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 1grw_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDIQTQ PGTKIVFNAP YDDKHTYHIK VINSSARRIG YGIKTTNMKR DATA SEQUENCE LGVDPPCGVL DPKEAVLLAV SCDAFAFGQE DTNNDRITVE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.590 174.600 -0.017 0.000 1.055 3 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 3 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 4 V N 0.717 120.621 119.914 -0.015 0.000 2.877 4 V HA 0.205 4.326 4.120 0.001 0.000 0.294 4 V C -1.683 174.402 176.094 -0.015 0.000 1.280 4 V CA -0.404 61.889 62.300 -0.012 0.000 1.372 4 V CB -1.082 30.738 31.823 -0.005 0.000 0.867 4 V HN 0.734 nan 8.190 nan 0.000 0.513 5 P HA 0.300 nan 4.420 nan 0.000 0.269 5 P C -2.611 174.683 177.300 -0.009 0.000 1.209 5 P CA -1.273 61.809 63.100 -0.031 0.000 0.776 5 P CB -0.381 31.299 31.700 -0.033 0.000 0.876 6 P HA 0.123 nan 4.420 nan 0.000 0.271 6 P C 0.689 178.068 177.300 0.131 0.000 1.216 6 P CA 0.237 63.366 63.100 0.048 0.000 0.776 6 P CB 0.345 31.989 31.700 -0.092 0.000 0.881 7 G N 1.912 110.852 108.800 0.233 0.000 2.516 7 G HA2 0.254 4.215 3.960 0.001 0.000 0.276 7 G HA3 0.254 4.215 3.960 0.001 0.000 0.276 7 G C -0.828 174.322 174.900 0.417 0.000 1.390 7 G CA -0.562 44.677 45.100 0.231 0.000 1.050 7 G HN 0.447 nan 8.290 nan 0.000 0.519 8 D N -0.553 120.004 120.400 0.261 0.000 2.225 8 D HA 0.458 5.098 4.640 0.001 0.000 0.249 8 D C 0.572 176.889 176.300 0.028 0.000 1.052 8 D CA -0.256 53.884 54.000 0.234 0.000 0.909 8 D CB 1.703 42.581 40.800 0.130 0.000 1.186 8 D HN 0.547 nan 8.370 nan 0.000 0.431 9 I N -2.480 118.003 120.570 -0.144 0.000 3.100 9 I HA 0.574 4.745 4.170 0.001 0.000 0.312 9 I C -0.760 175.241 176.117 -0.194 0.000 1.063 9 I CA -1.207 59.891 61.300 -0.336 0.000 1.031 9 I CB 1.339 38.881 38.000 -0.764 0.000 1.243 9 I HN 0.100 nan 8.210 nan 0.000 0.483 10 Q N 1.275 120.964 119.800 -0.184 0.000 2.356 10 Q HA 0.551 4.892 4.340 0.001 0.000 0.270 10 Q C -1.032 174.887 176.000 -0.135 0.000 1.058 10 Q CA -0.851 54.882 55.803 -0.117 0.000 0.802 10 Q CB 2.564 31.256 28.738 -0.076 0.000 1.303 10 Q HN 0.845 nan 8.270 nan 0.000 0.444 11 T N -0.800 113.695 114.554 -0.099 0.000 2.924 11 T HA 0.603 4.954 4.350 0.001 0.000 0.291 11 T C -0.564 174.104 174.700 -0.053 0.000 1.045 11 T CA -0.896 61.150 62.100 -0.091 0.000 1.015 11 T CB 1.613 70.428 68.868 -0.089 0.000 1.103 11 T HN 0.500 nan 8.240 nan 0.000 0.496 12 Q N 1.661 121.437 119.800 -0.039 0.000 2.294 12 Q HA 0.397 4.737 4.340 0.001 0.000 0.264 12 Q C -2.802 173.202 176.000 0.005 0.000 0.992 12 Q CA -2.008 53.786 55.803 -0.015 0.000 0.747 12 Q CB 2.513 31.245 28.738 -0.010 0.000 1.262 12 Q HN 0.502 nan 8.270 nan 0.000 0.452 13 P HA 0.045 nan 4.420 nan 0.000 0.272 13 P C 0.514 177.802 177.300 -0.021 0.000 1.230 13 P CA -0.038 63.059 63.100 -0.005 0.000 0.788 13 P CB 0.794 32.490 31.700 -0.007 0.000 0.949 14 G N 0.068 108.856 108.800 -0.021 0.000 2.623 14 G HA2 -0.068 3.892 3.960 0.001 0.000 0.214 14 G HA3 -0.068 3.892 3.960 0.001 0.000 0.214 14 G C 0.869 175.756 174.900 -0.022 0.000 1.138 14 G CA 1.024 46.110 45.100 -0.023 0.000 0.794 14 G HN 0.625 nan 8.290 nan 0.000 0.535 15 T N -3.115 111.423 114.554 -0.027 0.000 2.992 15 T HA 0.331 4.682 4.350 0.001 0.000 0.255 15 T C 0.460 175.132 174.700 -0.046 0.000 0.938 15 T CA 0.402 62.486 62.100 -0.028 0.000 0.895 15 T CB 0.487 69.341 68.868 -0.022 0.000 1.221 15 T HN 0.523 nan 8.240 nan 0.000 0.512 16 K N -0.069 120.293 120.400 -0.063 0.000 2.735 16 K HA 0.671 4.992 4.320 0.001 0.000 0.295 16 K C -2.240 174.283 176.600 -0.130 0.000 1.052 16 K CA -1.181 55.042 56.287 -0.106 0.000 0.853 16 K CB 1.134 33.566 32.500 -0.113 0.000 1.535 16 K HN 0.128 nan 8.250 nan 0.000 0.383 17 I N 1.432 121.868 120.570 -0.222 0.000 2.533 17 I HA 0.371 4.542 4.170 0.001 0.000 0.290 17 I C -1.593 174.261 176.117 -0.439 0.000 1.056 17 I CA -1.016 60.123 61.300 -0.268 0.000 1.057 17 I CB 2.094 39.951 38.000 -0.239 0.000 1.240 17 I HN 0.469 nan 8.210 nan 0.000 0.423 18 V N 7.788 127.527 119.914 -0.290 0.000 2.394 18 V HA 0.412 4.532 4.120 0.001 0.000 0.282 18 V C -0.627 175.355 176.094 -0.187 0.000 1.031 18 V CA -0.393 61.747 62.300 -0.267 0.000 0.881 18 V CB 