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 1ak9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YcGSNVKVAV IDSGIDSSHP DLKVAGGASF DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPcASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPAK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAKSGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 Q N 0.706 120.475 119.800 -0.052 0.000 2.243 2 Q HA 0.677 5.018 4.340 0.002 0.000 0.252 2 Q C -0.715 175.249 176.000 -0.059 0.000 0.909 2 Q CA -0.224 55.538 55.803 -0.069 0.000 0.922 2 Q CB 1.038 29.750 28.738 -0.043 0.000 1.215 2 Q HN 0.724 nan 8.270 nan 0.000 0.427 3 S N 2.013 117.663 115.700 -0.083 0.000 2.501 3 S HA 0.457 4.928 4.470 0.002 0.000 0.301 3 S C -0.996 173.586 174.600 -0.030 0.000 1.096 3 S CA -0.726 57.445 58.200 -0.049 0.000 1.063 3 S CB 1.729 64.892 63.200 -0.062 0.000 1.042 3 S HN 0.498 nan 8.310 nan 0.000 0.494 4 V N 4.605 124.521 119.914 0.004 0.000 2.364 4 V HA 0.297 4.418 4.120 0.002 0.000 0.272 4 V C -2.173 173.942 176.094 0.035 0.000 1.036 4 V CA -1.827 60.486 62.300 0.022 0.000 0.880 4 V CB 0.501 32.348 31.823 0.040 0.000 0.991 4 V HN 0.671 nan 8.190 nan 0.000 0.460 5 P HA 0.029 nan 4.420 nan 0.000 0.266 5 P C 0.569 177.897 177.300 0.047 0.000 1.195 5 P CA -0.091 63.023 63.100 0.024 0.000 0.768 5 P CB 0.262 31.944 31.700 -0.031 0.000 0.838 6 Y N 1.460 121.800 120.300 0.066 0.000 2.139 6 Y HA -0.220 4.332 4.550 0.002 0.000 0.282 6 Y C 2.187 178.129 175.900 0.070 0.000 1.179 6 Y CA 1.841 59.974 58.100 0.057 0.000 1.161 6 Y CB -1.817 36.671 38.460 0.047 0.000 0.970 6 Y HN 0.380 nan 8.280 nan 0.000 0.511 7 G N 0.837 109.364 108.800 -0.455 0.000 2.442 7 G HA2 -0.214 3.747 3.960 0.002 0.000 0.219 7 G HA3 -0.214 3.747 3.960 0.002 0.000 0.219 7 G C 1.625 176.553 174.900 0.047 0.000 1.141 7 G CA 1.596 46.507 45.100 -0.315 0.000 0.763 7 G HN 0.429 nan 8.290 nan 0.000 0.554 8 V N 0.999 120.961 119.914 0.080 0.000 2.295 8 V HA -0.180 3.941 4.120 0.002 0.000 0.246 8 V C 3.098 179.223 176.094 0.052 0.000 1.049 8 V CA 2.247 64.600 62.300 0.089 0.000 1.024 8 V CB -0.645 31.211 31.823 0.055 0.000 0.648 8 V HN 0.365 nan 8.190 nan 0.000 0.447 9 S N -0.858 114.873 115.700 0.051 0.000 2.382 9 S HA -0.300 4.171 4.470 0.002 0.000 0.228 9 S C 2.001 176.632 174.600 0.051 0.000 1.027 9 S CA 1.831 60.057 58.200 0.043 0.000 0.991 9 S CB -0.347 62.893 63.200 0.067 0.000 0.823 9 S HN 0.671 nan 8.310 nan 0.000 0.469 10 Q N 0.811 120.659 119.800 0.079 0.000 2.124 10 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 10 Q C 1.927 177.952 176.000 0.043 0.000 0.977 10 Q CA 1.515 57.365 55.803 0.078 0.000 0.850 10 Q CB -0.273 28.543 28.738 0.130 0.000 0.901 10 Q HN 0.801 nan 8.270 nan 0.000 0.429 11 I N -2.898 117.694 120.570 0.036 0.000 3.564 11 I HA 0.103 4.274 4.170 0.002 0.000 0.294 11 I C -0.128 176.001 176.117 0.020 0.000 1.289 11 I CA 0.253 61.573 61.300 0.033 0.000 1.325 11 I CB 0.082 38.117 38.000 0.057 0.000 1.039 11 I HN 0.061 nan 8.210 nan 0.000 0.474 12 K N 0.109 120.513 120.400 0.006 0.000 3.339 12 K HA -0.230 4.091 4.320 0.002 0.000 0.299 12 K C 1.303 177.863 176.600 -0.066 0.000 1.270 12 K CA 0.467 56.743 56.287 -0.018 0.000 0.875 12 K CB -1.905 30.593 32.500 -0.003 0.000 1.298 12 K HN 0.628 nan 8.250 nan 0.000 0.485 13 A N 0.634 123.394 122.820 -0.101 0.000 1.940 13 A HA -0.099 4.222 4.320 0.002 0.000 0.219 13 A C -0.612 176.638 177.584 -0.557 0.000 1.176 13 A CA 1.521 53.407 52.037 -0.253 0.000 0.631 13 A CB -0.763 18.132 19.000 -0.174 0.000 0.814 13 A HN 0.267 nan 8.150 nan 0.000 0.446 14 P HA -0.155 nan 4.420 nan 0.000 0.217 14 P C 1.671 178.869 177.300 -0.170 0.000 1.148 14 P CA 1.779 64.669 63.100 -0.351 0.000 0.828 14 P CB -0.084 31.551 31.700 -0.108 0.000 0.783 15 A N -0.404 122.348 122.820 -0.113 0.000 1.883 15 A HA -0.183 4.138 4.320 0.002 0.000 0.217 15 A C 2.166 179.756 177.584 0.009 0.000 1.186 15 A CA 1.514 53.533 52.037 -0.031 0.000 0.624 15 A CB -1.595 17.397 19.000 -0.015 0.000 0.822 15 A HN 0.117 nan 8.150 nan 0.000 0.444 16 L N -1.476 119.740 121.223 -0.012 0.000 2.056 16 L HA -0.193 4.148 4.340 0.002 0.000 0.207 16 L C 2.514 179.506 176.870 0.204 0.000 1.078 16 L CA 1.730 56.641 54.840 0.119 0.000 0.749 16 L CB -1.268 40.849 42.059 0.097 0.000 0.901 16 L HN 0.566 nan 8.230 nan 0.000 0.433 17 H N -0.709 118.402 119.070 0.068 0.000 2.353 17 H HA -0.159 4.398 4.556 0.002 0.000 0.298 17 H C 2.581 177.913 175.328 0.007 0.000 1.103 17 H CA 1.144 57.212 56.048 0.034 0.000 1.293 17 H CB 0.045 29.819 29.762 0.019 0.000 1.372 17 H HN 0.242 nan 8.280 nan 0.000 0.501 18 S N 0.445 116.221 115.700 0.126 0.000 2.399 18 S HA -0.151 4.320 4.470 0.002 0.000 0.231 18 S C 1.932 176.543 174.600 0.018 0.000 1.022 18 S CA 1.071 59.306 58.200 0.057 0.000 0.983 18 S CB -0.064 63.160 63.200 0.040 0.000 0.803 18 S HN 0.484 nan 8.310 nan 0.000 0.480 19 Q N -0.414 119.404 119.800 0.029 0.000 2.435 19 Q HA 0.191 4.532 4.340 0.002 0.000 0.207 19 Q C 1.356 177.202 176.000 -0.256 0.000 0.956 19 Q CA 0.549 56.326 55.803 -0.043 0.000 0.917 19 Q CB 0.184 28.984 28.738 0.104 0.000 0.997 19 Q HN 0.600 nan 8.270 nan 0.000 0.497 20 G N -0.212 108.475 108.800 -0.187 0.000 2.148 20 G HA2 -0.229 3.732 3.960 0.002 0.000 0.203 20 G HA3 -0.229 3.732 3.960 0.002 0.000 0.203 20 G C -0.693 174.005 174.900 -0.336 0.000 0.993 20 G CA -0.579 44.357 45.100 -0.273 0.000 0.661 20 G HN 0.224 nan 8.290 nan 0.000 0.518 21 Y N 0.203 120.510 120.300 0.012 0.000 2.353 21 Y HA 0.498 5.049 4.550 0.002 0.000 0.340 21 Y C 1.387 177.323 175.900 0.060 0.000 0.972 21 Y CA -0.679 57.424 58.100 0.004 0.000 1.157 21 Y CB 1.128 39.573 38.460 -0.025 0.000 1.157 21 Y HN 0.606 nan 8.280 nan 0.000 0.495 22 c N -0.952 117.734 118.600 0.143 0.000 3.722 22 c HA 0.660 5.231 4.570 0.002 0.000 0.279 22 c C 1.284 175.399 174.090 0.042 0.000 1.819 22 c CA -0.386 55.978 56.329 0.059 0.000 1.744 22 c CB -0.176 42.279 42.510 -0.092 0.000 3.247 22 c HN 1.168 nan 8.230 nan 0.000 0.549 23 G N 1.873 110.717 108.800 0.073 0.000 2.132 23 G HA2 -0.177 3.784 3.960 0.002 0.000 0.234 23 G HA3 -0.177 3.784 3.960 0.002 0.000 0.234 23 G C -0.070 174.856 174.900 0.043 0.000 0.989 23 G CA 0.192 45.325 45.100 0.055 0.000 0.676 23 G HN 0.803 nan 8.290 nan 0.000 0.522 24 S N 0.190 115.911 115.700 0.035 0.000 2.546 24 S HA 0.343 4.814 4.470 0.002 0.000 0.290 24 S C 1.141 175.763 174.600 0.036 0.000 1.290 24 S CA 0.684 58.899 58.200 0.025 0.000 1.069 24 S CB 0.302 63.509 63.200 0.012 0.000 0.846 24 S HN 0.902 nan 8.310 nan 0.000 0.495 25 N N -1.306 117.419 118.700 0.042 0.000 2.878 25 N HA -0.152 4.589 4.740 0.002 0.000 0.247 25 N C -0.807 174.740 175.510 0.061 0.000 1.021 25 N CA 0.551 53.632 53.050 0.051 0.000 0.873 25 N CB -1.323 37.187 38.487 0.037 0.000 1.128 25 N HN 0.342 nan 8.380 nan 0.000 0.571 26 V N 1.003 120.958 119.914 0.068 0.000 2.439 26 V HA 0.235 4.356 4.120 0.002 0.000 0.282 26 V C 0.480 176.639 176.094 0.110 0.000 1.039 26 V CA -0.364 61.979 62.300 0.072 0.000 0.913 26 V CB 1.702 33.562 31.823 0.060 0.000 0.983 26 V HN 0.048 nan 8.190 nan 0.000 0.460 27 K N 3.931 124.395 120.400 0.106 0.000 2.253 27 K HA 0.616 4.937 4.320 0.002 0.000 0.277 27 K C -1.092 175.588 176.600 0.134 0.000 1.053 27 K CA -0.399 55.985 56.287 0.161 0.000 0.892 27 K CB 1.702 34.216 32.500 0.024 0.000 1.102 27 K HN 0.455 nan 8.250 nan 0.000 0.469 28 V N 2.275 122.328 119.914 0.232 0.000 2.448 28 V HA 0.475 4.596 4.120 0.002 0.000 0.295 28 V C -0.335 175.915 176.094 0.260 0.000 1.025 28 V CA -1.030 61.379 62.300 0.183 0.000 0.859 28 V CB 1.572 33.477 31.823 0.137 0.000 0.988 28 V HN 0.851 nan 8.190 nan 0.000 0.431 29 A N 4.525 127.468 122.820 0.205 0.000 2.260 29 A HA 0.748 5.069 4.320 0.002 0.000 0.314 29 A C -0.500 177.191 177.584 0.178 0.000 1.257 29 A CA -0.471 51.717 52.037 0.252 0.000 0.871 29 A CB 1.069 20.226 19.000 0.261 0.000 1.166 29 A HN 0.689 nan 8.150 nan 0.000 0.522 30 V N 5.095 125.110 119.914 0.169 0.000 2.334 30 V HA 0.191 4.312 4.120 0.002 0.000 0.267 30 V C -0.013 176.150 176.094 0.115 0.000 1.040 30 V CA 0.041 62.413 62.300 0.120 0.000 0.866 30 V CB 0.403 32.284 31.823 0.098 0.000 1.019 30 V HN 0.713 nan 8.190 nan 0.000 0.468 31 I N 5.415 126.050 120.570 0.109 0.000 2.291 31 I HA 0.448 4.619 4.170 0.002 0.000 0.292 31 I C 0.187 176.364 176.117 0.100 0.000 1.064 31 I CA 0.483 61.842 61.300 0.098 0.000 1.269 31 I CB 0.494 38.547 38.000 0.088 0.000 1.418 31 I HN 0.663 nan 8.210 nan 0.000 0.485 32 D N 2.644 123.104 120.400 0.100 0.000 4.052 32 D HA 0.045 4.686 4.640 0.002 0.000 0.347 32 D C 0.343 176.702 176.300 0.098 0.000 1.574 32 D CA -0.112 53.961 54.000 0.122 0.000 0.972 32 D CB 1.076 41.977 40.800 0.168 0.000 1.472 32 D HN 0.296 nan 8.370 nan 0.000 0.623 33 S N 0.142 115.908 115.700 0.111 0.000 2.710 33 S HA 0.500 4.972 4.470 0.002 0.000 0.224 33 S C 0.906 175.530 174.600 0.040 0.000 0.948 33 S CA 0.980 59.223 58.200 0.072 0.000 0.949 33 S CB -0.323 62.925 63.200 0.080 0.000 0.778 33 S HN 0.984 nan 8.310 nan 0.000 0.498 34 G N 0.579 109.395 108.800 0.027 0.000 2.655 34 G HA2 -0.020 3.941 3.960 0.002 0.000 0.680 34 G HA3 -0.020 3.941 3.960 0.002 0.000 0.680 34 G C -1.058 173.863 174.900 0.035 0.000 1.302 34 G CA -0.572 44.522 45.100 -0.010 0.000 0.872 34 G HN 0.591 nan 8.290 nan 0.000 0.540 35 I N 0.150 120.754 120.570 0.056 0.000 2.533 35 I HA 0.292 4.463 4.170 0.002 0.000 0.290 35 I C -0.835 175.348 176.117 0.109 0.000 1.056 35 I CA -0.822 60.526 61.300 0.080 0.000 1.057 35 I CB 2.134 40.189 38.000 0.092 0.000 