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 3kqf_1_E DATA FIRST_RESID 4 DATA SEQUENCE LQNISVDYAT PHVVKISLNR ERQANSLSLA LLEELQNILT QINEEANTRV DATA SEQUENCE VILTGAGEKA FCAGADLKER AGXNEEQVRH AVSXIRTTXE XVEQLPQPVI DATA SEQUENCE AAINGIALGG GTELSLACDF RIAAESASLG LTETTLAIIP GAGGTQRLPR DATA SEQUENCE LIGVGRAKEL IYTGRRISAQ EAKEYGLVEF VVPVHLLEEK AIEIAEKIAS DATA SEQUENCE NGPIAVRLAK EAISNGIQVD LHTGLQXEKQ AYEGVIHTKD RLEGLQAFKE DATA SEQUENCE KRTPXYKGE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.867 176.870 -0.005 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 5 Q N -1.467 118.328 119.800 -0.008 0.000 1.988 5 Q HA 0.289 4.629 4.340 0.000 0.000 0.202 5 Q C -0.078 175.913 176.000 -0.014 0.000 0.760 5 Q CA -0.119 55.678 55.803 -0.010 0.000 0.940 5 Q CB 0.683 29.417 28.738 -0.007 0.000 1.214 5 Q HN 0.369 nan 8.270 nan 0.000 0.432 6 N N 0.654 119.342 118.700 -0.019 0.000 2.254 6 N HA 0.342 5.083 4.740 0.000 0.000 0.190 6 N C -0.215 175.274 175.510 -0.035 0.000 1.107 6 N CA 0.485 53.520 53.050 -0.026 0.000 0.869 6 N CB 1.337 39.808 38.487 -0.027 0.000 0.983 6 N HN 0.294 nan 8.380 nan 0.000 0.487 7 I N -0.005 120.546 120.570 -0.032 0.000 2.802 7 I HA 0.185 4.355 4.170 0.000 0.000 0.298 7 I C -0.581 175.518 176.117 -0.030 0.000 1.176 7 I CA -0.827 60.450 61.300 -0.038 0.000 1.025 7 I CB 2.347 40.322 38.000 -0.043 0.000 1.243 7 I HN -0.168 nan 8.210 nan 0.000 0.424 8 S N 3.741 119.422 115.700 -0.033 0.000 2.532 8 S HA 0.843 5.313 4.470 0.000 0.000 0.301 8 S C -0.960 173.619 174.600 -0.036 0.000 1.083 8 S CA -0.635 57.549 58.200 -0.026 0.000 1.025 8 S CB 2.102 65.290 63.200 -0.020 0.000 1.056 8 S HN 0.312 nan 8.310 nan 0.000 0.494 9 V N 2.744 122.639 119.914 -0.031 0.000 2.482 9 V HA 0.567 4.687 4.120 0.000 0.000 0.295 9 V C -1.146 174.922 176.094 -0.043 0.000 1.026 9 V CA -0.526 61.741 62.300 -0.055 0.000 0.856 9 V CB 1.467 33.263 31.823 -0.046 0.000 1.001 9 V HN 1.014 nan 8.190 nan 0.000 0.424 10 D N 2.623 122.973 120.400 -0.083 0.000 2.857 10 D HA 0.325 4.965 4.640 0.000 0.000 0.227 10 D C -1.374 174.860 176.300 -0.110 0.000 1.192 10 D CA -0.424 53.559 54.000 -0.030 0.000 0.857 10 D CB 2.722 43.523 40.800 0.002 0.000 1.645 10 D HN 0.399 nan 8.370 nan 0.000 0.482 11 Y N 1.144 121.438 120.300 -0.009 0.000 2.539 11 Y HA 0.242 4.792 4.550 0.000 0.000 0.352 11 Y C 1.412 177.306 175.900 -0.012 0.000 1.004 11 Y CA -0.200 57.893 58.100 -0.012 0.000 1.278 11 Y CB 1.145 39.590 38.460 -0.024 0.000 1.136 11 Y HN 0.564 nan 8.280 nan 0.000 0.528 12 A N 2.601 125.451 122.820 0.050 0.000 1.930 12 A HA 0.009 4.330 4.320 0.000 0.000 0.217 12 A C 1.131 178.749 177.584 0.057 0.000 1.175 12 A CA 1.729 53.789 52.037 0.038 0.000 0.627 12 A CB -0.296 18.709 19.000 0.008 0.000 0.815 12 A HN 0.648 nan 8.150 nan 0.000 0.443 13 T N -5.455 109.148 114.554 0.081 0.000 2.792 13 T HA 0.558 4.908 4.350 0.000 0.000 0.303 13 T C -3.441 171.310 174.700 0.085 0.000 1.310 13 T CA -1.939 60.201 62.100 0.067 0.000 1.007 13 T CB 1.303 70.205 68.868 0.056 0.000 1.335 13 T HN -0.132 nan 8.240 nan 0.000 0.504 14 P HA 0.180 nan 4.420 nan 0.000 0.261 14 P C 0.271 177.537 177.300 -0.058 0.000 1.183 14 P CA 0.729 63.740 63.100 -0.148 0.000 0.761 14 P CB -0.237 31.334 31.700 -0.216 0.000 0.785 15 H N -1.277 117.897 119.070 0.174 0.000 3.641 15 H HA -0.122 4.434 4.556 0.000 0.000 0.193 15 H C -0.286 175.153 175.328 0.185 0.000 1.013 15 H CA 0.562 56.722 56.048 0.187 0.000 1.212 15 H CB -1.967 27.860 29.762 0.107 0.000 1.089 15 H HN 0.190 nan 8.280 nan 0.000 0.339 16 V N 1.755 121.821 119.914 0.252 0.000 2.350 16 V HA 0.400 4.520 4.120 0.000 0.000 0.285 16 V C 0.289 176.328 176.094 -0.092 0.000 1.014 16 V CA -0.610 61.742 62.300 0.087 0.000 0.831 16 V CB 2.078 33.943 31.823 0.070 0.000 1.000 16 V HN 0.117 nan 8.190 nan 0.000 0.433 17 V N 5.890 125.644 119.914 -0.266 0.000 2.427 17 V HA 0.542 4.662 4.120 0.000 0.000 0.286 17 V C -0.025 175.914 176.094 -0.259 0.000 1.034 17 V CA -0.457 61.526 62.300 -0.527 0.000 0.893 17 V CB 1.589 33.008 31.823 -0.673 0.000 0.982 17 V HN 0.911 nan 8.190 nan 0.000 0.452 18 K N 6.996 127.264 120.400 -0.219 0.000 2.307 18 K HA 0.576 4.896 4.320 0.000 0.000 0.263 18 K C -1.203 175.332 176.600 -0.109 0.000 0.973 18 K CA -0.617 55.598 56.287 -0.119 0.000 0.846 18 K CB 1.216 33.672 32.500 -0.072 0.000 1.100 18 K HN 0.728 nan 8.250 nan 0.000 0.438 19 I N 2.796 123.317 120.570 -0.083 0.000 2.362 19 I HA 0.144 4.314 4.170 0.000 0.000 0.289 19 I C -0.262 175.822 176.117 -0.054 0.000 0.994 19 I CA -0.632 60.626 61.300 -0.070 0.000 1.158 19 I CB 1.884 39.843 38.000 -0.067 0.000 1.315 19 I HN 0.491 nan 8.210 nan 0.000 0.451 20 S N 7.380 123.048 115.700 -0.053 0.000 2.478 20 S HA 0.573 5.043 4.470 0.000 0.000 0.312 20 S C -0.501 174.056 174.600 -0.072 0.000 1.094 20 S CA -0.689 57.479 58.200 -0.052 0.000 1.081 20 S CB 0.732 63.912 63.200 -0.033 0.000 1.007 20 S HN 0.456 nan 8.310 nan 0.000 0.475 21 L N 4.904 126.060 121.223 -0.111 0.000 2.361 21 L HA 0.342 4.682 4.340 0.000 0.000 0.278 21 L C 0.462 177.279 176.870 -0.088 0.000 1.113 21 L CA -0.441 54.325 54.840 -0.123 0.000 0.849 21 L CB 0.218 42.157 42.059 -0.200 0.000 1.155 21 L HN 0.596 nan 8.230 nan 0.000 0.452 22 N N 4.577 123.239 118.700 -0.063 0.000 2.976 22 N HA 0.233 4.973 4.740 0.000 0.000 0.255 22 N C -0.518 174.969 175.510 -0.038 0.000 1.312 22 N CA -0.358 52.666 53.050 -0.044 0.000 0.897 22 N CB 0.335 38.803 38.487 -0.032 0.000 1.184 22 N HN 0.521 nan 8.380 nan 0.000 0.497 23 R N 1.402 121.877 120.500 -0.042 0.000 2.647 23 R HA 0.158 4.498 4.340 0.000 0.000 0.295 23 R C 0.431 176.714 176.300 -0.028 0.000 1.267 23 R CA -0.228 55.853 56.100 -0.033 0.000 1.386 23 R CB 0.589 30.867 30.300 -0.037 0.000 1.309 23 R HN 0.369 nan 8.270 nan 0.000 0.692 24 E N 1.140 121.327 120.200 -0.021 0.000 2.114 24 E HA -0.259 4.091 4.350 0.000 0.000 0.199 24 E C 1.386 177.981 176.600 -0.008 0.000 1.008 24 E CA 1.421 57.814 56.400 -0.013 0.000 0.810 24 E CB 0.088 29.784 29.700 -0.007 0.000 0.739 24 E HN 0.292 nan 8.360 nan 0.000 0.456 25 R N 0.274 120.769 120.500 -0.008 0.000 2.152 25 R HA -0.124 4.216 4.340 0.000 0.000 0.232 25 R C 1.149 177.446 176.300 -0.005 0.000 1.117 25 R CA 0.952 57.049 56.100 -0.004 0.000 0.981 25 R CB 0.009 30.306 30.300 -0.004 0.000 0.870 25 R HN 0.107 nan 8.270 nan 0.000 0.451 26 Q N -0.793 119.001 119.800 -0.010 0.000 2.201 26 Q HA 0.327 4.667 4.340 0.000 0.000 0.236 26 Q C -0.109 175.883 176.000 -0.013 0.000 0.857 26 Q CA 0.338 56.135 55.803 -0.010 0.000 1.025 26 Q CB 1.308 30.038 28.738 -0.013 0.000 1.124 26 Q HN 0.289 nan 8.270 nan 0.000 0.473 27 A N 0.919 123.732 122.820 -0.011 0.000 2.783 27 A HA -0.304 4.016 4.320 0.000 0.000 0.292 27 A C 0.096 177.662 177.584 -0.030 0.000 1.495 27 A CA 0.575 52.606 52.037 -0.010 0.000 0.787 27 A CB -2.140 16.860 19.000 0.001 0.000 1.017 27 A HN 0.548 nan 8.150 nan 0.000 0.516 28 N N -1.964 116.708 118.700 -0.046 0.000 2.721 28 N HA -0.217 4.523 4.740 0.000 0.000 0.249 28 N C 0.294 175.750 175.510 -0.090 0.000 1.072 28 N CA 1.477 54.478 53.050 -0.081 0.000 0.710 28 N CB -2.022 36.391 38.487 -0.122 0.000 0.993 28 N HN 1.805 nan 8.380 nan 0.000 0.547 29 S N -0.631 115.035 115.700 -0.057 0.000 2.579 29 S HA 0.358 4.828 4.470 0.000 0.000 0.275 29 S C 0.728 175.296 174.600 -0.053 0.000 1.345 29 S CA -0.705 57.466 58.200 -0.048 0.000 1.031 29 S CB 1.149 64.333 63.200 -0.026 0.000 0.892 29 S HN 0.284 nan 8.310 nan 0.000 0.529 30 L N 3.404 124.598 121.223 -0.049 0.000 2.385 30 L HA 0.256 4.596 4.340 0.000 0.000 0.285 30 L C 0.917 177.766 176.870 -0.034 0.000 1.125 30 L CA -0.471 54.340 54.840 -0.049 0.000 0.890 30 L CB -0.399 41.631 42.059 -0.048 0.000 1.251 30 L HN 0.874 nan 8.230 nan 0.000 0.445 31 S N 2.220 117.901 115.700 -0.031 0.000 2.693 31 S HA 0.453 4.923 4.470 0.000 0.000 0.276 31 S C 1.197 175.787 174.600 -0.017 0.000 1.192 31 S CA -0.925 57.264 58.200 -0.019 0.000 0.994 31 S CB 1.496 64.688 63.200 -0.015 0.000 1.012 31 S HN 0.507 nan 8.310 nan 0.000 0.550 32 L N 0.741 121.963 121.223 -0.002 0.000 2.012 32 L HA -0.100 4.240 4.340 0.000 0.000 0.210 32 L C 3.091 179.964 176.870 0.005 0.000 1.073 32 L CA 1.723 56.568 54.840 0.008 0.000 0.748 32 L CB -1.172 40.912 42.059 0.043 0.000 0.891 32 L HN 0.935 nan 8.230 nan 0.000 0.431 33 A N 0.102 122.925 122.820 0.004 0.000 1.883 33 A HA -0.236 4.084 4.320 0.000 0.000 0.217 33 A C 2.321 179.898 177.584 -0.010 0.000 1.186 33 A CA 1.827 53.864 52.037 0.000 0.000 0.624 33 A CB -0.791 18.208 19.000 -0.001 