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 2zkr_1_p DATA FIRST_RESID 9 DATA SEQUENCE RLASSVLRCG KKKVWLDPNE TNEIANANSR QQIRKLIKDG LIIRKPVTVX DATA SEQUENCE SRARCRKNTL ARRKGRHMGX XXXXXTANAR MPEKVTWMRR MRILRRLLRR DATA SEQUENCE YRESKKIDRH MYHSLYLKVK GNXXXXXXXX XXXXXXXXXD KARKKLLADQ DATA SEQUENCE AEARRSKTKE ARKRREERLQ AKKEEIIKTL SKE 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.301 176.300 0.002 0.000 0.893 9 R CA 0.000 56.100 56.100 0.000 0.000 0.921 9 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 10 L N 1.834 123.057 121.223 0.000 0.000 2.093 10 L HA 0.253 4.593 4.340 -0.000 0.000 0.208 10 L C 2.568 179.441 176.870 0.006 0.000 1.085 10 L CA 2.290 57.132 54.840 0.002 0.000 0.755 10 L CB -0.592 41.468 42.059 0.001 0.000 0.904 10 L HN 0.529 nan 8.230 nan 0.000 0.435 11 A N -1.209 121.614 122.820 0.006 0.000 1.902 11 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 11 A C 2.514 180.108 177.584 0.018 0.000 1.181 11 A CA 2.043 54.088 52.037 0.013 0.000 0.623 11 A CB -0.769 18.239 19.000 0.013 0.000 0.818 11 A HN 0.405 nan 8.150 nan 0.000 0.443 12 S N -0.424 115.286 115.700 0.015 0.000 2.382 12 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 12 S C 2.315 176.924 174.600 0.015 0.000 1.027 12 S CA 1.486 59.696 58.200 0.018 0.000 0.991 12 S CB -0.371 62.837 63.200 0.014 0.000 0.823 12 S HN 0.700 nan 8.310 nan 0.000 0.469 13 S N 0.650 116.356 115.700 0.011 0.000 2.345 13 S HA -0.062 4.408 4.470 -0.000 0.000 0.220 13 S C 1.988 176.595 174.600 0.011 0.000 1.031 13 S CA 1.302 59.508 58.200 0.010 0.000 0.996 13 S CB -0.567 62.637 63.200 0.007 0.000 0.882 13 S HN 0.312 nan 8.310 nan 0.000 0.445 14 V N 1.811 121.732 119.914 0.012 0.000 2.343 14 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 14 V C 2.164 178.268 176.094 0.016 0.000 1.051 14 V CA 1.985 64.293 62.300 0.013 0.000 1.036 14 V CB -0.475 31.356 31.823 0.013 0.000 0.654 14 V HN 0.603 nan 8.190 nan 0.000 0.451 15 L N -0.657 120.578 121.223 0.020 0.000 2.291 15 L HA 0.070 4.410 4.340 -0.000 0.000 0.214 15 L C 1.428 178.310 176.870 0.019 0.000 1.120 15 L CA 0.860 55.714 54.840 0.023 0.000 0.799 15 L CB -0.379 41.700 42.059 0.033 0.000 0.925 15 L HN 0.349 nan 8.230 nan 0.000 0.446 16 R N -0.848 119.662 120.500 0.016 0.000 3.261 16 R HA -0.161 4.179 4.340 -0.000 0.000 0.257 16 R C -0.857 175.452 176.300 0.015 0.000 1.014 16 R CA 0.226 56.334 56.100 0.013 0.000 0.681 16 R CB -2.199 28.108 30.300 0.011 0.000 1.155 16 R HN 0.361 nan 8.270 nan 0.000 0.424 17 C N -1.969 117.341 119.300 0.018 0.000 3.259 17 C HA 0.723 5.183 4.460 -0.000 0.000 0.328 17 C C 1.312 176.313 174.990 0.019 0.000 1.425 17 C CA -0.405 58.624 59.018 0.019 0.000 1.465 17 C CB 1.553 29.309 27.740 0.026 0.000 1.890 17 C HN 0.625 nan 8.230 nan 0.000 0.450 18 G N 0.545 109.356 108.800 0.019 0.000 2.539 18 G HA2 0.343 4.303 3.960 -0.000 0.000 0.258 18 G HA3 0.343 4.303 3.960 -0.000 0.000 0.258 18 G C 0.476 175.390 174.900 0.022 0.000 1.202 18 G CA -0.207 44.904 45.100 0.018 0.000 0.851 18 G HN 0.864 nan 8.290 nan 0.000 0.556 19 K N 0.231 120.642 120.400 0.018 0.000 2.097 19 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 19 K C 2.420 179.035 176.600 0.025 0.000 1.049 19 K CA 1.044 57.342 56.287 0.018 0.000 0.933 19 K CB 0.012 32.519 32.500 0.011 0.000 0.717 19 K HN 0.240 nan 8.250 nan 0.000 0.442 20 K N 1.183 121.598 120.400 0.025 0.000 2.147 20 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 20 K C 1.850 178.478 176.600 0.045 0.000 1.049 20 K CA 1.407 57.712 56.287 0.030 0.000 0.936 20 K CB -0.091 32.424 32.500 0.025 0.000 0.722 20 K HN 0.030 nan 8.250 nan 0.000 0.446 21 K N 0.866 121.293 120.400 0.045 0.000 2.148 21 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 21 K C 0.984 177.637 176.600 0.087 0.000 1.050 21 K CA 0.320 56.640 56.287 0.056 0.000 0.942 21 K CB -0.508 32.017 32.500 0.042 0.000 0.724 21 K HN 0.151 nan 8.250 nan 0.000 0.446 22 V N -1.132 118.830 119.914 0.081 0.000 2.740 22 V HA 0.182 4.302 4.120 -0.000 0.000 0.303 22 V C -0.485 175.709 176.094 0.166 0.000 1.054 22 V CA -0.861 61.505 62.300 0.109 0.000 1.106 22 V CB 0.517 32.379 31.823 0.065 0.000 0.957 22 V HN 0.322 nan 8.190 nan 0.000 0.486 23 W N 5.730 127.030 121.300 -0.000 0.000 2.532 23 W HA 0.746 5.406 4.660 -0.000 0.000 0.321 23 W C -1.708 174.811 176.519 -0.000 0.000 1.037 23 W CA -1.108 56.237 57.345 -0.000 0.000 1.220 23 W CB 1.607 31.067 29.460 -0.000 0.000 1.361 23 W HN 0.600 nan 8.180 nan 0.000 0.468 24 L N 5.996 126.810 121.223 -0.682 0.000 2.341 24 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 24 L C 0.093 176.199 176.870 -1.273 0.000 1.005 24 L CA -0.706 53.702 54.840 -0.720 0.000 0.818 24 L CB 1.241 43.082 42.059 -0.363 0.000 1.259 24 L HN 0.367 nan 8.230 nan 0.000 0.418 25 D N 4.306 123.996 120.400 -1.184 0.000 2.450 25 D HA 0.059 4.699 4.640 -0.000 0.000 0.247 25 D C -1.699 174.318 176.300 -0.472 0.000 1.162 25 D CA -1.251 52.190 54.000 -0.931 0.000 0.879 25 D CB 1.633 42.231 40.800 -0.336 0.000 1.163 25 D HN 0.265 nan 8.370 nan 0.000 0.472 26 P HA -0.089 nan 4.420 nan 0.000 0.218 26 P C 0.986 178.218 177.300 -0.113 0.000 1.149 26 P CA 0.900 63.890 63.100 -0.183 0.000 0.817 26 P CB 0.239 31.878 31.700 -0.102 0.000 0.785 27 N N -0.397 118.255 118.700 -0.079 0.000 2.270 27 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 27 N C 1.425 176.902 175.510 -0.055 0.000 1.016 27 N CA 0.942 53.965 53.050 -0.045 0.000 0.870 27 N CB -0.318 38.162 38.487 -0.012 0.000 0.979 27 N HN -0.093 nan 8.380 nan 0.000 0.431 