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 2o16_1_B DATA FIRST_RESID 19 DATA SEQUENCE LMIKVEDMMT RHPHTLLRTH TLNDAKHLME ALDIRHVPIV DANKKLLGIV DATA SEQUENCE SQRDLLAAQE SSXXXXXXXX SLAFETPLFE VMHTDVTSVA PQAGLKESAI DATA SEQUENCE YMQKHKIGCL PVVAKDVLVG IITDSDFVTI AINLLELQEE SEP 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.871 176.870 0.002 0.000 1.165 19 L CA 0.000 54.840 54.840 0.001 0.000 0.813 19 L CB 0.000 42.060 42.059 0.002 0.000 0.961 20 M N 2.841 122.443 119.600 0.002 0.000 2.245 20 M HA 0.404 4.888 4.480 0.007 0.000 0.344 20 M C -0.225 176.076 176.300 0.003 0.000 1.170 20 M CA -0.053 55.250 55.300 0.005 0.000 1.135 20 M CB 0.645 33.248 32.600 0.007 0.000 1.574 20 M HN 0.119 nan 8.290 nan 0.000 0.452 21 I N 4.779 125.352 120.570 0.005 0.000 2.517 21 I HA 0.160 4.334 4.170 0.007 0.000 0.285 21 I C 0.320 176.437 176.117 0.001 0.000 1.106 21 I CA 0.211 61.511 61.300 0.001 0.000 1.402 21 I CB -0.011 37.991 38.000 0.004 0.000 1.399 21 I HN 0.780 nan 8.210 nan 0.000 0.535 22 K N 5.215 125.611 120.400 -0.007 0.000 2.139 22 K HA 0.348 4.672 4.320 0.007 0.000 0.243 22 K C 1.136 177.726 176.600 -0.017 0.000 0.983 22 K CA -0.864 55.418 56.287 -0.009 0.000 0.890 22 K CB 1.471 33.963 32.500 -0.013 0.000 1.090 22 K HN 0.194 nan 8.250 nan 0.000 0.445 23 V N 1.521 121.425 119.914 -0.017 0.000 2.317 23 V HA -0.305 3.819 4.120 0.007 0.000 0.251 23 V C 2.274 178.343 176.094 -0.041 0.000 1.065 23 V CA 2.495 64.780 62.300 -0.026 0.000 1.049 23 V CB -0.642 31.168 31.823 -0.023 0.000 0.651 23 V HN 0.853 nan 8.190 nan 0.000 0.450 24 E N -0.471 119.706 120.200 -0.039 0.000 2.268 24 E HA -0.239 4.115 4.350 0.007 0.000 0.195 24 E C 1.454 178.025 176.600 -0.048 0.000 0.995 24 E CA 1.394 57.766 56.400 -0.048 0.000 0.836 24 E CB -0.397 29.277 29.700 -0.044 0.000 0.763 24 E HN 0.574 nan 8.360 nan 0.000 0.491 25 D N 0.563 120.940 120.400 -0.040 0.000 2.264 25 D HA -0.052 4.592 4.640 0.007 0.000 0.208 25 D C 1.599 177.872 176.300 -0.046 0.000 0.966 25 D CA 1.087 55.065 54.000 -0.036 0.000 0.864 25 D CB 0.141 40.925 40.800 -0.026 0.000 0.933 25 D HN 0.388 nan 8.370 nan 0.000 0.499 26 M N -0.188 119.375 119.600 -0.062 0.000 2.289 26 M HA 0.182 4.666 4.480 0.007 0.000 0.335 26 M C 0.485 176.722 176.300 -0.106 0.000 0.961 26 M CA -0.110 55.139 55.300 -0.085 0.000 1.018 26 M CB 0.766 33.303 32.600 -0.106 0.000 1.678 26 M HN -0.072 nan 8.290 nan 0.000 0.589 27 M N 0.300 119.846 119.600 -0.090 0.000 2.226 27 M HA 0.291 4.775 4.480 0.007 0.000 0.324 27 M C -0.276 175.976 176.300 -0.079 0.000 1.112 27 M CA 0.538 55.784 55.300 -0.090 0.000 1.176 27 M CB 0.120 32.675 32.600 -0.075 0.000 1.430 27 M HN -0.164 nan 8.290 nan 0.000 0.462 28 T N 2.981 117.494 114.554 -0.068 0.000 2.779 28 T HA 0.320 4.674 4.350 0.007 0.000 0.296 28 T C 0.142 174.798 174.700 -0.074 0.000 0.938 28 T CA -0.379 61.692 62.100 -0.049 0.000 1.119 28 T CB 0.048 68.906 68.868 -0.017 0.000 0.891 28 T HN 0.579 nan 8.240 nan 0.000 0.526 29 R N 1.494 121.934 120.500 -0.100 0.000 2.549 29 R HA 0.375 4.719 4.340 0.007 0.000 0.267 29 R C 0.070 176.253 176.300 -0.195 0.000 1.045 29 R CA -0.912 55.050 56.100 -0.231 0.000 1.115 29 R CB 0.295 30.395 30.300 -0.333 0.000 1.121 29 R HN 0.812 nan 8.270 nan 0.000 0.543 30 H N -1.586 117.442 119.070 -0.069 0.000 2.677 30 H HA -0.107 4.453 4.556 0.007 0.000 0.321 30 H C -2.136 173.090 175.328 -0.169 0.000 1.171 30 H CA -0.387 55.594 56.048 -0.112 0.000 1.139 30 H CB -1.740 27.949 29.762 -0.122 0.000 1.515 30 H HN 0.437 nan 8.280 nan 0.000 0.423 31 P HA -0.008 nan 4.420 nan 0.000 0.269 31 P C 0.217 177.475 177.300 -0.070 0.000 1.209 31 P CA 0.377 63.455 63.100 -0.036 0.000 0.776 31 P CB 0.731 32.432 31.700 0.001 0.000 0.876 32 H N 0.985 120.080 119.070 0.041 0.000 2.767 32 H HA 0.216 4.776 4.556 0.006 0.000 0.316 32 H C 0.870 176.211 175.328 0.021 0.000 1.059 32 H CA 0.530 56.596 56.048 0.030 0.000 1.461 32 H CB 0.497 30.271 29.762 0.020 0.000 1.475 32 H HN 0.464 nan 8.280 nan 0.000 0.531 33 T N 1.422 116.045 114.554 0.116 0.000 2.910 33 T HA 0.748 5.102 4.350 0.007 0.000 0.287 33 T C -0.066 174.663 174.700 0.049 0.000 1.050 33 T CA -0.986 61.159 62.100 0.075 0.000 1.011 33 T CB 1.789 70.694 68.868 0.062 0.000 1.195 33 T HN 0.351 nan 8.240 nan 0.000 0.540 34 L N 0.138 121.391 121.223 0.050 0.000 2.341 34 L HA 0.615 4.959 4.340 0.007 0.000 0.254 34 L C -0.699 176.309 176.870 0.230 0.000 1.040 34 L CA -1.425 53.454 54.840 0.065 0.000 0.837 34 L CB 2.139 44.155 42.059 -0.071 0.000 1.425 34 L HN 0.571 nan 8.230 nan 0.000 0.414 35 L N 0.387 121.910 121.223 0.500 0.000 2.431 35 L HA 0.433 