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 1kaa_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY APNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.674 176.600 0.123 0.000 0.988 6 K CA 0.000 56.328 56.287 0.068 0.000 0.838 6 K CB 0.000 32.531 32.500 0.051 0.000 1.064 7 L N 2.940 124.243 121.223 0.132 0.000 2.417 7 L HA 0.426 4.753 4.340 -0.021 0.000 0.268 7 L C 0.186 177.201 176.870 0.241 0.000 1.158 7 L CA -0.312 54.646 54.840 0.196 0.000 0.819 7 L CB 0.339 42.494 42.059 0.160 0.000 1.112 7 L HN 0.794 nan 8.230 nan 0.000 0.458 8 H N -0.250 118.888 119.070 0.113 0.000 2.717 8 H HA 0.491 5.034 4.556 -0.021 0.000 0.366 8 H C -1.280 174.096 175.328 0.081 0.000 1.132 8 H CA -1.198 54.897 56.048 0.078 0.000 1.180 8 H CB 1.301 31.108 29.762 0.075 0.000 1.678 8 H HN 0.340 nan 8.280 nan 0.000 0.537 9 K N 2.227 122.605 120.400 -0.036 0.000 2.298 9 K HA 0.192 4.499 4.320 -0.021 0.000 0.280 9 K C -0.541 176.021 176.600 -0.062 0.000 1.032 9 K CA -0.286 55.935 56.287 -0.110 0.000 0.958 9 K CB 0.934 33.334 32.500 -0.167 0.000 0.978 9 K HN 0.638 nan 8.250 nan 0.000 0.472 10 E N 2.834 123.003 120.200 -0.052 0.000 2.256 10 E HA 0.303 4.640 4.350 -0.021 0.000 0.267 10 E C -2.551 174.095 176.600 0.077 0.000 0.892 10 E CA -2.392 54.049 56.400 0.069 0.000 0.775 10 E CB 1.804 31.627 29.700 0.204 0.000 1.207 10 E HN 0.281 nan 8.360 nan 0.000 0.420 11 P HA 0.209 nan 4.420 nan 0.000 0.275 11 P C -1.367 176.000 177.300 0.111 0.000 1.228 11 P CA -0.059 63.082 63.100 0.068 0.000 0.786 11 P CB 0.940 32.670 31.700 0.050 0.000 0.927 12 A N 1.476 124.335 122.820 0.066 0.000 2.593 12 A HA 0.791 5.098 4.320 -0.021 0.000 0.290 12 A C -1.135 176.475 177.584 0.044 0.000 1.126 12 A CA -0.408 51.683 52.037 0.090 0.000 0.695 12 A CB 1.045 20.056 19.000 0.019 0.000 1.290 12 A HN 0.388 nan 8.150 nan 0.000 0.414 13 T N 1.209 115.797 114.554 0.057 0.000 2.824 13 T HA 0.481 4.818 4.350 -0.021 0.000 0.282 13 T C -0.498 174.224 174.700 0.037 0.000 0.993 13 T CA -0.362 61.760 62.100 0.037 0.000 0.967 13 T CB 1.164 70.056 68.868 0.040 0.000 0.960 13 T HN 0.765 nan 8.240 nan 0.000 0.441 14 L N 4.235 125.469 121.223 0.019 0.000 2.513 14 L HA 0.271 4.598 4.340 -0.021 0.000 0.272 14 L C 0.598 177.489 176.870 0.034 0.000 1.187 14 L CA 0.601 55.453 54.840 0.021 0.000 0.895 14 L CB -0.239 41.824 42.059 0.007 0.000 1.147 14 L HN 0.748 nan 8.230 nan 0.000 0.483 15 I N 2.990 123.588 120.570 0.048 0.000 2.681 15 I HA 0.144 4.301 4.170 -0.021 0.000 0.247 15 I C 0.521 176.659 176.117 0.035 0.000 1.091 15 I CA 0.177 61.505 61.300 0.045 0.000 1.442 15 I CB 0.063 38.099 38.000 0.060 0.000 1.219 15 I HN 0.586 nan 8.210 nan 0.000 0.451 16 K N 0.892 121.315 120.400 0.039 0.000 2.557 16 K HA 0.551 4.858 4.320 -0.021 0.000 0.257 16 K C -1.591 175.027 176.600 0.031 0.000 0.933 16 K CA -0.586 55.719 56.287 0.030 0.000 0.820 16 K CB 1.987 34.505 32.500 0.029 0.000 1.330 16 K HN 0.047 nan 8.250 nan 0.000 0.432 17 A N 4.498 127.331 122.820 0.022 0.000 2.366 17 A HA 0.420 4.727 4.320 -0.021 0.000 0.272 17 A C 0.493 178.092 177.584 0.024 0.000 1.135 17 A CA -0.370 51.681 52.037 0.023 0.000 0.804 17 A CB 0.035 19.044 19.000 0.015 0.000 1.064 17 A HN 0.805 nan 8.150 nan 0.000 0.499 18 I N 0.168 120.755 120.570 0.028 0.000 3.300 18 I HA 0.167 4.325 4.170 -0.021 0.000 0.279 18 I C 0.325 176.454 176.117 0.020 0.000 1.172 18 I CA 0.509 61.822 61.300 0.022 0.000 1.431 18 I CB 0.407 38.419 38.000 0.021 0.000 1.240 18 I HN 0.624 nan 8.210 nan 0.000 0.453 19 D N -1.321 119.094 120.400 0.026 0.000 2.677 19 D HA 0.295 4.922 4.640 -0.021 0.000 0.298 19 D C 0.654 176.978 176.300 0.040 0.000 1.250 19 D CA 0.018 54.035 54.000 0.028 0.000 0.888 19 D CB 1.377 42.188 40.800 0.019 0.000 1.397 19 D HN -0.039 nan 8.370 nan 0.000 0.461 20 G N -0.283 108.545 108.800 0.047 0.000 2.448 20 G HA2 -0.171 3.776 3.960 -0.021 0.000 0.219 20 G HA3 -0.171 3.776 3.960 -0.021 0.000 0.219 20 G C 0.742 175.674 174.900 0.053 0.000 1.127 20 G CA 1.385 46.522 45.100 0.061 0.000 0.766 20 G HN 0.560 nan 8.290 nan 0.000 0.552 21 D N -1.147 119.277 120.400 0.041 0.000 2.398 21 D HA 0.117 4.744 4.640 -0.021 0.000 0.210 21 D C 0.199 176.523 176.300 0.039 0.000 1.094 21 D CA 0.024 54.047 54.000 0.038 0.000 0.839 21 D CB 0.095 40.915 40.800 0.034 0.000 0.963 21 D HN 0.029 nan 8.370 nan 0.000 0.506 22 T N 0.370 114.947 114.554 0.040 0.000 2.991 22 T HA 0.538 4.876 4.350 -0.021 0.000 0.303 22 T C -0.642 174.091 174.700 0.055 0.000 1.015 22 T CA -0.737 61.392 62.100 0.048 0.000 1.007 22 T CB 2.220 71.103 68.868 0.025 0.000 1.034 22 T HN 0.114 nan 8.240 nan 0.000 0.446 23 V N 0.439 120.403 119.914 0.084 0.000 2.789 23 V HA 0.719 4.826 4.120 -0.021 0.000 