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 1yl4_1_H DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.322 176.300 0.036 0.000 2.045 5 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 5 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 6 F N 1.086 121.044 119.950 0.013 0.000 2.404 6 F HA 0.298 4.825 4.527 0.000 0.000 0.358 6 F C 0.993 176.803 175.800 0.016 0.000 1.120 6 F CA -0.542 57.469 58.000 0.017 0.000 1.144 6 F CB 1.459 40.473 39.000 0.023 0.000 1.133 6 F HN 0.143 nan 8.300 nan 0.000 0.495 7 E N 2.813 123.150 120.200 0.229 0.000 2.277 7 E HA 0.081 4.431 4.350 0.000 0.000 0.274 7 E C -0.923 175.699 176.600 0.038 0.000 1.022 7 E CA -0.731 55.731 56.400 0.103 0.000 0.853 7 E CB 1.223 30.968 29.700 0.075 0.000 1.086 7 E HN 0.464 nan 8.360 nan 0.000 0.397 8 E N 3.287 123.502 120.200 0.025 0.000 2.014 8 E HA 0.116 4.466 4.350 0.000 0.000 0.275 8 E C -1.294 175.300 176.600 -0.009 0.000 0.997 8 E CA -0.267 56.133 56.400 0.000 0.000 0.804 8 E CB 0.362 30.069 29.700 0.012 0.000 1.090 8 E HN 0.184 nan 8.360 nan 0.000 0.401 9 K N 4.868 125.254 120.400 -0.023 0.000 2.367 9 K HA 0.260 4.580 4.320 0.000 0.000 0.263 9 K C -0.365 176.221 176.600 -0.023 0.000 1.000 9 K CA -0.597 55.677 56.287 -0.021 0.000 0.891 9 K CB 1.397 33.882 32.500 -0.025 0.000 1.117 9 K HN 0.527 nan 8.250 nan 0.000 0.443 10 M N 6.499 126.088 119.600 -0.018 0.000 2.094 10 M HA 0.113 4.593 4.480 0.000 0.000 0.348 10 M C -0.379 175.907 176.300 -0.023 0.000 1.267 10 M CA -0.226 55.063 55.300 -0.018 0.000 1.125 10 M CB 0.294 32.885 32.600 -0.015 0.000 1.527 10 M HN 0.629 nan 8.290 nan 0.000 0.447 11 I N 4.459 125.011 120.570 -0.029 0.000 5.414 11 I HA 0.107 4.277 4.170 0.000 0.000 0.219 11 I C 0.687 176.782 176.117 -0.037 0.000 0.931 11 I CA 0.247 61.523 61.300 -0.039 0.000 1.560 11 I CB -0.215 37.750 38.000 -0.058 0.000 1.386 11 I HN 0.593 nan 8.210 nan 0.000 0.442 12 L N 1.054 122.250 121.223 -0.045 0.000 2.399 12 L HA 0.475 4.815 4.340 0.000 0.000 0.265 12 L C -0.818 176.041 176.870 -0.018 0.000 1.089 12 L CA -0.474 54.344 54.840 -0.036 0.000 0.802 12 L CB 0.583 42.610 42.059 -0.054 0.000 1.180 12 L HN 0.231 nan 8.230 nan 0.000 0.454 13 I N 2.274 122.840 120.570 -0.007 0.000 2.714 13 I HA 0.403 4.573 4.170 0.000 0.000 0.276 13 I C -0.053 176.083 176.117 0.031 0.000 1.196 13 I CA -0.398 60.912 61.300 0.017 0.000 1.068 13 I CB 0.550 38.560 38.000 0.017 0.000 1.291 13 I HN 0.690 nan 8.210 nan 0.000 0.530 14 R N 2.720 123.236 120.500 0.027 0.000 2.202 14 R HA 0.580 4.920 4.340 0.000 0.000 0.334 14 R C -0.170 176.127 176.300 -0.004 0.000 1.036 14 R CA -0.707 55.393 56.100 0.000 0.000 0.878 14 R CB 1.294 31.582 30.300 -0.020 0.000 1.067 14 R HN 0.223 nan 8.270 nan 0.000 0.457 15 R N 3.079 123.529 120.500 -0.084 0.000 2.242 15 R HA 0.086 4.426 4.340 0.000 0.000 0.334 15 R C -0.702 175.398 176.300 -0.334 0.000 1.071 15 R CA 0.089 56.012 56.100 -0.296 0.000 0.922 15 R CB 0.864 30.896 30.300 -0.447 0.000 1.023 15 R HN 0.921 nan 8.270 nan 0.000 0.458 16 T N 0.707 115.077 114.554 -0.307 0.000 2.859 16 T HA 0.725 5.075 4.350 0.000 0.000 0.281 16 T C -0.065 174.567 174.700 -0.113 0.000 1.005 16 T CA -0.807 61.202 62.100 -0.152 0.000 1.025 16 T CB 1.816 70.666 68.868 -0.029 0.000 0.977 16 T HN 0.487 nan 8.240 nan 0.000 0.458 17 A N 3.072 125.939 122.820 0.079 0.000 2.304 17 A HA 0.744 5.064 4.320 0.000 0.000 0.301 17 A C 0.228 177.931 177.584 0.198 0.000 1.132 17 A CA -0.976 51.252 52.037 0.318 0.000 0.819 17 A CB 0.733 19.899 19.000 0.277 0.000 1.094 17 A HN 0.934 nan 8.150 nan 0.000 0.492 18 R N 2.157 122.776 120.500 0.200 0.000 2.480 18 R HA 0.440 4.780 4.340 0.000 0.000 0.306 18 R C -1.397 174.926 176.300 0.037 0.000 0.958 18 R CA -0.766 55.394 56.100 0.100 0.000 0.861 18 R CB 1.167 31.529 30.300 0.103 0.000 1.171 18 R HN 0.698 nan 8.270 nan 0.000 0.445 19 M N 3.383 122.996 119.600 0.022 0.000 2.080 19 M HA 0.310 4.790 4.480 0.000 0.000 0.350 19 M C -0.642 175.651 176.300 -0.013 0.000 1.173 19 M CA -0.212 55.086 55.300 -0.003 0.000 1.052 19 M CB 1.246 33.848 32.600 0.004 0.000 1.577 19 M HN 0.475 nan 8.290 nan 0.000 0.455 20 Q N 1.621 121.403 119.800 -0.031 0.000 2.423 20 Q HA 0.726 5.066 4.340 0.000 0.000 0.278 20 Q C -0.899 175.084 176.000 -0.028 0.000 1.097 20 Q CA -0.543 55.244 55.803 -0.027 0.000 0.809 20 Q CB 2.338 31.057 28.738 -0.032 0.000 1.391 20 Q HN 0.819 nan 8.270 nan 0.000 0.428 21 A N 0.242 123.050 122.820 -0.020 0.000 2.536 21 A HA 0.397 4.717 4.320 0.000 0.000 0.234 21 A C 1.208 178.776 177.584 -0.026 0.000 1.076 21 A CA 1.219 53.245 52.037 -0.019 0.000 0.769 21 A CB -0.575 18.416 19.000 -0.014 0.000 1.020 21 A HN 1.218 nan 8.150 nan 0.000 0.508 22 G N -0.395 108.390 108.800 -0.024 0.000 2.270 22 G HA2 0.167 4.127 3.960 0.000 0.000 0.268 22 G HA3 0.167 4.127 3.960 0.000 0.000 0.268 22 G C 1.426 176.302 174.900 -0.039 0.000 0.982 22 G CA 1.379 46.462 45.100 -0.028 0.000 0.628 22 G HN 2.905 nan 8.290 nan 0.000 0.544 23 G N -1.906 106.866 108.800 -0.047 0.000 2.315 23 G HA2 0.547 4.507 3.960 0.000 0.000 0.294 23 G HA3 0.547 4.507 3.960 0.000 0.000 0.294 23 G C -0.969 173.877 174.900 -0.090 0.000 