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 2wn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTQGLVQLL ANAQCHLRTS TNYNGVHTQF NSALNYKNNG TNTIDGSEAW DATA SEQUENCE CSSIVDTNQY IVAGCEVPRT FMCVALQGRG DADQWVTSYK IRYSLDNVSW DATA SEQUENCE FEYRNGAAVT GVTDRNTVVN HFFDTPIRAR SIAIHPLTWN GHISLRCEFY DATA SEQUENCE TQPVQSSVTQ VGADIYTGDN CALNTGSGKR EVVVPVKFQF EFATLPKVAL DATA SEQUENCE NFDQIDCTDA TNQTRIGVQP RNITTKGFDC VFYTWNENKV YSLRADYIAT DATA SEQUENCE ALE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 S N 0.686 116.375 115.700 -0.018 0.000 2.419 2 S HA -0.066 4.406 4.470 0.004 0.000 0.233 2 S C 1.503 176.146 174.600 0.073 0.000 1.016 2 S CA 1.761 59.958 58.200 -0.005 0.000 0.974 2 S CB -0.863 62.360 63.200 0.038 0.000 0.786 2 S HN 0.611 nan 8.310 nan 0.000 0.492 3 T N -0.037 114.511 114.554 -0.010 0.000 3.174 3 T HA 0.240 4.593 4.350 0.004 0.000 0.269 3 T C 0.360 175.063 174.700 0.006 0.000 1.017 3 T CA -0.703 61.353 62.100 -0.072 0.000 0.899 3 T CB -0.470 68.086 68.868 -0.521 0.000 1.077 3 T HN 0.683 nan 8.240 nan 0.000 0.552 4 Q N 0.979 120.789 119.800 0.017 0.000 2.304 4 Q HA 0.380 4.722 4.340 0.004 0.000 0.301 4 Q C 1.274 177.299 176.000 0.041 0.000 1.063 4 Q CA 0.657 56.477 55.803 0.029 0.000 0.947 4 Q CB -0.093 28.654 28.738 0.014 0.000 1.201 4 Q HN 0.444 nan 8.270 nan 0.000 0.389 5 G N 2.273 111.101 108.800 0.047 0.000 2.199 5 G HA2 -0.262 3.700 3.960 0.004 0.000 0.254 5 G HA3 -0.262 3.700 3.960 0.004 0.000 0.254 5 G C -0.011 174.924 174.900 0.059 0.000 0.982 5 G CA 0.191 45.317 45.100 0.044 0.000 0.632 5 G HN 0.546 nan 8.290 nan 0.000 0.529 6 L N 0.740 122.018 121.223 0.091 0.000 2.379 6 L HA 0.638 4.980 4.340 0.004 0.000 0.269 6 L C 0.863 177.811 176.870 0.130 0.000 1.084 6 L CA -1.256 53.657 54.840 0.121 0.000 0.802 6 L CB 1.629 43.798 42.059 0.184 0.000 1.175 6 L HN -0.086 nan 8.230 nan 0.000 0.448 7 V N 1.751 121.716 119.914 0.085 0.000 2.488 7 V HA 0.076 4.198 4.120 0.004 0.000 0.277 7 V C 0.146 176.256 176.094 0.026 0.000 1.046 7 V CA -0.378 61.947 62.300 0.042 0.000 0.986 7 V CB 0.983 32.800 31.823 -0.011 0.000 0.989 7 V HN 0.715 nan 8.190 nan 0.000 0.475 8 Q N 4.484 124.281 119.800 -0.005 0.000 2.389 8 Q HA 0.302 4.644 4.340 0.004 0.000 0.244 8 Q C 0.853 176.798 176.000 -0.091 0.000 1.056 8 Q CA -0.213 55.503 55.803 -0.145 0.000 0.908 8 Q CB 0.993 29.687 28.738 -0.074 0.000 1.273 8 Q HN 0.691 nan 8.270 nan 0.000 0.471 9 L N 1.817 122.991 121.223 -0.082 0.000 1.994 9 L HA -0.243 4.099 4.340 0.004 0.000 0.208 9 L C 1.541 178.424 176.870 0.022 0.000 1.071 9 L CA 1.067 55.908 54.840 0.002 0.000 0.745 9 L CB -0.200 41.911 42.059 0.087 0.000 0.892 9 L HN 0.624 nan 8.230 nan 0.000 0.431 10 L N -0.239 120.999 121.223 0.025 0.000 2.056 10 L HA -0.115 4.227 4.340 0.004 0.000 0.207 10 L C 2.771 179.652 176.870 0.018 0.000 1.078 10 L CA 1.857 56.716 54.840 0.033 0.000 0.749 10 L CB -1.109 40.969 42.059 0.033 0.000 0.901 10 L HN 0.153 nan 8.230 nan 0.000 0.433 11 A N -0.509 122.309 122.820 -0.003 0.000 1.908 11 A HA -0.213 4.109 4.320 0.004 0.000 0.218 11 A C 1.999 179.594 177.584 0.018 0.000 1.181 11 A CA 1.896 53.940 52.037 0.012 0.000 0.627 11 A CB -0.627 18.377 19.000 0.007 0.000 0.818 11 A HN 0.545 nan 8.150 nan 0.000 0.445 12 N N -0.469 118.238 118.700 0.011 0.000 2.461 12 N HA 0.204 4.946 4.740 0.004 0.000 0.188 12 N C 0.694 176.217 175.510 0.020 0.000 1.134 12 N CA 0.798 53.857 53.050 0.014 0.000 0.878 12 N CB 0.042 38.534 38.487 0.008 0.000 0.972 12 N HN 0.601 nan 8.380 nan 0.000 0.456 13 A N 0.825 123.661 122.820 0.027 0.000 2.822 13 A HA -0.199 4.123 4.320 0.004 0.000 0.287 13 A C 1.235 178.841 177.584 0.037 0.000 1.479 13 A CA 0.677 52.736 52.037 0.036 0.000 0.779 13 A CB -1.561 17.460 19.000 0.036 0.000 1.022 13 A HN 0.292 nan 8.150 nan 0.000 0.532 14 Q N -1.520 118.299 119.800 0.032 0.000 2.403 14 Q HA 0.144 4.486 4.340 0.004 0.000 0.203 14 Q C 0.850 176.876 176.000 0.043 0.000 0.932 14 Q CA 1.275 57.095 55.803 0.028 0.000 0.945 14 Q CB 0.094 28.836 28.738 0.008 0.000 1.045 14 Q HN 1.352 nan 8.270 nan 0.000 0.511 15 C N -2.043 117.292 119.300 0.059 0.000 2.889 15 C HA 0.667 5.130 4.460 0.004 0.000 0.307 15 C C -0.029 175.017 174.990 0.094 0.000 1.251 15 C CA -1.395 57.669 59.018 0.076 0.000 1.593 15 C CB 1.024 28.806 27.740 0.071 0.000 2.104 15 C HN 0.372 nan 8.230 nan 0.000 0.476 16 H N 0.437 119.523 119.070 0.026 0.000 2.525 16 H HA 0.707 5.265 4.556 0.003 0.000 0.339 16 H C -0.931 174.399 175.328 0.003 0.000 1.109 16 H CA -0.222 55.837 56.048 0.018 0.000 1.352 16 H CB 0.626 30.397 29.762 0.015 0.000 1.461 16 H HN 0.737 nan 8.280 nan 0.000 0.533 17 L N 5.822 126.640 121.223 -0.675 0.000 2.325 17 L HA 0.469 4.812 4.340 0.004 0.000 0.281 17 L C -0.095 176.433 176.870 -0.569 0.000 1.004 17 L CA -0.595 53.972 54.840 -0.455 0.000 0.823 17 L CB 1.440 43.307 42.059 -0.320 0.000 1.236 17 L HN 0.562 nan 8.230 nan 0.000 0.415 18 R N 1.838 122.173 120.500 -0.274 0.000 2.562 18 R HA 0.671 5.013 4.340 0.004 0.000 0.298 18 R C -0.693 175.460 176.300 -0.246 0.000 0.961 18 R CA -0.332 55.669 56.100 -0.164 0.000 0.881 18 R CB 1.864 32.194 30.300 0.049 0.000 1.159 18 R HN 0.718 nan 8.270 nan 0.000 0.450 19 T N -0.161 114.190 114.554 -0.338 0.000 2.932 19 T HA 0.213 4.566 4.350 0.004 0.000 0.289 19 T C 1.212 175.662 174.700 -0.417 0.000 1.039 19 T CA -0.406 61.373 62.100 -0.534 0.000 1.024 19 T CB 1.760 70.188 68.868 -0.734 0.000 1.090 19 T HN 0.610 nan 8.240 nan 0.000 0.496 20 S N 1.208 116.488 115.700 -0.701 0.000 2.345 20 S HA 0.102 4.574 4.470 0.004 0.000 0.220 20 S C 1.088 175.550 174.600 -0.230 0.000 1.031 20 S CA 0.945 58.728 58.200 -0.695 0.000 0.996 20 S CB -0.988 61.611 63.200 -1.001 0.000 0.882 20 S HN 1.359 nan 8.310 nan 0.000 0.445 21 T N -0.729 113.793 114.554 -0.052 0.000 2.843 21 T HA 0.633 4.986 4.350 0.004 0.000 0.302 21 T C -1.821 173.015 174.700 0.227 0.000 1.232 21 T CA -1.120 61.002 62.100 0.035 0.000 1.009 21 T CB 1.667 70.530 68.868 -0.008 0.000 1.254 21 T HN 0.160 nan 8.240 nan 0.000 0.504 22 N N 0.437 119.230 118.700 0.156 0.000 2.296 22 N HA 0.308 5.050 4.740 0.004 0.000 0.294 22 N C -0.130 175.440 175.510 0.100 0.000 1.033 22 N CA -0.717 52.463 53.050 0.216 0.000 0.839 22 N CB 1.887 40.480 38.487 0.177 0.000 1.395 22 N HN 0.753 nan 8.380 nan 0.000 0.479 23 Y N 2.631 122.886 120.300 -0.076 0.000 2.114 23 Y HA -0.273 4.279 4.550 0.004 0.000 0.282 23 Y C 0.701 176.491 175.900 -0.184 0.000 1.165 23 Y CA 1.982 59.958 58.100 -0.206 0.000 1.148 23 Y CB 0.240 38.419 38.460 -0.468 0.000 0.972 23 Y HN 0.801 nan 8.280 nan 0.000 0.504 24 N N -3.212 115.464 118.700 -0.040 0.000 3.449 24 N HA 0.174 4.917 4.740 0.004 0.000 0.312 24 N C 0.683 176.267 175.510 0.123 0.000 1.557 24 N CA -0.082 52.953 53.050 -0.025 0.000 0.864 24 N CB 0.096 38.520 38.487 -0.104 0.000 1.799 24 N HN -0.034 nan 8.380 nan 0.000 0.554 25 G N -1.057 107.805 108.800 0.103 0.000 2.679 25 G HA2 0.084 4.047 3.960 0.004 0.000 0.212 25 G HA3 0.084 4.047 3.960 0.004 0.000 0.212 25 G C 0.766 175.765 174.900 0.164 0.000 1.137 25 G CA 1.069 46.237 45.100 0.114 0.000 0.787 25 G HN 0.950 nan 8.290 nan 0.000 0.534 26 V N -3.283 116.765 119.914 0.223 0.000 3.085 26 V HA 0.458 4.580 4.120 0.004 0.000 0.345 26 V C 0.404 176.533 176.094 0.058 0.000 1.397 26 V CA -0.512 61.884 62.300 0.159 0.000 1.165 26 V CB -0.695 31.190 31.823 0.104 0.000 1.153 26 V HN 0.193 nan 8.190 nan 0.000 0.495 27 H N 0.582 119.714 119.070 0.104 0.000 2.575 27 H HA 0.406 4.964 4.556 0.003 0.000 0.256 27 H C 1.080 176.490 175.328 0.137 0.000 1.162 27 H CA 0.465 56.563 56.048 0.083 0.000 0.969 27 H CB 0.427 30.235 29.762 0.077 0.000 1.796 27 H HN 0.641 nan 8.280 nan 0.000 0.607 28 T N -1.866 112.809 114.554 0.201 0.000 2.849 28 T HA 0.008 4.360 4.350 0.004 0.000 0.276 28 T C 1.635 176.393 174.700 0.097 0.000 0.971 28 T CA -0.803 61.386 62.100 0.148 0.000 0.949 28 T CB 1.104 69.903 68.868 -0.115 0.000 1.093 28 T HN 0.326 nan 8.240 nan 0.000 0.545 29 Q N -0.185 119.539 119.800 -0.126 0.000 2.439 29 Q HA -0.095 4.247 4.340 0.004 0.000 0.211 29 Q C 1.401 177.340 176.000 -0.101 0.000 0.978 29 Q CA 1.150 56.833 55.803 -0.199 0.000 0.897 29 Q CB -0.701 27.805 28.738 -0.386 0.000 0.956 29 Q HN 0.673 nan 8.270 nan 0.000 0.483 30 F N 2.295 122.177 119.950 -0.112 0.000 2.333 30 F HA -0.071 4.458 4.527 0.003 0.000 0.300 30 F C 1.115 176.725 175.800 -0.318 0.000 1.083 30 F CA 0.673 58.588 58.000 -0.142 0.000 1.395 30 F CB -0.353 38.597 39.000 -0.083 0.000 1.056 30 F HN 0.200 nan 8.300 nan 0.000 0.529 31 N N -0.970 117.590 118.700 -0.234 0.000 2.276 31 N HA 0.004 4.746 4.740 0.004 0.000 0.212 31 N C 1.469 176.669 175.510 -0.517 0.000 1.127 31 N CA 0.624 53.171 53.050 -0.838 0.000 0.834 31 N CB -0.227 37.926 38.487 -0.557 0.000 1.014 31 N HN 0.174 nan 8.380 nan 0.000 0.491 32 S N -1.322 114.258 115.700 -0.200 0.000 