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 1yep_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.636 174.600 0.060 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.235 63.200 0.058 0.000 0.593 2 L N 0.812 122.098 121.223 0.106 0.000 2.612 2 L HA 0.385 4.725 4.340 0.000 0.000 0.230 2 L C 0.718 177.648 176.870 0.099 0.000 1.140 2 L CA -0.109 54.781 54.840 0.083 0.000 0.896 2 L CB -0.322 41.794 42.059 0.094 0.000 1.065 2 L HN 0.641 nan 8.230 nan 0.000 0.447 3 I N 1.312 121.946 120.570 0.107 0.000 2.845 3 I HA -0.203 3.967 4.170 0.000 0.000 0.296 3 I C 1.432 177.590 176.117 0.069 0.000 1.216 3 I CA 0.757 62.117 61.300 0.101 0.000 1.438 3 I CB -0.261 37.785 38.000 0.077 0.000 1.342 3 I HN 0.381 nan 8.210 nan 0.000 0.577 4 N N 2.871 121.615 118.700 0.074 0.000 2.782 4 N HA -0.200 4.540 4.740 0.000 0.000 0.251 4 N C -0.436 175.086 175.510 0.020 0.000 1.101 4 N CA 0.855 53.934 53.050 0.047 0.000 0.764 4 N CB -0.670 37.841 38.487 0.040 0.000 1.122 4 N HN 0.899 nan 8.380 nan 0.000 0.561 5 T N -2.188 112.372 114.554 0.009 0.000 2.950 5 T HA 0.481 4.831 4.350 0.000 0.000 0.288 5 T C -0.132 174.537 174.700 -0.052 0.000 1.035 5 T CA -0.853 61.229 62.100 -0.031 0.000 1.028 5 T CB 2.719 71.552 68.868 -0.057 0.000 1.109 5 T HN 0.255 nan 8.240 nan 0.000 0.514 6 K N 1.661 122.016 120.400 -0.075 0.000 2.172 6 K HA 0.451 4.771 4.320 0.000 0.000 0.276 6 K C 0.594 177.101 176.600 -0.155 0.000 1.013 6 K CA -1.046 55.189 56.287 -0.086 0.000 0.913 6 K CB 0.479 32.938 32.500 -0.068 0.000 1.055 6 K HN 0.736 nan 8.250 nan 0.000 0.461 7 I N 0.561 121.028 120.570 -0.172 0.000 2.892 7 I HA 0.080 4.250 4.170 0.000 0.000 0.287 7 I C -0.317 175.668 176.117 -0.219 0.000 1.205 7 I CA -0.210 60.902 61.300 -0.314 0.000 1.409 7 I CB 0.479 38.316 38.000 -0.272 0.000 1.367 7 I HN 0.425 nan 8.210 nan 0.000 0.597 8 K N 3.979 124.214 120.400 -0.276 0.000 2.087 8 K HA 0.481 4.801 4.320 0.000 0.000 0.255 8 K C -2.369 174.230 176.600 -0.002 0.000 0.988 8 K CA -1.565 54.638 56.287 -0.141 0.000 0.915 8 K CB 0.526 32.924 32.500 -0.171 0.000 1.043 8 K HN 0.422 nan 8.250 nan 0.000 0.457 9 P HA -0.022 nan 4.420 nan 0.000 0.268 9 P C -0.987 176.384 177.300 0.119 0.000 1.208 9 P CA 0.235 63.335 63.100 0.000 0.000 0.777 9 P CB 0.238 31.912 31.700 -0.045 0.000 0.875 10 F N -1.341 118.580 119.950 -0.048 0.000 2.773 10 F HA 0.706 5.233 4.527 0.000 0.000 0.314 10 F C -1.486 174.303 175.800 -0.018 0.000 1.160 10 F CA -1.152 56.830 58.000 -0.030 0.000 0.920 10 F CB 1.830 40.819 39.000 -0.018 0.000 1.323 10 F HN 0.119 nan 8.300 nan 0.000 0.457 11 K N 2.486 122.978 120.400 0.153 0.000 2.695 11 K HA 0.480 4.800 4.320 0.000 0.000 0.255 11 K C -2.176 174.504 176.600 0.133 0.000 1.016 11 K CA -0.436 55.866 56.287 0.026 0.000 0.928 11 K CB 1.046 33.523 32.500 -0.039 0.000 1.235 11 K HN 0.927 nan 8.250 nan 0.000 0.467 12 N N 1.192 119.999 118.700 0.179 0.000 2.509 12 N HA 0.347 5.087 4.740 0.000 0.000 0.280 12 N C -1.472 174.040 175.510 0.003 0.000 1.306 12 N CA -0.847 52.267 53.050 0.106 0.000 0.782 12 N CB 1.411 40.001 38.487 0.171 0.000 1.493 12 N HN 0.334 nan 8.380 nan 0.000 0.498 13 Q N 0.375 120.096 119.800 -0.132 0.000 2.222 13 Q HA 0.811 5.151 4.340 0.000 0.000 0.252 13 Q C -0.937 174.976 176.000 -0.144 0.000 0.926 13 Q CA -0.632 54.972 55.803 -0.330 0.000 0.899 13 Q CB 1.957 30.095 28.738 -1.001 0.000 1.250 13 Q HN 0.719 nan 8.270 nan 0.000 0.441 14 A N 1.642 124.448 122.820 -0.023 0.000 2.566 14 A HA 0.722 5.042 4.320 0.000 0.000 0.292 14 A C -1.816 175.973 177.584 0.342 0.000 1.112 14 A CA -0.644 51.513 52.037 0.200 0.000 0.707 14 A CB 1.325 20.449 19.000 0.207 0.000 1.302 14 A HN 0.568 nan 8.150 nan 0.000 0.409 15 F N 1.079 121.198 119.950 0.281 0.000 2.411 15 F HA 0.684 5.211 4.527 0.000 0.000 0.352 15 F C 0.015 175.865 175.800 0.084 0.000 1.123 15 F CA -0.264 57.917 58.000 0.302 0.000 1.044 15 F CB 1.162 40.362 39.000 0.333 0.000 1.135 15 F HN 0.487 nan 8.300 nan 0.000 0.461 16 K N 5.862 125.854 120.400 -0.680 0.000 2.668 16 K HA 0.239 4.559 4.320 0.000 0.000 0.246 16 K C -0.921 175.259 176.600 -0.700 0.000 0.976 16 K CA -0.523 55.428 56.287 -0.560 0.000 0.902 16 K CB 0.499 32.869 32.500 -0.217 0.000 1.172 16 K HN 0.803 nan 8.250 nan 0.000 0.452 17 N N 3.031 121.282 118.700 -0.748 0.000 2.641 17 N HA -0.203 4.537 4.740 0.000 0.000 0.267 17 N C 0.549 175.766 175.510 -0.488 0.000 1.087 17 N CA 1.552 54.312 53.050 -0.483 0.000 0.731 17 N CB -1.040 37.299 38.487 -0.246 0.000 0.886 17 N HN 1.140 nan 8.380 nan 0.000 0.547 18 G N -0.636 107.783 108.800 -0.634 0.000 2.220 18 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 18 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 18 G C 0.038 174.769 174.900 -0.281 0.000 0.977 18 G CA 1.369 46.335 45.100 -0.224 0.000 0.634 18 G HN 0.842 nan 8.290 nan 0.000 0.539 19 E N -0.822 119.078 120.200 -0.500 0.000 2.339 19 E HA 0.771 5.121 4.350 0.000 0.000 0.262 19 E C -1.147 175.378 176.600 -0.124 0.000 0.934 19 E CA -1.422 54.805 56.400 -0.288 0.000 0.802 19 E CB 1.182 30.788 29.700 -0.156 0.000 1.275 19 E HN -0.006 nan 8.360 nan 0.000 0.427 20 F N 1.356 121.326 119.950 0.033 0.000 2.411 20 F HA 0.466 4.993 4.527 0.000 0.000 0.352 20 F C 0.243 176.048 175.800 0.007 0.000 1.123 20 F CA -1.422 56.624 58.000 0.077 0.000 1.044 20 F CB 0.840 39.927 39.000 0.145 0.000 1.135 20 F HN 0.463 nan 8.300 nan 0.000 0.461 21 I N -0.718 119.963 120.570 0.185 0.000 3.206 21 I HA 0.714 4.884 4.170 0.000 0.000 0.313 21 I C -1.045 175.095 176.117 0.038 0.000 1.103 21 I CA -1.069 60.283 61.300 0.087 0.000 0.985 21 I CB 2.474 40.513 38.000 0.065 0.000 1.240 21 I HN 0.505 nan 8.210 nan 0.000 0.464 22 E N 1.905 122.121 120.200 0.027 0.000 2.187 22 E HA 0.613 4.963 4.350 