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 3itq_1_B DATA FIRST_RESID 12 DATA SEQUENCE EQTIFDHKGN VIKTEDREIQ IISKFEEPLI VVLGNVLSDE ECDELIELSK DATA SEQUENCE SKLAXXXXXX XXXVNDIRTS SGAFLDDNEL TAKIEKRISS IXNVPASHGE DATA SEQUENCE GLHILNYEVD QQYKAHYDYF AEHSRSAANN RISTLVXYLN DVEEGGETFF DATA SEQUENCE PKLNLSVHPR KGXAVYFEYF YQDQSLNELT LHGGAPVTKG EKWIATQWVR DATA SEQUENCE RGTYK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.684 176.600 0.141 0.000 1.382 12 E CA 0.000 56.483 56.400 0.138 0.000 0.976 12 E CB 0.000 29.739 29.700 0.066 0.000 0.812 13 Q N 1.661 121.516 119.800 0.092 0.000 2.392 13 Q HA 0.373 4.716 4.340 0.006 0.000 0.262 13 Q C -0.231 175.817 176.000 0.080 0.000 1.003 13 Q CA 0.718 56.563 55.803 0.069 0.000 0.888 13 Q CB 1.036 29.792 28.738 0.029 0.000 1.260 13 Q HN 0.349 nan 8.270 nan 0.000 0.435 14 T N -2.143 112.463 114.554 0.087 0.000 2.940 14 T HA 0.471 4.824 4.350 0.006 0.000 0.288 14 T C 0.994 175.735 174.700 0.069 0.000 1.033 14 T CA -0.874 61.276 62.100 0.083 0.000 1.033 14 T CB 0.795 69.776 68.868 0.189 0.000 1.079 14 T HN 0.542 nan 8.240 nan 0.000 0.496 15 I N -0.345 120.274 120.570 0.081 0.000 2.202 15 I HA 0.073 4.246 4.170 0.006 0.000 0.242 15 I C 1.166 177.321 176.117 0.064 0.000 1.091 15 I CA 0.666 62.010 61.300 0.073 0.000 1.368 15 I CB -0.218 37.835 38.000 0.087 0.000 1.058 15 I HN 0.579 nan 8.210 nan 0.000 0.410 16 F N 2.888 122.821 119.950 -0.029 0.000 2.578 16 F HA 0.002 4.532 4.527 0.005 0.000 0.381 16 F C 0.208 175.900 175.800 -0.181 0.000 1.069 16 F CA 0.144 58.052 58.000 -0.153 0.000 1.231 16 F CB 0.182 39.069 39.000 -0.188 0.000 1.086 16 F HN -0.017 nan 8.300 nan 0.000 0.564 17 D N 5.764 125.736 120.400 -0.713 0.000 2.468 17 D HA 0.219 4.863 4.640 0.006 0.000 0.272 17 D C -1.562 174.188 176.300 -0.916 0.000 1.221 17 D CA -0.347 53.325 54.000 -0.547 0.000 0.860 17 D CB -0.183 40.383 40.800 -0.390 0.000 1.190 17 D HN 0.531 nan 8.370 nan 0.000 0.509 18 H N 1.865 120.721 119.070 -0.357 0.000 3.017 18 H HA 0.278 4.837 4.556 0.005 0.000 0.340 18 H C -0.237 175.059 175.328 -0.053 0.000 1.014 18 H CA -0.630 55.244 56.048 -0.290 0.000 1.341 18 H CB 1.693 31.137 29.762 -0.529 0.000 1.739 18 H HN 0.272 nan 8.280 nan 0.000 0.506 19 K N 1.263 121.707 120.400 0.073 0.000 2.123 19 K HA 0.714 5.038 4.320 0.006 0.000 0.248 19 K C 0.503 177.147 176.600 0.074 0.000 0.969 19 K CA -0.357 55.977 56.287 0.079 0.000 0.882 19 K CB 2.036 34.560 32.500 0.039 0.000 1.080 19 K HN 0.697 nan 8.250 nan 0.000 0.441 20 G N 1.147 109.989 108.800 0.069 0.000 2.545 20 G HA2 -0.246 3.718 3.960 0.006 0.000 0.216 20 G HA3 -0.246 3.718 3.960 0.006 0.000 0.216 20 G C -0.384 174.551 174.900 0.058 0.000 1.314 20 G CA -0.083 45.047 45.100 0.051 0.000 0.906 20 G HN 0.666 nan 8.290 nan 0.000 0.563 21 N N -0.353 118.371 118.700 0.040 0.000 2.227 21 N HA 0.271 5.014 4.740 0.006 0.000 0.196 21 N C 0.606 176.133 175.510 0.028 0.000 1.142 21 N CA 1.269 54.342 53.050 0.039 0.000 0.887 21 N CB 1.332 39.837 38.487 0.030 0.000 1.022 21 N HN 1.328 nan 8.380 nan 0.000 0.500 22 V N -1.625 118.296 119.914 0.011 0.000 3.078 22 V HA 0.646 4.769 4.120 0.006 0.000 0.311 22 V C -0.588 175.473 176.094 -0.055 0.000 1.138 22 V CA -1.069 61.223 62.300 -0.014 0.000 1.007 22 V CB 2.534 34.349 31.823 -0.014 0.000 1.045 22 V HN -0.168 nan 8.190 nan 0.000 0.432 23 I N 2.075 122.581 120.570 -0.108 0.000 2.382 23 I HA 0.455 4.629 4.170 0.006 0.000 0.286 23 I C -0.082 175.956 176.117 -0.131 0.000 1.002 23 I CA -0.526 60.648 61.300 -0.211 0.000 1.135 23 I CB 1.781 39.519 38.000 -0.436 0.000 1.288 23 I HN 0.614 nan 8.210 nan 0.000 0.448 24 K N 5.669 126.015 120.400 -0.090 0.000 2.250 24 K HA 0.283 4.606 4.320 0.006 0.000 0.280 24 K C 0.309 176.874 176.600 -0.057 0.000 1.098 24 K CA -0.339 55.913 56.287 -0.057 0.000 0.916 24 K CB 0.848 33.327 32.500 -0.034 0.000 1.209 24 K HN 0.670 nan 8.250 nan 0.000 0.461 25 T N -1.679 112.840 114.554 -0.058 0.000 2.849 25 T HA 0.110 4.464 4.350 0.006 0.000 0.276 25 T C 1.273 175.955 174.700 -0.030 0.000 0.971 25 T CA -0.712 61.360 62.100 -0.047 0.000 0.949 25 T CB 1.378 70.215 68.868 -0.051 0.000 1.093 25 T HN 0.586 nan 8.240 nan 0.000 0.545 26 E N 0.230 120.415 120.200 -0.024 0.000 2.160 26 E HA -0.190 4.164 4.350 0.006 0.000 0.195 26 E C 0.878 177.468 176.600 -0.016 0.000 0.991 26 E CA 1.686 58.076 56.400 -0.017 0.000 0.810 26 E CB 0.018 29.709 29.700 -0.014 0.000 0.742 26 E HN 0.824 nan 8.360 nan 0.000 0.466 27 D N -1.533 118.857 120.400 -0.017 0.000 2.520 27 D HA 0.108 4.751 4.640 0.006 0.000 0.223 27 D C 0.063 176.355 176.300 -0.014 0.000 1.186 27 D CA -0.223 53.769 54.000 -0.014 0.000 0.821 27 D CB 0.313 41.105 40.800 -0.012 0.000 1.072 27 D HN -0.087 nan 8.370 nan 0.000 0.518 28 R N -0.049 120.439 120.500 -0.019 0.000 2.579 28 R HA 0.217 4.561 4.340 0.006 0.000 0.260 28 R C -1.816 174.469 176.300 -0.025 0.000 1.103 28 R CA -0.488 55.601 56.100 -0.018 0.000 0.942 28 R CB 1.786 32.077 30.300 -0.015 0.000 1.251 28 R HN -0.007 nan 8.270 nan 0.000 0.450 29 E N 5.185 125.373 120.200 -0.020 0.000 2.115 29 E HA 0.220 4.574 4.350 0.006 0.000 0.282 29 E C -0.408 176.179 176.600 -0.021 0.000 0.987 29 E CA -0.664 55.721 56.400 -0.025 0.000 0.797 29 E CB 0.699 30.390 29.700 -0.016 0.000 1.086 29 E HN 0.278 nan 8.360 nan 0.000 0.397 30 I N 3.726 124.273 120.570 -0.037 0.000 2.440 30 I HA 0.149 4.322 4.170 0.006 0.000 0.294 30 I C 0.317 176.427 176.117 -0.012 0.000 0.995 30 I CA -0.502 60.783 61.300 -0.025 0.000 1.306 30 I CB 1.248 39.217 38.000 -0.052 0.000 1.407 30 I HN 0.591 nan 8.210 nan 0.000 0.501 31 Q N 5.066 124.875 119.800 0.015 0.000 2.257 31 Q HA 0.531 4.875 4.340 0.006 0.000 0.255 31 Q C -0.653 175.376 176.000 0.049 0.000 0.920 31 Q CA -0.384 55.436 55.803 0.028 0.000 0.927 31 Q CB 2.109 30.868 28.738 0.035 0.000 1.229 31 Q HN 0.463 nan 8.270 nan 0.000 0.433 32 I N 3.847 124.451 120.570 0.057 0.000 2.301 32 I HA 0.028 4.202 4.170 0.006 0.000 0.292 32 I C 0.523 176.684 176.117 0.073 0.000 1.046 32 I CA -0.169 61.182 61.300 0.086 0.000 1.282 32 I CB 0.618 38.688 38.000 0.117 0.000 1.409 32 I HN 0.682 nan 8.210 nan 0.000 0.484 33 I N 3.569 124.185 120.570 0.076 0.000 2.729 33 I HA 0.056 4.230 4.170 0.006 0.000 0.256 33 I C 0.976 177.132 176.117 0.066 0.000 1.115 33 I CA 0.964 62.305 61.300 0.068 0.000 1.446 33 I CB -0.433 37.612 38.000 0.075 0.000 1.176 33 I HN 0.627 nan 8.210 nan 0.000 0.446 34 S N 0.470 116.214 115.700 0.073 0.000 2.547 34 S HA 0.597 5.071 4.470 