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 3br0_1_B DATA FIRST_RESID 4 DATA SEQUENCE KDKILGVAKE LFIKNGYNAT TTGEIVKLSE SSKGNLYYHF KTKENLFLEI DATA SEQUENCE LNIEESKWQE QWKSEQIKAK TNREKFYLYN ELSLTTEYYY PLQNAIIEFY DATA SEQUENCE TEYYKTNSIN EKMNKLQNKY IDAYHVIFKE GNLNGEWSIN DVNAVSKIAA DATA SEQUENCE NAVNGIVTFT HEQNINERIK LMNKFSQIFL NGLS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.623 176.600 0.038 0.000 0.988 4 K CA 0.000 56.158 56.287 -0.214 0.000 0.838 4 K CB 0.000 32.169 32.500 -0.552 0.000 1.064 5 D N 1.464 121.866 120.400 0.004 0.000 2.269 5 D HA -0.061 4.580 4.640 0.002 0.000 0.208 5 D C 1.802 178.120 176.300 0.030 0.000 0.963 5 D CA 1.586 55.606 54.000 0.033 0.000 0.864 5 D CB 0.270 41.080 40.800 0.017 0.000 0.936 5 D HN 0.456 nan 8.370 nan 0.000 0.505 6 K N 0.921 121.337 120.400 0.027 0.000 2.103 6 K HA -0.008 4.314 4.320 0.002 0.000 0.204 6 K C 2.099 178.708 176.600 0.016 0.000 1.052 6 K CA 0.503 56.801 56.287 0.019 0.000 0.945 6 K CB -0.850 31.662 32.500 0.021 0.000 0.722 6 K HN 0.163 nan 8.250 nan 0.000 0.443 7 I N 0.472 121.074 120.570 0.053 0.000 2.252 7 I HA -0.179 3.992 4.170 0.002 0.000 0.245 7 I C 2.488 178.571 176.117 -0.055 0.000 1.102 7 I CA 0.979 62.304 61.300 0.041 0.000 1.385 7 I CB -0.147 37.979 38.000 0.210 0.000 1.064 7 I HN 0.193 nan 8.210 nan 0.000 0.414 8 L N 0.396 121.611 121.223 -0.013 0.000 2.093 8 L HA -0.119 4.223 4.340 0.002 0.000 0.208 8 L C 2.625 179.470 176.870 -0.042 0.000 1.085 8 L CA 1.520 56.327 54.840 -0.054 0.000 0.755 8 L CB -0.967 41.111 42.059 0.031 0.000 0.904 8 L HN 0.311 nan 8.230 nan 0.000 0.435 9 G N -0.789 107.997 108.800 -0.023 0.000 2.394 9 G HA2 -0.150 3.811 3.960 0.002 0.000 0.214 9 G HA3 -0.150 3.811 3.960 0.002 0.000 0.214 9 G C 1.584 176.451 174.900 -0.055 0.000 1.176 9 G CA 0.593 45.680 45.100 -0.022 0.000 0.786 9 G HN 0.144 nan 8.290 nan 0.000 0.533 10 V N 1.507 121.375 119.914 -0.077 0.000 2.427 10 V HA -0.060 4.061 4.120 0.002 0.000 0.248 10 V C 3.283 179.252 176.094 -0.209 0.000 1.051 10 V CA 1.849 64.080 62.300 -0.115 0.000 1.048 10 V CB -0.601 31.163 31.823 -0.099 0.000 0.666 10 V HN 0.472 nan 8.190 nan 0.000 0.456 11 A N 0.047 122.709 122.820 -0.263 0.000 1.841 11 A HA -0.316 4.006 4.320 0.002 0.000 0.216 11 A C 2.315 179.650 177.584 -0.416 0.000 1.199 11 A CA 2.421 54.147 52.037 -0.519 0.000 0.621 11 A CB -0.690 18.085 19.000 -0.375 0.000 0.835 11 A HN 0.488 nan 8.150 nan 0.000 0.445 12 K N -0.875 119.481 120.400 -0.074 0.000 2.107 12 K HA -0.257 4.065 4.320 0.002 0.000 0.211 12 K C 1.859 178.480 176.600 0.036 0.000 1.049 12 K CA 1.966 58.302 56.287 0.081 0.000 0.927 12 K CB -0.132 32.397 32.500 0.047 0.000 0.714 12 K HN 0.457 nan 8.250 nan 0.000 0.452 13 E N 0.531 120.701 120.200 -0.051 0.000 2.076 13 E HA -0.101 4.250 4.350 0.002 0.000 0.190 13 E C 2.159 178.719 176.600 -0.066 0.000 0.979 13 E CA 0.738 57.109 56.400 -0.049 0.000 0.807 13 E CB -0.138 29.527 29.700 -0.059 0.000 0.761 13 E HN 0.374 nan 8.360 nan 0.000 0.454 14 L N -0.219 120.910 121.223 -0.157 0.000 2.093 14 L HA -0.095 4.246 4.340 0.002 0.000 0.208 14 L C 2.435 179.263 176.870 -0.070 0.000 1.085 14 L CA 0.957 55.694 54.840 -0.172 0.000 0.755 14 L CB -0.425 41.457 42.059 -0.296 0.000 0.904 14 L HN 0.075 nan 8.230 nan 0.000 0.435 15 F N -0.055 119.899 119.950 0.006 0.000 2.102 15 F HA -0.257 4.271 4.527 0.003 0.000 0.298 15 F C 2.447 178.269 175.800 0.037 0.000 1.105 15 F CA 0.898 58.931 58.000 0.054 0.000 1.239 15 F CB -0.238 38.856 39.000 0.157 0.000 0.991 15 F HN -0.047 nan 8.300 nan 0.000 0.474 16 I N 0.232 120.918 120.570 0.193 0.000 2.208 16 I HA -0.346 3.825 4.170 0.002 0.000 0.245 16 I C 2.522 178.651 176.117 0.021 0.000 1.097 16 I CA 1.550 62.889 61.300 0.065 0.000 1.363 16 I CB -0.411 37.593 38.000 0.006 0.000 1.051 16 I HN 0.123 nan 8.210 nan 0.000 0.413 17 K N 0.669 121.079 120.400 0.016 0.000 2.044 17 K HA -0.089 4.232 4.320 0.002 0.000 0.204 17 K C 1.405 178.012 176.600 0.012 0.000 1.049 17 K CA 1.329 57.611 56.287 -0.008 0.000 0.945 17 K CB 0.156 32.642 32.500 -0.024 0.000 0.724 17 K HN 0.287 nan 8.250 nan 0.000 0.440 18 N N -0.291 118.432 118.700 0.037 0.000 2.220 18 N HA 0.116 4.858 4.740 0.002 0.000 0.195 18 N C 0.381 175.944 175.510 0.089 0.000 1.123 18 N CA 0.795 53.873 53.050 0.046 0.000 0.874 18 N CB 1.270 39.772 38.487 0.025 0.000 0.995 18 N HN 0.368 nan 8.380 nan 0.000 0.498 19 G N 0.904 109.790 108.800 0.142 0.000 2.728 19 G HA2 -0.329 3.633 3.960 0.002 0.000 0.294 19 G HA3 -0.329 3.633 3.960 0.002 0.000 0.294 19 G C 0.204 175.268 174.900 0.273 0.000 1.342 19 G CA -0.019 45.188 45.100 0.178 0.000 0.866 19 G HN 0.145 nan 8.290 nan 0.000 0.534 20 Y N 1.357 121.674 120.300 0.029 0.000 2.092 20 Y HA -0.122 4.430 4.550 0.003 0.000 0.282 20 Y C 2.960 178.916 175.900 0.094 0.000 1.126 20 Y CA 2.766 60.820 58.100 -0.078 0.000 1.111 20 Y CB -0.411 37.825 38.460 -0.374 0.000 0.987 20 Y HN 0.576 nan 8.280 nan 0.000 0.489 21 N N 0.540 119.346 118.700 0.178 0.000 2.018 21 N HA -0.228 4.513 4.740 0.002 0.000 0.196 21 N C 1.873 177.397 175.510 0.024 0.000 1.043 21 N CA 1.841 54.948 53.050 0.095 0.000 0.856 21 N CB -1.084 37.480 38.487 0.129 0.000 1.042 21 N HN 0.509 nan 8.380 nan 0.000 0.423 22 A N -0.118 122.731 122.820 0.048 0.000 2.178 22 A HA -0.024 4.298 4.320 0.002 0.000 0.218 22 A C 0.798 178.382 177.584 -0.001 0.000 1.157 22 A CA 0.860 52.912 52.037 0.025 0.000 0.689 22 A CB -0.441 18.580 19.000 0.034 0.000 0.787 22 A HN 0.214 nan 8.150 nan 0.000 0.465 23 T N 0.800 115.354 114.554 -0.001 0.000 2.728 23 T HA 0.407 4.758 4.350 0.002 0.000 0.296 23 T C -0.039 174.606 174.700 -0.092 0.000 0.940 23 T CA 0.098 62.160 62.100 -0.062 0.000 1.013 23 T CB 0.934 69.752 68.868 -0.083 0.000 0.912 23 T HN 0.257 nan 8.240 nan 0.000 0.484 24 T N 2.206 116.705 114.554 -0.091 0.000 2.902 24 T HA 0.256 4.607 4.350 0.002 0.000 0.283 24 T C 1.691 176.345 174.700 -0.076 0.000 1.009 24 T CA -0.586 61.472 62.100 -0.070 0.000 1.051 24 T CB 0.969 69.812 68.868 -0.041 0.000 0.999 24 T HN 0.537 nan 8.240 nan 0.000 0.474 25 T N 3.592 118.120 114.554 -0.043 0.000 2.665 25 T HA -0.052 4.300 4.350 0.002 0.000 0.268 25 T C 2.133 176.822 174.700 -0.019 0.000 1.035 25 T CA 1.758 63.846 62.100 -0.021 0.000 1.151 25 T CB -0.870 68.014 68.868 0.027 0.000 0.862 25 T HN 0.824 nan 8.240 nan 0.000 0.438 26 G N 0.878 109.670 108.800 -0.013 0.000 2.469 26 G HA2 -0.290 3.672 3.960 0.002 0.000 0.219 26 G HA3 -0.290 3.672 3.960 0.002 0.000 0.219 26 