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 3e1d_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDKKSARIRR ATRARRKLQE LGATRLVVHR TPRHIYAQVI APNGSEVLVA DATA SEQUENCE ASTVEKAIAE QLKYTGNKDA AAAVGKAVAE RALEKGIKDV SFDRSGFQYH DATA SEQUENCE GRVQALADAA REAGLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.063 55.300 -0.395 0.000 0.988 1 M CB 0.000 32.385 32.600 -0.358 0.000 1.302 2 D N 1.162 121.580 120.400 0.030 0.000 2.305 2 D HA -0.001 4.639 4.640 0.000 0.000 0.206 2 D C 1.593 177.923 176.300 0.051 0.000 0.974 2 D CA 0.725 54.758 54.000 0.055 0.000 0.871 2 D CB 0.402 41.230 40.800 0.046 0.000 0.947 2 D HN 0.154 nan 8.370 nan 0.000 0.516 3 K N 2.069 122.497 120.400 0.047 0.000 2.015 3 K HA -0.211 4.109 4.320 0.000 0.000 0.220 3 K C 1.934 178.558 176.600 0.041 0.000 1.055 3 K CA 1.561 57.872 56.287 0.040 0.000 0.951 3 K CB -0.063 32.464 32.500 0.046 0.000 0.725 3 K HN -0.052 nan 8.250 nan 0.000 0.449 4 K N -1.186 119.247 120.400 0.053 0.000 2.323 4 K HA 0.065 4.385 4.320 0.000 0.000 0.197 4 K C -0.440 176.183 176.600 0.038 0.000 1.043 4 K CA 0.382 56.693 56.287 0.041 0.000 0.997 4 K CB 0.388 32.912 32.500 0.040 0.000 0.807 4 K HN 0.128 nan 8.250 nan 0.000 0.497 5 S N -1.008 114.724 115.700 0.052 0.000 2.614 5 S HA 0.450 4.920 4.470 0.000 0.000 0.275 5 S C 0.034 174.667 174.600 0.053 0.000 1.161 5 S CA -0.441 57.786 58.200 0.045 0.000 0.969 5 S CB 1.678 64.904 63.200 0.043 0.000 1.059 5 S HN 0.213 nan 8.310 nan 0.000 0.482 6 A N 4.241 127.086 122.820 0.040 0.000 2.186 6 A HA 0.031 4.352 4.320 0.000 0.000 0.219 6 A C 1.551 179.163 177.584 0.046 0.000 1.159 6 A CA 1.546 53.607 52.037 0.040 0.000 0.680 6 A CB -0.412 18.604 19.000 0.028 0.000 0.787 6 A HN 1.001 nan 8.150 nan 0.000 0.467 7 R N -2.329 118.200 120.500 0.049 0.000 2.371 7 R HA 0.322 4.662 4.340 0.000 0.000 0.261 7 R C 0.062 176.388 176.300 0.044 0.000 0.768 7 R CA -0.319 55.807 56.100 0.044 0.000 0.992 7 R CB -0.975 29.345 30.300 0.033 0.000 1.687 7 R HN 0.249 nan 8.270 nan 0.000 0.463 8 I N 3.096 123.695 120.570 0.048 0.000 2.741 8 I HA -0.057 4.113 4.170 0.000 0.000 0.288 8 I C 0.681 176.822 176.117 0.039 0.000 1.192 8 I CA 0.699 62.021 61.300 0.037 0.000 1.426 8 I CB 0.395 38.414 38.000 0.031 0.000 1.367 8 I HN 0.463 nan 8.210 nan 0.000 0.563 9 R N 3.914 124.429 120.500 0.025 0.000 4.136 9 R HA -0.319 4.021 4.340 0.000 0.000 0.379 9 R C 1.563 177.889 176.300 0.042 0.000 0.755 9 R CA 2.464 58.580 56.100 0.026 0.000 1.761 9 R CB -1.280 29.028 30.300 0.013 0.000 2.255 9 R HN 0.767 nan 8.270 nan 0.000 0.465 10 R N -0.579 119.952 120.500 0.052 0.000 2.332 10 R HA -0.101 4.239 4.340 0.000 0.000 0.239 10 R C 1.821 178.149 176.300 0.048 0.000 1.160 10 R CA 1.288 57.422 56.100 0.058 0.000 1.020 10 R CB -0.250 30.088 30.300 0.065 0.000 0.859 10 R HN 0.452 nan 8.270 nan 0.000 0.478 11 A N -0.322 122.522 122.820 0.040 0.000 2.208 11 A HA -0.026 4.294 4.320 0.000 0.000 0.209 11 A C 1.673 179.277 177.584 0.032 0.000 1.161 11 A CA 1.280 53.337 52.037 0.034 0.000 0.782 11 A CB 0.027 19.045 19.000 0.029 0.000 0.816 11 A HN 0.428 nan 8.150 nan 0.000 0.477 12 T N -2.552 112.024 114.554 0.036 0.000 3.358 12 T HA 0.031 4.381 4.350 0.000 0.000 0.263 12 T C 1.796 176.524 174.700 0.047 0.000 0.998 12 T CA 0.369 62.491 62.100 0.037 0.000 1.130 12 T CB -0.422 68.465 68.868 0.032 0.000 1.165 12 T HN 0.473 nan 8.240 nan 0.000 0.426 13 R N 2.276 122.808 120.500 0.054 0.000 2.237 13 R HA 0.406 4.746 4.340 0.000 0.000 0.219 13 R C 2.147 178.497 176.300 0.083 0.000 1.080 13 R CA 1.097 57.239 56.100 0.071 0.000 0.995 13 R CB -0.510 29.838 30.300 0.080 0.000 0.875 13 R HN 0.419 nan 8.270 nan 0.000 0.462 14 A N 1.045 123.910 122.820 0.075 0.000 2.267 14 A HA 0.217 4.537 4.320 0.000 0.000 0.213 14 A C 1.275 178.896 177.584 0.063 0.000 1.192 14 A CA -0.167 51.915 52.037 0.075 0.000 0.851 14 A CB 0.201 19.244 19.000 0.073 0.000 0.881 14 A HN 0.279 nan 8.150 nan 0.000 0.494 15 R N -0.598 119.935 120.500 0.055 0.000 2.569 15 R HA 0.093 4.433 4.340 0.000 0.000 0.422 15 R C 0.317 