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 2wh1_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -0.288 114.266 114.554 -0.001 0.000 2.791 6 T HA 0.092 4.442 4.350 0.000 0.000 0.323 6 T C 1.348 176.048 174.700 -0.001 0.000 1.082 6 T CA -0.397 61.703 62.100 -0.001 0.000 1.084 6 T CB 0.535 69.402 68.868 -0.000 0.000 0.992 6 T HN 0.202 nan 8.240 nan 0.000 0.547 7 I N 1.847 122.416 120.570 -0.001 0.000 2.179 7 I HA -0.113 4.057 4.170 0.000 0.000 0.242 7 I C 2.549 178.666 176.117 -0.000 0.000 1.088 7 I CA 1.742 63.041 61.300 -0.000 0.000 1.357 7 I CB -1.654 36.346 38.000 -0.000 0.000 1.051 7 I HN 0.838 nan 8.210 nan 0.000 0.409 8 N N 0.789 119.489 118.700 -0.000 0.000 2.348 8 N HA -0.214 4.526 4.740 0.000 0.000 0.185 8 N C 1.793 177.303 175.510 -0.000 0.000 1.019 8 N CA 1.234 54.284 53.050 -0.000 0.000 0.880 8 N CB 0.091 38.578 38.487 -0.000 0.000 0.965 8 N HN 0.433 nan 8.380 nan 0.000 0.437 9 Q N -0.313 119.487 119.800 -0.000 0.000 2.033 9 Q HA 0.016 4.356 4.340 0.000 0.000 0.196 9 Q C 1.980 177.980 176.000 -0.000 0.000 0.970 9 Q CA 0.896 56.698 55.803 -0.000 0.000 0.828 9 Q CB -0.123 28.614 28.738 -0.000 0.000 0.895 9 Q HN 0.402 nan 8.270 nan 0.000 0.440 10 L N 0.560 121.783 121.223 -0.000 0.000 2.263 10 L HA -0.184 4.156 4.340 0.000 0.000 0.216 10 L C 2.085 178.955 176.870 -0.000 0.000 1.111 10 L CA 0.587 55.426 54.840 -0.000 0.000 0.773 10 L CB -0.270 41.788 42.059 -0.001 0.000 0.906 10 L HN 0.104 nan 8.230 nan 0.000 0.439 11 V N -1.098 118.816 119.914 -0.000 0.000 2.725 11 V HA -0.089 4.031 4.120 0.000 0.000 0.247 11 V C 2.409 178.503 176.094 -0.000 0.000 1.058 11 V CA 1.133 63.432 62.300 -0.000 0.000 1.080 11 V CB -0.311 31.512 31.823 -0.000 0.000 0.713 11 V HN 0.366 nan 8.190 nan 0.000 0.465 12 R N 0.021 120.521 120.500 -0.000 0.000 2.112 12 R HA 0.080 4.420 4.340 0.000 0.000 0.216 12 R C 1.951 178.251 176.300 -0.000 0.000 1.080 12 R CA 0.842 56.942 56.100 -0.000 0.000 0.996 12 R CB 0.083 30.383 30.300 -0.000 0.000 0.902 12 R HN 0.419 nan 8.270 nan 0.000 0.449 13 K N -0.918 119.482 120.400 -0.000 0.000 2.435 13 K HA 0.194 4.514 4.320 0.000 0.000 0.199 13 K C 0.570 177.170 176.600 -0.000 0.000 1.153 13 K CA 0.428 56.715 56.287 -0.000 0.000 0.974 13 K CB 1.399 33.899 32.500 -0.000 0.000 0.997 13 K HN 0.225 nan 8.250 nan 0.000 0.547 14 G N 2.298 111.098 108.800 -0.000 0.000 2.806 14 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 14 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 14 G C -0.809 174.091 174.900 -0.001 0.000 1.387 14 G CA -0.552 44.548 45.100 -0.000 0.000 0.884 14 G HN 0.098 nan 8.290 nan 0.000 0.560 15 R N 0.176 120.676 120.500 -0.001 0.000 2.787 15 R HA 0.527 4.867 4.340 0.000 0.000 0.271 15 R C 0.044 176.343 176.300 -0.001 0.000 0.993 15 R CA -0.726 55.373 56.100 -0.001 0.000 0.993 15 R CB 1.636 31.935 30.300 -0.001 0.000 1.155 15 R HN 0.794 nan 8.270 nan 0.000 0.486 16 E N 2.233 122.433 120.200 -0.001 0.000 2.156 16 E HA 0.131 4.481 4.350 0.000 0.000 0.279 16 E C -0.729 175.870 176.600 -0.001 0.000 0.965 16 E CA -0.749 55.651 56.400 -0.001 0.000 0.789 16 E CB 0.835 30.534 29.700 -0.001 0.000 1.098 16 E HN 0.085 nan 8.360 nan 0.000 0.397 17 K N 2.701 123.101 120.400 -0.001 0.000 2.350 17 K HA 0.148 4.468 4.320 0.000 0.000 0.279 17 K C -0.252 176.347 176.600 -0.002 0.000 1.027 17 K CA -0.302 55.984 56.287 -0.002 0.000 0.969 17 K CB 1.079 33.578 32.500 -0.001 0.000 0.954 17 K HN 0.340 nan 8.250 nan 0.000 0.474 18 V N 3.686 123.598 119.914 -0.003 0.000 2.775 18 V HA 0.183 4.303 4.120 0.000 0.000 0.299 18 V C 0.745 176.837 176.094 -0.003 0.000 1.062 18 V CA -0.358 61.940 62.300 -0.003 0.000 1.063 18 V CB 0.421 32.242 31.823 -0.004 0.000 0.994 18 V HN 0.610 nan 8.190 nan 0.000 0.483 19 R N 2.200 122.698 120.500 -0.003 0.000 2.637 19 R HA 0.509 4.849 4.340 0.000 0.000 0.291 19 R C -0.790 175.508 176.300 -0.005 0.000 0.963 19 R CA -0.844 55.255 56.100 -0.003 0.000 0.901 19 R CB 1.879 32.178 30.300 -0.001 0.000 1.160 19 R HN 0.602 nan 8.270 nan 0.000 0.457 20 K N 2.228 122.625 120.400 -0.006 0.000 2.248 20 K HA 0.119 4.439 4.320 0.000 0.000 0.281 20 K C -0.314 176.282 176.600 -0.008 0.000 1.054 20 K CA -0.654 55.628 56.287 -0.008 0.000 0.903 20 K CB 1.104 33.597 32.500 -0.011 0.000 1.077 20 K HN 0.134 nan 8.250 nan 0.000 0.474 