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 1uw7_1_A DATA FIRST_RESID -9 DATA SEQUENCE FLEVLFQGPX NNELSPVALR QMSCAAGTTQ TACTDDNALA YYNNSKGGRF DATA SEQUENCE VLALLSDHQD LKWARFPKSD GTGTIYTELE PPCRFVTDTP KGPKVKYLYF DATA SEQUENCE IKGLNNLNRG MVLGSLAATV RLQ 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 -9 F HA 0.000 nan 4.527 nan 0.000 0.279 -9 F C 0.000 175.811 175.800 0.019 0.000 0.967 -9 F CA 0.000 58.026 58.000 0.044 0.000 1.383 -9 F CB 0.000 39.016 39.000 0.027 0.000 1.145 -8 L N 4.320 125.329 121.223 -0.357 0.000 2.479 -8 L HA 0.345 4.686 4.340 0.001 0.000 0.270 -8 L C 0.558 177.141 176.870 -0.479 0.000 1.236 -8 L CA 0.679 55.300 54.840 -0.365 0.000 0.823 -8 L CB 0.268 42.110 42.059 -0.362 0.000 1.098 -8 L HN 0.538 nan 8.230 nan 0.000 0.500 -7 E N -0.340 119.688 120.200 -0.288 0.000 2.445 -7 E HA 0.827 5.178 4.350 0.001 0.000 0.273 -7 E C -1.690 174.818 176.600 -0.152 0.000 0.961 -7 E CA -0.653 55.618 56.400 -0.214 0.000 0.807 -7 E CB 2.846 32.476 29.700 -0.117 0.000 1.362 -7 E HN 0.311 nan 8.360 nan 0.000 0.453 -6 V N -1.131 118.727 119.914 -0.093 0.000 2.903 -6 V HA 0.353 4.474 4.120 0.001 0.000 0.289 -6 V C -1.022 175.078 176.094 0.010 0.000 1.355 -6 V CA -1.286 60.986 62.300 -0.046 0.000 0.953 -6 V CB 0.752 32.548 31.823 -0.045 0.000 1.102 -6 V HN 0.561 nan 8.190 nan 0.000 0.435 -5 L N 1.644 122.882 121.223 0.024 0.000 2.326 -5 L HA 0.858 5.198 4.340 0.001 0.000 0.278 -5 L C -0.465 176.473 176.870 0.113 0.000 1.092 -5 L CA -0.114 54.760 54.840 0.056 0.000 0.810 -5 L CB 0.599 42.669 42.059 0.017 0.000 1.153 -5 L HN 0.812 nan 8.230 nan 0.000 0.439 -4 F N 2.557 122.502 119.950 -0.009 0.000 2.421 -4 F HA 0.436 4.963 4.527 0.001 0.000 0.337 -4 F C 0.301 176.101 175.800 0.000 0.000 1.105 -4 F CA -0.582 57.418 58.000 0.000 0.000 1.049 -4 F CB 1.265 40.269 39.000 0.007 0.000 1.139 -4 F HN 0.830 nan 8.300 nan 0.000 0.479 -3 Q N 4.674 123.949 119.800 -0.874 0.000 2.389 -3 Q HA 0.374 4.715 4.340 0.001 0.000 0.244 -3 Q C -0.261 175.040 176.000 -1.166 0.000 1.056 -3 Q CA -0.448 54.877 55.803 -0.796 0.000 0.908 -3 Q CB 0.539 29.052 28.738 -0.374 0.000 1.273 -3 Q HN 1.006 nan 8.270 nan 0.000 0.471 -2 G N 5.525 113.838 108.800 -0.812 0.000 2.393 -2 G HA2 0.322 4.283 3.960 0.001 0.000 0.311 -2 G HA3 0.322 4.283 3.960 0.001 0.000 0.311 -2 G C -2.327 172.443 174.900 -0.218 0.000 1.067 -2 G CA -1.110 43.727 45.100 -0.437 0.000 1.000 -2 G HN 0.563 nan 8.290 nan 0.000 0.422 2 N N 0.563 119.221 118.700 -0.070 0.000 2.754 2 N HA -0.183 4.558 4.740 0.001 0.000 0.248 2 N C -1.219 174.237 175.510 -0.090 0.000 1.093 2 N CA 0.764 53.766 53.050 -0.080 0.000 0.699 2 N CB -0.919 37.533 38.487 -0.057 0.000 1.016 2 N HN 0.510 nan 8.380 nan 0.000 0.552 3 E N 1.076 