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 1t9k_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLKTKTXEWS GNSLKLLDQR KLPFIEEYVE CKTHEEVAHA IKEXIVRGAP DATA SEQUENCE AIGVAAAFGY VLGLRDYKTG SLTDWXKQVK ETLARTRPTA VNLFWALNRX DATA SEQUENCE EKVFFENADR ENLFEILENE ALKXAYEDIE VNKAIGKNGA QLIKDGSTIL DATA SEQUENCE THCNAGALAT VDYGTALGVI RAAVESGKRI RVFADETRPY LQGARLTAWE DATA SEQUENCE LXKDGIEVYV ITDNXAGWLX KRGLIDAVVV GADRIALNGD TANKIGTYSL DATA SEQUENCE AVLAKRNNIP FYVAAPVSTI DPTIRSGEEI PIEERRPEEV THCGGNRIAP DATA SEQUENCE EGVKVLNPAF DVTENTLITA IITEKGVIRP PFEENIKKIL E 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.808 176.600 0.347 0.000 0.988 2 K CA 0.000 56.456 56.287 0.282 0.000 0.838 2 K CB 0.000 32.738 32.500 0.396 0.000 1.064 3 L N 1.498 122.888 121.223 0.278 0.000 2.543 3 L HA 0.519 4.859 4.340 -0.000 0.000 0.265 3 L C -2.257 174.704 176.870 0.150 0.000 0.945 3 L CA -0.237 54.765 54.840 0.270 0.000 0.869 3 L CB 1.925 44.174 42.059 0.318 0.000 1.294 3 L HN -0.018 nan 8.230 nan 0.000 0.405 4 K N 2.816 123.288 120.400 0.120 0.000 2.740 4 K HA 0.684 5.004 4.320 -0.000 0.000 0.246 4 K C -1.052 175.598 176.600 0.083 0.000 1.021 4 K CA 0.170 56.496 56.287 0.066 0.000 1.021 4 K CB 1.019 33.535 32.500 0.027 0.000 1.233 4 K HN 0.787 nan 8.250 nan 0.000 0.497 5 T N -0.783 113.837 114.554 0.111 0.000 2.883 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 5 T C 0.685 175.494 174.700 0.182 0.000 1.041 5 T CA -0.775 61.409 62.100 0.139 0.000 1.007 5 T CB 1.210 70.173 68.868 0.158 0.000 1.220 5 T HN 0.168 nan 8.240 nan 0.000 0.552 6 K N 0.537 121.064 120.400 0.213 0.000 2.148 6 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 6 K C 1.092 177.878 176.600 0.311 0.000 1.050 6 K CA 0.784 57.247 56.287 0.294 0.000 0.942 6 K CB -0.697 31.979 32.500 0.293 0.000 0.724 6 K HN 0.704 nan 8.250 nan 0.000 0.446 10 W N 6.353 127.528 121.300 -0.207 0.000 2.294 10 W HA 0.269 4.929 4.660 -0.000 0.000 0.314 10 W C 0.210 176.651 176.519 -0.130 0.000 1.044 10 W CA -0.252 56.913 57.345 -0.300 0.000 1.284 10 W CB 1.531 30.661 29.460 -0.551 0.000 1.231 10 W HN 0.646 nan 8.180 nan 0.000 0.419 11 S N 3.088 118.402 115.700 -0.644 0.000 2.593 11 S HA 0.195 4.665 4.470 -0.000 0.000 0.217 11 S C 1.366 175.559 174.600 -0.677 0.000 0.966 11 S CA 0.585 58.482 58.200 -0.506 0.000 0.914 11 S CB 0.255 63.243 63.200 -0.352 0.000 0.776 11 S HN 1.146 nan 8.310 nan 0.000 0.523 12 G N 2.582 110.518 108.800 -1.439 0.000 2.195 12 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 12 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 12 G C 0.674 175.253 174.900 -0.534 0.000 0.984 12 G CA 0.418 45.027 45.100 -0.817 0.000 0.633 12 G HN 0.740 nan 8.290 nan 0.000 0.525 13 N N -0.846 117.404 118.700 -0.750 0.000 2.200 13 N HA 0.173 4.913 4.740 -0.000 0.000 0.233 13 N C 0.484 175.810 175.510 -0.308 0.000 1.236 13 N CA 1.198 54.048 53.050 -0.334 0.000 0.845 13 N CB 0.448 38.798 38.487 -0.228 0.000 1.257 13 N HN 1.166 nan 8.380 nan 0.000 0.472 14 S N 0.422 115.810 115.700 -0.521 0.000 2.546 14 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 14 S C -1.200 173.284 174.600 -0.194 0.000 1.121 14 S CA -0.888 57.183 58.200 -0.215 0.000 0.887 14 S CB 2.326 65.455 63.200 -0.118 0.000 1.094 14 S HN 0.149 nan 8.310 nan 0.000 0.474 15 L N 2.305 123.616 121.223 0.147 0.000 2.264 15 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 15 L C -0.683 176.263 176.870 0.126 0.000 1.044 15 L CA -0.128 54.854 54.840 0.237 0.000 0.807 15 L CB 0.683 42.945 42.059 0.337 0.000 1.192 15 L HN 0.648 nan 8.230 nan 0.000 0.425 16 K N 6.655 127.107 120.400 0.087 0.000 2.183 16 K HA 0.527 4.847 4.320 -0.000 0.000 0.274 16 K C -1.138 175.591 176.600 0.216 0.000 1.009 16 K CA -0.336 56.018 56.287 0.112 0.000 0.888 16 K CB 1.609 34.107 32.500 -0.003 0.000 1.078 16 K HN 0.608 nan 8.250 nan 0.000 0.459 17 L N 3.165 124.554 121.223 0.276 0.000 2.365 17 L HA 0.361 4.701 4.340 -0.000 0.000 0.273 17 L C -0.362 176.621 176.870 0.188 0.000 1.000 17 L CA -1.330 53.658 54.840 0.246 0.000 0.819 17 L CB 1.657 43.798 42.059 0.136 0.000 1.284 17 L HN 0.325 nan 8.230 nan 0.000 0.418 18 L N 2.795 124.035 121.223 0.028 0.000 2.410 18 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 18 L C 0.261 176.969 176.870 -0.270 0.000 1.144 18 L CA 0.328 54.873 54.840 -0.491 0.000 0.863 18 L CB 0.320 42.161 42.059 -0.362 0.000 1.140 18 L HN 0.454 nan 8.230 nan 0.000 0.463 19 D N 4.234 124.452 120.400 -0.303 0.000 2.398 19 D HA -0.010 4.630 4.640 -0.000 0.000 0.250 19 D C 0.689 176.871 176.300 -0.196 0.000 1.287 19 D CA 0.356 54.253 54.000 -0.172 0.000 0.992 19 D CB 0.525 41.242 40.800 -0.140 0.000 1.071 19 D HN 0.678 nan 8.370 nan 0.000 0.514 20 Q N 1.970 121.689 119.800 -0.135 0.000 2.541 20 Q HA -0.111 4.229 4.340 -0.000 0.000 0.215 20 Q C 1.413 177.334 176.000 -0.131 0.000 0.977 20 Q CA 0.507 56.228 55.803 -0.137 0.000 0.934 20 Q CB 0.229 28.947 28.738 -0.034 0.000 0.988 20 Q HN 0.526 nan 8.270 nan 0.000 0.521 21 R N -0.926 119.517 120.500 -0.095 0.000 2.362 21 R HA 0.137 4.477 4.340 -0.000 0.000 0.227 21 R C 1.061 177.236 176.300 -0.207 0.000 0.905 21 R CA 0.121 56.133 56.100 -0.146 0.000 1.067 21 R CB 0.295 30.620 30.300 0.042 0.000 1.078 21 R HN -0.034 nan 8.270 nan 0.000 0.516 22 K N 0.556 120.832 120.400 -0.207 0.000 2.380 22 K HA 0.271 4.591 4.320 -0.000 0.000 0.198 22 K C 0.343 176.786 176.600 -0.261 0.000 1.070 22 K CA -0.233 55.941 56.287 -0.187 0.000 1.040 22 K CB 0.564 32.983 32.500 -0.135 0.000 0.903 22 K HN 0.042 nan 8.250 nan 0.000 0.549 23 L N 2.604 123.598 121.223 -0.382 0.000 2.479 23 L HA 0.029 4.369 4.340 -0.000 0.000 0.270 23 L C -1.410 175.135 176.870 -0.543 0.000 1.236 23 L CA -0.844 53.664 54.840 -0.553 0.000 0.823 23 L CB 0.346 41.954 42.059 -0.751 0.000 1.098 23 L HN -0.033 nan 8.230 nan 0.000 0.500 24 P HA 0.062 nan 4.420 nan 0.000 0.268 24 P C 0.586 177.546 177.300 -0.567 0.000 1.329 24 P CA 0.388 63.003 63.100 -0.808 0.000 0.899 24 P CB 0.314 31.641 31.700 -0.621 0.000 1.378 25 F N -0.018 119.857 119.950 -0.125 0.000 2.714 25 F HA 0.320 4.847 4.527 -0.000 0.000 0.294 25 F C 1.362 177.127 175.800 -0.058 0.000 1.120 25 F CA -0.096 57.873 58.000 -0.051 0.000 1.398 25 F CB 0.047 39.023 39.000 -0.039 0.000 1.120 25 F HN -0.217 nan 8.300 nan 0.000 0.589 26 I N 0.212 120.787 120.570 0.008 0.000 2.509 26 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 26 I C -0.549 175.496 176.117 -0.120 0.000 1.020 26 I CA -0.520 60.767 61.300 -0.022 0.000 1.088 26 I CB 2.253 40.238 38.000 -0.025 0.000 1.267 26 I HN -0.112 nan 8.210 nan 0.000 0.430 27 E N 6.513 126.671 120.200 -0.070 0.000 3.037 27 E HA 0.204 4.554 4.350 -0.000 0.000 0.220 27 E C -1.096 175.451 176.600 -0.088 0.000 1.142 27 E CA -0.344 55.986 56.400 -0.116 0.000 0.888 27 E CB 1.032 30.737 29.700 0.008 0.000 1.329 27 E HN 0.580 nan 8.360 nan 0.000 0.409 28 E N 0.921 121.026 120.200 -0.158 0.000 2.299 28 E HA 0.433 4.783 4.350 -0.000 0.000 0.265 28 E C -0.987 175.485 176.600 -0.213 0.000 0.911 28 E CA -0.950 55.407 56.400 -0.071 0.000 0.789 28 E CB 1.558 31.250 29.700 -0.014 0.000 1.246 28 E HN 0.121 nan 8.360 nan 0.000 0.427 29 Y N 0.335 120.639 120.300 0.006 0.000 2.377 29 Y HA 0.348 4.898 4.550 -0.000 0.000 0.339 29 Y C -0.305 175.605 175.900 0.016 0.000 1.011 29 Y CA -0.975 57.132 58.100 0.012 0.000 1.093 29 Y CB 2.152 40.623 38.460 0.018 0.000 1.201 29 Y HN 0.282 nan 8.280 nan 0.000 0.455 30 V N 3.471 123.471 119.914 0.144 0.000 2.407 30 V HA 0.182 4.302 4.120 -0.000 0.000 0.278 30 V C -0.119 176.051 176.094 0.128 0.000 1.037 30 V CA -0.858 61.507 62.300 0.108 0.000 0.900 30 V CB 1.263 33.133 31.823 0.079 0.000 0.983 30 V HN 0.725 nan 8.190 nan 0.000 0.459 31 E N 3.576 123.835 120.200 0.098 0.000 2.249 31 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 31 E C -1.314 175.335 176.600 0.082 0.000 1.016 31 E CA -0.508 55.940 56.400 0.081 0.000 0.830 31 E CB 1.053 30.781 29.700 0.047 0.000 1.081 31 E HN 0.750 nan 8.360 nan 0.000 0.395 32 C N 5.033 124.392 119.300 0.097 0.000 2.293 32 C HA 0.325 4.785 4.460 -0.000 0.000 0.323 32 C C 0.856 175.919 174.990 0.122 0.000 1.240 32 C CA -0.670 58.416 59.018 0.114 0.000 1.497 32 C CB 0.484 28.311 27.740 0.144 0.000 2.171 32 C HN 0.861 nan 8.230 nan 0.000 0.465 33 K N 0.699 121.159 120.400 0.100 0.000 2.354 33 K HA 0.086 4.405 4.320 -0.000 0.000 0.194 33 K C 1.032 177.723 176.600 0.151 0.000 1.045 33 K CA 0.534 56.884 56.287 0.105 0.000 1.026 33 K CB 0.394 32.930 32.500 0.060 0.000 0.866 33 K HN 0.833 nan 8.250 nan 0.000 0.530 34 T N -2.098 112.541 114.554 0.143 0.000 2.910 34 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 34 T C 1.090 175.897 174.700 0.178 0.000 1.050 34 T CA -0.843 61.364 62.100 0.178 0.000 1.011 34 T CB 1.215 70.157 68.868 0.123 0.000 1.195 34 T HN 0.174 nan 8.240 nan 0.000 0.540 35 H N -0.126 119.010 119.070 0.111 0.000 2.470 35 H HA 0.140 4.696 4.556 -0.000 0.000 0.289 35 H C 1.216 176.576 175.328 0.053 0.000 1.033 35 H CA 1.382 57.472 56.048 0.070 0.000 1.331 35 H CB -0.161 29.602 29.762 0.003 0.000 1.414 35 H HN 0.799 nan 8.280 nan 0.000 0.545 36 E N 0.990 120.813 120.200 -0.629 0.000 2.152 36 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 36 E C 1.958 178.491 176.600 -0.113 0.000 0.983 36 E CA 0.736 56.880 56.400 -0.427 0.000 0.818 36 E CB 0.132 29.599 29.700 -0.389 0.000 0.758 36 E HN 0.680 nan 8.360 nan 0.000 0.467 37 E N 0.488 120.662 120.200 -0.045 0.000 2.106 37 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 37 E C 2.175 178.841 176.600 0.110 0.000 0.984 37 E CA 0.784 57.212 56.400 0.047 0.000 0.806 37 E CB 0.146 29.876 29.700 0.049 0.000 0.750 37 E HN 0.043 nan 8.360 nan 0.000 0.458 38 V N 1.334 121.303 119.914 0.091 0.000 2.307 38 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 38 V C 2.333 178.469 176.094 0.070 0.000 1.045 38 V CA 1.742 64.104 62.300 0.102 0.000 1.024 38 V CB -0.652 31.248 31.823 0.129 0.000 0.651 38 V HN 0.308 nan 8.190 nan 0.000 0.449 39 A N -0.195 122.653 122.820 0.047 0.000 1.892 39 A HA -0.359 3.961 4.320 -0.000 0.000 0.218 39 A C 2.107 179.716 177.584 0.041 0.000 1.188 39 A CA 2.659 54.711 52.037 0.025 0.000 0.631 39 A CB -0.957 18.042 19.000 -0.000 0.000 0.822 39 A HN 0.781 nan 8.150 nan 0.000 0.447 40 H N -0.067 118.987 119.070 -0.026 0.000 2.319 40 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 40 H C 2.141 177.466 175.328 -0.007 0.000 1.092 40 H CA 2.129 58.166 56.048 -0.018 0.000 1.302 40 H CB -0.379 29.371 29.762 -0.019 0.000 1.373 40 H HN 0.385 nan 8.280 nan 0.000 0.497 41 A N 0.620 123.429 122.820 -0.017 0.000 1.940 41 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 41 A C 2.569 180.095 177.584 -0.097 0.000 1.176 41 A CA 1.763 53.759 52.037 -0.068 0.000 0.631 41 A CB -0.834 18.192 19.000 0.044 0.000 0.814 41 A HN 0.561 nan 8.150 nan 0.000 0.446 42 I N -0.679 119.853 120.570 -0.064 0.000 2.233 42 I HA -0.240 3.929 4.170 -0.000 0.000 0.243 42 I C 2.413 178.474 176.117 -0.094 0.000 1.093 42 I CA 1.495 62.758 61.300 -0.061 0.000 1.380 42 I CB -0.290 37.685 38.000 -0.042 0.000 1.067 42 I HN 0.288 nan 8.210 nan 0.000 0.413 43 K N 0.372 120.705 120.400 -0.110 0.000 2.057 43 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 43 K C 0.894 177.400 176.600 -0.156 0.000 1.050 43 K CA 0.753 56.975 56.287 -0.108 0.000 0.935 43 K CB -0.100 32.353 32.500 -0.078 0.000 0.715 43 K HN 0.246 nan 8.250 nan 0.000 0.439 47 V N 2.979 122.892 119.914 -0.001 0.000 2.628 47 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 47 V C -1.264 174.833 176.094 0.005 0.000 1.045 47 V CA -0.085 62.226 62.300 0.019 0.000 0.905 47 V CB 1.726 33.575 31.823 0.043 0.000 0.997 47 V HN 0.451 nan 8.190 nan 0.000 0.436 48 R N 3.616 124.128 120.500 0.020 0.000 2.766 48 R HA 0.925 5.265 4.340 -0.000 0.000 0.270 48 R C -0.294 176.028 176.300 0.037 0.000 1.035 48 R CA -0.454 55.652 56.100 0.009 0.000 0.911 48 R CB 0.721 31.003 30.300 -0.030 0.000 1.243 48 R HN 2.007 nan 8.270 nan 0.000 0.460 49 G N -0.573 108.253 108.800 0.044 0.000 3.444 49 G HA2 0.406 4.366 3.960 -0.000 0.000 0.685 49 G HA3 0.406 4.366 3.960 -0.000 0.000 0.685 49 G C 0.559 175.482 174.900 0.038 0.000 1.145 49 G CA 0.019 45.152 45.100 0.055 0.000 0.973 49 G HN 1.175 nan 8.290 nan 0.000 0.525 50 A N 4.317 127.157 122.820 0.032 0.000 1.893 50 A HA -0.102 4.218 4.320 -0.000 0.000 0.222 50 A C 0.747 178.324 177.584 -0.012 0.000 1.309 50 A CA 3.092 55.125 52.037 -0.006 0.000 0.681 50 A CB -1.409 17.574 19.000 -0.029 0.000 0.842 50 A HN 0.634 nan 8.150 nan 0.000 0.468 51 P HA -0.162 nan 4.420 nan 0.000 0.213 51 P C 1.860 179.180 177.300 0.034 0.000 1.170 51 P CA 2.232 65.330 63.100 -0.004 0.000 0.902 51 P CB -0.283 31.417 31.700 -0.001 0.000 0.789 52 A N -0.779 122.071 122.820 0.050 0.000 1.958 52 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 52 A C 2.249 179.869 177.584 0.061 0.000 1.178 52 A CA 1.829 53.910 52.037 0.073 0.000 0.642 52 A CB -1.811 17.236 19.000 0.078 0.000 0.816 52 A HN 0.138 nan 8.150 nan 0.000 0.453 53 I N -0.631 119.957 120.570 0.031 0.000 2.226 53 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 53 I C 2.713 178.825 176.117 -0.008 0.000 1.100 53 I CA 1.055 62.359 61.300 0.005 0.000 1.374 53 I CB -0.711 37.275 38.000 -0.024 0.000 1.057 53 I HN 0.415 nan 8.210 nan 0.000 0.413 54 G N 0.669 109.469 108.800 0.001 0.000 2.459 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 54 G C 1.700 176.602 174.900 0.004 0.000 1.183 54 G CA 1.021 46.129 45.100 0.014 0.000 0.776 54 G HN 0.235 nan 8.290 nan 0.000 0.552 55 V N 1.668 121.603 119.914 0.035 0.000 2.295 55 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 55 V C 3.359 179.481 176.094 0.046 0.000 1.049 55 V CA 1.983 64.283 62.300 0.000 0.000 1.024 55 V CB -1.006 30.868 31.823 0.084 0.000 0.648 55 V HN 0.480 nan 8.190 nan 0.000 0.447 56 A N 0.070 122.966 122.820 0.128 0.000 1.948 56 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 56 A C 2.379 180.033 177.584 0.118 0.000 1.177 56 A CA 2.306 54.453 52.037 0.182 0.000 0.636 56 A CB -0.711 18.364 19.000 0.126 0.000 0.815 56 A HN 0.603 nan 8.150 nan 0.000 0.449 57 A N -0.463 122.370 122.820 0.020 0.000 1.929 57 A HA 0.274 4.594 4.320 -0.000 0.000 0.216 57 A C 2.464 180.010 177.584 -0.062 0.000 1.176 57 A CA 1.703 53.726 52.037 -0.023 0.000 0.628 57 A CB -0.864 18.081 19.000 -0.090 0.000 0.816 57 A HN 1.021 nan 8.150 nan 0.000 0.444 58 A N -1.005 121.714 122.820 -0.168 0.000 1.902 58 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 58 A C 1.873 179.262 177.584 -0.325 0.000 1.181 58 A CA 1.477 53.329 52.037 -0.308 0.000 0.623 58 A CB -0.708 18.005 19.000 -0.478 0.000 0.818 58 A HN 0.438 nan 8.150 nan 0.000 0.443 59 F N 0.370 120.197 119.950 -0.206 0.000 2.234 59 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 59 F C 2.575 178.313 175.800 -0.104 0.000 1.087 59 F CA 0.724 58.528 58.000 -0.326 0.000 1.340 59 F CB -0.856 37.903 39.000 -0.401 0.000 1.031 59 F HN 0.271 nan 8.300 nan 0.000 0.500 60 G N -1.512 107.382 108.800 0.157 0.000 2.422 60 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 60 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 60 G C 1.604 176.592 174.900 0.147 0.000 1.146 60 G CA 0.654 45.859 45.100 0.176 0.000 0.769 60 G HN 0.373 nan 8.290 nan 0.000 0.547 61 Y N 1.594 121.848 120.300 -0.078 0.000 2.200 61 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 61 Y C 2.877 178.689 175.900 -0.147 0.000 1.137 61 Y CA 1.667 59.672 58.100 -0.158 0.000 1.163 61 Y CB -0.293 38.028 38.460 -0.231 0.000 0.988 61 Y HN 0.121 nan 8.280 nan 0.000 0.518 62 V N -1.301 118.550 119.914 -0.105 0.000 2.427 62 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 62 V C 2.069 178.156 176.094 -0.011 0.000 1.051 62 V CA 1.918 64.086 62.300 -0.220 0.000 1.048 62 V CB -0.980 30.615 31.823 -0.381 0.000 0.666 62 V HN 0.424 nan 8.190 nan 0.000 0.456 63 L N 1.193 122.515 121.223 0.166 0.000 2.131 63 L HA 0.029 4.369 4.340 -0.000 0.000 0.210 63 L C 2.851 179.866 176.870 0.242 0.000 1.092 63 L CA 1.556 56.595 54.840 0.332 0.000 0.759 63 L CB -1.174 41.097 42.059 0.353 0.000 0.903 63 L HN 0.519 nan 8.230 nan 0.000 0.435 64 G N 0.119 108.951 108.800 0.052 0.000 2.440 64 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 64 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 64 G C 1.555 176.498 174.900 0.072 0.000 1.154 64 G CA 0.405 45.431 45.100 -0.123 0.000 0.767 64 G HN 0.230 nan 8.290 nan 0.000 0.552 65 L N 0.721 121.917 121.223 -0.045 0.000 2.079 65 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 65 L C 2.564 179.595 176.870 0.269 0.000 1.081 65 L CA 2.131 57.010 54.840 0.065 0.000 0.752 65 L CB -0.592 41.455 42.059 -0.020 0.000 0.896 65 L HN 0.303 nan 8.230 nan 0.000 0.433 66 R N -0.541 120.161 120.500 0.336 0.000 2.236 66 R HA -0.078 4.262 4.340 -0.000 0.000 0.208 66 R C 1.426 177.869 176.300 0.238 0.000 1.036 66 R CA 0.859 57.135 56.100 0.294 0.000 1.001 66 R CB 0.106 30.601 30.300 0.325 0.000 0.896 66 R HN 0.376 nan 8.270 nan 0.000 0.464 67 D N -0.509 120.084 120.400 0.323 0.000 2.348 67 D HA -0.118 4.522 4.640 -0.000 0.000 0.211 67 D C -0.091 176.311 176.300 0.171 0.000 0.998 67 D CA 0.226 54.422 54.000 0.328 0.000 0.873 67 D CB -0.081 41.049 40.800 0.551 0.000 0.925 67 D HN 0.164 nan 8.370 nan 0.000 0.524 68 Y N 2.018 122.325 120.300 0.013 0.000 2.788 68 Y HA -0.122 4.428 4.550 -0.000 0.000 0.341 68 Y C 1.197 176.807 175.900 -0.484 0.000 1.258 68 Y CA 0.671 58.403 58.100 -0.613 0.000 1.503 68 Y CB 0.656 38.910 38.460 -0.345 0.000 1.325 68 Y HN -0.342 nan 8.280 nan 0.000 0.614 69 K N 2.038 121.383 120.400 -1.758 0.000 2.757 69 K HA 0.175 4.495 4.320 -0.000 0.000 0.201 69 K C -0.063 175.796 176.600 -1.235 0.000 1.495 69 K CA 1.139 56.742 56.287 -1.141 0.000 1.090 69 K CB 0.131 32.225 32.500 -0.677 0.000 1.796 69 K HN 0.775 nan 8.250 nan 0.000 0.523 70 T N -2.105 111.761 114.554 -1.147 0.000 2.778 70 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 70 T C 0.442 174.989 174.700 -0.255 0.000 1.144 70 T CA -0.139 61.633 62.100 -0.547 0.000 1.010 70 T CB 2.063 70.761 68.868 -0.283 0.000 1.325 70 T HN 0.466 nan 8.240 nan 0.000 0.515 71 G N 0.641 109.438 108.800 -0.005 0.000 2.782 71 G HA2 0.023 3.983 3.960 -0.000 0.000 0.228 71 G HA3 0.023 3.983 3.960 -0.000 0.000 0.228 71 G C 0.012 175.054 174.900 0.237 0.000 1.372 71 G CA -0.194 44.968 45.100 0.105 0.000 0.862 71 G HN 1.749 nan 8.290 nan 0.000 0.547 72 S N -0.732 115.089 115.700 0.201 0.000 2.525 72 S HA 0.230 4.700 4.470 -0.000 0.000 0.285 72 S C 1.682 176.430 174.600 0.247 0.000 1.283 72 S CA 0.437 58.752 58.200 0.191 0.000 1.072 72 S CB 0.714 64.011 63.200 0.162 0.000 0.867 72 S HN 1.843 nan 8.310 nan 0.000 0.492 73 L N 6.140 127.427 121.223 0.106 0.000 2.131 73 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 73 L C 2.278 179.267 176.870 0.197 0.000 1.092 73 L CA 2.163 56.973 54.840 -0.049 0.000 0.759 73 L CB -1.287 40.632 42.059 -0.233 0.000 0.903 73 L HN 0.807 nan 8.230 nan 0.000 0.435 74 T N -0.330 114.396 114.554 0.288 0.000 2.737 74 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 74 T C 1.469 176.341 174.700 0.287 0.000 1.038 74 T CA 1.572 63.911 62.100 0.398 0.000 1.144 74 T CB -0.276 68.801 68.868 0.348 0.000 0.866 74 T HN 0.430 nan 8.240 nan 0.000 0.434 75 D N -0.050 120.498 120.400 0.246 0.000 2.149 75 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 75 D C 0.973 177.404 176.300 0.218 0.000 0.990 75 D CA 0.427 54.554 54.000 0.212 0.000 0.839 75 D CB -0.225 40.694 40.800 0.197 0.000 0.948 75 D HN 0.489 nan 8.370 nan 0.000 0.460 79 Q N 1.284 120.990 119.800 -0.156 0.000 2.187 79 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 79 Q C 1.540 177.350 176.000 -0.317 0.000 0.957 79 Q CA 1.421 57.102 55.803 -0.204 0.000 0.857 79 Q CB 0.305 28.908 28.738 -0.225 0.000 0.929 79 Q HN 0.130 nan 8.270 nan 0.000 0.453 80 V N 1.492 121.080 119.914 -0.544 0.000 2.358 80 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 80 V C 2.415 178.421 176.094 -0.148 0.000 1.047 80 V CA 2.078 64.041 62.300 -0.562 0.000 1.035 80 V CB -0.603 30.690 31.823 -0.883 0.000 0.658 80 V HN 0.376 nan 8.190 nan 0.000 0.452 81 K N 0.173 120.539 120.400 -0.056 0.000 2.057 81 K HA -0.278 4.042 4.320 -0.000 0.000 0.207 81 K C 2.193 178.789 176.600 -0.006 0.000 1.049 81 K CA 2.003 58.296 56.287 0.010 0.000 0.931 81 K CB -0.090 32.398 32.500 -0.019 0.000 0.714 81 K HN 0.415 nan 8.250 nan 0.000 0.440 82 E N 0.381 120.574 120.200 -0.012 0.000 2.038 82 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 82 E C 1.715 178.329 176.600 0.024 0.000 1.000 82 E CA 2.305 58.715 56.400 0.016 0.000 0.803 82 E CB -0.559 29.144 29.700 0.005 0.000 0.750 82 E HN 0.282 nan 8.360 nan 0.000 0.448 83 T N 0.618 115.181 114.554 0.015 0.000 2.720 83 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 83 T C 1.493 176.213 174.700 0.033 0.000 1.037 83 T CA 1.345 63.467 62.100 0.037 0.000 1.144 83 T CB -0.222 68.695 68.868 0.083 0.000 0.864 83 T HN 0.057 nan 8.240 nan 0.000 0.444 84 L N 0.686 121.930 121.223 0.036 0.000 2.240 84 L HA 0.256 4.596 4.340 -0.000 0.000 0.211 84 L C 2.623 179.452 176.870 -0.069 0.000 1.106 84 L CA 0.887 55.726 54.840 -0.002 0.000 0.793 84 L CB -1.136 40.929 42.059 0.011 0.000 0.927 84 L HN 0.222 nan 8.230 nan 0.000 0.446 85 A N -0.703 122.093 122.820 -0.039 0.000 1.970 85 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 85 A C 1.963 179.589 177.584 0.070 0.000 1.170 85 A CA 0.591 52.608 52.037 -0.033 0.000 0.645 85 A CB -0.270 18.843 19.000 0.188 0.000 0.816 85 A HN 0.333 nan 8.150 nan 0.000 0.447 86 R N 0.534 121.074 120.500 0.068 0.000 2.547 86 R HA 0.061 4.401 4.340 -0.000 0.000 0.258 86 R C 1.220 177.545 176.300 0.041 0.000 1.115 86 R CA 0.764 56.910 56.100 0.077 0.000 1.152 86 R CB -0.341 29.996 30.300 0.062 0.000 1.221 86 R HN 0.732 nan 8.270 nan 0.000 0.539 87 T N -1.978 112.581 114.554 0.007 0.000 2.904 87 T HA 0.101 4.451 4.350 -0.000 0.000 0.243 87 T C 0.945 175.648 174.700 0.004 0.000 1.024 87 T CA 0.229 62.325 62.100 -0.007 0.000 1.158 87 T CB 0.308 69.153 68.868 -0.038 0.000 0.867 87 T HN 0.106 nan 8.240 nan 0.000 0.429 88 R N 1.541 122.041 120.500 -0.001 0.000 2.533 88 R HA 0.356 4.696 4.340 -0.000 0.000 0.288 88 R C -2.161 174.186 176.300 0.078 0.000 1.039 88 R CA -1.846 54.276 56.100 0.036 0.000 0.909 88 R CB 2.335 32.649 30.300 0.023 0.000 1.195 88 R HN 0.164 nan 8.270 nan 0.000 0.438 89 P HA -0.126 nan 4.420 nan 0.000 0.214 89 P C 0.833 178.209 177.300 0.127 0.000 1.162 89 P CA 1.349 64.557 63.100 0.180 0.000 0.874 89 P CB 0.288 32.051 31.700 0.105 0.000 0.784 90 T N 1.395 115.923 114.554 -0.043 0.000 2.529 90 T HA -0.082 4.268 4.350 -0.000 