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 1y33_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 0.000 177.553 177.584 -0.052 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 Q N 0.983 120.754 119.800 -0.047 0.000 2.299 2 Q HA 0.679 5.019 4.340 0.001 0.000 0.246 2 Q C -0.529 175.437 176.000 -0.057 0.000 0.935 2 Q CA -0.144 55.622 55.803 -0.062 0.000 0.887 2 Q CB 0.826 29.539 28.738 -0.042 0.000 1.223 2 Q HN 0.746 nan 8.270 nan 0.000 0.439 3 S N 1.693 117.348 115.700 -0.076 0.000 2.503 3 S HA 0.476 4.946 4.470 0.001 0.000 0.301 3 S C -1.065 173.518 174.600 -0.029 0.000 1.087 3 S CA -0.799 57.371 58.200 -0.050 0.000 1.042 3 S CB 1.883 65.043 63.200 -0.066 0.000 1.043 3 S HN 0.498 nan 8.310 nan 0.000 0.489 4 V N 4.153 124.068 119.914 0.002 0.000 2.318 4 V HA 0.313 4.434 4.120 0.001 0.000 0.271 4 V C -2.246 173.869 176.094 0.034 0.000 1.030 4 V CA -1.868 60.444 62.300 0.021 0.000 0.844 4 V CB 0.501 32.349 31.823 0.041 0.000 1.015 4 V HN 0.667 nan 8.190 nan 0.000 0.460 5 P HA 0.021 nan 4.420 nan 0.000 0.267 5 P C 0.558 177.881 177.300 0.038 0.000 1.200 5 P CA -0.096 63.025 63.100 0.035 0.000 0.772 5 P CB 0.301 31.994 31.700 -0.012 0.000 0.855 6 Y N 0.890 121.229 120.300 0.065 0.000 2.256 6 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 6 Y C 2.098 178.038 175.900 0.067 0.000 1.155 6 Y CA 1.694 59.827 58.100 0.054 0.000 1.203 6 Y CB -1.563 36.922 38.460 0.041 0.000 0.980 6 Y HN 0.360 nan 8.280 nan 0.000 0.530 7 G N 0.732 109.093 108.800 -0.732 0.000 2.422 7 G HA2 -0.170 3.790 3.960 0.001 0.000 0.218 7 G HA3 -0.170 3.790 3.960 0.001 0.000 0.218 7 G C 1.592 176.465 174.900 -0.047 0.000 1.140 7 G CA 1.210 45.994 45.100 -0.527 0.000 0.775 7 G HN 0.402 nan 8.290 nan 0.000 0.545 8 V N 1.264 121.206 119.914 0.047 0.000 2.343 8 V HA -0.183 3.937 4.120 0.001 0.000 0.247 8 V C 3.092 179.203 176.094 0.027 0.000 1.051 8 V CA 2.228 64.573 62.300 0.074 0.000 1.036 8 V CB -0.503 31.348 31.823 0.047 0.000 0.654 8 V HN 0.360 nan 8.190 nan 0.000 0.451 9 S N -0.743 114.974 115.700 0.028 0.000 2.383 9 S HA -0.278 4.192 4.470 0.001 0.000 0.227 9 S C 1.981 176.598 174.600 0.028 0.000 1.026 9 S CA 1.674 59.890 58.200 0.026 0.000 0.981 9 S CB -0.324 62.910 63.200 0.056 0.000 0.818 9 S HN 0.691 nan 8.310 nan 0.000 0.472 10 Q N 1.051 120.880 119.800 0.047 0.000 2.124 10 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 10 Q C 1.911 177.919 176.000 0.013 0.000 0.977 10 Q CA 1.352 57.187 55.803 0.053 0.000 0.850 10 Q CB -0.293 28.505 28.738 0.100 0.000 0.901 10 Q HN 0.801 nan 8.270 nan 0.000 0.429 11 I N -2.739 117.830 120.570 -0.001 0.000 3.564 11 I HA 0.098 4.268 4.170 0.001 0.000 0.294 11 I C -0.249 175.856 176.117 -0.020 0.000 1.289 11 I CA 0.225 61.524 61.300 -0.002 0.000 1.325 11 I CB 0.014 38.029 38.000 0.025 0.000 1.039 11 I HN 0.053 nan 8.210 nan 0.000 0.474 12 K N 0.236 120.616 120.400 -0.033 0.000 3.230 12 K HA -0.229 4.091 4.320 0.001 0.000 0.285 12 K C 1.263 177.798 176.600 -0.108 0.000 1.196 12 K CA 0.452 56.702 56.287 -0.062 0.000 0.838 12 K CB -1.958 30.503 32.500 -0.064 0.000 1.262 12 K HN 0.625 nan 8.250 nan 0.000 0.492 13 A N 0.508 123.246 122.820 -0.136 0.000 1.940 13 A HA -0.109 4.211 4.320 0.001 0.000 0.219 13 A C -0.565 176.667 177.584 -0.587 0.000 1.176 13 A CA 1.515 53.372 52.037 -0.300 0.000 0.631 13 A CB -0.724 18.125 19.000 -0.253 0.000 0.814 13 A HN 0.288 nan 8.150 nan 0.000 0.446 14 P HA -0.112 nan 4.420 nan 0.000 0.219 14 P C 1.626 178.836 177.300 -0.150 0.000 1.146 14 P CA 1.625 64.561 63.100 -0.273 0.000 0.808 14 P CB -0.047 31.609 31.700 -0.072 0.000 0.779 15 A N -0.640 122.107 122.820 -0.122 0.000 1.933 15 A HA -0.155 4.166 4.320 0.001 0.000 0.218 15 A C 2.083 179.650 177.584 -0.029 0.000 1.175 15 A CA 1.272 53.275 52.037 -0.056 0.000 0.628 15 A CB -1.439 17.532 19.000 -0.049 0.000 0.814 15 A HN 0.081 nan 8.150 nan 0.000 0.444 16 L N -0.855 120.331 121.223 -0.062 0.000 2.072 16 L HA -0.144 4.196 4.340 0.001 0.000 0.205 16 L C 2.356 179.308 176.870 0.137 0.000 1.079 16 L CA 2.038 56.907 54.840 0.048 0.000 0.752 16 L CB -1.720 40.365 42.059 0.044 0.000 0.906 16 L HN 0.605 nan 8.230 nan 0.000 0.436 17 H N -0.530 118.558 119.070 0.030 0.000 2.352 17 H HA -0.146 4.410 4.556 0.000 0.000 0.299 17 H C 2.436 177.748 175.328 -0.026 0.000 1.097 17 H CA 1.419 57.466 56.048 -0.001 0.000 1.311 17 H CB 0.160 29.919 29.762 -0.005 0.000 1.377 17 H HN 0.412 nan 8.280 nan 0.000 0.504 18 S N 0.870 116.631 115.700 0.102 0.000 2.423 18 S HA -0.178 4.292 4.470 0.001 0.000 0.231 18 S C 1.845 176.447 174.600 0.003 0.000 1.014 18 S CA 0.975 59.197 58.200 0.037 0.000 0.965 18 S CB -0.131 63.084 63.200 0.024 0.000 0.785 18 S HN 0.477 nan 8.310 nan 0.000 0.495 19 Q N 0.707 120.519 119.800 0.021 0.000 2.436 19 Q HA 0.237 4.577 4.340 0.001 0.000 0.209 19 Q C 1.312 177.195 176.000 -0.196 0.000 0.965 19 Q CA 0.454 56.259 55.803 0.002 0.000 0.910 19 Q CB -0.137 28.691 28.738 0.151 0.000 0.980 19 Q HN 0.846 nan 8.270 nan 0.000 0.491 20 G N -0.329 108.337 108.800 -0.222 0.000 2.148 20 G HA2 -0.225 3.735 3.960 0.001 0.000 0.203 20 G HA3 -0.225 3.735 3.960 0.001 0.000 0.203 20 G C -0.709 173.856 174.900 -0.559 0.000 0.993 20 G CA -0.557 44.304 45.100 -0.398 0.000 0.661 20 G HN 0.214 nan 8.290 nan 0.000 0.518 21 Y N 0.698 121.002 120.300 0.005 0.000 2.341 21 Y HA 0.589 5.139 4.550 0.000 0.000 0.338 21 Y C 1.135 177.075 175.900 0.065 0.000 0.965 21 Y CA -0.185 57.914 58.100 -0.002 0.000 1.108 21 Y CB 2.326 40.760 38.460 -0.044 0.000 1.180 21 Y HN 0.295 nan 8.280 nan 0.000 0.458 22 T N -1.988 112.663 114.554 0.161 0.000 3.403 22 T HA 0.391 4.741 4.350 0.001 0.000 0.308 22 T C 1.002 175.745 174.700 0.071 0.000 0.952 22 T CA 0.015 62.167 62.100 0.085 0.000 0.970 22 T CB -0.046 68.781 68.868 -0.068 0.000 1.189 22 T HN 1.080 nan 8.240 nan 0.000 0.528 23 G N 1.350 110.209 108.800 0.098 0.000 2.132 23 G HA2 -0.255 3.706 3.960 0.001 0.000 0.234 23 G HA3 -0.255 3.706 3.960 0.001 0.000 0.234 23 G C 0.158 175.093 174.900 0.057 0.000 0.989 23 G CA 0.032 45.174 45.100 0.071 0.000 0.676 23 G HN 0.891 nan 8.290 nan 0.000 0.522 24 S N 0.626 116.359 115.700 0.055 0.000 2.563 24 S HA 0.344 4.814 4.470 0.001 0.000 0.294 24 S C 1.547 176.175 174.600 0.047 0.000 1.279 24 S CA 1.013 59.237 58.200 0.039 0.000 1.069 24 S CB 0.041 63.260 63.200 0.030 0.000 0.828 24 S HN 0.822 nan 8.310 nan 0.000 0.497 25 N N 0.745 119.473 118.700 0.047 0.000 2.909 25 N HA -0.154 4.586 4.740 0.001 0.000 0.242 25 N C -0.622 174.928 175.510 0.068 0.000 0.975 25 N CA 0.966 54.049 53.050 0.055 0.000 0.921 25 N CB -1.546 36.965 38.487 0.041 0.000 1.112 25 N HN 0.362 nan 8.380 nan 0.000 0.581 26 V N 1.649 121.607 119.914 0.073 0.000 2.465 26 V HA 0.209 4.329 4.120 0.001 0.000 0.279 26 V C 0.741 176.910 176.094 0.124 0.000 1.045 26 V CA -0.382 61.967 62.300 0.081 0.000 0.938 26 V CB 1.805 33.669 31.823 0.069 0.000 0.986 26 V HN -0.024 nan 8.190 nan 0.000 0.467 27 K N 3.904 124.381 120.400 0.129 0.000 2.253 27 K HA 0.593 4.913 4.320 0.001 0.000 0.277 27 K C -1.121 175.586 176.600 0.178 0.000 1.053 27 K CA -0.420 55.992 56.287 0.209 0.000 0.892 27 K CB 1.709 34.247 32.500 0.063 0.000 1.102 27 K HN 0.465 nan 8.250 nan 0.000 0.469 28 V N 2.432 122.510 119.914 0.274 0.000 2.409 28 V HA 0.375 4.495 4.120 0.001 0.000 0.291 28 V C -0.228 176.038 176.094 0.286 0.000 1.020 28 V CA -1.046 61.379 62.300 0.209 0.000 0.848 28 V CB 1.480 33.389 31.823 0.144 0.000 0.990 28 V HN 0.840 nan 8.190 nan 0.000 0.430 29 A N 4.808 127.763 122.820 0.225 0.000 2.269 29 A HA 0.684 5.004 4.320 0.001 0.000 0.302 29 A C -0.311 177.368 177.584 0.159 0.000 1.266 29 A CA -0.380 51.805 52.037 0.246 0.000 0.894 29 A CB 0.742 19.889 19.000 0.244 0.000 1.147 29 A HN 0.696 nan 8.150 nan 0.000 0.537 30 V N 5.467 125.462 119.914 0.135 0.000 2.339 30 V HA 0.164 4.284 4.120 0.001 0.000 0.261 30 V C 0.051 176.183 176.094 0.064 0.000 1.058 30 V CA 0.094 62.444 62.300 0.082 0.000 0.897 30 V CB 0.202 32.059 31.823 0.056 0.000 1.052 30 V HN 0.712 nan 8.190 nan 0.000 0.480 31 I N 5.375 125.985 120.570 0.067 0.000 2.291 31 I HA 0.459 4.629 4.170 0.001 0.000 0.290 31 I C 0.177 176.326 176.117 0.053 0.000 1.050 31 I CA 0.463 61.793 61.300 0.051 0.000 1.245 31 I CB 0.574 38.613 38.000 0.066 0.000 1.405 31 I HN 0.661 nan 8.210 nan 0.000 0.478 32 D N 2.611 123.035 120.400 0.040 0.000 3.805 32 D HA 0.041 4.681 4.640 0.001 0.000 0.358 32 D C 0.267 176.591 176.300 0.041 0.000 1.539 32 D CA -0.117 53.925 54.000 0.071 0.000 0.948 32 D CB 1.127 41.991 40.800 0.107 0.000 1.486 32 D HN 0.312 nan 8.370 nan 0.000 0.594 33 S N 0.040 115.778 115.700 0.063 0.000 2.634 33 S HA 0.516 4.986 4.470 0.001 0.000 0.221 33 S C 0.893 175.486 174.600 -0.012 0.000 0.952 33 S CA 0.972 59.188 58.200 0.026 0.000 0.930 33 S CB 0.001 63.230 63.200 0.048 0.000 0.780 33 S HN 0.979 nan 8.310 nan 0.000 0.498 34 G N 0.581 109.363 108.800 -0.031 0.000 2.525 34 G HA2 0.037 3.997 3.960 0.001 0.000 0.685 34 G HA3 0.037 3.997 3.960 0.001 0.000 0.685 34 G C -1.196 173.698 174.900 -0.009 0.000 1.290 34 G CA -0.632 44.432 45.100 -0.061 0.000 0.915 34 G HN 0.552 nan 8.290 nan 0.000 0.548 35 I N 0.210 120.791 120.570 0.019 0.000 2.534 35 I HA 0.274 4.444 4.170 0.001 0.000 0.288 35 I C -0.949 175.221 176.117 0.089 0.000 1.077 35 I CA -0.805 60.525 61.300 0.050 0.000 1.051 35 I CB 2.153 40.189 38.000 0.060 0.000 1.234 35 I HN 0.561 nan 8.210 nan 0.000 0.425 36 D N 4.057 124.496 120.400 0.065 0.000 2.348 36 D HA 0.032 4.672 4.640 0.001 0.000 0.259 36 D C 1.242 177.591 176.300 0.081 0.000 1.296 36 D CA 0.161 54.209 54.000 0.079 0.000 0.931 36 D CB 0.955 41.799 40.800 0.073 0.000 1.067 36 D HN 0.581 nan 8.370 nan 0.000 0.503 37 S N 1.548 117.297 115.700 0.081 