1.240 35 I HN 0.544 nan 8.210 nan 0.000 0.423 36 D N 3.987 124.435 120.400 0.079 0.000 2.348 36 D HA 0.020 4.661 4.640 0.002 0.000 0.259 36 D C 1.251 177.604 176.300 0.089 0.000 1.296 36 D CA 0.168 54.220 54.000 0.088 0.000 0.931 36 D CB 0.976 41.826 40.800 0.082 0.000 1.067 36 D HN 0.589 nan 8.370 nan 0.000 0.503 37 S N 1.598 117.356 115.700 0.097 0.000 2.555 37 S HA -0.135 4.336 4.470 0.002 0.000 0.230 37 S C 1.667 176.258 174.600 -0.016 0.000 0.978 37 S CA 0.686 58.890 58.200 0.007 0.000 0.934 37 S CB -0.249 62.871 63.200 -0.133 0.000 0.766 37 S HN 0.354 nan 8.310 nan 0.000 0.533 38 S N 0.027 115.734 115.700 0.011 0.000 2.527 38 S HA 0.047 4.519 4.470 0.002 0.000 0.222 38 S C 0.723 175.316 174.600 -0.011 0.000 0.985 38 S CA -0.421 57.770 58.200 -0.014 0.000 0.921 38 S CB -0.852 62.335 63.200 -0.023 0.000 0.772 38 S HN 0.679 nan 8.310 nan 0.000 0.529 39 H N 3.662 122.701 119.070 -0.052 0.000 3.004 39 H HA 0.131 4.689 4.556 0.002 0.000 0.316 39 H C -1.744 173.555 175.328 -0.048 0.000 1.014 39 H CA -0.920 55.088 56.048 -0.066 0.000 1.454 39 H CB 1.283 30.995 29.762 -0.085 0.000 1.472 39 H HN 0.149 nan 8.280 nan 0.000 0.571 40 P HA -0.093 nan 4.420 nan 0.000 0.225 40 P C 0.666 178.072 177.300 0.176 0.000 1.148 40 P CA 1.047 64.175 63.100 0.047 0.000 0.779 40 P CB 0.372 32.060 31.700 -0.019 0.000 0.780 41 D N -1.341 119.313 120.400 0.425 0.000 2.368 41 D HA 0.195 4.836 4.640 0.002 0.000 0.218 41 D C 0.053 176.404 176.300 0.085 0.000 1.112 41 D CA 0.123 54.273 54.000 0.251 0.000 0.834 41 D CB -0.047 40.961 40.800 0.346 0.000 0.953 41 D HN 0.080 nan 8.370 nan 0.000 0.505 42 L N 0.054 121.320 121.223 0.070 0.000 2.371 42 L HA 0.504 4.846 4.340 0.002 0.000 0.262 42 L C -0.518 176.344 176.870 -0.012 0.000 1.006 42 L CA -1.125 53.712 54.840 -0.006 0.000 0.818 42 L CB 2.183 44.218 42.059 -0.040 0.000 1.354 42 L HN -0.388 nan 8.230 nan 0.000 0.415 43 K N 1.665 122.042 120.400 -0.038 0.000 2.604 43 K HA 0.492 4.813 4.320 0.002 0.000 0.247 43 K C -1.508 175.037 176.600 -0.092 0.000 0.956 43 K CA -0.346 55.902 56.287 -0.066 0.000 0.896 43 K CB 1.476 33.941 32.500 -0.060 0.000 1.131 43 K HN 0.268 nan 8.250 nan 0.000 0.440 44 V N 4.306 124.143 119.914 -0.129 0.000 2.432 44 V HA 0.400 4.522 4.120 0.002 0.000 0.275 44 V C 0.999 176.938 176.094 -0.257 0.000 1.043 44 V CA 0.033 62.237 62.300 -0.160 0.000 0.925 44 V CB 1.079 32.834 31.823 -0.113 0.000 0.985 44 V HN 0.933 nan 8.190 nan 0.000 0.466 45 A N 3.627 126.243 122.820 -0.340 0.000 2.044 45 A HA 0.679 5.000 4.320 0.002 0.000 0.213 45 A C 1.055 178.405 177.584 -0.390 0.000 1.169 45 A CA 0.943 52.742 52.037 -0.396 0.000 0.724 45 A CB 0.073 18.734 19.000 -0.565 0.000 0.840 45 A HN 1.222 nan 8.150 nan 0.000 0.463 46 G N -3.581 104.981 108.800 -0.397 0.000 2.341 46 G HA2 0.604 4.566 3.960 0.002 0.000 0.299 46 G HA3 0.604 4.566 3.960 0.002 0.000 0.299 46 G C -0.289 174.831 174.900 0.366 0.000 1.274 46 G CA 0.093 45.232 45.100 0.064 0.000 0.853 46 G HN 1.673 nan 8.290 nan 0.000 0.493 47 G N -2.020 107.048 108.800 0.447 0.000 2.362 47 G HA2 0.706 4.667 3.960 0.002 0.000 0.288 47 G HA3 0.706 4.667 3.960 0.002 0.000 0.288 47 G C -0.872 173.767 174.900 -0.436 0.000 1.305 47 G CA 0.923 45.996 45.100 -0.045 0.000 0.910 47 G HN 2.508 nan 8.290 nan 0.000 0.518 48 A N -1.211 121.144 122.820 -0.775 0.000 2.605 48 A HA 0.951 5.272 4.320 0.002 0.000 0.294 48 A C -0.461 176.644 177.584 -0.797 0.000 1.062 48 A CA 0.570 52.098 52.037 -0.848 0.000 0.682 48 A CB 1.382 19.636 19.000 -1.243 0.000 1.278 48 A HN 2.226 nan 8.150 nan 0.000 0.410 49 S N 0.047 115.251 115.700 -0.827 0.000 2.454 49 S HA 0.722 5.194 4.470 0.002 0.000 0.306 49 S C -0.794 173.292 174.600 -0.857 0.000 1.100 49 S CA -0.385 57.429 58.200 -0.643 0.000 1.087 49 S CB 0.159 63.081 63.200 -0.464 0.000 1.019 49 S HN 0.626 nan 8.310 nan 0.000 0.480 50 F N 3.167 122.963 119.950 -0.257 0.000 2.654 50 F HA 0.341 4.869 4.527 0.001 0.000 0.303 50 F C 0.169 175.664 175.800 -0.509 0.000 1.099 50 F CA -0.295 57.555 58.000 -0.249 0.000 1.270 50 F CB 0.809 39.759 39.000 -0.083 0.000 1.024 50 F HN 0.303 nan 8.300 nan 0.000 0.548 51 V N 2.822 122.452 119.914 -0.473 0.000 2.385 51 V HA 0.140 4.261 4.120 0.002 0.000 0.269 51 V C -1.421 174.280 176.094 -0.655 0.000 1.043 51 V CA -1.294 60.488 62.300 -0.863 0.000 0.906 51 V CB 1.235 32.758 31.823 -0.501 0.000 0.995 51 V HN -0.045 nan 8.190 nan 0.000 0.467 52 P HA -0.116 nan 4.420 nan 0.000 0.216 52 P C 1.516 178.656 177.300 -0.267 0.000 1.150 52 P CA 1.425 64.286 63.100 -0.399 0.000 0.837 52 P CB 0.196 31.716 31.700 -0.300 0.000 0.786 53 S N -2.011 113.534 115.700 -0.259 0.000 2.575 53 S HA 0.092 4.563 4.470 0.002 0.000 0.215 53 S C 0.518 175.029 174.600 -0.149 0.000 0.966 53 S CA -0.053 58.055 58.200 -0.153 0.000 0.911 53 S CB -0.567 62.581 63.200 -0.086 0.000 0.780 53 S HN 0.147 nan 8.310 nan 0.000 0.514 54 E N 1.667 121.748 120.200 -0.199 0.000 2.914 54 E HA 0.164 4.515 4.350 0.002 0.000 0.246 54 E C 0.095 176.566 176.600 -0.215 0.000 1.146 54 E CA -0.097 56.202 56.400 -0.168 0.000 0.803 54 E CB 1.111 30.728 29.700 -0.139 0.000 1.409 54 E HN 0.478 nan 8.360 nan 0.000 0.392 55 T N -1.026 113.409 114.554 -0.199 0.000 3.085 55 T HA -0.054 4.297 4.350 0.002 0.000 0.263 55 T C 0.792 175.341 174.700 -0.251 0.000 1.127 55 T CA 0.180 62.142 62.100 -0.230 0.000 1.103 55 T CB -0.002 68.758 68.868 -0.180 0.000 0.921 55 T HN 0.059 nan 8.240 nan 0.000 0.510 56 N N 2.564 121.132 118.700 -0.220 0.000 2.457 56 N HA 0.291 5.032 4.740 0.002 0.000 0.250 56 N C -1.935 173.363 175.510 -0.353 0.000 0.982 56 N CA -2.625 50.276 53.050 -0.249 0.000 0.941 56 N CB 2.091 40.507 38.487 -0.118 0.000 1.120 56 N HN 0.013 nan 8.380 nan 0.000 0.505 57 P HA 0.006 nan 4.420 nan 0.000 0.229 57 P C 0.263 177.228 177.300 -0.558 0.000 1.160 57 P CA 0.770 63.469 63.100 -0.668 0.000 0.777 57 P CB 0.005 31.140 31.700 -0.943 0.000 0.814 58 F N -0.384 119.522 119.950 -0.073 0.000 2.660 58 F HA 0.301 4.829 4.527 0.002 0.000 0.302 58 F C 1.108 176.885 175.800 -0.039 0.000 1.103 58 F CA -0.303 57.666 58.000 -0.052 0.000 1.340 58 F CB -0.506 38.462 39.000 -0.053 0.000 1.048 58 F HN -0.107 nan 8.300 nan 0.000 0.551 59 Q N 0.834 120.652 119.800 0.030 0.000 2.333 59 Q HA 0.230 4.571 4.340 0.002 0.000 0.268 59 Q C -1.164 174.837 176.000 0.002 0.000 1.007 59 Q CA -0.514 55.301 55.803 0.020 0.000 0.810 59 Q CB 1.899 30.634 28.738 -0.005 0.000 1.264 59 Q HN -0.050 nan 8.270 nan 0.000 0.452 60 D N 2.236 122.650 120.400 0.023 0.000 2.460 60 D HA 0.154 4.795 4.640 0.002 0.000 0.232 60 D C 0.024 176.340 176.300 0.026 0.000 1.079 60 D CA -0.334 53.682 54.000 0.026 0.000 0.864 60 D CB 0.708 41.534 40.800 0.045 0.000 1.048 60 D HN 0.371 nan 8.370 nan 0.000 0.523 61 N N 2.998 121.708 118.700 0.017 0.000 2.398 61 N HA -0.071 4.670 4.740 0.002 0.000 0.188 61 N C 0.975 176.500 175.510 0.026 0.000 1.122 61 N CA 0.071 53.131 53.050 0.016 0.000 0.866 61 N CB 0.300 38.790 38.487 0.006 0.000 0.970 61 N HN 0.524 nan 8.380 nan 0.000 0.462 62 N N 0.694 119.418 118.700 0.039 0.000 2.420 62 N HA -0.102 4.639 4.740 0.002 0.000 0.185 62 N C 0.638 176.186 175.510 0.064 0.000 1.033 62 N CA 1.776 54.855 53.050 0.048 0.000 0.879 62 N CB 0.452 38.970 38.487 0.051 0.000 1.071 62 N HN 0.125 nan 8.380 nan 0.000 0.437 63 S N -1.868 113.881 115.700 0.082 0.000 1.644 63 S HA -0.167 4.304 4.470 0.002 0.000 0.248 63 S C 1.143 175.818 174.600 0.125 0.000 1.055 63 S CA 0.654 58.906 58.200 0.086 0.000 1.178 63 S CB -2.252 60.988 63.200 0.067 0.000 1.422 63 S HN 0.582 nan 8.310 nan 0.000 0.544 64 H N 1.919 121.009 119.070 0.032 0.000 2.321 64 H HA 0.025 4.583 4.556 0.002 0.000 0.300 64 H C 2.283 177.651 175.328 0.068 0.000 1.087 64 H CA 2.492 58.563 56.048 0.039 0.000 1.319 64 H CB -0.866 28.906 29.762 0.017 0.000 1.379 64 H HN 0.645 nan 8.280 nan 0.000 0.501 65 G N -0.634 108.285 108.800 0.198 0.000 2.422 65 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 65 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 65 G C 1.765 176.698 174.900 0.054 0.000 1.146 65 G CA 1.220 46.394 45.100 0.124 0.000 0.769 65 G HN 0.414 nan 8.290 nan 0.000 0.547 66 T N -0.354 114.230 114.554 0.050 0.000 2.821 66 T HA -0.091 4.260 4.350 0.002 0.000 0.267 66 T C 2.016 176.691 174.700 -0.041 0.000 1.046 66 T CA 1.131 63.231 62.100 -0.000 0.000 1.139 66 T CB -0.325 68.547 68.868 0.007 0.000 0.871 66 T HN 0.382 nan 8.240 nan 0.000 0.454 67 H N 0.716 119.734 119.070 -0.086 0.000 2.326 67 H HA 0.002 4.560 4.556 0.002 0.000 0.301 67 H C 2.262 177.514 175.328 -0.127 0.000 1.081 67 H CA 1.278 57.261 56.048 -0.109 0.000 1.334 67 H CB -0.281 29.414 29.762 -0.111 0.000 1.385 67 H HN 0.151 nan 8.280 nan 0.000 0.504 68 V N 1.289 121.189 119.914 -0.023 0.000 2.295 68 V HA -0.267 3.854 4.120 0.002 0.000 0.246 68 V C 3.034 179.084 176.094 -0.073 0.000 1.049 68 V CA 1.669 63.937 62.300 -0.054 0.000 1.024 68 V CB -1.188 30.600 31.823 -0.059 0.000 0.648 68 V HN 0.553 nan 8.190 nan 0.000 0.447 69 A N 0.455 123.242 122.820 -0.055 0.000 1.902 69 A HA -0.098 4.223 4.320 0.002 0.000 0.217 69 A C 2.400 179.922 177.584 -0.103 0.000 1.181 69 A CA 1.916 53.922 52.037 -0.052 0.000 0.623 69 A CB -1.193 17.789 19.000 -0.031 0.000 0.818 69 A HN 0.547 nan 8.150 nan 0.000 0.443 70 G N -1.398 107.303 108.800 -0.165 0.000 2.443 70 G HA2 -0.092 3.869 3.960 0.002 0.000 0.219 70 G HA3 -0.092 3.869 3.960 0.002 0.000 0.219 70 G C 1.486 176.274 174.900 -0.188 0.000 1.131 70 G CA 1.553 46.539 45.100 -0.190 0.000 0.775 70 G HN 0.436 nan 8.290 nan 