0.000 0.261 90 T C 1.276 175.840 174.700 -0.227 0.000 1.110 90 T CA 1.429 63.365 62.100 -0.273 0.000 1.192 90 T CB -1.317 67.019 68.868 -0.887 0.000 0.864 90 T HN 0.294 nan 8.240 nan 0.000 0.407 91 A N 1.225 123.879 122.820 -0.277 0.000 2.580 91 A HA 0.174 4.494 4.320 -0.000 0.000 0.244 91 A C 1.565 179.155 177.584 0.010 0.000 1.045 91 A CA 0.009 51.953 52.037 -0.154 0.000 0.761 91 A CB -0.005 18.926 19.000 -0.115 0.000 0.962 91 A HN 0.324 nan 8.150 nan 0.000 0.512 92 V N 3.037 122.967 119.914 0.025 0.000 2.788 92 V HA -0.115 4.005 4.120 -0.000 0.000 0.251 92 V C 1.904 178.094 176.094 0.159 0.000 1.068 92 V CA 2.122 64.519 62.300 0.162 0.000 1.090 92 V CB -0.821 31.040 31.823 0.064 0.000 0.710 92 V HN 0.973 nan 8.190 nan 0.000 0.467 93 N N 0.542 119.260 118.700 0.029 0.000 2.137 93 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 93 N C 1.575 177.144 175.510 0.098 0.000 1.017 93 N CA 1.833 54.917 53.050 0.057 0.000 0.859 93 N CB -0.559 37.908 38.487 -0.033 0.000 1.002 93 N HN 0.466 nan 8.380 nan 0.000 0.428 94 L N -0.090 121.077 121.223 -0.093 0.000 2.021 94 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 94 L C 1.497 178.135 176.870 -0.387 0.000 1.074 94 L CA 1.773 56.417 54.840 -0.326 0.000 0.760 94 L CB -0.666 41.011 42.059 -0.637 0.000 0.889 94 L HN 0.134 nan 8.230 nan 0.000 0.433 95 F N -2.581 117.386 119.950 0.028 0.000 2.234 95 F HA -0.100 4.427 4.527 -0.000 0.000 0.296 95 F C 2.212 178.023 175.800 0.018 0.000 1.089 95 F CA 1.265 59.264 58.000 -0.002 0.000 1.343 95 F CB -1.087 37.912 39.000 -0.001 0.000 1.040 95 F HN 0.241 nan 8.300 nan 0.000 0.498 96 W N 1.636 122.967 121.300 0.052 0.000 2.321 96 W HA -0.251 4.409 4.660 0.000 0.000 0.306 96 W C 2.340 178.804 176.519 -0.092 0.000 1.217 96 W CA 2.293 59.627 57.345 -0.018 0.000 1.257 96 W CB -0.430 29.016 29.460 -0.024 0.000 1.145 96 W HN -0.021 nan 8.180 nan 0.000 0.509 97 A N 0.299 123.118 122.820 -0.001 0.000 1.873 97 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 97 A C 2.110 179.452 177.584 -0.404 0.000 1.186 97 A CA 1.729 53.585 52.037 -0.301 0.000 0.616 97 A CB -1.125 17.834 19.000 -0.070 0.000 0.823 97 A HN 0.380 nan 8.150 nan 0.000 0.442 98 L N -0.271 120.765 121.223 -0.312 0.000 2.083 98 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 98 L C 2.315 178.908 176.870 -0.461 0.000 1.083 98 L CA 1.606 56.199 54.840 -0.410 0.000 0.752 98 L CB -0.666 41.225 42.059 -0.279 0.000 0.899 98 L HN 0.530 nan 8.230 nan 0.000 0.433 99 N N -0.740 117.769 118.700 -0.320 0.000 2.171 99 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 99 N C 1.238 176.522 175.510 -0.376 0.000 1.021 99 N CA 0.076 52.953 53.050 -0.288 0.000 0.854 99 N CB 0.151 38.540 38.487 -0.163 0.000 0.994 99 N HN 0.228 nan 8.380 nan 0.000 0.426 103 K N 1.267 121.520 120.400 -0.245 0.000 2.113 103 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 103 K C 1.832 178.405 176.600 -0.044 0.000 1.047 103 K CA 1.872 58.111 56.287 -0.081 0.000 0.928 103 K CB 0.029 32.474 32.500 -0.091 0.000 0.716 103 K HN 0.097 nan 8.250 nan 0.000 0.446 104 V N 0.939 120.803 119.914 -0.084 0.000 2.358 104 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 104 V C 2.037 178.149 176.094 0.030 0.000 1.047 104 V CA 1.840 64.117 62.300 -0.038 0.000 1.035 104 V CB -0.649 31.135 31.823 -0.065 0.000 0.658 104 V HN 0.368 nan 8.190 nan 0.000 0.452 105 F N 0.536 120.454 119.950 -0.052 0.000 2.134 105 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 105 F C 2.079 177.941 175.800 0.103 0.000 1.097 105 F CA 1.404 59.407 58.000 0.004 0.000 1.264 105 F CB -0.576 38.433 39.000 0.015 0.000 1.001 105 F HN 0.133 nan 8.300 nan 0.000 0.479 106 F N 0.715 120.467 119.950 -0.329 0.000 2.234 106 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 106 F C 2.092 177.708 175.800 -0.307 0.000 1.087 106 F CA 0.937 58.693 58.000 -0.407 0.000 1.340 106 F CB -0.261 38.652 39.000 -0.146 0.000 1.031 106 F HN 0.063 nan 8.300 nan 0.000 0.500 107 E N -0.269 119.926 120.200 -0.008 0.000 2.502 107 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 107 E C 0.028 176.587 176.600 -0.070 0.000 1.062 107 E CA 0.341 56.718 56.400 -0.038 0.000 0.867 107 E CB -0.039 29.650 29.700 -0.018 0.000 0.888 107 E HN 0.458 nan 8.360 nan 0.000 0.510 108 N N -0.859 117.773 118.700 -0.113 0.000 2.217 108 N HA 0.154 4.894 4.740 -0.000 0.000 0.239 108 N C 0.636 176.075 175.510 -0.119 0.000 1.330 108 N CA 0.249 53.250 53.050 -0.082 0.000 0.838 108 N CB 0.949 39.421 38.487 -0.024 0.000 1.287 108 N HN 0.016 nan 8.380 nan 0.000 0.498 109 A N 0.747 123.394 122.820 -0.288 0.000 1.927 109 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 109 A C 1.539 179.078 177.584 -0.077 0.000 1.185 109 A CA 1.793 53.644 52.037 -0.311 0.000 0.639 109 A CB -0.249 18.456 19.000 -0.492 0.000 0.820 109 A HN 0.201 nan 8.150 nan 0.000 0.451 110 D N -0.719 119.638 120.400 -0.071 0.000 2.277 110 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 110 D C 0.663 176.959 176.300 -0.007 0.000 0.962 110 D CA 0.163 54.145 54.000 -0.029 0.000 0.865 110 D CB -0.175 40.605 40.800 -0.034 0.000 0.939 110 D HN 0.164 nan 8.370 nan 0.000 0.510 111 R N 1.377 121.874 120.500 -0.004 0.000 2.817 111 R HA -0.019 4.321 4.340 -0.000 0.000 0.264 111 R C 1.382 177.701 176.300 0.032 0.000 1.009 111 R CA 0.225 56.334 56.100 0.014 0.000 1.133 111 R CB 0.299 30.610 30.300 0.019 0.000 1.013 111 R HN 0.084 nan 8.270 nan 0.000 0.453 112 E N 0.937 121.159 120.200 0.036 0.000 2.318 112 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 112 E C -0.077 176.562 176.600 0.065 0.000 0.998 112 E CA 0.718 57.144 56.400 0.044 0.000 0.859 112 E CB 0.139 29.860 29.700 0.034 0.000 0.812 112 E HN 0.474 nan 8.360 nan 0.000 0.492 113 N N 0.646 119.393 118.700 0.077 0.000 2.598 113 N HA 0.058 4.798 4.740 -0.000 0.000 0.309 113 N C 0.791 176.385 175.510 0.140 0.000 1.645 113 N CA -0.102 53.015 53.050 0.112 0.000 0.936 113 N CB 0.733 39.282 38.487 0.103 0.000 1.323 113 N HN -0.101 nan 8.380 nan 0.000 0.497 114 L N 0.327 121.630 121.223 0.133 0.000 2.010 114 L HA -0.211 4.129 4.340 -0.000 0.000 0.219 114 L C 1.747 178.705 176.870 0.146 0.000 1.077 114 L CA 1.818 56.739 54.840 0.136 0.000 0.773 114 L CB -0.718 41.434 42.059 0.154 0.000 0.892 114 L HN 0.368 nan 8.230 nan 0.000 0.436 115 F N 0.469 120.461 119.950 0.071 0.000 2.043 115 F HA -0.336 4.191 4.527 -0.000 0.000 0.297 115 F C 2.309 178.171 175.800 0.103 0.000 1.118 115 F CA 2.264 60.316 58.000 0.087 0.000 1.202 115 F CB -0.260 38.801 39.000 0.101 0.000 0.965 115 F HN 0.211 nan 8.300 nan 0.000 0.482 116 E N 0.664 121.066 120.200 0.335 0.000 2.085 116 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 116 E C 2.244 178.880 176.600 0.059 0.000 0.994 116 E CA 1.971 58.506 56.400 0.225 0.000 0.801 116 E CB -0.488 29.345 29.700 0.223 0.000 0.743 116 E HN 0.530 nan 8.360 nan 0.000 0.453 117 I N 0.367 120.964 120.570 0.046 0.000 2.163 117 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 117 I C 2.178 178.261 176.117 -0.057 0.000 1.085 117 I CA 1.058 62.361 61.300 0.005 0.000 1.347 117 I CB -0.294 37.720 38.000 0.023 0.000 1.044 117 I HN 0.111 nan 8.210 nan 0.000 0.408 118 L N 0.261 121.431 121.223 -0.089 0.000 2.093 118 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 118 L C 2.637 179.352 176.870 -0.258 0.000 1.085 118 L CA 1.350 56.101 54.840 -0.147 0.000 0.755 118 L CB -0.629 41.338 42.059 -0.152 0.000 0.904 118 L HN 0.340 nan 8.230 nan 0.000 0.435 119 E N 0.538 120.560 120.200 -0.295 0.000 2.085 119 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 119 E C 1.841 178.320 176.600 -0.202 0.000 0.994 119 E CA 1.335 57.572 56.400 -0.271 0.000 0.801 119 E CB 0.100 29.745 29.700 -0.091 0.000 0.743 119 E HN 0.467 nan 8.360 nan 0.000 0.453 120 N N 0.786 119.414 118.700 -0.120 0.000 2.223 120 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 120 N C 1.664 177.056 175.510 -0.196 0.000 1.016 120 N CA 0.802 53.786 53.050 -0.111 0.000 0.863 120 N CB -0.220 38.240 38.487 -0.046 0.000 0.983 120 N HN 0.228 nan 8.380 nan 0.000 0.429 121 E N 1.015 121.082 120.200 -0.222 0.000 2.047 121 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 121 E C 1.857 178.229 176.600 -0.380 0.000 0.987 121 E CA 0.761 57.006 56.400 -0.258 0.000 0.799 121 E CB -0.214 29.345 29.700 -0.236 0.000 0.752 121 E HN 0.291 nan 8.360 nan 0.000 0.449 122 A N 0.867 123.364 122.820 -0.539 0.000 1.902 122 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 122 A C 2.205 179.310 177.584 -0.798 0.000 1.181 122 A CA 1.037 52.542 52.037 -0.886 0.000 0.623 122 A CB -0.522 17.552 19.000 -1.544 0.000 0.818 122 A HN 0.212 nan 8.150 nan 0.000 0.443 123 L N -0.210 120.675 121.223 -0.564 0.000 2.093 123 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 123 L C 1.446 177.848 176.870 -0.779 0.000 1.085 123 L CA 1.544 56.097 54.840 -0.478 0.000 0.755 123 L CB -0.685 41.179 42.059 -0.325 0.000 0.904 123 L HN 0.453 nan 8.230 nan 0.000 0.435 127 Y N 1.664 122.000 120.300 0.061 0.000 2.286 127 Y HA 0.074 4.624 4.550 -0.000 0.000 0.293 127 Y C 2.096 178.018 175.900 0.037 0.000 1.124 127 Y CA 1.071 59.202 58.100 0.051 0.000 1.178 127 Y CB -0.605 37.881 38.460 0.043 0.000 1.010 127 Y HN 0.505 nan 8.280 nan 0.000 0.536 128 E N -0.170 120.144 120.200 0.190 0.000 2.338 128 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 128 E C 1.257 177.916 176.600 0.098 0.000 1.007 128 E CA 1.044 57.517 56.400 0.121 0.000 0.849 128 E CB -0.066 29.697 29.700 0.104 0.000 0.774 128 E HN 0.458 nan 8.360 nan 0.000 0.506 129 D N 0.949 121.417 120.400 0.114 0.000 2.120 129 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 129 D C 1.841 178.192 176.300 0.084 0.000 0.972 129 D CA 0.751 54.805 54.000 0.090 0.000 0.837 129 D CB 0.086 40.950 40.800 0.106 0.000 0.989 129 D HN 0.045 nan 8.370 nan 0.000 0.469 130 I N 0.587 121.220 120.570 0.104 0.000 2.361 130 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 130 I C 2.062 178.177 176.117 -0.003 0.000 1.133 130 I CA 0.846 62.189 61.300 0.071 0.000 1.413 130 I CB -0.224 37.819 38.000 0.072 0.000 1.073 130 I HN 0.092 nan 8.210 nan 0.000 0.424 131 E N 0.532 120.738 120.200 0.010 0.000 2.072 131 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 131 E C 2.400 178.983 176.600 -0.028 0.000 0.982 131 E CA 0.951 57.335 56.400 -0.027 0.000 0.803 131 E CB -0.387 29.316 29.700 0.005 0.000 0.755 131 E HN 0.280 nan 8.360 nan 0.000 0.453 132 V N 2.107 122.022 119.914 0.002 0.000 2.867 132 V HA -0.216 3.904 4.120 -0.000 0.000 0.260 132 V C 1.715 177.813 176.094 0.007 0.000 1.099 132 V CA 1.461 63.759 62.300 -0.004 0.000 1.122 132 V CB -0.683 31.134 31.823 -0.010 0.000 0.708 132 V HN 0.268 nan 8.190 nan 0.000 0.490 133 N N -0.142 118.574 118.700 0.028 0.000 2.220 133 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 133 N C 1.811 177.385 175.510 0.106 0.000 1.023 133 N CA 0.666 53.786 53.050 0.116 0.000 0.856 133 N CB -0.061 38.549 38.487 0.206 0.000 0.997 133 N HN 0.397 nan 8.380 nan 0.000 0.429 134 K N 0.896 121.157 120.400 -0.232 0.000 2.209 134 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 134 K C 1.897 178.404 176.600 -0.155 0.000 1.048 134 K CA 0.899 56.843 56.287 -0.571 0.000 0.940 134 K CB 0.014 32.134 32.500 -0.634 0.000 0.729 134 K HN 0.165 nan 8.250 nan 0.000 0.451 135 A N 1.670 124.445 122.820 -0.075 0.000 1.835 