0.000 2.515 37 S HA -0.092 4.378 4.470 0.001 0.000 0.231 37 S C 1.717 176.312 174.600 -0.008 0.000 0.987 37 S CA 0.146 58.350 58.200 0.005 0.000 0.936 37 S CB 0.095 63.227 63.200 -0.113 0.000 0.766 37 S HN 0.261 nan 8.310 nan 0.000 0.528 38 S N 0.702 116.410 115.700 0.013 0.000 2.561 38 S HA 0.052 4.522 4.470 0.001 0.000 0.225 38 S C 0.633 175.232 174.600 -0.002 0.000 0.977 38 S CA -0.155 58.039 58.200 -0.009 0.000 0.926 38 S CB -0.461 62.728 63.200 -0.018 0.000 0.769 38 S HN 0.672 nan 8.310 nan 0.000 0.533 39 H N 3.327 122.366 119.070 -0.052 0.000 2.886 39 H HA 0.071 4.627 4.556 0.000 0.000 0.329 39 H C -1.792 173.508 175.328 -0.047 0.000 1.044 39 H CA -1.273 54.735 56.048 -0.066 0.000 1.456 39 H CB 1.251 30.959 29.762 -0.090 0.000 1.464 39 H HN 0.071 nan 8.280 nan 0.000 0.573 40 P HA -0.073 nan 4.420 nan 0.000 0.230 40 P C 0.529 177.944 177.300 0.191 0.000 1.158 40 P CA 0.776 63.925 63.100 0.082 0.000 0.769 40 P CB 0.506 32.211 31.700 0.009 0.000 0.807 41 D N -0.665 119.993 120.400 0.431 0.000 2.388 41 D HA 0.212 4.852 4.640 0.001 0.000 0.221 41 D C 0.104 176.434 176.300 0.049 0.000 1.133 41 D CA 0.074 54.207 54.000 0.222 0.000 0.831 41 D CB -0.146 40.837 40.800 0.304 0.000 0.962 41 D HN 0.117 nan 8.370 nan 0.000 0.502 42 L N 0.294 121.546 121.223 0.048 0.000 2.388 42 L HA 0.483 4.823 4.340 0.001 0.000 0.264 42 L C -0.304 176.552 176.870 -0.023 0.000 0.998 42 L CA -1.006 53.816 54.840 -0.029 0.000 0.817 42 L CB 2.618 44.636 42.059 -0.067 0.000 1.338 42 L HN -0.320 nan 8.230 nan 0.000 0.414 43 K N 2.019 122.389 120.400 -0.051 0.000 2.450 43 K HA 0.574 4.894 4.320 0.001 0.000 0.257 43 K C -1.622 174.915 176.600 -0.105 0.000 0.953 43 K CA -0.491 55.752 56.287 -0.073 0.000 0.844 43 K CB 1.857 34.316 32.500 -0.068 0.000 1.103 43 K HN 0.360 nan 8.250 nan 0.000 0.429 44 V N 3.909 123.743 119.914 -0.134 0.000 2.407 44 V HA 0.287 4.407 4.120 0.001 0.000 0.278 44 V C 0.872 176.811 176.094 -0.259 0.000 1.037 44 V CA -0.225 61.974 62.300 -0.167 0.000 0.900 44 V CB 1.156 32.916 31.823 -0.106 0.000 0.983 44 V HN 0.992 nan 8.190 nan 0.000 0.459 45 A N 3.597 126.192 122.820 -0.376 0.000 2.081 45 A HA 0.677 4.997 4.320 0.001 0.000 0.214 45 A C 1.052 178.433 177.584 -0.337 0.000 1.158 45 A CA 0.958 52.746 52.037 -0.414 0.000 0.724 45 A CB 0.028 18.670 19.000 -0.597 0.000 0.826 45 A HN 1.275 nan 8.150 nan 0.000 0.463 46 G N -3.598 105.030 108.800 -0.287 0.000 2.325 46 G HA2 0.595 4.556 3.960 0.001 0.000 0.295 46 G HA3 0.595 4.556 3.960 0.001 0.000 0.295 46 G C -0.279 174.930 174.900 0.516 0.000 1.274 46 G CA 0.101 45.349 45.100 0.246 0.000 0.857 46 G HN 1.685 nan 8.290 nan 0.000 0.499 47 G N -1.992 107.118 108.800 0.516 0.000 2.356 47 G HA2 0.727 4.687 3.960 0.001 0.000 0.288 47 G HA3 0.727 4.687 3.960 0.001 0.000 0.288 47 G C -0.860 173.759 174.900 -0.469 0.000 1.302 47 G CA 1.027 46.068 45.100 -0.098 0.000 0.887 47 G HN 2.564 nan 8.290 nan 0.000 0.521 48 A N -1.261 121.058 122.820 -0.836 0.000 2.599 48 A HA 0.931 5.251 4.320 0.001 0.000 0.294 48 A C -0.524 176.693 177.584 -0.612 0.000 1.055 48 A CA 0.591 52.189 52.037 -0.731 0.000 0.683 48 A CB 1.273 19.647 19.000 -1.044 0.000 1.278 48 A HN 2.189 nan 8.150 nan 0.000 0.412 49 S N 1.015 116.451 115.700 -0.439 0.000 2.451 49 S HA 0.571 5.042 4.470 0.001 0.000 0.301 49 S C 0.435 174.852 174.600 -0.305 0.000 1.116 49 S CA -0.613 57.370 58.200 -0.361 0.000 1.093 49 S CB 0.465 63.471 63.200 -0.324 0.000 1.017 49 S HN 0.539 nan 8.310 nan 0.000 0.482 50 M N 3.945 123.373 119.600 -0.287 0.000 2.371 50 M HA 0.249 4.729 4.480 0.001 0.000 0.246 50 M C -0.225 175.737 176.300 -0.563 0.000 1.103 50 M CA 0.215 55.349 55.300 -0.277 0.000 1.010 50 M CB -0.221 32.310 32.600 -0.115 0.000 1.457 50 M HN 0.331 nan 8.290 nan 0.000 0.486 51 V N 2.989 122.535 119.914 -0.613 0.000 2.368 51 V HA 0.129 4.250 4.120 0.001 0.000 0.266 51 V C -1.410 174.280 176.094 -0.673 0.000 1.045 51 V CA -0.868 60.856 62.300 -0.961 0.000 0.899 51 V CB 0.809 32.257 31.823 -0.625 0.000 1.006 51 V HN 0.128 nan 8.190 nan 0.000 0.470 52 P HA -0.143 nan 4.420 nan 0.000 0.216 52 P C 1.402 178.562 177.300 -0.233 0.000 1.153 52 P CA 1.577 64.471 63.100 -0.344 0.000 0.858 52 P CB 0.176 31.743 31.700 -0.223 0.000 0.789 53 S N -2.346 113.219 115.700 -0.224 0.000 2.577 53 S HA 0.147 4.618 4.470 0.001 0.000 0.219 53 S C 0.370 174.890 174.600 -0.134 0.000 0.962 53 S CA -0.233 57.887 58.200 -0.134 0.000 0.921 53 S CB -0.535 62.618 63.200 -0.078 0.000 0.789 53 S HN 0.150 nan 8.310 nan 0.000 0.497 54 E N 1.659 121.747 120.200 -0.186 0.000 2.914 54 E HA 0.169 4.519 4.350 0.001 0.000 0.246 54 E C 0.024 176.512 176.600 -0.187 0.000 1.146 54 E CA -0.167 56.138 56.400 -0.159 0.000 0.803 54 E CB 1.019 30.632 29.700 -0.146 0.000 1.409 54 E HN 0.471 nan 8.360 nan 0.000 0.392 55 T N -1.378 113.081 114.554 -0.157 0.000 3.100 55 T HA -0.007 4.344 4.350 0.001 0.000 0.253 55 T C 0.729 175.318 174.700 -0.185 0.000 1.118 55 T CA -0.107 61.891 62.100 -0.169 0.000 1.058 55 T CB -0.033 68.762 68.868 -0.122 0.000 0.953 55 T HN 0.037 nan 8.240 nan 0.000 0.515 56 N N 2.811 121.409 118.700 -0.171 0.000 2.485 56 N HA 0.291 5.032 4.740 0.001 0.000 0.243 56 N C -1.905 173.419 175.510 -0.310 0.000 0.987 56 N CA -2.610 50.323 53.050 -0.195 0.000 0.940 56 N CB 1.986 40.427 38.487 -0.078 0.000 1.122 56 N HN 0.034 nan 8.380 nan 0.000 0.509 57 P HA 0.021 nan 4.420 nan 0.000 0.237 57 P C 0.199 177.166 177.300 -0.554 0.000 1.178 57 P CA 0.632 63.347 63.100 -0.641 0.000 0.766 57 P CB 0.003 31.168 31.700 -0.893 0.000 0.876 58 F N -0.599 119.312 119.950 -0.066 0.000 2.693 58 F HA 0.327 4.855 4.527 0.001 0.000 0.303 58 F C 1.058 176.835 175.800 -0.038 0.000 1.097 58 F CA -0.456 57.514 58.000 -0.050 0.000 1.330 58 F CB -0.457 38.515 39.000 -0.046 0.000 1.067 58 F HN -0.089 nan 8.300 nan 0.000 0.565 59 Q N 1.344 121.170 119.800 0.044 0.000 2.341 59 Q HA 0.283 4.624 4.340 0.001 0.000 0.268 59 Q C -1.471 174.526 176.000 -0.006 0.000 1.013 59 Q CA -0.343 55.475 55.803 0.024 0.000 0.798 59 Q CB 1.238 29.978 28.738 0.004 0.000 1.253 59 Q HN 0.051 nan 8.270 nan 0.000 0.457 60 D N 3.070 123.478 120.400 0.013 0.000 2.477 60 D HA 0.244 4.885 4.640 0.001 0.000 0.239 60 D C -0.411 175.896 176.300 0.013 0.000 1.102 60 D CA -0.250 53.756 54.000 0.009 0.000 0.901 60 D CB 0.532 41.347 40.800 0.024 0.000 1.026 60 D HN 0.542 nan 8.370 nan 0.000 0.515 61 N N 2.723 121.424 118.700 0.002 0.000 2.461 61 N HA -0.077 4.663 4.740 0.001 0.000 0.188 61 N C 1.014 176.530 175.510 0.009 0.000 1.134 61 N CA 0.049 53.102 53.050 0.005 0.000 0.878 61 N CB 0.277 38.762 38.487 -0.003 0.000 0.972 61 N HN 0.507 nan 8.380 nan 0.000 0.456 62 N N 0.435 119.143 118.700 0.012 0.000 2.428 62 N HA -0.046 4.694 4.740 0.001 0.000 0.181 62 N C 0.096 175.620 175.510 0.023 0.000 1.028 62 N CA 0.801 53.858 53.050 0.012 0.000 0.877 62 N CB 0.501 38.993 38.487 0.009 0.000 1.064 62 N HN -0.109 nan 8.380 nan 0.000 0.434 63 S N -1.696 114.029 115.700 0.041 0.000 1.613 63 S HA -0.154 4.316 4.470 0.001 0.000 0.248 63 S C 0.906 175.538 174.600 0.055 0.000 0.964 63 S CA 0.612 58.844 58.200 0.055 0.000 1.207 63 S CB -1.709 61.533 63.200 0.070 0.000 1.440 63 S HN 0.649 nan 8.310 nan 0.000 0.529 64 H N 1.181 120.209 119.070 -0.069 0.000 2.326 64 H HA -0.021 4.536 4.556 0.001 0.000 0.301 64 H C 2.285 177.607 175.328 -0.011 0.000 1.081 64 H CA 2.260 58.251 56.048 -0.094 0.000 1.334 64 H CB -0.718 28.966 29.762 -0.131 0.000 1.385 64 H HN 0.485 nan 8.280 nan 0.000 0.504 65 G N -0.466 108.375 108.800 0.068 0.000 2.422 65 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 65 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 65 G C 1.759 176.643 174.900 -0.026 0.000 1.146 65 G CA 1.231 46.341 45.100 0.017 0.000 0.769 65 G HN 0.419 nan 8.290 nan 0.000 0.547 66 T N -0.427 114.124 114.554 -0.005 0.000 2.788 66 T HA -0.105 4.245 4.350 0.001 0.000 0.268 66 T C 2.007 176.678 174.700 -0.049 0.000 1.044 66 T CA 1.201 63.288 62.100 -0.023 0.000 1.139 66 T CB -0.320 68.552 68.868 0.006 0.000 0.867 66 T HN 0.408 nan 8.240 nan 0.000 0.454 67 H N 0.658 119.663 119.070 -0.109 0.000 2.326 67 H HA 0.006 4.563 4.556 0.001 0.000 0.301 67 H C 2.295 177.542 175.328 -0.135 0.000 1.081 67 H CA 1.317 57.311 56.048 -0.090 0.000 1.334 67 H CB -0.337 29.400 29.762 -0.043 0.000 1.385 67 H HN 0.139 nan 8.280 nan 0.000 0.504 68 V N 1.488 121.366 119.914 -0.060 0.000 2.282 68 V HA -0.307 3.814 4.120 0.001 0.000 0.249 68 V C 3.051 179.088 176.094 -0.095 0.000 1.057 68 V CA 1.823 64.066 62.300 -0.096 0.000 1.032 68 V CB -1.242 30.488 31.823 -0.156 0.000 0.645 68 V HN 0.574 nan 8.190 nan 0.000 0.447 69 A N 0.367 123.135 122.820 -0.086 0.000 1.933 69 A HA -0.094 4.227 4.320 0.001 0.000 0.218 69 A C 2.415 179.930 177.584 -0.115 0.000 1.175 69 A CA 1.894 53.886 52.037 -0.076 0.000 0.628 69 A CB -1.200 17.766 19.000 -0.056 0.000 0.814 69 A HN 0.554 nan 8.150 nan 0.000 0.444 70 G N -1.300 107.398 108.800 -0.171 0.000 2.432 70 G HA2 -0.129 3.832 3.960 0.001 0.000 0.219 70 G HA3 -0.129 3.832 3.960 0.001 0.000 0.219 70 G C 1.512 176.298 174.900 -0.190 0.000 1.135 70 G CA 1.607 46.589 45.100 -0.197 0.000 0.767 70 G HN 0.438 nan 8.290 nan 0.000 0.550 71 T N 0.732 115.151 114.554 -0.224 0.000 2.812 71 T HA -0.069 4.282 4.350 0.001 0.000 0.264 71 T C 2.608 177.180 174.700 -0.214 0.000 1.042 71 T CA 1.084 63.022 62.100 -0.270 0.000 1.140 71 T CB -0.155 68.513 68.868 -0.334 0.000 0.870 71 T HN 0.083 nan 8.240 nan 0.000 0.445 72 V N 1.082 120.912 119.914 -0.140 0.000 2.255 72 V HA -0.024 4.096 4.120 0.001 0.000 0.247 72 V C 2.001 178.062 176.094 -0.054 0.000 1.051 72 V CA 1.793 64.047 62.300 -0.076 0.000 1.018 72 V CB -0.603 31.201 31.823 -0.031 0.000 0.641 72 V HN 0.568 