121.210 120.200 -0.111 0.000 2.081 3 E HA 0.263 4.614 4.350 0.001 0.000 0.276 3 E C 0.365 176.872 176.600 -0.154 0.000 0.950 3 E CA -0.470 55.868 56.400 -0.103 0.000 0.776 3 E CB 0.745 30.399 29.700 -0.077 0.000 1.094 3 E HN 0.346 nan 8.360 nan 0.000 0.402 4 L N 1.113 122.261 121.223 -0.124 0.000 2.312 4 L HA 0.612 4.953 4.340 0.001 0.000 0.281 4 L C -0.052 176.777 176.870 -0.069 0.000 1.070 4 L CA -0.746 54.014 54.840 -0.134 0.000 0.805 4 L CB 1.160 43.161 42.059 -0.097 0.000 1.174 4 L HN 0.238 nan 8.230 nan 0.000 0.434 5 S N 1.149 116.827 115.700 -0.037 0.000 2.619 5 S HA 0.554 5.025 4.470 0.001 0.000 0.280 5 S C -2.890 171.765 174.600 0.090 0.000 1.150 5 S CA -1.497 56.725 58.200 0.037 0.000 0.978 5 S CB 1.630 64.870 63.200 0.067 0.000 1.041 5 S HN 0.471 nan 8.310 nan 0.000 0.485 6 P HA 0.147 nan 4.420 nan 0.000 0.260 6 P C -1.017 176.328 177.300 0.076 0.000 1.172 6 P CA 0.050 63.183 63.100 0.055 0.000 0.760 6 P CB 0.349 32.069 31.700 0.035 0.000 0.773 7 V N 3.677 123.629 119.914 0.064 0.000 2.525 7 V HA 0.501 4.622 4.120 0.001 0.000 0.299 7 V C 0.257 176.337 176.094 -0.023 0.000 1.034 7 V CA -1.127 61.199 62.300 0.043 0.000 0.863 7 V CB 1.720 33.579 31.823 0.061 0.000 0.999 7 V HN 0.640 nan 8.190 nan 0.000 0.423 8 A N 4.684 127.498 122.820 -0.009 0.000 2.567 8 A HA 0.309 4.630 4.320 0.001 0.000 0.240 8 A C -0.341 177.078 177.584 -0.276 0.000 1.053 8 A CA 0.263 52.242 52.037 -0.097 0.000 0.755 8 A CB -0.113 19.024 19.000 0.228 0.000 0.978 8 A HN 0.885 nan 8.150 nan 0.000 0.507 9 L N 4.488 125.407 121.223 -0.506 0.000 2.288 9 L HA 0.310 4.650 4.340 0.001 0.000 0.283 9 L C 0.661 177.144 176.870 -0.645 0.000 1.072 9 L CA 0.049 54.618 54.840 -0.452 0.000 0.862 9 L CB 0.119 41.946 42.059 -0.385 0.000 1.245 9 L HN 0.752 nan 8.230 nan 0.000 0.432 10 R N 3.858 124.049 120.500 -0.515 0.000 2.679 10 R HA 0.387 4.728 4.340 0.001 0.000 0.269 10 R C -0.541 175.686 176.300 -0.123 0.000 1.076 10 R CA -0.330 55.556 56.100 -0.357 0.000 1.160 10 R CB 0.518 30.304 30.300 -0.855 0.000 1.054 10 R HN 0.646 nan 8.270 nan 0.000 0.507 11 Q N 2.134 122.113 119.800 0.298 0.000 2.345 11 Q HA 0.545 4.886 4.340 0.001 0.000 0.275 11 Q C -1.027 175.192 176.000 0.365 0.000 1.063 11 Q CA -0.942 55.043 55.803 0.302 0.000 0.819 11 Q CB 2.606 31.430 28.738 0.143 0.000 1.356 11 Q HN 0.665 nan 8.270 nan 0.000 0.418 12 M N -0.673 119.072 119.600 0.242 0.000 2.569 12 M HA 0.635 5.116 4.480 0.001 0.000 0.279 12 M C -0.899 175.422 176.300 0.035 0.000 1.253 12 M CA -0.751 54.630 55.300 0.135 0.000 0.867 12 M CB 2.434 35.083 32.600 0.082 0.000 1.727 12 M HN 0.686 nan 8.290 nan 0.000 0.467 13 S N 0.919 116.623 115.700 0.006 0.000 2.632 13 S HA 0.869 5.340 4.470 0.001 0.000 0.271 13 S C -0.056 174.509 