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 3nfg_1_M DATA FIRST_RESID 5 DATA SEQUENCE RSIAIDSYQE DPSVVVSNFF KGVRVPKDTE FQLYKKRKQD QFVLHGENER DATA SEQUENCE LEYDGETDEL TTKTNQYXVG LYDKQSGKIN LYRAPVVTSK IVSK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.297 176.300 -0.005 0.000 0.893 5 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 5 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 6 S N 2.872 118.569 115.700 -0.005 0.000 2.706 6 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 6 S C -0.397 174.200 174.600 -0.006 0.000 1.163 6 S CA -0.706 57.490 58.200 -0.007 0.000 1.042 6 S CB 0.574 63.770 63.200 -0.007 0.000 1.079 6 S HN 0.328 nan 8.310 nan 0.000 0.474 7 I N 3.967 124.533 120.570 -0.007 0.000 2.452 7 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 7 I C 0.955 177.068 176.117 -0.007 0.000 1.079 7 I CA -0.303 60.994 61.300 -0.006 0.000 1.387 7 I CB 0.088 38.084 38.000 -0.007 0.000 1.404 7 I HN 0.708 nan 8.210 nan 0.000 0.522 8 A N 7.888 130.706 122.820 -0.003 0.000 2.331 8 A HA 0.593 4.913 4.320 -0.000 0.000 0.283 8 A C 0.103 177.688 177.584 0.001 0.000 1.142 8 A CA -0.494 51.542 52.037 -0.002 0.000 0.812 8 A CB 0.170 19.171 19.000 0.001 0.000 1.074 8 A HN 0.672 nan 8.150 nan 0.000 0.497 9 I N 2.760 123.330 120.570 -0.000 0.000 2.294 9 I HA 0.073 4.243 4.170 -0.000 0.000 0.295 9 I C 0.641 176.771 176.117 0.021 0.000 1.098 9 I CA 0.070 61.375 61.300 0.008 0.000 1.277 9 I CB 0.899 38.895 38.000 -0.007 0.000 1.434 9 I HN 0.858 nan 8.210 nan 0.000 0.498 10 D N 3.566 123.982 120.400 0.026 0.000 2.123 10 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 10 D C 0.426 176.749 176.300 0.039 0.000 0.976 10 D CA 1.052 55.068 54.000 0.027 0.000 0.831 10 D CB 0.470 41.283 40.800 0.021 0.000 0.974 10 D HN 0.572 nan 8.370 nan 0.000 0.469 11 S N -1.864 113.870 115.700 0.058 0.000 2.537 11 S HA 0.410 4.880 4.470 -0.000 0.000 0.271 11 S C -1.565 173.122 174.600 0.145 0.000 1.148 11 S CA -1.052 57.194 58.200 0.077 0.000 0.868 11 S CB 1.347 64.573 63.200 0.042 0.000 1.115 11 S HN 0.104 nan 8.310 nan 0.000 0.461 12 Y N 1.640 121.939 120.300 -0.003 0.000 2.361 12 Y HA 0.692 5.242 4.550 -0.000 0.000 0.337 12 Y C -0.885 175.013 175.900 -0.004 0.000 0.965 12 Y CA -0.654 57.444 58.100 -0.004 0.000 1.091 12 Y CB 2.079 40.537 38.460 -0.004 0.000 1.182 12 Y HN 0.888 nan 8.280 nan 0.000 0.450 13 Q N 4.521 124.021 119.800 -0.501 0.000 2.394 13 Q HA 0.307 4.647 4.340 -0.000 0.000 0.259 13 Q C -0.224 175.372 176.000 -0.674 0.000 1.021 13 Q CA 0.026 55.554 55.803 -0.458 0.000 0.805 13 Q CB 1.461 30.080 28.738 -0.198 0.000 1.226 13 Q HN 0.906 nan 8.270 nan 0.000 0.476 14 E N 2.311 122.140 120.200 -0.618 0.000 2.250 14 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 14 E C -0.405 176.077 176.600 -0.197 0.000 0.986 14 E CA 0.291 56.434 56.400 -0.429 0.000 0.849 14 E CB 0.568 30.100 29.700 -0.281 0.000 0.797 14 E HN 0.691 nan 8.360 nan 0.000 0.482 15 D N 1.385 121.690 120.400 -0.159 0.000 2.344 15 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 15 D C -2.248 174.002 176.300 -0.083 0.000 1.134 15 D CA -1.247 52.697 54.000 -0.094 0.000 0.930 15 D CB 0.526 41.282 