4.777 4.340 0.007 0.000 0.260 35 L C 1.433 178.427 176.870 0.207 0.000 1.098 35 L CA -0.662 54.330 54.840 0.253 0.000 0.800 35 L CB 0.933 43.064 42.059 0.120 0.000 1.210 35 L HN 0.673 nan 8.230 nan 0.000 0.465 36 R N -0.814 119.776 120.500 0.149 0.000 2.241 36 R HA -0.093 4.251 4.340 0.007 0.000 0.224 36 R C 1.013 177.483 176.300 0.284 0.000 1.101 36 R CA 1.609 57.840 56.100 0.218 0.000 0.995 36 R CB -0.702 29.707 30.300 0.182 0.000 0.870 36 R HN 0.802 nan 8.270 nan 0.000 0.463 37 T N -2.964 111.686 114.554 0.159 0.000 3.054 37 T HA 0.151 4.505 4.350 0.007 0.000 0.255 37 T C 0.493 175.221 174.700 0.046 0.000 1.035 37 T CA -0.581 61.594 62.100 0.126 0.000 0.941 37 T CB -0.151 68.752 68.868 0.059 0.000 1.026 37 T HN 0.151 nan 8.240 nan 0.000 0.533 38 H N 2.922 122.044 119.070 0.087 0.000 2.801 38 H HA 0.301 4.861 4.556 0.006 0.000 0.377 38 H C 0.965 176.326 175.328 0.055 0.000 1.304 38 H CA 1.078 57.167 56.048 0.068 0.000 1.451 38 H CB 0.852 30.652 29.762 0.063 0.000 1.474 38 H HN 0.472 nan 8.280 nan 0.000 0.620 39 T N -1.602 113.074 114.554 0.203 0.000 2.952 39 T HA 0.230 4.584 4.350 0.007 0.000 0.286 39 T C 1.663 176.405 174.700 0.069 0.000 1.024 39 T CA -0.938 61.226 62.100 0.106 0.000 1.029 39 T CB 1.194 70.125 68.868 0.106 0.000 1.094 39 T HN 0.536 nan 8.240 nan 0.000 0.515 40 L N 0.929 122.168 121.223 0.026 0.000 2.021 40 L HA -0.213 4.131 4.340 0.007 0.000 0.215 40 L C 2.471 179.356 176.870 0.025 0.000 1.074 40 L CA 2.071 56.911 54.840 -0.001 0.000 0.760 40 L CB -0.582 41.444 42.059 -0.055 0.000 0.889 40 L HN 0.757 nan 8.230 nan 0.000 0.433 41 N N 0.048 118.795 118.700 0.078 0.000 2.120 41 N HA -0.212 4.532 4.740 0.007 0.000 0.188 41 N C 1.458 176.884 175.510 -0.141 0.000 1.024 41 N CA 1.673 54.706 53.050 -0.029 0.000 0.852 41 N CB -0.260 38.259 38.487 0.053 0.000 1.003 41 N HN 0.411 nan 8.380 nan 0.000 0.424 42 D N 0.063 120.493 120.400 0.050 0.000 2.123 42 D HA -0.128 4.516 4.640 0.007 0.000 0.196 42 D C 1.728 178.029 176.300 0.003 0.000 0.992 42 D CA 1.357 55.409 54.000 0.086 0.000 0.833 42 D CB -0.464 40.393 40.800 0.095 0.000 0.954 42 D HN 0.344 nan 8.370 nan 0.000 0.455 43 A N 1.074 123.884 122.820 -0.017 0.000 1.902 43 A HA -0.211 4.113 4.320 0.007 0.000 0.217 43 A C 2.098 179.659 177.584 -0.038 0.000 1.181 43 A CA 1.850 53.872 52.037 -0.025 0.000 0.623 43 A CB -0.511 18.481 19.000 -0.013 0.000 0.818 43 A HN 0.187 nan 8.150 nan 0.000 0.443 44 K N -0.875 119.478 120.400 -0.079 0.000 2.032 44 K HA -0.251 4.073 4.320 0.007 0.000 0.209 44 K C 1.850 178.404 176.600 -0.076 0.000 1.048 44 K CA 2.016 58.242 56.287 -0.100 0.000 0.927 44 K CB -0.363 32.051 32.500 -0.144 0.000 0.712 44 K HN 0.747 nan 8.250 nan 0.000 0.441 45 H N -0.354 118.719 119.070 0.005 0.000 2.389 45 H HA -0.113 4.447 4.556 0.007 0.000 0.299 45 H C 1.981 177.286 175.328 -0.038 0.000 1.081 45 H CA 1.081 57.118 56.048 -0.018 0.000 1.345 45 H CB 0.089 29.839 29.762 -0.020 0.000 1.393 45 H HN 0.117 nan 8.280 nan 0.000 0.520 46 L N 0.468 121.730 121.223 0.065 0.000 2.017 46 L HA -0.168 4.176 4.340 0.007 0.000 0.208 46 L C 2.093 178.947 176.870 -0.027 0.000 1.073 46 L CA 1.561 56.392 54.840 -0.015 0.000 0.745 46 L CB -0.427 41.607 42.059 -0.043 0.000 0.894 46 L HN 0.281 nan 8.230 nan 0.000 0.432 47 M N -0.999 118.594 119.600 -0.012 0.000 2.108 47 M HA -0.241 4.243 4.480 0.007 0.000 0.261 47 M C 2.116 178.411 176.300 -0.008 0.000 1.066 47 M CA 1.958 57.250 55.300 -0.014 0.000 1.107 47 M CB -0.476 32.113 32.600 -0.019 0.000 1.356 47 M HN 0.291 nan 8.290 nan 0.000 0.406 48 E N 0.406 120.611 120.200 0.009 0.000 2.051 48 E HA -0.167 4.187 4.350 0.007 0.000 0.192 48 E C 2.111 178.713 176.600 0.003 0.000 0.991 48 E CA 1.357 57.767 56.400 0.017 0.000 0.799 48 E CB -0.208 29.520 29.700 0.047 0.000 0.748 48 E HN 0.519 nan 8.360 nan 0.000 0.449 49 A N 0.811 123.628 122.820 -0.005 0.000 1.933 49 A HA -0.113 4.211 4.320 0.007 0.000 0.218 49 A C 2.052 179.606 177.584 -0.050 0.000 1.175 49 A CA 1.079 53.097 52.037 -0.032 0.000 0.628 49 A CB -0.338 18.631 19.000 -0.051 0.000 0.814 49 A HN 0.147 nan 8.150 nan 0.000 0.444 50 L N -1.309 119.877 121.223 -0.062 0.000 2.585 50 L HA 0.084 4.428 4.340 0.007 0.000 0.226 50 L C 0.344 177.204 176.870 -0.017 0.000 1.113 50 L CA 0.354 55.157 54.840 -0.062 0.000 0.876 50 L CB -0.079 41.917 42.059 -0.106 0.000 1.072 50 L HN 0.414 nan 8.230 nan 0.000 0.468 51 D N 1.680 122.074 120.400 -0.010 0.000 2.705 51 D HA -0.205 4.439 4.640 0.007 0.000 0.240 51 D C -0.376 175.931 176.300 0.012 0.000 1.137 51 D CA 0.681 54.682 54.000 0.002 0.000 0.677 51 D CB -0.832 39.972 40.800 0.007 0.000 