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 3bdm_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.747 174.700 0.078 0.000 1.109 1 T CA 0.000 62.148 62.100 0.079 0.000 1.349 1 T CB 0.000 68.901 68.868 0.055 0.000 0.612 2 T N 2.897 117.489 114.554 0.064 0.000 2.879 2 T HA 0.788 5.138 4.350 0.000 0.000 0.290 2 T C -0.471 174.254 174.700 0.041 0.000 0.993 2 T CA -0.798 61.334 62.100 0.053 0.000 0.975 2 T CB 1.552 70.460 68.868 0.066 0.000 0.981 2 T HN 0.856 nan 8.240 nan 0.000 0.439 3 T N 2.223 116.793 114.554 0.027 0.000 2.971 3 T HA 0.773 5.123 4.350 0.000 0.000 0.304 3 T C -0.888 173.828 174.700 0.027 0.000 1.038 3 T CA -1.006 61.116 62.100 0.037 0.000 1.007 3 T CB 1.289 70.184 68.868 0.045 0.000 1.055 3 T HN 0.508 nan 8.240 nan 0.000 0.451 4 L N -0.197 121.059 121.223 0.055 0.000 2.359 4 L HA 1.077 5.417 4.340 0.000 0.000 0.256 4 L C -1.226 175.723 176.870 0.131 0.000 1.026 4 L CA -1.476 53.412 54.840 0.079 0.000 0.828 4 L CB 1.026 43.125 42.059 0.067 0.000 1.406 4 L HN 1.252 nan 8.230 nan 0.000 0.413 5 A N 1.912 124.841 122.820 0.182 0.000 2.512 5 A HA 0.752 5.072 4.320 0.000 0.000 0.294 5 A C -1.426 176.272 177.584 0.190 0.000 1.054 5 A CA -0.407 51.709 52.037 0.132 0.000 0.756 5 A CB 1.001 20.080 19.000 0.131 0.000 1.293 5 A HN 0.975 nan 8.150 nan 0.000 0.395 6 F N -0.056 119.933 119.950 0.065 0.000 2.599 6 F HA 0.887 5.414 4.527 0.000 0.000 0.311 6 F C -0.389 175.496 175.800 0.141 0.000 1.076 6 F CA -1.025 56.993 58.000 0.030 0.000 0.937 6 F CB 1.532 40.509 39.000 -0.039 0.000 1.282 6 F HN 0.618 nan 8.300 nan 0.000 0.460 7 R N 2.346 123.017 120.500 0.284 0.000 2.486 7 R HA 0.778 5.118 4.340 0.000 0.000 0.286 7 R C -1.376 175.116 176.300 0.319 0.000 0.999 7 R CA -0.586 55.660 56.100 0.244 0.000 0.993 7 R CB 1.424 31.863 30.300 0.231 0.000 1.084 7 R HN 0.881 nan 8.270 nan 0.000 0.487 8 F N -0.805 118.807 119.950 -0.563 0.000 3.052 8 F HA 0.201 4.728 4.527 0.000 0.000 0.323 8 F C -1.071 173.742 175.800 -1.644 0.000 1.178 8 F CA -1.428 55.791 58.000 -1.302 0.000 0.892 8 F CB 0.977 39.709 39.000 -0.447 0.000 1.416 8 F HN 0.272 nan 8.300 nan 0.000 0.488 9 Q N 2.616 121.226 119.800 -1.984 0.000 2.604 9 Q HA -0.057 4.283 4.340 0.000 0.000 0.307 9 Q C 0.230 175.717 176.000 -0.855 0.000 1.208 9 Q CA 0.324 55.612 55.803 -0.859 0.000 1.059 9 Q CB 0.445 29.012 28.738 -0.285 0.000 1.127 9 Q HN 0.720 nan 8.270 nan 0.000 0.425 10 K N 2.514 122.953 120.400 0.065 0.000 2.702 10 K HA -0.172 4.148 4.320 0.000 0.000 0.197 10 K C 0.792 177.424 176.600 0.053 0.000 1.024 10 K CA 1.137 57.454 56.287 0.051 0.000 0.913 10 K CB -0.726 31.797 32.500 0.038 0.000 0.766 10 K HN 0.682 nan 8.250 nan 0.000 0.503 11 G N -0.791 107.586 108.800 -0.705 0.000 3.377 11 G HA2 0.668 4.628 3.960 0.000 0.000 0.182 11 G HA3 0.668 4.628 3.960 0.000 0.000 0.182 11 G C -0.935 174.027 174.900 0.103 0.000 1.166 11 G CA -0.773 44.287 45.100 -0.066 0.000 0.771 11 G HN 0.117 nan 8.290 nan 0.000 0.701 12 I N 1.066 121.830 120.570 0.324 0.000 2.545 12 I HA 0.415 4.585 4.170 0.000 0.000 0.292 12 I C -1.110 175.133 176.117 0.211 0.000 1.040 12 I CA -0.705 60.735 61.300 0.234 0.000 1.068 12 I CB 2.428 40.519 38.000 0.152 0.000 1.251 12 I HN 0.084 nan 8.210 nan 0.000 0.424 13 I N 6.135 126.561 120.570 -0.240 0.000 2.404 13 I HA 0.472 4.642 4.170 0.000 0.000 0.293 13 I C -0.366 175.623 176.117 -0.213 0.000 0.992 13 I CA -0.757 60.340 61.300 -0.338 0.000 1.149 13 I CB 1.840 39.287 38.000 -0.922 0.000 1.315 13 I HN 0.142 nan 8.210 nan 0.000 0.446 14 V N 5.148 125.079 119.914 0.029 0.000 2.525 14 V HA 0.788 4.908 4.120 0.000 0.000 0.299 14 V C -0.089 176.094 176.094 0.148 0.000 1.034 14 V CA -0.548 61.799 62.300 0.079 0.000 0.863 14 V CB 1.778 33.643 31.823 0.070 0.000 0.999 14 V HN 0.892 nan 8.190 nan 0.000 0.423 15 A N 4.683 127.575 122.820 0.120 0.000 2.393 15 A HA 1.005 5.325 4.320 0.000 0.000 0.306 15 A C -0.808 176.838 177.584 0.103 0.000 1.050 15 A CA -0.514 51.602 52.037 0.131 0.000 0.724 15 A CB 2.134 21.200 19.000 0.111 0.000 1.248 15 A HN 1.652 nan 8.150 nan 0.000 0.424 16 V N -0.267 119.712 119.914 0.109 0.000 3.188 16 V HA 0.817 4.937 4.120 0.000 0.000 0.305 16 V C -0.757 175.384 176.094 0.078 0.000 1.232 16 V CA -0.617 61.731 62.300 0.080 0.000 1.043 16 V CB 1.930 33.792 31.823 0.065 0.000 1.068 16 V HN 1.014 nan 8.190 nan 0.000 0.439 17 D N 1.242 121.678 120.400 0.059 0.000 2.530 17 D HA 0.524 5.164 4.640 0.000 0.000 0.282 17 D C 0.390 176.715 176.300 0.042 0.000 1.204 17 D CA 0.148 54.177 54.000 0.049 0.000 1.093 17 D CB 1.558 42.381 40.800 0.038 0.000 1.154 17 D HN 1.321 nan 8.370 nan 0.000 0.593 18 S N -2.229 113.487 115.700 0.026 0.000 3.041 18 S HA 0.172 4.642 4.470 0.000 0.000 0.250 18 S C 0.081 174.680 174.600 -0.002 0.000 0.898 18 S CA -0.834 57.376 58.200 0.017 0.000 1.100 18 S CB -0.061 63.151 63.200 0.020 0.000 1.149 18 S HN 0.553 nan 8.310 nan 0.000 0.540 19 R N 1.434 121.933 120.500 -0.001 0.000 2.312 19 R HA 0.770 5.110 4.340 0.000 0.000 0.311 19 R C -0.762 175.530 176.300 -0.014 0.000 1.004 19 R CA -0.118 55.972 56.100 -0.017 0.000 0.902 19 R CB 1.026 31.321 30.300 -0.009 0.000 1.073 19 R HN 0.384 nan 8.270 nan 0.000 0.457 20 A N 3.160 125.957 122.820 -0.039 0.000 2.330 20 A HA 0.541 4.861 4.320 0.000 0.000 0.313 20 A C -0.654 176.894 177.584 -0.060 0.000 1.124 20 A CA -0.649 51.366 52.037 -0.036 0.000 0.774 20 A CB 1.492 20.477 19.000 -0.026 0.000 1.198 20 A HN 0.849 nan 8.150 nan 0.000 0.465 21 T N -1.356 113.166 114.554 -0.055 0.000 2.907 21 T HA 0.844 5.194 4.350 0.000 0.000 0.290 21 T C -0.349 174.341 174.700 -0.016 0.000 1.066 21 T CA -0.276 61.792 62.100 -0.053 0.000 1.012 21 T CB 2.006 70.827 68.868 -0.079 0.000 1.184 21 T HN 1.875 nan 8.240 nan 0.000 0.522 22 A N 0.415 123.275 122.820 0.067 0.000 2.876 22 A HA 0.790 5.110 4.320 0.000 0.000 0.309 22 A C 0.754 178.402 177.584 0.107 0.000 1.168 22 A CA 0.120 52.210 52.037 0.089 0.000 0.762 22 A CB -0.143 18.971 19.000 0.189 0.000 1.262 22 A HN 2.260 nan 8.150 nan 0.000 0.435 23 G N 2.080 110.882 108.800 0.004 0.000 2.498 23 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 23 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 23 G C 0.463 175.445 174.900 0.136 0.000 1.170 23 G CA 0.281 45.411 45.100 0.050 0.000 0.944 23 G HN 0.798 nan 8.290 nan 0.000 0.567 24 N N 0.546 119.369 118.700 0.204 0.000 2.398 24 N HA 0.062 4.802 4.740 0.000 0.000 0.188 24 N C 0.511 176.172 175.510 0.252 0.000 1.122 24 N CA 0.520 53.716 53.050 0.242 0.000 0.866 24 N CB 0.188 38.782 38.487 0.179 0.000 0.970 24 N HN 0.577 nan 8.380 nan 0.000 0.462 25 W N 2.082 123.408 121.300 0.044 0.000 2.322 25 W HA 0.287 4.947 4.660 -0.000 0.000 0.307 25 W C -1.047 175.486 176.519 0.024 0.000 1.220 25 W CA -0.462 56.898 57.345 0.025 0.000 1.210 25 W CB 0.814 30.279 29.460 0.008 0.000 1.223 25 W HN -0.388 nan 8.180 nan 0.000 0.511 26 V N 8.691 128.196 119.914 -0.683 0.000 2.372 26 V HA 0.081 4.201 4.120 0.000 0.000 0.261 26 V C 1.160 176.633 176.094 -1.035 0.000 1.055 26 V CA 0.478 62.397 62.300 -0.636 0.000 0.930 26 V CB 0.207 31.764 31.823 -0.444 0.000 1.031 26 V HN 0.800 nan 8.190 nan 0.000 0.479 27 A N 4.204 126.692 122.820 -0.553 0.000 1.872 27 A HA 0.138 4.458 4.320 0.000 0.000 0.214 27 A C 1.220 178.699 177.584 -0.175 0.000 1.187 27 A