174.600 -0.059 0.000 1.260 13 S CA -0.171 58.009 58.200 -0.034 0.000 1.010 13 S CB 1.025 64.206 63.200 -0.033 0.000 0.965 13 S HN 1.326 nan 8.310 nan 0.000 0.534 14 C N -0.789 118.443 119.300 -0.113 0.000 3.318 14 C HA 0.915 5.376 4.460 0.001 0.000 0.322 14 C C -0.290 174.560 174.990 -0.234 0.000 1.398 14 C CA -0.690 58.199 59.018 -0.216 0.000 1.339 14 C CB 0.675 28.223 27.740 -0.320 0.000 1.668 14 C HN 1.257 nan 8.230 nan 0.000 0.462 15 A N 0.945 123.594 122.820 -0.285 0.000 2.540 15 A HA 0.797 5.117 4.320 0.001 0.000 0.340 15 A C 0.325 177.779 177.584 -0.217 0.000 1.424 15 A CA 0.439 52.348 52.037 -0.213 0.000 0.940 15 A CB -0.429 18.479 19.000 -0.153 0.000 1.149 15 A HN 1.998 nan 8.150 nan 0.000 0.505 16 A N 1.681 124.366 122.820 -0.226 0.000 2.242 16 A HA 0.977 5.298 4.320 0.001 0.000 0.304 16 A C 0.593 178.093 177.584 -0.140 0.000 1.100 16 A CA 0.064 51.985 52.037 -0.194 0.000 0.860 16 A CB 0.965 19.794 19.000 -0.286 0.000 1.168 16 A HN 2.003 nan 8.150 nan 0.000 0.503 17 G N -2.224 106.531 108.800 -0.075 0.000 2.489 17 G HA2 0.440 4.401 3.960 0.001 0.000 0.305 17 G HA3 0.440 4.401 3.960 0.001 0.000 0.305 17 G C 0.281 175.205 174.900 0.039 0.000 1.311 17 G CA 0.567 45.648 45.100 -0.032 0.000 0.813 17 G HN 1.178 nan 8.290 nan 0.000 0.480 18 T N -2.171 112.413 114.554 0.051 0.000 3.035 18 T HA 0.270 4.620 4.350 0.001 0.000 0.259 18 T C 0.933 175.720 174.700 0.145 0.000 1.078 18 T CA 1.442 63.604 62.100 0.103 0.000 1.132 18 T CB 0.068 68.974 68.868 0.063 0.000 0.900 18 T HN 0.543 nan 8.240 nan 0.000 0.480 19 T N 1.554 116.118 114.554 0.017 0.000 2.908 19 T HA 0.346 4.697 4.350 0.001 0.000 0.290 19 T C 0.772 175.294 174.700 -0.296 0.000 1.034 19 T CA -0.802 61.204 62.100 -0.157 0.000 1.010 19 T CB 2.481 71.253 68.868 -0.160 0.000 1.068 19 T HN 0.124 nan 8.240 nan 0.000 0.481 20 Q N 0.632 120.027 119.800 -0.675 0.000 2.061 20 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 20 Q C 2.145 177.830 176.000 -0.524 0.000 0.984 20 Q CA 1.786 57.069 55.803 -0.866 0.000 0.846 20 Q CB -0.554 27.326 28.738 -1.430 0.000 0.902 20 Q HN 0.701 nan 8.270 nan 0.000 0.421 21 T N 1.475 115.775 114.554 -0.423 0.000 2.665 21 T HA -0.185 4.166 4.350 0.001 0.000 0.268 21 T C 1.917 176.534 174.700 -0.139 0.000 1.035 21 T CA 1.402 63.357 62.100 -0.241 0.000 1.151 21 T CB -0.394 68.354 68.868 -0.200 0.000 0.862 21 T HN 0.433 nan 8.240 nan 0.000 0.438 22 A N 0.339 123.086 122.820 -0.122 0.000 2.259 22 A HA 0.042 4.363 4.320 0.001 0.000 0.212 22 A C 1.335 178.889 177.584 -0.050 0.000 1.178 22 A CA 0.221 52.218 52.037 -0.066 0.000 0.734 22 A CB -1.056 17.916 19.000 -0.045 0.000 0.774 22 A HN 0.600 nan 8.150 nan 0.000 0.481 23 C N 1.154 120.424 119.300 -0.050 0.000 2.423 23 C HA 