0.311 23 V C -0.655 175.518 176.094 0.131 0.000 1.073 23 V CA -1.189 61.159 62.300 0.080 0.000 0.921 23 V CB 2.112 33.963 31.823 0.047 0.000 1.009 23 V HN 0.775 nan 8.190 nan 0.000 0.426 24 K N 3.334 123.798 120.400 0.106 0.000 2.211 24 K HA 0.752 5.059 4.320 -0.021 0.000 0.275 24 K C -1.302 175.386 176.600 0.147 0.000 1.024 24 K CA -0.565 55.804 56.287 0.137 0.000 0.887 24 K CB 1.089 33.641 32.500 0.088 0.000 1.084 24 K HN 0.791 nan 8.250 nan 0.000 0.463 25 L N 3.468 124.830 121.223 0.232 0.000 2.354 25 L HA 0.494 4.821 4.340 -0.021 0.000 0.264 25 L C -0.488 176.523 176.870 0.235 0.000 1.008 25 L CA -1.345 53.609 54.840 0.190 0.000 0.819 25 L CB 1.804 43.931 42.059 0.112 0.000 1.339 25 L HN 0.560 nan 8.230 nan 0.000 0.420 26 M N 2.771 122.476 119.600 0.174 0.000 2.108 26 M HA 0.290 4.757 4.480 -0.021 0.000 0.347 26 M C -1.442 175.004 176.300 0.244 0.000 1.326 26 M CA -0.013 55.392 55.300 0.175 0.000 1.126 26 M CB 0.087 32.748 32.600 0.101 0.000 1.606 26 M HN 0.360 nan 8.290 nan 0.000 0.462 27 Y N 4.736 125.131 120.300 0.158 0.000 2.346 27 Y HA 0.388 4.925 4.550 -0.021 0.000 0.332 27 Y C -0.226 175.765 175.900 0.153 0.000 0.985 27 Y CA -0.932 57.277 58.100 0.181 0.000 1.112 27 Y CB 1.058 39.726 38.460 0.346 0.000 1.170 27 Y HN 0.799 nan 8.280 nan 0.000 0.447 28 K N 4.960 125.062 120.400 -0.497 0.000 3.156 28 K HA -0.240 4.067 4.320 -0.021 0.000 0.266 28 K C 0.913 177.432 176.600 -0.136 0.000 0.966 28 K CA 1.048 57.118 56.287 -0.361 0.000 0.719 28 K CB -1.612 30.589 32.500 -0.497 0.000 1.333 28 K HN 1.389 nan 8.250 nan 0.000 0.468 29 G N 0.146 108.911 108.800 -0.058 0.000 2.189 29 G HA2 -0.373 3.575 3.960 -0.021 0.000 0.267 29 G HA3 -0.373 3.575 3.960 -0.021 0.000 0.267 29 G C -0.113 174.800 174.900 0.022 0.000 0.975 29 G CA 0.952 46.046 45.100 -0.009 0.000 0.644 29 G HN 0.621 nan 8.290 nan 0.000 0.537 30 Q N 0.282 120.111 119.800 0.048 0.000 2.337 30 Q HA 0.624 4.952 4.340 -0.021 0.000 0.266 30 Q C -3.047 173.030 176.000 0.128 0.000 1.023 30 Q CA -2.611 53.240 55.803 0.080 0.000 0.829 30 Q CB 3.078 31.864 28.738 0.080 0.000 1.306 30 Q HN 0.233 nan 8.270 nan 0.000 0.449 31 P HA 0.142 nan 4.420 nan 0.000 0.271 31 P C -0.845 176.526 177.300 0.118 0.000 1.226 31 P CA 0.301 63.471 63.100 0.117 0.000 0.765 31 P CB 0.630 32.377 31.700 0.079 0.000 0.835 32 M N 1.671 121.365 119.600 0.158 0.000 2.446 32 M HA 0.253 4.721 4.480 -0.021 0.000 0.294 32 M C -0.278 176.067 176.300 0.075 0.000 1.158 32 M CA -0.413 54.934 55.300 0.078 0.000 0.899 32 M CB 2.846 35.472 32.600 0.042 0.000 1.687 32 M HN 0.100 nan 8.290 nan 0.000 0.455 33 T N 2.759 117.289 114.554 -0.039 0.000 2.771 33 T HA 0.545 4.882 4.350 -0.021 0.000 0.291 33 T C -0.953 173.653 174.700 -0.157 0.000 0.954 33 T CA 0.036 62.131 62.100 -0.008 0.000 1.045 33 T CB 0.076 68.937 68.868 -0.012 0.000 0.917 33 T HN 0.225 nan 8.240 nan 0.000 0.484 34 F N 2.280 122.227 119.950 -0.006 0.000 2.469 34 F HA 0.591 5.105 4.527 -0.022 0.000 0.332 34 F C 0.491 176.273 175.800 -0.030 0.000 1.103 34 F CA -1.230 56.751 58.000 -0.031 0.000 0.979 34 F CB 1.504 40.456 39.000 -0.082 0.000 1.137 34 F HN 0.275 nan 8.300 nan 0.000 0.463 35 R N 3.539 124.111 120.500 0.119 0.000 2.294 35 R HA 0.498 4.826 4.340 -0.021 0.000 0.319 35 R C -1.365 174.976 176.300 0.068 0.000 0.984 35 R CA -0.385 55.758 56.100 0.072 0.000 0.861 35 R CB 0.448 30.772 30.300 0.040 0.000 1.104 35 R HN 0.731 nan 8.270 nan 0.000 0.451 36 L N 6.041 127.292 121.223 0.045 0.000 2.477 36 L HA 0.133 4.461 4.340 -0.021 0.000 0.272 36 L C 0.326 177.191 176.870 -0.008 0.000 1.157 36 L CA -0.117 54.729 54.840 0.010 0.000 0.889 36 L CB 0.193 42.264 42.059 0.021 0.000 1.158 36 L HN 0.538 nan 8.230 nan 0.000 0.473 37 L N 5.608 126.772 121.223 -0.097 0.000 2.514 37 L HA -0.063 4.265 4.340 -0.021 0.000 0.280 37 L C 1.150 178.038 176.870 0.030 0.000 1.223 37 L CA 0.169 54.940 54.840 -0.116 0.000 0.864 37 L CB 0.322 42.105 42.059 -0.460 0.000 1.118 37 L HN 0.696 nan 8.230 nan 0.000 0.494 38 L N 1.374 122.649 121.223 0.086 0.000 5.051 38 L HA -0.196 4.131 4.340 -0.021 0.000 0.432 38 L C -0.101 176.835 176.870 0.109 0.000 1.055 38 L CA 0.412 55.331 54.840 0.131 0.000 1.095 38 L CB -2.012 40.170 42.059 0.204 0.000 1.957 38 L HN 0.567 nan 8.230 nan 0.000 0.727 39 V N -3.705 116.263 119.914 0.089 0.000 2.680 39 V HA 0.798 4.905 4.120 -0.021 0.000 0.309 39 V C -0.381 175.748 176.094 0.058 0.000 1.052 39 V CA -0.671 61.669 62.300 0.068 0.000 0.908 39 V CB 2.663 34.517 31.823 0.052 0.000 1.001 39 V HN 0.089 nan 8.190 nan 0.000 0.431 40 D N 3.311 123.738 120.400 0.044 0.000 2.425 40 D HA 0.475 5.102 4.640 -0.021 0.000 0.240 40 D C 0.232 176.533 176.300 0.003 0.000 1.080 40 D CA 0.066 