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 1qo5_1_C DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 H N 0.013 119.139 119.070 0.093 0.000 2.759 2 H HA 0.828 5.382 4.556 -0.003 0.000 0.354 2 H C 0.178 175.589 175.328 0.138 0.000 1.074 2 H CA 0.313 56.422 56.048 0.103 0.000 1.226 2 H CB 1.338 31.172 29.762 0.120 0.000 1.648 2 H HN 0.967 nan 8.280 nan 0.000 0.529 3 R N 0.193 120.740 120.500 0.078 0.000 4.143 3 R HA -0.174 4.165 4.340 -0.003 0.000 0.287 3 R C -0.568 175.694 176.300 -0.064 0.000 0.241 3 R CA 0.359 56.411 56.100 -0.080 0.000 0.978 3 R CB -1.640 28.558 30.300 -0.170 0.000 1.123 3 R HN 0.753 nan 8.270 nan 0.000 0.499 4 F N -0.218 119.702 119.950 -0.050 0.000 2.594 4 F HA -0.168 4.357 4.527 -0.003 0.000 0.208 4 F C -1.332 174.409 175.800 -0.099 0.000 1.032 4 F CA 0.294 58.256 58.000 -0.065 0.000 0.877 4 F CB -1.707 37.255 39.000 -0.063 0.000 0.814 4 F HN 0.262 nan 8.300 nan 0.000 0.844 5 P HA 0.135 nan 4.420 nan 0.000 0.265 5 P C 0.689 177.982 177.300 -0.012 0.000 1.187 5 P CA 0.706 63.791 63.100 -0.026 0.000 0.766 5 P CB 1.071 32.747 31.700 -0.039 0.000 0.820 6 A N 3.756 126.565 122.820 -0.018 0.000 1.929 6 A HA 0.059 4.378 4.320 -0.003 0.000 0.216 6 A C 1.013 178.586 177.584 -0.019 0.000 1.176 6 A CA 1.097 53.135 52.037 0.002 0.000 0.628 6 A CB -0.429 18.601 19.000 0.050 0.000 0.816 6 A HN 0.533 nan 8.150 nan 0.000 0.444 7 L N -0.718 120.472 121.223 -0.054 0.000 2.333 7 L HA 0.423 4.761 4.340 -0.003 0.000 0.263 7 L C 0.349 177.154 176.870 -0.110 0.000 1.014 7 L CA -0.851 53.930 54.840 -0.098 0.000 0.820 7 L CB 2.210 44.157 42.059 -0.187 0.000 1.352 7 L HN 0.228 nan 8.230 nan 0.000 0.421 8 T N -2.872 111.623 114.554 -0.099 0.000 2.816 8 T HA 0.151 4.499 4.350 -0.003 0.000 0.282 8 T C 0.763 175.389 174.700 -0.123 0.000 0.993 8 T CA -0.697 61.350 62.100 -0.088 0.000 0.994 8 T CB 0.952 69.784 68.868 -0.061 0.000 1.025 8 T HN 0.603 nan 8.240 nan 0.000 0.529 9 Q N 0.380 120.124 119.800 -0.093 0.000 2.226 9 Q HA -0.147 4.192 4.340 -0.003 0.000 0.204 9 Q C 1.944 177.895 176.000 -0.082 0.000 0.975 9 Q CA 1.483 57.229 55.803 -0.095 0.000 0.866 9 Q CB -0.281 28.427 28.738 -0.051 0.000 0.915 9 Q HN 0.800 nan 8.270 nan 0.000 0.440 10 E N 1.340 121.503 120.200 -0.062 0.000 2.077 10 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 10 E C 2.049 178.616 176.600 -0.054 0.000 0.989 10 E CA 1.021 57.395 56.400 -0.044 0.000 0.800 10 E CB 0.002 29.684 29.700 -0.030 0.000 0.746 10 E HN 0.362 nan 8.360 nan 0.000 0.452 11 Q N 0.235 119.987 119.800 -0.079 0.000 2.170 11 Q HA -0.161 4.177 4.340 -0.003 0.000 0.203 11 Q C 1.944 177.865 176.000 -0.131 0.000 0.976 11 Q CA 1.157 56.909 55.803 -0.085 0.000 0.858 11 Q CB 0.002 28.683 28.738 -0.096 0.000 0.907 11 Q HN 0.131 nan 8.270 nan 0.000 0.433 12 K N 0.735 120.993 120.400 -0.236 0.000 2.025 12 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 12 K C 2.023 178.603 176.600 -0.034 0.000 1.049 12 K CA 1.068 57.123 56.287 -0.387 0.000 0.933 12 K CB -0.049 32.054 32.500 -0.663 0.000 0.714 12 K HN -0.008 nan 8.250 nan 0.000 0.438 13 K N 1.415 121.800 120.400 -0.026 0.000 2.059 13 K HA -0.287 4.031 4.320 -0.003 0.000 0.212 13 K C 2.103 178.731 176.600 0.046 0.000 1.050 13 K CA 2.008 58.315 56.287 0.034 0.000 0.927 13 K CB -0.022 32.486 32.500 0.013 0.000 0.714 13 K HN 0.181 nan 8.250 nan 0.000 0.447 14 E N 0.377 120.591 120.200 0.024 0.000 2.072 14 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 14 E C 2.120 178.758 176.600 0.062 0.000 0.985 14 E CA 1.067 57.488 56.400 0.036 0.000 0.801 14 E CB -0.048 29.665 29.700 0.021 0.000 0.750 14 E HN 0.347 nan 8.360 nan 0.000 0.452 15 L N 0.344 121.617 121.223 0.084 0.000 2.046 15 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 15 L C 2.793 179.746 176.870 0.139 0.000 1.077 15 L CA 1.016 55.930 54.840 0.123 0.000 0.747 15 L CB -0.492 41.670 42.059 0.172 0.000 0.896 15 L HN 0.123 nan 8.230 nan 0.000 0.432 16 S N -0.255 115.562 115.700 0.194 0.000 2.359 16 S HA -0.257 4.211 4.470 -0.003 0.000 0.222 16 S C 1.908 176.547 174.600 0.064 0.000 1.038 16 S CA 1.827 60.107 58.200 0.133 0.000 1.051 16 S CB -0.156 63.140 63.200 0.159 0.000 0.944 16 S HN 0.441 nan 8.310 nan 0.000 0.433 17 E N 0.188 120.424 120.200 0.061 0.000 2.058 17 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 17 E C 2.061 178.676 176.600 0.024 0.000 0.997 17 E CA 1.543 57.964 56.400 0.034 0.000 0.801 17 E CB -0.293 29.426 29.700 0.031 0.000 0.746 17 E HN 0.539 nan 8.360 nan 0.000 0.450 18 I N 1.083 121.674 120.570 0.035 0.000 2.226 18 I HA -0.281 3.888 4.170 -0.003 0.000 0.245 18 I C 2.549 178.663 176.117 -0.005 0.000 1.100 18 I CA 1.020 62.337 61.300 0.029 0.000 1.374 18 I CB -0.320 37.718 38.000 0.063 0.000 1.057 18 I HN 0.087 nan 8.210 nan 0.000 0.413 19 A N 0.009 122.829 122.820 0.001 0.000 1.908 19 A HA -0.274 4.044 4.320 -0.003 0.000 0.218 19 A C 2.267 179.814 177.584 -0.061 0.000 1.181 19 A CA 1.754 53.768 52.037 -0.038 0.000 0.627 19 A CB -0.588 18.400 19.000 -0.020 0.000 0.818 19 A HN 0.501 nan 8.150 nan 0.000 0.445 20 Q N -0.383 119.398 119.800 -0.032 0.000 2.187 20 Q HA -0.084 4.254 4.340 -0.003 0.000 0.199 20 Q C 2.352 178.323 176.000 -0.049 0.000 0.957 20 Q CA 1.334 57.115 55.803 -0.037 0.000 0.857 20 Q CB -0.127 28.602 28.738 -0.015 0.000 0.929 20 Q HN 0.846 nan 8.270 nan 0.000 0.453 21 S N 0.233 115.908 115.700 -0.042 0.000 2.447 21 S HA -0.072 4.397 4.470 -0.003 0.000 0.233 21 S C 1.787 176.342 174.600 -0.075 0.000 1.006 21 S CA 0.586 58.761 58.200 -0.041 0.000 0.957 21 S CB -0.275 62.911 63.200 -0.022 0.000 0.773 21 S HN 0.306 nan 8.310 nan 0.000 0.507 22 I N 1.734 122.233 120.570 -0.119 0.000 2.617 22 I HA -0.021 4.147 4.170 -0.003 0.000 0.256 22 I C 1.509 177.515 176.117 -0.185 0.000 1.167 22 I CA 0.810 61.998 61.300 -0.187 0.000 1.469 22 I CB 0.013 37.819 38.000 -0.324 0.000 1.098 22 I HN 0.374 nan 8.210 nan 0.000 0.436 23 V N -2.554 117.272 119.914 -0.147 0.000 3.085 23 V HA 0.472 4.590 4.120 -0.003 0.000 0.345 23 V C 1.855 177.902 176.094 -0.078 0.000 1.397 23 V CA 0.197 62.412 62.300 -0.140 0.000 1.165 23 V CB -0.343 31.404 31.823 -0.126 0.000 1.153 23 V HN 0.150 nan 8.190 nan 0.000 0.495 24 A N 1.911 124.690 122.820 -0.068 0.000 1.908 24 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 24 A C 1.179 178.751 177.584 -0.020 0.000 1.181 24 A CA 2.229 54.244 52.037 -0.037 0.000 0.627 24 A CB -0.547 18.434 19.000 -0.031 0.000 0.818 24 A HN 0.727 nan 8.150 nan 0.000 0.445 25 N N -2.451 116.239 118.700 -0.016 0.000 2.711 25 N HA 0.445 5.184 4.740 -0.003 0.000 0.263 25 N C 0.193 175.714 175.510 0.018 0.000 1.667 25 N CA 0.455 53.507 53.050 0.003 0.000 0.785 25 N CB 1.268 39.759 38.487 0.006 0.000 1.231 25 N HN 0.526 nan 8.380 nan 0.000 0.503 26 G N 0.296 109.108 108.800 0.020 0.000 2.143 26 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.249 26 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.249 26 G C 0.202 175.137 174.900 0.059 0.000 0.981 26 G CA 0.050 45.183 45.100 0.056 0.000 0.665 26 G HN 0.383 nan 8.290 nan 0.000 0.528 27 K N -0.081 120.308 120.400 -0.018 0.000 2.102 27 K HA 0.613 4.931 4.320 -0.003 0.000 0.244 27 K C 1.026 177.439 176.600 -0.311 0.000 1.021 27 K CA 0.428 56.674 56.287 -0.069 0.000 0.913 27 K CB 0.859 33.315 32.500 -0.074 0.000 1.062 27 K HN 0.366 nan 8.250 nan 0.000 0.485 28 G N 0.431 108.860 108.800 -0.619 0.000 3.135 28 G HA2 0.593 4.551 3.960 -0.003 0.000 0.278 28 G HA3 0.593 4.551 3.960 -0.003 0.000 0.278 28 G C -1.294 173.137 174.900 -0.781 0.000 1.302 28 G CA -0.765 43.488 45.100 -1.412 0.000 0.880 28 G HN 0.473 nan 8.290 nan 0.000 0.574 29 I N 0.546 120.678 120.570 -0.731 0.000 2.465 29 I HA 0.326 4.494 4.170 -0.003 0.000 0.291 29 I C -0.989 175.172 176.117 0.074 0.000 1.014 29 I CA -0.741 60.430 61.300 -0.215 0.000 1.093 29 I CB 2.130 40.008 38.000 -0.203 0.000 1.267 29 I HN 0.331 nan 8.210 nan 0.000 0.431 30 L N 7.004 128.340 121.223 0.187 0.000 2.265 30 L HA 0.660 4.998 4.340 -0.003 0.000 0.288 30 L C -0.015 176.985 176.870 0.217 0.000 1.058 30 L CA 0.068 55.073 54.840 0.275 0.000 0.809 30 L CB 1.117 43.367 42.059 0.317 0.000 1.179 30 L HN 0.658 nan 8.230 nan 0.000 0.429 31 A N 4.950 127.900 122.820 0.217 0.000 2.582 31 A HA 0.719 5.037 4.320 -0.003 0.000 0.336 31 A C 0.495 178.170 177.584 0.151 0.000 1.445 31 A CA 0.047 52.193 52.037 0.182 0.000 0.997 31 A CB 0.046 19.154 19.000 0.180 0.000 1.148 31 A HN 1.122 nan 8.150 nan 0.000 0.514 32 A N 2.696 125.608 122.820 0.153 0.000 2.842 32 A HA 0.365 4.683 4.320 -0.003 0.000 0.298 32 A C 0.456 178.124 177.584 0.140 0.000 1.293 32 A CA 0.119 52.231 52.037 0.126 0.000 0.959 32 A CB -0.176 18.904 19.000 0.135 0.000 1.119 32 A HN 0.697 nan 8.150 nan 0.000 0.564 33 D N -0.282 120.196 120.400 0.130 0.000 2.395 33 D HA 0.086 4.724 4.640 -0.003 0.000 0.226 33 D C -0.424 175.906 176.300 0.051 0.000 1.146 33 D CA -0.124 53.974 54.000 0.163 0.000 0.830 33 D CB -0.090 40.803 40.800 0.155 0.000 0.958 33 D HN 0.379 nan 8.370 nan 0.000 0.501 34 E N 0.956 121.148 120.200 -0.012 0.000 2.392 34 E HA 0.193 4.541 4.350 -0.003 0.000 0.264 34 E C 0.651 177.001 176.600 -0.416 0.000 1.024 34 E CA -0.333 55.980 56.400 -0.145 0.000 0.903 34 E CB 0.635 30.275 29.700 -0.099 0.000 0.963 34 E HN 0.229 nan 8.360 nan 0.000 0.432 35 S N 1.107 116.473 115.700 -0.555 0.000 2.608 35 S HA 0.036 4.504 4.470 -0.003 0.000 0.261 35 S C 1.277 175.566 174.600 -0.518 0.000 1.314 35 S CA -0.682 56.948 58.200 -0.950 0.000 0.992 35 S CB 0.827 63.716 63.200 -0.518 0.000 0.935 35 S HN 0.320 nan 8.310 nan 0.000 0.564 36 V N 2.246 121.890 119.914 -0.450 0.000 2.370 36 V HA -0.167 3.952 4.120 -0.003 0.000 0.252 36 V C 2.662 178.692 176.094 -0.106 0.000 1.068 36 V CA 2.439 64.653 62.300 -0.144 0.000 1.061 36 V CB -1.903 29.912 31.823 -0.013 0.000 0.656 36 V HN 1.046 nan 8.190 nan 0.000 0.455 37 G N -0.885 107.842 108.800 -0.122 0.000 2.396 37 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.214 37 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.214 37 G C 1.660 176.508 174.900 -0.086 0.000 1.166 37 G CA 1.159 46.211 45.100 -0.080 0.000 0.793 37 G HN 0.478 nan 8.290 nan 0.000 0.533 38 T N 1.212 115.693 114.554 -0.122 0.000 2.777 38 T HA -0.125 4.223 4.350 -0.003 0.000 0.266 38 T C 2.304 176.952 174.700 -0.087 0.000 1.040 38 T CA 1.406 63.446 62.100 -0.100 0.000 1.141 38 T CB -0.192 68.606 68.868 -0.115 0.000 0.868 38 T HN 0.144 nan 8.240 nan 0.000 0.444 39 M N 1.863 121.401 119.600 -0.102 0.000 2.202 39 M HA 0.067 4.545 4.480 -0.003 0.000 0.262 39 M C 2.232 178.498 176.300 -0.056 0.000 1.063 39 M CA 1.155 56.410 55.300 -0.074 0.000 1.097 39 M CB -1.134 31.428 32.600 -0.063 0.000 1.382 39 M HN 0.270 nan 8.290 nan 0.000 0.413 40 G N -0.035 108.734 108.800 -0.051 0.000 2.446 40 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.217 40 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.217 40 G C 1.454 176.331 174.900 -0.039 0.000 1.168 40 G CA 1.078 46.158 45.100 -0.033 0.000 0.771 40 G HN 0.489 nan 8.290 nan 0.000 0.551 41 N N 0.836 119.508 118.700 -0.046 0.000 2.043 41 N HA -0.099 4.639 4.740 -0.003 0.000 0.193 41 N C 2.333 177.813 175.510 -0.050 0.000 1.037 41 N CA 1.034 54.057 53.050 -0.045 0.000 0.851 41 N CB -0.355 38.105 38.487 -0.045 0.000 1.027 41 N HN 0.189 nan 8.380 nan 0.000 0.422 42 R N 0.835 121.298 120.500 -0.061 0.000 2.105 42 R HA -0.004 4.334 4.340 -0.003 0.000 0.239 42 R C 2.272 178.522 176.300 -0.083 0.000 1.135 42 R CA 0.638 56.692 56.100 -0.077 0.000 0.967 42 R CB -1.003 29.234 30.300 -0.105 0.000 0.861 42 R HN 0.344 nan 8.270 nan 0.000 0.442 43 L N 0.866 122.048 121.223 -0.068 0.000 2.313 43 L HA -0.058 4.280 4.340 -0.003 0.000 0.214 43 L C 2.592 179.433 176.870 -0.048 0.000 1.119 43 L CA 0.491 55.301 54.840 -0.050 0.000 0.809 43 L CB -0.403 41.654 42.059 -0.004 0.000 0.933 43 L HN 0.038 nan 8.230 nan 0.000 0.449 44 Q N 1.210 120.984 119.800 -0.044 0.000 2.077 44 Q HA -0.236 4.103 4.340 -0.003 0.000 0.206 44 Q C 2.210 178.182 176.000 -0.047 0.000 0.989 44 Q CA 1.813 57.591 55.803 -0.041 0.000 0.853 44 Q CB -0.187 28.529 28.738 -0.037 0.000 0.907 44 Q HN 0.306 nan 8.270 nan 