1.198 32.975 31.823 -0.077 0.000 0.982 18 V HN 0.396 nan 8.190 nan 0.000 0.451 19 F N 3.494 123.262 119.950 -0.304 0.000 2.415 19 F HA 0.479 5.007 4.527 0.001 0.000 0.348 19 F C 0.686 176.647 175.800 0.269 0.000 1.119 19 F CA -1.575 56.332 58.000 -0.154 0.000 1.069 19 F CB 0.884 39.878 39.000 -0.010 0.000 1.124 19 F HN 0.434 nan 8.300 nan 0.000 0.472 20 N N 1.995 121.012 118.700 0.528 0.000 2.479 20 N HA 0.460 5.200 4.740 0.001 0.000 0.285 20 N C 0.054 175.593 175.510 0.049 0.000 1.075 20 N CA -0.278 52.949 53.050 0.295 0.000 0.967 20 N CB 1.984 40.608 38.487 0.228 0.000 1.137 20 N HN 0.664 nan 8.380 nan 0.000 0.472 21 A N 3.229 125.782 122.820 -0.445 0.000 2.409 21 A HA 0.272 4.593 4.320 0.001 0.000 0.246 21 A C -1.805 175.562 177.584 -0.362 0.000 1.099 21 A CA -0.722 50.650 52.037 -1.109 0.000 0.789 21 A CB -0.656 17.815 19.000 -0.881 0.000 1.053 21 A HN 0.494 nan 8.150 nan 0.000 0.503 22 P HA 0.104 nan 4.420 nan 0.000 0.269 22 P C -1.146 175.825 177.300 -0.549 0.000 1.209 22 P CA 0.465 63.328 63.100 -0.394 0.000 0.776 22 P CB 0.141 31.762 31.700 -0.132 0.000 0.876 23 Y N 0.843 121.029 120.300 -0.189 0.000 2.774 23 Y HA 0.116 4.666 4.550 0.001 0.000 0.305 23 Y C 0.961 176.737 175.900 -0.206 0.000 1.067 23 Y CA -0.488 57.454 58.100 -0.263 0.000 1.304 23 Y CB -0.312 37.826 38.460 -0.538 0.000 1.209 23 Y HN 0.300 nan 8.280 nan 0.000 0.543 24 D N -2.377 117.990 120.400 -0.055 0.000 2.440 24 D HA 0.147 4.787 4.640 0.001 0.000 0.216 24 D C -0.137 176.168 176.300 0.008 0.000 1.150 24 D CA 0.215 54.208 54.000 -0.012 0.000 0.832 24 D CB 0.602 41.389 40.800 -0.021 0.000 0.992 24 D HN 0.086 nan 8.370 nan 0.000 0.502 25 D N 0.179 120.569 120.400 -0.017 0.000 2.583 25 D HA 0.201 4.841 4.640 0.001 0.000 0.248 25 D C -1.258 175.048 176.300 0.010 0.000 1.209 25 D CA -0.630 53.392 54.000 0.036 0.000 0.848 25 D CB 2.429 43.306 40.800 0.128 0.000 1.431 25 D HN -0.076 nan 8.370 nan 0.000 0.436 26 K N 1.618 122.068 120.400 0.083 0.000 2.276 26 K HA 0.266 4.587 4.320 0.001 0.000 0.283 26 K C -1.064 175.651 176.600 0.192 0.000 1.044 26 K CA -0.235 56.102 56.287 0.084 0.000 0.944 26 K CB 0.426 32.965 32.500 0.065 0.000 1.012 26 K HN 0.338 nan 8.250 nan 0.000 0.472 27 H N 1.707 120.771 119.070 -0.011 0.000 2.469 27 H HA 0.296 4.852 4.556 0.001 0.000 0.342 27 H C -0.787 174.405 175.328 -0.227 0.000 1.115 27 H CA -0.604 55.357 56.048 -0.145 0.000 1.204 27 H CB 2.124 31.815 29.762 -0.118 0.000 1.492 27 H HN 0.520 nan 8.280 nan 0.000 0.499 28 T N 4.278 118.708 114.554 -0.206 0.000 2.772 28 T HA 0.379 4.729 4.350 0.001 0.000 0.288 28 T C -0.454 174.021 174.700 -0.375 0.000 0.994 28 T CA -0.475 61.496 62.100 -0.215 0.000 0.951 28 T CB 0.062 68.844 68.868 -0.143 0.000 0.933 28 T HN 0.291 nan 8.240 nan 0.000 0.447 29 Y N 1.265 121.444 120.300 -0.202 0.000 2.568 29 Y HA 0.596 5.146 4.550 0.001 0.000 0.327 29 Y C 0.481 176.222 175.900 -0.266 0.000 1.163 29 Y CA -0.962 57.090 58.100 -0.079 0.000 1.219 29 Y CB 1.276 39.787 38.460 0.085 0.000 1.308 29 Y HN 0.630 nan 8.280 nan 0.000 0.503 30 H N 0.339 119.542 119.070 0.222 0.000 2.637 30 H HA 0.623 5.179 4.556 0.001 0.000 0.363 30 H C -1.183 174.209 175.328 0.106 0.000 1.131 30 H CA -0.589 55.531 56.048 0.120 0.000 1.183 30 H CB 1.650 31.448 29.762 0.060 0.000 1.637 30 H HN 0.405 nan 8.280 nan 0.000 0.531 31 I N 1.939 122.603 120.570 0.157 0.000 2.498 31 I HA 0.267 4.437 4.170 0.001 0.000 0.290 31 I C -0.561 175.579 176.117 0.039 0.000 1.032 31 I CA -0.826 60.521 61.300 0.078 0.000 1.073 31 I CB 2.025 40.047 38.000 0.037 0.000 1.251 31 I HN 0.352 nan 8.210 nan 0.000 0.426 32 K N 5.534 125.938 120.400 0.008 0.000 2.211 32 K HA 0.590 4.911 4.320 0.001 0.000 0.275 32 K C -1.388 175.160 176.600 -0.087 0.000 1.024 32 K CA -0.431 55.838 56.287 -0.029 0.000 0.887 32 K CB 1.328 33.816 32.500 -0.020 0.000 1.084 32 K HN 0.377 nan 8.250 nan 0.000 0.463 33 V N 6.627 126.456 119.914 -0.142 0.000 2.384 33 V HA 0.421 4.541 4.120 0.001 0.000 0.287 33 V C -0.325 175.646 176.094 -0.205 0.000 1.020 33 V CA -0.774 61.391 62.300 -0.225 0.000 0.850 33 V CB 1.203 32.805 31.823 -0.370 0.000 0.987 33 V HN 0.676 nan 8.190 nan 0.000 0.436 34 I N 3.977 124.433 120.570 -0.190 0.000 2.433 34 I HA 0.405 