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 2b06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRSQLTILT NICLIEDLET QRVVMQYRAX XXXXWSGYAF PGGHVENDEA DATA SEQUENCE FAESVIREIY EETGLTIQNP QLVGIKNWPL DTGGRYIVIC YKATEFSGTL DATA SEQUENCE QSSEEGEVSW VQKDQIPNLN LAYDMLPLME MMEAPDKSEF FYPRRTEDDW DATA SEQUENCE EKKIF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 S N 1.651 117.368 115.700 0.028 0.000 2.603 2 S HA 0.264 4.735 4.470 0.001 0.000 0.268 2 S C 0.828 175.454 174.600 0.044 0.000 1.317 2 S CA -0.144 58.078 58.200 0.036 0.000 1.012 2 S CB 1.147 64.369 63.200 0.037 0.000 0.926 2 S HN 0.555 nan 8.310 nan 0.000 0.539 3 R N 0.806 121.339 120.500 0.054 0.000 2.193 3 R HA -0.080 4.261 4.340 0.001 0.000 0.229 3 R C 1.645 177.996 176.300 0.085 0.000 1.110 3 R CA 1.646 57.789 56.100 0.070 0.000 0.988 3 R CB -1.003 29.347 30.300 0.083 0.000 0.871 3 R HN 0.737 nan 8.270 nan 0.000 0.458 4 S N -0.029 115.719 115.700 0.081 0.000 2.603 4 S HA 0.007 4.478 4.470 0.001 0.000 0.220 4 S C 1.433 176.075 174.600 0.070 0.000 0.967 4 S CA 0.106 58.360 58.200 0.089 0.000 0.920 4 S CB 0.251 63.501 63.200 0.083 0.000 0.773 4 S HN 0.489 nan 8.310 nan 0.000 0.529 5 Q N 0.231 120.063 119.800 0.055 0.000 2.384 5 Q HA 0.365 4.706 4.340 0.001 0.000 0.207 5 Q C -0.048 175.972 176.000 0.035 0.000 0.904 5 Q CA -0.021 55.807 55.803 0.042 0.000 0.933 5 Q CB 0.186 28.944 28.738 0.033 0.000 1.077 5 Q HN 0.541 nan 8.270 nan 0.000 0.522 6 L N 0.962 122.208 121.223 0.038 0.000 2.418 6 L HA 0.207 4.548 4.340 0.001 0.000 0.265 6 L C 0.128 176.999 176.870 0.002 0.000 1.143 6 L CA -0.137 54.716 54.840 0.022 0.000 0.809 6 L CB 1.035 43.111 42.059 0.027 0.000 1.124 6 L HN -0.135 nan 8.230 nan 0.000 0.456 7 T N 3.612 118.155 114.554 -0.017 0.000 2.743 7 T HA 0.466 4.816 4.350 0.001 0.000 0.292 7 T C -0.107 174.535 174.700 -0.097 0.000 0.972 7 T CA -0.351 61.718 62.100 -0.053 0.000 0.967 7 T CB 0.529 69.380 68.868 -0.028 0.000 0.926 7 T HN 0.151 nan 8.240 nan 0.000 0.459 8 I N 4.691 125.128 120.570 -0.222 0.000 2.336 8 I HA 0.372 4.542 4.170 0.001 0.000 0.292 8 I C -0.103 175.777 176.117 -0.394 0.000 0.991 8 I CA -0.898 60.197 61.300 -0.342 0.000 1.227 8 I CB 1.131 38.741 38.000 -0.651 0.000 1.366 8 I HN 0.498 nan 8.210 nan 0.000 0.466 9 L N 6.737 127.841 121.223 -0.198 0.000 2.280 9 L HA 0.541 4.881 4.340 0.001 0.000 0.287 9 L C 0.400 177.188 176.870 -0.138 0.000 1.023 9 L CA -0.256 54.526 54.840 -0.095 0.000 0.819 9 L CB 1.587 43.718 42.059 0.120 0.000 1.212 9 L HN 0.722 nan 8.230 nan 0.000 0.420 10 T N -0.249 114.199 114.554 -0.176 0.000 2.838 10 T HA 0.708 5.059 4.350 0.001 0.000 0.292 10 T C -0.789 173.912 174.700 0.003 0.000 1.113 10 T CA -0.956 61.044 62.100 -0.168 0.000 1.008 10 T CB 2.362 71.055 68.868 -0.290 0.000 1.259 10 T HN 0.585 nan 8.240 nan 0.000 0.520 11 N N -0.349 118.388 118.700 0.063 0.000 2.455 11 N HA 0.753 5.493 4.740 0.001 0.000 0.278 11 N C -0.939 174.664 175.510 0.155 0.000 1.291 11 N CA -1.173 51.972 53.050 0.158 0.000 0.780 11 N CB 1.741 40.384 38.487 0.260 0.000 1.520 11 N HN 1.095 nan 8.380 nan 0.000 0.486 12 I N -4.100 116.588 120.570 0.196 0.000 2.969 12 I HA 0.784 4.955 4.170 0.001 0.000 0.307 12 I C -1.332 174.884 176.117 0.164 0.000 1.149 12 I CA -1.072 60.336 61.300 0.179 0.000 1.008 12 I CB 2.062 40.197 38.000 0.224 0.000 1.232 12 I HN 0.688 nan 8.210 nan 0.000 0.435 13 C N 4.647 123.984 119.300 0.062 0.000 2.535 13 C HA 0.554 5.015 4.460 0.001 0.000 0.319 13 C C -0.466 174.340 174.990 -0.307 0.000 1.171 13 C CA -0.597 58.395 59.018 -0.043 0.000 1.394 13 C CB 1.370 29.102 27.740 -0.013 0.000 1.990 13 C HN 0.867 nan 8.230 nan 0.000 0.466 14 L N 7.160 128.076 121.223 -0.510 0.000 2.295 14 L HA 0.546 4.887 4.340 0.001 0.000 0.288 14 L C -0.637 176.086 176.870 -0.246 0.000 1.079 14 L CA -0.073 54.342 54.840 -0.708 0.000 0.830 14 L CB 0.202 41.817 42.059 -0.740 0.000 1.200 14 L HN 0.642 nan 8.230 nan 0.000 0.438 15 I N 5.261 125.732 120.570 -0.164 0.000 2.307 15 I HA 0.274 4.445 4.170 0.001 0.000 0.289 15 I C -0.055 176.112 176.117 0.084 0.000 1.021 15 I CA -0.155 61.101 61.300 -0.073 0.000 1.224 15 I CB 1.258 39.120 38.000 -0.231 0.000 1.376 15 I HN 0.591 nan 8.210 nan 0.000 0.470 16 E N 5.646 125.958 120.200 0.186 0.000 2.165 16 E HA 0.149 4.500 4.350 0.001 0.000 0.266 16 E C -1.131 175.701 176.600 0.386 0.000 0.889 16 E CA -0.731 55.829 56.400 0.266 0.000 0.756 16 E CB 1.310 31.107 29.700 0.162 0.000 1.131 16 E HN 0.431 nan 8.360 nan 0.000 0.411 17 D N 5.373 125.986 120.400 0.355 0.000 2.365 17 D HA 0.082 4.723 4.640 0.001 0.000 0.237 17 D C 0.964 177.317 176.300 0.088 0.000 1.190 17 D CA -0.120 54.028 54.000 0.247 0.000 0.867 17 D CB 0.838 41.529 40.800 -0.181 0.000 1.050 17 D HN 0.606 nan 8.370 nan 0.000 0.491 18 L N 2.852 124.124 121.223 0.081 0.000 2.275 18 L HA -0.081 4.260 4.340 0.001 0.000 0.215 18 L C 1.976 178.839 176.870 -0.011 0.000 1.119 18 L CA 0.759 55.619 54.840 0.033 0.000 0.790 18 L CB -0.089 41.986 42.059 0.027 0.000 0.919 18 L HN 0.419 nan 8.230 nan 0.000 0.443 19 E N -0.318 119.856 120.200 -0.045 0.000 2.152 19 E HA -0.146 4.205 4.350 0.001 0.000 0.192 19 E C 1.972 178.529 176.600 -0.070 0.000 0.983 19 E CA 1.723 58.084 56.400 -0.065 0.000 0.818 19 E CB 0.083 29.727 29.700 -0.092 0.000 0.758 19 E HN 0.545 nan 8.360 nan 0.000 0.467 20 T N -3.013 111.484 114.554 -0.095 0.000 2.985 20 T HA 0.041 4.392 4.350 0.001 0.000 0.254 20 T C 0.517 175.186 174.700 -0.051 0.000 1.021 20 T CA -0.273 61.765 62.100 -0.103 0.000 0.957 20 T CB 0.345 69.089 68.868 -0.207 0.000 1.047 20 T HN 0.019 nan 8.240 nan 0.000 0.511 21 Q N 0.722 120.511 119.800 -0.018 0.000 2.475 21 Q HA -0.166 4.175 4.340 0.001 0.000 0.280 21 Q C -0.482 175.556 176.000 0.063 0.000 1.234 21 Q CA 0.537 56.358 55.803 0.030 0.000 0.873 21 Q CB -1.560 27.193 28.738 0.025 0.000 1.256 21 Q HN 0.656 nan 8.270 nan 0.000 0.475 22 R N -0.258 120.288 120.500 0.076 0.000 2.787 22 R HA 0.758 5.098 4.340 0.001 0.000 0.271 22 R C -0.341 176.202 176.300 0.406 0.000 0.993 22 R CA -0.799 55.426 56.100 0.208 0.000 0.993 22 R CB 1.992 32.414 30.300 0.202 0.000 1.155 22 R HN -0.051 nan 8.270 nan 0.000 0.486 23 V N 1.733 121.910 119.914 0.437 0.000 2.735 23 V HA 0.264 4.385 4.120 0.001 0.000 0.310 23 V C -0.301 175.919 176.094 0.210 0.000 1.061 23 V CA -0.962 61.551 62.300 0.355 0.000 0.913 23 V CB 2.345 34.323 31.823 0.259 0.000 1.005 23 V HN 0.448 nan 8.190 nan 0.000 0.428 24 V N 5.729 125.586 119.914 -0.096 0.000 2.470 24 V HA 0.288 4.409 4.120 0.001 0.000 0.276 24 V C 0.205 176.291 176.094 -0.014 0.000 1.040 24 V CA 0.080 62.173 62.300 -0.346 0.000 1.008 24 V CB 0.763 32.224 31.823 -0.604 0.000 0.990 24 V HN 0.670 nan 8.190 nan 0.000 0.477 25 M N 4.844 124.455 119.600 0.018 0.000 2.508 25 M HA 0.506 4.987 4.480 0.001 0.000 0.327 25 M C -0.499 175.899 176.300 0.164 0.000 1.160 25 M CA -0.390 55.001 55.300 0.152 0.000 0.980 25 M CB 1.682 34.388 32.600 0.176 0.000 1.693 25 M HN 0.692 nan 8.290 nan 0.000 0.452 26 Q N 1.282 121.184 119.800 0.170 0.000 2.340 26 Q HA 0.374 4.715 4.340 0.001 0.000 0.268 26 Q C -2.041 173.975 176.000 0.026 0.000 1.031 26 Q CA -0.542 55.315 55.803 0.091 0.000 0.804 26 Q CB 2.347 31.106 28.738 0.036 0.000 1.286 26 Q HN 0.647 nan 8.270 nan 0.000 0.448 27 Y N 4.042 124.215 120.300 -0.212 0.000 2.367 27 Y HA 0.325 4.876 4.550 0.002 0.000 0.342 27 Y C -0.817 174.927 175.900 -0.260 0.000 0.979 27 Y CA -0.448 57.377 58.100 -0.458 0.000 1.161 27 Y CB 0.637 38.703 38.460 -0.657 0.000 1.155 27 Y HN 0.484 nan 8.280 nan 0.000 0.503 28 R N 4.864 124.977 120.500 -0.645 0.000 2.288 28 R HA 0.779 5.119 4.340 0.001 0.000 0.326 28 R C 0.074 176.016 176.300 -0.596 0.000 0.959 28 R CA -0.741 55.100 56.100 -0.432 0.000 0.834 28 R CB 0.930 31.077 30.300 -0.256 0.000 1.157 28 R HN 0.678 nan 8.270 nan 0.000 0.470 36 S N 2.310 117.645 115.700 -0.608 0.000 2.572 36 S HA 0.640 5.111 4.470 0.001 0.000 0.279 36 S C 0.364 174.731 174.600 -0.387 0.000 1.341 36 S CA 1.075 58.931 58.200 -0.573 0.000 1.043 36 S CB 0.778 63.538 63.200 -0.732 0.000 0.887 36 S HN 1.293 nan 8.310 nan 0.000 0.516 37 G N 1.088 109.570 108.800 -0.531 0.000 2.343 37 G HA2 -0.031 3.930 3.960 0.001 0.000 0.562 37 G HA3 -0.031 3.930 3.960 0.001 0.000 0.562 37 G C -1.495 173.123 174.900 -0.470 0.000 1.269 37 G CA -1.139 43.701 45.100 -0.432 0.000 1.011 37 G HN 0.513 nan 8.290 nan 0.000 0.498 38 Y N 0.886 121.132 120.300 -0.090 0.000 2.526 38 Y HA 0.465 5.016 4.550 0.002 0.000 0.330 38 Y C 1.141 176.966 175.900 -0.125 0.000 1.156 38 Y CA 1.523 59.607 58.100 -0.028 0.000 1.419 38 Y CB 1.101 39.597 38.460 0.060 0.000 1.250 38 Y HN 1.132 nan 8.280 nan 0.000 0.540 39 A N 2.403 125.219 122.820 -0.008 0.000 2.533 39 A HA 0.764 5.085 4.320 0.001 0.000 0.293 39 A C -1.749 175.777 177.584 -0.096 0.000 1.228 39 A CA -0.849 51.097 52.037 -0.152 0.000 0.689 39 A CB 0.650 19.598 19.000 -0.088 0.000 1.303 39 A HN 0.389 nan 8.150 nan 0.000 0.444 40 F N 1.226 121.202 119.950 0.044 0.000 2.389 40 F HA 0.490 5.018 4.527 0.001 0.000 0.337 40 F C -1.619 174.194 175.800 0.021 0.000 1.112 40 F CA -2.137 55.881 58.000 0.029 0.000 1.192 40 F CB 0.335 39.355 39.000 0.033 0.000 1.185 40 F HN 0.258 nan 8.300 nan 0.000 0.552 41 P HA 0.515 nan 4.420 nan 0.000 0.274 41 P C -0.211 177.154 177.300 0.107 0.000 1.246 41 P CA -0.109 63.053 63.100 0.103 0.000 0.795 41 P CB 1.440 33.158 31.700 0.030 0.000 1.006 42 G N -1.559 107.292 108.800 0.085 0.000 2.359 42 G HA2 0.491 4.452 3.960 0.001 0.000 0.293 42 G HA3 0.491 4.452 3.960 0.001 0.000 0.293 42 G C -1.099 173.859 174.900 0.096 0.000 1.300 42 G CA -0.031 45.122 45.100 0.089 0.000 0.888 42 G HN 0.803 nan 8.290 nan 0.000 0.541 43 G N -1.944 106.913 108.800 0.095 0.000 2.578 43 G HA2 0.601 4.562 3.960 0.001 0.000 0.302 43 G HA3 0.601 4.562 3.960 0.001 0.000 0.302 43 G C -1.690 173.256 174.900 0.076 0.000 1.243 43 G CA -0.614 44.562 45.100 0.127 0.000 0.843 43 G HN 0.867 nan 8.290 nan 0.000 0.486 44 H N -0.999 118.115 119.070 0.073 0.000 2.525 44 H HA 0.506 5.063 4.556 0.002 0.000 0.339 44 H C 0.257 175.620 175.328 0.058 0.000 1.109 44 H CA -0.129 55.954 56.048 0.058 0.000 1.352 44 H CB 1.717 31.502 29.762 0.038 0.000 1.461 44 H HN 0.244 