28 E N -0.329 119.821 120.200 -0.083 0.000 2.478 28 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 28 E C 1.756 178.309 176.600 -0.078 0.000 1.046 28 E CA 0.956 57.311 56.400 -0.076 0.000 0.870 28 E CB -0.724 28.919 29.700 -0.095 0.000 0.818 28 E HN 0.655 nan 8.360 nan 0.000 0.527 29 T N 0.310 114.812 114.554 -0.087 0.000 2.685 29 T HA -0.331 4.019 4.350 -0.000 0.000 0.268 29 T C 1.654 176.322 174.700 -0.054 0.000 1.034 29 T CA 1.874 63.927 62.100 -0.078 0.000 1.149 29 T CB -0.820 68.005 68.868 -0.070 0.000 0.860 29 T HN 0.490 nan 8.240 nan 0.000 0.449 30 N N 1.419 120.094 118.700 -0.042 0.000 2.120 30 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 30 N C 2.023 177.516 175.510 -0.028 0.000 1.024 30 N CA 1.241 54.273 53.050 -0.031 0.000 0.852 30 N CB -0.396 38.077 38.487 -0.023 0.000 1.003 30 N HN 0.484 nan 8.380 nan 0.000 0.424 31 E N 1.116 121.298 120.200 -0.030 0.000 2.077 31 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 31 E C 1.857 178.441 176.600 -0.027 0.000 0.989 31 E CA 0.903 57.289 56.400 -0.024 0.000 0.800 31 E CB -0.303 29.384 29.700 -0.021 0.000 0.746 31 E HN 0.565 nan 8.360 nan 0.000 0.452 32 I N -0.217 120.330 120.570 -0.039 0.000 2.361 32 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 32 I C 2.036 178.133 176.117 -0.034 0.000 1.133 32 I CA 1.170 62.445 61.300 -0.041 0.000 1.413 32 I CB -0.187 37.776 38.000 -0.063 0.000 1.073 32 I HN 0.261 nan 8.210 nan 0.000 0.424 33 A N 0.808 123.607 122.820 -0.034 0.000 1.940 33 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 33 A C 1.985 179.556 177.584 -0.021 0.000 1.176 33 A CA 1.983 54.003 52.037 -0.028 0.000 0.631 33 A CB -0.756 18.228 19.000 -0.027 0.000 0.814 33 A HN 0.520 nan 8.150 nan 0.000 0.446 34 N N 0.673 119.362 118.700 -0.019 0.000 2.188 34 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 34 N C 0.993 176.496 175.510 -0.012 0.000 1.018 34 N CA 1.002 54.044 53.050 -0.014 0.000 0.858 34 N CB -0.699 37.781 38.487 -0.012 0.000 0.989 34 N HN 0.428 nan 8.380 nan 0.000 0.426 35 A N 1.924 124.736 122.820 -0.014 0.000 2.524 35 A HA -0.065 4.255 4.320 -0.000 0.000 0.271 35 A C 1.350 178.928 177.584 -0.010 0.000 1.097 35 A CA -0.006 52.024 52.037 -0.011 0.000 0.791 35 A CB -0.412 18.581 19.000 -0.012 0.000 1.028 35 A HN 0.296 nan 8.150 nan 0.000 0.518 36 N N 1.426 120.122 118.700 -0.007 0.000 2.305 36 N HA -0.064 4.676 4.740 -0.000 0.000 0.179 36 N C 0.841 176.348 175.510 -0.005 0.000 1.019 36 N CA 1.306 54.353 53.050 -0.006 0.000 0.869 36 N CB 0.194 38.678 38.487 -0.005 0.000 1.000 36 N HN 0.780 nan 8.380 nan 0.000 0.431 37 S N -0.686 115.012 115.700 -0.003 0.000 2.751 37 S HA 0.362 4.832 4.470 -0.000 0.000 0.310 37 S C 1.108 175.708 174.600 -0.001 0.000 1.128 37 S CA -0.829 57.370 58.200 -0.002 0.000 0.931 37 S CB 1.824 65.023 63.200 -0.001 0.000 1.177 37 S HN 0.336 nan 8.310 nan 0.000 0.530 38 R N 0.214 120.714 120.500 0.001 0.000 2.096 38 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 38 R C 1.648 177.950 176.300 0.003 0.000 1.127 38 R CA 1.129 57.231 56.100 0.002 0.000 0.968 38 R CB -0.679 29.623 30.300 0.003 0.000 0.861 38 R HN 0.578 nan 8.270 nan 0.000 0.440 39 Q N 1.339 121.140 119.800 0.003 0.000 2.084 39 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 39 Q C 2.123 178.125 176.000 0.004 0.000 0.978 39 Q CA 1.794 57.599 55.803 0.004 0.000 0.844 39 Q CB -0.161 28.579 28.738 0.003 0.000 0.898 39 Q HN 0.632 nan 8.270 nan 0.000 0.426 40 Q N 0.031 119.832 119.800 0.002 0.000 2.124 40 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 40 Q C 2.167 178.168 176.000 0.002 0.000 0.977 40 Q CA 0.864 56.668 55.803 0.001 0.000 0.850 40 Q CB -0.046 28.691 28.738 -0.002 0.000 0.901 40 Q HN 0.384 nan 8.270 nan 0.000 0.429 41 I N 0.273 120.845 120.570 0.002 0.000 2.252 41 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 41 I C 2.281 178.405 176.117 0.011 0.000 1.102 41 I CA 1.057 62.360 61.300 0.005 0.000 1.385 41 I CB -0.214 37.789 38.000 0.004 0.000 1.064 41 I HN 0.143 nan 8.210 nan 0.000 0.414 42 R N 0.834 121.341 120.500 0.011 0.000 2.096 42 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 42 R C 2.305 178.614 176.300 0.015 0.000 1.127 42 R CA 1.338 57.446 56.100 0.014 0.000 0.968 42 R CB -0.345 29.962 30.300 0.011 0.000 0.861 42 R HN 0.325 nan 8.270 nan 0.000 0.440 43 K N 1.326 121.734 120.400 0.012 0.000 2.026 43 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 43 K C 2.037 178.647 176.600 0.017 0.000 1.048 43 K CA 1.234 57.528 56.287 0.012 0.000 0.929 43 K CB -0.080 32.425 32.500 0.008 0.000 0.713 43 K HN 0.115 nan 8.250 nan 0.000 0.439 44 L N 1.478 122.710 121.223 0.015 0.000 2.083 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 44 L C 2.503 179.394 176.870 0.035 0.000 1.083 44 L CA 1.184 56.035 54.840 0.019 0.000 0.752 44 L CB -0.670 41.394 42.059 0.008 0.000 0.899 44 L HN 0.394 nan 8.230 nan 0.000 0.433 45 I N -2.216 118.375 120.570 0.036 0.000 2.252 45 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 45 I C 2.402 178.548 176.117 0.048 0.000 1.102 45 I CA 1.362 62.692 61.300 0.051 0.000 1.385 45 I CB -0.345 37.682 38.000 0.044 0.000 1.064 45 I HN -0.004 nan 8.210 nan 0.000 0.414 46 K N 1.545 121.965 120.400 0.034 0.000 2.097 46 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 46 K C 1.755 178.376 176.600 0.034 0.000 1.049 46 K CA 1.666 57.971 56.287 0.030 0.000 0.933 46 K CB -0.535 31.978 32.500 0.021 0.000 0.717 46 K HN 0.402 nan 8.250 nan 0.000 0.442 47 D N -0.949 119.474 120.400 0.037 0.000 2.178 47 