1.049 51 D HN 0.484 nan 8.370 nan 0.000 0.427 52 I N -3.657 116.917 120.570 0.007 0.000 2.892 52 I HA 0.563 4.737 4.170 0.007 0.000 0.306 52 I C 0.930 177.034 176.117 -0.021 0.000 1.078 52 I CA -1.220 60.093 61.300 0.022 0.000 1.032 52 I CB 2.019 40.052 38.000 0.054 0.000 1.229 52 I HN -0.206 nan 8.210 nan 0.000 0.435 53 R N 0.555 121.015 120.500 -0.066 0.000 2.290 53 R HA 0.271 4.615 4.340 0.007 0.000 0.197 53 R C -0.597 175.457 176.300 -0.409 0.000 0.913 53 R CA 0.030 55.974 56.100 -0.259 0.000 1.040 53 R CB 0.103 30.162 30.300 -0.402 0.000 0.992 53 R HN 0.689 nan 8.270 nan 0.000 0.500 54 H N -1.061 118.036 119.070 0.045 0.000 2.717 54 H HA 0.413 4.973 4.556 0.007 0.000 0.366 54 H C -1.251 174.097 175.328 0.034 0.000 1.132 54 H CA -0.782 55.293 56.048 0.045 0.000 1.180 54 H CB 2.532 32.329 29.762 0.059 0.000 1.678 54 H HN -0.252 nan 8.280 nan 0.000 0.537 55 V N 3.755 123.751 119.914 0.138 0.000 2.525 55 V HA 0.348 4.472 4.120 0.007 0.000 0.299 55 V C -2.410 173.723 176.094 0.064 0.000 1.034 55 V CA -1.843 60.509 62.300 0.086 0.000 0.863 55 V CB 1.821 33.670 31.823 0.044 0.000 0.999 55 V HN 0.658 nan 8.190 nan 0.000 0.423 56 P HA 0.385 nan 4.420 nan 0.000 0.279 56 P C -0.998 176.322 177.300 0.034 0.000 1.239 56 P CA -0.298 62.821 63.100 0.031 0.000 0.789 56 P CB 0.910 32.627 31.700 0.029 0.000 0.933 57 I N 3.448 124.032 120.570 0.023 0.000 2.354 57 I HA 0.292 4.466 4.170 0.007 0.000 0.292 57 I C 0.661 176.804 176.117 0.043 0.000 0.989 57 I CA -0.782 60.545 61.300 0.045 0.000 1.188 57 I CB 1.140 39.168 38.000 0.047 0.000 1.342 57 I HN 0.180 nan 8.210 nan 0.000 0.457 58 V N 3.053 123.001 119.914 0.056 0.000 3.113 58 V HA 0.762 4.886 4.120 0.007 0.000 0.316 58 V C -0.415 175.705 176.094 0.044 0.000 1.125 58 V CA -0.863 61.462 62.300 0.042 0.000 1.026 58 V CB 2.106 33.952 31.823 0.037 0.000 1.080 58 V HN 0.709 nan 8.190 nan 0.000 0.444 59 D N 1.230 121.646 120.400 0.027 0.000 2.511 59 D HA 0.557 5.201 4.640 0.007 0.000 0.276 59 D C 1.272 177.584 176.300 0.021 0.000 1.220 59 D CA 0.052 54.063 54.000 0.019 0.000 1.077 59 D CB 0.924 41.725 40.800 0.003 0.000 1.126 59 D HN 0.817 nan 8.370 nan 0.000 0.583 60 A N -0.237 122.590 122.820 0.012 0.000 1.948 60 A HA -0.225 4.099 4.320 0.007 0.000 0.220 60 A C 1.504 179.096 177.584 0.013 0.000 1.177 60 A CA 1.434 53.479 52.037 0.013 0.000 0.636 60 A CB -0.853 18.148 19.000 0.003 0.000 0.815 60 A HN 0.569 nan 8.150 nan 0.000 0.449 61 N N -0.049 118.656 118.700 0.008 0.000 2.362 61 N HA 0.052 4.796 4.740 0.007 0.000 0.204 61 N C -0.312 175.203 175.510 0.008 0.000 1.166 61 N CA 0.352 53.405 53.050 0.006 0.000 0.831 61 N CB 0.041 38.529 38.487 0.001 0.000 1.008 61 N HN 0.467 nan 8.380 nan 0.000 0.472 62 K N -0.092 120.317 120.400 0.014 0.000 3.088 62 K HA -0.232 4.092 4.320 0.007 0.000 0.273 62 K C 0.096 176.701 176.600 0.008 0.000 1.111 62 K CA 0.653 56.949 56.287 0.015 0.000 0.803 62 K CB -1.178 31.331 32.500 0.015 0.000 1.226 62 K HN 0.378 nan 8.250 nan 0.000 0.485 63 K N 1.597 122.001 120.400 0.007 0.000 2.298 63 K HA 0.182 4.506 4.320 0.007 0.000 0.280 63 K C -0.069 176.535 176.600 0.006 0.000 1.032 63 K CA -0.525 55.764 56.287 0.003 0.000 0.958 63 K CB 0.525 33.025 32.500 -0.000 0.000 0.978 63 K HN 0.118 nan 8.250 nan 0.000 0.472 64 L N 5.952 127.176 121.223 0.003 0.000 2.410 64 L HA 0.092 4.436 4.340 0.007 0.000 0.273 64 L C 0.213 177.087 176.870 0.006 0.000 1.144 64 L CA 0.547 55.389 54.840 0.004 0.000 0.863 64 L CB 0.521 42.580 42.059 -0.001 0.000 1.140 64 L HN 0.815 nan 8.230 nan 0.000 0.463 65 L N 4.586 125.815 121.223 0.010 0.000 2.609 65 L HA 0.563 4.907 4.340 0.007 0.000 0.230 65 L C 0.945 177.820 176.870 0.008 0.000 1.064 65 L CA 0.315 55.163 54.840 0.014 0.000 0.873 65 L CB -0.062 42.012 42.059 0.025 0.000 1.139 65 L HN 0.821 nan 8.230 nan 0.000 0.490 66 G N 0.067 108.861 108.800 -0.010 0.000 2.321 66 G HA2 0.446 4.410 3.960 0.007 0.000 0.296 66 G HA3 0.446 4.410 3.960 0.007 0.000 0.296 66 G C -1.982 172.855 174.900 -0.104 0.000 1.287 66 G CA -0.584 44.481 45.100 -0.057 0.000 0.846 66 G HN -0.128 nan 8.290 nan 0.000 0.508 67 I N -0.179 120.232 120.570 -0.265 0.000 2.647 67 I HA 0.549 4.723 4.170 0.007 0.000 0.295 67 I C -0.625 175.272 176.117 -0.366 0.000 1.078 67 I CA -1.151 59.997 61.300 -0.253 0.000 1.048 67 I CB 2.524 40.413 38.000 -0.185 0.000 1.239 67 I HN 0.296 nan 8.210 nan 0.000 0.421 68 V N 4.264 124.116 119.914 -0.103 0.000 2.448 68 V HA 0.500 4.624 4.120 0.007 0.000 0.295 68 V C 0.035 176.172 176.094 0.072 0.000 1.025 68 V CA -0.450 61.834 62.300 -0.026 0.000 0.859 68 V CB 1.793 33.611 31.823 -0.008 0.000 