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 1iqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANEPIQPIKA VTPENADMAE LGKMLFFDPR LSKSGFISCN SCHNLSMGGT DATA SEQUENCE DNITTSIGHK WQQGPINAPT VLNSSMNLAQ FWDGRAKDLK EQAAGPIANP DATA SEQUENCE KEMASTHEIA EKVVASMPQY RERFKKVFGS DEVTIDRITT AIAQFEETLV DATA SEQUENCE TPGSKFDKWL EGDKNALNQD ELEGYNLFKG SGCVQCHNGP AVGGSSYQKM DATA SEQUENCE GVFKPYETKN PAAGRMDVTG NEADRNVFKV PTLRNIELTY PYFHDGGAAT DATA SEQUENCE LEQAVETMGR IQLNREFNKD EVSKIVAFLK TLTGDQPDFK LPILPPSNND DATA SEQUENCE TPRSQPYE 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 N N 1.445 120.163 118.700 0.029 0.000 2.571 2 N HA 0.137 4.876 4.740 -0.002 0.000 0.298 2 N C -0.937 174.632 175.510 0.099 0.000 1.671 2 N CA -0.191 52.891 53.050 0.053 0.000 0.900 2 N CB 0.793 39.306 38.487 0.043 0.000 1.365 2 N HN 0.391 nan 8.380 nan 0.000 0.493 3 E N 1.131 121.412 120.200 0.135 0.000 2.422 3 E HA 0.052 4.401 4.350 -0.002 0.000 0.260 3 E C -1.187 175.553 176.600 0.234 0.000 1.108 3 E CA -1.014 55.532 56.400 0.243 0.000 0.943 3 E CB 0.948 30.852 29.700 0.340 0.000 0.961 3 E HN 0.167 nan 8.360 nan 0.000 0.443 4 P HA 0.026 nan 4.420 nan 0.000 0.233 4 P C 0.325 177.789 177.300 0.273 0.000 1.167 4 P CA 0.955 64.201 63.100 0.242 0.000 0.770 4 P CB 0.476 32.320 31.700 0.240 0.000 0.837 5 I N -0.315 120.467 120.570 0.353 0.000 2.530 5 I HA 0.267 4.436 4.170 -0.002 0.000 0.297 5 I C -0.201 176.069 176.117 0.255 0.000 1.011 5 I CA -0.960 60.545 61.300 0.343 0.000 1.107 5 I CB 2.028 40.336 38.000 0.513 0.000 1.285 5 I HN -0.258 nan 8.210 nan 0.000 0.436 6 Q N 5.840 125.745 119.800 0.177 0.000 2.387 6 Q HA 0.532 4.871 4.340 -0.002 0.000 0.273 6 Q C -2.582 173.469 176.000 0.084 0.000 1.089 6 Q CA -1.752 54.111 55.803 0.101 0.000 0.824 6 Q CB 1.310 30.089 28.738 0.068 0.000 1.367 6 Q HN 0.269 nan 8.270 nan 0.000 0.443 7 P HA 0.106 nan 4.420 nan 0.000 0.272 7 P C -0.690 176.622 177.300 0.019 0.000 1.223 7 P CA -0.075 63.037 63.100 0.019 0.000 0.784 7 P CB 0.560 32.247 31.700 -0.022 0.000 0.923 8 I N 2.143 122.723 120.570 0.016 0.000 2.396 8 I HA 0.201 4.370 4.170 -0.002 0.000 0.292 8 I C 0.752 176.865 176.117 -0.008 0.000 0.999 8 I CA -0.293 61.010 61.300 0.004 0.000 1.310 8 I CB 0.626 38.626 38.000 0.000 0.000 1.404 8 I HN 0.142 nan 8.210 nan 0.000 0.496 9 K N 5.033 125.425 120.400 -0.013 0.000 2.207 9 K HA 0.652 4.971 4.320 -0.002 0.000 0.255 9 K C -0.367 176.220 176.600 -0.021 0.000 0.941 9 K CA -0.809 55.468 56.287 -0.017 0.000 0.825 9 K CB 1.935 34.425 32.500 -0.017 0.000 1.119 9 K HN 0.670 nan 8.250 nan 0.000 0.430 10 A N 1.681 124.488 122.820 -0.021 0.000 2.555 10 A HA 0.126 4.445 4.320 -0.002 0.000 0.233 10 A C -0.081 177.488 177.584 -0.025 0.000 1.060 10 A CA -0.010 52.014 52.037 -0.022 0.000 0.759 10 A CB 0.102 19.091 19.000 -0.017 0.000 0.995 10 A HN 0.414 nan 8.150 nan 0.000 0.506 11 V N 3.040 122.936 119.914 -0.029 0.000 2.376 11 V HA 0.391 4.510 4.120 -0.002 0.000 0.287 11 V C 0.424 176.501 176.094 -0.029 0.000 1.015 11 V CA -0.030 62.249 62.300 -0.033 0.000 0.834 11 V CB 1.401 33.196 31.823 -0.047 0.000 1.001 11 V HN 1.071 nan 8.190 nan 0.000 0.428 12 T N 3.488 118.027 114.554 -0.025 0.000 2.771 12 T HA 0.533 4.882 4.350 -0.002 0.000 0.291 12 T C -2.327 172.357 174.700 -0.026 0.000 0.954 12 T CA -1.793 60.294 62.100 -0.021 0.000 1.045 12 T CB 0.935 69.791 68.868 -0.019 0.000 0.917 12 T HN 0.410 nan 8.240 nan 0.000 0.484 13 P HA 0.092 nan 4.420 nan 0.000 0.262 13 P C 0.837 178.116 177.300 -0.035 0.000 1.182 13 P CA -0.135 62.947 63.100 -0.031 0.000 0.761 13 P CB 0.569 32.254 31.700 -0.026 0.000 0.795 14 E N 3.110 123.288 120.200 -0.037 0.000 2.153 14 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 14 E C 0.337 176.906 176.600 -0.052 0.000 0.988 14 E CA 0.872 57.248 56.400 -0.039 0.000 0.811 14 E CB 0.077 29.756 29.700 -0.036 0.000 0.746 14 E HN 0.282 nan 8.360 nan 0.000 0.466 15 N N -0.685 117.977 118.700 -0.064 0.000 2.664 15 N HA 0.178 4.917 4.740 -0.002 0.000 0.257 15 N C -0.053 175.406 175.510 -0.085 0.000 1.108 15 N CA 0.418 53.413 53.050 -0.090 0.000 0.822 15 N CB 1.359 39.765 38.487 -0.134 0.000 1.199 15 N HN 0.156 nan 8.380 nan 0.000 0.529 16 A N 2.726 125.504 122.820 -0.070 0.000 1.892 16 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 16 A C 1.494 179.032 177.584 -0.078 0.000 1.188 16 A CA 1.695 53.697 52.037 -0.059 0.000 0.631 16 A CB -0.217 18.754 19.000 -0.048 0.000 0.822 16 A HN 0.605 nan 8.150 nan 0.000 0.447 17 D N -0.992 119.349 120.400 -0.100 0.000 2.144 17 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 17 D C 1.881 178.089 176.300 -0.153 0.000 0.984 17 D CA 1.427 55.356 54.000 -0.118 0.000 0.834 17 D CB -0.346 40.379 40.800 -0.126 0.000 0.955 17 D HN 0.550 nan 8.370 nan 0.000 0.465 18 M N 0.219 119.706 119.600 -0.187 0.000 2.175 18 M HA -0.120 4.359 4.480 -0.002 0.000 0.264 18 M C 1.924 178.159 176.300 -0.109 0.000 1.063 18 M CA 1.452 56.623 55.300 -0.215 0.000 1.119 18 M CB 0.124 32.576 32.600 -0.247 0.000 1.377 18 M HN 0.005 nan 8.290 nan 0.000 0.415 19 A N -0.403 122.379 122.820 -0.064 0.000 1.969 19 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 19 A C 1.806 179.362 177.584 -0.048 0.000 1.169 19 A CA 1.860 53.906 52.037 0.015 0.000 0.635 19 A CB -0.624 18.401 19.000 0.042 0.000 0.810 19 A HN 0.578 nan 8.150 nan 0.000 0.445 20 E N -0.355 119.784 120.200 -0.103 0.000 2.106 20 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 20 E C 1.769 178.264 176.600 -0.174 0.000 0.984 20 E CA 0.982 57.286 56.400 -0.161 0.000 0.806 20 E CB -0.300 29.327 29.700 -0.121 0.000 0.750 20 E HN 0.445 nan 8.360 nan 0.000 0.458 21 L N -0.378 120.767 121.223 -0.129 0.000 2.093 21 L HA 0.100 4.439 4.340 -0.002 0.000 0.208 21 L C 2.080 178.899 176.870 -0.085 0.000 1.085 21 L CA 2.283 57.068 54.840 -0.092 0.000 0.755 21 L CB -0.968 40.986 42.059 -0.175 0.000 0.904 21 L HN 0.194 nan 8.230 nan 0.000 0.435 22 G N -0.675 108.066 108.800 -0.098 0.000 2.422 22 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 22 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 22 G C 1.698 176.441 174.900 -0.263 0.000 1.146 22 G CA 0.798 45.876 45.100 -0.037 0.000 0.769 22 G HN 0.454 nan 8.290 nan 0.000 0.547 23 K N -0.185 119.772 120.400 -0.737 0.000 2.026 23 K HA -0.035 4.284 4.320 -0.002 0.000 0.208 23 K C 2.576 178.934 176.600 -0.405 0.000 1.048 23 K CA 1.241 56.688 56.287 -1.400 0.000 0.929 23 K CB -0.239 31.453 32.500 -1.347 0.000 0.713 23 K HN 0.319 nan 8.250 nan 0.000 0.439 24 M N 0.741 120.227 119.600 -0.190 0.000 2.117 24 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 24 M C 2.186 178.611 176.300 0.207 0.000 1.065 24 M CA 1.498 56.827 55.300 0.048 0.000 1.114 24 M CB -0.265 32.407 32.600 0.119 0.000 1.361 24 M HN 0.138 nan 8.290 nan 0.000 0.408 25 L N -1.151 120.172 121.223 0.165 0.000 2.083 25 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 25 L C 2.464 179.432 176.870 0.164 0.000 1.083 25 L CA 1.148 56.076 54.840 0.146 0.000 0.752 25 L CB -0.656 41.449 42.059 0.077 0.000 0.899 25 L HN 0.195 nan 8.230 nan 0.000 0.433 26 F N -0.056 119.910 119.950 0.027 0.000 2.202 26 F HA -0.243 4.283 4.527 -0.001 0.000 0.301 26 F C 1.769 177.539 175.800 -0.051 0.000 1.082 26 F CA 1.516 59.529 58.000 0.021 0.000 1.313 26 F CB -0.028 39.019 39.000 0.079 0.000 1.024 26 F HN -0.074 nan 8.300 nan 0.000 0.495 27 F N -0.541 119.509 119.950 0.167 0.000 2.727 27 F HA 0.126 4.652 4.527 -0.002 0.000 0.302 27 F C 0.599 176.431 175.800 0.053 0.000 1.097 27 F CA -0.137 57.929 58.000 0.110 0.000 1.330 27 F CB -0.249 38.828 39.000 0.129 0.000 1.084 27 F HN -0.246 nan 8.300 nan 0.000 0.578 28 D N 2.330 122.842 120.400 0.187 0.000 2.347 28 D HA 0.115 4.754 4.640 -0.002 0.000 0.235 28 D C -1.676 174.667 176.300 0.071 0.000 1.149 28 D CA -1.975 52.118 54.000 0.155 0.000 0.850 28 D CB 1.527 42.445 40.800 0.196 0.000 1.061 28 D HN 0.033 nan 8.370 nan 0.000 0.487 29 P HA -0.008 nan 4.420 nan 0.000 0.237 29 P C 0.806 178.139 177.300 0.056 0.000 1.178 29 P CA 0.227 63.345 63.100 0.030 0.000 0.766 29 P CB 0.401 32.120 31.700 0.031 0.000 0.876 30 R N -0.423 120.121 120.500 0.074 0.000 2.323 30 R HA 0.170 4.509 4.340 -0.002 0.000 0.198 30 R C 2.102 178.427 176.300 0.041 0.000 0.988 30 R CA 0.221 56.362 56.100 0.068 0.000 1.041 30 R CB -0.480 29.873 30.300 0.088 0.000 0.926 30 R HN 0.265 nan 8.270 nan 0.000 0.476 31 L N 0.663 121.902 121.223 0.028 0.000 2.395 31 L HA -0.006 4.333 4.340 -0.002 0.000 0.218 31 L C 1.002 177.879 176.870 0.012 0.000 1.130 31 L CA 0.297 55.143 54.840 0.010 0.000 0.826 31 L CB -0.222 41.836 42.059 -0.002 0.000 0.941 31 L HN 0.140 nan 8.230 nan 0.000 0.451 32 S N -1.190 114.521 115.700 0.019 0.000 2.654 32 S HA 0.151 4.620 4.470 -0.002 0.000 0.283 32 S C 0.854 175.466 174.600 0.020 0.000 1.180 32 S CA -0.768 57.445 58.200 0.022 0.000 1.021 32 S CB 2.144 65.371 63.200 0.047 0.000 1.018 32 S HN 0.114 nan 8.310 nan 0.000 0.532 33 K N 0.938 121.323 120.400 -0.025 0.000 2.097 33 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 33 K C 2.044 178.665 176.600 0.035 0.000 1.049 33 K CA 1.758 58.012 56.287 -0.055 0.000 0.933 33 K CB -0.535 31.825 32.500 -0.233 0.000 0.717 33 K HN 0.773 nan 8.250 nan 0.000 0.442 34 S N -0.913 114.872 115.700 0.143 0.000 2.461 34 S HA 0.059 4.528 4.470 -0.002 0.000 0.228 34 S C 1.494 176.164 174.600 0.117 0.000 1.005 34 S CA 0.665 58.968 58.200 0.172 0.000 0.942 34 S CB -0.175 63.176 63.200 0.251 0.000 0.776 34 S HN 0.572 nan 8.310 nan 0.000 0.514 35 G N 0.421 109.296 108.800 0.125 0.000 2.148 35 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.254 35 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.254 35 G C 0.191 175.213 174.900 0.203 0.000 0.981 35 G CA 0.447 45.621 45.100 0.124 0.000 0.670 35 G HN 0.654 nan 8.290 nan 0.000 0.528 36 F N 0.189 120.152 119.950 0.021 0.000 2.752 36 F HA 0.537 5.063 4.527 -0.001 0.000 0.310 36 F C 0.816 176.625 175.800 0.016 0.000 1.097 36 F CA -0.821 57.191 58.000 0.020 0.000 1.238 36 F CB 0.604 39.608 39.000 0.006 0.000 1.061 36 F HN 0.093 nan 8.300 nan 0.000 0.591 37 I N 1.475 122.041 120.570 -0.006 0.000 2.362 37 I HA 0.299 4.468 4.170 -0.002 0.000 0.289 37 I C -0.004 176.046 176.117 -0.112 0.000 0.994 37 I CA -0.616 60.609 61.300 -0.124 0.000 1.158 37 I CB 1.472 39.453 38.000 -0.033 0.000 1.315 37 I HN 0.050 nan 8.210 nan 0.000 0.451 38 S N 3.512 119.103 115.700 -0.182 0.000 2.759 38 S HA 0.329 4.798 4.470 -0.002 0.000 0.310 38 S C 0.902 175.310 174.600 -0.320 0.000 1.123 38 S CA -0.750 57.328 58.200 -0.203 0.000 0.959 38 S CB 1.485 64.571 63.200 -0.189 0.000 1.172 38 S HN 0.696 nan 8.310 nan 0.000 0.539 39 C N 1.196 120.195 119.300 -0.502 0.000 2.413 39 C HA -0.041 4.418 4.460 -0.002 0.000 0.277 39 C C 2.721 177.269 174.990 -0.737 0.000 1.265 39 C CA 1.052 59.639 59.018 -0.718 0.000 1.752 39 C CB -1.772 25.085 27.740 -1.472 0.000 1.998 39 C HN 0.978 nan 8.230 nan 0.000 0.489 40 N N 0.923 119.122 118.700 -0.834 0.000 2.364 40 N HA -0.116 4.623 4.740 -0.002 0.000 0.183 40 N C 1.605 176.962 175.510 -0.255 0.000 1.022 40 N CA 1.054 53.835 53.050 -0.449 0.000 0.883 40 N CB 0.010 38.108 38.487 -0.648 0.000 0.965 40 N HN 0.469 nan 8.380 nan 0.000 0.438 41 S N -0.208 115.323 115.700 -0.282 0.000 2.368 41 S HA -0.102 4.367 4.470 -0.002 0.000 0.225 41 S C 1.943 176.401 174.600 -0.236 0.000 1.030 41 S CA 0.973 59.026 58.200 -0.245 0.000 0.999 41 S CB -0.081 62.953 63.200 -0.276 0.000 0.844 41 S HN 0.539 nan 8.310 nan 0.000 0.459 42 C N 0.211 119.339 119.300 -0.287 0.000 2.912 42 C HA 0.257 4.716 4.460 -0.002 0.000 0.274 42 C C 0.627 175.283 174.990 -0.557 0.000 1.248 42 C CA -0.444 58.333 59.018 -0.402 0.000 1.694 42 C CB -0.761 26.705 27.740 -0.457 0.000 2.024 42 C HN 0.534 nan 8.230 nan 0.000 0.605 43 H N 1.176 120.194 119.070 -0.085 0.000 2.379 43 H HA 0.201 4.756 4.556 -0.002 0.000 0.229 43 H C -0.474 174.891 175.328 0.061 0.000 1.423 43 H CA -0.197 55.861 56.048 0.016 0.000 1.375 43 H CB -0.214 29.617 29.762 0.116 0.000 1.592 43 H HN 0.247 nan 8.280 nan 0.000 0.507 44 N N 2.633 121.370 118.700 0.060 0.000 2.416 44 N HA -0.014 4.725 4.740 -0.002 0.000 0.271 44 N C 1.122 176.700 175.510 0.112 0.000 1.245 44 N CA -0.042 53.045 53.050 0.062 0.000 0.940 44 N CB 0.533 39.024 38.487 0.006 0.000 1.175 44 N HN 0.514 nan 8.380 nan 0.000 0.483 45 L N 1.837 123.174 121.223 0.189 0.000 2.633 45 L HA -0.050 4.289 4.340 -0.002 0.000 0.235 45 L C 1.623 178.561 176.870 0.113 0.000 1.163 45 L CA 0.420 55.371 54.840 0.187 0.000 0.859 45 L CB -0.062 42.203 42.059 0.344 0.000 0.973 45 L HN 0.410 nan 8.230 nan 0.000 0.451 46 S N -0.761 115.004 115.700 0.107 0.000 2.524 46 S HA 0.177 4.646 4.470 -0.002 0.000 0.216 46 S C 1.607 176.229 174.600 0.036 0.000 0.987 46 S CA 0.475 58.711 58.200 0.060 0.000 0.909 46 S CB 0.266 63.511 63.200 0.076 0.000 0.781 46 S HN 0.315 nan 8.310 nan 0.000 0.521 47 M N -0.208 119.413 119.600 0.034 0.000 2.306 47 M HA 0.310 4.789 4.480 -0.002 0.000 0.292 47 M C 1.175 177.465 176.300 -0.017 0.000 1.018 47 M CA 0.406 55.713 55.300 0.013 0.000 1.007 47 M CB 0.653 33.254 32.600 0.001 0.000 1.510 47 M HN 0.377 nan 8.290 nan 0.000 0.537 48 G N 0.070 108.866 108.800 -0.007 0.000 2.183 48 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.168 48 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.168 48 G C 0.747 175.641 174.900 -0.010 0.000 1.008 48 G CA -0.061 45.024 45.100 -0.024 0.000 0.677 48 G HN 0.732 nan 8.290 nan 0.000 0.498 49 G N -1.287 107.533 108.800 0.033 0.000 2.143 49 G HA2 0.223 4.182 3.960 -0.002 0.000 0.249 49 G HA3 0.223 4.182 3.960 -0.002 0.000 0.249 49 G C 0.778 175.763 174.900 0.141 0.000 0.981 49 G CA 1.675 46.836 45.100 0.101 0.000 0.665 49 G HN 2.595 nan 8.290 nan 0.000 0.528 50 T N -3.559 111.006 114.554 0.019 0.000 2.716 50 T HA 0.617 4.966 4.350 -0.002 0.000 0.286 50 T C 0.433 175.054 174.700 -0.131 0.000 1.052 50 T CA 0.588 62.655 62.100 -0.054 0.000 1.024 50 T CB 1.696 70.509 68.868 -0.091 0.000 1.349 50 T HN 0.213 nan 8.240 nan 0.000 0.525 51 D N -0.782 119.513 120.400 -0.175 0.000 2.369 51 D HA 0.137 4.776 4.640 -0.002 0.000 0.211 51 D C 0.318 176.532 176.300 -0.143 0.000 1.077 51 D CA -0.417 53.486 54.000 -0.162 0.000 0.842 51 D CB -0.561 40.125 40.800 -0.189 0.000 0.947 51 D HN 0.595 nan 8.370 nan 0.000 0.509 52 N N 0.343 118.926 118.700 -0.194 0.000 2.721 52 N HA -0.164 4.575 4.740 -0.002 0.000 0.249 52 N C -0.288 175.170 175.510 -0.086 0.000 1.072 52 N CA 1.224 54.138 53.050 -0.226 0.000 0.710 52 N CB -1.390 36.962 38.487 -0.225 0.000 0.993 52 N HN 0.642 nan 8.380 nan 0.000 0.547 53 I N -5.680 114.836 120.570 -0.091 0.000 3.145 53 I HA 0.442 4.611 4.170 -0.002 0.000 0.313 53 I C 1.868 177.951 176.117 -0.057 0.000 1.122 53 I CA -0.745 60.524 61.300 -0.052 0.000 0.987 53 I CB 1.357 39.322 38.000 -0.058 0.000 1.236 53 I HN -0.096 nan 8.210 nan 0.000 0.453 54 T N -0.581 113.951 114.554 -0.036 0.000 2.635 54 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 54 T C 0.881 175.560 174.700 -0.034 0.000 1.040 54 T CA 1.886 63.966 62.100 -0.033 0.000 1.156 54 T CB -0.791 68.066 68.868 -0.018 0.000 0.863 54 T HN 0.966 nan 8.240 nan 0.000 0.430 55 T N -1.228 113.302 114.554 -0.039 0.000 2.883 55 T HA 0.606 4.955 4.350 -0.002 0.000 0.301 55 T C -0.737 173.919 174.700 -0.073 0.000 1.158 55 T CA -0.937 61.142 62.100 -0.036 0.000 1.007 55 T CB 1.985 70.840 68.868 -0.022 0.000 1.186 55 T HN 0.154 nan 8.240 nan 0.000 0.499 56 S N 1.067 116.722 115.700 -0.076 0.000 2.564 56 S HA 0.371 4.840 4.470 -0.002 0.000 0.278 56 S C 0.334 174.826 174.600 -0.180 0.000 1.333 56 S CA -0.664 57.456 58.200 -0.133 0.000 1.048 56 S CB -0.185 62.946 63.200 -0.115 0.000 0.900 56 S HN 0.590 nan 8.310 nan 0.000 0.505 57 I N 2.774 123.171 120.570 -0.289 0.000 2.352 57 I HA 0.359 4.528 4.170 -0.002 0.000 0.290 57 I C 1.040 177.000 176.117 -0.261 0.000 1.036 57 I CA -0.035 61.005 61.300 -0.433 0.000 1.336 57 I CB 0.551 38.065 38.000 -0.809 0.000 1.407 57 I HN 0.704 nan 8.210 nan 0.000 0.497 58 G N 3.618 112.328 108.800 -0.150 0.000 2.938 58 G HA2 0.247 4.206 3.960 -0.002 0.000 0.258 58 G HA3 0.247 4.206 3.960 -0.002 0.000 0.258 58 G C -0.845 174.087 174.900 0.053 0.000 1.356 58 G CA -0.663 44.419 45.100 -0.030 0.000 1.052 58 G HN 0.615 nan 8.290 nan 0.000 0.550 59 H N 0.005 119.089 119.070 0.023 0.000 3.140 59 H HA 0.019 4.574 4.556 -0.002 0.000 0.316 59 H C 0.945 176.329 175.328 0.094 0.000 0.986 59 H CA 1.606 57.690 56.048 0.059 0.000 1.397 59 H CB 0.191 29.976 29.762 0.039 0.000 1.377 59 H HN 0.564 nan 8.280 nan 0.000 0.585 60 K N 3.649 123.832 120.400 -0.361 0.000 3.088 60 K HA -0.266 4.053 4.320 -0.002 0.000 0.273 60 K C -0.311 176.393 176.600 0.173 0.000 1.111 60 K CA 0.799 57.006 56.287 -0.134 0.000 0.803 60 K CB -1.221 31.196 32.500 -0.138 0.000 1.226 60 K HN 0.904 nan 8.250 nan 0.000 0.485 61 W N 0.698 121.976 121.300 -0.037 0.000 4.706 61 W HA -0.279 4.380 4.660 -0.002 0.000 0.366 61 W C -0.514 176.014 176.519 0.014 0.000 1.382 61 W CA 1.121 58.470 57.345 0.007 0.000 0.832 61 W CB -1.734 27.731 29.460 0.009 0.000 2.504 61 W HN 0.410 nan 8.180 nan 0.000 1.403 62 Q N 0.642 120.508 119.800 0.109 0.000 2.337 62 Q HA 0.046 4.385 4.340 -0.002 0.000 0.270 62 Q C 0.594 176.598 176.000 0.006 0.000 1.002 62 Q CA 0.309 56.159 55.803 0.078 0.000 0.888 62 Q CB 0.801 29.580 28.738 0.068 0.000 1.222 62 Q HN 0.204 nan 8.270 nan 0.000 0.400 63 Q N 1.655 121.475 119.800 0.033 0.000 2.307 63 Q HA 0.264 4.603 4.340 -0.002 0.000 0.259 63 Q C -0.113 175.883 176.000 -0.006 0.000 0.998 63 Q CA -0.450 55.352 55.803 -0.001 0.000 0.923 63 Q CB 0.654 29.416 28.738 0.040 0.000 1.196 63 Q HN 0.790 nan 8.270 nan 0.000 0.416 64 G N 4.053 112.834 108.800 -0.031 0.000 2.664 64 G HA2 0.108 4.067 3.960 -0.002 0.000 0.242 64 G HA3 0.108 4.067 3.960 -0.002 0.000 0.242 64 G C -1.662 173.239 174.900 0.002 0.000 1.225 64 G CA -0.879 44.214 45.100 -0.012 0.000 0.849 64 G HN 0.715 nan 8.290 nan 0.000 0.581 65 P HA 0.180 nan 4.420 nan 0.000 0.235 65 P C 0.330 177.642 177.300 0.020 0.000 1.177 65 P CA 0.579 63.690 63.100 0.018 0.000 0.785 65 P CB 0.854 32.567 31.700 0.021 0.000 0.885 66 I N -0.951 119.635 120.570 0.027 0.000 3.004 66 I HA 0.267 4.436 4.170 -0.002 0.000 0.305 66 I C -0.837 175.315 176.117 0.058 0.000 1.312 66 I CA -1.246 60.062 61.300 0.012 0.000 0.992 66 I CB 2.677 40.684 38.000 0.011 0.000 1.282 66 I HN -0.289 nan 8.210 nan 0.000 0.449 67 N N 3.462 122.188 118.700 0.044 0.000 2.483 67 N HA 0.211 4.950 4.740 -0.002 0.000 0.264 67 N C -0.511 175.208 175.510 0.349 0.000 1.197 67 N CA -0.029 53.108 53.050 0.144 0.000 0.927 67 N CB 1.268 39.834 38.487 0.131 0.000 1.065 67 N HN 0.622 nan 8.380 nan 0.000 0.461 68 A N 5.432 128.366 122.820 0.191 0.000 2.404 68 A HA 0.313 4.632 4.320 -0.002 0.000 0.273 68 A C -2.002 175.712 177.584 0.217 0.000 1.144 68 A CA -1.139 51.011 52.037 0.188 0.000 0.806 68 A CB 0.206 19.167 19.000 -0.065 0.000 1.080 68 A HN 0.570 nan 8.150 nan 0.000 0.509 69 P HA 0.175 nan 4.420 nan 0.000 0.276 69 P C 0.093 177.473 177.300 0.133 0.000 1.252 69 P CA -0.145 63.006 63.100 0.085 0.000 0.802 69 P CB 0.795 32.395 31.700 -0.165 0.000 1.035 70 T N -0.507 114.071 114.554 0.040 0.000 2.897 70 T HA 0.177 4.526 4.350 -0.002 0.000 0.294 70 T C 1.337 176.021 174.700 -0.026 0.000 1.004 70 T CA -0.543 61.589 62.100 0.053 0.000 1.106 70 T CB -0.002 68.865 68.868 -0.001 0.000 0.949 70 T HN 0.233 nan 8.240 nan 0.000 0.520 71 V N 3.842 123.732 119.914 -0.040 0.000 3.129 71 V HA 0.329 4.448 4.120 -0.002 0.000 0.259 71 V C 1.111 177.123 176.094 -0.136 0.000 1.116 71 V CA 0.440 62.651 62.300 -0.149 0.000 1.127 71 V CB -1.008 30.718 31.823 -0.163 0.000 0.742 71 V HN 0.699 nan 8.190 nan 0.000 0.474 72 L N 2.989 124.156 121.223 -0.093 0.000 2.534 72 L HA 0.234 4.573 4.340 -0.002 0.000 0.271 72 L C 1.043 177.855 176.870 -0.097 0.000 1.178 72 L CA 0.427 55.208 54.840 -0.099 0.000 0.907 72 L CB -0.322 41.698 42.059 -0.066 0.000 1.164 72 L HN 0.454 nan 8.230 nan 0.000 0.482 73 N N 0.668 119.304 118.700 -0.107 0.000 2.828 73 N HA -0.212 4.527 4.740 -0.002 0.000 0.248 73 N C 1.344 176.796 175.510 -0.098 0.000 1.044 73 N CA 1.231 54.227 53.050 -0.091 0.000 0.851 73 N CB -0.958 37.491 38.487 -0.063 0.000 1.136 73 N HN 0.849 nan 8.380 nan 0.000 0.572 74 S N -0.607 115.020 115.700 -0.122 0.000 2.469 74 S HA -0.126 4.343 4.470 -0.002 0.000 0.238 74 S C 1.929 176.456 174.600 -0.121 0.000 0.998 74 S CA 1.275 59.396 58.200 -0.132 0.000 0.957 74 S CB -0.344 62.758 63.200 -0.164 0.000 0.764 74 S HN 0.531 nan 8.310 nan 0.000 0.514 75 S N 1.693 117.324 115.700 -0.115 0.000 2.469 75 S HA 0.068 4.537 4.470 -0.002 0.000 0.238 75 S C 1.593 176.147 174.600 -0.077 0.000 0.998 75 S CA 0.865 59.007 58.200 -0.097 0.000 0.957 75 S CB -0.750 62.393 63.200 -0.096 0.000 0.764 75 S HN 0.597 nan 8.310 nan 0.000 0.514 76 M N 1.180 120.736 119.600 -0.073 0.000 2.495 76 M HA 0.223 4.702 4.480 -0.002 0.000 0.237 76 M C -0.291 175.971 176.300 -0.064 0.000 1.131 76 M CA -0.187 55.078 55.300 -0.057 0.000 1.032 76 M CB -0.219 32.356 32.600 -0.043 0.000 1.513 76 M HN 0.126 nan 8.290 nan 0.000 0.488 77 N N 1.977 120.628 118.700 -0.081 0.000 2.518 77 N HA 0.053 4.792 4.740 -0.002 0.000 0.266 77 N C 1.070 176.527 175.510 -0.090 0.000 1.196 77 N CA 0.040 53.033 53.050 -0.094 0.000 0.947 77 N CB 0.966 39.386 38.487 -0.111 0.000 1.098 77 N HN 0.332 nan 8.380 nan 0.000 0.450 78 L N -0.759 120.395 121.223 -0.115 0.000 2.376 78 L HA 0.313 4.653 4.340 -0.002 0.000 0.219 78 L C 0.578 177.408 176.870 -0.068 0.000 1.133 78 L CA 0.766 55.540 54.840 -0.110 0.000 0.816 78 L CB -0.013 41.933 42.059 -0.188 0.000 0.933 78 L HN 0.441 nan 8.230 nan 0.000 0.449 79 A