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 1k1q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVIFVDFDY FFAQVEEVLN PQYKGKPLVV SVYSGXXXTS GAVATANYEA DATA SEQUENCE RKLGVKAGMP IIKAMQIAPS AIYVPMRKPI YEAFSNRIMN LLNKHADKIE DATA SEQUENCE VASIDEAYLD VTNKVEGNFE NGIELARKIK QEILEKEKIT VTVGVAPNKI DATA SEQUENCE LAKIIADKSK PNGLGVIRPT EVQDFLNELD IDEIPGIGSV LARRLNELGI DATA SEQUENCE QKLRDILSKN YNELEKITGK AKALYLLKLA QNKYSEPVEN KSKIPHGRYL DATA SEQUENCE TLPYNTRDVK VILPYLKKAI NEAYNKVNGI PMRITVIAIM EDLDILSKGK DATA SEQUENCE KFKHGISIDN AYKVAEDLLR ELLVRDKRRN VRRIGVKLDN IIIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.351 55.300 0.084 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 I N 2.759 123.412 120.570 0.138 0.000 2.420 2 I HA 0.571 4.741 4.170 0.000 0.000 0.282 2 I C -0.475 175.706 176.117 0.107 0.000 1.019 2 I CA -0.871 60.528 61.300 0.164 0.000 1.130 2 I CB 1.081 39.135 38.000 0.090 0.000 1.262 2 I HN 0.553 nan 8.210 nan 0.000 0.454 3 V N 6.973 126.969 119.914 0.138 0.000 2.532 3 V HA 0.491 4.611 4.120 0.000 0.000 0.295 3 V C 0.287 176.454 176.094 0.122 0.000 1.041 3 V CA -0.549 61.836 62.300 0.142 0.000 0.926 3 V CB 2.767 34.702 31.823 0.186 0.000 0.992 3 V HN 0.481 nan 8.190 nan 0.000 0.457 4 I N 4.403 125.045 120.570 0.120 0.000 2.411 4 I HA 0.352 4.522 4.170 0.000 0.000 0.284 4 I C -1.026 175.164 176.117 0.122 0.000 1.012 4 I CA -0.346 61.001 61.300 0.078 0.000 1.119 4 I CB 1.475 39.483 38.000 0.013 0.000 1.261 4 I HN 0.541 nan 8.210 nan 0.000 0.448 5 F N 8.233 128.155 119.950 -0.047 0.000 2.404 5 F HA 0.625 5.152 4.527 -0.000 0.000 0.339 5 F C -0.708 174.998 175.800 -0.157 0.000 1.105 5 F CA -0.443 57.449 58.000 -0.180 0.000 1.087 5 F CB 1.199 40.075 39.000 -0.206 0.000 1.143 5 F HN 0.021 nan 8.300 nan 0.000 0.491 6 V N 5.426 124.707 119.914 -1.056 0.000 2.588 6 V HA 0.383 4.503 4.120 0.000 0.000 0.304 6 V C -1.260 174.197 176.094 -1.062 0.000 1.042 6 V CA -0.731 61.119 62.300 -0.751 0.000 0.877 6 V CB 1.767 33.396 31.823 -0.323 0.000 0.996 6 V HN 0.727 nan 8.190 nan 0.000 0.425 7 D N 3.499 123.533 120.400 -0.609 0.000 2.855 7 D HA 0.356 4.996 4.640 0.000 0.000 0.241 7 D C -0.802 175.460 176.300 -0.063 0.000 1.277 7 D CA -0.394 53.322 54.000 -0.472 0.000 0.918 7 D CB 1.412 42.044 40.800 -0.280 0.000 1.462 7 D HN 0.333 nan 8.370 nan 0.000 0.559 8 F N 1.506 121.322 119.950 -0.223 0.000 2.495 8 F HA 0.123 4.650 4.527 -0.000 0.000 0.365 8 F C 1.119 176.890 175.800 -0.047 0.000 1.090 8 F CA -0.743 57.174 58.000 -0.140 0.000 1.235 8 F CB 0.727 39.584 39.000 -0.239 0.000 1.119 8 F HN 0.097 nan 8.300 nan 0.000 0.562 9 D N 4.123 124.596 120.400 0.120 0.000 2.358 9 D HA -0.005 4.635 4.640 0.000 0.000 0.258 9 D C 0.123 176.269 176.300 -0.257 0.000 1.223 9 D CA 0.143 54.170 54.000 0.045 0.000 0.886 9 D CB -0.038 40.768 40.800 0.009 0.000 1.120 9 D HN 0.520 nan 8.370 nan 0.000 0.482 10 Y N 0.628 121.046 120.300 0.197 0.000 2.953 10 Y HA -0.376 4.174 4.550 0.000 0.000 0.216 10 Y C 0.914 176.901 175.900 0.143 0.000 1.125 10 Y CA -0.435 57.742 58.100 0.129 0.000 0.882 10 Y CB -2.458 36.082 38.460 0.133 0.000 1.148 10 Y HN 0.305 nan 8.280 nan 0.000 0.479 11 F N 0.994 120.878 119.950 -0.110 0.000 2.048 11 F HA -0.349 4.178 4.527 0.000 0.000 0.296 11 F C 2.170 177.955 175.800 -0.025 0.000 1.109 11 F CA 2.288 60.263 58.000 -0.041 0.000 1.214 11 F CB -0.859 38.245 39.000 0.173 0.000 0.963 11 F HN 0.431 nan 8.300 nan 0.000 0.491 12 F N -0.145 119.479 119.950 -0.543 0.000 2.069 12 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 12 F C 2.635 178.069 175.800 -0.611 0.000 1.113 12 F CA 0.577 57.948 58.000 -1.047 0.000 1.214 12 F CB -0.992 37.505 39.000 -0.838 0.000 0.978 12 F HN 0.126 nan 8.300 nan 0.000 0.474 13 A N -0.455 122.346 122.820 -0.031 0.000 2.015 13 A HA -0.245 4.075 4.320 0.000 0.000 0.219 13 A C 2.037 179.656 177.584 0.057 0.000 1.163 13 A CA 1.610 53.694 52.037 0.078 0.000 0.646 13 A CB -0.810 18.329 19.000 0.232 0.000 0.806 13 A HN 0.492 nan 8.150 nan 0.000 0.448 14 Q N -0.341 119.384 119.800 -0.125 0.000 2.123 14 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 14 Q C 1.839 177.698 176.000 -0.234 0.000 0.966 14 Q CA 1.561 57.229 55.803 -0.225 0.000 0.845 14 Q CB -0.152 28.255 28.738 -0.552 0.000 0.907 14 Q HN 0.383 nan 8.270 nan 0.000 0.439 15 V N 1.610 121.286 119.914 -0.397 0.000 2.392 15 V HA -0.241 3.879 4.120 0.000 0.000 0.249 15 V C 2.173 178.137 176.094 -0.217 0.000 1.059 15 V CA 1.892 63.882 62.300 -0.516 0.000 1.051 15 V CB -0.473 30.943 31.823 -0.678 0.000 0.658 15 V HN 0.393 nan 8.190 nan 0.000 0.455 16 E N 0.089 120.257 120.200 -0.053 0.000 2.106 16 E HA -0.200 4.150 4.350 0.000 0.000 0.192 16 E C 2.159 178.830 176.600 0.117 0.000 0.984 16 E CA 1.158 57.605 56.400 0.080 0.000 0.806 16 E CB -0.186 29.611 29.700 0.161 0.000 0.750 16 E HN 0.730 nan 8.360 nan 0.000 0.458 17 E N 0.553 120.820 120.200 0.112 0.000 2.208 17 E HA -0.076 4.274 4.350 0.000 0.000 0.193 17 E C 2.205 178.828 176.600 0.038 0.000 0.988 17 E CA 0.572 57.050 56.400 0.129 0.000 0.828 17 E CB 0.100 29.885 29.700 0.143 0.000 0.763 17 E HN 0.020 nan 8.360 nan 0.000 0.478 18 V N 1.480 121.392 119.914 -0.003 0.000 2.307 18 V HA -0.212 3.908 4.120 0.000 0.000 0.245 18 V C 2.095 178.195 176.094 0.009 0.000 1.045 18 V CA 1.432 63.730 62.300 -0.003 0.000 1.024 18 V CB -0.304 31.501 31.823 -0.030 0.000 0.651 18 V HN 0.279 nan 8.190 nan 0.000 0.449 19 L N -0.038 121.185 121.223 0.000 0.000 2.599 19 L HA 0.175 4.515 4.340 0.000 0.000 0.230 19 L C 0.362 177.192 176.870 -0.066 0.000 1.141 19 L CA 0.561 55.400 54.840 -0.001 0.000 0.877 19 L CB -0.200 41.870 42.059 0.018 0.000 1.009 19 L HN 0.391 nan 8.230 nan 0.000 0.447 20 N N -0.523 118.111 118.700 -0.109 0.000 2.697 20 N HA 0.160 4.900 4.740 0.000 0.000 0.253 20 N C -2.179 173.189 175.510 -0.236 0.000 1.604 20 N CA -0.740 52.130 53.050 -0.301 0.000 0.772 20 N CB 1.382 39.481 38.487 -0.646 0.000 1.267 20 N HN -0.182 nan 8.380 nan 0.000 0.510 21 P HA -0.228 nan 4.420 nan 0.000 0.217 21 P C 1.650 178.927 177.300 -0.038 0.000 1.148 21 P CA 1.412 64.485 63.100 -0.046 0.000 0.834 21 P CB 0.249 31.929 31.700 -0.033 0.000 0.783 22 Q N -1.591 118.136 119.800 -0.120 0.000 2.576 22 Q HA -0.182 4.158 4.340 0.000 0.000 0.218 22 Q C 1.114 177.180 176.000 0.111 0.000 0.983 22 Q CA 1.489 57.257 55.803 -0.059 0.000 0.920 22 Q CB -1.208 27.452 28.738 -0.131 0.000 0.973 22 Q HN 0.495 nan 8.270 nan 0.000 0.528 23 Y N 0.250 120.555 120.300 0.009 0.000 2.449 23 Y HA 0.191 4.741 4.550 0.000 0.000 0.254 23 Y C 0.717 176.624 175.900 0.011 0.000 1.140 23 Y CA -0.922 57.182 58.100 0.007 0.000 1.272 23 Y CB 0.799 39.264 38.460 0.009 0.000 1.114 23 Y HN -0.049 nan 8.280 nan 0.000 0.525 24 K N 1.213 121.712 120.400 0.165 0.000 2.402 24 K HA 0.116 4.436 4.320 0.000 0.000 0.279 24 K C 0.827 177.472 176.600 0.076 0.000 1.082 24 K CA 1.048 57.397 56.287 0.104 0.000 1.080 24 K CB -0.141 32.400 32.500 0.068 0.000 0.899 24 K HN 0.455 nan 8.250 nan 0.000 0.469 25 G N 1.234 110.070 108.800 0.060 0.000 2.194 25 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 25 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 25 G C 0.034 174.945 174.900 0.019 0.000 0.987 25 G CA 0.319 45.439 45.100 0.034 0.000 0.635 25 G HN 0.853 nan 8.290 nan 0.000 0.520 26 K N 0.644 121.057 120.400 0.022 0.000 2.206 26 K HA 0.803 5.123 4.320 0.000 0.000 0.264 26 K C -2.491 174.067 176.600 -0.069 0.000 0.967 26 K CA -1.540 54.739 56.287 -0.014 0.000 0.844 26 K CB 0.786 33.289 32.500 0.007 0.000 1.099 26 K HN 0.057 nan 8.250 nan 0.000 0.441 27 P HA -0.068 nan 4.420 nan 0.000 0.242 27 P C -0.812 176.346 177.300 -0.238 0.000 1.116 27 P CA 0.061 63.072 63.100 -0.147 0.000 0.954 27 P CB -0.032 31.587 31.700 -0.135 0.000 0.908 28 L N 5.856 126.946 121.223 -0.222 0.000 2.307 28 L HA 0.468 4.808 4.340 0.000 0.000 0.284 28 L C -0.760 175.956 176.870 -0.256 0.000 1.023 28 L CA -0.326 54.344 54.840 -0.284 0.000 0.810 28 L CB 1.778 43.709 42.059 -0.212 0.000 1.231 28 L HN -0.025 nan 8.230 nan 0.000 0.423 29 V N 5.829 125.537 119.914 -0.342 0.000 2.443 29 V HA 0.397 4.517 4.120 0.000 0.000 0.293 29 V C -0.535 175.512 176.094 -0.078 0.000 1.021 29 V CA -0.748 61.408 62.300 -0.240 0.000 0.848 29 V CB 1.889 33.459 31.823 -0.422 0.000 0.998 29 V HN 0.472 nan 8.190 nan 0.000 0.424 30 V N 4.917 124.840 119.914 0.015 0.000 2.348 30 V HA 0.426 4.546 4.120 0.000 0.000 0.270 30 V C 0.511 176.683 176.094 0.128 0.000 1.037 30 V CA -0.164 62.191 62.300 0.092 0.000 0.872 30 V CB 1.506 33.406 31.823 0.128 0.000 1.002 30 V HN 0.992 nan 8.190 nan 0.000 0.464 31 S N 4.507 120.295 115.700 0.148 0.000 2.475 31 S HA 0.690 5.160 4.470 0.000 0.000 0.298 31 S C -0.563 174.111 174.600 0.124 0.000 1.119 31 S CA -0.732 57.553 58.200 0.141 0.000 1.085 31 S CB 1.876 65.170 63.200 0.156 0.000 1.028 31 S HN 0.644 nan 8.310 nan 0.000 0.489 32 V N 3.467 123.450 119.914 0.115 0.000 2.439 32 V HA 0.757 4.877 4.120 0.000 0.000 0.282 32 V C -0.159 175.979 176.094 0.073 0.000 1.039 32 V CA -0.159 62.205 62.300 0.106 0.000 0.913 32 V CB 0.217 32.112 31.823 0.120 0.000 0.983 32 V HN 1.116 nan 8.190 nan 0.000 0.460 33 Y N 3.326 123.662 120.300 0.060 0.000 2.630 33 Y HA 0.894 5.444 4.550 0.000 0.000 0.337 33 Y C 0.224 176.146 175.900 0.036 0.000 1.051 33 Y CA -0.633 57.491 58.100 0.040 0.000 1.121 33 Y CB 2.017 40.496 38.460 0.031 0.000 1.299 33 Y HN 1.535 nan 8.280 nan 0.000 0.498 34 S N -0.109 115.607 115.700 0.026 0.000 2.669 34 S HA 0.610 5.080 4.470 0.000 0.000 0.304 34 S C -0.820 173.790 174.600 0.017 0.000 1.021 34 S CA -0.280 57.933 58.200 0.022 0.000 0.854 34 S CB 0.757 63.974 63.200 0.028 0.000 1.048 34 S HN 2.534 nan 8.310 nan 0.000 0.452 40 S N 1.338 117.040 115.700 0.004 0.000 2.799 40 S HA 0.528 4.998 4.470 0.000 0.000 0.267 40 S C -0.011 174.595 174.600 0.009 0.000 0.736 40 S CA -0.002 58.199 58.200 0.001 0.000 1.070 40 S CB -0.207 62.993 63.200 0.000 0.000 1.339 40 S HN 1.952 nan 8.310 nan 0.000 0.507 41 G N 1.028 109.834 108.800 0.010 0.000 3.187 41 G HA2 1.038 4.998 3.960 0.000 0.000 0.175 41 G HA3 1.038 4.998 3.960 0.000 0.000 0.175 41 G C -0.481 174.435 174.900 0.026 0.000 1.112 41 G CA 0.365 45.479 45.100 0.024 0.000 0.821 41 G HN 1.840 nan 8.290 nan 0.000 0.636 42 A N -1.906 120.939 122.820 0.041 0.000 2.544 42 A HA 0.599 4.919 4.320 0.000 0.000 0.291 42 A C -1.243 176.380 177.584 0.066 0.000 1.055 42 A CA -0.342 51.722 52.037 0.045 0.000 0.651 42 A CB 0.571 19.593 19.000 0.036 0.000 1.296 42 A HN 1.404 nan 8.150 nan 0.000 0.431 43 V N 1.369 121.322 119.914 0.064 0.000 2.572 43 V HA 0.400 4.520 4.120 0.000 0.000 0.291 43 V C 1.420 177.546 176.094 0.053 0.000 1.039 43 V CA 0.873 63.216 62.300 0.071 0.000 1.055 43 V CB 0.548 32.401 31.823 0.050 0.000 0.969 43 V HN 1.430 nan 8.190 nan 0.000 0.482 44 A N 4.386 127.250 122.820 0.073 0.000 1.881 44 A HA 0.279 4.599 4.320 0.000 0.000 0.210 44 A C 1.010 178.583 177.584 -0.017 0.000 1.239 44 A CA 0.766 52.845 52.037 0.070 0.000 0.629 44 A CB 0.202 19.317 19.000 0.192 0.000 0.906 44 A HN 0.693 nan 8.150 nan 0.000 0.460 45 T N -0.585 113.972 114.554 0.005 0.000 3.032 45 T HA 0.616 4.966 4.350 0.000 0.000 0.312 45 T C -1.031 173.673 174.700 0.006 0.000 1.078 45 T CA 0.194 62.275 62.100 -0.033 0.000 1.028 45 T CB 1.605 70.428 68.868 -0.074 0.000 1.091 45 T HN 0.725 nan 8.240 nan 0.000 0.457 46 A N 3.473 126.282 122.820 -0.019 0.000 2.355 46 A HA 0.784 5.104 4.320 0.000 0.000 0.317 46 A C 0.151 177.680 177.584 -0.092 0.000 1.094 46 A CA -0.961 51.039 52.037 -0.062 0.000 0.764 46 A CB 0.752 19.692 19.000 -0.100 0.000 1.230 46 A HN 0.831 nan 8.150 nan 0.000 0.448 47 N N 0.937 119.569 118.700 -0.113 0.000 2.354 47 N HA 0.055 4.795 4.740 0.000 0.000 0.246 47 N C 0.424 175.725 175.510 -0.348 0.000 1.285 47 N CA 0.067 52.935 53.050 -0.304 0.000 0.925 47 N CB -0.070 38.326 38.487 -0.152 0.000 