CA 1.284 53.172 52.037 -0.250 0.000 0.614 27 A CB 0.095 19.113 19.000 0.029 0.000 0.826 27 A HN 0.739 nan 8.150 nan 0.000 0.442 28 S N -2.383 113.226 115.700 -0.152 0.000 2.537 28 S HA 0.474 4.944 4.470 0.000 0.000 0.270 28 S C -0.654 173.890 174.600 -0.093 0.000 1.142 28 S CA -0.587 57.554 58.200 -0.098 0.000 0.870 28 S CB 1.382 64.557 63.200 -0.042 0.000 1.112 28 S HN 0.268 nan 8.310 nan 0.000 0.466 29 Q N 1.524 121.279 119.800 -0.075 0.000 2.189 29 Q HA 0.145 4.485 4.340 0.000 0.000 0.223 29 Q C 0.552 176.534 176.000 -0.030 0.000 0.828 29 Q CA 0.359 56.128 55.803 -0.058 0.000 0.967 29 Q CB 1.169 29.866 28.738 -0.068 0.000 1.139 29 Q HN 0.848 nan 8.270 nan 0.000 0.497 30 T N -2.721 111.818 114.554 -0.024 0.000 3.293 30 T HA 0.349 4.699 4.350 0.000 0.000 0.276 30 T C 0.334 175.032 174.700 -0.003 0.000 1.003 30 T CA -0.254 61.840 62.100 -0.009 0.000 0.916 30 T CB -0.033 68.830 68.868 -0.009 0.000 1.134 30 T HN -0.226 nan 8.240 nan 0.000 0.530 31 V N 1.727 121.639 119.914 -0.003 0.000 2.649 31 V HA 0.419 4.539 4.120 0.000 0.000 0.292 31 V C 0.028 176.128 176.094 0.009 0.000 1.055 31 V CA -0.769 61.531 62.300 0.001 0.000 1.023 31 V CB 0.948 32.770 31.823 -0.001 0.000 0.992 31 V HN 0.326 nan 8.190 nan 0.000 0.480 32 K N 3.482 123.884 120.400 0.003 0.000 2.266 32 K HA 0.333 4.653 4.320 0.000 0.000 0.274 32 K C 0.475 177.072 176.600 -0.005 0.000 1.090 32 K CA 0.043 56.332 56.287 0.004 0.000 0.925 32 K CB 0.497 32.988 32.500 -0.016 0.000 1.225 32 K HN 0.438 nan 8.250 nan 0.000 0.458 33 K N 0.877 121.281 120.400 0.007 0.000 2.476 33 K HA 0.112 4.432 4.320 0.000 0.000 0.196 33 K C -0.337 176.238 176.600 -0.042 0.000 1.025 33 K CA 0.089 56.374 56.287 -0.004 0.000 1.138 33 K CB 0.399 32.908 32.500 0.016 0.000 0.860 33 K HN 0.145 nan 8.250 nan 0.000 0.515 34 V N 2.818 122.680 119.914 -0.086 0.000 2.376 34 V HA 0.238 4.358 4.120 0.000 0.000 0.287 34 V C -0.422 175.527 176.094 -0.241 0.000 1.015 34 V CA -0.856 61.305 62.300 -0.231 0.000 0.834 34 V CB 1.534 33.087 31.823 -0.450 0.000 1.001 34 V HN 0.093 nan 8.190 nan 0.000 0.428 35 I N 3.976 124.426 120.570 -0.199 0.000 2.325 35 I HA 0.331 4.501 4.170 0.000 0.000 0.291 35 I C 0.713 176.708 176.117 -0.203 0.000 1.019 35 I CA -0.239 60.973 61.300 -0.146 0.000 1.302 35 I CB 1.351 39.312 38.000 -0.064 0.000 1.401 35 I HN 0.688 nan 8.210 nan 0.000 0.485 36 E N 6.538 126.627 120.200 -0.184 0.000 1.856 36 E HA 0.204 4.554 4.350 0.000 0.000 0.263 36 E C 1.275 177.889 176.600 0.023 0.000 1.137 36 E CA -0.178 56.134 56.400 -0.146 0.000 1.007 36 E CB 0.586 30.226 29.700 -0.099 0.000 1.117 36 E HN 0.486 nan 8.360 nan 0.000 0.438 37 I N 1.993 122.580 120.570 0.028 0.000 2.315 37 I HA -0.296 3.874 4.170 0.000 0.000 0.251 37 I C 0.523 176.703 176.117 0.106 0.000 1.125 37 I CA 1.243 62.578 61.300 0.059 0.000 1.392 37 I CB -0.809 37.230 38.000 0.064 0.000 1.065 37 I HN 0.564 nan 8.210 nan 0.000 0.424 38 N N -3.299 115.519 118.700 0.197 0.000 4.574 38 N HA 0.063 4.803 4.740 0.000 0.000 0.208 38 N C -2.702 172.938 175.510 0.217 0.000 1.237 38 N CA -0.917 52.239 53.050 0.177 0.000 0.836 38 N CB 0.305 38.880 38.487 0.147 0.000 1.504 38 N HN -0.388 nan 8.380 nan 0.000 0.492 39 P HA -0.090 nan 4.420 nan 0.000 0.223 39 P C -0.408 176.245 177.300 -1.077 0.000 1.138 39 P CA 1.544 64.152 63.100 -0.820 0.000 0.787 39 P CB -0.162 30.920 31.700 -1.030 0.000 0.752 40 F N -3.988 116.011 119.950 0.082 0.000 2.856 40 F HA 0.285 4.812 4.527 0.000 0.000 0.338 40 F C 0.750 176.717 175.800 0.279 0.000 1.100 40 F CA -0.249 57.838 58.000 0.145 0.000 1.150 40 F CB 0.397 39.446 39.000 0.081 0.000 1.101 40 F HN -0.273 nan 8.300 nan 0.000 0.548 41 L N 1.567 123.062 121.223 0.452 0.000 2.370 41 L HA 0.671 5.011 4.340 0.000 0.000 0.266 41 L C -0.965 176.028 176.870 0.206 0.000 1.002 41 L CA -0.753 54.270 54.840 0.307 0.000 0.818 41 L CB 2.882 45.069 42.059 0.213 0.000 1.325 41 L HN -0.115 nan 8.230 nan 0.000 0.418 42 L N 1.240 122.510 121.223 0.079 0.000 2.409 42 L HA 0.774 5.114 4.340 0.000 0.000 0.262 42 L C -0.202 176.627 176.870 -0.069 0.000 0.992 42 L CA -0.606 54.164 54.840 -0.117 0.000 0.817 42 L CB 2.352 44.253 42.059 -0.262 0.000 1.350 42 L HN 0.652 nan 8.230 nan 0.000 0.411 43 G N -0.051 108.678 108.800 -0.118 0.000 2.524 43 G HA2 0.674 4.634 3.960 0.000 0.000 0.310 43 G HA3 0.674 4.634 3.960 0.000 0.000 0.310 43 G C -0.812 174.038 174.900 -0.084 0.000 1.279 43 G CA -0.383 44.684 45.100 -0.054 0.000 0.974 43 G HN 0.482 nan 8.290 nan 0.000 0.484 44 T N -0.671 113.865 114.554 -0.030 0.000 2.855 44 T HA 0.663 5.013 4.350 0.000 0.000 0.281 44 T C -0.019 174.684 174.700 0.005 0.000 1.007 44 T CA -0.760 61.327 62.100 -0.022 0.000 1.009 44 T CB 1.892 70.767 68.868 0.013 0.000 0.983 44 T HN 0.519 nan 8.240 nan 0.000 0.455 45 M N 2.974 122.577 119.600 0.005 0.000 2.101 45 M HA 0.638 5.118 4.480 0.000 0.000 0.340 45 M C -1.201 175.117 176.300 0.029 0.000 1.057 45 M CA -0.546 54.766 55.300 0.020 0.000 0.984 45 M CB 0.431 33.039 32.600 0.013 0.000 1.560 45 M HN 1.014 nan 8.290 nan 0.000 0.435 46 A N 3.943 126.785 122.820 0.037 0.000 2.520 46 A HA 0.882 5.202 4.320 0.000 0.000 0.298 46 A C -0.097 177.509 177.584 0.038 0.000 1.051 46 A CA 0.184 52.246 52.037 0.042 0.000 0.690 46 A CB 1.150 20.186 19.000 0.060 0.000 1.281 46 A HN 1.379 nan 8.150 nan 0.000 0.402 47 G N 0.582 109.399 108.800 0.029 0.000 2.516 47 G HA2 0.382 4.342 3.960 0.000 0.000 0.220 47 G HA3 0.382 4.342 3.960 0.000 0.000 0.220 47 G C 0.656 175.561 174.900 0.009 0.000 1.165 47 G CA 0.056 45.167 45.100 0.020 0.000 1.013 47 G HN 2.241 nan 8.290 nan 0.000 0.590 48 G N 0.353 109.159 108.800 0.010 0.000 2.361 48 G HA2 0.632 4.592 3.960 0.000 0.000 0.260 48 G HA3 0.632 4.592 3.960 0.000 0.000 0.260 48 G C 1.167 176.077 174.900 0.017 0.000 1.261 48 G CA 1.340 46.443 45.100 0.006 0.000 0.897 48 G HN 1.883 nan 8.290 nan 0.000 0.499 49 A N 3.478 126.304 122.820 0.009 0.000 1.841 49 A HA 0.096 4.416 4.320 0.000 0.000 0.216 49 A C 2.831 180.431 177.584 0.027 0.000 1.199 49 A CA 2.588 54.635 52.037 0.016 0.000 0.621 49 A CB -1.015 17.990 19.000 0.008 0.000 0.835 49 A HN 1.367 nan 8.150 nan 0.000 0.445 50 A N -0.211 122.617 122.820 0.012 0.000 1.917 50 A HA -0.257 4.063 4.320 0.000 0.000 0.219 50 A C 1.764 179.369 177.584 0.036 0.000 1.182 50 A CA 2.207 54.249 52.037 0.009 0.000 0.633 50 A CB -0.870 18.105 19.000 -0.042 0.000 0.819 50 A HN 0.503 nan 8.150 nan 0.000 0.448 51 D N -0.593 119.830 120.400 0.039 0.000 2.158 51 D HA -0.141 4.499 4.640 0.000 0.000 0.197 51 D C 2.018 178.456 176.300 0.230 0.000 0.995 51 D CA 1.513 55.593 54.000 0.133 0.000 0.846 51 D CB -0.539 40.321 40.800 0.100 0.000 0.941 51 D HN 0.494 nan 8.370 nan 0.000 0.456 52 C N -0.062 119.323 119.300 0.143 0.000 2.543 52 C HA -0.025 4.435 4.460 0.000 0.000 0.281 52 C C 2.682 177.753 174.990 0.136 0.000 1.276 52 C CA 0.152 59.254 59.018 0.139 0.000 1.700 52 C CB -0.882 26.904 27.740 0.077 0.000 2.093 52 C HN 0.398 nan 8.230 nan 0.000 0.488 53 Q N -0.358 119.498 119.800 0.093 0.000 2.112 53 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 53 Q C 1.949 177.994 176.000 0.075 0.000 0.987 53 Q CA 2.139 57.981 55.803 0.065 0.000 0.858 53 Q CB -0.269 28.497 28.738 0.047 0.000 0.905 53 Q HN 0.749 nan 8.270 nan 0.000 0.420 54 F N -1.057 118.845 