0.000 0.822 33 A HN 0.421 nan 8.150 nan 0.000 0.444 34 L N -0.505 120.707 121.223 -0.019 0.000 2.017 34 L HA -0.152 4.188 4.340 0.000 0.000 0.208 34 L C 2.416 179.267 176.870 -0.033 0.000 1.073 34 L CA 1.510 56.331 54.840 -0.031 0.000 0.745 34 L CB -0.260 41.773 42.059 -0.042 0.000 0.894 34 L HN 0.429 nan 8.230 nan 0.000 0.432 35 L N -0.277 120.927 121.223 -0.033 0.000 2.042 35 L HA -0.244 4.096 4.340 0.000 0.000 0.210 35 L C 2.543 179.398 176.870 -0.026 0.000 1.076 35 L CA 1.586 56.404 54.840 -0.036 0.000 0.749 35 L CB -0.607 41.425 42.059 -0.047 0.000 0.893 35 L HN 0.353 nan 8.230 nan 0.000 0.432 36 E N 0.083 120.275 120.200 -0.013 0.000 2.051 36 E HA -0.253 4.097 4.350 0.000 0.000 0.192 36 E C 2.057 178.653 176.600 -0.006 0.000 0.991 36 E CA 1.556 57.955 56.400 -0.002 0.000 0.799 36 E CB -0.077 29.630 29.700 0.012 0.000 0.748 36 E HN 0.638 nan 8.360 nan 0.000 0.449 37 E N 0.927 121.121 120.200 -0.010 0.000 2.152 37 E HA -0.176 4.175 4.350 0.000 0.000 0.192 37 E C 2.187 178.777 176.600 -0.017 0.000 0.983 37 E CA 0.574 56.967 56.400 -0.011 0.000 0.818 37 E CB -0.171 29.522 29.700 -0.012 0.000 0.758 37 E HN 0.123 nan 8.360 nan 0.000 0.467 38 L N 1.570 122.778 121.223 -0.024 0.000 2.017 38 L HA -0.169 4.171 4.340 0.000 0.000 0.208 38 L C 2.359 179.216 176.870 -0.022 0.000 1.073 38 L CA 1.908 56.730 54.840 -0.030 0.000 0.745 38 L CB -0.577 41.459 42.059 -0.040 0.000 0.894 38 L HN 0.089 nan 8.230 nan 0.000 0.432 39 Q N -0.716 119.073 119.800 -0.018 0.000 2.135 39 Q HA -0.208 4.133 4.340 0.000 0.000 0.204 39 Q C 1.931 177.927 176.000 -0.006 0.000 0.981 39 Q CA 1.610 57.406 55.803 -0.012 0.000 0.856 39 Q CB -0.262 28.469 28.738 -0.011 0.000 0.902 39 Q HN 0.569 nan 8.270 nan 0.000 0.425 40 N N 0.715 119.413 118.700 -0.005 0.000 2.120 40 N HA -0.106 4.634 4.740 0.000 0.000 0.188 40 N C 1.767 177.277 175.510 0.000 0.000 1.024 40 N CA 1.059 54.109 53.050 0.000 0.000 0.852 40 N CB -0.181 38.307 38.487 0.002 0.000 1.003 40 N HN 0.259 nan 8.380 nan 0.000 0.424 41 I N 0.722 121.289 120.570 -0.005 0.000 2.252 41 I HA -0.207 3.963 4.170 0.000 0.000 0.245 41 I C 2.007 178.120 176.117 -0.005 0.000 1.102 41 I CA 0.793 62.089 61.300 -0.006 0.000 1.385 41 I CB -0.221 37.768 38.000 -0.018 0.000 1.064 41 I HN 0.056 nan 8.210 nan 0.000 0.414 42 L N 0.005 121.223 121.223 -0.009 0.000 2.083 42 L HA -0.188 4.152 4.340 0.000 0.000 0.209 42 L C 2.613 179.483 176.870 0.001 0.000 1.083 42 L CA 1.421 56.257 54.840 -0.007 0.000 0.752 42 L CB -0.843 41.210 42.059 -0.010 0.000 0.899 42 L HN 0.255 nan 8.230 nan 0.000 0.433 43 T N -1.156 113.399 114.554 0.003 0.000 2.746 43 T HA -0.268 4.082 4.350 0.000 0.000 0.267 43 T C 1.825 176.532 174.700 0.012 0.000 1.039 43 T CA 1.437 63.541 62.100 0.007 0.000 1.142 43 T CB -0.103 68.769 68.868 0.007 0.000 0.866 43 T HN 0.369 nan 8.240 nan 0.000 0.444 44 Q N 0.355 120.164 119.800 0.014 0.000 2.046 44 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 44 Q C 2.294 178.311 176.000 0.029 0.000 0.975 44 Q CA 1.312 57.128 55.803 0.022 0.000 0.836 44 Q CB -0.275 28.478 28.738 0.025 0.000 0.896 44 Q HN 0.511 nan 8.270 nan 0.000 0.428 45 I N 1.408 121.993 120.570 0.025 0.000 2.361 45 I HA -0.266 3.904 4.170 0.000 0.000 0.251 45 I C 2.158 178.293 176.117 0.030 0.000 1.133 45 I CA 1.093 62.412 61.300 0.032 0.000 1.413 45 I CB -0.395 37.613 38.000 0.013 0.000 1.073 45 I HN 0.343 nan 8.210 nan 0.000 0.424 46 N N 1.074 119.786 118.700 0.020 0.000 2.205 46 N HA -0.221 4.519 4.740 0.000 0.000 0.186 46 N C 1.576 177.098 175.510 0.021 0.000 1.015 46 N CA 1.379 54.439 53.050 0.017 0.000 0.862 46 N CB 0.059 38.554 38.487 0.012 0.000 0.986 46 N HN 0.244 nan 8.380 nan 0.000 0.429 47 E N -0.094 120.121 120.200 0.025 0.000 2.474 47 E HA 0.080 4.431 4.350 0.000 0.000 0.195 47 E C -0.384 176.236 176.600 0.033 0.000 1.039 47 E CA 0.117 56.533 56.400 0.025 0.000 0.881 47 E CB 0.179 29.893 29.700 0.023 0.000 0.970 47 E HN 0.559 nan 8.360 nan 0.000 0.486 48 E N 0.020 120.247 120.200 0.045 0.000 2.301 48 E HA 0.384 4.734 4.350 0.000 0.000 0.275 48 E C 0.426 177.064 176.600 0.063 0.000 1.030 48 E CA -0.176 56.260 56.400 0.061 0.000 0.852 48 E CB 1.587 31.342 29.700 0.093 0.000 1.060 48 E HN -0.000 nan 8.360 nan 0.000 0.401 49 A N 3.296 126.155 122.820 0.064 0.000 2.035 49 A HA -0.092 4.229 4.320 0.000 0.000 0.208 49 A C 1.677 179.324 177.584 0.105 0.000 1.206 49 A CA 0.335 52.411 52.037 0.064 0.000 0.773 49 A CB -0.154 18.874 19.000 0.047 0.000 0.878 49 A HN 0.698 nan 8.150 nan 0.000 0.469 50 N N 0.876 119.648 118.700 0.120 0.000 2.120 50 N HA -0.081 4.659 4.740 0.000 0.000 0.188 50 N C 0.220 175.912 175.510 0.302 0.000 1.024 50 N CA 1.653 54.810 53.050 0.179 0.000 0.852 50 N CB -1.401 37.103 38.487 0.029 0.000 1.003 50 N HN 0.192 nan 8.380 nan 0.000 0.424 51 T N 1.428 116.140 114.554 0.262 0.000 2.799 51 T HA 0.248 4.598 4.350 0.000 0.000 0.296 51 T C 1.047 175.845 174.700 0.165 0.000 0.947 51 T CA -0.339 61.920 62.100 0.266 0.000 1.141 51 T CB 1.371 70.354 68.868 0.192 0.000 0.891 51 T HN 0.245 nan 8.240 nan 0.000 0.533 52 R N 1.702 122.301 120.500 0.164 0.000 2.279 52 R HA 0.335 4.675 4.340 0.000 0.000 0.195 52 R C -0.164 176.171 176.300 0.057 0.000 0.905 52 R CA 0.145 56.292 56.100 0.078 0.000 1.044 52 R CB 0.733 31.049 30.300 0.028 0.000 1.056 52 R HN 0.380 nan 8.270 nan 0.000 0.535 53 V N 0.771 120.723 119.914 0.062 0.000 3.048 53 V HA 0.333 4.453 4.120 0.000 0.000 0.303 53 V C -0.895 175.192 176.094 -0.012 0.000 1.214 53 V CA -0.969 61.344 62.300 0.022 0.000 0.984 53 V CB 2.776 34.617 31.823 0.031 0.000 1.054 53 V HN -0.268 nan 8.190 nan 0.000 0.430 54 V N 4.266 124.154 119.914 -0.045 0.000 2.540 54 V HA 0.579 4.699 4.120 0.000 0.000 0.302 54 V C -0.482 175.562 176.094 -0.083 0.000 1.035 54 V CA -0.438 61.819 62.300 -0.071 0.000 0.873 54 V CB 1.895 33.680 31.823 -0.063 0.000 0.992 54 V HN 0.692 nan 8.190 nan 0.000 0.428 55 I N 5.255 125.778 120.570 -0.078 0.000 2.354 55 I HA 0.444 4.614 4.170 0.000 0.000 0.292 55 I C -0.841 175.255 176.117 -0.034 0.000 0.989 55 I CA -0.678 60.584 61.300 -0.064 0.000 1.188 55 I CB 1.775 39.745 38.000 -0.049 0.000 1.342 55 I HN 0.380 nan 8.210 nan 0.000 0.457 56 L N 6.594 127.821 121.223 0.007 0.000 2.313 56 L HA 0.691 5.032 4.340 0.000 0.000 0.283 56 L C -0.309 176.666 176.870 0.177 0.000 1.013 56 L CA 0.487 55.361 54.840 0.057 0.000 0.816 56 L CB 1.616 43.720 42.059 0.076 0.000 1.236 56 L HN 0.674 nan 8.230 nan 0.000 0.419 57 T N 2.423 117.040 114.554 0.105 0.000 2.754 57 T HA 0.822 5.172 4.350 0.000 0.000 0.296 57 T C -0.766 173.924 174.700 -0.016 0.000 1.205 57 T CA -0.130 62.075 62.100 0.176 0.000 1.009 57 T CB 1.412 70.356 68.868 0.127 0.000 1.368 57 T HN 0.833 nan 8.240 nan 0.000 0.509 58 G N 0.388 109.204 108.800 0.025 0.000 2.453 58 G HA2 0.691 4.651 3.960 0.000 0.000 0.323 58 G HA3 0.691 4.651 3.960 0.000 0.000 0.323 58 G C -0.444 174.453 174.900 -0.005 0.000 1.198 58 G CA -0.258 44.799 45.100 -0.071 0.000 0.959 58 G HN 0.935 nan 8.290 nan 0.000 0.482 59 A N -0.048 122.757 122.820 -0.026 0.000 2.386 59 A HA 0.801 5.121 4.320 0.000 0.000 0.248 59 A C 1.162 178.750 177.584 0.007 0.000 1.082 59 A CA 0.937 52.970 52.037 -0.007 0.000 0.789 59 A CB -0.110 18.880 19.000 -0.017 0.000 1.025 59 A HN 2.697 nan 8.150 nan 0.000 0.490 60 G N 0.811 109.621 108.800 0.015 0.000 2.760 60 G HA2 -0.089 3.871 3.960 0.000 0.000 0.246 60 G HA3 -0.089 3.871 3.960 0.000 0.000 0.246 60 G C 0.001 174.921 174.900 0.034 0.000 1.359 60 G CA 0.264 45.377 45.100 0.021 0.000 0.861 60 G HN 1.539 nan 8.290 nan 0.000 0.541 61 E N -0.997 119.224 120.200 0.035 0.000 2.548 61 E HA 0.326 4.677 4.350 0.000 0.000 0.206 61 E C 1.385 178.010 176.600 0.043 0.000 1.005 61 E CA 0.156 56.581 56.400 0.042 0.000 0.951 61 E CB 0.392 30.116 29.700 0.040 0.000 1.035 61 E HN 0.547 nan 8.360 nan 0.000 0.470 62 K N 0.716 121.140 120.400 0.040 0.000 2.262 62 K HA 0.323 4.643 4.320 0.000 0.000 0.200 62 K C 0.549 177.180 176.600 0.052 0.000 1.058 62 K CA 0.629 56.939 56.287 0.039 0.000 0.974 62 K CB 0.966 33.483 32.500 0.029 0.000 0.910 62 K HN 0.090 nan 8.250 nan 0.000 0.484 63 A N 0.641 123.495 122.820 0.057 0.000 2.398 63 A HA 0.415 4.735 4.320 0.000 0.000 0.301 63 A C -0.369 177.279 177.584 0.107 0.000 1.041 63 A CA -0.701 51.381 52.037 0.075 0.000 0.711 63 A CB 0.766 19.790 19.000 0.039 0.000 1.240 63 A HN 0.172 nan 8.150 nan 0.000 0.420 64 F N 2.209 122.160 119.950 0.002 0.000 2.094 64 F HA 0.315 4.842 4.527 0.000 0.000 0.291 64 F C 0.709 176.507 