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 3e3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.665 177.584 0.134 0.000 1.274 1 A CA 0.000 52.096 52.037 0.098 0.000 0.836 1 A CB 0.000 19.118 19.000 0.197 0.000 0.831 2 T N -0.616 113.943 114.554 0.008 0.000 2.837 2 T HA 0.762 5.110 4.350 -0.004 0.000 0.285 2 T C -0.664 174.014 174.700 -0.036 0.000 0.984 2 T CA -0.323 61.789 62.100 0.021 0.000 1.049 2 T CB 0.416 69.254 68.868 -0.051 0.000 0.947 2 T HN 0.486 nan 8.240 nan 0.000 0.472 3 F N 1.113 120.982 119.950 -0.134 0.000 2.460 3 F HA 0.375 4.900 4.527 -0.004 0.000 0.341 3 F C 0.609 176.295 175.800 -0.191 0.000 1.130 3 F CA -1.016 56.898 58.000 -0.142 0.000 0.962 3 F CB 1.803 40.660 39.000 -0.238 0.000 1.171 3 F HN 0.670 nan 8.300 nan 0.000 0.436 4 E N 4.977 125.173 120.200 -0.007 0.000 2.152 4 E HA 0.379 4.727 4.350 -0.004 0.000 0.285 4 E C -0.872 175.705 176.600 -0.039 0.000 1.043 4 E CA -0.325 56.051 56.400 -0.039 0.000 0.839 4 E CB 0.740 30.418 29.700 -0.037 0.000 1.069 4 E HN 0.542 nan 8.360 nan 0.000 0.399 5 I N 4.998 125.541 120.570 -0.045 0.000 2.330 5 I HA 0.237 4.405 4.170 -0.004 0.000 0.289 5 I C -0.733 175.399 176.117 0.025 0.000 1.001 5 I CA -0.873 60.401 61.300 -0.043 0.000 1.193 5 I CB 1.537 39.552 38.000 0.025 0.000 1.345 5 I HN 0.226 nan 8.210 nan 0.000 0.461 6 V N 5.258 125.128 119.914 -0.072 0.000 2.444 6 V HA 0.297 4.414 4.120 -0.004 0.000 0.294 6 V C -0.209 175.903 176.094 0.031 0.000 1.022 6 V CA -0.726 61.568 62.300 -0.011 0.000 0.850 6 V CB 1.815 33.616 31.823 -0.036 0.000 0.992 6 V HN 0.676 nan 8.190 nan 0.000 0.426 7 N N 3.858 122.625 118.700 0.110 0.000 2.500 7 N HA 0.243 4.981 4.740 -0.004 0.000 0.236 7 N C 0.615 176.142 175.510 0.028 0.000 1.022 7 N CA -0.203 52.938 53.050 0.151 0.000 0.935 7 N CB 0.702 39.246 38.487 0.095 0.000 1.147 7 N HN 0.611 nan 8.380 nan 0.000 0.512 8 R N 2.460 122.974 120.500 0.023 0.000 2.334 8 R HA 0.250 4.587 4.340 -0.004 0.000 0.216 8 R C -0.178 176.074 176.300 -0.080 0.000 0.905 8 R CA -0.261 55.827 56.100 -0.020 0.000 1.064 8 R CB -0.174 30.127 30.300 0.001 0.000 1.046 8 R HN 0.528 nan 8.270 nan 0.000 0.508 9 c N 0.811 119.307 118.600 -0.174 0.000 2.703 9 c HA 0.011 4.579 4.570 -0.004 0.000 0.411 9 c C 2.139 176.010 174.090 -0.366 0.000 1.290 9 c CA -0.154 55.910 56.329 -0.440 0.000 2.054 9 c CB 1.321 43.203 42.510 -1.047 0.000 2.732 9 c HN 0.561 nan 8.230 nan 0.000 0.650 10 S N 0.066 115.579 115.700 -0.312 0.000 2.561 10 S HA -0.003 4.464 4.470 -0.004 0.000 0.225 10 S C 0.010 174.585 174.600 -0.040 0.000 0.977 10 S CA 0.354 58.497 58.200 -0.096 0.000 0.926 10 S CB -0.430 62.789 63.200 0.032 0.000 0.769 10 S HN 0.819 nan 8.310 nan 0.000 0.533 11 Y N -0.203 120.098 120.300 0.002 0.000 2.509 11 Y HA 0.744 5.292 4.550 -0.003 0.000 0.341 11 Y C 0.084 175.944 175.900 -0.068 0.000 1.038 11 Y CA -1.575 56.516 58.100 -0.016 0.000 1.089 11 Y CB -0.025 38.440 38.460 0.009 0.000 1.241 11 Y HN -0.234 nan 8.280 nan 0.000 0.468 12 T N 2.979 117.564 114.554 0.052 0.000 2.940 12 T HA 0.404 4.751 4.350 -0.004 0.000 0.309 12 T C -0.010 174.612 174.700 -0.129 0.000 1.056 12 T CA -0.108 61.873 62.100 -0.198 0.000 1.137 12 T CB 0.288 68.915 68.868 -0.403 0.000 0.976 12 T HN 0.816 nan 8.240 nan 0.000 0.547 13 V N 0.139 119.861 119.914 -0.320 0.000 3.040 13 V HA 0.692 4.810 4.120 -0.004 0.000 0.312 13 V C -1.375 174.489 176.094 -0.384 0.000 1.115 13 V CA -1.366 60.838 62.300 -0.159 0.000 0.998 13 V CB 2.276 33.982 31.823 -0.195 0.000 1.042 13 V HN 0.916 nan 8.190 nan 0.000 0.433 14 W N 2.011 123.258 121.300 -0.090 0.000 2.299 14 W HA 0.736 5.394 4.660 -0.002 0.000 0.319 14 W C 0.350 176.784 176.519 -0.141 0.000 1.008 14 W CA -0.373 56.924 57.345 -0.080 0.000 1.384 14 W CB 1.834 31.309 29.460 0.024 0.000 1.220 14 W HN 1.034 nan 8.180 nan 0.000 0.402 15 A N 2.881 125.724 122.820 0.038 0.000 2.425 15 A HA 0.664 4.982 4.320 -0.004 0.000 0.242 15 A C -0.125 177.434 177.584 -0.043 0.000 1.077 15 A CA 0.062 52.155 52.037 0.094 0.000 0.781 15 A CB 0.518 19.769 19.000 0.418 0.000 1.020 15 A HN 0.669 nan 8.150 nan 0.000 0.494 16 A N 0.379 122.990 122.820 -0.349 0.000 2.449 16 A HA 0.814 5.131 4.320 -0.004 0.000 0.302 16 A C -0.379 176.820 177.584 -0.641 0.000 1.048 16 A CA 0.081 51.694 52.037 -0.707 0.000 0.708 16 A CB 1.502 19.510 19.000 -1.652 0.000 1.274 16 A HN 2.430 nan 8.150 nan 0.000 0.410 17 A N 0.902 123.535 122.820 -0.312 0.000 2.402 17 A HA 0.845 5.162 4.320 -0.004 0.000 0.291 17 A C -0.472 177.164 177.584 0.087 0.000 1.051 17 A CA 0.097 52.094 52.037 -0.067 0.000 0.716 17 A CB 1.213 20.157 19.000 -0.094 0.000 1.223 17 A HN 2.008 nan 8.150 nan 0.000 0.425 18 S N 1.186 117.066 115.700 0.300 0.000 2.570 18 S HA 0.569 5.037 4.470 -0.004 0.000 0.270 18 S C -0.168 174.547 174.600 0.191 0.000 1.149 18 S CA -0.138 58.199 58.200 0.228 0.000 0.837 18 S CB 1.351 64.736 63.200 0.308 0.000 1.124 18 S HN 0.980 nan 8.310 nan 0.000 0.465 19 K N 1.460 121.845 120.400 -0.025 0.000 2.498 19 K HA 0.553 4.870 4.320 -0.004 0.000 0.207 19 K C 1.097 177.463 176.600 -0.390 0.000 1.033 19 K CA 0.288 56.544 56.287 -0.050 0.000 1.138 19 K CB 0.154 32.638 32.500 -0.027 0.000 0.860 19 K HN 1.160 nan 8.250 nan 0.000 0.490 20 G N 2.306 110.486 108.800 -1.032 0.000 2.358 20 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.224 20 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.224 20 G C 0.523 175.063 174.900 -0.601 0.000 1.073 20 G CA 0.357 44.529 45.100 -1.548 0.000 0.635 20 G HN 0.591 nan 8.290 nan 0.000 0.509 21 D N 0.763 120.962 120.400 -0.335 0.000 2.431 21 D HA 0.654 5.292 4.640 -0.004 0.000 0.213 21 D C 0.653 176.875 176.300 -0.130 0.000 1.130 21 D CA 1.037 54.927 54.000 -0.184 0.000 0.834 21 D CB 0.332 41.060 40.800 -0.120 0.000 0.985 21 D HN 1.634 nan 8.370 nan 0.000 0.504 22 A N -0.203 122.533 122.820 -0.139 0.000 2.586 22 A HA 0.628 4.946 4.320 -0.004 0.000 0.296 22 A C -0.866 176.686 177.584 -0.053 0.000 1.040 22 A CA -0.524 51.468 52.037 -0.074 0.000 0.701 22 A CB 0.537 19.508 19.000 -0.048 0.000 1.277 22 A HN 0.406 nan 8.150 nan 0.000 0.413 23 A N 1.026 123.836 122.820 -0.017 0.000 2.520 23 A HA 0.532 4.849 4.320 -0.004 0.000 0.235 23 A C -0.002 177.590 177.584 0.013 0.000 1.065 23 A CA 0.292 52.336 52.037 0.012 0.000 0.764 23 A CB -0.303 18.709 19.000 0.021 0.000 1.002 23 A HN 1.045 nan 8.150 nan 0.000 0.502 24 L N 2.619 123.855 121.223 0.022 0.000 2.275 24 L HA 0.290 4.628 4.340 -0.004 0.000 0.288 24 L C 0.918 177.783 176.870 -0.008 0.000 1.046 24 L CA -0.374 54.469 54.840 0.005 0.000 0.805 24 L CB 0.721 42.779 42.059 -0.001 0.000 1.193 24 L HN 1.070 nan 8.230 nan 0.000 0.426 25 D N 2.331 122.728 120.400 -0.005 0.000 3.321 25 D HA -0.329 4.309 4.640 -0.004 0.000 0.178 25 D C 1.010 177.360 176.300 0.084 0.000 1.208 25 D CA 1.655 55.667 54.000 0.020 0.000 1.074 25 D CB 0.048 40.815 40.800 -0.056 0.000 0.560 25 D HN 0.697 nan 8.370 nan 0.000 0.618 26 A N 0.052 122.985 122.820 0.189 0.000 2.167 26 A HA 0.382 4.699 4.320 -0.004 0.000 0.214 26 A C 1.910 179.586 177.584 0.153 0.000 1.151 26 A CA 2.321 54.469 52.037 0.184 0.000 0.735 26 A CB -0.361 18.789 19.000 0.249 0.000 0.802 26 A HN 1.606 nan 