nan 8.190 nan 0.000 0.445 73 A N -1.501 121.280 122.820 -0.065 0.000 2.504 73 A HA 0.701 5.021 4.320 0.001 0.000 0.263 73 A C 0.553 178.099 177.584 -0.063 0.000 0.885 73 A CA 0.322 52.331 52.037 -0.048 0.000 1.086 73 A CB -0.277 18.706 19.000 -0.029 0.000 1.203 73 A HN 0.542 nan 8.150 nan 0.000 0.496 74 A N 0.500 123.273 122.820 -0.079 0.000 2.561 74 A HA 0.467 4.788 4.320 0.001 0.000 0.234 74 A C 0.428 177.982 177.584 -0.051 0.000 1.055 74 A CA 0.272 52.266 52.037 -0.070 0.000 0.756 74 A CB -0.170 18.792 19.000 -0.064 0.000 0.986 74 A HN 0.640 nan 8.150 nan 0.000 0.505 75 L N 1.505 122.708 121.223 -0.034 0.000 2.467 75 L HA 0.079 4.419 4.340 0.001 0.000 0.270 75 L C 0.821 177.663 176.870 -0.045 0.000 1.205 75 L CA -0.350 54.467 54.840 -0.038 0.000 0.828 75 L CB 0.224 42.272 42.059 -0.018 0.000 1.101 75 L HN 0.819 nan 8.230 nan 0.000 0.479 76 N N 2.465 121.123 118.700 -0.070 0.000 2.415 76 N HA 0.205 4.945 4.740 0.001 0.000 0.246 76 N C -0.914 174.564 175.510 -0.053 0.000 1.078 76 N CA -0.194 52.808 53.050 -0.080 0.000 0.942 76 N CB 0.007 38.417 38.487 -0.129 0.000 1.140 76 N HN 0.735 nan 8.380 nan 0.000 0.501 77 N N -0.299 118.379 118.700 -0.036 0.000 3.575 77 N HA 0.161 4.901 4.740 0.001 0.000 0.343 77 N C -0.702 174.796 175.510 -0.020 0.000 1.574 77 N CA -0.444 52.591 53.050 -0.024 0.000 0.832 77 N CB -0.231 38.249 38.487 -0.011 0.000 2.151 77 N HN 0.090 nan 8.380 nan 0.000 0.552 78 S N -1.171 114.521 115.700 -0.014 0.000 2.583 78 S HA 0.443 4.913 4.470 0.001 0.000 0.239 78 S C 0.457 175.047 174.600 -0.016 0.000 0.966 78 S CA -0.595 57.595 58.200 -0.016 0.000 0.973 78 S CB -1.433 61.758 63.200 -0.014 0.000 0.794 78 S HN 0.624 nan 8.310 nan 0.000 0.463 79 I N -4.052 116.513 120.570 -0.009 0.000 2.934 79 I HA 0.875 5.046 4.170 0.001 0.000 0.306 79 I C 0.719 176.810 176.117 -0.043 0.000 1.110 79 I CA -0.498 60.797 61.300 -0.008 0.000 1.019 79 I CB 1.324 39.356 38.000 0.054 0.000 1.227 79 I HN 0.276 nan 8.210 nan 0.000 0.434 80 G N 2.827 111.519 108.800 -0.179 0.000 2.583 80 G HA2 -0.164 3.796 3.960 0.001 0.000 0.292 80 G HA3 -0.164 3.796 3.960 0.001 0.000 0.292 80 G C 0.002 174.708 174.900 -0.324 0.000 1.203 80 G CA 0.775 45.580 45.100 -0.492 0.000 0.987 80 G HN 1.794 nan 8.290 nan 0.000 0.554 81 V N -1.980 117.841 119.914 -0.154 0.000 3.177 81 V HA 0.897 5.017 4.120 0.001 0.000 0.319 81 V C 0.122 176.194 176.094 -0.035 0.000 1.125 81 V CA -0.412 61.839 62.300 -0.083 0.000 1.029 81 V CB 1.706 33.504 31.823 -0.042 0.000 1.119 81 V HN 1.653 nan 8.190 nan 0.000 0.452 82 L N 1.710 122.915 121.223 -0.030 0.000 2.341 82 L HA 0.928 5.268 4.340 0.001 0.000 0.278 82 L C 0.431 177.289 176.870 -0.019 0.000 1.005 82 L CA 0.295 55.121 54.840 -0.022 0.000 0.818 82 L CB 1.123 43.183 42.059 0.002 0.000 1.259 82 L HN 1.090 nan 8.230 nan 0.000 0.418 83 G N 2.975 111.754 108.800 -0.034 0.000 2.562 83 G HA2 0.423 4.384 3.960 0.001 0.000 0.275 83 G HA3 0.423 4.384 3.960 0.001 0.000 0.275 83 G C 0.701 175.622 174.900 0.034 0.000 1.196 83 G CA -0.235 44.842 45.100 -0.039 0.000 0.908 83 G HN 0.593 nan 8.290 nan 0.000 0.524 84 V N 0.807 120.729 119.914 0.014 0.000 2.343 84 V HA 0.002 4.123 4.120 0.001 0.000 0.247 84 V C 1.969 178.184 176.094 0.202 0.000 1.051 84 V CA 2.274 64.631 62.300 0.095 0.000 1.036 84 V CB -0.511 31.321 31.823 0.016 0.000 0.654 84 V HN 0.842 nan 8.190 nan 0.000 0.451 85 A N 0.307 123.182 122.820 0.091 0.000 2.978 85 A HA 0.532 4.852 4.320 0.001 0.000 0.341 85 A C -1.493 176.094 177.584 0.005 0.000 1.105 85 A CA -0.967 51.117 52.037 0.079 0.000 0.819 85 A CB 0.422 19.462 19.000 0.066 0.000 1.080 85 A HN 0.324 nan 8.150 nan 0.000 0.476 86 P HA -0.039 nan 4.420 nan 0.000 0.230 86 P C 0.808 178.069 177.300 -0.066 0.000 1.158 86 P CA 1.013 64.063 63.100 -0.084 0.000 0.769 86 P CB 0.412 32.018 31.700 -0.156 0.000 0.807 87 S N -0.890 114.782 115.700 -0.048 0.000 2.540 87 S HA 0.338 4.809 4.470 0.001 0.000 0.218 87 S C 1.077 175.676 174.600 -0.002 0.000 0.977 87 S CA -0.365 57.818 58.200 -0.029 0.000 0.918 87 S CB -0.123 63.062 63.200 -0.026 0.000 0.806 87 S HN 0.210 nan 8.310 nan 0.000 0.496 88 A N 1.723 124.549 122.820 0.010 0.000 2.507 88 A HA 0.368 4.688 4.320 0.001 0.000 0.235 88 A C 0.422 178.024 177.584 0.031 0.000 1.070 88 A CA 0.014 52.074 52.037 0.037 0.000 0.768 88 A CB 0.125 19.155 19.000 0.050 0.000 1.011 88 A HN 0.263 nan 8.150 nan 0.000 0.502 89 S N 0.903 116.650 115.700 0.077 0.000 2.422 89 S HA 0.343 4.813 4.470 0.001 0.000 0.283 89 S C -0.343 174.292 174.600 0.058 0.000 1.163 89 S CA -0.234 58.001 58.200 0.059 0.000 1.054 89 S CB 0.011 63.331 63.200 0.200 0.000 0.967 89 S HN 0.548 nan 8.310 nan 0.000 0.499 90 L N 5.333 126.480 121.223 -0.127 0.000 2.275 90 L HA 0.499 4.840 4.340 0.001 0.000 0.288 90 L C -1.449 175.271 176.870 -0.250 0.000 1.046 90 L CA -0.281 54.522 54.840 -0.063 0.000 0.805 90 L CB 0.187 42.213 42.059 -0.054 0.000 1.193 90 L HN 0.519 nan 8.230 nan 0.000 0.426 91 Y N 3.741 124.115 120.300 0.123 0.000 2.341 91 Y HA 0.663 5.213 4.550 0.000 0.000 0.338 91 Y C 0.352 176.296 175.900 0.074 0.000 0.965 91 Y CA -0.853 57.342 58.100 0.159 0.000 1.108 91 Y CB 1.773 40.399 38.460 0.277 0.000 1.180 91 Y HN 0.695 nan 8.280 nan 0.000 0.458 92 A N 3.562 126.466 122.820 0.140 0.000 2.310 92 A HA 0.593 4.913 4.320 0.001 0.000 0.300 92 A C -0.872 176.601 177.584 -0.186 0.000 1.269 92 A CA -0.484 51.553 52.037 0.001 0.000 0.909 92 A CB -0.247 18.758 19.000 0.009 0.000 1.144 92 A HN 0.544 nan 8.150 nan 0.000 0.540 93 V N 4.550 124.372 119.914 -0.154 0.000 2.275 93 V HA 0.217 4.338 4.120 0.001 0.000 0.272 93 V C 0.371 176.357 176.094 -0.180 0.000 1.028 93 V CA -0.575 61.562 62.300 -0.271 0.000 0.810 93 V CB 0.905 32.630 31.823 -0.162 0.000 1.043 93 V HN 0.877 nan 8.190 nan 0.000 0.453 94 K N 3.747 124.002 120.400 -0.241 0.000 2.316 94 K HA 0.391 4.712 4.320 0.001 0.000 0.289 94 K C 0.501 177.027 176.600 -0.124 0.000 1.070 94 K CA -0.115 56.071 56.287 -0.168 0.000 0.928 94 K CB 1.284 33.653 32.500 -0.218 0.000 1.039 94 K HN 0.594 nan 8.250 nan 0.000 0.480 95 V N 2.614 122.513 119.914 -0.024 0.000 3.398 95 V HA 0.309 4.429 4.120 0.001 0.000 0.298 95 V C -0.330 175.893 176.094 0.215 0.000 1.496 95 V CA -0.451 61.902 62.300 0.088 0.000 1.044 95 V CB -0.076 31.815 31.823 0.114 0.000 0.880 95 V HN 0.498 nan 8.190 nan 0.000 0.443 96 L N 1.983 123.276 121.223 0.117 0.000 2.346 96 L HA 0.876 5.216 4.340 0.001 0.000 0.276 96 L C 0.879 177.813 176.870 0.106 0.000 1.006 96 L CA -0.446 54.481 54.840 0.146 0.000 0.817 96 L CB 1.585 43.673 42.059 0.048 0.000 1.272 96 L HN 0.238 nan 8.230 nan 0.000 0.421 97 G N 0.768 109.678 108.800 0.182 0.000 2.569 97 G HA2 0.348 4.309 3.960 0.001 0.000 0.249 97 G HA3 0.348 4.309 3.960 0.001 0.000 0.249 97 G C 1.014 175.939 174.900 0.042 0.000 1.216 97 G CA 0.196 45.351 45.100 0.091 0.000 0.845 97 G HN 0.879 nan 8.290 nan 0.000 0.568 98 A N 1.216 124.043 122.820 0.012 0.000 1.929 98 A HA -0.253 4.067 4.320 0.001 0.000 0.221 98 A C 2.083 179.670 177.584 0.005 0.000 1.211 98 A CA 2.500 54.539 52.037 0.004 0.000 0.657 98 A CB -0.602 18.397 19.000 -0.001 0.000 0.827 98 A HN 0.801 nan 8.150 nan 0.000 0.462 99 D N -0.753 119.657 120.400 0.015 0.000 2.411 99 D HA 0.092 4.732 4.640 0.001 0.000 0.226 99 D C 1.127 177.423 176.300 -0.007 0.000 0.988 99 D CA 1.271 55.276 54.000 0.008 0.000 0.938 99 D CB -1.191 39.621 40.800 0.020 0.000 0.883 99 D HN 1.272 nan 8.370 nan 0.000 0.525 100 G N -0.117 108.677 108.800 -0.010 0.000 2.225 100 G HA2 -0.196 3.764 3.960 0.001 0.000 0.264 100 G HA3 -0.196 3.764 3.960 0.001 0.000 0.264 100 G C 0.047 174.922 174.900 -0.041 0.000 1.060 100 G CA 0.617 45.689 45.100 -0.047 0.000 0.833 100 G HN 1.051 nan 8.290 nan 0.000 0.498 101 S N -1.294 114.410 115.700 0.006 0.000 2.564 101 S HA 0.925 5.396 4.470 0.001 0.000 0.274 101 S C -0.137 174.490 174.600 0.045 0.000 1.124 101 S CA 0.308 58.504 58.200 -0.007 0.000 0.869 101 S CB 2.549 65.730 63.200 -0.031 0.000 1.105 101 S HN 1.839 nan 8.310 nan 0.000 0.472 102 G N 1.411 110.187 108.800 -0.040 0.000 2.620 102 G HA2 0.558 4.519 3.960 0.001 0.000 0.301 102 G HA3 0.558 4.519 3.960 0.001 0.000 0.301 102 G C -1.253 173.399 174.900 -0.413 0.000 1.347 102 G CA -0.717 44.327 45.100 -0.094 0.000 0.971 102 G HN 0.626 nan 8.290 nan 0.000 0.488 103 Q N 0.531 119.690 119.800 -1.068 0.000 2.373 103 Q HA 0.123 4.463 4.340 0.001 0.000 0.255 103 Q C 0.616 176.415 176.000 -0.336 0.000 0.980 103 Q CA -0.368 54.940 55.803 -0.824 0.000 0.882 103 Q CB 0.956 28.848 28.738 -1.410 0.000 1.249 103 Q HN 0.644 nan 8.270 nan 0.000 0.438 104 Y N 1.074 121.203 120.300 -0.285 0.000 2.151 104 Y HA -0.301 4.250 4.550 0.000 0.000 0.284 104 Y C 2.536 178.397 175.900 -0.066 0.000 1.166 104 Y CA 1.936 59.960 58.100 -0.127 0.000 1.163 104 Y CB -0.561 37.845 38.460 -0.090 0.000 0.974 104 Y HN 0.726 nan 8.280 nan 0.000 0.511 105 S N -1.155 114.582 115.700 0.061 0.000 2.400 105 S HA -0.211 4.260 4.470 0.001 0.000 0.232 105 S C 1.764 176.516 174.600 0.253 0.000 1.025 105 S CA 1.287 59.563 58.200 0.125 0.000 0.993 105 S CB -0.893 62.384 63.200 0.128 0.000 0.808 105 S HN 0.483 nan 8.310 nan 0.000 0.478 106 W N 1.196 122.517 121.300 0.035 0.000 2.381 106 W HA 0.244 4.904 4.660 0.000 0.000 0.301 106 W C 2.059 178.577 176.519 -0.003 0.000 1.205 106 W CA -0.807 56.542 57.345 0.007 0.000 1.285 106 W CB -1.402 28.053 29.460 -0.009 0.000 1.133 106 W HN 0.305 nan 8.180 nan 0.000 0.521 107 I N 0.255 120.938 120.570 0.188 0.000 2.179 107 I HA -0.260 3.910 4.170 0.001 0.000 0.242 107 I C 2.379 178.549 176.117 0.088 0.000 1.088 107 I CA 1.341 62.691 61.300 0.084 0.000 1.357 107 I CB -1.083 36.895 38.000 -0.037 0.000 1.051 107 I HN -0.176 nan 8.210 nan 0.000 0.409 108 I N 