176.642 176.300 0.041 0.000 0.980 15 R CA -0.112 56.015 56.100 0.045 0.000 1.164 15 R CB 0.368 30.693 30.300 0.041 0.000 1.520 15 R HN 0.512 nan 8.270 nan 0.000 0.567 16 R N 0.821 121.348 120.500 0.045 0.000 2.823 16 R HA 0.169 4.509 4.340 0.000 0.000 0.250 16 R C -0.084 176.238 176.300 0.036 0.000 1.332 16 R CA -0.193 55.931 56.100 0.040 0.000 1.259 16 R CB -0.126 30.201 30.300 0.045 0.000 1.225 16 R HN -0.172 nan 8.270 nan 0.000 0.545 17 K N 1.250 121.670 120.400 0.034 0.000 2.447 17 K HA 0.003 4.323 4.320 0.000 0.000 0.281 17 K C 0.069 176.684 176.600 0.025 0.000 1.031 17 K CA 0.146 56.451 56.287 0.030 0.000 1.019 17 K CB 0.577 33.094 32.500 0.028 0.000 0.918 17 K HN 0.361 nan 8.250 nan 0.000 0.476 18 L N 2.708 123.945 121.223 0.023 0.000 2.664 18 L HA 0.074 4.415 4.340 0.000 0.000 0.198 18 L C 1.779 178.659 176.870 0.017 0.000 1.057 18 L CA 0.272 55.124 54.840 0.020 0.000 0.871 18 L CB 0.204 42.276 42.059 0.020 0.000 1.364 18 L HN 0.773 nan 8.230 nan 0.000 0.483 19 Q N -1.009 118.802 119.800 0.017 0.000 2.399 19 Q HA -0.088 4.252 4.340 0.000 0.000 0.181 19 Q C 1.219 177.229 176.000 0.016 0.000 0.699 19 Q CA 0.423 56.235 55.803 0.015 0.000 0.910 19 Q CB 0.225 28.971 28.738 0.013 0.000 1.256 19 Q HN 0.199 nan 8.270 nan 0.000 0.414 20 E N 2.708 122.919 120.200 0.018 0.000 2.396 20 E HA -0.232 4.118 4.350 0.000 0.000 0.209 20 E C 1.146 177.758 176.600 0.020 0.000 1.056 20 E CA 1.832 58.244 56.400 0.020 0.000 0.851 20 E CB -1.136 28.579 29.700 0.024 0.000 0.754 20 E HN 0.721 nan 8.360 nan 0.000 0.504 21 L N -4.542 116.693 121.223 0.019 0.000 4.312 21 L HA -0.178 4.162 4.340 0.000 0.000 0.427 21 L C 0.290 177.171 176.870 0.018 0.000 1.149 21 L CA 1.554 56.405 54.840 0.018 0.000 0.978 21 L CB -2.277 39.791 42.059 0.015 0.000 1.963 21 L HN 0.668 nan 8.230 nan 0.000 0.970 22 G N -3.009 105.804 108.800 0.021 0.000 2.327 22 G HA2 0.823 4.783 3.960 0.000 0.000 0.291 22 G HA3 0.823 4.783 3.960 0.000 0.000 0.291 22 G C -1.262 173.653 174.900 0.026 0.000 1.290 22 G CA -0.161 44.953 45.100 0.023 0.000 0.857 22 G HN 1.799 nan 8.290 nan 0.000 0.520 23 A N -1.256 121.579 122.820 0.026 0.000 2.610 23 A HA 0.874 5.194 4.320 0.000 0.000 0.291 23 A C 0.164 177.759 177.584 0.018 0.000 1.086 23 A CA 0.528 52.583 52.037 0.029 0.000 0.677 23 A CB 1.188 20.217 19.000 0.048 0.000 1.278 23 A HN 2.223 nan 8.150 nan 0.000 0.414 24 T N -1.298 113.263 114.554 0.013 0.000 3.591 24 T HA 0.274 4.624 4.350 0.000 0.000 0.232 24 T C 0.372 175.068 174.700 -0.005 0.000 1.116 24 T CA -0.193 61.906 62.100 -0.001 0.000 1.063 24 T CB -0.576 68.286 68.868 -0.010 0.000 1.227 24 T HN 0.516 nan 8.240 nan 0.000 0.685 25 R N 1.358 121.857 120.500 -0.002 0.000 3.907 25 R HA 0.416 4.756 4.340 0.000 0.000 0.241 25 R C 1.306 177.588 176.300 -0.031 0.000 1.784 25 R CA -0.492 55.605 56.100 -0.005 0.000 1.509 25 R CB -1.854 28.455 30.300 0.015 0.000 1.275 25 R HN 0.738 nan 8.270 nan 0.000 0.642 26 L N -2.284 118.913 121.223 -0.043 0.000 5.337 26 L HA -0.516 3.824 4.340 0.000 0.000 0.446 26 L C 1.091 177.936 176.870 -0.042 0.000 1.007 26 L CA 1.056 55.863 54.840 -0.056 0.000 1.109 26 L CB -1.448 40.557 42.059 -0.090 0.000 1.666 26 L HN 0.336 nan 8.230 nan 0.000 0.714 27 V N -3.246 116.655 119.914 -0.021 0.000 0.595 27 V HA -0.438 3.682 4.120 0.000 0.000 0.092 27 V C 1.128 177.265 176.094 0.072 0.000 1.786 27 V CA 2.056 64.366 62.300 0.017 0.000 3.384 27 V CB -1.236 30.563 31.823 -0.039 0.000 0.670 27 V HN 0.962 nan 8.190 nan 0.000 0.691 28 V N 2.485 122.437 119.914 0.063 0.000 5.239 28 V HA -0.261 3.859 4.120 0.000 0.000 0.368 28 V C -0.057 176.094 176.094 0.094 0.000 0.692 28 V CA 2.170 64.504 62.300 0.057 0.000 1.396 28 V CB -0.822 30.999 31.823 -0.003 0.000 1.652 28 V HN 1.280 nan 8.190 nan 0.000 0.463 29 H N 5.736 124.805 119.070 -0.002 0.000 2.852 29 H HA 0.628 5.184 4.556 0.000 0.000 0.274 29 H C 0.166 175.424 175.328 -0.117 0.000 1.321 29 H CA -0.389 55.610 56.048 -0.082 0.000 1.582 29 H CB 0.471 30.175 29.762 -0.096 0.000 1.699 29 H HN 0.951 nan 8.280 nan 0.000 