21 K N 2.508 122.903 120.400 -0.009 0.000 2.284 21 K HA 0.056 4.376 4.320 0.000 0.000 0.287 21 K C -0.281 176.311 176.600 -0.014 0.000 1.081 21 K CA -0.040 56.242 56.287 -0.008 0.000 0.910 21 K CB 0.895 33.390 32.500 -0.008 0.000 1.088 21 K HN 0.389 nan 8.250 nan 0.000 0.478 22 S N 3.995 119.688 115.700 -0.012 0.000 2.537 22 S HA 0.081 4.551 4.470 0.000 0.000 0.286 22 S C 0.163 174.747 174.600 -0.027 0.000 1.299 22 S CA -0.145 58.043 58.200 -0.020 0.000 1.067 22 S CB 0.217 63.408 63.200 -0.015 0.000 0.864 22 S HN 0.678 nan 8.310 nan 0.000 0.494 23 K N 3.124 123.497 120.400 -0.045 0.000 2.397 23 K HA 0.276 4.596 4.320 0.000 0.000 0.202 23 K C -0.872 175.662 176.600 -0.111 0.000 1.022 23 K CA -0.020 56.224 56.287 -0.071 0.000 1.141 23 K CB 0.675 33.129 32.500 -0.077 0.000 0.857 23 K HN 0.363 nan 8.250 nan 0.000 0.514 24 V N 2.183 122.061 119.914 -0.061 0.000 2.637 24 V HA 0.143 4.263 4.120 0.000 0.000 0.274 24 V C -2.751 173.389 176.094 0.077 0.000 1.004 24 V CA -1.185 61.108 62.300 -0.012 0.000 0.894 24 V CB 1.877 33.698 31.823 -0.003 0.000 1.046 24 V HN -0.012 nan 8.190 nan 0.000 0.467 25 P HA 0.283 nan 4.420 nan 0.000 0.220 25 P C 0.740 177.874 177.300 -0.276 0.000 1.806 25 P CA 0.085 63.101 63.100 -0.140 0.000 0.976 25 P CB 0.626 32.170 31.700 -0.260 0.000 1.952 26 A N 1.613 124.369 122.820 -0.106 0.000 2.278 26 A HA 0.207 4.527 4.320 0.000 0.000 0.212 26 A C 0.672 178.165 177.584 -0.152 0.000 1.213 26 A CA -0.042 51.901 52.037 -0.157 0.000 0.840 26 A CB -0.847 18.127 19.000 -0.044 0.000 0.866 26 A HN 0.413 nan 8.150 nan 0.000 0.489 27 L N -2.174 118.947 121.223 -0.170 0.000 0.592 27 L HA -0.281 4.059 4.340 0.000 0.000 0.356 27 L C 0.606 177.446 176.870 -0.050 0.000 0.995 27 L CA 1.534 56.310 54.840 -0.106 0.000 1.223 27 L CB -0.787 41.221 42.059 -0.085 0.000 0.013 27 L HN 0.667 nan 8.230 nan 0.000 0.094 28 K N 1.784 122.170 120.400 -0.023 0.000 2.905 28 K HA -0.228 4.092 4.320 0.000 0.000 0.256 28 K C 1.072 177.661 176.600 -0.018 0.000 1.008 28 K CA 1.364 57.645 56.287 -0.010 0.000 0.752 28 K CB -2.085 30.415 32.500 -0.000 0.000 1.216 28 K HN 1.909 nan 8.250 nan 0.000 0.479 29 G N -0.382 108.401 108.800 -0.029 0.000 2.269 29 G HA2 -0.335 3.625 3.960 0.000 0.000 0.277 29 G HA3 -0.335 3.625 3.960 0.000 0.000 0.277 29 G C 0.333 175.206 174.900 -0.044 0.000 1.008 29 G CA 0.521 45.599 45.100 -0.035 0.000 0.774 29 G HN 0.880 nan 8.290 nan 0.000 0.511 30 A N -0.039 122.758 122.820 -0.039 0.000 2.531 30 A HA 0.535 4.855 4.320 0.000 0.000 0.236 30 A C 0.089 177.615 177.584 -0.097 0.000 1.062 30 A CA 0.168 52.185 52.037 -0.034 0.000 0.760 30 A CB 0.450 19.448 19.000 -0.004 0.000 0.995 30 A HN 0.200 nan 8.150 nan 0.000 0.501 31 P HA 0.070 nan 4.420 nan 0.000 0.218 31 P C -0.331 176.492 177.300 -0.795 0.000 1.152 31 P CA 1.092 63.921 63.100 -0.451 0.000 0.826 31 P CB 0.108 31.583 31.700 -0.374 0.000 0.790 32 F N -1.977 117.984 119.950 0.018 0.000 2.613 32 F HA 0.677 5.204 4.527 -0.000 0.000 0.314 32 F C 0.268 176.078 175.800 0.017 0.000 1.075 32 F CA -1.022 56.991 58.000 0.022 0.000 0.945 32 F CB 1.747 40.759 39.000 0.021 0.000 1.310 32 F HN -0.486 nan 8.300 nan 0.000 0.467 33 R N 1.311 121.932 120.500 0.202 0.000 2.566 33 R HA 0.634 4.974 4.340 0.000 0.000 0.271 33 R C -1.540 174.827 176.300 0.113 0.000 1.071 33 R CA -0.982 55.179 56.100 0.102 0.000 0.915 33 R CB 1.623 31.918 30.300 -0.007 0.000 1.228 33 R HN 0.806 nan 8.270 nan 0.000 0.449 34 R N 1.513 122.079 120.500 0.109 0.000 2.787 34 R HA 0.936 5.276 4.340 0.000 0.000 0.271 34 R C -0.421 175.893 176.300 0.022 0.000 0.993 34 R CA -0.571 55.595 56.100 0.109 0.000 0.993 34 R CB 1.846 32.239 30.300 0.155 0.000 1.155 34 R HN 0.677 nan 8.270 nan 0.000 0.486 35 G N -0.036 108.769 108.800 0.009 0.000 2.619 35 G HA2 0.474 4.434 3.960 0.000 0.000 0.305 35 G HA3 0.474 4.434 3.960 0.000 0.000 0.305 35 G C -1.633 173.263 174.900 -0.008 0.000 1.330 35 G CA -0.767 44.327 45.100 -0.010 0.000 0.789 35 G HN 0.451 nan 8.290 nan 0.000 0.487 36 V N -0.373 119.544 119.914 0.005 0.000 2.630 36 V HA 0.458 4.578 4.120 0.000 0.000 0.305 36 V C 0.487 176.607 176.094 0.044 0.000 1.046 36 V CA -0.775 61.542 62.300 0.028 0.000 0.934 36 V CB 1.186 33.034 31.823 0.042 0.000 1.003 36 V HN 1.007 nan 8.190 nan 0.000 0.451 37 C N 2.369 121.700 