1.174 47 N HN 0.541 nan 8.380 nan 0.000 0.478 48 Y N -0.277 119.657 120.300 -0.611 0.000 2.128 48 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 48 Y C 2.012 177.789 175.900 -0.205 0.000 1.154 48 Y CA 1.968 59.858 58.100 -0.349 0.000 1.149 48 Y CB -0.469 37.798 38.460 -0.322 0.000 0.976 48 Y HN 0.631 nan 8.280 nan 0.000 0.505 49 E N -0.630 119.546 120.200 -0.040 0.000 2.331 49 E HA -0.155 4.195 4.350 0.000 0.000 0.199 49 E C 2.027 178.576 176.600 -0.085 0.000 1.008 49 E CA 1.069 57.440 56.400 -0.048 0.000 0.843 49 E CB -0.254 29.421 29.700 -0.042 0.000 0.761 49 E HN 0.469 nan 8.360 nan 0.000 0.507 50 A N -0.007 122.736 122.820 -0.127 0.000 2.063 50 A HA 0.115 4.435 4.320 0.000 0.000 0.211 50 A C 1.865 179.366 177.584 -0.137 0.000 1.177 50 A CA 0.152 52.106 52.037 -0.138 0.000 0.759 50 A CB 0.154 19.049 19.000 -0.174 0.000 0.857 50 A HN 0.004 nan 8.150 nan 0.000 0.468 51 R N 0.053 120.441 120.500 -0.186 0.000 2.115 51 R HA -0.046 4.294 4.340 0.000 0.000 0.226 51 R C 2.578 178.787 176.300 -0.152 0.000 1.100 51 R CA 1.535 57.507 56.100 -0.212 0.000 0.980 51 R CB -0.256 29.812 30.300 -0.387 0.000 0.875 51 R HN 0.487 nan 8.270 nan 0.000 0.445 52 K N 1.252 121.580 120.400 -0.120 0.000 2.002 52 K HA -0.077 4.243 4.320 0.000 0.000 0.209 52 K C 1.832 178.398 176.600 -0.056 0.000 1.048 52 K CA 1.550 57.795 56.287 -0.070 0.000 0.930 52 K CB -1.226 31.251 32.500 -0.038 0.000 0.714 52 K HN 0.156 nan 8.250 nan 0.000 0.438 53 L N -0.173 121.016 121.223 -0.056 0.000 2.651 53 L HA 0.059 4.399 4.340 0.000 0.000 0.236 53 L C 1.605 178.452 176.870 -0.038 0.000 1.173 53 L CA 0.699 55.515 54.840 -0.040 0.000 0.843 53 L CB -0.635 41.400 42.059 -0.040 0.000 0.964 53 L HN 0.726 nan 8.230 nan 0.000 0.454 54 G N -0.254 108.514 108.800 -0.053 0.000 2.142 54 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 54 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 54 G C -0.019 174.854 174.900 -0.044 0.000 1.015 54 G CA -0.097 44.975 45.100 -0.047 0.000 0.716 54 G HN 0.102 nan 8.290 nan 0.000 0.508 55 V N 0.128 120.006 119.914 -0.060 0.000 2.406 55 V HA 0.816 4.936 4.120 0.000 0.000 0.272 55 V C 0.612 176.666 176.094 -0.067 0.000 1.043 55 V CA 0.503 62.774 62.300 -0.047 0.000 0.915 55 V CB 0.921 32.711 31.823 -0.055 0.000 0.988 55 V HN 0.898 nan 8.190 nan 0.000 0.466 56 K N 2.842 123.216 120.400 -0.044 0.000 2.395 56 K HA 0.948 5.268 4.320 0.000 0.000 0.245 56 K C -0.034 176.549 176.600 -0.029 0.000 1.017 56 K CA -0.309 55.947 56.287 -0.050 0.000 0.852 56 K CB 1.582 34.055 32.500 -0.045 0.000 1.311 56 K HN 1.205 nan 8.250 nan 0.000 0.452 57 A N -0.516 122.284 122.820 -0.033 0.000 2.407 57 A HA 0.582 4.902 4.320 0.000 0.000 0.248 57 A C 1.646 179.226 177.584 -0.008 0.000 1.082 57 A CA 1.183 53.207 52.037 -0.021 0.000 0.785 57 A CB -0.552 18.426 19.000 -0.037 0.000 1.020 57 A HN 2.527 nan 8.150 nan 0.000 0.489 58 G N 0.577 109.380 108.800 0.006 0.000 2.336 58 G HA2 -0.276 3.684 3.960 0.000 0.000 0.233 58 G HA3 -0.276 3.684 3.960 0.000 0.000 0.233 58 G C 0.611 175.519 174.900 0.013 0.000 1.053 58 G CA 0.426 45.532 45.100 0.010 0.000 0.625 58 G HN 1.333 nan 8.290 nan 0.000 0.511 59 M N 2.882 122.489 119.600 0.011 0.000 2.260 59 M HA 0.374 4.854 4.480 0.000 0.000 0.348 59 M C -2.049 174.263 176.300 0.021 0.000 1.342 59 M CA -0.835 54.473 55.300 0.014 0.000 1.040 59 M CB 0.512 33.120 32.600 0.013 0.000 1.810 59 M HN 0.061 nan 8.290 nan 0.000 0.453 60 P HA -0.002 nan 4.420 nan 0.000 0.269 60 P C 0.464 177.771 177.300 0.011 0.000 1.209 60 P CA -0.250 62.856 63.100 0.011 0.000 0.776 60 P CB 0.435 32.136 31.700 0.002 0.000 0.876 61 I N 2.416 122.987 120.570 0.001 0.000 3.083 61 I HA -0.130 4.041 4.170 0.000 0.000 0.273 61 I C 1.704 177.766 176.117 -0.092 0.000 1.297 61 I CA 1.336 62.619 61.300 -0.028 0.000 1.452 61 I CB -0.869 37.099 38.000 -0.054 0.000 1.078 61 I HN 0.428 nan 8.210 nan 0.000 0.484 62 I N -1.153 119.382 120.570 -0.059 0.000 2.585 62 I HA -0.016 4.154 4.170 0.000 0.000 0.254 62 I C 2.525 178.620 176.117 -0.038 0.000 1.129 62 I CA 0.896 62.157 61.300 -0.066 0.000 1.455 62 I CB -0.801 37.172 38.000 -0.045 0.000 1.111 62 I HN -0.065 nan 8.210 nan 0.000 0.433 63 K N 1.568 121.959 120.400 -0.015 0.000 2.504 63 K HA 0.373 4.693 4.320 0.000 0.000 0.195 63 K C 1.938 178.548 176.600 0.017 0.000 1.036 63 K CA 1.247 57.534 56.287 -0.001 0.000 0.984 63 K CB -0.822 31.679 32.500 0.002 0.000 0.788 63 K HN 0.703 nan 8.250 nan 0.000 0.488 64 A N -0.173 122.666 122.820 0.032 0.000 1.942 64 A HA 0.272 4.592 4.320 0.000 0.000 0.209 64 A C 2.363 180.037 177.584 0.150 0.000 1.214 64 A CA 0.952 53.050 52.037 0.102 0.000 0.686 64 A CB 0.006 19.111 19.000 0.175 0.000 0.871 64 A HN 0.380 nan 8.150 nan 0.000 0.460 65 M N -0.196 119.422 119.600 0.030 0.000 2.159 65 M HA -0.235 4.245 4.480 0.000 0.000 0.263 65 M C 2.371 178.692 176.300 0.035 0.000 1.063 65 M CA 1.520 56.811 55.300 -0.015 0.000 1.110 65 M CB -0.373 32.094 32.600 -0.221 0.000 1.374 65 M HN 0.519 nan 8.290 nan 0.000 0.411 66 Q N 0.407 120.214 119.800 0.010 0.000 1.993 66 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 66 Q C 1.730 177.745 176.000 0.024 0.000 0.984 66 Q CA 1.628 57.438 55.803 0.010 0.000 0.837 66 Q CB -0.424 28.314 28.738 0.000 0.000 0.902 66 Q HN 0.691 nan 8.270 nan 0.000 0.423 67 I N -2.990 117.598 120.570 0.030 0.000 3.684 67 I HA 0.375 4.545 4.170 0.000 0.000 0.308 67 I C 0.008 176.143 176.117 0.031 0.000 1.263 67 I CA 0.117 61.431 61.300 0.024 0.000 1.174 67 I CB 0.090 38.098 38.000 0.014 0.000 1.021 67 I HN 0.016 nan 8.210 nan 0.000 0.451 68 A N 1.133 123.985 122.820 0.054 0.000 2.051 68 A HA 0.311 4.631 4.320 0.000 0.000 0.234 68 A C -2.345 175.303 177.584 0.107 0.000 2.211 68 A CA -0.462 51.607 52.037 0.053 0.000 1.967 68 A CB -0.825 18.189 19.000 0.023 0.000 0.646 68 A HN 0.202 nan 8.150 nan 0.000 0.933 69 P HA -0.156 nan 4.420 nan 0.000 0.218 69 P C 1.747 179.114 177.300 0.112 0.000 1.148 69 P CA 2.119 65.291 63.100 0.119 0.000 0.822 69 P CB 0.097 31.832 31.700 0.058 0.000 0.784 70 S N -1.227 114.506 115.700 0.056 0.000 2.488 70 S HA -0.043 4.427 4.470 0.000 0.000 0.246 70 S C 1.084 175.682 174.600 -0.003 0.000 0.992 70 S CA 0.672 58.886 58.200 0.024 0.000 0.963 70 S CB -1.030 62.173 63.200 0.005 0.000 0.754 70 S HN 0.147 nan 8.310 nan 0.000 0.519 71 A N 1.333 124.144 122.820 -0.015 0.000 2.306 71 A HA 0.670 4.990 4.320 0.000 0.000 0.314 71 A C 0.111 177.550 177.584 -0.242 0.000 1.164 71 A CA -0.907 51.022 52.037 -0.180 0.000 0.822 71 A CB 0.237 19.028 19.000 -0.347 0.000 1.130 71 A HN 0.401 nan 8.150 nan 0.000 0.496 72 I N 1.629 122.010 120.570 -0.314 0.000 2.533 72 I HA 0.108 4.278 4.170 0.000 0.000 0.284 72 I C -1.019 174.856 176.117 -0.404 0.000 1.109 72 I CA 0.414 61.541 61.300 -0.288 0.000 1.412 72 I CB 0.051 37.769 38.000 -0.470 0.000 1.396 72 I HN 0.523 nan 8.210 nan 0.000 0.543 73 Y N 5.587 125.823 120.300 -0.108 0.000 2.328 73 Y HA 0.491 5.041 4.550 -0.000 0.000 0.333 73 Y C -0.033 175.840 175.900 -0.046 0.000 0.958 73 Y CA -0.984 57.075 58.100 -0.067 0.000 1.167 73 Y CB 1.729 40.169 38.460 -0.035 0.000 1.151 73 Y HN 0.337 nan 8.280 nan 0.000 0.470 74 V N 2.746 122.708 119.914 0.080 0.000 2.495 74 V HA 0.727 4.847 4.120 0.000 0.000 0.298 74 V C -2.594 173.565 176.094 0.108 0.000 1.031 74 V CA -2.784 59.567 62.300 0.086 0.000 0.871 74 V CB 1.719 33.586 31.823 0.075 0.000 0.988 74 V HN 0.477 nan 8.190 nan 0.000 0.432 75 P HA 0.143 nan 4.420 nan 0.000 0.272 75 P C -0.532 176.832 177.300 0.107 0.000 1.254 75 P CA -0.432 62.724 63.100 0.092 0.000 0.795 75 P CB 0.813 32.551 31.700 0.064 0.000 1.022 76 M N 1.011 120.677 119.600 0.111 0.000 2.157 76 M HA 0.220 4.700 4.480 0.000 0.000 0.354 76 M C 0.260 176.580 176.300 0.034 0.000 1.170 76 M CA -0.310 55.076 55.300 0.144 0.000 1.060 76 M CB 0.572 33.288 32.600 0.193 0.000 1.615 76 M HN 0.190 nan 8.290 nan 0.000 0.460 77 R N 4.003 124.450 120.500 -0.087 0.000 3.301 77 R HA 0.182 4.522 4.340 0.000 0.000 0.286 77 R C 0.761 176.687 176.300 -0.623 0.000 1.386 77 R CA -0.296 55.632 56.100 -0.287 0.000 1.607 77 R CB 0.420 30.555 30.300 -0.276 0.000 1.305 77 R HN 0.776 nan 8.270 nan 0.000 0.637 78 K N 1.649 121.835 120.400 -0.356 0.000 2.071 78 K HA -0.193 4.127 4.320 0.000 0.000 0.217 78 K C -0.895 175.497 176.600 -0.346 0.000 1.054 78 K CA 1.935 58.033 56.287 -0.314 0.000 0.937 78 K CB -0.421 32.050 32.500 -0.049 0.000 0.719 78 K HN 0.157 nan 8.250 nan 0.000 0.454 79 P HA -0.198 nan 4.420 nan 0.000 0.218 79 P C 0.932 178.135 177.300 -0.163 0.000 1.147 79 P CA 1.444 64.455 63.100 -0.148 0.000 0.827 79 P CB -0.015 31.614 31.700 -0.120 0.000 0.778 80 I N -3.219 117.145 120.570 -0.343 0.000 2.406 80 I HA -0.191 3.979 4.170 0.000 0.000 0.249 80 I C 2.015 178.123 176.117 -0.014 0.000 1.122 80 I CA 1.097 62.276 61.300 -0.202 0.000 1.431 80 I CB -0.673 37.158 38.000 -0.282 0.000 1.087 80 I HN -0.007 nan 8.210 nan 0.000 0.424 81 Y N 1.300 121.557 120.300 -0.072 0.000 2.293 81 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 81 Y C 2.468 178.576 175.900 0.346 0.000 1.137 81 Y CA 0.518 58.575 58.100 -0.072 0.000 1.202 81 Y CB -0.460 37.697 38.460 -0.505 0.000 0.990 81 Y HN 0.160 nan 8.280 nan 0.000 0.537 82 E N 0.704 121.094 120.200 0.315 0.000 2.106 82 E HA -0.168 4.182 4.350 0.000 0.000 0.192 82 E C 2.426 179.180 176.600 0.257 0.000 0.984 82 E CA 0.822 57.398 56.400 0.293 0.000 0.806 82 E CB -0.222 29.579 29.700 0.168 0.000 0.750 82 E HN 0.498 nan 8.360 nan 0.000 0.458 83 A N 0.931 123.869 122.820 0.197 0.000 1.898 83 A HA -0.151 4.169 4.320 0.000 0.000 0.216 83 A C 1.896 179.576 177.584 0.160 0.000 1.181 83 A CA 1.013 53.124 52.037 0.123 0.000 0.620 83 A CB -0.690 18.337 19.000 0.045 0.000 0.819 83 A HN 0.143 nan 8.150 nan 0.000 0.442 84 F N 0.125 120.168 119.950 0.154 0.000 2.075 84 F HA -0.166 4.362 4.527 0.000 0.000 0.297 84 F C 3.035 178.974 175.800 0.230 0.000 1.113 84 F CA 1.868 59.980 58.000 0.187 0.000 1.218 84 F CB -0.524 38.630 39.000 0.258 0.000 0.984 84 F HN 0.256 nan 8.300 nan 0.000 0.472 85 S N 0.210 116.281 115.700 0.619 0.000 2.359 85 S HA -0.259 4.211 4.470 0.000 0.000 0.223 85 S C 2.138 176.898 174.600 0.266 0.000 1.039 85 S CA 1.881 60.350 58.200 0.448 0.000 1.042 85 S CB -0.545 62.908 63.200 0.422 0.000 0.915 85 S HN 0.362 nan 8.310 nan 0.000 0.439 86 N N 0.986 119.815 118.700 0.215 0.000 2.037 86 N HA -0.150 4.590 4.740 0.000 0.000 0.196 86 N C 1.949 177.510 175.510 0.084 0.000 1.034 86 N CA 1.439 54.568 53.050 0.131 0.000 0.861 86 N CB -0.562 37.988 38.487 0.105 0.000 1.039 86 N HN 0.418 nan 8.380 nan 0.000 0.427 87 R N 0.633 121.168 120.500 0.058 0.000 2.094 87 R HA -0.001 4.339 4.340 0.000 0.000 0.239 87 R C 2.405 178.714 176.300 0.015 0.000 1.137 87 R CA 1.244 57.343 56.100 -0.001 0.000 0.943 87 R CB -0.325 29.929 30.300 -0.077 0.000 0.850 87 R HN 0.243 nan 8.270 nan 0.000 0.433 88 I N 0.094 120.693 120.570 0.048 0.000 2.286 88 I HA -0.310 3.861 4.170 0.000 0.000 0.248 88 I C 2.118 178.287 176.117 0.088 0.000 1.115 88 I CA 0.943 62.264 61.300 0.036 0.000 1.392 88 I CB -0.221 37.742 38.000 -0.061 0.000 1.065 88 I HN 0.235 nan 8.210 nan 0.000 0.418 89 M N 0.195 119.869 119.600 0.124 0.000 2.117 89 M HA -0.183 4.297 4.480 0.000 0.000 0.262 89 M C 1.892 178.217 176.300 0.040 0.000 1.065 89 M CA 1.830 57.185 55.300 0.092 0.000 1.114 89 M CB -1.628 31.023 32.600 0.085 0.000 1.361 89 M HN 0.341 nan 8.290 nan 0.000 0.408 90 N N 0.185 118.900 118.700 0.024 0.000 2.381 90 N HA -0.136 4.604 4.740 0.000 0.000 0.182 90 N C 1.661 177.147 175.510 -0.041 0.000 1.025 90 N CA 0.369 53.415 53.050 -0.007 0.000 0.888 90 N CB 0.019 38.501 38.487 -0.009 0.000 0.965 90 N HN 0.092 nan 8.380 nan 0.000 0.438 91 L N 1.115 122.317 121.223 -0.034 0.000 2.072 91 L HA -0.025 4.315 4.340 0.000 0.000 0.205 91 L C 1.808 178.622 176.870 -0.094 0.000 1.079 91 L CA 1.279 56.073 