N -0.669 122.117 122.820 -0.057 0.000 2.566 79 A HA 0.668 4.987 4.320 -0.002 0.000 0.290 79 A C -1.511 176.066 177.584 -0.013 0.000 1.071 79 A CA -0.817 51.230 52.037 0.016 0.000 0.658 79 A CB 0.959 20.047 19.000 0.146 0.000 1.285 79 A HN 0.127 nan 8.150 nan 0.000 0.427 80 Q N -0.212 119.576 119.800 -0.021 0.000 2.301 80 Q HA 0.837 5.176 4.340 -0.002 0.000 0.267 80 Q C -0.948 175.041 176.000 -0.017 0.000 1.035 80 Q CA -0.276 55.433 55.803 -0.156 0.000 0.856 80 Q CB 1.456 29.971 28.738 -0.372 0.000 1.337 80 Q HN 0.856 nan 8.270 nan 0.000 0.450 81 F N -1.748 118.221 119.950 0.032 0.000 2.183 81 F HA -0.258 4.268 4.527 -0.001 0.000 0.318 81 F C 0.159 176.047 175.800 0.147 0.000 1.293 81 F CA -0.524 57.533 58.000 0.095 0.000 0.912 81 F CB -0.351 38.738 39.000 0.149 0.000 4.135 81 F HN 0.665 nan 8.300 nan 0.000 0.137 82 W N 0.730 122.275 121.300 0.408 0.000 2.350 82 W HA -0.172 4.487 4.660 -0.001 0.000 0.289 82 W C 2.052 178.799 176.519 0.381 0.000 1.215 82 W CA 1.628 59.195 57.345 0.371 0.000 1.236 82 W CB -0.235 29.438 29.460 0.354 0.000 1.130 82 W HN 0.557 nan 8.180 nan 0.000 0.541 83 D N -1.672 119.019 120.400 0.486 0.000 2.363 83 D HA 0.152 4.791 4.640 -0.002 0.000 0.214 83 D C 1.647 178.069 176.300 0.202 0.000 1.093 83 D CA 0.483 54.624 54.000 0.235 0.000 0.837 83 D CB -0.583 40.273 40.800 0.094 0.000 0.948 83 D HN 0.075 nan 8.370 nan 0.000 0.507 84 G N 2.264 111.287 108.800 0.371 0.000 2.283 84 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.280 84 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.280 84 G C 1.054 176.112 174.900 0.264 0.000 1.029 84 G CA 0.626 45.952 45.100 0.375 0.000 0.840 84 G HN 0.628 nan 8.290 nan 0.000 0.505 85 R N -0.852 119.812 120.500 0.274 0.000 2.235 85 R HA 0.448 4.787 4.340 -0.002 0.000 0.213 85 R C 1.145 177.590 176.300 0.242 0.000 1.059 85 R CA 1.066 57.289 56.100 0.205 0.000 0.997 85 R CB 0.115 30.500 30.300 0.141 0.000 0.884 85 R HN 1.007 nan 8.270 nan 0.000 0.462 86 A N 2.188 125.196 122.820 0.313 0.000 2.288 86 A HA 0.251 4.570 4.320 -0.002 0.000 0.320 86 A C 0.713 178.355 177.584 0.097 0.000 1.217 86 A CA -0.921 51.235 52.037 0.198 0.000 0.840 86 A CB 1.233 20.320 19.000 0.145 0.000 1.179 86 A HN 0.388 nan 8.150 nan 0.000 0.504 87 K N 1.263 121.706 120.400 0.072 0.000 2.148 87 K HA -0.060 4.259 4.320 -0.002 0.000 0.204 87 K C -0.239 176.367 176.600 0.011 0.000 1.050 87 K CA 1.715 58.031 56.287 0.048 0.000 0.942 87 K CB -0.192 32.333 32.500 0.043 0.000 0.724 87 K HN 0.760 nan 8.250 nan 0.000 0.446 88 D N -1.686 118.707 120.400 -0.011 0.000 2.692 88 D HA 0.107 4.746 4.640 -0.002 0.000 0.303 88 D C 0.656 176.914 176.300 -0.070 0.000 1.278 88 D CA -0.808 53.169 54.000 -0.039 0.000 0.852 88 D CB 0.260 41.046 40.800 -0.023 0.000 1.375 88 D HN -0.104 nan 8.370 nan 0.000 0.453 89 L N -0.353 120.824 121.223 -0.078 0.000 2.079 89 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 89 L C 2.486 179.323 176.870 -0.056 0.000 1.081 89 L CA 1.439 56.225 54.840 -0.090 0.000 0.752 89 L CB -0.413 41.598 42.059 -0.080 0.000 0.896 89 L HN 0.522 nan 8.230 nan 0.000 0.433 90 K N 0.490 120.873 120.400 -0.028 0.000 2.002 90 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 90 K C 2.098 178.693 176.600 -0.009 0.000 1.048 90 K CA 1.868 58.150 56.287 -0.010 0.000 0.930 90 K CB -0.078 32.422 32.500 0.001 0.000 0.714 90 K HN 0.264 nan 8.250 nan 0.000 0.438 91 E N 0.127 120.325 120.200 -0.003 0.000 2.077 91 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 91 E C 2.220 178.845 176.600 0.041 0.000 0.989 91 E CA 1.046 57.461 56.400 0.025 0.000 0.800 91 E CB 0.022 29.746 29.700 0.040 0.000 0.746 91 E HN 0.295 nan 8.360 nan 0.000 0.452 92 Q N 0.661 120.446 119.800 -0.026 0.000 2.096 92 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 92 Q C 1.989 177.993 176.000 0.006 0.000 0.982 92 Q CA 1.731 57.476 55.803 -0.096 0.000 0.850 92 Q CB -0.364 28.147 28.738 -0.378 0.000 0.901 92 Q HN 0.337 nan 8.270 nan 0.000 0.422 93 A N 0.670 123.485 122.820 -0.009 0.000 2.024 93 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 93 A C 2.250 179.863 177.584 0.049 0.000 1.164 93 A CA 1.914 53.965 52.037 0.023 0.000 0.643 93 A CB -0.728 18.282 19.000 0.017 0.000 0.806 93 A HN 0.501 nan 8.150 nan 0.000 0.451 94 A N -0.635 122.213 122.820 0.047 0.000 2.066 94 A HA 0.242 4.561 4.320 -0.002 0.000 0.218 94 A C 2.240 179.976 177.584 0.253 0.000 1.157 94 A CA 1.545 53.613 52.037 0.052 0.000 0.670 94 A CB -1.049 17.944 19.000 -0.011 0.000 0.804 94 A HN 0.633 nan 8.150 nan 0.000 0.453 95 G N 0.944 109.888 108.800 0.240 0.000 2.484 95 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 95 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 95 G C 0.110 175.128 174.900 0.198 0.000 1.219 95 G CA 1.196 46.449 45.100 0.256 0.000 0.791 95 G HN 0.517 nan 8.290 nan 0.000 0.550 96 P HA -0.102 nan 4.420 nan 0.000 0.216 96 P C 2.031 179.387 177.300 0.093 0.000 1.150 96 P CA 1.065 64.245 63.100 0.134 0.000 0.837 96 P CB -0.148 31.631 31.700 0.132 0.000 0.786 97 I N 0.059 120.694 120.570 0.108 0.000 2.194 97 I HA -0.231 3.938 4.170 -0.002 0.000 0.246 97 I C 2.252 178.423 176.117 0.091 0.000 1.093 97 I CA 1.906 63.265 61.300 0.099 0.000 1.355 97 I CB -0.612 37.468 38.000 0.134 0.000 1.046 97 I HN -0.042 nan 8.210 nan 0.000 0.413 98 A N -0.399 122.482 122.820 0.103 0.000 2.430 98 A HA 0.102 4.422 4.320 -0.002 0.000 0.243 98 A C 0.689 178.260 177.584 -0.021 0.000 1.254 98 A CA -0.210 51.819 52.037 -0.012 0.000 0.914 98 A CB -0.279 18.607 19.000 -0.191 0.000 0.998 98 A HN 0.292 nan 8.150 nan 0.000 0.515 99 N N 1.689 120.399 118.700 0.017 0.000 2.401 99 N HA 0.132 4.871 4.740 -0.002 0.000 0.255 99 N C -1.669 173.840 175.510 -0.002 0.000 1.110 99 N CA -1.907 51.149 53.050 0.010 0.000 0.949 99 N CB 1.383 39.891 38.487 0.034 0.000 1.110 99 N HN 0.091 nan 8.380 nan 0.000 0.490 100 P HA -0.129 nan 4.420 nan 0.000 0.221 100 P C 0.317 177.632 177.300 0.025 0.000 1.145 100 P CA 1.242 64.336 63.100 -0.011 0.000 0.795 100 P CB 0.449 32.142 31.700 -0.012 0.000 0.775 101 K N -0.630 119.786 120.400 0.027 0.000 2.400 101 K HA 0.056 4.375 4.320 -0.002 0.000 0.194 101 K C 1.475 178.100 176.600 0.043 0.000 1.033 101 K CA 0.520 56.830 56.287 0.039 0.000 1.021 101 K CB 0.391 32.905 32.500 0.023 0.000 0.808 101 K HN 0.335 nan 8.250 nan 0.000 0.505 102 E N 0.102 120.326 120.200 0.040 0.000 3.376 102 E HA 0.167 4.516 4.350 -0.002 0.000 0.294 102 E C 1.545 178.174 176.600 0.049 0.000 0.882 102 E CA -0.278 56.144 56.400 0.036 0.000 1.130 102 E CB 0.035 29.756 29.700 0.035 0.000 2.830 102 E HN -0.054 nan 8.360 nan 0.000 0.562 103 M N 0.504 120.122 119.600 0.029 0.000 2.319 103 M HA 0.100 4.579 4.480 -0.002 0.000 0.265 103 M C 1.075 177.359 176.300 -0.026 0.000 1.068 103 M CA 1.016 56.328 55.300 0.021 0.000 1.118 103 M CB 0.027 32.634 32.600 0.012 0.000 1.395 103 M HN 0.458 nan 8.290 nan 0.000 0.435 104 A N 0.525 123.316 122.820 -0.048 0.000 2.826 104 A HA -0.189 4.130 4.320 -0.002 0.000 0.274 104 A C 0.900 178.395 177.584 -0.148 0.000 1.443 104 A CA 0.966 52.924 52.037 -0.132 0.000 0.833 104 A CB -1.969 16.855 19.000 -0.293 0.000 1.023 104 A HN 0.511 nan 8.150 nan 0.000 0.600 105 S N -1.494 114.159 115.700 -0.077 0.000 2.561 105 S HA 0.888 5.357 4.470 -0.002 0.000 0.282 105 S C 0.502 175.075 174.600 -0.045 0.000 1.123 105 S CA 0.833 58.998 58.200 -0.058 0.000 1.011 105 S CB 1.144 64.331 63.200 -0.021 0.000 1.244 105 S HN 1.901 nan 8.310 nan 0.000 0.503 106 T N -2.153 112.388 114.554 -0.021 0.000 2.883 106 T HA 0.483 4.832 4.350 -0.002 0.000 0.301 106 T C 0.320 175.059 174.700 0.064 0.000 1.158 106 T CA -0.587 61.488 62.100 -0.041 0.000 1.007 106 T CB 0.829 69.663 68.868 -0.058 0.000 1.186 106 T HN 0.678 nan 8.240 nan 0.000 0.499 107 H N 0.153 119.211 119.070 -0.020 0.000 2.387 107 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 107 H C 1.685 176.993 175.328 -0.033 0.000 1.090 107 H CA 1.561 57.595 56.048 -0.023 0.000 1.332 107 H CB 0.299 30.051 29.762 -0.016 0.000 1.386 107 H HN 0.668 nan 8.280 nan 0.000 0.516 108 E N 0.958 121.211 120.200 0.089 0.000 2.051 108 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 108 E C 2.163 178.767 176.600 0.006 0.000 0.991 108 E CA 0.910 57.327 56.400 0.028 0.000 0.799 108 E CB -0.153 29.551 29.700 0.007 0.000 0.748 108 E HN 0.486 nan 8.360 nan 0.000 0.449 109 I N 0.735 121.308 120.570 0.006 0.000 2.202 109 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 109 I C 2.337 178.448 176.117 -0.009 0.000 1.091 109 I CA 1.030 62.327 61.300 -0.005 0.000 1.368 109 I CB -0.402 37.594 38.000 -0.008 0.000 1.058 109 I HN 0.100 nan 8.210 nan 0.000 0.410 110 A N 0.600 123.422 122.820 0.002 0.000 1.908 110 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 110 A C 2.198 179.748 177.584 -0.057 0.000 1.181 110 A CA 1.893 53.920 52.037 -0.016 0.000 0.627 110 A CB -0.632 18.371 19.000 0.005 0.000 0.818 110 A HN 0.469 nan 8.150 nan 0.000 0.445 111 E N -0.290 119.875 120.200 -0.058 0.000 2.077 111 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 111 E C 2.096 178.628 176.600 -0.113 0.000 0.989 111 E CA 1.426 57.761 56.400 -0.109 0.000 0.800 111 E CB -0.157 29.490 29.700 -0.089 0.000 0.746 111 E HN 0.600 nan 8.360 nan 0.000 0.452 112 K N 0.433 120.793 120.400 -0.068 0.000 2.057 112 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 112 K C 2.205 178.777 176.600 -0.047 0.000 1.049 112 K CA 1.018 57.273 56.287 -0.054 0.000 0.931 112 K CB -0.075 32.407 32.500 -0.031 0.000 0.714 112 K HN -0.022 nan 8.250 nan 0.000 0.440 113 V N 1.054 120.945 119.914 -0.039 0.000 2.261 113 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 113 V C 2.289 178.369 176.094 -0.022 0.000 1.047 113 V CA 1.648 63.939 62.300 -0.015 0.000 1.015 113 V CB -0.365 31.456 31.823 -0.004 0.000 0.642 113 V HN 0.079 nan 8.190 nan 0.000 0.446 114 V N 0.341 120.193 119.914 -0.102 0.000 2.343 114 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 114 V C 2.648 178.660 176.094 -0.137 0.000 1.051 114 V CA 1.948 64.131 62.300 -0.195 0.000 1.036 114 V CB -1.186 30.393 31.823 -0.407 0.000 0.654 114 V HN 0.559 nan 8.190 nan 0.000 0.451 115 A N 0.711 123.422 122.820 -0.181 0.000 2.067 115 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 115 A C 2.467 180.022 177.584 -0.048 0.000 1.158 115 A CA 1.725 53.669 52.037 -0.154 0.000 0.661 115 A CB -0.602 18.297 19.000 -0.170 0.000 0.801 115 A HN 0.693 nan 8.150 nan 0.000 0.452 116 S N -0.835 114.856 115.700 -0.014 0.000 2.447 116 S HA 0.075 4.544 4.470 -0.002 0.000 0.233 116 S C 0.803 175.429 174.600 0.044 0.000 1.006 116 S CA 0.453 58.661 58.200 0.014 0.000 0.957 116 S CB -0.455 62.757 63.200 0.020 0.000 0.773 116 S HN 0.478 nan 8.310 nan 0.000 0.507 117 M N 1.927 121.581 119.600 0.089 0.000 2.080 117 M HA 0.358 4.837 4.480 -0.002 0.000 0.350 117 M C -2.135 174.228 176.300 