0.460 121.085 120.570 0.092 0.000 2.163 108 I HA -0.343 3.827 4.170 0.001 0.000 0.243 108 I C 2.132 178.315 176.117 0.109 0.000 1.085 108 I CA 1.317 62.672 61.300 0.092 0.000 1.347 108 I CB -0.529 37.526 38.000 0.093 0.000 1.044 108 I HN 0.295 nan 8.210 nan 0.000 0.408 109 N N 1.036 119.817 118.700 0.135 0.000 2.166 109 N HA -0.125 4.615 4.740 0.001 0.000 0.186 109 N C 1.879 177.481 175.510 0.153 0.000 1.019 109 N CA 1.566 54.698 53.050 0.136 0.000 0.856 109 N CB -0.733 37.835 38.487 0.135 0.000 0.993 109 N HN 0.448 nan 8.380 nan 0.000 0.426 110 G N 1.079 109.958 108.800 0.132 0.000 2.402 110 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 110 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 110 G C 1.668 176.682 174.900 0.189 0.000 1.162 110 G CA 0.381 45.560 45.100 0.133 0.000 0.777 110 G HN 0.267 nan 8.290 nan 0.000 0.539 111 I N 0.618 121.270 120.570 0.136 0.000 2.226 111 I HA -0.143 4.028 4.170 0.001 0.000 0.245 111 I C 2.753 178.941 176.117 0.118 0.000 1.100 111 I CA 1.065 62.436 61.300 0.118 0.000 1.374 111 I CB -0.146 37.902 38.000 0.080 0.000 1.057 111 I HN 0.114 nan 8.210 nan 0.000 0.413 112 E N -0.043 120.226 120.200 0.115 0.000 2.085 112 E HA -0.286 4.064 4.350 0.001 0.000 0.194 112 E C 1.838 178.498 176.600 0.101 0.000 0.994 112 E CA 1.544 57.996 56.400 0.088 0.000 0.801 112 E CB -0.429 29.320 29.700 0.082 0.000 0.743 112 E HN 0.633 nan 8.360 nan 0.000 0.453 113 W N 1.658 122.956 121.300 -0.003 0.000 2.338 113 W HA -0.209 4.451 4.660 0.001 0.000 0.304 113 W C 2.464 178.964 176.519 -0.031 0.000 1.212 113 W CA 2.477 59.815 57.345 -0.013 0.000 1.264 113 W CB -0.262 29.192 29.460 -0.009 0.000 1.142 113 W HN 0.066 nan 8.180 nan 0.000 0.512 114 A N 0.363 123.349 122.820 0.277 0.000 1.902 114 A HA -0.204 4.116 4.320 0.001 0.000 0.217 114 A C 1.966 179.474 177.584 -0.127 0.000 1.181 114 A CA 2.087 54.178 52.037 0.091 0.000 0.623 114 A CB -1.041 18.070 19.000 0.185 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.443 115 I N -0.216 120.311 120.570 -0.071 0.000 2.179 115 I HA -0.283 3.887 4.170 0.001 0.000 0.242 115 I C 2.923 178.934 176.117 -0.176 0.000 1.088 115 I CA 1.197 62.440 61.300 -0.094 0.000 1.357 115 I CB -0.355 37.618 38.000 -0.046 0.000 1.051 115 I HN 0.339 nan 8.210 nan 0.000 0.409 116 A N 0.229 122.915 122.820 -0.225 0.000 2.070 116 A HA -0.141 4.179 4.320 0.001 0.000 0.220 116 A C 1.794 179.146 177.584 -0.387 0.000 1.159 116 A CA 1.467 53.345 52.037 -0.265 0.000 0.656 116 A CB -0.535 18.315 19.000 -0.251 0.000 0.800 116 A HN 0.483 nan 8.150 nan 0.000 0.453 117 N N 0.410 118.754 118.700 -0.593 0.000 2.251 117 N HA 0.002 4.742 4.740 0.001 0.000 0.217 117 N C -0.661 174.577 175.510 -0.452 0.000 1.124 117 N CA 0.022 52.668 53.050 -0.675 0.000 0.843 117 N CB 0.105 37.780 38.487 -1.352 0.000 1.024 117 N HN 0.367 nan 8.380 nan 0.000 0.501 118 N N 0.893 119.412 118.700 -0.302 0.000 2.740 118 N HA -0.153 4.588 4.740 0.001 0.000 0.248 118 N C -0.393 175.010 175.510 -0.178 0.000 1.062 118 N CA 0.695 53.630 53.050 -0.191 0.000 0.704 118 N CB -1.033 37.366 38.487 -0.146 0.000 0.968 118 N HN 0.313 nan 8.380 nan 0.000 0.547 119 M N 0.636 120.120 119.600 -0.195 0.000 2.248 119 M HA 0.028 4.508 4.480 0.001 0.000 0.345 119 M C 1.551 177.826 176.300 -0.041 0.000 1.243 119 M CA 0.548 55.775 55.300 -0.122 0.000 1.090 119 M CB 0.271 32.835 32.600 -0.060 0.000 1.683 119 M HN 0.032 nan 8.290 nan 0.000 0.450 120 D N 1.466 121.866 120.400 -0.001 0.000 2.213 120 D HA 0.079 4.719 4.640 0.001 0.000 0.205 120 D C 0.138 176.464 176.300 0.044 0.000 0.961 120 D CA 0.974 54.990 54.000 0.026 0.000 0.853 120 D CB 0.630 41.456 40.800 0.043 0.000 0.967 120 D HN 0.305 nan 8.370 nan 0.000 0.496 121 V N 1.214 121.162 119.914 0.057 0.000 2.841 121 V HA 0.391 4.512 4.120 0.001 0.000 0.310 121 V C -0.429 175.713 176.094 0.079 0.000 1.090 121 V CA -0.775 61.566 62.300 0.068 0.000 0.930 121 V CB 3.036 34.904 31.823 0.076 0.000 1.014 121 V HN -0.127 nan 8.190 nan 0.000 0.425 122 I N 3.104 123.719 120.570 0.076 0.000 2.433 122 I HA 0.451 4.621 4.170 0.001 0.000 0.292 122 I C -0.491 175.674 176.117 0.079 0.000 1.001 122 I CA -0.422 60.930 61.300 0.086 0.000 1.119 122 I CB 2.006 40.054 38.000 0.081 0.000 1.289 122 I HN 0.714 nan 8.210 nan 0.000 0.438 123 N N 6.651 125.399 118.700 0.081 0.000 2.372 123 N HA 0.555 5.295 4.740 0.001 0.000 0.291 123 N C -1.235 174.318 175.510 0.072 0.000 1.024 123 N CA -0.483 52.610 53.050 0.071 0.000 0.873 123 N CB 1.269 39.794 38.487 0.063 0.000 1.206 123 N HN 0.496 nan 8.380 nan 0.000 0.486 124 M N 2.430 122.071 119.600 0.069 0.000 2.016 124 M HA 0.213 4.693 4.480 0.001 0.000 0.315 124 M C -0.486 175.857 176.300 0.072 0.000 0.930 124 M CA -0.405 54.935 55.300 0.066 0.000 0.899 124 M CB 1.369 34.001 32.600 0.055 0.000 1.401 124 M HN 0.444 nan 8.290 nan 0.000 0.386 125 S N 4.723 120.485 115.700 0.104 0.000 4.069 125 S HA 0.478 4.948 4.470 0.001 0.000 0.192 125 S C -0.408 174.264 174.600 0.120 0.000 1.441 125 S CA -0.130 58.156 58.200 0.143 0.000 0.994 125 S CB -0.771 62.551 63.200 0.204 0.000 1.456 125 S HN 0.499 nan 8.310 nan 0.000 0.458 126 L N -0.827 120.421 121.223 0.042 0.000 2.568 126 L HA 0.963 5.304 4.340 0.001 0.000 0.257 126 L C -0.010 176.842 176.870 -0.031 0.000 1.024 126 L CA -1.013 53.815 54.840 -0.020 0.000 0.854 126 L CB 1.715 43.755 42.059 -0.031 0.000 1.460 126 L HN 0.240 nan 8.230 nan 0.000 0.409 127 G N -1.146 107.621 108.800 -0.055 0.000 2.451 127 G HA2 0.666 4.627 3.960 0.001 0.000 0.292 127 G HA3 0.666 4.627 3.960 0.001 0.000 0.292 127 G C -1.731 173.152 174.900 -0.028 0.000 1.427 127 G CA -0.022 45.053 45.100 -0.041 0.000 0.792 127 G HN 0.928 nan 8.290 nan 0.000 0.498 128 G N -1.034 107.787 108.800 0.035 0.000 2.704 128 G HA2 0.736 4.696 3.960 0.001 0.000 0.293 128 G HA3 0.736 4.696 3.960 0.001 0.000 0.293 128 G C -2.012 172.999 174.900 0.186 0.000 1.421 128 G CA -0.752 44.412 45.100 0.108 0.000 0.870 128 G HN 0.442 nan 8.290 nan 0.000 0.492 129 P HA 0.077 nan 4.420 nan 0.000 0.229 129 P C 0.430 177.905 177.300 0.292 0.000 1.160 129 P CA 0.401 63.610 63.100 0.181 0.000 0.777 129 P CB 0.456 32.212 31.700 0.093 0.000 0.814 130 S N -0.598 115.228 115.700 0.209 0.000 2.568 130 S HA 0.651 5.121 4.470 0.001 0.000 0.302 130 S C 0.533 174.887 174.600 -0.411 0.000 1.082 130 S CA -0.656 57.520 58.200 -0.039 0.000 1.009 130 S CB 1.917 65.059 63.200 -0.098 0.000 1.069 130 S HN 0.111 nan 8.310 nan 0.000 0.500 131 G N 0.771 108.984 108.800 -0.979 0.000 2.535 131 G HA2 0.615 4.576 3.960 0.001 0.000 0.303 131 G HA3 0.615 4.576 3.960 0.001 0.000 0.303 131 G C -0.458 174.321 174.900 -0.202 0.000 1.237 131 G CA -0.508 44.075 45.100 -0.861 0.000 0.986 131 G HN 0.972 nan 8.290 nan 0.000 0.494 132 S N -2.198 113.529 115.700 0.046 0.000 2.564 132 S HA 0.606 5.076 4.470 0.001 0.000 0.274 132 S C 0.979 175.599 174.600 0.033 0.000 1.124 132 S CA 0.296 58.495 58.200 -0.002 0.000 0.869 132 S CB 1.578 64.767 63.200 -0.018 0.000 1.105 132 S HN 1.433 nan 8.310 nan 0.000 0.472 133 A N 1.956 124.768 122.820 -0.013 0.000 1.940 133 A HA 0.170 4.491 4.320 0.001 0.000 0.219 133 A C 2.283 179.844 177.584 -0.038 0.000 1.176 133 A CA 2.107 54.126 52.037 -0.031 0.000 0.631 133 A CB -1.552 17.431 19.000 -0.028 0.000 0.814 133 A HN 1.563 nan 8.150 nan 0.000 0.446 134 A N -0.776 122.041 122.820 -0.005 0.000 1.930 134 A HA 0.044 4.364 4.320 0.001 0.000 0.217 134 A C 2.116 179.710 177.584 0.016 0.000 1.175 134 A CA 1.614 53.656 52.037 0.008 0.000 0.627 134 A CB -0.533 18.485 19.000 0.030 0.000 0.815 134 A HN 0.643 nan 8.150 nan 0.000 0.443 135 L N 0.033 121.296 121.223 0.068 0.000 2.027 135 L HA -0.104 4.236 4.340 0.001 0.000 0.206 135 L C 2.288 179.104 176.870 -0.091 0.000 1.074 135 L CA 2.596 57.486 54.840 0.083 0.000 0.745 135 L CB -0.566 41.644 42.059 0.250 0.000 0.898 135 L HN 0.432 nan 8.230 nan 0.000 0.433 136 K N -0.733 119.470 120.400 -0.327 0.000 2.063 136 K HA -0.195 4.126 4.320 0.001 0.000 0.208 136 K C 1.950 178.337 176.600 -0.355 0.000 1.048 136 K CA 1.423 57.235 56.287 -0.793 0.000 0.928 136 K CB -0.243 31.747 32.500 -0.851 0.000 0.713 136 K HN 0.473 nan 8.250 nan 0.000 0.442 137 A N 0.765 123.474 122.820 -0.186 0.000 1.930 137 A HA -0.068 4.253 4.320 0.001 0.000 0.217 137 A C 2.250 179.791 177.584 -0.072 0.000 1.175 137 A CA 1.723 53.696 52.037 -0.106 0.000 0.627 137 A CB -0.603 18.361 19.000 -0.060 0.000 0.815 137 A HN 0.476 nan 8.150 nan 0.000 0.443 138 A N -0.002 122.785 122.820 -0.054 0.000 1.872 138 A HA 0.036 4.356 4.320 0.001 0.000 0.214 138 A C 2.333 179.908 177.584 -0.015 0.000 1.187 138 A CA 2.030 54.059 52.037 -0.015 0.000 0.614 138 A CB -1.221 17.789 19.000 0.017 0.000 0.826 138 A HN 1.109 nan 8.150 nan 0.000 0.442 139 V N -1.543 118.352 119.914 -0.032 0.000 2.427 139 V HA -0.201 3.919 4.120 0.001 0.000 0.248 139 V C 1.758 177.839 176.094 -0.022 0.000 1.051 139 V CA 2.441 64.738 62.300 -0.006 0.000 1.048 139 V CB -1.034 30.813 31.823 0.040 0.000 0.666 139 V HN 0.367 nan 8.190 nan 0.000 0.456 140 D N 0.631 120.991 120.400 -0.067 0.000 2.117 140 D HA -0.144 4.496 4.640 0.001 0.000 0.197 140 D C 2.116 178.399 176.300 -0.027 0.000 0.987 140 D CA 1.945 55.916 54.000 -0.049 0.000 0.829 140 D CB -0.301 40.455 40.800 -0.074 0.000 0.961 140 D HN 0.576 nan 8.370 nan 0.000 0.460 141 K N 0.556 120.939 120.400 -0.028 0.000 2.026 141 K HA -0.121 4.199 4.320 0.001 0.000 0.208 141 K C 2.016 178.610 176.600 -0.009 0.000 1.048 141 K CA 1.287 57.564 56.287 -0.017 0.000 0.929 141 K CB -0.063 32.428 32.500 -0.015 0.000 0.713 141 K HN 0.036 nan 8.250 nan 0.000 0.439 142 A N 0.654 123.473 122.820 -0.002 0.000 1.883 142 A HA -0.137 4.183 4.320 0.001 0.000 0.217 142 A C 2.252 179.840 177.584 0.007 0.000 