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 3byq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLIEIRKRTL IVETTYHENG PAPAQPLKLA ASCAVIRNPY AGRYEPDLXP DATA SEQUENCE FXAELRSLGT LLATELVDTL GKDNIEVYSK AAIVGVDGEX EHGAVWHEAG DATA SEQUENCE GWAXRSVLGE PKAXVPAVKA VATAGYRXXV PVHYIHASYV RSHFNSIEIG DATA SEQUENCE IQDAPRPREI LFALVXGTGA RVHARLGGLT KEAVSVHDGQ R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 L N 3.734 125.007 121.223 0.083 0.000 2.591 3 L HA 0.435 4.771 4.340 -0.008 0.000 0.228 3 L C -0.204 176.769 176.870 0.171 0.000 1.133 3 L CA 0.519 55.425 54.840 0.109 0.000 0.880 3 L CB -0.112 42.104 42.059 0.262 0.000 1.033 3 L HN 0.539 nan 8.230 nan 0.000 0.450 4 I N 0.254 120.900 120.570 0.127 0.000 2.390 4 I HA 0.214 4.380 4.170 -0.008 0.000 0.283 4 I C -0.455 175.705 176.117 0.072 0.000 1.016 4 I CA -0.179 61.198 61.300 0.128 0.000 1.151 4 I CB 1.379 39.443 38.000 0.106 0.000 1.293 4 I HN 0.053 nan 8.210 nan 0.000 0.458 5 E N 7.352 127.589 120.200 0.060 0.000 2.235 5 E HA 0.463 4.809 4.350 -0.008 0.000 0.252 5 E C -0.826 175.790 176.600 0.027 0.000 0.886 5 E CA -0.493 55.924 56.400 0.028 0.000 0.767 5 E CB 2.276 31.978 29.700 0.003 0.000 1.205 5 E HN 0.501 nan 8.360 nan 0.000 0.421 6 I N 3.027 123.613 120.570 0.026 0.000 2.371 6 I HA 0.196 4.361 4.170 -0.008 0.000 0.290 6 I C 1.585 177.707 176.117 0.007 0.000 1.028 6 I CA -0.027 61.285 61.300 0.021 0.000 1.345 6 I CB 1.022 39.038 38.000 0.025 0.000 1.407 6 I HN 0.495 nan 8.210 nan 0.000 0.501 7 R N 6.524 127.023 120.500 -0.001 0.000 2.105 7 R HA 0.127 4.462 4.340 -0.008 0.000 0.214 7 R C 0.013 176.309 176.300 -0.006 0.000 1.091 7 R CA 0.745 56.840 56.100 -0.008 0.000 1.007 7 R CB 0.451 30.742 30.300 -0.016 0.000 0.912 7 R HN 0.729 nan 8.270 nan 0.000 0.450 8 K N -0.619 119.777 120.400 -0.007 0.000 2.575 8 K HA 0.405 4.720 4.320 -0.008 0.000 0.279 8 K C -1.546 175.052 176.600 -0.004 0.000 0.969 8 K CA -0.990 55.293 56.287 -0.006 0.000 0.868 8 K CB 1.987 34.481 32.500 -0.010 0.000 1.457 8 K HN -0.101 nan 8.250 nan 0.000 0.426 9 R N 0.480 120.980 120.500 0.001 0.000 2.795 9 R HA 0.546 4.881 4.340 -0.008 0.000 0.275 9 R C -1.160 175.143 176.300 0.004 0.000 0.981 9 R CA -0.983 55.120 56.100 0.005 0.000 0.917 9 R CB 2.744 33.053 30.300 0.015 0.000 1.202 9 R HN 0.733 nan 8.270 nan 0.000 0.469 10 T N 1.883 116.440 114.554 0.005 0.000 2.893 10 T HA 0.471 4.816 4.350 -0.008 0.000 0.293 10 T C -1.596 173.111 174.700 0.013 0.000 1.027 10 T CA -0.634 61.469 62.100 0.006 0.000 0.988 10 T CB 1.699 70.567 68.868 -0.001 0.000 1.043 10 T HN 0.248 nan 8.240 nan 0.000 0.461 11 L N 3.535 124.766 121.223 0.013 0.000 2.381 11 L HA 0.788 5.124 4.340 -0.008 0.000 0.274 11 L C -1.421 175.456 176.870 0.011 0.000 0.988 11 L CA -0.658 54.191 54.840 0.016 0.000 0.824 11 L CB 1.140 43.210 42.059 0.018 0.000 1.263 11 L HN 0.750 nan 8.230 nan 0.000 0.410 12 I N 5.155 125.732 120.570 0.011 0.000 2.545 12 I HA 0.649 4.815 4.170 -0.008 0.000 0.292 12 I C -1.438 174.681 176.117 0.002 0.000 1.040 12 I CA -0.728 60.575 61.300 0.004 0.000 1.068 12 I CB 2.090 40.090 38.000 0.000 0.000 1.251 12 I HN 0.397 nan 8.210 nan 0.000 0.424 13 V N 6.846 126.757 119.914 -0.003 0.000 2.443 13 V HA 0.384 4.500 4.120 -0.008 0.000 0.293 13 V C -0.393 175.687 176.094 -0.024 0.000 1.021 13 V CA -0.588 61.706 62.300 -0.011 0.000 0.848 13 V CB 1.578 33.396 31.823 -0.009 0.000 0.998 13 V HN 0.700 nan 8.190 nan 0.000 0.424 14 E N 3.013 123.191 120.200 -0.037 0.000 2.129 14 E HA 0.465 4.811 4.350 -0.008 0.000 0.268 14 E C -0.942 175.599 176.600 -0.098 0.000 0.900 14 E CA -0.411 55.956 56.400 -0.055 0.000 0.755 14 E CB 1.369 31.041 29.700 -0.048 0.000 1.117 14 E HN 0.661 nan 8.360 nan 0.000 0.410 15 T N 3.606 118.078 114.554 -0.136 0.000 2.758 15 T HA 0.281 4.626 4.350 -0.008 0.000 0.285 15 T C -0.503 173.977 174.700 -0.367 0.000 0.981 15 T CA -0.442 61.495 62.100 -0.272 0.000 0.965 15 T CB 1.363 70.043 68.868 -0.313 0.000 0.927 15 T HN 0.287 nan 8.240 nan 0.000 0.448 16 T N 3.748 118.077 114.554 -0.376 0.000 2.758 16 T HA 0.314 4.659 4.350 -0.008 0.000 0.285 16 T C 0.184 174.647 174.700 -0.395 0.000 0.981 16 T CA -0.500 61.410 62.100 -0.316 0.000 0.965 16 T CB 0.707 69.453 68.868 -0.203 0.000 0.927 16 T HN 0.514 nan 8.240 nan 0.000 0.448 17 Y N 1.811 122.052 120.300 -0.100 0.000 2.347 17 Y HA 0.154 4.700 4.550 -0.007 0.000 0.294 17 Y C 1.336 177.266 175.900 0.050 0.000 1.117 17 Y CA 0.282 58.371 58.100 -0.017 0.000 1.184 17 Y CB 0.227 38.714 38.460 0.044 0.000 1.047 17 Y HN 0.859 nan 8.280 nan 0.000 0.546 18 H N -3.400 115.737 119.070 0.113 0.000 2.932 18 H HA 0.425 4.977 4.556 -0.007 0.000 0.307 18 H C -1.155 174.213 175.328 0.067 0.000 1.391 18 H CA -1.306 54.787 56.048 0.074 0.000 1.130 18 H CB 1.130 31.024 29.762 0.219 0.000 1.836 18 H HN -0.091 nan 8.280 nan 0.000 0.522 19 E N 0.052 120.501 120.200 0.416 0.000 4.170 19 E HA 0.221 4.566 4.350 -0.008 0.000 0.215 19 E C -0.837 176.054 176.600 0.484 0.000 1.119 19 E CA -0.230 56.368 56.400 0.331 0.000 1.396 19 E CB -0.555 29.242 29.700 0.162 0.000 1.182 19 E HN 0.796 nan 8.360 nan 0.000 0.438 20 N N -1.247 117.848 118.700 0.658 0.000 2.878 20 N HA -0.193 4.542 4.740 -0.008 0.000 0.247 20 N C 0.111 175.633 175.510 0.019 0.000 1.021 20 N CA 0.779 53.977 53.050 0.247 0.000 0.873 20 N CB -0.803 37.781 38.487 0.161 0.000 1.128 20 N HN 0.405 nan 8.380 nan 0.000 0.571 21 G N -0.089 108.657 108.800 -0.089 0.000 2.887 21 G HA2 0.672 4.628 3.960 -0.008 0.000 0.277 21 G HA3 0.672 4.628 3.960 -0.008 0.000 0.277 21 G C -2.729 172.001 174.900 -0.283 0.000 1.346 21 G CA -1.092 43.688 45.100 -0.534 0.000 1.058 21 G HN -0.118 nan 8.290 nan 0.000 0.535 22 P HA 0.339 nan 4.420 nan 0.000 0.266 22 P C -0.095 177.319 177.300 0.190 0.000 1.215 22 P CA 0.023 63.114 63.100 -0.016 0.000 0.763 22 P CB 0.806 32.492 31.700 -0.023 0.000 0.806 23 A N 