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 1vs6_1_O 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 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 D N 0.493 120.958 120.400 0.107 0.000 2.271 2 D HA 0.134 4.774 4.640 0.000 0.000 0.206 2 D C 1.101 177.452 176.300 0.086 0.000 0.967 2 D CA 1.028 55.129 54.000 0.168 0.000 0.867 2 D CB 0.011 40.945 40.800 0.223 0.000 0.960 2 D HN 0.531 nan 8.370 nan 0.000 0.509 3 K N 1.274 121.702 120.400 0.047 0.000 1.971 3 K HA -0.161 4.159 4.320 0.000 0.000 0.221 3 K C 1.914 178.532 176.600 0.030 0.000 1.050 3 K CA 1.661 57.966 56.287 0.029 0.000 0.967 3 K CB -0.462 32.044 32.500 0.011 0.000 0.733 3 K HN 0.138 nan 8.250 nan 0.000 0.445 4 K N -0.266 120.149 120.400 0.025 0.000 2.160 4 K HA -0.116 4.204 4.320 0.000 0.000 0.206 4 K C 0.247 176.866 176.600 0.031 0.000 1.047 4 K CA 1.309 57.610 56.287 0.023 0.000 0.930 4 K CB 0.027 32.538 32.500 0.019 0.000 0.720 4 K HN 0.150 nan 8.250 nan 0.000 0.450 5 S N -4.338 111.390 115.700 0.046 0.000 2.643 5 S HA 0.552 5.022 4.470 0.000 0.000 0.266 5 S C -1.456 173.186 174.600 0.070 0.000 1.130 5 S CA -0.296 57.934 58.200 0.049 0.000 0.817 5 S CB 1.314 64.538 63.200 0.041 0.000 1.107 5 S HN 0.168 nan 8.310 nan 0.000 0.471 6 A N 1.044 123.897 122.820 0.056 0.000 2.664 6 A HA 0.341 4.661 4.320 0.000 0.000 0.222 6 A C 0.675 178.279 177.584 0.033 0.000 1.320 6 A CA -0.223 51.848 52.037 0.057 0.000 1.029 6 A CB 0.211 19.239 19.000 0.047 0.000 1.318 6 A HN 0.574 nan 8.150 nan 0.000 0.589 7 R N 0.285 120.803 120.500 0.030 0.000 3.441 7 R HA 0.203 4.543 4.340 0.000 0.000 0.225 7 R C -0.701 175.612 176.300 0.022 0.000 1.756 7 R CA 0.332 56.444 56.100 0.020 0.000 1.504 7 R CB -0.774 29.537 30.300 0.018 0.000 1.183 7 R HN 0.367 nan 8.270 nan 0.000 0.567 8 I N -0.583 120.002 120.570 0.026 0.000 2.982 8 I HA 0.170 4.340 4.170 0.000 0.000 0.312 8 I C 1.698 177.822 176.117 0.011 0.000 1.041 8 I CA -1.251 60.066 61.300 0.027 0.000 1.053 8 I CB 1.355 39.386 38.000 0.052 0.000 1.248 8 I HN -0.118 nan 8.210 nan 0.000 0.471 9 R N 1.679 122.188 120.500 0.014 0.000 2.447 9 R HA -0.122 4.218 4.340 0.000 0.000 0.215 9 R C 1.614 177.908 176.300 -0.010 0.000 1.130 9 R CA 0.807 56.911 56.100 0.006 0.000 1.075 9 R CB -0.304 30.006 30.300 0.016 0.000 0.824 9 R HN 0.478 nan 8.270 nan 0.000 0.484 10 R N -1.721 118.759 120.500 -0.034 0.000 2.148 10 R HA 0.024 4.364 4.340 0.000 0.000 0.223 10 R C 1.421 177.657 176.300 -0.106 0.000 1.088 10 R CA 1.282 57.315 56.100 -0.112 0.000 0.985 10 R CB 0.034 30.207 30.300 -0.211 0.000 0.880 10 R HN 0.054 nan 8.270 nan 0.000 0.451 11 A N 1.518 124.302 122.820 -0.059 0.000 2.387 11 A HA 0.083 4.403 4.320 0.000 0.000 0.234 11 A C 1.859 179.432 177.584 -0.019 0.000 1.253 11 A CA 0.294 52.306 52.037 -0.041 0.000 0.894 11 A CB -0.167 18.814 19.000 -0.031 0.000 0.963 11 A HN 0.468 nan 8.150 nan 0.000 0.508 12 T N -1.386 113.159 114.554 -0.014 0.000 2.788 12 T HA -0.164 4.186 4.350 0.000 0.000 0.268 12 T C 1.822 176.517 174.700 -0.009 0.000 1.044 12 T CA 1.529 63.623 62.100 -0.009 0.000 1.139 12 T CB -0.214 68.652 68.868 -0.004 0.000 0.867 12 T HN 0.399 nan 8.240 nan 0.000 0.454 13 R N 1.491 121.996 120.500 0.008 0.000 2.173 13 R HA 0.555 4.895 4.340 0.000 0.000 0.208 13 R C 2.829 179.140 176.300 0.019 0.000 1.035 13 R CA 0.793 56.900 56.100 0.011 0.000 1.004 13 R CB -0.942 29.415 30.300 0.096 0.000 0.917 13 R HN 0.476 nan 8.270 nan 0.000 0.462 14 A N 1.196 124.038 122.820 0.037 0.000 2.042 14 A HA -0.160 4.160 4.320 0.000 0.000 0.222 14 A C 1.367 178.957 177.584 0.009 0.000 1.167 14 A CA 1.281 53.341 52.037 0.039 0.000 0.649 14 A CB -0.324 18.682 19.000 0.010 0.000 0.809 14 A HN 0.013 nan 8.150 nan 0.000 0.457 15 R N -0.451 120.042 120.500 -0.012 0.000 4.263 15 R HA 0.166 4.506 4.340 0.000 0.000 0.248 15 R C 0.905 177.176 176.300 -0.048 0.000 1.796 15 R CA 0.028 56.114 56.100 -0.024 0.000 1.518 15 R CB -0.522 29.764 30.300 -0.023 0.000 1.342 15 R HN 0.394 nan 8.270 nan 0.000 0.706 16 R N 0.301 120.763 120.500 -0.063 