54.088 54.000 0.036 0.000 0.836 40 D CB 2.023 42.849 40.800 0.045 0.000 1.125 40 D HN 0.989 nan 8.370 nan 0.000 0.525 41 T N -0.694 113.865 114.554 0.007 0.000 2.922 41 T HA 0.591 4.928 4.350 -0.021 0.000 0.285 41 T C -2.519 172.179 174.700 -0.003 0.000 1.005 41 T CA -1.974 60.118 62.100 -0.012 0.000 1.061 41 T CB 1.413 70.284 68.868 0.006 0.000 1.007 41 T HN -0.068 nan 8.240 nan 0.000 0.502 42 P HA 0.236 nan 4.420 nan 0.000 0.267 42 P C -0.386 176.930 177.300 0.027 0.000 1.200 42 P CA -0.165 62.938 63.100 0.005 0.000 0.772 42 P CB 0.359 32.075 31.700 0.026 0.000 0.855 43 E N -0.262 119.959 120.200 0.035 0.000 2.212 43 E HA 0.239 4.576 4.350 -0.021 0.000 0.270 43 E C 0.766 177.392 176.600 0.044 0.000 0.956 43 E CA -0.400 56.035 56.400 0.058 0.000 0.825 43 E CB 1.214 30.989 29.700 0.125 0.000 1.167 43 E HN 0.477 nan 8.360 nan 0.000 0.400 44 T N -0.796 113.781 114.554 0.038 0.000 3.033 44 T HA 0.081 4.419 4.350 -0.021 0.000 0.248 44 T C 0.908 175.629 174.700 0.035 0.000 1.040 44 T CA 0.231 62.348 62.100 0.028 0.000 1.133 44 T CB 0.106 68.986 68.868 0.019 0.000 0.895 44 T HN 0.129 nan 8.240 nan 0.000 0.465 45 K N 2.165 122.584 120.400 0.033 0.000 3.129 45 K HA 0.215 4.522 4.320 -0.021 0.000 0.224 45 K C -0.284 176.327 176.600 0.018 0.000 1.249 45 K CA -0.414 55.884 56.287 0.018 0.000 1.177 45 K CB -0.018 32.476 32.500 -0.010 0.000 1.393 45 K HN 0.463 nan 8.250 nan 0.000 0.459 46 H N 1.184 120.237 119.070 -0.028 0.000 2.742 46 H HA 0.091 4.637 4.556 -0.016 0.000 0.302 46 H C -1.812 173.498 175.328 -0.031 0.000 1.069 46 H CA -1.839 54.191 56.048 -0.030 0.000 1.446 46 H CB 1.401 31.151 29.762 -0.021 0.000 1.462 46 H HN 0.117 nan 8.280 nan 0.000 0.499 47 P HA -0.141 nan 4.420 nan 0.000 0.216 47 P C 0.614 177.860 177.300 -0.089 0.000 1.153 47 P CA 1.532 64.495 63.100 -0.228 0.000 0.858 47 P CB 0.612 32.153 31.700 -0.264 0.000 0.789 48 K N -0.204 120.170 120.400 -0.044 0.000 2.183 48 K HA 0.074 4.382 4.320 -0.021 0.000 0.218 48 K C 0.749 177.508 176.600 0.265 0.000 1.025 48 K CA 0.555 56.950 56.287 0.180 0.000 0.944 48 K CB -0.606 32.022 32.500 0.213 0.000 0.936 48 K HN 0.123 nan 8.250 nan 0.000 0.460 49 K N 0.949 121.518 120.400 0.282 0.000 2.382 49 K HA 0.256 4.564 4.320 -0.021 0.000 0.275 49 K C 0.064 176.687 176.600 0.038 0.000 1.009 49 K CA -0.117 56.169 56.287 -0.002 0.000 0.970 49 K CB 0.835 33.192 32.500 -0.240 0.000 0.934 49 K HN 0.166 nan 8.250 nan 0.000 0.479 50 G N 1.974 110.780 108.800 0.009 0.000 2.320 50 G HA2 0.342 4.290 3.960 -0.021 0.000 0.300 50 G HA3 0.342 4.290 3.960 -0.021 0.000 0.300 50 G C -0.192 174.702 174.900 -0.010 0.000 1.126 50 G CA -0.943 44.168 45.100 0.018 0.000 0.896 50 G HN 0.547 nan 8.290 nan 0.000 0.436 51 V N 1.830 121.746 119.914 0.004 0.000 5.791 51 V HA -0.231 3.877 4.120 -0.021 0.000 0.239 51 V C 0.917 176.985 176.094 -0.043 0.000 0.714 51 V CA 0.925 63.217 62.300 -0.012 0.000 0.851 51 V CB -1.580 30.235 31.823 -0.013 0.000 0.957 51 V HN 0.936 nan 8.190 nan 0.000 0.419 52 E N 3.689 123.856 120.200 -0.054 0.000 2.409 52 E HA 0.257 4.594 4.350 -0.021 0.000 0.257 52 E C 0.457 177.017 176.600 -0.067 0.000 1.150 52 E CA -0.803 55.551 56.400 -0.077 0.000 0.942 52 E CB 0.561 30.206 29.700 -0.093 0.000 0.979 52 E HN 0.340 nan 8.360 nan 0.000 0.447 53 K N 1.433 121.784 120.400 -0.083 0.000 2.379 53 K HA -0.023 4.284 4.320 -0.021 0.000 0.284 53 K C -0.697 175.864 176.600 -0.065 0.000 1.044 53 K CA 0.376 56.567 56.287 -0.160 0.000 0.974 53 K CB -0.052 32.328 32.500 -0.199 0.000 0.962 53 K HN 0.584 nan 8.250 nan 0.000 0.474 54 Y N -0.208 120.052 120.300 -0.067 0.000 4.936 54 Y HA -0.286 4.257 4.550 -0.011 0.000 0.266 54 Y C 1.409 177.275 175.900 -0.056 0.000 0.909 54 Y CA 1.105 59.163 58.100 -0.070 0.000 1.828 54 Y CB -1.971 36.425 38.460 -0.108 0.000 1.283 54 Y HN 0.798 nan 8.280 nan 0.000 0.511 55 G N -0.063 108.769 108.800 0.054 0.000 2.421 55 G HA2 -0.177 3.770 3.960 -0.021 0.000 0.216 55 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.216 55 G C -0.512 174.411 174.900 0.038 0.000 1.171 55 G CA 1.588 46.710 45.100 0.037 0.000 0.775 55 G HN 0.392 nan 8.290 nan 0.000 0.543 56 P HA -0.051 nan 4.420 nan 0.000 0.215 56 P C 1.516 178.849 177.300 0.055 0.000 1.153 56 P CA 1.409 64.524 63.100 0.025 0.000 0.853 56 P CB 0.071 31.770 31.700 -0.001 0.000 0.788 57 E N -0.485 119.760 120.200 0.075 0.000 2.047 57 E HA -0.120 4.217 4.350 -0.021 0.000 0.191 57 E C 2.144 178.825 176.600 0.134 0.000 0.987 57 E CA 1.565 58.036 56.400 0.118 0.000 0.799 57 E CB -1.208 28.599 29.700 0.178 0.000 0.752 57 E HN 0.121 nan 8.360 nan 0.000 0.449 58 A N 0.237 123.119 122.820 0.103 0.000 1.898 58 A HA -0.150 4.157 4.320 -0.021 0.000 0.216 58 A