175.800 -0.004 0.000 1.109 64 F CA 0.935 58.934 58.000 -0.002 0.000 1.221 64 F CB 0.175 39.175 39.000 -0.000 0.000 1.014 64 F HN 0.787 nan 8.300 nan 0.000 0.473 65 C N 0.656 119.933 119.300 -0.038 0.000 3.050 65 C HA 0.627 5.087 4.460 0.000 0.000 0.416 65 C C 0.729 175.732 174.990 0.020 0.000 0.994 65 C CA -0.461 58.474 59.018 -0.138 0.000 1.222 65 C CB 0.116 27.659 27.740 -0.327 0.000 1.612 65 C HN 0.672 nan 8.230 nan 0.000 0.550 66 A N 3.762 126.582 122.820 0.001 0.000 2.238 66 A HA 0.583 4.903 4.320 0.000 0.000 0.208 66 A C 1.529 179.123 177.584 0.017 0.000 1.177 66 A CA 1.653 53.703 52.037 0.022 0.000 0.804 66 A CB -0.857 18.150 19.000 0.013 0.000 0.823 66 A HN 2.809 nan 8.150 nan 0.000 0.482 67 G N -1.155 107.647 108.800 0.005 0.000 2.508 67 G HA2 0.284 4.245 3.960 0.000 0.000 0.220 67 G HA3 0.284 4.245 3.960 0.000 0.000 0.220 67 G C 0.322 175.216 174.900 -0.010 0.000 1.287 67 G CA -0.328 44.774 45.100 0.003 0.000 0.916 67 G HN 1.685 nan 8.290 nan 0.000 0.574 68 A N 0.221 123.038 122.820 -0.005 0.000 2.546 68 A HA 0.438 4.758 4.320 0.000 0.000 0.243 68 A C 0.671 178.251 177.584 -0.007 0.000 1.063 68 A CA 1.111 53.143 52.037 -0.009 0.000 0.757 68 A CB 0.110 19.107 19.000 -0.005 0.000 0.991 68 A HN 1.141 nan 8.150 nan 0.000 0.503 69 D N 2.485 122.879 120.400 -0.011 0.000 2.426 69 D HA 0.030 4.670 4.640 0.000 0.000 0.261 69 D C 0.998 177.297 176.300 -0.002 0.000 1.245 69 D CA 0.262 54.258 54.000 -0.008 0.000 0.917 69 D CB 0.321 41.115 40.800 -0.010 0.000 1.123 69 D HN 0.482 nan 8.370 nan 0.000 0.508 70 L N 3.617 124.840 121.223 -0.000 0.000 2.217 70 L HA -0.112 4.228 4.340 0.000 0.000 0.211 70 L C 2.231 179.102 176.870 0.003 0.000 1.107 70 L CA 0.632 55.474 54.840 0.003 0.000 0.783 70 L CB -0.292 41.769 42.059 0.004 0.000 0.919 70 L HN 0.278 nan 8.230 nan 0.000 0.442 71 K N 0.627 121.028 120.400 0.002 0.000 2.288 71 K HA -0.153 4.167 4.320 0.000 0.000 0.201 71 K C 1.917 178.519 176.600 0.003 0.000 1.048 71 K CA 1.149 57.437 56.287 0.002 0.000 0.956 71 K CB 0.120 32.620 32.500 0.001 0.000 0.746 71 K HN 0.260 nan 8.250 nan 0.000 0.461 72 E N -0.838 119.364 120.200 0.003 0.000 2.166 72 E HA -0.060 4.290 4.350 0.000 0.000 0.192 72 E C 1.716 178.321 176.600 0.008 0.000 0.967 72 E CA 0.191 56.594 56.400 0.005 0.000 0.840 72 E CB 0.102 29.805 29.700 0.005 0.000 0.795 72 E HN 0.040 nan 8.360 nan 0.000 0.470 73 R N 0.606 121.110 120.500 0.007 0.000 2.153 73 R HA 0.090 4.430 4.340 0.000 0.000 0.218 73 R C 1.835 178.140 176.300 0.008 0.000 1.072 73 R CA 1.262 57.367 56.100 0.008 0.000 0.990 73 R CB -0.447 29.857 30.300 0.006 0.000 0.889 73 R HN 0.172 nan 8.270 nan 0.000 0.452 74 A N -0.197 122.627 122.820 0.007 0.000 1.892 74 A HA 0.033 4.354 4.320 0.000 0.000 0.218 74 A C 1.382 178.970 177.584 0.007 0.000 1.188 74 A CA 1.597 53.638 52.037 0.006 0.000 0.631 74 A CB -1.067 17.936 19.000 0.005 0.000 0.822 74 A HN 0.464 nan 8.150 nan 0.000 0.447 78 E N 0.306 120.514 120.200 0.013 0.000 2.110 78 E HA -0.236 4.115 4.350 0.000 0.000 0.193 78 E C 0.984 177.596 176.600 0.020 0.000 0.988 78 E CA 1.881 58.289 56.400 0.015 0.000 0.804 78 E CB -0.250 29.457 29.700 0.011 0.000 0.745 78 E HN 0.803 nan 8.360 nan 0.000 0.458 79 E N 0.335 120.547 120.200 0.019 0.000 2.072 79 E HA -0.226 4.124 4.350 0.000 0.000 0.191 79 E C 2.224 178.849 176.600 0.041 0.000 0.985 79 E CA 1.164 57.579 56.400 0.025 0.000 0.801 79 E CB 0.028 29.737 29.700 0.014 0.000 0.750 79 E HN 0.171 nan 8.360 nan 0.000 0.452 80 Q N 0.211 120.033 119.800 0.037 0.000 2.167 80 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 80 Q C 1.958 178.000 176.000 0.069 0.000 0.970 80 Q CA 1.247 57.083 55.803 0.055 0.000 0.855 80 Q CB 0.004 28.764 28.738 0.036 0.000 0.911 80 Q HN 0.208 nan 8.270 nan 0.000 0.438 81 V N 0.363 120.304 119.914 0.045 0.000 2.427 81 V HA -0.230 3.890 4.120 0.000 0.000 0.248 81 V C 2.262 178.376 176.094 0.035 0.000 1.051 81 V CA 1.993 64.313 62.300 0.033 0.000 1.048 81 V CB -0.479 31.356 31.823 0.021 0.000 0.666 81 V HN 0.342 nan 8.190 nan 0.000 0.456 82 R N -0.489 120.038 120.500 0.045 0.000 2.080 82 R HA -0.228 4.112 4.340 0.000 0.000 0.236 82 R C 2.382 178.716 176.300 0.057 0.000 1.137 82 R CA 2.156 58.282 56.100 0.044 0.000 0.943 82 R CB -0.580 29.748 30.300 0.048 0.000 0.846 82 R HN 0.652 nan 8.270 nan 0.000 0.431 83 H N 0.493 119.564 119.070 0.001 0.000 2.353 83 H HA -0.029 4.527 4.556 0.000 0.000 0.300 83 H C 1.823 177.151 175.328 -0.000 0.000 1.090 83 H CA 1.835 57.883 56.048 0.000 0.000 1.327 83 H CB -0.113 29.649 29.762 -0.000 0.000 1.383 83 H HN 0.262 nan 8.280 nan 0.000 0.508 84 A N -0.018 122.763 122.820 -0.065 0.000 1.902 84 A HA -0.108 4.212 4.320 0.000 0.000 0.217 84 A C 2.676 180.193 177.584 -0.112 0.000 1.181 84 A CA 1.693 53.663 52.037 -0.111 0.000 0.623 84 A CB -0.905 18.086 19.000 -0.015 0.000 0.818 84 A HN 0.336 nan 8.150 nan 0.000 0.443 85 V N 0.419 120.295 119.914 -0.062 0.000 2.343 85 V HA -0.140 3.980 4.120 0.000 0.000 0.247 85 V C 1.726 177.781 176.094 -0.065 0.000 1.051 85 V CA 1.445 63.718 62.300 -0.046 0.000 1.036 85 V CB -0.944 30.869 31.823 -0.017 0.000 0.654 85 V HN 0.466 nan 8.190 nan 0.000 0.451 89 R N 1.189 121.668 120.500 -0.036 0.000 2.083 89 R HA -0.117 4.223 4.340 0.000 0.000 0.237 89 R C 1.904 178.192 176.300 -0.020 0.000 1.137 89 R CA 2.295 58.382 56.100 -0.022 0.000 0.951 89 R CB -0.582 29.707 30.300 -0.019 0.000 0.851 89 R HN 0.331 nan 8.270 nan 0.000 0.434 90 T N 0.831 115.367 114.554 -0.030 0.000 2.720 90 T HA -0.103 4.247 4.350 0.000 0.000 0.268 90 T C 1.109 175.797 174.700 -0.020 0.000 1.037 90 T CA 1.412 63.498 62.100 -0.023 0.000 1.144 90 T CB -0.225 68.626 68.868 -0.030 0.000 0.864 90 T HN 0.343 nan 8.240 nan 0.000 0.444 96 E N 1.135 121.337 120.200 0.004 0.000 2.204 96 E HA -0.197 4.154 4.350 0.000 0.000 0.194 96 E C 1.560 178.164 176.600 0.008 0.000 0.989 96 E CA 1.634 58.039 56.400 0.007 0.000 0.824 96 E CB -0.089 29.617 29.700 0.011 0.000 0.756 96 E HN 0.740 nan 8.360 nan 0.000 0.477 97 Q N 0.354 120.157 119.800 0.005 0.000 2.360 97 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 97 Q C 0.125 176.128 176.000 0.005 0.000 0.915 97 Q CA -0.431 55.376 55.803 0.006 0.000 0.943 97 Q CB 0.349 29.090 28.738 0.005 0.000 1.064 97 Q HN 0.207 nan 8.270 nan 0.000 0.511 98 L N 1.745 122.970 121.223 0.003 0.000 2.514 98 L HA 0.023 4.363 4.340 0.000 0.000 0.280 98 L C -1.785 175.088 176.870 0.005 0.000 1.223 98 L CA -0.895 53.947 54.840 0.003 0.000 0.864 98 L CB 0.633 42.691 42.059 -0.002 0.000 1.118 98 L HN -0.115 nan 8.230 nan 0.000 0.494 99 P HA -0.120 nan 4.420 nan 0.000 0.216 99 P C -0.572 176.733 177.300 0.008 0.000 1.150 99 P CA 1.167 64.271 63.100 0.007 0.000 0.837 99 P CB 0.202 31.907 31.700 0.008 0.000 0.786 100 Q N -0.324 119.481 119.800 0.009 0.000 2.260 100 Q HA 0.310 4.650 4.340 0.000 0.000 0.242 100 Q C -2.316 173.687 176.000 0.004 0.000 0.932 100 Q CA -2.115 53.694 55.803 0.010 0.000 0.891 100 Q CB -0.695 28.051 28.738 0.014 0.000 1.222 100 Q HN 0.045 nan 8.270 nan 0.000 0.453 101 P HA 0.034 nan 4.420 nan 0.000 0.269 101 P C -1.097 176.171 177.300 -0.053 0.000 1.209 101 P CA -0.053 63.047 63.100 -0.000 0.000 0.776 101 P CB 0.624 32.350 31.700 0.042 0.000 0.876 102 V N 4.778 124.636 119.914 -0.094 0.000 2.444 102 V HA 0.375 4.495 4.120 0.000 0.000 0.294 102 V C 0.217 176.160 176.094 -0.250 0.000 1.022 102 V CA -0.433 61.792 62.300 -0.125 0.000 0.850 102 V CB 1.363 33.144 31.823 -0.069 0.000 0.992 102 V HN 0.375 nan 8.190 nan 0.000 0.426 103 I N 3.989 124.379 120.570 -0.299 0.000 2.336 103 I HA 0.619 4.789 4.170 0.000 0.000 0.292 103 I C 0.620 176.614 176.117 -0.204 0.000 0.991 103 I CA -0.455 60.578 61.300 -0.446 0.000 1.227 103 I CB 1.713 39.433 38.000 -0.466 0.000 1.366 103 I HN 0.683 nan 8.210 nan 0.000 0.466 104 A N 5.663 128.380 122.820 -0.172 0.000 2.302 104 A HA 0.702 5.023 4.320 0.000 0.000 0.295 104 A C 0.210 177.727 177.584 -0.110 0.000 1.235 104 A CA -0.412 51.577 52.037 -0.080 0.000 0.876 104 A CB 0.351 19.266 19.000 -0.141 0.000 1.133 104 A HN 0.804 nan 8.150 nan 0.000 0.533 105 A N 4.145 126.956 122.820 -0.015 0.000 2.444 105 A HA 0.569 4.889 4.320 0.000 0.000 0.332 105 A C -0.107 177.456 177.584 -0.034 0.000 1.430 105 A CA -0.369 51.660 52.037 -0.013 0.000 0.975 105 A CB -0.396 18.626 19.000 0.038 0.000 1.147 105 A HN 0.747 nan 8.150 nan 0.000 0.524 106 I N 3.915 124.350 120.570 -0.224 0.000 2.294 106 I HA 0.063 4.233 4.170 0.000 0.000 0.295 106 I C 0.849 176.939 176.117 -0.045 0.000 