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 2w0s_1_B DATA FIRST_RESID 2 DATA SEQUENCE SRGALIVFEG LDKSGKTTQC MNIMESIPAN TIKYLNFPQR STVTGKMIDD DATA SEQUENCE YLTRKKTYND HIVNLLFCAN RWEFASFIQE QLEQGITLIV DRYAFSGVAY DATA SEQUENCE AAAKGASMTL SKSYESGLPK PDLVIFLESG SKEINRNVGE EIYEDVTFQQ DATA SEQUENCE KVLQEYKKMI EEGDIHWQII SSEFEEDVKK ELIKNIVIEA IHTVTGPVGQ DATA SEQUENCE LWM 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 R N 0.407 120.898 120.500 -0.015 0.000 2.919 3 R HA 0.577 4.913 4.340 -0.006 0.000 0.284 3 R C 1.089 177.374 176.300 -0.024 0.000 1.104 3 R CA 0.020 56.106 56.100 -0.023 0.000 1.207 3 R CB -0.489 29.794 30.300 -0.029 0.000 1.162 3 R HN 0.215 nan 8.270 nan 0.000 0.561 4 G N -1.172 107.607 108.800 -0.035 0.000 2.616 4 G HA2 0.423 4.379 3.960 -0.006 0.000 0.268 4 G HA3 0.423 4.379 3.960 -0.006 0.000 0.268 4 G C -0.879 173.990 174.900 -0.051 0.000 1.213 4 G CA -0.471 44.606 45.100 -0.039 0.000 0.926 4 G HN 0.744 nan 8.290 nan 0.000 0.523 5 A N -0.640 122.143 122.820 -0.061 0.000 2.312 5 A HA 0.597 4.914 4.320 -0.006 0.000 0.326 5 A C -0.624 176.901 177.584 -0.099 0.000 1.172 5 A CA -0.565 51.422 52.037 -0.084 0.000 0.821 5 A CB 1.436 20.377 19.000 -0.099 0.000 1.166 5 A HN 0.876 nan 8.150 nan 0.000 0.493 6 L N 3.565 124.715 121.223 -0.121 0.000 2.259 6 L HA 0.536 4.872 4.340 -0.006 0.000 0.288 6 L C -0.855 175.901 176.870 -0.190 0.000 1.051 6 L CA 0.067 54.816 54.840 -0.152 0.000 0.824 6 L CB -0.199 41.761 42.059 -0.165 0.000 1.206 6 L HN 0.518 nan 8.230 nan 0.000 0.429 7 I N 5.799 126.266 120.570 -0.172 0.000 2.362 7 I HA 0.400 4.567 4.170 -0.006 0.000 0.289 7 I C -0.679 175.326 176.117 -0.187 0.000 0.994 7 I CA -0.785 60.392 61.300 -0.205 0.000 1.158 7 I CB 1.739 39.639 38.000 -0.168 0.000 1.315 7 I HN 0.212 nan 8.210 nan 0.000 0.451 8 V N 6.749 126.506 119.914 -0.262 0.000 2.495 8 V HA 0.394 4.511 4.120 -0.006 0.000 0.298 8 V C -0.473 175.505 176.094 -0.194 0.000 1.031 8 V CA -0.587 61.617 62.300 -0.159 0.000 0.871 8 V CB 1.785 33.523 31.823 -0.142 0.000 0.988 8 V HN 0.367 nan 8.190 nan 0.000 0.432 9 F N 3.356 123.298 119.950 -0.012 0.000 2.410 9 F HA 0.558 5.081 4.527 -0.008 0.000 0.349 9 F C 0.725 176.559 175.800 0.056 0.000 1.117 9 F CA -0.004 57.997 58.000 0.001 0.000 1.104 9 F CB 1.187 40.192 39.000 0.009 0.000 1.122 9 F HN 0.444 nan 8.300 nan 0.000 0.483 10 E N 1.337 121.640 120.200 0.171 0.000 2.393 10 E HA 0.830 5.176 4.350 -0.006 0.000 0.265 10 E C -0.263 176.235 176.600 -0.169 0.000 0.941 10 E CA -0.953 55.535 56.400 0.147 0.000 0.801 10 E CB 2.212 32.062 29.700 0.251 0.000 1.313 10 E HN 0.752 nan 8.360 nan 0.000 0.435 11 G N -0.204 108.425 108.800 -0.285 0.000 2.361 11 G HA2 0.122 4.079 3.960 -0.006 0.000 0.305 11 G HA3 0.122 4.079 3.960 -0.006 0.000 0.305 11 G C -1.022 173.904 174.900 0.043 0.000 1.367 11 G CA -0.982 43.777 45.100 -0.568 0.000 0.951 11 G HN 0.262 nan 8.290 nan 0.000 0.615 12 L N -0.107 121.152 121.223 0.060 0.000 2.468 12 L HA 0.303 4.640 4.340 -0.006 0.000 0.253 12 L C 0.756 177.745 176.870 0.199 0.000 1.237 12 L CA -0.367 54.611 54.840 0.230 0.000 0.823 12 L CB 0.167 42.316 42.059 0.151 0.000 1.124 12 L HN 0.582 nan 8.230 nan 0.000 0.504 13 D N 0.409 120.958 120.400 0.249 0.000 2.399 13 D HA 0.060 4.697 4.640 -0.006 0.000 0.241 13 D C 0.133 176.504 176.300 0.119 0.000 1.133 13 D CA 0.259 54.373 54.000 0.190 0.000 0.890 13 D CB 0.377 41.312 40.800 0.226 0.000 1.201 13 D HN 0.359 nan 8.370 nan 0.000 0.432 14 K N 0.270 120.721 120.400 0.085 0.000 3.341 14 K HA -0.184 4.132 4.320 -0.006 0.000 0.305 14 K C 0.865 177.483 176.600 0.030 0.000 1.270 14 K CA 0.962 57.282 56.287 0.054 0.000 0.897 14 K CB -2.485 30.052 32.500 0.062 0.000 1.264 14 K HN 0.517 nan 8.250 nan 0.000 0.468 15 S N -0.583 115.127 115.700 0.017 0.000 2.603 15 S HA 0.248 4.714 4.470 -0.006 0.000 0.220 15 S C 1.359 175.940 174.600 -0.030 0.000 0.967 15 S CA 0.923 59.109 58.200 -0.023 0.000 0.920 15 S CB 0.391 63.542 63.200 -0.082 0.000 0.773 15 S HN 0.976 nan 8.310 nan 0.000 0.529 16 G N 2.637 111.424 108.800 -0.022 0.000 2.147 16 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.244 16 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.244 16 G C 0.667 175.514 174.900 -0.088 0.000 1.005 16 G CA 0.464 45.538 45.100 -0.043 0.000 0.713 16 G HN 0.730 nan 8.290 nan 0.000 0.515 17 K N -0.896 119.457 120.400 -0.079 0.000 2.211 17 K HA -0.040 4.277 4.320 -0.006 0.000 0.203 17 K C 2.102 178.531 176.600 -0.285 0.000 1.050 17 K CA 1.698 57.888 56.287 -0.161 0.000 0.945 17 K CB -0.495 31.998 32.500 -0.011 0.000 0.732 17 K HN 0.278 nan 8.250 nan 0.000 0.451 18 T N 1.539 116.004 114.554 -0.149 0.000 2.708 18 T HA -0.127 4.220 4.350 -0.006 0.000 0.266 18 T C 1.878 176.446 174.700 -0.221 0.000 1.037 18 T CA 1.967 63.978 62.100 -0.148 0.000 1.146 18 T CB -0.582 68.257 68.868 -0.047 0.000 0.865 18 T HN 0.373 nan 8.240 nan 0.000 0.435 19 T N 2.554 117.005 114.554 -0.173 0.000 2.607 19 T HA -0.178 4.168 4.350 -0.006 0.000 0.267 19 T C 2.126 176.686 174.700 -0.234 0.000 1.049 19 T CA 1.151 63.151 62.100 -0.167 0.000 1.162 19 T CB -0.409 68.393 68.868 -0.110 0.000 0.863 19 T HN 0.272 nan 8.240 nan 0.000 0.424 20 Q N 0.175 119.804 119.800 -0.285 0.000 2.181 20 Q HA -0.070 4.267 4.340 -0.006 0.000 0.205 20 Q C 2.740 178.430 176.000 -0.517 0.000 0.980 20 Q CA 0.917 56.516 55.803 -0.341 0.000 0.862 20 Q CB -1.112 27.444 28.738 -0.304 0.000 0.905 20 Q HN 0.570 nan 8.270 nan 0.000 0.429 21 C N 0.307 119.176 119.300 -0.718 0.000 2.429 21 C HA -0.125 4.331 4.460 -0.006 0.000 0.277 21 C C 2.752 177.468 174.990 -0.458 0.000 1.262 21 C CA 0.540 59.189 59.018 -0.615 0.000 1.733 21 C CB -0.793 26.614 27.740 -0.555 0.000 2.010 21 C HN 0.501 nan 8.230 nan 0.000 0.483 22 M N 1.059 120.415 119.600 -0.406 0.000 2.108 22 M HA -0.113 4.363 4.480 -0.006 0.000 0.261 22 M C 1.856 178.029 176.300 -0.211 0.000 1.066 22 M CA 1.641 56.756 55.300 -0.309 0.000 1.107 22 M CB -1.651 30.809 32.600 -0.234 0.000 1.356 22 M HN 0.438 nan 8.290 nan 0.000 0.406 23 N N 0.918 119.511 118.700 -0.179 0.000 2.043 23 N HA -0.144 4.593 4.740 -0.006 0.000 0.193 23 N C 1.673 177.126 175.510 -0.095 0.000 1.037 23 N CA 1.334 54.316 53.050 -0.114 0.000 0.851 23 N CB -0.605 37.830 38.487 -0.086 0.000 1.027 23 N HN 0.194 nan 8.380 nan 0.000 0.422 24 I N 1.069 121.581 120.570 -0.096 0.000 2.248 24 I HA -0.204 3.963 4.170 -0.006 0.000 0.248 24 I C 2.038 178.116 176.117 -0.065 0.000 1.107 24 I CA 1.041 62.311 61.300 -0.050 0.000 1.373 24 I CB -0.338 37.669 38.000 0.011 0.000 1.055 24 I HN 0.131 nan 8.210 nan 0.000 0.418 25 M N -0.748 118.785 119.600 -0.113 0.000 2.296 25 M HA -0.145 4.332 4.480 -0.006 0.000 0.265 25 M C 2.078 178.334 176.300 -0.073 0.000 1.064 25 M CA 1.450 56.690 55.300 -0.101 0.000 1.109 25 M CB -1.147 31.350 32.600 -0.172 0.000 1.396 25 M HN 0.311 nan 8.290 nan 0.000 0.430 26 E N -0.872 119.281 120.200 -0.078 0.000 2.190 26 E HA 0.020 4.367 4.350 -0.006 0.000 0.191 26 E C 1.867 178.443 176.600 -0.040 0.000 0.978 26 E CA 0.572 56.938 56.400 -0.056 0.000 0.839 26 E CB 0.103 29.766 29.700 -0.062 0.000 0.787 26 E HN 0.273 nan 8.360 nan 0.000 