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 1iqw_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScKASQSVD YDGDSYMNWY QQKPGQPPKL DATA SEQUENCE LIYAASNLES GIPARFSGSG SGTDFTLNIH PVEEEDAATY YcQQSNEDPR DATA SEQUENCE TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 I N 0.820 121.380 120.570 -0.017 0.000 2.436 2 I HA 0.251 4.430 4.170 0.015 0.000 0.289 2 I C -0.121 175.992 176.117 -0.008 0.000 1.083 2 I CA -0.533 60.760 61.300 -0.013 0.000 1.372 2 I CB 0.632 38.616 38.000 -0.027 0.000 1.408 2 I HN 0.130 nan 8.210 nan 0.000 0.516 3 V N 7.747 127.666 119.914 0.008 0.000 2.481 3 V HA 0.369 4.498 4.120 0.015 0.000 0.286 3 V C 0.245 176.353 176.094 0.024 0.000 1.042 3 V CA -0.645 61.666 62.300 0.019 0.000 0.928 3 V CB 1.506 33.346 31.823 0.027 0.000 0.986 3 V HN 0.457 nan 8.190 nan 0.000 0.462 4 L N 3.743 124.983 121.223 0.028 0.000 2.317 4 L HA 0.633 4.982 4.340 0.015 0.000 0.281 4 L C -0.099 176.809 176.870 0.062 0.000 1.024 4 L CA -0.209 54.650 54.840 0.031 0.000 0.810 4 L CB 1.969 44.024 42.059 -0.007 0.000 1.240 4 L HN 0.612 nan 8.230 nan 0.000 0.427 5 T N 2.136 116.735 114.554 0.075 0.000 2.840 5 T HA 0.363 4.722 4.350 0.015 0.000 0.287 5 T C -0.535 174.231 174.700 0.110 0.000 0.991 5 T CA -0.602 61.550 62.100 0.087 0.000 0.964 5 T CB 1.753 70.666 68.868 0.076 0.000 0.954 5 T HN 0.470 nan 8.240 nan 0.000 0.438 6 Q N 1.875 121.747 119.800 0.120 0.000 2.293 6 Q HA 0.646 4.994 4.340 0.015 0.000 0.261 6 Q C -0.416 175.656 176.000 0.120 0.000 0.960 6 Q CA -0.748 55.145 55.803 0.150 0.000 0.882 6 Q CB 1.697 30.539 28.738 0.173 0.000 1.275 6 Q HN 0.751 nan 8.270 nan 0.000 0.445 7 S N 2.328 118.102 115.700 0.124 0.000 2.557 7 S HA 0.729 5.208 4.470 0.015 0.000 0.291 7 S C -2.645 172.005 174.600 0.083 0.000 1.116 7 S CA -1.297 56.956 58.200 0.089 0.000 0.992 7 S CB 1.905 65.150 63.200 0.075 0.000 1.028 7 S HN 0.331 nan 8.310 nan 0.000 0.484 8 P HA 0.524 nan 4.420 nan 0.000 0.328 8 P C 0.586 177.921 177.300 0.059 0.000 1.305 8 P CA -0.373 62.760 63.100 0.053 0.000 0.745 8 P CB 0.600 32.323 31.700 0.039 0.000 1.462 9 A N -1.324 121.524 122.820 0.046 0.000 2.095 9 A HA 0.238 4.567 4.320 0.015 0.000 0.212 9 A C 1.140 178.745 177.584 0.036 0.000 1.162 9 A CA 0.861 52.922 52.037 0.040 0.000 0.753 9 A CB -0.519 18.500 19.000 0.032 0.000 0.840 9 A HN 0.522 nan 8.150 nan 0.000 0.468 10 S N -1.100 114.623 115.700 0.038 0.000 2.546 10 S HA 0.693 5.172 4.470 0.015 0.000 0.274 10 S C -1.669 172.958 174.600 0.045 0.000 1.121 10 S CA -0.476 57.749 58.200 0.042 0.000 0.887 10 S CB 1.396 64.615 63.200 0.031 0.000 1.094 10 S HN 0.566 nan 8.310 nan 0.000 0.474 11 L N 3.133 124.390 121.223 0.056 0.000 2.482 11 L HA 0.894 5.243 4.340 0.015 0.000 0.263 11 L C -1.009 175.897 176.870 0.059 0.000 0.957 11 L CA -0.100 54.768 54.840 0.047 0.000 0.836 11 L CB 1.945 44.026 42.059 0.036 0.000 1.324 11 L HN 0.914 nan 8.230 nan 0.000 0.406 12 A N 4.272 127.123 122.820 0.052 0.000 2.319 12 A HA 0.851 5.180 4.320 0.015 0.000 0.310 12 A C -1.506 176.103 177.584 0.041 0.000 1.152 12 A CA -0.479 51.601 52.037 0.070 0.000 0.783 12 A CB 1.336 20.392 19.000 0.092 0.000 1.184 12 A HN 0.483 nan 8.150 nan 0.000 0.474 13 V N 1.469 121.401 119.914 0.030 0.000 2.962 13 V HA 0.526 4.655 4.120 0.015 0.000 0.313 13 V C 0.320 176.408 176.094 -0.009 0.000 1.099 13 V CA -0.667 61.629 62.300 -0.006 0.000 0.971 13 V CB 2.375 34.173 31.823 -0.041 0.000 1.028 13 V HN 0.893 nan 8.190 nan 0.000 0.430 14 S N 2.726 118.412 115.700 -0.024 0.000 2.586 14 S HA 0.576 5.054 4.470 0.015 0.000 0.274 14 S C -0.142 174.432 174.600 -0.044 0.000 1.281 14 S CA -0.498 57.684 58.200 -0.029 0.000 1.035 14 S CB 0.863 64.049 63.200 -0.022 0.000 0.962 14 S HN 0.514 nan 8.310 nan 0.000 0.512 15 L N 2.328 123.522 121.223 -0.049 0.000 2.578 15 L HA 0.185 4.534 4.340 0.015 0.000 0.279 15 L C 1.536 178.386 176.870 -0.035 0.000 1.227 15 L CA 1.038 55.850 54.840 -0.047 0.000 0.900 15 L CB -0.222 41.806 42.059 -0.052 0.000 1.144 15 L HN 1.085 nan 8.230 nan 0.000 0.496 16 G N 1.153 109.936 108.800 -0.028 0.000 2.205 16 G HA2 -0.213 3.756 3.960 0.015 0.000 0.261 16 G HA3 -0.213 3.756 3.960 0.015 0.000 0.261 16 G C 0.338 175.248 174.900 0.017 0.000 0.980 16 G CA -0.199 44.900 45.100 -0.002 0.000 0.632 16 G HN 0.503 nan 8.290 nan 0.000 0.533 17 Q N -0.387 119.387 119.800 -0.043 0.000 2.171 17 Q HA 0.620 4.969 4.340 0.015 0.000 0.217 17 Q C 0.583 176.423 176.000 -0.265 0.000 0.995 17 Q CA -0.669 55.061 55.803 -0.122 0.000 0.979 17 Q CB 0.620 29.290 28.738 -0.112 0.000 1.152 17 Q HN 0.573 nan 8.270 nan 0.000 0.525 18 R N -0.304 119.902 120.500 -0.489 0.000 2.346 18 R HA 0.650 4.999 4.340 0.015 0.000 0.311 18 R C -1.301 174.813 176.300 -0.311 0.000 0.983 18 R CA -0.217 55.517 56.100 -0.610 0.000 0.880 18 R CB 0.833 30.559 30.300 -0.957 0.000 1.100 18 R HN 0.594 nan 8.270 nan 0.000 0.453 19 A N 3.282 125.950 122.820 -0.253 0.000 2.303 19 A HA 0.497 4.826 4.320 0.015 0.000 0.320 19 A C -0.893 176.572 177.584 -0.199 0.000 1.192 19 A CA -0.577 51.344 52.037 -0.194 0.000 0.821 19 A CB 1.690 20.579 19.000 -0.185 0.000 1.188 19 A HN 0.726 nan 8.150 nan 0.000 0.492 20 T N 3.136 117.598 114.554 -0.152 0.000 2.809 20 T HA 0.524 4.883 4.350 0.015 0.000 0.284 20 T C -0.505 174.131 174.700 -0.105 0.000 0.992 20 T CA 0.092 62.109 62.100 -0.137 0.000 0.957 20 T CB 0.362 69.172 68.868 -0.096 0.000 0.942 20 T HN 0.456 nan 8.240 nan 0.000 0.439 21 I N 2.355 122.838 120.570 -0.144 0.000 2.362 21 I HA 0.381 4.560 4.170 0.015 0.000 0.289 21 I C 0.467 176.617 176.117 0.055 0.000 0.994 21 I CA -0.423 60.841 61.300 -0.060 0.000 1.158 21 I CB 1.740 39.663 38.000 -0.128 0.000 1.315 21 I HN 0.462 nan 8.210 nan 0.000 0.451 22 S N 4.835 120.626 115.700 0.153 0.000 2.585 22 S HA 0.530 5.009 4.470 0.015 0.000 0.277 22 S C -0.960 173.852 174.600 0.354 0.000 1.241 22 S CA -0.418 57.921 58.200 0.233 0.000 1.041 22 S CB 1.140 64.425 63.200 0.142 0.000 0.987 22 S HN 0.746 nan 8.310 nan 0.000 0.512 23 c N 4.709 123.546 118.600 0.396 0.000 2.516 23 c HA 0.726 5.305 4.570 0.015 0.000 0.338 23 c C -1.088 173.167 174.090 0.274 0.000 1.132 23 c CA -0.814 55.703 56.329 0.312 0.000 1.310 23 c CB 0.540 43.192 42.510 0.237 0.000 1.898 23 c HN 0.920 nan 8.230 nan 0.000 0.452 24 K N 4.070 124.581 120.400 0.185 0.000 2.274 24 K HA 0.793 5.122 4.320 0.015 0.000 0.262 24 K C -0.225 176.456 176.600 0.135 0.000 0.961 24 K CA -0.027 56.360 56.287 0.167 0.000 0.833 24 K CB 1.540 34.110 32.500 0.116 0.000 1.102 24 K HN 0.905 nan 8.250 nan 0.000 0.436 25 A N 2.388 125.307 122.820 0.165 0.000 2.304 25 A HA 0.324 4.653 4.320 0.015 0.000 0.301 25 A C 0.976 178.610 177.584 0.084 0.000 1.132 25 A CA 0.070 52.173 52.037 0.109 0.000 0.819 25 A CB 0.725 19.811 19.000 0.144 0.000 1.094 25 A HN 0.942 nan 8.150 nan 0.000 0.492 26 S N 1.279 117.011 115.700 0.053 0.000 2.406 26 S HA 0.019 4.498 4.470 0.015 0.000 0.228 26 S C 0.644 175.268 174.600 0.041 0.000 1.020 26 S CA 1.153 59.379 58.200 0.042 0.000 0.965 26 S CB -0.148 63.070 63.200 0.029 0.000 0.798 26 S HN 0.750 nan 8.310 nan 0.000 0.488 27 Q N 0.409 120.234 119.800 0.042 0.000 2.456 27 Q HA 0.558 4.907 4.340 0.015 0.000 0.284 27 Q C -1.032 175.004 176.000 0.059 0.000 1.061 27 Q CA -0.442 55.385 55.803 0.040 0.000 0.799 27 Q CB 2.073 30.823 28.738 0.019 0.000 1.445 27 Q HN 0.204 nan 8.270 nan 0.000 0.411 28 S N -0.102 115.635 115.700 0.062 0.000 2.563 28 S