0.000 0.547 71 T N 0.792 115.211 114.554 -0.225 0.000 2.777 71 T HA -0.085 4.266 4.350 0.002 0.000 0.266 71 T C 2.595 177.168 174.700 -0.211 0.000 1.040 71 T CA 1.170 63.109 62.100 -0.267 0.000 1.141 71 T CB -0.150 68.515 68.868 -0.339 0.000 0.868 71 T HN 0.088 nan 8.240 nan 0.000 0.444 72 V N 0.981 120.813 119.914 -0.137 0.000 2.261 72 V HA 0.048 4.169 4.120 0.002 0.000 0.246 72 V C 1.899 177.962 176.094 -0.051 0.000 1.047 72 V CA 1.668 63.925 62.300 -0.072 0.000 1.015 72 V CB -0.572 31.237 31.823 -0.023 0.000 0.642 72 V HN 0.543 nan 8.190 nan 0.000 0.446 73 A N -1.072 121.713 122.820 -0.059 0.000 2.709 73 A HA 0.718 5.039 4.320 0.002 0.000 0.241 73 A C 0.471 178.020 177.584 -0.057 0.000 0.879 73 A CA 0.266 52.275 52.037 -0.047 0.000 1.120 73 A CB -0.238 18.750 19.000 -0.021 0.000 1.226 73 A HN 0.514 nan 8.150 nan 0.000 0.468 74 A N 0.602 123.379 122.820 -0.071 0.000 2.567 74 A HA 0.447 4.768 4.320 0.002 0.000 0.240 74 A C 0.479 178.038 177.584 -0.043 0.000 1.053 74 A CA 0.294 52.297 52.037 -0.056 0.000 0.755 74 A CB -0.234 18.738 19.000 -0.047 0.000 0.978 74 A HN 0.675 nan 8.150 nan 0.000 0.507 75 L N 1.614 122.823 121.223 -0.023 0.000 2.467 75 L HA 0.063 4.404 4.340 0.002 0.000 0.270 75 L C 0.898 177.746 176.870 -0.037 0.000 1.205 75 L CA -0.351 54.469 54.840 -0.032 0.000 0.828 75 L CB 0.178 42.229 42.059 -0.012 0.000 1.101 75 L HN 0.802 nan 8.230 nan 0.000 0.479 76 N N 2.076 120.739 118.700 -0.062 0.000 2.439 76 N HA 0.158 4.899 4.740 0.002 0.000 0.243 76 N C -0.844 174.643 175.510 -0.038 0.000 1.088 76 N CA -0.194 52.818 53.050 -0.064 0.000 0.940 76 N CB -0.121 38.302 38.487 -0.107 0.000 1.180 76 N HN 0.713 nan 8.380 nan 0.000 0.505 77 N N -0.325 118.361 118.700 -0.023 0.000 3.633 77 N HA 0.217 4.958 4.740 0.002 0.000 0.344 77 N C -0.420 175.083 175.510 -0.012 0.000 1.627 77 N CA -0.376 52.666 53.050 -0.013 0.000 0.754 77 N CB -0.199 38.286 38.487 -0.003 0.000 2.450 77 N HN 0.064 nan 8.380 nan 0.000 0.592 78 S N -1.214 114.482 115.700 -0.006 0.000 2.575 78 S HA 0.425 4.896 4.470 0.002 0.000 0.237 78 S C 0.431 175.024 174.600 -0.012 0.000 0.975 78 S CA -0.653 57.541 58.200 -0.010 0.000 0.960 78 S CB -1.285 61.910 63.200 -0.007 0.000 0.822 78 S HN 0.613 nan 8.310 nan 0.000 0.472 79 I N -3.715 116.852 120.570 -0.005 0.000 3.002 79 I HA 0.876 5.047 4.170 0.002 0.000 0.310 79 I C 0.964 177.048 176.117 -0.054 0.000 1.087 79 I CA -0.500 60.796 61.300 -0.006 0.000 1.017 79 I CB 1.226 39.262 38.000 0.059 0.000 1.226 79 I HN 0.243 nan 8.210 nan 0.000 0.443 80 G N 2.816 111.492 108.800 -0.207 0.000 2.660 80 G HA2 -0.228 3.733 3.960 0.002 0.000 0.321 80 G HA3 -0.228 3.733 3.960 0.002 0.000 0.321 80 G C 0.236 174.897 174.900 -0.397 0.000 1.246 80 G CA 1.587 46.324 45.100 -0.605 0.000 1.000 80 G HN 1.737 nan 8.290 nan 0.000 0.550 81 V N -2.708 117.086 119.914 -0.200 0.000 3.221 81 V HA 0.937 5.058 4.120 0.002 0.000 0.305 81 V C -0.237 175.830 176.094 -0.045 0.000 1.263 81 V CA -0.199 62.037 62.300 -0.108 0.000 1.048 81 V CB 1.640 33.417 31.823 -0.077 0.000 1.203 81 V HN 1.734 nan 8.190 nan 0.000 0.476 82 L N 0.785 121.988 121.223 -0.032 0.000 2.470 82 L HA 0.890 5.232 4.340 0.002 0.000 0.268 82 L C 0.213 177.074 176.870 -0.014 0.000 0.964 82 L CA 0.428 55.259 54.840 -0.015 0.000 0.839 82 L CB 1.274 43.346 42.059 0.021 0.000 1.276 82 L HN 1.144 nan 8.230 nan 0.000 0.403 83 G N 2.693 111.474 108.800 -0.032 0.000 2.599 83 G HA2 0.413 4.374 3.960 0.002 0.000 0.264 83 G HA3 0.413 4.374 3.960 0.002 0.000 0.264 83 G C 0.756 175.682 174.900 0.043 0.000 1.200 83 G CA -0.123 44.953 45.100 -0.040 0.000 0.896 83 G HN 0.552 nan 8.290 nan 0.000 0.536 84 V N 0.745 120.672 119.914 0.021 0.000 2.307 84 V HA 0.057 4.179 4.120 0.002 0.000 0.245 84 V C 1.911 178.133 176.094 0.214 0.000 1.045 84 V CA 2.204 64.572 62.300 0.113 0.000 1.024 84 V CB -0.532 31.310 31.823 0.031 0.000 0.651 84 V HN 0.857 nan 8.190 nan 0.000 0.449 85 A N -0.059 122.809 122.820 0.080 0.000 2.978 85 A HA 0.591 4.912 4.320 0.002 0.000 0.341 85 A C -1.719 175.849 177.584 -0.027 0.000 1.105 85 A CA -1.016 51.053 52.037 0.054 0.000 0.819 85 A CB 0.451 19.486 19.000 0.060 0.000 1.080 85 A HN 0.311 nan 8.150 nan 0.000 0.476 86 P HA -0.057 nan 4.420 nan 0.000 0.226 86 P C 0.809 178.058 177.300 -0.084 0.000 1.146 86 P CA 1.004 64.032 63.100 -0.119 0.000 0.773 86 P CB -0.076 31.504 31.700 -0.199 0.000 0.772 87 c N -1.581 116.979 118.600 -0.066 0.000 2.974 87 c HA 0.573 5.144 4.570 0.002 0.000 0.282 87 c C 1.456 175.542 174.090 -0.006 0.000 1.292 87 c CA -0.652 55.654 56.329 -0.037 0.000 1.710 87 c CB -1.379 41.111 42.510 -0.034 0.000 2.036 87 c HN 0.203 nan 8.230 nan 0.000 0.629 88 A N 1.007 123.831 122.820 0.007 0.000 2.406 88 A HA 0.460 4.782 4.320 0.002 0.000 0.243 88 A C 0.362 177.974 177.584 0.047 0.000 1.082 88 A CA 0.404 52.465 52.037 0.041 0.000 0.786 88 A CB 0.181 19.213 19.000 0.053 0.000 1.029 88 A HN 0.434 nan 8.150 nan 0.000 0.495 89 S N 0.525 116.283 115.700 0.097 0.000 2.411 89 S HA 0.380 4.851 4.470 0.002 0.000 0.294 89 S C -0.446 174.259 174.600 0.175 0.000 1.115 89 S CA -0.274 57.990 58.200 0.108 0.000 1.071 89 S CB 0.195 63.520 63.200 0.207 0.000 0.967 89 S HN 0.559 nan 8.310 nan 0.000 0.488 90 L N 5.187 126.429 121.223 0.032 0.000 2.276 90 L HA 0.507 4.849 4.340 0.002 0.000 0.286 90 L C -1.516 175.330 176.870 -0.040 0.000 1.061 90 L CA -0.168 54.714 54.840 0.071 0.000 0.807 90 L CB 0.156 42.223 42.059 0.013 0.000 1.177 90 L HN 0.527 nan 8.230 nan 0.000 0.429 91 Y N 3.800 124.186 120.300 0.144 0.000 2.364 91 Y HA 0.676 5.227 4.550 0.002 0.000 0.340 91 Y C 0.248 176.225 175.900 0.128 0.000 0.975 91 Y CA -0.804 57.411 58.100 0.190 0.000 1.089 91 Y CB 1.914 40.554 38.460 0.301 0.000 1.192 91 Y HN 0.686 nan 8.280 nan 0.000 0.454 92 A N 3.466 126.410 122.820 0.207 0.000 2.260 92 A HA 0.638 4.960 4.320 0.002 0.000 0.312 92 A C -1.044 176.494 177.584 -0.076 0.000 1.321 92 A CA -0.543 51.539 52.037 0.075 0.000 0.928 92 A CB -0.119 18.929 19.000 0.080 0.000 1.158 92 A HN 0.532 nan 8.150 nan 0.000 0.542 93 V N 4.070 123.961 119.914 -0.039 0.000 2.275 93 V HA 0.231 4.352 4.120 0.002 0.000 0.272 93 V C 0.315 176.404 176.094 -0.009 0.000 1.028 93 V CA -0.557 61.689 62.300 -0.090 0.000 0.810 93 V CB 0.870 32.700 31.823 0.012 0.000 1.043 93 V HN 0.879 nan 8.190 nan 0.000 0.453 94 K N 3.754 124.107 120.400 -0.077 0.000 2.310 94 K HA 0.403 4.724 4.320 0.002 0.000 0.290 94 K C 0.530 177.166 176.600 0.060 0.000 1.077 94 K CA -0.130 56.130 56.287 -0.045 0.000 0.922 94 K CB 1.100 33.512 32.500 -0.147 0.000 1.057 94 K HN 0.599 nan 8.250 nan 0.000 0.479 95 V N 2.540 122.529 119.914 0.124 0.000 3.382 95 V HA 0.320 4.441 4.120 0.002 0.000 0.296 95 V C -0.358 175.924 176.094 0.313 0.000 1.529 95 V CA -0.417 62.029 62.300 0.244 0.000 1.048 95 V CB -0.138 31.816 31.823 0.217 0.000 0.878 95 V HN 0.483 nan 8.190 nan 0.000 0.442 96 L N 1.461 122.798 121.223 0.191 0.000 2.346 96 L HA 0.924 5.265 4.340 0.002 0.000 0.274 96 L C 0.854 177.811 176.870 0.146 0.000 1.007 96 L CA -0.245 54.707 54.840 0.186 0.000 0.818 96 L CB 1.639 43.742 42.059 0.074 0.000 1.284 96 L HN 0.218 nan 8.230 nan 0.000 0.424 97 G N 0.202 109.110 108.800 0.181 0.000 2.525 97 G HA2 0.439 4.400 3.960 0.002 0.000 0.287 97 G HA3 0.439 4.400 3.960 0.002 0.000 0.287 97 G C 0.913 175.848 174.900 0.060 0.000 1.350 97 G CA 0.125 45.288 45.100 0.105 0.000 1.039 97 G HN 0.775 nan 8.290 nan 0.000 0.513 98 A N -0.230 122.614 122.820 0.040 0.000 1.978 98 A HA -0.101 4.220 4.320 0.002 0.000 0.220 98 A C 1.824 179.423 177.584 0.025 0.000 1.170 98 A CA 2.384 54.437 52.037 0.026 0.000 0.636 98 A CB -0.476 18.535 19.000 0.018 0.000 0.810 98 A HN 0.632 nan 8.150 nan 0.000 0.448 99 D N -2.227 118.191 120.400 0.030 0.000 2.328 99 D HA 0.281 4.922 4.640 0.002 0.000 0.226 99 D C 1.137 177.436 176.300 -0.000 0.000 1.066 99 D CA 0.791 54.801 54.000 0.017 0.000 0.861 99 D CB -0.738 40.076 40.800 0.023 0.000 0.912 99 D HN 0.775 nan 8.370 nan 0.000 0.521 100 G N 0.008 108.806 108.800 -0.004 0.000 2.155 100 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 100 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 100 G C 0.348 175.219 174.900 -0.048 0.000 0.983 100 G CA 0.697 45.764 45.100 -0.055 0.000 0.676 100 G HN 0.901 nan 8.290 nan 0.000 0.528 101 S N -1.079 114.623 115.700 0.005 0.000 2.704 101 S HA 0.969 5.440 4.470 0.002 0.000 0.305 101 S C 0.108 174.744 174.600 0.060 0.000 1.107 101 S CA 0.268 58.469 58.200 0.002 0.000 0.993 101 S CB 2.856 66.049 63.200 -0.013 0.000 1.110 101 S HN 1.921 nan 8.310 nan 0.000 0.534 102 G N 0.065 108.850 108.800 -0.024 0.000 2.646 102 G HA2 0.500 4.461 3.960 0.002 0.000 0.291 102 G HA3 0.500 4.461 3.960 0.002 0.000 0.291 102 G C -1.804 172.809 174.900 -0.479 0.000 1.445 102 G CA -0.833 44.175 45.100 -0.153 0.000 0.814 102 G HN 0.617 nan 8.290 nan 0.000 0.495 103 Q N -0.134 118.959 119.800 -1.180 0.000 2.306 103 Q HA 0.235 4.576 4.340 0.002 0.000 0.241 103 Q C 0.452 176.228 176.000 -0.373 0.000 0.948 103 Q CA -0.571 54.714 55.803 -0.863 0.000 0.886 103 Q CB 1.221 29.214 28.738 -1.241 0.000 1.227 103 Q HN 0.603 nan 8.270 nan 0.000 0.457 104 Y N 1.203 121.305 120.300 -0.331 0.000 2.165 104 Y HA -0.280 4.271 4.550 0.002 0.000 0.286 104 Y C 2.573 178.408 175.900 -0.109 0.000 1.155 104 Y CA 1.893 59.895 58.100 -0.163 0.000 1.164 104 Y CB -0.466 37.923 38.460 -0.119 0.000 0.978 104 Y HN 0.715 nan 8.280 nan 0.000 0.513 105 S N -0.976 114.735 115.700 0.018 0.000 2.383 105 S HA -0.215 4.256 4.470 0.002 0.000 0.229 