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 2r2e_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 0.000 176.586 176.600 -0.023 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 V N 3.469 123.312 119.914 -0.119 0.000 2.446 2 V HA 0.089 1.956 4.120 -3.755 0.000 0.276 2 V C 0.100 176.104 176.094 -0.150 0.000 1.030 2 V CA 0.568 62.719 62.300 -0.248 0.000 1.033 2 V CB -0.100 31.149 31.823 -0.957 0.000 0.993 2 V HN 0.557 nan 8.190 nan 0.000 0.477 3 K N 5.893 126.297 120.400 0.006 0.000 2.371 3 K HA 0.854 2.921 4.320 -3.755 0.000 0.251 3 K C -1.641 175.014 176.600 0.092 0.000 0.934 3 K CA -0.899 55.416 56.287 0.047 0.000 0.798 3 K CB 2.095 34.616 32.500 0.034 0.000 1.204 3 K HN 0.444 nan 8.250 nan 0.000 0.427 4 L N 2.444 123.722 121.223 0.091 0.000 2.410 4 L HA 0.588 2.675 4.340 -3.755 0.000 0.270 4 L C -1.301 175.611 176.870 0.071 0.000 0.983 4 L CA -1.194 53.696 54.840 0.083 0.000 0.822 4 L CB 2.440 44.549 42.059 0.085 0.000 1.285 4 L HN 0.467 nan 8.230 nan 0.000 0.409 5 V N 1.742 121.680 119.914 0.040 0.000 2.509 5 V HA 0.290 2.158 4.120 -3.755 0.000 0.289 5 V C -0.566 175.558 176.094 0.050 0.000 1.026 5 V CA -0.697 61.631 62.300 0.047 0.000 0.872 5 V CB 1.609 33.447 31.823 0.024 0.000 1.017 5 V HN 0.680 nan 8.190 nan 0.000 0.436 6 E N 2.028 122.284 120.200 0.093 0.000 2.343 6 E HA 0.748 2.845 4.350 -3.755 0.000 0.269 6 E C -0.149 176.511 176.600 0.099 0.000 1.047 6 E CA -0.019 56.470 56.400 0.147 0.000 0.874 6 E CB 1.335 31.178 29.700 0.239 0.000 1.033 6 E HN 0.672 nan 8.360 nan 0.000 0.409 7 S N 0.014 115.773 115.700 0.098 0.000 2.685 7 S HA 0.727 2.944 4.470 -3.755 0.000 0.282 7 S C 0.394 175.002 174.600 0.014 0.000 1.159 7 S CA -0.446 57.777 58.200 0.040 0.000 0.833 7 S CB 1.859 65.074 63.200 0.025 0.000 1.151 7 S HN 0.814 nan 8.310 nan 0.000 0.485 8 G N -0.110 108.675 108.800 -0.026 0.000 2.176 8 G HA2 -0.083 1.625 3.960 -3.755 0.000 0.232 8 G HA3 -0.083 1.625 3.960 -3.755 0.000 0.232 8 G C 0.362 175.197 174.900 -0.110 0.000 0.986 8 G CA -0.163 44.899 45.100 -0.064 0.000 0.643 8 G HN 1.089 nan 8.290 nan 0.000 0.522 9 G N -0.651 108.090 108.800 -0.097 0.000 2.599 9 G HA2 0.841 2.548 3.960 -3.755 0.000 0.264 9 G HA3 0.841 2.548 3.960 -3.755 0.000 0.264 9 G C 0.616 175.454 174.900 -0.103 0.000 1.200 9 G CA 0.848 45.878 45.100 -0.116 0.000 0.896 9 G HN 1.768 nan 8.290 nan 0.000 0.536 10 G N -1.244 107.494 108.800 -0.104 0.000 2.339 10 G HA2 0.418 2.126 3.960 -3.755 0.000 0.275 10 G HA3 0.418 2.126 3.960 -3.755 0.000 0.275 10 G C -1.582 173.271 174.900 -0.078 0.000 1.323 10 G CA -0.453 44.588 45.100 -0.098 0.000 0.927 10 G HN 1.193 nan 8.290 nan 0.000 0.486 11 L N 0.348 121.539 121.223 -0.054 0.000 2.349 11 L HA 0.846 2.933 4.340 -3.755 0.000 0.275 11 L C 0.159 177.029 176.870 -0.000 0.000 1.115 11 L CA -0.492 54.345 54.840 -0.005 0.000 0.820 11 L CB 1.258 43.346 42.059 0.049 0.000 1.135 11 L HN 1.184 nan 8.230 nan 0.000 0.445 12 V N 4.962 124.886 119.914 0.018 0.000 3.049 12 V HA 0.475 2.343 4.120 -3.755 0.000 0.309 12 V C -0.916 175.201 176.094 0.037 0.000 1.148 12 V CA -0.619 61.684 62.300 0.006 0.000 0.990 12 V CB 2.472 34.272 31.823 -0.038 0.000 1.039 12 V HN 0.881 nan 8.190 nan 0.000 0.430 13 Q N 1.854 121.671 119.800 0.027 0.000 2.230 13 Q HA 0.410 2.497 4.340 -3.755 0.000 0.253 13 Q C -0.056 175.962 176.000 0.029 0.000 0.919 13 Q CA -0.311 55.513 55.803 0.036 0.000 0.908 13 Q CB 1.722 30.475 28.738 0.025 0.000 1.245 13 Q HN 0.823 nan 8.270 nan 0.000 0.437 14 S N 0.651 116.373 115.700 0.037 0.000 2.784 14 S HA 0.074 2.291 4.470 -3.755 0.000 0.322 14 S C 1.087 175.700 174.600 0.022 0.000 1.234 14 S CA 1.369 59.589 58.200 0.033 0.000 1.064 14 S CB -0.537 62.683 63.200 0.032 0.000 0.787 14 S HN 0.923 nan 8.310 nan 0.000 0.506 15 G N 3.277 112.090 108.800 0.021 0.000 2.232 15 G HA2 -0.169 1.539 3.960 -3.755 0.000 0.226 15 G HA3 -0.169 1.539 3.960 -3.755 0.000 0.226 15 G C 0.548 175.449 174.900 0.003 0.000 0.996 15 G CA 0.095 45.203 45.100 0.013 0.000 0.626 15 G HN 1.258 nan 8.290 nan 0.000 0.509 16 G N 0.050 108.848 108.800 -0.003 0.000 2.634 16 G HA2 0.538 2.245 3.960 -3.755 0.000 0.255 16 G HA3 0.538 2.245 3.960 -3.755 0.000 0.255 16 G C 0.186 175.062 174.900 -0.039 0.000 1.205 16 G CA 0.889 45.977 45.100 -0.020 0.000 0.884 16 G HN 0.863 nan 8.290 nan 0.000 0.549 17 S N -1.287 114.376 115.700 -0.061 0.000 2.681 17 S HA 0.721 2.938 4.470 -3.755 0.000 0.299 17 S C -0.944 173.577 174.600 -0.131 0.000 1.113 17 S CA -0.413 57.729 58.200 -0.097 0.000 1.013 17 S CB 1.675 64.822 63.200 -0.089 0.000 1.076 17 S HN 0.603 nan 8.310 nan 0.000 0.534 18 L N 1.773 122.879 121.223 -0.195 0.000 2.611 18 L HA 0.489 2.576 4.340 -3.755 0.000 0.260 18 L C -1.036 175.660 176.870 -0.291 0.000 0.924 18 L CA -0.225 54.481 54.840 -0.224 0.000 0.901 18 L CB 1.782 43.693 42.059 -0.247 0.000 1.369 18 L HN 0.708 nan 8.230 nan 0.000 0.415 19 R N 4.541 124.902 120.500 -0.231 0.000 2.393 19 R HA 0.833 2.921 4.340 -3.755 0.000 0.310 19 R C -1.504 174.674 176.300 -0.203 0.000 0.968 19 R CA -0.580 55.384 56.100 -0.228 0.000 0.867 19 R CB 1.027 31.235 30.300 -0.153 0.000 1.124 19 R HN 0.734 nan 8.270 nan 0.000 0.450 20 L N 2.624 123.683 121.223 -0.274 0.000 2.334 20 L HA 0.548 2.635 4.340 -3.755 0.000 0.272 20 L C -0.013 176.894 176.870 0.062 0.000 1.020 20 L CA -0.856 53.855 54.840 -0.215 0.000 0.812 20 L CB 1.899 43.645 42.059 -0.522 0.000 1.264 20 L HN 0.754 nan 8.230 nan 0.000 0.439 21 S N 0.320 116.128 115.700 0.179 0.000 2.599 21 S HA 0.628 2.846 4.470 -3.755 0.000 0.294 21 S C -0.996 173.740 174.600 0.226 0.000 1.094 21 S CA -0.742 57.570 58.200 0.186 0.000 0.931 21 S CB 2.062 65.335 63.200 0.122 0.000 1.093 21 S HN 0.755 nan 8.310 nan 0.000 0.488 22 c N 2.847 121.474 118.600 0.046 0.000 2.660 22 c HA 0.783 3.100 4.570 -3.755 0.000 0.336 22 c C 0.298 174.306 174.090 -0.136 0.000 1.058 22 c CA -0.089 56.233 56.329 -0.011 0.000 1.368 22 c CB -0.614 41.807 42.510 -0.149 0.000 1.884 22 c HN 1.213 nan 8.230 nan 0.000 0.454 23 A N 4.961 127.718 122.820 -0.106 0.000 2.409 23 A HA 0.638 2.705 4.320 -3.755 0.000 0.267 23 A C 0.589 178.097 177.584 -0.128 0.000 1.127 23 A CA 0.462 52.410 52.037 -0.148 0.000 0.795 23 A CB 0.219 19.161 19.000 -0.097 0.000 1.061 23 A HN 1.303 nan 8.150 nan 0.000 0.502 24 T N 0.060 114.481 114.554 -0.221 0.000 2.885 24 T HA 0.812 2.909 4.350 -3.755 0.000 0.285 24 T C -0.162 174.379 174.700 -0.265 0.000 1.019 24 T CA 0.037 62.039 62.100 -0.163 0.000 1.010 24 T CB 1.509 70.307 68.868 -0.117 0.000 1.022 24 T HN 1.690 nan 8.240 nan 0.000 0.466 25 S N 0.014 115.604 115.700 -0.184 0.000 2.625 25 S HA 0.742 2.959 4.470 -3.755 0.000 0.271 25 S C 0.728 175.255 174.600 -0.121 0.000 1.161 25 S CA -0.135 57.934 58.200 -0.219 0.000 0.820 25 S CB 0.987 64.112 63.200 -0.126 0.000 1.137 25 S HN 2.438 nan 8.310 nan 0.000 0.470 26 G N 0.040 108.776 108.800 -0.107 0.000 2.157 26 G HA2 -0.042 1.665 3.960 -3.755 0.000 0.248 26 G HA3 -0.042 1.665 3.960 -3.755 0.000 0.248 26 G C -0.187 174.790 174.900 0.130 0.000 0.979 26 G CA 0.662 45.770 45.100 0.014 0.000 0.650 26 G HN 2.026 nan 8.290 nan 0.000 0.529 27 F N -2.623 117.293 119.950 -0.057 0.000 2.773 27 F HA 0.698 2.973 4.527 -3.754 0.000 