1.300 23 G CA -0.323 44.736 45.100 -0.068 0.000 0.843 23 G HN 0.578 nan 8.290 nan 0.000 0.527 24 R N -0.033 120.386 120.500 -0.134 0.000 2.428 24 R HA 0.784 5.124 4.340 0.000 0.000 0.294 24 R C -0.174 175.942 176.300 -0.306 0.000 1.000 24 R CA -0.567 55.417 56.100 -0.194 0.000 0.960 24 R CB 1.567 31.739 30.300 -0.213 0.000 1.076 24 R HN 0.556 nan 8.270 nan 0.000 0.475 25 R N 2.217 122.521 120.500 -0.327 0.000 2.643 25 R HA 0.445 4.785 4.340 0.000 0.000 0.269 25 R C -1.035 175.110 176.300 -0.258 0.000 1.037 25 R CA -0.663 55.215 56.100 -0.371 0.000 0.894 25 R CB 1.436 31.642 30.300 -0.157 0.000 1.238 25 R HN 0.494 nan 8.270 nan 0.000 0.459 26 F N -0.964 118.950 119.950 -0.060 0.000 4.183 26 F HA 0.662 5.189 4.527 0.000 0.000 0.334 26 F C -1.145 174.614 175.800 -0.067 0.000 1.111 26 F CA -1.514 56.446 58.000 -0.067 0.000 0.867 26 F CB 0.320 39.259 39.000 -0.102 0.000 1.812 26 F HN 0.575 nan 8.300 nan 0.000 0.515 27 R N -0.389 120.211 120.500 0.166 0.000 2.921 27 R HA 0.694 5.034 4.340 0.000 0.000 0.268 27 R C -2.160 174.089 176.300 -0.085 0.000 1.008 27 R CA -0.811 55.335 56.100 0.076 0.000 0.876 27 R CB 1.222 31.656 30.300 0.223 0.000 1.395 27 R HN 0.462 nan 8.270 nan 0.000 0.443 28 F N -0.981 118.921 119.950 -0.080 0.000 2.601 28 F HA 0.782 5.309 4.527 0.000 0.000 0.309 28 F C 0.036 175.815 175.800 -0.034 0.000 1.089 28 F CA -2.197 55.741 58.000 -0.102 0.000 0.940 28 F CB 1.367 40.294 39.000 -0.122 0.000 1.273 28 F HN 0.663 nan 8.300 nan 0.000 0.450 29 G N 0.342 109.248 108.800 0.178 0.000 2.335 29 G HA2 0.665 4.625 3.960 0.000 0.000 0.316 29 G HA3 0.665 4.625 3.960 0.000 0.000 0.316 29 G C -1.332 173.620 174.900 0.087 0.000 1.129 29 G CA -0.703 44.475 45.100 0.130 0.000 0.899 29 G HN 0.962 nan 8.290 nan 0.000 0.448 30 A N 2.739 125.601 122.820 0.070 0.000 2.331 30 A HA 0.757 5.077 4.320 0.000 0.000 0.320 30 A C -0.738 176.890 177.584 0.074 0.000 1.138 30 A CA -0.668 51.391 52.037 0.036 0.000 0.790 30 A CB 1.423 20.417 19.000 -0.010 0.000 1.206 30 A HN 0.974 nan 8.150 nan 0.000 0.470 31 L N 3.664 124.909 121.223 0.037 0.000 2.356 31 L HA 0.839 5.179 4.340 0.000 0.000 0.277 31 L C -1.696 175.174 176.870 0.001 0.000 0.996 31 L CA -0.587 54.273 54.840 0.032 0.000 0.822 31 L CB 1.629 43.656 42.059 -0.054 0.000 1.256 31 L HN 0.498 nan 8.230 nan 0.000 0.413 32 V N 4.604 124.528 119.914 0.017 0.000 3.007 32 V HA 0.510 4.630 4.120 0.000 0.000 0.311 32 V C -0.615 175.473 176.094 -0.011 0.000 1.120 32 V CA -0.574 61.724 62.300 -0.004 0.000 0.980 32 V CB 2.742 34.564 31.823 -0.001 0.000 1.033 32 V HN 0.519 nan 8.190 nan 0.000 0.429 33 V N 3.497 123.390 119.914 -0.035 0.000 2.483 33 V HA 0.664 4.784 4.120 0.000 0.000 0.295 33 V C -0.497 175.538 176.094 -0.098 0.000 1.035 33 V CA -0.552 61.716 62.300 -0.054 0.000 0.896 33 V CB 1.684 33.480 31.823 -0.045 0.000 0.986 33 V HN 0.567 nan 8.190 nan 0.000 0.447 34 V N 3.041 122.847 119.914 -0.179 0.000 2.638 34 V HA 0.990 5.111 4.120 0.000 0.000 0.306 34 V C 0.376 176.219 176.094 -0.419 0.000 1.052 34 V CA -0.055 62.040 62.300 -0.343 0.000 0.885 34 V CB 1.589 33.094 31.823 -0.530 0.000 0.999 34 V HN 1.118 nan 8.190 nan 0.000 0.424 35 G N 2.004 110.650 108.800 -0.257 0.000 2.649 35 G HA2 0.504 4.464 3.960 0.000 0.000 0.290 35 G HA3 0.504 4.464 3.960 0.000 0.000 0.290 35 G C -0.293 174.787 174.900 0.300 0.000 1.426 35 G CA 0.193 45.284 45.100 -0.015 0.000 0.794 35 G HN 0.612 nan 8.290 nan 0.000 0.483 36 D N -1.130 119.465 120.400 0.325 0.000 2.360 36 D HA 0.023 4.663 4.640 0.000 0.000 0.210 36 D C 0.980 177.352 176.300 0.120 0.000 1.047 36 D CA -0.158 53.984 54.000 0.236 0.000 0.854 36 D CB 0.192 41.095 40.800 0.171 0.000 0.936 36 D HN 0.509 nan 8.370 nan 0.000 0.514 37 R N -0.408 120.151 120.500 0.097 0.000 3.872 37 R HA -0.143 4.197 4.340 0.000 0.000 0.341 37 R C -0.560 175.769 176.300 0.049 0.000 1.172 37 R CA 0.681 56.817 56.100 0.060 0.000 0.901 37 R CB -2.149 28.181 30.300 0.049 0.000 1.422 37 R HN 0.453 nan 8.270 nan 0.000 0.523 38 Q N -1.018 118.816 119.800 0.057 0.000 3.853 38 Q HA 0.248 4.588 4.340 0.000 0.000 0.220 38 Q C 0.521 176.551 176.000 0.049 0.000 0.826 38 Q CA 0.346 56.176 55.803 0.045 0.000 0.821 38 Q CB 1.520 30.280 28.738 0.036 0.000 1.546 38 Q HN 0.418 nan 8.270 nan 0.000 0.410 39 G N 1.365 110.194 108.800 0.048 0.000 2.234 39 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 39 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 39 G C 0.305 175.244 174.900 0.065 0.000 0.987 39 G CA -0.012 45.117 45.100 0.049 0.000 0.625 39 G HN 0.350 nan 8.290 nan 0.000 0.532 40 R N 0.451 121.006 120.500 0.092 0.000 2.233 40 R HA 0.534 4.874 4.340 0.000 0.000 0.334 40 R C -0.539 175.846 176.300 0.141 0.000 1.037 40 R CA 0.183 56.368 56.100 0.142 0.000 0.920 40 R CB 1.016 31.442 30.300 0.211 0.000 1.137 40 R HN 0.489 nan 8.270 nan 0.000 0.492 41 V N -0.046 119.914 119.914 0.078 0.000 2.969 41 V HA 0.806 4.926 4.120 0.000 0.000 0.304 41 V C -0.125 175.955 176.094 -0.024 0.000 1.192 41 V CA -1.078 61.225 62.300 0.004 0.000 0.962 41 V CB 1.939 33.762 31.823 -0.000 0.000 1.045 41 V HN 0.735 nan 8.190 nan 0.000 0.428 42 G N 1.703 110.447 