119.950 -0.081 0.000 2.053 54 F HA -0.149 4.378 4.527 0.000 0.000 0.292 54 F C 1.491 177.195 175.800 -0.161 0.000 1.125 54 F CA 1.476 59.355 58.000 -0.202 0.000 1.193 54 F CB -0.523 38.232 39.000 -0.408 0.000 0.996 54 F HN 0.120 nan 8.300 nan 0.000 0.470 55 W N 1.049 122.548 121.300 0.332 0.000 2.421 55 W HA -0.100 4.560 4.660 -0.000 0.000 0.270 55 W C 2.281 178.929 176.519 0.214 0.000 1.233 55 W CA 1.048 58.528 57.345 0.225 0.000 1.226 55 W CB -0.218 29.319 29.460 0.127 0.000 1.121 55 W HN 0.151 nan 8.180 nan 0.000 0.579 56 E N -0.861 119.520 120.200 0.301 0.000 2.170 56 E HA -0.110 4.240 4.350 0.000 0.000 0.191 56 E C 2.021 178.685 176.600 0.107 0.000 0.981 56 E CA 1.337 57.855 56.400 0.197 0.000 0.830 56 E CB -0.132 29.635 29.700 0.113 0.000 0.775 56 E HN 0.097 nan 8.360 nan 0.000 0.470 57 T N 0.363 114.933 114.554 0.026 0.000 2.777 57 T HA -0.181 4.169 4.350 0.000 0.000 0.266 57 T C 1.186 175.858 174.700 -0.048 0.000 1.040 57 T CA 1.141 63.210 62.100 -0.052 0.000 1.141 57 T CB -0.332 68.455 68.868 -0.136 0.000 0.868 57 T HN 0.399 nan 8.240 nan 0.000 0.444 58 W N 1.699 122.855 121.300 -0.240 0.000 2.338 58 W HA -0.105 4.555 4.660 0.000 0.000 0.304 58 W C 1.848 178.367 176.519 -0.001 0.000 1.212 58 W CA 0.567 57.811 57.345 -0.169 0.000 1.264 58 W CB -0.682 28.693 29.460 -0.141 0.000 1.142 58 W HN 0.146 nan 8.180 nan 0.000 0.512 59 L N 1.580 122.866 121.223 0.106 0.000 2.042 59 L HA -0.012 4.328 4.340 0.000 0.000 0.210 59 L C 2.490 179.230 176.870 -0.218 0.000 1.076 59 L CA 2.714 57.475 54.840 -0.132 0.000 0.749 59 L CB -1.525 40.599 42.059 0.110 0.000 0.893 59 L HN 0.141 nan 8.230 nan 0.000 0.432 60 G N -1.663 107.070 108.800 -0.111 0.000 2.476 60 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 60 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 60 G C 1.587 176.402 174.900 -0.142 0.000 1.164 60 G CA 1.009 46.056 45.100 -0.088 0.000 0.768 60 G HN 0.497 nan 8.290 nan 0.000 0.560 61 S N 0.451 116.023 115.700 -0.212 0.000 2.359 61 S HA -0.148 4.322 4.470 0.000 0.000 0.224 61 S C 2.460 176.902 174.600 -0.263 0.000 1.035 61 S CA 1.410 59.478 58.200 -0.219 0.000 1.018 61 S CB -0.272 62.778 63.200 -0.249 0.000 0.876 61 S HN 0.351 nan 8.310 nan 0.000 0.448 62 Q N 0.498 120.020 119.800 -0.462 0.000 2.135 62 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 62 Q C 2.568 178.454 176.000 -0.190 0.000 0.981 62 Q CA 1.113 56.670 55.803 -0.409 0.000 0.856 62 Q CB -1.153 27.166 28.738 -0.698 0.000 0.902 62 Q HN 0.580 nan 8.270 nan 0.000 0.425 63 C N 0.408 119.613 119.300 -0.159 0.000 2.453 63 C HA -0.102 4.358 4.460 0.000 0.000 0.277 63 C C 2.807 177.809 174.990 0.020 0.000 1.262 63 C CA 0.818 59.804 59.018 -0.054 0.000 1.718 63 C CB -0.831 26.886 27.740 -0.039 0.000 2.031 63 C HN 0.481 nan 8.230 nan 0.000 0.480 64 R N 1.024 121.517 120.500 -0.013 0.000 2.091 64 R HA -0.111 4.229 4.340 0.000 0.000 0.238 64 R C 1.802 178.107 176.300 0.009 0.000 1.136 64 R CA 1.689 57.793 56.100 0.006 0.000 0.959 64 R CB -1.141 29.148 30.300 -0.017 0.000 0.856 64 R HN 0.358 nan 8.270 nan 0.000 0.437 65 L N 0.014 121.229 121.223 -0.014 0.000 2.131 65 L HA -0.107 4.233 4.340 0.000 0.000 0.210 65 L C 2.191 179.070 176.870 0.016 0.000 1.092 65 L CA 2.258 57.091 54.840 -0.011 0.000 0.759 65 L CB -0.924 41.115 42.059 -0.033 0.000 0.903 65 L HN 0.456 nan 8.230 nan 0.000 0.435 66 H N -0.753 118.287 119.070 -0.050 0.000 2.357 66 H HA -0.103 4.453 4.556 0.000 0.000 0.301 66 H C 2.083 177.398 175.328 -0.022 0.000 1.082 66 H CA 1.951 57.978 56.048 -0.035 0.000 1.342 66 H CB 0.267 30.005 29.762 -0.039 0.000 1.389 66 H HN 0.434 nan 8.280 nan 0.000 0.511 67 E N 0.110 120.350 120.200 0.068 0.000 2.072 67 E HA -0.112 4.238 4.350 0.000 0.000 0.191 67 E C 2.311 178.885 176.600 -0.043 0.000 0.985 67 E CA 0.983 57.392 56.400 0.016 0.000 0.801 67 E CB 0.046 29.790 29.700 0.073 0.000 0.750 67 E HN 0.462 nan 8.360 nan 0.000 0.452 68 L N 0.443 121.648 121.223 -0.031 0.000 2.017 68 L HA -0.207 4.133 4.340 0.000 0.000 0.208 68 L C 2.710 179.542 176.870 -0.063 0.000 1.073 68 L CA 1.243 56.062 54.840 -0.035 0.000 0.745 68 L CB -0.267 41.778 42.059 -0.024 0.000 0.894 68 L HN 0.030 nan 8.230 nan 0.000 0.432 69 R N -0.188 120.257 120.500 -0.092 0.000 2.073 69 R HA -0.126 4.214 4.340 0.000 0.000 0.234 69 R C 1.793 178.001 176.300 -0.154 0.000 1.134 69 R CA 1.233 57.265 56.100 -0.114 0.000 0.952 69 R CB 0.133 30.359 30.300 -0.124 0.000 0.850 69 R HN 0.208 nan 8.270 nan 0.000 0.433 70 E N 0.294 120.343 120.200 -0.252 0.000 2.474 70 E HA 0.020 4.370 4.350 0.000 0.000 0.195 70 E C -0.327 176.194 176.600 -0.132 0.000 1.039 70 E CA 0.086 56.343 56.400 -0.238 0.000 0.881 70 E CB 0.560 29.994 29.700 -0.444 0.000 0.970 70 E HN 0.202 nan 8.360 nan 0.000 0.486 71 K N 1.326 121.669 120.400 -0.096 0.000 3.156 71 K HA -0.238 4.082 4.320 0.000 0.000 0.266 71 K C -0.086 176.491 176.600 -0.038 0.000 0.966 71 K CA 0.957 57.213 56.287 -0.051 0.000 0.719 71 K CB -1.158 31.317 32.500 -0.041 0.000 1.333 71 K HN 0.188 nan 8.250 nan 0.000 0.468 72 E N 0.460 120.641 120.200 -0.032 0.000 2.522 72 E HA 0.100 4.450 4.350 0.000 0.000 0.315 72 E C -0.909 175.725 176.600 0.057 0.000 0.917 72 E CA -0.762 55.638 56.400 0.000 0.000 0.796 72 E CB 1.107 30.808 29.700 0.003 0.000 1.323 72 E HN 0.281 nan 8.360 nan 0.000 0.397 73 R N 4.137 124.653 120.500 0.027 0.000 2.500 73 R HA -0.042 4.298 4.340 0.000 0.000 0.281 73 R C 0.117 176.465 176.300 0.080 0.000 0.953 73 R CA 0.263 56.384 56.100 0.034 0.000 1.108 73 R CB 0.207 30.448 30.300 -0.098 0.000 0.901 73 R HN 0.589 nan 8.270 nan 0.000 0.410 74 I N 3.601 124.231 120.570 0.100 0.000 2.692 74 I HA -0.017 4.153 4.170 0.000 0.000 0.284 74 I C 0.164 176.264 176.117 -0.028 0.000 1.159 74 I CA 0.470 61.754 61.300 -0.026 0.000 1.423 74 I CB 0.968 38.865 38.000 -0.172 0.000 1.380 74 I HN 0.807 nan 8.210 nan 0.000 0.580 75 S N 5.342 121.010 115.700 -0.052 0.000 2.603 75 S HA 0.207 4.677 4.470 0.000 0.000 0.268 75 S C 1.033 175.640 174.600 0.011 0.000 1.317 75 S CA -0.589 57.611 58.200 0.001 0.000 1.012 75 S CB 1.583 64.789 63.200 0.009 0.000 0.926 75 S HN 0.547 nan 8.310 nan 0.000 0.539 76 V N 2.192 122.156 119.914 0.083 0.000 2.427 76 V HA -0.110 4.010 4.120 0.000 0.000 0.248 76 V C 2.943 179.090 176.094 0.088 0.000 1.051 76 V CA 2.113 64.494 62.300 0.136 0.000 1.048 76 V CB -1.783 30.178 31.823 0.230 0.000 0.666 76 V HN 1.021 nan 8.190 nan 0.000 0.456 77 A N 0.018 122.895 122.820 0.095 0.000 1.972 77 A HA -0.077 4.244 4.320 0.000 0.000 0.219 77 A C 2.367 179.790 177.584 -0.268 0.000 1.169 77 A CA 2.074 54.024 52.037 -0.145 0.000 0.635 77 A CB -0.559 18.474 19.000 0.055 0.000 0.810 77 A HN 0.563 nan 8.150 nan 0.000 0.446 78 A N -0.493 122.238 122.820 -0.148 0.000 1.903 78 A HA 0.368 4.688 4.320 0.000 0.000 0.213 78 A C 2.430 179.915 177.584 -0.166 0.000 1.185 78 A CA 1.451 53.389 52.037 -0.164 0.000 0.628 78 A CB -0.848 18.046 19.000 -0.178 0.000 0.830 78 A HN 0.972 nan 8.150 nan 0.000 0.446 79 A N 0.462 123.199 122.820 -0.138 0.000 2.019 79 A HA -0.070 4.250 4.320 0.000 0.000 0.219 79 A C 2.450 179.985 177.584 -0.082 0.000 1.164 79 A CA 2.167 54.145 52.037 -0.099 0.000 0.644 79 A CB -0.771 18.202 19.000 -0.045 0.000 0.805 79 A HN 0.932 nan 8.150 nan 0.000 0.449 80 S N -0.599 115.013 115.700 -0.145 