135 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 135 A C 2.061 179.648 177.584 0.006 0.000 1.210 135 A CA 0.663 52.681 52.037 -0.032 0.000 0.605 135 A CB -0.574 18.408 19.000 -0.030 0.000 0.860 135 A HN 0.262 nan 8.150 nan 0.000 0.447 136 I N 0.068 120.648 120.570 0.018 0.000 2.381 136 I HA -0.229 3.941 4.170 -0.000 0.000 0.255 136 I C 1.929 178.074 176.117 0.046 0.000 1.140 136 I CA 1.432 62.744 61.300 0.020 0.000 1.404 136 I CB -0.110 37.901 38.000 0.019 0.000 1.075 136 I HN 0.343 nan 8.210 nan 0.000 0.433 137 G N -0.294 108.576 108.800 0.117 0.000 2.985 137 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.209 137 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.209 137 G C 1.508 176.472 174.900 0.106 0.000 1.165 137 G CA -0.010 45.184 45.100 0.158 0.000 0.776 137 G HN 0.350 nan 8.290 nan 0.000 0.541 138 K N -0.025 120.410 120.400 0.058 0.000 2.370 138 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 138 K C 0.826 177.424 176.600 -0.004 0.000 1.070 138 K CA -0.181 56.122 56.287 0.027 0.000 0.998 138 K CB 0.385 32.893 32.500 0.014 0.000 0.911 138 K HN 0.006 nan 8.250 nan 0.000 0.533 139 N N 0.636 119.327 118.700 -0.014 0.000 2.362 139 N HA 0.034 4.774 4.740 -0.000 0.000 0.211 139 N C 0.715 176.186 175.510 -0.065 0.000 1.170 139 N CA 0.339 53.368 53.050 -0.036 0.000 0.828 139 N CB 1.157 39.624 38.487 -0.033 0.000 1.034 139 N HN 0.299 nan 8.380 nan 0.000 0.475 140 G N -0.451 108.315 108.800 -0.057 0.000 2.571 140 G HA2 0.114 4.074 3.960 -0.000 0.000 0.204 140 G HA3 0.114 4.074 3.960 -0.000 0.000 0.204 140 G C 0.947 175.806 174.900 -0.068 0.000 1.315 140 G CA 0.292 45.335 45.100 -0.095 0.000 0.593 140 G HN 0.246 nan 8.290 nan 0.000 1.002 141 A N 0.579 123.385 122.820 -0.023 0.000 2.265 141 A HA 0.180 4.500 4.320 -0.000 0.000 0.203 141 A C 1.857 179.432 177.584 -0.015 0.000 1.285 141 A CA 1.270 53.303 52.037 -0.008 0.000 0.839 141 A CB -0.402 18.607 19.000 0.016 0.000 0.758 141 A HN 0.505 nan 8.150 nan 0.000 0.502 142 Q N -1.452 118.326 119.800 -0.036 0.000 2.387 142 Q HA 0.157 4.497 4.340 -0.000 0.000 0.212 142 Q C 0.700 176.680 176.000 -0.034 0.000 0.925 142 Q CA 0.271 56.054 55.803 -0.033 0.000 0.901 142 Q CB -0.047 28.666 28.738 -0.043 0.000 1.020 142 Q HN 0.528 nan 8.270 nan 0.000 0.545 143 L N 0.922 122.105 121.223 -0.067 0.000 2.675 143 L HA 0.095 4.435 4.340 -0.000 0.000 0.238 143 L C 0.226 177.126 176.870 0.050 0.000 1.155 143 L CA 0.988 55.804 54.840 -0.040 0.000 0.881 143 L CB -0.162 41.772 42.059 -0.209 0.000 1.008 143 L HN 0.140 nan 8.230 nan 0.000 0.443 144 I N 0.234 120.820 120.570 0.027 0.000 2.354 144 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 144 I C 0.062 176.188 176.117 0.016 0.000 1.007 144 I CA -0.645 60.678 61.300 0.038 0.000 1.167 144 I CB 0.895 38.911 38.000 0.028 0.000 1.320 144 I HN 0.046 nan 8.210 nan 0.000 0.458 145 K N 4.645 125.053 120.400 0.014 0.000 2.298 145 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 145 K C 0.009 176.603 176.600 -0.009 0.000 1.032 145 K CA -0.621 55.666 56.287 0.001 0.000 0.958 145 K CB 0.749 33.249 32.500 -0.000 0.000 0.978 145 K HN 0.467 nan 8.250 nan 0.000 0.472 146 D N 2.005 122.400 120.400 -0.009 0.000 2.479 146 D HA -0.062 4.578 4.640 -0.000 0.000 0.257 146 D C 0.749 177.037 176.300 -0.019 0.000 1.230 146 D CA 1.463 55.456 54.000 -0.012 0.000 0.912 146 D CB 0.244 41.039 40.800 -0.008 0.000 1.130 146 D HN 0.826 nan 8.370 nan 0.000 0.515 147 G N 2.608 111.392 108.800 -0.026 0.000 2.138 147 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.193 147 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.193 147 G C 0.303 175.169 174.900 -0.057 0.000 0.998 147 G CA 0.370 45.449 45.100 -0.036 0.000 0.668 147 G HN 0.850 nan 8.290 nan 0.000 0.516 148 S N -0.871 114.791 115.700 -0.063 0.000 2.758 148 S HA 0.869 5.339 4.470 -0.000 0.000 0.292 148 S C -0.154 174.360 174.600 -0.143 0.000 1.131 148 S CA 0.087 58.231 58.200 -0.093 0.000 0.997 148 S CB 2.317 65.477 63.200 -0.067 0.000 1.111 148 S HN 0.607 nan 8.310 nan 0.000 0.552 149 T N 1.111 115.540 114.554 -0.207 0.000 2.812 149 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 149 T C -0.654 173.888 174.700 -0.262 0.000 0.990 149 T CA -0.403 61.494 62.100 -0.338 0.000 0.960 149 T CB 0.505 68.989 68.868 -0.640 0.000 0.948 149 T HN 0.565 nan 8.240 nan 0.000 0.438 150 I N 3.077 123.530 120.570 -0.195 0.000 2.509 150 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 150 I C -0.857 175.245 176.117 -0.024 0.000 1.020 150 I CA -1.180 60.069 61.300 -0.085 0.000 1.088 150 I CB 2.112 40.100 38.000 -0.020 0.000 1.267 150 I HN 0.379 nan 8.210 nan 0.000 0.430 151 L N 6.326 127.575 121.223 0.043 0.000 2.292 151 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 151 L C -0.141 176.815 176.870 0.143 0.000 1.065 151 L CA 0.603 55.528 54.840 0.142 0.000 0.806 151 L CB 1.313 43.473 42.059 0.169 0.000 1.175 151 L HN 0.622 nan 8.230 nan 0.000 0.431 152 T N 2.462 117.118 114.554 0.169 0.000 2.927 152 T HA 0.533 4.883 4.350 -0.000 0.000 0.286 152 T C -1.345 173.501 174.700 0.243 0.000 1.040 152 T CA -0.517 61.682 62.100 0.164 0.000 1.010 152 T CB 1.328 70.266 68.868 0.117 0.000 1.177 152 T HN 0.649 nan 8.240 nan 0.000 0.546 153 H N -1.364 117.765 119.070 0.098 0.000 2.954 153 H HA 0.516 5.072 4.556 -0.000 0.000 0.361 153 H C 0.068 175.448 175.328 0.087 0.000 1.122 153 H CA -0.052 56.057 56.048 0.101 0.000 1.217 153 H CB 1.002 30.841 29.762 0.129 0.000 1.776 153 H HN 1.062 nan 8.280 nan 0.000 0.533 154 C N 3.855 122.966 119.300 -0.315 0.000 0.168 154 C HA -0.254 4.206 4.460 -0.000 0.000 0.017 154 C C -0.142 174.830 174.990 -0.030 0.000 0.171 154 C CA 1.044 59.963 59.018 -0.164 0.000 0.499 154 C CB -1.518 26.183 27.740 -0.065 0.000 3.212 154 C HN 1.105 nan 8.230 nan 0.000 1.118 155 N N 0.388 119.098 118.700 0.015 0.000 2.690 155 N HA 0.611 5.351 4.740 -0.000 0.000 0.255 155 N C -0.440 175.099 175.510 0.048 0.000 1.195 155 N CA 0.508 53.580 53.050 0.037 0.000 0.790 155 N CB 1.039 39.553 38.487 0.045 0.000 1.216 155 N HN 1.127 nan 8.380 nan 0.000 0.528 156 A N 1.740 124.586 122.820 0.044 0.000 3.163 156 A HA 0.564 4.883 4.320 -0.000 0.000 0.283 156 A C 0.846 178.447 177.584 0.028 0.000 1.412 156 A CA -0.131 51.929 52.037 0.039 0.000 1.053 156 A CB -0.559 18.461 19.000 0.034 0.000 1.082 156 A HN 0.591 nan 8.150 nan 0.000 0.639 157 G N -1.352 107.469 108.800 0.035 0.000 2.890 157 G HA2 0.473 4.433 3.960 -0.000 0.000 0.189 157 G HA3 0.473 4.433 3.960 -0.000 0.000 0.189 157 G C 1.179 176.107 174.900 0.046 0.000 1.342 157 G CA 0.193 45.306 45.100 0.022 0.000 1.026 157 G HN 0.566 nan 8.290 nan 0.000 0.579 158 A N -0.930 121.920 122.820 0.050 0.000 1.978 158 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 158 A C 2.281 179.936 177.584 0.118 0.000 1.170 158 A CA 1.211 53.303 52.037 0.093 0.000 0.636 158 A CB -0.493 18.567 19.000 0.099 0.000 0.810 158 A HN 0.389 nan 8.150 nan 0.000 0.448 159 L N -1.463 119.830 121.223 0.118 0.000 2.478 159 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 159 L C 2.331 179.252 176.870 0.085 0.000 1.140 159 L CA 0.637 55.542 54.840 0.109 0.000 0.842 159 L CB -0.151 41.967 42.059 0.099 0.000 0.953 159 L HN 0.400 nan 8.230 nan 0.000 0.452 160 A N -0.671 122.196 122.820 0.078 0.000 2.387 160 A HA 0.262 4.582 4.320 -0.000 0.000 0.234 160 A C 0.839 178.463 177.584 0.067 0.000 1.253 160 A CA 0.496 52.573 52.037 0.067 0.000 0.894 160 A CB -0.292 18.743 19.000 0.059 0.000 0.963 160 A HN 0.372 nan 8.150 nan 0.000 0.508 161 T N -5.905 108.699 114.554 0.084 0.000 2.654 161 T HA 0.398 4.748 4.350 -0.000 0.000 0.289 161 T C 0.768 175.538 174.700 0.118 0.000 1.062 161 T CA 0.240 62.394 62.100 0.090 0.000 1.041 161 T CB 0.761 69.683 68.868 0.091 0.000 1.417 161 T HN -0.036 nan 8.240 nan 0.000 0.510 162 V N 0.432 120.425 119.914 0.131 0.000 2.453 162 V HA 0.191 4.311 4.120 -0.000 0.000 0.247 162 V C 0.663 176.855 176.094 0.162 0.000 1.048 162 V CA 2.088 64.484 62.300 0.159 0.000 1.049 162 V CB -0.898 31.031 31.823 0.177 0.000 0.672 162 V HN 1.057 nan 8.190 nan 0.000 0.457 163 D N -5.622 114.875 120.400 0.162 0.000 2.742 163 D HA 0.277 4.917 4.640 -0.000 0.000 0.262 163 D C -0.249 176.200 176.300 0.249 0.000 1.240 163 D CA -0.316 53.793 54.000 0.182 0.000 0.752 163 D CB 0.554 41.456 40.800 0.169 0.000 1.290 163 D HN -0.063 nan 8.370 nan 0.000 0.420 164 Y N 1.342 121.676 120.300 0.057 0.000 2.734 164 Y HA -0.278 4.272 4.550 -0.000 0.000 0.481 164 Y C 0.696 176.620 175.900 0.040 0.000 1.145 164 Y CA 3.764 61.888 58.100 0.041 0.000 2.851 164 Y CB -1.458 37.020 38.460 0.031 0.000 1.011 164 Y HN 1.580 nan 8.280 nan 0.000 0.572 165 G N -1.652 107.239 108.800 0.152 0.000 2.612 165 G HA2 0.245 4.205 3.960 -0.000 0.000 0.686 165 G HA3 0.245 4.205 3.960 -0.000 0.000 0.686 165 G C 0.337 175.277 174.900 0.067 0.000 1.274 165 G CA 0.320 45.452 45.100 0.054 0.000 0.849 165 G HN 1.173 nan 8.290 nan 0.000 0.595 166 T N -1.476 113.099 114.554 0.035 0.000 3.440 166 T HA 0.553 4.903 4.350 -0.000 0.000 0.209 166 T C 2.696 177.399 174.700 0.004 0.000 0.906 166 T CA 2.287 64.404 62.100 0.029 0.000 1.757 166 T CB -0.811 68.064 68.868 0.010 0.000 1.568 166 T HN 2.154 nan 8.240 nan 0.000 0.454 167 A N 1.349 124.167 122.820 -0.003 0.000 1.892 167 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 167 A C 2.518 180.090 177.584 -0.020 0.000 1.188 167 A CA 1.741 53.773 52.037 -0.007 0.000 0.631 167 A CB -1.377 17.624 19.000 0.001 0.000 0.822 167 A HN 0.619 nan 8.150 nan 0.000 0.447 168 L N -0.836 120.366 121.223 -0.034 0.000 2.465 168 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 168 L C 2.607 179.375 176.870 -0.171 0.000 1.145 168 L CA 0.746 55.543 54.840 -0.072 0.000 0.834 168 L CB -0.817 41.208 42.059 -0.057 0.000 0.944 168 L HN 0.540 nan 8.230 nan 0.000 0.451 169 G N -0.100 108.595 108.800 -0.175 0.000 2.408 169 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 169 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 169 G C 1.598 176.402 174.900 -0.159 0.000 1.150 169 G CA 0.599 45.493 45.100 -0.343 0.000 0.776 169 G HN 0.151 nan 8.290 nan 0.000 0.542 170 V N 1.337 121.225 119.914 -0.044 0.000 2.220 170 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 170 V C 2.730 178.807 176.094 -0.027 0.000 1.049 170 V CA 1.708 64.004 62.300 -0.006 0.000 1.003 170 V CB -0.548 31.272 31.823 -0.005 0.000 0.634 170 V HN 0.270 nan 8.190 nan 0.000 0.444 171 I N -0.121 120.423 120.570 -0.044 0.000 2.236 171 I HA -0.259 3.911 4.170 -0.000 0.000 0.249 171 I C 2.559 178.638 176.117 -0.062 0.000 1.102 171 I CA 1.631 62.906 61.300 -0.041 0.000 1.365 171 I CB -0.693 37.285 38.000 -0.037 0.000 1.051 171 I HN 0.221 nan 8.210 nan 0.000 0.420 172 R N -0.157 120.262 120.500 -0.134 0.000 2.092 172 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 172 R C 2.319 178.605 176.300 -0.024 0.000 1.119 172 R CA 1.360 57.362 56.100 -0.163 0.000 0.970 172 R CB -0.499 29.511 30.300 -0.483 0.000 0.864 172 R HN 0.399 nan 8.270 nan 0.000 0.440 173 A N 1.009 123.853 122.820 0.040 0.000 1.929 173 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 173 A C 2.317 179.931 177.584 0.049 0.000 1.176 173 A CA 1.322 53.425 52.037 0.111 0.000 0.628 173 A CB -0.538 18.544 19.000 0.136 0.000 0.816 173 A HN 0.364 nan 8.150 nan 0.000 0.444 174 A N -0.243 122.589 122.820 