HA 0.088 4.567 4.470 0.015 0.000 0.294 28 S C 0.499 175.143 174.600 0.074 0.000 1.279 28 S CA 0.059 58.312 58.200 0.089 0.000 1.069 28 S CB 0.024 63.266 63.200 0.070 0.000 0.828 28 S HN 0.561 nan 8.310 nan 0.000 0.497 29 V N 1.690 121.678 119.914 0.123 0.000 3.121 29 V HA 0.469 4.598 4.120 0.015 0.000 0.344 29 V C -0.025 176.131 176.094 0.104 0.000 1.390 29 V CA -0.533 61.798 62.300 0.052 0.000 1.177 29 V CB -0.328 31.497 31.823 0.003 0.000 1.163 29 V HN 0.620 nan 8.190 nan 0.000 0.484 30 D N 0.703 121.189 120.400 0.144 0.000 2.294 30 D HA 0.619 5.268 4.640 0.015 0.000 0.250 30 D C -1.261 175.144 176.300 0.175 0.000 1.058 30 D CA 0.124 54.239 54.000 0.191 0.000 0.950 30 D CB 1.394 42.291 40.800 0.162 0.000 1.158 30 D HN 0.421 nan 8.370 nan 0.000 0.453 31 Y N 1.458 121.795 120.300 0.063 0.000 2.246 31 Y HA 0.160 4.719 4.550 0.014 0.000 0.315 31 Y C -1.166 174.811 175.900 0.128 0.000 1.251 31 Y CA -0.785 57.329 58.100 0.024 0.000 1.212 31 Y CB 0.828 39.192 38.460 -0.159 0.000 1.277 31 Y HN 0.405 nan 8.280 nan 0.000 0.398 32 D N 4.684 124.895 120.400 -0.316 0.000 2.699 32 D HA -0.158 4.491 4.640 0.015 0.000 0.239 32 D C 1.086 177.384 176.300 -0.005 0.000 1.136 32 D CA 2.536 56.418 54.000 -0.197 0.000 0.668 32 D CB -1.124 39.547 40.800 -0.215 0.000 1.060 32 D HN 1.671 nan 8.370 nan 0.000 0.429 33 G N 0.275 109.091 108.800 0.026 0.000 2.187 33 G HA2 -0.298 3.671 3.960 0.015 0.000 0.261 33 G HA3 -0.298 3.671 3.960 0.015 0.000 0.261 33 G C -0.157 174.815 174.900 0.119 0.000 1.000 33 G CA 0.506 45.644 45.100 0.064 0.000 0.718 33 G HN 0.547 nan 8.290 nan 0.000 0.519 34 D N 0.609 121.130 120.400 0.202 0.000 2.440 34 D HA 0.463 5.112 4.640 0.015 0.000 0.239 34 D C -0.287 176.253 176.300 0.399 0.000 1.084 34 D CA -0.061 54.091 54.000 0.252 0.000 0.843 34 D CB 1.445 42.408 40.800 0.272 0.000 1.097 34 D HN 0.053 nan 8.370 nan 0.000 0.531 35 S N 1.963 117.848 115.700 0.308 0.000 2.465 35 S HA 0.160 4.639 4.470 0.015 0.000 0.279 35 S C 0.354 175.127 174.600 0.289 0.000 1.201 35 S CA -0.450 57.977 58.200 0.380 0.000 1.053 35 S CB 0.314 63.798 63.200 0.474 0.000 0.953 35 S HN 0.344 nan 8.310 nan 0.000 0.488 36 Y N 2.353 122.652 120.300 -0.002 0.000 2.994 36 Y HA 0.240 4.799 4.550 0.014 0.000 0.393 36 Y C 0.278 176.053 175.900 -0.208 0.000 1.118 36 Y CA -0.644 57.416 58.100 -0.068 0.000 1.906 36 Y CB -0.109 38.316 38.460 -0.058 0.000 1.925 36 Y HN 0.442 nan 8.280 nan 0.000 0.446 37 M N 2.073 121.556 119.600 -0.196 0.000 2.205 37 M HA 0.338 4.827 4.480 0.015 0.000 0.344 37 M C -1.219 174.898 176.300 -0.305 0.000 1.085 37 M CA -0.661 54.370 55.300 -0.449 0.000 1.001 37 M CB 0.384 32.422 32.600 -0.938 0.000 1.626 37 M HN 0.104 nan 8.290 nan 0.000 0.442 38 N N 3.442 121.925 118.700 -0.360 0.000 2.362 38 N HA 0.536 5.285 4.740 0.015 0.000 0.299 38 N C -1.818 173.428 175.510 -0.441 0.000 1.170 38 N CA -0.209 52.670 53.050 -0.285 0.000 0.825 38 N CB 1.334 39.695 38.487 -0.210 0.000 1.299 38 N HN 0.659 nan 8.380 nan 0.000 0.502 39 W N 0.680 121.815 121.300 -0.276 0.000 2.839 39 W HA 0.458 5.131 4.660 0.022 0.000 0.334 39 W C -0.879 175.459 176.519 -0.301 0.000 1.064 39 W CA -0.500 56.776 57.345 -0.115 0.000 1.236 39 W CB 1.036 30.492 29.460 -0.008 0.000 1.405 39 W HN 0.371 nan 8.180 nan 0.000 0.478 40 Y N 1.041 121.619 120.300 0.462 0.000 2.570 40 Y HA 0.453 5.013 4.550 0.016 0.000 0.345 40 Y C -0.111 176.008 175.900 0.365 0.000 1.014 40 Y CA -1.378 56.926 58.100 0.339 0.000 1.063 40 Y CB 2.211 40.843 38.460 0.286 0.000 1.272 40 Y HN 0.303 nan 8.280 nan 0.000 0.477 41 Q N 2.107 122.116 119.800 0.349 0.000 2.353 41 Q HA 0.440 4.789 4.340 0.015 0.000 0.268 41 Q C -1.680 174.362 176.000 0.070 0.000 1.045 41 Q CA -0.857 54.998 55.803 0.087 0.000 0.811 41 Q CB 2.138 30.887 28.738 0.017 0.000 1.305 41 Q HN 0.802 nan 8.270 nan 0.000 0.447 42 Q N 3.240 123.029 119.800 -0.018 0.000 2.275 42 Q HA 0.357 4.706 4.340 0.015 0.000 0.266 42 Q C -1.599 174.383 176.000 -0.030 0.000 1.002 42 Q CA -0.456 55.368 55.803 0.036 0.000 0.761 42 Q CB 1.715 30.549 28.738 0.161 0.000 1.255 42 Q HN 0.547 nan 8.270 nan 0.000 0.446 43 K N 3.604 123.991 120.400 -0.022 0.000 2.098 43 K HA 0.482 4.811 4.320 0.015 0.000 0.258 43 K C -2.355 174.243 176.600 -0.004 0.000 0.973 43 K CA -1.889 54.385 56.287 -0.023 0.000 0.898 43 K CB 0.972 33.463 32.500 -0.016 0.000 1.057 43 K HN 0.418 nan 8.250 nan 0.000 0.447 44 P HA -0.106 nan 4.420 nan 0.000 0.263 44 P C 0.386 177.689 177.300 0.004 0.000 1.175 44 P CA 0.727 63.832 63.100 0.009 0.000 0.761 44 P CB 0.303 32.012 31.700 0.015 0.000 0.794 45 G N 1.590 110.392 108.800 0.003 0.000 2.203 45 G HA2 -0.257 3.712 3.960 0.015 0.000 0.263 45 G HA3 -0.257 3.712 3.960 0.015 0.000 0.263 45 G C -0.096 174.800 174.900 -0.007 0.000 1.012 45 G CA 0.115 45.214 45.100 -0.002 0.000 0.749 45 G HN 0.670 nan 8.290 nan 0.000 0.512 46 Q N -0.520 119.276 119.800 -0.007 0.000 2.421 46 Q HA 0.516 4.865 4.340 0.015 0.000 0.280 46 Q C -2.577 173.413 176.000 -0.016 0.000 1.085 46 Q CA -1.997 53.800 55.803 -0.009 0.000 0.807 46 Q CB 3.014 31.750 28.738 -0.003 0.000 1.405 46 Q HN 0.208 nan 8.270 nan 0.000 0.419 47 P HA 0.244 nan 4.420 nan 0.000 0.274 47 P C -2.604 174.686 177.300 -0.017 0.000 1.237 47 P CA -1.425 61.654 63.100 -0.035 0.000 0.793 47 P CB -0.247 31.434 31.700 -0.032 0.000 0.977 48 P HA 0.169 nan 4.420 nan 0.000 0.269 48 P C -0.201 177.164 177.300 0.107 0.000 1.215 48 P CA 0.261 63.374 63.100 0.023 0.000 0.780 48 P CB 0.443 32.087 31.700 -0.094 0.000 0.898 49 K N 2.086 122.600 120.400 0.189 0.000 2.324 49 K HA 0.384 4.713 4.320 0.015 0.000 0.253 49 K C -0.995 175.769 176.600 0.274 0.000 0.932 49 K CA -1.038 55.358 56.287 0.182 0.000 0.799 49 K CB 1.236 33.787 32.500 0.086 0.000 1.154 49 K HN 0.314 nan 8.250 nan 0.000 0.425 50 L N 5.546 126.902 121.223 0.221 0.000 2.367 50 L HA 0.163 4.512 4.340 0.015 0.000 0.275 50 L C 0.250 177.106 176.870 -0.024 0.000 1.129 50 L CA 0.432 55.302 54.840 0.049 0.000 0.839 50 L CB 0.472 42.565 42.059 0.057 0.000 1.133 50 L HN 0.801 nan 8.230 nan 0.000 0.453 51 L N 4.717 125.889 121.223 -0.085 0.000 2.453 51 L HA 0.366 4.715 4.340 0.015 0.000 0.190 51 L C 0.005 176.845 176.870 -0.050 0.000 1.093 51 L CA 0.125 54.903 54.840 -0.104 0.000 0.834 51 L CB 0.249 42.226 42.059 -0.136 0.000 1.090 51 L HN 0.483 nan 8.230 nan 0.000 0.489 52 I N -0.874 119.694 120.570 -0.004 0.000 2.686 52 I HA 0.253 4.432 4.170 0.015 0.000 0.295 52 I C -1.247 174.889 176.117 0.030 0.000 1.114 52 I CA -0.683 60.616 61.300 -0.001 0.000 1.038 52 I CB 2.339 40.378 38.000 0.065 0.000 1.238 52 I HN -0.026 nan 8.210 nan 0.000 0.420 53 Y N 3.636 123.914 120.300 -0.037 0.000 2.570 53 Y HA 0.784 5.344 4.550 0.017 0.000 0.345 53 Y C 0.563 176.432 175.900 -0.052 0.000 1.014 53 Y CA -1.340 56.712 58.100 -0.080 0.000 1.063 53 Y CB 1.459 39.862 38.460 -0.095 0.000 1.272 53 Y HN 0.775 nan 8.280 nan 0.000 0.477 54 A N 1.048 123.910 122.820 0.070 0.000 2.783 54 A HA 0.010 4.339 4.320 0.015 0.000 0.292 54 A C 1.582 179.166 177.584 -0.000 0.000 1.495 54 A CA 2.111 54.139 52.037 -0.016 0.000 0.787 54 A CB -2.225 16.782 19.000 0.012 0.000 1.017 54 A HN 2.800 nan 8.150 nan 0.000 0.516 55 A N -3.315 119.527 122.820 0.037 0.000 2.624 55 A HA -0.199 4.130 4.320 0.015 0.000 0.235 55 A C 2.077 179.755 177.584 0.157 0.000 0.588 55 A CA 2.585 54.724 52.037 0.171 0.000 1.172 55 A CB -2.256 16.914 19.000 0.285 0.000 1.370 55 A