0.000 0.418 45 R N -0.084 120.386 120.500 -0.049 0.000 2.112 45 R HA -0.154 4.184 4.340 -0.003 0.000 0.242 45 R C 2.247 178.515 176.300 -0.053 0.000 1.137 45 R CA 1.994 58.064 56.100 -0.048 0.000 0.944 45 R CB -0.718 29.552 30.300 -0.049 0.000 0.857 45 R HN 0.587 nan 8.270 nan 0.000 0.435 46 I N -1.406 119.125 120.570 -0.065 0.000 3.749 46 I HA 0.139 4.307 4.170 -0.003 0.000 0.314 46 I C -0.507 175.552 176.117 -0.098 0.000 1.267 46 I CA 0.078 61.331 61.300 -0.078 0.000 1.169 46 I CB -0.109 37.838 38.000 -0.088 0.000 1.009 46 I HN 0.024 nan 8.210 nan 0.000 0.444 47 K N 1.019 121.372 120.400 -0.080 0.000 3.372 47 K HA -0.078 4.240 4.320 -0.003 0.000 0.272 47 K C -1.008 175.531 176.600 -0.102 0.000 1.037 47 K CA 0.164 56.404 56.287 -0.079 0.000 0.777 47 K CB -1.207 31.250 32.500 -0.072 0.000 1.347 47 K HN 0.346 nan 8.250 nan 0.000 0.460 48 V N 0.733 120.592 119.914 -0.093 0.000 2.709 48 V HA 0.181 4.299 4.120 -0.003 0.000 0.308 48 V C 0.201 176.274 176.094 -0.035 0.000 1.062 48 V CA -0.854 61.387 62.300 -0.098 0.000 0.901 48 V CB 1.831 33.570 31.823 -0.140 0.000 1.003 48 V HN 0.364 nan 8.190 nan 0.000 0.425 49 E N 3.910 124.099 120.200 -0.020 0.000 2.366 49 E HA -0.003 4.345 4.350 -0.003 0.000 0.266 49 E C 0.354 176.972 176.600 0.030 0.000 1.015 49 E CA -0.078 56.324 56.400 0.003 0.000 0.906 49 E CB 0.364 30.066 29.700 0.003 0.000 0.979 49 E HN 0.738 nan 8.360 nan 0.000 0.443 50 N N 3.868 122.582 118.700 0.023 0.000 2.412 50 N HA -0.038 4.700 4.740 -0.003 0.000 0.279 50 N C -1.200 174.341 175.510 0.051 0.000 1.287 50 N CA 0.300 53.370 53.050 0.034 0.000 0.948 50 N CB 0.412 38.909 38.487 0.016 0.000 1.255 50 N HN 0.274 nan 8.380 nan 0.000 0.485 51 T N 2.177 116.778 114.554 0.078 0.000 2.886 51 T HA 0.057 4.405 4.350 -0.003 0.000 0.292 51 T C 0.923 175.686 174.700 0.104 0.000 1.012 51 T CA -0.635 61.515 62.100 0.083 0.000 0.982 51 T CB 1.798 70.718 68.868 0.087 0.000 1.018 51 T HN 0.567 nan 8.240 nan 0.000 0.451 52 E N 1.697 121.958 120.200 0.101 0.000 2.187 52 E HA -0.239 4.110 4.350 -0.003 0.000 0.199 52 E C 1.496 178.173 176.600 0.129 0.000 1.004 52 E CA 1.441 57.914 56.400 0.122 0.000 0.813 52 E CB 0.203 29.972 29.700 0.115 0.000 0.736 52 E HN 0.520 nan 8.360 nan 0.000 0.468 53 E N 0.965 121.235 120.200 0.117 0.000 2.031 53 E HA -0.178 4.171 4.350 -0.003 0.000 0.193 53 E C 1.722 178.424 176.600 0.170 0.000 0.994 53 E CA 1.291 57.767 56.400 0.128 0.000 0.800 53 E CB -0.377 29.390 29.700 0.112 0.000 0.752 53 E HN 0.229 nan 8.360 nan 0.000 0.447 54 N N 0.627 119.443 118.700 0.194 0.000 2.000 54 N HA -0.170 4.568 4.740 -0.003 0.000 0.198 54 N C 1.864 177.511 175.510 0.230 0.000 1.057 54 N CA 1.628 54.858 53.050 0.300 0.000 0.858 54 N CB -0.487 38.162 38.487 0.270 0.000 1.057 54 N HN 0.163 nan 8.380 nan 0.000 0.423 55 R N 0.679 121.282 120.500 0.171 0.000 2.162 55 R HA -0.196 4.142 4.340 -0.003 0.000 0.245 55 R C 2.328 178.699 176.300 0.118 0.000 1.129 55 R CA 1.634 57.815 56.100 0.134 0.000 0.940 55 R CB -0.463 29.916 30.300 0.131 0.000 0.875 55 R HN 0.320 nan 8.270 nan 0.000 0.437 56 R N 1.180 121.779 120.500 0.164 0.000 2.083 56 R HA -0.211 4.127 4.340 -0.003 0.000 0.237 56 R C 2.254 178.656 176.300 0.169 0.000 1.137 56 R CA 1.961 58.200 56.100 0.232 0.000 0.951 56 R CB -0.185 30.245 30.300 0.218 0.000 0.851 56 R HN 0.396 nan 8.270 nan 0.000 0.434 57 Q N -0.746 119.121 119.800 0.112 0.000 2.061 57 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 57 Q C 1.936 177.775 176.000 -0.268 0.000 0.984 57 Q CA 2.008 57.827 55.803 0.027 0.000 0.846 57 Q CB -0.214 28.624 28.738 0.167 0.000 0.902 57 Q HN 0.337 nan 8.270 nan 0.000 0.421 58 F N 1.079 120.650 119.950 -0.631 0.000 2.171 58 F HA -0.146 4.379 4.527 -0.003 0.000 0.300 58 F C 1.889 177.221 175.800 -0.781 0.000 1.090 58 F CA 1.385 58.742 58.000 -1.071 0.000 1.293 58 F CB 0.071 38.415 39.000 -1.092 0.000 1.013 58 F HN -0.095 nan 8.300 nan 0.000 0.486 59 R N 0.129 120.183 120.500 -0.743 0.000 2.115 59 R HA -0.129 4.210 4.340 -0.003 0.000 0.226 59 R C 2.236 177.678 176.300 -1.430 0.000 1.100 59 R CA 1.279 56.625 56.100 -1.258 0.000 0.980 59 R CB -0.693 28.997 30.300 -1.016 0.000 0.875 59 R HN 0.441 nan 8.270 nan 0.000 0.445 60 E N 1.514 121.235 120.200 -0.799 0.000 2.160 60 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 60 E C 1.780 178.135 176.600 -0.408 0.000 0.991 60 E CA 1.165 57.340 56.400 -0.376 0.000 0.810 60 E CB -0.028 29.776 29.700 0.173 0.000 0.742 60 E HN 0.341 nan 8.360 nan 0.000 0.466 61 I N 0.757 120.989 120.570 -0.563 0.000 2.202 61 I HA -0.287 3.882 4.170 -0.003 0.000 0.242 61 I C 2.361 178.165 176.117 -0.521 0.000 1.091 61 I CA 0.892 61.912 61.300 -0.467 0.000 1.368 61 I CB -0.168 37.512 38.000 -0.532 0.000 1.058 61 I HN 0.174 nan 8.210 nan 0.000 0.410 62 L N -0.424 120.251 121.223 -0.914 0.000 2.093 62 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 62 L C 2.212 178.804 176.870 -0.462 0.000 1.085 62 L CA 1.472 55.804 54.840 -0.847 0.000 0.755 62 L CB -0.669 40.559 42.059 -1.385 0.000 0.904 62 L HN 0.172 nan 8.230 nan 0.000 0.435 63 F N -0.413 119.296 119.950 -0.401 0.000 2.710 63 F HA -0.046 4.479 4.527 -0.003 0.000 0.298 63 F C 2.518 178.263 175.800 -0.091 0.000 1.137 63 F CA 0.387 58.246 58.000 -0.234 0.000 1.444 63 F CB -0.261 38.548 39.000 -0.318 0.000 1.111 63 F HN 0.117 nan 8.300 nan 0.000 0.580 64 S N -0.511 115.214 115.700 0.042 0.000 2.575 64 S HA 0.062 4.530 4.470 -0.003 0.000 0.215 64 S C 0.715 175.351 174.600 0.060 0.000 0.966 64 S CA -0.270 57.970 58.200 0.066 0.000 0.911 64 S CB -0.736 62.487 63.200 0.037 0.000 0.780 64 S HN 0.079 nan 8.310 nan 0.000 0.514 65 V N 3.213 123.170 119.914 0.072 0.000 3.083 65 V HA 0.016 4.134 4.120 -0.003 0.000 0.303 65 V C 0.534 176.671 176.094 0.073 0.000 1.151 65 V CA 0.203 62.556 62.300 0.088 0.000 1.275 65 V CB 0.120 32.050 31.823 0.180 0.000 0.950 65 V HN 0.657 nan 8.190 nan 0.000 0.506 66 D N 3.912 124.341 120.400 0.047 0.000 2.548 66 D HA -0.088 4.550 4.640 -0.003 0.000 0.231 66 D C 1.423 177.745 176.300 0.037 0.000 1.142 66 D CA 1.092 55.113 54.000 0.035 0.000 0.866 66 D CB 1.068 41.880 40.800 0.020 0.000 1.190 66 D HN 0.840 nan 8.370 nan 0.000 0.469 67 S N 1.930 117.650 115.700 0.034 0.000 2.441 67 S HA -0.275 4.193 4.470 -0.003 0.000 0.242 67 S C 1.791 176.406 174.600 0.024 0.000 1.018 67 S CA 1.443 59.663 58.200 0.033 0.000 0.988 67 S CB -0.788 62.427 63.200 0.026 0.000 0.778 67 S HN 0.548 nan 8.310 nan 0.000 0.498 68 S N 1.123 116.832 115.700 0.015 0.000 2.537 68 S HA 0.024 4.492 4.470 -0.003 0.000 0.240 68 S C 1.463 176.061 174.600 -0.004 0.000 0.981 68 S CA 0.680 58.883 58.200 0.004 0.000 0.948 68 S CB -0.868 62.330 63.200 -0.003 0.000 0.759 68 S HN 0.617 nan 8.310 nan 0.000 0.531 69 I N 3.173 123.743 120.570 -0.000 0.000 3.176 69 I HA -0.080 4.088 4.170 -0.003 0.000 0.275 69 I C 1.274 177.402 176.117 0.017 0.000 1.298 69 I CA 0.894 62.183 61.300 -0.017 0.000 1.445 69 I CB -0.429 37.581 38.000 0.017 0.000 1.075 69 I HN 0.442 nan 8.210 nan 0.000 0.482 70 N N -0.551 118.162 118.700 0.023 0.000 2.434 70 N HA -0.076 4.662 4.740 -0.003 0.000 0.196 70 N C 1.191 176.711 175.510 0.017 0.000 1.183 70 N CA 0.392 53.457 53.050 0.025 0.000 0.849 70 N CB -0.334 38.168 38.487 0.025 0.000 0.992 70 N HN 0.461 nan 8.380 nan 0.000 0.460 71 Q N -0.585 119.223 119.800 0.014 0.000 2.339 71 Q HA 0.188 4.526 4.340 -0.003 0.000 0.205 71 Q C 0.762 176.778 176.000 0.027 0.000 0.925 71 Q CA 0.742 56.553 55.803 0.014 0.000 0.898 71 Q CB 0.387 29.128 28.738 0.006 0.000 1.013 71 Q HN 0.452 nan 8.270 nan 0.000 0.504 72 S N -0.235 115.489 115.700 0.039 0.000 2.545 72 S HA 0.164 4.632 4.470 -0.003 0.000 0.232 72 S C 0.625 175.306 174.600 0.136 0.000 1.070 72 S CA -0.023 58.233 58.200 0.094 0.000 0.923 72 S CB 0.803 64.031 63.200 0.045 0.000 0.806 72 S HN 0.093 nan 8.310 nan 0.000 0.506 73 I N 2.314 122.933 120.570 0.083 0.000 2.354 73 I HA 0.361 4.529 4.170 -0.003 0.000 0.286 73 I C 1.255 177.375 176.117 0.005 0.000 1.007 73 I CA -0.331 61.016 61.300 0.078 0.000 1.167 73 I CB 0.641 38.732 38.000 0.152 0.000 1.320 73 I HN 0.226 nan 8.210 nan 0.000 0.458 74 G N 4.375 113.128 108.800 -0.080 0.000 2.777 74 G HA2 0.409 4.367 3.960 -0.003 0.000 0.211 74 G HA3 0.409 4.367 3.960 -0.003 0.000 0.211 74 G C 0.586 175.442 174.900 -0.073 0.000 1.149 74 G CA 0.406 45.455 45.100 -0.086 0.000 0.785 74 G HN 0.770 nan 8.290 nan 0.000 0.536 75 G N -1.714 107.051 108.800 -0.058 0.000 2.523 75 G HA2 0.483 4.441 3.960 -0.003 0.000 0.291 75 G HA3 0.483 4.441 3.960 -0.003 0.000 0.291 75 G C -2.179 172.793 174.900 0.120 0.000 1.450 75 G CA -0.382 44.737 45.100 0.031 0.000 0.790 75 G HN 0.444 nan 8.290 nan 0.000 0.496 76 V N 0.554 120.621 119.914 0.256 0.000 2.760 76 V HA 0.514 4.632 4.120 -0.003 0.000 0.309 76 V C -0.416 175.825 176.094 0.244 0.000 1.077 76 V CA -0.630 61.792 62.300 0.203 0.000 0.910 76 V CB 1.964 33.824 31.823 0.061 0.000 1.008 76 V HN 0.704 nan 8.190 nan 0.000 0.424 77 I N 5.186 125.887 120.570 0.219 0.000 2.321 77 I HA 0.464 4.632 4.170 -0.003 0.000 0.291 77 I C -0.595 175.562 176.117 0.067 0.000 0.998 77 I CA -0.237 61.139 61.300 0.127 0.000 1.227 77 I CB 1.128 39.243 38.000 0.193 0.000 1.368 77 I HN 0.339 nan 8.210 nan 0.000 0.466 78 L N 5.654 126.857 121.223 -0.033 0.000 2.330 78 L HA 0.516 4.854 4.340 -0.003 0.000 0.271 78 L C -0.509 176.407 176.870 0.075 0.000 1.013 78 L CA -0.827 54.031 54.840 0.031 0.000 0.816 78 L CB 1.847 43.868 42.059 -0.063 0.000 1.287 78 L HN 0.379 nan 8.230 nan 0.000 0.435 79 F N 0.702 120.662 119.950 0.016 0.000 2.384 79 F HA 0.241 4.766 4.527 -0.003 0.000 0.338 79 F C 1.703 177.564 175.800 0.102 0.000 1.103 79 F CA -0.014 58.018 58.000 0.053 0.000 1.157 79 F CB 0.474 39.519 39.000 0.075 0.000 1.167 79 F HN 0.486 nan 8.300 nan 0.000 0.529 80 H N 3.831 122.458 119.070 -0.739 0.000 2.278 80 H HA -0.309 4.245 4.556 -0.003 0.000 0.287 80 H C 1.949 177.120 175.328 -0.261 0.000 1.107 80 H CA 2.822 58.602 56.048 -0.446 0.000 1.192 80 H CB -0.048 29.468 29.762 -0.410 0.000 1.346 80 H HN 0.884 nan 8.280 nan 0.000 0.478 81 E N -0.214 119.755 120.200 -0.384 0.000 2.049 81 E HA -0.182 4.166 4.350 -0.003 0.000 0.198 81 E C 2.063 178.698 176.600 0.058 0.000 1.007 81 E CA 2.219 58.611 56.400 -0.012 0.000 0.809 81 E CB -0.504 29.296 29.700 0.166 0.000 0.749 81 E HN 0.441 nan 8.360 nan 0.000 0.450 82 T N 1.773 116.400 114.554 0.123 0.000 2.759 82 T HA -0.169 4.179 4.350 -0.003 0.000 0.269 82 T C 1.836 176.565 174.700 0.048 0.000 1.042 82 T CA 1.286 63.516 62.100 0.217 0.000 1.140 82 T CB -0.430 68.622 68.868 0.307 0.000 0.864 82 T HN 0.161 nan 8.240 nan 0.000 0.455 83 L N 0.326 121.438 121.223 -0.185 0.000 2.263 83 L HA -0.109 4.229 4.340 -0.003 0.000 0.216 83 L C 1.115 177.596 176.870 -0.649 0.000 1.111 83 L CA 1.618 56.169 54.840 -0.482 0.000 0.773 83 L CB -0.592 40.985 42.059 -0.802 0.000 0.906 83 L HN 0.383 nan 8.230 nan 0.000 0.439 84 Y N -1.728 118.503 120.300 -0.115 0.000 2.557 84 Y HA 0.321 4.869 4.550 -0.003 0.000 0.247 84 Y C 0.851 176.675 175.900 -0.126 0.000 1.164 84 Y CA -0.680 57.346 58.100 -0.123 0.000 1.218 84 Y CB 0.063 38.429 38.460 -0.158 0.000 1.210 84 Y HN 0.167 nan 8.280 nan 0.000 0.529 85 Q N 1.197 120.968 119.800 -0.049 0.000 2.306 85 Q HA 0.348 4.686 4.340 -0.003 0.000 0.241 85 Q C -0.583 175.039 176.000 -0.631 0.000 0.948 85 Q CA -0.222 55.449 55.803 -0.221 0.000 0.886 85 Q CB 1.327 30.001 28.738 -0.107 0.000 1.227 85 Q HN 0.181 nan 8.270 nan 0.000 0.457 86 K N 0.587 120.627 120.400 -0.600 0.000 2.295 86 K HA 0.298 4.616 4.320 -0.003 0.000 0.239 86 K C -0.718 175.491 176.600 -0.651 0.000 0.991 86 K CA -0.899 55.019 56.287 -0.615 0.000 0.845 86 K CB 1.136 33.480 32.500 -0.260 0.000 1.197 86 K HN 0.409 nan 8.250 nan 0.000 0.441 87 D N 0.026 120.210 120.400 -0.360 0.000 2.232 87 D HA -0.030 4.608 4.640 -0.003 0.000 0.242 87 D C 0.604 176.893 176.300 -0.019 0.000 1.330 87 D CA 0.463 54.443 54.000 -0.033 0.000 0.954 87 D CB 0.439 41.237 40.800 -0.003 0.000 1.202 87 D HN 0.339 nan 8.370 nan 0.000 0.530 88 S N -0.671 115.054 115.700 0.041 0.000 2.660 88 S HA -0.061 4.407 4.470 -0.003 0.000 0.228 88 S C 