0.000 2.414 80 S HA -0.080 4.390 4.470 0.000 0.000 0.227 80 S C 1.835 176.321 174.600 -0.191 0.000 1.022 80 S CA 1.396 59.486 58.200 -0.183 0.000 0.958 80 S CB -0.209 62.751 63.200 -0.401 0.000 0.797 80 S HN 0.552 nan 8.310 nan 0.000 0.493 81 K N 0.677 120.953 120.400 -0.208 0.000 2.296 81 K HA 0.281 4.601 4.320 0.000 0.000 0.200 81 K C 1.874 178.437 176.600 -0.061 0.000 1.048 81 K CA 0.693 56.891 56.287 -0.149 0.000 0.966 81 K CB -0.182 32.227 32.500 -0.153 0.000 0.754 81 K HN 0.435 nan 8.250 nan 0.000 0.466 82 I N 0.628 121.179 120.570 -0.032 0.000 2.202 82 I HA -0.249 3.921 4.170 0.000 0.000 0.242 82 I C 2.097 178.308 176.117 0.157 0.000 1.091 82 I CA 0.624 61.961 61.300 0.061 0.000 1.368 82 I CB -0.194 37.819 38.000 0.022 0.000 1.058 82 I HN 0.204 nan 8.210 nan 0.000 0.410 83 L N 0.395 121.690 121.223 0.120 0.000 2.046 83 L HA -0.197 4.143 4.340 0.000 0.000 0.208 83 L C 2.690 179.567 176.870 0.012 0.000 1.077 83 L CA 1.890 56.811 54.840 0.134 0.000 0.747 83 L CB -0.743 41.369 42.059 0.088 0.000 0.896 83 L HN 0.126 nan 8.230 nan 0.000 0.432 84 S N -0.496 115.186 115.700 -0.029 0.000 2.359 84 S HA -0.246 4.224 4.470 0.000 0.000 0.224 84 S C 1.852 176.437 174.600 -0.024 0.000 1.035 84 S CA 2.072 60.237 58.200 -0.058 0.000 1.018 84 S CB -0.500 62.643 63.200 -0.095 0.000 0.876 84 S HN 0.708 nan 8.310 nan 0.000 0.448 85 N N 0.915 119.608 118.700 -0.012 0.000 2.188 85 N HA -0.042 4.698 4.740 0.000 0.000 0.184 85 N C 1.860 177.392 175.510 0.037 0.000 1.018 85 N CA 0.992 54.051 53.050 0.016 0.000 0.858 85 N CB -0.205 38.290 38.487 0.013 0.000 0.989 85 N HN 0.296 nan 8.380 nan 0.000 0.426 86 L N 1.460 122.676 121.223 -0.012 0.000 1.970 86 L HA -0.108 4.232 4.340 0.000 0.000 0.212 86 L C 2.094 178.845 176.870 -0.199 0.000 1.071 86 L CA 1.679 56.417 54.840 -0.169 0.000 0.751 86 L CB -1.052 40.758 42.059 -0.416 0.000 0.889 86 L HN 0.018 nan 8.230 nan 0.000 0.432 87 V N -0.363 119.403 119.914 -0.247 0.000 2.469 87 V HA -0.339 3.781 4.120 0.000 0.000 0.251 87 V C 2.428 178.501 176.094 -0.034 0.000 1.064 87 V CA 2.080 64.243 62.300 -0.228 0.000 1.066 87 V CB -0.658 31.046 31.823 -0.200 0.000 0.667 87 V HN 0.658 nan 8.190 nan 0.000 0.461 88 Y N -0.103 120.138 120.300 -0.099 0.000 2.439 88 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 88 Y C 2.482 178.342 175.900 -0.067 0.000 1.130 88 Y CA 1.240 59.299 58.100 -0.069 0.000 1.254 88 Y CB 0.085 38.506 38.460 -0.065 0.000 1.000 88 Y HN 0.247 nan 8.280 nan 0.000 0.554 89 Q N -0.752 119.048 119.800 0.000 0.000 2.291 89 Q HA -0.165 4.175 4.340 0.000 0.000 0.205 89 Q C 0.797 176.596 176.000 -0.334 0.000 0.970 89 Q CA 1.403 57.110 55.803 -0.160 0.000 0.876 89 Q CB -0.265 28.364 28.738 -0.180 0.000 0.935 89 Q HN 0.700 nan 8.270 nan 0.000 0.455 90 Y N 0.019 120.171 120.300 -0.247 0.000 2.485 90 Y HA 0.171 4.721 4.550 -0.000 0.000 0.260 90 Y C 0.611 176.378 175.900 -0.221 0.000 1.173 90 Y CA -0.474 57.495 58.100 -0.218 0.000 1.252 90 Y CB 0.520 38.844 38.460 -0.227 0.000 1.123 90 Y HN -0.166 nan 8.280 nan 0.000 0.524 91 K N 0.790 121.077 120.400 -0.188 0.000 2.466 91 K HA 0.121 4.441 4.320 0.000 0.000 0.278 91 K C 1.160 177.661 176.600 -0.165 0.000 1.048 91 K CA 1.437 57.590 56.287 -0.224 0.000 1.088 91 K CB -0.170 32.051 32.500 -0.465 0.000 0.884 91 K HN 0.562 nan 8.250 nan 0.000 0.478 92 G N 2.623 111.365 108.800 -0.095 0.000 2.279 92 G HA2 -0.328 3.632 3.960 0.000 0.000 0.223 92 G HA3 -0.328 3.632 3.960 0.000 0.000 0.223 92 G C 0.850 175.728 174.900 -0.038 0.000 1.015 92 G CA 0.286 45.344 45.100 -0.069 0.000 0.621 92 G HN 0.767 nan 8.290 nan 0.000 0.506 93 A N 0.352 123.162 122.820 -0.016 0.000 2.168 93 A HA 0.496 4.816 4.320 0.000 0.000 0.215 93 A C 2.674 180.266 177.584 0.013 0.000 1.152 93 A CA 2.388 54.437 52.037 0.021 0.000 0.716 93 A CB -0.585 18.480 19.000 0.109 0.000 0.794 93 A HN 2.577 nan 8.150 nan 0.000 0.465 94 G N -1.930 106.868 108.800 -0.004 0.000 2.179 94 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 94 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 94 G C 0.129 175.017 174.900 -0.020 0.000 0.990 94 G CA -0.018 45.075 45.100 -0.012 0.000 0.646 94 G HN 0.373 nan 8.290 nan 0.000 0.517 95 L N 1.080 122.284 121.223 -0.031 0.000 2.506 95 L HA 0.448 4.788 4.340 0.000 0.000 0.281 95 L C 0.879 177.729 176.870 -0.033 0.000 1.228 95 L CA 0.810 55.620 54.840 -0.049 0.000 0.850 95 L CB 1.219 43.210 42.059 -0.114 0.000 1.110 95 L HN 0.235 nan 8.230 nan 0.000 0.496 96 S N 5.141 120.830 115.700 -0.018 0.000 2.746 96 S HA 0.697 5.167 4.470 0.000 0.000 0.273 96 S C -0.722 173.879 174.600 0.003 0.000 1.172 96 S CA -0.791 57.404 58.200 -0.008 0.000 1.116 96 S CB 0.348 63.544 63.200 -0.005 0.000 1.057 96 S HN 0.527 nan 8.310 nan 0.000 0.483 97 M N 2.921 122.518 119.600 -0.005 0.000 2.325 97 M HA 0.630 5.110 4.480 0.000 0.000 0.285 97 M C -0.554 175.734 176.300 -0.019 0.000 1.119 97 M CA -0.860 54.442 55.300 0.002 0.000 0.959 97 M CB 1.501 34.110 32.600 0.015 0.000 1.737 97 M HN 0.517 nan 8.290 nan 0.000 0.486 98 G N 1.196 110.002 108.800 0.011 0.000 2.574 98 G HA2 0.656 4.616 3.960 0.000 0.000 0.306 98 G HA3 0.656 4.616 3.960 0.000 0.000 0.306 98 G C -1.353 173.567 174.900 0.032 0.000 1.334 98 G CA -0.389 44.731 45.100 0.033 0.000 0.954 98 G HN 0.816 nan 8.290 nan 0.000 0.500 99 T N 1.061 115.582 114.554 -0.055 0.000 2.841 99 T HA 0.713 5.063 4.350 0.000 0.000 0.296 99 T C -0.893 173.813 174.700 0.009 0.000 1.166 99 T CA -0.572 61.526 62.100 -0.003 0.000 1.007 99 T CB 1.579 70.439 68.868 -0.012 0.000 1.253 99 T HN 0.359 nan 8.240 nan 0.000 0.511 100 M N 3.139 122.776 119.600 0.060 0.000 2.259 100 M HA 0.542 5.022 4.480 0.000 0.000 0.304 100 M C -1.356 175.002 176.300 0.096 0.000 1.019 100 M CA -0.752 54.611 55.300 0.105 0.000 0.922 100 M CB 1.585 34.276 32.600 0.152 0.000 1.600 100 M HN 0.348 nan 8.290 nan 0.000 0.433 101 I N 3.247 123.899 120.570 0.137 0.000 2.312 101 I HA 0.337 4.507 4.170 0.000 0.000 0.290 101 I C -0.626 175.600 176.117 0.182 0.000 1.008 101 I CA -0.988 60.394 61.300 0.137 0.000 1.226 101 I CB 0.611 38.695 38.000 0.140 0.000 1.371 101 I HN 0.657 nan 8.210 nan 0.000 0.468 102 C N 4.585 123.970 119.300 0.142 0.000 2.417 102 C HA 0.992 5.452 4.460 0.000 0.000 0.324 102 C C 0.674 175.776 174.990 0.186 0.000 1.240 102 C CA -0.458 58.654 59.018 0.156 0.000 1.632 102 C CB 0.950 28.763 27.740 0.123 0.000 2.241 102 C HN 1.001 nan 8.230 nan 0.000 0.499 103 G N 0.638 109.557 108.800 0.199 0.000 2.550 103 G HA2 0.576 4.536 3.960 0.000 0.000 0.293 103 G HA3 0.576 4.536 3.960 0.000 0.000 0.293 103 G C -2.449 172.597 174.900 0.243 0.000 1.402 103 G CA -0.214 45.038 45.100 0.252 0.000 0.784 103 G HN 0.488 nan 8.290 nan 0.000 0.482 104 Y N 1.242 121.644 120.300 0.170 0.000 2.373 104 Y HA 0.501 5.051 4.550 0.000 0.000 0.327 104 Y C 1.072 177.006 175.900 0.057 0.000 1.036 104 Y CA -0.314 57.856 58.100 0.118 0.000 1.265 104 Y CB 1.452 39.986 38.460 0.122 0.000 1.108 104 Y HN 0.842 nan 8.280 nan 0.000 0.471 105 T N -1.050 113.674 114.554 0.283 0.000 3.587 105 T HA 0.142 4.492 4.350 0.000 0.000 0.221 105 T C 0.874 175.692 174.700 0.195 0.000 0.921 105 T CA 0.893 63.086 62.100 0.155 0.000 1.426 105 T CB -0.074 68.838 68.868 0.074 0.000 1.340 105 T HN 0.507 nan 8.240 nan 0.000 0.423 106 E N 1.126 121.361 