0.546 30 R N 1.280 121.772 120.500 -0.014 0.000 2.553 30 R HA 0.564 4.904 4.340 0.000 0.000 0.263 30 R C -0.239 176.048 176.300 -0.023 0.000 1.066 30 R CA -0.223 55.862 56.100 -0.026 0.000 1.135 30 R CB 0.920 31.200 30.300 -0.033 0.000 1.148 30 R HN 0.383 nan 8.270 nan 0.000 0.558 31 T N -2.936 111.620 114.554 0.003 0.000 2.807 31 T HA 0.464 4.815 4.350 0.000 0.000 0.277 31 T C -1.774 172.935 174.700 0.015 0.000 1.006 31 T CA -1.929 60.177 62.100 0.010 0.000 1.006 31 T CB 1.267 70.160 68.868 0.042 0.000 1.274 31 T HN 0.453 nan 8.240 nan 0.000 0.569 32 P HA 0.002 nan 4.420 nan 0.000 0.222 32 P C 0.894 178.217 177.300 0.039 0.000 1.142 32 P CA 0.991 64.104 63.100 0.022 0.000 0.788 32 P CB -0.031 31.677 31.700 0.014 0.000 0.767 33 R N -4.029 116.507 120.500 0.058 0.000 2.504 33 R HA 0.205 4.545 4.340 0.000 0.000 0.341 33 R C 0.408 176.799 176.300 0.151 0.000 0.905 33 R CA -0.285 55.863 56.100 0.079 0.000 1.133 33 R CB -0.008 30.321 30.300 0.050 0.000 1.704 33 R HN 0.217 nan 8.270 nan 0.000 0.503 34 H N -0.210 118.874 119.070 0.023 0.000 2.855 34 H HA 0.488 5.044 4.556 0.000 0.000 0.363 34 H C -0.095 175.264 175.328 0.053 0.000 1.185 34 H CA -0.736 55.335 56.048 0.038 0.000 1.174 34 H CB 2.444 32.223 29.762 0.028 0.000 1.857 34 H HN -0.017 nan 8.280 nan 0.000 0.565 35 I N 0.380 120.722 120.570 -0.380 0.000 4.046 35 I HA -0.051 4.119 4.170 0.000 0.000 0.285 35 I C 0.578 176.568 176.117 -0.212 0.000 1.183 35 I CA -0.050 61.123 61.300 -0.211 0.000 1.337 35 I CB 0.548 38.514 38.000 -0.057 0.000 1.478 35 I HN 0.743 nan 8.210 nan 0.000 0.452 36 Y N 1.558 121.532 120.300 -0.543 0.000 4.885 36 Y HA -0.364 4.186 4.550 0.000 0.000 0.251 36 Y C 0.816 176.642 175.900 -0.123 0.000 0.969 36 Y CA 0.078 57.998 58.100 -0.300 0.000 1.930 36 Y CB -0.848 37.478 38.460 -0.224 0.000 1.403 36 Y HN 0.283 nan 8.280 nan 0.000 0.507 37 A N 1.755 124.552 122.820 -0.039 0.000 2.404 37 A HA 0.534 4.854 4.320 0.000 0.000 0.273 37 A C -0.027 177.514 177.584 -0.071 0.000 1.144 37 A CA 0.382 52.391 52.037 -0.047 0.000 0.806 37 A CB 0.358 19.343 19.000 -0.025 0.000 1.080 37 A HN 0.532 nan 8.150 nan 0.000 0.509 38 Q N 0.970 120.717 119.800 -0.088 0.000 2.456 38 Q HA 0.429 4.769 4.340 0.000 0.000 0.284 38 Q C -1.064 174.899 176.000 -0.062 0.000 1.061 38 Q CA -0.958 54.798 55.803 -0.078 0.000 0.799 38 Q CB 2.399 31.073 28.738 -0.107 0.000 1.445 38 Q HN 0.462 nan 8.270 nan 0.000 0.411 39 V N 2.526 122.411 119.914 -0.047 0.000 2.400 39 V HA 0.020 4.140 4.120 0.000 0.000 0.263 39 V C 0.084 176.152 176.094 -0.043 0.000 1.026 39 V CA 0.581 62.858 62.300 -0.039 0.000 1.077 39 V CB -0.697 31.107 31.823 -0.031 0.000 1.054 39 V HN 0.559 nan 8.190 nan 0.000 0.477 40 I N 4.573 125.118 120.570 -0.042 0.000 2.713 40 I HA 0.650 4.820 4.170 0.000 0.000 0.300 40 I C 0.892 176.994 176.117 -0.024 0.000 1.009 40 I CA -0.099 61.178 61.300 -0.039 0.000 1.305 40 I CB 1.384 39.361 38.000 -0.039 0.000 1.430 40 I HN 0.623 nan 8.210 nan 0.000 0.546 41 A N 7.214 130.021 122.820 -0.020 0.000 2.296 41 A HA 0.562 4.882 4.320 0.000 0.000 0.264 41 A C -2.384 175.197 177.584 -0.006 0.000 1.097 41 A CA -1.152 50.877 52.037 -0.012 0.000 0.811 41 A CB -0.561 18.432 19.000 -0.011 0.000 1.072 41 A HN 0.561 nan 8.150 nan 0.000 0.495 42 P HA 0.100 nan 4.420 nan 0.000 0.275 42 P C -0.712 176.592 177.300 0.006 0.000 1.266 42 P CA -0.509 62.595 63.100 0.005 0.000 0.793 42 P CB 0.201 31.906 31.700 0.008 0.000 1.074 43 N N -1.136 117.570 118.700 0.010 0.000 2.441 43 N HA 0.292 5.033 4.740 0.000 0.000 0.251 43 N C 1.271 176.786 175.510 0.009 0.000 1.242 43 N CA 1.089 54.146 53.050 0.011 0.000 0.898 43 N CB -0.388 38.108 38.487 0.014 0.000 1.100 43 N HN 0.772 nan 8.380 nan 0.000 0.443 44 G N -0.460 108.344 108.800 0.008 0.000 2.168 44 G HA2 -0.318 3.642 3.960 0.000 0.000 0.263 44 G HA3 -0.318 3.642 3.960 0.000 0.000 0.263 44 G C 0.527 175.429 174.900 0.004 0.000 0.977 44 G CA 0.656 45.760 45.100 0.006 0.000 0.659 44 G HN 0.623 nan 8.290 nan 0.000 0.533 45 S N -0.582 115.119 115.700 0.003 0.000 2.927 45 