nan 8.280 nan 0.000 0.533 45 V N 3.702 123.704 119.914 0.148 0.000 2.488 45 V HA 0.039 4.160 4.120 0.001 0.000 0.277 45 V C 0.569 176.705 176.094 0.070 0.000 1.046 45 V CA -0.303 62.065 62.300 0.112 0.000 0.986 45 V CB 0.413 32.327 31.823 0.152 0.000 0.989 45 V HN 0.785 nan 8.190 nan 0.000 0.475 46 E N 3.576 123.797 120.200 0.035 0.000 2.373 46 E HA 0.121 4.472 4.350 0.001 0.000 0.263 46 E C 0.490 177.075 176.600 -0.025 0.000 1.073 46 E CA -0.475 55.932 56.400 0.011 0.000 0.894 46 E CB 0.491 30.194 29.700 0.006 0.000 1.008 46 E HN 0.558 nan 8.360 nan 0.000 0.420 47 N N 1.738 120.425 118.700 -0.023 0.000 2.192 47 N HA -0.175 4.566 4.740 0.001 0.000 0.188 47 N C 0.830 176.304 175.510 -0.061 0.000 1.013 47 N CA 1.417 54.444 53.050 -0.038 0.000 0.863 47 N CB -0.110 38.362 38.487 -0.025 0.000 0.990 47 N HN 0.507 nan 8.380 nan 0.000 0.430 48 D N -0.451 119.916 120.400 -0.055 0.000 2.379 48 D HA -0.038 4.603 4.640 0.001 0.000 0.208 48 D C 0.255 176.507 176.300 -0.080 0.000 1.065 48 D CA -0.048 53.916 54.000 -0.061 0.000 0.848 48 D CB -0.425 40.351 40.800 -0.041 0.000 0.949 48 D HN 0.509 nan 8.370 nan 0.000 0.509 49 E N 0.422 120.567 120.200 -0.092 0.000 2.248 49 E HA 0.579 4.930 4.350 0.001 0.000 0.272 49 E C -0.381 176.119 176.600 -0.166 0.000 1.008 49 E CA -1.241 55.102 56.400 -0.095 0.000 0.856 49 E CB 1.631 31.297 29.700 -0.058 0.000 1.120 49 E HN 0.020 nan 8.360 nan 0.000 0.397 50 A N 1.852 124.592 122.820 -0.133 0.000 2.386 50 A HA 0.181 4.502 4.320 0.001 0.000 0.246 50 A C 0.199 177.706 177.584 -0.130 0.000 1.089 50 A CA -0.445 51.493 52.037 -0.165 0.000 0.790 50 A CB -0.187 18.781 19.000 -0.053 0.000 1.042 50 A HN 0.700 nan 8.150 nan 0.000 0.497 51 F N 0.794 120.777 119.950 0.055 0.000 2.134 51 F HA -0.124 4.404 4.527 0.001 0.000 0.299 51 F C 2.679 178.513 175.800 0.056 0.000 1.097 51 F CA 2.036 60.096 58.000 0.100 0.000 1.264 51 F CB -0.878 38.226 39.000 0.174 0.000 1.001 51 F HN 0.569 nan 8.300 nan 0.000 0.479 52 A N -0.175 122.769 122.820 0.208 0.000 1.898 52 A HA -0.180 4.141 4.320 0.001 0.000 0.216 52 A C 2.125 179.669 177.584 -0.067 0.000 1.181 52 A CA 1.656 53.690 52.037 -0.005 0.000 0.620 52 A CB -0.775 18.257 19.000 0.053 0.000 0.819 52 A HN 0.424 nan 8.150 nan 0.000 0.442 53 E N -0.536 119.653 120.200 -0.019 0.000 2.085 53 E HA -0.164 4.187 4.350 0.001 0.000 0.194 53 E C 2.272 178.854 176.600 -0.029 0.000 0.994 53 E CA 1.286 57.667 56.400 -0.032 0.000 0.801 53 E CB -0.188 29.493 29.700 -0.030 0.000 0.743 53 E HN 0.586 nan 8.360 nan 0.000 0.453 54 S N 0.176 115.873 115.700 -0.005 0.000 2.368 54 S HA -0.132 4.338 4.470 0.001 0.000 0.225 54 S C 2.094 176.692 174.600 -0.003 0.000 1.030 54 S CA 1.031 59.245 58.200 0.022 0.000 0.999 54 S CB -0.132 63.117 63.200 0.081 0.000 0.844 54 S HN 0.202 nan 8.310 nan 0.000 0.459 55 V N 1.445 121.308 119.914 -0.085 0.000 2.427 55 V HA -0.046 4.074 4.120 0.001 0.000 0.248 55 V C 2.034 178.058 176.094 -0.117 0.000 1.051 55 V CA 1.806 64.009 62.300 -0.162 0.000 1.048 55 V CB -0.448 31.060 31.823 -0.524 0.000 0.666 55 V HN 0.595 nan 8.190 nan 0.000 0.456 56 I N -0.061 120.438 120.570 -0.118 0.000 2.179 56 I HA -0.248 3.922 4.170 0.001 0.000 0.242 56 I C 2.718 178.847 176.117 0.020 0.000 1.088 56 I CA 2.171 63.442 61.300 -0.048 0.000 1.357 56 I CB -0.520 37.448 38.000 -0.052 0.000 1.051 56 I HN 0.268 nan 8.210 nan 0.000 0.409 57 R N 0.879 121.389 120.500 0.017 0.000 2.073 57 R HA -0.173 4.167 4.340 0.001 0.000 0.234 57 R C 2.228 178.591 176.300 0.105 0.000 1.134 57 R CA 1.443 57.581 56.100 0.064 0.000 0.952 57 R CB -0.089 30.233 30.300 0.037 0.000 0.850 57 R HN 0.275 nan 8.270 nan 0.000 0.433 58 E N 0.662 120.902 120.200 0.067 0.000 2.077 58 E HA -0.184 4.167 4.350 0.001 0.000 0.193 58 E C 2.047 178.680 176.600 0.056 0.000 0.989 58 E CA 0.934 57.373 56.400 0.066 0.000 0.800 58 E CB -0.123 29.615 29.700 0.064 0.000 0.746 58 E HN 0.347 nan 8.360 nan 0.000 0.452 59 I N 0.464 121.061 120.570 0.045 0.000 2.226 59 I HA -0.259 3.911 4.170 0.001 0.000 0.245 59 I C 2.358 178.504 176.117 0.049 0.000 1.100 59 I CA 1.009 62.323 61.300 0.023 0.000 1.374 59 I CB -1.321 36.677 38.000 -0.003 0.000 1.057 59 I HN 0.130 nan 8.210 nan 0.000 0.413 60 Y N 2.164 122.454 120.300 -0.018 0.000 2.145 60 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 60 Y C 2.538 178.435 175.900 -0.005 0.000 1.145 60 Y CA 1.949 60.046 58.100 -0.006 0.000 1.148 60 Y CB -0.237 38.225 38.460 0.004 0.000 0.981 60 Y HN 0.269 nan 8.280 nan 0.000 0.507 61 E N -0.217 119.994 120.200 0.018 0.000 2.077 61 E HA -0.213 4.138 4.350 0.001 0.000 0.193 61 E C 1.963 178.501 176.600 -0.104 0.000 0.989 61 E CA 1.591 57.953 56.400 -0.063 0.000 0.800 61 E CB -0.137 29.584 29.700 0.036 0.000 0.746 61 E HN 0.648 nan 8.360 nan 0.000 0.452 62 E N -0.582 119.580 120.200 -0.064 0.000 2.318 62 E HA -0.052 4.299 4.350 0.001 0.000 0.193 62 E C 1.698 178.238 176.600 -0.100 0.000 0.998 62 E CA 1.349 57.712 56.400 -0.061 0.000 0.859 62 E CB 0.408 30.095 29.700 -0.023 0.000 0.812 62 E HN 0.275 nan 8.360 nan 0.000 0.492 63 T N -4.818 109.655 114.554 -0.135 0.000 2.969 