0.356 4.817 4.460 0.001 0.000 0.378 23 C C 1.587 176.566 174.990 -0.019 0.000 1.068 23 C CA 0.098 59.105 59.018 -0.019 0.000 1.371 23 C CB -1.760 26.021 27.740 0.068 0.000 1.856 23 C HN 0.611 nan 8.230 nan 0.000 0.523 24 T N 0.680 115.212 114.554 -0.036 0.000 3.610 24 T HA 0.094 4.445 4.350 0.001 0.000 0.209 24 T C 0.513 175.187 174.700 -0.043 0.000 0.889 24 T CA 0.128 62.209 62.100 -0.032 0.000 1.469 24 T CB -0.134 68.719 68.868 -0.025 0.000 1.557 24 T HN 0.687 nan 8.240 nan 0.000 0.431 25 D N 2.157 122.532 120.400 -0.040 0.000 2.348 25 D HA 0.179 4.820 4.640 0.001 0.000 0.249 25 D C -1.022 175.237 176.300 -0.069 0.000 1.110 25 D CA -0.453 53.520 54.000 -0.043 0.000 0.967 25 D CB 0.705 41.491 40.800 -0.022 0.000 1.139 25 D HN 0.111 nan 8.370 nan 0.000 0.466 26 D N -0.141 120.217 120.400 -0.071 0.000 2.425 26 D HA 0.055 4.696 4.640 0.001 0.000 0.247 26 D C 0.746 176.989 176.300 -0.096 0.000 1.147 26 D CA 0.121 54.064 54.000 -0.096 0.000 0.879 26 D CB 0.431 41.185 40.800 -0.076 0.000 1.179 26 D HN 0.554 nan 8.370 nan 0.000 0.456 27 N N 0.309 118.912 118.700 -0.162 0.000 2.118 27 N HA 0.337 5.078 4.740 0.001 0.000 0.226 27 N C -0.133 175.247 175.510 -0.216 0.000 1.305 27 N CA -0.582 52.335 53.050 -0.221 0.000 0.890 27 N CB 1.008 39.198 38.487 -0.494 0.000 1.118 27 N HN 0.277 nan 8.380 nan 0.000 0.511 28 A N 0.801 123.518 122.820 -0.171 0.000 2.583 28 A HA 0.704 5.025 4.320 0.001 0.000 0.289 28 A C -2.112 175.410 177.584 -0.105 0.000 1.151 28 A CA -0.612 51.351 52.037 -0.123 0.000 0.695 28 A CB 1.591 20.492 19.000 -0.165 0.000 1.290 28 A HN 0.117 nan 8.150 nan 0.000 0.419 29 L N 0.459 121.615 121.223 -0.110 0.000 2.341 29 L HA 0.843 5.184 4.340 0.001 0.000 0.278 29 L C 0.043 176.764 176.870 -0.249 0.000 1.005 29 L CA -0.287 54.448 54.840 -0.175 0.000 0.818 29 L CB 1.377 43.300 42.059 -0.227 0.000 1.259 29 L HN 1.136 nan 8.230 nan 0.000 0.418 30 A N 4.184 126.909 122.820 -0.158 0.000 2.292 30 A HA 0.644 4.965 4.320 0.001 0.000 0.319 30 A C -1.580 175.974 177.584 -0.050 0.000 1.206 30 A CA -0.304 51.705 52.037 -0.046 0.000 0.835 30 A CB 0.267 19.385 19.000 0.197 0.000 1.164 30 A HN 0.615 nan 8.150 nan 0.000 0.505 31 Y N 2.077 122.461 120.300 0.140 0.000 2.328 31 Y HA 0.537 5.088 4.550 0.001 0.000 0.337 31 Y C 0.004 175.965 175.900 0.101 0.000 1.008 31 Y CA -0.158 57.992 58.100 0.084 0.000 1.129 31 Y CB 1.025 39.463 38.460 -0.037 0.000 1.185 31 Y HN 0.736 nan 8.280 nan 0.000 0.476 32 Y N -0.121 120.206 120.300 0.045 0.000 2.744 32 Y HA 0.693 5.243 4.550 0.001 0.000 0.330 32 Y C -1.575 174.315 175.900 -0.015 0.000 1.263 32 Y CA -1.722 56.337 58.100 -0.069 0.000 1.065 32 Y CB 1.315 39.722 38.460 -0.088 0.000 1.306 32 Y HN 0.405 nan 8.280 nan 0.000 0.459 33 N N 