54.840 -0.078 0.000 0.752 91 L CB -0.226 41.814 42.059 -0.033 0.000 0.906 91 L HN 0.150 nan 8.230 nan 0.000 0.436 92 L N -0.642 120.584 121.223 0.005 0.000 2.072 92 L HA -0.175 4.165 4.340 0.000 0.000 0.205 92 L C 2.403 179.289 176.870 0.026 0.000 1.079 92 L CA 1.232 56.109 54.840 0.060 0.000 0.752 92 L CB -0.991 41.109 42.059 0.069 0.000 0.906 92 L HN 0.418 nan 8.230 nan 0.000 0.436 93 N N 1.892 120.590 118.700 -0.003 0.000 2.132 93 N HA -0.222 4.518 4.740 0.000 0.000 0.191 93 N C 1.292 176.784 175.510 -0.031 0.000 1.015 93 N CA 2.093 55.140 53.050 -0.005 0.000 0.864 93 N CB 0.059 38.540 38.487 -0.010 0.000 1.006 93 N HN 0.299 nan 8.380 nan 0.000 0.430 94 K N -0.147 120.184 120.400 -0.116 0.000 3.226 94 K HA 0.095 4.415 4.320 0.000 0.000 0.268 94 K C 0.110 176.555 176.600 -0.257 0.000 1.217 94 K CA 0.094 56.275 56.287 -0.176 0.000 1.242 94 K CB -1.083 31.277 32.500 -0.233 0.000 1.389 94 K HN 0.687 nan 8.250 nan 0.000 0.406 95 H N -2.666 116.405 119.070 0.002 0.000 3.723 95 H HA 0.315 4.871 4.556 0.000 0.000 0.254 95 H C 0.442 175.771 175.328 0.002 0.000 1.097 95 H CA 0.044 56.091 56.048 -0.001 0.000 1.170 95 H CB 1.147 30.906 29.762 -0.005 0.000 1.378 95 H HN 0.540 nan 8.280 nan 0.000 0.834 96 A N 0.252 123.146 122.820 0.123 0.000 2.299 96 A HA 0.321 4.642 4.320 0.000 0.000 0.332 96 A C 0.026 177.643 177.584 0.055 0.000 1.131 96 A CA -0.501 51.583 52.037 0.079 0.000 0.844 96 A CB 1.119 20.162 19.000 0.071 0.000 1.251 96 A HN 0.130 nan 8.150 nan 0.000 0.486 97 D N 0.282 120.710 120.400 0.047 0.000 2.165 97 D HA 0.068 4.708 4.640 0.000 0.000 0.213 97 D C -0.024 176.295 176.300 0.032 0.000 0.983 97 D CA 1.310 55.332 54.000 0.035 0.000 0.881 97 D CB -0.037 40.782 40.800 0.033 0.000 1.028 97 D HN 0.599 nan 8.370 nan 0.000 0.457 98 K N 0.430 120.853 120.400 0.037 0.000 2.182 98 K HA 0.622 4.942 4.320 0.000 0.000 0.262 98 K C -0.470 176.160 176.600 0.049 0.000 0.957 98 K CA -0.518 55.790 56.287 0.035 0.000 0.842 98 K CB 2.827 35.345 32.500 0.030 0.000 1.099 98 K HN 0.046 nan 8.250 nan 0.000 0.438 99 I N 1.009 121.606 120.570 0.045 0.000 2.533 99 I HA 0.247 4.417 4.170 0.000 0.000 0.290 99 I C -1.481 174.672 176.117 0.059 0.000 1.056 99 I CA -0.460 60.875 61.300 0.059 0.000 1.057 99 I CB 1.872 39.899 38.000 0.044 0.000 1.240 99 I HN 0.787 nan 8.210 nan 0.000 0.423 100 E N 6.803 127.061 120.200 0.096 0.000 2.218 100 E HA 0.421 4.771 4.350 0.000 0.000 0.263 100 E C -1.828 174.842 176.600 0.117 0.000 0.879 100 E CA -0.711 55.748 56.400 0.098 0.000 0.762 100 E CB 2.067 31.834 29.700 0.110 0.000 1.166 100 E HN 0.487 nan 8.360 nan 0.000 0.415 101 V N 4.864 124.815 119.914 0.060 0.000 2.353 101 V HA 0.228 4.348 4.120 0.000 0.000 0.264 101 V C 0.989 177.111 176.094 0.047 0.000 1.049 101 V CA 0.356 62.674 62.300 0.029 0.000 0.896 101 V CB 0.618 32.441 31.823 -0.001 0.000 1.025 101 V HN 0.907 nan 8.190 nan 0.000 0.475 102 A N 4.542 127.410 122.820 0.079 0.000 1.970 102 A HA 0.282 4.602 4.320 0.000 0.000 0.216 102 A C 1.056 178.664 177.584 0.040 0.000 1.170 102 A CA 1.128 53.232 52.037 0.110 0.000 0.645 102 A CB 0.040 19.182 19.000 0.237 0.000 0.816 102 A HN 1.071 nan 8.150 nan 0.000 0.447 103 S N -3.152 112.535 115.700 -0.022 0.000 2.663 103 S HA 0.296 4.766 4.470 0.000 0.000 0.264 103 S C 0.406 174.957 174.600 -0.081 0.000 1.112 103 S CA 0.052 58.237 58.200 -0.025 0.000 0.823 103 S CB -0.294 62.896 63.200 -0.017 0.000 1.111 103 S HN 0.359 nan 8.310 nan 0.000 0.476 104 I N 1.240 121.803 120.570 -0.013 0.000 2.761 104 I HA -0.171 3.999 4.170 0.000 0.000 0.266 104 I C 0.547 176.503 176.117 -0.268 0.000 1.239 104 I CA 2.340 63.651 61.300 0.018 0.000 1.451 104 I CB -0.346 37.810 38.000 0.259 0.000 1.096 104 I HN 0.788 nan 8.210 nan 0.000 0.465 105 D N -1.956 118.124 120.400 -0.534 0.000 2.530 105 D HA 0.138 4.778 4.640 0.000 0.000 0.253 105 D C 0.046 175.583 176.300 -1.273 0.000 1.338 105 D CA -0.253 52.985 54.000 -1.271 0.000 0.806 105 D CB -0.096 40.214 40.800 -0.817 0.000 1.160 105 D HN 0.249 nan 8.370 nan 0.000 0.514 106 E N 0.171 119.940 120.200 -0.718 0.000 2.256 106 E HA 0.799 5.149 4.350 0.000 0.000 0.267 106 E C -1.200 175.130 176.600 -0.450 0.000 0.892 106 E CA -1.251 54.796 56.400 -0.588 0.000 0.775 106 E CB 2.463 32.030 29.700 -0.221 0.000 1.207 106 E HN 0.219 nan 8.360 nan 0.000 0.420 107 A N 2.231 124.723 122.820 -0.547 0.000 2.577 107 A HA 0.516 4.836 4.320 0.000 0.000 0.297 107 A C -2.069 175.351 177.584 -0.273 0.000 1.060 107 A CA -0.669 51.208 52.037 -0.268 0.000 0.697 107 A CB 0.681 19.563 19.000 -0.197 0.000 1.281 107 A HN 0.535 nan 8.150 nan 0.000 0.402 108 Y N 0.767 121.109 120.300 0.071 0.000 2.341 108 Y HA 0.673 5.223 4.550 0.000 0.000 0.337 108 Y C -0.244 175.699 175.900 0.070 0.000 1.014 108 Y CA -0.550 57.635 58.100 0.141 0.000 1.111 108 Y CB 1.894 40.452 38.460 0.163 0.000 1.194 108 Y HN 0.545 nan 8.280 nan 0.000 0.462 109 L N 3.663 125.013 121.223 0.211 0.000 2.356 109 L HA 0.348 4.688 4.340 0.000 0.000 0.277 109 L C -0.820 176.122 176.870 0.120 0.000 0.996 109 L CA -0.542 54.376 54.840 0.130 0.000 0.822 109 L CB 1.589 43.696 42.059 0.079 0.000 1.256 109 L HN 0.550 nan 8.230 nan 0.000 0.413 110 D N 2.341 122.797 120.400 0.094 0.000 2.317 110 D HA 0.273 4.913 4.640 0.000 0.000 0.234 110 D C 0.428 176.762 176.300 0.056 0.000 1.112 110 D CA -0.307 53.738 54.000 0.075 0.000 0.840 110 D CB 1.796 42.632 40.800 0.060 0.000 1.078 110 D HN 0.291 nan 8.370 nan 0.000 0.486 111 V N 1.237 121.179 119.914 0.046 0.000 3.427 111 V HA 0.120 4.240 4.120 0.000 0.000 0.305 111 V C 1.664 177.774 176.094 0.026 0.000 1.412 111 V CA 0.141 62.458 62.300 0.029 0.000 1.086 111 V CB -0.416 31.409 31.823 0.003 0.000 0.964 111 V HN 0.442 nan 8.190 nan 0.000 0.439 112 T N 2.143 116.721 114.554 0.038 0.000 2.493 112 T HA -0.300 4.050 4.350 0.000 0.000 0.256 112 T C 1.787 176.506 174.700 0.031 0.000 1.195 112 T CA 2.775 64.900 62.100 0.042 0.000 1.183 112 T CB -0.609 68.287 68.868 0.046 0.000 0.863 112 T HN 0.630 nan 8.240 nan 0.000 0.418 113 N N 1.557 120.273 118.700 0.028 0.000 2.021 113 N HA -0.175 4.565 4.740 0.000 0.000 0.198 113 N C 2.296 177.819 175.510 0.021 0.000 1.041 113 N CA 2.197 55.261 53.050 0.023 0.000 0.862 113 N CB -0.750 37.750 38.487 0.022 0.000 1.048 113 N HN 0.615 nan 8.380 nan 0.000 0.427 114 K N 1.220 121.633 120.400 0.022 0.000 2.444 114 K HA -0.058 4.262 4.320 0.000 0.000 0.200 114 K C 1.728 178.332 176.600 0.007 0.000 1.045 114 K CA 1.641 57.940 56.287 0.020 0.000 0.934 114 K CB -1.034 31.483 32.500 0.028 0.000 0.756 114 K HN 0.391 nan 8.250 nan 0.000 0.477 115 V N -4.556 115.361 119.914 0.004 0.000 3.111 115 V HA 0.296 4.416 4.120 0.000 0.000 0.343 115 V C 0.172 176.272 176.094 0.009 0.000 1.417 115 V CA 0.102 62.400 62.300 -0.004 0.000 1.142 115 V CB -0.001 31.809 31.823 -0.022 0.000 1.114 115 V HN 0.409 nan 8.190 nan 0.000 0.520 116 E N 1.194 121.402 120.200 0.015 0.000 3.313 116 E HA -0.335 4.015 4.350 0.000 0.000 0.283 116 E C 1.446 178.063 176.600 0.028 0.000 0.941 116 E CA 1.417 57.829 56.400 0.019 0.000 0.907 116 E CB -1.573 28.136 29.700 0.015 0.000 1.458 116 E HN 1.620 nan 8.360 nan 0.000 0.463 117 G N 0.820 109.641 108.800 0.035 0.000 2.176 117 G HA2 -0.300 3.660 3.960 0.000 0.000 0.232 117 G HA3 -0.300 3.660 3.960 0.000 0.000 0.232 117 G C 0.007 174.952 174.900 0.076 0.000 0.986 117 G CA 0.158 45.290 45.100 0.055 0.000 0.643 117 G HN 0.280 nan 8.290 nan 0.000 0.522 118 N N 0.626 119.361 118.700 0.060 0.000 2.421 118 N HA 0.209 4.949 4.740 0.000 0.000 0.260 118 N C 1.242 176.810 175.510 0.096 0.000 1.173 118 N CA -0.202 52.893 53.050 0.075 0.000 0.960 118 N CB -0.114 38.397 38.487 0.040 0.000 1.273 118 N HN 0.198 nan 8.380 nan 0.000 0.497 119 F N 3.510 123.461 119.950 0.002 0.000 2.184 119 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 119 F C 1.787 177.586 175.800 -0.002 0.000 1.076 119 F CA 1.520 59.521 58.000 0.001 0.000 1.295 119 F CB 0.463 39.463 39.000 0.001 0.000 1.026 119 F HN 0.493 nan 8.300 nan 0.000 0.494 120 E N -0.128 120.140 120.200 0.114 0.000 2.216 120 E HA -0.117 4.233 4.350 0.000 0.000 0.192 120 E C 2.135 178.698 176.600 -0.062 0.000 0.988 120 E CA 1.032 57.448 56.400 0.026 0.000 0.834 120 E CB -1.337 28.408 29.700 0.075 0.000 0.772 120 E HN 0.686 nan 8.360 nan 0.000 0.479 121 N N 1.007 119.678 118.700 -0.048 0.000 2.457 121 N HA -0.034 4.706 4.740 0.000 0.000 0.180 121 N C 2.066 177.507 175.510 -0.114 0.000 1.050 121 N CA 1.106 54.119 53.050 -0.061 0.000 0.906 121 N CB -0.648 37.821 38.487 -0.031 0.000 0.968 121 N HN 0.253 nan 8.380 nan 0.000 0.445 122 G N 0.211 108.902 108.800 -0.183 0.000 2.464 122 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 122 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 122 G C 1.429 176.145 174.900 -0.307 0.000 1.138 122 G CA 0.834 45.782 45.100 -0.254 0.000 0.793 122 G HN 0.589 nan 8.290 nan 0.000 0.539 123 I N 0.379 120.743 120.570 -0.344 0.000 2.500 123 I HA -0.007 4.163 4.170 0.000 0.000 0.252 123 I C 2.498 178.526 176.117 -0.148 0.000 1.142 123 I CA 1.077 62.219 61.300 -0.263 0.000 1.451 123 I CB 0.015 37.890 38.000 -0.210 0.000 1.093 123 I HN 0.146 nan 8.210 nan 0.000 0.430 124 E N 1.702 121.829 120.200 -0.123 0.000 2.072 124 E HA -0.208 4.142 4.350 0.000 0.000 0.190 124 E C 2.023 178.562 176.600 -0.103 0.000 0.982 124 E CA 1.035 57.382 56.400 -0.088 0.000 0.803 124 E CB -0.225 29.434 29.700 -0.068 0.000 0.755 124 E HN 0.277 nan 8.360 nan 0.000 0.453 125 L N 0.973 122.121 121.223 -0.125 0.000 1.971 125 L HA -0.087 4.253 4.340 0.000 0.000 0.215 125 L C 2.205 178.986 176.870 -0.148 0.000 1.072 125 L CA 2.622 57.372 54.840 -0.149 0.000 0.758 125 L CB -1.327 40.641 42.059 -0.151 0.000 0.889 125 L HN 0.180 nan 8.230 nan 0.000 0.433 126 A N -1.137 121.605 122.820 -0.131 0.000 2.234 126 A HA -0.214 4.106 4.320 0.000 0.000 0.216 126 A C 2.323 179.859 177.584 -0.081 0.000 1.167 126 A CA 1.592 53.568 52.037 -0.101 0.000 0.698 126 A CB -0.654 18.288 19.000 -0.096 0.000 0.779 126 A HN 0.520 nan 8.150 nan 0.000 0.475 127 R N -0.474 119.976 120.500 -0.084 0.000 2.080 127 R HA 0.062 4.402 4.340 0.000 0.000 0.222 127 R C 2.406 178.670 176.300 -0.061 0.000 1.107 127 R CA 1.918 57.981 56.100 -0.062 0.000 0.980 127 R CB -0.503 29.763 30.300 -0.057 0.000 0.879 127 R HN 0.390 nan 8.270 nan 0.000 0.439 128 K N 0.819 121.168 120.400 -0.084 0.000 2.025 128 K HA -0.009 4.311 4.320 0.000 0.000 0.207 128 K C 2.084 178.642 176.600 -0.071 0.000 1.049 128 K CA 1.684 57.921 56.287 -0.084 0.000 0.933 128 K CB -1.121 31.302 32.500 -0.128 0.000 0.714 128 K HN 0.269 nan 8.250 nan 0.000 0.438 129 I N 0.549 121.060 120.570 -0.100 0.000 2.185 129 I HA -0.365 3.805 4.170 0.000 0.000 0.246 129 I C 2.824 178.935 176.117 -0.010 0.000 1.088 129 I CA 2.068 63.345 61.300 -0.038 0.000 1.347 129 I CB -0.119 37.858 38.000 -0.039 0.000 1.041 129 I HN 0.396 nan 8.210 nan 0.000 0.415 130 K N 0.306 120.691 120.400 -0.025 0.000 2.026 130 K HA -0.274 4.046 4.320 0.000 0.000 0.208 130 K C 2.187 178.778 176.600 -0.016 0.000 1.048 130 K CA 1.636 57.912 56.287 -0.019 0.000 0.929 130 K CB -0.049 32.438 32.500 -0.021 0.000 0.713 130 K HN 0.111 nan 8.250 nan 0.000 0.439 131 Q N 1.250 121.040 119.800 -0.017 0.000 1.965 131 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 131 Q C 1.833 177.831 176.000 -0.004 0.000 0.981 131 Q CA 2.203 57.999 55.803 -0.012 0.000 0.834 131 Q CB -0.339 28.390 28.738 -0.014 0.000 0.900 131 Q HN 0.355 nan 8.270 nan 0.000 0.426 132 E N -0.334 119.869 120.200 0.005 0.000 2.114 132 E HA -0.237 4.113 4.350 0.000 0.000 0.199 132 E C 1.970 178.577 176.600 0.012 0.000 1.008 132 E CA 1.706 58.119 56.400 0.021 0.000 0.810 132 E CB -0.297 29.440 29.700 0.062 0.000 0.739 132 E HN 0.554 nan 8.360 nan 0.000 0.456 133 I N 0.374 120.947 120.570 0.005 0.000 2.142 133 I HA -0.268 3.902 4.170 0.000 0.000 0.240 133 I C 2.615 178.720 