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 2fdb_1_M DATA FIRST_RESID 32 DATA SEQUENCE FTQHVREQSL VTDQLSRRLI RTYQLYSRTS GKHVQVLANK RINAMAEDGD DATA SEQUENCE PFAKLIVETD TFGSRVRVRG AETGLYICMN KKGKLIAKSN GKGKDCVFTE DATA SEQUENCE IVLENNYTAL QNAKYEGWYM AFTRKGRPRK GSKTRQHQRE VHFMKRLPR 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 32 F HA 0.000 nan 4.527 nan 0.000 0.279 32 F C 0.000 175.795 175.800 -0.008 0.000 0.967 32 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 32 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 33 T N -0.212 114.403 114.554 0.102 0.000 2.674 33 T HA -0.237 4.114 4.350 0.002 0.000 0.265 33 T C 1.885 176.601 174.700 0.026 0.000 1.039 33 T CA 2.197 64.320 62.100 0.038 0.000 1.150 33 T CB -0.124 68.753 68.868 0.015 0.000 0.864 33 T HN 0.140 nan 8.240 nan 0.000 0.427 34 Q N 0.519 120.339 119.800 0.033 0.000 2.084 34 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 34 Q C 1.972 178.004 176.000 0.054 0.000 0.978 34 Q CA 1.988 57.808 55.803 0.028 0.000 0.844 34 Q CB -0.620 28.128 28.738 0.018 0.000 0.898 34 Q HN 0.757 nan 8.270 nan 0.000 0.426 35 H N -0.966 118.115 119.070 0.018 0.000 2.319 35 H HA -0.089 4.470 4.556 0.004 0.000 0.299 35 H C 1.730 177.080 175.328 0.038 0.000 1.092 35 H CA 2.183 58.267 56.048 0.060 0.000 1.302 35 H CB -0.276 29.576 29.762 0.151 0.000 1.373 35 H HN 0.139 nan 8.280 nan 0.000 0.497 36 V N 0.445 120.302 119.914 -0.093 0.000 2.358 36 V HA -0.229 3.892 4.120 0.002 0.000 0.246 36 V C 3.019 179.034 176.094 -0.132 0.000 1.047 36 V CA 2.328 64.457 62.300 -0.285 0.000 1.035 36 V CB -1.214 30.347 31.823 -0.437 0.000 0.658 36 V HN 0.718 nan 8.190 nan 0.000 0.452 37 R N 0.184 120.640 120.500 -0.073 0.000 2.083 37 R HA -0.228 4.113 4.340 0.002 0.000 0.237 37 R C 2.255 178.537 176.300 -0.030 0.000 1.137 37 R CA 2.722 58.802 56.100 -0.034 0.000 0.951 37 R CB -1.603 28.684 30.300 -0.020 0.000 0.851 37 R HN 0.717 nan 8.270 nan 0.000 0.434 38 E N 0.871 121.041 120.200 -0.050 0.000 2.017 38 E HA -0.211 4.140 4.350 0.002 0.000 0.193 38 E C 2.146 178.717 176.600 -0.048 0.000 0.997 38 E CA 1.304 57.675 56.400 -0.047 0.000 0.804 38 E CB -0.555 29.116 29.700 -0.049 0.000 0.757 38 E HN 0.715 nan 8.360 nan 0.000 0.448 39 Q N 0.299 120.043 119.800 -0.093 0.000 2.234 39 Q HA -0.058 4.283 4.340 0.002 0.000 0.206 39 Q C 2.387 178.439 176.000 0.088 0.000 0.980 39 Q CA 1.472 57.269 55.803 -0.010 0.000 0.869 39 Q CB -0.288 28.469 28.738 0.033 0.000 0.912 39 Q HN 0.520 nan 8.270 nan 0.000 0.436 40 S N 0.671 116.434 115.700 0.106 0.000 2.555 40 S HA 0.045 4.517 4.470 0.002 0.000 0.230 40 S C 1.879 176.503 174.600 0.040 0.000 0.978 40 S CA 0.257 58.524 58.200 0.113 0.000 0.934 40 S CB 0.001 63.263 63.200 0.103 0.000 0.766 40 S HN 0.304 nan 8.310 nan 0.000 0.533 41 L N 0.859 122.089 121.223 0.012 0.000 2.179 41 L HA 0.101 4.442 4.340 0.002 0.000 0.208 41 L C 0.813 177.670 176.870 -0.022 0.000 1.096 41 L CA 0.346 55.179 54.840 -0.012 0.000 0.779 41 L CB -0.256 41.792 42.059 -0.018 0.000 0.922 41 L HN 0.252 nan 8.230 nan 0.000 0.443 42 V N -6.127 113.777 119.914 -0.017 0.000 3.167 42 V HA 0.457 4.578 4.120 0.002 0.000 0.310 42 V C 0.009 176.085 176.094 -0.031 0.000 1.207 42 V CA -0.955 61.328 62.300 -0.029 0.000 1.059 42 V CB 1.275 33.081 31.823 -0.028 0.000 1.079 42 V HN -0.125 nan 8.190 nan 0.000 0.446 43 T N 2.065 116.596 114.554 -0.039 0.000 2.928 43 T HA 0.104 4.455 4.350 0.002 0.000 0.305 43 T C -0.166 174.507 174.700 -0.045 0.000 1.035 43 T CA 0.634 62.708 62.100 -0.045 0.000 1.145 43 T CB -0.023 68.819 68.868 -0.044 0.000 0.963 43 T HN 0.925 nan 8.240 nan 0.000 0.545 44 D N 2.528 122.889 120.400 -0.065 0.000 2.374 44 D HA 0.078 4.719 4.640 0.002 0.000 0.240 44 D C 0.837 177.110 176.300 -0.044 0.000 1.229 44 D CA -0.075 53.887 54.000 -0.064 0.000 0.895 44 D CB 0.725 41.451 40.800 -0.123 0.000 1.046 44 D HN 0.510 nan 8.370 nan 0.000 0.498 45 Q N 2.659 122.444 119.800 -0.024 0.000 2.403 45 Q HA 0.128 4.470 4.340 0.002 0.000 0.203 45 Q C 1.223 177.218 176.000 -0.008 0.000 0.932 45 Q CA 0.374 56.167 55.803 -0.016 0.000 0.945 45 Q CB 0.791 29.522 28.738 -0.012 0.000 1.045 45 Q HN 0.551 nan 8.270 nan 0.000 0.511 46 L N -0.433 120.788 121.223 -0.003 0.000 2.693 46 L HA 0.236 4.577 4.340 0.002 0.000 0.235 46 L C 0.175 177.047 176.870 0.003 0.000 1.127 46 L CA -0.075 54.769 54.840 0.008 0.000 0.914 46 L CB 0.816 42.890 42.059 0.026 0.000 1.193 46 L HN -0.066 nan 8.230 nan 0.000 0.502 47 S N -0.386 115.305 115.700 -0.015 0.000 2.600 47 S HA 0.436 4.908 4.470 0.002 0.000 0.300 47 S C -0.307 174.275 174.600 -0.030 0.000 1.087 47 S CA -0.680 57.506 58.200 -0.023 0.000 0.965 47 S CB 2.508 65.680 63.200 -0.048 0.000 1.089 47 S HN 0.149 nan 8.310 nan 0.000 0.496 48 R N 1.203 121.688 120.500 -0.025 0.000 2.537 48 R HA 0.179 4.520 4.340 0.002 0.000 0.280 48 R C -0.651 175.628 176.300 -0.035 0.000 1.058 48 R CA 0.152 56.239 56.100 -0.021 0.000 1.057 48 R CB 0.372 30.663 30.300 -0.015 0.000 0.973 48 R HN 0.532 nan 8.270 nan 0.000 0.438 49 R N 4.645 125.128 120.500 -0.028 0.000 2.265 49 R HA 0.207 4.549 4.340 0.002 0.000 0.328 49 R C -0.300 175.989 176.300 -0.018 0.000 0.969 49 R CA -0.690 55.390 56.100 -0.034 0.000 0.832 49 R CB 1.302 31.585 