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 47 D C 1.223 177.560 176.300 0.061 0.000 0.980 47 D CA 1.634 55.659 54.000 0.041 0.000 0.842 47 D CB 0.080 40.902 40.800 0.036 0.000 0.948 47 D HN 0.411 nan 8.370 nan 0.000 0.472 48 G N -0.553 108.296 108.800 0.081 0.000 2.179 48 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 48 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 48 G C 1.007 176.033 174.900 0.211 0.000 0.990 48 G CA 0.381 45.554 45.100 0.122 0.000 0.646 48 G HN 0.231 nan 8.290 nan 0.000 0.517 49 L N 0.383 121.691 121.223 0.141 0.000 2.083 49 L HA 0.248 4.588 4.340 -0.000 0.000 0.209 49 L C 1.465 178.404 176.870 0.114 0.000 1.083 49 L CA 1.420 56.323 54.840 0.106 0.000 0.752 49 L CB -0.210 41.858 42.059 0.015 0.000 0.899 49 L HN 0.334 nan 8.230 nan 0.000 0.433 50 I N -0.364 120.289 120.570 0.138 0.000 2.433 50 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 50 I C -0.343 175.916 176.117 0.237 0.000 1.001 50 I CA -0.421 60.969 61.300 0.151 0.000 1.119 50 I CB 1.890 39.929 38.000 0.065 0.000 1.289 50 I HN -0.085 nan 8.210 nan 0.000 0.438 51 I N 5.249 126.032 120.570 0.355 0.000 3.074 51 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 51 I C -0.574 175.655 176.117 0.187 0.000 1.153 51 I CA -0.927 60.511 61.300 0.229 0.000 0.993 51 I CB 2.762 40.853 38.000 0.151 0.000 1.237 51 I HN 0.570 nan 8.210 nan 0.000 0.443 52 R N 4.349 124.905 120.500 0.093 0.000 2.265 52 R HA 0.356 4.696 4.340 -0.000 0.000 0.319 52 R C -1.003 175.320 176.300 0.039 0.000 1.006 52 R CA -0.559 55.583 56.100 0.069 0.000 0.880 52 R CB 1.313 31.637 30.300 0.040 0.000 1.077 52 R HN 0.480 nan 8.270 nan 0.000 0.454 53 K N 4.888 125.319 120.400 0.051 0.000 2.185 53 K HA 0.325 4.645 4.320 -0.000 0.000 0.271 53 K C -2.352 174.251 176.600 0.006 0.000 1.013 53 K CA -1.654 54.643 56.287 0.015 0.000 0.943 53 K CB 1.024 33.550 32.500 0.042 0.000 0.998 53 K HN 0.365 nan 8.250 nan 0.000 0.468 54 P HA 0.123 nan 4.420 nan 0.000 0.276 54 P C -1.155 176.144 177.300 -0.002 0.000 1.244 54 P CA -0.539 62.556 63.100 -0.009 0.000 0.801 54 P CB 0.920 32.608 31.700 -0.020 0.000 1.006 55 V N 1.556 121.470 119.914 0.000 0.000 2.435 55 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 55 V C 0.344 176.438 176.094 -0.000 0.000 1.030 55 V CA -0.098 62.203 62.300 0.003 0.000 0.881 55 V CB 1.525 33.351 31.823 0.006 0.000 0.983 55 V HN 0.524 nan 8.190 nan 0.000 0.445 56 T N 4.466 119.020 114.554 0.000 0.000 2.848 56 T HA 0.757 5.107 4.350 -0.000 0.000 0.285 56 T C -0.794 173.906 174.700 0.001 0.000 0.995 56 T CA -0.229 61.870 62.100 -0.001 0.000 0.970 56 T CB 1.354 70.220 68.868 -0.003 0.000 0.976 56 T HN 0.383 nan 8.240 nan 0.000 0.441 60 R N 1.271 121.766 120.500 -0.009 0.000 2.236 60 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 60 R C 2.155 178.447 176.300 -0.013 0.000 1.036 60 R CA 1.083 57.176 56.100 -0.010 0.000 1.001 60 R CB -0.866 29.429 30.300 -0.009 0.000 0.896 60 R HN 0.736 nan 8.270 nan 0.000 0.464 61 A N 1.296 124.109 122.820 -0.011 0.000 1.917 61 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 61 A C 2.276 179.850 177.584 -0.017 0.000 1.182 61 A CA 1.736 53.765 52.037 -0.012 0.000 0.633 61 A CB -0.465 18.529 19.000 -0.010 0.000 0.819 61 A HN 0.238 nan 8.150 nan 0.000 0.448 62 R N -0.927 119.563 120.500 -0.018 0.000 2.096 62 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 62 R C 2.340 178.621 176.300 -0.033 0.000 1.127 62 R CA 1.722 57.808 56.100 -0.023 0.000 0.968 62 R CB -0.797 29.490 30.300 -0.021 0.000 0.861 62 R HN 0.633 nan 8.270 nan 0.000 0.440 63 C N 0.488 119.771 119.300 -0.029 0.000 2.429 63 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 63 C C 2.575 177.543 174.990 -0.036 0.000 1.262 63 C CA 0.879 59.877 59.018 -0.033 0.000 1.733 63 C CB -0.807 26.918 27.740 -0.024 0.000 2.010 63 C HN 0.509 nan 8.230 nan 0.000 0.483 64 R N 0.396 120.880 120.500 -0.026 0.000 2.096 64 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 64 R C 2.391 178.674 176.300 -0.028 0.000 1.127 64 R CA 1.440 57.526 56.100 -0.022 0.000 0.968 64 R CB -0.248 30.043 30.300 -0.015 0.000 0.861 64 R HN 0.597 nan 8.270 nan 0.000 0.440 65 K N 0.263 120.643 120.400 -0.034 0.000 2.057 65 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 65 K C 1.824 178.383 176.600 -0.068 0.000 1.049 65 K CA 1.696 57.961 56.287 -0.038 0.000 0.931 65 K CB -0.202 32.276 32.500 -0.038 0.000 0.714 65 K HN 0.111 nan 8.250 nan 0.000 0.440 66 N N 0.046 118.687 118.700 -0.099 0.000 2.120 66 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 66 N C 1.763 177.213 175.510 -0.101 0.000 1.024 66 N CA 1.748 54.702 53.050 -0.161 0.000 0.852 66 N CB -0.127 38.276 38.487 -0.140 0.000 1.003 66 N HN -0.007 nan 8.380 nan 0.000 0.424 67 T N -0.286 114.236 114.554 -0.054 0.000 2.867 67 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 67 T C 1.727 176.421 174.700 -0.011 0.000 1.057 67 T CA 0.966 63.050 62.100 -0.027 0.000 1.136 67 T CB -0.252 68.605 68.868 -0.017 0.000 0.874 67 T HN 0.191 nan 8.240 nan 0.000 0.466 68 L N 0.617 121.834 121.223 -0.010 0.000 2.017 68 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 68 L C 3.157 180.044 176.870 0.029 0.000 1.073 68 L CA 1.458 56.303 54.840 0.008 0.000 0.745 68 L CB -0.840 41.223 42.059 0.007 0.000 0.894 68 L HN 0.274 nan 8.230 nan 0.000 0.432 69 A N 0.018 122.862 122.820 0.040 0.000 1.902 69 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 69 A C 2.383 180.052 177.584 0.141 0.000 1.181 69 A CA 1.271 53.388 52.037 0.133 0.000 0.623 69 A CB -0.361 