0.229 118.962 118.700 0.055 0.000 2.329 33 N HA 0.316 5.057 4.740 0.001 0.000 0.282 33 N C -2.098 173.555 175.510 0.238 0.000 1.198 33 N CA -0.964 52.107 53.050 0.037 0.000 0.790 33 N CB 1.880 40.417 38.487 0.084 0.000 1.579 33 N HN 0.740 nan 8.380 nan 0.000 0.475 34 N N -0.330 118.460 118.700 0.151 0.000 2.422 34 N HA 0.375 5.116 4.740 0.001 0.000 0.264 34 N C -0.664 174.888 175.510 0.070 0.000 1.063 34 N CA -0.020 53.121 53.050 0.152 0.000 0.959 34 N CB 0.881 39.434 38.487 0.110 0.000 1.087 34 N HN 0.293 nan 8.380 nan 0.000 0.483 35 S N 0.978 116.721 115.700 0.072 0.000 2.704 35 S HA 0.297 4.768 4.470 0.001 0.000 0.305 35 S C 1.035 175.608 174.600 -0.045 0.000 1.107 35 S CA -0.928 57.254 58.200 -0.031 0.000 0.993 35 S CB 1.586 64.709 63.200 -0.129 0.000 1.110 35 S HN 0.490 nan 8.310 nan 0.000 0.534 36 K N 0.698 121.054 120.400 -0.073 0.000 2.159 36 K HA -0.229 4.092 4.320 0.001 0.000 0.217 36 K C 0.980 177.558 176.600 -0.035 0.000 1.048 36 K CA 1.779 58.034 56.287 -0.053 0.000 0.941 36 K CB -0.614 31.849 32.500 -0.062 0.000 0.738 36 K HN 0.683 nan 8.250 nan 0.000 0.469 37 G N 0.799 109.574 108.800 -0.042 0.000 2.404 37 G HA2 0.443 4.404 3.960 0.001 0.000 0.316 37 G HA3 0.443 4.404 3.960 0.001 0.000 0.316 37 G C 0.008 174.911 174.900 0.004 0.000 1.074 37 G CA -0.188 44.899 45.100 -0.020 0.000 0.989 37 G HN 0.303 nan 8.290 nan 0.000 0.430 38 G N 1.816 110.623 108.800 0.013 0.000 2.238 38 G HA2 0.263 4.224 3.960 0.001 0.000 0.234 38 G HA3 0.263 4.224 3.960 0.001 0.000 0.234 38 G C 0.471 175.398 174.900 0.045 0.000 1.181 38 G CA -0.018 45.104 45.100 0.036 0.000 0.871 38 G HN 0.844 nan 8.290 nan 0.000 0.490 39 R N -0.584 119.975 120.500 0.098 0.000 1.592 39 R HA -0.180 4.161 4.340 0.001 0.000 0.402 39 R C -1.182 175.203 176.300 0.141 0.000 1.261 39 R CA 0.317 56.460 56.100 0.072 0.000 0.987 39 R CB -1.582 28.649 30.300 -0.115 0.000 3.043 39 R HN 0.927 nan 8.270 nan 0.000 0.493 40 F N 4.093 124.071 119.950 0.047 0.000 2.809 40 F HA 0.368 4.896 4.527 0.001 0.000 0.369 40 F C -0.375 175.464 175.800 0.064 0.000 1.225 40 F CA -1.032 56.974 58.000 0.010 0.000 1.201 40 F CB 0.945 39.958 39.000 0.021 0.000 1.527 40 F HN 0.143 nan 8.300 nan 0.000 0.565 41 V N 6.164 125.925 119.914 -0.254 0.000 2.963 41 V HA 0.092 4.213 4.120 0.001 0.000 0.306 41 V C 0.896 176.712 176.094 -0.463 0.000 1.077 41 V CA 0.347 62.482 62.300 -0.276 0.000 1.124 41 V CB 1.426 33.011 31.823 -0.395 0.000 0.987 41 V HN 0.828 nan 8.190 nan 0.000 0.487 42 L N 2.269 123.335 121.223 -0.262 0.000 2.638 42 L HA 0.603 4.943 4.340 0.001 0.000 0.195 42 L C 0.718 177.581 176.870 -0.011 0.000 1.065 42 L CA 0.690 55.406 54.840 -0.207 0.000 0.859 42 L CB 0.058 42.018 42.059 -0.165 0.000 1.269 42 L HN 0.697 nan 