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 1e02_1_B DATA FIRST_RESID 11 DATA SEQUENCE ELSGKWITSY IGSSDLEKIG ENAPFQVFMR SIEFDDKESK VYLNFFSKEN DATA SEQUENCE GIcEEFSLIG TKQEGNTYDV NYAGNNKFVV SYASETALII SNINVDEEGD DATA SEQUENCE KTIMTGLLGK GTDIEDQDLE KFKEVTRENG IPEENIVNII ERDDcPA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.719 176.600 0.199 0.000 1.382 11 E CA 0.000 56.472 56.400 0.121 0.000 0.976 11 E CB 0.000 29.759 29.700 0.099 0.000 0.812 12 L N -1.359 119.991 121.223 0.211 0.000 2.855 12 L HA 0.389 4.732 4.340 0.006 0.000 0.257 12 L C 0.081 177.280 176.870 0.548 0.000 1.206 12 L CA 0.067 55.109 54.840 0.335 0.000 1.042 12 L CB 0.087 42.206 42.059 0.101 0.000 1.321 12 L HN 0.134 nan 8.230 nan 0.000 0.417 13 S N -0.223 115.751 115.700 0.456 0.000 2.552 13 S HA 0.889 5.363 4.470 0.006 0.000 0.314 13 S C -0.013 174.756 174.600 0.281 0.000 1.099 13 S CA 0.157 58.625 58.200 0.447 0.000 1.070 13 S CB 1.464 64.866 63.200 0.337 0.000 0.998 13 S HN 0.756 nan 8.310 nan 0.000 0.474 14 G N 3.643 112.603 108.800 0.265 0.000 2.399 14 G HA2 0.221 4.185 3.960 0.006 0.000 0.256 14 G HA3 0.221 4.185 3.960 0.006 0.000 0.256 14 G C -1.679 173.191 174.900 -0.049 0.000 1.236 14 G CA -0.741 44.371 45.100 0.021 0.000 0.914 14 G HN 0.811 nan 8.290 nan 0.000 0.482 15 K N -0.795 119.470 120.400 -0.226 0.000 2.276 15 K HA 0.556 4.880 4.320 0.006 0.000 0.283 15 K C -1.570 174.811 176.600 -0.365 0.000 1.044 15 K CA -0.445 55.741 56.287 -0.169 0.000 0.944 15 K CB 1.136 33.565 32.500 -0.118 0.000 1.012 15 K HN 0.464 nan 8.250 nan 0.000 0.472 16 W N 3.690 125.016 121.300 0.043 0.000 2.900 16 W HA 0.376 5.041 4.660 0.007 0.000 0.336 16 W C -0.926 175.622 176.519 0.047 0.000 1.064 16 W CA -0.896 56.475 57.345 0.043 0.000 1.237 16 W CB 1.382 30.866 29.460 0.039 0.000 1.391 16 W HN 0.320 nan 8.180 nan 0.000 0.468 17 I N 2.034 122.743 120.570 0.233 0.000 2.607 17 I HA 0.391 4.565 4.170 0.006 0.000 0.305 17 I C 0.485 176.690 176.117 0.146 0.000 0.995 17 I CA -0.983 60.420 61.300 0.170 0.000 1.148 17 I CB 1.249 39.320 38.000 0.120 0.000 1.323 17 I HN 0.267 nan 8.210 nan 0.000 0.461 18 T N 3.756 118.370 114.554 0.100 0.000 2.794 18 T HA 0.234 4.588 4.350 0.006 0.000 0.296 18 T C 1.125 175.823 174.700 -0.005 0.000 0.949 18 T CA -0.218 61.892 62.100 0.018 0.000 1.101 18 T CB 1.058 69.891 68.868 -0.058 0.000 0.905 18 T HN 0.605 nan 8.240 nan 0.000 0.516 19 S N 2.003 117.679 115.700 -0.040 0.000 2.433 19 S HA 0.239 4.713 4.470 0.006 0.000 0.216 19 S C -0.292 174.146 174.600 -0.270 0.000 1.031 19 S CA 0.400 58.554 58.200 -0.077 0.000 0.931 19 S CB 0.045 63.292 63.200 0.078 0.000 0.875 19 S HN 0.679 nan 8.310 nan 0.000 0.553 20 Y N -0.413 119.703 120.300 -0.306 0.000 2.609 20 Y HA 0.688 5.241 4.550 0.006 0.000 0.342 20 Y C -0.602 175.126 175.900 -0.288 0.000 1.058 20 Y CA -1.072 56.836 58.100 -0.320 0.000 1.055 20 Y CB 1.275 39.419 38.460 -0.527 0.000 1.292 20 Y HN 0.012 nan 8.280 nan 0.000 0.476 21 I N 0.865 121.514 120.570 0.132 0.000 2.692 21 I HA 0.599 4.772 4.170 0.006 0.000 0.293 21 I C -0.472 175.829 176.117 0.306 0.000 1.200 21 I CA -0.766 60.652 61.300 0.197 0.000 1.036 21 I CB 2.535 40.560 38.000 0.042 0.000 1.258 21 I HN 0.758 nan 8.210 nan 0.000 0.421 22 G N 2.421 111.407 108.800 0.309 0.000 2.452 22 G HA2 0.645 4.609 3.960 0.006 0.000 0.324 22 G HA3 0.645 4.609 3.960 0.006 0.000 0.324 22 G C -1.430 173.500 174.900 0.051 0.000 1.214 22 G CA -0.423 44.769 45.100 0.153 0.000 0.947 22 G HN 0.458 nan 8.290 nan 0.000 0.478 23 S N -0.354 115.352 115.700 0.010 0.000 2.540 23 S HA 0.478 4.952 4.470 0.006 0.000 0.275 23 S C 1.136 175.710 174.600 -0.043 0.000 1.123 23 S CA 0.132 58.309 58.200 -0.039 0.000 0.907 23 S CB 1.647 64.818 63.200 -0.048 0.000 1.081 23 S HN 1.185 nan 8.310 nan 0.000 0.476 24 S N 1.836 117.498 115.700 -0.062 0.000 2.561 24 S HA 0.116 4.590 4.470 0.006 0.000 0.225 24 S C 0.119 174.693 174.600 -0.044 0.000 0.977 24 S CA 0.324 58.493 58.200 -0.052 0.000 0.926 24 S CB -0.181 62.985 63.200 -0.057 0.000 0.769 24 S HN 0.662 nan 8.310 nan 0.000 0.533 25 D N 0.642 121.014 120.400 -0.048 0.000 2.440 25 D HA 0.258 4.901 4.640 0.006 0.000 0.252 25 D C 0.441 176.729 176.300 -0.020 0.000 1.180 25 D CA -0.639 53.340 54.000 -0.034 0.000 0.894 25 D CB 1.330 42.103 40.800 -0.044 0.000 1.111 25 D HN 0.070 nan 8.370 nan 0.000 0.544 26 L N 3.693 124.913 121.223 -0.005 0.000 2.261 26 L HA -0.049 4.295 4.340 0.006 0.000 0.216 26 L C 1.342 178.223 176.870 0.018 0.000 1.114 26 L CA 1.787 56.633 54.840 0.009 0.000 0.777 26 L CB -0.165 41.902 42.059 0.013 0.000 0.910 26 L HN 0.325 nan 8.230 nan 0.000 0.440 27 E N -1.026 119.183 120.200 0.014 0.000 2.511 27 E HA -0.050 4.304 4.350 0.006 0.000 0.196 27 E C 1.696 178.316 176.600 0.035 0.000 1.066 27 E CA 0.251 56.664 56.400 0.023 0.000 0.871 27 E CB 0.002 29.713 29.700 0.017 0.000 0.863 27 E HN 0.254 nan 8.360 nan 0.000 0.520 28 K N -0.075 120.345 120.400 0.034 0.000 2.323 28 K HA 0.175 4.499 4.320 0.006 0.000 0.197 28 K C 1.623 178.292 176.600 0.115 0.000 1.043 28 K CA 0.466 56.796 56.287 0.072 0.000 0.997 28 K CB 0.480 32.993 32.500 