2.517 32 S HA 0.319 4.791 4.470 0.004 0.000 0.214 32 S C 1.021 175.623 174.600 0.004 0.000 0.991 32 S CA -0.526 57.659 58.200 -0.026 0.000 0.906 32 S CB 0.183 63.384 63.200 0.001 0.000 0.789 32 S HN 0.225 nan 8.310 nan 0.000 0.513 33 A N 2.163 124.988 122.820 0.007 0.000 2.498 33 A HA 0.502 4.824 4.320 0.004 0.000 0.239 33 A C 0.164 177.803 177.584 0.092 0.000 1.068 33 A CA -0.491 51.580 52.037 0.055 0.000 0.766 33 A CB -0.233 18.819 19.000 0.086 0.000 1.003 33 A HN 0.518 nan 8.150 nan 0.000 0.497 34 L N 2.455 123.707 121.223 0.047 0.000 2.559 34 L HA -0.027 4.315 4.340 0.004 0.000 0.282 34 L C 0.810 177.733 176.870 0.089 0.000 1.232 34 L CA 1.357 56.231 54.840 0.057 0.000 0.885 34 L CB -0.423 41.655 42.059 0.031 0.000 1.131 34 L HN 0.873 nan 8.230 nan 0.000 0.498 35 N N 1.861 120.616 118.700 0.091 0.000 2.828 35 N HA -0.338 4.404 4.740 0.004 0.000 0.248 35 N C -0.330 175.235 175.510 0.092 0.000 1.044 35 N CA 1.147 54.242 53.050 0.075 0.000 0.851 35 N CB -1.839 36.678 38.487 0.051 0.000 1.136 35 N HN 0.690 nan 8.380 nan 0.000 0.572 36 Y N 2.021 122.334 120.300 0.022 0.000 2.717 36 Y HA 0.106 4.657 4.550 0.002 0.000 0.330 36 Y C 0.445 176.355 175.900 0.016 0.000 1.217 36 Y CA 0.693 58.806 58.100 0.022 0.000 1.506 36 Y CB 0.444 38.925 38.460 0.034 0.000 1.268 36 Y HN -0.041 nan 8.280 nan 0.000 0.561 37 K N 5.348 125.363 120.400 -0.642 0.000 2.464 37 K HA 0.312 4.634 4.320 0.004 0.000 0.253 37 K C -0.993 175.188 176.600 -0.699 0.000 0.933 37 K CA -1.085 54.898 56.287 -0.507 0.000 0.801 37 K CB 1.503 33.867 32.500 -0.228 0.000 1.271 37 K HN 0.813 nan 8.250 nan 0.000 0.430 38 N N 0.151 118.582 118.700 -0.448 0.000 3.369 38 N HA 0.167 4.909 4.740 0.004 0.000 0.362 38 N C -0.951 174.476 175.510 -0.139 0.000 1.523 38 N CA -0.781 52.089 53.050 -0.301 0.000 0.684 38 N CB 0.032 38.418 38.487 -0.169 0.000 1.796 38 N HN 0.303 nan 8.380 nan 0.000 0.641 39 N N -0.772 117.883 118.700 -0.074 0.000 2.439 39 N HA 0.244 4.987 4.740 0.004 0.000 0.243 39 N C 0.648 176.138 175.510 -0.033 0.000 1.088 39 N CA -0.005 53.018 53.050 -0.046 0.000 0.940 39 N CB 0.357 38.830 38.487 -0.025 0.000 1.180 39 N HN 0.726 nan 8.380 nan 0.000 0.505 40 G N 1.492 110.271 108.800 -0.035 0.000 2.679 40 G HA2 -0.173 3.789 3.960 0.004 0.000 0.212 40 G HA3 -0.173 3.789 3.960 0.004 0.000 0.212 40 G C 1.198 176.090 174.900 -0.013 0.000 1.137 40 G CA 1.050 46.136 45.100 -0.023 0.000 0.787 40 G HN 0.641 nan 8.290 nan 0.000 0.534 41 T N -3.252 111.294 114.554 -0.013 0.000 3.060 41 T HA 0.177 4.529 4.350 0.004 0.000 0.249 41 T C 0.589 175.287 174.700 -0.002 0.000 1.079 41 T CA -0.299 61.797 62.100 -0.007 0.000 1.013 41 T CB 0.279 69.143 68.868 -0.007 0.000 0.975 41 T HN 0.065 nan 8.240 nan 0.000 0.518 42 N N 1.398 120.097 118.700 -0.002 0.000 2.410 42 N HA 0.257 4.999 4.740 0.004 0.000 0.287 42 N C 0.902 176.417 175.510 0.008 0.000 1.044 42 N CA -0.069 52.983 53.050 0.004 0.000 0.881 42 N CB 2.314 40.803 38.487 0.004 0.000 1.405 42 N HN 0.222 nan 8.380 nan 0.000 0.490 43 T N 0.390 114.953 114.554 0.014 0.000 3.035 43 T HA -0.066 4.286 4.350 0.004 0.000 0.268 43 T C 1.873 176.590 174.700 0.028 0.000 1.109 43 T CA 0.759 62.871 62.100 0.021 0.000 1.119 43 T CB -0.399 68.486 68.868 0.028 0.000 0.900 43 T HN 0.643 nan 8.240 nan 0.000 0.503 44 I N 1.040 121.627 120.570 0.029 0.000 2.830 44 I HA 0.005 4.177 4.170 0.004 0.000 0.263 44 I C 1.597 177.740 176.117 0.042 0.000 1.230 44 I CA 1.340 62.663 61.300 0.039 0.000 1.480 44 I CB -0.460 37.560 38.000 0.034 0.000 1.095 44 I HN 0.085 nan 8.210 nan 0.000 0.455 45 D N 1.073 121.493 120.400 0.033 0.000 2.340 45 D HA 0.235 4.877 4.640 0.004 0.000 0.220 45 D C 1.190 177.505 176.300 0.026 0.000 1.039 45 D CA 0.724 54.751 54.000 0.044 0.000 0.866 45 D CB -0.044 40.786 40.800 0.050 0.000 0.913 45 D HN 0.563 nan 8.370 nan 0.000 0.523 46 G N 0.771 109.555 108.800 -0.026 0.000 2.512 46 G HA2 -0.197 3.765 3.960 0.004 0.000 0.240 46 G HA3 -0.197 3.765 3.960 0.004 0.000 0.240 46 G C -0.125 174.639 174.900 -0.226 0.000 1.246 46 G CA 0.153 45.136 45.100 -0.194 0.000 0.919 46 G HN 0.875 nan 8.290 nan 0.000 0.577 47 S N -0.326 115.103 115.700 -0.452 0.000 2.616 47 S HA 0.624 5.097 4.470 0.004 0.000 0.277 47 S C 0.122 174.746 174.600 0.039 0.000 1.234 47 S CA 0.045 58.102 58.200 -0.239 0.000 1.028 47 S CB 1.938 64.945 63.200 -0.323 0.000 0.988 47 S HN 0.681 nan 8.310 nan 0.000 0.522 48 E N 1.129 121.398 120.200 0.115 0.000 2.261 48 E HA 0.515 4.867 4.350 0.004 0.000 0.308 48 E C -0.145 176.580 176.600 0.208 0.000 1.400 48 E CA -0.315 56.261 56.400 0.293 0.000 1.542 48 E CB -0.039 29.758 29.700 0.162 0.000 1.369 48 E HN 0.753 nan 8.360 nan 0.000 0.493 49 A N 1.191 124.080 122.820 0.116 0.000 2.549 49 A HA 0.213 4.535 4.320 0.004 0.000 0.297 49 A C -2.130 175.490 177.584 0.059 0.000 0.983 49 A CA -1.055 51.026 52.037 0.073 0.000 0.654 49 A CB 0.183 19.212 19.000 0.049 0.000 1.319 49 A HN 0.379 nan 8.150 nan 0.000 0.428 50 W N 1.747 123.016 121.300 -0.052 0.000 2.266 50 W HA 0.583 5.245 4.660 0.002 0.000 0.317 50 W C -0.707 175.818 176.519 0.010 0.000 1.310 50 W CA -0.439 56.884 57.345 -0.038 0.000 1.207 50 W CB 0.822 30.241 29.460 -0.069 0.000 1.199 50 W HN 0.758 nan 8.180 nan 0.000 0.544 51 C N 6.052 124.932 119.300 -0.700 0.000 2.441 51 C HA 0.577 5.039 4.460 0.004 0.000 0.318 51 C C 0.661 175.177 174.990 -0.791 0.000 1.222 51 C CA -0.789 57.788 59.018 -0.735 0.000 1.474 51 C CB 0.540 28.090 27.740 -0.317 0.000 2.125 51 C HN 0.748 nan 8.230 nan 0.000 0.479 52 S N 1.688 116.894 115.700 -0.823 0.000 2.600 52 S HA 0.271 4.743 4.470 0.004 0.000 0.265 52 S C 1.006 175.609 174.600 0.005 0.000 1.325 52 S CA 0.302 58.276 58.200 -0.377 0.000 1.002 52 S CB 0.900 63.830 63.200 -0.450 0.000 0.921 52 S HN 1.066 nan 8.310 nan 0.000 0.554 53 S N 0.802 116.517 115.700 0.024 0.000 2.475 53 S HA 0.267 4.739 4.470 0.004 0.000 0.224 53 S C 0.487 175.088 174.600 0.001 0.000 1.042 53 S CA -0.360 57.884 58.200 0.073 0.000 0.935 53 S CB -0.626 62.563 63.200 -0.019 0.000 0.801 53 S HN 0.684 nan 8.310 nan 0.000 0.509 54 I N 2.542 123.064 120.570 -0.080 0.000 2.353 54 I HA 0.358 4.530 4.170 0.004 0.000 0.293 54 I C -1.018 174.952 176.117 -0.246 0.000 0.992 54 I CA -0.831 60.400 61.300 -0.114 0.000 1.268 54 I CB 1.924 39.872 38.000 -0.086 0.000 1.387 54 I HN -0.007 nan 8.210 nan 0.000 0.478 55 V N 5.999 125.756 119.914 -0.260 0.000 2.277 55 V HA 0.332 4.455 4.120 0.004 0.000 0.269 55 V C -0.573 175.394 176.094 -0.212 0.000 1.036 55 V CA -0.253 61.778 62.300 -0.449 0.000 0.821 55 V CB 0.431 31.970 31.823 -0.473 0.000 1.052 55 V HN 0.889 nan 8.190 nan 0.000 0.462 56 D N 2.199 122.457 120.400 -0.238 0.000 2.768 56 D HA 0.178 4.820 4.640 0.004 0.000 0.327 56 D C 0.575 176.933 176.300 0.098 0.000 1.302 56 D CA 0.099 54.130 54.000 0.052 0.000 0.897 56 D CB 1.356 42.186 40.800 0.049 0.000 1.420 56 D HN 0.253 nan 8.370 nan 0.000 0.494 57 T N -2.622 112.078 114.554 0.244 0.000 3.272 57 T HA 0.194 4.546 4.350 0.004 0.000 0.250 57 T C 0.124 174.954 174.700 0.216 0.000 1.082 57 T CA -0.223 62.051 62.100 0.290 0.000 0.968 57 T CB -0.658 68.372 68.868 0.269 0.000 1.015 57 T HN 0.345 nan 8.240 nan 0.000 0.563 58 N N 1.136 119.926 118.700 0.151 0.000 2.187 58 N HA 0.115 4.858 4.740 0.004 0.000 0.212 58 N C -0.031 175.584 175.510 0.175 0.000 1.152 58 N CA -0.106 53.053 53.050 0.181 0.000 0.872 58 N CB 0.494 39.053 38.487 0.120 0.000 1.025 58 N HN 0.473 nan 8.380 nan 0.000 0.514 59 Q N 0.787 120.639 119.800 0.087 0.000 2.256 59 Q HA 0.339 4.681 4.340 0.004 0.000 0.232 59 Q C -0.385 175.636 176.000 0.036 0.000 0.965 59 Q CA -0.323 55.464 55.803 -0.027 0.000 0.908 59 Q CB 1.085 29.793 28.738 -0.050 0.000 1.209 59 Q HN 0.289 nan 8.270 nan 0.000 0.489 60 Y N -2.285 118.003 120.300 -0.019 0.000 2.662 60 Y HA 0.645 5.198 4.550 0.004 0.000 0.334 60 Y C -1.631 174.021 175.900 -0.413 0.000 1.185 60 Y CA -1.237 56.687 58.100 -0.293 0.000 1.074 60 Y CB 0.961 38.928 38.460 -0.822 0.000 1.330 60 Y HN 0.547 nan 8.280 nan 0.000 0.458 61 I N 2.771 123.188 120.570 -0.255 0.000 2.436 61 I HA 0.708 4.880 4.170 0.004 0.000 0.289 61 I C -1.526 174.553 176.117 -0.064 0.000 1.010 61 I CA -1.075 59.983 61.300 -0.404 0.000 1.098 61 I CB 1.387 38.993 38.000 -0.656 0.000 1.266 61 I HN 0.616 nan 8.210 nan 0.000 0.434 62 V N 7.254 127.152 119.914 -0.027 0.000 2.435 62 V HA 0.681 4.803 4.120 0.004 0.000 0.290 62 V C 0.299 176.394 176.094 0.002 0.000 1.030 62 V CA -0.554 61.766 62.300 0.034 0.000 0.881 62 V CB 1.307 33.165 31.823 0.059 0.000 0.983 62 V HN 0.801 nan 8.190 nan 0.000 0.445 63 A N 3.535 126.347 122.820 -0.014 0.000 2.288 63 A HA 0.833 5.155 4.320 0.004 0.000 0.320 63 A C 0.305 177.884 177.584 -0.008 0.000 1.217 63 A CA -0.161 51.856 52.037 -0.033 0.000 0.840 63 A CB 1.027 19.964 19.000 -0.105 0.000 1.179 63 A HN 1.080 nan 8.150 nan 