0.021 0.000 1.851 174 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 174 A C 2.180 179.769 177.584 0.008 0.000 1.195 174 A CA 1.992 54.035 52.037 0.010 0.000 0.622 174 A CB -1.149 17.851 19.000 0.000 0.000 0.831 174 A HN 0.461 nan 8.150 nan 0.000 0.444 175 V N 0.146 120.062 119.914 0.002 0.000 2.469 175 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 175 V C 2.348 178.449 176.094 0.011 0.000 1.064 175 V CA 2.312 64.613 62.300 0.002 0.000 1.066 175 V CB -0.945 30.874 31.823 -0.006 0.000 0.667 175 V HN 0.639 nan 8.190 nan 0.000 0.461 176 E N 0.550 120.765 120.200 0.025 0.000 2.106 176 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 176 E C 2.408 179.024 176.600 0.026 0.000 0.984 176 E CA 1.475 57.897 56.400 0.035 0.000 0.806 176 E CB -0.201 29.540 29.700 0.067 0.000 0.750 176 E HN 0.768 nan 8.360 nan 0.000 0.458 177 S N -1.105 114.608 115.700 0.023 0.000 2.355 177 S HA -0.001 4.469 4.470 -0.000 0.000 0.222 177 S C 1.702 176.308 174.600 0.009 0.000 1.031 177 S CA 1.221 59.430 58.200 0.015 0.000 0.993 177 S CB 0.327 63.534 63.200 0.013 0.000 0.859 177 S HN 0.366 nan 8.310 nan 0.000 0.453 178 G N 0.711 109.515 108.800 0.008 0.000 3.611 178 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.217 178 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.217 178 G C -0.504 174.397 174.900 0.001 0.000 1.023 178 G CA -0.422 44.680 45.100 0.004 0.000 0.887 178 G HN 0.448 nan 8.290 nan 0.000 0.420 179 K N 2.200 122.600 120.400 0.000 0.000 2.438 179 K HA 0.082 4.402 4.320 -0.000 0.000 0.270 179 K C 0.174 176.770 176.600 -0.005 0.000 1.095 179 K CA 0.498 56.783 56.287 -0.003 0.000 1.174 179 K CB 0.259 32.757 32.500 -0.004 0.000 0.830 179 K HN 0.338 nan 8.250 nan 0.000 0.487 180 R N 3.967 124.463 120.500 -0.007 0.000 2.298 180 R HA 0.364 4.704 4.340 -0.000 0.000 0.310 180 R C 0.394 176.685 176.300 -0.016 0.000 1.068 180 R CA -0.175 55.921 56.100 -0.007 0.000 0.957 180 R CB 0.086 30.383 30.300 -0.005 0.000 1.003 180 R HN 0.610 nan 8.270 nan 0.000 0.454 181 I N -1.312 119.249 120.570 -0.016 0.000 3.093 181 I HA 0.582 4.752 4.170 -0.000 0.000 0.308 181 I C -0.919 175.185 176.117 -0.022 0.000 1.303 181 I CA -1.636 59.645 61.300 -0.032 0.000 0.975 181 I CB 2.445 40.424 38.000 -0.035 0.000 1.286 181 I HN 0.579 nan 8.210 nan 0.000 0.459 182 R N 2.292 122.760 120.500 -0.055 0.000 2.807 182 R HA 0.900 5.240 4.340 -0.000 0.000 0.276 182 R C -1.978 174.280 176.300 -0.070 0.000 0.979 182 R CA -0.856 55.234 56.100 -0.017 0.000 0.928 182 R CB 2.286 32.577 30.300 -0.015 0.000 1.191 182 R HN 0.498 nan 8.270 nan 0.000 0.471 183 V N 2.031 121.979 119.914 0.056 0.000 2.715 183 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 183 V C -0.988 175.307 176.094 0.335 0.000 1.054 183 V CA -0.771 61.575 62.300 0.077 0.000 0.928 183 V CB 1.756 33.635 31.823 0.094 0.000 1.007 183 V HN 0.566 nan 8.190 nan 0.000 0.437 184 F N 2.468 122.464 119.950 0.076 0.000 2.402 184 F HA 0.766 5.293 4.527 -0.000 0.000 0.355 184 F C 0.416 176.273 175.800 0.094 0.000 1.123 184 F CA -1.522 56.535 58.000 0.095 0.000 1.021 184 F CB 1.508 40.541 39.000 0.055 0.000 1.160 184 F HN 0.552 nan 8.300 nan 0.000 0.451 185 A N 3.190 126.171 122.820 0.268 0.000 2.287 185 A HA 0.550 4.870 4.320 -0.000 0.000 0.317 185 A C -0.635 177.027 177.584 0.131 0.000 1.220 185 A CA -0.767 51.373 52.037 0.173 0.000 0.835 185 A CB 0.331 19.407 19.000 0.125 0.000 1.180 185 A HN 0.544 nan 8.150 nan 0.000 0.500 186 D N 2.257 122.749 120.400 0.152 0.000 2.450 186 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 186 D C 1.578 177.908 176.300 0.050 0.000 1.162 186 D CA 0.461 54.548 54.000 0.145 0.000 0.879 186 D CB 0.903 41.898 40.800 0.324 0.000 1.163 186 D HN 0.736 nan 8.370 nan 0.000 0.472 187 E N 0.781 121.003 120.200 0.037 0.000 2.219 187 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 187 E C -0.187 176.391 176.600 -0.037 0.000 0.998 187 E CA 0.658 57.059 56.400 0.000 0.000 0.818 187 E CB -0.433 29.270 29.700 0.004 0.000 0.741 187 E HN 0.376 nan 8.360 nan 0.000 0.477 188 T N 1.531 116.060 114.554 -0.041 0.000 2.626 188 T HA -0.172 4.178 4.350 -0.000 0.000 0.494 188 T C -0.249 174.425 174.700 -0.043 0.000 0.803 188 T CA 0.489 62.518 62.100 -0.118 0.000 2.618 188 T CB -0.778 67.898 68.868 -0.319 0.000 1.693 188 T HN 0.299 nan 8.240 nan 0.000 0.539 189 R N 3.245 123.751 120.500 0.011 0.000 2.546 189 R HA 0.332 4.672 4.340 -0.000 0.000 0.266 189 R C -1.058 175.259 176.300 0.028 0.000 1.086 189 R CA -1.841 54.273 56.100 0.024 0.000 1.160 189 R CB 0.489 30.808 30.300 0.031 0.000 1.138 189 R HN 0.307 nan 8.270 nan 0.000 0.567 190 P HA -0.093 nan 4.420 nan 0.000 0.230 190 P C 0.917 178.271 177.300 0.089 0.000 1.168 190 P CA 0.936 64.068 63.100 0.053 0.000 0.793 190 P CB 0.099 31.829 31.700 0.051 0.000 0.851 191 Y N 1.278 121.542 120.300 -0.061 0.000 2.352 191 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 191 Y C 1.450 177.308 175.900 -0.069 0.000 1.136 191 Y CA 0.613 58.672 58.100 -0.068 0.000 1.227 191 Y CB -0.590 37.818 38.460 -0.086 0.000 0.991 191 Y HN -0.257 nan 8.280 nan 0.000 0.545 192 L N 0.063 121.273 121.223 -0.023 0.000 3.754 192 L HA -0.410 3.930 4.340 -0.000 0.000 0.410 192 L C 1.114 177.909 176.870 -0.126 0.000 1.230 192 L CA 0.482 55.265 54.840 -0.096 0.000 0.901 192 L CB -1.544 40.435 42.059 -0.132 0.000 1.982 192 L HN 0.229 nan 8.230 nan 0.000 0.822 193 Q N -0.154 119.618 119.800 -0.048 0.000 2.181 193 Q HA -0.135 4.205 4.340 -0.000 0.000 0.205 193 Q C 2.137 178.111 176.000 -0.044 0.000 0.980 193 Q CA 2.028 57.817 55.803 -0.024 0.000 0.862 193 Q CB -0.146 28.632 28.738 0.067 0.000 0.905 193 Q HN 0.731 nan 8.270 nan 0.000 0.429 194 G N 0.047 108.814 108.800 -0.055 0.000 2.402 194 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 194 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 194 G C 1.388 176.280 174.900 -0.013 0.000 1.162 194 G CA 0.690 45.773 45.100 -0.028 0.000 0.777 194 G HN 0.437 nan 8.290 nan 0.000 0.539 195 A N 0.221 123.018 122.820 -0.038 0.000 1.975 195 A HA 0.236 4.556 4.320 -0.000 0.000 0.215 195 A C 2.406 179.942 177.584 -0.080 0.000 1.170 195 A CA 0.889 52.903 52.037 -0.039 0.000 0.656 195 A CB -0.068 18.907 19.000 -0.042 0.000 0.821 195 A HN 0.316 nan 8.150 nan 0.000 0.449 196 R N -0.929 119.491 120.500 -0.134 0.000 2.156 196 R HA 0.282 4.622 4.340 -0.000 0.000 0.207 196 R C 1.560 177.755 176.300 -0.176 0.000 1.040 196 R CA 0.812 56.778 56.100 -0.224 0.000 1.013 196 R CB -0.111 30.000 30.300 -0.316 0.000 0.931 196 R HN 0.430 nan 8.270 nan 0.000 0.465 197 L N -1.090 120.081 121.223 -0.086 0.000 2.488 197 L HA 0.141 4.481 4.340 -0.000 0.000 0.186 197 L C 2.121 179.065 176.870 0.123 0.000 1.124 197 L CA 0.537 55.376 54.840 -0.001 0.000 0.838 197 L CB -0.722 41.326 42.059 -0.019 0.000 1.107 197 L HN -0.013 nan 8.230 nan 0.000 0.494 198 T N 0.918 115.515 114.554 0.072 0.000 2.607 198 T HA -0.264 4.085 4.350 -0.000 0.000 0.267 198 T C 1.967 176.723 174.700 0.093 0.000 1.049 198 T CA 1.925 64.072 62.100 0.078 0.000 1.162 198 T CB -0.377 68.522 68.868 0.052 0.000 0.863 198 T HN 0.409 nan 8.240 nan 0.000 0.424 199 A N 0.114 122.985 122.820 0.085 0.000 1.940 199 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 199 A C 2.054 179.700 177.584 0.103 0.000 1.176 199 A CA 1.786 53.870 52.037 0.079 0.000 0.631 199 A CB -1.152 17.882 19.000 0.057 0.000 0.814 199 A HN 0.734 nan 8.150 nan 0.000 0.446 200 W N 1.414 122.675 121.300 -0.065 0.000 2.354 200 W HA -0.224 4.436 4.660 -0.000 0.000 0.315 200 W C 2.320 178.814 176.519 -0.043 0.000 1.206 200 W CA 2.125 59.428 57.345 -0.071 0.000 1.290 200 W CB -0.210 29.186 29.460 -0.108 0.000 1.152 200 W HN 0.579 nan 8.180 nan 0.000 0.489 201 E N 0.035 120.340 120.200 0.174 0.000 2.204 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 201 E C 0.974 177.483 176.600 -0.152 0.000 0.989 201 E CA 0.530 56.876 56.400 -0.090 0.000 0.824 201 E CB -0.552 29.244 29.700 0.160 0.000 0.756 201 E HN 0.117 nan 8.360 nan 0.000 0.477 205 D N 1.247 121.553 120.400 -0.158 0.000 2.349 205 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 205 D C 0.895 177.154 176.300 -0.069 0.000 1.029 205 D CA 1.362 55.304 54.000 -0.096 0.000 0.879 205 D CB 0.570 41.318 40.800 -0.086 0.000 0.906 205 D HN 0.538 nan 8.370 nan 0.000 0.528 206 G N 1.486 110.241 108.800 -0.075 0.000 2.198 206 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 206 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 206 G C 0.246 175.128 174.900 -0.030 0.000 1.042 206 G CA -0.189 44.882 45.100 -0.048 0.000 0.791 206 G HN 0.344 nan 8.290 nan 0.000 0.502 207 I N -0.157 120.394 120.570 -0.032 0.000 2.488 207 I HA 0.371 4.541 4.170 -0.000 0.000 0.299 207 I C 0.648 176.775 176.117 0.016 0.000 0.984 207 I CA -0.973 60.322 61.300 -0.009 0.000 1.250 207 I CB 1.502 39.492 38.000 -0.017 0.000 1.389 207 I HN 0.152 nan 8.210 nan 0.000 0.488 208 E N 5.503 125.731 120.200 0.046 0.000 2.299 208 E HA 0.303 4.653 4.350 -0.000 0.000 0.272 208 E C -1.192 175.504 176.600 0.160 0.000 1.043 208 E CA -0.202 56.260 56.400 0.102 0.000 0.895 208 E CB 0.622 30.397 29.700 0.126 0.000 1.011 208 E HN 0.363 nan 8.360 nan 0.000 0.432 209 V N 2.529 122.549 119.914 0.176 0.000 2.760 209 V HA 0.576 4.696 4.120 -0.000 0.000 0.309 209 V C -1.325 174.913 176.094 0.240 0.000 1.077 209 V CA -1.005 61.437 62.300 0.237 0.000 0.910 209 V CB 1.252 33.148 31.823 0.121 0.000 1.008 209 V HN 0.533 nan 8.190 nan 0.000 0.424 210 Y N 2.161 122.586 120.300 0.208 0.000 2.361 210 Y HA 0.738 5.288 4.550 -0.000 0.000 0.337 210 Y C 0.086 176.006 175.900 0.033 0.000 0.965 210 Y CA -0.895 57.270 58.100 0.107 0.000 1.091 210 Y CB 2.330 40.839 38.460 0.083 0.000 1.182 210 Y HN 0.643 nan 8.280 nan 0.000 0.450 211 V N 5.812 125.773 119.914 0.079 0.000 2.567 211 V HA 0.540 4.660 4.120 -0.000 0.000 0.289 211 V C 0.079 176.170 176.094 -0.004 0.000 1.049 211 V CA -0.646 61.681 62.300 0.045 0.000 0.969 211 V CB 1.251 33.089 31.823 0.024 0.000 0.995 211 V HN 0.659 nan 8.190 nan 0.000 0.471 212 I N 0.708 121.277 120.570 -0.002 0.000 2.969 212 I HA 0.727 4.897 4.170 -0.000 0.000 0.307 212 I C 0.085 176.215 176.117 0.021 0.000 1.149 212 I CA -0.688 60.600 61.300 -0.020 0.000 1.008 212 I CB 2.499 40.458 38.000 -0.069 0.000 1.232 212 I HN 0.635 nan 8.210 nan 0.000 0.435 213 T N -1.091 113.477 114.554 0.022 0.000 2.899 213 T HA 0.172 4.522 4.350 -0.000 0.000 0.295 213 T C 0.581 175.317 174.700 0.060 0.000 1.033 213 T CA -0.327 61.794 62.100 0.036 0.000 1.084 213 T CB 0.913 69.796 68.868 0.025 0.000 0.979 213 T HN 0.645 nan 8.240 nan 0.000 0.532 214 D N 0.949 121.397 120.400 0.080 0.000 2.265 214 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 214 D C 0.934 177.280 176.300 0.077 0.000 0.977 214 D CA 0.742 54.808 54.000 0.111 0.000 0.871 214 D CB -0.222 40.665 40.800 0.144 0.000 0.925 214 D HN 0.481 nan 8.370 nan 0.000 0.485 218 G N -0.614 108.236 108.800 0.083 0.000 2.433 218 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 218 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 218 G C 1.472 176.452 174.900 0.133 0.000 1.186 218 G CA 1.414 46.559 45.100 0.075 0.000 0.779 218 G HN 0.684 nan 8.290 nan 0.000 0.543 219 W N 1.149 122.444 121.300 -0.008 0.000 2.311 219 W HA -0.013 4.647 4.660 -0.000 0.000 0.326 219 W C 1.096 177.620 176.519 0.009 0.000 1.239 219 