176.117 -0.020 0.000 1.078 133 I CA 0.601 61.890 61.300 -0.018 0.000 1.343 133 I CB -0.345 37.628 38.000 -0.045 0.000 1.046 133 I HN 0.257 nan 8.210 nan 0.000 0.405 134 L N 1.152 122.364 121.223 -0.018 0.000 1.971 134 L HA -0.276 4.064 4.340 0.000 0.000 0.215 134 L C 2.522 179.391 176.870 -0.001 0.000 1.072 134 L CA 2.015 56.848 54.840 -0.012 0.000 0.758 134 L CB -0.760 41.293 42.059 -0.011 0.000 0.889 134 L HN 0.209 nan 8.230 nan 0.000 0.433 135 E N -0.323 119.876 120.200 -0.001 0.000 2.097 135 E HA -0.279 4.071 4.350 0.000 0.000 0.196 135 E C 2.149 178.749 176.600 -0.001 0.000 1.000 135 E CA 1.935 58.335 56.400 0.000 0.000 0.804 135 E CB -0.147 29.553 29.700 0.000 0.000 0.740 135 E HN 0.617 nan 8.360 nan 0.000 0.454 136 K N -0.077 120.321 120.400 -0.004 0.000 2.128 136 K HA -0.005 4.315 4.320 0.000 0.000 0.202 136 K C 1.627 178.218 176.600 -0.014 0.000 1.050 136 K CA 0.583 56.861 56.287 -0.015 0.000 0.966 136 K CB 0.303 32.789 32.500 -0.023 0.000 0.759 136 K HN -0.065 nan 8.250 nan 0.000 0.454 137 E N 0.282 120.489 120.200 0.013 0.000 2.498 137 E HA 0.023 4.373 4.350 0.000 0.000 0.203 137 E C -0.100 176.603 176.600 0.171 0.000 1.013 137 E CA 0.209 56.662 56.400 0.089 0.000 0.927 137 E CB 0.788 30.563 29.700 0.126 0.000 1.012 137 E HN 0.253 nan 8.360 nan 0.000 0.482 138 K N 0.959 121.404 120.400 0.074 0.000 3.148 138 K HA -0.201 4.119 4.320 0.000 0.000 0.267 138 K C 0.095 176.713 176.600 0.031 0.000 0.996 138 K CA 1.319 57.638 56.287 0.054 0.000 0.737 138 K CB -2.846 29.697 32.500 0.071 0.000 1.308 138 K HN 0.299 nan 8.250 nan 0.000 0.470 139 I N 1.043 121.613 120.570 -0.001 0.000 2.569 139 I HA 0.433 4.604 4.170 0.000 0.000 0.290 139 I C 0.683 176.757 176.117 -0.071 0.000 1.088 139 I CA -0.589 60.676 61.300 -0.057 0.000 1.047 139 I CB 2.583 40.533 38.000 -0.084 0.000 1.237 139 I HN 0.499 nan 8.210 nan 0.000 0.421 140 T N 3.649 118.160 114.554 -0.071 0.000 2.907 140 T HA 0.789 5.139 4.350 0.000 0.000 0.284 140 T C -0.270 174.406 174.700 -0.039 0.000 1.004 140 T CA -0.531 61.542 62.100 -0.045 0.000 1.063 140 T CB 1.784 70.638 68.868 -0.024 0.000 0.992 140 T HN 0.483 nan 8.240 nan 0.000 0.483 141 V N -1.052 118.861 119.914 -0.002 0.000 3.182 141 V HA 0.874 4.994 4.120 0.000 0.000 0.308 141 V C -0.618 175.499 176.094 0.038 0.000 1.240 141 V CA -1.026 61.307 62.300 0.054 0.000 1.063 141 V CB 1.679 33.565 31.823 0.104 0.000 1.076 141 V HN 1.022 nan 8.190 nan 0.000 0.446 142 T N 1.884 116.462 114.554 0.040 0.000 2.792 142 T HA 0.739 5.089 4.350 0.000 0.000 0.280 142 T C -0.267 174.432 174.700 -0.002 0.000 0.990 142 T CA -0.193 61.928 62.100 0.035 0.000 0.960 142 T CB 1.277 70.189 68.868 0.074 0.000 0.939 142 T HN 1.433 nan 8.240 nan 0.000 0.439 143 V N 0.545 120.464 119.914 0.007 0.000 3.103 143 V HA 1.095 5.215 4.120 0.000 0.000 0.318 143 V C 0.020 176.153 176.094 0.066 0.000 1.114 143 V CA -0.972 61.326 62.300 -0.005 0.000 1.020 143 V CB 1.822 33.628 31.823 -0.029 0.000 1.085 143 V HN 0.995 nan 8.190 nan 0.000 0.446 144 G N 0.315 109.179 108.800 0.106 0.000 2.732 144 G HA2 0.611 4.571 3.960 0.000 0.000 0.295 144 G HA3 0.611 4.571 3.960 0.000 0.000 0.295 144 G C -1.464 173.489 174.900 0.089 0.000 1.456 144 G CA -0.531 44.639 45.100 0.117 0.000 1.050 144 G HN 1.063 nan 8.290 nan 0.000 0.525 145 V N 1.055 120.996 119.914 0.045 0.000 2.357 145 V HA 0.866 4.986 4.120 0.000 0.000 0.284 145 V C 0.349 176.547 176.094 0.172 0.000 1.018 145 V CA -0.333 61.981 62.300 0.023 0.000 0.841 145 V CB 0.609 32.334 31.823 -0.163 0.000 0.991 145 V HN 1.303 nan 8.190 nan 0.000 0.437 146 A N 5.541 128.501 122.820 0.233 0.000 2.612 146 A HA 0.841 5.161 4.320 0.000 0.000 0.293 146 A C -2.646 175.099 177.584 0.267 0.000 1.075 146 A CA -1.261 50.937 52.037 0.267 0.000 0.680 146 A CB 1.554 20.593 19.000 0.066 0.000 1.279 146 A HN 0.479 nan 8.150 nan 0.000 0.411 147 P HA -0.169 nan 4.420 nan 0.000 0.216 147 P C 0.198 177.559 177.300 0.102 0.000 1.157 147 P CA 2.365 65.529 63.100 0.106 0.000 0.880 147 P CB 0.005 31.706 31.700 0.002 0.000 0.791 148 N N -3.605 115.147 118.700 0.086 0.000 2.701 148 N HA 0.231 4.971 4.740 0.000 0.000 0.290 148 N C 0.451 176.023 175.510 0.103 0.000 1.338 148 N CA -0.926 52.173 53.050 0.081 0.000 0.799 148 N CB 0.713 39.239 38.487 0.065 0.000 1.491 148 N HN -0.321 nan 8.380 nan 0.000 0.540 149 K N -0.271 120.179 120.400 0.084 0.000 1.965 149 K HA -0.080 4.240 4.320 0.000 0.000 0.218 149 K C 1.705 178.383 176.600 0.129 0.000 1.048 149 K CA 1.879 58.233 56.287 0.111 0.000 0.960 149 K CB -0.651 31.742 32.500 -0.178 0.000 0.732 149 K HN 0.521 nan 8.250 nan 0.000 0.444 150 I N 1.496 122.127 120.570 0.102 0.000 2.147 150 I HA -0.326 3.844 4.170 0.000 0.000 0.245 150 I C 2.298 178.448 176.117 0.055 0.000 1.059 150 I CA 1.876 63.238 61.300 0.105 0.000 1.320 150 I CB -1.751 36.355 38.000 0.176 0.000 1.021 150 I HN 0.210 nan 8.210 nan 0.000 0.415 151 L N 0.528 121.784 121.223 0.055 0.000 2.217 151 L HA -0.027 4.313 4.340 0.000 0.000 0.211 151 L C 2.868 179.713 176.870 -0.042 0.000 1.107 151 L CA 0.930 55.761 54.840 -0.015 0.000 0.783 151 L CB -0.604 41.428 42.059 -0.044 0.000 0.919 151 L HN 0.252 nan 8.230 nan 0.000 0.442 152 A N 0.357 123.197 122.820 0.032 0.000 1.929 152 A HA -0.209 4.111 4.320 0.000 0.000 0.216 152 A C 2.412 179.989 177.584 -0.012 0.000 1.176 152 A CA 1.638 53.720 52.037 0.075 0.000 0.628 152 A CB -0.267 18.855 19.000 0.202 0.000 0.816 152 A HN 0.308 nan 8.150 nan 0.000 0.444 153 K N -0.132 120.138 120.400 -0.218 0.000 2.007 153 K HA -0.045 4.275 4.320 0.000 0.000 0.206 153 K C 1.854 178.332 176.600 -0.205 0.000 1.047 153 K CA 1.399 57.318 56.287 -0.613 0.000 0.937 153 K CB -0.347 31.747 32.500 -0.677 0.000 0.718 153 K HN 0.425 nan 8.250 nan 0.000 0.438 154 I N 1.121 121.646 120.570 -0.075 0.000 2.113 154 I HA -0.323 3.847 4.170 0.000 0.000 0.242 154 I C 2.467 178.629 176.117 0.075 0.000 1.064 154 I CA 1.082 62.405 61.300 0.038 0.000 1.320 154 I CB -0.323 37.758 38.000 0.136 0.000 1.028 154 I HN 0.282 nan 8.210 nan 0.000 0.406 155 I N 0.963 121.544 120.570 0.017 0.000 2.423 155 I HA -0.254 3.916 4.170 0.000 0.000 0.254 155 I C 2.421 178.587 176.117 0.082 0.000 1.151 155 I CA 1.553 62.870 61.300 0.030 0.000 1.421 155 I CB -0.482 37.465 38.000 -0.089 0.000 1.079 155 I HN 0.172 nan 8.210 nan 0.000 0.431 156 A N -0.176 122.707 122.820 0.105 0.000 1.897 156 A HA -0.189 4.131 4.320 0.000 0.000 0.215 156 A C 1.901 179.578 177.584 0.155 0.000 1.181 156 A CA 1.891 54.032 52.037 0.173 0.000 0.620 156 A CB -0.932 18.295 19.000 0.378 0.000 0.821 156 A HN 0.455 nan 8.150 nan 0.000 0.443 157 D N -0.377 120.101 120.400 0.130 0.000 2.309 157 D HA -0.075 4.565 4.640 0.000 0.000 0.212 157 D C 1.799 178.165 176.300 0.110 0.000 0.968 157 D CA 1.191 55.261 54.000 0.116 0.000 0.882 157 D CB -0.049 40.800 40.800 0.082 0.000 0.918 157 D HN 0.508 nan 8.370 nan 0.000 0.503 158 K N -0.406 120.061 120.400 0.112 0.000 2.166 158 K HA 0.150 4.470 4.320 0.000 0.000 0.201 158 K C 1.684 178.346 176.600 0.104 0.000 1.052 158 K CA 0.469 56.822 56.287 0.110 0.000 0.969 158 K CB 0.356 32.935 32.500 0.133 0.000 0.761 158 K HN -0.087 nan 8.250 nan 0.000 0.459 159 S N 1.540 117.302 115.700 0.103 0.000 2.562 159 S HA -0.015 4.455 4.470 0.000 0.000 0.221 159 S C 0.269 174.922 174.600 0.088 0.000 0.975 159 S CA 0.284 58.537 58.200 0.088 0.000 0.918 159 S CB -0.150 63.097 63.200 0.078 0.000 0.772 159 S HN 0.291 nan 8.310 nan 0.000 0.531 160 K N 2.401 122.869 120.400 0.113 0.000 2.126 160 K HA 0.405 4.725 4.320 0.000 0.000 0.257 160 K C -2.868 173.820 176.600 0.146 0.000 1.007 160 K CA -1.610 54.755 56.287 0.129 0.000 0.928 160 K CB -0.184 32.419 32.500 0.173 0.000 1.013 160 K HN -0.084 nan 8.250 nan 0.000 0.473 161 P HA 0.062 nan 4.420 nan 0.000 0.279 161 P C -0.530 176.762 177.300 -0.012 0.000 1.252 161 P CA -0.381 62.730 63.100 0.018 0.000 0.811 161 P CB 0.541 32.091 31.700 -0.251 0.000 1.035 162 N N -0.831 117.878 118.700 0.014 0.000 2.725 162 N HA -0.118 4.622 4.740 0.000 0.000 0.249 162 N C 0.181 175.699 175.510 0.013 0.000 1.103 162 N CA 1.216 54.269 53.050 0.005 0.000 0.707 162 N CB -1.353 37.123 38.487 -0.018 0.000 1.043 162 N HN 0.763 nan 8.380 nan 0.000 0.553 163 G N -0.053 108.766 108.800 0.032 0.000 2.502 163 G HA2 0.616 4.576 3.960 0.000 0.000 0.305 163 G HA3 0.616 4.576 3.960 0.000 0.000 0.305 163 G C -0.299 174.620 174.900 0.033 0.000 1.190 163 G CA -0.568 44.553 45.100 0.036 0.000 0.933 163 G HN 0.254 nan 8.290 nan 0.000 0.503 164 L N 1.539 122.780 121.223 0.031 0.000 2.529 164 L HA 0.505 4.845 4.340 0.000 0.000 0.258 164 L C 0.512 177.401 176.870 0.031 0.000 1.032 164 L CA -0.679 54.174 54.840 0.022 0.000 0.899 164 L CB 0.730 42.792 42.059 0.005 0.000 1.174 164 L HN 0.706 nan 8.230 nan 0.000 0.458 165 G N 2.926 111.752 108.800 0.044 0.000 2.444 165 G HA2 0.566 4.526 3.960 0.000 0.000 0.268 165 G HA3 0.566 4.526 3.960 0.000 0.000 0.268 165 G C -0.914 174.006 174.900 0.033 0.000 1.203 165 G CA -0.238 44.888 45.100 0.044 0.000 0.835 165 G HN 0.334 nan 8.290 nan 0.000 0.543 166 V N 1.726 121.660 119.914 0.034 0.000 3.012 166 V HA 0.565 4.685 4.120 0.000 0.000 0.307 166 V C -0.545 175.577 176.094 0.047 0.000 1.166 166 V CA -0.609 61.735 62.300 0.073 0.000 0.974 166 V CB 2.105 33.988 31.823 0.100 0.000 1.040 166 V HN 0.715 nan 8.190 nan 0.000 0.428 167 I N 2.830 123.464 120.570 0.106 0.000 2.599 167 I HA 0.443 4.613 4.170 0.000 0.000 0.285 167 I C -0.131 175.958 176.117 -0.047 0.000 1.168 167 I CA -0.508 60.766 61.300 -0.043 0.000 1.060 167 I CB 1.950 39.773 38.000 -0.296 0.000 1.249 167 I HN 0.541 nan 8.210 nan 0.000 0.442 168 R N 5.390 125.786 120.500 -0.173 0.000 2.577 168 R HA 0.302 4.642 4.340 0.000 0.000 0.269 168 R C -1.879 174.103 176.300 -0.531 0.000 1.084 168 R CA -1.502 54.213 56.100 -0.642 0.000 1.163 168 R CB 0.398 30.522 30.300 -0.293 0.000 1.100 168 R HN 0.234 nan 8.270 nan 0.000 0.547 169 P HA -0.046 nan 4.420 nan 0.000 0.259 169 P C 0.485 177.672 177.300 -0.189 0.000 1.307 169 P CA 0.931 63.827 63.100 -0.341 0.000 0.768 169 P CB 0.154 31.660 31.700 -0.323 0.000 1.199 170 T N -4.857 109.598 114.554 -0.166 0.000 2.964 170 T HA 0.027 4.377 4.350 0.000 0.000 0.250 170 T C 1.250 175.922 174.700 -0.047 0.000 0.982 170 T CA -0.134 61.915 62.100 -0.085 0.000 0.959 170 T CB -0.372 68.454 68.868 -0.070 0.000 1.141 170 T HN 0.199 nan 8.240 nan 0.000 0.494 171 E N 1.684 121.853 120.200 -0.051 0.000 2.463 171 E HA 0.242 4.592 4.350 0.000 0.000 0.193 171 E C 1.310 177.941 176.600 0.052 0.000 1.041 171 E CA -0.089 56.318 56.400 0.012 0.000 0.879 171 E CB -0.052 29.666 29.700 0.029 0.000 0.997 171 E HN 0.291 nan 8.360 nan 0.000 0.478 172 V N 2.450 122.366 119.914 0.002 0.000 2.244 172 V HA -0.338 3.783 4.120 0.000 0.000 0.244 172 V C 2.855 179.006 176.094 0.094 0.000 1.042 172 V CA 2.463 64.786 62.300 0.038 0.000 1.006 172 V CB -0.835 30.974 31.823 -0.023 0.000 0.641 172 V HN 0.475 nan 8.190 nan 0.000 0.446 173 Q N 0.006 119.833 119.800 0.046 0.000 2.062 173 Q HA -0.333 4.007 4.340 0.000 0.000 0.209 173 Q C 1.914 177.944 176.000 0.050 0.000 0.996 173 Q CA 2.558 58.384 55.803 0.038 0.000 0.859 173 Q CB -0.751 27.996 28.738 0.015 0.000 0.920 173 Q HN 0.606 nan 8.270 nan 0.000 0.415 174 D N -0.182 120.252 120.400 0.057 0.000 2.088 174 D HA -0.163 4.477 4.640 0.000 0.000 0.191 174 D C 1.723 178.065 176.300 0.070 0.000 0.992 174 D CA 1.433 55.466 54.000 0.054 0.000 0.831 174 D CB -0.309 40.527 40.800 0.061 0.000 0.973 174 D HN 0.276 nan 8.370 nan 0.000 0.447 175 F N 1.748 121.690 119.950 -0.014 0.000 2.027 175 F HA -0.257 4.270 4.527 0.000 0.000 0.297 175 F C 2.484 178.275 175.800 -0.015 0.000 1.129 175 F CA 1.512 59.507 58.000 -0.009 0.000 1.195 175 F CB -0.728 38.270 39.000 -0.004 0.000 0.960 175 F HN -0.061 nan 8.300 nan 0.000 0.485 176 L N 0.167 121.461 121.223 0.119 0.000 2.137 176 L HA -0.341 3.999 4.340 0.000 0.000 0.213 176 L C 2.388 179.198 176.870 -0.099 0.000 1.085 176 L CA 1.452 56.296 54.840 0.007 0.000 0.760 176 L CB -0.905 41.198 42.059 0.074 0.000 0.893 176 L HN 0.357 nan 8.230 nan 0.000 0.434 177 N N 0.352 119.002 118.700 -0.083 0.000 2.062 177 N HA -0.173 4.567 4.740 0.000 0.000 0.191 177 N C 1.432 176.862 175.510 -0.132 0.000 1.042 177 N CA 1.407 54.406 53.050 -0.085 0.000 0.845 177 N CB -0.073 38.382 38.487 -0.053 0.000 1.024 177 N HN 0.425 nan 8.380 nan 0.000 0.424 178 E N 0.577 120.672 120.200 -0.176 0.000 2.526 178 E HA -0.029 4.321 4.350 0.000 0.000 0.198 178 E C -0.202 176.228 176.600 -0.283 0.000 1.091 178 E CA -0.216 56.066 56.400 -0.197 0.000 0.880 178 E CB 0.039 29.635 29.700 -0.174 0.000 0.873 178 E HN 0.130 nan 8.360 nan 0.000 0.527 179 L N 2.386 123.402 121.223 -0.344 0.000 2.385 179 L HA 0.063 4.403 4.340 0.000 0.000 0.281 179 L C -0.252 176.499 176.870 -0.198 0.000 1.106 179 L CA -0.063 54.561 54.840 -0.360 0.000 0.856 179 L CB 0.303 42.135 42.059 -0.378 0.000 1.186 179 L HN -0.117 nan 8.230 nan 0.000 0.453 180 D N 4.500 124.806 120.400 -0.157 0.000 2.423 180 D HA -0.033 4.607 4.640 0.000 0.000 0.238 180 D C 1.545 177.791 176.300 -0.090 0.000 1.142 180 D CA -0.134 53.805 54.000 -0.103 0.000 0.884 180 D CB 1.079 41.834 40.800 -0.075 0.000 1.199 180 D HN 0.390 nan 8.370 nan 0.000 0.438 181 I N 1.875 122.398 120.570 -0.078 0.000 2.208 181 I HA -0.275 3.895 4.170 0.000 0.000 0.245 181 I C 2.371 178.454 176.117 -0.057 0.000 1.097 181 I CA 1.731 62.986 61.300 -0.075 0.000 1.363 181 I CB -1.525 36.437 38.000 -0.064 0.000 1.051 181 I HN 0.525 nan 8.210 nan 0.000 0.413 182 D N 0.632 121.006 120.400 -0.043 0.000 2.271 182 D HA -0.203 4.437 4.640 0.000 0.000 0.207 182 D C 1.562 177.852 176.300 -0.017 0.000 0.983 182 D CA 1.204 55.188 54.000 -0.027 0.000 0.878 182 D CB -0.579 40.207 40.800 -0.023 0.000 0.920 182 D HN 0.604 nan 8.370 nan 0.000 0.479 183 E N -0.941 119.246 120.200 -0.022 0.000 2.411 183 E HA 0.353 4.703 4.350 0.000 0.000 0.204 183 E C -0.385 176.218 176.600 0.005 0.000 1.059 183 E CA -0.265 56.135 56.400 -0.000 0.000 1.112 183 E CB 0.658 30.362 29.700 0.007 0.000 1.168 183 E HN 0.573 nan 8.360 nan 0.000 0.445 184 I N 2.190 122.753 120.570 -0.011 0.000 2.382 184 I HA 0.269 4.439 4.170 0.000 0.000 0.285 184 I C -2.357 173.787 176.117 0.045 0.000 1.007 184 I CA -2.651 58.641 61.300 -0.013 0.000 1.142 184 I CB 1.388 39.324 38.000 -0.107 0.000 1.289 184 I HN -0.217 nan 8.210 nan 0.000 0.453 185 P HA 0.013 nan 4.420 nan 0.000 0.264 185 P C 0.940 178.340 177.300 0.167 0.000 1.179 185 P CA 0.913 64.073 63.100 0.099 0.000 0.763 185 P CB 0.603 32.353 31.700 0.084 0.000 0.806 186 G N 2.207 111.064 108.800 0.095 0.000 2.383 186 G HA2 -0.225 3.735 3.960 0.000 0.000 0.229 186 G HA3 -0.225 3.735 3.960 0.000 0.000 0.229 186 G C 0.160 175.120 174.900 0.100 0.000 1.089 186 G CA -0.314 44.839 45.100 0.088 0.000 0.640 186 G HN 0.516 nan 8.290 nan 0.000 0.510 187 I N 3.584 124.222 120.570 0.113 0.000 2.505 187 I HA 0.406 4.576 4.170 0.000 0.000 0.287 187 I C 1.652 177.789 176.117 0.033 0.000 1.104 187 I CA 0.088 61.424 61.300 0.061 0.000 1.387 187 I CB -0.151 37.865 38.000 0.026 0.000 1.404 187 I HN 0.289 nan 8.210 nan 0.000 0.528 188 G N 4.373 113.187 108.800 0.024 0.000 2.636 188 G HA2 0.192 4.152 3.960 0.000 0.000 0.246 188 G HA3 0.192 4.152 3.960 0.000 0.000 0.246 188 G C 1.018 175.921 174.900 0.006 0.000 1.216 188 G CA 0.175 45.283 45.100 0.013 0.000 0.854 188 G HN 0.741 nan 8.290 nan 0.000 0.572 189 S N -0.098 115.603 115.700 0.003 0.000 2.355 189 S HA -0.161 4.309 4.470 0.000 0.000 0.222 189 S C 2.296 176.894 174.600 -0.004 0.000 1.031 189 S CA 1.458 59.657 58.200 -0.002 0.000 0.993 189 S CB -0.502 62.696 63.200 -0.003 0.000 0.859 189 S HN 0.317 nan 8.310 nan 0.000 0.453 190 V N 2.121 122.033 119.914 -0.003 0.000 2.332 190 V HA -0.128 3.992 4.120 0.000 0.000 0.248 190 V C 2.558 178.647 176.094 -0.007 0.000 1.055 190 V CA 1.867 64.163 62.300 -0.005 0.000 1.038 190 V CB -1.021 30.800 31.823 -0.004 0.000 0.651 190 V HN 0.501 nan 8.190 nan 0.000 0.450 191 L N 0.984 122.204 121.223 -0.005 0.000 2.027 191 L HA -0.029 4.311 4.340 0.000 0.000 0.206 191 L C 2.403 179.265 176.870 -0.013 0.000 1.074 191 L CA 2.386 57.221 54.840 -0.008 0.000 0.745 191 L CB -0.924 41.133 42.059 -0.002 0.000 0.898 191 L HN 0.200 nan 8.230 nan 0.000 0.433 192 A N -0.539 122.274 122.820 -0.012 0.000 2.015 192 A HA -0.166 4.154 4.320 0.000 0.000 0.219 192 A C 2.423 179.995 177.584 -0.019 0.000 1.163 192 A CA 1.283 53.308 52.037 -0.019 0.000 0.646 192 A CB -0.665 18.325 19.000 -0.018 0.000 0.806 192 A HN 0.466 nan 8.150 nan 0.000 0.448 193 R N -0.185 120.306 120.500 -0.015 0.000 2.236 193 R HA -0.047 4.293 4.340 0.000 0.000 0.208 193 R C 1.959 178.249 176.300 -0.016 0.000 1.036 193 R CA 1.376 57.467 56.100 -0.015 0.000 1.001 193 R CB -0.313 29.980 30.300 -0.012 0.000 0.896 193 R HN 0.458 nan 8.270 nan 0.000 0.464 194 R N 0.299 120.788 120.500 -0.017 0.000 2.087 194 R HA 0.151 4.491 4.340 0.000 0.000 0.216 194 R C 2.345 178.632 176.300 -0.022 0.000 1.114 194 R CA 0.943 57.032 56.100 -0.019 0.000 1.002 194 R CB -0.727 29.562 30.300 -0.018 0.000 0.903 194 R HN 0.188 nan 8.270 nan 0.000 0.445 195 L N 1.063 122.271 121.223 -0.025 0.000 2.013 195 L HA -0.241 4.099 4.340 0.000 0.000 0.212 195 L C 1.894 178.746 176.870 -0.029 0.000 1.073 195 L CA 1.660 56.481 54.840 -0.030 0.000 0.753 195 L CB -0.754 41.284 42.059 -0.034 0.000 0.890 195 L HN 0.310 nan 8.230 nan 0.000 0.432 196 N N 0.174 118.858 118.700 -0.028 0.000 2.094 196 N HA -0.218 4.522 4.740 0.000 0.000 0.191 196 N C 1.728 177.223 175.510 -0.024 0.000 1.023 196 N CA 1.535 54.569 53.050 -0.027 0.000 0.857 196 N CB -0.219 38.253 38.487 -0.025 0.000 1.013 196 N HN 0.460 nan 8.380 nan 0.000 0.426 197 E N 0.671 120.858 120.200 -0.021 0.000 2.031 197 E HA -0.048 4.302 4.350 0.000 0.000 0.193 197 E C 1.463 178.051 176.600 -0.020 0.000 0.994 197 E CA 0.553 56.941 56.400 -0.019 0.000 0.800 197 E CB -0.186 29.503 29.700 -0.017 0.000 0.752 197 E HN 0.274 nan 8.360 nan 0.000 0.447 198 L N 0.385 121.595 121.223 -0.022 0.000 2.834 198 L HA -0.017 4.323 4.340 0.000 0.000 0.252 198 L C 1.102 177.958 176.870 -0.023 0.000 1.152 198 L CA 0.517 55.343 54.840 -0.023 0.000 0.898 198 L CB -0.728 41.315 42.059 -0.026 0.000 1.078 198 L HN 0.440 nan 8.230 nan 0.000 0.439 199 G N 0.378 109.164 108.800 -0.023 0.000 2.157 199 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 199 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 199 G C 0.175 175.059 174.900 -0.027 0.000 0.979 199 G CA -0.320 44.766 45.100 -0.023 0.000 0.650 199 G HN 0.341 nan 8.290 nan 0.000 0.529 200 I N 1.009 121.560 120.570 -0.031 0.000 2.337 200 I HA 0.312 4.482 4.170 0.000 0.000 0.285 200 I C 1.027 177.120 176.117 -0.040 0.000 1.041 200 I CA -0.777 60.501 61.300 -0.036 0.000 1.199 200 I CB 1.381 39.357 38.000 -0.039 0.000 1.370 200 I HN -0.035 nan 8.210 nan 0.000 0.470 201 Q N 4.426 124.201 119.800 -0.042 0.000 2.389 201 Q HA 0.150 4.490 4.340 0.000 0.000 0.201 201 Q C 1.115 177.080 176.000 -0.058 0.000 0.956 201 Q CA 0.924 56.699 55.803 -0.046 0.000 0.871 201 Q CB 0.143 28.857 28.738 -0.041 0.000 0.990 201 Q HN 0.684 nan 8.270 nan 0.000 0.554 202 K N 0.612 120.974 120.400 -0.063 0.000 2.177 202 K HA 0.321 4.641 4.320 0.000 0.000 0.238 202 K C 0.926 177.476 176.600 -0.083 0.000 1.015 202 K CA -0.249 55.989 56.287 -0.082 0.000 0.922 202 K CB -0.165 32.285 32.500 -0.083 0.000 1.127 202 K HN 0.055 nan 8.250 nan 0.000 0.469 203 L N 0.860 122.023 121.223 -0.099 0.000 2.093 203 L HA -0.041 4.300 4.340 0.000 0.000 0.208 203 L C 2.682 179.509 176.870 -0.072 0.000 1.085 203 L CA 2.154 56.936 54.840 -0.097 0.000 0.755 203 L CB -0.463 41.529 42.059 -0.112 0.000 0.904 203 L HN 0.852 nan 8.230 nan 0.000 0.435 204 R N -1.212 119.249 120.500 -0.065 0.000 2.159 204 R HA -0.161 4.179 4.340 0.000 0.000 0.237 204 R C 1.074 177.351 176.300 -0.037 0.000 1.131 204 R CA 1.547 57.619 56.100 -0.046 0.000 0.982 204 R CB -1.112 29.162 30.300 -0.044 0.000 0.868 204 R HN 0.272 nan 8.270 nan 0.000 0.453 205 D N 0.822 121.197 120.400 -0.042 0.000 2.403 205 D HA -0.034 4.606 4.640 0.000 0.000 0.227 205 D C 1.475 177.759 176.300 -0.026 0.000 0.995 205 D CA 0.736 54.717 54.000 -0.033 0.000 0.928 205 D CB 0.035 40.813 40.800 -0.037 0.000 0.887 205 D HN 0.435 nan 8.370 nan 0.000 0.529 206 I N -0.089 120.465 120.570 -0.027 0.000 3.645 206 I HA -0.071 4.099 4.170 0.000 0.000 0.300 206 I C 2.720 178.840 176.117 0.005 0.000 1.260 206 I CA 0.037 61.330 61.300 -0.012 0.000 1.365 206 I CB -0.052 37.937 38.000 -0.018 0.000 1.077 206 I HN 0.019 nan 8.210 nan 0.000 0.439 207 L N -0.041 121.179 121.223 -0.005 0.000 2.127 207 L HA 0.032 4.372 4.340 0.000 0.000 0.211 207 L C 1.538 178.412 176.870 0.007 0.000 1.089 207 L CA 2.218 57.059 54.840 0.000 0.000 0.757 207 L CB -1.750 40.304 42.059 -0.008 0.000 0.899 207 L HN 0.453 nan 8.230 nan 0.000 0.434 208 S N -0.572 115.129 115.700 0.003 0.000 2.516 208 S HA 0.669 5.139 4.470 0.000 0.000 0.268 208 S C 0.476 175.080 174.600 0.007 0.000 1.251 208 S CA 0.213 58.416 58.200 0.005 0.000 1.153 208 S CB 0.200 63.399 63.200 -0.002 0.000 1.009 208 S HN 1.162 nan 8.310 nan 0.000 0.479 209 K N 1.396 121.809 120.400 0.020 0.000 2.850 209 K HA 0.450 4.770 4.320 0.000 0.000 0.175 209 K C 0.630 177.249 176.600 0.031 0.000 1.137 209 K CA 0.401 56.698 56.287 0.016 0.000 1.125 209 K CB -1.168 31.337 32.500 0.008 0.000 0.766 209 K HN 0.534 nan 8.250 nan 0.000 0.438 210 N N -1.210 117.517 118.700 0.045 0.000 1.964 210 N HA -0.283 4.457 4.740 0.000 0.000 0.221 210 N C 0.275 175.868 175.510 0.139 0.000 0.848 210 N CA 2.893 55.980 53.050 0.061 0.000 3.585 210 N CB -1.210 37.295 38.487 0.030 0.000 0.745 210 N HN 1.614 nan 8.380 nan 0.000 0.357 211 Y N -0.812 119.484 120.300 -0.006 0.000 2.662 211 Y HA -0.246 4.304 4.550 0.000 0.000 0.310 211 Y C 0.176 176.075 175.900 -0.002 0.000 1.007 211 Y CA 0.399 58.497 58.100 -0.003 0.000 1.236 211 Y CB -1.230 37.229 38.460 -0.000 0.000 2.272 211 Y HN 0.384 nan 8.280 nan 0.000 0.470 212 N N 2.184 120.360 118.700 -0.873 0.000 3.024 212 N HA -0.138 4.602 4.740 0.000 0.000 0.296 212 N C 0.270 175.673 175.510 -0.178 0.000 1.053 212 N CA 2.322 55.092 53.050 -0.468 0.000 0.866 212 N CB -0.721 37.666 38.487 -0.167 0.000 0.929 212 N HN 1.028 nan 8.380 nan 0.000 0.619 213 E N 0.129 120.216 120.200 -0.188 0.000 2.267 213 E HA 0.055 4.405 4.350 0.000 0.000 0.186 213 E C 1.181 177.705 176.600 -0.126 0.000 0.954 213 E CA 0.359 56.699 56.400 -0.100 0.000 1.414 213 E CB -0.698 28.970 29.700 -0.054 0.000 2.698 213 E HN 0.333 nan 8.360 nan 0.000 0.927 214 L N -0.560 120.535 121.223 -0.214 0.000 2.500 214 L HA 0.418 4.758 4.340 0.000 0.000 0.219 214 L C 2.624 179.333 176.870 -0.268 0.000 1.057 214 L CA 1.812 56.524 54.840 -0.213 0.000 0.854 214 L CB 0.762 42.698 42.059 -0.204 0.000 1.078 214 L HN 0.367 nan 8.230 nan 0.000 0.480 215 E N 0.795 120.741 120.200 -0.423 0.000 2.216 215 E HA -0.247 4.103 4.350 0.000 0.000 0.192 215 E C 2.092 178.591 176.600 -0.168 0.000 0.988 215 E CA 1.176 57.373 56.400 -0.338 0.000 0.834 215 E CB -0.467 28.962 29.700 -0.452 0.000 0.772 215 E HN 0.526 nan 8.360 nan 0.000 0.479 216 K N -0.299 120.012 120.400 -0.148 0.000 2.148 216 K HA -0.028 4.292 4.320 0.000 0.000 0.204 216 K C 1.999 178.558 176.600 -0.068 0.000 1.050 216 K CA 1.311 57.546 56.287 -0.087 0.000 0.942 216 K CB -0.213 32.242 32.500 -0.075 0.000 0.724 216 K HN 0.440 nan 8.250 nan 0.000 0.446 217 I N 0.855 121.378 120.570 -0.078 0.000 2.490 217 I HA -0.086 4.084 4.170 0.000 0.000 0.234 217 I C 2.897 178.986 176.117 -0.048 0.000 1.066 217 I CA 1.369 62.635 61.300 -0.056 0.000 1.405 217 I CB -0.929 37.036 38.000 -0.057 0.000 1.191 217 I HN 0.307 nan 8.210 nan 0.000 0.433 218 T N -0.440 