108.800 -0.093 0.000 2.680 42 G HA2 0.805 4.765 3.960 0.000 0.000 0.290 42 G HA3 0.805 4.765 3.960 0.000 0.000 0.290 42 G C -1.965 172.912 174.900 -0.040 0.000 1.355 42 G CA -0.911 44.157 45.100 -0.052 0.000 0.903 42 G HN 0.915 nan 8.290 nan 0.000 0.474 43 L N 0.030 121.271 121.223 0.030 0.000 2.422 43 L HA 0.869 5.209 4.340 0.000 0.000 0.264 43 L C -0.059 176.905 176.870 0.157 0.000 0.984 43 L CA -0.641 54.251 54.840 0.086 0.000 0.819 43 L CB 2.225 44.378 42.059 0.157 0.000 1.330 43 L HN 0.929 nan 8.230 nan 0.000 0.410 44 G N 2.296 111.188 108.800 0.153 0.000 2.704 44 G HA2 0.620 4.580 3.960 0.000 0.000 0.293 44 G HA3 0.620 4.580 3.960 0.000 0.000 0.293 44 G C -2.019 172.982 174.900 0.169 0.000 1.421 44 G CA -0.542 44.665 45.100 0.178 0.000 0.870 44 G HN 0.607 nan 8.290 nan 0.000 0.492 45 F N -0.267 119.572 119.950 -0.184 0.000 2.574 45 F HA 0.821 5.348 4.527 0.000 0.000 0.313 45 F C 0.023 175.651 175.800 -0.287 0.000 1.130 45 F CA -1.077 56.814 58.000 -0.181 0.000 0.936 45 F CB 1.974 40.873 39.000 -0.168 0.000 1.219 45 F HN 0.751 nan 8.300 nan 0.000 0.445 46 G N 2.529 111.141 108.800 -0.314 0.000 2.432 46 G HA2 0.615 4.575 3.960 0.000 0.000 0.331 46 G HA3 0.615 4.575 3.960 0.000 0.000 0.331 46 G C -1.764 173.044 174.900 -0.153 0.000 1.170 46 G CA -1.287 43.611 45.100 -0.336 0.000 0.943 46 G HN 0.545 nan 8.290 nan 0.000 0.483 47 K N 0.586 120.912 120.400 -0.124 0.000 2.389 47 K HA 0.688 5.008 4.320 0.000 0.000 0.261 47 K C -0.120 176.508 176.600 0.047 0.000 1.014 47 K CA -0.219 56.074 56.287 0.009 0.000 0.920 47 K CB 1.712 34.224 32.500 0.020 0.000 1.149 47 K HN 0.645 nan 8.250 nan 0.000 0.444 48 A N 3.218 126.081 122.820 0.071 0.000 2.423 48 A HA 0.665 4.985 4.320 0.000 0.000 0.304 48 A C -2.000 175.699 177.584 0.193 0.000 1.104 48 A CA -1.606 50.473 52.037 0.070 0.000 0.757 48 A CB 1.093 20.079 19.000 -0.023 0.000 1.313 48 A HN 0.494 nan 8.150 nan 0.000 0.423 49 P HA 0.035 nan 4.420 nan 0.000 0.229 49 P C 0.007 177.604 177.300 0.494 0.000 1.160 49 P CA 1.130 64.419 63.100 0.315 0.000 0.777 49 P CB 0.562 32.373 31.700 0.185 0.000 0.814 50 E N -1.643 118.643 120.200 0.143 0.000 2.446 50 E HA 0.179 4.529 4.350 0.000 0.000 0.276 50 E C 1.080 177.311 176.600 -0.616 0.000 0.969 50 E CA -0.899 55.435 56.400 -0.109 0.000 0.800 50 E CB 2.359 32.078 29.700 0.032 0.000 1.341 50 E HN -0.369 nan 8.360 nan 0.000 0.460 51 V N 1.695 121.269 119.914 -0.568 0.000 2.223 51 V HA -0.238 3.882 4.120 0.000 0.000 0.246 51 V C -1.110 174.823 176.094 -0.268 0.000 1.045 51 V CA 2.508 64.532 62.300 -0.459 0.000 1.004 51 V CB -1.537 30.169 31.823 -0.195 0.000 0.641 51 V HN 0.596 nan 8.190 nan 0.000 0.457 52 P HA -0.186 nan 4.420 nan 0.000 0.216 52 P C 1.903 179.142 177.300 -0.101 0.000 1.167 52 P CA 1.631 64.674 63.100 -0.094 0.000 0.914 52 P CB -0.187 31.478 31.700 -0.057 0.000 0.793 53 L N -0.824 120.337 121.223 -0.105 0.000 2.054 53 L HA -0.342 3.998 4.340 0.000 0.000 0.240 53 L C 2.376 179.204 176.870 -0.070 0.000 1.107 53 L CA 3.037 57.832 54.840 -0.076 0.000 0.833 53 L CB -2.188 39.827 42.059 -0.074 0.000 0.929 53 L HN 0.042 nan 8.230 nan 0.000 0.447 54 A N -0.624 122.114 122.820 -0.136 0.000 1.908 54 A HA -0.138 4.182 4.320 0.000 0.000 0.218 54 A C 2.347 179.901 177.584 -0.049 0.000 1.181 54 A CA 2.194 54.178 52.037 -0.089 0.000 0.627 54 A CB -0.854 18.056 19.000 -0.150 0.000 0.818 54 A HN 0.329 nan 8.150 nan 0.000 0.445 55 V N -0.412 119.453 119.914 -0.082 0.000 2.215 55 V HA -0.403 3.717 4.120 0.000 0.000 0.249 55 V C 2.612 178.710 176.094 0.007 0.000 1.054 55 V CA 2.541 64.817 62.300 -0.040 0.000 1.012 55 V CB -1.351 30.441 31.823 -0.053 0.000 0.639 55 V HN 0.598 nan 8.190 nan 0.000 0.448 56 Q N 0.178 119.981 119.800 0.005 0.000 1.985 56 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 56 Q C 2.296 178.351 176.000 0.092 0.000 0.996 56 Q CA 2.478 58.301 55.803 0.033 0.000 0.851 56 Q CB -0.550 28.193 28.738 0.009 0.000 0.921 56 Q HN 0.666 nan 8.270 nan 0.000 0.418 57 K N -0.019 120.442 120.400 0.101 0.000 2.044 57 K HA -0.354 3.966 4.320 0.000 0.000 0.224 57 K C 1.918 178.733 176.600 0.357 0.000 1.056 57 K CA 2.015 58.421 56.287 0.199 0.000 0.962 57 K CB -0.515 32.102 32.500 0.194 0.000 0.730 57 K HN 0.240 nan 8.250 nan 0.000 0.453 58 A N 0.511 123.488 122.820 0.261 0.000 1.859 58 A HA -0.135 4.185 4.320 0.000 0.000 0.217 58 A C 2.468 180.207 177.584 0.257 0.000 1.198 58 A CA 2.513 54.696 52.037 0.244 0.000 0.629 58 A CB -1.824 17.225 19.000 0.082 0.000 0.830 58 A HN 0.690 nan 8.150 nan 0.000 0.446 59 G N -1.077 107.813 108.800 0.151 0.000 2.759 59 G HA2 -0.438 3.522 3.960 0.000 0.000 0.224 59 G HA3 -0.438 3.522 3.960 0.000 0.000 0.224 59 G C 1.554 176.561 174.900 0.179 0.000 1.173 59 G CA 1.891 47.062 45.100 0.119 0.000 0.770 59 G HN 0.621 nan 8.290 nan 0.000 0.626 60 Y N 1.273 121.587 120.300 0.023 0.000 2.097 60 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 60 Y C 2.766 178.644 175.900 -0.038 0.000 1.152 60 Y CA 1.520 59.590 58.100 -0.051 0.000 1.136 60 Y CB -1.062 37.298 38.460 -0.167 0.000 0.975 60 Y HN 0.415 nan 8.280 nan 0.000 0.498 61 Y N -0.176 120.048 120.300 -0.127 0.000 2.207 