0.473 27 S N 0.249 115.925 115.700 -0.040 0.000 2.561 27 S HA 0.120 4.587 4.470 -0.006 0.000 0.225 27 S C 0.503 175.090 174.600 -0.022 0.000 0.977 27 S CA 0.472 58.655 58.200 -0.029 0.000 0.926 27 S CB 0.174 63.356 63.200 -0.029 0.000 0.769 27 S HN 0.102 nan 8.310 nan 0.000 0.533 28 I N 1.248 121.805 120.570 -0.022 0.000 2.769 28 I HA 0.350 4.517 4.170 -0.006 0.000 0.298 28 I C -2.793 173.319 176.117 -0.008 0.000 1.128 28 I CA -2.719 58.572 61.300 -0.014 0.000 1.031 28 I CB 2.175 40.165 38.000 -0.018 0.000 1.235 28 I HN -0.219 nan 8.210 nan 0.000 0.423 29 P HA 0.118 nan 4.420 nan 0.000 0.267 29 P C 0.188 177.490 177.300 0.004 0.000 1.205 29 P CA -0.123 62.978 63.100 0.002 0.000 0.765 29 P CB 0.993 32.698 31.700 0.008 0.000 0.828 30 A N 2.805 125.628 122.820 0.004 0.000 2.168 30 A HA -0.091 4.226 4.320 -0.006 0.000 0.215 30 A C 1.954 179.547 177.584 0.015 0.000 1.152 30 A CA 1.457 53.500 52.037 0.010 0.000 0.716 30 A CB -1.569 17.437 19.000 0.010 0.000 0.794 30 A HN 0.607 nan 8.150 nan 0.000 0.465 31 N N -0.108 118.599 118.700 0.012 0.000 2.571 31 N HA 0.028 4.764 4.740 -0.006 0.000 0.189 31 N C 1.520 177.035 175.510 0.009 0.000 1.154 31 N CA 1.763 54.820 53.050 0.012 0.000 0.907 31 N CB -0.688 nan 38.487 nan 0.000 0.977 31 N HN 0.699 nan 8.380 nan 0.000 0.449 32 T N -4.500 110.059 114.554 0.009 0.000 3.016 32 T HA 0.460 4.807 4.350 -0.006 0.000 0.271 32 T C 0.225 174.927 174.700 0.003 0.000 0.968 32 T CA -0.193 61.911 62.100 0.006 0.000 0.891 32 T CB -0.042 68.832 68.868 0.010 0.000 1.149 32 T HN 0.312 nan 8.240 nan 0.000 0.524 33 I N 0.792 121.368 120.570 0.011 0.000 2.730 33 I HA 0.734 4.900 4.170 -0.006 0.000 0.298 33 I C -1.981 174.160 176.117 0.039 0.000 1.089 33 I CA -1.258 60.052 61.300 0.017 0.000 1.041 33 I CB 2.366 40.373 38.000 0.013 0.000 1.235 33 I HN -0.017 nan 8.210 nan 0.000 0.423 34 K N 5.579 126.013 120.400 0.056 0.000 2.471 34 K HA 0.327 4.643 4.320 -0.006 0.000 0.252 34 K C -1.808 174.874 176.600 0.137 0.000 0.938 34 K CA -0.440 55.906 56.287 0.097 0.000 0.796 34 K CB 1.003 33.561 32.500 0.097 0.000 1.161 34 K HN 0.400 nan 8.250 nan 0.000 0.425 35 Y N 4.978 125.276 120.300 -0.003 0.000 2.313 35 Y HA 0.529 5.074 4.550 -0.009 0.000 0.332 35 Y C -1.358 174.494 175.900 -0.080 0.000 1.071 35 Y CA -0.980 57.096 58.100 -0.040 0.000 1.169 35 Y CB 0.683 39.109 38.460 -0.056 0.000 1.192 35 Y HN 0.595 nan 8.280 nan 0.000 0.487 36 L N 7.634 128.508 121.223 -0.581 0.000 2.372 36 L HA 0.353 4.689 4.340 -0.006 0.000 0.273 36 L C -0.927 175.368 176.870 -0.958 0.000 0.989 36 L CA -0.568 53.824 54.840 -0.747 0.000 0.841 36 L CB 1.070 42.864 42.059 -0.441 0.000 1.225 36 L HN 0.691 nan 8.230 nan 0.000 0.414 37 N N 3.678 121.743 118.700 -1.058 0.000 2.498 37 N HA 0.450 5.187 4.740 -0.006 0.000 0.287 37 N C -1.516 173.568 175.510 -0.710 0.000 1.097 37 N CA 0.049 52.691 53.050 -0.680 0.000 0.973 37 N CB 1.158 39.379 38.487 -0.443 0.000 1.153 37 N HN 0.281 nan 8.380 nan 0.000 0.472 38 F N 2.463 122.352 119.950 -0.102 0.000 2.540 38 F HA 0.454 4.976 4.527 -0.008 0.000 0.317 38 F C -1.737 174.096 175.800 0.055 0.000 1.104 38 F CA -1.743 56.243 58.000 -0.024 0.000 0.913 38 F CB 2.323 41.345 39.000 0.037 0.000 1.170 38 F HN 0.346 nan 8.300 nan 0.000 0.450 39 P HA 0.124 nan 4.420 nan 0.000 0.276 39 P C -1.266 176.107 177.300 0.121 0.000 1.252 39 P CA -0.655 62.657 63.100 0.353 0.000 0.802 39 P CB 0.843 32.742 31.700 0.331 0.000 1.035 40 Q N 0.963 120.824 119.800 0.101 0.000 2.681 40 Q HA 0.150 4.487 4.340 -0.006 0.000 0.222 40 Q C 0.738 176.761 176.000 0.039 0.000 1.258 40 Q CA 0.273 56.035 55.803 -0.069 0.000 1.014 40 Q CB -0.352 28.285 28.738 -0.169 0.000 1.384 40 Q HN 0.205 nan 8.270 nan 0.000 0.570 41 R N 0.335 120.846 120.500 0.018 0.000 2.339 41 R HA -0.031 4.305 4.340 -0.006 0.000 0.199 41 R C 1.197 177.513 176.300 0.027 0.000 1.018 41 R CA 0.967 57.085 56.100 0.030 0.000 1.036 41 R CB 0.261 30.580 30.300 0.032 0.000 0.899 41 R HN 0.535 nan 8.270 nan 0.000 0.473 42 S N -0.107 115.611 115.700 0.030 0.000 2.425 42 S HA -0.087 4.379 4.470 -0.006 0.000 0.225 42 S C 1.510 176.134 174.600 0.039 0.000 1.024 42 S CA 0.696 58.913 58.200 0.029 0.000 0.951 42 S CB -0.353 62.860 63.200 0.022 0.000 0.796 42 S HN 0.417 nan 8.310 nan 0.000 0.498 43 T N 0.719 115.314 114.554 0.069 0.000 2.652 43 T HA 0.226 4.572 4.350 -0.006 0.000 0.345 43 T C 1.524 176.240 174.700 0.027 0.000 1.051 43 T CA 0.051 62.186 62.100 0.058 0.000 1.021 43 T CB 0.024 68.955 68.868 0.105 0.000 1.141 43 T HN -0.017 nan 8.240 nan 0.000 0.518 44 V N 1.240 121.161 119.914 0.012 0.000 2.358 44 V HA -0.112 4.005 4.120 -0.006 0.000 0.246 44 V C 3.149 179.233 176.094 -0.017 0.000 1.047 44 V CA 2.197 64.496 62.300 -0.002 0.000 1.035 44 V CB -1.781 30.036 31.823 -0.009 0.000 0.658 44 V HN 1.132 nan 8.190 nan 0.000 0.452 45 T N -1.620 112.923 114.554 -0.018 0.000 3.055 45 T HA 0.053 4.400 4.350 -0.006 0.000 0.265 45 T C 1.868 176.521 174.700 -0.077 0.000 1.111 45 T CA 1.063 63.125 62.100 -0.063 0.000 1.118 45 T CB -0.197 68.644 68.868 -0.045 0.000 0.909 45 T HN 0.459 nan 8.240 nan 0.000 0.501 46 G N 1.876 110.668 108.800 -0.013 0.000 2.404 46 G HA2 -0.073 3.884 3.960 -0.006 0.000 0.214 46 G HA3 -0.073 3.884 3.960 -0.006 0.000 0.214 46 G C 1.673 176.563 174.900 -0.017 0.000 1.189 46 G CA 0.254 45.351 45.100 -0.005 0.000 0.789 46 G HN 0.462 nan 8.290 nan 0.000 0.533 47 K N -0.250 120.149 120.400 -0.000 0.000 2.103 47 K HA 0.000 4.317 4.320 -0.006 0.000 0.207 47 K C 2.634 179.245 176.600 0.018 0.000 1.048 47 K CA 1.119 57.414 56.287 0.014 0.000 0.930 47 K CB -0.243 32.269 32.500 0.020 0.000 0.716 47 K HN 0.314 nan 8.250 nan 0.000 0.444 48 M N 0.418 120.009 119.600 -0.015 0.000 2.099 48 M HA -0.130 4.346 4.480 -0.006 0.000 0.262 48 M C 2.221 178.482 176.300 -0.065 0.000 1.067 48 M CA 1.499 56.785 55.300 -0.023 0.000 1.124 48 M CB -0.376 32.148 32.600 -0.126 0.000 1.353 48 M HN 0.100 nan 8.290 nan 0.000 0.410 49 I N 0.190 120.662 120.570 -0.163 0.000 2.208 49 I HA -0.320 3.846 4.170 -0.006 0.000 0.245 49 I C 2.066 178.203 176.117 0.033 0.000 1.097 49 I CA 1.316 62.504 61.300 -0.187 0.000 1.363 49 I CB -0.638 37.132 38.000 -0.384 0.000 1.051 49 I HN 0.299 nan 8.210 nan 0.000 0.413 50 D N 1.144 121.567 120.400 0.037 0.000 2.123 50 D HA -0.210 4.426 4.640 -0.006 0.000 0.196 50 D C 1.756 178.114 176.300 0.097 0.000 0.992 50 D CA 1.405 55.448 54.000 0.071 0.000 0.833 50 D CB -0.095 40.735 40.800 0.050 0.000 0.954 50 D HN 0.212 nan 8.370 nan 0.000 0.455 51 D N -1.088 119.384 120.400 0.120 0.000 2.149 51 D HA -0.190 4.447 4.640 -0.006 0.000 0.198 51 D C 1.769 178.185 176.300 0.195 0.000 0.990 51 D CA 0.743 54.830 54.000 0.146 0.000 0.839 51 D CB -0.451 40.456 40.800 0.179 0.000 0.948 51 D HN 0.384 nan 8.370 nan 0.000 0.460 52 Y N 0.998 121.376 120.300 0.130 0.000 2.263 52 Y HA -0.028 4.519 4.550 -0.006 0.000 0.292 52 Y C 2.096 178.028 175.900 0.054 0.000 1.130 52 Y CA 1.044 59.224 58.100 0.134 0.000 1.179 52 Y CB -0.256 38.302 38.460 0.163 0.000 0.998 52 Y HN -0.106 nan 8.280 nan 0.000 0.532 53 L N -0.396 120.848 121.223 0.035 0.000 2.156 53 L HA -0.119 4.217 4.340 -0.006 