S HA 0.148 4.618 4.470 0.000 0.000 0.246 45 S C 1.526 176.124 174.600 -0.002 0.000 0.907 45 S CA 0.894 59.094 58.200 -0.000 0.000 1.326 45 S CB -0.119 63.081 63.200 -0.001 0.000 1.216 45 S HN 0.604 nan 8.310 nan 0.000 0.652 46 E N 1.608 121.808 120.200 0.000 0.000 2.418 46 E HA -0.030 4.320 4.350 0.000 0.000 0.197 46 E C 1.626 178.223 176.600 -0.005 0.000 1.026 46 E CA 1.271 57.670 56.400 -0.002 0.000 0.862 46 E CB -0.745 28.958 29.700 0.005 0.000 0.799 46 E HN 0.574 nan 8.360 nan 0.000 0.518 47 V N -0.514 119.399 119.914 -0.003 0.000 3.186 47 V HA -0.003 4.117 4.120 0.000 0.000 0.270 47 V C 1.356 177.443 176.094 -0.011 0.000 1.149 47 V CA 0.589 62.887 62.300 -0.004 0.000 1.160 47 V CB -1.037 30.786 31.823 -0.001 0.000 0.758 47 V HN 0.104 nan 8.190 nan 0.000 0.516 48 L N 3.152 124.365 121.223 -0.017 0.000 2.334 48 L HA 0.487 4.827 4.340 0.000 0.000 0.286 48 L C 0.036 176.881 176.870 -0.042 0.000 1.108 48 L CA -0.331 54.494 54.840 -0.025 0.000 0.875 48 L CB 0.823 42.870 42.059 -0.020 0.000 1.246 48 L HN 0.312 nan 8.230 nan 0.000 0.439 49 V N 0.115 119.996 119.914 -0.054 0.000 3.267 49 V HA 0.898 5.018 4.120 0.000 0.000 0.317 49 V C 0.381 176.436 176.094 -0.065 0.000 1.131 49 V CA 0.150 62.399 62.300 -0.085 0.000 1.031 49 V CB 1.710 33.453 31.823 -0.133 0.000 1.159 49 V HN 0.624 nan 8.190 nan 0.000 0.454 50 A N 0.105 122.881 122.820 -0.073 0.000 1.921 50 A HA 0.834 5.154 4.320 0.000 0.000 0.202 50 A C 1.619 179.176 177.584 -0.044 0.000 1.721 50 A CA 0.995 53.002 52.037 -0.051 0.000 1.025 50 A CB -0.169 18.804 19.000 -0.044 0.000 1.060 50 A HN 1.737 nan 8.150 nan 0.000 0.535 51 A N -1.641 121.146 122.820 -0.054 0.000 2.340 51 A HA 0.478 4.798 4.320 0.000 0.000 0.213 51 A C 1.551 179.119 177.584 -0.028 0.000 1.299 51 A CA 1.385 53.401 52.037 -0.034 0.000 0.994 51 A CB -0.307 18.681 19.000 -0.020 0.000 1.132 51 A HN 0.559 nan 8.150 nan 0.000 0.519 52 S N 0.276 115.920 115.700 -0.094 0.000 2.521 52 S HA -0.392 4.078 4.470 0.000 0.000 0.517 52 S C 1.984 176.649 174.600 0.109 0.000 0.973 52 S CA 3.296 61.418 58.200 -0.131 0.000 3.182 52 S CB -1.546 61.525 63.200 -0.215 0.000 2.244 52 S HN 1.294 nan 8.310 nan 0.000 0.529 53 T N -0.042 114.631 114.554 0.199 0.000 3.113 53 T HA 0.241 4.591 4.350 0.000 0.000 0.263 53 T C 1.391 176.201 174.700 0.183 0.000 1.143 53 T CA 1.162 63.435 62.100 0.289 0.000 1.090 53 T CB 0.040 68.984 68.868 0.127 0.000 0.922 53 T HN 0.819 nan 8.240 nan 0.000 0.521 54 V N 1.898 121.874 119.914 0.104 0.000 1.573 54 V HA -0.425 3.695 4.120 0.000 0.000 0.031 54 V C 1.925 178.029 176.094 0.015 0.000 0.883 54 V CA 2.709 65.042 62.300 0.056 0.000 1.770 54 V CB -1.402 30.467 31.823 0.078 0.000 1.731 54 V HN 0.929 nan 8.190 nan 0.000 0.784 55 E N -0.696 119.510 120.200 0.011 0.000 2.515 55 E HA -0.189 4.161 4.350 0.000 0.000 0.201 55 E C 1.691 178.270 176.600 -0.035 0.000 1.071 55 E CA 1.440 57.824 56.400 -0.027 0.000 0.880 55 E CB -0.115 29.564 29.700 -0.036 0.000 0.828 55 E HN 0.715 nan 8.360 nan 0.000 0.540 56 K N -0.799 119.587 120.400 -0.022 0.000 2.554 56 K HA 0.278 4.598 4.320 0.000 0.000 0.211 56 K C 1.459 178.047 176.600 -0.019 0.000 1.226 56 K CA 0.519 56.792 56.287 -0.024 0.000 1.025 56 K CB 0.588 33.077 32.500 -0.020 0.000 1.021 56 K HN 0.108 nan 8.250 nan 0.000 0.600 57 A N 1.032 123.844 122.820 -0.013 0.000 2.014 57 A HA 0.010 4.330 4.320 0.000 0.000 0.218 57 A C 1.763 179.338 177.584 -0.015 0.000 1.163 57 A CA 1.205 53.236 52.037 -0.011 0.000 0.652 57 A CB -0.304 18.694 19.000 -0.004 0.000 0.808 57 A HN 0.446 nan 8.150 nan 0.000 0.449 58 I N -6.274 114.282 120.570 -0.024 0.000 4.399 58 I HA 0.628 4.798 4.170 0.000 0.000 0.301 58 I C 0.668 176.754 176.117 -0.052 0.000 1.198 58 I CA 0.267 61.549 61.300 -0.029 0.000 1.315 58 I CB 0.428 38.418 38.000 -0.016 0.000 1.452 58 I HN 0.128 nan 8.210 nan 0.000 0.457 59 A N 2.122 124.891 122.820 -0.086 0.000 2.556 59 A HA 0.499 4.819 4.320 0.000 0.000 0.294 59 A C -0.785 176.736 177.584 -0.105 0.000 1.091 59 A CA -0.569 51.401 52.037 -0.112 0.000 0.704 59 A