61 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 61 Y C 2.776 178.623 175.900 -0.090 0.000 1.156 61 Y CA 1.249 59.218 58.100 -0.218 0.000 1.182 61 Y CB -1.082 37.284 38.460 -0.156 0.000 0.979 61 Y HN 0.181 nan 8.280 nan 0.000 0.521 62 A N 0.564 123.483 122.820 0.164 0.000 1.892 62 A HA -0.289 4.031 4.320 0.000 0.000 0.218 62 A C 2.165 179.749 177.584 -0.001 0.000 1.188 62 A CA 2.162 54.232 52.037 0.055 0.000 0.631 62 A CB -0.584 18.422 19.000 0.010 0.000 0.822 62 A HN 0.267 nan 8.150 nan 0.000 0.447 63 R N 0.213 120.745 120.500 0.054 0.000 2.083 63 R HA -0.052 4.288 4.340 0.000 0.000 0.237 63 R C 1.360 177.730 176.300 0.118 0.000 1.137 63 R CA 1.214 57.394 56.100 0.133 0.000 0.951 63 R CB -0.514 29.950 30.300 0.274 0.000 0.851 63 R HN 0.675 nan 8.270 nan 0.000 0.434 64 R N 0.423 120.952 120.500 0.049 0.000 2.747 64 R HA 0.050 4.390 4.340 0.000 0.000 0.278 64 R C 0.309 176.629 176.300 0.034 0.000 1.153 64 R CA -0.003 56.102 56.100 0.009 0.000 1.206 64 R CB -0.397 29.840 30.300 -0.105 0.000 1.161 64 R HN 0.217 nan 8.270 nan 0.000 0.589 65 N N -0.637 118.080 118.700 0.028 0.000 2.714 65 N HA -0.159 4.581 4.740 0.000 0.000 0.252 65 N C -1.060 174.464 175.510 0.025 0.000 1.014 65 N CA 0.619 53.684 53.050 0.025 0.000 0.735 65 N CB -0.236 38.271 38.487 0.032 0.000 0.924 65 N HN 0.398 nan 8.380 nan 0.000 0.540 66 M N 0.196 119.820 119.600 0.040 0.000 2.528 66 M HA 0.591 5.071 4.480 0.000 0.000 0.318 66 M C 0.185 176.511 176.300 0.043 0.000 1.195 66 M CA -0.979 54.347 55.300 0.045 0.000 1.000 66 M CB 1.611 34.273 32.600 0.103 0.000 1.615 66 M HN 0.036 nan 8.290 nan 0.000 0.469 67 V N 0.104 120.043 119.914 0.040 0.000 2.962 67 V HA 0.532 4.652 4.120 0.000 0.000 0.313 67 V C -0.864 175.258 176.094 0.047 0.000 1.099 67 V CA -0.905 61.417 62.300 0.036 0.000 0.971 67 V CB 2.172 34.008 31.823 0.021 0.000 1.028 67 V HN 0.732 nan 8.190 nan 0.000 0.430 68 E N 1.622 121.848 120.200 0.043 0.000 2.073 68 E HA 0.478 4.828 4.350 0.000 0.000 0.269 68 E C -0.659 175.965 176.600 0.040 0.000 0.917 68 E CA -0.403 56.024 56.400 0.046 0.000 0.757 68 E CB 1.391 31.118 29.700 0.044 0.000 1.111 68 E HN 0.606 nan 8.360 nan 0.000 0.410 69 V N 5.268 125.206 119.914 0.040 0.000 2.377 69 V HA 0.185 4.305 4.120 0.000 0.000 0.254 69 V C -1.935 174.182 176.094 0.038 0.000 1.060 69 V CA -1.378 60.943 62.300 0.036 0.000 1.068 69 V CB 0.157 31.999 31.823 0.032 0.000 1.113 69 V HN 0.584 nan 8.190 nan 0.000 0.484 70 P HA 0.241 nan 4.420 nan 0.000 0.232 70 P C 0.205 177.534 177.300 0.048 0.000 1.738 70 P CA -0.176 62.952 63.100 0.047 0.000 0.948 70 P CB 0.048 31.782 31.700 0.057 0.000 1.943 71 L N 0.564 121.810 121.223 0.039 0.000 2.472 71 L HA -0.036 4.304 4.340 0.000 0.000 0.273 71 L C 1.142 178.032 176.870 0.033 0.000 1.254 71 L CA 1.247 56.108 54.840 0.035 0.000 0.823 71 L CB 0.165 42.240 42.059 0.028 0.000 1.096 71 L HN 0.243 nan 8.230 nan 0.000 0.521 72 Q N 2.237 122.056 119.800 0.031 0.000 3.557 72 Q HA 0.241 4.581 4.340 0.000 0.000 0.264 72 Q C -0.743 175.270 176.000 0.022 0.000 0.850 72 Q CA -0.207 55.612 55.803 0.027 0.000 0.833 72 Q CB 0.476 29.233 28.738 0.033 0.000 1.505 72 Q HN 0.723 nan 8.270 nan 0.000 0.402 73 N N 0.228 118.939 118.700 0.019 0.000 3.050 73 N HA -0.159 4.581 4.740 0.000 0.000 0.249 73 N C 0.487 176.005 175.510 0.015 0.000 1.096 73 N CA 0.225 53.284 53.050 0.015 0.000 0.669 73 N CB -0.714 37.781 38.487 0.014 0.000 1.013 73 N HN 0.865 nan 8.380 nan 0.000 0.569 74 G N -0.695 108.114 108.800 0.015 0.000 2.189 74 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 74 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 74 G C 0.165 175.072 174.900 0.012 0.000 0.975 74 G CA 1.495 46.603 45.100 0.014 0.000 0.644 74 G HN 1.090 nan 8.290 nan 0.000 0.537 75 T N -1.687 112.876 114.554 0.015 0.000 2.711 75 T HA 0.649 4.999 4.350 0.000 0.000 0.302 75 T C -1.070 173.641 174.700 0.018 0.000 1.373 75 T CA -0.251 61.856 62.100 0.012 0.000 1.000 75 T CB 1.571 70.445 68.868 0.009 0.000 1.483 75 T HN 0.621 nan 8.240 nan 0.000 0.499 76 I N 3.137 123.714 120.570 0.013 0.000 2.525 76 I HA 0.426 4.596 4.170 0.000 0.000 0.301 76 I C -1.271 174.869 176.117 0.037 0.000 0.992 76 I CA -2.749 58.566 61.300 0.025 0.000 1.162 76 I CB 2.746 40.745 38.000 -0.000 0.000 1.332 76 I HN 0.628 nan 8.210 nan 0.000 0.458 77 P HA -0.171 nan 4.420 nan 0.000 0.213 77 P C -0.317 177.079 177.300 0.160 0.000 1.090 77 P CA 0.856 64.047 63.100 0.153 0.000 0.875 77 P CB -0.425 31.419 31.700 0.240 0.000 0.553 78 H N -0.671 118.403 119.070 0.007 0.000 3.016 78 H HA 0.171 4.727 4.556 0.000 0.000 0.345 78 H C 0.152 175.484 175.328 0.008 0.000 1.066 78 H CA -0.880 55.172 56.048 0.007 0.000 1.390 78 H CB -0.110 29.656 29.762 0.007 0.000 1.344 78 H HN 0.170 nan 8.280 nan 0.000 0.605 79 E N 1.917 122.095 120.200 -0.036 0.000 2.602 79 E HA 0.492 4.842 4.350 0.000 0.000 0.255 79 E C -0.322 176.219 176.600 -0.099 0.000 1.268 79 E CA -0.666 55.685 56.400 -0.082 0.000 1.007 79 E CB 0.706 30.390 29.700 -0.026 0.000 1.208 79 E HN 0.644 nan 8.360 nan 0.000 0.584 80 I N -3.324 117.204 120.570 -0.069 0.000 3.105 80 I HA 0.508 4.678 4.170 0.000 0.000 