C 2.346 180.005 177.584 0.125 0.000 1.181 58 A CA 1.651 53.740 52.037 0.086 0.000 0.620 58 A CB -0.638 18.381 19.000 0.032 0.000 0.819 58 A HN 0.180 nan 8.150 nan 0.000 0.442 59 S N -0.234 115.520 115.700 0.091 0.000 2.359 59 S HA -0.101 4.357 4.470 -0.021 0.000 0.224 59 S C 2.296 176.948 174.600 0.086 0.000 1.035 59 S CA 1.339 59.585 58.200 0.077 0.000 1.018 59 S CB -0.429 62.802 63.200 0.051 0.000 0.876 59 S HN 0.795 nan 8.310 nan 0.000 0.448 60 A N 0.298 123.175 122.820 0.096 0.000 1.930 60 A HA -0.025 4.282 4.320 -0.021 0.000 0.217 60 A C 1.887 179.530 177.584 0.098 0.000 1.175 60 A CA 1.187 53.273 52.037 0.082 0.000 0.627 60 A CB -0.743 18.305 19.000 0.080 0.000 0.815 60 A HN 0.513 nan 8.150 nan 0.000 0.443 61 F N 1.153 121.109 119.950 0.011 0.000 2.084 61 F HA -0.144 4.372 4.527 -0.019 0.000 0.296 61 F C 2.571 178.371 175.800 0.000 0.000 1.111 61 F CA 2.335 60.338 58.000 0.006 0.000 1.224 61 F CB -0.553 38.450 39.000 0.006 0.000 0.991 61 F HN 0.201 nan 8.300 nan 0.000 0.471 62 T N 0.403 115.072 114.554 0.191 0.000 2.720 62 T HA -0.264 4.073 4.350 -0.021 0.000 0.268 62 T C 1.976 176.667 174.700 -0.015 0.000 1.037 62 T CA 1.805 63.951 62.100 0.076 0.000 1.144 62 T CB -0.350 68.576 68.868 0.096 0.000 0.864 62 T HN 0.228 nan 8.240 nan 0.000 0.444 63 K N 1.379 121.779 120.400 -0.001 0.000 2.026 63 K HA -0.177 4.130 4.320 -0.021 0.000 0.208 63 K C 2.320 178.886 176.600 -0.058 0.000 1.048 63 K CA 1.577 57.853 56.287 -0.018 0.000 0.929 63 K CB -0.061 32.440 32.500 0.001 0.000 0.713 63 K HN 0.445 nan 8.250 nan 0.000 0.439 64 K N 0.081 120.424 120.400 -0.095 0.000 2.097 64 K HA -0.129 4.178 4.320 -0.021 0.000 0.205 64 K C 2.204 178.707 176.600 -0.161 0.000 1.050 64 K CA 1.514 57.728 56.287 -0.121 0.000 0.938 64 K CB -0.300 32.116 32.500 -0.141 0.000 0.718 64 K HN 0.109 nan 8.250 nan 0.000 0.442 65 M N 1.887 121.341 119.600 -0.244 0.000 2.086 65 M HA -0.153 4.314 4.480 -0.021 0.000 0.261 65 M C 2.090 178.319 176.300 -0.118 0.000 1.067 65 M CA 1.864 57.029 55.300 -0.225 0.000 1.116 65 M CB -0.010 32.408 32.600 -0.303 0.000 1.348 65 M HN 0.209 nan 8.290 nan 0.000 0.407 66 V N -2.708 117.156 119.914 -0.084 0.000 2.591 66 V HA -0.104 4.004 4.120 -0.021 0.000 0.249 66 V C 1.591 177.661 176.094 -0.041 0.000 1.053 66 V CA 1.641 63.910 62.300 -0.052 0.000 1.068 66 V CB -1.120 30.681 31.823 -0.037 0.000 0.689 66 V HN 0.490 nan 8.190 nan 0.000 0.462 67 E N 1.288 121.462 120.200 -0.043 0.000 2.152 67 E HA -0.123 4.215 4.350 -0.021 0.000 0.192 67 E C 1.703 178.283 176.600 -0.034 0.000 0.983 67 E CA 1.530 57.911 56.400 -0.031 0.000 0.818 67 E CB -0.279 29.404 29.700 -0.028 0.000 0.758 67 E HN 0.774 nan 8.360 nan 0.000 0.467 68 N N 0.441 119.113 118.700 -0.048 0.000 2.398 68 N HA 0.082 4.810 4.740 -0.021 0.000 0.188 68 N C -0.152 175.337 175.510 -0.035 0.000 1.122 68 N CA -0.326 52.699 53.050 -0.042 0.000 0.866 68 N CB 0.477 38.932 38.487 -0.054 0.000 0.970 68 N HN -0.002 nan 8.380 nan 0.000 0.462 69 A N 1.131 123.930 122.820 -0.034 0.000 2.440 69 A HA 0.097 4.405 4.320 -0.021 0.000 0.251 69 A C 1.037 178.613 177.584 -0.014 0.000 1.089 69 A CA -0.224 51.799 52.037 -0.023 0.000 0.779 69 A CB 0.519 19.506 19.000 -0.021 0.000 1.022 69 A HN 0.187 nan 8.150 nan 0.000 0.492 70 K N 1.198 121.592 120.400 -0.009 0.000 2.057 70 K HA -0.071 4.236 4.320 -0.021 0.000 0.206 70 K C -0.099 176.499 176.600 -0.002 0.000 1.050 70 K CA 1.232 57.515 56.287 -0.005 0.000 0.935 70 K CB -0.093 32.405 32.500 -0.004 0.000 0.715 70 K HN 0.628 nan 8.250 nan 0.000 0.439 71 K N 1.031 121.430 120.400 -0.001 0.000 2.502 71 K HA 0.393 4.701 4.320 -0.021 0.000 0.254 71 K C -0.919 175.685 176.600 0.005 0.000 0.947 71 K CA -0.206 56.082 56.287 0.002 0.000 0.834 71 K CB 2.212 34.713 32.500 0.001 0.000 1.112 71 K HN -0.064 nan 8.250 nan 0.000 0.427 72 I N 2.636 123.206 120.570 0.001 0.000 2.392 72 I HA 0.241 4.398 4.170 -0.021 0.000 0.295 72 I C -0.157 175.957 176.117 -0.005 0.000 0.985 72 I CA -0.474 60.824 61.300 -0.004 0.000 1.221 72 I CB 1.489 39.473 38.000 -0.027 0.000 1.366 72 I HN 0.517 nan 8.210 nan 0.000 0.467 73 E N 4.919 125.127 120.200 0.014 0.000 2.288 73 E HA 0.539 4.876 4.350 -0.021 0.000 0.268 73 E C -1.251 175.336 176.600 -0.023 0.000 0.885 73 E CA -0.862 55.537 56.400 -0.002 0.000 0.767 73 E CB 3.065 32.759 29.700 -0.010 0.000 1.220 73 E HN 0.405 nan 8.360 nan 0.000 0.427 74 V N -0.822 119.004 119.914 -0.147 0.000 2.581 74 V HA 0.587 4.694 4.120 -0.021 0.000 0.303 74 V C -0.427 175.522 176.094 -0.242 0.000 1.041 74 V CA -0.661 61.440 62.300 -0.332 0.000 0.907 74 V CB 1.703 33.045 31.823 -0.802 0.000 0.994 74 V HN 0.800 nan 8.190 nan 0.000 0.442 75 E N 3.097 123.206 120.200 -0.152 0.000 