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 2arl_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.921 174.900 0.036 0.000 0.946 5 G CA 0.000 45.137 45.100 0.061 0.000 0.502 6 S N 0.223 115.949 115.700 0.045 0.000 2.514 6 S HA 0.188 4.660 4.470 0.002 0.000 0.223 6 S C 2.011 176.634 174.600 0.038 0.000 1.046 6 S CA 1.115 59.332 58.200 0.028 0.000 0.914 6 S CB 0.322 63.533 63.200 0.018 0.000 0.807 6 S HN 0.261 nan 8.310 nan 0.000 0.497 7 V N 1.756 121.707 119.914 0.061 0.000 2.667 7 V HA 0.272 4.394 4.120 0.002 0.000 0.252 7 V C 0.711 176.810 176.094 0.009 0.000 1.065 7 V CA 0.889 63.221 62.300 0.055 0.000 1.083 7 V CB -0.811 31.079 31.823 0.112 0.000 0.692 7 V HN 0.495 nan 8.190 nan 0.000 0.468 8 I N 0.780 121.381 120.570 0.052 0.000 2.411 8 I HA 0.593 4.764 4.170 0.002 0.000 0.284 8 I C 0.417 176.608 176.117 0.124 0.000 1.012 8 I CA -0.499 60.805 61.300 0.007 0.000 1.119 8 I CB 1.376 39.370 38.000 -0.009 0.000 1.261 8 I HN 0.068 nan 8.210 nan 0.000 0.448 9 A N 4.150 126.983 122.820 0.021 0.000 2.429 9 A HA 0.216 4.537 4.320 0.002 0.000 0.242 9 A C 1.244 178.935 177.584 0.177 0.000 1.088 9 A CA 0.074 52.152 52.037 0.068 0.000 0.784 9 A CB 0.103 19.108 19.000 0.008 0.000 1.038 9 A HN 0.776 nan 8.150 nan 0.000 0.501 10 T N 0.409 115.060 114.554 0.162 0.000 3.035 10 T HA 0.024 4.375 4.350 0.002 0.000 0.268 10 T C 0.591 175.403 174.700 0.186 0.000 1.109 10 T CA 1.405 63.640 62.100 0.225 0.000 1.119 10 T CB -0.134 68.803 68.868 0.114 0.000 0.900 10 T HN 0.610 nan 8.240 nan 0.000 0.503 11 Q N 0.516 120.396 119.800 0.134 0.000 2.303 11 Q HA 0.472 4.813 4.340 0.002 0.000 0.267 11 Q C -1.066 175.010 176.000 0.128 0.000 1.011 11 Q CA -0.382 55.509 55.803 0.146 0.000 0.740 11 Q CB 1.595 30.396 28.738 0.105 0.000 1.250 11 Q HN 0.184 nan 8.270 nan 0.000 0.458 12 M N 1.128 120.863 119.600 0.225 0.000 2.761 12 M HA 0.588 5.070 4.480 0.002 0.000 0.305 12 M C -0.058 176.441 176.300 0.331 0.000 1.235 12 M CA -0.545 54.881 55.300 0.210 0.000 0.850 12 M CB 2.141 34.834 32.600 0.156 0.000 1.744 12 M HN 0.632 nan 8.290 nan 0.000 0.480 13 T N -0.738 113.956 114.554 0.233 0.000 2.901 13 T HA 0.867 5.218 4.350 0.002 0.000 0.293 13 T C -1.159 173.692 174.700 0.250 0.000 1.084 13 T CA -0.680 61.506 62.100 0.143 0.000 1.008 13 T CB 2.110 70.983 68.868 0.008 0.000 1.170 13 T HN 0.664 nan 8.240 nan 0.000 0.509 14 Y N -1.718 118.614 120.300 0.054 0.000 2.609 14 Y HA 0.813 5.363 4.550 0.001 0.000 0.336 14 Y C -1.619 174.211 175.900 -0.117 0.000 1.129 14 Y CA -1.452 56.629 58.100 -0.033 0.000 1.040 14 Y CB 1.404 39.834 38.460 -0.050 0.000 1.310 14 Y HN 0.491 nan 8.280 nan 0.000 0.460 15 K N 2.212 122.621 120.400 0.016 0.000 2.345 15 K HA 0.668 4.989 4.320 0.002 0.000 0.255 15 K C -1.479 175.011 176.600 -0.184 0.000 0.934 15 K CA -0.966 55.230 56.287 -0.151 0.000 0.801 15 K CB 2.855 35.251 32.500 -0.172 0.000 1.137 15 K HN 0.644 nan 8.250 nan 0.000 0.424 16 V N 3.412 123.186 119.914 -0.234 0.000 2.417 16 V HA 0.386 4.507 4.120 0.002 0.000 0.291 16 V C -1.062 174.805 176.094 -0.379 0.000 1.024 16 V CA -0.857 61.396 62.300 -0.078 0.000 0.861 16 V CB 0.745 32.693 31.823 0.209 0.000 0.985 16 V HN 0.580 nan 8.190 nan 0.000 0.436 17 Y N 4.770 125.087 120.300 0.029 0.000 2.555 17 Y HA 0.619 5.173 4.550 0.007 0.000 0.326 17 Y C 0.057 175.984 175.900 0.046 0.000 0.984 17 Y CA -0.354 57.740 58.100 -0.010 0.000 1.298 17 Y CB 1.606 39.964 38.460 -0.170 0.000 1.094 17 Y HN 0.590 nan 8.280 nan 0.000 0.500 18 M N 3.601 123.324 119.600 0.206 0.000 2.436 18 M HA 0.715 5.196 4.480 0.002 0.000 0.331 18 M C -0.790 175.559 176.300 0.083 0.000 1.135 18 M CA -0.318 55.086 55.300 0.172 0.000 0.987 18 M CB 1.401 34.136 32.600 0.226 0.000 1.687 18 M HN 0.579 nan 8.290 nan 0.000 0.445 19 S N 2.707 118.376 115.700 -0.052 0.000 2.588 19 S HA 1.045 5.517 4.470 0.002 0.000 0.275 19 S C -0.653 173.643 174.600 -0.506 0.000 1.130 19 S CA -0.096 57.898 58.200 -0.344 0.000 0.855 19 S CB 2.115 65.264 63.200 -0.084 0.000 1.116 19 S HN 1.216 nan 8.310 nan 0.000 0.472 20 G N 0.433 108.633 108.800 -0.999 0.000 2.336 20 G HA2 0.577 4.539 3.960 0.002 0.000 0.286 20 G HA3 0.577 4.539 3.960 0.002 0.000 0.286 20 G C -0.955 173.642 174.900 -0.505 0.000 1.269 20 G CA 0.029 44.791 45.100 -0.564 0.000 0.873 20 G HN 1.779 nan 8.290 nan 0.000 0.494 21 T N -2.951 111.651 114.554 0.080 0.000 2.900 21 T HA 0.730 5.081 4.350 0.002 0.000 0.303 21 T C -1.401 173.559 174.700 0.435 0.000 1.142 21 T CA -0.785 61.495 62.100 0.300 0.000 1.007 21 T CB 2.071 71.079 68.868 0.233 0.000 1.156 21 T HN 1.327 nan 8.240 nan 0.000 0.490 22 V N 2.433 122.565 119.914 0.362 0.000 2.532 22 V HA 0.449 4.570 4.120 0.002 0.000 0.294 22 V C -0.311 175.906 176.094 0.205 0.000 1.036 22 V CA -0.980 61.413 62.300 0.154 0.000 0.876 22 V CB 0.906 32.376 31.823 -0.588 0.000 1.012 22 V HN 1.064 nan 8.190 nan 0.000 0.432 23 N N 3.757 122.595 118.700 0.230 0.000 2.735 23 N HA -0.202 4.539 4.740 0.002 0.000 0.248 23 N C 1.182 176.812 175.510 0.198 0.000 1.083 23 N CA 2.007 55.177 53.050 0.199 0.000 0.703 23 N CB -1.023 37.580 38.487 0.193 0.000 1.005 23 N HN 1.572 nan 8.380 nan 0.000 0.550 24 G N -1.533 107.390 108.800 0.204 0.000 2.179 24 G HA2 -0.376 3.585 3.960 0.002 0.000 0.260 24 G HA3 -0.376 3.585 3.960 0.002 0.000 0.260 24 G C -0.119 174.937 174.900 0.260 0.000 0.977 24 G CA 0.586 45.803 45.100 0.195 0.000 0.641 24 G HN 0.873 nan 8.290 nan 0.000 0.533 25 H N -0.074 119.139 119.070 0.238 0.000 2.846 25 H HA 0.558 5.116 4.556 0.004 0.000 0.278 25 H C 0.206 175.777 175.328 0.405 0.000 1.117 25 H CA -0.785 55.445 56.048 0.302 0.000 1.406 25 H CB -0.074 29.883 29.762 0.326 0.000 1.445 25 H HN 0.279 nan 8.280 nan 0.000 0.469 26 Y N 6.493 126.714 120.300 -0.131 0.000 2.379 26 Y HA 0.304 4.855 4.550 0.002 0.000 0.337 26 Y C -0.959 174.932 175.900 -0.015 0.000 1.238 26 Y CA -0.148 57.905 58.100 -0.079 0.000 1.405 26 Y CB 0.201 38.602 38.460 -0.098 0.000 1.310 26 Y HN 0.624 nan 8.280 nan 0.000 0.569 27 F N 0.815 120.260 119.950 -0.843 0.000 2.741 27 F HA 0.676 5.205 4.527 0.004 0.000 0.311 27 F C -1.957 173.495 175.800 -0.580 0.000 1.149 27 F CA -1.294 56.427 58.000 -0.465 0.000 0.930 27 F CB 1.365 40.358 39.000 -0.012 0.000 1.312 27 F HN 0.422 nan 8.300 nan 0.000 0.450 28 E N 1.191 121.404 120.200 0.023 0.000 2.331 28 E HA 0.709 5.060 4.350 0.002 0.000 0.275 28 E C -1.850 174.908 176.600 0.264 0.000 0.895 28 E CA -1.113 55.314 56.400 0.044 0.000 0.753 28 E CB 3.265 32.989 29.700 0.040 0.000 1.216 28 E HN 0.573 nan 8.360 nan 0.000 0.434 29 V N 2.270 122.348 119.914 0.272 0.000 2.841 29 V HA 0.374 4.496 4.120 0.002 0.000 0.310 29 V C -0.852 175.361 176.094 0.198 0.000 1.090 29 V CA -0.722 61.746 62.300 0.280 0.000 0.930 29 V CB 2.240 34.303 31.823 0.400 0.000 1.014 29 V HN 0.635 nan 8.190 nan 0.000 0.425 30 E N 1.587 121.870 120.200 0.137 0.000 2.248 30 E HA 0.723 5.074 4.350 0.002 0.000 0.267 30 E C -0.352 176.248 176.600 0.000 0.000 0.877 30 E CA -0.556 55.860 56.400 0.026 0.000 0.759 30 E CB 2.639 32.364 29.700 0.042 0.000 1.182 30 E HN 0.876 nan 8.360 nan 0.000 0.418 31 G N 1.779 110.530 108.800 -0.082 0.000 2.574 31 G HA2 0.484 4.445 3.960 0.002 0.000 0.299 31 G HA3 0.484 4.445 3.960 0.002 0.000 0.299 31 G C -1.310 173.510 174.900 -0.132 0.000 1.298 31 G CA -0.494 44.583 45.100 -0.037 0.000 0.952 31 G HN 0.393 nan 8.290 nan 0.000 0.477 32 D N 0.039 120.349 120.400 -0.149 0.000 