6.573 129.501 122.820 0.181 0.000 2.477 23 A HA 0.382 4.698 4.320 -0.008 0.000 0.246 23 A C -1.598 176.086 177.584 0.166 0.000 1.078 23 A CA -0.857 51.324 52.037 0.239 0.000 0.770 23 A CB -0.885 18.232 19.000 0.195 0.000 1.011 23 A HN 0.426 nan 8.150 nan 0.000 0.494 24 P HA 0.270 nan 4.420 nan 0.000 0.274 24 P C 0.819 178.165 177.300 0.075 0.000 1.246 24 P CA 0.268 63.419 63.100 0.085 0.000 0.795 24 P CB 1.001 32.724 31.700 0.037 0.000 1.006 25 A N 1.204 124.057 122.820 0.055 0.000 1.908 25 A HA -0.138 4.177 4.320 -0.008 0.000 0.218 25 A C 1.037 178.654 177.584 0.054 0.000 1.181 25 A CA 1.486 53.553 52.037 0.051 0.000 0.627 25 A CB -0.492 18.530 19.000 0.036 0.000 0.818 25 A HN 0.584 nan 8.150 nan 0.000 0.445 26 Q N -0.433 119.389 119.800 0.037 0.000 2.353 26 Q HA 0.438 4.773 4.340 -0.008 0.000 0.268 26 Q C -2.775 173.221 176.000 -0.005 0.000 1.045 26 Q CA -2.338 53.481 55.803 0.026 0.000 0.811 26 Q CB 1.765 30.509 28.738 0.010 0.000 1.305 26 Q HN 0.290 nan 8.270 nan 0.000 0.447 27 P HA 0.135 nan 4.420 nan 0.000 0.272 27 P C -0.502 176.701 177.300 -0.162 0.000 1.240 27 P CA -0.645 62.362 63.100 -0.154 0.000 0.791 27 P CB 0.772 32.233 31.700 -0.398 0.000 0.978 28 L N 1.550 122.657 121.223 -0.193 0.000 2.350 28 L HA 0.362 4.697 4.340 -0.008 0.000 0.275 28 L C -0.047 176.723 176.870 -0.168 0.000 1.099 28 L CA 0.152 54.897 54.840 -0.159 0.000 0.808 28 L CB 0.363 42.328 42.059 -0.156 0.000 1.149 28 L HN 0.255 nan 8.230 nan 0.000 0.442 29 K N 6.256 126.586 120.400 -0.117 0.000 2.376 29 K HA 0.590 4.906 4.320 -0.008 0.000 0.257 29 K C -1.503 175.061 176.600 -0.060 0.000 0.939 29 K CA -0.543 55.688 56.287 -0.095 0.000 0.809 29 K CB 1.784 34.240 32.500 -0.073 0.000 1.121 29 K HN 0.555 nan 8.250 nan 0.000 0.425 30 L N 2.159 123.350 121.223 -0.052 0.000 2.362 30 L HA 0.718 5.053 4.340 -0.008 0.000 0.275 30 L C -0.628 176.234 176.870 -0.013 0.000 0.998 30 L CA -0.897 53.929 54.840 -0.023 0.000 0.820 30 L CB 1.973 44.020 42.059 -0.021 0.000 1.270 30 L HN 0.710 nan 8.230 nan 0.000 0.415 31 A N 2.505 125.329 122.820 0.006 0.000 2.414 31 A HA 0.949 5.264 4.320 -0.008 0.000 0.306 31 A C -1.039 176.563 177.584 0.029 0.000 1.054 31 A CA -0.470 51.575 52.037 0.013 0.000 0.724 31 A CB 1.923 20.931 19.000 0.014 0.000 1.267 31 A HN 0.746 nan 8.150 nan 0.000 0.418 32 A N 0.671 123.508 122.820 0.028 0.000 2.371 32 A HA 0.814 5.129 4.320 -0.008 0.000 0.311 32 A C -0.327 177.283 177.584 0.042 0.000 1.068 32 A CA -0.308 51.754 52.037 0.042 0.000 0.744 32 A CB 1.497 20.517 19.000 0.033 0.000 1.239 32 A HN 1.538 nan 8.150 nan 0.000 0.435 33 S N 0.715 116.451 115.700 0.061 0.000 2.552 33 S HA 0.608 5.073 4.470 -0.008 0.000 0.314 33 S C -0.774 173.868 174.600 0.071 0.000 1.099 33 S CA -0.388 57.848 58.200 0.061 0.000 1.070 33 S CB 0.083 63.326 63.200 0.072 0.000 0.998 33 S HN 0.892 nan 8.310 nan 0.000 0.474 34 C N 3.629 122.953 119.300 0.041 0.000 2.561 34 C HA 0.982 5.437 4.460 -0.008 0.000 0.319 34 C C 0.180 175.174 174.990 0.007 0.000 1.198 34 C CA -0.664 58.364 59.018 0.016 0.000 1.665 34 C CB 0.783 28.518 27.740 -0.009 0.000 2.258 34 C HN 0.990 nan 8.230 nan 0.000 0.493 35 A N 1.651 124.462 122.820 -0.015 0.000 2.374 35 A HA 0.770 5.085 4.320 -0.008 0.000 0.305 35 A C -1.122 176.433 177.584 -0.047 0.000 1.053 35 A CA -0.292 51.740 52.037 -0.009 0.000 0.726 35 A CB 0.923 19.939 19.000 0.026 0.000 1.229 35 A HN 0.725 nan 8.150 nan 0.000 0.431 36 V N 4.230 124.119 119.914 -0.042 0.000 2.370 36 V HA 0.531 4.646 4.120 -0.008 0.000 0.279 36 V C 0.136 176.209 176.094 -0.034 0.000 1.029 36 V CA -0.128 62.131 62.300 -0.068 0.000 0.870 36 V CB 0.641 32.429 31.823 -0.058 0.000 0.984 36 V HN 0.817 nan 8.190 nan 0.000 0.451 37 I N 1.879 122.427 120.570 -0.036 0.000 3.002 37 I HA 0.693 4.858 4.170 -0.008 0.000 0.310 37 I C -0.044 176.069 176.117 -0.008 0.000 1.087 37 I CA -1.283 60.027 61.300 0.017 0.000 1.017 37 I CB 1.850 39.918 38.000 0.114 0.000 1.226 37 I HN 0.536 nan 8.210 nan 0.000 0.443 38 R N 2.793 123.289 120.500 -0.006 0.000 2.537 38 R HA 0.095 4.430 4.340 -0.008 0.000 0.280 38 R C -0.363 175.899 176.300 -0.064 0.000 1.058 38 R CA -0.203 55.869 56.100 -0.047 0.000 1.057 38 R CB 0.389 30.652 30.300 -0.063 0.000 0.973 38 R HN 0.779 nan 8.270 nan 0.000 0.438 39 N N 5.374 124.005 118.700 -0.114 0.000 2.415 39 N HA 0.131 4.866 4.740 -0.008 0.000 0.246 39 N C -2.051 173.231 175.510 -0.380 0.000 1.078 39 N CA -2.229 50.702 53.050 -0.198 0.000 0.942 39 N CB 1.490 39.891 38.487 -0.144 0.000 1.140 39 N HN 0.429 nan 8.380 nan 0.000 0.501 40 P HA -0.026 nan 4.420 nan 0.000 0.228 40 P C -0.220 176.463 177.300 -1.028 0.000 1.151 40 P CA 1.125 63.707 63.100 -0.863 0.000 0.770 40 P CB 0.012 30.996 31.700 -1.193 0.000 0.786 41 Y N -1.573 118.441 120.300 -0.477 0.000 2.531 41 Y HA 0.484 5.026 4.550 -0.013 0.000 0.249 41 Y C 1.187 176.968 175.900 -0.199 0.000 1.168 41 Y CA -1.039 56.826 58.100 -0.390 0.000 1.226 41 Y CB -0.682 37.422 38.460 -0.593 0.000 1.177 41 Y HN -0.193 nan 8.280 nan 0.000 0.527 42 A N 0.681 123.442 122.820 -0.099 0.000 2.540 42 A HA 0.406 4.721 4.320 -0.008 0.000 0.239 42 A C 1.640 179.247 177.584 0.038 0.000 1.061 42 A CA 1.037 53.088 52.037 0.023 0.000 0.758 42 A CB -0.710 18.273 19.000 -0.029 0.000 0.991 42 A HN 1.038 nan 8.150 nan 0.000 0.502 43 G N 1.512 110.361 108.800 0.082 0.000 2.157 43 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.248 43 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.248 43 G C 0.150 175.094 174.900 0.075 0.000 0.979 43 G CA 0.707 45.842 45.100 0.058 0.000 0.650 43 G HN 1.857 nan 8.290 nan 0.000 0.529 44 R N -2.087 118.484 120.500 0.117 0.000 2.734 44 R HA 0.618 4.954 4.340 -0.008 0.000 0.271 44 R C -1.055 175.359 176.300 0.189 0.000 1.021 44 R CA -1.175 55.005 56.100 0.133 0.000 0.893 44 R CB 0.850 31.210 30.300 0.100 0.000 1.244 44 R HN 0.441 nan 8.270 nan 