0.309 80 I C -1.702 174.400 176.117 -0.024 0.000 1.438 80 I CA -1.387 59.884 61.300 -0.048 0.000 0.938 80 I CB 1.372 39.329 38.000 -0.072 0.000 1.328 80 I HN 0.406 nan 8.210 nan 0.000 0.522 81 E N 0.809 121.004 120.200 -0.008 0.000 2.850 81 E HA 0.470 4.820 4.350 0.000 0.000 0.368 81 E C -1.078 175.534 176.600 0.020 0.000 1.116 81 E CA -0.440 55.963 56.400 0.005 0.000 0.787 81 E CB 0.460 30.164 29.700 0.006 0.000 1.561 81 E HN 0.518 nan 8.360 nan 0.000 0.381 82 V N 1.423 121.355 119.914 0.030 0.000 2.963 82 V HA 0.037 4.157 4.120 0.000 0.000 0.306 82 V C 0.466 176.605 176.094 0.075 0.000 1.077 82 V CA 0.187 62.519 62.300 0.053 0.000 1.124 82 V CB 1.104 32.974 31.823 0.078 0.000 0.987 82 V HN 0.529 nan 8.190 nan 0.000 0.487 83 E N 4.254 124.494 120.200 0.067 0.000 2.028 83 E HA 0.151 4.501 4.350 0.000 0.000 0.266 83 E C -0.919 175.726 176.600 0.074 0.000 0.962 83 E CA -0.258 56.178 56.400 0.060 0.000 0.784 83 E CB 0.737 30.447 29.700 0.017 0.000 1.114 83 E HN 0.561 nan 8.360 nan 0.000 0.414 84 F N 2.951 122.903 119.950 0.003 0.000 2.660 84 F HA 0.214 4.741 4.527 0.000 0.000 0.342 84 F C 1.334 177.136 175.800 0.004 0.000 1.195 84 F CA 0.167 58.174 58.000 0.011 0.000 1.300 84 F CB -0.246 38.769 39.000 0.024 0.000 1.616 84 F HN 0.718 nan 8.300 nan 0.000 0.592 85 G N 1.909 110.629 108.800 -0.133 0.000 4.248 85 G HA2 -0.500 3.460 3.960 0.000 0.000 0.339 85 G HA3 -0.500 3.460 3.960 0.000 0.000 0.339 85 G C 1.419 176.316 174.900 -0.006 0.000 1.818 85 G CA 0.882 45.923 45.100 -0.099 0.000 1.889 85 G HN 0.894 nan 8.290 nan 0.000 0.876 86 A N -0.736 122.112 122.820 0.047 0.000 2.044 86 A HA 0.628 4.948 4.320 0.000 0.000 0.213 86 A C 1.337 178.977 177.584 0.094 0.000 1.169 86 A CA 1.699 53.775 52.037 0.066 0.000 0.724 86 A CB 0.303 19.342 19.000 0.065 0.000 0.840 86 A HN 1.042 nan 8.150 nan 0.000 0.463 87 S N 0.304 116.109 115.700 0.175 0.000 2.530 87 S HA 0.467 4.937 4.470 0.000 0.000 0.322 87 S C -0.568 174.115 174.600 0.139 0.000 1.085 87 S CA -0.558 57.721 58.200 0.132 0.000 1.096 87 S CB 1.410 64.671 63.200 0.102 0.000 0.988 87 S HN 0.380 nan 8.310 nan 0.000 0.466 88 K N 3.209 123.653 120.400 0.073 0.000 2.240 88 K HA 0.482 4.802 4.320 0.000 0.000 0.271 88 K C -1.059 175.561 176.600 0.035 0.000 1.018 88 K CA -0.537 55.786 56.287 0.060 0.000 0.874 88 K CB 0.537 33.059 32.500 0.037 0.000 1.098 88 K HN 0.395 nan 8.250 nan 0.000 0.458 89 I N 5.217 125.808 120.570 0.034 0.000 2.474 89 I HA 0.361 4.531 4.170 0.000 0.000 0.294 89 I C -1.106 175.013 176.117 0.003 0.000 1.005 89 I CA -1.021 60.284 61.300 0.008 0.000 1.113 89 I CB 1.889 39.886 38.000 -0.005 0.000 1.289 89 I HN 0.340 nan 8.210 nan 0.000 0.436 90 V N 7.964 127.874 119.914 -0.006 0.000 2.540 90 V HA 0.557 4.677 4.120 0.000 0.000 0.302 90 V C -0.456 175.629 176.094 -0.016 0.000 1.035 90 V CA -0.713 61.581 62.300 -0.009 0.000 0.873 90 V CB 2.308 34.128 31.823 -0.006 0.000 0.992 90 V HN 0.562 nan 8.190 nan 0.000 0.428 91 L N 4.347 125.556 121.223 -0.023 0.000 2.476 91 L HA 0.626 4.966 4.340 0.000 0.000 0.269 91 L C -0.698 176.152 176.870 -0.032 0.000 0.965 91 L CA -0.414 54.409 54.840 -0.028 0.000 0.845 91 L CB 1.789 43.827 42.059 -0.035 0.000 1.259 91 L HN 0.723 nan 8.230 nan 0.000 0.403 92 K N 6.625 127.012 120.400 -0.022 0.000 2.259 92 K HA 0.611 4.931 4.320 0.000 0.000 0.252 92 K C -2.624 173.968 176.600 -0.012 0.000 0.936 92 K CA -2.022 54.255 56.287 -0.016 0.000 0.810 92 K CB 2.096 34.592 32.500 -0.007 0.000 1.143 92 K HN 0.211 nan 8.250 nan 0.000 0.427 93 P HA 0.069 nan 4.420 nan 0.000 0.270 93 P C -1.044 176.259 177.300 0.005 0.000 1.242 93 P CA 0.030 63.131 63.100 0.001 0.000 0.768 93 P CB 1.431 33.139 31.700 0.014 0.000 0.820 94 A N 4.065 126.887 122.820 0.003 0.000 3.369 94 A HA 0.928 5.248 4.320 0.000 0.000 0.186 94 A C 0.269 177.857 177.584 0.007 0.000 1.849 94 A CA 0.341 52.381 52.037 0.004 0.000 0.881 94 A CB 0.161 19.162 19.000 0.002 0.000 1.850 94 A HN 0.640 nan 8.150 nan 0.000 0.656 95 A N -2.369 120.455 122.820 0.006 0.000 4.989 95 A HA 0.661 4.981 4.320 0.000 0.000 0.238 95 A C -2.858 174.729 177.584 0.006 0.000 0.962 95 A CA -0.545 51.497 52.037 0.008 0.000 0.608 95 A CB -0.693 18.312 19.000 0.009 0.000 1.893 95 A HN 0.465 nan 8.150 nan 0.000 0.923 96 P HA 0.061 nan 4.420 nan 0.000 0.269 96 P C 0.757 178.060 177.300 0.004 0.000 1.153 96 P CA 2.207 65.310 63.100 0.005 0.000 0.754 96 P CB 0.082 31.785 31.700 0.005 0.000 0.758 97 G N 2.824 111.627 108.800 0.004 0.000 1.993 97 G HA2 -0.278 3.682 3.960 0.000 0.000 0.241 97 G HA3 -0.278 3.682 3.960 0.000 0.000 0.241 97 G C 0.808 175.709 174.900 0.003 0.000 0.727 97 G CA 0.876 45.978 45.100 0.003 0.000 1.019 97 G HN 0.533 nan 8.290 nan 0.000 0.367 98 T N -0.079 114.477 114.554 0.003 0.000 3.038 98 T HA 0.463 4.813 4.350 0.000 0.000 0.244 98 T C 1.712 176.412 174.700 0.000 0.000 1.016 98 T CA 1.271 63.372 62.100 0.002 0.000 1.098 98 T CB 0.044 68.914 68.868 0.002 0.000 0.954 98 T HN 1.960 nan 8.240 nan 0.000 0.469 99 G N 1.267 110.067 108.800 0.001 0.000 2.750 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.228 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.228 