0.000 2.299 16 R HA 0.036 4.376 4.340 0.000 0.000 0.197 16 R C 1.800 178.053 176.300 -0.079 0.000 0.971 16 R CA 0.677 56.706 56.100 -0.118 0.000 1.030 16 R CB -0.073 30.098 30.300 -0.215 0.000 0.932 16 R HN 0.109 nan 8.270 nan 0.000 0.477 17 K N 0.515 120.888 120.400 -0.044 0.000 2.160 17 K HA -0.134 4.186 4.320 0.000 0.000 0.206 17 K C 0.061 176.641 176.600 -0.033 0.000 1.047 17 K CA 1.043 57.312 56.287 -0.030 0.000 0.930 17 K CB -0.288 32.202 32.500 -0.017 0.000 0.720 17 K HN 0.191 nan 8.250 nan 0.000 0.450 18 L N -0.573 120.627 121.223 -0.038 0.000 2.350 18 L HA 0.213 4.553 4.340 0.000 0.000 0.275 18 L C 0.715 177.559 176.870 -0.042 0.000 1.099 18 L CA -0.076 54.744 54.840 -0.034 0.000 0.808 18 L CB 1.404 43.445 42.059 -0.030 0.000 1.149 18 L HN 0.481 nan 8.230 nan 0.000 0.442 19 Q N -0.251 119.528 119.800 -0.035 0.000 2.234 19 Q HA -0.321 4.019 4.340 0.000 0.000 0.178 19 Q C 1.331 177.305 176.000 -0.043 0.000 2.907 19 Q CA 2.185 57.966 55.803 -0.037 0.000 0.208 19 Q CB -1.035 27.679 28.738 -0.041 0.000 0.209 19 Q HN 0.925 nan 8.270 nan 0.000 0.389 20 E N 1.454 121.619 120.200 -0.059 0.000 2.152 20 E HA -0.082 4.268 4.350 0.000 0.000 0.192 20 E C 1.839 178.409 176.600 -0.049 0.000 0.983 20 E CA 0.916 57.275 56.400 -0.068 0.000 0.818 20 E CB -0.300 29.331 29.700 -0.115 0.000 0.758 20 E HN 0.528 nan 8.360 nan 0.000 0.467 21 L N 0.413 121.611 121.223 -0.042 0.000 3.600 21 L HA -0.394 3.946 4.340 0.000 0.000 0.056 21 L C 2.011 178.869 176.870 -0.021 0.000 4.125 21 L CA 2.909 57.733 54.840 -0.027 0.000 0.980 21 L CB -1.846 40.200 42.059 -0.021 0.000 3.352 21 L HN 0.353 nan 8.230 nan 0.000 0.677 22 G N 0.117 108.907 108.800 -0.017 0.000 2.562 22 G HA2 -0.144 3.816 3.960 0.000 0.000 0.223 22 G HA3 -0.144 3.816 3.960 0.000 0.000 0.223 22 G C 0.806 175.702 174.900 -0.007 0.000 1.102 22 G CA 1.312 46.406 45.100 -0.011 0.000 0.742 22 G HN 1.180 nan 8.290 nan 0.000 0.587 23 A N 1.131 123.941 122.820 -0.017 0.000 2.550 23 A HA 0.439 4.759 4.320 0.000 0.000 0.263 23 A C 1.032 178.631 177.584 0.026 0.000 1.065 23 A CA 0.819 52.849 52.037 -0.011 0.000 0.786 23 A CB -0.419 18.541 19.000 -0.065 0.000 0.985 23 A HN 0.715 nan 8.150 nan 0.000 0.518 24 T N 1.797 116.384 114.554 0.055 0.000 2.882 24 T HA 0.658 5.008 4.350 0.000 0.000 0.287 24 T C 0.229 175.028 174.700 0.165 0.000 0.992 24 T CA -0.939 61.208 62.100 0.078 0.000 1.076 24 T CB 1.164 70.057 68.868 0.042 0.000 0.961 24 T HN 0.853 nan 8.240 nan 0.000 0.490 25 R N 2.032 122.635 120.500 0.172 0.000 2.810 25 R HA 0.593 4.933 4.340 0.000 0.000 0.245 25 R C -0.541 175.804 176.300 0.074 0.000 1.168 25 R CA -0.958 55.274 56.100 0.220 0.000 1.096 25 R CB 0.182 30.649 30.300 0.279 0.000 1.259 25 R HN 0.554 nan 8.270 nan 0.000 0.518 26 L N -0.365 120.861 121.223 0.004 0.000 2.717 26 L HA 0.159 4.499 4.340 0.000 0.000 0.239 26 L C 1.307 178.187 176.870 0.015 0.000 1.086 26 L CA 0.661 55.501 54.840 0.001 0.000 0.897 26 L CB 0.061 42.108 42.059 -0.020 0.000 1.214 26 L HN 0.800 nan 8.230 nan 0.000 0.508 27 V N -2.028 117.886 119.914 0.000 0.000 0.609 27 V HA -0.401 3.719 4.120 0.000 0.000 0.092 27 V C 0.708 176.839 176.094 0.062 0.000 1.683 27 V CA 0.953 63.268 62.300 0.026 0.000 3.346 27 V CB -1.535 30.304 31.823 0.026 0.000 0.626 27 V HN 0.019 nan 8.190 nan 0.000 0.642 28 V N 0.488 120.460 119.914 0.097 0.000 3.553 28 V HA -0.103 4.017 4.120 0.000 0.000 0.508 28 V C -0.351 175.900 176.094 0.262 0.000 0.682 28 V CA 1.227 63.623 62.300 0.159 0.000 2.060 28 V CB -0.570 31.325 31.823 0.121 0.000 2.485 28 V HN 1.161 nan 8.190 nan 0.000 0.510 29 H N 3.630 122.798 119.070 0.164 0.000 2.797 29 H HA 0.733 5.289 4.556 -0.000 0.000 0.362 29 H C 0.620 176.063 175.328 0.192 0.000 1.183 29 H CA -0.405 55.743 56.048 0.165 0.000 1.197 29 H CB 1.724 31.547 29.762 0.101 0.000 1.835 29 H HN 0.575 nan 8.280 nan 0.000 0.567 30 R N -0.381 119.992 120.500 -0.211 0.000 2.009 30 R HA 0.077 4.417 4.340 0.000 0.000 0.206 30 R C -0.264 175.995 176.300 -0.069 0.000 1.356 30 R CA 0.700 56.734 56.100 -0.111 