0.000 0.464 45 Y N 1.566 121.906 120.300 0.066 0.000 2.452 45 Y HA 0.294 4.841 4.550 -0.005 0.000 0.348 45 Y C -0.734 175.199 175.900 0.054 0.000 0.985 45 Y CA -0.357 57.775 58.100 0.053 0.000 1.214 45 Y CB 1.151 39.623 38.460 0.019 0.000 1.136 45 Y HN 0.753 nan 8.280 nan 0.000 0.523 46 E N 8.642 128.552 120.200 -0.482 0.000 2.113 46 E HA 0.390 4.736 4.350 -0.008 0.000 0.273 46 E C -2.328 173.851 176.600 -0.702 0.000 0.924 46 E CA -2.845 53.308 56.400 -0.412 0.000 0.764 46 E CB 1.494 31.010 29.700 -0.307 0.000 1.104 46 E HN 0.431 nan 8.360 nan 0.000 0.406 47 P HA 0.016 nan 4.420 nan 0.000 0.219 47 P C -0.410 176.767 177.300 -0.205 0.000 1.150 47 P CA 0.727 63.641 63.100 -0.311 0.000 0.814 47 P CB 0.327 32.012 31.700 -0.025 0.000 0.787 48 D N -0.223 120.064 120.400 -0.188 0.000 2.472 48 D HA 0.275 4.910 4.640 -0.008 0.000 0.234 48 D C -0.288 175.895 176.300 -0.195 0.000 1.088 48 D CA -0.310 53.610 54.000 -0.134 0.000 0.882 48 D CB -0.110 40.651 40.800 -0.065 0.000 1.037 48 D HN -0.107 nan 8.370 nan 0.000 0.520 55 E N 1.018 121.191 120.200 -0.044 0.000 2.110 55 E HA -0.020 4.326 4.350 -0.008 0.000 0.193 55 E C 1.631 178.184 176.600 -0.078 0.000 0.988 55 E CA 1.669 58.054 56.400 -0.024 0.000 0.804 55 E CB -0.416 29.314 29.700 0.051 0.000 0.745 55 E HN 0.615 nan 8.360 nan 0.000 0.458 56 L N 0.035 121.147 121.223 -0.185 0.000 2.265 56 L HA -0.128 4.207 4.340 -0.008 0.000 0.215 56 L C 2.475 179.257 176.870 -0.146 0.000 1.117 56 L CA 0.851 55.560 54.840 -0.219 0.000 0.782 56 L CB -0.277 41.515 42.059 -0.444 0.000 0.914 56 L HN 0.098 nan 8.230 nan 0.000 0.441 57 R N 0.521 120.919 120.500 -0.170 0.000 2.117 57 R HA -0.199 4.136 4.340 -0.008 0.000 0.243 57 R C 2.548 178.792 176.300 -0.093 0.000 1.143 57 R CA 1.852 57.853 56.100 -0.165 0.000 0.968 57 R CB -0.420 29.812 30.300 -0.114 0.000 0.863 57 R HN 0.509 nan 8.270 nan 0.000 0.444 58 S N -0.281 115.391 115.700 -0.048 0.000 2.399 58 S HA -0.146 4.320 4.470 -0.008 0.000 0.231 58 S C 1.876 176.486 174.600 0.016 0.000 1.022 58 S CA 1.106 59.300 58.200 -0.012 0.000 0.983 58 S CB -0.470 62.731 63.200 0.000 0.000 0.803 58 S HN 0.335 nan 8.310 nan 0.000 0.480 59 L N 2.603 123.850 121.223 0.040 0.000 2.093 59 L HA 0.241 4.577 4.340 -0.008 0.000 0.208 59 L C 2.436 179.419 176.870 0.189 0.000 1.085 59 L CA 1.780 56.690 54.840 0.118 0.000 0.755 59 L CB -1.357 40.781 42.059 0.132 0.000 0.904 59 L HN 0.372 nan 8.230 nan 0.000 0.435 60 G N -1.677 107.179 108.800 0.094 0.000 2.446 60 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.217 60 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.217 60 G C 1.439 176.322 174.900 -0.028 0.000 1.168 60 G CA 1.244 46.294 45.100 -0.084 0.000 0.771 60 G HN 0.419 nan 8.290 nan 0.000 0.551 61 T N 1.097 115.635 114.554 -0.026 0.000 2.720 61 T HA -0.143 4.202 4.350 -0.008 0.000 0.268 61 T C 2.251 176.964 174.700 0.022 0.000 1.037 61 T CA 1.234 63.330 62.100 -0.006 0.000 1.144 61 T CB -0.256 68.608 68.868 -0.006 0.000 0.864 61 T HN 0.132 nan 8.240 nan 0.000 0.444 62 L N 0.974 122.221 121.223 0.040 0.000 1.989 62 L HA -0.018 4.317 4.340 -0.008 0.000 0.211 62 L C 2.209 179.115 176.870 0.059 0.000 1.071 62 L CA 1.689 56.558 54.840 0.048 0.000 0.749 62 L CB -0.667 41.427 42.059 0.057 0.000 0.890 62 L HN 0.253 nan 8.230 nan 0.000 0.431 63 L N -0.903 120.374 121.223 0.090 0.000 2.056 63 L HA -0.152 4.183 4.340 -0.008 0.000 0.207 63 L C 2.667 179.583 176.870 0.078 0.000 1.078 63 L CA 1.136 56.038 54.840 0.103 0.000 0.749 63 L CB -1.066 41.101 42.059 0.179 0.000 0.901 63 L HN 0.381 nan 8.230 nan 0.000 0.433 64 A N -0.199 122.657 122.820 0.060 0.000 1.898 64 A HA -0.174 4.141 4.320 -0.008 0.000 0.216 64 A C 2.369 179.976 177.584 0.038 0.000 1.181 64 A CA 2.205 54.268 52.037 0.042 0.000 0.620 64 A CB -0.877 18.132 19.000 0.014 0.000 0.819 64 A HN 0.369 nan 8.150 nan 0.000 0.442 65 T N -0.443 114.131 114.554 0.033 0.000 2.720 65 T HA -0.174 4.171 4.350 -0.008 0.000 0.268 65 T C 1.847 176.565 174.700 0.030 0.000 1.037 65 T CA 1.598 63.714 62.100 0.028 0.000 1.144 65 T CB -0.236 68.646 68.868 0.023 0.000 0.864 65 T HN 0.715 nan 8.240 nan 0.000 0.444 66 E N 0.600 120.821 120.200 0.035 0.000 2.085 66 E HA -0.122 4.223 4.350 -0.008 0.000 0.194 66 E C 2.144 178.764 176.600 0.033 0.000 0.994 66 E CA 0.921 57.341 56.400 0.033 0.000 0.801 66 E CB -0.220 29.502 29.700 0.038 0.000 0.743 66 E HN 0.442 nan 8.360 nan 0.000 0.453 67 L N 0.544 121.791 121.223 0.040 0.000 2.017 67 L HA -0.182 4.153 4.340 -0.008 0.000 0.208 67 L C 2.757 179.647 176.870 0.033 0.000 1.073 67 L CA 1.351 56.214 54.840 0.039 0.000 0.745 67 L CB -0.655 41.435 42.059 0.051 0.000 0.894 67 L HN 0.235 nan 8.230 nan 0.000 0.432 68 V N -3.368 116.565 119.914 0.032 0.000 2.427 68 V HA -0.210 3.906 4.120 -0.008 0.000 0.248 68 V C 1.900 178.007 176.094 0.021 0.000 1.051 68 V CA 1.848 64.164 62.300 0.026 0.000 1.048 68 V CB -0.693 31.145 31.823 0.025 0.000 0.666 68 V HN 0.317 nan 8.190 nan 0.000 0.456 69 D N 0.800 121.213 120.400 0.021 0.000 2.178 69 D HA -0.092 4.544 4.640 -0.008 0.000 0.202 69 D C 2.317 178.628 176.300 0.017 0.000 0.974 69 D CA 2.009 56.020 54.000 0.018 0.000 0.841 69 D CB -0.406 40.405 40.800 0.018 0.000 0.953 69 D HN 0.551 nan 8.370 nan 0.000 0.478 70 T N 0.465 115.030 114.554 0.019 0.000 2.770 70 T HA 0.028 4.373 4.350 -0.008 0.000 0.263 70 T C 2.092 176.800 174.700 0.013 0.000 1.039 70 T CA 0.571 62.681 62.100 0.016 0.000 1.142 70 T CB 0.011 68.890 68.868 0.018 0.000 0.868 70 T HN 0.110 nan 8.240 nan 0.000 0.435 71 L N -0.067 121.165 121.223 0.014 0.000 2.416 71 L HA 0.351 4.686 4.340 -0.008 0.000 0.216 71 L C 1.138 178.015 176.870 0.012 0.000 1.098 71 L CA 0.011 54.858 54.840 0.011 0.000 0.840 71 L CB -0.265 41.800 42.059 0.011 0.000 0.981 71 L HN 0.462 nan 8.230 nan 0.000 0.462 72 G N -0.214 108.594 108.800 0.015 0.000 3.209 72 G HA2 -0.143 3.812 