0.006 0.000 0.270 34 S C -0.925 173.716 174.600 0.068 0.000 1.150 34 S CA -0.932 57.309 58.200 0.069 0.000 0.850 34 S CB 2.779 66.025 63.200 0.076 0.000 1.118 34 S HN 0.103 nan 8.310 nan 0.000 0.461 35 K N 1.049 121.486 120.400 0.062 0.000 2.427 35 K HA 0.534 4.857 4.320 0.006 0.000 0.252 35 K C -1.872 174.778 176.600 0.083 0.000 0.931 35 K CA -0.495 55.824 56.287 0.053 0.000 0.793 35 K CB 2.134 34.646 32.500 0.020 0.000 1.211 35 K HN 0.590 nan 8.250 nan 0.000 0.426 36 F N 2.939 122.862 119.950 -0.045 0.000 2.415 36 F HA 0.212 4.744 4.527 0.008 0.000 0.348 36 F C 1.102 176.879 175.800 -0.039 0.000 1.119 36 F CA -0.259 57.709 58.000 -0.054 0.000 1.069 36 F CB 1.094 40.029 39.000 -0.108 0.000 1.124 36 F HN 0.583 nan 8.300 nan 0.000 0.472 37 E N 2.995 122.890 120.200 -0.508 0.000 2.170 37 E HA -0.060 4.293 4.350 0.006 0.000 0.191 37 E C -0.175 176.358 176.600 -0.110 0.000 0.981 37 E CA 0.724 56.991 56.400 -0.222 0.000 0.830 37 E CB 0.297 29.861 29.700 -0.227 0.000 0.775 37 E HN 0.666 nan 8.360 nan 0.000 0.470 38 E N 0.907 120.996 120.200 -0.185 0.000 2.349 38 E HA 0.178 4.531 4.350 0.006 0.000 0.290 38 E C -2.702 173.936 176.600 0.064 0.000 0.901 38 E CA -1.878 54.482 56.400 -0.068 0.000 0.800 38 E CB 1.946 31.558 29.700 -0.148 0.000 1.303 38 E HN -0.179 nan 8.360 nan 0.000 0.397 39 P HA -0.003 nan 4.420 nan 0.000 0.269 39 P C -0.298 177.168 177.300 0.276 0.000 1.215 39 P CA -0.517 62.646 63.100 0.105 0.000 0.780 39 P CB 0.669 32.502 31.700 0.221 0.000 0.898 40 L N 3.484 124.921 121.223 0.358 0.000 2.433 40 L HA 0.254 4.597 4.340 0.006 0.000 0.275 40 L C -0.288 176.699 176.870 0.196 0.000 1.128 40 L CA 0.258 55.248 54.840 0.251 0.000 0.875 40 L CB -0.814 41.404 42.059 0.264 0.000 1.171 40 L HN 0.209 nan 8.230 nan 0.000 0.463 41 I N 5.754 126.403 120.570 0.132 0.000 2.466 41 I HA 0.444 4.618 4.170 0.006 0.000 0.289 41 I C -0.975 175.183 176.117 0.067 0.000 1.026 41 I CA -0.752 60.578 61.300 0.050 0.000 1.078 41 I CB 1.974 39.828 38.000 -0.244 0.000 1.249 41 I HN 0.205 nan 8.210 nan 0.000 0.429 42 V N 6.657 126.630 119.914 0.098 0.000 2.531 42 V HA 0.393 4.516 4.120 0.006 0.000 0.301 42 V C -0.125 176.041 176.094 0.120 0.000 1.034 42 V CA -0.796 61.524 62.300 0.033 0.000 0.865 42 V CB 2.178 33.876 31.823 -0.207 0.000 0.995 42 V HN 0.375 nan 8.190 nan 0.000 0.424 43 V N 6.421 126.404 119.914 0.116 0.000 2.432 43 V HA 0.476 4.600 4.120 0.006 0.000 0.275 43 V C -0.160 176.013 176.094 0.132 0.000 1.043 43 V CA -0.263 62.129 62.300 0.153 0.000 0.925 43 V CB 1.334 33.245 31.823 0.147 0.000 0.985 43 V HN 0.632 nan 8.190 nan 0.000 0.466 44 L N 4.366 125.678 121.223 0.147 0.000 2.362 44 L HA 0.797 5.141 4.340 0.006 0.000 0.275 44 L C 0.564 177.503 176.870 0.115 0.000 0.998 44 L CA -0.335 54.578 54.840 0.120 0.000 0.820 44 L CB 2.023 44.153 42.059 0.119 0.000 1.270 44 L HN 0.738 nan 8.230 nan 0.000 0.415 45 G N 0.010 108.862 108.800 0.087 0.000 2.441 45 G HA2 0.353 4.317 3.960 0.006 0.000 0.334 45 G HA3 0.353 4.317 3.960 0.006 0.000 0.334 45 G C 0.110 175.044 174.900 0.058 0.000 1.161 45 G CA -0.350 44.797 45.100 0.078 0.000 0.935 45 G HN 0.732 nan 8.290 nan 0.000 0.488 46 N N -0.629 118.104 118.700 0.056 0.000 2.747 46 N HA -0.203 4.541 4.740 0.006 0.000 0.249 46 N C 1.286 176.814 175.510 0.031 0.000 1.107 46 N CA 0.987 54.060 53.050 0.038 0.000 0.707 46 N CB -0.963 37.539 38.487 0.025 0.000 1.054 46 N HN 0.254 nan 8.380 nan 0.000 0.555 47 V N -0.773 119.167 119.914 0.043 0.000 2.379 47 V HA 0.003 4.126 4.120 0.006 0.000 0.245 47 V C 1.372 177.479 176.094 0.021 0.000 1.044 47 V CA 1.499 63.817 62.300 0.030 0.000 1.036 47 V CB -0.183 31.665 31.823 0.041 0.000 0.664 47 V HN 0.323 nan 8.190 nan 0.000 0.453 48 L N 0.063 121.304 121.223 0.029 0.000 2.362 48 L HA 0.476 4.819 4.340 0.006 0.000 0.271 48 L C 0.224 177.107 176.870 0.021 0.000 1.002 48 L CA -0.442 54.409 54.840 0.020 0.000 0.818 48 L CB 2.117 44.189 42.059 0.022 0.000 1.298 48 L HN 0.222 nan 8.230 nan 0.000 0.420 49 S N -0.556 115.150 115.700 0.010 0.000 2.600 49 S HA 0.076 4.550 4.470 0.006 0.000 0.265 49 S C 0.504 175.109 174.600 0.009 0.000 1.325 49 S CA -0.568 57.637 58.200 0.009 0.000 1.002 49 S CB 1.052 64.252 63.200 0.000 0.000 0.921 49 S HN 0.611 nan 8.310 nan 0.000 0.554 50 D N 0.891 121.296 120.400 0.009 0.000 2.149 50 D HA -0.114 4.530 4.640 0.006 0.000 0.198 50 D C 1.766 178.060 176.300 -0.010 0.000 0.990 50 D CA 1.713 55.717 54.000 0.005 0.000 0.839 50 D CB -0.389 40.414 40.800 0.005 0.000 0.948 50 D HN 0.838 nan 8.370 nan 0.000 0.460 51 E N 1.288 121.480 120.200 -0.014 0.000 2.077 51 E HA -0.176 4.177 4.350 0.006 0.000 0.193 51 E C 1.770 178.351 176.600 -0.030 0.000 0.989 51 E CA 1.256 57.642 56.400 -0.024 0.000 0.800 51 E CB -0.092 29.595 29.700 -0.021 0.000 0.746 51 E HN 0.301 nan 8.360 nan 0.000 0.452 52 E N -0.610 119.577 120.200 -0.022 0.000 2.085 52 E HA -0.199 4.155 4.350 0.006 0.000 0.194 52 E C 2.254 178.836 176.600 -0.031 0.000 0.994 52 E CA 1.330 57.714 56.400 -0.025 0.000 0.801 52 E CB -0.245 29.446 29.700 -0.016 0.000 0.743 52 E HN 0.367 nan 8.360 nan 0.000 0.453 53 C N 1.256 120.544 119.300 -0.020 0.000 2.413 53 C HA -0.142 4.321 4.460 0.006 0.000 0.276 53 C C 2.181 177.127 174.990 -0.072 0.000 1.236 53 C CA 0.723 59.728 59.018 -0.021 0.000 1.735 53 C CB -0.757 26.987 27.740 0.008 0.000 2.031 53 C HN 0.454 nan 8.230 nan 0.000 0.474 54 D N 0.424 120.777 120.400 -0.080 0.000 2.144 54 D HA -0.096 4.547 4.640 0.006 0.000 0.200 54 D C 2.117 178.337 176.300 -0.134 0.000 0.978 54 D CA 1.069 54.995 54.000 -0.123 0.000 0.833 54 D CB -0.488 40.258 40.800 -0.091 0.000 0.961 54 D HN 0.611 nan 8.370 nan 0.000 0.470 55 E N 0.108 120.251 120.200 -0.094 0.000 2.106 55 E HA -0.071 4.282 4.350 0.006 0.000 0.192 55 E C 2.300 178.841 176.600 -0.098 0.000 0.984 55 E CA 0.351 56.698 56.400 -0.088 0.000 0.806 55 E CB -0.024 29.638 29.700 -0.064 0.000 0.750 55 E HN 0.262 nan 8.360 nan 0.000 0.458 56 L N 0.673 121.842 121.223 -0.090 0.000 2.083 56 L HA -0.187 4.156 4.340 0.006 0.000 0.209 56 L C 2.416 179.219 176.870 -0.112 0.000 1.083 56 L CA 0.914 55.707 54.840 -0.079 0.000 0.752 56 L CB -0.380 41.654 42.059 -0.043 0.000 0.899 56 L HN 0.171 nan 8.230 nan 0.000 0.433 57 I N -0.138 120.303 120.570 -0.216 0.000 2.179 57 I HA -0.280 3.894 4.170 0.006 0.000 0.242 57 I C 2.449 178.350 176.117 -0.359 0.000 1.088 57 I CA 1.386 62.405 61.300 -0.469 0.000 1.357 57 I CB -0.299 37.211 38.000 -0.816 0.000 1.051 57 I HN 0.275 nan 8.210 