63 T HA 0.295 4.645 4.350 0.001 0.000 0.258 63 T C 1.539 176.134 174.700 -0.175 0.000 0.962 63 T CA 0.498 62.500 62.100 -0.163 0.000 0.903 63 T CB 0.976 69.730 68.868 -0.191 0.000 1.177 63 T HN 0.182 nan 8.240 nan 0.000 0.511 64 G N 1.784 110.430 108.800 -0.257 0.000 2.212 64 G HA2 -0.214 3.747 3.960 0.001 0.000 0.266 64 G HA3 -0.214 3.747 3.960 0.001 0.000 0.266 64 G C -0.043 174.801 174.900 -0.094 0.000 0.978 64 G CA 0.414 45.330 45.100 -0.306 0.000 0.632 64 G HN 0.678 nan 8.290 nan 0.000 0.537 65 L N 1.412 122.634 121.223 -0.001 0.000 2.334 65 L HA 0.525 4.866 4.340 0.001 0.000 0.277 65 L C 0.290 177.324 176.870 0.275 0.000 1.075 65 L CA -0.470 54.458 54.840 0.147 0.000 0.804 65 L CB 1.539 43.614 42.059 0.026 0.000 1.174 65 L HN 0.049 nan 8.230 nan 0.000 0.438 66 T N 4.166 118.911 114.554 0.318 0.000 2.753 66 T HA 0.432 4.783 4.350 0.001 0.000 0.297 66 T C 0.096 174.926 174.700 0.217 0.000 0.981 66 T CA -0.389 61.853 62.100 0.238 0.000 0.956 66 T CB 0.302 69.256 68.868 0.144 0.000 0.936 66 T HN 0.404 nan 8.240 nan 0.000 0.463 67 I N 1.218 121.886 120.570 0.164 0.000 2.532 67 I HA 0.642 4.813 4.170 0.001 0.000 0.292 67 I C -0.388 175.790 176.117 0.102 0.000 1.014 67 I CA -0.945 60.456 61.300 0.168 0.000 1.340 67 I CB 0.888 38.950 38.000 0.104 0.000 1.422 67 I HN 0.325 nan 8.210 nan 0.000 0.528 68 Q N 3.433 123.298 119.800 0.109 0.000 2.309 68 Q HA 0.398 4.739 4.340 0.001 0.000 0.264 68 Q C -0.528 175.507 176.000 0.058 0.000 1.008 68 Q CA -0.591 55.249 55.803 0.062 0.000 0.853 68 Q CB 1.373 30.142 28.738 0.051 0.000 1.314 68 Q HN 0.697 nan 8.270 nan 0.000 0.448 69 N N 0.716 119.440 118.700 0.040 0.000 2.714 69 N HA -0.131 4.610 4.740 0.001 0.000 0.252 69 N C -2.485 173.066 175.510 0.068 0.000 1.014 69 N CA 0.431 53.510 53.050 0.048 0.000 0.735 69 N CB -1.253 37.263 38.487 0.047 0.000 0.924 69 N HN 0.459 nan 8.380 nan 0.000 0.540 70 P HA -0.003 nan 4.420 nan 0.000 0.266 70 P C -0.048 177.381 177.300 0.215 0.000 1.195 70 P CA 0.536 63.691 63.100 0.092 0.000 0.768 70 P CB 0.712 32.366 31.700 -0.075 0.000 0.838 71 Q N 1.729 121.672 119.800 0.238 0.000 2.290 71 Q HA 0.308 4.649 4.340 0.001 0.000 0.259 71 Q C -0.202 175.895 176.000 0.162 0.000 0.941 71 Q CA -1.115 54.799 55.803 0.184 0.000 0.912 71 Q CB 1.753 30.550 28.738 0.098 0.000 1.244 71 Q HN 0.406 nan 8.270 nan 0.000 0.441 72 L N 3.983 125.228 121.223 0.036 0.000 2.477 72 L HA -0.009 4.332 4.340 0.001 0.000 0.272 72 L C 0.553 177.339 176.870 -0.140 0.000 1.157 72 L CA 0.568 55.264 54.840 -0.240 0.000 0.889 72 L CB 0.535 42.464 42.059 -0.216 0.000 1.158 72 L HN 0.556 nan 8.230 nan 0.000 0.473 73 V N 2.062 121.873 119.914 -0.170 0.000 3.502 73 V HA 0.839 4.960 4.120 0.001 0.000 0.288 73 V C 0.586 176.641 176.094 -0.065 0.000 1.461 73 V CA 0.451 62.704 62.300 -0.078 0.000 1.029 73 V CB -0.351 31.449 31.823 -0.040 0.000 0.843 73 V HN 1.053 nan 8.190 nan 0.000 0.438 74 G N -0.001 108.732 108.800 -0.112 0.000 2.320 74 G HA2 0.489 4.450 3.960 0.001 0.000 0.297 74 G HA3 0.489 4.450 3.960 0.001 0.000 0.297 74 G C -1.978 172.875 174.900 -0.078 0.000 1.344 74 G CA -0.539 44.529 45.100 -0.054 0.000 0.851 74 G HN 0.233 nan 8.290 nan 0.000 0.567 75 I N 0.624 121.192 120.570 -0.003 0.000 2.499 75 I HA 0.427 4.598 4.170 0.001 0.000 0.288 75 I C -0.186 176.008 176.117 0.129 0.000 1.048 75 I CA -0.736 60.567 61.300 0.006 0.000 1.062 75 I CB 2.346 40.329 38.000 -0.028 0.000 1.238 75 I HN 0.458 nan 8.210 nan 0.000 0.426 76 K N 7.331 127.817 120.400 0.143 0.000 2.185 76 K HA 0.498 4.819 4.320 0.001 0.000 0.269 76 K C -1.189 175.599 176.600 0.314 0.000 0.987 76 K CA -0.427 56.016 56.287 0.260 0.000 0.865 76 K CB 1.010 33.600 32.500 0.149 0.000 1.090 76 K HN 0.822 nan 8.250 nan 0.000 0.450 77 N N 2.958 121.945 118.700 0.478 0.000 2.823 77 N HA 0.364 5.105 4.740 0.001 0.000 0.251 77 N C -1.750 174.159 175.510 0.666 0.000 1.392 77 N CA -0.799 52.484 53.050 0.389 0.000 0.864 77 N CB 1.120 39.755 38.487 0.245 0.000 1.481 77 N HN 0.684 nan 8.380 nan 0.000 0.508 78 W N -1.864 119.641 121.300 0.342 0.000 3.363 78 W HA 0.650 5.311 4.660 0.001 0.000 0.306 78 W C -3.343 173.294 176.519 0.197 0.000 1.253 78 W CA -1.627 55.833 57.345 0.191 0.000 1.195 78 W CB 0.273 29.872 29.460 0.232 0.000 1.366 78 W HN 0.294 nan 8.180 nan 0.000 0.551 79 P HA 0.243 nan 4.420 nan 0.000 0.274 79 P C -0.357 177.070 177.300 0.212 0.000 1.231 79 P CA 0.001 63.221 63.100 0.201 0.000 0.790 79 P CB 0.967 32.776 31.700 0.182 0.000 0.951 80 L N 1.693 123.007 121.223 0.152 0.000 2.365 80 L HA 0.315 4.656 4.340 0.001 0.000 0.267 80 L C 1.360 178.294 176.870 0.107 0.000 1.033 80 L CA -0.666 54.272 54.840 0.163 0.000 0.802 80 L CB 0.512 42.662 42.059 0.151 0.000 1.267 80 L HN 0.246 nan 8.230 nan 0.000 0.457 81 D N -0.410 120.046 120.400 0.094 0.000 2.218 81 D HA -0.087 4.554 4.640 0.001 0.000 0.204 81 D C 0.655 176.985 176.300 0.050 0.000 0.976 81 D CA 1.390 55.425 54.000 0.059 0.000 0.853 81 D CB 0.056 40.889 40.800 0.054 0.000 0.939 81 D HN 0.524 nan 8.370 nan 0.000 0.481 82 T N -1.285 113.302 114.554 0.055 0.000 3.584 82 T HA 0.490 4.841 4.350 