HN 2.481 nan 8.150 nan 0.000 0.695 56 S N -1.061 114.651 115.700 0.021 0.000 2.900 56 S HA 0.311 4.790 4.470 0.015 0.000 0.253 56 S C -0.200 174.314 174.600 -0.142 0.000 1.029 56 S CA 0.123 58.311 58.200 -0.021 0.000 1.096 56 S CB -0.106 63.099 63.200 0.009 0.000 1.067 56 S HN 0.608 nan 8.310 nan 0.000 0.610 57 N N 2.336 120.838 118.700 -0.330 0.000 2.414 57 N HA 0.321 5.069 4.740 0.015 0.000 0.256 57 N C -1.266 173.930 175.510 -0.522 0.000 1.029 57 N CA -0.377 52.334 53.050 -0.566 0.000 0.948 57 N CB 1.656 39.449 38.487 -1.157 0.000 1.102 57 N HN 0.251 nan 8.380 nan 0.000 0.496 58 L N 2.573 123.649 121.223 -0.245 0.000 2.361 58 L HA 0.087 4.436 4.340 0.015 0.000 0.278 58 L C 0.672 177.522 176.870 -0.034 0.000 1.113 58 L CA -0.159 54.617 54.840 -0.107 0.000 0.849 58 L CB 0.217 42.255 42.059 -0.036 0.000 1.155 58 L HN 0.454 nan 8.230 nan 0.000 0.452 59 E N 2.964 123.192 120.200 0.047 0.000 2.398 59 E HA 0.165 4.524 4.350 0.015 0.000 0.263 59 E C -0.255 176.395 176.600 0.084 0.000 1.046 59 E CA -0.004 56.494 56.400 0.164 0.000 0.908 59 E CB 0.660 30.448 29.700 0.147 0.000 0.963 59 E HN 0.658 nan 8.360 nan 0.000 0.431 60 S N 2.736 118.490 115.700 0.091 0.000 2.552 60 S HA 0.377 4.855 4.470 0.015 0.000 0.289 60 S C 1.209 175.833 174.600 0.039 0.000 1.304 60 S CA -0.090 58.143 58.200 0.056 0.000 1.063 60 S CB 0.691 63.921 63.200 0.050 0.000 0.848 60 S HN 1.334 nan 8.310 nan 0.000 0.499 61 G N 1.536 110.356 108.800 0.033 0.000 2.195 61 G HA2 -0.204 3.765 3.960 0.015 0.000 0.246 61 G HA3 -0.204 3.765 3.960 0.015 0.000 0.246 61 G C -0.012 174.906 174.900 0.030 0.000 0.984 61 G CA 0.045 45.163 45.100 0.029 0.000 0.633 61 G HN 0.697 nan 8.290 nan 0.000 0.525 62 I N 2.298 122.883 120.570 0.025 0.000 2.342 62 I HA 0.351 4.530 4.170 0.015 0.000 0.291 62 I C -1.790 174.380 176.117 0.088 0.000 1.010 62 I CA -3.226 58.083 61.300 0.016 0.000 1.308 62 I CB 0.561 38.529 38.000 -0.052 0.000 1.400 62 I HN -0.134 nan 8.210 nan 0.000 0.488 63 P HA 0.056 nan 4.420 nan 0.000 0.264 63 P C 0.542 177.967 177.300 0.207 0.000 1.183 63 P CA -0.130 63.086 63.100 0.192 0.000 0.763 63 P CB 0.608 32.452 31.700 0.240 0.000 0.807 64 A N 4.153 127.033 122.820 0.100 0.000 2.259 64 A HA -0.179 4.150 4.320 0.015 0.000 0.212 64 A C 1.855 179.456 177.584 0.029 0.000 1.178 64 A CA 0.934 53.008 52.037 0.061 0.000 0.734 64 A CB -0.866 18.146 19.000 0.020 0.000 0.774 64 A HN 0.672 nan 8.150 nan 0.000 0.481 65 R N -1.834 118.666 120.500 0.001 0.000 2.307 65 R HA 0.100 4.449 4.340 0.015 0.000 0.199 65 R C -0.632 175.530 176.300 -0.229 0.000 1.000 65 R CA 0.177 56.196 56.100 -0.135 0.000 1.023 65 R CB -0.333 29.840 30.300 -0.212 0.000 0.908 65 R HN 0.322 nan 8.270 nan 0.000 0.473 66 F N 1.855 121.770 119.950 -0.059 0.000 2.404 66 F HA 0.338 4.879 4.527 0.023 0.000 0.339 66 F C 0.298 176.036 175.800 -0.104 0.000 1.105 66 F CA -0.260 57.681 58.000 -0.098 0.000 1.087 66 F CB 1.819 40.771 39.000 -0.081 0.000 1.143 66 F HN 0.079 nan 8.300 nan 0.000 0.491 67 S N 1.136 116.855 115.700 0.031 0.000 2.550 67 S HA 0.897 5.376 4.470 0.015 0.000 0.270 67 S C -0.783 173.766 174.600 -0.084 0.000 1.145 67 S CA -0.931 57.257 58.200 -0.020 0.000 0.852 67 S CB 1.656 64.839 63.200 -0.029 0.000 1.119 67 S HN 0.933 nan 8.310 nan 0.000 0.465 68 G N 0.384 109.155 108.800 -0.048 0.000 2.524 68 G HA2 0.756 4.725 3.960 0.015 0.000 0.310 68 G HA3 0.756 4.725 3.960 0.015 0.000 0.310 68 G C -0.754 174.189 174.900 0.071 0.000 1.279 68 G CA -0.523 44.565 45.100 -0.020 0.000 0.974 68 G HN 1.514 nan 8.290 nan 0.000 0.484 69 S N -0.649 115.128 115.700 0.128 0.000 2.638 69 S HA 0.974 5.453 4.470 0.015 0.000 0.274 69 S C -0.062 174.626 174.600 0.146 0.000 1.157 69 S CA -0.160 58.107 58.200 0.112 0.000 0.826 69 S CB 1.784 65.004 63.200 0.033 0.000 1.139 69 S HN 2.596 nan 8.310 nan 0.000 0.474 70 G N -0.138 108.666 108.800 0.007 0.000 2.381 70 G HA2 0.473 4.442 3.960 0.015 0.000 0.672 70 G HA3 0.473 4.442 3.960 0.015 0.000 0.672 70 G C -0.666 174.017 174.900 -0.361 0.000 1.324 70 G CA 0.075 45.002 45.100 -0.288 0.000 0.975 70 G HN 2.386 nan 8.290 nan 0.000 0.593 71 S N -1.211 114.084 115.700 -0.675 0.000 2.597 71 S HA 0.923 5.402 4.470 0.015 0.000 0.274 71 S C 1.008 175.436 174.600 -0.286 0.000 1.132 71 S CA 0.756 58.783 58.200 -0.288 0.000 0.835 71 S CB 1.238 64.404 63.200 -0.056 0.000 1.092 71 S HN 3.146 nan 8.310 nan 0.000 0.457 72 G N 1.670 110.488 108.800 0.029 0.000 3.377 72 G HA2 -0.306 3.663 3.960 0.015 0.000 0.304 72 G HA3 -0.306 3.663 3.960 0.015 0.000 0.304 72 G C 0.791 175.788 174.900 0.163 0.000 1.366 72 G CA 1.393 46.531 45.100 0.062 0.000 1.020 72 G HN 2.328 nan 8.290 nan 0.000 0.621 73 T N -2.328 112.258 114.554 0.054 0.000 3.087 73 T HA 0.421 4.779 4.350 0.015 0.000 0.283 73 T C -0.188 174.586 174.700 0.122 0.000 0.956 73 T CA 0.869 63.079 62.100 0.183 0.000 0.894 73 T CB 0.776 69.707 68.868 0.106 0.000 1.160 73 T HN 0.499 nan 8.240 nan 0.000 0.532 74 D N 1.155 121.416 120.400 -0.232 0.000 2.344 74 D HA 0.564 5.213 4.640 0.015 0.000 0.239 74 D C -1.327 174.614 176.300 -0.600 0.000 1.064 74 D CA -0.199 53.673 54.000 -0.212 0.000 0.829 74 D CB 1.577 42.292 40.800 -0.141 0.000 1.129 74 D HN 0.208 nan 8.370 nan 0.000 0.506 75 F N 0.291 120.331 119.950 0.151 0.000 2.588 75 F HA 0.429 4.965 4.527 0.015 0.000 0.310 75 F C 0.547 176.535 175.800 0.314 0.000 1.082 75 F CA -0.752 57.392 58.000 0.240 0.000 0.929 75 F CB 2.383 41.556 39.000 0.289 0.000 1.254 75 F HN 0.067 nan 8.300 nan 0.000 0.455 76 T N 0.319 115.125 114.554 0.420 0.000 2.900 76 T HA 0.744 5.103 4.350 0.015 0.000 0.303 76 T C -1.876 172.764 174.700 -0.100 0.000 1.142 76 T CA -0.755 61.453 62.100 0.181 0.000 1.007 76 T CB 1.822 70.717 68.868 0.046 0.000 1.156 76 T HN 0.645 nan 8.240 nan 0.000 0.490 77 L N 2.156 123.074 121.223 -0.508 0.000 2.341 77 L HA 0.743 5.092 4.340 0.015 0.000 0.278 77 L C -1.081 175.527 176.870 -0.437 0.000 1.005 77 L CA -0.348 54.003 54.840 -0.816 0.000 0.818 77 L CB 1.455 42.588 42.059 -1.542 0.000 1.259 77 L HN 0.877 nan 8.230 nan 0.000 0.418 78 N N 4.859 123.377 118.700 -0.303 0.000 2.321 78 N HA 0.713 5.462 4.740 0.015 0.000 0.299 78 N C -1.430 173.932 175.510 -0.247 0.000 1.048 78 N CA -0.396 52.519 53.050 -0.224 0.000 0.836 78 N CB 1.911 40.321 38.487 -0.129 0.000 1.269 78 N HN 0.506 nan 8.380 nan 0.000 0.486 79 I N 1.201 121.596 120.570 -0.291 0.000 2.439 79 I HA 0.324 4.503 4.170 0.015 0.000 0.285 79 I C -0.972 175.018 176.117 -0.211 0.000 1.021 79 I CA -0.567 60.487 61.300 -0.410 0.000 1.091 79 I CB 1.387 39.047 38.000 -0.566 0.000 1.242 79 I HN 0.517 nan 8.210 nan 0.000 0.439 80 H N 6.759 125.658 119.070 -0.285 0.000 3.240 80 H HA 0.341 4.885 4.556 -0.020 0.000 0.329 80 H C -2.835 172.393 175.328 -0.167 0.000 1.024 80 H CA -1.505 54.428 56.048 -0.191 0.000 1.487 80 H CB 2.399 32.075 29.762 -0.144 0.000 1.909 80 H HN 0.359 nan 8.280 nan 0.000 0.465 81 P HA 0.139 nan 4.420 nan 0.000 0.286 81 P C -0.290 176.969 177.300 -0.069 0.000 1.261 81 P CA -0.557 62.596 63.100 0.089 0.000 0.821 81 P CB 2.089 33.824 31.700 0.058 0.000 1.013 82 V N 2.943 122.804 119.914 -0.088 0.000 2.715 82 V HA 0.084 4.213 4.120 0.015 0.000 0.299 82 V C 0.926 176.972 176.094 -0.080 0.000 1.054 82 V CA 0.346 62.569 62.300 -0.128 0.000 1.077 82 V CB 0.205 31.960 31.823 -0.114 0.000 0.972 82 V HN 0.584 nan 8.190 nan 0.000 0.484 83 E N 2.987 123.146 120.200 -0.070 0.000 2.355 83 