8.230 nan 0.000 0.484 43 A N 0.144 122.979 122.820 0.025 0.000 2.515 43 A HA 0.768 5.089 4.320 0.001 0.000 0.296 43 A C -1.455 176.181 177.584 0.087 0.000 1.094 43 A CA -0.366 51.660 52.037 -0.018 0.000 0.718 43 A CB 1.707 20.558 19.000 -0.249 0.000 1.307 43 A HN 0.024 nan 8.150 nan 0.000 0.408 44 L N 1.620 122.889 121.223 0.076 0.000 2.356 44 L HA 0.479 4.820 4.340 0.001 0.000 0.277 44 L C -0.963 176.001 176.870 0.156 0.000 0.996 44 L CA -0.407 54.473 54.840 0.066 0.000 0.822 44 L CB 1.539 43.594 42.059 -0.006 0.000 1.256 44 L HN 0.675 nan 8.230 nan 0.000 0.413 45 L N 2.860 124.136 121.223 0.088 0.000 2.282 45 L HA 0.550 4.891 4.340 0.001 0.000 0.288 45 L C -0.198 176.747 176.870 0.124 0.000 1.033 45 L CA 0.143 55.087 54.840 0.174 0.000 0.807 45 L CB 1.747 43.927 42.059 0.202 0.000 1.209 45 L HN 0.678 nan 8.230 nan 0.000 0.423 46 S N 2.151 117.979 115.700 0.212 0.000 2.570 46 S HA 0.283 4.754 4.470 0.001 0.000 0.270 46 S C -0.094 174.701 174.600 0.326 0.000 1.149 46 S CA -0.725 57.604 58.200 0.214 0.000 0.837 46 S CB 1.618 64.915 63.200 0.161 0.000 1.124 46 S HN 0.724 nan 8.310 nan 0.000 0.465 47 D N 1.149 121.764 120.400 0.358 0.000 2.363 47 D HA 0.065 4.706 4.640 0.001 0.000 0.220 47 D C 0.073 176.698 176.300 0.541 0.000 0.994 47 D CA 0.777 54.996 54.000 0.366 0.000 0.890 47 D CB 0.022 40.966 40.800 0.240 0.000 0.906 47 D HN 0.584 nan 8.370 nan 0.000 0.530 48 H N -0.087 119.153 119.070 0.285 0.000 2.533 48 H HA 0.284 4.841 4.556 0.001 0.000 0.343 48 H C 0.206 175.511 175.328 -0.039 0.000 1.160 48 H CA -0.618 55.491 56.048 0.102 0.000 1.218 48 H CB 1.372 31.159 29.762 0.043 0.000 1.566 48 H HN -0.147 nan 8.280 nan 0.000 0.522 49 Q N 0.189 119.761 119.800 -0.380 0.000 2.139 49 Q HA 0.052 4.393 4.340 0.001 0.000 0.219 49 Q C 0.452 176.400 176.000 -0.087 0.000 0.805 49 Q CA 0.041 55.472 55.803 -0.620 0.000 1.024 49 Q CB 0.409 28.274 28.738 -1.455 0.000 1.163 49 Q HN 0.664 nan 8.270 nan 0.000 0.485 50 D N 0.505 120.936 120.400 0.050 0.000 2.305 50 D HA -0.003 4.638 4.640 0.001 0.000 0.206 50 D C 0.267 176.637 176.300 0.117 0.000 0.974 50 D CA 0.070 54.114 54.000 0.073 0.000 0.871 50 D CB 0.308 41.149 40.800 0.068 0.000 0.947 50 D HN 0.239 nan 8.370 nan 0.000 0.516 51 L N 0.087 121.376 121.223 0.111 0.000 2.489 51 L HA 0.066 4.407 4.340 0.001 0.000 0.285 51 L C 1.502 178.394 176.870 0.036 0.000 1.259 51 L CA 0.293 55.079 54.840 -0.090 0.000 0.828 51 L CB 0.244 41.922 42.059 -0.635 0.000 1.094 51 L HN 0.048 nan 8.230 nan 0.000 0.524 52 K N 0.100 120.499 120.400 -0.002 0.000 2.614 52 K HA 0.129 4.450 4.320 0.001 0.000 0.183 52 K C -1.099 175.438 176.600 -0.105 0.000 1.792 52 K CA 0.127 56.432 56.287 0.029 0.000 1.211 52 K CB 0.691 33.282 32.500 0.152 0.000 