0.001 0.000 0.259 82 T C 0.993 175.719 174.700 0.044 0.000 1.009 82 T CA -0.025 62.102 62.100 0.044 0.000 1.103 82 T CB 0.967 69.859 68.868 0.040 0.000 1.099 82 T HN 0.150 nan 8.240 nan 0.000 0.539 83 G N 0.732 109.561 108.800 0.049 0.000 2.194 83 G HA2 -0.148 3.813 3.960 0.001 0.000 0.236 83 G HA3 -0.148 3.813 3.960 0.001 0.000 0.236 83 G C 0.540 175.468 174.900 0.046 0.000 0.987 83 G CA -0.300 44.827 45.100 0.045 0.000 0.635 83 G HN 0.935 nan 8.290 nan 0.000 0.520 84 G N -0.719 108.112 108.800 0.052 0.000 2.621 84 G HA2 0.627 4.588 3.960 0.001 0.000 0.271 84 G HA3 0.627 4.588 3.960 0.001 0.000 0.271 84 G C -0.089 174.838 174.900 0.045 0.000 1.236 84 G CA 0.191 45.318 45.100 0.045 0.000 0.958 84 G HN 0.697 nan 8.290 nan 0.000 0.512 85 R N -1.236 119.269 120.500 0.007 0.000 2.604 85 R HA 0.321 4.662 4.340 0.001 0.000 0.270 85 R C -2.153 174.063 176.300 -0.139 0.000 1.052 85 R CA -0.778 55.304 56.100 -0.030 0.000 0.902 85 R CB 1.720 32.020 30.300 -0.000 0.000 1.233 85 R HN 0.566 nan 8.270 nan 0.000 0.455 86 Y N 4.634 124.651 120.300 -0.472 0.000 2.328 86 Y HA 0.516 5.066 4.550 0.001 0.000 0.337 86 Y C -0.559 174.977 175.900 -0.607 0.000 1.008 86 Y CA -0.355 57.344 58.100 -0.669 0.000 1.129 86 Y CB 0.980 38.654 38.460 -1.310 0.000 1.185 86 Y HN 0.418 nan 8.280 nan 0.000 0.476 87 I N 6.446 126.789 120.570 -0.378 0.000 2.436 87 I HA 0.372 4.543 4.170 0.001 0.000 0.289 87 I C -1.274 174.768 176.117 -0.126 0.000 1.010 87 I CA -1.055 60.134 61.300 -0.184 0.000 1.098 87 I CB 1.834 39.739 38.000 -0.157 0.000 1.266 87 I HN 0.224 nan 8.210 nan 0.000 0.434 88 V N 6.678 126.588 119.914 -0.007 0.000 2.350 88 V HA 0.376 4.497 4.120 0.001 0.000 0.285 88 V C 0.086 176.165 176.094 -0.024 0.000 1.014 88 V CA -0.627 61.696 62.300 0.037 0.000 0.831 88 V CB 1.496 33.411 31.823 0.153 0.000 1.000 88 V HN 0.416 nan 8.190 nan 0.000 0.433 89 I N 3.706 124.229 120.570 -0.078 0.000 2.396 89 I HA 0.251 4.422 4.170 0.001 0.000 0.289 89 I C 0.266 176.293 176.117 -0.150 0.000 1.056 89 I CA 0.111 61.293 61.300 -0.196 0.000 1.365 89 I CB 0.853 38.676 38.000 -0.296 0.000 1.407 89 I HN 0.549 nan 8.210 nan 0.000 0.509 90 C N 7.438 126.587 119.300 -0.251 0.000 2.295 90 C HA 0.574 5.035 4.460 0.001 0.000 0.331 90 C C 0.004 174.799 174.990 -0.325 0.000 1.280 90 C CA -0.583 58.347 59.018 -0.148 0.000 1.746 90 C CB -0.227 27.479 27.740 -0.057 0.000 2.328 90 C HN 0.569 nan 8.230 nan 0.000 0.521 91 Y N 0.929 121.203 120.300 -0.043 0.000 2.562 91 Y HA 0.599 5.150 4.550 0.001 0.000 0.343 91 Y C 0.192 176.040 175.900 -0.087 0.000 1.025 91 Y CA -0.785 57.288 58.100 -0.044 0.000 1.082 91 Y CB 1.330 39.777 38.460 -0.022 0.000 1.264 91 Y HN 0.537 nan 8.280 nan 0.000 0.478 92 K N 1.328 121.798 120.400 0.117 0.000 2.324 92 K HA 0.893 5.214 4.320 0.001 0.000 0.253 92 K C -1.740 174.911 176.600 0.086 0.000 0.932 92 K CA -0.727 55.583 56.287 0.038 0.000 0.799 92 K CB 1.436 33.943 32.500 0.012 0.000 1.154 92 K HN 0.775 nan 8.250 nan 0.000 0.425 93 A N 1.931 124.795 122.820 0.072 0.000 2.374 93 A HA 0.400 4.721 4.320 0.001 0.000 0.305 93 A C 0.097 177.798 177.584 0.195 0.000 1.053 93 A CA -0.601 51.511 52.037 0.125 0.000 0.726 93 A CB 1.328 20.399 19.000 0.117 0.000 1.229 93 A HN 0.852 nan 8.150 nan 0.000 0.431 94 T N -1.246 113.435 114.554 0.212 0.000 2.985 94 T HA 0.266 4.617 4.350 0.001 0.000 0.254 94 T C 0.113 174.955 174.700 0.237 0.000 1.021 94 T CA 0.275 62.531 62.100 0.259 0.000 0.957 94 T CB -0.109 68.843 68.868 0.139 0.000 1.047 94 T HN 0.609 nan 8.240 nan 0.000 0.511 95 E N 1.568 121.888 120.200 0.201 0.000 2.113 95 E HA 0.601 4.952 4.350 0.001 0.000 0.273 95 E C -1.108 175.608 176.600 0.194 0.000 0.924 95 E CA -1.006 55.431 56.400 0.062 0.000 0.764 95 E CB 1.074 30.799 29.700 0.043 0.000 1.104 95 E HN 0.594 nan 8.360 nan 0.000 0.406 96 F N -0.282 119.712 119.950 0.073 0.000 2.773 96 F HA 0.681 5.209 4.527 0.002 0.000 0.314 96 F C -0.842 175.013 175.800 0.092 0.000 1.160 96 F CA -1.061 56.993 58.000 0.091 0.000 0.920 96 F CB 0.987 40.067 39.000 0.132 0.000 1.323 96 F HN 0.304 nan 8.300 nan 0.000 0.457 97 S N -0.065 115.831 115.700 0.326 0.000 2.685 97 S HA 1.008 5.479 4.470 0.001 0.000 0.282 97 S C -0.399 174.397 174.600 0.326 0.000 1.159 97 S CA -0.466 57.875 58.200 0.234 0.000 0.833 97 S CB 1.213 64.479 63.200 0.110 0.000 1.151 97 S HN 2.766 nan 8.310 nan 0.000 0.485 98 G N -0.139 108.812 108.800 0.250 0.000 2.462 98 G HA2 0.253 4.214 3.960 0.001 0.000 0.685 98 G HA3 0.253 4.214 3.960 0.001 0.000 0.685 98 G C -0.874 174.163 174.900 0.228 0.000 1.295 98 G CA -0.433 44.803 45.100 0.227 0.000 0.941 98 G HN 1.174 nan 8.290 nan 0.000 0.554 99 T N 0.743 115.397 114.554 0.167 0.000 2.779 99 T HA 0.541 4.892 4.350 0.001 0.000 0.280 99 T C 0.303 175.070 174.700 0.112 0.000 0.987 99 T CA -0.390 61.803 62.100 0.155 0.000 0.966 99 T CB 1.649 70.582 68.868 0.108 0.000 0.933 99 T HN 0.897 nan 8.240 nan 0.000 0.442 100 L N 3.762 125.075 121.223 0.149 0.000 2.540 100 L HA 0.225 4.566 4.340 0.001 0.000 0.276 100 L C 0.142 177.007 176.870 -0.008 0.000 1.212 100 L CA 0.916 55.773 54.840 0.029 0.000 0.893 