8.150 nan 0.000 0.467 27 G N -2.432 106.485 108.800 0.196 0.000 2.284 27 G HA2 0.106 4.063 3.960 -0.004 0.000 0.247 27 G HA3 0.106 4.063 3.960 -0.004 0.000 0.247 27 G C 0.784 175.751 174.900 0.113 0.000 1.012 27 G CA 0.317 45.484 45.100 0.112 0.000 0.618 27 G HN 2.000 nan 8.290 nan 0.000 0.521 28 G N -1.218 107.670 108.800 0.147 0.000 2.667 28 G HA2 0.724 4.681 3.960 -0.004 0.000 0.294 28 G HA3 0.724 4.681 3.960 -0.004 0.000 0.294 28 G C -1.313 173.362 174.900 -0.374 0.000 1.467 28 G CA 0.220 45.305 45.100 -0.025 0.000 0.852 28 G HN 0.617 nan 8.290 nan 0.000 0.521 29 R N 0.024 120.186 120.500 -0.563 0.000 2.663 29 R HA 0.321 4.659 4.340 -0.004 0.000 0.267 29 R C -1.006 175.032 176.300 -0.436 0.000 1.038 29 R CA -0.755 54.896 56.100 -0.748 0.000 0.886 29 R CB 2.098 31.370 30.300 -1.715 0.000 1.249 29 R HN 0.681 nan 8.270 nan 0.000 0.463 30 Q N 3.279 122.848 119.800 -0.385 0.000 2.311 30 Q HA 0.196 4.534 4.340 -0.004 0.000 0.272 30 Q C -0.971 174.726 176.000 -0.504 0.000 1.012 30 Q CA 0.219 55.643 55.803 -0.633 0.000 0.891 30 Q CB 0.665 29.090 28.738 -0.522 0.000 1.201 30 Q HN 0.378 nan 8.270 nan 0.000 0.391 31 L N 5.009 125.934 121.223 -0.496 0.000 2.324 31 L HA 0.370 4.707 4.340 -0.004 0.000 0.274 31 L C -0.423 176.255 176.870 -0.320 0.000 1.012 31 L CA -0.832 53.839 54.840 -0.283 0.000 0.859 31 L CB 1.049 43.057 42.059 -0.085 0.000 1.224 31 L HN 0.720 nan 8.230 nan 0.000 0.429 32 N N 1.060 119.601 118.700 -0.266 0.000 2.340 32 N HA -0.056 4.682 4.740 -0.004 0.000 0.236 32 N C 0.431 175.857 175.510 -0.141 0.000 1.296 32 N CA 0.069 52.995 53.050 -0.207 0.000 0.896 32 N CB 0.677 39.074 38.487 -0.149 0.000 1.127 32 N HN 0.459 nan 8.380 nan 0.000 0.442 33 S N -0.361 115.267 115.700 -0.120 0.000 2.596 33 S HA 0.247 4.715 4.470 -0.004 0.000 0.298 33 S C 1.306 175.867 174.600 -0.064 0.000 1.255 33 S CA 0.772 58.913 58.200 -0.099 0.000 1.083 33 S CB -0.818 62.331 63.200 -0.085 0.000 0.837 33 S HN 0.762 nan 8.310 nan 0.000 0.499 34 G N 3.741 112.512 108.800 -0.049 0.000 2.234 34 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.235 34 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.235 34 G C -0.091 174.799 174.900 -0.017 0.000 0.997 34 G CA 0.182 45.265 45.100 -0.028 0.000 0.623 34 G HN 0.708 nan 8.290 nan 0.000 0.514 35 E N 0.888 121.074 120.200 -0.023 0.000 2.383 35 E HA 0.517 4.864 4.350 -0.004 0.000 0.264 35 E C -0.306 176.314 176.600 0.034 0.000 1.050 35 E CA 0.328 56.723 56.400 -0.007 0.000 0.896 35 E CB 0.935 30.612 29.700 -0.038 0.000 0.982 35 E HN 0.222 nan 8.360 nan 0.000 0.424 36 S N 1.773 117.507 115.700 0.056 0.000 2.500 36 S HA 0.389 4.857 4.470 -0.004 0.000 0.301 36 S C -1.530 173.183 174.600 0.188 0.000 1.092 36 S CA -0.777 57.480 58.200 0.095 0.000 1.030 36 S CB 0.902 64.133 63.200 0.052 0.000 1.031 36 S HN 0.464 nan 8.310 nan 0.000 0.483 37 W N 3.028 124.318 121.300 -0.017 0.000 2.619 37 W HA 0.542 5.199 4.660 -0.005 0.000 0.327 37 W C -1.186 175.334 176.519 0.001 0.000 1.027 37 W CA -0.613 56.724 57.345 -0.013 0.000 1.233 37 W CB 0.991 30.440 29.460 -0.019 0.000 1.370 37 W HN 0.466 nan 8.180 nan 0.000 0.453 38 T N 7.734 122.221 114.554 -0.111 0.000 2.771 38 T HA 0.552 4.900 4.350 -0.004 0.000 0.281 38 T C 0.023 174.452 174.700 -0.451 0.000 0.982 38 T CA -0.408 61.543 62.100 -0.248 0.000 0.978 38 T CB 0.451 69.271 68.868 -0.080 0.000 0.930 38 T HN 0.402 nan 8.240 nan 0.000 0.447 39 I N 0.820 121.084 120.570 -0.510 0.000 2.750 39 I HA 0.659 4.827 4.170 -0.004 0.000 0.308 39 I C -0.501 175.522 176.117 -0.156 0.000 1.016 39 I CA -1.037 59.988 61.300 -0.458 0.000 1.098 39 I CB 1.732 39.312 38.000 -0.700 0.000 1.279 39 I HN 0.299 nan 8.210 nan 0.000 0.454 40 N N 3.319 121.960 118.700 -0.099 0.000 2.372 40 N HA 0.493 5.230 4.740 -0.004 0.000 0.291 40 N C -1.285 174.225 175.510 0.000 0.000 1.024 40 N CA -0.407 52.640 53.050 -0.006 0.000 0.873 40 N CB 2.775 41.264 38.487 0.003 0.000 1.206 40 N HN 0.392 nan 8.380 nan 0.000 0.486 41 V N 1.571 121.526 119.914 0.069 0.000 2.448 41 V HA 0.174 4.292 4.120 -0.004 0.000 0.295 41 V C 0.377 176.540 176.094 0.115 0.000 1.025 41 V CA -0.864 61.479 62.300 0.071 0.000 0.859 41 V CB 1.914 33.764 31.823 0.045 0.000 0.988 41 V HN 0.616 nan 8.190 nan 0.000 0.431 42 E N 6.463 126.715 120.200 0.087 0.000 2.415 42 E HA 0.128 4.475 4.350 -0.004 0.000 0.263 42 E C -2.314 174.349 176.600 0.106 0.000 0.995 42 E CA -1.370 55.078 56.400 0.079 0.000 0.915 42 E CB 0.863 30.596 29.700 0.055 0.000 0.951 42 E HN 0.398 nan 8.360 nan 0.000 0.449 43 P HA -0.028 nan 4.420 nan 0.000 0.264 43 P C 0.302 177.649 177.300 0.079 0.000 1.179 43 P CA 1.231 64.385 63.100 0.090 0.000 0.763 43 P CB 0.488 32.223 31.700 0.058 0.000 0.806 44 G N 1.089 109.942 108.800 0.089 0.000 2.176 44 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.253 44 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.253 44 G C 0.353 175.302 174.900 0.081 0.000 0.979 44 G CA 0.090 45.227 45.100 0.062 0.000 0.641 44 G HN 0.629 nan 8.290 nan 0.000 0.530 45 T N 0.748 115.377 114.554 0.126 0.000 2.867 45 T HA 0.353 4.700 4.350 -0.004 0.000 0.297 45 T C 0.313 175.088 174.700 0.125 0.000 0.989 45 T CA 0.894 63.071 62.100 0.128 0.000 1.159 45 T CB 0.763 69.745 68.868 0.190 0.000 0.928 45 T HN 0.525 nan 8.240 nan 0.000 0.538 46 N N 1.175 119.912 118.700 0.062 0.000 2.342 46 N HA 0.501 5.238 4.740 -0.004 0.000 0.293 46 N C 0.592 176.099 175.510 -0.005 0.000 1.026 46 N CA 0.336 53.410 53.050 0.040 0.000 0.857 46 N CB 1.062 39.566 38.487 0.028 0.000 1.256 46 N HN 0.760 nan 8.380 nan 0.000 0.484 47 G N 1.629 110.403 108.800 -0.043 0.000 2.246 47 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.273 47 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.273 47 G C 0.388 175.207 174.900 -0.135 0.000 1.055 47 G CA 0.110 45.163 45.100 -0.077 0.000 0.851 47 G HN 0.824 nan 8.290 nan 0.000 0.500 48 G N -0.719 107.815 108.800 -0.443 0.000 2.476 48 G HA2 0.611 4.569 3.960 -0.004 0.000 0.269 48 G HA3 0.611 4.569 3.960 -0.004 0.000 0.269 48 G C -0.100 174.168 174.900 -1.054 0.000 1.195 48 G CA -0.412 44.237 45.100 -0.752 0.000 0.843 48 G HN 0.499 nan 8.290 nan 0.000 0.545 49 K N 0.423 120.586 120.400 -0.395 0.000 2.464 49 K HA 0.512 4.830 4.320 -0.004 0.000 0.253 49 K C -1.177 175.628 176.600 0.341 0.000 0.933 49 K CA -0.628 55.603 56.287 -0.092 0.000 0.801 49 K CB 2.833 35.259 32.500 -0.125 0.000 1.271 49 K HN 0.344 nan 8.250 nan 0.000 0.430 50 I N 1.969 122.753 120.570 0.356 0.000 2.569 50 I HA 0.579 4.746 4.170 -0.004 0.000 0.296 50 I C -1.171 175.239 176.117 0.489 0.000 1.028 50 I CA -0.614 60.876 61.300 0.317 0.000 1.082 50 I CB 1.249 39.292 38.000 0.073 0.000 1.264 50 I HN 0.738 nan 8.210 nan 0.000 0.429 51 W N 4.552 125.963 121.300 0.184 0.000 3.025 51 W HA 0.873 5.531 4.660 -0.003 0.000 0.343 51 W C -1.632 174.971 176.519 0.141 0.000 1.246 51 W CA -1.154 56.299 57.345 0.180 0.000 1.178 51 W CB 0.814 30.312 29.460 0.062 0.000 1.463 51 W HN 0.533 nan 8.180 nan 0.000 0.578 52 A N 1.980 124.792 122.820 -0.013 0.000 2.306 52 A HA 0.891 5.208 4.320 -0.004 0.000 0.314 52 A C -0.556 177.015 177.584 -0.022 0.000 1.164 52 A CA -1.024 50.754 52.037 -0.433 0.000 