30.300 -0.028 0.000 1.139 49 R HN 0.586 nan 8.270 nan 0.000 0.457 50 L N 4.694 125.905 121.223 -0.020 0.000 2.490 50 L HA 0.209 4.550 4.340 0.002 0.000 0.274 50 L C -0.741 176.135 176.870 0.010 0.000 1.201 50 L CA 0.409 55.248 54.840 -0.003 0.000 0.869 50 L CB 0.380 42.438 42.059 -0.001 0.000 1.123 50 L HN 0.586 nan 8.230 nan 0.000 0.484 51 I N 5.517 126.095 120.570 0.013 0.000 2.465 51 I HA 0.455 4.626 4.170 0.002 0.000 0.291 51 I C -0.343 175.789 176.117 0.025 0.000 1.014 51 I CA -0.658 60.649 61.300 0.013 0.000 1.093 51 I CB 1.772 39.770 38.000 -0.002 0.000 1.267 51 I HN 0.677 nan 8.210 nan 0.000 0.431 52 R N 2.916 123.439 120.500 0.039 0.000 2.711 52 R HA 0.643 4.984 4.340 0.002 0.000 0.284 52 R C -0.741 175.565 176.300 0.010 0.000 0.968 52 R CA -0.728 55.425 56.100 0.090 0.000 0.924 52 R CB 2.458 32.891 30.300 0.222 0.000 1.162 52 R HN 0.661 nan 8.270 nan 0.000 0.465 53 T N 0.117 114.697 114.554 0.044 0.000 2.840 53 T HA 0.621 4.972 4.350 0.002 0.000 0.287 53 T C -0.794 173.943 174.700 0.063 0.000 0.991 53 T CA -0.663 61.399 62.100 -0.064 0.000 0.964 53 T CB 0.726 69.564 68.868 -0.050 0.000 0.954 53 T HN 0.661 nan 8.240 nan 0.000 0.438 54 Y N 0.329 120.622 120.300 -0.011 0.000 2.914 54 Y HA 0.684 5.235 4.550 0.001 0.000 0.327 54 Y C -1.438 174.467 175.900 0.009 0.000 1.440 54 Y CA -1.515 56.585 58.100 0.001 0.000 1.086 54 Y CB 0.816 39.286 38.460 0.016 0.000 1.544 54 Y HN 0.618 nan 8.280 nan 0.000 0.442 55 Q N 1.189 121.215 119.800 0.377 0.000 2.342 55 Q HA 0.617 4.958 4.340 0.002 0.000 0.267 55 Q C -1.501 174.777 176.000 0.464 0.000 1.038 55 Q CA -0.945 55.033 55.803 0.292 0.000 0.832 55 Q CB 3.013 31.871 28.738 0.201 0.000 1.323 55 Q HN 0.617 nan 8.270 nan 0.000 0.448 56 L N 3.125 124.550 121.223 0.337 0.000 2.259 56 L HA 0.321 4.662 4.340 0.002 0.000 0.288 56 L C -0.981 176.087 176.870 0.330 0.000 1.051 56 L CA -0.685 54.331 54.840 0.292 0.000 0.824 56 L CB 0.282 42.350 42.059 0.015 0.000 1.206 56 L HN 0.618 nan 8.230 nan 0.000 0.429 57 Y N 3.767 124.197 120.300 0.215 0.000 2.316 57 Y HA 0.214 4.765 4.550 0.002 0.000 0.331 57 Y C 0.415 176.434 175.900 0.198 0.000 1.083 57 Y CA -0.084 58.014 58.100 -0.004 0.000 1.206 57 Y CB 1.498 39.916 38.460 -0.070 0.000 1.195 57 Y HN 0.488 nan 8.280 nan 0.000 0.497 58 S N 6.498 121.943 115.700 -0.424 0.000 2.475 58 S HA 0.234 4.705 4.470 0.002 0.000 0.281 58 S C 1.222 175.439 174.600 -0.639 0.000 1.198 58 S CA -0.655 57.324 58.200 -0.368 0.000 1.063 58 S CB 0.608 63.633 63.200 -0.291 0.000 0.972 58 S HN 1.014 nan 8.310 nan 0.000 0.486 59 R N 3.131 123.446 120.500 -0.309 0.000 2.096 59 R HA -0.083 4.258 4.340 0.002 0.000 0.235 59 R C 1.532 177.709 176.300 -0.205 0.000 1.127 59 R CA 2.212 58.235 56.100 -0.128 0.000 0.968 59 R CB -0.686 29.476 30.300 -0.231 0.000 0.861 59 R HN 0.714 nan 8.270 nan 0.000 0.440 60 T N -0.240 114.156 114.554 -0.263 0.000 2.770 60 T HA -0.105 4.246 4.350 0.002 0.000 0.263 60 T C 1.805 176.400 174.700 -0.174 0.000 1.039 60 T CA 1.580 63.563 62.100 -0.195 0.000 1.142 60 T CB -0.115 68.641 68.868 -0.186 0.000 0.868 60 T HN 0.470 nan 8.240 nan 0.000 0.435 61 S N 0.297 115.864 115.700 -0.221 0.000 2.470 61 S HA 0.282 4.753 4.470 0.002 0.000 0.225 61 S C 2.023 176.479 174.600 -0.241 0.000 1.006 61 S CA 0.956 59.038 58.200 -0.196 0.000 0.934 61 S CB -0.365 62.725 63.200 -0.183 0.000 0.778 61 S HN 0.722 nan 8.310 nan 0.000 0.517 62 G N 0.235 108.781 108.800 -0.425 0.000 2.184 62 G HA2 -0.124 3.837 3.960 0.002 0.000 0.264 62 G HA3 -0.124 3.837 3.960 0.002 0.000 0.264 62 G C 0.182 174.832 174.900 -0.417 0.000 0.975 62 G CA 0.825 45.690 45.100 -0.390 0.000 0.642 62 G HN 1.129 nan 8.290 nan 0.000 0.536 63 K N 0.056 120.171 120.400 -0.475 0.000 2.312 63 K HA 0.849 5.170 4.320 0.002 0.000 0.236 63 K C -0.038 176.282 176.600 -0.467 0.000 1.079 63 K CA -0.318 55.781 56.287 -0.313 0.000 0.900 63 K CB 0.629 33.055 32.500 -0.123 0.000 1.297 63 K HN 0.502 nan 8.250 nan 0.000 0.498 64 H N -0.229 118.791 119.070 -0.082 0.000 2.479 64 H HA 0.389 4.946 4.556 0.002 0.000 0.335 64 H C -0.367 174.871 175.328 -0.150 0.000 1.142 64 H CA -1.022 54.995 56.048 -0.052 0.000 1.234 64 H CB 1.750 31.535 29.762 0.037 0.000 1.503 64 H HN 0.298 nan 8.280 nan 0.000 0.510 65 V N 3.292 123.163 119.914 -0.072 0.000 2.585 65 V HA -0.010 4.111 4.120 0.002 0.000 0.296 65 V C 0.412 176.466 176.094 -0.067 0.000 1.035 65 V CA 0.390 62.557 62.300 -0.221 0.000 1.084 65 V CB 0.500 32.207 31.823 -0.193 0.000 0.953 65 V HN 0.766 nan 8.190 nan 0.000 0.483 66 Q N 3.669 123.431 119.800 -0.065 0.000 2.416 66 Q HA 0.789 5.130 4.340 0.002 0.000 0.281 66 Q C -1.977 174.038 176.000 0.025 0.000 1.067 66 Q CA -0.978 54.837 55.803 0.019 0.000 0.809 66 Q CB 2.504 31.276 28.738 0.056 0.000 1.418 66 Q HN 0.343 nan 8.270 nan 0.000 0.411 67 V N 3.111 123.061 119.914 0.058 0.000 2.378 67 V HA 0.397 4.518 4.120 0.002 0.000 0.288 67 V C -0.157 175.938 176.094 0.002 0.000 1.016 67 V CA -0.644 61.679 62.300 0.038 0.000 0.840 67 V CB 1.064 32.916 31.823 0.048 0.000 0.994 67 V HN 0.692 nan 8.190 nan 0.000 0.431 68 L N 3.049 124.197 121.223 -0.125 0.000 2.416 68 L HA 0.542 4.883 4.340 0.002 0.000 0.262 68 L C 1.838 178.572 176.870 -0.226 0.000 1.093 68 L CA -0.375 54.249 