100 L CB 0.168 42.233 42.059 0.010 0.000 1.138 100 L HN 0.726 nan 8.230 nan 0.000 0.491 101 Q N 3.054 122.814 119.800 -0.067 0.000 2.281 101 Q HA 0.395 4.736 4.340 0.001 0.000 0.263 101 Q C -1.067 174.882 176.000 -0.084 0.000 0.989 101 Q CA -0.511 55.255 55.803 -0.062 0.000 0.852 101 Q CB 1.543 30.241 28.738 -0.068 0.000 1.337 101 Q HN 0.772 nan 8.270 nan 0.000 0.418 102 S N 1.305 116.968 115.700 -0.061 0.000 2.608 102 S HA 0.533 5.004 4.470 0.001 0.000 0.261 102 S C -0.217 174.350 174.600 -0.056 0.000 1.314 102 S CA -0.031 58.136 58.200 -0.056 0.000 0.992 102 S CB 0.995 64.175 63.200 -0.034 0.000 0.935 102 S HN 0.728 nan 8.310 nan 0.000 0.564 103 S N -0.470 115.202 115.700 -0.047 0.000 2.740 103 S HA 0.411 4.882 4.470 0.001 0.000 0.300 103 S C 0.651 175.236 174.600 -0.025 0.000 1.147 103 S CA -0.807 57.368 58.200 -0.040 0.000 0.871 103 S CB 1.144 64.316 63.200 -0.045 0.000 1.173 103 S HN 0.764 nan 8.310 nan 0.000 0.510 104 E N 0.290 120.478 120.200 -0.020 0.000 2.267 104 E HA -0.192 4.159 4.350 0.001 0.000 0.197 104 E C 1.149 177.741 176.600 -0.012 0.000 0.998 104 E CA 1.376 57.767 56.400 -0.014 0.000 0.830 104 E CB -0.147 29.546 29.700 -0.012 0.000 0.751 104 E HN 0.745 nan 8.360 nan 0.000 0.491 105 E N -0.486 119.707 120.200 -0.011 0.000 2.481 105 E HA 0.125 4.476 4.350 0.001 0.000 0.195 105 E C 0.341 176.934 176.600 -0.012 0.000 1.047 105 E CA 0.330 56.727 56.400 -0.006 0.000 0.867 105 E CB 0.742 30.446 29.700 0.007 0.000 0.858 105 E HN 0.273 nan 8.360 nan 0.000 0.513 106 G N 0.916 109.708 108.800 -0.013 0.000 2.368 106 G HA2 -0.024 3.936 3.960 0.001 0.000 0.301 106 G HA3 -0.024 3.936 3.960 0.001 0.000 0.301 106 G C -1.351 173.547 174.900 -0.004 0.000 1.640 106 G CA -0.971 44.124 45.100 -0.009 0.000 0.941 106 G HN -0.149 nan 8.290 nan 0.000 0.695 107 E N 0.088 120.297 120.200 0.015 0.000 2.344 107 E HA 0.393 4.744 4.350 0.001 0.000 0.270 107 E C 0.803 177.418 176.600 0.024 0.000 1.021 107 E CA -0.134 56.273 56.400 0.012 0.000 0.887 107 E CB 1.663 31.371 29.700 0.013 0.000 0.997 107 E HN 1.111 nan 8.360 nan 0.000 0.429 108 V N 0.097 120.004 119.914 -0.012 0.000 2.667 108 V HA 0.866 4.987 4.120 0.001 0.000 0.308 108 V C -0.113 175.946 176.094 -0.059 0.000 1.048 108 V CA -0.775 61.498 62.300 -0.045 0.000 0.928 108 V CB 1.870 33.615 31.823 -0.129 0.000 1.004 108 V HN 0.668 nan 8.190 nan 0.000 0.444 109 S N 1.490 117.142 115.700 -0.080 0.000 2.550 109 S HA 0.637 5.107 4.470 0.001 0.000 0.270 109 S C -1.536 172.989 174.600 -0.125 0.000 1.145 109 S CA -0.810 57.355 58.200 -0.058 0.000 0.852 109 S CB 1.116 64.355 63.200 0.066 0.000 1.119 109 S HN 0.845 nan 8.310 nan 0.000 0.465 110 W N 1.667 122.986 121.300 0.032 0.000 2.358 110 W HA 0.573 5.234 4.660 0.002 0.000 0.307 110 W C -0.558 175.970 176.519 0.014 0.000 1.203 110 W CA -0.522 56.837 57.345 0.024 0.000 1.279 110 W CB 1.140 30.616 29.460 0.027 0.000 1.264 110 W HN 0.511 nan 8.180 nan 0.000 0.474 111 V N 4.269 124.332 119.914 0.249 0.000 2.459 111 V HA 0.192 4.313 4.120 0.001 0.000 0.295 111 V C 0.214 176.390 176.094 0.138 0.000 1.029 111 V CA -1.309 61.064 62.300 0.121 0.000 0.874 111 V CB 1.435 33.263 31.823 0.009 0.000 0.985 111 V HN 0.405 nan 8.190 nan 0.000 0.438 112 Q N 2.813 122.666 119.800 0.089 0.000 2.263 112 Q HA -0.011 4.329 4.340 0.001 0.000 0.289 112 Q C 1.163 177.206 176.000 0.071 0.000 1.061 112 Q CA 0.235 56.082 55.803 0.074 0.000 0.927 112 Q CB 0.805 29.568 28.738 0.042 0.000 1.154 112 Q HN 0.608 nan 8.270 nan 0.000 0.378 113 K N 2.483 122.935 120.400 0.087 0.000 2.063 113 K HA -0.226 4.095 4.320 0.001 0.000 0.208 113 K C 1.175 177.812 176.600 0.062 0.000 1.048 113 K CA 1.950 58.292 56.287 0.091 0.000 0.928 113 K CB 0.118 32.676 32.500 0.098 0.000 0.713 113 K HN 0.716 nan 8.250 nan 0.000 0.442 114 D N -0.310 120.117 120.400 0.045 0.000 2.371 114 D HA -0.150 4.491 4.640 0.001 0.000 0.221 114 D C 1.127 177.438 176.300 0.019 0.000 0.986 114 D CA 0.843 54.862 54.000 0.031 0.000 0.899 114 D CB 0.033 40.848 40.800 0.025 0.000 0.902 114 D HN 0.214 nan 8.370 nan 0.000 0.530 115 Q N -0.289 119.520 119.800 0.015 0.000 2.282 115 Q HA 0.264 4.604 4.340 0.001 0.000 0.206 115 Q C 2.240 178.226 176.000 -0.023 0.000 0.878 115 Q CA -0.213 55.587 55.803 -0.004 0.000 0.944 115 Q CB 0.558 29.290 28.738 -0.009 0.000 1.100 115 Q HN 0.412 nan 8.270 nan 0.000 0.509 116 I N 1.667 122.232 120.570 -0.009 0.000 2.194 116 I HA -0.255 3.916 4.170 0.001 0.000 0.246 116 I C -0.727 175.368 176.117 -0.036 0.000 1.093 116 I CA 1.401 62.684 61.300 -0.028 0.000 1.355 116 I CB -1.282 36.726 38.000 0.014 0.000 1.046 116 I HN 0.102 nan 8.210 nan 0.000 0.413 117 P HA -0.101 nan 4.420 nan 0.000 0.225 117 P C 0.769 178.062 177.300 -0.012 0.000 1.148 117 P CA 1.167 64.260 63.100 -0.012 0.000 0.779 117 P CB -0.108 31.590 31.700 -0.003 0.000 0.780 118 N N -1.043 117.644 118.700 -0.022 0.000 2.398 118 N HA 0.046 4.787 4.740 0.001 0.000 0.188 118 N C 0.608 176.104 175.510 -0.025 0.000 1.122 118 N CA 0.363 53.401 53.050 -0.018 0.000 0.866 118 N CB -0.170 38.305 38.487 -0.020 0.000 0.970 118 N HN 0.248 nan 8.380 nan 