W CA 0.500 57.842 57.345 -0.004 0.000 1.258 219 W CB -0.648 28.808 29.460 -0.006 0.000 1.165 219 W HN 0.010 nan 8.180 nan 0.000 0.466 223 R N 1.861 122.062 120.500 -0.499 0.000 2.340 223 R HA 0.098 4.438 4.340 -0.000 0.000 0.215 223 R C -0.134 176.015 176.300 -0.252 0.000 1.017 223 R CA 0.963 56.783 56.100 -0.466 0.000 1.111 223 R CB -0.567 29.324 30.300 -0.682 0.000 1.049 223 R HN 0.491 nan 8.270 nan 0.000 0.490 224 G N 1.482 110.166 108.800 -0.193 0.000 2.247 224 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 224 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 224 G C 0.320 175.156 174.900 -0.106 0.000 0.852 224 G CA 0.280 45.305 45.100 -0.126 0.000 1.281 224 G HN 0.462 nan 8.290 nan 0.000 0.378 225 L N 0.479 121.650 121.223 -0.087 0.000 3.467 225 L HA 0.381 4.721 4.340 -0.000 0.000 0.315 225 L C 0.764 177.574 176.870 -0.101 0.000 1.184 225 L CA -0.120 54.683 54.840 -0.062 0.000 1.124 225 L CB 0.469 42.549 42.059 0.035 0.000 1.585 225 L HN 0.374 nan 8.230 nan 0.000 0.617 226 I N 0.547 121.073 120.570 -0.073 0.000 2.405 226 I HA 0.177 4.347 4.170 -0.000 0.000 0.280 226 I C 0.286 176.353 176.117 -0.082 0.000 1.027 226 I CA -0.353 60.898 61.300 -0.082 0.000 1.161 226 I CB 1.391 39.393 38.000 0.003 0.000 1.300 226 I HN 0.014 nan 8.210 nan 0.000 0.463 227 D N 4.656 124.995 120.400 -0.101 0.000 2.084 227 D HA -0.004 4.636 4.640 -0.000 0.000 0.196 227 D C 0.823 177.078 176.300 -0.076 0.000 0.985 227 D CA 1.161 55.114 54.000 -0.078 0.000 0.826 227 D CB 0.431 41.188 40.800 -0.071 0.000 0.978 227 D HN 0.574 nan 8.370 nan 0.000 0.456 228 A N -0.104 122.672 122.820 -0.073 0.000 2.556 228 A HA 0.570 4.890 4.320 -0.000 0.000 0.294 228 A C -1.052 176.501 177.584 -0.051 0.000 1.091 228 A CA -0.602 51.372 52.037 -0.106 0.000 0.704 228 A CB 1.957 20.893 19.000 -0.107 0.000 1.300 228 A HN -0.080 nan 8.150 nan 0.000 0.406 229 V N 0.411 120.292 119.914 -0.055 0.000 2.628 229 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 229 V C -0.705 175.364 176.094 -0.042 0.000 1.045 229 V CA -0.518 61.807 62.300 0.041 0.000 0.905 229 V CB 1.657 33.630 31.823 0.251 0.000 0.997 229 V HN 0.705 nan 8.190 nan 0.000 0.436 230 V N 5.133 125.041 119.914 -0.009 0.000 2.445 230 V HA 0.411 4.531 4.120 -0.000 0.000 0.283 230 V C 0.019 176.088 176.094 -0.042 0.000 1.014 230 V CA -0.404 61.877 62.300 -0.033 0.000 0.852 230 V CB 1.414 33.261 31.823 0.041 0.000 1.021 230 V HN 0.778 nan 8.190 nan 0.000 0.435 231 V N 2.648 122.477 119.914 -0.143 0.000 3.602 231 V HA 1.095 5.215 4.120 -0.000 0.000 0.285 231 V C 0.613 176.684 176.094 -0.039 0.000 1.187 231 V CA 0.379 62.653 62.300 -0.044 0.000 0.940 231 V CB 1.406 33.211 31.823 -0.030 0.000 1.250 231 V HN 0.755 nan 8.190 nan 0.000 0.455 232 G N -1.505 107.301 108.800 0.010 0.000 3.247 232 G HA2 0.943 4.903 3.960 -0.000 0.000 0.199 232 G HA3 0.943 4.903 3.960 -0.000 0.000 0.199 232 G C -0.700 174.208 174.900 0.013 0.000 1.172 232 G CA -0.321 44.783 45.100 0.005 0.000 0.844 232 G HN 1.793 nan 8.290 nan 0.000 0.619 233 A N -1.838 120.991 122.820 0.015 0.000 2.586 233 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 233 A C -0.831 176.747 177.584 -0.010 0.000 1.086 233 A CA 0.032 52.074 52.037 0.009 0.000 0.665 233 A CB 0.980 19.958 19.000 -0.037 0.000 1.279 233 A HN 0.425 nan 8.150 nan 0.000 0.423 234 D N -0.791 119.580 120.400 -0.049 0.000 2.403 234 D HA 0.271 4.911 4.640 -0.000 0.000 0.280 234 D C 0.332 176.550 176.300 -0.136 0.000 1.091 234 D CA 0.284 54.210 54.000 -0.124 0.000 0.884 234 D CB 0.653 41.275 40.800 -0.296 0.000 1.427 234 D HN 0.447 nan 8.370 nan 0.000 0.504 235 R N 1.236 121.667 120.500 -0.116 0.000 2.867 235 R HA 0.321 4.661 4.340 -0.000 0.000 0.288 235 R C -1.912 174.340 176.300 -0.080 0.000 1.360 235 R CA -0.321 55.720 56.100 -0.097 0.000 1.042 235 R CB 0.354 30.594 30.300 -0.101 0.000 1.287 235 R HN -0.053 nan 8.270 nan 0.000 0.404 236 I N 4.330 124.847 120.570 -0.088 0.000 2.297 236 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 236 I C 0.822 176.888 176.117 -0.085 0.000 1.033 236 I CA -0.564 60.679 61.300 -0.095 0.000 1.253 236 I CB 1.583 39.505 38.000 -0.130 0.000 1.396 236 I HN 0.633 nan 8.210 nan 0.000 0.476 237 A N 6.352 129.133 122.820 -0.066 0.000 2.366 237 A HA 0.350 4.670 4.320 -0.000 0.000 0.249 237 A C 1.252 178.807 177.584 -0.048 0.000 1.084 237 A CA -0.274 51.735 52.037 -0.047 0.000 0.794 237 A CB 0.437 19.419 19.000 -0.030 0.000 1.034 237 A HN 0.862 nan 8.150 nan 0.000 0.491 238 L N 0.910 122.118 121.223 -0.026 0.000 2.043 238 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 238 L C 2.615 179.494 176.870 0.015 0.000 1.075 238 L CA 1.729 56.564 54.840 -0.008 0.000 0.752 238 L CB -0.618 41.445 42.059 0.006 0.000 0.891 238 L HN 0.962 nan 8.230 nan 0.000 0.432 239 N N 0.309 119.021 118.700 0.020 0.000 2.060 239 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 239 N C 1.459 177.013 175.510 0.074 0.000 1.028 239 N CA 2.428 55.508 53.050 0.050 0.000 0.861 239 N CB 0.039 38.547 38.487 0.035 0.000 1.029 239 N HN 0.498 nan 8.380 nan 0.000 0.428 240 G N -0.659 108.139 108.800 -0.003 0.000 2.480 240 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.193 240 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.193 240 G C -0.711 174.149 174.900 -0.068 0.000 1.004 240 G CA 0.139 45.184 45.100 -0.093 0.000 0.696 240 G HN 0.420 nan 8.290 nan 0.000 0.478 241 D N 2.575 122.974 120.400 -0.000 0.000 2.426 241 D HA 0.215 4.855 4.640 -0.000 0.000 0.271 241 D C 0.630 176.928 176.300 -0.004 0.000 1.376 241 D CA 1.265 55.277 54.000 0.020 0.000 1.149 241 D CB 0.663 41.477 40.800 0.022 0.000 1.118 241 D HN 0.281 nan 8.370 nan 0.000 0.529 242 T N 0.355 114.909 114.554 -0.000 0.000 2.761 242 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 242 T C -0.081 174.647 174.700 0.047 0.000 0.934 242 T CA -0.745 61.350 62.100 -0.007 0.000 1.091 242 T CB 0.508 69.359 68.868 -0.028 0.000 0.896 242 T HN 0.293 nan 8.240 nan 0.000 0.515 243 A N 5.183 128.015 122.820 0.021 0.000 2.309 243 A HA 0.701 5.021 4.320 -0.000 0.000 0.298 243 A C 0.193 177.832 177.584 0.091 0.000 1.165 243 A CA -0.699 51.370 52.037 0.054 0.000 0.821 243 A CB 0.582 19.573 19.000 -0.015 0.000 1.102 243 A HN 0.906 nan 8.150 nan 0.000 0.500 244 N N 0.269 119.100 118.700 0.219 0.000 3.316 244 N HA 0.325 5.065 4.740 -0.000 0.000 0.300 244 N C -0.820 174.986 175.510 0.493 0.000 1.567 244 N CA -0.707 52.532 53.050 0.316 0.000 0.821 244 N CB 1.051 39.683 38.487 0.241 0.000 1.748 244 N HN 0.618 nan 8.380 nan 0.000 0.603 245 K N 0.680 121.326 120.400 0.409 0.000 2.469 245 K HA 0.183 4.503 4.320 -0.000 0.000 0.274 245 K C -0.205 176.530 176.600 0.225 0.000 0.983 245 K CA -0.339 56.060 56.287 0.186 0.000 0.974 245 K CB -0.029 32.526 32.500 0.092 0.000 0.913 245 K HN 0.440 nan 8.250 nan 0.000 0.493 246 I N 2.071 122.697 120.570 0.094 0.000 2.919 246 I HA 0.086 4.256 4.170 -0.000 0.000 0.303 246 I C 1.294 177.557 176.117 0.244 0.000 1.221 246 I CA 0.897 62.282 61.300 0.141 0.000 1.444 246 I CB -0.478 37.562 38.000 0.066 0.000 1.331 246 I HN 0.814 nan 8.210 nan 0.000 0.572 247 G N 2.425 111.293 108.800 0.114 0.000 2.201 247 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.212 247 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.212 247 G C 0.816 175.558 174.900 -0.263 0.000 0.994 247 G CA 0.254 45.298 45.100 -0.094 0.000 0.644 247 G HN 0.725 nan 8.290 nan 0.000 0.508 248 T N -0.205 114.330 114.554 -0.032 0.000 2.894 248 T HA 0.026 4.375 4.350 -0.000 0.000 0.258 248 T C 1.791 176.527 174.700 0.061 0.000 1.043 248 T CA 1.681 63.829 62.100 0.081 0.000 1.141 248 T CB -0.190 68.832 68.868 0.258 0.000 0.873 248 T HN 0.508 nan 8.240 nan 0.000 0.449 249 Y N 2.351 122.647 120.300 -0.007 0.000 2.224 249 Y HA -0.136 4.414 4.550 -0.000 0.000 0.289 249 Y C 2.462 178.299 175.900 -0.105 0.000 1.146 249 Y CA 1.147 59.225 58.100 -0.036 0.000 1.182 249 Y CB -0.535 37.926 38.460 0.001 0.000 0.983 249 Y HN 0.093 nan 8.280 nan 0.000 0.524 250 S N 0.521 116.070 115.700 -0.253 0.000 2.345 250 S HA -0.107 4.363 4.470 -0.000 0.000 0.219 250 S C 2.034 176.430 174.600 -0.339 0.000 1.031 250 S CA 1.280 59.279 58.200 -0.336 0.000 0.984 250 S CB -0.643 62.474 63.200 -0.138 0.000 0.874 250 S HN 0.474 nan 8.310 nan 0.000 0.451 251 L N 1.014 122.059 121.223 -0.296 0.000 2.261 251 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 251 L C 2.508 179.035 176.870 -0.573 0.000 1.114 251 L CA 0.975 55.629 54.840 -0.310 0.000 0.777 251 L CB -0.573 41.371 42.059 -0.192 0.000 0.910 251 L HN 0.342 nan 8.230 nan 0.000 0.440 252 A N -0.520 121.852 122.820 -0.745 0.000 1.844 252 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 252 A C 2.070 179.322 177.584 -0.554 0.000 1.221 252 A CA 0.860 52.311 52.037 -0.977 0.000 0.607 252 A CB -0.722 17.817 19.000 -0.768 0.000 0.878 252 A HN 0.111 nan 8.150 nan 0.000 0.451 253 V N 0.504 120.115 119.914 -0.505 0.000 3.140 253 V HA -0.154 3.966 4.120 -0.000 0.000 0.269 253 V C 2.057 177.978 176.094 -0.288 0.000 1.149 253 V CA 1.319 63.382 62.300 -0.395 0.000 1.162 253 V CB -0.534 30.964 31.823 -0.542 0.000 0.756 253 V HN 0.517 nan 8.190 nan 0.000 0.523 254 L N -0.432 120.612 121.223 -0.298 0.000 2.609 254 L HA 0.355 4.695 4.340 -0.000 0.000 0.230 254 L C 2.364 179.124 176.870 -0.184 0.000 1.087 254 L CA 1.464 56.184 54.840 -0.200 0.000 0.874 254 L CB -0.530 41.425 42.059 -0.172 0.000 1.114 254 L HN 0.316 nan 8.230 nan 0.000 0.488 255 A N -0.067 122.595 122.820 -0.263 0.000 2.015 255 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 255 A C 2.315 179.817 177.584 -0.138 0.000 1.163 255 A CA 1.646 53.553 52.037 -0.217 0.000 0.646 255 A CB -0.234 18.547 19.000 -0.364 0.000 0.806 255 A HN 0.379 nan 8.150 nan 0.000 0.448 256 K N -0.633 119.686 120.400 -0.136 0.000 2.044 256 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 256 K C 2.228 178.786 176.600 -0.070 0.000 1.049 256 K CA 0.998 57.234 56.287 -0.086 0.000 0.945 256 K CB -0.159 32.295 32.500 -0.076 0.000 0.724 256 K HN 0.226 nan 8.250 nan 0.000 0.440 257 R N 1.682 122.136 120.500 -0.076 0.000 2.189 257 R HA -0.181 4.159 4.340 -0.000 0.000 0.252 257 R C 0.632 176.902 176.300 -0.051 0.000 1.134 257 R CA 2.375 58.441 56.100 -0.057 0.000 0.954 257 R CB -0.546 29.720 30.300 -0.056 0.000 0.890 257 R HN 0.353 nan 8.270 nan 0.000 0.443 258 N N 0.401 119.066 118.700 -0.058 0.000 2.321 258 N HA 0.021 4.761 4.740 -0.000 0.000 0.242 258 N C -0.794 174.683 175.510 -0.055 0.000 1.141 258 N CA 0.244 53.260 53.050 -0.057 0.000 0.864 258 N CB -0.253 38.195 38.487 -0.066 0.000 1.100 258 N HN 0.425 nan 8.380 nan 0.000 0.510 259 N N 0.900 119.569 118.700 -0.051 0.000 2.614 259 N HA -0.209 4.531 4.740 -0.000 0.000 0.276 259 N C -1.354 174.124 175.510 -0.053 0.000 1.119 259 N CA 0.063 53.085 53.050 -0.046 0.000 0.742 259 N CB -0.620 37.845 38.487 -0.037 0.000 0.900 259 N HN 0.149 nan 8.380 nan 0.000 0.549 260 I N 2.339 122.873 120.570 -0.060 0.000 2.441 260 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 260 I C -2.095 173.968 176.117 -0.089 0.000 0.994 260 I CA -2.199 59.059 61.300 -0.069 0.000 1.144 260 I CB 1.611 39.579 38.000 -0.053 0.000 1.314 260 I HN 0.104 nan 8.210 nan 0.000 0.445 261 P HA 0.094 nan 4.420 nan 0.000 0.275 261 P C -0.739 176.301 177.300 -0.433 0.000 1.276 261 P CA 0.020 62.867 63.100 -0.421 