4.575 4.170 0.001 0.000 0.292 34 I C 0.015 176.026 176.117 -0.177 0.000 1.001 34 I CA -0.543 60.670 61.300 -0.146 0.000 1.119 34 I CB 1.850 39.791 38.000 -0.098 0.000 1.289 34 I HN 0.503 nan 8.210 nan 0.000 0.438 35 N N 3.763 122.382 118.700 -0.136 0.000 2.555 35 N HA 0.126 4.867 4.740 0.001 0.000 0.244 35 N C 0.405 175.873 175.510 -0.070 0.000 1.114 35 N CA 0.023 52.998 53.050 -0.124 0.000 0.963 35 N CB 0.687 39.136 38.487 -0.063 0.000 1.276 35 N HN 0.539 nan 8.380 nan 0.000 0.510 36 S N 0.390 116.047 115.700 -0.072 0.000 2.522 36 S HA -0.051 4.419 4.470 0.001 0.000 0.227 36 S C 1.020 175.617 174.600 -0.005 0.000 0.986 36 S CA -0.006 58.174 58.200 -0.034 0.000 0.929 36 S CB -0.282 62.901 63.200 -0.029 0.000 0.769 36 S HN 0.733 nan 8.310 nan 0.000 0.529 37 S N 1.496 117.202 115.700 0.009 0.000 2.641 37 S HA 0.601 5.072 4.470 0.001 0.000 0.261 37 S C 1.038 175.655 174.600 0.028 0.000 1.257 37 S CA -0.249 57.973 58.200 0.037 0.000 0.983 37 S CB 0.896 64.143 63.200 0.078 0.000 0.990 37 S HN 0.234 nan 8.310 nan 0.000 0.572 38 A N 0.098 122.937 122.820 0.031 0.000 2.251 38 A HA 0.318 4.639 4.320 0.001 0.000 0.209 38 A C 0.928 178.525 177.584 0.022 0.000 1.187 38 A CA -0.200 51.850 52.037 0.022 0.000 0.823 38 A CB -0.271 18.740 19.000 0.018 0.000 0.846 38 A HN 0.731 nan 8.150 nan 0.000 0.486 39 R N -0.628 119.891 120.500 0.032 0.000 2.854 39 R HA 0.448 4.789 4.340 0.001 0.000 0.271 39 R C -0.109 176.211 176.300 0.033 0.000 0.996 39 R CA -0.930 55.185 56.100 0.025 0.000 0.961 39 R CB 1.493 31.806 30.300 0.022 0.000 1.182 39 R HN 0.317 nan 8.270 nan 0.000 0.479 40 R N 2.830 123.338 120.500 0.013 0.000 2.537 40 R HA 0.194 4.535 4.340 0.001 0.000 0.280 40 R C -0.357 175.960 176.300 0.028 0.000 1.058 40 R CA 0.155 56.265 56.100 0.017 0.000 1.057 40 R CB 0.245 30.539 30.300 -0.010 0.000 0.973 40 R HN 0.615 nan 8.270 nan 0.000 0.438 41 I N 0.109 120.737 120.570 0.096 0.000 2.828 41 I HA 0.661 4.831 4.170 0.001 0.000 0.302 41 I C -0.310 175.969 176.117 0.270 0.000 1.101 41 I CA -1.198 60.215 61.300 0.188 0.000 1.031 41 I CB 2.445 40.626 38.000 0.302 0.000 1.231 41 I HN 0.625 nan 8.210 nan 0.000 0.427 42 G N 3.348 112.369 108.800 0.368 0.000 2.388 42 G HA2 0.671 4.631 3.960 0.001 0.000 0.330 42 G HA3 0.671 4.631 3.960 0.001 0.000 0.330 42 G C -1.570 173.796 174.900 0.777 0.000 1.142 42 G CA -0.583 44.872 45.100 0.593 0.000 0.908 42 G HN 0.840 nan 8.290 nan 0.000 0.473 43 Y N -0.633 120.022 120.300 0.591 0.000 2.553 43 Y HA 0.821 5.371 4.550 0.001 0.000 0.347 43 Y C -0.064 175.902 175.900 0.110 0.000 1.019 43 Y CA -1.750 56.644 58.100 0.489 0.000 1.032 43 Y CB 1.597 40.220 38.460 0.271 0.000 1.284 43 Y HN 0.794 nan 8.280 nan 0.000 0.466 44 G N 2.977 112.056 108.800 0.464 0.000 2.571 44 G HA2 0.674 4.635 3.960 0.001 0.000 0.304 44 G HA3 0.674 4.635 3.960 0.001 0.000 0.304 44 G C -1.824 173.254 174.900 0.297 0.000 1.314 44 G CA -1.005 44.171 45.100 0.126 0.000 0.975 44 G HN 0.557 nan 8.290 nan 0.000 0.485 45 I N 0.759 121.436 120.570 0.178 0.000 2.493 45 I HA 0.533 4.703 4.170 0.001 0.000 0.298 45 I C -0.078 176.105 176.117 0.110 0.000 0.998 45 I CA -0.811 60.584 61.300 0.159 0.000 1.137 45 I CB 1.768 39.847 38.000 0.132 0.000 1.310 45 I HN 0.364 nan 8.210 nan 0.000 0.445 46 K N 2.858 123.318 120.400 0.101 0.000 2.477 46 K HA 0.663 4.983 4.320 0.001 0.000 0.255 46 K C -0.505 176.128 176.600 0.055 0.000 0.952 46 K CA -0.690 55.642 56.287 0.075 0.000 0.826 46 K CB 3.126 35.673 32.500 0.080 0.000 1.331 46 K HN 0.773 nan 8.250 nan 0.000 0.437 47 T N -2.389 112.190 114.554 0.042 0.000 2.916 47 T HA 0.234 4.585 4.350 0.001 0.000 0.292 47 T C 0.860 175.573 174.700 0.021 0.000 1.055 47 T CA -0.590 61.529 62.100 0.031 0.000 1.009 47 T CB 1.458 70.346 68.868 0.034 0.000 1.118 47 T HN 0.611 nan 8.240 nan 0.000 0.497 48 T N -0.290 114.272 114.554 0.012 0.000 3.148 48 T HA 0.214 4.564 4.350 0.001 0.000 0.253 48 T C 0.602 175.302 174.700 0.000 0.000 1.134 48 T CA -0.031 62.073 62.100 0.006 0.000 1.051 48 T CB -0.340 68.528 68.868 0.000 0.000 0.959 48 T HN 0.622 nan 8.240 nan 0.000 0.525 49 N N 0.347 119.047 118.700 0.001 0.000 2.685 49 N HA 0.337 5.077 4.740 0.001 0.000 0.252 49 N C 0.548 176.053 175.510 -0.008 