0.000 0.504 64 G N 0.572 109.411 108.800 0.065 0.000 2.478 64 G HA2 0.513 4.475 3.960 0.004 0.000 0.317 64 G HA3 0.513 4.475 3.960 0.004 0.000 0.317 64 G C -0.768 174.184 174.900 0.086 0.000 1.259 64 G CA -0.302 44.851 45.100 0.089 0.000 0.933 64 G HN 0.823 nan 8.290 nan 0.000 0.478 65 C N 1.710 121.054 119.300 0.073 0.000 2.417 65 C HA 0.401 4.864 4.460 0.004 0.000 0.324 65 C C 1.376 176.389 174.990 0.038 0.000 1.240 65 C CA -0.538 58.514 59.018 0.057 0.000 1.632 65 C CB 1.572 29.344 27.740 0.054 0.000 2.241 65 C HN 0.938 nan 8.230 nan 0.000 0.499 66 E N 0.678 120.894 120.200 0.027 0.000 2.216 66 E HA -0.020 4.332 4.350 0.004 0.000 0.192 66 E C 0.093 176.698 176.600 0.008 0.000 0.988 66 E CA 0.849 57.258 56.400 0.015 0.000 0.834 66 E CB 0.243 29.949 29.700 0.010 0.000 0.772 66 E HN 0.499 nan 8.360 nan 0.000 0.479 67 V N 3.434 123.350 119.914 0.004 0.000 2.394 67 V HA 0.179 4.302 4.120 0.004 0.000 0.282 67 V C -2.278 173.810 176.094 -0.011 0.000 1.031 67 V CA -2.115 60.181 62.300 -0.006 0.000 0.881 67 V CB 1.150 32.966 31.823 -0.012 0.000 0.982 67 V HN -0.032 nan 8.190 nan 0.000 0.451 68 P HA 0.234 nan 4.420 nan 0.000 0.268 68 P C -0.590 176.683 177.300 -0.044 0.000 1.205 68 P CA -0.032 63.064 63.100 -0.006 0.000 0.771 68 P CB 0.490 32.188 31.700 -0.004 0.000 0.858 69 R N 1.225 121.684 120.500 -0.068 0.000 2.854 69 R HA 0.529 4.871 4.340 0.004 0.000 0.271 69 R C -0.540 175.654 176.300 -0.176 0.000 0.994 69 R CA -0.619 55.344 56.100 -0.227 0.000 0.945 69 R CB 0.773 30.711 30.300 -0.603 0.000 1.194 69 R HN 0.261 nan 8.270 nan 0.000 0.476 70 T N 2.581 117.022 114.554 -0.188 0.000 2.781 70 T HA 0.376 4.729 4.350 0.004 0.000 0.305 70 T C -0.344 174.290 174.700 -0.110 0.000 1.001 70 T CA -0.255 61.801 62.100 -0.074 0.000 0.950 70 T CB -0.223 68.629 68.868 -0.026 0.000 0.955 70 T HN 0.175 nan 8.240 nan 0.000 0.471 71 F N 4.092 124.035 119.950 -0.011 0.000 2.444 71 F HA 0.240 4.770 4.527 0.003 0.000 0.360 71 F C 1.523 177.474 175.800 0.252 0.000 1.106 71 F CA -0.736 57.326 58.000 0.103 0.000 1.170 71 F CB 0.871 39.873 39.000 0.002 0.000 1.113 71 F HN 0.420 nan 8.300 nan 0.000 0.521 72 M N 2.115 121.944 119.600 0.382 0.000 2.447 72 M HA 0.094 4.577 4.480 0.004 0.000 0.266 72 M C 0.329 176.693 176.300 0.107 0.000 1.120 72 M CA 0.644 56.126 55.300 0.303 0.000 1.166 72 M CB -0.317 32.414 32.600 0.218 0.000 1.349 72 M HN 0.554 nan 8.290 nan 0.000 0.463 73 C N 0.046 119.339 119.300 -0.010 0.000 3.082 73 C HA 0.701 5.164 4.460 0.004 0.000 0.324 73 C C -1.227 173.701 174.990 -0.104 0.000 1.210 73 C CA -0.878 57.797 59.018 -0.572 0.000 1.366 73 C CB 1.286 28.325 27.740 -1.167 0.000 1.756 73 C HN 0.185 nan 8.230 nan 0.000 0.485 74 V N 5.053 124.773 119.914 -0.323 0.000 2.540 74 V HA 0.888 5.010 4.120 0.004 0.000 0.302 74 V C 0.112 176.139 176.094 -0.111 0.000 1.035 74 V CA 0.340 62.564 62.300 -0.127 0.000 0.873 74 V CB 1.580 33.397 31.823 -0.010 0.000 0.992 74 V HN 1.482 nan 8.190 nan 0.000 0.428 75 A N 6.623 129.394 122.820 -0.083 0.000 2.304 75 A HA 0.847 5.170 4.320 0.004 0.000 0.323 75 A C -1.125 176.401 177.584 -0.098 0.000 1.195 75 A CA -0.532 51.500 52.037 -0.008 0.000 0.826 75 A CB 1.320 20.417 19.000 0.162 0.000 1.184 75 A HN 0.993 nan 8.150 nan 0.000 0.496 76 L N 1.300 122.497 121.223 -0.043 0.000 2.334 76 L HA 0.710 5.052 4.340 0.004 0.000 0.273 76 L C -0.188 176.686 176.870 0.007 0.000 1.013 76 L CA -0.041 54.764 54.840 -0.058 0.000 0.816 76 L CB 1.885 43.910 42.059 -0.056 0.000 1.278 76 L HN 0.863 nan 8.230 nan 0.000 0.431 77 Q N 1.354 121.166 119.800 0.020 0.000 2.418 77 Q HA 0.609 4.951 4.340 0.004 0.000 0.282 77 Q C -0.712 175.338 176.000 0.083 0.000 1.044 77 Q CA -0.565 55.261 55.803 0.039 0.000 0.813 77 Q CB 1.933 30.692 28.738 0.036 0.000 1.428 77 Q HN 0.876 nan 8.270 nan 0.000 0.402 78 G N 1.241 110.097 108.800 0.094 0.000 2.553 78 G HA2 0.253 4.215 3.960 0.004 0.000 0.278 78 G HA3 0.253 4.215 3.960 0.004 0.000 0.278 78 G C -0.765 174.236 174.900 0.169 0.000 1.349 78 G CA -0.507 44.717 45.100 0.206 0.000 1.037 78 G HN 0.653 nan 8.290 nan 0.000 0.508 79 R N -0.541 120.079 120.500 0.200 0.000 2.389 79 R HA 0.320 4.662 4.340 0.004 0.000 0.295 79 R C 1.491 177.869 176.300 0.130 0.000 1.075 79 R CA 0.357 56.539 56.100 0.138 0.000 1.005 79 R CB 0.620 30.978 30.300 0.097 0.000 0.987 79 R HN 0.482 nan 8.270 nan 0.000 0.452 80 G N 2.734 111.595 108.800 0.101 0.000 2.448 80 G HA2 -0.227 3.736 3.960 0.004 0.000 0.218 80 G HA3 -0.227 3.736 3.960 0.004 0.000 0.218 80 G C 0.624 175.560 174.900 0.059 0.000 1.135 80 G CA 0.755 45.898 45.100 0.073 0.000 0.784 80 G HN 0.870 nan 8.290 nan 0.000 0.543 81 D N -0.459 119.974 120.400 0.055 0.000 2.433 81 D HA 0.450 5.092 4.640 0.004 0.000 0.211 81 D C 0.660 176.982 176.300 0.037 0.000 1.114 81 D CA 0.499 54.520 54.000 0.034 0.000 0.837 81 D CB 0.531 41.339 40.800 0.015 0.000 0.984 81 D HN 0.285 nan 8.370 nan 0.000 0.505 82 A N 0.143 122.998 122.820 0.058 0.000 2.612 82 A HA 0.397 4.719 4.320 0.004 0.000 0.293 82 A C -1.501 176.149 177.584 0.110 0.000 1.075 82 A CA -0.749 51.318 52.037 0.051 0.000 0.680 82 A CB 1.219 20.216 19.000 -0.006 0.000 1.279 82 A HN -0.116 nan 8.150 nan 0.000 0.411 83 D N 2.052 122.507 120.400 0.091 0.000 2.671 83 D HA 0.280 4.922 4.640 0.004 0.000 0.228 83 D C -0.359 175.825 176.300 -0.193 0.000 1.102 83 D CA 0.913 54.987 54.000 0.124 0.000 1.044 83 D CB -0.033 40.808 40.800 0.069 0.000 1.113 83 D HN 0.429 nan 8.370 nan 0.000 0.480 84 Q N 0.951 120.741 119.800 -0.017 0.000 2.323 84 Q HA 0.620 4.962 4.340 0.004 0.000 0.271 84 Q C -0.953 175.134 176.000 0.143 0.000 1.048 84 Q CA -1.097 54.631 55.803 -0.126 0.000 0.792 84 Q CB 2.339 31.044 28.738 -0.054 0.000 1.280 84 Q HN 0.364 nan 8.270 nan 0.000 0.441 85 W N -0.480 120.873 121.300 0.089 0.000 3.057 85 W HA 0.608 5.270 4.660 0.003 0.000 0.328 85 W C -2.187 174.425 176.519 0.154 0.000 1.232 85 W CA -0.927 56.473 57.345 0.093 0.000 1.187 85 W CB 0.137 29.644 29.460 0.079 0.000 1.417 85 W HN 0.228 nan 8.180 nan 0.000 0.569 86 V N 2.516 122.696 119.914 0.442 0.000 2.370 86 V HA 0.300 4.422 4.120 0.004 0.000 0.279 86 V C 0.973 177.330 176.094 0.439 0.000 1.029 86 V CA 0.283 62.820 62.300 0.394 0.000 0.870 86 V CB 1.104 33.106 31.823 0.299 0.000 0.984 86 V HN 0.811 nan 8.190 nan 0.000 0.451 87 T N 0.027 114.817 114.554 0.394 0.000 3.051 87 T HA 0.147 4.500 4.350 0.004 0.000 0.255 87 T C 0.632 175.483 174.700 0.253 0.000 1.085 87 T CA 0.536 62.832 62.100 0.327 0.000 1.109 87 T CB 0.170 69.188 68.868 0.250 0.000 0.921 87 T HN 0.794 nan 8.240 nan 0.000 0.488 88 S N 0.217 116.085 115.700 0.280 0.000 2.565 88 S HA 0.677 5.149 4.470 0.004 0.000 0.269 88 S C -1.568 173.238 174.600 0.344 0.000 1.153 88 S CA -1.177 57.148 58.200 0.208 0.000 0.835 88 S CB 1.589 64.836 63.200 0.079 0.000 1.122 88 S HN 0.700 nan 8.310 nan 0.000 0.462 89 Y N -0.828 119.573 120.300 0.167 0.000 2.670 89 Y HA 0.807 5.360 4.550 0.005 0.000 0.334 89 Y C -1.137 174.886 175.900 0.205 0.000 1.185 89 Y CA -1.221 57.007 58.100 0.212 0.000 1.053 89 Y CB 0.767 39.365 38.460 0.230 0.000 1.298 89 Y HN 1.012 nan 8.280 nan 0.000 0.459 90 K N 1.681 122.316 120.400 0.393 0.000 2.295 90 K HA 0.787 5.109 4.320 0.004 0.000 0.239 90 K C -1.506 175.402 176.600 0.513 0.000 0.991 90 K CA -0.811 55.666 56.287 0.318 0.000 0.845 90 K CB 2.417 35.038 32.500 0.203 0.000 1.197 90 K HN 0.650 nan 8.250 nan 0.000 0.441 91 I N 1.910 122.769 120.570 0.482 0.000 2.433 91 I HA 0.390 4.562 4.170 0.004 0.000 0.292 91 I C -0.310 176.058 176.117 0.419 0.000 1.001 91 I CA -0.731 60.879 61.300 0.516 0.000 1.119 91 I CB 1.758 40.083 38.000 0.541 0.000 1.289 91 I HN 0.703 nan 8.210 nan 0.000 0.438 92 R N 5.505 126.246 120.500 0.401 0.000 2.854 92 R HA 0.732 5.075 4.340 0.004 0.000 0.271 92 R C -1.530 175.032 176.300 0.436 0.000 0.996 92 R CA -0.794 55.516 56.100 0.350 0.000 0.961 92 R CB 2.814 33.271 30.300 0.261 0.000 1.182 92 R HN 0.590 nan 8.270 nan 0.000 0.479 93 Y N -2.621 117.774 120.300 0.158 0.000 2.656 93 Y HA 0.678 5.230 4.550 0.004 0.000 0.334 93 Y C -1.171 174.282 175.900 -0.745 0.000 1.179 93 Y CA -1.049 56.846 58.100 -0.342 0.000 1.050 93 Y CB 1.911 40.162 38.460 -0.349 0.000 1.308 93 Y HN 0.484 nan 8.280 nan 0.000 0.456 94 S N 1.485 116.578 115.700 -1.012 0.000 2.548 94 S HA 0.482 4.955 4.470 0.004 0.000 0.276 94 S C -0.710 173.668 174.600 -0.369 0.000 1.129 94 S CA -0.605 57.047 58.200 -0.914 0.000 0.931 94 S CB 1.637 63.745 63.200 -1.821 0.000 1.068 94 S HN 0.915 nan 8.310 nan 0.000 0.480 95 L N 3.889 125.039 121.223 -0.122 0.000 2.200 95 L HA 0.352 4.694 4.340 0.004 0.000 0.200 95 L C 1.682 178.515 176.870 -0.061 0.000 1.072 95 L CA 2.017 56.829 54.840 -0.045 0.000 0.787 95 L CB -0.414 41.658 42.059 0.021 0.000 0.957 95 L HN 0.848 nan 8.230 nan 0.000 0.459 96 D N -2.067 118.301 120.400 -0.053 0.000 2.339 