0.023 0.000 0.807 28 K HN 0.335 nan 8.250 nan 0.000 0.497 29 I N -2.583 118.030 120.570 0.072 0.000 3.976 29 I HA 0.303 4.477 4.170 0.006 0.000 0.337 29 I C 0.730 176.874 176.117 0.045 0.000 1.359 29 I CA -0.545 60.793 61.300 0.064 0.000 1.098 29 I CB 0.218 38.247 38.000 0.048 0.000 1.027 29 I HN -0.234 nan 8.210 nan 0.000 0.394 30 G N 1.313 110.144 108.800 0.052 0.000 2.634 30 G HA2 0.179 4.143 3.960 0.006 0.000 0.255 30 G HA3 0.179 4.143 3.960 0.006 0.000 0.255 30 G C -0.541 174.396 174.900 0.063 0.000 1.205 30 G CA -0.286 44.845 45.100 0.051 0.000 0.884 30 G HN 0.368 nan 8.290 nan 0.000 0.549 31 E N -0.244 119.998 120.200 0.069 0.000 2.437 31 E HA 0.013 4.366 4.350 0.006 0.000 0.263 31 E C 0.766 177.419 176.600 0.089 0.000 1.030 31 E CA 0.544 56.999 56.400 0.091 0.000 0.934 31 E CB 0.203 29.950 29.700 0.078 0.000 0.943 31 E HN 0.468 nan 8.360 nan 0.000 0.444 32 N N -0.030 118.738 118.700 0.113 0.000 2.753 32 N HA -0.241 4.502 4.740 0.006 0.000 0.251 32 N C -1.257 174.309 175.510 0.093 0.000 1.097 32 N CA 1.147 54.260 53.050 0.106 0.000 0.786 32 N CB -1.457 37.078 38.487 0.080 0.000 1.137 32 N HN 0.448 nan 8.380 nan 0.000 0.566 33 A N -0.004 122.869 122.820 0.087 0.000 2.295 33 A HA 0.636 4.960 4.320 0.006 0.000 0.318 33 A C -0.823 176.795 177.584 0.056 0.000 1.134 33 A CA -1.007 51.073 52.037 0.071 0.000 0.827 33 A CB 0.927 19.972 19.000 0.075 0.000 1.136 33 A HN -0.037 nan 8.150 nan 0.000 0.493 34 P HA -0.151 nan 4.420 nan 0.000 0.215 34 P C 0.722 177.885 177.300 -0.228 0.000 1.153 34 P CA 1.537 64.550 63.100 -0.145 0.000 0.853 34 P CB -0.015 31.537 31.700 -0.247 0.000 0.788 35 F N -0.503 119.427 119.950 -0.035 0.000 2.732 35 F HA 0.161 4.691 4.527 0.004 0.000 0.303 35 F C 1.728 177.447 175.800 -0.136 0.000 1.110 35 F CA 0.023 57.988 58.000 -0.057 0.000 1.355 35 F CB -0.408 38.558 39.000 -0.056 0.000 1.081 35 F HN -0.072 nan 8.300 nan 0.000 0.565 36 Q N 2.186 121.968 119.800 -0.030 0.000 2.815 36 Q HA 0.138 4.482 4.340 0.006 0.000 0.235 36 Q C -0.813 174.901 176.000 -0.477 0.000 1.354 36 Q CA -0.126 55.549 55.803 -0.214 0.000 0.953 36 Q CB 0.031 28.711 28.738 -0.097 0.000 1.613 36 Q HN 0.020 nan 8.270 nan 0.000 0.572 37 V N 4.219 123.840 119.914 -0.488 0.000 2.465 37 V HA 0.219 4.343 4.120 0.006 0.000 0.279 37 V C -0.390 175.361 176.094 -0.573 0.000 1.045 37 V CA -0.274 61.701 62.300 -0.541 0.000 0.938 37 V CB 0.758 32.144 31.823 -0.728 0.000 0.986 37 V HN 0.472 nan 8.190 nan 0.000 0.467 38 F N 4.866 124.869 119.950 0.089 0.000 2.318 38 F HA 0.479 5.010 4.527 0.007 0.000 0.356 38 F C 0.433 176.364 175.800 0.218 0.000 1.109 38 F CA -0.699 57.388 58.000 0.144 0.000 1.234 38 F CB 0.764 39.883 39.000 0.198 0.000 1.545 38 F HN 0.380 nan 8.300 nan 0.000 0.534 39 M N 2.502 122.216 119.600 0.190 0.000 2.247 39 M HA 0.097 4.581 4.480 0.006 0.000 0.318 39 M C 1.120 177.582 176.300 0.269 0.000 1.054 39 M CA 0.934 56.355 55.300 0.202 0.000 1.117 39 M CB 0.463 33.117 32.600 0.091 0.000 1.515 39 M HN 0.422 nan 8.290 nan 0.000 0.442 40 R N 0.127 120.772 120.500 0.242 0.000 2.573 40 R HA 0.301 4.645 4.340 0.006 0.000 0.224 40 R C -0.651 175.735 176.300 0.143 0.000 0.904 40 R CA 0.768 56.986 56.100 0.197 0.000 0.995 40 R CB 0.258 30.681 30.300 0.206 0.000 1.430 40 R HN 0.830 nan 8.270 nan 0.000 0.631 41 S N -0.233 115.554 115.700 0.144 0.000 2.543 41 S HA 0.610 5.084 4.470 0.006 0.000 0.274 41 S C -0.899 173.780 174.600 0.133 0.000 1.149 41 S CA -0.825 57.457 58.200 0.137 0.000 0.866 41 S CB 1.800 65.042 63.200 0.070 0.000 1.111 41 S HN 0.043 nan 8.310 nan 0.000 0.457 42 I N 1.496 122.172 120.570 0.177 0.000 2.534 42 I HA 0.446 4.619 4.170 0.006 0.000 0.286 42 I C -0.668 175.412 176.117 -0.062 0.000 1.094 42 I CA -0.273 61.015 61.300 -0.020 0.000 1.055 42 I CB 2.057 39.974 38.000 -0.138 0.000 1.225 42 I HN 0.828 nan 8.210 nan 0.000 0.435 43 E N 5.918 126.040 120.200 -0.129 0.000 2.171 43 E HA 0.508 4.862 4.350 0.006 0.000 0.271 43 E C -1.672 174.834 176.600 -0.156 0.000 0.916 43 E CA -0.651 55.741 56.400 -0.012 0.000 0.774 43 E CB 1.528 31.306 29.700 0.129 0.000 1.128 43 E HN 0.335 nan 8.360 nan 0.000 0.403 44 F N 3.054 123.106 119.950 0.171 0.000 2.332 44 F HA 0.193 4.723 4.527 0.005 0.000 0.368 44 F C 0.123 176.024 175.800 0.169 0.000 1.110 44 F CA -0.812 57.270 58.000 0.137 0.000 1.087 44 F CB 1.086 40.151 39.000 0.109 0.000 1.235 44 F HN 0.321 nan 8.300 nan 0.000 0.470 45 D N 3.485 124.084 120.400 0.331 0.000 2.411 45 D HA 0.084 4.728 4.640 0.006 0.000 0.225 45 D C 0.663 177.097 176.300 0.223 0.000 1.156 45 D CA 0.160 54.329 54.000 0.281 0.000 0.874 45 D CB 0.597 41.611 40.800 0.357 0.000 1.034 45 D HN 0.529 nan 8.370 nan 0.000 0.502 46 D N 2.696 123.206 120.400 0.184 0.000 2.194 46 D HA -0.102 4.541 4.640 0.006 0.000 0.204 46 D C 1.583 177.939 176.300 0.094 0.000 0.964 46 D CA 0.402 54.481 54.000 0.132 0.000 0.846 46 D CB 0.645 41.506 40.800 0.102 0.000 0.962 46 D HN 0.297 nan 8.370 nan 0.000 0.490 47 K N 1.311 121.768 120.400 0.094 0.000 2.009 47 K HA -0.125 4.198 4.320 0.006 0.000 0.210 47 K C 1.703 178.345 176.600 0.070 0.000 1.049 47 K CA 1.067 57.396 56.287 