1.735 52 K HN 0.552 nan 8.250 nan 0.000 0.587 53 W N 0.520 121.791 121.300 -0.049 0.000 3.033 53 W HA 0.658 5.319 4.660 0.002 0.000 0.336 53 W C -0.849 175.643 176.519 -0.045 0.000 1.173 53 W CA -0.646 56.697 57.345 -0.004 0.000 1.185 53 W CB 1.759 31.219 29.460 -0.001 0.000 1.425 53 W HN 0.007 nan 8.180 nan 0.000 0.536 54 A N 2.028 125.025 122.820 0.296 0.000 2.413 54 A HA 0.905 5.226 4.320 0.001 0.000 0.307 54 A C -1.424 176.073 177.584 -0.144 0.000 1.087 54 A CA -1.043 50.971 52.037 -0.038 0.000 0.750 54 A CB 1.930 20.885 19.000 -0.076 0.000 1.296 54 A HN 0.661 nan 8.150 nan 0.000 0.423 55 R N 1.295 121.422 120.500 -0.622 0.000 2.439 55 R HA 0.641 4.981 4.340 0.001 0.000 0.310 55 R C -2.165 173.566 176.300 -0.949 0.000 0.955 55 R CA -0.305 55.401 56.100 -0.657 0.000 0.853 55 R CB 0.631 30.747 30.300 -0.308 0.000 1.171 55 R HN 0.542 nan 8.270 nan 0.000 0.449 56 F N 5.293 125.086 119.950 -0.261 0.000 2.499 56 F HA 0.432 4.960 4.527 0.001 0.000 0.333 56 F C -2.173 173.505 175.800 -0.203 0.000 1.138 56 F CA -2.751 55.132 58.000 -0.194 0.000 0.945 56 F CB 2.006 40.913 39.000 -0.155 0.000 1.181 56 F HN 0.398 nan 8.300 nan 0.000 0.435 57 P HA 0.096 nan 4.420 nan 0.000 0.271 57 P C -0.429 176.861 177.300 -0.016 0.000 1.220 57 P CA -0.394 62.676 63.100 -0.050 0.000 0.768 57 P CB 0.646 32.315 31.700 -0.053 0.000 0.848 58 K N 1.438 121.824 120.400 -0.023 0.000 2.527 58 K HA 0.000 4.321 4.320 0.001 0.000 0.278 58 K C 1.056 177.646 176.600 -0.016 0.000 0.981 58 K CA 0.487 56.765 56.287 -0.015 0.000 1.009 58 K CB 0.145 32.638 32.500 -0.013 0.000 0.895 58 K HN 0.471 nan 8.250 nan 0.000 0.493 59 S N 1.692 117.381 115.700 -0.019 0.000 2.954 59 S HA -0.032 4.439 4.470 0.001 0.000 0.234 59 S C 0.050 174.645 174.600 -0.009 0.000 0.978 59 S CA 0.392 58.582 58.200 -0.017 0.000 1.045 59 S CB -0.129 63.060 63.200 -0.019 0.000 0.807 59 S HN 0.538 nan 8.310 nan 0.000 0.508 60 D N -0.131 120.264 120.400 -0.009 0.000 2.399 60 D HA 0.204 4.845 4.640 0.001 0.000 0.269 60 D C 1.337 177.633 176.300 -0.006 0.000 1.105 60 D CA 0.608 54.605 54.000 -0.005 0.000 0.844 60 D CB 0.159 40.956 40.800 -0.004 0.000 1.372 60 D HN 0.561 nan 8.370 nan 0.000 0.517 61 G N 1.335 110.129 108.800 -0.010 0.000 2.141 61 G HA2 -0.320 3.641 3.960 0.001 0.000 0.242 61 G HA3 -0.320 3.641 3.960 0.001 0.000 0.242 61 G C 1.112 176.006 174.900 -0.010 0.000 0.982 61 G CA 0.995 46.088 45.100 -0.011 0.000 0.662 61 G HN 0.292 nan 8.290 nan 0.000 0.527 62 T N -0.388 114.161 114.554 -0.008 0.000 2.623 62 T HA 0.401 4.752 4.350 0.001 0.000 0.254 62 T C 1.822 176.518 174.700 -0.007 0.000 1.075 62 T CA 2.215 64.312 62.100 -0.005 0.000 1.177 62 T CB -0.170 68.696 68.868 -0.003 0.000 0.869 62 T HN 1.282 nan 8.240 nan 0.000 