0.314 27 F C -0.179 175.682 175.800 0.101 0.000 1.160 27 F CA -0.921 57.075 58.000 -0.007 0.000 0.920 27 F CB 0.478 39.398 39.000 -0.134 0.000 1.323 27 F HN 0.012 nan 8.300 nan 0.000 0.457 28 T N 3.106 117.858 114.554 0.330 0.000 3.185 28 T HA 0.102 2.199 4.350 -3.755 0.000 0.287 28 T C 0.766 175.704 174.700 0.397 0.000 1.051 28 T CA -0.060 62.184 62.100 0.240 0.000 1.051 28 T CB -0.533 68.458 68.868 0.206 0.000 1.034 28 T HN 0.589 nan 8.240 nan 0.000 0.685 29 F N 3.602 123.521 119.950 -0.051 0.000 2.085 29 F HA -0.283 2.002 4.527 -3.737 0.000 0.299 29 F C 2.641 178.597 175.800 0.260 0.000 1.096 29 F CA 2.399 60.432 58.000 0.054 0.000 1.227 29 F CB -0.660 38.227 39.000 -0.188 0.000 0.983 29 F HN 0.572 nan 8.300 nan 0.000 0.482 30 T N -3.045 111.630 114.554 0.201 0.000 2.962 30 T HA -0.148 1.949 4.350 -3.755 0.000 0.270 30 T C 1.568 176.298 174.700 0.050 0.000 1.088 30 T CA 1.366 63.553 62.100 0.144 0.000 1.127 30 T CB -0.575 68.430 68.868 0.229 0.000 0.883 30 T HN 0.223 nan 8.240 nan 0.000 0.493 31 D N 0.260 120.681 120.400 0.035 0.000 2.312 31 D HA 0.080 2.467 4.640 -3.755 0.000 0.211 31 D C -0.387 175.694 176.300 -0.366 0.000 0.964 31 D CA 0.714 54.599 54.000 -0.192 0.000 0.877 31 D CB -0.092 40.538 40.800 -0.283 0.000 0.924 31 D HN 0.547 nan 8.370 nan 0.000 0.515 32 Y N -0.549 119.751 120.300 -0.000 0.000 2.393 32 Y HA 0.259 2.554 4.550 -3.758 0.000 0.341 32 Y C -0.004 175.889 175.900 -0.011 0.000 0.988 32 Y CA -1.280 56.825 58.100 0.008 0.000 1.078 32 Y CB 0.767 39.244 38.460 0.029 0.000 1.203 32 Y HN -0.211 nan 8.280 nan 0.000 0.453 33 Y N 3.173 123.438 120.300 -0.058 0.000 2.578 33 Y HA 0.147 2.674 4.550 -3.372 0.000 0.339 33 Y C 0.155 176.015 175.900 -0.067 0.000 1.231 33 Y CA -0.299 57.722 58.100 -0.132 0.000 1.461 33 Y CB 0.330 38.636 38.460 -0.258 0.000 1.323 33 Y HN 0.331 nan 8.280 nan 0.000 0.590 34 M N 2.167 121.812 119.600 0.075 0.000 2.327 34 M HA 0.331 2.558 4.480 -3.755 0.000 0.298 34 M C -0.646 175.694 176.300 0.066 0.000 1.065 34 M CA -0.642 54.669 55.300 0.017 0.000 0.916 34 M CB 1.992 34.562 32.600 -0.050 0.000 1.630 34 M HN 0.469 nan 8.290 nan 0.000 0.442 35 S N 1.489 117.174 115.700 -0.025 0.000 2.532 35 S HA 0.707 2.924 4.470 -3.755 0.000 0.301 35 S C -1.622 172.840 174.600 -0.229 0.000 1.083 35 S CA -0.535 57.693 58.200 0.047 0.000 1.025 35 S CB 1.361 64.712 63.200 0.252 0.000 1.056 35 S HN 0.587 nan 8.310 nan 0.000 0.494 36 W N 1.752 123.029 121.300 -0.038 0.000 2.429 36 W HA 0.637 3.046 4.660 -3.751 0.000 0.314 36 W C -0.885 175.592 176.519 -0.070 0.000 1.062 36 W CA -0.550 56.789 57.345 -0.010 0.000 1.211 36 W CB 1.169 30.670 29.460 0.068 0.000 1.305 36 W HN 0.252 nan 8.180 nan 0.000 0.476 37 V N 4.415 124.491 119.914 0.270 0.000 2.604 37 V HA 0.597 2.465 4.120 -3.755 0.000 0.305 37 V C -0.085 176.212 176.094 0.338 0.000 1.043 37 V CA -1.284 61.179 62.300 0.271 0.000 0.888 37 V CB 1.646 33.614 31.823 0.243 0.000 0.995 37 V HN 0.601 nan 8.190 nan 0.000 0.429 38 R N 3.239 123.833 120.500 0.156 0.000 2.873 38 R HA 0.832 2.919 4.340 -3.755 0.000 0.264 38 R C -0.979 175.362 176.300 0.068 0.000 1.026 38 R CA -0.882 55.163 56.100 -0.092 0.000 1.002 38 R CB 2.163 32.073 30.300 -0.651 0.000 1.174 38 R HN 0.657 nan 8.270 nan 0.000 0.488 39 Q N 1.997 121.808 119.800 0.018 0.000 2.483 39 Q HA 0.362 2.449 4.340 -3.755 0.000 0.245 39 Q C -2.645 173.384 176.000 0.048 0.000 0.902 39 Q CA -2.052 53.815 55.803 0.108 0.000 0.767 39 Q CB 2.349 31.248 28.738 0.269 0.000 1.341 39 Q HN 0.482 nan 8.270 nan 0.000 0.453 40 P HA 0.113 nan 4.420 nan 0.000 0.269 40 P C -2.555 174.786 177.300 0.069 0.000 1.215 40 P CA -0.884 62.248 63.100 0.054 0.000 0.780 40 P CB 0.000 31.735 31.700 0.058 0.000 0.898 41 P HA -0.024 nan 4.420 nan 0.000 0.261 41 P C 1.036 178.381 177.300 0.075 0.000 1.173 41 P CA 1.513 64.659 63.100 0.076 0.000 0.760 41 P CB -0.145 31.605 31.700 0.084 0.000 0.783 42 G N 1.649 110.493 108.800 0.072 0.000 2.175 42 G HA2 -0.303 1.405 3.960 -3.755 0.000 0.265 42 G HA3 -0.303 1.405 3.960 -3.755 0.000 0.265 42 G C 0.278 175.215 174.900 0.060 0.000 0.979 42 G CA 0.379 45.518 45.100 0.065 0.000 0.663 42 G HN 0.554 nan 8.290 nan 0.000 0.533 43 K N -0.356 120.084 120.400 0.066 0.000 2.303 43 K HA 0.791 2.858 4.320 -3.755 0.000 0.233 43 K C 0.667 177.309 176.600 0.069 0.000 1.046 43 K CA -0.344 55.981 56.287 0.063 0.000 0.895 43 K CB 1.387 33.925 32.500 0.063 0.000 1.220 43 K HN 0.410 nan 8.250 nan 0.000 0.470 44 A N 1.110 123.970 122.820 0.067 0.000 2.351 44 A HA 0.281 2.348 4.320 -3.755 0.000 0.257 44 A C -0.118 177.528 177.584 0.104 0.000 1.087 44 A CA -0.367 51.715 52.037 0.074 0.000 0.798 44 A CB -0.133 18.906 19.000 0.066 0.000 1.033 44 A HN 0.615 nan 8.150 nan 0.000 0.488 45 L N 1.152 122.450 121.223 0.125 0.000 2.525 45 L HA 0.116 2.203 4.340 -3.755 0.000 0.278 45 L C 0.798 177.782 176.870 0.190 0.000 1.218 45 L CA 0.650 55.605 54.840 0.191 0.000 0.878 45 L CB 0.182 42.370 42.059 0.215 0.000 1.127 45 L HN 0.810 nan 8.230 nan 0.000 0.492 46 E N 3.076 123.402 120.200 0.210 0.000 2.283 46 E HA 0.111 2.209 4.350 -3.755 0.000 0.258 46 E C -1.445 175.306 176.600 0.252 0.000 0.893 46 E CA -0.778 55.739 56.400 0.197 0.000 0.798 46 E CB 1.016 30.785 29.700 0.114 0.000 1.242 46 E HN 0.471 nan 8.360 nan 0.000 0.414 47 W N 6.174 127.541 121.300 0.112 0.000 2.216 47 W HA 0.151 2.565 4.660 -3.744 0.000 0.326 47 W C -0.251 176.332 176.519 0.107 0.000 1.319 47 W CA 0.114 57.526 57.345 0.111 0.000 1.213 47 W CB 0.597 30.105 29.460 0.081 0.000 1.171 47 W HN 0.660 nan 8.180 nan 0.000 0.557 48 L N 4.899 125.791 121.223 -0.551 0.000 2.577 48 L HA 0.514 2.601 4.340 -3.755 0.000 0.225 48 L C 1.087 177.424 176.870 -0.888 0.000 1.053 48 L CA 0.465 55.040 54.840 -0.441 0.000 0.866 48 L CB -0.248 41.798 42.059 -0.023 0.000 1.132 48 L HN 0.644 nan 8.230 nan 0.000 0.486 49 G N 0.183 107.979 108.800 -1.673 0.000 2.328 49 G HA2 0.348 2.056 3.960 -3.755 0.000 0.299 49 G HA3 0.348 2.056 3.960 -3.755 0.000 0.299 49 G C -1.919 172.616 174.900 -0.609 0.000 1.435 49 G CA -0.527 43.742 45.100 -1.386 0.000 0.865 49 G HN -0.096 nan 8.290 nan 0.000 0.601 50 F N -0.697 119.182 119.950 -0.120 0.000 2.650 50 F HA 0.926 3.240 4.527 -3.688 0.000 0.320 50 F C -0.912 174.879 175.800 -0.015 0.000 1.091 50 F CA -2.612 55.451 58.000 0.104 0.000 0.962 50 F CB 1.382 40.619 39.000 0.396 0.000 1.363 50 F HN 0.696 nan 8.300 nan 0.000 0.482 51 I N 0.361 121.177 120.570 0.409 0.000 2.892 51 I HA 0.587 2.505 4.170 -3.755 0.000 0.306 51 I C 1.228 177.296 176.117 -0.081 0.000 1.078 51 I CA -0.800 60.616 61.300 0.193 0.000 1.032 51 I CB 2.224 40.309 38.000 0.142 0.000 1.229 51 I HN 1.056 nan 8.210 nan 0.000 0.435 52 G N 4.706 113.288 108.800 -0.363 0.000 3.156 52 G HA2 -0.323 1.385 3.960 -3.755 0.000 0.352 52 G HA3 -0.323 1.385 3.960 -3.755 0.000 0.352 52 G C 0.307 175.082 174.900 -0.207 0.000 0.772 52 G CA 1.324 46.233 45.100 -0.317 0.000 0.650 52 G HN 0.841 nan 8.290 nan 0.000 0.646 53 Y N -1.728 118.508 120.300 -0.107 0.000 3.589 53 Y HA -0.265 2.033 4.550 -3.754 0.000 0.218 53 Y C 1.589 177.462 175.900 -0.044 0.000 1.234 53 Y CA 0.567 58.611 58.100 -0.093 0.000 1.576 53 Y CB -2.939 35.499 38.460 -0.036 0.000 1.487 53 Y HN 