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 3fk9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRVTNCIVV DHDQVLLLQK PRRGWWVAPG GKMEAGESIL ETVKREYWEE DATA SEQUENCE TGITVKNPEL KGIFSMVIFD EGKIVSEWML FTFKATEHEG EMLKQSPEGK DATA SEQUENCE LEWKKKDEVL ELPMAAGDKW IFKHVLHSDR LLYGTFHYTP DFELLSYRLD DATA SEQUENCE PEP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.978 176.870 0.180 0.000 1.165 1 L CA 0.000 54.941 54.840 0.168 0.000 0.813 1 L CB 0.000 42.149 42.059 0.149 0.000 0.961 2 Q N 3.405 123.333 119.800 0.213 0.000 2.318 2 Q HA 0.512 4.851 4.340 -0.002 0.000 0.222 2 Q C -0.771 175.397 176.000 0.280 0.000 1.003 2 Q CA -0.592 55.328 55.803 0.195 0.000 0.936 2 Q CB 1.280 30.088 28.738 0.117 0.000 1.204 2 Q HN 0.589 nan 8.270 nan 0.000 0.524 3 R N 0.164 120.824 120.500 0.266 0.000 2.435 3 R HA 0.525 4.864 4.340 -0.002 0.000 0.308 3 R C -1.054 175.458 176.300 0.353 0.000 0.975 3 R CA -0.404 55.918 56.100 0.369 0.000 0.867 3 R CB 1.732 32.266 30.300 0.390 0.000 1.171 3 R HN 0.280 nan 8.270 nan 0.000 0.470 4 V N 2.031 122.185 119.914 0.400 0.000 2.581 4 V HA 0.549 4.668 4.120 -0.002 0.000 0.303 4 V C 0.245 176.599 176.094 0.432 0.000 1.041 4 V CA -0.636 61.867 62.300 0.338 0.000 0.907 4 V CB 2.065 34.058 31.823 0.284 0.000 0.994 4 V HN 0.894 nan 8.190 nan 0.000 0.442 5 T N 1.713 116.485 114.554 0.365 0.000 2.887 5 T HA 0.655 5.004 4.350 -0.002 0.000 0.288 5 T C -0.740 174.151 174.700 0.319 0.000 1.021 5 T CA -0.819 61.535 62.100 0.423 0.000 1.000 5 T CB 1.755 70.852 68.868 0.382 0.000 1.034 5 T HN 0.911 nan 8.240 nan 0.000 0.467 6 N N -0.103 118.810 118.700 0.355 0.000 2.647 6 N HA 0.623 5.362 4.740 -0.002 0.000 0.266 6 N C -1.735 173.967 175.510 0.320 0.000 1.373 6 N CA -1.059 52.166 53.050 0.292 0.000 0.807 6 N CB 2.053 40.677 38.487 0.229 0.000 1.513 6 N HN 0.717 nan 8.380 nan 0.000 0.505 7 C N 0.966 120.446 119.300 0.300 0.000 2.626 7 C HA 0.593 5.052 4.460 -0.002 0.000 0.310 7 C C -0.832 174.276 174.990 0.197 0.000 1.191 7 C CA -0.542 58.596 59.018 0.201 0.000 1.517 7 C CB 0.267 27.971 27.740 -0.059 0.000 2.102 7 C HN 0.718 nan 8.230 nan 0.000 0.479 8 I N 5.759 126.405 120.570 0.126 0.000 2.330 8 I HA 0.320 4.488 4.170 -0.002 0.000 0.286 8 I C -0.441 175.748 176.117 0.119 0.000 1.025 8 I CA -0.225 61.158 61.300 0.137 0.000 1.197 8 I CB 1.317 39.356 38.000 0.065 0.000 1.358 8 I HN 0.348 nan 8.210 nan 0.000 0.467 9 V N 7.815 127.802 119.914 0.121 0.000 2.318 9 V HA 0.271 4.390 4.120 -0.002 0.000 0.271 9 V C 0.106 176.366 176.094 0.277 0.000 1.030 9 V CA -0.595 61.782 62.300 0.128 0.000 0.844 9 V CB 1.417 33.261 31.823 0.035 0.000 1.015 9 V HN 0.350 nan 8.190 nan 0.000 0.460 10 V N 4.204 124.274 119.914 0.260 0.000 2.394 10 V HA 0.586 4.705 4.120 -0.002 0.000 0.282 10 V C -0.449 175.787 176.094 0.238 0.000 1.031 10 V CA -0.390 62.073 62.300 0.271 0.000 0.881 10 V CB 1.599 33.526 31.823 0.174 0.000 0.982 10 V HN 0.999 nan 8.190 nan 0.000 0.451 11 D N 1.946 122.477 120.400 0.218 0.000 2.966 11 D HA 0.367 5.006 4.640 -0.002 0.000 0.222 11 D C -0.060 176.221 176.300 -0.031 0.000 1.292 11 D CA -0.367 53.655 54.000 0.036 0.000 0.907 11 D CB 0.685 41.574 40.800 0.148 0.000 1.621 11 D HN 0.704 nan 8.370 nan 0.000 0.557 12 H N 3.127 122.175 119.070 -0.038 0.000 2.692 12 H HA -0.196 4.358 4.556 -0.002 0.000 0.316 12 H C 0.064 175.375 175.328 -0.028 0.000 1.176 12 H CA 1.315 57.328 56.048 -0.058 0.000 1.142 12 H CB -1.087 28.604 29.762 -0.118 0.000 1.475 12 H HN 0.857 nan 8.280 nan 0.000 0.423 13 D N -0.713 119.736 120.400 0.082 0.000 2.955 13 D HA -0.194 4.445 4.640 -0.002 0.000 0.226 13 D C 0.176 176.540 176.300 0.107 0.000 1.178 13 D CA 1.858 55.903 54.000 0.075 0.000 0.808 13 D CB -0.157 40.671 40.800 0.047 0.000 1.099 13 D HN 0.744 nan 8.370 nan 0.000 0.421 14 Q N -1.291 118.606 119.800 0.162 0.000 2.445 14 Q HA 0.764 5.103 4.340 -0.002 0.000 0.281 14 Q C -0.921 175.355 176.000 0.460 0.000 1.101 14 Q CA -1.096 54.870 55.803 0.272 0.000 0.833 14 Q CB 2.644 31.561 28.738 0.298 0.000 1.416 14 Q HN 0.003 nan 8.270 nan 0.000 0.451 15 V N 1.934 122.116 119.914 0.447 0.000 2.525 15 V HA 0.253 4.372 4.120 -0.002 0.000 0.299 15 V C -1.193 174.937 176.094 0.061 0.000 1.034 15 V CA -0.776 61.702 62.300 0.296 0.000 0.863 15 V CB 1.657 33.589 31.823 0.182 0.000 0.999 15 V HN 0.558 nan 8.190 nan 0.000 0.423 16 L N 6.880 127.891 121.223 -0.353 0.000 2.369 16 L HA 0.524 4.863 4.340 -0.002 0.000 0.279 16 L C -0.523 176.205 176.870 -0.237 0.000 1.108 16 L CA 0.844 55.218 54.840 -0.778 0.000 0.852 16 L CB -0.088 41.216 42.059 -1.258 0.000 1.169 16 L HN 0.535 nan 8.230 nan 0.000 0.452 17 L N 5.088 126.238 121.223 -0.121 0.000 2.283 17 L HA 0.621 4.960 4.340 -0.002 0.000 0.259 17 L C -0.962 175.995 176.870 0.145 0.000 1.027 17 L CA -0.967 53.934 54.840 0.101 0.000 0.828 17 L CB 2.114 44.302 42.059 0.215 0.000 1.380 17 L HN 0.506 nan 8.230 nan 0.000 0.425 18 L N 1.125 122.432 121.223 0.139 0.000 2.385 18 L HA 0.497 4.836 4.340 -0.002 0.000 0.273 18 L C -1.043 175.655 176.870 -0.287 0.000 0.990 18 L CA -0.229 54.567 54.840 -0.074 0.000 0.821 18 L CB 2.109 44.096 42.059 -0.119 0.000 1.279 18 L HN 0.636 nan 8.230 nan 0.000 0.412 19 Q N 4.051 123.431 119.800 -0.699 0.000 2.325 19 Q HA 0.346 4.684 4.340 -0.002 0.000 0.262 19 Q C -0.878 174.793 176.000 -0.548 0.000 0.968 19 