1.186 142 A CA 1.824 53.865 52.037 0.006 0.000 0.624 142 A CB -0.714 18.298 19.000 0.021 0.000 0.822 142 A HN 0.188 nan 8.150 nan 0.000 0.444 143 V N -0.208 119.712 119.914 0.009 0.000 2.358 143 V HA -0.217 3.903 4.120 0.001 0.000 0.246 143 V C 3.044 179.141 176.094 0.005 0.000 1.047 143 V CA 1.813 64.120 62.300 0.012 0.000 1.035 143 V CB -1.226 30.607 31.823 0.016 0.000 0.658 143 V HN 0.622 nan 8.190 nan 0.000 0.452 144 A N -0.383 122.436 122.820 -0.001 0.000 1.978 144 A HA -0.205 4.116 4.320 0.001 0.000 0.220 144 A C 2.330 179.911 177.584 -0.004 0.000 1.170 144 A CA 2.209 54.244 52.037 -0.004 0.000 0.636 144 A CB -0.542 18.453 19.000 -0.008 0.000 0.810 144 A HN 0.523 nan 8.150 nan 0.000 0.448 145 S N -1.863 113.834 115.700 -0.006 0.000 2.603 145 S HA 0.350 4.821 4.470 0.001 0.000 0.220 145 S C 1.365 175.962 174.600 -0.005 0.000 0.967 145 S CA 0.874 59.068 58.200 -0.010 0.000 0.920 145 S CB 0.108 63.297 63.200 -0.018 0.000 0.773 145 S HN 1.602 nan 8.310 nan 0.000 0.529 146 G N 0.663 109.465 108.800 0.003 0.000 2.179 146 G HA2 -0.216 3.744 3.960 0.001 0.000 0.220 146 G HA3 -0.216 3.744 3.960 0.001 0.000 0.220 146 G C 0.046 174.957 174.900 0.019 0.000 0.990 146 G CA -0.184 44.923 45.100 0.012 0.000 0.646 146 G HN 0.376 nan 8.290 nan 0.000 0.517 147 V N 1.430 121.353 119.914 0.015 0.000 2.583 147 V HA 0.482 4.602 4.120 0.001 0.000 0.287 147 V C 1.135 177.250 176.094 0.035 0.000 1.051 147 V CA -0.644 61.670 62.300 0.024 0.000 1.010 147 V CB 1.783 33.618 31.823 0.020 0.000 0.988 147 V HN 0.233 nan 8.190 nan 0.000 0.478 148 V N 5.879 125.820 119.914 0.044 0.000 2.455 148 V HA 0.193 4.314 4.120 0.001 0.000 0.273 148 V C 0.110 176.236 176.094 0.052 0.000 1.045 148 V CA -0.098 62.232 62.300 0.049 0.000 0.976 148 V CB 1.228 33.086 31.823 0.059 0.000 0.993 148 V HN 0.621 nan 8.190 nan 0.000 0.475 149 V N 6.410 126.355 119.914 0.052 0.000 2.384 149 V HA 0.501 4.621 4.120 0.001 0.000 0.287 149 V C -0.161 175.969 176.094 0.059 0.000 1.020 149 V CA -0.481 61.854 62.300 0.058 0.000 0.850 149 V CB 1.799 33.658 31.823 0.061 0.000 0.987 149 V HN 0.598 nan 8.190 nan 0.000 0.436 150 V N 3.700 123.651 119.914 0.061 0.000 2.604 150 V HA 0.954 5.074 4.120 0.001 0.000 0.305 150 V C 0.127 176.256 176.094 0.059 0.000 1.043 150 V CA -0.395 61.939 62.300 0.058 0.000 0.888 150 V CB 1.742 33.601 31.823 0.060 0.000 0.995 150 V HN 1.032 nan 8.190 nan 0.000 0.429 151 A N 2.928 125.778 122.820 0.050 0.000 2.556 151 A HA 0.949 5.270 4.320 0.001 0.000 0.294 151 A C -0.134 177.472 177.584 0.038 0.000 1.091 151 A CA -0.321 51.744 52.037 0.046 0.000 0.704 151 A CB 1.588 20.613 19.000 0.041 0.000 1.300 151 A HN 1.551 nan 8.150 nan 0.000 0.406 152 A N 0.328 123.174 122.820 0.044 0.000 2.511 152 A HA 0.485 4.806 4.320 0.001 0.000 0.242 152 A C 1.365 178.954 177.584 0.008 0.000 1.069 152 A CA 0.474 52.538 52.037 0.045 0.000 0.763 152 A CB -0.146 18.890 19.000 0.060 0.000 1.001 152 A HN 2.168 nan 8.150 nan 0.000 0.498 153 A N 2.240 125.062 122.820 0.002 0.000 2.015 153 A HA 0.452 4.773 4.320 0.001 0.000 0.219 153 A C 1.468 179.022 177.584 -0.051 0.000 1.163 153 A CA 1.620 53.630 52.037 -0.045 0.000 0.646 153 A CB -0.802 18.162 19.000 -0.061 0.000 0.806 153 A HN 2.834 nan 8.150 nan 0.000 0.448 154 G N -1.750 107.048 108.800 -0.003 0.000 2.459 154 G HA2 0.068 4.028 3.960 0.001 0.000 0.685 154 G HA3 0.068 4.028 3.960 0.001 0.000 0.685 154 G C -0.841 174.099 174.900 0.066 0.000 1.303 154 G CA -0.252 44.850 45.100 0.003 0.000 0.907 154 G HN 0.185 nan 8.290 nan 0.000 0.632 155 N N 0.313 119.057 118.700 0.072 0.000 2.467 155 N HA 0.202 4.943 4.740 0.001 0.000 0.278 155 N C 0.838 176.420 175.510 0.121 0.000 1.306 155 N CA -0.269 52.879 53.050 0.163 0.000 0.905 155 N CB 1.058 39.562 38.487 0.029 0.000 1.236 155 N HN 0.536 nan 8.380 nan 0.000 0.509 156 E N 0.081 120.323 120.200 0.070 0.000 2.489 156 E HA 0.138 4.488 4.350 0.001 0.000 0.193 156 E C 1.379 178.013 176.600 0.058 0.000 1.057 156 E CA -0.035 56.393 56.400 0.047 0.000 0.866 156 E CB 0.138 29.845 29.700 0.012 0.000 0.916 156 E HN 0.434 nan 8.360 nan 0.000 0.500 157 G N 1.600 110.443 108.800 0.072 0.000 2.564 157 G HA2 -0.330 3.630 3.960 0.001 0.000 0.273 157 G HA3 -0.330 3.630 3.960 0.001 0.000 0.273 157 G C 0.364 175.296 174.900 0.054 0.000 1.242 157 G CA 0.577 45.713 45.100 0.060 0.000 0.951 157 G HN 0.362 nan 8.290 nan 0.000 0.564 158 T N -3.196 111.411 114.554 0.089 0.000 2.927 158 T HA 0.677 5.027 4.350 0.001 0.000 0.281 158 T C 0.296 175.060 174.700 0.106 0.000 0.998 158 T CA 0.596 62.778 62.100 0.138 0.000 1.019 158 T CB 1.990 70.990 68.868 0.220 0.000 1.061 158 T HN 1.984 nan 8.240 nan 0.000 0.518 159 S N 0.534 116.308 115.700 0.123 0.000 2.708 159 S HA 0.533 5.003 4.470 0.001 0.000 0.141 159 S C 0.785 175.443 174.600 0.097 0.000 1.349 159 S CA 0.307 58.560 58.200 0.088 0.000 1.206 159 S CB -0.901 62.337 63.200 0.063 0.000 1.603 159 S HN 1.825 nan 8.310 nan 0.000 0.415 160 G N 2.864 111.722 108.800 0.097 0.000 2.596 160 G HA2 -0.303 3.657 3.960 0.001 0.000 0.304 160 G HA3 -0.303 3.657 3.960 0.001 0.000 0.304 160 G C 0.743 175.674 174.900 0.051 0.000 1.189 160 G CA 0.526 45.664 45.100 0.064 0.000 0.986 160 G HN 1.262 nan 8.290 nan 0.000 0.548 161 S N 0.796 116.499 115.700 0.004 0.000 2.557 161 S HA 0.507 4.977 4.470 0.001 0.000 0.223 161 S C 0.728 175.395 174.600 0.111 0.000 0.969 161 S CA 0.684 58.839 58.200 -0.075 0.000 0.927 161 S CB 0.573 63.700 63.200 -0.122 0.000 0.806 161 S HN 0.726 nan 8.310 nan 0.000 0.489 162 S N 2.301 118.094 115.700 0.155 0.000 2.584 162 S HA 0.349 4.819 4.470 0.001 0.000 0.273 162 S C 0.339 175.041 174.600 0.170 0.000 1.311 162 S CA -0.486 57.797 58.200 0.138 0.000 1.034 162 S CB 1.288 64.532 63.200 0.073 0.000 0.939 162 S HN 0.393 nan 8.310 nan 0.000 0.513 163 S N 1.279 117.016 115.700 0.062 0.000 2.564 163 S HA 0.223 4.693 4.470 0.001 0.000 0.278 163 S C 0.943 175.484 174.600 -0.099 0.000 1.333 163 S CA -0.110 58.028 58.200 -0.102 0.000 1.048 163 S CB 0.247 63.371 63.200 -0.127 0.000 0.900 163 S HN 0.858 nan 8.310 nan 0.000 0.505 164 T N 1.230 115.693 114.554 -0.153 0.000 3.200 164 T HA 0.276 4.627 4.350 0.001 0.000 0.284 164 T C -0.015 174.600 174.700 -0.142 0.000 1.009 164 T CA -0.369 61.667 62.100 -0.106 0.000 0.907 164 T CB -0.282 68.550 68.868 -0.060 0.000 1.120 164 T HN 0.346 nan 8.240 nan 0.000 0.534 165 V N 2.414 122.204 119.914 -0.207 0.000 2.529 165 V HA 0.546 4.667 4.120 0.001 0.000 0.292 165 V C 1.383 177.301 176.094 -0.294 0.000 1.028 165 V CA -0.052 62.109 62.300 -0.231 0.000 1.074 165 V CB 0.485 32.149 31.823 -0.264 0.000 0.958 165 V HN 0.644 nan 8.190 nan 0.000 0.481 166 G N 3.486 112.143 108.800 -0.239 0.000 2.557 166 G HA2 0.467 4.427 3.960 0.001 0.000 0.292 166 G HA3 0.467 4.427 3.960 0.001 0.000 0.292 166 G C -1.179 173.478 174.900 -0.404 0.000 1.237 166 G CA -0.464 44.483 45.100 -0.254 0.000 0.978 166 G HN 0.524 nan 8.290 nan 0.000 0.498 167 Y N -0.153 120.059 120.300 -0.147 0.000 2.352 167 Y HA 0.342 4.892 4.550 0.000 0.000 0.326 167 Y C -1.079 174.752 175.900 -0.116 0.000 1.166 167 Y CA -1.904 56.066 58.100 -0.217 0.000 1.182 167 Y CB 2.360 40.700 38.460 -0.199 0.000 1.216 167 Y HN 0.312 nan 8.280 nan 0.000 0.474 168 P HA 0.043 nan 4.420 nan 0.000 0.255 168 P C 1.242 178.555 177.300 0.022 0.000 1.248 168 P CA 0.724 63.922 63.100 0.163 0.000 0.807 168 P CB 0.270 32.137 31.700 0.279 0.000 1.150 169 G N 1.612 110.370 108.800 -0.070 0.000 2.469 169 G HA2 -0.293 3.667 3.960 0.001 0.000 0.220 169 G HA3 -0.293 3.667 3.960 0.001 0.000 0.220 169 G C 1.661 176.454 174.900 -0.178 0.000 1.136 169 G CA 0.693 45.738 45.100 -0.091 0.000 0.759 169 G HN 0.305 nan 8.290 nan 0.000 0.562 170 K N -0.746 119.404 120.400 -0.417 0.000 2.283 170 K HA -0.013 4.307 4.320 0.001 0.000 0.202 170 K C -0.047 176.376 176.600 -0.295 0.000 1.048 170 K CA -0.143 55.841 56.287 -0.505 0.000 0.948 170 K CB -0.135 31.748 32.500 -1.027 0.000 0.742 170 K HN 0.320 nan 8.250 nan 0.000 0.458 171 Y N 1.122 121.422 120.300 -0.001 0.000 2.511 171 Y HA 0.044 4.594 4.550 0.001 0.000 0.332 171 Y C -1.561 174.353 175.900 0.023 0.000 1.177 171 Y CA -2.424 55.715 58.100 0.064 0.000 1.422 171 Y CB 0.261 38.785 38.460 0.106 0.000 1.271 171 Y HN 0.063 nan 8.280 nan 0.000 0.550 172 P HA -0.215 nan 4.420 nan 0.000 0.217 172 P C 1.374 178.728 177.300 0.090 0.000 1.148 172 P CA 2.314 65.476 63.100 0.104 0.000 0.828 172 P CB 0.145 31.898 31.700 0.088 0.000 0.783 173 S N -2.226 113.540 115.700 0.109 0.000 2.515 173 S HA 0.016 4.487 4.470 0.001 0.000 0.231 173 S C 0.785 175.431 174.600 0.076 0.000 0.987 173 S CA 0.194 58.437 58.200 0.071 0.000 0.936 173 S CB -0.867 62.360 63.200 0.046 0.000 0.766 173 S HN -0.116 nan 8.310 nan 0.000 0.528 174 V N 2.092 122.069 119.914 0.105 0.000 2.483 174 V HA 0.428 4.548 4.120 0.001 0.000 0.295 174 V C -0.048 176.079 176.094 0.056 0.000 1.035 174 V CA -0.961 61.392 62.300 0.089 0.000 0.896 174 V CB 1.509 33.408 31.823 0.127 0.000 0.986 174 V HN 0.374 nan 8.190 nan 0.000 0.447 175 I N 4.230 124.827 120.570 0.045 0.000 2.363 175 I HA 0.379 4.550 4.170 0.001 0.000 0.292 175 I C 0.752 176.883 176.117 0.022 0.000 1.075 175 I CA 0.226 61.544 61.300 0.030 0.000 1.333 175 I CB 0.890 38.911 38.000 0.035 0.000 1.415 175 I HN 0.719 nan 8.210 nan 0.000 0.502 176 A N 7.162 129.982 122.820 0.000 0.000 2.289 176 A HA 0.644 4.965 4.320 0.001 0.000 0.298 176 A C -0.359 177.218 177.584 -0.010 0.000 1.208 176 A CA -0.383 51.643 52.037 -0.019 0.000 0.845 176 A CB 0.607 19.568 19.000 -0.065 0.000 1.125 176 A HN 0.474 nan 8.150 nan 0.000 0.517 177 V N 2.935 122.853 119.914 0.005 0.000 2.409 177 V HA 0.645 4.766 4.120 0.001 0.000 0.291 177 V C 0.902 177.008 176.094 0.020 0.000 1.020 