54.840 -0.359 0.000 0.801 68 L CB 0.873 42.717 42.059 -0.358 0.000 1.191 68 L HN 0.677 nan 8.230 nan 0.000 0.459 69 A N 1.345 123.977 122.820 -0.313 0.000 1.978 69 A HA -0.186 4.135 4.320 0.002 0.000 0.220 69 A C 1.519 179.061 177.584 -0.069 0.000 1.170 69 A CA 1.884 53.860 52.037 -0.102 0.000 0.636 69 A CB -0.846 18.113 19.000 -0.069 0.000 0.810 69 A HN 0.929 nan 8.150 nan 0.000 0.448 70 N N -1.097 117.542 118.700 -0.101 0.000 2.421 70 N HA 0.010 4.751 4.740 0.002 0.000 0.201 70 N C 0.216 175.703 175.510 -0.038 0.000 1.198 70 N CA 0.660 53.675 53.050 -0.058 0.000 0.838 70 N CB -0.334 38.115 38.487 -0.065 0.000 1.011 70 N HN 0.532 nan 8.380 nan 0.000 0.463 71 K N -3.286 117.093 120.400 -0.034 0.000 3.407 71 K HA -0.234 4.087 4.320 0.002 0.000 0.312 71 K C 0.210 176.810 176.600 -0.001 0.000 1.302 71 K CA 1.131 57.416 56.287 -0.005 0.000 0.931 71 K CB -2.167 30.341 32.500 0.013 0.000 1.257 71 K HN 0.665 nan 8.250 nan 0.000 0.454 72 R N 1.413 121.898 120.500 -0.025 0.000 2.441 72 R HA 0.645 4.986 4.340 0.002 0.000 0.284 72 R C 0.087 176.393 176.300 0.011 0.000 1.070 72 R CA 0.073 56.169 56.100 -0.008 0.000 1.047 72 R CB 0.087 30.370 30.300 -0.028 0.000 1.016 72 R HN 0.263 nan 8.270 nan 0.000 0.477 73 I N 3.008 123.615 120.570 0.061 0.000 2.436 73 I HA 0.427 4.598 4.170 0.002 0.000 0.289 73 I C -0.103 176.133 176.117 0.199 0.000 1.010 73 I CA -0.743 60.629 61.300 0.120 0.000 1.098 73 I CB 1.794 39.896 38.000 0.170 0.000 1.266 73 I HN 1.060 nan 8.210 nan 0.000 0.434 74 N N 4.268 123.050 118.700 0.137 0.000 3.277 74 N HA 0.643 5.385 4.740 0.002 0.000 0.278 74 N C -1.282 174.042 175.510 -0.309 0.000 1.544 74 N CA -0.892 52.221 53.050 0.106 0.000 0.869 74 N CB 2.197 40.719 38.487 0.059 0.000 1.584 74 N HN 0.429 nan 8.380 nan 0.000 0.564 75 A N 0.477 123.029 122.820 -0.446 0.000 3.218 75 A HA 0.449 4.770 4.320 0.002 0.000 0.321 75 A C 0.010 177.455 177.584 -0.232 0.000 1.012 75 A CA -0.568 51.143 52.037 -0.544 0.000 0.948 75 A CB -0.625 17.843 19.000 -0.886 0.000 1.050 75 A HN 0.646 nan 8.150 nan 0.000 0.492 76 M N 0.404 119.931 119.600 -0.122 0.000 2.347 76 M HA 0.270 4.752 4.480 0.002 0.000 0.324 76 M C 0.739 177.039 176.300 -0.001 0.000 1.028 76 M CA 0.053 55.321 55.300 -0.054 0.000 0.988 76 M CB 0.893 33.473 32.600 -0.033 0.000 1.528 76 M HN 0.557 nan 8.290 nan 0.000 0.550 77 A N 1.411 124.247 122.820 0.027 0.000 2.401 77 A HA 0.366 4.687 4.320 0.002 0.000 0.259 77 A C 0.299 177.978 177.584 0.159 0.000 1.103 77 A CA -0.245 51.842 52.037 0.083 0.000 0.789 77 A CB 0.451 19.503 19.000 0.088 0.000 1.035 77 A HN 0.235 nan 8.150 nan 0.000 0.491 78 E N 0.932 121.197 120.200 0.108 0.000 2.374 78 E HA 0.079 4.430 4.350 0.002 0.000 0.260 78 E C -0.407 176.205 176.600 0.021 0.000 1.101 78 E CA -0.237 56.236 56.400 0.121 0.000 0.907 78 E CB 0.613 30.352 29.700 0.066 0.000 1.014 78 E HN 0.763 nan 8.360 nan 0.000 0.427 79 D N -0.575 119.828 120.400 0.005 0.000 2.487 79 D HA 0.122 4.764 4.640 0.002 0.000 0.243 79 D C 0.957 177.163 176.300 -0.156 0.000 1.154 79 D CA 1.612 55.477 54.000 -0.226 0.000 0.876 79 D CB 0.119 40.914 40.800 -0.009 0.000 1.161 79 D HN 0.559 nan 8.370 nan 0.000 0.478 80 G N 3.508 112.182 108.800 -0.210 0.000 2.175 80 G HA2 -0.275 3.686 3.960 0.002 0.000 0.244 80 G HA3 -0.275 3.686 3.960 0.002 0.000 0.244 80 G C 0.231 175.073 174.900 -0.098 0.000 0.982 80 G CA 0.068 45.096 45.100 -0.120 0.000 0.641 80 G HN 0.764 nan 8.290 nan 0.000 0.527 81 D N 1.314 121.662 120.400 -0.086 0.000 2.472 81 D HA 0.225 4.866 4.640 0.002 0.000 0.248 81 D C -0.197 176.056 176.300 -0.079 0.000 1.174 81 D CA -1.063 52.915 54.000 -0.037 0.000 0.883 81 D CB 1.067 41.888 40.800 0.034 0.000 1.149 81 D HN 0.133 nan 8.370 nan 0.000 0.488 82 P HA -0.159 nan 4.420 nan 0.000 0.217 82 P C 0.892 177.985 177.300 -0.346 0.000 1.151 82 P CA 1.129 64.046 63.100 -0.306 0.000 0.849 82 P CB -0.006 31.416 31.700 -0.464 0.000 0.787 83 F N -1.473 118.450 119.950 -0.045 0.000 2.802 83 F HA 0.127 4.655 4.527 0.002 0.000 0.300 83 F C 2.081 177.850 175.800 -0.052 0.000 1.168 83 F CA 0.536 58.509 58.000 -0.045 0.000 1.433 83 F CB -0.880 38.100 39.000 -0.033 0.000 1.115 83 F HN -0.092 nan 8.300 nan 0.000 0.582 84 A N -0.316 122.539 122.820 0.058 0.000 2.348 84 A HA 0.320 4.641 4.320 0.002 0.000 0.224 84 A C 1.381 178.945 177.584 -0.034 0.000 1.227 84 A CA 0.059 52.107 52.037 0.020 0.000 0.885 84 A CB -0.804 18.198 19.000 0.004 0.000 0.933 84 A HN 0.099 nan 8.150 nan 0.000 0.506 85 K N 0.956 121.316 120.400 -0.068 0.000 2.349 85 K HA 0.612 4.933 4.320 0.002 0.000 0.289 85 K C -0.459 176.071 176.600 -0.118 0.000 1.064 85 K CA -0.004 56.228 56.287 -0.093 0.000 0.947 85 K CB -0.444 31.991 32.500 -0.107 0.000 1.007 85 K HN 0.459 nan 8.250 nan 0.000 0.478 86 L N 2.242 123.363 121.223 -0.170 0.000 2.331 86 L HA 0.609 4.950 4.340 0.002 0.000 0.275 86 L C -0.027 176.666 176.870 -0.296 0.000 1.022 86 L CA -1.114 53.582 54.840 -0.240 0.000 0.812 86 L CB 1.879 43.755 42.059 -0.306 0.000 1.257 86 L HN 0.587 nan 8.230 nan 0.000 0.435 87 I N 2.898 123.319 120.570 -0.248 0.000 2.354 87 I HA 0.297 4.469 4.170 0.002 0.000 0.286 87 I C -0.695 175.304 176.117 -0.196 0.000 1.007 87 I CA -0.630 60.547 61.300 -0.205 0.000 1.167 87 I CB 