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 3cvs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.149 176.300 -0.251 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.407 32.600 -0.322 0.000 1.302 2 Y N 4.015 124.240 120.300 -0.125 0.000 2.326 2 Y HA 0.590 5.142 4.550 0.003 0.000 0.333 2 Y C 0.488 176.350 175.900 -0.063 0.000 1.240 2 Y CA 0.892 58.948 58.100 -0.073 0.000 1.365 2 Y CB 0.820 39.242 38.460 -0.063 0.000 1.289 2 Y HN 0.385 nan 8.280 nan 0.000 0.548 3 T N 1.297 115.956 114.554 0.175 0.000 2.916 3 T HA 0.765 5.117 4.350 0.003 0.000 0.298 3 T C -1.168 173.595 174.700 0.105 0.000 1.031 3 T CA -0.935 61.232 62.100 0.112 0.000 0.993 3 T CB 0.882 69.797 68.868 0.079 0.000 1.045 3 T HN 0.492 nan 8.240 nan 0.000 0.454 4 L N 3.099 124.386 121.223 0.106 0.000 2.386 4 L HA 0.592 4.934 4.340 0.003 0.000 0.271 4 L C -0.256 176.692 176.870 0.129 0.000 0.993 4 L CA -1.131 53.781 54.840 0.120 0.000 0.819 4 L CB 2.158 44.308 42.059 0.152 0.000 1.294 4 L HN 0.911 nan 8.230 nan 0.000 0.414 5 N N 0.428 119.193 118.700 0.108 0.000 2.502 5 N HA 0.680 5.422 4.740 0.003 0.000 0.280 5 N C -1.108 174.529 175.510 0.213 0.000 1.223 5 N CA -0.610 52.478 53.050 0.064 0.000 0.966 5 N CB 1.206 39.698 38.487 0.008 0.000 1.203 5 N HN 0.531 nan 8.380 nan 0.000 0.565 6 W N -1.843 119.520 121.300 0.106 0.000 3.042 6 W HA 0.497 5.158 4.660 0.003 0.000 0.342 6 W C -1.585 174.901 176.519 -0.056 0.000 1.240 6 W CA -1.053 56.339 57.345 0.078 0.000 1.166 6 W CB 0.642 30.208 29.460 0.176 0.000 1.469 6 W HN 0.703 nan 8.180 nan 0.000 0.579 7 Q N 2.694 122.717 119.800 0.372 0.000 2.314 7 Q HA 0.580 4.922 4.340 0.003 0.000 0.259 7 Q C -2.569 173.625 176.000 0.322 0.000 0.951 7 Q CA -1.901 53.988 55.803 0.143 0.000 0.909 7 Q CB 1.699 30.468 28.738 0.052 0.000 1.236 7 Q HN 0.193 nan 8.270 nan 0.000 0.444 8 P HA 0.157 nan 4.420 nan 0.000 0.270 8 P C -2.560 174.803 177.300 0.105 0.000 1.223 8 P CA -0.827 62.442 63.100 0.281 0.000 0.785 8 P CB 0.179 32.005 31.700 0.211 0.000 0.923 9 P HA 0.225 nan 4.420 nan 0.000 0.284 9 P C -1.686 175.626 177.300 0.020 0.000 1.258 9 P CA -0.224 62.942 63.100 0.109 0.000 0.824 9 P CB 0.756 32.480 31.700 0.041 0.000 1.038 10 Y N 0.938 121.176 120.300 -0.104 0.000 2.329 10 Y HA 0.217 4.769 4.550 0.003 0.000 0.328 10 Y C -0.015 175.684 175.900 -0.334 0.000 0.992 10 Y CA -0.744 57.087 58.100 -0.448 0.000 1.151 10 Y CB 1.212 39.020 38.460 -1.087 0.000 1.150 10 Y HN 0.272 nan 8.280 nan 0.000 0.450 11 D N 5.332 125.589 120.400 -0.237 0.000 2.688 11 D HA -0.025 4.617 4.640 0.003 0.000 0.228 11 D C 0.565 176.916 176.300 0.085 0.000 1.116 11 D CA 0.133 54.118 54.000 -0.026 0.000 1.023 11 D CB -0.092 40.662 40.800 -0.077 0.000 1.100 11 D HN 0.792 nan 8.370 nan 0.000 0.487 12 W N 0.963 122.432 121.300 0.282 0.000 2.331 12 W HA -0.249 4.412 4.660 0.002 0.000 0.291 12 W C 2.750 179.354 176.519 0.141 0.000 1.214 12 W CA 1.031 58.484 57.345 0.180 0.000 1.228 12 W CB -0.277 29.166 29.460 -0.027 0.000 1.135 12 W HN 0.251 nan 8.180 nan 0.000 0.537 13 S N -0.555 115.342 115.700 0.328 0.000 2.359 13 S HA -0.306 4.166 4.470 0.003 0.000 0.223 13 S C 1.559 176.289 174.600 0.216 0.000 1.039 13 S CA 1.847 60.191 58.200 0.241 0.000 1.042 13 S CB -0.838 62.485 63.200 0.204 0.000 0.915 13 S HN 0.441 nan 8.310 nan 0.000 0.439 14 W N 1.338 122.654 121.300 0.027 0.000 2.354 14 W HA -0.099 4.563 4.660 0.004 0.000 0.315 14 W C 2.322 178.827 176.519 -0.024 0.000 1.206 14 W CA 1.994 59.317 57.345 -0.036 0.000 1.290 14 W CB -0.775 28.599 29.460 -0.143 0.000 1.152 14 W HN 0.394 nan 8.180 nan 0.000 0.489 15 M N 0.725 120.324 119.600 -0.001 0.000 2.088 15 M HA -0.249 4.233 4.480 0.003 0.000 0.256 15 M C 1.977 178.229 176.300 -0.079 0.000 1.071 15 M CA 2.125 57.311 55.300 -0.190 0.000 1.097 15 M CB -1.225 31.349 32.600 -0.043 0.000 1.315 15 M HN 0.167 nan 8.290 nan 0.000 0.406 16 L N -1.003 120.290 121.223 0.118 0.000 2.093 16 L HA -0.043 4.299 4.340 0.003 0.000 0.208 16 L C 2.513 179.424 176.870 0.069 0.000 1.085 16 L CA 1.113 56.057 54.840 0.173 0.000 0.755 16 L CB -1.574 40.623 42.059 0.230 0.000 0.904 16 L HN 0.549 nan 8.230 nan 0.000 0.435 17 G N -0.119 108.674 108.800 -0.012 0.000 2.421 17 G HA2 -0.326 3.636 3.960 0.003 0.000 0.216 17 G HA3 -0.326 3.636 3.960 0.003 0.000 0.216 17 G C 1.487 176.326 174.900 -0.101 0.000 1.171 17 G CA 0.661 45.733 45.100 -0.046 0.000 0.775 17 G HN 0.281 nan 8.290 nan 0.000 0.543 18 F N 1.482 121.159 119.950 -0.456 0.000 2.065 18 F HA -0.092 4.436 4.527 0.002 0.000 0.298 18 F C 2.489 178.149 175.800 -0.233 0.000 1.112 18 F CA 1.541 59.258 58.000 -0.472 0.000 1.212 18 F CB -0.365 38.080 39.000 -0.925 0.000 0.975 18 F HN 0.056 nan 8.300 nan 0.000 0.476 19 L N -0.137 121.201 121.223 0.192 0.000 2.046 19 L HA -0.181 4.161 4.340 0.003 0.000 0.208 19 L C 2.801 179.739 176.870 0.114 0.000 1.077 19 L CA 1.124 56.078 54.840 0.191 0.000 0.747 19 L CB -1.324 40.846 42.059 0.184 0.000 0.896 19 L HN 0.266 nan 8.230 nan 0.000 0.432 20 A N 0.179 123.046 122.820 0.080 0.000 1.933 20 A HA -0.161 4.161 4.320 0.003 0.000 0.218 20 A C 2.527 180.106 177.584 -0.007 0.000 1.175 20 A CA 1.721 53.788 52.037 0.050 0.000 0.628 20 A CB -0.614 18.406 19.000 0.032 0.000 0.814 20 A HN 0.406 nan 8.150 nan 0.000 0.444 21 A N -0.373 122.404 122.820 -0.072 0.000 1.969 21 A HA -0.080 4.242 4.320 0.003 0.000 0.218 21 A C 2.100 179.618 177.584 -0.110 0.000 1.169 21 A CA 1.339 53.308 52.037 -0.113 0.000 0.635 21 A CB -0.267 18.617 19.000 -0.193 0.000 0.810 21 A HN 0.536 nan 8.150 nan 0.000 0.445 22 R N -0.470 119.962 120.500 -0.113 0.000 2.393 22 R HA 0.384 4.725 4.340 0.003 0.000 0.244 22 R C 0.529 176.850 176.300 0.035 0.000 0.920 22 R CA 0.264 56.328 56.100 -0.060 0.000 1.076 22 R CB 0.090 30.331 30.300 -0.098 0.000 1.119 22 R HN 0.395 nan 8.270 nan 0.000 0.524 23 A N 1.241 124.094 122.820 0.054 0.000 2.540 23 A HA 0.187 4.509 4.320 0.003 0.000 0.239 23 A C 0.251 177.886 177.584 0.084 0.000 1.061 23 A CA 0.019 52.114 52.037 0.097 0.000 0.758 23 A CB 0.404 19.453 19.000 0.082 0.000 0.991 23 A HN 0.039 nan 8.150 nan 0.000 0.502 24 V N 3.350 123.335 119.914 0.118 0.000 2.394 24 V HA 0.211 4.333 4.120 0.003 0.000 0.282 24 V C 0.643 176.784 176.094 0.079 0.000 1.031 24 V CA -0.440 61.927 62.300 0.112 0.000 0.881 24 V CB 1.317 33.252 31.823 0.187 0.000 0.982 24 V HN 0.939 nan 8.190 nan 0.000 0.451 25 S N 3.652 119.375 115.700 0.039 0.000 2.546 25 S HA 0.173 4.645 4.470 0.003 0.000 0.290 25 S C 1.143 175.746 174.600 0.004 0.000 1.290 25 S CA 0.488 58.691 58.200 0.006 0.000 1.069 25 S CB 0.558 63.752 63.200 -0.009 0.000 0.846 25 S HN 1.088 nan 8.310 nan 0.000 0.495 26 S N 0.318 115.995 115.700 -0.037 0.000 2.261 26 S HA -0.172 4.300 4.470 0.003 0.000 0.247 26 S C 1.065 175.706 174.600 0.069 0.000 1.195 26 S CA 1.073 59.243 58.200 -0.050 0.000 1.464 26 S CB -1.237 61.955 63.200 -0.014 0.000 1.835 26 S HN 0.518 nan 8.310 nan 0.000 0.598 27 V N 1.027 121.020 119.914 0.132 0.000 2.521 27 V HA 0.183 4.305 4.120 0.003 0.000 0.239 27 V C 0.866 177.139 176.094 0.298 0.000 1.053 27 V CA 1.295 63.745 62.300 0.248 0.000 1.073 27 V CB 0.081 32.053 31.823 0.248 0.000 0.746 27 V HN 0.544 nan 8.190 nan 0.000 0.476 28 E N -0.770 119.541 120.200 0.185 0.000 2.320 28 E HA 0.620 4.972 4.350 0.003 0.000 0.264 28 E C -1.203 175.423 176.600 0.043 0.000 0.923 28 E CA -0.505 55.957 56.400 0.104 0.000 0.796 28 E CB 2.090 31.824 29.700 0.056 0.000 1.262 28 E HN 0.062 nan 8.360 nan 0.000 0.428 29 T N 0.809 115.335 114.554 -0.046 0.000 3.011 29 T HA 0.326 4.678 4.350 0.003 0.000 0.303 29 T C -1.250 173.366 174.700 -0.141 0.000 0.997 29 T CA -0.623 61.453 62.100 -0.039 0.000 1.007 29 T CB 1.089 70.003 68.868 0.076 0.000 1.017 29 T HN 0.225 nan 8.240 nan 0.000 0.443 30 V N 2.585 122.439 119.914 -0.101 0.000 2.326 30 V HA 0.837 4.959 4.120 0.003 0.000 0.281 30 V C 0.418 176.399 176.094 -0.189 0.000 1.015 30 V CA -0.856 61.390 62.300 -0.089 0.000 0.823 30 V CB 0.829 32.707 31.823 0.092 0.000 1.009 30 V HN 1.046 nan 8.190 nan 0.000 0.436 31 A N 2.855 125.406 122.820 -0.448 0.000 2.298 31 A HA 0.667 4.989 4.320 0.003 0.000 0.302 31 A C 0.673 178.137 177.584 -0.200 0.000 1.177 31 A CA -0.378 51.408 52.037 -0.418 0.000 0.912 31 A CB 0.496 18.989 19.000 -0.844 0.000 1.331 31 A HN 0.677 nan 8.150 nan 0.000 0.504 32 D N -0.462 119.881 120.400 -0.095 0.000 2.323 32 D HA 0.005 4.647 4.640 0.003 0.000 0.209 32 D C 1.679 177.992 176.300 0.021 0.000 0.973 32 D CA 1.667 55.666 54.000 -0.001 0.000 0.874 32 D CB 0.173 40.989 40.800 0.027 0.000 0.930 32 D HN 0.467 nan 8.370 nan 0.000 0.521 33 S N -1.325 114.384 115.700 0.015 0.000 2.559 33 S HA 0.149 4.621 4.470 0.003 0.000 0.226 33 S C 0.267 174.933 174.600 0.110 0.000 1.030 33 S CA -0.587 57.651 58.200 0.063 0.000 0.956 33 S CB 0.115 63.388 63.200 0.122 0.000 0.900 33 S HN 0.318 nan 8.310 nan 0.000 0.510 34 Y N -1.134 119.174 120.300 0.013 0.000 2.638 34 Y HA 0.776 5.327 4.550 0.002 0.000 0.335 34 Y C -1.471 174.522 175.900 0.154 0.000 1.155 34 Y CA -2.230 55.890 58.100 0.033 0.000 1.046 34 Y CB 0.612 39.090 38.460 0.030 0.000 1.303 34 Y HN 0.065 nan 8.280 nan 0.000 0.460 35 Y N 1.647 122.070 120.300 0.205 0.000 2.462 35 Y HA 0.903 5.454 4.550 0.002 0.000 0.346 35 Y C -1.288 174.807 175.900 0.324 0.000 0.976 35 Y CA -0.784 57.445 58.100 0.215 0.000 1.044 35 Y CB 1.940 40.615 38.460 0.358 0.000 1.230 35 Y HN 1.141 nan 8.280 nan 0.000 0.455 36 A N 5.866 128.421 122.820 -0.442 0.000 2.589 36 A HA 0.914 5.236 4.320 0.003 0.000 0.296 36 A C -1.554 175.804 177.584 -0.377 0.000 1.062 36 A CA -0.877 51.031 52.037 -0.215 0.000 0.686 36 A CB 1.817 20.877 19.000 0.100 0.000 1.282 36 A HN 0.993 nan 8.150 nan 