0.000 0.782 261 P CB -0.022 31.264 31.700 -0.691 0.000 0.851 262 F N 5.505 125.240 119.950 -0.359 0.000 2.395 262 F HA 0.304 4.831 4.527 -0.000 0.000 0.347 262 F C -0.566 175.199 175.800 -0.058 0.000 1.157 262 F CA -1.082 56.805 58.000 -0.189 0.000 1.272 262 F CB -0.398 38.557 39.000 -0.074 0.000 1.607 262 F HN 0.210 nan 8.300 nan 0.000 0.571 263 Y N 2.368 122.561 120.300 -0.179 0.000 2.359 263 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 263 Y C 0.158 175.847 175.900 -0.351 0.000 1.143 263 Y CA -1.118 56.871 58.100 -0.185 0.000 1.318 263 Y CB 0.555 38.959 38.460 -0.093 0.000 1.234 263 Y HN 0.031 nan 8.280 nan 0.000 0.522 264 V N 3.703 123.558 119.914 -0.097 0.000 2.284 264 V HA 0.512 4.632 4.120 -0.000 0.000 0.274 264 V C 0.080 176.122 176.094 -0.085 0.000 1.023 264 V CA -1.170 61.029 62.300 -0.168 0.000 0.808 264 V CB 0.474 32.198 31.823 -0.165 0.000 1.035 264 V HN 0.895 nan 8.190 nan 0.000 0.445 265 A N 4.273 127.054 122.820 -0.066 0.000 2.350 265 A HA 0.823 5.143 4.320 -0.000 0.000 0.293 265 A C 0.394 177.948 177.584 -0.050 0.000 1.231 265 A CA 0.258 52.266 52.037 -0.049 0.000 0.883 265 A CB 0.221 19.203 19.000 -0.030 0.000 1.133 265 A HN 1.386 nan 8.150 nan 0.000 0.533 266 A N 5.142 127.925 122.820 -0.062 0.000 2.491 266 A HA 0.748 5.068 4.320 -0.000 0.000 0.293 266 A C -2.978 174.551 177.584 -0.092 0.000 1.047 266 A CA -1.274 50.719 52.037 -0.073 0.000 0.735 266 A CB 1.111 20.062 19.000 -0.082 0.000 1.281 266 A HN 0.604 nan 8.150 nan 0.000 0.398 267 P HA 0.068 nan 4.420 nan 0.000 0.270 267 P C 1.059 178.252 177.300 -0.178 0.000 1.221 267 P CA -0.005 63.017 63.100 -0.129 0.000 0.788 267 P CB 0.595 32.209 31.700 -0.144 0.000 0.904 268 V N 0.875 120.681 119.914 -0.181 0.000 2.594 268 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 268 V C 2.701 178.598 176.094 -0.328 0.000 1.069 268 V CA 2.542 64.725 62.300 -0.194 0.000 1.082 268 V CB -1.823 29.922 31.823 -0.129 0.000 0.680 268 V HN 0.717 nan 8.190 nan 0.000 0.469 269 S N -0.286 115.086 115.700 -0.547 0.000 2.419 269 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 269 S C 1.769 175.996 174.600 -0.623 0.000 1.016 269 S CA 1.730 59.306 58.200 -1.039 0.000 0.974 269 S CB -0.726 61.442 63.200 -1.720 0.000 0.786 269 S HN 0.574 nan 8.310 nan 0.000 0.492 270 T N 1.539 115.867 114.554 -0.378 0.000 3.085 270 T HA 0.292 4.642 4.350 -0.000 0.000 0.263 270 T C 0.609 175.205 174.700 -0.173 0.000 1.127 270 T CA 0.161 62.122 62.100 -0.231 0.000 1.103 270 T CB -0.350 68.415 68.868 -0.171 0.000 0.921 270 T HN 0.517 nan 8.240 nan 0.000 0.510 271 I N 2.379 122.841 120.570 -0.179 0.000 2.312 271 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 271 I C -0.380 175.681 176.117 -0.093 0.000 1.031 271 I CA -0.711 60.514 61.300 -0.127 0.000 1.293 271 I CB 0.549 38.478 38.000 -0.117 0.000 1.403 271 I HN -0.066 nan 8.210 nan 0.000 0.484 272 D N 9.827 130.187 120.400 -0.066 0.000 2.382 272 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 272 D C -1.959 174.327 176.300 -0.023 0.000 1.120 272 D CA -1.696 52.284 54.000 -0.033 0.000 0.890 272 D CB 1.864 42.643 40.800 -0.035 0.000 1.201 272 D HN 0.377 nan 8.370 nan 0.000 0.433 273 P HA 0.038 nan 4.420 nan 0.000 0.277 273 P C 0.915 178.215 177.300 -0.000 0.000 1.260 273 P CA 0.306 63.407 63.100 0.003 0.000 0.878 273 P CB 0.334 32.047 31.700 0.022 0.000 1.319 274 T N -1.489 113.061 114.554 -0.007 0.000 3.100 274 T HA 0.195 4.545 4.350 -0.000 0.000 0.253 274 T C 1.002 175.688 174.700 -0.023 0.000 1.118 274 T CA -0.132 61.959 62.100 -0.016 0.000 1.058 274 T CB -0.856 67.996 68.868 -0.028 0.000 0.953 274 T HN 0.164 nan 8.240 nan 0.000 0.515 275 I N -1.236 119.320 120.570 -0.023 0.000 2.647 275 I HA 0.643 4.813 4.170 -0.000 0.000 0.295 275 I C -0.283 175.825 176.117 -0.015 0.000 1.078 275 I CA -1.638 59.648 61.300 -0.024 0.000 1.048 275 I CB 2.377 40.357 38.000 -0.034 0.000 1.239 275 I HN -0.020 nan 8.210 nan 0.000 0.421 276 R N 3.167 123.662 120.500 -0.008 0.000 2.772 276 R HA 0.539 4.878 4.340 -0.000 0.000 0.358 276 R C -0.734 175.569 176.300 0.004 0.000 1.143 276 R CA -0.371 55.730 56.100 0.002 0.000 1.153 276 R CB 0.617 30.922 30.300 0.007 0.000 1.329 276 R HN 0.651 nan 8.270 nan 0.000 0.615 277 S N -0.634 115.064 115.700 -0.002 0.000 2.511 277 S HA 0.255 4.725 4.470 -0.000 0.000 0.283 277 S C 0.799 175.394 174.600 -0.008 0.000 1.078 277 S CA -0.125 58.074 58.200 -0.001 0.000 0.994 277 S CB 1.065 64.262 63.200 -0.004 0.000 1.171 277 S HN 0.470 nan 8.310 nan 0.000 0.444 278 G N 2.568 111.366 108.800 -0.002 0.000 2.485 278 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.221 278 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.221 278 G C 0.841 175.732 174.900 -0.016 0.000 1.115 278 G CA 0.971 46.067 45.100 -0.007 0.000 0.751 278 G HN 0.798 nan 8.290 nan 0.000 0.567 279 E N 0.218 120.408 120.200 -0.015 0.000 2.515 279 E HA -0.037 4.312 4.350 -0.000 0.000 0.201 279 E C 1.792 178.378 176.600 -0.023 0.000 1.071 279 E CA 0.365 56.753 56.400 -0.021 0.000 0.880 279 E CB 0.039 29.729 29.700 -0.017 0.000 0.828 279 E HN 0.614 nan 8.360 nan 0.000 0.540 280 E N 0.268 120.453 120.200 -0.025 0.000 2.472 280 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 280 E C 0.206 176.780 176.600 -0.042 0.000 1.033 280 E CA -0.090 56.290 56.400 -0.032 0.000 0.886 280 E CB 0.436 30.117 29.700 -0.033 0.000 0.944 280 E HN 0.228 nan 8.360 nan 0.000 0.492 281 I N 3.542 124.088 120.570 -0.039 0.000 2.436 281 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 281 I C -2.208 173.885 176.117 -0.041 0.000 1.083 281 I CA -1.970 59.301 61.300 -0.049 0.000 1.372 281 I CB 0.216 38.186 38.000 -0.049 0.000 1.408 281 I HN -0.277 nan 8.210 nan 0.000 0.516 282 P HA 0.154 nan 4.420 nan 0.000 0.271 282 P C -0.677 176.622 177.300 -0.002 0.000 1.220 282 P CA -0.057 63.029 63.100 -0.023 0.000 0.768 282 P CB 0.497 32.179 31.700 -0.029 0.000 0.848 283 I N 2.704 123.298 120.570 0.040 0.000 2.328 283 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 283 I C 0.858 177.063 176.117 0.146 0.000 1.012 283 I CA -0.744 60.624 61.300 0.113 0.000 1.195 283 I CB 0.639 38.702 38.000 0.104 0.000 1.350 283 I HN 0.456 nan 8.210 nan 0.000 0.464 284 E N 5.534 125.881 120.200 0.244 0.000 2.376 284 E HA 0.044 4.394 4.350 -0.000 0.000 0.266 284 E C -0.768 175.912 176.600 0.133 0.000 1.009 284 E CA 0.020 56.541 56.400 0.202 0.000 0.902 284 E CB 0.725 30.602 29.700 0.295 0.000 0.972 284 E HN 0.421 nan 8.360 nan 0.000 0.439 285 E N 3.739 123.983 120.200 0.073 0.000 2.141 285 E HA 0.229 4.579 4.350 -0.000 0.000 0.259 285 E C -0.788 175.824 176.600 0.020 0.000 0.883 285 E CA -0.381 56.041 56.400 0.036 0.000 0.744 285 E CB 1.028 30.747 29.700 0.032 0.000 1.150 285 E HN 0.388 nan 8.360 nan 0.000 0.420 286 R N 1.506 122.005 120.500 -0.003 0.000 2.580 286 R HA 0.419 4.759 4.340 -0.000 0.000 0.267 286 R C 0.238 176.536 176.300 -0.004 0.000 1.125 286 R CA -0.851 55.241 56.100 -0.014 0.000 1.188 286 R CB 0.529 30.800 30.300 -0.049 0.000 1.155 286 R HN 0.493 nan 8.270 nan 0.000 0.586 287 R N 0.501 120.999 120.500 -0.004 0.000 2.698 287 R HA 0.013 4.353 4.340 -0.000 0.000 0.266 287 R C -2.083 174.228 176.300 0.018 0.000 1.026 287 R CA -1.054 55.050 56.100 0.008 0.000 1.102 287 R CB -0.238 30.066 30.300 0.006 0.000 0.978 287 R HN 0.281 nan 8.270 nan 0.000 0.436 288 P HA -0.150 nan 4.420 nan 0.000 0.217 288 P C 0.574 177.918 177.300 0.073 0.000 1.150 288 P CA 1.094 64.219 63.100 0.043 0.000 0.832 288 P CB 0.147 31.872 31.700 0.041 0.000 0.787 289 E N 0.027 120.276 120.200 0.082 0.000 2.197 289 E HA -0.255 4.095 4.350 -0.000 0.000 0.205 289 E C 1.859 178.545 176.600 0.145 0.000 1.029 289 E CA 1.490 57.968 56.400 0.131 0.000 0.828 289 E CB -0.722 28.980 29.700 0.003 0.000 0.737 289 E HN 0.433 nan 8.360 nan 0.000 0.464 290 E N -0.641 119.607 120.200 0.081 0.000 2.118 290 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 290 E C 1.930 178.586 176.600 0.092 0.000 0.992 290 E CA 1.354 57.805 56.400 0.084 0.000 0.804 290 E CB 0.099 29.832 29.700 0.055 0.000 0.741 290 E HN 0.129 nan 8.360 nan 0.000 0.458 291 V N 0.641 120.600 119.914 0.075 0.000 2.535 291 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 291 V C 2.562 178.686 176.094 0.049 0.000 1.045 291 V CA 1.870 64.203 62.300 0.054 0.000 1.058 291 V CB -0.428 31.416 31.823 0.034 0.000 0.689 291 V HN 0.459 nan 8.190 nan 0.000 0.461 292 T N -2.399 112.192 114.554 0.062 0.000 3.035 292 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 292 T C 0.804 175.438 174.700 -0.111 0.000 1.109 292 T CA 0.815 62.905 62.100 -0.017 0.000 1.119 292 T CB -0.324 68.532 68.868 -0.020 0.000 0.900 292 T HN 0.537 nan 8.240 nan 0.000 0.503 293 H N -1.127 117.948 119.070 0.008 0.000 2.651 293 H HA 0.550 5.106 4.556 -0.000 0.000 0.353 293 H C -0.929 174.401 175.328 0.004 0.000 1.178 293 H CA -0.989 55.063 56.048 0.006 0.000 1.224 293 H CB 1.792 31.559 29.762 0.008 0.000 1.702 293 H HN 0.134 nan 8.280 nan 0.000 0.550 294 C N 2.336 121.713 119.300 0.129 0.000 3.188 294 C HA 0.474 4.934 4.460 -0.000 0.000 0.230 294 C C 1.231 176.252 174.990 0.052 0.000 1.239 294 C CA 0.722 59.777 59.018 0.062 0.000 1.494 294 C CB -1.682 26.077 27.740 0.031 0.000 1.798 294 C HN 1.102 nan 8.230 nan 0.000 0.458 295 G N 2.810 111.632 108.800 0.036 0.000 4.686 295 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.235 295 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.235 295 G C 0.839 175.745 174.900 0.009 0.000 1.589 295 G CA 0.267 45.366 45.100 -0.002 0.000 1.172 295 G HN 1.479 nan 8.290 nan 0.000 0.660 296 G N 0.175 109.006 108.800 0.052 0.000 3.941 296 G HA2 0.296 4.256 3.960 -0.000 0.000 0.222 296 G HA3 0.296 4.256 3.960 -0.000 0.000 0.222 296 G C -0.073 174.940 174.900 0.188 0.000 1.118 296 G CA 0.546 45.669 45.100 0.039 0.000 0.880 296 G HN 0.604 nan 8.290 nan 0.000 0.546 297 N N 1.504 120.326 118.700 0.203 0.000 2.426 297 N HA 0.262 5.002 4.740 -0.000 0.000 0.275 297 N C -0.451 175.130 175.510 0.118 0.000 1.019 297 N CA -0.459 52.692 53.050 0.169 0.000 0.941 297 N CB 2.154 40.679 38.487 0.064 0.000 1.123 297 N HN 0.153 nan 8.380 nan 0.000 0.486 298 R N 2.645 123.086 120.500 -0.098 0.000 2.442 298 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 298 R C 1.263 177.423 176.300 -0.232 0.000 1.069 298 R CA 0.024 55.772 56.100 -0.586 0.000 1.022 298 R CB 0.382 30.346 30.300 -0.560 0.000 0.976 298 R HN 0.708 nan 8.270 nan 0.000 0.443 299 I N 0.503 120.953 120.570 -0.199 0.000 4.244 299 I HA 0.375 4.545 4.170 -0.000 0.000 0.318 299 I C 0.501 176.566 176.117 -0.087 0.000 1.282 299 I CA -0.335 60.907 61.300 -0.098 0.000 1.276 299 I CB 0.321 38.288 38.000 -0.055 0.000 1.183 299 I HN 0.392 nan 8.210 nan 0.000 0.431 300 A N 2.135 124.891 122.820 -0.106 0.000 2.271 300 A HA 0.677 4.997 4.320 -0.000 0.000 0.288 300 A C -2.445 175.095 177.584 -0.073 0.000 1.094 300 A CA -1.307 50.687 52.037 -0.072 0.000 0.828 300 A CB -0.603 18.363 19.000 -0.057 0.000 1.091 300 A HN 0.068 nan 8.150 nan 0.000 0.493 301 P HA 0.147 nan 4.420 nan 0.000 0.265 301 P C -0.439 176.838 177.300 -0.038 0.000 1.193 301 P CA 0.079 63.156 63.100 -0.037 0.000 0.765 301 P CB 0.369 32.054 31.700 -0.024 0.000 0.823 302 E N 2.496 122.677 120.200 -0.033 0.000 2.480 302 E HA 0.252 4.602 4.350 -0.000 0.000 0.258 302 E C 1.294 177.888 176.600 -0.011 0.000 