1.919 39.827 38.000 -0.153 0.000 1.320 87 I HN 0.204 nan 8.210 nan 0.000 0.458 88 V N 6.240 126.037 119.914 -0.194 0.000 2.334 88 V HA 0.292 4.414 4.120 0.002 0.000 0.281 88 V C 0.045 176.133 176.094 -0.010 0.000 1.016 88 V CA -0.577 61.660 62.300 -0.104 0.000 0.832 88 V CB 1.400 33.140 31.823 -0.138 0.000 0.999 88 V HN 0.703 nan 8.190 nan 0.000 0.439 89 E N 3.261 123.478 120.200 0.029 0.000 2.166 89 E HA 0.440 4.792 4.350 0.002 0.000 0.275 89 E C 0.103 176.734 176.600 0.051 0.000 0.941 89 E CA -0.544 55.882 56.400 0.042 0.000 0.784 89 E CB 1.571 31.307 29.700 0.059 0.000 1.115 89 E HN 0.775 nan 8.360 nan 0.000 0.399 90 T N 1.317 115.888 114.554 0.029 0.000 2.919 90 T HA 0.026 4.377 4.350 0.002 0.000 0.302 90 T C 0.584 175.279 174.700 -0.008 0.000 1.031 90 T CA -0.212 61.897 62.100 0.014 0.000 1.127 90 T CB 1.331 70.189 68.868 -0.018 0.000 0.952 90 T HN 0.586 nan 8.240 nan 0.000 0.540 91 D N 1.774 122.170 120.400 -0.007 0.000 2.269 91 D HA 0.144 4.785 4.640 0.002 0.000 0.220 91 D C 0.844 177.101 176.300 -0.072 0.000 0.962 91 D CA 0.986 54.971 54.000 -0.024 0.000 0.884 91 D CB 0.575 41.372 40.800 -0.005 0.000 1.023 91 D HN 0.776 nan 8.370 nan 0.000 0.484 92 T N -2.581 111.918 114.554 -0.092 0.000 2.669 92 T HA 0.279 4.630 4.350 0.002 0.000 0.302 92 T C -1.204 173.400 174.700 -0.161 0.000 1.659 92 T CA -0.838 61.151 62.100 -0.186 0.000 0.979 92 T CB -0.720 68.094 68.868 -0.091 0.000 1.895 92 T HN -0.133 nan 8.240 nan 0.000 0.466 93 F N 1.205 121.158 119.950 0.005 0.000 2.587 93 F HA 0.421 4.948 4.527 0.000 0.000 0.319 93 F C 2.084 177.895 175.800 0.018 0.000 1.253 93 F CA 1.372 59.379 58.000 0.012 0.000 1.345 93 F CB -0.277 38.725 39.000 0.004 0.000 1.172 93 F HN 0.995 nan 8.300 nan 0.000 0.588 94 G N -0.107 108.857 108.800 0.273 0.000 2.147 94 G HA2 -0.291 3.670 3.960 0.002 0.000 0.244 94 G HA3 -0.291 3.670 3.960 0.002 0.000 0.244 94 G C 0.459 175.435 174.900 0.127 0.000 1.005 94 G CA 0.198 45.392 45.100 0.157 0.000 0.713 94 G HN 1.061 nan 8.290 nan 0.000 0.515 95 S N -1.823 113.954 115.700 0.128 0.000 3.641 95 S HA -0.223 4.248 4.470 0.002 0.000 0.346 95 S C 0.812 175.478 174.600 0.110 0.000 1.074 95 S CA 1.646 59.912 58.200 0.111 0.000 1.026 95 S CB -0.658 62.610 63.200 0.113 0.000 0.908 95 S HN 1.031 nan 8.310 nan 0.000 0.479 96 R N 0.841 121.396 120.500 0.091 0.000 2.234 96 R HA 0.503 4.844 4.340 0.002 0.000 0.324 96 R C 0.385 176.735 176.300 0.084 0.000 1.054 96 R CA -0.189 55.962 56.100 0.086 0.000 0.912 96 R CB 0.882 31.212 30.300 0.051 0.000 1.030 96 R HN 0.283 nan 8.270 nan 0.000 0.455 97 V N -0.161 119.830 119.914 0.128 0.000 3.141 97 V HA 0.644 4.765 4.120 0.002 0.000 0.312 97 V C -0.540 175.663 176.094 0.181 0.000 1.157 97 V CA -1.316 61.062 62.300 0.129 0.000 1.041 97 V CB 2.427 34.328 31.823 0.130 0.000 1.071 97 V HN 0.671 nan 8.190 nan 0.000 0.441 98 R N 0.674 121.277 120.500 0.171 0.000 2.589 98 R HA 0.809 5.150 4.340 0.002 0.000 0.293 98 R C -1.550 174.866 176.300 0.195 0.000 0.963 98 R CA -0.756 55.493 56.100 0.248 0.000 0.905 98 R CB 2.311 32.785 30.300 0.290 0.000 1.144 98 R HN 0.674 nan 8.270 nan 0.000 0.459 99 V N 3.616 123.646 119.914 0.194 0.000 2.334 99 V HA 0.410 4.531 4.120 0.002 0.000 0.281 99 V C -0.010 176.064 176.094 -0.034 0.000 1.016 99 V CA -0.640 61.670 62.300 0.017 0.000 0.832 99 V CB 1.267 33.048 31.823 -0.070 0.000 0.999 99 V HN 0.615 nan 8.190 nan 0.000 0.439 100 R N 2.988 123.373 120.500 -0.191 0.000 2.562 100 R HA 0.653 4.994 4.340 0.002 0.000 0.298 100 R C 0.223 176.375 176.300 -0.248 0.000 0.961 100 R CA -0.528 55.345 56.100 -0.379 0.000 0.881 100 R CB 1.931 31.820 30.300 -0.685 0.000 1.159 100 R HN 0.850 nan 8.270 nan 0.000 0.450 101 G N 1.764 110.450 108.800 -0.190 0.000 2.360 101 G HA2 0.311 4.272 3.960 0.002 0.000 0.279 101 G HA3 0.311 4.272 3.960 0.002 0.000 0.279 101 G C 0.854 175.683 174.900 -0.118 0.000 1.189 101 G CA 0.067 45.105 45.100 -0.105 0.000 0.941 101 G HN 0.811 nan 8.290 nan 0.000 0.445 102 A N 2.706 125.454 122.820 -0.121 0.000 1.940 102 A HA -0.074 4.247 4.320 0.002 0.000 0.219 102 A C 2.216 179.742 177.584 -0.098 0.000 1.176 102 A CA 1.619 53.586 52.037 -0.117 0.000 0.631 102 A CB -0.155 18.775 19.000 -0.117 0.000 0.814 102 A HN 0.559 nan 8.150 nan 0.000 0.446 103 E N -0.546 119.596 120.200 -0.097 0.000 2.028 103 E HA -0.124 4.227 4.350 0.002 0.000 0.191 103 E C 2.371 178.969 176.600 -0.003 0.000 0.988 103 E CA 2.011 58.343 56.400 -0.113 0.000 0.799 103 E CB -0.614 28.904 29.700 -0.304 0.000 0.755 103 E HN 0.802 nan 8.360 nan 0.000 0.447 104 T N -3.384 111.214 114.554 0.074 0.000 3.054 104 T HA 0.204 4.556 4.350 0.002 0.000 0.259 104 T C 1.544 176.255 174.700 0.018 0.000 1.092 104 T CA 0.936 63.090 62.100 0.089 0.000 1.121 104 T CB 0.266 69.207 68.868 0.122 0.000 0.912 104 T HN 0.259 nan 8.240 nan 0.000 0.489 105 G N 1.389 110.165 108.800 -0.040 0.000 2.148 105 G HA2 -0.217 3.744 3.960 0.002 0.000 0.254 105 G HA3 -0.217 3.744 3.960 0.002 0.000 0.254 105 G C -0.064 174.766 174.900 -0.117 0.000 0.981 105 G CA 0.306 45.352 45.100 -0.090 0.000 0.670 105 G HN 0.641 nan 8.290 nan 0.000 0.528 106 L N -0.065 121.112 121.223 -0.076 0.000 2.334 106 L HA 0.573 4.914 4.340 0.002 0.000 0.277 106 L C 0.519 177.337 