3.960 -0.008 0.000 0.686 72 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.686 72 G C 0.421 175.331 174.900 0.017 0.000 1.065 72 G CA -0.090 45.019 45.100 0.015 0.000 0.812 72 G HN 0.079 nan 8.290 nan 0.000 0.573 73 K N 0.520 120.930 120.400 0.017 0.000 2.103 73 K HA -0.113 4.202 4.320 -0.008 0.000 0.207 73 K C 1.888 178.500 176.600 0.020 0.000 1.048 73 K CA 2.419 58.717 56.287 0.017 0.000 0.930 73 K CB -0.415 32.095 32.500 0.016 0.000 0.716 73 K HN 0.675 nan 8.250 nan 0.000 0.444 74 D N 0.335 120.748 120.400 0.022 0.000 2.363 74 D HA -0.032 4.604 4.640 -0.008 0.000 0.220 74 D C 0.513 176.834 176.300 0.035 0.000 0.994 74 D CA 0.378 54.395 54.000 0.029 0.000 0.890 74 D CB 0.267 41.082 40.800 0.024 0.000 0.906 74 D HN 0.418 nan 8.370 nan 0.000 0.530 75 N N 0.266 118.983 118.700 0.029 0.000 2.236 75 N HA 0.040 4.775 4.740 -0.008 0.000 0.196 75 N C 0.066 175.594 175.510 0.030 0.000 1.114 75 N CA -0.098 52.971 53.050 0.030 0.000 0.859 75 N CB 1.196 39.695 38.487 0.020 0.000 0.982 75 N HN 0.103 nan 8.380 nan 0.000 0.493 76 I N 1.256 121.838 120.570 0.020 0.000 2.352 76 I HA 0.131 4.296 4.170 -0.008 0.000 0.290 76 I C 1.087 177.195 176.117 -0.015 0.000 1.036 76 I CA 0.179 61.476 61.300 -0.005 0.000 1.336 76 I CB 0.852 38.833 38.000 -0.033 0.000 1.407 76 I HN 0.025 nan 8.210 nan 0.000 0.497 77 E N 4.218 124.430 120.200 0.020 0.000 2.474 77 E HA 0.153 4.498 4.350 -0.008 0.000 0.215 77 E C -0.122 176.521 176.600 0.072 0.000 0.867 77 E CA 0.232 56.701 56.400 0.115 0.000 1.135 77 E CB 1.366 31.287 29.700 0.368 0.000 1.147 77 E HN 0.559 nan 8.360 nan 0.000 0.534 78 V N -0.941 118.976 119.914 0.006 0.000 3.007 78 V HA 0.681 4.796 4.120 -0.008 0.000 0.311 78 V C -1.398 174.706 176.094 0.016 0.000 1.120 78 V CA -1.046 61.259 62.300 0.009 0.000 0.980 78 V CB 1.563 33.467 31.823 0.135 0.000 1.033 78 V HN 0.144 nan 8.190 nan 0.000 0.429 79 Y N -0.047 120.244 120.300 -0.016 0.000 2.670 79 Y HA 0.930 5.476 4.550 -0.006 0.000 0.334 79 Y C -0.528 175.321 175.900 -0.084 0.000 1.185 79 Y CA -1.570 56.504 58.100 -0.045 0.000 1.053 79 Y CB 1.009 39.434 38.460 -0.058 0.000 1.298 79 Y HN 1.167 nan 8.280 nan 0.000 0.459 80 S N 0.249 116.004 115.700 0.092 0.000 2.636 80 S HA 0.759 5.224 4.470 -0.008 0.000 0.268 80 S C -2.149 172.437 174.600 -0.023 0.000 1.159 80 S CA -0.809 57.376 58.200 -0.025 0.000 0.815 80 S CB 1.460 64.674 63.200 0.022 0.000 1.130 80 S HN 1.066 nan 8.310 nan 0.000 0.471 81 K N 0.678 121.078 120.400 -0.000 0.000 2.532 81 K HA 0.898 5.213 4.320 -0.008 0.000 0.265 81 K C -1.220 175.491 176.600 0.185 0.000 0.948 81 K CA -0.985 55.371 56.287 0.115 0.000 0.842 81 K CB 1.813 34.279 32.500 -0.057 0.000 1.392 81 K HN 0.835 nan 8.250 nan 0.000 0.436 82 A N 0.764 123.776 122.820 0.320 0.000 2.606 82 A HA 0.872 5.187 4.320 -0.008 0.000 0.293 82 A C -1.841 175.798 177.584 0.092 0.000 1.082 82 A CA -0.501 51.641 52.037 0.176 0.000 0.685 82 A CB 1.896 20.952 19.000 0.094 0.000 1.284 82 A HN 1.082 nan 8.150 nan 0.000 0.408 83 A N 0.550 123.379 122.820 0.015 0.000 2.488 83 A HA 0.764 5.079 4.320 -0.008 0.000 0.298 83 A C -1.278 176.229 177.584 -0.128 0.000 1.044 83 A CA -0.288 51.667 52.037 -0.136 0.000 0.693 83 A CB 0.874 19.855 19.000 -0.031 0.000 1.272 83 A HN 0.901 nan 8.150 nan 0.000 0.402 84 I N 2.448 122.886 120.570 -0.220 0.000 2.447 84 I HA 0.406 4.571 4.170 -0.008 0.000 0.287 84 I C -0.703 175.287 176.117 -0.211 0.000 1.023 84 I CA -0.943 60.272 61.300 -0.141 0.000 1.083 84 I CB 1.934 39.904 38.000 -0.049 0.000 1.245 84 I HN 0.327 nan 8.210 nan 0.000 0.434 85 V N 4.816 124.639 119.914 -0.153 0.000 2.481 85 V HA 0.509 4.624 4.120 -0.008 0.000 0.286 85 V C 0.957 176.997 176.094 -0.090 0.000 1.042 85 V CA -0.514 61.715 62.300 -0.119 0.000 0.928 85 V CB 1.554 33.357 31.823 -0.034 0.000 0.986 85 V HN 0.885 nan 8.190 nan 0.000 0.462 86 G N 1.692 110.449 108.800 -0.071 0.000 2.636 86 G HA2 0.321 4.276 3.960 -0.008 0.000 0.246 86 G HA3 0.321 4.276 3.960 -0.008 0.000 0.246 86 G C 1.155 176.034 174.900 -0.036 0.000 1.216 86 G CA 0.154 45.221 45.100 -0.055 0.000 0.854 86 G HN 1.084 nan 8.290 nan 0.000 0.572 87 V N -1.900 117.992 119.914 -0.038 0.000 2.913 87 V HA -0.037 4.078 4.120 -0.008 0.000 0.260 87 V C 1.398 177.484 176.094 -0.013 0.000 1.098 87 V CA 1.976 64.256 62.300 -0.034 0.000 1.121 87 V CB -0.350 31.451 31.823 -0.036 0.000 0.714 87 V HN 0.429 nan 8.190 nan 0.000 0.487 88 D N 1.217 121.618 120.400 0.001 0.000 2.340 88 D HA 0.231 4.866 4.640 -0.008 0.000 0.220 88 D C 1.204 177.543 176.300 0.065 0.000 1.039 88 D CA 0.993 55.005 54.000 0.021 0.000 0.866 88 D CB 0.441 41.249 40.800 0.013 0.000 0.913 88 D HN 0.641 nan 8.370 nan 0.000 0.523 89 G N 0.103 108.954 108.800 0.085 0.000 2.583 89 G HA2 0.525 4.480 3.960 -0.008 0.000 0.280 89 G HA3 0.525 4.480 3.960 -0.008 0.000 0.280 89 G C -0.085 174.819 174.900 0.007 0.000 1.376 89 G CA -0.512 44.706 45.100 0.198 0.000 1.043 89 G HN 0.171 nan 8.290 nan 0.000 0.538 93 H N -1.001 118.149 119.070 0.134 0.000 2.457 93 H HA 0.090 4.641 4.556 -0.008 0.000 0.294 93 H C 1.776 177.292 175.328 0.314 0.000 1.064 93 H CA 0.947 57.141 56.048 0.244 0.000 1.330 93 H CB 0.406 30.284 29.762 0.193 0.000 1.395 93 H HN 0.228 nan 8.280 nan 0.000 0.541 94 G N 0.141 109.122 108.800 0.300 0.000 2.492 94 G HA2 -0.028 3.928 3.960 -0.008 0.000 0.214 94 G HA3 -0.028 3.928 3.960 -0.008 0.000 0.214 94 G C 1.822 176.904 174.900 0.303 0.000 1.147 94 G CA 0.416 45.679 45.100 0.272 0.000 0.809 94 G HN 0.416 nan 8.290 nan 0.000 0.533 95 A N 1.064 124.036 122.820 0.254 0.000 2.070 95 A HA 0.044 4.359 4.320 -0.008 0.000 0.220 95 A C 2.605 180.350 177.584 0.268 0.000 1.159 95 A CA 1.934 54.153 52.037 0.304 0.000 0.656 95 A CB -0.677 18.463 19.000 0.233 0.000 0.800 95 A HN 0.871 nan 8.150 nan 0.000 0.453 96 V N -3.960 116.081 119.914 0.211 0.000 2.688 96 V HA -0.233 3.882 4.120 -0.008 0.000 0.256 96 V C 1.992 178.090 176.094 0.007 0.000 1.084 96 V CA 1.578 63.924 62.300 0.077 0.000 1.103 96 V CB -1.207 30.635 31.823 0.032 0.000 0.688 96 V HN 0.775 nan 8.190 nan 0.000 0.480 97 W N 0.014 121.206 121.300 -0.179 0.000 2.678 97 W HA -0.029 4.629 4.660 -0.004 0.000 0.256 97 W C 2.382 178.734 176.519 -0.279 0.000 1.280 97 W CA 0.895 58.054 57.345 -0.311 0.000 1.345 97 W CB -0.108 29.251 29.460 -0.168 0.000 1.118 97 W HN 0.453 nan 8.180 nan 0.000 0.629 98 H N 0.065 119.084 119.070 -0.084 0.000 2.290 98 H HA -0.208 4.343 4.556 -0.009 0.000 0.298 98 H C 1.972 177.079 175.328 -0.367 0.000 1.087 98 H CA 2.147 58.089 56.048 -0.176 0.000 1.291 98 H CB -0.526 29.183 29.762 -0.088 0.000 1.369 98 H HN 0.329 nan 8.280 nan 0.000 0.492 99 E N 0.469 120.445 120.200 -0.375 0.000 2.033 99 E HA -0.065 4.280 4.350 -0.008 0.000 0.189 99 E C 2.444 178.595 176.600 -0.747 0.000 0.979 99 E CA 0.684 56.568 56.400 -0.860 0.000 0.802 99 E CB 0.076 29.188 29.700 -0.980 0.000 0.763 99 E HN 0.338 nan 8.360 nan 0.000 0.449 100 A N 0.681 123.131 122.820 -0.617 0.000 1.902 100 A HA -0.096 4.220 4.320 -0.008 0.000 0.217 100 A C 2.323 179.358 177.584 -0.915 0.000 1.181 100 A CA 1.886 53.551 52.037 -0.621 0.000 0.623 100 A CB -0.997 17.720 19.000 -0.473 0.000 0.818 100 A HN 0.441 nan 8.150 nan 0.000 0.443 101 G N -1.067 106.836 108.800 -1.496 0.000 2.408 101 G HA2 0.187 4.143 3.960 -0.008 0.000 0.213 101 G HA3 0.187 4.143 3.960 -0.008 0.000 0.213 101 G C 1.511 175.935 174.900 -0.794 0.000 1.177 101 G CA 1.092 45.135 45.100 -1.761 0.000 0.802 101 G HN 0.665 nan 8.290 nan 0.000 0.533 102 G N 0.188 108.639 108.800 -0.582 0.000 2.433 102 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.216 102 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.216 102 G C 1.564 176.444 174.900 -0.034 0.000 1.186 102 G CA 0.951 45.892 45.100 -0.266 0.000 0.779 102 G HN 0.368 nan 8.290 nan 0.000 0.543 103 W N 1.502 122.631 121.300 -0.286 0.000 2.358 103 W HA 0.413 5.046 4.660 -0.045 0.000 0.303 103 W C 2.139 178.545 176.519 -0.189 0.000 1.208 103 W CA -0.333 56.894 57.345 -0.197 0.000 1.274 103 W CB -1.138 28.226 29.460 -0.160 0.000 1.138 103 W HN 0.275 nan 8.180 nan 0.000 0.515 107 S N 0.948 116.641 115.700 -0.012 0.000 2.368 107 S HA -0.078 4.387 4.470 -0.008 0.000 0.224 107 S C 1.831 176.430 174.600 -0.002 0.000 1.029 107 S CA 1.535 59.727 58.200 -0.014 0.000 0.988 107 S CB 0.010 63.203 63.200 -0.012 0.000 0.838 107 S HN 0.057 nan 8.310 nan 0.000 0.462 108 V N 1.960 121.876 119.914 0.003 0.000 2.392 108 V HA -0.113 4.003 4.120 -0.008 0.000 0.249 108 V C 1.793 177.897 176.094 0.018 0.000 1.059 108 V CA 1.444 63.750 62.300 0.010 0.000 1.051 108 V CB -0.591 31.239 31.823 0.013 0.000 0.658 108 V HN 0.449 nan 8.190 nan 0.000 0.455 109 L N 0.163 121.403 121.223 0.028 0.000 2.591 109 L HA 0.296 4.632 4.340 -0.008 0.000 0.228 109 L C 1.533 178.415 176.870 0.020 0.000 1.133 109 L CA 0.742 55.599 54.840 0.028 0.000 0.880 109 L CB -0.474 41.611 42.059 0.043 0.000 1.033 109 L HN 0.537 nan 8.230 nan 0.000 0.450 110 G N 0.287 109.095 108.800 0.013 0.000 2.182 110 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.248 110 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.248 110 G C 0.143 175.046 174.900 0.006 0.000 1.042 110 G CA -0.060 45.044 45.100 0.007 0.000 0.775 110 G HN 0.405 nan 8.290 nan 0.000 0.501 111 E N -2.019 118.182 120.200 0.002 0.000 2.298 111 E HA -0.140 4.205 4.350 -0.008 0.000 0.235 111 E C -1.343 175.269 176.600 0.019 0.000 1.167 111 E CA 1.152 57.547 56.400 -0.008 0.000 0.708 111 E CB -1.992 27.685 29.700 -0.038 0.000 1.236 111 E HN 0.724 nan 8.360 nan 0.000 0.386 112 P HA 0.033 nan 4.420 nan 0.000 0.269 112 P C 0.846 178.179 177.300 0.053 0.000 1.215 112 P CA -0.107 63.009 63.100 0.027 0.000 0.780 112 P CB 0.870 32.458 31.700 -0.187 0.000 0.898 113 K N 0.198 120.640 120.400 0.071 0.000 2.361 113 K HA 0.158 4.474 4.320 -0.008 0.000 0.196 113 K C 1.206 177.859 176.600 0.089 0.000 1.039 113 K CA 0.254 56.584 56.287 0.072 0.000 1.001 113 K CB -0.092 32.464 32.500 0.092 0.000 0.795 113 K HN 0.552 nan 8.250 nan 0.000 0.495 117 P HA 0.789 nan 4.420 nan 0.000 0.274 117 P C -0.762 176.524 177.300 -0.022 0.000 1.256 117 P CA -0.214 62.832 63.100 -0.089 0.000 0.795 117 P CB 1.734 33.311 31.700 -0.205 0.000 1.038 118 A N -0.343 122.512 122.820 0.058 0.000 2.608 118 A HA 0.662 4.977 4.320 -0.008 0.000 0.292 118 A C -1.630 176.017 177.584 0.104 0.000 1.066 118 A CA -0.565 51.519 52.037 0.078 0.000 0.676 118 A CB 1.609 20.675 19.000 0.111 0.000 1.277 118 A HN 0.440 nan 8.150 nan 0.000 0.413 119 V N 0.806 120.773 119.914 0.087 0.000 3.120 119 V HA 0.863 4.978 4.120 -0.008 0.000 0.303 119 V C -1.575 174.568 176.094 0.081 0.000 1.238 119 V CA -0.242 62.114 62.300 0.094 0.000 1.008 119 V CB 2.310 34.183 31.823 0.082 0.000 1.064 119 V HN 1.433 nan 8.190 nan 0.000 0.434 120 K N 4.206 124.656 120.400 0.083 0.000 2.555 120 K HA 0.989 5.304 4.320 -0.008 0.000 0.279 120 K C -1.264 175.362 176.600 0.043 0.000 0.986 120 K CA -0.467 55.855 56.287 0.059 0.000 0.880 120 K CB 2.307 34.846 32.500 0.064 0.000 1.474 120 K HN 1.441 nan 8.250 nan 0.000 0.433 121 A N 0.725 123.544 122.820 -0.002 0.000 2.610 121 A HA 0.590 4.906 4.320 -0.008 0.000 0.291 121 A C -1.632 175.885 177.584 -0.112 0.000 1.086 121 A CA -0.803 51.192 52.037 -0.070 0.000 0.677 121 A CB 1.842 20.760 19.000 -0.137 0.000 1.278 121 A HN 0.342 nan 8.150 nan 0.000 0.414 122 V N 0.716 120.545 119.914 -0.142 0.000 2.394 122 V HA 0.787 4.902 4.120 -0.008 0.000 0.282 122 V C 0.475 176.429 176.094 -0.233 0.000 1.031 122 V CA 0.591 62.806 62.300 -0.142 0.000 0.881 122 V CB 0.739 32.504 31.823 -0.098 0.000 0.982 122 V HN 1.782 nan 8.190 nan 0.000 0.451 123 A N 3.359 126.041 122.820 -0.230 0.000 2.581 123 A HA 0.869 5.185 4.320 -0.008 0.000 0.290 123 A C -0.148 