CB 0.859 19.743 19.000 -0.193 0.000 1.300 59 A HN 0.353 nan 8.150 nan 0.000 0.406 60 E N 1.123 121.270 120.200 -0.087 0.000 2.752 60 E HA 0.023 4.373 4.350 0.000 0.000 0.241 60 E C -0.609 175.942 176.600 -0.083 0.000 1.016 60 E CA 0.635 56.992 56.400 -0.072 0.000 0.952 60 E CB -0.146 29.521 29.700 -0.055 0.000 0.921 60 E HN 0.554 nan 8.360 nan 0.000 0.515 61 Q N 1.065 120.825 119.800 -0.067 0.000 2.357 61 Q HA -0.242 4.098 4.340 0.000 0.000 0.233 61 Q C -0.030 175.920 176.000 -0.083 0.000 0.868 61 Q CA 1.171 56.936 55.803 -0.064 0.000 1.272 61 Q CB -1.821 26.888 28.738 -0.048 0.000 1.757 61 Q HN 0.752 nan 8.270 nan 0.000 0.567 62 L N -0.728 120.416 121.223 -0.132 0.000 3.271 62 L HA -0.286 4.054 4.340 0.000 0.000 0.625 62 L C 1.248 177.938 176.870 -0.299 0.000 1.016 62 L CA 1.726 56.417 54.840 -0.247 0.000 1.256 62 L CB -0.173 41.802 42.059 -0.140 0.000 1.457 62 L HN 0.513 nan 8.230 nan 0.000 0.754 63 K N 3.239 123.413 120.400 -0.377 0.000 2.515 63 K HA -0.102 4.218 4.320 0.000 0.000 0.196 63 K C 0.163 176.728 176.600 -0.058 0.000 1.038 63 K CA 0.626 56.799 56.287 -0.190 0.000 0.967 63 K CB -0.202 32.212 32.500 -0.143 0.000 0.780 63 K HN 0.665 nan 8.250 nan 0.000 0.483 64 Y N 3.067 123.375 120.300 0.014 0.000 2.511 64 Y HA -0.028 4.522 4.550 0.000 0.000 0.332 64 Y C 1.233 177.141 175.900 0.015 0.000 1.177 64 Y CA -0.657 57.452 58.100 0.015 0.000 1.422 64 Y CB 0.420 38.892 38.460 0.019 0.000 1.271 64 Y HN 0.035 nan 8.280 nan 0.000 0.550 65 T N 0.255 114.913 114.554 0.173 0.000 2.849 65 T HA 0.591 4.941 4.350 0.000 0.000 0.284 65 T C 0.745 175.497 174.700 0.086 0.000 1.004 65 T CA -0.153 62.006 62.100 0.098 0.000 1.021 65 T CB 1.222 70.130 68.868 0.066 0.000 1.013 65 T HN 1.228 nan 8.240 nan 0.000 0.527 66 G N 1.372 110.209 108.800 0.062 0.000 2.593 66 G HA2 -0.175 3.785 3.960 0.000 0.000 0.237 66 G HA3 -0.175 3.785 3.960 0.000 0.000 0.237 66 G C -0.202 174.733 174.900 0.058 0.000 1.312 66 G CA 0.042 45.172 45.100 0.049 0.000 0.896 66 G HN 1.205 nan 8.290 nan 0.000 0.574 67 N N 0.476 119.205 118.700 0.049 0.000 2.651 67 N HA 0.326 5.066 4.740 0.000 0.000 0.277 67 N C -0.470 175.065 175.510 0.041 0.000 1.787 67 N CA -0.073 53.008 53.050 0.051 0.000 0.818 67 N CB 0.103 38.617 38.487 0.045 0.000 1.316 67 N HN 0.710 nan 8.380 nan 0.000 0.503 68 K N -0.642 119.779 120.400 0.034 0.000 2.433 68 K HA 0.273 4.593 4.320 0.000 0.000 0.252 68 K C 0.481 177.084 176.600 0.006 0.000 1.015 68 K CA -0.748 55.551 56.287 0.019 0.000 0.860 68 K CB 1.548 34.054 32.500 0.009 0.000 1.359 68 K HN 0.094 nan 8.250 nan 0.000 0.452 69 D N 0.705 121.107 120.400 0.003 0.000 2.263 69 D HA -0.168 4.472 4.640 0.000 0.000 0.208 69 D C 1.288 177.568 176.300 -0.034 0.000 0.971 69 D CA 1.043 55.042 54.000 -0.001 0.000 0.867 69 D CB -0.174 40.630 40.800 0.007 0.000 0.929 69 D HN 0.526 nan 8.370 nan 0.000 0.492 70 A N 1.309 124.089 122.820 -0.066 0.000 1.986 70 A HA -0.006 4.314 4.320 0.000 0.000 0.220 70 A C 2.461 179.903 177.584 -0.237 0.000 1.171 70 A CA 2.151 54.105 52.037 -0.138 0.000 0.640 70 A CB -0.701 18.210 19.000 -0.148 0.000 0.811 70 A HN 0.404 nan 8.150 nan 0.000 0.451 71 A N -0.855 121.872 122.820 -0.155 0.000 2.067 71 A HA 0.370 4.690 4.320 0.000 0.000 0.217 71 A C 2.294 179.902 177.584 0.041 0.000 1.156 71 A CA 1.500 53.504 52.037 -0.055 0.000 0.683 71 A CB -0.543 18.517 19.000 0.099 0.000 0.808 71 A HN 0.928 nan 8.150 nan 0.000 0.455 72 A N -0.647 122.181 122.820 0.014 0.000 1.984 72 A HA 0.463 4.783 4.320 0.000 0.000 0.214 72 A C 2.094 179.699 177.584 0.035 0.000 1.173 72 A CA 1.238 53.298 52.037 0.037 0.000 0.673 72 A CB -0.426 18.589 19.000 0.026 0.000 0.830 72 A HN 0.929 nan 8.150 nan 0.000 0.453 73 A N 0.021 122.855 122.820 0.023 0.000 2.308 73 A HA 0.358 4.678 4.320 0.000 0.000 0.217 73 A C 1.855 179.456 177.584 0.029 0.000 1.216 73 A CA 0.751 52.798 52.037 0.017 0.000 0.864 73 A CB -0.781 18.221 19.000 0.005 0.000 0.902 73 A HN 0.910 nan 8.150 nan 0.000 0.499 74 V N -2.025 117.925 119.914 0.060 0.000 2.469 74 V HA -0.160 3.960 4.120 