176.870 -0.086 0.000 1.075 106 L CA -1.235 53.597 54.840 -0.012 0.000 0.804 106 L CB 0.678 42.763 42.059 0.044 0.000 1.174 106 L HN 0.085 nan 8.230 nan 0.000 0.438 107 Y N 2.520 122.849 120.300 0.047 0.000 2.310 107 Y HA 0.354 4.905 4.550 0.002 0.000 0.326 107 Y C 0.463 176.414 175.900 0.086 0.000 1.151 107 Y CA -0.375 57.762 58.100 0.061 0.000 1.195 107 Y CB 1.044 39.543 38.460 0.066 0.000 1.210 107 Y HN 0.334 nan 8.280 nan 0.000 0.483 108 I N 3.836 124.556 120.570 0.249 0.000 2.337 108 I HA 0.211 4.382 4.170 0.002 0.000 0.291 108 I C -0.629 175.706 176.117 0.364 0.000 1.046 108 I CA 0.050 61.486 61.300 0.228 0.000 1.324 108 I CB -0.109 37.964 38.000 0.122 0.000 1.409 108 I HN 0.557 nan 8.210 nan 0.000 0.494 109 C N 5.794 125.279 119.300 0.307 0.000 3.044 109 C HA 0.651 5.112 4.460 0.002 0.000 0.315 109 C C -0.111 175.037 174.990 0.262 0.000 1.320 109 C CA -0.899 58.294 59.018 0.292 0.000 1.582 109 C CB 2.019 29.867 27.740 0.181 0.000 2.039 109 C HN 0.741 nan 8.230 nan 0.000 0.466 110 M N 2.960 122.694 119.600 0.224 0.000 2.393 110 M HA 0.421 4.902 4.480 0.002 0.000 0.316 110 M C -0.851 175.590 176.300 0.236 0.000 1.087 110 M CA -0.101 55.329 55.300 0.216 0.000 0.937 110 M CB 1.360 34.123 32.600 0.272 0.000 1.668 110 M HN 0.986 nan 8.290 nan 0.000 0.438 111 N N 3.665 122.433 118.700 0.113 0.000 2.491 111 N HA 0.298 5.039 4.740 0.002 0.000 0.279 111 N C 0.142 175.621 175.510 -0.051 0.000 1.236 111 N CA -0.597 52.517 53.050 0.108 0.000 0.982 111 N CB 0.335 38.852 38.487 0.050 0.000 1.194 111 N HN 0.716 nan 8.380 nan 0.000 0.582 112 K N -2.555 117.845 120.400 -0.000 0.000 2.281 112 K HA -0.157 4.164 4.320 0.002 0.000 0.203 112 K C 1.319 177.905 176.600 -0.022 0.000 1.046 112 K CA 1.761 57.999 56.287 -0.081 0.000 0.938 112 K CB -0.672 31.887 32.500 0.099 0.000 0.737 112 K HN 0.574 nan 8.250 nan 0.000 0.458 113 K N 1.364 121.684 120.400 -0.133 0.000 2.417 113 K HA 0.188 4.509 4.320 0.002 0.000 0.196 113 K C 1.281 177.517 176.600 -0.606 0.000 1.023 113 K CA 0.579 56.724 56.287 -0.236 0.000 1.122 113 K CB -0.510 31.900 32.500 -0.151 0.000 0.850 113 K HN 0.520 nan 8.250 nan 0.000 0.521 114 G N 0.487 108.764 108.800 -0.871 0.000 2.148 114 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 114 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 114 G C 0.170 174.762 174.900 -0.513 0.000 0.981 114 G CA 0.514 44.904 45.100 -1.183 0.000 0.670 114 G HN 0.710 nan 8.290 nan 0.000 0.528 115 K N 0.414 120.634 120.400 -0.300 0.000 2.205 115 K HA 0.588 4.909 4.320 0.002 0.000 0.279 115 K C 0.681 177.246 176.600 -0.059 0.000 1.027 115 K CA -0.828 55.361 56.287 -0.163 0.000 0.932 115 K CB 0.264 32.696 32.500 -0.115 0.000 1.032 115 K HN 0.184 nan 8.250 nan 0.000 0.466 116 L N 6.982 128.184 121.223 -0.036 0.000 2.360 116 L HA 0.308 4.649 4.340 0.002 0.000 0.276 116 L C 0.201 177.107 176.870 0.060 0.000 1.121 116 L CA -0.418 54.450 54.840 0.048 0.000 0.845 116 L CB 0.218 42.296 42.059 0.031 0.000 1.143 116 L HN 0.591 nan 8.230 nan 0.000 0.452 117 I N 0.506 121.133 120.570 0.095 0.000 2.730 117 I HA 0.810 4.981 4.170 0.002 0.000 0.298 117 I C -0.420 175.763 176.117 0.111 0.000 1.089 117 I CA -0.954 60.396 61.300 0.084 0.000 1.041 117 I CB 2.170 40.212 38.000 0.069 0.000 1.235 117 I HN 0.511 nan 8.210 nan 0.000 0.423 118 A N 5.048 127.924 122.820 0.094 0.000 2.274 118 A HA 0.674 4.995 4.320 0.002 0.000 0.309 118 A C -0.397 177.253 177.584 0.109 0.000 1.226 118 A CA -0.571 51.530 52.037 0.106 0.000 0.853 118 A CB 0.574 19.620 19.000 0.076 0.000 1.146 118 A HN 0.788 nan 8.150 nan 0.000 0.518 119 K N 1.680 122.171 120.400 0.151 0.000 2.375 119 K HA 0.618 4.939 4.320 0.002 0.000 0.249 119 K C 0.999 177.717 176.600 0.196 0.000 0.942 119 K CA 0.059 56.430 56.287 0.140 0.000 0.806 119 K CB 2.014 34.580 32.500 0.111 0.000 1.227 119 K HN 0.700 nan 8.250 nan 0.000 0.430 120 S N 1.582 117.367 115.700 0.141 0.000 2.371 120 S HA -0.123 4.348 4.470 0.002 0.000 0.224 120 S C 0.927 175.631 174.600 0.173 0.000 1.029 120 S CA 1.351 59.645 58.200 0.157 0.000 0.978 120 S CB -0.234 63.020 63.200 0.092 0.000 0.833 120 S HN 0.611 nan 8.310 nan 0.000 0.466 121 N N 0.900 119.644 118.700 0.073 0.000 2.426 121 N HA 0.477 5.218 4.740 0.002 0.000 0.257 121 N C 0.066 175.478 175.510 -0.163 0.000 1.002 121 N CA -0.100 52.932 53.050 -0.029 0.000 0.942 121 N CB 1.168 39.640 38.487 -0.025 0.000 1.112 121 N HN 0.050 nan 8.380 nan 0.000 0.499 122 G N 1.777 110.272 108.800 -0.509 0.000 4.098 122 G HA2 0.223 4.184 3.960 0.002 0.000 0.300 122 G HA3 0.223 4.184 3.960 0.002 0.000 0.300 122 G C 1.061 175.669 174.900 -0.487 0.000 1.187 122 G CA 0.015 44.669 45.100 -0.743 0.000 0.964 122 G HN 0.683 nan 8.290 nan 0.000 0.559 123 K N 0.171 120.407 120.400 -0.274 0.000 2.116 123 K HA 0.323 4.644 4.320 0.002 0.000 0.203 123 K C 1.514 178.032 176.600 -0.135 0.000 1.052 123 K CA 0.673 56.854 56.287 -0.178 0.000 0.952 123 K CB -0.643 31.787 32.500 -0.117 0.000 0.729 123 K HN 0.549 nan 8.250 nan 0.000 0.446 124 G N 0.222 108.951 108.800 -0.119 0.000 2.554 124 G HA2 0.174 4.135 3.960 0.002 0.000 0.238 124 G HA3 0.174 4.135 3.960 0.002 0.000 0.238 124 G C 0.725 175.557 174.900 -0.112 0.000 1.259 124 G CA 0.118 45.159 45.100 -0.099 0.000 