2.235 75 E HA 0.471 4.809 4.350 -0.021 0.000 0.252 75 E C -1.450 175.124 176.600 -0.043 0.000 0.886 75 E CA -0.655 55.751 56.400 0.009 0.000 0.767 75 E CB 1.075 31.005 29.700 0.383 0.000 1.205 75 E HN 0.679 nan 8.360 nan 0.000 0.421 76 F N 2.068 122.050 119.950 0.054 0.000 2.450 76 F HA 0.126 4.640 4.527 -0.021 0.000 0.339 76 F C 1.371 177.236 175.800 0.109 0.000 1.146 76 F CA 0.105 58.134 58.000 0.047 0.000 1.267 76 F CB 0.464 39.486 39.000 0.037 0.000 1.178 76 F HN 0.475 nan 8.300 nan 0.000 0.585 77 D N 0.644 121.204 120.400 0.266 0.000 2.453 77 D HA 0.175 4.802 4.640 -0.021 0.000 0.282 77 D C 0.888 177.300 176.300 0.187 0.000 1.222 77 D CA -0.173 53.970 54.000 0.237 0.000 1.079 77 D CB 0.767 41.673 40.800 0.178 0.000 1.128 77 D HN 0.428 nan 8.370 nan 0.000 0.568 78 K N -0.582 119.900 120.400 0.136 0.000 2.365 78 K HA 0.174 4.482 4.320 -0.021 0.000 0.197 78 K C 1.158 177.805 176.600 0.078 0.000 1.042 78 K CA 0.179 56.527 56.287 0.102 0.000 0.987 78 K CB 0.306 32.854 32.500 0.079 0.000 0.779 78 K HN 0.275 nan 8.250 nan 0.000 0.484 79 G N 1.428 110.275 108.800 0.078 0.000 2.882 79 G HA2 0.021 3.969 3.960 -0.021 0.000 0.164 79 G HA3 0.021 3.969 3.960 -0.021 0.000 0.164 79 G C -0.626 174.294 174.900 0.034 0.000 1.429 79 G CA -0.538 44.594 45.100 0.054 0.000 1.059 79 G HN 0.087 nan 8.290 nan 0.000 0.581 80 Q N 0.134 119.945 119.800 0.018 0.000 2.361 80 Q HA 0.177 4.504 4.340 -0.021 0.000 0.276 80 Q C 0.248 176.254 176.000 0.010 0.000 1.022 80 Q CA 0.203 56.002 55.803 -0.007 0.000 0.898 80 Q CB 1.442 30.167 28.738 -0.021 0.000 1.246 80 Q HN 0.584 nan 8.270 nan 0.000 0.410 81 R N 0.624 121.101 120.500 -0.037 0.000 2.290 81 R HA 0.087 4.414 4.340 -0.021 0.000 0.197 81 R C 0.255 176.566 176.300 0.020 0.000 0.913 81 R CA 0.891 56.979 56.100 -0.021 0.000 1.040 81 R CB 0.577 30.662 30.300 -0.357 0.000 0.992 81 R HN 0.871 nan 8.270 nan 0.000 0.500 82 T N -0.925 113.610 114.554 -0.031 0.000 2.893 82 T HA 0.283 4.620 4.350 -0.021 0.000 0.293 82 T C -0.603 174.074 174.700 -0.039 0.000 1.027 82 T CA -1.232 60.843 62.100 -0.042 0.000 0.988 82 T CB 2.274 71.099 68.868 -0.071 0.000 1.043 82 T HN -0.011 nan 8.240 nan 0.000 0.461 83 D N 1.288 121.672 120.400 -0.026 0.000 2.440 83 D HA 0.185 4.812 4.640 -0.021 0.000 0.269 83 D C 1.412 177.668 176.300 -0.073 0.000 1.249 83 D CA -0.903 53.079 54.000 -0.029 0.000 1.055 83 D CB 0.662 41.482 40.800 0.032 0.000 1.104 83 D HN 0.742 nan 8.370 nan 0.000 0.561 84 K N -1.097 119.213 120.400 -0.151 0.000 2.362 84 K HA -0.163 4.144 4.320 -0.021 0.000 0.200 84 K C 0.953 177.302 176.600 -0.418 0.000 1.046 84 K CA 0.961 57.070 56.287 -0.297 0.000 0.952 84 K CB -0.515 31.744 32.500 -0.401 0.000 0.753 84 K HN 0.383 nan 8.250 nan 0.000 0.466 85 Y N 0.907 121.175 120.300 -0.054 0.000 2.490 85 Y HA 0.198 4.737 4.550 -0.020 0.000 0.281 85 Y C 1.548 177.415 175.900 -0.055 0.000 1.174 85 Y CA 0.432 58.502 58.100 -0.050 0.000 1.295 85 Y CB 0.459 38.891 38.460 -0.047 0.000 1.062 85 Y HN 0.402 nan 8.280 nan 0.000 0.522 86 G N 0.534 109.342 108.800 0.012 0.000 2.179 86 G HA2 -0.303 3.644 3.960 -0.021 0.000 0.260 86 G HA3 -0.303 3.644 3.960 -0.021 0.000 0.260 86 G C 0.366 175.240 174.900 -0.044 0.000 0.977 86 G CA -0.318 44.772 45.100 -0.018 0.000 0.641 86 G HN 0.333 nan 8.290 nan 0.000 0.533 87 R N 0.640 121.126 120.500 -0.023 0.000 2.438 87 R HA 0.471 4.798 4.340 -0.021 0.000 0.287 87 R C 1.133 177.318 176.300 -0.192 0.000 1.077 87 R CA 0.136 56.172 56.100 -0.108 0.000 1.034 87 R CB 0.724 31.002 30.300 -0.037 0.000 0.993 87 R HN 0.288 nan 8.270 nan 0.000 0.459 88 G N 2.864 111.378 108.800 -0.478 0.000 2.441 88 G HA2 0.216 4.163 3.960 -0.021 0.000 0.243 88 G HA3 0.216 4.163 3.960 -0.021 0.000 0.243 88 G C -0.236 174.622 174.900 -0.070 0.000 1.281 88 G CA -0.542 44.283 45.100 -0.458 0.000 0.854 88 G HN 0.385 nan 8.290 nan 0.000 0.560 89 L N 1.961 123.264 121.223 0.134 0.000 2.276 89 L HA 0.659 4.986 4.340 -0.021 0.000 0.286 89 L C 0.390 177.305 176.870 0.074 0.000 1.024 89 L CA -0.402 54.496 54.840 0.097 0.000 0.826 89 L CB 1.165 43.261 42.059 0.061 0.000 1.211 89 L HN 0.704 nan 8.230 nan 0.000 0.422 90 A N 2.662 125.441 122.820 -0.068 0.000 2.609 90 A HA 0.728 5.035 4.320 -0.021 0.000 0.291 90 A C -1.888 175.471 177.584 -0.375 0.000 1.096 90 A CA -0.530 51.328 52.037 -0.297 0.000 0.684 90 A CB 1.077 19.811 19.000 -0.444 0.000 1.282 90 A HN 0.416 nan 8.150 nan 0.000 0.412 91 Y N 0.366 120.623 120.300 -0.072 0.000 2.327 91 Y HA 0.578 5.115 4.550 -0.022 0.000 0.336 91 Y C 0.331 176.092 175.900 -0.233 0.000 1.035 91 Y CA -0.216 57.814 58.100 -0.117 0.000 1.165 91 Y CB 0.932 39.396 38.460 0.006 0.000 1.181 91 Y HN 0.407 nan 8.280 nan 0.000 0.494 92 I