0.000 0.208 53 L C 2.164 178.980 176.870 -0.089 0.000 1.095 53 L CA 1.682 56.484 54.840 -0.065 0.000 0.770 53 L CB -0.718 41.419 42.059 0.130 0.000 0.914 53 L HN 0.343 nan 8.230 nan 0.000 0.439 54 T N -3.282 111.256 114.554 -0.026 0.000 3.272 54 T HA 0.110 4.456 4.350 -0.006 0.000 0.250 54 T C 0.916 175.587 174.700 -0.047 0.000 1.082 54 T CA -0.379 61.706 62.100 -0.024 0.000 0.968 54 T CB -0.170 68.704 68.868 0.010 0.000 1.015 54 T HN 0.296 nan 8.240 nan 0.000 0.563 55 R N 0.599 121.040 120.500 -0.098 0.000 3.770 55 R HA -0.156 4.181 4.340 -0.006 0.000 0.305 55 R C 0.572 176.845 176.300 -0.045 0.000 1.184 55 R CA 1.408 57.447 56.100 -0.101 0.000 0.823 55 R CB -1.962 28.279 30.300 -0.098 0.000 1.285 55 R HN 0.752 nan 8.270 nan 0.000 0.499 56 K N 0.304 120.698 120.400 -0.010 0.000 2.514 56 K HA 0.325 4.642 4.320 -0.006 0.000 0.207 56 K C -0.166 176.437 176.600 0.005 0.000 1.035 56 K CA -0.366 55.920 56.287 -0.001 0.000 1.113 56 K CB 0.789 33.294 32.500 0.008 0.000 0.846 56 K HN 0.055 nan 8.250 nan 0.000 0.491 57 K N 0.554 120.960 120.400 0.010 0.000 2.636 57 K HA 0.100 4.416 4.320 -0.006 0.000 0.268 57 K C -1.542 175.063 176.600 0.009 0.000 0.958 57 K CA -0.392 55.868 56.287 -0.044 0.000 0.875 57 K CB 1.875 34.355 32.500 -0.034 0.000 1.382 57 K HN 0.282 nan 8.250 nan 0.000 0.405 58 T N -0.932 113.546 114.554 -0.126 0.000 2.942 58 T HA 0.744 5.091 4.350 -0.006 0.000 0.289 58 T C -0.948 173.616 174.700 -0.227 0.000 1.044 58 T CA -0.783 61.345 62.100 0.046 0.000 1.023 58 T CB 1.081 69.990 68.868 0.067 0.000 1.123 58 T HN 0.416 nan 8.240 nan 0.000 0.512 59 Y N -1.102 119.266 120.300 0.115 0.000 2.625 59 Y HA 0.447 4.994 4.550 -0.005 0.000 0.338 59 Y C 0.120 176.038 175.900 0.029 0.000 1.123 59 Y CA -1.381 56.727 58.100 0.014 0.000 1.046 59 Y CB 1.394 39.795 38.460 -0.098 0.000 1.299 59 Y HN 0.593 nan 8.280 nan 0.000 0.464 60 N N 2.135 120.959 118.700 0.207 0.000 2.292 60 N HA -0.099 4.638 4.740 -0.006 0.000 0.258 60 N C 0.604 176.225 175.510 0.185 0.000 1.261 60 N CA 0.680 53.847 53.050 0.196 0.000 0.845 60 N CB 0.354 38.947 38.487 0.177 0.000 1.064 60 N HN 0.610 nan 8.380 nan 0.000 0.471 61 D N 1.428 121.952 120.400 0.206 0.000 2.149 61 D HA -0.228 4.409 4.640 -0.006 0.000 0.194 61 D C 1.207 177.520 176.300 0.022 0.000 1.001 61 D CA 1.505 55.557 54.000 0.087 0.000 0.849 61 D CB -0.100 40.693 40.800 -0.013 0.000 0.939 61 D HN 0.683 nan 8.370 nan 0.000 0.449 62 H N 0.172 119.281 119.070 0.065 0.000 2.423 62 H HA -0.014 4.539 4.556 -0.005 0.000 0.297 62 H C 2.451 177.780 175.328 0.002 0.000 1.075 62 H CA 0.276 56.355 56.048 0.052 0.000 1.342 62 H CB 0.264 30.056 29.762 0.050 0.000 1.395 62 H HN 0.207 nan 8.280 nan 0.000 0.530 63 I N 1.717 122.356 120.570 0.115 0.000 2.233 63 I HA -0.223 3.944 4.170 -0.006 0.000 0.243 63 I C 2.716 178.766 176.117 -0.111 0.000 1.093 63 I CA 0.914 62.211 61.300 -0.005 0.000 1.380 63 I CB -0.113 37.901 38.000 0.024 0.000 1.067 63 I HN 0.102 nan 8.210 nan 0.000 0.413 64 V N 0.467 120.288 119.914 -0.156 0.000 2.324 64 V HA -0.301 3.815 4.120 -0.006 0.000 0.250 64 V C 2.075 178.190 176.094 0.035 0.000 1.060 64 V CA 2.465 64.616 62.300 -0.248 0.000 1.042 64 V CB -1.344 30.213 31.823 -0.444 0.000 0.650 64 V HN 0.443 nan 8.190 nan 0.000 0.450 65 N N 1.798 120.552 118.700 0.090 0.000 2.094 65 N HA -0.141 4.595 4.740 -0.006 0.000 0.191 65 N C 1.622 177.192 175.510 0.099 0.000 1.023 65 N CA 2.296 55.435 53.050 0.149 0.000 0.857 65 N CB -0.702 37.853 38.487 0.113 0.000 1.013 65 N HN 0.740 nan 8.380 nan 0.000 0.426 66 L N -1.259 119.947 121.223 -0.029 0.000 2.446 66 L HA 0.238 4.575 4.340 -0.006 0.000 0.219 66 L C 1.595 178.421 176.870 -0.073 0.000 1.116 66 L CA 1.028 55.807 54.840 -0.101 0.000 0.844 66 L CB -1.320 40.612 42.059 -0.211 0.000 0.970 66 L HN 0.089 nan 8.230 nan 0.000 0.457 67 L N -1.176 119.970 121.223 -0.128 0.000 2.046 67 L HA -0.164 4.173 4.340 -0.006 0.000 0.208 67 L C 2.524 179.308 176.870 -0.143 0.000 1.077 67 L CA 1.425 56.139 54.840 -0.211 0.000 0.747 67 L CB -0.524 41.282 42.059 -0.421 0.000 0.896 67 L HN 0.184 nan 8.230 nan 0.000 0.432 68 F N -1.032 118.892 119.950 -0.043 0.000 2.146 68 F HA -0.241 4.283 4.527 -0.006 0.000 0.298 68 F C 2.768 178.561 175.800 -0.011 0.000 1.096 68 F CA 1.384 59.376 58.000 -0.013 0.000 1.275 68 F CB -0.909 38.082 39.000 -0.015 0.000 1.008 68 F HN 0.168 nan 8.300 nan 0.000 0.480 69 C N -0.024 119.403 119.300 0.212 0.000 2.442 69 C HA -0.144 4.312 4.460 -0.006 0.000 0.279 69 C C 3.135 178.290 174.990 0.276 0.000 1.237 69 C CA 1.452 60.589 59.018 0.198 0.000 1.722 69 C CB -1.420 26.444 27.740 0.206 0.000 2.056 69 C HN 0.491 nan 8.230 nan 0.000 0.469 70 A N 0.212 123.150 122.820 0.197 0.000 1.940 70 A HA -0.254 4.063 4.320 -0.006 0.000 0.219 70 A C 2.135 179.845 177.584 0.210 0.000 1.176 70 A CA 2.058 54.212 52.037 0.196 0.000 0.631 70 A CB -1.147 17.881 19.000 0.047 0.000 0.814 70 A HN 0.844 nan 8.150 nan 0.000 0.446 71 N N -0.549 118.244 118.700 0.155 0.000 2.149 71 N HA -0.202 4.534 4.740 -0.006 0.000 0.188 71 N C 1.997 177.701 175.510 0.323 0.000 1.019 71 N CA 1.444 54.624 53.050 0.217 0.000 0.857 71 N CB -0.115 38.467 38.487 0.158 0.000 0.997 71 N HN 0.557 nan 8.380 nan 0.000 0.426 72 R N -0.574 119.989 120.500 0.106 0.000 2.062 72 R HA -0.079 4.257 4.340 -0.006 0.000 0.229 72 R C 2.096 178.426 176.300 0.050 0.000 1.128 72 R CA 1.466 57.486 56.100 -0.134 0.000 0.960 72 R CB -0.372 29.583 30.300 -0.576 0.000 0.855 72 R HN 0.324 nan 8.270 nan 0.000 0.432 73 W N 1.861 123.202 121.300 0.069 0.000 2.331 73 W HA -0.186 4.472 4.660 -0.003 0.000 0.291 73 W C 1.888 178.463 176.519 0.093 0.000 1.214 73 W CA 1.093 58.484 57.345 0.076 0.000 1.228 73 W CB -0.209 29.267 29.460 0.026 0.000 1.135 73 W HN 0.221 nan 8.180 nan 0.000 0.537 74 E N -1.124 119.243 120.200 0.279 0.000 2.219 74 E HA -0.224 4.123 4.350 -0.006 0.000 0.198 74 E C 1.326 177.842 176.600 -0.139 0.000 0.998 74 E CA 1.182 57.583 56.400 0.001 0.000 0.818 74 E CB -0.549 29.043 29.700 -0.181 0.000 0.741 74 E HN 0.372 nan 8.360 nan 0.000 0.477 75 F N -0.802 119.267 119.950 0.198 0.000 2.678 75 F HA 0.310 4.832 4.527 -0.008 0.000 0.305 75 F C 1.984 177.932 175.800 0.248 0.000 1.090 75 F CA 0.034 58.174 58.000 0.234 0.000 1.272 75 F CB 0.311 39.492 39.000 0.303 0.000 1.060 75 F HN -0.063 nan 8.300 nan 0.000 0.576 76 A N -0.462 122.530 122.820 0.286 0.000 1.940 76 A HA -0.174 4.143 4.320 -0.006 0.000 0.219 76 A C 2.404 180.098 177.584 0.184 0.000 1.176 76 A CA 2.187 54.317 52.037 0.154 0.000 0.631 76 A CB -0.895 18.103 19.000 -0.003 0.000 0.814 76 A HN 0.262 nan 8.150 nan 0.000 0.446 77 S N -1.439 114.383 115.700 0.204 0.000 2.348 77 S HA -0.136 4.330 4.470 -0.006 0.000 0.221 77 S C 1.664 176.375 174.600 0.184 0.000 1.033 77 S CA 1.536 59.836 58.200 0.167 0.000 1.010 77 S CB -0.486 62.799 63.200 0.142 0.000 0.891 77 S HN 0.636 nan 8.310 nan 0.000 0.442 78 F N 2.109 122.119 119.950 0.099 0.000 2.095 78 F HA -0.141 4.389 4.527 0.005 0.000 0.298 78 F C 1.831 177.696 175.800 0.108 0.000 1.104 78 F CA 1.350 59.417 58.000 0.113 0.000 1.232 78 F CB -0.473 38.640 39.000 0.188 0.000 0.987 78 F HN 