E HA 0.323 4.682 4.350 0.015 0.000 0.261 83 E C 0.655 177.245 176.600 -0.016 0.000 0.943 83 E CA -0.680 55.699 56.400 -0.036 0.000 0.806 83 E CB 1.383 31.071 29.700 -0.021 0.000 1.286 83 E HN 0.716 nan 8.360 nan 0.000 0.424 84 E N 1.070 121.260 120.200 -0.018 0.000 2.047 84 E HA -0.234 4.125 4.350 0.015 0.000 0.191 84 E C 1.444 178.048 176.600 0.005 0.000 0.987 84 E CA 1.424 57.811 56.400 -0.022 0.000 0.799 84 E CB -0.317 29.360 29.700 -0.039 0.000 0.752 84 E HN 0.654 nan 8.360 nan 0.000 0.449 85 E N 1.480 121.696 120.200 0.025 0.000 2.463 85 E HA -0.166 4.192 4.350 0.015 0.000 0.201 85 E C 0.683 177.349 176.600 0.110 0.000 1.045 85 E CA 0.989 57.422 56.400 0.053 0.000 0.872 85 E CB -0.109 29.628 29.700 0.062 0.000 0.797 85 E HN 0.110 nan 8.360 nan 0.000 0.538 86 D N 1.203 121.678 120.400 0.125 0.000 2.340 86 D HA 0.096 4.745 4.640 0.015 0.000 0.220 86 D C 0.093 176.535 176.300 0.235 0.000 1.039 86 D CA 0.443 54.585 54.000 0.237 0.000 0.866 86 D CB 0.271 41.163 40.800 0.152 0.000 0.913 86 D HN 0.314 nan 8.370 nan 0.000 0.523 87 A N 0.747 123.637 122.820 0.117 0.000 2.444 87 A HA 0.542 4.871 4.320 0.015 0.000 0.273 87 A C 0.441 178.054 177.584 0.049 0.000 1.136 87 A CA 0.317 52.404 52.037 0.083 0.000 0.799 87 A CB 0.061 19.068 19.000 0.012 0.000 1.081 87 A HN 0.200 nan 8.150 nan 0.000 0.509 88 A N 2.240 125.075 122.820 0.025 0.000 2.428 88 A HA 0.742 5.071 4.320 0.015 0.000 0.304 88 A C -0.334 177.105 177.584 -0.241 0.000 1.085 88 A CA -0.328 51.624 52.037 -0.143 0.000 0.605 88 A CB 0.135 18.973 19.000 -0.270 0.000 1.393 88 A HN 0.897 nan 8.150 nan 0.000 0.541 89 T N 0.693 115.033 114.554 -0.357 0.000 2.823 89 T HA 0.672 5.031 4.350 0.015 0.000 0.279 89 T C -1.514 172.871 174.700 -0.525 0.000 0.998 89 T CA 0.182 62.090 62.100 -0.320 0.000 0.994 89 T CB 0.588 69.331 68.868 -0.209 0.000 0.960 89 T HN 0.381 nan 8.240 nan 0.000 0.448 90 Y N 1.289 121.543 120.300 -0.075 0.000 2.393 90 Y HA 0.594 5.156 4.550 0.019 0.000 0.341 90 Y C -0.705 175.233 175.900 0.064 0.000 0.988 90 Y CA -1.067 57.104 58.100 0.118 0.000 1.078 90 Y CB 1.390 39.972 38.460 0.204 0.000 1.203 90 Y HN 0.581 nan 8.280 nan 0.000 0.453 91 Y N 1.345 121.959 120.300 0.523 0.000 2.462 91 Y HA 0.573 5.133 4.550 0.016 0.000 0.346 91 Y C 0.006 176.101 175.900 0.325 0.000 0.976 91 Y CA -1.458 56.889 58.100 0.411 0.000 1.044 91 Y CB 1.434 40.102 38.460 0.346 0.000 1.230 91 Y HN 0.750 nan 8.280 nan 0.000 0.455 92 c N 1.520 120.171 118.600 0.084 0.000 2.358 92 c HA 0.828 5.407 4.570 0.015 0.000 0.354 92 c C -0.598 173.360 174.090 -0.219 0.000 1.183 92 c CA -0.634 55.338 56.329 -0.595 0.000 2.150 92 c CB 1.423 43.197 42.510 -1.228 0.000 2.361 92 c HN 0.862 nan 8.230 nan 0.000 0.535 93 Q N 1.455 121.030 119.800 -0.374 0.000 2.295 93 Q HA 0.414 4.763 4.340 0.015 0.000 0.268 93 Q C -1.641 174.128 176.000 -0.385 0.000 1.010 93 Q CA 0.019 55.567 55.803 -0.425 0.000 0.856 93 Q CB 2.336 30.723 28.738 -0.585 0.000 1.349 93 Q HN 1.014 nan 8.270 nan 0.000 0.412 94 Q N 0.710 120.306 119.800 -0.339 0.000 2.235 94 Q HA 0.642 4.991 4.340 0.015 0.000 0.256 94 Q C -0.730 175.168 176.000 -0.169 0.000 0.951 94 Q CA -0.458 55.201 55.803 -0.240 0.000 0.890 94 Q CB 2.073 30.691 28.738 -0.199 0.000 1.279 94 Q HN 0.369 nan 8.270 nan 0.000 0.444 95 S N 1.077 116.745 115.700 -0.053 0.000 2.902 95 S HA 0.185 4.664 4.470 0.015 0.000 0.250 95 S C 0.151 174.775 174.600 0.039 0.000 1.046 95 S CA -0.418 57.788 58.200 0.010 0.000 1.069 95 S CB -0.244 62.999 63.200 0.071 0.000 0.967 95 S HN 0.798 nan 8.310 nan 0.000 0.530 96 N N 1.430 120.069 118.700 -0.102 0.000 2.251 96 N HA 0.077 4.826 4.740 0.015 0.000 0.181 96 N C 0.458 175.819 175.510 -0.249 0.000 1.019 96 N CA 0.915 53.777 53.050 -0.314 0.000 0.862 96 N CB 0.466 38.791 38.487 -0.270 0.000 0.992 96 N HN 0.441 nan 8.380 nan 0.000 0.429 97 E N -0.594 119.515 120.200 -0.153 0.000 2.431 97 E HA 0.275 4.633 4.350 0.015 0.000 0.268 97 E C -1.815 174.733 176.600 -0.087 0.000 0.953 97 E CA -0.741 55.587 56.400 -0.121 0.000 0.810 97 E CB 1.800 31.442 29.700 -0.098 0.000 1.369 97 E HN -0.013 nan 8.360 nan 0.000 0.440 98 D N 1.358 121.717 120.400 -0.070 0.000 2.185 98 D HA 0.351 5.000 4.640 0.015 0.000 0.247 98 D C -2.199 174.077 176.300 -0.040 0.000 1.027 98 D CA -1.251 52.718 54.000 -0.051 0.000 0.861 98 D CB 1.234 42.008 40.800 -0.044 0.000 1.202 98 D HN 0.125 nan 8.370 nan 0.000 0.453 99 P HA 0.329 nan 4.420 nan 0.000 0.276 99 P C -0.563 176.712 177.300 -0.042 0.000 1.261 99 P CA -0.616 62.467 63.100 -0.028 0.000 0.800 99 P CB 0.967 32.660 31.700 -0.012 0.000 1.066 100 R N 0.023 120.494 120.500 -0.048 0.000 2.490 100 R HA 0.462 4.810 4.340 0.015 0.000 0.280 100 R C 0.348 176.598 176.300 -0.084 0.000 1.077 100 R CA 0.102 56.145 56.100 -0.096 0.000 1.065 100 R CB 0.341 30.574 30.300 -0.111 0.000 1.003 100 R HN 0.599 nan 8.270 nan 0.000 0.470 101 T N -0.704 113.760 114.554 -0.151 0.000 2.906 101 T HA 0.610 4.969 4.350 0.015 0.000 0.295 101 T C -0.672 173.922 174.700 -0.177 0.000 1.061 101 T CA -0.813 61.251 62.100 -0.059 0.000 1.000 101 T CB 1.123 69.982 68.868 -0.014 0.000 1.103 101 T HN 0.231 nan 8.240 nan 0.000 0.486 102 F N 0.039 119.962 119.950 -0.044 0.000 2.556 102 F HA 0.741 5.276 4.527 0.014 0.000 0.327 102 F C 1.114 176.930 175.800 0.026 0.000 1.059 102 F CA -0.644 57.341 58.000 -0.024 0.000 0.953 102 F CB 1.743 40.706 39.000 -0.061 0.000 1.227 102 F HN 1.009 nan 8.300 nan 0.000 0.478 103 G N -0.160 108.806 108.800 0.277 0.000 2.562 103 G HA2 0.402 4.371 3.960 0.015 0.000 0.275 103 G HA3 0.402 4.371 3.960 0.015 0.000 0.275 103 G C 0.946 176.023 174.900 0.295 0.000 1.196 103 G CA -0.270 44.955 45.100 0.209 0.000 0.908 103 G HN 0.922 nan 8.290 nan 0.000 0.524 104 G N -0.999 107.923 108.800 0.203 0.000 2.470 104 G HA2 0.405 4.374 3.960 0.015 0.000 0.220 104 G HA3 0.405 4.374 3.960 0.015 0.000 0.220 104 G C 1.054 176.062 174.900 0.181 0.000 1.121 104 G CA 1.100 46.314 45.100 0.190 0.000 0.766 104 G HN 2.059 nan 8.290 nan 0.000 0.553 105 G N -2.459 106.392 108.800 0.085 0.000 2.675 105 G HA2 0.240 4.209 3.960 0.015 0.000 0.686 105 G HA3 0.240 4.209 3.960 0.015 0.000 0.686 105 G C -0.633 174.192 174.900 -0.125 0.000 1.215 105 G CA -0.352 44.566 45.100 -0.304 0.000 0.777 105 G HN 0.716 nan 8.290 nan 0.000 0.638 106 T N 1.166 115.659 114.554 -0.102 0.000 2.881 106 T HA 0.538 4.897 4.350 0.015 0.000 0.291 106 T C 0.041 174.768 174.700 0.045 0.000 0.990 106 T CA -0.628 61.490 62.100 0.031 0.000 0.976 106 T CB 1.775 70.720 68.868 0.129 0.000 0.970 106 T HN 0.750 nan 8.240 nan 0.000 0.438 107 K N 3.199 123.618 120.400 0.033 0.000 2.276 107 K HA 0.544 4.873 4.320 0.015 0.000 0.285 107 K C -0.740 175.925 176.600 0.108 0.000 1.062 107 K CA -0.750 55.566 56.287 0.048 0.000 0.918 107 K CB 0.426 32.944 32.500 0.030 0.000 1.055 107 K HN 0.405 nan 8.250 nan 0.000 0.477 108 L N 3.599 124.920 121.223 0.163 0.000 2.282 108 L HA 0.415 4.764 4.340 0.015 0.000 0.288 108 L C -0.847 176.104 176.870 0.136 0.000 1.033 108 L CA 0.119 55.063 54.840 0.173 0.000 0.807 108 L CB 1.382 43.613 42.059 0.286 0.000 1.209 108 L HN 0.771 nan 8.230 nan 0.000 0.423 109 E N 4.929 125.200 120.200 0.119 0.000 2.212 109 E HA 0.399 4.757 4.350 0.015 0.000 0.268 109 E C -1.323 175.344 176.600 0.111 0.000 0.902 109 E CA -0.893 55.589 56.400 0.137 0.000 0.779 109 E CB 1.505 31.322 29.700 0.196 0.000 1.172 109 E HN 0.555 nan 8.360 nan 0.000 