119.300 0.051 0.000 2.580 37 C HA 0.549 5.009 4.460 0.000 0.000 0.371 37 C C 1.634 176.641 174.990 0.029 0.000 1.308 37 C CA -0.137 58.902 59.018 0.034 0.000 2.428 37 C CB 0.362 28.117 27.740 0.026 0.000 2.529 37 C HN 1.036 nan 8.230 nan 0.000 0.657 38 T N -0.291 114.268 114.554 0.008 0.000 3.280 38 T HA 0.196 4.546 4.350 0.000 0.000 0.256 38 T C 0.115 174.796 174.700 -0.031 0.000 0.995 38 T CA 0.367 62.464 62.100 -0.005 0.000 1.144 38 T CB 0.191 69.068 68.868 0.015 0.000 1.140 38 T HN 0.515 nan 8.240 nan 0.000 0.423 39 V N 1.599 121.507 119.914 -0.011 0.000 2.962 39 V HA 0.639 4.759 4.120 0.000 0.000 0.313 39 V C -0.969 175.127 176.094 0.004 0.000 1.099 39 V CA -0.795 61.500 62.300 -0.009 0.000 0.971 39 V CB 2.504 34.328 31.823 0.001 0.000 1.028 39 V HN 0.094 nan 8.190 nan 0.000 0.430 40 V N 3.315 123.236 119.914 0.012 0.000 2.320 40 V HA 0.380 4.500 4.120 0.000 0.000 0.257 40 V C 0.185 176.302 176.094 0.039 0.000 0.996 40 V CA -0.399 61.922 62.300 0.035 0.000 0.928 40 V CB 0.676 32.548 31.823 0.082 0.000 1.169 40 V HN 0.848 nan 8.190 nan 0.000 0.475 41 R N 1.149 121.664 120.500 0.026 0.000 2.500 41 R HA 0.475 4.815 4.340 0.000 0.000 0.275 41 R C 0.135 176.456 176.300 0.034 0.000 1.051 41 R CA -0.215 55.902 56.100 0.029 0.000 1.088 41 R CB 1.383 31.697 30.300 0.023 0.000 1.063 41 R HN 0.455 nan 8.270 nan 0.000 0.511 42 T N 3.413 117.991 114.554 0.040 0.000 2.832 42 T HA 0.313 4.663 4.350 0.000 0.000 0.313 42 T C -0.592 174.135 174.700 0.044 0.000 1.035 42 T CA -0.603 61.525 62.100 0.047 0.000 0.950 42 T CB 0.085 68.983 68.868 0.050 0.000 0.984 42 T HN 0.294 nan 8.240 nan 0.000 0.486 43 V N 5.778 125.724 119.914 0.052 0.000 2.644 43 V HA 0.511 4.631 4.120 0.000 0.000 0.295 43 V C 1.176 177.293 176.094 0.038 0.000 1.053 43 V CA -0.821 61.504 62.300 0.041 0.000 0.987 43 V CB 1.517 33.364 31.823 0.041 0.000 1.006 43 V HN 0.996 nan 8.190 nan 0.000 0.472 44 T N 2.837 117.405 114.554 0.023 0.000 2.918 44 T HA 0.634 4.984 4.350 0.000 0.000 0.283 44 T C -2.269 172.432 174.700 0.002 0.000 1.001 44 T CA -1.588 60.522 62.100 0.016 0.000 1.041 44 T CB 1.996 70.872 68.868 0.013 0.000 1.028 44 T HN 0.594 nan 8.240 nan 0.000 0.511 45 P HA 0.468 nan 4.420 nan 0.000 0.304 45 P C -0.892 176.399 177.300 -0.015 0.000 1.310 45 P CA -0.819 62.269 63.100 -0.021 0.000 0.796 45 P CB 1.425 33.108 31.700 -0.028 0.000 1.297 46 K N -1.095 119.293 120.400 -0.020 0.000 2.270 46 K HA 0.391 4.711 4.320 0.000 0.000 0.248 46 K C 0.783 177.375 176.600 -0.013 0.000 1.076 46 K CA -0.769 55.509 56.287 -0.015 0.000 0.957 46 K CB 0.127 32.617 32.500 -0.016 0.000 1.400 46 K HN 0.173 nan 8.250 nan 0.000 0.573 47 K N 0.006 120.399 120.400 -0.011 0.000 8.712 47 K HA -0.241 4.079 4.320 0.000 0.000 0.470 47 K C -1.380 175.216 176.600 -0.007 0.000 0.547 47 K CA 2.607 58.888 56.287 -0.009 0.000 1.579 47 K CB -2.203 30.290 32.500 -0.012 0.000 0.837 47 K HN 0.855 nan 8.250 nan 0.000 1.053 48 P HA 0.292 nan 4.420 nan 0.000 0.302 48 P C -1.148 176.150 177.300 -0.004 0.000 1.455 48 P CA -0.029 63.068 63.100 -0.005 0.000 1.200 48 P CB 0.431 32.128 31.700 -0.005 0.000 1.586 49 N N -0.473 118.223 118.700 -0.006 0.000 2.362 49 N HA 0.468 5.208 4.740 0.000 0.000 0.299 49 N C -1.001 174.509 175.510 -0.000 0.000 1.170 49 N CA -0.643 52.405 53.050 -0.003 0.000 0.825 49 N CB 1.471 39.953 38.487 -0.009 0.000 1.299 49 N HN -0.246 nan 8.380 nan 0.000 0.502 50 S N 0.600 116.303 115.700 0.005 0.000 2.385 50 S HA 0.617 5.087 4.470 0.000 0.000 0.191 50 S C -1.515 173.096 174.600 0.017 0.000 1.196 50 S CA -0.439 57.767 58.200 0.010 0.000 1.178 50 S CB 0.025 63.231 63.200 0.010 0.000 1.258 50 S HN 0.690 nan 8.310 nan 0.000 0.430 51 A N 3.489 126.322 122.820 0.021 0.000 2.483 51 A HA 0.838 5.158 4.320 0.000 0.000 0.286 51 A C -1.063 176.547 177.584 0.043 0.000 1.207 51 A CA -0.613 51.445 52.037 0.036 0.000 0.764 51 A CB 0.983 20.010 19.000 0.044 0.000 1.341 51 A HN 0.617 nan 8.150 nan 0.000 0.428 52 L N 1.469 122.727 121.223 0.058 0.000 2.843 52 L HA 0.266 4.606 4.340 0.000 0.000 0.234 52 L C -0.133 176.794 176.870 0.095 0.000 1.264 52 L CA -0.359 54.519 54.840 0.063 0.000 1.052 52 L CB -0.451 41.641 42.059 0.054 0.000 1.372 52 L HN 0.677 nan 8.230 nan 0.000 0.466 53 R N 1.247 121.820 120.500 0.123 0.000 2.549 53 R HA -0.086 4.254 4.340 