0.000 0.462 119 L N 0.697 121.890 121.223 -0.050 0.000 2.456 119 L HA 0.185 4.526 4.340 0.001 0.000 0.257 119 L C 0.433 177.357 176.870 0.090 0.000 1.162 119 L CA -0.535 54.275 54.840 -0.049 0.000 0.808 119 L CB 0.454 42.375 42.059 -0.230 0.000 1.136 119 L HN -0.108 nan 8.230 nan 0.000 0.466 120 N N 1.640 120.478 118.700 0.231 0.000 2.421 120 N HA 0.258 4.999 4.740 0.001 0.000 0.260 120 N C -0.945 174.748 175.510 0.304 0.000 1.173 120 N CA -0.174 53.030 53.050 0.258 0.000 0.960 120 N CB 0.150 38.808 38.487 0.285 0.000 1.273 120 N HN 0.300 nan 8.380 nan 0.000 0.497 121 L N 1.688 123.024 121.223 0.188 0.000 2.379 121 L HA 0.495 4.836 4.340 0.001 0.000 0.269 121 L C 0.874 177.840 176.870 0.160 0.000 1.084 121 L CA -1.004 53.922 54.840 0.142 0.000 0.802 121 L CB 0.932 43.017 42.059 0.044 0.000 1.175 121 L HN 0.392 nan 8.230 nan 0.000 0.448 122 A N 1.811 124.703 122.820 0.120 0.000 2.507 122 A HA -0.039 4.282 4.320 0.001 0.000 0.235 122 A C -0.513 177.176 177.584 0.175 0.000 1.070 122 A CA 0.026 52.211 52.037 0.246 0.000 0.768 122 A CB -0.195 18.875 19.000 0.117 0.000 1.011 122 A HN 0.567 nan 8.150 nan 0.000 0.502 123 Y N 1.131 121.433 120.300 0.003 0.000 2.810 123 Y HA 0.037 4.588 4.550 0.002 0.000 0.332 123 Y C 0.694 176.428 175.900 -0.278 0.000 1.243 123 Y CA 1.773 59.587 58.100 -0.477 0.000 1.537 123 Y CB 0.067 37.701 38.460 -1.376 0.000 1.265 123 Y HN 0.945 nan 8.280 nan 0.000 0.572 124 D N 3.258 123.234 120.400 -0.707 0.000 3.076 124 D HA -0.277 4.364 4.640 0.001 0.000 0.218 124 D C 1.243 177.398 176.300 -0.243 0.000 1.156 124 D CA 0.994 54.722 54.000 -0.452 0.000 0.921 124 D CB -0.648 39.967 40.800 -0.308 0.000 1.113 124 D HN 0.655 nan 8.370 nan 0.000 0.418 125 M N -0.398 119.078 119.600 -0.207 0.000 2.108 125 M HA -0.126 4.355 4.480 0.001 0.000 0.261 125 M C 2.345 178.575 176.300 -0.116 0.000 1.066 125 M CA 1.385 56.573 55.300 -0.187 0.000 1.107 125 M CB -0.546 31.933 32.600 -0.201 0.000 1.356 125 M HN 0.271 nan 8.290 nan 0.000 0.406 126 L N -0.264 120.910 121.223 -0.082 0.000 2.005 126 L HA -0.160 4.181 4.340 0.001 0.000 0.207 126 L C -0.382 176.503 176.870 0.024 0.000 1.072 126 L CA 1.265 56.090 54.840 -0.024 0.000 0.744 126 L CB -2.390 39.653 42.059 -0.027 0.000 0.895 126 L HN 0.178 nan 8.230 nan 0.000 0.433 127 P HA -0.187 nan 4.420 nan 0.000 0.218 127 P C 1.809 179.244 177.300 0.225 0.000 1.149 127 P CA 1.162 64.336 63.100 0.124 0.000 0.817 127 P CB 0.049 31.842 31.700 0.155 0.000 0.785 128 L N -0.611 120.700 121.223 0.145 0.000 2.017 128 L HA -0.054 4.287 4.340 0.001 0.000 0.208 128 L C 2.678 179.637 176.870 0.148 0.000 1.073 128 L CA 1.833 56.711 54.840 0.063 0.000 0.745 128 L CB -1.294 40.643 42.059 -0.204 0.000 0.894 128 L HN -0.174 nan 8.230 nan 0.000 0.432 129 M N -0.851 118.846 119.600 0.162 0.000 2.159 129 M HA -0.249 4.232 4.480 0.001 0.000 0.263 129 M C 2.239 178.628 176.300 0.149 0.000 1.063 129 M CA 2.093 57.533 55.300 0.234 0.000 1.110 129 M CB -0.245 32.515 32.600 0.266 0.000 1.374 129 M HN 0.497 nan 8.290 nan 0.000 0.411 130 E N 0.061 120.330 120.200 0.115 0.000 2.077 130 E HA -0.267 4.084 4.350 0.001 0.000 0.193 130 E C 2.089 178.740 176.600 0.086 0.000 0.989 130 E CA 1.592 58.044 56.400 0.085 0.000 0.800 130 E CB -0.205 29.533 29.700 0.063 0.000 0.746 130 E HN 0.518 nan 8.360 nan 0.000 0.452 131 M N 0.375 120.046 119.600 0.118 0.000 2.117 131 M HA -0.191 4.290 4.480 0.001 0.000 0.262 131 M C 2.039 178.394 176.300 0.091 0.000 1.065 131 M CA 1.615 56.984 55.300 0.115 0.000 1.114 131 M CB -0.384 32.333 32.600 0.195 0.000 1.361 131 M HN 0.235 nan 8.290 nan 0.000 0.408 132 M N -0.045 119.614 119.600 0.097 0.000 2.086 132 M HA -0.190 4.290 4.480 0.001 0.000 0.261 132 M C 1.837 178.163 176.300 0.043 0.000 1.067 132 M CA 1.559 56.895 55.300 0.060 0.000 1.116 132 M CB -0.571 32.063 32.600 0.057 0.000 1.348 132 M HN 0.187 nan 8.290 nan 0.000 0.407 133 E N 0.562 120.795 120.200 0.055 0.000 2.204 133 E HA 0.034 4.385 4.350 0.001 0.000 0.194 133 E C 0.536 177.159 176.600 0.037 0.000 0.989 133 E CA 0.412 56.839 56.400 0.045 0.000 0.824 133 E CB -0.188 29.546 29.700 0.056 0.000 0.756 133 E HN 0.385 nan 8.360 nan 0.000 0.477 134 A N 3.054 125.898 122.820 0.039 0.000 2.454 134 A HA 0.152 4.473 4.320 0.001 0.000 0.260 134 A C -1.319 176.281 177.584 0.026 0.000 1.106 134 A CA -1.024 51.031 52.037 0.030 0.000 0.780 134 A CB 0.276 19.294 19.000 0.030 0.000 1.044 134 A HN -0.079 nan 8.150 nan 0.000 0.498 135 P HA -0.091 nan 4.420 nan 0.000 0.226 135 P C 0.156 177.466 177.300 0.017 0.000 1.153 135 P CA 1.222 64.332 63.100 0.018 0.000 0.777 135 P CB 0.187 31.896 31.700 0.016 0.000 0.794 136 D N -1.720 118.691 120.400 0.019 0.000 2.440 136 D HA 0.080 4.721 4.640 0.001 0.000 0.216 136 D C 0.209 176.525 176.300 0.027 0.000 1.150 136 D CA -0.062 53.950 54.000 0.019 0.000 0.832 136 D CB 0.143 40.953 40.800 0.016 0.000 0.992 136 D HN -0.032 nan 8.370 nan 0.000 0.502 137 K N 0.084 120.503 120.400 0.031 0.000 2.371 137 K HA 0.459 4.780 4.320 0.001 0.000 0.251 137 K C 0.102 176.733 176.600 0.052 0.000 0.934 137 K CA -0.579 55.735 56.287 0.045 