177.350 177.584 -0.143 0.000 1.119 123 A CA -0.213 51.639 52.037 -0.309 0.000 0.670 123 A CB 1.577 20.163 19.000 -0.690 0.000 1.280 123 A HN 0.839 nan 8.150 nan 0.000 0.425 124 T N -0.527 113.973 114.554 -0.091 0.000 2.849 124 T HA 0.631 4.976 4.350 -0.008 0.000 0.284 124 T C 0.641 175.357 174.700 0.027 0.000 1.004 124 T CA 0.194 62.284 62.100 -0.017 0.000 1.021 124 T CB 0.863 69.735 68.868 0.007 0.000 1.013 124 T HN 2.098 nan 8.240 nan 0.000 0.527 125 A N 0.423 123.251 122.820 0.013 0.000 2.540 125 A HA 0.510 4.826 4.320 -0.008 0.000 0.239 125 A C 1.653 179.261 177.584 0.040 0.000 1.061 125 A CA 0.205 52.252 52.037 0.016 0.000 0.758 125 A CB -1.352 17.648 19.000 -0.000 0.000 0.991 125 A HN 2.337 nan 8.150 nan 0.000 0.502 126 G N 0.284 109.108 108.800 0.041 0.000 2.175 126 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.244 126 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.244 126 G C 0.184 175.118 174.900 0.056 0.000 0.982 126 G CA 0.426 45.547 45.100 0.034 0.000 0.641 126 G HN 1.515 nan 8.290 nan 0.000 0.527 127 Y N 2.956 123.238 120.300 -0.030 0.000 2.610 127 Y HA 0.488 5.032 4.550 -0.009 0.000 0.332 127 Y C 1.125 177.010 175.900 -0.026 0.000 1.201 127 Y CA 0.342 58.427 58.100 -0.026 0.000 1.465 127 Y CB 0.394 38.836 38.460 -0.030 0.000 1.283 127 Y HN 0.351 nan 8.280 nan 0.000 0.563 132 P HA 0.525 nan 4.420 nan 0.000 0.285 132 P C -0.710 176.632 177.300 0.070 0.000 1.259 132 P CA -0.187 62.955 63.100 0.071 0.000 0.794 132 P CB 1.992 33.735 31.700 0.071 0.000 0.940 133 V N 1.175 121.156 119.914 0.112 0.000 2.864 133 V HA 0.762 4.877 4.120 -0.008 0.000 0.314 133 V C -0.318 175.919 176.094 0.239 0.000 1.073 133 V CA -0.682 61.684 62.300 0.109 0.000 0.956 133 V CB 1.783 33.673 31.823 0.112 0.000 1.023 133 V HN 0.883 nan 8.190 nan 0.000 0.435 134 H N 1.432 120.657 119.070 0.258 0.000 2.960 134 H HA 0.512 5.064 4.556 -0.007 0.000 0.338 134 H C -1.651 173.772 175.328 0.158 0.000 1.261 134 H CA -0.870 55.319 56.048 0.235 0.000 1.136 134 H CB 1.645 31.608 29.762 0.337 0.000 1.875 134 H HN 0.728 nan 8.280 nan 0.000 0.550 135 Y N 2.522 122.920 120.300 0.165 0.000 2.526 135 Y HA 0.054 4.601 4.550 -0.004 0.000 0.330 135 Y C 1.784 177.634 175.900 -0.084 0.000 1.156 135 Y CA -0.074 57.992 58.100 -0.057 0.000 1.419 135 Y CB 0.464 38.759 38.460 -0.276 0.000 1.250 135 Y HN 0.633 nan 8.280 nan 0.000 0.540 136 I N 2.153 122.244 120.570 -0.798 0.000 2.614 136 I HA -0.191 3.974 4.170 -0.008 0.000 0.258 136 I C 0.893 176.504 176.117 -0.844 0.000 1.189 136 I CA 1.427 62.100 61.300 -1.045 0.000 1.462 136 I CB -0.218 36.928 38.000 -1.424 0.000 1.092 136 I HN 0.601 nan 8.210 nan 0.000 0.442 137 H N 1.690 120.231 119.070 -0.881 0.000 2.648 137 H HA 0.570 5.121 4.556 -0.007 0.000 0.265 137 H C 0.261 175.483 175.328 -0.177 0.000 0.961 137 H CA 0.613 56.385 56.048 -0.460 0.000 1.185 137 H CB 0.795 30.290 29.762 -0.446 0.000 1.449 137 H HN 0.492 nan 8.280 nan 0.000 0.523 138 A N 0.808 123.623 122.820 -0.007 0.000 2.522 138 A HA 0.260 4.576 4.320 -0.008 0.000 0.290 138 A C 1.049 178.702 177.584 0.115 0.000 1.047 138 A CA -0.030 52.090 52.037 0.138 0.000 0.935 138 A CB 0.326 19.443 19.000 0.195 0.000 1.451 138 A HN 0.156 nan 8.150 nan 0.000 0.398 139 S N 1.182 116.864 115.700 -0.031 0.000 2.419 139 S HA -0.212 4.253 4.470 -0.008 0.000 0.235 139 S C 1.234 175.701 174.600 -0.222 0.000 1.019 139 S CA 1.950 59.930 58.200 -0.366 0.000 0.982 139 S CB -0.645 62.180 63.200 -0.626 0.000 0.789 139 S HN 0.746 nan 8.310 nan 0.000 0.490 140 Y N 1.585 121.867 120.300 -0.030 0.000 2.529 140 Y HA 0.301 4.847 4.550 -0.008 0.000 0.290 140 Y C 0.781 176.630 175.900 -0.086 0.000 1.177 140 Y CA -0.324 57.805 58.100 0.050 0.000 1.305 140 Y CB -0.094 38.391 38.460 0.042 0.000 1.047 140 Y HN 0.072 nan 8.280 nan 0.000 0.522 141 V N 2.225 122.075 119.914 -0.107 0.000 2.400 141 V HA -0.102 4.013 4.120 -0.008 0.000 0.263 141 V C 1.557 177.357 176.094 -0.490 0.000 1.026 141 V CA 0.434 62.565 62.300 -0.283 0.000 1.077 141 V CB 0.483 32.005 31.823 -0.501 0.000 1.054 141 V HN 0.371 nan 8.190 nan 0.000 0.477 142 R N 3.506 123.856 120.500 -0.250 0.000 2.115 142 R HA -0.126 4.209 4.340 -0.008 0.000 0.230 142 R C 2.313 178.539 176.300 -0.123 0.000 1.111 142 R CA 1.650 57.659 56.100 -0.152 0.000 0.976 142 R CB -0.026 30.354 30.300 0.133 0.000 0.870 142 R HN 0.851 nan 8.270 nan 0.000 0.445 143 S N -0.798 114.866 115.700 -0.060 0.000 2.442 143 S HA -0.145 4.320 4.470 -0.008 0.000 0.236 143 S C 1.162 175.770 174.600 0.014 0.000 1.007 143 S CA 1.184 59.401 58.200 0.029 0.000 0.965 143 S CB -0.301 62.947 63.200 0.079 0.000 0.773 143 S HN 0.490 nan 8.310 nan 0.000 0.504 144 H N -0.180 118.723 119.070 -0.278 0.000 2.575 144 H HA 0.429 4.980 4.556 -0.009 0.000 0.267 144 H C -0.378 174.899 175.328 -0.084 0.000 0.966 144 H CA -1.055 54.883 56.048 -0.184 0.000 1.165 144 H CB -0.182 29.477 29.762 -0.172 0.000 1.433 144 H HN 0.338 nan 8.280 nan 0.000 0.544 145 F N 1.500 121.549 119.950 0.166 0.000 2.578 145 F HA 0.175 4.697 4.527 -0.009 0.000 0.376 145 F C 0.990 176.836 175.800 0.076 0.000 1.085 145 F CA 0.397 58.476 58.000 0.130 0.000 1.260 145 F CB 0.018 39.077 39.000 0.099 0.000 1.095 145 F HN 0.149 nan 8.300 nan 0.000 0.573 146 N N -0.065 118.791 118.700 0.259 0.000 3.308 146 N HA 0.520 5.256 4.740 -0.008 0.000 0.276 146 N C -1.717 173.856 175.510 0.106 0.000 1.533 146 N CA -0.616 52.514 53.050 0.133 0.000 0.878 146 N CB 1.992 40.519 38.487 0.066 0.000 1.566 146 N HN 0.366 nan 8.380 nan 0.000 0.546 147 S N 0.109 115.845 115.700 0.060 0.000 2.570 147 S HA 0.682 5.148 4.470 -0.008 0.000 0.270 147 S C -1.239 173.374 174.600 0.022 0.000 1.149 147 S CA -0.577 57.649 58.200 0.045 0.000 0.837 147 S CB 1.759 64.980 63.200 0.036 0.000 1.124 147 S HN 0.514 nan 8.310 nan 0.000 0.465 148 I N 1.113 121.694 120.570 0.019 0.000 2.722 148 I HA 0.434 4.599 