0.000 1.088 30 R CB -0.426 29.780 30.300 -0.156 0.000 0.959 30 R HN 0.751 nan 8.270 nan 0.000 0.469 31 T N 2.825 117.258 114.554 -0.201 0.000 1.417 31 T HA -0.132 4.218 4.350 0.000 0.000 0.662 31 T C -2.010 172.743 174.700 0.089 0.000 0.963 31 T CA -0.175 61.917 62.100 -0.012 0.000 3.514 31 T CB -0.237 68.722 68.868 0.152 0.000 1.992 31 T HN 0.088 nan 8.240 nan 0.000 0.362 32 P HA -0.273 nan 4.420 nan 0.000 0.233 32 P C 1.615 178.944 177.300 0.047 0.000 1.141 32 P CA 2.330 65.447 63.100 0.029 0.000 0.951 32 P CB -0.005 31.704 31.700 0.015 0.000 0.778 33 R N -2.865 117.700 120.500 0.108 0.000 2.062 33 R HA -0.013 4.327 4.340 0.000 0.000 0.226 33 R C 1.178 177.410 176.300 -0.113 0.000 1.125 33 R CA 1.069 57.174 56.100 0.008 0.000 0.966 33 R CB -0.350 29.979 30.300 0.048 0.000 0.861 33 R HN 0.417 nan 8.270 nan 0.000 0.433 34 H N -1.622 117.490 119.070 0.070 0.000 3.330 34 H HA 0.233 4.789 4.556 -0.000 0.000 0.229 34 H C 1.031 176.417 175.328 0.096 0.000 1.635 34 H CA -0.400 55.663 56.048 0.025 0.000 1.676 34 H CB 0.653 30.349 29.762 -0.110 0.000 1.440 34 H HN -0.039 nan 8.280 nan 0.000 0.967 35 I N -4.824 115.904 120.570 0.263 0.000 5.183 35 I HA 0.194 4.364 4.170 0.000 0.000 0.343 35 I C -0.479 175.896 176.117 0.430 0.000 1.230 35 I CA -0.240 61.228 61.300 0.280 0.000 1.473 35 I CB -0.376 37.707 38.000 0.138 0.000 1.569 35 I HN 0.547 nan 8.210 nan 0.000 0.544 36 Y N 2.119 122.519 120.300 0.166 0.000 3.239 36 Y HA -0.037 4.513 4.550 0.000 0.000 0.385 36 Y C 1.333 177.294 175.900 0.102 0.000 1.202 36 Y CA 1.914 60.089 58.100 0.125 0.000 1.317 36 Y CB -1.719 36.816 38.460 0.125 0.000 1.131 36 Y HN 0.656 nan 8.280 nan 0.000 0.514 37 A N -1.051 121.930 122.820 0.268 0.000 0.000 37 A HA 0.432 4.752 4.320 0.000 0.000 0.000 37 A C -0.188 177.460 177.584 0.106 0.000 0.000 37 A CA 0.894 53.023 52.037 0.153 0.000 0.000 37 A CB -0.597 18.468 19.000 0.107 0.000 0.000 37 A HN 1.873 nan 8.150 nan 0.000 0.000 38 Q N -0.487 119.364 119.800 0.084 0.000 3.213 38 Q HA 0.010 4.350 4.340 0.000 0.000 0.028 38 Q C -1.410 174.614 176.000 0.040 0.000 1.698 38 Q CA 0.537 56.373 55.803 0.056 0.000 0.249 38 Q CB -1.288 27.482 28.738 0.053 0.000 0.584 38 Q HN 1.316 nan 8.270 nan 0.000 0.322 39 V N 5.682 125.614 119.914 0.030 0.000 2.325 39 V HA 0.478 4.598 4.120 0.000 0.000 0.280 39 V C 0.381 176.489 176.094 0.022 0.000 1.016 39 V CA -0.542 61.773 62.300 0.025 0.000 0.818 39 V CB 0.978 32.812 31.823 0.018 0.000 1.019 39 V HN 0.656 nan 8.190 nan 0.000 0.434 40 I N 2.516 123.101 120.570 0.024 0.000 2.664 40 I HA 0.876 5.046 4.170 0.000 0.000 0.308 40 I C 0.566 176.696 176.117 0.022 0.000 0.984 40 I CA -0.580 60.731 61.300 0.019 0.000 1.213 40 I CB 1.438 39.447 38.000 0.015 0.000 1.379 40 I HN 0.532 nan 8.210 nan 0.000 0.501 41 A N 6.014 128.843 122.820 0.015 0.000 2.409 41 A HA 0.384 4.704 4.320 0.000 0.000 0.246 41 A C -1.292 176.303 177.584 0.018 0.000 1.099 41 A CA -0.601 51.445 52.037 0.014 0.000 0.789 41 A CB -1.137 17.867 19.000 0.007 0.000 1.053 41 A HN 0.802 nan 8.150 nan 0.000 0.503 42 P HA -0.211 nan 4.420 nan 0.000 0.212 42 P C 0.225 177.533 177.300 0.012 0.000 0.886 42 P CA 2.495 65.604 63.100 0.016 0.000 1.017 42 P CB 0.080 31.783 31.700 0.004 0.000 0.686 43 N N -2.893 115.810 118.700 0.005 0.000 2.354 43 N HA 0.105 4.845 4.740 0.000 0.000 0.253 43 N C 1.750 177.260 175.510 0.000 0.000 1.096 43 N CA 0.695 53.747 53.050 0.002 0.000 0.820 43 N CB -1.054 37.433 38.487 -0.001 0.000 1.610 43 N HN 0.170 nan 8.380 nan 0.000 0.501 44 G N -0.525 108.274 108.800 -0.001 0.000 2.653 44 G HA2 -0.047 3.913 3.960 0.000 0.000 0.212 44 G HA3 -0.047 3.913 3.960 0.000 0.000 0.212 44 G C 0.386 175.285 174.900 -0.001 0.000 1.138 44 G CA 0.959 46.058 45.100 -0.002 0.000 0.782 44 G HN 0.266 nan 8.290 nan 0.000 0.535 45 S N -0.215 115.485 115.700 0.001 0.000 2.539 45 S HA 0.219 4.689 4.470 0.000 0.000 0.185 45 S C 0.933 175.534 174.600 0.003 0.000 1.181 45 S CA -0.491 57.709 58.200 0.001 0.000 1.216 45 S CB -0.054 63.147 63.200 0.001 0.000 1.476 45 