0.000 0.404 37 R N -0.460 119.872 120.500 -0.281 0.000 2.728 37 R HA 0.715 5.057 4.340 0.003 0.000 0.274 37 R C -0.435 175.645 176.300 -0.366 0.000 1.030 37 R CA -0.127 55.858 56.100 -0.191 0.000 0.876 37 R CB 0.753 31.030 30.300 -0.039 0.000 1.259 37 R HN 1.187 nan 8.270 nan 0.000 0.468 38 S N 0.626 116.196 115.700 -0.218 0.000 2.603 38 S HA 0.622 5.094 4.470 0.003 0.000 0.268 38 S C -0.228 174.351 174.600 -0.035 0.000 1.317 38 S CA -0.629 57.457 58.200 -0.190 0.000 1.012 38 S CB 1.093 64.319 63.200 0.043 0.000 0.926 38 S HN 0.599 nan 8.310 nan 0.000 0.539 39 L N 0.604 121.818 121.223 -0.015 0.000 2.565 39 L HA 0.748 5.090 4.340 0.003 0.000 0.261 39 L C -1.008 175.905 176.870 0.071 0.000 0.932 39 L CA -0.308 54.557 54.840 0.042 0.000 0.878 39 L CB 1.400 43.470 42.059 0.019 0.000 1.333 39 L HN 1.140 nan 8.230 nan 0.000 0.409 40 A N 4.092 126.972 122.820 0.101 0.000 2.371 40 A HA 0.894 5.216 4.320 0.003 0.000 0.311 40 A C -1.565 176.088 177.584 0.115 0.000 1.068 40 A CA -0.538 51.567 52.037 0.113 0.000 0.744 40 A CB 1.962 21.032 19.000 0.117 0.000 1.239 40 A HN 0.685 nan 8.150 nan 0.000 0.435 41 V N 2.817 122.814 119.914 0.139 0.000 2.445 41 V HA 0.623 4.745 4.120 0.003 0.000 0.283 41 V C 0.945 177.136 176.094 0.163 0.000 1.014 41 V CA 0.419 62.806 62.300 0.145 0.000 0.852 41 V CB 0.156 32.070 31.823 0.152 0.000 1.021 41 V HN 2.222 nan 8.190 nan 0.000 0.435 42 G N 4.710 113.563 108.800 0.089 0.000 2.591 42 G HA2 -0.240 3.722 3.960 0.003 0.000 0.298 42 G HA3 -0.240 3.722 3.960 0.003 0.000 0.298 42 G C 0.494 175.371 174.900 -0.038 0.000 1.195 42 G CA 0.571 45.686 45.100 0.025 0.000 0.989 42 G HN 0.591 nan 8.290 nan 0.000 0.551 43 E N 0.537 120.619 120.200 -0.196 0.000 2.479 43 E HA 0.204 4.556 4.350 0.003 0.000 0.193 43 E C -0.066 176.375 176.600 -0.266 0.000 1.049 43 E CA 0.128 56.386 56.400 -0.237 0.000 0.870 43 E CB 0.153 29.673 29.700 -0.300 0.000 0.944 43 E HN 0.445 nan 8.360 nan 0.000 0.492 44 Y N 0.935 121.258 120.300 0.037 0.000 2.365 44 Y HA 0.315 4.879 4.550 0.024 0.000 0.340 44 Y C 0.799 176.726 175.900 0.046 0.000 1.016 44 Y CA -0.133 57.991 58.100 0.040 0.000 1.196 44 Y CB 0.708 39.188 38.460 0.033 0.000 1.167 44 Y HN -0.294 nan 8.280 nan 0.000 0.509 45 R N 1.216 121.835 120.500 0.198 0.000 2.854 45 R HA 0.863 5.205 4.340 0.003 0.000 0.271 45 R C -0.256 176.122 176.300 0.131 0.000 0.994 45 R CA -0.854 55.331 56.100 0.141 0.000 0.945 45 R CB 2.425 32.795 30.300 0.117 0.000 1.194 45 R HN 0.884 nan 8.270 nan 0.000 0.476 46 G N -0.051 108.795 108.800 0.076 0.000 2.323 46 G HA2 0.293 4.255 3.960 0.003 0.000 0.291 46 G HA3 0.293 4.255 3.960 0.003 0.000 0.291 46 G C -1.899 172.892 174.900 -0.181 0.000 1.278 46 G CA -0.669 44.443 45.100 0.019 0.000 0.860 46 G HN 0.358 nan 8.290 nan 0.000 0.504 47 V N -0.311 119.370 119.914 -0.388 0.000 2.667 47 V HA 0.751 4.873 4.120 0.003 0.000 0.308 47 V C -0.035 175.857 176.094 -0.337 0.000 1.048 47 V CA -0.669 61.275 62.300 -0.593 0.000 0.928 47 V CB 1.655 32.808 31.823 -1.117 0.000 1.004 47 V HN 0.791 nan 8.190 nan 0.000 0.444 48 V N 2.214 121.971 119.914 -0.261 0.000 2.604 48 V HA 0.666 4.788 4.120 0.003 0.000 0.305 48 V C -0.130 175.932 176.094 -0.052 0.000 1.043 48 V CA -0.401 61.844 62.300 -0.091 0.000 0.888 48 V CB 2.034 33.867 31.823 0.017 0.000 0.995 48 V HN 0.931 nan 8.190 nan 0.000 0.429 49 T N 3.078 117.635 114.554 0.005 0.000 2.848 49 T HA 0.763 5.115 4.350 0.003 0.000 0.285 49 T C -0.377 174.396 174.700 0.122 0.000 0.995 49 T CA -0.378 61.763 62.100 0.068 0.000 0.970 49 T CB 1.741 70.608 68.868 -0.002 0.000 0.976 49 T HN 1.037 nan 8.240 nan 0.000 0.441 50 A N 3.605 126.564 122.820 0.231 0.000 2.332 50 A HA 0.800 5.122 4.320 0.003 0.000 0.300 50 A C -0.662 176.985 177.584 0.106 0.000 1.153 50 A CA -0.664 51.473 52.037 0.168 0.000 0.764 50 A CB 0.363 19.526 19.000 0.271 0.000 1.174 50 A HN 0.856 nan 8.150 nan 0.000 0.467 51 I N 4.916 125.522 120.570 0.060 0.000 2.382 51 I HA 0.353 4.525 4.170 0.003 0.000 0.285 51 I C -2.373 173.637 176.117 -0.178 0.000 1.007 51 I CA -2.119 59.183 61.300 0.004 0.000 1.142 51 I CB 2.529 40.584 38.000 0.092 0.000 1.289 51 I HN 0.425 nan 8.210 nan 0.000 0.453 52 P HA 0.177 nan 4.420 nan 0.000 0.292 52 P C -1.227 175.876 177.300 -0.327 0.000 1.287 52 P CA -0.248 62.449 63.100 -0.671 0.000 0.800 52 P CB 1.730 32.220 31.700 -2.017 0.000 0.945 53 D N 3.778 124.104 120.400 -0.123 0.000 2.477 53 D HA 0.140 4.782 4.640 0.003 0.000 0.239 53 D C 1.421 177.731 176.300 0.017 0.000 1.102 53 D CA -0.604 53.349 54.000 -0.079 0.000 0.901 53 D CB 0.084 40.814 40.800 -0.116 0.000 1.026 53 D HN 0.017 nan 8.370 nan 0.000 0.515 54 I N 2.633 123.288 120.570 0.142 0.000 2.118 54 I HA -0.323 3.848 4.170 0.003 0.000 0.241 54 I C 2.375 178.563 176.117 0.119 0.000 1.070 54 I CA 1.399 62.886 61.300 0.312 0.000 1.327 54 I CB -1.527 36.636 38.000 0.271 0.000 1.034 54 I HN 0.506 nan 8.210 nan 0.000 0.405 55 A N 1.110 123.944 122.820 0.024 0.000 1.893 55 A HA -0.282 4.040 4.320 0.003 0.000 0.222 55 A C 2.368 179.847 177.584 -0.174 0.000 1.309 55 A CA 2.496 54.504 52.037 -0.048 0.000 0.681 55 A CB -0.883 18.080 19.000 -0.062 0.000 0.842 55 A HN 0.469 nan 8.150 nan 0.000 0.468 56 R N -1.016 119.321 120.500 -0.271 0.000 2.359 56 R HA 0.101 4.443 4.340 0.003 0.000 0.231 56 R C -0.161 175.635 176.300 -0.841 0.000 0.913 56 R CA 0.504 56.300 56.100 -0.507 0.000 1.075 56 R CB -0.116 29.979 30.300 -0.341 0.000 1.087 56 R HN 0.962 nan 8.270 nan 0.000 0.515 57 H N -1.489 117.291 119.070 -0.484 0.000 2.394 57 H HA -0.198 4.360 4.556 0.003 0.000 0.322 57 H C -0.924 173.382 175.328 -1.703 0.000 1.012 57 H CA 0.953 56.215 56.048 -1.311 0.000 1.084 57 H CB -2.179 26.994 29.762 -0.982 0.000 1.597 57 H HN 0.046 nan 8.280 nan 0.000 0.375 58 T N 0.403 114.343 114.554 -1.023 0.000 2.864 58 T HA 0.584 4.936 4.350 0.003 0.000 0.299 58 T C -1.171 173.490 174.700 -0.065 0.000 1.166 58 T CA -0.893 60.954 62.100 -0.421 0.000 1.007 58 T CB 1.307 70.046 68.868 -0.216 0.000 1.219 58 T HN 0.484 nan 8.240 nan 0.000 0.506 59 L N 3.380 124.671 121.223 0.112 0.000 2.325 59 L HA 0.597 4.939 4.340 0.003 0.000 0.281 59 L C -0.753 176.168 176.870 0.085 0.000 1.004 59 L CA -0.498 54.407 54.840 0.110 0.000 0.823 59 L CB 1.187 43.347 42.059 0.170 0.000 1.236 59 L HN 0.868 nan 8.230 nan 0.000 0.415 60 H N 5.790 124.833 119.070 -0.045 0.000 2.668 60 H HA 0.525 5.083 4.556 0.004 0.000 0.303 60 H C -1.041 174.303 175.328 0.027 0.000 1.074 60 H CA -0.262 55.776 56.048 -0.016 0.000 1.406 60 H CB 0.504 30.235 29.762 -0.052 0.000 1.442 60 H HN 0.486 nan 8.280 nan 0.000 0.482 61 I N 5.375 125.758 120.570 -0.312 0.000 2.410 61 I HA 0.160 4.332 4.170 0.003 0.000 0.286 61 I C -0.208 175.763 176.117 -0.243 0.000 1.009 61 I CA -0.590 60.608 61.300 -0.169 0.000 1.111 61 I CB 0.832 38.853 38.000 0.035 0.000 1.262 61 I HN 0.702 nan 8.210 nan 0.000 0.443 62 N N 7.018 125.592 118.700 -0.211 0.000 2.405 62 N HA 0.662 5.404 4.740 0.003 0.000 0.299 62 N C -1.568 173.935 175.510 -0.011 0.000 1.075 62 N CA -0.405 52.574 53.050 -0.119 0.000 0.884 62 N CB 1.506 39.937 38.487 -0.093 0.000 1.194 62 N HN 0.475 nan 8.380 nan 0.000 0.491 63 L N 1.763 123.011 121.223 0.042 0.000 2.356 63 L HA 0.444 4.786 4.340 0.003 0.000 0.277 63 L C 0.350 177.244 176.870 0.041 0.000 0.996 63 L CA -1.058 53.809 54.840 0.045 0.000 0.822 63 L CB 1.719 43.842 42.059 0.107 0.000 1.256 63 L HN 0.590 nan 8.230 nan 0.000 0.413 64 S N 1.921 117.627 115.700 0.010 0.000 2.560 64 S HA 0.112 4.584 4.470 0.003 0.000 0.276 64 S C 1.416 176.081 174.600 0.109 0.000 1.350 64 S CA 0.359 58.611 58.200 0.087 0.000 1.024 64 S CB 1.251 64.492 63.200 0.068 0.000 0.864 64 S HN 0.739 nan 8.310 nan 0.000 0.536 65 A N 4.010 126.911 122.820 0.136 0.000 1.978 65 A HA 0.039 4.361 4.320 0.003 0.000 0.220 65 A C 2.203 179.848 177.584 0.101 0.000 1.170 65 A CA 1.934 54.032 52.037 0.101 0.000 0.636 65 A CB -1.637 17.417 19.000 0.091 0.000 0.810 65 A HN 1.203 nan 8.150 nan 0.000 0.448 66 G N -0.735 108.146 108.800 0.135 0.000 2.470 66 G HA2 -0.032 3.930 3.960 0.003 0.000 0.220 66 G HA3 -0.032 3.930 3.960 0.003 0.000 0.220 66 G C 1.319 176.305 174.900 0.144 0.000 1.121 66 G CA 0.981 46.175 45.100 0.157 0.000 0.766 66 G HN 0.478 nan 8.290 nan 0.000 0.553 67 L N -0.569 120.702 121.223 0.080 0.000 2.590 67 L HA 0.254 4.596 4.340 0.003 0.000 0.227 67 L C 2.335 179.169 176.870 -0.060 0.000 1.099 67 L CA -0.037 54.815 54.840 0.021 0.000 0.872 67 L CB 0.242 42.318 42.059 0.027 0.000 1.088 67 L HN 0.040 nan 8.230 nan 0.000 0.479 68 E N 1.373 121.563 120.200 -0.016 0.000 2.114 68 E HA -0.206 4.146 4.350 0.003 0.000 0.199 68 E C -0.595 175.941 176.600 -0.107 0.000 1.008 68 E CA 1.829 58.224 56.400 -0.008 0.000 0.810 68 E CB -0.992 28.729 29.700 0.035 0.000 0.739 68 E HN 0.278 nan 8.360 nan 0.000 0.456 69 P HA -0.108 nan 4.420 nan 0.000 0.219 69 P C 0.406 177.461 177.300 -0.408 0.000 1.146 69 P CA 1.382 64.258 63.100 -0.373 0.000 0.808 69 P CB 0.112 31.410 31.700 -0.670 0.000 0.779 70 V N -5.362 114.302 119.914 -0.416 0.000 2.887 70 V HA 0.605 4.727 4.120 0.003 0.000 0.370 70 V C 1.501 177.498 176.094 -0.161 0.000 1.322 70 V CA -0.084 62.064 62.300 -0.253 0.000 1.267 70 V CB -0.604 31.103 31.823 -0.194 0.000 1.344 70 V HN -0.061 nan 8.190 nan 0.000 0.573 71 A N 1.915 124.634 122.820 -0.168 0.000 1.869 71 A HA -0.134 4.188 4.320 0.003 0.000 0.218 71 A C 2.519 179.943 177.584 -0.268 0.000 1.203 71 A CA 2.983 54.884 52.037 -0.228 0.000 0.638 71 A CB -1.079 17.755 19.000 -0.277 0.000 0.831 71 A HN 1.276 nan 8.150 nan 0.000 0.450 72 A N -0.722 121.963 122.820 -0.226 0.000 1.903 72 A HA -0.276 4.046 4.320 0.003 0.000 0.219 72 A C 1.980 179.497 177.584 -0.111 0.000 1.191 72 A CA 2.021 53.955 52.037 -0.172 0.000 0.638 72 A CB -0.710 18.224 19.000 -0.109 0.000 0.823 72 A HN 0.680 nan 8.150 nan 0.000 0.451 73 E N -0.931 119.221 120.200 -0.081 0.000 2.077 73 E HA -0.190 4.162 4.350 0.003 0.000 0.193 73 E C 2.175 178.752 176.600 -0.039 0.000 0.989 73 E CA 1.331 57.706 56.400 -0.041 0.000 0.800 73 E CB -0.371 29.320 29.700 -0.015 0.000 0.746 73 E HN 0.719 nan 8.360 nan 0.000 0.452 74 C N 0.814 120.079 119.300 -0.059 0.000 2.413 74 C HA -0.139 4.323 4.460 0.003 0.000 0.276 74 C C 2.686 177.654 174.990 -0.038 0.000 1.248 74 C CA 0.480 59.474 59.018 -0.040 0.000 1.742 74 C CB -1.062 26.646 27.740 -0.053 0.000 2.017 74 C HN 0.383 nan 8.230 nan 0.000 0.481 75 L N 1.147 122.314 121.223 -0.092 0.000 2.017 75 L HA -0.161 4.181 4.340 0.003 0.000 0.208 75 L C 2.935 179.802 176.870 -0.004 0.000 1.073 75 L CA 1.738 56.538 54.840 -0.066 0.000 0.745 75 L CB -0.929 41.042 42.059 -0.147 0.000 0.894 75 L HN 0.325 nan 8.230 nan 0.000 0.432 76 A N -0.002 122.807 122.820 -0.017 0.000 1.978 76 A HA -0.229 4.093 4.320 0.003 0.000 0.220 76 A C 2.323 179.914 177.584 0.010 0.000 1.170 76 A CA 1.763 53.803 52.037 0.004 0.000 0.636 76 A CB -0.363 18.634 19.000 -0.005 0.000 0.810 76 A HN 0.342 nan 8.150 nan 0.000 0.448 77 K N -1.137 119.266 120.400 0.004 0.000 2.057 77 K HA -0.043 4.278 4.320 0.003 0.000 0.206 77 K C 2.010 178.603 176.600 -0.011 0.000 1.050 77 K CA 1.381 57.665 56.287 -0.006 0.000 0.935 77 K CB -0.222 32.278 32.500 0.000 0.000 0.715 77 K HN 0.340 nan 8.250 nan 0.000 0.439 78 M N 0.849 120.476 119.600 0.044 0.000 2.213 78 M HA -0.114 4.368 4.480 0.003 0.000 0.263 78 M C 2.366 178.769 176.300 0.172 0.000 1.062 78 M CA 1.591 56.962 55.300 0.119 0.000 1.105 78 M CB -1.044 31.710 32.600 0.256 0.000 1.385 78 M HN 0.143 nan 8.290 nan 0.000 0.417 79 S N -0.191 115.592 115.700 0.138 0.000 2.428 79 S HA -0.062 4.410 4.470 0.003 0.000 0.230 79 S C 2.031 176.679 174.600 0.080 0.000 1.014 79 S CA 0.639 58.933 58.200 0.156 0.000 0.957 79 S CB -0.298 62.973 63.200 0.118 0.000 0.784 79 S HN 0.468 nan 8.310 nan 0.000 0.499 80 R N 0.036 120.537 120.500 0.002 0.000 2.100 80 R HA 0.223 4.565 4.340 0.003 0.000 0.220 80 R C 2.316 178.532 176.300 -0.141 0.000 1.091 80 R CA 0.946 57.016 56.100 -0.050 0.000 0.986 80 R CB -0.501 29.765 30.300 -0.056 0.000 0.888 80 R HN 0.422 nan 8.270 nan 0.000 0.444 81 L N -0.072 121.006 121.223 -0.242 0.000 2.093 81 L HA -0.066 4.276 4.340 0.003 0.000 0.208 81 L C 1.123 177.644 176.870 -0.581 0.000 1.085 81 L CA 1.831 56.373 54.840 -0.496 0.000 0.755 81 L CB -0.126 41.472 42.059 -0.767 0.000 0.904 81 L HN -0.010 nan 8.230 nan 0.000 0.435 82 F N -0.340 119.583 119.950 -0.043 0.000 2.727 82 F HA 0.235 4.765 4.527 0.004 0.000 0.302 82 F C 0.775 176.580 175.800 0.009 0.000 1.097 82 F CA -0.297 57.696 58.000 -0.012 0.000 1.330 82 F CB -0.654 38.408 39.000 0.104 0.000 1.084 82 F HN 0.096 nan 8.300 nan 0.000 0.578 83 D N 1.081 121.539 120.400 0.097 0.000 2.697 83 D HA -0.218 4.424 4.640 0.003 0.000 0.235 83 D C 0.720 177.101 176.300 0.134 0.000 1.167 83 D CA 0.396 54.436 54.000 0.065 0.000 0.656 83 D CB -1.009 39.784 40.800 -0.012 0.000 1.025 83 D HN 0.362 nan 8.370 nan 0.000 0.419 84 L N -0.065 121.283 121.223 0.210 0.000 2.552 84 L HA -0.074 4.268 4.340 0.003 0.000 0.227 84 L C 2.421 179.403 176.870 0.187 0.000 1.146 84 L CA 0.826 55.826 54.840 0.265 0.000 0.858 84 L CB -0.386 41.863 42.059 0.316 0.000 0.969 84 L HN 0.263 nan 8.230 nan 0.000 0.451 85 Q N -0.548 119.324 119.800 0.120 0.000 2.398 85 Q HA -0.009 4.333 4.340 0.003 0.000 0.204 85 Q C 1.149 177.174 176.000 0.042 0.000 0.932 85 Q CA 0.153 56.007 55.803 0.084 0.000 0.916 85 Q CB -0.857 27.925 28.738 0.073 0.000 1.024 85 Q HN 0.328 nan 8.270 nan 0.000 0.504 86 C N 2.599 121.909 119.300 0.015 0.000 2.538 86 C HA 0.089 4.551 4.460 0.003 0.000 0.408 86 C C 0.185 175.100 174.990 -0.125 0.000 1.421 86 C CA -0.093 58.870 59.018 -0.092 0.000 1.642 86 C CB -0.906 26.739 27.740 -0.158 0.000 2.553 86 C HN 0.584 nan 8.230 nan 0.000 0.604 87 N N 7.279 125.857 118.700 -0.203 0.000 2.817 87 N HA 0.256 4.998 4.740 0.003 0.000 0.234 87 N C -1.134 174.205 175.510 -0.285 0.000 1.066 87 N CA -1.663 51.280 53.050 -0.179 0.000 0.926 87 N CB 1.291 39.694 38.487 -0.140 0.000 1.176 87 N HN 0.571 nan 8.380 nan 0.000 0.506 88 P HA -0.209 nan 4.420 nan 0.000 0.217 88 P C 0.775 177.920 177.300 -0.259 0.000 1.148 88 P CA 1.339 64.253 63.100 -0.310 0.000 0.834 88 P CB 0.540 32.104 31.700 -0.227 0.000 0.783 89 Q N -0.653 119.037 119.800 -0.183 0.000 2.167 89 Q HA -0.051 4.291 4.340 0.003 0.000 0.202 89 Q C 2.405 178.311 176.000 -0.156 0.000 0.970 89 Q CA 1.031 56.752 55.803 -0.137 0.000 0.855 89 Q CB -0.349 28.338 28.738 -0.086 0.000 0.911 89 Q HN 0.373 nan 8.270 nan 0.000 0.438 90 I N -0.395 120.047 120.570 -0.213 0.000 2.584 90 I HA -0.159 4.013 4.170 0.003 0.000 0.255 90 I C 2.009 177.905 176.117 -0.368 0.000 1.145 90 I CA 0.503 61.674 61.300 -0.215 0.000 1.462 90 I CB 0.041 37.923 38.000 -0.197 0.000 1.102 90 I HN 0.002 nan 8.210 nan 0.000 0.433 91 V N 0.916 120.476 119.914 -0.590 0.000 2.300 91 V HA -0.142 3.980 4.120 0.003 0.000 0.241 91 V C 2.007 177.888 176.094 -0.355 0.000 1.034 91 V CA 1.503 63.360 62.300 -0.738 0.000 1.021 91 V CB -0.739 30.449 31.823 -1.058 0.000 0.662 91 V HN 0.389 nan 8.190 nan 0.000 0.458 92 N N 1.133 119.655 118.700 -0.296 0.000 2.348 92 N HA -0.114 4.628 4.740 0.003 0.000 0.185 92 N C 1.698 177.147 175.510 -0.103 0.000 1.019 92 N CA 1.507 54.452 53.050 -0.175 0.000 0.880 92 N CB -0.329 38.056 38.487 -0.169 0.000 0.965 92 N HN 0.567 nan 8.380 nan 0.000 0.437 93 G N -0.433 108.308 108.800 -0.099 0.000 2.683 93 G HA2 0.133 4.095 3.960 0.003 0.000 0.213 93 G HA3 0.133 4.095 3.960 0.003 0.000 0.213 93 G C 1.309 176.222 174.900 0.022 0.000 1.142 93 G CA 0.595 45.674 45.100 -0.035 0.000 0.793 93 G HN 0.380 nan 8.290 nan 0.000 0.534 94 A N -0.235 122.609 122.820 0.041 0.000 2.267 94 A HA 0.527 4.849 4.320 0.003 0.000 0.213 94 A C 1.910 179.619 177.584 0.208 0.000 1.192 94 A CA 0.075 52.210 52.037 0.164 0.000 0.851 94 A CB 0.055 19.250 19.000 0.327 0.000 0.881 94 A HN 0.294 nan 8.150 nan 0.000 0.494 95 L N -1.917 119.386 121.223 0.133 0.000 2.609 95 L HA 0.296 4.638 4.340 0.003 0.000 0.230 95 L C 1.707 178.660 176.870 0.139 0.000 1.087 95 L CA 0.445 55.389 54.840 0.173 0.000 0.874 95 L CB -0.256 41.842 42.059 0.064 0.000 1.114 95 L HN 0.540 nan 8.230 nan 0.000 0.488 96 G N 2.127 110.969 108.800 0.070 0.000 2.556 96 G HA2 -0.456 3.506 3.960 0.003 0.000 0.283 96 G HA3 -0.456 3.506 3.960 0.003 0.000 0.283 96 G C 0.763 175.675 174.900 0.019 0.000 1.177 96 G CA 0.817 45.950 45.100 0.054 0.000 0.978 96 G HN 0.388 nan 8.290 nan 0.000 0.554 97 R N -0.018 120.513 120.500 0.052 0.000 2.091 97 R HA 0.107 4.449 4.340 0.003 0.000 0.238 97 R C 2.620 178.915 176.300 -0.010 0.000 1.136 97 R CA 2.287 58.406 56.100 0.031 0.000 0.959 97 R CB -1.185 29.161 30.300 0.077 0.000 0.856 97 R HN 0.935 nan 8.270 nan 0.000 0.437 98 L N 0.766 122.009 121.223 0.035 0.000 2.089 98 L HA -0.008 4.334 4.340 0.003 0.000 0.213 98 L C 1.070 177.686 176.870 -0.424 0.000 1.079 98 L CA 2.281 57.079 54.840 -0.070 0.000 0.758 98 L CB -0.898 41.132 42.059 -0.047 0.000 0.891 98 L HN 0.460 nan 8.230 nan 0.000 0.433 99 G N -2.457 106.075 108.800 -0.446 0.000 4.190 99 G HA2 0.528 4.490 3.960 0.003 0.000 0.328 99 G HA3 0.528 4.490 3.960 0.003 0.000 0.328 99 G C 0.297 174.969 174.900 -0.380 0.000 1.364 99 G CA 0.278 44.919 45.100 -0.765 0.000 1.259 99 G HN 0.506 nan 8.290 nan 0.000 0.525 100 A N 0.777 123.411 122.820 -0.310 0.000 1.895 100 A HA 0.627 4.949 4.320 0.003 0.000 0.198 100 A C 2.094 179.599 177.584 -0.132 0.000 1.709 100 A CA 1.200 53.139 52.037 -0.164 0.000 1.194 100 A CB -0.200 18.742 19.000 -0.096 0.000 1.260 100 A HN 0.914 nan 8.150 nan 0.000 0.441 101 A N 0.646 123.382 122.820 -0.140 0.000 2.216 101 A HA 0.154 4.476 4.320 0.003 0.000 0.214 101 A C 1.021 178.553 177.584 -0.086 0.000 1.160 101 A CA 1.155 53.144 52.037 -0.080 0.000 0.725 101 A CB -0.358 18.614 19.000 -0.047 0.000 0.784 101 A HN 0.644 nan 8.150 nan 0.000 0.472 102 R N -2.158 118.259 120.500 -0.139 0.000 3.066 102 R HA 0.140 4.482 4.340 0.003 0.000 0.201 102 R C -2.938 173.279 176.300 -0.138 0.000 1.606 102 R CA -0.741 55.278 56.100 -0.134 0.000 1.062 102 R CB -0.541 29.654 30.300 -0.174 0.000 1.545 102 R HN 0.079 nan 8.270 nan 0.000 0.543 103 P HA -0.011 nan 4.420 nan 0.000 0.242 103 P C 0.876 178.058 177.300 -0.197 0.000 1.197 103 P CA 0.964 63.974 63.100 -0.149 0.000 0.765 103 P CB 0.393 32.017 31.700 -0.127 0.000 0.936 104 G N 0.178 108.848 108.800 -0.216 0.000 2.880 104 G HA2 -0.004 3.957 3.960 0.003 0.000 0.209 104 G HA3 -0.004 3.957 3.960 0.003 0.000 0.209 104 G C 0.623 175.225 174.900 -0.497 0.000 1.157 104 G CA -0.179 44.740 45.100 -0.302 0.000 0.779 104 G HN 0.196 nan 8.290 nan 0.000 0.539 105 L N 1.592 122.528 121.223 -0.477 0.000 2.653 105 L HA 0.123 4.465 4.340 0.003 0.000 0.288 105 L C -0.362 176.145 176.870 -0.604 0.000 1.243 105 L CA 0.939 55.361 54.840 -0.698 0.000 0.906 105 L CB 0.132 41.746 42.059 -0.742 0.000 1.154 105 L HN 0.087 nan 8.230 nan 0.000 0.498 106 R N 4.080 124.287 120.500 -0.489 0.000 2.854 106 R HA 0.435 4.777 4.340 0.003 0.000 0.271 106 R C -1.036 175.221 176.300 -0.071 0.000 0.994 106 R CA -1.185 54.731 56.100 -0.307 0.000 0.945 106 R CB 1.544 31.502 30.300 -0.570 0.000 1.194 106 R HN 0.526 nan 8.270 nan 0.000 0.476 107 L N 3.865 125.059 121.223 -0.048 0.000 2.325 107 L HA 0.372 4.714 4.340 0.003 0.000 0.284 107 L C -2.233 174.480 176.870 -0.262 0.000 1.089 107 L CA -1.702 53.016 54.840 -0.203 0.000 0.836 107 