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 1igf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFTFS RCAMSWVRQT PEKRLEWVAG DATA SEQUENCE ISGGSYTFYP DTVKGRFIIS RNNARNTLSL QLRSEDTAIY YcTRYSSDPF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.038 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 2 V N 2.605 122.443 119.914 -0.127 0.000 2.612 2 V HA 0.645 4.764 4.120 -0.001 0.000 0.301 2 V C -0.496 175.573 176.094 -0.041 0.000 1.046 2 V CA -0.390 61.858 62.300 -0.086 0.000 0.946 2 V CB 1.795 33.335 31.823 -0.472 0.000 1.003 2 V HN 0.740 nan 8.190 nan 0.000 0.459 3 Q N 3.267 123.115 119.800 0.079 0.000 2.305 3 Q HA 0.591 4.930 4.340 -0.001 0.000 0.271 3 Q C -1.936 174.138 176.000 0.124 0.000 1.046 3 Q CA -0.486 55.361 55.803 0.073 0.000 0.798 3 Q CB 1.917 30.679 28.738 0.040 0.000 1.286 3 Q HN 0.458 nan 8.270 nan 0.000 0.435 4 L N 3.802 125.096 121.223 0.118 0.000 2.372 4 L HA 0.588 4.927 4.340 -0.001 0.000 0.274 4 L C -1.222 175.702 176.870 0.090 0.000 0.988 4 L CA -0.628 54.281 54.840 0.115 0.000 0.833 4 L CB 1.693 43.817 42.059 0.109 0.000 1.236 4 L HN 0.468 nan 8.230 nan 0.000 0.410 5 V N 3.425 123.380 119.914 0.068 0.000 2.378 5 V HA 0.425 4.544 4.120 -0.001 0.000 0.288 5 V C 0.009 176.156 176.094 0.087 0.000 1.016 5 V CA -0.745 61.598 62.300 0.073 0.000 0.840 5 V CB 2.118 33.968 31.823 0.046 0.000 0.994 5 V HN 0.664 nan 8.190 nan 0.000 0.431 6 E N 2.275 122.549 120.200 0.122 0.000 2.250 6 E HA 0.831 5.180 4.350 -0.001 0.000 0.265 6 E C -0.611 176.073 176.600 0.139 0.000 1.033 6 E CA -0.392 56.120 56.400 0.187 0.000 0.888 6 E CB 1.627 31.493 29.700 0.277 0.000 1.151 6 E HN 0.731 nan 8.360 nan 0.000 0.412 7 S N -0.627 115.161 115.700 0.147 0.000 2.535 7 S HA 0.706 5.175 4.470 -0.001 0.000 0.272 7 S C 0.250 174.874 174.600 0.039 0.000 1.149 7 S CA -0.459 57.784 58.200 0.072 0.000 0.888 7 S CB 1.802 65.034 63.200 0.053 0.000 1.110 7 S HN 0.785 nan 8.310 nan 0.000 0.463 8 G N 1.090 109.886 108.800 -0.007 0.000 3.033 8 G HA2 0.049 4.008 3.960 -0.001 0.000 0.196 8 G HA3 0.049 4.008 3.960 -0.001 0.000 0.196 8 G C 0.481 175.330 174.900 -0.085 0.000 1.078 8 G CA -0.084 44.981 45.100 -0.058 0.000 0.805 8 G HN 1.314 nan 8.290 nan 0.000 0.472 9 G N 0.539 109.296 108.800 -0.073 0.000 2.484 9 G HA2 0.439 4.399 3.960 -0.001 0.000 0.235 9 G HA3 0.439 4.399 3.960 -0.001 0.000 0.235 9 G C -0.386 174.483 174.900 -0.050 0.000 1.282 9 G CA 1.271 46.328 45.100 -0.073 0.000 0.857 9 G HN 0.612 nan 8.290 nan 0.000 0.571 10 D N 0.104 120.475 120.400 -0.049 0.000 2.779 10 D HA 0.203 4.842 4.640 -0.001 0.000 0.331 10 D C -1.366 174.923 176.300 -0.017 0.000 1.331 10 D CA -0.721 53.258 54.000 -0.035 0.000 0.866 10 D CB 1.663 42.437 40.800 -0.042 0.000 1.409 10 D HN 0.307 nan 8.370 nan 0.000 0.486 11 L N 1.584 122.809 121.223 0.002 0.000 2.305 11 L HA 0.531 4.870 4.340 -0.001 0.000 0.281 11 L C -1.163 175.731 176.870 0.041 0.000 1.085 11 L CA -0.049 54.817 54.840 0.042 0.000 0.813 11 L CB 1.006 43.117 42.059 0.087 0.000 1.157 11 L HN 0.200 nan 8.230 nan 0.000 0.436 12 V N 4.831 124.772 119.914 0.046 0.000 2.709 12 V HA 0.453 4.572 4.120 -0.001 0.000 0.308 12 V C -0.148 175.975 176.094 0.049 0.000 1.062 12 V CA -1.122 61.194 62.300 0.027 0.000 0.901 12 V CB 1.920 33.737 31.823 -0.010 0.000 1.003 12 V HN 0.677 nan 8.190 nan 0.000 0.425 13 K N 3.805 124.228 120.400 0.037 0.000 2.295 13 K HA 0.245 4.564 4.320 -0.001 0.000 0.270 13 K C -1.878 174.738 176.600 0.027 0.000 1.011 13 K CA -1.366 54.942 56.287 0.035 0.000 0.953 13 K CB 0.685 33.198 32.500 0.022 0.000 0.956 13 K HN 0.353 nan 8.250 nan 0.000 0.477 14 P HA -0.135 nan 4.420 nan 0.000 0.238 14 P C 0.444 177.758 177.300 0.024 0.000 1.175 14 P CA 0.883 64.002 63.100 0.031 0.000 0.757 14 P CB 0.136 31.854 31.700 0.030 0.000 0.839 15 G N -2.080 106.729 108.800 0.015 0.000 3.104 15 G HA2 0.231 4.190 3.960 -0.001 0.000 0.237 15 G HA3 0.231 4.190 3.960 -0.001 0.000 0.237 15 G C 0.764 175.666 174.900 0.003 0.000 1.035 15 G CA 0.159 45.266 45.100 0.011 0.000 0.844 15 G HN 0.365 nan 8.290 nan 0.000 0.531 16 G N 0.313 109.112 108.800 -0.002 0.000 2.712 16 G HA2 0.416 4.375 3.960 -0.001 0.000 0.258 16 G HA3 0.416 4.375 3.960 -0.001 0.000 0.258 16 G C -0.338 174.541 174.900 -0.035 0.000 1.241 16 G CA 0.225 45.315 45.100 -0.017 0.000 0.923 16 G HN 0.276 nan 8.290 nan 0.000 0.548 17 S N -1.282 114.387 115.700 -0.052 0.000 2.541 17 S HA 0.633 5.102 4.470 -0.001 0.000 0.280 17 S C -1.261 173.274 174.600 -0.108 0.000 1.112 17 S CA -0.419 57.732 58.200 -0.082 0.000 0.925 17 S CB 1.907 65.069 63.200 -0.064 0.000 1.067 17 S HN 0.629 nan 8.310 nan 0.000 0.479 18 L N 2.232 123.355 121.223 -0.166 0.000 2.513 18 L HA 0.546 4.886 4.340 -0.001 0.000 0.261 18 L C -1.189 175.530 176.870 -0.252 0.000 0.945 18 L CA -0.317 54.410 54.840 -0.190 0.000 0.848 18 L CB 1.885 43.818 42.059 -0.209 0.000 1.334 18 L HN 0.658 nan 8.230 nan 0.000 0.407 19 K N 5.410 125.684 120.400 -0.209 0.000 2.263 19 K HA 0.566 4.886 4.320 -0.001 0.000 0.272 19 K C -1.180 175.269 176.600 -0.251 0.000 1.033 19 K CA -0.545 55.605 56.287 -0.230 0.000 0.884 19 K CB 0.699 33.115 32.500 -0.140 0.000 1.107 19 K HN 0.671 nan 8.250 nan 0.000 0.460 20 L N 1.811 122.802 121.223 -0.387 0.000 2.439 20 L HA 0.390 4.729 4.340 -0.001 0.000 0.259 20 L C 0.359 177.110 176.870 -0.197 0.000 1.129 20 L CA -0.546 54.073 54.840 -0.368 0.000 0.803 20 L CB 1.543 43.183 42.059 -0.700 0.000 1.161 20 L HN 0.669 nan 8.230 nan 0.000 0.462 21 S N -0.236 115.481 115.700 0.028 0.000 2.556 21 S HA 0.572 5.041 4.470 -0.001 0.000 0.271 21 S C -1.468 173.369 174.600 0.395 0.000 1.135 21 S CA -0.583 57.748 58.200 0.219 0.000 0.858 21 S CB 1.802 65.061 63.200 0.098 0.000 1.114 21 S HN 0.775 nan 8.310 nan 0.000 0.468 22 c N 2.954 121.774 118.600 0.367 0.000 2.797 22 c HA 0.953 5.523 4.570 -0.001 0.000 0.306 22 c C -0.597 173.550 174.090 0.096 0.000 1.207 22 c CA 0.098 56.553 56.329 0.209 0.000 1.507 22 c CB 0.474 43.008 42.510 0.040 0.000 2.028 22 c HN 1.226 nan 8.230 nan 0.000 0.475 23 A N 3.211 126.045 122.820 0.025 0.000 2.371 23 A HA 0.950 5.269 4.320 -0.001 0.000 0.311 23 A C -0.395 177.129 177.584 -0.099 0.000 1.068 23 A CA 0.148 52.139 52.037 -0.075 0.000 0.744 23 A CB 1.331 20.288 19.000 -0.071 0.000 1.239 23 A HN 2.111 nan 8.150 nan 0.000 0.435 24 A N 0.914 123.579 122.820 -0.257 0.000 2.350 24 A HA 0.973 5.293 4.320 -0.001 0.000 0.318 24 A C -0.022 177.358 177.584 -0.340 0.000 1.132 24 A CA -0.536 51.390 52.037 -0.185 0.000 0.811 24 A CB 1.554 20.503 19.000 -0.084 0.000 1.313 24 A HN 1.404 nan 8.150 nan 0.000 0.454 25 S N -2.127 113.418 115.700 -0.258 0.000 2.578 25 S HA 0.593 5.062 4.470 -0.001 0.000 