0.988 68 V HN 0.872 nan 8.190 nan 0.000 0.431 69 S N 3.112 118.887 115.700 0.125 0.000 2.704 69 S HA 0.375 4.849 4.470 0.007 0.000 0.305 69 S C 0.894 175.481 174.600 -0.023 0.000 1.107 69 S CA -0.263 57.965 58.200 0.046 0.000 0.993 69 S CB 1.720 64.993 63.200 0.121 0.000 1.110 69 S HN 0.795 nan 8.310 nan 0.000 0.534 70 Q N 0.734 120.475 119.800 -0.098 0.000 2.181 70 Q HA -0.156 4.188 4.340 0.007 0.000 0.205 70 Q C 2.049 178.026 176.000 -0.038 0.000 0.980 70 Q CA 1.089 56.853 55.803 -0.065 0.000 0.862 70 Q CB -0.345 28.345 28.738 -0.080 0.000 0.905 70 Q HN 0.757 nan 8.270 nan 0.000 0.429 71 R N 0.735 121.216 120.500 -0.031 0.000 2.096 71 R HA -0.149 4.195 4.340 0.007 0.000 0.235 71 R C 1.255 177.552 176.300 -0.006 0.000 1.127 71 R CA 1.777 57.868 56.100 -0.015 0.000 0.968 71 R CB -0.053 30.242 30.300 -0.008 0.000 0.861 71 R HN 0.390 nan 8.270 nan 0.000 0.440 72 D N 0.687 121.100 120.400 0.021 0.000 2.218 72 D HA -0.150 4.494 4.640 0.007 0.000 0.204 72 D C 1.969 178.260 176.300 -0.014 0.000 0.976 72 D CA 0.831 54.849 54.000 0.031 0.000 0.853 72 D CB -0.085 40.772 40.800 0.095 0.000 0.939 72 D HN 0.305 nan 8.370 nan 0.000 0.481 73 L N 0.074 121.280 121.223 -0.028 0.000 2.017 73 L HA -0.173 4.171 4.340 0.007 0.000 0.208 73 L C 2.448 179.263 176.870 -0.092 0.000 1.073 73 L CA 0.670 55.473 54.840 -0.061 0.000 0.745 73 L CB -0.488 41.544 42.059 -0.045 0.000 0.894 73 L HN 0.092 nan 8.230 nan 0.000 0.432 74 L N 0.356 121.540 121.223 -0.066 0.000 2.027 74 L HA -0.117 4.227 4.340 0.007 0.000 0.206 74 L C 2.689 179.514 176.870 -0.075 0.000 1.074 74 L CA 1.972 56.769 54.840 -0.072 0.000 0.745 74 L CB -0.812 41.222 42.059 -0.043 0.000 0.898 74 L HN 0.148 nan 8.230 nan 0.000 0.433 75 A N -0.250 122.538 122.820 -0.054 0.000 1.892 75 A HA -0.240 4.084 4.320 0.007 0.000 0.218 75 A C 2.452 179.997 177.584 -0.064 0.000 1.188 75 A CA 2.382 54.391 52.037 -0.047 0.000 0.631 75 A CB -1.337 17.646 19.000 -0.027 0.000 0.822 75 A HN 0.614 nan 8.150 nan 0.000 0.447 76 A N -1.178 121.595 122.820 -0.079 0.000 1.969 76 A HA -0.156 4.168 4.320 0.007 0.000 0.218 76 A C 2.107 179.609 177.584 -0.137 0.000 1.169 76 A CA 1.595 53.571 52.037 -0.101 0.000 0.635 76 A CB -0.479 18.455 19.000 -0.109 0.000 0.810 76 A HN 0.679 nan 8.150 nan 0.000 0.445 77 Q N -0.434 119.260 119.800 -0.176 0.000 2.046 77 Q HA -0.176 4.168 4.340 0.007 0.000 0.200 77 Q C 1.963 177.880 176.000 -0.138 0.000 0.975 77 Q CA 1.607 57.276 55.803 -0.222 0.000 0.836 77 Q CB -0.192 28.372 28.738 -0.290 0.000 0.896 77 Q HN 0.754 nan 8.270 nan 0.000 0.428 78 E N 0.396 120.535 120.200 -0.101 0.000 2.118 78 E HA -0.178 4.176 4.350 0.007 0.000 0.195 78 E C 2.148 178.713 176.600 -0.058 0.000 0.992 78 E CA 1.477 57.836 56.400 -0.067 0.000 0.804 78 E CB -0.040 29.630 29.700 -0.051 0.000 0.741 78 E HN 0.334 nan 8.360 nan 0.000 0.458 79 S N 0.118 115.781 115.700 -0.062 0.000 2.453 79 S HA 0.014 4.488 4.470 0.007 0.000 0.231 79 S C 1.376 175.944 174.600 -0.054 0.000 1.005 79 S CA 0.003 58.172 58.200 -0.051 0.000 0.949 79 S CB 0.226 63.398 63.200 -0.047 0.000 0.774 79 S HN -0.086 nan 8.310 nan 0.000 0.510 90 L N 3.718 124.968 121.223 0.045 0.000 2.612 90 L HA 0.240 4.584 4.340 0.007 0.000 0.230 90 L C 2.440 179.330 176.870 0.033 0.000 1.140 90 L CA 0.681 55.551 54.840 0.051 0.000 0.896 90 L CB -0.444 41.632 42.059 0.027 0.000 1.065 90 L HN 0.815 nan 8.230 nan 0.000 0.447 91 A N 0.394 123.201 122.820 -0.022 0.000 1.940 91 A HA -0.216 4.108 4.320 0.007 0.000 0.219 91 A C 1.836 179.303 177.584 -0.196 0.000 1.176 91 A CA 1.545 53.487 52.037 -0.158 0.000 0.631 91 A CB -0.624 18.205 19.000 -0.286 0.000 0.814 91 A HN 0.367 nan 8.150 nan 0.000 0.446 92 F N 0.164 120.097 119.950 -0.028 0.000 2.451 92 F HA -0.056 4.476 4.527 0.007 0.000 0.299 92 F C 2.019 177.804 175.800 -0.025 0.000 1.101 92 F CA 1.198 59.177 58.000 -0.035 0.000 1.436 92 F CB 0.110 39.091 39.000 -0.031 0.000 1.074 92 F HN 0.199 nan 8.300 nan 0.000 0.553 93 E N -0.511 119.763 120.200 0.122 0.000 2.474 93 E HA 0.057 4.411 4.350 0.007 0.000 0.195 93 E C 0.414 177.027 176.600 0.022 0.000 1.039 93 E CA 0.171 56.619 56.400 0.079 0.000 0.881 93 E CB -0.443 29.301 29.700 0.072 0.000 0.970 93 E HN 0.115 nan 8.360 nan 0.000 0.486 94 T N 4.953 119.492 114.554 -0.024 0.000 2.866 94 T HA 0.028 4.382 4.350 0.007 0.000 0.293 94 T C -2.289 172.355 174.700 -0.094 0.000 1.005 94 T CA -0.629 61.420 62.100 -0.086 0.000 1.162 94 T CB 0.469 69.261 68.868 -0.127 0.000 0.968 94 T HN 0.057 nan 8.240 nan 0.000 0.530 95 P HA 0.124 nan 4.420 nan 0.000 0.271 95 P C 0.969 178.139 177.300 -0.217 0.000 1.216 95 P CA -0.300 62.723 63.100 -0.128 0.000 0.776 95 P CB 0.772 32.400 31.700 -0.119 0.000 0.881 96 L N 2.530 123.732 121.223 -0.034 0.000 2.127 96 L HA -0.204 4.140 4.340 0.007 0.000 0.211 96 L C 2.463 179.321 176.870 -0.019 0.000 1.089 96 L CA 1.658 56.493 54.840 -0.009 0.000 0.757 96 L CB -0.956 41.150 42.059 0.078 0.000 0.899 96 L HN 0.392 nan 8.230 nan 0.000 0.434 97 F N 0.372 120.333 119.950 0.020 0.000 2.307 97 F HA -0.158 4.373 4.527 0.006 0.000 0.301 97 F C 1.951 177.757 175.800 0.011 0.000 1.076 97 F CA 1.071 59.077 58.000 0.011 0.000 1.383 97 F CB -0.704 38.302 39.000 0.011 0.000 1.055 97 F HN 0.089 nan 8.300 nan 0.000 0.526 98 E N 0.461 120.282 120.200 -0.632 0.000 2.385 98 E HA 0.031 4.384 4.350 0.007 0.000 0.194 98 E C 2.108 178.599 176.600 -0.181 0.000 1.013 98 E CA 0.653 56.802 56.400 -0.418 0.000 0.866 98 E CB 0.195 29.563 29.700 -0.554 0.000 0.832 98 E HN 0.450 nan 8.360 nan 0.000 0.500 99 V N 1.818 121.648 119.914 -0.140 0.000 2.795 99 V HA 0.003 4.127 4.120 0.007 0.000 0.243 99 V C 1.349 177.439 176.094 -0.007 0.000 1.069 99 V CA 0.433 62.692 62.300 -0.068 0.000 1.089 99 V CB -0.213 31.567 31.823 -0.071 0.000 0.756 99 V HN 0.292 nan 8.190 nan 0.000 0.471 100 M N 1.876 121.469 119.600 -0.012 0.000 2.167 100 M HA 0.299 4.783 4.480 0.007 0.000 0.300 100 M C 0.023 176.331 176.300 0.014 0.000 1.171 100 M CA 0.315 55.591 55.300 -0.040 0.000 1.171 100 M CB 0.260 32.830 32.600 -0.050 0.000 1.396 100 M HN 0.405 nan 8.290 nan 0.000 0.466 101 H N -0.263 118.834 119.070 0.044 0.000 2.569 101 H HA 0.356 4.917 4.556 0.008 0.000 0.357 101 H C -0.246 175.110 175.328 0.046 0.000 1.153 101 H CA -0.397 55.676 56.048 0.041 0.000 1.193 101 H CB 0.953 30.737 29.762 0.036 0.000 1.602 101 H HN 0.874 nan 8.280 nan 0.000 0.523 102 T N -1.609 113.023 114.554 0.130 0.000 3.107 102 T HA 0.028 4.382 4.350 0.007 0.000 0.249 102 T C -0.315 174.448 174.700 0.105 0.000 1.096 102 T CA -0.412 61.735 62.100 0.077 0.000 1.012 102 T CB -0.797 68.109 68.868 0.064 0.000 0.977 102 T HN 0.499 nan 8.240 nan 0.000 0.527 103 D N 2.777 123.288 120.400 0.184 0.000 2.342 103 D HA 0.407 5.051 4.640 0.007 0.000 0.260 103 D C 0.071 176.479 176.300 0.180 0.000 1.278 103 D CA -0.202 53.891 54.000 0.154 0.000 0.910 103 D CB 1.025 41.901 40.800 0.125 0.000 1.079 103 D HN 0.438 nan 8.370 nan 0.000 0.496 104 V N -0.261 119.710 119.914 0.097 0.000 3.007 104 V HA 0.742 4.866 4.120 0.007 0.000 0.311 104 V C -0.264 175.857 176.094 0.045 0.000 1.120 104 V CA -0.814 61.530 62.300 0.072 0.000 0.980 104 V CB 2.306 34.151 31.823 0.037 0.000 1.033 104 V HN 0.348 nan 8.190 nan 0.000 0.429 105 T N 3.197 117.775 114.554 0.040 0.000 2.797 105 T HA 0.791 5.145 4.350 0.007 0.000 0.279 105 T C -0.083 174.607 174.700 -0.018 0.000 0.991 105 T CA -0.123 61.987 62.100 0.017 0.000 0.979 105 T CB 1.329 70.243 68.868 0.077 0.000 0.943 105 T HN 1.362 nan 8.240 nan 0.000 0.444 106 S N 1.524 117.192 115.700 -0.054 0.000 2.632 106 S HA 0.895 5.369 4.470 0.007 0.000 0.289 106 S C -1.063 173.483 174.600 -0.090 0.000 1.115 106 S CA -0.865 57.301 58.200 -0.056 0.000 0.889 106 S CB 1.998 65.174 63.200 -0.039 0.000 1.116 106 S HN 0.635 nan 8.310 nan 0.000 0.486 107 V N 0.226 120.096 119.914 -0.073 0.000 3.012 107 V HA 0.809 4.933 4.120 0.007 0.000 0.307 107 V C -0.192 175.869 176.094 -0.055 0.000 1.166 107 V CA -0.403 61.849 62.300 -0.079 0.000 0.974 107 V CB 1.731 33.505 31.823 -0.082 0.000 1.040 107 V HN 1.584 nan 8.190 nan 0.000 0.428 108 A N 7.143 129.932 122.820 -0.052 0.000 2.407 108 A HA 0.608 4.932 4.320 0.007 0.000 0.248 108 A C -1.511 176.051 177.584 -0.037 0.000 1.082 108 A CA -0.736 51.277 52.037 -0.041 0.000 0.785 108 A CB 0.246 19.224 19.000 -0.036 0.000 1.020 108 A HN 0.776 nan 8.150 nan 0.000 0.489 109 P HA -0.182 nan 4.420 nan 0.000 0.220 109 P C 0.972 178.254 177.300 -0.030 0.000 1.148 109 P CA 1.198 64.276 63.100 -0.036 0.000 0.803 109 P CB 0.114 31.790 31.700 -0.040 0.000 0.782 110 Q N -0.158 119.626 119.800 -0.027 0.000 2.444 110 Q HA 0.137 4.481 4.340 0.007 0.000 0.206 110 Q C 0.652 176.641 176.000 -0.018 0.000 0.948 110 Q CA 0.125 55.915 55.803 -0.021 0.000 0.946 110 Q CB -0.656 28.071 28.738 -0.019 0.000 1.027 110 Q HN 0.043 nan 8.270 nan 0.000 0.513 111 A N 0.995 123.802 122.820 -0.021 0.000 2.332 111 A HA 0.566 4.890 4.320 0.007 0.000 0.258 111 A C 0.563 178.141 177.584 -0.009 0.000 1.087 111 A CA 0.128 52.154 52.037 -0.018 0.000 0.802 111 A CB 0.151 19.133 19.000 -0.029 0.000 1.042 111 A HN 0.387 nan 8.150 nan 0.000 0.489 112 G N -0.271 108.528 108.800 -0.001 0.000 2.398 112 G HA2 0.343 4.307 3.960 0.007 0.000 0.246 112 