96 D HA -0.039 4.603 4.640 0.004 0.000 0.217 96 D C 0.422 176.697 176.300 -0.041 0.000 1.050 96 D CA 0.292 54.273 54.000 -0.031 0.000 0.856 96 D CB -0.752 40.049 40.800 0.003 0.000 0.922 96 D HN 0.530 nan 8.370 nan 0.000 0.518 97 N N -1.391 117.246 118.700 -0.105 0.000 2.741 97 N HA -0.179 4.563 4.740 0.004 0.000 0.250 97 N C 0.241 175.788 175.510 0.062 0.000 1.115 97 N CA 0.613 53.645 53.050 -0.029 0.000 0.724 97 N CB -1.087 37.417 38.487 0.029 0.000 1.090 97 N HN 0.175 nan 8.380 nan 0.000 0.558 98 V N -1.919 118.007 119.914 0.021 0.000 2.950 98 V HA 0.160 4.282 4.120 0.004 0.000 0.231 98 V C 0.835 176.961 176.094 0.052 0.000 1.205 98 V CA 0.752 63.083 62.300 0.051 0.000 1.239 98 V CB 0.769 32.606 31.823 0.023 0.000 1.050 98 V HN 0.165 nan 8.190 nan 0.000 0.498 99 S N 0.128 115.804 115.700 -0.040 0.000 2.457 99 S HA 0.449 4.921 4.470 0.004 0.000 0.289 99 S C -1.255 173.101 174.600 -0.407 0.000 1.163 99 S CA -0.404 57.681 58.200 -0.193 0.000 1.078 99 S CB 0.627 63.710 63.200 -0.194 0.000 0.987 99 S HN 0.348 nan 8.310 nan 0.000 0.482 100 W N 2.338 123.252 121.300 -0.642 0.000 2.578 100 W HA 0.701 5.363 4.660 0.004 0.000 0.346 100 W C -0.744 175.098 176.519 -1.128 0.000 1.075 100 W CA -0.641 56.315 57.345 -0.649 0.000 1.233 100 W CB 0.797 30.030 29.460 -0.378 0.000 1.358 100 W HN 0.493 nan 8.180 nan 0.000 0.574 101 F N 0.513 120.289 119.950 -0.291 0.000 2.613 101 F HA 0.376 4.906 4.527 0.004 0.000 0.314 101 F C -0.062 175.498 175.800 -0.400 0.000 1.075 101 F CA -1.358 56.386 58.000 -0.426 0.000 0.945 101 F CB 1.696 40.299 39.000 -0.662 0.000 1.310 101 F HN 0.101 nan 8.300 nan 0.000 0.467 102 E N 1.141 121.360 120.200 0.032 0.000 2.151 102 E HA 0.139 4.492 4.350 0.004 0.000 0.275 102 E C -1.409 175.354 176.600 0.272 0.000 0.936 102 E CA -0.866 55.606 56.400 0.119 0.000 0.777 102 E CB 2.007 31.752 29.700 0.075 0.000 1.108 102 E HN 0.617 nan 8.360 nan 0.000 0.401 103 Y N 3.062 123.528 120.300 0.276 0.000 2.717 103 Y HA -0.117 4.435 4.550 0.004 0.000 0.330 103 Y C 0.681 176.692 175.900 0.186 0.000 1.217 103 Y CA 0.350 58.624 58.100 0.291 0.000 1.506 103 Y CB 0.276 38.910 38.460 0.290 0.000 1.268 103 Y HN 0.666 nan 8.280 nan 0.000 0.561 104 R N 3.287 123.609 120.500 -0.296 0.000 3.641 104 R HA -0.354 3.989 4.340 0.004 0.000 0.286 104 R C 0.258 176.500 176.300 -0.095 0.000 1.153 104 R CA 0.856 56.771 56.100 -0.309 0.000 0.775 104 R CB -2.012 27.981 30.300 -0.511 0.000 1.215 104 R HN 0.897 nan 8.270 nan 0.000 0.474 105 N N -0.847 117.850 118.700 -0.004 0.000 2.708 105 N HA -0.226 4.516 4.740 0.004 0.000 0.249 105 N C 0.723 176.243 175.510 0.016 0.000 1.097 105 N CA 2.538 55.601 53.050 0.021 0.000 0.710 105 N CB -1.135 37.357 38.487 0.007 0.000 1.032 105 N HN 0.926 nan 8.380 nan 0.000 0.551 106 G N -3.022 105.796 108.800 0.031 0.000 2.175 106 G HA2 -0.044 3.918 3.960 0.004 0.000 0.244 106 G HA3 -0.044 3.918 3.960 0.004 0.000 0.244 106 G C 0.369 175.281 174.900 0.019 0.000 0.982 106 G CA 0.757 45.876 45.100 0.033 0.000 0.641 106 G HN 1.356 nan 8.290 nan 0.000 0.527 107 A N 0.209 123.019 122.820 -0.016 0.000 2.425 107 A HA 0.794 5.117 4.320 0.004 0.000 0.242 107 A C 1.125 178.689 177.584 -0.032 0.000 1.077 107 A CA 1.000 53.018 52.037 -0.031 0.000 0.781 107 A CB 0.329 19.292 19.000 -0.062 0.000 1.020 107 A HN 2.124 nan 8.150 nan 0.000 0.494 108 A N 1.071 123.869 122.820 -0.036 0.000 2.462 108 A HA 0.502 4.825 4.320 0.004 0.000 0.243 108 A C 0.039 177.532 177.584 -0.152 0.000 1.076 108 A CA -0.103 51.893 52.037 -0.068 0.000 0.773 108 A CB -0.070 18.907 19.000 -0.038 0.000 1.010 108 A HN 1.115 nan 8.150 nan 0.000 0.493 109 V N 2.027 121.746 119.914 -0.325 0.000 2.513 109 V HA 0.337 4.460 4.120 0.004 0.000 0.299 109 V C 0.530 176.341 176.094 -0.471 0.000 1.035 109 V CA -0.567 61.422 62.300 -0.519 0.000 0.889 109 V CB 1.778 33.061 31.823 -0.901 0.000 0.988 109 V HN 0.943 nan 8.190 nan 0.000 0.440 110 T N 4.115 118.538 114.554 -0.219 0.000 2.834 110 T HA 0.379 4.731 4.350 0.004 0.000 0.298 110 T C 0.785 175.531 174.700 0.077 0.000 0.966 110 T CA 0.538 62.616 62.100 -0.037 0.000 1.141 110 T CB 1.094 69.983 68.868 0.035 0.000 0.905 110 T HN 0.969 nan 8.240 nan 0.000 0.535 111 G N 1.941 110.863 108.800 0.203 0.000 2.975 111 G HA2 0.601 4.563 3.960 0.004 0.000 0.159 111 G HA3 0.601 4.563 3.960 0.004 0.000 0.159 111 G C 0.146 175.169 174.900 0.205 0.000 1.525 111 G CA -0.173 45.139 45.100 0.354 0.000 1.075 111 G HN 0.817 nan 8.290 nan 0.000 0.574 112 V N -3.233 116.791 119.914 0.183 0.000 3.177 112 V HA 0.805 4.927 4.120 0.004 0.000 0.319 112 V C 0.573 176.620 176.094 -0.079 0.000 1.125 112 V CA 0.347 62.660 62.300 0.023 0.000 1.029 112 V CB 1.562 33.359 31.823 -0.042 0.000 1.119 112 V HN 1.009 nan 8.190 nan 0.000 0.452 113 T N -2.031 112.309 114.554 -0.357 0.000 3.209 113 T HA 0.416 4.769 4.350 0.004 0.000 0.295 113 T C -0.168 173.868 174.700 -1.106 0.000 0.977 113 T CA 0.453 62.289 62.100 -0.439 0.000 0.922 113 T CB -0.670 68.117 68.868 -0.136 0.000 1.152 113 T HN 1.211 nan 8.240 nan 0.000 0.527 114 D N -0.360 119.073 120.400 -1.611 0.000 2.792 114 D HA 0.292 4.934 4.640 0.004 0.000 0.335 114 D C 0.751 176.479 176.300 -0.954 0.000 1.353 114 D CA -0.933 52.121 54.000 -1.577 0.000 0.839 114 D CB 0.755 41.165 40.800 -0.649 0.000 1.396 114 D HN -0.116 nan 8.370 nan 0.000 0.479 115 R N -0.750 119.511 120.500 -0.398 0.000 2.075 115 R HA 0.081 4.423 4.340 0.004 0.000 0.232 115 R C 0.859 177.138 176.300 -0.036 0.000 1.126 115 R CA 1.309 57.399 56.100 -0.016 0.000 0.963 115 R CB -0.188 30.156 30.300 0.074 0.000 0.858 115 R HN 0.438 nan 8.270 nan 0.000 0.435 116 N N -0.928 117.723 118.700 -0.082 0.000 2.239 116 N HA 0.025 4.768 4.740 0.004 0.000 0.208 116 N C -0.402 175.080 175.510 -0.047 0.000 1.200 116 N CA 0.273 53.300 53.050 -0.038 0.000 0.895 116 N CB 1.074 39.547 38.487 -0.023 0.000 1.085 116 N HN -0.021 nan 8.380 nan 0.000 0.500 117 T N 2.065 116.567 114.554 -0.088 0.000 2.752 117 T HA 0.228 4.580 4.350 0.004 0.000 0.295 117 T C 0.598 175.269 174.700 -0.048 0.000 0.923 117 T CA -0.144 61.916 62.100 -0.067 0.000 1.112 117 T CB 1.472 70.288 68.868 -0.088 0.000 0.884 117 T HN -0.229 nan 8.240 nan 0.000 0.525 118 V N 4.720 124.625 119.914 -0.015 0.000 2.637 118 V HA 0.154 4.277 4.120 0.004 0.000 0.296 118 V C 0.378 176.481 176.094 0.014 0.000 1.046 118 V CA -0.341 61.964 62.300 0.007 0.000 1.066 118 V CB 1.100 32.938 31.823 0.024 0.000 0.968 118 V HN 0.639 nan 8.190 nan 0.000 0.483 119 V N 5.111 125.046 119.914 0.034 0.000 2.350 119 V HA 0.377 4.499 4.120 0.004 0.000 0.285 119 V C -0.052 176.087 176.094 0.075 0.000 1.014 119 V CA -0.912 61.424 62.300 0.060 0.000 0.831 119 V CB 1.507 33.381 31.823 0.085 0.000 1.000 119 V HN 0.840 nan 8.190 nan 0.000 0.433 120 N N 2.564 121.298 118.700 0.057 0.000 2.472 120 N HA 0.273 5.016 4.740 0.004 0.000 0.277 120 N C -0.588 174.957 175.510 0.058 0.000 1.081 120 N CA -0.220 52.831 53.050 0.003 0.000 0.973 120 N CB 0.884 39.357 38.487 -0.023 0.000 1.105 120 N HN 0.778 nan 8.380 nan 0.000 0.470 121 H N 1.911 120.907 119.070 -0.123 0.000 2.595 121 H HA 0.344 4.902 4.556 0.004 0.000 0.313 121 H C -1.036 174.040 175.328 -0.421 0.000 1.023 121 H CA -0.554 55.414 56.048 -0.133 0.000 1.218 121 H CB -0.006 29.716 29.762 -0.067 0.000 1.403 121 H HN 0.306 nan 8.280 nan 0.000 0.477 122 F N 5.571 125.115 119.950 -0.677 0.000 2.424 122 F HA 0.198 4.728 4.527 0.004 0.000 0.356 122 F C -0.050 175.372 175.800 -0.631 0.000 1.110 122 F CA -0.276 57.404 58.000 -0.535 0.000 1.161 122 F CB 0.162 39.001 39.000 -0.268 0.000 1.115 122 F HN 0.485 nan 8.300 nan 0.000 0.507 123 F N 3.177 123.097 119.950 -0.049 0.000 2.563 123 F HA -0.028 4.501 4.527 0.004 0.000 0.363 123 F C 1.616 177.521 175.800 0.175 0.000 1.123 123 F CA -0.134 57.888 58.000 0.036 0.000 1.307 123 F CB 0.280 39.220 39.000 -0.100 0.000 1.115 123 F HN 0.520 nan 8.300 nan 0.000 0.592 124 D N 0.780 121.518 120.400 0.564 0.000 2.133 124 D HA -0.124 4.518 4.640 0.004 0.000 0.195 124 D C 0.591 177.045 176.300 0.256 0.000 0.997 124 D CA 1.552 55.762 54.000 0.351 0.000 0.840 124 D CB -0.135 40.871 40.800 0.344 0.000 0.947 124 D HN 0.407 nan 8.370 nan 0.000 0.452 125 T N 1.017 115.742 114.554 0.284 0.000 2.861 125 T HA 0.418 4.770 4.350 0.004 0.000 0.287 125 T C -2.614 172.196 174.700 0.184 0.000 1.003 125 T CA -1.450 60.760 62.100 0.183 0.000 0.977 125 T CB 2.519 71.463 68.868 0.126 0.000 0.996 125 T HN -0.241 nan 8.240 nan 0.000 0.448 126 P HA 0.210 nan 4.420 nan 0.000 0.266 126 P C -0.721 176.575 177.300 -0.007 0.000 1.193 126 P CA -0.129 63.055 63.100 0.141 0.000 0.770 126 P CB 0.374 32.149 31.700 0.124 0.000 0.836 127 I N 2.647 123.146 120.570 -0.117 0.000 2.339 127 I HA 0.304 4.476 4.170 0.004 0.000 0.290 127 I C 0.749 176.779 176.117 -0.144 0.000 0.994 127 I CA -0.854 60.223 61.300 -0.372 0.000 