Q CA -0.725 54.443 55.803 -1.057 0.000 0.877 19 Q CB 1.483 29.109 28.738 -1.854 0.000 1.253 19 Q HN 0.590 nan 8.270 nan 0.000 0.448 20 K N 4.019 124.182 120.400 -0.395 0.000 2.336 20 K HA 0.135 4.454 4.320 -0.002 0.000 0.262 20 K C -2.315 174.126 176.600 -0.266 0.000 0.992 20 K CA -1.017 55.106 56.287 -0.272 0.000 0.927 20 K CB 0.101 32.473 32.500 -0.214 0.000 0.956 20 K HN 0.457 nan 8.250 nan 0.000 0.495 21 P HA 0.056 nan 4.420 nan 0.000 0.270 21 P C -0.899 176.302 177.300 -0.166 0.000 1.223 21 P CA 0.084 63.078 63.100 -0.175 0.000 0.785 21 P CB 0.526 32.140 31.700 -0.143 0.000 0.923 22 R N 0.775 121.193 120.500 -0.136 0.000 3.654 22 R HA -0.190 4.148 4.340 -0.002 0.000 0.302 22 R C -0.387 175.844 176.300 -0.115 0.000 1.166 22 R CA 0.265 56.296 56.100 -0.114 0.000 0.810 22 R CB -1.828 28.402 30.300 -0.116 0.000 1.323 22 R HN 0.518 nan 8.270 nan 0.000 0.478 23 R N -2.948 117.477 120.500 -0.124 0.000 3.423 23 R HA -0.171 4.168 4.340 -0.002 0.000 0.271 23 R C 0.657 176.891 176.300 -0.110 0.000 1.093 23 R CA 0.916 56.957 56.100 -0.098 0.000 0.730 23 R CB -2.007 28.268 30.300 -0.042 0.000 1.190 23 R HN 0.522 nan 8.270 nan 0.000 0.437 24 G N -0.027 108.664 108.800 -0.181 0.000 2.510 24 G HA2 0.345 4.304 3.960 -0.002 0.000 0.280 24 G HA3 0.345 4.304 3.960 -0.002 0.000 0.280 24 G C -0.079 174.769 174.900 -0.088 0.000 1.386 24 G CA -0.626 44.352 45.100 -0.204 0.000 1.047 24 G HN 0.193 nan 8.290 nan 0.000 0.527 25 W N -0.958 120.235 121.300 -0.180 0.000 2.126 25 W HA 0.404 5.063 4.660 -0.002 0.000 0.346 25 W C -0.544 175.853 176.519 -0.204 0.000 1.279 25 W CA -1.359 55.914 57.345 -0.120 0.000 1.259 25 W CB 0.153 29.553 29.460 -0.099 0.000 1.133 25 W HN 0.293 nan 8.180 nan 0.000 0.592 26 W N 2.146 123.501 121.300 0.093 0.000 2.365 26 W HA 0.454 5.113 4.660 -0.001 0.000 0.316 26 W C 0.017 176.524 176.519 -0.020 0.000 1.164 26 W CA -0.516 56.819 57.345 -0.018 0.000 1.204 26 W CB 0.834 30.231 29.460 -0.104 0.000 1.213 26 W HN 0.082 nan 8.180 nan 0.000 0.539 27 V N 0.503 120.533 119.914 0.193 0.000 3.040 27 V HA 0.910 5.029 4.120 -0.002 0.000 0.312 27 V C -0.075 176.155 176.094 0.228 0.000 1.115 27 V CA -1.826 60.585 62.300 0.185 0.000 0.998 27 V CB 1.001 32.883 31.823 0.098 0.000 1.042 27 V HN 0.677 nan 8.190 nan 0.000 0.433 28 A N 3.222 126.231 122.820 0.314 0.000 2.425 28 A HA 0.748 5.067 4.320 -0.002 0.000 0.249 28 A C -2.268 175.408 177.584 0.153 0.000 1.084 28 A CA -1.127 51.079 52.037 0.282 0.000 0.781 28 A CB -0.530 18.642 19.000 0.288 0.000 1.019 28 A HN 0.841 nan 8.150 nan 0.000 0.490 29 P HA 0.531 nan 4.420 nan 0.000 0.272 29 P C 0.630 177.977 177.300 0.078 0.000 1.240 29 P CA 0.620 63.683 63.100 -0.063 0.000 0.791 29 P CB 1.056 32.501 31.700 -0.425 0.000 0.978 30 G N -1.252 107.566 108.800 0.030 0.000 2.404 30 G HA2 0.538 4.497 3.960 -0.002 0.000 0.253 30 G HA3 0.538 4.497 3.960 -0.002 0.000 0.253 30 G C -0.953 173.987 174.900 0.068 0.000 1.253 30 G CA 0.135 45.307 45.100 0.120 0.000 0.917 30 G HN 0.828 nan 8.290 nan 0.000 0.480 31 G N -1.268 107.592 108.800 0.100 0.000 2.321 31 G HA2 0.537 4.496 3.960 -0.002 0.000 0.296 31 G HA3 0.537 4.496 3.960 -0.002 0.000 0.296 31 G C -1.490 173.473 174.900 0.104 0.000 1.287 31 G CA -0.563 44.581 45.100 0.073 0.000 0.846 31 G HN 0.633 nan 8.290 nan 0.000 0.508 32 K N 0.475 120.923 120.400 0.080 0.000 2.270 32 K HA 0.411 4.730 4.320 -0.002 0.000 0.276 32 K C 0.681 177.341 176.600 0.099 0.000 1.023 32 K CA -0.211 56.136 56.287 0.099 0.000 0.955 32 K CB 1.039 33.580 32.500 0.067 0.000 0.975 32 K HN 0.394 nan 8.250 nan 0.000 0.471 33 M N 2.408 122.082 119.600 0.123 0.000 2.251 33 M HA -0.027 4.452 4.480 -0.002 0.000 0.343 33 M C 0.144 176.487 176.300 0.071 0.000 1.245 33 M CA 0.997 56.353 55.300 0.094 0.000 1.061 33 M CB 0.180 32.844 32.600 0.107 0.000 1.723 33 M HN 0.468 nan 8.290 nan 0.000 0.449 34 E N 1.309 121.540 120.200 0.053 0.000 2.214 34 E HA 0.503 4.852 4.350 -0.002 0.000 0.274 34 E C -0.423 176.200 176.600 0.037 0.000 0.977 34 E CA -0.770 55.656 56.400 0.043 0.000 0.827 34 E CB 1.518 31.240 29.700 0.036 0.000 1.130 34 E HN 0.761 nan 8.360 nan 0.000 0.394 35 A N 1.677 124.518 122.820 0.036 0.000 2.587 35 A HA 0.303 4.621 4.320 -0.002 0.000 0.235 35 A C 1.317 178.915 177.584 0.023 0.000 1.044 35 A CA 1.042 53.097 52.037 0.031 0.000 0.754 35 A CB -0.637 18.380 19.000 0.029 0.000 0.968 35 A HN 0.894 nan 8.150 nan 0.000 0.509 36 G N 1.442 110.254 108.800 0.020 0.000 2.253 36 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.251 36 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.251 36 G C 0.176 175.081 174.900 0.008 0.000 0.998 36 G CA 0.583 45.691 45.100 0.013 0.000 0.621 36 G HN 0.911 nan 8.290 nan 0.000 0.524 37 E N 1.205 121.411 120.200 0.010 0.000 2.373 37 E HA 0.487 4.835 4.350 -0.002 0.000 0.263 37 E C 0.884 177.479 176.600 -0.008 0.000 1.073 37 E CA 0.278 56.679 56.400 0.002 0.000 0.894 37 E CB 0.976 30.680 29.700 0.008 0.000 1.008 37 E HN 0.507 nan 8.360 nan 0.000 0.420 38 S N 1.331 117.021 115.700 -0.016 0.000 2.652 38 S HA 0.121 4.590 4.470 -0.002 0.000 0.270 38 S C 1.337 175.914 174.600 -0.038 0.000 1.243 38 S CA -0.638 57.545 58.200 -0.028 0.000 0.999 38 S CB 0.489 63.678 63.200 -0.018 0.000 0.973 38 S HN 0.634 nan 8.310 nan 0.000 0.544 39 I N -0.667 119.862 120.570 -0.068 0.000 2.454 39 