2.620 32 D HA 0.562 5.204 4.640 0.002 0.000 0.252 32 D C 0.066 176.150 176.300 -0.361 0.000 1.207 32 D CA -0.074 53.787 54.000 -0.232 0.000 0.884 32 D CB 1.994 42.703 40.800 -0.151 0.000 1.262 32 D HN 0.676 nan 8.370 nan 0.000 0.552 33 G N 0.977 109.340 108.800 -0.728 0.000 2.818 33 G HA2 0.805 4.766 3.960 0.002 0.000 0.286 33 G HA3 0.805 4.766 3.960 0.002 0.000 0.286 33 G C -0.961 173.479 174.900 -0.767 0.000 1.364 33 G CA -0.802 43.732 45.100 -0.945 0.000 0.938 33 G HN 0.423 nan 8.290 nan 0.000 0.490 34 K N -2.148 117.971 120.400 -0.468 0.000 2.571 34 K HA 0.862 5.183 4.320 0.002 0.000 0.289 34 K C -0.374 176.194 176.600 -0.053 0.000 1.028 34 K CA -0.485 55.721 56.287 -0.135 0.000 0.895 34 K CB 1.646 34.113 32.500 -0.055 0.000 1.534 34 K HN 1.890 nan 8.250 nan 0.000 0.421 35 G N 0.183 109.099 108.800 0.193 0.000 2.320 35 G HA2 0.233 4.195 3.960 0.002 0.000 0.297 35 G HA3 0.233 4.195 3.960 0.002 0.000 0.297 35 G C -1.971 173.247 174.900 0.529 0.000 1.344 35 G CA -1.180 44.093 45.100 0.288 0.000 0.851 35 G HN 0.455 nan 8.290 nan 0.000 0.567 36 K N 1.905 122.565 120.400 0.433 0.000 2.419 36 K HA 0.315 4.637 4.320 0.002 0.000 0.244 36 K C -1.803 174.968 176.600 0.286 0.000 1.045 36 K CA -1.703 54.777 56.287 0.322 0.000 1.004 36 K CB 2.801 35.434 32.500 0.221 0.000 1.376 36 K HN 0.209 nan 8.250 nan 0.000 0.460 37 P HA -0.235 nan 4.420 nan 0.000 0.218 37 P C 0.593 177.735 177.300 -0.263 0.000 1.154 37 P CA 1.634 64.523 63.100 -0.351 0.000 0.872 37 P CB 0.005 31.239 31.700 -0.775 0.000 0.790 38 Y N -0.391 119.926 120.300 0.028 0.000 2.583 38 Y HA 0.022 4.573 4.550 0.002 0.000 0.293 38 Y C 2.397 178.336 175.900 0.065 0.000 1.157 38 Y CA 0.496 58.622 58.100 0.044 0.000 1.315 38 Y CB -0.410 38.068 38.460 0.029 0.000 1.021 38 Y HN -0.022 nan 8.280 nan 0.000 0.536 39 E N -0.839 119.474 120.200 0.188 0.000 2.460 39 E HA 0.141 4.492 4.350 0.002 0.000 0.200 39 E C 1.766 178.441 176.600 0.125 0.000 1.011 39 E CA 0.700 57.191 56.400 0.150 0.000 0.912 39 E CB 0.304 30.094 29.700 0.150 0.000 0.953 39 E HN 0.408 nan 8.360 nan 0.000 0.494 40 G N 2.230 111.112 108.800 0.138 0.000 2.153 40 G HA2 -0.293 3.668 3.960 0.002 0.000 0.252 40 G HA3 -0.293 3.668 3.960 0.002 0.000 0.252 40 G C -0.124 174.869 174.900 0.155 0.000 0.994 40 G CA 0.528 45.706 45.100 0.130 0.000 0.698 40 G HN 0.292 nan 8.290 nan 0.000 0.521 41 E N 0.159 120.475 120.200 0.194 0.000 2.171 41 E HA 0.593 4.944 4.350 0.002 0.000 0.271 41 E C 0.231 176.940 176.600 0.181 0.000 0.916 41 E CA -0.589 55.906 56.400 0.159 0.000 0.774 41 E CB 1.113 30.889 29.700 0.127 0.000 1.128 41 E HN 0.689 nan 8.360 nan 0.000 0.403 42 Q N 0.784 120.638 119.800 0.089 0.000 2.534 42 Q HA 0.674 5.016 4.340 0.002 0.000 0.290 42 Q C -1.204 174.803 176.000 0.011 0.000 0.991 42 Q CA -1.003 54.791 55.803 -0.014 0.000 0.783 42 Q CB 2.378 30.974 28.738 -0.237 0.000 1.470 42 Q HN 0.387 nan 8.270 nan 0.000 0.406 43 T N -0.240 114.304 114.554 -0.017 0.000 2.894 43 T HA 0.706 5.057 4.350 0.002 0.000 0.309 43 T C -2.035 172.635 174.700 -0.049 0.000 1.208 43 T CA -0.461 61.640 62.100 0.001 0.000 1.016 43 T CB 2.135 70.998 68.868 -0.009 0.000 1.192 43 T HN 0.755 nan 8.240 nan 0.000 0.491 44 V N 3.129 123.040 119.914 -0.005 0.000 3.077 44 V HA 0.743 4.864 4.120 0.002 0.000 0.299 44 V C -1.675 174.417 176.094 -0.002 0.000 1.276 44 V CA -0.823 61.446 62.300 -0.052 0.000 0.993 44 V CB 2.234 34.120 31.823 0.105 0.000 1.076 44 V HN 1.039 nan 8.190 nan 0.000 0.434 45 K N 5.874 126.248 120.400 -0.043 0.000 2.358 45 K HA 0.660 4.982 4.320 0.002 0.000 0.260 45 K C -1.625 174.970 176.600 -0.009 0.000 0.956 45 K CA -0.701 55.566 56.287 -0.032 0.000 0.834 45 K CB 1.312 33.774 32.500 -0.063 0.000 1.102 45 K HN 0.560 nan 8.250 nan 0.000 0.431 46 L N 2.804 124.027 121.223 0.000 0.000 2.331 46 L HA 0.525 4.866 4.340 0.002 0.000 0.275 46 L C -0.136 176.698 176.870 -0.060 0.000 1.022 46 L CA -0.557 54.303 54.840 0.034 0.000 0.812 46 L CB 1.531 43.698 42.059 0.180 0.000 1.257 46 L HN 0.727 nan 8.230 nan 0.000 0.435 47 T N 1.155 115.710 114.554 0.002 0.000 2.937 47 T HA 0.357 4.708 4.350 0.002 0.000 0.297 47 T C -0.248 174.483 174.700 0.051 0.000 0.991 47 T CA -0.407 61.683 62.100 -0.016 0.000 0.990 47 T CB 1.963 70.828 68.868 -0.005 0.000 0.991 47 T HN 0.183 nan 8.240 nan 0.000 0.440 48 V N 4.536 124.470 119.914 0.033 0.000 2.403 48 V HA 0.114 4.235 4.120 0.002 0.000 0.265 48 V C 1.837 177.988 176.094 0.096 0.000 1.034 48 V CA 0.398 62.762 62.300 0.106 0.000 1.036 48 V CB 0.058 31.924 31.823 0.072 0.000 1.032 48 V HN 1.153 nan 8.190 nan 0.000 0.478 49 T N 1.336 115.965 114.554 0.124 0.000 3.100 49 T HA 0.188 4.540 4.350 0.002 0.000 0.253 49 T C 0.456 175.226 174.700 0.117 0.000 1.118 49 T CA 0.095 62.260 62.100 0.108 0.000 1.058 49 T CB 0.221 69.159 68.868 0.117 0.000 0.953 49 T HN 0.509 nan 8.240 nan 0.000 0.515 50 K N -0.719 119.763 120.400 0.137 0.000 2.569 50 K HA 0.468 4.789 4.320 0.002 0.000 0.259 50 K C 0.285 176.983 176.600 0.163 0.000 0.932 50 K CA 0.010 56.382 56.287 0.143 0.000 0.833 50 K CB 1.164 33.759 32.500 0.158 0.000 1.340 50 K HN 0.137 nan 8.250 nan 0.000 0.429 51 G N 1.389 110.289 108.800 0.166 0.000 2.176 51 G HA2 -0.206 3.755 3.960 0.002 0.000 0.253 51 G HA3 -0.206 3.755 3.960 0.002 0.000 0.253 51 G C 0.261 175.339 174.900 0.298 0.000 0.979 51 G CA -0.012 45.214 45.100 0.209 0.000 0.641 51 G HN 0.857 nan 8.290 nan 0.000 0.530 52 G N 0.437 109.340 108.800 0.171 0.000 2.451 52 G HA2 0.700 4.661 3.960 0.002 0.000 0.303 52 G HA3 0.700 4.661 3.960 0.002 0.000 0.303 52 G C -1.183 173.757 174.900 0.067 0.000 1.166 52 G CA -0.385 44.771 45.100 0.093 0.000 0.884 52 G HN 0.343 nan 8.290 nan 0.000 0.514 53 P HA 0.203 nan 4.420 nan 0.000 0.271 53 P C -0.189 177.047 177.300 -0.106 0.000 1.216 53 P CA -0.299 62.776 63.100 -0.043 0.000 0.776 53 P CB 1.204 32.874 31.700 -0.050 0.000 0.881 54 L N 4.781 125.862 121.223 -0.237 0.000 2.416 54 L HA 0.146 4.487 4.340 0.002 0.000 0.272 54 L C -1.060 175.471 176.870 -0.564 0.000 1.161 54 L CA -1.438 53.081 54.840 -0.534 0.000 0.845 54 L CB 0.323 41.745 42.059 -1.063 0.000 1.119 54 L HN 0.316 nan 8.230 nan 0.000 0.464 55 P HA 0.051 nan 4.420 nan 0.000 0.255 55 P C -0.739 176.450 177.300 -0.185 0.000 1.427 55 P CA 0.247 63.169 63.100 -0.296 0.000 0.863 55 P CB -0.246 31.303 31.700 -0.252 0.000 1.444 56 F N -2.334 117.462 119.950 -0.258 0.000 2.629 56 F HA 0.797 5.325 4.527 0.001 0.000 0.316 56 F C -0.573 175.042 175.800 -0.309 0.000 1.081 56 F CA -2.382 55.432 58.000 -0.310 0.000 0.954 56 F CB 0.429 39.192 39.000 -0.395 0.000 1.337 56 F HN -0.200 nan 8.300 nan 0.000 0.474 57 A N 2.727 125.485 122.820 -0.105 0.000 2.524 57 A HA 0.018 4.339 4.320 0.002 0.000 0.250 57 A C 0.761 178.278 177.584 -0.112 0.000 1.078 57 A CA -0.144 51.775 52.037 -0.197 0.000 0.761 57 A CB -0.317 18.558 19.000 -0.207 0.000 1.012 57 A HN 1.098 nan 8.150 nan 0.000 0.500 58 W N 2.833 123.889 121.300 -0.408 0.000 2.374 58 W HA -0.160 4.500 4.660 0.000 0.000 0.288 58 W C 0.381 176.867 176.519 -0.055 0.000 1.218 58 W CA 1.851 59.036 57.345 -0.266 0.000 1.245 58 W CB -0.092 29.175 29.460 -0.321 0.000 1.126 58 W HN 0.851 nan 8.180 nan 0.000 0.545 59 D N 1.425 121.778 120.400 -0.079 0.000 2.239 59 D HA -0.257 4.384 4.640 0.002 0.000 0.202 59 D C 1.972 178.432 176.300 0.267 0.000 0.993 59 D CA 2.238 56.255 54.000 0.027 0.000 0.874 59 D CB -0.628 40.044 40.800 -0.214 