0.157 nan 8.300 nan 0.000 0.475 79 I N 0.100 120.805 120.570 0.225 0.000 2.069 79 I HA -0.386 3.781 4.170 -0.006 0.000 0.237 79 I C 2.542 178.627 176.117 -0.054 0.000 1.053 79 I CA 1.867 63.207 61.300 0.067 0.000 1.311 79 I CB -0.830 37.266 38.000 0.159 0.000 1.030 79 I HN 0.213 nan 8.210 nan 0.000 0.398 80 Q N 1.368 121.170 119.800 0.003 0.000 2.082 80 Q HA -0.307 4.030 4.340 -0.006 0.000 0.211 80 Q C 1.917 177.882 176.000 -0.059 0.000 1.002 80 Q CA 2.332 58.126 55.803 -0.015 0.000 0.868 80 Q CB -0.306 28.447 28.738 0.025 0.000 0.931 80 Q HN 0.488 nan 8.270 nan 0.000 0.414 81 E N -0.734 119.418 120.200 -0.079 0.000 2.058 81 E HA -0.230 4.117 4.350 -0.006 0.000 0.194 81 E C 2.202 178.702 176.600 -0.167 0.000 0.997 81 E CA 1.444 57.779 56.400 -0.107 0.000 0.801 81 E CB -0.083 29.558 29.700 -0.098 0.000 0.746 81 E HN 0.405 nan 8.360 nan 0.000 0.450 82 Q N 0.346 119.969 119.800 -0.295 0.000 2.020 82 Q HA -0.158 4.179 4.340 -0.006 0.000 0.202 82 Q C 2.502 178.408 176.000 -0.156 0.000 0.982 82 Q CA 1.166 56.799 55.803 -0.283 0.000 0.838 82 Q CB -0.473 28.005 28.738 -0.433 0.000 0.899 82 Q HN 0.371 nan 8.270 nan 0.000 0.423 83 L N 0.693 121.838 121.223 -0.130 0.000 1.990 83 L HA -0.236 4.100 4.340 -0.006 0.000 0.213 83 L C 2.406 179.238 176.870 -0.064 0.000 1.072 83 L CA 1.492 56.281 54.840 -0.084 0.000 0.755 83 L CB -0.563 41.454 42.059 -0.071 0.000 0.889 83 L HN 0.279 nan 8.230 nan 0.000 0.432 84 E N -0.242 119.922 120.200 -0.060 0.000 2.118 84 E HA -0.274 4.073 4.350 -0.006 0.000 0.195 84 E C 2.012 178.586 176.600 -0.043 0.000 0.992 84 E CA 1.075 57.450 56.400 -0.043 0.000 0.804 84 E CB -0.061 29.619 29.700 -0.034 0.000 0.741 84 E HN 0.496 nan 8.360 nan 0.000 0.458 85 Q N -0.875 118.891 119.800 -0.058 0.000 2.431 85 Q HA 0.007 4.344 4.340 -0.006 0.000 0.210 85 Q C 0.752 176.726 176.000 -0.043 0.000 0.958 85 Q CA 0.378 56.152 55.803 -0.050 0.000 0.957 85 Q CB 0.435 29.135 28.738 -0.063 0.000 1.007 85 Q HN 0.455 nan 8.270 nan 0.000 0.511 86 G N 0.555 109.330 108.800 -0.042 0.000 2.179 86 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.260 86 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.260 86 G C -0.042 174.838 174.900 -0.032 0.000 0.977 86 G CA -0.135 44.947 45.100 -0.031 0.000 0.641 86 G HN 0.247 nan 8.290 nan 0.000 0.533 87 I N 2.019 122.560 120.570 -0.048 0.000 2.441 87 I HA 0.407 4.574 4.170 -0.006 0.000 0.287 87 I C 1.087 177.174 176.117 -0.050 0.000 1.049 87 I CA -0.538 60.734 61.300 -0.046 0.000 1.381 87 I CB 1.106 39.069 38.000 -0.060 0.000 1.409 87 I HN 0.005 nan 8.210 nan 0.000 0.523 88 T N 7.066 121.599 114.554 -0.035 0.000 2.897 88 T HA 0.500 4.846 4.350 -0.006 0.000 0.294 88 T C 0.030 174.713 174.700 -0.028 0.000 1.004 88 T CA -0.351 61.725 62.100 -0.039 0.000 1.106 88 T CB 0.388 69.234 68.868 -0.036 0.000 0.949 88 T HN 0.259 nan 8.240 nan 0.000 0.520 89 L N 4.335 125.534 121.223 -0.040 0.000 2.305 89 L HA 0.487 4.824 4.340 -0.006 0.000 0.284 89 L C -0.630 176.237 176.870 -0.004 0.000 1.013 89 L CA -0.923 53.904 54.840 -0.021 0.000 0.819 89 L CB 1.260 43.290 42.059 -0.048 0.000 1.227 89 L HN 0.417 nan 8.230 nan 0.000 0.417 90 I N 5.161 125.769 120.570 0.063 0.000 2.330 90 I HA 0.301 4.467 4.170 -0.006 0.000 0.286 90 I C -0.151 176.072 176.117 0.177 0.000 1.025 90 I CA -0.451 60.937 61.300 0.147 0.000 1.197 90 I CB 1.531 39.650 38.000 0.199 0.000 1.358 90 I HN 0.135 nan 8.210 nan 0.000 0.467 91 V N 5.224 125.223 119.914 0.141 0.000 2.409 91 V HA 0.291 4.407 4.120 -0.006 0.000 0.291 91 V C -0.030 176.195 176.094 0.218 0.000 1.020 91 V CA -0.786 61.566 62.300 0.087 0.000 0.848 91 V CB 2.190 34.012 31.823 -0.002 0.000 0.990 91 V HN 0.529 nan 8.190 nan 0.000 0.430 92 D N 5.524 126.028 120.400 0.173 0.000 2.336 92 D HA 0.341 4.978 4.640 -0.006 0.000 0.249 92 D C 0.417 176.880 176.300 0.272 0.000 1.213 92 D CA 0.255 54.386 54.000 0.217 0.000 0.870 92 D CB 0.124 41.019 40.800 0.157 0.000 1.076 92 D HN 0.539 nan 8.370 nan 0.000 0.483 93 R N 1.159 121.851 120.500 0.320 0.000 1.052 93 R HA -0.259 4.078 4.340 -0.006 0.000 0.427 93 R C -1.196 175.383 176.300 0.465 0.000 1.365 93 R CA 0.499 56.815 56.100 0.360 0.000 1.346 93 R CB -0.684 29.778 30.300 0.270 0.000 3.713 93 R HN 0.588 nan 8.270 nan 0.000 0.503 94 Y N -0.729 119.684 120.300 0.188 0.000 3.044 94 Y HA 0.458 5.007 4.550 -0.002 0.000 0.295 94 Y C 0.806 176.651 175.900 -0.091 0.000 1.754 94 Y CA 0.362 58.456 58.100 -0.011 0.000 1.082 94 Y CB -0.058 38.451 38.460 0.082 0.000 1.973 94 Y HN 0.593 nan 8.280 nan 0.000 0.427 95 A N 0.784 123.164 122.820 -0.734 0.000 1.929 95 A HA -0.263 4.054 4.320 -0.006 0.000 0.221 95 A C 1.801 179.224 177.584 -0.269 0.000 1.211 95 A CA 2.805 54.424 52.037 -0.697 0.000 0.657 95 A CB -1.448 16.881 19.000 -1.119 0.000 0.827 95 A HN 0.589 nan 8.150 nan 0.000 0.462 96 F N -0.097 119.994 119.950 0.236 0.000 2.186 96 F HA -0.075 4.447 4.527 -0.008 0.000 0.299 96 F C 2.778 178.786 175.800 0.347 0.000 1.090 96 F CA 1.086 59.344 58.000 0.430 0.000 1.307 96 F CB -0.901 38.487 39.000 0.646 0.000 1.019 96 F HN 0.100 nan 8.300 nan 0.000 0.489 97 S N 0.429 116.427 115.700 0.498 0.000 2.387 97 S HA -0.171 4.295 4.470 -0.006 0.000 0.230 97 S C 2.458 177.092 174.600 0.056 0.000 1.035 97 S CA 1.323 59.701 58.200 0.297 0.000 1.014 97 S CB -1.080 62.196 63.200 0.126 0.000 0.836 97 S HN 0.535 nan 8.310 nan 0.000 0.466 98 G N 1.239 110.027 108.800 -0.019 0.000 2.552 98 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.216 98 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.216 98 G C 1.481 176.383 174.900 0.003 0.000 1.240 98 G CA 1.216 46.270 45.100 -0.077 0.000 0.796 98 G HN 0.427 nan 8.290 nan 0.000 0.568 99 V N 1.769 121.716 119.914 0.055 0.000 2.287 99 V HA -0.163 3.954 4.120 -0.006 0.000 0.248 99 V C 3.344 179.422 176.094 -0.027 0.000 1.053 99 V CA 2.225 64.538 62.300 0.022 0.000 1.027 99 V CB -1.112 30.732 31.823 0.036 0.000 0.646 99 V HN 0.505 nan 8.190 nan 0.000 0.447 100 A N -1.301 121.482 122.820 -0.062 0.000 1.898 100 A HA -0.191 4.126 4.320 -0.006 0.000 0.216 100 A C 2.081 179.480 177.584 -0.308 0.000 1.181 100 A CA 1.756 53.620 52.037 -0.289 0.000 0.620 100 A CB -0.676 17.863 19.000 -0.767 0.000 0.819 100 A HN 0.562 nan 8.150 nan 0.000 0.442 101 Y N -0.316 119.808 120.300 -0.292 0.000 2.220 101 Y HA 0.037 4.584 4.550 -0.006 0.000 0.291 101 Y C 2.905 178.756 175.900 -0.083 0.000 1.129 101 Y CA 0.832 58.784 58.100 -0.248 0.000 1.161 101 Y CB -0.450 37.756 38.460 -0.424 0.000 0.997 101 Y HN 0.316 nan 8.280 nan 0.000 0.522 102 A N -0.026 122.831 122.820 0.061 0.000 1.902 102 A HA -0.139 4.177 4.320 -0.006 0.000 0.217 102 A C 2.384 179.992 177.584 0.040 0.000 1.181 102 A CA 1.861 53.939 52.037 0.068 0.000 0.623 102 A CB -1.192 17.843 19.000 0.058 0.000 0.818 102 A HN 0.389 nan 8.150 nan 0.000 0.443 103 A N -0.401 122.409 122.820 -0.017 0.000 1.968 103 A HA 0.276 4.593 4.320 -0.006 0.000 0.217 103 A C 2.403 179.965 177.584 -0.036 0.000 1.169 103 A CA 1.661 53.673 52.037 -0.041 0.000 0.638 103 A CB -0.784 18.167 19.000 -0.082 0.000 0.812 103 A HN 0.996 nan 8.150 nan 0.000 0.446 104 A N -0.301 122.478 122.820 -0.068 