1.191 127 I CB 1.297 38.738 38.000 -0.931 0.000 1.343 127 I HN 0.156 nan 8.210 nan 0.000 0.458 128 R N 5.739 126.160 120.500 -0.132 0.000 2.216 128 R HA 0.730 5.072 4.340 0.004 0.000 0.332 128 R C -1.050 175.242 176.300 -0.013 0.000 1.056 128 R CA -0.040 56.044 56.100 -0.026 0.000 0.901 128 R CB 0.707 30.991 30.300 -0.026 0.000 1.039 128 R HN 0.768 nan 8.270 nan 0.000 0.456 129 A N 3.801 126.677 122.820 0.094 0.000 2.610 129 A HA 0.458 4.780 4.320 0.004 0.000 0.291 129 A C -0.257 177.412 177.584 0.141 0.000 1.086 129 A CA -0.774 51.302 52.037 0.065 0.000 0.677 129 A CB 1.473 20.408 19.000 -0.109 0.000 1.278 129 A HN 0.767 nan 8.150 nan 0.000 0.414 130 R N -0.083 120.427 120.500 0.018 0.000 2.103 130 R HA 0.268 4.610 4.340 0.004 0.000 0.212 130 R C -0.004 176.297 176.300 0.002 0.000 1.107 130 R CA 1.064 57.181 56.100 0.028 0.000 1.025 130 R CB 0.168 30.457 30.300 -0.019 0.000 0.929 130 R HN 0.637 nan 8.270 nan 0.000 0.456 131 S N 0.189 115.794 115.700 -0.158 0.000 2.532 131 S HA 0.536 5.008 4.470 0.004 0.000 0.301 131 S C -0.878 173.522 174.600 -0.333 0.000 1.083 131 S CA -0.637 57.465 58.200 -0.163 0.000 1.025 131 S CB 2.389 65.588 63.200 -0.002 0.000 1.056 131 S HN 0.172 nan 8.310 nan 0.000 0.494 132 I N 1.375 121.784 120.570 -0.268 0.000 2.722 132 I HA 0.756 4.929 4.170 0.004 0.000 0.295 132 I C -1.484 174.610 176.117 -0.039 0.000 1.161 132 I CA -0.562 60.546 61.300 -0.320 0.000 1.032 132 I CB 1.644 39.038 38.000 -1.009 0.000 1.244 132 I HN 0.775 nan 8.210 nan 0.000 0.421 133 A N 7.466 130.417 122.820 0.218 0.000 2.393 133 A HA 0.770 5.092 4.320 0.004 0.000 0.306 133 A C -1.306 176.513 177.584 0.392 0.000 1.050 133 A CA -0.502 51.697 52.037 0.269 0.000 0.724 133 A CB 1.263 20.399 19.000 0.226 0.000 1.248 133 A HN 0.604 nan 8.150 nan 0.000 0.424 134 I N 2.847 123.604 120.570 0.311 0.000 2.315 134 I HA 0.279 4.451 4.170 0.004 0.000 0.291 134 I C -0.390 175.875 176.117 0.246 0.000 1.006 134 I CA -0.173 61.315 61.300 0.312 0.000 1.265 134 I CB 0.926 39.002 38.000 0.125 0.000 1.387 134 I HN 0.598 nan 8.210 nan 0.000 0.475 135 H N 6.834 126.107 119.070 0.339 0.000 2.725 135 H HA 0.286 4.845 4.556 0.004 0.000 0.283 135 H C -2.409 173.129 175.328 0.349 0.000 1.110 135 H CA -1.847 54.395 56.048 0.324 0.000 1.289 135 H CB 1.238 31.159 29.762 0.265 0.000 1.400 135 H HN 0.217 nan 8.280 nan 0.000 0.493 136 P HA -0.023 nan 4.420 nan 0.000 0.265 136 P C 0.566 178.137 177.300 0.452 0.000 1.193 136 P CA 0.321 63.663 63.100 0.402 0.000 0.765 136 P CB 1.159 33.017 31.700 0.263 0.000 0.823 137 L N 1.182 122.674 121.223 0.448 0.000 2.547 137 L HA 0.193 4.535 4.340 0.004 0.000 0.218 137 L C 0.973 177.994 176.870 0.251 0.000 1.048 137 L CA 0.641 55.692 54.840 0.351 0.000 0.859 137 L CB 0.123 42.310 42.059 0.214 0.000 1.128 137 L HN 0.426 nan 8.230 nan 0.000 0.483 138 T N -2.641 112.048 114.554 0.225 0.000 2.900 138 T HA 0.554 4.906 4.350 0.004 0.000 0.303 138 T C -1.538 173.251 174.700 0.149 0.000 1.142 138 T CA -0.633 61.381 62.100 -0.142 0.000 1.007 138 T CB 2.180 70.955 68.868 -0.155 0.000 1.156 138 T HN 0.218 nan 8.240 nan 0.000 0.490 139 W N 0.437 121.737 121.300 0.001 0.000 3.074 139 W HA 0.723 5.387 4.660 0.005 0.000 0.332 139 W C -1.555 174.872 176.519 -0.154 0.000 1.253 139 W CA -1.063 56.251 57.345 -0.051 0.000 1.180 139 W CB 0.905 30.311 29.460 -0.090 0.000 1.445 139 W HN 0.829 nan 8.180 nan 0.000 0.573 140 N N 0.715 119.335 118.700 -0.134 0.000 2.444 140 N HA 0.482 5.225 4.740 0.004 0.000 0.262 140 N C 0.845 176.170 175.510 -0.308 0.000 0.974 140 N CA 0.905 53.704 53.050 -0.419 0.000 0.933 140 N CB 1.424 39.239 38.487 -1.120 0.000 1.137 140 N HN 1.195 nan 8.380 nan 0.000 0.498 141 G N 2.143 110.882 108.800 -0.102 0.000 3.444 141 G HA2 -0.310 3.652 3.960 0.004 0.000 0.222 141 G HA3 -0.310 3.652 3.960 0.004 0.000 0.222 141 G C -0.080 174.878 174.900 0.097 0.000 1.358 141 G CA 0.774 45.844 45.100 -0.051 0.000 0.880 141 G HN 0.860 nan 8.290 nan 0.000 0.555 142 H N -1.031 117.994 119.070 -0.074 0.000 3.037 142 H HA 0.606 5.164 4.556 0.004 0.000 0.336 142 H C -0.654 174.431 175.328 -0.405 0.000 1.323 142 H CA -0.764 55.121 56.048 -0.272 0.000 1.159 142 H CB 0.924 30.501 29.762 -0.309 0.000 1.882 142 H HN 0.297 nan 8.280 nan 0.000 0.535 143 I N 3.273 123.286 120.570 -0.928 0.000 2.372 143 I HA 0.212 4.384 4.170 0.004 0.000 0.298 143 I C -0.520 175.320 176.117 -0.461 0.000 1.137 143 I CA 0.565 61.442 61.300 -0.705 0.000 1.314 143 I CB -0.081 37.336 38.000 -0.971 0.000 1.444 143 I HN 0.330 nan 8.210 nan 0.000 0.541 144 S N 7.240 122.799 115.700 -0.236 0.000 2.575 144 S HA 0.794 5.266 4.470 0.004 0.000 0.278 144 S C -0.737 173.848 174.600 -0.024 0.000 1.139 144 S CA -0.700 57.395 58.200 -0.176 0.000 0.954 144 S CB 2.141 65.295 63.200 -0.076 0.000 1.054 144 S HN 0.452 nan 8.310 nan 0.000 0.483 145 L N 0.218 121.455 121.223 0.023 0.000 2.540 145 L HA 0.812 5.154 4.340 0.004 0.000 0.256 145 L C -1.109 175.845 176.870 0.140 0.000 1.001 145 L CA -0.948 53.962 54.840 0.118 0.000 0.843 145 L CB 1.478 43.621 42.059 0.140 0.000 1.436 145 L HN 0.514 nan 8.230 nan 0.000 0.410 146 R N 0.346 120.908 120.500 0.103 0.000 2.803 146 R HA 0.951 5.293 4.340 0.004 0.000 0.276 146 R C -1.078 175.232 176.300 0.017 0.000 0.978 146 R CA -0.330 55.817 56.100 0.079 0.000 0.939 146 R CB 2.014 32.370 30.300 0.095 0.000 1.179 146 R HN 1.078 nan 8.270 nan 0.000 0.472 147 C N -0.774 118.509 119.300 -0.029 0.000 3.318 147 C HA 0.820 5.282 4.460 0.004 0.000 0.322 147 C C -1.286 173.592 174.990 -0.186 0.000 1.398 147 C CA -0.810 58.122 59.018 -0.144 0.000 1.339 147 C CB 1.766 29.363 27.740 -0.237 0.000 1.668 147 C HN 0.874 nan 8.230 nan 0.000 0.462 148 E N -0.293 119.712 120.200 -0.325 0.000 2.366 148 E HA 0.773 5.125 4.350 0.004 0.000 0.278 148 E C -2.036 174.199 176.600 -0.609 0.000 0.923 148 E CA -0.379 55.781 56.400 -0.401 0.000 0.761 148 E CB 1.478 30.923 29.700 -0.425 0.000 1.231 148 E HN 0.593 nan 8.360 nan 0.000 0.443 149 F N 2.336 122.148 119.950 -0.230 0.000 2.508 149 F HA 0.530 5.059 4.527 0.003 0.000 0.325 149 F C -0.690 174.943 175.800 -0.278 0.000 1.090 149 F CA -0.603 57.379 58.000 -0.031 0.000 0.945 149 F CB 1.357 40.520 39.000 0.271 0.000 1.156 149 F HN 0.337 nan 8.300 nan 0.000 0.463 150 Y N 0.679 121.120 120.300 0.235 0.000 2.331 150 Y HA 0.510 5.062 4.550 0.004 0.000 0.334 150 Y C 0.245 176.167 175.900 0.036 0.000 0.960 150 Y CA -1.039 57.106 58.100 0.074 0.000 1.130 150 Y CB 1.900 40.350 38.460 -0.017 0.000 1.164 150 Y HN 0.582 nan 8.280 nan 0.000 0.458 151 T N -0.283 114.294 114.554 0.039 0.000 2.924 151 T HA 0.422 4.774 4.350 0.004 0.000 0.291 151 T C -0.412 174.266 174.700 -0.038 0.000 1.045 151 T CA -1.227 60.801 62.100 -0.121 0.000 1.015 151 T CB 1.521 70.142 68.868 -0.411 0.000 1.103 151 T HN 0.374 nan 8.240 nan 0.000 0.496 152 Q N 1.372 121.144 119.800 -0.048 0.000 2.432 152 Q HA 0.252 4.594 4.340 0.004 0.000 0.264 152 Q C -2.277 173.699 176.000 -0.040 0.000 1.035 152 Q CA -1.407 54.384 55.803 -0.019 0.000 0.908 152 Q CB -0.132 28.597 28.738 -0.016 0.000 1.280 152 Q HN 0.511 nan 8.270 nan 0.000 0.455 153 P HA -0.044 nan 4.420 nan 0.000 0.267 153 P C -0.525 176.755 177.300 -0.032 0.000 1.200 153 P CA -0.011 63.075 63.100 -0.022 0.000 0.772 153 P CB 0.390 32.086 31.700 -0.007 0.000 0.855 154 V N 0.354 120.247 119.914 -0.036 0.000 2.716 154 V HA 0.515 4.637 4.120 0.004 0.000 0.304 154 V C -0.322 175.759 176.094 -0.021 0.000 1.053 154 V CA -0.651 61.629 62.300 -0.035 0.000 0.984 154 V CB 1.470 33.268 31.823 -0.042 0.000 1.021 154 V HN 0.312 nan 8.190 nan 0.000 0.467 155 Q N 1.752 121.541 119.800 -0.017 0.000 2.342 155 Q HA 0.590 4.933 4.340 0.004 0.000 0.267 155 Q C -0.777 175.219 176.000 -0.007 0.000 1.038 155 Q CA -0.258 55.538 55.803 -0.011 0.000 0.832 155 Q CB 2.095 30.826 28.738 -0.012 0.000 1.323 155 Q HN 0.942 nan 8.270 nan 0.000 0.448 156 S N 0.962 116.661 115.700 -0.001 0.000 2.552 156 S HA 0.581 5.054 4.470 0.004 0.000 0.314 156 S C -0.714 173.895 174.600 0.015 0.000 1.099 156 S CA -0.379 57.826 58.200 0.008 0.000 1.070 156 S CB 0.672 63.879 63.200 0.012 0.000 0.998 156 S HN 0.594 nan 8.310 nan 0.000 0.474 157 S N 3.221 118.934 115.700 0.022 0.000 2.578 157 S HA 0.866 5.338 4.470 0.004 0.000 0.301 157 S C -0.873 173.771 174.600 0.073 0.000 1.091 157 S CA -0.670 57.550 58.200 0.032 0.000 1.032 157 S CB 1.540 64.749 63.200 0.014 0.000 1.064 157 S HN 0.545 nan 8.310 nan 0.000 0.508 158 V N 1.796 121.784 119.914 0.124 0.000 2.531 158 V HA 0.621 4.744 4.120 0.004 0.000 0.301 158 V C -0.425 175.843 176.094 0.291 0.000 1.034 158 V CA -0.427 62.010 62.300 0.229 0.000 0.865 158 V CB 1.880 33.907 31.823 0.340 0.000 0.995 158 V HN 1.088 nan 8.190 nan 0.000 0.424 159 T N 4.780 119.479 114.554 0.241 0.000 2.841 159 T HA 0.567 4.919 4.350 0.004 0.000 0.283 159 T C -0.800 174.003 