0.000 0.922 59 D HN 0.507 nan 8.370 nan 0.000 0.464 60 I N -2.493 118.158 120.570 0.136 0.000 2.830 60 I HA -0.077 4.094 4.170 0.002 0.000 0.263 60 I C 1.846 178.046 176.117 0.138 0.000 1.230 60 I CA 0.781 62.315 61.300 0.391 0.000 1.480 60 I CB -0.184 37.968 38.000 0.254 0.000 1.095 60 I HN -0.100 nan 8.210 nan 0.000 0.455 61 L N 0.940 121.959 121.223 -0.341 0.000 2.515 61 L HA 0.070 4.412 4.340 0.002 0.000 0.223 61 L C 2.776 179.383 176.870 -0.437 0.000 1.079 61 L CA 0.745 55.221 54.840 -0.607 0.000 0.857 61 L CB -0.239 41.138 42.059 -1.136 0.000 1.050 61 L HN 0.330 nan 8.230 nan 0.000 0.476 62 S N 0.768 116.247 115.700 -0.368 0.000 2.374 62 S HA -0.103 4.369 4.470 0.002 0.000 0.227 62 S C -0.654 174.011 174.600 0.109 0.000 1.037 62 S CA 1.009 59.219 58.200 0.017 0.000 1.024 62 S CB -1.807 61.568 63.200 0.292 0.000 0.861 62 S HN 0.234 nan 8.310 nan 0.000 0.456 63 P HA 0.097 nan 4.420 nan 0.000 0.237 63 P C 1.032 178.414 177.300 0.136 0.000 1.178 63 P CA 0.652 63.769 63.100 0.028 0.000 0.766 63 P CB -0.026 31.634 31.700 -0.067 0.000 0.876 64 Q N -1.685 118.237 119.800 0.204 0.000 2.402 64 Q HA 0.048 4.389 4.340 0.002 0.000 0.206 64 Q C 0.927 177.108 176.000 0.302 0.000 0.919 64 Q CA 0.391 56.401 55.803 0.346 0.000 0.923 64 Q CB -1.014 27.942 28.738 0.365 0.000 1.048 64 Q HN 0.265 nan 8.270 nan 0.000 0.515 70 I N 1.384 121.955 120.570 0.002 0.000 2.335 70 I HA 0.001 4.172 4.170 0.002 0.000 0.251 70 I C -0.869 175.225 176.117 -0.039 0.000 1.129 70 I CA 0.690 61.980 61.300 -0.015 0.000 1.402 70 I CB -2.673 35.289 38.000 -0.062 0.000 1.069 70 I HN 0.364 nan 8.210 nan 0.000 0.424 71 P HA -0.172 nan 4.420 nan 0.000 0.218 71 P C 0.722 177.822 177.300 -0.333 0.000 1.146 71 P CA 1.174 64.082 63.100 -0.320 0.000 0.813 71 P CB -0.209 31.001 31.700 -0.816 0.000 0.778 72 F N -0.095 119.805 119.950 -0.085 0.000 2.640 72 F HA 0.208 4.736 4.527 0.002 0.000 0.354 72 F C 0.430 176.219 175.800 -0.020 0.000 1.213 72 F CA 0.242 58.230 58.000 -0.019 0.000 1.314 72 F CB -0.803 38.228 39.000 0.051 0.000 1.679 72 F HN -0.302 nan 8.300 nan 0.000 0.622 73 T N 0.559 115.150 114.554 0.061 0.000 2.928 73 T HA 0.183 4.534 4.350 0.002 0.000 0.296 73 T C -0.466 174.278 174.700 0.072 0.000 1.000 73 T CA -1.031 61.106 62.100 0.062 0.000 0.989 73 T CB 1.773 70.689 68.868 0.080 0.000 1.005 73 T HN 0.203 nan 8.240 nan 0.000 0.442 74 K N 3.454 123.867 120.400 0.021 0.000 2.315 74 K HA 0.239 4.561 4.320 0.002 0.000 0.291 74 K C -1.224 175.359 176.600 -0.027 0.000 1.074 74 K CA -0.231 56.082 56.287 0.042 0.000 0.936 74 K CB 0.140 32.663 32.500 0.038 0.000 1.049 74 K HN 0.541 nan 8.250 nan 0.000 0.471 75 Y N 4.563 124.870 120.300 0.012 0.000 2.342 75 Y HA 0.282 4.833 4.550 0.002 0.000 0.334 75 Y C -1.771 174.139 175.900 0.016 0.000 1.067 75 Y CA -2.029 56.070 58.100 -0.002 0.000 1.128 75 Y CB 1.245 39.683 38.460 -0.036 0.000 1.200 75 Y HN 0.642 nan 8.280 nan 0.000 0.464 76 P HA 0.084 nan 4.420 nan 0.000 0.273 76 P C 0.186 177.548 177.300 0.104 0.000 1.250 76 P CA -0.134 63.017 63.100 0.085 0.000 0.793 76 P CB 0.792 32.521 31.700 0.049 0.000 1.011 77 E N 0.227 120.469 120.200 0.069 0.000 2.216 77 E HA -0.138 4.213 4.350 0.002 0.000 0.192 77 E C 0.836 177.460 176.600 0.040 0.000 0.988 77 E CA 0.953 57.385 56.400 0.054 0.000 0.834 77 E CB -0.156 29.566 29.700 0.036 0.000 0.772 77 E HN 0.562 nan 8.360 nan 0.000 0.479 78 D N 0.229 120.652 120.400 0.039 0.000 2.349 78 D HA -0.049 4.592 4.640 0.002 0.000 0.224 78 D C 0.466 176.781 176.300 0.025 0.000 1.029 78 D CA 0.346 54.364 54.000 0.029 0.000 0.879 78 D CB -0.032 40.786 40.800 0.030 0.000 0.906 78 D HN 0.131 nan 8.370 nan 0.000 0.528 79 I N 2.044 122.636 120.570 0.037 0.000 2.420 79 I HA 0.214 4.385 4.170 0.002 0.000 0.282 79 I C -2.392 173.717 176.117 -0.014 0.000 1.019 79 I CA -2.475 58.832 61.300 0.012 0.000 1.130 79 I CB 1.970 39.991 38.000 0.036 0.000 1.262 79 I HN -0.306 nan 8.210 nan 0.000 0.454 80 P HA -0.080 nan 4.420 nan 0.000 0.261 80 P C -0.603 176.487 177.300 -0.349 0.000 1.183 80 P CA 0.103 63.117 63.100 -0.143 0.000 0.761 80 P CB 0.808 32.456 31.700 -0.087 0.000 0.785 81 D N 2.892 123.035 120.400 -0.430 0.000 2.374 81 D HA -0.028 4.613 4.640 0.002 0.000 0.240 81 D C 0.994 177.017 176.300 -0.462 0.000 1.229 81 D CA -0.296 53.242 54.000 -0.771 0.000 0.895 81 D CB 0.019 40.526 40.800 -0.488 0.000 1.046 81 D HN 0.334 nan 8.370 nan 0.000 0.498 82 Y N 3.829 123.786 120.300 -0.571 0.000 2.097 82 Y HA -0.281 4.270 4.550 0.002 0.000 0.282 82 Y C 1.922 177.593 175.900 -0.383 0.000 1.152 82 Y CA 1.649 59.525 58.100 -0.373 0.000 1.136 82 Y CB -0.150 38.121 38.460 -0.315 0.000 0.975 82 Y HN 0.268 nan 8.280 nan 0.000 0.498 83 V N 0.880 120.567 119.914 -0.377 0.000 2.255 83 V HA -0.346 3.776 4.120 0.002 0.000 0.247 83 V C 2.312 178.240 176.094 -0.277 0.000 1.051 83 V CA 2.432 64.375 62.300 -0.594 0.000 1.018 83 V CB -0.620 30.789 31.823 -0.690 0.000 0.641 83 V HN 0.373 nan 8.190 nan 0.000 0.445 84 K N -0.430 119.866 120.400 -0.175 0.000 2.026 84 K HA -0.240 4.081 4.320 0.002 0.000 0.208 84 K C 2.266 178.915 176.600 0.081 0.000 1.048 84 K CA 1.763 58.063 56.287 0.022 0.000 0.929 84 K CB -0.308 32.135 32.500 -0.095 0.000 0.713 84 K HN 0.533 nan 8.250 nan 0.000 0.439 85 Q N 0.505 120.249 119.800 -0.093 0.000 2.173 85 Q HA -0.194 4.147 4.340 0.002 0.000 0.208 85 Q C 2.204 178.141 176.000 -0.106 0.000 0.989 85 Q CA 2.021 57.764 55.803 -0.100 0.000 0.872 85 Q CB -0.305 28.321 28.738 -0.186 0.000 0.909 85 Q HN 0.394 nan 8.270 nan 0.000 0.420 86 S N -0.265 115.300 115.700 -0.224 0.000 2.440 86 S HA -0.120 4.352 4.470 0.002 0.000 0.238 86 S C 0.507 174.967 174.600 -0.234 0.000 1.010 86 S CA 0.342 58.368 58.200 -0.289 0.000 0.972 86 S CB -0.305 62.639 63.200 -0.427 0.000 0.774 86 S HN 0.134 nan 8.310 nan 0.000 0.501 87 F N 2.620 122.585 119.950 0.025 0.000 2.380 87 F HA 0.393 4.920 4.527 0.001 0.000 0.325 87 F C -0.959 174.874 175.800 0.055 0.000 1.136 87 F CA -2.215 55.843 58.000 0.096 0.000 1.171 87 F CB 0.421 39.529 39.000 0.179 0.000 1.230 87 F HN -0.097 nan 8.300 nan 0.000 0.554 88 P HA -0.104 nan 4.420 nan 0.000 0.230 88 P C 0.778 178.186 177.300 0.181 0.000 1.158 88 P CA 1.001 64.296 63.100 0.326 0.000 0.769 88 P CB 0.245 32.065 31.700 0.200 0.000 0.807 89 E N 0.419 120.631 120.200 0.020 0.000 2.097 89 E HA 0.017 4.368 4.350 0.002 0.000 0.196 89 E C 1.430 177.927 176.600 -0.173 0.000 1.000 89 E CA 1.682 58.047 56.400 -0.058 0.000 0.804 89 E CB -0.802 28.848 29.700 -0.083 0.000 0.740 89 E HN 0.380 nan 8.360 nan 0.000 0.454 90 G N -1.284 107.184 108.800 -0.553 0.000 2.548 90 G HA2 0.027 3.988 3.960 0.002 0.000 0.208 90 G HA3 0.027 3.988 3.960 0.002 0.000 0.208 90 G C -0.459 174.217 174.900 -0.374 0.000 1.308 90 G CA -0.445 44.102 45.100 -0.921 0.000 0.924 90 G HN 0.534 nan 8.290 nan 0.000 0.540 91 F N -2.665 117.068 119.950 -0.363 0.000 2.978 91 F HA 0.856 5.385 4.527 0.004 0.000 0.324 91 F C -0.262 175.548 175.800 0.017 0.000 1.157 91 F CA 0.064 57.986 58.000 -0.130 0.000 0.879 91 F CB 1.065 40.018 39.000 -0.079 0.000 1.364 91 F HN 1.683 nan 8.300 nan 0.000 0.465 92 T N -1.247 113.272 114.554 -0.059 0.000 2.883 92 T HA 0.779 5.130 4.350 0.002 0.000 0.296 92 T C -1.732 173.075 174.700 0.178 0.000 1.117 92 T CA -0.575 61.407 62.100 -0.197 0.000 1.006 92 T CB 2.434 71.221 68.868 -0.136 0.000 1.191 92 T HN 1.482 nan 8.240 nan 0.000 0.508 93 W N 0.040 121.318 121.300 -0.037 