0.272 25 S C 0.419 174.954 174.600 -0.109 0.000 1.145 25 S CA 0.615 58.666 58.200 -0.248 0.000 0.835 25 S CB 1.442 64.563 63.200 -0.131 0.000 1.104 25 S HN 2.608 nan 8.310 nan 0.000 0.458 26 G N 1.009 109.745 108.800 -0.106 0.000 2.268 26 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.240 26 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.240 26 G C -0.117 174.839 174.900 0.092 0.000 1.010 26 G CA 0.667 45.775 45.100 0.013 0.000 0.618 26 G HN 1.346 nan 8.290 nan 0.000 0.516 27 F N -0.238 119.710 119.950 -0.003 0.000 2.639 27 F HA 0.793 5.319 4.527 -0.002 0.000 0.339 27 F C 0.368 176.211 175.800 0.073 0.000 1.071 27 F CA -0.833 57.184 58.000 0.028 0.000 0.994 27 F CB 0.534 39.554 39.000 0.033 0.000 1.341 27 F HN -0.026 nan 8.300 nan 0.000 0.498 28 T N 2.339 117.033 114.554 0.234 0.000 3.455 28 T HA 0.064 4.413 4.350 -0.001 0.000 0.286 28 T C 0.840 175.681 174.700 0.236 0.000 1.157 28 T CA -0.097 62.092 62.100 0.149 0.000 1.090 28 T CB -0.866 68.089 68.868 0.146 0.000 1.112 28 T HN 0.563 nan 8.240 nan 0.000 0.779 29 F N 3.257 123.137 119.950 -0.118 0.000 2.082 29 F HA -0.295 4.231 4.527 -0.002 0.000 0.298 29 F C 2.321 178.208 175.800 0.145 0.000 1.091 29 F CA 2.113 60.100 58.000 -0.022 0.000 1.230 29 F CB -0.681 38.223 39.000 -0.160 0.000 0.983 29 F HN 0.483 nan 8.300 nan 0.000 0.485 30 S N 0.115 115.865 115.700 0.084 0.000 2.402 30 S HA -0.133 4.336 4.470 -0.001 0.000 0.229 30 S C 1.878 176.476 174.600 -0.002 0.000 1.021 30 S CA 0.961 59.145 58.200 -0.027 0.000 0.974 30 S CB -0.478 62.742 63.200 0.033 0.000 0.800 30 S HN 0.428 nan 8.310 nan 0.000 0.484 31 R N -0.079 120.459 120.500 0.064 0.000 2.193 31 R HA 0.064 4.403 4.340 -0.001 0.000 0.229 31 R C 0.050 176.381 176.300 0.051 0.000 1.110 31 R CA 0.448 56.584 56.100 0.060 0.000 0.988 31 R CB -0.461 29.891 30.300 0.087 0.000 0.871 31 R HN 0.333 nan 8.270 nan 0.000 0.458 32 C N 0.796 120.136 119.300 0.066 0.000 2.382 32 C HA 0.642 5.101 4.460 -0.001 0.000 0.327 32 C C 0.605 175.587 174.990 -0.012 0.000 1.250 32 C CA -1.143 57.907 59.018 0.055 0.000 1.707 32 C CB 1.235 29.054 27.740 0.132 0.000 2.272 32 C HN 0.435 nan 8.230 nan 0.000 0.506 33 A N 5.104 127.933 122.820 0.014 0.000 2.304 33 A HA 0.837 5.156 4.320 -0.001 0.000 0.271 33 A C -0.198 177.505 177.584 0.199 0.000 1.091 33 A CA -0.038 52.010 52.037 0.017 0.000 0.812 33 A CB 0.379 19.300 19.000 -0.131 0.000 1.056 33 A HN 0.818 nan 8.150 nan 0.000 0.489 34 M N 0.166 119.905 119.600 0.231 0.000 2.755 34 M HA 0.660 5.139 4.480 -0.001 0.000 0.298 34 M C -0.182 176.360 176.300 0.402 0.000 1.251 34 M CA -0.396 55.064 55.300 0.266 0.000 0.817 34 M CB 1.675 34.336 32.600 0.101 0.000 1.760 34 M HN 0.751 nan 8.290 nan 0.000 0.473 35 S N -0.881 114.906 115.700 0.146 0.000 2.588 35 S HA 0.723 5.192 4.470 -0.001 0.000 0.269 35 S C -2.476 172.023 174.600 -0.169 0.000 1.157 35 S CA -0.556 57.742 58.200 0.163 0.000 0.824 35 S CB 1.255 64.614 63.200 0.264 0.000 1.126 35 S HN 0.561 nan 8.310 nan 0.000 0.464 36 W N 1.544 122.867 121.300 0.038 0.000 2.702 36 W HA 0.708 5.368 4.660 -0.001 0.000 0.331 36 W C -0.595 175.905 176.519 -0.032 0.000 1.049 36 W CA -0.492 56.871 57.345 0.030 0.000 1.230 36 W CB 1.786 31.314 29.460 0.113 0.000 1.408 36 W HN 0.461 nan 8.180 nan 0.000 0.492 37 V N 4.986 124.993 119.914 0.156 0.000 2.925 37 V HA 0.753 4.872 4.120 -0.001 0.000 0.311 37 V C -1.072 175.136 176.094 0.191 0.000 1.104 37 V CA -1.149 61.204 62.300 0.088 0.000 0.954 37 V CB 1.837 33.494 31.823 -0.276 0.000 1.022 37 V HN 0.658 nan 8.190 nan 0.000 0.427 38 R N 4.043 124.601 120.500 0.096 0.000 2.740 38 R HA 0.749 5.089 4.340 -0.001 0.000 0.282 38 R C -0.897 175.428 176.300 0.042 0.000 0.969 38 R CA -0.769 55.252 56.100 -0.131 0.000 0.918 38 R CB 1.806 31.786 30.300 -0.534 0.000 1.175 38 R HN 0.710 nan 8.270 nan 0.000 0.464 39 Q N 1.848 121.662 119.800 0.022 0.000 2.341 39 Q HA 0.269 4.608 4.340 -0.001 0.000 0.268 39 Q C -0.794 175.213 176.000 0.011 0.000 1.013 39 Q CA -0.641 55.223 55.803 0.101 0.000 0.798 39 Q CB 1.819 30.694 28.738 0.229 0.000 1.253 39 Q HN 0.859 nan 8.270 nan 0.000 0.457 40 T N 1.462 116.032 114.554 0.026 0.000 2.788 40 T HA 0.374 4.723 4.350 -0.001 0.000 0.280 40 T C -1.698 173.022 174.700 0.035 0.000 0.984 40 T CA -1.207 60.904 62.100 0.019 0.000 0.972 40 T CB 0.413 69.302 68.868 0.036 0.000 1.039 40 T HN 0.448 nan 8.240 nan 0.000 0.530 41 P HA -0.270 nan 4.420 nan 0.000 0.245 41 P C 0.568 177.898 177.300 0.051 0.000 0.756 41 P CA 1.763 64.895 63.100 0.053 0.000 1.075 41 P CB -0.070 31.666 31.700 0.060 0.000 0.774 42 E N -0.267 119.962 120.200 0.049 0.000 2.392 42 E HA 0.051 4.400 4.350 -0.001 0.000 0.307 42 E C -0.033 176.594 176.600 0.044 0.000 1.505 42 E CA -0.022 56.405 56.400 0.045 0.000 1.716 42 E CB -1.609 28.116 29.700 0.042 0.000 1.450 42 E HN 0.084 nan 8.360 nan 0.000 0.484 43 K N 0.488 120.915 120.400 0.046 0.000 2.927 43 K HA -0.305 4.014 4.320 -0.001 0.000 0.265 43 K C -0.046 176.588 176.600 0.057 0.000 1.037 43 K CA 0.695 57.011 56.287 0.049 0.000 0.783 43 K CB -0.831 31.691 32.500 0.036 0.000 1.211 43 K HN 0.384 nan 8.250 nan 0.000 0.470 44 R N 0.679 121.216 120.500 0.061 0.000 2.491 44 R HA 0.212 4.551 4.340 -0.001 0.000 0.283 44 R C 0.188 176.546 176.300 0.097 0.000 1.072 44 R CA -0.127 56.016 56.100 0.073 0.000 1.048 44 R CB 0.430 30.770 30.300 0.067 0.000 0.983 44 R HN 0.097 nan 8.270 nan 0.000 0.450 45 L N 4.106 125.403 121.223 0.124 0.000 2.259 45 L HA 0.252 4.591 4.340 -0.001 0.000 0.288 45 L C 0.019 177.003 176.870 0.191 0.000 1.051 45 L CA -0.084 54.863 54.840 0.179 0.000 0.824 45 L CB 1.094 43.289 42.059 0.227 0.000 1.206 45 L HN 0.472 nan 8.230 nan 0.000 0.429 46 E N 2.375 122.682 120.200 0.178 0.000 2.197 46 E HA 0.105 4.455 4.350 -0.001 0.000 0.281 46 E C -1.072 175.699 176.600 0.285 0.000 0.995 46 E CA -0.753 55.773 56.400 0.211 0.000 0.808 46 E CB 1.755 31.553 29.700 0.163 0.000 1.093 46 E HN 0.397 nan 8.360 nan 0.000 0.394 47 W N 4.071 125.464 121.300 0.155 0.000 2.190 47 W HA 0.180 4.840 4.660 -0.001 0.000 0.330 47 W C 0.219 176.862 176.519 0.206 0.000 1.299 47 W CA -0.065 57.388 57.345 0.179 0.000 1.215 47 W CB 0.823 30.437 29.460 0.256 0.000 1.147 47 W HN 0.314 nan 8.180 nan 0.000 0.563 48 V N 4.374 124.153 119.914 -0.225 0.000 3.480 48 V HA 0.562 4.681 4.120 -0.001 0.000 0.263 48 V C -0.101 175.660 176.094 -0.556 0.000 1.442 48 V CA 0.517 62.679 62.300 -0.230 0.000 1.053 48 V CB -0.199 31.740 31.823 0.193 0.000 0.846 48 V HN 0.925 nan 8.190 nan 0.000 0.440 49 A N -0.690 121.644 122.820 -0.809 0.000 2.518 49 A HA 0.719 5.039 4.320 -0.001 0.000 0.295 49 A C -0.301 177.229 177.584 -0.091 0.000 1.052 49 A CA 0.205 