N 4.309 124.768 120.570 -0.186 0.000 2.404 92 I HA 0.271 4.428 4.170 -0.021 0.000 0.293 92 I C -1.126 174.819 176.117 -0.286 0.000 0.992 92 I CA -0.968 60.215 61.300 -0.195 0.000 1.149 92 I CB 1.196 39.084 38.000 -0.186 0.000 1.315 92 I HN 0.496 nan 8.210 nan 0.000 0.446 93 Y N 4.370 124.631 120.300 -0.065 0.000 2.335 93 Y HA 0.601 5.139 4.550 -0.020 0.000 0.338 93 Y C 0.324 176.194 175.900 -0.050 0.000 0.977 93 Y CA -0.768 57.306 58.100 -0.044 0.000 1.114 93 Y CB 1.900 40.334 38.460 -0.042 0.000 1.182 93 Y HN 0.561 nan 8.280 nan 0.000 0.463 94 A N 2.694 125.566 122.820 0.087 0.000 2.267 94 A HA 0.498 4.805 4.320 -0.021 0.000 0.315 94 A C -0.339 177.272 177.584 0.044 0.000 1.297 94 A CA -0.701 51.356 52.037 0.034 0.000 0.865 94 A CB 0.042 19.034 19.000 -0.014 0.000 1.165 94 A HN 0.898 nan 8.150 nan 0.000 0.513 95 D N 2.044 122.465 120.400 0.035 0.000 2.701 95 D HA -0.215 4.412 4.640 -0.021 0.000 0.235 95 D C 1.219 177.543 176.300 0.040 0.000 1.155 95 D CA 2.570 56.585 54.000 0.025 0.000 0.649 95 D CB -1.228 39.577 40.800 0.008 0.000 1.050 95 D HN 1.858 nan 8.370 nan 0.000 0.425 96 G N -0.807 108.033 108.800 0.067 0.000 2.205 96 G HA2 -0.370 3.577 3.960 -0.021 0.000 0.261 96 G HA3 -0.370 3.577 3.960 -0.021 0.000 0.261 96 G C 0.292 175.300 174.900 0.181 0.000 0.980 96 G CA 0.699 45.843 45.100 0.073 0.000 0.632 96 G HN 0.489 nan 8.290 nan 0.000 0.533 97 K N 0.356 120.857 120.400 0.168 0.000 2.185 97 K HA 0.576 4.883 4.320 -0.021 0.000 0.269 97 K C 0.317 176.972 176.600 0.091 0.000 0.987 97 K CA -0.717 55.651 56.287 0.136 0.000 0.865 97 K CB 1.562 34.101 32.500 0.064 0.000 1.090 97 K HN 0.205 nan 8.250 nan 0.000 0.450 98 M N 4.490 124.073 119.600 -0.029 0.000 2.194 98 M HA -0.008 4.459 4.480 -0.021 0.000 0.347 98 M C 0.690 176.883 176.300 -0.177 0.000 1.439 98 M CA -0.061 54.991 55.300 -0.413 0.000 1.131 98 M CB 0.846 33.145 32.600 -0.501 0.000 1.733 98 M HN 0.522 nan 8.290 nan 0.000 0.467 99 V N 4.942 124.764 119.914 -0.153 0.000 2.407 99 V HA -0.303 3.804 4.120 -0.021 0.000 0.248 99 V C 1.605 177.705 176.094 0.010 0.000 1.055 99 V CA 2.184 64.471 62.300 -0.023 0.000 1.049 99 V CB -1.045 30.762 31.823 -0.027 0.000 0.662 99 V HN 0.831 nan 8.190 nan 0.000 0.455 100 N N 0.181 118.860 118.700 -0.034 0.000 2.104 100 N HA -0.183 4.544 4.740 -0.021 0.000 0.190 100 N C 1.921 177.441 175.510 0.016 0.000 1.024 100 N CA 1.415 54.479 53.050 0.024 0.000 0.853 100 N CB -0.327 38.216 38.487 0.093 0.000 1.008 100 N HN 0.489 nan 8.380 nan 0.000 0.424 101 E N 0.973 121.163 120.200 -0.018 0.000 2.046 101 E HA -0.032 4.305 4.350 -0.021 0.000 0.190 101 E C 1.839 178.431 176.600 -0.013 0.000 0.982 101 E CA 0.884 57.261 56.400 -0.038 0.000 0.800 101 E CB -0.194 29.475 29.700 -0.052 0.000 0.756 101 E HN 0.275 nan 8.360 nan 0.000 0.449 102 A N 1.624 124.472 122.820 0.047 0.000 1.927 102 A HA -0.212 4.095 4.320 -0.021 0.000 0.220 102 A C 2.468 180.074 177.584 0.035 0.000 1.185 102 A CA 1.694 53.812 52.037 0.135 0.000 0.639 102 A CB -0.873 18.309 19.000 0.303 0.000 0.820 102 A HN 0.324 nan 8.150 nan 0.000 0.451 103 L N -0.929 120.305 121.223 0.018 0.000 2.017 103 L HA -0.164 4.164 4.340 -0.021 0.000 0.208 103 L C 2.575 179.336 176.870 -0.182 0.000 1.073 103 L CA 1.225 55.958 54.840 -0.178 0.000 0.745 103 L CB -0.549 41.482 42.059 -0.046 0.000 0.894 103 L HN 0.264 nan 8.230 nan 0.000 0.432 104 V N -0.221 119.646 119.914 -0.080 0.000 2.295 104 V HA -0.284 3.824 4.120 -0.021 0.000 0.246 104 V C 2.659 178.729 176.094 -0.040 0.000 1.049 104 V CA 1.827 64.103 62.300 -0.039 0.000 1.024 104 V CB -0.584 31.230 31.823 -0.015 0.000 0.648 104 V HN 0.406 nan 8.190 nan 0.000 0.447 105 R N 0.526 120.986 120.500 -0.066 0.000 2.127 105 R HA -0.130 4.198 4.340 -0.021 0.000 0.238 105 R C 2.009 178.265 176.300 -0.073 0.000 1.134 105 R CA 1.414 57.479 56.100 -0.058 0.000 0.975 105 R CB -0.392 29.881 30.300 -0.045 0.000 0.865 105 R HN 0.486 nan 8.270 nan 0.000 0.447 106 Q N -0.608 119.092 119.800 -0.167 0.000 2.365 106 Q HA 0.183 4.511 4.340 -0.021 0.000 0.203 106 Q C 0.604 176.486 176.000 -0.197 0.000 0.929 106 Q CA 0.736 56.405 55.803 -0.223 0.000 0.948 106 Q CB 0.509 28.954 28.738 -0.488 0.000 1.043 106 Q HN 0.568 nan 8.270 nan 0.000 0.505 107 G N 1.487 110.222 108.800 -0.109 0.000 2.225 107 G HA2 -0.266 3.681 3.960 -0.021 0.000 0.267 107 G HA3 -0.266 3.681 3.960 -0.021 0.000 0.267 107 G C 0.508 175.178 174.900 -0.383 0.000 1.024 107 G CA 0.391 45.406 45.100 -0.142 0.000 0.784 107 G HN 0.428 nan 8.290 nan 0.000 0.507 108 L N -0.652 120.363 121.223 -0.346 0.000 2.667 108 L HA 0.627 4.954 4.340 -0.021 0.000 0.232 108 L C 1.122 177.852 176.870 -0.234 0.000 1.138 108 L CA 0.589 55.227 54.840 -0.336 