0.843 124 G HN 0.465 nan 8.290 nan 0.000 0.582 125 K N 0.228 120.551 120.400 -0.127 0.000 2.281 125 K HA -0.138 4.183 4.320 0.002 0.000 0.203 125 K C 1.910 178.393 176.600 -0.196 0.000 1.046 125 K CA 1.605 57.798 56.287 -0.157 0.000 0.938 125 K CB 0.017 32.408 32.500 -0.182 0.000 0.737 125 K HN 0.718 nan 8.250 nan 0.000 0.458 126 D N -0.259 120.041 120.400 -0.167 0.000 2.309 126 D HA -0.154 4.487 4.640 0.002 0.000 0.212 126 D C 1.102 177.341 176.300 -0.102 0.000 0.968 126 D CA 0.700 54.626 54.000 -0.124 0.000 0.882 126 D CB -0.470 40.334 40.800 0.008 0.000 0.918 126 D HN 0.215 nan 8.370 nan 0.000 0.503 127 C N 0.809 120.063 119.300 -0.076 0.000 2.906 127 C HA 0.341 4.802 4.460 0.002 0.000 0.274 127 C C 0.709 175.735 174.990 0.060 0.000 1.257 127 C CA -0.654 58.383 59.018 0.032 0.000 1.695 127 C CB -0.559 27.178 27.740 -0.005 0.000 1.958 127 C HN 0.049 nan 8.230 nan 0.000 0.619 128 V N 1.263 121.115 119.914 -0.102 0.000 2.472 128 V HA 0.541 4.663 4.120 0.002 0.000 0.290 128 V C -0.585 175.397 176.094 -0.186 0.000 1.037 128 V CA -0.058 62.219 62.300 -0.038 0.000 0.908 128 V CB 1.265 33.051 31.823 -0.062 0.000 0.985 128 V HN 0.255 nan 8.190 nan 0.000 0.454 129 F N 0.951 120.926 119.950 0.042 0.000 2.563 129 F HA 0.518 5.046 4.527 0.002 0.000 0.316 129 F C 0.501 176.333 175.800 0.054 0.000 1.076 129 F CA -0.617 57.413 58.000 0.050 0.000 0.921 129 F CB 2.332 41.376 39.000 0.074 0.000 1.209 129 F HN 0.289 nan 8.300 nan 0.000 0.462 130 T N 1.646 116.344 114.554 0.241 0.000 2.744 130 T HA 0.128 4.479 4.350 0.002 0.000 0.291 130 T C -0.399 174.432 174.700 0.218 0.000 0.957 130 T CA -0.549 61.658 62.100 0.177 0.000 1.002 130 T CB 0.712 69.650 68.868 0.116 0.000 0.919 130 T HN 0.484 nan 8.240 nan 0.000 0.468 131 E N 4.203 124.516 120.200 0.189 0.000 2.257 131 E HA 0.271 4.622 4.350 0.002 0.000 0.278 131 E C -0.720 175.982 176.600 0.170 0.000 1.049 131 E CA -0.210 56.300 56.400 0.183 0.000 0.876 131 E CB 0.455 30.247 29.700 0.153 0.000 1.035 131 E HN 0.552 nan 8.360 nan 0.000 0.419 132 I N 3.979 124.667 120.570 0.196 0.000 2.530 132 I HA 0.207 4.378 4.170 0.002 0.000 0.297 132 I C -0.537 175.667 176.117 0.145 0.000 1.011 132 I CA -1.137 60.267 61.300 0.174 0.000 1.107 132 I CB 2.132 40.265 38.000 0.222 0.000 1.285 132 I HN 0.260 nan 8.210 nan 0.000 0.436 133 V N 6.800 126.776 119.914 0.103 0.000 2.288 133 V HA 0.290 4.411 4.120 0.002 0.000 0.266 133 V C 0.457 176.588 176.094 0.063 0.000 1.048 133 V CA -0.530 61.813 62.300 0.072 0.000 0.842 133 V CB 0.438 32.287 31.823 0.043 0.000 1.064 133 V HN 0.497 nan 8.190 nan 0.000 0.472 134 L N 3.057 124.316 121.223 0.060 0.000 2.483 134 L HA 0.098 4.439 4.340 0.002 0.000 0.277 134 L C 1.645 178.526 176.870 0.019 0.000 1.248 134 L CA -0.067 54.793 54.840 0.033 0.000 0.825 134 L CB 0.359 42.402 42.059 -0.027 0.000 1.096 134 L HN 0.564 nan 8.230 nan 0.000 0.512 135 E N 0.600 120.813 120.200 0.022 0.000 2.265 135 E HA -0.179 4.172 4.350 0.002 0.000 0.196 135 E C 1.111 177.720 176.600 0.016 0.000 0.996 135 E CA 1.067 57.480 56.400 0.021 0.000 0.832 135 E CB -0.198 29.520 29.700 0.030 0.000 0.756 135 E HN 0.628 nan 8.360 nan 0.000 0.491 136 N N 0.037 118.745 118.700 0.014 0.000 2.314 136 N HA -0.022 4.719 4.740 0.002 0.000 0.200 136 N C -0.262 175.262 175.510 0.024 0.000 1.135 136 N CA 0.105 53.180 53.050 0.043 0.000 0.835 136 N CB 0.050 38.584 38.487 0.079 0.000 0.989 136 N HN -0.063 nan 8.380 nan 0.000 0.478 137 N N -1.702 116.985 118.700 -0.020 0.000 2.909 137 N HA -0.217 4.525 4.740 0.002 0.000 0.242 137 N C -1.132 174.286 175.510 -0.154 0.000 0.975 137 N CA 0.755 53.752 53.050 -0.088 0.000 0.921 137 N CB -1.582 36.823 38.487 -0.135 0.000 1.112 137 N HN 0.437 nan 8.380 nan 0.000 0.581 138 Y N 0.918 121.161 120.300 -0.096 0.000 2.392 138 Y HA 0.355 4.906 4.550 0.002 0.000 0.323 138 Y C 1.477 177.372 175.900 -0.008 0.000 1.291 138 Y CA 0.193 58.252 58.100 -0.068 0.000 1.345 138 Y CB 0.906 39.256 38.460 -0.184 0.000 1.320 138 Y HN -0.219 nan 8.280 nan 0.000 0.518 139 T N 1.683 116.409 114.554 0.286 0.000 2.909 139 T HA 0.707 5.059 4.350 0.002 0.000 0.286 139 T C -0.762 174.175 174.700 0.395 0.000 1.002 139 T CA -0.519 61.746 62.100 0.274 0.000 1.074 139 T CB 0.694 69.721 68.868 0.264 0.000 0.984 139 T HN 0.682 nan 8.240 nan 0.000 0.495 140 A N 2.739 125.775 122.820 0.359 0.000 2.475 140 A HA 0.819 5.141 4.320 0.002 0.000 0.301 140 A C -1.399 176.449 177.584 0.440 0.000 1.059 140 A CA -0.735 51.579 52.037 0.461 0.000 0.710 140 A CB 1.117 20.334 19.000 0.361 0.000 1.288 140 A HN 0.776 nan 8.150 nan 0.000 0.408 141 L N 1.848 123.371 121.223 0.500 0.000 2.377 141 L HA 0.461 4.802 4.340 0.002 0.000 0.270 141 L C -0.065 177.136 176.870 0.552 0.000 0.991 141 L CA -0.213 54.853 54.840 0.377 0.000 0.851 141 L CB 1.763 43.829 42.059 0.011 0.000 1.218 141 L HN 0.879 nan 8.230 nan 0.000 0.420 142 Q N 3.852 123.894 119.800 0.403 0.000 2.278 142 Q HA 0.223 4.564 4.340 0.002 0.000 0.257 142 Q C -0.411 175.637 176.000 0.080 0.000 0.928 142 Q CA -0.535 55.264 55.803 -0.006 0.000 0.932 142 Q CB 1.417 30.033 28.738 -0.204 0.000 1.221 142 Q HN 0.568 nan 8.270 nan 0.000 0.434 143 N N 2.441 121.082 118.700 -0.099 0.000 2.492 143 N HA -0.008 4.734 4.740 0.002 0.000 