51.934 52.037 -0.513 0.000 0.824 49 A CB 0.734 19.765 19.000 0.052 0.000 1.325 49 A HN 0.728 nan 8.150 nan 0.000 0.394 50 G N 0.639 109.559 108.800 0.200 0.000 2.420 50 G HA2 0.714 4.673 3.960 -0.001 0.000 0.331 50 G HA3 0.714 4.673 3.960 -0.001 0.000 0.331 50 G C -0.562 174.586 174.900 0.413 0.000 1.168 50 G CA -0.395 45.079 45.100 0.623 0.000 0.936 50 G HN 1.231 nan 8.290 nan 0.000 0.479 51 I N -0.395 120.376 120.570 0.334 0.000 3.550 51 I HA 0.421 4.590 4.170 -0.001 0.000 0.307 51 I C 1.018 177.236 176.117 0.170 0.000 1.178 51 I CA -0.840 60.602 61.300 0.237 0.000 1.001 51 I CB 1.838 39.929 38.000 0.151 0.000 1.360 51 I HN 0.445 nan 8.210 nan 0.000 0.477 52 S N 0.324 116.013 115.700 -0.018 0.000 2.439 52 S HA 0.118 4.587 4.470 -0.001 0.000 0.224 52 S C 1.188 175.747 174.600 -0.068 0.000 1.029 52 S CA 0.713 58.877 58.200 -0.061 0.000 0.946 52 S CB 0.163 63.340 63.200 -0.039 0.000 0.797 52 S HN 0.829 nan 8.310 nan 0.000 0.504 53 G N 0.049 108.813 108.800 -0.060 0.000 3.337 53 G HA2 0.431 4.391 3.960 -0.001 0.000 0.246 53 G HA3 0.431 4.391 3.960 -0.001 0.000 0.246 53 G C 0.939 175.787 174.900 -0.087 0.000 1.131 53 G CA 0.113 45.170 45.100 -0.071 0.000 0.773 53 G HN 0.669 nan 8.290 nan 0.000 0.544 54 G N 0.415 109.170 108.800 -0.074 0.000 2.187 54 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.261 54 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.261 54 G C 1.423 176.245 174.900 -0.131 0.000 1.000 54 G CA 1.231 46.295 45.100 -0.059 0.000 0.718 54 G HN 0.794 nan 8.290 nan 0.000 0.519 55 S N -1.182 114.360 115.700 -0.264 0.000 2.336 55 S HA 0.240 4.709 4.470 -0.001 0.000 0.216 55 S C 0.795 175.039 174.600 -0.593 0.000 1.032 55 S CA 1.032 58.936 58.200 -0.492 0.000 0.973 55 S CB 0.037 62.791 63.200 -0.743 0.000 0.888 55 S HN 0.509 nan 8.310 nan 0.000 0.455 56 Y N 1.159 121.393 120.300 -0.111 0.000 2.409 56 Y HA 0.726 5.275 4.550 -0.002 0.000 0.339 56 Y C 0.251 175.932 175.900 -0.366 0.000 1.033 56 Y CA -0.960 56.956 58.100 -0.307 0.000 1.094 56 Y CB 1.436 39.653 38.460 -0.405 0.000 1.210 56 Y HN -0.085 nan 8.280 nan 0.000 0.456 57 T N 3.753 118.067 114.554 -0.398 0.000 2.912 57 T HA 0.673 5.022 4.350 -0.001 0.000 0.299 57 T C -1.478 172.942 174.700 -0.467 0.000 1.052 57 T CA -0.720 61.211 62.100 -0.282 0.000 0.996 57 T CB 0.569 69.400 68.868 -0.062 0.000 1.070 57 T HN 0.328 nan 8.240 nan 0.000 0.465 58 F N 2.258 122.068 119.950 -0.234 0.000 2.546 58 F HA 0.756 5.282 4.527 -0.002 0.000 0.320 58 F C -0.781 174.683 175.800 -0.560 0.000 1.076 58 F CA -0.815 57.121 58.000 -0.107 0.000 0.928 58 F CB 1.661 40.816 39.000 0.257 0.000 1.189 58 F HN 0.468 nan 8.300 nan 0.000 0.465 59 Y N 0.520 120.988 120.300 0.280 0.000 2.544 59 Y HA 0.515 5.064 4.550 -0.001 0.000 0.342 59 Y C -2.635 173.332 175.900 0.111 0.000 1.062 59 Y CA -2.494 55.602 58.100 -0.006 0.000 1.023 59 Y CB 1.710 40.159 38.460 -0.019 0.000 1.308 59 Y HN 0.312 nan 8.280 nan 0.000 0.457 60 P HA 0.226 nan 4.420 nan 0.000 0.277 60 P C -0.179 177.188 177.300 0.112 0.000 1.240 60 P CA -0.290 62.941 63.100 0.219 0.000 0.798 60 P CB 1.046 32.871 31.700 0.208 0.000 0.979 61 D N -0.092 120.366 120.400 0.096 0.000 2.228 61 D HA -0.136 4.503 4.640 -0.001 0.000 0.203 61 D C 1.424 177.706 176.300 -0.030 0.000 0.988 61 D CA 1.557 55.579 54.000 0.037 0.000 0.864 61 D CB -0.700 40.128 40.800 0.047 0.000 0.928 61 D HN 0.379 nan 8.370 nan 0.000 0.469 62 T N -0.552 113.977 114.554 -0.041 0.000 2.881 62 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 62 T C 1.889 176.433 174.700 -0.261 0.000 1.068 62 T CA 1.456 63.495 62.100 -0.102 0.000 1.131 62 T CB -0.008 68.824 68.868 -0.060 0.000 0.871 62 T HN 0.264 nan 8.240 nan 0.000 0.479 63 V N -2.667 117.038 119.914 -0.349 0.000 3.502 63 V HA 0.441 4.561 4.120 -0.001 0.000 0.288 63 V C 0.448 176.246 176.094 -0.495 0.000 1.461 63 V CA -0.658 61.209 62.300 -0.721 0.000 1.029 63 V CB -0.218 30.954 31.823 -1.086 0.000 0.843 63 V HN 0.087 nan 8.190 nan 0.000 0.438 64 K N 1.387 121.621 120.400 -0.276 0.000 2.447 64 K HA 0.418 4.737 4.320 -0.001 0.000 0.281 64 K C 1.402 177.845 176.600 -0.262 0.000 1.031 64 K CA 1.315 57.436 56.287 -0.277 0.000 1.019 64 K CB 0.328 32.789 32.500 -0.065 0.000 0.918 64 K HN 0.679 nan 8.250 nan 0.000 0.476 65 G N 4.384 112.984 108.800 -0.333 0.000 2.900 65 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.223 65 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.223 65 G C 0.779 175.589 174.900 -0.151 0.000 1.293 65 G CA 0.425 45.407 45.100 -0.197 0.000 0.792 65 G HN 0.750 nan 8.290 nan 0.000 0.527 66 R N -0.143 120.280 120.500 -0.128 0.000 2.310 66 R HA 0.510 4.849 4.340 -0.001 0.000 0.202 66 R C 0.075 176.523 176.300 0.247 0.000 0.933 66 R CA 0.450 56.560 56.100 0.017 0.000 1.054 66 R CB 0.064 30.387 30.300 0.039 0.000 0.985 66 R HN 0.301 nan 8.270 nan 0.000 0.489 67 F N 0.663 120.482 119.950 -0.217 0.000 2.551 67 F HA 0.533 5.059 4.527 -0.002 0.000 0.316 67 F C -0.305 175.350 175.800 -0.243 0.000 1.089 67 F CA -2.783 55.103 58.000 -0.189 0.000 0.915 67 F CB 1.490 40.414 39.000 -0.125 0.000 1.186 67 F HN -0.231 nan 8.300 nan 0.000 0.456 68 I N 3.078 123.694 120.570 0.076 0.000 2.569 68 I HA 0.493 4.662 4.170 -0.001 0.000 0.296 68 I C -0.573 175.673 176.117 0.215 0.000 1.028 68 I CA -0.554 60.809 61.300 0.105 0.000 1.082 68 I CB 2.195 40.220 38.000 0.043 0.000 1.264 68 I HN 0.526 nan 8.210 nan 0.000 0.429 69 I N 3.550 124.328 120.570 0.348 0.000 2.750 69 I HA 0.709 4.878 4.170 -0.001 0.000 0.308 69 I C -0.770 175.474 176.117 0.212 0.000 1.016 69 I CA 0.066 61.534 61.300 0.280 0.000 1.098 69 I CB 1.415 39.608 38.000 0.323 0.000 1.279 69 I HN 0.604 nan 8.210 nan 0.000 0.454 70 S N 3.951 119.775 115.700 0.205 0.000 2.550 70 S HA 0.560 5.029 4.470 -0.001 0.000 0.270 70 S C -1.450 173.263 174.600 0.189 0.000 1.145 70 S CA -0.877 57.417 58.200 0.157 0.000 0.852 70 S CB 1.889 65.162 63.200 0.122 0.000 1.119 70 S HN 0.698 nan 8.310 nan 0.000 0.465 71 R N 0.392 120.991 120.500 0.164 0.000 2.576 71 R HA 0.441 4.780 4.340 -0.001 0.000 0.283 71 R C -0.776 175.664 176.300 0.234 0.000 1.493 71 R CA -0.480 55.754 56.100 0.223 0.000 1.170 71 R CB -0.278 30.104 30.300 0.136 0.000 1.189 71 R HN 0.634 nan 8.270 nan 0.000 0.542 72 N N 1.970 120.809 118.700 0.232 0.000 2.601 72 N HA -0.109 4.630 4.740 -0.001 0.000 0.201 72 N C 0.597 176.214 175.510 0.178 0.000 1.355 72 N CA 0.161 53.307 53.050 0.159 0.000 0.880 72 N CB -0.092 38.456 38.487 0.101 0.000 1.071 72 N HN 0.764 nan 8.380 nan 0.000 0.454 73 N N -0.274 118.629 118.700 0.339 0.000 2.254 73 N HA -0.404 4.336 4.740 -0.001 0.000 0.171 73 N C 1.298 176.920 175.510 0.188 0.000 0.699 73 N CA 1.756 55.030 