0.105 0.000 1.173 117 M CA -2.312 53.055 55.300 0.113 0.000 1.052 117 M CB 1.689 34.404 32.600 0.193 0.000 1.577 117 M HN -0.073 nan 8.290 nan 0.000 0.455 118 P HA -0.208 nan 4.420 nan 0.000 0.216 118 P C 0.828 178.167 177.300 0.066 0.000 1.153 118 P CA 1.473 64.604 63.100 0.053 0.000 0.858 118 P CB 0.194 31.912 31.700 0.030 0.000 0.789 119 Q N -1.946 117.873 119.800 0.032 0.000 2.135 119 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 119 Q C 2.102 178.137 176.000 0.059 0.000 0.981 119 Q CA 1.684 57.482 55.803 -0.008 0.000 0.856 119 Q CB -1.109 27.563 28.738 -0.109 0.000 0.902 119 Q HN 0.439 nan 8.270 nan 0.000 0.425 120 Y N 0.138 120.500 120.300 0.102 0.000 2.184 120 Y HA -0.087 4.462 4.550 -0.002 0.000 0.290 120 Y C 2.319 178.375 175.900 0.259 0.000 1.129 120 Y CA 0.554 58.775 58.100 0.202 0.000 1.144 120 Y CB 0.160 38.720 38.460 0.167 0.000 0.995 120 Y HN 0.007 nan 8.280 nan 0.000 0.513 121 R N 0.215 120.876 120.500 0.269 0.000 2.103 121 R HA -0.230 4.109 4.340 -0.002 0.000 0.242 121 R C 2.078 178.511 176.300 0.220 0.000 1.142 121 R CA 1.700 57.896 56.100 0.160 0.000 0.960 121 R CB -0.380 29.960 30.300 0.067 0.000 0.858 121 R HN 0.463 nan 8.270 nan 0.000 0.439 122 E N 0.577 120.884 120.200 0.179 0.000 2.077 122 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 122 E C 2.074 178.773 176.600 0.165 0.000 0.989 122 E CA 1.070 57.552 56.400 0.137 0.000 0.800 122 E CB 0.120 29.869 29.700 0.082 0.000 0.746 122 E HN 0.291 nan 8.360 nan 0.000 0.452 123 R N -0.628 120.003 120.500 0.218 0.000 2.075 123 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 123 R C 2.288 178.706 176.300 0.197 0.000 1.126 123 R CA 1.169 57.371 56.100 0.171 0.000 0.963 123 R CB -0.278 30.127 30.300 0.175 0.000 0.858 123 R HN 0.146 nan 8.270 nan 0.000 0.435 124 F N 1.415 121.477 119.950 0.187 0.000 2.161 124 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 124 F C 2.486 178.441 175.800 0.259 0.000 1.089 124 F CA 1.435 59.610 58.000 0.291 0.000 1.282 124 F CB -0.200 38.931 39.000 0.217 0.000 1.010 124 F HN -0.030 nan 8.300 nan 0.000 0.485 125 K N 0.803 121.399 120.400 0.327 0.000 2.057 125 K HA -0.219 4.100 4.320 -0.002 0.000 0.206 125 K C 2.119 178.787 176.600 0.114 0.000 1.050 125 K CA 1.496 57.904 56.287 0.201 0.000 0.935 125 K CB -0.169 32.416 32.500 0.142 0.000 0.715 125 K HN 0.092 nan 8.250 nan 0.000 0.439 126 K N 0.110 120.553 120.400 0.071 0.000 2.439 126 K HA -0.021 4.298 4.320 -0.002 0.000 0.197 126 K C 1.379 177.936 176.600 -0.071 0.000 1.041 126 K CA 0.545 56.834 56.287 0.003 0.000 0.970 126 K CB 0.397 32.894 32.500 -0.004 0.000 0.773 126 K HN 0.028 nan 8.250 nan 0.000 0.479 127 V N -0.574 119.268 119.914 -0.120 0.000 2.627 127 V HA 0.051 4.170 4.120 -0.002 0.000 0.239 127 V C 0.791 176.582 176.094 -0.505 0.000 1.077 127 V CA 0.841 62.899 62.300 -0.403 0.000 1.103 127 V CB -0.116 31.298 31.823 -0.682 0.000 0.802 127 V HN 0.144 nan 8.190 nan 0.000 0.482 128 F N 0.708 120.667 119.950 0.014 0.000 2.647 128 F HA 0.563 5.089 4.527 -0.001 0.000 0.300 128 F C 1.767 177.592 175.800 0.043 0.000 1.106 128 F CA 0.591 58.611 58.000 0.033 0.000 1.313 128 F CB 0.161 39.200 39.000 0.065 0.000 1.007 128 F HN 0.242 nan 8.300 nan 0.000 0.536 129 G N 0.036 108.923 108.800 0.144 0.000 2.507 129 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.240 129 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.240 129 G C 0.673 175.646 174.900 0.122 0.000 1.119 129 G CA 0.565 45.729 45.100 0.106 0.000 0.664 129 G HN 0.492 nan 8.290 nan 0.000 0.516 130 S N 0.748 116.549 115.700 0.169 0.000 2.638 130 S HA 0.526 4.995 4.470 -0.002 0.000 0.298 130 S C 0.959 175.663 174.600 0.172 0.000 1.111 130 S CA 0.523 58.804 58.200 0.134 0.000 1.027 130 S CB 1.453 64.716 63.200 0.104 0.000 1.064 130 S HN 0.524 nan 8.310 nan 0.000 0.525 131 D N 0.975 121.444 120.400 0.116 0.000 2.349 131 D HA 0.007 4.646 4.640 -0.002 0.000 0.214 131 D C 0.098 176.417 176.300 0.033 0.000 1.063 131 D CA -0.088 53.983 54.000 0.118 0.000 0.847 131 D CB -0.199 40.649 40.800 0.080 0.000 0.933 131 D HN 0.769 nan 8.370 nan 0.000 0.513 132 E N 0.562 120.764 120.200 0.004 0.000 2.373 132 E HA 0.344 4.693 4.350 -0.002 0.000 0.267 132 E C -0.435 176.052 176.600 -0.189 0.000 1.032 132 E CA -0.820 55.528 56.400 -0.085 0.000 0.889 132 E CB 1.773 31.440 29.700 -0.056 0.000 0.984 132 E HN -0.167 nan 8.360 nan 0.000 0.425 133 V N 2.794 122.506 119.914 -0.337 0.000 2.398 133 V HA 0.400 4.519 4.120 -0.002 0.000 0.286 133 V C 0.123 176.046 176.094 -0.285 0.000 1.026 133 V CA -0.490 61.486 62.300 -0.541 0.000 0.868 133 V CB 1.148 32.465 31.823 -0.843 0.000 0.982 133 V HN 0.933 nan 8.190 nan 0.000 0.443 134 T N 1.220 115.653 114.554 -0.202 0.000 2.907 134 T HA 0.507 4.856 4.350 -0.002 0.000 0.292 134 T C 0.696 175.328 174.700 -0.113 0.000 1.043 134 T CA -0.568 61.451 62.100 -0.136 0.000 1.003 134 T CB 1.863 70.660 68.868 -0.118 0.000 1.084 134 T HN 0.290 nan 8.240 nan 0.000 0.483 135 I N 1.119 121.622 120.570 -0.112 0.000 2.423 135 I HA -0.068 4.101 4.170 -0.002 0.000 0.254 135 I C 1.795 177.829 176.117 -0.139 0.000 1.151 135 I CA 1.626 62.835 61.300 -0.151 0.000 1.421 135 I CB -0.554 37.290 38.000 -0.260 0.000 1.079 135 I HN 0.944 nan 8.210 nan 0.000 0.431 136 D N -0.010 120.319 120.400 -0.119 0.000 2.117 136 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 136 D C 2.323 178.547 176.300 -0.126 0.000 0.982 136 D CA 1.440 55.377 54.000 -0.105 0.000 0.828 136 D CB -0.036 40.710 40.800 -0.091 0.000 0.967 136 D HN 0.309 nan 8.370 nan 0.000 0.464 137 R N -0.291 120.090 120.500 -0.198 0.000 2.115 137 R HA 0.063 4.402 4.340 -0.002 0.000 0.226 137 R C 2.475 178.717 176.300 -0.098 0.000 1.100 137 R CA 0.676 56.542 56.100 -0.389 0.000 0.980 137 R CB -0.151 29.750 30.300 -0.665 0.000 0.875 137 R HN 0.333 nan 8.270 nan 0.000 0.445 138 I N 0.636 121.229 120.570 0.039 0.000 2.179 138 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 138 I C 2.552 178.688 176.117 0.032 0.000 1.088 138 I CA 1.846 63.198 61.300 0.087 0.000 1.357 138 I CB -0.529 37.501 38.000 0.050 0.000 1.051 138 I HN 0.307 nan 8.210 nan 0.000 0.409 139 T N -2.882 111.666 114.554 -0.009 0.000 2.904 139 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 139 T C 1.820 176.538 174.700 0.030 0.000 1.059 139 T CA 1.621 63.721 62.100 0.001 0.000 1.137 139 T CB -0.759 68.087 68.868 -0.037 0.000 0.879 139 T HN 0.191 nan 8.240 nan 0.000 0.467 140 T N 2.099 116.674 114.554 0.035 0.000 2.746 140 T HA 0.079 4.429 4.350 -0.002 0.000 0.267 140 T C 2.449 177.223 174.700 0.122 0.000 1.039 140 T CA 1.350 63.501 62.100 0.085 0.000 1.142 140 T CB -0.786 68.164 68.868 0.137 0.000 0.866 140 T HN 0.607 nan 8.240 nan 0.000 0.444 141 A N 0.986 123.895 122.820 0.147 0.000 1.898 141 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 141 A C 2.280 179.923 177.584 0.100 0.000 1.181 141 A CA 1.121 53.224 52.037 0.111 0.000 0.620 141 A CB -0.719 18.308 19.000 0.046 0.000 0.819 141 A HN 0.519 nan 8.150 nan 0.000 0.442 142 I N -0.194 120.444 120.570 0.113 0.000 2.179 142 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 142 I C 2.993 179.209 176.117 0.165 0.000 1.088 142 I CA 1.069 62.482 61.300 0.188 0.000 1.357 142 I CB -0.408 37.703 38.000 0.184 0.000 1.051 142 I HN 0.360 nan 8.210 nan 0.000 0.409 143 A N 0.293 123.165 122.820 0.086 0.000 1.908 143 A HA -0.317 4.002 4.320 -0.002 0.000 0.218 143 A C 2.237 179.831 177.584 0.016 0.000 1.181 143 A CA 2.178 54.233 52.037 0.031 0.000 0.627 143 A CB -0.678 18.330 19.000 0.013 0.000 0.818 143 A HN 0.454 nan 8.150 nan 0.000 0.445 144 Q N -1.115 118.712 119.800 0.044 0.000 2.084 144 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 144 Q C 1.688 177.711 176.000 0.039 0.000 0.978 144 Q CA 2.111 57.929 55.803 0.025 0.000 0.844 144 Q CB -0.599 28.152 28.738 0.023 0.000 0.898 144 Q HN 0.616 nan 8.270 nan 0.000 0.426 145 F N 1.179 121.080 119.950 -0.081 0.000 2.134 145 F HA -0.078 4.448 4.527 -0.002 0.000 0.299 145 F C 1.601 177.311 175.800 -0.150 0.000 1.097 145 F CA 1.971 59.895 58.000 -0.127 0.000 1.264 145 F CB -0.322 38.595 39.000 -0.138 0.000 1.001 145 F HN 0.194 nan 8.300 nan 0.000 0.479 146 E N -0.164 119.847 120.200 -0.316 0.000 2.265 146 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 146 E C 1.944 178.356 176.600 -0.312 0.000 0.996 146 E CA 0.950 57.090 56.400 -0.434 0.000 0.832 146 E CB -0.185 29.380 29.700 -0.224 0.000 0.756 146 E HN 0.483 nan 8.360 nan 0.000 0.491 147 E N -0.018 120.063 120.200 -0.199 0.000 2.268 147 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 147 E C 2.138 178.643 176.600 -0.158 0.000 0.995 147 E CA 1.439 57.753 56.400 -0.144 0.000 0.836 147 E CB -0.097 29.551 29.700 -0.087 0.000 0.763 147 E HN 0.375 nan 8.360 nan 0.000 0.491 148 T N -1.828 112.598 114.554 -0.213 0.000 3.100 148 T HA 0.092 4.441 4.350 -0.002 0.000 0.253 148 T C 1.452 176.024 174.700 -0.212 0.000 1.118 148 T CA -0.059 61.936 62.100 -0.175 0.000 1.058 148 T CB -0.171 68.620 68.868 -0.127 0.000 0.953 148 T HN 0.005 nan 8.240 nan 0.000 0.515 149 L N 3.368 124.399 121.223 -0.320 0.000 2.919 149 L HA 0.323 4.662 4.340 -0.002 0.000 0.242 149 L C 0.342 177.112 176.870 -0.167 0.000 1.366 149 L CA -0.718 53.954 54.840 -0.280 0.000 1.212 149 L CB -0.628 41.182 42.059 -0.415 0.000 1.604 149 L HN 0.278 nan 8.230 nan 0.000 0.433 150 V N -2.809 117.033 119.914 -0.119 0.000 2.837 150 V HA 0.571 4.690 4.120 -0.002 0.000 0.310 150 V C 0.658 176.715 176.094 -0.061 0.000 1.059 150 V CA -0.395 61.856 62.300 -0.083 0.000 1.004 150 V CB 1.458 33.241 31.823 -0.066 0.000 1.045 150 V HN 0.403 nan 8.190 nan 0.000 0.465 151 T N 0.809 115.334 114.554 -0.048 0.000 3.331 151 T HA 0.502 4.851 4.350 -0.002 0.000 0.381 151 T C -2.112 172.573 174.700 -0.026 0.000 1.656 151 T CA -1.397 60.681 62.100 -0.038 0.000 1.453 151 T CB 0.599 69.443 68.868 -0.040 0.000 1.066 151 T HN 0.771 nan 8.240 nan 0.000 0.655 152 P HA 0.478 nan 4.420 nan 0.000 0.277 152 P C 0.991 178.283 177.300 -0.013 0.000 1.271 152 P CA 0.391 63.482 63.100 -0.015 0.000 0.795 152 P CB 0.588 32.278 31.700 -0.017 0.000 1.101 153 G N -0.789 108.006 108.800 -0.008 0.000 2.175 153 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 153 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 153 G C 0.334 175.234 174.900 -0.000 0.000 0.982 153 G CA 0.297 45.392 45.100 -0.007 0.000 0.641 153 G HN 0.904 nan 8.290 nan 0.000 0.527 154 S N -0.184 115.521 115.700 0.008 0.000 2.576 154 S HA 0.413 4.882 4.470 -0.002 0.000 0.272 154 S C 1.451 176.074 174.600 0.038 0.000 1.352 154 S CA 0.687 58.897 58.200 0.016 0.000 1.021 154 S CB 1.313 64.526 63.200 0.022 0.000 0.887 154 S HN 0.416 nan 8.310 nan 0.000 0.542 155 K N 0.148 120.572 120.400 0.042 0.000 2.063 155 K HA -0.112 4.207 4.320 -0.002 0.000 0.208 155 K C 1.696 178.371 176.600 0.124 0.000 1.048 