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 2vl5_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LTVSLGQRAT IScRASKSVD SYGNSFMEWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPARFSGSG SRTDFTLTIN PVEADDVATY YcQQSNEDPY DATA SEQUENCE TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNRN 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 0.000 176.293 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 2 I N 1.108 121.670 120.570 -0.012 0.000 2.396 2 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 2 I C 0.059 176.185 176.117 0.015 0.000 1.056 2 I CA -0.564 60.738 61.300 0.002 0.000 1.365 2 I CB 0.796 38.795 38.000 -0.001 0.000 1.407 2 I HN 0.008 nan 8.210 nan 0.000 0.509 3 V N 7.879 127.809 119.914 0.026 0.000 2.465 3 V HA 0.342 4.462 4.120 -0.001 0.000 0.279 3 V C 0.189 176.312 176.094 0.048 0.000 1.045 3 V CA -0.536 61.787 62.300 0.040 0.000 0.938 3 V CB 1.385 33.232 31.823 0.040 0.000 0.986 3 V HN 0.454 nan 8.190 nan 0.000 0.467 4 L N 4.318 125.576 121.223 0.058 0.000 2.313 4 L HA 0.576 4.915 4.340 -0.001 0.000 0.283 4 L C -0.097 176.826 176.870 0.089 0.000 1.013 4 L CA -0.256 54.622 54.840 0.064 0.000 0.816 4 L CB 1.855 43.935 42.059 0.037 0.000 1.236 4 L HN 0.563 nan 8.230 nan 0.000 0.419 5 T N 2.385 116.997 114.554 0.097 0.000 2.779 5 T HA 0.409 4.758 4.350 -0.001 0.000 0.280 5 T C -0.325 174.454 174.700 0.131 0.000 0.987 5 T CA -0.595 61.568 62.100 0.105 0.000 0.966 5 T CB 1.696 70.618 68.868 0.089 0.000 0.933 5 T HN 0.483 nan 8.240 nan 0.000 0.442 6 Q N 1.399 121.285 119.800 0.143 0.000 2.226 6 Q HA 0.728 5.067 4.340 -0.001 0.000 0.256 6 Q C -0.532 175.552 176.000 0.139 0.000 0.962 6 Q CA -0.819 55.091 55.803 0.179 0.000 0.887 6 Q CB 1.986 30.849 28.738 0.209 0.000 1.282 6 Q HN 0.596 nan 8.270 nan 0.000 0.449 7 S N 1.627 117.412 115.700 0.141 0.000 2.603 7 S HA 0.547 5.016 4.470 -0.001 0.000 0.274 7 S C -2.714 171.939 174.600 0.088 0.000 1.168 7 S CA -1.221 57.038 58.200 0.098 0.000 0.963 7 S CB 1.347 64.597 63.200 0.083 0.000 1.078 7 S HN 0.382 nan 8.310 nan 0.000 0.477 8 P HA 0.415 nan 4.420 nan 0.000 0.282 8 P C 0.433 177.771 177.300 0.064 0.000 1.287 8 P CA -0.444 62.690 63.100 0.056 0.000 0.792 8 P CB 0.818 32.542 31.700 0.040 0.000 1.163 9 A N -0.364 122.488 122.820 0.054 0.000 2.014 9 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 9 A C 1.170 178.782 177.584 0.047 0.000 1.163 9 A CA 1.354 53.422 52.037 0.052 0.000 0.652 9 A CB -0.611 18.415 19.000 0.043 0.000 0.808 9 A HN 0.604 nan 8.150 nan 0.000 0.449 10 S N -1.470 114.257 115.700 0.046 0.000 2.537 10 S HA 0.624 5.093 4.470 -0.001 0.000 0.271 10 S C -1.083 173.545 174.600 0.047 0.000 1.148 10 S CA -0.324 57.905 58.200 0.048 0.000 0.868 10 S CB 1.006 64.230 63.200 0.039 0.000 1.115 10 S HN 1.069 nan 8.310 nan 0.000 0.461 11 L N 0.882 122.138 121.223 0.054 0.000 2.479 11 L HA 0.933 5.273 4.340 -0.001 0.000 0.255 11 L C -1.274 175.632 176.870 0.060 0.000 1.026 11 L CA -0.711 54.156 54.840 0.045 0.000 0.842 11 L CB 2.011 44.085 42.059 0.025 0.000 1.444 11 L HN 0.520 nan 8.230 nan 0.000 0.409 12 T N 1.240 115.828 114.554 0.058 0.000 2.841 12 T HA 0.735 5.084 4.350 -0.001 0.000 0.285 12 T C -0.817 173.914 174.700 0.052 0.000 0.991 12 T CA -0.471 61.676 62.100 0.078 0.000 0.966 12 T CB 1.841 70.771 68.868 0.103 0.000 0.962 12 T HN 0.497 nan 8.240 nan 0.000 0.438 13 V N 2.317 122.256 119.914 0.042 0.000 2.760 13 V HA 0.456 4.576 4.120 -0.001 0.000 0.309 13 V C 0.140 176.235 176.094 0.002 0.000 1.077 13 V CA -0.986 61.320 62.300 0.010 0.000 0.910 13 V CB 2.442 34.254 31.823 -0.018 0.000 1.008 13 V HN 0.980 nan 8.190 nan 0.000 0.424 14 S N 3.718 119.412 115.700 -0.010 0.000 2.579 14 S HA 0.375 4.844 4.470 -0.001 0.000 0.275 14 S C -0.140 174.436 174.600 -0.040 0.000 1.345 14 S CA -0.474 57.709 58.200 -0.028 0.000 1.031 14 S CB 0.407 63.592 63.200 -0.026 0.000 0.892 14 S HN 0.439 nan 8.310 nan 0.000 0.529 15 L N 2.447 123.640 121.223 -0.049 0.000 2.499 15 L HA 0.326 4.666 4.340 -0.001 0.000 0.273 15 L C 1.527 178.367 176.870 -0.050 0.000 1.195 15 L CA 1.551 56.361 54.840 -0.051 0.000 0.882 15 L CB -0.533 41.495 42.059 -0.052 0.000 1.133 15 L HN 1.039 nan 8.230 nan 0.000 0.483 16 G N 1.694 110.460 108.800 -0.057 0.000 2.176 16 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.232 16 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.232 16 G C 0.378 175.240 174.900 -0.063 0.000 0.986 16 G CA -0.275 44.790 45.100 -0.058 0.000 0.643 16 G HN 0.502 nan 8.290 nan 0.000 0.522 17 Q N -0.259 119.502 119.800 -0.065 0.000 2.195 17 Q HA 0.532 4.871 4.340 -0.001 0.000 0.250 17 Q C 0.370 176.317 176.000 -0.088 0.000 0.988 17 Q CA -0.830 54.934 55.803 -0.065 0.000 0.911 17 Q CB 1.188 29.897 28.738 -0.050 0.000 1.258 17 Q HN 0.447 nan 8.270 nan 0.000 0.475 18 R N 0.049 120.498 120.500 -0.085 0.000 2.390 18 R HA 0.484 4.824 4.340 -0.001 0.000 0.291 18 R C -1.089 175.146 176.300 -0.107 0.000 1.070 18 R CA -0.013 56.023 56.100 -0.106 0.000 1.014 18 R CB 0.513 30.758 30.300 -0.093 0.000 1.007 18 R HN 0.626 nan 8.270 nan 0.000 0.466 19 A N 3.559 126.292 122.820 -0.146 0.000 2.287 19 A HA 0.397 4.716 4.320 -0.001 0.000 0.317 19 A C -0.875 176.602 177.584 -0.177 0.000 1.220 19 A CA -0.568 51.379 52.037 -0.151 0.000 0.835 19 A CB 1.469 20.358 19.000 -0.184 0.000 1.180 19 A HN 0.718 nan 8.150 nan 0.000 0.500 20 T N 3.518 117.991 114.554 -0.135 0.000 2.770 20 T HA 0.557 4.906 4.350 -0.001 0.000 0.283 20 T C -0.317 174.310 174.700 -0.121 0.000 0.988 20 T CA 0.042 62.059 62.100 -0.139 0.000 0.957 20 T CB 0.431 69.244 68.868 -0.092 0.000 0.930 20 T HN 0.466 nan 8.240 nan 0.000 0.443 21 I N 2.593 123.057 120.570 -0.177 0.000 2.389 21 I HA 0.339 4.509 4.170 -0.001 0.000 0.288 21 I C 0.259 176.372 176.117 -0.006 0.000 0.999 21 I CA -0.645 60.588 61.300 -0.111 0.000 1.129 21 I CB 1.789 39.660 38.000 -0.214 0.000 1.288 21 I HN 0.520 nan 8.210 nan 0.000 0.444 22 S N 4.356 120.143 115.700 0.144 0.000 2.616 22 S HA 0.471 4.940 4.470 -0.001 0.000 0.277 22 S C -0.718 174.143 174.600 0.434 0.000 1.234 22 S CA -0.528 57.831 58.200 0.265 0.000 1.028 22 S CB 1.805 65.104 63.200 0.165 0.000 0.988 22 S HN 0.733 nan 8.310 nan 0.000 0.522 23 c N 3.061 121.941 118.600 0.467 0.000 2.516 23 c HA 0.657 5.227 4.570 -0.001 0.000 0.338 23 c C -0.554 173.715 174.090 0.298 0.000 1.132 23 c CA -0.632 55.898 56.329 0.334 0.000 1.310 23 c CB 0.495 43.097 42.510 0.154 0.000 1.898 23 c HN 1.027 nan 8.230 nan 0.000 0.452 24 R N 4.079 124.702 120.500 0.205 0.000 2.494 24 R HA 0.775 5.115 4.340 -0.001 0.000 0.305 24 R C -0.477 175.914 176.300 0.151 0.000 0.959 24 R CA -0.146 56.064 56.100 0.183 0.000 0.864 24 R CB 1.603 31.976 30.300 0.121 0.000 1.159 24 R HN 0.900 nan 8.270 nan 0.000 0.446 25 A N 1.967 124.890 122.820 0.172 0.000 2.312 25 A HA 0.267 4.587 4.320 -0.001 0.000 0.326 25 A C 0.882 178.519 177.584 0.090 0.000 1.172 25 A CA -0.451 51.658 52.037 0.120 0.000 0.821 25 A CB 1.283 20.364 19.000 0.136 0.000 1.166 25 A HN 0.958 nan 8.150 nan 0.000 0.493 26 S N 1.096 116.832 115.700 0.061 0.000 2.474 26 S HA -0.033 4.436 4.470 -0.001 0.000 0.235 26 S C 0.630 175.253 174.600 0.038 0.000 0.997 26 S CA 1.217 59.444 58.200 0.045 0.000 0.949 26 S CB -0.590 62.630 63.200 0.033 0.000 0.766 26 S HN 0.910 nan 8.310 nan 0.000 0.517 27 K N -0.225 120.201 120.400 0.043 0.000 2.548 27 K HA 0.528 4.847 4.320 -0.001 0.000 0.282 27 K C -0.881 175.752 176.600 0.055 0.000 1.006 27 K CA -0.748 55.561 56.287 0.036 0.000 0.892 27 K CB 1.102 33.610 32.500 0.014 