53.050 0.374 0.000 0.929 73 N CB -0.200 38.424 38.487 0.228 0.000 0.973 73 N HN 0.490 nan 8.380 nan 0.000 1.114 74 A N 0.155 123.034 122.820 0.099 0.000 1.840 74 A HA -0.015 4.304 4.320 -0.001 0.000 0.214 74 A C 1.926 179.516 177.584 0.009 0.000 1.198 74 A CA 1.405 53.470 52.037 0.047 0.000 0.608 74 A CB -0.275 18.744 19.000 0.032 0.000 0.839 74 A HN 0.335 nan 8.150 nan 0.000 0.443 75 R N -0.313 120.184 120.500 -0.006 0.000 2.319 75 R HA 0.123 4.462 4.340 -0.001 0.000 0.204 75 R C -0.168 176.046 176.300 -0.143 0.000 0.954 75 R CA 0.343 56.410 56.100 -0.055 0.000 1.066 75 R CB -0.464 29.816 30.300 -0.033 0.000 0.991 75 R HN 0.661 nan 8.270 nan 0.000 0.486 76 N N 0.239 118.811 118.700 -0.212 0.000 2.693 76 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 76 N C -0.622 174.429 175.510 -0.764 0.000 1.119 76 N CA 0.675 53.327 53.050 -0.664 0.000 0.717 76 N CB -0.559 37.541 38.487 -0.645 0.000 1.071 76 N HN 0.185 nan 8.380 nan 0.000 0.555 77 T N 0.719 115.101 114.554 -0.287 0.000 2.847 77 T HA 0.600 4.949 4.350 -0.001 0.000 0.279 77 T C 0.039 174.844 174.700 0.175 0.000 0.984 77 T CA -0.180 61.874 62.100 -0.076 0.000 0.988 77 T CB 1.817 70.691 68.868 0.010 0.000 1.040 77 T HN 0.263 nan 8.240 nan 0.000 0.528 78 L N 0.772 122.153 121.223 0.263 0.000 2.482 78 L HA 0.717 5.057 4.340 -0.001 0.000 0.263 78 L C -1.227 175.881 176.870 0.396 0.000 0.957 78 L CA -0.082 54.987 54.840 0.381 0.000 0.836 78 L CB 2.207 44.514 42.059 0.415 0.000 1.324 78 L HN 0.643 nan 8.230 nan 0.000 0.406 79 S N 3.789 119.728 115.700 0.399 0.000 2.588 79 S HA 0.800 5.269 4.470 -0.001 0.000 0.275 79 S C -1.773 172.931 174.600 0.173 0.000 1.130 79 S CA -0.537 57.840 58.200 0.294 0.000 0.855 79 S CB 1.917 65.195 63.200 0.130 0.000 1.116 79 S HN 0.730 nan 8.310 nan 0.000 0.472 80 L N 2.762 123.855 121.223 -0.217 0.000 2.372 80 L HA 0.529 4.868 4.340 -0.001 0.000 0.273 80 L C -0.838 175.797 176.870 -0.392 0.000 0.989 80 L CA -0.093 54.474 54.840 -0.454 0.000 0.841 80 L CB 1.428 42.724 42.059 -1.270 0.000 1.225 80 L HN 0.564 nan 8.230 nan 0.000 0.414 81 Q N 5.483 125.149 119.800 -0.222 0.000 2.278 81 Q HA 0.653 4.992 4.340 -0.001 0.000 0.257 81 Q C -1.761 174.088 176.000 -0.251 0.000 0.928 81 Q CA -0.352 55.330 55.803 -0.202 0.000 0.932 81 Q CB 1.383 30.066 28.738 -0.091 0.000 1.221 81 Q HN 0.779 nan 8.270 nan 0.000 0.434 82 L N 4.878 126.136 121.223 0.059 0.000 2.929 82 L HA 0.265 4.604 4.340 -0.001 0.000 0.246 82 L C -0.163 176.756 176.870 0.080 0.000 0.960 82 L CA -0.502 54.390 54.840 0.087 0.000 1.056 82 L CB 0.924 43.000 42.059 0.028 0.000 1.437 82 L HN 0.566 nan 8.230 nan 0.000 0.514 83 R N 0.079 120.635 120.500 0.093 0.000 2.637 83 R HA 0.308 4.647 4.340 -0.001 0.000 0.269 83 R C 1.152 177.505 176.300 0.089 0.000 1.089 83 R CA 0.063 56.207 56.100 0.074 0.000 1.177 83 R CB 0.563 30.899 30.300 0.060 0.000 1.091 83 R HN 0.603 nan 8.270 nan 0.000 0.540 84 S N 0.029 115.775 115.700 0.077 0.000 2.469 84 S HA -0.149 4.320 4.470 -0.001 0.000 0.238 84 S C 0.963 175.621 174.600 0.097 0.000 0.998 84 S CA 1.221 59.473 58.200 0.087 0.000 0.957 84 S CB -0.241 63.003 63.200 0.072 0.000 0.764 84 S HN 0.714 nan 8.310 nan 0.000 0.514 85 E N 1.580 121.835 120.200 0.092 0.000 2.515 85 E HA -0.014 4.335 4.350 -0.001 0.000 0.201 85 E C 0.915 177.596 176.600 0.135 0.000 1.071 85 E CA 0.804 57.261 56.400 0.095 0.000 0.880 85 E CB -0.191 29.555 29.700 0.077 0.000 0.828 85 E HN 0.641 nan 8.360 nan 0.000 0.540 86 D N 0.119 120.628 120.400 0.181 0.000 2.350 86 D HA -0.021 4.618 4.640 -0.001 0.000 0.213 86 D C -0.028 176.423 176.300 0.252 0.000 1.031 86 D CA 0.353 54.523 54.000 0.283 0.000 0.861 86 D CB 0.172 41.176 40.800 0.339 0.000 0.926 86 D HN 0.045 nan 8.370 nan 0.000 0.520 87 T N 1.865 116.516 114.554 0.162 0.000 2.758 87 T HA 0.384 4.733 4.350 -0.001 0.000 0.281 87 T C 0.326 175.076 174.700 0.083 0.000 0.963 87 T CA 0.058 62.237 62.100 0.133 0.000 1.201 87 T CB 0.666 69.604 68.868 0.116 0.000 0.906 87 T HN 0.189 nan 8.240 nan 0.000 0.528 88 A N 3.801 126.657 122.820 0.061 0.000 2.361 88 A HA 0.632 4.951 4.320 -0.001 0.000 0.297 88 A C -1.686 175.839 177.584 -0.099 0.000 1.036 88 A CA -0.978 51.016 52.037 -0.070 0.000 0.589 88 A CB 0.675 19.538 19.000 -0.229 0.000 1.418 88 A HN 0.664 nan 8.150 nan 0.000 0.539 89 I N 0.660 121.106 120.570 -0.206 0.000 2.378 89 I HA 0.453 4.622 4.170 -0.001 0.000 0.291 89 I C -1.387 174.511 176.117 -0.364 0.000 0.992 89 I CA -0.386 60.780 61.300 -0.224 0.000 1.154 89 I CB 1.275 39.113 38.000 -0.270 0.000 1.315 89 I HN 0.548 nan 8.210 nan 0.000 0.448 90 Y N 5.489 125.719 120.300 -0.116 0.000 2.328 90 Y HA 0.426 4.975 4.550 -0.002 0.000 0.337 90 Y C -0.700 175.294 175.900 0.157 0.000 1.008 90 Y CA -0.452 57.704 58.100 0.094 0.000 1.129 90 Y CB 1.012 39.555 38.460 0.139 0.000 1.185 90 Y HN 0.335 nan 8.280 nan 0.000 0.476 91 Y N 1.856 122.385 120.300 0.381 0.000 2.334 91 Y HA 0.308 4.857 4.550 -0.001 0.000 0.336 91 Y C 0.139 175.967 175.900 -0.119 0.000 0.960 91 Y CA -1.192 57.023 58.100 0.193 0.000 1.164 91 Y CB 1.138 39.740 38.460 0.237 0.000 1.155 91 Y HN 0.642 nan 8.280 nan 0.000 0.478 92 c N 4.243 122.708 118.600 -0.226 0.000 2.638 92 c HA 0.448 5.017 4.570 -0.001 0.000 0.410 92 c C 0.280 174.128 174.090 -0.403 0.000 1.404 92 c CA 0.351 56.258 56.329 -0.703 0.000 1.651 92 c CB -1.631 40.510 42.510 -0.616 0.000 2.495 92 c HN 0.875 nan 8.230 nan 0.000 0.606 93 T N 5.675 119.922 114.554 -0.512 0.000 2.908 93 T HA 0.641 4.990 4.350 -0.001 0.000 0.290 93 T C -0.637 173.888 174.700 -0.292 0.000 1.034 93 T CA -0.612 61.160 62.100 -0.547 0.000 1.010 93 T CB 1.459 69.690 68.868 -1.062 0.000 1.068 93 T HN 0.841 nan 8.240 nan 0.000 0.481 94 R N 0.742 121.125 120.500 -0.195 0.000 2.599 94 R HA 0.623 4.962 4.340 -0.001 0.000 0.295 94 R C -1.488 174.800 176.300 -0.019 0.000 0.963 94 R CA -0.732 55.332 56.100 -0.059 0.000 0.883 94 R CB 0.665 30.871 30.300 -0.158 0.000 1.171 94 R HN 0.535 nan 8.270 nan 0.000 0.450 95 Y N 1.074 121.383 120.300 0.016 0.000 2.299 95 Y HA 0.219 4.768 4.550 -0.002 0.000 0.335 95 Y C 1.123 176.994 175.900 -0.048 0.000 1.287 95 Y CA 0.305 58.395 58.100 -0.018 0.000 1.424 95 Y CB 1.144 39.569 38.460 -0.058 0.000 1.326 95 Y HN 0.866 nan 8.280 nan 0.000 0.567 96 S N -0.931 114.850 115.700 0.136 0.000 2.686 96 S HA 0.149 4.618 4.470 -0.001 0.000 0.270 96 S C 0.922 175.549 174.600 0.044 0.000 1.194 96 S CA -0.351 57.884 58.200 0.058 0.000 0.990 96 S CB 0.915 64.127 63.200 0.018 0.000 1.029 96 S HN 0.595 nan 8.310 nan 0.000 0.560 97 S N 0.233 115.946 115.700 0.022 0.000 2.493 97 S HA -0.042 4.427 4.470 -0.001 0.000 0.243 97 S C 0.339 174.931 174.600 -0.014 0.000 0.991 