0.654 nan 8.280 nan 0.000 0.616 54 T N -1.810 112.773 114.554 0.048 0.000 2.913 54 T HA 0.559 2.656 4.350 -3.755 0.000 0.297 54 T C 0.622 175.390 174.700 0.114 0.000 1.029 54 T CA -0.196 61.952 62.100 0.080 0.000 1.104 54 T CB 2.170 71.074 68.868 0.059 0.000 0.964 54 T HN 0.453 nan 8.240 nan 0.000 0.532 55 T N 0.109 114.727 114.554 0.108 0.000 2.929 55 T HA 0.654 2.751 4.350 -3.755 0.000 0.284 55 T C -0.819 173.835 174.700 -0.077 0.000 1.014 55 T CA -1.003 61.102 62.100 0.009 0.000 1.051 55 T CB 1.478 70.292 68.868 -0.090 0.000 1.028 55 T HN 0.673 nan 8.240 nan 0.000 0.485 56 E N 1.047 121.040 120.200 -0.345 0.000 2.314 56 E HA 0.412 2.509 4.350 -3.755 0.000 0.272 56 E C -1.587 174.612 176.600 -0.668 0.000 0.884 56 E CA -0.542 55.628 56.400 -0.383 0.000 0.753 56 E CB 2.441 31.935 29.700 -0.343 0.000 1.213 56 E HN 0.745 nan 8.360 nan 0.000 0.432 57 Y N -0.204 120.034 120.300 -0.103 0.000 2.536 57 Y HA 0.257 2.562 4.550 -3.741 0.000 0.347 57 Y C 0.695 176.551 175.900 -0.074 0.000 1.000 57 Y CA -0.863 57.127 58.100 -0.183 0.000 1.051 57 Y CB 1.938 40.335 38.460 -0.104 0.000 1.259 57 Y HN 0.407 nan 8.280 nan 0.000 0.468 58 S N 1.768 117.477 115.700 0.016 0.000 2.580 58 S HA 0.250 2.468 4.470 -3.755 0.000 0.274 58 S C -2.109 172.525 174.600 0.058 0.000 1.329 58 S CA -1.098 57.182 58.200 0.133 0.000 1.036 58 S CB 1.325 64.615 63.200 0.150 0.000 0.919 58 S HN 0.455 nan 8.310 nan 0.000 0.515 59 P HA -0.130 nan 4.420 nan 0.000 0.218 59 P C 1.559 178.834 177.300 -0.042 0.000 1.146 59 P CA 1.551 64.659 63.100 0.013 0.000 0.813 59 P CB -0.172 31.544 31.700 0.027 0.000 0.778 60 S N -1.544 114.122 115.700 -0.057 0.000 2.481 60 S HA -0.063 2.155 4.470 -3.755 0.000 0.231 60 S C 1.558 176.008 174.600 -0.249 0.000 0.996 60 S CA 1.253 59.385 58.200 -0.112 0.000 0.942 60 S CB -1.152 62.000 63.200 -0.080 0.000 0.768 60 S HN 0.193 nan 8.310 nan 0.000 0.520 61 V N -2.830 116.896 119.914 -0.314 0.000 3.426 61 V HA 0.441 2.309 4.120 -3.755 0.000 0.271 61 V C 0.393 176.246 176.094 -0.402 0.000 1.530 61 V CA -0.304 61.632 62.300 -0.607 0.000 1.021 61 V CB -0.761 30.455 31.823 -1.012 0.000 0.824 61 V HN 0.298 nan 8.190 nan 0.000 0.432 62 K N 1.923 122.182 120.400 -0.235 0.000 2.430 62 K HA 0.392 2.459 4.320 -3.755 0.000 0.280 62 K C 1.190 177.660 176.600 -0.217 0.000 1.063 62 K CA 1.475 57.624 56.287 -0.231 0.000 1.071 62 K CB -0.106 32.355 32.500 -0.066 0.000 0.899 62 K HN 0.983 nan 8.250 nan 0.000 0.473 63 G N 3.894 112.531 108.800 -0.271 0.000 2.238 63 G HA2 -0.223 1.484 3.960 -3.755 0.000 0.217 63 G HA3 -0.223 1.484 3.960 -3.755 0.000 0.217 63 G C 0.952 175.777 174.900 -0.124 0.000 0.996 63 G CA 0.201 45.201 45.100 -0.166 0.000 0.632 63 G HN 0.656 nan 8.290 nan 0.000 0.503 64 R N -1.379 119.048 120.500 -0.122 0.000 2.276 64 R HA 0.382 2.469 4.340 -3.755 0.000 0.195 64 R C 0.124 176.572 176.300 0.246 0.000 0.908 64 R CA 0.130 56.247 56.100 0.028 0.000 1.083 64 R CB 0.344 30.651 30.300 0.011 0.000 1.182 64 R HN 0.217 nan 8.270 nan 0.000 0.608 65 F N 0.927 120.757 119.950 -0.200 0.000 2.399 65 F HA 0.399 2.672 4.527 -3.758 0.000 0.328 65 F C 0.291 175.939 175.800 -0.253 0.000 1.084 65 F CA -0.769 57.126 58.000 -0.176 0.000 1.053 65 F CB 1.669 40.612 39.000 -0.096 0.000 1.209 65 F HN -0.285 nan 8.300 nan 0.000 0.502 66 T N 3.812 118.413 114.554 0.078 0.000 2.879 66 T HA 0.581 2.678 4.350 -3.755 0.000 0.290 66 T C -0.309 174.548 174.700 0.261 0.000 0.993 66 T CA -0.454 61.734 62.100 0.145 0.000 0.975 66 T CB 1.284 70.187 68.868 0.058 0.000 0.981 66 T HN 0.239 nan 8.240 nan 0.000 0.439 67 I N 3.329 124.171 120.570 0.452 0.000 2.359 67 I HA 0.578 2.495 4.170 -3.755 0.000 0.294 67 I C 0.537 176.831 176.117 0.296 0.000 0.987 67 I CA -0.447 61.069 61.300 0.361 0.000 1.225 67 I CB 1.425 39.630 38.000 0.341 0.000 1.366 67 I HN 0.720 nan 8.210 nan 0.000 0.466 68 S N 6.317 122.205 115.700 0.314 0.000 2.651 68 S HA 0.821 3.038 4.470 -3.755 0.000 0.279 68 S C -0.833 173.972 174.600 0.341 0.000 1.148 68 S CA -1.079 57.281 58.200 0.268 0.000 0.837 68 S CB 2.624 65.943 63.200 0.198 0.000 1.138 68 S HN 0.780 nan 8.310 nan 0.000 0.478 69 R N 0.121 120.774 120.500 0.254 0.000 2.698 69 R HA 0.590 2.677 4.340 -3.755 0.000 0.275 69 R C -2.049 174.374 176.300 0.206 0.000 1.001 69 R CA -0.710 55.550 56.100 0.267 0.000 0.896 69 R CB 1.598 32.036 30.300 0.230 0.000 1.218 69 R HN 0.646 nan 8.270 nan 0.000 0.462 70 D N 1.703 122.212 120.400 0.182 0.000 2.460 70 D HA 0.180 2.568 4.640 -3.755 0.000 0.232 70 D C -0.472 175.836 176.300 0.012 0.000 1.079 70 D CA -0.390 53.666 54.000 0.093 0.000 0.864 70 D CB 1.081 41.958 40.800 0.129 0.000 1.048 70 D HN 0.677 nan 8.370 nan 0.000 0.523 71 N N 0.776 119.498 118.700 0.036 0.000 2.494 71 N HA -0.077 2.411 4.740 -3.755 0.000 0.182 71 N C 1.589 177.108 175.510 0.015 0.000 1.076 71 N CA 0.281 53.380 53.050 0.081 0.000 0.908 71 N CB 0.428 38.934 38.487 0.031 0.000 0.967 71 N HN 0.201 nan 8.380 nan 0.000 0.449 72 S N 0.730 116.419 115.700 -0.018 0.000 2.368 72 S HA -0.103 2.114 4.470 -3.755 0.000 0.224 72 S C 1.462 176.014 174.600 -0.081 0.000 1.029 72 S CA 1.066 59.246 58.200 -0.032 0.000 0.988 72 S CB -0.033 63.154 63.200 -0.021 0.000 0.838 72 S HN 0.429 nan 8.310 nan 0.000 0.462 73 Q N 0.171 119.892 119.800 -0.131 0.000 2.217 73 Q HA 0.320 2.407 4.340 -3.755 0.000 0.217 73 Q C -0.436 175.344 176.000 -0.366 0.000 0.844 73 Q CA -0.095 55.594 55.803 -0.190 0.000 0.957 73 Q CB 0.682 29.339 28.738 -0.136 0.000 1.127 73 Q HN 0.339 nan 8.270 nan 0.000 0.503 74 S N 0.924 116.291 115.700 -0.555 0.000 3.706 74 S HA -0.158 2.059 4.470 -3.755 0.000 0.363 74 S C -0.162 173.642 174.600 -1.328 0.000 0.999 74 S CA 0.524 57.956 58.200 -1.279 0.000 1.143 74 S CB -1.682 60.997 63.200 -0.868 0.000 0.902 74 S HN 0.383 nan 8.310 nan 0.000 0.476 75 I N 0.795 120.813 120.570 -0.920 0.000 2.509 75 I HA 0.617 2.534 4.170 -3.755 0.000 0.293 75 I C -0.175 175.677 176.117 -0.442 0.000 1.020 75 I CA -0.948 59.979 61.300 -0.620 0.000 1.088 75 I CB 1.680 39.370 38.000 -0.516 0.000 1.267 75 I HN 0.208 nan 8.210 nan 0.000 0.430 76 L N 6.945 127.994 121.223 -0.291 0.000 2.325 76 L HA 0.585 2.672 4.340 -3.755 0.000 0.278 76 L C -1.591 175.250 176.870 -0.048 0.000 1.023 76 L CA -0.091 54.748 54.840 -0.001 0.000 0.811 76 L CB 1.064 43.172 42.059 0.083 0.000 1.249 76 L HN 0.319 nan 8.230 nan 0.000 0.431 77 Y N 4.437 125.004 120.300 0.445 0.000 2.499 77 Y HA 0.661 2.958 4.550 -3.755 0.000 0.347 77 Y C -0.951 175.116 175.900 0.278 0.000 0.987 77 Y CA -0.822 57.484 58.100 0.344 0.000 1.044 77 Y CB 2.040 40.584 38.460 0.139 0.000 1.245 77 Y HN 0.510 nan 8.280 nan 0.000 0.461 78 L N 3.220 124.425 121.223 -0.031 0.000 2.372 78 L HA 0.519 2.606 4.340 -3.755 0.000 0.273 78 L C -0.942 175.691 176.870 -0.396 0.000 0.989 78 L CA -0.672 53.879 54.840 -0.483 0.000 0.841 78 L CB 1.428 42.600 42.059 -1.478 0.000 1.225 78 L HN 0.670 nan 8.230 nan 0.000 0.414 79 Q N 4.819 124.475 119.800 -0.239 0.000 2.279 79 Q HA 0.611 2.699 4.340 -3.755 0.000 0.256 79 Q C -1.347 174.416 176.000 -0.395 0.000 0.937 79 Q CA 0.354 56.001 55.803 -0.260 0.000 0.933 79 Q CB 1.039 29.695 28.738 -0.137 0.000 1.189 79 Q HN 0.685 nan 8.270 nan 0.000 0.417 80 M N 4.044 