0.000 1.969 104 A HA -0.081 4.235 4.320 -0.006 0.000 0.218 104 A C 1.882 179.568 177.584 0.170 0.000 1.169 104 A CA 1.658 53.639 52.037 -0.093 0.000 0.635 104 A CB -0.297 18.434 19.000 -0.448 0.000 0.810 104 A HN 0.424 nan 8.150 nan 0.000 0.445 105 K N -1.049 119.509 120.400 0.264 0.000 2.546 105 K HA 0.252 4.568 4.320 -0.006 0.000 0.198 105 K C 0.913 177.584 176.600 0.119 0.000 1.028 105 K CA 0.540 56.987 56.287 0.266 0.000 1.150 105 K CB -0.287 32.372 32.500 0.266 0.000 0.876 105 K HN 0.631 nan 8.250 nan 0.000 0.508 106 G N -0.297 108.550 108.800 0.079 0.000 2.176 106 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.253 106 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.253 106 G C 0.219 175.128 174.900 0.015 0.000 0.979 106 G CA 0.061 45.186 45.100 0.042 0.000 0.641 106 G HN 0.481 nan 8.290 nan 0.000 0.530 107 A N -0.019 122.801 122.820 -0.000 0.000 2.313 107 A HA 0.771 5.087 4.320 -0.006 0.000 0.261 107 A C 0.996 178.569 177.584 -0.019 0.000 1.090 107 A CA 0.972 53.002 52.037 -0.012 0.000 0.807 107 A CB 0.685 19.676 19.000 -0.014 0.000 1.055 107 A HN 1.703 nan 8.150 nan 0.000 0.492 108 S N 0.547 116.233 115.700 -0.023 0.000 2.481 108 S HA 0.189 4.655 4.470 -0.006 0.000 0.276 108 S C 1.084 175.625 174.600 -0.099 0.000 1.247 108 S CA 0.189 58.356 58.200 -0.056 0.000 1.053 108 S CB -0.183 62.983 63.200 -0.057 0.000 0.925 108 S HN 0.783 nan 8.310 nan 0.000 0.491 109 M N 5.541 125.075 119.600 -0.109 0.000 2.159 109 M HA -0.099 4.378 4.480 -0.006 0.000 0.263 109 M C 1.951 178.115 176.300 -0.227 0.000 1.063 109 M CA 2.596 57.806 55.300 -0.150 0.000 1.110 109 M CB -0.852 31.672 32.600 -0.128 0.000 1.374 109 M HN 0.819 nan 8.290 nan 0.000 0.411 110 T N -1.263 113.167 114.554 -0.207 0.000 2.942 110 T HA -0.063 4.283 4.350 -0.006 0.000 0.265 110 T C 1.659 176.186 174.700 -0.289 0.000 1.062 110 T CA 1.168 63.120 62.100 -0.247 0.000 1.139 110 T CB -0.670 68.094 68.868 -0.173 0.000 0.883 110 T HN 0.425 nan 8.240 nan 0.000 0.468 111 L N 1.629 122.690 121.223 -0.270 0.000 2.072 111 L HA 0.146 4.482 4.340 -0.006 0.000 0.205 111 L C 2.616 179.114 176.870 -0.620 0.000 1.079 111 L CA 1.471 56.074 54.840 -0.396 0.000 0.752 111 L CB -0.944 40.959 42.059 -0.260 0.000 0.906 111 L HN 0.209 nan 8.230 nan 0.000 0.436 112 S N -0.314 115.169 115.700 -0.362 0.000 2.370 112 S HA -0.225 4.242 4.470 -0.006 0.000 0.226 112 S C 1.907 176.346 174.600 -0.269 0.000 1.033 112 S CA 1.634 59.699 58.200 -0.225 0.000 1.011 112 S CB -0.258 62.886 63.200 -0.094 0.000 0.852 112 S HN 0.444 nan 8.310 nan 0.000 0.457 113 K N 1.435 121.591 120.400 -0.406 0.000 2.002 113 K HA -0.090 4.227 4.320 -0.006 0.000 0.209 113 K C 2.625 179.079 176.600 -0.243 0.000 1.048 113 K CA 1.537 57.488 56.287 -0.559 0.000 0.930 113 K CB -0.418 31.491 32.500 -0.986 0.000 0.714 113 K HN 0.465 nan 8.250 nan 0.000 0.438 114 S N 0.873 116.398 115.700 -0.293 0.000 2.389 114 S HA -0.287 4.180 4.470 -0.006 0.000 0.231 114 S C 2.032 176.638 174.600 0.010 0.000 1.052 114 S CA 1.673 59.774 58.200 -0.166 0.000 1.053 114 S CB -1.227 61.810 63.200 -0.273 0.000 0.886 114 S HN 0.373 nan 8.310 nan 0.000 0.456 115 Y N 2.255 122.602 120.300 0.078 0.000 2.224 115 Y HA -0.055 4.491 4.550 -0.006 0.000 0.289 115 Y C 2.959 179.042 175.900 0.306 0.000 1.146 115 Y CA 0.894 59.079 58.100 0.141 0.000 1.182 115 Y CB -0.279 38.247 38.460 0.110 0.000 0.983 115 Y HN 0.289 nan 8.280 nan 0.000 0.524 116 E N 0.277 120.714 120.200 0.395 0.000 2.285 116 E HA -0.079 4.267 4.350 -0.006 0.000 0.194 116 E C 0.952 177.759 176.600 0.345 0.000 0.997 116 E CA 0.376 56.966 56.400 0.316 0.000 0.845 116 E CB -0.364 29.497 29.700 0.268 0.000 0.782 116 E HN 0.090 nan 8.360 nan 0.000 0.491 117 S N -0.053 115.884 115.700 0.395 0.000 2.629 117 S HA 0.167 4.634 4.470 -0.006 0.000 0.302 117 S C 1.079 175.892 174.600 0.355 0.000 1.244 117 S CA 0.947 59.357 58.200 0.349 0.000 1.098 117 S CB -0.236 63.117 63.200 0.254 0.000 0.858 117 S HN 0.448 nan 8.310 nan 0.000 0.502 118 G N 3.958 112.912 108.800 0.256 0.000 2.545 118 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.195 118 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.195 118 G C 0.036 175.011 174.900 0.124 0.000 1.009 118 G CA -0.202 45.079 45.100 0.301 0.000 0.703 118 G HN 0.710 nan 8.290 nan 0.000 0.479 119 L N 2.315 123.439 121.223 -0.165 0.000 2.473 119 L HA 0.336 4.673 4.340 -0.006 0.000 0.268 119 L C -1.679 175.098 176.870 -0.155 0.000 1.215 119 L CA -1.637 52.960 54.840 -0.405 0.000 0.823 119 L CB 0.137 41.807 42.059 -0.650 0.000 1.099 119 L HN -0.048 nan 8.230 nan 0.000 0.483 120 P HA -0.071 nan 4.420 nan 0.000 0.263 120 P C -0.989 176.311 177.300 -0.000 0.000 1.175 120 P CA 0.332 63.425 63.100 -0.011 0.000 0.761 120 P CB 0.312 32.024 31.700 0.020 0.000 0.794 121 K N 5.384 125.759 120.400 -0.042 0.000 2.211 121 K HA 0.371 4.688 4.320 -0.006 0.000 0.275 121 K C -2.476 174.077 176.600 -0.079 0.000 1.024 121 K CA -2.264 53.981 56.287 -0.070 0.000 0.887 121 K CB 0.381 32.831 32.500 -0.084 0.000 1.084 121 K HN 0.228 nan 8.250 nan 0.000 0.463 122 P HA 0.012 nan 4.420 nan 0.000 0.269 122 P C -0.561 176.645 177.300 -0.157 0.000 1.209 122 P CA -0.067 62.938 63.100 -0.158 0.000 0.776 122 P CB 0.610 32.211 31.700 -0.165 0.000 0.876 123 D N 0.583 120.876 120.400 -0.179 0.000 2.367 123 D HA 0.143 4.780 4.640 -0.006 0.000 0.207 123 D C 0.009 176.153 176.300 -0.260 0.000 1.034 123 D CA 0.753 54.654 54.000 -0.164 0.000 0.861 123 D CB 0.405 41.117 40.800 -0.147 0.000 0.943 123 D HN 0.085 nan 8.370 nan 0.000 0.515 124 L N 0.688 121.716 121.223 -0.325 0.000 2.588 124 L HA 0.259 4.596 4.340 -0.006 0.000 0.263 124 L C -1.782 174.820 176.870 -0.446 0.000 0.935 124 L CA -0.699 53.880 54.840 -0.434 0.000 0.891 124 L CB 2.187 43.984 42.059 -0.435 0.000 1.318 124 L HN -0.338 nan 8.230 nan 0.000 0.409 125 V N 6.228 125.831 119.914 -0.517 0.000 2.376 125 V HA 0.499 4.616 4.120 -0.006 0.000 0.287 125 V C 0.067 175.930 176.094 -0.385 0.000 1.015 125 V CA -0.428 61.490 62.300 -0.636 0.000 0.834 125 V CB 1.447 32.473 31.823 -1.328 0.000 1.001 125 V HN 0.589 nan 8.190 nan 0.000 0.428 126 I N 5.406 125.716 120.570 -0.433 0.000 2.301 126 I HA 0.330 4.497 4.170 -0.006 0.000 0.292 126 I C -0.473 175.593 176.117 -0.084 0.000 1.046 126 I CA -0.153 60.945 61.300 -0.337 0.000 1.282 126 I CB 0.741 38.292 38.000 -0.748 0.000 1.409 126 I HN 0.530 nan 8.210 nan 0.000 0.484 127 F N 7.974 127.913 119.950 -0.018 0.000 2.405 127 F HA 0.444 4.967 4.527 -0.007 0.000 0.355 127 F C -0.727 175.065 175.800 -0.012 0.000 1.121 127 F CA -0.703 57.301 58.000 0.007 0.000 1.112 127 F CB 0.788 39.801 39.000 0.022 0.000 1.126 127 F HN 0.184 nan 8.300 nan 0.000 0.481 128 L N 6.316 127.199 121.223 -0.566 0.000 2.255 128 L HA 0.275 4.612 4.340 -0.006 0.000 0.289 128 L C 0.095 176.669 176.870 -0.493 0.000 1.046 128 L CA -0.329 54.303 54.840 -0.348 0.000 0.816 128 L CB 0.833 42.787 42.059 -0.174 0.000 1.197 128 L HN 0.572 nan 8.230 nan 0.000 0.427 129 E N 1.501 121.606 120.200 -0.158 0.000 2.392 129 E HA 0.173 4.520 4.350 -0.006 0.000 0.264 129 E C -0.440 176.140 176.600 -0.032 0.000 1.024 129 E CA 