97 S CA 1.071 59.275 58.200 0.008 0.000 0.957 97 S CB -0.539 62.668 63.200 0.012 0.000 0.756 97 S HN 0.774 nan 8.310 nan 0.000 0.521 98 D N 2.030 122.417 120.400 -0.021 0.000 2.485 98 D HA 0.211 4.851 4.640 -0.001 0.000 0.256 98 D C -2.770 173.490 176.300 -0.067 0.000 1.141 98 D CA -2.492 51.480 54.000 -0.047 0.000 0.942 98 D CB 0.865 41.641 40.800 -0.041 0.000 1.003 98 D HN 0.083 nan 8.370 nan 0.000 0.507 99 P HA 0.115 nan 4.420 nan 0.000 0.269 99 P C -0.957 176.164 177.300 -0.298 0.000 1.263 99 P CA -0.119 62.843 63.100 -0.230 0.000 0.813 99 P CB -0.218 31.269 31.700 -0.355 0.000 0.868 100 F N 2.838 122.623 119.950 -0.275 0.000 2.508 100 F HA 0.307 4.833 4.527 -0.002 0.000 0.325 100 F C 1.145 176.828 175.800 -0.194 0.000 1.090 100 F CA -0.704 57.076 58.000 -0.366 0.000 0.945 100 F CB 1.612 40.306 39.000 -0.511 0.000 1.156 100 F HN 0.227 nan 8.300 nan 0.000 0.463 101 D N -0.354 120.030 120.400 -0.027 0.000 2.500 101 D HA 0.101 4.740 4.640 -0.001 0.000 0.217 101 D C -0.770 175.208 176.300 -0.536 0.000 1.159 101 D CA 0.154 54.041 54.000 -0.188 0.000 0.828 101 D CB -0.016 40.684 40.800 -0.168 0.000 1.039 101 D HN 0.369 nan 8.370 nan 0.000 0.512 102 Y N -0.378 119.946 120.300 0.038 0.000 2.401 102 Y HA 0.431 4.980 4.550 -0.002 0.000 0.330 102 Y C -1.301 174.619 175.900 0.034 0.000 1.071 102 Y CA -1.216 56.924 58.100 0.068 0.000 1.049 102 Y CB 1.264 39.696 38.460 -0.047 0.000 1.239 102 Y HN -0.226 nan 8.280 nan 0.000 0.437 103 W N 1.881 123.179 121.300 -0.005 0.000 2.606 103 W HA 0.728 5.386 4.660 -0.002 0.000 0.332 103 W C 0.533 177.061 176.519 0.014 0.000 1.052 103 W CA -1.126 56.163 57.345 -0.093 0.000 1.223 103 W CB 1.361 30.645 29.460 -0.294 0.000 1.383 103 W HN 0.679 nan 8.180 nan 0.000 0.524 104 G N 0.837 109.793 108.800 0.260 0.000 2.508 104 G HA2 0.167 4.126 3.960 -0.001 0.000 0.278 104 G HA3 0.167 4.126 3.960 -0.001 0.000 0.278 104 G C 0.314 175.409 174.900 0.325 0.000 1.389 104 G CA -0.165 45.075 45.100 0.232 0.000 1.050 104 G HN 0.454 nan 8.290 nan 0.000 0.522 105 Q N -0.802 119.153 119.800 0.260 0.000 2.123 105 Q HA 0.326 4.665 4.340 -0.001 0.000 0.199 105 Q C 1.239 177.426 176.000 0.313 0.000 0.966 105 Q CA 1.339 57.294 55.803 0.254 0.000 0.845 105 Q CB -0.164 28.662 28.738 0.148 0.000 0.907 105 Q HN 1.220 nan 8.270 nan 0.000 0.439 106 G N -0.796 108.141 108.800 0.228 0.000 2.617 106 G HA2 0.025 3.984 3.960 -0.001 0.000 0.686 106 G HA3 0.025 3.984 3.960 -0.001 0.000 0.686 106 G C -0.717 174.182 174.900 -0.001 0.000 1.214 106 G CA -0.570 44.477 45.100 -0.089 0.000 0.796 106 G HN 0.134 nan 8.290 nan 0.000 0.654 107 T N -0.343 114.226 114.554 0.024 0.000 2.900 107 T HA 0.854 5.203 4.350 -0.001 0.000 0.295 107 T C 0.261 174.991 174.700 0.049 0.000 1.044 107 T CA -0.113 62.021 62.100 0.056 0.000 0.995 107 T CB 1.974 70.896 68.868 0.090 0.000 1.072 107 T HN 1.586 nan 8.240 nan 0.000 0.473 108 T N 0.156 114.726 114.554 0.027 0.000 2.943 108 T HA 0.776 5.125 4.350 -0.001 0.000 0.284 108 T C -0.800 173.935 174.700 0.059 0.000 1.015 108 T CA -0.958 61.165 62.100 0.038 0.000 1.042 108 T CB 1.441 70.306 68.868 -0.006 0.000 1.055 108 T HN 0.574 nan 8.240 nan 0.000 0.500 109 L N 1.107 122.393 121.223 0.104 0.000 2.436 109 L HA 0.707 5.046 4.340 -0.001 0.000 0.268 109 L C -0.968 175.953 176.870 0.086 0.000 0.974 109 L CA -0.190 54.697 54.840 0.079 0.000 0.826 109 L CB 2.310 44.434 42.059 0.108 0.000 1.291 109 L HN 0.963 nan 8.230 nan 0.000 0.406 110 T N 3.893 118.483 114.554 0.060 0.000 2.848 110 T HA 0.622 4.971 4.350 -0.001 0.000 0.285 110 T C -0.917 173.846 174.700 0.104 0.000 0.995 110 T CA -0.477 61.675 62.100 0.086 0.000 0.970 110 T CB 1.761 70.660 68.868 0.051 0.000 0.976 110 T HN 0.329 nan 8.240 nan 0.000 0.441 111 V N 4.003 123.992 119.914 0.124 0.000 2.284 111 V HA 0.646 4.765 4.120 -0.001 0.000 0.274 111 V C -0.255 175.916 176.094 0.127 0.000 1.023 111 V CA -0.493 61.871 62.300 0.107 0.000 0.808 111 V CB 0.306 32.183 31.823 0.091 0.000 1.035 111 V HN 1.113 nan 8.190 nan 0.000 0.445 112 S N 1.479 117.267 115.700 0.146 0.000 2.550 112 S HA 0.384 4.853 4.470 -0.001 0.000 0.270 112 S C 0.839 175.480 174.600 0.069 0.000 1.145 112 S CA -0.061 58.203 58.200 0.108 0.000 0.852 112 S CB 1.760 65.040 63.200 0.134 0.000 1.119 112 S HN 0.538 nan 8.310 nan 0.000 0.465 113 S N 1.601 117.307 115.700 0.010 0.000 2.370 113 S HA 0.038 4.507 4.470 -0.001 0.000 0.226 113 S C 1.283 175.851 174.600 -0.053 0.000 1.033 113 S CA 0.630 58.821 58.200 -0.016 0.000 1.011 113 S CB -1.210 61.972 63.200 -0.031 0.000 0.852 113 S HN 1.643 nan 8.310 nan 0.000 0.457 114 A N 3.326 126.052 122.820 -0.155 0.000 2.598 114 A HA 0.158 4.477 4.320 -0.001 0.000 0.239 114 A C 0.577 178.028 177.584 -0.222 0.000 1.032 114 A CA -0.060 51.778 52.037 -0.332 0.000 0.760 114 A CB -0.291 18.213 19.000 -0.827 0.000 0.946 114 A HN 0.662 nan 8.150 nan 0.000 0.512 115 K N 2.356 122.674 120.400 -0.138 0.000 2.298 115 K HA 0.374 4.693 4.320 -0.001 0.000 0.280 115 K C 0.298 176.990 176.600 0.153 0.000 1.032 115 K CA 0.187 56.486 56.287 0.021 0.000 0.958 115 K CB 0.539 33.047 32.500 0.015 0.000 0.978 115 K HN 0.645 nan 8.250 nan 0.000 0.472 116 T N 1.544 116.261 114.554 0.271 0.000 2.908 116 T HA 0.026 4.375 4.350 -0.001 0.000 0.301 116 T C -0.459 174.410 174.700 0.282 0.000 1.019 116 T CA -0.017 62.306 62.100 0.371 0.000 1.152 116 T CB 0.043 69.061 68.868 0.251 0.000 0.966 116 T HN 0.622 nan 8.240 nan 0.000 0.540 117 T N 8.083 122.839 114.554 0.336 0.000 2.881 117 T HA 0.520 4.869 4.350 -0.001 0.000 0.291 117 T C -2.669 172.162 174.700 0.217 0.000 0.990 117 T CA -1.041 61.194 62.100 0.225 0.000 0.976 117 T CB 1.902 70.876 68.868 0.176 0.000 0.970 117 T HN 0.610 nan 8.240 nan 0.000 0.438 118 P HA 0.289 nan 4.420 nan 0.000 0.274 118 P C -2.634 174.667 177.300 0.001 0.000 1.231 118 P CA -1.491 61.691 63.100 0.136 0.000 0.790 118 P CB 0.068 31.852 31.700 0.141 0.000 0.951 119 P HA 0.142 nan 4.420 nan 0.000 0.274 119 P C -0.573 176.657 177.300 -0.117 0.000 1.256 119 P CA -0.166 62.869 63.100 -0.109 0.000 0.795 119 P CB 0.611 32.153 31.700 -0.264 0.000 1.038 120 S N -0.053 115.547 115.700 -0.168 0.000 2.519 120 S HA 0.407 4.876 4.470 -0.001 0.000 0.309 120 S C -0.364 173.848 174.600 -0.648 0.000 1.100 120 S CA -0.592 57.386 58.200 -0.370 0.000 1.059 120 S CB 0.989 64.018 63.200 -0.285 0.000 1.008 120 S HN 0.194 nan 8.310 nan 0.000 0.478 121 V N 4.415 123.957 119.914 -0.621 0.000 2.435 121 V HA 0.496 4.615 4.120 -0.001 0.000 0.290 121 V C -1.459 174.342 176.094 -0.489 0.000 1.030 121 V CA -0.575 61.464 62.300 -0.436 0.000 0.881 121 V CB 0.989 32.669 31.823 -0.239 0.000 0.983 121 V HN 0.805 nan 8.190 nan 0.000 0.445 122 