1.098 106 I CA -0.459 60.627 61.300 -0.357 0.000 1.277 106 I CB 0.409 38.109 38.000 -0.500 0.000 1.434 106 I HN 0.802 nan 8.210 nan 0.000 0.498 107 N N 4.968 123.740 118.700 0.120 0.000 2.398 107 N HA 0.117 4.857 4.740 0.000 0.000 0.188 107 N C 0.470 176.034 175.510 0.090 0.000 1.122 107 N CA 0.140 53.249 53.050 0.099 0.000 0.866 107 N CB 1.188 39.746 38.487 0.118 0.000 0.970 107 N HN 0.677 nan 8.380 nan 0.000 0.462 108 G N 0.901 109.766 108.800 0.108 0.000 2.450 108 G HA2 0.285 4.245 3.960 0.000 0.000 0.273 108 G HA3 0.285 4.245 3.960 0.000 0.000 0.273 108 G C -1.075 173.884 174.900 0.098 0.000 1.221 108 G CA -0.563 44.590 45.100 0.088 0.000 0.900 108 G HN 0.256 nan 8.290 nan 0.000 0.483 109 I N -0.548 120.077 120.570 0.091 0.000 2.752 109 I HA 0.571 4.741 4.170 0.000 0.000 0.287 109 I C 0.086 176.291 176.117 0.147 0.000 1.188 109 I CA -0.108 61.245 61.300 0.088 0.000 1.427 109 I CB 1.197 39.236 38.000 0.065 0.000 1.365 109 I HN 0.798 nan 8.210 nan 0.000 0.585 110 A N 7.971 130.867 122.820 0.128 0.000 2.357 110 A HA 0.813 5.133 4.320 0.000 0.000 0.295 110 A C -0.824 176.825 177.584 0.109 0.000 1.121 110 A CA -0.585 51.563 52.037 0.186 0.000 0.742 110 A CB 1.024 20.118 19.000 0.157 0.000 1.181 110 A HN 0.799 nan 8.150 nan 0.000 0.454 111 L N 2.017 123.300 121.223 0.100 0.000 2.371 111 L HA 0.692 5.032 4.340 0.000 0.000 0.262 111 L C 1.347 178.251 176.870 0.058 0.000 1.006 111 L CA -0.027 54.851 54.840 0.064 0.000 0.818 111 L CB 2.111 44.199 42.059 0.047 0.000 1.354 111 L HN 1.166 nan 8.230 nan 0.000 0.415 112 G N 1.570 110.396 108.800 0.043 0.000 2.702 112 G HA2 -0.395 3.565 3.960 0.000 0.000 0.342 112 G HA3 -0.395 3.565 3.960 0.000 0.000 0.342 112 G C 0.997 175.921 174.900 0.040 0.000 1.258 112 G CA 0.812 45.933 45.100 0.035 0.000 0.990 112 G HN 1.027 nan 8.290 nan 0.000 0.548 113 G N 0.352 109.170 108.800 0.030 0.000 2.475 113 G HA2 0.124 4.084 3.960 0.000 0.000 0.220 113 G HA3 0.124 4.084 3.960 0.000 0.000 0.220 113 G C 1.828 176.759 174.900 0.051 0.000 1.125 113 G CA 1.980 47.096 45.100 0.026 0.000 0.755 113 G HN 1.656 nan 8.290 nan 0.000 0.565 114 G N -0.029 108.814 108.800 0.072 0.000 2.402 114 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 114 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 114 G C 1.822 176.870 174.900 0.246 0.000 1.162 114 G CA 1.611 46.806 45.100 0.158 0.000 0.777 114 G HN 0.373 nan 8.290 nan 0.000 0.539 115 T N 0.884 115.524 114.554 0.144 0.000 2.821 115 T HA -0.052 4.298 4.350 0.000 0.000 0.267 115 T C 2.182 176.928 174.700 0.076 0.000 1.046 115 T CA 1.484 63.640 62.100 0.093 0.000 1.139 115 T CB -0.131 68.770 68.868 0.056 0.000 0.871 115 T HN 0.450 nan 8.240 nan 0.000 0.454 116 E N 0.459 120.700 120.200 0.069 0.000 2.106 116 E HA -0.059 4.291 4.350 0.000 0.000 0.192 116 E C 2.094 178.732 176.600 0.063 0.000 0.984 116 E CA 0.567 56.997 56.400 0.050 0.000 0.806 116 E CB -0.194 29.527 29.700 0.034 0.000 0.750 116 E HN 0.212 nan 8.360 nan 0.000 0.458 117 L N 0.882 122.164 121.223 0.098 0.000 2.017 117 L HA -0.162 4.178 4.340 0.000 0.000 0.208 117 L C 2.159 179.117 176.870 0.146 0.000 1.073 117 L CA 1.739 56.650 54.840 0.119 0.000 0.745 117 L CB -0.495 41.646 42.059 0.136 0.000 0.894 117 L HN -0.080 nan 8.230 nan 0.000 0.432 118 S N -0.445 115.360 115.700 0.174 0.000 2.370 118 S HA -0.170 4.300 4.470 0.000 0.000 0.226 118 S C 1.917 176.526 174.600 0.015 0.000 1.033 118 S CA 1.738 59.963 58.200 0.040 0.000 1.011 118 S CB -0.475 62.664 63.200 -0.102 0.000 0.852 118 S HN 0.464 nan 8.310 nan 0.000 0.457 119 L N 0.771 122.010 121.223 0.027 0.000 2.201 119 L HA -0.037 4.303 4.340 0.000 0.000 0.212 119 L C 2.562 179.446 176.870 0.023 0.000 1.105 119 L CA 0.922 55.774 54.840 0.020 0.000 0.775 119 L CB -0.489 41.581 42.059 0.018 0.000 0.913 119 L HN 0.312 nan 8.230 nan 0.000 0.440 120 A N -1.182 121.656 122.820 0.029 0.000 2.067 120 A HA -0.049 4.272 4.320 0.000 0.000 0.217 120 A C 1.282 178.876 177.584 0.016 0.000 1.156 120 A CA 0.150 52.200 52.037 0.023 0.000 0.683 120 A CB -0.664 18.351 19.000 0.024 0.000 0.808 120 A HN 0.427 nan 8.150 nan 0.000 0.455 121 C N 0.455 119.763 119.300 0.013 0.000 2.656 121 C HA 0.109 4.570 4.460 0.000 0.000 0.391 121 C C 1.594 176.578 174.990 -0.010 0.000 1.300 121 C CA -0.431 58.577 59.018 -0.017 0.000 2.302 121 C CB 0.042 27.757 27.740 -0.042 0.000 2.655 121 C HN 0.612 nan 8.230 nan 0.000 0.656 122 D N 0.199 120.579 120.400 -0.033 0.000 2.117 122 D HA -0.035 4.605 4.640 0.000 0.000 0.197 122 D C 0.164 176.574 176.300 0.183 0.000 0.987 122 D CA 1.852 55.885 54.000 0.054 0.000 0.829 122 D CB 0.110 40.949 40.800 0.066 0.000 0.961 122 D HN 0.680 nan 8.370 nan 0.000 0.460 123 F N -1.491 118.475 119.950 0.028 0.000 2.741 123 F HA 0.611 5.138 4.527 0.000 0.000 0.313 123 F C -1.298 174.520 175.800 0.030 0.000 1.153 123 F CA -1.454 56.563 58.000 0.029 0.000 0.931 123 F CB 1.178 40.211 39.000 0.055 0.000 1.335 123 F HN -0.479 nan 8.300 nan 0.000 0.460 124 R N 1.274 121.937 120.500 0.271 0.000 2.686 124 R HA 0.784 5.124 4.340 0.000 0.000 0.283 124 R C -1.631 174.803 176.300 0.224 0.000 0.978 124 R CA -0.748 55.416 56.100 0.106 0.000 0.897 124 R CB 2.615 32.914 30.300 -0.000 0.000 1.192 124 R HN 0.706 nan 8.270 nan 0.000 0.457 125 I N 1.681 122.332 120.570 0.135 0.000 2.436 125 I HA 0.598 4.768 4.170 0.000 0.000 0.289 125 I C -0.465 175.670 176.117 0.030 0.000 1.010 125 I CA -0.799 60.603 61.300 0.171 0.000 1.098 125 I CB 2.140 40.229 38.000 0.148 0.000 1.266 125 I HN 0.644 nan 8.210 nan 0.000 0.434 126 A N 4.468 127.305 122.820 0.028 0.000 2.355 126 A HA 0.903 5.223 4.320 0.000 0.000 0.324 126 A C -0.240 177.337 177.584 -0.010 0.000 1.117 126 A CA -0.624 51.398 52.037 -0.026 0.000 0.785 126 A CB 1.460 20.436 19.000 -0.041 0.000 1.254 126 A HN 0.790 nan 8.150 nan 0.000 0.453 127 A N 0.431 123.240 122.820 -0.018 0.000 2.407 127 A HA 0.410 4.730 4.320 0.000 0.000 0.248 127 A C 1.195 178.773 177.584 -0.011 0.000 1.082 127 A CA 0.162 52.191 52.037 -0.015 0.000 0.785 127 A CB 0.196 19.195 19.000 -0.002 0.000 1.020 127 A HN 0.968 nan 8.150 nan 0.000 0.489 128 E N 1.407 121.600 120.200 -0.012 0.000 2.187 128 E HA -0.200 4.150 4.350 0.000 0.000 0.199 128 E C 1.581 178.182 176.600 0.002 0.000 1.004 128 E CA 2.043 58.440 56.400 -0.005 0.000 0.813 128 E CB -0.099 29.600 29.700 -0.002 0.000 0.736 128 E HN 0.755 nan 8.360 nan 0.000 0.468 129 S N -0.856 114.850 115.700 0.009 0.000 2.575 129 S HA 0.448 4.918 4.470 0.000 0.000 0.215 129 S C 0.755 175.364 174.600 0.015 0.000 0.966 129 S CA 0.040 58.250 58.200 0.015 0.000 0.911 129 S CB 0.244 63.458 63.200 0.024 0.000 0.780 129 S HN 0.394 nan 8.310 nan 0.000 0.514 130 A N 1.951 124.776 122.820 0.008 0.000 2.296 130 A HA 0.725 5.046 4.320 0.000 0.000 0.264 130 A C 0.470 178.058 177.584 0.006 0.000 1.097 130 A CA -0.124 51.918 52.037 0.008 0.000 0.811 130 A CB 0.398 19.389 19.000 -0.015 0.000 1.072 130 A HN 0.949 nan 8.150 nan 0.000 0.495 131 S N -0.972 114.735 115.700 0.011 0.000 2.550 131 S HA 0.748 5.218 4.470 0.000 0.000 0.270 131 S C -1.300 173.310 174.600 0.017 0.000 1.145 131 S CA -0.684 57.524 58.200 0.014 0.000 0.852 131 S CB 0.976 64.189 63.200 0.023 0.000 1.119 131 S HN 0.669 nan 8.310 nan 0.000 0.465 132 L N 0.596 121.829 121.223 0.017 0.000 2.409 132 L HA 0.998 5.338 4.340 0.000 0.000 0.262 132 L C 0.287 177.174 176.870 0.027 0.000 0.992 132 L CA -0.066 54.785 54.840 0.019 0.000 0.817 132 L CB 2.177 44.237 42.059 0.002 0.000 1.350 132 L HN 1.284 nan 8.230 nan 0.000 0.411 133 G N 1.117 109.935 108.800 0.030 0.000 2.579 133 G HA2 0.567 4.527 3.960 0.000 0.000 0.292 133 G HA3 0.567 4.527 3.960 0.000 0.000 0.292 133 G C -2.056 172.860 174.900 0.027 0.000 1.484 133 G CA -0.675 44.441 45.100 0.027 0.000 0.813 133 G HN 0.405 nan 8.290 nan 0.000 0.515 134 L N 2.233 123.468 121.223 0.020 0.000 2.356 134 L HA 0.304 4.644 4.340 0.000 0.000 0.264 134 L C 1.478 178.362 176.870 0.024 0.000 1.029 134 L CA -0.518 54.335 54.840 0.021 0.000 0.897 134 L CB 1.576 43.644 42.059 0.015 0.000 1.256 134 L HN 0.816 nan 8.230 nan 0.000 0.444 135 T N -3.438 111.132 114.554 0.026 0.000 3.169 135 T HA 0.027 4.377 4.350 0.000 0.000 0.250 135 T C 1.185 175.902 174.700 0.027 0.000 1.111 135 T CA -0.036 62.080 62.100 0.027 0.000 1.010 135 T CB 0.124 69.007 68.868 0.025 0.000 0.984 135 T HN 0.357 nan 8.240 nan 0.000 0.537 136 E N 2.325 122.541 120.200 0.028 0.000 2.114 136 E HA -0.173 4.177 4.350 0.000 0.000 0.199 136 E C 2.453 179.070 176.600 0.028 0.000 1.008 