L CB 0.552 42.393 42.059 -0.362 0.000 1.184 107 L HN 0.314 nan 8.230 nan 0.000 0.444 108 P HA 0.218 nan 4.420 nan 0.000 0.269 108 P C 0.191 177.249 177.300 -0.403 0.000 1.252 108 P CA -0.016 62.767 63.100 -0.528 0.000 0.780 108 P CB 0.712 31.753 31.700 -1.099 0.000 0.829 109 G N 2.570 111.163 108.800 -0.344 0.000 2.624 109 G HA2 0.430 4.392 3.960 0.003 0.000 0.217 109 G HA3 0.430 4.392 3.960 0.003 0.000 0.217 109 G C -0.242 174.479 174.900 -0.299 0.000 1.506 109 G CA -0.081 44.837 45.100 -0.303 0.000 1.072 109 G HN 0.658 nan 8.290 nan 0.000 0.568 110 C N -3.949 115.193 119.300 -0.262 0.000 3.323 110 C HA 0.690 5.152 4.460 0.003 0.000 0.324 110 C C 0.930 175.810 174.990 -0.182 0.000 1.428 110 C CA -0.407 58.477 59.018 -0.223 0.000 1.368 110 C CB 1.230 28.845 27.740 -0.208 0.000 1.731 110 C HN 0.538 nan 8.230 nan 0.000 0.455 111 V N 0.827 120.659 119.914 -0.137 0.000 3.565 111 V HA 0.254 4.376 4.120 0.003 0.000 0.260 111 V C 0.000 176.071 176.094 -0.039 0.000 1.231 111 V CA 2.079 64.332 62.300 -0.080 0.000 1.100 111 V CB -0.080 31.722 31.823 -0.036 0.000 0.807 111 V HN 0.994 nan 8.190 nan 0.000 0.454 112 D N -2.120 118.249 120.400 -0.051 0.000 2.931 112 D HA 0.464 5.106 4.640 0.003 0.000 0.215 112 D C 0.506 176.815 176.300 0.016 0.000 1.297 112 D CA 0.274 54.280 54.000 0.009 0.000 0.892 112 D CB 1.787 42.610 40.800 0.038 0.000 1.642 112 D HN -0.010 nan 8.370 nan 0.000 0.560 113 A N 3.071 125.952 122.820 0.103 0.000 1.969 113 A HA -0.037 4.285 4.320 0.003 0.000 0.218 113 A C 1.801 179.541 177.584 0.260 0.000 1.169 113 A CA 1.013 53.162 52.037 0.186 0.000 0.635 113 A CB -0.748 18.435 19.000 0.306 0.000 0.810 113 A HN 0.619 nan 8.150 nan 0.000 0.445 114 F N 0.948 120.956 119.950 0.097 0.000 2.146 114 F HA -0.125 4.407 4.527 0.010 0.000 0.298 114 F C 2.120 177.919 175.800 -0.001 0.000 1.096 114 F CA 2.015 60.049 58.000 0.058 0.000 1.275 114 F CB -0.353 38.687 39.000 0.067 0.000 1.008 114 F HN 0.436 nan 8.300 nan 0.000 0.480 115 E N -0.221 119.844 120.200 -0.224 0.000 2.058 115 E HA -0.343 4.009 4.350 0.003 0.000 0.194 115 E C 2.217 178.509 176.600 -0.513 0.000 0.997 115 E CA 1.503 57.502 56.400 -0.669 0.000 0.801 115 E CB -0.325 28.867 29.700 -0.847 0.000 0.746 115 E HN 0.434 nan 8.360 nan 0.000 0.450 116 Q N 0.084 119.733 119.800 -0.252 0.000 2.170 116 Q HA -0.080 4.262 4.340 0.003 0.000 0.203 116 Q C 1.875 177.870 176.000 -0.009 0.000 0.976 116 Q CA 1.832 57.566 55.803 -0.117 0.000 0.858 116 Q CB -0.705 27.976 28.738 -0.096 0.000 0.907 116 Q HN 0.387 nan 8.270 nan 0.000 0.433 117 G N -0.845 107.913 108.800 -0.071 0.000 2.402 117 G HA2 -0.179 3.783 3.960 0.003 0.000 0.216 117 G HA3 -0.179 3.783 3.960 0.003 0.000 0.216 117 G C 1.407 176.151 174.900 -0.260 0.000 1.162 117 G CA 0.947 45.859 45.100 -0.314 0.000 0.777 117 G HN 0.307 nan 8.290 nan 0.000 0.539 118 V N 0.676 120.388 119.914 -0.336 0.000 2.307 118 V HA -0.150 3.972 4.120 0.003 0.000 0.245 118 V C 2.890 178.993 176.094 0.015 0.000 1.045 118 V CA 1.932 64.135 62.300 -0.162 0.000 1.024 118 V CB -0.505 31.276 31.823 -0.070 0.000 0.651 118 V HN 0.291 nan 8.190 nan 0.000 0.449 119 R N 0.187 120.700 120.500 0.021 0.000 2.096 119 R HA -0.129 4.213 4.340 0.003 0.000 0.235 119 R C 2.416 178.823 176.300 0.179 0.000 1.127 119 R CA 1.444 57.610 56.100 0.111 0.000 0.968 119 R CB -0.571 29.772 30.300 0.071 0.000 0.861 119 R HN 0.550 nan 8.270 nan 0.000 0.440 120 A N 1.046 123.972 122.820 0.176 0.000 1.898 120 A HA -0.127 4.195 4.320 0.003 0.000 0.216 120 A C 2.113 179.869 177.584 0.287 0.000 1.181 120 A CA 1.166 53.387 52.037 0.307 0.000 0.620 120 A CB -0.365 18.771 19.000 0.226 0.000 0.819 120 A HN 0.171 nan 8.150 nan 0.000 0.442 121 I N -0.401 120.260 120.570 0.152 0.000 2.233 121 I HA -0.198 3.974 4.170 0.003 0.000 0.243 121 I C 2.136 178.323 176.117 0.118 0.000 1.093 121 I CA 0.986 62.365 61.300 0.132 0.000 1.380 121 I CB -0.288 37.750 38.000 0.063 0.000 1.067 121 I HN 0.242 nan 8.210 nan 0.000 0.413 122 L N 0.481 121.766 121.223 0.103 0.000 2.362 122 L HA -0.083 4.259 4.340 0.003 0.000 0.219 122 L C 2.319 179.233 176.870 0.074 0.000 1.134 122 L CA 0.968 55.856 54.840 0.079 0.000 0.807 122 L CB -0.822 41.290 42.059 0.088 0.000 0.927 122 L HN 0.325 nan 8.230 nan 0.000 0.447 123 G N -1.085 107.793 108.800 0.129 0.000 2.813 123 G HA2 -0.039 3.923 3.960 0.003 0.000 0.209 123 G HA3 -0.039 3.923 3.960 0.003 0.000 0.209 123 G C 0.625 175.535 174.900 0.016 0.000 1.150 123 G CA -0.341 44.826 45.100 0.112 0.000 0.785 123 G HN 0.323 nan 8.290 nan 0.000 0.535 124 Q N -0.373 119.428 119.800 0.001 0.000 2.300 124 Q HA 0.337 4.679 4.340 0.003 0.000 0.280 124 Q C 0.880 176.734 176.000 -0.243 0.000 1.033 124 Q CA -0.131 55.547 55.803 -0.209 0.000 0.903 124 Q CB 1.231 29.916 28.738 -0.088 0.000 1.195 124 Q HN 0.150 nan 8.270 nan 0.000 0.386 125 L N 1.984 122.981 121.223 -0.378 0.000 3.412 125 L HA -0.356 3.986 4.340 0.003 0.000 0.253 125 L C 0.392 177.122 176.870 -0.233 0.000 4.367 125 L CA 2.279 56.941 54.840 -0.297 0.000 0.793 125 L CB -1.811 40.120 42.059 -0.213 0.000 3.488 125 L HN 0.617 nan 8.230 nan 0.000 0.786 126 V N -0.051 119.765 119.914 -0.164 0.000 3.484 126 V HA 0.423 4.545 4.120 0.003 0.000 0.304 126 V C 1.159 177.176 176.094 -0.128 0.000 1.116 126 V CA -0.087 62.137 62.300 -0.126 0.000 1.187 126 V CB 0.445 32.218 31.823 -0.083 0.000 1.062 126 V HN 1.069 nan 8.190 nan 0.000 0.489 127 S N 0.987 116.624 115.700 -0.105 0.000 2.608 127 S HA 0.254 4.726 4.470 0.003 0.000 0.261 127 S C 0.875 175.418 174.600 -0.094 0.000 1.314 127 S CA 0.055 58.194 58.200 -0.102 0.000 0.992 127 S CB 1.177 64.326 63.200 -0.084 0.000 0.935 127 S HN 0.908 nan 8.310 nan 0.000 0.564 128 V N 1.539 121.387 119.914 -0.111 0.000 2.407 128 V HA -0.158 3.964 4.120 0.003 0.000 0.248 128 V C 2.896 178.941 176.094 -0.081 0.000 1.055 128 V CA 2.336 64.568 62.300 -0.114 0.000 1.049 128 V CB -1.666 30.055 31.823 -0.170 0.000 0.662 128 V HN 1.003 nan 8.190 nan 0.000 0.455 129 A N -0.734 122.041 122.820 -0.074 0.000 1.902 129 A HA -0.253 4.069 4.320 0.003 0.000 0.217 129 A C 2.125 179.686 177.584 -0.039 0.000 1.181 129 A CA 2.343 54.348 52.037 -0.053 0.000 0.623 129 A CB -0.492 18.477 19.000 -0.050 0.000 0.818 129 A HN 0.487 nan 8.150 nan 0.000 0.443 130 M N 0.180 119.755 119.600 -0.043 0.000 2.156 130 M HA 0.140 4.622 4.480 0.003 0.000 0.264 130 M C 2.119 178.408 176.300 -0.019 0.000 1.067 130 M CA 1.483 56.763 55.300 -0.033 0.000 1.131 130 M CB -0.826 31.749 32.600 -0.042 0.000 1.368 130 M HN 0.337 nan 8.290 nan 0.000 0.416 131 A N 0.228 123.035 122.820 -0.021 0.000 1.892 131 A HA -0.045 4.277 4.320 0.003 0.000 0.218 131 A C 2.431 180.031 177.584 0.026 0.000 1.188 131 A CA 2.536 54.577 52.037 0.006 0.000 0.631 131 A CB -1.606 17.401 19.000 0.012 0.000 0.822 131 A HN 0.668 nan 8.150 nan 0.000 0.447 132 A N -0.322 122.507 122.820 0.014 0.000 1.873 132 A HA -0.243 4.079 4.320 0.003 0.000 0.218 132 A C 2.169 179.769 177.584 0.027 0.000 1.193 132 A CA 2.292 54.346 52.037 0.029 0.000 0.629 132 A CB -0.586 18.419 19.000 0.008 0.000 0.826 132 A HN 0.579 nan 8.150 nan 0.000 0.447 133 K N -1.004 119.401 120.400 0.008 0.000 2.063 133 K HA -0.164 4.158 4.320 0.003 0.000 0.208 133 K C 1.921 178.526 176.600 0.008 0.000 1.048 133 K CA 1.591 57.880 56.287 0.003 0.000 0.928 133 K CB -0.295 32.200 32.500 -0.008 0.000 0.713 133 K HN 0.320 nan 8.250 nan 0.000 0.442 134 L N 1.225 122.455 121.223 0.012 0.000 2.046 134 L HA -0.144 4.198 4.340 0.003 0.000 0.208 134 L C 1.954 178.843 176.870 0.030 0.000 1.077 134 L CA 2.016 56.867 54.840 0.017 0.000 0.747 134 L CB -0.893 41.177 42.059 0.018 0.000 0.896 134 L HN 0.201 nan 8.230 nan 0.000 0.432 135 T N -0.251 114.333 114.554 0.051 0.000 2.833 135 T HA -0.119 4.233 4.350 0.003 0.000 0.269 135 T C 1.914 176.628 174.700 0.024 0.000 1.054 135 T CA 1.114 63.258 62.100 0.073 0.000 1.135 135 T CB -0.481 68.479 68.868 0.152 0.000 0.869 135 T HN 0.502 nan 8.240 nan 0.000 0.466 136 A N 1.992 124.826 122.820 0.023 0.000 1.933 136 A HA -0.118 4.204 4.320 0.003 0.000 0.218 136 A C 2.377 179.945 177.584 -0.026 0.000 1.175 136 A CA 1.288 53.326 52.037 0.001 0.000 0.628 136 A CB -0.439 18.565 19.000 0.006 0.000 0.814 136 A HN 0.440 nan 8.150 nan 0.000 0.444 137 R N -0.813 119.675 120.500 -0.019 0.000 2.148 137 R HA -0.005 4.337 4.340 0.003 0.000 0.223 137 R C 1.876 178.154 176.300 -0.038 0.000 1.088 137 R CA 1.147 57.228 56.100 -0.031 0.000 0.985 137 R CB -0.384 29.905 30.300 -0.018 0.000 0.880 137 R HN 0.386 nan 8.270 nan 0.000 0.451 138 V N 0.946 120.852 119.914 -0.013 0.000 2.379 138 V HA -0.179 3.943 4.120 0.003 0.000 0.245 138 V C 2.411 178.486 176.094 -0.031 0.000 1.044 138 V CA 1.885 64.210 62.300 0.041 0.000 1.036 138 V CB -0.547 31.300 31.823 0.040 0.000 0.664 138 V HN 0.373 nan 8.190 nan 0.000 0.453 139 A N -0.380 122.348 122.820 -0.153 0.000 1.877 139 A HA -0.307 4.015 4.320 0.003 0.000 0.216 139 A C 2.175 179.702 177.584 -0.096 0.000 1.186 139 A CA 2.210 54.130 52.037 -0.196 0.000 0.620 139 A CB -0.618 18.266 19.000 -0.192 0.000 0.822 139 A HN 0.510 nan 8.150 nan 0.000 0.443 140 Q N -0.832 118.918 119.800 -0.083 0.000 2.135 140 Q HA -0.147 4.195 4.340 0.003 0.000 0.204 140 Q C 1.798 177.720 176.000 -0.129 0.000 0.981 140 Q CA 1.859 57.614 55.803 -0.080 0.000 0.856 140 Q CB -0.374 28.323 28.738 -0.069 0.000 0.902 140 Q HN 0.583 nan 8.270 nan 0.000 0.425 141 L N -1.448 119.646 121.223 -0.216 0.000 2.249 141 L HA 0.046 4.388 4.340 0.003 0.000 0.207 141 L C 0.816 177.345 176.870 -0.567 0.000 1.090 141 L CA 1.560 56.140 54.840 -0.434 0.000 0.802 141 L CB -0.113 41.562 42.059 -0.641 0.000 0.947 141 L HN 0.234 nan 8.230 nan 0.000 0.453 142 Y N -0.734 