Y N 5.646 125.959 120.300 0.022 0.000 2.338 122 Y HA 0.474 5.023 4.550 -0.002 0.000 0.333 122 Y C -2.200 173.730 175.900 0.049 0.000 0.968 122 Y CA -3.266 54.854 58.100 0.033 0.000 1.123 122 Y CB 1.937 40.421 38.460 0.039 0.000 1.165 122 Y HN 0.437 nan 8.280 nan 0.000 0.452 123 P HA 0.073 nan 4.420 nan 0.000 0.271 123 P C -0.744 176.653 177.300 0.161 0.000 1.220 123 P CA -0.106 63.092 63.100 0.162 0.000 0.768 123 P CB 1.455 33.232 31.700 0.127 0.000 0.848 124 L N 3.610 124.936 121.223 0.172 0.000 2.387 124 L HA 0.469 4.808 4.340 -0.001 0.000 0.259 124 L C 0.363 177.302 176.870 0.114 0.000 1.050 124 L CA -0.568 54.354 54.840 0.137 0.000 0.922 124 L CB 0.331 42.482 42.059 0.153 0.000 1.280 124 L HN 0.403 nan 8.230 nan 0.000 0.449 125 A N 5.227 128.099 122.820 0.087 0.000 2.306 125 A HA 0.844 5.164 4.320 -0.001 0.000 0.314 125 A C -2.194 175.418 177.584 0.046 0.000 1.164 125 A CA -1.081 50.997 52.037 0.067 0.000 0.822 125 A CB 0.021 19.057 19.000 0.060 0.000 1.130 125 A HN 0.477 nan 8.150 nan 0.000 0.496 126 P HA 0.290 nan 4.420 nan 0.000 0.271 126 P C 0.394 177.706 177.300 0.020 0.000 1.216 126 P CA 0.407 63.521 63.100 0.024 0.000 0.776 126 P CB 1.526 33.236 31.700 0.017 0.000 0.881 127 G N 0.806 109.615 108.800 0.015 0.000 2.467 127 G HA2 0.308 4.267 3.960 -0.001 0.000 0.178 127 G HA3 0.308 4.267 3.960 -0.001 0.000 0.178 127 G C -0.127 174.777 174.900 0.007 0.000 1.461 127 G CA 0.419 45.525 45.100 0.010 0.000 0.675 127 G HN 0.653 nan 8.290 nan 0.000 0.659 128 S N -0.888 114.815 115.700 0.005 0.000 3.460 128 S HA 0.135 4.604 4.470 -0.001 0.000 0.637 128 S C 0.246 174.846 174.600 0.001 0.000 2.505 128 S CA 0.432 58.634 58.200 0.002 0.000 2.686 128 S CB -1.348 61.853 63.200 0.003 0.000 0.330 128 S HN 1.919 nan 8.310 nan 0.000 1.795 129 A N 0.246 123.065 122.820 -0.000 0.000 2.392 129 A HA 1.039 5.358 4.320 -0.001 0.000 0.283 129 A C 0.437 178.021 177.584 -0.000 0.000 1.197 129 A CA 0.637 52.674 52.037 -0.001 0.000 0.895 129 A CB 0.608 19.607 19.000 -0.002 0.000 1.400 129 A HN 2.791 nan 8.150 nan 0.000 0.461 134 T N 1.945 116.500 114.554 0.001 0.000 3.097 134 T HA 0.575 4.924 4.350 -0.001 0.000 0.332 134 T C -1.649 173.051 174.700 -0.000 0.000 1.269 134 T CA -0.695 61.405 62.100 0.000 0.000 1.076 134 T CB 1.307 70.175 68.868 0.001 0.000 1.209 134 T HN 0.664 nan 8.240 nan 0.000 0.474 135 N N 0.912 119.612 118.700 -0.001 0.000 4.107 135 N HA 0.213 4.952 4.740 -0.001 0.000 0.213 135 N C 0.285 175.793 175.510 -0.003 0.000 1.216 135 N CA 0.169 53.218 53.050 -0.002 0.000 0.925 135 N CB 0.564 39.051 38.487 -0.001 0.000 1.541 135 N HN 0.565 nan 8.380 nan 0.000 0.524 136 S N 0.115 115.813 115.700 -0.003 0.000 4.158 136 S HA -0.303 4.166 4.470 -0.001 0.000 0.537 136 S C 0.323 174.919 174.600 -0.007 0.000 1.791 136 S CA 1.887 60.085 58.200 -0.005 0.000 4.169 136 S CB -1.187 62.011 63.200 -0.004 0.000 0.780 136 S HN 0.825 nan 8.310 nan 0.000 0.454 137 M N 0.391 119.986 119.600 -0.008 0.000 2.619 137 M HA 0.792 5.271 4.480 -0.001 0.000 0.297 137 M C -0.837 175.455 176.300 -0.013 0.000 1.229 137 M CA -0.422 54.870 55.300 -0.012 0.000 0.860 137 M CB 2.730 35.322 32.600 -0.013 0.000 1.741 137 M HN 0.358 nan 8.290 nan 0.000 0.462 138 V N 0.213 120.115 119.914 -0.020 0.000 3.040 138 V HA 0.885 5.004 4.120 -0.001 0.000 0.312 138 V C -1.357 174.716 176.094 -0.035 0.000 1.115 138 V CA -0.157 62.131 62.300 -0.019 0.000 0.998 138 V CB 2.539 34.353 31.823 -0.014 0.000 1.042 138 V HN 0.933 nan 8.190 nan 0.000 0.433 139 T N 5.650 120.185 114.554 -0.031 0.000 2.971 139 T HA 0.672 5.021 4.350 -0.001 0.000 0.304 139 T C -1.633 173.045 174.700 -0.036 0.000 1.038 139 T CA -0.573 61.497 62.100 -0.051 0.000 1.007 139 T CB 1.087 69.940 68.868 -0.025 0.000 1.055 139 T HN 0.549 nan 8.240 nan 0.000 0.451 140 L N 2.836 124.012 121.223 -0.078 0.000 2.256 140 L HA 1.044 5.383 4.340 -0.001 0.000 0.261 140 L C 0.919 177.794 176.870 0.009 0.000 1.022 140 L CA -0.763 54.064 54.840 -0.022 0.000 0.828 140 L CB 0.991 43.045 42.059 -0.009 0.000 1.374 140 L HN 1.034 nan 8.230 nan 0.000 0.436 141 G N -1.335 107.582 108.800 0.195 0.000 2.663 141 G HA2 0.543 4.502 3.960 -0.001 0.000 0.299 141 G HA3 0.543 4.502 3.960 -0.001 0.000 0.299 141 G C -2.142 173.037 174.900 0.465 0.000 1.372 141 G CA -0.329 44.990 45.100 0.365 0.000 0.781 141 G HN 0.609 nan 8.290 nan 0.000 0.491 142 c N 0.380 119.218 118.600 0.396 0.000 2.642 142 c HA 0.635 5.204 4.570 -0.001 0.000 0.344 142 c C -0.781 173.429 174.090 0.200 0.000 1.110 142 c CA -0.663 55.803 56.329 0.227 0.000 1.298 142 c CB 0.574 43.136 42.510 0.087 0.000 1.827 142 c HN 0.686 nan 8.230 nan 0.000 0.467 143 L N 6.229 127.567 121.223 0.191 0.000 2.277 143 L HA 0.513 4.852 4.340 -0.001 0.000 0.284 143 L C -0.512 176.443 176.870 0.143 0.000 1.028 143 L CA -0.040 54.922 54.840 0.203 0.000 0.835 143 L CB 1.417 43.631 42.059 0.258 0.000 1.215 143 L HN 0.508 nan 8.230 nan 0.000 0.425 144 V N 5.827 125.802 119.914 0.103 0.000 2.258 144 V HA 0.206 4.325 4.120 -0.001 0.000 0.258 144 V C 0.440 176.625 176.094 0.152 0.000 1.121 144 V CA -0.441 61.870 62.300 0.018 0.000 0.942 144 V CB 0.824 32.610 31.823 -0.062 0.000 1.170 144 V HN 0.616 nan 8.190 nan 0.000 0.487 145 K N 3.162 123.637 120.400 0.124 0.000 2.156 145 K HA 0.598 4.918 4.320 -0.001 0.000 0.271 145 K C 0.696 177.410 176.600 0.190 0.000 0.995 145 K CA 0.348 56.757 56.287 0.203 0.000 0.890 145 K CB 1.173 33.844 32.500 0.284 0.000 1.073 145 K HN 0.817 nan 8.250 nan 0.000 0.454 146 G N 3.805 112.721 108.800 0.192 0.000 2.462 146 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.283 146 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.283 146 G C -1.048 173.959 174.900 0.178 0.000 1.043 146 G CA 0.614 45.792 45.100 0.130 0.000 1.300 146 G HN 0.653 nan 8.290 nan 0.000 0.518 147 Y N -0.985 119.353 120.300 0.063 0.000 2.581 147 Y HA 0.886 5.435 4.550 -0.001 0.000 0.345 147 Y C -0.755 175.279 175.900 0.223 0.000 1.036 147 Y CA -3.009 55.093 58.100 0.003 0.000 1.042 147 Y CB 1.496 39.811 38.460 -0.241 0.000 1.289 147 Y HN 0.525 nan 8.280 nan 0.000 0.471 148 F N 3.365 123.425 119.950 0.183 0.000 2.631 148 F HA 0.739 5.266 4.527 -0.000 0.000 0.308 148 F C -2.837 173.185 175.800 0.370 0.000 1.097 148 F CA -2.288 55.857 58.000 0.242 0.000 0.952 148 F CB 2.640 41.710 39.000 0.117 0.000 1.307 148 F HN 0.452 nan 8.300 nan 0.000 0.450 149 P HA 0.157 nan 4.420 nan 0.000 0.293 149 P C -1.067 176.206 177.300 -0.046 0.000 1.304 149 P CA -0.241 62.466 63.100 -0.654 0.000 0.767 149 P CB 0.918 32.144 31.700 -0.790 0.000 1.247 150 E N 0.436 120.493 120.200 -0.238 0.000 2.383 150 E HA 0.211 4.560 4.350 -0.001 0.000 0.264 150 E C -1.641 174.924 