0.000 0.000 0.268 22 E C -1.826 174.793 176.600 0.031 0.000 0.896 22 E CA -0.757 55.645 56.400 0.003 0.000 0.766 22 E CB 2.181 31.868 29.700 -0.021 0.000 1.142 22 E HN 0.567 nan 8.360 nan 0.000 0.408 23 V N 3.580 123.529 119.914 0.059 0.000 2.513 23 V HA 0.552 4.672 4.120 0.000 0.000 0.299 23 V C 0.249 176.268 176.094 -0.127 0.000 1.035 23 V CA -0.425 61.916 62.300 0.069 0.000 0.889 23 V CB 1.440 33.394 31.823 0.219 0.000 0.988 23 V HN 0.926 nan 8.190 nan 0.000 0.440 24 T N -0.548 113.787 114.554 -0.365 0.000 2.804 24 T HA 0.386 4.736 4.350 0.000 0.000 0.290 24 T C 0.744 174.864 174.700 -0.967 0.000 1.099 24 T CA -0.190 61.407 62.100 -0.839 0.000 1.011 24 T CB 1.951 70.563 68.868 -0.427 0.000 1.291 24 T HN 0.659 nan 8.240 nan 0.000 0.523 25 E N 0.652 120.259 120.200 -0.988 0.000 2.338 25 E HA -0.128 4.222 4.350 0.000 0.000 0.197 25 E C 1.378 177.888 176.600 -0.150 0.000 1.007 25 E CA 0.996 57.170 56.400 -0.377 0.000 0.849 25 E CB -0.310 29.293 29.700 -0.162 0.000 0.774 25 E HN 0.574 nan 8.360 nan 0.000 0.506 26 K N 1.296 121.586 120.400 -0.183 0.000 2.063 26 K HA -0.117 4.203 4.320 0.000 0.000 0.208 26 K C 1.684 178.270 176.600 -0.025 0.000 1.048 26 K CA 1.707 57.943 56.287 -0.085 0.000 0.928 26 K CB -0.202 32.245 32.500 -0.088 0.000 0.713 26 K HN 0.182 nan 8.250 nan 0.000 0.442 27 D N -0.834 119.556 120.400 -0.016 0.000 2.218 27 D HA -0.123 4.517 4.640 0.000 0.000 0.204 27 D C 1.576 177.962 176.300 0.143 0.000 0.976 27 D CA 1.735 55.779 54.000 0.074 0.000 0.853 27 D CB -0.115 40.755 40.800 0.118 0.000 0.939 27 D HN 0.459 nan 8.370 nan 0.000 0.481 28 T N -1.619 113.024 114.554 0.147 0.000 3.067 28 T HA -0.005 4.345 4.350 0.000 0.000 0.257 28 T C 0.736 175.511 174.700 0.124 0.000 1.105 28 T CA -0.182 62.043 62.100 0.209 0.000 1.104 28 T CB -0.008 69.050 68.868 0.317 0.000 0.925 28 T HN 0.042 nan 8.240 nan 0.000 0.498 29 E N 1.323 121.564 120.200 0.068 0.000 2.376 29 E HA 0.408 4.758 4.350 0.000 0.000 0.266 29 E C 1.183 177.794 176.600 0.018 0.000 1.009 29 E CA 0.317 56.731 56.400 0.024 0.000 0.902 29 E CB 0.322 30.023 29.700 0.003 0.000 0.972 29 E HN 0.478 nan 8.360 nan 0.000 0.439 30 G N 3.089 111.882 108.800 -0.012 0.000 2.199 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 30 G C 0.337 175.240 174.900 0.005 0.000 0.982 30 G CA 0.044 45.138 45.100 -0.010 0.000 0.632 30 G HN 0.465 nan 8.290 nan 0.000 0.529 31 R N -1.493 119.019 120.500 0.020 0.000 2.939 31 R HA 0.599 4.939 4.340 0.000 0.000 0.254 31 R C -0.922 175.395 176.300 0.029 0.000 1.123 31 R CA -0.856 55.293 56.100 0.082 0.000 1.020 31 R CB 0.944 31.331 30.300 0.145 0.000 1.206 31 R HN 0.106 nan 8.270 nan 0.000 0.491 32 W N 0.235 121.599 121.300 0.106 0.000 2.438 32 W HA 0.349 5.009 4.660 0.000 0.000 0.324 32 W C -0.175 176.434 176.519 0.150 0.000 1.119 32 W CA 0.167 57.586 57.345 0.123 0.000 1.221 32 W CB 1.699 31.213 29.460 0.089 0.000 1.253 32 W HN 0.313 nan 8.180 nan 0.000 0.555 33 S N 1.306 117.247 115.700 0.401 0.000 2.548 33 S HA 0.700 5.170 4.470 0.000 0.000 0.286 33 S C -1.275 173.524 174.600 0.331 0.000 1.098 33 S CA -0.875 57.529 58.200 0.340 0.000 0.930 33 S CB 1.861 65.306 63.200 0.409 0.000 1.070 33 S HN 0.134 nan 8.310 nan 0.000 0.480 34 V N 2.835 122.841 119.914 0.152 0.000 2.407 34 V HA 0.487 4.607 4.120 0.000 0.000 0.291 34 V C -1.510 174.595 176.094 0.018 0.000 1.018 34 V CA -0.502 61.899 62.300 0.169 0.000 0.842 34 V CB 0.807 32.682 31.823 0.087 0.000 0.996 34 V HN 0.822 nan 8.190 nan 0.000 0.426 35 F N 4.978 125.034 119.950 0.176 0.000 2.361 35 F HA 0.494 5.021 4.527 0.000 0.000 0.364 35 F C -0.236 175.602 175.800 0.063 0.000 1.117 35 F CA -0.563 57.422 58.000 -0.026 0.000 1.071 35 F CB 1.298 40.094 39.000 -0.339 0.000 1.188 35 F HN 0.443 nan 8.300 nan 0.000 0.464 36 F N 5.475 125.388 119.950 -0.061 0.000 2.293 36 F HA 0.498 5.025 4.527 0.000 0.000 0.370 36 F C -0.939 174.892 175.800 0.051 0.000 1.090 36 F CA -0.953 57.071 58.000 0.040 0.000 1.133 36 F CB 0.031 39.012 39.000 -0.032 0.000 1.360 36 F HN 0.185 nan 8.300 nan 0.000 0.489 37 F N 5.281 125.248 119.950 0.029 0.000 2.389 37 F HA 0.400 4.927 4.527 0.000 0.000 0.337 37 F C -0.310 175.532 175.800 0.069 0.000 1.112 37 F CA -0.287 57.736 58.000 0.038 0.000 1.192 37 F CB 0.716 39.704 39.000 -0.020 0.000 1.185 37 F HN 0.424 nan 8.300 nan 0.000 0.552 38 Y N 0.868 121.315 120.300 0.245 0.000 2.597 38 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 38 Y C -2.557 173.440 175.900 0.161 0.000 1.097 38 Y CA -2.573 55.636 58.100 0.182 0.000 1.037 38 Y CB 0.814 39.436 38.460 0.271 0.000 1.305 38 Y HN 0.231 nan 8.280 nan 0.000 0.463 39 P HA 0.095 nan 4.420 nan 0.000 0.214 39 P C -0.050 177.264 177.300 0.025 0.000 1.162 39 P CA 1.996 65.138 63.100 0.070 0.000 0.874 39 P CB 0.371 32.124 31.700 0.089 0.000 0.784 40 A N -1.032 121.884 122.820 0.160 0.000 2.594 40 A HA 0.460 4.780 4.320 0.000 0.000 0.296 40 A C -1.562 175.973 177.584 -0.082 0.000 1.056 40 A CA -0.643 51.418 52.037 0.041 0.000 0.693 40 A CB 0.462 19.438 19.000 -0.040 0.000 1.278 40 A HN -0.135 nan 8.150 nan 0.000 0.408 41 D N -0.053 120.147 120.400 -0.334 0.000 2.344 41 D HA 0.567 5.207 4.640 0.000 0.000 0.244 41 D C 0.393 176.132 176.300 -0.934 0.000 1.134 41 D CA 0.400 53.612 54.000 -1.314 0.000 0.930 41 D CB -0.091 40.145 40.800 -0.941 0.000 1.175 41 D HN 0.549 nan 8.370 nan 0.000 0.437 42 F N -1.866 117.297 119.950 -1.311 0.000 3.069 42 F HA -0.284 4.243 4.527 0.000 0.000 0.285 42 F C 0.968 176.613 175.800 -0.259 0.000 0.827 42 F CA 0.560 58.294 58.000 -0.444 0.000 1.108 42 F CB -2.124 36.703 39.000 -0.288 0.000 1.252 42 F HN 0.261 nan 8.300 nan 0.000 0.483 43 T N -3.145 111.341 114.554 -0.114 0.000 2.847 43 T HA 0.436 4.786 4.350 0.000 0.000 0.279 43 