I HA -0.039 4.130 4.170 -0.002 0.000 0.254 39 I C 2.036 178.172 176.117 0.032 0.000 1.156 39 I CA 1.132 62.410 61.300 -0.037 0.000 1.433 39 I CB -0.490 37.416 38.000 -0.157 0.000 1.082 39 I HN 0.542 nan 8.210 nan 0.000 0.432 40 L N 1.492 122.734 121.223 0.033 0.000 2.044 40 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 40 L C 2.481 179.269 176.870 -0.137 0.000 1.075 40 L CA 1.802 56.599 54.840 -0.071 0.000 0.747 40 L CB -0.739 41.335 42.059 0.024 0.000 0.903 40 L HN 0.229 nan 8.230 nan 0.000 0.435 41 E N -1.007 119.153 120.200 -0.067 0.000 2.070 41 E HA -0.239 4.109 4.350 -0.002 0.000 0.197 41 E C 1.924 178.493 176.600 -0.050 0.000 1.004 41 E CA 2.166 58.534 56.400 -0.054 0.000 0.805 41 E CB -0.346 29.337 29.700 -0.029 0.000 0.744 41 E HN 0.540 nan 8.360 nan 0.000 0.451 42 T N 0.713 115.243 114.554 -0.039 0.000 2.607 42 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 42 T C 2.000 176.690 174.700 -0.017 0.000 1.049 42 T CA 1.377 63.474 62.100 -0.005 0.000 1.162 42 T CB -0.604 68.279 68.868 0.026 0.000 0.863 42 T HN 0.032 nan 8.240 nan 0.000 0.424 43 V N 1.465 121.307 119.914 -0.120 0.000 2.324 43 V HA -0.250 3.869 4.120 -0.002 0.000 0.250 43 V C 2.360 178.409 176.094 -0.075 0.000 1.060 43 V CA 1.927 64.126 62.300 -0.169 0.000 1.042 43 V CB -0.439 31.013 31.823 -0.619 0.000 0.650 43 V HN 0.502 nan 8.190 nan 0.000 0.450 44 K N -0.644 119.689 120.400 -0.112 0.000 2.057 44 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 44 K C 2.405 179.079 176.600 0.124 0.000 1.050 44 K CA 1.667 57.948 56.287 -0.009 0.000 0.935 44 K CB -0.300 32.165 32.500 -0.058 0.000 0.715 44 K HN 0.398 nan 8.250 nan 0.000 0.439 45 R N 1.260 121.815 120.500 0.093 0.000 2.062 45 R HA -0.124 4.215 4.340 -0.002 0.000 0.231 45 R C 1.978 178.424 176.300 0.244 0.000 1.136 45 R CA 1.372 57.573 56.100 0.168 0.000 0.948 45 R CB 0.063 30.421 30.300 0.097 0.000 0.845 45 R HN 0.087 nan 8.270 nan 0.000 0.430 46 E N -0.091 120.205 120.200 0.159 0.000 2.077 46 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 46 E C 1.762 178.437 176.600 0.124 0.000 0.989 46 E CA 1.187 57.661 56.400 0.124 0.000 0.800 46 E CB -0.485 29.273 29.700 0.096 0.000 0.746 46 E HN 0.426 nan 8.360 nan 0.000 0.452 47 Y N -0.230 120.109 120.300 0.066 0.000 2.128 47 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 47 Y C 2.338 178.282 175.900 0.074 0.000 1.154 47 Y CA 2.184 60.315 58.100 0.050 0.000 1.149 47 Y CB -0.434 38.050 38.460 0.041 0.000 0.976 47 Y HN 0.155 nan 8.280 nan 0.000 0.505 48 W N 1.541 122.932 121.300 0.152 0.000 2.381 48 W HA -0.125 4.533 4.660 -0.003 0.000 0.301 48 W C 2.035 178.554 176.519 0.001 0.000 1.205 48 W CA 2.050 59.448 57.345 0.089 0.000 1.285 48 W CB -0.329 29.187 29.460 0.094 0.000 1.133 48 W HN 0.104 nan 8.180 nan 0.000 0.521 49 E N -0.156 120.015 120.200 -0.049 0.000 2.130 49 E HA -0.309 4.040 4.350 -0.002 0.000 0.196 49 E C 1.800 178.173 176.600 -0.378 0.000 0.998 49 E CA 1.760 57.975 56.400 -0.309 0.000 0.806 49 E CB -0.301 29.383 29.700 -0.028 0.000 0.738 49 E HN 0.516 nan 8.360 nan 0.000 0.459 50 E N -0.341 119.678 120.200 -0.302 0.000 2.364 50 E HA -0.055 4.293 4.350 -0.002 0.000 0.196 50 E C 1.666 178.051 176.600 -0.359 0.000 0.990 50 E CA 1.165 57.386 56.400 -0.299 0.000 0.886 50 E CB 0.462 30.006 29.700 -0.260 0.000 0.866 50 E HN 0.246 nan 8.360 nan 0.000 0.493 51 T N -4.958 109.343 114.554 -0.422 0.000 2.958 51 T HA 0.312 4.660 4.350 -0.002 0.000 0.256 51 T C 1.455 175.996 174.700 -0.266 0.000 0.983 51 T CA 0.621 62.503 62.100 -0.364 0.000 0.924 51 T CB 0.966 69.542 68.868 -0.486 0.000 1.136 51 T HN 0.196 nan 8.240 nan 0.000 0.506 52 G N 1.546 110.101 108.800 -0.409 0.000 2.199 52 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.254 52 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.254 52 G C -0.027 174.914 174.900 0.069 0.000 0.982 52 G CA 0.186 45.068 45.100 -0.364 0.000 0.632 52 G HN 0.663 nan 8.290 nan 0.000 0.529 53 I N 1.819 122.504 120.570 0.192 0.000 2.353 53 I HA 0.397 4.566 4.170 -0.002 0.000 0.293 53 I C 0.382 176.839 176.117 0.567 0.000 0.992 53 I CA -0.422 61.126 61.300 0.413 0.000 1.268 53 I CB 1.747 39.976 38.000 0.382 0.000 1.387 53 I HN -0.011 nan 8.210 nan 0.000 0.478 54 T N 6.259 121.085 114.554 0.453 0.000 2.771 54 T HA 0.335 4.684 4.350 -0.002 0.000 0.291 54 T C -0.183 174.642 174.700 0.208 0.000 0.954 54 T CA -0.501 61.773 62.100 0.291 0.000 1.045 54 T CB 0.898 69.855 68.868 0.148 0.000 0.917 54 T HN 0.391 nan 8.240 nan 0.000 0.484 55 V N 1.100 121.070 119.914 0.094 0.000 2.509 55 V HA 0.820 4.939 4.120 -0.002 0.000 0.284 55 V C 0.904 177.004 176.094 0.010 0.000 1.047 55 V CA -0.547 61.757 62.300 0.007 0.000 0.952 55 V CB 0.633 32.326 31.823 -0.217 0.000 0.988 55 V HN 0.854 nan 8.190 nan 0.000 0.469 56 K N 3.014 123.435 120.400 0.035 0.000 2.029 56 K HA 0.188 4.507 4.320 -0.002 0.000 0.205 56 K C 0.977 177.581 176.600 0.007 0.000 1.042 56 K CA 1.493 57.793 56.287 0.022 0.000 0.949 56 K CB -0.425 32.092 32.500 0.028 0.000 0.740 56 K HN 0.794 nan 8.250 nan 0.000 0.442 57 N N 0.853 119.562 118.700 0.015 0.000 2.752 57 N HA 0.223 4.962 4.740 -0.002 0.000 0.260 57 N C -3.064 172.473 175.510 0.045 0.000 1.562 57 N CA -1.175 51.888 53.050 0.022 0.000 0.788 57 N CB 1.760 40.263 38.487 0.026 0.000 1.192 57 N HN 0.298 nan 8.380 nan 