0.260 143 N C 0.152 175.473 175.510 -0.315 0.000 1.215 143 N CA 0.648 53.405 53.050 -0.489 0.000 0.923 143 N CB 1.342 39.626 38.487 -0.339 0.000 1.092 143 N HN 0.780 nan 8.380 nan 0.000 0.448 144 A N 4.408 127.017 122.820 -0.352 0.000 1.930 144 A HA -0.104 4.218 4.320 0.002 0.000 0.215 144 A C 2.111 179.525 177.584 -0.284 0.000 1.176 144 A CA 1.128 53.022 52.037 -0.239 0.000 0.632 144 A CB -0.212 18.675 19.000 -0.187 0.000 0.819 144 A HN 0.848 nan 8.150 nan 0.000 0.445 145 K N -1.417 118.749 120.400 -0.390 0.000 2.007 145 K HA -0.079 4.242 4.320 0.002 0.000 0.206 145 K C -0.436 175.752 176.600 -0.687 0.000 1.047 145 K CA 0.909 56.846 56.287 -0.584 0.000 0.937 145 K CB -0.163 31.842 32.500 -0.826 0.000 0.718 145 K HN 0.445 nan 8.250 nan 0.000 0.438 146 Y N 1.057 121.195 120.300 -0.270 0.000 2.880 146 Y HA 0.217 4.769 4.550 0.002 0.000 0.329 146 Y C 1.103 176.770 175.900 -0.388 0.000 1.156 146 Y CA -0.023 57.811 58.100 -0.443 0.000 1.348 146 Y CB 0.368 38.476 38.460 -0.586 0.000 1.280 146 Y HN 0.244 nan 8.280 nan 0.000 0.516 147 E N 1.217 121.273 120.200 -0.241 0.000 2.393 147 E HA -0.152 4.199 4.350 0.002 0.000 0.201 147 E C 1.993 178.471 176.600 -0.203 0.000 1.025 147 E CA 1.306 57.586 56.400 -0.201 0.000 0.856 147 E CB -0.499 29.111 29.700 -0.151 0.000 0.771 147 E HN 0.818 nan 8.360 nan 0.000 0.526 148 G N -1.664 106.996 108.800 -0.232 0.000 3.088 148 G HA2 0.261 4.223 3.960 0.002 0.000 0.217 148 G HA3 0.261 4.223 3.960 0.002 0.000 0.217 148 G C -0.016 174.955 174.900 0.118 0.000 1.159 148 G CA -0.219 44.829 45.100 -0.087 0.000 0.760 148 G HN 0.313 nan 8.290 nan 0.000 0.550 149 W N 0.370 121.614 121.300 -0.092 0.000 2.469 149 W HA 0.697 5.359 4.660 0.002 0.000 0.320 149 W C -0.847 175.589 176.519 -0.138 0.000 1.086 149 W CA -1.883 55.448 57.345 -0.024 0.000 1.211 149 W CB 0.315 29.781 29.460 0.011 0.000 1.298 149 W HN -0.071 nan 8.180 nan 0.000 0.525 150 Y N 1.459 121.968 120.300 0.347 0.000 2.524 150 Y HA 0.392 4.943 4.550 0.002 0.000 0.344 150 Y C 0.636 176.699 175.900 0.271 0.000 1.012 150 Y CA -1.372 56.922 58.100 0.323 0.000 1.068 150 Y CB 1.913 40.515 38.460 0.236 0.000 1.249 150 Y HN 0.163 nan 8.280 nan 0.000 0.468 151 M N 2.630 122.513 119.600 0.472 0.000 2.219 151 M HA 0.540 5.021 4.480 0.002 0.000 0.353 151 M C -0.838 175.634 176.300 0.287 0.000 1.304 151 M CA 0.233 55.679 55.300 0.243 0.000 1.115 151 M CB 0.111 32.723 32.600 0.020 0.000 1.664 151 M HN 0.828 nan 8.290 nan 0.000 0.459 152 A N 4.758 127.515 122.820 -0.105 0.000 2.594 152 A HA 0.845 5.166 4.320 0.002 0.000 0.295 152 A C -1.963 175.231 177.584 -0.649 0.000 1.071 152 A CA -0.606 51.325 52.037 -0.177 0.000 0.685 152 A CB 1.179 20.104 19.000 -0.124 0.000 1.285 152 A HN 0.774 nan 8.150 nan 0.000 0.405 153 F N -0.064 119.867 119.950 -0.033 0.000 2.613 153 F HA 0.656 5.184 4.527 0.002 0.000 0.314 153 F C 0.974 176.707 175.800 -0.111 0.000 1.075 153 F CA 0.002 57.974 58.000 -0.045 0.000 0.945 153 F CB 2.448 41.442 39.000 -0.009 0.000 1.310 153 F HN 0.757 nan 8.300 nan 0.000 0.467 154 T N -2.025 112.582 114.554 0.089 0.000 2.810 154 T HA 0.299 4.650 4.350 0.002 0.000 0.277 154 T C 1.170 175.862 174.700 -0.015 0.000 0.973 154 T CA -0.472 61.627 62.100 -0.001 0.000 0.949 154 T CB 1.163 70.025 68.868 -0.010 0.000 1.075 154 T HN 0.679 nan 8.240 nan 0.000 0.537 155 R N 0.584 121.058 120.500 -0.044 0.000 2.127 155 R HA -0.027 4.314 4.340 0.002 0.000 0.238 155 R C 1.882 178.156 176.300 -0.043 0.000 1.134 155 R CA 1.696 57.763 56.100 -0.055 0.000 0.975 155 R CB -0.538 29.732 30.300 -0.050 0.000 0.865 155 R HN 0.723 nan 8.270 nan 0.000 0.447 156 K N -1.108 119.277 120.400 -0.024 0.000 2.444 156 K HA 0.175 4.496 4.320 0.002 0.000 0.193 156 K C 0.496 177.091 176.600 -0.009 0.000 1.024 156 K CA 0.564 56.841 56.287 -0.017 0.000 1.077 156 K CB 0.550 33.044 32.500 -0.010 0.000 0.833 156 K HN 0.467 nan 8.250 nan 0.000 0.517 157 G N 2.270 111.073 108.800 0.004 0.000 2.136 157 G HA2 -0.288 3.673 3.960 0.002 0.000 0.242 157 G HA3 -0.288 3.673 3.960 0.002 0.000 0.242 157 G C -0.244 174.734 174.900 0.129 0.000 0.989 157 G CA -0.152 44.959 45.100 0.019 0.000 0.682 157 G HN 0.270 nan 8.290 nan 0.000 0.522 158 R N 0.366 120.950 120.500 0.140 0.000 2.500 158 R HA 0.486 4.827 4.340 0.002 0.000 0.277 158 R C -2.533 173.892 176.300 0.208 0.000 1.026 158 R CA -1.908 54.283 56.100 0.151 0.000 1.058 158 R CB 0.718 31.051 30.300 0.055 0.000 1.078 158 R HN 0.071 nan 8.270 nan 0.000 0.509 159 P HA 0.033 nan 4.420 nan 0.000 0.268 159 P C -0.922 176.281 177.300 -0.162 0.000 1.205 159 P CA -0.152 62.889 63.100 -0.100 0.000 0.771 159 P CB 0.643 32.314 31.700 -0.049 0.000 0.858 160 R N 2.426 122.757 120.500 -0.282 0.000 2.445 160 R HA 0.571 4.913 4.340 0.002 0.000 0.308 160 R C -0.473 175.685 176.300 -0.236 0.000 0.961 160 R CA -0.749 55.224 56.100 -0.211 0.000 0.862 160 R CB 0.007 30.191 30.300 -0.194 0.000 1.144 160 R HN 0.286 nan 8.270 nan 0.000 0.447 161 K N 1.972 122.236 120.400 -0.227 0.000 2.484 161 K HA 0.185 4.506 4.320 0.002 0.000 0.280 161 K C 1.321 177.686 176.600 -0.392 0.000 1.013 161 K CA 0.570 56.669 56.287 -0.313 0.000 1.029 161 K CB -0.222 32.100 32.500 -0.297 0.000 0.902 161 K HN 0.886 nan 8.250 nan 0.000 0.481 162 G