40.800 -0.073 0.000 1.175 15 D HN -0.039 nan 8.370 nan 0.000 0.437 16 P HA 0.005 nan 4.420 nan 0.000 0.265 16 P C 0.067 177.335 177.300 -0.054 0.000 1.193 16 P CA 0.230 63.299 63.100 -0.053 0.000 0.765 16 P CB 0.750 32.423 31.700 -0.045 0.000 0.823 17 S N 1.442 117.111 115.700 -0.052 0.000 4.098 17 S HA 0.193 4.663 4.470 -0.000 0.000 0.193 17 S C 0.515 175.090 174.600 -0.042 0.000 1.049 17 S CA 0.143 58.315 58.200 -0.046 0.000 1.034 17 S CB -0.516 62.655 63.200 -0.047 0.000 1.380 17 S HN 0.286 nan 8.310 nan 0.000 0.629 18 V N 0.613 120.502 119.914 -0.042 0.000 2.966 18 V HA 0.946 5.066 4.120 -0.000 0.000 0.317 18 V C -0.547 175.515 176.094 -0.054 0.000 1.070 18 V CA -0.799 61.475 62.300 -0.044 0.000 1.008 18 V CB 1.525 33.325 31.823 -0.037 0.000 1.070 18 V HN 0.430 nan 8.190 nan 0.000 0.457 19 V N 2.073 121.944 119.914 -0.071 0.000 2.638 19 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 19 V C -0.339 175.694 176.094 -0.101 0.000 1.052 19 V CA -0.538 61.709 62.300 -0.087 0.000 0.885 19 V CB 1.939 33.696 31.823 -0.109 0.000 0.999 19 V HN 0.790 nan 8.190 nan 0.000 0.424 20 V N 3.580 123.439 119.914 -0.091 0.000 2.333 20 V HA 0.369 4.489 4.120 -0.000 0.000 0.274 20 V C 0.470 176.483 176.094 -0.134 0.000 1.028 20 V CA 0.035 62.280 62.300 -0.092 0.000 0.851 20 V CB 1.501 33.287 31.823 -0.063 0.000 1.000 20 V HN 0.889 nan 8.190 nan 0.000 0.456 21 S N 4.344 119.944 115.700 -0.167 0.000 2.554 21 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 21 S C -0.198 174.232 174.600 -0.283 0.000 1.242 21 S CA -0.568 57.459 58.200 -0.289 0.000 1.051 21 S CB 0.678 63.669 63.200 -0.348 0.000 0.986 21 S HN 0.827 nan 8.310 nan 0.000 0.502 22 N N 3.592 122.052 118.700 -0.400 0.000 2.518 22 N HA 0.450 5.190 4.740 -0.000 0.000 0.254 22 N C -0.850 174.433 175.510 -0.378 0.000 0.979 22 N CA -0.392 52.501 53.050 -0.262 0.000 0.930 22 N CB 0.250 38.649 38.487 -0.146 0.000 1.152 22 N HN 0.433 nan 8.380 nan 0.000 0.505 23 F N 1.888 121.787 119.950 -0.084 0.000 2.496 23 F HA 0.542 5.069 4.527 -0.000 0.000 0.201 23 F C 0.422 176.247 175.800 0.042 0.000 1.140 23 F CA -0.159 57.800 58.000 -0.069 0.000 0.981 23 F CB -0.106 38.703 39.000 -0.317 0.000 1.222 23 F HN 0.338 nan 8.300 nan 0.000 0.653 24 F N -1.756 118.341 119.950 0.246 0.000 2.643 24 F HA 0.555 5.082 4.527 0.000 0.000 0.314 24 F C -1.032 174.826 175.800 0.097 0.000 1.096 24 F CA -1.914 56.160 58.000 0.125 0.000 0.953 24 F CB 0.610 39.670 39.000 0.101 0.000 1.345 24 F HN -0.217 nan 8.300 nan 0.000 0.468 25 K N 1.146 121.705 120.400 0.266 0.000 2.416 25 K HA 0.393 4.713 4.320 -0.000 0.000 0.283 25 K C 0.742 177.458 176.600 0.193 0.000 1.037 25 K CA 0.773 57.149 56.287 0.148 0.000 0.995 25 K CB 0.278 32.851 32.500 0.121 0.000 0.938 25 K HN 1.197 nan 8.250 nan 0.000 0.475 26 G N 1.286 110.120 108.800 0.056 0.000 2.131 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 26 G C 0.130 175.019 174.900 -0.019 0.000 0.990 26 G CA 0.031 45.165 45.100 0.057 0.000 0.671 26 G HN 0.523 nan 8.290 nan 0.000 0.521 27 V N 0.597 120.314 119.914 -0.328 0.000 2.694 27 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 27 V C 0.826 176.748 176.094 -0.286 0.000 