120.200 0.058 0.000 3.520 106 E HA -0.272 4.078 4.350 0.000 0.000 0.263 106 E C 1.129 177.716 176.600 -0.022 0.000 0.708 106 E CA 1.169 57.589 56.400 0.034 0.000 0.884 106 E CB -2.116 27.617 29.700 0.054 0.000 1.469 106 E HN 1.178 nan 8.360 nan 0.000 0.446 107 G N 0.296 109.071 108.800 -0.041 0.000 2.553 107 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 107 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 107 G C -2.634 171.823 174.900 -0.738 0.000 1.277 107 G CA -0.277 44.624 45.100 -0.331 0.000 0.910 107 G HN 0.124 nan 8.290 nan 0.000 0.576 108 P HA 0.487 nan 4.420 nan 0.000 0.281 108 P C -0.387 176.811 177.300 -0.171 0.000 1.252 108 P CA 0.375 63.151 63.100 -0.540 0.000 0.778 108 P CB 1.405 32.896 31.700 -0.349 0.000 0.895 109 T N 3.836 118.349 114.554 -0.068 0.000 2.952 109 T HA 0.578 4.928 4.350 0.000 0.000 0.305 109 T C -0.458 174.257 174.700 0.025 0.000 1.064 109 T CA -0.406 61.678 62.100 -0.027 0.000 1.008 109 T CB 0.886 69.756 68.868 0.004 0.000 1.078 109 T HN 0.152 nan 8.240 nan 0.000 0.459 110 I N 2.588 123.142 120.570 -0.027 0.000 2.466 110 I HA 0.460 4.630 4.170 0.000 0.000 0.289 110 I C -1.418 174.710 176.117 0.019 0.000 1.026 110 I CA -0.912 60.444 61.300 0.093 0.000 1.078 110 I CB 1.805 39.924 38.000 0.198 0.000 1.249 110 I HN 0.591 nan 8.210 nan 0.000 0.429 111 Y N 4.916 125.350 120.300 0.223 0.000 2.350 111 Y HA 0.345 4.895 4.550 0.000 0.000 0.338 111 Y C -0.413 175.528 175.900 0.068 0.000 0.961 111 Y CA -0.692 57.509 58.100 0.168 0.000 1.100 111 Y CB 1.915 40.426 38.460 0.085 0.000 1.179 111 Y HN 0.423 nan 8.280 nan 0.000 0.454 112 Y N 3.498 123.760 120.300 -0.064 0.000 2.313 112 Y HA 0.673 5.223 4.550 0.000 0.000 0.332 112 Y C -1.312 174.515 175.900 -0.121 0.000 1.071 112 Y CA -1.165 56.720 58.100 -0.358 0.000 1.169 112 Y CB 0.906 38.743 38.460 -1.037 0.000 1.192 112 Y HN 0.330 nan 8.280 nan 0.000 0.487 113 V N 7.457 126.919 119.914 -0.753 0.000 2.532 113 V HA 0.268 4.388 4.120 0.000 0.000 0.294 113 V C -1.159 174.545 176.094 -0.650 0.000 1.036 113 V CA -0.798 61.145 62.300 -0.595 0.000 0.876 113 V CB 1.493 33.172 31.823 -0.240 0.000 1.012 113 V HN 0.861 nan 8.190 nan 0.000 0.432 114 D N 2.719 122.733 120.400 -0.642 0.000 2.392 114 D HA 0.328 4.968 4.640 0.000 0.000 0.246 114 D C 1.095 177.296 176.300 -0.164 0.000 1.013 114 D CA -0.264 53.533 54.000 -0.337 0.000 0.993 114 D CB 1.736 42.410 40.800 -0.211 0.000 1.219 114 D HN 0.345 nan 8.370 nan 0.000 0.538 115 S N -0.615 115.028 115.700 -0.094 0.000 2.547 115 S HA -0.129 4.341 4.470 0.000 0.000 0.235 115 S C 0.815 175.393 174.600 -0.036 0.000 0.980 115 S CA 0.395 58.553 58.200 -0.071 0.000 0.941 115 S CB -0.290 62.873 63.200 -0.062 0.000 0.763 115 S HN 0.434 nan 8.310 nan 0.000 0.532 116 D N 1.611 122.000 120.400 -0.017 0.000 2.269 116 D HA 0.180 4.820 4.640 0.000 0.000 0.208 116 D C 1.640 177.982 176.300 0.070 0.000 0.963 116 D CA 1.193 55.205 54.000 0.021 0.000 0.864 116 D CB -0.195 40.629 40.800 0.039 0.000 0.936 116 D HN 0.619 nan 8.370 nan 0.000 0.505 117 G N -0.587 108.246 108.800 0.054 0.000 2.184 117 G HA2 -0.217 3.743 3.960 0.000 0.000 0.206 117 G HA3 -0.217 3.743 3.960 0.000 0.000 0.206 117 G C 0.451 175.361 174.900 0.017 0.000 0.995 117 G CA 0.120 45.292 45.100 0.121 0.000 0.651 117 G HN 0.261 nan 8.290 nan 0.000 0.511 118 T N 1.081 115.627 114.554 -0.012 0.000 2.834 118 T HA 0.495 4.845 4.350 0.000 0.000 0.298 118 T C 0.307 174.945 174.700 -0.104 0.000 0.966 118 T CA 0.412 62.506 62.100 -0.010 0.000 1.141 118 T CB 1.238 70.152 68.868 0.077 0.000 0.905 118 T HN 0.548 nan 8.240 nan 0.000 0.535 119 R N 3.746 124.234 120.500 -0.019 0.000 2.483 119 R HA 0.591 4.931 4.340 0.000 0.000 0.303 119 R C -1.656 174.739 176.300 0.158 0.000 0.987 119 R CA -0.583 55.518 56.100 0.001 0.000 0.881 119 R CB 0.620 30.898 30.300 -0.036 0.000 1.177 119 R HN 0.561 nan 8.270 nan 0.000 0.451 120 L N 3.744 125.122 121.223 0.259 0.000 2.408 120 L HA 0.513 4.853 4.340 0.000 0.000 0.268 120 L C -0.714 176.406 176.870 0.416 0.000 0.986 120 L CA -0.944 54.103 54.840 0.345 0.000 0.820 120 L CB 2.371 44.647 42.059 0.361 0.000 1.303 120 L HN 0.543 nan 8.230 nan 0.000 0.411 121 K N 1.556 122.128 120.400 0.286 0.000 2.156 121 K HA 0.800 5.120 4.320 0.000 0.000 0.271 121 K C -0.384 176.295 176.600 0.132 0.000 0.995 121 K CA -0.262 55.987 56.287 -0.064 0.000 0.890 121 K CB 1.719 34.014 32.500 -0.341 0.000 1.073 121 K HN 0.776 nan 8.250 nan 0.000 0.454 122 G N 1.860 110.710 108.800 0.084 0.000 2.559 122 G HA2 0.105 4.065 3.960 0.000 0.000 0.291 122 G HA3 0.105 4.065 3.960 0.000 0.000 0.291 122 G C -0.700 174.044 174.900 -0.259 0.000 1.424 122 G CA -0.555 44.423 45.100 -0.203 0.000 0.786 122 G HN 0.616 nan 8.290 nan 0.000 0.485 123 D N -0.916 119.314 120.400 -0.284 0.000 2.201 123 D HA 0.091 4.731 4.640 0.000 0.000 0.209 123 D C 0.394 176.580 176.300 -0.190 0.000 0.961 123 D CA 1.178 55.104 54.000 -0.124 0.000 0.861 123 D CB 0.700 41.496 40.800 -0.007 0.000 0.997 123 D HN 0.151 nan 8.370 nan 0.000 0.486 124 I N -0.122 120.206 120.570 -0.404 0.000 2.545 124 I HA 0.318 4.488 4.170 0.000 0.000 0.292 124 I C -0.884 174.998 176.117 -0.390 0.000 1.040 124 I CA -0.519 60.625 61.300 -0.260 0.000 1.068 124 I CB 2.091 39.952 38.000 -0.232 0.000 1.251 124 I HN -0.254 nan 8.210 nan 0.000 0.424 125 F N 3.896 123.919 119.950 0.122 0.000 2.596 125 F HA 0.547 5.074 4.527 -0.000 0.000 0.311 125 F C -0.840 174.944 175.800 -0.027 0.000 1.116 125 F CA -0.616 57.440 58.000 0.094 0.000 0.957 125 F CB 2.046 41.089 39.000 0.072 0.000 1.250 125 F HN 0.312 nan 8.300 nan 0.000 0.444 126 C N 3.507 122.822 119.300 0.026 0.000 2.381 126 C HA 0.790 5.250 4.460 0.000 0.000 0.328 126 C C -0.643 174.247 174.990 -0.167 0.000 1.190 126 C CA -0.904 57.913 59.018 -0.334 0.000 1.369 126 C CB 0.997 28.020 27.740 -1.195 0.000 2.029 126 C HN 0.510 nan 8.230 nan 0.000 0.448 127 V N 3.181 123.066 119.914 -0.049 0.000 2.656 127 V HA 1.027 5.147 4.120 0.000 0.000 0.307 127 V C 0.351 176.460 176.094 0.025 0.000 1.051 127 V CA 0.319 62.628 62.300 0.015 0.000 0.893 127 V CB 1.430 33.319 31.823 0.111 0.000 0.999 127 V HN 1.348 nan 8.190 nan 0.000 0.426 128 G N 2.669 111.492 108.800 0.039 0.000 2.351 128 G HA2 0.173 4.133 3.960 0.000 0.000 0.353 128 G HA3 0.173 4.133 3.960 0.000 0.000 0.353 128 G C 0.343 175.282 174.900 0.064 0.000 1.358 128 G CA -0.024 45.109 45.100 0.054 0.000 0.995 128 G HN 1.164 nan 8.290 nan 0.000 0.611 129 S N -1.261 114.500 115.700 0.102 0.000 2.507 129 S HA 0.218 4.688 4.470 0.000 0.000 0.235 129 S C 1.835 176.523 174.600 0.147 0.000 0.988 129 S CA 1.718 60.003 58.200 0.142 0.000 0.944 129 S CB 0.300 63.647 63.200 0.245 0.000 0.762 129 S HN 1.976 nan 8.310 nan 0.000 0.526 130 G N 1.392 110.277 108.800 0.141 0.000 3.575 130 G HA2 0.221 4.181 3.960 0.000 0.000 0.273 130 G HA3 0.221 4.181 3.960 0.000 0.000 0.273 130 G C 1.127 176.079 174.900 0.088 0.000 1.053 130 G CA 0.057 45.290 45.100 0.221 0.000 0.803 130 G HN 0.660 nan 8.290 nan 0.000 0.528 131 Q N 0.539 120.324 119.800 -0.025 0.000 2.135 131 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 131 Q C 2.183 178.071 176.000 -0.186 0.000 0.981 131 Q CA 2.113 57.823 55.803 -0.154 0.000 0.856 131 Q CB -1.094 27.567 28.738 -0.129 0.000 0.902 131 Q HN 0.314 nan 8.270 nan 0.000 