0.822 52 A CB 0.696 19.075 19.000 -1.035 0.000 1.130 52 A HN 0.685 nan 8.150 nan 0.000 0.496 53 R N 0.433 120.942 120.500 0.015 0.000 2.711 53 R HA 0.660 4.998 4.340 -0.004 0.000 0.284 53 R C -0.480 175.939 176.300 0.199 0.000 0.968 53 R CA -0.457 55.733 56.100 0.150 0.000 0.924 53 R CB 2.021 32.431 30.300 0.184 0.000 1.162 53 R HN 0.817 nan 8.270 nan 0.000 0.465 54 T N -1.975 112.649 114.554 0.117 0.000 2.932 54 T HA 0.266 4.614 4.350 -0.004 0.000 0.289 54 T C -0.486 174.203 174.700 -0.018 0.000 1.039 54 T CA -0.963 61.209 62.100 0.121 0.000 1.024 54 T CB 1.279 70.151 68.868 0.006 0.000 1.090 54 T HN 0.625 nan 8.240 nan 0.000 0.496 55 D N 0.115 120.513 120.400 -0.003 0.000 2.803 55 D HA -0.135 4.503 4.640 -0.004 0.000 0.233 55 D C -0.393 175.591 176.300 -0.526 0.000 1.182 55 D CA 0.356 54.241 54.000 -0.191 0.000 0.726 55 D CB -1.627 39.111 40.800 -0.102 0.000 0.987 55 D HN 0.716 nan 8.370 nan 0.000 0.412 56 c N 1.070 118.999 118.600 -1.119 0.000 2.366 56 c HA 0.590 5.158 4.570 -0.004 0.000 0.345 56 c C 0.226 173.366 174.090 -1.584 0.000 1.209 56 c CA -0.660 54.783 56.329 -1.477 0.000 2.050 56 c CB 0.574 41.798 42.510 -2.143 0.000 2.359 56 c HN 0.283 nan 8.230 nan 0.000 0.527 57 Y N 1.110 120.827 120.300 -0.972 0.000 2.338 57 Y HA 0.642 5.190 4.550 -0.004 0.000 0.333 57 Y C -0.341 175.031 175.900 -0.880 0.000 0.968 57 Y CA -0.537 57.160 58.100 -0.671 0.000 1.123 57 Y CB 0.891 39.126 38.460 -0.376 0.000 1.165 57 Y HN 0.534 nan 8.280 nan 0.000 0.452 58 F N 2.017 121.947 119.950 -0.033 0.000 2.532 58 F HA 0.384 4.909 4.527 -0.004 0.000 0.321 58 F C 0.009 175.823 175.800 0.025 0.000 1.089 58 F CA -1.397 56.585 58.000 -0.030 0.000 0.926 58 F CB 1.412 40.376 39.000 -0.060 0.000 1.168 58 F HN 0.475 nan 8.300 nan 0.000 0.459 59 D N 0.140 120.660 120.400 0.200 0.000 2.411 59 D HA 0.304 4.942 4.640 -0.004 0.000 0.251 59 D C 1.122 177.489 176.300 0.111 0.000 1.201 59 D CA 0.291 54.364 54.000 0.122 0.000 0.996 59 D CB -0.342 40.503 40.800 0.075 0.000 1.101 59 D HN 0.689 nan 8.370 nan 0.000 0.504 60 D N -0.197 120.245 120.400 0.071 0.000 3.691 60 D HA -0.372 4.265 4.640 -0.004 0.000 0.228 60 D C 1.975 178.295 176.300 0.034 0.000 1.236 60 D CA 4.043 58.070 54.000 0.045 0.000 0.888 60 D CB -1.589 nan 40.800 nan 0.000 0.969 60 D HN 0.734 nan 8.370 nan 0.000 0.560 61 S N -1.332 114.389 115.700 0.035 0.000 2.561 61 S HA 0.437 4.904 4.470 -0.004 0.000 0.225 61 S C 2.335 176.939 174.600 0.007 0.000 0.977 61 S CA 1.363 59.575 58.200 0.020 0.000 0.926 61 S CB -0.257 62.958 63.200 0.025 0.000 0.769 61 S HN 2.047 nan 8.310 nan 0.000 0.533 62 G N 0.062 108.873 108.800 0.018 0.000 2.137 62 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.237 62 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.237 62 G C 0.071 174.991 174.900 0.033 0.000 1.002 62 G CA 0.264 45.326 45.100 -0.063 0.000 0.702 62 G HN 0.696 nan 8.290 nan 0.000 0.515 63 S N -0.654 115.159 115.700 0.188 0.000 2.503 63 S HA 0.924 5.392 4.470 -0.004 0.000 0.301 63 S C 0.690 175.465 174.600 0.291 0.000 1.087 63 S CA 0.460 58.801 58.200 0.235 0.000 1.042 63 S CB 2.120 65.383 63.200 0.106 0.000 1.043 63 S HN 1.751 nan 8.310 nan 0.000 0.489 64 G N 1.518 110.444 108.800 0.211 0.000 2.539 64 G HA2 0.472 4.430 3.960 -0.004 0.000 0.138 64 G HA3 0.472 4.430 3.960 -0.004 0.000 0.138 64 G C -1.859 172.926 174.900 -0.191 0.000 1.148 64 G CA -0.347 44.700 45.100 -0.088 0.000 1.057 64 G HN 0.736 nan 8.290 nan 0.000 0.511 65 I N -0.680 119.628 120.570 -0.436 0.000 2.913 65 I HA 0.648 4.815 4.170 -0.004 0.000 0.302 65 I C -1.189 174.649 176.117 -0.466 0.000 1.246 65 I CA -0.765 60.353 61.300 -0.303 0.000 1.010 65 I CB 2.010 39.913 38.000 -0.162 0.000 1.259 65 I HN 0.733 nan 8.210 nan 0.000 0.434 66 c N 4.474 122.898 118.600 -0.292 0.000 2.779 66 c HA 0.460 5.028 4.570 -0.004 0.000 0.314 66 c C 1.095 175.106 174.090 -0.132 0.000 1.231 66 c CA -0.730 55.433 56.329 -0.276 0.000 1.652 66 c CB 2.098 44.491 42.510 -0.195 0.000 2.198 66 c HN 0.816 nan 8.230 nan 0.000 0.483 67 K N 0.203 120.536 120.400 -0.112 0.000 2.314 67 K HA 0.056 4.374 4.320 -0.004 0.000 0.198 67 K C 0.651 177.234 176.600 -0.027 0.000 1.045 67 K CA 0.915 57.166 56.287 -0.059 0.000 0.988 67 K CB 0.112 32.580 32.500 -0.053 0.000 0.783 67 K HN 0.900 nan 8.250 nan 0.000 0.484 68 T N -3.492 111.058 114.554 -0.007 0.000 2.900 68 T HA 0.488 4.836 4.350 -0.004 0.000 0.295 68 T C 0.722 175.482 174.700 0.100 0.000 1.044 68 T CA -0.206 61.913 62.100 0.032 0.000 0.995 68 T CB 1.937 70.824 68.868 0.032 0.000 1.072 68 T HN 0.253 nan 8.240 nan 0.000 0.473 69 G N 1.747 110.624 108.800 0.128 0.000 2.187 69 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.261 69 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.261 69 G C -0.115 175.004 174.900 0.366 0.000 1.000 69 G CA 0.380 45.649 45.100 0.282 0.000 0.718 69 G HN 1.226 nan 8.290 nan 0.000 0.519 70 D N -0.074 120.437 120.400 0.185 0.000 2.525 70 D HA 0.297 4.934 4.640 -0.004 0.000 0.235 70 D C 1.288 177.715 176.300 0.212 0.000 1.137 70 D CA 0.875 54.973 54.000 0.164 0.000 0.868 70 D CB 0.142 40.977 40.800 0.058 0.000 1.180 70 D HN 0.739 nan 8.370 nan 0.000 0.465 71 c N 2.964 121.713 118.600 0.247 0.000 2.566 71 c HA 0.800 5.368 4.570 -0.004 0.000 0.300 71 c C 1.172 175.351 174.090 0.150 0.000 1.147 71 c CA -0.308 56.165 56.329 0.239 0.000 1.644 71 c CB -0.506 42.218 42.510 0.356 0.000 1.691 71 c HN 0.819 nan 8.230 nan 0.000 0.440 72 G N 1.271 110.134 108.800 0.104 0.000 2.249 72 G HA2 0.211 4.168 3.960 -0.004 0.000 0.273 72 G HA3 0.211 4.168 3.960 -0.004 0.000 0.273 72 G C 1.194 176.143 174.900 0.082 0.000 1.036 72 G CA 0.695 45.839 45.100 0.072 0.000 0.824 72 G HN 2.653 nan 8.290 nan 0.000 0.504 73 G N -1.771 107.092 108.800 0.105 0.000 2.168 73 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.257 73 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.257 73 G C 0.451 175.493 174.900 0.238 0.000 0.997 73 G CA 0.687 45.866 45.100 0.131 0.000 0.708 73 G HN 1.359 nan 8.290 nan 0.000 0.520 74 L N -0.247 121.093 121.223 0.194 0.000 2.326 74 L HA 0.408 4.746 4.340 -0.004 0.000 0.278 74 L C 1.871 178.714 176.870 -0.045 0.000 1.092 74 L CA -0.991 53.904 54.840 0.092 0.000 0.810 74 L CB 1.107 43.185 42.059 0.032 0.000 1.153 74 L HN 0.116 nan 8.230 nan 0.000 0.439 75 L N 3.094 123.959 121.223 -0.597 0.000 2.017 75 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 75 L C 1.192 177.814 176.870 -0.412 0.000 1.073 75 L CA 1.751 55.932 54.840 -1.098 0.000 0.745 75 L CB -0.249 41.123 42.059 -1.145 0.000 0.894 75 L HN 0.490 nan 8.230 nan 0.000 0.432 76 R N -0.087 120.265 120.500 -0.245 0.000 2.287 76 R HA 0.250 4.587 4.340 -0.004 0.000 0.327 76 R C -0.550 175.725 176.300 -0.042 0.000 1.109 76 R CA -0.589 55.441 56.100 -0.116 0.000 1.013 76 R CB -0.009 30.240 30.300 -0.086 0.000 1.126 76 R HN 0.240 nan 8.270 nan 0.000 0.503 77 c N 2.251 120.843 118.600 -0.014 0.000 2.634 77 c HA 0.018 4.585 4.570 -0.004 0.000 0.418 77 c C 1.728 175.851 174.090 0.056 0.000 1.373 77 c CA -0.313 56.051 56.329 0.059 0.000 1.756 77 c CB 0.228 42.805 42.510 0.112 0.000 2.589 77 c HN 0.691 nan 8.230 nan 0.000 0.602 78 K N 0.779 121.209 