0.000 1.499 27 K HN -0.105 nan 8.250 nan 0.000 0.433 28 S N 0.115 115.843 115.700 0.047 0.000 2.552 28 S HA 0.047 4.517 4.470 -0.001 0.000 0.289 28 S C 0.303 174.942 174.600 0.065 0.000 1.304 28 S CA -0.470 57.774 58.200 0.073 0.000 1.063 28 S CB 0.507 63.736 63.200 0.048 0.000 0.848 28 S HN 0.437 nan 8.310 nan 0.000 0.499 29 V N 3.861 123.852 119.914 0.128 0.000 3.319 29 V HA 0.232 4.351 4.120 -0.001 0.000 0.317 29 V C -0.470 175.712 176.094 0.146 0.000 1.411 29 V CA -0.110 62.250 62.300 0.101 0.000 1.112 29 V CB -0.037 31.837 31.823 0.085 0.000 1.031 29 V HN 0.773 nan 8.190 nan 0.000 0.448 30 D N 0.640 121.123 120.400 0.137 0.000 2.255 30 D HA 0.485 5.124 4.640 -0.001 0.000 0.249 30 D C -0.171 176.137 176.300 0.012 0.000 1.078 30 D CA 0.462 54.559 54.000 0.161 0.000 0.896 30 D CB 1.783 42.669 40.800 0.143 0.000 1.194 30 D HN 0.160 nan 8.370 nan 0.000 0.429 31 S N 1.341 117.086 115.700 0.075 0.000 2.668 31 S HA 0.299 4.768 4.470 -0.001 0.000 0.277 31 S C -1.218 173.489 174.600 0.179 0.000 1.170 31 S CA -0.507 57.648 58.200 -0.077 0.000 0.994 31 S CB 0.029 63.023 63.200 -0.344 0.000 1.051 31 S HN 0.457 nan 8.310 nan 0.000 0.484 32 Y N 1.974 122.327 120.300 0.087 0.000 3.477 32 Y HA -0.248 4.301 4.550 -0.001 0.000 0.216 32 Y C 1.434 177.399 175.900 0.108 0.000 1.296 32 Y CA 1.466 59.622 58.100 0.094 0.000 1.535 32 Y CB -1.684 36.841 38.460 0.108 0.000 1.482 32 Y HN 1.480 nan 8.280 nan 0.000 0.597 33 G N -0.807 108.118 108.800 0.208 0.000 2.184 33 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.264 33 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.264 33 G C 0.099 175.104 174.900 0.176 0.000 0.975 33 G CA 0.391 45.589 45.100 0.163 0.000 0.642 33 G HN 0.618 nan 8.290 nan 0.000 0.536 34 N N -0.493 118.354 118.700 0.246 0.000 2.335 34 N HA 0.647 5.386 4.740 -0.001 0.000 0.304 34 N C -0.722 174.984 175.510 0.327 0.000 1.135 34 N CA -0.323 52.864 53.050 0.228 0.000 0.817 34 N CB 1.636 40.219 38.487 0.161 0.000 1.294 34 N HN 0.061 nan 8.380 nan 0.000 0.497 35 S N 1.107 116.953 115.700 0.244 0.000 2.442 35 S HA 0.376 4.846 4.470 -0.001 0.000 0.297 35 S C -0.820 173.879 174.600 0.165 0.000 1.131 35 S CA -0.484 57.903 58.200 0.313 0.000 1.092 35 S CB 0.023 63.470 63.200 0.411 0.000 0.998 35 S HN 0.353 nan 8.310 nan 0.000 0.478 36 F N 3.405 123.336 119.950 -0.031 0.000 2.660 36 F HA 0.424 4.950 4.527 -0.001 0.000 0.342 36 F C 0.075 175.738 175.800 -0.228 0.000 1.195 36 F CA -0.419 57.527 58.000 -0.089 0.000 1.300 36 F CB -0.163 38.812 39.000 -0.041 0.000 1.616 36 F HN 0.345 nan 8.300 nan 0.000 0.592 37 M N 1.355 120.804 119.600 -0.253 0.000 2.263 37 M HA 0.475 4.954 4.480 -0.001 0.000 0.295 37 M C -1.118 174.954 176.300 -0.380 0.000 1.028 37 M CA -0.411 54.606 55.300 -0.473 0.000 0.921 37 M CB 1.352 33.345 32.600 -1.011 0.000 1.601 37 M HN 0.029 nan 8.290 nan 0.000 0.440 38 E N 2.722 122.684 120.200 -0.396 0.000 2.221 38 E HA 0.657 5.006 4.350 -0.001 0.000 0.268 38 E C -1.845 174.479 176.600 -0.460 0.000 0.933 38 E CA 0.148 56.335 56.400 -0.356 0.000 0.809 38 E CB 1.329 30.803 29.700 -0.378 0.000 1.190 38 E HN 0.668 nan 8.360 nan 0.000 0.406 39 W N 1.433 122.591 121.300 -0.236 0.000 2.702 39 W HA 0.502 5.162 4.660 -0.001 0.000 0.331 39 W C -0.947 175.469 176.519 -0.171 0.000 1.049 39 W CA -0.475 56.830 57.345 -0.067 0.000 1.230 39 W CB 1.100 30.576 29.460 0.026 0.000 1.408 39 W HN 0.440 nan 8.180 nan 0.000 0.492 40 Y N 1.257 121.833 120.300 0.460 0.000 2.499 40 Y HA 0.332 4.882 4.550 -0.001 0.000 0.347 40 Y C -0.054 176.035 175.900 0.315 0.000 0.987 40 Y CA -1.284 57.006 58.100 0.317 0.000 1.044 40 Y CB 2.276 40.913 38.460 0.295 0.000 1.245 40 Y HN 0.289 nan 8.280 nan 0.000 0.461 41 Q N 3.102 123.069 119.800 0.279 0.000 2.293 41 Q HA 0.372 4.711 4.340 -0.001 0.000 0.261 41 Q C -1.490 174.495 176.000 -0.024 0.000 0.960 41 Q CA -0.776 54.975 55.803 -0.088 0.000 0.882 41 Q CB 1.748 30.398 28.738 -0.145 0.000 1.275 41 Q HN 0.770 nan 8.270 nan 0.000 0.445 42 Q N 3.693 123.445 119.800 -0.080 0.000 2.310 42 Q HA 0.371 4.711 4.340 -0.001 0.000 0.270 42 Q C -1.457 174.517 176.000 -0.043 0.000 1.025 42 Q CA -0.550 55.261 55.803 0.012 0.000 0.772 42 Q CB 1.654 30.482 28.738 0.150 0.000 1.253 42 Q HN 0.572 nan 8.270 nan 0.000 0.450 43 K N 3.683 124.066 120.400 -0.030 0.000 2.118 43 K HA 0.495 4.815 4.320 -0.001 0.000 0.254 43 K C -2.514 174.083 176.600 -0.004 0.000 0.961 43 K CA -1.995 54.278 56.287 -0.023 0.000 0.876 43 K CB 1.326 33.815 32.500 -0.018 0.000 1.077 43 K HN 0.419 nan 8.250 nan 0.000 0.440 44 P HA -0.053 nan 4.420 nan 0.000 0.264 44 P C 0.426 177.728 177.300 0.003 0.000 1.193 44 P CA 0.855 63.962 63.100 0.010 0.000 0.763 44 P CB 0.396 32.107 31.700 0.019 0.000 0.810 45 G N 1.502 110.303 108.800 0.001 0.000 2.168 45 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.263 45 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.263 45 G C 0.058 174.950 174.900 -0.013 0.000 0.977 45 G CA -0.114 44.983 45.100 -0.006 0.000 0.659 45 G HN 0.588 nan 8.290 nan 0.000 0.533 46 Q N 0.140 119.931 119.800 -0.015 0.000 2.348 46 Q HA 0.521 4.861 4.340 -0.001 0.000 0.271 46 Q C -2.345 173.636 176.000 -0.032 0.000 1.067 46 Q CA -2.009 53.783 55.803 -0.018 0.000 0.839 46 Q CB 2.676 31.407 28.738 -0.011 0.000 1.354 46 Q HN 0.212 nan 8.270 nan 0.000 0.447 47 P HA 0.219 nan 4.420 nan 0.000 0.274 47 P C -2.607 174.661 177.300 -0.053 0.000 1.246 47 P CA -1.482 61.580 63.100 -0.063 0.000 0.795 47 P CB -0.438 31.231 31.700 -0.052 0.000 1.006 48 P HA 0.133 nan 4.420 nan 0.000 0.269 48 P C -0.330 177.016 177.300 0.078 0.000 1.209 48 P CA 0.286 63.351 63.100 -0.059 0.000 0.776 48 P CB 0.323 31.816 31.700 -0.344 0.000 0.876 49 K N 3.425 123.944 120.400 0.197 0.000 2.376 49 K HA 0.357 4.677 4.320 -0.001 0.000 0.257 49 K C -0.907 175.860 176.600 0.278 0.000 0.939 49 K CA -0.976 55.429 56.287 0.196 0.000 0.809 49 K CB 0.841 33.386 32.500 0.075 0.000 1.121 49 K HN 0.254 nan 8.250 nan 0.000 0.425 50 L N 5.442 126.801 121.223 0.228 0.000 2.453 50 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 50 L C 0.084 176.936 176.870 -0.031 0.000 1.182 50 L CA 0.602 55.440 54.840 -0.003 0.000 0.858 50 L CB 0.469 42.506 42.059 -0.036 0.000 1.120 50 L HN 0.901 nan 8.230 nan 0.000 0.474 51 L N 4.940 126.123 121.223 -0.067 0.000 2.515 51 L HA 0.332 4.672 4.340 -0.001 0.000 0.202 51 L C -0.061 176.798 176.870 -0.018 0.000 1.056 51 L CA -0.014 54.779 54.840 -0.078 0.000 0.847 51 L CB 0.188 42.190 42.059 -0.096 0.000 1.131 51 L HN 0.431 nan 8.230 nan 0.000 0.484 52 I N -0.387 120.195 120.570 0.021 0.000 2.686 52 I HA 0.287 4.457 4.170 -0.001 0.000 0.295 52 I C -1.226 174.898 176.117 0.012 0.000 1.114 52 I CA -0.611 60.700 61.300 0.018 0.000 1.038 52 I CB 2.050 40.138 38.000 0.147 0.000 1.238 52 I HN 0.017 nan 8.210 nan 0.000 0.420 53 Y N 3.280 123.545 120.300 -0.060 0.000 2.570 53 Y HA 0.686 5.236 4.550 -0.001 0.000 0.345 53 Y C 0.450 176.282 175.900 -0.112 0.000 1.014 53 Y CA -1.287 56.737 58.100 -0.126 0.000 1.063 53 Y CB 1.093 39.464 38.460 -0.149 0.000 1.272 53 Y HN 0.507 nan 8.280 nan 0.000 0.477 54 R N 1.657 122.155 120.500 -0.002 0.000 3.322 54 R HA -0.272 4.067 4.340 -0.001 0.000 0.253 54 R C 0.964 177.232 176.300 -0.053 0.000 0.987 54 R CA 0.895 56.939 56.100 -0.094 0.000 0.666 54 R CB -2.114 28.150 30.300 -0.059 0.000 1.072 54 R HN 1.822 nan 8.270 nan 0.000 0.447 55 A N -2.088 120.719 122.820 -0.022 0.000 3.925 55 A HA -0.391 3.928 4.320 -0.001 0.000 0.247 55 A C 1.338 179.020 177.584 0.163 0.000 0.630 55 A CA 2.734 