155 K CA 1.594 57.920 56.287 0.064 0.000 0.928 155 K CB -0.430 32.098 32.500 0.046 0.000 0.713 155 K HN 0.665 nan 8.250 nan 0.000 0.442 156 F N 2.715 122.655 119.950 -0.017 0.000 2.171 156 F HA -0.205 4.321 4.527 -0.001 0.000 0.300 156 F C 1.529 177.397 175.800 0.113 0.000 1.090 156 F CA 1.567 59.578 58.000 0.018 0.000 1.293 156 F CB -0.152 38.802 39.000 -0.077 0.000 1.013 156 F HN 0.005 nan 8.300 nan 0.000 0.486 157 D N 0.158 120.563 120.400 0.008 0.000 2.144 157 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 157 D C 2.191 178.439 176.300 -0.086 0.000 0.978 157 D CA 1.232 55.188 54.000 -0.073 0.000 0.833 157 D CB -0.220 40.580 40.800 0.000 0.000 0.961 157 D HN 0.297 nan 8.370 nan 0.000 0.470 158 K N -0.624 119.762 120.400 -0.023 0.000 2.097 158 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 158 K C 1.968 178.552 176.600 -0.027 0.000 1.049 158 K CA 0.795 57.071 56.287 -0.019 0.000 0.933 158 K CB -0.142 32.367 32.500 0.017 0.000 0.717 158 K HN 0.230 nan 8.250 nan 0.000 0.442 159 W N 1.587 122.762 121.300 -0.209 0.000 2.381 159 W HA -0.105 4.554 4.660 -0.001 0.000 0.301 159 W C 1.355 177.699 176.519 -0.291 0.000 1.205 159 W CA 1.094 58.301 57.345 -0.229 0.000 1.285 159 W CB -0.149 29.158 29.460 -0.254 0.000 1.133 159 W HN -0.097 nan 8.180 nan 0.000 0.521 160 L N 0.469 121.486 121.223 -0.344 0.000 2.191 160 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 160 L C 1.701 178.353 176.870 -0.363 0.000 1.103 160 L CA 1.365 55.928 54.840 -0.461 0.000 0.769 160 L CB -0.685 41.167 42.059 -0.346 0.000 0.908 160 L HN 0.031 nan 8.230 nan 0.000 0.438 161 E N -0.560 119.483 120.200 -0.262 0.000 2.437 161 E HA 0.116 4.465 4.350 -0.002 0.000 0.189 161 E C 1.323 177.807 176.600 -0.194 0.000 1.054 161 E CA 0.484 56.770 56.400 -0.189 0.000 0.874 161 E CB 0.480 30.108 29.700 -0.120 0.000 1.011 161 E HN 0.529 nan 8.360 nan 0.000 0.474 162 G N 1.943 110.576 108.800 -0.279 0.000 2.380 162 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.197 162 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.197 162 G C 0.044 174.828 174.900 -0.194 0.000 1.001 162 G CA -0.253 44.706 45.100 -0.235 0.000 0.668 162 G HN 0.264 nan 8.290 nan 0.000 0.483 163 D N 1.166 121.476 120.400 -0.149 0.000 2.435 163 D HA 0.470 5.109 4.640 -0.002 0.000 0.230 163 D C 1.497 177.798 176.300 0.001 0.000 1.215 163 D CA -0.291 53.676 54.000 -0.055 0.000 0.947 163 D CB 0.817 41.614 40.800 -0.005 0.000 1.048 163 D HN 0.087 nan 8.370 nan 0.000 0.512 164 K N 1.663 122.055 120.400 -0.014 0.000 2.519 164 K HA 0.004 4.323 4.320 -0.002 0.000 0.196 164 K C 0.869 177.600 176.600 0.218 0.000 1.041 164 K CA 0.672 57.023 56.287 0.108 0.000 0.954 164 K CB -0.072 32.458 32.500 0.050 0.000 0.774 164 K HN 0.461 nan 8.250 nan 0.000 0.480 165 N N -1.162 117.624 118.700 0.143 0.000 2.236 165 N HA 0.084 4.823 4.740 -0.002 0.000 0.196 165 N C 1.065 176.648 175.510 0.121 0.000 1.114 165 N CA 0.279 53.399 53.050 0.117 0.000 0.859 165 N CB 0.413 38.940 38.487 0.066 0.000 0.982 165 N HN 0.089 nan 8.380 nan 0.000 0.493 166 A N 0.812 123.734 122.820 0.169 0.000 2.019 166 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 166 A C 0.798 178.447 177.584 0.108 0.000 1.164 166 A CA 0.954 53.075 52.037 0.140 0.000 0.644 166 A CB -0.153 18.956 19.000 0.181 0.000 0.805 166 A HN 0.165 nan 8.150 nan 0.000 0.449 167 L N 0.363 121.651 121.223 0.107 0.000 2.346 167 L HA 0.339 4.678 4.340 -0.002 0.000 0.274 167 L C -0.252 176.625 176.870 0.012 0.000 1.007 167 L CA -1.120 53.716 54.840 -0.007 0.000 0.818 167 L CB 1.689 43.617 42.059 -0.219 0.000 1.284 167 L HN 0.428 nan 8.230 nan 0.000 0.424 168 N N 0.560 119.260 118.700 -0.001 0.000 2.476 168 N HA 0.098 4.837 4.740 -0.002 0.000 0.287 168 N C 0.456 175.965 175.510 -0.002 0.000 1.262 168 N CA -0.629 52.426 53.050 0.008 0.000 0.980 168 N CB 0.373 38.863 38.487 0.005 0.000 1.163 168 N HN 0.630 nan 8.380 nan 0.000 0.592 169 Q N -0.865 118.939 119.800 0.006 0.000 2.030 169 Q HA -0.211 4.128 4.340 -0.002 0.000 0.204 169 Q C 0.404 176.399 176.000 -0.009 0.000 0.986 169 Q CA 2.009 57.815 55.803 0.005 0.000 0.843 169 Q CB -0.206 28.537 28.738 0.009 0.000 0.904 169 Q HN 0.610 nan 8.270 nan 0.000 0.420 170 D N 0.145 120.539 120.400 -0.010 0.000 2.117 170 D HA -0.146 4.493 4.640 -0.002 0.000 0.197 170 D C 1.667 177.956 176.300 -0.019 0.000 0.987 170 D CA 1.240 55.230 54.000 -0.016 0.000 0.829 170 D CB -0.099 40.692 40.800 -0.015 0.000 0.961 170 D HN 0.394 nan 8.370 nan 0.000 0.460 171 E N -0.163 120.026 120.200 -0.018 0.000 2.077 171 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 171 E C 1.978 178.556 176.600 -0.038 0.000 0.989 171 E CA 0.316 56.713 56.400 -0.005 0.000 0.800 171 E CB -0.033 29.658 29.700 -0.015 0.000 0.746 171 E HN 0.106 nan 8.360 nan 0.000 0.452 172 L N 1.579 122.750 121.223 -0.086 0.000 2.056 172 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 172 L C 1.822 178.644 176.870 -0.080 0.000 1.078 172 L CA 1.799 56.560 54.840 -0.132 0.000 0.749 172 L CB -0.192 41.812 42.059 -0.092 0.000 0.901 172 L HN 0.036 nan 8.230 nan 0.000 0.433 173 E N -0.673 119.495 120.200 -0.054 0.000 2.110 173 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 173 E C 2.074 178.623 176.600 -0.085 0.000 0.988 173 E CA 0.905 57.273 56.400 -0.054 0.000 0.804 173 E CB -0.475 29.206 29.700 -0.031 0.000 0.745 173 E HN 0.680 nan 8.360 nan 0.000 0.458 174 G N 0.818 109.574 108.800 -0.074 0.000 2.418 174 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 174 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 174 G C 1.407 176.170 174.900 -0.228 0.000 1.158 174 G CA 0.810 45.863 45.100 -0.078 0.000 0.771 174 G HN 0.351 nan 8.290 nan 0.000 0.545 175 Y N 1.578 121.518 120.300 -0.601 0.000 2.181 175 Y HA -0.161 4.388 4.550 -0.002 0.000 0.288 175 Y C 2.766 178.385 175.900 -0.469 0.000 1.146 175 Y CA 1.489 58.928 58.100 -1.102 0.000 1.164 175 Y CB -0.002 37.860 38.460 -0.996 0.000 0.982 175 Y HN 0.126 nan 8.280 nan 0.000 0.515 176 N N 0.720 119.181 118.700 -0.398 0.000 2.166 176 N HA -0.182 4.557 4.740 -0.002 0.000 0.186 176 N C 1.817 177.194 175.510 -0.222 0.000 1.019 176 N CA 1.505 54.353 53.050 -0.337 0.000 0.856 176 N CB -0.386 38.005 38.487 -0.160 0.000 0.993 176 N HN 0.433 nan 8.380 nan 0.000 0.426 177 L N -0.531 120.602 121.223 -0.150 0.000 2.056 177 L HA -0.109 4.230 4.340 -0.002 0.000 0.207 177 L C 2.183 179.034 176.870 -0.030 0.000 1.078 177 L CA 0.752 55.556 54.840 -0.059 0.000 0.749 177 L CB -0.368 41.644 42.059 -0.078 0.000 0.901 177 L HN 0.033 nan 8.230 nan 0.000 0.433 178 F N 0.904 120.700 119.950 -0.257 0.000 2.102 178 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 178 F C 2.543 178.248 175.800 -0.158 0.000 1.105 178 F CA 1.733 59.620 58.000 -0.187 0.000 1.239 178 F CB -0.066 38.761 39.000 -0.289 0.000 0.991 178 F HN -0.151 nan 8.300 nan 0.000 0.474 179 K N -0.552 119.745 120.400 -0.172 0.000 2.103 179 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 179 K C 2.201 178.711 176.600 -0.150 0.000 1.052 179 K CA 1.087 57.249 56.287 -0.208 0.000 0.945 179 K CB -0.696 31.576 32.500 -0.380 0.000 0.722 179 K HN 0.422 nan 8.250 nan 0.000 0.443 180 G N -0.289 108.433 108.800 -0.130 0.000 2.623 180 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.214 180 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.214 180 G C 1.283 176.163 174.900 -0.034 0.000 1.138 180 G CA 0.183 45.241 45.100 -0.070 0.000 0.794 180 G HN 0.127 nan 8.290 nan 0.000 0.535 181 S N -0.638 115.051 115.700 -0.018 0.000 2.486 181 S HA 0.341 4.810 4.470 -0.002 0.000 0.220 181 S C 1.766 176.354 174.600 -0.021 0.000 1.011 181 S CA 0.878 59.091 58.200 0.022 0.000 0.921 181 S CB 0.369 63.684 63.200 0.191 0.000 0.785 181 S HN 0.971 nan 8.310 nan 0.000 0.517 182 G N -0.200 108.558 108.800 -0.069 0.000 2.227 182 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.168 182 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.168 182 G C 0.868 175.701 174.900 -0.112 0.000 1.006 182 G CA -0.038 45.026 45.100 -0.061 0.000 0.684 182 G HN 0.454 nan 8.290 nan 0.000 0.489 183 C N 0.913 120.053 119.300 -0.267 0.000 2.413 183 C HA 0.041 4.500 4.460 -0.002 0.000 0.277 183 C C 2.910 177.691 174.990 -0.349 0.000 1.265 183 C CA 1.645 60.393 59.018 -0.450 0.000 1.752 183 C CB -1.172 25.774 27.740 -1.323 0.000 1.998 183 C HN 1.052 nan 8.230 nan 0.000 0.489 184 V N 0.286 120.020 119.914 -0.299 0.000 3.444 184 V HA -0.151 3.968 4.120 -0.002 0.000 0.271 184 V C 2.070 178.173 176.094 0.016 0.000 1.188 184 V CA 1.679 63.963 62.300 -0.026 0.000 1.168 184 V CB -1.213 30.653 31.823 0.073 0.000 0.810 184 V HN 0.698 nan 8.190 nan 0.000 0.500 185 Q N -0.139 119.648 119.800 -0.021 0.000 2.084 185 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 185 Q C 1.853 177.846 176.000 -0.011 0.000 0.978 185 Q CA 2.663 58.464 55.803 -0.004 0.000 0.844 185 Q CB 0.006 28.742 28.738 -0.003 0.000 0.898 185 Q HN 0.788 nan 8.270 nan 0.000 0.426 186 C N -0.773 118.500 119.300 -0.045 0.000 2.964 186 C HA 0.262 4.721 4.460 -0.002 0.000 0.358 186 C C 0.512 175.390 174.990 -0.187 0.000 1.289 186 C CA -0.561 58.373 59.018 -0.139 0.000 1.856 186 C CB -0.251 27.352 27.740 -0.229 0.000 2.488 186 C HN 0.388 nan 8.230 nan 0.000 0.604 187 H N 3.209 122.347 119.070 0.113 0.000 2.680 187 H HA 0.360 4.915 4.556 -0.002 0.000 0.260 187 H C -0.653 174.831 175.328 0.260 0.000 1.328 187 H CA 0.293 56.470 56.048 0.215 0.000 1.269 187 H CB 0.141 30.136 29.762 0.388 0.000 1.446 187 H HN 0.681 nan 8.280 nan 0.000 0.527 188 N N 0.084 118.939 118.700 0.258 0.000 3.278 188 N HA 0.528 5.267 4.740 -0.002 0.000 0.307 188 N C 0.294 175.909 175.510 0.174 0.000 1.551 188 N CA -0.201 52.992 53.050 0.237 0.000 0.794 188 N CB 1.038 39.629 38.487 0.172 0.000 1.770 188 N HN 0.474 nan 8.380 nan 0.000 0.612 189 G N -0.966 107.931 108.800 0.160 0.000 2.741 189 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.222 189 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.222 189 G C -1.876 173.099 174.900 0.125 0.000 1.364 189 G CA -0.188 44.983 45.100 0.117 0.000 0.866 189 G HN 0.679 nan 8.290 nan 0.000 0.555 190 P HA 0.021 nan 4.420 nan 0.000 0.220 190 P C 1.425 178.768 177.300 0.071 0.000 1.148 190 P CA 2.491 65.638 63.100 0.079 0.000 0.803 190 P CB -0.023 31.703 31.700 0.043 0.000 0.782 191 A N -0.433 122.423 122.820 0.060 0.000 2.308 191 A HA 0.278 4.597 4.320 -0.002 0.000 0.217 191 A C 0.869 178.500 177.584 0.079 0.000 1.216 191 A CA 0.007 52.070 52.037 0.045 0.000 0.864 191 A CB -0.577 18.432 19.000 0.015 0.000 0.902 191 A HN -0.046 nan 8.150 nan 0.000 0.499 192 V N -1.372 118.621 119.914 0.131 0.000 5.691 192 V HA -0.077 4.042 4.120 -0.002 0.000 0.288 192 V C 0.877 177.136 176.094 0.275 0.000 0.615 192 V CA 0.979 63.405 62.300 0.210 0.000 0.619 192 V CB -2.505 29.390 31.823 0.120 0.000 0.296 192 V HN 