T C 0.602 175.323 174.700 0.036 0.000 0.984 43 T CA -0.663 61.339 62.100 -0.164 0.000 0.988 43 T CB 0.819 69.636 68.868 -0.085 0.000 1.040 43 T HN -0.007 nan 8.240 nan 0.000 0.528 44 F N 0.087 120.103 119.950 0.111 0.000 2.804 44 F HA 0.272 4.799 4.527 0.000 0.000 0.303 44 F C 0.738 176.603 175.800 0.107 0.000 1.154 44 F CA -1.193 56.873 58.000 0.109 0.000 1.401 44 F CB -1.101 37.947 39.000 0.081 0.000 1.106 44 F HN 0.211 nan 8.300 nan 0.000 0.568 45 V N -0.192 119.874 119.914 0.253 0.000 2.732 45 V HA 0.034 4.154 4.120 0.000 0.000 0.297 45 V C 0.464 176.676 176.094 0.198 0.000 1.060 45 V CA -1.280 61.138 62.300 0.196 0.000 1.038 45 V CB 1.004 32.925 31.823 0.163 0.000 1.003 45 V HN 0.122 nan 8.190 nan 0.000 0.481 46 C N 6.257 125.647 119.300 0.150 0.000 2.627 46 C HA 0.208 4.668 4.460 0.000 0.000 0.404 46 C C -0.807 174.247 174.990 0.107 0.000 1.340 46 C CA -0.603 58.485 59.018 0.117 0.000 1.758 46 C CB -0.166 27.622 27.740 0.080 0.000 2.501 46 C HN 0.751 nan 8.230 nan 0.000 0.588 47 P HA -0.058 nan 4.420 nan 0.000 0.251 47 P C 1.539 178.820 177.300 -0.032 0.000 1.251 47 P CA 0.817 63.926 63.100 0.015 0.000 0.763 47 P CB -0.102 31.513 31.700 -0.142 0.000 1.067 48 T N -0.443 114.115 114.554 0.007 0.000 2.680 48 T HA -0.289 4.061 4.350 0.000 0.000 0.268 48 T C 1.615 176.320 174.700 0.008 0.000 1.033 48 T CA 1.798 63.900 62.100 0.004 0.000 1.152 48 T CB -0.409 68.477 68.868 0.030 0.000 0.859 48 T HN 0.279 nan 8.240 nan 0.000 0.452 49 E N 0.066 120.298 120.200 0.053 0.000 2.051 49 E HA -0.049 4.301 4.350 0.000 0.000 0.192 49 E C 2.400 178.947 176.600 -0.089 0.000 0.991 49 E CA 1.305 57.760 56.400 0.091 0.000 0.799 49 E CB -0.234 29.646 29.700 0.302 0.000 0.748 49 E HN 0.508 nan 8.360 nan 0.000 0.449 50 L N 0.179 121.317 121.223 -0.140 0.000 2.056 50 L HA -0.081 4.259 4.340 0.000 0.000 0.207 50 L C 2.569 179.330 176.870 -0.182 0.000 1.078 50 L CA 1.137 55.814 54.840 -0.273 0.000 0.749 50 L CB -0.547 41.355 42.059 -0.262 0.000 0.901 50 L HN 0.223 nan 8.230 nan 0.000 0.433 51 G N -0.628 108.077 108.800 -0.159 0.000 2.408 51 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 51 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 51 G C 1.238 176.104 174.900 -0.057 0.000 1.150 51 G CA 0.831 45.852 45.100 -0.131 0.000 0.776 51 G HN 0.322 nan 8.290 nan 0.000 0.542 52 D N 0.366 120.745 120.400 -0.034 0.000 2.123 52 D HA -0.113 4.528 4.640 0.000 0.000 0.196 52 D C 2.588 178.950 176.300 0.103 0.000 0.992 52 D CA 0.884 54.910 54.000 0.044 0.000 0.833 52 D CB -0.231 40.591 40.800 0.036 0.000 0.954 52 D HN 0.172 nan 8.370 nan 0.000 0.455 53 V N 0.756 120.648 119.914 -0.038 0.000 2.427 53 V HA -0.151 3.969 4.120 0.000 0.000 0.248 53 V C 2.643 178.815 176.094 0.129 0.000 1.051 53 V CA 1.550 63.823 62.300 -0.045 0.000 1.048 53 V CB -0.870 30.732 31.823 -0.368 0.000 0.666 53 V HN 0.303 nan 8.190 nan 0.000 0.456 54 A N 0.177 123.074 122.820 0.127 0.000 1.892 54 A HA -0.300 4.020 4.320 0.000 0.000 0.218 54 A C 1.960 179.609 177.584 0.108 0.000 1.188 54 A CA 2.190 54.294 52.037 0.111 0.000 0.631 54 A CB -0.745 18.215 19.000 -0.065 0.000 0.822 54 A HN 0.535 nan 8.150 nan 0.000 0.447 55 D N -0.890 119.542 120.400 0.052 0.000 2.228 55 D HA -0.145 4.495 4.640 0.000 0.000 0.203 55 D C 1.113 177.332 176.300 -0.135 0.000 0.988 55 D CA 1.557 55.525 54.000 -0.052 0.000 0.864 55 D CB -0.362 40.373 40.800 -0.108 0.000 0.928 55 D HN 0.738 nan 8.370 nan 0.000 0.469 56 H N -1.971 117.127 119.070 0.046 0.000 2.586 56 H HA 0.097 4.653 4.556 0.000 0.000 0.273 56 H C 1.105 176.481 175.328 0.080 0.000 0.997 56 H CA -0.249 55.822 56.048 0.039 0.000 1.177 56 H CB 0.066 29.837 29.762 0.015 0.000 1.471 56 H HN 0.051 nan 8.280 nan 0.000 0.538 57 Y N 1.851 122.195 120.300 0.074 0.000 2.165 57 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 57 Y C 2.344 178.255 175.900 0.017 0.000 1.155 57 Y CA 1.892 60.024 58.100 0.053 0.000 1.164 57 Y CB 0.026 38.542 38.460 0.093 0.000 0.978 57 Y HN 0.278 nan 8.280 nan 0.000 0.513 58 E N -0.051 120.111 120.200 -0.063 0.000 2.058 58 E HA -0.302 4.048 4.350 0.000 0.000 0.194 58 E C 2.201 178.711 176.600 -0.151 0.000 0.997 58 E CA 1.542 57.846 56.400 -0.161 0.000 0.801 58 E CB -0.239 29.414 29.700 -0.078 0.000 0.746 58 E HN 0.690 nan 8.360 nan 0.000 0.450 59 E N 0.105 120.260 120.200 -0.075 0.000 2.150 59 E HA -0.165 4.185 4.350 0.000 0.000 0.193 59 E C 2.256 178.814 176.600 -0.069 0.000 0.985 59 E CA 0.511 56.880 56.400 -0.053 0.000 0.814 59 E CB 0.030 29.730 29.700 -0.001 0.000 0.752 59 E HN 0.289 nan 8.360 nan 0.000 0.466 60 L N 0.625 121.806 121.223 -0.071 0.000 2.027 60 L HA -0.199 4.141 4.340 0.000 0.000 0.206 60 L C 2.783 179.564 176.870 -0.149 0.000 1.074 60 L CA 0.927 55.723 54.840 -0.074 0.000 0.745 60 L CB -0.356 41.706 42.059 0.005 0.000 0.898 60 L HN 0.165 nan 8.230 nan 0.000 0.433 61 Q N 0.129 119.740 119.800 -0.314 0.000 2.124 61 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 61 Q C 2.152 178.054 176.000 -0.163 0.000 0.977 61 Q CA 1.423 57.040 55.803 -0.310 0.000 0.850 61 Q CB -0.237 28.203 28.738 -0.497 0.000 0.901 61 Q HN 0.429 nan 8.270 nan 0.000 0.429 62 K N 0.484 120.798 120.400 -0.144 0.000 2.147 62 K HA -0.078 4.242 4.320 0.000 0.000 0.205 62 K C 1.649 178.210 176.600 -0.065 0.000 1.049 62 K CA 0.686 56.920 56.287 -0.089 0.000 0.936 62 K CB 0.053 32.506 32.500 -0.078 0.000 0.722 62 K HN 0.163 nan 8.250 nan 0.000 0.446 63 L N -0.178 121.001 121.223 -0.073 0.000 2.592 63 L HA 0.169 4.509 4.340 0.000 0.000 0.227 63 L C 0.810 177.652 176.870 -0.047 0.000 1.127 63 L CA 0.351 55.148 54.840 -0.072 0.000 0.884 63 L CB 0.396 42.392 42.059 -0.104 0.000 1.065 63 L HN 0.487 nan 8.230 nan 0.000 0.457 64 G N 0.556 109.350 108.800 -0.010 