114.079 114.554 -0.058 0.000 2.597 218 T HA -0.077 4.273 4.350 0.000 0.000 0.267 218 T C 1.730 176.419 174.700 -0.019 0.000 1.053 218 T CA 2.809 64.888 62.100 -0.034 0.000 1.165 218 T CB -0.749 68.096 68.868 -0.038 0.000 0.863 218 T HN 0.638 nan 8.240 nan 0.000 0.427 219 G N -0.716 108.064 108.800 -0.033 0.000 2.367 219 G HA2 0.028 3.988 3.960 0.000 0.000 0.181 219 G HA3 0.028 3.988 3.960 0.000 0.000 0.181 219 G C 0.732 175.634 174.900 0.003 0.000 1.000 219 G CA 0.781 45.873 45.100 -0.012 0.000 0.693 219 G HN 0.941 nan 8.290 nan 0.000 0.480 220 K N -1.746 118.657 120.400 0.006 0.000 3.030 220 K HA -0.232 4.088 4.320 0.000 0.000 0.384 220 K C 2.164 178.830 176.600 0.110 0.000 0.560 220 K CA 2.543 58.869 56.287 0.065 0.000 1.690 220 K CB -1.721 30.824 32.500 0.074 0.000 1.009 220 K HN 1.474 nan 8.250 nan 0.000 0.444 221 A N 0.628 123.496 122.820 0.080 0.000 1.845 221 A HA -0.177 4.143 4.320 0.000 0.000 0.215 221 A C 1.703 179.366 177.584 0.131 0.000 1.195 221 A CA 2.109 54.198 52.037 0.086 0.000 0.616 221 A CB -0.410 18.619 19.000 0.048 0.000 0.832 221 A HN 0.440 nan 8.150 nan 0.000 0.443 222 K N -0.194 120.284 120.400 0.130 0.000 2.217 222 K HA 0.121 4.441 4.320 0.000 0.000 0.202 222 K C 2.168 178.863 176.600 0.159 0.000 1.051 222 K CA 0.793 57.205 56.287 0.209 0.000 0.952 222 K CB -0.265 32.332 32.500 0.162 0.000 0.736 222 K HN 0.418 nan 8.250 nan 0.000 0.453 223 A N 1.573 124.459 122.820 0.111 0.000 1.940 223 A HA -0.138 4.182 4.320 0.000 0.000 0.219 223 A C 2.067 179.791 177.584 0.233 0.000 1.176 223 A CA 1.260 53.362 52.037 0.108 0.000 0.631 223 A CB -0.494 18.513 19.000 0.012 0.000 0.814 223 A HN 0.170 nan 8.150 nan 0.000 0.446 224 L N -2.227 119.140 121.223 0.241 0.000 2.127 224 L HA -0.091 4.249 4.340 0.000 0.000 0.203 224 L C 2.576 179.577 176.870 0.220 0.000 1.080 224 L CA 1.289 56.262 54.840 0.221 0.000 0.768 224 L CB -0.599 41.574 42.059 0.189 0.000 0.924 224 L HN 0.589 nan 8.230 nan 0.000 0.444 225 Y N 1.312 121.647 120.300 0.057 0.000 2.081 225 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 225 Y C 2.280 178.118 175.900 -0.103 0.000 1.163 225 Y CA 1.583 59.653 58.100 -0.049 0.000 1.135 225 Y CB -0.685 37.716 38.460 -0.099 0.000 0.970 225 Y HN 0.011 nan 8.280 nan 0.000 0.498 226 L N -0.672 120.431 121.223 -0.200 0.000 2.083 226 L HA -0.235 4.105 4.340 0.000 0.000 0.209 226 L C 2.692 179.489 176.870 -0.123 0.000 1.083 226 L CA 1.199 55.861 54.840 -0.296 0.000 0.752 226 L CB -0.671 41.278 42.059 -0.183 0.000 0.899 226 L HN 0.286 nan 8.230 nan 0.000 0.433 227 L N -0.307 120.916 121.223 -0.000 0.000 1.994 227 L HA -0.249 4.091 4.340 0.000 0.000 0.208 227 L C 2.751 179.637 176.870 0.026 0.000 1.071 227 L CA 1.598 56.459 54.840 0.035 0.000 0.745 227 L CB -0.263 41.848 42.059 0.086 0.000 0.892 227 L HN 0.194 nan 8.230 nan 0.000 0.431 228 K N -0.618 119.823 120.400 0.069 0.000 2.026 228 K HA -0.229 4.092 4.320 0.000 0.000 0.208 228 K C 1.998 178.650 176.600 0.088 0.000 1.048 228 K CA 1.333 57.689 56.287 0.115 0.000 0.929 228 K CB -0.452 32.200 32.500 0.252 0.000 0.713 228 K HN 0.093 nan 8.250 nan 0.000 0.439 229 L N 1.515 122.740 121.223 0.003 0.000 2.013 229 L HA -0.198 4.142 4.340 0.000 0.000 0.212 229 L C 2.276 179.123 176.870 -0.038 0.000 1.073 229 L CA 1.969 56.771 54.840 -0.064 0.000 0.753 229 L CB -0.725 41.139 42.059 -0.325 0.000 0.890 229 L HN 0.185 nan 8.230 nan 0.000 0.432 230 A N -1.616 121.164 122.820 -0.066 0.000 2.084 230 A HA -0.257 4.063 4.320 0.000 0.000 0.221 230 A C 2.077 179.655 177.584 -0.009 0.000 1.161 230 A CA 2.040 54.051 52.037 -0.044 0.000 0.653 230 A CB -0.469 18.502 19.000 -0.048 0.000 0.802 230 A HN 0.724 nan 8.150 nan 0.000 0.457 231 Q N -2.031 117.775 119.800 0.010 0.000 2.217 231 Q HA 0.118 4.458 4.340 0.000 0.000 0.217 231 Q C -0.012 176.008 176.000 0.035 0.000 0.844 231 Q CA 0.003 55.817 55.803 0.019 0.000 0.957 231 Q CB 0.557 29.306 28.738 0.018 0.000 1.127 231 Q HN 0.602 nan 8.270 nan 0.000 0.503 232 N N 0.609 119.339 118.700 0.051 0.000 2.738 232 N HA -0.202 4.538 4.740 0.000 0.000 0.249 232 N C -0.805 174.751 175.510 0.077 0.000 1.047 232 N CA 1.413 54.505 53.050 0.070 0.000 0.707 232 N CB -1.097 37.421 38.487 0.051 0.000 0.937 232 N HN 0.319 nan 8.380 nan 0.000 0.545 233 K N 0.274 120.736 120.400 0.103 0.000 3.045 233 K HA 0.318 4.638 4.320 0.000 0.000 0.211 233 K C -0.286 176.402 176.600 0.147 0.000 1.141 233 K CA -0.038 56.303 56.287 0.089 0.000 1.036 233 K CB -0.228 32.308 32.500 0.061 0.000 0.851 233 K HN 0.455 nan 8.250 nan 0.000 0.462 234 Y N 0.310 120.629 120.300 0.033 0.000 2.666 234 Y HA 0.459 5.009 4.550 0.000 0.000 0.264 234 Y C 0.953 176.869 175.900 0.027 0.000 1.054 234 Y CA -0.322 57.807 58.100 0.048 0.000 1.121 234 Y CB 0.661 39.181 38.460 0.100 0.000 1.190 234 Y HN 0.294 nan 8.280 nan 0.000 0.587 235 S N 1.353 117.051 115.700 -0.003 0.000 3.869 235 S HA 0.518 4.988 4.470 0.000 0.000 0.241 235 S C 0.572 175.115 174.600 -0.095 0.000 1.363 235 S CA 0.202 58.388 58.200 -0.023 0.000 0.894 235 S CB -0.741 62.464 63.200 0.008 0.000 1.519 235 S HN 0.593 nan 8.310 nan 0.000 0.470 236 E N 2.064 122.164 120.200 -0.167 0.000 2.373 236 E HA 0.620 4.970 4.350 0.000 0.000 0.263 236 E C -2.906 173.630 176.600 -0.108 0.000 1.073 236 E CA -1.743 54.554 56.400 -0.171 0.000 0.894 236 E CB -0.498 29.055 29.700 -0.245 0.000 1.008 236 E HN 0.526 nan 8.360 nan 0.000 0.420 237 P HA 0.369 nan 4.420 nan 0.000 0.290 237 P C -0.915 176.347 177.300 -0.063 0.000 1.275 237 P CA -0.739 62.328 63.100 -0.055 0.000 0.841 237 P CB 1.564 33.240 31.700 -0.039 0.000 1.042 238 V N 2.864 122.757 119.914 -0.034 0.000 2.446 238 V HA 0.037 4.157 4.120 0.000 0.000 0.276 238 V C 0.680 176.767 176.094 -0.011 0.000 1.030 238 V CA 0.278 62.564 62.300 -0.024 0.000 1.033 238 V CB -0.376 31.471 31.823 0.039 0.000 0.993 238 V HN 0.546 nan 8.190 nan 0.000 0.477 239 E N 3.537 123.725 120.200 -0.021 0.000 2.319 239 E HA 0.194 4.544 4.350 0.000 0.000 0.268 239 E C 0.445 177.049 176.600 0.007 0.000 1.050 239 E CA -0.440 55.954 56.400 -0.011 0.000 0.878 239 E CB 0.549 30.236 29.700 -0.021 0.000 1.066 239 E HN 0.509 nan 8.360 nan 0.000 0.406 240 N N 2.830 121.534 118.700 0.006 0.000 3.303 240 N HA 0.005 4.745 4.740 0.000 0.000 0.304 240 N C -1.268 174.243 175.510 0.001 0.000 1.302 240 N CA 0.057 53.112 53.050 0.010 0.000 1.213 240 N CB -0.210 38.282 38.487 0.007 0.000 1.481 240 N HN 0.394 nan 8.380 nan 0.000 0.546 241 K N -1.563 118.838 120.400 0.002 0.000 2.400 241 K HA 0.467 4.787 4.320 0.000 0.000 0.246 241 K C -1.033 175.562 176.600 -0.008 0.000 0.995 241 K CA -0.873 55.409 56.287 -0.009 0.000 0.840 241 K CB 1.485 33.977 32.500 -0.014 0.000 1.293 241 K HN -0.086 nan 8.250 nan 0.000 0.445 242 S N 1.142 116.824 115.700 -0.029 0.000 2.669 242 S HA 0.259 4.729 4.470 0.000 0.000 0.315 242 S C -0.386 174.183 174.600 -0.052 0.000 1.106 242 S CA -0.806 57.371 58.200 -0.038 0.000 1.107 242 S CB 0.660 63.822 63.200 -0.064 0.000 0.990 242 S HN 0.678 nan 8.310 nan 0.000 0.471 243 K N 4.157 124.543 120.400 -0.022 0.000 2.706 243 K HA 0.223 4.543 4.320 0.000 0.000 0.217 243 K C -0.336 176.252 176.600 -0.020 0.000 1.019 243 K CA 0.332 56.611 56.287 -0.014 0.000 1.181 243 K CB -0.294 32.214 32.500 0.014 0.000 0.940 243 K HN 0.625 nan 8.250 nan 0.000 0.491 244 I N 2.418 122.951 120.570 -0.062 0.000 2.337 244 I HA 0.167 4.337 4.170 0.000 0.000 0.285 244 I C -2.272 173.772 176.117 -0.122 0.000 1.041 244 I CA -2.514 58.755 61.300 -0.051 0.000 1.199 244 I CB 0.957 38.943 38.000 -0.024 0.000 1.370 244 I HN -0.166 nan 8.210 nan 0.000 0.470 245 P HA -0.006 nan 4.420 nan 0.000 0.269 245 P C -0.973 176.457 177.300 0.216 0.000 1.205 245 P CA 0.498 63.628 63.100 0.049 0.000 0.780 245 P CB 0.345 32.106 31.700 0.100 0.000 0.858 246 H N -0.583 118.519 119.070 0.053 0.000 2.954 246 H HA 0.695 5.251 4.556 -0.000 0.000 0.361 246 H C 0.153 175.533 175.328 0.087 0.000 1.122 246 H CA -0.629 55.455 56.048 0.060 0.000 1.217 246 H CB 1.782 31.561 29.762 0.029 0.000 1.776 246 H HN 0.547 nan 8.280 nan 0.000 0.533 247 G N 0.976 109.912 108.800 0.227 0.000 2.694 247 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 247 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 247 G C -1.458 173.592 174.900 0.251 0.000 1.386 247 G CA -0.809 44.436 45.100 0.243 0.000 0.872 247 G HN 0.419 nan 8.290 nan 0.000 0.475 248 R N -0.462 120.190 120.500 0.254 0.000 2.514 248 R HA 0.627 4.967 4.340 0.000 0.000 0.296 248 R C -2.013 174.445 176.300 0.264 0.000 1.012 248 R CA -0.877 55.373 56.100 0.250 0.000 0.897 248 R CB 0.562 30.951 30.300 0.149 0.000 1.184 248 R HN 0.455 nan 8.270 nan 0.000 0.440 249 Y N 3.474 123.803 120.300 0.048 0.000 2.567 249 Y HA 0.728 5.278 4.550 0.000 0.000 0.333 249 Y C -0.286 175.641 175.900 0.045 0.000 1.106 249 Y CA -1.001 57.125 58.100 0.044 0.000 1.157 249 Y CB 1.816 40.295 38.460 0.032 0.000 1.277 249 Y HN 0.396 nan 8.280 nan 0.000 0.490 250 L N 0.746 122.079 121.223 0.183 0.000 2.549 250 L HA 0.362 4.702 4.340 0.000 0.000 0.259 250 L C -0.893 176.004 176.870 0.044 0.000 0.934 250 L CA -0.715 54.199 54.840 0.123 0.000 0.865 250 L CB 2.605 44.763 42.059 0.165 0.000 1.352 250 L HN 0.518 nan 8.230 nan 0.000 0.410 251 T N 3.098 117.648 114.554 -0.008 0.000 2.856 251 T HA 0.528 4.878 4.350 0.000 0.000 0.292 251 T C 0.189 174.734 174.700 -0.257 0.000 0.980 251 T CA -0.287 61.761 62.100 -0.086 0.000 1.091 251 T CB 0.755 69.589 68.868 -0.056 0.000 0.936 251 T HN 0.233 nan 8.240 nan 0.000 0.503 252 L N 5.169 126.208 121.223 -0.307 0.000 2.468 252 L HA 0.286 4.626 4.340 0.000 0.000 0.254 252 L C -0.531 176.066 176.870 -0.455 0.000 1.171 252 L CA -1.776 52.747 54.840 -0.528 0.000 0.809 252 L CB 0.444 42.250 42.059 -0.421 0.000 1.155 252 L HN 0.500 nan 8.230 nan 0.000 0.473 253 P HA -0.111 nan 4.420 nan 0.000 0.216 253 P C -0.904 176.284 177.300 -0.186 0.000 1.153 253 P CA 1.502 64.387 63.100 -0.359 0.000 0.844 253 P CB 0.183 31.637 31.700 -0.410 0.000 0.787 254 Y N -1.194 119.053 120.300 -0.089 0.000 2.348 254 Y HA 0.373 4.923 4.550 -0.000 0.000 0.321 254 Y C -0.513 175.356 175.900 -0.052 0.000 1.163 254 Y CA -2.242 55.825 58.100 -0.054 0.000 1.070 254 Y CB -0.820 37.620 38.460 -0.034 0.000 1.250 254 Y HN -0.098 nan 8.280 nan 0.000 0.425 255 N N 2.430 121.152 118.700 0.036 0.000 2.412 255 N HA 0.379 5.119 4.740 0.000 0.000 0.254 255 N C -0.071 175.499 175.510 0.101 0.000 1.232 255 N CA 0.593 53.650 53.050 0.012 0.000 0.880 255 N CB 1.337 39.832 38.487 0.013 0.000 1.076 255 N HN 0.978 nan 8.380 nan 0.000 0.458 256 T N -1.489 113.103 114.554 0.063 0.000 2.630 256 T HA 0.391 4.741 4.350 0.000 0.000 0.300 256 T C -0.215 174.514 174.700 0.050 0.000 1.261 256 T CA -1.086 61.072 62.100 0.096 0.000 1.060 256 T CB 1.345 70.324 68.868 0.185 0.000 1.670 256 T HN 0.752 nan 8.240 nan 0.000 0.473 257 R N -0.674 119.859 120.500 0.055 0.000 2.592 257 R HA 0.490 4.830 4.340 0.000 0.000 0.439 257 R C -0.105 176.220 176.300 0.042 0.000 0.995 257 R CA 0.014 56.136 56.100 0.037 0.000 1.141 257 R CB -0.556 29.763 30.300 0.031 0.000 1.495 257 R HN 0.745 nan 8.270 nan 0.000 0.579 258 D N 1.474 121.910 120.400 0.061 0.000 2.317 258 D HA 0.431 5.071 4.640 0.000 0.000 0.252 258 D C 0.012 176.342 176.300 0.049 0.000 1.174 258 D CA -0.288 53.751 54.000 0.066 0.000 0.866 258 D CB 1.512 42.377 40.800 0.109 0.000 1.127 258 D HN 0.084 nan 8.370 nan 0.000 0.467 259 V N 3.024 122.960 119.914 0.037 0.000 2.567 259 V HA 0.423 4.543 4.120 0.000 0.000 0.289 259 V C 0.960 177.070 176.094 0.027 0.000 1.049 259 V CA -0.564 61.753 62.300 0.027 0.000 0.969 259 V CB 1.039 32.874 31.823 0.020 0.000 0.995 259 V HN 0.937 nan 8.190 nan 0.000 0.471 260 K N 2.352 122.764 120.400 0.019 0.000 3.203 260 K HA -0.125 4.195 4.320 0.000 0.000 0.270 260 K C -0.056 176.567 176.600 0.037 0.000 1.132 260 K CA 0.472 56.767 56.287 0.013 0.000 0.794 