0.757 175.366 174.600 0.014 0.000 0.966 88 S CA 0.444 58.661 58.200 0.028 0.000 0.940 88 S CB -0.052 63.175 63.200 0.045 0.000 0.773 88 S HN 0.294 nan 8.310 nan 0.000 0.535 89 Q N -0.631 119.172 119.800 0.004 0.000 2.084 89 Q HA 0.294 4.632 4.340 -0.003 0.000 0.230 89 Q C 0.909 176.900 176.000 -0.015 0.000 0.806 89 Q CA 0.109 55.913 55.803 0.002 0.000 1.083 89 Q CB 1.013 29.758 28.738 0.011 0.000 1.208 89 Q HN 0.429 nan 8.270 nan 0.000 0.462 90 G N 2.277 111.054 108.800 -0.038 0.000 2.162 90 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.260 90 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.260 90 G C 0.160 175.026 174.900 -0.057 0.000 0.976 90 G CA 0.575 45.644 45.100 -0.051 0.000 0.655 90 G HN 0.241 nan 8.290 nan 0.000 0.533 91 K N 0.530 120.900 120.400 -0.049 0.000 2.258 91 K HA 0.564 4.882 4.320 -0.003 0.000 0.284 91 K C 0.847 177.393 176.600 -0.090 0.000 1.051 91 K CA -0.808 55.456 56.287 -0.040 0.000 0.923 91 K CB 0.239 32.739 32.500 -0.000 0.000 1.046 91 K HN 0.203 nan 8.250 nan 0.000 0.474 92 L N 5.821 126.991 121.223 -0.088 0.000 2.513 92 L HA -0.034 4.304 4.340 -0.003 0.000 0.272 92 L C 1.154 177.990 176.870 -0.057 0.000 1.187 92 L CA -0.354 54.404 54.840 -0.137 0.000 0.895 92 L CB 0.098 42.106 42.059 -0.085 0.000 1.147 92 L HN 0.762 nan 8.230 nan 0.000 0.483 93 F N 2.387 122.311 119.950 -0.043 0.000 2.063 93 F HA -0.310 4.216 4.527 -0.003 0.000 0.298 93 F C 2.554 178.214 175.800 -0.234 0.000 1.105 93 F CA 2.045 59.984 58.000 -0.102 0.000 1.215 93 F CB -0.775 38.162 39.000 -0.105 0.000 0.972 93 F HN 0.597 nan 8.300 nan 0.000 0.483 94 R N 0.429 120.903 120.500 -0.043 0.000 2.139 94 R HA -0.198 4.140 4.340 -0.003 0.000 0.243 94 R C 1.692 177.937 176.300 -0.093 0.000 1.145 94 R CA 1.942 57.956 56.100 -0.143 0.000 0.976 94 R CB -0.607 29.585 30.300 -0.179 0.000 0.866 94 R HN 0.240 nan 8.270 nan 0.000 0.449 95 N N 0.731 119.402 118.700 -0.049 0.000 2.333 95 N HA 0.015 4.753 4.740 -0.003 0.000 0.178 95 N C 1.892 177.396 175.510 -0.009 0.000 1.018 95 N CA 1.015 54.048 53.050 -0.028 0.000 0.882 95 N CB -0.056 38.420 38.487 -0.019 0.000 0.984 95 N HN 0.253 nan 8.380 nan 0.000 0.434 96 I N 1.279 121.858 120.570 0.015 0.000 2.127 96 I HA -0.279 3.889 4.170 -0.003 0.000 0.241 96 I C 2.075 178.194 176.117 0.004 0.000 1.075 96 I CA 1.033 62.356 61.300 0.040 0.000 1.334 96 I CB -0.208 37.862 38.000 0.116 0.000 1.040 96 I HN 0.071 nan 8.210 nan 0.000 0.405 97 L N 0.281 121.468 121.223 -0.060 0.000 2.012 97 L HA -0.256 4.083 4.340 -0.003 0.000 0.210 97 L C 2.576 179.423 176.870 -0.039 0.000 1.073 97 L CA 1.605 56.396 54.840 -0.081 0.000 0.748 97 L CB -0.676 41.254 42.059 -0.215 0.000 0.891 97 L HN 0.204 nan 8.230 nan 0.000 0.431 98 K N 0.021 120.395 120.400 -0.044 0.000 2.103 98 K HA -0.200 4.118 4.320 -0.003 0.000 0.207 98 K C 1.939 178.536 176.600 -0.005 0.000 1.048 98 K CA 1.455 57.729 56.287 -0.021 0.000 0.930 98 K CB -0.108 32.378 32.500 -0.023 0.000 0.716 98 K HN 0.409 nan 8.250 nan 0.000 0.444 99 E N 0.676 120.875 120.200 -0.002 0.000 2.285 99 E HA -0.102 4.246 4.350 -0.003 0.000 0.194 99 E C 0.700 177.308 176.600 0.013 0.000 0.997 99 E CA 0.709 57.113 56.400 0.007 0.000 0.845 99 E CB 0.202 29.909 29.700 0.010 0.000 0.782 99 E HN 0.267 nan 8.360 nan 0.000 0.491 100 K N 0.048 120.457 120.400 0.016 0.000 2.627 100 K HA 0.184 4.502 4.320 -0.003 0.000 0.212 100 K C 0.625 177.237 176.600 0.019 0.000 1.041 100 K CA 0.400 56.700 56.287 0.023 0.000 1.205 100 K CB 0.524 33.045 32.500 0.035 0.000 0.936 100 K HN 0.118 nan 8.250 nan 0.000 0.489 101 G N 1.906 110.714 108.800 0.013 0.000 2.176 101 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.252 101 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.252 101 G C -0.044 174.864 174.900 0.014 0.000 1.024 101 G CA -0.154 44.953 45.100 0.012 0.000 0.755 101 G HN 0.386 nan 8.290 nan 0.000 0.507 102 I N 0.453 121.032 120.570 0.015 0.000 2.378 102 I HA 0.369 4.537 4.170 -0.003 0.000 0.291 102 I C 0.742 176.878 176.117 0.031 0.000 0.992 102 I CA -1.280 60.033 61.300 0.022 0.000 1.154 102 I CB 1.847 39.862 38.000 0.025 0.000 1.315 102 I HN -0.133 nan 8.210 nan 0.000 0.448 103 V N 7.024 126.975 119.914 0.063 0.000 2.637 103 V HA 0.161 4.279 4.120 -0.003 0.000 0.296 103 V C 0.318 176.560 176.094 0.247 0.000 1.046 103 V CA -0.361 62.018 62.300 0.131 0.000 1.066 103 V CB 1.359 33.276 31.823 0.157 0.000 0.968 103 V HN 0.409 nan 8.190 nan 0.000 0.483 104 V N 3.605 123.594 119.914 0.126 0.000 2.581 104 V HA 0.861 4.979 4.120 -0.003 0.000 0.303 104 V C 0.595 176.443 176.094 -0.410 0.000 1.041 104 V CA -0.101 62.172 62.300 -0.045 0.000 0.907 104 V CB 1.775 33.508 31.823 -0.151 0.000 0.994 104 V HN 1.039 nan 8.190 nan 0.000 0.442 105 G N 2.742 111.044 108.800 -0.830 0.000 2.533 105 G HA2 0.724 4.682 3.960 -0.003 0.000 0.304 105 G HA3 0.724 4.682 3.960 -0.003 0.000 0.304 105 G C -1.809 172.636 174.900 -0.759 0.000 1.263 105 G CA -0.592 43.511 45.100 -1.661 0.000 0.964 105 G HN 0.553 nan 8.290 nan 0.000 0.479 106 I N 0.194 120.377 120.570 -0.645 0.000 2.465 106 I HA 0.438 4.606 4.170 -0.003 0.000 0.291 106 I C 0.273 176.246 176.117 -0.240 0.000 1.014 106 I CA -1.278 59.748 61.300 -0.458 0.000 1.093 106 I CB 1.778 39.298 38.000 -0.800 0.000 1.267 106 I HN 0.430 nan 8.210 nan 0.000 0.431 107 K N 6.429 126.772 120.400 -0.095 0.000 2.472 107 K HA 0.105 4.423 4.320 -0.003 0.000 0.280 107 K C 0.011 176.612 176.600 0.001 0.000 1.028 107 K CA 0.384 56.676 56.287 0.008 0.000 1.045 107 K CB 0.424 32.997 32.500 0.121 0.000 0.902 107 K HN 0.785 nan 8.250 nan 0.000 0.478 108 L N 2.932 124.187 121.223 0.055 0.000 2.609 108 L HA 0.063 4.402 4.340 -0.003 0.000 0.230 108 L C 0.407 177.294 176.870 0.029 0.000 1.087 108 L CA -0.283 54.642 54.840 0.142 0.000 0.874 108 L CB 0.029 42.314 42.059 0.377 0.000 1.114 108 L HN 0.745 nan 8.230 nan 0.000 0.488 109 D N -0.734 119.521 120.400 -0.242 0.000 2.369 109 D HA -0.013 4.625 4.640 -0.003 0.000 0.241 109 D C 0.370 176.429 176.300 -0.402 0.000 1.271 109 D CA -0.286 53.263 54.000 -0.752 0.000 0.942 109 D CB 0.582 40.561 40.800 -1.369 0.000 1.129 109 D HN -0.083 nan 8.370 nan 0.000 0.476 110 Q N -0.719 118.812 119.800 -0.448 0.000 2.106 110 Q HA 0.358 4.696 4.340 -0.003 0.000 0.273 110 Q C -0.246 175.643 176.000 -0.186 0.000 0.853 110 Q CA 0.003 55.684 55.803 -0.202 0.000 1.118 110 Q CB 0.528 29.202 28.738 -0.107 0.000 1.240 110 Q HN 0.815 nan 8.270 nan 0.000 0.445 111 G N -0.958 107.688 108.800 -0.257 0.000 2.685 111 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.387 111 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.387 111 G C -0.074 174.725 174.900 -0.169 0.000 1.324 111 G CA -0.725 44.269 45.100 -0.178 0.000 0.878 111 G HN 0.415 nan 8.290 nan 0.000 0.527 112 G N -0.902 107.835 108.800 -0.106 0.000 2.451 112 G HA2 0.905 4.863 3.960 -0.003 0.000 0.303 112 G HA3 0.905 4.863 3.960 -0.003 0.000 0.303 112 G C 0.056 174.932 174.900 -0.039 0.000 1.166 112 G CA 0.592 45.650 45.100 -0.070 0.000 0.884 112 G HN 2.163 nan 8.290 nan 0.000 0.514 113 A N 2.181 124.990 122.820 -0.019 0.000 2.427 113 A HA 0.813 5.131 4.320 -0.003 0.000 0.298 113 A C -2.814 174.772 177.584 0.003 0.000 1.036 113 A CA -1.380 50.654 52.037 -0.003 0.000 0.701 113 A CB 2.212 21.217 19.000 0.009 0.000 1.250 113 A HN 0.538 nan 8.150 nan 0.000 0.412 114 P HA 0.240 nan 4.420 nan 0.000 0.276 114 P C -0.898 176.408 177.300 0.010 0.000 1.235 114 P CA -0.123 62.980 63.100 0.005 0.000 0.772 114 P CB 0.925 32.627 31.700 0.003 0.000 0.871 115 L N 3.720 124.949 121.223 0.011 0.000 2.314 115 L HA 0.390 4.728 4.340 -0.003 0.000 0.275 115 L C 0.786 177.664 176.870 0.012 0.000 1.068 115 L CA -0.927 53.921 54.840 0.014 0.000 0.894 115 L CB -0.368 41.701 42.059 0.016 0.000 1.275 115 L HN 0.432 nan 8.230 nan 0.000 0.432 116 A N 2.662 125.489 122.820 0.011 0.000 2.507 116 A HA 0.468 4.786 4.320 -0.003 0.000 0.235 116 A C 1.332 178.922 177.584 0.010 0.000 1.070 116 A CA 0.593 52.636 52.037 0.010 0.000 0.768 116 A CB -0.154 18.851 19.000 0.010 0.000 1.011 116 A HN 1.438 nan 8.150 nan 0.000 0.502 117 G N 0.310 109.115 108.800 0.010 0.000 2.143 117 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.249 117 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.249 117 G C 0.321 175.227 174.900 0.011 0.000 0.981 117 G CA 0.610 45.716 45.100 0.010 0.000 0.665 117 G HN 1.220 nan 8.290 nan 0.000 0.528 118 T N -0.255 114.306 114.554 0.011 0.000 2.924 118 T HA 0.527 4.875 4.350 -0.003 0.000 0.291 118 T C -0.092 174.614 174.700 0.010 0.000 1.045 118 T CA -0.368 61.739 62.100 0.011 0.000 1.015 118 T CB 1.348 70.223 68.868 0.012 0.000 1.103 118 T HN 0.271 nan 8.240 nan 0.000 0.496 119 N N 2.081 120.787 118.700 0.011 0.000 2.508 119 N HA 0.105 4.843 4.740 -0.003 0.000 0.253 119 N C 0.043 175.558 175.510 0.008 0.000 1.145 119 N CA 0.080 53.136 53.050 0.010 0.000 0.973 119 N CB -0.554 37.940 38.487 0.011 0.000 1.305 119 N HN 0.625 nan 8.380 nan 0.000 0.506 120 K N 0.250 120.654 120.400 0.007 0.000 3.048 120 K HA -0.255 4.063 4.320 -0.003 0.000 0.274 120 K C -0.500 176.103 176.600 0.004 0.000 1.098 120 K CA 0.991 57.281 56.287 0.005 0.000 0.807 120 K CB -1.034 31.468 32.500 0.004 0.000 1.217 120 K HN 0.697 nan 8.250 nan 0.000 0.477 121 E N 0.453 120.656 120.200 0.006 0.000 2.312 121 E HA 0.350 4.699 4.350 -0.003 0.000 0.259 121 E C 0.593 177.197 176.600 0.006 0.000 1.122 121 E CA -0.058 56.346 56.400 0.006 0.000 0.922 121 E CB 1.083 30.788 29.700 0.009 0.000 1.109 121 E HN 0.311 nan 8.360 nan 0.000 0.442 122 T N -1.912 112.646 114.554 0.007 0.000 2.841 122 T HA 0.547 4.895 4.350 -0.003 0.000 0.296 122 T C -0.252 174.460 174.700 0.019 0.000 1.166 122 T CA -0.901 61.204 62.100 0.008 0.000 1.007 122 T CB 1.702 70.568 68.868 -0.003 0.000 1.253 122 T HN 0.355 nan 8.240 nan 0.000 0.511 123 T N 0.709 115.279 114.554 0.026 0.000 2.841 123 T HA 0.709 5.057 4.350 -0.003 0.000 0.276 123 T C -0.796 173.928 174.700 0.039 0.000 1.003 123 T CA -0.843 61.288 62.100 0.052 0.000 0.995 123 T CB 0.901 69.813 68.868 0.073 0.000 1.260 123 T HN 0.587 nan 8.240 nan 0.000 0.581 124 I N 1.655 122.286 120.570 0.101 0.000 2.436 124 I HA 0.335 4.503 4.170 -0.003 0.000 0.289 124 I C 0.254 176.407 176.117 0.059 0.000 1.010 124 I CA -0.766 60.541 61.300 0.013 0.000 1.098 124 I CB 1.587 39.586 38.000 -0.001 0.000 1.266 124 I HN 0.674 nan 8.210 nan 0.000 0.434 125 Q N 3.311 123.082 119.800 -0.048 0.000 2.318 125 Q HA 0.624 4.962 4.340 -0.003 0.000 0.222 125 Q C 0.711 176.683 176.000 -0.047 0.000 1.003 125 Q CA -0.214 55.602 55.803 0.023 0.000 0.936 125 Q CB 1.183 29.916 28.738 -0.009 0.000 1.204 125 Q HN 0.945 nan 8.270 nan 0.000 0.524 126 G N -0.246 108.650 108.800 0.160 0.000 2.321 126 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.174 126 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.174 126 G C 0.336 175.457 174.900 0.368 0.000 1.008 126 G CA -0.393 44.821 45.100 0.190 0.000 0.739 126 G HN 0.478 nan 8.290 nan 0.000 0.502 127 L N 0.465 121.897 121.223 0.348 0.000 2.375 127 L HA 0.245 4.583 4.340 -0.003 0.000 0.215 127 L C 0.520 177.483 176.870 0.156 0.000 1.108 127 L CA 0.006 54.993 54.840 0.247 0.000 0.830 127 L CB -0.144 42.007 42.059 0.153 0.000 0.959 127 L HN 0.025 nan 8.230 nan 0.000 0.457 128 D N 1.442 121.918 120.400 0.127 0.000 2.434 128 D HA 0.183 4.821 4.640 -0.003 0.000 0.252 128 D C 1.219 177.564 176.300 0.075 0.000 1.185 128 D CA 1.267 55.316 54.000 0.081 0.000 0.886 128 D CB 0.982 41.820 40.800 0.062 0.000 1.148 128 D HN 0.305 nan 8.370 nan 0.000 0.483 129 G N 2.280 111.117 108.800 0.061 0.000 2.155 129 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.257 129 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.257 129 G C 1.009 175.950 174.900 0.068 0.000 0.983 129 G CA 0.463 45.592 45.100 0.048 0.000 0.676 129 G HN 0.509 nan 8.290 nan 0.000 0.528 130 L N 0.954 122.239 121.223 0.103 0.000 2.131 130 L HA 0.161 4.499 4.340 -0.003 0.000 0.210 130 L C 2.619 179.563 176.870 0.123 0.000 1.092 130 L CA 3.012 57.940 54.840 0.148 0.000 0.759 130 L CB -0.807 41.368 42.059 0.193 0.000 0.903 130 L HN 0.304 nan 8.230 nan 0.000 0.435 131 