2.020 nan 8.190 nan 0.000 0.834 193 G N -1.362 107.555 108.800 0.195 0.000 2.334 193 G HA2 0.538 4.498 3.960 -0.002 0.000 0.315 193 G HA3 0.538 4.498 3.960 -0.002 0.000 0.315 193 G C 0.746 175.671 174.900 0.041 0.000 1.284 193 G CA 0.495 45.681 45.100 0.144 0.000 0.985 193 G HN 2.104 nan 8.290 nan 0.000 0.504 194 G N -1.558 107.236 108.800 -0.011 0.000 2.184 194 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.264 194 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.264 194 G C 1.451 176.291 174.900 -0.101 0.000 0.975 194 G CA 1.978 47.040 45.100 -0.063 0.000 0.642 194 G HN 2.392 nan 8.290 nan 0.000 0.536 195 S N -0.896 114.751 115.700 -0.088 0.000 2.557 195 S HA 0.619 5.088 4.470 -0.002 0.000 0.223 195 S C 0.612 175.117 174.600 -0.159 0.000 0.969 195 S CA 1.067 59.204 58.200 -0.105 0.000 0.927 195 S CB 0.304 63.475 63.200 -0.047 0.000 0.806 195 S HN 2.081 nan 8.310 nan 0.000 0.489 196 S N -0.458 115.114 115.700 -0.214 0.000 2.611 196 S HA 0.620 5.089 4.470 -0.002 0.000 0.268 196 S C -1.683 172.750 174.600 -0.280 0.000 1.156 196 S CA -1.038 57.010 58.200 -0.253 0.000 0.817 196 S CB 0.222 63.364 63.200 -0.096 0.000 1.122 196 S HN 0.245 nan 8.310 nan 0.000 0.466 197 Y N 0.964 121.278 120.300 0.024 0.000 2.330 197 Y HA 0.659 5.208 4.550 -0.001 0.000 0.336 197 Y C 0.600 176.518 175.900 0.030 0.000 1.036 197 Y CA -0.552 57.572 58.100 0.040 0.000 1.125 197 Y CB 1.457 39.930 38.460 0.022 0.000 1.194 197 Y HN 0.511 nan 8.280 nan 0.000 0.469 198 Q N 1.705 121.631 119.800 0.210 0.000 2.456 198 Q HA 0.283 4.622 4.340 -0.002 0.000 0.283 198 Q C -1.268 174.818 176.000 0.143 0.000 1.084 198 Q CA -1.486 54.394 55.803 0.129 0.000 0.801 198 Q CB 2.771 31.554 28.738 0.075 0.000 1.434 198 Q HN 0.500 nan 8.270 nan 0.000 0.419 199 K N 1.330 121.784 120.400 0.089 0.000 2.368 199 K HA 0.182 4.501 4.320 -0.002 0.000 0.282 199 K C -0.393 176.285 176.600 0.130 0.000 1.035 199 K CA -0.065 56.273 56.287 0.085 0.000 0.973 199 K CB 0.315 32.833 32.500 0.030 0.000 0.957 199 K HN 0.520 nan 8.250 nan 0.000 0.474 200 M N 4.682 124.398 119.600 0.194 0.000 2.111 200 M HA 0.374 4.853 4.480 -0.002 0.000 0.351 200 M C -0.178 176.199 176.300 0.127 0.000 1.214 200 M CA 0.336 55.728 55.300 0.153 0.000 1.120 200 M CB 0.042 32.765 32.600 0.205 0.000 1.443 200 M HN 0.729 nan 8.290 nan 0.000 0.429 201 G N 3.317 112.173 108.800 0.093 0.000 2.932 201 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.180 201 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.180 201 G C 0.040 174.985 174.900 0.076 0.000 1.072 201 G CA -0.297 44.869 45.100 0.110 0.000 0.997 201 G HN 0.640 nan 8.290 nan 0.000 0.541 202 V N -0.105 119.852 119.914 0.073 0.000 2.283 202 V HA 0.001 4.120 4.120 -0.002 0.000 0.243 202 V C 2.354 178.355 176.094 -0.154 0.000 1.039 202 V CA 2.428 64.699 62.300 -0.048 0.000 1.016 202 V CB -0.548 31.242 31.823 -0.055 0.000 0.650 202 V HN 0.501 nan 8.190 nan 0.000 0.449 203 F N -0.351 119.611 119.950 0.021 0.000 2.530 203 F HA 0.270 4.796 4.527 -0.002 0.000 0.292 203 F C 1.147 176.958 175.800 0.018 0.000 1.109 203 F CA 0.602 58.610 58.000 0.013 0.000 1.450 203 F CB 0.261 39.264 39.000 0.004 0.000 1.114 203 F HN 0.025 nan 8.300 nan 0.000 0.560 204 K N -0.103 120.416 120.400 0.198 0.000 2.532 204 K HA 0.311 4.630 4.320 -0.002 0.000 0.265 204 K C -2.767 173.900 176.600 0.111 0.000 0.948 204 K CA -2.057 54.307 56.287 0.128 0.000 0.842 204 K CB 2.401 34.973 32.500 0.119 0.000 1.392 204 K HN -0.340 nan 8.250 nan 0.000 0.436 205 P HA -0.023 nan 4.420 nan 0.000 0.274 205 P C -1.275 176.100 177.300 0.124 0.000 1.231 205 P CA -0.140 63.018 63.100 0.096 0.000 0.790 205 P CB 0.450 32.185 31.700 0.058 0.000 0.951 206 Y N 1.611 121.921 120.300 0.017 0.000 2.425 206 Y HA 0.149 4.698 4.550 -0.002 0.000 0.347 206 Y C 0.505 176.406 175.900 0.001 0.000 0.976 206 Y CA -0.412 57.677 58.100 -0.018 0.000 1.190 206 Y CB 0.506 38.927 38.460 -0.066 0.000 1.136 206 Y HN 0.325 nan 8.280 nan 0.000 0.517 207 E N 4.442 124.377 120.200 -0.441 0.000 2.344 207 E HA 0.194 4.543 4.350 -0.002 0.000 0.270 207 E C -0.404 175.825 176.600 -0.618 0.000 1.021 207 E CA 0.078 56.246 56.400 -0.385 0.000 0.887 207 E CB 1.213 30.776 29.700 -0.227 0.000 0.997 207 E HN 0.611 nan 8.360 nan 0.000 0.429 208 T N 1.414 115.764 114.554 -0.340 0.000 2.977 208 T HA 0.105 4.454 4.350 -0.002 0.000 0.345 208 T C -0.078 174.562 174.700 -0.100 0.000 1.562 208 T CA -0.731 61.214 62.100 -0.259 0.000 1.090 208 T CB 1.225 69.941 68.868 -0.255 0.000 1.383 208 T HN 0.389 nan 8.240 nan 0.000 0.484 209 K N 1.636 121.995 120.400 -0.068 0.000 2.426 209 K HA 0.111 4.431 4.320 -0.002 0.000 0.193 209 K C 0.646 177.246 176.600 -0.000 0.000 1.028 209 K CA -0.038 56.232 56.287 -0.028 0.000 1.047 209 K CB -0.027 32.459 32.500 -0.024 0.000 0.821 209 K HN 0.513 nan 8.250 nan 0.000 0.513 210 N N 1.915 120.619 118.700 0.008 0.000 2.468 210 N HA -0.013 4.726 4.740 -0.002 0.000 0.265 210 N C -1.543 174.024 175.510 0.095 0.000 1.199 210 N CA -0.994 52.086 53.050 0.050 0.000 0.928 210 N CB 1.009 39.526 38.487 0.051 0.000 1.059 210 N HN -0.076 nan 8.380 nan 0.000 0.467 211 P HA 0.036 nan 4.420 nan 0.000 0.245 211 P C -0.457 176.895 177.300 0.087 0.000 1.206 211 P CA 0.053 63.194 63.100 0.069 0.000 0.781 211 P CB 0.110 31.834 31.700 0.040 0.000 0.994 212 A N 0.881 123.776 122.820 0.124 0.000 2.580 212 A HA 0.251 4.570 4.320 -0.002 0.000 0.244 212 A C 1.437 179.090 177.584 0.115 0.000 1.045 212 A CA 0.663 52.771 52.037 0.120 0.000 0.761 212 A CB -0.067 19.014 19.000 0.136 0.000 0.962 212 A HN 0.270 nan 8.150 nan 0.000 0.512 213 A N 2.601 125.426 122.820 0.009 0.000 2.303 213 A HA 0.526 4.845 4.320 -0.002 0.000 0.217 213 A C 1.651 179.021 177.584 -0.358 0.000 1.205 213 A CA 1.197 53.173 52.037 -0.100 0.000 0.875 213 A CB -0.864 18.087 19.000 -0.083 0.000 0.910 213 A HN 2.833 nan 8.150 nan 0.000 0.501 214 G N 0.120 108.670 108.800 -0.416 0.000 2.527 214 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.268 214 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.268 214 G C 0.892 175.557 174.900 -0.392 0.000 1.175 214 G CA 0.176 44.813 45.100 -0.771 0.000 0.962 214 G HN 0.248 nan 8.290 nan 0.000 0.560 215 R N -0.108 120.131 120.500 -0.435 0.000 2.170 215 R HA -0.049 4.290 4.340 -0.002 0.000 0.242 215 R C 2.674 178.830 176.300 -0.241 0.000 1.145 215 R CA 1.857 57.758 56.100 -0.332 0.000 0.984 215 R CB -0.844 29.210 30.300 -0.409 0.000 0.869 215 R HN 0.654 nan 8.270 nan 0.000 0.455 216 M N 0.886 120.351 119.600 -0.225 0.000 2.213 216 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 216 M C 0.547 176.777 176.300 -0.117 0.000 1.062 216 M CA 1.733 56.941 55.300 -0.153 0.000 1.105 216 M CB -0.017 32.501 32.600 -0.137 0.000 1.385 216 M HN -0.114 nan 8.290 nan 0.000 0.417 217 D N -0.442 119.888 120.400 -0.116 0.000 2.263 217 D HA -0.107 4.532 4.640 -0.002 0.000 0.208 217 D C 1.832 178.090 176.300 -0.070 0.000 0.971 217 D CA 1.066 55.020 54.000 -0.078 0.000 0.867 217 D CB 0.035 40.797 40.800 -0.063 0.000 0.929 217 D HN 0.302 nan 8.370 nan 0.000 0.492 218 V N -0.105 119.755 119.914 -0.090 0.000 2.788 218 V HA -0.048 4.071 4.120 -0.002 0.000 0.241 218 V C 2.403 178.450 176.094 -0.077 0.000 1.083 218 V CA 1.609 63.864 62.300 -0.076 0.000 1.103 218 V CB 0.111 31.881 31.823 -0.090 0.000 0.800 218 V HN 0.293 nan 8.190 nan 0.000 0.476 219 T N -2.897 111.596 114.554 -0.101 0.000 3.040 219 T HA 0.272 4.621 4.350 -0.002 0.000 0.252 219 T C 1.736 176.395 174.700 -0.069 0.000 1.064 219 T CA 1.242 63.291 62.100 -0.086 0.000 1.110 219 T CB 0.668 69.472 68.868 -0.106 0.000 0.921 219 T HN 0.941 nan 8.240 nan 0.000 0.480 220 G N 1.999 110.755 108.800 -0.074 0.000 2.212 220 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.266 220 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.266 220 G C -0.004 174.861 174.900 -0.058 0.000 0.978 220 G CA 0.030 45.094 45.100 -0.059 0.000 0.632 220 G HN 0.632 nan 8.290 nan 0.000 0.537 221 N N 1.142 119.802 118.700 -0.067 0.000 2.442 221 N HA 0.214 4.953 4.740 -0.002 0.000 0.265 221 N C 1.153 176.623 175.510 -0.067 0.000 1.138 221 N CA -0.247 52.767 53.050 -0.060 0.000 0.956 221 N CB 1.266 39.716 38.487 -0.061 0.000 1.067 221 N HN 0.205 nan 8.380 nan 0.000 0.474 222 E N 2.745 122.913 120.200 -0.053 0.000 2.171 222 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 222 E C 1.336 177.902 176.600 -0.058 0.000 0.997 222 E CA 0.768 57.136 56.400 -0.052 0.000 0.810 222 E CB 0.088 29.765 29.700 -0.038 0.000 0.738 222 E HN 0.700 nan 8.360 nan 0.000 0.467 223 A N 0.866 123.653 122.820 -0.055 0.000 2.070 223 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 223 A C 1.552 179.092 177.584 -0.073 0.000 1.159 223 A CA 1.456 53.460 52.037 -0.055 0.000 0.656 223 A CB -0.120 18.852 19.000 -0.047 0.000 0.800 223 A HN 0.090 nan 8.150 nan 0.000 0.453 224 D N -0.969 119.373 120.400 -0.097 0.000 2.328 224 D HA 0.038 4.678 4.640 -0.002 0.000 0.221 224 D C 0.720 176.910 176.300 -0.183 0.000 1.072 224 D CA -0.021 53.895 54.000 -0.141 0.000 0.850 224 D CB -0.098 40.604 40.800 -0.164 0.000 0.922 224 D HN 0.406 nan 8.370 nan 0.000 0.516 225 R N 1.269 121.686 120.500 -0.139 0.000 2.489 225 R HA -0.013 4.326 4.340 -0.002 0.000 0.287 225 R C 0.077 176.281 176.300 -0.160 0.000 1.053 225 R CA 0.330 56.343 56.100 -0.145 0.000 1.036 225 R CB -0.125 30.127 30.300 -0.079 0.000 0.966 225 R HN 0.028 nan 8.270 nan 0.000 0.432 226 N N 0.875 119.422 118.700 -0.255 0.000 2.782 226 N HA -0.181 4.558 4.740 -0.002 0.000 0.251 226 N C -1.285 174.062 175.510 -0.270 0.000 1.101 226 N CA 0.491 53.439 53.050 -0.170 0.000 0.764 226 N CB -0.572 37.966 38.487 0.085 0.000 1.122 226 N HN 0.189 nan 8.380 nan 0.000 0.561 227 V N 1.285 120.886 119.914 -0.522 0.000 2.394 227 V HA 0.616 4.735 4.120 -0.002 0.000 0.282 227 V C -0.056 175.733 176.094 -0.509 0.000 1.031 227 V CA -0.084 62.042 62.300 -0.290 0.000 0.881 227 V CB 0.627 32.341 31.823 -0.182 0.000 0.982 227 V HN 0.098 nan 8.190 nan 0.000 0.451 228 F N 2.175 122.213 119.950 0.146 0.000 2.620 228 F HA 0.529 5.055 4.527 -0.002 0.000 0.320 228 F C 0.202 176.222 175.800 0.366 0.000 1.069 228 F CA -1.196 56.964 58.000 0.266 0.000 0.953 228 F CB 1.649 40.848 39.000 0.333 0.000 1.322 228 F HN 0.281 nan 8.300 nan 0.000 0.479 229 K N 1.154 121.930 120.400 0.626 0.000 2.401 229 K HA 0.358 4.678 4.320 -0.002 0.000 0.278 229 K C -0.965 175.770 176.600 0.224 0.000 1.018 229 K CA -0.249 56.238 56.287 0.333 0.000 0.981 229 K CB 0.646 33.262 32.500 0.192 0.000 0.933 229 K HN 0.487 nan 8.250 nan 0.000 0.477 230 V N 7.397 127.364 119.914 0.087 0.000 2.479 230 V HA 0.107 4.226 4.120 -0.002 0.000 0.281 230 V C -2.015 174.104 176.094 0.042 0.000 1.031 230 V CA -1.453 60.884 62.300 0.061 0.000 1.038 230 V CB 0.629 32.395 31.823 -0.094 0.000 0.981 230 V HN 0.857 nan 8.190 nan 0.000 0.478 231 P