0.070 0.000 0.929 47 K CB -0.304 32.236 32.500 0.068 0.000 0.714 47 K HN 0.316 nan 8.250 nan 0.000 0.440 48 E N 0.622 120.879 120.200 0.095 0.000 2.465 48 E HA 0.020 4.373 4.350 0.006 0.000 0.191 48 E C -0.266 176.382 176.600 0.079 0.000 1.053 48 E CA -0.146 56.309 56.400 0.091 0.000 0.869 48 E CB 0.261 30.035 29.700 0.124 0.000 0.977 48 E HN 0.112 nan 8.360 nan 0.000 0.483 49 S N 1.016 116.763 115.700 0.079 0.000 3.436 49 S HA -0.210 4.263 4.470 0.006 0.000 0.393 49 S C -0.525 174.114 174.600 0.066 0.000 0.914 49 S CA 0.869 59.106 58.200 0.062 0.000 1.317 49 S CB -0.884 62.327 63.200 0.018 0.000 0.920 49 S HN 0.305 nan 8.310 nan 0.000 0.564 50 K N 0.090 120.546 120.400 0.093 0.000 2.548 50 K HA 0.751 5.075 4.320 0.006 0.000 0.282 50 K C -1.279 175.268 176.600 -0.089 0.000 1.006 50 K CA -0.679 55.596 56.287 -0.020 0.000 0.892 50 K CB 2.182 34.566 32.500 -0.194 0.000 1.499 50 K HN 0.176 nan 8.250 nan 0.000 0.433 51 V N 1.785 121.513 119.914 -0.311 0.000 2.876 51 V HA 0.597 4.720 4.120 0.006 0.000 0.312 51 V C -2.004 173.703 176.094 -0.646 0.000 1.085 51 V CA -0.489 61.558 62.300 -0.421 0.000 0.945 51 V CB 1.477 33.059 31.823 -0.402 0.000 1.017 51 V HN 0.643 nan 8.190 nan 0.000 0.428 52 Y N 6.012 126.211 120.300 -0.169 0.000 2.326 52 Y HA 0.642 5.197 4.550 0.008 0.000 0.329 52 Y C -0.425 175.395 175.900 -0.134 0.000 0.973 52 Y CA -1.056 56.982 58.100 -0.104 0.000 1.162 52 Y CB 1.686 40.100 38.460 -0.076 0.000 1.147 52 Y HN 0.295 nan 8.280 nan 0.000 0.456 53 L N 3.981 125.217 121.223 0.021 0.000 2.307 53 L HA 0.423 4.767 4.340 0.006 0.000 0.284 53 L C -0.188 176.698 176.870 0.027 0.000 1.023 53 L CA -0.527 54.333 54.840 0.033 0.000 0.810 53 L CB 1.475 43.577 42.059 0.072 0.000 1.231 53 L HN 0.752 nan 8.230 nan 0.000 0.423 54 N N 4.149 122.875 118.700 0.043 0.000 2.448 54 N HA 0.617 5.361 4.740 0.006 0.000 0.279 54 N C -1.433 174.083 175.510 0.011 0.000 1.025 54 N CA -0.222 52.773 53.050 -0.092 0.000 0.898 54 N CB 1.711 40.154 38.487 -0.075 0.000 1.303 54 N HN 0.465 nan 8.380 nan 0.000 0.495 55 F N 1.204 121.055 119.950 -0.165 0.000 2.831 55 F HA 0.674 5.204 4.527 0.005 0.000 0.318 55 F C -1.980 173.735 175.800 -0.142 0.000 1.174 55 F CA -1.044 56.898 58.000 -0.095 0.000 0.918 55 F CB 0.926 39.883 39.000 -0.073 0.000 1.364 55 F HN 0.051 nan 8.300 nan 0.000 0.475 56 F N 0.249 120.524 119.950 0.541 0.000 2.598 56 F HA 0.814 5.346 4.527 0.007 0.000 0.327 56 F C 0.296 176.513 175.800 0.695 0.000 1.057 56 F CA -0.653 57.644 58.000 0.496 0.000 0.957 56 F CB 2.179 41.371 39.000 0.322 0.000 1.278 56 F HN 0.726 nan 8.300 nan 0.000 0.484 57 S N 0.009 116.225 115.700 0.860 0.000 2.705 57 S HA 0.690 5.163 4.470 0.006 0.000 0.280 57 S C -1.722 173.208 174.600 0.550 0.000 1.174 57 S CA -0.846 57.752 58.200 0.662 0.000 0.823 57 S CB 1.756 65.282 63.200 0.542 0.000 1.162 57 S HN 0.503 nan 8.310 nan 0.000 0.487 58 K N 1.073 121.720 120.400 0.413 0.000 2.469 58 K HA 0.580 4.903 4.320 0.006 0.000 0.254 58 K C -1.605 175.121 176.600 0.210 0.000 0.939 58 K CA -0.716 55.742 56.287 0.285 0.000 0.812 58 K CB 2.201 34.847 32.500 0.244 0.000 1.301 58 K HN 0.504 nan 8.250 nan 0.000 0.433 59 E N 1.826 122.118 120.200 0.154 0.000 2.287 59 E HA 0.175 4.529 4.350 0.006 0.000 0.274 59 E C -1.096 175.553 176.600 0.081 0.000 0.896 59 E CA -0.652 55.817 56.400 0.115 0.000 0.788 59 E CB 1.271 31.042 29.700 0.117 0.000 1.244 59 E HN 0.567 nan 8.360 nan 0.000 0.408 60 N N 1.890 120.629 118.700 0.064 0.000 2.735 60 N HA -0.236 4.507 4.740 0.006 0.000 0.248 60 N C 0.693 176.226 175.510 0.039 0.000 1.083 60 N CA 1.537 54.614 53.050 0.045 0.000 0.703 60 N CB -1.247 37.262 38.487 0.037 0.000 1.005 60 N HN 1.034 nan 8.380 nan 0.000 0.550 61 G N -1.462 107.365 108.800 0.045 0.000 2.212 61 G HA2 -0.338 3.626 3.960 0.006 0.000 0.266 61 G HA3 -0.338 3.626 3.960 0.006 0.000 0.266 61 G C 0.187 175.097 174.900 0.015 0.000 0.978 61 G CA 0.557 45.673 45.100 0.027 0.000 0.632 61 G HN 0.518 nan 8.290 nan 0.000 0.537 62 I N 1.202 121.792 120.570 0.032 0.000 2.385 62 I HA 0.356 4.529 4.170 0.006 0.000 0.294 62 I C 1.040 177.191 176.117 0.056 0.000 0.988 62 I CA -1.063 60.250 61.300 0.022 0.000 1.265 62 I CB 1.384 39.400 38.000 0.026 0.000 1.388 62 I HN 0.104 nan 8.210 nan 0.000 0.480 63 c N 4.725 123.337 118.600 0.020 0.000 2.605 63 c HA 0.280 4.853 4.570 0.006 0.000 0.404 63 c C 0.272 174.478 174.090 0.193 0.000 1.284 63 c CA -0.354 56.022 56.329 0.079 0.000 2.199 63 c CB -0.579 41.849 42.510 -0.137 0.000 2.647 63 c HN 0.683 nan 8.230 nan 0.000 0.604 64 E N 0.878 121.288 120.200 0.351 0.000 2.263 64 E HA 0.316 4.670 4.350 0.006 0.000 0.268 64 E C -1.039 175.601 176.600 0.067 0.000 0.884 64 E CA -0.371 56.134 56.400 0.175 0.000 0.766 64 E CB 1.945 31.703 29.700 0.096 0.000 1.196 64 E HN 0.693 nan 8.360 nan 0.000 0.416 65 E N 2.606 122.622 120.200 -0.306 0.000 2.277 65 E HA 0.431 4.785 4.350 0.006 0.000 0.274 65 E C -1.312 174.702 176.600 -0.975 0.000 1.022 65 E CA -0.489 55.453 56.400 -0.763 0.000 0.853 65 E CB 0.770 29.991 29.700 -0.800 0.000 1.086 65 E HN 0.253 nan 8.360 nan 0.000 0.397 66 F N 1.053 120.561 119.950 -0.735 0.000 2.540 66 F HA 0.362 4.892 4.527 0.006 0.000 0.317 66 F C -0.199 175.165 175.800 -0.726 0.000 1.104 66 F CA -0.764 56.793 58.000 -0.738 0.000 0.913 66 F CB 2.402 40.770 39.000 -1.053 0.000 1.170 66 F HN 0.188 nan 8.300 nan 0.000 0.450 67 S N 3.925 119.459 115.700 -0.277 0.000 2.640 67 S HA 0.684 5.158 4.470 0.006 0.000 0.320 67 S C -0.695 173.860 174.600 -0.074 0.000 1.097 67 S CA -0.585 57.508 58.200 -0.178 0.000 1.092 67 S CB 0.481 63.599 63.200 -0.137 0.000 0.988 67 S HN 0.391 nan 8.310 nan 0.000 0.470 68 L N 3.686 124.883 121.223 -0.043 0.000 2.330 68 L HA 0.693 5.037 4.340 0.006 0.000 0.271 68 L C -0.624 176.280 176.870 0.058 0.000 1.013 68 L CA -0.945 53.916 54.840 0.034 0.000 0.816 68 L CB 1.396 43.486 42.059 0.052 0.000 1.287 68 L HN 0.464 nan 8.230 nan 0.000 0.435 69 I N 0.677 121.274 120.570 0.046 0.000 2.498 69 I HA 0.563 4.736 4.170 0.006 0.000 0.290 69 I C 0.061 176.166 176.117 -0.020 0.000 1.032 69 I CA -0.409 60.867 61.300 -0.041 0.000 1.073 69 I CB 2.108 40.121 38.000 0.023 0.000 1.251 69 I HN 0.635 nan 8.210 nan 0.000 0.426 70 G N 2.607 111.368 108.800 -0.066 0.000 2.481 70 G HA2 0.702 4.665 3.960 0.006 0.000 0.315 70 G HA3 0.702 4.665 3.960 0.006 0.000 0.315 70 G C -0.752 174.179 174.900 0.053 0.000 1.231 70 G CA -0.498 44.639 45.100 0.060 0.000 0.968 70 G HN 0.542 nan 8.290 nan 0.000 0.482 71 T N -1.096 113.513 114.554 0.090 0.000 2.829 71 T HA 0.532 4.886 4.350 0.006 0.000 0.280 71 T C -0.115 174.598 174.700 0.022 0.000 0.999 71 T CA -0.902 61.232 62.100 0.057 0.000 0.983 71 T CB 1.713 70.593 68.868 0.019 0.000 0.968 71 T HN 0.461 nan 8.240 nan 0.000 0.446 72 K N 2.585 122.944 120.400 -0.069 0.000 2.436 72 K HA 0.226 4.550 4.320 0.006 0.000 0.275 72 K C 0.093 176.548 176.600 -0.242 0.000 0.999 72 K CA -0.257 55.827 56.287 -0.338 0.000 0.980 72 K CB 0.593 32.893 32.500 -0.333 0.000 0.919 72 K HN 0.611 nan 8.250 nan 0.000 0.484 73 Q N 0.713 120.333 119.800 -0.300 0.000 3.304 73 Q HA 0.132 4.476 4.340 0.006 0.000 0.269 73 Q C -1.251 174.643 176.000 -0.178 0.000 1.025 73 Q CA -0.655 55.036 55.803 -0.186 0.000 0.836 73 Q CB 0.904 29.555 28.738 -0.145 0.000 1.831 73 Q HN 0.503 nan 8.270 nan 0.000 0.455 74 E N 0.007 120.132 120.200 -0.125 0.000 2.328 74 E HA 0.395 4.748 4.350 0.006 0.000 0.265 74 E C 0.170 176.697 176.600 -0.122 0.000 1.057 74 E CA 1.421 57.757 56.400 -0.106 0.000 0.916 74 E CB -0.289 29.367 29.700 -0.073 0.000 0.993 74 E HN 0.665 nan 8.360 nan 0.000 0.446 75 G N 4.882 113.607 108.800 -0.125 0.000 2.662 75 G HA2 -0.302 3.662 3.960 0.006 0.000 0.236 75 G HA3 -0.302 3.662 3.960 0.006 0.000 0.236 75 G C 0.400 175.193 174.900 -0.177 0.000 1.212 75 G CA 0.044 45.071 45.100 -0.122 0.000 0.968 75 G HN 0.565 nan 8.290 nan 0.000 0.576 76 N N 0.430 119.020 118.700 -0.183 0.000 2.241 76 N HA 0.375 5.119 4.740 0.006 0.000 0.238 76 N C 0.016 175.339 175.510 -0.312 0.000 1.244 76 N CA 0.693 53.599 53.050 -0.240 0.000 0.880 76 N CB 0.873 39.290 38.487 -0.117 0.000 1.179 76 N HN 0.567 nan 8.380 nan 0.000 0.513 77 T N 0.419 114.793 114.554 -0.299 0.000 2.907 77 T HA 0.246 4.600 4.350 0.006 0.000 0.298 77 T C -0.787 173.642 174.700 -0.451 0.000 1.017 77 T CA 0.519 62.469 62.100 -0.251 0.000 1.118 77 T CB 0.502 69.280 68.868 -0.149 0.000 0.948 77 T HN -0.011 nan 8.240 nan 0.000 0.531 78 Y N 0.754 120.795 120.300 -0.431 0.000 2.446 78 Y HA 0.425 4.978 4.550 0.005 0.000 0.345 78 Y C 0.105 175.870 175.900 -0.225 0.000 0.984 78 Y CA -1.315 56.541 58.100 -0.406 0.000 1.058 78 Y CB 1.663 39.676 38.460 -0.745 0.000 1.220 78 Y HN 0.601 nan 8.280 nan 0.000 0.455 79 D N 1.429 121.877 120.400 0.080 0.000 2.217 79 D HA 0.582 5.226 4.640 0.006 0.000 0.243 79 D C -1.674 174.728 176.300 0.169 0.000 1.054 79 D CA -0.357 53.710 54.000 0.111 0.000 0.838 79 D CB 1.445 42.281 40.800 0.059 0.000 1.162 79 D HN 0.371 nan 8.370 nan 0.000 0.472 80 V N 4.219 124.259 119.914 0.211 0.000 2.891 80 V HA 0.393 4.517 4.120 0.006 0.000 0.304 80 V C -1.580 174.636 176.094 0.204 0.000 1.171 80 V CA -0.874 61.553 62.300 0.212 0.000 0.943 80 V CB 2.111 34.096 31.823 0.270 0.000 1.037 80 V HN 0.602 nan 8.190 nan 0.000 0.427 81 N N 5.009 123.813 118.700 0.174 0.000 2.444 81 N HA 0.481 5.225 4.740 0.006 0.000 0.271 81 N C -1.419 174.238 175.510 0.244 0.000 1.069 81 N CA 0.044 53.197 53.050 0.173 0.000 0.965 81 N CB 1.229 39.791 38.487 0.124 0.000 1.092 81 N HN 0.769 nan 8.380 nan 0.000 0.476 82 Y N 0.982 121.318 120.300 0.060 0.000 2.246 82 Y HA 0.337 4.890 4.550 0.006 0.000 0.315 82 Y C -0.475 175.410 175.900 -0.025 0.000 1.251 82 Y CA -0.744 57.344 58.100 -0.020 0.000 1.212 82 Y CB 0.087 38.505 38.460 -0.070 0.000 1.277 82 Y HN 0.724 nan 8.280 nan 0.000 0.398 83 A N 3.233 125.780 122.820 -0.454 0.000 2.791 83 A HA 0.234 4.558 4.320 0.006 0.000 0.292 83 A C 1.544 179.106 177.584 -0.037 0.000 1.487 83 A CA 1.966 53.804 52.037 -0.331 0.000 0.760 83 A CB -2.035 16.617 19.000 -0.581 0.000 1.031 83 A HN 2.794 nan 8.150 nan 0.000 0.503 84 G N -1.129 107.674 108.800 0.006 0.000 2.396 84 G HA2 0.183 4.147 3.960 0.006 0.000 0.254 84 G HA3 0.183 4.147 3.960 0.006 0.000 0.254 84 G C -0.761 174.199 174.900 0.101 0.000 1.248 84 G CA -0.196 44.940 45.100 0.059 0.000 1.033 84 G HN 1.205 nan 8.290 nan 0.000 0.502 85 N N 1.346 120.104 118.700 0.098 0.000 2.419 85 N HA 0.525 5.269 4.740 0.006 0.000 0.277 85 N C -0.388 175.202 175.510 0.133 0.000 1.006 85 N CA -0.267 52.847 53.050 0.107 0.000 0.923 85 N CB 1.155 39.687 38.487 0.074 0.000 1.140 85 N HN 0.587 nan 8.380 nan 0.000 0.488 86 N N 0.737 119.542 118.700 0.176 0.000 2.362 86 N HA 0.443 5.187 4.740 0.006 0.000 0.299 86 N C -0.903 174.728 175.510 0.202 0.000 1.170 86 N CA -0.624 52.554 53.050 0.214 0.000 0.825 86 N CB 1.986 40.660 38.487 0.312 0.000 1.299 86 N HN 0.202 nan 8.380 nan 0.000 0.502 87 K N 1.736 122.257 120.400 0.201 0.000 2.705 87 K HA 0.269 4.593 4.320 0.006 0.000 0.238 87 K C -1.526 175.208 176.600 0.223 0.000 0.996 87 K CA -0.460 55.923 56.287 0.160 0.000 1.007 87 K CB 0.776 33.322 32.500 0.077 0.000 1.206 87 K HN 0.476 nan 8.250 nan 0.000 0.488 88 F N -0.306 119.720 119.950 0.126 0.000 2.594 88 F HA 0.835 5.365 4.527 0.005 0.000 0.335 88 F C -0.678 175.232 175.800 0.183 0.000 1.058 88 F CA -1.204 56.867 58.000 0.118 0.000 0.981 88 F CB 0.923 39.979 39.000 0.094 0.000 1.289 88 F HN -0.029 nan 8.300 nan 0.000 0.490 89 V N 1.008 121.077 119.914 0.258 0.000 2.962 89 V HA 0.433 4.557 4.120 0.006 0.000 0.313 89 V C -0.755 175.504 176.094 0.276 0.000 1.099 89 V CA -1.051 61.345 62.300 0.160 0.000 0.971 89 V CB 1.919 33.795 31.823 0.088 0.000 1.028 89 V HN 0.753 nan 8.190 nan 0.000 0.430 90 V N 2.371 122.403 119.914 0.198 0.000 2.221 90 V HA 0.126 4.250 4.120 0.006 0.000 0.258 90 V C 1.335 177.479 176.094 0.084 0.000 1.179 90 V CA 0.267 62.653 62.300 0.143 0.000 1.022 90 V CB 0.032 31.875 31.823 0.033 0.000 1.228 90 V HN 1.014 nan 8.190 nan 0.000 0.487 91 S N 2.595 118.367 115.700 0.119 0.000 2.374 91 S HA -0.141 4.333 4.470 0.006 0.000 0.227 91 S C 0.354 175.052 174.600 0.162 0.000 1.037 91 S CA 1.718 59.988 58.200 0.116 0.000 1.024 91 S CB -0.121 63.150 63.200 0.119 0.000 0.861 91 S HN 0.770 nan 8.310 nan 0.000 0.456 92 Y N -0.520 119.788 120.300 0.013 0.000 2.544 92 Y HA 0.582 5.135 4.550 0.006 0.000 0.342 92 Y C -1.525 174.359 175.900 -0.027 0.000 1.062 92 Y CA -1.106 56.995 58.100 0.001 0.000 1.023 92 Y CB 1.216 39.688 38.460 0.020 0.000 1.308 92 Y HN -0.044 nan 8.280 nan 0.000 0.457 93 A N 3.788 126.088 122.820 -0.867 0.000 2.466 93 A HA 0.666 4.990 4.320 0.006 0.000 0.284 93 A C -1.212 175.961 177.584 -0.685 0.000 1.049 93 A CA 0.068 51.734 52.037 -0.619 0.000 0.760 93 A CB 0.652 19.439 19.000 -0.355 0.000 1.274 93 A HN 1.206 nan 8.150 nan 0.000 0.412 94 S N 1.148 116.575 115.700 -0.456 0.000 2.874 94 S HA 0.582 5.056 4.470 0.006 0.000 0.318 94 S C 0.453 175.100 174.600 0.079 0.000 1.109 94 S CA -0.218 57.882 58.200 -0.166 0.000 0.878 94 S CB 0.905 64.105 63.200 0.000 0.000 1.307 94 S HN 0.541 nan 8.310 nan 0.000 0.592 95 E N 0.354 120.630 120.200 0.126 0.000 2.299 95 E HA -0.006 4.348 4.350 0.006 0.000 0.193 95 E C 1.427 178.162 176.600 0.226 0.000 0.998 95 E CA 1.401 57.904 56.400 0.172 0.000 0.851 95 E CB -0.068 29.692 29.700 0.100 0.000 0.795 95 E HN 0.842 nan 8.360 nan 0.000 0.492 96 T N -2.361 112.333 114.554 0.234 0.000 3.015 96 T HA 0.432 4.786 4.350 0.006 0.000 0.250 96 T C 0.495 175.415 174.700 0.367 0.000 1.057 96 T CA 0.039 62.284 62.100 0.240 0.000 1.066 96 T CB 0.718 69.689 68.868 0.172 0.000 0.959 96 T HN 0.068 nan 8.240 nan 0.000 0.488 97 A N 0.481 123.526 122.820 0.375 0.000 2.556 97 A HA 0.803 5.127 4.320 0.006 0.000 0.294 97 A C -1.962 175.679 177.584 0.095 0.000 1.091 97 A CA -0.816 51.416 52.037 0.325 0.000 0.704 97 A CB 1.671 20.858 19.000 0.313 0.000 1.300 97 A HN 0.264 nan 8.150 nan 0.000 0.406 98 L N 1.731 122.918 121.223 -0.060 0.000 2.415 98 L HA 0.582 4.926 4.340 0.006 0.000 0.268 98 L C -1.227 175.626 176.870 -0.028 0.000 0.984 98 L CA 0.083 54.776 54.840 -0.245 0.000 0.853 98 L CB 1.117 42.722 42.059 -0.757 0.000 1.215 98 L HN 0.616 nan 8.230 nan 0.000 0.419 99 I N 5.307 125.949 120.570 0.119 0.000 2.336 99 I HA 0.440 4.613 4.170 0.006 0.000 0.292 99 I C -0.426 175.775 176.117 0.141 0.000 0.991 99 I CA -0.375 61.037 61.300 0.186 0.000 1.227 99 I CB 1.435 39.603 38.000 0.280 0.000 1.366 99 I HN 0.413 nan 8.210 nan 0.000 0.466 100 I N 4.916 125.562 120.570 0.127 0.000 2.433 100 I HA 0.306 4.479 4.170 0.006 0.000 0.292 100 I C -0.257 175.946 176.117 0.143 0.000 1.001 100 I CA -0.256 61.127 61.300 0.138 0.000 1.119 100 I CB 2.006 40.025 38.000 0.032 0.000 1.289 100 I HN 0.474 nan 8.210 nan 0.000 0.438 101 S N 4.900 120.705 115.700 0.175 0.000 2.451 101 S HA 0.482 4.956 4.470 0.006 0.000 0.301 101 S C -0.667 174.038 174.600 0.175 0.000 1.116 101 S CA -0.622 57.655 58.200 0.128 0.000 1.093 101 S CB 1.337 64.596 63.200 0.098 0.000 1.017 101 S HN 0.656 nan 8.310 nan 0.000 0.482 102 N N 2.007 120.771 118.700 0.106 0.000 2.264 102 N HA 0.515 5.259 4.740 0.006 0.000 0.288 102 N C -1.680 173.848 175.510 0.031 0.000 1.094 102 N CA -0.499 52.626 53.050 0.125 0.000 0.817 102 N CB 1.001 39.546 38.487 0.098 0.000 1.604 102 N HN 0.488 nan 8.380 nan 0.000 0.473 