nan 0.000 0.409 58 E N 0.836 120.888 120.200 -0.247 0.000 2.085 58 E HA -0.233 4.120 4.350 0.006 0.000 0.194 58 E C 2.290 178.830 176.600 -0.100 0.000 0.994 58 E CA 1.271 57.576 56.400 -0.157 0.000 0.801 58 E CB -0.194 29.436 29.700 -0.117 0.000 0.743 58 E HN 0.463 nan 8.360 nan 0.000 0.453 59 L N 0.964 122.133 121.223 -0.090 0.000 2.093 59 L HA -0.165 4.179 4.340 0.006 0.000 0.208 59 L C 2.733 179.580 176.870 -0.037 0.000 1.085 59 L CA 1.252 56.053 54.840 -0.065 0.000 0.755 59 L CB -0.467 41.545 42.059 -0.079 0.000 0.904 59 L HN 0.211 nan 8.230 nan 0.000 0.435 60 S N -0.366 115.327 115.700 -0.012 0.000 2.383 60 S HA -0.190 4.283 4.470 0.006 0.000 0.227 60 S C 1.972 176.626 174.600 0.091 0.000 1.026 60 S CA 0.838 59.078 58.200 0.066 0.000 0.981 60 S CB -0.212 63.099 63.200 0.185 0.000 0.818 60 S HN 0.330 nan 8.310 nan 0.000 0.472 61 K N 1.063 121.500 120.400 0.062 0.000 2.097 61 K HA 0.056 4.379 4.320 0.006 0.000 0.205 61 K C 2.517 179.142 176.600 0.042 0.000 1.050 61 K CA 1.418 57.752 56.287 0.078 0.000 0.938 61 K CB -0.273 32.244 32.500 0.028 0.000 0.718 61 K HN 0.370 nan 8.250 nan 0.000 0.442 62 S N 1.110 116.816 115.700 0.010 0.000 2.368 62 S HA -0.148 4.325 4.470 0.006 0.000 0.224 62 S C 1.853 176.459 174.600 0.011 0.000 1.029 62 S CA 1.380 59.582 58.200 0.003 0.000 0.988 62 S CB -0.116 63.075 63.200 -0.015 0.000 0.838 62 S HN 0.204 nan 8.310 nan 0.000 0.462 63 K N 1.617 122.023 120.400 0.010 0.000 2.057 63 K HA 0.053 4.377 4.320 0.006 0.000 0.207 63 K C 1.290 177.912 176.600 0.036 0.000 1.049 63 K CA 1.202 57.498 56.287 0.016 0.000 0.931 63 K CB -0.328 32.174 32.500 0.003 0.000 0.714 63 K HN 0.296 nan 8.250 nan 0.000 0.440 64 L N 0.453 121.705 121.223 0.049 0.000 2.645 64 L HA 0.276 4.620 4.340 0.006 0.000 0.234 64 L C 0.533 177.429 176.870 0.045 0.000 1.165 64 L CA -0.470 54.402 54.840 0.053 0.000 0.944 64 L CB -0.154 41.945 42.059 0.067 0.000 1.149 64 L HN 0.174 nan 8.230 nan 0.000 0.446 76 N N 0.298 118.998 118.700 0.000 0.000 2.514 76 N HA 0.631 5.375 4.740 0.006 0.000 0.299 76 N C 0.028 175.533 175.510 -0.009 0.000 1.292 76 N CA -0.135 52.915 53.050 -0.001 0.000 0.963 76 N CB 0.755 39.246 38.487 0.007 0.000 1.124 76 N HN 0.252 nan 8.380 nan 0.000 0.580 77 D N -1.250 119.144 120.400 -0.010 0.000 2.650 77 D HA 0.264 4.908 4.640 0.006 0.000 0.265 77 D C 1.012 177.297 176.300 -0.024 0.000 1.339 77 D CA -0.092 53.895 54.000 -0.023 0.000 0.816 77 D CB 0.049 40.837 40.800 -0.021 0.000 1.091 77 D HN 0.448 nan 8.370 nan 0.000 0.483 78 I N 0.568 121.135 120.570 -0.006 0.000 2.151 78 I HA -0.319 3.855 4.170 0.006 0.000 0.243 78 I C 2.428 178.536 176.117 -0.015 0.000 1.080 78 I CA 1.355 62.665 61.300 0.017 0.000 1.339 78 I CB -0.040 37.986 38.000 0.043 0.000 1.039 78 I HN -0.097 nan 8.210 nan 0.000 0.409 79 R N -0.009 120.448 120.500 -0.072 0.000 2.152 79 R HA -0.130 4.214 4.340 0.006 0.000 0.232 79 R C 1.973 178.093 176.300 -0.301 0.000 1.117 79 R CA 1.907 57.905 56.100 -0.171 0.000 0.981 79 R CB -0.344 29.826 30.300 -0.216 0.000 0.870 79 R HN 0.546 nan 8.270 nan 0.000 0.451 80 T N -3.715 110.698 114.554 -0.235 0.000 3.044 80 T HA 0.160 4.514 4.350 0.006 0.000 0.260 80 T C 1.351 176.009 174.700 -0.071 0.000 1.019 80 T CA 0.263 62.204 62.100 -0.265 0.000 0.921 80 T CB 0.553 69.341 68.868 -0.132 0.000 1.053 80 T HN 0.179 nan 8.240 nan 0.000 0.533 81 S N 1.895 117.565 115.700 -0.050 0.000 3.386 81 S HA 0.152 4.625 4.470 0.006 0.000 0.181 81 S C 2.071 176.689 174.600 0.029 0.000 0.763 81 S CA 0.548 58.724 58.200 -0.040 0.000 0.847 81 S CB -0.296 62.874 63.200 -0.050 0.000 0.980 81 S HN 0.401 nan 8.310 nan 0.000 0.676 82 S N 1.303 117.038 115.700 0.058 0.000 2.436 82 S HA 0.487 4.960 4.470 0.006 0.000 0.228 82 S C 1.359 176.148 174.600 0.315 0.000 1.014 82 S CA 0.265 58.542 58.200 0.127 0.000 0.950 82 S CB -1.229 62.031 63.200 0.100 0.000 0.784 82 S HN 1.924 nan 8.310 nan 0.000 0.504 83 G N 0.988 109.935 108.800 0.245 0.000 2.722 83 G HA2 0.283 4.246 3.960 0.006 0.000 0.686 83 G HA3 0.283 4.246 3.960 0.006 0.000 0.686 83 G C -0.207 174.879 174.900 0.311 0.000 1.282 83 G CA -0.730 44.536 45.100 0.277 0.000 0.817 83 G HN 1.245 nan 8.290 nan 0.000 0.605 84 A N 1.493 124.426 122.820 0.188 0.000 2.522 84 A HA 0.519 4.843 4.320 0.006 0.000 0.256 84 A C 0.204 177.826 177.584 0.064 0.000 1.086 84 A CA 0.454 52.573 52.037 0.136 0.000 0.763 84 A CB 0.014 19.071 19.000 0.095 0.000 1.024 84 A HN 1.894 nan 8.150 nan 0.000 0.502 85 F N 4.512 124.390 119.950 -0.120 0.000 2.424 85 F HA 0.491 5.013 4.527 -0.008 0.000 0.356 85 F C -0.148 175.540 175.800 -0.187 0.000 1.110 85 F CA -0.692 57.070 58.000 -0.396 0.000 1.161 85 F CB 0.404 39.252 39.000 -0.253 0.000 1.115 85 F HN 0.453 nan 8.300 nan 0.000 0.507 86 L N 6.047 126.757 121.223 -0.855 0.000 2.349 86 L HA 0.201 4.544 4.340 0.006 0.000 0.275 86 L C 0.013 176.273 176.870 -1.017 0.000 1.115 86 L CA -0.852 53.588 54.840 -0.666 0.000 0.820 86 L CB 0.384 42.213 42.059 -0.382 0.000 1.135 86 L HN 0.558 nan 8.230 nan 0.000 0.445 87 D N 2.122 122.197 120.400 -0.541 0.000 2.443 87 D HA 0.010 4.653 4.640 0.006 0.000 0.239 87 D C -0.366 175.773 176.300 -0.268 0.000 1.136 87 D CA -0.048 53.743 54.000 -0.348 0.000 0.879 87 D CB 0.798 41.518 40.800 -0.133 0.000 1.195 87 D HN 0.365 nan 8.370 nan 0.000 0.443 88 D N 1.629 121.938 120.400 -0.152 0.000 2.450 88 D HA 0.073 4.716 4.640 0.006 0.000 0.247 88 D C 0.598 176.866 176.300 -0.054 0.000 1.162 88 D CA 0.370 54.326 54.000 -0.073 0.000 0.879 88 D CB 0.432 41.240 40.800 0.013 0.000 1.163 88 D HN 0.408 nan 8.370 nan 0.000 0.472 89 N N -0.148 118.519 118.700 -0.055 0.000 3.204 89 N HA 0.027 4.771 4.740 0.006 0.000 0.285 89 N C 0.537 176.029 175.510 -0.030 0.000 1.536 89 N CA -0.688 52.338 53.050 -0.040 0.000 0.832 89 N CB 0.852 39.309 38.487 -0.050 0.000 1.645 89 N HN 0.076 nan 8.380 nan 0.000 0.586 90 E N -0.510 119.675 120.200 -0.024 0.000 2.110 90 E HA -0.109 4.244 4.350 0.006 0.000 0.193 90 E C 1.413 178.000 176.600 -0.023 0.000 0.988 90 E CA 0.804 57.193 56.400 -0.019 0.000 0.804 90 E CB -0.046 29.645 29.700 -0.016 0.000 0.745 90 E HN 0.548 nan 8.360 nan 0.000 0.458 91 L N 1.112 122.316 121.223 -0.032 0.000 1.994 91 L HA -0.180 4.164 4.340 0.006 0.000 0.208 91 L C 2.614 179.463 176.870 -0.036 0.000 1.071 91 L CA 2.881 57.700 54.840 -0.035 0.000 0.745 91 L CB -1.213 40.820 42.059 -0.043 0.000 0.892 91 L HN 0.226 nan 8.230 nan 0.000 0.431 92 T N -2.793 111.732 114.554 -0.048 0.000 2.788 92 T HA -0.101 