54.854 52.037 0.139 0.000 1.174 55 A CB -1.782 17.412 19.000 0.323 0.000 1.222 55 A HN 1.396 nan 8.150 nan 0.000 0.676 56 S N -1.847 113.864 115.700 0.018 0.000 2.800 56 S HA 0.243 4.713 4.470 -0.001 0.000 0.266 56 S C -0.212 174.298 174.600 -0.149 0.000 1.029 56 S CA 0.239 58.427 58.200 -0.019 0.000 1.302 56 S CB -0.257 62.949 63.200 0.010 0.000 1.212 56 S HN 0.616 nan 8.310 nan 0.000 0.683 57 N N 2.414 120.903 118.700 -0.352 0.000 2.419 57 N HA 0.312 5.052 4.740 -0.001 0.000 0.264 57 N C -1.071 174.149 175.510 -0.483 0.000 1.031 57 N CA -0.443 52.266 53.050 -0.569 0.000 0.951 57 N CB 1.620 39.411 38.487 -1.159 0.000 1.101 57 N HN 0.224 nan 8.380 nan 0.000 0.488 58 L N 2.509 123.593 121.223 -0.232 0.000 2.562 58 L HA -0.037 4.302 4.340 -0.001 0.000 0.271 58 L C 0.687 177.535 176.870 -0.038 0.000 1.167 58 L CA 0.183 54.964 54.840 -0.098 0.000 0.917 58 L CB -0.151 41.890 42.059 -0.029 0.000 1.187 58 L HN 0.483 nan 8.230 nan 0.000 0.482 59 E N 3.460 123.679 120.200 0.031 0.000 2.344 59 E HA 0.204 4.553 4.350 -0.001 0.000 0.270 59 E C -0.155 176.491 176.600 0.076 0.000 1.021 59 E CA -0.134 56.347 56.400 0.136 0.000 0.887 59 E CB 0.599 30.383 29.700 0.140 0.000 0.997 59 E HN 0.679 nan 8.360 nan 0.000 0.429 60 S N 3.179 118.932 115.700 0.089 0.000 2.554 60 S HA 0.260 4.729 4.470 -0.001 0.000 0.290 60 S C 1.374 175.995 174.600 0.035 0.000 1.309 60 S CA -0.112 58.120 58.200 0.053 0.000 1.047 60 S CB 0.529 63.758 63.200 0.048 0.000 0.828 60 S HN 1.366 nan 8.310 nan 0.000 0.509 61 G N 0.929 109.747 108.800 0.029 0.000 2.212 61 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.266 61 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.266 61 G C 0.068 174.982 174.900 0.024 0.000 0.978 61 G CA 0.317 45.431 45.100 0.024 0.000 0.632 61 G HN 0.698 nan 8.290 nan 0.000 0.537 62 I N 1.899 122.482 120.570 0.022 0.000 2.396 62 I HA 0.365 4.534 4.170 -0.001 0.000 0.292 62 I C -1.768 174.398 176.117 0.082 0.000 0.999 62 I CA -3.216 58.089 61.300 0.008 0.000 1.310 62 I CB 0.655 38.626 38.000 -0.049 0.000 1.404 62 I HN -0.150 nan 8.210 nan 0.000 0.496 63 P HA 0.098 nan 4.420 nan 0.000 0.266 63 P C 0.523 177.969 177.300 0.243 0.000 1.195 63 P CA -0.144 63.092 63.100 0.227 0.000 0.768 63 P CB 0.679 32.577 31.700 0.330 0.000 0.838 64 A N 4.176 127.067 122.820 0.119 0.000 2.125 64 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 64 A C 1.855 179.458 177.584 0.031 0.000 1.156 64 A CA 1.127 53.206 52.037 0.070 0.000 0.671 64 A CB -0.826 18.191 19.000 0.029 0.000 0.794 64 A HN 0.678 nan 8.150 nan 0.000 0.459 65 R N -1.495 118.998 120.500 -0.011 0.000 2.316 65 R HA 0.066 4.406 4.340 -0.001 0.000 0.202 65 R C -0.664 175.429 176.300 -0.345 0.000 1.029 65 R CA 0.151 56.139 56.100 -0.187 0.000 1.018 65 R CB -0.443 29.701 30.300 -0.260 0.000 0.888 65 R HN 0.348 nan 8.270 nan 0.000 0.471 66 F N 1.982 121.893 119.950 -0.065 0.000 2.404 66 F HA 0.305 4.832 4.527 -0.001 0.000 0.345 66 F C 0.369 176.109 175.800 -0.099 0.000 1.110 66 F CA -0.419 57.523 58.000 -0.096 0.000 1.130 66 F CB 1.670 40.636 39.000 -0.058 0.000 1.129 66 F HN 0.043 nan 8.300 nan 0.000 0.500 67 S N 1.000 116.702 115.700 0.005 0.000 2.541 67 S HA 0.873 5.342 4.470 -0.001 0.000 0.271 67 S C -0.668 173.885 174.600 -0.079 0.000 1.133 67 S CA -0.968 57.215 58.200 -0.028 0.000 0.876 67 S CB 1.591 64.762 63.200 -0.048 0.000 1.105 67 S HN 0.912 nan 8.310 nan 0.000 0.470 68 G N 0.354 109.136 108.800 -0.031 0.000 2.453 68 G HA2 0.781 4.741 3.960 -0.001 0.000 0.323 68 G HA3 0.781 4.741 3.960 -0.001 0.000 0.323 68 G C -0.584 174.364 174.900 0.079 0.000 1.198 68 G CA -0.434 44.676 45.100 0.017 0.000 0.959 68 G HN 1.601 nan 8.290 nan 0.000 0.482 69 S N -0.787 115.004 115.700 0.151 0.000 2.643 69 S HA 0.944 5.413 4.470 -0.001 0.000 0.270 69 S C -0.085 174.640 174.600 0.209 0.000 1.166 69 S CA 0.308 58.594 58.200 0.142 0.000 0.815 69 S CB 1.542 64.771 63.200 0.048 0.000 1.139 69 S HN 2.679 nan 8.310 nan 0.000 0.472 70 G N 0.051 108.892 108.800 0.068 0.000 2.408 70 G HA2 0.458 4.418 3.960 -0.001 0.000 0.682 70 G HA3 0.458 4.418 3.960 -0.001 0.000 0.682 70 G C -0.531 174.199 174.900 -0.282 0.000 1.303 70 G CA 0.219 45.200 45.100 -0.200 0.000 0.966 70 G HN 2.410 nan 8.290 nan 0.000 0.560 71 S N -1.312 113.988 115.700 -0.667 0.000 2.588 71 S HA 0.855 5.324 4.470 -0.001 0.000 0.269 71 S C 0.716 175.114 174.600 -0.336 0.000 1.157 71 S CA 0.538 58.567 58.200 -0.286 0.000 0.824 71 S CB 2.074 65.242 63.200 -0.052 0.000 1.126 71 S HN 2.035 nan 8.310 nan 0.000 0.464 72 R N -0.272 120.288 120.500 0.100 0.000 3.596 72 R HA -0.263 4.077 4.340 -0.001 0.000 0.259 72 R C 1.397 177.831 176.300 0.224 0.000 0.674 72 R CA 2.602 58.780 56.100 0.129 0.000 1.213 72 R CB -2.385 27.927 30.300 0.020 0.000 0.823 72 R HN 1.148 nan 8.270 nan 0.000 0.604 73 T N -2.133 112.451 114.554 0.049 0.000 3.003 73 T HA 0.242 4.591 4.350 -0.001 0.000 0.261 73 T C -0.243 174.490 174.700 0.055 0.000 1.003 73 T CA -0.157 62.027 62.100 0.141 0.000 0.917 73 T CB 0.511 69.425 68.868 0.077 0.000 1.084 73 T HN 0.269 nan 8.240 nan 0.000 0.522 74 D N 0.914 121.114 120.400 -0.333 0.000 2.481 74 D HA 0.517 5.156 4.640 -0.001 0.000 0.246 74 D C -1.455 174.464 176.300 -0.635 0.000 1.109 74 D CA -0.266 53.571 54.000 -0.270 0.000 0.845 74 D CB 1.650 42.355 40.800 -0.158 0.000 1.160 74 D HN 0.221 nan 8.370 nan 0.000 0.534 75 F N 0.167 120.212 119.950 0.159 0.000 2.588 75 F HA 0.437 4.964 4.527 -0.001 0.000 0.314 75 F C 0.312 176.318 175.800 0.343 0.000 1.069 75 F CA -0.563 57.591 58.000 0.257 0.000 0.931 75 F CB 2.526 41.694 39.000 0.279 0.000 1.260 75 F HN -0.081 nan 8.300 nan 0.000 0.465 76 T N 2.920 117.743 114.554 0.449 0.000 2.921 76 T HA 0.488 4.837 4.350 -0.001 0.000 0.297 76 T C -1.651 172.953 174.700 -0.160 0.000 1.013 76 T CA -0.460 61.732 62.100 0.153 0.000 0.990 76 T CB 1.793 70.681 68.868 0.033 0.000 1.023 76 T HN 0.439 nan 8.240 nan 0.000 0.447 77 L N 3.506 124.311 121.223 -0.697 0.000 2.272 77 L HA 0.626 4.965 4.340 -0.001 0.000 0.289 77 L C -0.244 176.322 176.870 -0.508 0.000 1.032 77 L CA 0.192 54.466 54.840 -0.944 0.000 0.810 77 L CB 1.080 42.145 42.059 -1.658 0.000 1.205 77 L HN 0.651 nan 8.230 nan 0.000 0.422 78 T N 6.406 120.755 114.554 -0.342 0.000 2.794 78 T HA 0.588 4.938 4.350 -0.001 0.000 0.280 78 T C -0.103 174.413 174.700 -0.307 0.000 0.987 78 T CA -0.102 61.837 62.100 -0.267 0.000 0.993 78 T CB 0.812 69.570 68.868 -0.184 0.000 0.939 78 T HN 0.412 nan 8.240 nan 0.000 0.449 79 I N 3.825 124.181 120.570 -0.355 0.000 2.390 79 I HA 0.426 4.595 4.170 -0.001 0.000 0.283 79 I C 0.076 175.980 176.117 -0.355 0.000 1.016 79 I CA -0.468 60.539 61.300 -0.488 0.000 1.151 79 I CB 0.700 38.357 38.000 -0.571 0.000 1.293 79 I HN 0.560 nan 8.210 nan 0.000 0.458 80 N N 7.310 125.818 118.700 -0.320 0.000 2.503 80 N HA 0.412 5.152 4.740 -0.001 0.000 0.287 80 N C -2.947 172.454 175.510 -0.182 0.000 1.096 80 N CA -1.204 51.718 53.050 -0.213 0.000 0.936 80 N CB 2.769 41.160 38.487 -0.160 0.000 1.570 80 N HN 0.176 nan 8.380 nan 0.000 0.504 81 P HA 0.124 nan 4.420 nan 0.000 0.276 81 P C -0.404 176.796 177.300 -0.167 0.000 1.230 81 P CA -0.355 62.662 63.100 -0.138 0.000 0.776 81 P CB 0.998 32.640 31.700 -0.096 0.000 0.888 82 V N 3.558 123.379 119.914 -0.155 0.000 2.673 82 V HA 0.000 4.120 4.120 -0.001 0.000 0.303 82 V C 0.794 176.834 176.094 -0.089 0.000 1.046 82 V CA 0.652 62.869 62.300 -0.139 0.000 1.126 82 V CB -0.206 31.553 31.823 -0.107 0.000 0.934 82 V HN 0.564 nan 8.190 nan 0.000 0.487 83 E N 2.335 122.495 120.200 -0.066 0.000 2.299 83 E HA 0.585 4.935 4.350 -0.001 0.000 0.265 83 E C 0.817 177.413 176.600 -0.007 0.000 0.911 83 E CA -0.398 55.983 56.400 -0.033 0.000 0.789 83 E CB 1.935 31.623 29.700 -0.019 0.000 1.246 83 E HN 0.602 nan 8.360 nan 0.000 0.427 84 A N 1.146 123.961 122.820 -0.009 0.000 1.978 84 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 84 A C 1.589 179.182 177.584 0.014 0.000 1.170 84 A CA 2.064 54.096 52.037 -0.010 0.000 0.636 84 A CB -0.389 18.595 19.000 -0.026 0.000 0.810 84 A HN 0.639 nan 8.150 nan 0.000 0.448 85 D N -0.464 119.956 120.400 0.034 0.000 2.363 85 D HA -0.048 4.591 4.640 -0.001 0.000 0.226 85 D C 0.742 177.109 176.300 0.111 0.000 1.020 85 D CA 0.667 54.702 54.000 0.058 0.000 0.892 85 D CB -0.105 40.732 40.800 0.061 0.000 0.900 85 D HN 0.374 nan 8.370 nan 0.000 0.531 86 D N -0.169 120.311 120.400 0.133 0.000 2.323 86 D HA -0.041 4.598 4.640 -0.001 0.000 0.209 86 D C 0.692 177.148 176.300 0.260 0.000 0.973 86 D CA 0.192 54.340 54.000 0.246 0.000 0.874 86 D CB -0.016 40.898 40.800 0.190 0.000 0.930 86 D HN 0.205 nan 8.370 nan 0.000 0.521 87 V N -0.356 119.646 119.914 0.146 0.000 2.625 87 V HA 0.396 4.515 4.120 -0.001 0.000 0.305 87 V C 0.232 176.375 176.094 0.083 0.000 1.055 87 V CA -0.300 62.073 62.300 0.120 0.000 1.209 87 V CB -0.363 31.490 31.823 0.050 0.000 0.877 87 V HN 0.257 nan 8.190 nan 0.000 0.489 88 A N 3.541 126.395 122.820 0.058 0.000 2.402 88 A HA 0.670 4.990 4.320 -0.001 0.000 0.295 88 A C -0.370 177.131 177.584 -0.138 0.000 1.001 88 A CA -0.216 51.758 52.037 -0.106 0.000 0.592 88 A CB 0.290 19.112 19.000 -0.296 0.000 1.404 88 A HN 1.080 nan 8.150 nan 0.000 0.493 89 T N 0.930 115.351 114.554 -0.222 0.000 2.829 89 T HA 0.636 4.985 4.350 -0.001 0.000 0.282 89 T C -1.301 173.137 174.700 -0.436 0.000 0.990 89 T CA 0.279 62.239 62.100 -0.234 0.000 1.028 89 T CB 0.412 69.159 68.868 -0.201 0.000 0.951 89 T HN 0.369 nan 8.240 nan 0.000 0.460 90 Y N 1.676 121.898 120.300 -0.131 0.000 2.352 90 Y HA 0.520 5.070 4.550 -0.001 0.000 0.339 90 Y C -0.492 175.393 175.900 -0.025 0.000 0.992 90 Y CA -0.942 57.191 58.100 0.055 0.000 1.100 90 Y CB 1.112 39.663 38.460 0.152 0.000 1.192 90 Y HN 0.591 nan 8.280 nan 0.000 0.458 91 Y N 1.613 122.215 120.300 0.504 0.000 2.429 91 Y HA 0.523 5.073 4.550 -0.001 0.000 0.342 91 Y C 0.098 176.233 175.900 0.393 0.000 1.004 91 Y CA -1.447 56.915 58.100 0.438 0.000 1.075 91 Y CB 1.238 39.911 38.460 0.355 0.000 1.214 91 Y HN 0.694 nan 8.280 nan 0.000 0.455 92 c N 1.740 120.412 118.600 0.120 0.000 2.405 92 c HA 0.748 5.317 4.570 -0.001 0.000 0.365 92 c C -0.448 173.564 174.090 -0.130 0.000 1.233 92 c CA -0.595 55.429 56.329 -0.509 0.000 2.230 92 c CB 0.895 42.670 42.510 -1.224 0.000 2.443 92 c HN 0.907 nan 8.230 nan 0.000 0.556 93 Q N 1.745 121.396 119.800 -0.248 0.000 2.315 93 Q HA 0.446 4.785 4.340 -0.001 0.000 0.273 93 Q C -1.415 174.385 176.000 -0.333 0.000 1.053 93 Q CA -0.128 55.485 55.803 -0.318 0.000 0.817 93 Q CB 2.137 30.572 28.738 -0.506 0.000 1.326 93 Q HN 0.951 nan 8.270 nan 0.000 0.423 94 Q N 0.846 120.484 119.800 -0.271 0.000 2.256 94 Q HA 0.436 4.775 4.340 -0.001 0.000 0.254 94 Q C -0.558 175.408 176.000 -0.057 0.000 0.916 94 Q CA -0.270 55.436 55.803 -0.162 0.000 0.932 94 Q CB 1.665 30.344 28.738 -0.098 0.000 1.207 94 Q HN 0.505 nan 8.270 nan 0.000 0.426 95 S N 1.063 116.749 115.700 -0.023 0.000 2.581 95 S HA 0.176 4.645 4.470 -0.001 0.000 0.245 95 S C 0.280 175.042 174.600 0.271 0.000 1.115 95 S CA -0.328 57.820 58.200 -0.086 0.000 1.093 95 S CB -0.273 62.722 63.200 -0.342 0.000 0.853 95 S HN 0.753 nan 8.310 nan 0.000 0.479 96 N N 2.250 121.100 118.700 0.250 0.000 2.290 96 N HA 0.028 4.767 4.740 -0.001 0.000 0.179 96 N C 0.167 175.706 175.510 0.049 0.000 1.016 96 N CA 0.743 53.800 53.050 0.011 0.000 0.871 96 N CB 0.257 38.690 38.487 -0.090 0.000 0.987 96 N HN 0.722 nan 8.380 nan 0.000 0.431 97 E N 0.195 120.468 120.200 0.122 0.000 2.343 97 E HA 0.029 4.378 4.350 -0.001 0.000 0.286 97 E C -1.904 174.490 176.600 -0.342 0.000 0.915 97 E CA -0.791 55.553 56.400 -0.093 0.000 0.784 97 E CB 0.815 30.459 29.700 -0.095 0.000 1.251 97 E HN 0.318 nan 8.360 nan 0.000 0.407 98 D N 4.392 124.418 120.400 -0.623 0.000 2.304 98 D HA 0.330 4.969 4.640 -0.001 0.000 0.247 98 D C -2.040 174.052 176.300 -0.347 0.000 1.089 98 D CA -1.310 52.213 54.000 -0.795 0.000 0.910 98 D CB 1.207 41.440 40.800 -0.945 0.000 1.199 98 D HN 0.165 nan 8.370 nan 0.000 0.426 99 P HA 0.083 nan 4.420 nan 0.000 0.271 99 P C -1.020 176.156 177.300 -0.206 0.000 1.216 99 P CA -0.198 62.765 63.100 -0.229 0.000 0.776 99 P CB 0.047 31.696 31.700 -0.084 0.000 0.881 100 Y N 0.988 121.258 120.300 -0.050 0.000 2.627 100 Y HA 0.179 4.728 4.550 -0.001 0.000 0.347 100 Y C 1.262 177.041 175.900 -0.202 0.000 1.099 100 Y CA -0.374 57.653 58.100 -0.122 0.000 1.408 100 Y CB -0.916 37.466 38.460 -0.131 0.000 1.247 100 Y HN 0.252 nan 8.280 nan 0.000 0.506 101 T N -0.419 114.121 114.554 -0.023 0.000 2.904 101 T HA 0.544 4.894 4.350 -0.001 0.000 0.290 101 T C -0.404 174.221 174.700 -0.125 0.000 1.018 101 T CA -0.555 61.543 62.100 -0.003 0.000 1.075 101 T CB 0.790 69.678 68.868 0.033 0.000 0.986 101 T HN 0.208 nan 8.240 nan 0.000 0.523 102 F N 0.213 120.177 119.950 0.023 0.000 2.458 102 F HA 0.608 5.134 4.527 -0.001 0.000 0.330 102 F C 1.269 177.109 175.800 0.067 0.000 1.082 102 F CA -0.844 57.174 58.000 0.029 0.000 0.995 102 F CB 1.430 40.416 39.000 -0.023 0.000 1.170 102 F HN 0.938 nan 8.300 nan 0.000 0.478 103 G N 0.277 109.248 108.800 0.285 0.000 2.634 103 G HA2 0.365 4.325 3.960 -0.001 0.000 0.255 103 G HA3 0.365 4.325 3.960 -0.001 0.000 0.255 103 G C 0.914 176.013 174.900 0.332 0.000 1.205 103 G CA -0.338 44.904 45.100 0.237 0.000 0.884 103 G HN 0.947 nan 8.290 nan 0.000 0.549 104 G N -1.200 107.743 108.800 0.239 0.000 2.956 104 G HA2 0.492 4.451 3.960 -0.001 0.000 0.207 104 G HA3 0.492 4.451 3.960 -0.001 0.000 0.207 104 G C 0.948 175.966 174.900 0.198 0.000 1.162 104 G CA 0.864 46.101 45.100 0.229 0.000 0.796 104 G HN 1.911 nan 8.290 nan 0.000 0.527 105 G N -1.431 107.423 108.800 0.090 0.000 2.785 105 G HA2 0.109 4.068 3.960 -0.001 0.000 0.686 105 G HA3 0.109 4.068 3.960 -0.001 0.000 0.686 105 G C -0.533 174.307 174.900 -0.099 0.000 1.155 105 G CA -0.389 44.499 45.100 -0.354 0.000 0.760 105 G HN 0.576 nan 8.290 nan 0.000 0.624 106 T N 2.229 116.740 114.554 -0.072 0.000 2.841 106 T HA 0.549 4.899 4.350 -0.001 0.000 0.285 106 T C 0.198 174.937 174.700 0.065 0.000 0.991 106 T CA -0.611 61.517 62.100 0.048 0.000 0.966 106 T CB 1.751 70.693 68.868 0.124 0.000 0.962 106 T HN 0.707 nan 8.240 nan 0.000 0.438 107 K N 3.129 123.564 120.400 0.059 0.000 2.227 107 K HA 0.528 4.848 4.320 -0.001 0.000 0.280 107 K C -0.924 175.751 176.600 0.124 0.000 1.041 107 K CA -0.767 55.566 56.287 0.077 0.000 0.905 107 K CB 0.560 33.092 32.500 0.053 0.000 1.068 107 K HN 0.344 nan 8.250 nan 0.000 0.470 108 L N 3.744 125.075 121.223 0.181 0.000 2.295 108 L HA 0.403 4.742 4.340 -0.001 0.000 0.285 108 L C -1.049 175.907 176.870 0.144 0.000 1.035 108 L CA 0.221 55.166 54.840 0.176 0.000 0.806 108 L CB 1.430 43.650 42.059 0.267 0.000 1.214 108 L HN 0.712 nan 8.230 nan 0.000 0.426 109 E N 3.985 124.260 120.200 0.125 0.000 2.312 109 E HA 0.508 4.858 4.350 -0.001 0.000 0.267 109 E C -1.187 175.484 176.600 0.119 0.000 0.894 109 E CA -0.903 55.582 56.400 0.141 0.000 0.773 109 E CB 2.005 31.823 29.700 0.198 0.000 1.241 109 E HN 0.403 nan 8.360 nan 0.000 0.432 110 I N 2.279 122.916 120.570 0.111 0.000 2.365 110 