120.400 0.049 0.000 2.370 78 K HA 0.258 4.575 4.320 -0.004 0.000 0.194 78 K C 0.974 177.554 176.600 -0.032 0.000 1.070 78 K CA 0.670 56.961 56.287 0.008 0.000 0.998 78 K CB -0.298 32.196 32.500 -0.009 0.000 0.911 78 K HN 0.865 nan 8.250 nan 0.000 0.533 79 R N 0.312 120.817 120.500 0.008 0.000 2.902 79 R HA 0.768 5.106 4.340 -0.004 0.000 0.258 79 R C -0.309 176.046 176.300 0.093 0.000 1.071 79 R CA -0.807 55.243 56.100 -0.082 0.000 1.024 79 R CB -0.205 30.069 30.300 -0.043 0.000 1.184 79 R HN 0.143 nan 8.270 nan 0.000 0.492 80 F N -0.000 119.966 119.950 0.027 0.000 2.435 80 F HA 0.532 5.056 4.527 -0.004 0.000 0.316 80 F C 1.659 177.342 175.800 -0.195 0.000 1.220 80 F CA 0.076 57.957 58.000 -0.198 0.000 1.241 80 F CB 0.864 39.674 39.000 -0.317 0.000 1.234 80 F HN 0.728 nan 8.300 nan 0.000 0.569 81 G N 0.270 108.845 108.800 -0.375 0.000 2.412 81 G HA2 0.424 4.382 3.960 -0.004 0.000 0.318 81 G HA3 0.424 4.382 3.960 -0.004 0.000 0.318 81 G C -0.735 174.054 174.900 -0.185 0.000 1.146 81 G CA -0.971 44.034 45.100 -0.158 0.000 0.882 81 G HN 0.610 nan 8.290 nan 0.000 0.501 82 R N 1.949 122.428 120.500 -0.036 0.000 2.421 82 R HA 0.176 4.514 4.340 -0.004 0.000 0.305 82 R C -2.152 174.104 176.300 -0.075 0.000 1.039 82 R CA -0.845 55.229 56.100 -0.045 0.000 1.003 82 R CB 0.280 30.579 30.300 -0.001 0.000 0.959 82 R HN 0.218 nan 8.270 nan 0.000 0.427 83 P HA 0.048 nan 4.420 nan 0.000 0.270 83 P C -2.520 174.755 177.300 -0.042 0.000 1.223 83 P CA -0.932 62.116 63.100 -0.087 0.000 0.785 83 P CB 0.345 31.990 31.700 -0.092 0.000 0.923 84 P HA 0.181 nan 4.420 nan 0.000 0.285 84 P C -1.097 176.195 177.300 -0.014 0.000 1.259 84 P CA -0.133 62.966 63.100 -0.001 0.000 0.794 84 P CB 0.684 32.426 31.700 0.072 0.000 0.940 85 T N -1.730 112.793 114.554 -0.053 0.000 3.031 85 T HA 0.296 4.644 4.350 -0.004 0.000 0.305 85 T C -0.195 174.474 174.700 -0.051 0.000 0.985 85 T CA -0.621 61.440 62.100 -0.065 0.000 1.008 85 T CB -0.101 68.626 68.868 -0.235 0.000 1.005 85 T HN 0.212 nan 8.240 nan 0.000 0.444 86 T N 4.717 119.243 114.554 -0.047 0.000 2.867 86 T HA 0.366 4.714 4.350 -0.004 0.000 0.297 86 T C 0.099 174.850 174.700 0.086 0.000 0.989 86 T CA -0.302 61.800 62.100 0.002 0.000 1.159 86 T CB -0.005 68.779 68.868 -0.140 0.000 0.928 86 T HN 0.550 nan 8.240 nan 0.000 0.538 87 L N 2.574 123.841 121.223 0.074 0.000 2.325 87 L HA 0.602 4.939 4.340 -0.004 0.000 0.281 87 L C 0.340 177.273 176.870 0.105 0.000 1.004 87 L CA -1.177 53.696 54.840 0.056 0.000 0.823 87 L CB 1.457 43.457 42.059 -0.098 0.000 1.236 87 L HN 0.707 nan 8.230 nan 0.000 0.415 88 A N 3.935 126.810 122.820 0.091 0.000 2.302 88 A HA 0.547 4.864 4.320 -0.004 0.000 0.295 88 A C -0.287 177.351 177.584 0.090 0.000 1.235 88 A CA -0.286 51.741 52.037 -0.017 0.000 0.876 88 A CB 0.195 18.901 19.000 -0.490 0.000 1.133 88 A HN 0.755 nan 8.150 nan 0.000 0.533 89 E N 1.339 121.712 120.200 0.288 0.000 2.222 89 E HA 0.654 5.001 4.350 -0.004 0.000 0.267 89 E C -1.437 175.396 176.600 0.388 0.000 0.884 89 E CA -0.418 56.050 56.400 0.113 0.000 0.764 89 E CB 2.130 31.822 29.700 -0.013 0.000 1.169 89 E HN 0.647 nan 8.360 nan 0.000 0.413 90 F N -1.508 118.550 119.950 0.180 0.000 2.641 90 F HA 0.632 5.157 4.527 -0.003 0.000 0.308 90 F C -0.965 174.926 175.800 0.152 0.000 1.105 90 F CA -0.911 57.212 58.000 0.205 0.000 0.964 90 F CB 1.537 40.713 39.000 0.293 0.000 1.294 90 F HN 0.107 nan 8.300 nan 0.000 0.442 91 S N 3.199 119.098 115.700 0.332 0.000 2.594 91 S HA 0.759 5.226 4.470 -0.004 0.000 0.296 91 S C -0.977 173.822 174.600 0.331 0.000 1.124 91 S CA -0.696 57.668 58.200 0.272 0.000 1.011 91 S CB 1.413 64.729 63.200 0.192 0.000 1.016 91 S HN 0.635 nan 8.310 nan 0.000 0.485 92 L N 2.708 124.104 121.223 0.289 0.000 2.334 92 L HA 0.544 4.882 4.340 -0.004 0.000 0.276 92 L C -0.047 176.923 176.870 0.167 0.000 1.014 92 L CA -0.952 54.040 54.840 0.253 0.000 0.815 92 L CB 0.891 43.124 42.059 0.291 0.000 1.268 92 L HN 0.777 nan 8.230 nan 0.000 0.428 93 N N 1.363 120.140 118.700 0.128 0.000 2.727 93 N HA -0.168 4.570 4.740 -0.004 0.000 0.251 93 N C -0.898 174.639 175.510 0.045 0.000 1.040 93 N CA 0.276 53.370 53.050 0.073 0.000 0.712 93 N CB -0.804 37.713 38.487 0.051 0.000 0.912 93 N HN 0.528 nan 8.380 nan 0.000 0.545 94 Q N 0.819 120.696 119.800 0.127 0.000 2.465 94 Q HA 0.188 4.525 4.340 -0.004 0.000 0.237 94 Q C -0.237 175.897 176.000 0.223 0.000 1.051 94 Q CA -0.427 55.446 55.803 0.117 0.000 0.874 94 Q CB 0.108 29.028 28.738 0.304 0.000 1.207 94 Q HN 0.428 nan 8.270 nan 0.000 0.508 95 Y N 1.029 121.403 120.300 0.124 0.000 3.108 95 Y HA -0.307 4.240 4.550 -0.004 0.000 0.208 95 Y C 1.335 177.292 175.900 0.094 0.000 1.245 95 Y CA 1.229 59.389 58.100 0.099 0.000 1.171 95 Y CB -1.958 36.561 38.460 0.097 0.000 1.331 95 Y HN 0.931 nan 8.280 nan 0.000 0.534 96 G N -1.994 106.894 108.800 0.146 0.000 2.213 96 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.236 96 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.236 96 G C 0.274 175.208 174.900 0.057 0.000 0.991 96 G CA 0.215 45.373 45.100 0.097 0.000 0.629 96 G HN 0.291 nan 8.290 nan 0.000 0.517 97 K N 0.275 120.715 120.400 0.066 0.000 2.433 97 K HA 0.627 4.944 4.320 -0.004 0.000 0.252 97 K C -1.446 175.081 176.600 -0.121 0.000 1.015 97 K CA -0.764 55.470 56.287 -0.089 0.000 0.860 97 K CB 1.597 33.953 32.500 -0.241 0.000 1.359 97 K HN 0.083 nan 8.250 nan 0.000 0.452 98 D N 0.505 120.759 120.400 -0.244 0.000 2.198 98 D HA 0.395 5.032 4.640 -0.004 0.000 0.247 98 D C -0.860 175.173 176.300 -0.444 0.000 1.010 98 D CA -0.088 53.836 54.000 -0.127 0.000 0.880 98 D CB 0.837 41.698 40.800 0.101 0.000 1.209 98 D HN 0.225 nan 8.370 nan 0.000 0.451 99 Y N 0.696 121.074 120.300 0.130 0.000 2.338 99 Y HA 0.431 4.979 4.550 -0.003 0.000 0.333 99 Y C 0.184 176.149 175.900 0.109 0.000 0.968 99 Y CA -1.006 57.158 58.100 0.106 0.000 1.123 99 Y CB 1.311 39.835 38.460 0.106 0.000 1.165 99 Y HN 0.226 nan 8.280 nan 0.000 0.452 100 I N 0.393 121.052 120.570 0.148 0.000 2.785 100 I HA 0.951 5.118 4.170 -0.004 0.000 0.302 100 I C -1.424 174.784 176.117 0.152 0.000 1.069 100 I CA -0.800 60.542 61.300 0.070 0.000 1.045 100 I CB 2.651 40.344 38.000 -0.513 0.000 1.236 100 I HN 0.646 nan 8.210 nan 0.000 0.429 101 D N 3.597 124.178 120.400 0.302 0.000 2.639 101 D HA 0.578 5.216 4.640 -0.004 0.000 0.271 101 D C -1.335 175.233 176.300 0.446 0.000 1.254 101 D CA -0.650 53.557 54.000 0.345 0.000 0.810 101 D CB 1.701 42.773 40.800 0.454 0.000 1.351 101 D HN 0.611 nan 8.370 nan 0.000 0.427 102 I N 0.348 121.148 120.570 0.383 0.000 2.493 102 I HA 0.556 4.724 4.170 -0.004 0.000 0.298 102 I C -0.557 175.754 176.117 0.324 0.000 0.998 102 I CA -0.801 60.699 61.300 0.333 0.000 1.137 102 I CB 1.960 40.142 38.000 0.305 0.000 1.310 102 I HN 0.401 nan 8.210 nan 0.000 0.445 103 S N 3.693 119.526 115.700 0.221 0.000 2.538 103 S HA 0.422 4.890 4.470 -0.004 0.000 0.288 103 S C -0.118 174.547 174.600 0.108 0.000 1.108 103 S CA -0.671 57.634 58.200 0.175 0.000 0.971 103 S CB 1.075 64.276 63.200 0.002 0.000 1.041 103 S HN 0.599 nan 8.310 nan 0.000 0.483 104 N N 3.764 122.516 118.700 0.086 0.000 2.214 104 N HA 0.256 4.993 4.740 -0.004 