0.000 2.149 64 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 64 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 64 G C -0.072 174.912 174.900 0.140 0.000 1.018 64 G CA -0.027 45.114 45.100 0.070 0.000 0.728 64 G HN 0.111 nan 8.290 nan 0.000 0.508 65 V N 1.309 121.265 119.914 0.069 0.000 2.334 65 V HA 0.410 4.530 4.120 0.000 0.000 0.281 65 V C -0.070 176.070 176.094 0.078 0.000 1.016 65 V CA -1.139 61.236 62.300 0.125 0.000 0.832 65 V CB 1.545 33.406 31.823 0.063 0.000 0.999 65 V HN 0.270 nan 8.190 nan 0.000 0.439 66 D N 2.993 123.449 120.400 0.093 0.000 2.329 66 D HA 0.551 5.191 4.640 0.000 0.000 0.246 66 D C -0.412 175.783 176.300 -0.176 0.000 1.111 66 D CA -0.024 53.953 54.000 -0.038 0.000 0.941 66 D CB 2.512 43.267 40.800 -0.075 0.000 1.169 66 D HN 0.264 nan 8.370 nan 0.000 0.441 67 V N 1.689 121.360 119.914 -0.405 0.000 2.789 67 V HA 0.370 4.490 4.120 0.000 0.000 0.311 67 V C -1.285 174.280 176.094 -0.882 0.000 1.073 67 V CA -0.713 61.256 62.300 -0.551 0.000 0.921 67 V CB 1.601 33.059 31.823 -0.609 0.000 1.009 67 V HN 0.407 nan 8.190 nan 0.000 0.426 68 Y N 1.759 121.782 120.300 -0.463 0.000 2.331 68 Y HA 0.532 5.082 4.550 0.000 0.000 0.326 68 Y C 0.400 176.132 175.900 -0.280 0.000 1.020 68 Y CA -0.678 57.208 58.100 -0.357 0.000 1.136 68 Y CB 2.155 40.312 38.460 -0.505 0.000 1.157 68 Y HN 0.650 nan 8.280 nan 0.000 0.444 69 S N 1.807 117.530 115.700 0.039 0.000 2.616 69 S HA 0.884 5.354 4.470 0.000 0.000 0.277 69 S C -0.754 173.915 174.600 0.116 0.000 1.234 69 S CA -0.550 57.763 58.200 0.187 0.000 1.028 69 S CB 1.568 65.002 63.200 0.389 0.000 0.988 69 S HN 0.374 nan 8.310 nan 0.000 0.522 70 V N 1.702 121.619 119.914 0.006 0.000 2.808 70 V HA 0.828 4.949 4.120 0.000 0.000 0.308 70 V C -0.284 175.613 176.094 -0.329 0.000 1.099 70 V CA -0.433 61.738 62.300 -0.215 0.000 0.920 70 V CB 1.589 32.989 31.823 -0.704 0.000 1.014 70 V HN 1.222 nan 8.190 nan 0.000 0.425 71 S N 1.376 116.951 115.700 -0.208 0.000 2.607 71 S HA 0.457 4.927 4.470 0.000 0.000 0.273 71 S C 0.557 175.135 174.600 -0.037 0.000 1.148 71 S CA 0.195 58.213 58.200 -0.303 0.000 0.833 71 S CB 2.103 64.921 63.200 -0.636 0.000 1.130 71 S HN 1.109 nan 8.310 nan 0.000 0.470 72 T N -0.638 113.892 114.554 -0.041 0.000 3.215 72 T HA 0.172 4.522 4.350 0.000 0.000 0.254 72 T C 0.176 174.863 174.700 -0.022 0.000 1.149 72 T CA 0.132 62.230 62.100 -0.004 0.000 1.042 72 T CB -0.688 68.179 68.868 -0.003 0.000 0.966 72 T HN 0.573 nan 8.240 nan 0.000 0.534 73 D N 3.022 123.389 120.400 -0.055 0.000 2.371 73 D HA 0.211 4.851 4.640 0.000 0.000 0.242 73 D C 0.887 177.080 176.300 -0.178 0.000 1.218 73 D CA 0.196 54.124 54.000 -0.120 0.000 0.945 73 D CB 1.167 41.862 40.800 -0.175 0.000 1.137 73 D HN 0.449 nan 8.370 nan 0.000 0.464 74 T N -1.876 112.582 114.554 -0.161 0.000 2.816 74 T HA 0.063 4.413 4.350 0.000 0.000 0.282 74 T C 1.489 176.018 174.700 -0.285 0.000 0.993 74 T CA -0.473 61.571 62.100 -0.093 0.000 0.994 74 T CB 0.684 69.586 68.868 0.056 0.000 1.025 74 T HN 0.441 nan 8.240 nan 0.000 0.529 75 H N 0.034 118.902 119.070 -0.336 0.000 2.495 75 H HA 0.018 4.574 4.556 0.000 0.000 0.287 75 H C 1.503 176.688 175.328 -0.238 0.000 1.033 75 H CA 0.796 56.682 56.048 -0.269 0.000 1.307 75 H CB -0.842 28.650 29.762 -0.450 0.000 1.401 75 H HN 0.660 nan 8.280 nan 0.000 0.555 76 F N 1.945 121.513 119.950 -0.636 0.000 2.146 76 F HA -0.111 4.417 4.527 0.000 0.000 0.298 76 F C 2.656 178.434 175.800 -0.037 0.000 1.096 76 F CA 1.522 59.366 58.000 -0.261 0.000 1.275 76 F CB -0.360 38.479 39.000 -0.269 0.000 1.008 76 F HN 0.112 nan 8.300 nan 0.000 0.480 77 T N -1.648 112.968 114.554 0.103 0.000 2.867 77 T HA -0.163 4.187 4.350 0.000 0.000 0.268 77 T C 1.636 176.469 174.700 0.222 0.000 1.057 77 T CA 1.299 63.496 62.100 0.162 0.000 1.136 77 T CB -0.348 68.553 68.868 0.054 0.000 0.874 77 T HN 0.251 nan 8.240 nan 0.000 0.466 78 H N 1.131 120.308 119.070 0.178 0.000 2.389 78 H HA 0.085 4.641 4.556 0.000 0.000 0.299 78 H C 2.340 177.633 175.328 -0.058 0.000 1.081 78 H CA 1.040 57.203 56.048 0.193 0.000 1.345 78 H CB -0.227 29.699 29.762 0.273 0.000 1.393 78 H HN 0.337 nan 8.280 nan 0.000 0.520 79 K N 0.811 121.111 120.400 -0.167 0.000 2.032 79 K HA -0.129 4.191 4.320 0.000 0.000 0.209 79 K C 2.300 178.762 176.600 -0.230 0.000 1.048 79 K CA 1.265 57.071 56.287 -0.801 0.000 0.927 79 K CB -0.030 32.255 32.500 -0.358 0.000 0.712 79 K HN 0.182 nan 8.250 nan 0.000 0.441 80 A N 0.712 123.589 122.820 0.095 0.000 1.858 80 A HA -0.203 4.117 4.320 0.000 0.000 0.216 80 A C 1.918 179.740 177.584 0.396 0.000 1.190 80 A CA 1.505 53.709 52.037 0.279 0.000 0.617 80 A CB -1.222 18.023 19.000 0.408 0.000 0.827 80 A HN 0.709 nan 8.150 nan 0.000 0.443 81 W N 0.332 121.653 121.300 0.035 0.000 2.342 81 W HA -0.187 4.473 4.660 0.000 0.000 0.297 81 W C 2.232 178.649 176.519 -0.169 0.000 1.213 81 W CA 1.712 58.786 57.345 -0.451 0.000 1.251 81 W CB -0.609 28.374 29.460 -0.794 0.000 1.136 81 W HN 0.643 nan 8.180 nan 0.000 0.526 82 H N -0.477 118.539 119.070 -0.090 0.000 2.423 82 H HA -0.079 4.477 4.556 0.000 0.000 0.297 82 H C 1.788 177.046 175.328 -0.117 0.000 1.075 82 H CA 1.881 57.818 56.048 -0.183 0.000 1.342 82 H CB -0.360 29.321 29.762 -0.135 0.000 1.395 82 H HN 0.175 nan 8.280 nan 0.000 0.530 83 S N -0.776 114.963 115.700 0.064 0.000 2.614 83 S HA 0.088 4.558 4.470 0.000 0.000 0.230 83 S C 1.553 176.181 174.600 0.046 0.000 0.952 83 S CA 0.253 58.488 58.200 0.058 0.000 0.949 83 S CB 0.224 63.481 63.200 0.095 0.000 0.786 83 S HN 0.258 nan 8.310 nan 0.000 0.478 84 S N 0.451 116.174 115.700 0.038 0.000 2.619 84 S HA 0.348 4.818 4.470 0.000 0.000 0.238 84 S C 0.428 175.041 174.600 0.022 0.000 1.068 84 S CA 0.045 58.313 58.200 0.113 0.000 0.926 