119.543 120.300 -0.038 0.000 2.453 142 Y HA 0.501 5.046 4.550 -0.008 0.000 0.247 142 Y C 1.559 177.446 175.900 -0.022 0.000 1.124 142 Y CA -0.432 57.654 58.100 -0.023 0.000 1.243 142 Y CB -0.570 37.881 38.460 -0.015 0.000 1.213 142 Y HN 0.082 nan 8.280 nan 0.000 0.523 143 G N 0.634 109.467 108.800 0.055 0.000 2.667 143 G HA2 0.227 4.189 3.960 0.003 0.000 0.250 143 G HA3 0.227 4.189 3.960 0.003 0.000 0.250 143 G C -0.791 174.144 174.900 0.059 0.000 1.212 143 G CA -0.194 44.931 45.100 0.042 0.000 0.874 143 G HN 0.156 nan 8.290 nan 0.000 0.561 144 E N -0.459 119.787 120.200 0.077 0.000 2.145 144 E HA 0.339 4.691 4.350 0.003 0.000 0.270 144 E C 0.138 176.792 176.600 0.090 0.000 0.906 144 E CA -0.574 55.874 56.400 0.079 0.000 0.761 144 E CB 0.687 30.439 29.700 0.087 0.000 1.116 144 E HN 0.353 nan 8.360 nan 0.000 0.408 145 R N 4.003 124.551 120.500 0.080 0.000 2.390 145 R HA 0.307 4.649 4.340 0.003 0.000 0.291 145 R C -0.261 176.109 176.300 0.118 0.000 1.070 145 R CA -0.546 55.614 56.100 0.100 0.000 1.014 145 R CB 0.595 30.941 30.300 0.076 0.000 1.007 145 R HN 0.572 nan 8.270 nan 0.000 0.466 146 L N 3.819 125.143 121.223 0.168 0.000 2.361 146 L HA 0.028 4.370 4.340 0.003 0.000 0.278 146 L C 0.931 177.897 176.870 0.159 0.000 1.113 146 L CA -0.069 54.888 54.840 0.194 0.000 0.849 146 L CB 0.842 43.084 42.059 0.306 0.000 1.155 146 L HN 0.599 nan 8.230 nan 0.000 0.452 147 D N 1.016 121.478 120.400 0.103 0.000 2.221 147 D HA -0.175 4.466 4.640 0.003 0.000 0.204 147 D C 1.100 177.400 176.300 0.000 0.000 0.982 147 D CA 1.450 55.479 54.000 0.050 0.000 0.857 147 D CB 0.198 41.018 40.800 0.033 0.000 0.934 147 D HN 0.611 nan 8.370 nan 0.000 0.475 148 D N -1.648 118.744 120.400 -0.014 0.000 2.348 148 D HA 0.063 4.705 4.640 0.003 0.000 0.211 148 D C -0.216 175.709 176.300 -0.626 0.000 0.998 148 D CA 0.403 54.225 54.000 -0.295 0.000 0.873 148 D CB 0.305 40.906 40.800 -0.331 0.000 0.925 148 D HN 0.199 nan 8.370 nan 0.000 0.524 149 F N -0.870 119.136 119.950 0.093 0.000 2.794 149 F HA 0.299 4.825 4.527 -0.002 0.000 0.353 149 F C -2.027 173.856 175.800 0.138 0.000 1.371 149 F CA -1.822 56.262 58.000 0.141 0.000 1.173 149 F CB 1.872 41.004 39.000 0.221 0.000 1.693 149 F HN -0.220 nan 8.300 nan 0.000 0.606 150 P HA -0.226 nan 4.420 nan 0.000 0.222 150 P C 1.567 178.932 177.300 0.108 0.000 1.142 150 P CA 1.393 64.565 63.100 0.120 0.000 0.788 150 P CB 0.212 31.947 31.700 0.057 0.000 0.767 151 E N -1.429 118.842 120.200 0.119 0.000 2.158 151 E HA -0.147 4.205 4.350 0.003 0.000 0.191 151 E C 0.093 176.645 176.600 -0.079 0.000 0.982 151 E CA 0.819 57.214 56.400 -0.009 0.000 0.823 151 E CB -0.637 29.022 29.700 -0.068 0.000 0.766 151 E HN 0.244 nan 8.360 nan 0.000 0.468 152 Y N 0.499 120.869 120.300 0.117 0.000 2.320 152 Y HA 0.510 5.061 4.550 0.001 0.000 0.324 152 Y C 0.258 176.209 175.900 0.085 0.000 1.190 152 Y CA -0.698 57.453 58.100 0.085 0.000 1.215 152 Y CB 1.360 39.858 38.460 0.063 0.000 1.221 152 Y HN -0.031 nan 8.280 nan 0.000 0.486 153 I N 2.244 122.976 120.570 0.269 0.000 2.569 153 I HA 0.394 4.566 4.170 0.003 0.000 0.290 153 I C -1.124 175.100 176.117 0.178 0.000 1.088 153 I CA -0.563 60.840 61.300 0.173 0.000 1.047 153 I CB 0.868 38.925 38.000 0.096 0.000 1.237 153 I HN 0.591 nan 8.210 nan 0.000 0.421 154 C N 6.065 125.458 119.300 0.155 0.000 2.644 154 C HA 0.208 4.670 4.460 0.003 0.000 0.417 154 C C 0.326 175.428 174.990 0.186 0.000 1.304 154 C CA -0.305 58.818 59.018 0.175 0.000 2.035 154 C CB -0.165 27.668 27.740 0.155 0.000 2.673 154 C HN 0.602 nan 8.230 nan 0.000 0.602 155 F N 4.175 124.201 119.950 0.126 0.000 2.572 155 F HA 0.238 4.766 4.527 0.000 0.000 0.370 155 F C -1.613 174.288 175.800 0.167 0.000 1.103 155 F CA -1.186 56.897 58.000 0.139 0.000 1.286 155 F CB 0.305 39.384 39.000 0.132 0.000 1.105 155 F HN 0.474 nan 8.300 nan 0.000 0.583 156 P HA -0.010 nan 4.420 nan 0.000 0.263 156 P C -0.686 176.859 177.300 0.408 0.000 1.175 156 P CA 0.135 63.326 63.100 0.151 0.000 0.761 156 P CB 0.313 32.042 31.700 0.049 0.000 0.794 157 T N 1.021 115.723 114.554 0.246 0.000 2.847 157 T HA 0.313 4.665 4.350 0.003 0.000 0.279 157 T C -1.931 172.746 174.700 -0.038 0.000 0.984 157 T CA -1.887 60.296 62.100 0.139 0.000 0.988 157 T CB 0.655 69.551 68.868 0.047 0.000 1.040 157 T HN 0.107 nan 8.240 nan 0.000 0.528 158 P HA -0.125 nan 4.420 nan 0.000 0.217 158 P C 1.950 179.101 177.300 -0.247 0.000 1.150 158 P CA 0.929 63.644 63.100 -0.641 0.000 0.832 158 P CB -0.012 31.191 31.700 -0.828 0.000 0.787 159 Q N -0.161 119.540 119.800 -0.165 0.000 2.112 159 Q HA -0.196 4.146 4.340 0.003 0.000 0.206 159 Q C 2.001 177.966 176.000 -0.059 0.000 0.987 159 Q CA 1.636 57.384 55.803 -0.092 0.000 0.858 159 Q CB -1.028 27.675 28.738 -0.058 0.000 0.905 159 Q HN 0.226 nan 8.270 nan 0.000 0.420 160 R N 0.682 121.161 120.500 -0.034 0.000 2.062 160 R HA 0.148 4.490 4.340 0.003 0.000 0.226 160 R C 2.534 178.758 176.300 -0.127 0.000 1.125 160 R CA 0.781 56.873 56.100 -0.013 0.000 0.966 160 R CB -0.635 29.710 30.300 0.076 0.000 0.861 160 R HN 0.219 nan 8.270 nan 0.000 0.433 161 L N -0.134 121.008 121.223 -0.136 0.000 2.141 161 L HA -0.075 4.267 4.340 0.003 0.000 0.209 161 L C 2.238 179.029 176.870 -0.132 0.000 1.094 161 L CA 1.197 55.912 54.840 -0.209 0.000 0.763 161 L CB -0.515 41.558 42.059 0.024 0.000 0.908 161 L HN 0.242 nan 8.230 nan 0.000 0.437 162 A N -0.124 122.644 122.820 -0.087 0.000 2.015 162 A HA -0.053 4.268 4.320 0.003 0.000 0.219 162 A C 2.302 179.848 177.584 -0.063 0.000 1.163 162 A CA 1.564 53.560 52.037 -0.069 0.000 0.646 162 A CB -0.390 18.559 19.000 -0.084 0.000 0.806 162 A HN 0.395 nan 8.150 nan 0.000 0.448 163 A N -0.883 121.896 122.820 -0.069 0.000 2.267 163 A HA 0.638 4.960 4.320 0.003 0.000 0.213 163 A C 1.291 178.854 177.584 -0.035 0.000 1.192 163 A CA 0.619 52.633 52.037 -0.039 0.000 0.851 163 A CB -0.672 18.318 19.000 -0.017 0.000 0.881 163 A HN 0.918 nan 8.150 nan 0.000 0.494 164 A N 0.621 123.374 122.820 -0.111 0.000 2.520 164 A HA 0.335 4.657 4.320 0.003 0.000 0.235 164 A C -0.032 177.548 177.584 -0.007 0.000 1.065 164 A CA 0.199 52.166 52.037 -0.117 0.000 0.764 164 A CB -0.039 18.686 19.000 -0.458 0.000 1.002 164 A HN 0.345 nan 8.150 nan 0.000 0.502 165 D N 2.058 122.504 120.400 0.077 0.000 2.316 165 D HA 0.341 4.983 4.640 0.003 0.000 0.245 165 D C -1.686 174.655 176.300 0.068 0.000 1.171 165 D CA -1.933 52.108 54.000 0.069 0.000 0.856 165 D CB 1.052 41.902 40.800 0.084 0.000 1.090 165 D HN 0.092 nan 8.370 nan 0.000 0.476 166 P HA -0.216 nan 4.420 nan 0.000 0.217 166 P C 1.088 178.417 177.300 0.048 0.000 1.162 166 P CA 1.408 64.531 63.100 0.039 0.000 0.901 166 P CB 0.263 31.979 31.700 0.028 0.000 0.793 167 Q N -1.173 118.654 119.800 0.044 0.000 2.226 167 Q HA -0.069 4.273 4.340 0.003 0.000 0.204 167 Q C 2.116 178.148 176.000 0.053 0.000 0.975 167 Q CA 1.639 57.466 55.803 0.040 0.000 0.866 167 Q CB -1.172 27.584 28.738 0.030 0.000 0.915 167 Q HN 0.173 nan 8.270 nan 0.000 0.440 168 A N -0.297 122.571 122.820 0.080 0.000 1.873 168 A HA -0.133 4.189 4.320 0.003 0.000 0.215 168 A C 1.973 179.627 177.584 0.117 0.000 1.186 168 A CA 1.122 53.218 52.037 0.099 0.000 0.616 168 A CB -0.635 18.461 19.000 0.160 0.000 0.823 168 A HN 0.383 nan 8.150 nan 0.000 0.442 169 L N -0.606 120.709 121.223 0.153 0.000 2.056 169 L HA -0.179 4.163 4.340 0.003 0.000 0.207 169 L C 2.607 179.525 176.870 0.080 0.000 1.078 169 L CA 1.824 56.752 54.840 0.147 0.000 0.749 169 L CB -0.366 41.767 42.059 0.123 0.000 0.901 169 L HN 0.449 nan 8.230 nan 0.000 0.433 170 K N 0.496 120.931 120.400 0.058 0.000 2.032 170 K HA -0.231 4.091 4.320 0.003 0.000 0.209 170 K C 2.067 178.683 176.600 0.028 0.000 1.048 170 K CA 1.524 57.832 56.287 0.036 0.000 0.927 170 K CB -0.170 32.346 32.500 0.028 0.000 0.712 170 K HN 0.285 nan 8.250 nan 0.000 0.441 171 A N 1.061 123.898 122.820 0.029 0.000 2.131 171 A HA -0.112 4.210 4.320 0.003 0.000 0.220 171 A C 1.866 179.457 177.584 0.011 0.000 1.158 171 A CA 1.144 53.191 52.037 0.016 0.000 0.665 171 A CB -0.513 18.495 19.000 0.013 0.000 0.795 171 A HN 0.360 nan 8.150 nan 0.000 0.460 172 L N -1.460 119.775 121.223 0.021 0.000 2.610 172 L HA 0.163 4.505 4.340 0.003 0.000 0.232 172 L C 1.404 178.279 176.870 0.008 0.000 1.149 172 L CA 0.564 55.412 54.840 0.013 0.000 0.872 172 L CB -0.335 41.741 42.059 0.028 0.000 0.992 172 L HN 0.586 nan 8.230 nan 0.000 0.447 173 G N 1.180 109.985 108.800 0.009 0.000 2.226 173 G HA2 -0.177 3.785 3.960 0.003 0.000 0.176 173 G HA3 -0.177 3.785 3.960 0.003 0.000 0.176 173 G C -0.161 174.741 174.900 0.002 0.000 1.042 173 G CA 0.095 45.195 45.100 0.001 0.000 0.732 173 G HN 0.304 nan 8.290 nan 0.000 0.494 174 M N -1.895 117.710 119.600 0.009 0.000 2.550 174 M HA 0.830 5.312 4.480 0.003 0.000 0.292 174 M C -3.080 173.224 176.300 0.007 0.000 1.221 174 M CA -2.407 52.898 55.300 0.008 0.000 0.873 174 M CB 1.780 34.392 32.600 0.021 0.000 1.727 174 M HN -0.107 nan 8.290 nan 0.000 0.459 175 P HA 0.085 nan 4.420 nan 0.000 0.270 175 P C 0.424 177.730 177.300 0.009 0.000 1.223 175 P CA -0.526 62.574 63.100 -0.000 0.000 0.785 175 P CB 0.572 32.267 31.700 -0.008 0.000 0.923 176 L N 2.370 123.598 121.223 0.008 0.000 2.079 176 L HA -0.201 4.141 4.340 0.003 0.000 0.210 176 L C 1.811 178.690 176.870 0.015 0.000 1.081 176 L CA 2.045 56.893 54.840 0.013 0.000 0.752 176 L CB -0.750 41.316 42.059 0.010 0.000 0.896 176 L HN 0.183 nan 8.230 nan 0.000 0.433 177 K N -0.388 120.018 120.400 0.009 0.000 2.147 177 K HA -0.187 4.135 4.320 0.003 0.000 0.205 177 K C 2.303 178.914 176.600 0.019 0.000 1.049 177 K CA 1.350 57.643 56.287 0.010 0.000 0.936 177 K CB -0.405 32.097 32.500 0.003 0.000 0.722 177 K HN 