S N -0.687 115.063 115.700 0.083 0.000 2.356 131 S HA -0.179 4.289 4.470 -0.003 0.000 0.223 131 S C 1.754 176.385 174.600 0.052 0.000 1.032 131 S CA 1.473 59.710 58.200 0.063 0.000 1.005 131 S CB -0.141 63.083 63.200 0.040 0.000 0.867 131 S HN 0.621 nan 8.310 nan 0.000 0.449 132 E N 1.036 121.257 120.200 0.034 0.000 2.106 132 E HA -0.028 4.320 4.350 -0.003 0.000 0.192 132 E C 2.201 178.796 176.600 -0.009 0.000 0.984 132 E CA 0.845 57.250 56.400 0.009 0.000 0.806 132 E CB -0.210 29.488 29.700 -0.003 0.000 0.750 132 E HN 0.425 nan 8.360 nan 0.000 0.458 133 R N -0.054 120.449 120.500 0.005 0.000 2.081 133 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 133 R C 2.319 178.667 176.300 0.081 0.000 1.131 133 R CA 1.347 57.420 56.100 -0.045 0.000 0.960 133 R CB -0.710 29.636 30.300 0.076 0.000 0.856 133 R HN 0.228 nan 8.270 nan 0.000 0.436 134 C N 0.135 119.544 119.300 0.181 0.000 2.393 134 C HA -0.162 4.297 4.460 -0.003 0.000 0.276 134 C C 2.961 178.047 174.990 0.160 0.000 1.215 134 C CA 1.069 60.223 59.018 0.228 0.000 1.743 134 C CB -0.995 26.830 27.740 0.142 0.000 2.044 134 C HN 0.637 nan 8.230 nan 0.000 0.464 135 A N -0.413 122.455 122.820 0.080 0.000 1.933 135 A HA -0.253 4.065 4.320 -0.003 0.000 0.218 135 A C 2.028 179.638 177.584 0.042 0.000 1.175 135 A CA 2.191 54.259 52.037 0.052 0.000 0.628 135 A CB -0.710 18.306 19.000 0.026 0.000 0.814 135 A HN 0.653 nan 8.150 nan 0.000 0.444 136 Q N -1.267 118.530 119.800 -0.005 0.000 2.050 136 Q HA -0.189 4.150 4.340 -0.003 0.000 0.202 136 Q C 1.730 177.744 176.000 0.025 0.000 0.980 136 Q CA 2.089 57.862 55.803 -0.050 0.000 0.840 136 Q CB -0.555 28.093 28.738 -0.150 0.000 0.898 136 Q HN 0.669 nan 8.270 nan 0.000 0.424 137 Y N 0.264 120.606 120.300 0.071 0.000 2.242 137 Y HA -0.100 4.448 4.550 -0.003 0.000 0.291 137 Y C 2.170 178.074 175.900 0.007 0.000 1.137 137 Y CA 1.420 59.550 58.100 0.049 0.000 1.181 137 Y CB -0.439 38.044 38.460 0.040 0.000 0.989 137 Y HN 0.115 nan 8.280 nan 0.000 0.527 138 K N 0.954 121.462 120.400 0.181 0.000 2.044 138 K HA -0.200 4.118 4.320 -0.003 0.000 0.210 138 K C 1.823 178.464 176.600 0.067 0.000 1.049 138 K CA 1.790 58.133 56.287 0.092 0.000 0.927 138 K CB -0.203 32.339 32.500 0.071 0.000 0.713 138 K HN 0.162 nan 8.250 nan 0.000 0.443 139 K N -0.047 120.393 120.400 0.066 0.000 2.211 139 K HA -0.074 4.244 4.320 -0.003 0.000 0.203 139 K C 0.165 176.799 176.600 0.056 0.000 1.050 139 K CA 1.208 57.524 56.287 0.049 0.000 0.945 139 K CB 0.065 32.588 32.500 0.038 0.000 0.732 139 K HN 0.195 nan 8.250 nan 0.000 0.451 140 D N -0.055 120.397 120.400 0.087 0.000 2.538 140 D HA 0.107 4.745 4.640 -0.003 0.000 0.234 140 D C 0.670 176.977 176.300 0.011 0.000 1.191 140 D CA 0.223 54.271 54.000 0.081 0.000 0.828 140 D CB 0.435 41.337 40.800 0.171 0.000 0.981 140 D HN 0.337 nan 8.370 nan 0.000 0.490 141 G N -0.446 108.359 108.800 0.007 0.000 2.159 141 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.256 141 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.256 141 G C 0.366 175.238 174.900 -0.047 0.000 0.977 141 G CA 0.108 45.192 45.100 -0.026 0.000 0.652 141 G HN 0.336 nan 8.290 nan 0.000 0.531 142 V N 0.791 120.684 119.914 -0.036 0.000 2.481 142 V HA 0.495 4.613 4.120 -0.003 0.000 0.286 142 V C 0.633 176.698 176.094 -0.048 0.000 1.042 142 V CA 0.044 62.287 62.300 -0.095 0.000 0.928 142 V CB 1.740 33.463 31.823 -0.166 0.000 0.986 142 V HN 0.219 nan 8.190 nan 0.000 0.462 143 D N 2.198 122.566 120.400 -0.052 0.000 2.479 143 D HA 0.187 4.825 4.640 -0.003 0.000 0.221 143 D C -0.070 176.316 176.300 0.142 0.000 1.104 143 D CA 0.661 54.700 54.000 0.065 0.000 0.849 143 D CB 1.111 41.988 40.800 0.128 0.000 1.072 143 D HN 0.517 nan 8.370 nan 0.000 0.502 144 F N -0.429 119.513 119.950 -0.014 0.000 2.643 144 F HA 0.750 5.275 4.527 -0.003 0.000 0.314 144 F C -0.034 175.771 175.800 0.008 0.000 1.096 144 F CA -1.217 56.782 58.000 -0.002 0.000 0.953 144 F CB 1.195 40.193 39.000 -0.003 0.000 1.345 144 F HN -0.214 nan 8.300 nan 0.000 0.468 145 G N 0.630 109.519 108.800 0.149 0.000 2.667 145 G HA2 0.622 4.580 3.960 -0.003 0.000 0.310 145 G HA3 0.622 4.580 3.960 -0.003 0.000 0.310 145 G C -1.941 173.165 174.900 0.344 0.000 1.259 145 G CA -1.028 44.154 45.100 0.136 0.000 1.019 145 G HN 0.734 nan 8.290 nan 0.000 0.496 146 K N -0.189 120.414 120.400 0.338 0.000 2.535 146 K HA 0.282 4.600 4.320 -0.003 0.000 0.251 146 K C -2.359 174.356 176.600 0.190 0.000 0.942 146 K CA -0.711 55.756 56.287 0.301 0.000 0.798 146 K CB 2.442 35.054 32.500 0.187 0.000 1.267 146 K HN 0.599 nan 8.250 nan 0.000 0.434 147 W N 6.423 127.618 121.300 -0.176 0.000 2.802 147 W HA 0.345 5.003 4.660 -0.004 0.000 0.331 147 W C -1.393 174.981 176.519 -0.242 0.000 1.021 147 W CA -0.595 56.460 57.345 -0.483 0.000 1.259 147 W CB 1.086 29.608 29.460 -1.563 0.000 1.323 147 W HN 0.665 nan 8.180 nan 0.000 0.432 148 R N 4.470 124.792 120.500 -0.297 0.000 2.196 148 R HA 0.591 4.929 4.340 -0.003 0.000 0.340 148 R C -0.362 175.866 176.300 -0.121 0.000 1.043 148 R CA 0.006 56.027 56.100 -0.133 0.000 0.883 148 R CB 0.700 30.918 30.300 -0.138 0.000 1.078 148 R HN 0.407 nan 8.270 nan 0.000 0.462 149 A N 3.841 126.694 122.820 0.056 0.000 2.304 149 A HA 0.501 4.820 4.320 -0.003 0.000 0.301 149 A C -0.726 176.867 177.584 0.015 0.000 1.132 149 A CA -0.605 51.469 52.037 0.061 0.000 0.819 149 A CB 1.470 20.555 19.000 0.142 0.000 1.094 149 A HN 0.521 nan 8.150 nan 0.000 0.492 150 V N 3.166 123.080 119.914 0.001 0.000 2.409 150 V HA 0.409 4.527 4.120 -0.003 0.000 0.291 150 V C -0.517 175.578 176.094 0.002 0.000 1.020 150 V CA -0.168 62.130 62.300 -0.003 0.000 0.848 150 V CB 1.066 32.879 31.823 -0.017 0.000 0.990 150 V HN 0.747 nan 8.190 nan 0.000 0.430 151 L N 6.172 127.395 121.223 0.001 0.000 2.334 151 L HA 0.777 5.115 4.340 -0.003 0.000 0.273 151 L C 0.219 177.078 176.870 -0.018 0.000 1.013 151 L CA -0.471 54.365 54.840 -0.005 0.000 0.816 151 L CB 1.606 43.662 42.059 -0.004 0.000 1.278 151 L HN 0.724 nan 8.230 nan 0.000 0.431 152 R N 1.987 122.471 120.500 -0.026 0.000 2.912 152 R HA 0.718 5.057 4.340 -0.003 0.000 0.262 152 R C -1.194 175.052 176.300 -0.090 0.000 1.057 152 R CA -0.874 55.198 56.100 -0.047 0.000 0.981 152 R CB 1.561 31.848 30.300 -0.021 0.000 1.201 152 R HN 0.456 nan 8.270 nan 0.000 0.484 153 I N 1.478 121.947 120.570 -0.168 0.000 2.297 153 I HA 0.530 4.698 4.170 -0.003 0.000 0.291 153 I C -0.050 175.993 176.117 -0.122 0.000 1.033 153 I CA -0.131 61.017 61.300 -0.253 0.000 1.253 153 I CB 1.242 38.836 38.000 -0.677 0.000 1.396 153 I HN 0.909 nan 8.210 nan 0.000 0.476 154 A N 4.858 127.649 122.820 -0.049 0.000 2.573 154 A HA 0.326 4.644 4.320 -0.003 0.000 0.310 154 A C -1.373 176.225 177.584 0.023 0.000 1.142 154 A CA -0.673 51.365 52.037 0.003 0.000 0.620 154 A CB 0.630 19.635 19.000 0.008 0.000 1.382 154 A HN 0.509 nan 8.150 nan 0.000 0.545 155 D N 1.263 121.679 120.400 0.027 0.000 2.451 155 D HA 0.225 4.863 4.640 -0.003 0.000 0.254 155 D C 0.394 176.708 176.300 0.024 0.000 1.204 155 D CA 1.384 55.401 54.000 0.028 0.000 0.896 155 D CB -0.116 40.698 40.800 0.024 0.000 1.136 155 D HN 0.502 nan 8.370 nan 0.000 0.499 156 Q N 0.762 120.578 119.800 0.028 0.000 2.468 156 Q HA -0.236 4.102 4.340 -0.003 0.000 0.256 156 Q C -0.478 175.536 176.000 0.024 0.000 0.984 156 Q CA 0.770 56.589 55.803 0.026 0.000 1.110 156 Q CB -2.635 26.116 28.738 0.021 0.000 1.527 156 Q HN 0.516 nan 8.270 nan 0.000 0.535 157 C N -0.394 118.919 119.300 0.021 0.000 2.707 157 C HA 0.728 5.186 4.460 -0.003 0.000 0.313 157 C C -2.291 172.704 174.990 0.008 0.000 1.209 157 C CA -1.856 57.169 59.018 0.012 0.000 1.635 157 C CB 1.600 29.341 27.740 0.002 0.000 2.206 157 C HN 0.091 nan 8.230 nan 0.000 0.485 158 P HA 0.282 nan 4.420 nan 0.000 0.292 158 P C -0.164 177.155 177.300 0.031 0.000 1.287 158 P CA 0.276 63.385 63.100 0.015 0.000 0.800 158 P CB 1.113 32.819 31.700 0.010 0.000 0.945 159 S N 1.640 117.356 115.700 0.026 0.000 2.608 159 S HA 0.143 4.611 4.470 -0.003 0.000 0.261 159 S C 1.378 175.994 174.600 0.028 0.000 1.314 159 S CA -0.236 57.981 58.200 0.029 0.000 0.992 159 S CB -0.166 63.047 63.200 0.022 0.000 0.935 159 S HN 0.399 nan 8.310 nan 0.000 0.564 160 S N 0.690 116.407 115.700 0.029 0.000 2.348 160 S HA -0.122 4.346 4.470 -0.003 0.000 0.221 160 S C 1.791 176.403 174.600 0.020 0.000 1.033 160 S CA 1.072 59.287 58.200 0.025 0.000 1.010 160 S CB -0.876 62.339 63.200 0.025 0.000 0.891 160 S HN 0.645 nan 8.310 nan 0.000 0.442 161 L N 2.514 123.749 121.223 0.019 0.000 1.990 161 L HA -0.111 4.227 4.340 -0.003 0.000 0.213 161 L C 2.452 179.333 176.870 0.018 0.000 1.072 161 L CA 2.139 56.989 54.840 0.018 0.000 0.755 161 L CB -1.414 40.656 42.059 0.018 0.000 0.889 161 L HN 0.264 nan 8.230 nan 0.000 0.432 162 A N -0.405 122.426 122.820 0.018 0.000 1.917 162 A HA -0.234 4.085 4.320 -0.003 0.000 0.219 162 A C 2.329 179.923 177.584 0.017 0.000 1.182 162 A CA 2.320 54.368 52.037 0.018 0.000 0.633 162 A CB -0.954 18.056 19.000 0.016 0.000 0.819 162 A HN 0.572 nan 8.150 nan 0.000 0.448 163 I N -0.074 120.505 120.570 0.015 0.000 2.113 163 I HA -0.339 3.829 4.170 -0.003 0.000 0.238 163 I C 2.973 179.092 176.117 0.003 0.000 1.070 163 I CA 1.948 63.254 61.300 0.010 0.000 1.332 163 I CB -0.417 37.590 38.000 0.012 0.000 1.044 163 I HN 0.658 nan 8.210 nan 0.000 0.402 164 Q N 1.201 121.004 119.800 0.006 0.000 2.124 164 Q HA -0.291 4.047 4.340 -0.003 0.000 0.202 164 Q C 1.938 177.937 176.000 -0.002 0.000 0.977 164 Q CA 2.095 57.899 55.803 0.002 0.000 0.850 164 Q CB -0.320 28.424 28.738 0.009 0.000 0.901 164 Q HN 0.547 nan 8.270 nan 0.000 0.429 165 E N 1.345 121.550 120.200 0.009 0.000 2.046 165 E HA -0.154 4.194 4.350 -0.003 0.000 0.190 165 E C 1.743 178.350 176.600 0.011 0.000 0.982 165 E CA 1.743 58.151 56.400 0.014 0.000 0.800 165 E CB -0.335 29.380 29.700 0.024 0.000 0.756 165 E HN 0.430 nan 8.360 nan 0.000 0.449 166 N N 0.386 119.098 118.700 0.021 0.000 2.223 166 N HA -0.167 4.572 4.740 -0.003 0.000 0.185 166 N C 1.722 177.220 175.510 -0.021 0.000 1.016 166 N CA 1.341 54.415 53.050 0.040 0.000 0.863 166 N CB -0.241 38.278 38.487 0.053 0.000 0.983 166 N HN 0.362 nan 8.380 nan 0.000 0.429 167 A N 2.051 124.840 122.820 -0.051 0.000 1.902 167 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 167 A C 2.032 179.508 177.584 -0.180 0.000 1.181 167 A CA 1.231 53.203 52.037 -0.108 0.000 0.623 167 A CB -0.449 18.504 19.000 -0.078 0.000 0.818 167 A HN 0.327 nan 8.150 nan 0.000 0.443 168 N N 0.288 118.913 118.700 -0.125 0.000 2.188 168 N HA -0.106 4.633 4.740 -0.003 0.000 0.184 168 N C 1.991 177.350 175.510 -0.252 0.000 1.018 168 N CA 1.335 54.274 53.050 -0.184 0.000 0.858 168 N CB -0.366 38.098 38.487 -0.037 0.000 0.989 168 N HN 0.488 nan 8.380 nan 0.000 0.426 169 A N 1.792 124.511 122.820 -0.169 0.000 1.902 169 A HA -0.066 4.252 4.320 -0.003 0.000 0.217 169 A C 2.407 179.664 177.584 -0.546 0.000 1.181 169 A CA 0.878 52.770 52.037 -0.241 0.000 0.623 169 A CB -0.751 18.253 19.000 0.006 0.000 0.818 169 A HN 0.144 nan 8.150 nan 0.000 0.443 170 L N -0.753 120.204 121.223 -0.443 0.000 1.989 170 L HA -0.229 4.109 4.340 -0.003 0.000 0.211 170 L C 3.157 179.804 176.870 -0.372 0.000 1.071 170 L CA 1.222 55.780 54.840 -0.470 0.000 0.749 170 L CB -0.557 41.356 42.059 -0.244 0.000 0.890 170 L HN 0.448 nan 8.230 nan 0.000 0.431 171 A N -0.364 122.198 122.820 -0.430 0.000 1.873 171 A HA -0.248 4.070 4.320 -0.003 0.000 0.218 171 A C 2.368 179.686 177.584 -0.443 0.000 1.193 171 A CA 1.648 53.367 52.037 -0.529 0.000 0.629 171 A CB -0.531 17.832 19.000 -1.062 0.000 0.826 171 A HN 0.254 nan 8.150 nan 0.000 0.447 172 R N -1.515 118.729 120.500 -0.428 0.000 2.094 172 R HA -0.191 4.147 4.340 -0.003 0.000 0.239 172 R C 2.090 178.289 176.300 -0.169 0.000 1.137 172 R CA 1.974 57.966 56.100 -0.179 0.000 0.943 172 R CB -1.369 28.855 30.300 -0.126 0.000 0.850 172 R HN 0.776 nan 8.270 nan 0.000 0.433 173 Y N 1.044 121.066 120.300 -0.462 0.000 2.128 173 Y HA -0.229 4.319 4.550 -0.003 0.000 0.284 173 Y C 2.160 177.918 175.900 -0.238 0.000 1.154 173 Y CA 1.551 59.386 58.100 -0.442 0.000 1.149 173 Y CB -0.714 37.170 38.460 -0.960 0.000 0.976 173 Y HN 0.084 nan 8.280 nan 0.000 0.505 174 A N -0.601 121.897 122.820 -0.535 0.000 1.908 174 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 174 A C 2.560 179.948 177.584 -0.327 0.000 1.181 174 A CA 2.097 53.788 52.037 -0.576 0.000 0.627 174 A CB -1.511 17.313 19.000 -0.294 0.000 0.818 174 A HN 0.553 nan 8.150 nan 0.000 0.445 175 S N -0.504 115.083 115.700 -0.188 0.000 2.356 175 S HA -0.138 4.330 4.470 -0.003 0.000 0.223 175 S C 1.900 176.462 174.600 -0.063 0.000 1.032 175 S CA 1.543 59.704 58.200 -0.065 0.000 1.005 175 S CB -0.493 62.721 63.200 0.024 0.000 0.867 175 S HN 0.484 nan 8.310 nan 0.000 0.449 176 I N 0.847 121.370 120.570 -0.079 0.000 2.226 176 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 176 I C 2.574 178.656 176.117 -0.059 0.000 1.100 176 I CA 0.855 62.130 61.300 -0.041 0.000 1.374 176 I CB -0.490 37.505 38.000 -0.009 0.000 1.057 176 I HN 0.412 nan 8.210 nan 0.000 0.413 177 C N 0.386 119.594 119.300 -0.153 0.000 2.385 177 C HA -0.239 4.219 4.460 -0.003 0.000 0.275 177 C C 2.855 177.810 174.990 -0.059 0.000 1.207 177 C CA 1.163 60.108 59.018 -0.121 0.000 1.760 177 C CB -1.182 26.383 27.740 -0.291 0.000 2.051 177 C HN 0.527 nan 8.230 nan 0.000 0.467 178 Q N -0.545 119.217 119.800 -0.063 0.000 2.124 178 Q HA -0.243 4.095 4.340 -0.003 0.000 0.202 178 Q C 2.177 178.173 176.000 -0.006 0.000 0.977 178 Q CA 1.341 57.136 55.803 -0.013 0.000 0.850 178 Q CB -0.305 28.442 28.738 0.016 0.000 0.901 178 Q HN 0.585 nan 8.270 nan 0.000 0.429 179 Q N 0.555 120.350 119.800 -0.009 0.000 2.291 179 Q HA -0.037 4.301 4.340 -0.003 0.000 0.205 179 Q C 0.410 176.412 176.000 0.004 0.000 0.970 179 Q CA 0.979 56.781 55.803 -0.002 0.000 0.876 179 Q CB 0.264 29.003 28.738 0.003 0.000 0.935 179 Q HN 0.314 nan 8.270 nan 0.000 0.455 180 N N -1.424 117.282 118.700 0.010 0.000 2.338 180 N HA 0.196 4.935 4.740 -0.003 0.000 0.251 180 N C 0.088 175.615 175.510 0.028 0.000 1.199 180 N CA 0.581 53.645 53.050 0.022 0.000 0.879 180 N CB 1.295 39.805 38.487 0.038 0.000 1.159 180 N HN 0.264 nan 8.380 nan 0.000 0.514 181 G N 1.008 109.820 108.800 0.021 0.000 2.168 181 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.263 181 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.263 181 G C 0.108 175.034 174.900 0.043 0.000 0.977 181 G CA 0.270 45.387 45.100 0.029 0.000 0.659 181 G HN 0.301 nan 8.290 nan 0.000 0.533 182 L N -0.118 121.130 121.223 0.042 0.000 2.399 182 L HA 0.606 4.944 4.340 -0.003 0.000 0.265 182 L C 0.708 177.620 176.870 0.070 0.000 1.089 182 L CA -1.054 53.821 54.840 0.058 0.000 0.802 182 L CB 1.618 43.701 42.059 0.039 0.000 1.180 182 L HN -0.079 nan 8.230 nan 0.000 0.454 183 V N 3.207 123.198 119.914 0.129 0.000 2.370 183 V HA 0.257 4.375 4.120 -0.003 0.000 0.279 183 V C -2.069 174.104 176.094 0.131 0.000 1.029 183 V CA -1.567 60.801 62.300 0.113 0.000 0.870 183 V CB 1.544 33.436 31.823 0.115 0.000 0.984 183 V HN 0.565 nan 8.190 nan 0.000 0.451 184 P HA 0.265 nan 4.420 nan 0.000 0.281 184 P C -0.398 176.977 177.300 0.126 0.000 1.286 184 P CA 0.010 63.101 63.100 -0.015 0.000 0.772 184 P CB 0.614 32.138 31.700 -0.293 0.000 0.862 185 I N 4.552 125.285 120.570 0.272 0.000 2.291 185 I HA 0.080 4.249 4.170 -0.003 0.000 0.292 185 I C 0.369 176.625 176.117 0.232 0.000 1.064 185 I CA -0.747 60.667 61.300 0.190 0.000 1.269 185 I CB 1.079 39.211 38.000 0.220 0.000 1.418 185 I HN 0.017 nan 8.210 nan 0.000 0.485 186 V N 7.094 127.096 119.914 0.146 0.000 2.479 186 V HA 0.010 4.128 4.120 -0.003 0.000 0.281 186 V C 0.618 176.760 176.094 0.080 0.000 1.031 186 V CA -0.039 62.337 62.300 0.126 0.000 1.038 186 V CB 0.807 32.617 31.823 -0.022 0.000 0.981 186 V HN 0.707 nan 8.190 nan 0.000 0.478 187 E N 7.885 128.148 120.200 0.105 0.000 2.376 187 E HA 0.335 4.683 4.350 -0.003 0.000 0.236 187 E C -2.578 174.056 176.600 0.057 0.000 0.962 187 E CA -1.968 54.472 56.400 0.066 0.000 0.768 187 E CB 1.287 31.028 29.700 0.069 0.000 1.236 187 E HN 0.473 nan 8.360 nan 0.000 0.431 188 P HA 0.135 nan 4.420 nan 0.000 0.234 188 P C -0.902 176.410 177.300 0.019 0.000 1.799 188 P CA -0.225 62.887 63.100 0.020 0.000 1.118 188 P CB 0.188 31.885 31.700 -0.004 0.000 1.827 189 E N 2.285 122.499 120.200 0.023 0.000 2.313 189 E HA 0.200 4.548 4.350 -0.003 0.000 0.276 189 E C -0.842 175.767 176.600 0.016 0.000 1.031 189 E CA -0.688 55.726 56.400 0.023 0.000 0.857 189 E CB 0.776 30.491 29.700 0.026 0.000 1.040 189 E HN 0.006 nan 8.360 nan 0.000 0.408 190 V N 6.628 126.552 119.914 0.017 0.000 2.322 190 V HA 0.075 4.193 4.120 -0.003 0.000 0.258 190 V C 0.293 176.391 176.094 0.008 0.000 1.074 190 V CA -0.620 61.681 62.300 0.001 0.000 0.909 190 V CB -0.005 31.812 31.823 -0.010 0.000 1.090 190 V HN 0.730 nan 8.190 nan 0.000 0.486 191 I N 9.266 129.841 120.570 0.008 0.000 3.017 191 I HA -0.008 4.160 4.170 -0.003 0.000 0.310 191 I C -0.746 175.402 176.117 0.052 0.000 1.220 191 I CA -1.137 60.178 61.300 0.026 0.000 1.450 191 I CB 0.392 38.404 38.000 0.019 0.000 1.317 191 I HN 0.440 nan 8.210 nan 0.000 0.570 192 P HA 0.074 nan 4.420 nan 0.000 0.261 192 P C -0.354 177.038 177.300 0.153 0.000 1.268 192 P CA -0.140 63.008 63.100 0.080 0.000 0.833 192 P CB 0.103 31.749 31.700 -0.089 0.000 1.231 193 D N 1.218 121.711 120.400 0.155 0.000 2.506 193 D HA 0.330 4.968 4.640 -0.003 0.000 0.234 193 D C 1.394 177.818 176.300 0.207 0.000 1.143 193 D CA 1.834 55.933 54.000 0.165 0.000 0.871 193 D CB -0.159 40.703 40.800 0.104 0.000 1.190 193 D HN 0.256 nan 8.370 nan 0.000 0.459 194 G N 1.709 110.598 108.800 0.148 0.000 2.612 194 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.686 194 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.686 194 G C 0.234 175.154 174.900 0.032 0.000 1.274 194 G CA -0.444 44.741 45.100 0.143 0.000 0.849 194 G HN 0.416 nan 8.290 nan 0.000 0.595 195 D N 0.215 120.651 120.400 0.061 0.000 2.378 195 D HA -0.021 4.618 4.640 -0.003 0.000 0.222 195 D C 1.578 177.857 176.300 -0.034 0.000 0.980 195 D CA 1.139 55.146 54.000 0.012 0.000 0.907 195 D CB -0.244 40.606 40.800 0.083 0.000 0.899 195 D HN 0.643 nan 8.370 nan 0.000 0.527 196 H N -0.192 118.896 119.070 0.031 0.000 2.745 196 H HA 0.194 4.747 4.556 -0.004 0.000 0.373 196 H C 0.187 175.551 175.328 0.061 0.000 1.226 196 H CA -0.178 55.904 56.048 0.056 0.000 1.435 196 H CB 0.405 30.136 29.762 -0.053 0.000 1.461 196 H HN -0.014 nan 8.280 nan 0.000 0.616 197 D N 0.496 121.004 120.400 0.179 0.000 2.539 197 D HA 0.054 4.692 4.640 -0.003 0.000 0.276 197 D C 1.415 177.781 176.300 0.110 0.000 1.206 197 D CA -0.857 53.212 54.000 0.114 0.000 1.081 197 D CB 0.684 41.603 40.800 0.198 0.000 1.142 197 D HN 0.398 nan 8.370 nan 0.000 0.595 198 L N -0.410 120.808 121.223 -0.009 0.000 1.989 198 L HA -0.113 4.225 4.340 -0.003 0.000 0.211 198 L C 2.055 178.958 176.870 0.055 0.000 1.071 198 L CA 1.904 56.671 54.840 -0.122 0.000 0.749 198 L CB -0.933 40.919 42.059 -0.345 0.000 0.890 198 L HN 0.636 nan 8.230 nan 0.000 0.431 199 E N -1.545 118.730 120.200 0.125 0.000 2.153 199 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 199 E C 2.134 178.870 176.600 0.226 0.000 0.988 199 E CA 1.145 57.638 56.400 0.156 0.000 0.811 199 E CB -0.140 29.642 29.700 0.138 0.000 0.746 199 E HN 0.648 nan 8.360 nan 0.000 0.466 200 H N 0.715 119.851 119.070 0.111 0.000 2.276 200 H HA -0.107 4.452 4.556 0.005 0.000 0.301 200 H C 2.403 177.805 175.328 0.123 0.000 1.073 200 H CA 1.765 57.871 56.048 0.097 0.000 1.311 200 H CB -0.999 28.817 29.762 0.089 0.000 1.379 200 H HN 0.287 nan 8.280 nan 0.000 0.494 201 C N 1.063 120.476 119.300 0.188 0.000 2.413 201 C HA -0.149 4.309 4.460 -0.003 0.000 0.276 201 C C 2.813 177.870 174.990 0.111 0.000 1.248 201 C CA 1.892 60.954 59.018 0.074 0.000 1.742 201 C CB -1.244 26.569 27.740 0.122 0.000 2.017 201 C HN 0.773 nan 8.230 nan 0.000 0.481 202 Q N -1.719 118.164 119.800 0.138 0.000 2.226 202 Q HA -0.254 4.084 4.340 -0.003 0.000 0.204 202 Q C 1.947 178.042 176.000 0.158 0.000 0.975 202 Q CA 2.011 57.889 55.803 0.126 0.000 0.866 202 Q CB -0.459 28.350 28.738 0.118 0.000 0.915 202 Q HN 0.916 nan 8.270 nan 0.000 0.440 203 Y N -0.731 119.625 120.300 0.094 0.000 2.365 203 Y HA -0.050 4.501 4.550 0.002 0.000 0.293 203 Y C 1.734 177.680 175.900 0.076 0.000 1.119 203 Y CA 0.912 59.067 58.100 0.092 0.000 1.203 203 Y CB 0.287 38.818 38.460 0.119 0.000 1.026 203 Y HN -0.046 nan 8.280 nan 0.000 0.549 204 V N -0.528 119.554 119.914 0.279 0.000 2.488 204 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 204 V C 2.115 178.233 176.094 0.040 0.000 1.046 204 V CA 2.219 64.607 62.300 0.147 0.000 1.053 204 V CB -0.683 31.196 31.823 0.093 0.000 0.679 204 V HN 0.434 nan 8.190 nan 0.000 0.458 205 T N 0.066 114.647 114.554 0.045 0.000 2.867 205 T HA -0.178 4.170 4.350 -0.003 0.000 0.268 205 T C 1.705 176.410 174.700 0.009 0.000 1.057 205 T CA 1.537 63.654 62.100 0.029 0.000 1.136 205 T CB -0.187 68.708 68.868 0.046 0.000 0.874 205 T HN 0.618 nan 8.240 nan 0.000 0.466 206 E N 0.906 121.097 120.200 -0.016 0.000 2.208 206 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 206 E C 2.179 178.731 176.600 -0.081 0.000 0.988 206 E CA 0.750 57.119 56.400 -0.051 0.000 0.828 206 E CB -0.046 29.609 29.700 -0.074 0.000 0.763 206 E HN 0.492 nan 8.360 nan 0.000 0.478 207 K N 1.201 121.535 120.400 -0.110 0.000 2.076 207 K HA -0.065 4.253 4.320 -0.003 0.000 0.204 207 K C 2.020 178.603 176.600 -0.029 0.000 1.051 207 K CA 0.776 57.008 56.287 -0.092 0.000 0.949 207 K CB 0.073 32.498 32.500 -0.124 0.000 0.726 207 K HN -0.075 nan 8.250 nan 0.000 0.443 208 V N 2.083 121.990 119.914 -0.011 0.000 2.324 208 V HA -0.264 3.854 4.120 -0.003 0.000 0.250 208 V C 2.333 178.434 176.094 0.012 0.000 1.060 208 V CA 1.753 64.053 62.300 0.001 0.000 1.042 208 V CB -0.437 31.389 31.823 0.004 0.000 0.650 208 V HN 0.325 nan 8.190 nan 0.000 0.450 209 L N -0.215 121.027 121.223 0.033 0.000 2.179 209 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 209 L C 2.628 179.580 176.870 0.137 0.000 1.096 209 L CA 1.127 56.028 54.840 0.102 0.000 0.779 209 L CB -0.669 41.459 42.059 0.113 0.000 0.922 209 L HN 0.322 nan 8.230 nan 0.000 0.443 210 A N 0.124 122.981 122.820 0.061 0.000 1.968 210 A HA -0.056 4.263 4.320 -0.003 0.000 0.217 210 A C 2.534 180.155 177.584 0.062 0.000 1.169 210 A CA 1.423 53.500 52.037 0.066 0.000 0.638 210 A CB -0.502 18.505 19.000 0.012 0.000 0.812 210 A HN 0.353 nan 8.150 nan 0.000 0.446 211 A N -0.366 122.469 122.820 0.025 0.000 1.858 211 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 211 A C 2.204 179.772 177.584 -0.026 0.000 1.190 211 A CA 1.741 53.779 52.037 0.002 0.000 0.617 211 A CB -1.085 17.911 19.000 -0.006 0.000 0.827 211 A HN 0.373 nan 8.150 nan 0.000 0.443 212 V N -1.362 118.519 119.914 -0.055 0.000 2.282 212 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 212 V C 2.412 178.338 176.094 -0.280 0.000 1.057 212 V CA 2.369 64.551 62.300 -0.197 0.000 1.032 212 V CB -0.992 30.667 31.823 -0.273 0.000 0.645 212 V HN 0.689 nan 8.190 nan 0.000 0.447 213 Y N -0.102 120.178 120.300 -0.034 0.000 2.286 213 Y HA -0.113 4.434 4.550 -0.004 0.000 0.293 213 Y C 2.422 178.312 175.900 -0.017 0.000 1.124 213 Y CA 1.628 59.712 58.100 -0.027 0.000 1.178 213 Y CB -0.275 38.171 38.460 -0.022 0.000 1.010 213 Y HN 0.152 nan 8.280 nan 0.000 0.536 214 K N 1.023 121.483 120.400 0.101 0.000 2.057 214 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 214 K C 2.100 178.718 176.600 0.030 0.000 1.049 214 K CA 1.538 57.861 56.287 0.060 0.000 0.931 214 K CB -0.638 31.888 32.500 0.043 0.000 0.714 214 K HN 0.172 nan 8.250 nan 0.000 0.440 215 A N 0.357 123.174 122.820 -0.006 0.000 1.898 215 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 215 A C 1.885 179.451 177.584 -0.029 0.000 1.181 215 A CA 1.365 53.399 52.037 -0.004 0.000 0.620 215 A CB -0.576 18.369 19.000 -0.092 0.000 0.819 215 A HN 0.280 nan 8.150 nan 0.000 0.442 216 L N 0.820 121.980 121.223 -0.104 0.000 2.191 216 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 216 L C 2.203 179.078 176.870 0.009 0.000 1.103 216 L CA 1.538 56.327 54.840 -0.085 0.000 0.769 216 L CB -1.361 40.621 42.059 -0.129 