103 I N 2.358 122.959 120.570 0.053 0.000 2.382 103 I HA 0.292 4.466 4.170 0.006 0.000 0.285 103 I C -0.387 175.732 176.117 0.002 0.000 1.007 103 I CA -0.761 60.539 61.300 -0.001 0.000 1.142 103 I CB 1.176 39.186 38.000 0.017 0.000 1.289 103 I HN 0.521 nan 8.210 nan 0.000 0.453 104 N N 6.121 124.774 118.700 -0.078 0.000 2.443 104 N HA 0.435 5.179 4.740 0.006 0.000 0.295 104 N C -1.399 174.095 175.510 -0.027 0.000 1.076 104 N CA -0.284 52.739 53.050 -0.046 0.000 0.919 104 N CB 2.313 40.672 38.487 -0.214 0.000 1.176 104 N HN 0.260 nan 8.380 nan 0.000 0.487 105 V N 3.932 123.859 119.914 0.022 0.000 2.380 105 V HA 0.085 4.209 4.120 0.006 0.000 0.272 105 V C -0.159 175.953 176.094 0.029 0.000 1.011 105 V CA -0.905 61.404 62.300 0.016 0.000 0.826 105 V CB 0.770 32.605 31.823 0.020 0.000 1.040 105 V HN 0.798 nan 8.190 nan 0.000 0.441 106 D N 2.548 122.961 120.400 0.023 0.000 2.273 106 D HA 0.020 4.664 4.640 0.006 0.000 0.247 106 D C 1.106 177.417 176.300 0.018 0.000 1.313 106 D CA -0.109 53.907 54.000 0.026 0.000 0.974 106 D CB 0.908 41.722 40.800 0.023 0.000 1.157 106 D HN 0.455 nan 8.370 nan 0.000 0.533 107 E N -0.303 119.906 120.200 0.015 0.000 2.012 107 E HA -0.232 4.122 4.350 0.006 0.000 0.197 107 E C 1.771 178.377 176.600 0.010 0.000 1.007 107 E CA 1.539 57.947 56.400 0.013 0.000 0.816 107 E CB -0.253 29.453 29.700 0.010 0.000 0.762 107 E HN 0.503 nan 8.360 nan 0.000 0.451 108 E N -0.490 119.714 120.200 0.008 0.000 2.393 108 E HA -0.117 4.236 4.350 0.006 0.000 0.201 108 E C 1.079 177.682 176.600 0.004 0.000 1.025 108 E CA 0.896 57.299 56.400 0.005 0.000 0.856 108 E CB -0.275 29.427 29.700 0.004 0.000 0.771 108 E HN 0.512 nan 8.360 nan 0.000 0.526 109 G N 0.691 109.494 108.800 0.005 0.000 2.136 109 G HA2 -0.244 3.719 3.960 0.006 0.000 0.242 109 G HA3 -0.244 3.719 3.960 0.006 0.000 0.242 109 G C -0.666 174.232 174.900 -0.003 0.000 0.989 109 G CA 0.065 45.166 45.100 0.003 0.000 0.682 109 G HN 0.199 nan 8.290 nan 0.000 0.522 110 D N 0.851 121.248 120.400 -0.005 0.000 2.352 110 D HA 0.301 4.945 4.640 0.006 0.000 0.245 110 D C 0.668 176.954 176.300 -0.022 0.000 1.224 110 D CA 0.181 54.173 54.000 -0.013 0.000 0.879 110 D CB 1.101 41.894 40.800 -0.012 0.000 1.057 110 D HN 0.490 nan 8.370 nan 0.000 0.491 111 K N 1.611 121.995 120.400 -0.026 0.000 2.322 111 K HA 0.230 4.554 4.320 0.006 0.000 0.283 111 K C -0.706 175.858 176.600 -0.060 0.000 1.042 111 K CA -0.014 56.251 56.287 -0.038 0.000 0.958 111 K CB 0.528 33.011 32.500 -0.029 0.000 0.984 111 K HN 0.167 nan 8.250 nan 0.000 0.473 112 T N 5.289 119.786 114.554 -0.095 0.000 2.848 112 T HA 0.394 4.748 4.350 0.006 0.000 0.285 112 T C -0.208 174.403 174.700 -0.148 0.000 0.995 112 T CA -0.664 61.357 62.100 -0.131 0.000 0.970 112 T CB 0.691 69.438 68.868 -0.201 0.000 0.976 112 T HN 0.468 nan 8.240 nan 0.000 0.441 113 I N 3.525 124.026 120.570 -0.114 0.000 2.396 113 I HA 0.530 4.704 4.170 0.006 0.000 0.292 113 I C 0.007 176.054 176.117 -0.116 0.000 0.999 113 I CA -0.427 60.816 61.300 -0.094 0.000 1.310 113 I CB 0.906 38.869 38.000 -0.062 0.000 1.404 113 I HN 0.406 nan 8.210 nan 0.000 0.496 114 M N 4.355 123.892 119.600 -0.105 0.000 2.631 114 M HA 0.557 5.041 4.480 0.006 0.000 0.288 114 M C -0.746 175.548 176.300 -0.010 0.000 1.260 114 M CA -0.505 54.744 55.300 -0.084 0.000 0.842 114 M CB 2.932 35.429 32.600 -0.171 0.000 1.743 114 M HN 0.667 nan 8.290 nan 0.000 0.461 115 T N -1.545 113.042 114.554 0.054 0.000 2.903 115 T HA 0.916 5.270 4.350 0.006 0.000 0.299 115 T C -0.607 174.263 174.700 0.284 0.000 1.093 115 T CA -0.923 61.270 62.100 0.155 0.000 1.002 115 T CB 2.042 70.963 68.868 0.090 0.000 1.127 115 T HN 0.912 nan 8.240 nan 0.000 0.488 116 G N 0.907 109.881 108.800 0.290 0.000 2.753 116 G HA2 0.552 4.515 3.960 0.006 0.000 0.295 116 G HA3 0.552 4.515 3.960 0.006 0.000 0.295 116 G C -1.911 173.012 174.900 0.037 0.000 1.437 116 G CA -0.751 44.428 45.100 0.133 0.000 1.094 116 G HN 0.823 nan 8.290 nan 0.000 0.540 117 L N 2.727 123.805 121.223 -0.242 0.000 2.272 117 L HA 0.732 5.075 4.340 0.006 0.000 0.289 117 L C -0.532 176.293 176.870 -0.076 0.000 1.032 117 L CA -0.662 54.040 54.840 -0.229 0.000 0.810 117 L CB 0.893 42.628 42.059 -0.540 0.000 1.205 117 L HN 0.416 nan 8.230 nan 0.000 0.422 118 L N 4.422 125.662 121.223 0.028 0.000 2.322 118 L HA 0.938 5.282 4.340 0.006 0.000 0.269 118 L C 0.428 177.487 176.870 0.314 0.000 1.012 118 L CA -0.643 54.282 54.840 0.141 0.000 0.815 118 L CB 1.815 43.934 42.059 0.099 0.000 1.295 118 L HN 0.733 nan 8.230 nan 0.000 0.438 119 G N 0.034 109.058 108.800 0.373 0.000 2.866 119 G HA2 0.393 4.357 3.960 0.006 0.000 0.289 119 G HA3 0.393 4.357 3.960 0.006 0.000 0.289 119 G C -0.287 174.717 174.900 0.174 0.000 1.396 119 G CA -0.296 44.994 45.100 0.318 0.000 0.848 119 G HN 0.373 nan 8.290 nan 0.000 0.515 120 K N -0.867 119.544 120.400 0.019 0.000 2.352 120 K HA 0.291 4.614 4.320 0.006 0.000 0.194 120 K C 1.325 177.884 176.600 -0.069 0.000 1.038 120 K CA 0.979 57.178 56.287 -0.147 0.000 1.023 120 K CB 1.195 33.585 32.500 -0.183 0.000 0.840 120 K HN 0.720 nan 8.250 nan 0.000 0.519 121 G N -0.663 