G C 1.380 176.265 174.900 -0.025 0.000 1.150 26 G CA 1.186 46.279 45.100 -0.011 0.000 0.763 26 G HN 0.609 nan 8.290 nan 0.000 0.561 27 E N -0.128 120.046 120.200 -0.043 0.000 2.106 27 E HA -0.102 4.249 4.350 0.002 0.000 0.192 27 E C 2.479 179.035 176.600 -0.073 0.000 0.984 27 E CA 0.532 56.898 56.400 -0.057 0.000 0.806 27 E CB -0.055 29.602 29.700 -0.071 0.000 0.750 27 E HN 0.343 nan 8.360 nan 0.000 0.458 28 I N 1.305 121.819 120.570 -0.092 0.000 2.142 28 I HA -0.213 3.958 4.170 0.002 0.000 0.240 28 I C 2.765 178.855 176.117 -0.046 0.000 1.078 28 I CA 1.123 62.361 61.300 -0.104 0.000 1.343 28 I CB -1.560 36.364 38.000 -0.128 0.000 1.046 28 I HN 0.212 nan 8.210 nan 0.000 0.405 29 V N -0.501 119.404 119.914 -0.015 0.000 2.809 29 V HA -0.158 3.964 4.120 0.002 0.000 0.256 29 V C 2.491 178.588 176.094 0.004 0.000 1.080 29 V CA 1.731 64.039 62.300 0.014 0.000 1.102 29 V CB -0.911 30.932 31.823 0.034 0.000 0.705 29 V HN 0.246 nan 8.190 nan 0.000 0.475 30 K N 0.382 120.776 120.400 -0.011 0.000 2.031 30 K HA 0.022 4.344 4.320 0.002 0.000 0.205 30 K C 1.729 178.320 176.600 -0.016 0.000 1.049 30 K CA 1.743 58.022 56.287 -0.013 0.000 0.939 30 K CB -0.355 32.133 32.500 -0.019 0.000 0.717 30 K HN 0.446 nan 8.250 nan 0.000 0.438 31 L N 0.636 121.842 121.223 -0.028 0.000 2.567 31 L HA 0.147 4.488 4.340 0.002 0.000 0.225 31 L C 1.409 178.264 176.870 -0.025 0.000 1.119 31 L CA 1.059 55.880 54.840 -0.031 0.000 0.871 31 L CB 0.010 42.039 42.059 -0.049 0.000 1.036 31 L HN 0.304 nan 8.230 nan 0.000 0.459 32 S N -2.173 113.517 115.700 -0.016 0.000 2.554 32 S HA 0.141 4.612 4.470 0.002 0.000 0.226 32 S C 0.436 175.045 174.600 0.016 0.000 0.980 32 S CA -0.372 57.828 58.200 -0.000 0.000 0.939 32 S CB -0.217 62.987 63.200 0.006 0.000 0.832 32 S HN 0.406 nan 8.310 nan 0.000 0.486 33 E N 0.553 120.760 120.200 0.012 0.000 2.389 33 E HA -0.151 4.200 4.350 0.002 0.000 0.243 33 E C -0.515 176.104 176.600 0.030 0.000 1.154 33 E CA 0.572 56.982 56.400 0.017 0.000 0.723 33 E CB -2.086 27.622 29.700 0.014 0.000 1.261 33 E HN 0.573 nan 8.360 nan 0.000 0.390 34 S N -0.562 115.161 115.700 0.039 0.000 2.810 34 S HA 0.675 5.146 4.470 0.002 0.000 0.315 34 S C -0.225 174.406 174.600 0.052 0.000 1.138 34 S CA -0.361 57.874 58.200 0.058 0.000 0.889 34 S CB 1.925 65.179 63.200 0.090 0.000 1.236 34 S HN 0.326 nan 8.310 nan 0.000 0.548 35 S N -0.128 115.611 115.700 0.064 0.000 2.621 35 S HA 0.680 5.152 4.470 0.002 0.000 0.302 35 S C 0.971 175.614 174.600 0.071 0.000 1.093 35 S CA -0.194 58.038 58.200 0.052 0.000 1.017 35 S CB 1.210 64.434 63.200 0.040 0.000 1.077 35 S HN 0.844 nan 8.310 nan 0.000 0.517 36 K N 1.234 121.666 120.400 0.053 0.000 2.160 36 K HA 0.013 4.334 4.320 0.002 0.000 0.206 36 K C 2.013 178.666 176.600 0.088 0.000 1.047 36 K CA 2.023 58.348 56.287 0.064 0.000 0.930 36 K CB -1.671 30.845 32.500 0.028 0.000 0.720 36 K HN 0.976 nan 8.250 nan 0.000 0.450 37 G N 0.128 108.963 108.800 0.059 0.000 2.623 37 G HA2 -0.187 3.775 3.960 0.002 0.000 0.214 37 G HA3 -0.187 3.775 3.960 0.002 0.000 0.214 37 G C 1.557 176.532 174.900 0.126 0.000 1.138 37 G CA 0.698 45.842 45.100 0.073 0.000 0.794 37 G HN 0.597 nan 8.290 nan 0.000 0.535 38 N N 0.503 119.267 118.700 0.107 0.000 2.250 38 N HA 0.021 4.763 4.740 0.002 0.000 0.181 38 N C 2.189 177.804 175.510 0.175 0.000 1.017 38 N CA 0.550 53.660 53.050 0.099 0.000 0.866 38 N CB 0.071 38.627 38.487 0.116 0.000 0.985 38 N HN 0.338 nan 8.380 nan 0.000 0.429 39 L N 0.307 121.677 121.223 0.245 0.000 2.046 39 L HA -0.103 4.238 4.340 0.002 0.000 0.208 39 L C 0.637 177.707 176.870 0.333 0.000 1.077 39 L CA 0.907 55.966 54.840 0.366 0.000 0.747 39 L CB -0.438 41.807 42.059 0.309 0.000 0.896 39 L HN 0.133 nan 8.230 nan 0.000 0.432 40 Y N -0.752 119.623 120.300 0.125 0.000 2.597 40 Y HA 0.211 4.763 4.550 0.003 0.000 0.336 40 Y C 0.893 176.783 175.900 -0.016 0.000 1.216 40 Y CA 1.302 59.443 58.100 0.069 0.000 1.463 40 Y CB 0.039 38.525 38.460 0.044 0.000 1.303 40 Y HN 0.288 nan 8.280 nan 0.000 0.576 41 Y N 0.921 121.018 120.300 -0.339 0.000 2.742 41 Y HA -0.392 4.160 4.550 0.002 0.000 0.473 41 Y C 2.093 177.817 175.900 -0.292 0.000 1.257 41 Y CA 1.326 59.250 58.100 -0.294 0.000 2.576 41 Y CB -2.152 36.179 38.460 -0.215 0.000 1.100 41 Y HN 0.760 nan 8.280 nan 0.000 0.573 42 H N -0.796 118.106 119.070 -0.281 0.000 2.293 42 H HA 0.016 4.573 4.556 0.003 0.000 0.300 42 H C 1.803 176.675 175.328 -0.759 0.000 1.082 42 H CA 2.285 57.967 56.048 -0.609 0.000 1.308 42 H CB -0.333 28.913 29.762 -0.860 0.000 1.375 42 H HN 0.822 nan 8.280 nan 0.000 0.495 43 F N -0.918 119.094 119.950 0.104 0.000 2.784 43 F HA 0.194 4.723 4.527 0.002 0.000 0.323 43 F C 1.387 177.186 175.800 -0.003 0.000 1.085 43 F CA -0.321 57.712 58.000 0.056 0.000 1.196 43 F CB 0.641 39.696 39.000 0.092 0.000 1.053 43 F HN -0.181 nan 8.300 nan 0.000 0.578 44 K N -0.056 120.365 120.400 0.034 0.000 11.134 44 K HA -0.235 4.086 4.320 0.002 0.000 0.527 44 K C 0.722 177.420 176.600 0.164 0.000 0.391 44 K CA 2.285 58.508 56.287 -0.106 0.000 1.928 44 K CB -2.296 30.119 32.500 -0.140 0.000 0.781 44 K HN 0.447 nan 8.250 nan 0.000 1.243 45 T N -1.195 113.467 114.554 0.180 0.000 2.949 45 T HA 0.536 4.887 4.350 0.002 0.000 0.287 45 T C 1.003 175.821 174.700 0.197 0.000 1.034 45 T CA -0.176 62.043 62.100 0.199 0.000 1.018 45 T CB 2.880 71.853 68.868 0.174 0.000 1.135 45 T HN 0.348 nan 8.240 nan 0.000 0.532 46 K N 0.343 120.853 120.400 0.184 0.000 2.097 46 K HA -0.183 4.139 4.320 0.002 0.000 0.206 46 K C 1.986 178.715 176.600 0.216 0.000 1.049 46 K CA 2.084 58.473 56.287 0.170 0.000 0.933 46 K CB -0.153 32.419 32.500 0.120 0.000 0.717 46 K HN 0.838 nan 8.250 nan 0.000 0.442 47 E N -0.210 120.127 120.200 0.227 0.000 2.216 47 E HA -0.158 4.193 4.350 0.002 0.000 0.192 47 E C 1.648 178.299 176.600 0.084 0.000 0.988 47 E CA 1.332 57.837 56.400 0.175 0.000 0.834 47 E CB -0.266 29.480 29.700 0.077 0.000 0.772 47 E HN 0.278 nan 8.360 nan 0.000 0.479 48 N N 0.271 119.040 118.700 0.115 0.000 2.171 48 N HA -0.138 4.603 4.740 0.002 0.000 0.184 48 N C 1.685 177.257 175.510 0.104 0.000 1.021 48 N CA 1.044 54.159 53.050 0.108 0.000 0.854 48 N CB -0.193 38.378 38.487 0.140 0.000 0.994 48 N HN 0.258 nan 8.380 nan 0.000 0.426 49 L N -0.038 121.238 121.223 0.088 0.000 1.990 49 L HA -0.107 4.235 4.340 0.002 0.000 0.213 49 L C 2.036 178.867 176.870 -0.066 0.000 1.072 49 L CA 1.797 56.543 54.840 -0.157 0.000 0.755 49 L CB -1.340 40.538 42.059 -0.302 0.000 0.889 