0.000 3.127 93 W HA 0.765 5.428 4.660 0.005 0.000 0.330 93 W C -1.578 174.866 176.519 -0.124 0.000 1.187 93 W CA -0.949 56.371 57.345 -0.042 0.000 1.198 93 W CB 1.014 30.480 29.460 0.010 0.000 1.408 93 W HN 0.776 nan 8.180 nan 0.000 0.529 94 E N 2.310 122.618 120.200 0.180 0.000 2.210 94 E HA 0.499 4.851 4.350 0.002 0.000 0.266 94 E C -0.980 175.673 176.600 0.088 0.000 0.883 94 E CA -0.978 55.460 56.400 0.063 0.000 0.761 94 E CB 3.297 32.976 29.700 -0.035 0.000 1.156 94 E HN 0.392 nan 8.360 nan 0.000 0.412 95 R N 3.489 124.042 120.500 0.088 0.000 2.686 95 R HA 0.545 4.887 4.340 0.002 0.000 0.283 95 R C -1.463 174.739 176.300 -0.163 0.000 0.978 95 R CA -0.513 55.564 56.100 -0.040 0.000 0.897 95 R CB 1.099 31.432 30.300 0.055 0.000 1.192 95 R HN 0.526 nan 8.270 nan 0.000 0.457 96 I N 4.734 125.161 120.570 -0.237 0.000 2.433 96 I HA 0.373 4.544 4.170 0.002 0.000 0.292 96 I C -0.529 175.367 176.117 -0.368 0.000 1.001 96 I CA -0.836 60.315 61.300 -0.248 0.000 1.119 96 I CB 2.149 40.043 38.000 -0.176 0.000 1.289 96 I HN 0.516 nan 8.210 nan 0.000 0.438 97 M N 5.781 125.157 119.600 -0.373 0.000 2.134 97 M HA 0.368 4.850 4.480 0.002 0.000 0.310 97 M C -1.070 175.042 176.300 -0.313 0.000 0.966 97 M CA -0.287 54.722 55.300 -0.486 0.000 0.922 97 M CB 1.425 33.695 32.600 -0.551 0.000 1.537 97 M HN 0.400 nan 8.290 nan 0.000 0.424 98 N N 2.816 121.339 118.700 -0.295 0.000 2.511 98 N HA 0.469 5.211 4.740 0.002 0.000 0.249 98 N C -1.469 173.919 175.510 -0.203 0.000 0.971 98 N CA -0.322 52.631 53.050 -0.161 0.000 0.938 98 N CB 1.027 39.465 38.487 -0.083 0.000 1.131 98 N HN 0.364 nan 8.380 nan 0.000 0.505 99 F N 0.974 120.901 119.950 -0.037 0.000 2.389 99 F HA 0.130 4.658 4.527 0.002 0.000 0.337 99 F C 2.039 177.818 175.800 -0.034 0.000 1.112 99 F CA -0.621 57.330 58.000 -0.082 0.000 1.192 99 F CB 0.890 39.856 39.000 -0.057 0.000 1.185 99 F HN 0.531 nan 8.300 nan 0.000 0.552 100 E N -0.002 120.270 120.200 0.120 0.000 2.401 100 E HA -0.207 4.144 4.350 0.002 0.000 0.199 100 E C 0.433 177.148 176.600 0.190 0.000 1.023 100 E CA 1.369 57.850 56.400 0.136 0.000 0.859 100 E CB -0.408 29.365 29.700 0.122 0.000 0.780 100 E HN 0.683 nan 8.360 nan 0.000 0.523 101 D N -0.572 120.001 120.400 0.289 0.000 2.388 101 D HA 0.134 4.775 4.640 0.002 0.000 0.221 101 D C 1.250 177.635 176.300 0.142 0.000 1.133 101 D CA 0.282 54.420 54.000 0.230 0.000 0.831 101 D CB 0.561 41.537 40.800 0.294 0.000 0.962 101 D HN 0.313 nan 8.370 nan 0.000 0.502 102 G N -0.137 108.733 108.800 0.117 0.000 2.254 102 G HA2 -0.163 3.798 3.960 0.002 0.000 0.225 102 G HA3 -0.163 3.798 3.960 0.002 0.000 0.225 102 G C 0.586 175.477 174.900 -0.014 0.000 1.003 102 G CA 0.016 45.144 45.100 0.046 0.000 0.622 102 G HN 0.801 nan 8.290 nan 0.000 0.507 103 A N -0.071 122.718 122.820 -0.053 0.000 2.483 103 A HA 0.641 4.962 4.320 0.002 0.000 0.238 103 A C 0.221 177.735 177.584 -0.117 0.000 1.070 103 A CA 0.943 52.773 52.037 -0.346 0.000 0.770 103 A CB 0.895 19.279 19.000 -1.027 0.000 1.008 103 A HN 1.302 nan 8.150 nan 0.000 0.497 104 V N 1.237 121.017 119.914 -0.224 0.000 2.760 104 V HA 0.447 4.569 4.120 0.002 0.000 0.309 104 V C -0.541 175.486 176.094 -0.112 0.000 1.077 104 V CA -0.542 61.706 62.300 -0.086 0.000 0.910 104 V CB 1.747 33.516 31.823 -0.090 0.000 1.008 104 V HN 1.102 nan 8.190 nan 0.000 0.424 105 C N 2.454 121.703 119.300 -0.084 0.000 2.626 105 C HA 0.851 5.313 4.460 0.002 0.000 0.310 105 C C 0.216 175.033 174.990 -0.289 0.000 1.191 105 C CA -0.714 58.174 59.018 -0.217 0.000 1.517 105 C CB 1.793 29.409 27.740 -0.207 0.000 2.102 105 C HN 0.969 nan 8.230 nan 0.000 0.479 106 T N -0.154 114.198 114.554 -0.338 0.000 2.812 106 T HA 0.768 5.119 4.350 0.002 0.000 0.282 106 T C -0.904 173.613 174.700 -0.306 0.000 0.990 106 T CA -0.498 61.447 62.100 -0.259 0.000 0.960 106 T CB 1.125 69.888 68.868 -0.176 0.000 0.948 106 T HN 0.474 nan 8.240 nan 0.000 0.438 107 V N 2.852 122.644 119.914 -0.203 0.000 2.588 107 V HA 0.765 4.887 4.120 0.002 0.000 0.304 107 V C -0.028 175.975 176.094 -0.151 0.000 1.042 107 V CA -0.927 61.293 62.300 -0.133 0.000 0.877 107 V CB 1.957 33.817 31.823 0.061 0.000 0.996 107 V HN 1.190 nan 8.190 nan 0.000 0.425 108 S N 3.189 118.739 115.700 -0.249 0.000 2.482 108 S HA 0.778 5.249 4.470 0.002 0.000 0.303 108 S C -0.820 173.426 174.600 -0.591 0.000 1.091 108 S CA -0.769 57.213 58.200 -0.363 0.000 1.057 108 S CB 1.819 64.890 63.200 -0.215 0.000 1.031 108 S HN 0.871 nan 8.310 nan 0.000 0.485 109 N N 0.690 118.846 118.700 -0.907 0.000 2.262 109 N HA 0.459 5.200 4.740 0.002 0.000 0.295 109 N C -2.308 172.832 175.510 -0.617 0.000 1.161 109 N CA -0.555 51.910 53.050 -0.975 0.000 0.767 109 N CB 2.203 39.450 38.487 -2.068 0.000 1.499 109 N HN 0.760 nan 8.380 nan 0.000 0.476 110 D N 1.460 121.650 120.400 -0.350 0.000 2.788 110 D HA 0.279 4.920 4.640 0.002 0.000 0.247 110 D C -1.416 174.838 176.300 -0.076 0.000 1.236 110 D CA -0.308 53.563 54.000 -0.216 0.000 0.898 110 D CB 1.534 42.275 40.800 -0.097 0.000 1.401 110 D HN 0.450 nan 8.370 nan 0.000 0.549 111 S N 1.751 117.328 115.700 -0.206 0.000 2.456 111 S HA 0.520 4.992 4.470 0.002 0.000 0.316 111 S C -0.175 174.588 174.600 0.272 0.000 1.089 111 S CA -0.668 57.593 58.200 0.102 0.000 1.101 111 S CB 1.406 64.511 63.200 -0.158 0.000 0.995 111 S HN 0.546 nan 8.310 nan 0.000 0.468 112 S N 2.907 118.878 115.700 0.452 0.000 2.677 112 S HA 0.834 5.305 4.470 0.002 0.000 0.304 112 S C -0.688 174.299 174.600 0.645 0.000 1.108 112 S CA -0.841 57.645 58.200 0.476 0.000 0.944 112 S CB 1.359 64.731 63.200 0.287 0.000 1.127 112 S HN 0.680 nan 8.310 nan 0.000 0.511 113 I N 0.153 121.046 120.570 0.540 0.000 2.686 113 I HA 0.457 4.628 4.170 0.002 0.000 0.295 113 I C -1.603 174.613 176.117 0.166 0.000 1.114 113 I CA -0.569 60.933 61.300 0.337 0.000 1.038 113 I CB 2.015 40.200 38.000 0.308 0.000 1.238 113 I HN 0.780 nan 8.210 nan 0.000 0.420 114 Q N 5.508 125.340 119.800 0.054 0.000 2.589 114 Q HA 0.392 4.733 4.340 0.002 0.000 0.245 114 Q C 0.156 176.143 176.000 -0.022 0.000 0.931 114 Q CA 0.104 55.929 55.803 0.037 0.000 0.730 114 Q CB 1.851 30.625 28.738 0.061 0.000 1.315 114 Q HN 1.060 nan 8.270 nan 0.000 0.469 115 G N 3.187 111.967 108.800 -0.034 0.000 2.574 115 G HA2 -0.413 3.548 3.960 0.002 0.000 0.301 115 G HA3 -0.413 3.548 3.960 0.002 0.000 0.301 115 G C 0.365 175.190 174.900 -0.125 0.000 1.166 115 G CA 0.513 45.580 45.100 -0.056 0.000 0.971 115 G HN 0.653 nan 8.290 nan 0.000 0.542 116 N N 0.229 118.863 118.700 -0.110 0.000 2.268 116 N HA 0.269 5.011 4.740 0.002 0.000 0.204 116 N C -0.165 175.242 175.510 -0.172 0.000 1.124 116 N CA 0.445 53.409 53.050 -0.143 0.000 0.838 116 N CB -0.012 38.436 38.487 -0.066 0.000 0.994 116 N HN 0.654 nan 8.380 nan 0.000 0.489 117 C N 0.842 120.035 119.300 -0.178 0.000 2.441 117 C HA 0.552 5.013 4.460 0.002 0.000 0.318 117 C C -0.879 174.038 174.990 -0.120 0.000 1.222 117 C CA -0.816 58.137 59.018 -0.108 0.000 1.474 117 C CB -0.324 27.410 27.740 -0.011 0.000 2.125 117 C HN 0.139 nan 8.230 nan 0.000 0.479 118 F N 3.282 123.254 119.950 0.037 0.000 2.385 118 F HA 0.513 5.040 4.527 0.001 0.000 0.336 118 F C 0.983 176.674 175.800 -0.182 0.000 1.100 118 F CA 0.014 57.979 58.000 -0.058 0.000 1.116 118 F CB 1.758 40.690 39.000 -0.114 0.000 1.166 118 F HN 0.463 nan 8.300 nan 0.000 0.511 119 T N 3.491 118.127 114.554 0.136 0.000 2.786 119 T HA 0.429 4.780 4.350 0.002 