176.600 -0.058 0.000 1.050 150 E CA -0.927 55.383 56.400 -0.150 0.000 0.896 150 E CB 0.093 29.565 29.700 -0.381 0.000 0.982 150 E HN 0.447 nan 8.360 nan 0.000 0.424 151 P HA 0.431 nan 4.420 nan 0.000 0.292 151 P C -1.125 176.208 177.300 0.055 0.000 1.304 151 P CA -0.638 62.464 63.100 0.005 0.000 0.848 151 P CB 1.572 33.254 31.700 -0.031 0.000 1.260 152 V N -1.048 118.840 119.914 -0.044 0.000 2.888 152 V HA 0.387 4.506 4.120 -0.001 0.000 0.309 152 V C -0.814 175.212 176.094 -0.113 0.000 1.114 152 V CA -0.319 61.896 62.300 -0.142 0.000 0.940 152 V CB 2.415 33.939 31.823 -0.499 0.000 1.021 152 V HN 0.641 nan 8.190 nan 0.000 0.426 153 T N 4.977 119.467 114.554 -0.106 0.000 2.749 153 T HA 0.682 5.031 4.350 -0.001 0.000 0.287 153 T C -0.385 174.242 174.700 -0.122 0.000 0.970 153 T CA -0.129 61.916 62.100 -0.091 0.000 0.980 153 T CB 1.340 70.164 68.868 -0.074 0.000 0.924 153 T HN 0.459 nan 8.240 nan 0.000 0.456 163 S N -0.789 114.911 115.700 -0.001 0.000 3.002 163 S HA -0.232 4.237 4.470 -0.001 0.000 0.289 163 S C 1.261 175.861 174.600 0.001 0.000 1.309 163 S CA 2.185 60.377 58.200 -0.013 0.000 1.195 163 S CB -1.023 62.171 63.200 -0.010 0.000 1.433 163 S HN 1.072 nan 8.310 nan 0.000 0.711 164 G N -1.291 107.524 108.800 0.025 0.000 2.367 164 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.181 164 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.181 164 G C 0.555 175.476 174.900 0.035 0.000 1.000 164 G CA 0.473 45.589 45.100 0.027 0.000 0.693 164 G HN 0.842 nan 8.290 nan 0.000 0.480 165 S N -0.505 115.220 115.700 0.042 0.000 2.522 165 S HA 0.358 4.827 4.470 -0.001 0.000 0.227 165 S C 0.400 175.028 174.600 0.046 0.000 0.986 165 S CA 0.773 58.996 58.200 0.037 0.000 0.929 165 S CB 0.485 63.706 63.200 0.034 0.000 0.769 165 S HN 0.605 nan 8.310 nan 0.000 0.529 166 L N 2.137 123.406 121.223 0.077 0.000 2.372 166 L HA 0.537 4.876 4.340 -0.001 0.000 0.273 166 L C 0.089 177.007 176.870 0.079 0.000 0.989 166 L CA -0.200 54.683 54.840 0.072 0.000 0.841 166 L CB 1.249 43.377 42.059 0.116 0.000 1.225 166 L HN 0.047 nan 8.230 nan 0.000 0.414 167 S N -0.015 115.697 115.700 0.021 0.000 2.893 167 S HA 0.053 4.523 4.470 -0.001 0.000 0.258 167 S C 1.234 175.805 174.600 -0.049 0.000 1.034 167 S CA 0.164 58.364 58.200 0.001 0.000 1.167 167 S CB 0.003 63.205 63.200 0.005 0.000 1.137 167 S HN 0.594 nan 8.310 nan 0.000 0.650 168 S N 2.405 118.069 115.700 -0.061 0.000 2.380 168 S HA 0.302 4.771 4.470 -0.001 0.000 0.213 168 S C 1.196 175.723 174.600 -0.122 0.000 1.037 168 S CA 0.826 58.981 58.200 -0.076 0.000 1.034 168 S CB -1.250 61.912 63.200 -0.063 0.000 1.022 168 S HN 0.788 nan 8.310 nan 0.000 0.418 172 H N 0.108 119.078 119.070 -0.167 0.000 2.966 172 H HA 0.694 5.250 4.556 -0.002 0.000 0.347 172 H C -0.790 174.291 175.328 -0.411 0.000 1.048 172 H CA -0.406 55.431 56.048 -0.352 0.000 1.295 172 H CB 2.147 31.570 29.762 -0.565 0.000 1.744 172 H HN 0.607 nan 8.280 nan 0.000 0.513 173 T N 3.923 118.336 114.554 -0.236 0.000 2.791 173 T HA 0.335 4.684 4.350 -0.001 0.000 0.288 173 T C -0.345 174.254 174.700 -0.169 0.000 0.999 173 T CA -0.669 61.379 62.100 -0.087 0.000 0.952 173 T CB 0.133 69.022 68.868 0.034 0.000 0.938 173 T HN 0.220 nan 8.240 nan 0.000 0.444 174 F N 3.349 123.375 119.950 0.127 0.000 2.418 174 F HA 0.364 4.891 4.527 -0.002 0.000 0.341 174 F C -1.639 174.214 175.800 0.089 0.000 1.120 174 F CA -2.332 55.728 58.000 0.101 0.000 1.232 174 F CB -0.146 38.909 39.000 0.091 0.000 1.175 174 F HN 0.331 nan 8.300 nan 0.000 0.569 175 P HA 0.012 nan 4.420 nan 0.000 0.263 175 P C -0.930 176.476 177.300 0.177 0.000 1.168 175 P CA 0.078 63.272 63.100 0.157 0.000 0.759 175 P CB 0.358 32.138 31.700 0.133 0.000 0.782 176 A N 3.195 126.101 122.820 0.142 0.000 2.363 176 A HA 0.486 4.805 4.320 -0.001 0.000 0.270 176 A C 0.216 177.930 177.584 0.217 0.000 1.121 176 A CA -0.378 51.768 52.037 0.181 0.000 0.800 176 A CB 0.055 19.135 19.000 0.132 0.000 1.052 176 A HN 0.448 nan 8.150 nan 0.000 0.493 177 V N 0.710 120.747 119.914 0.205 0.000 2.834 177 V HA 0.758 4.877 4.120 -0.001 0.000 0.313 177 V C -0.288 175.879 176.094 0.121 0.000 1.060 177 V CA -1.031 61.365 62.300 0.160 0.000 0.989 177 V CB 1.326 33.201 31.823 0.087 0.000 1.041 177 V HN 0.789 nan 8.190 nan 0.000 0.459 178 L N 2.374 123.600 121.223 0.005 0.000 2.287 178 L HA 0.486 4.825 4.340 -0.001 0.000 0.287 178 L C 0.640 177.433 176.870 -0.128 0.000 1.022 178 L CA 0.541 55.257 54.840 -0.208 0.000 0.814 178 L CB 1.237 43.105 42.059 -0.319 0.000 1.217 178 L HN 0.930 nan 8.230 nan 0.000 0.420 179 Q N 1.417 121.140 119.800 -0.129 0.000 1.738 179 Q HA 0.309 4.648 4.340 -0.001 0.000 0.471 179 Q C -0.122 175.819 176.000 -0.099 0.000 0.931 179 Q CA 0.166 55.920 55.803 -0.082 0.000 0.869 179 Q CB 0.206 28.913 28.738 -0.052 0.000 1.561 179 Q HN 0.773 nan 8.270 nan 0.000 0.400 184 L N 0.960 122.044 121.223 -0.232 0.000 2.493 184 L HA 0.524 4.864 4.340 -0.001 0.000 0.265 184 L C -1.447 175.252 176.870 -0.285 0.000 0.954 184 L CA -0.698 54.045 54.840 -0.162 0.000 0.844 184 L CB 1.689 43.704 42.059 -0.073 0.000 1.302 184 L HN -0.023 nan 8.230 nan 0.000 0.405 185 Y N 1.300 121.436 120.300 -0.274 0.000 2.307 185 Y HA 0.669 5.219 4.550 -0.001 0.000 0.324 185 Y C 0.474 176.139 175.900 -0.393 0.000 1.238 185 Y CA -0.217 57.597 58.100 -0.476 0.000 1.280 185 Y CB 1.713 39.554 38.460 -1.032 0.000 1.248 185 Y HN 0.440 nan 8.280 nan 0.000 0.508 186 T N 4.631 119.223 114.554 0.063 0.000 2.928 186 T HA 0.615 4.964 4.350 -0.001 0.000 0.296 186 T C -1.280 173.573 174.700 0.255 0.000 1.000 186 T CA -0.696 61.522 62.100 0.197 0.000 0.989 186 T CB 0.846 69.794 68.868 0.133 0.000 1.005 186 T HN 0.492 nan 8.240 nan 0.000 0.442 187 L N 0.585 122.004 121.223 0.328 0.000 2.301 187 L HA 1.072 5.411 4.340 -0.001 0.000 0.249 187 L C -0.565 176.450 176.870 0.243 0.000 1.069 187 L CA -0.889 54.115 54.840 0.274 0.000 0.865 187 L CB 1.721 43.952 42.059 0.286 0.000 1.467 187 L HN 0.680 nan 8.230 nan 0.000 0.419 188 S N -1.131 114.744 115.700 0.291 0.000 2.565 188 S HA 0.827 5.296 4.470 -0.001 0.000 0.269 188 S C -1.001 173.882 174.600 0.472 0.000 1.153 188 S CA -0.396 57.991 58.200 0.311 0.000 0.835 188 S CB 1.100 64.447 63.200 0.246 0.000 1.122 188 S HN 1.121 nan 8.310 nan 0.000 0.462 189 S N 0.643 116.614 115.700 0.452 0.000 2.541 189 S HA 0.832 5.301 4.470 -0.001 0.000 0.280 189 S C -0.805 174.110 174.600 0.524 0.000 1.112 189 S CA -0.252 58.239 58.200 0.484 0.000 0.925 189 S CB 1.407 64.907 63.200 0.500 0.000 1.067 189 S HN 1.497 nan 8.310 nan 0.000 0.479 190 S N 2.414 118.341 115.700 0.378 0.000 2.568 190 S HA 0.881 5.350 4.470 -0.001 0.000 0.302 190 S C -0.860 173.642 