4.253 4.350 0.006 0.000 0.268 92 T C 1.912 176.601 174.700 -0.019 0.000 1.044 92 T CA 1.095 63.166 62.100 -0.047 0.000 1.139 92 T CB -0.975 67.844 68.868 -0.082 0.000 0.867 92 T HN 0.395 nan 8.240 nan 0.000 0.454 93 A N 2.209 125.021 122.820 -0.012 0.000 1.902 93 A HA -0.041 4.282 4.320 0.006 0.000 0.217 93 A C 2.404 179.989 177.584 0.002 0.000 1.181 93 A CA 1.946 53.985 52.037 0.004 0.000 0.623 93 A CB -0.754 18.249 19.000 0.005 0.000 0.818 93 A HN 0.647 nan 8.150 nan 0.000 0.443 94 K N -0.218 120.178 120.400 -0.006 0.000 2.026 94 K HA -0.090 4.234 4.320 0.006 0.000 0.208 94 K C 1.836 178.432 176.600 -0.007 0.000 1.048 94 K CA 1.697 57.980 56.287 -0.007 0.000 0.929 94 K CB -0.322 32.171 32.500 -0.012 0.000 0.713 94 K HN 0.474 nan 8.250 nan 0.000 0.439 95 I N 1.191 121.755 120.570 -0.010 0.000 2.252 95 I HA -0.225 3.949 4.170 0.006 0.000 0.245 95 I C 2.058 178.174 176.117 -0.002 0.000 1.102 95 I CA 1.365 62.660 61.300 -0.009 0.000 1.385 95 I CB -0.209 37.782 38.000 -0.015 0.000 1.064 95 I HN 0.280 nan 8.210 nan 0.000 0.414 96 E N 0.746 120.950 120.200 0.006 0.000 2.153 96 E HA -0.269 4.085 4.350 0.006 0.000 0.194 96 E C 2.106 178.717 176.600 0.018 0.000 0.988 96 E CA 1.051 57.463 56.400 0.021 0.000 0.811 96 E CB -0.044 29.680 29.700 0.041 0.000 0.746 96 E HN 0.352 nan 8.360 nan 0.000 0.466 97 K N 1.278 121.685 120.400 0.011 0.000 2.026 97 K HA -0.179 4.145 4.320 0.006 0.000 0.208 97 K C 2.277 178.875 176.600 -0.003 0.000 1.048 97 K CA 1.156 57.446 56.287 0.006 0.000 0.929 97 K CB 0.013 32.515 32.500 0.003 0.000 0.713 97 K HN -0.080 nan 8.250 nan 0.000 0.439 98 R N 0.735 121.231 120.500 -0.007 0.000 2.083 98 R HA -0.108 4.235 4.340 0.006 0.000 0.237 98 R C 2.270 178.560 176.300 -0.016 0.000 1.137 98 R CA 1.743 57.834 56.100 -0.015 0.000 0.951 98 R CB -0.304 29.987 30.300 -0.015 0.000 0.851 98 R HN 0.278 nan 8.270 nan 0.000 0.434 99 I N 0.221 120.789 120.570 -0.004 0.000 2.208 99 I HA -0.289 3.885 4.170 0.006 0.000 0.245 99 I C 2.555 178.676 176.117 0.008 0.000 1.097 99 I CA 1.409 62.713 61.300 0.006 0.000 1.363 99 I CB -0.350 37.658 38.000 0.012 0.000 1.051 99 I HN 0.277 nan 8.210 nan 0.000 0.413 100 S N 0.105 115.808 115.700 0.004 0.000 2.382 100 S HA -0.184 4.289 4.470 0.006 0.000 0.228 100 S C 2.211 176.801 174.600 -0.016 0.000 1.027 100 S CA 2.011 60.208 58.200 -0.005 0.000 0.991 100 S CB -0.139 63.059 63.200 -0.004 0.000 0.823 100 S HN 0.411 nan 8.310 nan 0.000 0.469 101 S N 1.072 116.760 115.700 -0.020 0.000 2.368 101 S HA 0.101 4.574 4.470 0.006 0.000 0.225 101 S C 1.063 175.651 174.600 -0.020 0.000 1.030 101 S CA 0.763 58.950 58.200 -0.021 0.000 0.999 101 S CB -0.417 62.761 63.200 -0.037 0.000 0.844 101 S HN 0.501 nan 8.310 nan 0.000 0.459 105 V N 1.121 120.969 119.914 -0.110 0.000 2.686 105 V HA 0.562 4.686 4.120 0.006 0.000 0.306 105 V C -2.380 173.605 176.094 -0.181 0.000 1.065 105 V CA -1.752 60.421 62.300 -0.213 0.000 0.894 105 V CB 2.398 34.091 31.823 -0.217 0.000 1.004 105 V HN -0.111 nan 8.190 nan 0.000 0.424 106 P HA 0.134 nan 4.420 nan 0.000 0.267 106 P C 0.647 177.957 177.300 0.016 0.000 1.200 106 P CA 0.076 63.130 63.100 -0.077 0.000 0.772 106 P CB 0.779 32.464 31.700 -0.024 0.000 0.855 107 A N 2.520 125.374 122.820 0.056 0.000 2.076 107 A HA -0.181 4.143 4.320 0.006 0.000 0.220 107 A C 2.032 179.712 177.584 0.160 0.000 1.160 107 A CA 2.025 54.120 52.037 0.097 0.000 0.653 107 A CB -1.623 17.423 19.000 0.076 0.000 0.801 107 A HN 0.616 nan 8.150 nan 0.000 0.455 108 S N -0.800 115.009 115.700 0.182 0.000 2.469 108 S HA -0.195 4.279 4.470 0.006 0.000 0.238 108 S C 1.424 176.186 174.600 0.269 0.000 0.998 108 S CA 1.278 59.604 58.200 0.210 0.000 0.957 108 S CB -0.911 62.401 63.200 0.186 0.000 0.764 108 S HN 0.800 nan 8.310 nan 0.000 0.514 109 H N 0.771 119.898 119.070 0.095 0.000 2.553 109 H HA 0.278 4.837 4.556 0.004 0.000 0.265 109 H C 1.261 176.656 175.328 0.111 0.000 0.964 109 H CA -0.072 56.036 56.048 0.101 0.000 1.156 109 H CB 0.082 29.866 29.762 0.036 0.000 1.411 109 H HN 0.522 nan 8.280 nan 0.000 0.558 110 G N 0.514 109.459 108.800 0.242 0.000 2.448 110 G HA2 0.061 4.024 3.960 0.006 0.000 0.285 110 G HA3 0.061 4.024 3.960 0.006 0.000 0.285 110 G C 0.438 175.452 174.900 0.190 0.000 1.176 110 G CA -0.425 44.781 45.100 0.176 0.000 0.852 110 G HN 0.311 nan 8.290 nan 0.000 0.530 111 E N 0.090 120.346 120.200 0.093 0.000 2.427 111 E HA 0.231 4.585 4.350 0.006 0.000 0.196 111 E C 1.347 178.223 176.600 0.460 0.000 1.028 111 E CA 0.591 57.045 56.400 0.090 0.000 0.864 111 E CB 0.104 29.791 29.700 -0.021 0.000 0.813 111 E HN 0.918 nan 8.360 nan 0.000 0.514 112 G N 0.962 110.005 108.800 0.405 0.000 2.699 112 G HA2 -0.223 3.740 3.960 0.006 0.000 0.686 112 G HA3 -0.223 3.740 3.960 0.006 0.000 0.686 112 G C -0.562 174.565 174.900 0.379 0.000 1.301 112 G CA -0.940 44.413 45.100 0.421 0.000 0.816 112 G HN 0.085 nan 8.290 nan 0.000 0.595 113 L N 1.251 122.557 121.223 0.139 0.000 2.462 113 L HA 0.372 4.716 4.340 0.006 0.000 0.272 113 L C 0.561 177.431 176.870 0.001 0.000 1.166 113 L CA -0.082 54.785 54.840 0.046 0.000 0.880 113 L CB 0.392 42.423 42.059 -0.047 0.000 1.142 113 L HN 0.584 nan 8.230 nan 0.000 0.473 114 H N 3.124 122.192 119.070 -0.002 0.000 2.495 114 H HA 0.513 5.077 4.556 0.014 0.000 0.348 114 H C -0.499 174.828 175.328 -0.001 0.000 1.113 114 H CA -0.596 55.489 56.048 0.061 0.000 1.195 114 H CB 1.731 31.580 29.762 0.146 0.000 1.521 114 H HN 0.276 nan 8.280 nan 0.000 0.509 115 I N 4.483 125.133 120.570 0.134 0.000 2.354 115 I HA 0.236 4.410 4.170 0.006 0.000 0.292 115 I C -0.588 175.606 176.117 0.128 0.000 0.989 115 I CA -0.639 60.745 61.300 0.141 0.000 1.188 115 I CB 0.701 38.807 38.000 0.178 0.000 1.342 115 I HN 0.363 nan 8.210 nan 0.000 0.457 116 L N 6.994 128.266 121.223 0.081 0.000 2.342 116 L HA 0.561 4.904 4.340 0.006 0.000 0.271 116 L C 0.010 176.706 176.870 -0.291 0.000 1.008 116 L CA -0.349 54.430 54.840 -0.102 0.000 0.818 116 L CB 1.709 43.739 42.059 -0.048 0.000 1.296 116 L HN 0.664 nan 8.230 nan 0.000 0.427 117 N N 0.697 118.979 118.700 -0.696 0.000 2.264 117 N HA 0.396 5.140 4.740 0.006 0.000 0.288 117 N C -1.868 173.057 175.510 -0.974 0.000 1.094 117 N CA -0.623 51.843 53.050 -0.973 0.000 0.817 117 N CB 1.881 39.233 38.487 -1.892 0.000 1.604 117 N HN 0.409 nan 8.380 nan 0.000 0.473 118 Y N 0.255 120.351 120.300 -0.340 0.000 2.338 118 Y HA 0.337 4.878 4.550 -0.014 0.000 0.333 118 Y C 0.220 176.026 175.900 -0.156 0.000 0.968 118 Y CA -0.855 