HA 0.119 nan 4.420 nan 0.000 0.272 231 P C 0.068 177.439 177.300 0.117 0.000 1.223 231 P CA -0.056 63.055 63.100 0.018 0.000 0.784 231 P CB 0.408 32.145 31.700 0.061 0.000 0.923 232 T N 1.769 116.343 114.554 0.034 0.000 2.919 232 T HA 0.156 4.505 4.350 -0.002 0.000 0.302 232 T C 1.030 175.760 174.700 0.050 0.000 1.031 232 T CA -0.147 61.985 62.100 0.054 0.000 1.127 232 T CB -0.321 68.543 68.868 -0.008 0.000 0.952 232 T HN 0.206 nan 8.240 nan 0.000 0.540 233 L N 3.385 124.626 121.223 0.030 0.000 2.640 233 L HA 0.273 4.612 4.340 -0.002 0.000 0.230 233 L C 1.250 178.040 176.870 -0.133 0.000 1.123 233 L CA -0.338 54.451 54.840 -0.084 0.000 0.900 233 L CB -0.039 41.910 42.059 -0.183 0.000 1.146 233 L HN 0.419 nan 8.230 nan 0.000 0.484 234 R N 1.887 122.338 120.500 -0.081 0.000 2.489 234 R HA 0.032 4.371 4.340 -0.002 0.000 0.287 234 R C 0.421 176.674 176.300 -0.080 0.000 1.053 234 R CA 0.086 56.132 56.100 -0.090 0.000 1.036 234 R CB 0.012 30.282 30.300 -0.050 0.000 0.966 234 R HN 0.260 nan 8.270 nan 0.000 0.432 235 N N 1.138 119.783 118.700 -0.092 0.000 2.741 235 N HA -0.248 4.491 4.740 -0.002 0.000 0.251 235 N C 0.934 176.422 175.510 -0.035 0.000 1.112 235 N CA 0.803 53.817 53.050 -0.061 0.000 0.750 235 N CB -0.959 37.502 38.487 -0.044 0.000 1.119 235 N HN 0.533 nan 8.380 nan 0.000 0.561 236 I N 1.719 122.252 120.570 -0.061 0.000 2.423 236 I HA -0.183 3.986 4.170 -0.002 0.000 0.254 236 I C 2.250 178.432 176.117 0.109 0.000 1.151 236 I CA 1.788 63.091 61.300 0.005 0.000 1.421 236 I CB -0.134 37.785 38.000 -0.135 0.000 1.079 236 I HN 0.267 nan 8.210 nan 0.000 0.431 237 E N 0.145 120.363 120.200 0.030 0.000 2.265 237 E HA -0.189 4.161 4.350 -0.002 0.000 0.196 237 E C 1.747 178.488 176.600 0.235 0.000 0.996 237 E CA 1.044 57.508 56.400 0.107 0.000 0.832 237 E CB -0.077 29.629 29.700 0.010 0.000 0.756 237 E HN 0.606 nan 8.360 nan 0.000 0.491 238 L N 0.003 121.300 121.223 0.122 0.000 2.640 238 L HA 0.146 4.485 4.340 -0.002 0.000 0.230 238 L C 1.453 178.162 176.870 -0.267 0.000 1.123 238 L CA 0.571 55.440 54.840 0.048 0.000 0.900 238 L CB 0.436 42.497 42.059 0.003 0.000 1.146 238 L HN 0.079 nan 8.230 nan 0.000 0.484 239 T N -3.728 110.698 114.554 -0.214 0.000 3.266 239 T HA 0.171 4.520 4.350 -0.002 0.000 0.278 239 T C 0.346 174.687 174.700 -0.600 0.000 1.010 239 T CA -0.563 61.314 62.100 -0.371 0.000 0.909 239 T CB -0.695 68.110 68.868 -0.105 0.000 1.122 239 T HN 0.166 nan 8.240 nan 0.000 0.536 240 Y N 0.932 120.972 120.300 -0.434 0.000 2.511 240 Y HA 0.511 5.060 4.550 -0.002 0.000 0.347 240 Y C -2.300 173.305 175.900 -0.491 0.000 1.257 240 Y CA -2.949 54.578 58.100 -0.956 0.000 1.469 240 Y CB -0.518 37.628 38.460 -0.523 0.000 1.353 240 Y HN -0.002 nan 8.280 nan 0.000 0.617 241 P HA 0.163 nan 4.420 nan 0.000 0.277 241 P C -1.405 175.474 177.300 -0.701 0.000 1.271 241 P CA -0.168 62.657 63.100 -0.459 0.000 0.795 241 P CB 0.798 32.406 31.700 -0.152 0.000 1.101 242 Y N -1.280 118.956 120.300 -0.106 0.000 2.534 242 Y HA 0.537 5.086 4.550 -0.002 0.000 0.329 242 Y C 0.631 176.395 175.900 -0.226 0.000 1.154 242 Y CA -0.146 57.801 58.100 -0.255 0.000 1.192 242 Y CB 0.647 38.780 38.460 -0.545 0.000 1.275 242 Y HN 0.334 nan 8.280 nan 0.000 0.491 243 F N -0.306 119.769 119.950 0.208 0.000 2.183 243 F HA -0.299 4.227 4.527 -0.002 0.000 0.318 243 F C 1.550 177.210 175.800 -0.233 0.000 1.285 243 F CA 0.275 58.257 58.000 -0.031 0.000 0.912 243 F CB -0.101 38.758 39.000 -0.235 0.000 4.135 243 F HN 0.878 nan 8.300 nan 0.000 0.137 244 H N 1.402 120.147 119.070 -0.542 0.000 2.489 244 H HA -0.101 4.454 4.556 -0.002 0.000 0.293 244 H C 1.241 176.274 175.328 -0.491 0.000 1.066 244 H CA 1.812 57.159 56.048 -1.167 0.000 1.305 244 H CB -0.340 28.227 29.762 -1.992 0.000 1.386 244 H HN 0.706 nan 8.280 nan 0.000 0.551 245 D N -0.424 119.553 120.400 -0.704 0.000 2.369 245 D HA 0.084 4.723 4.640 -0.002 0.000 0.211 245 D C 1.515 177.740 176.300 -0.125 0.000 1.077 245 D CA 0.436 54.227 54.000 -0.349 0.000 0.842 245 D CB -0.436 40.170 40.800 -0.324 0.000 0.947 245 D HN 0.512 nan 8.370 nan 0.000 0.509 246 G N 0.423 109.178 108.800 -0.075 0.000 2.179 246 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.257 246 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.257 246 G C 1.107 176.020 174.900 0.021 0.000 1.010 246 G CA 0.420 45.505 45.100 -0.026 0.000 0.736 246 G HN 0.631 nan 8.290 nan 0.000 0.513 247 G N -0.221 108.641 108.800 0.103 0.000 2.484 247 G HA2 0.406 4.365 3.960 -0.002 0.000 0.218 247 G HA3 0.406 4.365 3.960 -0.002 0.000 0.218 247 G C 0.893 175.903 174.900 0.183 0.000 1.130 247 G CA 1.187 46.379 45.100 0.153 0.000 0.784 247 G HN 1.753 nan 8.290 nan 0.000 0.543 248 A N 0.252 123.187 122.820 0.192 0.000 2.280 248 A HA 0.736 5.055 4.320 -0.002 0.000 0.320 248 A C 1.287 178.932 177.584 0.103 0.000 1.366 248 A CA 0.342 52.465 52.037 0.144 0.000 0.938 248 A CB 1.085 20.100 19.000 0.026 0.000 1.157 248 A HN 0.494 nan 8.150 nan 0.000 0.536 249 A N 2.479 125.353 122.820 0.091 0.000 2.014 249 A HA 0.251 4.570 4.320 -0.002 0.000 0.218 249 A C 1.448 179.109 177.584 0.128 0.000 1.163 249 A CA 1.740 53.813 52.037 0.061 0.000 0.652 249 A CB -0.363 18.658 19.000 0.035 0.000 0.808 249 A HN 1.154 nan 8.150 nan 0.000 0.449 250 T N -4.425 110.230 114.554 0.169 0.000 2.932 250 T HA 0.604 4.953 4.350 -0.002 0.000 0.289 250 T C 0.811 175.585 174.700 0.123 0.000 1.039 250 T CA -0.660 61.542 62.100 0.170 0.000 1.024 250 T CB 1.231 70.135 68.868 0.061 0.000 1.090 250 T HN 0.001 nan 8.240 nan 0.000 0.496 251 L N 0.338 121.562 121.223 0.000 0.000 2.093 251 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 251 L C 2.690 179.467 176.870 -0.154 0.000 1.085 251 L CA 1.302 55.979 54.840 -0.271 0.000 0.755 251 L CB -0.511 41.396 42.059 -0.254 0.000 0.904 251 L HN 0.722 nan 8.230 nan 0.000 0.435 252 E N -0.133 120.029 120.200 -0.063 0.000 2.058 252 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 252 E C 2.080 178.688 176.600 0.014 0.000 0.997 252 E CA 1.306 57.690 56.400 -0.027 0.000 0.801 252 E CB -0.210 29.487 29.700 -0.005 0.000 0.746 252 E HN 0.407 nan 8.360 nan 0.000 0.450 253 Q N -0.009 119.812 119.800 0.036 0.000 2.084 253 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 253 Q C 2.084 178.157 176.000 0.123 0.000 0.978 253 Q CA 1.565 57.423 55.803 0.091 0.000 0.844 253 Q CB -0.177 28.627 28.738 0.110 0.000 0.898 253 Q HN 0.297 nan 8.270 nan 0.000 0.426 254 A N -0.032 122.790 122.820 0.002 0.000 1.877 254 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 254 A C 2.217 179.880 177.584 0.132 0.000 1.186 254 A CA 1.601 53.602 52.037 -0.059 0.000 0.620 254 A CB -0.817 17.867 19.000 -0.528 0.000 0.822 254 A HN 0.312 nan 8.150 nan 0.000 0.443 255 V N 0.280 120.211 119.914 0.028 0.000 2.343 255 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 255 V C 2.426 178.638 176.094 0.198 0.000 1.051 255 V CA 2.326 64.673 62.300 0.079 0.000 1.036 255 V CB -0.906 30.898 31.823 -0.031 0.000 0.654 255 V HN 0.659 nan 8.190 nan 0.000 0.451 256 E N -0.170 120.141 120.200 0.185 0.000 2.051 256 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 256 E C 2.284 179.027 176.600 0.239 0.000 0.991 256 E CA 1.842 58.384 56.400 0.237 0.000 0.799 256 E CB -0.385 29.417 29.700 0.170 0.000 0.748 256 E HN 0.547 nan 8.360 nan 0.000 0.449 257 T N 1.218 115.925 114.554 0.255 0.000 2.746 257 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 257 T C 1.849 176.685 174.700 0.225 0.000 1.039 257 T CA 0.972 63.227 62.100 0.258 0.000 1.142 257 T CB -0.054 69.037 68.868 0.373 0.000 0.866 257 T HN 0.079 nan 8.240 nan 0.000 0.444 258 M N 0.889 120.659 119.600 0.284 0.000 2.086 258 M HA -0.029 4.450 4.480 -0.002 0.000 0.261 258 M C 2.795 179.225 176.300 0.217 0.000 1.067 258 M CA 1.601 57.050 55.300 0.249 0.000 1.116 258 M CB -1.510 31.272 32.600 0.304 0.000 1.348 258 M HN 0.407 nan 8.290 nan 0.000 0.407 259 G N -0.553 108.414 108.800 0.278 0.000 2.418 259 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 259 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 259 G C 1.810 176.693 174.900 -0.028 0.000 1.158 259 G CA 0.803 46.013 45.100 0.183 0.000 0.771 259 G HN 0.392 nan 8.290 nan 0.000 0.545 260 R N 0.369 120.885 120.500 0.027 0.000 2.061 260 R HA 0.029 4.368 4.340 -0.002 0.000 0.230 260 R C 2.688 178.996 176.300 0.013 0.000 1.140 260 R CA 1.619 57.706 56.100 -0.022 0.000 0.940 260 R CB -0.360 29.960 30.300 0.034 0.000 0.839 260 R HN 0.526 nan 8.270 nan 0.000 0.429 261 I N -1.530 119.100 120.570 0.101 0.000 3.059 261 I HA -0.026 4.143 4.170 -0.002 0.000 0.270 261 I C 1.199 177.468 176.117 0.254 0.000 1.238 261 I CA 0.620 62.022 61.300 0.169 0.000 1.478 261 I CB 0.137 38.226 38.000 0.148 0.000 1.097 261 I HN 0.110 nan 8.210 nan 0.000 0.455 262 Q N 1.172 121.098 119.800 0.210 0.000 2.390 262 Q HA 0.294 4.633 4.340 -0.002 0.000 0.216 262 Q C 2.019 178.216 176.000 0.328 0.000 0.916 262 Q CA 0.960 56.911 55.803 0.248 0.000 0.911 262 Q CB 0.667 29.509 28.738 0.172 0.000 1.035 262 Q HN 0.566 nan 8.270 nan 0.000 0.541 263 L N -0.263 121.040 121.223 0.133 0.000 2.701 263 L HA 0.246 4.585 4.340 -0.002 0.000 0.238 263 L C 0.150 176.725 176.870 -0.490 0.000 1.106 263 L CA -0.113 54.718 54.840 -0.016 0.000 0.898 263 L CB 0.235 42.261 42.059 -0.055 0.000 1.188 263 L HN 0.136 nan 8.230 nan 0.000 0.508 264 N N 1.443 119.738 118.700 -0.675 0.000 2.780 264 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 264 N C -0.084 175.112 175.510 -0.523 0.000 1.102 264 N CA 0.414 52.937 53.050 -0.878 0.000 0.697 264 N CB -0.628 36.805 38.487 -1.755 0.000 1.028 264 N HN 0.321 nan 8.380 nan 0.000 0.554 265 R N 0.938 121.177 120.500 -0.436 0.000 2.437 265 R HA 0.491 4.830 4.340 -0.002 0.000 0.310 265 R C -0.969 175.006 176.300 -0.542 0.000 0.955 265 R CA -0.545 55.243 56.100 -0.520 0.000 0.851 265 R CB 0.939 30.817 30.300 -0.703 0.000 1.161 265 R HN 0.280 nan 8.270 nan 0.000 0.446 266 E N 4.862 124.814 120.200 -0.412 0.000 2.035 266 E HA 0.198 4.547 4.350 -0.002 0.000 0.271 266 E C -0.932 175.541 176.600 -0.211 0.000 0.953 266 E CA -0.413 55.839 56.400 -0.247 0.000 0.777 266 E CB 0.423 30.045 29.700 -0.129 0.000 1.104 266 E HN 0.483 nan 8.360 nan 0.000 0.408 267 F N 3.234 123.180 119.950 -0.007 0.000 2.443 267 F HA 0.101 4.627 4.527 -0.002 0.000 0.353 267 F C 1.138 176.940 175.800 0.003 0.000 1.101 267 F CA -0.807 57.193 58.000 -0.001 0.000 1.226 267 F CB 0.545 39.551 39.000 0.011 0.000 1.140 267 F HN 0.463 nan 8.300 nan 0.000 0.557 268 N N 1.821 120.647 118.700 0.209 0.000 2.408 268 N HA 0.110 4.849 4.740 -0.002 0.000 0.260 268 N C 0.685 176.256 175.510 0.101 0.000 1.242 268 N CA -0.734 52.384 53.050 0.114 0.000 0.959 268 N CB 0.575 39.107 38.487 0.076 0.000 1.201 268 N HN 0.615 nan 8.380 nan 0.000 0.511 269 K N -0.692 119.746 120.400 0.063 0.000 2.113 269 K HA -0.275 4.044 