0.276 nan 8.250 nan 0.000 0.446 178 R N 0.835 121.346 120.500 0.019 0.000 2.073 178 R HA 0.005 4.347 4.340 0.003 0.000 0.229 178 R C 2.115 178.438 176.300 0.038 0.000 1.120 178 R CA 1.400 57.517 56.100 0.028 0.000 0.967 178 R CB -0.455 29.859 30.300 0.022 0.000 0.862 178 R HN 0.167 nan 8.270 nan 0.000 0.436 179 A N 0.654 123.495 122.820 0.035 0.000 1.902 179 A HA -0.185 4.137 4.320 0.003 0.000 0.217 179 A C 1.926 179.534 177.584 0.041 0.000 1.181 179 A CA 1.758 53.819 52.037 0.040 0.000 0.623 179 A CB -0.501 18.523 19.000 0.040 0.000 0.818 179 A HN 0.508 nan 8.150 nan 0.000 0.443 180 E N -0.330 119.893 120.200 0.038 0.000 2.150 180 E HA -0.076 4.276 4.350 0.003 0.000 0.193 180 E C 2.286 178.929 176.600 0.071 0.000 0.985 180 E CA 0.784 57.211 56.400 0.044 0.000 0.814 180 E CB -0.264 29.452 29.700 0.028 0.000 0.752 180 E HN 0.634 nan 8.360 nan 0.000 0.466 181 A N 1.315 124.175 122.820 0.066 0.000 1.902 181 A HA -0.160 4.162 4.320 0.003 0.000 0.217 181 A C 2.190 179.857 177.584 0.138 0.000 1.181 181 A CA 1.002 53.096 52.037 0.096 0.000 0.623 181 A CB -0.611 18.433 19.000 0.072 0.000 0.818 181 A HN 0.118 nan 8.150 nan 0.000 0.443 182 L N -0.569 120.712 121.223 0.096 0.000 2.017 182 L HA -0.203 4.139 4.340 0.003 0.000 0.208 182 L C 2.530 179.478 176.870 0.131 0.000 1.073 182 L CA 1.494 56.392 54.840 0.098 0.000 0.745 182 L CB -0.677 41.418 42.059 0.060 0.000 0.894 182 L HN 0.366 nan 8.230 nan 0.000 0.432 183 I N -0.703 119.920 120.570 0.089 0.000 2.208 183 I HA -0.362 3.810 4.170 0.003 0.000 0.245 183 I C 2.627 178.793 176.117 0.082 0.000 1.097 183 I CA 1.636 62.973 61.300 0.062 0.000 1.363 183 I CB -0.444 37.575 38.000 0.031 0.000 1.051 183 I HN 0.340 nan 8.210 nan 0.000 0.413 184 H N 0.860 119.949 119.070 0.032 0.000 2.326 184 H HA -0.186 4.374 4.556 0.005 0.000 0.301 184 H C 2.031 177.397 175.328 0.062 0.000 1.081 184 H CA 1.627 57.677 56.048 0.004 0.000 1.334 184 H CB -0.047 29.699 29.762 -0.027 0.000 1.385 184 H HN 0.174 nan 8.280 nan 0.000 0.504 185 L N 0.474 121.844 121.223 0.245 0.000 2.042 185 L HA -0.120 4.221 4.340 0.003 0.000 0.210 185 L C 2.461 179.517 176.870 0.309 0.000 1.076 185 L CA 1.968 56.990 54.840 0.304 0.000 0.749 185 L CB -1.072 41.139 42.059 0.253 0.000 0.893 185 L HN 0.426 nan 8.230 nan 0.000 0.432 186 A N -0.487 122.524 122.820 0.318 0.000 1.902 186 A HA -0.269 4.053 4.320 0.003 0.000 0.217 186 A C 2.109 179.644 177.584 -0.081 0.000 1.181 186 A CA 2.170 54.292 52.037 0.142 0.000 0.623 186 A CB -1.033 18.026 19.000 0.099 0.000 0.818 186 A HN 0.651 nan 8.150 nan 0.000 0.443 187 N N 0.002 118.640 118.700 -0.102 0.000 2.166 187 N HA -0.064 4.678 4.740 0.003 0.000 0.186 187 N C 1.860 177.266 175.510 -0.174 0.000 1.019 187 N CA 1.343 54.296 53.050 -0.162 0.000 0.856 187 N CB -0.265 38.098 38.487 -0.205 0.000 0.993 187 N HN 0.503 nan 8.380 nan 0.000 0.426 188 A N 0.823 123.523 122.820 -0.200 0.000 1.902 188 A HA -0.004 4.318 4.320 0.003 0.000 0.217 188 A C 2.286 179.876 177.584 0.009 0.000 1.181 188 A CA 1.697 53.676 52.037 -0.097 0.000 0.623 188 A CB -0.992 18.034 19.000 0.045 0.000 0.818 188 A HN 0.336 nan 8.150 nan 0.000 0.443 189 A N -0.299 122.533 122.820 0.020 0.000 1.933 189 A HA -0.048 4.274 4.320 0.003 0.000 0.218 189 A C 2.168 179.701 177.584 -0.085 0.000 1.175 189 A CA 1.497 53.524 52.037 -0.017 0.000 0.628 189 A CB -0.582 18.322 19.000 -0.160 0.000 0.814 189 A HN 0.479 nan 8.150 nan 0.000 0.444 190 L N -1.048 120.098 121.223 -0.128 0.000 2.056 190 L HA -0.168 4.174 4.340 0.003 0.000 0.207 190 L C 2.601 179.433 176.870 -0.064 0.000 1.078 190 L CA 1.781 56.556 54.840 -0.108 0.000 0.749 190 L CB -0.402 41.588 42.059 -0.115 0.000 0.901 190 L HN 0.578 nan 8.230 nan 0.000 0.433 191 E N -0.069 120.097 120.200 -0.056 0.000 2.358 191 E HA -0.086 4.266 4.350 0.003 0.000 0.195 191 E C 1.310 177.906 176.600 -0.006 0.000 1.010 191 E CA 0.623 57.002 56.400 -0.036 0.000 0.856 191 E CB 0.169 29.840 29.700 -0.049 0.000 0.795 191 E HN 0.480 nan 8.360 nan 0.000 0.504 192 G N -0.016 108.790 108.800 0.011 0.000 2.141 192 G HA2 -0.238 3.724 3.960 0.003 0.000 0.231 192 G HA3 -0.238 3.724 3.960 0.003 0.000 0.231 192 G C 0.833 175.776 174.900 0.073 0.000 0.984 192 G CA 0.593 45.716 45.100 0.038 0.000 0.660 192 G HN 0.324 nan 8.290 nan 0.000 0.525 193 T N -0.283 114.327 114.554 0.093 0.000 3.129 193 T HA 0.277 4.629 4.350 0.003 0.000 0.251 193 T C 0.676 175.535 174.700 0.264 0.000 1.117 193 T CA 0.832 63.027 62.100 0.159 0.000 1.034 193 T CB 0.059 69.008 68.868 0.134 0.000 0.968 193 T HN 0.432 nan 8.240 nan 0.000 0.526 194 L N 3.140 124.508 121.223 0.241 0.000 2.264 194 L HA 0.457 4.799 4.340 0.003 0.000 0.287 194 L C -2.697 174.357 176.870 0.306 0.000 1.039 194 L CA -2.617 52.391 54.840 0.279 0.000 0.829 194 L CB 0.823 43.038 42.059 0.259 0.000 1.211 194 L HN -0.242 nan 8.230 nan 0.000 0.427 195 P HA 0.041 nan 4.420 nan 0.000 0.257 195 P C 0.256 177.863 177.300 0.512 0.000 1.189 195 P CA 0.356 63.650 63.100 0.324 0.000 0.780 195 P CB 0.331 32.159 31.700 0.213 0.000 0.772 196 M N 1.025 120.794 119.600 0.281 0.000 2.495 196 M HA 0.095 4.577 4.480 0.003 0.000 0.237 196 M C 0.765 177.185 176.300 0.201 0.000 1.131 196 M CA 0.717 56.185 55.300 0.281 0.000 1.032 196 M CB -0.448 32.258 32.600 0.178 0.000 1.513 196 M HN 0.251 nan 8.290 nan 0.000 0.488 197 T N -0.088 114.505 114.554 0.065 0.000 2.900 197 T HA 0.489 4.841 4.350 0.003 0.000 0.303 197 T C -0.777 173.688 174.700 -0.392 0.000 1.142 197 T CA -0.667 61.398 62.100 -0.059 0.000 1.007 197 T CB 1.822 70.656 68.868 -0.057 0.000 1.156 197 T HN 0.154 nan 8.240 nan 0.000 0.490 198 I N 6.004 126.349 120.570 -0.375 0.000 2.828 198 I HA 0.209 4.381 4.170 0.003 0.000 0.292 198 I C -1.717 174.069 176.117 -0.553 0.000 1.206 198 I CA -1.017 59.930 61.300 -0.587 0.000 1.420 198 I CB 0.778 38.644 38.000 -0.223 0.000 1.368 198 I HN 0.498 nan 8.210 nan 0.000 0.556 199 P HA 0.209 nan 4.420 nan 0.000 0.282 199 P C 0.453 177.573 177.300 -0.300 0.000 1.259 199 P CA -0.476 62.346 63.100 -0.464 0.000 0.826 199 P CB 1.262 32.648 31.700 -0.524 0.000 1.064 200 G N 0.690 109.374 108.800 -0.194 0.000 2.440 200 G HA2 -0.183 3.779 3.960 0.003 0.000 0.218 200 G HA3 -0.183 3.779 3.960 0.003 0.000 0.218 200 G C 0.470 175.299 174.900 -0.119 0.000 1.154 200 G CA 0.713 45.733 45.100 -0.133 0.000 0.767 200 G HN 0.595 nan 8.290 nan 0.000 0.552 201 D N 0.357 120.684 120.400 -0.121 0.000 2.479 201 D HA 0.331 4.973 4.640 0.003 0.000 0.247 201 D C 1.556 177.805 176.300 -0.085 0.000 1.119 201 D CA -0.419 53.531 54.000 -0.083 0.000 0.922 201 D CB 1.369 42.137 40.800 -0.054 0.000 1.014 201 D HN -0.023 nan 8.370 nan 0.000 0.510 202 V N 3.073 122.942 119.914 -0.076 0.000 2.392 202 V HA -0.233 3.889 4.120 0.003 0.000 0.249 202 V C 2.336 178.478 176.094 0.080 0.000 1.059 202 V CA 1.607 63.906 62.300 -0.002 0.000 1.051 202 V CB -0.329 31.521 31.823 0.045 0.000 0.658 202 V HN 0.450 nan 8.190 nan 0.000 0.455 203 E N 0.047 120.269 120.200 0.037 0.000 2.017 203 E HA -0.228 4.124 4.350 0.003 0.000 0.193 203 E C 2.340 178.973 176.600 0.055 0.000 0.997 203 E CA 1.453 57.880 56.400 0.046 0.000 0.804 203 E CB -0.368 29.344 29.700 0.020 0.000 0.757 203 E HN 0.424 nan 8.360 nan 0.000 0.448 204 Q N -0.017 119.802 119.800 0.033 0.000 2.061 204 Q HA -0.127 4.215 4.340 0.003 0.000 0.204 204 Q C 2.110 178.149 176.000 0.065 0.000 0.984 204 Q CA 1.778 57.604 55.803 0.038 0.000 0.846 204 Q CB -0.656 28.091 28.738 0.015 0.000 0.902 204 Q HN 0.358 nan 8.270 nan 0.000 0.421 205 A N 0.592 123.447 122.820 0.059 0.000 1.892 205 A HA -0.220 4.102 4.320 0.003 0.000 0.218 205 A C 2.235 179.964 177.584 0.242 0.000 1.188 205 A CA 2.046 54.152 52.037 0.115 0.000 0.631 205 A CB -0.627 18.353 19.000 -0.033 0.000 0.822 205 A HN 0.436 nan 8.150 nan 0.000 0.447 206 M N -1.130 118.625 119.600 0.258 0.000 2.117 206 M HA -0.156 4.326 4.480 0.003 0.000 0.262 206 M C 2.314 178.673 176.300 0.099 0.000 1.065 206 M CA 1.909 57.323 55.300 0.190 0.000 1.114 206 M CB -0.367 32.320 32.600 0.145 0.000 1.361 206 M HN 0.457 nan 8.290 nan 0.000 0.408 207 K N -0.015 120.440 120.400 0.092 0.000 2.063 207 K HA -0.156 4.166 4.320 0.003 0.000 0.208 207 K C 1.727 178.381 176.600 0.089 0.000 1.048 207 K CA 1.818 58.151 56.287 0.076 0.000 0.928 207 K CB -0.041 32.498 32.500 0.066 0.000 0.713 207 K HN 0.279 nan 8.250 nan 0.000 0.442 208 T N 1.836 116.453 114.554 0.105 0.000 2.821 208 T HA -0.085 4.267 4.350 0.003 0.000 0.267 208 T C 1.750 176.535 174.700 0.140 0.000 1.046 208 T CA 0.805 62.993 62.100 0.148 0.000 1.139 208 T CB -0.049 68.915 68.868 0.161 0.000 0.871 208 T HN 0.173 nan 8.240 nan 0.000 0.454 209 L N 0.816 122.024 121.223 -0.025 0.000 2.079 209 L HA -0.156 4.186 4.340 0.003 0.000 0.210 209 L C 2.727 179.499 176.870 -0.162 0.000 1.081 209 L CA 1.471 56.083 54.840 -0.381 0.000 0.752 209 L CB -0.465 41.412 42.059 -0.302 0.000 0.896 209 L HN 0.365 nan 8.230 nan 0.000 0.433 210 Q N -1.036 118.770 119.800 0.010 0.000 2.437 210 Q HA -0.161 4.181 4.340 0.003 0.000 0.210 210 Q C 1.851 177.932 176.000 0.135 0.000 0.972 210 Q CA 1.679 57.522 55.803 0.067 0.000 0.903 210 Q CB -0.016 28.760 28.738 0.063 0.000 0.967 210 Q HN 0.608 nan 8.270 nan 0.000 0.486 211 T N -2.434 112.252 114.554 0.219 0.000 3.113 211 T HA 0.025 4.377 4.350 0.003 0.000 0.256 211 T C 0.255 175.096 174.700 0.236 0.000 1.131 211 T CA -0.167 62.056 62.100 0.205 0.000 1.074 211 T CB -0.060 68.926 68.868 0.197 0.000 0.944 211 T HN -0.104 nan 8.240 nan 0.000 0.516 212 F N 4.001 123.935 119.950 -0.027 0.000 2.456 212 F HA 0.381 4.909 4.527 0.001 0.000 0.358 212 F C -1.899 173.792 175.800 -0.182 0.000 1.095 212 F CA -3.276 54.651 58.000 -0.123 0.000 1.216 212 