49 L HN 0.307 nan 8.230 nan 0.000 0.432 50 F N -0.490 119.381 119.950 -0.133 0.000 2.091 50 F HA -0.279 4.249 4.527 0.002 0.000 0.299 50 F C 2.187 177.793 175.800 -0.323 0.000 1.103 50 F CA 2.024 59.848 58.000 -0.295 0.000 1.228 50 F CB -0.225 38.441 39.000 -0.556 0.000 0.984 50 F HN 0.090 nan 8.300 nan 0.000 0.477 51 L N -0.070 121.015 121.223 -0.229 0.000 2.131 51 L HA -0.206 4.135 4.340 0.002 0.000 0.210 51 L C 2.466 179.237 176.870 -0.166 0.000 1.092 51 L CA 1.498 56.192 54.840 -0.243 0.000 0.759 51 L CB -0.585 41.420 42.059 -0.090 0.000 0.903 51 L HN 0.262 nan 8.230 nan 0.000 0.435 52 E N 0.347 120.495 120.200 -0.087 0.000 2.072 52 E HA -0.193 4.158 4.350 0.002 0.000 0.190 52 E C 2.343 178.905 176.600 -0.063 0.000 0.982 52 E CA 0.877 57.267 56.400 -0.018 0.000 0.803 52 E CB 0.042 29.805 29.700 0.105 0.000 0.755 52 E HN 0.451 nan 8.360 nan 0.000 0.453 53 I N 1.147 121.638 120.570 -0.131 0.000 2.194 53 I HA -0.337 3.835 4.170 0.002 0.000 0.246 53 I C 2.361 178.377 176.117 -0.167 0.000 1.093 53 I CA 1.052 62.269 61.300 -0.138 0.000 1.355 53 I CB -0.195 37.711 38.000 -0.155 0.000 1.046 53 I HN 0.212 nan 8.210 nan 0.000 0.413 54 L N 0.112 121.153 121.223 -0.305 0.000 2.056 54 L HA -0.196 4.146 4.340 0.002 0.000 0.207 54 L C 2.308 179.166 176.870 -0.020 0.000 1.078 54 L CA 1.160 55.878 54.840 -0.203 0.000 0.749 54 L CB -0.739 41.118 42.059 -0.335 0.000 0.901 54 L HN 0.333 nan 8.230 nan 0.000 0.433 55 N N 0.491 119.162 118.700 -0.050 0.000 2.166 55 N HA -0.147 4.595 4.740 0.002 0.000 0.186 55 N C 1.871 177.377 175.510 -0.007 0.000 1.019 55 N CA 1.392 54.432 53.050 -0.016 0.000 0.856 55 N CB -0.165 38.315 38.487 -0.012 0.000 0.993 55 N HN 0.339 nan 8.380 nan 0.000 0.426 56 I N 1.291 121.859 120.570 -0.004 0.000 2.353 56 I HA -0.151 4.021 4.170 0.002 0.000 0.248 56 I C 2.115 178.237 176.117 0.008 0.000 1.119 56 I CA 0.855 62.155 61.300 0.000 0.000 1.417 56 I CB -0.077 37.933 38.000 0.016 0.000 1.078 56 I HN 0.021 nan 8.210 nan 0.000 0.421 57 E N 0.598 120.840 120.200 0.070 0.000 2.106 57 E HA -0.196 4.155 4.350 0.002 0.000 0.192 57 E C 2.053 178.753 176.600 0.167 0.000 0.984 57 E CA 0.919 57.429 56.400 0.184 0.000 0.806 57 E CB -0.114 29.756 29.700 0.282 0.000 0.750 57 E HN 0.410 nan 8.360 nan 0.000 0.458 58 E N 0.569 120.803 120.200 0.057 0.000 2.106 58 E HA -0.058 4.293 4.350 0.002 0.000 0.192 58 E C 2.167 178.765 176.600 -0.004 0.000 0.984 58 E CA 0.410 56.751 56.400 -0.099 0.000 0.806 58 E CB 0.034 29.590 29.700 -0.241 0.000 0.750 58 E HN 0.041 nan 8.360 nan 0.000 0.458 59 S N 0.915 116.597 115.700 -0.030 0.000 2.353 59 S HA -0.131 4.341 4.470 0.002 0.000 0.222 59 S C 1.840 176.372 174.600 -0.113 0.000 1.035 59 S CA 1.048 59.215 58.200 -0.055 0.000 1.025 59 S CB -0.031 63.137 63.200 -0.054 0.000 0.902 59 S HN 0.177 nan 8.310 nan 0.000 0.440 60 K N 0.662 120.932 120.400 -0.218 0.000 2.026 60 K HA -0.130 4.191 4.320 0.002 0.000 0.208 60 K C 1.869 178.252 176.600 -0.362 0.000 1.048 60 K CA 1.053 57.032 56.287 -0.512 0.000 0.929 60 K CB -0.640 31.129 32.500 -1.219 0.000 0.713 60 K HN 0.629 nan 8.250 nan 0.000 0.439 61 W N 2.523 123.665 121.300 -0.264 0.000 2.321 61 W HA -0.275 4.386 4.660 0.001 0.000 0.306 61 W C 1.821 178.369 176.519 0.049 0.000 1.217 61 W CA 1.603 58.957 57.345 0.014 0.000 1.257 61 W CB -0.083 29.434 29.460 0.094 0.000 1.145 61 W HN 0.282 nan 8.180 nan 0.000 0.509 62 Q N 0.430 120.128 119.800 -0.169 0.000 2.119 62 Q HA -0.211 4.131 4.340 0.002 0.000 0.201 62 Q C 2.202 178.102 176.000 -0.166 0.000 0.972 62 Q CA 1.681 57.372 55.803 -0.186 0.000 0.847 62 Q CB -0.281 28.434 28.738 -0.038 0.000 0.903 62 Q HN 0.399 nan 8.270 nan 0.000 0.433 63 E N 0.336 120.447 120.200 -0.149 0.000 2.038 63 E HA -0.274 4.077 4.350 0.002 0.000 0.195 63 E C 2.037 178.550 176.600 -0.144 0.000 1.000 63 E CA 1.348 57.669 56.400 -0.132 0.000 0.803 63 E CB -0.107 29.520 29.700 -0.122 0.000 0.750 63 E HN 0.383 nan 8.360 nan 0.000 0.448 64 Q N 0.043 119.753 119.800 -0.150 0.000 2.096 64 Q HA -0.207 4.135 4.340 0.002 0.000 0.204 64 Q C 1.945 177.843 176.000 -0.169 0.000 0.982 64 Q CA 1.555 57.295 55.803 -0.105 0.000 0.850 64 Q CB -0.209 28.535 28.738 0.011 0.000 0.901 64 Q HN 0.524 nan 8.270 nan 0.000 0.422 65 W N 0.753 121.721 121.300 -0.553 0.000 2.443 65 W HA -0.174 4.485 4.660 -0.001 0.000 0.296 65 W C 2.183 178.543 176.519 -0.266 0.000 1.202 65 W CA 1.421 58.452 57.345 -0.524 0.000 1.312 65 W CB -0.113 28.885 29.460 -0.770 0.000 1.120 65 W HN 0.014 nan 8.180 nan 0.000 0.536 66 K N 0.950 121.122 120.400 -0.381 0.000 2.074 66 K HA -0.257 4.064 4.320 0.002 0.000 0.209 66 K C 2.140 178.527 176.600 -0.354 0.000 1.048 66 K CA 2.392 58.452 56.287 -0.379 0.000 0.926 66 K CB -1.149 31.231 32.500 -0.201 0.000 0.713 66 K HN 0.393 nan 8.250 nan 0.000 0.444 67 S N -0.820 114.725 115.700 -0.258 0.000 2.436 67 S HA -0.037 4.434 4.470 0.002 0.000 0.228 67 S C 2.051 176.526 174.600 -0.210 0.000 1.014 67 S CA 1.533 59.618 58.200 -0.192 0.000 0.950 67 S CB -0.276 62.854 63.200 -0.117 0.000 0.784 67 S HN 0.667 nan 8.310 nan 0.000 0.504 68 E N 1.003 121.048 120.200 -0.258 0.000 2.340 68 E HA 0.011 4.362 4.350 0.002 0.000 0.194 68 E C 2.202 178.595 176.600 -0.346 0.000 0.996 68 E CA 0.640 56.923 56.400 -0.194 0.000 0.869 68 E CB -0.135 29.546 29.700 -0.032 0.000 0.835 68 E HN 0.858 nan 8.360 nan 0.000 0.493 69 Q N 0.266 119.597 119.800 -0.782 0.000 2.369 69 Q HA -0.081 4.260 4.340 0.002 0.000 0.206 69 Q C 1.699 177.449 176.000 -0.418 0.000 0.963 69 Q CA 0.936 56.161 55.803 -0.962 0.000 0.894 69 Q CB -0.165 27.569 28.738 -1.674 0.000 0.965 69 Q HN 0.357 nan 8.270 nan 0.000 0.475 70 I N 1.175 121.558 120.570 -0.312 0.000 2.493 70 I HA -0.201 3.971 4.170 0.002 0.000 0.254 70 I C 1.759 177.807 176.117 -0.114 0.000 1.160 70 I CA 1.064 62.254 61.300 -0.182 0.000 1.445 70 I CB -0.181 37.729 38.000 -0.151 0.000 1.086 70 I HN 0.178 nan 8.210 nan 0.000 0.433 71 K N 1.439 121.778 120.400 -0.101 0.000 2.439 71 K HA 0.118 4.439 4.320 0.002 0.000 0.197 71 K C 0.748 177.340 176.600 -0.014 0.000 1.041 71 K CA 0.409 56.669 56.287 -0.045 0.000 0.970 71 K CB -0.029 32.456 32.500 -0.026 0.000 0.773 71 K HN 0.223 nan 8.250 nan 0.000 0.479 72 A N 2.082 124.894 122.820 -0.013 0.000 2.258 72 A HA 0.203 4.525 4.320 0.002 0.000 0.316 72 A C 0.862 178.458 177.584 0.020 0.000 1.279 72 A CA -0.747 51.315 52.037 0.041 0.000 0.876 72 A CB 0.759 19.829 19.000 0.117 0.000 1.170 72 A HN 0.238 nan 8.150 nan 0.000 0.520 73 K N 2.120 