18.790 19.000 0.252 0.000 0.818 69 A HN 0.265 nan 8.150 nan 0.000 0.443 70 R N 0.290 120.842 120.500 0.086 0.000 2.081 70 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 70 R C 2.258 178.588 176.300 0.050 0.000 1.131 70 R CA 1.712 57.857 56.100 0.075 0.000 0.960 70 R CB -0.899 29.424 30.300 0.038 0.000 0.856 70 R HN 0.856 nan 8.270 nan 0.000 0.436 71 R N 0.835 121.355 120.500 0.035 0.000 2.120 71 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 71 R C 2.070 178.387 176.300 0.028 0.000 1.123 71 R CA 1.541 57.656 56.100 0.025 0.000 0.975 71 R CB -0.389 29.921 30.300 0.017 0.000 0.866 71 R HN 0.091 nan 8.270 nan 0.000 0.446 72 K N 0.266 120.688 120.400 0.037 0.000 2.147 72 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 72 K C 0.822 177.440 176.600 0.031 0.000 1.049 72 K CA 1.606 57.913 56.287 0.034 0.000 0.936 72 K CB -0.051 32.475 32.500 0.043 0.000 0.722 72 K HN 0.552 nan 8.250 nan 0.000 0.446 73 G N 0.082 108.907 108.800 0.041 0.000 2.192 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.193 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.193 73 G C -0.296 174.621 174.900 0.029 0.000 0.999 73 G CA -0.309 44.808 45.100 0.030 0.000 0.659 73 G HN 0.113 nan 8.290 nan 0.000 0.503 74 R N -0.321 120.212 120.500 0.056 0.000 2.546 74 R HA 0.526 4.866 4.340 -0.000 0.000 0.266 74 R C 0.858 177.217 176.300 0.098 0.000 1.086 74 R CA -0.137 55.967 56.100 0.006 0.000 1.160 74 R CB -0.060 30.243 30.300 0.005 0.000 1.138 74 R HN 0.504 nan 8.270 nan 0.000 0.567 75 H N -0.433 118.638 119.070 0.002 0.000 2.791 75 H HA -0.120 4.436 4.556 -0.000 0.000 0.302 75 H C 1.123 176.452 175.328 0.002 0.000 1.198 75 H CA 0.706 56.755 56.048 0.002 0.000 1.145 75 H CB -1.042 28.721 29.762 0.002 0.000 1.385 75 H HN 0.415 nan 8.280 nan 0.000 0.409 76 M N -0.418 119.218 119.600 0.059 0.000 2.132 76 M HA 0.050 4.530 4.480 -0.000 0.000 0.263 76 M C 1.839 178.166 176.300 0.045 0.000 1.065 76 M CA 1.921 57.250 55.300 0.048 0.000 1.122 76 M CB -0.886 31.727 32.600 0.022 0.000 1.365 76 M HN 0.725 nan 8.290 nan 0.000 0.411 85 A N 1.776 124.600 122.820 0.006 0.000 1.877 85 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 85 A C 1.792 179.382 177.584 0.010 0.000 1.186 85 A CA 2.681 54.723 52.037 0.008 0.000 0.620 85 A CB -1.288 17.716 19.000 0.008 0.000 0.822 85 A HN 0.978 nan 8.150 nan 0.000 0.443 86 N N 0.676 119.381 118.700 0.008 0.000 2.223 86 N HA 0.023 4.763 4.740 -0.000 0.000 0.185 86 N C 1.493 177.010 175.510 0.011 0.000 1.016 86 N CA 1.831 54.887 53.050 0.010 0.000 0.863 86 N CB -0.596 37.895 38.487 0.007 0.000 0.983 86 N HN 0.363 nan 8.380 nan 0.000 0.429 87 A N 0.794 123.620 122.820 0.009 0.000 1.933 87 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 87 A C 2.301 179.892 177.584 0.011 0.000 1.175 87 A CA 1.242 53.284 52.037 0.009 0.000 0.628 87 A CB -0.754 18.250 19.000 0.007 0.000 0.814 87 A HN 0.352 nan 8.150 nan 0.000 0.444 88 R N -2.030 118.477 120.500 0.011 0.000 2.081 88 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 88 R C 1.684 177.993 176.300 0.014 0.000 1.131 88 R CA 2.025 58.132 56.100 0.012 0.000 0.960 88 R CB -0.118 30.189 30.300 0.012 0.000 0.856 88 R HN 0.659 nan 8.270 nan 0.000 0.436 89 M N -2.234 117.376 119.600 0.016 0.000 1.559 89 M HA 0.093 4.573 4.480 -0.000 0.000 0.187 89 M C -1.638 174.677 176.300 0.025 0.000 1.915 89 M CA -0.292 55.020 55.300 0.020 0.000 0.714 89 M CB 0.028 32.640 32.600 0.019 0.000 1.727 89 M HN -0.178 nan 8.290 nan 0.000 0.641 90 P HA -0.199 nan 4.420 nan 0.000 0.218 90 P C 0.680 178.009 177.300 0.048 0.000 1.154 90 P CA 1.822 64.943 63.100 0.035 0.000 0.872 90 P CB -0.307 31.412 31.700 0.032 0.000 0.790 91 E N 0.433 120.658 120.200 0.041 0.000 2.005 91 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 91 E C 2.187 178.837 176.600 0.083 0.000 1.010 91 E CA 1.524 57.953 56.400 0.049 0.000 0.825 91 E CB -0.323 29.389 29.700 0.020 0.000 0.769 91 E HN 0.346 nan 8.360 nan 0.000 0.456 92 K N 0.454 120.897 120.400 0.071 0.000 2.057 92 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 92 K C 2.387 179.078 176.600 0.152 0.000 1.050 92 K CA 1.380 57.732 56.287 0.108 0.000 0.935 92 K CB -0.249 32.294 32.500 0.072 0.000 0.715 92 K HN 0.126 nan 8.250 nan 0.000 0.439 93 V N -1.078 118.895 119.914 0.098 0.000 2.332 93 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 93 V C 2.237 178.380 176.094 0.083 0.000 1.055 93 V CA 2.373 64.720 62.300 0.078 0.000 1.038 93 V CB -1.185 30.668 31.823 0.051 0.000 0.651 93 V HN 0.298 nan 8.190 nan 0.000 0.450 94 T N -0.795 113.816 114.554 0.095 0.000 2.708 94 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 94 T C 1.539 176.306 174.700 0.111 0.000 1.037 94 T CA 1.988 64.138 62.100 0.085 0.000 1.146 94 T CB -0.474 68.447 68.868 0.087 0.000 0.865 94 T HN 0.817 nan 8.240 nan 0.000 0.435 95 W N 0.975 122.271 121.300 -0.006 0.000 2.358 95 W HA -0.127 4.533 4.660 -0.000 0.000 0.303 95 W C 1.962 178.477 176.519 -0.007 0.000 1.208 95 W CA 1.060 58.398 57.345 -0.011 0.000 1.274 95 W CB -0.478 28.974 29.460 -0.014 0.000 1.138 95 W HN 0.337 nan 8.180 nan 0.000 0.515 96 M N 0.194 119.857 119.600 0.105 0.000 2.117 96 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 96 M C 2.394 178.630 176.300 -0.107 0.000 1.065 96 M CA 1.957 57.254 55.300 -0.005 0.000 1.114 96 M CB -0.800 31.845 32.600 0.075 0.000 1.361 96 M HN -0.091 nan 8.290 nan 0.000 0.408 97 R N 1.014 121.475 120.500 -0.064 0.000 2.073 97 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 97 R C 2.393 178.613 176.300 -0.134 0.000 1.134 97 R CA 1.939 57.997 56.100 -0.071 0.000 0.952 97 R CB -0.145 30.134 30.300 -0.035 0.000 0.850 97 R HN 0.437 nan 8.270 nan 0.000 0.433 98 R N 0.028 120.410 120.500 -0.197 0.000 2.066 98 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 98 R C 2.298 178.387 176.300 -0.352 0.000 1.131 98 R CA 1.795 57.746 56.100 -0.247 0.000 0.955 98 R CB -0.792 29.349 30.300 -0.264 0.000 0.851 98 R HN 0.260 nan 8.270 nan 0.000 0.432 99 M N 0.854 120.097 119.600 -0.594 0.000 2.159 99 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 99 M C 2.628 178.760 176.300 -0.280 0.000 1.063 99 M CA 1.605 56.533 55.300 -0.619 0.000 1.110 99 M CB -0.080 31.956 32.600 -0.941 0.000 1.374 99 M HN 0.196 nan 8.290 nan 0.000 0.411 100 R N 0.552 120.937 120.500 -0.192 0.000 2.081 100 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 100 R C 1.916 178.186 176.300 -0.050 0.000 1.131 100 R CA 1.818 57.874 56.100 -0.072 0.000 0.960 100 R CB -0.460 29.812 30.300 -0.047 0.000 0.856 100 R HN 0.487 nan 8.270 nan 0.000 0.436 101 I N 0.918 121.439 120.570 -0.081 0.000 2.226 101 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 101 I C 1.923 178.017 176.117 -0.039 0.000 1.100 101 I CA 0.953 62.222 61.300 -0.051 0.000 1.374 101 I CB -0.215 37.747 38.000 -0.064 0.000 1.057 101 I HN 0.154 nan 8.210 nan 0.000 0.413 102 L N 0.355 121.528 121.223 -0.083 0.000 2.093 102 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 102 L C 2.567 179.449 176.870 0.020 0.000 1.085 102 L CA 1.678 56.480 54.840 -0.065 0.000 0.755 102 L CB -0.772 41.204 42.059 -0.138 0.000 0.904 102 L HN 0.107 nan 8.230 nan 0.000 0.435 103 R N -0.846 119.689 120.500 0.058 0.000 2.075 103 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 103 R C 2.377 178.774 176.300 0.162 0.000 1.126 103 R CA 1.243 57.460 56.100 0.195 0.000 0.963 103 R CB -0.408 30.024 30.300 0.220 0.000 0.858 103 R HN 0.272 nan 8.270 nan 0.000 0.435 104 R N 0.848 121.403 120.500 0.091 0.000 2.081 104 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 104 R C 1.955 178.321 176.300 0.110 0.000 1.131 104 R CA 1.242 57.388 56.100 0.077 0.000 0.960 104 R CB -0.151 30.177 30.300 0.045 0.000 0.856 104 R HN 0.047 nan 8.270 nan 0.000 0.436 105 L N 0.854 122.146 121.223 0.115 0.000 2.017 105 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 105 L C 2.281 179.300 176.870 0.248 0.000 1.073 105 L CA 1.562 56.503 54.840 0.169 0.000 0.745 105 L CB -0.625 41.483 42.059 0.082 0.000 0.894 105 L HN 0.233 nan 8.230 nan 0.000 0.432 106 L N -1.266 120.089 121.223 0.220 0.000 2.083 106 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 106 L C 2.735 179.804 176.870 0.332 0.000 1.083 106 L CA 1.134 56.179 54.840 0.342 0.000 0.752 106 L CB -0.499 41.866 42.059 0.510 0.000 0.899 106 L HN 0.233 nan 8.230 nan 0.000 0.433 107 R N -0.550 120.064 120.500 0.191 0.000 2.092 107 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 107 R C 2.499 178.809 176.300 0.017 0.000 1.119 107 R CA 0.856 56.952 56.100 -0.007 0.000 0.970 107 R CB -0.186 30.108 30.300 -0.011 0.000 0.864 107 R HN 0.266 nan 8.270 nan 0.000 0.440 108 R N -0.128 120.435 120.500 0.104 0.000 2.075 108 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 108 R C 2.085 178.379 176.300 -0.011 0.000 1.126 108 R CA 1.481 57.603 56.100 0.037 0.000 0.963 108 R CB -0.652 29.673 30.300 0.041 0.000 0.858 108 R HN 0.318 nan 8.270 nan 0.000 0.435 109 Y N 0.778 121.089 120.300 0.019 0.000 2.224 109 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 109 Y C 2.682 178.590 175.900 0.013 0.000 1.146 109 Y CA 1.376 59.493 58.100 0.029 0.000 1.182 109 Y CB -0.360 38.137 38.460 0.062 0.000 0.983 109 Y HN 0.036 nan 8.280 nan 0.000 0.524 110 R N 0.584 121.158 120.500 0.123 0.000 2.073 110 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 110 R C 2.260 178.539 176.300 -0.034 0.000 1.134 110 R CA 1.867 57.972 56.100 0.008 0.000 0.952 110 R CB -0.303 29.874 30.300 -0.205 0.000 0.850 110 R HN 0.434 nan 8.270 nan 0.000 0.433 111 E N -0.325 119.839 120.200 -0.060 0.000 2.110 111 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 111 E C 1.583 178.151 176.600 -0.053 0.000 0.988 111 E CA 1.317 57.680 56.400 -0.062 0.000 0.804 111 E CB -0.097 29.563 29.700 -0.067 0.000 0.745 111 E HN 0.260 nan 8.360 nan 0.000 0.458 112 S N 0.037 115.696 115.700 -0.069 0.000 2.547 112 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 112 S C 1.025 175.599 174.600 -0.042 0.000 0.980 112 S CA 1.330 59.479 58.200 -0.085 0.000 0.941 112 S CB -0.340 62.756 63.200 -0.174 0.000 0.763 112 S HN 0.425 nan 8.310 nan 0.000 0.532 113 K N -1.055 119.338 120.400 -0.011 0.000 3.500 113 K HA -0.221 4.099 4.320 -0.000 0.000 0.313 113 K C 0.668 177.294 176.600 0.043 0.000 1.338 113 K CA 1.213 57.509 56.287 0.015 0.000 0.963 113 K CB -1.127 31.376 32.500 0.004 0.000 1.267 113 K HN 0.207 nan 8.250 nan 0.000 0.448 114 K N 0.588 121.023 120.400 0.059 0.000 2.148 114 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 114 K C 0.722 177.414 176.600 0.154 0.000 1.050 114 K CA 1.315 57.672 56.287 0.117 0.000 0.942 114 K CB 0.199 32.814 32.500 0.192 0.000 0.724 114 K HN 0.387 nan 8.250 nan 0.000 0.446 115 I N 0.571 121.244 120.570 0.171 0.000 2.474 115 I HA 0.113 4.283 4.170 -0.000 0.000 0.294 115 I C -0.265 175.942 176.117 0.149 0.000 1.005 115 I CA -1.212 60.193 61.300 0.174 0.000 1.113 115 I CB 1.770 39.907 38.000 0.229 0.000 1.289 115 I HN -0.056 nan 8.210 nan 0.000 0.436 116 D N 3.763 124.250 120.400 0.145 0.000 2.362 116 D HA 0.057 4.697 4.640 -0.000 0.000 0.242 116 D C 1.189 177.603 176.300 0.190 0.000 1.132 116 D CA 0.054 54.139 54.000 0.141 0.000 0.907 116 D CB 1.150 42.032 40.800 0.137 0.000 1.195 116 D HN 0.451 nan 8.370 nan 0.000 0.429 117 R N 1.996 122.596 120.500 0.165 0.000 2.127 117 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 117 R C 1.683 178.131 176.300 0.247 0.000 1.134 117 R CA 1.487 57.700 56.100 0.190 0.000 0.975 117 R CB -0.282 30.089 30.300 0.119 0.000 0.865 117 R HN 0.642 nan 8.270 nan 0.000 0.447 118 H N -0.296 118.854 119.070 0.133 0.000 2.321 118 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 118 H C 2.015 177.432 175.328 0.148 0.000 1.087 118 H CA 2.251 58.371 56.048 0.119 0.000 1.319 118 H CB 0.134 29.936 29.762 0.067 0.000 1.379 118 H HN 0.101 nan 8.280 nan 0.000 0.501 119 M N -0.592 119.185 119.600 0.295 0.000 2.175 119 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 119 M C 2.043 178.441 176.300 0.164 0.000 1.063 119 M CA 1.285 56.710 55.300 0.209 0.000 1.119 119 M CB -1.002 31.697 32.600 0.165 0.000 1.377 119 M HN 0.440 nan 8.290 nan 0.000 0.415 120 Y N 0.184 120.553 120.300 0.115 0.000 2.181 120 Y HA -0.287 4.263 4.550 -0.000 0.000 0.288 120 Y C 2.580 178.545 175.900 0.109 0.000 1.146 120 Y CA 2.376 60.536 58.100 0.100 0.000 1.164 120 Y CB -0.708 37.805 38.460 0.089 0.000 0.982 120 Y HN 0.368 nan 8.280 nan 0.000 0.515 121 H N -0.163 118.884 119.070 -0.040 0.000 2.353 121 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 121 H C 2.464 177.693 175.328 -0.166 0.000 1.090 121 H CA 2.344 58.316 56.048 -0.128 0.000 1.327 121 H CB -0.314 29.402 29.762 -0.076 0.000 1.383 121 H HN 0.454 nan 8.280 nan 0.000 0.508 122 S N 0.015 115.712 115.700 -0.005 0.000 2.368 122 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 122 S C 2.252 176.783 174.600 -0.115 0.000 1.030 122 S CA 1.396 59.582 58.200 -0.023 0.000 0.999 122 S CB -0.696 62.533 63.200 0.047 0.000 0.844 122 S HN 0.443 nan 8.310 nan 0.000 0.459 123 L N -0.558 120.573 121.223 -0.154 0.000 2.056 123 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 123 L C 2.687 179.399 176.870 -0.264 0.000 1.078 123 L CA 1.815 56.549 54.840 -0.177 0.000 0.749 123 L CB -0.699 41.274 42.059 -0.144 0.000 0.901 123 L HN 0.322 nan 8.230 nan 0.000 0.433 124 Y N 0.682 120.649 120.300 -0.556 0.000 2.181 124 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 124 Y C 2.284 177.991 175.900 -0.322 0.000 1.146 124 Y CA 1.431 59.219 58.100 -0.519 0.000 1.164 124 Y CB -0.086 37.926 38.460 -0.746 0.000 0.982 124 Y HN -0.032 nan 8.280 nan 0.000 0.515 125 L N 0.530 121.563 121.223 -0.317 0.000 2.083 125 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 125 L C 2.307 179.036 176.870 -0.235 0.000 1.083 125 L CA 1.613 56.296 54.840 -0.261 0.000 0.752 125 L CB -0.928 41.030 42.059 -0.169 0.000 0.899 125 L HN 0.076 nan 8.230 nan 0.000 0.433 126 K N -0.474 119.806 120.400 -0.200 0.000 2.057 126 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 126 K C 2.203 178.708 176.600 -0.159 0.000 1.049 126 K CA 1.092 57.296 56.287 -0.139 0.000 0.931 126 K CB -0.831 31.603 32.500 -0.109 0.000 0.714 126 K HN 0.182 nan 8.250 nan 0.000 0.440 127 V N 1.833 121.595 119.914 -0.253 0.000 2.295 127 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 127 V C 2.560 178.527 176.094 -0.211 0.000 1.049 127 V CA 1.880 64.028 62.300 -0.255 0.000 1.024 127 V CB -0.447 31.167 31.823 -0.349 0.000 0.648 127 V HN 0.372 nan 8.190 nan 0.000 0.447 128 K N 0.429 120.624 120.400 -0.341 0.000 2.211 128 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 128 K C 2.042 178.658 176.600 0.026 0.000 1.047 128 K CA 1.473 57.667 56.287 -0.154 0.000 0.935 128 K CB -0.538 31.801 32.500 -0.269 0.000 0.728 128 K HN 0.512 nan 8.250 nan 0.000 0.452 129 G N 0.826 109.602 108.800 -0.041 0.000 2.470 129 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 129 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 129 G C 0.173 175.107 174.900 0.057 0.000 1.121 129 G CA 0.665 45.759 45.100 -0.009 0.000 0.766 129 G HN 0.591 nan 8.290 nan 0.000 0.553 149 K N 1.381 121.751 120.400 -0.049 0.000 1.987 149 K HA -0.089 4.231 4.320 -0.000 0.000 0.216 149 K C 2.017 178.587 176.600 -0.049 0.000 1.051 149 K CA 2.199 58.451 56.287 -0.059 0.000 0.942 149 K CB -0.382 32.080 32.500 -0.064 0.000 0.722 149 K HN 0.132 nan 8.250 nan 0.000 0.444 150 A N 1.602 124.401 122.820 -0.035 0.000 1.841 150 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 150 A C 2.263 179.831 177.584 -0.027 0.000 1.199 150 A CA 1.939 53.960 52.037 -0.026 0.000 0.621 150 A CB -0.873 18.120 19.000 -0.012 0.000 0.835 150 A HN 0.507 nan 8.150 nan 0.000 0.445 151 R N -0.711 119.776 120.500 -0.021 0.000 2.113 151 R HA -0.212 4.128 4.340 -0.000 0.000 0.231 151 R C 2.411 178.697 176.300 -0.024 0.000 1.129 151 R CA 2.089 58.178 56.100 -0.018 0.000 0.915 151 R CB -0.332 29.960 30.300 -0.014 0.000 0.837 151 R HN 0.362 nan 8.270 nan 0.000 0.430 152 K N 1.064 121.448 120.400 -0.027 0.000 2.001 152 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 152 K C 2.032 178.608 176.600 -0.040 0.000 1.050 152 K CA 1.642 57.911 56.287 -0.030 0.000 0.934 152 K CB -0.462 32.019 32.500 -0.031 0.000 0.718 152 K HN 0.059 nan 8.250 nan 0.000 0.443 153 K N 1.345 121.712 120.400 -0.055 0.000 2.015 153 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 153 K C 2.398 178.955 176.600 -0.072 0.000 1.052 153 K CA 1.672 57.913 56.287 -0.077 0.000 0.937 153 K CB -0.899 31.539 32.500 -0.104 0.000 0.719 153 K HN 0.308 nan 8.250 nan 0.000 0.446 154 