0.000 0.503 58 P HA 0.157 nan 4.420 nan 0.000 0.271 58 P C -0.510 176.952 177.300 0.270 0.000 1.218 58 P CA 0.269 63.430 63.100 0.102 0.000 0.780 58 P CB 1.577 33.236 31.700 -0.067 0.000 0.901 59 E N 0.942 121.337 120.200 0.324 0.000 2.248 59 E HA 0.320 4.669 4.350 -0.002 0.000 0.267 59 E C -0.735 175.895 176.600 0.049 0.000 0.877 59 E CA -1.213 55.316 56.400 0.214 0.000 0.759 59 E CB 1.905 31.657 29.700 0.087 0.000 1.182 59 E HN 0.280 nan 8.360 nan 0.000 0.418 60 L N 3.099 124.151 121.223 -0.285 0.000 2.453 60 L HA 0.053 4.392 4.340 -0.002 0.000 0.272 60 L C 0.393 177.064 176.870 -0.332 0.000 1.182 60 L CA 0.819 55.231 54.840 -0.713 0.000 0.858 60 L CB 0.289 41.921 42.059 -0.711 0.000 1.120 60 L HN 0.497 nan 8.230 nan 0.000 0.474 61 K N 3.413 123.633 120.400 -0.299 0.000 2.493 61 K HA 0.396 4.715 4.320 -0.002 0.000 0.201 61 K C 0.305 176.745 176.600 -0.267 0.000 1.355 61 K CA 0.604 56.784 56.287 -0.178 0.000 0.953 61 K CB 0.683 33.165 32.500 -0.030 0.000 1.316 61 K HN 0.661 nan 8.250 nan 0.000 0.522 62 G N 1.692 110.312 108.800 -0.300 0.000 2.590 62 G HA2 0.605 4.564 3.960 -0.002 0.000 0.310 62 G HA3 0.605 4.564 3.960 -0.002 0.000 0.310 62 G C -1.145 173.213 174.900 -0.904 0.000 1.347 62 G CA -0.412 44.313 45.100 -0.624 0.000 0.963 62 G HN -0.073 nan 8.290 nan 0.000 0.494 63 I N 1.569 121.406 120.570 -1.222 0.000 2.410 63 I HA 0.538 4.706 4.170 -0.002 0.000 0.286 63 I C -1.096 174.410 176.117 -1.018 0.000 1.009 63 I CA -0.684 60.089 61.300 -0.879 0.000 1.111 63 I CB 1.424 39.211 38.000 -0.355 0.000 1.262 63 I HN 0.257 nan 8.210 nan 0.000 0.443 64 F N 2.754 122.586 119.950 -0.197 0.000 2.547 64 F HA 0.569 5.094 4.527 -0.002 0.000 0.316 64 F C 0.269 175.978 175.800 -0.152 0.000 1.121 64 F CA -0.917 57.035 58.000 -0.081 0.000 0.911 64 F CB 1.917 40.981 39.000 0.107 0.000 1.179 64 F HN 0.222 nan 8.300 nan 0.000 0.443 65 S N 4.387 120.115 115.700 0.046 0.000 2.465 65 S HA 0.534 5.003 4.470 -0.002 0.000 0.279 65 S C -0.241 174.288 174.600 -0.118 0.000 1.201 65 S CA -0.683 57.475 58.200 -0.071 0.000 1.053 65 S CB 0.463 63.624 63.200 -0.066 0.000 0.953 65 S HN 0.365 nan 8.310 nan 0.000 0.488 66 M N 3.725 123.083 119.600 -0.404 0.000 2.101 66 M HA 0.416 4.895 4.480 -0.002 0.000 0.340 66 M C -0.846 175.020 176.300 -0.723 0.000 1.057 66 M CA -0.523 54.383 55.300 -0.656 0.000 0.984 66 M CB 0.817 32.569 32.600 -1.413 0.000 1.560 66 M HN 0.238 nan 8.290 nan 0.000 0.435 67 V N 4.987 124.661 119.914 -0.400 0.000 2.495 67 V HA 0.536 4.654 4.120 -0.002 0.000 0.298 67 V C 0.140 176.187 176.094 -0.079 0.000 1.031 67 V CA -0.684 61.437 62.300 -0.298 0.000 0.871 67 V CB 2.504 34.001 31.823 -0.545 0.000 0.988 67 V HN 0.704 nan 8.190 nan 0.000 0.432 68 I N 4.619 125.223 120.570 0.057 0.000 2.331 68 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 68 I C -0.915 175.309 176.117 0.178 0.000 0.998 68 I CA -0.170 61.212 61.300 0.136 0.000 1.267 68 I CB 1.160 39.244 38.000 0.139 0.000 1.386 68 I HN 0.482 nan 8.210 nan 0.000 0.476 69 F N 5.770 125.743 119.950 0.038 0.000 2.467 69 F HA 0.489 5.015 4.527 -0.002 0.000 0.336 69 F C -0.571 175.263 175.800 0.056 0.000 1.123 69 F CA -0.335 57.702 58.000 0.061 0.000 0.964 69 F CB 1.218 40.297 39.000 0.132 0.000 1.136 69 F HN 0.359 nan 8.300 nan 0.000 0.447 70 D N 3.548 123.795 120.400 -0.255 0.000 2.927 70 D HA 0.376 5.015 4.640 -0.002 0.000 0.219 70 D C -0.475 175.699 176.300 -0.209 0.000 1.248 70 D CA 0.824 54.748 54.000 -0.126 0.000 0.861 70 D CB 1.714 42.483 40.800 -0.051 0.000 1.677 70 D HN 0.816 nan 8.370 nan 0.000 0.511 71 E N 1.257 121.396 120.200 -0.101 0.000 2.210 71 E HA 0.022 4.370 4.350 -0.002 0.000 0.201 71 E C 1.228 177.735 176.600 -0.155 0.000 1.339 71 E CA 1.751 58.099 56.400 -0.087 0.000 0.699 71 E CB -2.531 27.127 29.700 -0.069 0.000 1.126 71 E HN 1.926 nan 8.360 nan 0.000 0.355 72 G N -1.367 107.331 108.800 -0.170 0.000 2.196 72 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.268 72 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.268 72 G C 0.433 175.038 174.900 -0.491 0.000 0.975 72 G CA 1.538 46.544 45.100 -0.157 0.000 0.648 72 G HN 1.955 nan 8.290 nan 0.000 0.538 73 K N -0.531 119.418 120.400 -0.751 0.000 2.395 73 K HA 0.787 5.105 4.320 -0.002 0.000 0.247 73 K C 0.031 176.161 176.600 -0.783 0.000 0.973 73 K CA -1.416 54.470 56.287 -0.670 0.000 0.828 73 K CB 1.369 33.722 32.500 -0.244 0.000 1.272 73 K HN 0.087 nan 8.250 nan 0.000 0.439 74 I N 2.497 122.883 120.570 -0.307 0.000 2.662 74 I HA -0.070 4.099 4.170 -0.002 0.000 0.285 74 I C 0.952 177.027 176.117 -0.070 0.000 1.161 74 I CA -0.055 61.212 61.300 -0.054 0.000 1.415 74 I CB 0.603 38.657 38.000 0.089 0.000 1.385 74 I HN 0.667 nan 8.210 nan 0.000 0.552 75 V N 1.744 121.634 119.914 -0.041 0.000 3.604 75 V HA 0.340 4.459 4.120 -0.002 0.000 0.277 75 V C 0.411 176.533 176.094 0.047 0.000 1.399 75 V CA 0.230 62.521 62.300 -0.015 0.000 1.034 75 V CB 0.677 32.479 31.823 -0.035 0.000 0.824 75 V HN 0.665 nan 8.190 nan 0.000 0.439 76 S N 0.098 115.852 115.700 0.090 0.000 2.565 76 S HA 0.678 5.146 4.470 -0.002 0.000 0.269 76 S C -1.605 173.111 174.600 0.194 0.000 1.153 76 S CA 0.013 58.315 58.200 0.170 0.000 0.835 76 S CB 2.051 65.393 63.200 0.237 0.000 1.122 76 S HN 0.876 nan 8.310 nan 0.000 0.462 77 E N 1.788 122.153 120.200 0.275 0.000 2.397 77 E HA 0.554 