122.533 120.400 0.020 0.000 2.021 73 K HA -0.005 4.317 4.320 0.002 0.000 0.205 73 K C 0.854 177.459 176.600 0.009 0.000 1.047 73 K CA 1.586 57.874 56.287 0.002 0.000 0.943 73 K CB -0.466 32.030 32.500 -0.006 0.000 0.725 73 K HN 0.590 nan 8.250 nan 0.000 0.439 74 T N -1.207 113.363 114.554 0.027 0.000 2.899 74 T HA 0.219 4.571 4.350 0.002 0.000 0.284 74 T C 0.669 175.408 174.700 0.066 0.000 1.004 74 T CA -0.816 61.292 62.100 0.013 0.000 1.043 74 T CB 1.166 70.033 68.868 -0.002 0.000 1.013 74 T HN 0.148 nan 8.240 nan 0.000 0.518 75 N N 0.525 119.236 118.700 0.018 0.000 2.309 75 N HA -0.099 4.642 4.740 0.002 0.000 0.182 75 N C 1.991 177.703 175.510 0.336 0.000 1.018 75 N CA 0.584 53.712 53.050 0.131 0.000 0.876 75 N CB -0.270 38.254 38.487 0.062 0.000 0.972 75 N HN 0.662 nan 8.380 nan 0.000 0.434 76 R N 1.647 122.299 120.500 0.253 0.000 2.103 76 R HA -0.141 4.200 4.340 0.002 0.000 0.242 76 R C 1.501 178.140 176.300 0.565 0.000 1.142 76 R CA 1.546 57.960 56.100 0.523 0.000 0.960 76 R CB 0.048 30.572 30.300 0.373 0.000 0.858 76 R HN 0.285 nan 8.270 nan 0.000 0.439 77 E N -0.130 120.303 120.200 0.388 0.000 2.112 77 E HA -0.112 4.239 4.350 0.002 0.000 0.190 77 E C 1.932 178.765 176.600 0.388 0.000 0.979 77 E CA 0.935 57.554 56.400 0.365 0.000 0.814 77 E CB 0.151 29.966 29.700 0.192 0.000 0.762 77 E HN 0.314 nan 8.360 nan 0.000 0.460 78 K N 0.125 120.744 120.400 0.366 0.000 2.147 78 K HA -0.155 4.166 4.320 0.002 0.000 0.205 78 K C 1.873 178.759 176.600 0.477 0.000 1.049 78 K CA 0.958 57.523 56.287 0.464 0.000 0.936 78 K CB -0.125 32.628 32.500 0.422 0.000 0.722 78 K HN 0.101 nan 8.250 nan 0.000 0.446 79 F N 0.355 120.449 119.950 0.240 0.000 2.163 79 F HA -0.143 4.389 4.527 0.008 0.000 0.297 79 F C 1.812 177.692 175.800 0.133 0.000 1.094 79 F CA 1.142 59.188 58.000 0.076 0.000 1.290 79 F CB -0.264 38.754 39.000 0.030 0.000 1.017 79 F HN -0.071 nan 8.300 nan 0.000 0.483 80 Y N -0.214 120.208 120.300 0.204 0.000 2.128 80 Y HA -0.245 4.303 4.550 -0.002 0.000 0.284 80 Y C 2.294 178.230 175.900 0.059 0.000 1.154 80 Y CA 1.916 60.075 58.100 0.097 0.000 1.149 80 Y CB -0.839 37.723 38.460 0.170 0.000 0.976 80 Y HN 0.196 nan 8.280 nan 0.000 0.505 81 L N -1.109 120.301 121.223 0.312 0.000 2.023 81 L HA -0.193 4.149 4.340 0.002 0.000 0.205 81 L C 2.204 179.184 176.870 0.182 0.000 1.073 81 L CA 1.662 56.658 54.840 0.260 0.000 0.745 81 L CB -1.302 40.955 42.059 0.331 0.000 0.900 81 L HN 0.321 nan 8.230 nan 0.000 0.435 82 Y N 0.599 120.871 120.300 -0.048 0.000 2.102 82 Y HA -0.376 4.176 4.550 0.003 0.000 0.280 82 Y C 2.333 178.072 175.900 -0.269 0.000 1.178 82 Y CA 2.319 60.146 58.100 -0.456 0.000 1.146 82 Y CB -0.187 37.677 38.460 -0.994 0.000 0.968 82 Y HN 0.399 nan 8.280 nan 0.000 0.504 83 N N 0.215 118.912 118.700 -0.005 0.000 2.216 83 N HA -0.168 4.573 4.740 0.002 0.000 0.183 83 N C 1.809 177.258 175.510 -0.101 0.000 1.017 83 N CA 1.494 54.501 53.050 -0.072 0.000 0.861 83 N CB -0.447 37.923 38.487 -0.195 0.000 0.986 83 N HN 0.603 nan 8.380 nan 0.000 0.428 84 E N 0.825 121.007 120.200 -0.031 0.000 2.072 84 E HA -0.041 4.310 4.350 0.002 0.000 0.191 84 E C 1.813 178.388 176.600 -0.042 0.000 0.985 84 E CA 0.471 56.866 56.400 -0.009 0.000 0.801 84 E CB 0.028 29.764 29.700 0.060 0.000 0.750 84 E HN 0.242 nan 8.360 nan 0.000 0.452 85 L N 1.107 122.313 121.223 -0.029 0.000 2.191 85 L HA -0.146 4.196 4.340 0.002 0.000 0.212 85 L C 2.750 179.565 176.870 -0.091 0.000 1.103 85 L CA 1.287 56.131 54.840 0.007 0.000 0.769 85 L CB -0.545 41.570 42.059 0.093 0.000 0.908 85 L HN 0.265 nan 8.230 nan 0.000 0.438 86 S N 0.008 115.503 115.700 -0.342 0.000 2.402 86 S HA -0.142 4.329 4.470 0.002 0.000 0.229 86 S C 1.884 176.137 174.600 -0.578 0.000 1.021 86 S CA 0.769 58.454 58.200 -0.858 0.000 0.974 86 S CB -0.511 61.958 63.200 -1.219 0.000 0.800 86 S HN 0.405 nan 8.310 nan 0.000 0.484 87 L N 1.663 122.702 121.223 -0.308 0.000 2.217 87 L HA -0.015 4.327 4.340 0.002 0.000 0.211 87 L C 2.955 179.769 176.870 -0.092 0.000 1.107 87 L CA 1.497 56.232 54.840 -0.175 0.000 0.783 87 L CB -0.766 41.226 42.059 -0.111 0.000 0.919 87 L HN 0.656 nan 8.230 nan 0.000 0.442 88 T N -6.228 108.285 114.554 -0.069 0.000 3.018 88 T HA -0.010 4.342 4.350 0.002 0.000 0.246 88 T C 1.121 175.821 174.700 0.001 0.000 1.026 88 T CA 0.099 62.189 62.100 -0.017 0.000 1.081 88 T CB -0.193 68.680 68.868 0.008 0.000 0.970 88 T HN 0.069 nan 8.240 nan 0.000 0.475 89 T N 2.656 117.228 114.554 0.030 0.000 2.937 89 T HA 0.014 4.365 4.350 0.002 0.000 0.316 89 T C 1.232 175.934 174.700 0.003 0.000 1.079 89 T CA 0.446 62.608 62.100 0.104 0.000 1.131 89 T CB 0.711 69.779 68.868 0.334 0.000 1.000 89 T HN 0.668 nan 8.240 nan 0.000 0.549 90 E N 2.585 122.706 120.200 -0.131 0.000 2.442 90 E HA 0.014 4.365 4.350 0.002 0.000 0.195 90 E C -0.493 175.978 176.600 -0.215 0.000 1.030 90 E CA 0.297 56.548 56.400 -0.248 0.000 0.869 90 E CB 0.011 29.459 29.700 -0.419 0.000 0.857 90 E HN 0.745 nan 8.360 nan 0.000 0.505 91 Y N -0.051 120.361 120.300 0.186 0.000 2.326 91 Y HA 0.225 4.777 4.550 0.002 0.000 0.337 91 Y C 0.014 176.047 175.900 0.223 0.000 1.023 91 Y CA -0.681 57.556 58.100 0.229 0.000 1.143 91 Y CB 0.759 39.430 38.460 0.352 0.000 1.183 91 Y HN 0.041 nan 8.280 nan 0.000 0.485 92 Y N 0.804 121.182 120.300 0.130 0.000 2.736 92 Y HA -0.574 3.977 4.550 0.002 0.000 0.480 92 Y C 1.339 177.115 175.900 -0.206 0.000 1.192 92 Y CA 1.784 59.827 58.100 -0.096 0.000 2.762 92 Y CB -1.525 36.808 38.460 -0.212 0.000 1.005 92 Y HN 0.654 nan 8.280 nan 0.000 0.560 93 Y N 0.498 120.704 120.300 -0.156 0.000 2.256 93 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 93 Y C -0.594 175.223 175.900 -0.139 0.000 1.155 93 Y CA 1.900 59.878 58.100 -0.202 0.000 1.203 93 Y CB -1.598 36.731 38.460 -0.219 0.000 0.980 93 Y HN 0.275 nan 8.280 nan 0.000 0.530 94 P HA -0.119 nan 4.420 nan 0.000 0.226 94 P C 0.851 178.110 177.300 -0.068 0.000 1.153 94 P CA 1.365 64.461 63.100 -0.007 0.000 0.777 94 P CB 0.040 31.723 31.700 -0.027 0.000 0.794 95 L N -0.920 120.216 121.223 -0.144 0.000 2.653 95 L HA 0.081 4.423 4.340 0.002 0.000 0.231 95 L C 1.998 178.738 176.870 -0.217 0.000 1.153 95 L CA 0.104 54.846 54.840 -0.163 0.000 0.933 95 L CB -0.265 41.645 42.059 -0.249 0.000 1.175 95 L HN -0.075 nan 8.230 nan 0.000 0.473 96 Q N 0.036 119.694 119.800 -0.237 0.000 2.119 96 Q HA -0.119 4.223 4.340 0.002 0.000 0.201 96 Q C 1.621 177.531 176.000 -0.149 0.000 0.972 96 Q CA 1.181 56.820 55.803 -0.273 