0.007 56.395 56.400 -0.019 0.000 0.903 129 E CB 0.660 30.424 29.700 0.107 0.000 0.963 129 E HN 0.488 nan 8.360 nan 0.000 0.432 130 S N 1.614 117.312 115.700 -0.002 0.000 2.433 130 S HA 0.416 4.882 4.470 -0.006 0.000 0.310 130 S C 0.326 174.949 174.600 0.038 0.000 1.097 130 S CA -0.881 57.328 58.200 0.014 0.000 1.103 130 S CB 1.783 64.993 63.200 0.018 0.000 0.992 130 S HN 0.640 nan 8.310 nan 0.000 0.469 131 G N 1.522 110.344 108.800 0.037 0.000 2.666 131 G HA2 0.301 4.257 3.960 -0.006 0.000 0.207 131 G HA3 0.301 4.257 3.960 -0.006 0.000 0.207 131 G C 1.195 176.115 174.900 0.033 0.000 1.481 131 G CA 0.125 45.248 45.100 0.038 0.000 1.071 131 G HN 0.605 nan 8.290 nan 0.000 0.572 132 S N -0.419 115.298 115.700 0.029 0.000 2.361 132 S HA -0.098 4.368 4.470 -0.006 0.000 0.214 132 S C 2.527 177.143 174.600 0.027 0.000 1.034 132 S CA 2.622 60.837 58.200 0.026 0.000 1.025 132 S CB -0.896 62.316 63.200 0.021 0.000 0.996 132 S HN 0.869 nan 8.310 nan 0.000 0.422 133 K N 0.253 120.667 120.400 0.024 0.000 2.633 133 K HA 0.093 4.409 4.320 -0.006 0.000 0.193 133 K C 1.484 178.099 176.600 0.026 0.000 1.033 133 K CA 1.589 57.890 56.287 0.023 0.000 0.980 133 K CB -0.747 nan 32.500 nan 0.000 0.800 133 K HN 0.761 nan 8.250 nan 0.000 0.493 134 E N -0.822 119.396 120.200 0.029 0.000 2.288 134 E HA 0.278 4.625 4.350 -0.006 0.000 0.200 134 E C 1.835 178.459 176.600 0.040 0.000 0.880 134 E CA 0.277 56.696 56.400 0.031 0.000 0.971 134 E CB 0.205 29.920 29.700 0.026 0.000 0.954 134 E HN 0.418 nan 8.360 nan 0.000 0.489 135 I N 1.557 122.153 120.570 0.043 0.000 2.179 135 I HA -0.253 3.914 4.170 -0.006 0.000 0.242 135 I C 0.884 177.033 176.117 0.054 0.000 1.088 135 I CA 1.215 62.546 61.300 0.052 0.000 1.357 135 I CB -0.367 37.662 38.000 0.049 0.000 1.051 135 I HN 0.079 nan 8.210 nan 0.000 0.409 136 N N 0.728 119.455 118.700 0.044 0.000 2.567 136 N HA -0.050 4.687 4.740 -0.006 0.000 0.195 136 N C 1.468 177.003 175.510 0.042 0.000 1.242 136 N CA 0.161 53.237 53.050 0.042 0.000 0.884 136 N CB -0.038 38.469 38.487 0.034 0.000 1.007 136 N HN 0.125 nan 8.380 nan 0.000 0.450 137 R N 0.390 120.917 120.500 0.045 0.000 2.240 137 R HA 0.145 4.482 4.340 -0.006 0.000 0.203 137 R C -0.260 176.072 176.300 0.054 0.000 1.011 137 R CA 0.173 56.300 56.100 0.044 0.000 1.007 137 R CB -0.186 30.139 30.300 0.042 0.000 0.911 137 R HN 0.284 nan 8.270 nan 0.000 0.468 138 N N 1.528 120.269 118.700 0.067 0.000 2.402 138 N HA -0.008 4.728 4.740 -0.006 0.000 0.259 138 N C 0.618 176.171 175.510 0.072 0.000 1.167 138 N CA 0.193 53.293 53.050 0.084 0.000 0.949 138 N CB 1.355 39.908 38.487 0.111 0.000 1.212 138 N HN -0.057 nan 8.380 nan 0.000 0.493 139 V N -0.763 119.188 119.914 0.062 0.000 3.085 139 V HA 0.422 4.539 4.120 -0.006 0.000 0.345 139 V C 1.161 177.281 176.094 0.043 0.000 1.397 139 V CA -0.119 62.209 62.300 0.048 0.000 1.165 139 V CB -0.068 31.777 31.823 0.037 0.000 1.153 139 V HN 0.627 nan 8.190 nan 0.000 0.495 140 G N 1.965 110.798 108.800 0.055 0.000 2.198 140 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.260 140 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.260 140 G C 0.620 175.533 174.900 0.022 0.000 1.025 140 G CA 0.858 45.982 45.100 0.039 0.000 0.769 140 G HN 0.874 nan 8.290 nan 0.000 0.507 141 E N -0.700 119.519 120.200 0.031 0.000 2.268 141 E HA 0.029 4.376 4.350 -0.006 0.000 0.195 141 E C 0.911 177.520 176.600 0.015 0.000 0.995 141 E CA 0.984 57.397 56.400 0.021 0.000 0.836 141 E CB 0.228 29.945 29.700 0.028 0.000 0.763 141 E HN 0.725 nan 8.360 nan 0.000 0.491 142 E N -0.050 120.167 120.200 0.028 0.000 2.393 142 E HA 0.296 4.643 4.350 -0.006 0.000 0.265 142 E C 0.613 177.197 176.600 -0.026 0.000 0.941 142 E CA -0.593 55.814 56.400 0.012 0.000 0.801 142 E CB 1.827 31.566 29.700 0.064 0.000 1.313 142 E HN -0.056 nan 8.360 nan 0.000 0.435 143 I N 0.434 120.926 120.570 -0.130 0.000 2.226 143 I HA -0.267 3.900 4.170 -0.006 0.000 0.245 143 I C 1.113 177.056 176.117 -0.290 0.000 1.100 143 I CA 1.500 62.605 61.300 -0.326 0.000 1.374 143 I CB 0.141 37.739 38.000 -0.670 0.000 1.057 143 I HN 0.552 nan 8.210 nan 0.000 0.413 144 Y N 0.901 121.242 120.300 0.068 0.000 2.529 144 Y HA 0.068 4.615 4.550 -0.005 0.000 0.290 144 Y C 0.907 176.971 175.900 0.273 0.000 1.177 144 Y CA 0.030 58.250 58.100 0.200 0.000 1.305 144 Y CB -0.296 38.457 38.460 0.488 0.000 1.047 144 Y HN 0.163 nan 8.280 nan 0.000 0.522 145 E N 1.616 121.979 120.200 0.272 0.000 2.467 145 E HA 0.002 4.348 4.350 -0.006 0.000 0.321 145 E C -0.616 176.090 176.600 0.176 0.000 1.388 145 E CA -0.042 56.493 56.400 0.225 0.000 1.508 145 E CB -0.411 29.381 29.700 0.155 0.000 1.250 145 E HN 0.190 nan 8.360 nan 0.000 0.500 146 D N 0.179 120.719 120.400 0.234 0.000 2.620 146 D HA 0.060 4.697 4.640 -0.006 0.000 0.252 146 D C 1.022 177.442 176.300 0.200 0.000 1.207 146 D CA -0.730 53.381 54.000 0.185 0.000 0.884 146 D CB 1.573 42.468 40.800 0.159 0.000 1.262 146 D HN -0.075 nan 8.370 nan 0.000 0.552 147 V N 2.974 122.969 119.914 0.134 0.000 2.252 147 V HA -0.357 3.760 4.120 -0.006 0.000 0.255 147 V C 2.556 178.709 176.094 0.099 0.000 1.071 147 V CA 2.888 65.250 62.300 0.103 0.000 1.050 147 V CB -1.567 30.301 31.823 0.075 0.000 0.654 147 V HN 0.873 nan 8.190 nan 0.000 0.448 148 T N -2.114 112.507 114.554 0.111 0.000 2.867 148 T HA -0.214 4.133 4.350 -0.006 0.000 0.268 148 T C 1.733 176.514 174.700 0.136 0.000 1.057 148 T CA 1.800 63.961 62.100 0.102 0.000 1.136 148 T CB -0.527 68.398 68.868 0.096 0.000 0.874 148 T HN 0.418 nan 8.240 nan 0.000 0.466 149 F N 2.035 122.010 119.950 0.042 0.000 2.187 149 F HA 0.130 4.654 4.527 -0.006 0.000 0.295 149 F C 2.605 178.404 175.800 -0.003 0.000 1.091 149 F CA 0.794 58.817 58.000 0.039 0.000 1.308 149 F CB -0.363 38.694 39.000 0.094 0.000 1.030 149 F HN 0.018 nan 8.300 nan 0.000 0.487 150 Q N 0.088 119.850 119.800 -0.062 0.000 2.096 150 Q HA -0.277 4.060 4.340 -0.006 0.000 0.204 150 Q C 2.130 178.020 176.000 -0.183 0.000 0.982 150 Q CA 1.680 57.385 55.803 -0.164 0.000 0.850 150 Q CB -0.749 28.011 28.738 0.036 0.000 0.901 150 Q HN 0.444 nan 8.270 nan 0.000 0.422 151 Q N 1.055 120.799 119.800 -0.094 0.000 2.197 151 Q HA -0.148 4.188 4.340 -0.006 0.000 0.207 151 Q C 1.728 177.643 176.000 -0.142 0.000 0.984 151 Q CA 1.445 57.202 55.803 -0.076 0.000 0.869 151 Q CB 0.093 28.815 28.738 -0.027 0.000 0.906 151 Q HN 0.113 nan 8.270 nan 0.000 0.426 152 K N -0.918 119.336 120.400 -0.243 0.000 2.076 152 K HA 0.006 4.323 4.320 -0.006 0.000 0.204 152 K C 2.028 178.385 176.600 -0.406 0.000 1.051 152 K CA 1.099 57.211 56.287 -0.292 0.000 0.949 152 K CB -0.281 32.036 32.500 -0.305 0.000 0.726 152 K HN 0.148 nan 8.250 nan 0.000 0.443 153 V N 2.017 121.552 119.914 -0.632 0.000 2.343 153 V HA -0.239 3.877 4.120 -0.006 0.000 0.247 153 V C 2.410 178.280 176.094 -0.373 0.000 1.051 153 V CA 1.303 63.192 62.300 -0.686 0.000 1.036 153 V CB -0.535 30.680 31.823 -1.013 0.000 0.654 153 V HN 0.153 nan 8.190 nan 0.000 0.451 154 L N 0.345 121.470 121.223 -0.163 0.000 2.042 154 L HA -0.201 4.135 4.340 -0.006 0.000 0.210 154 L C 2.580 179.432 176.870 -0.030 0.000 1.076 154 L CA 1.908 56.774 54.840 