4.903 4.350 -0.002 0.000 0.293 77 E C -1.534 175.268 176.600 0.336 0.000 0.930 77 E CA -0.756 55.741 56.400 0.161 0.000 0.793 77 E CB 0.671 30.395 29.700 0.040 0.000 1.259 77 E HN 0.678 nan 8.360 nan 0.000 0.406 78 W N 3.281 124.632 121.300 0.086 0.000 3.060 78 W HA 0.749 5.408 4.660 -0.001 0.000 0.346 78 W C -1.235 175.330 176.519 0.076 0.000 1.194 78 W CA -1.270 56.128 57.345 0.088 0.000 1.105 78 W CB 1.051 30.573 29.460 0.102 0.000 1.487 78 W HN 0.353 nan 8.180 nan 0.000 0.592 79 M N 2.307 122.040 119.600 0.223 0.000 2.456 79 M HA 0.507 4.986 4.480 -0.002 0.000 0.324 79 M C -1.552 174.761 176.300 0.021 0.000 1.124 79 M CA -1.095 54.190 55.300 -0.026 0.000 0.959 79 M CB 2.025 34.581 32.600 -0.073 0.000 1.692 79 M HN 0.492 nan 8.290 nan 0.000 0.444 80 L N 3.480 124.621 121.223 -0.136 0.000 2.356 80 L HA 0.646 4.985 4.340 -0.002 0.000 0.277 80 L C -1.940 174.788 176.870 -0.238 0.000 0.996 80 L CA 0.004 54.869 54.840 0.042 0.000 0.822 80 L CB 1.227 43.457 42.059 0.286 0.000 1.256 80 L HN 0.475 nan 8.230 nan 0.000 0.413 81 F N 2.913 122.996 119.950 0.221 0.000 2.402 81 F HA 0.529 5.054 4.527 -0.002 0.000 0.355 81 F C 0.447 176.351 175.800 0.173 0.000 1.123 81 F CA -0.552 57.505 58.000 0.094 0.000 1.021 81 F CB 1.858 40.914 39.000 0.094 0.000 1.160 81 F HN 0.341 nan 8.300 nan 0.000 0.451 82 T N 4.463 119.138 114.554 0.202 0.000 2.749 82 T HA 0.491 4.840 4.350 -0.002 0.000 0.287 82 T C -0.371 174.368 174.700 0.066 0.000 0.970 82 T CA -0.308 61.924 62.100 0.220 0.000 0.980 82 T CB 0.307 69.312 68.868 0.228 0.000 0.924 82 T HN 0.210 nan 8.240 nan 0.000 0.456 83 F N 1.819 121.818 119.950 0.083 0.000 2.411 83 F HA 0.623 5.149 4.527 -0.002 0.000 0.324 83 F C 0.714 176.526 175.800 0.020 0.000 1.086 83 F CA -1.041 56.984 58.000 0.043 0.000 1.028 83 F CB 1.301 40.317 39.000 0.027 0.000 1.284 83 F HN 0.222 nan 8.300 nan 0.000 0.501 84 K N 0.884 121.411 120.400 0.211 0.000 2.427 84 K HA 0.831 5.150 4.320 -0.002 0.000 0.252 84 K C -1.839 174.830 176.600 0.115 0.000 0.931 84 K CA -0.638 55.726 56.287 0.129 0.000 0.793 84 K CB 1.901 34.456 32.500 0.092 0.000 1.211 84 K HN 0.743 nan 8.250 nan 0.000 0.426 85 A N 1.485 124.354 122.820 0.081 0.000 2.515 85 A HA 0.483 4.802 4.320 -0.002 0.000 0.298 85 A C 0.100 177.745 177.584 0.101 0.000 1.059 85 A CA -0.493 51.585 52.037 0.068 0.000 0.698 85 A CB 1.580 20.587 19.000 0.012 0.000 1.289 85 A HN 0.839 nan 8.150 nan 0.000 0.404 86 T N -1.948 112.666 114.554 0.100 0.000 2.999 86 T HA 0.243 4.592 4.350 -0.002 0.000 0.247 86 T C 0.250 175.029 174.700 0.131 0.000 1.012 86 T CA 0.208 62.375 62.100 0.111 0.000 1.048 86 T CB -0.023 68.879 68.868 0.058 0.000 1.020 86 T HN 0.527 nan 8.240 nan 0.000 0.478 87 E N 2.295 122.553 120.200 0.098 0.000 2.248 87 E HA 0.558 4.906 4.350 -0.002 0.000 0.272 87 E C -0.713 175.982 176.600 0.159 0.000 1.008 87 E CA -0.398 56.038 56.400 0.061 0.000 0.856 87 E CB 1.584 31.285 29.700 0.002 0.000 1.120 87 E HN 0.850 nan 8.360 nan 0.000 0.397 88 H N -1.709 117.401 119.070 0.066 0.000 3.037 88 H HA 0.472 5.026 4.556 -0.002 0.000 0.336 88 H C -1.187 174.208 175.328 0.112 0.000 1.323 88 H CA -1.042 55.067 56.048 0.102 0.000 1.159 88 H CB 1.315 31.182 29.762 0.175 0.000 1.882 88 H HN 0.450 nan 8.280 nan 0.000 0.535 89 E N 1.904 122.241 120.200 0.228 0.000 2.317 89 E HA 0.595 4.944 4.350 -0.002 0.000 0.270 89 E C -0.514 176.250 176.600 0.274 0.000 0.885 89 E CA -0.751 55.751 56.400 0.170 0.000 0.760 89 E CB 2.486 32.240 29.700 0.089 0.000 1.227 89 E HN 1.460 nan 8.360 nan 0.000 0.434 90 G N 1.835 110.779 108.800 0.240 0.000 2.515 90 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.686 90 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.686 90 G C -1.265 173.786 174.900 0.253 0.000 1.274 90 G CA -0.872 44.375 45.100 0.245 0.000 0.874 90 G HN 0.467 nan 8.290 nan 0.000 0.631 91 E N 0.949 121.266 120.200 0.196 0.000 2.229 91 E HA 0.300 4.649 4.350 -0.002 0.000 0.283 91 E C 1.073 177.767 176.600 0.156 0.000 1.030 91 E CA -0.675 55.830 56.400 0.175 0.000 0.836 91 E CB 1.368 31.141 29.700 0.122 0.000 1.068 91 E HN 0.634 nan 8.360 nan 0.000 0.401 92 M N 3.858 123.573 119.600 0.192 0.000 2.286 92 M HA -0.070 4.409 4.480 -0.002 0.000 0.365 92 M C -0.410 175.917 176.300 0.046 0.000 1.443 92 M CA 0.264 55.638 55.300 0.123 0.000 0.951 92 M CB 0.169 32.890 32.600 0.202 0.000 1.961 92 M HN 0.376 nan 8.290 nan 0.000 0.468 93 L N 6.015 127.220 121.223 -0.031 0.000 2.410 93 L HA 0.027 4.366 4.340 -0.002 0.000 0.273 93 L C 1.359 178.203 176.870 -0.043 0.000 1.152 93 L CA -0.021 54.785 54.840 -0.056 0.000 0.855 93 L CB 0.465 42.452 42.059 -0.121 0.000 1.129 93 L HN 0.829 nan 8.230 nan 0.000 0.463 94 K N 2.680 123.064 120.400 -0.025 0.000 1.971 94 K HA -0.215 4.103 4.320 -0.002 0.000 0.221 94 K C 0.730 177.299 176.600 -0.052 0.000 1.050 94 K CA 1.497 57.771 56.287 -0.022 0.000 0.967 94 K CB 0.090 32.582 32.500 -0.014 0.000 0.733 94 K HN 0.580 nan 8.250 nan 0.000 0.445 95 Q N 0.668 120.428 119.800 -0.066 0.000 2.245 95 Q HA 0.223 4.562 4.340 -0.002 0.000 0.256 95 Q C -1.308 174.625 176.000 -0.111 0.000 0.942 95 Q CA -0.495 55.256 55.803 -0.086 0.000 0.896 95 Q CB 1.966 30.659 28.738 -0.075 0.000 1.272 95 Q HN 0.323 nan 8.270 nan 0.000 0.442 96 S N 3.092 118.715 115.700 -0.128 0.000 2.621 96 S HA 0.621 5.090 4.470 -0.002 0.000 0.302 96 S C -1.963 172.561 174.600 -0.127 0.000 1.093 96 S CA -1.670 56.443 58.200 -0.144 0.000 1.017 96 S CB 0.924 64.022 63.200 -0.169 0.000 1.077 96 S HN 0.659 nan 8.310 nan 0.000 0.517 97 P HA 0.014 nan 4.420 nan 0.000 0.230 97 P C 0.533 177.765 177.300 -0.112 0.000 1.158 97 P CA 0.771 63.808 63.100 -0.106 0.000 0.769 97 P CB 0.013 31.656 31.700 -0.094 0.000 0.807 98 E N -0.552 119.573 120.200 -0.126 0.000 2.474 98 E HA 0.326 4.675 4.350 -0.002 0.000 0.194 98 E C 1.194 177.701 176.600 -0.155 0.000 1.041 98 E CA 0.380 56.700 56.400 -0.132 0.000 0.874 98 E CB 0.286 29.910 29.700 -0.127 0.000 0.914 98 E HN 0.181 nan 8.360 nan 0.000 0.498 99 G N -0.052 108.651 108.800 -0.161 0.000 2.359 99 G HA2 0.314 4.273 3.960 -0.002 0.000 0.293 99 G HA3 0.314 4.273 3.960 -0.002 0.000 0.293 99 G C -1.356 173.433 174.900 -0.185 0.000 1.300 99 G CA -0.409 44.577 45.100 -0.192 0.000 0.888 99 G HN 0.267 nan 8.290 nan 0.000 0.541 100 K N -0.372 119.902 120.400 -0.211 0.000 2.205 100 K HA 0.810 5.129 4.320 -0.002 0.000 0.279 100 K C 0.083 176.593 176.600 -0.150 0.000 1.027 100 K CA -0.418 55.774 56.287 -0.159 0.000 0.932 100 K CB 0.845 33.263 32.500 -0.137 0.000 1.032 100 K HN 0.787 nan 8.250 nan 0.000 0.466 101 L N 1.938 123.105 121.223 -0.094 0.000 2.307 101 L HA 0.488 4.827 4.340 -0.002 0.000 0.282 101 L C 0.360 177.233 176.870 0.006 0.000 1.051 101 L CA -0.470 54.322 54.840 -0.079 0.000 0.804 101 L CB 1.526 43.502 42.059 -0.139 0.000 1.197 101 L HN 0.828 nan 8.230 nan 0.000 0.431 102 E N 1.926 122.162 120.200 0.060 0.000 2.304 102 E HA 0.204 4.553 4.350 -0.002 0.000 0.277 102 E C -1.759 174.850 176.600 0.015 0.000 0.898 102 E CA -0.727 55.748 56.400 0.126 0.000 0.764 102 E CB 1.665 31.548 29.700 0.305 0.000 1.216 102 E HN 0.371 nan 8.360 nan 0.000 0.419 103 W N 3.759 125.104 121.300 0.074 0.000 2.308 103 W HA 0.127 4.785 4.660 -0.002 0.000 0.324 103 W C 0.499 177.013 176.519 -0.008 0.000 1.387 103 W CA -0.103 57.268 57.345 0.044 0.000 1.250 103 W CB 0.511 30.002 29.460 0.052 0.000 1.257 103 W HN -0.022 nan 8.180 nan 0.000 0.554 104 K N 3.325 123.823 120.400 0.163 0.000 2.208 104 K HA 0.374 4.693 4.320 -0.002 0.000 0.247 104 K C -0.325 176.309 176.600 0.056 0.000 0.953 104 K CA -1.295 54.987 56.287 -0.008 0.000 0.837 104 K CB 1.477 33.838 32.500 -0.231 0.000 1.131 104 K HN 0.336 nan 8.250 nan 0.000 0.431 105 K N 1.871 122.270 120.400 -0.001 0.000 2.339 105 K HA 0.040 4.359 4.320 -0.002 0.000 0.286 105 K C 1.074 177.674 176.600 -0.000 0.000 1.050 105 K CA 0.010 56.307 56.287 0.016 0.000 0.956 105 K CB 0.878 33.373 32.500 -0.007 0.000 0.990 105 K HN 0.465 nan 8.250 nan 0.000 0.475 106 K N 2.321 122.746 120.400 0.041 0.000 2.052 106 K HA -0.239 4.080 4.320 -0.002 0.000 0.215 106 K C 0.676 177.290 176.600 0.024 0.000 1.053 106 K CA 2.135 58.452 56.287 0.051 0.000 0.934 106 K CB 0.124 32.663 32.500 0.066 0.000 0.717 106 K HN 0.532 nan 8.250 nan 0.000 0.450 107 D N 0.069 120.476 120.400 0.012 0.000 2.363 107 D HA -0.058 4.580 4.640 -0.002 0.000 0.226 107 D C 0.751 177.029 176.300 -0.035 0.000 1.020 107 D CA 0.662 54.668 54.000 0.009 0.000 0.892 107 D CB 0.241 41.048 40.800 0.012 0.000 0.900 107 D HN 0.464 nan 8.370 nan 0.000 0.531 108 E N -0.162 119.996 120.200 -0.070 0.000 2.452 108 E HA 0.016 4.365 4.350 -0.002 0.000 0.197 108 E C 1.911 178.395 176.600 -0.194 0.000 1.022 108 E CA -0.070 56.257 56.400 -0.122 0.000 0.890 108 E CB 0.713 30.334 29.700 -0.132 0.000 0.918 108 E HN 0.042 nan 8.360 nan 0.000 0.496 109 V N 1.456 121.252 119.914 -0.196 0.000 2.407 109 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 109 V C 2.067 177.956 176.094 -0.340 0.000 1.055 109 V CA 1.396 63.504 62.300 -0.320 0.000 1.049 109 V CB -0.341 31.298 31.823 -0.307 0.000 0.662 109 V HN 0.338 nan 8.190 nan 0.000 0.455 110 L N -0.280 120.802 121.223 -0.234 0.000 2.551 110 L HA 0.002 4.341 4.340 -0.002 0.000 0.228 110 L C 1.999 178.737 176.870 -0.219 0.000 1.153 110 L CA 0.628 55.329 54.840 -0.231 0.000 0.851 110 L CB -0.348 41.600 42.059 -0.185 0.000 0.959 110 L HN 0.303 nan 8.230 nan 0.000 0.451 111 E N 0.039 120.116 120.200 -0.205 0.000 2.481 111 E HA 0.233 4.582 4.350 -0.002 0.000 0.198 111 E C 0.476 176.969 176.600 -0.178 0.000 1.027 111 E CA 0.056 56.355 56.400 -0.169 0.000 0.900 111 E CB 0.288 29.910 29.700 -0.130 0.000 0.993 111 E HN 0.373 nan 8.360 nan 0.000 0.482 112 L N 2.733 123.804 121.223 -0.255 0.000 2.418 112 L HA 0.220 4.558 4.340 -0.002 0.000 0.265 112 L C -1.944 174.863 176.870 -0.106 0.000 1.143 112 L CA -1.903 52.786 54.840 -0.251 0.000 0.809 112 L CB 0.140 41.867 42.059 -0.554 0.000 1.124 112 L HN -0.191 nan 8.230 nan 0.000 0.456 113 P HA 0.094 nan 4.420 nan 0.000 0.265 113 P C -0.955 176.301 177.300 -0.074 0.000 1.222 113 P CA 0.161 63.310 63.100 0.081 0.000 0.767 113 P CB 0.522 32.408 31.700 0.310 0.000 0.801 114 M N 1.048 120.345 119.600 -0.505 0.000 2.578 114 M HA 0.736 5.214 4.480 -0.002 0.000 0.276 114 M C -0.999 174.564 176.300 -1.228 0.000 1.245 114 M CA -1.339 53.505 55.300 -0.760 0.000 0.871 114 M CB 1.990 34.398 32.600 -0.319 0.000 1.722 114 M HN 0.141 nan 8.290 nan 0.000 0.473 115 A N 1.207 123.226 122.820 -1.336 0.000 2.561 115 A HA 0.477 4.796 4.320 -0.002 0.000 0.234 115 A C 1.270 178.594 177.584 -0.433 0.000 1.055 115 A CA 0.528 51.947 52.037 -1.031 0.000 0.756 115 A CB -0.070 18.639 19.000 -0.486 0.000 0.986 115 A HN 1.299 nan 8.150 nan 0.000 0.505 116 A N 2.578 125.298 122.820 -0.167 0.000 1.940 116 A HA 0.038 4.357 4.320 -0.002 0.000 0.219 116 A C 2.226 179.796 177.584 -0.024 0.000 1.176 116 A CA 2.308 54.307 52.037 -0.063 0.000 0.631 116 A CB -1.126 17.938 19.000 0.107 0.000 0.814 116 A HN 1.461 nan 8.150 nan 0.000 0.446 117 G N -0.531 108.264 108.800 -0.008 0.000 2.422 117 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 117 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.218 117 G C 1.065 175.678 174.900 -0.477 0.000 1.140 117 G CA 1.097 45.950 45.100 -0.413 0.000 0.775 117 G HN 0.444 nan 8.290 nan 0.000 0.545 118 D N 0.624 120.845 120.400 -0.299 0.000 2.182 118 D HA -0.055 4.584 4.640 -0.002 0.000 0.201 118 D C 2.417 178.714 176.300 -0.004 0.000 0.986 118 D CA 0.784 54.703 54.000 -0.134 0.000 0.847 118 D CB -0.061 40.720 40.800 -0.032 0.000 0.942 118 D HN 0.294 nan 8.370 nan 0.000 0.467 119 K N -0.633 119.668 120.400 -0.164 0.000 2.057 119 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 119 K C 2.194 178.656 176.600 -0.231 0.000 1.049 119 K CA 0.964 57.099 56.287 -0.253 0.000 0.931 119 K CB -0.182 32.029 32.500 -0.483 0.000 0.714 119 K HN 0.257 nan 8.250 nan 0.000 0.440 120 W N 1.071 122.314 121.300 -0.096 0.000 2.358 120 W HA -0.089 4.570 4.660 -0.002 0.000 0.303 120 W C 1.890 178.394 176.519 -0.024 0.000 1.208 120 W CA 0.399 57.693 57.345 -0.085 0.000 1.274 120 W CB -0.283 29.080 29.460 -0.161 0.000 1.138 120 W HN -0.011 nan 8.180 nan 0.000 0.515 121 I N -1.063 119.585 120.570 0.130 0.000 2.142 121 I HA -0.323 3.846 4.170 -0.002 0.000 0.240 121 I C 2.105 178.252 176.117 0.049 0.000 1.078 121 I CA 1.396 62.711 61.300 0.025 0.000 1.343 121 I CB -0.723 37.122 38.000 -0.258 0.000 1.046 121 I HN -0.130 nan 8.210 nan 0.000 0.405 122 F N 1.360 121.315 119.950 0.007 0.000 2.161 122 F HA -0.269 4.257 4.527 -0.002 0.000 0.300 122 F C 2.771 178.562 175.800 -0.014 0.000 1.089 122 F CA 2.105 60.108 58.000 0.004 0.000 1.282 122 F CB -0.873 38.094 39.000 -0.055 0.000 1.010 122 F HN -0.016 nan 8.300 nan 0.000 0.485 123 K N -0.547 119.918 120.400 0.108 0.000 2.097 123 K HA -0.199 4.119 4.320 -0.002 0.000 0.205 123 K C 1.779 178.367 176.600 -0.020 0.000 1.050 123 K CA 1.948 58.199 56.287 -0.061 0.000 0.938 123 K CB -1.636 30.818 32.500 -0.078 0.000 0.718 123 K HN 0.600 nan 8.250 nan 0.000 0.442 124 H N -0.527 118.574 119.070 0.052 0.000 2.317 124 H HA 0.061 4.616 4.556 -0.002 0.000 0.304 124 H C 1.988 177.371 175.328 0.093 0.000 1.067 124 H CA 1.649 57.745 56.048 0.080 0.000 1.352 124 H CB 0.201 30.032 29.762 0.116 0.000 1.398 124 H HN 0.059 nan 8.280 nan 0.000 0.510 125 V N 0.836 120.887 119.914 0.229 0.000 2.626 125 V HA -0.172 3.947 4.120 -0.002 0.000 0.252 125 V C 2.485 178.659 176.094 0.134 0.000 1.067 125 V CA 1.369 63.770 62.300 0.169 0.000 1.081 125 V CB -0.473 31.413 31.823 0.105 0.000 0.686 125 V HN 0.421 nan 8.190 nan 0.000 0.468 126 L N -0.697 120.652 121.223 0.210 0.000 2.217 126 L HA -0.088 4.251 4.340 -0.002 0.000 0.211 126 L C 1.890 179.026 176.870 0.443 0.000 1.107 126 L CA 1.179 56.225 54.840 0.344 0.000 0.783 126 L CB -0.291 42.031 42.059 0.438 0.000 0.919 126 L HN 0.463 nan 8.230 nan 0.000 0.442 127 H N -2.795 116.265 119.070 -0.018 0.000 2.923 127 H HA 0.324 4.879 4.556 -0.002 0.000 0.268 127 H C -0.084 175.176 175.328 -0.114 0.000 1.148 127 H CA -0.376 55.644 56.048 -0.047 0.000 1.146 127 H CB 0.756 30.499 29.762 -0.032 0.000 1.607 127 H HN 0.017 nan 8.280 nan 0.000 0.566 128 S N -0.418 115.239 115.700 -0.071 0.000 2.541 128 S HA 0.273 4.742 4.470 -0.002 0.000 0.271 128 S C -0.640 173.910 174.600 -0.084 0.000 1.133 128 S CA -0.723 57.374 58.200 -0.171 0.000 0.876 128 S CB 1.540 64.431 63.200 -0.516 0.000 1.105 128 S HN 0.037 nan 8.310 nan 0.000 0.470 129 D N 1.662 122.048 120.400 -0.023 0.000 2.368 129 D HA 0.244 4.883 4.640 -0.002 0.000 0.218 129 D C 1.077 177.409 176.300 0.053 0.000 1.112 129 D CA 0.197 54.210 54.000 0.021 0.000 0.834 129 D CB 0.446 41.257 40.800 0.019 0.000 0.953 129 D HN 0.688 nan 8.370 nan 0.000 0.505 130 R N 0.387 120.943 120.500 0.092 0.000 2.560 130 R HA 0.357 4.696 4.340 -0.002 0.000 0.270 130 R C -0.007 176.411 176.300 0.197 0.000 1.074 130 R CA -0.493 55.698 56.100 0.151 0.000 1.140 130 R CB -0.144 30.268 30.300 0.186 0.000 1.073 130 R HN -0.020 nan 8.270 nan 0.000 0.527 131 L N 1.321 122.557 121.223 0.023 0.000 2.416 131 L HA 0.372 4.710 4.340 -0.002 0.000 0.272 131 L C -0.174 176.480 176.870 -0.360 0.000 1.161 131 L CA -0.482 54.233 54.840 -0.208 0.000 0.845 131 L CB 1.169 43.034 42.059 -0.324 0.000 1.119 131 L HN 0.694 nan 8.230 nan 0.000 0.464 132 L N 5.289 126.192 121.223 -0.533 0.000 2.313 132 L HA 0.488 4.827 4.340 -0.002 0.000 0.283 132 L C -1.250 175.240 176.870 -0.633 0.000 1.013 132 L CA -0.159 54.364 54.840 -0.528 0.000 0.816 132 L CB 1.075 42.837 42.059 -0.496 0.000 1.236 132 L HN 0.392 nan 8.230 nan 0.000 0.419 133 Y N 3.491 123.662 120.300 -0.215 0.000 2.393 133 Y HA 0.839 5.388 4.550 -0.002 0.000 0.341 133 Y C 0.687 176.524 175.900 -0.106 0.000 0.988 133 Y CA -0.510 57.450 58.100 -0.233 0.000 1.078 133 Y CB 2.284 40.646 38.460 -0.164 0.000 1.203 133 Y HN 0.729 nan 8.280 nan 0.000 0.453 134 G N 0.342 109.203 108.800 