108.130 108.800 -0.011 0.000 4.302 121 G HA2 -0.150 3.813 3.960 0.006 0.000 0.137 121 G HA3 -0.150 3.813 3.960 0.006 0.000 0.137 121 G C 0.936 175.849 174.900 0.022 0.000 1.147 121 G CA 0.349 45.453 45.100 0.007 0.000 1.041 121 G HN 0.073 nan 8.290 nan 0.000 0.344 122 T N 1.444 116.007 114.554 0.015 0.000 4.323 122 T HA -0.109 4.245 4.350 0.006 0.000 0.121 122 T C 0.576 175.295 174.700 0.033 0.000 1.623 122 T CA 1.924 64.035 62.100 0.018 0.000 0.934 122 T CB -0.737 68.141 68.868 0.015 0.000 0.807 122 T HN 0.346 nan 8.240 nan 0.000 0.311 123 D N 0.480 120.903 120.400 0.038 0.000 2.377 123 D HA 0.406 5.049 4.640 0.006 0.000 0.245 123 D C -0.150 176.193 176.300 0.072 0.000 1.196 123 D CA 0.151 54.181 54.000 0.050 0.000 0.962 123 D CB 0.536 41.361 40.800 0.043 0.000 1.127 123 D HN 0.424 nan 8.370 nan 0.000 0.471 124 I N 0.739 121.358 120.570 0.081 0.000 2.529 124 I HA 0.082 4.255 4.170 0.006 0.000 0.284 124 I C 0.010 176.174 176.117 0.078 0.000 1.088 124 I CA -0.553 60.806 61.300 0.098 0.000 1.062 124 I CB 1.904 39.989 38.000 0.142 0.000 1.218 124 I HN 0.056 nan 8.210 nan 0.000 0.442 125 E N 4.466 124.711 120.200 0.075 0.000 2.360 125 E HA -0.003 4.351 4.350 0.006 0.000 0.269 125 E C 0.107 176.733 176.600 0.043 0.000 1.022 125 E CA -0.260 56.175 56.400 0.059 0.000 0.887 125 E CB 1.221 30.961 29.700 0.066 0.000 0.990 125 E HN 0.478 nan 8.360 nan 0.000 0.426 126 D N 2.338 122.757 120.400 0.031 0.000 2.158 126 D HA -0.185 4.459 4.640 0.006 0.000 0.197 126 D C 1.513 177.816 176.300 0.005 0.000 0.995 126 D CA 1.453 55.462 54.000 0.015 0.000 0.846 126 D CB 0.236 41.043 40.800 0.013 0.000 0.941 126 D HN 0.485 nan 8.370 nan 0.000 0.456 127 Q N -0.109 119.697 119.800 0.010 0.000 2.230 127 Q HA -0.092 4.252 4.340 0.006 0.000 0.202 127 Q C 1.250 177.235 176.000 -0.026 0.000 0.963 127 Q CA 0.718 56.516 55.803 -0.009 0.000 0.866 127 Q CB 0.208 28.947 28.738 0.001 0.000 0.931 127 Q HN 0.268 nan 8.270 nan 0.000 0.452 128 D N 0.775 121.183 120.400 0.013 0.000 2.183 128 D HA -0.051 4.593 4.640 0.006 0.000 0.205 128 D C 1.835 178.155 176.300 0.033 0.000 0.962 128 D CA 0.387 54.402 54.000 0.025 0.000 0.849 128 D CB 0.026 40.887 40.800 0.101 0.000 0.978 128 D HN 0.133 nan 8.370 nan 0.000 0.488 129 L N 0.917 122.152 121.223 0.021 0.000 2.046 129 L HA -0.210 4.133 4.340 0.006 0.000 0.208 129 L C 2.307 179.197 176.870 0.032 0.000 1.077 129 L CA 1.412 56.251 54.840 -0.002 0.000 0.747 129 L CB 0.057 42.070 42.059 -0.076 0.000 0.896 129 L HN -0.089 nan 8.230 nan 0.000 0.432 130 E N 0.223 120.413 120.200 -0.015 0.000 2.051 130 E HA -0.250 4.104 4.350 0.006 0.000 0.192 130 E C 2.143 178.704 176.600 -0.065 0.000 0.991 130 E CA 1.343 57.717 56.400 -0.043 0.000 0.799 130 E CB -0.069 29.602 29.700 -0.048 0.000 0.748 130 E HN 0.056 nan 8.360 nan 0.000 0.449 131 K N -0.275 120.071 120.400 -0.089 0.000 2.147 131 K HA -0.126 4.198 4.320 0.006 0.000 0.205 131 K C 2.058 178.609 176.600 -0.082 0.000 1.049 131 K CA 0.921 57.111 56.287 -0.162 0.000 0.936 131 K CB -0.571 31.712 32.500 -0.362 0.000 0.722 131 K HN 0.250 nan 8.250 nan 0.000 0.446 132 F N 1.836 121.707 119.950 -0.131 0.000 2.113 132 F HA -0.150 4.381 4.527 0.006 0.000 0.297 132 F C 1.890 177.637 175.800 -0.088 0.000 1.103 132 F CA 1.588 59.536 58.000 -0.087 0.000 1.248 132 F CB -0.048 38.903 39.000 -0.081 0.000 0.999 132 F HN -0.102 nan 8.300 nan 0.000 0.475 133 K N 0.143 120.339 120.400 -0.340 0.000 2.097 133 K HA -0.147 4.176 4.320 0.006 0.000 0.205 133 K C 1.988 178.420 176.600 -0.281 0.000 1.050 133 K CA 1.751 57.816 56.287 -0.370 0.000 0.938 133 K CB -0.240 32.153 32.500 -0.179 0.000 0.718 133 K HN 0.411 nan 8.250 nan 0.000 0.442 134 E N 0.307 120.391 120.200 -0.192 0.000 2.107 134 E HA -0.124 4.229 4.350 0.006 0.000 0.191 134 E C 1.937 178.445 176.600 -0.153 0.000 0.982 134 E CA 0.924 57.234 56.400 -0.149 0.000 0.809 134 E CB 0.137 29.768 29.700 -0.115 0.000 0.756 134 E HN 0.028 nan 8.360 nan 0.000 0.459 135 V N 1.018 120.829 119.914 -0.171 0.000 2.548 135 V HA -0.182 3.941 4.120 0.006 0.000 0.249 135 V C 2.221 178.203 176.094 -0.187 0.000 1.055 135 V CA 1.732 63.950 62.300 -0.135 0.000 1.065 135 V CB -0.424 31.355 31.823 -0.074 0.000 0.681 135 V HN 0.302 nan 8.190 nan 0.000 0.462 136 T N -0.284 114.072 114.554 -0.330 0.000 2.674 136 T HA -0.240 4.114 4.350 0.006 0.000 0.265 136 T C 2.082 176.664 174.700 -0.197 0.000 1.039 136 T CA 1.834 63.735 62.100 -0.332 0.000 1.150 136 T CB -0.243 68.299 68.868 -0.543 0.000 0.864 136 T HN 0.351 nan 8.240 nan 0.000 0.427 137 R N 0.636 121.030 120.500 -0.177 0.000 2.152 137 R HA -0.108 4.236 4.340 0.006 0.000 0.232 137 R C 2.356 178.599 176.300 -0.095 0.000 1.117 137 R CA 1.394 57.421 56.100 -0.121 0.000 0.981 137 R CB -0.100 30.135 30.300 -0.109 0.000 0.870 137 R HN 0.260 nan 8.270 nan 0.000 0.451 138 E N 0.767 120.909 120.200 -0.097 0.000 2.150 138 E HA -0.149 4.205 4.350 0.006 0.000 0.193 138 E C 0.678 177.244 176.600 -0.057 0.000 0.985 138 E CA 1.593 57.952 56.400 -0.067 0.000 0.814 138 E CB -0.145 29.519 29.700 -0.060 0.000 0.752 138 E HN 0.404 nan 8.360 nan 0.000 0.466 139 N N -0.630 118.031 