I HA 0.223 4.393 4.170 -0.001 0.000 0.291 110 I C 0.281 176.453 176.117 0.092 0.000 1.004 110 I CA -0.320 61.015 61.300 0.058 0.000 1.311 110 I CB 0.895 38.889 38.000 -0.011 0.000 1.401 110 I HN 0.403 nan 8.210 nan 0.000 0.491 111 K N 6.657 127.079 120.400 0.037 0.000 2.098 111 K HA 0.563 4.883 4.320 -0.001 0.000 0.261 111 K C -0.449 176.021 176.600 -0.217 0.000 0.987 111 K CA -0.527 55.754 56.287 -0.009 0.000 0.916 111 K CB 1.692 34.233 32.500 0.069 0.000 1.039 111 K HN 0.636 nan 8.250 nan 0.000 0.455 112 R N 1.349 121.571 120.500 -0.462 0.000 2.690 112 R HA 0.288 4.627 4.340 -0.001 0.000 0.269 112 R C -1.638 174.411 176.300 -0.418 0.000 1.037 112 R CA -0.540 55.255 56.100 -0.507 0.000 0.877 112 R CB 1.468 31.301 30.300 -0.778 0.000 1.255 112 R HN 0.770 nan 8.270 nan 0.000 0.467 113 A N 2.075 124.780 122.820 -0.191 0.000 2.498 113 A HA 0.169 4.488 4.320 -0.001 0.000 0.239 113 A C -0.405 177.221 177.584 0.069 0.000 1.068 113 A CA 0.092 52.107 52.037 -0.036 0.000 0.766 113 A CB -0.009 18.986 19.000 -0.008 0.000 1.003 113 A HN 0.614 nan 8.150 nan 0.000 0.497 114 D N 0.340 120.861 120.400 0.201 0.000 2.419 114 D HA 0.424 5.063 4.640 -0.001 0.000 0.236 114 D C 0.144 176.605 176.300 0.269 0.000 1.165 114 D CA 1.595 55.791 54.000 0.327 0.000 0.882 114 D CB 0.744 41.681 40.800 0.228 0.000 1.201 114 D HN 0.802 nan 8.370 nan 0.000 0.443 115 A N 0.642 123.680 122.820 0.363 0.000 2.465 115 A HA 0.641 4.961 4.320 -0.001 0.000 0.292 115 A C -0.433 177.347 177.584 0.326 0.000 1.041 115 A CA -0.647 51.560 52.037 0.283 0.000 0.718 115 A CB 1.298 20.442 19.000 0.240 0.000 1.266 115 A HN 0.562 nan 8.150 nan 0.000 0.403 116 A N 3.954 126.915 122.820 0.235 0.000 2.445 116 A HA 0.670 4.989 4.320 -0.001 0.000 0.242 116 A C -2.046 175.610 177.584 0.121 0.000 1.075 116 A CA -0.911 51.234 52.037 0.181 0.000 0.777 116 A CB -0.432 18.646 19.000 0.130 0.000 1.013 116 A HN 0.605 nan 8.150 nan 0.000 0.493 117 P HA 0.248 nan 4.420 nan 0.000 0.276 117 P C -0.537 176.815 177.300 0.086 0.000 1.252 117 P CA -0.108 63.055 63.100 0.104 0.000 0.802 117 P CB 0.584 32.247 31.700 -0.062 0.000 1.035 118 T N 0.955 115.582 114.554 0.123 0.000 2.753 118 T HA 0.334 4.684 4.350 -0.001 0.000 0.297 118 T C 0.098 174.864 174.700 0.110 0.000 0.981 118 T CA -0.326 61.832 62.100 0.097 0.000 0.956 118 T CB 0.220 69.146 68.868 0.097 0.000 0.936 118 T HN 0.073 nan 8.240 nan 0.000 0.463 119 V N 3.222 123.176 119.914 0.067 0.000 2.532 119 V HA 0.684 4.803 4.120 -0.001 0.000 0.295 119 V C 0.114 176.239 176.094 0.051 0.000 1.041 119 V CA -0.638 61.696 62.300 0.057 0.000 0.926 119 V CB 1.866 33.680 31.823 -0.015 0.000 0.992 119 V HN 0.919 nan 8.190 nan 0.000 0.457 120 S N 4.203 119.948 115.700 0.076 0.000 2.614 120 S HA 0.609 5.078 4.470 -0.001 0.000 0.275 120 S C -0.771 173.727 174.600 -0.170 0.000 1.161 120 S CA -0.353 57.829 58.200 -0.031 0.000 0.969 120 S CB 1.677 64.991 63.200 0.191 0.000 1.059 120 S HN 0.691 nan 8.310 nan 0.000 0.482 121 I N 2.823 123.164 120.570 -0.382 0.000 2.648 121 I HA 0.711 4.880 4.170 -0.001 0.000 0.304 121 I C -1.862 173.875 176.117 -0.633 0.000 1.009 121 I CA -1.173 59.988 61.300 -0.232 0.000 1.114 121 I CB 1.142 39.181 38.000 0.065 0.000 1.293 121 I HN 0.614 nan 8.210 nan 0.000 0.449 122 F N 5.894 125.855 119.950 0.020 0.000 2.562 122 F HA 0.477 5.004 4.527 -0.001 0.000 0.319 122 F C -2.315 173.372 175.800 -0.187 0.000 1.154 122 F CA -1.938 55.990 58.000 -0.119 0.000 0.931 122 F CB 1.316 40.254 39.000 -0.103 0.000 1.198 122 F HN 0.260 nan 8.300 nan 0.000 0.444 123 P HA 0.133 nan 4.420 nan 0.000 0.271 123 P C -2.520 174.669 177.300 -0.185 0.000 1.238 123 P CA -0.863 62.017 63.100 -0.368 0.000 0.794 123 P CB -0.003 31.341 31.700 -0.593 0.000 0.959 124 P HA 0.036 nan 4.420 nan 0.000 0.269 124 P C -0.164 177.032 177.300 -0.175 0.000 1.209 124 P CA 0.093 63.022 63.100 -0.284 0.000 0.776 124 P CB 0.163 31.554 31.700 -0.516 0.000 0.876 125 S N 0.221 115.841 115.700 -0.133 0.000 2.603 125 S HA 0.114 4.584 4.470 -0.001 0.000 0.268 125 S C 1.384 175.938 174.600 -0.077 0.000 1.317 125 S CA 0.201 58.350 58.200 -0.085 0.000 1.012 125 S CB 0.532 63.689 63.200 -0.072 0.000 0.926 125 S HN 0.501 nan 8.310 nan 0.000 0.539 126 S N 0.771 116.444 115.700 -0.046 0.000 2.436 126 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 126 S C 1.255 175.836 174.600 -0.033 0.000 1.014 126 S CA 0.686 58.869 58.200 -0.030 0.000 0.950 126 S CB -0.698 62.495 63.200 -0.011 0.000 0.784 126 S HN 0.792 nan 8.310 nan 0.000 0.504 127 E N 1.742 121.920 120.200 -0.037 0.000 2.038 127 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 127 E C 2.269 178.843 176.600 -0.045 0.000 1.000 127 E CA 1.615 57.993 56.400 -0.036 0.000 0.803 127 E CB -0.399 29.280 29.700 -0.035 0.000 0.750 127 E HN 0.706 nan 8.360 nan 0.000 0.448 128 Q N 0.420 120.182 119.800 -0.063 0.000 2.096 128 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 128 Q C 2.171 178.126 176.000 -0.075 0.000 0.982 128 Q CA 1.206 56.963 55.803 -0.076 0.000 0.850 128 Q CB -0.115 28.560 28.738 -0.106 0.000 0.901 128 Q HN 0.289 nan 8.270 nan 0.000 0.422 129 L N 0.004 121.179 121.223 -0.079 0.000 2.127 129 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 129 L C 2.329 179.184 176.870 -0.026 0.000 1.089 129 L CA 1.577 56.385 54.840 -0.054 0.000 0.757 129 L CB -0.489 41.548 42.059 -0.036 0.000 0.899 129 L HN 0.277 nan 8.230 nan 0.000 0.434 130 T N -1.733 112.806 114.554 -0.025 0.000 2.985 130 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 130 T C 2.024 176.714 174.700 -0.017 0.000 1.076 130 T CA 1.234 63.325 62.100 -0.015 0.000 1.135 130 T CB -0.164 68.696 68.868 -0.013 0.000 0.890 130 T HN 0.512 nan 8.240 nan 0.000 0.480 131 S N 0.506 116.191 115.700 -0.024 0.000 2.470 131 S HA 0.384 4.854 4.470 -0.001 0.000 0.225 131 S C 1.893 176.479 174.600 -0.023 0.000 1.006 131 S CA 0.565 58.751 58.200 -0.024 0.000 0.934 131 S CB -0.062 63.120 63.200 -0.030 0.000 0.778 131 S HN 0.707 nan 8.310 nan 0.000 0.517 132 G N -0.225 108.559 108.800 -0.026 0.000 2.260 132 G HA2 0.102 4.062 3.960 -0.001 0.000 0.179 132 G HA3 0.102 4.062 3.960 -0.001 0.000 0.179 132 G C 0.242 175.125 174.900 -0.028 0.000 1.002 132 G CA -0.272 44.816 45.100 -0.020 0.000 0.677 132 G HN 0.988 nan 8.290 nan 0.000 0.486 133 G N -0.784 107.986 108.800 -0.049 0.000 2.932 133 G HA2 0.900 4.859 3.960 -0.001 0.000 0.283 133 G HA3 0.900 4.859 3.960 -0.001 0.000 0.283 133 G C -0.451 174.377 174.900 -0.120 0.000 1.336 133 G CA -0.201 44.858 45.100 -0.068 0.000 1.056 133 G HN 1.669 nan 8.290 nan 0.000 0.522 134 A N -0.072 122.650 122.820 -0.163 0.000 2.579 134 A HA 0.636 4.956 4.320 -0.001 0.000 0.288 134 A C -0.469 176.929 177.584 -0.310 0.000 1.079 134 A CA -0.395 51.460 52.037 -0.303 0.000 0.889 134 A CB 0.756 19.508 19.000 -0.413 0.000 1.439 134 A HN 0.771 nan 8.150 nan 0.000 0.399 135 S N 0.927 116.455 115.700 -0.286 0.000 2.462 135 S HA 0.634 5.103 4.470 -0.001 0.000 0.294 135 S C -0.012 174.431 174.600 -0.262 0.000 1.144 135 S CA -0.532 57.515 58.200 -0.254 0.000 1.088 135 S CB 1.466 64.554 63.200 -0.186 0.000 1.009 135 S HN 0.758 nan 8.310 nan 0.000 0.484 136 V N 3.560 123.303 119.914 -0.285 0.000 2.417 136 V HA 0.571 4.691 4.120 -0.001 0.000 0.291 136 V C -0.290 175.759 176.094 -0.075 0.000 1.024 136 V CA -0.712 61.488 62.300 -0.167 0.000 0.861 136 V CB 1.358 33.065 31.823 -0.193 0.000 0.985 136 V HN 0.660 nan 8.190 nan 0.000 0.436 137 V N 3.141 123.145 119.914 0.150 0.000 2.680 137 V HA 0.580 4.699 4.120 -0.001 0.000 0.309 137 V