136 E CA 2.251 58.666 56.400 0.026 0.000 0.810 136 E CB -0.857 28.859 29.700 0.026 0.000 0.739 136 E HN 0.852 nan 8.360 nan 0.000 0.456 137 T N -2.120 112.456 114.554 0.037 0.000 2.929 137 T HA -0.161 4.189 4.350 0.000 0.000 0.271 137 T C 1.917 176.633 174.700 0.027 0.000 1.085 137 T CA 1.583 63.705 62.100 0.037 0.000 1.125 137 T CB -0.783 68.120 68.868 0.058 0.000 0.874 137 T HN 0.322 nan 8.240 nan 0.000 0.494 138 T N -0.365 114.205 114.554 0.026 0.000 3.035 138 T HA 0.148 4.498 4.350 0.000 0.000 0.268 138 T C 1.240 175.949 174.700 0.016 0.000 1.109 138 T CA 0.259 62.372 62.100 0.021 0.000 1.119 138 T CB -0.361 68.520 68.868 0.021 0.000 0.900 138 T HN 0.303 nan 8.240 nan 0.000 0.503 139 L N 0.554 121.786 121.223 0.016 0.000 2.910 139 L HA 0.669 5.009 4.340 0.000 0.000 0.252 139 L C 1.411 178.288 176.870 0.011 0.000 1.195 139 L CA 0.203 55.050 54.840 0.013 0.000 1.003 139 L CB -0.289 41.778 42.059 0.013 0.000 1.328 139 L HN 0.418 nan 8.230 nan 0.000 0.540 140 A N -0.094 122.732 122.820 0.011 0.000 2.860 140 A HA -0.231 4.089 4.320 0.000 0.000 0.267 140 A C 0.593 178.183 177.584 0.009 0.000 1.421 140 A CA 1.619 53.661 52.037 0.008 0.000 0.831 140 A CB -2.530 16.472 19.000 0.004 0.000 1.041 140 A HN 0.515 nan 8.150 nan 0.000 0.623 141 I N -3.326 117.252 120.570 0.014 0.000 3.445 141 I HA 0.950 5.120 4.170 0.000 0.000 0.303 141 I C 0.166 176.296 176.117 0.021 0.000 1.129 141 I CA -1.321 59.988 61.300 0.015 0.000 0.989 141 I CB 1.881 39.889 38.000 0.013 0.000 1.314 141 I HN 0.549 nan 8.210 nan 0.000 0.488 142 I N -2.241 118.342 120.570 0.022 0.000 3.002 142 I HA 0.700 4.870 4.170 0.000 0.000 0.310 142 I C -2.778 173.353 176.117 0.024 0.000 1.087 142 I CA -2.590 58.727 61.300 0.029 0.000 1.017 142 I CB 1.661 39.681 38.000 0.032 0.000 1.226 142 I HN 0.266 nan 8.210 nan 0.000 0.443 143 P HA 0.124 nan 4.420 nan 0.000 0.261 143 P C 0.433 177.743 177.300 0.016 0.000 1.183 143 P CA 0.246 63.358 63.100 0.020 0.000 0.761 143 P CB 0.659 32.370 31.700 0.019 0.000 0.785 144 G N 2.242 111.050 108.800 0.012 0.000 3.159 144 G HA2 0.309 4.269 3.960 0.000 0.000 0.232 144 G HA3 0.309 4.269 3.960 0.000 0.000 0.232 144 G C 0.574 175.476 174.900 0.004 0.000 1.116 144 G CA 0.187 45.292 45.100 0.008 0.000 0.767 144 G HN 0.591 nan 8.290 nan 0.000 0.547 145 A N -0.305 122.519 122.820 0.006 0.000 2.812 145 A HA 0.591 4.911 4.320 0.000 0.000 0.294 145 A C 1.320 178.909 177.584 0.008 0.000 1.014 145 A CA 0.597 52.636 52.037 0.003 0.000 1.024 145 A CB -0.397 18.603 19.000 0.001 0.000 1.162 145 A HN 1.361 nan 8.150 nan 0.000 0.511 146 G N -1.161 107.644 108.800 0.009 0.000 2.175 146 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 146 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 146 G C 1.341 176.247 174.900 0.010 0.000 0.982 146 G CA 0.628 45.734 45.100 0.009 0.000 0.641 146 G HN 1.471 nan 8.290 nan 0.000 0.527 147 G N 0.563 109.369 108.800 0.011 0.000 2.442 147 G HA2 -0.028 3.932 3.960 0.000 0.000 0.219 147 G HA3 -0.028 3.932 3.960 0.000 0.000 0.219 147 G C 1.922 176.824 174.900 0.002 0.000 1.141 147 G CA 2.517 47.623 45.100 0.009 0.000 0.763 147 G HN 1.571 nan 8.290 nan 0.000 0.554 148 T N -2.426 112.132 114.554 0.007 0.000 3.007 148 T HA 0.022 4.372 4.350 0.000 0.000 0.270 148 T C 2.084 176.784 174.700 -0.000 0.000 1.107 148 T CA 1.416 63.519 62.100 0.005 0.000 1.118 148 T CB 0.044 68.923 68.868 0.019 0.000 0.889 148 T HN 0.239 nan 8.240 nan 0.000 0.506 149 Q N 0.718 120.519 119.800 0.002 0.000 2.481 149 Q HA 0.299 4.639 4.340 0.000 0.000 0.219 149 Q C 2.575 178.574 176.000 -0.001 0.000 0.920 149 Q CA 0.542 56.345 55.803 0.001 0.000 0.915 149 Q CB -0.086 28.655 28.738 0.005 0.000 1.057 149 Q HN 0.528 nan 8.270 nan 0.000 0.581 150 R N 0.357 120.858 120.500 0.001 0.000 2.115 150 R HA 0.005 4.345 4.340 0.000 0.000 0.226 150 R C 2.243 178.541 176.300 -0.003 0.000 1.100 150 R CA 0.494 56.596 56.100 0.003 0.000 0.980 150 R CB -0.198 30.107 30.300 0.009 0.000 0.875 150 R HN 0.064 nan 8.270 nan 0.000 0.445 151 L N 2.058 123.276 121.223 -0.009 0.000 2.005 151 L HA -0.064 4.276 4.340 0.000 0.000 0.207 151 L C -0.964 175.889 176.870 -0.029 0.000 1.072 151 L CA 1.899 56.727 54.840 -0.019 0.000 0.744 151 L CB -0.866 41.176 42.059 -0.028 0.000 0.895 151 L HN 0.027 nan 8.230 nan 0.000 0.433 152 P HA -0.175 nan 4.420 nan 0.000 0.218 152 P C 1.433 178.716 177.300 -0.027 0.000 1.149 152 P CA 1.472 64.547 63.100 -0.042 0.000 0.817 152 P CB -0.139 31.535 31.700 -0.043 0.000 0.785 153 R N -0.860 119.630 120.500 -0.016 0.000 2.105 153 R HA -0.109 4.231 4.340 0.000 0.000 0.239 153 R C 2.390 178.686 176.300 -0.008 0.000 1.135 153 R CA 1.044 57.139 56.100 -0.009 0.000 0.967 153 R CB -0.912 29.387 30.300 -0.002 0.000 0.861 153 R HN 0.171 nan 8.270 nan 0.000 0.442 154 L N 0.585 121.804 121.223 -0.007 0.000 2.127 154 L HA 0.049 4.389 4.340 0.000 0.000 0.203 154 L C 1.762 178.628 176.870 -0.007 0.000 1.080 154 L CA 1.512 56.349 54.840 -0.004 0.000 0.768 154 L CB 0.097 42.157 42.059 0.002 0.000 0.924 154 L HN 0.213 nan 8.230 nan 0.000 0.444 155 I N -3.308 117.254 120.570 -0.013 0.000 4.081 155 I HA 0.580 4.750 4.170 0.000 0.000 0.333 155 I C 0.574 176.671 176.117 -0.034 0.000 1.413 155 I CA 0.069 61.362 61.300 -0.012 0.000 1.110 155 I CB -0.118 37.880 38.000 -0.003 0.000 1.082 155 I HN 0.213 nan 8.210 nan 0.000 0.402 156 G N 1.554 110.332 108.800 -0.038 0.000 2.692 156 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 156 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 156 G C 0.151 175.010 174.900 -0.068 0.000 1.243 156 G CA -0.359 44.714 45.100 -0.046 0.000 0.782 156 G HN 0.602 nan 8.290 nan 0.000 0.625 157 V N 0.087 119.964 119.914 -0.063 0.000 2.343 157 V HA 0.147 4.267 4.120 0.000 0.000 0.247 157 V C 2.879 178.903 176.094 -0.116 0.000 1.051 157 V CA 2.720 64.973 62.300 -0.078 0.000 1.036 157 V CB -1.358 30.434 31.823 -0.052 0.000 0.654 157 V HN 2.107 nan 8.190 nan 0.000 0.451 158 G N 0.418 109.156 108.800 -0.104 0.000 2.446 158 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 158 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 158 G C 1.732 176.523 174.900 -0.182 0.000 1.168 158 G CA 1.154 46.179 45.100 -0.124 0.000 0.771 158 G HN 0.523 nan 8.290 nan 0.000 0.551 159 R N 0.979 121.362 120.500 -0.196 0.000 2.090 159 R HA 0.255 4.595 4.340 0.000 0.000 0.228 159 R C 2.731 178.884 176.300 -0.246 0.000 1.110 159 R CA 1.556 57.492 56.100 -0.274 0.000 0.973 159 R CB -0.817 29.269 30.300 -0.356 0.000 0.869 159 R HN 0.232 nan 8.270 nan 0.000 0.440 160 A N 0.873 123.574 122.820 -0.198 0.000 1.902 160 A HA -0.174 4.146 4.320 0.000 0.000 0.217 160 A C 1.960 179.377 177.584 -0.278 0.000 1.181 160 A CA 1.738 53.666 52.037 -0.182 0.000 0.623 160 A CB -0.422 18.501 19.000 -0.129 0.000 0.818 160 A HN 0.374 nan 8.150 nan 0.000 0.443 161 K N -0.583 119.586 120.400 -0.384 0.000 2.009 161 K HA -0.190 4.130 4.320 0.000 0.000 0.210 161 K C 2.223 178.351 176.600 -0.786 0.000 1.049 161 K CA 1.401 57.209 56.287 -0.798 0.000 0.929 161 K CB -0.208 31.848 32.500 -0.740 0.000 0.714 161 K HN 0.553 nan 8.250 nan 0.000 0.440 162 E N 1.506 121.459 120.200 -0.412 0.000 2.070 162 E HA -0.215 4.135 4.350 0.000 0.000 0.197 162 E C 1.994 178.496 176.600 -0.164 0.000 1.004 162 E CA 1.431 57.694 56.400 -0.230 0.000 0.805 162 E CB -0.122 29.472 29.700 -0.177 0.000 0.744 162 E HN 0.279 nan 8.360 nan 0.000 0.451 163 L N 0.193 121.311 121.223 -0.175 0.000 2.093 163 L HA -0.124 4.216 4.340 0.000 0.000 0.208 163 L C 2.724 179.556 176.870 -0.064 0.000 1.085 163 L CA 0.795 55.575 54.840 -0.099 0.000 0.755 163 L CB -0.286 41.717 42.059 -0.093 0.000 0.904 163 L HN 0.135 nan 8.230 nan 0.000 0.435 164 I N -1.713 118.792 120.570 -0.108 0.000 2.333 164 I HA -0.248 3.922 4.170 0.000 0.000 0.246 164 I C 2.434 178.615 176.117 0.107 0.000 1.106 164 I CA 0.859 62.145 61.300 -0.023 0.000 1.411 164 I CB -0.227 37.749 38.000 -0.039 0.000 1.082 164 I HN 0.132 nan 8.210 nan 0.000 0.420 165 Y N 1.089 121.379 120.300 -0.017 0.000 2.181 165 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 165 Y C 3.094 178.987 175.900 -0.011 0.000 1.146 165 Y CA 1.506 59.598 58.100 -0.013 0.000 1.164 165 Y CB -1.771 36.679 38.460 -0.016 0.000 0.982 165 Y HN 0.315 nan 8.280 nan 0.000 0.515 166 T N -4.068 110.572 114.554 0.145 0.000 2.978 166 T HA 0.232 4.582 4.350 0.000 0.000 0.262 166 T C 1.876 176.609 174.700 0.054 0.000 1.063 166 T CA 0.826 62.974 62.100 0.079 0.000 1.140 166 T CB -0.602 68.294 68.868 0.046 0.000 0.886 