0.425 132 T N -1.722 112.733 114.554 -0.165 0.000 2.867 132 T HA -0.089 4.261 4.350 0.000 0.000 0.268 132 T C 1.412 175.999 174.700 -0.187 0.000 1.057 132 T CA 0.927 62.934 62.100 -0.154 0.000 1.136 132 T CB -0.401 68.246 68.868 -0.367 0.000 0.874 132 T HN 0.273 nan 8.240 nan 0.000 0.466 133 F N 2.269 122.248 119.950 0.049 0.000 2.259 133 F HA 0.365 4.892 4.527 0.000 0.000 0.298 133 F C 2.871 178.690 175.800 0.032 0.000 1.088 133 F CA 0.108 58.137 58.000 0.047 0.000 1.358 133 F CB -1.064 37.961 39.000 0.043 0.000 1.040 133 F HN 0.290 nan 8.300 nan 0.000 0.505 134 A N -1.065 121.828 122.820 0.122 0.000 1.897 134 A HA -0.139 4.181 4.320 0.000 0.000 0.215 134 A C 2.072 179.662 177.584 0.010 0.000 1.181 134 A CA 0.950 53.002 52.037 0.026 0.000 0.620 134 A CB -1.337 17.621 19.000 -0.069 0.000 0.821 134 A HN 0.418 nan 8.150 nan 0.000 0.443 135 Y N 0.190 120.496 120.300 0.010 0.000 2.128 135 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 135 Y C 2.817 178.703 175.900 -0.022 0.000 1.154 135 Y CA 0.663 58.747 58.100 -0.027 0.000 1.149 135 Y CB -0.508 37.923 38.460 -0.048 0.000 0.976 135 Y HN 0.409 nan 8.280 nan 0.000 0.505 136 G N -0.208 108.694 108.800 0.170 0.000 2.586 136 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 136 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 136 G C 1.707 176.653 174.900 0.076 0.000 1.216 136 G CA 1.696 46.861 45.100 0.108 0.000 0.786 136 G HN 0.253 nan 8.290 nan 0.000 0.583 137 V N 0.610 120.567 119.914 0.073 0.000 2.214 137 V HA -0.157 3.963 4.120 0.000 0.000 0.245 137 V C 2.729 178.823 176.094 -0.000 0.000 1.047 137 V CA 1.852 64.169 62.300 0.028 0.000 0.998 137 V CB -0.739 31.098 31.823 0.024 0.000 0.633 137 V HN 0.326 nan 8.190 nan 0.000 0.446 138 L N 0.314 121.529 121.223 -0.013 0.000 1.978 138 L HA -0.277 4.063 4.340 0.000 0.000 0.218 138 L C 2.281 179.127 176.870 -0.038 0.000 1.075 138 L CA 2.359 57.156 54.840 -0.073 0.000 0.767 138 L CB -1.021 40.990 42.059 -0.081 0.000 0.890 138 L HN 0.387 nan 8.230 nan 0.000 0.434 139 D N -0.970 119.443 120.400 0.020 0.000 2.133 139 D HA -0.161 4.479 4.640 0.000 0.000 0.195 139 D C 2.051 178.364 176.300 0.023 0.000 0.997 139 D CA 1.750 55.757 54.000 0.011 0.000 0.840 139 D CB -0.062 40.743 40.800 0.010 0.000 0.947 139 D HN 0.571 nan 8.370 nan 0.000 0.452 140 S N -0.828 114.882 115.700 0.017 0.000 2.605 140 S HA 0.093 4.563 4.470 0.000 0.000 0.217 140 S C 0.749 175.353 174.600 0.007 0.000 0.958 140 S CA -0.229 57.979 58.200 0.014 0.000 0.919 140 S CB 0.159 63.363 63.200 0.007 0.000 0.780 140 S HN 0.030 nan 8.310 nan 0.000 0.507 141 N N 0.104 118.805 118.700 0.002 0.000 2.232 141 N HA 0.250 4.990 4.740 0.000 0.000 0.240 141 N C -1.198 174.287 175.510 -0.042 0.000 1.307 141 N CA -0.427 52.608 53.050 -0.024 0.000 0.859 141 N CB 0.595 39.059 38.487 -0.038 0.000 1.260 141 N HN 0.543 nan 8.380 nan 0.000 0.501 142 Y N 1.210 121.426 120.300 -0.140 0.000 2.323 142 Y HA 0.621 5.171 4.550 -0.000 0.000 0.331 142 Y C -0.915 174.953 175.900 -0.053 0.000 1.092 142 Y CA -0.356 57.640 58.100 -0.174 0.000 1.150 142 Y CB 0.729 39.057 38.460 -0.220 0.000 1.200 142 Y HN -0.254 nan 8.280 nan 0.000 0.472 143 K N 6.008 125.907 120.400 -0.836 0.000 2.535 143 K HA 0.068 4.388 4.320 0.000 0.000 0.251 143 K C -0.369 175.865 176.600 -0.611 0.000 0.942 143 K CA -0.689 55.282 56.287 -0.527 0.000 0.798 143 K CB 0.712 33.099 32.500 -0.188 0.000 1.267 143 K HN 0.836 nan 8.250 nan 0.000 0.434 144 W N 3.767 124.808 121.300 -0.432 0.000 2.387 144 W HA -0.134 4.526 4.660 -0.000 0.000 0.272 144 W C -0.585 175.946 176.519 0.019 0.000 1.224 144 W CA 1.555 58.830 57.345 -0.117 0.000 1.210 144 W CB 0.433 29.911 29.460 0.031 0.000 1.125 144 W HN 0.573 nan 8.180 nan 0.000 0.572 145 D N 1.852 122.323 120.400 0.118 0.000 2.881 145 D HA 0.063 4.703 4.640 0.000 0.000 0.240 145 D C -0.347 175.987 176.300 0.055 0.000 1.249 145 D CA 0.182 54.250 54.000 0.114 0.000 0.839 145 D CB -0.036 40.835 40.800 0.119 0.000 1.042 145 D HN -0.044 nan 8.370 nan 0.000 0.475 146 L N 1.036 122.301 121.223 0.069 0.000 2.334 146 L HA 0.111 4.451 4.340 0.000 0.000 0.277 146 L C 0.980 177.970 176.870 0.199 0.000 1.075 146 L CA -0.412 54.462 54.840 0.057 0.000 0.804 146 L CB 1.416 43.420 42.059 -0.092 0.000 1.174 146 L HN -0.051 nan 8.230 nan 0.000 0.438 147 S N 1.409 117.174 115.700 0.109 0.000 2.576 147 S HA 0.165 4.635 4.470 0.000 0.000 0.276 147 S C 1.270 175.984 174.600 0.189 0.000 1.339 147 S CA -0.841 57.438 58.200 0.131 0.000 1.039 147 S CB 0.954 64.185 63.200 0.052 0.000 0.902 147 S HN 0.349 nan 8.310 nan 0.000 0.516 148 V N 1.592 121.641 119.914 0.225 0.000 2.794 148 V HA -0.178 3.942 4.120 0.000 0.000 0.260 148 V C 2.572 178.630 176.094 -0.060 0.000 1.103 148 V CA 2.354 64.747 62.300 0.155 0.000 1.125 148 V CB -1.088 30.774 31.823 0.066 0.000 0.702 148 V HN 1.044 nan 8.190 nan 0.000 0.494 149 E N -0.468 119.715 120.200 -0.029 0.000 2.102 149 E HA -0.155 4.195 4.350 0.000 0.000 0.190 149 E C 1.666 178.237 176.600 -0.048 0.000 0.971 149 E CA 0.880 57.240 56.400 -0.066 0.000 0.821 149 E CB 0.096 29.771 29.700 -0.040 0.000 0.777 149 E HN 0.562 nan 8.360 nan 0.000 0.460 150 D N 0.387 120.768 120.400 -0.031 0.000 2.183 150 D HA -0.031 4.609 4.640 0.000 0.000 0.203 150 D C 1.677 177.963 176.300 -0.023 0.000 0.969 150 D CA 1.076 55.064 54.000 -0.020 0.000 0.842 150 D CB -0.069 40.710 40.800 -0.035 0.000 0.957 150 D HN 0.243 nan 8.370 nan 0.000 0.484 151 A N 0.511 123.260 122.820 -0.118 0.000 1.898 151 A HA -0.078 4.242 4.320 0.000 0.000 0.216 151 A C 2.278 179.832 177.584 -0.050 0.000 1.181 151 A CA 0.681 52.600 52.037 -0.196 0.000 0.620 151 A CB -0.752 17.737 19.000 -0.852 0.000 0.819 151 A HN 0.191 nan 8.150 nan 0.000 0.442 152 L N -1.911 119.231 121.223 -0.136 0.000 2.043 152 L HA -0.245 4.095 4.340 0.000 0.000 0.212 152 L C 2.615 179.456 176.870 -0.048 0.000 1.075 152 L CA 2.203 56.969 54.840 -0.124 0.000 0.752 152 L CB -0.573 41.342 42.059 -0.241 0.000 0.891 152 L HN 0.658 nan 8.230 nan 0.000 0.432 153 Y N 0.189 120.417 120.300 -0.120 0.000 2.145 153 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 153 Y C 2.401 178.261 175.900 -0.067 0.000 1.145 153 Y CA 1.601 59.638 58.100 -0.105 0.000 1.148 153 Y CB -0.180 38.217 38.460 -0.106 0.000 0.981 153 Y HN 0.059 nan 8.280 nan 0.000 0.507 154 L N 0.603 121.834 121.223 0.013 0.000 2.081 154 L HA -0.113 4.227 4.340 0.000 0.000 0.212 154 L C 2.272 179.079 176.870 -0.105 0.000 1.080 154 L CA 2.286 57.081 54.840 -0.075 0.000 0.754 154 L CB -1.320 40.671 42.059 -0.114 0.000 0.893 154 L HN 0.351 nan 8.230 nan 0.000 0.433 155 G N -0.869 107.944 108.800 0.021 0.000 2.464 155 G HA2 -0.309 3.651 3.960 0.000 0.000 0.214 155 G HA3 -0.309 3.651 3.960 0.000 0.000 0.214 155 G C 1.616 176.490 174.900 -0.043 0.000 1.218 155 G CA 0.723 45.885 45.100 0.104 0.000 0.794 155 G HN 0.443 nan 8.290 nan 0.000 0.542 156 K N 0.186 120.510 120.400 -0.128 0.000 2.077 156 K HA -0.271 4.049 4.320 0.000 0.000 0.213 156 K C 2.541 179.003 176.600 -0.230 0.000 1.051 156 K CA 1.935 58.110 56.287 -0.187 0.000 0.929 156 K CB -0.142 32.163 32.500 -0.325 0.000 0.715 156 K HN 0.173 nan 8.250 nan 0.000 0.451 157 R N 0.564 120.824 120.500 -0.399 0.000 2.115 157 R HA 0.041 4.381 4.340 0.000 0.000 0.230 157 R C 2.113 178.352 