S HN 0.204 nan 8.310 nan 0.000 0.395 46 E N 0.713 120.914 120.200 0.002 0.000 2.401 46 E HA -0.071 4.279 4.350 0.000 0.000 0.199 46 E C 1.769 178.371 176.600 0.002 0.000 1.023 46 E CA 0.941 57.342 56.400 0.002 0.000 0.859 46 E CB -0.354 29.346 29.700 -0.000 0.000 0.780 46 E HN 0.708 nan 8.360 nan 0.000 0.523 47 V N -0.715 119.200 119.914 0.002 0.000 3.458 47 V HA 0.169 4.289 4.120 0.000 0.000 0.318 47 V C 0.653 176.748 176.094 0.003 0.000 1.182 47 V CA 0.199 62.500 62.300 0.002 0.000 1.303 47 V CB -1.298 30.525 31.823 0.001 0.000 1.073 47 V HN 0.019 nan 8.190 nan 0.000 0.418 48 L N -0.213 121.013 121.223 0.005 0.000 2.350 48 L HA 0.942 5.282 4.340 0.000 0.000 0.260 48 L C -0.701 176.174 176.870 0.009 0.000 1.015 48 L CA -0.663 54.181 54.840 0.006 0.000 0.821 48 L CB 2.305 44.367 42.059 0.006 0.000 1.370 48 L HN 0.100 nan 8.230 nan 0.000 0.416 49 V N 1.118 121.038 119.914 0.011 0.000 3.225 49 V HA 0.865 4.985 4.120 0.000 0.000 0.298 49 V C -1.295 174.809 176.094 0.017 0.000 1.674 49 V CA 0.223 62.532 62.300 0.015 0.000 1.015 49 V CB 1.828 33.660 31.823 0.016 0.000 1.104 49 V HN 1.052 nan 8.190 nan 0.000 0.482 50 A N 0.504 123.338 122.820 0.023 0.000 3.955 50 A HA 1.105 5.425 4.320 0.000 0.000 0.175 50 A C -0.353 177.249 177.584 0.029 0.000 0.682 50 A CA -0.016 52.035 52.037 0.024 0.000 0.834 50 A CB 0.825 19.841 19.000 0.027 0.000 1.657 50 A HN 2.383 nan 8.150 nan 0.000 0.820 51 A N -0.632 122.208 122.820 0.033 0.000 2.449 51 A HA 0.675 4.995 4.320 0.000 0.000 0.302 51 A C 0.425 178.035 177.584 0.043 0.000 1.048 51 A CA 0.346 52.403 52.037 0.033 0.000 0.708 51 A CB 0.978 19.988 19.000 0.017 0.000 1.274 51 A HN 1.750 nan 8.150 nan 0.000 0.410 52 S N 0.942 116.668 115.700 0.042 0.000 2.371 52 S HA 0.073 4.543 4.470 0.000 0.000 0.159 52 S C 1.519 176.097 174.600 -0.038 0.000 1.281 52 S CA 1.429 59.642 58.200 0.022 0.000 2.161 52 S CB -0.986 62.206 63.200 -0.014 0.000 0.406 52 S HN 1.462 nan 8.310 nan 0.000 0.374 53 T N -0.714 113.769 114.554 -0.119 0.000 3.051 53 T HA 0.220 4.570 4.350 0.000 0.000 0.255 53 T C 0.774 175.450 174.700 -0.041 0.000 1.085 53 T CA 0.323 62.379 62.100 -0.072 0.000 1.109 53 T CB -1.432 67.385 68.868 -0.086 0.000 0.921 53 T HN 1.638 nan 8.240 nan 0.000 0.488 54 V N 1.785 121.674 119.914 -0.041 0.000 5.580 54 V HA -0.318 3.802 4.120 0.000 0.000 0.301 54 V C 1.268 177.350 176.094 -0.021 0.000 0.703 54 V CA 0.603 62.890 62.300 -0.021 0.000 1.110 54 V CB -2.674 29.141 31.823 -0.013 0.000 1.297 54 V HN 0.796 nan 8.190 nan 0.000 0.440 55 E N 2.402 122.594 120.200 -0.013 0.000 2.095 55 E HA -0.298 4.052 4.350 0.000 0.000 0.212 55 E C 1.261 177.845 176.600 -0.026 0.000 1.044 55 E CA 1.661 58.053 56.400 -0.012 0.000 0.857 55 E CB -0.156 29.544 29.700 0.000 0.000 0.764 55 E HN 0.786 nan 8.360 nan 0.000 0.462 56 K N 1.927 122.314 120.400 -0.021 0.000 2.367 56 K HA 0.019 4.339 4.320 0.000 0.000 0.275 56 K C -0.295 176.279 176.600 -0.042 0.000 1.125 56 K CA 0.828 57.098 56.287 -0.028 0.000 1.133 56 K CB 0.599 33.087 32.500 -0.019 0.000 0.875 56 K HN 0.370 nan 8.250 nan 0.000 0.467 57 A N 4.564 127.348 122.820 -0.061 0.000 1.958 57 A HA 0.227 4.546 4.320 0.000 0.000 0.185 57 A C 1.464 178.992 177.584 -0.093 0.000 1.833 57 A CA 0.104 52.087 52.037 -0.089 0.000 1.630 57 A CB -0.139 18.779 19.000 -0.137 0.000 1.437 57 A HN 0.608 nan 8.150 nan 0.000 0.732 58 I N -2.587 117.910 120.570 -0.123 0.000 3.172 58 I HA 0.503 4.673 4.170 0.000 0.000 0.278 58 I C 1.588 177.661 176.117 -0.073 0.000 1.174 58 I CA 0.872 62.109 61.300 -0.104 0.000 1.445 58 I CB 0.026 37.943 38.000 -0.139 0.000 1.175 58 I HN 0.361 nan 8.210 nan 0.000 0.447 59 A N 2.253 125.030 122.820 -0.073 0.000 3.245 59 A HA 0.368 4.688 4.320 0.000 0.000 0.202 59 A C 1.582 179.144 177.584 -0.037 0.000 1.796 59 A CA 0.606 52.615 52.037 -0.046 0.000 1.861 59 A CB -0.175 18.801 19.000 -0.040 0.000 1.445 59 A HN 0.405 nan 8.150 nan 0.000 0.438 60 E N -1.421 118.761 120.200 -0.029 0.000 2.756 60 E HA 0.095 4.445 4.350 0.000 0.000 0.192 60 E C 0.914 