0.000 0.283 119 T C -1.406 173.392 174.700 0.163 0.000 0.992 119 T CA -0.475 61.683 62.100 0.096 0.000 0.954 119 T CB 0.319 69.345 68.868 0.264 0.000 0.934 119 T HN 0.126 nan 8.240 nan 0.000 0.440 120 Y N 2.065 122.485 120.300 0.200 0.000 2.334 120 Y HA 0.435 4.986 4.550 0.002 0.000 0.336 120 Y C 0.301 176.231 175.900 0.050 0.000 0.960 120 Y CA -1.423 56.752 58.100 0.125 0.000 1.164 120 Y CB 0.551 39.075 38.460 0.107 0.000 1.155 120 Y HN 0.643 nan 8.280 nan 0.000 0.478 121 H N 1.515 120.724 119.070 0.233 0.000 2.519 121 H HA 0.699 5.255 4.556 -0.000 0.000 0.316 121 H C -0.831 174.513 175.328 0.026 0.000 1.065 121 H CA -0.621 55.523 56.048 0.160 0.000 1.264 121 H CB 1.184 30.996 29.762 0.085 0.000 1.413 121 H HN 0.396 nan 8.280 nan 0.000 0.465 122 V N 4.054 124.044 119.914 0.127 0.000 2.656 122 V HA 0.376 4.497 4.120 0.002 0.000 0.307 122 V C -0.390 175.734 176.094 0.051 0.000 1.051 122 V CA -1.040 61.272 62.300 0.020 0.000 0.893 122 V CB 2.000 33.860 31.823 0.063 0.000 0.999 122 V HN 0.605 nan 8.190 nan 0.000 0.426 123 K N 3.432 123.831 120.400 -0.002 0.000 2.450 123 K HA 0.526 4.847 4.320 0.002 0.000 0.257 123 K C -1.526 175.118 176.600 0.074 0.000 0.953 123 K CA -0.321 55.980 56.287 0.022 0.000 0.844 123 K CB 2.295 34.782 32.500 -0.021 0.000 1.103 123 K HN 0.616 nan 8.250 nan 0.000 0.429 124 F N 1.450 121.382 119.950 -0.031 0.000 2.444 124 F HA 0.322 4.849 4.527 0.001 0.000 0.342 124 F C -0.240 175.587 175.800 0.044 0.000 1.121 124 F CA -0.483 57.546 58.000 0.049 0.000 0.997 124 F CB 1.653 40.773 39.000 0.199 0.000 1.130 124 F HN 0.301 nan 8.300 nan 0.000 0.454 125 S N 4.376 119.892 115.700 -0.307 0.000 2.707 125 S HA 0.778 5.250 4.470 0.002 0.000 0.312 125 S C -0.563 173.880 174.600 -0.261 0.000 1.116 125 S CA -0.268 57.852 58.200 -0.132 0.000 1.078 125 S CB 0.485 63.623 63.200 -0.105 0.000 0.997 125 S HN 1.094 nan 8.310 nan 0.000 0.477 126 G N 3.683 112.510 108.800 0.046 0.000 2.617 126 G HA2 0.722 4.684 3.960 0.002 0.000 0.306 126 G HA3 0.722 4.684 3.960 0.002 0.000 0.306 126 G C -1.328 173.698 174.900 0.209 0.000 1.360 126 G CA -0.728 44.470 45.100 0.164 0.000 0.983 126 G HN 0.952 nan 8.290 nan 0.000 0.496 127 L N -0.893 120.339 121.223 0.014 0.000 2.654 127 L HA 0.771 5.112 4.340 0.002 0.000 0.257 127 L C 0.094 176.845 176.870 -0.198 0.000 1.093 127 L CA -1.317 53.528 54.840 0.009 0.000 0.903 127 L CB 0.964 43.036 42.059 0.020 0.000 1.520 127 L HN 0.391 nan 8.230 nan 0.000 0.402 128 N N -1.160 117.496 118.700 -0.074 0.000 2.747 128 N HA -0.215 4.526 4.740 0.002 0.000 0.249 128 N C -1.076 174.345 175.510 -0.148 0.000 1.107 128 N CA 0.901 53.893 53.050 -0.096 0.000 0.707 128 N CB -1.586 36.832 38.487 -0.114 0.000 1.054 128 N HN 0.576 nan 8.380 nan 0.000 0.555 129 F N 1.021 120.963 119.950 -0.014 0.000 2.438 129 F HA 0.288 4.816 4.527 0.002 0.000 0.360 129 F C -1.459 174.322 175.800 -0.032 0.000 1.118 129 F CA -2.023 55.948 58.000 -0.047 0.000 1.164 129 F CB 0.558 39.500 39.000 -0.097 0.000 1.131 129 F HN -0.136 nan 8.300 nan 0.000 0.527 130 P HA -0.061 nan 4.420 nan 0.000 0.262 130 P C -1.725 175.607 177.300 0.054 0.000 1.182 130 P CA -0.768 62.374 63.100 0.069 0.000 0.761 130 P CB 0.249 31.977 31.700 0.045 0.000 0.795 131 P HA -0.211 nan 4.420 nan 0.000 0.217 131 P C 0.374 177.671 177.300 -0.005 0.000 1.148 131 P CA 1.643 64.756 63.100 0.022 0.000 0.828 131 P CB 0.140 31.853 31.700 0.023 0.000 0.783 132 N N -0.386 118.308 118.700 -0.010 0.000 2.251 132 N HA 0.112 4.853 4.740 0.002 0.000 0.217 132 N C 1.100 176.578 175.510 -0.054 0.000 1.124 132 N CA 0.160 53.193 53.050 -0.029 0.000 0.843 132 N CB 0.400 38.875 38.487 -0.020 0.000 1.024 132 N HN 0.145 nan 8.380 nan 0.000 0.501 133 G N 1.189 109.951 108.800 -0.063 0.000 2.580 133 G HA2 0.242 4.204 3.960 0.002 0.000 0.278 133 G HA3 0.242 4.204 3.960 0.002 0.000 0.278 133 G C -1.531 173.244 174.900 -0.209 0.000 1.212 133 G CA -0.910 44.114 45.100 -0.127 0.000 0.939 133 G HN -0.089 nan 8.290 nan 0.000 0.513 134 P HA -0.076 nan 4.420 nan 0.000 0.218 134 P C 1.936 179.039 177.300 -0.328 0.000 1.148 134 P CA 0.419 63.288 63.100 -0.386 0.000 0.822 134 P CB 0.158 31.484 31.700 -0.624 0.000 0.784 135 V N -0.915 118.790 119.914 -0.348 0.000 2.255 135 V HA -0.195 3.927 4.120 0.002 0.000 0.243 135 V C 2.232 178.183 176.094 -0.239 0.000 1.038 135 V CA 1.684 63.790 62.300 -0.323 0.000 1.008 135 V CB -1.040 30.463 31.823 -0.535 0.000 0.645 135 V HN 0.070 nan 8.190 nan 0.000 0.449 136 M N -0.469 119.023 119.600 -0.179 0.000 2.476 136 M HA -0.030 4.452 4.480 0.002 0.000 0.262 136 M C 1.796 178.035 176.300 -0.102 0.000 1.079 136 M CA 1.180 56.418 55.300 -0.104 0.000 1.104 136 M CB -0.938 31.634 32.600 -0.047 0.000 1.409 136 M HN 0.347 nan 8.290 nan 0.000 0.467 137 Q N 0.499 120.226 119.800 -0.123 0.000 2.319 137 Q HA 0.124 4.465 4.340 0.002 0.000 0.202 137 Q C -0.084 175.839 176.000 -0.128 0.000 0.896 137 Q CA 0.014 55.751 55.803 -0.110 0.000 0.942 137 Q CB 0.289 28.965 28.738 -0.104 0.000 1.083 137 Q HN 0.455 nan 8.270 nan 0.000 0.510 138 K N 0.961 121.265 120.400 -0.161 0.000 3.257 138 K HA -0.167 4.154 4.320 0.002 0.000 0.270 138 K C 0.284 176.786 176.600 -0.163 0.000 0.984 138 K CA 0.300 56.477 56.287 -0.184 0.000 0.739 138 K CB -0.496 31.895 32.500 -0.182 0.000 1.351 138 K HN -0.028 nan 8.250 nan 0.000 0.463 139 K N 0.097 120.396 120.400 -0.167 0.000 2.399 139 K HA 0.030 4.352 4.320 0.002 0.000 0.204 139 K C 0.598 177.111 176.600 -0.145 0.000 1.023 139 K CA 0.448 56.651 56.287 -0.141 0.000 1.127 139 K CB 0.809 33.227 32.500 -0.137 0.000 0.856 139 K HN 0.547 nan 8.250 nan 0.000 0.514 140 T N -1.031 113.421 114.554 -0.170 0.000 2.913 140 T HA 0.316 4.667 4.350 0.002 0.000 0.287 140 T C 0.365 174.977 174.700 -0.146 0.000 1.008 140 T CA -0.572 61.430 62.100 -0.163 0.000 1.067 140 T CB 1.408 70.158 68.868 -0.197 0.000 0.996 140 T HN 0.036 nan 8.240 nan 0.000 0.513 141 Q N 1.111 120.836 119.800 -0.124 0.000 2.506 141 Q HA 0.475 4.816 4.340 0.002 0.000 0.380 141 Q C 0.442 176.413 176.000 -0.048 0.000 0.867 141 Q CA -0.724 55.037 55.803 -0.070 0.000 1.093 141 Q CB 0.833 29.545 28.738 -0.042 0.000 1.388 141 Q HN 1.315 nan 8.270 nan 0.000 0.400 142 G N 0.574 109.313 108.800 -0.100 0.000 2.730 142 G HA2 -0.216 3.746 3.960 0.002 0.000 0.686 142 G HA3 -0.216 3.746 3.960 0.002 0.000 0.686 142 G C -1.194 173.655 174.900 -0.086 0.000 1.343 142 G CA -1.082 43.994 45.100 -0.039 0.000 0.826 142 G HN 0.288 nan 8.290 nan 0.000 0.582 143 W N 0.894 122.252 121.300 0.096 0.000 2.316 143 W HA 0.584 5.245 4.660 0.001 0.000 0.321 143 W C 0.865 177.424 176.519 0.067 0.000 1.203 143 W CA -0.596 56.795 57.345 0.076 0.000 1.214 143 W CB 0.783 30.258 29.460 0.025 0.000 1.169 143 W HN 0.505 nan 8.180 nan 0.000 0.561 144 E N 3.772 124.167 120.200 0.324 0.000 2.390 144 E HA 0.096 4.447 4.350 0.002 0.000 0.261 144 E C -1.845 174.849 176.600 0.157 0.000 1.076 144 E CA -1.414 55.113 56.400 0.212 0.000 0.905 144 E CB -0.074 29.736 29.700 0.183 0.000 0.984 144 E HN 0.082 nan 8.360 nan 0.000 0.427 145 P HA -0.047 nan 4.420 nan 0.000 0.267 145 P C -0.445 176.862 177.300 0.012 0.000 1.200 145 P CA 0.128 63.257 63.100 0.049 0.000 0.772 145 P CB 0.661 32.383 31.700 0.037 0.000 0.855 146 S N 0.270 115.948 115.700 -0.037 0.000 2.715 146 S HA 0.650 5.122 4.470 0.002 0.000 0.307 146 S C -0.607 173.957 174.600 -0.061 0.000 1.119 146 S CA -0.818 57.340 58.200 -0.069 0.000 0.937 