0.000 0.908 216 L HN 0.549 nan 8.230 nan 0.000 0.438 217 N N -0.313 118.403 118.700 0.028 0.000 2.270 217 N HA -0.160 4.579 4.740 -0.003 0.000 0.181 217 N C 1.156 176.630 175.510 -0.060 0.000 1.016 217 N CA 0.924 53.989 53.050 0.025 0.000 0.870 217 N CB 0.242 38.760 38.487 0.052 0.000 0.979 217 N HN 0.292 nan 8.380 nan 0.000 0.431 218 D N -0.171 120.212 120.400 -0.028 0.000 2.178 218 D HA -0.094 4.545 4.640 -0.003 0.000 0.202 218 D C 0.806 176.869 176.300 -0.395 0.000 0.974 218 D CA 1.019 54.936 54.000 -0.139 0.000 0.841 218 D CB -0.344 40.448 40.800 -0.014 0.000 0.953 218 D HN 0.455 nan 8.370 nan 0.000 0.478 219 H N -0.332 118.554 119.070 -0.307 0.000 2.567 219 H HA 0.070 4.624 4.556 -0.003 0.000 0.294 219 H C -0.163 175.083 175.328 -0.138 0.000 1.050 219 H CA -0.076 55.841 56.048 -0.220 0.000 1.168 219 H CB -0.231 29.468 29.762 -0.106 0.000 1.422 219 H HN 0.346 nan 8.280 nan 0.000 0.562 220 H N -1.348 117.800 119.070 0.129 0.000 2.594 220 H HA -0.146 4.408 4.556 -0.003 0.000 0.316 220 H C -0.003 175.392 175.328 0.112 0.000 1.107 220 H CA 0.070 56.186 56.048 0.114 0.000 1.133 220 H CB -1.968 27.853 29.762 0.097 0.000 1.459 220 H HN 0.077 nan 8.280 nan 0.000 0.411 221 V N 0.853 120.858 119.914 0.153 0.000 2.614 221 V HA -0.003 4.116 4.120 -0.003 0.000 0.291 221 V C 0.421 176.626 176.094 0.185 0.000 1.049 221 V CA -0.233 62.143 62.300 0.126 0.000 1.038 221 V CB 0.387 32.233 31.823 0.038 0.000 0.980 221 V HN 0.405 nan 8.190 nan 0.000 0.481 222 Y N 5.168 125.495 120.300 0.045 0.000 2.425 222 Y HA 0.367 4.916 4.550 -0.003 0.000 0.347 222 Y C 0.812 176.740 175.900 0.047 0.000 0.976 222 Y CA -0.430 57.700 58.100 0.049 0.000 1.190 222 Y CB 0.682 39.166 38.460 0.039 0.000 1.136 222 Y HN 0.615 nan 8.280 nan 0.000 0.517 223 L N 3.509 124.633 121.223 -0.165 0.000 2.131 223 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 223 L C 1.591 178.296 176.870 -0.275 0.000 1.092 223 L CA 1.190 55.948 54.840 -0.136 0.000 0.759 223 L CB -0.187 41.858 42.059 -0.024 0.000 0.903 223 L HN 0.595 nan 8.230 nan 0.000 0.435 224 E N 0.229 120.061 120.200 -0.613 0.000 2.331 224 E HA -0.105 4.243 4.350 -0.003 0.000 0.199 224 E C 1.341 177.744 176.600 -0.328 0.000 1.008 224 E CA 0.955 57.053 56.400 -0.503 0.000 0.843 224 E CB -0.262 29.034 29.700 -0.673 0.000 0.761 224 E HN 0.375 nan 8.360 nan 0.000 0.507 225 G N -0.151 108.481 108.800 -0.280 0.000 4.975 225 G HA2 0.367 4.325 3.960 -0.003 0.000 0.312 225 G HA3 0.367 4.325 3.960 -0.003 0.000 0.312 225 G C -0.372 174.554 174.900 0.043 0.000 1.425 225 G CA -0.280 44.854 45.100 0.058 0.000 1.076 225 G HN -0.013 nan 8.290 nan 0.000 0.586 226 T N -0.146 114.403 114.554 -0.009 0.000 2.787 226 T HA 0.699 5.047 4.350 -0.003 0.000 0.297 226 T C -1.154 173.541 174.700 -0.008 0.000 1.221 226 T CA -0.392 61.710 62.100 0.004 0.000 1.006 226 T CB 1.821 70.695 68.868 0.009 0.000 1.328 226 T HN 0.108 nan 8.240 nan 0.000 0.509 227 L N 1.229 122.449 121.223 -0.005 0.000 2.469 227 L HA 0.742 5.080 4.340 -0.003 0.000 0.256 227 L C -1.645 175.205 176.870 -0.032 0.000 1.006 227 L CA -1.074 53.739 54.840 -0.045 0.000 0.832 227 L CB 2.372 44.373 42.059 -0.096 0.000 1.421 227 L HN 0.468 nan 8.230 nan 0.000 0.410 228 L N 1.878 123.049 121.223 -0.087 0.000 2.365 228 L HA 0.546 4.885 4.340 -0.003 0.000 0.273 228 L C -0.827 175.942 176.870 -0.168 0.000 1.000 228 L CA -0.120 54.671 54.840 -0.082 0.000 0.819 228 L CB 1.641 43.663 42.059 -0.062 0.000 1.284 228 L HN 0.561 nan 8.230 nan 0.000 0.418 229 K N 6.479 126.810 120.400 -0.116 0.000 2.624 229 K HA 0.544 4.863 4.320 -0.003 0.000 0.200 229 K C -2.826 173.721 176.600 -0.087 0.000 1.036 229 K CA -1.512 54.704 56.287 -0.118 0.000 1.029 229 K CB 1.077 33.563 32.500 -0.024 0.000 1.317 229 K HN 0.398 nan 8.250 nan 0.000 0.555 230 P HA 0.245 nan 4.420 nan 0.000 0.288 230 P C -1.318 176.011 177.300 0.049 0.000 1.297 230 P CA -0.761 62.298 63.100 -0.068 0.000 0.864 230 P CB 0.886 32.506 31.700 -0.134 0.000 1.237 231 N N -0.392 118.364 118.700 0.094 0.000 2.483 231 N HA 0.366 5.104 4.740 -0.003 0.000 0.269 231 N C 0.313 175.982 175.510 0.264 0.000 1.209 231 N CA -0.627 52.517 53.050 0.157 0.000 0.969 231 N CB 0.219 38.760 38.487 0.090 0.000 1.173 231 N HN 0.305 nan 8.380 nan 0.000 0.475 232 M N 0.436 120.201 119.600 0.275 0.000 2.163 232 M HA 0.191 4.669 4.480 -0.003 0.000 0.305 232 M C -0.550 175.801 176.300 0.085 0.000 1.166 232 M CA -0.783 54.630 55.300 0.189 0.000 1.132 232 M CB 0.962 33.541 32.600 -0.035 0.000 1.413 232 M HN 0.310 nan 8.290 nan 0.000 0.478 233 V N 1.364 121.303 119.914 0.042 0.000 2.408 233 V HA 0.370 4.488 4.120 -0.003 0.000 0.267 233 V C 0.257 176.314 176.094 -0.061 0.000 1.047 233 V CA -0.234 62.072 62.300 0.011 0.000 0.937 233 V CB 0.354 32.192 31.823 0.026 0.000 0.999 233 V HN 0.957 nan 8.190 nan 0.000 0.472 234 T N 2.611 117.109 114.554 -0.093 0.000 2.865 234 T HA 0.831 5.179 4.350 -0.003 0.000 0.294 234 T C -0.057 174.518 174.700 -0.208 0.000 1.119 234 T CA -0.167 61.818 62.100 -0.192 0.000 1.007 234 T CB 1.918 70.681 68.868 -0.174 0.000 1.225 234 T HN 0.916 nan 8.240 nan 0.000 0.515 235 A N 0.565 123.171 122.820 -0.356 0.000 2.409 235 A HA 0.663 4.981 4.320 -0.003 0.000 0.246 235 A C 1.039 178.405 177.584 -0.363 0.000 1.099 235 A CA 0.011 51.862 52.037 -0.310 0.000 0.789 235 A CB -0.838 18.029 19.000 -0.220 0.000 1.053 235 A HN 1.429 nan 8.150 nan 0.000 0.503 236 G N -1.893 106.463 108.800 -0.739 0.000 2.572 236 G HA2 0.343 4.301 3.960 -0.003 0.000 0.261 236 G HA3 0.343 4.301 3.960 -0.003 0.000 0.261 236 G C 0.777 175.504 174.900 -0.288 0.000 1.197 236 G CA -0.052 44.614 45.100 -0.724 0.000 0.870 236 G HN 0.804 nan 8.290 nan 0.000 0.548 237 H N 1.122 120.105 119.070 -0.145 0.000 2.362 237 H HA -0.196 4.358 4.556 -0.003 0.000 0.294 237 H C 2.510 177.799 175.328 -0.065 0.000 1.113 237 H CA 1.947 57.950 56.048 -0.076 0.000 1.253 237 H CB -0.070 29.670 29.762 -0.038 0.000 1.363 237 H HN 0.448 nan 8.280 nan 0.000 0.494 238 A N -0.289 122.585 122.820 0.090 0.000 2.415 238 A HA 0.157 4.475 4.320 -0.003 0.000 0.248 238 A C 0.783 178.377 177.584 0.016 0.000 1.299 238 A CA -0.069 51.995 52.037 0.046 0.000 0.899 238 A CB -0.593 18.425 19.000 0.029 0.000 0.997 238 A HN 0.389 nan 8.150 nan 0.000 0.506 239 C N 1.203 120.493 119.300 -0.015 0.000 2.514 239 C HA 0.431 4.889 4.460 -0.003 0.000 0.392 239 C C 2.113 177.127 174.990 0.040 0.000 1.294 239 C CA 0.527 59.541 59.018 -0.006 0.000 1.957 239 C CB -0.142 27.564 27.740 -0.056 0.000 2.541 239 C HN 0.659 nan 8.230 nan 0.000 0.569 240 T N 2.222 116.801 114.554 0.041 0.000 3.054 240 T HA 0.073 4.421 4.350 -0.003 0.000 0.259 240 T C 0.663 175.381 174.700 0.030 0.000 1.092 240 T CA 0.448 62.567 62.100 0.032 0.000 1.121 240 T CB -0.121 68.757 68.868 0.016 0.000 0.912 240 T HN 0.777 nan 8.240 nan 0.000 0.489 241 K N 1.973 122.401 120.400 0.046 0.000 2.436 241 K HA 0.214 4.532 4.320 -0.003 0.000 0.275 241 K C -0.027 176.574 176.600 0.002 0.000 0.999 241 K CA -0.056 56.210 56.287 -0.035 0.000 0.980 241 K CB 0.440 32.917 32.500 -0.039 0.000 0.919 241 K HN 0.122 nan 8.250 nan 0.000 0.484 242 K N 2.343 122.653 120.400 -0.150 0.000 2.118 242 K HA 0.397 4.716 4.320 -0.003 0.000 0.254 242 K C -0.684 175.809 176.600 -0.178 0.000 0.961 242 K CA -0.542 55.722 56.287 -0.037 0.000 0.876 242 K CB 0.981 33.457 32.500 -0.041 0.000 1.077 242 K HN 0.392 nan 8.250 nan 0.000 0.440 243 Y N -1.162 119.130 120.300 -0.014 0.000 2.588 243 Y HA 0.261 4.808 4.550 -0.005 0.000 0.343 243 Y C 0.516 176.409 175.900 -0.012 0.000 1.065 243 Y CA -0.748 57.346 58.100 -0.010 0.000 1.038 243 Y CB 2.134 40.588 38.460 -0.010 0.000 1.297 243 Y HN 0.435 nan 8.280 nan 0.000 0.467 244 T N 2.200 116.846 114.554 0.155 0.000 2.922 244 T HA 0.263 4.611 4.350 -0.003 0.000 0.285 244 T C -1.958 172.787 174.700 0.075 0.000 1.005 244 T CA -2.180 59.970 62.100 0.083 0.000 1.061 244 T CB 1.012 69.914 68.868 0.057 0.000 1.007 244 T HN 0.339 nan 8.240 nan 0.000 0.502 245 P HA -0.041 nan 4.420 nan 0.000 0.219 245 P C 0.841 178.153 177.300 0.020 0.000 1.146 245 P CA 0.960 64.074 63.100 0.023 0.000 0.808 245 P CB 0.235 31.951 31.700 0.025 0.000 0.779 246 E N -1.046 119.174 120.200 0.033 0.000 2.208 246 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 246 E C 2.074 178.696 176.600 0.038 0.000 0.988 246 E CA 0.919 57.337 56.400 0.029 0.000 0.828 246 E CB -0.480 29.237 29.700 0.028 0.000 0.763 246 E HN 0.376 nan 8.360 nan 0.000 0.478 247 Q N -0.300 119.539 119.800 0.064 0.000 2.083 247 Q HA -0.054 4.284 4.340 -0.003 0.000 0.198 247 Q C 2.156 178.184 176.000 0.046 0.000 0.969 247 Q CA 1.003 56.864 55.803 0.097 0.000 0.838 247 Q CB 0.104 28.968 28.738 0.210 0.000 0.900 247 Q HN 0.150 nan 8.270 nan 0.000 0.436 248 V N 0.903 120.823 119.914 0.010 0.000 2.407 248 V HA -0.279 3.839 4.120 -0.003 0.000 0.248 248 V C 2.180 178.249 176.094 -0.041 0.000 1.055 248 V CA 1.873 64.144 62.300 -0.049 0.000 1.049 248 V CB -0.768 31.017 31.823 -0.064 0.000 0.662 248 V HN 0.399 nan 8.190 nan 0.000 0.455 249 A N -0.745 122.058 122.820 -0.028 0.000 1.969 249 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 249 A C 2.120 179.705 177.584 0.002 0.000 1.169 249 A CA 2.191 54.209 52.037 -0.031 0.000 0.635 249 A CB -0.463 18.519 19.000 -0.030 0.000 0.810 249 A HN 0.508 nan 8.150 nan 0.000 0.445 250 M N 0.019 119.628 119.600 0.016 0.000 2.200 250 M HA 0.092 4.571 4.480 -0.003 0.000 0.265 250 M C 2.077 178.400 176.300 0.038 0.000 1.066 250 M CA 1.679 56.993 55.300 0.024 0.000 1.127 250 M CB -0.411 32.207 32.600 0.029 0.000 1.379 250 M HN 0.323 nan 8.290 nan 0.000 0.420 251 A N -0.995 121.848 122.820 0.039 0.000 1.898 251 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 251 A C 2.181 179.804 177.584 0.066 0.000 1.181 251 A CA 2.196 54.264 52.037 0.052 0.000 0.620 251 A CB -1.333 17.684 19.000 0.028 0.000 0.819 251 A HN 0.553 nan 8.150 nan 0.000 0.442 252 T N -0.358 114.227 114.554 0.052 0.000 2.701 252 T HA -0.101 4.247 4.350 -0.003 0.000 0.263 252 T C 1.885 176.666 174.700 0.135 0.000 1.040 252 T CA 1.683 63.837 62.100 0.091 0.000 1.147 252 T CB -0.402 68.484 68.868 0.030 0.000 0.865 252 T HN 0.146 nan 8.240 nan 0.000 0.426 253 V N 1.601 121.586 119.914 0.119 0.000 2.515 253 V HA -0.154 3.964 4.120 -0.003 0.000 0.250 253 V C 2.732 178.940 176.094 0.190 0.000 1.058 253 V CA 1.754 64.154 62.300 0.167 0.000 1.064 253 V CB -1.170 30.730 31.823 0.128 0.000 0.675 253 V HN 0.532 nan 8.190 nan 0.000 0.461 254 T N 0.554 115.192 114.554 0.141 0.000 2.708 254 T HA -0.171 4.177 4.350 -0.003 0.000 0.266 254 T C 2.091 177.031 174.700 0.400 0.000 1.037 254 T CA 1.804 64.055 62.100 0.253 0.000 1.146 254 T CB -0.384 68.583 68.868 0.164 0.000 0.865 254 T HN 0.583 nan 8.240 nan 0.000 0.435 255 A N 1.326 124.274 122.820 0.214 0.000 1.832 255 A HA 0.029 4.347 4.320 -0.003 0.000 0.214 255 A C 2.329 179.995 177.584 0.137 0.000 1.200 255 A CA 1.234 53.357 52.037 0.144 0.000 0.610 255 A CB -1.062 17.995 19.000 0.095 0.000 0.842 255 A HN 0.447 nan 8.150 nan 0.000 0.444 256 L N -0.050 121.246 121.223 0.121 0.000 2.034 256 L HA -0.307 4.032 4.340 -0.003 0.000 0.217 256 L C 2.757 179.752 176.870 0.209 0.000 1.077 256 L CA 1.954 56.805 54.840 0.019 0.000 0.769 256 L CB -0.957 41.008 42.059 -0.156 0.000 0.890 256 L HN 0.805 nan 8.230 nan 0.000 0.435 257 H N 0.281 119.526 119.070 0.291 0.000 2.546 257 H HA -0.017 4.537 4.556 -0.004 0.000 0.277 257 H C 1.883 177.317 175.328 0.177 0.000 1.004 257 H CA 0.586 56.861 56.048 0.379 0.000 1.231 257 H CB -0.032 29.925 29.762 0.324 0.000 1.382 257 H HN 0.337 nan 8.280 nan 0.000 0.580 258 R N 0.619 121.030 120.500 -0.149 0.000 2.161 258 R HA 0.010 4.348 4.340 -0.003 0.000 0.213 258 R C 1.825 178.067 176.300 -0.097 0.000 1.055 258 R CA 1.473 57.435 56.100 -0.229 0.000 0.996 258 R CB -0.274 29.950 30.300 -0.127 0.000 0.901 258 R HN 0.590 nan 8.270 nan 0.000 0.456 259 T N -2.437 112.092 114.554 -0.043 0.000 3.058 259 T HA 0.171 4.519 4.350 -0.003 0.000 0.247 259 T C 0.884 175.495 174.700 -0.149 0.000 0.987 259 T CA -0.260 61.808 62.100 -0.054 0.000 1.062 259 T CB -0.138 68.721 68.868 -0.015 0.000 1.048 259 T HN -0.144 nan 8.240 nan 0.000 0.468 260 V N 5.112 124.903 119.914 -0.206 0.000 2.439 260 V HA 0.329 4.447 4.120 -0.003 0.000 0.271 260 V C -2.361 173.639 176.094 -0.158 0.000 1.040 260 V CA -1.905 60.097 62.300 -0.496 0.000 1.002 260 V CB 0.285 31.803 31.823 -0.508 0.000 1.000 260 V HN 0.330 nan 8.190 nan 0.000 0.477 261 P HA 0.115 nan 4.420 nan 0.000 0.268 261 P C 0.673 178.044 177.300 0.118 0.000 1.205 261 P CA -0.053 63.005 63.100 -0.071 0.000 0.771 261 P CB 0.857 32.490 31.700 -0.112 0.000 0.858 262 A N 3.638 126.490 122.820 0.054 0.000 2.076 262 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 262 A C 2.103 179.688 177.584 0.002 0.000 1.160 262 A CA 1.885 53.894 52.037 -0.046 0.000 0.653 262 A CB -1.355 17.547 19.000 -0.162 0.000 0.801 262 A HN 0.568 nan 8.150 nan 0.000 0.455 263 A N -0.406 122.412 122.820 -0.003 0.000 1.972 263 A HA 0.152 4.471 4.320 -0.003 0.000 0.219 263 A C 1.138 178.720 177.584 -0.002 0.000 1.169 263 A CA 0.930 52.948 52.037 -0.031 0.000 0.635 263 A CB -0.780 18.180 19.000 -0.068 0.000 0.810 263 A HN 0.343 nan 8.150 nan 0.000 0.446 264 V N 2.099 122.052 119.914 0.065 0.000 2.540 264 V HA 0.020 4.138 4.120 -0.003 0.000 0.297 264 V C -0.964 175.202 176.094 0.120 0.000 1.024 264 V CA -0.291 62.047 62.300 0.064 0.000 1.105 264 V CB 0.819 32.664 31.823 0.037 0.000 0.938 264 V HN 0.393 nan 8.190 nan 0.000 0.482 265 P HA 0.089 nan 4.420 nan 0.000 0.222 265 P C 0.575 177.918 177.300 0.072 0.000 1.153 265 P CA 1.016 64.147 63.100 0.051 0.000 0.798 265 P CB 0.485 32.182 31.700 -0.005 0.000 0.796 266 G N -0.681 108.131 108.800 0.019 0.000 2.720 266 G HA2 0.611 4.569 3.960 -0.003 0.000 0.295 266 G HA3 0.611 4.569 3.960 -0.003 0.000 0.295 266 G C -1.874 172.952 174.900 -0.124 0.000 1.437 266 G CA -0.413 44.679 45.100 -0.013 0.000 0.886 266 G HN -0.055 nan 8.290 nan 0.000 0.509 267 I N 0.352 120.816 120.570 -0.176 0.000 2.466 267 I HA 0.325 4.493 4.170 -0.003 0.000 0.289 267 I C -0.749 175.141 176.117 -0.379 0.000 1.026 267 I CA -0.629 60.443 61.300 -0.382 0.000 1.078 267 I CB 2.243 39.885 38.000 -0.597 0.000 1.249 267 I HN 0.413 nan 8.210 nan 0.000 0.429 268 C N 6.424 125.503 119.300 -0.369 0.000 2.362 268 C HA 0.419 4.877 4.460 -0.003 0.000 0.309 268 C C 0.056 174.921 174.990 -0.208 0.000 1.110 268 C CA -0.854 58.015 59.018 -0.249 0.000 1.485 268 C CB -0.864 26.737 27.740 -0.232 0.000 1.949 268 C HN 0.447 nan 8.230 nan 0.000 0.419 269 F N 3.825 123.782 119.950 0.012 0.000 2.578 269 F HA 0.257 4.782 4.527 -0.004 0.000 0.381 269 F C 0.961 176.901 175.800 0.233 0.000 1.069 269 F CA -0.338 57.727 58.000 0.108 0.000 1.231 269 F CB 0.351 39.453 39.000 0.170 0.000 1.086 269 F HN 0.505 nan 8.300 nan 0.000 0.564 270 L N 1.251 122.673 121.223 0.332 0.000 2.475 270 L HA 0.446 4.784 4.340 -0.003 0.000 0.253 270 L C 0.839 177.933 176.870 0.374 0.000 1.198 270 L CA 0.169 55.209 54.840 0.333 0.000 0.814 270 L CB 0.382 42.548 42.059 0.179 0.000 1.134 270 L HN 0.600 nan 8.230 nan 0.000 0.478 271 S N -2.065 113.738 115.700 0.172 0.000 2.589 271 S HA 0.328 4.796 4.470 -0.003 0.000 0.235 271 S C 1.074 175.625 174.600 -0.081 0.000 1.051 271 S CA 0.062 58.200 58.200 -0.104 0.000 0.978 271 S CB -0.716 62.017 63.200 -0.779 0.000 0.929 271 S HN 1.401 nan 8.310 nan 0.000 0.523 272 G N 1.357 110.149 108.800 -0.014 0.000 2.761 272 G HA2 0.227 4.185 3.960 -0.003 0.000 0.344 272 G HA3 0.227 4.185 3.960 -0.003 0.000 0.344 272 G C 1.179 176.060 174.900 -0.031 0.000 0.127 272 G CA 0.244 45.339 45.100 -0.008 0.000 1.225 272 G HN 1.697 nan 8.290 nan 0.000 0.515 273 G N 2.411 111.198 108.800 -0.021 0.000 2.363 273 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.238 273 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.238 273 G C 0.809 175.694 174.900 -0.025 0.000 1.062 273 G CA 0.806 45.915 45.100 0.015 0.000 0.629 273 G HN 1.114 nan 8.290 nan 0.000 0.514 274 M N 2.756 122.302 119.600 -0.090 0.000 2.248 274 M HA 0.400 4.878 4.480 -0.003 0.000 0.345 274 M C 1.478 177.716 176.300 -0.103 0.000 1.243 274 M CA 0.608 55.843 55.300 -0.108 0.000 1.090 274 M CB 0.703 33.204 32.600 -0.165 0.000 1.683 274 M HN 0.697 nan 8.290 nan 0.000 0.450 275 S N 2.310 117.971 115.700 -0.066 0.000 2.576 275 S HA 0.025 4.493 4.470 -0.003 0.000 0.272 275 S C 0.799 175.350 174.600 -0.082 0.000 1.352 275 S CA -0.448 57.720 58.200 -0.052 0.000 1.021 275 S CB 0.616 63.801 63.200 -0.024 0.000 0.887 275 S HN 0.812 nan 8.310 nan 0.000 0.542 276 E N 0.693 120.855 120.200 -0.063 0.000 2.086 276 E HA -0.272 4.076 4.350 -0.003 0.000 0.200 276 E C 1.858 178.412 176.600 -0.077 0.000 1.012 276 E CA 1.836 58.191 56.400 -0.076 0.000 0.812 276 E CB -0.188 29.497 29.700 -0.024 0.000 0.743 276 E HN 0.822 nan 8.360 nan 0.000 0.453 277 E N 1.029 121.212 120.200 -0.028 0.000 2.047 277 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 277 E C 1.626 178.223 176.600 -0.005 0.000 0.987 277 E CA 1.322 57.730 56.400 0.012 0.000 0.799 277 E CB -0.167 29.573 29.700 0.067 0.000 0.752 277 E HN 0.135 nan 8.360 nan 0.000 0.449 278 D N -0.088 120.298 120.400 -0.023 0.000 2.149 278 D HA -0.151 4.487 4.640 -0.003 0.000 0.198 278 D C 1.688 177.952 176.300 -0.060 0.000 0.990 278 D CA 1.499 55.481 54.000 -0.030 0.000 0.839 278 D CB -0.370 40.404 40.800 -0.043 0.000 0.948 278 D HN 0.305 nan 8.370 nan 0.000 0.460 279 A N 0.195 122.944 122.820 -0.119 0.000 1.933 279 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 279 A C 2.352 179.922 177.584 -0.022 0.000 1.175 279 A CA 1.909 53.848 52.037 -0.164 0.000 0.628 279 A CB -0.667 18.025 19.000 -0.514 0.000 0.814 279 A HN 0.214 nan 8.150 nan 0.000 0.444 280 T N 0.569 115.073 114.554 -0.083 0.000 2.732 280 T HA -0.031 4.317 4.350 -0.003 0.000 0.261 280 T C 1.851 176.506 174.700 -0.075 0.000 1.040 280 T CA 1.343 63.330 62.100 -0.188 0.000 1.145 280 T CB -0.425 68.139 68.868 -0.506 0.000 0.866 280 T HN 0.369 nan 8.240 nan 0.000 0.427 281 L N 1.398 122.644 121.223 0.038 0.000 2.013 281 L HA -0.175 4.163 4.340 -0.003 0.000 0.212 281 L C 2.535 179.440 176.870 0.059 0.000 1.073 281 L CA 1.218 56.138 54.840 0.132 0.000 0.753 281 L CB -0.808 41.320 42.059 0.114 0.000 0.890 281 L HN 0.224 nan 8.230 nan 0.000 0.432 282 N N 0.131 118.834 118.700 0.005 0.000 2.188 282 N HA -0.151 4.587 4.740 -0.003 0.000 0.184 282 N C 1.780 177.248 175.510 -0.070 0.000 1.018 282 N CA 1.003 54.029 53.050 -0.041 0.000 0.858 282 N CB -0.364 38.074 38.487 -0.080 0.000 0.989 282 N HN 0.198 nan 8.380 nan 0.000 0.426 283 L N 1.394 122.599 121.223 -0.031 0.000 2.093 283 L HA -0.035 4.303 4.340 -0.003 0.000 0.208 283 L C 1.806 178.683 176.870 0.011 0.000 1.085 283 L CA 1.578 56.397 54.840 -0.035 0.000 0.755 283 L CB -0.986 41.114 42.059 0.068 0.000 0.904 283 L HN 0.017 nan 8.230 nan 0.000 0.435 284 N N 0.079 118.809 118.700 0.051 0.000 2.036 284 N HA -0.220 4.518 4.740 -0.003 0.000 0.195 284 N C 1.859 177.410 175.510 0.067 0.000 1.037 284 N CA 2.035 55.144 53.050 0.098 0.000 0.855 284 N CB -0.404 38.204 38.487 0.202 0.000 1.033 284 N HN 0.524 nan 8.380 nan 0.000 0.423 285 A N 0.729 123.577 122.820 0.045 0.000 1.883 285 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 285 A C 2.382 179.974 177.584 0.014 0.000 1.186 285 A CA 1.456 53.509 52.037 0.027 0.000 0.624 285 A CB -0.962 18.045 19.000 0.012 0.000 0.822 285 A HN 0.421 nan 8.150 nan 0.000 0.444 286 I N -0.191 120.367 120.570 -0.021 0.000 2.145 286 I HA -0.363 3.806 4.170 -0.003 0.000 0.244 286 I C 2.097 178.243 176.117 0.048 0.000 1.075 286 I CA 2.088 63.372 61.300 -0.028 0.000 1.332 286 I CB -0.564 37.337 38.000 -0.165 0.000 1.033 286 I HN 0.430 nan 8.210 nan 0.000 0.410 287 N N 0.231 118.968 118.700 0.061 0.000 2.396 287 N HA -0.025 4.714 4.740 -0.003 0.000 0.180 287 N C 1.507 177.056 175.510 0.065 0.000 1.028 287 N CA 0.625 53.726 53.050 0.086 0.000 0.893 287 N CB 0.062 38.606 38.487 0.095 0.000 0.967 287 N HN 0.296 nan 8.380 nan 0.000 0.440 288 L N -0.126 121.127 121.223 0.050 0.000 2.591 288 L HA 0.168 4.506 4.340 -0.003 0.000 0.228 288 L C 0.429 177.316 176.870 0.028 0.000 1.133 288 L CA -0.457 54.406 54.840 0.037 0.000 0.880 288 L CB -0.131 41.947 42.059 0.032 0.000 1.033 288 L HN 0.246 nan 8.230 nan 0.000 0.450 289 C N 3.673 122.992 119.300 0.031 0.000 2.633 289 C HA 0.109 4.567 4.460 -0.003 0.000 0.415 289 C C -1.251 173.742 174.990 0.006 0.000 1.393 289 C CA -1.252 57.778 59.018 0.019 0.000 1.700 289 C CB -0.063 27.692 27.740 0.023 0.000 2.541 289 C HN 0.151 nan 8.230 nan 0.000 0.603 290 P HA 0.205 nan 4.420 nan 0.000 0.235 290 P C -0.616 176.660 177.300 -0.041 0.000 1.765 290 P CA 0.216 63.307 63.100 -0.016 0.000 1.034 290 P CB -0.188 31.506 31.700 -0.010 0.000 1.984 291 L N 2.774 123.960 121.223 -0.061 0.000 2.409 291 L HA 0.601 4.939 4.340 -0.003 0.000 0.255 291 L C -2.469 174.342 176.870 -0.098 0.000 1.027 291 L CA -2.751 52.012 54.840 -0.128 0.000 0.834 291 L CB 1.809 43.719 42.059 -0.250 0.000 1.426 291 L HN -0.095 nan 8.230 nan 0.000 0.411 292 P HA 0.218 nan 4.420 nan 0.000 0.264 292 P C -1.177 176.020 177.300 -0.172 0.000 1.193 292 P CA 0.080 63.124 63.100 -0.093 0.000 0.763 292 P CB 0.194 31.876 31.700 -0.031 0.000 0.810 293 K N 4.022 124.254 120.400 -0.280 0.000 2.827 293 K HA 0.183 4.502 4.320 -0.003 0.000 0.186 293 K C -1.739 174.417 176.600 -0.740 0.000 1.093 293 K CA -1.128 54.885 56.287 -0.456 0.000 0.993 293 K CB 1.352 33.840 32.500 -0.020 0.000 1.199 293 K HN 0.355 nan 8.250 nan 0.000 0.598 294 P HA -0.124 nan 4.420 nan 0.000 0.228 294 P C -0.546 176.380 177.300 -0.623 0.000 1.151 294 P CA 0.699 63.285 63.100 -0.857 0.000 0.770 294 P CB 0.226 31.444 31.700 -0.803 0.000 0.786 295 W N 0.579 121.871 121.300 -0.013 0.000 2.639 295 W HA 0.382 5.039 4.660 -0.004 0.000 0.347 295 W C 0.407 176.919 176.519 -0.012 0.000 1.067 295 W CA -1.207 56.123 57.345 -0.025 0.000 1.218 295 W CB 0.465 29.902 29.460 -0.040 0.000 1.393 295 W HN -0.344 nan 8.180 nan 0.000 0.557 296 K N 1.433 121.963 120.400 0.216 0.000 2.274 296 K HA 0.276 4.594 4.320 -0.003 0.000 0.255 296 K C -0.414 176.312 176.600 0.211 0.000 1.005 296 K CA -0.227 56.154 56.287 0.156 0.000 0.864 296 K CB 0.051 32.590 32.500 0.064 0.000 1.013 296 K HN 0.461 nan 8.250 nan 0.000 0.519 297 L N 0.236 121.575 121.223 0.192 0.000 2.555 297 L HA 0.237 4.575 4.340 -0.003 0.000 0.264 297 L C -0.110 176.901 176.870 0.235 0.000 0.972 297 L CA -0.174 54.820 54.840 0.256 0.000 0.876 297 L CB 1.929 44.226 42.059 0.397 0.000 1.216 297 L HN 0.620 nan 8.230 nan 0.000 0.415 298 S N 1.754 117.557 115.700 0.171 0.000 3.081 298 S HA 0.791 5.259 4.470 -0.003 0.000 0.316 298 S C -1.272 173.418 174.600 0.149 0.000 1.089 298 S CA -0.420 57.856 58.200 0.127 0.000 0.897 298 S CB 1.132 64.269 63.200 -0.105 0.000 1.358 298 S HN 0.300 nan 8.310 nan 0.000 0.678 299 F N 0.328 120.159 119.950 -0.199 0.000 2.598 299 F HA 0.865 5.390 4.527 -0.004 0.000 0.327 299 F C -0.141 175.451 175.800 -0.347 0.000 1.057 299 F CA -0.906 56.801 58.000 -0.487 0.000 0.957 299 F CB 1.674 40.043 39.000 -1.050 0.000 1.278 299 F HN 0.351 nan 8.300 nan 0.000 0.484 300 S N 1.715 117.312 115.700 -0.172 0.000 2.386 300 S HA 0.435 4.903 4.470 -0.003 0.000 0.152 300 S C -1.741 173.002 174.600 0.238 0.000 1.511 300 S CA -0.298 57.889 58.200 -0.022 0.000 1.246 300 S CB -0.561 62.626 63.200 -0.023 0.000 1.338 300 S HN 0.682 nan 8.310 nan 0.000 0.409 301 Y N 0.899 121.376 120.300 0.294 0.000 2.457 301 Y HA 0.591 5.139 4.550 -0.003 0.000 0.333 301 Y C 1.435 177.442 175.900 0.178 0.000 1.119 301 Y CA -0.880 57.355 58.100 0.225 0.000 1.143 301 Y CB 2.134 40.714 38.460 0.200 0.000 1.230 301 Y HN 0.583 nan 8.280 nan 0.000 0.469 302 G N 1.229 110.210 108.800 0.302 0.000 2.868 302 G HA2 0.023 3.981 3.960 -0.003 0.000 0.201 302 G HA3 0.023 3.981 3.960 -0.003 0.000 0.201 302 G C 1.214 176.192 174.900 0.130 0.000 1.130 302 G CA -0.208 45.003 45.100 0.186 0.000 0.777 302 G HN 0.526 nan 8.290 nan 0.000 0.680 303 R N 0.955 121.495 120.500 0.067 0.000 2.062 303 R HA 0.136 4.474 4.340 -0.003 0.000 0.229 303 R C 2.871 179.185 176.300 0.023 0.000 1.128 303 R CA 1.136 57.251 56.100 0.025 0.000 0.960 303 R CB -0.568 29.724 30.300 -0.013 0.000 0.855 303 