0.000 1.261 49 N CA -0.230 52.812 53.050 -0.013 0.000 0.768 49 N CB 0.858 39.325 38.487 -0.032 0.000 1.304 49 N HN 0.154 nan 8.380 nan 0.000 0.536 50 M N 0.861 120.460 119.600 -0.001 0.000 2.149 50 M HA -0.151 4.330 4.480 0.001 0.000 0.261 50 M C 1.635 177.934 176.300 -0.003 0.000 1.064 50 M CA 1.574 56.876 55.300 0.004 0.000 1.102 50 M CB 0.033 32.637 32.600 0.007 0.000 1.369 50 M HN 0.308 nan 8.290 nan 0.000 0.408 51 K N -0.128 120.266 120.400 -0.010 0.000 2.026 51 K HA -0.185 4.136 4.320 0.001 0.000 0.208 51 K C 2.193 178.781 176.600 -0.020 0.000 1.048 51 K CA 1.391 57.671 56.287 -0.012 0.000 0.929 51 K CB -0.208 32.284 32.500 -0.013 0.000 0.713 51 K HN 0.322 nan 8.250 nan 0.000 0.439 52 R N 0.548 121.019 120.500 -0.049 0.000 2.128 52 R HA 0.082 4.423 4.340 0.001 0.000 0.211 52 R C 0.198 176.473 176.300 -0.041 0.000 1.067 52 R CA 0.279 56.327 56.100 -0.086 0.000 1.010 52 R CB 0.266 30.428 30.300 -0.231 0.000 0.922 52 R HN -0.001 nan 8.270 nan 0.000 0.457 53 L N 0.583 121.800 121.223 -0.010 0.000 2.325 53 L HA 0.603 4.944 4.340 0.001 0.000 0.278 53 L C -0.100 176.789 176.870 0.031 0.000 1.023 53 L CA -0.932 53.929 54.840 0.034 0.000 0.811 53 L CB 2.078 44.179 42.059 0.069 0.000 1.249 53 L HN 0.135 nan 8.230 nan 0.000 0.431 54 G N 1.464 110.287 108.800 0.038 0.000 2.701 54 G HA2 0.652 4.612 3.960 0.001 0.000 0.300 54 G HA3 0.652 4.612 3.960 0.001 0.000 0.300 54 G C -1.559 173.360 174.900 0.032 0.000 1.410 54 G CA -0.360 44.757 45.100 0.028 0.000 1.014 54 G HN 0.295 nan 8.290 nan 0.000 0.509 55 V N 1.363 121.296 119.914 0.031 0.000 2.680 55 V HA 0.747 4.868 4.120 0.001 0.000 0.309 55 V C -1.208 174.902 176.094 0.027 0.000 1.052 55 V CA -0.765 61.555 62.300 0.033 0.000 0.908 55 V CB 2.198 34.050 31.823 0.048 0.000 1.001 55 V HN 0.759 nan 8.190 nan 0.000 0.431 56 D N 3.795 124.212 120.400 0.028 0.000 2.891 56 D HA 0.406 5.047 4.640 0.001 0.000 0.224 56 D C -2.948 173.384 176.300 0.054 0.000 1.321 56 D CA -1.120 52.899 54.000 0.033 0.000 0.929 56 D CB 3.326 44.138 40.800 0.020 0.000 1.551 56 D HN 0.307 nan 8.370 nan 0.000 0.574 57 P HA 0.280 nan 4.420 nan 0.000 0.274 57 P C -2.155 175.189 177.300 0.074 0.000 1.231 57 P CA -1.094 62.043 63.100 0.062 0.000 0.790 57 P CB 0.810 32.557 31.700 0.079 0.000 0.951 58 P HA 0.070 nan 4.420 nan 0.000 0.251 58 P C -0.136 177.092 177.300 -0.120 0.000 1.223 58 P CA 0.376 63.468 63.100 -0.014 0.000 0.796 58 P CB -0.018 31.662 31.700 -0.034 0.000 1.068 59 C N -3.720 115.414 119.300 -0.275 0.000 3.303 59 C HA 0.912 5.372 4.460 0.001 0.000 0.340 59 C C -0.119 174.319 174.990 -0.920 0.000 1.274 59 C CA -0.289 58.232 59.018 -0.829 0.000 1.234 59 C CB 1.554 28.517 27.740 -1.296 0.000 1.532 59 C HN 0.374 nan 8.230 nan 0.000 0.483 60 G N -0.010 107.873 108.800 -1.527 0.000 2.490 60 G HA2 0.723 4.684 3.960 0.001 0.000 0.308 60 G HA3 0.723 4.684 3.960 0.001 0.000 0.308 60 G C -2.063 172.606 174.900 -0.386 0.000 1.286 60 G CA -0.058 44.584 45.100 -0.762 0.000 0.825 60 G HN 1.579 nan 8.290 nan 0.000 0.479 61 V N 0.021 119.981 119.914 0.078 0.000 2.876 61 V HA 0.759 4.880 4.120 0.001 0.000 0.312 61 V C -1.242 175.020 176.094 0.279 0.000 1.085 61 V CA -0.745 61.707 62.300 0.253 0.000 0.945 61 V CB 1.900 33.877 31.823 0.255 0.000 1.017 61 V HN 0.618 nan 8.190 nan 0.000 0.428 62 L N 3.269 124.643 121.223 0.252 0.000 2.441 62 L HA 0.543 4.884 4.340 0.001 0.000 0.270 62 L C -0.126 176.804 176.870 0.100 0.000 0.973 62 L CA -0.196 54.745 54.840 0.169 0.000 0.842 62 L CB 1.600 43.751 42.059 0.153 0.000 1.239 62 L HN 0.635 nan 8.230 nan 0.000 0.406 63 D N 4.399 124.842 120.400 0.072 0.000 2.371 63 D HA 0.197 4.837 4.640 0.001 0.000 0.242 63 D C -2.229 174.091 176.300 0.032 0.000 1.218 63 D CA -0.921 53.108 54.000 0.047 0.000 0.945 63 D CB 0.745 41.568 40.800 0.038 0.000 1.137 63 D HN 0.226 nan 8.370 nan 0.000 0.464 64 P HA -0.026 nan 4.420 nan 0.000 0.264 64 P C -0.094 177.211 177.300 0.007 0.000 1.183 64 P CA 0.484 63.593 63.100 0.015 0.000 0.763 64 P CB 0.334 32.042 31.700 0.014 0.000 0.807 65 K N -1.241 119.157 120.400 -0.003 0.000 3.529 65 K HA -0.257 4.063 4.320 0.001 0.000 0.313 65 K C 0.474 177.067 176.600 -0.011 0.000 1.316 65 K CA 1.155 57.436 56.287 -0.010 0.000 0.988 