4.170 -0.008 0.000 0.295 148 I C -0.964 175.153 176.117 0.000 0.000 1.161 148 I CA -0.469 60.834 61.300 0.005 0.000 1.032 148 I CB 1.873 39.876 38.000 0.006 0.000 1.244 148 I HN 0.700 nan 8.210 nan 0.000 0.421 149 E N 7.107 127.299 120.200 -0.013 0.000 2.283 149 E HA 0.487 4.832 4.350 -0.008 0.000 0.278 149 E C -1.089 175.497 176.600 -0.024 0.000 1.027 149 E CA -0.553 55.831 56.400 -0.027 0.000 0.843 149 E CB 1.328 31.003 29.700 -0.043 0.000 1.062 149 E HN 0.541 nan 8.360 nan 0.000 0.401 150 I N -0.058 120.496 120.570 -0.027 0.000 3.108 150 I HA 0.944 5.109 4.170 -0.008 0.000 0.312 150 I C -0.080 176.014 176.117 -0.038 0.000 1.095 150 I CA -0.709 60.579 61.300 -0.021 0.000 1.000 150 I CB 2.405 40.404 38.000 -0.001 0.000 1.229 150 I HN 0.627 nan 8.210 nan 0.000 0.454 151 G N 2.473 111.255 108.800 -0.030 0.000 2.337 151 G HA2 0.364 4.319 3.960 -0.008 0.000 0.310 151 G HA3 0.364 4.319 3.960 -0.008 0.000 0.310 151 G C -1.841 173.044 174.900 -0.025 0.000 1.534 151 G CA -0.909 44.172 45.100 -0.031 0.000 0.982 151 G HN 0.739 nan 8.290 nan 0.000 0.672 152 I N 1.436 121.994 120.570 -0.021 0.000 2.533 152 I HA 0.279 4.444 4.170 -0.008 0.000 0.290 152 I C 1.357 177.465 176.117 -0.014 0.000 1.056 152 I CA -0.847 60.442 61.300 -0.019 0.000 1.057 152 I CB 2.160 40.147 38.000 -0.023 0.000 1.240 152 I HN 0.687 nan 8.210 nan 0.000 0.423 153 Q N 4.265 124.057 119.800 -0.013 0.000 2.112 153 Q HA -0.215 4.121 4.340 -0.008 0.000 0.206 153 Q C 0.652 176.648 176.000 -0.005 0.000 0.987 153 Q CA 2.200 57.997 55.803 -0.009 0.000 0.858 153 Q CB 0.130 28.862 28.738 -0.010 0.000 0.905 153 Q HN 0.821 nan 8.270 nan 0.000 0.420 154 D N -1.241 119.154 120.400 -0.009 0.000 2.559 154 D HA 0.387 5.023 4.640 -0.008 0.000 0.234 154 D C -0.577 175.714 176.300 -0.016 0.000 1.226 154 D CA 0.014 54.008 54.000 -0.010 0.000 0.830 154 D CB 0.212 41.005 40.800 -0.011 0.000 1.028 154 D HN 0.200 nan 8.370 nan 0.000 0.492 155 A N 0.912 123.722 122.820 -0.016 0.000 2.606 155 A HA 0.644 4.959 4.320 -0.008 0.000 0.293 155 A C -3.067 174.503 177.584 -0.024 0.000 1.082 155 A CA -1.394 50.626 52.037 -0.029 0.000 0.685 155 A CB 1.861 20.836 19.000 -0.041 0.000 1.284 155 A HN -0.020 nan 8.150 nan 0.000 0.408 156 P HA 0.305 nan 4.420 nan 0.000 0.280 156 P C -0.501 176.772 177.300 -0.046 0.000 1.244 156 P CA -0.053 63.007 63.100 -0.067 0.000 0.784 156 P CB 0.716 32.353 31.700 -0.104 0.000 0.913 157 R N 3.775 124.249 120.500 -0.043 0.000 2.726 157 R HA 0.136 4.472 4.340 -0.008 0.000 0.272 157 R C -1.338 174.940 176.300 -0.037 0.000 1.097 157 R CA -1.360 54.720 56.100 -0.033 0.000 1.198 157 R CB -0.768 29.514 30.300 -0.030 0.000 1.114 157 R HN 0.320 nan 8.270 nan 0.000 0.550 158 P HA -0.160 nan 4.420 nan 0.000 0.216 158 P C 0.134 177.418 177.300 -0.026 0.000 1.150 158 P CA 1.587 64.671 63.100 -0.026 0.000 0.843 158 P CB 0.222 31.909 31.700 -0.020 0.000 0.787 159 R N -0.718 119.761 120.500 -0.035 0.000 2.694 159 R HA 0.237 4.572 4.340 -0.008 0.000 0.334 159 R C 0.285 176.548 176.300 -0.062 0.000 1.143 159 R CA 0.038 56.111 56.100 -0.045 0.000 1.073 159 R CB 0.233 30.503 30.300 -0.050 0.000 1.366 159 R HN 0.366 nan 8.270 nan 0.000 0.577 160 E N 0.507 120.670 120.200 -0.062 0.000 2.378 160 E HA 0.539 4.885 4.350 -0.008 0.000 0.265 160 E C -0.684 175.846 176.600 -0.117 0.000 0.932 160 E CA -0.938 55.414 56.400 -0.081 0.000 0.795 160 E CB 2.468 32.122 29.700 -0.077 0.000 1.296 160 E HN -0.024 nan 8.360 nan 0.000 0.438 161 I N 1.534 121.995 120.570 -0.181 0.000 2.619 161 I HA 0.330 4.495 4.170 -0.008 0.000 0.292 161 I C -1.095 174.731 176.117 -0.486 0.000 1.100 161 I CA -0.793 60.274 61.300 -0.388 0.000 1.043 161 I CB 2.051 39.697 38.000 -0.590 0.000 1.239 161 I HN 0.259 nan 8.210 nan 0.000 0.420 162 L N 5.689 126.594 121.223 -0.530 0.000 2.280 162 L HA 0.593 4.928 4.340 -0.008 0.000 0.287 162 L C -1.568 174.919 176.870 -0.638 0.000 1.023 162 L CA -0.272 54.315 54.840 -0.421 0.000 0.819 162 L CB 0.712 42.638 42.059 -0.222 0.000 1.212 162 L HN 0.371 nan 8.230 nan 0.000 0.420 163 F N 4.032 123.715 119.950 -0.445 0.000 2.469 163 F HA 0.793 5.330 4.527 0.016 0.000 0.332 163 F C 0.372 175.850 175.800 -0.537 0.000 1.103 163 F CA -0.490 56.981 58.000 -0.881 0.000 0.979 163 F CB 2.041 40.085 39.000 -1.593 0.000 1.137 163 F HN 0.514 nan 8.300 nan 0.000 0.463 164 A N 3.783 126.518 122.820 -0.142 0.000 2.515 164 A HA 0.895 5.210 4.320 -0.008 0.000 0.298 164 A C -1.700 176.109 177.584 0.374 0.000 1.059 164 A CA -0.637 51.475 52.037 0.125 0.000 0.698 164 A CB 1.459 20.495 19.000 0.060 0.000 1.289 164 A HN 0.728 nan 8.150 nan 0.000 0.404 165 L N 1.276 122.664 121.223 0.275 0.000 2.341 165 L HA 0.819 5.154 4.340 -0.008 0.000 0.267 165 L C -0.591 176.354 176.870 0.125 0.000 1.009 165 L CA -0.951 54.016 54.840 0.212 0.000 0.819 165 L CB 2.090 44.251 42.059 0.171 0.000 1.323 165 L HN 0.536 nan 8.230 nan 0.000 0.425 169 T N -2.671 111.876 114.554 -0.011 0.000 3.086 169 T HA 0.576 4.921 4.350 -0.008 0.000 0.250 169 T C 1.130 175.828 174.700 -0.003 0.000 1.074 169 T CA 1.262 63.361 62.100 -0.002 0.000 0.988 169 T CB 0.331 69.188 68.868 -0.018 0.000 0.988 169 T HN 2.131 nan 8.240 nan 0.000 0.530 170 G N 0.506 109.268 108.800 -0.062 0.000 2.356 170 G HA2 0.533 4.489 3.960 -0.008 0.000 0.281 170 G HA3 0.533 4.489 3.960 -0.008 0.000 0.281 170 G C -1.134 173.426 174.900 -0.566 0.000 1.246 170 G CA -0.412 44.571 45.100 -0.195 0.000 0.889 170 G HN 0.501 nan 8.290 nan 0.000 0.486 171 A N -0.342 122.053 122.820 -0.708 0.000 2.296 171 A HA 0.726 5.041 4.320 -0.008 0.000 0.264 171 A C 0.813 178.215 177.584 -0.302 0.000 1.097 171 A CA -0.190 51.446 52.037 -0.669 0.000 0.811 171 A CB 0.164 18.931 19.000 -0.388 0.000 1.072 171 A HN 0.712 nan 8.150 nan 0.000 0.495 172 R N -0.312 120.071 120.500 -0.195 0.000 2.640 172 R HA 0.087 4.422 4.340 -0.008 0.000 0.270 172 R C 1.506 