176.300 -0.103 0.000 1.111 157 R CA 1.768 57.677 56.100 -0.319 0.000 0.976 157 R CB -0.474 29.519 30.300 -0.512 0.000 0.870 157 R HN 0.140 nan 8.270 nan 0.000 0.445 158 S N 0.146 115.798 115.700 -0.080 0.000 2.402 158 S HA -0.010 4.460 4.470 0.000 0.000 0.229 158 S C 1.628 176.247 174.600 0.032 0.000 1.021 158 S CA 0.973 59.168 58.200 -0.009 0.000 0.974 158 S CB -0.128 63.063 63.200 -0.014 0.000 0.800 158 S HN 0.222 nan 8.310 nan 0.000 0.484 159 I N 0.925 121.507 120.570 0.020 0.000 2.406 159 I HA -0.038 4.132 4.170 0.000 0.000 0.249 159 I C 2.167 178.314 176.117 0.050 0.000 1.122 159 I CA 0.751 62.075 61.300 0.040 0.000 1.431 159 I CB -1.055 36.968 38.000 0.038 0.000 1.087 159 I HN 0.282 nan 8.210 nan 0.000 0.424 160 L N 1.630 122.879 121.223 0.043 0.000 2.012 160 L HA -0.163 4.177 4.340 0.000 0.000 0.210 160 L C 2.646 179.607 176.870 0.152 0.000 1.073 160 L CA 2.208 57.095 54.840 0.078 0.000 0.748 160 L CB -0.843 41.278 42.059 0.103 0.000 0.891 160 L HN 0.195 nan 8.230 nan 0.000 0.431 161 A N -0.470 122.477 122.820 0.211 0.000 1.859 161 A HA -0.221 4.099 4.320 0.000 0.000 0.217 161 A C 2.462 180.136 177.584 0.149 0.000 1.198 161 A CA 2.440 54.636 52.037 0.266 0.000 0.629 161 A CB -1.392 17.728 19.000 0.201 0.000 0.830 161 A HN 0.588 nan 8.150 nan 0.000 0.446 162 A N -0.422 122.482 122.820 0.140 0.000 1.902 162 A HA 0.159 4.479 4.320 0.000 0.000 0.217 162 A C 2.505 180.089 177.584 0.000 0.000 1.181 162 A CA 2.191 54.307 52.037 0.131 0.000 0.623 162 A CB -1.059 18.053 19.000 0.188 0.000 0.818 162 A HN 1.198 nan 8.150 nan 0.000 0.443 163 A N -1.151 121.673 122.820 0.006 0.000 1.978 163 A HA -0.170 4.150 4.320 0.000 0.000 0.220 163 A C 2.005 179.518 177.584 -0.118 0.000 1.170 163 A CA 2.190 54.199 52.037 -0.046 0.000 0.636 163 A CB -0.742 18.234 19.000 -0.039 0.000 0.810 163 A HN 0.740 nan 8.150 nan 0.000 0.448 164 H N -0.382 118.535 119.070 -0.256 0.000 2.268 164 H HA 0.016 4.572 4.556 0.000 0.000 0.304 164 H C 2.327 177.424 175.328 -0.385 0.000 1.064 164 H CA 1.815 57.639 56.048 -0.374 0.000 1.316 164 H CB -0.043 29.499 29.762 -0.366 0.000 1.386 164 H HN 0.215 nan 8.280 nan 0.000 0.496 165 R N 0.701 120.881 120.500 -0.533 0.000 2.073 165 R HA -0.053 4.287 4.340 0.000 0.000 0.234 165 R C 0.209 176.126 176.300 -0.639 0.000 1.134 165 R CA 0.867 56.485 56.100 -0.803 0.000 0.952 165 R CB -0.983 28.402 30.300 -1.525 0.000 0.850 165 R HN 0.417 nan 8.270 nan 0.000 0.433 166 D N 0.002 120.107 120.400 -0.491 0.000 2.351 166 D HA 0.158 4.798 4.640 0.000 0.000 0.251 166 D C 0.589 176.759 176.300 -0.218 0.000 1.137 166 D CA 0.137 54.027 54.000 -0.183 0.000 0.879 166 D CB 1.482 42.327 40.800 0.074 0.000 1.181 166 D HN 0.110 nan 8.370 nan 0.000 0.448 167 A N 3.869 126.504 122.820 -0.309 0.000 2.067 167 A HA -0.127 4.193 4.320 0.000 0.000 0.217 167 A C 1.135 178.609 177.584 -0.185 0.000 1.156 167 A CA 0.768 52.613 52.037 -0.321 0.000 0.683 167 A CB -0.418 18.319 19.000 -0.438 0.000 0.808 167 A HN 0.644 nan 8.150 nan 0.000 0.455 168 Y N 0.596 120.882 120.300 -0.023 0.000 2.490 168 Y HA 0.236 4.786 4.550 0.000 0.000 0.281 168 Y C 0.759 176.648 175.900 -0.019 0.000 1.174 168 Y CA -0.637 57.454 58.100 -0.015 0.000 1.295 168 Y CB -0.383 38.083 38.460 0.011 0.000 1.062 168 Y HN 0.102 nan 8.280 nan 0.000 0.522 169 S N -0.913 114.845 115.700 0.095 0.000 2.621 169 S HA 0.843 5.313 4.470 0.000 0.000 0.302 169 S C 0.494 175.089 174.600 -0.008 0.000 1.093 169 S CA -0.170 58.061 58.200 0.051 0.000 1.017 169 S CB 2.120 65.355 63.200 0.057 0.000 1.077 169 S HN 0.466 nan 8.310 nan 0.000 0.517 170 G N -0.476 108.317 108.800 -0.011 0.000 2.332 170 G HA2 0.495 4.455 3.960 0.000 0.000 0.265 170 G HA3 0.495 4.455 3.960 0.000 0.000 0.265 170 G C 0.231 175.113 174.900 -0.030 0.000 1.329 170 G CA 0.210 45.285 45.100 -0.042 0.000 0.949 170 G HN 1.757 nan 8.290 nan 0.000 0.476 171 G N -0.765 108.007 108.800 -0.047 0.000 4.163 171 G HA2 0.277 4.237 3.960 0.000 0.000 0.300 171 G HA3 0.277 4.237 3.960 0.000 0.000 0.300 171 G C 0.830 175.722 174.900 -0.013 0.000 1.488 171 G CA 1.975 47.055 45.100 -0.034 0.000 1.052 171 G HN 2.809 nan 8.290 nan 0.000 0.687 172 S N -1.380 114.325 115.700 0.008 0.000 2.607 172 S HA 0.746 5.216 4.470 0.000 0.000 0.273 172 S C -0.937 173.696 174.600 0.055 0.000 1.148 172 S CA -0.063 58.157 58.200 0.032 0.000 0.833 172 S CB 2.354 65.570 63.200 0.027 0.000 1.130 172 S HN 1.471 nan 8.310 nan 0.000 0.470 173 V N 1.558 121.526 119.914 0.090 0.000 2.472 173 V HA 0.517 4.637 4.120 0.000 0.000 0.290 173 V C -0.362 175.813 176.094 0.134 0.000 1.037 173 V CA -0.689 61.683 62.300 0.121 0.000 0.908 173 V CB 1.216 33.127 31.823 0.146 0.000 0.985 173 V HN 0.952 nan 8.190 nan 0.000 0.454 174 N N 3.720 122.513 118.700 0.155 0.000 2.399 174 N HA 0.648 5.388 4.740 0.000 0.000 0.280 174 N C -1.335 174.318 175.510 0.237 0.000 1.008 174 N CA -0.619 52.550 53.050 0.199 0.000 0.894 174 N CB 1.862 40.534 38.487 0.308 0.000 1.273 174 N HN 0.510 nan 8.380 nan 0.000 0.486 175 L N 2.641 123.927 121.223 0.106 0.000 2.331 175 L HA 0.569 4.909 4.340 0.000 0.000 0.275 175 L C -1.216 175.694 176.870 0.068 0.000 1.022 175 L CA -0.733 54.191 54.840 0.141 0.000 0.812 175 L CB 0.920 43.049 42.059 0.116 0.000 1.257 175 L HN 0.485 nan 8.230 nan 0.000 0.435 176 Y N 0.167 120.576 120.300 0.181 0.000 2.504 176 Y HA 0.345 4.895 4.550 -0.000 0.000 0.344 176 Y C -0.577 175.532 175.900 0.348 0.000 1.023 176 Y CA -0.695 57.550 58.100 0.241 0.000 1.020 176 Y CB 1.832 40.350 38.460 0.096 0.000 1.282 176 Y HN 0.466 nan 8.280 nan 0.000 0.454 177 H N 2.463 121.803 119.070 0.451 0.000 2.539 177 H HA 0.678 5.234 4.556 0.000 0.000 0.332 177 H C -1.625 173.940 175.328 0.395 0.000 1.031 177 H CA -0.862 55.423 56.048 0.395 0.000 1.206 177 H CB 1.282 31.316 29.762 0.452 0.000 1.446 177 H HN 0.495 nan 8.280 nan 0.000 0.496 178 V N 5.935 126.080 119.914 0.385 0.000 2.350 178 V HA 0.188 4.308 4.120 0.000 0.000 0.276 178 V C 0.492 176.663 176.094 0.128 0.000 1.028 178 V CA -0.260 62.209 62.300 0.282 0.000 0.860 178 V CB 1.079 33.106 31.823 0.340 0.000 0.990 178 V HN 0.907 nan 8.190 nan 0.000 0.453 179 T N 0.274 114.833 114.554 0.008 0.000 2.910 179 T HA 0.431 4.781 4.350 0.000 0.000 0.287 179 T C 0.772 175.300 174.700 -0.286 0.000 1.050 179 T CA -0.535 61.471 62.100 -0.158 0.000 1.011 179 T CB 2.055 70.757 68.868 -0.276 0.000 1.195 179 T HN 0.520 nan 8.240 nan 0.000 0.540 180 E N 0.057 119.723 120.200 -0.889 0.000 2.150 180 E HA -0.068 4.282 4.350 0.000 0.000 0.193 180 E C 0.121 176.639 176.600 -0.138 0.000 0.985 180 E CA 0.657 56.599 56.400 -0.763 0.000 0.814 180 E CB 0.041 29.190 29.700 -0.919 0.000 0.752 180 E HN 0.601 nan 8.360 nan 0.000 0.466 184 W N -0.282 121.024 121.300 0.010 0.000 2.436 184 W HA 0.775 5.435 4.660 0.000 0.000 0.347 184 W C -1.019 175.537 176.519 0.062 0.000 1.136 184 W CA -1.186 56.216 57.345 0.095 0.000 1.286 184 W CB 0.831 30.420 29.460 0.216 0.000 1.253 184 W HN 0.293 nan 8.180 nan 0.000 0.617 185 I N 2.621 123.525 120.570 0.557 0.000 2.447 185 I HA 0.148 4.318 4.170 0.000 0.000 0.287 185 I C -0.685 175.514 176.117 0.137 0.000 1.023 185 I CA -1.618 59.858 61.300 0.292 0.000 1.083 185 I CB 0.331 38.350 38.000 0.031 0.000 1.245 185 I HN 0.460 nan 8.210 nan 0.000 0.434 186 Y N 5.882 126.140 120.300 -0.071 