174.700 0.172 0.000 1.000 159 T CA -0.594 61.622 62.100 0.193 0.000 0.977 159 T CB 1.673 70.599 68.868 0.098 0.000 0.979 159 T HN 0.671 nan 8.240 nan 0.000 0.446 160 Q N 1.621 121.511 119.800 0.150 0.000 2.340 160 Q HA 0.640 4.982 4.340 0.004 0.000 0.268 160 Q C -1.166 174.878 176.000 0.074 0.000 1.031 160 Q CA -0.856 54.970 55.803 0.039 0.000 0.804 160 Q CB 2.769 31.401 28.738 -0.176 0.000 1.286 160 Q HN 0.362 nan 8.270 nan 0.000 0.448 161 V N 1.275 121.168 119.914 -0.034 0.000 2.483 161 V HA 0.737 4.859 4.120 0.004 0.000 0.295 161 V C 0.170 176.032 176.094 -0.386 0.000 1.035 161 V CA -0.457 61.734 62.300 -0.182 0.000 0.896 161 V CB 1.772 33.535 31.823 -0.099 0.000 0.986 161 V HN 0.869 nan 8.190 nan 0.000 0.447 162 G N 2.868 111.099 108.800 -0.949 0.000 2.590 162 G HA2 0.719 4.682 3.960 0.004 0.000 0.310 162 G HA3 0.719 4.682 3.960 0.004 0.000 0.310 162 G C -0.765 173.861 174.900 -0.456 0.000 1.347 162 G CA -0.293 44.291 45.100 -0.859 0.000 0.963 162 G HN 1.041 nan 8.290 nan 0.000 0.494 163 A N 2.398 125.127 122.820 -0.151 0.000 2.325 163 A HA 0.732 5.055 4.320 0.004 0.000 0.333 163 A C 0.091 177.708 177.584 0.054 0.000 1.155 163 A CA -0.371 51.645 52.037 -0.035 0.000 0.814 163 A CB 0.602 19.588 19.000 -0.024 0.000 1.206 163 A HN 0.860 nan 8.150 nan 0.000 0.482 164 D N 0.114 120.574 120.400 0.100 0.000 2.809 164 D HA -0.118 4.525 4.640 0.004 0.000 0.234 164 D C -0.220 176.204 176.300 0.206 0.000 1.111 164 D CA 0.695 54.768 54.000 0.122 0.000 0.726 164 D CB -1.526 39.302 40.800 0.047 0.000 1.089 164 D HN 0.376 nan 8.370 nan 0.000 0.436 165 I N 0.665 121.412 120.570 0.295 0.000 2.533 165 I HA 0.181 4.354 4.170 0.004 0.000 0.284 165 I C 0.527 176.971 176.117 0.545 0.000 1.109 165 I CA -0.021 61.508 61.300 0.381 0.000 1.412 165 I CB -0.353 37.879 38.000 0.386 0.000 1.396 165 I HN 0.017 nan 8.210 nan 0.000 0.543 166 Y N 4.980 125.421 120.300 0.234 0.000 2.477 166 Y HA 0.251 4.803 4.550 0.004 0.000 0.347 166 Y C 1.335 177.164 175.900 -0.119 0.000 0.981 166 Y CA -1.110 56.997 58.100 0.012 0.000 1.033 166 Y CB 1.956 40.422 38.460 0.009 0.000 1.245 166 Y HN 0.717 nan 8.280 nan 0.000 0.455 167 T N 0.667 114.640 114.554 -0.969 0.000 2.915 167 T HA 0.388 4.741 4.350 0.004 0.000 0.269 167 T C 0.851 175.127 174.700 -0.706 0.000 1.071 167 T CA 0.786 62.407 62.100 -0.798 0.000 1.132 167 T CB -0.725 67.642 68.868 -0.834 0.000 0.878 167 T HN 1.699 nan 8.240 nan 0.000 0.479 168 G N 1.072 109.131 108.800 -1.236 0.000 2.675 168 G HA2 0.018 3.980 3.960 0.004 0.000 0.686 168 G HA3 0.018 3.980 3.960 0.004 0.000 0.686 168 G C -1.398 173.110 174.900 -0.654 0.000 1.215 168 G CA -0.659 44.036 45.100 -0.676 0.000 0.777 168 G HN 0.363 nan 8.290 nan 0.000 0.638 169 D N 0.515 120.769 120.400 -0.243 0.000 2.399 169 D HA 0.358 5.001 4.640 0.004 0.000 0.241 169 D C 1.286 177.183 176.300 -0.672 0.000 1.133 169 D CA 0.787 54.585 54.000 -0.337 0.000 0.890 169 D CB 0.503 41.276 40.800 -0.044 0.000 1.201 169 D HN 0.875 nan 8.370 nan 0.000 0.432 170 N N 0.387 118.216 118.700 -1.452 0.000 2.705 170 N HA -0.208 4.534 4.740 0.004 0.000 0.255 170 N C -0.321 174.911 175.510 -0.463 0.000 1.008 170 N CA 0.432 52.910 53.050 -0.954 0.000 0.742 170 N CB -1.208 36.980 38.487 -0.498 0.000 0.906 170 N HN 0.548 nan 8.380 nan 0.000 0.541 171 C N -1.617 117.423 119.300 -0.434 0.000 2.560 171 C HA 0.755 5.217 4.460 0.004 0.000 0.334 171 C C 2.337 177.228 174.990 -0.165 0.000 1.404 171 C CA -0.080 58.772 59.018 -0.276 0.000 2.410 171 C CB 0.225 27.779 27.740 -0.310 0.000 2.268 171 C HN 0.599 nan 8.230 nan 0.000 0.673 172 A N 0.276 123.033 122.820 -0.105 0.000 2.125 172 A HA 0.036 4.358 4.320 0.004 0.000 0.219 172 A C 1.988 179.556 177.584 -0.026 0.000 1.156 172 A CA 1.276 53.282 52.037 -0.052 0.000 0.671 172 A CB -0.778 18.208 19.000 -0.023 0.000 0.794 172 A HN 0.896 nan 8.150 nan 0.000 0.459 173 L N -0.545 120.661 121.223 -0.029 0.000 2.549 173 L HA -0.072 4.270 4.340 0.004 0.000 0.229 173 L C 1.735 178.599 176.870 -0.010 0.000 1.158 173 L CA 0.662 55.504 54.840 0.004 0.000 0.842 173 L CB -0.520 41.550 42.059 0.018 0.000 0.952 173 L HN 0.304 nan 8.230 nan 0.000 0.452 174 N N -0.581 118.099 118.700 -0.034 0.000 2.322 174 N HA 0.019 4.762 4.740 0.004 0.000 0.194 174 N C -0.241 175.266 175.510 -0.005 0.000 1.126 174 N CA 0.261 53.301 53.050 -0.016 0.000 0.845 174 N CB 0.341 38.810 38.487 -0.030 0.000 0.976 174 N HN 0.097 nan 8.380 nan 0.000 0.475 175 T N -1.546 113.005 114.554 -0.005 0.000 2.843 175 T HA 0.697 5.049 4.350 0.004 0.000 0.302 175 T C -0.238 174.468 174.700 0.010 0.000 1.232 175 T CA -0.172 61.929 62.100 0.001 0.000 1.009 175 T CB 1.666 70.532 68.868 -0.003 0.000 1.254 175 T HN 0.215 nan 8.240 nan 0.000 0.504 176 G N 1.048 109.855 108.800 0.012 0.000 2.728 176 G HA2 0.151 4.113 3.960 0.004 0.000 0.294 176 G HA3 0.151 4.113 3.960 0.004 0.000 0.294 176 G C -0.531 174.384 174.900 0.025 0.000 1.342 176 G CA -0.205 44.907 45.100 0.020 0.000 0.866 176 G HN 0.923 nan 8.290 nan 0.000 0.534 177 S N -0.668 115.053 115.700 0.035 0.000 2.569 177 S HA 0.954 5.426 4.470 0.004 0.000 0.280 177 S C 0.626 175.266 174.600 0.066 0.000 1.111 177 S CA 1.228 59.453 58.200 0.042 0.000 0.887 177 S CB 1.275 64.495 63.200 0.033 0.000 1.095 177 S HN 2.853 nan 8.310 nan 0.000 0.476 178 G N 2.597 111.451 108.800 0.091 0.000 2.725 178 G HA2 -0.120 3.842 3.960 0.004 0.000 0.220 178 G HA3 -0.120 3.842 3.960 0.004 0.000 0.220 178 G C -0.821 174.187 174.900 0.179 0.000 1.357 178 G CA -0.176 45.001 45.100 0.128 0.000 0.866 178 G HN 0.828 nan 8.290 nan 0.000 0.548 179 K N 0.668 121.178 120.400 0.182 0.000 2.416 179 K HA 0.580 4.902 4.320 0.004 0.000 0.283 179 K C 0.402 177.098 176.600 0.160 0.000 1.037 179 K CA 0.547 56.960 56.287 0.210 0.000 0.995 179 K CB 0.169 32.735 32.500 0.110 0.000 0.938 179 K HN 0.640 nan 8.250 nan 0.000 0.475 180 R N 3.259 123.882 120.500 0.206 0.000 2.673 180 R HA 0.384 4.726 4.340 0.004 0.000 0.281 180 R C -0.890 175.538 176.300 0.213 0.000 0.991 180 R CA -0.767 55.429 56.100 0.161 0.000 0.896 180 R CB 2.069 32.446 30.300 0.129 0.000 1.201 180 R HN 0.671 nan 8.270 nan 0.000 0.457 181 E N 1.273 121.572 120.200 0.166 0.000 2.293 181 E HA 0.444 4.796 4.350 0.004 0.000 0.270 181 E C -1.307 175.390 176.600 0.161 0.000 0.879 181 E CA -0.952 55.569 56.400 0.202 0.000 0.756 181 E CB 3.114 32.898 29.700 0.141 0.000 1.208 181 E HN 0.064 nan 8.360 nan 0.000 0.428 182 V N 2.723 122.763 119.914 0.211 0.000 2.444 182 V HA 0.276 4.398 4.120 0.004 0.000 0.294 182 V C -0.587 175.640 176.094 0.221 0.000 1.022 182 V CA -0.743 61.660 62.300 0.171 0.000 0.850 182 V CB 1.772 33.675 31.823 0.132 0.000 0.992 182 V HN 0.420 nan 8.190 nan 0.000 0.426 183 V N 6.027 126.019 119.914 0.131 0.000 2.398 183 V HA 0.472 4.594 4.120 0.004 0.000 0.286 183 V C -0.211 175.927 176.094 0.074 0.000 1.026 183 V CA -0.525 61.829 62.300 0.091 0.000 0.868 183 V CB 1.909 33.754 31.823 0.038 0.000 0.982 183 V HN 0.590 nan 8.190 nan 0.000 0.443 184 V N 7.465 127.417 119.914 0.064 0.000 2.326 184 V HA 0.351 4.473 4.120 0.004 0.000 0.281 184 V C -2.422 173.609 176.094 -0.104 0.000 1.015 184 V CA -1.980 60.339 62.300 0.032 0.000 0.823 184 V CB 1.574 33.490 31.823 0.154 0.000 1.009 184 V HN 0.728 nan 8.190 nan 0.000 0.436 185 P HA 0.225 nan 4.420 nan 0.000 0.271 185 P C -0.716 176.391 177.300 -0.322 0.000 1.216 185 P CA 0.068 63.030 63.100 -0.231 0.000 0.771 185 P CB 0.874 32.480 31.700 -0.157 0.000 0.864 186 V N 4.431 123.998 119.914 -0.578 0.000 2.540 186 V HA 0.349 4.471 4.120 0.004 0.000 0.302 186 V C 0.011 175.710 176.094 -0.658 0.000 1.035 186 V CA -0.565 61.335 62.300 -0.667 0.000 0.873 186 V CB 1.830 32.932 31.823 -1.203 0.000 0.992 186 V HN 0.407 nan 8.190 nan 0.000 0.428 187 K N 4.181 124.342 120.400 -0.399 0.000 2.274 187 K HA 0.616 4.938 4.320 0.004 0.000 0.262 187 K C -0.961 175.515 176.600 -0.207 0.000 0.961 187 K CA -0.468 55.616 56.287 -0.339 0.000 0.833 187 K CB 1.445 33.848 32.500 -0.162 0.000 1.102 187 K HN 0.397 nan 8.250 nan 0.000 0.436 188 F N 1.932 121.851 119.950 -0.052 0.000 2.496 188 F HA -0.032 4.497 4.527 0.004 0.000 0.344 188 F C 2.206 177.938 175.800 -0.113 0.000 1.155 188 F CA -0.180 57.779 58.000 -0.068 0.000 1.302 188 F CB 0.407 39.282 39.000 -0.208 0.000 1.159 188 F HN 0.638 nan 8.300 nan 0.000 0.595 189 Q N 1.455 121.301 119.800 0.075 0.000 2.135 189 Q HA -0.146 4.196 4.340 0.004 0.000 0.204 189 Q C -0.353 175.703 176.000 0.094 0.000 0.981 189 Q CA 1.502 57.340 55.803 0.058 0.000 0.856 189 Q CB 0.018 28.801 28.738 0.075 0.000 0.902 189 Q HN 0.562 nan 8.270 nan 0.000 0.425 190 F N -1.543 118.393 119.950 -0.024 0.000 2.603 190 F HA 0.518 5.048 4.527 0.004 0.000 0.317 190 F C -0.940 174.794 175.800 -0.110 0.000 1.066 190 F CA -1.617 56.342 58.000 -0.068 0.000 0.941 190 F CB 1.079 40.014 39.000 -0.109 0.000 1.291 190 