177.503 176.600 -0.018 0.000 1.022 60 E CA -0.062 56.326 56.400 -0.020 0.000 1.224 60 E CB -0.177 29.517 29.700 -0.011 0.000 1.252 60 E HN 0.505 nan 8.360 nan 0.000 0.494 61 Q N 2.073 121.865 119.800 -0.013 0.000 2.259 61 Q HA 0.193 4.533 4.340 0.000 0.000 0.228 61 Q C -0.362 175.629 176.000 -0.016 0.000 0.909 61 Q CA -0.162 55.636 55.803 -0.007 0.000 0.948 61 Q CB 0.208 28.945 28.738 -0.001 0.000 1.041 61 Q HN 0.234 nan 8.270 nan 0.000 0.445 62 L N 1.363 122.564 121.223 -0.036 0.000 3.425 62 L HA -0.180 4.160 4.340 0.000 0.000 0.686 62 L C -0.321 176.516 176.870 -0.055 0.000 1.147 62 L CA 0.641 55.442 54.840 -0.064 0.000 1.187 62 L CB -0.785 41.253 42.059 -0.035 0.000 1.670 62 L HN 0.361 nan 8.230 nan 0.000 0.874 63 K N 4.260 124.608 120.400 -0.086 0.000 1.871 63 K HA 0.104 4.424 4.320 0.000 0.000 0.214 63 K C -0.938 175.686 176.600 0.040 0.000 1.145 63 K CA 0.766 57.030 56.287 -0.039 0.000 1.263 63 K CB -0.497 31.966 32.500 -0.061 0.000 1.075 63 K HN 0.502 nan 8.250 nan 0.000 0.261 64 Y N 0.470 120.752 120.300 -0.029 0.000 2.552 64 Y HA 0.258 4.808 4.550 0.000 0.000 0.337 64 Y C -0.520 175.356 175.900 -0.039 0.000 1.094 64 Y CA -1.414 56.666 58.100 -0.032 0.000 1.028 64 Y CB 2.430 40.870 38.460 -0.034 0.000 1.321 64 Y HN 0.249 nan 8.280 nan 0.000 0.456 65 T N 1.970 116.553 114.554 0.048 0.000 2.848 65 T HA 0.758 5.108 4.350 0.000 0.000 0.285 65 T C -0.412 174.226 174.700 -0.103 0.000 0.995 65 T CA 0.468 62.552 62.100 -0.027 0.000 0.970 65 T CB 1.200 70.058 68.868 -0.016 0.000 0.976 65 T HN 1.183 nan 8.240 nan 0.000 0.441 66 G N 3.467 112.215 108.800 -0.087 0.000 2.343 66 G HA2 0.032 3.992 3.960 0.000 0.000 0.465 66 G HA3 0.032 3.992 3.960 0.000 0.000 0.465 66 G C -0.340 174.506 174.900 -0.090 0.000 1.282 66 G CA -0.088 44.952 45.100 -0.099 0.000 0.996 66 G HN 0.743 nan 8.290 nan 0.000 0.521 67 N N -1.015 117.635 118.700 -0.083 0.000 1.863 67 N HA 0.077 4.817 4.740 0.000 0.000 0.226 67 N C 0.727 176.199 175.510 -0.063 0.000 1.421 67 N CA -0.367 52.644 53.050 -0.065 0.000 0.746 67 N CB 0.783 39.241 38.487 -0.049 0.000 1.059 67 N HN 0.367 nan 8.380 nan 0.000 0.518 68 K N 1.199 121.554 120.400 -0.075 0.000 2.706 68 K HA 0.069 4.389 4.320 0.000 0.000 0.290 68 K C 0.515 177.065 176.600 -0.082 0.000 1.063 68 K CA 0.310 56.551 56.287 -0.076 0.000 0.967 68 K CB -0.017 32.437 32.500 -0.076 0.000 1.157 68 K HN -0.067 nan 8.250 nan 0.000 0.476 69 D N -0.547 119.802 120.400 -0.085 0.000 2.311 69 D HA -0.126 4.514 4.640 0.000 0.000 0.212 69 D C 1.316 177.567 176.300 -0.082 0.000 0.972 69 D CA 1.232 55.184 54.000 -0.079 0.000 0.887 69 D CB 0.076 40.831 40.800 -0.075 0.000 0.915 69 D HN 0.488 nan 8.370 nan 0.000 0.497 70 A N 0.456 123.209 122.820 -0.111 0.000 1.832 70 A HA 0.076 4.396 4.320 0.000 0.000 0.214 70 A C 2.225 179.692 177.584 -0.194 0.000 1.204 70 A CA 1.699 53.634 52.037 -0.170 0.000 0.606 70 A CB -0.952 17.919 19.000 -0.214 0.000 0.849 70 A HN 0.246 nan 8.150 nan 0.000 0.445 71 A N -0.575 122.141 122.820 -0.173 0.000 1.898 71 A HA 0.329 4.649 4.320 0.000 0.000 0.214 71 A C 2.487 180.053 177.584 -0.029 0.000 1.183 71 A CA 1.717 53.687 52.037 -0.111 0.000 0.622 71 A CB -1.040 17.904 19.000 -0.094 0.000 0.824 71 A HN 1.059 nan 8.150 nan 0.000 0.444 72 A N 0.325 123.123 122.820 -0.037 0.000 1.917 72 A HA 0.059 4.379 4.320 0.000 0.000 0.219 72 A C 2.491 180.079 177.584 0.006 0.000 1.182 72 A CA 2.408 54.438 52.037 -0.012 0.000 0.633 72 A CB -1.164 17.817 19.000 -0.031 0.000 0.819 72 A HN 1.048 nan 8.150 nan 0.000 0.448 73 A N 0.031 122.848 122.820 -0.005 0.000 1.837 73 A HA -0.120 4.200 4.320 0.000 0.000 0.216 73 A C 2.323 179.935 177.584 0.047 0.000 1.210 73 A CA 3.105 55.151 52.037 0.016 0.000 0.632 73 A CB -1.614 17.390 19.000 0.006 0.000 0.843 73 A HN 1.255 nan 8.150 nan 0.000 0.448 74 V N -1.340 118.620 119.914 0.077 0.000 2.660 74 V HA -0.141 3.978 4.120 0.000 0.000 0.257 74 V C 2.285 178.429 176.094 0.083 0.000 1.088 74 V CA 2.117 64.487 62.300 0.117 0.000 1.106 74 V CB -2.067 29.911 31.823 0.258 0.000 0.686 