F CB 0.392 39.401 39.000 0.015 0.000 1.125 212 F HN 0.008 nan 8.300 nan 0.000 0.549 213 P HA 0.139 nan 4.420 nan 0.000 0.268 213 P C 0.686 177.976 177.300 -0.017 0.000 1.204 213 P CA 0.682 63.708 63.100 -0.124 0.000 0.768 213 P CB 0.958 32.531 31.700 -0.211 0.000 0.842 214 G N 2.736 111.545 108.800 0.016 0.000 2.225 214 G HA2 -0.232 3.730 3.960 0.003 0.000 0.254 214 G HA3 -0.232 3.730 3.960 0.003 0.000 0.254 214 G C 0.063 175.004 174.900 0.068 0.000 0.988 214 G CA -0.162 44.963 45.100 0.042 0.000 0.625 214 G HN 0.532 nan 8.290 nan 0.000 0.527 215 I N 1.951 122.570 120.570 0.081 0.000 2.328 215 I HA 0.573 4.745 4.170 0.003 0.000 0.287 215 I C 1.114 177.278 176.117 0.080 0.000 1.012 215 I CA -0.225 61.120 61.300 0.075 0.000 1.195 215 I CB 1.337 39.351 38.000 0.023 0.000 1.350 215 I HN 0.171 nan 8.210 nan 0.000 0.464 216 G N 4.468 113.333 108.800 0.109 0.000 2.671 216 G HA2 0.281 4.242 3.960 0.003 0.000 0.275 216 G HA3 0.281 4.242 3.960 0.003 0.000 0.275 216 G C 0.678 175.652 174.900 0.124 0.000 1.368 216 G CA -0.487 44.680 45.100 0.112 0.000 1.044 216 G HN 0.648 nan 8.290 nan 0.000 0.543 217 R N -1.566 119.012 120.500 0.130 0.000 2.081 217 R HA -0.100 4.242 4.340 0.003 0.000 0.235 217 R C 2.130 178.516 176.300 0.144 0.000 1.131 217 R CA 1.710 57.880 56.100 0.116 0.000 0.960 217 R CB -0.349 30.017 30.300 0.109 0.000 0.856 217 R HN 0.643 nan 8.270 nan 0.000 0.436 218 W N 1.135 122.454 121.300 0.032 0.000 2.332 218 W HA -0.177 4.484 4.660 0.002 0.000 0.321 218 W C 1.970 178.532 176.519 0.071 0.000 1.219 218 W CA 2.409 59.779 57.345 0.041 0.000 1.277 218 W CB -0.671 28.806 29.460 0.028 0.000 1.161 218 W HN -0.014 nan 8.180 nan 0.000 0.476 219 T N 0.817 115.569 114.554 0.331 0.000 2.699 219 T HA -0.265 4.087 4.350 0.003 0.000 0.268 219 T C 1.880 176.549 174.700 -0.050 0.000 1.036 219 T CA 2.134 64.311 62.100 0.129 0.000 1.147 219 T CB -1.030 67.975 68.868 0.229 0.000 0.862 219 T HN 0.311 nan 8.240 nan 0.000 0.446 220 A N 2.011 124.810 122.820 -0.034 0.000 1.858 220 A HA -0.166 4.156 4.320 0.003 0.000 0.216 220 A C 2.181 179.689 177.584 -0.126 0.000 1.190 220 A CA 1.927 53.921 52.037 -0.072 0.000 0.617 220 A CB -0.937 18.043 19.000 -0.034 0.000 0.827 220 A HN 0.629 nan 8.150 nan 0.000 0.443 221 N N -1.850 116.766 118.700 -0.141 0.000 2.043 221 N HA -0.226 4.516 4.740 0.003 0.000 0.193 221 N C 1.819 177.159 175.510 -0.282 0.000 1.037 221 N CA 1.717 54.655 53.050 -0.186 0.000 0.851 221 N CB -0.360 38.023 38.487 -0.173 0.000 1.027 221 N HN 0.568 nan 8.380 nan 0.000 0.422 222 Y N 0.834 120.797 120.300 -0.561 0.000 2.256 222 Y HA -0.217 4.335 4.550 0.003 0.000 0.288 222 Y C 2.051 177.708 175.900 -0.404 0.000 1.155 222 Y CA 1.161 58.915 58.100 -0.577 0.000 1.203 222 Y CB -0.425 37.444 38.460 -0.984 0.000 0.980 222 Y HN 0.074 nan 8.280 nan 0.000 0.530 223 F N 0.224 119.865 119.950 -0.515 0.000 2.146 223 F HA -0.065 4.464 4.527 0.002 0.000 0.298 223 F C 2.313 177.635 175.800 -0.796 0.000 1.096 223 F CA 1.396 59.019 58.000 -0.629 0.000 1.275 223 F CB -0.993 37.657 39.000 -0.584 0.000 1.008 223 F HN 0.030 nan 8.300 nan 0.000 0.480 224 A N 0.782 123.064 122.820 -0.896 0.000 1.883 224 A HA -0.183 4.139 4.320 0.003 0.000 0.217 224 A C 2.318 179.578 177.584 -0.540 0.000 1.186 224 A CA 1.823 53.359 52.037 -0.834 0.000 0.624 224 A CB -1.372 17.480 19.000 -0.246 0.000 0.822 224 A HN 0.571 nan 8.150 nan 0.000 0.444 225 L N -1.117 119.822 121.223 -0.474 0.000 1.989 225 L HA -0.198 4.144 4.340 0.003 0.000 0.211 225 L C 2.725 179.310 176.870 -0.474 0.000 1.071 225 L CA 1.713 56.307 54.840 -0.410 0.000 0.749 225 L CB -0.229 41.599 42.059 -0.385 0.000 0.890 225 L HN 0.263 nan 8.230 nan 0.000 0.431 226 R N -0.558 119.558 120.500 -0.640 0.000 2.080 226 R HA 0.028 4.370 4.340 0.003 0.000 0.222 226 R C 2.112 178.076 176.300 -0.560 0.000 1.107 226 R CA 1.152 56.901 56.100 -0.585 0.000 0.980 226 R CB -0.803 29.075 30.300 -0.703 0.000 0.879 226 R HN 0.542 nan 8.270 nan 0.000 0.439 227 G N -0.736 107.553 108.800 -0.853 0.000 2.430 227 G HA2 -0.156 3.806 3.960 0.003 0.000 0.216 227 G HA3 -0.156 3.806 3.960 0.003 0.000 0.216 227 G C 0.741 175.306 174.900 -0.558 0.000 1.146 227 G CA 0.090 44.648 45.100 -0.903 0.000 0.793 227 G HN 0.277 nan 8.290 nan 0.000 0.537 228 W N -0.524 120.431 121.300 -0.575 0.000 2.998 228 W HA 0.332 4.992 4.660 0.001 0.000 0.336 228 W C 0.689 177.044 176.519 -0.274 0.000 1.112 228 W CA -0.491 56.640 57.345 -0.357 0.000 1.682 228 W CB -0.146 29.123 29.460 -0.319 0.000 1.065 228 W HN 0.243 nan 8.180 nan 0.000 0.570 229 Q N -0.455 119.265 119.800 -0.133 0.000 2.468 229 Q HA -0.165 4.177 4.340 0.003 0.000 0.289 229 Q C 0.271 176.211 176.000 -0.099 0.000 1.299 229 Q CA 0.999 56.707 55.803 -0.159 0.000 0.838 229 Q CB -2.162 26.501 28.738 -0.124 0.000 1.195 229 Q HN 0.152 nan 8.270 nan 0.000 0.456 230 A N 0.629 123.411 122.820 -0.065 0.000 2.491 230 A HA 0.211 4.533 4.320 0.003 0.000 0.261 230 A C 0.992 178.520 177.584 -0.094 0.000 1.101 230 A CA -0.139 51.883 52.037 -0.024 0.000 0.772 230 A CB 0.429 19.460 19.000 0.051 0.000 1.043 230 A HN 0.178 nan 8.150 nan 0.000 0.501 231 K N 1.453 121.825 120.400 -0.047 0.000 2.486 231 K HA -0.032 4.290 4.320 0.003 0.000 0.194 231 K C -0.071 176.529 176.600 -0.001 0.000 1.033 231 K CA 0.809 57.077 56.287 -0.032 0.000 1.004 231 K CB 0.126 32.800 32.500 0.290 0.000 0.798 231 K HN 0.762 nan 8.250 nan 0.000 0.495 232 D N 0.842 121.217 120.400 -0.041 0.000 2.980 232 D HA 0.055 4.697 4.640 0.003 0.000 0.333 232 D C -1.027 175.272 176.300 -0.001 0.000 1.356 232 D CA -0.395 53.588 54.000 -0.029 0.000 0.847 232 D CB 0.264 40.995 40.800 -0.114 0.000 1.122 232 D HN -0.126 nan 8.370 nan 0.000 0.475 233 V N -1.642 118.265 119.914 -0.012 0.000 2.680 233 V HA 0.715 4.836 4.120 0.003 0.000 0.309 233 V C -0.701 175.415 176.094 0.037 0.000 1.052 233 V CA -0.980 61.324 62.300 0.006 0.000 0.908 233 V CB 1.535 33.326 31.823 -0.053 0.000 1.001 233 V HN -0.003 nan 8.190 nan 0.000 0.431 234 F N 3.607 123.501 119.950 -0.094 0.000 2.541 234 F HA 0.818 5.347 4.527 0.004 0.000 0.331 234 F C -0.350 175.367 175.800 -0.139 0.000 1.057 234 F CA -1.290 56.639 58.000 -0.118 0.000 0.975 234 F CB 2.195 41.173 39.000 -0.037 0.000 1.246 234 F HN 0.456 nan 8.300 nan 0.000 0.484 235 L N 6.145 126.976 121.223 -0.652 0.000 2.599 235 L HA 0.367 4.709 4.340 0.003 0.000 0.241 235 L C -1.733 175.033 176.870 -0.174 0.000 1.207 235 L CA -1.602 53.024 54.840 -0.356 0.000 0.987 235 L CB 0.547 42.350 42.059 -0.426 0.000 1.318 235 L HN 0.344 nan 8.230 nan 0.000 0.458 236 P HA -0.108 nan 4.420 nan 0.000 0.228 236 P C 0.186 177.554 177.300 0.114 0.000 1.151 236 P CA 1.080 64.263 63.100 0.139 0.000 0.770 236 P CB 0.545 32.340 31.700 0.159 0.000 0.786 237 D N -0.531 119.970 120.400 0.169 0.000 2.360 237 D HA 0.007 4.649 4.640 0.003 0.000 0.210 237 D C 0.332 176.810 176.300 0.296 0.000 1.047 237 D CA 0.142 54.276 54.000 0.223 0.000 0.854 237 D CB -0.186 40.776 40.800 0.270 0.000 0.936 237 D HN 0.207 nan 8.370 nan 0.000 0.514 238 D N 0.007 120.622 120.400 0.359 0.000 2.493 238 D HA -0.152 4.490 4.640 0.003 0.000 0.240 238 D C 1.139 177.623 176.300 0.307 0.000 1.142 238 D CA 0.027 54.293 54.000 0.444 0.000 0.872 238 D CB 0.699 41.760 40.800 0.436 0.000 1.173 238 D HN -0.097 nan 8.370 nan 0.000 0.467 239 Y N 4.225 124.592 120.300 0.112 0.000 2.070 239 Y HA -0.203 4.349 4.550 0.003 0.000 0.280 239 Y C 1.759 177.733 175.900 0.124 0.000 1.148 239 Y CA 1.638 59.773 58.100 0.058 0.000 1.125 239 Y CB -0.674 37.763 38.460 -0.038 0.000 0.975 239 Y HN 0.564 nan 8.280 nan 0.000 0.492 240 L N 0.145 121.401 121.223 0.055 0.000 2.079 240 L HA -0.213 4.129 4.340 0.003 0.000 0.210 240 L C 2.108 179.056 176.870 0.131 0.000 1.081 240 L CA 1.608 56.439 54.840 -0.015 0.000 0.752 240 L CB -1.034 41.056 42.059 0.052 0.000 0.896 240 L HN 0.322 nan 8.230 nan 0.000 0.433 241 I N -0.258 120.476 120.570 0.273 0.000 2.252 241 I HA -0.263 3.909 4.170 0.003 0.000 0.245 241 I C 2.414 178.743 176.117 0.352 0.000 1.102 241 I CA 1.227 62.718 61.300 0.318 0.000 1.385 241 I CB -1.110 36.979 38.000 0.149 0.000 1.064 241 I HN 0.371 nan 8.210 nan 0.000 0.414 242 K N 0.450 120.957 120.400 0.179 0.000 2.152 242 K HA -0.206 4.116 4.320 0.003 0.000 0.206 242 K C 1.962 178.643 176.600 0.134 0.000 1.048 242 K CA 1.265 57.642 56.287 0.150 0.000 0.933 242 K CB -0.141 32.409 32.500 0.082 0.000 0.721 242 K HN 0.500 nan 8.250 nan 0.000 0.447 243 Q N -0.147 119.662 119.800 0.016 0.000 2.311 243 Q HA 0.020 4.361 4.340 0.003 0.000 0.203 243 Q C 1.790 177.844 176.000 0.090 0.000 0.954 243 Q CA 0.421 56.218 55.803 -0.011 0.000 0.885 243 Q CB 0.253 28.895 28.738 -0.159 0.000 0.963 243 Q HN 0.146 nan 8.270 nan 0.000 0.471 244 R N -0.165 120.456 120.500 0.202 0.000 2.236 244 R HA 0.035 4.377 4.340 0.003 0.000 0.208 244 R C -0.053 176.270 176.300 0.039 0.000 1.036 244 R CA 0.622 56.831 56.100 0.182 0.000 1.001 244 R CB 0.379 30.813 30.300 0.223 0.000 0.896 244 R HN 0.161 nan 8.270 nan 0.000 0.464 245 F N 0.988 121.050 119.950 0.185 0.000 2.523 245 F HA 0.369 4.897 4.527 0.003 0.000 0.322 245 F C -2.233 173.606 175.800 0.065 0.000 1.361 245 F CA -3.119 54.958 58.000 0.130 0.000 1.151 245 F CB 0.872 39.952 39.000 0.133 0.000 1.391 245 F HN -0.269 nan 8.300 nan 0.000 0.566 246 P HA 0.146 nan 4.420 nan 0.000 0.264 246 P C 1.082 178.439 177.300 0.095 0.000 1.183 246 P CA 1.298 64.454 63.100 0.095 0.000 0.763 246 P CB 0.863 32.587 31.700 0.040 0.000 0.807 247 G N 1.788 110.638 108.800 0.083 0.000 2.328 247 G HA2 -0.326 3.636 3.960 0.003 0.000 0.256 247 G HA3 -0.326 3.636 3.960 0.003 0.000 0.256 247 G C 0.273 175.223 174.900 0.084 0.000 1.014 247 G CA 0.152 45.295 45.100 