F HN -0.190 nan 8.300 nan 0.000 0.472 191 E N 1.892 122.204 120.200 0.187 0.000 2.316 191 E HA 0.258 4.610 4.350 0.004 0.000 0.275 191 E C -1.192 175.524 176.600 0.193 0.000 1.029 191 E CA -0.555 55.940 56.400 0.157 0.000 0.871 191 E CB 0.536 30.342 29.700 0.176 0.000 1.022 191 E HN 0.519 nan 8.360 nan 0.000 0.418 192 F N 2.378 122.418 119.950 0.150 0.000 2.496 192 F HA 0.135 4.664 4.527 0.004 0.000 0.344 192 F C 1.406 177.278 175.800 0.121 0.000 1.155 192 F CA 0.418 58.492 58.000 0.124 0.000 1.302 192 F CB 0.846 39.835 39.000 -0.018 0.000 1.159 192 F HN 0.677 nan 8.300 nan 0.000 0.595 193 A N 0.960 123.976 122.820 0.327 0.000 2.014 193 A HA 0.079 4.401 4.320 0.004 0.000 0.218 193 A C 0.904 178.571 177.584 0.140 0.000 1.163 193 A CA 1.510 53.659 52.037 0.187 0.000 0.652 193 A CB -0.733 18.350 19.000 0.138 0.000 0.808 193 A HN 0.741 nan 8.150 nan 0.000 0.449 194 T N -4.207 110.425 114.554 0.130 0.000 2.865 194 T HA 0.546 4.898 4.350 0.004 0.000 0.294 194 T C -0.610 174.087 174.700 -0.004 0.000 1.119 194 T CA -0.807 61.323 62.100 0.050 0.000 1.007 194 T CB 0.877 69.752 68.868 0.012 0.000 1.225 194 T HN 0.257 nan 8.240 nan 0.000 0.515 195 L N 3.453 124.655 121.223 -0.035 0.000 2.477 195 L HA 0.408 4.750 4.340 0.004 0.000 0.272 195 L C -2.093 174.649 176.870 -0.214 0.000 1.157 195 L CA -1.154 53.642 54.840 -0.073 0.000 0.889 195 L CB 0.000 42.035 42.059 -0.041 0.000 1.158 195 L HN 0.528 nan 8.230 nan 0.000 0.473 196 P HA 0.241 nan 4.420 nan 0.000 0.278 196 P C -1.462 175.655 177.300 -0.305 0.000 1.258 196 P CA -0.646 62.119 63.100 -0.557 0.000 0.811 196 P CB 1.008 32.065 31.700 -1.072 0.000 1.063 197 K N 0.235 120.465 120.400 -0.284 0.000 2.123 197 K HA 0.557 4.879 4.320 0.004 0.000 0.259 197 K C -0.824 175.650 176.600 -0.209 0.000 0.960 197 K CA -0.948 55.218 56.287 -0.201 0.000 0.872 197 K CB 1.566 33.976 32.500 -0.150 0.000 1.079 197 K HN 0.180 nan 8.250 nan 0.000 0.440 198 V N 1.759 121.548 119.914 -0.207 0.000 2.531 198 V HA 0.425 4.547 4.120 0.004 0.000 0.301 198 V C -0.567 175.415 176.094 -0.187 0.000 1.034 198 V CA -1.015 61.144 62.300 -0.234 0.000 0.865 198 V CB 1.561 33.093 31.823 -0.485 0.000 0.995 198 V HN 0.912 nan 8.190 nan 0.000 0.424 199 A N 4.959 127.718 122.820 -0.102 0.000 2.301 199 A HA 0.905 5.227 4.320 0.004 0.000 0.312 199 A C -0.954 176.609 177.584 -0.036 0.000 1.182 199 A CA -0.395 51.602 52.037 -0.067 0.000 0.826 199 A CB 0.946 19.930 19.000 -0.027 0.000 1.134 199 A HN 1.004 nan 8.150 nan 0.000 0.501 200 L N 2.899 124.081 121.223 -0.068 0.000 2.555 200 L HA 0.503 4.846 4.340 0.004 0.000 0.264 200 L C -1.191 175.602 176.870 -0.129 0.000 0.972 200 L CA -0.009 54.804 54.840 -0.045 0.000 0.876 200 L CB 1.169 43.167 42.059 -0.103 0.000 1.216 200 L HN 0.815 nan 8.230 nan 0.000 0.415 201 N N 3.496 122.143 118.700 -0.087 0.000 2.321 201 N HA 0.610 5.352 4.740 0.004 0.000 0.290 201 N C -1.349 174.120 175.510 -0.068 0.000 1.212 201 N CA -0.639 52.321 53.050 -0.151 0.000 0.767 201 N CB 1.479 39.946 38.487 -0.033 0.000 1.494 201 N HN 0.302 nan 8.380 nan 0.000 0.479 202 F N 0.940 120.958 119.950 0.112 0.000 2.471 202 F HA 0.114 4.644 4.527 0.004 0.000 0.353 202 F C 1.303 177.166 175.800 0.106 0.000 1.113 202 F CA 0.050 58.130 58.000 0.132 0.000 1.262 202 F CB 0.679 39.744 39.000 0.108 0.000 1.146 202 F HN 0.648 nan 8.300 nan 0.000 0.578 203 D N 0.431 121.024 120.400 0.323 0.000 2.514 203 D HA 0.036 4.679 4.640 0.004 0.000 0.225 203 D C -0.136 176.253 176.300 0.150 0.000 1.159 203 D CA 0.096 54.212 54.000 0.193 0.000 0.823 203 D CB 0.375 41.257 40.800 0.137 0.000 1.097 203 D HN 0.581 nan 8.370 nan 0.000 0.519 204 Q N 0.317 120.227 119.800 0.182 0.000 2.313 204 Q HA 0.525 4.867 4.340 0.004 0.000 0.260 204 Q C -1.914 174.139 176.000 0.088 0.000 0.972 204 Q CA -0.553 55.313 55.803 0.106 0.000 0.886 204 Q CB 1.987 30.775 28.738 0.082 0.000 1.373 204 Q HN 0.082 nan 8.270 nan 0.000 0.416 205 I N 2.655 123.226 120.570 0.001 0.000 2.499 205 I HA 0.385 4.557 4.170 0.004 0.000 0.288 205 I C -1.174 174.916 176.117 -0.045 0.000 1.048 205 I CA -0.595 60.654 61.300 -0.084 0.000 1.062 205 I CB 2.105 39.973 38.000 -0.219 0.000 1.238 205 I HN 0.485 nan 8.210 nan 0.000 0.426 206 D N 6.727 127.115 120.400 -0.019 0.000 2.330 206 D HA 0.454 5.096 4.640 0.004 0.000 0.249 206 D C -1.285 175.018 176.300 0.005 0.000 1.306 206 D CA -0.129 53.870 54.000 -0.002 0.000 0.956 206 D CB 1.334 42.179 40.800 0.076 0.000 1.261 206 D HN 0.670 nan 8.370 nan 0.000 0.544 207 C N 0.627 119.898 119.300 -0.047 0.000 3.173 207 C HA 0.869 5.332 4.460 0.004 0.000 0.310 207 C C -0.161 174.792 174.990 -0.062 0.000 1.306 207 C CA -0.650 58.338 59.018 -0.050 0.000 1.426 207 C CB 1.286 28.968 27.740 -0.096 0.000 1.800 207 C HN 0.409 nan 8.230 nan 0.000 0.470 208 T N 2.290 116.811 114.554 -0.055 0.000 2.829 208 T HA 0.568 4.920 4.350 0.004 0.000 0.282 208 T C -0.243 174.410 174.700 -0.077 0.000 0.990 208 T CA 0.000 62.065 62.100 -0.058 0.000 1.028 208 T CB 1.162 70.005 68.868 -0.040 0.000 0.951 208 T HN 0.951 nan 8.240 nan 0.000 0.460 209 D N 1.137 121.493 120.400 -0.074 0.000 2.360 209 D HA 0.460 5.103 4.640 0.004 0.000 0.242 209 D C -0.574 175.681 176.300 -0.075 0.000 1.184 209 D CA -0.840 53.111 54.000 -0.082 0.000 0.930 209 D CB 0.530 41.288 40.800 -0.069 0.000 1.161 209 D HN 0.638 nan 8.370 nan 0.000 0.447 210 A N 0.444 123.214 122.820 -0.083 0.000 2.375 210 A HA 0.553 4.875 4.320 0.004 0.000 0.291 210 A C 0.041 177.592 177.584 -0.056 0.000 1.160 210 A CA -0.681 51.315 52.037 -0.069 0.000 0.747 210 A CB 0.347 19.294 19.000 -0.087 0.000 1.170 210 A HN 0.718 nan 8.150 nan 0.000 0.458 211 T N 3.455 117.986 114.554 -0.038 0.000 3.639 211 T HA -0.204 4.148 4.350 0.004 0.000 0.386 211 T C 0.746 175.427 174.700 -0.030 0.000 0.764 211 T CA 1.385 63.468 62.100 -0.028 0.000 1.954 211 T CB -1.727 67.129 68.868 -0.020 0.000 1.755 211 T HN 1.193 nan 8.240 nan 0.000 0.715 212 N N -2.274 116.405 118.700 -0.036 0.000 2.936 212 N HA -0.174 4.568 4.740 0.004 0.000 0.236 212 N C 0.098 175.582 175.510 -0.044 0.000 0.930 212 N CA 1.683 54.712 53.050 -0.035 0.000 0.966 212 N CB -0.493 37.980 38.487 -0.024 0.000 1.090 212 N HN 0.748 nan 8.380 nan 0.000 0.592 213 Q N 0.919 120.684 119.800 -0.059 0.000 2.257 213 Q HA 0.444 4.786 4.340 0.004 0.000 0.255 213 Q C -0.746 175.184 176.000 -0.116 0.000 0.920 213 Q CA 0.095 55.852 55.803 -0.076 0.000 0.927 213 Q CB 1.160 29.851 28.738 -0.079 0.000 1.229 213 Q HN 0.083 nan 8.270 nan 0.000 0.433 214 T N 4.822 119.307 114.554 -0.115 0.000 2.799 214 T HA 0.593 4.945 4.350 0.004 0.000 0.286 214 T C -0.638 173.929 174.700 -0.222 0.000 0.973 214 T CA -0.543 61.464 62.100 -0.154 0.000 1.035 214 T CB 0.500 69.301 68.868 -0.112 0.000 0.932 214 T HN 0.451 nan 8.240 nan 0.000 0.469 215 R N 3.343 123.622 120.500 -0.368 0.000 2.575 215 R HA 0.534 4.876 4.340 0.004 0.000 0.292 215 R C -0.799 175.176 176.300 -0.542 0.000 1.246 215 R CA -0.480 55.181 56.100 -0.731 0.000 0.973 215 R CB 0.949 30.392 30.300 -1.429 0.000 1.187 215 R HN 0.682 nan 8.270 nan 0.000 0.478 216 I N -1.737 118.730 120.570 -0.171 0.000 2.894 216 I HA 0.940 5.112 4.170 0.004 0.000 0.302 216 I C -0.513 175.732 176.117 0.214 0.000 1.188 216 I CA -1.070 60.223 61.300 -0.011 0.000 1.014 216 I CB 2.824 40.708 38.000 -0.193 0.000 1.242 216 I HN 0.511 nan 8.210 nan 0.000 0.430 217 G N 2.274 111.050 108.800 -0.039 0.000 2.698 217 G HA2 0.626 4.588 3.960 0.004 0.000 0.293 217 G HA3 0.626 4.588 3.960 0.004 0.000 0.293 217 G C -2.216 172.343 174.900 -0.567 0.000 1.437 217 G CA -0.804 44.029 45.100 -0.444 0.000 0.852 217 G HN 0.796 nan 8.290 nan 0.000 0.499 218 V N -0.096 119.618 119.914 -0.334 0.000 2.851 218 V HA 0.867 4.989 4.120 0.004 0.000 0.307 218 V C -1.612 174.450 176.094 -0.053 0.000 1.129 218 V CA -0.539 61.639 62.300 -0.203 0.000 0.932 218 V CB 2.203 33.779 31.823 -0.410 0.000 1.024 218 V HN 1.139 nan 8.190 nan 0.000 0.426 219 Q N 6.554 126.370 119.800 0.025 0.000 2.352 219 Q HA 0.631 4.974 4.340 0.004 0.000 0.270 219 Q C -3.058 172.924 176.000 -0.029 0.000 1.006 219 Q CA -1.282 54.532 55.803 0.017 0.000 0.880 219 Q CB 3.349 32.155 28.738 0.113 0.000 1.392 219 Q HN 0.515 nan 8.270 nan 0.000 0.401 220 P HA 0.392 nan 4.420 nan 0.000 0.275 220 P C -1.340 175.947 177.300 -0.022 0.000 1.228 220 P CA -0.393 62.665 63.100 -0.071 0.000 0.786 220 P CB 0.800 32.255 31.700 -0.408 0.000 0.927 221 R N 2.168 122.700 120.500 0.053 0.000 2.744 221 R HA 0.354 4.696 4.340 0.004 0.000 0.279 221 R C -0.644 175.679 176.300 0.038 0.000 0.977 221 R CA -0.520 55.587 56.100 0.013 0.000 0.906 221 R CB 0.798 31.096 30.300 -0.003 0.000 1.197 221 R HN 0.432 nan 8.270 nan 0.000 0.463 222 N N 2.354 121.060 118.700 0.010 0.000 2.756 222 N HA -0.193 4.549 4.740 0.004 0.000 0.248 222 N C -0.687 174.849 175.510 0.043 0.000 1.062 222 N CA 0.890 