146 S CB 1.574 64.671 63.200 -0.172 0.000 1.150 146 S HN 0.425 nan 8.310 nan 0.000 0.521 147 S N 0.240 115.913 115.700 -0.045 0.000 2.789 147 S HA 0.330 4.801 4.470 0.002 0.000 0.286 147 S C -1.172 173.438 174.600 0.017 0.000 1.153 147 S CA -0.500 57.697 58.200 -0.005 0.000 1.084 147 S CB 0.583 63.785 63.200 0.002 0.000 1.036 147 S HN 0.766 nan 8.310 nan 0.000 0.484 148 E N 3.690 123.877 120.200 -0.023 0.000 2.167 148 E HA 0.223 4.574 4.350 0.002 0.000 0.284 148 E C -0.068 176.447 176.600 -0.142 0.000 1.016 148 E CA -0.730 55.618 56.400 -0.088 0.000 0.817 148 E CB 0.591 30.214 29.700 -0.129 0.000 1.080 148 E HN 0.454 nan 8.360 nan 0.000 0.397 149 R N 5.518 125.890 120.500 -0.214 0.000 2.267 149 R HA 0.232 4.574 4.340 0.002 0.000 0.319 149 R C -1.264 174.717 176.300 -0.533 0.000 1.067 149 R CA -0.121 55.638 56.100 -0.568 0.000 0.936 149 R CB -0.219 29.865 30.300 -0.360 0.000 1.006 149 R HN 0.568 nan 8.270 nan 0.000 0.452 150 L N 6.685 127.436 121.223 -0.787 0.000 2.365 150 L HA 0.622 4.963 4.340 0.002 0.000 0.273 150 L C -0.454 176.151 176.870 -0.442 0.000 1.000 150 L CA -0.883 53.607 54.840 -0.585 0.000 0.819 150 L CB 1.570 43.165 42.059 -0.773 0.000 1.284 150 L HN 0.604 nan 8.230 nan 0.000 0.418 151 F N 0.776 120.517 119.950 -0.348 0.000 2.686 151 F HA 0.936 5.465 4.527 0.003 0.000 0.311 151 F C -0.908 174.842 175.800 -0.084 0.000 1.128 151 F CA -1.193 56.722 58.000 -0.141 0.000 0.946 151 F CB 1.398 40.390 39.000 -0.014 0.000 1.336 151 F HN 0.434 nan 8.300 nan 0.000 0.457 152 A N 2.126 124.916 122.820 -0.049 0.000 2.301 152 A HA 0.860 5.182 4.320 0.002 0.000 0.312 152 A C -0.698 176.837 177.584 -0.082 0.000 1.182 152 A CA -0.803 51.135 52.037 -0.165 0.000 0.826 152 A CB 1.054 20.039 19.000 -0.025 0.000 1.134 152 A HN 0.972 nan 8.150 nan 0.000 0.501 153 R N 1.604 122.000 120.500 -0.173 0.000 2.522 153 R HA 0.469 4.810 4.340 0.002 0.000 0.273 153 R C 0.380 176.652 176.300 -0.048 0.000 1.133 153 R CA 0.371 56.444 56.100 -0.045 0.000 0.969 153 R CB 1.088 31.383 30.300 -0.007 0.000 1.235 153 R HN 2.026 nan 8.270 nan 0.000 0.433 154 G N 2.160 110.962 108.800 0.003 0.000 2.321 154 G HA2 -0.218 3.743 3.960 0.002 0.000 0.287 154 G HA3 -0.218 3.743 3.960 0.002 0.000 0.287 154 G C 0.828 175.736 174.900 0.014 0.000 1.018 154 G CA 0.846 45.951 45.100 0.008 0.000 0.855 154 G HN 1.718 nan 8.290 nan 0.000 0.507 155 G N -2.188 106.626 108.800 0.024 0.000 2.184 155 G HA2 -0.253 3.709 3.960 0.002 0.000 0.264 155 G HA3 -0.253 3.709 3.960 0.002 0.000 0.264 155 G C 0.375 175.341 174.900 0.110 0.000 0.975 155 G CA 1.223 46.366 45.100 0.072 0.000 0.642 155 G HN 1.103 nan 8.290 nan 0.000 0.536 156 M N -0.716 118.871 119.600 -0.023 0.000 2.705 156 M HA 0.780 5.261 4.480 0.002 0.000 0.311 156 M C -0.464 175.576 176.300 -0.433 0.000 1.214 156 M CA -1.103 54.118 55.300 -0.132 0.000 0.920 156 M CB 2.033 34.577 32.600 -0.093 0.000 1.687 156 M HN 0.098 nan 8.290 nan 0.000 0.481 157 L N 2.094 122.932 121.223 -0.641 0.000 2.325 157 L HA 0.623 4.964 4.340 0.002 0.000 0.281 157 L C -1.438 175.216 176.870 -0.361 0.000 1.004 157 L CA -0.103 54.355 54.840 -0.636 0.000 0.823 157 L CB 0.984 42.500 42.059 -0.904 0.000 1.236 157 L HN 0.550 nan 8.230 nan 0.000 0.415 158 I N 4.426 124.653 120.570 -0.572 0.000 2.404 158 I HA 0.602 4.773 4.170 0.002 0.000 0.293 158 I C 0.451 176.385 176.117 -0.306 0.000 0.992 158 I CA -0.558 60.456 61.300 -0.476 0.000 1.149 158 I CB 1.843 39.459 38.000 -0.640 0.000 1.315 158 I HN 0.740 nan 8.210 nan 0.000 0.446 159 G N 5.146 113.853 108.800 -0.156 0.000 2.470 159 G HA2 0.465 4.426 3.960 0.002 0.000 0.320 159 G HA3 0.465 4.426 3.960 0.002 0.000 0.320 159 G C -0.983 173.845 174.900 -0.121 0.000 1.245 159 G CA -0.569 44.474 45.100 -0.096 0.000 0.935 159 G HN 0.595 nan 8.290 nan 0.000 0.476 160 N N 1.719 120.335 118.700 -0.140 0.000 2.342 160 N HA 0.354 5.095 4.740 0.002 0.000 0.293 160 N C -1.362 173.994 175.510 -0.258 0.000 1.026 160 N CA -0.665 52.267 53.050 -0.197 0.000 0.857 160 N CB 2.500 40.866 38.487 -0.201 0.000 1.256 160 N HN 0.454 nan 8.380 nan 0.000 0.484 161 N N 1.508 120.032 118.700 -0.295 0.000 2.336 161 N HA 0.338 5.080 4.740 0.002 0.000 0.290 161 N C -1.659 173.647 175.510 -0.341 0.000 1.058 161 N CA -0.439 52.436 53.050 -0.292 0.000 0.865 161 N CB 1.186 39.524 38.487 -0.248 0.000 1.581 161 N HN 0.329 nan 8.380 nan 0.000 0.480 162 F N 3.533 123.438 119.950 -0.075 0.000 2.384 162 F HA 0.355 4.884 4.527 0.002 0.000 0.359 162 F C 0.988 176.726 175.800 -0.103 0.000 1.143 162 F CA -0.561 57.399 58.000 -0.066 0.000 1.216 162 F CB 0.438 39.413 39.000 -0.042 0.000 1.512 162 F HN 0.154 nan 8.300 nan 0.000 0.573 163 M N 2.291 121.885 119.600 -0.010 0.000 2.227 163 M HA 0.658 5.139 4.480 0.002 0.000 0.316 163 M C -0.064 176.346 176.300 0.184 0.000 1.144 163 M CA -0.366 54.907 55.300 -0.046 0.000 1.121 163 M CB 1.467 33.795 32.600 -0.452 0.000 1.440 163 M HN 0.459 nan 8.290 nan 0.000 0.473 164 A N 2.255 125.275 122.820 0.333 0.000 2.491 164 A HA 0.665 4.986 4.320 0.002 0.000 0.293 164 A C -1.390 176.384 177.584 0.315 0.000 1.047 164 A CA -0.686 51.521 52.037 0.283 0.000 0.735 164 A CB 1.144 20.209 19.000 0.109 0.000 1.281 164 A HN 0.783 nan 8.150 nan 0.000 0.398 165 L N 2.498 123.800 121.223 0.132 0.000 2.276 165 L HA 0.365 4.707 4.340 0.002 0.000 0.286 165 L C 0.328 177.232 176.870 0.057 0.000 1.061 165 L CA -0.477 54.301 54.840 -0.104 0.000 0.807 165 L CB 1.495 43.396 42.059 -0.264 0.000 1.177 165 L HN 0.694 nan 8.230 nan 0.000 0.429 166 K N 4.390 124.778 120.400 -0.020 0.000 2.379 166 K HA 0.339 4.661 4.320 0.002 0.000 0.284 166 K C -0.714 175.811 176.600 -0.126 0.000 1.044 166 K CA -0.126 56.085 56.287 -0.127 0.000 0.974 166 K CB 0.688 33.139 32.500 -0.081 0.000 0.962 166 K HN 0.434 nan 8.250 nan 0.000 0.474 167 L N 2.293 123.421 121.223 -0.158 0.000 2.343 167 L HA 0.205 4.546 4.340 0.002 0.000 0.275 167 L C 0.594 177.404 176.870 -0.100 0.000 1.056 167 L CA -0.583 54.192 54.840 -0.108 0.000 0.804 167 L CB 1.236 43.248 42.059 -0.079 0.000 1.203 167 L HN 0.636 nan 8.230 nan 0.000 0.440 168 E N 1.648 121.798 120.200 -0.084 0.000 2.406 168 E HA 0.162 4.513 4.350 0.002 0.000 0.258 168 E C 0.774 177.340 176.600 -0.056 0.000 1.043 168 E CA 0.858 57.220 56.400 -0.064 0.000 0.929 168 E CB 0.186 29.849 29.700 -0.062 0.000 0.969 168 E HN 0.800 nan 8.360 nan 0.000 0.462 169 G N 2.885 111.656 108.800 -0.049 0.000 2.144 169 G HA2 -0.112 3.849 3.960 0.002 0.000 0.218 169 G HA3 -0.112 3.849 3.960 0.002 0.000 0.218 169 G C 0.449 175.322 174.900 -0.044 0.000 0.988 169 G CA -0.257 44.819 45.100 -0.039 0.000 0.659 169 G HN 1.358 nan 8.290 nan 0.000 0.522 170 G N -1.732 107.028 108.800 -0.066 0.000 2.663 170 G HA2 0.559 4.520 3.960 0.002 0.000 0.686 170 G HA3 0.559 4.520 3.960 0.002 0.000 0.686 170 G C 1.004 175.843 174.900 -0.102 0.000 1.246 170 G CA 0.990 46.041 45.100 -0.081 0.000 0.795 170 G HN 2.654 nan 8.290 nan 0.000 0.627 171 G N -0.233 108.481 108.800 -0.144 0.000 2.592 171 G HA2 0.487 4.448 3.960 0.002 0.000 0.684 171 G HA3 0.487 4.448 3.960 0.002 0.000 0.684 171 G C -0.736 173.991 174.900 -0.288 0.000 1.291 171 G CA 0.490 45.529 45.100 -0.102 0.000 0.891 171 G HN 2.075 nan 8.290 nan 0.000 0.544 172 H N -1.642 117.470 119.070 0.070 0.000 2.895 172 H HA 0.600 5.157 4.556 0.002 0.000 0.373 172 H C -1.301 174.137 175.328 0.183 0.000 1.174 172 H CA -0.456 55.653 56.048 0.102 0.000 1.144 