105 S C 1.810 176.527 174.600 0.194 0.000 1.030 105 S CA 1.365 59.617 58.200 0.086 0.000 1.002 105 S CB -1.022 62.249 63.200 0.119 0.000 0.829 105 S HN 0.507 nan 8.310 nan 0.000 0.467 106 W N 1.653 122.977 121.300 0.040 0.000 2.381 106 W HA 0.228 4.889 4.660 0.001 0.000 0.301 106 W C 2.236 178.725 176.519 -0.051 0.000 1.205 106 W CA -0.583 56.782 57.345 0.033 0.000 1.285 106 W CB -1.483 28.026 29.460 0.081 0.000 1.133 106 W HN 0.329 nan 8.180 nan 0.000 0.521 107 I N 0.295 120.945 120.570 0.133 0.000 2.226 107 I HA -0.298 3.873 4.170 0.002 0.000 0.245 107 I C 2.333 178.412 176.117 -0.064 0.000 1.100 107 I CA 1.441 62.742 61.300 0.001 0.000 1.374 107 I CB -0.614 37.313 38.000 -0.122 0.000 1.057 107 I HN -0.191 nan 8.210 nan 0.000 0.413 108 I N 0.648 121.181 120.570 -0.062 0.000 2.286 108 I HA -0.277 3.894 4.170 0.002 0.000 0.248 108 I C 2.187 178.224 176.117 -0.133 0.000 1.115 108 I CA 1.125 62.381 61.300 -0.073 0.000 1.392 108 I CB -0.559 37.421 38.000 -0.033 0.000 1.065 108 I HN 0.285 nan 8.210 nan 0.000 0.418 109 N N 1.302 119.889 118.700 -0.188 0.000 2.069 109 N HA -0.142 4.600 4.740 0.002 0.000 0.191 109 N C 1.938 176.942 175.510 -0.843 0.000 1.031 109 N CA 1.725 54.504 53.050 -0.452 0.000 0.852 109 N CB -0.824 37.422 38.487 -0.401 0.000 1.018 109 N HN 0.425 nan 8.380 nan 0.000 0.423 110 G N 1.026 109.361 108.800 -0.776 0.000 2.418 110 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 110 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 110 G C 1.666 176.515 174.900 -0.084 0.000 1.158 110 G CA 0.494 45.314 45.100 -0.467 0.000 0.771 110 G HN 0.292 nan 8.290 nan 0.000 0.545 111 I N 0.395 120.919 120.570 -0.076 0.000 2.226 111 I HA -0.110 4.062 4.170 0.002 0.000 0.245 111 I C 2.725 178.842 176.117 -0.000 0.000 1.100 111 I CA 0.917 62.215 61.300 -0.003 0.000 1.374 111 I CB -0.146 37.842 38.000 -0.020 0.000 1.057 111 I HN 0.080 nan 8.210 nan 0.000 0.413 112 E N 0.062 120.232 120.200 -0.050 0.000 2.085 112 E HA -0.278 4.074 4.350 0.002 0.000 0.194 112 E C 1.796 178.403 176.600 0.011 0.000 0.994 112 E CA 1.416 57.797 56.400 -0.033 0.000 0.801 112 E CB -0.370 29.301 29.700 -0.047 0.000 0.743 112 E HN 0.621 nan 8.360 nan 0.000 0.453 113 W N 1.576 122.794 121.300 -0.137 0.000 2.335 113 W HA -0.219 4.442 4.660 0.001 0.000 0.311 113 W C 2.421 178.939 176.519 -0.002 0.000 1.213 113 W CA 2.546 59.891 57.345 0.000 0.000 1.274 113 W CB -0.321 29.229 29.460 0.149 0.000 1.148 113 W HN 0.059 nan 8.180 nan 0.000 0.498 114 A N 0.334 123.294 122.820 0.234 0.000 1.940 114 A HA -0.198 4.123 4.320 0.002 0.000 0.219 114 A C 1.939 179.421 177.584 -0.168 0.000 1.176 114 A CA 2.060 54.114 52.037 0.027 0.000 0.631 114 A CB -1.009 18.102 19.000 0.185 0.000 0.814 114 A HN 0.432 nan 8.150 nan 0.000 0.446 115 I N -0.264 120.235 120.570 -0.118 0.000 2.142 115 I HA -0.258 3.914 4.170 0.002 0.000 0.240 115 I C 2.957 178.963 176.117 -0.186 0.000 1.078 115 I CA 1.144 62.371 61.300 -0.121 0.000 1.343 115 I CB -0.407 37.548 38.000 -0.074 0.000 1.046 115 I HN 0.323 nan 8.210 nan 0.000 0.405 116 A N 0.604 123.288 122.820 -0.227 0.000 1.972 116 A HA -0.168 4.153 4.320 0.002 0.000 0.219 116 A C 1.890 179.264 177.584 -0.351 0.000 1.169 116 A CA 1.669 53.556 52.037 -0.250 0.000 0.635 116 A CB -0.617 18.248 19.000 -0.225 0.000 0.810 116 A HN 0.486 nan 8.150 nan 0.000 0.446 117 N N 0.039 118.393 118.700 -0.577 0.000 2.322 117 N HA 0.003 4.744 4.740 0.002 0.000 0.194 117 N C -0.726 174.513 175.510 -0.451 0.000 1.126 117 N CA 0.432 53.090 53.050 -0.654 0.000 0.845 117 N CB -0.205 37.506 38.487 -1.293 0.000 0.976 117 N HN 0.603 nan 8.380 nan 0.000 0.475 118 N N 0.574 119.086 118.700 -0.313 0.000 2.756 118 N HA -0.137 4.604 4.740 0.002 0.000 0.248 118 N C -0.625 174.764 175.510 -0.202 0.000 1.062 118 N CA 0.207 53.135 53.050 -0.203 0.000 0.696 118 N CB -0.622 37.779 38.487 -0.143 0.000 0.946 118 N HN 0.169 nan 8.380 nan 0.000 0.548 119 M N 0.451 119.919 119.600 -0.221 0.000 2.238 119 M HA 0.058 4.540 4.480 0.002 0.000 0.347 119 M C 1.343 177.603 176.300 -0.067 0.000 1.173 119 M CA 0.527 55.731 55.300 -0.159 0.000 1.147 119 M CB 0.411 32.951 32.600 -0.100 0.000 1.547 119 M HN 0.131 nan 8.290 nan 0.000 0.455 120 D N 1.264 121.649 120.400 -0.025 0.000 2.162 120 D HA 0.072 4.713 4.640 0.002 0.000 0.205 120 D C 0.118 176.436 176.300 0.030 0.000 0.964 120 D CA 1.152 55.158 54.000 0.011 0.000 0.847 120 D CB 0.591 41.409 40.800 0.030 0.000 0.988 120 D HN 0.300 nan 8.370 nan 0.000 0.480 121 V N 1.361 121.300 119.914 0.043 0.000 2.709 121 V HA 0.398 4.519 4.120 0.002 0.000 0.308 121 V C -0.288 175.846 176.094 0.068 0.000 1.062 121 V CA -0.724 61.611 62.300 0.058 0.000 0.901 121 V CB 2.755 34.619 31.823 0.068 0.000 1.003 121 V HN -0.105 nan 8.190 nan 0.000 0.425 122 I N 3.368 123.978 120.570 0.066 0.000 2.433 122 I HA 0.447 4.618 4.170 0.002 0.000 0.292 122 I C -0.391 175.771 176.117 0.076 0.000 1.001 122 I CA -0.375 60.972 61.300 0.078 0.000 1.119 122 I CB 1.967 40.009 38.000 0.069 0.000 1.289 122 I HN 0.693 nan 8.210 nan 0.000 0.438 123 N N 6.975 125.726 118.700 0.085 0.000 2.417 123 N HA 0.534 5.275 4.740 0.002 0.000 0.274 123 N C -1.318 174.240 175.510 0.080 0.000 0.987 123 N CA -0.478 52.619 53.050 0.078 0.000 0.912 123 N CB 1.056 39.588 38.487 0.075 0.000 1.177 123 N HN 0.463 nan 8.380 nan 0.000 0.490 124 M N 2.437 122.080 119.600 0.071 0.000 2.027 124 M HA 0.237 4.718 4.480 0.002 0.000 0.329 124 M C -0.518 175.830 176.300 0.079 0.000 0.971 124 M CA -0.480 54.861 55.300 0.069 0.000 0.933 124 M CB 1.488 34.116 32.600 0.046 0.000 1.392 124 M HN 0.411 nan 8.290 nan 0.000 0.394 125 S N 4.923 120.692 115.700 0.115 0.000 3.812 125 S HA 0.483 4.954 4.470 0.002 0.000 0.195 125 S C -0.508 174.197 174.600 0.175 0.000 1.460 125 S CA -0.552 57.746 58.200 0.163 0.000 1.052 125 S CB -0.797 62.526 63.200 0.206 0.000 1.385 125 S HN 0.573 nan 8.310 nan 0.000 0.490 126 L N -2.226 119.045 121.223 0.081 0.000 2.838 126 L HA 1.067 5.408 4.340 0.002 0.000 0.266 126 L C -0.494 176.383 176.870 0.011 0.000 1.040 126 L CA -0.769 54.086 54.840 0.025 0.000 0.906 126 L CB 0.877 42.937 42.059 0.002 0.000 1.501 126 L HN 0.160 nan 8.230 nan 0.000 0.407 127 G N -1.792 107.011 108.800 0.005 0.000 2.387 127 G HA2 0.700 4.661 3.960 0.002 0.000 0.294 127 G HA3 0.700 4.661 3.960 0.002 0.000 0.294 127 G C -1.442 173.501 174.900 0.071 0.000 1.509 127 G CA -0.050 45.063 45.100 0.022 0.000 0.806 127 G HN 1.211 nan 8.290 nan 0.000 0.546 128 G N -0.795 108.092 108.800 0.146 0.000 2.672 128 G HA2 0.786 4.747 3.960 0.002 0.000 0.292 128 G HA3 0.786 4.747 3.960 0.002 0.000 0.292 128 G C -1.823 173.211 174.900 0.224 0.000 1.375 128 G CA -0.920 44.302 45.100 0.204 0.000 0.890 128 G HN 0.451 nan 8.290 nan 0.000 0.476 129 P HA 0.054 nan 4.420 nan 0.000 0.231 129 P C 0.532 177.982 177.300 0.249 0.000 1.168 129 P CA 0.501 63.698 63.100 0.162 0.000 0.779 129 P CB 0.401 32.142 31.700 0.068 0.000 0.844 130 S N -1.327 114.451 115.700 0.131 0.000 2.536 130 S HA 0.743 5.214 4.470 0.002 0.000 0.298 130 S C 0.257 174.607 174.600 -0.417 0.000 1.083 130 S CA -0.670 57.442 58.200 -0.147 0.000 0.995 130 S CB 2.129 65.225 63.200 -0.173 0.000 1.058 130 S HN 0.126 nan 8.310 nan 0.000 0.488 131 G N 0.456 108.663 108.800 -0.988 0.000 2.642 131 G HA2 0.768 4.730 3.960 0.002 0.000 0.291 131 G HA3 0.768 4.730 3.960 0.002 0.000 0.291 131 G C -0.560 174.249 174.900 -0.153 0.000 1.345 131 G CA -0.467 44.192 45.100 -0.735 0.000 1.043 131 G HN 1.677 nan 8.290 nan 0.000 0.528 132 S N -2.975 112.760 115.700 0.058 0.000 2.552 132 S HA 0.567 5.038 4.470 0.002 0.000 0.272 132 S C 0.752 175.379 174.600 0.046 0.000 1.150 132 S CA 0.422 58.651 58.200 0.047 0.000 0.849 132 S CB 1.266 64.519 63.200 0.087 0.000 1.113 132 S HN 1.609 nan 8.310 nan 0.000 0.458 133 A N 1.686 124.507 122.820 0.002 0.000 1.972 133 A HA 0.262 4.583 4.320 0.002 0.000 0.219 133 A C 2.254 179.814 177.584 -0.040 0.000 1.169 133 A CA 2.035 54.054 52.037 -0.030 0.000 0.635 133 A CB -1.462 17.523 19.000 -0.025 0.000 0.810 133 A HN 1.653 nan 8.150 nan 0.000 0.446 134 A N -0.708 122.108 122.820 -0.006 0.000 1.930 134 A HA 0.051 4.372 4.320 0.002 0.000 0.217 134 A C 2.106 179.682 177.584 -0.012 0.000 1.175 134 A CA 1.578 53.611 52.037 -0.006 0.000 0.627 134 A CB -0.497 18.512 19.000 0.016 0.000 0.815 134 A HN 0.622 nan 8.150 nan 0.000 0.443 135 L N -0.120 121.119 121.223 0.028 0.000 2.027 135 L HA -0.062 4.279 4.340 0.002 0.000 0.206 135 L C 2.281 179.122 176.870 -0.049 0.000 1.074 135 L CA 2.541 57.404 54.840 0.039 0.000 0.745 135 L CB -0.514 41.628 42.059 0.139 0.000 0.898 135 L HN 0.414 nan 8.230 nan 0.000 0.433 136 K N -0.675 119.586 120.400 -0.232 0.000 2.063 136 K HA -0.188 4.133 4.320 0.002 0.000 0.208 136 K C 1.999 178.404 176.600 -0.326 0.000 1.048 136 K CA 1.426 57.309 56.287 -0.673 0.000 0.928 136 K CB -0.273 31.764 32.500 -0.772 0.000 0.713 136 K HN 0.463 nan 8.250 nan 0.000 0.442 137 A N 0.853 123.563 122.820 -0.184 0.000 1.902 137 A HA -0.120 4.202 4.320 0.002 0.000 0.217 137 A C 2.300 179.830 177.584 -0.089 0.000 1.181 137 A CA 1.919 53.886 52.037 -0.117 0.000 0.623 137 A CB -0.796 18.160 19.000 -0.074 0.000 0.818 137 A HN 0.486 nan 8.150 nan 0.000 0.443 138 A N -0.083 122.694 122.820 -0.073 0.000 1.873 138 A HA 0.021 4.342 4.320 0.002 0.000 0.215 138 A C 2.343 179.901 177.584 -0.043 0.000 1.186 138 A CA 2.188 54.195 52.037 -0.050 0.000 0.616 138 A CB -1.237 17.738 19.000 -0.040 0.000 0.823 138 A HN 1.120 nan 8.150 nan 0.000 0.442 139 V N -1.678 118.209 119.914 -0.046 0.000 2.427 139 V HA -0.190 3.932 4.120 0.002 0.000 0.248 139 V C 1.799 177.873 176.094 -0.034 0.000 1.051 139 V CA 2.328 64.619 62.300 -0.015 0.000 1.048 139 V CB -1.046 30.803 31.823 0.045 0.000 0.666 139 V HN 0.361 nan 8.190 nan 0.000 0.456 140 D N 0.839 121.193 120.400 -0.077 0.000 2.123 140 D HA -0.178 4.463 4.640 0.002 0.000 0.196 140 D C 2.129 178.402 176.300 -0.044 0.000 0.992 140 D CA 2.134 56.094 54.000 -0.066 0.000 0.833 140 D CB -0.301 40.442 40.800 -0.096 0.000 0.954 140 D HN 0.614 nan 8.370 nan 0.000 0.455 141 K N 0.588 120.960 120.400 -0.046 0.000 2.097 141 K HA -0.091 4.231 4.320 0.002 0.000 0.206 141 K C 1.979 178.561 176.600 -0.030 0.000 1.049 141 K CA 1.193 57.458 56.287 -0.037 0.000 0.933 141 K CB -0.014 32.463 32.500 -0.039 0.000 0.717 141 K HN 0.028 nan 8.250 nan 0.000 0.442 142 A N 0.767 123.572 122.820 -0.025 0.000 1.877 142 A HA -0.121 4.200 4.320 0.002 0.000 0.216 142 A C 2.241 179.818 177.584 -0.012 0.000 1.186 142 A CA 1.738 53.764 52.037 -0.018 0.000 0.620 142 A CB -0.732 18.264 19.000 -0.007 0.000 0.822 142 A HN 0.173 nan 8.150 nan 0.000 0.443 143 V N -0.174 119.736 119.914 -0.007 0.000 2.407 143 V HA -0.230 3.891 4.120 0.002 0.000 0.248 143 V C 2.976 179.065 176.094 -0.008 0.000 1.055 143 V CA 1.879 64.177 62.300 -0.002 0.000 1.049 143 V CB -1.112 30.713 31.823 0.002 0.000 0.662 143 V HN 0.615 nan 8.190 nan 0.000 0.455 144 A N -0.863 121.948 122.820 -0.016 0.000 2.121 144 A HA -0.117 4.204 4.320 0.002 0.000 0.218 144 A C 2.261 179.836 177.584 -0.016 0.000 1.154 144 A CA 1.717 53.744 52.037 -0.017 0.000 0.679 144 A CB -0.343 18.643 19.000 -0.022 0.000 0.795 144 A HN 0.501 nan 8.150 nan 0.000 0.458 145 S N -1.509 114.180 115.700 -0.018 0.000 2.575 145 S HA 0.374 4.845 4.470 0.002 0.000 0.215 145 S C 1.272 175.863 174.600 -0.015 0.000 0.966 145 S CA 0.649 58.837 58.200 -0.021 0.000 0.911 145 S CB 0.133 63.315 63.200 -0.031 0.000 0.780 145 S HN 1.543 nan 8.310 nan 0.000 0.514 146 G N 1.125 109.921 108.800 -0.006 0.000 2.132 146 G HA2 -0.224 3.737 3.960 0.002 0.000 0.234 146 G HA3 -0.224 3.737 3.960 0.002 0.000 0.234 146 G C 0.006 174.912 174.900 0.010 0.000 0.989 146 G CA -0.032 45.071 45.100 0.005 0.000 0.676 146 G HN 0.398 nan 8.290 nan 0.000 0.522 147 V N 0.476 120.393 119.914 0.005 0.000 2.567 147 V HA 0.579 4.700 4.120 0.002 0.000 0.289 147 V C 0.964 177.073 176.094 0.025 0.000 1.049 147 V CA -0.827 61.479 62.300 0.011 0.000 0.969 147 V CB 1.927 33.750 31.823 0.000 0.000 0.995 147 V HN 0.243 nan 8.190 nan 0.000 0.471 148 V N 4.962 124.898 119.914 0.037 0.000 2.406 148 V HA 0.300 4.421 4.120 0.002 0.000 0.272 148 V C -0.003 176.118 176.094 0.046 0.000 1.043 148 V CA -0.308 62.020 62.300 0.046 0.000 0.915 148 V CB 1.382 33.241 31.823 0.059 0.000 0.988 148 V HN 0.609 nan 8.190 nan 0.000 0.466 149 V N 6.182 126.123 119.914 0.044 0.000 2.384 149 V HA 0.475 4.596 4.120 0.002 0.000 0.287 149 V C -0.165 175.960 176.094 0.051 0.000 1.020 149 V CA -0.497 61.832 62.300 0.048 0.000 0.850 149 V CB 1.803 33.654 31.823 0.045 0.000 0.987 149 V HN 0.620 nan 8.190 nan 0.000 0.436 150 V N 3.824 123.770 119.914 0.054 0.000 2.495 150 V HA 0.925 5.046 4.120 0.002 0.000 0.298 150 V C 0.193 176.319 176.094 0.052 0.000 1.031 150 V CA -0.435 61.897 62.300 0.053 0.000 0.871 150 V CB 1.596 33.455 31.823 0.060 0.000 0.988 150 V HN 1.004 nan 8.190 nan 0.000 0.432 151 A N 3.265 126.111 122.820 0.043 0.000 2.475 151 A HA 0.944 5.266 4.320 0.002 0.000 0.301 151 A C -0.150 177.452 177.584 0.031 0.000 1.059 151 A CA -0.394 51.665 52.037 0.037 0.000 0.710 151 A CB 1.673 20.688 19.000 0.024 0.000 1.288 151 A HN 1.416 nan 8.150 nan 0.000 0.408 152 A N 0.689 123.533 122.820 0.041 0.000 2.409 152 A HA 0.550 4.872 4.320 0.002 0.000 0.262 152 A C 1.321 178.910 177.584 0.008 0.000 1.113 152 A CA 0.296 52.359 52.037 0.044 0.000 0.790 152 A CB 0.075 19.118 19.000 0.070 0.000 1.046 152 A HN 2.118 nan 8.150 nan 0.000 0.496 153 A N 2.352 125.169 122.820 -0.004 0.000 1.972 153 A HA 0.432 4.753 4.320 0.002 0.000 0.219 153 A C 1.457 179.013 177.584 -0.047 0.000 1.169 153 A CA 1.763 53.770 52.037 -0.050 0.000 0.635 153 A CB -0.749 18.214 19.000 -0.062 0.000 0.810 153 A HN 2.782 nan 8.150 nan 0.000 0.446 154 G N -2.131 106.672 108.800 0.004 0.000 2.406 154 G HA2 0.096 4.057 3.960 0.002 0.000 0.680 154 G HA3 0.096 4.057 3.960 0.002 0.000 0.680 154 G C -0.825 174.117 174.900 0.070 0.000 1.338 154 G CA -0.207 44.902 45.100 0.015 0.000 0.941 154 G HN 0.173 nan 8.290 nan 0.000 0.633 155 N N 0.354 119.098 118.700 0.074 0.000 2.467 155 N HA 0.182 4.924 4.740 0.002 0.000 0.278 155 N C 0.693 176.274 175.510 0.117 0.000 1.306 155 N CA -0.194 52.942 53.050 0.144 0.000 0.905 155 N CB 0.999 39.514 38.487 0.046 0.000 1.236 155 N HN 0.548 nan 8.380 nan 0.000 0.509 156 E N 0.073 120.316 120.200 0.072 0.000 2.479 156 E HA 0.157 4.508 4.350 0.002 0.000 0.193 156 E C 1.391 178.025 176.600 0.058 0.000 1.049 156 E CA -0.155 56.275 56.400 0.049 0.000 0.870 156 E CB 0.155 29.864 29.700 0.015 0.000 0.944 156 E HN 0.404 nan 8.360 nan 0.000 0.492 157 G N 1.882 110.727 108.800 0.076 0.000 2.564 157 G HA2 -0.323 3.639 3.960 0.002 0.000 0.273 157 G HA3 -0.323 3.639 3.960 0.002 0.000 0.273 157 G C 0.294 175.230 174.900 0.060 0.000 1.242 157 G CA 0.500 45.641 45.100 0.069 0.000 0.951 157 G HN 0.371 nan 8.290 nan 0.000 0.564 158 T N -3.205 111.405 114.554 0.094 0.000 2.929 158 T HA 0.676 5.027 4.350 0.002 0.000 0.284 158 T C 0.095 174.856 174.700 0.100 0.000 1.014 158 T CA 0.576 62.758 62.100 0.136 0.000 1.051 158 T CB 2.003 70.999 68.868 0.212 0.000 1.028 158 T HN 1.926 nan 8.240 nan 0.000 0.485 159 S N 1.442 117.207 115.700 0.108 0.000 2.386 159 S HA 0.569 5.040 4.470 0.002 0.000 0.152 159 S C 0.858 175.508 174.600 0.083 0.000 1.511 159 S CA 0.353 58.600 58.200 0.078 0.000 1.246 159 S CB -0.738 62.495 63.200 0.055 0.000 1.338 159 S HN 1.858 nan 8.310 nan 0.000 0.409 160 G N 3.272 112.117 108.800 0.076 0.000 2.595 160 G HA2 -0.323 3.639 3.960 0.002 0.000 0.297 160 G HA3 -0.323 3.639 3.960 0.002 0.000 0.297 160 G C 0.704 175.636 174.900 0.053 0.000 1.181 160 G CA 0.856 45.989 45.100 0.054 0.000 0.963 160 G HN 1.861 nan 8.290 nan 0.000 0.541 161 S N -0.669 115.056 115.700 0.042 0.000 2.819 161 S HA 0.667 5.138 4.470 0.002 0.000 0.249 161 S C 0.476 175.154 174.600 0.129 0.000 1.030 161 S CA 0.959 59.155 58.200 -0.007 0.000 1.052 161 S CB 0.753 63.915 63.200 -0.063 0.000 1.017 161 S HN 0.997 nan 8.310 nan 0.000 0.576 162 S N 1.890 117.692 115.700 0.170 0.000 2.672 162 S HA 0.597 5.068 4.470 0.002 0.000 0.276 162 S C 0.075 174.786 174.600 0.186 0.000 1.207 162 S CA -0.490 57.808 58.200 0.164 0.000 1.002 162 S CB 1.486 64.733 63.200 0.078 0.000 0.998 162 S HN 0.437 nan 8.310 nan 0.000 0.542 163 S N 0.891 116.614 115.700 0.038 0.000 2.545 163 S HA 0.307 4.779 4.470 0.002 0.000 0.275 163 S C 0.795 175.318 174.600 -0.128 0.000 1.299 163 S CA -0.436 57.666 58.200 -0.164 0.000 1.048 163 S CB 0.178 63.271 63.200 -0.179 0.000 0.938 163 S HN 0.819 nan 8.310 nan 0.000 0.496 164 T N 1.563 116.012 114.554 -0.175 0.000 3.228 164 T HA 0.303 4.654 4.350 0.002 0.000 0.278 164 T C 0.001 174.609 174.700 -0.153 0.000 1.014 164 T CA -0.387 61.644 62.100 -0.115 0.000 0.904 164 T CB -0.249 68.584 68.868 -0.058 0.000 1.110 164 T HN 0.309 nan 8.240 nan 0.000 0.541 165 V N 2.146 121.924 119.914 -0.226 0.000 2.555 165 V HA 0.608 4.729 4.120 0.002 0.000 0.286 165 V C 1.356 177.272 176.094 -0.298 0.000 1.044 165 V CA -0.243 61.911 62.300 -0.244 0.000 1.026 165 V CB 0.819 32.470 31.823 -0.287 0.000 0.981 165 V HN 0.650 nan 8.190 nan 0.000 0.480 166 G N 3.264 111.922 108.800 -0.237 0.000 2.525 166 G HA2 0.445 4.406 3.960 0.002 0.000 0.287 166 G HA3 0.445 4.406 3.960 0.002 0.000 0.287 166 G C -1.243 173.405 174.900 -0.419 0.000 1.350 166 G CA -0.379 44.584 45.100 -0.228 0.000 1.039 166 G HN 0.515 nan 8.290 nan 0.000 0.513 167 Y N -0.327 119.891 120.300 -0.136 0.000 2.420 167 Y HA 0.360 4.912 4.550 0.003 0.000 0.334 167 Y C -1.137 174.682 175.900 -0.135 0.000 1.094 167 Y CA -1.916 56.046 58.100 -0.229 0.000 1.126 167 Y CB 2.554 40.905 38.460 -0.181 0.000 1.217 167 Y HN 0.299 nan 8.280 nan 0.000 0.462 168 P HA -0.004 nan 4.420 nan 0.000 0.249 168 P C 0.843 178.091 177.300 -0.086 0.000 1.229 168 P CA 0.895 64.011 63.100 0.027 0.000 0.788 168 P CB 0.133 31.941 31.700 0.180 0.000 1.072 169 A N 1.327 124.072 122.820 -0.124 0.000 1.986 169 A HA -0.221 4.100 4.320 0.002 0.000 0.220 169 A C 2.333 179.791 177.584 -0.209 0.000 1.171 169 A CA 1.726 53.687 52.037 -0.127 0.000 0.640 169 A CB -1.205 17.725 19.000 -0.117 0.000 0.811 169 A HN 0.137 nan 8.150 nan 0.000 0.451 170 K N -1.578 118.560 120.400 -0.436 0.000 2.209 170 K HA -0.118 4.203 4.320 0.002 0.000 0.204 170 K C -0.483 175.967 176.600 -0.249 0.000 1.048 170 K CA 0.502 56.496 56.287 -0.488 0.000 0.940 170 K CB -0.206 31.698 32.500 -0.993 0.000 0.729 170 K HN 0.541 nan 8.250 nan 0.000 0.451 171 Y N 1.024 121.301 120.300 -0.038 0.000 2.442 171 Y HA 0.033 4.584 4.550 0.002 0.000 0.330 171 Y C -1.528 174.368 175.900 -0.006 0.000 1.129 171 Y CA -2.691 55.420 58.100 0.018 0.000 1.365 171 Y CB 0.123 38.620 38.460 0.062 0.000 1.233 171 Y HN 0.075 nan 8.280 nan 0.000 0.529 172 P HA -0.217 nan 4.420 nan 0.000 0.217 172 P C 1.376 178.716 177.300 0.066 0.000 1.148 172 P CA 2.198 65.346 63.100 0.080 0.000 0.828 172 P CB 0.061 31.798 31.700 0.062 0.000 0.783 173 S N -1.918 113.830 115.700 0.080 0.000 2.481 173 S HA 0.005 4.476 4.470 0.002 0.000 0.231 173 