123.335 119.600 -0.514 0.000 2.190 80 M HA 0.449 2.676 4.480 -3.755 0.000 0.312 80 M C -0.947 175.185 176.300 -0.281 0.000 0.990 80 M CA -0.642 54.233 55.300 -0.708 0.000 0.927 80 M CB 1.705 33.623 32.600 -1.136 0.000 1.571 80 M HN 0.466 nan 8.290 nan 0.000 0.427 81 N N 5.698 124.367 118.700 -0.052 0.000 2.800 81 N HA 0.620 3.107 4.740 -3.755 0.000 0.240 81 N C -1.524 174.025 175.510 0.066 0.000 1.096 81 N CA -0.072 52.975 53.050 -0.004 0.000 0.877 81 N CB 1.424 39.910 38.487 -0.002 0.000 1.138 81 N HN 0.618 nan 8.380 nan 0.000 0.509 82 L N 1.180 122.438 121.223 0.058 0.000 2.505 82 L HA 0.550 2.637 4.340 -3.755 0.000 0.259 82 L C -0.488 176.426 176.870 0.072 0.000 0.952 82 L CA -0.790 54.100 54.840 0.082 0.000 0.840 82 L CB 2.291 44.369 42.059 0.032 0.000 1.358 82 L HN 0.102 nan 8.230 nan 0.000 0.409 83 R N 0.752 121.308 120.500 0.093 0.000 2.905 83 R HA 0.615 2.703 4.340 -3.755 0.000 0.260 83 R C 0.625 176.979 176.300 0.089 0.000 1.086 83 R CA -0.273 55.872 56.100 0.075 0.000 0.978 83 R CB 1.241 31.577 30.300 0.060 0.000 1.215 83 R HN 0.722 nan 8.270 nan 0.000 0.480 84 A N 0.986 123.853 122.820 0.078 0.000 1.940 84 A HA -0.300 1.767 4.320 -3.755 0.000 0.221 84 A C 1.777 179.418 177.584 0.096 0.000 1.190 84 A CA 2.515 54.604 52.037 0.087 0.000 0.647 84 A CB -0.712 18.331 19.000 0.072 0.000 0.821 84 A HN 0.839 nan 8.150 nan 0.000 0.457 85 E N -0.396 119.855 120.200 0.085 0.000 2.267 85 E HA -0.220 1.877 4.350 -3.755 0.000 0.197 85 E C 0.621 177.290 176.600 0.115 0.000 0.998 85 E CA 1.443 57.893 56.400 0.083 0.000 0.830 85 E CB -0.334 29.403 29.700 0.061 0.000 0.751 85 E HN 0.595 nan 8.360 nan 0.000 0.491 86 D N 0.724 121.219 120.400 0.159 0.000 2.340 86 D HA 0.026 2.413 4.640 -3.755 0.000 0.220 86 D C -0.111 176.357 176.300 0.280 0.000 1.039 86 D CA 0.226 54.383 54.000 0.261 0.000 0.866 86 D CB 0.265 41.261 40.800 0.326 0.000 0.913 86 D HN 0.027 nan 8.370 nan 0.000 0.523 87 S N 0.942 116.754 115.700 0.187 0.000 2.466 87 S HA 0.426 2.644 4.470 -3.755 0.000 0.286 87 S C 0.281 174.974 174.600 0.155 0.000 1.221 87 S CA -0.309 57.993 58.200 0.170 0.000 1.091 87 S CB 0.748 64.028 63.200 0.133 0.000 0.956 87 S HN 0.334 nan 8.310 nan 0.000 0.501 88 A N 3.338 126.277 122.820 0.197 0.000 2.566 88 A HA 0.670 2.737 4.320 -3.755 0.000 0.290 88 A C -0.400 177.247 177.584 0.105 0.000 1.071 88 A CA -0.958 51.124 52.037 0.075 0.000 0.658 88 A CB 0.660 19.576 19.000 -0.139 0.000 1.285 88 A HN 0.460 nan 8.150 nan 0.000 0.427 89 T N 1.509 116.054 114.554 -0.016 0.000 2.832 89 T HA 0.509 2.606 4.350 -3.755 0.000 0.296 89 T C -1.189 173.400 174.700 -0.185 0.000 0.968 89 T CA 0.866 62.907 62.100 -0.098 0.000 1.107 89 T CB -0.253 68.463 68.868 -0.253 0.000 0.916 89 T HN 0.313 nan 8.240 nan 0.000 0.517 90 Y N 2.378 122.579 120.300 -0.166 0.000 2.328 90 Y HA 0.450 2.746 4.550 -3.756 0.000 0.337 90 Y C -0.377 175.558 175.900 0.059 0.000 0.966 90 Y CA -1.175 56.943 58.100 0.030 0.000 1.136 90 Y CB 0.775 39.271 38.460 0.059 0.000 1.170 90 Y HN 0.574 nan 8.280 nan 0.000 0.470 91 Y N 1.793 122.371 120.300 0.463 0.000 2.387 91 Y HA 0.509 2.806 4.550 -3.754 0.000 0.336 91 Y C 0.295 176.280 175.900 0.142 0.000 1.067 91 Y CA -1.429 56.874 58.100 0.338 0.000 1.114 91 Y CB 1.151 39.852 38.460 0.402 0.000 1.208 91 Y HN 0.682 nan 8.280 nan 0.000 0.458 92 c N 0.961 119.534 118.600 -0.045 0.000 2.350 92 c HA 0.972 3.290 4.570 -3.755 0.000 0.348 92 c C 0.081 173.960 174.090 -0.351 0.000 1.260 92 c CA -0.753 55.229 56.329 -0.578 0.000 1.966 92 c CB -0.287 41.649 42.510 -0.956 0.000 2.380 92 c HN 0.975 nan 8.230 nan 0.000 0.535 93 A N 3.883 126.412 122.820 -0.484 0.000 2.371 93 A HA 0.733 2.800 4.320 -3.755 0.000 0.311 93 A C -0.151 177.242 177.584 -0.318 0.000 1.068 93 A CA -0.664 51.033 52.037 -0.567 0.000 0.744 93 A CB 0.761 19.088 19.000 -1.122 0.000 1.239 93 A HN 0.980 nan 8.150 nan 0.000 0.435 94 R N 2.123 122.483 120.500 -0.233 0.000 2.291 94 R HA 0.128 2.215 4.340 -3.755 0.000 0.333 94 R C -0.666 175.563 176.300 -0.118 0.000 1.082 94 R CA -0.101 55.867 56.100 -0.221 0.000 0.948 94 R CB 0.138 30.155 30.300 -0.473 0.000 1.009 94 R HN 0.885 nan 8.270 nan 0.000 0.460 95 D N 1.107 121.497 120.400 -0.016 0.000 2.446 95 D HA 0.013 2.401 4.640 -3.755 0.000 0.288 95 D C -0.248 176.116 176.300 0.105 0.000 1.195 95 D CA -0.378 53.651 54.000 0.049 0.000 1.095 95 D CB 0.383 41.248 40.800 0.108 0.000 1.153 95 D HN 0.541 nan 8.370 nan 0.000 0.568 96 H N 0.281 119.234 119.070 -0.195 0.000 2.948 96 H HA -0.041 4.201 4.556 -0.524 0.000 0.351 96 H C -0.047 175.106 175.328 -0.292 0.000 1.079 96 H CA 0.582 56.380 56.048 -0.417 0.000 1.407 96 H CB 0.741 29.878 29.762 -1.041 0.000 1.373 96 H HN 0.353 nan 8.280 nan 0.000 0.605 97 D N 2.342 122.304 120.400 -0.730 0.000 2.599 97 D HA 0.141 2.528 4.640 -3.755 0.000 0.249 97 D C 1.124 176.895 176.300 -0.881 0.000 1.313 97 D CA 0.385 53.963 54.000 -0.705 0.000 0.815 97 D CB 0.192 40.566 40.800 -0.710 0.000 1.077 97 D HN 0.904 nan 8.370 nan 0.000 0.492 98 G N 0.453 108.411 108.800 -1.403 0.000 2.339 98 G HA2 -0.324 1.383 3.960 -3.755 0.000 0.209 98 G HA3 -0.324 1.383 3.960 -3.755 0.000 0.209 98 G C 0.547 174.935 174.900 -0.854 0.000 1.015 98 G CA 0.239 44.728 45.100 -1.017 0.000 0.635 98 G HN 0.353 nan 8.290 nan 0.000 0.499 99 Y N -1.682 118.435 120.300 -0.306 0.000 2.494 99 Y HA 0.577 2.896 4.550 -3.718 0.000 0.271 99 Y C 0.663 176.579 175.900 0.026 0.000 1.113 99 Y CA -0.487 57.575 58.100 -0.064 0.000 1.240 99 Y CB 0.587 39.004 38.460 -0.070 0.000 1.268 99 Y HN 0.324 nan 8.280 nan 0.000 0.510 100 Y N -1.575 118.757 120.300 0.054 0.000 2.630 100 Y HA -0.148 2.145 4.550 -3.762 0.000 0.022 100 Y C -1.261 174.738 175.900 0.166 0.000 1.856 100 Y CA -1.053 57.080 58.100 0.056 0.000 1.334 100 Y CB -1.342 37.032 38.460 -0.143 0.000 1.991 100 Y HN 0.124 nan 8.280 nan 0.000 0.269 101 W N 2.455 123.773 121.300 0.029 0.000 2.719 101 W HA 0.740 3.150 4.660 -3.750 0.000 0.352 101 W C 0.668 177.236 176.519 0.082 0.000 1.085 101 W CA -0.668 56.691 57.345 0.024 0.000 1.187 101 W CB 1.260 30.678 29.460 -0.070 0.000 1.417 101 W HN 0.726 nan 8.180 nan 0.000 0.557 102 G N 0.747 109.753 108.800 0.344 0.000 2.563 102 G HA2 0.240 1.947 3.960 -3.755 0.000 0.283 102 G HA3 0.240 1.947 3.960 -3.755 0.000 0.283 102 G C 0.649 175.781 174.900 0.387 0.000 1.309 102 G CA -0.306 44.967 45.100 0.288 0.000 1.022 102 G HN 0.479 nan 8.290 nan 0.000 0.501 103 Q N -0.440 119.528 119.800 0.280 0.000 2.297 103 Q HA 0.226 2.313 4.340 -3.755 0.000 0.204 103 Q C 0.867 177.034 176.000 0.279 0.000 0.962 103 Q CA 1.262 57.223 55.803 0.263 0.000 0.879 103 Q CB -0.412 28.414 28.738 0.147 0.000 0.947 103 Q HN 1.871 nan 8.270 nan 0.000 0.462 104 G N 0.038 108.961 108.800 0.204 0.000 2.675 104 G HA2 -0.127 1.580 3.960 -3.755 0.000 0.686 104 G HA3 -0.127 1.580 3.960 -3.755 0.000 0.686 104 G C -1.177 173.714 174.900 -0.015 0.000 1.215 104 G CA -0.172 44.879 45.100 -0.080 0.000 0.777 104 G HN 0.327 nan 8.290 nan 0.000 0.638 105 T N 0.601 115.151 114.554 -0.006 0.000 2.841 105 T HA 0.570 2.667 4.350 -3.755 0.000 0.285 105 T C -0.301 174.410 174.700 0.019 0.000 0.991 105 T CA -0.436 61.673 62.100 0.014 0.000 0.966 105 T CB 1.119 70.010 68.868 