260 K CB -1.214 31.290 32.500 0.007 0.000 1.270 260 K HN 0.519 nan 8.250 nan 0.000 0.491 261 V N -1.200 118.746 119.914 0.054 0.000 3.339 261 V HA 0.040 4.160 4.120 0.000 0.000 0.201 261 V C 1.169 177.326 176.094 0.104 0.000 1.489 261 V CA 0.621 62.969 62.300 0.081 0.000 1.228 261 V CB 0.285 32.155 31.823 0.078 0.000 1.152 261 V HN 0.361 nan 8.190 nan 0.000 0.519 262 I N -0.155 120.450 120.570 0.059 0.000 2.852 262 I HA 0.024 4.194 4.170 0.000 0.000 0.264 262 I C 2.040 178.199 176.117 0.071 0.000 1.179 262 I CA 0.940 62.281 61.300 0.068 0.000 1.480 262 I CB 0.408 38.416 38.000 0.014 0.000 1.111 262 I HN 0.352 nan 8.210 nan 0.000 0.441 263 L N 2.259 123.496 121.223 0.024 0.000 1.971 263 L HA -0.106 4.234 4.340 0.000 0.000 0.215 263 L C -0.646 176.184 176.870 -0.067 0.000 1.072 263 L CA 2.517 57.344 54.840 -0.021 0.000 0.758 263 L CB -1.957 40.080 42.059 -0.037 0.000 0.889 263 L HN 0.114 nan 8.230 nan 0.000 0.433 264 P HA -0.219 nan 4.420 nan 0.000 0.217 264 P C 0.816 177.940 177.300 -0.294 0.000 1.151 264 P CA 1.635 64.597 63.100 -0.230 0.000 0.849 264 P CB -0.224 31.322 31.700 -0.258 0.000 0.787 265 Y N -1.874 118.375 120.300 -0.084 0.000 2.465 265 Y HA 0.083 4.633 4.550 0.000 0.000 0.311 265 Y C 1.739 177.602 175.900 -0.063 0.000 1.204 265 Y CA 0.173 58.231 58.100 -0.070 0.000 1.272 265 Y CB -0.397 38.019 38.460 -0.074 0.000 1.083 265 Y HN -0.048 nan 8.280 nan 0.000 0.508 266 L N -0.716 120.508 121.223 0.003 0.000 2.588 266 L HA 0.177 4.517 4.340 0.000 0.000 0.194 266 L C 1.814 178.659 176.870 -0.042 0.000 1.070 266 L CA 1.080 55.917 54.840 -0.005 0.000 0.852 266 L CB -0.295 41.758 42.059 -0.010 0.000 1.199 266 L HN -0.203 nan 8.230 nan 0.000 0.486 267 K N 0.205 120.522 120.400 -0.139 0.000 2.152 267 K HA -0.232 4.088 4.320 0.000 0.000 0.206 267 K C 1.993 178.497 176.600 -0.160 0.000 1.048 267 K CA 1.729 57.859 56.287 -0.260 0.000 0.933 267 K CB -0.076 32.075 32.500 -0.582 0.000 0.721 267 K HN 0.276 nan 8.250 nan 0.000 0.447 268 K N 1.037 121.349 120.400 -0.146 0.000 2.001 268 K HA -0.106 4.214 4.320 0.000 0.000 0.208 268 K C 2.199 178.796 176.600 -0.005 0.000 1.048 268 K CA 1.165 57.395 56.287 -0.095 0.000 0.932 268 K CB -0.135 32.279 32.500 -0.142 0.000 0.715 268 K HN 0.082 nan 8.250 nan 0.000 0.437 269 A N 1.648 124.480 122.820 0.021 0.000 1.892 269 A HA -0.197 4.123 4.320 0.000 0.000 0.218 269 A C 2.138 179.778 177.584 0.092 0.000 1.188 269 A CA 1.810 53.885 52.037 0.062 0.000 0.631 269 A CB -0.757 18.273 19.000 0.051 0.000 0.822 269 A HN 0.400 nan 8.150 nan 0.000 0.447 270 I N -0.215 120.412 120.570 0.095 0.000 2.163 270 I HA -0.295 3.875 4.170 0.000 0.000 0.243 270 I C 2.260 178.478 176.117 0.168 0.000 1.085 270 I CA 1.435 62.831 61.300 0.160 0.000 1.347 270 I CB -0.588 37.510 38.000 0.162 0.000 1.044 270 I HN 0.348 nan 8.210 nan 0.000 0.408 271 N N 0.907 119.673 118.700 0.110 0.000 2.061 271 N HA -0.218 4.522 4.740 0.000 0.000 0.193 271 N C 1.742 177.326 175.510 0.124 0.000 1.030 271 N CA 1.556 54.660 53.050 0.089 0.000 0.856 271 N CB -0.325 38.194 38.487 0.053 0.000 1.023 271 N HN 0.455 nan 8.380 nan 0.000 0.424 272 E N 0.460 120.724 120.200 0.107 0.000 2.072 272 E HA -0.042 4.308 4.350 0.000 0.000 0.191 272 E C 1.971 178.656 176.600 0.141 0.000 0.985 272 E CA 0.915 57.378 56.400 0.105 0.000 0.801 272 E CB -0.089 29.660 29.700 0.081 0.000 0.750 272 E HN 0.352 nan 8.360 nan 0.000 0.452 273 A N 0.623 123.550 122.820 0.179 0.000 1.940 273 A HA -0.204 4.116 4.320 0.000 0.000 0.219 273 A C 1.777 179.484 177.584 0.205 0.000 1.176 273 A CA 1.290 53.442 52.037 0.192 0.000 0.631 273 A CB -0.737 18.388 19.000 0.209 0.000 0.814 273 A HN 0.272 nan 8.150 nan 0.000 0.446 274 Y N 0.449 120.782 120.300 0.056 0.000 2.421 274 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 274 Y C 2.151 178.077 175.900 0.044 0.000 1.136 274 Y CA 1.153 59.277 58.100 0.041 0.000 1.255 274 Y CB -0.097 38.374 38.460 0.018 0.000 0.991 274 Y HN 0.337 nan 8.280 nan 0.000 0.552 275 N N 0.217 119.024 118.700 0.179 0.000 2.463 275 N HA -0.067 4.673 4.740 0.000 0.000 0.181 275 N C 0.969 176.527 175.510 0.080 0.000 1.078 275 N CA 0.737 53.853 53.050 0.111 0.000 0.902 275 N CB 0.022 38.561 38.487 0.087 0.000 0.970 275 N HN 0.528 nan 8.380 nan 0.000 0.451 276 K N -0.448 120.004 120.400 0.086 0.000 2.399 276 K HA 0.252 4.572 4.320 0.000 0.000 0.204 276 K C -0.027 176.694 176.600 0.202 0.000 1.023 276 K CA -0.056 56.276 56.287 0.075 0.000 1.127 276 K CB 0.817 33.311 32.500 -0.011 0.000 0.856 276 K HN -0.217 nan 8.250 nan 0.000 0.514 277 V N 2.140 122.133 119.914 0.132 0.000 2.581 277 V HA 0.114 4.234 4.120 0.000 0.000 0.303 277 V C -0.139 175.964 176.094 0.015 0.000 1.041 277 V CA -0.876 61.472 62.300 0.080 0.000 0.907 277 V CB 1.611 33.381 31.823 -0.090 0.000 0.994 277 V HN 0.295 nan 8.190 nan 0.000 0.442 278 N N 2.819 121.517 118.700 -0.004 0.000 2.362 278 N HA 0.469 5.209 4.740 0.000 0.000 0.211 278 N C 0.245 175.738 175.510 -0.029 0.000 1.170 278 N CA 0.448 53.495 53.050 -0.006 0.000 0.828 278 N CB 0.549 39.039 38.487 0.004 0.000 1.034 278 N HN 0.923 nan 8.380 nan 0.000 0.475 279 G N 0.044 108.808 108.800 -0.061 0.000 2.320 279 G HA2 0.162 4.122 3.960 0.000 0.000 0.297 279 G HA3 0.162 4.122 3.960 0.000 0.000 0.297 279 G C -1.185 173.646 174.900 -0.114 0.000 1.344 279 G CA -1.192 43.872 45.100 -0.061 0.000 0.851 279 G HN 0.198 nan 8.290 nan 0.000 0.567 280 I N -0.440 120.082 120.570 -0.080 0.000 2.683 280 I HA 0.387 4.557 4.170 0.000 0.000 0.286 280 I C -2.322 173.717 176.117 -0.130 0.000 1.175 280 I CA -1.284 59.958 61.300 -0.097 0.000 1.429 280 I CB 0.278 38.260 38.000 -0.030 0.000 1.371 280 I HN 0.119 nan 8.210 nan 0.000 0.569 281 P HA 0.244 nan 4.420 nan 0.000 0.274 281 P C 0.009 177.272 177.300 -0.062 0.000 1.246 281 P CA -0.356 62.648 63.100 -0.160 0.000 0.795 281 P CB 0.829 32.394 31.700 -0.226 0.000 1.006 282 M N -0.421 119.169 119.600 -0.018 0.000 2.338 282 M HA 0.172 4.652 4.480 0.000 0.000 0.276 282 M C 0.722 177.084 176.300 0.103 0.000 1.057 282 M CA 0.417 55.748 55.300 0.051 0.000 1.079 282 M CB 0.772 33.398 32.600 0.042 0.000 1.547 282 M HN 0.278 nan 8.290 nan 0.000 0.549 283 R N 1.423 121.956 120.500 0.055 0.000 2.807 283 R HA 0.732 5.072 4.340 0.000 0.000 0.276 283 R C -1.505 174.825 176.300 0.051 0.000 0.979 283 R CA -0.543 55.605 56.100 0.081 0.000 0.928 283 R CB 2.470 32.804 30.300 0.056 0.000 1.191 283 R HN 0.187 nan 8.270 nan 0.000 0.471 284 I N -0.855 119.760 120.570 0.074 0.000 2.586 284 I HA 0.412 4.582 4.170 0.000 0.000 0.288 284 I C -1.245 174.910 176.117 0.065 0.000 1.147 284 I CA -0.654 60.683 61.300 0.062 0.000 1.047 284 I CB 2.488 40.524 38.000 0.060 0.000 1.244 284 I HN 0.325 nan 8.210 nan 0.000 0.429 285 T N 5.278 119.862 114.554 0.049 0.000 2.791 285 T HA 0.391 4.741 4.350 0.000 0.000 0.288 285 T C -0.075 174.629 174.700 0.007 0.000 0.999 285 T CA -0.475 61.647 62.100 0.036 0.000 0.952 285 T CB 1.866 70.757 68.868 0.039 0.000 0.938 285 T HN 0.422 nan 8.240 nan 0.000 0.444 286 V N 5.308 125.226 119.914 0.006 0.000 2.370 286 V HA 0.220 4.340 4.120 0.000 0.000 0.257 286 V C 0.029 176.096 176.094 -0.045 0.000 1.064 286 V CA -0.547 61.740 62.300 -0.022 0.000 0.975 286 V CB -0.570 31.254 31.823 0.001 0.000 1.067 286 V HN 0.686 nan 8.190 nan 0.000 0.485 287 I N 4.774 125.275 120.570 -0.114 0.000 2.342 287 I HA 0.594 4.764 4.170 0.000 0.000 0.291 287 I C 0.578 176.630 176.117 -0.108 0.000 1.010 287 I CA 0.116 61.347 61.300 -0.114 0.000 1.308 287 I CB 1.386 39.258 38.000 -0.214 0.000 1.400 287 I HN 0.631 nan 8.210 nan 0.000 0.488 288 A N 7.497 130.296 122.820 -0.035 0.000 2.355 288 A HA 0.827 5.147 4.320 0.000 0.000 0.317 288 A C -0.551 177.043 177.584 0.017 0.000 1.094 288 A CA -0.494 51.533 52.037 -0.017 0.000 0.764 288 A CB 0.722 19.718 19.000 -0.006 0.000 1.230 288 A HN 0.601 nan 8.150 nan 0.000 0.448 289 I N 4.435 125.021 120.570 0.026 0.000 2.388 289 I HA 0.171 4.341 4.170 0.000 0.000 0.281 289 I C -0.160 175.973 176.117 0.027 0.000 1.046 289 I CA -0.614 60.713 61.300 0.045 0.000 1.187 289 I CB 0.943 38.987 38.000 0.074 0.000 1.351 289 I HN 0.591 nan 8.210 nan 0.000 0.472 290 M N 2.910 122.525 119.600 0.024 0.000 1.887 290 M HA 0.021 4.501 4.480 0.000 0.000 0.205 290 M C 1.510 177.821 176.300 0.018 0.000 1.315 290 M CA 0.469 55.781 55.300 0.019 0.000 0.919 290 M CB -0.470 32.142 32.600 0.020 0.000 1.230 290 M HN 0.376 nan 8.290 nan 0.000 0.381 291 E N 0.652 120.862 120.200 0.017 0.000 2.171 291 E HA -0.223 4.127 4.350 0.000 0.000 0.197 291 E C 0.372 176.982 176.600 0.017 0.000 0.997 291 E CA 1.861 58.270 56.400 0.016 0.000 0.810 291 E CB -0.292 29.418 29.700 0.017 0.000 0.738 291 E HN 0.705 nan 8.360 nan 0.000 0.467 292 D N 0.129 120.541 120.400 0.019 0.000 2.434 292 D HA 0.016 4.656 4.640 0.000 0.000 0.232 292 D C -0.103 176.212 176.300 0.024 0.000 1.166 292 D CA -0.112 53.900 54.000 0.020 0.000 0.830 292 D CB 0.131 40.942 40.800 0.019 0.000 0.960 292 D HN -0.060 nan 8.370 nan 0.000 0.497 293 L N -1.938 119.301 121.223 0.027 0.000 4.111 293 L HA -0.304 4.036 4.340 0.000 0.000 0.428 293 L C 0.709 177.603 176.870 0.040 0.000 1.149 293 L CA 1.181 56.041 54.840 0.035 0.000 0.981 293 L CB -3.169 38.907 42.059 0.028 0.000 1.914 293 L HN 0.460 nan 8.230 nan 0.000 1.016 294 D N 0.484 120.906 120.400 0.037 0.000 2.249 294 D HA 0.676 5.316 4.640 0.000 0.000 0.269 294 D C 0.977 177.307 176.300 0.050 0.000 1.220 294 D CA 0.677 54.700 54.000 0.038 0.000 1.016 294 D CB 0.694 41.513 40.800 0.031 0.000 1.133 294 D HN 0.321 nan 8.370 nan 0.000 0.533 295 I N -0.084 120.514 120.570 0.048 0.000 2.834 295 I HA 0.311 4.481 4.170 0.000 0.000 0.276 295 I C 0.371 176.513 176.117 0.043 0.000 1.522 295 I CA -0.322 61.012 61.300 0.057 0.000 0.858 295 I CB 0.953 38.998 38.000 0.074 0.000 1.585 295 I HN 0.602 nan 8.210 nan 0.000 0.574 296 L N 2.611 123.854 121.223 0.033 0.000 2.448 296 L HA 0.784 5.124 4.340 0.000 0.000 0.278 296 L C 0.842 177.726 176.870 0.022 0.000 1.201 296 L CA 0.461 55.317 54.840 0.026 0.000 1.036 296 L CB -0.740 41.332 42.059 0.021 0.000 1.325 296 L HN 0.700 nan 8.230 nan 0.000 0.441 297 S N 2.111 117.827 115.700 0.027 0.000 2.638 297 S HA 0.907 5.377 4.470 0.000 0.000 0.298 297 S C 0.143 174.758 174.600 0.025 0.000 1.111 297 S CA -0.699 57.515 58.200 0.023 0.000 1.027 297 S CB 1.124 64.344 63.200 0.033 0.000 1.064 297 S HN 0.902 nan 8.310 nan 0.000 0.525 298 K N -0.509 119.905 120.400 0.024 0.000 2.642 298 K HA 0.640 4.960 4.320 0.000 0.000 0.290 298 K C -1.350 175.273 176.600 0.038 0.000 1.006 298 K CA -0.467 55.839 56.287 0.031 0.000 0.869 298 K CB 1.737 34.254 32.500 0.029 0.000 1.499 298 K HN 1.293 nan 8.250 nan 0.000 0.403 299 G N 0.370 109.199 108.800 0.048 0.000 2.498 299 G HA2 0.479 4.439 3.960 0.000 0.000 0.301 299 G HA3 0.479 4.439 3.960 0.000 0.000 0.301 299 G C -1.763 173.188 174.900 0.084 0.000 1.577 299 G CA -0.278 44.862 45.100 0.067 0.000 0.868 299 G HN 0.642 nan 8.290 nan 0.000 0.599 300 K N -0.844 119.636 120.400 0.134 0.000 2.139 300 K HA 1.037 5.357 4.320 0.000 0.000 0.243 300 K C 0.001 176.739 176.600 0.230 0.000 0.983 300 K CA -0.011 56.375 56.287 0.164 0.000 0.890 300 K CB 1.040 33.680 32.500 0.233 0.000 1.090 300 K HN 1.833 nan 8.250 nan 0.000 0.445 301 K N 1.428 121.930 120.400 0.170 0.000 2.426 301 K HA 0.750 5.070 4.320 0.000 0.000 0.254 301 K C -1.475 175.237 176.600 0.185 0.000 0.936 301 K CA -0.698 55.712 56.287 0.206 0.000 0.801 301 K CB 0.887 33.435 32.500 0.080 0.000 1.139 301 K HN 0.498 nan 8.250 nan 0.000 0.424 302 F N 1.766 121.717 119.950 0.001 0.000 2.469 302 F HA 0.509 5.036 4.527 -0.000 0.000 0.332 302 F C 1.800 177.596 175.800 -0.006 0.000 1.103 302 F CA -0.833 57.167 58.000 -0.001 0.000 0.979 302 F CB 1.869 40.872 39.000 0.005 0.000 1.137 302 F HN 0.773 nan 8.300 nan 0.000 0.463 303 K N 1.028 121.503 120.400 0.124 0.000 1.973 303 