166 T HN 0.472 nan 8.240 nan 0.000 0.470 167 G N 2.798 111.626 108.800 0.046 0.000 2.160 167 G HA2 -0.301 3.660 3.960 0.000 0.000 0.251 167 G HA3 -0.301 3.660 3.960 0.000 0.000 0.251 167 G C 0.061 174.976 174.900 0.026 0.000 1.008 167 G CA 0.110 45.231 45.100 0.035 0.000 0.724 167 G HN 1.065 nan 8.290 nan 0.000 0.514 168 R N -0.506 120.007 120.500 0.021 0.000 2.441 168 R HA 0.663 5.003 4.340 0.000 0.000 0.284 168 R C 0.177 176.491 176.300 0.024 0.000 1.070 168 R CA -0.699 55.414 56.100 0.022 0.000 1.047 168 R CB 1.050 31.364 30.300 0.022 0.000 1.016 168 R HN 0.262 nan 8.270 nan 0.000 0.477 169 R N 2.684 123.200 120.500 0.027 0.000 2.357 169 R HA 0.378 4.719 4.340 0.000 0.000 0.296 169 R C 0.094 176.415 176.300 0.035 0.000 1.052 169 R CA -0.500 55.618 56.100 0.030 0.000 0.988 169 R CB 0.965 31.282 30.300 0.028 0.000 1.025 169 R HN 0.714 nan 8.270 nan 0.000 0.469 170 I N -1.666 118.927 120.570 0.040 0.000 2.846 170 I HA 0.510 4.681 4.170 0.000 0.000 0.307 170 I C 0.160 176.295 176.117 0.031 0.000 1.053 170 I CA -1.017 60.312 61.300 0.049 0.000 1.050 170 I CB 2.252 40.305 38.000 0.088 0.000 1.239 170 I HN 0.579 nan 8.210 nan 0.000 0.439 171 S N 3.277 118.989 115.700 0.021 0.000 2.624 171 S HA 0.477 4.947 4.470 0.000 0.000 0.263 171 S C 1.234 175.829 174.600 -0.009 0.000 1.287 171 S CA -0.072 58.130 58.200 0.004 0.000 0.990 171 S CB 1.487 64.685 63.200 -0.003 0.000 0.950 171 S HN 1.007 nan 8.310 nan 0.000 0.561 172 A N 0.706 123.516 122.820 -0.016 0.000 1.972 172 A HA -0.093 4.227 4.320 0.000 0.000 0.219 172 A C 2.209 179.766 177.584 -0.046 0.000 1.169 172 A CA 1.681 53.702 52.037 -0.027 0.000 0.635 172 A CB -1.080 17.907 19.000 -0.021 0.000 0.810 172 A HN 0.818 nan 8.150 nan 0.000 0.446 173 Q N -0.480 119.290 119.800 -0.050 0.000 2.079 173 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 173 Q C 1.981 177.898 176.000 -0.139 0.000 0.974 173 Q CA 1.745 57.502 55.803 -0.077 0.000 0.840 173 Q CB -0.286 28.415 28.738 -0.061 0.000 0.898 173 Q HN 0.848 nan 8.270 nan 0.000 0.430 174 E N -0.155 119.964 120.200 -0.135 0.000 2.107 174 E HA -0.129 4.221 4.350 0.000 0.000 0.191 174 E C 1.786 178.214 176.600 -0.288 0.000 0.982 174 E CA 0.793 57.040 56.400 -0.255 0.000 0.809 174 E CB -0.076 29.576 29.700 -0.080 0.000 0.756 174 E HN 0.352 nan 8.360 nan 0.000 0.459 175 A N 1.497 124.265 122.820 -0.086 0.000 1.908 175 A HA -0.238 4.082 4.320 0.000 0.000 0.218 175 A C 2.096 179.633 177.584 -0.079 0.000 1.181 175 A CA 1.773 53.799 52.037 -0.018 0.000 0.627 175 A CB -0.461 18.535 19.000 -0.006 0.000 0.818 175 A HN 0.176 nan 8.150 nan 0.000 0.445 176 K N -0.310 120.018 120.400 -0.121 0.000 2.057 176 K HA -0.197 4.123 4.320 0.000 0.000 0.206 176 K C 2.100 178.596 176.600 -0.174 0.000 1.050 176 K CA 1.588 57.799 56.287 -0.127 0.000 0.935 176 K CB -0.176 32.260 32.500 -0.107 0.000 0.715 176 K HN 0.646 nan 8.250 nan 0.000 0.439 177 E N -0.470 119.556 120.200 -0.290 0.000 2.085 177 E HA -0.213 4.137 4.350 0.000 0.000 0.194 177 E C 1.101 177.526 176.600 -0.292 0.000 0.994 177 E CA 1.311 57.490 56.400 -0.369 0.000 0.801 177 E CB -0.032 29.311 29.700 -0.596 0.000 0.743 177 E HN 0.410 nan 8.360 nan 0.000 0.453 178 Y N -0.815 119.459 120.300 -0.044 0.000 2.490 178 Y HA 0.300 4.850 4.550 0.000 0.000 0.281 178 Y C 1.573 177.441 175.900 -0.052 0.000 1.174 178 Y CA 0.420 58.494 58.100 -0.044 0.000 1.295 178 Y CB 0.462 38.898 38.460 -0.041 0.000 1.062 178 Y HN 0.222 nan 8.280 nan 0.000 0.522 179 G N 0.214 109.033 108.800 0.032 0.000 2.136 179 G HA2 -0.320 3.641 3.960 0.000 0.000 0.242 179 G HA3 -0.320 3.641 3.960 0.000 0.000 0.242 179 G C 0.944 175.842 174.900 -0.004 0.000 0.989 179 G CA 0.528 45.619 45.100 -0.015 0.000 0.682 179 G HN 0.400 nan 8.290 nan 0.000 0.522 180 L N 0.456 121.694 121.223 0.024 0.000 2.109 180 L HA 0.423 4.764 4.340 0.000 0.000 0.207 180 L C 1.537 178.401 176.870 -0.010 0.000 1.086 180 L CA 2.159 57.009 54.840 0.017 0.000 0.760 180 L CB 0.049 42.132 42.059 0.041 0.000 0.910 180 L HN 0.878 nan 8.230 nan 0.000 0.437 181 V N -3.527 116.370 119.914 -0.029 0.000 2.628 181 V HA 0.521 4.641 4.120 0.000 0.000 0.306 181 V C 0.696 176.737 176.094 -0.088 0.000 1.045 181 V CA -0.648 61.632 62.300 -0.033 0.000 0.905 181 V CB 1.708 33.513 31.823 -0.029 0.000 0.997 181 V HN 0.111 nan 8.190 nan 0.000 0.436 182 E N 2.659 122.791 120.200 -0.112 0.000 2.250 182 E HA 0.332 4.682 4.350 0.000 0.000 0.192 182 E C -0.625 175.525 176.600 -0.751 0.000 0.986 182 E CA 1.069 57.210 56.400 -0.431 0.000 0.849 182 E CB 0.082 29.495 29.700 -0.479 0.000 0.797 182 E HN 0.738 nan 8.360 nan 0.000 0.482 183 F N -1.109 118.846 119.950 0.008 0.000 2.591 183 F HA 0.483 5.010 4.527 0.000 0.000 0.309 183 F C -0.765 175.025 175.800 -0.015 0.000 1.098 183 F CA -1.265 56.732 58.000 -0.005 0.000 0.937 183 F CB 1.720 40.729 39.000 0.015 0.000 1.250 183 F HN -0.449 nan 8.300 nan 0.000 0.447 184 V N 3.213 123.223 119.914 0.160 0.000 2.588 184 V HA 0.814 4.934 4.120 0.000 0.000 0.304 184 V C -0.827 175.297 176.094 0.050 0.000 1.042 184 V CA -0.821 61.520 62.300 0.069 0.000 0.877 184 V CB 1.960 33.793 31.823 0.017 0.000 0.996 184 V HN 0.706 nan 8.190 nan 0.000 0.425 185 V N 2.863 122.783 119.914 0.011 0.000 3.130 185 V HA 0.794 4.914 4.120 0.000 0.000 0.310 185 V C -2.941 173.107 176.094 -0.077 0.000 1.158 185 V CA -2.994 59.285 62.300 -0.034 0.000 1.029 185 V CB 2.167 33.957 31.823 -0.055 0.000 1.057 185 V HN 0.626 nan 8.190 nan 0.000 0.436 186 P HA 0.091 nan 4.420 nan 0.000 0.267 186 P C 0.946 178.097 177.300 -0.248 0.000 1.200 186 P CA 0.362 63.344 63.100 -0.196 0.000 0.772 186 P CB 0.912 32.407 31.700 -0.342 0.000 0.855 187 V N 3.753 123.606 119.914 -0.101 0.000 2.324 187 V HA -0.280 3.841 4.120 0.000 0.000 0.250 187 V C 1.946 178.016 176.094 -0.040 0.000 1.060 187 V CA 2.305 64.586 62.300 -0.031 0.000 1.042 187 V CB -1.308 30.545 31.823 0.050 0.000 0.650 187 V HN 0.704 nan 8.190 nan 0.000 0.450 188 H N -1.013 118.063 119.070 0.011 0.000 2.559 188 H HA 0.044 4.600 4.556 0.000 0.000 0.273 188 H C 1.599 176.931 175.328 0.008 0.000 1.000 188 H CA 1.122 57.175 56.048 0.010 0.000 1.195 188 H CB -0.249 29.517 29.762 0.008 0.000 1.368 188 H HN 0.506 nan 8.280 nan 0.000 0.592 189 L N 0.295 121.325 121.223 -0.321 0.000 2.766 189 L HA 0.056 4.396 4.340 0.000 0.000 0.242 189 L C 2.040 178.849 176.870 -0.101 0.000 1.136 189 L CA -0.202 54.527 54.840 -0.185 0.000 0.933 189 L CB 0.240 42.146 42.059 -0.254 0.000 1.241 189 L HN 0.082 nan 8.230 nan 0.000 0.522 190 L N 0.788 121.963 121.223 -0.080 0.000 1.990 190 L HA -0.248 4.092 4.340 0.000 0.000 0.213 190 L C 2.371 179.228 176.870 -0.023 0.000 1.072 190 L CA 2.117 56.933 54.840 -0.040 0.000 0.755 190 L CB -0.408 41.640 42.059 -0.017 0.000 0.889 190 L HN 0.301 nan 8.230 nan 0.000 0.432 191 E N -0.633 119.562 120.200 -0.009 0.000 2.051 191 E HA -0.283 4.067 4.350 0.000 0.000 0.192 191 E C 2.034 178.628 176.600 -0.009 0.000 0.991 191 E CA 1.483 57.882 56.400 -0.002 0.000 0.799 191 E CB -0.195 29.510 29.700 0.009 0.000 0.748 191 E HN 0.808 nan 8.360 nan 0.000 0.449 192 E N 0.192 120.386 120.200 -0.011 0.000 2.150 192 E HA -0.214 4.136 4.350 0.000 0.000 0.193 192 E C 2.147 178.731 176.600 -0.027 0.000 0.985 192 E CA 0.798 57.191 56.400 -0.012 0.000 0.814 192 E CB -0.132 29.567 29.700 -0.003 0.000 0.752 192 E HN -0.027 nan 8.360 nan 0.000 0.466 193 K N 1.005 121.378 120.400 -0.045 0.000 2.155 193 K HA 0.025 4.345 4.320 0.000 0.000 0.203 193 K C 2.063 178.620 176.600 -0.072 0.000 1.052 193 K CA 1.101 57.344 56.287 -0.073 0.000 0.948 193 K CB -0.168 32.278 32.500 -0.091 0.000 0.728 193 K HN 0.219 nan 8.250 nan 0.000 0.448 194 A N 1.131 123.925 122.820 -0.043 0.000 1.898 194 A HA -0.086 4.234 4.320 0.000 0.000 0.216 194 A C 2.250 179.824 177.584 -0.018 0.000 1.181 194 A CA 1.125 53.147 52.037 -0.026 0.000 0.620 194 A CB -0.422 18.567 19.000 -0.018 0.000 0.819 194 A HN 0.271 nan 8.150 nan 0.000 0.442 195 I N -0.648 119.913 120.570 -0.014 0.000 2.252 195 I HA -0.235 3.935 4.170 0.000 0.000 0.245 195 I C 2.547 178.665 176.117 0.002 0.000 1.102 195 I CA 1.652 62.951 61.300 -0.001 0.000 1.385 195 I CB -0.285 37.717 38.000 0.003 0.000 1.064 195 I HN 0.542 nan 8.210 nan 0.000 0.414 196 E N 1.612 121.803 120.200 -0.015 0.000 2.058 196 E HA -0.245 4.105 4.350 0.000 0.000 0.194 196 E C 2.307 178.898 176.600 -0.015 0.000 0.997 196 E CA 1.590 57.979 56.400 -0.019 0.000 0.801 196 E CB -0.043 29.631 29.700 -0.042 0.000 0.746 196 E HN 0.461 nan 8.360 nan 0.000 0.450 