0.043 0.000 0.749 154 L CB -0.838 41.255 42.059 0.056 0.000 0.893 154 L HN 0.307 nan 8.230 nan 0.000 0.432 155 Q N -0.155 119.586 119.800 -0.099 0.000 2.112 155 Q HA -0.205 4.131 4.340 -0.006 0.000 0.206 155 Q C 2.065 177.998 176.000 -0.111 0.000 0.987 155 Q CA 1.764 57.507 55.803 -0.100 0.000 0.858 155 Q CB -0.473 28.202 28.738 -0.105 0.000 0.905 155 Q HN 0.618 nan 8.270 nan 0.000 0.420 156 E N -0.462 119.645 120.200 -0.154 0.000 2.158 156 E HA -0.087 4.260 4.350 -0.006 0.000 0.191 156 E C 2.047 178.585 176.600 -0.104 0.000 0.982 156 E CA 0.507 56.815 56.400 -0.154 0.000 0.823 156 E CB -0.367 29.201 29.700 -0.221 0.000 0.766 156 E HN 0.531 nan 8.360 nan 0.000 0.468 157 Y N 1.710 121.939 120.300 -0.117 0.000 2.089 157 Y HA -0.199 4.348 4.550 -0.005 0.000 0.282 157 Y C 2.504 178.174 175.900 -0.385 0.000 1.139 157 Y CA 0.902 58.892 58.100 -0.184 0.000 1.123 157 Y CB 0.092 38.458 38.460 -0.158 0.000 0.980 157 Y HN -0.081 nan 8.280 nan 0.000 0.493 158 K N 0.844 121.132 120.400 -0.187 0.000 2.044 158 K HA -0.228 4.089 4.320 -0.006 0.000 0.210 158 K C 1.750 178.209 176.600 -0.235 0.000 1.049 158 K CA 1.626 57.742 56.287 -0.286 0.000 0.927 158 K CB -0.533 31.851 32.500 -0.193 0.000 0.713 158 K HN 0.343 nan 8.250 nan 0.000 0.443 159 K N 0.376 120.690 120.400 -0.144 0.000 2.034 159 K HA -0.106 4.211 4.320 -0.006 0.000 0.214 159 K C 2.311 178.861 176.600 -0.084 0.000 1.051 159 K CA 1.931 58.157 56.287 -0.101 0.000 0.931 159 K CB -0.171 32.285 32.500 -0.072 0.000 0.715 159 K HN 0.118 nan 8.250 nan 0.000 0.446 160 M N 0.143 119.714 119.600 -0.049 0.000 2.229 160 M HA -0.106 4.371 4.480 -0.006 0.000 0.264 160 M C 2.134 178.411 176.300 -0.040 0.000 1.063 160 M CA 1.310 56.663 55.300 0.090 0.000 1.114 160 M CB -0.267 32.532 32.600 0.332 0.000 1.387 160 M HN 0.147 nan 8.290 nan 0.000 0.420 161 I N 0.342 120.620 120.570 -0.486 0.000 2.142 161 I HA -0.286 3.880 4.170 -0.006 0.000 0.240 161 I C 1.960 177.860 176.117 -0.362 0.000 1.078 161 I CA 1.573 62.341 61.300 -0.887 0.000 1.343 161 I CB -0.460 36.870 38.000 -1.116 0.000 1.046 161 I HN 0.300 nan 8.210 nan 0.000 0.405 162 E N 0.573 120.626 120.200 -0.245 0.000 2.331 162 E HA -0.227 4.120 4.350 -0.006 0.000 0.199 162 E C 1.657 178.232 176.600 -0.041 0.000 1.008 162 E CA 0.843 57.167 56.400 -0.127 0.000 0.843 162 E CB -0.055 29.579 29.700 -0.111 0.000 0.761 162 E HN 0.516 nan 8.360 nan 0.000 0.507 163 E N 0.175 120.380 120.200 0.008 0.000 2.502 163 E HA 0.018 4.364 4.350 -0.006 0.000 0.194 163 E C 0.728 177.408 176.600 0.133 0.000 1.062 163 E CA -0.018 56.430 56.400 0.081 0.000 0.867 163 E CB 0.152 29.936 29.700 0.140 0.000 0.888 163 E HN 0.174 nan 8.360 nan 0.000 0.510 164 G N 3.624 112.504 108.800 0.133 0.000 2.908 164 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.321 164 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.321 164 G C 0.335 175.337 174.900 0.171 0.000 0.284 164 G CA 0.729 45.953 45.100 0.208 0.000 1.221 164 G HN 0.329 nan 8.290 nan 0.000 0.228 165 D N 1.173 121.700 120.400 0.211 0.000 2.398 165 D HA 0.033 4.669 4.640 -0.006 0.000 0.210 165 D C 0.570 176.942 176.300 0.121 0.000 1.094 165 D CA -0.245 53.843 54.000 0.147 0.000 0.839 165 D CB 0.586 41.483 40.800 0.162 0.000 0.963 165 D HN 0.252 nan 8.370 nan 0.000 0.506 166 I N 1.271 121.938 120.570 0.162 0.000 2.441 166 I HA 0.188 4.355 4.170 -0.006 0.000 0.295 166 I C -0.067 176.064 176.117 0.023 0.000 0.994 166 I CA -1.047 60.269 61.300 0.026 0.000 1.144 166 I CB 1.200 39.140 38.000 -0.099 0.000 1.314 166 I HN 0.006 nan 8.210 nan 0.000 0.445 167 H N 5.561 124.540 119.070 -0.152 0.000 3.160 167 H HA 0.112 4.666 4.556 -0.004 0.000 0.257 167 H C -1.262 173.944 175.328 -0.203 0.000 1.140 167 H CA -0.211 55.770 56.048 -0.112 0.000 1.492 167 H CB 0.262 29.957 29.762 -0.111 0.000 1.529 167 H HN 0.420 nan 8.280 nan 0.000 0.490 168 W N 4.073 125.450 121.300 0.130 0.000 2.469 168 W HA 0.285 4.945 4.660 -0.000 0.000 0.320 168 W C -0.539 176.018 176.519 0.064 0.000 1.086 168 W CA -0.779 56.575 57.345 0.015 0.000 1.211 168 W CB 1.427 30.831 29.460 -0.093 0.000 1.298 168 W HN 0.444 nan 8.180 nan 0.000 0.525 169 Q N 3.631 123.567 119.800 0.226 0.000 2.339 169 Q HA 0.390 4.727 4.340 -0.006 0.000 0.268 169 Q C -0.785 175.289 176.000 0.123 0.000 1.027 169 Q CA -0.707 55.171 55.803 0.125 0.000 0.759 169 Q CB 1.899 30.640 28.738 0.005 0.000 1.244 169 Q HN 0.531 nan 8.270 nan 0.000 0.464 170 I N 3.851 124.488 120.570 0.112 0.000 2.301 170 I HA 0.226 4.393 4.170 -0.006 0.000 0.292 170 I C 0.074 176.229 176.117 0.064 0.000 1.046 170 I CA -0.353 61.025 61.300 0.130 0.000 1.282 170 I CB 0.615 38.659 38.000 0.073 0.000 1.409 170 I HN 0.277 nan 8.210 nan 0.000 0.484 171 I N 5.338 125.937 120.570 0.048 0.000 2.312 171 I HA 0.160 4.327 4.170 -0.006 0.000 0.290 171 I C 0.798 176.923 176.117 0.013 0.000 1.008 171 I CA -0.112 61.155 61.300 -0.055 0.000 1.226 171 I CB 1.116 39.050 38.000 -0.109 0.000 1.371 171 I HN 0.535 nan 8.210 nan 0.000 0.468 172 S N 4.152 119.893 115.700 0.068 0.000 2.558 172 S HA -0.004 4.462 4.470 -0.006 0.000 0.287 172 S C 1.489 176.212 174.600 0.204 0.000 1.321 172 S CA 0.150 58.472 58.200 0.203 0.000 1.048 172 S CB 0.628 64.062 63.200 0.390 0.000 0.844 172 S HN 0.706 nan 8.310 nan 0.000 0.512 173 S N 3.107 118.898 115.700 0.151 0.000 2.423 173 S HA -0.062 4.405 4.470 -0.006 0.000 0.231 173 S C 1.197 175.880 174.600 0.138 0.000 1.014 173 S CA 0.977 59.245 58.200 0.113 0.000 0.965 173 S CB -0.419 62.827 63.200 0.076 0.000 0.785 173 S HN 0.864 nan 8.310 nan 0.000 0.495 174 E N 0.138 120.436 120.200 0.163 0.000 2.489 174 E HA 0.223 4.569 4.350 -0.006 0.000 0.193 174 E C -0.486 176.132 176.600 0.030 0.000 1.057 174 E CA -0.292 56.149 56.400 0.068 0.000 0.866 174 E CB 0.006 29.704 29.700 -0.004 0.000 0.916 174 E HN 0.434 nan 8.360 nan 0.000 0.500 175 F N 1.581 121.536 119.950 0.009 0.000 2.485 175 F HA 0.096 4.621 4.527 -0.004 0.000 0.327 175 F C 1.100 176.903 175.800 0.005 0.000 1.203 175 F CA -0.173 57.832 58.000 0.008 0.000 1.295 175 F CB 0.451 39.457 39.000 0.011 0.000 1.191 175 F HN -0.185 nan 8.300 nan 0.000 0.588 176 E N 0.895 121.193 120.200 0.163 0.000 2.266 176 E HA 0.127 4.474 4.350 -0.006 0.000 0.277 176 E C 0.822 177.484 176.600 0.103 0.000 1.018 176 E CA -0.164 56.291 56.400 0.091 0.000 0.840 176 E CB 0.856 30.584 29.700 0.047 0.000 1.082 176 E HN 0.383 nan 8.360 nan 0.000 0.395 177 E N 2.573 122.810 120.200 0.062 0.000 2.086 177 E HA -0.251 4.095 4.350 -0.006 0.000 0.205 177 E C 1.160 177.784 176.600 0.040 0.000 1.027 177 E CA 1.922 58.348 56.400 0.044 0.000 0.830 177 E CB -0.130 29.582 29.700 0.021 0.000 0.751 177 E HN 0.713 nan 8.360 nan 0.000 0.456 178 D N -0.106 120.316 120.400 0.037 0.000 2.178 178 D HA -0.098 4.539 4.640 -0.006 0.000 0.202 178 D C 2.043 178.370 176.300 0.045 0.000 0.974 178 D CA 0.720 54.737 54.000 0.029 0.000 0.841 178 D CB -0.423 40.390 40.800 0.023 0.000 0.953 178 D HN 0.103 nan 8.370 nan 0.000 0.478 179 V N 0.768 120.730 119.914 0.081 0.000 2.488 179 V HA -0.158 3.959 4.120 -0.006 0.000 0.246 179 V C 2.685 178.851 176.094 0.120 0.000 1.046 179 V CA 1.208 63.584 