177.724 176.300 -0.137 0.000 1.024 172 R CA 0.458 56.487 56.100 -0.118 0.000 1.085 172 R CB 0.273 30.549 30.300 -0.041 0.000 0.963 172 R HN 0.694 nan 8.270 nan 0.000 0.426 173 V N -0.013 119.781 119.914 -0.200 0.000 2.568 173 V HA -0.191 3.924 4.120 -0.008 0.000 0.253 173 V C 0.841 176.741 176.094 -0.323 0.000 1.072 173 V CA 1.428 63.543 62.300 -0.308 0.000 1.084 173 V CB -0.479 31.085 31.823 -0.433 0.000 0.676 173 V HN 0.708 nan 8.190 nan 0.000 0.469 174 H N 0.416 119.494 119.070 0.013 0.000 2.505 174 H HA 0.693 5.245 4.556 -0.007 0.000 0.260 174 H C 0.860 176.198 175.328 0.017 0.000 1.168 174 H CA -0.470 55.591 56.048 0.021 0.000 0.945 174 H CB -0.046 29.737 29.762 0.035 0.000 1.800 174 H HN 0.579 nan 8.280 nan 0.000 0.586 175 A N 2.292 125.158 122.820 0.077 0.000 2.566 175 A HA 0.152 4.468 4.320 -0.008 0.000 0.245 175 A C 1.144 178.766 177.584 0.064 0.000 1.056 175 A CA 0.249 52.319 52.037 0.055 0.000 0.757 175 A CB -0.131 18.875 19.000 0.011 0.000 0.979 175 A HN 0.755 nan 8.150 nan 0.000 0.508 176 R N 2.249 122.787 120.500 0.065 0.000 2.472 176 R HA 0.234 4.570 4.340 -0.008 0.000 0.368 176 R C -1.095 175.234 176.300 0.049 0.000 0.825 176 R CA -0.243 55.888 56.100 0.053 0.000 1.025 176 R CB -0.688 29.644 30.300 0.052 0.000 1.541 176 R HN 0.493 nan 8.270 nan 0.000 0.589 177 L N 0.974 122.231 121.223 0.057 0.000 2.910 177 L HA 0.387 4.723 4.340 -0.008 0.000 0.252 177 L C 0.989 177.893 176.870 0.057 0.000 1.195 177 L CA 0.271 55.148 54.840 0.061 0.000 1.003 177 L CB 0.737 42.845 42.059 0.081 0.000 1.328 177 L HN 0.634 nan 8.230 nan 0.000 0.540 178 G N 0.782 109.608 108.800 0.043 0.000 2.550 178 G HA2 -0.046 3.909 3.960 -0.008 0.000 0.277 178 G HA3 -0.046 3.909 3.960 -0.008 0.000 0.277 178 G C 0.484 175.407 174.900 0.039 0.000 1.190 178 G CA -0.095 45.025 45.100 0.033 0.000 0.971 178 G HN 0.942 nan 8.290 nan 0.000 0.559 179 G N -1.978 106.846 108.800 0.040 0.000 2.782 179 G HA2 0.253 4.209 3.960 -0.008 0.000 0.228 179 G HA3 0.253 4.209 3.960 -0.008 0.000 0.228 179 G C 0.032 174.941 174.900 0.015 0.000 1.372 179 G CA 0.257 45.387 45.100 0.050 0.000 0.862 179 G HN 2.276 nan 8.290 nan 0.000 0.547 180 L N 1.225 122.458 121.223 0.017 0.000 2.499 180 L HA 0.544 4.879 4.340 -0.008 0.000 0.273 180 L C 1.527 178.353 176.870 -0.073 0.000 1.195 180 L CA 1.110 55.936 54.840 -0.024 0.000 0.882 180 L CB 0.303 42.360 42.059 -0.003 0.000 1.133 180 L HN 1.368 nan 8.230 nan 0.000 0.483 181 T N 1.015 115.515 114.554 -0.090 0.000 2.945 181 T HA 0.384 4.729 4.350 -0.008 0.000 0.286 181 T C 1.029 175.611 174.700 -0.196 0.000 1.025 181 T CA -0.765 61.253 62.100 -0.137 0.000 1.039 181 T CB 1.176 69.992 68.868 -0.086 0.000 1.068 181 T HN 0.656 nan 8.240 nan 0.000 0.497 182 K N 0.506 120.716 120.400 -0.317 0.000 2.074 182 K HA -0.186 4.129 4.320 -0.008 0.000 0.209 182 K C 1.954 178.484 176.600 -0.117 0.000 1.048 182 K CA 1.966 58.043 56.287 -0.350 0.000 0.926 182 K CB -0.169 32.102 32.500 -0.380 0.000 0.713 182 K HN 0.645 nan 8.250 nan 0.000 0.444 183 E N 0.216 120.363 120.200 -0.089 0.000 2.204 183 E HA -0.093 4.252 4.350 -0.008 0.000 0.194 183 E C 1.559 178.140 176.600 -0.033 0.000 0.989 183 E CA 1.029 57.405 56.400 -0.039 0.000 0.824 183 E CB -0.018 29.664 29.700 -0.031 0.000 0.756 183 E HN 0.339 nan 8.360 nan 0.000 0.477 184 A N 0.485 123.275 122.820 -0.051 0.000 2.218 184 A HA 0.102 4.418 4.320 -0.008 0.000 0.209 184 A C 0.726 178.272 177.584 -0.064 0.000 1.168 184 A CA -0.212 51.796 52.037 -0.048 0.000 0.804 184 A CB 0.123 19.093 19.000 -0.049 0.000 0.834 184 A HN 0.043 nan 8.150 nan 0.000 0.482 185 V N 2.008 121.877 119.914 -0.074 0.000 2.509 185 V HA 0.089 4.204 4.120 -0.008 0.000 0.297 185 V C 1.382 177.339 176.094 -0.229 0.000 1.014 185 V CA 1.297 63.513 62.300 -0.140 0.000 1.127 185 V CB 0.648 32.415 31.823 -0.093 0.000 0.925 185 V HN 0.677 nan 8.190 nan 0.000 0.480 186 S N 2.460 117.991 115.700 -0.282 0.000 2.648 186 S HA 0.065 4.531 4.470 -0.008 0.000 0.270 186 S C 1.092 175.580 174.600 -0.187 0.000 1.082 186 S CA 0.407 58.487 58.200 -0.199 0.000 1.116 186 S CB 0.432 63.593 63.200 -0.064 0.000 1.040 186 S HN 0.332 nan 8.310 nan 0.000 0.572 187 V N 1.710 121.489 119.914 -0.225 0.000 2.535 187 V HA 0.070 4.185 4.120 -0.008 0.000 0.246 187 V C 0.914 177.004 176.094 -0.006 0.000 1.045 187 V CA 1.297 63.548 62.300 -0.082 0.000 1.058 187 V CB -1.207 30.578 31.823 -0.063 0.000 0.689 187 V HN 0.706 nan 8.190 nan 0.000 0.461 188 H N 0.712 119.790 119.070 0.014 0.000 2.862 188 H HA -0.153 4.398 4.556 -0.009 0.000 0.290 188 H C 0.772 176.111 175.328 0.018 0.000 1.211 188 H CA 1.028 57.085 56.048 0.014 0.000 1.140 188 H CB -1.447 28.313 29.762 -0.004 0.000 1.341 188 H HN 0.793 nan 8.280 nan 0.000 0.392 189 D N -0.672 119.773 120.400 0.075 0.000 2.349 189 D HA 0.221 4.856 4.640 -0.008 0.000 0.214 189 D C 1.821 178.163 176.300 0.069 0.000 1.063 189 D CA 0.777 54.815 54.000 0.064 0.000 0.847 189 D CB 0.267 41.094 40.800 0.045 0.000 0.933 189 D HN 0.560 nan 8.370 nan 0.000 0.513 190 G N 0.316 109.163 108.800 0.078 0.000 2.194 190 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.236 190 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.236 190 G C 0.980 175.936 174.900 0.092 0.000 0.987 190 G CA 0.412 45.562 45.100 0.084 0.000 0.635 190 G HN 0.436 nan 8.290 nan 0.000 0.520 191 Q N -0.886 118.983 119.800 0.114 0.000 2.581 191 Q HA 0.331 4.666 4.340 -0.008 0.000 0.222 191 Q C 1.478 177.613 176.000 0.225 0.000 0.904 191 Q CA 0.348 56.290 55.803 0.231 0.000 0.923 191 Q CB 0.792 29.703 28.738 0.289 0.000 1.117 191 Q HN 0.505 nan 8.270 nan 0.000 0.618 192 R N 0.000 120.539 120.500 0.065 0.000 2.786 192 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 192 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 192 R CB 0.000 30.237 30.300 -0.106 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535