G HA3 0.343 4.307 3.960 0.007 0.000 0.246 112 G C 0.676 175.590 174.900 0.023 0.000 1.289 112 G CA -0.029 45.077 45.100 0.011 0.000 0.869 112 G HN 0.936 nan 8.290 nan 0.000 0.543 113 L N 2.198 123.437 121.223 0.027 0.000 2.056 113 L HA 0.018 4.362 4.340 0.007 0.000 0.207 113 L C 2.671 179.591 176.870 0.083 0.000 1.078 113 L CA 2.010 56.878 54.840 0.047 0.000 0.749 113 L CB -0.368 41.709 42.059 0.030 0.000 0.901 113 L HN 0.691 nan 8.230 nan 0.000 0.433 114 K N -0.349 120.093 120.400 0.069 0.000 2.032 114 K HA -0.290 4.034 4.320 0.007 0.000 0.209 114 K C 2.152 178.804 176.600 0.086 0.000 1.048 114 K CA 2.043 58.378 56.287 0.079 0.000 0.927 114 K CB -0.220 32.313 32.500 0.056 0.000 0.712 114 K HN 0.543 nan 8.250 nan 0.000 0.441 115 E N -0.129 120.114 120.200 0.072 0.000 2.085 115 E HA -0.171 4.183 4.350 0.007 0.000 0.194 115 E C 1.881 178.553 176.600 0.120 0.000 0.994 115 E CA 1.463 57.912 56.400 0.082 0.000 0.801 115 E CB 0.031 29.761 29.700 0.051 0.000 0.743 115 E HN 0.209 nan 8.360 nan 0.000 0.453 116 S N -0.185 115.579 115.700 0.106 0.000 2.368 116 S HA -0.104 4.370 4.470 0.007 0.000 0.224 116 S C 1.919 176.646 174.600 0.211 0.000 1.029 116 S CA 0.882 59.163 58.200 0.136 0.000 0.988 116 S CB -0.156 63.100 63.200 0.093 0.000 0.838 116 S HN 0.476 nan 8.310 nan 0.000 0.462 117 A N 1.420 124.366 122.820 0.210 0.000 1.902 117 A HA -0.049 4.275 4.320 0.007 0.000 0.217 117 A C 2.033 179.664 177.584 0.079 0.000 1.181 117 A CA 1.200 53.351 52.037 0.191 0.000 0.623 117 A CB -0.731 18.408 19.000 0.233 0.000 0.818 117 A HN 0.491 nan 8.150 nan 0.000 0.443 118 I N -2.125 118.502 120.570 0.094 0.000 2.163 118 I HA -0.305 3.869 4.170 0.007 0.000 0.243 118 I C 2.461 178.632 176.117 0.091 0.000 1.085 118 I CA 1.938 63.275 61.300 0.062 0.000 1.347 118 I CB -0.419 37.621 38.000 0.067 0.000 1.044 118 I HN 0.524 nan 8.210 nan 0.000 0.408 119 Y N 1.097 121.431 120.300 0.058 0.000 2.165 119 Y HA -0.290 4.263 4.550 0.006 0.000 0.286 119 Y C 2.600 178.582 175.900 0.137 0.000 1.155 119 Y CA 1.802 59.983 58.100 0.134 0.000 1.164 119 Y CB -0.152 38.386 38.460 0.129 0.000 0.978 119 Y HN 0.044 nan 8.280 nan 0.000 0.513 120 M N -0.366 119.375 119.600 0.234 0.000 2.117 120 M HA -0.283 4.201 4.480 0.007 0.000 0.262 120 M C 2.405 178.688 176.300 -0.027 0.000 1.065 120 M CA 2.050 57.418 55.300 0.114 0.000 1.114 120 M CB -0.458 32.205 32.600 0.104 0.000 1.361 120 M HN 0.370 nan 8.290 nan 0.000 0.408 121 Q N 0.993 120.745 119.800 -0.079 0.000 2.020 121 Q HA -0.247 4.097 4.340 0.007 0.000 0.202 121 Q C 2.056 177.965 176.000 -0.152 0.000 0.982 121 Q CA 1.836 57.563 55.803 -0.126 0.000 0.838 121 Q CB -0.091 28.571 28.738 -0.126 0.000 0.899 121 Q HN 0.398 nan 8.270 nan 0.000 0.423 122 K N -0.819 119.456 120.400 -0.209 0.000 2.063 122 K HA -0.180 4.144 4.320 0.007 0.000 0.208 122 K C 1.350 177.651 176.600 -0.499 0.000 1.048 122 K CA 1.521 57.584 56.287 -0.374 0.000 0.928 122 K CB -0.029 32.173 32.500 -0.496 0.000 0.713 122 K HN 0.421 nan 8.250 nan 0.000 0.442 123 H N 0.405 119.321 119.070 -0.257 0.000 2.549 123 H HA 0.153 4.708 4.556 -0.001 0.000 0.279 123 H C -0.328 174.920 175.328 -0.133 0.000 1.018 123 H CA 0.168 56.071 56.048 -0.241 0.000 1.175 123 H CB 0.461 29.973 29.762 -0.415 0.000 1.485 123 H HN 0.155 nan 8.280 nan 0.000 0.543 124 K N 1.027 121.401 120.400 -0.044 0.000 3.278 124 K HA -0.165 4.159 4.320 0.007 0.000 0.270 124 K C -0.470 176.143 176.600 0.021 0.000 0.955 124 K CA 0.340 56.615 56.287 -0.021 0.000 0.723 124 K CB -1.555 30.931 32.500 -0.024 0.000 1.382 124 K HN 0.359 nan 8.250 nan 0.000 0.461 125 I N 0.326 120.919 120.570 0.039 0.000 2.315 125 I HA 0.100 4.274 4.170 0.007 0.000 0.291 125 I C 1.551 177.699 176.117 0.052 0.000 1.006 125 I CA 0.076 61.414 61.300 0.063 0.000 1.265 125 I CB 1.494 39.564 38.000 0.116 0.000 1.387 125 I HN 0.395 nan 8.210 nan 0.000 0.475 126 G N 4.786 113.605 108.800 0.033 0.000 3.088 126 G HA2 0.033 3.997 3.960 0.007 0.000 0.217 126 G HA3 0.033 3.997 3.960 0.007 0.000 0.217 126 G C 0.099 174.925 174.900 -0.123 0.000 1.159 126 G CA 0.120 45.247 45.100 0.045 0.000 0.760 126 G HN 0.584 nan 8.290 nan 0.000 0.550 127 C N 0.678 119.843 119.300 -0.225 0.000 2.522 127 C HA 0.663 5.127 4.460 0.007 0.000 0.344 127 C C -1.310 173.633 174.990 -0.079 0.000 1.104 127 C CA -1.141 57.713 59.018 -0.273 0.000 1.317 127 C CB 0.453 27.817 27.740 -0.627 0.000 1.896 127 C HN 0.156 nan 8.230 nan 0.000 0.443 128 L N 9.229 130.445 121.223 -0.011 0.000 2.384 128 L HA 0.591 4.935 4.340 0.007 0.000 0.261 128 L C -2.412 174.457 176.870 -0.002 0.000 1.024 128 L CA -1.881 52.970 54.840 