1.054 27 V CA 0.521 62.442 62.300 -0.632 0.000 1.161 27 V CB 0.339 31.566 31.823 -0.994 0.000 0.916 27 V HN 0.398 nan 8.190 nan 0.000 0.490 28 R N 4.846 125.222 120.500 -0.206 0.000 2.388 28 R HA 0.581 4.921 4.340 -0.000 0.000 0.314 28 R C -1.375 174.834 176.300 -0.152 0.000 0.959 28 R CA -0.594 55.431 56.100 -0.124 0.000 0.851 28 R CB 1.992 32.268 30.300 -0.041 0.000 1.168 28 R HN 0.588 nan 8.270 nan 0.000 0.472 29 V N 4.935 124.766 119.914 -0.139 0.000 2.370 29 V HA 0.301 4.421 4.120 -0.000 0.000 0.283 29 V C -1.910 174.175 176.094 -0.016 0.000 1.023 29 V CA -2.047 60.201 62.300 -0.087 0.000 0.857 29 V CB 1.451 33.246 31.823 -0.047 0.000 0.985 29 V HN 0.640 nan 8.190 nan 0.000 0.443 30 P HA 0.097 nan 4.420 nan 0.000 0.265 30 P C 0.879 178.192 177.300 0.022 0.000 1.193 30 P CA -0.143 62.956 63.100 -0.001 0.000 0.765 30 P CB 0.664 32.357 31.700 -0.012 0.000 0.823 31 K N 2.823 123.235 120.400 0.019 0.000 2.173 31 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 31 K C 1.162 177.784 176.600 0.035 0.000 1.046 31 K CA 1.934 58.239 56.287 0.029 0.000 0.929 31 K CB -0.069 32.441 32.500 0.017 0.000 0.720 31 K HN 0.592 nan 8.250 nan 0.000 0.453 32 D N -0.247 120.164 120.400 0.017 0.000 2.224 32 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 32 D C 0.072 176.370 176.300 -0.004 0.000 0.965 32 D CA 0.479 54.483 54.000 0.007 0.000 0.852 32 D CB -0.713 40.084 40.800 -0.006 0.000 0.947 32 D HN -0.019 nan 8.370 nan 0.000 0.494 33 T N 1.857 116.404 114.554 -0.013 0.000 2.849 33 T HA 0.038 4.388 4.350 -0.000 0.000 0.289 33 T C 0.109 174.755 174.700 -0.089 0.000 1.010 33 T CA 0.398 62.438 62.100 -0.099 0.000 1.161 33 T CB 0.584 69.377 68.868 -0.126 0.000 0.989 33 T HN 0.154 nan 8.240 nan 0.000 0.523 34 E N 2.095 122.183 120.200 -0.188 0.000 2.166 34 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 34 E C -0.771 175.695 176.600 -0.224 0.000 0.941 34 E CA -0.482 55.866 56.400 -0.086 0.000 0.784 34 E CB 1.138 30.814 29.700 -0.040 0.000 1.115 34 E HN 0.473 nan 8.360 nan 0.000 0.399 35 F N 1.137 121.103 119.950 0.027 0.000 2.556 35 F HA 0.394 4.921 4.527 -0.000 0.000 0.327 35 F C 0.027 175.829 175.800 0.004 0.000 1.059 35 F CA -0.927 57.096 58.000 0.038 0.000 0.953 35 F CB 1.851 40.880 39.000 0.048 0.000 1.227 35 F HN 0.264 nan 8.300 nan 0.000 0.478 36 Q N 1.497 121.412 119.800 0.192 0.000 2.394 36 Q HA 0.646 4.986 4.340 -0.000 0.000 0.273 36 Q C -1.724 174.214 176.000 -0.103 0.000 1.089 36 Q CA -0.757 55.025 55.803 -0.036 0.000 0.812 36 Q CB 2.819 31.471 28.738 -0.144 0.000 1.353 36 Q HN 0.484 nan 8.270 nan 0.000 0.438 37 L N 2.073 123.122 121.223 -0.290 0.000 2.322 37 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 37 L C -1.845 174.772 176.870 -0.421 0.000 1.014 37 L CA -0.361 54.359 54.840 -0.200 0.000 0.815 37 L CB 0.845 42.844 42.059 -0.099 0.000 1.247 37 L HN 0.593 nan 8.230 nan 0.000 0.421 38 Y N 3.627 123.940 120.300 0.022 0.000 2.409 38 Y HA 0.533 5.083 4.550 -0.000 0.000 0.343 38 Y C -0.209 175.695 175.900 0.008 0.000 0.973 38 Y CA -0.678 57.431 58.100 0.015 0.000 1.064 38 Y CB 1.789 40.260 38.460 0.018 0.000 1.207 38 Y HN 0.450 nan 8.280 nan 0.000 0.452 39 K N 3.226 