0.000 0.798 137 K CB 2.120 34.642 32.500 0.037 0.000 1.204 137 K HN 0.006 nan 8.250 nan 0.000 0.427 138 S N -0.604 115.140 115.700 0.073 0.000 2.820 138 S HA 0.138 4.609 4.470 0.001 0.000 0.265 138 S C 0.003 174.660 174.600 0.095 0.000 1.043 138 S CA -0.425 57.811 58.200 0.059 0.000 1.245 138 S CB 0.631 63.845 63.200 0.023 0.000 1.187 138 S HN 0.598 nan 8.310 nan 0.000 0.673 139 E N 0.322 120.622 120.200 0.167 0.000 2.308 139 E HA 0.557 4.908 4.350 0.001 0.000 0.275 139 E C -2.100 174.677 176.600 0.296 0.000 0.890 139 E CA -0.829 55.717 56.400 0.243 0.000 0.754 139 E CB 1.790 31.654 29.700 0.274 0.000 1.207 139 E HN 0.298 nan 8.360 nan 0.000 0.426 140 F N 5.957 125.998 119.950 0.151 0.000 2.403 140 F HA 0.543 5.071 4.527 0.001 0.000 0.355 140 F C -1.822 174.082 175.800 0.174 0.000 1.119 140 F CA -0.815 57.232 58.000 0.079 0.000 1.007 140 F CB 0.771 39.773 39.000 0.002 0.000 1.194 140 F HN 0.439 nan 8.300 nan 0.000 0.443 141 F N 6.818 126.795 119.950 0.045 0.000 2.529 141 F HA 0.511 5.039 4.527 0.001 0.000 0.320 141 F C -1.979 173.850 175.800 0.048 0.000 1.118 141 F CA -1.106 57.006 58.000 0.188 0.000 0.915 141 F CB 1.046 40.239 39.000 0.323 0.000 1.161 141 F HN 0.291 nan 8.300 nan 0.000 0.445 142 Y N 7.314 127.438 120.300 -0.293 0.000 2.385 142 Y HA 0.357 4.908 4.550 0.001 0.000 0.341 142 Y C -1.827 173.492 175.900 -0.967 0.000 0.965 142 Y CA -2.458 55.394 58.100 -0.413 0.000 1.180 142 Y CB 0.905 39.259 38.460 -0.176 0.000 1.139 142 Y HN 0.447 nan 8.280 nan 0.000 0.502 143 P HA -0.133 nan 4.420 nan 0.000 0.222 143 P C -0.141 177.021 177.300 -0.231 0.000 1.147 143 P CA 0.857 63.731 63.100 -0.377 0.000 0.790 143 P CB 0.296 32.016 31.700 0.033 0.000 0.780 144 R N -0.914 119.402 120.500 -0.306 0.000 3.264 144 R HA -0.208 4.133 4.340 0.001 0.000 0.251 144 R C 0.917 177.095 176.300 -0.203 0.000 0.971 144 R CA 0.414 56.293 56.100 -0.367 0.000 0.658 144 R CB -2.684 27.402 30.300 -0.356 0.000 1.095 144 R HN 0.423 nan 8.270 nan 0.000 0.443 145 R N -0.187 120.224 120.500 -0.147 0.000 2.090 145 R HA -0.045 4.296 4.340 0.001 0.000 0.228 145 R C 1.148 177.399 176.300 -0.082 0.000 1.110 145 R CA 1.835 57.891 56.100 -0.073 0.000 0.973 145 R CB 0.117 30.394 30.300 -0.038 0.000 0.869 145 R HN 0.600 nan 8.270 nan 0.000 0.440 146 T N -2.723 111.759 114.554 -0.120 0.000 2.926 146 T HA 0.225 4.576 4.350 0.001 0.000 0.289 146 T C 0.696 175.301 174.700 -0.159 0.000 1.054 146 T CA -1.003 61.034 62.100 -0.105 0.000 1.015 146 T CB 2.194 71.017 68.868 -0.075 0.000 1.167 146 T HN -0.222 nan 8.240 nan 0.000 0.526 147 E N 0.893 121.024 120.200 -0.114 0.000 2.110 147 E HA -0.149 4.202 4.350 0.001 0.000 0.193 147 E C 1.358 177.869 176.600 -0.148 0.000 0.988 147 E CA 1.578 57.907 56.400 -0.117 0.000 0.804 147 E CB -0.149 29.520 29.700 -0.050 0.000 0.745 147 E HN 0.843 nan 8.360 nan 0.000 0.458 148 D N -0.398 119.935 120.400 -0.112 0.000 2.349 148 D HA -0.075 4.566 4.640 0.001 0.000 0.214 148 D C -0.100 176.126 176.300 -0.123 0.000 1.063 148 D CA -0.223 53.745 54.000 -0.054 0.000 0.847 148 D CB -0.385 40.413 40.800 -0.003 0.000 0.933 148 D HN -0.105 nan 8.370 nan 0.000 0.513 149 D N 0.321 120.549 120.400 -0.286 0.000 2.359 149 D HA 0.007 4.647 4.640 0.001 0.000 0.250 149 D C -0.647 175.322 176.300 -0.550 0.000 1.264 149 D CA -0.236 53.592 54.000 -0.287 0.000 0.911 149 D CB -0.096 40.562 40.800 -0.237 0.000 1.056 149 D HN 0.162 nan 8.370 nan 0.000 0.499 150 W N 2.679 123.869 121.300 -0.184 0.000 2.693 150 W HA 0.229 4.890 4.660 0.001 0.000 0.415 150 W C 0.559 177.099 176.519 0.035 0.000 0.932 150 W CA -0.761 56.424 57.345 -0.267 0.000 2.200 150 W CB 0.107 29.274 29.460 -0.489 0.000 1.188 150 W HN 0.309 nan 8.180 nan 0.000 0.665 151 E N 2.797 123.090 120.200 0.155 0.000 2.415 151 E HA 0.055 4.406 4.350 0.001 0.000 0.262 151 E C 0.476 177.183 176.600 0.178 0.000 1.038 151 E CA 0.405 56.886 56.400 0.135 0.000 0.921 151 E CB 0.536 30.258 29.700 0.036 0.000 0.950 151 E HN 0.098 nan 8.360 nan 0.000 0.438 152 K N 1.884 122.302 120.400 0.030 0.000 2.340 152 K HA 0.548 4.869 4.320 0.001 0.000 0.244 152 K C -0.879 175.543 176.600 -0.297 0.000 0.973 152 K CA -0.980 55.179 56.287 -0.214 0.000 0.828 152 K CB 1.742 33.885 32.500 -0.595 0.000 1.226 152 K HN 0.214 nan 8.250 nan 0.000 0.437 153 K N 1.633 121.810 120.400 -0.371 0.000 2.378 153 K HA 0.447 4.768 4.320 0.001 0.000 0.252 153 K C -0.971 175.243 176.600 -0.644 0.000 0.931 153 K CA -0.953 55.058 56.287 -0.460 0.000 0.794 153 K CB 1.606 33.902 32.500 -0.340 0.000 1.181 153 K HN 0.457 nan 8.250 nan 0.000 0.425 154 I N 3.861 124.024 120.570 -0.677 0.000 2.378 154 I HA 0.400 4.571 4.170 0.001 0.000 0.291 154 I C -0.388 175.397 176.117 -0.554 0.000 0.992 154 I CA -0.517 60.494 61.300 -0.482 0.000 1.154 154 I CB 0.469 38.292 38.000 -0.294 0.000 1.315 154 I HN 0.515 nan 8.210 nan 0.000 0.448 155 F N 0.000 119.929 119.950 -0.034 0.000 2.286 155 F HA 0.000 4.528 4.527 0.001 0.000 0.279 155 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 155 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 155 F HN 0.000 nan 8.300 nan 0.000 0.574