65 K CB -1.126 31.371 32.500 -0.005 0.000 1.252 65 K HN 0.625 nan 8.250 nan 0.000 0.438 66 E N 0.635 120.833 120.200 -0.004 0.000 2.343 66 E HA 0.505 4.855 4.350 0.001 0.000 0.269 66 E C -0.651 175.938 176.600 -0.019 0.000 1.047 66 E CA 0.015 56.416 56.400 0.001 0.000 0.874 66 E CB 1.036 30.751 29.700 0.024 0.000 1.033 66 E HN 0.288 nan 8.360 nan 0.000 0.409 67 A N 3.282 126.090 122.820 -0.020 0.000 2.380 67 A HA 0.639 4.960 4.320 0.001 0.000 0.315 67 A C -1.339 176.229 177.584 -0.027 0.000 1.101 67 A CA -0.714 51.297 52.037 -0.043 0.000 0.771 67 A CB 2.041 21.017 19.000 -0.041 0.000 1.287 67 A HN 0.448 nan 8.150 nan 0.000 0.436 68 V N 1.863 121.742 119.914 -0.057 0.000 2.841 68 V HA 0.702 4.822 4.120 0.001 0.000 0.310 68 V C -1.766 174.309 176.094 -0.031 0.000 1.090 68 V CA -0.693 61.592 62.300 -0.025 0.000 0.930 68 V CB 1.798 33.618 31.823 -0.005 0.000 1.014 68 V HN 0.979 nan 8.190 nan 0.000 0.425 69 L N 6.761 127.995 121.223 0.018 0.000 2.294 69 L HA 0.623 4.963 4.340 0.001 0.000 0.283 69 L C -0.732 176.201 176.870 0.106 0.000 1.015 69 L CA 0.129 55.002 54.840 0.055 0.000 0.831 69 L CB 1.108 43.200 42.059 0.054 0.000 1.217 69 L HN 0.646 nan 8.230 nan 0.000 0.420 70 L N 4.486 125.762 121.223 0.088 0.000 2.343 70 L HA 0.759 5.100 4.340 0.001 0.000 0.275 70 L C 0.198 177.097 176.870 0.047 0.000 1.056 70 L CA -0.664 54.218 54.840 0.070 0.000 0.804 70 L CB 1.551 43.625 42.059 0.025 0.000 1.203 70 L HN 0.711 nan 8.230 nan 0.000 0.440 71 A N 2.921 125.729 122.820 -0.019 0.000 2.258 71 A HA 0.645 4.966 4.320 0.001 0.000 0.316 71 A C -0.630 176.889 177.584 -0.107 0.000 1.279 71 A CA -0.455 51.447 52.037 -0.225 0.000 0.876 71 A CB 0.940 19.824 19.000 -0.193 0.000 1.170 71 A HN 0.404 nan 8.150 nan 0.000 0.520 72 V N 3.640 123.498 119.914 -0.094 0.000 2.311 72 V HA 0.357 4.477 4.120 0.001 0.000 0.275 72 V C 0.310 176.421 176.094 0.028 0.000 1.022 72 V CA -0.401 61.921 62.300 0.037 0.000 0.830 72 V CB 0.674 32.593 31.823 0.160 0.000 1.012 72 V HN 0.931 nan 8.190 nan 0.000 0.452 73 S N 3.153 118.857 115.700 0.006 0.000 2.578 73 S HA 0.561 5.031 4.470 0.001 0.000 0.283 73 S C -0.301 174.295 174.600 -0.007 0.000 1.195 73 S CA -0.704 57.488 58.200 -0.014 0.000 1.050 73 S CB 1.740 64.932 63.200 -0.013 0.000 1.012 73 S HN 0.746 nan 8.310 nan 0.000 0.511 74 C N 2.962 122.234 119.300 -0.047 0.000 2.356 74 C HA 0.427 4.888 4.460 0.001 0.000 0.324 74 C C 0.043 175.056 174.990 0.038 0.000 1.167 74 C CA -0.704 58.294 59.018 -0.034 0.000 1.420 74 C CB -0.773 26.849 27.740 -0.197 0.000 2.036 74 C HN 1.002 nan 8.230 nan 0.000 0.435 75 D N 2.949 123.372 120.400 0.038 0.000 2.364 75 D HA 0.342 4.982 4.640 0.001 0.000 0.236 75 D C 0.572 177.003 176.300 0.219 0.000 1.221 75 D CA 0.606 54.657 54.000 0.086 0.000 0.891 75 D CB 1.144 41.980 40.800 0.060 0.000 1.190 75 D HN 0.863 nan 8.370 nan 0.000 0.449 76 A N 0.933 123.867 122.820 0.191 0.000 2.483 76 A HA 0.458 4.779 4.320 0.001 0.000 0.238 76 A C -0.390 177.422 177.584 0.380 0.000 1.070 76 A CA 0.176 52.353 52.037 0.234 0.000 0.770 76 A CB -0.319 18.748 19.000 0.113 0.000 1.008 76 A HN 0.489 nan 8.150 nan 0.000 0.497 77 F N -2.210 117.775 119.950 0.059 0.000 2.807 77 F HA 0.641 5.168 4.527 0.001 0.000 0.316 77 F C -0.387 175.450 175.800 0.063 0.000 1.162 77 F CA -1.060 56.959 58.000 0.032 0.000 0.910 77 F CB 1.121 40.115 39.000 -0.011 0.000 1.314 77 F HN 0.749 nan 8.300 nan 0.000 0.454 78 A N 1.953 124.758 122.820 -0.025 0.000 2.774 78 A HA 0.451 4.771 4.320 0.001 0.000 0.326 78 A C 0.389 177.885 177.584 -0.147 0.000 1.478 78 A CA -0.485 51.493 52.037 -0.098 0.000 1.099 78 A CB -1.020 17.968 19.000 -0.019 0.000 1.148 78 A HN 0.942 nan 8.150 nan 0.000 0.519 79 F N 2.880 122.508 119.950 -0.537 0.000 2.120 79 F HA -0.127 4.401 4.527 0.001 0.000 0.300 79 F C 2.036 177.729 175.800 -0.179 0.000 1.095 79 F CA 2.518 60.233 58.000 -0.475 0.000 1.249 79 F CB -0.185 38.511 39.000 -0.506 0.000 0.995 79 F HN 0.486 nan 8.300 nan 0.000 0.480 80 G N -0.930 107.914 108.800 0.072 0.000 2.501 80 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 80 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 80 G C 1.206 176.060 174.900 -0.076 0.000 1.114 80 G CA 1.008 46.132 45.100 