177 V CA -0.076 62.237 62.300 0.022 0.000 0.848 177 V CB 1.382 33.235 31.823 0.051 0.000 0.990 177 V HN 1.126 nan 8.190 nan 0.000 0.430 178 G N 2.745 111.547 108.800 0.004 0.000 2.531 178 G HA2 0.740 4.701 3.960 0.001 0.000 0.313 178 G HA3 0.740 4.701 3.960 0.001 0.000 0.313 178 G C -0.568 174.341 174.900 0.014 0.000 1.238 178 G CA -0.328 44.768 45.100 -0.007 0.000 0.994 178 G HN 1.073 nan 8.290 nan 0.000 0.493 179 A N -0.657 122.157 122.820 -0.008 0.000 2.318 179 A HA 0.723 5.043 4.320 0.001 0.000 0.324 179 A C -0.006 177.540 177.584 -0.065 0.000 1.170 179 A CA -0.444 51.599 52.037 0.009 0.000 0.810 179 A CB 1.236 20.303 19.000 0.111 0.000 1.198 179 A HN 1.793 nan 8.150 nan 0.000 0.484 180 V N 0.211 120.127 119.914 0.004 0.000 3.019 180 V HA 0.834 4.954 4.120 0.001 0.000 0.317 180 V C -0.281 175.858 176.094 0.075 0.000 1.094 180 V CA -0.702 61.617 62.300 0.031 0.000 1.000 180 V CB 1.680 33.565 31.823 0.103 0.000 1.060 180 V HN 0.940 nan 8.190 nan 0.000 0.443 181 D N 0.781 121.226 120.400 0.075 0.000 2.539 181 D HA 0.298 4.938 4.640 0.001 0.000 0.280 181 D C 1.322 177.686 176.300 0.107 0.000 1.208 181 D CA 0.155 54.219 54.000 0.107 0.000 1.088 181 D CB 0.609 41.429 40.800 0.034 0.000 1.149 181 D HN 0.757 nan 8.370 nan 0.000 0.596 182 S N -1.514 114.152 115.700 -0.057 0.000 2.515 182 S HA -0.113 4.357 4.470 0.001 0.000 0.231 182 S C 1.439 176.008 174.600 -0.053 0.000 0.987 182 S CA 0.750 58.856 58.200 -0.157 0.000 0.936 182 S CB -0.879 61.931 63.200 -0.649 0.000 0.766 182 S HN 0.541 nan 8.310 nan 0.000 0.528 183 S N 1.071 116.752 115.700 -0.031 0.000 2.597 183 S HA 0.260 4.730 4.470 0.001 0.000 0.224 183 S C 0.383 174.994 174.600 0.018 0.000 0.955 183 S CA -0.248 57.946 58.200 -0.011 0.000 0.933 183 S CB -0.553 62.635 63.200 -0.019 0.000 0.788 183 S HN 0.390 nan 8.310 nan 0.000 0.488 184 N N 0.955 119.685 118.700 0.049 0.000 2.800 184 N HA -0.123 4.617 4.740 0.001 0.000 0.250 184 N C -0.903 174.687 175.510 0.133 0.000 1.078 184 N CA 0.938 54.034 53.050 0.077 0.000 0.804 184 N CB -1.240 37.267 38.487 0.033 0.000 1.135 184 N HN 0.555 nan 8.380 nan 0.000 0.565 185 Q N 0.689 120.557 119.800 0.113 0.000 2.261 185 Q HA 0.164 4.504 4.340 0.001 0.000 0.252 185 Q C 0.794 176.869 176.000 0.124 0.000 0.915 185 Q CA -0.285 55.612 55.803 0.157 0.000 0.915 185 Q CB 1.325 30.100 28.738 0.061 0.000 1.204 185 Q HN 0.290 nan 8.270 nan 0.000 0.421 186 R N 1.211 121.776 120.500 0.108 0.000 2.538 186 R HA 0.195 4.535 4.340 0.001 0.000 0.282 186 R C -0.513 175.653 176.300 -0.223 0.000 1.009 186 R CA 0.024 55.996 56.100 -0.214 0.000 1.063 186 R CB 0.410 30.343 30.300 -0.611 0.000 0.945 186 R HN 0.633 nan 8.270 nan 0.000 0.414 187 A N 3.260 125.872 122.820 -0.347 0.000 2.425 187 A HA 0.094 4.414 4.320 0.001 0.000 0.249 187 A C 1.367 178.604 177.584 -0.578 0.000 1.084 187 A CA 0.209 51.914 52.037 -0.554 0.000 0.781 187 A CB 0.539 18.876 19.000 -1.104 0.000 1.019 187 A HN 1.022 nan 8.150 nan 0.000 0.490 188 S N 1.635 117.103 115.700 -0.387 0.000 2.399 188 S HA -0.215 4.255 4.470 0.001 0.000 0.231 188 S C 1.360 175.877 174.600 -0.139 0.000 1.022 188 S CA 1.803 59.891 58.200 -0.187 0.000 0.983 188 S CB -0.813 62.357 63.200 -0.049 0.000 0.803 188 S HN 1.173 nan 8.310 nan 0.000 0.480 189 F N 2.171 122.124 119.950 0.005 0.000 2.661 189 F HA 0.413 4.940 4.527 0.001 0.000 0.298 189 F C 1.034 176.828 175.800 -0.010 0.000 1.137 189 F CA -0.281 57.721 58.000 0.003 0.000 1.454 189 F CB -1.129 37.877 39.000 0.010 0.000 1.103 189 F HN 0.140 nan 8.300 nan 0.000 0.577 190 S N 1.346 116.888 115.700 -0.262 0.000 2.498 190 S HA 0.189 4.660 4.470 0.001 0.000 0.281 190 S C 0.506 175.078 174.600 -0.046 0.000 1.265 190 S CA -0.513 57.630 58.200 -0.095 0.000 1.071 190 S CB -0.084 62.962 63.200 -0.257 0.000 0.894 190 S HN 0.374 nan 8.310 nan 0.000 0.491 191 S N 2.778 118.472 115.700 -0.010 0.000 2.569 191 S HA 0.302 4.773 4.470 0.001 0.000 0.274 191 S C 0.127 174.623 174.600 -0.174 0.000 1.353 191 S CA -0.124 58.030 58.200 -0.077 0.000 1.023 191 S CB 0.545 63.695 63.200 -0.083 0.000 0.876 191 S HN 0.914 nan 8.310 nan 0.000 0.540 192 V N -1.273 118.479 119.914 -0.270 0.000 3.102 192 V HA 1.095 5.216 4.120 0.001 0.000 0.312 192 V C 0.068 175.689 176.094 -0.788 0.000 1.135 192 V CA -0.076 61.901 62.300 -0.538 0.000 1.022 192 V CB 1.334 32.817 31.823 -0.565 0.000 1.056 192 V HN 1.325 nan 8.190 nan 0.000 0.436 193 G N 1.358 109.410 108.800 -1.247 0.000 2.347 193 G HA2 0.308 4.269 3.960 0.001 0.000 0.321 193 G HA3 0.308 4.269 3.960 0.001 0.000 0.321 193 G C -2.782 171.782 174.900 -0.561 0.000 1.412 193 G CA 0.061 44.546 45.100 -1.025 0.000 0.990 193 G HN 0.663 nan 8.290 nan 0.000 0.637 194 P HA 0.027 nan 4.420 nan 0.000 0.226 194 P C 0.964 178.197 177.300 -0.111 0.000 1.153 194 P CA 1.210 64.249 63.100 -0.102 0.000 0.777 194 P CB 0.220 31.915 31.700 -0.009 0.000 0.794 195 E N -0.599 119.509 120.200 -0.153 0.000 2.427 195 E HA 0.012 4.362 4.350 0.001 0.000 0.196 195 E C 0.694 177.216 176.600 -0.129 0.000 1.028 195 E CA -0.104 56.218 56.400 -0.130 0.000 0.864 195 E CB -0.631 28.971 29.700 -0.164 0.000 0.813 195 E HN 0.147 nan 8.360 nan 0.000 0.514 196 L N 1.236 122.359 121.223 -0.167 0.000 2.462 196 L HA 0.044 4.385 4.340 0.001 0.000 0.272 196 L C 0.594 177.421 176.870 -0.071 0.000 1.166 196 L CA 0.529 55.288 54.840 -0.135 0.000 0.880 196 L CB 0.826 42.771 42.059 -0.190 0.000 1.142 196 L HN -0.145 nan 8.230 nan 0.000 0.473 197 D N 3.096 123.473 120.400 -0.038 0.000 2.652 197 D HA 0.118 4.758 4.640 0.001 0.000 0.261 197 D C 0.046 176.358 176.300 0.019 0.000 1.024 197 D CA 1.364 55.361 54.000 -0.005 0.000 0.958 197 D CB 0.545 41.346 40.800 0.002 0.000 1.113 197 D HN 0.361 nan 8.370 nan 0.000 0.471 198 V N -2.214 117.715 119.914 0.024 0.000 3.160 198 V HA 0.664 4.785 4.120 0.001 0.000 0.310 198 V C -0.691 175.430 176.094 0.044 0.000 1.181 198 V CA -1.037 61.291 62.300 0.046 0.000 1.047 198 V CB 2.163 34.015 31.823 0.049 0.000 1.068 198 V HN -0.090 nan 8.190 nan 0.000 0.441 199 M N 1.479 121.116 119.600 0.062 0.000 2.664 199 M HA 0.961 5.441 4.480 0.001 0.000 0.314 199 M C -0.135 176.188 176.300 0.039 0.000 1.200 199 M CA -0.390 54.944 55.300 0.056 0.000 0.916 199 M CB 1.709 34.370 32.600 0.101 0.000 1.717 199 M HN 1.334 nan 8.290 nan 0.000 0.470 200 A N 1.771 124.599 122.820 0.014 0.000 2.593 200 A HA 0.902 5.222 4.320 0.001 0.000 0.290 200 A C -2.872 174.637 177.584 -0.125 0.000 1.126 200 A CA -1.466 50.534 52.037 -0.061 0.000 0.695 200 A CB 1.184 20.163 19.000 -0.034 0.000 1.290 200 A HN 0.515 nan 8.150 nan 0.000 0.414 201 P HA 0.283 nan 4.420 nan 0.000 0.263 201 P C 0.550 177.788 177.300 -0.103 0.000 1.195 201 P CA 0.890 63.842 63.100 -0.246 0.000 0.762 201 P CB 0.698 32.063 31.700 -0.559 0.000 0.799 202 G N 2.058 110.921 108.800 0.105 0.000 4.530 202 G HA2 0.297 4.257 3.960 0.001 0.000 0.284 202 G HA3 0.297 4.257 3.960 0.001 0.000 0.284 202 G C -0.689 174.409 174.900 0.330 0.000 1.008 202 G CA 0.021 45.257 45.100 0.227 0.000 0.770 202 G HN 0.381 nan 8.290 nan 0.000 0.424 203 V N 0.575 120.679 119.914 0.317 0.000 2.487 203 V HA 0.619 4.739 4.120 0.001 0.000 0.298 203 V C 0.881 177.184 176.094 0.349 0.000 1.028 203 V CA -0.196 62.300 62.300 0.326 0.000 0.860 203 V CB 1.395 33.364 31.823 0.243 0.000 0.991 203 V HN 0.478 nan 8.190 nan 0.000 0.427 204 S N 4.577 120.443 115.700 0.277 0.000 3.628 204 S HA -0.132 4.339 4.470 0.001 0.000 0.373 204 S C -0.159 174.636 174.600 0.326 0.000 0.968 204 S CA -0.013 58.337 58.200 0.250 0.000 1.215 204 S CB -0.944 62.378 63.200 0.204 0.000 0.912 204 S HN 0.484 nan 8.310 nan 0.000 0.495 205 I N 3.149 123.896 120.570 0.295 0.000 2.301 205 I HA 0.287 4.458 4.170 0.001 0.000 0.292 205 I C 0.885 177.179 176.117 0.295 0.000 1.046 205 I CA -0.162 61.298 61.300 0.266 0.000 1.282 205 I CB 1.037 39.223 38.000 0.311 0.000 1.409 205 I HN 0.415 nan 8.210 nan 0.000 0.484 206 Q N 3.984 123.893 119.800 0.183 0.000 2.304 206 Q HA 0.383 4.723 4.340 0.001 0.000 0.260 206 Q C 0.024 176.022 176.000 -0.002 0.000 0.965 206 Q CA 0.208 56.097 55.803 0.143 0.000 0.898 206 Q CB 2.067 30.863 28.738 0.098 0.000 1.196 206 Q HN 0.732 nan 8.270 nan 0.000 0.402 207 S N 0.391 116.031 115.700 -0.099 0.000 2.727 207 S HA 0.452 4.922 4.470 0.001 0.000 0.278 207 S C -1.130 173.405 174.600 -0.108 0.000 1.186 207 S CA -0.486 57.521 58.200 -0.321 0.000 0.836 207 S CB 0.960 63.560 63.200 -1.000 0.000 1.186 207 S HN 0.628 nan 8.310 nan 0.000 0.499 208 T N 1.369 115.793 114.554 -0.217 0.000 2.907 208 T HA 0.633 4.984 4.350 0.001 0.000 0.298 208 T C -0.224 174.372 174.700 -0.172 0.000 1.017 208 T CA -0.338 61.542 62.100 -0.366 0.000 1.118 208 T CB -0.055 68.394 68.868 -0.699 0.000 0.948 208 T HN 0.462 nan 8.240 nan 0.000 0.531 209 L N 2.999 124.170 121.223 -0.087 0.000 2.371 209 L HA 0.524 4.864 4.340 0.001 0.000 0.262 209 L C -2.487 174.438 176.870 0.091 0.000 1.006 209 L CA -3.089 51.793 54.840 0.069 0.000 0.818 209 L CB 2.626 44.767 42.059 0.137 0.000 1.354 209 L HN 0.410 nan 8.230 nan 0.000 0.415 210 P HA 0.086 nan 4.420 nan 0.000 0.268 210 P C 0.325 177.637 177.300 0.020 0.000 1.208 210 P CA 0.466 63.608 63.100 0.069 0.000 0.777 210 P CB 0.520 32.250 31.700 0.050 0.000 0.875 211 G N 2.068 110.858 108.800 -0.017 0.000 2.225 211 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 211 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 211 G C 0.409 175.219 174.900 -0.150 0.000 1.060 211 G CA 0.187 45.248 45.100 -0.065 0.000 0.833 211 G HN 0.785 nan 8.290 nan 0.000 0.498 212 N N -1.561 116.944 118.700 -0.325 0.000 2.727 212 N HA -0.181 4.559 4.740 0.001 0.000 0.251 212 N C 0.404 175.686 175.510 -0.381 0.000 1.040 212 N CA 1.936 54.610 53.050 -0.628 0.000 0.712 