0.000 0.847 96 Q CB -0.107 28.465 28.738 -0.275 0.000 0.903 96 Q HN 0.509 nan 8.270 nan 0.000 0.433 97 N N 0.947 119.600 118.700 -0.080 0.000 2.120 97 N HA -0.103 4.639 4.740 0.002 0.000 0.188 97 N C 1.673 177.194 175.510 0.018 0.000 1.024 97 N CA 1.401 54.435 53.050 -0.026 0.000 0.852 97 N CB -0.336 38.155 38.487 0.006 0.000 1.003 97 N HN 0.238 nan 8.380 nan 0.000 0.424 98 A N 1.124 123.970 122.820 0.045 0.000 1.902 98 A HA -0.062 4.260 4.320 0.002 0.000 0.217 98 A C 2.342 179.994 177.584 0.113 0.000 1.181 98 A CA 0.921 53.014 52.037 0.094 0.000 0.623 98 A CB -0.692 18.423 19.000 0.191 0.000 0.818 98 A HN 0.212 nan 8.150 nan 0.000 0.443 99 I N -0.322 120.327 120.570 0.132 0.000 2.179 99 I HA -0.233 3.938 4.170 0.002 0.000 0.242 99 I C 2.239 178.447 176.117 0.151 0.000 1.088 99 I CA 0.900 62.301 61.300 0.169 0.000 1.357 99 I CB -0.201 37.749 38.000 -0.082 0.000 1.051 99 I HN 0.245 nan 8.210 nan 0.000 0.409 100 I N 0.604 121.198 120.570 0.039 0.000 2.252 100 I HA -0.268 3.903 4.170 0.002 0.000 0.245 100 I C 2.522 178.685 176.117 0.078 0.000 1.102 100 I CA 1.538 62.859 61.300 0.034 0.000 1.385 100 I CB -1.025 36.956 38.000 -0.030 0.000 1.064 100 I HN 0.367 nan 8.210 nan 0.000 0.414 101 E N 0.228 120.465 120.200 0.063 0.000 2.051 101 E HA -0.291 4.060 4.350 0.002 0.000 0.192 101 E C 2.345 178.965 176.600 0.032 0.000 0.991 101 E CA 1.320 57.756 56.400 0.060 0.000 0.799 101 E CB -0.238 29.508 29.700 0.076 0.000 0.748 101 E HN 0.371 nan 8.360 nan 0.000 0.449 102 F N -0.108 119.702 119.950 -0.232 0.000 2.134 102 F HA -0.234 4.294 4.527 0.002 0.000 0.299 102 F C 2.099 177.851 175.800 -0.080 0.000 1.097 102 F CA 1.459 59.187 58.000 -0.453 0.000 1.264 102 F CB -0.260 38.191 39.000 -0.915 0.000 1.001 102 F HN 0.099 nan 8.300 nan 0.000 0.479 103 Y N 1.079 121.368 120.300 -0.019 0.000 2.242 103 Y HA -0.163 4.389 4.550 0.003 0.000 0.291 103 Y C 2.410 178.309 175.900 -0.002 0.000 1.137 103 Y CA 1.785 59.876 58.100 -0.014 0.000 1.181 103 Y CB -0.778 37.698 38.460 0.028 0.000 0.989 103 Y HN 0.119 nan 8.280 nan 0.000 0.527 104 T N -2.327 112.336 114.554 0.181 0.000 3.500 104 T HA 0.161 4.512 4.350 0.002 0.000 0.244 104 T C 0.620 175.412 174.700 0.154 0.000 0.962 104 T CA 0.618 62.794 62.100 0.127 0.000 0.932 104 T CB -0.270 68.617 68.868 0.032 0.000 1.096 104 T HN 0.517 nan 8.240 nan 0.000 0.617 105 E N -0.648 119.592 120.200 0.066 0.000 3.590 105 E HA 0.150 4.502 4.350 0.002 0.000 0.223 105 E C -0.230 176.102 176.600 -0.447 0.000 1.195 105 E CA -0.112 56.171 56.400 -0.196 0.000 1.670 105 E CB 0.408 29.920 29.700 -0.313 0.000 1.578 105 E HN 0.525 nan 8.360 nan 0.000 0.763 106 Y N 1.207 121.200 120.300 -0.513 0.000 2.718 106 Y HA 0.090 4.641 4.550 0.002 0.000 0.322 106 Y C 0.983 176.610 175.900 -0.455 0.000 1.122 106 Y CA -0.368 57.403 58.100 -0.548 0.000 1.348 106 Y CB -0.551 37.434 38.460 -0.791 0.000 1.174 106 Y HN 0.283 nan 8.280 nan 0.000 0.523 107 Y N -1.272 118.830 120.300 -0.329 0.000 2.395 107 Y HA 0.057 4.609 4.550 0.003 0.000 0.293 107 Y C 1.637 177.429 175.900 -0.180 0.000 1.123 107 Y CA 0.106 58.007 58.100 -0.332 0.000 1.227 107 Y CB -0.439 37.900 38.460 -0.203 0.000 1.012 107 Y HN -0.098 nan 8.280 nan 0.000 0.552 108 K N 0.588 120.637 120.400 -0.585 0.000 2.001 108 K HA -0.017 4.304 4.320 0.002 0.000 0.208 108 K C 0.558 177.033 176.600 -0.208 0.000 1.048 108 K CA 1.403 57.447 56.287 -0.405 0.000 0.932 108 K CB -0.679 31.525 32.500 -0.492 0.000 0.715 108 K HN 0.154 nan 8.250 nan 0.000 0.437 109 T N 3.482 117.922 114.554 -0.190 0.000 2.833 109 T HA 0.007 4.359 4.350 0.002 0.000 0.254 109 T C 0.557 175.224 174.700 -0.055 0.000 0.972 109 T CA 0.023 62.072 62.100 -0.084 0.000 1.246 109 T CB -0.179 68.684 68.868 -0.009 0.000 0.949 109 T HN 0.131 nan 8.240 nan 0.000 0.567 110 N N 1.603 120.278 118.700 -0.042 0.000 2.573 110 N HA -0.048 4.694 4.740 0.002 0.000 0.187 110 N C 1.807 177.318 175.510 0.001 0.000 1.107 110 N CA 0.328 53.367 53.050 -0.019 0.000 0.918 110 N CB -0.003 38.479 38.487 -0.009 0.000 0.966 110 N HN 0.441 nan 8.380 nan 0.000 0.448 111 S N 0.516 116.220 115.700 0.007 0.000 2.402 111 S HA -0.018 4.453 4.470 0.002 0.000 0.229 111 S C 1.907 176.527 174.600 0.032 0.000 1.021 111 S CA 0.742 58.956 58.200 0.023 0.000 0.974 111 S CB 0.012 63.230 63.200 0.029 0.000 0.800 111 S HN 0.588 nan 8.310 nan 0.000 0.484 112 I N -1.147 119.443 120.570 0.033 0.000 3.790 112 I HA 0.276 4.448 4.170 0.002 0.000 0.305 112 I C 1.886 178.024 176.117 0.035 0.000 1.253 112 I CA 0.389 61.721 61.300 0.054 0.000 1.355 112 I CB -0.376 37.679 38.000 0.092 0.000 1.137 112 I HN 0.029 nan 8.210 nan 0.000 0.435 113 N N 2.541 121.228 118.700 -0.021 0.000 2.037 113 N HA -0.287 4.455 4.740 0.002 0.000 0.196 113 N C 1.987 177.511 175.510 0.023 0.000 1.034 113 N CA 3.083 56.097 53.050 -0.060 0.000 0.861 113 N CB -0.294 38.152 38.487 -0.069 0.000 1.039 113 N HN 0.575 nan 8.380 nan 0.000 0.427 114 E N -0.095 120.126 120.200 0.035 0.000 2.118 114 E HA -0.167 4.184 4.350 0.002 0.000 0.195 114 E C 2.162 178.799 176.600 0.063 0.000 0.992 114 E CA 2.246 58.678 56.400 0.052 0.000 0.804 114 E CB -1.427 28.297 29.700 0.040 0.000 0.741 114 E HN 0.770 nan 8.360 nan 0.000 0.458 115 K N -0.051 120.385 120.400 0.060 0.000 2.217 115 K HA 0.228 4.549 4.320 0.002 0.000 0.202 115 K C 2.167 178.816 176.600 0.083 0.000 1.051 115 K CA 1.373 57.697 56.287 0.063 0.000 0.952 115 K CB -0.358 32.175 32.500 0.055 0.000 0.736 115 K HN 0.522 nan 8.250 nan 0.000 0.453 116 M N 0.349 120.015 119.600 0.112 0.000 2.514 116 M HA 0.037 4.519 4.480 0.002 0.000 0.258 116 M C 1.494 177.912 176.300 0.197 0.000 1.119 116 M CA 0.868 56.269 55.300 0.168 0.000 1.111 116 M CB -0.066 32.674 32.600 0.233 0.000 1.390 116 M HN 0.495 nan 8.290 nan 0.000 0.475 117 N N 0.698 119.499 118.700 0.169 0.000 2.142 117 N HA -0.118 4.623 4.740 0.002 0.000 0.186 117 N C 1.487 177.069 175.510 0.120 0.000 1.023 117 N CA 0.917 54.061 53.050 0.157 0.000 0.852 117 N CB 0.046 38.612 38.487 0.131 0.000 0.998 117 N HN 0.280 nan 8.380 nan 0.000 0.424 118 K N 0.841 121.298 120.400 0.094 0.000 2.147 118 K HA -0.051 4.271 4.320 0.002 0.000 0.205 118 K C 1.877 178.521 176.600 0.074 0.000 1.049 118 K CA 0.727 57.058 56.287 0.074 0.000 0.936 118 K CB -0.094 32.439 32.500 0.056 0.000 0.722 118 K HN 0.232 nan 8.250 nan 0.000 0.446 119 L N 0.468 121.740 121.223 0.081 0.000 2.109 119 L HA -0.172 4.169 4.340 0.002 0.000 0.207 119 L C 2.491 179.414 176.870 0.087 0.000 1.086 119 