123.705 120.400 0.131 0.000 2.244 39 K HA 0.347 4.667 4.320 -0.000 0.000 0.260 39 K C -0.787 175.856 176.600 0.072 0.000 0.951 39 K CA -0.914 55.418 56.287 0.074 0.000 0.826 39 K CB 1.201 33.722 32.500 0.036 0.000 1.108 39 K HN 0.663 nan 8.250 nan 0.000 0.433 40 K N 3.262 123.693 120.400 0.051 0.000 2.401 40 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 40 K C -0.337 176.282 176.600 0.032 0.000 1.018 40 K CA -0.084 56.225 56.287 0.038 0.000 0.981 40 K CB 0.624 33.139 32.500 0.026 0.000 0.933 40 K HN 0.521 nan 8.250 nan 0.000 0.477 41 R N 3.272 123.790 120.500 0.030 0.000 2.522 41 R HA 0.024 4.364 4.340 -0.000 0.000 0.284 41 R C -0.223 176.091 176.300 0.023 0.000 1.032 41 R CA 0.649 56.765 56.100 0.027 0.000 1.049 41 R CB 0.602 30.916 30.300 0.024 0.000 0.956 41 R HN 0.485 nan 8.270 nan 0.000 0.422 42 K N 2.045 122.460 120.400 0.025 0.000 2.477 42 K HA 0.203 4.523 4.320 -0.000 0.000 0.255 42 K C -1.530 175.090 176.600 0.033 0.000 0.952 42 K CA -0.677 55.623 56.287 0.022 0.000 0.826 42 K CB 2.173 34.681 32.500 0.013 0.000 1.331 42 K HN 0.467 nan 8.250 nan 0.000 0.437 43 Q N 2.143 121.964 119.800 0.035 0.000 2.356 43 Q HA 0.254 4.594 4.340 -0.000 0.000 0.270 43 Q C -1.267 174.758 176.000 0.041 0.000 1.058 43 Q CA -0.783 55.057 55.803 0.062 0.000 0.802 43 Q CB 1.666 30.450 28.738 0.077 0.000 1.303 43 Q HN 0.552 nan 8.270 nan 0.000 0.444 44 D N 2.197 122.625 120.400 0.047 0.000 2.354 44 D HA 0.161 4.801 4.640 -0.000 0.000 0.247 44 D C -0.630 175.593 176.300 -0.128 0.000 1.138 44 D CA 0.038 53.965 54.000 -0.122 0.000 0.958 44 D CB 1.180 41.786 40.800 -0.324 0.000 1.144 44 D HN 0.484 nan 8.370 nan 0.000 0.458 45 Q N 0.625 120.250 119.800 -0.292 0.000 2.312 45 Q HA 0.481 4.821 4.340 -0.000 0.000 0.263 45 Q C -1.044 174.740 176.000 -0.360 0.000 0.995 45 Q CA -0.575 55.138 55.803 -0.150 0.000 0.853 45 Q CB 1.669 30.362 28.738 -0.074 0.000 1.300 45 Q HN 0.298 nan 8.270 nan 0.000 0.448 46 F N 0.214 120.181 119.950 0.028 0.000 2.593 46 F HA 0.589 5.116 4.527 0.000 0.000 0.320 46 F C -0.315 175.500 175.800 0.026 0.000 1.060 46 F CA -1.067 56.949 58.000 0.027 0.000 0.940 46 F CB 1.614 40.629 39.000 0.025 0.000 1.268 46 F HN 0.155 nan 8.300 nan 0.000 0.475 47 V N 2.871 122.925 119.914 0.234 0.000 2.540 47 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 47 V C -1.271 174.920 176.094 0.162 0.000 1.035 47 V CA -0.704 61.689 62.300 0.155 0.000 0.873 47 V CB 2.098 33.981 31.823 0.100 0.000 0.992 47 V HN 0.553 nan 8.190 nan 0.000 0.428 48 L N 5.051 126.353 121.223 0.131 0.000 2.333 48 L HA 0.689 5.029 4.340 -0.000 0.000 0.280 48 L C -0.887 176.076 176.870 0.155 0.000 1.004 48 L CA -0.007 54.900 54.840 0.112 0.000 0.820 48 L CB 1.529 43.620 42.059 0.053 0.000 1.247 48 L HN 0.810 nan 8.230 nan 0.000 0.416 49 H N 3.030 122.133 119.070 0.055 0.000 2.600 49 H HA 0.839 5.395 4.556 -0.000 0.000 0.357 49 H C -0.668 174.699 175.328 0.064 0.000 1.106 49 H CA -0.109 55.980 56.048 0.067 0.000 1.193 49 H CB 1.941 31.738 29.762 0.057 0.000 1.594 49 H HN 0.799 nan 8.280 nan 0.000 0.526 50 G N 2.916 111.390 108.800 -0.544 0.000 2.612 50 G HA2 0.507 4.467 3.960 -0.000 0.000 0.298 50 G HA3 0.507 4.467 