0.038 0.000 0.962 105 T HN 1.387 nan 8.240 nan 0.000 0.438 106 L N 6.619 127.836 121.223 -0.009 0.000 2.290 106 L HA 0.685 2.772 4.340 -3.755 0.000 0.284 106 L C -0.822 176.046 176.870 -0.003 0.000 1.078 106 L CA 0.014 54.860 54.840 0.009 0.000 0.815 106 L CB 0.933 42.976 42.059 -0.027 0.000 1.162 106 L HN 0.448 nan 8.230 nan 0.000 0.435 107 V N 4.353 124.301 119.914 0.056 0.000 2.459 107 V HA 0.531 2.398 4.120 -3.755 0.000 0.295 107 V C -0.029 176.088 176.094 0.038 0.000 1.029 107 V CA -0.471 61.825 62.300 -0.005 0.000 0.874 107 V CB 1.868 33.627 31.823 -0.107 0.000 0.985 107 V HN 0.857 nan 8.190 nan 0.000 0.438 108 T N 4.266 118.820 114.554 -0.000 0.000 2.792 108 T HA 0.513 2.610 4.350 -3.755 0.000 0.280 108 T C -0.476 174.263 174.700 0.066 0.000 0.990 108 T CA -0.356 61.762 62.100 0.031 0.000 0.960 108 T CB 1.563 70.400 68.868 -0.052 0.000 0.939 108 T HN 0.321 nan 8.240 nan 0.000 0.439 109 V N 3.349 123.325 119.914 0.104 0.000 2.293 109 V HA 0.705 2.572 4.120 -3.755 0.000 0.275 109 V C 0.021 176.198 176.094 0.138 0.000 1.021 109 V CA -0.376 61.985 62.300 0.100 0.000 0.815 109 V CB 0.924 32.800 31.823 0.088 0.000 1.025 109 V HN 0.906 nan 8.190 nan 0.000 0.448 110 S N 3.167 118.963 115.700 0.159 0.000 2.550 110 S HA 0.716 2.934 4.470 -3.755 0.000 0.270 110 S C 0.689 175.363 174.600 0.122 0.000 1.145 110 S CA 0.282 58.592 58.200 0.183 0.000 0.852 110 S CB 2.171 65.600 63.200 0.382 0.000 1.119 110 S HN 0.812 nan 8.310 nan 0.000 0.465 111 A N 1.998 124.854 122.820 0.059 0.000 2.169 111 A HA 0.642 2.709 4.320 -3.755 0.000 0.212 111 A C 1.165 178.746 177.584 -0.004 0.000 1.153 111 A CA 0.802 52.854 52.037 0.024 0.000 0.756 111 A CB -0.827 18.173 19.000 0.000 0.000 0.813 111 A HN 1.276 nan 8.150 nan 0.000 0.471 112 A N 0.111 122.895 122.820 -0.060 0.000 2.406 112 A HA 0.426 2.493 4.320 -3.755 0.000 0.243 112 A C 0.395 177.979 177.584 -0.001 0.000 1.082 112 A CA 0.007 51.928 52.037 -0.194 0.000 0.786 112 A CB 0.082 18.643 19.000 -0.732 0.000 1.029 112 A HN 0.429 nan 8.150 nan 0.000 0.495 113 K N 0.069 120.465 120.400 -0.006 0.000 2.110 113 K HA 0.397 2.464 4.320 -3.755 0.000 0.263 113 K C -0.377 176.367 176.600 0.239 0.000 0.975 113 K CA -0.360 55.989 56.287 0.103 0.000 0.895 113 K CB 0.844 33.372 32.500 0.047 0.000 1.060 113 K HN 0.686 nan 8.250 nan 0.000 0.448 114 T N 2.541 117.237 114.554 0.237 0.000 2.902 114 T HA 0.083 2.180 4.350 -3.755 0.000 0.301 114 T C -0.583 174.264 174.700 0.245 0.000 1.012 114 T CA 0.200 62.467 62.100 0.279 0.000 1.151 114 T CB 0.432 69.409 68.868 0.181 0.000 0.946 114 T HN 0.534 nan 8.240 nan 0.000 0.542 115 T N 6.053 120.794 114.554 0.311 0.000 2.937 115 T HA 0.446 2.544 4.350 -3.755 0.000 0.297 115 T C -2.671 172.141 174.700 0.188 0.000 0.991 115 T CA -1.243 60.983 62.100 0.210 0.000 0.990 115 T CB 1.952 70.925 68.868 0.175 0.000 0.991 115 T HN 0.305 nan 8.240 nan 0.000 0.440 116 P HA 0.375 nan 4.420 nan 0.000 0.276 116 P C -2.710 174.560 177.300 -0.049 0.000 1.244 116 P CA -1.894 61.229 63.100 0.038 0.000 0.801 116 P CB -0.196 31.555 31.700 0.085 0.000 1.006 117 P HA 0.118 nan 4.420 nan 0.000 0.274 117 P C -0.544 176.684 177.300 -0.119 0.000 1.231 117 P CA -0.041 63.005 63.100 -0.089 0.000 0.790 117 P CB 0.494 32.069 31.700 -0.208 0.000 0.951 118 S N 0.438 116.039 115.700 -0.164 0.000 2.480 118 S HA 0.369 2.586 4.470 -3.755 0.000 0.286 118 S C -0.026 174.236 174.600 -0.563 0.000 1.180 118 S CA -0.617 57.353 58.200 -0.383 0.000 1.075 118 S CB 0.756 63.684 63.200 -0.454 0.000 0.996 118 S HN 0.202 nan 8.310 nan 0.000 0.487 119 V N 4.424 124.012 119.914 -0.543 0.000 2.384 119 V HA 0.427 2.294 4.120 -3.755 0.000 0.287 119 V C -1.376 174.495 176.094 -0.371 0.000 1.020 119 V CA -0.604 61.473 62.300 -0.371 0.000 0.850 119 V CB 0.473 32.174 31.823 -0.203 0.000 0.987 119 V HN 0.776 nan 8.190 nan 0.000 0.436 120 Y N 6.056 126.371 120.300 0.026 0.000 2.376 120 Y HA 0.568 2.865 4.550 -3.754 0.000 0.340 120 Y C -2.256 173.675 175.900 0.051 0.000 0.965 120 Y CA -3.291 54.832 58.100 0.037 0.000 1.078 120 Y CB 2.028 40.513 38.460 0.042 0.000 1.193 120 Y HN 0.424 nan 8.280 nan 0.000 0.452 121 P HA 0.257 nan 4.420 nan 0.000 0.278 121 P C -0.905 176.488 177.300 0.155 0.000 1.238 121 P CA -0.212 62.991 63.100 0.172 0.000 0.794 121 P CB 1.345 33.137 31.700 0.153 0.000 0.955 122 L N 2.049 123.355 121.223 0.139 0.000 2.313 122 L HA 0.591 2.678 4.340 -3.755 0.000 0.273 122 L C 0.465 177.345 176.870 0.018 0.000 1.028 122 L CA -0.702 54.188 54.840 0.084 0.000 0.871 122 L CB 1.062 43.174 42.059 0.089 0.000 1.242 122 L HN 0.346 nan 8.230 nan 0.000 0.434 123 A N 4.087 126.930 122.820 0.039 0.000 2.312 123 A HA 0.871 2.938 4.320 -3.755 0.000 0.328 123 A C -2.297 175.315 177.584 0.047 0.000 1.158 123 A CA -1.394 50.661 52.037 0.031 0.000 0.821 123 A CB 0.349 19.455 19.000 0.176 0.000 1.170 123 A HN 0.447 nan 8.150 nan 0.000 0.490 124 P HA 0.198 nan 4.420 nan 0.000 0.267 124 P C 1.085 178.439 177.300 0.089 0.000 1.200 124 P CA 0.485 63.624 63.100 0.066 0.000 0.772 124 P CB 0.740 32.500 31.700 0.100 0.000 0.855 125 G N 0.938 109.773 108.800 0.059 0.000 2.662 125 G HA2 -0.006 1.701 3.960 -3.755 0.000 0.215 125 G HA3 -0.006 1.701 3.960 -3.755 0.000 0.215 125 G C -0.251 174.683 174.900 0.057 0.000 1.310 125 G CA 0.239 45.370 45.100 0.053 0.000 0.849 125 G HN 0.528 nan 8.290 nan 0.000 0.568 126 S N -0.162 115.566 115.700 0.046 0.000 2.680 126 S HA 0.677 2.894 4.470 -3.755 0.000 0.140 126 S C -0.433 174.189 174.600 0.036 0.000 1.357 126 S CA -0.122 58.103 58.200 0.042 0.000 1.201 126 S CB 1.053 64.271 63.200 0.031 0.000 1.547 126 S HN 0.840 nan 8.310 nan 0.000 0.411 127 A N 1.101 123.948 122.820 0.044 0.000 2.479 127 A HA 0.948 3.015 4.320 -3.755 0.000 0.296 127 A C 0.898 178.507 177.584 0.042 0.000 1.121 127 A CA -0.362 51.698 52.037 0.037 0.000 0.743 127 A CB 0.640 19.660 19.000 0.033 0.000 1.323 127 A HN 0.854 nan 8.150 nan 0.000 0.415 128 A N -0.253 122.587 122.820 0.033 0.000 2.272 128 A HA -0.036 2.031 4.320 -3.755 0.000 0.213 128 A C 1.213 178.820 177.584 0.039 0.000 1.183 128 A CA 1.482 53.538 52.037 0.031 0.000 0.719 128 A CB -0.928 18.086 19.000 0.023 0.000 0.771 128 A HN 1.125 nan 8.150 nan 0.000 0.484 129 Q N -1.142 118.690 119.800 0.054 0.000 2.260 129 Q HA -0.261 1.827 4.340 -3.755 0.000 0.298 129 Q C 0.922 176.952 176.000 0.050 0.000 1.123 129 Q CA 1.052 56.895 55.803 0.066 0.000 0.953 129 Q CB -1.132 27.668 28.738 0.103 0.000 1.297 129 Q HN 0.615 nan 8.270 nan 0.000 0.532 130 T N -1.210 113.365 114.554 0.036 0.000 3.129 130 T HA 0.045 2.143 4.350 -3.755 0.000 0.251 130 T C 1.133 175.848 174.700 0.025 0.000 1.117 130 T CA 0.654 62.770 62.100 0.027 0.000 1.034 130 T CB 0.048 68.928 68.868 0.020 0.000 0.968 130 T HN 0.502 nan 8.240 nan 0.000 0.526 131 N N 1.150 119.867 118.700 0.028 0.000 2.166 131 N HA -0.129 2.358 4.740 -3.755 0.000 0.186 131 N C 1.384 176.907 175.510 0.021 0.000 1.019 131 N CA 1.234 54.298 53.050 0.022 0.000 0.856 131 N CB -0.275 38.225 38.487 0.022 0.000 0.993 131 N HN 0.524 nan 8.380 nan 0.000 0.426 132 S N -1.512 114.204 115.700 0.026 0.000 2.044 132 S HA -0.140 2.077 4.470 -3.755 0.000 0.248 132 S C -0.407 174.208 174.600 0.026 0.000 1.146 132 S CA 0.526 