L CA 1.036 55.915 54.840 0.064 0.000 0.760 119 L CB -0.155 41.952 42.059 0.081 0.000 0.910 119 L HN 0.143 nan 8.230 nan 0.000 0.437 120 Q N -0.169 119.711 119.800 0.134 0.000 2.311 120 Q HA -0.085 4.257 4.340 0.002 0.000 0.203 120 Q C 1.910 178.074 176.000 0.273 0.000 0.954 120 Q CA 0.902 56.829 55.803 0.207 0.000 0.885 120 Q CB 0.118 28.951 28.738 0.158 0.000 0.963 120 Q HN 0.376 nan 8.270 nan 0.000 0.471 121 N N -0.042 118.759 118.700 0.167 0.000 2.188 121 N HA -0.115 4.627 4.740 0.002 0.000 0.184 121 N C 1.204 176.788 175.510 0.122 0.000 1.018 121 N CA 1.014 54.140 53.050 0.127 0.000 0.858 121 N CB 0.011 38.546 38.487 0.081 0.000 0.989 121 N HN 0.260 nan 8.380 nan 0.000 0.426 122 K N 0.306 120.779 120.400 0.122 0.000 2.025 122 K HA -0.146 4.175 4.320 0.002 0.000 0.207 122 K C 2.082 178.793 176.600 0.186 0.000 1.049 122 K CA 0.984 57.342 56.287 0.118 0.000 0.933 122 K CB -0.385 32.161 32.500 0.076 0.000 0.714 122 K HN 0.255 nan 8.250 nan 0.000 0.438 123 Y N 1.433 121.763 120.300 0.049 0.000 2.193 123 Y HA -0.213 4.340 4.550 0.004 0.000 0.285 123 Y C 1.706 177.736 175.900 0.218 0.000 1.166 123 Y CA 1.408 59.570 58.100 0.103 0.000 1.181 123 Y CB -0.186 38.264 38.460 -0.017 0.000 0.976 123 Y HN -0.035 nan 8.280 nan 0.000 0.520 124 I N 0.151 120.751 120.570 0.051 0.000 2.584 124 I HA -0.160 4.012 4.170 0.002 0.000 0.255 124 I C 1.792 177.991 176.117 0.136 0.000 1.145 124 I CA 1.494 62.797 61.300 0.006 0.000 1.462 124 I CB -0.322 37.716 38.000 0.064 0.000 1.102 124 I HN 0.197 nan 8.210 nan 0.000 0.433 125 D N 0.875 121.349 120.400 0.124 0.000 2.264 125 D HA -0.106 4.535 4.640 0.002 0.000 0.208 125 D C 2.205 178.598 176.300 0.155 0.000 0.966 125 D CA 0.974 55.052 54.000 0.130 0.000 0.864 125 D CB 0.228 41.064 40.800 0.061 0.000 0.933 125 D HN 0.305 nan 8.370 nan 0.000 0.499 126 A N -0.444 122.426 122.820 0.083 0.000 1.902 126 A HA -0.199 4.123 4.320 0.002 0.000 0.217 126 A C 1.762 179.217 177.584 -0.215 0.000 1.181 126 A CA 1.185 53.197 52.037 -0.043 0.000 0.623 126 A CB -1.057 17.811 19.000 -0.220 0.000 0.818 126 A HN 0.388 nan 8.150 nan 0.000 0.443 127 Y N -1.250 118.922 120.300 -0.213 0.000 2.242 127 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 127 Y C 2.526 178.420 175.900 -0.009 0.000 1.137 127 Y CA 1.517 59.471 58.100 -0.243 0.000 1.181 127 Y CB -0.521 37.867 38.460 -0.119 0.000 0.989 127 Y HN 0.504 nan 8.280 nan 0.000 0.527 128 H N -0.162 119.036 119.070 0.213 0.000 2.289 128 H HA -0.178 4.382 4.556 0.006 0.000 0.296 128 H C 2.243 177.685 175.328 0.189 0.000 1.091 128 H CA 2.258 58.441 56.048 0.226 0.000 1.274 128 H CB -0.258 29.600 29.762 0.159 0.000 1.364 128 H HN 0.192 nan 8.280 nan 0.000 0.490 129 V N 1.415 121.502 119.914 0.287 0.000 2.255 129 V HA -0.286 3.836 4.120 0.002 0.000 0.247 129 V C 2.944 179.131 176.094 0.156 0.000 1.051 129 V CA 1.990 64.416 62.300 0.210 0.000 1.018 129 V CB -0.650 31.286 31.823 0.188 0.000 0.641 129 V HN 0.348 nan 8.190 nan 0.000 0.445 130 I N -0.958 119.667 120.570 0.092 0.000 2.118 130 I HA -0.297 3.874 4.170 0.002 0.000 0.241 130 I C 2.320 178.561 176.117 0.208 0.000 1.070 130 I CA 1.992 63.334 61.300 0.071 0.000 1.327 130 I CB -0.426 37.493 38.000 -0.135 0.000 1.034 130 I HN 0.226 nan 8.210 nan 0.000 0.405 131 F N 0.718 120.818 119.950 0.251 0.000 2.234 131 F HA -0.102 4.424 4.527 -0.002 0.000 0.296 131 F C 2.491 178.458 175.800 0.278 0.000 1.089 131 F CA 1.135 59.293 58.000 0.264 0.000 1.343 131 F CB -0.701 38.277 39.000 -0.037 0.000 1.040 131 F HN -0.047 nan 8.300 nan 0.000 0.498 132 K N 0.436 120.992 120.400 0.259 0.000 2.002 132 K HA -0.182 4.140 4.320 0.002 0.000 0.209 132 K C 2.001 178.698 176.600 0.161 0.000 1.048 132 K CA 1.639 58.012 56.287 0.145 0.000 0.930 132 K CB -0.076 32.460 32.500 0.059 0.000 0.714 132 K HN 0.021 nan 8.250 nan 0.000 0.438 133 E N -0.039 120.251 120.200 0.149 0.000 2.118 133 E HA -0.143 4.208 4.350 0.002 0.000 0.195 133 E C 2.050 178.662 176.600 0.020 0.000 0.992 133 E CA 1.336 57.785 56.400 0.081 0.000 0.804 133 E CB -0.507 29.237 29.700 0.072 0.000 0.741 133 E HN 0.591 nan 8.360 nan 0.000 0.458 134 G N 1.597 110.435 108.800 0.063 0.000 2.450 134 G HA2 -0.286 3.675 3.960 0.002 0.000 0.220 134 G HA3 -0.286 3.675 3.960 0.002 0.000 0.220 134 G C 1.577 176.249 174.900 -0.381 0.000 1.130 134 G CA 0.721 45.603 45.100 -0.364 0.000 0.760 134 G HN 0.179 nan 8.290 nan 0.000 0.557 135 N N 0.485 119.222 118.700 0.062 0.000 2.058 135 N HA -0.021 4.721 4.740 0.002 0.000 0.191 135 N C 2.339 177.842 175.510 -0.012 0.000 1.037 135 N CA 0.726 53.822 53.050 0.076 0.000 0.848 135 N CB -0.473 38.107 38.487 0.155 0.000 1.021 135 N HN 0.293 nan 8.380 nan 0.000 0.422 136 L N 0.368 121.590 121.223 -0.001 0.000 2.042 136 L HA -0.161 4.181 4.340 0.002 0.000 0.210 136 L C 0.781 177.619 176.870 -0.053 0.000 1.076 136 L CA 1.204 56.035 54.840 -0.015 0.000 0.749 136 L CB -0.379 41.682 42.059 0.003 0.000 0.893 136 L HN 0.153 nan 8.230 nan 0.000 0.432 137 N N -0.243 118.398 118.700 -0.099 0.000 2.362 137 N HA 0.126 4.868 4.740 0.002 0.000 0.204 137 N C 0.896 176.306 175.510 -0.168 0.000 1.166 137 N CA 0.665 53.640 53.050 -0.125 0.000 0.831 137 N CB 0.548 38.952 38.487 -0.138 0.000 1.008 137 N HN 0.331 nan 8.380 nan 0.000 0.472 138 G N 0.619 109.321 108.800 -0.164 0.000 2.198 138 G HA2 -0.333 3.628 3.960 0.002 0.000 0.260 138 G HA3 -0.333 3.628 3.960 0.002 0.000 0.260 138 G C 0.658 175.431 174.900 -0.212 0.000 1.025 138 G CA 0.349 45.362 45.100 -0.144 0.000 0.769 138 G HN 0.495 nan 8.290 nan 0.000 0.507 139 E N -1.841 118.095 120.200 -0.440 0.000 2.442 139 E HA 0.278 4.629 4.350 0.002 0.000 0.195 139 E C 0.731 177.147 176.600 -0.307 0.000 1.030 139 E CA 0.828 56.896 56.400 -0.553 0.000 0.869 139 E CB 0.176 29.254 29.700 -1.037 0.000 0.857 139 E HN 0.901 nan 8.360 nan 0.000 0.505 140 W N -1.582 119.721 121.300 0.004 0.000 3.073 140 W HA 0.353 5.010 4.660 -0.005 0.000 0.347 140 W C -1.732 174.769 176.519 -0.030 0.000 1.059 140 W CA -1.084 56.248 57.345 -0.021 0.000 1.075 140 W CB 0.074 29.515 29.460 -0.031 0.000 1.467 140 W HN -0.389 nan 8.180 nan 0.000 0.555 141 S N 2.241 118.105 115.700 0.272 0.000 2.596 141 S HA 0.728 5.200 4.470 0.002 0.000 0.318 141 S C -1.128 173.507 174.600 0.058 0.000 1.097 141 S CA -0.637 57.650 58.200 0.146 0.000 1.080 141 S CB 0.938 64.175 63.200 0.060 0.000 0.991 141 S HN 0.386 nan 8.310 nan 0.000 0.471 142 I N 3.564 124.161 120.570 0.045 0.000 2.439 142 I HA 0.341 4.512 4.170 0.002 0.000 