0.018 0.000 0.899 128 L CB 0.905 43.003 42.059 0.066 0.000 1.243 128 L HN 0.438 nan 8.230 nan 0.000 0.449 129 P HA 0.070 nan 4.420 nan 0.000 0.265 129 P C -0.935 176.351 177.300 -0.023 0.000 1.193 129 P CA 0.127 63.217 63.100 -0.016 0.000 0.765 129 P CB 0.729 32.421 31.700 -0.014 0.000 0.823 130 V N 4.755 124.652 119.914 -0.029 0.000 2.370 130 V HA 0.344 4.468 4.120 0.007 0.000 0.283 130 V C 0.213 176.285 176.094 -0.036 0.000 1.023 130 V CA -0.428 61.850 62.300 -0.036 0.000 0.857 130 V CB 1.769 33.567 31.823 -0.042 0.000 0.985 130 V HN 0.225 nan 8.190 nan 0.000 0.443 131 V N 3.670 123.563 119.914 -0.035 0.000 2.656 131 V HA 0.905 5.029 4.120 0.007 0.000 0.307 131 V C -0.027 176.048 176.094 -0.031 0.000 1.051 131 V CA -0.460 61.822 62.300 -0.030 0.000 0.893 131 V CB 1.955 33.762 31.823 -0.027 0.000 0.999 131 V HN 1.012 nan 8.190 nan 0.000 0.426 132 A N 3.784 126.587 122.820 -0.027 0.000 2.381 132 A HA 0.748 5.072 4.320 0.007 0.000 0.299 132 A C 0.013 177.585 177.584 -0.020 0.000 1.049 132 A CA -0.718 51.303 52.037 -0.025 0.000 0.715 132 A CB 0.945 19.928 19.000 -0.027 0.000 1.222 132 A HN 0.885 nan 8.150 nan 0.000 0.428 133 K N 2.502 122.891 120.400 -0.018 0.000 3.148 133 K HA -0.189 4.135 4.320 0.007 0.000 0.267 133 K C -0.405 176.188 176.600 -0.013 0.000 0.996 133 K CA 0.802 57.080 56.287 -0.014 0.000 0.737 133 K CB -1.264 31.229 32.500 -0.013 0.000 1.308 133 K HN 0.865 nan 8.250 nan 0.000 0.470 134 D N -2.334 118.058 120.400 -0.014 0.000 3.077 134 D HA -0.177 4.467 4.640 0.007 0.000 0.217 134 D C -0.187 176.106 176.300 -0.011 0.000 1.162 134 D CA 1.508 55.500 54.000 -0.012 0.000 0.943 134 D CB -0.730 40.064 40.800 -0.010 0.000 1.122 134 D HN 0.225 nan 8.370 nan 0.000 0.413 135 V N 1.159 121.065 119.914 -0.012 0.000 2.483 135 V HA 0.315 4.439 4.120 0.007 0.000 0.295 135 V C 0.478 176.562 176.094 -0.016 0.000 1.035 135 V CA -0.926 61.368 62.300 -0.011 0.000 0.896 135 V CB 1.906 33.723 31.823 -0.010 0.000 0.986 135 V HN 0.072 nan 8.190 nan 0.000 0.447 136 L N 6.484 127.699 121.223 -0.013 0.000 2.530 136 L HA 0.172 4.516 4.340 0.007 0.000 0.273 136 L C 0.894 177.746 176.870 -0.030 0.000 1.141 136 L CA 0.728 55.557 54.840 -0.018 0.000 0.905 136 L CB 1.009 43.063 42.059 -0.008 0.000 1.202 136 L HN 0.630 nan 8.230 nan 0.000 0.473 137 V N 2.311 122.198 119.914 -0.044 0.000 3.643 137 V HA 0.771 4.895 4.120 0.007 0.000 0.280 137 V C 0.712 176.746 176.094 -0.099 0.000 1.351 137 V CA 0.582 62.840 62.300 -0.070 0.000 1.073 137 V CB -0.427 31.357 31.823 -0.064 0.000 0.863 137 V HN 0.888 nan 8.190 nan 0.000 0.436 138 G N -0.574 108.181 108.800 -0.075 0.000 2.349 138 G HA2 0.607 4.571 3.960 0.007 0.000 0.294 138 G HA3 0.607 4.571 3.960 0.007 0.000 0.294 138 G C -2.055 172.817 174.900 -0.048 0.000 1.380 138 G CA -0.103 44.950 45.100 -0.078 0.000 0.811 138 G HN 0.363 nan 8.290 nan 0.000 0.519 139 I N -0.723 119.822 120.570 -0.041 0.000 2.841 139 I HA 0.670 4.844 4.170 0.007 0.000 0.298 139 I C -1.444 174.656 176.117 -0.028 0.000 1.304 139 I CA -1.169 60.117 61.300 -0.023 0.000 1.019 139 I CB 2.271 40.270 38.000 -0.002 0.000 1.282 139 I HN 0.483 nan 8.210 nan 0.000 0.432 140 I N 5.199 125.760 120.570 -0.015 0.000 2.436 140 I HA 0.463 4.637 4.170 0.007 0.000 0.289 140 I C -0.356 175.786 176.117 0.043 0.000 1.010 140 I CA -0.295 60.993 61.300 -0.021 0.000 1.098 140 I CB 2.165 40.142 38.000 -0.039 0.000 1.266 140 I HN 0.601 nan 8.210 nan 0.000 0.434 141 T N -0.496 114.095 114.554 0.061 0.000 2.888 141 T HA 0.325 4.679 4.350 0.007 0.000 0.288 141 T C 0.519 175.362 174.700 0.239 0.000 1.063 141 T CA -0.686 61.488 62.100 0.123 0.000 1.010 141 T CB 1.979 70.919 68.868 0.119 0.000 1.214 141 T HN 0.384 nan 8.240 nan 0.000 0.533 142 D N 1.017 121.566 120.400 0.249 0.000 2.149 142 D HA -0.159 4.485 4.640 0.007 0.000 0.194 142 D C 2.356 178.821 176.300 0.274 0.000 1.001 142 D CA 2.266 56.433 54.000 0.279 0.000 0.849 142 D CB -0.460 40.458 40.800 0.197 0.000 0.939 142 D HN 0.713 nan 8.370 nan 0.000 0.449 143 S N 0.039 115.853 115.700 0.191 0.000 2.447 143 S HA -0.131 4.343 4.470 0.007 0.000 0.233 143 S C 1.384 176.050 174.600 0.110 0.000 1.006 143 S CA 0.873 59.155 58.200 0.136 0.000 0.957 143 S CB -0.039 63.223 63.200 0.104 0.000 0.773 143 S HN 0.067 nan 8.310 nan 0.000 0.507 144 D N 0.671 121.121 120.400 0.084 0.000 2.269 144 D HA 0.070 4.714 4.640 0.007 0.000 0.208 144 D C 1.133 177.367 176.300 -0.109 0.000 0.963 144 D CA 0.595 54.567 54.000 -0.046 0.000 0.864 144 D CB -0.383 40.323 40.800 -0.156 0.000 0.936 144 D HN 0.478 nan 8.370 nan 0.000 0.505 145 F N 0.395 120.363 119.950 0.031 0.000 