0.000 0.000 0.336 53 R C 0.091 176.517 176.300 0.210 0.000 0.891 53 R CA 0.311 56.565 56.100 0.257 0.000 1.102 53 R CB -0.333 30.086 30.300 0.198 0.000 0.899 53 R HN 0.066 nan 8.270 nan 0.000 0.407 54 K N 2.109 122.572 120.400 0.105 0.000 2.383 54 K HA 0.215 4.535 4.320 0.000 0.000 0.286 54 K C -0.211 176.298 176.600 -0.151 0.000 1.051 54 K CA 0.002 56.240 56.287 -0.081 0.000 0.974 54 K CB 0.669 33.029 32.500 -0.234 0.000 0.968 54 K HN 0.257 nan 8.250 nan 0.000 0.475 55 V N 0.406 120.281 119.914 -0.064 0.000 3.119 55 V HA 0.924 5.044 4.120 0.000 0.000 0.311 55 V C -0.901 175.162 176.094 -0.051 0.000 1.259 55 V CA -1.244 61.034 62.300 -0.037 0.000 1.067 55 V CB 2.101 33.955 31.823 0.052 0.000 1.123 55 V HN 0.703 nan 8.190 nan 0.000 0.463 56 A N 0.615 123.423 122.820 -0.020 0.000 2.555 56 A HA 0.663 4.983 4.320 0.000 0.000 0.297 56 A C -1.243 176.350 177.584 0.015 0.000 1.060 56 A CA -0.773 51.261 52.037 -0.006 0.000 0.710 56 A CB 1.549 20.537 19.000 -0.020 0.000 1.282 56 A HN 0.540 nan 8.150 nan 0.000 0.399 57 K N 1.199 121.610 120.400 0.018 0.000 2.276 57 K HA 0.534 4.854 4.320 0.000 0.000 0.283 57 K C -0.698 175.917 176.600 0.024 0.000 1.044 57 K CA -0.163 56.139 56.287 0.026 0.000 0.944 57 K CB 1.512 34.026 32.500 0.023 0.000 1.012 57 K HN 0.471 nan 8.250 nan 0.000 0.472 58 V N 3.110 123.039 119.914 0.026 0.000 2.577 58 V HA 0.306 4.426 4.120 0.000 0.000 0.303 58 V C -0.043 176.062 176.094 0.018 0.000 1.042 58 V CA -1.010 61.302 62.300 0.019 0.000 0.872 58 V CB 1.861 33.688 31.823 0.008 0.000 0.998 58 V HN 0.669 nan 8.190 nan 0.000 0.423 59 R N 5.155 125.668 120.500 0.022 0.000 2.408 59 R HA 0.434 4.774 4.340 0.000 0.000 0.308 59 R C -0.602 175.707 176.300 0.016 0.000 1.210 59 R CA -0.535 55.579 56.100 0.023 0.000 1.115 59 R CB 0.101 30.415 30.300 0.024 0.000 1.127 59 R HN 0.529 nan 8.270 nan 0.000 0.523 60 L N 2.921 124.154 121.223 0.017 0.000 2.473 60 L HA 0.060 4.400 4.340 0.000 0.000 0.268 60 L C 2.047 178.930 176.870 0.022 0.000 1.215 60 L CA 0.501 55.345 54.840 0.007 0.000 0.823 60 L CB 0.603 42.649 42.059 -0.022 0.000 1.099 60 L HN 0.776 nan 8.230 nan 0.000 0.483 61 T N -2.740 111.821 114.554 0.012 0.000 2.995 61 T HA -0.113 4.237 4.350 0.000 0.000 0.269 61 T C 1.539 176.261 174.700 0.037 0.000 1.091 61 T CA 0.977 63.087 62.100 0.015 0.000 1.128 61 T CB -0.228 68.644 68.868 0.007 0.000 0.891 61 T HN 0.648 nan 8.240 nan 0.000 0.492 62 S N 0.295 116.023 115.700 0.046 0.000 2.595 62 S HA 0.312 4.782 4.470 0.000 0.000 0.235 62 S C 2.029 176.744 174.600 0.192 0.000 0.974 62 S CA 0.619 58.869 58.200 0.083 0.000 0.942 62 S CB -1.075 62.133 63.200 0.012 0.000 0.766 62 S HN 1.274 nan 8.310 nan 0.000 0.536 63 G N -0.194 108.687 108.800 0.133 0.000 2.336 63 G HA2 -0.294 3.666 3.960 0.000 0.000 0.233 63 G HA3 -0.294 3.666 3.960 0.000 0.000 0.233 63 G C -0.031 174.925 174.900 0.093 0.000 1.053 63 G CA 0.150 45.308 45.100 0.098 0.000 0.625 63 G HN 0.538 nan 8.290 nan 0.000 0.511 64 Y N 1.319 121.603 120.300 -0.026 0.000 2.397 64 Y HA 0.519 5.069 4.550 0.000 0.000 0.335 64 Y C 0.869 176.749 175.900 -0.034 0.000 1.213 64 Y CA 0.144 58.227 58.100 -0.027 0.000 1.391 64 Y CB 0.741 39.178 38.460 -0.039 0.000 1.293 64 Y HN 0.170 nan 8.280 nan 0.000 0.557 65 E N 1.600 121.866 120.200 0.109 0.000 2.916 65 E HA 0.331 4.681 4.350 0.000 0.000 0.217 65 E C -0.890 175.756 176.600 0.078 0.000 1.100 65 E CA -0.357 56.080 56.400 0.062 0.000 0.891 65 E CB 0.403 30.120 29.700 0.028 0.000 1.311 65 E HN 0.444 nan 8.360 nan 0.000 0.421 66 V N -1.324 118.638 119.914 0.081 0.000 3.406 66 V HA 0.666 4.786 4.120 0.000 0.000 0.305 66 V C 0.361 176.508 176.094 0.089 0.000 1.136 66 V CA -0.728 61.638 62.300 0.109 0.000 1.011 66 V CB 1.781 33.702 31.823 0.164 0.000 1.221 66 V HN 0.310 nan 8.190 nan 0.000 0.454 67 T N -0.010 114.626 114.554 0.137 0.000 2.925 67 T HA 0.812 5.162 4.350 0.000 0.000 0.285 67 T C -0.442 174.350 174.700 0.153 0.000 1.021 67 T CA 0.195 62.361 62.100 0.110 0.000 1.042 67 T CB 1.041 69.960 68.868 0.084 0.000 1.037 67 T HN 1.795 nan 8.240 nan 0.000 0.481 68 A N 2.943 125.820 122.820 0.095 0.000 2.539 68 A HA 0.659 4.979 4.320 0.000 0.000 0.296 68 A C -1.820 175.784 177.584 0.034 0.000 1.073 68 A CA -0.726 51.363 52.037 0.087 0.000 0.700 68 A CB 1.138 20.190 19.000 0.088 