S C 0.895 175.529 174.600 0.057 0.000 0.996 173 S CA 0.215 58.444 58.200 0.048 0.000 0.942 173 S CB -1.071 62.145 63.200 0.026 0.000 0.768 173 S HN -0.091 nan 8.310 nan 0.000 0.520 174 V N 1.983 121.946 119.914 0.082 0.000 2.617 174 V HA 0.415 4.536 4.120 0.002 0.000 0.298 174 V C 0.092 176.210 176.094 0.039 0.000 1.048 174 V CA -0.931 61.410 62.300 0.068 0.000 0.964 174 V CB 1.467 33.347 31.823 0.096 0.000 1.004 174 V HN 0.387 nan 8.190 nan 0.000 0.466 175 I N 3.561 124.152 120.570 0.034 0.000 2.312 175 I HA 0.466 4.637 4.170 0.002 0.000 0.291 175 I C 0.550 176.675 176.117 0.013 0.000 1.031 175 I CA -0.064 61.250 61.300 0.024 0.000 1.293 175 I CB 1.137 39.158 38.000 0.034 0.000 1.403 175 I HN 0.695 nan 8.210 nan 0.000 0.484 176 A N 7.201 130.016 122.820 -0.009 0.000 2.289 176 A HA 0.663 4.984 4.320 0.002 0.000 0.298 176 A C -0.381 177.193 177.584 -0.018 0.000 1.208 176 A CA -0.410 51.610 52.037 -0.029 0.000 0.845 176 A CB 0.667 19.623 19.000 -0.074 0.000 1.125 176 A HN 0.482 nan 8.150 nan 0.000 0.517 177 V N 2.723 122.636 119.914 -0.001 0.000 2.417 177 V HA 0.687 4.808 4.120 0.002 0.000 0.291 177 V C 0.872 176.974 176.094 0.013 0.000 1.024 177 V CA -0.058 62.252 62.300 0.017 0.000 0.861 177 V CB 1.353 33.204 31.823 0.046 0.000 0.985 177 V HN 1.107 nan 8.190 nan 0.000 0.436 178 G N 2.550 111.351 108.800 0.002 0.000 2.552 178 G HA2 0.766 4.727 3.960 0.002 0.000 0.324 178 G HA3 0.766 4.727 3.960 0.002 0.000 0.324 178 G C -0.696 174.212 174.900 0.014 0.000 1.217 178 G CA -0.434 44.660 45.100 -0.010 0.000 0.989 178 G HN 1.070 nan 8.290 nan 0.000 0.490 179 A N -0.637 122.185 122.820 0.003 0.000 2.317 179 A HA 0.761 5.083 4.320 0.002 0.000 0.327 179 A C 0.108 177.662 177.584 -0.049 0.000 1.178 179 A CA -0.402 51.646 52.037 0.017 0.000 0.817 179 A CB 1.257 20.322 19.000 0.108 0.000 1.189 179 A HN 1.827 nan 8.150 nan 0.000 0.489 180 V N -0.057 119.863 119.914 0.010 0.000 3.166 180 V HA 0.848 4.970 4.120 0.002 0.000 0.317 180 V C -0.345 175.794 176.094 0.075 0.000 1.136 180 V CA -0.643 61.677 62.300 0.035 0.000 1.035 180 V CB 1.689 33.569 31.823 0.094 0.000 1.110 180 V HN 0.948 nan 8.190 nan 0.000 0.450 181 D N 0.163 120.605 120.400 0.071 0.000 2.564 181 D HA 0.339 4.980 4.640 0.002 0.000 0.273 181 D C 1.325 177.668 176.300 0.072 0.000 1.192 181 D CA 0.134 54.186 54.000 0.086 0.000 1.080 181 D CB 0.905 41.715 40.800 0.017 0.000 1.160 181 D HN 0.760 nan 8.370 nan 0.000 0.607 182 S N -1.149 114.471 115.700 -0.132 0.000 2.447 182 S HA -0.148 4.324 4.470 0.002 0.000 0.233 182 S C 1.548 176.095 174.600 -0.087 0.000 1.006 182 S CA 1.047 59.097 58.200 -0.250 0.000 0.957 182 S CB -0.928 61.833 63.200 -0.733 0.000 0.773 182 S HN 0.546 nan 8.310 nan 0.000 0.507 183 S N 1.139 116.803 115.700 -0.061 0.000 2.605 183 S HA 0.242 4.713 4.470 0.002 0.000 0.217 183 S C 0.487 175.089 174.600 0.003 0.000 0.958 183 S CA 0.025 58.207 58.200 -0.029 0.000 0.919 183 S CB -0.507 62.673 63.200 -0.033 0.000 0.780 183 S HN 0.467 nan 8.310 nan 0.000 0.507 184 N N 0.070 118.790 118.700 0.032 0.000 2.948 184 N HA -0.151 4.590 4.740 0.002 0.000 0.239 184 N C -0.262 175.313 175.510 0.109 0.000 0.954 184 N CA 1.351 54.437 53.050 0.059 0.000 0.941 184 N CB -1.361 37.141 38.487 0.024 0.000 1.101 184 N HN 0.700 nan 8.380 nan 0.000 0.579 185 Q N 1.559 121.410 119.800 0.086 0.000 2.259 185 Q HA 0.317 4.658 4.340 0.002 0.000 0.249 185 Q C 0.254 176.320 176.000 0.111 0.000 0.914 185 Q CA -0.415 55.463 55.803 0.124 0.000 0.904 185 Q CB 0.798 29.568 28.738 0.052 0.000 1.213 185 Q HN 0.272 nan 8.270 nan 0.000 0.428 186 R N 2.391 122.970 120.500 0.131 0.000 2.570 186 R HA 0.328 4.670 4.340 0.002 0.000 0.277 186 R C -0.824 175.362 176.300 -0.190 0.000 1.039 186 R CA 0.306 56.323 56.100 -0.138 0.000 1.065 186 R CB 0.215 30.249 30.300 -0.443 0.000 0.964 186 R HN 0.732 nan 8.270 nan 0.000 0.428 187 A N 3.157 125.780 122.820 -0.329 0.000 2.425 187 A HA 0.113 4.434 4.320 0.002 0.000 0.249 187 A C 1.304 178.547 177.584 -0.568 0.000 1.084 187 A CA 0.153 51.843 52.037 -0.578 0.000 0.781 187 A CB 0.603 18.874 19.000 -1.216 0.000 1.019 187 A HN 1.021 nan 8.150 nan 0.000 0.490 188 S N 1.699 117.160 115.700 -0.399 0.000 2.419 188 S HA -0.210 4.261 4.470 0.002 0.000 0.233 188 S C 1.341 175.868 174.600 -0.123 0.000 1.016 188 S CA 1.808 59.900 58.200 -0.180 0.000 0.974 188 S CB -0.794 62.375 63.200 -0.051 0.000 0.786 188 S HN 1.103 nan 8.310 nan 0.000 0.492 189 F N 1.932 121.890 119.950 0.014 0.000 2.456 189 F HA 0.422 4.950 4.527 0.002 0.000 0.298 189 F C 1.097 176.896 175.800 -0.001 0.000 1.104 189 F CA -0.347 57.659 58.000 0.010 0.000 1.435 189 F CB -1.177 37.831 39.000 0.013 0.000 1.078 189 F HN 0.117 nan 8.300 nan 0.000 0.546 190 S N 1.403 116.996 115.700 -0.179 0.000 2.544 190 S HA 0.106 4.577 4.470 0.002 0.000 0.290 190 S C 0.534 175.115 174.600 -0.032 0.000 1.276 190 S CA -0.393 57.779 58.200 -0.048 0.000 1.075 190 S CB -0.129 62.951 63.200 -0.200 0.000 0.849 190 S HN 0.382 nan 8.310 nan 0.000 0.494 191 S N 2.729 118.423 115.700 -0.010 0.000 2.563 191 S HA 0.320 4.791 4.470 0.002 0.000 0.284 191 S C -0.009 174.481 174.600 -0.184 0.000 1.331 191 S CA -0.248 57.904 58.200 -0.080 0.000 1.047 191 S CB 0.512 63.663 63.200 -0.082 0.000 0.859 191 S HN 0.832 nan 8.310 nan 0.000 0.514 192 V N -0.270 119.477 119.914 -0.277 0.000 2.914 192 V HA 1.099 5.220 4.120 0.002 0.000 0.314 192 V C 0.132 175.723 176.094 -0.838 0.000 1.084 192 V CA -0.117 61.858 62.300 -0.542 0.000 0.963 192 V CB 1.325 32.837 31.823 -0.519 0.000 1.025 192 V HN 1.169 nan 8.190 nan 0.000 0.432 193 G N 2.293 110.306 108.800 -1.313 0.000 2.336 193 G HA2 0.412 4.374 3.960 0.002 0.000 0.300 193 G HA3 0.412 4.374 3.960 0.002 0.000 0.300 193 G C -3.016 171.370 174.900 -0.857 0.000 1.375 193 G CA 0.076 44.349 45.100 -1.378 0.000 0.885 193 G HN 0.532 nan 8.290 nan 0.000 0.599 194 P HA 0.065 nan 4.420 nan 0.000 0.223 194 P C 1.104 178.314 177.300 -0.150 0.000 1.151 194 P CA 1.177 64.177 63.100 -0.167 0.000 0.787 194 P CB 0.231 31.912 31.700 -0.031 0.000 0.788 195 E N -0.939 119.143 120.200 -0.197 0.000 2.481 195 E HA 0.020 4.371 4.350 0.002 0.000 0.195 195 E C 0.528 177.041 176.600 -0.145 0.000 1.047 195 E CA -0.117 56.193 56.400 -0.150 0.000 0.867 195 E CB -0.601 28.987 29.700 -0.188 0.000 0.858 195 E HN 0.133 nan 8.360 nan 0.000 0.513 196 L N 1.572 122.684 121.223 -0.186 0.000 2.513 196 L HA -0.022 4.319 4.340 0.002 0.000 0.272 196 L C 0.432 177.257 176.870 -0.075 0.000 1.187 196 L CA 0.719 55.472 54.840 -0.145 0.000 0.895 196 L CB 0.572 42.509 42.059 -0.203 0.000 1.147 196 L HN -0.027 nan 8.230 nan 0.000 0.483 197 D N 3.583 123.958 120.400 -0.042 0.000 2.735 197 D HA 0.128 4.769 4.640 0.002 0.000 0.267 197 D C 0.128 176.435 176.300 0.012 0.000 1.081 197 D CA 1.210 55.204 54.000 -0.010 0.000 0.980 197 D CB 0.296 41.094 40.800 -0.004 0.000 1.129 197 D HN 0.403 nan 8.370 nan 0.000 0.459 198 V N -2.100 117.824 119.914 0.017 0.000 3.167 198 V HA 0.638 4.759 4.120 0.002 0.000 0.310 198 V C -0.883 175.235 176.094 0.039 0.000 1.207 198 V CA -1.029 61.294 62.300 0.038 0.000 1.059 198 V CB 2.646 34.494 31.823 0.041 0.000 1.079 198 V HN -0.119 nan 8.190 nan 0.000 0.446 199 M N 1.349 120.982 119.600 0.056 0.000 2.664 199 M HA 0.963 5.444 4.480 0.002 0.000 0.314 199 M C -0.203 176.117 176.300 0.033 0.000 1.200 199 M CA -0.398 54.934 55.300 0.052 0.000 0.916 199 M CB 1.764 34.421 32.600 0.094 0.000 1.717 199 M HN 1.329 nan 8.290 nan 0.000 0.470 200 A N 1.478 124.302 122.820 0.007 0.000 2.610 200 A HA 0.857 5.178 4.320 0.002 0.000 0.291 200 A C -2.916 174.594 177.584 -0.124 0.000 1.086 200 A CA -1.345 50.648 52.037 -0.073 0.000 0.677 200 A CB 1.300 20.276 19.000 -0.040 0.000 1.278 200 A HN 0.499 nan 8.150 nan 0.000 0.414 201 P HA 0.316 nan 4.420 nan 0.000 0.267 201 P C 0.629 177.858 177.300 -0.118 0.000 1.209 201 P CA 0.824 63.793 63.100 -0.218 0.000 0.763 201 P CB 0.788 32.224 31.700 -0.440 0.000 0.816 202 G N 1.904 110.760 108.800 0.093 0.000 4.385 202 G HA2 0.268 4.229 3.960 0.002 0.000 0.283 202 G HA3 0.268 4.229 3.960 0.002 0.000 0.283 202 G C -0.672 174.418 174.900 0.317 0.000 1.020 202 G CA 0.040 45.262 45.100 0.202 0.000 0.790 202 G HN 0.386 nan 8.290 nan 0.000 0.420 203 V N 0.942 121.051 119.914 0.324 0.000 2.448 203 V HA 0.508 4.629 4.120 0.002 0.000 0.295 203 V C 0.528 176.834 176.094 0.352 0.000 1.025 203 V CA -0.479 62.028 62.300 0.344 0.000 0.859 203 V CB 1.256 33.244 31.823 0.274 0.000 0.988 203 V HN 0.372 nan 8.190 nan 0.000 0.431 204 S N 4.492 120.347 115.700 0.258 0.000 3.608 204 S HA -0.124 4.348 4.470 0.002 0.000 0.382 204 S C -0.038 174.739 174.600 0.294 0.000 0.945 204 S CA 0.106 58.449 58.200 0.237 0.000 1.256 204 S CB -1.035 62.295 63.200 0.217 0.000 0.913 204 S HN 0.508 nan 8.310 nan 0.000 0.518 205 I N 1.961 122.669 120.570 0.230 0.000 2.352 205 I HA 0.211 4.382 4.170 0.002 0.000 0.290 205 I C 0.947 177.218 176.117 0.256 0.000 1.036 205 I CA -0.126 61.286 61.300 0.188 0.000 1.336 205 I CB 0.627 38.749 38.000 0.203 0.000 1.407 205 I HN 0.338 nan 8.210 nan 0.000 0.497 206 Q N 4.143 124.038 119.800 0.159 0.000 2.286 206 Q HA 0.402 4.743 4.340 0.002 0.000 0.257 206 Q C -0.058 175.938 176.000 -0.007 0.000 0.941 206 Q CA 0.139 56.029 55.803 0.144 0.000 0.912 206 Q CB 2.134 30.934 28.738 0.103 0.000 1.192 206 Q HN 0.755 nan 8.270 nan 0.000 0.410 207 S N 0.616 116.265 115.700 -0.085 0.000 2.757 207 S HA 0.497 4.968 4.470 0.002 0.000 0.285 207 S C -0.995 173.534 174.600 -0.118 0.000 1.196 207 S CA -0.436 57.552 