118.700 -0.066 0.000 2.434 139 N HA 0.129 4.873 4.740 0.006 0.000 0.196 139 N C 0.399 175.877 175.510 -0.054 0.000 1.183 139 N CA 0.508 53.526 53.050 -0.054 0.000 0.849 139 N CB 0.419 38.873 38.487 -0.054 0.000 0.992 139 N HN 0.302 nan 8.380 nan 0.000 0.460 140 G N 0.753 109.518 108.800 -0.057 0.000 2.160 140 G HA2 -0.282 3.682 3.960 0.006 0.000 0.251 140 G HA3 -0.282 3.682 3.960 0.006 0.000 0.251 140 G C -0.071 174.796 174.900 -0.055 0.000 1.008 140 G CA -0.139 44.931 45.100 -0.051 0.000 0.724 140 G HN 0.303 nan 8.290 nan 0.000 0.514 141 I N 1.030 121.558 120.570 -0.070 0.000 2.354 141 I HA 0.318 4.492 4.170 0.006 0.000 0.292 141 I C -1.953 174.121 176.117 -0.072 0.000 0.989 141 I CA -2.533 58.725 61.300 -0.070 0.000 1.188 141 I CB 1.805 39.756 38.000 -0.082 0.000 1.342 141 I HN -0.144 nan 8.210 nan 0.000 0.457 142 P HA 0.053 nan 4.420 nan 0.000 0.269 142 P C 0.312 177.586 177.300 -0.043 0.000 1.215 142 P CA -0.229 62.845 63.100 -0.043 0.000 0.780 142 P CB 0.651 32.335 31.700 -0.027 0.000 0.898 143 E N 1.504 121.679 120.200 -0.041 0.000 2.347 143 E HA -0.145 4.209 4.350 0.006 0.000 0.196 143 E C 1.096 177.695 176.600 -0.002 0.000 1.008 143 E CA 1.103 57.481 56.400 -0.037 0.000 0.852 143 E CB -0.042 29.635 29.700 -0.039 0.000 0.783 143 E HN 0.531 nan 8.360 nan 0.000 0.505 144 E N 0.735 120.935 120.200 0.001 0.000 2.208 144 E HA -0.041 4.313 4.350 0.006 0.000 0.193 144 E C 1.050 177.668 176.600 0.030 0.000 0.988 144 E CA 0.448 56.859 56.400 0.018 0.000 0.828 144 E CB -0.188 29.518 29.700 0.010 0.000 0.763 144 E HN 0.271 nan 8.360 nan 0.000 0.478 145 N N 0.367 119.079 118.700 0.019 0.000 2.421 145 N HA 0.075 4.818 4.740 0.006 0.000 0.201 145 N C -0.455 175.090 175.510 0.058 0.000 1.198 145 N CA -0.027 53.039 53.050 0.027 0.000 0.838 145 N CB 0.267 38.757 38.487 0.005 0.000 1.011 145 N HN 0.129 nan 8.380 nan 0.000 0.463 146 I N 1.436 122.061 120.570 0.092 0.000 2.359 146 I HA 0.221 4.395 4.170 0.006 0.000 0.294 146 I C -0.298 175.939 176.117 0.201 0.000 0.987 146 I CA -0.704 60.707 61.300 0.185 0.000 1.225 146 I CB 1.714 39.846 38.000 0.220 0.000 1.366 146 I HN -0.273 nan 8.210 nan 0.000 0.466 147 V N 5.813 125.851 119.914 0.207 0.000 2.495 147 V HA 0.247 4.371 4.120 0.006 0.000 0.298 147 V C 0.197 176.339 176.094 0.081 0.000 1.031 147 V CA -0.891 61.489 62.300 0.133 0.000 0.871 147 V CB 1.774 33.637 31.823 0.066 0.000 0.988 147 V HN 0.690 nan 8.190 nan 0.000 0.432 148 N N 4.578 123.263 118.700 -0.025 0.000 2.431 148 N HA 0.112 4.856 4.740 0.006 0.000 0.265 148 N C 0.503 175.855 175.510 -0.264 0.000 1.184 148 N CA -0.117 52.662 53.050 -0.452 0.000 0.943 148 N CB 1.072 39.349 38.487 -0.349 0.000 1.080 148 N HN 0.559 nan 8.380 nan 0.000 0.477 149 I N 4.743 125.138 120.570 -0.293 0.000 3.462 149 I HA -0.116 4.058 4.170 0.006 0.000 0.290 149 I C 1.987 178.116 176.117 0.020 0.000 1.236 149 I CA 0.381 61.623 61.300 -0.096 0.000 1.418 149 I CB -0.483 37.425 38.000 -0.154 0.000 1.102 149 I HN 0.599 nan 8.210 nan 0.000 0.441 150 I N -0.816 119.691 120.570 -0.106 0.000 2.361 150 I HA -0.141 4.032 4.170 0.006 0.000 0.251 150 I C 2.194 178.301 176.117 -0.016 0.000 1.133 150 I CA 1.260 62.543 61.300 -0.028 0.000 1.413 150 I CB -0.628 37.332 38.000 -0.067 0.000 1.073 150 I HN 0.035 nan 8.210 nan 0.000 0.424 151 E N 2.190 122.359 120.200 -0.051 0.000 2.110 151 E HA -0.160 4.194 4.350 0.006 0.000 0.193 151 E C 1.736 178.333 176.600 -0.005 0.000 0.988 151 E CA 1.067 57.449 56.400 -0.031 0.000 0.804 151 E CB -0.158 29.518 29.700 -0.040 0.000 0.745 151 E HN 0.660 nan 8.360 nan 0.000 0.458 152 R N 1.086 121.614 120.500 0.046 0.000 2.515 152 R HA 0.129 4.473 4.340 0.006 0.000 0.294 152 R C -0.313 175.939 176.300 -0.080 0.000 1.021 152 R CA -0.056 56.068 56.100 0.041 0.000 1.081 152 R CB -0.360 30.014 30.300 0.124 0.000 1.263 152 R HN -0.169 nan 8.270 nan 0.000 0.557 153 D N 2.502 122.841 120.400 -0.103 0.000 2.564 153 D HA 0.031 4.674 4.640 0.006 0.000 0.226 153 D C -0.345 175.757 176.300 -0.329 0.000 1.149 153 D CA -0.452 53.327 54.000 -0.369 0.000 0.994 153 D CB 0.414 41.209 40.800 -0.008 0.000 1.029 153 D HN 0.341 nan 8.370 nan 0.000 0.517 154 D N 0.009 120.173 120.400 -0.394 0.000 2.388 154 D HA 0.078 4.722 4.640 0.006 0.000 0.221 154 D C 0.078 176.173 176.300 -0.342 0.000 1.133 154 D CA -0.435 53.396 54.000 -0.281 0.000 0.831 154 D CB -0.445 40.237 40.800 -0.197 0.000 0.962 154 D HN 0.069 nan 8.370 nan 0.000 0.502 155 c N 2.227 120.534 118.600 -0.488 0.000 2.604 155 c HA 0.359 4.933 4.570 0.006 0.000 0.396 155 c C -1.568 172.175 174.090 -0.579 0.000 1.282 155 c CA -1.245 54.709 56.329 -0.625 0.000 2.292 155 c CB 0.360 42.368 42.510 -0.836 0.000 2.633 155 c HN 0.379 nan 8.230 nan 0.000 0.620 156 P HA 0.156 nan 4.420 nan 0.000 0.267 156 P C -0.250 176.900 177.300 -0.250 0.000 1.201 156 P CA 0.280 63.152 63.100 -0.381 0.000 0.775 156 P CB 0.350 31.874 31.700 -0.292 0.000 0.854 157 A N 0.000 122.767 122.820 -0.089 0.000 2.254 157 A HA 0.000 4.324 4.320 0.006 0.000 0.244 157 A CA 0.000 52.041 52.037 0.006 0.000 0.836 157 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486