0.072 0.000 0.620 247 G HN 0.476 nan 8.290 nan 0.000 0.530 248 M N 2.024 121.694 119.600 0.116 0.000 2.250 248 M HA 0.475 4.957 4.480 0.003 0.000 0.344 248 M C 1.193 177.545 176.300 0.087 0.000 1.150 248 M CA 0.479 55.845 55.300 0.111 0.000 1.147 248 M CB 1.090 33.781 32.600 0.153 0.000 1.498 248 M HN 0.428 nan 8.290 nan 0.000 0.461 249 T N -0.906 113.686 114.554 0.064 0.000 2.927 249 T HA 0.386 4.738 4.350 0.003 0.000 0.281 249 T C -2.204 172.520 174.700 0.039 0.000 0.998 249 T CA -1.862 60.269 62.100 0.053 0.000 1.019 249 T CB 1.078 69.974 68.868 0.046 0.000 1.061 249 T HN 0.342 nan 8.240 nan 0.000 0.518 250 P HA -0.236 nan 4.420 nan 0.000 0.218 250 P C 1.681 178.995 177.300 0.023 0.000 1.165 250 P CA 2.278 65.402 63.100 0.039 0.000 0.922 250 P CB -0.361 31.372 31.700 0.055 0.000 0.794 251 A N -1.027 121.809 122.820 0.026 0.000 2.019 251 A HA -0.248 4.073 4.320 0.003 0.000 0.219 251 A C 2.165 179.756 177.584 0.012 0.000 1.164 251 A CA 1.541 53.589 52.037 0.018 0.000 0.644 251 A CB -1.065 17.948 19.000 0.021 0.000 0.805 251 A HN 0.289 nan 8.150 nan 0.000 0.449 252 Q N -0.604 119.208 119.800 0.020 0.000 2.083 252 Q HA 0.015 4.357 4.340 0.003 0.000 0.198 252 Q C 1.945 177.961 176.000 0.028 0.000 0.969 252 Q CA 1.220 57.046 55.803 0.039 0.000 0.838 252 Q CB -0.234 28.541 28.738 0.061 0.000 0.900 252 Q HN 0.713 nan 8.270 nan 0.000 0.436 253 I N 0.548 121.085 120.570 -0.056 0.000 2.315 253 I HA -0.250 3.922 4.170 0.003 0.000 0.248 253 I C 2.597 178.588 176.117 -0.210 0.000 1.117 253 I CA 0.986 62.127 61.300 -0.265 0.000 1.404 253 I CB -0.175 37.581 38.000 -0.405 0.000 1.071 253 I HN 0.132 nan 8.210 nan 0.000 0.419 254 R N 0.854 121.300 120.500 -0.090 0.000 2.115 254 R HA -0.111 4.231 4.340 0.003 0.000 0.226 254 R C 2.518 178.773 176.300 -0.075 0.000 1.100 254 R CA 0.893 56.953 56.100 -0.067 0.000 0.980 254 R CB -0.096 30.204 30.300 -0.001 0.000 0.875 254 R HN 0.158 nan 8.270 nan 0.000 0.445 255 R N -0.541 119.935 120.500 -0.039 0.000 2.119 255 R HA -0.143 4.199 4.340 0.003 0.000 0.222 255 R C 1.644 177.903 176.300 -0.068 0.000 1.088 255 R CA 1.177 57.252 56.100 -0.043 0.000 0.984 255 R CB -0.294 29.998 30.300 -0.014 0.000 0.884 255 R HN 0.297 nan 8.270 nan 0.000 0.447 256 Y N 0.727 120.926 120.300 -0.168 0.000 2.220 256 Y HA -0.030 4.522 4.550 0.003 0.000 0.291 256 Y C 2.106 177.750 175.900 -0.427 0.000 1.129 256 Y CA 1.456 59.434 58.100 -0.203 0.000 1.161 256 Y CB -0.329 38.118 38.460 -0.021 0.000 0.997 256 Y HN 0.128 nan 8.280 nan 0.000 0.522 257 A N 0.247 122.959 122.820 -0.181 0.000 2.070 257 A HA -0.177 4.145 4.320 0.003 0.000 0.220 257 A C 1.933 179.380 177.584 -0.227 0.000 1.159 257 A CA 1.570 53.417 52.037 -0.317 0.000 0.656 257 A CB -0.682 17.841 19.000 -0.796 0.000 0.800 257 A HN 0.655 nan 8.150 nan 0.000 0.453 258 E N 0.030 120.098 120.200 -0.220 0.000 2.273 258 E HA -0.267 4.085 4.350 0.003 0.000 0.198 258 E C 2.052 178.530 176.600 -0.203 0.000 1.002 258 E CA 1.266 57.572 56.400 -0.157 0.000 0.828 258 E CB -0.305 29.310 29.700 -0.141 0.000 0.747 258 E HN 0.864 nan 8.360 nan 0.000 0.491 259 R N 0.512 120.768 120.500 -0.407 0.000 2.152 259 R HA -0.118 4.224 4.340 0.003 0.000 0.232 259 R C 1.240 177.367 176.300 -0.287 0.000 1.117 259 R CA 1.092 56.919 56.100 -0.456 0.000 0.981 259 R CB -0.233 29.611 30.300 -0.760 0.000 0.870 259 R HN 0.225 nan 8.270 nan 0.000 0.451 260 W N 2.191 123.491 121.300 0.000 0.000 3.290 260 W HA 0.271 4.933 4.660 0.003 0.000 0.287 260 W C 0.307 176.858 176.519 0.053 0.000 1.288 260 W CA -0.935 56.449 57.345 0.065 0.000 1.725 260 W CB -0.233 29.289 29.460 0.104 0.000 1.103 260 W HN 0.073 nan 8.180 nan 0.000 0.670 261 K N 3.017 123.500 120.400 0.138 0.000 2.469 261 K HA -0.051 4.271 4.320 0.003 0.000 0.274 261 K C -1.407 175.149 176.600 -0.073 0.000 0.983 261 K CA -0.377 55.913 56.287 0.004 0.000 0.974 261 K CB 1.014 33.482 32.500 -0.053 0.000 0.913 261 K HN -0.218 nan 8.250 nan 0.000 0.493 262 P HA 0.112 nan 4.420 nan 0.000 0.241 262 P C -1.161 175.724 177.300 -0.692 0.000 1.783 262 P CA -0.163 62.626 63.100 -0.520 0.000 1.052 262 P CB -0.258 31.046 31.700 -0.660 0.000 1.594 263 W N -0.166 121.221 121.300 0.146 0.000 2.357 263 W HA 0.416 5.078 4.660 0.002 0.000 0.386 263 W C 1.589 178.207 176.519 0.165 0.000 0.889 263 W CA -0.603 56.854 57.345 0.187 0.000 2.425 263 W CB 0.357 29.954 29.460 0.229 0.000 1.244 263 W HN -0.115 nan 8.180 nan 0.000 0.646 264 R N -0.035 120.628 120.500 0.271 0.000 2.159 264 R HA -0.140 4.202 4.340 0.003 0.000 0.237 264 R C 1.980 178.389 176.300 0.183 0.000 1.131 264 R CA 1.714 57.983 56.100 0.282 0.000 0.982 264 R CB -0.170 30.285 30.300 0.259 0.000 0.868 264 R HN 0.080 nan 8.270 nan 0.000 0.453 265 S N -0.192 115.527 115.700 0.031 0.000 2.368 265 S HA -0.131 4.341 4.470 0.003 0.000 0.225 265 S C 1.489 175.933 174.600 -0.260 0.000 1.030 265 S CA 1.157 59.244 58.200 -0.189 0.000 0.999 265 S CB -0.234 62.769 63.200 -0.329 0.000 0.844 265 S HN 0.316 nan 8.310 nan 0.000 0.459 266 Y N 1.773 122.036 120.300 -0.061 0.000 2.163 266 Y HA -0.020 4.532 4.550 0.004 0.000 0.288 266 Y C 2.677 178.414 175.900 -0.271 0.000 1.136 266 Y CA 0.433 58.406 58.100 -0.212 0.000 1.147 266 Y CB -1.056 37.298 38.460 -0.178 0.000 0.987 266 Y HN 0.243 nan 8.280 nan 0.000 0.509 267 A N 0.154 122.950 122.820 -0.040 0.000 1.892 267 A HA -0.239 4.083 4.320 0.003 0.000 0.218 267 A C 2.239 179.645 177.584 -0.297 0.000 1.188 267 A CA 1.901 53.740 52.037 -0.330 0.000 0.631 267 A CB -1.240 17.322 19.000 -0.730 0.000 0.822 267 A HN 0.440 nan 8.150 nan 0.000 0.447 268 L N -0.138 120.971 121.223 -0.190 0.000 2.013 268 L HA -0.190 4.152 4.340 0.003 0.000 0.212 268 L C 2.309 178.943 176.870 -0.393 0.000 1.073 268 L CA 2.010 56.577 54.840 -0.456 0.000 0.753 268 L CB -0.604 41.017 42.059 -0.730 0.000 0.890 268 L HN 0.429 nan 8.230 nan 0.000 0.432 269 L N -1.364 119.722 121.223 -0.228 0.000 2.046 269 L HA -0.260 4.082 4.340 0.003 0.000 0.208 269 L C 2.518 179.475 176.870 0.145 0.000 1.077 269 L CA 1.678 56.569 54.840 0.085 0.000 0.747 269 L CB -0.773 41.240 42.059 -0.077 0.000 0.896 269 L HN 0.442 nan 8.230 nan 0.000 0.432 270 H N -0.417 118.607 119.070 -0.077 0.000 2.293 270 H HA -0.134 4.424 4.556 0.004 0.000 0.300 270 H C 2.390 177.648 175.328 -0.117 0.000 1.082 270 H CA 1.489 57.458 56.048 -0.131 0.000 1.308 270 H CB 0.085 29.701 29.762 -0.244 0.000 1.375 270 H HN 0.205 nan 8.280 nan 0.000 0.495 271 I N -0.420 120.049 120.570 -0.169 0.000 2.361 271 I HA -0.310 3.862 4.170 0.003 0.000 0.251 271 I C 1.913 178.027 176.117 -0.005 0.000 1.133 271 I CA 0.657 61.733 61.300 -0.372 0.000 1.413 271 I CB -0.198 37.410 38.000 -0.654 0.000 1.073 271 I HN 0.430 nan 8.210 nan 0.000 0.424 272 W N 0.821 122.073 121.300 -0.080 0.000 2.358 272 W HA -0.175 4.487 4.660 0.002 0.000 0.303 272 W C 1.184 177.582 176.519 -0.201 0.000 1.208 272 W CA 0.858 58.156 57.345 -0.078 0.000 1.274 272 W CB -0.690 28.810 29.460 0.067 0.000 1.138 272 W HN 0.109 nan 8.180 nan 0.000 0.515 273 Y N 0.107 120.573 120.300 0.277 0.000 2.845 273 Y HA 0.296 4.848 4.550 0.003 0.000 0.385 273 Y C -0.170 175.801 175.900 0.118 0.000 1.133 273 Y CA 0.222 58.441 58.100 0.198 0.000 1.660 273 Y CB -0.153 38.447 38.460 0.232 0.000 1.683 273 Y HN -0.370 nan 8.280 nan 0.000 0.503 274 T N -0.865 113.772 114.554 0.139 0.000 3.505 274 T HA 0.021 4.373 4.350 0.003 0.000 0.308 274 T C 0.821 175.599 174.700 0.129 0.000 0.767 274 T CA -0.658 61.525 62.100 0.138 0.000 1.194 274 T CB 0.692 69.652 68.868 0.154 0.000 0.997 274 T HN 0.493 nan 8.240 nan 0.000 0.504 275 E N 2.220 122.473 120.200 0.087 0.000 2.171 275 E HA -0.174 4.178 4.350 0.003 0.000 0.197 275 E C 2.115 178.766 176.600 0.085 0.000 0.997 275 E CA 1.882 58.320 56.400 0.064 0.000 0.810 275 E CB -0.058 29.666 29.700 0.039 0.000 0.738 275 E HN 0.765 nan 8.360 nan 0.000 0.467 276 G N 0.865 109.724 108.800 0.099 0.000 2.464 276 G HA2 -0.265 3.697 3.960 0.003 0.000 0.214 276 G HA3 -0.265 3.697 3.960 0.003 0.000 0.214 276 G C 0.128 175.094 174.900 0.110 0.000 1.218 276 G CA 0.255 45.403 45.100 0.081 0.000 0.794 276 G HN 0.444 nan 8.290 nan 0.000 0.542 277 W N 2.294 123.577 121.300 -0.027 0.000 2.801 277 W HA -0.008 4.654 4.660 0.004 0.000 0.296 277 W C 0.568 177.023 176.519 -0.105 0.000 0.857 277 W CA 1.624 58.938 57.345 -0.050 0.000 1.056 277 W CB 0.180 29.615 29.460 -0.042 0.000 1.084 277 W HN 0.597 nan 8.180 nan 0.000 0.512 278 Q N 5.609 124.787 119.800 -1.037 0.000 2.438 278 Q HA 0.414 4.756 4.340 0.003 0.000 0.272 278 Q C -2.743 172.231 176.000 -1.710 0.000 0.994 278 Q CA -2.025 53.157 55.803 -1.036 0.000 0.887 278 Q CB 2.021 30.476 28.738 -0.471 0.000 1.432 278 Q HN 0.206 nan 8.270 nan 0.000 0.392 279 P HA 0.002 nan 4.420 nan 0.000 0.271 279 P C -0.833 176.260 177.300 -0.345 0.000 1.238 279 P CA 0.050 62.639 63.100 -0.853 0.000 0.794 279 P CB 0.511 31.843 31.700 -0.614 0.000 0.959 280 D N 0.996 121.415 120.400 0.032 0.000 2.428 280 D HA 0.114 4.756 4.640 0.003 0.000 0.221 280 D C -0.013 176.340 176.300 0.088 0.000 1.123 280 D CA -0.075 53.948 54.000 0.039 0.000 0.869 280 D CB 0.182 41.028 40.800 0.077 0.000 1.032 280 D HN 0.326 nan 8.370 nan 0.000 0.506 281 E N 1.499 121.709 120.200 0.017 0.000 2.481 281 E HA 0.154 4.506 4.350 0.003 0.000 0.240 281 E C 0.608 177.227 176.600 0.032 0.000 1.193 281 E CA -0.121 56.298 56.400 0.031 0.000 0.955 281 E CB 0.301 30.000 29.700 -0.002 0.000 1.006 281 E HN 0.417 nan 8.360 nan 0.000 0.483 282 A N 0.000 122.852 122.820 0.053 0.000 2.254 282 A HA 0.000 4.322 4.320 0.003 0.000 0.244 282 A CA 0.000 52.049 52.037 0.019 0.000 0.836 282 A CB 0.000 19.007 19.000 0.012 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486