0.039 0.000 0.757 80 G HN 0.559 nan 8.290 nan 0.000 0.559 81 Q N -0.914 118.821 119.800 -0.107 0.000 2.140 81 Q HA 0.236 4.577 4.340 0.001 0.000 0.227 81 Q C 0.195 176.130 176.000 -0.109 0.000 0.798 81 Q CA -0.115 55.635 55.803 -0.088 0.000 0.987 81 Q CB 1.098 29.810 28.738 -0.044 0.000 1.161 81 Q HN 0.459 nan 8.270 nan 0.000 0.480 82 E N 0.563 120.665 120.200 -0.165 0.000 2.303 82 E HA 0.242 4.593 4.350 0.001 0.000 0.254 82 E C -1.059 175.412 176.600 -0.215 0.000 0.979 82 E CA -0.897 55.419 56.400 -0.140 0.000 0.843 82 E CB 0.968 30.636 29.700 -0.054 0.000 1.245 82 E HN -0.039 nan 8.360 nan 0.000 0.413 83 D N 0.930 121.236 120.400 -0.157 0.000 2.277 83 D HA 0.121 4.761 4.640 0.001 0.000 0.249 83 D C 0.299 176.486 176.300 -0.188 0.000 1.134 83 D CA 0.235 54.145 54.000 -0.150 0.000 0.863 83 D CB 1.247 41.994 40.800 -0.089 0.000 1.143 83 D HN 0.489 nan 8.370 nan 0.000 0.458 84 T N -1.829 112.603 114.554 -0.203 0.000 3.192 84 T HA -0.018 4.332 4.350 0.001 0.000 0.295 84 T C 0.665 175.404 174.700 0.064 0.000 0.947 84 T CA -0.588 61.410 62.100 -0.170 0.000 0.916 84 T CB -0.147 68.429 68.868 -0.487 0.000 1.169 84 T HN 0.249 nan 8.240 nan 0.000 0.540 85 N N 1.293 120.002 118.700 0.016 0.000 2.322 85 N HA 0.077 4.818 4.740 0.001 0.000 0.194 85 N C 0.147 175.680 175.510 0.038 0.000 1.126 85 N CA -0.193 52.888 53.050 0.050 0.000 0.845 85 N CB -0.240 38.260 38.487 0.021 0.000 0.976 85 N HN 0.237 nan 8.380 nan 0.000 0.475 86 N N 0.799 119.520 118.700 0.036 0.000 2.433 86 N HA 0.131 4.872 4.740 0.001 0.000 0.270 86 N C -1.192 174.329 175.510 0.018 0.000 1.354 86 N CA -0.240 52.820 53.050 0.016 0.000 0.889 86 N CB 0.658 39.144 38.487 -0.001 0.000 1.285 86 N HN 0.172 nan 8.380 nan 0.000 0.503 87 D N 1.228 121.653 120.400 0.040 0.000 2.163 87 D HA 0.379 5.019 4.640 0.001 0.000 0.248 87 D C 0.639 176.905 176.300 -0.057 0.000 1.035 87 D CA -0.051 53.955 54.000 0.009 0.000 0.872 87 D CB 1.796 42.635 40.800 0.064 0.000 1.183 87 D HN 0.207 nan 8.370 nan 0.000 0.445 88 R N 0.518 120.989 120.500 -0.049 0.000 2.710 88 R HA 0.626 4.967 4.340 0.001 0.000 0.270 88 R C -1.364 174.913 176.300 -0.038 0.000 1.021 88 R CA -0.827 55.234 56.100 -0.065 0.000 0.889 88 R CB 0.921 31.196 30.300 -0.042 0.000 1.243 88 R HN 0.277 nan 8.270 nan 0.000 0.464 89 I N 1.287 121.833 120.570 -0.040 0.000 2.412 89 I HA 0.317 4.487 4.170 0.001 0.000 0.296 89 I C -0.436 175.693 176.117 0.020 0.000 0.987 89 I CA -0.659 60.640 61.300 -0.001 0.000 1.180 89 I CB 2.456 40.453 38.000 -0.005 0.000 1.340 89 I HN 0.598 nan 8.210 nan 0.000 0.455 90 T N 5.502 120.086 114.554 0.049 0.000 2.792 90 T HA 0.416 4.767 4.350 0.001 0.000 0.280 90 T C -0.395 174.380 174.700 0.126 0.000 0.990 90 T CA -0.471 61.675 62.100 0.077 0.000 0.960 90 T CB 1.578 70.488 68.868 0.071 0.000 0.939 90 T HN 0.138 nan 8.240 nan 0.000 0.439 91 V N 4.219 124.233 119.914 0.166 0.000 2.350 91 V HA 0.367 4.488 4.120 0.001 0.000 0.276 91 V C 0.208 176.559 176.094 0.429 0.000 1.028 91 V CA -0.629 61.822 62.300 0.251 0.000 0.860 91 V CB 0.902 32.822 31.823 0.161 0.000 0.990 91 V HN 0.832 nan 8.190 nan 0.000 0.453 92 E N 4.418 124.881 120.200 0.439 0.000 2.195 92 E HA 0.679 5.029 4.350 0.001 0.000 0.271 92 E C -1.130 175.869 176.600 0.664 0.000 0.923 92 E CA -0.634 55.974 56.400 0.348 0.000 0.790 92 E CB 2.349 32.102 29.700 0.088 0.000 1.155 92 E HN 0.758 nan 8.360 nan 0.000 0.402 93 W N 0.516 121.889 121.300 0.122 0.000 3.146 93 W HA 0.629 5.290 4.660 0.001 0.000 0.319 93 W C -1.450 175.178 176.519 0.182 0.000 1.258 93 W CA -0.744 56.794 57.345 0.321 0.000 1.189 93 W CB 1.176 30.813 29.460 0.295 0.000 1.412 93 W HN 0.363 nan 8.180 nan 0.000 0.567 94 T N 1.736 116.598 114.554 0.512 0.000 2.868 94 T HA 0.347 4.698 4.350 0.001 0.000 0.306 94 T C -1.120 173.712 174.700 0.221 0.000 1.224 94 T CA -0.729 61.516 62.100 0.241 0.000 1.012 94 T CB 0.917 69.933 68.868 0.246 0.000 1.221 94 T HN 0.539 nan 8.240 nan 0.000 0.499 95 N N 2.159 120.911 118.700 0.088 0.000 2.458 95 N HA 0.143 4.883 4.740 0.001 0.000 0.258 95 N C -0.112 175.289 175.510 -0.182 0.000 1.219 95 N CA 0.375 53.425 53.050 -0.001 0.000 0.902 95 N CB 0.865 39.341 38.487 -0.019 0.000 1.076 95 N HN 0.530 nan 8.380 nan 0.000 