197 I N 0.862 121.414 120.570 -0.030 0.000 2.252 197 I HA -0.229 3.941 4.170 0.000 0.000 0.245 197 I C 2.635 178.792 176.117 0.067 0.000 1.102 197 I CA 0.927 62.228 61.300 0.002 0.000 1.385 197 I CB -0.368 37.636 38.000 0.007 0.000 1.064 197 I HN 0.188 nan 8.210 nan 0.000 0.414 198 A N 0.531 123.385 122.820 0.056 0.000 1.908 198 A HA -0.249 4.071 4.320 0.000 0.000 0.218 198 A C 2.204 179.829 177.584 0.069 0.000 1.181 198 A CA 1.838 53.910 52.037 0.060 0.000 0.627 198 A CB -0.620 18.397 19.000 0.028 0.000 0.818 198 A HN 0.458 nan 8.150 nan 0.000 0.445 199 E N -0.686 119.549 120.200 0.058 0.000 2.110 199 E HA -0.207 4.143 4.350 0.000 0.000 0.193 199 E C 2.087 178.728 176.600 0.068 0.000 0.988 199 E CA 1.388 57.829 56.400 0.069 0.000 0.804 199 E CB -0.106 29.625 29.700 0.053 0.000 0.745 199 E HN 0.694 nan 8.360 nan 0.000 0.458 200 K N 1.009 121.442 120.400 0.056 0.000 2.057 200 K HA -0.122 4.198 4.320 0.000 0.000 0.206 200 K C 2.027 178.669 176.600 0.069 0.000 1.050 200 K CA 0.984 57.304 56.287 0.055 0.000 0.935 200 K CB -0.013 32.510 32.500 0.038 0.000 0.715 200 K HN 0.041 nan 8.250 nan 0.000 0.439 201 I N 1.002 121.620 120.570 0.080 0.000 2.226 201 I HA -0.233 3.938 4.170 0.000 0.000 0.245 201 I C 2.349 178.504 176.117 0.065 0.000 1.100 201 I CA 1.194 62.544 61.300 0.082 0.000 1.374 201 I CB -0.351 37.716 38.000 0.112 0.000 1.057 201 I HN 0.247 nan 8.210 nan 0.000 0.413 202 A N 0.440 123.303 122.820 0.071 0.000 2.121 202 A HA -0.150 4.170 4.320 0.000 0.000 0.218 202 A C 2.334 179.944 177.584 0.044 0.000 1.154 202 A CA 1.696 53.766 52.037 0.056 0.000 0.679 202 A CB -0.573 18.501 19.000 0.124 0.000 0.795 202 A HN 0.538 nan 8.150 nan 0.000 0.458 203 S N -0.390 115.359 115.700 0.082 0.000 2.558 203 S HA 0.075 4.545 4.470 0.000 0.000 0.217 203 S C 0.512 175.229 174.600 0.195 0.000 0.975 203 S CA -0.403 57.861 58.200 0.106 0.000 0.912 203 S CB -0.230 63.023 63.200 0.087 0.000 0.776 203 S HN 0.446 nan 8.310 nan 0.000 0.526 204 N N 1.888 120.676 118.700 0.146 0.000 2.458 204 N HA 0.452 5.193 4.740 0.000 0.000 0.271 204 N C 0.174 175.666 175.510 -0.030 0.000 1.210 204 N CA -0.041 53.082 53.050 0.122 0.000 0.978 204 N CB 0.323 38.833 38.487 0.038 0.000 1.206 204 N HN 0.327 nan 8.380 nan 0.000 0.536 205 G N 0.891 109.427 108.800 -0.439 0.000 2.248 205 G HA2 0.102 4.062 3.960 0.000 0.000 0.260 205 G HA3 0.102 4.062 3.960 0.000 0.000 0.260 205 G C -1.391 173.339 174.900 -0.283 0.000 1.214 205 G CA -0.711 43.976 45.100 -0.689 0.000 0.979 205 G HN 0.383 nan 8.290 nan 0.000 0.454 206 P HA -0.120 nan 4.420 nan 0.000 0.217 206 P C 1.954 179.196 177.300 -0.098 0.000 1.150 206 P CA 0.684 63.721 63.100 -0.106 0.000 0.832 206 P CB 0.335 31.988 31.700 -0.078 0.000 0.787 207 I N -0.091 120.407 120.570 -0.119 0.000 2.226 207 I HA -0.219 3.951 4.170 0.000 0.000 0.245 207 I C 2.544 178.593 176.117 -0.112 0.000 1.100 207 I CA 1.478 62.718 61.300 -0.100 0.000 1.374 207 I CB -0.835 37.103 38.000 -0.104 0.000 1.057 207 I HN -0.092 nan 8.210 nan 0.000 0.413 208 A N 0.416 123.141 122.820 -0.159 0.000 1.873 208 A HA -0.137 4.183 4.320 0.000 0.000 0.215 208 A C 2.435 179.962 177.584 -0.095 0.000 1.186 208 A CA 1.648 53.594 52.037 -0.150 0.000 0.616 208 A CB -0.958 17.921 19.000 -0.202 0.000 0.823 208 A HN 0.221 nan 8.150 nan 0.000 0.442 209 V N 0.161 120.024 119.914 -0.085 0.000 2.343 209 V HA -0.281 3.839 4.120 0.000 0.000 0.247 209 V C 2.658 178.739 176.094 -0.022 0.000 1.051 209 V CA 2.278 64.555 62.300 -0.038 0.000 1.036 209 V CB -0.842 30.967 31.823 -0.023 0.000 0.654 209 V HN 0.523 nan 8.190 nan 0.000 0.451 210 R N -0.435 120.046 120.500 -0.031 0.000 2.081 210 R HA -0.080 4.260 4.340 0.000 0.000 0.235 210 R C 2.293 178.582 176.300 -0.018 0.000 1.131 210 R CA 1.335 57.424 56.100 -0.018 0.000 0.960 210 R CB -0.419 29.869 30.300 -0.020 0.000 0.856 210 R HN 0.409 nan 8.270 nan 0.000 0.436 211 L N 0.152 121.355 121.223 -0.033 0.000 2.093 211 L HA -0.119 4.221 4.340 0.000 0.000 0.208 211 L C 2.665 179.526 176.870 -0.014 0.000 1.085 211 L CA 1.011 55.834 54.840 -0.028 0.000 0.755 211 L CB -0.498 41.531 42.059 -0.050 0.000 0.904 211 L HN 0.240 nan 8.230 nan 0.000 0.435 212 A N 0.288 123.099 122.820 -0.014 0.000 1.877 212 A HA -0.273 4.047 4.320 0.000 0.000 0.216 212 A C 2.376 179.968 177.584 0.013 0.000 1.186 212 A CA 2.067 54.105 52.037 0.002 0.000 0.620 212 A CB -0.459 18.542 19.000 0.002 0.000 0.822 212 A HN 0.343 nan 8.150 nan 0.000 0.443 213 K N -0.504 119.905 120.400 0.015 0.000 2.063 213 K HA -0.197 4.123 4.320 0.000 0.000 0.208 213 K C 1.923 178.533 176.600 0.018 0.000 1.048 213 K CA 1.627 57.928 56.287 0.024 0.000 0.928 213 K CB -0.139 32.377 32.500 0.025 0.000 0.713 213 K HN 0.421 nan 8.250 nan 0.000 0.442 214 E N 0.335 120.541 120.200 0.010 0.000 2.031 214 E HA -0.194 4.156 4.350 0.000 0.000 0.193 214 E C 2.036 178.642 176.600 0.010 0.000 0.994 214 E CA 1.349 57.754 56.400 0.008 0.000 0.800 214 E CB -0.326 29.376 29.700 0.003 0.000 0.752 214 E HN 0.468 nan 8.360 nan 0.000 0.447 215 A N 1.159 123.985 122.820 0.010 0.000 1.877 215 A HA -0.162 4.158 4.320 0.000 0.000 0.216 215 A C 2.345 179.936 177.584 0.012 0.000 1.186 215 A CA 1.302 53.346 52.037 0.011 0.000 0.620 215 A CB -0.681 18.328 19.000 0.016 0.000 0.822 215 A HN 0.166 nan 8.150 nan 0.000 0.443 216 I N -0.431 120.148 120.570 0.015 0.000 2.163 216 I HA -0.211 3.959 4.170 0.000 0.000 0.240 216 I C 2.720 178.847 176.117 0.016 0.000 1.081 216 I CA 1.513 62.823 61.300 0.016 0.000 1.353 216 I CB -0.370 37.643 38.000 0.022 0.000 1.054 216 I HN 0.218 nan 8.210 nan 0.000 0.407 217 S N 0.804 116.515 115.700 0.018 0.000 2.368 217 S HA -0.132 4.338 4.470 0.000 0.000 0.225 217 S C 1.750 176.358 174.600 0.013 0.000 1.030 217 S CA 1.330 59.541 58.200 0.018 0.000 0.999 217 S CB -0.315 62.896 63.200 0.019 0.000 0.844 217 S HN 0.441 nan 8.310 nan 0.000 0.459 218 N N 0.941 119.647 118.700 0.011 0.000 2.305 218 N HA 0.030 4.770 4.740 0.000 0.000 0.179 218 N C 2.024 177.539 175.510 0.008 0.000 1.019 218 N CA 1.038 54.094 53.050 0.009 0.000 0.869 218 N CB -0.751 37.741 38.487 0.008 0.000 1.000 218 N HN 0.442 nan 8.380 nan 0.000 0.431 219 G N 1.626 110.430 108.800 0.007 0.000 2.442 219 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 219 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 219 G C 1.479 176.383 174.900 0.007 0.000 1.141 219 G CA 0.294 45.397 45.100 0.005 0.000 0.763 219 G HN 0.224 nan 8.290 nan 0.000 0.554 220 I N 0.474 121.049 120.570 0.008 0.000 2.916 220 I HA -0.047 4.123 4.170 0.000 0.000 0.267 220 I C 2.111 178.233 176.117 0.008 0.000 1.263 220 I CA 0.712 62.017 61.300 0.008 0.000 1.471 220 I CB 0.046 38.051 38.000 0.008 0.000 1.089 220 I HN 0.099 nan 8.210 nan 0.000 0.468 221 Q N -0.060 119.745 119.800 0.009 0.000 2.451 221 Q HA 0.158 4.498 4.340 0.000 0.000 0.206 221 Q C 0.704 176.710 176.000 0.011 0.000 0.947 221 Q CA 0.601 56.409 55.803 0.009 0.000 0.937 221 Q CB -0.360 28.383 28.738 0.009 0.000 1.025 221 Q HN 0.486 nan 8.270 nan 0.000 0.511 222 V N -2.544 117.377 119.914 0.013 0.000 3.165 222 V HA 0.449 4.569 4.120 0.000 0.000 0.307 222 V C -0.231 175.875 176.094 0.020 0.000 1.281 222 V CA -1.260 61.050 62.300 0.017 0.000 1.056 222 V CB 1.232 33.066 31.823 0.019 0.000 1.178 222 V HN 0.111 nan 8.190 nan 0.000 0.475 223 D N 0.129 120.547 120.400 0.029 0.000 2.357 223 D HA 0.044 4.684 4.640 0.000 0.000 0.242 223 D C 1.047 177.375 176.300 0.045 0.000 1.153 223 D CA -0.292 53.731 54.000 0.038 0.000 0.918 223 D CB 1.782 42.612 40.800 0.049 0.000 1.181 223 D HN 0.586 nan 8.370 nan 0.000 0.435 224 L N 1.469 122.719 121.223 0.046 0.000 2.042 224 L HA -0.228 4.112 4.340 0.000 0.000 0.210 224 L C 2.424 179.325 176.870 0.052 0.000 1.076 224 L CA 2.104 56.967 54.840 0.039 0.000 0.749 224 L CB -1.276 40.804 42.059 0.036 0.000 0.893 224 L HN 0.744 nan 8.230 nan 0.000 0.432 225 H N -1.309 117.759 119.070 -0.004 0.000 2.319 225 H HA -0.152 4.404 4.556 0.000 0.000 0.299 225 H C 1.958 177.284 175.328 -0.003 0.000 1.092 225 H CA 2.451 58.496 56.048 -0.004 0.000 1.302 225 H CB -0.176 29.584 29.762 -0.004 0.000 1.373 225 H HN 0.394 nan 8.280 nan 0.000 0.497 226 T N -0.729 113.867 114.554 0.069 0.000 2.777 226 T HA -0.091 4.259 4.350 0.000 0.000 0.266 226 T C 2.214 176.891 174.700 -0.038 0.000 1.040 226 T CA 1.089 63.195 62.100 0.010 0.000 1.141 226 T CB -0.908 67.993 68.868 0.055 0.000 0.868 226 T HN 0.628 nan 8.240 nan 0.000 0.444 227 G N 1.736 110.526 108.800 -0.017 0.000 2.469 227 