99 G C -0.258 174.641 174.900 -0.002 0.000 1.367 99 G CA -0.564 44.536 45.100 -0.000 0.000 0.871 99 G HN 0.433 nan 8.290 nan 0.000 0.560 100 V N 1.441 121.353 119.914 -0.003 0.000 2.377 100 V HA 0.232 4.352 4.120 0.000 0.000 0.254 100 V C 0.715 176.804 176.094 -0.007 0.000 1.060 100 V CA 0.085 62.381 62.300 -0.006 0.000 1.068 100 V CB -0.078 31.741 31.823 -0.007 0.000 1.113 100 V HN 0.562 nan 8.190 nan 0.000 0.484 101 I N 4.387 124.952 120.570 -0.008 0.000 2.377 101 I HA 0.798 4.968 4.170 0.000 0.000 0.282 101 I C 0.422 176.532 176.117 -0.012 0.000 1.091 101 I CA 0.042 61.336 61.300 -0.009 0.000 1.207 101 I CB -0.253 37.743 38.000 -0.007 0.000 1.429 101 I HN 0.652 nan 8.210 nan 0.000 0.491 102 A N 4.108 126.920 122.820 -0.014 0.000 5.972 102 A HA 0.819 5.139 4.320 0.000 0.000 0.138 102 A C -0.378 177.194 177.584 -0.019 0.000 0.987 102 A CA 0.064 52.091 52.037 -0.017 0.000 1.278 102 A CB 0.186 19.174 19.000 -0.020 0.000 2.349 102 A HN 0.608 nan 8.150 nan 0.000 1.122 103 G N -2.196 106.589 108.800 -0.025 0.000 2.600 103 G HA2 0.682 4.642 3.960 0.000 0.000 0.303 103 G HA3 0.682 4.642 3.960 0.000 0.000 0.303 103 G C 0.941 175.822 174.900 -0.032 0.000 1.253 103 G CA 0.700 45.783 45.100 -0.028 0.000 0.974 103 G HN 1.974 nan 8.290 nan 0.000 0.483 104 A N -0.108 122.692 122.820 -0.033 0.000 1.879 104 A HA -0.206 4.114 4.320 0.000 0.000 0.234 104 A C 2.570 180.129 177.584 -0.043 0.000 1.742 104 A CA 2.944 54.959 52.037 -0.036 0.000 0.775 104 A CB -1.293 17.683 19.000 -0.039 0.000 0.849 104 A HN 1.137 nan 8.150 nan 0.000 0.487 105 V N 0.847 120.727 119.914 -0.057 0.000 2.220 105 V HA -0.229 3.891 4.120 0.000 0.000 0.250 105 V C 0.098 176.158 176.094 -0.056 0.000 1.056 105 V CA 2.973 65.231 62.300 -0.069 0.000 1.016 105 V CB -1.445 30.319 31.823 -0.099 0.000 0.639 105 V HN 0.463 nan 8.190 nan 0.000 0.446 106 P HA -0.220 nan 4.420 nan 0.000 0.218 106 P C 1.722 179.003 177.300 -0.032 0.000 1.152 106 P CA 1.828 64.904 63.100 -0.040 0.000 0.857 106 P CB -0.080 31.599 31.700 -0.035 0.000 0.787 107 R N -0.775 119.707 120.500 -0.030 0.000 2.107 107 R HA -0.089 4.251 4.340 0.000 0.000 0.223 107 R C 2.278 178.564 176.300 -0.022 0.000 1.138 107 R CA 1.694 57.780 56.100 -0.023 0.000 0.900 107 R CB -1.180 29.107 30.300 -0.021 0.000 0.814 107 R HN 0.028 nan 8.270 nan 0.000 0.437 108 A N 1.796 124.600 122.820 -0.026 0.000 1.929 108 A HA -0.272 4.048 4.320 0.000 0.000 0.221 108 A C 2.120 179.690 177.584 -0.023 0.000 1.211 108 A CA 1.850 53.872 52.037 -0.025 0.000 0.657 108 A CB -0.938 18.043 19.000 -0.033 0.000 0.827 108 A HN 0.442 nan 8.150 nan 0.000 0.462 109 I N -0.136 120.417 120.570 -0.028 0.000 2.082 109 I HA -0.294 3.876 4.170 0.000 0.000 0.221 109 I C 2.541 178.650 176.117 -0.014 0.000 1.010 109 I CA 2.288 63.575 61.300 -0.023 0.000 1.322 109 I CB -1.050 36.934 38.000 -0.027 0.000 1.044 109 I HN 0.397 nan 8.210 nan 0.000 0.384 110 L N 0.041 121.256 121.223 -0.013 0.000 2.131 110 L HA -0.193 4.147 4.340 0.000 0.000 0.210 110 L C 2.435 179.305 176.870 -0.001 0.000 1.092 110 L CA 1.078 55.915 54.840 -0.006 0.000 0.759 110 L CB -0.819 41.235 42.059 -0.008 0.000 0.903 110 L HN 0.379 nan 8.230 nan 0.000 0.435 111 E N 0.453 120.651 120.200 -0.003 0.000 2.012 111 E HA -0.244 4.106 4.350 0.000 0.000 0.197 111 E C 2.295 178.899 176.600 0.007 0.000 1.007 111 E CA 1.165 57.566 56.400 0.001 0.000 0.816 111 E CB -0.181 29.518 29.700 -0.002 0.000 0.762 111 E HN 0.301 nan 8.360 nan 0.000 0.451 112 L N 0.721 121.947 121.223 0.005 0.000 1.955 112 L HA -0.234 4.106 4.340 0.000 0.000 0.213 112 L C 2.645 179.528 176.870 0.022 0.000 1.072 112 L CA 1.815 56.664 54.840 0.014 0.000 0.755 112 L CB -1.382 40.678 42.059 0.001 0.000 0.888 112 L HN 0.169 nan 8.230 nan 0.000 0.432 113 A N -0.537 122.292 122.820 0.014 0.000 1.971 113 A HA -0.280 4.040 4.320 0.000 0.000 0.231 113 A C 1.352 178.954 177.584 0.030 0.000 1.546 113 A CA 2.414 54.464 52.037 0.021 0.000 0.716 113 A CB -1.224 17.782 19.000 0.010 0.000 0.839 113 A HN 1.006 nan 8.150 nan 0.000 0.513 114 G N -2.816 105.999 108.800 0.024 0.000 2.604 114 G HA2 0.468 4.428 3.960 0.000 0.000 0.225 114 G HA3 0.468 4.428 3.960 0.000 0.000 0.225 114 G C -0.481 174.431 174.900 0.019 0.000 1.059 114 G CA -0.036 45.080 45.100 0.026 0.000 1.203 114 G HN 2.036 nan 8.290 nan 0.000 0.630 115 V N -2.822 117.100 119.914 0.014 0.000 3.265 115 V HA 0.912 5.032 4.120 0.000 0.000 0.275 115 V C -0.057 176.042 176.094 0.007 0.000 1.684 115 V CA -0.100 62.206 62.300 0.010 0.000 1.032 115 V CB 1.436 33.263 31.823 0.007 0.000 1.250 115 V HN 1.662 nan 8.190 nan 0.000 0.468 116 T N 0.302 114.859 114.554 0.006 0.000 4.943 116 T HA 0.284 4.634 4.350 0.000 0.000 0.292 116 T C -1.263 173.439 174.700 0.003 0.000 0.915 116 T CA 0.538 62.641 62.100 0.004 0.000 0.891 116 T CB -0.771 68.100 68.868 0.006 0.000 0.819 116 T HN 1.058 nan 8.240 nan 0.000 0.387 117 D N 2.362 122.763 120.400 0.003 0.000 3.117 117 D HA 0.298 4.938 4.640 0.000 0.000 0.241 117 D C -0.279 176.022 176.300 0.001 0.000 1.385 117 D CA -0.224 53.778 54.000 0.002 0.000 0.855 117 D CB 0.397 41.200 40.800 0.005 0.000 1.498 117 D HN 0.512 nan 