0.000 0.214 104 N C 1.093 176.458 175.510 -0.243 0.000 1.132 104 N CA 0.078 53.095 53.050 -0.055 0.000 0.856 104 N CB 0.118 38.567 38.487 -0.064 0.000 1.020 104 N HN 0.623 nan 8.380 nan 0.000 0.509 105 I N 0.266 120.760 120.570 -0.126 0.000 2.614 105 I HA -0.146 4.022 4.170 -0.004 0.000 0.258 105 I C 1.216 177.232 176.117 -0.168 0.000 1.189 105 I CA 1.065 62.285 61.300 -0.133 0.000 1.462 105 I CB 0.170 38.115 38.000 -0.091 0.000 1.092 105 I HN -0.152 nan 8.210 nan 0.000 0.442 106 K N 1.299 121.593 120.400 -0.178 0.000 2.576 106 K HA 0.345 4.663 4.320 -0.004 0.000 0.209 106 K C 0.505 177.024 176.600 -0.135 0.000 1.049 106 K CA 0.308 56.494 56.287 -0.168 0.000 1.140 106 K CB 0.344 32.715 32.500 -0.215 0.000 0.871 106 K HN 0.331 nan 8.250 nan 0.000 0.479 107 G N 1.512 110.206 108.800 -0.177 0.000 2.681 107 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.220 107 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.220 107 G C -1.022 173.961 174.900 0.138 0.000 1.353 107 G CA -0.596 44.465 45.100 -0.064 0.000 0.872 107 G HN 0.246 nan 8.290 nan 0.000 0.557 108 F N 1.660 121.710 119.950 0.167 0.000 2.561 108 F HA 0.634 5.159 4.527 -0.004 0.000 0.313 108 F C 0.754 176.661 175.800 0.179 0.000 1.126 108 F CA -0.100 58.031 58.000 0.218 0.000 0.918 108 F CB 1.729 40.948 39.000 0.365 0.000 1.199 108 F HN 0.697 nan 8.300 nan 0.000 0.444 109 N N 3.136 121.666 118.700 -0.285 0.000 2.486 109 N HA 0.164 4.902 4.740 -0.004 0.000 0.242 109 N C -1.177 174.166 175.510 -0.278 0.000 1.083 109 N CA 0.318 53.292 53.050 -0.128 0.000 0.844 109 N CB 1.011 39.474 38.487 -0.039 0.000 1.527 109 N HN 0.238 nan 8.380 nan 0.000 0.462 110 V N 2.775 122.347 119.914 -0.570 0.000 2.760 110 V HA 0.519 4.636 4.120 -0.004 0.000 0.309 110 V C -2.553 173.295 176.094 -0.409 0.000 1.077 110 V CA -1.657 60.475 62.300 -0.280 0.000 0.910 110 V CB 2.748 34.526 31.823 -0.075 0.000 1.008 110 V HN 0.070 nan 8.190 nan 0.000 0.424 111 P HA 0.323 nan 4.420 nan 0.000 0.272 111 P C -0.850 176.615 177.300 0.274 0.000 1.223 111 P CA -0.293 63.016 63.100 0.349 0.000 0.784 111 P CB 1.110 33.088 31.700 0.463 0.000 0.923 112 M N 1.253 121.018 119.600 0.275 0.000 2.413 112 M HA 0.355 4.832 4.480 -0.004 0.000 0.287 112 M C -2.138 174.268 176.300 0.177 0.000 1.186 112 M CA -0.617 54.811 55.300 0.213 0.000 0.927 112 M CB 2.795 35.535 32.600 0.234 0.000 1.715 112 M HN 0.210 nan 8.290 nan 0.000 0.478 113 D N 3.405 123.872 120.400 0.113 0.000 2.256 113 D HA 0.425 5.062 4.640 -0.004 0.000 0.246 113 D C -2.094 174.320 176.300 0.191 0.000 1.042 113 D CA -0.140 53.941 54.000 0.136 0.000 0.841 113 D CB 1.787 42.641 40.800 0.091 0.000 1.223 113 D HN 0.540 nan 8.370 nan 0.000 0.470 114 F N 2.877 122.857 119.950 0.049 0.000 2.500 114 F HA 0.406 4.930 4.527 -0.005 0.000 0.349 114 F C -1.359 174.486 175.800 0.076 0.000 1.127 114 F CA -1.048 56.986 58.000 0.057 0.000 0.998 114 F CB 0.962 40.017 39.000 0.092 0.000 1.237 114 F HN 0.083 nan 8.300 nan 0.000 0.439 115 S N 6.944 122.794 115.700 0.251 0.000 2.548 115 S HA 0.632 5.100 4.470 -0.004 0.000 0.286 115 S C -2.825 171.811 174.600 0.059 0.000 1.098 115 S CA -1.313 56.923 58.200 0.061 0.000 0.930 115 S CB 2.797 66.020 63.200 0.037 0.000 1.070 115 S HN 0.394 nan 8.310 nan 0.000 0.480 116 P HA 0.154 nan 4.420 nan 0.000 0.271 116 P C 0.416 177.579 177.300 -0.228 0.000 1.218 116 P CA -0.158 62.766 63.100 -0.294 0.000 0.780 116 P CB 0.366 31.874 31.700 -0.320 0.000 0.901 117 T N -2.645 111.725 114.554 -0.308 0.000 3.069 117 T HA 0.122 4.469 4.350 -0.004 0.000 0.252 117 T C 0.779 175.351 174.700 -0.213 0.000 1.053 117 T CA 0.143 62.115 62.100 -0.213 0.000 0.964 117 T CB -0.624 68.129 68.868 -0.193 0.000 1.005 117 T HN 0.563 nan 8.240 nan 0.000 0.532 118 T N -1.139 113.250 114.554 -0.275 0.000 2.927 118 T HA 0.808 5.156 4.350 -0.004 0.000 0.286 118 T C 0.192 174.777 174.700 -0.192 0.000 1.040 118 T CA -0.826 61.139 62.100 -0.224 0.000 1.010 118 T CB 1.238 69.951 68.868 -0.259 0.000 1.177 118 T HN 0.522 nan 8.240 nan 0.000 0.546 119 R N -0.990 119.422 120.500 -0.147 0.000 2.615 119 R HA 0.657 4.995 4.340 -0.004 0.000 0.270 119 R C 1.354 177.584 176.300 -0.117 0.000 1.081 119 R CA -0.085 55.946 56.100 -0.115 0.000 1.154 119 R CB -1.349 28.898 30.300 -0.088 0.000 1.063 119 R HN 2.403 nan 8.270 nan 0.000 0.519 120 G N -1.745 107.000 108.800 -0.093 0.000 2.138 120 G HA2 -0.014 3.943 3.960 -0.004 0.000 0.193 120 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.193 120 G C 0.262 175.115 174.900 -0.077 0.000 0.998 120 G CA 0.430 45.483 45.100 -0.078 0.000 0.668 120 G HN 2.219 nan 8.290 nan 0.000 0.516 121 c N -1.472 117.078 118.600 -0.083 0.000 3.306 121 c HA 0.882 5.450 4.570 -0.004 0.000 0.335 121 c C 0.158 174.210 174.090 -0.065 0.000 1.382 121 c CA -0.765 55.523 56.329 -0.068 0.000 1.254 121 c CB 1.183 43.649 42.510 -0.073 0.000 1.555 121 c HN 1.146 nan 8.230 nan 0.000 0.463 122 R N 1.622 122.093 120.500 -0.049 0.000 2.543 122 R HA 0.690 5.028 4.340 -0.004 0.000 0.268 122 R C 0.295 176.567 176.300 -0.047 0.000 1.067 122 R CA 0.426 56.503 56.100 -0.040 0.000 1.142 122 R CB 0.584 30.870 30.300 -0.024 0.000 1.110 122 R HN 1.256 nan 8.270 nan 0.000 0.549 123 G N 0.228 109.008 108.800 -0.033 0.000 2.547 123 G HA2 0.446 4.404 3.960 -0.004 0.000 0.291 123 G HA3 0.446 4.404 3.960 -0.004 0.000 0.291 123 G C -0.411 174.489 174.900 0.001 0.000 1.211 123 G CA -0.489 44.594 45.100 -0.027 0.000 0.950 123 G HN 0.635 nan 8.290 nan 0.000 0.504 124 V N -2.348 117.585 119.914 0.032 0.000 3.001 124 V HA 0.932 5.050 4.120 -0.004 0.000 0.314 124 V C -0.440 175.735 176.094 0.135 0.000 1.099 124 V CA -1.373 60.975 62.300 0.079 0.000 0.989 124 V CB 1.994 33.873 31.823 0.092 0.000 1.040 124 V HN 0.970 nan 8.190 nan 0.000 0.434 125 R N 1.005 121.584 120.500 0.132 0.000 2.566 125 R HA 0.711 5.049 4.340 -0.004 0.000 0.271 125 R C -2.004 174.394 176.300 0.163 0.000 1.071 125 R CA -0.326 55.864 56.100 0.149 0.000 0.915 125 R CB 1.942 32.309 30.300 0.112 0.000 1.228 125 R HN 1.110 nan 8.270 nan 0.000 0.449 126 c N 4.022 122.752 118.600 0.216 0.000 2.654 126 c HA 0.763 5.330 4.570 -0.004 0.000 0.315 126 c C 0.173 174.458 174.090 0.325 0.000 1.054 126 c CA 0.056 56.535 56.329 0.249 0.000 1.419 126 c CB 0.311 43.012 42.510 0.318 0.000 1.889 126 c HN 0.875 nan 8.230 nan 0.000 0.447 127 A N 3.810 126.762 122.820 0.219 0.000 2.603 127 A HA 0.724 5.041 4.320 -0.004 0.000 0.277 127 A C 0.924 178.604 177.584 0.159 0.000 1.158 127 A CA 0.586 52.761 52.037 0.230 0.000 0.962 127 A CB -0.166 18.934 19.000 0.166 0.000 1.189 127 A HN 1.338 nan 8.150 nan 0.000 0.552 128 A N 0.058 122.919 122.820 0.068 0.000 2.346 128 A HA 0.417 4.735 4.320 -0.004 0.000 0.252 128 A C 0.118 177.667 177.584 -0.058 0.000 1.089 128 A CA 0.086 52.111 52.037 -0.020 0.000 0.797 128 A CB 0.067 19.007 19.000 -0.100 0.000 1.047 128 A HN 0.202 nan 8.150 nan 0.000 0.494 129 D N 1.274 121.655 120.400 -0.032 0.000 2.688 129 D HA 0.205 4.842 4.640 -0.004 0.000 0.228 129 D C 0.901 177.154 176.300 -0.079 0.000 1.116 129 D CA 0.034 54.036 54.000 0.004 0.000 1.023 129 D CB -0.664 40.168 40.800 0.054 0.000 1.100 129 D HN 0.415 nan 8.370 nan 0.000 0.487 