0.000 1.296 68 A HN 0.858 nan 8.150 nan 0.000 0.405 69 Y N 1.189 121.358 120.300 -0.219 0.000 2.301 69 Y HA 0.634 5.184 4.550 -0.000 0.000 0.325 69 Y C -0.157 175.610 175.900 -0.222 0.000 1.203 69 Y CA -0.796 57.140 58.100 -0.273 0.000 1.255 69 Y CB 0.878 39.065 38.460 -0.454 0.000 1.232 69 Y HN 0.495 nan 8.280 nan 0.000 0.501 70 I N 8.561 128.609 120.570 -0.870 0.000 2.337 70 I HA 0.299 4.469 4.170 0.000 0.000 0.285 70 I C -2.305 173.280 176.117 -0.886 0.000 1.041 70 I CA -2.016 58.863 61.300 -0.701 0.000 1.199 70 I CB 0.708 38.295 38.000 -0.690 0.000 1.370 70 I HN 0.422 nan 8.210 nan 0.000 0.470 71 P HA 0.422 nan 4.420 nan 0.000 0.276 71 P C 0.144 177.347 177.300 -0.162 0.000 1.244 71 P CA 0.319 63.264 63.100 -0.259 0.000 0.801 71 P CB 1.520 33.133 31.700 -0.145 0.000 1.006 72 G N 1.413 110.233 108.800 0.033 0.000 2.515 72 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 72 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 72 G C 0.294 175.272 174.900 0.130 0.000 1.274 72 G CA -0.376 44.837 45.100 0.190 0.000 0.874 72 G HN 0.358 nan 8.290 nan 0.000 0.631 73 E N -0.384 119.900 120.200 0.140 0.000 2.208 73 E HA 0.332 4.682 4.350 0.000 0.000 0.193 73 E C 1.505 178.158 176.600 0.088 0.000 0.988 73 E CA 1.936 58.394 56.400 0.097 0.000 0.828 73 E CB 0.071 29.815 29.700 0.074 0.000 0.763 73 E HN 1.279 nan 8.360 nan 0.000 0.478 74 G N -0.939 107.921 108.800 0.101 0.000 2.677 74 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 74 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 74 G C -1.424 173.574 174.900 0.164 0.000 1.435 74 G CA -0.665 44.505 45.100 0.117 0.000 0.826 74 G HN 0.155 nan 8.290 nan 0.000 0.491 75 H N -0.966 118.094 119.070 -0.016 0.000 2.960 75 H HA 0.542 5.098 4.556 0.000 0.000 0.338 75 H C -1.216 174.104 175.328 -0.013 0.000 1.261 75 H CA -0.975 55.061 56.048 -0.020 0.000 1.136 75 H CB 1.858 31.594 29.762 -0.044 0.000 1.875 75 H HN 0.533 nan 8.280 nan 0.000 0.550 76 N N 1.356 120.041 118.700 -0.025 0.000 2.599 76 N HA 0.190 4.930 4.740 0.000 0.000 0.309 76 N C -1.126 174.385 175.510 0.002 0.000 1.743 76 N CA -0.319 52.682 53.050 -0.081 0.000 0.918 76 N CB 0.232 38.707 38.487 -0.021 0.000 1.339 76 N HN 0.416 nan 8.380 nan 0.000 0.493 77 L N 0.469 121.741 121.223 0.081 0.000 2.296 77 L HA 0.425 4.765 4.340 0.000 0.000 0.286 77 L C 0.520 177.429 176.870 0.066 0.000 1.023 77 L CA -0.467 54.461 54.840 0.146 0.000 0.812 77 L CB 1.703 43.924 42.059 0.271 0.000 1.223 77 L HN 0.085 nan 8.230 nan 0.000 0.421 78 Q N 1.043 120.859 119.800 0.028 0.000 2.823 78 Q HA 0.192 4.532 4.340 0.000 0.000 0.230 78 Q C 0.572 176.549 176.000 -0.040 0.000 1.026 78 Q CA -0.707 55.090 55.803 -0.011 0.000 0.940 78 Q CB 1.432 30.158 28.738 -0.021 0.000 1.382 78 Q HN 0.600 nan 8.270 nan 0.000 0.502 79 E N -0.100 120.027 120.200 -0.122 0.000 2.106 79 E HA -0.178 4.172 4.350 0.000 0.000 0.192 79 E C 0.378 176.793 176.600 -0.308 0.000 0.984 79 E CA 1.263 57.507 56.400 -0.259 0.000 0.806 79 E CB 0.158 29.599 29.700 -0.433 0.000 0.750 79 E HN 0.470 nan 8.360 nan 0.000 0.458 80 H N -1.069 118.006 119.070 0.009 0.000 2.512 80 H HA 0.279 4.835 4.556 0.000 0.000 0.276 80 H C 1.445 176.774 175.328 0.002 0.000 1.126 80 H CA -0.220 55.829 56.048 0.002 0.000 1.060 80 H CB 0.850 30.610 29.762 -0.004 0.000 1.646 80 H HN -0.009 nan 8.280 nan 0.000 0.571 81 S N 0.387 116.141 115.700 0.091 0.000 2.389 81 S HA -0.150 4.320 4.470 0.000 0.000 0.229 81 S C 0.424 175.061 174.600 0.062 0.000 1.048 81 S CA 1.439 59.682 58.200 0.072 0.000 1.117 81 S CB 0.069 63.308 63.200 0.066 0.000 1.020 81 S HN 0.299 nan 8.310 nan 0.000 0.430 82 V N -0.953 118.993 119.914 0.053 0.000 3.306 82 V HA 0.008 4.128 4.120 0.000 0.000 0.476 82 V C -0.596 175.554 176.094 0.092 0.000 0.682 82 V CA 0.226 62.534 62.300 0.014 0.000 2.018 82 V CB -0.913 30.868 31.823 -0.069 0.000 2.473 82 V HN 0.471 nan 8.190 nan 0.000 0.500 83 V N 4.796 124.788 119.914 0.129 0.000 3.307 83 V HA 0.763 4.883 4.120 0.000 0.000 0.283 83 V C -1.842 174.475 176.094 0.371 0.000 1.618 83 V CA -0.100 62.387 62.300 0.311 0.000 1.052 83 V CB 2.223 34.140 31.823 0.157 0.000 1.200 83 V HN 1.373 nan 8.190 nan 0.000 0.468 84 L N 3.253 124.675 121.223 0.331 0.000 2.322 84 L HA 0.702 5.042 4.340 0.000 0.000 0.281 84 L C -0.775 176.192 176.870 0.162 