0.984 302 E CA 1.477 57.863 56.400 -0.023 0.000 0.930 302 E CB -0.827 28.864 29.700 -0.015 0.000 0.936 302 E HN 0.691 nan 8.360 nan 0.000 0.466 303 G N 2.754 111.552 108.800 -0.004 0.000 2.143 303 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 303 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 303 G C 0.295 175.195 174.900 0.001 0.000 0.981 303 G CA 0.113 45.215 45.100 0.002 0.000 0.665 303 G HN 0.651 nan 8.290 nan 0.000 0.528 304 V N -0.187 119.725 119.914 -0.005 0.000 3.385 304 V HA 0.683 4.802 4.120 -0.000 0.000 0.301 304 V C 0.558 176.653 176.094 0.003 0.000 1.082 304 V CA -0.052 62.246 62.300 -0.004 0.000 1.085 304 V CB 1.239 33.055 31.823 -0.012 0.000 1.152 304 V HN 0.295 nan 8.190 nan 0.000 0.465 305 K N 2.314 122.716 120.400 0.003 0.000 2.316 305 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 305 K C -1.100 175.505 176.600 0.008 0.000 0.934 305 K CA -0.525 55.767 56.287 0.008 0.000 0.802 305 K CB 2.048 34.553 32.500 0.007 0.000 1.171 305 K HN 0.684 nan 8.250 nan 0.000 0.426 306 V N -0.449 119.472 119.914 0.012 0.000 3.156 306 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 306 V C -1.388 174.714 176.094 0.013 0.000 1.234 306 V CA -1.151 61.157 62.300 0.012 0.000 1.065 306 V CB 1.653 33.485 31.823 0.015 0.000 1.088 306 V HN 0.623 nan 8.190 nan 0.000 0.451 307 L N 1.319 122.550 121.223 0.013 0.000 2.365 307 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 307 L C -0.846 176.031 176.870 0.011 0.000 1.000 307 L CA -0.406 54.441 54.840 0.013 0.000 0.819 307 L CB 1.947 44.014 42.059 0.013 0.000 1.284 307 L HN 0.842 nan 8.230 nan 0.000 0.418 308 N N 3.122 121.827 118.700 0.008 0.000 2.752 308 N HA 0.289 5.029 4.740 -0.000 0.000 0.260 308 N C -2.777 172.726 175.510 -0.012 0.000 1.562 308 N CA -1.342 51.707 53.050 -0.002 0.000 0.788 308 N CB 1.355 39.841 38.487 -0.001 0.000 1.192 308 N HN 0.209 nan 8.380 nan 0.000 0.503 309 P HA 0.236 nan 4.420 nan 0.000 0.286 309 P C -0.043 177.212 177.300 -0.076 0.000 1.269 309 P CA -0.281 62.817 63.100 -0.004 0.000 0.787 309 P CB 1.937 33.649 31.700 0.020 0.000 0.920 310 A N 3.159 125.887 122.820 -0.154 0.000 2.178 310 A HA 0.301 4.621 4.320 -0.000 0.000 0.211 310 A C 0.160 177.166 177.584 -0.963 0.000 1.157 310 A CA 0.634 52.341 52.037 -0.550 0.000 0.780 310 A CB -0.454 18.134 19.000 -0.688 0.000 0.828 310 A HN 0.515 nan 8.150 nan 0.000 0.476 311 F N -0.892 119.080 119.950 0.037 0.000 2.645 311 F HA 0.507 5.034 4.527 -0.000 0.000 0.310 311 F C -0.951 174.877 175.800 0.045 0.000 1.102 311 F CA -1.377 56.654 58.000 0.051 0.000 0.952 311 F CB 1.676 40.699 39.000 0.038 0.000 1.326 311 F HN 0.165 nan 8.300 nan 0.000 0.456 312 D N -0.768 119.788 120.400 0.259 0.000 2.523 312 D HA 0.676 5.316 4.640 -0.000 0.000 0.236 312 D C -1.628 174.759 176.300 0.145 0.000 1.094 312 D CA -0.748 53.341 54.000 0.148 0.000 0.942 312 D CB 1.930 42.824 40.800 0.157 0.000 1.447 312 D HN 0.273 nan 8.370 nan 0.000 0.479 313 V N 0.674 120.620 119.914 0.053 0.000 2.409 313 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 313 V C 0.256 176.428 176.094 0.130 0.000 1.020 313 V CA -0.582 61.759 62.300 0.068 0.000 0.848 313 V CB 1.186 33.014 31.823 0.008 0.000 0.990 313 V HN 0.743 nan 8.190 nan 0.000 0.430 314 T N 3.710 118.383 114.554 0.198 0.000 2.824 314 T HA 0.505 4.855 4.350 -0.000 0.000 0.277 314 T C -0.332 174.477 174.700 0.182 0.000 0.975 314 T CA -0.448 61.804 62.100 0.254 0.000 0.966 314 T CB 1.153 70.183 68.868 0.270 0.000 1.054 314 T HN 0.673 nan 8.240 nan 0.000 0.533 315 E N 1.432 121.741 120.200 0.181 0.000 2.212 315 E HA 0.270 4.620 4.350 -0.000 0.000 0.268 315 E C 1.183 177.889 176.600 0.176 0.000 0.902 315 E CA -0.737 55.753 56.400 0.150 0.000 0.779 315 E CB 0.925 30.706 29.700 0.135 0.000 1.172 315 E HN 0.593 nan 8.360 nan 0.000 0.409 316 N N 1.693 120.513 118.700 0.200 0.000 2.060 316 N HA -0.290 4.450 4.740 -0.000 0.000 0.195 316 N C 1.484 177.179 175.510 0.308 0.000 1.028 316 N CA 2.231 55.486 53.050 0.341 0.000 0.861 316 N CB -0.567 38.248 38.487 0.547 0.000 1.029 316 N HN 0.474 nan 8.380 nan 0.000 0.428 317 T N 0.834 115.502 114.554 0.191 0.000 2.803 317 T HA 0.005 4.355 4.350 -0.000 0.000 0.269 317 T C 1.920 176.684 174.700 0.107 0.000 1.052 317 T CA 0.879 63.050 62.100 0.119 0.000 1.136 317 T CB -0.250 68.664 68.868 0.076 0.000 0.864 317 T HN 0.302 nan 8.240 nan 0.000 0.467 318 L N 1.152 122.441 121.223 0.110 0.000 2.552 318 L HA 0.342 4.682 4.340 -0.000 0.000 0.227 318 L C 0.973 177.916 176.870 0.122 0.000 1.146 318 L CA 0.096 54.967 54.840 0.052 0.000 0.858 318 L CB -0.518 41.542 42.059 0.001 0.000 0.969 318 L HN 0.462 nan 8.230 nan 0.000 0.451 319 I N -5.390 115.334 120.570 0.256 0.000 2.509 319 I HA 0.402 4.572 4.170 -0.000 0.000 0.293 319 I C 0.661 176.972 176.117 0.323 0.000 1.020 319 I CA -0.622 60.919 61.300 0.403 0.000 1.088 319 I CB 1.755 40.011 38.000 0.427 0.000 1.267 319 I HN -0.227 nan 8.210 nan 0.000 0.430 320 T N 3.896 118.624 114.554 0.291 0.000 2.845 320 T HA 0.163 4.513 4.350 -0.000 0.000 0.224 320 T C 0.835 175.737 174.700 0.337 0.000 1.102 320 T CA 1.235 63.488 62.100 0.256 0.000 1.937 320 T CB -0.150 68.849 68.868 0.218 0.000 1.225 320 T HN 0.824 nan 8.240 nan 0.000 0.383 321 A N 0.054 123.117 122.820 0.406 0.000 2.263 321 A HA 0.763 5.083 4.320 -0.000 0.000 0.318 321 A C -0.812 176.919 177.584 0.246 0.000 1.111 321 A CA -0.715 51.520 52.037 0.330 0.000 0.901 321 A CB 0.569 19.674 19.000 0.174 0.000 1.280 321 A HN 0.575 nan 8.150 nan 0.000 0.503 322 I N 1.193 121.854 120.570 0.151 0.000 2.517 322 I HA 0.234 4.404 4.170 -0.000 0.000 0.280 322 I C -0.724 175.381 176.117 -0.019 0.000 1.061 322 I CA -0.091 61.219 61.300 0.016 0.000 1.091 322 I CB 1.211 39.150 38.000 -0.103 0.000 1.205 322 I HN 0.491 nan 8.210 nan 0.000 0.459 323 I N 4.883 125.423 120.570 -0.049 0.000 2.836 323 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 323 I C 0.430 176.516 176.117 -0.052 0.000 1.174 323 I CA 0.644 61.907 61.300 -0.062 0.000 1.405 323 I CB 0.585 38.541 38.000 -0.072 0.000 1.385 323 I HN 0.524 nan 8.210 nan 0.000 0.594 324 T N 2.121 116.649 114.554 -0.044 0.000 2.792 324 T HA 0.110 4.460 4.350 -0.000 0.000 0.303 324 T C 0.671 175.351 174.700 -0.032 0.000 1.310 324 T CA -0.676 61.398 62.100 -0.043 0.000 1.007 324 T CB 1.796 70.639 68.868 -0.041 0.000 1.335 324 T HN 0.729 nan 8.240 nan 0.000 0.504 325 E N 0.854 121.034 120.200 -0.033 0.000 2.347 325 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 325 E C 0.175 176.763 176.600 -0.021 0.000 1.008 325 E CA 0.974 57.360 56.400 -0.024 0.000 0.852 325 E CB 0.106 29.791 29.700 -0.025 0.000 0.783 325 E HN 0.470 nan 8.360 nan 0.000 0.505 326 K N 1.078 121.465 120.400 -0.022 0.000 2.901 326 K HA 0.388 4.708 4.320 -0.000 0.000 0.199 326 K C -0.052 176.540 176.600 -0.013 0.000 1.140 326 K CA 0.184 56.462 56.287 -0.015 0.000 1.030 326 K CB 1.061 33.554 32.500 -0.011 0.000 1.437 326 K HN 0.280 nan 8.250 nan 0.000 0.552 327 G N -0.077 108.712 108.800 -0.017 0.000 2.615 327 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 327 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 327 G C -0.855 174.033 174.900 -0.020 0.000 1.339 327 G CA -0.839 44.251 45.100 -0.017 0.000 0.884 327 G HN 0.134 nan 8.290 nan 0.000 0.559 328 V N 0.053 119.959 119.914 -0.013 0.000 2.864 328 V HA 0.796 4.916 4.120 -0.000 0.000 0.314 328 V C 0.043 176.164 176.094 0.046 0.000 1.073 328 V CA -0.614 61.684 62.300 -0.004 0.000 0.956 328 V CB 1.694 33.496 31.823 -0.035 0.000 1.023 328 V HN 0.806 nan 8.190 nan 0.000 0.435 329 I N 2.978 123.614 120.570 0.111 0.000 2.846 329 I HA 0.753 4.923 4.170 -0.000 0.000 0.307 329 I C -0.016 176.316 176.117 0.359 0.000 1.053 329 I CA -0.508 60.928 61.300 0.227 0.000 1.050 329 I CB 1.993 40.158 38.000 0.276 0.000 1.239 329 I HN 0.507 nan 8.210 nan 0.000 0.439 330 R N 2.289 122.913 120.500 0.207 0.000 2.764 330 R HA 0.524 4.864 4.340 -0.000 0.000 0.270 330 R C -2.877 172.921 176.300 -0.837 0.000 1.014 330 R CA -1.824 54.117 56.100 -0.266 0.000 0.904 330 R CB 1.288 31.507 30.300 -0.134 0.000 1.236 330 R HN 0.217 nan 8.270 nan 0.000 0.466 331 P HA 0.107 nan 4.420 nan 0.000 0.271 331 P C -2.311 174.782 177.300 -0.345 0.000 1.233 331 P CA -1.005 61.576 63.100 -0.866 0.000 0.789 331 P CB -0.076 31.257 31.700 -0.612 0.000 0.951 332 P HA 0.145 nan 4.420 nan 0.000 0.256 332 P C 0.384 177.671 177.300 -0.021 0.000 1.688 332 P CA 0.232 63.264 63.100 -0.113 0.000 1.162 332 P CB -0.758 30.917 31.700 -0.042 0.000 1.870 333 F N 1.185 121.145 119.950 0.017 0.000 2.063 333 F HA -0.358 4.169 4.527 -0.000 0.000 0.296 333 F C 2.464 178.270 175.800 0.011 0.000 1.093 333 F CA 1.564 59.573 58.000 0.015 0.000 1.229 333 F CB -0.395 38.617 39.000 0.021 0.000 0.971 333 F HN 0.309 nan 8.300 nan 0.000 0.491 334 E N 0.768 121.092 120.200 0.207 0.000 2.086 334 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 334 E C 0.691 177.340 176.600 0.083 0.000 1.012 334 E CA 1.882 58.351 56.400 0.114 0.000 0.812 334 E CB -0.119 29.628 29.700 0.079 0.000 0.743 334 E HN 0.576 nan 8.360 nan 0.000 0.453 335 E N -0.562 119.679 120.200 0.069 0.000 3.351 335 E HA 0.237 4.587 4.350 -0.000 0.000 0.220 335 E C -0.122 176.506 176.600 0.046 0.000 1.150 335 E CA -0.224 56.204 56.400 0.047 0.000 1.359 335 E CB 0.084 29.801 29.700 0.029 0.000 1.365 335 E HN 0.262 nan 8.360 nan 0.000 0.434 336 N N 0.237 118.981 118.700 0.073 0.000 1.872 336 N HA 0.036 4.776 4.740 -0.000 0.000 0.223 336 N C 0.202 175.775 175.510 0.105 0.000 1.424 336 N CA 0.191 53.284 53.050 0.070 0.000 0.710 336 N CB 0.337 38.854 38.487 0.051 0.000 1.074 336 N HN 0.237 nan 8.380 nan 0.000 0.544 337 I N 1.568 122.207 120.570 0.115 0.000 3.081 337 I HA 0.131 4.301 4.170 -0.000 0.000 0.274 337 I C 2.084 178.230 176.117 0.048 0.000 1.178 337 I CA 0.883 62.239 61.300 0.093 0.000 1.460 337 I CB 0.088 38.136 38.000 0.081 0.000 1.137 337 I HN -0.006 nan 8.210 nan 0.000 0.443 338 K N 1.504 121.930 120.400 0.043 0.000 2.147 338 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 338 K C 2.051 178.667 176.600 0.025 0.000 1.049 338 K CA 1.740 58.044 56.287 0.029 0.000 0.936 338 K CB -0.492 32.024 32.500 0.027 0.000 0.722 338 K HN 0.214 nan 8.250 nan 0.000 0.446 339 K N -0.037 120.380 120.400 0.029 0.000 2.442 339 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 339 K C 0.879 177.491 176.600 0.020 0.000 1.044 339 K CA 1.197 57.498 56.287 0.023 0.000 0.941 339 K CB -0.031 32.483 32.500 0.024 0.000 0.759 339 K HN 0.194 nan 8.250 nan 0.000 0.472 340 I N 0.484 121.066 120.570 0.021 0.000 3.462 340 I HA -0.041 4.129 4.170 -0.000 0.000 0.290 340 I C 0.505 176.629 176.117 0.011 0.000 1.236 340 I CA 0.419 61.727 61.300 0.013 0.000 1.418 340 I CB 0.290 38.295 38.000 0.009 0.000 1.102 340 I HN -0.022 nan 8.210 nan 0.000 0.441 341 L N 2.730 123.962 121.223 0.014 0.000 2.648 341 L HA 0.224 4.564 4.340 -0.000 0.000 0.238 341 L C 0.267 177.148 176.870 0.018 0.000 1.316 341 L CA -0.524 54.326 54.840 0.017 0.000 1.241 341 L CB -1.143 40.926 42.059 0.017 0.000 1.499 341 L HN 0.197 nan 8.230 nan 0.000 0.411 342 E N 0.000 120.210 120.200 0.017 0.000 2.725 342 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 342 E CA 0.000 56.409 56.400 0.015 0.000 0.976 342 E CB 0.000 29.708 29.700 0.013 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440