58.200 -0.354 0.000 0.856 207 S CB 0.968 63.589 63.200 -0.965 0.000 1.212 207 S HN 0.628 nan 8.310 nan 0.000 0.516 208 T N 1.160 115.578 114.554 -0.227 0.000 2.899 208 T HA 0.679 5.030 4.350 0.002 0.000 0.295 208 T C -0.244 174.331 174.700 -0.208 0.000 1.033 208 T CA -0.428 61.468 62.100 -0.340 0.000 1.084 208 T CB 0.104 68.556 68.868 -0.692 0.000 0.979 208 T HN 0.480 nan 8.240 nan 0.000 0.532 209 L N 1.872 123.010 121.223 -0.142 0.000 2.371 209 L HA 0.530 4.871 4.340 0.002 0.000 0.262 209 L C -2.564 174.340 176.870 0.056 0.000 1.006 209 L CA -3.094 51.748 54.840 0.004 0.000 0.818 209 L CB 2.391 44.481 42.059 0.051 0.000 1.354 209 L HN 0.402 nan 8.230 nan 0.000 0.415 210 P HA 0.047 nan 4.420 nan 0.000 0.266 210 P C 0.349 177.662 177.300 0.022 0.000 1.193 210 P CA 0.641 63.782 63.100 0.068 0.000 0.770 210 P CB 0.444 32.169 31.700 0.043 0.000 0.836 211 G N 2.349 111.137 108.800 -0.020 0.000 2.291 211 G HA2 -0.294 3.667 3.960 0.002 0.000 0.271 211 G HA3 -0.294 3.667 3.960 0.002 0.000 0.271 211 G C 0.427 175.224 174.900 -0.171 0.000 1.099 211 G CA 0.123 45.175 45.100 -0.080 0.000 0.919 211 G HN 0.762 nan 8.290 nan 0.000 0.496 212 N N -1.403 117.066 118.700 -0.385 0.000 2.714 212 N HA -0.191 4.551 4.740 0.002 0.000 0.252 212 N C 0.396 175.682 175.510 -0.374 0.000 1.014 212 N CA 2.148 54.804 53.050 -0.656 0.000 0.735 212 N CB -0.663 37.589 38.487 -0.391 0.000 0.924 212 N HN 0.971 nan 8.380 nan 0.000 0.540 213 K N -0.106 120.142 120.400 -0.255 0.000 2.306 213 K HA 0.584 4.905 4.320 0.002 0.000 0.236 213 K C -0.840 175.491 176.600 -0.449 0.000 1.013 213 K CA -0.601 55.575 56.287 -0.185 0.000 0.857 213 K CB 1.103 33.580 32.500 -0.037 0.000 1.214 213 K HN 0.105 nan 8.250 nan 0.000 0.449 214 Y N -1.258 119.119 120.300 0.128 0.000 2.534 214 Y HA 0.618 5.169 4.550 0.002 0.000 0.345 214 Y C 0.187 176.144 175.900 0.095 0.000 1.031 214 Y CA -0.811 57.347 58.100 0.096 0.000 1.022 214 Y CB 2.844 41.348 38.460 0.073 0.000 1.292 214 Y HN 0.754 nan 8.280 nan 0.000 0.459 215 G N 0.067 109.025 108.800 0.264 0.000 2.466 215 G HA2 0.617 4.579 3.960 0.002 0.000 0.291 215 G HA3 0.617 4.579 3.960 0.002 0.000 0.291 215 G C -2.047 173.014 174.900 0.269 0.000 1.460 215 G CA -0.445 44.780 45.100 0.209 0.000 0.791 215 G HN 0.767 nan 8.290 nan 0.000 0.505 216 A N 0.020 122.953 122.820 0.190 0.000 2.303 216 A HA 0.903 5.224 4.320 0.002 0.000 0.317 216 A C -0.052 177.548 177.584 0.027 0.000 1.149 216 A CA -0.421 51.729 52.037 0.189 0.000 0.822 216 A CB 1.107 20.198 19.000 0.153 0.000 1.131 216 A HN 0.649 nan 8.150 nan 0.000 0.493 217 K N 0.553 120.904 120.400 -0.082 0.000 2.477 217 K HA 0.657 4.979 4.320 0.002 0.000 0.255 217 K C -1.248 175.310 176.600 -0.070 0.000 0.952 217 K CA -0.585 55.562 56.287 -0.234 0.000 0.826 217 K CB 2.507 34.659 32.500 -0.580 0.000 1.331 217 K HN 0.577 nan 8.250 nan 0.000 0.437 218 S N 0.037 115.689 115.700 -0.080 0.000 2.526 218 S HA 0.910 5.381 4.470 0.002 0.000 0.293 218 S C -0.747 173.731 174.600 -0.203 0.000 1.092 218 S CA -0.723 57.467 58.200 -0.017 0.000 0.980 218 S CB 1.920 65.137 63.200 0.029 0.000 1.048 218 S HN 0.891 nan 8.310 nan 0.000 0.483 219 G N 0.489 109.247 108.800 -0.070 0.000 2.350 219 G HA2 0.262 4.224 3.960 0.002 0.000 0.305 219 G HA3 0.262 4.224 3.960 0.002 0.000 0.305 219 G C 0.294 175.307 174.900 0.188 0.000 1.479 219 G CA -0.054 44.948 45.100 -0.164 0.000 0.949 219 G HN 0.712 nan 8.290 nan 0.000 0.651 220 T N -1.771 112.922 114.554 0.232 0.000 3.051 220 T HA 0.013 4.364 4.350 0.002 0.000 0.269 220 T C 2.291 177.067 174.700 0.128 0.000 1.127 220 T CA 2.148 64.361 62.100 0.188 0.000 1.107 220 T CB -0.050 68.909 68.868 0.151 0.000 0.898 220 T HN 0.480 nan 8.240 nan 0.000 0.517 221 S N 1.495 117.261 115.700 0.110 0.000 2.383 221 S HA -0.025 4.446 4.470 0.002 0.000 0.229 221 S C 1.772 176.411 174.600 0.065 0.000 1.030 221 S CA 1.440 59.704 58.200 0.106 0.000 1.002 221 S CB -0.393 62.907 63.200 0.166 0.000 0.829 221 S HN 0.406 nan 8.310 nan 0.000 0.467 222 M N 0.843 120.492 119.600 0.083 0.000 2.349 222 M HA 0.237 4.718 4.480 0.002 0.000 0.266 222 M C 2.097 178.530 176.300 0.222 0.000 1.076 222 M CA 0.671 56.053 55.300 0.136 0.000 1.126 222 M CB -0.806 31.890 32.600 0.161 0.000 1.392 222 M HN 0.285 nan 8.290 nan 0.000 0.440 223 A N -1.122 121.813 122.820 0.191 0.000 1.897 223 A HA -0.097 4.224 4.320 0.002 0.000 0.215 223 A C 2.402 180.107 177.584 0.202 0.000 1.181 223 A CA 1.844 53.994 52.037 0.188 0.000 0.620 223 A CB -1.064 18.002 19.000 0.110 0.000 0.821 223 A HN 0.415 nan 8.150 nan 0.000 0.443 224 S N 0.081 115.864 115.700 0.139 0.000 2.374 224 S HA -0.100 4.371 4.470 0.002 0.000 0.227 224 S C -0.173 174.489 174.600 0.104 0.000 1.037 224 S CA 1.725 59.989 58.200 0.108 0.000 1.024 224 S CB -0.790 62.461 63.200 0.086 0.000 0.861 224 S HN 0.505 nan 8.310 nan 0.000 0.456 225 P HA -0.058 nan 4.420 nan 0.000 0.222 225 P C 0.451 177.745 177.300 -0.010 0.000 1.147 225 P CA 1.252 64.362 63.100 0.017 0.000 0.790 225 P CB -0.286 31.392 31.700 -0.036 0.000 0.780 226 H N -0.580 118.502 119.070 0.020 0.000 2.389 226 H HA -0.052 4.506 4.556 0.002 0.000 0.299 226 H C 1.963 177.309 175.328 0.030 0.000 1.081 226 H CA 1.233 57.291 56.048 0.016 0.000 1.345 226 H CB -0.923 28.843 29.762 0.007 0.000 1.393 226 H HN -0.081 nan 8.280 nan 0.000 0.520 227 V N 0.342 120.352 119.914 0.159 0.000 2.379 227 V HA -0.168 3.953 4.120 0.002 0.000 0.245 227 V C 2.568 178.713 176.094 0.084 0.000 1.044 227 V CA 1.408 63.772 62.300 0.108 0.000 1.036 227 V CB -0.990 30.887 31.823 0.091 0.000 0.664 227 V HN 0.542 nan 8.190 nan 0.000 0.453 228 A N 0.961 123.825 122.820 0.075 0.000 1.908 228 A HA -0.106 4.215 4.320 0.002 0.000 0.218 228 A C 2.413 180.033 177.584 0.060 0.000 1.181 228 A CA 2.072 54.148 52.037 0.065 0.000 0.627 228 A CB -1.268 17.768 19.000 0.060 0.000 0.818 228 A HN 0.521 nan 8.150 nan 0.000 0.445 229 G N -0.680 108.148 108.800 0.048 0.000 2.402 229 G HA2 0.036 3.997 3.960 0.002 0.000 0.216 229 G HA3 0.036 3.997 3.960 0.002 0.000 0.216 229 G C 1.732 176.671 174.900 0.064 0.000 1.162 229 G CA 1.374 46.501 45.100 0.044 0.000 0.777 229 G HN 0.803 nan 8.290 nan 0.000 0.539 230 A N 1.177 124.041 122.820 0.073 0.000 1.933 230 A HA 0.262 4.584 4.320 0.002 0.000 0.218 230 A C 2.786 180.412 177.584 0.070 0.000 1.175 230 A CA 2.207 54.288 52.037 0.073 0.000 0.628 230 A CB -0.708 18.341 19.000 0.082 0.000 0.814 230 A HN 0.760 nan 8.150 nan 0.000 0.444 231 A N -0.270 122.595 122.820 0.075 0.000 1.969 231 A HA 0.215 4.537 4.320 0.002 0.000 0.218 231 A C 2.455 180.079 177.584 0.067 0.000 1.169 231 A CA 1.854 53.939 52.037 0.080 0.000 0.635 231 A CB -0.856 18.192 19.000 0.081 0.000 0.810 231 A HN 0.991 nan 8.150 nan 0.000 0.445 232 A N -0.001 122.856 122.820 0.062 0.000 1.898 232 A HA -0.019 4.302 4.320 0.002 0.000 0.216 232 A C 2.143 179.754 177.584 0.044 0.000 1.181 232 A CA 1.422 53.492 52.037 0.056 0.000 0.620 232 A CB -0.604 18.433 19.000 0.061 0.000 0.819 232 A HN 0.472 nan 8.150 nan 0.000 0.442 233 L N -0.552 120.701 121.223 0.050 0.000 2.012 233 L HA -0.212 4.130 4.340 0.002 0.000 0.210 233 L C 2.506 179.347 176.870 -0.048 0.000 1.073 233 L CA 1.464 56.326 54.840 0.036 0.000 0.748 233 L CB -0.698 41.398 42.059 0.061 0.000 0.891 233 L HN 0.363 nan 8.230 nan 0.000 0.431 234 I N -0.110 120.441 120.570 -0.032 0.000 2.151 234 I HA -0.341 3.830 4.170 0.002 0.000 0.243 234 I C 2.466 178.497 176.117 -0.143 0.000 1.080 234 I CA 1.537 62.789 61.300 -0.080 0.000 1.339 234 I CB -0.336 37.694 38.000 0.049 0.000 1.039 234 I HN 0.213 nan 8.210 nan 0.000 0.409 235 L N 0.399 121.596 121.223 -0.043 0.000 2.191 235 L HA -0.189 4.152 4.340 0.002 0.000 0.212 235 L C 2.749 179.573 176.870 -0.075 0.000 1.103 235 L CA 1.520 56.340 54.840 -0.034 0.000 0.769 235 L CB -0.609 41.471 42.059 0.035 0.000 0.908 235 L HN 0.405 nan 8.230 nan 0.000 0.438 236 S N -0.414 115.245 115.700 -0.068 0.000 2.428 236 S HA -0.219 4.252 4.470 0.002 0.000 0.230 236 S C 1.985 176.532 174.600 -0.088 0.000 1.014 236 S CA 1.073 59.262 58.200 -0.018 0.000 0.957 236 S CB -0.118 63.119 63.200 0.062 0.000 0.784 236 S HN 0.415 nan 8.310 nan 0.000 0.499 237 K N 0.401 120.559 120.400 -0.404 0.000 2.211 237 K HA 0.031 4.352 4.320 0.002 0.000 0.201 237 K C 0.065 176.138 176.600 -0.878 0.000 1.052 237 K CA 0.667 56.426 56.287 -0.881 0.000 0.973 237 K CB 0.124 31.712 32.500 -1.520 0.000 0.766 237 K HN 0.455 nan 8.250 nan 0.000 0.466 238 H N 0.529 119.291 119.070 -0.513 0.000 2.448 238 H HA 0.163 4.720 4.556 0.002 0.000 0.237 238 H C -2.205 172.920 175.328 -0.338 0.000 1.391 238 H CA -1.775 53.902 56.048 -0.619 0.000 1.477 238 H CB 1.613 30.389 29.762 -1.644 0.000 1.520 238 H HN 0.187 nan 8.280 nan 0.000 0.502 239 P HA -0.123 nan 4.420 nan 0.000 0.221 239 P C 0.785 178.122 177.300 0.060 0.000 1.145 239 P CA 0.916 64.014 63.100 -0.003 0.000 0.795 239 P CB 0.599 32.299 31.700 -0.001 0.000 0.775 240 N N -1.697 117.061 118.700 0.097 0.000 2.336 240 N HA -0.016 4.725 4.740 0.002 0.000 0.189 240 N C 0.173 175.860 175.510 0.296 0.000 1.113 240 N CA 0.169 53.318 53.050 0.164 0.000 0.858 240 N CB -0.133 38.440 38.487 0.144 0.000 0.970 240 N HN 0.169 nan 8.380 nan 0.000 0.471 241 W N 2.541 123.866 121.300 0.042 0.000 2.170 241 W HA 0.096 4.757 4.660 0.002 0.000 0.336 241 W C 1.309 177.831 176.519 0.005 0.000 1.283 241 W CA -0.837 56.512 57.345 0.007 0.000 1.224 241 W CB 0.069 29.526 29.460 -0.006 0.000 1.132 241 W HN -0.128 nan 8.180 nan 0.000 0.571 242 T N 0.059 114.706 114.554 0.156 0.000 2.828 242 