0.409 110 I N 3.439 124.062 120.570 0.089 0.000 2.353 110 I HA 0.258 4.437 4.170 0.015 0.000 0.293 110 I C 0.189 176.322 176.117 0.027 0.000 0.992 110 I CA -0.479 60.837 61.300 0.028 0.000 1.268 110 I CB 0.949 38.929 38.000 -0.034 0.000 1.387 110 I HN 0.366 nan 8.210 nan 0.000 0.478 111 K N 7.237 127.642 120.400 0.007 0.000 2.248 111 K HA 0.515 4.844 4.320 0.015 0.000 0.281 111 K C -0.038 176.452 176.600 -0.183 0.000 1.054 111 K CA -0.534 55.754 56.287 0.001 0.000 0.903 111 K CB 1.736 34.283 32.500 0.078 0.000 1.077 111 K HN 0.672 nan 8.250 nan 0.000 0.474 112 R N 0.559 120.773 120.500 -0.477 0.000 3.121 112 R HA 0.698 5.047 4.340 0.015 0.000 0.242 112 R C -0.881 175.269 176.300 -0.249 0.000 1.402 112 R CA -1.058 54.818 56.100 -0.374 0.000 1.042 112 R CB 0.433 30.466 30.300 -0.445 0.000 1.410 112 R HN 0.418 nan 8.270 nan 0.000 0.494 113 A N 0.882 123.628 122.820 -0.123 0.000 2.340 113 A HA 0.284 4.613 4.320 0.015 0.000 0.268 113 A C -0.692 176.972 177.584 0.133 0.000 1.100 113 A CA -0.533 51.517 52.037 0.021 0.000 0.803 113 A CB -0.000 19.013 19.000 0.022 0.000 1.043 113 A HN 0.643 nan 8.150 nan 0.000 0.488 114 D N 0.391 120.927 120.400 0.226 0.000 2.478 114 D HA 0.377 5.026 4.640 0.015 0.000 0.234 114 D C 0.116 176.582 176.300 0.277 0.000 1.154 114 D CA 1.648 55.840 54.000 0.321 0.000 0.874 114 D CB 0.626 41.560 40.800 0.225 0.000 1.198 114 D HN 0.760 nan 8.370 nan 0.000 0.455 115 A N 0.899 123.938 122.820 0.365 0.000 2.429 115 A HA 0.648 4.977 4.320 0.015 0.000 0.289 115 A C -0.423 177.324 177.584 0.272 0.000 1.043 115 A CA -0.646 51.554 52.037 0.272 0.000 0.722 115 A CB 1.328 20.476 19.000 0.246 0.000 1.243 115 A HN 0.548 nan 8.150 nan 0.000 0.415 116 A N 4.103 127.028 122.820 0.175 0.000 2.371 116 A HA 0.738 5.066 4.320 0.015 0.000 0.257 116 A C -2.160 175.447 177.584 0.039 0.000 1.089 116 A CA -1.215 50.875 52.037 0.087 0.000 0.794 116 A CB -0.286 18.764 19.000 0.082 0.000 1.029 116 A HN 0.604 nan 8.150 nan 0.000 0.488 117 P HA 0.238 nan 4.420 nan 0.000 0.277 117 P C -0.502 176.808 177.300 0.016 0.000 1.240 117 P CA -0.032 63.068 63.100 -0.000 0.000 0.798 117 P CB 0.760 32.312 31.700 -0.247 0.000 0.979 118 T N 1.556 116.152 114.554 0.070 0.000 2.743 118 T HA 0.322 4.681 4.350 0.015 0.000 0.292 118 T C -0.046 174.690 174.700 0.058 0.000 0.972 118 T CA -0.309 61.825 62.100 0.056 0.000 0.967 118 T CB 0.287 69.200 68.868 0.074 0.000 0.926 118 T HN 0.078 nan 8.240 nan 0.000 0.459 119 V N 3.680 123.604 119.914 0.017 0.000 2.427 119 V HA 0.567 4.696 4.120 0.015 0.000 0.286 119 V C 0.130 176.218 176.094 -0.011 0.000 1.034 119 V CA -0.671 61.632 62.300 0.004 0.000 0.893 119 V CB 1.683 33.471 31.823 -0.058 0.000 0.982 119 V HN 0.891 nan 8.190 nan 0.000 0.452 120 S N 4.838 120.542 115.700 0.007 0.000 2.521 120 S HA 0.716 5.195 4.470 0.015 0.000 0.295 120 S C -0.639 173.775 174.600 -0.309 0.000 1.098 120 S CA -0.417 57.685 58.200 -0.162 0.000 0.999 120 S CB 1.876 65.045 63.200 -0.051 0.000 1.034 120 S HN 0.694 nan 8.310 nan 0.000 0.483 121 I N 2.876 123.158 120.570 -0.481 0.000 2.509 121 I HA 0.641 4.820 4.170 0.015 0.000 0.293 121 I C -1.912 173.836 176.117 -0.615 0.000 1.020 121 I CA -0.981 60.139 61.300 -0.299 0.000 1.088 121 I CB 0.842 38.852 38.000 0.016 0.000 1.267 121 I HN 0.529 nan 8.210 nan 0.000 0.430 122 F N 7.543 127.440 119.950 -0.088 0.000 2.493 122 F HA 0.602 5.137 4.527 0.014 0.000 0.329 122 F C -2.286 173.353 175.800 -0.268 0.000 1.126 122 F CA -2.264 55.614 58.000 -0.203 0.000 0.937 122 F CB 1.208 40.073 39.000 -0.225 0.000 1.146 122 F HN 0.263 nan 8.300 nan 0.000 0.442 123 P HA 0.337 nan 4.420 nan 0.000 0.276 123 P C -2.640 174.501 177.300 -0.264 0.000 1.261 123 P CA -1.659 61.115 63.100 -0.543 0.000 0.800 123 P CB 0.024 31.147 31.700 -0.961 0.000 1.066 124 P HA 0.074 nan 4.420 nan 0.000 0.269 124 P C -0.162 177.023 177.300 -0.191 0.000 1.215 124 P CA -0.013 62.908 63.100 -0.299 0.000 0.780 124 P CB 0.091 31.483 31.700 -0.514 0.000 0.898 125 S N -0.239 115.373 115.700 -0.147 0.000 2.586 125 S HA 0.177 4.655 4.470 0.015 0.000 0.274 125 S C 1.421 175.973 174.600 -0.080 0.000 1.281 125 S CA 0.146 58.288 58.200 -0.096 0.000 1.035 125 S CB 0.636 63.787 63.200 -0.082 0.000 0.962 125 S HN 0.474 nan 8.310 nan 0.000 0.512 126 S N 2.039 117.709 115.700 -0.049 0.000 2.383 126 S HA -0.229 4.250 4.470 0.015 0.000 0.229 126 S C 1.362 175.942 174.600 -0.033 0.000 1.030 126 S CA 1.445 59.627 58.200 -0.029 0.000 1.002 126 S CB -0.890 62.301 63.200 -0.014 0.000 0.829 126 S HN 0.839 nan 8.310 nan 0.000 0.467 127 E N 1.336 121.513 120.200 -0.038 0.000 2.058 127 E HA -0.199 4.160 4.350 0.015 0.000 0.194 127 E C 2.338 178.912 176.600 -0.043 0.000 0.997 127 E CA 1.585 57.964 56.400 -0.035 0.000 0.801 127 E CB -0.337 29.341 29.700 -0.036 0.000 0.746 127 E HN 0.754 nan 8.360 nan 0.000 0.450 128 Q N 0.316 120.079 119.800 -0.062 0.000 2.084 128 Q HA -0.164 4.185 4.340 0.015 0.000 0.202 128 Q C 2.167 178.125 176.000 -0.070 0.000 0.978 128 Q CA 1.039 56.798 55.803 -0.074 0.000 0.844 128 Q CB -0.064 28.611 28.738 -0.105 0.000 0.898 128 Q HN 0.309 nan 8.270 nan 0.000 0.426 129 L N 0.457 121.638 121.223 -0.070 0.000 2.079 129 L HA -0.194 4.155 4.340 0.015 0.000 0.210 129 L C 2.749 179.609 176.870 -0.017 0.000 1.081 129 L CA 1.701 56.514 54.840 -0.045 0.000 0.752 129 L CB -0.789 41.258 42.059 -0.020 0.000 0.896 129 L HN 0.477 nan 8.230 nan 0.000 0.433 130 T N -3.629 110.915 114.554 -0.016 0.000 2.881 130 T HA -0.179 4.179 4.350 0.015 0.000 0.270 130 T C 1.874 176.568 174.700 -0.010 0.000 1.068 130 T CA 1.328 63.423 62.100 -0.008 0.000 1.131 130 T CB -0.411 68.451 68.868 -0.010 0.000 0.871 130 T HN 0.416 nan 8.240 nan 0.000 0.479 131 S N 0.222 115.911 115.700 -0.019 0.000 2.603 131 S HA 0.396 4.875 4.470 0.015 0.000 0.220 131 S C 1.914 176.505 174.600 -0.015 0.000 0.967 131 S CA 0.611 58.800 58.200 -0.018 0.000 0.920 131 S CB -0.850 62.334 63.200 -0.026 0.000 0.773 131 S HN 1.377 nan 8.310 nan 0.000 0.529 132 G N -0.420 108.373 108.800 -0.012 0.000 2.176 132 G HA2 -0.084 3.885 3.960 0.015 0.000 0.253 132 G HA3 -0.084 3.885 3.960 0.015 0.000 0.253 132 G C 0.357 175.251 174.900 -0.010 0.000 0.979 132 G CA -0.122 44.976 45.100 -0.004 0.000 0.641 132 G HN 1.197 nan 8.290 nan 0.000 0.530 133 G N -0.890 107.890 108.800 -0.033 0.000 2.511 133 G HA2 0.916 4.885 3.960 0.015 0.000 0.318 133 G HA3 0.916 4.885 3.960 0.015 0.000 0.318 133 G C -0.514 174.326 174.900 -0.101 0.000 1.210 133 G CA -0.038 45.032 45.100 -0.051 0.000 0.969 133 G HN 1.654 nan 8.290 nan 0.000 0.484 134 A N 0.151 122.888 122.820 -0.139 0.000 2.429 134 A HA 0.737 5.066 4.320 0.015 0.000 0.289 134 A C -0.527 176.894 177.584 -0.272 0.000 1.043 134 A CA -0.468 51.403 52.037 -0.278 0.000 0.722 134 A CB 1.565 20.316 19.000 -0.415 0.000 1.243 134 A HN 0.781 nan 8.150 nan 0.000 0.415 135 S N 1.040 116.571 115.700 -0.282 0.000 2.552 135 S HA 0.574 5.053 4.470 0.015 0.000 0.314 135 S C -0.401 174.044 174.600 -0.259 0.000 1.099 135 S CA -0.454 57.600 58.200 -0.243 0.000 1.070 135 S CB 1.439 64.537 63.200 -0.169 0.000 0.998 135 S HN 0.673 nan 8.310 nan 0.000 0.474 136 V N 4.110 123.853 119.914 -0.284 0.000 2.427 136 V HA 0.546 4.675 4.120 0.015 0.000 0.286 136 V C -0.212 175.833 176.094 -0.082 0.000 1.034 136 V CA -0.574 61.627 62.300 -0.166 0.000 0.893 136 V CB 1.488 33.209 31.823 -0.170 0.000 0.982 136 V HN 0.648 nan 8.190 nan 0.000 