0.283 142 I C 0.279 176.362 176.117 -0.056 0.000 1.023 142 I CA -0.707 60.540 61.300 -0.088 0.000 1.100 142 I CB 1.382 39.257 38.000 -0.209 0.000 1.238 142 I HN 0.515 nan 8.210 nan 0.000 0.445 143 N N 2.780 121.439 118.700 -0.068 0.000 2.376 143 N HA -0.055 4.686 4.740 0.002 0.000 0.177 143 N C 0.148 175.632 175.510 -0.044 0.000 1.024 143 N CA 0.824 53.849 53.050 -0.042 0.000 0.893 143 N CB 0.563 39.027 38.487 -0.038 0.000 0.980 143 N HN 0.542 nan 8.380 nan 0.000 0.439 144 D N 0.497 120.852 120.400 -0.075 0.000 2.404 144 D HA 0.187 4.828 4.640 0.002 0.000 0.267 144 D C 0.916 177.157 176.300 -0.100 0.000 1.194 144 D CA -0.332 53.631 54.000 -0.061 0.000 0.910 144 D CB 0.963 41.731 40.800 -0.052 0.000 1.090 144 D HN -0.305 nan 8.370 nan 0.000 0.511 145 V N 3.098 122.957 119.914 -0.093 0.000 2.358 145 V HA -0.203 3.918 4.120 0.002 0.000 0.246 145 V C 2.076 178.147 176.094 -0.037 0.000 1.047 145 V CA 1.219 63.437 62.300 -0.137 0.000 1.035 145 V CB -0.326 31.367 31.823 -0.216 0.000 0.658 145 V HN 0.495 nan 8.190 nan 0.000 0.452 146 N N 0.708 119.447 118.700 0.066 0.000 2.104 146 N HA -0.155 4.586 4.740 0.002 0.000 0.190 146 N C 1.841 177.400 175.510 0.081 0.000 1.024 146 N CA 1.781 54.931 53.050 0.167 0.000 0.853 146 N CB -0.471 38.109 38.487 0.155 0.000 1.008 146 N HN 0.517 nan 8.380 nan 0.000 0.424 147 A N 0.473 123.302 122.820 0.015 0.000 1.897 147 A HA -0.015 4.307 4.320 0.002 0.000 0.215 147 A C 2.497 180.060 177.584 -0.035 0.000 1.181 147 A CA 1.078 53.110 52.037 -0.010 0.000 0.620 147 A CB -0.659 18.322 19.000 -0.031 0.000 0.821 147 A HN 0.092 nan 8.150 nan 0.000 0.443 148 V N 0.397 120.244 119.914 -0.111 0.000 2.343 148 V HA -0.224 3.898 4.120 0.002 0.000 0.247 148 V C 2.761 178.807 176.094 -0.080 0.000 1.051 148 V CA 2.305 64.487 62.300 -0.197 0.000 1.036 148 V CB -0.949 30.535 31.823 -0.564 0.000 0.654 148 V HN 0.560 nan 8.190 nan 0.000 0.451 149 S N -0.270 115.456 115.700 0.044 0.000 2.370 149 S HA -0.236 4.236 4.470 0.002 0.000 0.226 149 S C 1.968 176.558 174.600 -0.017 0.000 1.033 149 S CA 1.578 59.912 58.200 0.224 0.000 1.011 149 S CB -0.296 63.100 63.200 0.327 0.000 0.852 149 S HN 0.599 nan 8.310 nan 0.000 0.457 150 K N 0.765 121.165 120.400 -0.001 0.000 2.057 150 K HA 0.052 4.374 4.320 0.002 0.000 0.206 150 K C 2.046 178.603 176.600 -0.073 0.000 1.050 150 K CA 1.142 57.408 56.287 -0.034 0.000 0.935 150 K CB -0.355 32.155 32.500 0.016 0.000 0.715 150 K HN 0.316 nan 8.250 nan 0.000 0.439 151 I N 1.059 121.609 120.570 -0.033 0.000 2.226 151 I HA -0.288 3.884 4.170 0.002 0.000 0.245 151 I C 2.512 178.559 176.117 -0.116 0.000 1.100 151 I CA 1.171 62.469 61.300 -0.004 0.000 1.374 151 I CB -0.339 37.733 38.000 0.120 0.000 1.057 151 I HN 0.151 nan 8.210 nan 0.000 0.413 152 A N 0.678 123.355 122.820 -0.239 0.000 1.873 152 A HA -0.134 4.188 4.320 0.002 0.000 0.215 152 A C 2.565 179.748 177.584 -0.669 0.000 1.186 152 A CA 1.757 53.500 52.037 -0.491 0.000 0.616 152 A CB -0.976 17.854 19.000 -0.285 0.000 0.823 152 A HN 0.406 nan 8.150 nan 0.000 0.442 153 A N 0.451 122.724 122.820 -0.911 0.000 1.873 153 A HA -0.253 4.069 4.320 0.002 0.000 0.218 153 A C 1.938 179.365 177.584 -0.261 0.000 1.193 153 A CA 2.039 53.591 52.037 -0.808 0.000 0.629 153 A CB -0.710 17.826 19.000 -0.772 0.000 0.826 153 A HN 0.558 nan 8.150 nan 0.000 0.447 154 N N -0.019 118.595 118.700 -0.143 0.000 2.270 154 N HA -0.004 4.737 4.740 0.002 0.000 0.181 154 N C 1.829 177.300 175.510 -0.065 0.000 1.016 154 N CA 1.340 54.387 53.050 -0.005 0.000 0.870 154 N CB -0.522 37.973 38.487 0.013 0.000 0.979 154 N HN 0.486 nan 8.380 nan 0.000 0.431 155 A N 0.668 123.400 122.820 -0.147 0.000 1.898 155 A HA -0.035 4.286 4.320 0.002 0.000 0.216 155 A C 2.459 179.789 177.584 -0.425 0.000 1.181 155 A CA 1.047 52.945 52.037 -0.232 0.000 0.620 155 A CB -0.633 18.262 19.000 -0.175 0.000 0.819 155 A HN 0.083 nan 8.150 nan 0.000 0.442 156 V N 0.976 120.650 119.914 -0.400 0.000 2.358 156 V HA -0.215 3.907 4.120 0.002 0.000 0.246 156 V C 2.486 178.486 176.094 -0.158 0.000 1.047 156 V CA 2.044 64.130 62.300 -0.356 0.000 1.035 156 V CB -0.941 30.790 31.823 -0.155 0.000 0.658 156 V HN 0.651 nan 8.190 nan 0.000 0.452 157 N N 1.062 119.766 118.700 0.006 0.000 2.149 157 N HA -0.140 4.602 4.740 0.002 0.000 0.188 157 N C 1.880 177.325 175.510 -0.109 0.000 1.019 157 N CA 1.793 54.898 53.050 0.091 0.000 0.857 157 N CB -0.446 38.142 38.487 0.168 0.000 0.997 157 N HN 0.475 nan 8.380 nan 0.000 0.426 158 G N 0.671 109.410 108.800 -0.102 0.000 2.408 158 G HA2 -0.131 3.831 3.960 0.002 0.000 0.217 158 G HA3 -0.131 3.831 3.960 0.002 0.000 0.217 158 G C 1.775 176.659 174.900 -0.026 0.000 1.150 158 G CA 0.485 45.569 45.100 -0.028 0.000 0.776 158 G HN 0.357 nan 8.290 nan 0.000 0.542 159 I N 0.444 120.928 120.570 -0.145 0.000 2.315 159 I HA -0.143 4.028 4.170 0.002 0.000 0.248 159 I C 2.712 178.717 176.117 -0.187 0.000 1.117 159 I CA 0.397 61.600 61.300 -0.161 0.000 1.404 159 I CB -0.155 37.680 38.000 -0.276 0.000 1.071 159 I HN 0.030 nan 8.210 nan 0.000 0.419 160 V N 0.304 120.078 119.914 -0.233 0.000 2.270 160 V HA -0.255 3.867 4.120 0.002 0.000 0.245 160 V C 2.456 178.248 176.094 -0.504 0.000 1.043 160 V CA 2.503 64.626 62.300 -0.294 0.000 1.014 160 V CB -0.997 30.694 31.823 -0.219 0.000 0.645 160 V HN 0.430 nan 8.190 nan 0.000 0.447 161 T N 0.013 114.262 114.554 -0.509 0.000 2.904 161 T HA -0.049 4.303 4.350 0.002 0.000 0.267 161 T C 1.279 175.585 174.700 -0.657 0.000 1.059 161 T CA 1.335 63.018 62.100 -0.695 0.000 1.137 161 T CB -0.301 68.138 68.868 -0.715 0.000 0.879 161 T HN 0.366 nan 8.240 nan 0.000 0.467 162 F N 1.705 121.535 119.950 -0.200 0.000 2.660 162 F HA 0.241 4.769 4.527 0.002 0.000 0.302 162 F C 1.719 177.454 175.800 -0.108 0.000 1.103 162 F CA -0.230 57.702 58.000 -0.114 0.000 1.340 162 F CB -0.332 38.619 39.000 -0.081 0.000 1.048 162 F HN 0.138 nan 8.300 nan 0.000 0.551 163 T N -6.200 108.320 114.554 -0.057 0.000 3.337 163 T HA 0.136 4.487 4.350 0.002 0.000 0.299 163 T C 0.998 175.678 174.700 -0.034 0.000 0.998 163 T CA -0.100 61.983 62.100 -0.029 0.000 0.948 163 T CB -1.012 67.831 68.868 -0.042 0.000 1.170 163 T HN 0.275 nan 8.240 nan 0.000 0.508 164 H N 1.247 120.320 119.070 0.006 0.000 2.541 164 H HA 0.013 4.570 4.556 0.003 0.000 0.289 164 H C 1.097 176.426 175.328 0.002 0.000 1.054 164 H CA 1.042 57.085 56.048 -0.009 0.000 1.250 164 H CB 0.196 29.949 29.762 -0.016 0.000 1.369 164 H HN 0.404 nan 8.280 nan 0.000 0.578 