130 I N 0.838 121.196 120.570 -0.354 0.000 2.361 130 I HA -0.240 3.928 4.170 -0.004 0.000 0.251 130 I C 2.061 178.180 176.117 0.004 0.000 1.133 130 I CA 0.481 61.586 61.300 -0.325 0.000 1.413 130 I CB 0.187 37.604 38.000 -0.973 0.000 1.073 130 I HN 0.217 nan 8.210 nan 0.000 0.424 131 V N 0.778 120.759 119.914 0.113 0.000 2.427 131 V HA -0.163 3.954 4.120 -0.004 0.000 0.248 131 V C 2.555 178.706 176.094 0.095 0.000 1.051 131 V CA 2.044 64.455 62.300 0.184 0.000 1.048 131 V CB -1.183 30.793 31.823 0.254 0.000 0.666 131 V HN 0.549 nan 8.190 nan 0.000 0.456 132 G N -1.053 107.799 108.800 0.086 0.000 2.408 132 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.217 132 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.217 132 G C 1.407 176.328 174.900 0.035 0.000 1.150 132 G CA 0.377 45.511 45.100 0.056 0.000 0.776 132 G HN 0.463 nan 8.290 nan 0.000 0.542 133 Q N -0.558 119.279 119.800 0.062 0.000 2.360 133 Q HA 0.109 4.446 4.340 -0.004 0.000 0.202 133 Q C 0.945 176.899 176.000 -0.077 0.000 0.915 133 Q CA -0.413 55.434 55.803 0.072 0.000 0.943 133 Q CB -0.451 28.404 28.738 0.195 0.000 1.064 133 Q HN 0.378 nan 8.270 nan 0.000 0.511 134 c N 3.819 122.331 118.600 -0.147 0.000 2.437 134 c HA 0.025 4.593 4.570 -0.004 0.000 0.399 134 c C -1.891 171.897 174.090 -0.503 0.000 1.478 134 c CA -1.155 54.904 56.329 -0.450 0.000 1.538 134 c CB -0.206 42.206 42.510 -0.162 0.000 2.506 134 c HN 0.203 nan 8.230 nan 0.000 0.603 135 P HA 0.119 nan 4.420 nan 0.000 0.266 135 P C 0.353 177.544 177.300 -0.182 0.000 1.195 135 P CA 0.668 63.553 63.100 -0.358 0.000 0.768 135 P CB 0.488 32.030 31.700 -0.263 0.000 0.838 136 A N 4.494 127.257 122.820 -0.095 0.000 1.927 136 A HA -0.271 4.046 4.320 -0.004 0.000 0.220 136 A C 1.720 179.281 177.584 -0.038 0.000 1.185 136 A CA 1.797 53.803 52.037 -0.053 0.000 0.639 136 A CB -0.951 18.036 19.000 -0.022 0.000 0.820 136 A HN 0.557 nan 8.150 nan 0.000 0.451 137 K N -0.737 119.667 120.400 0.007 0.000 2.432 137 K HA 0.201 4.519 4.320 -0.004 0.000 0.196 137 K C 1.054 177.581 176.600 -0.122 0.000 1.038 137 K CA 0.459 56.755 56.287 0.016 0.000 0.986 137 K CB -0.072 32.553 32.500 0.208 0.000 0.782 137 K HN 0.483 nan 8.250 nan 0.000 0.485 138 L N 0.565 121.699 121.223 -0.149 0.000 2.640 138 L HA 0.102 4.440 4.340 -0.004 0.000 0.230 138 L C -0.002 176.803 176.870 -0.108 0.000 1.123 138 L CA -0.058 54.670 54.840 -0.187 0.000 0.900 138 L CB 0.096 42.051 42.059 -0.174 0.000 1.146 138 L HN -0.024 nan 8.230 nan 0.000 0.484 139 K N 1.686 122.030 120.400 -0.092 0.000 2.401 139 K HA 0.329 4.646 4.320 -0.004 0.000 0.278 139 K C 0.222 176.794 176.600 -0.048 0.000 1.018 139 K CA -0.244 56.011 56.287 -0.052 0.000 0.981 139 K CB 1.023 33.494 32.500 -0.048 0.000 0.933 139 K HN 0.034 nan 8.250 nan 0.000 0.477 140 A N 5.100 127.908 122.820 -0.020 0.000 2.289 140 A HA 0.287 4.605 4.320 -0.004 0.000 0.298 140 A C -1.780 175.788 177.584 -0.027 0.000 1.208 140 A CA -1.575 50.444 52.037 -0.031 0.000 0.845 140 A CB 0.467 19.457 19.000 -0.016 0.000 1.125 140 A HN 0.517 nan 8.150 nan 0.000 0.517 141 P HA -0.154 nan 4.420 nan 0.000 0.216 141 P C 1.711 178.997 177.300 -0.025 0.000 1.153 141 P CA 1.918 65.001 63.100 -0.029 0.000 0.858 141 P CB 0.184 31.864 31.700 -0.033 0.000 0.789 142 G N -1.255 107.529 108.800 -0.027 0.000 2.479 142 G HA2 0.174 4.132 3.960 -0.004 0.000 0.220 142 G HA3 0.174 4.132 3.960 -0.004 0.000 0.220 142 G C 0.638 175.526 174.900 -0.021 0.000 1.115 142 G CA 0.724 45.809 45.100 -0.025 0.000 0.757 142 G HN 0.667 nan 8.290 nan 0.000 0.560 143 G N -2.492 106.300 108.800 -0.012 0.000 2.653 143 G HA2 0.562 4.520 3.960 -0.004 0.000 0.656 143 G HA3 0.562 4.520 3.960 -0.004 0.000 0.656 143 G C 0.113 175.026 174.900 0.022 0.000 1.419 143 G CA 0.077 45.174 45.100 -0.005 0.000 0.862 143 G HN 2.021 nan 8.290 nan 0.000 0.639 144 G N -1.141 107.692 108.800 0.056 0.000 2.610 144 G HA2 0.304 4.261 3.960 -0.004 0.000 0.304 144 G HA3 0.304 4.261 3.960 -0.004 0.000 0.304 144 G C 0.079 175.067 174.900 0.146 0.000 1.309 144 G CA 0.385 45.560 45.100 0.124 0.000 0.906 144 G HN 2.413 nan 8.290 nan 0.000 0.521 145 c N 1.445 120.191 118.600 0.244 0.000 2.386 145 c HA 0.656 5.224 4.570 -0.004 0.000 0.318 145 c C 0.584 174.862 174.090 0.314 0.000 1.128 145 c CA -0.945 55.540 56.329 0.261 0.000 1.438 145 c CB -1.280 41.434 42.510 0.339 0.000 1.987 145 c HN 0.715 nan 8.230 nan 0.000 0.426 146 N N 3.740 122.534 118.700 0.157 0.000 2.479 146 N HA 0.155 4.892 4.740 -0.004 0.000 0.257 146 N C -0.088 175.524 175.510 0.170 0.000 1.232 146 N CA 0.226 53.330 53.050 0.090 0.000 0.920 146 N CB 0.677 39.136 38.487 -0.048 0.000 1.105 146 N HN 0.745 nan 8.380 nan 0.000 0.444 147 D N 0.758 121.164 120.400 0.010 0.000 2.357 147 D HA 0.022 4.660 4.640 -0.004 0.000 0.242 147 D C 0.551 176.787 176.300 -0.107 0.000 1.153 147 D CA -0.490 53.465 54.000 -0.075 0.000 0.918 147 D CB 1.021 41.705 40.800 -0.193 0.000 1.181 147 D HN 0.496 nan 8.370 nan 0.000 0.435 148 A N 1.527 124.258 122.820 -0.148 0.000 1.969 148 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 148 A C 2.409 179.916 177.584 -0.129 0.000 1.169 148 A CA 1.375 53.188 52.037 -0.374 0.000 0.635 148 A CB -1.031 17.467 19.000 -0.835 0.000 0.810 148 A HN 0.797 nan 8.150 nan 0.000 0.445 149 c N -0.998 117.618 118.600 0.027 0.000 2.436 149 c HA -0.110 4.458 4.570 -0.004 0.000 0.277 149 c C 2.855 176.975 174.090 0.050 0.000 1.241 149 c CA 2.099 58.515 56.329 0.144 0.000 1.721 149 c CB -1.503 41.080 42.510 0.122 0.000 2.043 149 c HN 0.589 nan 8.230 nan 0.000 0.472 150 T N 0.674 115.209 114.554 -0.031 0.000 2.653 150 T HA -0.197 4.150 4.350 -0.004 0.000 0.268 150 T C 1.733 176.352 174.700 -0.135 0.000 1.035 150 T CA 2.283 64.338 62.100 -0.074 0.000 1.154 150 T CB -0.398 68.415 68.868 -0.091 0.000 0.862 150 T HN 0.489 nan 8.240 nan 0.000 0.441 151 V N -0.449 119.313 119.914 -0.253 0.000 2.407 151 V HA 0.028 4.145 4.120 -0.004 0.000 0.245 151 V C 1.793 177.559 176.094 -0.546 0.000 1.041 151 V CA 1.551 63.536 62.300 -0.525 0.000 1.040 151 V CB -0.457 30.819 31.823 -0.911 0.000 0.671 151 V HN 0.474 nan 8.190 nan 0.000 0.455 152 F N -1.706 118.252 119.950 0.013 0.000 2.727 152 F HA 0.281 4.805 4.527 -0.004 0.000 0.302 152 F C 1.005 176.891 175.800 0.143 0.000 1.107 152 F CA -0.194 57.877 58.000 0.118 0.000 1.277 152 F CB 0.442 39.611 39.000 0.282 0.000 1.079 152 F HN -0.049 nan 8.300 nan 0.000 0.594 153 Q N 1.622 121.589 119.800 0.279 0.000 2.463 153 Q HA -0.166 4.171 4.340 -0.004 0.000 0.299 153 Q C 0.020 176.124 176.000 0.174 0.000 1.353 153 Q CA 1.140 57.048 55.803 0.175 0.000 0.828 153 Q CB -2.350 26.449 28.738 0.103 0.000 1.157 153 Q HN 0.506 nan 8.270 nan 0.000 0.436 154 T N -4.838 109.844 114.554 0.213 0.000 2.918 154 T HA 0.565 4.912 4.350 -0.004 0.000 0.286 154 T C 1.291 176.018 174.700 0.046 0.000 1.026 154 T CA -0.091 62.058 62.100 0.081 0.000 1.031 154 T CB 1.856 70.691 68.868 -0.056 0.000 1.046 154 T HN 0.000 nan 8.240 nan 0.000 0.479 155 S N 0.539 116.241 115.700 0.003 0.000 2.400 155 S HA -0.125 4.343 4.470 -0.004 0.000 0.232 155 S C 1.822 176.419 174.600 -0.005 0.000 1.025 155 S CA 1.544 59.749 58.200 0.008 0.000 0.993 