0.452 137 V N 3.446 123.430 119.914 0.116 0.000 2.680 137 V HA 0.479 4.608 4.120 0.015 0.000 0.309 137 V C -0.362 175.890 176.094 0.264 0.000 1.052 137 V CA -0.480 61.909 62.300 0.148 0.000 0.908 137 V CB 1.990 33.735 31.823 -0.130 0.000 1.001 137 V HN 0.966 nan 8.190 nan 0.000 0.431 138 c N 4.548 123.300 118.600 0.253 0.000 2.396 138 c HA 0.661 5.240 4.570 0.015 0.000 0.321 138 c C -0.409 173.759 174.090 0.130 0.000 1.233 138 c CA -0.715 55.683 56.329 0.116 0.000 1.440 138 c CB 0.415 42.918 42.510 -0.013 0.000 2.110 138 c HN 0.804 nan 8.230 nan 0.000 0.473 139 F N 4.439 124.510 119.950 0.202 0.000 2.436 139 F HA 0.552 5.089 4.527 0.015 0.000 0.340 139 F C 0.172 176.014 175.800 0.070 0.000 1.113 139 F CA -0.836 57.254 58.000 0.150 0.000 1.022 139 F CB 1.030 40.166 39.000 0.228 0.000 1.128 139 F HN 0.191 nan 8.300 nan 0.000 0.466 140 L N 4.463 125.842 121.223 0.260 0.000 2.356 140 L HA 0.357 4.706 4.340 0.015 0.000 0.264 140 L C -0.850 176.217 176.870 0.328 0.000 1.029 140 L CA -0.308 54.624 54.840 0.153 0.000 0.897 140 L CB 0.769 42.796 42.059 -0.053 0.000 1.256 140 L HN 0.657 nan 8.230 nan 0.000 0.444 141 N N 2.019 120.871 118.700 0.253 0.000 2.487 141 N HA 0.265 5.014 4.740 0.015 0.000 0.292 141 N C -0.468 175.164 175.510 0.202 0.000 1.108 141 N CA -0.836 52.326 53.050 0.187 0.000 0.956 141 N CB 0.758 39.302 38.487 0.095 0.000 1.176 141 N HN 0.449 nan 8.380 nan 0.000 0.484 142 N N 0.577 119.309 118.700 0.053 0.000 2.629 142 N HA -0.219 4.530 4.740 0.015 0.000 0.278 142 N C -1.537 174.043 175.510 0.116 0.000 1.102 142 N CA 0.617 53.675 53.050 0.012 0.000 0.759 142 N CB -1.281 37.225 38.487 0.033 0.000 0.911 142 N HN 0.376 nan 8.380 nan 0.000 0.553 143 F N -1.610 118.401 119.950 0.101 0.000 2.631 143 F HA 0.862 5.398 4.527 0.015 0.000 0.328 143 F C -0.524 175.467 175.800 0.319 0.000 1.067 143 F CA -1.511 56.539 58.000 0.083 0.000 0.969 143 F CB 1.409 40.287 39.000 -0.204 0.000 1.332 143 F HN 0.033 nan 8.300 nan 0.000 0.490 144 Y N 1.515 122.106 120.300 0.485 0.000 2.474 144 Y HA 0.486 5.045 4.550 0.015 0.000 0.326 144 Y C -2.963 173.245 175.900 0.513 0.000 1.160 144 Y CA -2.102 56.282 58.100 0.473 0.000 1.056 144 Y CB 2.410 41.042 38.460 0.287 0.000 1.330 144 Y HN 0.514 nan 8.280 nan 0.000 0.447 145 P HA 0.104 nan 4.420 nan 0.000 0.277 145 P C -0.375 176.879 177.300 -0.076 0.000 1.276 145 P CA -0.111 62.522 63.100 -0.779 0.000 0.788 145 P CB 0.880 32.240 31.700 -0.567 0.000 1.114 146 K N -0.802 119.356 120.400 -0.402 0.000 2.439 146 K HA -0.004 4.325 4.320 0.015 0.000 0.197 146 K C -0.038 176.678 176.600 0.194 0.000 1.041 146 K CA 0.654 56.786 56.287 -0.258 0.000 0.970 146 K CB -0.411 31.370 32.500 -1.200 0.000 0.773 146 K HN 0.228 nan 8.250 nan 0.000 0.479 147 D N 1.752 122.183 120.400 0.051 0.000 2.382 147 D HA 0.167 4.816 4.640 0.015 0.000 0.259 147 D C -0.409 176.013 176.300 0.203 0.000 1.224 147 D CA 0.642 54.684 54.000 0.071 0.000 0.894 147 D CB 0.728 41.494 40.800 -0.055 0.000 1.127 147 D HN 0.276 nan 8.370 nan 0.000 0.487 148 I N 1.933 122.667 120.570 0.272 0.000 2.947 148 I HA 0.207 4.386 4.170 0.015 0.000 0.301 148 I C -1.856 174.387 176.117 0.209 0.000 1.453 148 I CA -0.727 60.679 61.300 0.178 0.000 0.984 148 I CB 2.301 40.272 38.000 -0.049 0.000 1.333 148 I HN 0.353 nan 8.210 nan 0.000 0.475 149 N N 4.243 122.984 118.700 0.069 0.000 2.331 149 N HA 0.697 5.446 4.740 0.015 0.000 0.280 149 N C -2.190 173.299 175.510 -0.035 0.000 1.155 149 N CA -0.619 52.474 53.050 0.071 0.000 0.822 149 N CB 2.243 40.781 38.487 0.084 0.000 1.619 149 N HN 0.254 nan 8.380 nan 0.000 0.476 150 V N 0.516 120.405 119.914 -0.041 0.000 2.680 150 V HA 0.612 4.741 4.120 0.015 0.000 0.309 150 V C -0.541 175.499 176.094 -0.090 0.000 1.052 150 V CA -0.601 61.619 62.300 -0.132 0.000 0.908 150 V CB 1.749 33.454 31.823 -0.196 0.000 1.001 150 V HN 0.724 nan 8.190 nan 0.000 0.431 151 K N 2.346 122.646 120.400 -0.167 0.000 2.378 151 K HA 0.554 4.883 4.320 0.015 0.000 0.252 151 K C -1.799 174.701 176.600 -0.166 0.000 0.931 151 K CA -0.228 56.015 56.287 -0.073 0.000 0.794 151 K CB 1.741 34.212 32.500 -0.048 0.000 1.181 151 K HN 0.593 nan 8.250 nan 0.000 0.425 152 W N 2.445 123.741 121.300 -0.006 0.000 2.429 152 W HA 0.446 5.115 4.660 0.015 0.000 0.314 152 W C -0.338 176.160 176.519 -0.036 0.000 1.062 152 W CA -0.565 56.776 57.345 -0.006 0.000 1.211 152 W CB 1.532 31.002 29.460 0.017 0.000 1.305 152 W HN 0.182 nan 8.180 nan 0.000 0.476 153 K N 3.803 124.303 120.400 0.168 0.000 2.358 153 K HA 0.533 4.862 4.320 0.015 0.000 0.260 153 K C -0.902 175.677 176.600 -0.035 0.000 0.956 153 K CA -0.329 55.978 56.287 0.033 0.000 0.834 153 K CB 1.201 33.682 32.500 -0.030 0.000 1.102 153 K HN 0.376 nan 8.250 nan 0.000 0.431 154 I N 3.257 123.737 120.570 -0.150 0.000 2.355 154 I HA 0.155 4.334 4.170 0.015 0.000 0.288 154 I C -0.511 175.395 176.117 -0.352 0.000 0.999 154 I CA -0.473 60.589 61.300 -0.396 0.000 1.163 154 I CB 1.533 39.208 38.000 -0.541 0.000 1.316 154 I HN 0.679 nan 8.210 nan 0.000 0.454 155 D N 5.676 125.877 120.400 -0.332 0.000 2.689 155 D HA -0.187 4.462 4.640 0.015 0.000 0.237 155 D C 1.172 177.399 176.300 -0.123 0.000 1.148 155 D CA 1.624 55.514 54.000 -0.184 0.000 0.656 155 D CB -0.819 39.930 40.800 -0.086 0.000 1.050 155 D HN 1.114 nan 8.370 nan 0.000 0.426 156 G N -1.234 107.495 108.800 -0.119 0.000 2.220 156 G HA2 -0.343 3.626 3.960 0.015 0.000 0.269 156 G HA3 -0.343 3.626 3.960 0.015 0.000 0.269 156 G C 0.485 175.345 174.900 -0.068 0.000 0.977 156 G CA 0.694 45.746 45.100 -0.079 0.000 0.634 156 G HN 0.702 nan 8.290 nan 0.000 0.539 157 S N 0.211 115.860 115.700 -0.085 0.000 2.489 157 S HA 0.507 4.986 4.470 0.015 0.000 0.291 157 S C 0.123 174.693 174.600 -0.050 0.000 1.151 157 S CA -0.383 57.779 58.200 -0.064 0.000 1.082 157 S CB 1.466 64.625 63.200 -0.069 0.000 1.019 157 S HN 0.466 nan 8.310 nan 0.000 0.492 158 E N 2.188 122.376 120.200 -0.019 0.000 2.360 158 E HA 0.222 4.580 4.350 0.015 0.000 0.269 158 E C -0.210 176.403 176.600 0.021 0.000 1.022 158 E CA -0.220 56.188 56.400 0.013 0.000 0.887 158 E CB 0.554 30.264 29.700 0.017 0.000 0.990 158 E HN 0.428 nan 8.360 nan 0.000 0.426 159 R N 2.055 122.594 120.500 0.065 0.000 2.686 159 R HA 0.125 4.474 4.340 0.015 0.000 0.286 159 R C 0.123 176.479 176.300 0.093 0.000 0.969 159 R CA -0.128 56.005 56.100 0.056 0.000 0.898 159 R CB 1.041 31.363 30.300 0.037 0.000 1.183 159 R HN 0.708 nan 8.270 nan 0.000 0.456 160 Q N 1.335 121.172 119.800 0.062 0.000 2.384 160 Q HA 0.310 4.658 4.340 0.015 0.000 0.264 160 Q C -0.443 175.587 176.000 0.051 0.000 0.825 160 Q CA -0.431 55.416 55.803 0.073 0.000 0.984 160 Q CB 0.343 29.117 28.738 0.060 0.000 1.183 160 Q HN 0.381 nan 8.270 nan 0.000 0.537 161 N N 1.333 120.050 118.700 0.028 0.000 2.488 161 N HA 0.326 5.074 4.740 0.015 0.000 0.274 161 N C 0.352 175.858 175.510 -0.007 0.000 1.111 161 N CA 1.101 54.161 53.050 0.016 0.000 0.974 161 N CB 1.384 39.879 38.487 0.013 0.000 1.089 161 N HN 0.549 nan 8.380 nan 0.000 0.465 162 G N 0.286 109.081 108.800 -0.009 0.000 2.130 162 G HA2 -0.215 3.754 3.960 0.015 0.000 0.216 162 G HA3 -0.215 3.754 3.960 0.015 0.000 0.216 162 G C -0.507 174.355 174.900 -0.064 0.000 0.999 162 G CA -0.277 44.801 45.100 -0.037 0.000 0.686 162 G HN 0.441 nan 8.290 nan 0.000 0.515 163 V N 1.376 121.281 119.914 -0.015 0.000 2.384 163 V HA 0.669 4.798 4.120 0.015 0.000 0.287 163 V C 0.435 176.569 