212 N CB -0.387 37.861 38.487 -0.397 0.000 0.912 212 N HN 0.787 nan 8.380 nan 0.000 0.545 213 K N 0.368 120.597 120.400 -0.285 0.000 2.346 213 K HA 0.584 4.904 4.320 0.001 0.000 0.238 213 K C -0.547 175.795 176.600 -0.430 0.000 1.039 213 K CA -0.361 55.814 56.287 -0.186 0.000 0.861 213 K CB 0.921 33.404 32.500 -0.029 0.000 1.278 213 K HN 0.166 nan 8.250 nan 0.000 0.460 214 Y N -1.610 118.766 120.300 0.128 0.000 2.581 214 Y HA 0.639 5.189 4.550 0.001 0.000 0.345 214 Y C 0.350 176.297 175.900 0.078 0.000 1.036 214 Y CA -0.864 57.297 58.100 0.102 0.000 1.042 214 Y CB 2.906 41.406 38.460 0.068 0.000 1.289 214 Y HN 0.726 nan 8.280 nan 0.000 0.471 215 G N -0.072 108.872 108.800 0.239 0.000 2.579 215 G HA2 0.575 4.535 3.960 0.001 0.000 0.292 215 G HA3 0.575 4.535 3.960 0.001 0.000 0.292 215 G C -2.052 172.925 174.900 0.128 0.000 1.484 215 G CA -0.585 44.574 45.100 0.099 0.000 0.813 215 G HN 0.759 nan 8.290 nan 0.000 0.515 216 A N 0.347 123.149 122.820 -0.030 0.000 2.276 216 A HA 0.807 5.127 4.320 0.001 0.000 0.300 216 A C -1.102 176.355 177.584 -0.212 0.000 1.235 216 A CA -0.298 51.757 52.037 0.030 0.000 0.867 216 A CB 0.181 19.208 19.000 0.044 0.000 1.137 216 A HN 0.632 nan 8.150 nan 0.000 0.527 217 Y N 1.448 121.768 120.300 0.034 0.000 2.570 217 Y HA 0.420 4.970 4.550 0.000 0.000 0.345 217 Y C 0.265 176.158 175.900 -0.012 0.000 1.014 217 Y CA -0.949 57.074 58.100 -0.129 0.000 1.063 217 Y CB 2.295 40.467 38.460 -0.480 0.000 1.272 217 Y HN 0.677 nan 8.280 nan 0.000 0.477 218 N N 0.644 119.452 118.700 0.180 0.000 2.319 218 N HA 0.733 5.473 4.740 0.001 0.000 0.305 218 N C -0.690 174.784 175.510 -0.060 0.000 1.103 218 N CA -0.481 52.645 53.050 0.126 0.000 0.815 218 N CB 2.215 40.770 38.487 0.113 0.000 1.288 218 N HN 0.885 nan 8.380 nan 0.000 0.493 219 G N -0.919 107.894 108.800 0.023 0.000 2.350 219 G HA2 -0.016 3.944 3.960 0.001 0.000 0.305 219 G HA3 -0.016 3.944 3.960 0.001 0.000 0.305 219 G C 0.417 175.458 174.900 0.233 0.000 1.479 219 G CA -0.163 44.859 45.100 -0.129 0.000 0.949 219 G HN 0.415 nan 8.290 nan 0.000 0.651 220 T N -1.630 113.078 114.554 0.256 0.000 3.007 220 T HA -0.005 4.345 4.350 0.001 0.000 0.270 220 T C 2.348 177.136 174.700 0.146 0.000 1.107 220 T CA 2.131 64.358 62.100 0.211 0.000 1.118 220 T CB -0.098 68.866 68.868 0.161 0.000 0.889 220 T HN 0.526 nan 8.240 nan 0.000 0.506 221 S N 1.500 117.276 115.700 0.127 0.000 2.387 221 S HA -0.084 4.386 4.470 0.001 0.000 0.230 221 S C 1.816 176.487 174.600 0.119 0.000 1.035 221 S CA 1.650 59.938 58.200 0.147 0.000 1.014 221 S CB -0.412 62.951 63.200 0.272 0.000 0.836 221 S HN 0.396 nan 8.310 nan 0.000 0.466 222 M N 0.592 120.283 119.600 0.151 0.000 2.388 222 M HA 0.233 4.713 4.480 0.001 0.000 0.265 222 M C 2.101 178.572 176.300 0.285 0.000 1.088 222 M CA 0.770 56.196 55.300 0.210 0.000 1.134 222 M CB -0.691 32.063 32.600 0.257 0.000 1.384 222 M HN 0.295 nan 8.290 nan 0.000 0.447 223 A N -1.195 121.765 122.820 0.235 0.000 1.872 223 A HA -0.104 4.217 4.320 0.001 0.000 0.214 223 A C 2.342 180.053 177.584 0.212 0.000 1.187 223 A CA 1.836 54.003 52.037 0.217 0.000 0.614 223 A CB -1.123 17.955 19.000 0.131 0.000 0.826 223 A HN 0.412 nan 8.150 nan 0.000 0.442 224 S N 0.153 115.942 115.700 0.148 0.000 2.368 224 S HA -0.123 4.348 4.470 0.001 0.000 0.226 224 S C -0.060 174.602 174.600 0.103 0.000 1.044 224 S CA 1.913 60.179 58.200 0.109 0.000 1.062 224 S CB -0.839 62.414 63.200 0.089 0.000 0.931 224 S HN 0.509 nan 8.310 nan 0.000 0.440 225 P HA -0.048 nan 4.420 nan 0.000 0.226 225 P C 0.488 177.781 177.300 -0.012 0.000 1.153 225 P CA 1.216 64.325 63.100 0.016 0.000 0.777 225 P CB -0.301 31.374 31.700 -0.041 0.000 0.794 226 H N -0.264 118.817 119.070 0.019 0.000 2.353 226 H HA -0.080 4.476 4.556 0.000 0.000 0.300 226 H C 2.017 177.357 175.328 0.020 0.000 1.090 226 H CA 1.505 57.559 56.048 0.010 0.000 1.327 226 H CB -0.903 28.859 29.762 -0.000 0.000 1.383 226 H HN -0.084 nan 8.280 nan 0.000 0.508 227 V N 0.326 120.330 119.914 0.151 0.000 2.379 227 V HA -0.181 3.939 4.120 0.001 0.000 0.245 227 V C 2.525 178.663 176.094 0.074 0.000 1.044 227 V CA 1.426 63.784 62.300 0.097 0.000 1.036 227 V CB -0.889 30.983 31.823 0.082 0.000 0.664 227 V HN 0.563 nan 8.190 nan 0.000 0.453 228 A N 0.804 123.664 122.820 0.067 0.000 1.902 228 A HA -0.068 4.253 4.320 0.001 0.000 0.217 228 A C 2.423 180.039 177.584 0.054 0.000 1.181 228 A CA 1.893 53.966 52.037 0.059 0.000 0.623 228 A CB -1.237 17.796 19.000 0.055 0.000 0.818 228 A HN 0.509 nan 8.150 nan 0.000 0.443 229 G N -0.502 108.321 108.800 0.039 0.000 2.422 229 G HA2 -0.004 3.957 3.960 0.001 0.000 0.218 229 G HA3 -0.004 3.957 3.960 0.001 0.000 0.218 229 G C 1.714 176.647 174.900 0.055 0.000 1.146 229 G CA 1.443 46.565 45.100 0.036 0.000 0.769 229 G HN 0.796 nan 8.290 nan 0.000 0.547 230 A N 1.131 123.987 122.820 0.060 0.000 1.930 230 A HA 0.307 4.627 4.320 0.001 0.000 0.217 230 A C 2.809 180.430 177.584 0.061 0.000 1.175 230 A CA 2.102 54.174 52.037 0.058 0.000 0.627 230 A CB -0.725 18.310 19.000 0.058 0.000 0.815 230 A HN 0.763 nan 8.150 nan 0.000 0.443 231 A N -0.046 122.813 122.820 0.066 0.000 1.933 231 A HA 0.134 4.454 4.320 0.001 0.000 0.218 231 A C 2.487 180.114 177.584 0.072 0.000 1.175 231 A CA 2.102 54.184 52.037 0.074 0.000 0.628 231 A CB -0.962 18.081 19.000 0.072 0.000 0.814 231 A HN 1.033 nan 8.150 nan 0.000 0.444 232 A N -0.220 122.639 122.820 0.066 0.000 1.902 232 A HA -0.030 4.291 4.320 0.001 0.000 0.217 232 A C 2.170 179.787 177.584 0.054 0.000 1.181 232 A CA 1.433 53.507 52.037 0.062 0.000 0.623 232 A CB -0.611 18.428 19.000 0.066 0.000 0.818 232 A HN 0.474 nan 8.150 nan 0.000 0.443 233 L N -0.595 120.665 121.223 0.061 0.000 2.012 233 L HA -0.236 4.104 4.340 0.001 0.000 0.210 233 L C 2.543 179.410 176.870 -0.005 0.000 1.073 233 L CA 1.644 56.519 54.840 0.059 0.000 0.748 233 L CB -0.614 41.486 42.059 0.068 0.000 0.891 233 L HN 0.390 nan 8.230 nan 0.000 0.431 234 I N -0.391 120.185 120.570 0.010 0.000 2.163 234 I HA -0.334 3.836 4.170 0.001 0.000 0.243 234 I C 2.458 178.529 176.117 -0.077 0.000 1.085 234 I CA 1.405 62.701 61.300 -0.006 0.000 1.347 234 I CB -0.253 37.820 38.000 0.120 0.000 1.044 234 I HN 0.220 nan 8.210 nan 0.000 0.408 235 L N 0.354 121.573 121.223 -0.006 0.000 2.131 235 L HA -0.197 4.143 4.340 0.001 0.000 0.210 235 L C 2.787 179.604 176.870 -0.089 0.000 1.092 235 L CA 1.618 56.448 54.840 -0.016 0.000 0.759 235 L CB -0.586 41.500 42.059 0.044 0.000 0.903 235 L HN 0.393 nan 8.230 nan 0.000 0.435 236 S N -0.549 115.105 115.700 -0.076 0.000 2.423 236 S HA -0.235 4.236 4.470 0.001 0.000 0.231 236 S C 1.988 176.425 174.600 -0.271 0.000 1.014 236 S CA 1.127 59.293 58.200 -0.057 0.000 0.965 236 S CB -0.181 63.065 63.200 0.076 0.000 0.785 236 S HN 0.389 nan 8.310 nan 0.000 0.495 237 K N 0.392 120.418 120.400 -0.623 0.000 2.186 237 K HA 0.022 4.342 4.320 0.001 0.000 0.202 237 K C 0.120 176.024 176.600 -1.159 0.000 1.052 237 K CA 0.666 56.145 56.287 -1.345 0.000 0.965 237 K CB 0.098 31.750 32.500 -1.413 0.000 0.746 237 K HN 0.487 nan 8.250 nan 0.000 0.457 238 H N 0.137 118.804 119.070 -0.671 0.000 2.348 238 H HA 0.187 4.744 4.556 0.001 0.000 0.232 238 H C -2.289 172.800 175.328 -0.398 0.000 1.419 238 H CA -1.812 53.771 56.048 -0.775 0.000 1.416 238 H CB 1.528 30.182 29.762 -1.847 0.000 1.510 238 H HN 0.151 nan 8.280 nan 0.000 0.507 239 P HA -0.109 nan 4.420 nan 0.000 0.228 239 P C 0.965 178.286 177.300 0.034 0.000 1.151 239 P CA 0.964 64.041 63.100 -0.039 0.000 0.770 239 P CB 0.251 31.933 31.700 -0.031 0.000 0.786 240 N N -2.519 116.218 118.700 0.063 0.000 2.273 240 N HA -0.010 4.730 4.740 0.001 0.000 0.231 240 N C -0.632 175.056 175.510 0.296 0.000 1.134 240 N CA -0.571 52.564 53.050 0.141 0.000 0.856 240 N CB -0.573 37.979 38.487 0.108 0.000 1.068 240 N HN -0.052 nan 8.380 nan 0.000 0.510 241 W N 2.252 123.580 121.300 0.048 0.000 2.272 241 W HA 0.353 5.013 4.660 0.000 0.000 0.318 241 W C 0.943 177.472 176.519 0.017 0.000 1.255 241 W CA -0.962 56.398 57.345 0.024 0.000 1.200 241 W CB 0.586 30.056 29.460 0.016 0.000 1.170 241 W HN -0.025 nan 8.180 nan 0.000 0.549 242 T N 0.019 114.681 114.554 0.179 0.000 2.788 242 T HA 0.030 4.381 4.350 0.001 0.000 0.287 242 T C 1.344 176.097 174.700 0.088 0.000 1.007 242 T CA -0.284 61.873 62.100 0.096 0.000 1.005 242 T CB 0.732 69.619 68.868 0.032 0.000 1.012 242 T HN 0.445 nan 8.240 nan 0.000 0.530 243 N N 0.820 119.557 118.700 0.061 0.000 2.149 243 N HA -0.150 4.590 4.740 0.001 0.000 0.188 243 N C 1.542 177.064 175.510 0.021 0.000 1.019 243 N CA 1.907 54.987 53.050 0.050 0.000 0.857 243 N CB -1.777 36.734 38.487 0.040 0.000 0.997 243 N HN 0.684 nan 8.380 nan 0.000 0.426 244 T N 1.284 115.837 114.554 -0.001 0.000 2.665 244 T HA -0.173 4.177 4.350 0.001 0.000 0.268 244 T C 1.907 176.563 174.700 -0.073 0.000 1.035 244 T CA 1.703 63.785 62.100 -0.031 0.000 1.151 244 T CB -0.267 68.578 68.868 -0.038 0.000 0.862 244 T HN 0.410 nan 8.240 nan 0.000 0.438 245 Q N 0.054 119.788 119.800 -0.110 0.000 2.083 245 Q HA -0.024 4.316 4.340 0.001 0.000 0.198 245 Q C 2.632 178.515 176.000 -0.195 0.000 0.969 245 Q CA 0.947 56.592 55.803 -0.264 0.000 0.838 245 Q CB -0.309 28.141 28.738 -0.480 0.000 0.900 245 Q HN 0.341 nan 8.270 nan 0.000 0.436 246 V N 1.082 121.004 119.914 0.013 0.000 2.295 246 V HA -0.303 3.818 4.120 0.001 0.000 0.246 246 V C 2.354 178.455 176.094 0.013 0.000 1.049 246 V CA 2.153 64.519 62.300 0.111 0.000 1.024 246 V CB -0.589 31.327 31.823 0.156 0.000 0.648 246 V HN 0.327 nan 8.190 nan 0.000 0.447 247 R N 0.923 121.420 120.500 -0.007 0.000 2.073 247 R HA -0.186 4.155 4.340 0.001 0.000 0.234 247 R C 2.596 178.862 176.300 -0.058 0.000 1.134 247 R CA 2.117 58.207 56.100 -0.017 