0.000 0.000 0.251 74 V C 2.198 178.317 176.094 0.042 0.000 1.064 74 V CA 2.108 64.454 62.300 0.075 0.000 1.066 74 V CB -1.673 30.236 31.823 0.144 0.000 0.667 74 V HN 0.367 nan 8.190 nan 0.000 0.461 75 G N -0.316 108.498 108.800 0.024 0.000 2.471 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 75 G C 1.505 176.397 174.900 -0.014 0.000 1.125 75 G CA 0.861 45.960 45.100 -0.001 0.000 0.775 75 G HN 0.595 nan 8.290 nan 0.000 0.548 76 K N 0.535 120.930 120.400 -0.010 0.000 1.971 76 K HA -0.087 4.233 4.320 0.000 0.000 0.221 76 K C 2.870 179.466 176.600 -0.006 0.000 1.050 76 K CA 1.470 57.750 56.287 -0.012 0.000 0.967 76 K CB -0.456 32.038 32.500 -0.010 0.000 0.733 76 K HN 0.157 nan 8.250 nan 0.000 0.445 77 A N 0.759 123.581 122.820 0.003 0.000 1.927 77 A HA -0.185 4.135 4.320 0.000 0.000 0.220 77 A C 2.289 179.874 177.584 0.003 0.000 1.185 77 A CA 2.103 54.143 52.037 0.005 0.000 0.639 77 A CB -0.958 18.051 19.000 0.015 0.000 0.820 77 A HN 0.342 nan 8.150 nan 0.000 0.451 78 V N -0.471 119.445 119.914 0.004 0.000 2.270 78 V HA -0.120 4.000 4.120 0.000 0.000 0.245 78 V C 2.835 178.922 176.094 -0.011 0.000 1.043 78 V CA 2.367 64.666 62.300 -0.002 0.000 1.014 78 V CB -0.791 31.032 31.823 0.000 0.000 0.645 78 V HN 0.621 nan 8.190 nan 0.000 0.447 79 A N -0.642 122.167 122.820 -0.018 0.000 1.933 79 A HA -0.234 4.087 4.320 0.000 0.000 0.218 79 A C 1.938 179.510 177.584 -0.020 0.000 1.175 79 A CA 1.792 53.814 52.037 -0.025 0.000 0.628 79 A CB -0.641 18.337 19.000 -0.036 0.000 0.814 79 A HN 0.718 nan 8.150 nan 0.000 0.444 80 E N -0.750 119.440 120.200 -0.017 0.000 2.463 80 E HA -0.180 4.170 4.350 0.000 0.000 0.201 80 E C 1.943 178.537 176.600 -0.011 0.000 1.045 80 E CA 0.628 57.020 56.400 -0.014 0.000 0.872 80 E CB -0.058 29.634 29.700 -0.013 0.000 0.797 80 E HN 0.445 nan 8.360 nan 0.000 0.538 81 R N 0.423 120.918 120.500 -0.010 0.000 2.066 81 R HA 0.055 4.395 4.340 0.000 0.000 0.224 81 R C 2.152 178.446 176.300 -0.010 0.000 1.122 81 R CA 1.249 57.345 56.100 -0.008 0.000 0.974 81 R CB -0.530 29.767 30.300 -0.006 0.000 0.871 81 R HN 0.111 nan 8.270 nan 0.000 0.435 82 A N 0.205 123.017 122.820 -0.012 0.000 1.929 82 A HA 0.020 4.340 4.320 0.000 0.000 0.216 82 A C 1.376 178.952 177.584 -0.014 0.000 1.176 82 A CA 1.007 53.035 52.037 -0.014 0.000 0.628 82 A CB -0.167 18.823 19.000 -0.017 0.000 0.816 82 A HN 0.204 nan 8.150 nan 0.000 0.444 83 L N 0.817 122.031 121.223 -0.015 0.000 3.094 83 L HA 0.096 4.436 4.340 0.000 0.000 0.254 83 L C 1.832 178.694 176.870 -0.013 0.000 1.298 83 L CA -0.108 54.723 54.840 -0.015 0.000 1.050 83 L CB 0.219 42.266 42.059 -0.020 0.000 1.420 83 L HN 0.520 nan 8.230 nan 0.000 0.548 84 E N 1.426 121.619 120.200 -0.011 0.000 2.114 84 E HA -0.334 4.016 4.350 0.000 0.000 0.199 84 E C 1.629 178.224 176.600 -0.009 0.000 1.008 84 E CA 1.793 58.187 56.400 -0.009 0.000 0.810 84 E CB -0.035 29.660 29.700 -0.007 0.000 0.739 84 E HN 0.508 nan 8.360 nan 0.000 0.456 85 K N 0.504 120.900 120.400 -0.008 0.000 2.228 85 K HA 0.014 4.334 4.320 0.000 0.000 0.202 85 K C 2.009 178.604 176.600 -0.008 0.000 1.051 85 K CA 0.983 57.266 56.287 -0.007 0.000 0.960 85 K CB -0.279 32.218 32.500 -0.005 0.000 0.743 85 K HN 0.241 nan 8.250 nan 0.000 0.458 86 G N 1.509 110.303 108.800 -0.010 0.000 2.920 86 G HA2 -0.041 3.919 3.960 0.000 0.000 0.208 86 G HA3 -0.041 3.919 3.960 0.000 0.000 0.208 86 G C 1.264 176.155 174.900 -0.016 0.000 1.159 86 G CA 0.195 45.288 45.100 -0.012 0.000 0.784 86 G HN 0.471 nan 8.290 nan 0.000 0.535 87 I N -2.037 118.522 120.570 -0.017 0.000 2.567 87 I HA 0.049 4.219 4.170 0.000 0.000 0.257 87 I C 1.782 177.881 176.117 -0.030 0.000 1.184 87 I CA 0.945 62.231 61.300 -0.023 0.000 1.451 87 I CB -0.098 37.890 38.000 -0.021 0.000 1.089 87 I HN -0.104 nan 8.210 nan 0.000 0.441 88 K N 1.867 122.252 120.400 -0.025 0.000 2.687 88 K HA 0.019 4.340 4.320 0.000 0.000 0.197 88 K C -0.316 176.262 176.600 -0.037 0.000 1.018 88 K CA 0.421 56.693 56.287 -0.026 0.000 1.035 88 K CB -0.474 32.018 32.500 -0.012 0.000 0.834 88 K HN 