176.094 0.067 0.000 1.020 163 V CA -0.676 61.632 62.300 0.014 0.000 0.850 163 V CB 1.530 33.417 31.823 0.107 0.000 0.987 163 V HN 0.345 nan 8.190 nan 0.000 0.436 164 L N 5.401 126.666 121.223 0.069 0.000 2.305 164 L HA 0.632 4.981 4.340 0.015 0.000 0.284 164 L C -0.270 176.679 176.870 0.131 0.000 1.013 164 L CA -0.469 54.427 54.840 0.094 0.000 0.819 164 L CB 1.294 43.392 42.059 0.066 0.000 1.227 164 L HN 0.507 nan 8.230 nan 0.000 0.417 165 N N 1.619 120.417 118.700 0.164 0.000 2.361 165 N HA 0.509 5.258 4.740 0.015 0.000 0.302 165 N C -1.079 174.566 175.510 0.224 0.000 1.074 165 N CA -0.369 52.772 53.050 0.152 0.000 0.850 165 N CB 2.362 40.951 38.487 0.171 0.000 1.228 165 N HN 0.471 nan 8.380 nan 0.000 0.491 166 S N 1.203 116.985 115.700 0.137 0.000 2.614 166 S HA 0.462 4.941 4.470 0.015 0.000 0.275 166 S C -1.394 173.337 174.600 0.218 0.000 1.161 166 S CA -0.734 57.622 58.200 0.259 0.000 0.969 166 S CB 0.710 64.015 63.200 0.176 0.000 1.059 166 S HN 0.396 nan 8.310 nan 0.000 0.482 167 W N 2.874 124.245 121.300 0.118 0.000 2.509 167 W HA 0.395 5.064 4.660 0.015 0.000 0.351 167 W C 0.755 177.336 176.519 0.104 0.000 1.107 167 W CA -0.741 56.684 57.345 0.132 0.000 1.264 167 W CB 1.824 31.360 29.460 0.126 0.000 1.312 167 W HN 0.725 nan 8.180 nan 0.000 0.608 168 T N -1.522 113.223 114.554 0.317 0.000 2.897 168 T HA 0.260 4.619 4.350 0.015 0.000 0.278 168 T C -0.092 174.752 174.700 0.240 0.000 0.981 168 T CA -0.759 61.452 62.100 0.186 0.000 0.973 168 T CB 1.839 70.749 68.868 0.071 0.000 1.092 168 T HN 0.207 nan 8.240 nan 0.000 0.543 169 D N 0.211 120.690 120.400 0.132 0.000 2.383 169 D HA 0.139 4.788 4.640 0.015 0.000 0.248 169 D C 0.217 176.495 176.300 -0.036 0.000 1.170 169 D CA -0.300 53.769 54.000 0.114 0.000 0.977 169 D CB 0.876 41.710 40.800 0.058 0.000 1.120 169 D HN 0.612 nan 8.370 nan 0.000 0.481 170 Q N 0.908 120.593 119.800 -0.191 0.000 2.315 170 Q HA -0.059 4.289 4.340 0.015 0.000 0.289 170 Q C -0.127 175.711 176.000 -0.269 0.000 1.044 170 Q CA 0.277 55.766 55.803 -0.523 0.000 0.920 170 Q CB 0.603 29.061 28.738 -0.467 0.000 1.214 170 Q HN 0.309 nan 8.270 nan 0.000 0.392 171 D N 1.509 121.743 120.400 -0.277 0.000 2.423 171 D HA -0.042 4.607 4.640 0.015 0.000 0.238 171 D C -0.005 176.227 176.300 -0.114 0.000 1.142 171 D CA 0.240 54.147 54.000 -0.155 0.000 0.884 171 D CB 1.292 42.008 40.800 -0.140 0.000 1.199 171 D HN 0.561 nan 8.370 nan 0.000 0.438 172 S N 1.235 116.893 115.700 -0.070 0.000 2.496 172 S HA -0.039 4.440 4.470 0.015 0.000 0.224 172 S C 1.282 175.862 174.600 -0.033 0.000 0.996 172 S CA 0.570 58.745 58.200 -0.041 0.000 0.927 172 S CB 0.217 63.405 63.200 -0.021 0.000 0.774 172 S HN 0.513 nan 8.310 nan 0.000 0.524 173 K N -0.919 119.456 120.400 -0.041 0.000 2.450 173 K HA 0.312 4.640 4.320 0.015 0.000 0.206 173 K C 0.359 176.933 176.600 -0.044 0.000 1.148 173 K CA 0.094 56.361 56.287 -0.033 0.000 1.014 173 K CB 0.339 32.825 32.500 -0.023 0.000 0.966 173 K HN 0.001 nan 8.250 nan 0.000 0.566 174 D N 1.025 121.388 120.400 -0.061 0.000 2.514 174 D HA 0.094 4.743 4.640 0.015 0.000 0.249 174 D C 0.030 176.272 176.300 -0.097 0.000 1.036 174 D CA 0.579 54.539 54.000 -0.067 0.000 0.911 174 D CB 0.639 41.402 40.800 -0.062 0.000 1.145 174 D HN -0.014 nan 8.370 nan 0.000 0.495 175 S N -0.776 114.847 115.700 -0.128 0.000 3.228 175 S HA -0.148 4.330 4.470 0.015 0.000 0.282 175 S C 0.524 175.012 174.600 -0.185 0.000 1.286 175 S CA 0.991 59.087 58.200 -0.174 0.000 1.066 175 S CB -2.022 61.073 63.200 -0.175 0.000 1.277 175 S HN 0.579 nan 8.310 nan 0.000 0.661 176 T N -1.002 113.460 114.554 -0.153 0.000 2.897 176 T HA 0.770 5.129 4.350 0.015 0.000 0.278 176 T C -0.236 174.289 174.700 -0.292 0.000 0.981 176 T CA -0.553 61.506 62.100 -0.068 0.000 0.973 176 T CB 1.016 69.868 68.868 -0.027 0.000 1.092 176 T HN 0.173 nan 8.240 nan 0.000 0.543 177 Y N -1.004 119.112 120.300 -0.306 0.000 2.630 177 Y HA 0.705 5.263 4.550 0.014 0.000 0.337 177 Y C 0.528 175.944 175.900 -0.807 0.000 1.051 177 Y CA -0.891 56.937 58.100 -0.453 0.000 1.121 177 Y CB 2.548 40.759 38.460 -0.414 0.000 1.299 177 Y HN 0.772 nan 8.280 nan 0.000 0.498 178 S N 1.205 116.736 115.700 -0.283 0.000 2.588 178 S HA 0.818 5.297 4.470 0.015 0.000 0.275 178 S C -1.398 173.215 174.600 0.021 0.000 1.130 178 S CA -0.819 57.298 58.200 -0.138 0.000 0.855 178 S CB 1.904 65.058 63.200 -0.077 0.000 1.116 178 S HN 0.591 nan 8.310 nan 0.000 0.472 179 M N 0.470 120.125 119.600 0.092 0.000 2.534 179 M HA 0.780 5.269 4.480 0.015 0.000 0.280 179 M C -1.371 174.931 176.300 0.002 0.000 1.217 179 M CA -0.460 54.767 55.300 -0.122 0.000 0.893 179 M CB 1.958 34.153 32.600 -0.675 0.000 1.730 179 M HN 0.453 nan 8.290 nan 0.000 0.483 180 S N 1.084 116.796 115.700 0.021 0.000 2.557 180 S HA 0.830 5.309 4.470 0.015 0.000 0.291 180 S C -1.168 173.511 174.600 0.132 0.000 1.116 180 S CA -0.457 57.881 58.200 0.231 0.000 0.992 180 S CB 1.849 65.314 63.200 0.442 0.000 1.028 180 S HN 1.025 nan 8.310 nan 0.000 0.484 181 S N 2.114 117.927 115.700 0.189 0.000 2.449 181 S HA 0.706 5.185 4.470 0.015 0.000 0.310 181 S C -0.842 173.968 174.600 0.352 0.000 1.096 181 S CA -0.352 58.009 58.200 0.268 0.000 1.095 181 S CB 0.943 64.338 63.200 0.326 0.000 1.007 181 S HN 0.825 nan 8.310 nan 0.000 0.474 182 T N 5.157 119.833 114.554 0.203 0.000 2.809 182 T HA 0.454 4.812 4.350 0.015 0.000 0.284 182 T C -1.035 173.564 174.700 -0.168 0.000 0.992 182 T CA -0.408 61.712 62.100 0.033 0.000 0.957 182 T CB 1.049 69.923 68.868 0.011 0.000 0.942 182 T HN 0.528 nan 8.240 nan 0.000 0.439 183 L N 3.994 124.920 121.223 -0.495 0.000 2.280 183 L HA 0.631 4.980 4.340 0.015 0.000 0.287 183 L C -0.393 176.242 176.870 -0.393 0.000 1.023 183 L CA 0.148 54.590 54.840 -0.662 0.000 0.819 183 L CB 1.152 42.348 42.059 -1.437 0.000 1.212 183 L HN 0.542 nan 8.230 nan 0.000 0.420 184 T N 6.651 121.063 114.554 -0.237 0.000 2.779 184 T HA 0.734 5.093 4.350 0.015 0.000 0.280 184 T C -0.403 174.234 174.700 -0.105 0.000 0.987 184 T CA -0.261 61.743 62.100 -0.160 0.000 0.966 184 T CB 0.874 69.677 68.868 -0.108 0.000 0.933 184 T HN 0.493 nan 8.240 nan 0.000 0.442 185 L N 1.482 122.657 121.223 -0.080 0.000 2.303 185 L HA 0.736 5.085 4.340 0.015 0.000 0.256 185 L C 0.754 177.625 176.870 0.002 0.000 1.034 185 L CA -1.408 53.427 54.840 -0.007 0.000 0.832 185 L CB 1.381 43.481 42.059 0.069 0.000 1.403 185 L HN 0.595 nan 8.230 nan 0.000 0.419 186 T N -3.441 111.137 114.554 0.039 0.000 2.849 186 T HA 0.204 4.563 4.350 0.015 0.000 0.284 186 T C 0.805 175.550 174.700 0.076 0.000 1.004 186 T CA -0.495 61.627 62.100 0.037 0.000 1.021 186 T CB 1.233 70.125 68.868 0.040 0.000 1.013 186 T HN 0.728 nan 8.240 nan 0.000 0.527 187 K N 0.590 121.028 120.400 0.063 0.000 2.103 187 K HA -0.191 4.138 4.320 0.015 0.000 0.207 187 K C 1.406 178.096 176.600 0.150 0.000 1.048 187 K CA 2.147 58.500 56.287 0.109 0.000 0.930 187 K CB -0.367 32.174 32.500 0.068 0.000 0.716 187 K HN 0.741 nan 8.250 nan 0.000 0.444 188 D N -0.115 120.344 120.400 0.098 0.000 2.183 188 D HA -0.123 4.526 4.640 0.015 0.000 0.203 188 D C 1.654 178.007 176.300 0.089 0.000 0.969 188 D CA 0.952 54.998 54.000 0.076 0.000 0.842 188 D CB 0.151 40.978 40.800 0.044 0.000 0.957 188 D HN 0.312 nan 8.370 nan 0.000 0.484 189 E N -0.582 119.697 120.200 0.133 0.000 2.047 189 E HA -0.203 4.156 4.350 0.015 0.000 0.191 189 E C 1.729 178.513 176.600 0.306 0.000 0.987 