0.000 2.578 186 Y HA 0.118 4.668 4.550 0.000 0.000 0.339 186 Y C 0.481 176.096 175.900 -0.476 0.000 1.231 186 Y CA 0.750 58.554 58.100 -0.493 0.000 1.461 186 Y CB 0.389 38.626 38.460 -0.373 0.000 1.323 186 Y HN 0.430 nan 8.280 nan 0.000 0.590 187 H N 4.267 122.911 119.070 -0.709 0.000 2.676 187 H HA 0.311 4.867 4.556 0.000 0.000 0.238 187 H C 0.602 175.557 175.328 -0.621 0.000 1.276 187 H CA 0.287 56.069 56.048 -0.443 0.000 0.983 187 H CB 0.073 29.751 29.762 -0.140 0.000 2.000 187 H HN 0.960 nan 8.280 nan 0.000 0.584 188 G N 1.546 109.591 108.800 -1.258 0.000 2.814 188 G HA2 -0.256 3.704 3.960 0.000 0.000 0.677 188 G HA3 -0.256 3.704 3.960 0.000 0.000 0.677 188 G C -0.414 173.928 174.900 -0.930 0.000 1.429 188 G CA -0.451 44.062 45.100 -0.979 0.000 0.868 188 G HN 0.490 nan 8.290 nan 0.000 0.553 189 N N 0.385 118.726 118.700 -0.599 0.000 2.417 189 N HA 0.385 5.125 4.740 0.000 0.000 0.274 189 N C -0.912 174.269 175.510 -0.549 0.000 0.987 189 N CA -0.590 52.248 53.050 -0.353 0.000 0.912 189 N CB 0.564 39.026 38.487 -0.042 0.000 1.177 189 N HN 0.570 nan 8.380 nan 0.000 0.490 190 H N 2.043 121.115 119.070 0.004 0.000 2.725 190 H HA 0.091 4.647 4.556 0.000 0.000 0.283 190 H C -0.815 174.519 175.328 0.011 0.000 1.110 190 H CA -0.585 55.465 56.048 0.003 0.000 1.289 190 H CB 0.613 30.369 29.762 -0.011 0.000 1.400 190 H HN 0.666 nan 8.280 nan 0.000 0.493 191 D N 2.717 123.166 120.400 0.082 0.000 2.502 191 D HA -0.065 4.575 4.640 0.000 0.000 0.249 191 D C 1.110 177.442 176.300 0.055 0.000 1.188 191 D CA -0.021 54.010 54.000 0.052 0.000 0.890 191 D CB 1.068 41.894 40.800 0.043 0.000 1.140 191 D HN 0.173 nan 8.370 nan 0.000 0.505 192 V N 4.365 124.292 119.914 0.023 0.000 2.594 192 V HA -0.146 3.974 4.120 0.000 0.000 0.253 192 V C 2.443 178.515 176.094 -0.036 0.000 1.069 192 V CA 1.957 64.253 62.300 -0.006 0.000 1.082 192 V CB -0.957 30.837 31.823 -0.048 0.000 0.680 192 V HN 0.826 nan 8.190 nan 0.000 0.469 193 G N 0.151 108.931 108.800 -0.033 0.000 2.491 193 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 193 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 193 G C 1.489 176.407 174.900 0.029 0.000 1.180 193 G CA 1.286 46.364 45.100 -0.037 0.000 0.774 193 G HN 0.590 nan 8.290 nan 0.000 0.562 194 E N -0.517 119.739 120.200 0.093 0.000 2.102 194 E HA 0.114 4.464 4.350 0.000 0.000 0.190 194 E C 2.283 178.970 176.600 0.145 0.000 0.971 194 E CA 0.075 56.575 56.400 0.168 0.000 0.821 194 E CB -0.176 29.609 29.700 0.142 0.000 0.777 194 E HN 0.273 nan 8.360 nan 0.000 0.460 195 L N 0.884 122.165 121.223 0.096 0.000 2.081 195 L HA -0.172 4.168 4.340 0.000 0.000 0.212 195 L C 1.959 178.856 176.870 0.045 0.000 1.080 195 L CA 1.607 56.490 54.840 0.072 0.000 0.754 195 L CB -0.525 41.568 42.059 0.056 0.000 0.893 195 L HN 0.133 nan 8.230 nan 0.000 0.433 196 F N -0.883 118.978 119.950 -0.148 0.000 2.046 196 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 196 F C 2.022 177.753 175.800 -0.116 0.000 1.123 196 F CA 2.050 59.868 58.000 -0.304 0.000 1.199 196 F CB -0.695 37.904 39.000 -0.668 0.000 0.972 196 F HN 0.130 nan 8.300 nan 0.000 0.474 197 W N 1.018 122.258 121.300 -0.100 0.000 2.317 197 W HA -0.255 4.405 4.660 0.000 0.000 0.318 197 W C 2.741 179.161 176.519 -0.164 0.000 1.227 197 W CA 1.290 58.543 57.345 -0.153 0.000 1.269 197 W CB -0.533 28.944 29.460 0.027 0.000 1.155 197 W HN -0.014 nan 8.180 nan 0.000 0.484 198 K N 0.583 121.090 120.400 0.178 0.000 2.015 198 K HA -0.260 4.060 4.320 0.000 0.000 0.216 198 K C 1.680 178.305 176.600 0.040 0.000 1.052 198 K CA 2.442 58.785 56.287 0.092 0.000 0.937 198 K CB -0.703 31.849 32.500 0.087 0.000 0.719 198 K HN 0.016 nan 8.250 nan 0.000 0.446 199 V N 1.838 121.762 119.914 0.016 0.000 2.332 199 V HA -0.271 3.849 4.120 0.000 0.000 0.248 199 V C 2.557 178.646 176.094 -0.009 0.000 1.055 199 V CA 2.187 64.509 62.300 0.036 0.000 1.038 199 V CB -0.601 31.272 31.823 0.083 0.000 0.651 199 V HN 0.456 nan 8.190 nan 0.000 0.450 200 K N 0.196 120.535 120.400 -0.101 0.000 1.987 200 K HA -0.296 4.024 4.320 0.000 0.000 0.216 200 K C 2.292 178.886 176.600 -0.011 0.000 1.051 200 K CA 2.350 58.594 56.287 -0.073 0.000 0.942 200 K CB -0.270 32.133 32.500 -0.161 0.000 0.722 200 K HN 0.604 nan 8.250 nan 0.000 0.444 201 E N 0.533 120.738 120.200 0.008 0.000 2.021 201 E HA -0.259 4.091 4.350 0.000 0.000 0.200 201 E C 1.863 178.458 176.600 -0.008 0.000 1.015 201 E CA 1.954 58.356 56.400 0.003 0.000 0.824 201 E CB -0.050 29.653 29.700 0.004 0.000 0.762 201 E HN 0.376 nan 8.360 nan 0.000 0.454 202 E N -0.139 120.058 120.200 -0.006 0.000 2.118 202 E HA -0.217 4.133 4.350 0.000 0.000 0.195 202 E C 2.007 178.587 176.600 -0.032 0.000 0.992 202 E CA 1.279 57.668 56.400 -0.019 0.000 0.804 202 E CB -0.008 29.683 29.700 -0.015 0.000 0.741 202 E HN 0.364 nan 8.360 nan 0.000 0.458 203 E N -1.058 119.126 120.200 -0.026 0.000 2.364 203 E HA -0.002 4.348 4.350 0.000 0.000 0.196 203 E C 1.083 177.652 176.600 -0.053 0.000 0.990 203 E CA 0.614 56.989 56.400 -0.042 0.000 0.886 203 E CB 0.466 30.151 29.700 -0.025 0.000 0.866 203 E HN 0.265 nan 8.360 nan 0.000 0.493 204 G N 1.351 110.126 108.800 -0.041 0.000 2.179 204 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 204 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 204 G C 0.427 175.295 174.900 -0.054 0.000 0.977 204 G CA 0.676 45.755 45.100 -0.035 0.000 0.641 204 G HN 0.494 nan 8.290 nan 0.000 0.533 205 S N -0.841 114.791 115.700 -0.114 0.000 2.652 205 S HA 0.645 5.115 4.470 0.000 0.000 0.267 205 S C 0.724 175.237 174.600 -0.144 0.000 1.201 205 S CA 0.297 58.356 58.200 -0.236 0.000 0.996 205 S CB 0.424 63.337 63.200 -0.478 0.000 1.054 205 S HN 1.248 nan 8.310 nan 0.000 0.561 206 F N -0.330 119.604 119.950 -0.026 0.000 3.090 206 F HA -0.188 4.339 4.527 -0.000 0.000 0.282 206 F C 1.199 177.033 175.800 0.056 0.000 0.923 206 F CA 0.494 58.505 58.000 0.017 0.000 0.977 206 F CB -2.747 36.212 39.000 -0.069 0.000 0.954 206 F HN 0.789 nan 8.300 nan 0.000 0.695 207 N N 0.652 119.435 118.700 0.139 0.000 2.223 207 N HA -0.197 4.543 4.740 0.000 0.000 0.185 207 N C 1.699 177.298 175.510 0.148 0.000 1.016 207 N CA 1.744 54.863 53.050 0.115 0.000 0.863 207 N CB -0.150 38.370 38.487 0.055 0.000 0.983 207 N HN 0.493 nan 8.380 nan 0.000 0.429 208 N N -0.205 118.597 118.700 0.170 0.000 2.025 208 N HA -0.122 4.618 4.740 0.000 0.000 0.194 208 N C -0.333 175.289 175.510 0.187 0.000 1.044 208 N CA 0.948 54.094 53.050 0.161 0.000 0.851 208 N CB -0.408 38.178 38.487 0.165 0.000 1.036 208 N HN -0.003 nan 8.380 nan 0.000 0.422 209 V N 1.203 121.274 119.914 0.262 0.000 2.843 209 V HA -0.120 4.000 4.120 0.000 0.000 0.305 209 V C 0.555 176.810 176.094 0.269 0.000 1.120 209 V CA 0.144 62.611 62.300 0.278 0.000 1.254 209 V CB -0.000 32.056 31.823 0.390 0.000 0.901 209 V HN 0.202 nan 8.190 nan 0.000 0.503 210 I N 3.843 124.558 120.570 0.241 0.000 2.304 210 I HA 0.573 4.743 4.170 0.000 0.000 0.291 210 I C 0.745 177.005 176.117 0.237 0.000 1.018 210 I CA 0.857 62.273 61.300 0.194 0.000 1.260 210 I CB 0.837 38.911 38.000 0.125 0.000 1.390 210 I HN 0.757 nan 8.210 nan 0.000 0.475 211 G N 0.000 108.899 108.800 0.164 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.101 45.100 0.002 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925