174.600 -0.163 0.000 1.082 190 S CA -0.712 57.594 58.200 0.178 0.000 1.009 190 S CB 1.601 64.959 63.200 0.264 0.000 1.069 190 S HN 0.925 nan 8.310 nan 0.000 0.500 191 V N 0.969 120.597 119.914 -0.477 0.000 2.925 191 V HA 0.701 4.820 4.120 -0.001 0.000 0.311 191 V C -0.968 174.922 176.094 -0.339 0.000 1.104 191 V CA -0.220 61.709 62.300 -0.618 0.000 0.954 191 V CB 2.464 33.445 31.823 -1.402 0.000 1.022 191 V HN 1.106 nan 8.190 nan 0.000 0.427 192 T N 5.015 119.437 114.554 -0.220 0.000 2.772 192 T HA 0.611 4.960 4.350 -0.001 0.000 0.288 192 T C -0.735 173.896 174.700 -0.115 0.000 0.994 192 T CA -0.137 61.885 62.100 -0.130 0.000 0.951 192 T CB 1.174 70.006 68.868 -0.061 0.000 0.933 192 T HN 0.516 nan 8.240 nan 0.000 0.447 193 V N 7.104 126.960 119.914 -0.098 0.000 2.667 193 V HA 0.434 4.553 4.120 -0.001 0.000 0.308 193 V C -2.138 173.932 176.094 -0.040 0.000 1.048 193 V CA -2.424 59.836 62.300 -0.067 0.000 0.928 193 V CB 1.965 33.747 31.823 -0.069 0.000 1.004 193 V HN 0.667 nan 8.190 nan 0.000 0.444 194 P HA 0.065 nan 4.420 nan 0.000 0.266 194 P C 0.655 177.948 177.300 -0.013 0.000 1.193 194 P CA 0.411 63.501 63.100 -0.017 0.000 0.770 194 P CB 0.521 32.213 31.700 -0.012 0.000 0.836 195 S N 0.390 116.084 115.700 -0.009 0.000 2.370 195 S HA -0.098 4.371 4.470 -0.001 0.000 0.226 195 S C 0.866 175.465 174.600 -0.002 0.000 1.033 195 S CA 1.114 59.311 58.200 -0.005 0.000 1.011 195 S CB -0.554 62.644 63.200 -0.004 0.000 0.852 195 S HN 0.575 nan 8.310 nan 0.000 0.457 199 R N 0.823 121.329 120.500 0.009 0.000 2.153 199 R HA -0.054 4.286 4.340 -0.001 0.000 0.252 199 R C -1.431 174.882 176.300 0.022 0.000 1.158 199 R CA 1.728 57.839 56.100 0.018 0.000 0.975 199 R CB -1.790 28.518 30.300 0.014 0.000 0.871 199 R HN 0.335 nan 8.270 nan 0.000 0.450 203 E N 2.746 122.957 120.200 0.018 0.000 2.397 203 E HA 0.558 4.907 4.350 -0.001 0.000 0.254 203 E C -0.352 176.266 176.600 0.030 0.000 1.231 203 E CA 0.741 57.155 56.400 0.022 0.000 0.954 203 E CB 0.856 30.568 29.700 0.020 0.000 1.024 203 E HN 0.703 nan 8.360 nan 0.000 0.481 204 T N -2.130 112.447 114.554 0.038 0.000 2.909 204 T HA 0.555 4.904 4.350 -0.001 0.000 0.299 204 T C -0.297 174.446 174.700 0.073 0.000 1.073 204 T CA -0.873 61.258 62.100 0.052 0.000 0.999 204 T CB 1.292 70.188 68.868 0.047 0.000 1.098 204 T HN 0.097 nan 8.240 nan 0.000 0.477 205 V N 2.153 122.128 119.914 0.103 0.000 2.547 205 V HA 0.792 4.911 4.120 -0.001 0.000 0.299 205 V C 0.134 176.346 176.094 0.197 0.000 1.040 205 V CA -0.447 61.956 62.300 0.172 0.000 0.913 205 V CB 1.806 33.729 31.823 0.167 0.000 0.992 205 V HN 1.216 nan 8.190 nan 0.000 0.449 209 N N 0.313 118.794 118.700 -0.365 0.000 2.483 209 N HA 0.627 5.366 4.740 -0.001 0.000 0.267 209 N C -1.101 174.271 175.510 -0.230 0.000 0.998 209 N CA -0.502 52.414 53.050 -0.224 0.000 0.918 209 N CB 1.807 40.193 38.487 -0.167 0.000 1.215 209 N HN 0.560 nan 8.380 nan 0.000 0.500 210 V N 1.165 120.962 119.914 -0.195 0.000 2.357 210 V HA 0.759 4.879 4.120 -0.001 0.000 0.284 210 V C -0.167 175.845 176.094 -0.137 0.000 1.018 210 V CA -0.852 61.337 62.300 -0.186 0.000 0.841 210 V CB 1.102 32.804 31.823 -0.202 0.000 0.991 210 V HN 0.772 nan 8.190 nan 0.000 0.437 211 A N 3.581 126.330 122.820 -0.119 0.000 2.273 211 A HA 0.513 4.832 4.320 -0.001 0.000 0.315 211 A C -0.302 177.255 177.584 -0.045 0.000 1.256 211 A CA -0.480 51.511 52.037 -0.077 0.000 0.851 211 A CB 0.195 19.150 19.000 -0.074 0.000 1.172 211 A HN 0.985 nan 8.150 nan 0.000 0.508 212 H N 5.449 124.435 119.070 -0.140 0.000 2.724 212 H HA 0.247 4.802 4.556 -0.002 0.000 0.278 212 H C -2.020 173.260 175.328 -0.079 0.000 1.159 212 H CA -2.028 53.937 56.048 -0.137 0.000 1.254 212 H CB 1.125 30.803 29.762 -0.139 0.000 1.412 212 H HN 0.389 nan 8.280 nan 0.000 0.488 213 P HA -0.191 nan 4.420 nan 0.000 0.215 213 P C 1.069 178.186 177.300 -0.305 0.000 1.163 213 P CA 1.694 64.672 63.100 -0.204 0.000 0.894 213 P CB 0.011 31.630 31.700 -0.135 0.000 0.791 214 A N -0.909 121.633 122.820 -0.464 0.000 2.207 214 A HA 0.036 4.355 4.320 -0.001 0.000 0.205 214 A C 0.977 178.392 177.584 -0.283 0.000 1.310 214 A CA 1.425 53.253 52.037 -0.348 0.000 0.926 214 A CB -1.306 17.530 19.000 -0.274 0.000 0.778 214 A HN 0.338 nan 8.150 nan 0.000 0.497 215 S N -3.355 112.192 115.700 -0.256 0.000 2.857 215 S HA 0.141 4.610 4.470 -0.001 0.000 0.238 215 S C 0.473 175.042 174.600 -0.053 0.000 0.875 215 S CA 0.448 58.601 58.200 -0.078 0.000 1.368 215 S CB -0.915 62.313 63.200 0.046 0.000 1.238 215 S HN 1.038 nan 8.310 nan 0.000 0.635 216 S N 1.501 117.149 115.700 -0.087 0.000 3.350 216 S HA -0.196 4.273 4.470 -0.001 0.000 0.341 216 S C 0.449 175.030 174.600 -0.031 0.000 1.176 216 S CA 1.293 59.459 58.200 -0.056 0.000 0.972 216 S CB -2.718 60.458 63.200 -0.040 0.000 0.953 216 S HN 0.943 nan 8.310 nan 0.000 0.565 217 T N 1.390 115.937 114.554 -0.011 0.000 2.884 217 T HA 0.502 4.851 4.350 -0.001 0.000 0.298 217 T C 0.021 174.713 174.700 -0.014 0.000 0.998 217 T CA -0.270 61.836 62.100 0.010 0.000 1.124 217 T CB 1.040 69.947 68.868 0.064 0.000 0.931 217 T HN 0.329 nan 8.240 nan 0.000 0.531 218 K N 1.755 122.137 120.400 -0.030 0.000 2.482 218 K HA 0.648 4.967 4.320 -0.001 0.000 0.251 218 K C -1.417 175.150 176.600 -0.056 0.000 0.936 218 K CA -0.764 55.494 56.287 -0.048 0.000 0.791 218 K CB 2.450 34.922 32.500 -0.046 0.000 1.213 218 K HN 0.349 nan 8.250 nan 0.000 0.428 219 V N 2.145 122.012 119.914 -0.078 0.000 2.735 219 V HA 0.401 4.520 4.120 -0.001 0.000 0.310 219 V C -1.172 174.865 176.094 -0.095 0.000 1.061 219 V CA -0.862 61.388 62.300 -0.083 0.000 0.913 219 V CB 2.275 34.035 31.823 -0.104 0.000 1.005 219 V HN 0.712 nan 8.190 nan 0.000 0.428 220 D N 3.032 123.384 120.400 -0.079 0.000 2.498 220 D HA 0.589 5.228 4.640 -0.001 0.000 0.247 220 D C -0.670 175.588 176.300 -0.070 0.000 1.070 220 D CA -0.516 53.432 54.000 -0.086 0.000 0.842 220 D CB 1.993 42.754 40.800 -0.064 0.000 1.361 220 D HN 0.227 nan 8.370 nan 0.000 0.484 221 K N 1.507 121.860 120.400 -0.078 0.000 2.471 221 K HA 0.308 4.627 4.320 -0.001 0.000 0.252 221 K C -0.529 176.062 176.600 -0.014 0.000 0.938 221 K CA -0.693 55.571 56.287 -0.038 0.000 0.796 221 K CB 2.912 35.390 32.500 -0.036 0.000 1.161 221 K HN 0.276 nan 8.250 nan 0.000 0.425 222 K N 3.529 123.940 120.400 0.017 0.000 2.205 222 K HA 0.362 4.681 4.320 -0.001 0.000 0.279 222 K C -0.142 176.501 176.600 0.071 0.000 1.027 222 K CA -0.345 55.968 56.287 0.044 0.000 0.932 222 K CB 0.654 33.175 32.500 0.036 0.000 1.032 222 K HN 0.460 nan 8.250 nan 0.000 0.466 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.119 63.100 0.032 0.000 0.800 227 P CB 0.000 31.716 31.700 0.026 0.000 0.726