57.147 58.100 -0.163 0.000 1.123 118 Y CB 1.541 39.971 38.460 -0.049 0.000 1.165 118 Y HN 0.342 nan 8.280 nan 0.000 0.452 119 E N 1.235 121.429 120.200 -0.010 0.000 2.359 119 E HA 0.274 4.628 4.350 0.006 0.000 0.255 119 E C -0.232 176.392 176.600 0.041 0.000 1.191 119 E CA -0.910 55.493 56.400 0.004 0.000 0.952 119 E CB 1.318 31.009 29.700 -0.014 0.000 1.152 119 E HN 0.327 nan 8.360 nan 0.000 0.496 120 V N 2.550 122.483 119.914 0.031 0.000 2.681 120 V HA -0.146 3.977 4.120 0.006 0.000 0.306 120 V C 0.348 176.455 176.094 0.023 0.000 1.077 120 V CA 1.112 63.427 62.300 0.026 0.000 1.224 120 V CB -0.334 31.501 31.823 0.021 0.000 0.879 120 V HN 0.665 nan 8.190 nan 0.000 0.494 121 D N 2.268 122.678 120.400 0.017 0.000 3.041 121 D HA -0.158 4.485 4.640 0.006 0.000 0.220 121 D C 0.324 176.641 176.300 0.029 0.000 1.157 121 D CA 1.093 55.100 54.000 0.012 0.000 0.876 121 D CB -0.654 40.150 40.800 0.006 0.000 1.107 121 D HN 0.830 nan 8.370 nan 0.000 0.422 122 Q N -0.211 119.625 119.800 0.060 0.000 2.306 122 Q HA 0.611 4.954 4.340 0.006 0.000 0.265 122 Q C 0.430 176.504 176.000 0.123 0.000 1.022 122 Q CA -0.608 55.266 55.803 0.117 0.000 0.853 122 Q CB 2.544 31.388 28.738 0.176 0.000 1.327 122 Q HN 0.328 nan 8.270 nan 0.000 0.449 123 Q N 0.598 120.480 119.800 0.135 0.000 2.737 123 Q HA 0.523 4.867 4.340 0.006 0.000 0.307 123 Q C -1.667 174.398 176.000 0.107 0.000 0.905 123 Q CA -1.020 54.779 55.803 -0.006 0.000 0.753 123 Q CB 1.376 30.082 28.738 -0.053 0.000 1.463 123 Q HN 0.665 nan 8.270 nan 0.000 0.455 124 Y N -1.143 119.097 120.300 -0.100 0.000 2.442 124 Y HA 0.593 5.200 4.550 0.095 0.000 0.344 124 Y C -1.103 174.740 175.900 -0.096 0.000 0.976 124 Y CA -1.210 56.843 58.100 -0.079 0.000 1.040 124 Y CB 1.444 39.857 38.460 -0.079 0.000 1.228 124 Y HN 0.744 nan 8.280 nan 0.000 0.451 125 K N 2.264 122.673 120.400 0.015 0.000 2.355 125 K HA 0.659 4.983 4.320 0.006 0.000 0.270 125 K C 0.016 176.562 176.600 -0.091 0.000 1.003 125 K CA -0.153 56.106 56.287 -0.046 0.000 0.957 125 K CB 0.733 33.211 32.500 -0.037 0.000 0.939 125 K HN 0.868 nan 8.250 nan 0.000 0.482 126 A N 2.530 125.236 122.820 -0.191 0.000 2.546 126 A HA 0.159 4.482 4.320 0.006 0.000 0.243 126 A C -0.304 177.105 177.584 -0.291 0.000 1.063 126 A CA 0.227 52.043 52.037 -0.368 0.000 0.757 126 A CB -0.788 17.979 19.000 -0.388 0.000 0.991 126 A HN 1.044 nan 8.150 nan 0.000 0.503 127 H N -0.775 117.905 119.070 -0.651 0.000 2.960 127 H HA 0.703 5.274 4.556 0.024 0.000 0.323 127 H C -1.699 173.100 175.328 -0.881 0.000 1.326 127 H CA -1.075 54.554 56.048 -0.698 0.000 1.124 127 H CB 0.627 30.136 29.762 -0.422 0.000 1.853 127 H HN 0.450 nan 8.280 nan 0.000 0.536 128 Y N 0.195 120.125 120.300 -0.616 0.000 2.352 128 Y HA 0.192 4.745 4.550 0.004 0.000 0.326 128 Y C 0.647 176.020 175.900 -0.879 0.000 1.166 128 Y CA -0.581 57.014 58.100 -0.842 0.000 1.182 128 Y CB 0.946 38.662 38.460 -1.241 0.000 1.216 128 Y HN 0.723 nan 8.280 nan 0.000 0.474 129 D N 0.281 120.328 120.400 -0.589 0.000 2.234 129 D HA -0.076 4.567 4.640 0.006 0.000 0.205 129 D C -0.009 175.871 176.300 -0.700 0.000 0.962 129 D CA 0.801 54.486 54.000 -0.525 0.000 0.855 129 D CB -0.184 40.525 40.800 -0.152 0.000 0.951 129 D HN 0.516 nan 8.370 nan 0.000 0.500 130 Y N -0.470 119.475 120.300 -0.592 0.000 2.326 130 Y HA 0.410 4.969 4.550 0.016 0.000 0.333 130 Y C 0.026 175.663 175.900 -0.437 0.000 1.240 130 Y CA -1.540 56.287 58.100 -0.454 0.000 1.365 130 Y CB -0.152 38.219 38.460 -0.148 0.000 1.289 130 Y HN -0.334 nan 8.280 nan 0.000 0.548 131 F N 1.203 121.223 119.950 0.116 0.000 2.382 131 F HA 0.549 5.065 4.527 -0.018 0.000 0.331 131 F C 0.809 176.640 175.800 0.051 0.000 1.121 131 F CA -0.645 57.358 58.000 0.005 0.000 1.183 131 F CB 0.428 39.397 39.000 -0.053 0.000 1.207 131 F HN 0.808 nan 8.300 nan 0.000 0.555 132 A N 1.452 124.343 122.820 0.118 0.000 2.445 132 A HA 0.094 4.418 4.320 0.006 0.000 0.242 132 A C 1.552 179.085 177.584 -0.084 0.000 1.075 132 A CA -0.276 51.756 52.037 -0.008 0.000 0.777 132 A CB -0.063 18.863 19.000 -0.123 0.000 1.013 132 A HN 0.977 nan 8.150 nan 0.000 0.493 133 E N 0.285 120.500 120.200 0.024 0.000 2.187 133 E HA -0.323 4.031 4.350 0.006 0.000 0.199 133 E C 1.388 178.007 176.600 0.033 0.000 1.004 133 E CA 2.193 58.621 56.400 0.047 0.000 0.813 133 E CB -0.210 29.540 29.700 0.083 0.000 0.736 133 E HN 1.002 nan 8.360 nan 0.000 0.468 134 H N -1.345 117.762 119.070 0.062 0.000 2.502 134 H HA 0.173 4.733 4.556 0.006 0.000 0.283 134 H C 1.061 176.407 175.328 0.030 0.000 1.015 134 H CA 0.570 56.642 56.048 0.040 0.000 1.298 134 H CB -0.108 29.673 29.762 0.033 0.000 1.411 134 H HN -0.117 nan 8.280 nan 0.000 0.556 135 S N 0.309 115.814 115.700 -0.326 0.000 2.579 135 S HA -0.013 4.461 4.470 0.006 0.000 0.275 135 S C 1.662 176.187 174.600 -0.126 0.000 1.345 135 S CA -0.390 57.655 58.200 -0.258 0.000 1.031 135 S CB 0.737 63.785 63.200 -0.253 0.000 0.892 135 S HN 0.673 nan 8.310 nan 0.000 0.529 136 R N 2.298 122.719 120.500 -0.131 0.000 2.103 136 R HA -0.072 4.271 4.340 0.006 0.000 0.242 136 R C 1.743 177.937 176.300 -0.178 0.000 1.142 136 R CA 2.255 58.279 56.100 -0.128 0.000 0.960 136 R CB -0.563 29.659 30.300 -0.130 0.000 0.858 136 R HN 0.606 nan 8.270 nan 0.000 0.439 137 S N -0.338 115.160 115.700 -0.337 0.000 2.593 137 S HA 0.162 4.635 4.470 0.006 0.000 0.217 137 S C 1.338 175.854 174.600 -0.139 0.000 0.966 137 S CA 0.322 58.279 58.200 -0.405 0.000 0.914 137 S CB 0.817 63.358 63.200 -1.097 0.000 0.776 137 S HN 0.517 nan 8.310 nan 0.000 0.523 138 A N 1.326 124.117 122.820 -0.049 0.000 2.119 138 A HA 0.279 4.603 4.320 0.006 0.000 0.217 138 A C 2.185 179.814 177.584 0.075 0.000 1.153 138 A CA 1.141 53.231 52.037 0.088 0.000 0.692 138 A CB -0.565 18.471 19.000 0.060 0.000 0.799 138 A HN 0.490 nan 8.150 nan 0.000 0.458 139 A N -0.342 122.497 122.820 0.031 0.000 2.066 139 A HA -0.044 4.280 4.320 0.006 0.000 0.218 139 A C 1.179 178.791 177.584 0.046 0.000 1.157 139 A CA 1.423 53.480 52.037 0.034 0.000 0.670 139 A CB -0.264 18.742 19.000 0.011 0.000 0.804 139 A HN 0.474 nan 8.150 nan 0.000 0.453 140 N N 0.375 119.108 118.700 0.055 0.000 2.791 140 N HA 0.128 4.872 4.740 0.006 0.000 0.265 140 N C -1.055 174.523 175.510 0.114 0.000 1.580 140 N CA -0.482 52.607 53.050 0.065 0.000 0.809 140 N CB -0.091 38.429 38.487 0.054 0.000 1.178 140 N HN 0.193 nan 8.380 nan 0.000 0.499 141 N N 0.784 119.565 118.700 0.135 0.000 2.424 141 N HA 0.205 4.949 4.740 0.006 0.000 0.257 141 N