84 S CB 0.364 63.780 63.200 0.359 0.000 0.864 84 S HN 0.455 nan 8.310 nan 0.000 0.493 85 S N 1.075 116.683 115.700 -0.153 0.000 2.449 85 S HA 0.415 4.885 4.470 0.000 0.000 0.310 85 S C 0.551 174.988 174.600 -0.272 0.000 1.096 85 S CA -0.459 57.603 58.200 -0.230 0.000 1.095 85 S CB 1.537 64.457 63.200 -0.466 0.000 1.007 85 S HN 0.483 nan 8.310 nan 0.000 0.474 86 E N 3.010 123.101 120.200 -0.181 0.000 2.118 86 E HA -0.141 4.209 4.350 0.000 0.000 0.195 86 E C 1.225 177.686 176.600 -0.231 0.000 0.992 86 E CA 1.952 58.248 56.400 -0.174 0.000 0.804 86 E CB -0.065 29.570 29.700 -0.108 0.000 0.741 86 E HN 0.807 nan 8.360 nan 0.000 0.458 87 T N 1.204 115.606 114.554 -0.253 0.000 2.732 87 T HA -0.085 4.265 4.350 0.000 0.000 0.261 87 T C 1.778 176.235 174.700 -0.405 0.000 1.040 87 T CA 0.992 62.926 62.100 -0.277 0.000 1.145 87 T CB -0.066 68.656 68.868 -0.244 0.000 0.866 87 T HN 0.146 nan 8.240 nan 0.000 0.427 88 I N 1.972 122.192 120.570 -0.583 0.000 2.454 88 I HA -0.081 4.089 4.170 0.000 0.000 0.254 88 I C 2.750 178.418 176.117 -0.748 0.000 1.156 88 I CA 0.726 61.578 61.300 -0.747 0.000 1.433 88 I CB -1.593 35.703 38.000 -1.173 0.000 1.082 88 I HN 0.181 nan 8.210 nan 0.000 0.432 89 A N 0.876 123.257 122.820 -0.732 0.000 2.119 89 A HA -0.144 4.176 4.320 0.000 0.000 0.217 89 A C 2.140 179.416 177.584 -0.512 0.000 1.153 89 A CA 0.829 52.326 52.037 -0.900 0.000 0.692 89 A CB -0.425 18.282 19.000 -0.488 0.000 0.799 89 A HN 0.427 nan 8.150 nan 0.000 0.458 90 K N -0.338 119.845 120.400 -0.362 0.000 2.432 90 K HA 0.138 4.458 4.320 0.000 0.000 0.196 90 K C -0.147 176.319 176.600 -0.224 0.000 1.038 90 K CA 0.225 56.378 56.287 -0.224 0.000 0.986 90 K CB -0.078 32.309 32.500 -0.189 0.000 0.782 90 K HN 0.465 nan 8.250 nan 0.000 0.485 91 I N 2.644 123.030 120.570 -0.306 0.000 2.517 91 I HA -0.045 4.125 4.170 0.000 0.000 0.285 91 I C 1.125 177.017 176.117 -0.374 0.000 1.106 91 I CA 0.237 61.228 61.300 -0.515 0.000 1.402 91 I CB 0.703 38.273 38.000 -0.716 0.000 1.399 91 I HN 0.013 nan 8.210 nan 0.000 0.535 92 K N 5.895 125.980 120.400 -0.524 0.000 2.358 92 K HA 0.107 4.427 4.320 0.000 0.000 0.200 92 K C -0.245 176.075 176.600 -0.465 0.000 1.030 92 K CA 0.071 56.162 56.287 -0.326 0.000 1.097 92 K CB 0.277 32.757 32.500 -0.034 0.000 0.862 92 K HN 0.548 nan 8.250 nan 0.000 0.534 93 Y N 0.262 120.172 120.300 -0.650 0.000 2.374 93 Y HA 0.622 5.172 4.550 0.000 0.000 0.322 93 Y C 0.305 176.001 175.900 -0.340 0.000 1.275 93 Y CA -2.170 55.540 58.100 -0.650 0.000 1.307 93 Y CB 0.202 38.114 38.460 -0.913 0.000 1.282 93 Y HN -0.090 nan 8.280 nan 0.000 0.509 94 A N 3.268 126.079 122.820 -0.014 0.000 2.511 94 A HA 0.360 4.680 4.320 0.000 0.000 0.242 94 A C -0.260 177.439 177.584 0.192 0.000 1.069 94 A CA -0.277 51.800 52.037 0.068 0.000 0.763 94 A CB -0.456 18.638 19.000 0.157 0.000 1.001 94 A HN 0.833 nan 8.150 nan 0.000 0.498 95 M N 3.820 123.522 119.600 0.169 0.000 2.027 95 M HA 0.305 4.785 4.480 0.000 0.000 0.329 95 M C -0.791 175.624 176.300 0.191 0.000 0.971 95 M CA 0.153 55.528 55.300 0.125 0.000 0.933 95 M CB 0.572 33.195 32.600 0.038 0.000 1.392 95 M HN 0.551 nan 8.290 nan 0.000 0.394 96 I N 1.802 122.488 120.570 0.193 0.000 2.529 96 I HA 0.281 4.452 4.170 0.000 0.000 0.284 96 I C 0.975 177.297 176.117 0.343 0.000 1.082 96 I CA -0.152 61.286 61.300 0.229 0.000 1.406 96 I CB 0.961 39.044 38.000 0.138 0.000 1.405 96 I HN 0.640 nan 8.210 nan 0.000 0.548 97 G N 3.114 112.094 108.800 0.300 0.000 2.372 97 G HA2 0.375 4.335 3.960 0.000 0.000 0.323 97 G HA3 0.375 4.335 3.960 0.000 0.000 0.323 97 G C -0.936 174.035 174.900 0.117 0.000 1.152 97 G CA -0.140 45.095 45.100 0.225 0.000 0.906 97 G HN 0.662 nan 8.290 nan 0.000 0.460 98 D N 2.358 122.813 120.400 0.091 0.000 2.613 98 D HA 0.295 4.935 4.640 0.000 0.000 0.312 98 D C -1.179 175.151 176.300 0.051 0.000 1.202 98 D CA -1.640 52.403 54.000 0.072 0.000 0.825 98 D CB 1.528 42.380 40.800 0.086 0.000 1.113 98 D HN 0.181 nan 8.370 nan 0.000 0.502 99 P HA -0.100 nan 4.420 nan 0.000 0.223 99 P C 1.168 178.486 177.300 0.030 0.000 1.151 99 P CA 0.935 64.054 63.100 0.032 0.000 0.787 99 P CB 0.083 31.808 31.700 0.041 0.000 0.788 100 T N -5.211 109.364 114.554 0.035 0.000 3.088 100 T HA 0.263 4.613 4.350 0.000 0.000 0.259 100 T C 1.722 176.438 174.700 0.025 0.000 1.122 100 T CA 0.827 62.944 62.100 0.029 0.000 1.095 100 T CB -0.978 67.909 68.868 0.031 0.000 0.930 100 T HN 0.218 nan 8.240 nan 0.000 0.508 101 G N 0.942 109.762 108.800 0.033 0.000 2.184 101 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 101 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 101 G C 1.277 176.196 174.900 0.032 0.000 0.975 101 G CA 0.497 45.615 45.100 0.031 0.000 0.642 101 G HN 1.064 nan 8.290 nan 0.000 0.536 102 A N 0.274 123.115 122.820 0.036 0.000 1.865 102 A HA 0.105 4.425 4.320 0.000 0.000 0.217 102 A C 2.415 180.023 177.584 0.040 0.000 1.191 102 A CA 2.045 54.101 52.037 0.032 0.000 0.623 102 A CB -0.484 18.541 19.000 0.042 0.000 0.826 102 A HN 1.021 nan 8.150 nan 0.000 0.444 103 L N -0.488 120.775 121.223 0.067 0.000 2.012 103 L HA -0.201 4.140 4.340 0.000 0.000 0.210 103 L C 2.670 179.641 176.870 0.168 0.000 1.073 103 L CA 2.409 57.286 54.840 0.062 0.000 0.748 103 L CB -0.783 41.277 42.059 0.001 0.000 0.891 103 L HN 0.460 nan 8.230 nan 0.000 0.431 104 T N -0.705 113.954 114.554 0.175 0.000 2.746 104 T HA -0.209 4.141 4.350 0.000 0.000 0.267 104 T C 1.902 176.555 174.700 -0.079 0.000 1.039 104 T CA 1.271 63.408 62.100 0.062 0.000 1.142 104 T CB -0.195 68.705 68.868 0.053 0.000 0.866 104 T HN 0.364 nan 8.240 nan 0.000 0.444 105 R N 0.906 121.384 120.500 -0.038 0.000 2.148 105 R HA 0.061 4.401 4.340 0.000 0.000 0.223 105 R C 2.274 178.513 176.300 -0.102 