0.000 0.921 108 L CB 0.146 41.996 42.059 -0.347 0.000 1.180 108 L HN 0.600 nan 8.230 nan 0.000 0.487 109 A N -0.226 122.468 122.820 -0.211 0.000 2.604 109 A HA 0.576 4.883 4.320 -0.021 0.000 0.295 109 A C -1.198 176.331 177.584 -0.091 0.000 1.067 109 A CA -0.634 51.327 52.037 -0.127 0.000 0.683 109 A CB 1.662 20.627 19.000 -0.058 0.000 1.281 109 A HN -0.024 nan 8.150 nan 0.000 0.407 110 K N 0.778 121.145 120.400 -0.055 0.000 2.156 110 K HA 0.598 4.905 4.320 -0.021 0.000 0.254 110 K C -0.714 175.928 176.600 0.071 0.000 0.950 110 K CA -0.639 55.672 56.287 0.039 0.000 0.849 110 K CB 1.840 34.340 32.500 -0.001 0.000 1.100 110 K HN 0.500 nan 8.250 nan 0.000 0.434 111 V N 3.523 123.496 119.914 0.098 0.000 2.485 111 V HA 0.037 4.144 4.120 -0.021 0.000 0.287 111 V C 0.681 176.816 176.094 0.068 0.000 1.022 111 V CA -0.179 62.164 62.300 0.072 0.000 1.067 111 V CB 0.616 32.472 31.823 0.055 0.000 0.967 111 V HN 0.919 nan 8.190 nan 0.000 0.479 112 A N 4.910 127.775 122.820 0.074 0.000 2.387 112 A HA 0.259 4.566 4.320 -0.021 0.000 0.251 112 A C -0.198 177.424 177.584 0.064 0.000 1.113 112 A CA -0.212 51.882 52.037 0.095 0.000 0.794 112 A CB -0.079 18.998 19.000 0.129 0.000 1.069 112 A HN 0.816 nan 8.150 nan 0.000 0.506 113 Y N 0.941 121.218 120.300 -0.038 0.000 2.677 113 Y HA 0.323 4.860 4.550 -0.022 0.000 0.335 113 Y C 0.046 175.752 175.900 -0.322 0.000 1.162 113 Y CA 0.456 58.449 58.100 -0.179 0.000 1.483 113 Y CB 0.103 38.440 38.460 -0.206 0.000 1.209 113 Y HN 0.353 nan 8.280 nan 0.000 0.528 114 V N 8.083 127.676 119.914 -0.534 0.000 2.465 114 V HA 0.120 4.228 4.120 -0.021 0.000 0.279 114 V C -0.899 174.964 176.094 -0.385 0.000 1.045 114 V CA -0.678 61.436 62.300 -0.311 0.000 0.938 114 V CB 0.504 32.226 31.823 -0.169 0.000 0.986 114 V HN 0.570 nan 8.190 nan 0.000 0.467 115 Y N 2.787 123.135 120.300 0.080 0.000 2.402 115 Y HA 0.645 5.183 4.550 -0.022 0.000 0.332 115 Y C 0.687 176.625 175.900 0.064 0.000 0.960 115 Y CA -0.582 57.578 58.100 0.100 0.000 1.228 115 Y CB 1.146 39.685 38.460 0.132 0.000 1.120 115 Y HN 0.762 nan 8.280 nan 0.000 0.491 116 A N 5.202 128.117 122.820 0.159 0.000 2.520 116 A HA 0.195 4.502 4.320 -0.021 0.000 0.235 116 A C -1.232 176.424 177.584 0.120 0.000 1.065 116 A CA -0.916 51.188 52.037 0.113 0.000 0.764 116 A CB -0.050 18.995 19.000 0.075 0.000 1.002 116 A HN 0.678 nan 8.150 nan 0.000 0.502 117 P HA 0.035 nan 4.420 nan 0.000 0.253 117 P C -0.286 177.070 177.300 0.094 0.000 1.260 117 P CA 0.056 63.203 63.100 0.080 0.000 0.800 117 P CB 0.042 31.780 31.700 0.064 0.000 1.162 118 N N 2.127 120.895 118.700 0.114 0.000 3.178 118 N HA 0.030 4.758 4.740 -0.021 0.000 0.300 118 N C 0.499 176.096 175.510 0.145 0.000 1.242 118 N CA 0.167 53.290 53.050 0.122 0.000 1.192 118 N CB -1.039 37.514 38.487 0.109 0.000 1.463 118 N HN 0.526 nan 8.380 nan 0.000 0.539 119 N N -2.583 116.198 118.700 0.134 0.000 2.193 119 N HA 0.026 4.754 4.740 -0.021 0.000 0.236 119 N C 0.253 175.819 175.510 0.094 0.000 1.347 119 N CA -0.279 52.846 53.050 0.124 0.000 0.812 119 N CB 0.178 38.709 38.487 0.072 0.000 1.297 119 N HN -0.200 nan 8.380 nan 0.000 0.499 120 T N 0.156 114.747 114.554 0.061 0.000 2.720 120 T HA -0.143 4.194 4.350 -0.021 0.000 0.268 120 T C 0.767 175.378 174.700 -0.149 0.000 1.037 120 T CA 1.249 63.292 62.100 -0.094 0.000 1.144 120 T CB -0.315 68.415 68.868 -0.229 0.000 0.864 120 T HN 0.422 nan 8.240 nan 0.000 0.444 121 H N 0.624 119.703 119.070 0.016 0.000 2.537 121 H HA 0.285 4.828 4.556 -0.021 0.000 0.295 121 H C 1.857 177.221 175.328 0.060 0.000 1.054 121 H CA -0.112 55.902 56.048 -0.056 0.000 1.156 121 H CB -0.112 29.451 29.762 -0.331 0.000 1.468 121 H HN 0.578 nan 8.280 nan 0.000 0.551 122 E N 0.746 121.040 120.200 0.156 0.000 2.077 122 E HA -0.182 4.155 4.350 -0.021 0.000 0.193 122 E C 1.354 178.003 176.600 0.082 0.000 0.989 122 E CA 0.887 57.354 56.400 0.111 0.000 0.800 122 E CB 0.458 30.196 29.700 0.062 0.000 0.746 122 E HN 0.224 nan 8.360 nan 0.000 0.452 123 Q N -0.273 119.576 119.800 0.082 0.000 2.119 123 Q HA -0.177 4.150 4.340 -0.021 0.000 0.201 123 Q C 2.024 178.075 176.000 0.085 0.000 0.972 123 Q CA 1.583 57.424 55.803 0.063 0.000 0.847 123 Q CB -0.607 28.165 28.738 0.056 0.000 0.903 123 Q HN 0.482 nan 8.270 nan 0.000 0.433 124 H N 0.656 119.741 119.070 0.024 0.000 2.353 124 H HA -0.023 4.521 4.556 -0.020 0.000 0.300 124 H C 1.921 177.246 175.328 -0.006 0.000 1.090 124 H CA 1.511 57.559 56.048 -0.000 0.000 1.327 124 H CB -0.165 29.586 29.762 -0.019 0.000 1.383 124 H HN 0.109 nan 8.280 nan 0.000 0.508 125 L N -0.227 120.963 121.223 -0.056 0.000 2.109 125 L HA -0.091 4.236 4.340 -0.021 0.000 0.207 125 L C 2.629 179.458 176.870 -0.069 0.000 