C -0.154 175.454 175.510 0.164 0.000 1.250 141 N CA -0.011 53.178 53.050 0.232 0.000 0.946 141 N CB 0.844 39.466 38.487 0.224 0.000 1.175 141 N HN 0.369 nan 8.380 nan 0.000 0.477 142 R N 1.195 121.818 120.500 0.205 0.000 2.623 142 R HA 0.089 4.433 4.340 0.006 0.000 0.271 142 R C 1.272 177.681 176.300 0.181 0.000 1.043 142 R CA 0.303 56.500 56.100 0.162 0.000 1.083 142 R CB 0.384 30.763 30.300 0.132 0.000 0.974 142 R HN 0.642 nan 8.270 nan 0.000 0.436 143 I N -2.558 117.941 120.570 -0.118 0.000 4.471 143 I HA 0.225 4.399 4.170 0.006 0.000 0.326 143 I C -0.148 175.359 176.117 -1.017 0.000 1.300 143 I CA -0.278 60.745 61.300 -0.463 0.000 1.237 143 I CB 0.767 38.402 38.000 -0.610 0.000 1.195 143 I HN 0.492 nan 8.210 nan 0.000 0.427 144 S N -0.098 115.136 115.700 -0.778 0.000 2.567 144 S HA 0.633 5.106 4.470 0.006 0.000 0.270 144 S C -0.597 173.780 174.600 -0.371 0.000 1.152 144 S CA -0.531 57.191 58.200 -0.797 0.000 0.835 144 S CB 2.128 65.066 63.200 -0.437 0.000 1.115 144 S HN 0.102 nan 8.310 nan 0.000 0.459 145 T N 1.649 115.852 114.554 -0.585 0.000 2.893 145 T HA 0.668 5.022 4.350 0.006 0.000 0.293 145 T C -1.568 172.795 174.700 -0.561 0.000 1.027 145 T CA -0.498 61.296 62.100 -0.509 0.000 0.988 145 T CB 1.434 69.843 68.868 -0.766 0.000 1.043 145 T HN 0.717 nan 8.240 nan 0.000 0.461 146 L N 4.106 125.151 121.223 -0.297 0.000 2.325 146 L HA 0.771 5.115 4.340 0.006 0.000 0.281 146 L C -0.684 176.057 176.870 -0.214 0.000 1.004 146 L CA -0.332 54.414 54.840 -0.157 0.000 0.823 146 L CB 1.205 43.258 42.059 -0.009 0.000 1.236 146 L HN 0.501 nan 8.230 nan 0.000 0.415 150 L N 2.382 123.785 121.223 0.300 0.000 2.585 150 L HA 0.236 4.579 4.340 0.006 0.000 0.226 150 L C 0.316 177.288 176.870 0.169 0.000 1.113 150 L CA 0.265 55.223 54.840 0.195 0.000 0.876 150 L CB 0.061 42.229 42.059 0.182 0.000 1.072 150 L HN 0.710 nan 8.230 nan 0.000 0.468 151 N N -2.085 116.756 118.700 0.234 0.000 2.927 151 N HA 0.170 4.913 4.740 0.006 0.000 0.248 151 N C -1.690 173.921 175.510 0.168 0.000 1.443 151 N CA -0.647 52.510 53.050 0.179 0.000 0.870 151 N CB 1.308 39.922 38.487 0.211 0.000 1.444 151 N HN -0.282 nan 8.380 nan 0.000 0.519 152 D N 0.169 120.640 120.400 0.119 0.000 2.256 152 D HA 0.364 5.008 4.640 0.006 0.000 0.250 152 D C -0.352 176.005 176.300 0.095 0.000 1.093 152 D CA -0.094 53.957 54.000 0.086 0.000 0.882 152 D CB 1.930 42.766 40.800 0.061 0.000 1.185 152 D HN 0.271 nan 8.370 nan 0.000 0.437 153 V N 2.785 122.740 119.914 0.068 0.000 2.370 153 V HA 0.064 4.188 4.120 0.006 0.000 0.283 153 V C 1.628 177.750 176.094 0.047 0.000 1.023 153 V CA -0.500 61.841 62.300 0.068 0.000 0.857 153 V CB 1.567 33.417 31.823 0.046 0.000 0.985 153 V HN 0.586 nan 8.190 nan 0.000 0.443 154 E N 3.692 123.923 120.200 0.051 0.000 2.070 154 E HA -0.173 4.181 4.350 0.006 0.000 0.197 154 E C 0.707 177.325 176.600 0.029 0.000 1.004 154 E CA 1.591 58.014 56.400 0.038 0.000 0.805 154 E CB 0.348 30.071 29.700 0.038 0.000 0.744 154 E HN 0.783 nan 8.360 nan 0.000 0.451 155 E N -1.834 118.379 120.200 0.022 0.000 2.354 155 E HA 0.419 4.773 4.350 0.006 0.000 0.283 155 E C -0.684 175.910 176.600 -0.009 0.000 0.938 155 E CA 0.009 56.416 56.400 0.011 0.000 0.777 155 E CB 1.536 31.241 29.700 0.008 0.000 1.222 155 E HN 0.357 nan 8.360 nan 0.000 0.423 156 G N 1.586 110.367 108.800 -0.032 0.000 2.627 156 G HA2 0.151 4.114 3.960 0.006 0.000 0.214 156 G HA3 0.151 4.114 3.960 0.006 0.000 0.214 156 G C 0.676 175.513 174.900 -0.105 0.000 1.331 156 G CA 0.194 45.247 45.100 -0.079 0.000 0.891 156 G HN 1.683 nan 8.290 nan 0.000 0.539 157 G N -1.019 107.707 108.800 -0.124 0.000 2.148 157 G HA2 0.026 3.990 3.960 0.006 0.000 0.254 157 G HA3 0.026 3.990 3.960 0.006 0.000 0.254 157 G C 0.513 175.322 174.900 -0.151 0.000 0.981 157 G CA 1.615 46.640 45.100 -0.125 0.000 0.670 157 G HN 2.161 nan 8.290 nan 0.000 0.528 158 E N 0.909 120.967 120.200 -0.236 0.000 2.415 158 E HA 0.296 4.649 4.350 0.006 0.000 0.262 158 E C -0.345 176.216 176.600 -0.065 0.000 1.038 158 E CA 0.285 56.523 56.400 -0.270 0.000 0.921 158 E CB 0.397 29.742 29.700 -0.593 0.000 0.950 158 E HN 0.140 nan 8.360 nan 0.000 0.438 159 T N 4.292 118.850 114.554 0.008 0.000 2.729 159 T HA 0.383 4.737 4.350 0.006 0.000 0.296 159 T C -0.334 174.328 174.700 -0.064 0.000 0.928 159 T CA -0.449 61.628 62.100 -0.039 0.000 1.045 159 T CB -0.602 68.342 68.868 0.126 0.000 0.902 159 T HN 0.411 nan 8.240 nan 0.000 0.500 160 F N 0.639 120.386 119.950 -0.338 0.000 2.532 160 F HA 0.799 5.333 4.527 0.013 0.000 0.321 160 F C -1.298 174.239 175.800 -0.438 0.000 1.089 160 F CA -2.103 55.749 58.000 -0.247 0.000 0.926 160 F CB 1.022 39.903 39.000 -0.198 0.000 1.168 160 F HN 0.289 nan 8.300 nan 0.000 0.459 161 F N 3.847 123.754 119.950 -0.072 0.000 2.311 161 F HA 0.402 4.938 4.527 0.015 0.000 0.371 161 F C -1.753 174.026 175.800 -0.034 0.000 1.083 161 F CA -1.993 55.911 58.000 -0.161 0.000 1.113 161 F CB 1.317 40.178 39.000 -0.231 0.000 1.349 161 F HN 0.351 nan 8.300 nan 0.000 0.470 162 P HA -0.130 nan 4.420 nan 0.000 0.221 162 P C 0.822 178.169 177.300 0.079 0.000 1.150 162 P CA 1.242 64.438 63.100 0.160 0.000 0.800 162 P CB 0.289 32.099 31.700 0.183 0.000 0.787 163 K N -0.592 119.844 120.400 0.061 0.000 2.418 163 K HA 0.127 4.450 4.320 0.006 0.000 0.195 163 K C 1.796 178.411 176.600 0.024 0.000 1.035 163 K CA 0.527 56.843 56.287 0.049 0.000 1.003 163 K CB -0.100 32.440 32.500 0.066 0.000 0.793 163 K HN 0.213 nan 8.250 nan 0.000 0.494 164 L N -0.302 120.915 121.223 -0.009 0.000 2.638 164 L HA 0.135 4.478 4.340 0.006 0.000 0.232 164 L C 0.086 176.900 176.870 -0.093 0.000 1.099 164 L CA -0.281 54.479 54.840 -0.133 0.000 0.883 164 L CB 0.071 41.865 42.059 -0.442 0.000 1.136 164 L HN 0.154 nan 8.230 nan 0.000 0.492 165 N N 1.275 119.971 118.700 -0.006 0.000 2.740 165 N HA -0.196 4.547 4.740 0.006 0.000 0.248 165 N C -0.801 174.715 175.510 0.010 0.000 1.062 165 N CA 0.570 53.631 53.050 0.018 0.000 0.704 165 N CB -0.879 37.617 38.487 0.016 0.000 0.968 165 N HN 0.149 nan 8.380 nan 0.000 0.547 166 L N 0.201 121.438 121.223 0.022 0.000 2.365 166 L HA 0.746 5.090 4.340 0.006 0.000 0.273 166 L C -0.204 176.775 176.870 0.182 0.000 1.000 166 L CA -0.447 54.407 54.840 0.022 0.000 0.819 166 L CB 1.960 43.895 42.059 -0.207 0.000 1.284 166 L HN 0.220 nan 8.230 nan 0.000 0.418 167 S N 3.328 119.141 115.700 0.187 0.000 2.570 167 S HA 0.899 5.373 4.470 0.006 0.000 0.286 167 S C -1.177 173.584 174.600 0.269 0.000 1.099 167 