155 S CB -0.455 62.743 63.200 -0.004 0.000 0.808 155 S HN 0.909 nan 8.310 nan 0.000 0.478 156 E N 0.454 120.598 120.200 -0.095 0.000 2.072 156 E HA -0.084 4.264 4.350 -0.004 0.000 0.190 156 E C 1.532 178.118 176.600 -0.023 0.000 0.982 156 E CA 1.201 57.527 56.400 -0.124 0.000 0.803 156 E CB -0.272 29.257 29.700 -0.284 0.000 0.755 156 E HN 0.571 nan 8.360 nan 0.000 0.453 157 Y N -0.709 119.651 120.300 0.101 0.000 2.314 157 Y HA -0.072 4.475 4.550 -0.004 0.000 0.293 157 Y C 2.362 178.335 175.900 0.121 0.000 1.129 157 Y CA 0.635 58.814 58.100 0.132 0.000 1.201 157 Y CB -0.539 38.023 38.460 0.171 0.000 0.999 157 Y HN 0.205 nan 8.280 nan 0.000 0.541 158 c N -2.538 116.202 118.600 0.234 0.000 2.673 158 c HA 0.203 4.770 4.570 -0.004 0.000 0.264 158 c C 1.539 175.696 174.090 0.112 0.000 1.304 158 c CA -0.421 55.998 56.329 0.150 0.000 1.727 158 c CB -1.413 41.164 42.510 0.112 0.000 1.932 158 c HN 0.711 nan 8.230 nan 0.000 0.563 159 c N 1.930 120.601 118.600 0.118 0.000 4.350 159 c HA -0.204 4.363 4.570 -0.004 0.000 0.302 159 c C 1.745 175.871 174.090 0.061 0.000 1.390 159 c CA 0.963 57.352 56.329 0.101 0.000 2.016 159 c CB -2.774 39.814 42.510 0.129 0.000 1.271 159 c HN 0.768 nan 8.230 nan 0.000 0.760 160 T N 0.431 115.014 114.554 0.049 0.000 2.720 160 T HA -0.206 4.142 4.350 -0.004 0.000 0.268 160 T C 1.750 176.465 174.700 0.025 0.000 1.037 160 T CA 2.504 64.624 62.100 0.033 0.000 1.144 160 T CB -0.238 68.648 68.868 0.029 0.000 0.864 160 T HN 0.993 nan 8.240 nan 0.000 0.444 161 T N -1.196 113.373 114.554 0.025 0.000 3.023 161 T HA 0.308 4.655 4.350 -0.004 0.000 0.266 161 T C 1.869 176.583 174.700 0.022 0.000 1.093 161 T CA 1.090 63.202 62.100 0.019 0.000 1.129 161 T CB -0.271 68.606 68.868 0.016 0.000 0.899 161 T HN 0.581 nan 8.240 nan 0.000 0.491 162 G N 0.361 109.180 108.800 0.031 0.000 2.175 162 G HA2 0.046 4.003 3.960 -0.004 0.000 0.244 162 G HA3 0.046 4.003 3.960 -0.004 0.000 0.244 162 G C 0.147 175.073 174.900 0.044 0.000 0.982 162 G CA 0.244 45.364 45.100 0.033 0.000 0.641 162 G HN 1.106 nan 8.290 nan 0.000 0.527 163 K N -0.403 120.024 120.400 0.045 0.000 2.334 163 K HA 0.838 5.156 4.320 -0.004 0.000 0.265 163 K C 0.298 176.936 176.600 0.063 0.000 1.039 163 K CA 0.134 56.450 56.287 0.049 0.000 0.920 163 K CB 0.587 33.104 32.500 0.029 0.000 1.160 163 K HN 2.028 nan 8.250 nan 0.000 0.451 164 c N -1.260 117.399 118.600 0.100 0.000 3.312 164 c HA 0.957 5.525 4.570 -0.004 0.000 0.332 164 c C 0.491 174.673 174.090 0.152 0.000 1.340 164 c CA -0.204 56.191 56.329 0.110 0.000 1.265 164 c CB 1.489 44.089 42.510 0.149 0.000 1.563 164 c HN 1.159 nan 8.230 nan 0.000 0.471 165 G N 0.362 109.196 108.800 0.057 0.000 3.013 165 G HA2 0.908 4.865 3.960 -0.004 0.000 0.278 165 G HA3 0.908 4.865 3.960 -0.004 0.000 0.278 165 G C -3.052 171.632 174.900 -0.360 0.000 1.353 165 G CA -1.387 43.710 45.100 -0.005 0.000 1.043 165 G HN 0.792 nan 8.290 nan 0.000 0.523 166 P HA 0.308 nan 4.420 nan 0.000 0.272 166 P C -0.127 176.997 177.300 -0.294 0.000 1.240 166 P CA 0.043 62.686 63.100 -0.763 0.000 0.791 166 P CB 1.149 32.633 31.700 -0.361 0.000 0.978 167 T N -4.705 109.752 114.554 -0.162 0.000 2.865 167 T HA 0.219 4.566 4.350 -0.004 0.000 0.294 167 T C 0.905 175.610 174.700 0.008 0.000 1.119 167 T CA -0.524 61.578 62.100 0.004 0.000 1.007 167 T CB 1.334 70.346 68.868 0.241 0.000 1.225 167 T HN 0.173 nan 8.240 nan 0.000 0.515 168 E N -0.335 119.825 120.200 -0.066 0.000 2.085 168 E HA -0.114 4.234 4.350 -0.004 0.000 0.194 168 E C 1.557 178.115 176.600 -0.070 0.000 0.994 168 E CA 1.703 58.017 56.400 -0.142 0.000 0.801 168 E CB -0.861 28.661 29.700 -0.296 0.000 0.743 168 E HN 0.719 nan 8.360 nan 0.000 0.453 169 Y N 0.969 121.339 120.300 0.117 0.000 2.163 169 Y HA -0.121 4.426 4.550 -0.004 0.000 0.288 169 Y C 3.003 179.099 175.900 0.327 0.000 1.136 169 Y CA 1.452 59.652 58.100 0.166 0.000 1.147 169 Y CB -1.068 37.429 38.460 0.062 0.000 0.987 169 Y HN 0.353 nan 8.280 nan 0.000 0.509 170 S N 0.401 116.349 115.700 0.412 0.000 2.399 170 S HA -0.210 4.257 4.470 -0.004 0.000 0.231 170 S C 1.971 176.772 174.600 0.335 0.000 1.022 170 S CA 1.172 59.614 58.200 0.403 0.000 0.983 170 S CB -0.459 62.871 63.200 0.216 0.000 0.803 170 S HN 0.429 nan 8.310 nan 0.000 0.480 171 R N -0.333 120.290 120.500 0.204 0.000 2.148 171 R HA 0.072 4.409 4.340 -0.004 0.000 0.227 171 R C 2.075 178.446 176.300 0.118 0.000 1.103 171 R CA 1.256 57.435 56.100 0.131 0.000 0.983 171 R CB -0.508 29.833 30.300 0.069 0.000 0.874 171 R HN 0.597 nan 8.270 nan 0.000 0.451 172 F N 0.919 120.893 119.950 0.041 0.000 2.046 172 F HA -0.220 4.305 4.527 -0.004 0.000 0.297 172 F C 1.616 177.356 175.800 -0.101 0.000 1.123 172 F CA 1.463 59.415 58.000 -0.079 0.000 1.199 172 F CB -0.521 38.378 39.000 -0.169 0.000 0.972 172 F HN -0.173 nan 8.300 nan 0.000 0.474 173 F N 0.805 120.615 119.950 -0.233 0.000 2.161 173 F HA -0.174 4.350 4.527 -0.004 0.000 0.300 173 F C 2.419 178.083 175.800 -0.226 0.000 1.089 173 F CA 1.936 59.753 58.000 -0.305 0.000 1.282 173 F CB -0.849 38.168 39.000 0.029 0.000 1.010 173 F HN -0.026 nan 8.300 nan 0.000 0.485 174 K N 0.532 120.979 120.400 0.079 0.000 2.155 174 K HA -0.095 4.222 4.320 -0.004 0.000 0.203 174 K C 2.154 178.731 176.600 -0.038 0.000 1.052 174 K CA 0.926 57.245 56.287 0.053 0.000 0.948 174 K CB -0.207 32.355 32.500 0.104 0.000 0.728 174 K HN 0.078 nan 8.250 nan 0.000 0.448 175 R N -0.365 120.074 120.500 -0.102 0.000 2.075 175 R HA -0.070 4.268 4.340 -0.004 0.000 0.232 175 R C 1.756 177.960 176.300 -0.160 0.000 1.126 175 R CA 1.369 57.402 56.100 -0.112 0.000 0.963 175 R CB -0.212 30.025 30.300 -0.105 0.000 0.858 175 R HN 0.112 nan 8.270 nan 0.000 0.435 176 L N -0.421 120.617 121.223 -0.309 0.000 2.109 176 L HA -0.049 4.288 4.340 -0.004 0.000 0.207 176 L C 0.455 177.225 176.870 -0.167 0.000 1.086 176 L CA 1.060 55.718 54.840 -0.303 0.000 0.760 176 L CB 0.241 41.962 42.059 -0.563 0.000 0.910 176 L HN 0.226 nan 8.230 nan 0.000 0.437 177 c N -0.231 118.298 118.600 -0.118 0.000 3.164 177 c HA 0.297 4.865 4.570 -0.004 0.000 0.250 177 c C -1.309 172.788 174.090 0.012 0.000 1.151 177 c CA -0.916 55.403 56.329 -0.017 0.000 1.449 177 c CB 0.687 43.225 42.510 0.046 0.000 1.825 177 c HN 0.193 nan 8.230 nan 0.000 0.478 178 P HA -0.086 nan 4.420 nan 0.000 0.219 178 P C 0.592 177.887 177.300 -0.009 0.000 1.146 178 P CA 1.588 64.686 63.100 -0.004 0.000 0.808 178 P CB 0.237 31.932 31.700 -0.009 0.000 0.779 179 D N -1.344 119.063 120.400 0.012 0.000 2.358 179 D HA 0.298 4.935 4.640 -0.004 0.000 0.224 179 D C 0.340 176.659 176.300 0.032 0.000 1.123 179 D CA 0.081 54.085 54.000 0.007 0.000 0.833 179 D CB 0.004 40.823 40.800 0.032 0.000 0.946 179 D HN 0.063 nan 8.370 nan 0.000 0.505 180 A N -0.072 122.777 122.820 0.047 0.000 2.401 180 A HA 0.563 4.880 4.320 -0.004 0.000 0.310 180 A C -0.617 177.017 177.584 0.083 0.000 1.075 180 A CA -0.649 51.458 52.037 0.118 0.000 0.746 180 A CB 0.836 19.953 19.000 0.195 0.000 1.277 180 A HN -0.033 nan 8.150 nan 0.000 0.425 181 F N 1.668 121.648 119.950 0.050 0.000 2.608 181 F HA 0.119 4.643 4.527 -0.004 0.000 0.380 181 F C 1.839 177.660 175.800 0.034 0.000 1.083 181 F CA 