74 V HN 0.579 nan 8.190 nan 0.000 0.481 75 G N 0.194 109.035 108.800 0.068 0.000 2.479 75 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 75 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 75 G C 1.553 176.483 174.900 0.051 0.000 1.115 75 G CA 1.221 46.352 45.100 0.052 0.000 0.757 75 G HN 0.607 nan 8.290 nan 0.000 0.560 76 K N 0.394 120.825 120.400 0.052 0.000 2.262 76 K HA 0.472 4.792 4.320 0.000 0.000 0.200 76 K C 2.622 179.248 176.600 0.043 0.000 1.058 76 K CA 1.065 57.382 56.287 0.051 0.000 0.974 76 K CB -0.642 31.891 32.500 0.055 0.000 0.910 76 K HN 0.051 nan 8.250 nan 0.000 0.484 77 A N 0.941 123.788 122.820 0.045 0.000 1.923 77 A HA -0.271 4.049 4.320 0.000 0.000 0.222 77 A C 2.203 179.802 177.584 0.026 0.000 1.258 77 A CA 2.686 54.746 52.037 0.038 0.000 0.670 77 A CB -1.363 17.664 19.000 0.046 0.000 0.834 77 A HN 0.126 nan 8.150 nan 0.000 0.470 78 V N -0.503 119.424 119.914 0.022 0.000 2.220 78 V HA -0.271 3.849 4.120 0.000 0.000 0.246 78 V C 3.065 179.167 176.094 0.014 0.000 1.049 78 V CA 2.413 64.720 62.300 0.012 0.000 1.003 78 V CB -1.572 30.256 31.823 0.007 0.000 0.634 78 V HN 0.717 nan 8.190 nan 0.000 0.444 79 A N -0.458 122.375 122.820 0.021 0.000 1.917 79 A HA -0.286 4.034 4.320 0.000 0.000 0.219 79 A C 2.309 179.903 177.584 0.016 0.000 1.182 79 A CA 2.118 54.167 52.037 0.021 0.000 0.633 79 A CB -0.555 18.464 19.000 0.031 0.000 0.819 79 A HN 0.604 nan 8.150 nan 0.000 0.448 80 E N 0.455 120.666 120.200 0.018 0.000 2.001 80 E HA -0.221 4.129 4.350 0.000 0.000 0.195 80 E C 2.255 178.859 176.600 0.007 0.000 1.002 80 E CA 1.577 57.985 56.400 0.012 0.000 0.819 80 E CB -0.368 29.344 29.700 0.021 0.000 0.769 80 E HN 0.648 nan 8.360 nan 0.000 0.454 81 R N 0.335 120.841 120.500 0.009 0.000 2.096 81 R HA -0.122 4.218 4.340 0.000 0.000 0.240 81 R C 2.568 178.870 176.300 0.002 0.000 1.139 81 R CA 1.582 57.686 56.100 0.006 0.000 0.952 81 R CB -0.633 29.671 30.300 0.006 0.000 0.854 81 R HN 0.251 nan 8.270 nan 0.000 0.436 82 A N 1.159 123.981 122.820 0.003 0.000 1.978 82 A HA -0.097 4.223 4.320 0.000 0.000 0.220 82 A C 1.676 179.261 177.584 0.001 0.000 1.170 82 A CA 1.124 53.162 52.037 0.002 0.000 0.636 82 A CB -0.295 18.706 19.000 0.003 0.000 0.810 82 A HN 0.206 nan 8.150 nan 0.000 0.448 83 L N 0.897 122.121 121.223 0.001 0.000 2.978 83 L HA 0.075 4.415 4.340 0.000 0.000 0.239 83 L C 1.786 178.651 176.870 -0.007 0.000 1.293 83 L CA -0.034 54.804 54.840 -0.002 0.000 1.085 83 L CB -0.059 41.999 42.059 -0.002 0.000 1.432 83 L HN 0.534 nan 8.230 nan 0.000 0.512 84 E N 1.264 121.460 120.200 -0.006 0.000 2.187 84 E HA -0.276 4.074 4.350 0.000 0.000 0.199 84 E C 1.285 177.879 176.600 -0.011 0.000 1.004 84 E CA 1.592 57.987 56.400 -0.008 0.000 0.813 84 E CB -0.073 29.625 29.700 -0.004 0.000 0.736 84 E HN 0.449 nan 8.360 nan 0.000 0.468 85 K N 0.800 121.195 120.400 -0.010 0.000 2.044 85 K HA -0.071 4.249 4.320 0.000 0.000 0.210 85 K C 2.364 178.954 176.600 -0.016 0.000 1.049 85 K CA 1.663 57.943 56.287 -0.010 0.000 0.927 85 K CB -0.752 31.743 32.500 -0.008 0.000 0.713 85 K HN 0.322 nan 8.250 nan 0.000 0.443 86 G N 1.252 110.041 108.800 -0.019 0.000 2.813 86 G HA2 -0.020 3.940 3.960 0.000 0.000 0.209 86 G HA3 -0.020 3.940 3.960 0.000 0.000 0.209 86 G C 1.407 176.279 174.900 -0.046 0.000 1.150 86 G CA 0.430 45.514 45.100 -0.028 0.000 0.785 86 G HN 0.374 nan 8.290 nan 0.000 0.535 87 I N 0.031 120.573 120.570 -0.046 0.000 2.064 87 I HA -0.244 3.926 4.170 0.000 0.000 0.234 87 I C 2.370 178.441 176.117 -0.077 0.000 1.019 87 I CA 2.368 63.628 61.300 -0.066 0.000 1.301 87 I CB -0.446 37.529 38.000 -0.043 0.000 1.017 87 I HN 0.065 nan 8.210 nan 0.000 0.392 88 K N 0.605 120.976 120.400 -0.048 0.000 2.280 88 K HA -0.254 4.066 4.320 0.000 0.000 0.202 88 K C 1.554 178.129 176.600 -0.042 0.000 1.047 88 K CA 1.932 58.195 56.287 -0.040 0.000 0.942 88 K CB -0.351 32.136 32.500 -0.021 0.000 0.739 88 K HN 0.479 nan 8.250 nan 0.000 0.457 89 D N 0.208 120.583 120.400 -0.042 0.000 2.403 89 D HA -0.056 4.584 4.640 0.000 0.000 