165 E N 0.447 120.719 120.200 0.121 0.000 2.368 165 E HA 0.092 4.444 4.350 0.002 0.000 0.188 165 E C -0.246 176.385 176.600 0.051 0.000 1.061 165 E CA 0.084 56.531 56.400 0.078 0.000 0.933 165 E CB 0.351 30.092 29.700 0.068 0.000 1.091 165 E HN 0.495 nan 8.360 nan 0.000 0.458 166 Q N -0.049 119.780 119.800 0.048 0.000 2.456 166 Q HA 0.257 4.599 4.340 0.002 0.000 0.283 166 Q C -0.551 175.465 176.000 0.027 0.000 1.084 166 Q CA -1.141 54.680 55.803 0.032 0.000 0.801 166 Q CB 1.417 30.170 28.738 0.025 0.000 1.434 166 Q HN 0.022 nan 8.270 nan 0.000 0.419 167 N N 1.265 119.977 118.700 0.021 0.000 2.357 167 N HA -0.106 4.636 4.740 0.002 0.000 0.257 167 N C 0.483 176.004 175.510 0.017 0.000 1.250 167 N CA 0.283 53.344 53.050 0.018 0.000 0.862 167 N CB 0.752 39.249 38.487 0.017 0.000 1.066 167 N HN 0.666 nan 8.380 nan 0.000 0.468 168 I N 4.192 124.772 120.570 0.015 0.000 2.315 168 I HA -0.204 3.968 4.170 0.002 0.000 0.248 168 I C 1.568 177.692 176.117 0.013 0.000 1.117 168 I CA 1.190 62.498 61.300 0.013 0.000 1.404 168 I CB -0.373 37.633 38.000 0.011 0.000 1.071 168 I HN 0.565 nan 8.210 nan 0.000 0.419 169 N N 0.629 119.339 118.700 0.016 0.000 2.244 169 N HA -0.147 4.594 4.740 0.002 0.000 0.183 169 N C 1.719 177.242 175.510 0.023 0.000 1.016 169 N CA 1.021 54.083 53.050 0.019 0.000 0.866 169 N CB -0.281 38.217 38.487 0.019 0.000 0.980 169 N HN 0.384 nan 8.380 nan 0.000 0.430 170 E N 0.913 121.126 120.200 0.021 0.000 2.072 170 E HA -0.064 4.287 4.350 0.002 0.000 0.191 170 E C 1.981 178.594 176.600 0.023 0.000 0.985 170 E CA 0.680 57.094 56.400 0.024 0.000 0.801 170 E CB -0.205 29.508 29.700 0.022 0.000 0.750 170 E HN 0.403 nan 8.360 nan 0.000 0.452 171 R N 0.302 120.810 120.500 0.014 0.000 2.120 171 R HA 0.003 4.344 4.340 0.002 0.000 0.234 171 R C 2.500 178.804 176.300 0.006 0.000 1.123 171 R CA 0.849 56.950 56.100 0.002 0.000 0.975 171 R CB -0.264 30.028 30.300 -0.014 0.000 0.866 171 R HN 0.186 nan 8.270 nan 0.000 0.446 172 I N 0.640 121.221 120.570 0.017 0.000 2.353 172 I HA -0.233 3.939 4.170 0.002 0.000 0.248 172 I C 2.183 178.336 176.117 0.059 0.000 1.119 172 I CA 1.223 62.542 61.300 0.032 0.000 1.417 172 I CB -0.116 37.903 38.000 0.032 0.000 1.078 172 I HN 0.117 nan 8.210 nan 0.000 0.421 173 K N 0.757 121.190 120.400 0.054 0.000 2.057 173 K HA -0.116 4.205 4.320 0.002 0.000 0.206 173 K C 2.127 178.777 176.600 0.083 0.000 1.050 173 K CA 1.219 57.547 56.287 0.068 0.000 0.935 173 K CB -0.094 32.438 32.500 0.054 0.000 0.715 173 K HN 0.247 nan 8.250 nan 0.000 0.439 174 L N 0.223 121.486 121.223 0.067 0.000 2.042 174 L HA -0.218 4.123 4.340 0.002 0.000 0.210 174 L C 2.593 179.530 176.870 0.112 0.000 1.076 174 L CA 1.000 55.886 54.840 0.076 0.000 0.749 174 L CB -0.267 41.818 42.059 0.044 0.000 0.893 174 L HN 0.261 nan 8.230 nan 0.000 0.432 175 M N -0.038 119.615 119.600 0.088 0.000 2.175 175 M HA -0.141 4.341 4.480 0.002 0.000 0.264 175 M C 1.871 178.291 176.300 0.200 0.000 1.063 175 M CA 1.654 57.021 55.300 0.112 0.000 1.119 175 M CB -0.390 32.229 32.600 0.031 0.000 1.377 175 M HN 0.128 nan 8.290 nan 0.000 0.415 176 N N 0.030 118.849 118.700 0.198 0.000 2.188 176 N HA -0.140 4.601 4.740 0.002 0.000 0.184 176 N C 1.644 177.332 175.510 0.296 0.000 1.018 176 N CA 0.998 54.226 53.050 0.298 0.000 0.858 176 N CB -0.387 38.260 38.487 0.267 0.000 0.989 176 N HN 0.240 nan 8.380 nan 0.000 0.426 177 K N 1.206 121.739 120.400 0.222 0.000 2.002 177 K HA -0.070 4.252 4.320 0.002 0.000 0.209 177 K C 1.882 178.597 176.600 0.192 0.000 1.048 177 K CA 0.852 57.254 56.287 0.192 0.000 0.930 177 K CB -1.015 31.576 32.500 0.152 0.000 0.714 177 K HN 0.098 nan 8.250 nan 0.000 0.438 178 F N 1.132 121.136 119.950 0.090 0.000 2.063 178 F HA -0.303 4.229 4.527 0.008 0.000 0.298 178 F C 2.031 177.907 175.800 0.127 0.000 1.109 178 F CA 2.367 60.421 58.000 0.090 0.000 1.212 178 F CB -0.879 38.142 39.000 0.034 0.000 0.973 178 F HN 0.050 nan 8.300 nan 0.000 0.480 179 S N -0.028 115.685 115.700 0.022 0.000 2.365 179 S HA -0.318 4.154 4.470 0.002 0.000 0.225 179 S C 1.984 176.487 174.600 -0.162 0.000 1.039 179 S CA 1.549 59.658 58.200 -0.152 0.000 1.033 179 S CB -0.601 62.370 63.200 -0.381 0.000 0.887 179 S HN 0.604 nan 8.310 nan 0.000 0.447 180 Q N 0.468 120.270 119.800 0.003 0.000 2.002 180 Q HA -0.125 4.216 4.340 0.002 0.000 0.204 180 Q C 2.188 178.213 176.000 0.040 0.000 0.988 180 Q CA 1.619 57.509 55.803 0.144 0.000 0.843 180 Q CB -0.305 28.582 28.738 0.248 0.000 0.908 180 Q HN 0.521 nan 8.270 nan 0.000 0.420 181 I N 0.135 120.705 120.570 -0.000 0.000 2.151 181 I HA -0.308 3.863 4.170 0.002 0.000 0.243 181 I C 2.229 178.283 176.117 -0.105 0.000 1.080 181 I CA 1.337 62.615 61.300 -0.036 0.000 1.339 181 I CB -0.368 37.626 38.000 -0.011 0.000 1.039 181 I HN 0.251 nan 8.210 nan 0.000 0.409 182 F N 1.272 120.993 119.950 -0.382 0.000 2.075 182 F HA -0.188 4.343 4.527 0.006 0.000 0.297 182 F C 2.273 177.880 175.800 -0.322 0.000 1.113 182 F CA 1.677 59.425 58.000 -0.419 0.000 1.218 182 F CB -0.226 38.381 39.000 -0.656 0.000 0.984 182 F HN -0.138 nan 8.300 nan 0.000 0.472 183 L N 0.005 121.155 121.223 -0.122 0.000 2.083 183 L HA -0.237 4.104 4.340 0.002 0.000 0.209 183 L C 2.007 178.803 176.870 -0.124 0.000 1.083 183 L CA 1.550 56.281 54.840 -0.183 0.000 0.752 183 L CB -0.853 41.202 42.059 -0.007 0.000 0.899 183 L HN 0.208 nan 8.230 nan 0.000 0.433 184 N N 0.480 119.138 118.700 -0.070 0.000 2.512 184 N HA -0.098 4.643 4.740 0.002 0.000 0.183 184 N C 1.635 177.075 175.510 -0.116 0.000 1.073 184 N CA 1.091 54.114 53.050 -0.045 0.000 0.911 184 N CB 0.063 38.549 38.487 -0.002 0.000 0.964 184 N HN 0.223 nan 8.380 nan 0.000 0.447 185 G N -0.639 108.024 108.800 -0.228 0.000 2.683 185 G HA2 0.032 3.993 3.960 0.002 0.000 0.213 185 G HA3 0.032 3.993 3.960 0.002 0.000 0.213 185 G C 1.341 176.040 174.900 -0.334 0.000 1.142 185 G CA -0.018 44.914 45.100 -0.280 0.000 0.793 185 G HN 0.295 nan 8.290 nan 0.000 0.534 186 L N 1.502 122.494 121.223 -0.386 0.000 2.156 186 L HA 0.091 4.433 4.340 0.002 0.000 0.208 186 L C 1.958 178.730 176.870 -0.164 0.000 1.095 186 L CA 0.457 55.086 54.840 -0.353 0.000 0.770 186 L CB -0.467 41.313 42.059 -0.464 0.000 0.914 186 L HN 0.252 nan 8.230 nan 0.000 0.439 187 S N 0.000 115.644 115.700 -0.093 0.000 2.498 187 S HA 0.000 4.471 4.470 0.002 0.000 0.327 187 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 187 S CB 0.000 63.209 63.200 0.015 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517