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 227 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 227 G C 1.469 176.343 174.900 -0.043 0.000 1.150 227 G CA 0.647 45.736 45.100 -0.020 0.000 0.763 227 G HN 0.459 nan 8.290 nan 0.000 0.561 228 L N 0.018 121.195 121.223 -0.076 0.000 2.131 228 L HA -0.026 4.314 4.340 0.000 0.000 0.210 228 L C 2.026 178.829 176.870 -0.113 0.000 1.092 228 L CA 0.506 55.287 54.840 -0.098 0.000 0.759 228 L CB -0.396 41.586 42.059 -0.129 0.000 0.903 228 L HN 0.263 nan 8.230 nan 0.000 0.435 232 K N 1.052 121.457 120.400 0.008 0.000 2.063 232 K HA -0.230 4.090 4.320 0.000 0.000 0.208 232 K C 2.093 178.728 176.600 0.057 0.000 1.048 232 K CA 2.126 58.422 56.287 0.016 0.000 0.928 232 K CB 0.010 32.493 32.500 -0.029 0.000 0.713 232 K HN -0.050 nan 8.250 nan 0.000 0.442 233 Q N 0.264 120.083 119.800 0.032 0.000 2.119 233 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 233 Q C 1.732 177.758 176.000 0.043 0.000 0.972 233 Q CA 1.754 57.577 55.803 0.032 0.000 0.847 233 Q CB -0.280 28.466 28.738 0.014 0.000 0.903 233 Q HN 0.421 nan 8.270 nan 0.000 0.433 234 A N -0.762 122.085 122.820 0.045 0.000 1.902 234 A HA -0.206 4.114 4.320 0.000 0.000 0.217 234 A C 1.991 179.599 177.584 0.039 0.000 1.181 234 A CA 1.494 53.551 52.037 0.032 0.000 0.623 234 A CB -1.089 17.928 19.000 0.029 0.000 0.818 234 A HN 0.583 nan 8.150 nan 0.000 0.443 235 Y N 0.780 121.067 120.300 -0.022 0.000 2.274 235 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 235 Y C 2.299 178.191 175.900 -0.014 0.000 1.145 235 Y CA 1.912 59.999 58.100 -0.022 0.000 1.203 235 Y CB 0.075 38.521 38.460 -0.024 0.000 0.984 235 Y HN 0.336 nan 8.280 nan 0.000 0.533 236 E N -0.552 119.725 120.200 0.128 0.000 2.209 236 E HA -0.168 4.182 4.350 0.000 0.000 0.196 236 E C 2.301 178.901 176.600 -0.000 0.000 0.993 236 E CA 1.052 57.495 56.400 0.072 0.000 0.819 236 E CB -0.627 29.108 29.700 0.058 0.000 0.745 236 E HN 0.620 nan 8.360 nan 0.000 0.477 237 G N 0.921 109.700 108.800 -0.035 0.000 2.534 237 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 237 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 237 G C 1.670 176.510 174.900 -0.100 0.000 1.128 237 G CA 0.926 45.995 45.100 -0.051 0.000 0.784 237 G HN 0.310 nan 8.290 nan 0.000 0.542 238 V N -2.293 117.498 119.914 -0.204 0.000 3.431 238 V HA 0.300 4.420 4.120 0.000 0.000 0.253 238 V C 2.396 178.364 176.094 -0.211 0.000 1.184 238 V CA 0.118 62.264 62.300 -0.257 0.000 1.104 238 V CB -0.296 31.282 31.823 -0.409 0.000 0.799 238 V HN 0.253 nan 8.190 nan 0.000 0.462 239 I N 1.189 121.655 120.570 -0.173 0.000 2.194 239 I HA -0.269 3.901 4.170 0.000 0.000 0.246 239 I C 2.445 178.581 176.117 0.032 0.000 1.093 239 I CA 2.596 63.871 61.300 -0.042 0.000 1.355 239 I CB -0.395 37.643 38.000 0.062 0.000 1.046 239 I HN 0.488 nan 8.210 nan 0.000 0.413 240 H N 0.487 119.529 119.070 -0.046 0.000 2.529 240 H HA 0.088 4.644 4.556 0.000 0.000 0.277 240 H C 0.716 176.027 175.328 -0.029 0.000 1.004 240 H CA -0.094 55.938 56.048 -0.026 0.000 1.167 240 H CB -0.073 29.679 29.762 -0.016 0.000 1.445 240 H HN 0.215 nan 8.280 nan 0.000 0.554 241 T N -2.196 112.288 114.554 -0.117 0.000 2.910 241 T HA 0.129 4.479 4.350 0.000 0.000 0.293 241 T C 1.150 175.765 174.700 -0.142 0.000 1.015 241 T CA -0.766 61.253 62.100 -0.135 0.000 1.094 241 T CB 1.575 70.382 68.868 -0.101 0.000 0.968 241 T HN 0.285 nan 8.240 nan 0.000 0.521 242 K N 0.929 121.259 120.400 -0.116 0.000 2.217 242 K HA -0.077 4.243 4.320 0.000 0.000 0.202 242 K C 1.494 178.095 176.600 0.003 0.000 1.051 242 K CA 1.067 57.315 56.287 -0.066 0.000 0.952 242 K CB -0.043 32.429 32.500 -0.046 0.000 0.736 242 K HN 0.595 nan 8.250 nan 0.000 0.453 243 D N 0.708 121.116 120.400 0.013 0.000 2.117 243 D HA -0.169 4.471 4.640 0.000 0.000 0.197 243 D C 1.821 178.163 176.300 0.069 0.000 0.987 243 D CA 0.968 55.028 54.000 0.099 0.000 0.829 243 D CB -0.076 40.686 40.800 -0.063 0.000 0.961 243 D HN 0.160 nan 8.370 nan 0.000 0.460 244 R N 0.538 121.012 120.500 -0.043 0.000 2.091 244 R HA -0.107 4.233 4.340 0.000 0.000 0.238 244 R C 2.336 178.649 176.300 0.023 0.000 1.136 244 R CA 0.940 57.014 56.100 -0.043 0.000 0.959 244 R CB -0.303 29.944 30.300 -0.088 0.000 0.856 244 R HN 0.192 nan 8.270 nan 0.000 0.437 245 L N 0.380 121.613 121.223 0.018 0.000 2.056 245 L HA -0.134 4.206 4.340 0.000 0.000 0.207 245 L C 2.586 179.495 176.870 0.065 0.000 1.078 245 L CA 1.468 56.325 54.840 0.029 0.000 0.749 245 L CB -0.543 41.518 42.059 0.002 0.000 0.901 245 L HN 0.267 nan 8.230 nan 0.000 0.433 246 E N 0.862 121.121 120.200 0.098 0.000 2.110 246 E HA -0.162 4.188 4.350 0.000 0.000 0.193 246 E C 2.081 178.768 176.600 0.145 0.000 0.988 246 E CA 1.502 57.964 56.400 0.103 0.000 0.804 246 E CB -0.324 29.442 29.700 0.110 0.000 0.745 246 E HN 0.333 nan 8.360 nan 0.000 0.458 247 G N 0.595 109.555 108.800 0.266 0.000 2.404 247 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 247 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 247 G C 1.599 176.605 174.900 0.177 0.000 1.174 247 G CA 0.869 46.135 45.100 0.276 0.000 0.780 247 G HN 0.314 nan 8.290 nan 0.000 0.537 248 L N -0.086 121.207 121.223 0.117 0.000 2.131 248 L HA -0.103 4.237 4.340 0.000 0.000 0.210 248 L C 3.136 180.100 176.870 0.156 0.000 1.092 248 L CA 1.077 55.983 54.840 0.111 0.000 0.759 248 L CB -0.320 41.775 42.059 0.060 0.000 0.903 248 L HN 0.296 nan 8.230 nan 0.000 0.435 249 Q N -0.499 119.368 119.800 0.112 0.000 2.062 249 Q HA -0.095 4.245 4.340 0.000 0.000 0.196 249 Q C 2.496 178.543 176.000 0.077 0.000 0.967 249 Q CA 1.323 57.175 55.803 0.081 0.000 0.832 249 Q CB -0.216 28.550 28.738 0.046 0.000 0.899 249 Q HN 0.529 nan 8.270 nan 0.000 0.442 250 A N 0.584 123.448 122.820 0.074 0.000 1.933 250 A HA -0.191 4.129 4.320 0.000 0.000 0.218 250 A C 1.861 179.494 177.584 0.083 0.000 1.175 250 A CA 1.061 53.123 52.037 0.041 0.000 0.628 250 A CB -0.714 18.280 19.000 -0.009 0.000 0.814 250 A HN 0.435 nan 8.150 nan 0.000 0.444 251 F N 0.663 120.619 119.950 0.010 0.000 2.075 251 F HA -0.135 4.392 4.527 0.000 0.000 0.297 251 F C 2.212 178.018 175.800 0.009 0.000 1.113 251 F CA 2.260 60.270 58.000 0.016 0.000 1.218 251 F CB -0.185 38.833 39.000 0.030 0.000 0.984 251 F HN 0.195 nan 8.300 nan 0.000 0.472 252 K N 0.313 120.793 120.400 0.133 0.000 2.103 252 K HA -0.202 4.118 4.320 0.000 0.000 0.207 252 K C 1.566 178.126 176.600 -0.067 0.000 1.048 252 K CA 2.005 58.304 56.287 0.021 0.000 0.930 252 K CB -0.230 32.329 32.500 0.098 0.000 0.716 252 K HN 0.428 nan 8.250 nan 0.000 0.444 253 E N 0.243 120.417 120.200 -0.045 0.000 2.489 253 E HA -0.011 4.340 4.350 0.000 0.000 0.193 253 E C -0.607 175.943 176.600 -0.083 0.000 1.057 253 E CA -0.049 56.319 56.400 -0.053 0.000 0.866 253 E CB 0.383 30.067 29.700 -0.027 0.000 0.916 253 E HN 0.086 nan 8.360 nan 0.000 0.500 254 K N 0.991 121.310 120.400 -0.134 0.000 3.419 254 K HA -0.229 4.092 4.320 0.000 0.000 0.272 254 K C -0.760 175.791 176.600 -0.081 0.000 0.973 254 K CA 0.734 56.936 56.287 -0.143 0.000 0.749 254 K CB -1.361 31.052 32.500 -0.145 0.000 1.403 254 K HN 0.331 nan 8.250 nan 0.000 0.456 255 R N -2.796 117.668 120.500 -0.060 0.000 2.817 255 R HA 0.648 4.988 4.340 0.000 0.000 0.268 255 R C -0.872 175.402 176.300 -0.043 0.000 1.027 255 R CA -1.172 54.900 56.100 -0.046 0.000 0.928 255 R CB 0.761 31.035 30.300 -0.044 0.000 1.228 255 R HN -0.077 nan 8.270 nan 0.000 0.469 256 T N 3.289 117.813 114.554 -0.050 0.000 2.834 256 T HA 0.213 4.563 4.350 0.000 0.000 0.298 256 T C -1.761 172.859 174.700 -0.134 0.000 0.966 256 T CA -0.689 61.371 62.100 -0.068 0.000 1.141 256 T CB 0.393 69.229 68.868 -0.054 0.000 0.905 256 T HN 0.457 nan 8.240 nan 0.000 0.535 260 K N 0.060 120.543 120.400 0.138 0.000 2.589 260 K HA 0.552 4.872 4.320 0.000 0.000 0.198 260 K C 0.640 177.264 176.600 0.040 0.000 1.114 260 K CA 0.062 56.389 56.287 0.067 0.000 1.070 260 K CB 1.131 33.662 32.500 0.053 0.000 0.860 260 K HN 1.225 nan 8.250 nan 0.000 0.536 261 G N 1.246 110.062 108.800 0.026 0.000 2.272 261 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 261 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 261 G C -0.670 174.227 174.900 -0.005 0.000 1.067 261 G CA 0.560 45.656 45.100 -0.007 0.000 0.902 261 G HN 0.530 nan 8.290 nan 0.000 0.500 262 E N 0.000 120.197 120.200 -0.004 0.000 2.725 262 E HA 0.000 4.350 4.350 0.000 0.000 0.291 262 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 262 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440