2.325 145 F HA -0.098 4.434 4.527 0.008 0.000 0.299 145 F C 2.341 178.155 175.800 0.022 0.000 1.090 145 F CA 0.230 58.245 58.000 0.026 0.000 1.392 145 F CB -0.342 38.674 39.000 0.027 0.000 1.053 145 F HN -0.171 nan 8.300 nan 0.000 0.521 146 V N -0.262 119.751 119.914 0.166 0.000 2.252 146 V HA -0.342 3.782 4.120 0.007 0.000 0.249 146 V C 2.172 178.298 176.094 0.054 0.000 1.056 146 V CA 2.906 65.264 62.300 0.097 0.000 1.022 146 V CB -0.567 31.300 31.823 0.072 0.000 0.641 146 V HN 0.402 nan 8.190 nan 0.000 0.445 147 T N 0.333 114.898 114.554 0.020 0.000 2.821 147 T HA -0.051 4.303 4.350 0.007 0.000 0.267 147 T C 1.759 176.443 174.700 -0.027 0.000 1.046 147 T CA 1.879 63.975 62.100 -0.007 0.000 1.139 147 T CB -0.287 68.567 68.868 -0.023 0.000 0.871 147 T HN 0.477 nan 8.240 nan 0.000 0.454 148 I N 1.364 121.890 120.570 -0.074 0.000 2.226 148 I HA -0.197 3.977 4.170 0.007 0.000 0.245 148 I C 2.895 179.014 176.117 0.004 0.000 1.100 148 I CA 1.157 62.399 61.300 -0.095 0.000 1.374 148 I CB -0.436 37.392 38.000 -0.286 0.000 1.057 148 I HN 0.195 nan 8.210 nan 0.000 0.413 149 A N 0.971 123.829 122.820 0.064 0.000 1.902 149 A HA -0.170 4.154 4.320 0.007 0.000 0.217 149 A C 2.293 179.904 177.584 0.045 0.000 1.181 149 A CA 1.445 53.531 52.037 0.081 0.000 0.623 149 A CB -0.812 18.251 19.000 0.105 0.000 0.818 149 A HN 0.366 nan 8.150 nan 0.000 0.443 150 I N 0.199 120.789 120.570 0.034 0.000 2.163 150 I HA -0.306 3.868 4.170 0.007 0.000 0.243 150 I C 2.136 178.262 176.117 0.014 0.000 1.085 150 I CA 1.444 62.757 61.300 0.022 0.000 1.347 150 I CB -0.492 37.518 38.000 0.018 0.000 1.044 150 I HN 0.307 nan 8.210 nan 0.000 0.408 151 N N 0.794 119.498 118.700 0.006 0.000 2.166 151 N HA -0.121 4.623 4.740 0.007 0.000 0.186 151 N C 1.921 177.435 175.510 0.006 0.000 1.019 151 N CA 1.258 54.308 53.050 0.000 0.000 0.856 151 N CB -0.404 38.075 38.487 -0.013 0.000 0.993 151 N HN 0.332 nan 8.380 nan 0.000 0.426 152 L N 0.394 121.625 121.223 0.013 0.000 2.093 152 L HA -0.063 4.281 4.340 0.007 0.000 0.208 152 L C 2.170 179.052 176.870 0.020 0.000 1.085 152 L CA 0.617 55.469 54.840 0.020 0.000 0.755 152 L CB -0.394 41.685 42.059 0.034 0.000 0.904 152 L HN 0.106 nan 8.230 nan 0.000 0.435 153 L N -0.419 120.817 121.223 0.022 0.000 2.042 153 L HA -0.231 4.113 4.340 0.007 0.000 0.210 153 L C 2.516 179.394 176.870 0.014 0.000 1.076 153 L CA 1.419 56.271 54.840 0.019 0.000 0.749 153 L CB -0.418 41.654 42.059 0.021 0.000 0.893 153 L HN 0.281 nan 8.230 nan 0.000 0.432 154 E N -0.158 120.049 120.200 0.012 0.000 2.107 154 E HA -0.178 4.176 4.350 0.007 0.000 0.191 154 E C 2.358 178.963 176.600 0.008 0.000 0.982 154 E CA 0.829 57.234 56.400 0.009 0.000 0.809 154 E CB -0.061 29.644 29.700 0.007 0.000 0.756 154 E HN 0.430 nan 8.360 nan 0.000 0.459 155 L N 0.749 121.977 121.223 0.008 0.000 2.017 155 L HA -0.250 4.094 4.340 0.007 0.000 0.208 155 L C 2.728 179.603 176.870 0.008 0.000 1.073 155 L CA 1.167 56.011 54.840 0.007 0.000 0.745 155 L CB -0.274 41.789 42.059 0.007 0.000 0.894 155 L HN 0.139 nan 8.230 nan 0.000 0.432 156 Q N 0.608 120.414 119.800 0.011 0.000 2.050 156 Q HA -0.239 4.105 4.340 0.007 0.000 0.202 156 Q C 1.955 177.961 176.000 0.009 0.000 0.980 156 Q CA 1.794 57.604 55.803 0.011 0.000 0.840 156 Q CB -0.108 28.638 28.738 0.013 0.000 0.898 156 Q HN 0.424 nan 8.270 nan 0.000 0.424 157 E N -0.148 120.058 120.200 0.009 0.000 2.160 157 E HA -0.208 4.146 4.350 0.007 0.000 0.195 157 E C 1.429 178.033 176.600 0.006 0.000 0.991 157 E CA 1.345 57.750 56.400 0.008 0.000 0.810 157 E CB -0.011 29.694 29.700 0.008 0.000 0.742 157 E HN 0.520 nan 8.360 nan 0.000 0.466 158 E N 0.487 120.690 120.200 0.006 0.000 2.474 158 E HA 0.008 4.362 4.350 0.007 0.000 0.195 158 E C -0.019 176.584 176.600 0.005 0.000 1.039 158 E CA -0.131 56.272 56.400 0.005 0.000 0.881 158 E CB 0.528 30.231 29.700 0.004 0.000 0.970 158 E HN 0.067 nan 8.360 nan 0.000 0.486 159 S N 1.250 116.953 115.700 0.005 0.000 2.533 159 S HA 0.134 4.608 4.470 0.007 0.000 0.282 159 S C -0.048 174.555 174.600 0.005 0.000 1.304 159 S CA -0.410 57.793 58.200 0.005 0.000 1.063 159 S CB 0.921 64.124 63.200 0.006 0.000 0.881 159 S HN 0.035 nan 8.310 nan 0.000 0.493 160 E N 2.280 122.482 120.200 0.004 0.000 2.195 160 E HA 0.550 4.904 4.350 0.007 0.000 0.271 160 E C -1.981 174.621 176.600 0.004 0.000 0.923 160 E CA -1.781 54.621 56.400 0.004 0.000 0.790 160 E CB 0.669 30.371 29.700 0.003 0.000 1.155 160 E HN 0.598 nan 8.360 nan 0.000 0.402 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.102 63.100 0.003 0.000 0.800 161 P CB 0.000 31.702 31.700 0.003 0.000 0.726