1.481 59.489 58.000 0.013 0.000 1.266 181 F CB 0.954 39.936 39.000 -0.030 0.000 1.076 181 F HN 0.648 nan 8.300 nan 0.000 0.574 182 S N 2.949 118.791 115.700 0.237 0.000 2.505 182 S HA 0.206 4.674 4.470 -0.004 0.000 0.216 182 S C -0.365 174.445 174.600 0.350 0.000 1.018 182 S CA 0.041 58.402 58.200 0.268 0.000 0.911 182 S CB -0.304 63.100 63.200 0.341 0.000 0.818 182 S HN 0.674 nan 8.310 nan 0.000 0.497 183 Y N -3.449 116.942 120.300 0.152 0.000 2.713 183 Y HA 0.635 5.183 4.550 -0.004 0.000 0.335 183 Y C 0.508 176.503 175.900 0.158 0.000 1.222 183 Y CA -1.427 56.752 58.100 0.133 0.000 1.061 183 Y CB 0.666 39.218 38.460 0.153 0.000 1.314 183 Y HN -0.273 nan 8.280 nan 0.000 0.453 184 V N 1.329 121.274 119.914 0.051 0.000 2.332 184 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 184 V C 1.473 177.454 176.094 -0.188 0.000 1.055 184 V CA 2.279 64.546 62.300 -0.056 0.000 1.038 184 V CB -0.482 31.356 31.823 0.025 0.000 0.651 184 V HN 0.764 nan 8.190 nan 0.000 0.450 185 L N -0.127 120.848 121.223 -0.412 0.000 2.791 185 L HA 0.249 4.586 4.340 -0.004 0.000 0.239 185 L C 0.378 176.871 176.870 -0.628 0.000 1.203 185 L CA -0.352 54.284 54.840 -0.341 0.000 1.002 185 L CB -0.126 41.922 42.059 -0.018 0.000 1.295 185 L HN 0.245 nan 8.230 nan 0.000 0.504 186 D N 2.226 121.997 120.400 -1.047 0.000 2.506 186 D HA -0.111 4.527 4.640 -0.004 0.000 0.234 186 D C 0.482 176.646 176.300 -0.227 0.000 1.143 186 D CA 0.353 53.989 54.000 -0.606 0.000 0.871 186 D CB 0.754 41.356 40.800 -0.329 0.000 1.190 186 D HN -0.023 nan 8.370 nan 0.000 0.459 187 K N 4.063 124.384 120.400 -0.131 0.000 2.440 187 K HA -0.006 4.311 4.320 -0.004 0.000 0.275 187 K C -2.233 174.202 176.600 -0.275 0.000 1.082 187 K CA -0.821 55.394 56.287 -0.120 0.000 1.135 187 K CB 0.179 32.638 32.500 -0.069 0.000 0.864 187 K HN 0.201 nan 8.250 nan 0.000 0.479 188 P HA -0.042 nan 4.420 nan 0.000 0.266 188 P C -0.404 176.681 177.300 -0.359 0.000 1.195 188 P CA 0.092 62.993 63.100 -0.331 0.000 0.768 188 P CB 0.764 32.501 31.700 0.061 0.000 0.838 189 T N -2.045 112.166 114.554 -0.571 0.000 3.266 189 T HA 0.155 4.503 4.350 -0.004 0.000 0.278 189 T C 0.310 174.998 174.700 -0.021 0.000 1.010 189 T CA -0.363 61.579 62.100 -0.264 0.000 0.909 189 T CB -0.798 67.891 68.868 -0.299 0.000 1.122 189 T HN 0.144 nan 8.240 nan 0.000 0.536 190 T N 2.567 117.183 114.554 0.104 0.000 2.851 190 T HA 0.443 4.791 4.350 -0.004 0.000 0.298 190 T C 0.121 174.918 174.700 0.161 0.000 0.977 190 T CA -0.259 61.980 62.100 0.232 0.000 1.126 190 T CB 1.137 70.191 68.868 0.310 0.000 0.916 190 T HN 0.175 nan 8.240 nan 0.000 0.529 191 V N 4.050 124.041 119.914 0.128 0.000 2.427 191 V HA 0.307 4.424 4.120 -0.004 0.000 0.286 191 V C 0.619 176.744 176.094 0.052 0.000 1.034 191 V CA -0.757 61.582 62.300 0.065 0.000 0.893 191 V CB 1.729 33.551 31.823 -0.002 0.000 0.982 191 V HN 0.932 nan 8.190 nan 0.000 0.452 192 T N 4.296 118.857 114.554 0.012 0.000 2.728 192 T HA 0.340 4.688 4.350 -0.004 0.000 0.296 192 T C -0.141 174.466 174.700 -0.155 0.000 0.940 192 T CA -0.135 61.873 62.100 -0.153 0.000 1.013 192 T CB 0.233 69.057 68.868 -0.074 0.000 0.912 192 T HN 0.740 nan 8.240 nan 0.000 0.484 193 c N 5.430 123.909 118.600 -0.201 0.000 2.470 193 c HA 0.575 5.142 4.570 -0.004 0.000 0.341 193 c C -2.177 171.828 174.090 -0.142 0.000 1.190 193 c CA -1.921 54.333 56.329 -0.125 0.000 1.904 193 c CB 1.257 43.746 42.510 -0.034 0.000 2.354 193 c HN 0.587 nan 8.230 nan 0.000 0.509 194 P HA 0.137 nan 4.420 nan 0.000 0.265 194 P C 0.109 177.365 177.300 -0.074 0.000 1.187 194 P CA 0.643 63.688 63.100 -0.092 0.000 0.766 194 P CB 0.259 31.903 31.700 -0.092 0.000 0.820 195 G N 1.482 110.253 108.800 -0.047 0.000 2.414 195 G HA2 0.168 4.125 3.960 -0.004 0.000 0.236 195 G HA3 0.168 4.125 3.960 -0.004 0.000 0.236 195 G C 0.211 175.102 174.900 -0.016 0.000 1.293 195 G CA -0.001 45.092 45.100 -0.012 0.000 0.869 195 G HN 0.557 nan 8.290 nan 0.000 0.556 196 S N -0.226 115.483 115.700 0.015 0.000 3.635 196 S HA -0.198 4.269 4.470 -0.004 0.000 0.328 196 S C 1.133 175.682 174.600 -0.084 0.000 1.135 196 S CA 0.743 58.941 58.200 -0.004 0.000 0.942 196 S CB -1.648 61.545 63.200 -0.011 0.000 0.930 196 S HN 0.956 nan 8.310 nan 0.000 0.512 197 S N 2.064 117.683 115.700 -0.136 0.000 2.580 197 S HA 0.308 4.776 4.470 -0.004 0.000 0.266 197 S C 0.653 174.922 174.600 -0.551 0.000 1.354 197 S CA -0.304 57.661 58.200 -0.391 0.000 1.008 197 S CB 0.321 63.182 63.200 -0.564 0.000 0.898 197 S HN 0.523 nan 8.310 nan 0.000 0.555 198 N N -0.235 118.000 118.700 -0.775 0.000 2.328 198 N HA 0.602 5.339 4.740 -0.004 0.000 0.299 198 N C -1.534 173.335 175.510 -1.068 0.000 1.179 198 N CA -0.357 52.250 53.050 -0.738 0.000 0.793 198 N CB 1.225 39.483 38.487 -0.383 0.000 1.366 198 N HN 0.517 nan 8.380 nan 0.000 0.493 199 Y N -0.665 119.305 120.300 -0.549 0.000 2.588 199 Y HA 0.475 5.023 4.550 -0.003 0.000 0.343 199 Y C -0.090 175.655 175.900 -0.259 0.000 1.065 199 Y CA -0.981 56.849 58.100 -0.449 0.000 1.038 199 Y CB 2.106 40.187 38.460 -0.633 0.000 1.297 199 Y HN 0.251 nan 8.280 nan 0.000 0.467 200 R N 1.272 121.823 120.500 0.084 0.000 2.532 200 R HA 0.782 5.120 4.340 -0.004 0.000 0.297 200 R C -2.319 174.053 176.300 0.120 0.000 0.984 200 R CA -0.640 55.493 56.100 0.055 0.000 0.884 200 R CB 1.577 31.877 30.300 -0.001 0.000 1.182 200 R HN 0.574 nan 8.270 nan 0.000 0.442 201 V N 3.797 123.705 119.914 -0.009 0.000 2.370 201 V HA 0.367 4.485 4.120 -0.004 0.000 0.283 201 V C -0.333 175.550 176.094 -0.351 0.000 1.023 201 V CA -0.442 61.752 62.300 -0.176 0.000 0.857 201 V CB 1.774 33.385 31.823 -0.352 0.000 0.985 201 V HN 0.800 nan 8.190 nan 0.000 0.443 202 T N 5.931 120.311 114.554 -0.288 0.000 2.772 202 T HA 0.586 4.934 4.350 -0.004 0.000 0.288 202 T C -0.484 174.053 174.700 -0.272 0.000 0.994 202 T CA -0.189 61.756 62.100 -0.259 0.000 0.951 202 T CB 0.425 69.248 68.868 -0.074 0.000 0.933 202 T HN 0.245 nan 8.240 nan 0.000 0.447 203 F N 0.973 120.937 119.950 0.023 0.000 2.399 203 F HA 0.329 4.853 4.527 -0.004 0.000 0.342 203 F C 1.287 177.082 175.800 -0.008 0.000 1.106 203 F CA -1.388 56.618 58.000 0.011 0.000 1.196 203 F CB 0.045 39.037 39.000 -0.014 0.000 1.163 203 F HN 0.667 nan 8.300 nan 0.000 0.547 204 c N 3.334 122.062 118.600 0.214 0.000 3.896 204 c HA -0.137 4.430 4.570 -0.004 0.000 0.300 204 c C -0.826 173.317 174.090 0.088 0.000 1.322 204 c CA -0.596 55.809 56.329 0.128 0.000 2.130 204 c CB -2.274 40.255 42.510 0.032 0.000 1.363 204 c HN 0.686 nan 8.230 nan 0.000 0.642 205 P HA -0.060 nan 4.420 nan 0.000 0.220 205 P C 0.825 178.159 177.300 0.057 0.000 1.148 205 P CA 2.261 65.399 63.100 0.063 0.000 0.803 205 P CB 0.006 31.748 31.700 0.070 0.000 0.782 206 T N -3.338 111.259 114.554 0.072 0.000 2.940 206 T HA 0.804 5.152 4.350 -0.004 0.000 0.288 206 T C -0.417 174.319 174.700 0.061 0.000 1.045 206 T CA -0.558 61.579 62.100 0.060 0.000 1.018 206 T CB 2.363 71.270 68.868 0.065 0.000 1.151 206 T HN 0.211 nan 8.240 nan 0.000 0.529 207 A N 0.000 122.850 122.820 0.051 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 nan 52.037 nan 0.000 0.836 207 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486