189 E CA 0.556 57.069 56.400 0.188 0.000 0.799 189 E CB -0.062 29.752 29.700 0.189 0.000 0.752 189 E HN 0.344 nan 8.360 nan 0.000 0.449 190 Y N 1.721 122.130 120.300 0.182 0.000 2.207 190 Y HA -0.171 4.387 4.550 0.015 0.000 0.287 190 Y C 1.578 177.621 175.900 0.238 0.000 1.156 190 Y CA 1.702 59.942 58.100 0.234 0.000 1.182 190 Y CB 0.082 38.575 38.460 0.055 0.000 0.979 190 Y HN 0.037 nan 8.280 nan 0.000 0.521 191 E N 0.091 120.307 120.200 0.027 0.000 2.482 191 E HA -0.107 4.251 4.350 0.015 0.000 0.196 191 E C 1.908 178.445 176.600 -0.104 0.000 1.047 191 E CA 0.627 56.970 56.400 -0.095 0.000 0.869 191 E CB -0.038 29.671 29.700 0.014 0.000 0.836 191 E HN 0.651 nan 8.360 nan 0.000 0.520 192 R N 0.180 120.604 120.500 -0.127 0.000 2.280 192 R HA 0.077 4.426 4.340 0.015 0.000 0.195 192 R C 0.588 176.645 176.300 -0.406 0.000 0.935 192 R CA 0.250 56.191 56.100 -0.266 0.000 1.033 192 R CB 0.189 30.288 30.300 -0.336 0.000 0.964 192 R HN 0.078 nan 8.270 nan 0.000 0.489 193 H N -0.041 118.990 119.070 -0.065 0.000 2.595 193 H HA 0.221 4.786 4.556 0.015 0.000 0.346 193 H C -0.156 175.084 175.328 -0.147 0.000 1.181 193 H CA -0.713 55.248 56.048 -0.144 0.000 1.242 193 H CB 2.006 31.620 29.762 -0.246 0.000 1.652 193 H HN 0.059 nan 8.280 nan 0.000 0.548 194 N N 0.239 118.891 118.700 -0.080 0.000 2.419 194 N HA -0.087 4.662 4.740 0.015 0.000 0.216 194 N C -0.174 175.249 175.510 -0.145 0.000 1.118 194 N CA 0.227 53.242 53.050 -0.057 0.000 0.850 194 N CB 0.865 39.327 38.487 -0.043 0.000 1.292 194 N HN 0.359 nan 8.380 nan 0.000 0.467 195 S N 0.440 115.946 115.700 -0.324 0.000 2.422 195 S HA 0.408 4.887 4.470 0.015 0.000 0.308 195 S C -1.529 172.694 174.600 -0.627 0.000 1.097 195 S CA -0.515 57.471 58.200 -0.356 0.000 1.099 195 S CB -0.036 63.033 63.200 -0.218 0.000 0.976 195 S HN 0.165 nan 8.310 nan 0.000 0.471 196 Y N 3.055 123.100 120.300 -0.425 0.000 2.334 196 Y HA 0.463 5.022 4.550 0.015 0.000 0.336 196 Y C 0.696 176.509 175.900 -0.145 0.000 0.960 196 Y CA -0.576 57.352 58.100 -0.286 0.000 1.164 196 Y CB 2.088 40.272 38.460 -0.460 0.000 1.155 196 Y HN 0.504 nan 8.280 nan 0.000 0.478 197 T N 2.791 117.402 114.554 0.094 0.000 2.893 197 T HA 0.486 4.845 4.350 0.015 0.000 0.291 197 T C -1.247 173.364 174.700 -0.148 0.000 1.028 197 T CA -0.697 61.397 62.100 -0.010 0.000 0.995 197 T CB 1.085 69.912 68.868 -0.069 0.000 1.051 197 T HN 0.756 nan 8.240 nan 0.000 0.470 198 c N 3.599 121.959 118.600 -0.399 0.000 2.381 198 c HA 0.793 5.372 4.570 0.015 0.000 0.328 198 c C -0.626 173.198 174.090 -0.444 0.000 1.190 198 c CA -0.760 55.088 56.329 -0.801 0.000 1.369 198 c CB -0.098 41.566 42.510 -1.410 0.000 2.029 198 c HN 1.006 nan 8.230 nan 0.000 0.448 199 E N 4.126 124.113 120.200 -0.355 0.000 2.187 199 E HA 0.703 5.062 4.350 0.015 0.000 0.268 199 E C -0.513 175.962 176.600 -0.210 0.000 0.896 199 E CA -0.613 55.652 56.400 -0.225 0.000 0.766 199 E CB 1.956 31.566 29.700 -0.150 0.000 1.142 199 E HN 0.943 nan 8.360 nan 0.000 0.408 200 A N 2.701 125.412 122.820 -0.181 0.000 2.312 200 A HA 0.545 4.873 4.320 0.015 0.000 0.326 200 A C -0.349 177.174 177.584 -0.102 0.000 1.172 200 A CA -0.632 51.306 52.037 -0.165 0.000 0.821 200 A CB 1.316 20.189 19.000 -0.211 0.000 1.166 200 A HN 0.574 nan 8.150 nan 0.000 0.493 201 T N 2.875 117.386 114.554 -0.072 0.000 2.809 201 T HA 0.449 4.808 4.350 0.015 0.000 0.296 201 T C -0.689 174.021 174.700 0.017 0.000 1.015 201 T CA -0.026 62.057 62.100 -0.028 0.000 0.954 201 T CB -0.096 68.757 68.868 -0.025 0.000 0.950 201 T HN 0.682 nan 8.240 nan 0.000 0.450 202 H N 2.231 121.242 119.070 -0.098 0.000 2.821 202 H HA 0.275 4.840 4.556 0.014 0.000 0.373 202 H C 0.922 176.224 175.328 -0.044 0.000 1.165 202 H CA -0.797 55.195 56.048 -0.092 0.000 1.154 202 H CB 1.891 31.569 29.762 -0.139 0.000 1.765 202 H HN 0.602 nan 8.280 nan 0.000 0.549 203 K N 0.562 120.691 120.400 -0.452 0.000 2.280 203 K HA -0.095 4.234 4.320 0.015 0.000 0.202 203 K C 1.038 177.574 176.600 -0.107 0.000 1.047 203 K CA 1.945 58.081 56.287 -0.251 0.000 0.942 203 K CB -0.187 32.146 32.500 -0.278 0.000 0.739 203 K HN 0.458 nan 8.250 nan 0.000 0.457 204 T N -1.873 112.673 114.554 -0.014 0.000 3.308 204 T HA 0.050 4.409 4.350 0.015 0.000 0.255 204 T C 0.352 175.099 174.700 0.079 0.000 1.162 204 T CA -0.116 62.049 62.100 0.108 0.000 1.031 204 T CB -0.007 69.014 68.868 0.255 0.000 0.973 204 T HN 0.157 nan 8.240 nan 0.000 0.544 205 S N -0.380 115.347 115.700 0.044 0.000 2.543 205 S HA 0.433 4.912 4.470 0.015 0.000 0.271 205 S C 0.882 175.485 174.600 0.004 0.000 1.148 205 S CA -0.470 57.746 58.200 0.026 0.000 0.914 205 S CB 1.564 64.782 63.200 0.030 0.000 1.096 205 S HN 0.314 nan 8.310 nan 0.000 0.471 206 T N 1.366 115.920 114.554 0.000 0.000 2.896 206 T HA 0.104 4.463 4.350 0.015 0.000 0.263 206 T C 0.949 175.642 174.700 -0.010 0.000 1.050 206 T CA 0.769 62.865 62.100 -0.007 0.000 1.140 206 T CB -0.320 68.545 68.868 -0.005 0.000 0.877 206 T HN 0.738 nan 8.240 nan 0.000 0.457 207 S N 1.593 117.288 115.700 -0.010 0.000 2.549 207 S HA 0.635 5.114 4.470 0.015 0.000 0.297 207 S C -3.097 171.491 174.600 -0.020 0.000 1.115 207 S CA -1.895 56.295 58.200 -0.016 0.000 1.059 207 S CB 1.363 64.554 63.200 -0.015 0.000 1.046 207 S HN -0.051 nan 8.310 nan 0.000 0.506 208 P HA 0.218 nan 4.420 nan 0.000 0.267 208 P C -0.892 176.379 177.300 -0.049 0.000 1.201 208 P CA -0.145 62.929 63.100 -0.044 0.000 0.775 208 P CB 0.212 31.880 31.700 -0.054 0.000 0.854 209 I N 1.572 122.103 120.570 -0.065 0.000 2.304 209 I HA 0.169 4.348 4.170 0.015 0.000 0.291 209 I C -0.215 175.846 176.117 -0.094 0.000 1.018 209 I CA -0.448 60.810 61.300 -0.070 0.000 1.260 209 I CB 1.002 38.954 38.000 -0.080 0.000 1.390 209 I HN -0.026 nan 8.210 nan 0.000 0.475 210 V N 6.244 126.110 119.914 -0.080 0.000 2.547 210 V HA 0.584 4.713 4.120 0.015 0.000 0.299 210 V C -0.176 175.867 176.094 -0.084 0.000 1.040 210 V CA -0.721 61.523 62.300 -0.093 0.000 0.913 210 V CB 1.854 33.634 31.823 -0.072 0.000 0.992 210 V HN 0.531 nan 8.190 nan 0.000 0.449 211 K N 2.717 123.057 120.400 -0.100 0.000 2.553 211 K HA 0.711 5.040 4.320 0.015 0.000 0.250 211 K C -0.790 175.784 176.600 -0.042 0.000 0.953 211 K CA -0.117 56.127 56.287 -0.071 0.000 0.800 211 K CB 2.042 34.487 32.500 -0.092 0.000 1.243 211 K HN 0.998 nan 8.250 nan 0.000 0.435 212 S N 2.059 117.769 115.700 0.017 0.000 2.671 212 S HA 0.886 5.365 4.470 0.015 0.000 0.277 212 S C -1.147 173.559 174.600 0.178 0.000 1.165 212 S CA -0.877 57.361 58.200 0.064 0.000 0.822 212 S CB 1.053 64.242 63.200 -0.018 0.000 1.150 212 S HN 0.662 nan 8.310 nan 0.000 0.479 213 F N -0.925 119.083 119.950 0.098 0.000 2.668 213 F HA 0.733 5.268 4.527 0.015 0.000 0.309 213 F C -1.770 174.120 175.800 0.151 0.000 1.117 213 F CA -0.967 57.091 58.000 0.097 0.000 0.951 213 F CB 1.162 40.215 39.000 0.087 0.000 1.323 213 F HN 0.588 nan 8.300 nan 0.000 0.451 214 N N 2.490 121.352 118.700 0.270 0.000 2.342 214 N HA 0.369 5.118 4.740 0.015 0.000 0.293 214 N C -0.616 175.095 175.510 0.334 0.000 1.026 214 N CA -0.757 52.380 53.050 0.144 0.000 0.857 214 N CB 2.600 41.137 38.487 0.083 0.000 1.256 214 N HN 0.613 nan 8.380 nan 0.000 0.484 215 R N 0.000 120.668 120.500 0.280 0.000 2.786 215 R HA 0.000 4.349 4.340 0.015 0.000 0.208 215 R CA 0.000 56.267 56.100 0.279 0.000 0.921 215 R CB 0.000 30.363 30.300 0.105 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535