3.960 -0.000 0.000 0.298 50 G C -1.409 173.321 174.900 -0.284 0.000 1.336 50 G CA -0.695 44.212 45.100 -0.321 0.000 0.953 50 G HN 0.613 nan 8.290 nan 0.000 0.482 51 E N -0.193 119.963 120.200 -0.074 0.000 2.367 51 E HA 0.410 4.760 4.350 -0.000 0.000 0.273 51 E C -0.702 175.959 176.600 0.102 0.000 0.903 51 E CA -0.835 55.597 56.400 0.054 0.000 0.764 51 E CB 2.413 32.155 29.700 0.070 0.000 1.252 51 E HN 0.377 nan 8.360 nan 0.000 0.446 52 N N 0.102 118.880 118.700 0.130 0.000 3.455 52 N HA 0.121 4.861 4.740 -0.000 0.000 0.358 52 N C 0.350 175.897 175.510 0.062 0.000 1.580 52 N CA -0.226 52.887 53.050 0.106 0.000 0.692 52 N CB 0.836 39.422 38.487 0.166 0.000 1.978 52 N HN 0.543 nan 8.380 nan 0.000 0.651 53 E N 0.692 120.921 120.200 0.048 0.000 2.075 53 E HA 0.030 4.380 4.350 -0.000 0.000 0.190 53 E C 0.957 177.571 176.600 0.022 0.000 0.969 53 E CA 1.066 57.484 56.400 0.030 0.000 0.815 53 E CB 0.139 29.854 29.700 0.024 0.000 0.776 53 E HN 0.384 nan 8.360 nan 0.000 0.457 54 R N -0.051 120.461 120.500 0.020 0.000 2.307 54 R HA 0.410 4.750 4.340 -0.000 0.000 0.200 54 R C 0.346 176.630 176.300 -0.026 0.000 0.893 54 R CA 0.030 56.130 56.100 0.000 0.000 1.042 54 R CB 0.698 30.998 30.300 -0.001 0.000 1.059 54 R HN 0.067 nan 8.270 nan 0.000 0.530 55 L N 0.180 121.386 121.223 -0.028 0.000 2.393 55 L HA 0.436 4.776 4.340 -0.000 0.000 0.260 55 L C -0.743 176.034 176.870 -0.156 0.000 1.002 55 L CA -0.854 53.897 54.840 -0.147 0.000 0.818 55 L CB 2.651 44.532 42.059 -0.297 0.000 1.369 55 L HN -0.147 nan 8.230 nan 0.000 0.412 56 E N 0.949 120.990 120.200 -0.264 0.000 2.199 56 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 56 E C -1.837 174.540 176.600 -0.372 0.000 0.899 56 E CA -0.664 55.633 56.400 -0.172 0.000 0.772 56 E CB 2.315 32.010 29.700 -0.008 0.000 1.155 56 E HN 0.363 nan 8.360 nan 0.000 0.408 57 Y N 1.400 121.602 120.300 -0.163 0.000 2.328 57 Y HA 0.320 4.870 4.550 -0.000 0.000 0.336 57 Y C -0.142 175.700 175.900 -0.096 0.000 0.960 57 Y CA -0.734 57.294 58.100 -0.122 0.000 1.134 57 Y CB 1.509 39.887 38.460 -0.137 0.000 1.166 57 Y HN 0.273 nan 8.280 nan 0.000 0.464 58 D N 2.416 122.881 120.400 0.109 0.000 2.863 58 D HA 0.544 5.184 4.640 -0.000 0.000 0.245 58 D C -0.546 175.811 176.300 0.096 0.000 1.211 58 D CA -0.325 53.758 54.000 0.139 0.000 0.888 58 D CB 2.509 43.404 40.800 0.159 0.000 1.483 58 D HN 0.815 nan 8.370 nan 0.000 0.533 59 G N 1.112 109.969 108.800 0.095 0.000 2.692 59 G HA2 0.621 4.581 3.960 -0.000 0.000 0.291 59 G HA3 0.621 4.581 3.960 -0.000 0.000 0.291 59 G C -1.349 173.596 174.900 0.075 0.000 1.423 59 G CA -0.694 44.447 45.100 0.069 0.000 0.843 59 G HN 0.466 nan 8.290 nan 0.000 0.486 60 E N -1.266 118.972 120.200 0.064 0.000 2.449 60 E HA 0.650 5.000 4.350 -0.000 0.000 0.278 60 E C -0.488 176.156 176.600 0.073 0.000 0.992 60 E CA -0.856 55.591 56.400 0.079 0.000 0.807 60 E CB 1.527 31.267 29.700 0.067 0.000 1.350 60 E HN 0.612 nan 8.360 nan 0.000 0.462 61 T N -1.358 113.259 114.554 0.104 0.000 2.816 61 T HA 0.264 4.614 4.350 -0.000 0.000 0.282 61 T C -0.233 174.515 174.700 0.079 0.000 0.993 61 T CA -0.641 61.522 62.100 0.104 0.000 0.994 61 T CB 0.964 69.937 68.868 