172 H CB 1.999 31.809 29.762 0.081 0.000 1.793 172 H HN 0.735 nan 8.280 nan 0.000 0.551 173 Y N 3.279 123.685 120.300 0.176 0.000 2.388 173 Y HA 0.379 4.930 4.550 0.002 0.000 0.328 173 Y C -1.391 174.649 175.900 0.233 0.000 0.963 173 Y CA -1.113 57.086 58.100 0.165 0.000 1.240 173 Y CB 0.133 38.657 38.460 0.106 0.000 1.118 173 Y HN 0.482 nan 8.280 nan 0.000 0.484 174 L N 5.620 126.869 121.223 0.043 0.000 2.417 174 L HA 0.453 4.794 4.340 0.002 0.000 0.268 174 L C -0.142 176.654 176.870 -0.124 0.000 1.158 174 L CA -0.542 54.298 54.840 -0.000 0.000 0.819 174 L CB 0.900 42.987 42.059 0.047 0.000 1.112 174 L HN 0.752 nan 8.230 nan 0.000 0.458 175 C N 2.626 121.908 119.300 -0.031 0.000 2.832 175 C HA 0.253 4.715 4.460 0.002 0.000 0.383 175 C C -0.362 174.647 174.990 0.032 0.000 1.046 175 C CA -0.678 58.237 59.018 -0.171 0.000 1.242 175 C CB 1.245 28.747 27.740 -0.395 0.000 1.693 175 C HN 0.950 nan 8.230 nan 0.000 0.497 176 E N 4.041 124.245 120.200 0.007 0.000 2.227 176 E HA 0.554 4.905 4.350 0.002 0.000 0.282 176 E C -1.374 175.275 176.600 0.082 0.000 1.015 176 E CA -0.284 56.149 56.400 0.055 0.000 0.823 176 E CB 0.660 30.378 29.700 0.031 0.000 1.081 176 E HN 0.528 nan 8.360 nan 0.000 0.396 177 F N 3.532 123.321 119.950 -0.268 0.000 2.443 177 F HA 0.402 4.930 4.527 0.002 0.000 0.335 177 F C 0.223 175.866 175.800 -0.261 0.000 1.104 177 F CA -0.740 57.099 58.000 -0.268 0.000 1.013 177 F CB 1.667 40.494 39.000 -0.289 0.000 1.136 177 F HN 0.332 nan 8.300 nan 0.000 0.470 178 K N 2.548 122.863 120.400 -0.141 0.000 2.578 178 K HA 0.514 4.835 4.320 0.002 0.000 0.250 178 K C -1.575 174.898 176.600 -0.211 0.000 0.955 178 K CA -0.319 55.874 56.287 -0.157 0.000 0.825 178 K CB 1.305 33.720 32.500 -0.142 0.000 1.151 178 K HN 0.694 nan 8.250 nan 0.000 0.432 179 T N 2.254 116.650 114.554 -0.263 0.000 2.824 179 T HA 0.300 4.651 4.350 0.002 0.000 0.282 179 T C -0.727 173.620 174.700 -0.589 0.000 0.993 179 T CA -0.520 61.316 62.100 -0.439 0.000 0.967 179 T CB 1.685 70.177 68.868 -0.628 0.000 0.960 179 T HN 0.391 nan 8.240 nan 0.000 0.441 180 T N 3.514 117.781 114.554 -0.478 0.000 2.756 180 T HA 0.440 4.792 4.350 0.002 0.000 0.290 180 T C -0.917 173.575 174.700 -0.347 0.000 0.985 180 T CA -0.454 61.420 62.100 -0.376 0.000 0.955 180 T CB 0.086 68.845 68.868 -0.182 0.000 0.930 180 T HN 0.397 nan 8.240 nan 0.000 0.451 181 Y N 2.449 122.751 120.300 0.003 0.000 2.326 181 Y HA 0.430 4.981 4.550 0.002 0.000 0.337 181 Y C 0.818 176.851 175.900 0.222 0.000 1.023 181 Y CA -0.929 57.285 58.100 0.189 0.000 1.143 181 Y CB 0.911 39.414 38.460 0.072 0.000 1.183 181 Y HN 0.343 nan 8.280 nan 0.000 0.485 182 K N 2.889 123.577 120.400 0.480 0.000 2.521 182 K HA 0.664 4.985 4.320 0.002 0.000 0.248 182 K C -0.518 176.304 176.600 0.370 0.000 0.978 182 K CA -0.654 55.847 56.287 0.357 0.000 0.947 182 K CB 1.462 34.071 32.500 0.181 0.000 1.165 182 K HN 0.742 nan 8.250 nan 0.000 0.445 183 A N 2.503 125.510 122.820 0.311 0.000 2.462 183 A HA 0.074 4.396 4.320 0.002 0.000 0.243 183 A C 0.525 178.118 177.584 0.015 0.000 1.076 183 A CA -0.067 51.979 52.037 0.015 0.000 0.773 183 A CB 0.250 18.998 19.000 -0.420 0.000 1.010 183 A HN 0.772 nan 8.150 nan 0.000 0.493 184 K N 0.313 120.696 120.400 -0.030 0.000 2.505 184 K HA 0.020 4.342 4.320 0.002 0.000 0.192 184 K C 0.116 176.687 176.600 -0.049 0.000 1.025 184 K CA 0.788 57.055 56.287 -0.034 0.000 1.086 184 K CB -0.184 32.285 32.500 -0.052 0.000 0.840 184 K HN 0.743 nan 8.250 nan 0.000 0.514 185 K N -0.510 119.845 120.400 -0.074 0.000 2.562 185 K HA 0.346 4.668 4.320 0.002 0.000 0.267 185 K C -3.289 173.261 176.600 -0.082 0.000 0.938 185 K CA -1.975 54.272 56.287 -0.066 0.000 0.840 185 K CB 1.377 33.835 32.500 -0.069 0.000 1.390 185 K HN -0.351 nan 8.250 nan 0.000 0.428 186 P HA -0.013 nan 4.420 nan 0.000 0.264 186 P C -0.705 176.548 177.300 -0.078 0.000 1.193 186 P CA -0.412 62.662 63.100 -0.043 0.000 0.763 186 P CB 0.758 32.447 31.700 -0.019 0.000 0.810 187 V N 0.257 120.115 119.914 -0.093 0.000 3.158 187 V HA 0.527 4.648 4.120 0.002 0.000 0.311 187 V C -0.354 175.712 176.094 -0.048 0.000 1.181 187 V CA -1.351 60.874 62.300 -0.124 0.000 1.054 187 V CB 2.099 33.743 31.823 -0.297 0.000 1.085 187 V HN 0.268 nan 8.190 nan 0.000 0.446 188 K N 2.370 122.742 120.400 -0.047 0.000 2.349 188 K HA 0.317 4.638 4.320 0.002 0.000 0.289 188 K C -0.250 176.368 176.600 0.031 0.000 1.064 188 K CA -0.533 55.749 56.287 -0.009 0.000 0.947 188 K CB 0.460 32.946 32.500 -0.022 0.000 1.007 188 K HN 0.677 nan 8.250 nan 0.000 0.478 189 M N 6.087 125.725 119.600 0.063 0.000 2.238 189 M HA 0.187 4.668 4.480 0.002 0.000 0.347 189 M C -1.832 174.499 176.300 0.052 0.000 1.173 189 M CA -2.403 52.953 55.300 0.093 0.000 1.147 189 M CB -0.016 32.631 32.600 0.077 0.000 1.547 189 M HN 0.537 nan 8.290 nan 0.000 0.455 190 P HA 0.456 nan 4.420 nan 0.000 0.280 190 P C -0.185 177.167 177.300 0.087 0.000 1.272 190 P CA -0.377 62.730 63.100 0.012 0.000 0.819 190 P CB 1.001 32.662 31.700 -0.066 0.000 1.122 191 G N -0.843 108.019 108.800 0.104 0.000 2.537 191 G HA2 0.240 4.201 3.960 0.002 0.000 0.297 191 G HA3 0.240 4.201 3.960 0.002 0.000 0.297 191 G C -1.167 173.927 174.900 0.323 0.000 1.310 191 G CA -0.634 44.578 45.100 0.187 0.000 1.027 191 G HN 0.437 nan 8.290 nan 0.000 0.505 192 Y N 2.543 122.938 120.300 0.157 0.000 2.770 192 Y HA 0.190 4.741 4.550 0.002 0.000 0.342 192 Y C 1.021 177.003 175.900 0.136 0.000 1.221 192 Y CA 0.551 58.717 58.100 0.109 0.000 1.560 192 Y CB -0.436 38.052 38.460 0.046 0.000 1.213 192 Y HN 0.643 nan 8.280 nan 0.000 0.525 193 H N 3.215 122.110 119.070 -0.292 0.000 2.947 193 H HA 0.480 5.037 4.556 0.002 0.000 0.290 193 H C -1.898 173.132 175.328 -0.497 0.000 1.430 193 H CA -1.120 54.814 56.048 -0.189 0.000 1.189 193 H CB 0.974 30.736 29.762 -0.001 0.000 1.875 193 H HN 0.447 nan 8.280 nan 0.000 0.568 194 Y N -1.131 119.094 120.300 -0.125 0.000 2.581 194 Y HA 0.543 5.094 4.550 0.002 0.000 0.345 194 Y C -0.587 175.221 175.900 -0.154 0.000 1.036 194 Y CA -1.006 56.967 58.100 -0.211 0.000 1.042 194 Y CB 2.605 40.990 38.460 -0.125 0.000 1.289 194 Y HN 0.425 nan 8.280 nan 0.000 0.471 195 V N 2.623 122.525 119.914 -0.020 0.000 2.447 195 V HA 0.293 4.414 4.120 0.002 0.000 0.292 195 V C -1.101 174.959 176.094 -0.056 0.000 1.021 195 V CA -0.971 61.277 62.300 -0.087 0.000 0.850 195 V CB 1.462 33.198 31.823 -0.145 0.000 1.005 195 V HN 0.697 nan 8.190 nan 0.000 0.426 196 D N 4.803 125.172 120.400 -0.052 0.000 2.210 196 D HA 0.597 5.239 4.640 0.002 0.000 0.249 196 D C -0.094 176.175 176.300 -0.052 0.000 1.078 196 D CA -0.274 53.699 54.000 -0.046 0.000 0.875 196 D CB 1.971 42.748 40.800 -0.038 0.000 1.175 196 D HN 0.410 nan 8.370 nan 0.000 0.440 197 R N 1.047 121.515 120.500 -0.054 0.000 2.808 197 R HA 0.533 4.874 4.340 0.002 0.000 0.272 197 R C -0.802 175.484 176.300 -0.024 0.000 0.995 197 R CA -1.037 55.035 56.100 -0.047 0.000 0.917 197 R CB 2.011 32.262 30.300 -0.081 0.000 1.217 197 R HN 0.071 nan 8.270 nan 0.000 0.471 198 K N 2.102 122.503 120.400 0.002 0.000 2.637 198 K HA 0.343 4.665 4.320 0.002 0.000 0.248 198 K C -1.906 174.726 176.600 0.053 0.000 0.971 198 K CA -0.333 55.975 56.287 0.034 0.000 0.858 198 K CB 1.178 33.704 32.500 0.043 0.000 1.170 198 K HN 0.546 nan 8.250 nan 0.000 0.443 199 L N 4.005 125.275 121.223 0.079 0.000 2.280 199 L HA 0.573 4.914 4.340 0.002 0.000 0.287 199 L C -1.236 175.739 