0.102 0.000 2.623 134 G HA2 0.602 4.560 3.960 -0.002 0.000 0.290 134 G HA3 0.602 4.560 3.960 -0.002 0.000 0.290 134 G C -1.664 173.234 174.900 -0.003 0.000 1.437 134 G CA -0.940 44.206 45.100 0.078 0.000 0.798 134 G HN 0.375 nan 8.290 nan 0.000 0.488 135 T N 0.435 114.839 114.554 -0.249 0.000 2.881 135 T HA 0.617 4.966 4.350 -0.002 0.000 0.290 135 T C -1.432 173.023 174.700 -0.408 0.000 1.000 135 T CA -0.170 61.819 62.100 -0.186 0.000 0.978 135 T CB 1.134 69.967 68.868 -0.058 0.000 0.997 135 T HN 0.313 nan 8.240 nan 0.000 0.443 136 F N 1.768 121.720 119.950 0.003 0.000 2.493 136 F HA 0.450 4.976 4.527 -0.002 0.000 0.329 136 F C 0.313 176.039 175.800 -0.123 0.000 1.126 136 F CA -0.907 57.056 58.000 -0.062 0.000 0.937 136 F CB 1.347 40.274 39.000 -0.121 0.000 1.146 136 F HN 0.535 nan 8.300 nan 0.000 0.442 137 H N 2.586 121.581 119.070 -0.125 0.000 2.519 137 H HA 0.430 4.985 4.556 -0.002 0.000 0.316 137 H C -1.203 174.025 175.328 -0.166 0.000 1.065 137 H CA -0.619 55.355 56.048 -0.124 0.000 1.264 137 H CB 0.629 30.250 29.762 -0.235 0.000 1.413 137 H HN 0.455 nan 8.280 nan 0.000 0.465 138 Y N 0.385 120.764 120.300 0.133 0.000 2.509 138 Y HA 0.307 4.856 4.550 -0.002 0.000 0.341 138 Y C 0.875 176.823 175.900 0.081 0.000 1.038 138 Y CA -0.925 57.236 58.100 0.102 0.000 1.089 138 Y CB 1.595 40.049 38.460 -0.011 0.000 1.241 138 Y HN 0.621 nan 8.280 nan 0.000 0.468 139 T N -1.484 113.234 114.554 0.273 0.000 2.788 139 T HA 0.220 4.568 4.350 -0.002 0.000 0.280 139 T C -2.068 172.654 174.700 0.037 0.000 0.984 139 T CA -1.805 60.398 62.100 0.172 0.000 0.972 139 T CB 1.097 70.068 68.868 0.172 0.000 1.039 139 T HN 0.337 nan 8.240 nan 0.000 0.530 140 P HA 0.006 nan 4.420 nan 0.000 0.223 140 P C 0.633 177.923 177.300 -0.016 0.000 1.144 140 P CA 0.871 63.949 63.100 -0.037 0.000 0.783 140 P CB 0.040 31.747 31.700 0.012 0.000 0.771 141 D N -2.485 117.961 120.400 0.077 0.000 2.340 141 D HA 0.146 4.785 4.640 -0.002 0.000 0.217 141 D C -0.035 176.488 176.300 0.372 0.000 1.081 141 D CA -0.082 54.026 54.000 0.180 0.000 0.842 141 D CB -0.119 40.768 40.800 0.144 0.000 0.934 141 D HN 0.048 nan 8.370 nan 0.000 0.511 142 F N 0.748 120.840 119.950 0.238 0.000 3.023 142 F HA -0.218 4.308 4.527 -0.002 0.000 0.297 142 F C 0.511 176.630 175.800 0.532 0.000 0.858 142 F CA 0.136 58.320 58.000 0.307 0.000 1.222 142 F CB -1.694 37.439 39.000 0.222 0.000 1.263 142 F HN -0.062 nan 8.300 nan 0.000 0.565 143 E N 1.072 121.606 120.200 0.557 0.000 2.200 143 E HA 0.425 4.774 4.350 -0.002 0.000 0.283 143 E C -0.321 176.537 176.600 0.431 0.000 1.015 143 E CA -0.977 55.692 56.400 0.448 0.000 0.819 143 E CB 0.808 30.683 29.700 0.291 0.000 1.081 143 E HN 0.225 nan 8.360 nan 0.000 0.397 144 L N 6.155 127.572 121.223 0.323 0.000 2.433 144 L HA 0.067 4.406 4.340 -0.002 0.000 0.275 144 L C 0.332 177.244 176.870 0.070 0.000 1.128 144 L CA 0.664 55.539 54.840 0.059 0.000 0.875 144 L CB 0.465 42.583 42.059 0.099 0.000 1.171 144 L HN 0.827 nan 8.230 nan 0.000 0.463 145 L N 3.131 124.363 121.223 0.015 0.000 2.249 145 L HA 0.173 4.512 4.340 -0.002 0.000 0.207 145 L C 0.708 177.523 176.870 -0.092 0.000 1.090 145 L CA 0.710 55.544 54.840 -0.010 0.000 0.802 145 L CB -0.315 41.734 42.059 -0.017 0.000 0.947 145 L HN 0.873 nan 8.230 nan 0.000 0.453 146 S N -1.964 113.673 115.700 -0.105 0.000 2.683 146 S HA 0.443 4.912 4.470 -0.002 0.000 0.264 146 S C -1.588 172.944 174.600 -0.113 0.000 1.066 146 S CA -0.886 57.188 58.200 -0.210 0.000 0.846 146 S CB 1.240 64.210 63.200 -0.383 0.000 1.114 146 S HN 0.150 nan 8.310 nan 0.000 0.476 147 Y N -1.349 118.779 120.300 -0.288 0.000 2.641 147 Y HA 0.836 5.385 4.550 -0.002 0.000 0.333 147 Y C -1.525 174.121 175.900 -0.422 0.000 1.174 147 Y CA -1.197 56.651 58.100 -0.420 0.000 1.057 147 Y CB 0.976 39.129 38.460 -0.512 0.000 1.322 147 Y HN 0.899 nan 8.280 nan 0.000 0.457 148 R N 2.584 122.948 120.500 -0.226 0.000 2.502 148 R HA 0.694 5.032 4.340 -0.002 0.000 0.300 148 R C -1.795 174.412 176.300 -0.154 0.000 0.984 148 R CA -0.800 55.191 56.100 -0.181 0.000 0.882 148 R CB 2.259 32.449 30.300 -0.183 0.000 1.180 148 R HN 0.741 nan 8.270 nan 0.000 0.444 149 L N 1.950 123.130 121.223 -0.072 0.000 2.346 149 L HA 0.510 4.848 4.340 -0.002 0.000 0.274 149 L C -0.735 176.118 176.870 -0.029 0.000 1.007 149 L CA -0.783 54.014 54.840 -0.072 0.000 0.818 149 L CB 2.152 44.143 42.059 -0.113 0.000 1.284 149 L HN 0.485 nan 8.230 nan 0.000 0.424 150 D N 3.760 124.167 120.400 0.012 0.000 2.602 150 D HA 0.313 4.952 4.640 -0.002 0.000 0.245 150 D C -2.710 173.647 176.300 0.094 0.000 1.325 150 D CA -1.309 52.718 54.000 0.044 0.000 0.952 150 D CB 2.870 43.687 40.800 0.029 0.000 1.317 150 D HN 0.070 nan 8.370 nan 0.000 0.577 151 P HA 0.119 nan 4.420 nan 0.000 0.271 151 P C -0.062 177.267 177.300 0.047 0.000 1.218 151 P CA -0.216 62.922 63.100 0.064 0.000 0.780 151 P CB 1.178 32.946 31.700 0.113 0.000 0.901 152 E N 2.430 122.650 120.200 0.032 0.000 2.436 152 E HA 0.078 4.426 4.350 -0.002 0.000 0.262 152 E C -1.568 175.066 176.600 0.056 0.000 1.063 152 E CA -0.880 55.530 56.400 0.016 0.000 0.944 152 E CB -0.434 29.265 29.700 -0.002 0.000 0.950 152 E HN 0.441 nan 8.360 nan 0.000 0.444 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.173 63.100 0.121 0.000 0.800 153 P CB 0.000 31.759 31.700 0.099 0.000 0.726