N 0.958 109.418 108.800 -0.566 0.000 2.475 162 G HA2 -0.158 3.803 3.960 0.002 0.000 0.220 162 G HA3 -0.158 3.803 3.960 0.002 0.000 0.220 162 G C 2.106 176.502 174.900 -0.840 0.000 1.125 162 G CA 1.692 46.412 45.100 -0.633 0.000 0.755 162 G HN 1.164 nan 8.290 nan 0.000 0.565 163 S N 0.505 115.570 115.700 -1.058 0.000 2.400 163 S HA 0.090 4.561 4.470 0.002 0.000 0.232 163 S C 2.150 176.703 174.600 -0.078 0.000 1.025 163 S CA 2.299 60.267 58.200 -0.386 0.000 0.993 163 S CB -0.405 62.633 63.200 -0.270 0.000 0.808 163 S HN 0.705 nan 8.310 nan 0.000 0.478 164 K N 1.459 121.774 120.400 -0.142 0.000 2.417 164 K HA 0.374 4.695 4.320 0.002 0.000 0.196 164 K C 0.776 177.348 176.600 -0.048 0.000 1.023 164 K CA 0.659 56.906 56.287 -0.068 0.000 1.122 164 K CB -0.988 31.456 32.500 -0.094 0.000 0.850 164 K HN 0.674 nan 8.250 nan 0.000 0.521 165 T N -2.113 112.439 114.554 -0.005 0.000 2.837 165 T HA 0.679 5.030 4.350 0.002 0.000 0.285 165 T C 0.093 174.834 174.700 0.068 0.000 0.984 165 T CA -0.080 62.034 62.100 0.025 0.000 1.049 165 T CB 1.346 70.288 68.868 0.123 0.000 0.947 165 T HN 0.600 nan 8.240 nan 0.000 0.472 166 R N 1.832 122.243 120.500 -0.149 0.000 2.744 166 R HA 0.536 4.877 4.340 0.002 0.000 0.279 166 R C 0.873 176.878 176.300 -0.491 0.000 0.977 166 R CA -0.402 55.547 56.100 -0.252 0.000 0.906 166 R CB 0.695 30.757 30.300 -0.397 0.000 1.197 166 R HN 0.938 nan 8.270 nan 0.000 0.463 167 Q N 0.461 119.990 119.800 -0.452 0.000 2.248 167 Q HA -0.230 4.111 4.340 0.002 0.000 0.208 167 Q C 1.519 177.430 176.000 -0.148 0.000 0.984 167 Q CA 2.704 58.241 55.803 -0.444 0.000 0.875 167 Q CB -0.095 28.514 28.738 -0.214 0.000 0.910 167 Q HN 0.948 nan 8.270 nan 0.000 0.433 168 H N -1.294 117.753 119.070 -0.039 0.000 2.535 168 H HA 0.089 4.646 4.556 0.002 0.000 0.273 168 H C -0.141 175.138 175.328 -0.082 0.000 0.983 168 H CA -0.081 55.981 56.048 0.022 0.000 1.238 168 H CB -0.014 29.752 29.762 0.007 0.000 1.412 168 H HN 0.294 nan 8.280 nan 0.000 0.562 169 Q N 1.575 121.127 119.800 -0.414 0.000 2.337 169 Q HA 0.130 4.471 4.340 0.002 0.000 0.270 169 Q C 0.890 176.462 176.000 -0.713 0.000 1.002 169 Q CA -0.320 55.257 55.803 -0.378 0.000 0.888 169 Q CB 1.327 29.841 28.738 -0.375 0.000 1.222 169 Q HN 0.364 nan 8.270 nan 0.000 0.400 170 R N 1.848 121.997 120.500 -0.586 0.000 2.189 170 R HA -0.150 4.191 4.340 0.002 0.000 0.223 170 R C 1.255 177.163 176.300 -0.653 0.000 1.092 170 R CA 1.068 56.716 56.100 -0.753 0.000 0.989 170 R CB 0.091 30.171 30.300 -0.366 0.000 0.876 170 R HN 0.712 nan 8.270 nan 0.000 0.457 171 E N 0.509 120.434 120.200 -0.459 0.000 2.204 171 E HA -0.132 4.219 4.350 0.002 0.000 0.195 171 E C 1.691 178.052 176.600 -0.398 0.000 0.990 171 E CA 1.460 57.653 56.400 -0.345 0.000 0.821 171 E CB 0.081 29.642 29.700 -0.231 0.000 0.750 171 E HN 0.279 nan 8.360 nan 0.000 0.477 172 V N -1.785 117.860 119.914 -0.448 0.000 3.596 172 V HA 0.088 4.209 4.120 0.002 0.000 0.289 172 V C 0.316 176.293 176.094 -0.195 0.000 1.336 172 V CA -0.046 62.103 62.300 -0.252 0.000 1.137 172 V CB -0.786 30.940 31.823 -0.162 0.000 0.966 172 V HN 0.087 nan 8.190 nan 0.000 0.428 173 H N 0.128 118.910 119.070 -0.480 0.000 2.473 173 H HA 0.670 5.227 4.556 0.002 0.000 0.327 173 H C -1.138 173.874 175.328 -0.527 0.000 1.105 173 H CA -0.545 55.281 56.048 -0.369 0.000 1.280 173 H CB 1.260 30.729 29.762 -0.488 0.000 1.450 173 H HN 0.370 nan 8.280 nan 0.000 0.492 174 F N 1.202 121.354 119.950 0.337 0.000 2.650 174 F HA 0.471 4.999 4.527 0.002 0.000 0.320 174 F C -0.422 175.611 175.800 0.390 0.000 1.091 174 F CA -1.063 57.136 58.000 0.331 0.000 0.962 174 F CB 1.678 40.826 39.000 0.246 0.000 1.363 174 F HN 0.282 nan 8.300 nan 0.000 0.482 175 M N 1.189 121.126 119.600 0.562 0.000 2.326 175 M HA 0.320 4.801 4.480 0.002 0.000 0.292 175 M C -1.211 175.210 176.300 0.202 0.000 1.081 175 M CA -0.875 54.591 55.300 0.276 0.000 0.919 175 M CB 2.429 35.107 32.600 0.130 0.000 1.634 175 M HN 0.491 nan 8.290 nan 0.000 0.451 176 K N 3.090 123.496 120.400 0.009 0.000 2.276 176 K HA 0.507 4.828 4.320 0.002 0.000 0.285 176 K C -0.335 176.211 176.600 -0.090 0.000 1.062 176 K CA -0.278 55.904 56.287 -0.174 0.000 0.918 176 K CB 1.311 33.413 32.500 -0.663 0.000 1.055 176 K HN 0.517 nan 8.250 nan 0.000 0.477 177 R N 2.718 123.262 120.500 0.074 0.000 2.637 177 R HA 0.367 4.708 4.340 0.002 0.000 0.291 177 R C -0.284 176.084 176.300 0.114 0.000 0.963 177 R CA -1.003 55.150 56.100 0.088 0.000 0.901 177 R CB 1.243 31.650 30.300 0.179 0.000 1.160 177 R HN 0.374 nan 8.270 nan 0.000 0.457 178 L N 3.074 124.332 121.223 0.058 0.000 2.506 178 L HA 0.132 4.473 4.340 0.002 0.000 0.281 178 L C -1.927 174.977 176.870 0.058 0.000 1.228 178 L CA -1.454 53.422 54.840 0.061 0.000 0.850 178 L CB -0.069 42.005 42.059 0.024 0.000 1.110 178 L HN 0.232 nan 8.230 nan 0.000 0.496 179 P HA 0.139 nan 4.420 nan 0.000 0.272 179 P C -0.998 176.295 177.300 -0.011 0.000 1.223 179 P CA -0.420 62.686 63.100 0.010 0.000 0.784 179 P CB 0.642 32.344 31.700 0.003 0.000 0.923 180 R N 0.000 120.479 120.500 -0.035 0.000 2.786 180 R HA 0.000 4.341 4.340 0.002 0.000 0.208 180 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 180 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535