8.370 nan 0.000 0.584 118 I N -1.315 119.254 120.570 -0.002 0.000 3.229 118 I HA 0.447 4.617 4.170 0.000 0.000 0.313 118 I C -1.209 174.905 176.117 -0.006 0.000 1.317 118 I CA -1.211 60.086 61.300 -0.004 0.000 0.940 118 I CB 2.163 40.159 38.000 -0.006 0.000 1.315 118 I HN -0.110 nan 8.210 nan 0.000 0.484 119 L N 1.553 122.771 121.223 -0.008 0.000 2.319 119 L HA 0.621 4.961 4.340 0.000 0.000 0.281 119 L C -0.640 176.222 176.870 -0.013 0.000 1.005 119 L CA -0.178 54.656 54.840 -0.009 0.000 0.828 119 L CB 1.801 43.856 42.059 -0.007 0.000 1.227 119 L HN 0.529 nan 8.230 nan 0.000 0.415 120 T N 2.233 116.779 114.554 -0.014 0.000 2.937 120 T HA 0.452 4.802 4.350 0.000 0.000 0.297 120 T C -0.799 173.892 174.700 -0.015 0.000 0.991 120 T CA -0.606 61.485 62.100 -0.016 0.000 0.990 120 T CB 1.765 70.621 68.868 -0.020 0.000 0.991 120 T HN 0.358 nan 8.240 nan 0.000 0.440 121 K N 2.526 122.918 120.400 -0.014 0.000 2.281 121 K HA 0.668 4.988 4.320 0.000 0.000 0.242 121 K C -0.816 175.776 176.600 -0.013 0.000 0.971 121 K CA -0.644 55.636 56.287 -0.012 0.000 0.834 121 K CB 1.350 33.845 32.500 -0.009 0.000 1.181 121 K HN 0.504 nan 8.250 nan 0.000 0.435 122 E N 1.925 122.117 120.200 -0.013 0.000 2.212 122 E HA 0.476 4.826 4.350 0.000 0.000 0.268 122 E C -1.169 175.427 176.600 -0.007 0.000 0.902 122 E CA -0.916 55.477 56.400 -0.013 0.000 0.779 122 E CB 1.450 31.138 29.700 -0.020 0.000 1.172 122 E HN 0.201 nan 8.360 nan 0.000 0.409 123 L N 2.342 123.564 121.223 -0.002 0.000 2.476 123 L HA 0.615 4.955 4.340 0.000 0.000 0.269 123 L C 0.128 177.003 176.870 0.008 0.000 0.965 123 L CA -0.018 54.823 54.840 0.002 0.000 0.845 123 L CB 0.912 42.973 42.059 0.003 0.000 1.259 123 L HN 0.852 nan 8.230 nan 0.000 0.403 124 G N 2.101 110.905 108.800 0.007 0.000 2.592 124 G HA2 -0.174 3.786 3.960 0.000 0.000 0.684 124 G HA3 -0.174 3.786 3.960 0.000 0.000 0.684 124 G C -0.004 174.901 174.900 0.009 0.000 1.291 124 G CA -0.250 44.858 45.100 0.013 0.000 0.891 124 G HN 0.746 nan 8.290 nan 0.000 0.544 125 S N -0.180 115.529 115.700 0.015 0.000 2.905 125 S HA -0.098 4.372 4.470 0.000 0.000 0.293 125 S C 1.492 176.086 174.600 -0.010 0.000 0.744 125 S CA 1.110 59.315 58.200 0.007 0.000 2.219 125 S CB -0.672 62.542 63.200 0.024 0.000 1.241 125 S HN 0.653 nan 8.310 nan 0.000 0.687 126 R N 3.114 123.602 120.500 -0.019 0.000 4.828 126 R HA -0.003 4.337 4.340 0.000 0.000 0.167 126 R C 0.575 176.846 176.300 -0.049 0.000 2.071 126 R CA -0.010 56.069 56.100 -0.035 0.000 1.630 126 R CB -0.616 29.666 30.300 -0.030 0.000 1.359 126 R HN 0.506 nan 8.270 nan 0.000 0.834 127 N N 1.462 120.128 118.700 -0.056 0.000 2.521 127 N HA 0.048 4.788 4.740 0.000 0.000 0.236 127 N C -1.927 173.510 175.510 -0.122 0.000 1.067 127 N CA -1.901 51.105 53.050 -0.074 0.000 0.939 127 N CB 1.239 39.691 38.487 -0.058 0.000 1.201 127 N HN -0.054 nan 8.380 nan 0.000 0.511 128 P HA -0.309 nan 4.420 nan 0.000 0.229 128 P C 1.417 178.579 177.300 -0.229 0.000 1.073 128 P CA 1.970 64.982 63.100 -0.147 0.000 1.022 128 P CB 0.256 31.882 31.700 -0.124 0.000 0.752 129 I N -1.898 118.509 120.570 -0.272 0.000 2.086 129 I HA -0.242 3.928 4.170 0.000 0.000 0.233 129 I C 2.255 178.058 176.117 -0.524 0.000 1.060 129 I CA 1.524 62.564 61.300 -0.435 0.000 1.326 129 I CB -0.947 36.790 38.000 -0.439 0.000 1.067 129 I HN -0.034 nan 8.210 nan 0.000 0.398 130 N N 0.943 119.421 118.700 -0.369 0.000 2.111 130 N HA -0.239 4.501 4.740 0.000 0.000 0.197 130 N C 1.737 176.866 175.510 -0.634 0.000 1.011 130 N CA 1.595 54.422 53.050 -0.371 0.000 0.880 130 N CB -0.284 38.233 38.487 0.052 0.000 1.031 130 N HN 0.263 nan 8.380 nan 0.000 0.444 131 I N 1.259 121.620 120.570 -0.349 0.000 2.110 131 I HA -0.151 4.019 4.170 0.000 0.000 0.236 131 I C 2.346 178.269 176.117 -0.323 0.000 1.068 131 I CA 0.874 62.014 61.300 -0.266 0.000 1.333 131 I CB -1.476 36.435 38.000 -0.149 0.000 1.054 131 I HN 0.032 nan 8.210 nan 0.000 0.402 132 A N 0.006 122.637 122.820 -0.314 0.000 1.985 132 A HA -0.304 4.016 4.320 0.000 0.000 0.223 132 A C 2.368 179.827 177.584 -0.208 0.000 1.189 132 A CA 2.057 53.941 52.037 -0.255 0.000 0.658 132 A CB -1.302 17.519 19.000 -0.298 0.000 0.820 132 A HN 0.570 nan 8.150 nan 0.000 0.464 133 Y N -1.066 118.889 120.300 -0.575 0.000 2.184 133 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 133 Y C 3.039 178.621 175.900 -0.530 0.000 1.129 133 Y CA 0.258 57.967 58.100 -0.652 0.000 1.144 133 Y CB -0.265 37.584 38.460 -1.019 0.000 0.995 133 Y HN 0.415 nan 8.280 nan 0.000 0.513 134 A N 0.364 122.836 122.820 -0.581 0.000 1.903 134 A HA -0.279 4.041 4.320 0.000 0.000 0.219 134 A C 2.136 179.734 177.584 0.025 0.000 1.191 134 A CA 2.508 54.569 52.037 0.040 0.000 0.638 134 A CB -1.390 17.657 19.000 0.077 0.000 0.823 134 A HN 0.422 nan 8.150 nan 0.000 0.451 135 T N 0.196 114.716 114.554 -0.056 0.000 2.486 135 T HA -0.283 4.067 4.350 0.000 0.000 0.257 135 T C 1.937 176.637 174.700 -0.001 0.000 1.175 135 T CA 1.944 64.025 62.100 -0.031 0.000 1.207 135 T CB -0.397 68.439 68.868 -0.053 0.000 0.864 135 T HN 0.391 nan 8.240 nan 0.000 0.405 136 M N 0.578 120.185 119.600 0.012 0.000 2.622 136 M HA -0.279 