0.000 1.014 84 L CA -0.351 54.634 54.840 0.241 0.000 0.815 84 L CB 1.379 43.493 42.059 0.092 0.000 1.247 84 L HN 0.674 nan 8.230 nan 0.000 0.421 85 I N 4.859 125.533 120.570 0.173 0.000 2.437 85 I HA 0.349 4.519 4.170 0.000 0.000 0.298 85 I C 0.860 177.144 176.117 0.279 0.000 0.984 85 I CA -0.375 61.028 61.300 0.172 0.000 1.214 85 I CB 1.875 39.908 38.000 0.055 0.000 1.365 85 I HN 0.782 nan 8.210 nan 0.000 0.469 86 R N 4.266 124.950 120.500 0.307 0.000 2.191 86 R HA 0.409 4.749 4.340 0.000 0.000 0.196 86 R C 0.469 176.846 176.300 0.129 0.000 0.991 86 R CA 0.444 56.702 56.100 0.264 0.000 1.075 86 R CB 0.397 30.920 30.300 0.372 0.000 1.040 86 R HN 0.741 nan 8.270 nan 0.000 0.526 87 G N -0.234 108.725 108.800 0.266 0.000 3.421 87 G HA2 0.280 4.240 3.960 0.000 0.000 0.686 87 G HA3 0.280 4.240 3.960 0.000 0.000 0.686 87 G C -0.254 174.720 174.900 0.122 0.000 1.056 87 G CA -0.575 44.681 45.100 0.262 0.000 0.891 87 G HN 0.755 nan 8.290 nan 0.000 0.514 88 G N 2.355 111.245 108.800 0.150 0.000 1.984 88 G HA2 0.713 4.673 3.960 0.000 0.000 0.313 88 G HA3 0.713 4.673 3.960 0.000 0.000 0.313 88 G C 0.079 175.068 174.900 0.148 0.000 1.632 88 G CA 0.196 45.363 45.100 0.112 0.000 0.963 88 G HN 1.558 nan 8.290 nan 0.000 0.595 89 R N 0.164 120.650 120.500 -0.024 0.000 2.973 89 R HA 0.289 4.629 4.340 0.000 0.000 0.277 89 R C -0.084 176.215 176.300 -0.002 0.000 1.000 89 R CA 0.154 56.218 56.100 -0.061 0.000 1.175 89 R CB 0.326 30.576 30.300 -0.084 0.000 1.113 89 R HN 0.337 nan 8.270 nan 0.000 0.495 90 V N 0.074 119.943 119.914 -0.074 0.000 3.432 90 V HA 0.034 4.154 4.120 0.000 0.000 0.298 90 V C 1.076 177.102 176.094 -0.114 0.000 1.464 90 V CA 0.553 62.779 62.300 -0.123 0.000 1.046 90 V CB -0.447 31.207 31.823 -0.281 0.000 0.887 90 V HN 1.037 nan 8.190 nan 0.000 0.441 91 K N 0.744 121.095 120.400 -0.082 0.000 8.070 91 K HA -0.327 3.993 4.320 0.000 0.000 0.487 91 K C 0.913 177.471 176.600 -0.069 0.000 0.363 91 K CA 2.435 58.682 56.287 -0.067 0.000 1.957 91 K CB -1.593 30.873 32.500 -0.057 0.000 0.676 91 K HN 0.374 nan 8.250 nan 0.000 0.908 92 D N -0.047 120.300 120.400 -0.089 0.000 2.348 92 D HA 0.174 4.814 4.640 0.000 0.000 0.211 92 D C 0.064 176.317 176.300 -0.079 0.000 0.998 92 D CA 0.701 54.654 54.000 -0.077 0.000 0.873 92 D CB 0.233 40.985 40.800 -0.080 0.000 0.925 92 D HN 0.366 nan 8.370 nan 0.000 0.524 93 L N 1.978 123.140 121.223 -0.102 0.000 2.360 93 L HA 0.332 4.672 4.340 0.000 0.000 0.265 93 L C -2.361 174.475 176.870 -0.058 0.000 1.066 93 L CA -1.758 53.033 54.840 -0.081 0.000 0.929 93 L CB 1.183 43.174 42.059 -0.114 0.000 1.306 93 L HN -0.382 nan 8.230 nan 0.000 0.434 94 P HA 0.084 nan 4.420 nan 0.000 0.262 94 P C 0.868 178.158 177.300 -0.017 0.000 1.199 94 P CA 0.724 63.807 63.100 -0.029 0.000 0.763 94 P CB 1.023 32.711 31.700 -0.020 0.000 0.790 95 G N 1.806 110.597 108.800 -0.016 0.000 2.697 95 G HA2 -0.183 3.777 3.960 0.000 0.000 0.200 95 G HA3 -0.183 3.777 3.960 0.000 0.000 0.200 95 G C -0.128 174.778 174.900 0.011 0.000 1.106 95 G CA -0.338 44.765 45.100 0.006 0.000 0.748 95 G HN 0.472 nan 8.290 nan 0.000 0.503 96 V N 2.364 122.271 119.914 -0.012 0.000 2.470 96 V HA 0.552 4.672 4.120 0.000 0.000 0.276 96 V C 0.917 176.970 176.094 -0.069 0.000 1.040 96 V CA 0.406 62.700 62.300 -0.011 0.000 1.008 96 V CB 0.948 32.745 31.823 -0.042 0.000 0.990 96 V HN 0.476 nan 8.190 nan 0.000 0.477 97 R N 3.814 124.256 120.500 -0.097 0.000 2.599 97 R HA 0.393 4.733 4.340 0.000 0.000 0.451 97 R C -1.365 174.557 176.300 -0.630 0.000 0.988 97 R CA -0.258 55.640 56.100 -0.336 0.000 1.085 97 R CB 0.594 30.635 30.300 -0.432 0.000 1.452 97 R HN 0.718 nan 8.270 nan 0.000 0.596 98 Y N -1.339 118.977 120.300 0.026 0.000 2.624 98 Y HA 0.348 4.898 4.550 0.000 0.000 0.334 98 Y C -0.403 175.531 175.900 0.057 0.000 1.155 98 Y CA -1.130 57.011 58.100 0.067 0.000 1.046 98 Y CB 1.559 40.042 38.460 0.039 0.000 1.316 98 Y HN 0.004 nan 8.280 nan 0.000 0.457 99 H N 1.015 120.215 119.070 0.217 0.000 2.569 99 H HA 0.637 5.193 4.556 0.000 0.000 0.357 99 H C -0.839 174.561 175.328 0.120 0.000 1.153 99 H CA -0.668 55.471 56.048 0.151 0.000 1.193 99 H CB 1.466 31.292 29.762 0.107 0.000 1.602 99 H HN 0.431 nan 8.280 nan 0.000 0.523 100 I N 2.329 122.987 120.570 0.147 0.000 2.396 100 I HA 0.144 4.314 4.170 0.000 