K HA -0.137 4.183 4.320 0.000 0.000 0.212 303 K C 2.206 178.860 176.600 0.089 0.000 1.047 303 K CA 2.223 58.551 56.287 0.069 0.000 0.937 303 K CB -2.114 30.399 32.500 0.022 0.000 0.721 303 K HN 0.934 nan 8.250 nan 0.000 0.440 304 H N -1.504 117.633 119.070 0.111 0.000 2.255 304 H HA 0.082 4.638 4.556 0.000 0.000 0.290 304 H C 2.534 177.902 175.328 0.067 0.000 1.087 304 H CA 3.212 59.312 56.048 0.086 0.000 1.213 304 H CB -0.544 29.281 29.762 0.104 0.000 1.349 304 H HN 1.349 nan 8.280 nan 0.000 0.487 305 G N -1.881 106.968 108.800 0.082 0.000 3.288 305 G HA2 0.194 4.154 3.960 0.000 0.000 0.219 305 G HA3 0.194 4.154 3.960 0.000 0.000 0.219 305 G C 0.339 175.223 174.900 -0.025 0.000 0.944 305 G CA -0.160 44.956 45.100 0.027 0.000 0.854 305 G HN 1.175 nan 8.290 nan 0.000 0.632 306 I N 1.678 122.194 120.570 -0.090 0.000 7.683 306 I HA -0.247 3.923 4.170 0.000 0.000 0.126 306 I C 0.912 176.998 176.117 -0.052 0.000 1.653 306 I CA 0.898 62.075 61.300 -0.205 0.000 2.302 306 I CB -1.153 36.658 38.000 -0.314 0.000 3.342 306 I HN 0.554 nan 8.210 nan 0.000 0.243 307 S N 5.447 121.100 115.700 -0.078 0.000 2.707 307 S HA 0.501 4.971 4.470 0.000 0.000 0.276 307 S C 0.891 175.381 174.600 -0.184 0.000 1.179 307 S CA -0.647 57.528 58.200 -0.041 0.000 0.992 307 S CB 2.140 65.297 63.200 -0.071 0.000 1.030 307 S HN 0.605 nan 8.310 nan 0.000 0.554 308 I N 1.040 121.410 120.570 -0.332 0.000 2.530 308 I HA -0.211 3.959 4.170 0.000 0.000 0.257 308 I C 1.191 176.778 176.117 -0.884 0.000 1.179 308 I CA 1.597 62.430 61.300 -0.778 0.000 1.440 308 I CB -0.403 37.139 38.000 -0.763 0.000 1.087 308 I HN 0.618 nan 8.210 nan 0.000 0.440 309 D N 0.514 120.586 120.400 -0.546 0.000 2.075 309 D HA -0.170 4.470 4.640 0.000 0.000 0.196 309 D C 1.749 177.832 176.300 -0.362 0.000 0.985 309 D CA 1.307 55.032 54.000 -0.459 0.000 0.834 309 D CB -0.982 39.688 40.800 -0.216 0.000 0.987 309 D HN 0.359 nan 8.370 nan 0.000 0.452 310 N N 1.621 120.167 118.700 -0.256 0.000 2.132 310 N HA -0.181 4.559 4.740 0.000 0.000 0.191 310 N C 1.868 177.246 175.510 -0.220 0.000 1.015 310 N CA 1.370 54.298 53.050 -0.204 0.000 0.864 310 N CB -0.392 37.949 38.487 -0.244 0.000 1.006 310 N HN 0.193 nan 8.380 nan 0.000 0.430 311 A N 1.295 123.938 122.820 -0.295 0.000 1.873 311 A HA -0.198 4.122 4.320 0.000 0.000 0.218 311 A C 2.038 179.595 177.584 -0.046 0.000 1.193 311 A CA 1.350 53.266 52.037 -0.201 0.000 0.629 311 A CB -1.297 17.523 19.000 -0.300 0.000 0.826 311 A HN 0.442 nan 8.150 nan 0.000 0.447 312 Y N 0.194 120.422 120.300 -0.121 0.000 2.114 312 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 312 Y C 2.605 178.473 175.900 -0.053 0.000 1.165 312 Y CA 1.439 59.487 58.100 -0.086 0.000 1.148 312 Y CB -0.299 38.107 38.460 -0.090 0.000 0.972 312 Y HN 0.318 nan 8.280 nan 0.000 0.504 313 K N 0.168 120.630 120.400 0.104 0.000 1.963 313 K HA -0.170 4.150 4.320 0.000 0.000 0.216 313 K C 1.976 178.610 176.600 0.056 0.000 1.045 313 K CA 1.710 58.035 56.287 0.063 0.000 0.954 313 K CB -0.880 31.641 32.500 0.035 0.000 0.732 313 K HN 0.026 nan 8.250 nan 0.000 0.442 314 V N 1.839 121.776 119.914 0.038 0.000 2.313 314 V HA -0.335 3.785 4.120 0.000 0.000 0.253 314 V C 2.455 178.588 176.094 0.065 0.000 1.070 314 V CA 2.225 64.565 62.300 0.067 0.000 1.057 314 V CB -0.947 30.898 31.823 0.037 0.000 0.653 314 V HN 0.479 nan 8.190 nan 0.000 0.450 315 A N -0.787 122.066 122.820 0.056 0.000 1.930 315 A HA -0.253 4.067 4.320 0.000 0.000 0.217 315 A C 2.276 179.889 177.584 0.048 0.000 1.175 315 A CA 1.892 53.963 52.037 0.056 0.000 0.627 315 A CB -0.458 18.583 19.000 0.068 0.000 0.815 315 A HN 0.650 nan 8.150 nan 0.000 0.443 316 E N 0.028 120.259 120.200 0.051 0.000 2.017 316 E HA -0.237 4.113 4.350 0.000 0.000 0.193 316 E C 1.427 178.048 176.600 0.036 0.000 0.997 316 E CA 1.429 57.851 56.400 0.036 0.000 0.804 316 E CB -0.163 29.558 29.700 0.035 0.000 0.757 316 E HN 0.544 nan 8.360 nan 0.000 0.448 317 D N 0.751 121.178 120.400 0.045 0.000 2.127 317 D HA -0.229 4.411 4.640 0.000 0.000 0.190 317 D C 2.236 178.561 176.300 0.042 0.000 1.000 317 D CA 1.124 55.150 54.000 0.044 0.000 0.839 317 D CB -0.545 40.288 40.800 0.056 0.000 0.955 317 D HN 0.246 nan 8.370 nan 0.000 0.446 318 L N 0.612 121.865 121.223 0.050 0.000 2.034 318 L HA -0.226 4.114 4.340 0.000 0.000 0.217 318 L C 2.593 179.482 176.870 0.031 0.000 1.077 318 L CA 0.885 55.751 54.840 0.045 0.000 0.769 318 L CB -0.384 41.705 42.059 0.050 0.000 0.890 318 L HN 0.186 nan 8.230 nan 0.000 0.435 319 L N -0.327 120.912 121.223 0.027 0.000 1.994 319 L HA -0.221 4.119 4.340 0.000 0.000 0.208 319 L C 2.903 179.785 176.870 0.020 0.000 1.071 319 L CA 1.793 56.645 54.840 0.019 0.000 0.745 319 L CB -0.968 41.100 42.059 0.016 0.000 0.892 319 L HN 0.328 nan 8.230 nan 0.000 0.431 320 R N 0.363 120.876 120.500 0.022 0.000 2.113 320 R HA -0.238 4.102 4.340 0.000 0.000 0.244 320 R C 2.158 178.470 176.300 0.021 0.000 1.142 320 R CA 1.975 58.087 56.100 0.021 0.000 0.953 320 R CB -1.301 29.013 30.300 0.023 0.000 0.860 320 R HN 0.656 nan 8.270 nan 0.000 0.438 321 E N 1.568 121.782 120.200 0.023 0.000 1.983 321 E HA -0.184 4.166 4.350 0.000 0.000 0.208 321 E C 2.198 178.810 176.600 0.019 0.000 1.006 321 E CA 1.660 58.073 56.400 0.022 0.000 0.872 321 E CB -1.092 28.623 29.700 0.025 0.000 0.806 321 E HN 0.350 nan 8.360 nan 0.000 0.510 322 L N -0.249 120.986 121.223 0.020 0.000 2.201 322 L HA -0.374 3.966 4.340 0.000 0.000 0.233 322 L C 3.013 179.893 176.870 0.016 0.000 1.115 322 L CA 2.326 57.177 54.840 0.018 0.000 0.840 322 L CB -0.761 41.308 42.059 0.016 0.000 0.924 322 L HN 0.456 nan 8.230 nan 0.000 0.450 323 L N -1.104 120.129 121.223 0.016 0.000 1.989 323 L HA -0.204 4.136 4.340 0.000 0.000 0.211 323 L C 2.084 178.963 176.870 0.016 0.000 1.071 323 L CA 1.060 55.909 54.840 0.016 0.000 0.749 323 L CB -0.465 41.604 42.059 0.016 0.000 0.890 323 L HN 0.108 nan 8.230 nan 0.000 0.431 324 V N -0.031 119.892 119.914 0.016 0.000 3.593 324 V HA -0.126 3.994 4.120 0.000 0.000 0.275 324 V C 1.659 177.761 176.094 0.014 0.000 1.237 324 V CA 0.920 63.229 62.300 0.015 0.000 1.194 324 V CB -1.018 30.815 31.823 0.015 0.000 0.949 324 V HN 0.406 nan 8.190 nan 0.000 0.467 325 R N 0.734 121.243 120.500 0.015 0.000 2.592 325 R HA 0.208 4.548 4.340 0.000 0.000 0.439 325 R C -0.622 175.686 176.300 0.014 0.000 0.995 325 R CA 0.024 56.133 56.100 0.014 0.000 1.141 325 R CB 0.516 30.826 30.300 0.015 0.000 1.495 325 R HN 0.398 nan 8.270 nan 0.000 0.579 326 D N 0.500 120.909 120.400 0.014 0.000 2.115 326 D HA 0.114 4.754 4.640 0.000 0.000 0.161 326 D C -1.466 174.843 176.300 0.015 0.000 1.181 326 D CA 0.068 54.077 54.000 0.014 0.000 0.868 326 D CB 0.969 41.779 40.800 0.015 0.000 2.440 326 D HN 0.166 nan 8.370 nan 0.000 0.502 327 K N 0.783 121.191 120.400 0.014 0.000 2.450 327 K HA 0.948 5.268 4.320 0.000 0.000 0.248 327 K C 1.419 178.027 176.600 0.014 0.000 1.056 327 K CA 1.495 57.790 56.287 0.014 0.000 0.974 327 K CB -0.108 32.400 32.500 0.013 0.000 1.334 327 K HN 1.284 nan 8.250 nan 0.000 0.516 328 R N -0.718 119.790 120.500 0.014 0.000 1.384 328 R HA -0.187 4.153 4.340 0.000 0.000 0.053 328 R C 1.098 177.408 176.300 0.016 0.000 0.951 328 R CA 2.323 58.432 56.100 0.014 0.000 1.970 328 R CB -2.357 27.951 30.300 0.012 0.000 0.294 328 R HN 0.832 nan 8.270 nan 0.000 0.723 329 R N 2.325 122.834 120.500 0.016 0.000 2.347 329 R HA 0.327 4.667 4.340 0.000 0.000 0.304 329 R C -0.769 175.543 176.300 0.019 0.000 1.072 329 R CA -0.558 55.552 56.100 0.017 0.000 0.980 329 R CB 0.694 31.003 30.300 0.017 0.000 0.986 329 R HN 0.642 nan 8.270 nan 0.000 0.448 330 N N 1.153 119.865 118.700 0.021 0.000 2.508 330 N HA 0.172 4.912 4.740 0.000 0.000 0.285 330 N C -0.537 174.983 175.510 0.016 0.000 1.144 330 N CA -0.445 52.619 53.050 0.023 0.000 0.978 330 N CB 1.687 40.195 38.487 0.034 0.000 1.180 330 N HN 0.168 nan 8.380 nan 0.000 0.484 331 V N 1.826 121.746 119.914 0.010 0.000 2.455 331 V HA 0.226 4.346 4.120 0.000 0.000 0.273 331 V C 0.588 176.670 176.094 -0.021 0.000 1.045 331 V CA -0.347 61.951 62.300 -0.003 0.000 0.976 331 V CB 0.078 31.895 31.823 -0.009 0.000 0.993 331 V HN 0.610 nan 8.190 nan 0.000 0.475 332 R N 5.730 126.218 120.500 -0.019 0.000 2.371 332 R HA 0.748 5.088 4.340 0.000 0.000 0.312 332 R C -0.331 175.950 176.300 -0.031 0.000 0.980 332 R CA -0.582 55.496 56.100 -0.037 0.000 0.867 332 R CB 0.756 31.047 30.300 -0.015 0.000 1.163 332 R HN 0.769 nan 8.270 nan 0.000 0.492 333 R N 1.885 122.347 120.500 -0.064 0.000 0.981 333 R HA -0.135 4.205 4.340 0.000 0.000 0.433 333 R C -1.702 174.590 176.300 -0.015 0.000 1.362 333 R CA 0.380 56.462 56.100 -0.031 0.000 1.069 333 R CB -0.166 30.149 30.300 0.025 0.000 3.202 333 R HN 0.675 nan 8.270 nan 0.000 0.525 334 I N 1.299 121.864 120.570 -0.009 0.000 3.095 334 I HA 0.884 5.054 4.170 0.000 0.000 0.310 334 I C -0.286 175.761 176.117 -0.115 0.000 1.196 334 I CA 0.581 61.852 61.300 -0.047 0.000 0.985 334 I CB 2.419 40.408 38.000 -0.018 0.000 1.250 334 I HN 0.762 nan 8.210 nan 0.000 0.446 335 G N 2.748 111.393 108.800 -0.259 0.000 2.608 335 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 335 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 335 G C -2.272 172.436 174.900 -0.321 0.000 1.425 335 G CA -0.529 44.304 45.100 -0.444 0.000 0.787 335 G HN 0.597 nan 8.290 nan 0.000 0.484 336 V N -0.043 119.729 119.914 -0.237 0.000 2.971 336 V HA 0.714 4.834 4.120 0.000 0.000 0.309 336 V C -0.607 175.477 176.094 -0.016 0.000 1.130 336 V CA -0.970 61.282 62.300 -0.080 0.000 0.964 336 V CB 2.208 34.048 31.823 0.028 0.000 1.029 336 V HN 0.868 nan 8.190 nan 0.000 0.427 337 K N 3.688 124.103 120.400 0.025 0.000 2.426 337 K HA 0.695 5.015 4.320 0.000 0.000 0.254 337 K C -1.752 174.887 176.600 0.065 0.000 0.936 337 K CA -0.627 55.710 56.287 0.082 0.000 0.801 337 K CB 1.619 34.179 32.500 0.100 0.000 1.139 337 K HN 0.658 nan 8.250 nan 0.000 0.424 338 L N 2.665 123.923 121.223 0.059 0.000 2.295 338 L HA 0.500 4.840 4.340 0.000 0.000 0.285 338 L C 0.046 176.904 176.870 -0.020 0.000 1.035 338 L CA -0.424 54.414 54.840 -0.003 0.000 0.806 338 L CB 1.523 43.535 42.059 -0.079 0.000 1.214 338 L HN 0.833 nan 8.230 nan 0.000 0.426 339 D N 2.055 122.440 120.400 -0.025 0.000 2.601 339 D HA 0.389 5.029 4.640 0.000 0.000 0.230 339 D C -0.284 175.992 176.300 -0.039 0.000 1.106 339 D CA -0.675 53.308 54.000 -0.028 0.000 0.873 339 D CB 1.369 42.174 40.800 0.007 0.000 1.515 339 D HN 0.741 nan 8.370 nan 0.000 0.468 340 N N -0.155 118.518 118.700 -0.046 0.000 2.568 340 N HA -0.129 4.611 4.740 0.000 0.000 0.277 340 N C -1.000 174.475 175.510 -0.058 0.000 1.200 340 N CA 0.262 53.289 53.050 -0.039 0.000 0.702 340 N CB -0.677 37.802 38.487 -0.013 0.000 0.889 340 N HN 0.563 nan 8.380 nan 0.000 0.546 341 I N 2.598 123.118 120.570 -0.083 0.000 2.291 341 I HA 0.268 4.438 4.170 0.000 0.000 0.290 341 I C 1.142 177.220 176.117 -0.065 0.000 1.050 341 I CA -0.288 60.954 61.300 -0.097 0.000 1.245 341 I CB 0.602 38.521 38.000 -0.136 0.000 1.405 341 I HN 0.219 nan 8.210 nan 0.000 0.478 342 I N 6.943 127.483 120.570 -0.050 0.000 2.664 342 I HA 0.012 4.182 4.170 0.000 0.000 0.284 342 I C 0.264 176.363 176.117 -0.030 0.000 1.154 342 I CA 0.515 61.797 61.300 -0.031 0.000 1.402 342 I CB 0.102 38.089 38.000 -0.021 0.000 1.395 342 I HN 0.459 nan 8.210 nan 0.000 0.545 343 I N 5.019 125.577 120.570 -0.021 0.000 3.237 343 I HA 0.693 4.863 4.170 0.000 0.000 0.308 343 I C 0.464 176.577 176.117 -0.007 0.000 1.093 343 I CA 0.426 61.717 61.300 -0.015 0.000 1.001 343 I CB 1.614 39.605 38.000 -0.014 0.000 1.245 343 I HN 0.910 nan 8.210 nan 0.000 0.485 344 N N 0.000 118.698 118.700 -0.004 0.000 1.763 344 N HA 0.000 4.740 4.740 0.000 0.000 0.220 344 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 344 N CB 0.000 38.488 38.487 0.002 0.000 1.341 344 N HN 0.000 nan 8.380 nan 0.000 0.667