0.455 96 T N 3.890 118.253 114.554 -0.319 0.000 2.851 96 T HA 0.203 4.553 4.350 0.001 0.000 0.298 96 T C -2.079 172.315 174.700 -0.510 0.000 0.977 96 T CA -1.039 60.621 62.100 -0.733 0.000 1.126 96 T CB 0.347 68.863 68.868 -0.587 0.000 0.916 96 T HN 0.337 nan 8.240 nan 0.000 0.529 97 P HA 0.086 nan 4.420 nan 0.000 0.269 97 P C -0.059 177.146 177.300 -0.158 0.000 1.209 97 P CA -0.430 62.514 63.100 -0.261 0.000 0.776 97 P CB 0.458 32.057 31.700 -0.169 0.000 0.876 98 D N 1.587 121.935 120.400 -0.087 0.000 2.752 98 D HA -0.030 4.611 4.640 0.001 0.000 0.225 98 D C 1.144 177.432 176.300 -0.020 0.000 1.104 98 D CA 1.987 55.959 54.000 -0.046 0.000 0.832 98 D CB -0.020 40.764 40.800 -0.026 0.000 1.161 98 D HN 0.721 nan 8.370 nan 0.000 0.505 99 G N 2.345 111.138 108.800 -0.012 0.000 2.372 99 G HA2 -0.004 3.956 3.960 0.001 0.000 0.290 99 G HA3 -0.004 3.956 3.960 0.001 0.000 0.290 99 G C 0.022 174.943 174.900 0.036 0.000 0.965 99 G CA 0.452 45.559 45.100 0.011 0.000 1.263 99 G HN 0.692 nan 8.290 nan 0.000 0.498 100 A N 0.180 123.026 122.820 0.044 0.000 2.380 100 A HA 1.062 5.382 4.320 0.001 0.000 0.315 100 A C 0.524 178.192 177.584 0.140 0.000 1.101 100 A CA 0.306 52.423 52.037 0.133 0.000 0.771 100 A CB 1.471 20.605 19.000 0.224 0.000 1.287 100 A HN 2.192 nan 8.150 nan 0.000 0.436 101 A N 0.664 123.593 122.820 0.180 0.000 2.346 101 A HA 0.454 4.775 4.320 0.001 0.000 0.252 101 A C 0.659 178.362 177.584 0.199 0.000 1.089 101 A CA -0.100 52.023 52.037 0.143 0.000 0.797 101 A CB 0.107 19.167 19.000 0.101 0.000 1.047 101 A HN 0.817 nan 8.150 nan 0.000 0.494 102 K N 0.628 121.115 120.400 0.145 0.000 3.006 102 K HA 0.112 4.433 4.320 0.001 0.000 0.265 102 K C -0.166 176.533 176.600 0.164 0.000 1.279 102 K CA 0.223 56.609 56.287 0.165 0.000 1.229 102 K CB -0.395 32.172 32.500 0.111 0.000 1.555 102 K HN 0.660 nan 8.250 nan 0.000 0.300 103 Q N 2.038 121.950 119.800 0.187 0.000 2.275 103 Q HA 0.130 4.470 4.340 0.001 0.000 0.258 103 Q C -1.503 174.457 176.000 -0.066 0.000 0.960 103 Q CA -0.740 55.110 55.803 0.079 0.000 0.801 103 Q CB 0.916 29.662 28.738 0.013 0.000 1.302 103 Q HN 0.337 nan 8.270 nan 0.000 0.433 104 F N 3.908 123.717 119.950 -0.235 0.000 2.602 104 F HA 0.162 4.689 4.527 0.001 0.000 0.385 104 F C -0.388 174.926 175.800 -0.809 0.000 1.063 104 F CA 0.743 58.435 58.000 -0.514 0.000 1.233 104 F CB 0.423 39.225 39.000 -0.329 0.000 1.067 104 F HN 0.442 nan 8.300 nan 0.000 0.564 105 R N 6.591 125.736 120.500 -2.258 0.000 2.480 105 R HA 0.314 4.655 4.340 0.001 0.000 0.306 105 R C 0.925 176.298 176.300 -1.546 0.000 0.958 105 R CA -0.922 54.254 56.100 -1.540 0.000 0.861 105 R CB 1.643 31.137 30.300 -1.344 0.000 1.171 105 R HN 0.720 nan 8.270 nan 0.000 0.445 106 R N 1.166 121.200 120.500 -0.776 0.000 2.200 106 R HA -0.205 4.135 4.340 0.001 0.000 0.234 106 R C 1.349 177.444 176.300 -0.343 0.000 1.127 106 R CA 1.320 57.162 56.100 -0.430 0.000 0.989 106 R CB 0.091 30.322 30.300 -0.116 0.000 0.869 106 R HN 0.559 nan 8.270 nan 0.000 0.459 107 E N 0.263 120.238 120.200 -0.375 0.000 2.153 107 E HA -0.185 4.165 4.350 0.001 0.000 0.194 107 E C 1.315 177.909 176.600 -0.010 0.000 0.988 107 E CA 1.077 57.371 56.400 -0.177 0.000 0.811 107 E CB -0.126 29.459 29.700 -0.192 0.000 0.746 107 E HN 0.293 nan 8.360 nan 0.000 0.466 108 W N -0.486 120.668 121.300 -0.243 0.000 2.341 108 W HA -0.145 4.515 4.660 0.001 0.000 0.283 108 W C 1.326 177.950 176.519 0.175 0.000 1.215 108 W CA 0.653 57.933 57.345 -0.108 0.000 1.211 108 W CB -0.821 28.487 29.460 -0.253 0.000 1.131 108 W HN 0.150 nan 8.180 nan 0.000 0.552 109 F N -0.300 119.736 119.950 0.143 0.000 2.765 109 F HA 0.062 4.589 4.527 0.001 0.000 0.302 109 F C 1.880 177.719 175.800 0.065 0.000 1.111 109 F CA 0.344 58.411 58.000 0.113 0.000 1.359 109 F CB -0.893 38.192 39.000 0.142 0.000 1.097 109 F HN 0.052 nan 8.300 nan 0.000 0.577 110 Q N -0.790 119.144 119.800 0.224 0.000 2.423 110 Q HA 0.229 4.570 4.340 0.001 0.000 0.231 110 Q C 1.557 177.611 176.000 0.091 0.000 0.894 110 Q CA 0.259 56.138 55.803 0.127 0.000 0.938 110 Q CB 0.311 29.098 28.738 0.082 0.000 1.079 110 Q HN 0.247 nan 8.270 nan 0.000 0.552 111 G N 0.880 109.739 108.800 0.097 0.000 2.616 111 G HA2 0.081 4.042 3.960 