S CA -0.743 57.602 58.200 0.242 0.000 0.913 167 S CB 1.875 65.189 63.200 0.190 0.000 1.085 167 S HN 0.449 nan 8.310 nan 0.000 0.480 168 V N 3.176 123.249 119.914 0.265 0.000 2.487 168 V HA 0.456 4.580 4.120 0.006 0.000 0.298 168 V C -0.406 175.787 176.094 0.166 0.000 1.028 168 V CA -0.608 61.855 62.300 0.272 0.000 0.860 168 V CB 1.295 33.315 31.823 0.329 0.000 0.991 168 V HN 0.952 nan 8.190 nan 0.000 0.427 169 H N 4.604 123.646 119.070 -0.046 0.000 2.467 169 H HA 0.339 4.900 4.556 0.009 0.000 0.331 169 H C -2.283 172.788 175.328 -0.429 0.000 1.120 169 H CA -1.861 54.093 56.048 -0.158 0.000 1.270 169 H CB 2.153 31.859 29.762 -0.093 0.000 1.466 169 H HN 0.423 nan 8.280 nan 0.000 0.504 170 P HA 0.063 nan 4.420 nan 0.000 0.266 170 P C -0.328 176.732 177.300 -0.402 0.000 1.195 170 P CA 0.042 62.572 63.100 -0.950 0.000 0.768 170 P CB 0.597 32.035 31.700 -0.436 0.000 0.838 171 R N 1.751 122.079 120.500 -0.287 0.000 2.508 171 R HA 0.249 4.593 4.340 0.006 0.000 0.283 171 R C -0.945 175.427 176.300 0.119 0.000 1.120 171 R CA -0.757 55.334 56.100 -0.015 0.000 0.958 171 R CB 0.945 31.252 30.300 0.012 0.000 1.215 171 R HN 0.271 nan 8.270 nan 0.000 0.427 172 K N 2.771 123.239 120.400 0.114 0.000 2.472 172 K HA 0.390 4.713 4.320 0.006 0.000 0.280 172 K C 0.035 176.712 176.600 0.130 0.000 1.028 172 K CA 1.617 57.988 56.287 0.140 0.000 1.045 172 K CB 0.079 32.635 32.500 0.094 0.000 0.902 172 K HN 0.888 nan 8.250 nan 0.000 0.478 176 V N 1.243 121.224 119.914 0.112 0.000 2.487 176 V HA 0.711 4.834 4.120 0.006 0.000 0.298 176 V C -1.259 174.988 176.094 0.254 0.000 1.028 176 V CA -0.535 61.913 62.300 0.246 0.000 0.860 176 V CB 1.397 33.426 31.823 0.343 0.000 0.991 176 V HN 1.336 nan 8.190 nan 0.000 0.427 177 Y N 8.245 128.627 120.300 0.136 0.000 2.361 177 Y HA 0.805 5.361 4.550 0.010 0.000 0.332 177 Y C -0.813 175.206 175.900 0.198 0.000 1.101 177 Y CA -1.139 56.995 58.100 0.056 0.000 1.137 177 Y CB 1.597 40.053 38.460 -0.006 0.000 1.207 177 Y HN 0.678 nan 8.280 nan 0.000 0.463 178 F N 2.382 121.839 119.950 -0.822 0.000 2.654 178 F HA 0.655 5.177 4.527 -0.007 0.000 0.308 178 F C -1.638 173.760 175.800 -0.670 0.000 1.108 178 F CA -1.184 56.474 58.000 -0.571 0.000 0.957 178 F CB 1.465 40.403 39.000 -0.104 0.000 1.309 178 F HN 0.548 nan 8.300 nan 0.000 0.446 179 E N 0.926 121.030 120.200 -0.159 0.000 2.343 179 E HA 0.597 4.951 4.350 0.006 0.000 0.270 179 E C -1.914 174.757 176.600 0.119 0.000 0.895 179 E CA -1.098 55.133 56.400 -0.280 0.000 0.767 179 E CB 2.634 32.228 29.700 -0.177 0.000 1.248 179 E HN 0.870 nan 8.360 nan 0.000 0.440 180 Y N 0.089 120.485 120.300 0.159 0.000 2.810 180 Y HA 0.421 4.975 4.550 0.008 0.000 0.272 180 Y C -1.046 174.951 175.900 0.161 0.000 0.938 180 Y CA -1.081 57.177 58.100 0.263 0.000 1.129 180 Y CB -0.056 38.636 38.460 0.387 0.000 1.192 180 Y HN 0.538 nan 8.280 nan 0.000 0.630 181 F N 1.408 121.217 119.950 -0.236 0.000 2.855 181 F HA 0.511 5.042 4.527 0.007 0.000 0.317 181 F C -0.819 174.840 175.800 -0.236 0.000 1.169 181 F CA -1.812 56.058 58.000 -0.216 0.000 1.299 181 F CB -0.322 38.531 39.000 -0.245 0.000 0.962 181 F HN 0.095 nan 8.300 nan 0.000 0.506 182 Y N 0.775 121.061 120.300 -0.024 0.000 2.301 182 Y HA 0.168 4.720 4.550 0.004 0.000 0.328 182 Y C 1.893 177.691 175.900 -0.170 0.000 1.242 182 Y CA 0.022 58.063 58.100 -0.097 0.000 1.323 182 Y CB 0.746 39.202 38.460 -0.007 0.000 1.266 182 Y HN 0.181 nan 8.280 nan 0.000 0.527 183 Q N 0.179 119.978 119.800 -0.001 0.000 2.119 183 Q HA -0.143 4.200 4.340 0.006 0.000 0.201 183 Q C 0.036 176.035 176.000 -0.001 0.000 0.972 183 Q CA 1.036 56.805 55.803 -0.056 0.000 0.847 183 Q CB 0.020 28.721 28.738 -0.062 0.000 0.903 183 Q HN 0.577 nan 8.270 nan 0.000 0.433 184 D N 0.594 121.021 120.400 0.045 0.000 2.344 184 D HA -0.044 4.600 4.640 0.006 0.000 0.253 184 D C 0.733 177.051 176.300 0.029 0.000 1.255 184 D CA 0.115 54.126 54.000 0.019 0.000 0.894 184 D CB 1.225 42.022 40.800 -0.005 0.000 1.067 184 D HN -0.036 nan 8.370 nan 0.000 0.492 185 Q N 2.350 122.154 119.800 0.007 0.000 2.226 185 Q HA -0.125 4.218 4.340 0.006 0.000 0.204 185 Q C 1.435 177.443 176.000 0.014 0.000 0.975 185 Q CA 1.417 57.215 55.803 -0.007 0.000 0.866 185 Q CB -0.043 28.676 28.738 -0.032 0.000 0.915 185 Q HN 0.390 nan 8.270 nan 0.000 0.440 186 S N -0.163 115.547 115.700 0.017 0.000 2.399 186 S HA -0.062 4.412 4.470 0.006 0.000 0.231 186 S C 1.663 176.288 174.600 0.041 0.000 1.022 186 S CA 1.060 59.279 58.200 0.032 0.000 0.983 186 S CB -0.233 62.980 63.200 0.021 0.000 0.803 186 S HN 0.422 nan 8.310 nan 0.000 0.480 187 L N 1.627 122.848 121.223 -0.003 0.000 2.083 187 L HA -0.125 4.218 4.340 0.006 0.000 0.209 187 L C 2.113 179.055 176.870 0.120 0.000 1.083 187 L CA 0.859 55.660 54.840 -0.065 0.000 0.752 187 L CB -0.765 41.036 42.059 -0.431 0.000 0.899 187 L HN 0.265 nan 8.230 nan 0.000 0.433 188 N N 0.311 119.136 118.700 0.208 0.000 2.120 188 N HA -0.170 4.573 4.740 0.006 0.000 0.188 188 N C 1.686 177.413 175.510 0.360 0.000 1.024 188 N CA 1.201 54.443 53.050 0.319 0.000 0.852 188 N CB -0.184 38.343 38.487 0.068 0.000 1.003 188 N HN 0.452 nan 8.380 nan 0.000 0.424 189 E N 0.649 120.983 120.200 0.224 0.000 2.204 189 E HA -0.029 4.325 4.350 0.006 0.000 0.194 189 E C 1.746 178.562 176.600 0.360 0.000 0.989 189 E CA 0.261 56.828 56.400 0.279 0.000 0.824 189 E CB -0.095 29.698 29.700 0.156 0.000 0.756 189 E HN 0.345 nan 8.360 nan 0.000 0.477 190 L N 1.128 122.496 121.223 0.241 0.000 2.450 190 L HA -0.097 4.246 4.340 0.006 0.000 0.224 190 L C 2.431 179.437 176.870 0.225 0.000 1.149 190 L CA 1.169 56.121 54.840 0.186 0.000 0.816 190 L CB -0.521 41.608 42.059 0.117 0.000 0.932 190 L HN 0.225 nan 8.230 nan 0.000 0.449 191 T N -2.713 112.040 114.554 0.332 0.000 3.148 191 T HA 0.044 4.397 4.350 0.006 0.000 0.253 191 T C 0.663 175.563 174.700 0.334 0.000 1.134 191 T CA -0.459 61.867 62.100 0.377 0.000 1.051 191 T CB -0.346 68.824 68.868 0.503 0.000 0.959 191 T HN 0.048 nan 8.240 nan 0.000 0.525 192 L N 4.531 125.878 121.223 0.206 0.000 2.653 192 L HA 0.132 4.476 4.340 0.006 0.000 0.288 192 L C 0.044 176.719 176.870 -0.325 0.000 1.243 192 L CA 0.739 55.447 54.840 -0.221 0.000 0.906 192 L CB -0.235 41.678 42.059 -0.243 0.000 1.154 192 L HN 0.590 nan 8.230 nan 0.000 0.498 193 H N 2.896 121.545 119.070 -0.701 0.000 3.046 193 H HA 0.741 5.296 4.556 -0.001 0.000 0.363 193 H C -0.634 174.147 175.328 -0.911 0.000 1.203 193 H CA -0.593 54.809 56.048 -1.076 0.000 1.169 193 