0.175 0.000 1.025 61 T HN 0.531 nan 8.240 nan 0.000 0.529 62 D N -0.599 119.848 120.400 0.079 0.000 2.274 62 D HA 0.166 4.806 4.640 -0.000 0.000 0.239 62 D C 1.118 177.461 176.300 0.072 0.000 1.104 62 D CA -0.534 53.506 54.000 0.067 0.000 0.840 62 D CB 1.167 42.006 40.800 0.064 0.000 1.100 62 D HN 0.706 nan 8.370 nan 0.000 0.477 63 E N 2.735 122.967 120.200 0.054 0.000 2.086 63 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 63 E C 1.585 178.213 176.600 0.047 0.000 1.012 63 E CA 1.002 57.429 56.400 0.045 0.000 0.812 63 E CB 0.090 29.808 29.700 0.030 0.000 0.743 63 E HN 0.557 nan 8.360 nan 0.000 0.453 64 L N 0.735 121.985 121.223 0.045 0.000 2.056 64 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 64 L C 2.384 179.286 176.870 0.052 0.000 1.078 64 L CA 2.085 56.950 54.840 0.041 0.000 0.749 64 L CB -0.837 41.243 42.059 0.035 0.000 0.901 64 L HN 0.102 nan 8.230 nan 0.000 0.433 65 T N -1.141 113.458 114.554 0.075 0.000 2.720 65 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 65 T C 1.758 176.523 174.700 0.108 0.000 1.037 65 T CA 1.996 64.160 62.100 0.106 0.000 1.144 65 T CB -0.781 68.186 68.868 0.165 0.000 0.864 65 T HN 0.674 nan 8.240 nan 0.000 0.444 66 T N 0.348 114.969 114.554 0.112 0.000 2.929 66 T HA -0.034 4.316 4.350 -0.000 0.000 0.271 66 T C 1.764 176.504 174.700 0.067 0.000 1.085 66 T CA 0.996 63.162 62.100 0.109 0.000 1.125 66 T CB -0.244 68.690 68.868 0.111 0.000 0.874 66 T HN 0.372 nan 8.240 nan 0.000 0.494 67 K N 0.688 121.117 120.400 0.048 0.000 2.211 67 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 67 K C 2.700 179.310 176.600 0.017 0.000 1.052 67 K CA 1.326 57.631 56.287 0.029 0.000 0.973 67 K CB 0.109 32.623 32.500 0.023 0.000 0.766 67 K HN 0.610 nan 8.250 nan 0.000 0.466 68 T N -1.658 112.904 114.554 0.015 0.000 3.021 68 T HA 0.128 4.478 4.350 -0.000 0.000 0.245 68 T C 0.764 175.445 174.700 -0.032 0.000 1.028 68 T CA 0.018 62.116 62.100 -0.004 0.000 1.139 68 T CB 0.077 68.946 68.868 0.001 0.000 0.884 68 T HN -0.092 nan 8.240 nan 0.000 0.457 69 N N 1.669 120.341 118.700 -0.046 0.000 2.321 69 N HA 0.369 5.109 4.740 -0.000 0.000 0.290 69 N C -1.457 173.964 175.510 -0.149 0.000 1.212 69 N CA -0.616 52.348 53.050 -0.143 0.000 0.767 69 N CB 2.528 40.856 38.487 -0.266 0.000 1.494 69 N HN 0.575 nan 8.380 nan 0.000 0.479 70 Q N 0.524 120.193 119.800 -0.218 0.000 2.365 70 Q HA 0.509 4.849 4.340 -0.000 0.000 0.269 70 Q C -1.433 174.394 176.000 -0.288 0.000 1.061 70 Q CA -0.677 55.045 55.803 -0.136 0.000 0.816 70 Q CB 1.705 30.424 28.738 -0.032 0.000 1.325 70 Q HN 0.498 nan 8.270 nan 0.000 0.446 74 G N 3.374 112.274 108.800 0.166 0.000 2.482 74 G HA2 0.774 4.734 3.960 -0.000 0.000 0.317 74 G HA3 0.774 4.734 3.960 -0.000 0.000 0.317 74 G C -1.429 173.582 174.900 0.185 0.000 1.241 74 G CA -0.728 44.482 45.100 0.184 0.000 0.967 74 G HN 0.620 nan 8.290 nan 0.000 0.482 75 L N 2.141 123.494 121.223 0.216 0.000 2.301 75 L HA 0.322 4.662 4.340 -0.000 0.000 0.278 75 L C -1.007 175.976 176.870 0.189 0.000 1.022 75 L CA -0.912 54.036 54.840 0.179 0.000 0.854 75 L CB 1.149 43.311 42.059 0.172 0.000 1.226 75 L HN 0.575 nan 8.230 nan 0.000 0.429 76 Y N 3.231 