0.000 1.088 105 R CA 0.708 56.767 56.100 -0.068 0.000 0.985 105 R CB -0.196 30.077 30.300 -0.045 0.000 0.880 105 R HN 0.300 nan 8.270 nan 0.000 0.451 106 N N 0.381 119.018 118.700 -0.105 0.000 2.205 106 N HA -0.151 4.589 4.740 0.000 0.000 0.186 106 N C 0.804 176.066 175.510 -0.412 0.000 1.015 106 N CA 1.296 54.207 53.050 -0.231 0.000 0.862 106 N CB -0.113 38.219 38.487 -0.258 0.000 0.986 106 N HN 0.149 nan 8.380 nan 0.000 0.429 107 F N 0.380 120.095 119.950 -0.392 0.000 2.660 107 F HA 0.094 4.621 4.527 0.000 0.000 0.302 107 F C 0.493 176.059 175.800 -0.390 0.000 1.103 107 F CA -0.468 57.181 58.000 -0.585 0.000 1.340 107 F CB -0.140 38.234 39.000 -1.043 0.000 1.048 107 F HN -0.103 nan 8.300 nan 0.000 0.551 108 D N 1.345 121.665 120.400 -0.134 0.000 2.702 108 D HA -0.331 4.309 4.640 0.000 0.000 0.233 108 D C 0.557 176.815 176.300 -0.070 0.000 1.164 108 D CA 0.796 54.746 54.000 -0.083 0.000 0.638 108 D CB -1.265 39.505 40.800 -0.051 0.000 1.041 108 D HN 0.471 nan 8.370 nan 0.000 0.422 109 N N -0.509 118.099 118.700 -0.153 0.000 2.275 109 N HA 0.087 4.827 4.740 0.000 0.000 0.236 109 N C -0.126 175.286 175.510 -0.164 0.000 1.154 109 N CA -0.578 52.358 53.050 -0.190 0.000 0.866 109 N CB 0.104 38.326 38.487 -0.443 0.000 1.093 109 N HN 0.193 nan 8.380 nan 0.000 0.515 110 M N 1.559 121.096 119.600 -0.106 0.000 2.188 110 M HA 0.253 4.733 4.480 0.000 0.000 0.357 110 M C -0.426 175.848 176.300 -0.044 0.000 1.204 110 M CA -0.153 55.107 55.300 -0.067 0.000 1.095 110 M CB 0.646 33.217 32.600 -0.049 0.000 1.604 110 M HN -0.105 nan 8.290 nan 0.000 0.464 111 R N 3.955 124.436 120.500 -0.032 0.000 2.408 111 R HA 0.129 4.469 4.340 0.000 0.000 0.308 111 R C 0.431 176.721 176.300 -0.018 0.000 1.210 111 R CA -0.415 55.672 56.100 -0.021 0.000 1.115 111 R CB 0.116 30.408 30.300 -0.014 0.000 1.127 111 R HN 0.689 nan 8.270 nan 0.000 0.523 112 E N 1.341 121.530 120.200 -0.018 0.000 2.273 112 E HA -0.216 4.134 4.350 0.000 0.000 0.198 112 E C 0.578 177.171 176.600 -0.011 0.000 1.002 112 E CA 1.279 57.669 56.400 -0.015 0.000 0.828 112 E CB 0.246 29.937 29.700 -0.015 0.000 0.747 112 E HN 0.505 nan 8.360 nan 0.000 0.491 113 D N 0.557 120.951 120.400 -0.010 0.000 2.149 113 D HA -0.087 4.553 4.640 0.000 0.000 0.201 113 D C 1.419 177.714 176.300 -0.008 0.000 0.972 113 D CA 0.877 54.873 54.000 -0.008 0.000 0.835 113 D CB 0.093 40.889 40.800 -0.006 0.000 0.966 113 D HN 0.357 nan 8.370 nan 0.000 0.476 114 E N -0.921 119.274 120.200 -0.008 0.000 2.460 114 E HA 0.252 4.602 4.350 0.000 0.000 0.200 114 E C 1.171 177.765 176.600 -0.011 0.000 1.011 114 E CA 0.404 56.798 56.400 -0.009 0.000 0.912 114 E CB 0.791 30.487 29.700 -0.007 0.000 0.953 114 E HN 0.169 nan 8.360 nan 0.000 0.494 115 G N 1.840 110.634 108.800 -0.011 0.000 2.168 115 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 115 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 115 G C 0.048 174.941 174.900 -0.012 0.000 0.997 115 G CA 0.507 45.600 45.100 -0.011 0.000 0.708 115 G HN 0.153 nan 8.290 nan 0.000 0.520 116 L N -0.661 120.555 121.223 -0.012 0.000 2.323 116 L HA 0.863 5.204 4.340 0.000 0.000 0.265 116 L C 0.707 177.571 176.870 -0.010 0.000 1.012 116 L CA -0.893 53.940 54.840 -0.013 0.000 0.820 116 L CB 1.950 44.003 42.059 -0.011 0.000 1.334 116 L HN 0.220 nan 8.230 nan 0.000 0.427 117 A N 0.446 123.265 122.820 -0.002 0.000 2.340 117 A HA 0.338 4.658 4.320 0.000 0.000 0.268 117 A C -0.420 177.166 177.584 0.003 0.000 1.100 117 A CA -0.470 51.566 52.037 -0.002 0.000 0.803 117 A CB 0.196 19.251 19.000 0.091 0.000 1.043 117 A HN 0.721 nan 8.150 nan 0.000 0.488 118 D N 0.293 120.674 120.400 -0.032 0.000 2.358 118 D HA 0.164 4.805 4.640 0.000 0.000 0.244 118 D C 0.007 176.311 176.300 0.006 0.000 1.163 118 D CA 0.190 54.180 54.000 -0.017 0.000 0.945 118 D CB 0.550 41.326 40.800 -0.040 0.000 1.152 118 D HN 0.432 nan 8.370 nan 0.000 0.451 119 R N 0.631 121.131 120.500 -0.001 0.000 2.609 119 R HA 0.423 4.763 4.340 0.000 0.000 0.271 119 R C -0.315 175.920 176.300 -0.108 0.000 1.403 119 R CA -0.222 55.862 56.100 -0.026 0.000 1.138 119 R CB 0.223 30.519 30.300 -0.007 0.000 1.142 119 R HN 0.213 nan 8.270 nan 0.000 0.559 120 A N 1.520 124.280 122.820 -0.101 0.000 2.401 120 A HA 0.643 4.964 4.320 0.000 0.000 0.310 120 A C -0.495 176.978 177.584 -0.186 0.000 1.075 120 A CA -0.642 51.281 52.037 -0.190 0.000 0.746 120 A CB 1.912 20.817 19.000 -0.159 0.000 1.277 120 A HN 0.354 nan 8.150 nan 0.000 0.425 121 T N 1.498 115.834 114.554 -0.362 0.000 2.841 121 T HA 0.676 5.026 4.350 0.000 0.000 0.283 121 T C -1.269 173.244 174.700 -0.311 0.000 1.000 121 T CA 0.080 62.074 62.100 -0.178 0.000 0.977 121 T CB 0.444 69.245 68.868 -0.112 0.000 0.979 121 T HN 0.348 nan 8.240 nan 0.000 0.446 122 F N 1.293 121.344 119.950 0.168 0.000 2.529 122 F HA 0.592 5.119 4.527 0.000 0.000 0.320 122 F C -0.244 175.738 175.800 0.305 0.000 1.118 122 F CA -1.085 57.053 58.000 0.229 0.000 0.915 122 F CB 1.710 40.862 39.000 0.253 0.000 1.161 122 F HN 0.176 nan 8.300 nan 0.000 0.445 123 V N 4.389 124.568 119.914 0.442 0.000 2.370 123 V HA 0.530 4.650 4.120 0.000 0.000 0.283 123 V C -0.537 175.822 176.094 0.442 0.000 1.023 123 V CA -0.725 61.829 62.300 0.422 0.000 0.857 123 V CB 1.535 33.563 31.823 0.342 0.000 0.985 123 V HN 0.525 nan 8.190 nan 0.000 0.443 124 V N 4.709 124.893 119.914 0.451 0.000 2.495 124 V HA 0.445 4.565 4.120 0.000 0.000 0.298 124 V C -0.223 175.915 176.094 0.072 0.000 1.031 124 V CA -0.842 61.640 62.300 0.304 0.000 0.871 124 V CB 1.967 34.031 31.823 0.401 0.000 0.988 124 V HN 1.008 nan 8.190 nan 0.000 0.432 125 D N 5.084 125.328 120.400 -0.259 0.000 2.423 125 D HA 0.322 4.962 4.640 0.000 0.000 0.255 125 D C -2.073 173.846 176.300 -0.636 0.000 1.174 