0.000 0.952 247 R CB -0.443 29.854 30.300 -0.005 0.000 0.850 247 R HN 0.671 nan 8.270 nan 0.000 0.433 248 S N 0.120 115.764 115.700 -0.094 0.000 2.382 248 S HA -0.191 4.279 4.470 0.001 0.000 0.228 248 S C 2.131 176.602 174.600 -0.215 0.000 1.027 248 S CA 1.384 59.510 58.200 -0.122 0.000 0.991 248 S CB -0.576 62.549 63.200 -0.125 0.000 0.823 248 S HN 0.569 nan 8.310 nan 0.000 0.469 249 S N 2.496 118.011 115.700 -0.309 0.000 2.382 249 S HA 0.017 4.488 4.470 0.001 0.000 0.228 249 S C 1.907 176.290 174.600 -0.361 0.000 1.027 249 S CA 1.094 58.936 58.200 -0.596 0.000 0.991 249 S CB -0.912 62.021 63.200 -0.445 0.000 0.823 249 S HN 0.513 nan 8.310 nan 0.000 0.469 250 L N 1.116 122.245 121.223 -0.156 0.000 2.056 250 L HA -0.007 4.333 4.340 0.001 0.000 0.207 250 L C 2.951 179.792 176.870 -0.048 0.000 1.078 250 L CA 1.604 56.401 54.840 -0.072 0.000 0.749 250 L CB -0.519 41.532 42.059 -0.012 0.000 0.901 250 L HN 0.362 nan 8.230 nan 0.000 0.433 251 E N 0.082 120.256 120.200 -0.044 0.000 2.106 251 E HA -0.175 4.175 4.350 0.001 0.000 0.192 251 E C 1.555 178.177 176.600 0.037 0.000 0.984 251 E CA 1.189 57.600 56.400 0.018 0.000 0.806 251 E CB -0.125 29.584 29.700 0.015 0.000 0.750 251 E HN 0.575 nan 8.360 nan 0.000 0.458 252 N N -0.225 118.408 118.700 -0.112 0.000 2.461 252 N HA -0.042 4.698 4.740 0.001 0.000 0.188 252 N C 0.725 175.919 175.510 -0.527 0.000 1.134 252 N CA 0.963 53.860 53.050 -0.255 0.000 0.878 252 N CB 0.433 38.816 38.487 -0.172 0.000 0.972 252 N HN 0.103 nan 8.380 nan 0.000 0.456 253 T N -2.752 111.639 114.554 -0.271 0.000 3.170 253 T HA 0.054 4.404 4.350 0.001 0.000 0.288 253 T C 0.673 175.425 174.700 0.085 0.000 0.992 253 T CA -0.562 61.451 62.100 -0.145 0.000 0.909 253 T CB -0.257 68.554 68.868 -0.095 0.000 1.133 253 T HN -0.014 nan 8.240 nan 0.000 0.530 254 T N 1.002 115.679 114.554 0.205 0.000 2.855 254 T HA 0.256 4.606 4.350 0.001 0.000 0.322 254 T C 0.168 175.044 174.700 0.293 0.000 1.088 254 T CA -0.143 62.096 62.100 0.231 0.000 1.104 254 T CB 0.329 69.323 68.868 0.209 0.000 0.996 254 T HN 0.145 nan 8.240 nan 0.000 0.549 255 T N 3.510 118.162 114.554 0.164 0.000 2.723 255 T HA 0.229 4.579 4.350 0.001 0.000 0.297 255 T C 0.491 175.224 174.700 0.054 0.000 0.925 255 T CA -0.688 61.490 62.100 0.129 0.000 1.030 255 T CB 0.257 69.178 68.868 0.088 0.000 0.905 255 T HN 0.425 nan 8.240 nan 0.000 0.502 256 K N 4.084 124.483 120.400 -0.000 0.000 2.382 256 K HA 0.316 4.637 4.320 0.001 0.000 0.275 256 K C 0.243 176.782 176.600 -0.101 0.000 1.009 256 K CA -0.091 56.148 56.287 -0.080 0.000 0.970 256 K CB 1.073 33.481 32.500 -0.155 0.000 0.934 256 K HN 0.498 nan 8.250 nan 0.000 0.479 257 L N 0.474 121.597 121.223 -0.167 0.000 2.704 257 L HA 0.360 4.700 4.340 0.001 0.000 0.218 257 L C 1.413 178.019 176.870 -0.440 0.000 1.767 257 L CA -0.450 54.162 54.840 -0.380 0.000 2.905 257 L CB -0.338 41.371 42.059 -0.583 0.000 2.715 257 L HN 0.735 nan 8.230 nan 0.000 0.759 258 G N -1.031 107.287 108.800 -0.804 0.000 2.582 258 G HA2 0.101 4.062 3.960 0.001 0.000 0.232 258 G HA3 0.101 4.062 3.960 0.001 0.000 0.232 258 G C -1.154 173.801 174.900 0.091 0.000 1.458 258 G CA -0.281 44.658 45.100 -0.268 0.000 1.062 258 G HN 0.460 nan 8.290 nan 0.000 0.566 259 D N -1.180 119.378 120.400 0.263 0.000 2.525 259 D HA 0.122 4.762 4.640 0.001 0.000 0.235 259 D C 1.962 178.468 176.300 0.342 0.000 1.137 259 D CA 0.809 54.987 54.000 0.298 0.000 0.868 259 D CB 0.871 41.904 40.800 0.390 0.000 1.180 259 D HN 0.251 nan 8.370 nan 0.000 0.465 260 S N 2.986 118.810 115.700 0.207 0.000 2.442 260 S HA -0.213 4.257 4.470 0.001 0.000 0.236 260 S C 1.846 176.509 174.600 0.104 0.000 1.007 260 S CA 0.214 58.503 58.200 0.149 0.000 0.965 260 S CB -0.446 62.805 63.200 0.084 0.000 0.773 260 S HN 0.644 nan 8.310 nan 0.000 0.504 261 F N 1.415 121.320 119.950 -0.075 0.000 2.216 261 F HA 0.004 4.531 4.527 0.000 0.000 0.300 261 F C 1.622 177.163 175.800 -0.432 0.000 1.085 261 F CA 1.132 58.953 58.000 -0.298 0.000 1.326 261 F CB -0.111 38.606 39.000 -0.472 0.000 1.027 261 F HN 0.169 nan 8.300 nan 0.000 0.497 262 Y N -3.220 117.161 120.300 0.136 0.000 2.524 262 Y HA 0.093 4.643 4.550 0.000 0.000 0.270 262 Y C 0.955 176.665 175.900 -0.316 0.000 1.094 262 Y CA 0.523 58.563 58.100 -0.100 0.000 1.276 262 Y CB -0.278 38.147 38.460 -0.058 0.000 1.130 262 Y HN -0.015 nan 8.280 nan 0.000 0.536 263 Y N -0.658 119.717 120.300 0.124 0.000 2.527 263 Y HA 0.398 4.948 4.550 0.001 0.000 0.247 263 Y C 1.700 177.609 175.900 0.015 0.000 1.138 263 Y CA -0.236 57.900 58.100 0.060 0.000 1.228 263 Y CB 0.383 38.885 38.460 0.069 0.000 1.252 263 Y HN 0.116 nan 8.280 nan 0.000 0.531 264 G N 1.418 110.278 108.800 0.099 0.000 2.627 264 G HA2 -0.428 3.532 3.960 0.001 0.000 0.312 264 G HA3 -0.428 3.532 3.960 0.001 0.000 0.312 264 G C 1.050 175.999 174.900 0.081 0.000 1.299 264 G CA 0.843 45.975 45.100 0.054 0.000 0.989 264 G HN 0.407 nan 8.290 nan 0.000 0.547 265 K N 1.833 122.270 120.400 0.062 0.000 2.486 265 K HA 0.391 4.711 4.320 0.001 0.000 0.194 265 K C 1.343 177.973 176.600 0.049 0.000 1.033 265 K CA 0.909 57.224 56.287 0.047 0.000 1.004 265 K CB -0.166 32.385 32.500 0.085 0.000 0.798 265 K HN 1.740 nan 8.250 nan 0.000 0.495 266 G N 1.181 110.037 108.800 0.093 0.000 2.447 266 G HA2 -0.185 3.776 3.960 0.001 0.000 0.220 266 G HA3 -0.185 3.776 3.960 0.001 0.000 0.220 266 G C -1.628 173.332 174.900 0.100 0.000 1.261 266 G CA -0.835 44.321 45.100 0.094 0.000 1.000 266 G HN 0.075 nan 8.290 nan 0.000 0.515 267 L N 1.434 122.707 121.223 0.084 0.000 2.331 267 L HA 0.676 5.016 4.340 0.001 0.000 0.278 267 L C 1.234 178.142 176.870 0.063 0.000 1.106 267 L CA -0.443 54.438 54.840 0.070 0.000 0.824 267 L CB 0.412 42.505 42.059 0.056 0.000 1.142 267 L HN 0.890 nan 8.230 nan 0.000 0.443 268 I N 1.993 122.592 120.570 0.049 0.000 2.892 268 I HA 0.248 4.419 4.170 0.001 0.000 0.287 268 I C -0.034 176.098 176.117 0.026 0.000 1.205 268 I CA 0.125 61.450 61.300 0.042 0.000 1.409 268 I CB 0.299 38.322 38.000 0.038 0.000 1.367 268 I HN 0.763 nan 8.210 nan 0.000 0.597 269 N N 4.705 123.413 118.700 0.014 0.000 2.609 269 N HA 0.145 4.885 4.740 0.001 0.000 0.268 269 N C -0.143 175.352 175.510 -0.024 0.000 1.106 269 N CA -0.599 52.441 53.050 -0.016 0.000 0.823 269 N CB 1.808 40.274 38.487 -0.035 0.000 1.263 269 N HN 0.680 nan 8.380 nan 0.000 0.533 270 V N 3.546 123.449 119.914 -0.019 0.000 2.667 270 V HA -0.101 4.019 4.120 0.001 0.000 0.252 270 V C 2.149 178.233 176.094 -0.016 0.000 1.065 270 V CA 2.002 64.297 62.300 -0.008 0.000 1.083 270 V CB -0.276 31.546 31.823 -0.000 0.000 0.692 270 V HN 0.776 nan 8.190 nan 0.000 0.468 271 Q N 0.069 119.843 119.800 -0.043 0.000 2.030 271 Q HA -0.218 4.122 4.340 0.001 0.000 0.204 271 Q C 2.226 178.208 176.000 -0.030 0.000 0.986 271 Q CA 2.466 58.242 55.803 -0.046 0.000 0.843 271 Q CB -0.400 28.293 28.738 -0.075 0.000 0.904 271 Q HN 0.699 nan 8.270 nan 0.000 0.420 272 A N 0.656 123.437 122.820 -0.065 0.000 1.902 272 A HA -0.093 4.227 4.320 0.001 0.000 0.217 272 A C 2.294 179.924 177.584 0.075 0.000 1.181 272 A CA 1.656 53.680 52.037 -0.022 0.000 0.623 272 A CB -0.999 17.960 19.000 -0.068 0.000 0.818 272 A HN 0.584 nan 8.150 nan 0.000 0.443 273 A N -0.266 122.566 122.820 0.020 0.000 1.940 273 A HA 0.154 4.475 4.320 0.001 0.000 0.219 273 A C 2.226 179.934 177.584 0.207 0.000 1.176 273 A CA 1.945 53.976 52.037 -0.011 0.000 0.631 273 A CB -0.740 18.245 19.000 -0.025 0.000 0.814 273 A HN 1.148 nan 8.150 nan 0.000 0.446 274 A N -1.363 121.556 122.820 0.164 0.000 2.278 274 A HA 0.259 4.580 4.320 0.001 0.000 0.212 274 A C 0.933 178.628 177.584 0.185 0.000 1.213 274 A CA -0.094 52.047 52.037 0.174 0.000 0.840 274 A CB -0.085 18.932 19.000 0.028 0.000 0.866 274 A HN 0.469 nan 8.150 nan 0.000 0.489 275 Q N -0.570 119.334 119.800 0.174 0.000 2.318 275 Q HA 0.190 4.531 4.340 0.001 0.000 0.222 275 Q C 0.670 176.653 176.000 -0.028 0.000 1.003 275 Q CA -0.413 55.394 55.803 0.007 0.000 0.936 275 Q CB 0.263 29.019 28.738 0.030 0.000 1.204 275 Q HN 0.553 nan 8.270 nan 0.000 0.524 276 H N 0.130 119.159 119.070 -0.067 0.000 2.321 276 H HA -0.050 4.506 4.556 0.001 0.000 0.300 276 H C 0.102 175.003 175.328 -0.711 0.000 1.087 276 H CA 1.242 57.086 56.048 -0.339 0.000 1.319 276 H CB 0.101 29.551 29.762 -0.519 0.000 1.379 276 H HN 0.493 nan 8.280 nan 0.000 0.501 277 H N -0.355 118.646 119.070 -0.117 0.000 2.459 277 H HA 0.329 4.885 4.556 0.001 0.000 0.332 277 H C -0.391 174.826 175.328 -0.186 0.000 1.094 277 H CA -0.394 55.544 56.048 -0.184 0.000 1.224 277 H CB 0.945 30.719 29.762 0.021 0.000 1.449 277 H HN 0.298 nan 8.280 nan 0.000 0.484 278 H N 2.981 122.130 119.070 0.132 0.000 2.466 278 H HA 0.332 4.888 4.556 0.001 0.000 0.338 278 H C -0.194 175.133 175.328 -0.001 0.000 1.091 278 H CA -0.827 55.208 56.048 -0.022 0.000 1.207 278 H CB 1.143 30.863 29.762 -0.070 0.000 1.466 278 H HN 0.742 nan 8.280 nan 0.000 0.493 279 H N 0.166 119.278 119.070 0.071 0.000 2.981 279 H HA 0.251 4.807 4.556 0.001 0.000 0.327 279 H C -1.027 174.222 175.328 -0.131 0.000 1.342 279 H CA -1.000 54.995 56.048 -0.087 0.000 1.123 279 H CB 0.963 30.685 29.762 -0.067 0.000 1.851 279 H HN 0.597 nan 8.280 nan 0.000 0.531 280 H N 0.957 120.120 119.070 0.156 0.000 2.629 280 H HA 0.237 4.793 4.556 0.001 0.000 0.357 280 H C 0.299 175.665 175.328 0.064 0.000 1.121 280 H CA 0.150 56.270 56.048 0.121 0.000 1.406 280 H CB 0.946 30.760 29.762 0.086 0.000 1.456 280 H HN 0.540 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.200 119.070 0.217 0.000 2.539 281 H HA 0.000 4.556 4.556 0.001 0.000 0.296 281 H CA 0.000 56.146 56.048 0.163 0.000 1.023 281 H CB 0.000 29.828 29.762 0.111 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496