4.201 4.480 0.000 0.000 0.257 136 M C 2.311 178.622 176.300 0.018 0.000 1.047 136 M CA 2.035 57.348 55.300 0.021 0.000 1.054 136 M CB -1.300 31.317 32.600 0.028 0.000 1.295 136 M HN 0.234 nan 8.290 nan 0.000 0.462 137 E N -0.197 120.031 120.200 0.046 0.000 2.048 137 E HA -0.157 4.193 4.350 0.000 0.000 0.202 137 E C 1.958 178.576 176.600 0.029 0.000 1.021 137 E CA 2.201 58.633 56.400 0.053 0.000 0.825 137 E CB -0.607 29.159 29.700 0.111 0.000 0.756 137 E HN 0.506 nan 8.360 nan 0.000 0.454 138 A N 0.502 123.337 122.820 0.026 0.000 1.940 138 A HA -0.255 4.065 4.320 0.000 0.000 0.221 138 A C 2.474 180.046 177.584 -0.020 0.000 1.190 138 A CA 1.964 53.998 52.037 -0.004 0.000 0.647 138 A CB -0.977 18.017 19.000 -0.011 0.000 0.821 138 A HN 0.336 nan 8.150 nan 0.000 0.457 139 L N -1.511 119.706 121.223 -0.009 0.000 1.970 139 L HA -0.246 4.094 4.340 0.000 0.000 0.212 139 L C 2.911 179.782 176.870 0.001 0.000 1.071 139 L CA 1.865 56.699 54.840 -0.009 0.000 0.751 139 L CB -0.554 41.505 42.059 0.000 0.000 0.889 139 L HN 0.403 nan 8.230 nan 0.000 0.432 140 R N 0.066 120.571 120.500 0.010 0.000 2.132 140 R HA -0.193 4.147 4.340 0.000 0.000 0.233 140 R C 0.740 177.056 176.300 0.027 0.000 1.125 140 R CA 1.407 57.517 56.100 0.018 0.000 0.914 140 R CB -0.433 29.876 30.300 0.015 0.000 0.845 140 R HN 0.307 nan 8.270 nan 0.000 0.431 141 Q N 0.757 120.572 119.800 0.026 0.000 2.337 141 Q HA 0.260 4.600 4.340 0.000 0.000 0.255 141 Q C -1.079 174.964 176.000 0.071 0.000 1.205 141 Q CA 0.708 56.541 55.803 0.049 0.000 0.902 141 Q CB 0.202 28.968 28.738 0.046 0.000 1.433 141 Q HN 0.216 nan 8.270 nan 0.000 0.471 142 L N 2.875 124.178 121.223 0.133 0.000 2.641 142 L HA 0.529 4.869 4.340 0.000 0.000 0.261 142 L C -1.189 175.833 176.870 0.252 0.000 0.926 142 L CA -0.705 54.295 54.840 0.268 0.000 0.917 142 L CB 1.702 43.828 42.059 0.112 0.000 1.361 142 L HN 0.437 nan 8.230 nan 0.000 0.417 143 R N 1.921 122.560 120.500 0.231 0.000 2.514 143 R HA 0.433 4.773 4.340 0.000 0.000 0.296 143 R C -0.798 175.457 176.300 -0.074 0.000 1.012 143 R CA -0.849 55.267 56.100 0.027 0.000 0.897 143 R CB 1.572 31.864 30.300 -0.012 0.000 1.184 143 R HN 0.450 nan 8.270 nan 0.000 0.440 144 T N 2.223 116.768 114.554 -0.016 0.000 2.908 144 T HA -0.052 4.298 4.350 0.000 0.000 0.325 144 T C 1.622 176.281 174.700 -0.069 0.000 1.092 144 T CA 0.158 62.238 62.100 -0.032 0.000 1.125 144 T CB 0.864 69.731 68.868 -0.003 0.000 1.016 144 T HN 0.493 nan 8.240 nan 0.000 0.550 145 K N 1.577 121.934 120.400 -0.071 0.000 2.163 145 K HA -0.287 4.033 4.320 0.000 0.000 0.210 145 K C 2.200 178.770 176.600 -0.049 0.000 1.048 145 K CA 1.692 57.938 56.287 -0.069 0.000 0.928 145 K CB -0.419 32.056 32.500 -0.042 0.000 0.716 145 K HN 0.689 nan 8.250 nan 0.000 0.459 146 A N 1.536 124.336 122.820 -0.033 0.000 1.844 146 A HA -0.281 4.039 4.320 0.000 0.000 0.214 146 A C 1.852 179.421 177.584 -0.026 0.000 1.217 146 A CA 2.108 54.132 52.037 -0.022 0.000 0.644 146 A CB -1.166 17.827 19.000 -0.012 0.000 0.850 146 A HN 0.431 nan 8.150 nan 0.000 0.456 147 D N -0.537 119.849 120.400 -0.024 0.000 2.200 147 D HA -0.185 4.455 4.640 0.000 0.000 0.192 147 D C 2.085 178.367 176.300 -0.031 0.000 1.008 147 D CA 1.866 55.853 54.000 -0.021 0.000 0.872 147 D CB -0.428 40.363 40.800 -0.016 0.000 0.923 147 D HN 0.188 nan 8.370 nan 0.000 0.447 148 V N 1.424 121.306 119.914 -0.053 0.000 2.220 148 V HA -0.307 3.813 4.120 0.000 0.000 0.250 148 V C 2.369 178.442 176.094 -0.035 0.000 1.056 148 V CA 2.205 64.471 62.300 -0.058 0.000 1.016 148 V CB -0.659 31.119 31.823 -0.075 0.000 0.639 148 V HN 0.260 nan 8.190 nan 0.000 0.446 149 E N -0.554 119.628 120.200 -0.031 0.000 2.118 149 E HA -0.255 4.095 4.350 0.000 0.000 0.195 149 E C 2.446 179.036 176.600 -0.016 0.000 0.992 149 E CA 0.839 57.227 56.400 -0.021 0.000 0.804 149 E CB -0.270 29.420 29.700 -0.018 0.000 0.741 149 E HN 0.258 nan 8.360 nan 0.000 0.458 150 R N 0.784 121.275 120.500 -0.015 0.000 2.153 150 R HA -0.161 4.179 4.340 0.000 0.000 0.252 150 R C 2.081 178.376 176.300 -0.008 0.000 1.158 150 R CA 1.226 57.321 56.100 -0.010 0.000 0.975 150 R CB -0.585 29.710 30.300 -0.007 0.000 0.871 150 R HN 0.300 nan 8.270 nan 0.000 0.450 151 L N 0.018 121.234 121.223 -0.010 0.000 2.375 151 L HA 0.015 4.355 4.340 0.000 0.000 0.215 151 L C 2.088 178.953 176.870 -0.008 0.000 1.108 151 L CA 0.317 55.153 54.840 -0.008 0.000 0.830 151 L CB -0.097 41.958 42.059 -0.007 0.000 0.959 151 L HN 0.031 nan 8.230 nan 0.000 0.457 152 R N -0.170 120.323 120.500 -0.011 0.000 2.236 152 R HA -0.025 4.315 4.340 0.000 0.000 0.208 152 R C 1.727 178.023 176.300 -0.008 0.000 1.036 152 R CA 0.246 56.340 56.100 -0.010 0.000 1.001 152 R CB -0.139 30.153 30.300 -0.013 0.000 0.896 152 R HN 0.216 nan 8.270 nan 0.000 0.464 153 K N 0.685 121.080 120.400 -0.007 0.000 1.992 153 K HA -0.044 4.276 4.320 0.000 0.000 0.225 153 K C 1.089 177.686 176.600 -0.004 0.000 1.020 153 K CA 1.616 57.900 56.287 -0.005 0.000 1.042 153 K CB -0.722 31.775 32.500 -0.005 0.000 0.772 153 K HN 0.326 nan 8.250 nan 0.000 0.444 154 G N 0.000 108.798 108.800 -0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925