0.601 nan 8.250 nan 0.000 0.496 89 D N -0.792 119.577 120.400 -0.051 0.000 2.636 89 D HA 0.143 4.783 4.640 0.000 0.000 0.275 89 D C -0.656 175.577 176.300 -0.112 0.000 1.130 89 D CA -0.640 53.320 54.000 -0.068 0.000 1.031 89 D CB 2.165 42.945 40.800 -0.032 0.000 1.451 89 D HN -0.331 nan 8.370 nan 0.000 0.505 90 V N 1.681 121.518 119.914 -0.129 0.000 2.223 90 V HA 0.038 4.158 4.120 0.000 0.000 0.249 90 V C 0.428 176.522 176.094 -0.001 0.000 1.233 90 V CA -0.043 62.170 62.300 -0.144 0.000 1.131 90 V CB -0.129 31.573 31.823 -0.201 0.000 1.298 90 V HN 0.358 nan 8.190 nan 0.000 0.498 91 S N 5.537 121.233 115.700 -0.007 0.000 3.944 91 S HA 0.216 4.686 4.470 0.000 0.000 0.215 91 S C -0.334 174.296 174.600 0.051 0.000 1.220 91 S CA 0.057 58.267 58.200 0.016 0.000 0.950 91 S CB -0.769 62.421 63.200 -0.017 0.000 1.615 91 S HN 0.578 nan 8.310 nan 0.000 0.466 92 F N 1.624 121.545 119.950 -0.048 0.000 2.594 92 F HA 0.505 5.032 4.527 0.000 0.000 0.335 92 F C 0.069 175.858 175.800 -0.018 0.000 1.058 92 F CA -1.729 56.245 58.000 -0.042 0.000 0.981 92 F CB 1.003 39.974 39.000 -0.048 0.000 1.289 92 F HN 0.193 nan 8.300 nan 0.000 0.490 93 D N 1.889 121.387 120.400 -1.505 0.000 2.399 93 D HA 0.103 4.743 4.640 0.000 0.000 0.241 93 D C 1.171 177.238 176.300 -0.388 0.000 1.133 93 D CA 0.325 53.860 54.000 -0.774 0.000 0.890 93 D CB 0.956 41.277 40.800 -0.799 0.000 1.201 93 D HN 0.618 nan 8.370 nan 0.000 0.432 94 R N 1.165 121.584 120.500 -0.134 0.000 2.303 94 R HA -0.103 4.237 4.340 0.000 0.000 0.225 94 R C -0.013 176.318 176.300 0.053 0.000 1.114 94 R CA 0.863 56.960 56.100 -0.005 0.000 1.007 94 R CB -0.221 30.087 30.300 0.013 0.000 0.861 94 R HN 0.558 nan 8.270 nan 0.000 0.471 95 S N -1.636 114.106 115.700 0.070 0.000 3.572 95 S HA -0.157 4.313 4.470 0.000 0.000 0.394 95 S C 0.276 174.972 174.600 0.160 0.000 0.923 95 S CA 0.487 58.794 58.200 0.179 0.000 1.291 95 S CB -1.286 62.041 63.200 0.212 0.000 0.914 95 S HN 0.747 nan 8.310 nan 0.000 0.545 96 G N -1.042 107.848 108.800 0.150 0.000 4.008 96 G HA2 0.518 4.478 3.960 0.000 0.000 0.278 96 G HA3 0.518 4.478 3.960 0.000 0.000 0.278 96 G C -0.424 174.563 174.900 0.146 0.000 1.021 96 G CA -0.150 45.021 45.100 0.119 0.000 0.833 96 G HN 0.454 nan 8.290 nan 0.000 0.454 97 F N 0.209 120.084 119.950 -0.125 0.000 2.726 97 F HA 0.582 5.109 4.527 0.000 0.000 0.324 97 F C -0.139 175.343 175.800 -0.529 0.000 1.140 97 F CA -1.096 56.747 58.000 -0.260 0.000 0.964 97 F CB 1.207 40.041 39.000 -0.277 0.000 1.399 97 F HN -0.067 nan 8.300 nan 0.000 0.491 98 Q N 0.522 119.575 119.800 -1.245 0.000 2.443 98 Q HA 0.254 4.594 4.340 0.000 0.000 0.232 98 Q C -1.820 173.489 176.000 -1.153 0.000 1.026 98 Q CA -0.060 55.114 55.803 -1.049 0.000 0.924 98 Q CB 0.985 29.281 28.738 -0.737 0.000 1.256 98 Q HN 0.501 nan 8.270 nan 0.000 0.519 99 Y N -0.030 120.024 120.300 -0.410 0.000 2.361 99 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 99 Y C -0.599 174.813 175.900 -0.815 0.000 0.965 99 Y CA -0.703 57.169 58.100 -0.380 0.000 1.091 99 Y CB 1.484 39.839 38.460 -0.176 0.000 1.182 99 Y HN 0.620 nan 8.280 nan 0.000 0.450 100 H N -0.841 118.312 119.070 0.138 0.000 2.942 100 H HA 0.457 5.013 4.556 0.000 0.000 0.316 100 H C 0.978 176.359 175.328 0.088 0.000 1.323 100 H CA -0.636 55.465 56.048 0.089 0.000 1.144 100 H CB 0.650 30.444 29.762 0.053 0.000 1.866 100 H HN 0.670 nan 8.280 nan 0.000 0.545 101 G N 0.191 109.106 108.800 0.192 0.000 2.802 101 G HA2 -0.368 3.592 3.960 0.000 0.000 0.222 101 G HA3 -0.368 3.592 3.960 0.000 0.000 0.222 101 G C 1.363 176.320 174.900 0.094 0.000 1.248 101 G CA 1.341 46.509 45.100 0.113 0.000 0.787 101 G HN 0.571 nan 8.290 nan 0.000 0.643 102 R N 0.466 121.020 120.500 0.091 0.000 2.357 102 R HA 0.044 4.384 4.340 0.000 0.000 0.202 102 R C 2.336 178.680 176.300 0.073 0.000 1.047 102 R CA 1.097 57.239 56.100 0.070 0.000 1.034 102 R CB -0.080 30.257 30.300 0.062 0.000 0.875 102 R HN 0.481 nan 8.270 nan 0.000 0.473 103 V N -4.384 115.589 119.914 0.099 0.000 3.455 103 V HA 0.094 4.214 4.120 0.000 