53.949 53.050 0.014 0.000 0.696 222 N CB -1.359 37.129 38.487 0.002 0.000 0.946 222 N HN 0.563 nan 8.380 nan 0.000 0.548 223 I N 0.821 121.418 120.570 0.044 0.000 2.598 223 I HA 0.008 4.180 4.170 0.004 0.000 0.284 223 I C 1.512 177.677 176.117 0.081 0.000 1.140 223 I CA 0.545 61.894 61.300 0.082 0.000 1.420 223 I CB 0.546 38.555 38.000 0.014 0.000 1.387 223 I HN 0.281 nan 8.210 nan 0.000 0.553 224 T N -0.084 114.549 114.554 0.132 0.000 2.773 224 T HA 0.249 4.601 4.350 0.004 0.000 0.278 224 T C 1.059 175.923 174.700 0.274 0.000 1.011 224 T CA -0.050 62.133 62.100 0.138 0.000 1.014 224 T CB 1.415 70.337 68.868 0.089 0.000 1.293 224 T HN 0.634 nan 8.240 nan 0.000 0.554 225 T N -1.479 113.222 114.554 0.244 0.000 2.977 225 T HA 0.033 4.385 4.350 0.004 0.000 0.271 225 T C 1.341 176.349 174.700 0.512 0.000 1.105 225 T CA 0.794 63.116 62.100 0.369 0.000 1.116 225 T CB -0.424 68.598 68.868 0.257 0.000 0.878 225 T HN 0.687 nan 8.240 nan 0.000 0.509 226 K N 0.430 121.028 120.400 0.331 0.000 2.334 226 K HA 0.482 4.804 4.320 0.004 0.000 0.195 226 K C 1.166 177.715 176.600 -0.086 0.000 1.045 226 K CA 0.289 56.703 56.287 0.211 0.000 1.004 226 K CB 0.716 33.259 32.500 0.072 0.000 0.837 226 K HN 0.505 nan 8.250 nan 0.000 0.510 227 G N 0.729 109.320 108.800 -0.348 0.000 2.336 227 G HA2 0.342 4.304 3.960 0.004 0.000 0.286 227 G HA3 0.342 4.304 3.960 0.004 0.000 0.286 227 G C -1.889 172.768 174.900 -0.406 0.000 1.269 227 G CA -0.842 43.620 45.100 -1.063 0.000 0.873 227 G HN 0.110 nan 8.290 nan 0.000 0.494 228 F N -1.636 117.988 119.950 -0.544 0.000 2.773 228 F HA 0.736 5.266 4.527 0.004 0.000 0.314 228 F C -1.883 173.769 175.800 -0.246 0.000 1.160 228 F CA -1.434 56.385 58.000 -0.303 0.000 0.920 228 F CB 1.178 40.028 39.000 -0.249 0.000 1.323 228 F HN 0.321 nan 8.300 nan 0.000 0.457 229 D N 1.647 122.034 120.400 -0.022 0.000 2.274 229 D HA 0.202 4.844 4.640 0.004 0.000 0.239 229 D C -0.872 175.464 176.300 0.060 0.000 1.104 229 D CA 0.027 53.973 54.000 -0.091 0.000 0.840 229 D CB 1.625 42.404 40.800 -0.035 0.000 1.100 229 D HN 0.840 nan 8.370 nan 0.000 0.477 230 C N 4.329 123.566 119.300 -0.106 0.000 2.442 230 C HA 0.307 4.770 4.460 0.004 0.000 0.362 230 C C -0.032 174.861 174.990 -0.161 0.000 1.242 230 C CA -0.409 58.572 59.018 -0.061 0.000 1.741 230 C CB -1.225 26.414 27.740 -0.169 0.000 2.378 230 C HN 0.296 nan 8.230 nan 0.000 0.549 231 V N 8.306 128.151 119.914 -0.115 0.000 2.318 231 V HA 0.378 4.500 4.120 0.004 0.000 0.271 231 V C -0.141 175.986 176.094 0.054 0.000 1.030 231 V CA -0.163 62.148 62.300 0.017 0.000 0.844 231 V CB 0.243 32.114 31.823 0.079 0.000 1.015 231 V HN 0.715 nan 8.190 nan 0.000 0.460 232 F N 5.591 125.675 119.950 0.223 0.000 2.385 232 F HA 0.723 5.252 4.527 0.004 0.000 0.336 232 F C 0.106 176.087 175.800 0.301 0.000 1.100 232 F CA -0.411 57.711 58.000 0.203 0.000 1.116 232 F CB 1.143 40.219 39.000 0.127 0.000 1.166 232 F HN 0.598 nan 8.300 nan 0.000 0.511 233 Y N -0.897 119.633 120.300 0.384 0.000 2.638 233 Y HA 0.743 5.295 4.550 0.004 0.000 0.335 233 Y C -0.775 175.344 175.900 0.365 0.000 1.155 233 Y CA -1.176 57.111 58.100 0.312 0.000 1.046 233 Y CB 1.616 40.229 38.460 0.256 0.000 1.303 233 Y HN 0.582 nan 8.280 nan 0.000 0.460 234 T N 0.216 115.073 114.554 0.505 0.000 2.778 234 T HA 0.752 5.105 4.350 0.004 0.000 0.293 234 T C -2.085 172.973 174.700 0.597 0.000 1.144 234 T CA -0.428 61.911 62.100 0.398 0.000 1.010 234 T CB 1.158 70.066 68.868 0.067 0.000 1.325 234 T HN 1.047 nan 8.240 nan 0.000 0.515 235 W N 0.934 122.316 121.300 0.137 0.000 2.874 235 W HA 0.691 5.353 4.660 0.004 0.000 0.403 235 W C -0.144 176.417 176.519 0.069 0.000 1.144 235 W CA -0.431 56.978 57.345 0.106 0.000 1.175 235 W CB -0.089 29.440 29.460 0.116 0.000 1.483 235 W HN 0.918 nan 8.180 nan 0.000 0.591 236 N N -0.369 118.450 118.700 0.198 0.000 1.324 236 N HA -0.274 4.469 4.740 0.004 0.000 0.111 236 N C 0.700 176.213 175.510 0.005 0.000 0.839 236 N CA 1.808 54.893 53.050 0.059 0.000 0.856 236 N CB -0.914 37.541 38.487 -0.055 0.000 0.936 236 N HN 0.802 nan 8.380 nan 0.000 0.657 237 E N 0.981 121.160 120.200 -0.036 0.000 2.465 237 E HA 0.125 4.477 4.350 0.004 0.000 0.191 237 E C -0.309 176.259 176.600 -0.054 0.000 1.053 237 E CA 0.023 56.406 56.400 -0.028 0.000 0.869 237 E CB -0.542 29.145 29.700 -0.022 0.000 0.977 237 E HN 0.318 nan 8.360 nan 0.000 0.483 238 N N 1.884 120.521 118.700 -0.104 0.000 2.479 238 N HA 0.016 4.758 4.740 0.004 0.000 0.257 238 N C -0.143 175.327 175.510 -0.067 0.000 1.232 238 N CA 0.411 53.389 53.050 -0.119 0.000 0.920 238 N CB 0.605 38.962 38.487 -0.218 0.000 1.105 238 N HN -0.238 nan 8.380 nan 0.000 0.444 239 K N 1.203 121.571 120.400 -0.053 0.000 2.323 239 K HA 0.480 4.802 4.320 0.004 0.000 0.259 239 K C -1.198 175.389 176.600 -0.022 0.000 0.947 239 K CA -0.656 55.617 56.287 -0.023 0.000 0.819 239 K CB 1.869 34.365 32.500 -0.007 0.000 1.109 239 K HN 0.184 nan 8.250 nan 0.000 0.429 240 V N 4.272 124.179 119.914 -0.010 0.000 2.407 240 V HA 0.149 4.271 4.120 0.004 0.000 0.291 240 V C 0.722 176.828 176.094 0.021 0.000 1.018 240 V CA -0.732 61.564 62.300 -0.007 0.000 0.842 240 V CB 1.060 32.865 31.823 -0.031 0.000 0.996 240 V HN 0.795 nan 8.190 nan 0.000 0.426 241 Y N 4.507 124.761 120.300 -0.077 0.000 2.184 241 Y HA 0.051 4.603 4.550 0.004 0.000 0.290 241 Y C 1.244 177.079 175.900 -0.108 0.000 1.129 241 Y CA 1.419 59.476 58.100 -0.073 0.000 1.144 241 Y CB 0.588 39.018 38.460 -0.049 0.000 0.995 241 Y HN 0.735 nan 8.280 nan 0.000 0.513 242 S N -0.961 114.786 115.700 0.079 0.000 2.565 242 S HA 0.628 5.100 4.470 0.004 0.000 0.269 242 S C -1.621 172.932 174.600 -0.077 0.000 1.153 242 S CA -1.028 57.108 58.200 -0.108 0.000 0.835 242 S CB 1.752 64.968 63.200 0.027 0.000 1.122 242 S HN 0.120 nan 8.310 nan 0.000 0.462 243 L N 0.720 121.794 121.223 -0.249 0.000 2.434 243 L HA 0.717 5.059 4.340 0.004 0.000 0.260 243 L C -0.427 176.388 176.870 -0.091 0.000 0.983 243 L CA -0.686 54.087 54.840 -0.111 0.000 0.820 243 L CB 2.531 44.560 42.059 -0.050 0.000 1.361 243 L HN 0.846 nan 8.230 nan 0.000 0.410 244 R N 1.321 122.001 120.500 0.301 0.000 2.744 244 R HA 0.920 5.263 4.340 0.004 0.000 0.279 244 R C -1.628 174.986 176.300 0.523 0.000 0.977 244 R CA -0.437 55.923 56.100 0.433 0.000 0.906 244 R CB 2.432 32.923 30.300 0.318 0.000 1.197 244 R HN 0.781 nan 8.270 nan 0.000 0.463 245 A N 2.496 125.624 122.820 0.513 0.000 2.539 245 A HA 0.526 4.849 4.320 0.004 0.000 0.296 245 A C -1.733 176.011 177.584 0.266 0.000 1.073 245 A CA -0.867 51.384 52.037 0.357 0.000 0.700 245 A CB 1.749 20.912 19.000 0.272 0.000 1.296 245 A HN 0.679 nan 8.150 nan 0.000 0.405 246 D N 0.363 120.870 120.400 0.179 0.000 2.228 246 D HA 0.576 5.218 4.640 0.004 0.000 0.247 246 D C -0.966 175.434 176.300 0.167 0.000 0.995 246 D CA 0.389 54.464 54.000 0.124 0.000 0.903 246 D CB 1.560 42.391 40.800 0.051 0.000 1.205 246 D HN 0.555 nan 8.370 nan 0.000 0.459 247 Y N -1.244 119.137 120.300 0.136 0.000 2.562 247 Y HA 0.762 5.314 4.550 0.004 0.000 0.343 247 Y C -1.219 174.741 175.900 0.100 0.000 1.025 247 Y CA -1.235 56.938 58.100 0.122 0.000 1.082 247 Y CB 1.098 39.709 38.460 0.253 0.000 1.264 247 Y HN 0.083 nan 8.280 nan 0.000 0.478 248 I N 2.738 123.474 120.570 0.276 0.000 2.500 248 I HA 0.665 4.837 4.170 0.004 0.000 0.286 248 I C -0.807 175.424 176.117 0.191 0.000 1.063 248 I CA -0.854 60.549 61.300 0.172 0.000 1.062 248 I CB 1.935 39.971 38.000 0.060 0.000 1.223 248 I HN 0.868 nan 8.210 nan 0.000 0.435 249 A N 4.005 126.965 122.820 0.233 0.000 2.318 249 A HA 0.917 5.239 4.320 0.004 0.000 0.317 249 A C -0.422 177.108 177.584 -0.090 0.000 1.159 249 A CA -0.439 51.611 52.037 0.021 0.000 0.799 249 A CB 0.893 19.895 19.000 0.002 0.000 1.194 249 A HN 0.571 nan 8.150 nan 0.000 0.479 250 T N 1.662 116.057 114.554 -0.265 0.000 2.848 250 T HA 0.680 5.032 4.350 0.004 0.000 0.285 250 T C -0.244 174.196 174.700 -0.433 0.000 0.995 250 T CA -0.044 61.912 62.100 -0.240 0.000 0.970 250 T CB 1.600 70.407 68.868 -0.101 0.000 0.976 250 T HN 1.176 nan 8.240 nan 0.000 0.441 251 A N 3.476 126.034 122.820 -0.435 0.000 2.337 251 A HA 0.883 5.205 4.320 0.004 0.000 0.329 251 A C -0.787 176.730 177.584 -0.111 0.000 1.146 251 A CA -0.696 51.125 52.037 -0.360 0.000 0.800 251 A CB 0.726 19.467 19.000 -0.432 0.000 1.220 251 A HN 0.816 nan 8.150 nan 0.000 0.472 252 L N 2.110 123.280 121.223 -0.089 0.000 2.325 252 L HA 0.500 4.842 4.340 0.004 0.000 0.278 252 L C 0.064 176.925 176.870 -0.014 0.000 1.023 252 L CA -0.579 54.238 54.840 -0.038 0.000 0.811 252 L CB 1.158 43.190 42.059 -0.046 0.000 1.249 252 L HN 0.885 nan 8.230 nan 0.000 0.431 253 E N 0.000 120.201 120.200 0.002 0.000 2.725 253 E HA 0.000 4.352 4.350 0.004 0.000 0.291 253 E CA 0.000 56.405 56.400 0.008 0.000 0.976 253 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440