123.557 120.300 0.045 0.000 2.342 76 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 76 Y C -0.257 175.658 175.900 0.024 0.000 1.067 76 Y CA -0.726 57.392 58.100 0.030 0.000 1.128 76 Y CB 1.347 39.822 38.460 0.025 0.000 1.200 76 Y HN 0.431 nan 8.280 nan 0.000 0.464 77 D N 6.080 126.129 120.400 -0.585 0.000 2.454 77 D HA 0.165 4.805 4.640 -0.000 0.000 0.225 77 D C 0.339 176.119 176.300 -0.865 0.000 1.081 77 D CA -0.137 53.553 54.000 -0.517 0.000 0.864 77 D CB 1.118 41.765 40.800 -0.255 0.000 1.040 77 D HN 0.780 nan 8.370 nan 0.000 0.517 78 K N 2.021 122.027 120.400 -0.657 0.000 2.059 78 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 78 K C 1.830 178.292 176.600 -0.231 0.000 1.050 78 K CA 1.740 57.799 56.287 -0.380 0.000 0.927 78 K CB 0.195 32.636 32.500 -0.098 0.000 0.714 78 K HN 0.439 nan 8.250 nan 0.000 0.447 79 Q N 0.052 119.745 119.800 -0.178 0.000 1.990 79 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 79 Q C 2.326 178.266 176.000 -0.100 0.000 0.980 79 Q CA 2.064 57.805 55.803 -0.104 0.000 0.832 79 Q CB -0.042 28.649 28.738 -0.077 0.000 0.897 79 Q HN 0.398 nan 8.270 nan 0.000 0.427 80 S N -0.952 114.674 115.700 -0.124 0.000 2.481 80 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 80 S C 1.397 175.951 174.600 -0.076 0.000 0.996 80 S CA 0.506 58.654 58.200 -0.086 0.000 0.942 80 S CB -0.060 63.096 63.200 -0.074 0.000 0.768 80 S HN 0.568 nan 8.310 nan 0.000 0.520 81 G N 1.187 109.906 108.800 -0.136 0.000 2.246 81 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 81 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 81 G C -0.262 174.665 174.900 0.044 0.000 1.055 81 G CA 0.332 45.419 45.100 -0.021 0.000 0.851 81 G HN 0.624 nan 8.290 nan 0.000 0.500 82 K N -0.814 119.563 120.400 -0.039 0.000 2.259 82 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 82 K C -0.440 176.216 176.600 0.094 0.000 0.936 82 K CA -0.962 55.343 56.287 0.031 0.000 0.810 82 K CB 2.577 35.071 32.500 -0.010 0.000 1.143 82 K HN 0.203 nan 8.250 nan 0.000 0.427 83 I N 1.497 122.147 120.570 0.133 0.000 2.608 83 I HA 0.263 4.433 4.170 -0.000 0.000 0.295 83 I C -1.480 174.673 176.117 0.061 0.000 1.049 83 I CA -0.786 60.606 61.300 0.154 0.000 1.063 83 I CB 1.878 39.987 38.000 0.183 0.000 1.248 83 I HN 0.583 nan 8.210 nan 0.000 0.424 84 N N 7.110 125.846 118.700 0.060 0.000 2.479 84 N HA 0.513 5.253 4.740 -0.000 0.000 0.261 84 N C -1.465 173.976 175.510 -0.114 0.000 0.979 84 N CA -0.481 52.544 53.050 -0.041 0.000 0.930 84 N CB 1.486 40.005 38.487 0.052 0.000 1.172 84 N HN 0.355 nan 8.380 nan 0.000 0.499 85 L N 2.469 123.532 121.223 -0.266 0.000 2.325 85 L HA 0.507 4.847 4.340 -0.000 0.000 0.279 85 L C -0.954 175.629 176.870 -0.478 0.000 1.054 85 L CA -0.747 53.968 54.840 -0.207 0.000 0.804 85 L CB 0.606 42.607 42.059 -0.096 0.000 1.200 85 L HN 0.476 nan 8.230 nan 0.000 0.436 86 Y N 1.524 121.838 120.300 0.023 0.000 2.331 86 Y HA 0.370 4.920 4.550 -0.000 0.000 0.326 86 Y C -0.042 175.871 175.900 0.022 0.000 1.020 86 Y CA -0.709 57.401 58.100 0.017 0.000 1.136 86 Y CB 1.494 39.959 38.460 0.008 0.000 1.157 86 Y HN 0.477 nan 8.280 nan 0.000 0.444 87 R N 2.468 123.047 120.500 0.131 0.000 