C -0.423 175.830 176.094 0.265 0.000 1.052 137 V CA -0.502 61.870 62.300 0.120 0.000 0.908 137 V CB 2.002 33.713 31.823 -0.186 0.000 1.001 137 V HN 1.021 nan 8.190 nan 0.000 0.431 138 c N 4.962 123.642 118.600 0.134 0.000 2.481 138 c HA 0.723 5.293 4.570 -0.001 0.000 0.324 138 c C -0.831 173.231 174.090 -0.047 0.000 1.170 138 c CA -0.680 55.681 56.329 0.054 0.000 1.361 138 c CB 0.057 42.541 42.510 -0.044 0.000 1.977 138 c HN 0.786 nan 8.230 nan 0.000 0.459 139 F N 5.420 125.507 119.950 0.228 0.000 2.443 139 F HA 0.686 5.212 4.527 -0.001 0.000 0.335 139 F C -0.181 175.695 175.800 0.127 0.000 1.104 139 F CA -0.840 57.263 58.000 0.172 0.000 1.013 139 F CB 1.469 40.594 39.000 0.208 0.000 1.136 139 F HN 0.232 nan 8.300 nan 0.000 0.470 140 L N 4.529 125.955 121.223 0.338 0.000 2.401 140 L HA 0.393 4.732 4.340 -0.001 0.000 0.263 140 L C -0.828 176.290 176.870 0.414 0.000 1.004 140 L CA -0.437 54.560 54.840 0.261 0.000 0.881 140 L CB 0.681 42.811 42.059 0.119 0.000 1.219 140 L HN 0.473 nan 8.230 nan 0.000 0.441 141 N N 1.684 120.573 118.700 0.314 0.000 2.384 141 N HA 0.396 5.136 4.740 -0.001 0.000 0.301 141 N C -0.172 175.459 175.510 0.200 0.000 1.133 141 N CA -0.893 52.288 53.050 0.218 0.000 0.853 141 N CB 1.262 39.806 38.487 0.096 0.000 1.241 141 N HN 0.404 nan 8.380 nan 0.000 0.502 142 N N -0.575 118.151 118.700 0.043 0.000 2.727 142 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 142 N C -1.220 174.354 175.510 0.107 0.000 1.040 142 N CA 0.583 53.638 53.050 0.008 0.000 0.712 142 N CB -1.579 36.926 38.487 0.030 0.000 0.912 142 N HN 0.489 nan 8.380 nan 0.000 0.545 143 F N -1.989 118.025 119.950 0.106 0.000 2.497 143 F HA 0.813 5.340 4.527 -0.001 0.000 0.331 143 F C -0.147 175.836 175.800 0.306 0.000 1.060 143 F CA -1.412 56.649 58.000 0.102 0.000 0.989 143 F CB 1.071 39.976 39.000 -0.159 0.000 1.245 143 F HN 0.011 nan 8.300 nan 0.000 0.486 144 Y N 2.446 123.041 120.300 0.492 0.000 2.441 144 Y HA 0.521 5.070 4.550 -0.001 0.000 0.334 144 Y C -2.866 173.351 175.900 0.528 0.000 1.061 144 Y CA -2.396 55.991 58.100 0.478 0.000 1.032 144 Y CB 2.470 41.102 38.460 0.285 0.000 1.266 144 Y HN 0.510 nan 8.280 nan 0.000 0.441 145 P HA 0.184 nan 4.420 nan 0.000 0.282 145 P C -0.400 176.831 177.300 -0.114 0.000 1.287 145 P CA -0.298 62.346 63.100 -0.759 0.000 0.792 145 P CB 1.107 32.476 31.700 -0.553 0.000 1.163 146 K N -0.904 119.198 120.400 -0.496 0.000 2.280 146 K HA -0.031 4.288 4.320 -0.001 0.000 0.202 146 K C -0.017 176.578 176.600 -0.008 0.000 1.047 146 K CA 0.998 56.965 56.287 -0.534 0.000 0.942 146 K CB -0.528 31.248 32.500 -1.206 0.000 0.739 146 K HN 0.298 nan 8.250 nan 0.000 0.457 147 D N 1.534 121.921 120.400 -0.021 0.000 2.348 147 D HA 0.236 4.875 4.640 -0.001 0.000 0.253 147 D C -0.301 176.065 176.300 0.111 0.000 1.161 147 D CA 0.283 54.289 54.000 0.009 0.000 0.876 147 D CB 1.280 42.047 40.800 -0.055 0.000 1.160 147 D HN 0.214 nan 8.370 nan 0.000 0.459 148 I N 1.394 122.008 120.570 0.074 0.000 2.984 148 I HA 0.212 4.381 4.170 -0.001 0.000 0.303 148 I C -1.747 174.390 176.117 0.033 0.000 1.381 148 I CA -0.674 60.630 61.300 0.005 0.000 0.988 148 I CB 2.590 40.404 38.000 -0.310 0.000 1.307 148 I HN 0.200 nan 8.210 nan 0.000 0.460 149 N N 3.676 122.371 118.700 -0.008 0.000 2.225 149 N HA 0.679 5.418 4.740 -0.001 0.000 0.298 149 N C -1.911 173.581 175.510 -0.030 0.000 1.076 149 N CA -0.329 52.730 53.050 0.014 0.000 0.792 149 N CB 2.898 41.390 38.487 0.009 0.000 1.498 149 N HN 0.271 nan 8.380 nan 0.000 0.474 150 V N 2.018 121.924 119.914 -0.013 0.000 2.656 150 V HA 0.470 4.590 4.120 -0.001 0.000 0.307 150 V C -0.313 175.738 176.094 -0.072 0.000 1.051 150 V CA -0.779 61.468 62.300 -0.088 0.000 0.893 150 V CB 2.049 33.809 31.823 -0.104 0.000 0.999 150 V HN 0.557 nan 8.190 nan 0.000 0.426 151 K N 2.971 123.280 120.400 -0.151 0.000 2.426 151 K HA 0.475 4.795 4.320 -0.001 0.000 0.254 151 K C -1.680 174.815 176.600 -0.175 0.000 0.936 151 K CA -0.540 55.699 56.287 -0.081 0.000 0.801 151 K CB 1.558 34.027 32.500 -0.052 0.000 1.139 151 K HN 0.640 nan 8.250 nan 0.000 0.424 152 W N 2.849 124.152 121.300 0.004 0.000 2.375 152 W HA 0.399 5.058 4.660 -0.001 0.000 0.336 152 W C -0.106 176.405 176.519 -0.014 0.000 1.160 152 W CA -0.335 57.015 57.345 0.009 0.000 1.266 152 W CB 1.239 30.717 29.460 0.029 0.000 1.195 152 W HN 0.279 nan 8.180 nan 0.000 0.599 153 K N 2.814 123.368 120.400 0.257 0.000 2.553 153 K HA 0.467 4.786 4.320 -0.001 0.000 0.250 153 K C -1.297 175.304 176.600 0.002 0.000 0.953 153 K CA -0.632 55.699 56.287 0.073 0.000 0.800 153 K CB 1.764 34.255 32.500 -0.015 0.000 1.243 153 K HN 0.319 nan 8.250 nan 0.000 0.435 154 I N 2.519 123.014 120.570 -0.125 0.000 2.404 154 I HA 0.167 4.337 4.170 -0.001 0.000 0.293 154 I C -0.059 175.813 176.117 -0.408 0.000 0.992 154 I CA -0.495 60.579 61.300 -0.377 0.000 1.149 154 I CB 1.634 39.378 38.000 -0.426 0.000 1.315 154 I HN 0.673 nan 8.210 nan 0.000 0.446 155 D N 4.957 125.081 120.400 -0.460 0.000 2.913 155 D HA -0.229 4.411 4.640 -0.001 0.000 0.228 155 D C 1.102 177.286 176.300 -0.194 0.000 1.180 155 D CA 1.905 55.725 54.000 -0.299 0.000 0.761 155 D CB -0.754 39.898 40.800 -0.247 0.000 1.085 155 D HN 1.166 nan 8.370 nan 0.000 0.420 156 G N -1.447 107.248 108.800 -0.175 0.000 2.163 156 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.213 156 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.213 156 G C 0.163 175.007 174.900 -0.093 0.000 0.991 156 G CA 0.463 45.494 45.100 -0.114 0.000 0.653 156 G HN 0.809 nan 8.290 nan 0.000 0.518 157 S N 0.167 115.800 115.700 -0.111 0.000 2.530 157 S HA 0.545 5.014 4.470 -0.001 0.000 0.322 157 S C 0.116 174.681 174.600 -0.058 0.000 1.085 157 S CA 0.062 58.211 58.200 -0.086 0.000 1.096 157 S CB 1.268 64.403 63.200 -0.109 0.000 0.988 157 S HN 0.564 nan 8.310 nan 0.000 0.466 158 E N 3.245 123.430 120.200 -0.024 0.000 2.568 158 E HA -0.039 4.311 4.350 -0.001 0.000 0.262 158 E C -0.069 176.546 176.600 0.026 0.000 0.961 158 E CA 0.323 56.730 56.400 0.012 0.000 0.945 158 E CB 0.469 30.177 29.700 0.013 0.000 0.924 158 E HN 0.553 nan 8.360 nan 0.000 0.467 159 R N 3.517 124.062 120.500 0.074 0.000 2.437 159 R HA 0.098 4.437 4.340 -0.001 0.000 0.310 159 R C 0.647 177.001 176.300 0.089 0.000 0.955 159 R CA -0.599 55.544 56.100 0.071 0.000 0.851 159 R CB 0.889 31.231 30.300 0.070 0.000 1.161 159 R HN 0.664 nan 8.270 nan 0.000 0.446 160 Q N 1.497 121.332 119.800 0.058 0.000 2.036 160 Q HA 0.044 4.384 4.340 -0.001 0.000 0.195 160 Q C 0.157 176.188 176.000 0.052 0.000 0.971 160 Q CA 1.179 57.017 55.803 0.059 0.000 0.826 160 Q CB 0.008 28.771 28.738 0.043 0.000 0.896 160 Q HN 0.464 nan 8.270 nan 0.000 0.449 161 N N -1.804 116.915 118.700 0.031 0.000 2.531 161 N HA 0.447 5.186 4.740 -0.001 0.000 0.290 161 N C 0.086 175.588 175.510 -0.013 0.000 1.257 161 N CA 0.692 53.752 53.050 0.017 0.000 0.863 161 N CB 1.714 40.213 38.487 0.020 0.000 1.320 161 N HN 0.280 nan 8.380 nan 0.000 0.538 162 G N -1.154 107.629 108.800 -0.028 0.000 2.179 162 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 162 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 162 G C -0.769 174.064 174.900 -0.111 0.000 0.990 162 G CA 0.130 45.188 45.100 -0.070 0.000 0.646 162 G HN 0.457 nan 8.290 nan 0.000 0.517 163 V N 1.373 121.248 119.914 -0.064 0.000 2.370 163 V HA 0.693 4.813 4.120 -0.001 0.000 0.279 163 V C 0.323 176.416 176.094 -0.001 0.000 1.029 163 V CA -0.579 61.692 62.300 -0.049 0.000 0.870 163 V CB 1.637 33.505 31.823 0.073 0.000 0.984 163 V HN 0.393 