0.000 0.292 100 I C -0.291 175.872 176.117 0.076 0.000 0.999 100 I CA -0.781 60.569 61.300 0.082 0.000 1.310 100 I CB 1.213 39.211 38.000 -0.004 0.000 1.404 100 I HN 0.177 nan 8.210 nan 0.000 0.496 101 V N 7.297 127.247 119.914 0.060 0.000 2.353 101 V HA 0.236 4.356 4.120 0.000 0.000 0.264 101 V C 0.654 176.722 176.094 -0.045 0.000 1.049 101 V CA -0.673 61.629 62.300 0.004 0.000 0.896 101 V CB 0.072 31.870 31.823 -0.042 0.000 1.025 101 V HN 0.670 nan 8.190 nan 0.000 0.475 102 R N 3.274 123.746 120.500 -0.046 0.000 2.679 102 R HA 0.382 4.722 4.340 0.000 0.000 0.268 102 R C 1.398 177.669 176.300 -0.048 0.000 1.044 102 R CA 0.593 56.672 56.100 -0.035 0.000 1.105 102 R CB 0.232 30.520 30.300 -0.020 0.000 0.989 102 R HN 1.019 nan 8.270 nan 0.000 0.447 103 G N 0.455 109.230 108.800 -0.040 0.000 2.217 103 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 103 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 103 G C -0.041 174.785 174.900 -0.123 0.000 0.990 103 G CA 0.000 45.064 45.100 -0.060 0.000 0.627 103 G HN 0.427 nan 8.290 nan 0.000 0.522 104 V N 1.502 121.312 119.914 -0.174 0.000 2.398 104 V HA 0.700 4.820 4.120 0.000 0.000 0.286 104 V C 0.821 176.771 176.094 -0.239 0.000 1.026 104 V CA -0.379 61.700 62.300 -0.369 0.000 0.868 104 V CB 0.204 31.701 31.823 -0.542 0.000 0.982 104 V HN 0.584 nan 8.190 nan 0.000 0.443 105 Y N 1.603 121.891 120.300 -0.020 0.000 2.930 105 Y HA -0.329 4.221 4.550 0.000 0.000 0.460 105 Y C 1.343 177.243 175.900 0.001 0.000 1.220 105 Y CA 0.345 58.440 58.100 -0.008 0.000 2.375 105 Y CB -0.754 37.703 38.460 -0.005 0.000 1.258 105 Y HN 0.626 nan 8.280 nan 0.000 0.628 106 D N 0.651 121.177 120.400 0.210 0.000 2.421 106 D HA 0.065 4.705 4.640 0.000 0.000 0.223 106 D C 0.279 176.633 176.300 0.091 0.000 0.979 106 D CA 1.436 55.504 54.000 0.113 0.000 0.959 106 D CB -0.538 40.314 40.800 0.086 0.000 0.874 106 D HN 0.620 nan 8.370 nan 0.000 0.513 107 A N 0.181 123.058 122.820 0.096 0.000 2.252 107 A HA 0.661 4.981 4.320 0.000 0.000 0.309 107 A C 0.482 178.090 177.584 0.040 0.000 1.285 107 A CA -0.482 51.596 52.037 0.067 0.000 0.900 107 A CB 0.724 19.759 19.000 0.059 0.000 1.157 107 A HN 0.131 nan 8.150 nan 0.000 0.536 108 A N 2.427 125.272 122.820 0.042 0.000 2.249 108 A HA 0.756 5.076 4.320 0.000 0.000 0.281 108 A C 0.927 178.531 177.584 0.032 0.000 1.127 108 A CA 0.187 52.242 52.037 0.030 0.000 0.833 108 A CB -0.065 18.952 19.000 0.029 0.000 1.140 108 A HN 1.440 nan 8.150 nan 0.000 0.502 109 G N -1.859 106.960 108.800 0.032 0.000 2.525 109 G HA2 0.489 4.449 3.960 0.000 0.000 0.287 109 G HA3 0.489 4.449 3.960 0.000 0.000 0.287 109 G C -0.719 174.221 174.900 0.066 0.000 1.350 109 G CA -0.355 44.774 45.100 0.048 0.000 1.039 109 G HN 0.855 nan 8.290 nan 0.000 0.513 110 V N 0.865 120.836 119.914 0.095 0.000 2.364 110 V HA 0.253 4.373 4.120 0.000 0.000 0.272 110 V C 0.158 176.285 176.094 0.055 0.000 1.036 110 V CA -0.672 61.686 62.300 0.097 0.000 0.880 110 V CB 0.745 32.668 31.823 0.168 0.000 0.991 110 V HN 0.557 nan 8.190 nan 0.000 0.460 111 K N 3.526 123.949 120.400 0.039 0.000 2.270 111 K HA 0.349 4.669 4.320 0.000 0.000 0.276 111 K C -0.081 176.526 176.600 0.012 0.000 1.023 111 K CA -0.267 56.032 56.287 0.020 0.000 0.955 111 K CB 0.380 32.889 32.500 0.016 0.000 0.975 111 K HN 0.723 nan 8.250 nan 0.000 0.471 112 D N 0.532 120.932 120.400 0.001 0.000 3.103 112 D HA -0.142 4.498 4.640 0.000 0.000 0.211 112 D C -0.625 175.661 176.300 -0.022 0.000 1.100 112 D CA 0.727 54.723 54.000 -0.007 0.000 0.961 112 D CB -0.475 40.323 40.800 -0.002 0.000 1.093 112 D HN 0.354 nan 8.370 nan 0.000 0.427 113 R N 0.910 121.393 120.500 -0.029 0.000 2.202 113 R HA 0.285 4.625 4.340 0.000 0.000 0.334 113 R C 1.322 177.585 176.300 -0.061 0.000 1.036 113 R CA -0.006 56.054 56.100 -0.068 0.000 0.878 113 R CB 0.747 31.001 30.300 -0.078 0.000 1.067 113 R HN 0.197 nan 8.270 nan 0.000 0.457 114 K N 1.614 121.973 120.400 -0.068 0.000 2.436 114 K HA 0.147 4.467 4.320 0.000 0.000 0.198 114 K C 0.871 177.435 176.600 -0.060 0.000 1.174 114 K CA -0.243 56.013 56.287 -0.051 0.000 0.951 114 K CB 0.699 33.177 32.500 -0.037 0.000 1.040 114 K HN 0.209 nan 8.250 nan 0.000 0.536 115 K N 1.753 122.101 120.400 -0.086 0.000 2.916 115 K HA 0.160 4.480 4.320 0.000 0.000 0.183 115 K C 0.579 