0.000 0.250 103 V C 1.679 177.831 176.094 0.098 0.000 1.230 103 V CA 0.300 62.662 62.300 0.103 0.000 1.105 103 V CB 0.310 32.219 31.823 0.143 0.000 0.850 103 V HN 0.119 nan 8.190 nan 0.000 0.461 104 Q N 0.526 120.388 119.800 0.102 0.000 2.394 104 Q HA 0.319 4.659 4.340 0.000 0.000 0.218 104 Q C 2.134 178.161 176.000 0.046 0.000 0.907 104 Q CA 0.979 56.830 55.803 0.079 0.000 0.919 104 Q CB 0.078 28.875 28.738 0.098 0.000 1.051 104 Q HN 0.658 nan 8.270 nan 0.000 0.538 105 A N 0.693 123.540 122.820 0.046 0.000 2.076 105 A HA -0.119 4.201 4.320 0.000 0.000 0.220 105 A C 1.485 179.082 177.584 0.021 0.000 1.160 105 A CA 0.901 52.957 52.037 0.031 0.000 0.653 105 A CB -0.221 18.797 19.000 0.031 0.000 0.801 105 A HN 0.378 nan 8.150 nan 0.000 0.455 106 L N -1.333 119.902 121.223 0.021 0.000 2.592 106 L HA 0.191 4.531 4.340 0.000 0.000 0.227 106 L C 2.453 179.330 176.870 0.012 0.000 1.127 106 L CA 1.050 55.898 54.840 0.013 0.000 0.884 106 L CB -1.572 40.493 42.059 0.011 0.000 1.065 106 L HN 0.405 nan 8.230 nan 0.000 0.457 107 A N -0.090 122.741 122.820 0.017 0.000 2.015 107 A HA -0.161 4.159 4.320 0.000 0.000 0.219 107 A C 1.878 179.482 177.584 0.032 0.000 1.163 107 A CA 1.526 53.581 52.037 0.030 0.000 0.646 107 A CB -0.281 18.741 19.000 0.036 0.000 0.806 107 A HN 0.348 nan 8.150 nan 0.000 0.448 108 D N -0.354 120.059 120.400 0.022 0.000 2.213 108 D HA 0.170 4.810 4.640 0.000 0.000 0.205 108 D C 2.122 178.430 176.300 0.014 0.000 0.961 108 D CA 0.978 54.989 54.000 0.019 0.000 0.853 108 D CB -0.075 40.734 40.800 0.015 0.000 0.967 108 D HN 0.408 nan 8.370 nan 0.000 0.496 109 A N 0.851 123.677 122.820 0.010 0.000 2.015 109 A HA 0.071 4.391 4.320 0.000 0.000 0.219 109 A C 2.105 179.692 177.584 0.004 0.000 1.163 109 A CA 1.432 53.472 52.037 0.004 0.000 0.646 109 A CB -0.520 18.480 19.000 0.000 0.000 0.806 109 A HN 0.226 nan 8.150 nan 0.000 0.448 110 A N -1.728 121.095 122.820 0.006 0.000 2.259 110 A HA 0.255 4.575 4.320 0.000 0.000 0.208 110 A C 1.793 179.378 177.584 0.002 0.000 1.201 110 A CA 0.892 52.930 52.037 0.003 0.000 0.824 110 A CB -0.259 18.743 19.000 0.004 0.000 0.838 110 A HN 0.469 nan 8.150 nan 0.000 0.485 111 R N -2.028 118.477 120.500 0.007 0.000 2.580 111 R HA 0.068 4.408 4.340 0.000 0.000 0.285 111 R C 1.063 177.373 176.300 0.016 0.000 0.947 111 R CA 0.057 56.163 56.100 0.010 0.000 1.102 111 R CB 0.154 30.468 30.300 0.024 0.000 1.696 111 R HN 0.347 nan 8.270 nan 0.000 0.506 112 E N 0.749 120.957 120.200 0.013 0.000 2.209 112 E HA -0.128 4.222 4.350 0.000 0.000 0.196 112 E C 1.091 177.698 176.600 0.012 0.000 0.993 112 E CA 1.475 57.883 56.400 0.013 0.000 0.819 112 E CB 0.218 29.924 29.700 0.009 0.000 0.745 112 E HN 0.400 nan 8.360 nan 0.000 0.477 113 A N -0.061 122.764 122.820 0.008 0.000 2.238 113 A HA 0.383 4.703 4.320 0.000 0.000 0.210 113 A C 0.860 178.449 177.584 0.008 0.000 1.179 113 A CA 0.987 53.028 52.037 0.007 0.000 0.827 113 A CB 0.277 19.279 19.000 0.003 0.000 0.856 113 A HN 0.255 nan 8.150 nan 0.000 0.488 114 G N -1.403 107.402 108.800 0.009 0.000 2.576 114 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 114 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 114 G C -0.707 174.174 174.900 -0.032 0.000 1.242 114 G CA -0.576 44.532 45.100 0.013 0.000 0.819 114 G HN 0.444 nan 8.290 nan 0.000 0.655 115 L N 0.507 121.685 121.223 -0.075 0.000 2.440 115 L HA 0.718 5.058 4.340 0.000 0.000 0.262 115 L C 0.265 176.973 176.870 -0.271 0.000 1.072 115 L CA -1.079 53.598 54.840 -0.272 0.000 0.798 115 L CB 1.271 42.965 42.059 -0.607 0.000 1.307 115 L HN 0.465 nan 8.230 nan 0.000 0.475 116 Q N 1.147 120.712 119.800 -0.391 0.000 2.558 116 Q HA 0.412 4.752 4.340 0.000 0.000 0.252 116 Q C -1.147 174.696 176.000 -0.262 0.000 1.015 116 Q CA -0.137 55.542 55.803 -0.207 0.000 0.720 116 Q CB 1.345 30.016 28.738 -0.112 0.000 1.215 116 Q HN 0.301 nan 8.270 nan 0.000 0.500 117 F N 0.000 119.947 119.950 -0.005 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 117 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574