L N 0.827 122.015 121.223 -0.059 0.000 1.976 154 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 154 L C 2.539 179.394 176.870 -0.026 0.000 1.071 154 L CA 1.250 56.065 54.840 -0.041 0.000 0.746 154 L CB -0.363 41.684 42.059 -0.020 0.000 0.890 154 L HN 0.203 nan 8.230 nan 0.000 0.432 155 L N -0.234 120.977 121.223 -0.020 0.000 2.021 155 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 155 L C 2.862 179.723 176.870 -0.014 0.000 1.074 155 L CA 1.489 56.321 54.840 -0.013 0.000 0.760 155 L CB -1.110 40.943 42.059 -0.012 0.000 0.889 155 L HN 0.431 nan 8.230 nan 0.000 0.433 156 A N 0.014 122.821 122.820 -0.021 0.000 1.859 156 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 156 A C 1.990 179.564 177.584 -0.016 0.000 1.198 156 A CA 2.253 54.278 52.037 -0.019 0.000 0.629 156 A CB -0.693 18.292 19.000 -0.026 0.000 0.830 156 A HN 0.405 nan 8.150 nan 0.000 0.446 157 D N -1.061 119.324 120.400 -0.024 0.000 2.117 157 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 157 D C 2.082 178.381 176.300 -0.001 0.000 0.987 157 D CA 1.502 55.493 54.000 -0.016 0.000 0.829 157 D CB -0.401 40.379 40.800 -0.035 0.000 0.961 157 D HN 0.706 nan 8.370 nan 0.000 0.460 158 Q N 0.500 120.299 119.800 -0.001 0.000 2.030 158 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 158 Q C 2.101 178.104 176.000 0.005 0.000 0.986 158 Q CA 1.857 57.664 55.803 0.006 0.000 0.843 158 Q CB -0.086 28.655 28.738 0.004 0.000 0.904 158 Q HN 0.190 nan 8.270 nan 0.000 0.420 159 A N 0.901 123.722 122.820 0.002 0.000 1.883 159 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 159 A C 1.944 179.530 177.584 0.004 0.000 1.186 159 A CA 1.766 53.804 52.037 0.002 0.000 0.624 159 A CB -0.844 18.156 19.000 -0.001 0.000 0.822 159 A HN 0.651 nan 8.150 nan 0.000 0.444 160 E N -0.164 120.038 120.200 0.004 0.000 2.058 160 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 160 E C 2.221 178.827 176.600 0.011 0.000 0.997 160 E CA 1.130 57.535 56.400 0.007 0.000 0.801 160 E CB -0.275 29.429 29.700 0.008 0.000 0.746 160 E HN 0.536 nan 8.360 nan 0.000 0.450 161 A N 1.855 124.683 122.820 0.013 0.000 1.873 161 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 161 A C 2.138 179.731 177.584 0.015 0.000 1.193 161 A CA 2.575 54.622 52.037 0.017 0.000 0.629 161 A CB -0.758 18.255 19.000 0.021 0.000 0.826 161 A HN 0.387 nan 8.150 nan 0.000 0.447 162 R N -0.069 120.438 120.500 0.012 0.000 2.083 162 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 162 R C 2.216 178.521 176.300 0.009 0.000 1.137 162 R CA 1.976 58.082 56.100 0.010 0.000 0.951 162 R CB -0.619 29.685 30.300 0.008 0.000 0.851 162 R HN 0.547 nan 8.270 nan 0.000 0.434 163 R N 0.843 121.348 120.500 0.008 0.000 2.060 163 R HA 0.145 4.485 4.340 -0.000 0.000 0.218 163 R C 0.010 176.314 176.300 0.007 0.000 1.200 163 R CA 1.005 57.109 56.100 0.006 0.000 0.935 163 R CB -0.245 30.058 30.300 0.005 0.000 0.814 163 R HN 0.280 nan 8.270 nan 0.000 0.460 164 S N 1.428 117.133 115.700 0.008 0.000 2.552 164 S HA -0.002 4.468 4.470 -0.000 0.000 0.289 164 S C 0.024 174.631 174.600 0.011 0.000 1.304 164 S CA 0.907 59.112 58.200 0.008 0.000 1.063 164 S CB 0.942 64.148 63.200 0.010 0.000 0.848 164 S HN 0.586 nan 8.310 nan 0.000 0.499 165 K N -0.257 120.148 120.400 0.009 0.000 3.547 165 K HA -0.244 4.076 4.320 -0.000 0.000 0.309 165 K C 0.305 176.913 176.600 0.013 0.000 1.324 165 K CA 1.970 58.264 56.287 0.011 0.000 0.988 165 K CB -2.523 29.987 32.500 0.016 0.000 1.261 165 K HN 0.558 nan 8.250 nan 0.000 0.444 166 T N -0.207 114.353 114.554 0.011 0.000 3.216 166 T HA 0.194 4.544 4.350 -0.000 0.000 0.167 166 T C 1.073 175.778 174.700 0.008 0.000 0.905 166 T CA 0.164 62.270 62.100 0.011 0.000 1.042 166 T CB -0.058 68.817 68.868 0.012 0.000 1.787 166 T HN 0.168 nan 8.240 nan 0.000 0.355 167 K N 1.448 121.852 120.400 0.007 0.000 2.015 167 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 167 K C 2.232 178.835 176.600 0.005 0.000 1.052 167 K CA 1.952 58.242 56.287 0.006 0.000 0.937 167 K CB -0.258 32.245 32.500 0.005 0.000 0.719 167 K HN 0.426 nan 8.250 nan 0.000 0.446 168 E N 0.326 120.529 120.200 0.005 0.000 2.070 168 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 168 E C 2.104 178.706 176.600 0.004 0.000 1.004 168 E CA 1.164 57.566 56.400 0.004 0.000 0.805 168 E CB -0.238 29.464 29.700 0.003 0.000 0.744 168 E HN 0.382 nan 8.360 nan 0.000 0.451 169 A N 1.985 124.808 122.820 0.005 0.000 1.903 169 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 169 A C 2.062 179.649 177.584 0.004 0.000 1.191 169 A CA 1.643 53.683 52.037 0.005 0.000 0.638 169 A CB -0.485 18.519 19.000 0.007 0.000 0.823 169 A HN 0.067 nan 8.150 nan 0.000 0.451 170 R N 0.150 120.653 120.500 0.004 0.000 2.094 170 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 170 R C 2.026 178.328 176.300 0.003 0.000 1.137 170 R CA 1.935 58.037 56.100 0.004 0.000 0.943 170 R CB -0.998 29.304 30.300 0.004 0.000 0.850 170 R HN 0.690 nan 8.270 nan 0.000 0.433 171 K N 0.560 120.961 120.400 0.002 0.000 2.001 171 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 171 K C 2.345 178.946 176.600 0.001 0.000 1.050 171 K CA 1.865 58.153 56.287 0.002 0.000 0.934 171 K CB -0.287 32.214 32.500 0.002 0.000 0.718 171 K HN 0.195 nan 8.250 nan 0.000 0.443 172 R N 0.604 121.105 120.500 0.001 0.000 2.083 172 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 172 R C 2.487 178.787 176.300 0.000 0.000 1.137 172 R CA 1.194 57.294 56.100 0.000 0.000 0.951 172 R CB -0.283 30.017 30.300 -0.000 0.000 0.851 172 R HN 0.167 