nan 8.190 nan 0.000 0.451 164 L N 6.377 127.586 121.223 -0.023 0.000 2.305 164 L HA 0.623 4.963 4.340 -0.001 0.000 0.284 164 L C -0.250 176.591 176.870 -0.049 0.000 1.013 164 L CA -0.057 54.771 54.840 -0.020 0.000 0.819 164 L CB 1.108 43.143 42.059 -0.039 0.000 1.227 164 L HN 0.619 nan 8.230 nan 0.000 0.417 165 N N 2.593 121.227 118.700 -0.110 0.000 2.432 165 N HA 0.546 5.285 4.740 -0.001 0.000 0.292 165 N C -1.346 173.817 175.510 -0.579 0.000 1.193 165 N CA -0.633 52.184 53.050 -0.387 0.000 0.878 165 N CB 2.060 40.183 38.487 -0.606 0.000 1.252 165 N HN 0.436 nan 8.380 nan 0.000 0.520 166 S N -0.037 115.191 115.700 -0.787 0.000 2.566 166 S HA 0.561 5.031 4.470 -0.001 0.000 0.273 166 S C -1.893 172.416 174.600 -0.484 0.000 1.157 166 S CA -0.746 57.172 58.200 -0.471 0.000 0.938 166 S CB 0.628 63.756 63.200 -0.121 0.000 1.087 166 S HN 0.421 nan 8.310 nan 0.000 0.474 167 W N 2.986 124.360 121.300 0.123 0.000 2.666 167 W HA 0.402 5.061 4.660 -0.001 0.000 0.334 167 W C 0.449 177.034 176.519 0.110 0.000 1.051 167 W CA -0.848 56.578 57.345 0.136 0.000 1.224 167 W CB 1.544 31.083 29.460 0.131 0.000 1.405 167 W HN 0.735 nan 8.180 nan 0.000 0.513 168 T N -1.491 113.249 114.554 0.311 0.000 2.847 168 T HA 0.232 4.581 4.350 -0.001 0.000 0.279 168 T C -0.057 174.769 174.700 0.210 0.000 0.984 168 T CA -0.684 61.530 62.100 0.190 0.000 0.988 168 T CB 1.548 70.464 68.868 0.081 0.000 1.040 168 T HN 0.189 nan 8.240 nan 0.000 0.528 169 D N 1.075 121.549 120.400 0.122 0.000 2.341 169 D HA 0.097 4.736 4.640 -0.001 0.000 0.245 169 D C 0.387 176.675 176.300 -0.019 0.000 1.106 169 D CA -0.175 53.884 54.000 0.099 0.000 0.905 169 D CB 0.744 41.579 40.800 0.059 0.000 1.202 169 D HN 0.677 nan 8.370 nan 0.000 0.426 170 Q N 1.335 121.067 119.800 -0.115 0.000 2.549 170 Q HA -0.157 4.182 4.340 -0.001 0.000 0.347 170 Q C -0.527 175.332 176.000 -0.234 0.000 1.081 170 Q CA 0.464 56.010 55.803 -0.429 0.000 1.093 170 Q CB 0.295 28.811 28.738 -0.370 0.000 1.067 170 Q HN 0.321 nan 8.270 nan 0.000 0.398 171 D N 1.793 122.037 120.400 -0.259 0.000 2.425 171 D HA -0.005 4.634 4.640 -0.001 0.000 0.247 171 D C 0.261 176.497 176.300 -0.107 0.000 1.147 171 D CA 0.294 54.205 54.000 -0.149 0.000 0.879 171 D CB 0.842 41.557 40.800 -0.140 0.000 1.179 171 D HN 0.511 nan 8.370 nan 0.000 0.456 172 S N 2.435 118.097 115.700 -0.064 0.000 2.515 172 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 172 S C 1.395 175.976 174.600 -0.032 0.000 0.987 172 S CA 0.495 58.673 58.200 -0.036 0.000 0.936 172 S CB 0.092 63.282 63.200 -0.017 0.000 0.766 172 S HN 0.439 nan 8.310 nan 0.000 0.528 173 K N 1.228 121.602 120.400 -0.043 0.000 2.273 173 K HA 0.093 4.413 4.320 -0.001 0.000 0.206 173 K C 1.137 177.708 176.600 -0.047 0.000 1.072 173 K CA 1.132 57.397 56.287 -0.037 0.000 0.953 173 K CB -0.377 32.104 32.500 -0.032 0.000 1.043 173 K HN 0.391 nan 8.250 nan 0.000 0.477 174 D N -0.398 119.965 120.400 -0.061 0.000 2.398 174 D HA 0.062 4.702 4.640 -0.001 0.000 0.210 174 D C -0.226 176.021 176.300 -0.088 0.000 1.094 174 D CA 0.068 54.030 54.000 -0.063 0.000 0.839 174 D CB 0.411 41.184 40.800 -0.046 0.000 0.963 174 D HN -0.067 nan 8.370 nan 0.000 0.506 175 S N -0.909 114.720 115.700 -0.117 0.000 3.476 175 S HA -0.180 4.289 4.470 -0.001 0.000 0.309 175 S C 0.600 175.099 174.600 -0.168 0.000 1.222 175 S CA 1.091 59.199 58.200 -0.153 0.000 0.922 175 S CB -2.666 60.451 63.200 -0.138 0.000 1.023 175 S HN 0.868 nan 8.310 nan 0.000 0.591 176 T N -1.554 112.886 114.554 -0.189 0.000 2.910 176 T HA 0.772 5.121 4.350 -0.001 0.000 0.279 176 T C -0.381 174.019 174.700 -0.501 0.000 0.989 176 T CA -0.648 61.352 62.100 -0.166 0.000 0.968 176 T CB 1.074 69.902 68.868 -0.067 0.000 1.135 176 T HN 0.171 nan 8.240 nan 0.000 0.562 177 Y N -0.758 119.325 120.300 -0.363 0.000 2.524 177 Y HA 0.667 5.216 4.550 -0.001 0.000 0.344 177 Y C 0.443 175.822 175.900 -0.868 0.000 1.012 177 Y CA -0.825 56.938 58.100 -0.561 0.000 1.068 177 Y CB 2.682 40.764 38.460 -0.629 0.000 1.249 177 Y HN 0.800 nan 8.280 nan 0.000 0.468 178 S N 2.643 118.184 115.700 -0.264 0.000 2.667 178 S HA 0.746 5.215 4.470 -0.001 0.000 0.292 178 S C -1.285 173.444 174.600 0.214 0.000 1.126 178 S CA -0.944 57.217 58.200 -0.065 0.000 0.881 178 S CB 2.162 65.363 63.200 0.002 0.000 1.132 178 S HN 0.665 nan 8.310 nan 0.000 0.492 179 M N 1.560 121.369 119.600 0.349 0.000 2.470 179 M HA 0.585 5.064 4.480 -0.001 0.000 0.285 179 M C -1.813 174.583 176.300 0.160 0.000 1.213 179 M CA -0.329 55.086 55.300 0.191 0.000 0.901 179 M CB 2.140 34.882 32.600 0.237 0.000 1.718 179 M HN 0.653 nan 8.290 nan 0.000 0.469 180 S N 1.755 117.462 115.700 0.013 0.000 2.521 180 S HA 0.736 5.206 4.470 -0.001 0.000 0.295 180 S C -1.516 173.057 174.600 -0.045 0.000 1.098 180 S CA -0.405 57.859 58.200 0.107 0.000 0.999 180 S CB 1.828 65.139 63.200 0.185 0.000 1.034 180 S HN 0.732 nan 8.310 nan 0.000 0.483 181 S N 2.832 118.551 115.700 0.032 0.000 2.557 181 S HA 0.731 5.201 4.470 -0.001 0.000 0.291 181 S C -1.255 173.492 174.600 0.246 0.000 1.116 181 S CA -0.369 57.912 58.200 0.135 0.000 0.992 181 S CB 1.464 64.808 63.200 0.241 0.000 1.028 181 S HN 0.719 nan 8.310 nan 0.000 0.484 182 T N 4.815 119.434 114.554 0.109 0.000 2.847 182 T HA 0.434 4.783 4.350 -0.001 0.000 0.291 182 T C -1.037 173.492 174.700 -0.285 0.000 0.998 182 T CA -0.397 61.663 62.100 -0.066 0.000 0.967 182 T CB 1.042 69.855 68.868 -0.092 0.000 0.954 182 T HN 0.567 nan 8.240 nan 0.000 0.441 183 L N 3.933 124.739 121.223 -0.695 0.000 2.272 183 L HA 0.624 4.963 4.340 -0.001 0.000 0.289 183 L C -0.312 176.281 176.870 -0.462 0.000 1.032 183 L CA 0.250 54.608 54.840 -0.804 0.000 0.810 183 L CB 1.013 42.174 42.059 -1.497 0.000 1.205 183 L HN 0.540 nan 8.230 nan 0.000 0.422 184 T N 6.774 121.156 114.554 -0.286 0.000 2.770 184 T HA 0.621 4.971 4.350 -0.001 0.000 0.283 184 T C -0.141 174.481 174.700 -0.130 0.000 0.988 184 T CA -0.288 61.697 62.100 -0.192 0.000 0.957 184 T CB 0.596 69.381 68.868 -0.139 0.000 0.930 184 T HN 0.474 nan 8.240 nan 0.000 0.443 185 L N 1.802 122.961 121.223 -0.106 0.000 2.235 185 L HA 0.691 5.031 4.340 -0.001 0.000 0.260 185 L C 1.011 177.867 176.870 -0.023 0.000 1.025 185 L CA -1.398 53.425 54.840 -0.028 0.000 0.836 185 L CB 1.488 43.579 42.059 0.053 0.000 1.395 185 L HN 0.578 nan 8.230 nan 0.000 0.443 186 T N -3.060 111.504 114.554 0.017 0.000 2.868 186 T HA 0.124 4.473 4.350 -0.001 0.000 0.292 186 T C 0.786 175.518 174.700 0.054 0.000 1.028 186 T CA -0.465 61.646 62.100 0.018 0.000 1.059 186 T CB 1.210 70.093 68.868 0.024 0.000 0.991 186 T HN 0.716 nan 8.240 nan 0.000 0.531 187 K N 0.659 121.082 120.400 0.038 0.000 2.211 187 K HA -0.192 4.128 4.320 -0.001 0.000 0.204 187 K C 1.662 178.334 176.600 0.120 0.000 1.047 187 K CA 1.935 58.273 56.287 0.086 0.000 0.935 187 K CB -0.326 32.200 32.500 0.045 0.000 0.728 187 K HN 0.841 nan 8.250 nan 0.000 0.452 188 D N 0.244 120.687 120.400 0.071 0.000 2.097 188 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 188 D C 1.529 177.857 176.300 0.047 0.000 0.984 188 D CA 1.318 55.347 54.000 0.048 0.000 0.826 188 D CB 0.240 41.055 40.800 0.025 0.000 0.973 188 D HN 0.274 nan 8.370 nan 0.000 0.460 189 E N -0.695 119.549 120.200 0.073 0.000 2.012 189 E HA -0.260 4.089 4.350 -0.001 0.000 0.197 189 E C 1.985 178.677 176.600 0.154 0.000 1.007 189 E CA 1.160 57.618 56.400 0.097 0.000 0.816 189 E CB -0.429 29.358 29.700 0.145 0.000 0.762 189 E HN 0.403 nan 8.360 nan 0.000 0.451 190 Y N 1.976 122.337 120.300 0.103 0.000 2.096 190 Y HA -0.292 