0.227 89 D C -0.690 175.583 176.300 -0.044 0.000 0.995 89 D CA 0.541 54.521 54.000 -0.034 0.000 0.928 89 D CB 0.148 40.932 40.800 -0.027 0.000 0.887 89 D HN 0.028 nan 8.370 nan 0.000 0.529 90 V N -0.024 119.844 119.914 -0.077 0.000 3.683 90 V HA -0.257 3.863 4.120 0.000 0.000 0.493 90 V C 0.834 176.881 176.094 -0.079 0.000 0.682 90 V CA 0.570 62.807 62.300 -0.105 0.000 2.008 90 V CB -1.487 30.305 31.823 -0.052 0.000 2.427 90 V HN 0.149 nan 8.190 nan 0.000 0.505 91 S N 3.253 118.876 115.700 -0.129 0.000 3.574 91 S HA 0.973 5.443 4.470 0.000 0.000 0.212 91 S C -0.381 174.290 174.600 0.118 0.000 1.056 91 S CA 0.388 58.573 58.200 -0.026 0.000 1.501 91 S CB 1.109 64.273 63.200 -0.059 0.000 0.931 91 S HN 1.634 nan 8.310 nan 0.000 0.630 92 F N 1.133 121.057 119.950 -0.042 0.000 2.689 92 F HA 0.299 4.826 4.527 0.000 0.000 0.314 92 F C -2.540 173.322 175.800 0.104 0.000 1.068 92 F CA -0.947 57.097 58.000 0.073 0.000 1.023 92 F CB 0.749 39.783 39.000 0.057 0.000 1.264 92 F HN 0.448 nan 8.300 nan 0.000 0.474 93 D N 4.276 124.194 120.400 -0.803 0.000 2.359 93 D HA 0.271 4.911 4.640 0.000 0.000 0.230 93 D C -0.371 175.192 176.300 -1.229 0.000 1.118 93 D CA -0.272 53.334 54.000 -0.656 0.000 0.844 93 D CB 0.792 41.467 40.800 -0.207 0.000 1.059 93 D HN 0.643 nan 8.370 nan 0.000 0.493 94 R N 4.070 124.144 120.500 -0.711 0.000 2.612 94 R HA 0.071 4.411 4.340 0.000 0.000 0.273 94 R C 1.290 177.513 176.300 -0.127 0.000 1.376 94 R CA -0.061 55.836 56.100 -0.338 0.000 1.171 94 R CB -0.165 30.138 30.300 0.004 0.000 1.151 94 R HN 0.584 nan 8.270 nan 0.000 0.560 95 S N 3.059 118.697 115.700 -0.104 0.000 2.513 95 S HA -0.333 4.137 4.470 0.000 0.000 0.311 95 S C 1.354 175.987 174.600 0.056 0.000 1.227 95 S CA 2.459 60.681 58.200 0.036 0.000 1.234 95 S CB -0.323 62.919 63.200 0.070 0.000 1.244 95 S HN 1.063 nan 8.310 nan 0.000 0.445 96 G N -0.833 107.955 108.800 -0.020 0.000 4.492 96 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 96 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 96 G C 0.732 175.407 174.900 -0.375 0.000 1.702 96 G CA 0.469 45.489 45.100 -0.133 0.000 1.266 96 G HN 0.698 nan 8.290 nan 0.000 0.643 97 F N 0.472 120.463 119.950 0.070 0.000 2.729 97 F HA 0.582 5.109 4.527 -0.000 0.000 0.304 97 F C 0.957 176.793 175.800 0.061 0.000 1.008 97 F CA 0.506 58.538 58.000 0.054 0.000 1.188 97 F CB 0.966 39.986 39.000 0.034 0.000 0.980 97 F HN 0.243 nan 8.300 nan 0.000 0.627 98 Q N -0.764 119.189 119.800 0.255 0.000 2.527 98 Q HA 0.169 4.509 4.340 0.000 0.000 0.280 98 Q C -1.970 174.168 176.000 0.231 0.000 0.977 98 Q CA -0.606 55.319 55.803 0.204 0.000 0.837 98 Q CB 2.436 31.268 28.738 0.157 0.000 1.454 98 Q HN 0.163 nan 8.270 nan 0.000 0.387 99 Y N 3.558 123.918 120.300 0.100 0.000 2.960 99 Y HA 0.410 4.960 4.550 -0.000 0.000 0.343 99 Y C -1.251 174.731 175.900 0.136 0.000 1.106 99 Y CA -0.142 58.008 58.100 0.083 0.000 1.221 99 Y CB 0.056 38.542 38.460 0.045 0.000 1.232 99 Y HN 0.523 nan 8.280 nan 0.000 0.577 100 H N 2.722 121.651 119.070 -0.234 0.000 3.086 100 H HA 0.450 5.006 4.556 0.000 0.000 0.353 100 H C 0.516 175.737 175.328 -0.180 0.000 1.134 100 H CA 0.042 55.956 56.048 -0.225 0.000 1.248 100 H CB 1.457 31.170 29.762 -0.082 0.000 1.878 100 H HN 0.733 nan 8.280 nan 0.000 0.527 101 G N 5.022 113.330 108.800 -0.820 0.000 2.634 101 G HA2 -0.448 3.512 3.960 0.000 0.000 0.318 101 G HA3 -0.448 3.512 3.960 0.000 0.000 0.318 101 G C 1.300 176.055 174.900 -0.242 0.000 1.207 101 G CA 1.042 45.823 45.100 -0.532 0.000 0.987 101 G HN 0.796 nan 8.290 nan 0.000 0.547 102 R N 0.439 120.871 120.500 -0.113 0.000 2.179 102 R HA -0.217 4.123 4.340 0.000 0.000 0.238 102 R C 3.009 179.277 176.300 -0.053 0.000 1.119 102 R CA 4.392 60.459 56.100 -0.056 0.000 0.915 102 R CB -0.841 29.456 30.300 -0.004 0.000 0.870 102 R HN 1.147 nan 8.270 nan 0.000 0.432 103 V N -1.159 118.734 119.914 -0.034 0.000 2.343 103 V HA -0.266 3.854 4.120 0.000 0.000 0.247 103 V C 2.387 178.425 176.094 -0.094 0.000 1.051 103 V CA 2.307 64.600 62.300 -0.011 