125 D CA -2.290 51.110 54.000 -1.000 0.000 1.008 125 D CB 0.688 40.863 40.800 -1.042 0.000 1.101 125 D HN 0.173 nan 8.370 nan 0.000 0.516 126 P HA -0.145 nan 4.420 nan 0.000 0.218 126 P C 0.633 177.818 177.300 -0.192 0.000 1.146 126 P CA 1.554 64.441 63.100 -0.355 0.000 0.813 126 P CB 0.121 31.640 31.700 -0.303 0.000 0.778 127 Q N -2.107 117.573 119.800 -0.199 0.000 2.360 127 Q HA 0.315 4.655 4.340 0.000 0.000 0.202 127 Q C 1.411 177.364 176.000 -0.079 0.000 0.915 127 Q CA 0.759 56.495 55.803 -0.111 0.000 0.943 127 Q CB -0.520 28.161 28.738 -0.095 0.000 1.064 127 Q HN 0.189 nan 8.270 nan 0.000 0.511 128 G N -0.208 108.545 108.800 -0.078 0.000 2.157 128 G HA2 -0.207 3.753 3.960 0.000 0.000 0.239 128 G HA3 -0.207 3.753 3.960 0.000 0.000 0.239 128 G C -0.062 174.826 174.900 -0.021 0.000 0.982 128 G CA -0.259 44.827 45.100 -0.023 0.000 0.650 128 G HN 0.230 nan 8.290 nan 0.000 0.527 129 I N 1.703 122.249 120.570 -0.039 0.000 2.441 129 I HA 0.341 4.511 4.170 0.000 0.000 0.287 129 I C 1.252 177.403 176.117 0.057 0.000 1.049 129 I CA -1.300 59.997 61.300 -0.005 0.000 1.381 129 I CB 0.816 38.808 38.000 -0.014 0.000 1.409 129 I HN 0.039 nan 8.210 nan 0.000 0.523 130 I N 6.492 127.122 120.570 0.101 0.000 2.517 130 I HA 0.000 4.170 4.170 0.000 0.000 0.285 130 I C 1.187 177.414 176.117 0.184 0.000 1.106 130 I CA 0.077 61.499 61.300 0.204 0.000 1.402 130 I CB 0.565 38.713 38.000 0.246 0.000 1.399 130 I HN 0.549 nan 8.210 nan 0.000 0.535 131 Q N 5.321 125.256 119.800 0.224 0.000 2.246 131 Q HA 0.399 4.739 4.340 0.000 0.000 0.222 131 Q C -0.084 176.029 176.000 0.188 0.000 0.851 131 Q CA 0.080 56.007 55.803 0.207 0.000 0.945 131 Q CB 1.513 30.417 28.738 0.276 0.000 1.122 131 Q HN 0.756 nan 8.270 nan 0.000 0.508 132 A N 0.816 123.754 122.820 0.197 0.000 2.513 132 A HA 0.686 5.006 4.320 0.000 0.000 0.296 132 A C -1.226 176.405 177.584 0.078 0.000 1.052 132 A CA -0.552 51.562 52.037 0.128 0.000 0.714 132 A CB 1.059 20.134 19.000 0.124 0.000 1.279 132 A HN 0.116 nan 8.150 nan 0.000 0.397 133 I N 0.959 121.516 120.570 -0.021 0.000 2.608 133 I HA 0.630 4.800 4.170 0.000 0.000 0.295 133 I C -0.344 175.645 176.117 -0.213 0.000 1.049 133 I CA -0.429 60.741 61.300 -0.216 0.000 1.063 133 I CB 2.420 40.320 38.000 -0.165 0.000 1.248 133 I HN 0.824 nan 8.210 nan 0.000 0.424 134 E N 4.889 124.892 120.200 -0.328 0.000 2.291 134 E HA 0.650 5.000 4.350 0.000 0.000 0.276 134 E C -2.068 174.378 176.600 -0.256 0.000 0.896 134 E CA -0.503 55.769 56.400 -0.213 0.000 0.774 134 E CB 2.690 32.305 29.700 -0.142 0.000 1.227 134 E HN 0.374 nan 8.360 nan 0.000 0.413 135 V N 2.427 122.239 119.914 -0.170 0.000 2.841 135 V HA 0.640 4.760 4.120 0.000 0.000 0.310 135 V C -0.437 175.606 176.094 -0.086 0.000 1.090 135 V CA -0.656 61.558 62.300 -0.143 0.000 0.930 135 V CB 1.975 33.723 31.823 -0.124 0.000 1.014 135 V HN 0.869 nan 8.190 nan 0.000 0.425 136 T N 0.414 114.927 114.554 -0.067 0.000 2.900 136 T HA 0.867 5.217 4.350 0.000 0.000 0.303 136 T C -0.283 174.406 174.700 -0.018 0.000 1.142 136 T CA -0.312 61.767 62.100 -0.036 0.000 1.007 136 T CB 1.939 70.792 68.868 -0.026 0.000 1.156 136 T HN 1.218 nan 8.240 nan 0.000 0.490 137 A N 0.925 123.741 122.820 -0.006 0.000 2.313 137 A HA 0.615 4.935 4.320 0.000 0.000 0.261 137 A C 0.375 177.970 177.584 0.018 0.000 1.090 137 A CA -0.467 51.573 52.037 0.005 0.000 0.807 137 A CB -0.194 18.809 19.000 0.006 0.000 1.055 137 A HN 0.961 nan 8.150 nan 0.000 0.492 138 E N -0.346 119.870 120.200 0.027 0.000 2.529 138 E HA 0.339 4.689 4.350 0.000 0.000 0.259 138 E C 1.241 177.866 176.600 0.042 0.000 0.966 138 E CA 1.929 58.354 56.400 0.042 0.000 0.937 138 E CB 0.001 29.728 29.700 0.045 0.000 0.923 138 E HN 1.472 nan 8.360 nan 0.000 0.468 139 G N 3.659 112.490 108.800 0.052 0.000 2.258 139 G HA2 -0.269 3.692 3.960 0.000 0.000 0.233 139 G HA3 -0.269 3.692 3.960 0.000 0.000 0.233 139 G C 0.238 175.163 174.900 0.042 0.000 1.006 139 G CA 0.035 45.164 45.100 0.049 0.000 0.620 139 G HN 0.503 nan 8.290 nan 0.000 0.511 140 I N 2.634 123.225 120.570 0.034 0.000 2.297 140 I HA 0.541 4.711 4.170 0.000 0.000 0.291 140 I C 1.175 177.311 176.117 0.033 0.000 1.033 140 I CA -0.181 61.136 61.300 0.027 0.000 1.253 140 I CB 1.341 39.350 38.000 0.015 0.000 1.396 140 I HN 0.182 nan 8.210 nan 0.000 0.476 141 G N 5.724 114.548 108.800 0.040 0.000 2.444 141 G HA2 0.462 4.422 3.960 0.000 0.000 0.268 141 G HA3 0.462 4.422 3.960 0.000 0.000 0.268 141 G C -0.255 174.675 174.900 0.050 0.000 1.203 141 G CA -0.661 44.472 45.100 0.055 0.000 0.835 141 G HN 0.558 nan 8.290 nan 0.000 0.543 142 R N 0.771 121.317 120.500 0.078 0.000 2.254 142 R HA 0.188 4.528 4.340 0.000 0.000 0.318 142 R C -0.947 175.408 176.300 0.090 0.000 1.031 142 R CA -0.641 55.507 56.100 0.080 0.000 0.905 142 R CB 1.353 31.719 30.300 0.109 0.000 1.050 142 R HN 0.478 nan 8.270 nan 0.000 0.456 143 D N 2.411 122.840 120.400 0.049 0.000 2.380 143 D HA 0.151 4.791 4.640 0.000 0.000 0.230 143 D C 0.873 177.165 176.300 -0.014 0.000 1.154 143 D CA -0.191 53.823 54.000 0.022 0.000 0.859 143 D CB 1.439 42.244 40.800 0.008 0.000 1.045 143 D HN 0.593 nan 8.370 nan 0.000 0.495 144 A N 3.100 125.891 122.820 -0.048 0.000 1.986 144 A HA -0.185 4.135 4.320 0.000 0.000 0.220 144 A C 2.193 179.570 177.584 -0.345 0.000 1.171 144 A CA 1.680 53.600 52.037 -0.194 0.000 0.640 144 A CB -0.281 18.557 19.000 -0.270 0.000 0.811 144 A HN 0.570 nan 8.150 nan 0.000 0.451 145 S N -0.356 115.194 115.700 -0.250 0.000 2.368 145 S HA -0.182 4.288 4.470 0.000 0.000 0.225 145 S C 1.754 176.292 174.600 -0.104 0.000 1.030 145 S CA 1.536 59.632 58.200 -0.173 0.000 0.999 145 S CB -0.442 62.737 63.200 -0.036 0.000 0.844 145 S HN 0.772 nan 8.310 nan 0.000 0.459 146 D N 0.983 