176.870 0.175 0.000 1.023 199 L CA -0.356 54.552 54.840 0.113 0.000 0.819 199 L CB 0.950 43.063 42.059 0.090 0.000 1.212 199 L HN 0.658 nan 8.230 nan 0.000 0.420 200 D N 4.267 124.762 120.400 0.157 0.000 2.375 200 D HA 0.250 4.891 4.640 0.002 0.000 0.247 200 D C -0.544 175.865 176.300 0.183 0.000 1.061 200 D CA -0.224 53.876 54.000 0.165 0.000 0.834 200 D CB 2.926 43.798 40.800 0.120 0.000 1.247 200 D HN 0.143 nan 8.370 nan 0.000 0.489 201 V N 2.636 122.679 119.914 0.216 0.000 2.387 201 V HA 0.048 4.169 4.120 0.002 0.000 0.260 201 V C 1.747 177.942 176.094 0.169 0.000 1.054 201 V CA 0.191 62.630 62.300 0.232 0.000 0.967 201 V CB 0.518 32.523 31.823 0.304 0.000 1.036 201 V HN 0.705 nan 8.190 nan 0.000 0.481 202 T N 1.124 115.748 114.554 0.116 0.000 3.067 202 T HA 0.100 4.452 4.350 0.002 0.000 0.261 202 T C 0.728 175.437 174.700 0.015 0.000 1.110 202 T CA 0.263 62.401 62.100 0.063 0.000 1.113 202 T CB 0.067 68.961 68.868 0.043 0.000 0.917 202 T HN 0.503 nan 8.240 nan 0.000 0.499 203 N N 0.616 119.320 118.700 0.007 0.000 3.043 203 N HA 0.380 5.122 4.740 0.002 0.000 0.243 203 N C -1.886 173.549 175.510 -0.125 0.000 1.347 203 N CA -0.548 52.433 53.050 -0.115 0.000 0.896 203 N CB 2.034 40.448 38.487 -0.122 0.000 1.501 203 N HN 0.717 nan 8.380 nan 0.000 0.504 204 H N -1.922 116.977 119.070 -0.284 0.000 2.951 204 H HA 0.423 4.980 4.556 0.002 0.000 0.292 204 H C -1.163 173.905 175.328 -0.433 0.000 1.412 204 H CA -0.987 54.784 56.048 -0.461 0.000 1.206 204 H CB -0.052 29.213 29.762 -0.829 0.000 1.862 204 H HN 0.544 nan 8.280 nan 0.000 0.502 205 N N 0.039 118.567 118.700 -0.286 0.000 2.476 205 N HA 0.235 4.977 4.740 0.002 0.000 0.287 205 N C 0.475 175.904 175.510 -0.134 0.000 1.262 205 N CA -0.767 52.151 53.050 -0.219 0.000 0.980 205 N CB 0.818 39.208 38.487 -0.162 0.000 1.163 205 N HN 0.757 nan 8.380 nan 0.000 0.592 206 K N -1.166 119.179 120.400 -0.092 0.000 2.113 206 K HA -0.173 4.148 4.320 0.002 0.000 0.208 206 K C -0.061 176.551 176.600 0.020 0.000 1.047 206 K CA 2.000 58.271 56.287 -0.026 0.000 0.928 206 K CB -0.327 32.157 32.500 -0.027 0.000 0.716 206 K HN 0.760 nan 8.250 nan 0.000 0.446 207 D N -1.781 118.617 120.400 -0.003 0.000 2.501 207 D HA -0.029 4.612 4.640 0.002 0.000 0.226 207 D C -0.523 175.833 176.300 0.093 0.000 1.198 207 D CA -0.592 53.437 54.000 0.048 0.000 0.830 207 D CB -0.379 40.417 40.800 -0.005 0.000 1.014 207 D HN 0.158 nan 8.370 nan 0.000 0.496 208 Y N 0.392 120.606 120.300 -0.143 0.000 3.978 208 Y HA -0.314 4.237 4.550 0.001 0.000 0.219 208 Y C 1.678 177.381 175.900 -0.328 0.000 1.153 208 Y CA 1.102 59.036 58.100 -0.276 0.000 1.718 208 Y CB -2.641 35.628 38.460 -0.318 0.000 1.541 208 Y HN 0.318 nan 8.280 nan 0.000 0.640 209 T N -5.372 109.103 114.554 -0.131 0.000 3.113 209 T HA 0.234 4.585 4.350 0.002 0.000 0.256 209 T C 0.669 175.262 174.700 -0.179 0.000 1.131 209 T CA 0.687 62.713 62.100 -0.124 0.000 1.074 209 T CB 0.491 69.320 68.868 -0.066 0.000 0.944 209 T HN 0.277 nan 8.240 nan 0.000 0.516 210 S N 0.126 115.679 115.700 -0.245 0.000 2.619 210 S HA 0.656 5.127 4.470 0.002 0.000 0.280 210 S C -1.256 173.140 174.600 -0.340 0.000 1.150 210 S CA -0.593 57.460 58.200 -0.246 0.000 0.978 210 S CB 1.526 64.624 63.200 -0.169 0.000 1.041 210 S HN 0.225 nan 8.310 nan 0.000 0.485 211 V N 3.267 122.962 119.914 -0.365 0.000 2.971 211 V HA 0.662 4.783 4.120 0.002 0.000 0.309 211 V C -0.943 175.059 176.094 -0.154 0.000 1.130 211 V CA -0.830 61.258 62.300 -0.354 0.000 0.964 211 V CB 2.179 33.539 31.823 -0.772 0.000 1.029 211 V HN 0.821 nan 8.190 nan 0.000 0.427 212 E N 1.960 122.121 120.200 -0.065 0.000 2.224 212 E HA 0.609 4.961 4.350 0.002 0.000 0.265 212 E C -1.135 175.511 176.600 0.077 0.000 0.878 212 E CA -0.348 56.051 56.400 -0.001 0.000 0.759 212 E CB 1.845 31.529 29.700 -0.027 0.000 1.164 212 E HN 0.674 nan 8.360 nan 0.000 0.414 213 Q N 2.045 121.915 119.800 0.116 0.000 2.377 213 Q HA 0.606 4.947 4.340 0.002 0.000 0.271 213 Q C -1.305 174.766 176.000 0.120 0.000 1.077 213 Q CA -1.031 54.870 55.803 0.163 0.000 0.820 213 Q CB 2.472 31.358 28.738 0.247 0.000 1.347 213 Q HN 0.616 nan 8.270 nan 0.000 0.444 214 C N 1.731 121.102 119.300 0.118 0.000 2.369 214 C HA 0.594 5.055 4.460 0.002 0.000 0.322 214 C C -0.928 174.118 174.990 0.093 0.000 1.258 214 C CA -0.050 59.022 59.018 0.089 0.000 1.487 214 C CB 0.810 28.596 27.740 0.075 0.000 2.165 214 C HN 0.974 nan 8.230 nan 0.000 0.483 215 E N 4.599 124.846 120.200 0.078 0.000 2.292 215 E HA 0.664 5.015 4.350 0.002 0.000 0.272 215 E C -1.524 175.112 176.600 0.061 0.000 0.881 215 E CA -0.523 55.917 56.400 0.067 0.000 0.754 215 E CB 1.539 31.275 29.700 0.061 0.000 1.201 215 E HN 0.755 nan 8.360 nan 0.000 0.425 216 I N 2.763 123.362 120.570 0.048 0.000 2.418 216 I HA 0.307 4.478 4.170 0.002 0.000 0.287 216 I C -0.937 175.193 176.117 0.022 0.000 1.008 216 I CA -0.570 60.758 61.300 0.045 0.000 1.104 216 I CB 2.047 40.071 38.000 0.040 0.000 1.264 216 I HN 0.331 nan 8.210 nan 0.000 0.438 217 S N 7.402 123.115 115.700 0.023 0.000 2.659 217 S HA 0.662 5.134 4.470 0.002 0.000 0.312 217 S C -0.499 174.079 174.600 -0.037 0.000 1.114 217 S CA -0.498 57.693 58.200 -0.015 0.000 1.063 217 S CB 1.354 64.545 63.200 -0.014 0.000 0.996 217 S HN 0.362 nan 8.310 nan 0.000 0.478 218 I N 2.225 122.753 120.570 -0.070 0.000 2.498 218 I HA 0.640 4.811 4.170 0.002 0.000 0.290 218 I C 0.114 176.126 176.117 -0.176 0.000 1.032 218 I CA -0.957 60.282 61.300 -0.103 0.000 1.073 218 I CB 1.849 39.818 38.000 -0.052 0.000 1.251 218 I HN 0.654 nan 8.210 nan 0.000 0.426 219 A N 6.515 129.139 122.820 -0.326 0.000 2.293 219 A HA 0.944 5.265 4.320 0.002 0.000 0.302 219 A C -0.191 177.289 177.584 -0.173 0.000 1.119 219 A CA -0.365 51.428 52.037 -0.406 0.000 0.823 219 A CB 0.828 19.107 19.000 -1.201 0.000 1.097 219 A HN 0.928 nan 8.150 nan 0.000 0.491 220 R N 0.335 120.819 120.500 -0.026 0.000 2.728 220 R HA 0.527 4.868 4.340 0.002 0.000 0.274 220 R C -1.255 175.137 176.300 0.153 0.000 1.030 220 R CA -1.047 55.078 56.100 0.042 0.000 0.876 220 R CB 0.989 31.304 30.300 0.025 0.000 1.259 220 R HN 0.521 nan 8.270 nan 0.000 0.468 221 K N 0.508 120.989 120.400 0.135 0.000 2.098 221 K HA 0.376 4.697 4.320 0.002 0.000 0.244 221 K C -2.338 174.386 176.600 0.207 0.000 1.014 221 K CA -1.890 54.513 56.287 0.193 0.000 0.917 221 K CB 0.678 33.257 32.500 0.131 0.000 1.072 221 K HN 0.378 nan 8.250 nan 0.000 0.477 222 P HA -0.084 nan 4.420 nan 0.000 0.262 222 P C 0.743 178.075 177.300 0.054 0.000 1.182 222 P CA 0.101 63.317 63.100 0.193 0.000 0.761 222 P CB 0.481 32.351 31.700 0.283 0.000 0.795 223 V N 3.659 123.546 119.914 -0.046 0.000 2.324 223 V HA -0.164 3.957 4.120 0.002 0.000 0.250 223 V C 1.134 177.222 176.094 -0.011 0.000 1.060 223 V CA 1.700 63.976 62.300 -0.040 0.000 1.042 223 V CB -0.262 31.511 31.823 -0.082 0.000 0.650 223 V HN 0.336 nan 8.190 nan 0.000 0.450 224 V N 0.592 120.503 119.914 -0.005 0.000 2.266 224 V HA 0.727 4.848 4.120 0.002 0.000 0.271 224 V C 0.202 176.314 176.094 0.030 0.000 1.032 224 V CA -0.131 62.174 62.300 0.008 0.000 0.806 224 V CB 0.578 32.400 31.823 -0.002 0.000 1.052 224 V HN 0.346 nan 8.190 nan 0.000 0.449 225 A N 0.000 122.843 122.820 0.038 0.000 2.254 225 A HA 0.000 4.321 4.320 0.002 0.000 0.244 225 A CA 0.000 52.065 52.037 0.047 0.000 0.836 225 A CB 0.000 19.037 19.000 0.062 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486