0.000 1.036 103 V CB -1.056 30.797 31.823 0.050 0.000 0.654 103 V HN 0.516 nan 8.190 nan 0.000 0.451 104 Q N 0.921 120.548 119.800 -0.289 0.000 2.030 104 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 104 Q C 2.308 178.192 176.000 -0.193 0.000 0.986 104 Q CA 2.532 58.050 55.803 -0.475 0.000 0.843 104 Q CB -0.527 27.821 28.738 -0.651 0.000 0.904 104 Q HN 0.728 nan 8.270 nan 0.000 0.420 105 A N 1.339 124.066 122.820 -0.154 0.000 1.883 105 A HA -0.197 4.123 4.320 0.000 0.000 0.217 105 A C 2.077 179.646 177.584 -0.026 0.000 1.186 105 A CA 1.424 53.411 52.037 -0.083 0.000 0.624 105 A CB -1.005 17.945 19.000 -0.083 0.000 0.822 105 A HN 0.569 nan 8.150 nan 0.000 0.444 106 L N -0.514 120.703 121.223 -0.011 0.000 2.042 106 L HA -0.184 4.156 4.340 0.000 0.000 0.210 106 L C 2.595 179.500 176.870 0.058 0.000 1.076 106 L CA 2.627 57.486 54.840 0.031 0.000 0.749 106 L CB -1.339 40.749 42.059 0.048 0.000 0.893 106 L HN 0.426 nan 8.230 nan 0.000 0.432 107 A N 0.725 123.589 122.820 0.074 0.000 1.843 107 A HA -0.206 4.114 4.320 0.000 0.000 0.213 107 A C 1.747 179.412 177.584 0.135 0.000 1.202 107 A CA 1.259 53.380 52.037 0.141 0.000 0.607 107 A CB -0.908 18.242 19.000 0.249 0.000 0.847 107 A HN 0.612 nan 8.150 nan 0.000 0.445 108 D N 0.400 120.855 120.400 0.092 0.000 2.311 108 D HA 0.022 4.662 4.640 0.000 0.000 0.212 108 D C 1.400 177.737 176.300 0.062 0.000 0.972 108 D CA 1.301 55.344 54.000 0.073 0.000 0.887 108 D CB -0.263 40.550 40.800 0.023 0.000 0.915 108 D HN 0.370 nan 8.370 nan 0.000 0.497 109 A N -0.049 122.803 122.820 0.053 0.000 2.123 109 A HA 0.470 4.790 4.320 0.000 0.000 0.214 109 A C 2.259 179.882 177.584 0.064 0.000 1.152 109 A CA 0.951 53.016 52.037 0.047 0.000 0.728 109 A CB -0.307 18.713 19.000 0.035 0.000 0.814 109 A HN 0.347 nan 8.150 nan 0.000 0.464 110 A N -0.173 122.701 122.820 0.089 0.000 1.997 110 A HA 0.086 4.406 4.320 0.000 0.000 0.212 110 A C 1.992 179.649 177.584 0.123 0.000 1.178 110 A CA 0.451 52.544 52.037 0.095 0.000 0.698 110 A CB -0.293 18.769 19.000 0.103 0.000 0.842 110 A HN 0.424 nan 8.150 nan 0.000 0.458 111 R N 1.117 121.724 120.500 0.178 0.000 2.261 111 R HA -0.105 4.235 4.340 0.000 0.000 0.236 111 R C -0.281 176.098 176.300 0.132 0.000 1.141 111 R CA 1.121 57.352 56.100 0.219 0.000 1.001 111 R CB -0.255 30.162 30.300 0.196 0.000 0.866 111 R HN 0.677 nan 8.270 nan 0.000 0.468 112 E N 0.573 120.827 120.200 0.089 0.000 2.081 112 E HA 0.322 4.672 4.350 0.000 0.000 0.281 112 E C 0.039 176.668 176.600 0.048 0.000 0.986 112 E CA -0.001 56.436 56.400 0.061 0.000 0.796 112 E CB 1.340 31.068 29.700 0.048 0.000 1.085 112 E HN 0.130 nan 8.360 nan 0.000 0.398 113 A N 2.027 124.871 122.820 0.040 0.000 2.905 113 A HA -0.091 4.229 4.320 0.000 0.000 0.260 113 A C 0.520 178.115 177.584 0.018 0.000 1.398 113 A CA 0.956 53.008 52.037 0.026 0.000 0.840 113 A CB -1.846 17.167 19.000 0.022 0.000 1.059 113 A HN 1.184 nan 8.150 nan 0.000 0.647 114 G N -2.468 106.344 108.800 0.020 0.000 2.646 114 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 114 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 114 G C -0.131 174.740 174.900 -0.048 0.000 1.445 114 G CA -0.195 44.901 45.100 -0.006 0.000 0.814 114 G HN 1.738 nan 8.290 nan 0.000 0.495 115 L N 0.141 121.288 121.223 -0.127 0.000 3.565 115 L HA -0.143 4.197 4.340 0.000 0.000 0.574 115 L C 0.267 176.902 176.870 -0.391 0.000 1.024 115 L CA -0.033 54.612 54.840 -0.325 0.000 1.050 115 L CB 0.138 41.904 42.059 -0.488 0.000 1.049 115 L HN 0.666 nan 8.230 nan 0.000 0.689 116 Q N 4.055 123.720 119.800 -0.225 0.000 2.409 116 Q HA 0.126 4.466 4.340 0.000 0.000 0.240 116 Q C -0.034 175.894 176.000 -0.119 0.000 1.226 116 Q CA 0.327 56.068 55.803 -0.103 0.000 0.895 116 Q CB 0.065 28.776 28.738 -0.046 0.000 1.491 116 Q HN 0.420 nan 8.270 nan 0.000 0.509 117 F N 0.000 119.969 119.950 0.031 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.021 58.000 0.034 0.000 1.383 117 F CB 0.000 39.021 39.000 0.034 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574