121.344 120.400 -0.065 0.000 2.144 146 D HA -0.079 4.561 4.640 0.000 0.000 0.199 146 D C 1.875 178.153 176.300 -0.037 0.000 0.984 146 D CA 0.547 54.525 54.000 -0.036 0.000 0.834 146 D CB -0.238 40.552 40.800 -0.018 0.000 0.955 146 D HN 0.205 nan 8.370 nan 0.000 0.465 147 L N 0.221 121.418 121.223 -0.045 0.000 2.012 147 L HA -0.078 4.262 4.340 0.000 0.000 0.210 147 L C 2.129 178.973 176.870 -0.043 0.000 1.073 147 L CA 1.520 56.347 54.840 -0.023 0.000 0.748 147 L CB -0.679 41.377 42.059 -0.005 0.000 0.891 147 L HN 0.208 nan 8.230 nan 0.000 0.431 148 L N -0.544 120.623 121.223 -0.093 0.000 2.042 148 L HA -0.253 4.087 4.340 0.000 0.000 0.210 148 L C 2.890 179.728 176.870 -0.054 0.000 1.076 148 L CA 1.785 56.578 54.840 -0.078 0.000 0.749 148 L CB -0.370 41.634 42.059 -0.090 0.000 0.893 148 L HN 0.399 nan 8.230 nan 0.000 0.432 149 R N 0.192 120.664 120.500 -0.046 0.000 2.081 149 R HA -0.209 4.132 4.340 0.000 0.000 0.235 149 R C 2.259 178.541 176.300 -0.031 0.000 1.131 149 R CA 1.579 57.658 56.100 -0.036 0.000 0.960 149 R CB -0.031 30.251 30.300 -0.030 0.000 0.856 149 R HN 0.294 nan 8.270 nan 0.000 0.436 150 K N 0.272 120.659 120.400 -0.020 0.000 2.026 150 K HA -0.099 4.221 4.320 0.000 0.000 0.208 150 K C 2.146 178.739 176.600 -0.013 0.000 1.048 150 K CA 1.740 58.027 56.287 -0.000 0.000 0.929 150 K CB -0.178 32.334 32.500 0.020 0.000 0.713 150 K HN 0.196 nan 8.250 nan 0.000 0.439 151 I N 1.522 122.069 120.570 -0.038 0.000 2.151 151 I HA -0.353 3.817 4.170 0.000 0.000 0.243 151 I C 2.177 178.165 176.117 -0.215 0.000 1.080 151 I CA 1.493 62.721 61.300 -0.119 0.000 1.339 151 I CB -0.235 37.701 38.000 -0.107 0.000 1.039 151 I HN 0.167 nan 8.210 nan 0.000 0.409 152 K N 0.756 121.076 120.400 -0.133 0.000 2.057 152 K HA -0.156 4.164 4.320 0.000 0.000 0.207 152 K C 2.271 178.848 176.600 -0.039 0.000 1.049 152 K CA 1.562 57.786 56.287 -0.106 0.000 0.931 152 K CB -0.305 32.161 32.500 -0.056 0.000 0.714 152 K HN 0.328 nan 8.250 nan 0.000 0.440 153 A N 1.646 124.458 122.820 -0.015 0.000 1.933 153 A HA -0.113 4.207 4.320 0.000 0.000 0.218 153 A C 2.398 180.042 177.584 0.101 0.000 1.175 153 A CA 1.804 53.869 52.037 0.046 0.000 0.628 153 A CB -0.642 18.368 19.000 0.018 0.000 0.814 153 A HN 0.337 nan 8.150 nan 0.000 0.444 154 A N -0.635 122.206 122.820 0.034 0.000 1.877 154 A HA -0.237 4.083 4.320 0.000 0.000 0.216 154 A C 2.131 179.752 177.584 0.061 0.000 1.186 154 A CA 1.718 53.815 52.037 0.099 0.000 0.620 154 A CB -0.622 18.447 19.000 0.115 0.000 0.822 154 A HN 0.647 nan 8.150 nan 0.000 0.443 155 Q N -2.203 117.446 119.800 -0.252 0.000 2.124 155 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 155 Q C 1.979 177.996 176.000 0.028 0.000 0.977 155 Q CA 1.695 57.362 55.803 -0.227 0.000 0.850 155 Q CB -0.325 28.139 28.738 -0.457 0.000 0.901 155 Q HN 0.842 nan 8.270 nan 0.000 0.429 156 Y N 1.063 121.361 120.300 -0.003 0.000 2.114 156 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 156 Y C 2.241 178.238 175.900 0.161 0.000 1.143 156 Y CA 1.750 59.917 58.100 0.112 0.000 1.135 156 Y CB -0.248 38.272 38.460 0.100 0.000 0.980 156 Y HN 0.037 nan 8.280 nan 0.000 0.499 157 V N -0.993 119.100 119.914 0.299 0.000 2.626 157 V HA -0.130 3.990 4.120 0.000 0.000 0.252 157 V C 2.232 178.382 176.094 0.093 0.000 1.067 157 V CA 1.584 64.012 62.300 0.214 0.000 1.081 157 V CB -1.707 30.253 31.823 0.228 0.000 0.686 157 V HN 0.444 nan 8.190 nan 0.000 0.468 158 A N 0.712 123.604 122.820 0.119 0.000 1.933 158 A HA 0.128 4.448 4.320 0.000 0.000 0.218 158 A C 2.446 180.007 177.584 -0.038 0.000 1.175 158 A CA 2.190 54.292 52.037 0.109 0.000 0.628 158 A CB -0.904 18.261 19.000 0.276 0.000 0.814 158 A HN 0.977 nan 8.150 nan 0.000 0.444 159 A N -1.672 121.035 122.820 -0.189 0.000 1.975 159 A HA 0.046 4.367 4.320 0.000 0.000 0.215 159 A C 1.006 178.148 177.584 -0.736 0.000 1.170 159 A CA 0.618 52.369 52.037 -0.476 0.000 0.656 159 A CB -0.261 18.353 19.000 -0.643 0.000 0.821 159 A HN 0.575 nan 8.150 nan 0.000 0.449 160 H N -0.153 118.769 119.070 -0.246 0.000 2.418 160 H HA 0.309 4.865 4.556 0.000 0.000 0.238 160 H C -2.859 172.442 175.328 -0.045 0.000 1.403 160 H CA -2.242 53.691 56.048 -0.191 0.000 1.419 160 H CB -0.209 29.330 29.762 -0.372 0.000 1.463 160 H HN 0.232 nan 8.280 nan 0.000 0.515 161 P HA 0.023 nan 4.420 nan 0.000 0.268 161 P C 1.030 178.376 177.300 0.076 0.000 1.205 161 P CA 0.497 63.632 63.100 0.058 0.000 0.771 161 P CB 0.666 32.384 31.700 0.029 0.000 0.858 162 G N 1.821 110.667 108.800 0.076 0.000 2.379 162 G HA2 -0.318 3.642 3.960 0.000 0.000 0.297 162 G HA3 -0.318 3.642 3.960 0.000 0.000 0.297 162 G C 0.161 175.108 174.900 0.078 0.000 1.004 162 G CA 0.057 45.199 45.100 0.069 0.000 0.921 162 G HN 0.613 nan 8.290 nan 0.000 0.511 163 E N 0.012 120.276 120.200 0.108 0.000 1.939 163 E HA 0.372 4.722 4.350 0.000 0.000 0.259 163 E C 1.292 177.939 176.600 0.078 0.000 1.259 163 E CA -0.411 56.054 56.400 0.110 0.000 0.971 163 E CB 0.218 30.022 29.700 0.175 0.000 1.055 163 E HN 0.283 nan 8.360 nan 0.000 0.420 164 V N 3.338 123.286 119.914 0.057 0.000 3.524 164 V HA -0.206 3.914 4.120 0.000 0.000 0.303 164 V C 0.666 176.781 176.094 0.035 0.000 1.130 164 V CA -0.398 61.926 62.300 0.041 0.000 1.225 164 V CB 0.663 32.505 31.823 0.032 0.000 1.056 164 V HN 0.792 nan 8.190 nan 0.000 0.495 165 C N 4.643 123.958 119.300 0.025 0.000 2.482 165 C HA 0.494 4.954 4.460 0.000 0.000 0.378 165 C C -0.821 174.176 174.990 0.012 0.000 1.284 165 C CA -1.568 57.460 59.018 0.016 0.000 1.826 165 C CB -0.551 27.196 27.740 0.012 0.000 2.473 165 C HN 0.931 nan 8.230 nan 0.000 0.562 166 P HA 0.000 nan 4.420 nan 0.000 0.216 166 P CA 0.000 63.102 63.100 0.004 0.000 0.800 166 P CB 0.000 31.698 31.700 -0.003 0.000 0.726