58.741 58.200 0.024 0.000 1.370 132 S CB -0.968 62.242 63.200 0.017 0.000 1.698 132 S HN 0.232 nan 8.310 nan 0.000 0.578 133 M N 2.176 121.791 119.600 0.024 0.000 2.204 133 M HA 0.610 2.837 4.480 -3.755 0.000 0.293 133 M C -0.600 175.711 176.300 0.017 0.000 0.994 133 M CA -0.411 54.899 55.300 0.016 0.000 0.925 133 M CB 1.395 33.997 32.600 0.004 0.000 1.577 133 M HN 0.267 nan 8.290 nan 0.000 0.439 134 V N 3.703 123.628 119.914 0.018 0.000 2.483 134 V HA 0.645 2.512 4.120 -3.755 0.000 0.295 134 V C -0.360 175.678 176.094 -0.093 0.000 1.035 134 V CA 0.035 62.335 62.300 0.000 0.000 0.896 134 V CB 2.039 33.916 31.823 0.090 0.000 0.986 134 V HN 0.918 nan 8.190 nan 0.000 0.447 135 T N 8.397 122.885 114.554 -0.110 0.000 2.767 135 T HA 0.651 2.748 4.350 -3.755 0.000 0.284 135 T C -0.335 174.221 174.700 -0.240 0.000 0.973 135 T CA -0.074 61.931 62.100 -0.157 0.000 0.996 135 T CB 0.874 69.699 68.868 -0.073 0.000 0.927 135 T HN 0.540 nan 8.240 nan 0.000 0.456 136 L N 1.624 122.635 121.223 -0.353 0.000 2.256 136 L HA 0.983 3.070 4.340 -3.755 0.000 0.261 136 L C 0.652 177.381 176.870 -0.236 0.000 1.022 136 L CA -0.991 53.626 54.840 -0.372 0.000 0.828 136 L CB 1.914 43.614 42.059 -0.598 0.000 1.374 136 L HN 0.776 nan 8.230 nan 0.000 0.436 137 G N -1.172 107.617 108.800 -0.018 0.000 2.682 137 G HA2 0.601 2.309 3.960 -3.755 0.000 0.290 137 G HA3 0.601 2.309 3.960 -3.755 0.000 0.290 137 G C -2.208 172.964 174.900 0.455 0.000 1.425 137 G CA -0.352 44.893 45.100 0.242 0.000 0.807 137 G HN 0.583 nan 8.290 nan 0.000 0.482 138 c N -0.254 118.617 118.600 0.453 0.000 2.609 138 c HA 0.682 2.999 4.570 -3.755 0.000 0.313 138 c C -0.602 173.605 174.090 0.195 0.000 1.175 138 c CA -0.605 55.864 56.329 0.235 0.000 1.434 138 c CB 0.962 43.483 42.510 0.018 0.000 2.005 138 c HN 0.776 nan 8.230 nan 0.000 0.471 139 L N 4.667 125.995 121.223 0.174 0.000 2.272 139 L HA 0.717 2.804 4.340 -3.755 0.000 0.289 139 L C -0.623 176.307 176.870 0.100 0.000 1.032 139 L CA 0.183 55.130 54.840 0.179 0.000 0.810 139 L CB 1.237 43.447 42.059 0.252 0.000 1.205 139 L HN 0.503 nan 8.230 nan 0.000 0.422 140 V N 5.542 125.519 119.914 0.106 0.000 2.293 140 V HA 0.465 2.333 4.120 -3.755 0.000 0.275 140 V C -0.127 176.086 176.094 0.199 0.000 1.021 140 V CA -0.656 61.683 62.300 0.065 0.000 0.815 140 V CB 0.761 32.594 31.823 0.017 0.000 1.025 140 V HN 0.786 nan 8.190 nan 0.000 0.448 141 K N 3.362 123.842 120.400 0.134 0.000 2.324 141 K HA 0.679 2.747 4.320 -3.755 0.000 0.253 141 K C 0.501 177.191 176.600 0.149 0.000 0.932 141 K CA 0.156 56.541 56.287 0.163 0.000 0.799 141 K CB 1.767 34.376 32.500 0.182 0.000 1.154 141 K HN 0.918 nan 8.250 nan 0.000 0.425 142 G N 3.563 112.426 108.800 0.104 0.000 2.353 142 G HA2 -0.258 1.449 3.960 -3.755 0.000 0.294 142 G HA3 -0.258 1.449 3.960 -3.755 0.000 0.294 142 G C -0.946 174.012 174.900 0.098 0.000 1.077 142 G CA 0.802 45.936 45.100 0.056 0.000 1.098 142 G HN 0.680 nan 8.290 nan 0.000 0.511 143 Y N -1.853 118.476 120.300 0.048 0.000 2.570 143 Y HA 0.886 3.183 4.550 -3.755 0.000 0.345 143 Y C -0.655 175.397 175.900 0.254 0.000 1.014 143 Y CA -3.053 55.033 58.100 -0.023 0.000 1.063 143 Y CB 1.643 39.880 38.460 -0.371 0.000 1.272 143 Y HN 0.449 nan 8.280 nan 0.000 0.477 144 F N 3.561 123.664 119.950 0.255 0.000 2.635 144 F HA 0.648 2.923 4.527 -3.754 0.000 0.314 144 F C -2.957 173.100 175.800 0.428 0.000 1.119 144 F CA -2.114 56.087 58.000 0.334 0.000 1.000 144 F CB 2.489 41.596 39.000 0.177 0.000 1.278 144 F HN 0.444 nan 8.300 nan 0.000 0.446 145 P HA 0.212 nan 4.420 nan 0.000 0.297 145 P C -0.941 176.321 177.300 -0.064 0.000 1.307 145 P CA -0.282 62.364 63.100 -0.756 0.000 0.773 145 P CB 0.997 32.269 31.700 -0.713 0.000 1.265 146 E N 0.325 120.358 120.200 -0.278 0.000 2.408 146 E HA 0.151 2.248 4.350 -3.755 0.000 0.259 146 E C -1.795 174.741 176.600 -0.108 0.000 1.110 146 E CA -0.732 55.569 56.400 -0.164 0.000 0.929 146 E CB -0.336 29.128 29.700 -0.393 0.000 0.971 146 E HN 0.429 nan 8.360 nan 0.000 0.438 147 P HA 0.298 nan 4.420 nan 0.000 0.292 147 P C -0.801 176.462 177.300 -0.061 0.000 1.304 147 P CA -0.576 62.492 63.100 -0.054 0.000 0.848 147 P CB 1.130 32.791 31.700 -0.065 0.000 1.260 148 V N -3.730 116.102 119.914 -0.138 0.000 3.046 148 V HA 0.906 2.773 4.120 -3.755 0.000 0.316 148 V C -0.365 175.656 176.094 -0.121 0.000 1.104 148 V CA -0.768 61.410 62.300 -0.203 0.000 1.006 148 V CB 1.180 32.744 31.823 -0.431 0.000 1.058 148 V HN 0.768 nan 8.190 nan 0.000 0.440 149 T N -0.421 114.062 114.554 -0.118 0.000 2.841 149 T HA 0.823 2.920 4.350 -3.755 0.000 0.283 149 T C -0.787 173.843 174.700 -0.116 0.000 1.000 149 T CA -0.698 61.348 62.100 -0.089 0.000 0.977 149 T CB 1.498 70.323 68.868 -0.072 0.000 0.979 149 T HN 0.982 nan 8.240 nan 0.000 0.446 150 V N 3.025 122.877 119.914 -0.103 0.000 2.525 150 V HA 0.713 2.581 4.120 -3.755 0.000 0.299 150 V C 0.339 176.346 176.094 -0.145 0.000 1.034 150 V CA -0.761 61.440 62.300 -0.165 0.000 0.863 150 V CB 1.514 33.251 31.823 -0.143 0.000 0.999 150 V HN 1.289 nan 8.190 nan 0.000 0.423 151 T N 0.010 114.434 114.554 -0.216 0.000 2.926 151 T HA 0.776 2.873 4.350 -3.755 0.000 0.289 151 T C -1.337 173.191 174.700 -0.287 0.000 1.054 151 T CA -0.724 61.301 62.100 -0.125 0.000 1.015 151 T CB 2.044 70.876 68.868 -0.059 0.000 1.167 151 T HN 0.457 nan 8.240 nan 0.000 0.526 152 W N 0.468 121.752 121.300 -0.026 0.000 2.683 152 W HA 0.545 2.952 4.660 -3.755 0.000 0.329 152 W C 0.191 176.703 176.519 -0.012 0.000 1.037 152 W CA -0.493 56.840 57.345 -0.021 0.000 1.232 152 W CB 0.713 30.154 29.460 -0.032 0.000 1.390 152 W HN 0.980 nan 8.180 nan 0.000 0.465 153 N N 2.739 121.559 118.700 0.200 0.000 2.725 153 N HA -0.252 2.236 4.740 -3.755 0.000 0.251 153 N C 0.054 175.607 175.510 0.072 0.000 1.031 153 N CA 0.825 53.949 53.050 0.124 0.000 0.720 153 N CB -0.798 37.772 38.487 0.137 0.000 0.930 153 N HN 0.524 nan 8.380 nan 0.000 0.543 154 S N -1.873 113.847 115.700 0.033 0.000 3.581 154 S HA -0.200 2.017 4.470 -3.755 0.000 0.354 154 S C 1.435 176.050 174.600 0.023 0.000 1.059 154 S CA 1.578 59.784 58.200 0.011 0.000 1.060 154 S CB -1.581 61.624 63.200 0.008 0.000 0.908 154 S HN 1.236 nan 8.310 nan 0.000 0.475 155 G N -0.823 108.002 108.800 0.043 0.000 2.199 155 G HA2 -0.354 1.354 3.960 -3.755 0.000 0.254 155 G HA3 -0.354 1.354 3.960 -3.755 0.000 0.254 155 G C 0.898 175.828 174.900 0.050 0.000 0.982 155 G CA 0.695 45.823 45.100 0.046 0.000 0.632 155 G HN 0.915 nan 8.290 nan 0.000 0.529 156 S N -0.277 115.457 115.700 0.057 0.000 2.383 156 S HA 0.138 2.355 4.470 -3.755 0.000 0.227 156 S C 1.138 175.768 174.600 0.052 0.000 1.026 156 S CA 0.695 58.925 58.200 0.049 0.000 0.981 156 S CB 0.013 63.244 63.200 0.052 0.000 0.818 156 S HN 0.470 nan 8.310 nan 0.000 0.472 157 L N 2.536 123.807 121.223 0.081 0.000 2.270 157 L HA 0.257 2.344 4.340 -3.755 0.000 0.286 157 L C 0.862 177.769 176.870 0.061 0.000 1.059 157 L CA -0.442 54.435 54.840 0.062 0.000 0.839 157 L CB 0.941 43.048 42.059 0.080 0.000 1.221 157 L HN 0.257 nan 8.230 nan 0.000 0.431 158 S N -0.919 114.789 115.700 0.015 0.000 2.641 158 S HA 0.113 2.330 4.470 -3.755 0.000 0.239 158 S C 0.779 175.350 174.600 -0.049 0.000 1.081 158 S CA -0.375 57.826 58.200 0.002 0.000 0.904 158 S CB 0.249 63.450 63.200 0.002 0.000 0.803 158 S HN 0.452 nan 8.310 nan 0.000 0.510 159 S N 1.550 117.214 115.700 -0.060 0.000 2.562 159 S HA 0.514 2.731 4.470 -3.755 0.000 0.281 159 S C 1.198 175.709 174.600 -0.147 0.000 1.333 159 S CA 0.108 58.253 58.200 -0.091 0.000 1.052 159 S CB 0.428 63.590 63.200 -0.063 0.000 0.884 159 S HN 1.252 nan 8.310 nan 0.000 0.506 160 G N 1.077 109.755 108.800 -0.204 0.000 2.160 160 G HA2 -0.222 1.485 3.960 -3.755 0.000 0.251 160 G HA3 -0.222 1.485 3.960 -3.755 0.000 0.251 160 G C -0.066 174.591 174.900 -0.403 0.000 1.008 160 G CA 0.026 44.962 45.100 -0.272 0.000 0.724 160 G HN 0.727 nan 8.290 nan 0.000 0.514 161 V N 2.273 121.934 119.914 -0.422 0.000 2.394 161 V HA 0.526 2.394 4.120 -3.755 0.000 0.282 161 V C 0.050 175.827 176.094 -0.528 0.000 1.031 161 V CA -0.827 61.248 62.300 -0.375 0.000 0.881 161 V CB 1.449 33.195 31.823 -0.127 0.000 0.982 161 V HN 0.374 nan 8.190 nan 0.000 0.451 162 H N 2.459 121.421 119.070 -0.180 0.000 2.708 162 H HA 0.410 2.714 4.556 -3.755 0.000 0.320 162 H C -0.525 174.523 175.328 -0.467 0.000 0.991 162 H CA -0.440 55.379 56.048 -0.383 0.000 1.243 162 H CB 1.875 31.295 29.762 -0.569 0.000 1.446 162 H HN 0.518 nan 8.280 nan 0.000 0.502 163 T N 4.649 119.051 114.554 -0.253 0.000 2.771 163 T HA 0.335 2.432 4.350 -3.755 0.000 0.281 163 T C 0.039 174.622 174.700 -0.195 0.000 0.982 163 T CA -0.533 61.503 62.100 -0.107 0.000 0.978 163 T CB 0.273 69.159 68.868 0.031 0.000 0.930 163 T HN 0.210 nan 8.240 nan 0.000 0.447 164 F N 3.587 123.613 119.950 0.127 0.000 2.410 164 F HA 0.399 2.674 4.527 -3.754 0.000 0.349 164 F C -1.888 173.974 175.800 0.103 0.000 1.117 164 F CA -2.742 55.321 58.000 0.105 0.000 1.104 164 F CB 0.444 39.500 39.000 0.093 0.000 1.122 164 F HN 0.312 nan 8.300 nan 0.000 0.483 165 P HA -0.045 nan 4.420 nan 0.000 0.263 165 P C -0.466 176.959 177.300 0.208 0.000 1.168 165 P CA 0.051 63.259 63.100 0.181 0.000 0.759 165 P CB 0.334 32.124 31.700 0.151 0.000 0.782 166 A N 3.403 126.343 122.820 0.200 0.000 2.520 166 A HA 0.239 2.306 4.320 -3.755 0.000 0.235 166 A C -0.011 177.745 177.584 0.287 0.000 1.065 166 A CA 0.143 52.334 52.037 0.256 0.000 0.764 166 A CB 0.007 19.145 19.000 0.230 0.000 1.002 166 A HN 0.389 nan 8.150 nan 0.000 0.502 167 V N 3.388 123.453 119.914 0.251 0.000 2.448 167 V HA 0.308 2.175 4.120 -3.755 0.000 0.295 167 V C -0.376 175.735 176.094 0.027 0.000 1.025 167 V CA -0.556 61.833 62.300 0.149 0.000 0.859 167 V CB 1.448 33.318 31.823 0.078 0.000 0.988 167 V HN 0.802 nan 8.190 nan 0.000 0.431 168 L N 5.246 126.395 121.223 -0.123 0.000 2.278 168 L HA 0.581 2.668 4.340 -3.755 0.000 0.287 168 L C -0.208 176.535 176.870 -0.211 0.000 1.072 168 L CA 0.296 54.886 54.840 -0.416 0.000 0.819 168 L CB 1.070 42.808 42.059 -0.535 0.000 1.176 168 L HN 0.837 nan 8.230 nan 0.000 0.435 169 Q N 3.520 123.201 119.800 -0.198 0.000 2.292 169 Q HA 0.468 2.555 4.340 -3.755 0.000 0.270 169 Q C -0.288 175.631 176.000 -0.134 0.000 1.024 169 Q CA -0.209 55.519 55.803 -0.124 0.000 0.768 169 Q CB 1.618 30.311 28.738 -0.075 0.000 1.250 169 Q HN 0.604 nan 8.270 nan 0.000 0.447 170 S N 4.626 120.254 115.700 -0.120 0.000 3.405 170 S HA -0.198 2.019 4.470 -3.755 0.000 0.373 170 S C -0.392 174.113 174.600 -0.158 0.000 0.939 170 S CA 1.179 59.308 58.200 -0.117 0.000 1.295 170 S CB -1.530 61.621 63.200 -0.083 0.000 0.919 170 S HN 0.950 nan 8.310 nan 0.000 0.535 171 D N -1.696 118.575 120.400 -0.216 0.000 3.046 171 D HA -0.201 2.187 4.640 -3.755 0.000 0.210 171 D C -0.173 175.944 176.300 -0.304 0.000 1.124 171 D CA 1.826 55.637 54.000 -0.314 0.000 0.986 171 D CB -0.838 39.769 40.800 -0.323 0.000 1.118 171 D HN 0.666 nan 8.370 nan 0.000 0.416 172 L N -0.215 120.874 121.223 -0.222 0.000 2.381 172 L HA 0.536 2.623 4.340 -3.755 0.000 0.268 172 L C -0.105 176.601 176.870 -0.274 0.000 0.997 172 L CA -1.131 53.626 54.840 -0.139 0.000 0.818 172 L CB 1.326 43.339 42.059 -0.077 0.000 1.310 172 L HN -0.170 nan 8.230 nan 0.000 0.416 173 Y N 0.354 120.463 120.300 -0.318 0.000 2.316 173 Y HA 0.515 2.813 4.550 -3.754 0.000 0.324 173 Y C 0.424 176.026 175.900 -0.497 0.000 1.267 173 Y CA -0.104 57.676 58.100 -0.533 0.000 1.311 173 Y CB 1.882 39.740 38.460 -1.003 0.000 1.267 173 Y HN 0.390 nan 8.280 nan 0.000 0.516 174 T N 3.675 118.211 114.554 -0.029 0.000 3.032 174 T HA 0.583 2.680 4.350 -3.755 0.000 0.312 174 T C -1.528 173.304 174.700 0.219 0.000 1.078 174 T CA -0.704 61.468 62.100 0.119 0.000 1.028 174 T CB 1.066 69.985 68.868 0.086 0.000 1.091 174 T HN 0.489 nan 8.240 nan 0.000 0.457 175 L N 0.572 121.977 121.223 0.303 0.000 2.322 175 L HA 1.070 3.157 4.340 -3.755 0.000 0.252 175 L C -0.464 176.548 176.870 0.238 0.000 1.055 175 L CA -0.883 54.117 54.840 0.267 0.000 0.849 175 L CB 1.655 43.889 42.059 0.292 0.000 1.446 175 L HN 0.671 nan 8.230 nan 0.000 0.416 176 S N -0.784 115.087 115.700 0.285 0.000 2.618 176 S HA 0.896 3.113 4.470 -3.755 0.000 0.277 176 S C -0.822 174.070 174.600 0.487 0.000 1.138 176 S CA -0.333 58.056 58.200 0.316 0.000 0.844 176 S CB 1.352 64.684 63.200 0.219 0.000 1.127 176 S HN 1.182 nan 8.310 nan 0.000 0.474 177 S N 0.738 116.714 115.700 0.459 0.000 2.575 177 S HA 0.729 2.946 4.470 -3.755 0.000 0.278 177 S C -0.817 174.083 174.600 0.500 0.000 1.139 177 S CA -0.402 58.084 58.200 0.476 0.000 0.954 177 S CB 1.208 64.685 63.200 0.461 0.000 1.054 177 S HN 1.397 nan 8.310 nan 0.000 0.483 178 S N 2.836 118.748 115.700 0.352 0.000 2.593 178 S HA 0.857 3.074 4.470 -3.755 0.000 0.297 178 S C -0.713 173.723 174.600 -0.275 0.000 1.112 178 S CA -0.719 57.542 58.200 0.102 0.000 1.043 178 S CB 1.641 64.963 63.200 0.203 0.000 1.054 178 S HN 0.872 nan 8.310 nan 0.000 0.516 179 V N 1.562 121.098 119.914 -0.630 0.000 2.656 179 V HA 0.674 2.541 4.120 -3.755 0.000 0.307 179 V C -0.957 174.873 176.094 -0.441 0.000 1.051 179 V CA -0.252 61.600 62.300 -0.747 0.000 0.893 179 V CB 2.332 33.320 31.823 -1.390 0.000 0.999 179 V HN 1.126 nan 8.190 nan 0.000 0.426 180 T N 6.234 120.613 114.554 -0.292 0.000 2.842 180 T HA 0.542 2.639 4.350 -3.755 0.000 0.308 180 T C -0.409 174.203 174.700 -0.146 0.000 1.041 180 T CA -0.243 61.752 62.100 -0.174 0.000 0.964 180 T CB 0.977 69.795 68.868 -0.083 0.000 0.972 180 T HN 0.919 nan 8.240 nan 0.000 0.460 181 V N 1.853 121.692 119.914 -0.126 0.000 2.994 181 V HA 0.816 2.683 4.120 -3.755 0.000 0.318 181 V C -2.992 173.100 176.094 -0.004 0.000 1.085 181 V CA -3.469 58.796 62.300 -0.059 0.000 0.998 181 V CB 1.504 33.304 31.823 -0.038 0.000 1.063 181 V HN 0.372 nan 8.190 nan 0.000 0.447 182 P HA 0.161 nan 4.420 nan 0.000 0.268 182 P C 0.922 178.267 177.300 0.075 0.000 1.204 182 P CA 0.478 63.600 63.100 0.037 0.000 0.768 182 P CB 0.832 32.551 31.700 0.031 0.000 0.842 183 S N 0.808 116.555 115.700 0.078 0.000 2.442 183 S HA -0.158 2.060 4.470 -3.755 0.000 0.236 183 S C 1.627 176.281 174.600 0.090 0.000 1.007 183 S CA 1.399 59.667 58.200 0.114 0.000 0.965 183 S CB -1.151 62.104 63.200 0.092 0.000 0.773 183 S HN 0.393 nan 8.310 nan 0.000 0.504 184 S N 2.086 117.822 115.700 0.060 0.000 2.383 184 S HA -0.126 2.092 4.470 -3.755 0.000 0.229 184 S C 2.230 176.859 174.600 0.048 0.000 1.030 