177.118 176.600 -0.101 0.000 1.138 115 K CA 0.213 56.449 56.287 -0.086 0.000 1.346 115 K CB -0.454 31.989 32.500 -0.096 0.000 1.866 115 K HN -0.133 nan 8.250 nan 0.000 0.503 116 S N 1.654 117.274 115.700 -0.133 0.000 2.544 116 S HA 0.023 4.493 4.470 0.000 0.000 0.290 116 S C 0.956 175.470 174.600 -0.144 0.000 1.276 116 S CA 0.345 58.478 58.200 -0.111 0.000 1.075 116 S CB 0.281 63.416 63.200 -0.108 0.000 0.849 116 S HN 0.296 nan 8.310 nan 0.000 0.494 117 R N 1.111 121.595 120.500 -0.027 0.000 2.591 117 R HA 0.138 4.478 4.340 0.000 0.000 0.288 117 R C 2.023 178.372 176.300 0.082 0.000 0.947 117 R CA 0.094 56.206 56.100 0.020 0.000 1.085 117 R CB -0.291 30.005 30.300 -0.005 0.000 1.618 117 R HN 0.562 nan 8.270 nan 0.000 0.524 118 S N 1.357 117.099 115.700 0.071 0.000 2.370 118 S HA -0.045 4.425 4.470 0.000 0.000 0.226 118 S C 0.612 175.272 174.600 0.100 0.000 1.033 118 S CA 1.366 59.604 58.200 0.063 0.000 1.011 118 S CB 0.136 63.365 63.200 0.049 0.000 0.852 118 S HN 0.149 nan 8.310 nan 0.000 0.457 119 K N -0.534 119.977 120.400 0.186 0.000 2.098 119 K HA 0.360 4.680 4.320 0.000 0.000 0.261 119 K C -0.261 176.615 176.600 0.461 0.000 0.987 119 K CA -0.341 56.087 56.287 0.235 0.000 0.916 119 K CB 0.490 33.169 32.500 0.298 0.000 1.039 119 K HN 0.269 nan 8.250 nan 0.000 0.455 120 Y N -0.566 119.741 120.300 0.011 0.000 4.766 120 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 120 Y C 0.814 176.712 175.900 -0.003 0.000 0.965 120 Y CA 0.918 59.024 58.100 0.010 0.000 1.738 120 Y CB -2.169 36.299 38.460 0.013 0.000 1.062 120 Y HN 1.028 nan 8.280 nan 0.000 0.440 121 G N 1.864 110.742 108.800 0.129 0.000 2.220 121 G HA2 0.046 4.006 3.960 0.000 0.000 0.248 121 G HA3 0.046 4.006 3.960 0.000 0.000 0.248 121 G C 0.058 174.988 174.900 0.050 0.000 0.791 121 G CA 1.044 46.177 45.100 0.054 0.000 1.197 121 G HN 1.356 nan 8.290 nan 0.000 0.336 122 T N -0.650 113.933 114.554 0.048 0.000 2.928 122 T HA 0.651 5.001 4.350 0.000 0.000 0.296 122 T C -0.010 174.698 174.700 0.013 0.000 1.000 122 T CA -1.232 60.885 62.100 0.029 0.000 0.989 122 T CB 2.114 71.002 68.868 0.033 0.000 1.005 122 T HN 0.435 nan 8.240 nan 0.000 0.442 123 K N 1.957 122.361 120.400 0.005 0.000 2.380 123 K HA 0.175 4.495 4.320 0.000 0.000 0.267 123 K C 0.392 176.991 176.600 -0.002 0.000 0.990 123 K CA -0.648 55.639 56.287 -0.000 0.000 0.946 123 K CB 0.621 33.119 32.500 -0.002 0.000 0.937 123 K HN 0.814 nan 8.250 nan 0.000 0.491 124 K N 2.616 123.014 120.400 -0.003 0.000 2.511 124 K HA -0.023 4.297 4.320 0.000 0.000 0.280 124 K C -2.292 174.304 176.600 -0.006 0.000 1.008 124 K CA -0.592 55.692 56.287 -0.005 0.000 1.050 124 K CB -0.223 32.274 32.500 -0.005 0.000 0.889 124 K HN 0.222 nan 8.250 nan 0.000 0.484 125 P HA -0.039 nan 4.420 nan 0.000 0.259 125 P C -1.052 176.244 177.300 -0.005 0.000 1.211 125 P CA 0.274 63.370 63.100 -0.007 0.000 0.810 125 P CB 0.313 32.008 31.700 -0.009 0.000 0.815 126 K N 2.944 123.342 120.400 -0.004 0.000 3.245 126 K HA -0.051 4.269 4.320 0.000 0.000 0.285 126 K C 0.262 176.860 176.600 -0.004 0.000 1.156 126 K CA 0.345 56.630 56.287 -0.004 0.000 1.162 126 K CB -0.302 32.196 32.500 -0.003 0.000 1.365 126 K HN 0.500 nan 8.250 nan 0.000 0.316 127 E N 0.214 120.412 120.200 -0.004 0.000 2.463 127 E HA -0.026 4.324 4.350 0.000 0.000 0.191 127 E C 0.679 177.276 176.600 -0.004 0.000 1.083 127 E CA -0.034 56.363 56.400 -0.004 0.000 0.872 127 E CB 0.345 30.042 29.700 -0.005 0.000 0.966 127 E HN 0.293 nan 8.360 nan 0.000 0.491 128 A N 1.304 124.122 122.820 -0.003 0.000 2.840 128 A HA 0.481 4.801 4.320 0.000 0.000 0.269 128 A C 0.905 178.488 177.584 -0.003 0.000 1.439 128 A CA 0.003 52.038 52.037 -0.003 0.000 1.083 128 A CB -0.219 18.779 19.000 -0.003 0.000 1.019 128 A HN 0.201 nan 8.150 nan 0.000 0.607 129 A N -0.479 122.339 122.820 -0.002 0.000 3.105 129 A HA 0.671 4.991 4.320 0.000 0.000 0.297 129 A C 0.269 177.852 177.584 -0.002 0.000 0.977 129 A CA 0.611 52.647 52.037 -0.002 0.000 1.020 129 A CB -0.264 18.735 19.000 -0.002 0.000 1.098 129 A HN 1.189 nan 8.150 nan 0.000 0.497 130 K N 0.000 120.399 120.400 -0.002 0.000 2.780 130 K HA 0.000 4.320 4.320 0.000 0.000 0.191 130 K CA 0.000 nan 56.287 nan 0.000 0.838 130 K CB 0.000 nan 32.500 nan 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543