2.537 87 R HA 0.692 5.032 4.340 -0.000 0.000 0.280 87 R C -0.890 175.468 176.300 0.096 0.000 1.058 87 R CA 0.041 56.205 56.100 0.106 0.000 1.057 87 R CB 0.372 30.724 30.300 0.085 0.000 0.973 87 R HN 0.816 nan 8.270 nan 0.000 0.438 88 A N 6.161 129.033 122.820 0.088 0.000 2.422 88 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 88 A C -2.574 175.006 177.584 -0.006 0.000 1.041 88 A CA -1.642 50.400 52.037 0.008 0.000 0.708 88 A CB 1.615 20.618 19.000 0.004 0.000 1.257 88 A HN 0.619 nan 8.150 nan 0.000 0.414 89 P HA 0.375 nan 4.420 nan 0.000 0.275 89 P C -0.692 176.507 177.300 -0.169 0.000 1.228 89 P CA -0.160 62.855 63.100 -0.143 0.000 0.786 89 P CB 1.026 32.456 31.700 -0.451 0.000 0.927 90 V N 3.540 123.341 119.914 -0.188 0.000 2.328 90 V HA 0.186 4.306 4.120 -0.000 0.000 0.278 90 V C 0.236 176.241 176.094 -0.147 0.000 1.021 90 V CA -0.593 61.522 62.300 -0.308 0.000 0.838 90 V CB 1.628 33.007 31.823 -0.740 0.000 0.999 90 V HN 0.268 nan 8.190 nan 0.000 0.447 91 V N 4.713 124.561 119.914 -0.110 0.000 2.398 91 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 91 V C 0.553 176.625 176.094 -0.037 0.000 1.026 91 V CA -0.385 61.891 62.300 -0.041 0.000 0.868 91 V CB 2.329 34.136 31.823 -0.026 0.000 0.982 91 V HN 0.968 nan 8.190 nan 0.000 0.443 92 T N 2.295 116.842 114.554 -0.012 0.000 2.728 92 T HA 0.536 4.886 4.350 -0.000 0.000 0.296 92 T C -0.012 174.696 174.700 0.014 0.000 0.940 92 T CA -0.392 61.705 62.100 -0.005 0.000 1.013 92 T CB 0.761 69.626 68.868 -0.005 0.000 0.912 92 T HN 0.524 nan 8.240 nan 0.000 0.484 93 S N 3.280 118.991 115.700 0.018 0.000 2.621 93 S HA 0.621 5.091 4.470 -0.000 0.000 0.302 93 S C -0.390 174.230 174.600 0.035 0.000 1.093 93 S CA -1.084 57.139 58.200 0.039 0.000 1.017 93 S CB 1.463 64.698 63.200 0.058 0.000 1.077 93 S HN 0.755 nan 8.310 nan 0.000 0.517 94 K N 1.116 121.536 120.400 0.032 0.000 2.316 94 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 94 K C -1.201 175.374 176.600 -0.041 0.000 0.934 94 K CA -0.462 55.826 56.287 0.002 0.000 0.802 94 K CB 1.648 34.147 32.500 -0.001 0.000 1.171 94 K HN 0.480 nan 8.250 nan 0.000 0.426 95 I N 2.212 122.724 120.570 -0.097 0.000 2.404 95 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 95 I C -0.758 175.247 176.117 -0.187 0.000 0.992 95 I CA -1.100 60.051 61.300 -0.249 0.000 1.149 95 I CB 1.758 39.577 38.000 -0.301 0.000 1.315 95 I HN 0.134 nan 8.210 nan 0.000 0.446 96 V N 4.467 124.252 119.914 -0.215 0.000 2.709 96 V HA 0.326 4.446 4.120 -0.000 0.000 0.308 96 V C 0.026 176.038 176.094 -0.138 0.000 1.062 96 V CA -0.647 61.575 62.300 -0.129 0.000 0.901 96 V CB 2.459 34.238 31.823 -0.073 0.000 1.003 96 V HN 0.904 nan 8.190 nan 0.000 0.425 97 S N 4.412 120.055 115.700 -0.094 0.000 2.576 97 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 97 S C -0.212 174.361 174.600 -0.046 0.000 1.339 97 S CA -0.622 57.534 58.200 -0.072 0.000 1.039 97 S CB 0.713 63.883 63.200 -0.050 0.000 0.902 97 S HN 0.822 nan 8.310 nan 0.000 0.516 98 K N 0.000 120.381 120.400 -0.032 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 98 K CB 0.000 32.501 32.500 0.001 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543