184 S CA 1.749 59.973 58.200 0.040 0.000 1.002 184 S CB -0.943 62.275 63.200 0.030 0.000 0.829 184 S HN 0.952 nan 8.310 nan 0.000 0.467 185 T N -3.333 111.270 114.554 0.081 0.000 3.051 185 T HA 0.098 2.195 4.350 -3.755 0.000 0.255 185 T C -0.029 174.770 174.700 0.166 0.000 1.085 185 T CA -0.267 61.891 62.100 0.097 0.000 1.109 185 T CB -0.103 68.819 68.868 0.089 0.000 0.921 185 T HN 0.495 nan 8.240 nan 0.000 0.488 186 W N 1.986 123.286 121.300 0.001 0.000 2.785 186 W HA 0.545 2.952 4.660 -3.754 0.000 0.333 186 W C -2.659 173.865 176.519 0.008 0.000 1.062 186 W CA -2.533 54.816 57.345 0.008 0.000 1.233 186 W CB 2.297 31.760 29.460 0.004 0.000 1.413 186 W HN -0.161 nan 8.180 nan 0.000 0.489 187 P HA -0.100 nan 4.420 nan 0.000 0.236 187 P C 1.443 178.460 177.300 -0.471 0.000 1.177 187 P CA 1.498 63.848 63.100 -1.250 0.000 0.773 187 P CB 0.253 31.278 31.700 -1.125 0.000 0.878 188 S N -0.988 114.568 115.700 -0.239 0.000 2.383 188 S HA -0.137 2.080 4.470 -3.755 0.000 0.229 188 S C 0.862 175.435 174.600 -0.045 0.000 1.030 188 S CA 0.906 59.038 58.200 -0.113 0.000 1.002 188 S CB -0.868 62.292 63.200 -0.066 0.000 0.829 188 S HN 0.206 nan 8.310 nan 0.000 0.467 189 E N 2.091 122.297 120.200 0.009 0.000 2.175 189 E HA 0.361 2.458 4.350 -3.755 0.000 0.278 189 E C -0.302 176.390 176.600 0.153 0.000 0.969 189 E CA -0.422 56.022 56.400 0.073 0.000 0.796 189 E CB 1.369 31.122 29.700 0.089 0.000 1.104 189 E HN 0.440 nan 8.360 nan 0.000 0.395 190 T N -0.398 114.240 114.554 0.141 0.000 2.901 190 T HA 0.325 2.422 4.350 -3.755 0.000 0.301 190 T C -0.036 174.817 174.700 0.254 0.000 1.012 190 T CA -0.724 61.499 62.100 0.204 0.000 1.135 190 T CB 0.666 69.615 68.868 0.134 0.000 0.936 190 T HN 0.090 nan 8.240 nan 0.000 0.539 191 V N 3.625 123.742 119.914 0.338 0.000 2.487 191 V HA 0.565 2.432 4.120 -3.755 0.000 0.298 191 V C 0.071 176.343 176.094 0.298 0.000 1.028 191 V CA -0.697 61.779 62.300 0.293 0.000 0.860 191 V CB 2.098 34.038 31.823 0.195 0.000 0.991 191 V HN 1.174 nan 8.190 nan 0.000 0.427 192 T N 3.492 118.216 114.554 0.283 0.000 2.848 192 T HA 0.355 2.452 4.350 -3.755 0.000 0.285 192 T C -0.309 174.387 174.700 -0.006 0.000 0.995 192 T CA -0.416 61.772 62.100 0.146 0.000 0.970 192 T CB 1.179 70.090 68.868 0.072 0.000 0.976 192 T HN 0.952 nan 8.240 nan 0.000 0.441 193 c N 4.067 122.436 118.600 -0.384 0.000 2.307 193 c HA 0.636 2.953 4.570 -3.755 0.000 0.340 193 c C 0.075 173.872 174.090 -0.488 0.000 1.275 193 c CA -1.237 54.519 56.329 -0.956 0.000 1.811 193 c CB -0.703 40.897 42.510 -1.517 0.000 2.372 193 c HN 0.766 nan 8.230 nan 0.000 0.531 194 N N 3.139 121.586 118.700 -0.421 0.000 2.419 194 N HA 0.552 3.039 4.740 -3.755 0.000 0.277 194 N C -1.017 174.338 175.510 -0.258 0.000 1.006 194 N CA -0.273 52.626 53.050 -0.252 0.000 0.923 194 N CB 2.034 40.424 38.487 -0.161 0.000 1.140 194 N HN 0.644 nan 8.380 nan 0.000 0.488 195 V N 0.721 120.513 119.914 -0.205 0.000 2.656 195 V HA 0.766 2.633 4.120 -3.755 0.000 0.307 195 V C -0.380 175.630 176.094 -0.138 0.000 1.051 195 V CA -0.818 61.369 62.300 -0.189 0.000 0.893 195 V CB 1.662 33.363 31.823 -0.204 0.000 0.999 195 V HN 0.837 nan 8.190 nan 0.000 0.426 196 A N 2.507 125.251 122.820 -0.126 0.000 2.435 196 A HA 0.825 2.892 4.320 -3.755 0.000 0.304 196 A C -1.300 176.241 177.584 -0.073 0.000 1.064 196 A CA -0.520 51.463 52.037 -0.089 0.000 0.727 196 A CB 1.463 20.415 19.000 -0.081 0.000 1.284 196 A HN 1.062 nan 8.150 nan 0.000 0.415 197 H N 3.257 122.226 119.070 -0.168 0.000 2.716 197 H HA 0.426 2.729 4.556 -3.754 0.000 0.260 197 H C -2.213 173.048 175.328 -0.112 0.000 1.280 197 H CA -1.990 53.947 56.048 -0.184 0.000 1.506 197 H CB 1.373 31.017 29.762 -0.197 0.000 1.514 197 H HN 0.316 nan 8.280 nan 0.000 0.502 198 P HA -0.170 nan 4.420 nan 0.000 0.219 198 P C 1.217 178.346 177.300 -0.285 0.000 1.146 198 P CA 1.461 64.430 63.100 -0.219 0.000 0.808 198 P CB 0.194 31.797 31.700 -0.162 0.000 0.779 199 A N 0.524 123.039 122.820 -0.509 0.000 2.070 199 A HA -0.095 1.972 4.320 -3.755 0.000 0.220 199 A C 2.053 179.489 177.584 -0.246 0.000 1.159 199 A CA 1.950 53.751 52.037 -0.393 0.000 0.656 199 A CB -1.013 17.719 19.000 -0.448 0.000 0.800 199 A HN 0.404 nan 8.150 nan 0.000 0.453 200 S N -2.530 113.024 115.700 -0.243 0.000 2.730 200 S HA 0.301 2.519 4.470 -3.755 0.000 0.244 200 S C 0.476 175.064 174.600 -0.019 0.000 1.022 200 S CA 0.687 58.876 58.200 -0.017 0.000 1.014 200 S CB -0.269 63.036 63.200 0.176 0.000 0.963 200 S HN 0.680 nan 8.310 nan 0.000 0.540 201 S N 1.136 116.794 115.700 -0.070 0.000 3.477 201 S HA -0.154 2.064 4.470 -3.755 0.000 0.357 201 S C 0.291 174.876 174.600 -0.024 0.000 1.083 201 S CA 1.133 59.303 58.200 -0.049 0.000 1.042 201 S CB -2.423 60.755 63.200 -0.037 0.000 0.911 201 S HN 0.782 nan 8.310 nan 0.000 0.490 202 T N 2.616 117.169 114.554 -0.002 0.000 2.814 202 T HA 0.322 2.420 4.350 -3.755 0.000 0.297 202 T C 0.298 174.983 174.700 -0.025 0.000 0.956 202 T CA 0.119 62.222 62.100 0.006 0.000 1.123 202 T CB 0.582 69.477 68.868 0.044 0.000 0.902 202 T HN 0.249 nan 8.240 nan 0.000 0.528 203 K N 2.631 123.010 120.400 -0.036 0.000 2.463 203 K HA 0.601 2.669 4.320 -3.755 0.000 0.255 203 K C -1.300 175.266 176.600 -0.057 0.000 0.942 203 K CA -0.705 55.551 56.287 -0.051 0.000 0.814 203 K CB 2.079 34.553 32.500 -0.044 0.000 1.122 203 K HN 0.289 nan 8.250 nan 0.000 0.425 204 V N 2.247 122.113 119.914 -0.079 0.000 2.540 204 V HA 0.279 2.147 4.120 -3.755 0.000 0.302 204 V C -0.899 175.137 176.094 -0.097 0.000 1.035 204 V CA -0.888 61.362 62.300 -0.084 0.000 0.873 204 V CB 1.940 33.701 31.823 -0.103 0.000 0.992 204 V HN 0.681 nan 8.190 nan 0.000 0.428 205 D N 3.329 123.685 120.400 -0.073 0.000 2.458 205 D HA 0.287 2.674 4.640 -3.755 0.000 0.258 205 D C -0.204 176.064 176.300 -0.053 0.000 1.134 205 D CA -0.413 53.543 54.000 -0.073 0.000 0.915 205 D CB 1.487 42.261 40.800 -0.042 0.000 1.028 205 D HN 0.363 nan 8.370 nan 0.000 0.508 206 K N 1.759 122.111 120.400 -0.079 0.000 2.273 206 K HA 0.132 2.199 4.320 -3.755 0.000 0.287 206 K C 0.177 176.785 176.600 0.014 0.000 1.089 206 K CA -0.515 55.753 56.287 -0.032 0.000 0.909 206 K CB 0.592 33.065 32.500 -0.045 0.000 1.123 206 K HN 0.022 nan 8.250 nan 0.000 0.473 207 K N 4.429 124.866 120.400 0.061 0.000 2.401 207 K HA 0.091 2.158 4.320 -3.755 0.000 0.278 207 K C -0.325 176.378 176.600 0.171 0.000 1.018 207 K CA -0.372 55.988 56.287 0.122 0.000 0.981 207 K CB 0.487 33.056 32.500 0.115 0.000 0.933 207 K HN 0.492 nan 8.250 nan 0.000 0.477 208 I N 5.492 126.210 120.570 0.247 0.000 2.291 208 I HA 0.116 2.033 4.170 -3.755 0.000 0.290 208 I C 0.024 176.419 176.117 0.463 0.000 1.050 208 I CA -0.397 61.074 61.300 0.284 0.000 1.245 208 I CB 0.518 38.613 38.000 0.159 0.000 1.405 208 I HN 0.268 nan 8.210 nan 0.000 0.478 209 V N 9.435 129.558 119.914 0.348 0.000 2.483 209 V HA 0.572 2.440 4.120 -3.755 0.000 0.295 209 V C -1.808 174.472 176.094 0.309 0.000 1.035 209 V CA -1.415 61.057 62.300 0.287 0.000 0.896 209 V CB 1.823 33.740 31.823 0.157 0.000 0.986 209 V HN 0.627 nan 8.190 nan 0.000 0.447 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.190 63.100 0.151 0.000 0.800 210 P CB 0.000 31.639 31.700 -0.101 0.000 0.726