H CB 0.976 29.773 29.762 -1.609 0.000 1.851 193 H HN 0.708 nan 8.280 nan 0.000 0.546 194 G N -0.541 107.307 108.800 -1.586 0.000 2.816 194 G HA2 0.568 4.532 3.960 0.006 0.000 0.288 194 G HA3 0.568 4.532 3.960 0.006 0.000 0.288 194 G C -0.869 173.021 174.900 -1.683 0.000 1.334 194 G CA -0.747 43.383 45.100 -1.617 0.000 0.978 194 G HN 0.767 nan 8.290 nan 0.000 0.493 195 G N -0.551 107.153 108.800 -1.826 0.000 2.533 195 G HA2 0.691 4.654 3.960 0.006 0.000 0.310 195 G HA3 0.691 4.654 3.960 0.006 0.000 0.310 195 G C 0.190 174.876 174.900 -0.356 0.000 1.266 195 G CA 0.405 44.894 45.100 -1.018 0.000 0.967 195 G HN 0.998 nan 8.290 nan 0.000 0.493 196 A N 4.754 127.546 122.820 -0.047 0.000 2.425 196 A HA 0.656 4.979 4.320 0.006 0.000 0.242 196 A C -1.838 175.651 177.584 -0.157 0.000 1.077 196 A CA -0.939 51.031 52.037 -0.112 0.000 0.781 196 A CB 0.100 18.976 19.000 -0.207 0.000 1.020 196 A HN 0.511 nan 8.150 nan 0.000 0.494 197 P HA 0.142 nan 4.420 nan 0.000 0.268 197 P C -0.431 176.824 177.300 -0.075 0.000 1.205 197 P CA -0.017 63.029 63.100 -0.090 0.000 0.771 197 P CB 0.347 32.005 31.700 -0.070 0.000 0.858 198 V N 3.305 123.197 119.914 -0.037 0.000 2.508 198 V HA 0.063 4.187 4.120 0.006 0.000 0.281 198 V C 1.714 177.803 176.094 -0.009 0.000 1.041 198 V CA 0.891 63.184 62.300 -0.012 0.000 1.016 198 V CB 0.318 32.159 31.823 0.031 0.000 0.984 198 V HN 0.770 nan 8.190 nan 0.000 0.478 199 T N 1.306 115.852 114.554 -0.013 0.000 2.990 199 T HA 0.318 4.672 4.350 0.006 0.000 0.250 199 T C 0.383 175.085 174.700 0.003 0.000 1.041 199 T CA -0.077 62.017 62.100 -0.009 0.000 1.010 199 T CB 0.276 69.132 68.868 -0.020 0.000 1.003 199 T HN 0.528 nan 8.240 nan 0.000 0.499 200 K N 0.555 120.962 120.400 0.011 0.000 2.525 200 K HA 0.565 4.888 4.320 0.006 0.000 0.254 200 K C 0.100 176.721 176.600 0.035 0.000 0.934 200 K CA -0.436 55.864 56.287 0.022 0.000 0.802 200 K CB 2.233 34.745 32.500 0.019 0.000 1.295 200 K HN 0.289 nan 8.250 nan 0.000 0.433 201 G N 2.142 110.969 108.800 0.046 0.000 2.499 201 G HA2 -0.233 3.731 3.960 0.006 0.000 0.232 201 G HA3 -0.233 3.731 3.960 0.006 0.000 0.232 201 G C -1.140 173.807 174.900 0.079 0.000 1.251 201 G CA 0.154 45.294 45.100 0.068 0.000 0.917 201 G HN 0.804 nan 8.290 nan 0.000 0.580 202 E N -0.931 119.335 120.200 0.111 0.000 2.412 202 E HA 0.696 5.050 4.350 0.006 0.000 0.279 202 E C -0.999 175.689 176.600 0.147 0.000 0.984 202 E CA -1.028 55.436 56.400 0.106 0.000 0.788 202 E CB 2.105 31.884 29.700 0.132 0.000 1.277 202 E HN 0.685 nan 8.360 nan 0.000 0.455 203 K N 2.144 122.597 120.400 0.089 0.000 2.426 203 K HA 0.393 4.716 4.320 0.006 0.000 0.254 203 K C -1.958 174.690 176.600 0.080 0.000 0.936 203 K CA -0.661 55.738 56.287 0.186 0.000 0.801 203 K CB 1.123 33.752 32.500 0.215 0.000 1.139 203 K HN 0.557 nan 8.250 nan 0.000 0.424 204 W N 6.094 127.520 121.300 0.210 0.000 2.587 204 W HA 0.486 5.157 4.660 0.018 0.000 0.324 204 W C -0.231 176.406 176.519 0.197 0.000 1.040 204 W CA -0.647 56.800 57.345 0.170 0.000 1.222 204 W CB 1.256 30.779 29.460 0.104 0.000 1.381 204 W HN 0.431 nan 8.180 nan 0.000 0.483 205 I N 0.781 121.570 120.570 0.365 0.000 2.828 205 I HA 0.968 5.141 4.170 0.006 0.000 0.302 205 I C -0.543 175.660 176.117 0.144 0.000 1.101 205 I CA -1.426 60.012 61.300 0.230 0.000 1.031 205 I CB 2.027 40.140 38.000 0.189 0.000 1.231 205 I HN 0.375 nan 8.210 nan 0.000 0.427 206 A N 2.773 125.619 122.820 0.042 0.000 2.324 206 A HA 0.840 5.164 4.320 0.006 0.000 0.330 206 A C -0.103 177.391 177.584 -0.152 0.000 1.165 206 A CA -0.366 51.655 52.037 -0.026 0.000 0.813 206 A CB 1.187 20.175 19.000 -0.019 0.000 1.197 206 A HN 0.895 nan 8.150 nan 0.000 0.484 207 T N -0.380 114.008 114.554 -0.276 0.000 2.887 207 T HA 0.634 4.987 4.350 0.006 0.000 0.288 207 T C -0.686 173.718 174.700 -0.493 0.000 1.021 207 T CA -0.651 61.115 62.100 -0.556 0.000 1.000 207 T CB 1.646 69.796 68.868 -1.196 0.000 1.034 207 T HN 0.655 nan 8.240 nan 0.000 0.467 208 Q N 2.004 121.541 119.800 -0.437 0.000 2.327 208 Q HA 0.438 4.781 4.340 0.006 0.000 0.270 208 Q C -1.816 174.019 176.000 -0.276 0.000 1.022 208 Q CA -0.567 55.090 55.803 -0.243 0.000 0.773 208 Q CB 0.941 29.630 28.738 -0.082 0.000 1.251 208 Q HN 0.748 nan 8.270 nan 0.000 0.457 209 W N 4.372 125.654 121.300 -0.030 0.000 2.391 209 W HA 0.561 5.169 4.660 -0.087 0.000 0.311 209 W C -0.802 175.674 176.519 -0.071 0.000 1.087 209 W CA -0.798 56.502 57.345 -0.076 0.000 1.209 209 W CB 1.463 30.857 29.460 -0.110 0.000 1.273 209 W HN 0.346 nan 8.180 nan 0.000 0.482 210 V N 5.669 125.665 119.914 0.136 0.000 2.459 210 V HA 0.446 4.570 4.120 0.006 0.000 0.295 210 V C 0.424 176.547 176.094 0.048 0.000 1.029 210 V CA -1.011 61.333 62.300 0.074 0.000 0.874 210 V CB 1.495 33.328 31.823 0.018 0.000 0.985 210 V HN 0.320 nan 8.190 nan 0.000 0.438 211 R N 2.488 123.034 120.500 0.076 0.000 2.549 211 R HA 0.431 4.774 4.340 0.006 0.000 0.267 211 R C 1.322 177.650 176.300 0.046 0.000 1.045 211 R CA -0.710 55.418 56.100 0.047 0.000 1.115 211 R CB 0.610 30.948 30.300 0.063 0.000 1.121 211 R HN 0.680 nan 8.270 nan 0.000 0.543 212 R N 0.364 120.817 120.500 -0.079 0.000 2.091 212 R HA -0.081 4.262 4.340 0.006 0.000 0.238 212 R C 0.756 177.063 176.300 0.011 0.000 1.136 212 R CA 1.902 57.901 56.100 -0.167 0.000 0.959 212 R CB -0.182 29.993 30.300 -0.209 0.000 0.856 212 R HN 0.669 nan 8.270 nan 0.000 0.437 213 G N -1.029 107.699 108.800 -0.120 0.000 2.932 213 G HA2 0.314 4.277 3.960 0.006 0.000 0.283 213 G HA3 0.314 4.277 3.960 0.006 0.000 0.283 213 G C -0.856 173.587 174.900 -0.762 0.000 1.336 213 G CA -0.188 44.694 45.100 -0.363 0.000 1.056 213 G HN 0.328 nan 8.290 nan 0.000 0.522 214 T N -2.601 111.559 114.554 -0.657 0.000 2.855 214 T HA 0.306 4.659 4.350 0.006 0.000 0.314 214 T C -0.761 173.889 174.700 -0.084 0.000 1.077 214 T CA 0.139 62.003 62.100 -0.394 0.000 1.095 214 T CB 0.897 69.663 68.868 -0.169 0.000 0.987 214 T HN 0.508 nan 8.240 nan 0.000 0.546 215 Y N 1.727 121.966 120.300 -0.101 0.000 2.361 215 Y HA 0.450 5.007 4.550 0.012 0.000 0.337 215 Y C 0.383 176.278 175.900 -0.008 0.000 0.965 215 Y CA -0.991 57.089 58.100 -0.034 0.000 1.091 215 Y CB 0.972 39.444 38.460 0.021 0.000 1.182 215 Y HN 1.084 nan 8.280 nan 0.000 0.450 216 K N 0.000 120.061 120.400 -0.566 0.000 2.780 216 K HA 0.000 4.324 4.320 0.006 0.000 0.191 216 K CA 0.000 56.043 56.287 -0.407 0.000 0.838 216 K CB 0.000 32.174 32.500 -0.544 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543