0.001 0.000 0.268 111 G HA3 0.081 4.042 3.960 0.001 0.000 0.268 111 G C -0.691 174.247 174.900 0.064 0.000 1.213 111 G CA -0.567 44.577 45.100 0.072 0.000 0.926 111 G HN -0.010 nan 8.290 nan 0.000 0.523 112 D N -0.094 120.331 120.400 0.042 0.000 2.586 112 D HA 0.425 5.066 4.640 0.001 0.000 0.234 112 D C 0.833 177.149 176.300 0.028 0.000 1.132 112 D CA 2.043 56.059 54.000 0.027 0.000 0.860 112 D CB 0.732 41.543 40.800 0.018 0.000 1.159 112 D HN 0.816 nan 8.370 nan 0.000 0.490 113 G N 0.725 109.533 108.800 0.014 0.000 2.343 113 G HA2 0.268 4.229 3.960 0.001 0.000 0.289 113 G HA3 0.268 4.229 3.960 0.001 0.000 0.289 113 G C -1.364 173.522 174.900 -0.023 0.000 1.295 113 G CA -1.016 44.087 45.100 0.003 0.000 0.869 113 G HN 0.357 nan 8.290 nan 0.000 0.522 114 M N 0.522 120.095 119.600 -0.045 0.000 2.243 114 M HA 0.611 5.092 4.480 0.001 0.000 0.324 114 M C -0.591 175.615 176.300 -0.157 0.000 1.031 114 M CA -0.768 54.474 55.300 -0.096 0.000 0.949 114 M CB 2.222 34.763 32.600 -0.098 0.000 1.615 114 M HN 0.327 nan 8.290 nan 0.000 0.430 115 V N 3.966 123.738 119.914 -0.236 0.000 2.459 115 V HA 0.555 4.675 4.120 0.001 0.000 0.295 115 V C -0.286 175.526 176.094 -0.470 0.000 1.029 115 V CA -0.719 61.342 62.300 -0.398 0.000 0.874 115 V CB 1.910 33.428 31.823 -0.508 0.000 0.985 115 V HN 0.772 nan 8.190 nan 0.000 0.438 116 R N 3.844 123.909 120.500 -0.725 0.000 2.668 116 R HA 0.812 5.152 4.340 0.001 0.000 0.279 116 R C -0.605 175.134 176.300 -0.935 0.000 0.976 116 R CA -0.797 54.748 56.100 -0.924 0.000 0.978 116 R CB 1.771 31.310 30.300 -1.268 0.000 1.133 116 R HN 0.921 nan 8.270 nan 0.000 0.484 117 R N 1.250 121.412 120.500 -0.563 0.000 2.698 117 R HA 0.431 4.772 4.340 0.001 0.000 0.275 117 R C -1.634 174.717 176.300 0.084 0.000 1.001 117 R CA -1.112 54.890 56.100 -0.163 0.000 0.896 117 R CB 1.778 32.023 30.300 -0.093 0.000 1.218 117 R HN 0.385 nan 8.270 nan 0.000 0.462 118 K N 2.162 122.752 120.400 0.316 0.000 2.463 118 K HA 0.338 4.659 4.320 0.001 0.000 0.255 118 K C -1.128 175.552 176.600 0.134 0.000 0.942 118 K CA -0.717 55.716 56.287 0.244 0.000 0.814 118 K CB 1.386 34.069 32.500 0.305 0.000 1.122 118 K HN 0.681 nan 8.250 nan 0.000 0.425 119 N N 4.162 122.905 118.700 0.071 0.000 2.509 119 N HA 0.307 5.048 4.740 0.001 0.000 0.287 119 N C -0.824 174.692 175.510 0.010 0.000 1.121 119 N CA -0.227 52.843 53.050 0.033 0.000 0.977 119 N CB 1.240 39.735 38.487 0.013 0.000 1.167 119 N HN 0.500 nan 8.380 nan 0.000 0.476 120 L N 3.368 124.582 121.223 -0.014 0.000 2.462 120 L HA 0.328 4.668 4.340 0.001 0.000 0.255 120 L C -2.370 174.445 176.870 -0.092 0.000 1.076 120 L CA -1.739 53.071 54.840 -0.050 0.000 0.920 120 L CB 1.770 43.799 42.059 -0.050 0.000 1.214 120 L HN 0.178 nan 8.230 nan 0.000 0.472 121 P HA 0.048 nan 4.420 nan 0.000 0.267 121 P C -0.471 176.688 177.300 -0.235 0.000 1.200 121 P CA 0.030 63.053 63.100 -0.128 0.000 0.772 121 P CB 0.717 32.360 31.700 -0.094 0.000 0.855 122 I N 2.065 122.447 120.570 -0.314 0.000 2.353 122 I HA 0.302 4.473 4.170 0.001 0.000 0.293 122 I C 0.793 176.571 176.117 -0.565 0.000 0.992 122 I CA -0.224 60.708 61.300 -0.613 0.000 1.268 122 I CB 0.637 38.161 38.000 -0.793 0.000 1.387 122 I HN 0.440 nan 8.210 nan 0.000 0.478 123 E N 5.804 125.635 120.200 -0.614 0.000 2.210 123 E HA 0.388 4.739 4.350 0.001 0.000 0.266 123 E C -1.777 174.590 176.600 -0.390 0.000 0.883 123 E CA -0.571 55.624 56.400 -0.341 0.000 0.761 123 E CB 1.487 31.080 29.700 -0.178 0.000 1.156 123 E HN 0.361 nan 8.360 nan 0.000 0.412 124 Y N 2.885 123.226 120.300 0.070 0.000 2.328 124 Y HA 0.250 4.800 4.550 0.001 0.000 0.337 124 Y C 0.169 176.189 175.900 0.202 0.000 1.008 124 Y CA -0.793 57.435 58.100 0.214 0.000 1.129 124 Y CB 1.178 39.869 38.460 0.385 0.000 1.185 124 Y HN 0.464 nan 8.280 nan 0.000 0.476 125 N N 5.910 124.805 118.700 0.326 0.000 2.707 125 N HA 0.341 5.082 4.740 0.001 0.000 0.235 125 N C -2.955 172.620 175.510 0.109 0.000 1.028 125 N CA -2.176 50.984 53.050 0.183 0.000 0.906 125 N CB 0.958 39.520 38.487 0.125 0.000 1.131 125 N HN 0.210 nan 8.380 nan 0.000 0.509 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.973 63.100 -0.211 0.000 0.800 126 P CB 0.000 31.443 31.700 -0.428 0.000 0.726