1.086 125 L CA 1.087 55.869 54.840 -0.097 0.000 0.760 125 L CB -0.330 41.742 42.059 0.020 0.000 0.910 125 L HN 0.289 nan 8.230 nan 0.000 0.437 126 R N 0.510 120.990 120.500 -0.033 0.000 2.120 126 R HA -0.141 4.186 4.340 -0.021 0.000 0.234 126 R C 2.163 178.422 176.300 -0.067 0.000 1.123 126 R CA 0.965 57.043 56.100 -0.037 0.000 0.975 126 R CB -0.325 29.958 30.300 -0.028 0.000 0.866 126 R HN 0.407 nan 8.270 nan 0.000 0.446 127 K N 0.493 120.847 120.400 -0.077 0.000 2.057 127 K HA -0.046 4.261 4.320 -0.021 0.000 0.207 127 K C 2.239 178.772 176.600 -0.112 0.000 1.049 127 K CA 1.547 57.783 56.287 -0.086 0.000 0.931 127 K CB -0.007 32.453 32.500 -0.067 0.000 0.714 127 K HN 0.030 nan 8.250 nan 0.000 0.440 128 S N 0.981 116.591 115.700 -0.150 0.000 2.387 128 S HA -0.145 4.312 4.470 -0.021 0.000 0.226 128 S C 1.868 176.417 174.600 -0.084 0.000 1.026 128 S CA 0.951 59.072 58.200 -0.131 0.000 0.972 128 S CB -0.056 63.045 63.200 -0.166 0.000 0.814 128 S HN 0.349 nan 8.310 nan 0.000 0.477 129 E N 1.310 121.473 120.200 -0.062 0.000 2.110 129 E HA -0.132 4.206 4.350 -0.021 0.000 0.193 129 E C 2.110 178.604 176.600 -0.177 0.000 0.988 129 E CA 0.964 57.350 56.400 -0.023 0.000 0.804 129 E CB -0.197 29.526 29.700 0.039 0.000 0.745 129 E HN 0.482 nan 8.360 nan 0.000 0.458 130 A N 0.665 123.378 122.820 -0.177 0.000 1.930 130 A HA -0.231 4.076 4.320 -0.021 0.000 0.217 130 A C 2.097 179.556 177.584 -0.209 0.000 1.175 130 A CA 1.644 53.545 52.037 -0.226 0.000 0.627 130 A CB -0.531 18.375 19.000 -0.157 0.000 0.815 130 A HN 0.256 nan 8.150 nan 0.000 0.443 131 Q N -0.062 119.652 119.800 -0.144 0.000 2.020 131 Q HA -0.049 4.279 4.340 -0.021 0.000 0.202 131 Q C 2.121 178.052 176.000 -0.116 0.000 0.982 131 Q CA 2.282 58.017 55.803 -0.113 0.000 0.838 131 Q CB -0.675 28.016 28.738 -0.079 0.000 0.899 131 Q HN 0.549 nan 8.270 nan 0.000 0.423 132 A N 0.326 123.090 122.820 -0.093 0.000 1.940 132 A HA -0.245 4.062 4.320 -0.021 0.000 0.219 132 A C 2.059 179.570 177.584 -0.122 0.000 1.176 132 A CA 1.929 53.953 52.037 -0.022 0.000 0.631 132 A CB -0.605 18.479 19.000 0.139 0.000 0.814 132 A HN 0.404 nan 8.150 nan 0.000 0.446 133 K N -0.224 119.858 120.400 -0.530 0.000 2.025 133 K HA -0.126 4.182 4.320 -0.021 0.000 0.207 133 K C 2.151 178.546 176.600 -0.341 0.000 1.049 133 K CA 1.647 57.436 56.287 -0.830 0.000 0.933 133 K CB -0.185 31.565 32.500 -1.251 0.000 0.714 133 K HN 0.403 nan 8.250 nan 0.000 0.438 134 K N 0.778 121.025 120.400 -0.256 0.000 2.063 134 K HA -0.170 4.138 4.320 -0.021 0.000 0.208 134 K C 1.220 177.765 176.600 -0.091 0.000 1.048 134 K CA 1.865 58.063 56.287 -0.149 0.000 0.928 134 K CB 0.091 32.514 32.500 -0.128 0.000 0.713 134 K HN 0.253 nan 8.250 nan 0.000 0.442 135 E N 0.399 120.555 120.200 -0.073 0.000 2.502 135 E HA -0.029 4.308 4.350 -0.021 0.000 0.194 135 E C -0.444 176.156 176.600 -0.000 0.000 1.062 135 E CA 0.001 56.383 56.400 -0.030 0.000 0.867 135 E CB 0.398 30.086 29.700 -0.019 0.000 0.888 135 E HN 0.104 nan 8.360 nan 0.000 0.510 136 K N 0.411 120.817 120.400 0.010 0.000 3.077 136 K HA -0.205 4.102 4.320 -0.021 0.000 0.264 136 K C -0.557 176.099 176.600 0.094 0.000 1.008 136 K CA 0.682 57.012 56.287 0.072 0.000 0.740 136 K CB -2.288 30.240 32.500 0.046 0.000 1.273 136 K HN 0.296 nan 8.250 nan 0.000 0.477 137 L N 1.058 122.351 121.223 0.117 0.000 2.331 137 L HA 0.118 4.445 4.340 -0.021 0.000 0.278 137 L C 1.649 178.477 176.870 -0.070 0.000 1.106 137 L CA -0.212 54.653 54.840 0.042 0.000 0.824 137 L CB 0.468 42.542 42.059 0.025 0.000 1.142 137 L HN 0.300 nan 8.230 nan 0.000 0.443 138 N N 2.161 120.758 118.700 -0.173 0.000 1.691 138 N HA -0.384 4.343 4.740 -0.021 0.000 0.146 138 N C 1.300 176.294 175.510 -0.860 0.000 0.436 138 N CA 2.465 55.184 53.050 -0.552 0.000 1.237 138 N CB -0.693 37.402 38.487 -0.654 0.000 1.356 138 N HN 0.611 nan 8.380 nan 0.000 0.422 139 I N 0.098 120.020 120.570 -1.081 0.000 2.236 139 I HA -0.245 3.913 4.170 -0.021 0.000 0.249 139 I C 1.637 177.415 176.117 -0.566 0.000 1.102 139 I CA 1.820 62.587 61.300 -0.887 0.000 1.365 139 I CB -0.319 37.024 38.000 -1.095 0.000 1.051 139 I HN 0.418 nan 8.210 nan 0.000 0.420 140 W N 0.816 122.006 121.300 -0.183 0.000 3.388 140 W HA 0.115 4.764 4.660 -0.019 0.000 0.324 140 W C 1.531 178.012 176.519 -0.064 0.000 1.250 140 W CA -0.525 56.760 57.345 -0.100 0.000 1.809 140 W CB -0.234 29.167 29.460 -0.098 0.000 1.083 140 W HN 0.036 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.760 115.700 0.100 0.000 2.498 141 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 141 S CA 0.000 58.257 58.200 0.094 0.000 1.107 141 S CB 0.000 63.249 63.200 0.081 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517