nan 8.270 nan 0.000 0.434 173 R N 1.325 121.826 120.500 0.001 0.000 2.113 173 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 173 R C 2.164 178.465 176.300 0.001 0.000 1.129 173 R CA 1.789 57.890 56.100 0.001 0.000 0.915 173 R CB -0.788 29.513 30.300 0.002 0.000 0.837 173 R HN 0.447 nan 8.270 nan 0.000 0.430 174 E N 0.659 120.860 120.200 0.001 0.000 2.086 174 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 174 E C 2.053 178.654 176.600 0.001 0.000 1.012 174 E CA 1.443 57.843 56.400 0.001 0.000 0.812 174 E CB -0.195 29.506 29.700 0.001 0.000 0.743 174 E HN 0.454 nan 8.360 nan 0.000 0.453 175 E N 0.833 121.034 120.200 0.000 0.000 2.049 175 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 175 E C 2.177 178.777 176.600 -0.000 0.000 1.007 175 E CA 1.368 57.768 56.400 0.000 0.000 0.809 175 E CB 0.048 29.748 29.700 -0.000 0.000 0.749 175 E HN 0.161 nan 8.360 nan 0.000 0.450 176 R N 0.037 120.537 120.500 -0.000 0.000 2.081 176 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 176 R C 2.658 178.958 176.300 -0.000 0.000 1.131 176 R CA 1.450 57.550 56.100 -0.000 0.000 0.960 176 R CB -0.436 29.863 30.300 -0.000 0.000 0.856 176 R HN 0.277 nan 8.270 nan 0.000 0.436 177 L N 0.641 121.865 121.223 0.000 0.000 1.990 177 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 177 L C 2.877 179.747 176.870 0.000 0.000 1.072 177 L CA 1.652 56.493 54.840 0.000 0.000 0.755 177 L CB -0.775 41.285 42.059 0.001 0.000 0.889 177 L HN 0.317 nan 8.230 nan 0.000 0.432 178 Q N 0.217 120.018 119.800 0.000 0.000 2.045 178 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 178 Q C 2.307 178.307 176.000 0.000 0.000 0.991 178 Q CA 2.218 58.021 55.803 0.000 0.000 0.851 178 Q CB -0.173 28.565 28.738 0.000 0.000 0.911 178 Q HN 0.529 nan 8.270 nan 0.000 0.418 179 A N 0.607 123.427 122.820 -0.000 0.000 1.978 179 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 179 A C 1.886 179.470 177.584 -0.000 0.000 1.170 179 A CA 1.798 53.835 52.037 -0.000 0.000 0.636 179 A CB -0.304 18.696 19.000 -0.000 0.000 0.810 179 A HN 0.352 nan 8.150 nan 0.000 0.448 180 K N -0.072 120.327 120.400 -0.000 0.000 2.211 180 K HA -0.019 4.301 4.320 -0.000 0.000 0.201 180 K C 0.476 177.076 176.600 0.000 0.000 1.052 180 K CA 0.764 57.051 56.287 -0.000 0.000 0.973 180 K CB 0.007 32.507 32.500 -0.000 0.000 0.766 180 K HN 0.619 nan 8.250 nan 0.000 0.466 181 K N 2.025 122.425 120.400 0.000 0.000 2.620 181 K HA -0.055 4.265 4.320 -0.000 0.000 0.234 181 K C -0.358 176.242 176.600 0.000 0.000 1.194 181 K CA 0.663 56.950 56.287 0.000 0.000 1.186 181 K CB -0.217 32.284 32.500 0.000 0.000 1.270 181 K HN 0.205 nan 8.250 nan 0.000 0.235 182 E N -0.655 119.545 120.200 0.000 0.000 1.813 182 E HA -0.137 4.213 4.350 -0.000 0.000 0.256 182 E C 0.917 177.517 176.600 0.000 0.000 1.062 182 E CA -0.378 56.022 56.400 0.000 0.000 1.754 182 E CB -0.692 29.008 29.700 0.000 0.000 3.730 182 E HN 0.207 nan 8.360 nan 0.000 0.961 183 E N 1.815 122.015 120.200 -0.000 0.000 2.023 183 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 183 E C 2.113 178.713 176.600 -0.000 0.000 1.003 183 E CA 1.267 57.667 56.400 -0.000 0.000 0.809 183 E CB -0.092 29.608 29.700 -0.000 0.000 0.755 183 E HN 0.176 nan 8.360 nan 0.000 0.449 184 I N 2.169 122.739 120.570 0.000 0.000 2.043 184 I HA -0.338 3.832 4.170 -0.000 0.000 0.231 184 I C 2.876 178.993 176.117 0.000 0.000 1.024 184 I CA 1.654 62.954 61.300 0.000 0.000 1.309 184 I CB -1.912 36.088 38.000 0.000 0.000 1.030 184 I HN 0.273 nan 8.210 nan 0.000 0.389 185 I N -0.616 119.954 120.570 0.000 0.000 2.194 185 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 185 I C 2.487 178.604 176.117 0.000 0.000 1.093 185 I CA 1.814 63.114 61.300 0.000 0.000 1.355 185 I CB -0.644 37.356 38.000 0.000 0.000 1.046 185 I HN 0.197 nan 8.210 nan 0.000 0.413 186 K N 0.948 121.348 120.400 0.000 0.000 2.057 186 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 186 K C 2.129 178.729 176.600 0.000 0.000 1.049 186 K CA 2.244 58.531 56.287 0.000 0.000 0.931 186 K CB -0.412 32.088 32.500 0.000 0.000 0.714 186 K HN 0.484 nan 8.250 nan 0.000 0.440 187 T N 2.389 116.943 114.554 0.000 0.000 2.652 187 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 187 T C 1.750 176.450 174.700 0.000 0.000 1.039 187 T CA 0.974 63.074 62.100 0.000 0.000 1.153 187 T CB -0.219 68.649 68.868 0.000 0.000 0.863 187 T HN 0.030 nan 8.240 nan 0.000 0.428 188 L N 1.364 122.587 121.223 0.000 0.000 2.089 188 L HA -0.134 4.206 4.340 -0.000 0.000 0.213 188 L C 2.690 179.560 176.870 0.000 0.000 1.079 188 L CA 1.713 56.553 54.840 0.000 0.000 0.758 188 L CB -1.676 40.383 42.059 0.000 0.000 0.891 188 L HN 0.297 nan 8.230 nan 0.000 0.433 189 S N -0.596 115.104 115.700 0.000 0.000 2.345 189 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 189 S C 1.938 176.538 174.600 0.000 0.000 1.031 189 S CA 1.135 59.335 58.200 0.000 0.000 0.996 189 S CB -0.128 63.072 63.200 0.000 0.000 0.882 189 S HN 0.347 nan 8.310 nan 0.000 0.445 190 K N 2.085 122.485 120.400 0.000 0.000 2.281 190 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 190 K C 0.888 177.489 176.600 0.000 0.000 1.046 190 K CA 0.646 56.933 56.287 0.000 0.000 0.938 190 K CB -0.298 32.202 32.500 0.000 0.000 0.737 190 K HN 0.624 nan 8.250 nan 0.000 0.458 191 E N 0.000 120.200 120.200 0.000 0.000 2.725 191 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 191 E CA 0.000 56.400 56.400 0.000 0.000 0.976 191 E CB 0.000 29.700 29.700 0.000 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440