4.257 4.550 -0.001 0.000 0.278 190 Y C 1.634 177.642 175.900 0.180 0.000 1.192 190 Y CA 2.078 60.271 58.100 0.155 0.000 1.143 190 Y CB -0.085 38.378 38.460 0.005 0.000 0.963 190 Y HN 0.048 nan 8.280 nan 0.000 0.505 191 E N -0.791 119.426 120.200 0.030 0.000 2.494 191 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 191 E C 2.185 178.710 176.600 -0.125 0.000 1.074 191 E CA 0.368 56.724 56.400 -0.074 0.000 0.867 191 E CB -0.068 29.648 29.700 0.026 0.000 0.924 191 E HN 0.571 nan 8.360 nan 0.000 0.502 192 R N 0.709 121.084 120.500 -0.209 0.000 2.200 192 R HA 0.055 4.394 4.340 -0.001 0.000 0.208 192 R C 0.388 176.338 176.300 -0.583 0.000 1.033 192 R CA 1.099 56.944 56.100 -0.425 0.000 1.000 192 R CB -0.516 nan 30.300 nan 0.000 0.906 192 R HN 0.263 nan 8.270 nan 0.000 0.462 193 H N -2.905 116.115 119.070 -0.084 0.000 2.834 193 H HA 0.374 4.929 4.556 -0.001 0.000 0.369 193 H C 0.517 175.726 175.328 -0.199 0.000 1.174 193 H CA -0.517 55.432 56.048 -0.165 0.000 1.165 193 H CB 2.051 31.654 29.762 -0.265 0.000 1.820 193 H HN 0.153 nan 8.280 nan 0.000 0.558 194 N N 0.192 118.837 118.700 -0.092 0.000 2.439 194 N HA -0.028 4.711 4.740 -0.001 0.000 0.176 194 N C -0.393 175.004 175.510 -0.189 0.000 1.029 194 N CA 0.382 53.371 53.050 -0.102 0.000 0.886 194 N CB 0.518 38.965 38.487 -0.067 0.000 1.057 194 N HN 0.503 nan 8.380 nan 0.000 0.437 195 S N -0.618 114.838 115.700 -0.407 0.000 2.536 195 S HA 0.516 4.985 4.470 -0.001 0.000 0.287 195 S C -1.494 172.627 174.600 -0.798 0.000 1.101 195 S CA -0.697 57.228 58.200 -0.458 0.000 0.950 195 S CB 1.374 64.419 63.200 -0.258 0.000 1.056 195 S HN 0.163 nan 8.310 nan 0.000 0.481 196 Y N 0.400 120.432 120.300 -0.447 0.000 2.442 196 Y HA 0.673 5.222 4.550 -0.001 0.000 0.344 196 Y C 0.168 175.953 175.900 -0.192 0.000 0.976 196 Y CA -0.554 57.361 58.100 -0.308 0.000 1.040 196 Y CB 2.933 41.127 38.460 -0.443 0.000 1.228 196 Y HN 0.789 nan 8.280 nan 0.000 0.451 197 T N 2.062 116.694 114.554 0.130 0.000 2.971 197 T HA 0.308 4.658 4.350 -0.001 0.000 0.304 197 T C -1.579 173.024 174.700 -0.161 0.000 1.038 197 T CA -0.552 61.542 62.100 -0.009 0.000 1.007 197 T CB 1.177 70.007 68.868 -0.063 0.000 1.055 197 T HN 0.739 nan 8.240 nan 0.000 0.451 198 c N 3.803 122.192 118.600 -0.352 0.000 2.298 198 c HA 0.621 5.190 4.570 -0.001 0.000 0.323 198 c C -0.352 173.513 174.090 -0.374 0.000 1.284 198 c CA -0.373 55.547 56.329 -0.682 0.000 1.577 198 c CB -0.471 41.630 42.510 -0.683 0.000 2.249 198 c HN 0.915 nan 8.230 nan 0.000 0.497 199 E N 3.789 123.783 120.200 -0.344 0.000 2.191 199 E HA 0.579 4.928 4.350 -0.001 0.000 0.263 199 E C -0.740 175.751 176.600 -0.182 0.000 0.881 199 E CA -0.223 56.056 56.400 -0.202 0.000 0.757 199 E CB 1.892 31.507 29.700 -0.141 0.000 1.147 199 E HN 0.823 nan 8.360 nan 0.000 0.414 200 A N 2.836 125.568 122.820 -0.145 0.000 2.288 200 A HA 0.514 4.834 4.320 -0.001 0.000 0.320 200 A C -0.260 177.273 177.584 -0.085 0.000 1.217 200 A CA -0.498 51.458 52.037 -0.135 0.000 0.840 200 A CB 1.222 20.122 19.000 -0.166 0.000 1.179 200 A HN 0.452 nan 8.150 nan 0.000 0.504 201 T N 2.326 116.841 114.554 -0.065 0.000 2.758 201 T HA 0.566 4.915 4.350 -0.001 0.000 0.285 201 T C -0.862 173.849 174.700 0.018 0.000 0.981 201 T CA 0.201 62.285 62.100 -0.026 0.000 0.965 201 T CB 0.234 69.085 68.868 -0.028 0.000 0.927 201 T HN 0.782 nan 8.240 nan 0.000 0.448 202 H N 0.990 119.999 119.070 -0.101 0.000 3.012 202 H HA 0.372 4.928 4.556 -0.001 0.000 0.367 202 H C 0.906 176.201 175.328 -0.055 0.000 1.211 202 H CA -0.876 55.107 56.048 -0.108 0.000 1.139 202 H CB 1.542 31.208 29.762 -0.159 0.000 1.838 202 H HN 0.457 nan 8.280 nan 0.000 0.550 203 K N 0.453 120.509 120.400 -0.572 0.000 2.207 203 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 203 K C 1.104 177.582 176.600 -0.204 0.000 1.046 203 K CA 2.510 58.567 56.287 -0.382 0.000 0.929 203 K CB -0.144 32.075 32.500 -0.468 0.000 0.720 203 K HN 0.761 nan 8.250 nan 0.000 0.463 204 T N -2.848 111.621 114.554 -0.142 0.000 3.043 204 T HA 0.048 4.397 4.350 -0.001 0.000 0.263 204 T C 0.913 175.637 174.700 0.039 0.000 1.094 204 T CA 0.217 62.336 62.100 0.032 0.000 1.127 204 T CB 0.306 69.287 68.868 0.188 0.000 0.905 204 T HN 0.064 nan 8.240 nan 0.000 0.490 205 S N -0.380 115.338 115.700 0.030 0.000 2.513 205 S HA 0.469 4.938 4.470 -0.001 0.000 0.299 205 S C 0.921 175.520 174.600 -0.001 0.000 1.087 205 S CA -0.453 57.758 58.200 0.020 0.000 1.012 205 S CB 1.800 65.017 63.200 0.027 0.000 1.044 205 S HN 0.175 nan 8.310 nan 0.000 0.485 206 T N 2.346 116.898 114.554 -0.003 0.000 2.995 206 T HA 0.183 4.532 4.350 -0.001 0.000 0.269 206 T C 0.424 175.118 174.700 -0.011 0.000 1.091 206 T CA 0.919 63.013 62.100 -0.010 0.000 1.128 206 T CB -0.126 68.737 68.868 -0.008 0.000 0.891 206 T HN 0.438 nan 8.240 nan 0.000 0.492 207 S N 2.013 117.708 115.700 -0.008 0.000 2.500 207 S HA 0.561 5.030 4.470 -0.001 0.000 0.301 207 S C -2.673 171.918 174.600 -0.015 0.000 1.092 207 S CA -1.246 56.946 58.200 -0.013 0.000 1.030 207 S CB 1.888 65.081 63.200 -0.011 0.000 1.031 207 S HN 0.257 nan 8.310 nan 0.000 0.483 208 P HA 0.097 nan 4.420 nan 0.000 0.266 208 P C -0.708 176.571 177.300 -0.036 0.000 1.193 208 P CA 0.004 63.082 63.100 -0.035 0.000 0.770 208 P CB 0.286 31.957 31.700 -0.048 0.000 0.836 209 I N 2.149 122.693 120.570 -0.044 0.000 2.452 209 I HA 0.087 4.256 4.170 -0.001 0.000 0.287 209 I C 0.246 176.323 176.117 -0.067 0.000 1.079 209 I CA -0.426 60.846 61.300 -0.045 0.000 1.387 209 I CB 0.697 38.671 38.000 -0.043 0.000 1.404 209 I HN 0.009 nan 8.210 nan 0.000 0.522 210 V N 7.431 127.310 119.914 -0.057 0.000 2.357 210 V HA 0.393 4.512 4.120 -0.001 0.000 0.284 210 V C -0.007 176.053 176.094 -0.057 0.000 1.018 210 V CA -0.800 61.459 62.300 -0.069 0.000 0.841 210 V CB 1.282 33.072 31.823 -0.056 0.000 0.991 210 V HN 0.565 nan 8.190 nan 0.000 0.437 211 K N 2.585 122.941 120.400 -0.073 0.000 2.259 211 K HA 0.830 5.149 4.320 -0.001 0.000 0.252 211 K C -0.633 175.954 176.600 -0.021 0.000 0.936 211 K CA -0.459 55.802 56.287 -0.043 0.000 0.810 211 K CB 2.286 34.755 32.500 -0.051 0.000 1.143 211 K HN 0.628 nan 8.250 nan 0.000 0.427 212 S N 1.702 117.424 115.700 0.038 0.000 2.547 212 S HA 0.774 5.243 4.470 -0.001 0.000 0.270 212 S C -1.777 172.928 174.600 0.176 0.000 1.150 212 S CA -0.813 57.421 58.200 0.057 0.000 0.850 212 S CB 0.601 63.793 63.200 -0.014 0.000 1.118 212 S HN 0.463 nan 8.310 nan 0.000 0.461 213 F N 1.014 121.017 119.950 0.090 0.000 2.629 213 F HA 0.718 5.244 4.527 -0.001 0.000 0.316 213 F C -0.822 175.053 175.800 0.126 0.000 1.081 213 F CA -1.018 57.036 58.000 0.091 0.000 0.954 213 F CB 0.928 39.983 39.000 0.093 0.000 1.337 213 F HN 0.521 nan 8.300 nan 0.000 0.474 214 N N 1.064 119.888 118.700 0.208 0.000 2.417 214 N HA 0.499 5.238 4.740 -0.001 0.000 0.300 214 N C -1.075 174.635 175.510 0.333 0.000 1.102 214 N CA -1.162 51.964 53.050 0.126 0.000 0.886 214 N CB 1.655 40.187 38.487 0.076 0.000 1.203 214 N HN 0.469 nan 8.380 nan 0.000 0.496 215 R N 1.550 122.211 120.500 0.270 0.000 2.774 215 R HA 0.133 4.473 4.340 -0.001 0.000 0.269 215 R C 0.293 176.694 176.300 0.168 0.000 1.068 215 R CA -0.224 56.044 56.100 0.279 0.000 1.180 215 R CB 0.066 30.461 30.300 0.158 0.000 1.077 215 R HN 0.664 nan 8.270 nan 0.000 0.513 216 N N 0.000 118.786 118.700 0.143 0.000 1.763 216 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 216 N CA 0.000 53.107 53.050 0.094 0.000 0.885 216 N CB 0.000 38.528 38.487 0.068 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667