62.300 0.126 0.000 1.053 179 V CB -0.513 31.432 31.823 0.202 0.000 0.679 179 V HN 0.124 nan 8.190 nan 0.000 0.458 180 K N 0.764 121.232 120.400 0.113 0.000 2.009 180 K HA -0.294 4.023 4.320 -0.006 0.000 0.210 180 K C 2.270 178.859 176.600 -0.017 0.000 1.049 180 K CA 2.193 58.482 56.287 0.003 0.000 0.929 180 K CB -0.184 32.336 32.500 0.033 0.000 0.714 180 K HN 0.401 nan 8.250 nan 0.000 0.440 181 K N 1.208 121.611 120.400 0.005 0.000 2.059 181 K HA -0.222 4.095 4.320 -0.006 0.000 0.212 181 K C 1.892 178.488 176.600 -0.007 0.000 1.050 181 K CA 2.020 58.303 56.287 -0.006 0.000 0.927 181 K CB -0.252 32.243 32.500 -0.008 0.000 0.714 181 K HN 0.101 nan 8.250 nan 0.000 0.447 182 E N 0.582 120.784 120.200 0.003 0.000 2.051 182 E HA -0.165 4.182 4.350 -0.006 0.000 0.192 182 E C 2.038 178.631 176.600 -0.013 0.000 0.991 182 E CA 1.329 57.730 56.400 0.002 0.000 0.799 182 E CB -0.346 29.365 29.700 0.019 0.000 0.748 182 E HN 0.455 nan 8.360 nan 0.000 0.449 183 L N 0.672 121.878 121.223 -0.028 0.000 1.989 183 L HA -0.208 4.128 4.340 -0.006 0.000 0.211 183 L C 2.469 179.295 176.870 -0.073 0.000 1.071 183 L CA 1.229 56.029 54.840 -0.067 0.000 0.749 183 L CB -0.297 41.664 42.059 -0.164 0.000 0.890 183 L HN 0.140 nan 8.230 nan 0.000 0.431 184 I N -0.293 120.239 120.570 -0.064 0.000 2.163 184 I HA -0.347 3.820 4.170 -0.006 0.000 0.243 184 I C 2.658 178.761 176.117 -0.023 0.000 1.085 184 I CA 1.221 62.501 61.300 -0.033 0.000 1.347 184 I CB -0.590 37.439 38.000 0.048 0.000 1.044 184 I HN 0.308 nan 8.210 nan 0.000 0.408 185 K N 1.196 121.588 120.400 -0.014 0.000 2.127 185 K HA -0.244 4.073 4.320 -0.006 0.000 0.208 185 K C 1.737 178.311 176.600 -0.043 0.000 1.047 185 K CA 1.800 58.074 56.287 -0.022 0.000 0.927 185 K CB -0.237 32.251 32.500 -0.019 0.000 0.716 185 K HN 0.348 nan 8.250 nan 0.000 0.450 186 N N 1.091 119.765 118.700 -0.043 0.000 2.171 186 N HA -0.088 4.649 4.740 -0.006 0.000 0.184 186 N C 1.925 177.394 175.510 -0.070 0.000 1.021 186 N CA 1.401 54.422 53.050 -0.049 0.000 0.854 186 N CB -0.221 38.247 38.487 -0.031 0.000 0.994 186 N HN 0.399 nan 8.380 nan 0.000 0.426 187 I N -1.027 119.495 120.570 -0.079 0.000 2.439 187 I HA -0.100 4.066 4.170 -0.006 0.000 0.251 187 I C 1.936 177.972 176.117 -0.135 0.000 1.139 187 I CA 0.766 62.005 61.300 -0.103 0.000 1.438 187 I CB -0.856 37.077 38.000 -0.112 0.000 1.085 187 I HN -0.174 nan 8.210 nan 0.000 0.427 188 V N 3.605 123.445 119.914 -0.123 0.000 2.237 188 V HA -0.275 3.842 4.120 -0.006 0.000 0.245 188 V C 2.787 178.784 176.094 -0.162 0.000 1.046 188 V CA 2.434 64.655 62.300 -0.132 0.000 1.007 188 V CB -0.681 31.098 31.823 -0.074 0.000 0.638 188 V HN 0.543 nan 8.190 nan 0.000 0.445 189 I N -0.794 119.675 120.570 -0.169 0.000 2.423 189 I HA -0.254 3.913 4.170 -0.006 0.000 0.254 189 I C 2.281 178.174 176.117 -0.374 0.000 1.151 189 I CA 2.395 63.523 61.300 -0.286 0.000 1.421 189 I CB -0.611 37.240 38.000 -0.249 0.000 1.079 189 I HN 0.493 nan 8.210 nan 0.000 0.431 190 E N 1.877 121.948 120.200 -0.215 0.000 2.046 190 E HA -0.158 4.189 4.350 -0.006 0.000 0.190 190 E C 2.375 178.893 176.600 -0.138 0.000 0.982 190 E CA 1.214 57.524 56.400 -0.150 0.000 0.800 190 E CB -0.096 29.556 29.700 -0.079 0.000 0.756 190 E HN 0.577 nan 8.360 nan 0.000 0.449 191 A N 1.338 124.062 122.820 -0.160 0.000 1.958 191 A HA -0.228 4.089 4.320 -0.006 0.000 0.221 191 A C 2.130 179.635 177.584 -0.131 0.000 1.178 191 A CA 1.689 53.627 52.037 -0.164 0.000 0.642 191 A CB -0.739 18.132 19.000 -0.214 0.000 0.816 191 A HN 0.392 nan 8.150 nan 0.000 0.453 192 I N -1.961 118.509 120.570 -0.165 0.000 2.406 192 I HA -0.181 3.986 4.170 -0.006 0.000 0.249 192 I C 2.233 178.341 176.117 -0.015 0.000 1.122 192 I CA 1.286 62.511 61.300 -0.125 0.000 1.431 192 I CB -0.486 37.410 38.000 -0.173 0.000 1.087 192 I HN 0.478 nan 8.210 nan 0.000 0.424 193 H N -0.395 118.653 119.070 -0.036 0.000 2.448 193 H HA -0.045 4.501 4.556 -0.017 0.000 0.292 193 H C 1.988 177.301 175.328 -0.025 0.000 1.035 193 H CA 1.332 57.363 56.048 -0.027 0.000 1.349 193 H CB 0.224 29.973 29.762 -0.022 0.000 1.425 193 H HN 0.297 nan 8.280 nan 0.000 0.539 194 T N -0.805 113.794 114.554 0.076 0.000 3.235 194 T HA 0.151 4.498 4.350 -0.006 0.000 0.251 194 T C 0.423 175.130 174.700 0.012 0.000 1.060 194 T CA -0.265 61.857 62.100 0.037 0.000 0.949 194 T CB -0.646 68.235 68.868 0.022 0.000 1.020 194 T HN -0.105 nan 8.240 nan 0.000 0.564 195 V N 3.153 123.070 119.914 0.005 0.000 2.546 195 V HA 0.604 4.720 4.120 -0.006 0.000 0.284 195 V C 0.525 176.618 176.094 -0.003 0.000 1.050 195 V CA -0.099 62.195 62.300 -0.010 0.000 0.981 195 V CB 1.233 33.041 31.823 -0.027 0.000 0.990 195 V HN 0.841 nan 8.190 nan 0.000 0.474 196 T N 1.322 115.873 114.554 -0.005 0.000 2.894 196 T HA 0.838 5.184 4.350 -0.006 0.000 0.309 196 T C -0.089 174.608 174.700 -0.005 0.000 1.208 196 T CA -0.012 62.086 62.100 -0.003 0.000 1.016 196 T CB 1.660 70.528 68.868 0.001 0.000 1.192 196 T HN 1.776 nan 8.240 nan 0.000 0.491 197 G N 1.662 110.459 108.800 -0.005 0.000 2.548 197 G HA2 0.141 4.098 3.960 -0.006 0.000 0.208 197 G HA3 0.141 4.098 3.960 -0.006 0.000 0.208 197 G C -2.889 172.007 174.900 -0.006 0.000 1.308 197 G CA -0.423 44.675 45.100 -0.004 0.000 0.924 197 G HN 0.943 nan 8.290 nan 0.000 0.540 198 P HA 0.543 nan 4.420 nan 0.000 0.281 198 P C 0.224 177.519 177.300 -0.009 0.000 1.249 198 P CA -0.365 62.732 63.100 -0.004 0.000 0.810 198 P CB 1.256 32.957 31.700 0.002 0.000 1.008 199 V N 1.868 121.774 119.914 -0.012 0.000 2.557 199 V HA 0.186 4.303 4.120 -0.006 0.000 0.301 199 V C 1.582 177.669 176.094 -0.011 0.000 1.026 199 V CA 0.413 62.703 62.300 -0.018 0.000 1.137 199 V CB -0.499 31.313 31.823 -0.019 0.000 0.917 199 V HN 0.832 nan 8.190 nan 0.000 0.484 200 G N 4.227 113.016 108.800 -0.018 0.000 2.606 200 G HA2 0.421 4.378 3.960 -0.006 0.000 0.252 200 G HA3 0.421 4.378 3.960 -0.006 0.000 0.252 200 G C -0.439 174.453 174.900 -0.014 0.000 1.206 200 G CA -0.539 44.553 45.100 -0.013 0.000 0.861 200 G HN 0.770 nan 8.290 nan 0.000 0.561 201 Q N -0.401 119.398 119.800 -0.002 0.000 2.293 201 Q HA 0.402 4.739 4.340 -0.006 0.000 0.261 201 Q C -0.653 175.334 176.000 -0.021 0.000 0.960 201 Q CA -0.925 54.880 55.803 0.004 0.000 0.882 201 Q CB 2.525 31.289 28.738 0.044 0.000 1.275 201 Q HN 0.397 nan 8.270 nan 0.000 0.445 202 L N 3.008 124.184 121.223 -0.078 0.000 2.416 202 L HA 0.102 4.439 4.340 -0.006 0.000 0.272 202 L C -0.513 176.354 176.870 -0.006 0.000 1.161 202 L CA 0.621 55.334 54.840 -0.213 0.000 0.845 202 L CB -0.061 41.733 42.059 -0.443 0.000 1.119 202 L HN 0.742 nan 8.230 nan 0.000 0.464 203 W N 4.725 126.041 121.300 0.028 0.000 6.719 203 W HA -0.293 4.367 4.660 -0.000 0.000 0.406 203 W C -0.250 176.288 176.519 0.032 0.000 1.551 203 W CA 0.280 57.643 57.345 0.030 0.000 1.103 203 W CB -1.688 27.778 29.460 0.009 0.000 2.735 203 W HN 0.532 nan 8.180 nan 0.000 1.586 204 M N 0.000 119.727 119.600 0.211 0.000 2.572 204 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 204 M CA 0.000 55.389 55.300 0.149 0.000 0.988 204 M CB 0.000 32.672 32.600 0.119 0.000 1.302 204 M HN 0.000 nan 8.290 nan 0.000 0.411