T HA 0.041 4.392 4.350 0.002 0.000 0.290 242 T C 1.278 176.031 174.700 0.088 0.000 1.019 242 T CA -0.305 61.843 62.100 0.081 0.000 1.031 242 T CB 0.724 69.598 68.868 0.010 0.000 1.001 242 T HN 0.452 nan 8.240 nan 0.000 0.531 243 N N 0.984 119.722 118.700 0.064 0.000 2.192 243 N HA -0.152 4.589 4.740 0.002 0.000 0.188 243 N C 1.470 176.999 175.510 0.031 0.000 1.013 243 N CA 1.863 54.948 53.050 0.059 0.000 0.863 243 N CB -1.676 36.835 38.487 0.040 0.000 0.990 243 N HN 0.685 nan 8.380 nan 0.000 0.430 244 T N 1.263 115.816 114.554 -0.003 0.000 2.708 244 T HA -0.134 4.217 4.350 0.002 0.000 0.266 244 T C 1.878 176.529 174.700 -0.082 0.000 1.037 244 T CA 1.569 63.646 62.100 -0.038 0.000 1.146 244 T CB -0.285 68.549 68.868 -0.058 0.000 0.865 244 T HN 0.394 nan 8.240 nan 0.000 0.435 245 Q N 0.256 119.974 119.800 -0.138 0.000 2.119 245 Q HA -0.035 4.306 4.340 0.002 0.000 0.201 245 Q C 2.556 178.447 176.000 -0.182 0.000 0.972 245 Q CA 0.933 56.535 55.803 -0.335 0.000 0.847 245 Q CB -0.377 27.934 28.738 -0.711 0.000 0.903 245 Q HN 0.316 nan 8.270 nan 0.000 0.433 246 V N 1.023 120.984 119.914 0.077 0.000 2.295 246 V HA -0.286 3.836 4.120 0.002 0.000 0.246 246 V C 2.375 178.535 176.094 0.109 0.000 1.049 246 V CA 2.038 64.475 62.300 0.227 0.000 1.024 246 V CB -0.566 31.390 31.823 0.220 0.000 0.648 246 V HN 0.336 nan 8.190 nan 0.000 0.447 247 R N -0.243 120.288 120.500 0.052 0.000 2.073 247 R HA -0.179 4.162 4.340 0.002 0.000 0.234 247 R C 2.621 178.925 176.300 0.008 0.000 1.134 247 R CA 1.975 58.094 56.100 0.032 0.000 0.952 247 R CB -0.522 29.790 30.300 0.020 0.000 0.850 247 R HN 0.456 nan 8.270 nan 0.000 0.433 248 S N -0.295 115.384 115.700 -0.035 0.000 2.368 248 S HA -0.149 4.322 4.470 0.002 0.000 0.225 248 S C 1.984 176.561 174.600 -0.040 0.000 1.030 248 S CA 1.735 59.902 58.200 -0.054 0.000 0.999 248 S CB -0.324 62.814 63.200 -0.103 0.000 0.844 248 S HN 0.482 nan 8.310 nan 0.000 0.459 249 S N 0.460 116.138 115.700 -0.038 0.000 2.368 249 S HA -0.003 4.469 4.470 0.002 0.000 0.225 249 S C 1.802 176.440 174.600 0.063 0.000 1.030 249 S CA 1.305 59.521 58.200 0.028 0.000 0.999 249 S CB -0.477 62.814 63.200 0.152 0.000 0.844 249 S HN 0.547 nan 8.310 nan 0.000 0.459 250 L N 0.882 122.148 121.223 0.072 0.000 2.027 250 L HA -0.077 4.264 4.340 0.002 0.000 0.206 250 L C 2.722 179.619 176.870 0.044 0.000 1.074 250 L CA 1.565 56.445 54.840 0.066 0.000 0.745 250 L CB -0.521 41.580 42.059 0.069 0.000 0.898 250 L HN 0.372 nan 8.230 nan 0.000 0.433 251 E N -0.022 120.197 120.200 0.031 0.000 2.072 251 E HA -0.178 4.174 4.350 0.002 0.000 0.191 251 E C 1.709 178.320 176.600 0.018 0.000 0.985 251 E CA 1.045 57.459 56.400 0.022 0.000 0.801 251 E CB -0.088 29.619 29.700 0.013 0.000 0.750 251 E HN 0.465 nan 8.360 nan 0.000 0.452 252 N N 0.223 118.929 118.700 0.010 0.000 2.512 252 N HA -0.071 4.670 4.740 0.002 0.000 0.183 252 N C 1.199 176.717 175.510 0.013 0.000 1.073 252 N CA 1.243 54.296 53.050 0.005 0.000 0.911 252 N CB 0.175 38.655 38.487 -0.012 0.000 0.964 252 N HN 0.210 nan 8.380 nan 0.000 0.447 253 T N -3.189 111.380 114.554 0.024 0.000 3.200 253 T HA 0.119 4.470 4.350 0.002 0.000 0.284 253 T C 0.594 175.310 174.700 0.027 0.000 1.009 253 T CA -0.574 61.542 62.100 0.028 0.000 0.907 253 T CB -0.488 68.403 68.868 0.039 0.000 1.120 253 T HN 0.075 nan 8.240 nan 0.000 0.534 254 T N 0.586 115.156 114.554 0.026 0.000 2.795 254 T HA 0.272 4.623 4.350 0.002 0.000 0.314 254 T C 0.175 174.885 174.700 0.017 0.000 1.069 254 T CA -0.246 61.870 62.100 0.026 0.000 1.071 254 T CB 0.379 69.265 68.868 0.031 0.000 0.988 254 T HN 0.149 nan 8.240 nan 0.000 0.543 255 T N 2.984 117.546 114.554 0.014 0.000 2.723 255 T HA 0.237 4.588 4.350 0.002 0.000 0.297 255 T C 0.419 175.113 174.700 -0.010 0.000 0.925 255 T CA -0.610 61.490 62.100 0.001 0.000 1.030 255 T CB 0.134 69.002 68.868 0.000 0.000 0.905 255 T HN 0.460 nan 8.240 nan 0.000 0.502 256 K N 3.373 123.761 120.400 -0.021 0.000 2.401 256 K HA 0.203 4.525 4.320 0.002 0.000 0.278 256 K C 0.502 177.042 176.600 -0.100 0.000 1.018 256 K CA -0.042 56.221 56.287 -0.039 0.000 0.981 256 K CB 0.718 33.200 32.500 -0.030 0.000 0.933 256 K HN 0.550 nan 8.250 nan 0.000 0.477 257 L N 0.946 122.059 121.223 -0.184 0.000 3.174 257 L HA 0.236 4.577 4.340 0.002 0.000 0.283 257 L C 0.738 177.175 176.870 -0.720 0.000 1.187 257 L CA -0.241 54.347 54.840 -0.420 0.000 1.018 257 L CB 0.992 42.774 42.059 -0.460 0.000 1.433 257 L HN 0.977 nan 8.230 nan 0.000 0.593 258 G N -0.391 108.142 108.800 -0.446 0.000 2.345 258 G HA2 -0.028 3.934 3.960 0.002 0.000 0.285 258 G HA3 -0.028 3.934 3.960 0.002 0.000 0.285 258 G C -1.936 173.028 174.900 0.107 0.000 1.297 258 G CA -0.804 44.153 45.100 -0.239 0.000 0.875 258 G HN -0.096 nan 8.290 nan 0.000 0.506 259 D N -0.316 120.247 120.400 0.272 0.000 2.472 259 D HA 0.352 4.994 4.640 0.002 0.000 0.237 259 D C 2.031 178.564 176.300 0.390 0.000 1.141 259 D CA 1.081 55.267 54.000 0.311 0.000 0.875 259 D CB 1.181 42.194 40.800 0.355 0.000 1.192 259 D HN 0.677 nan 8.370 nan 0.000 0.450 260 S N 2.934 118.786 115.700 0.253 0.000 2.419 260 S HA -0.228 4.244 4.470 0.002 0.000 0.233 260 S C 1.927 176.634 174.600 0.178 0.000 1.016 260 S CA 0.416 58.734 58.200 0.197 0.000 0.974 260 S CB -0.521 62.752 63.200 0.122 0.000 0.786 260 S HN 0.627 nan 8.310 nan 0.000 0.492 261 F N 1.109 121.077 119.950 0.030 0.000 2.269 261 F HA 0.043 4.572 4.527 0.002 0.000 0.301 261 F C 1.563 177.119 175.800 -0.407 0.000 1.082 261 F CA 1.079 58.970 58.000 -0.182 0.000 1.360 261 F CB -0.104 38.755 39.000 -0.235 0.000 1.041 261 F HN 0.203 nan 8.300 nan 0.000 0.512 262 Y N -3.397 117.010 120.300 0.178 0.000 2.524 262 Y HA 0.080 4.632 4.550 0.002 0.000 0.270 262 Y C 0.973 176.683 175.900 -0.317 0.000 1.094 262 Y CA 0.573 58.621 58.100 -0.087 0.000 1.276 262 Y CB -0.116 38.289 38.460 -0.091 0.000 1.130 262 Y HN -0.038 nan 8.280 nan 0.000 0.536 263 Y N -0.965 119.415 120.300 0.133 0.000 2.471 263 Y HA 0.400 4.951 4.550 0.002 0.000 0.249 263 Y C 1.641 177.558 175.900 0.029 0.000 1.116 263 Y CA -0.088 58.054 58.100 0.071 0.000 1.240 263 Y CB 0.589 39.097 38.460 0.080 0.000 1.251 263 Y HN 0.108 nan 8.280 nan 0.000 0.527 264 G N 1.242 110.126 108.800 0.140 0.000 2.583 264 G HA2 -0.443 3.518 3.960 0.002 0.000 0.292 264 G HA3 -0.443 3.518 3.960 0.002 0.000 0.292 264 G C 0.943 175.903 174.900 0.100 0.000 1.203 264 G CA 0.872 46.015 45.100 0.071 0.000 0.987 264 G HN 0.252 nan 8.290 nan 0.000 0.554 265 K N 1.821 122.262 120.400 0.069 0.000 2.432 265 K HA 0.463 4.785 4.320 0.002 0.000 0.196 265 K C 1.290 177.929 176.600 0.064 0.000 1.038 265 K CA 1.793 58.115 56.287 0.058 0.000 0.986 265 K CB -0.150 32.373 32.500 0.038 0.000 0.782 265 K HN 1.965 nan 8.250 nan 0.000 0.485 266 G N -0.103 108.753 108.800 0.093 0.000 2.331 266 G HA2 -0.110 3.851 3.960 0.002 0.000 0.479 266 G HA3 -0.110 3.851 3.960 0.002 0.000 0.479 266 G C -1.932 173.016 174.900 0.079 0.000 1.262 266 G CA -0.731 44.419 45.100 0.083 0.000 1.029 266 G HN 0.075 nan 8.290 nan 0.000 0.487 267 L N 1.424 122.683 121.223 0.060 0.000 2.331 267 L HA 0.707 5.048 4.340 0.002 0.000 0.278 267 L C 1.187 178.080 176.870 0.039 0.000 1.106 267 L CA -0.686 54.185 54.840 0.051 0.000 0.824 267 L CB 0.532 42.616 42.059 0.043 0.000 1.142 267 L HN 0.847 nan 8.230 nan 0.000 0.443 268 I N 1.913 122.507 120.570 0.040 0.000 2.836 268 I HA 0.277 4.448 4.170 0.002 0.000 0.285 268 I C -0.130 176.010 176.117 0.037 0.000 1.174 268 I CA 0.016 61.341 61.300 0.042 0.000 1.405 268 I CB 0.387 38.418 38.000 0.052 0.000 1.385 268 I HN 0.747 nan 8.210 nan 0.000 0.594 269 N N 4.692 123.415 118.700 0.038 0.000 2.549 269 N HA 0.169 4.910 4.740 0.002 0.000 0.281 269 N C -0.132 175.400 175.510 0.037 0.000 1.084 269 N CA -0.629 52.441 53.050 0.033 0.000 0.862 269 N CB 1.966 40.469 38.487 0.028 0.000 1.333 269 N HN 0.663 nan 8.380 nan 0.000 0.523 270 V N 3.713 123.647 119.914 0.033 0.000 2.667 270 V HA -0.112 4.009 4.120 0.002 0.000 0.252 270 V C 2.192 178.300 176.094 0.023 0.000 1.065 270 V CA 1.985 64.305 62.300 0.033 0.000 1.083 270 V CB -0.285 31.556 31.823 0.029 0.000 0.692 270 V HN 0.786 nan 8.190 nan 0.000 0.468 271 Q N -0.205 119.604 119.800 0.014 0.000 2.061 271 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 271 Q C 2.178 178.195 176.000 0.027 0.000 0.984 271 Q CA 2.216 58.026 55.803 0.012 0.000 0.846 271 Q CB -0.303 28.440 28.738 0.009 0.000 0.902 271 Q HN 0.704 nan 8.270 nan 0.000 0.421 272 A N 0.412 123.252 122.820 0.035 0.000 1.929 272 A HA 0.009 4.330 4.320 0.002 0.000 0.216 272 A C 2.230 179.854 177.584 0.068 0.000 1.176 272 A CA 1.347 53.411 52.037 0.045 0.000 0.628 272 A CB -0.775 18.248 19.000 0.038 0.000 0.816 272 A HN 0.535 nan 8.150 nan 0.000 0.444 273 A N -0.116 122.748 122.820 0.073 0.000 1.933 273 A HA 0.204 4.525 4.320 0.002 0.000 0.218 273 A C 2.362 180.040 177.584 0.157 0.000 1.175 273 A CA 1.811 53.916 52.037 0.113 0.000 0.628 273 A CB -0.778 18.285 19.000 0.104 0.000 0.814 273 A HN 1.018 nan 8.150 nan 0.000 0.444 274 A N -1.760 121.113 122.820 0.088 0.000 2.119 274 A HA 0.216 4.537 4.320 0.002 0.000 0.217 274 A C 0.922 178.587 177.584 0.136 0.000 1.153 274 A CA 0.971 53.037 52.037 0.049 0.000 0.692 274 A CB -0.323 18.623 19.000 -0.091 0.000 0.799 274 A HN 0.657 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.879 119.800 0.132 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.893 55.803 0.150 0.000 1.022 275 Q CB 0.000 28.870 28.738 0.220 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481