R HN 0.277 nan 8.270 nan 0.000 0.432 304 A N 1.450 124.242 122.820 -0.046 0.000 2.042 304 A HA -0.145 4.173 4.320 -0.003 0.000 0.222 304 A C 1.971 179.601 177.584 0.078 0.000 1.167 304 A CA 1.381 53.356 52.037 -0.104 0.000 0.649 304 A CB -0.424 18.267 19.000 -0.515 0.000 0.809 304 A HN 0.232 nan 8.150 nan 0.000 0.457 305 L N -2.131 119.210 121.223 0.198 0.000 2.640 305 L HA 0.141 4.479 4.340 -0.003 0.000 0.230 305 L C 1.875 178.912 176.870 0.278 0.000 1.123 305 L CA 0.227 55.232 54.840 0.274 0.000 0.900 305 L CB 0.217 42.526 42.059 0.416 0.000 1.146 305 L HN 0.407 nan 8.230 nan 0.000 0.484 306 Q N -1.384 118.523 119.800 0.177 0.000 2.143 306 Q HA 0.231 4.569 4.340 -0.003 0.000 0.242 306 Q C 2.031 178.113 176.000 0.136 0.000 0.790 306 Q CA 0.451 56.364 55.803 0.184 0.000 0.954 306 Q CB 0.869 29.698 28.738 0.151 0.000 1.155 306 Q HN 0.404 nan 8.270 nan 0.000 0.474 307 A N 1.326 124.197 122.820 0.085 0.000 1.883 307 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 307 A C 2.218 179.842 177.584 0.067 0.000 1.186 307 A CA 2.242 54.307 52.037 0.047 0.000 0.624 307 A CB -0.585 18.430 19.000 0.024 0.000 0.822 307 A HN 0.399 nan 8.150 nan 0.000 0.444 308 S N 0.008 115.760 115.700 0.087 0.000 2.387 308 S HA 0.118 4.586 4.470 -0.003 0.000 0.226 308 S C 2.101 176.780 174.600 0.132 0.000 1.026 308 S CA 1.186 59.440 58.200 0.091 0.000 0.972 308 S CB -0.665 62.584 63.200 0.081 0.000 0.814 308 S HN 0.898 nan 8.310 nan 0.000 0.477 309 A N 1.655 124.585 122.820 0.183 0.000 1.933 309 A HA 0.092 4.410 4.320 -0.003 0.000 0.218 309 A C 2.194 179.973 177.584 0.325 0.000 1.175 309 A CA 1.377 53.565 52.037 0.252 0.000 0.628 309 A CB -0.780 18.394 19.000 0.291 0.000 0.814 309 A HN 0.459 nan 8.150 nan 0.000 0.444 310 L N -0.545 120.814 121.223 0.227 0.000 2.093 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.208 310 L C 2.751 179.713 176.870 0.154 0.000 1.085 310 L CA 1.817 56.715 54.840 0.097 0.000 0.755 310 L CB -0.975 40.977 42.059 -0.178 0.000 0.904 310 L HN 0.375 nan 8.230 nan 0.000 0.435 311 A N -1.032 121.850 122.820 0.102 0.000 1.929 311 A HA -0.029 4.289 4.320 -0.003 0.000 0.216 311 A C 2.439 180.079 177.584 0.093 0.000 1.176 311 A CA 1.450 53.526 52.037 0.064 0.000 0.628 311 A CB -0.844 18.182 19.000 0.042 0.000 0.816 311 A HN 0.436 nan 8.150 nan 0.000 0.444 312 A N -1.212 121.694 122.820 0.142 0.000 1.902 312 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 312 A C 1.962 179.669 177.584 0.206 0.000 1.181 312 A CA 1.668 53.794 52.037 0.147 0.000 0.623 312 A CB -0.921 18.172 19.000 0.154 0.000 0.818 312 A HN 0.864 nan 8.150 nan 0.000 0.443 313 W N 0.370 121.722 121.300 0.086 0.000 2.333 313 W HA 0.017 4.675 4.660 -0.003 0.000 0.316 313 W C 1.595 178.145 176.519 0.051 0.000 1.215 313 W CA 2.218 59.622 57.345 0.099 0.000 1.278 313 W CB -0.792 28.785 29.460 0.195 0.000 1.154 313 W HN 0.783 nan 8.180 nan 0.000 0.486 314 G N -0.280 108.452 108.800 -0.114 0.000 2.258 314 G HA2 -0.115 3.844 3.960 -0.003 0.000 0.274 314 G HA3 -0.115 3.844 3.960 -0.003 0.000 0.274 314 G C 1.237 175.611 174.900 -0.877 0.000 1.021 314 G CA 1.085 45.968 45.100 -0.363 0.000 0.798 314 G HN 1.572 nan 8.290 nan 0.000 0.507 315 G N -1.374 106.146 108.800 -2.133 0.000 2.180 315 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.263 315 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.263 315 G C 0.322 174.426 174.900 -1.327 0.000 0.989 315 G CA 1.191 44.616 45.100 -2.792 0.000 0.692 315 G HN 1.017 nan 8.290 nan 0.000 0.526 316 K N 0.044 119.868 120.400 -0.960 0.000 2.293 316 K HA 0.626 4.944 4.320 -0.003 0.000 0.267 316 K C 1.426 178.079 176.600 0.088 0.000 1.010 316 K CA -0.035 56.095 56.287 -0.263 0.000 0.875 316 K CB 1.523 33.940 32.500 -0.139 0.000 1.106 316 K HN 0.226 nan 8.250 nan 0.000 0.450 317 A N 2.982 125.914 122.820 0.186 0.000 2.024 317 A HA -0.198 4.120 4.320 -0.003 0.000 0.220 317 A C 2.050 179.739 177.584 0.175 0.000 1.164 317 A CA 2.114 54.307 52.037 0.259 0.000 0.643 317 A CB -0.385 18.721 19.000 0.177 0.000 0.806 317 A HN 0.804 nan 8.150 nan 0.000 0.451 318 A N -0.120 122.765 122.820 0.108 0.000 2.121 318 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 318 A C 1.415 179.061 177.584 0.103 0.000 1.154 318 A CA 1.369 53.457 52.037 0.084 0.000 0.679 318 A CB -0.420 18.609 19.000 0.049 0.000 0.795 318 A HN 0.514 nan 8.150 nan 0.000 0.458 319 N N -0.279 118.512 118.700 0.152 0.000 2.314 319 N HA 0.013 4.752 4.740 -0.003 0.000 0.200 319 N C 1.182 176.815 175.510 0.205 0.000 1.135 319 N CA 0.531 53.684 53.050 0.172 0.000 0.835 319 N CB 0.053 38.652 38.487 0.186 0.000 0.989 319 N HN 0.705 nan 8.380 nan 0.000 0.478 320 K N 1.686 122.196 120.400 0.183 0.000 2.032 320 K HA -0.232 4.086 4.320 -0.003 0.000 0.218 320 K C 1.384 178.034 176.600 0.083 0.000 1.054 320 K CA 1.706 58.063 56.287 0.117 0.000 0.941 320 K CB 0.067 32.613 32.500 0.077 0.000 0.720 320 K HN 0.123 nan 8.250 nan 0.000 0.449 321 E N -0.302 119.943 120.200 0.074 0.000 2.051 321 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 321 E C 2.003 178.646 176.600 0.071 0.000 0.991 321 E CA 1.189 57.625 56.400 0.061 0.000 0.799 321 E CB -0.195 29.535 29.700 0.051 0.000 0.748 321 E HN 0.507 nan 8.360 nan 0.000 0.449 322 A N 0.689 123.560 122.820 0.085 0.000 1.873 322 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 322 A C 2.393 180.044 177.584 0.113 0.000 1.193 322 A CA 2.344 54.435 52.037 0.091 0.000 0.629 322 A CB -1.259 17.799 19.000 0.096 0.000 0.826 322 A HN 0.260 nan 8.150 nan 0.000 0.447 323 T N 0.294 114.934 114.554 0.144 0.000 2.597 323 T HA -0.266 4.082 4.350 -0.003 0.000 0.267 323 T C 2.058 176.829 174.700 0.117 0.000 1.053 323 T CA 1.963 64.160 62.100 0.162 0.000 1.165 323 T CB -0.440 68.533 68.868 0.175 0.000 0.863 323 T HN 0.656 nan 8.240 nan 0.000 0.427 324 Q N 0.368 120.215 119.800 0.077 0.000 2.084 324 Q HA -0.118 4.221 4.340 -0.003 0.000 0.202 324 Q C 2.540 178.610 176.000 0.116 0.000 0.978 324 Q CA 0.938 56.806 55.803 0.107 0.000 0.844 324 Q CB -0.169 28.606 28.738 0.061 0.000 0.898 324 Q HN 0.524 nan 8.270 nan 0.000 0.426 325 E N 0.767 121.012 120.200 0.075 0.000 2.035 325 E HA -0.271 4.077 4.350 -0.003 0.000 0.204 325 E C 2.032 178.660 176.600 0.046 0.000 1.025 325 E CA 1.424 57.852 56.400 0.045 0.000 0.835 325 E CB -0.249 29.480 29.700 0.049 0.000 0.764 325 E HN 0.347 nan 8.360 nan 0.000 0.457 326 A N 1.220 124.092 122.820 0.087 0.000 1.869 326 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 326 A C 2.104 179.757 177.584 0.114 0.000 1.203 326 A CA 2.078 54.174 52.037 0.098 0.000 0.638 326 A CB -1.170 17.913 19.000 0.139 0.000 0.831 326 A HN 0.410 nan 8.150 nan 0.000 0.450 327 F N -0.099 119.863 119.950 0.019 0.000 2.120 327 F HA -0.201 4.324 4.527 -0.003 0.000 0.300 327 F C 2.142 177.944 175.800 0.003 0.000 1.095 327 F CA 2.312 60.316 58.000 0.008 0.000 1.249 327 F CB -0.489 38.492 39.000 -0.031 0.000 0.995 327 F HN 0.268 nan 8.300 nan 0.000 0.480 328 M N 0.655 120.054 119.600 -0.336 0.000 2.175 328 M HA -0.140 4.338 4.480 -0.003 0.000 0.264 328 M C 2.317 178.451 176.300 -0.276 0.000 1.063 328 M CA 1.740 56.780 55.300 -0.433 0.000 1.119 328 M CB -0.594 31.898 32.600 -0.179 0.000 1.377 328 M HN 0.158 nan 8.290 nan 0.000 0.415 329 K N -0.451 119.863 120.400 -0.144 0.000 2.026 329 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 329 K C 1.892 178.426 176.600 -0.110 0.000 1.048 329 K CA 1.260 57.493 56.287 -0.090 0.000 0.929 329 K CB -0.036 32.445 32.500 -0.031 0.000 0.713 329 K HN 0.250 nan 8.250 nan 0.000 0.439 330 R N 0.081 120.518 120.500 -0.104 0.000 2.148 330 R HA -0.021 4.317 4.340 -0.003 0.000 0.227 330 R C 2.140 178.316 176.300 -0.207 0.000 1.103 330 R CA 1.067 57.096 56.100 -0.119 0.000 0.983 330 R CB -0.681 29.605 30.300 -0.023 0.000 0.874 330 R HN 0.312 nan 8.270 nan 0.000 0.451 331 A N 0.623 123.282 122.820 -0.269 0.000 1.968 331 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 331 A C 2.213 179.671 177.584 -0.210 0.000 1.169 331 A CA 0.940 52.816 52.037 -0.268 0.000 0.638 331 A CB -0.269 18.488 19.000 -0.405 0.000 0.812 331 A HN 0.152 nan 8.150 nan 0.000 0.446 332 M N -0.673 118.821 119.600 -0.177 0.000 2.200 332 M HA -0.074 4.404 4.480 -0.003 0.000 0.265 332 M C 2.548 178.782 176.300 -0.109 0.000 1.066 332 M CA 1.157 56.394 55.300 -0.105 0.000 1.127 332 M CB -0.362 32.194 32.600 -0.074 0.000 1.379 332 M HN 0.480 nan 8.290 nan 0.000 0.420 333 A N 1.092 123.818 122.820 -0.156 0.000 1.865 333 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 333 A C 1.847 179.204 177.584 -0.379 0.000 1.191 333 A CA 2.010 53.900 52.037 -0.245 0.000 0.623 333 A CB -0.907 17.884 19.000 -0.349 0.000 0.826 333 A HN 0.485 nan 8.150 nan 0.000 0.444 334 N N -0.598 117.830 118.700 -0.453 0.000 2.289 334 N HA -0.138 4.600 4.740 -0.003 0.000 0.184 334 N C 1.739 177.028 175.510 -0.368 0.000 1.016 334 N CA 1.363 54.037 53.050 -0.628 0.000 0.872 334 N CB -0.841 36.887 38.487 -1.265 0.000 0.973 334 N HN 0.640 nan 8.380 nan 0.000 0.433 335 C N 1.064 120.266 119.300 -0.163 0.000 2.457 335 C HA 0.032 4.490 4.460 -0.003 0.000 0.278 335 C C 2.554 177.593 174.990 0.080 0.000 1.309 335 C CA 0.610 59.698 59.018 0.117 0.000 1.735 335 C CB -0.784 27.010 27.740 0.090 0.000 1.992 335 C HN 0.405 nan 8.230 nan 0.000 0.493 336 Q N 0.389 120.208 119.800 0.032 0.000 2.119 336 Q HA -0.034 4.304 4.340 -0.003 0.000 0.201 336 Q C 2.481 178.546 176.000 0.108 0.000 0.972 336 Q CA 1.782 57.637 55.803 0.087 0.000 0.847 336 Q CB -0.256 28.574 28.738 0.153 0.000 0.903 336 Q HN 0.788 nan 8.270 nan 0.000 0.433 337 A N 0.780 123.627 122.820 0.045 0.000 1.930 337 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 337 A C 2.173 179.812 177.584 0.092 0.000 1.175 337 A CA 1.399 53.475 52.037 0.065 0.000 0.627 337 A CB -0.691 18.271 19.000 -0.063 0.000 0.815 337 A HN 0.388 nan 8.150 nan 0.000 0.443 338 A N -0.794 122.099 122.820 0.121 0.000 2.248 338 A HA -0.014 4.304 4.320 -0.003 0.000 0.210 338 A C 1.598 179.255 177.584 0.122 0.000 1.174 338 A CA 1.522 53.658 52.037 0.165 0.000 0.750 338 A CB -0.292 18.841 19.000 0.223 0.000 0.780 338 A HN 0.511 nan 8.150 nan 0.000 0.478 339 K N -1.314 119.148 120.400 0.104 0.000 2.414 339 K HA 0.348 4.666 4.320 -0.003 0.000 0.204 339 K C 0.750 177.396 176.600 0.078 0.000 1.026 339 K CA 0.427 56.764 56.287 0.083 0.000 1.108 339 K CB 0.492 33.032 32.500 0.067 0.000 0.855 339 K HN 0.446 nan 8.250 nan 0.000 0.517 340 G N 2.350 111.205 108.800 0.091 0.000 2.338 340 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.296 340 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.296 340 G C -0.025 174.922 174.900 0.079 0.000 1.040 340 G CA 0.344 45.495 45.100 0.086 0.000 1.004 340 G HN 0.486 nan 8.290 nan 0.000 0.509 341 Q N -1.498 118.362 119.800 0.100 0.000 2.089 341 Q HA 0.284 4.622 4.340 -0.003 0.000 0.248 341 Q C -0.127 175.944 176.000 0.118 0.000 0.828 341 Q CA -0.613 55.238 55.803 0.079 0.000 1.102 341 Q CB 1.096 29.870 28.738 0.060 0.000 1.221 341 Q HN 0.591 nan 8.270 nan 0.000 0.455 342 Y N 0.699 121.006 120.300 0.011 0.000 2.323 342 Y HA 0.532 5.080 4.550 -0.003 0.000 0.331 342 Y C -0.900 175.007 175.900 0.013 0.000 1.092 342 Y CA -0.862 57.241 58.100 0.005 0.000 1.150 342 Y CB 0.981 39.444 38.460 0.005 0.000 1.200 342 Y HN -0.166 nan 8.280 nan 0.000 0.472 343 V N 6.704 126.163 119.914 -0.759 0.000 2.733 343 V HA 0.132 4.250 4.120 -0.003 0.000 0.306 343 V C 0.360 176.016 176.094 -0.730 0.000 1.084 343 V CA -0.844 61.058 62.300 -0.664 0.000 0.905 343 V CB 1.342 33.002 31.823 -0.271 0.000 1.010 343 V HN 1.028 nan 8.190 nan 0.000 0.424 344 H N 2.869 121.585 119.070 -0.591 0.000 2.472 344 H HA -0.120 4.434 4.556 -0.003 0.000 0.295 344 H C 1.526 176.764 175.328 -0.151 0.000 1.051 344 H CA 2.973 58.843 56.048 -0.297 0.000 1.138 344 H CB -0.074 29.605 29.762 -0.138 0.000 1.404 344 H HN 0.963 nan 8.280 nan 0.000 0.603 345 T N 0.000 114.494 114.554 -0.100 0.000 3.816 345 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 345 T CA 0.000 62.037 62.100 -0.106 0.000 1.349 345 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 345 T HN 0.000 nan 8.240 nan 0.000 0.658