4.320 -0.002 0.000 0.208 269 K C 0.967 177.581 176.600 0.023 0.000 1.047 269 K CA 1.735 58.047 56.287 0.041 0.000 0.928 269 K CB -0.199 32.318 32.500 0.029 0.000 0.716 269 K HN 0.707 nan 8.250 nan 0.000 0.446 270 D N 0.591 121.005 120.400 0.024 0.000 2.117 270 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 270 D C 1.408 177.703 176.300 -0.007 0.000 0.982 270 D CA 1.207 55.213 54.000 0.009 0.000 0.828 270 D CB 0.164 40.972 40.800 0.014 0.000 0.967 270 D HN 0.356 nan 8.370 nan 0.000 0.464 271 E N 0.011 120.217 120.200 0.010 0.000 2.077 271 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 271 E C 2.399 178.901 176.600 -0.162 0.000 0.989 271 E CA 0.658 57.033 56.400 -0.043 0.000 0.800 271 E CB 0.154 29.898 29.700 0.075 0.000 0.746 271 E HN 0.141 nan 8.360 nan 0.000 0.452 272 V N 1.694 121.541 119.914 -0.113 0.000 2.287 272 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 272 V C 2.636 178.666 176.094 -0.107 0.000 1.053 272 V CA 2.099 64.314 62.300 -0.141 0.000 1.027 272 V CB -0.766 31.041 31.823 -0.028 0.000 0.646 272 V HN 0.390 nan 8.190 nan 0.000 0.447 273 S N -0.042 115.621 115.700 -0.062 0.000 2.399 273 S HA -0.258 4.211 4.470 -0.002 0.000 0.231 273 S C 1.949 176.515 174.600 -0.058 0.000 1.022 273 S CA 1.658 59.827 58.200 -0.052 0.000 0.983 273 S CB -0.416 62.765 63.200 -0.031 0.000 0.803 273 S HN 0.645 nan 8.310 nan 0.000 0.480 274 K N 0.712 121.074 120.400 -0.063 0.000 2.062 274 K HA 0.180 4.499 4.320 -0.002 0.000 0.205 274 K C 2.098 178.673 176.600 -0.043 0.000 1.051 274 K CA 1.440 57.697 56.287 -0.051 0.000 0.941 274 K CB -0.360 32.109 32.500 -0.052 0.000 0.719 274 K HN 0.418 nan 8.250 nan 0.000 0.440 275 I N 0.699 121.217 120.570 -0.088 0.000 2.226 275 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 275 I C 2.175 178.276 176.117 -0.026 0.000 1.100 275 I CA 0.943 62.222 61.300 -0.034 0.000 1.374 275 I CB -0.231 37.679 38.000 -0.149 0.000 1.057 275 I HN -0.072 nan 8.210 nan 0.000 0.413 276 V N 1.125 120.985 119.914 -0.090 0.000 2.332 276 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 276 V C 2.753 178.771 176.094 -0.128 0.000 1.055 276 V CA 2.059 64.285 62.300 -0.124 0.000 1.038 276 V CB -1.009 30.751 31.823 -0.106 0.000 0.651 276 V HN 0.509 nan 8.190 nan 0.000 0.450 277 A N -0.214 122.558 122.820 -0.080 0.000 1.908 277 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 277 A C 2.116 179.644 177.584 -0.092 0.000 1.181 277 A CA 2.210 54.203 52.037 -0.072 0.000 0.627 277 A CB -0.734 18.243 19.000 -0.039 0.000 0.818 277 A HN 0.593 nan 8.150 nan 0.000 0.445 278 F N 0.731 120.561 119.950 -0.201 0.000 2.134 278 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 278 F C 1.790 177.378 175.800 -0.353 0.000 1.097 278 F CA 1.531 59.362 58.000 -0.281 0.000 1.264 278 F CB -0.487 38.330 39.000 -0.305 0.000 1.001 278 F HN 0.134 nan 8.300 nan 0.000 0.479 279 L N 0.363 121.100 121.223 -0.810 0.000 2.079 279 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 279 L C 2.375 178.889 176.870 -0.593 0.000 1.081 279 L CA 1.668 55.979 54.840 -0.881 0.000 0.752 279 L CB -0.771 40.975 42.059 -0.521 0.000 0.896 279 L HN 0.129 nan 8.230 nan 0.000 0.433 280 K N -0.432 119.741 120.400 -0.379 0.000 2.362 280 K HA -0.106 4.213 4.320 -0.002 0.000 0.200 280 K C 1.819 178.282 176.600 -0.228 0.000 1.046 280 K CA 1.570 57.712 56.287 -0.240 0.000 0.952 280 K CB -0.188 32.224 32.500 -0.148 0.000 0.753 280 K HN 0.434 nan 8.250 nan 0.000 0.466 281 T N -1.386 112.990 114.554 -0.297 0.000 3.148 281 T HA 0.092 4.442 4.350 -0.002 0.000 0.253 281 T C 1.312 175.900 174.700 -0.187 0.000 1.134 281 T CA 0.246 62.236 62.100 -0.183 0.000 1.051 281 T CB -0.125 68.685 68.868 -0.097 0.000 0.959 281 T HN 0.077 nan 8.240 nan 0.000 0.525 282 L N 1.000 122.029 121.223 -0.324 0.000 2.592 282 L HA 0.213 4.552 4.340 -0.002 0.000 0.227 282 L C 0.556 177.339 176.870 -0.145 0.000 1.127 282 L CA -0.134 54.550 54.840 -0.261 0.000 0.884 282 L CB -0.273 41.528 42.059 -0.430 0.000 1.065 282 L HN 0.183 nan 8.230 nan 0.000 0.457 283 T N 0.879 115.361 114.554 -0.121 0.000 2.779 283 T HA 0.387 4.736 4.350 -0.002 0.000 0.296 283 T C 0.651 175.323 174.700 -0.047 0.000 0.938 283 T CA -0.141 61.914 62.100 -0.074 0.000 1.119 283 T CB 1.456 70.289 68.868 -0.059 0.000 0.891 283 T HN 0.344 nan 8.240 nan 0.000 0.526 284 G N 1.874 110.651 108.800 -0.038 0.000 2.671 284 G HA2 0.447 4.406 3.960 -0.002 0.000 0.275 284 G HA3 0.447 4.406 3.960 -0.002 0.000 0.275 284 G C -0.778 174.105 174.900 -0.027 0.000 1.368 284 G CA -0.816 44.268 45.100 -0.026 0.000 1.044 284 G HN 0.525 nan 8.290 nan 0.000 0.543 285 D N 1.051 121.437 120.400 -0.025 0.000 2.417 285 D HA 0.202 4.841 4.640 -0.002 0.000 0.250 285 D C 0.522 176.801 176.300 -0.035 0.000 1.166 285 D CA 0.223 54.207 54.000 -0.027 0.000 0.881 285 D CB 0.977 41.763 40.800 -0.024 0.000 1.164 285 D HN 0.041 nan 8.370 nan 0.000 0.467 286 Q N 1.921 121.697 119.800 -0.041 0.000 2.382 286 Q HA 0.300 4.639 4.340 -0.002 0.000 0.229 286 Q C -2.031 173.925 176.000 -0.073 0.000 1.006 286 Q CA -1.624 54.147 55.803 -0.052 0.000 0.916 286 Q CB -0.408 28.298 28.738 -0.052 0.000 1.235 286 Q HN 0.186 nan 8.270 nan 0.000 0.512 287 P HA -0.077 nan 4.420 nan 0.000 0.261 287 P C -0.784 176.346 177.300 -0.282 0.000 1.173 287 P CA 0.487 63.516 63.100 -0.119 0.000 0.760 287 P CB 0.287 31.933 31.700 -0.090 0.000 0.783 288 D N 3.747 124.050 120.400 -0.162 0.000 2.446 288 D HA 0.458 5.097 4.640 -0.002 0.000 0.251 288 D C -1.293 174.996 176.300 -0.019 0.000 1.137 288 D CA -0.494 53.412 54.000 -0.156 0.000 0.890 288 D CB -0.148 40.622 40.800 -0.050 0.000 1.071 288 D HN 0.147 nan 8.370 nan 0.000 0.528 289 F N 0.357 120.315 119.950 0.014 0.000 2.713 289 F HA 0.543 5.069 4.527 -0.002 0.000 0.311 289 F C -0.905 174.873 175.800 -0.037 0.000 1.141 289 F CA -1.315 56.683 58.000 -0.004 0.000 0.939 289 F CB 0.584 39.597 39.000 0.021 0.000 1.325 289 F HN -0.261 nan 8.300 nan 0.000 0.453 290 K N 1.795 122.357 120.400 0.269 0.000 2.326 290 K HA 0.291 4.610 4.320 -0.002 0.000 0.275 290 K C -0.508 176.175 176.600 0.138 0.000 1.018 290 K CA -0.547 55.814 56.287 0.124 0.000 0.962 290 K CB 1.363 33.891 32.500 0.047 0.000 0.953 290 K HN 0.861 nan 8.250 nan 0.000 0.475 291 L N 4.731 125.967 121.223 0.022 0.000 2.559 291 L HA 0.033 4.372 4.340 -0.002 0.000 0.274 291 L C -2.148 174.637 176.870 -0.142 0.000 1.205 291 L CA -0.668 54.128 54.840 -0.073 0.000 0.907 291 L CB -0.199 41.829 42.059 -0.050 0.000 1.153 291 L HN 0.401 nan 8.230 nan 0.000 0.490 292 P HA 0.137 nan 4.420 nan 0.000 0.268 292 P C -0.947 176.268 177.300 -0.142 0.000 1.204 292 P CA 0.041 62.985 63.100 -0.260 0.000 0.768 292 P CB 0.399 31.865 31.700 -0.390 0.000 0.842 293 I N 4.343 124.850 120.570 -0.105 0.000 2.328 293 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 293 I C 0.251 176.318 176.117 -0.084 0.000 1.012 293 I CA -0.480 60.778 61.300 -0.070 0.000 1.195 293 I CB 0.436 38.400 38.000 -0.060 0.000 1.350 293 I HN 0.214 nan 8.210 nan 0.000 0.464 294 L N 7.809 128.996 121.223 -0.059 0.000 2.379 294 L HA 0.515 4.854 4.340 -0.002 0.000 0.269 294 L C -1.845 174.956 176.870 -0.116 0.000 1.084 294 L CA -1.740 53.045 54.840 -0.091 0.000 0.802 294 L CB 0.659 42.724 42.059 0.010 0.000 1.175 294 L HN 0.380 nan 8.230 nan 0.000 0.448 295 P HA 0.206 nan 4.420 nan 0.000 0.271 295 P C -2.630 174.636 177.300 -0.057 0.000 1.218 295 P CA -1.154 61.849 63.100 -0.162 0.000 0.780 295 P CB 0.094 31.629 31.700 -0.275 0.000 0.901 296 P HA 0.097 nan 4.420 nan 0.000 0.274 296 P C -0.215 177.105 177.300 0.032 0.000 1.231 296 P CA -0.136 62.972 63.100 0.013 0.000 0.790 296 P CB 0.635 32.341 31.700 0.010 0.000 0.951 297 S N 1.474 117.203 115.700 0.049 0.000 2.585 297 S HA 0.190 4.659 4.470 -0.002 0.000 0.273 297 S C 0.656 175.280 174.600 0.040 0.000 1.339 297 S CA -0.483 57.751 58.200 0.055 0.000 1.028 297 S CB 0.001 63.236 63.200 0.058 0.000 0.906 297 S HN 0.617 nan 8.310 nan 0.000 0.528 298 N N 0.681 119.404 118.700 0.037 0.000 2.966 298 N HA 0.261 5.000 4.740 -0.002 0.000 0.314 298 N C -0.091 175.435 175.510 0.026 0.000 1.397 298 N CA -0.945 52.122 53.050 0.028 0.000 0.776 298 N CB 0.577 39.079 38.487 0.025 0.000 1.576 298 N HN 0.514 nan 8.380 nan 0.000 0.592 299 N N -0.508 118.204 118.700 0.021 0.000 2.430 299 N HA -0.118 4.621 4.740 -0.002 0.000 0.186 299 N C -0.131 175.390 175.510 0.018 0.000 1.032 299 N CA 0.896 53.958 53.050 0.019 0.000 0.893 299 N CB -0.039 38.457 38.487 0.016 0.000 0.957 299 N HN 0.431 nan 8.380 nan 0.000 0.442 300 D N -0.050 120.360 120.400 0.018 0.000 2.349 300 D HA 0.009 4.648 4.640 -0.002 0.000 0.215 300 D C 0.095 176.404 176.300 0.016 0.000 1.016 300 D CA 0.545 54.554 54.000 0.014 0.000 0.870 300 D CB 0.098 40.905 40.800 0.012 0.000 0.917 300 D HN 0.064 nan 8.370 nan 0.000 0.524 301 T N 2.684 117.252 114.554 0.023 0.000 2.814 301 T HA 0.269 4.619 4.350 -0.002 0.000 0.297 301 T C -2.354 172.361 174.700 0.024 0.000 0.956 301 T CA -1.260 60.856 62.100 0.027 0.000 1.123 301 T CB 1.373 70.266 68.868 0.041 0.000 0.902 301 T HN -0.118 nan 8.240 nan 0.000 0.528 302 P HA 0.139 nan 4.420 nan 0.000 0.264 302 P C -0.001 177.313 177.300 0.024 0.000 1.193 302 P CA -0.098 63.012 63.100 0.016 0.000 0.763 302 P CB 0.453 32.159 31.700 0.009 0.000 0.810 303 R N 1.986 122.501 120.500 0.025 0.000 2.490 303 R HA 0.290 4.629 4.340 -0.002 0.000 0.280 303 R C 0.384 176.704 176.300 0.032 0.000 1.077 303 R CA -0.365 55.754 56.100 0.032 0.000 1.065 303 R CB 0.386 30.705 30.300 0.032 0.000 1.003 303 R HN 0.462 nan 8.270 nan 0.000 0.470 304 S N 2.314 118.037 115.700 0.038 0.000 2.558 304 S HA -0.055 4.414 4.470 -0.002 0.000 0.287 304 S C 0.107 174.725 174.600 0.030 0.000 1.321 304 S CA 0.105 58.327 58.200 0.037 0.000 1.048 304 S CB 0.407 63.633 63.200 0.044 0.000 0.844 304 S HN 0.474 nan 8.310 nan 0.000 0.512 305 Q N 1.967 121.785 119.800 0.029 0.000 2.965 305 Q HA 0.195 4.534 4.340 -0.002 0.000 0.288 305 Q C -1.899 174.119 176.000 0.029 0.000 0.974 305 Q CA -1.613 54.211 55.803 0.035 0.000 0.849 305 Q CB 1.042 29.805 28.738 0.042 0.000 1.280 305 Q HN 0.471 nan 8.270 nan 0.000 0.441 306 P HA -0.156 nan 4.420 nan 0.000 0.219 306 P C 0.242 177.211 177.300 -0.552 0.000 1.150 306 P CA 1.400 64.258 63.100 -0.404 0.000 0.814 306 P CB 0.261 31.501 31.700 -0.767 0.000 0.787 307 Y N -0.416 119.908 120.300 0.039 0.000 2.467 307 Y HA 0.187 4.736 4.550 -0.002 0.000 0.259 307 Y C 1.671 177.599 175.900 0.046 0.000 1.084 307 Y CA -0.685 57.425 58.100 0.016 0.000 1.275 307 Y CB 0.047 38.501 38.460 -0.010 0.000 1.208 307 Y HN 0.008 nan 8.280 nan 0.000 0.511 308 E N 0.000 120.305 120.200 0.176 0.000 2.725 308 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 308 E CA 0.000 56.477 56.400 0.128 0.000 0.976 308 E CB 0.000 29.757 29.700 0.095 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440