0.403 63 G N -0.470 108.324 108.800 -0.010 0.000 3.253 63 G HA2 0.573 4.534 3.960 0.001 0.000 0.175 63 G HA3 0.573 4.534 3.960 0.001 0.000 0.175 63 G C -1.171 173.708 174.900 -0.035 0.000 1.098 63 G CA -0.280 44.812 45.100 -0.014 0.000 0.790 63 G HN 0.331 nan 8.290 nan 0.000 0.648 64 T N 0.125 114.647 114.554 -0.053 0.000 2.903 64 T HA 0.606 4.957 4.350 0.001 0.000 0.299 64 T C -1.052 173.570 174.700 -0.131 0.000 1.093 64 T CA -0.174 61.847 62.100 -0.131 0.000 1.002 64 T CB 1.747 70.467 68.868 -0.247 0.000 1.127 64 T HN 0.358 nan 8.240 nan 0.000 0.488 65 I N 2.244 122.733 120.570 -0.135 0.000 2.436 65 I HA 0.394 4.564 4.170 0.001 0.000 0.289 65 I C -1.313 174.787 176.117 -0.029 0.000 1.010 65 I CA -0.887 60.407 61.300 -0.010 0.000 1.098 65 I CB 1.597 39.644 38.000 0.079 0.000 1.266 65 I HN 0.583 nan 8.210 nan 0.000 0.434 66 Y N 4.029 124.480 120.300 0.252 0.000 2.417 66 Y HA 0.327 4.878 4.550 0.001 0.000 0.336 66 Y C 0.448 176.651 175.900 0.506 0.000 0.961 66 Y CA -0.548 57.754 58.100 0.337 0.000 1.215 66 Y CB 1.568 40.138 38.460 0.185 0.000 1.120 66 Y HN 0.414 nan 8.280 nan 0.000 0.499 67 T N 2.869 117.800 114.554 0.628 0.000 2.907 67 T HA 0.246 4.597 4.350 0.001 0.000 0.284 67 T C -0.347 174.459 174.700 0.176 0.000 1.004 67 T CA -0.911 61.424 62.100 0.392 0.000 1.063 67 T CB 1.303 70.363 68.868 0.320 0.000 0.992 67 T HN 0.539 nan 8.240 nan 0.000 0.483 68 E N 2.238 122.293 120.200 -0.242 0.000 2.249 68 E HA 0.425 4.776 4.350 0.001 0.000 0.280 68 E C -0.788 175.610 176.600 -0.336 0.000 1.016 68 E CA -0.596 55.341 56.400 -0.771 0.000 0.830 68 E CB 0.586 29.642 29.700 -1.072 0.000 1.081 68 E HN 0.466 nan 8.360 nan 0.000 0.395 69 L N 3.079 124.117 121.223 -0.307 0.000 2.379 69 L HA 0.386 4.726 4.340 0.001 0.000 0.269 69 L C 0.636 177.509 176.870 0.004 0.000 1.084 69 L CA -0.592 54.214 54.840 -0.056 0.000 0.802 69 L CB 1.252 43.318 42.059 0.012 0.000 1.175 69 L HN 0.658 nan 8.230 nan 0.000 0.448 70 E N 1.430 121.703 120.200 0.123 0.000 2.359 70 E HA 0.312 4.663 4.350 0.001 0.000 0.255 70 E C -2.271 174.415 176.600 0.144 0.000 1.191 70 E CA -1.726 54.743 56.400 0.116 0.000 0.952 70 E CB 0.776 30.572 29.700 0.159 0.000 1.152 70 E HN 0.366 nan 8.360 nan 0.000 0.496 71 P HA 0.081 nan 4.420 nan 0.000 0.270 71 P C -2.505 174.759 177.300 -0.059 0.000 1.223 71 P CA -0.733 62.385 63.100 0.031 0.000 0.785 71 P CB -0.004 31.710 31.700 0.024 0.000 0.923 72 P HA 0.135 nan 4.420 nan 0.000 0.272 72 P C -0.722 176.505 177.300 -0.122 0.000 1.240 72 P CA 0.078 62.888 63.100 -0.483 0.000 0.791 72 P CB 0.485 31.840 31.700 -0.574 0.000 0.978 73 C N 1.683 120.949 119.300 -0.056 0.000 2.534 73 C HA 0.318 4.779 4.460 0.001 0.000 0.309 73 C C 0.152 175.207 174.990 0.107 0.000 1.072 73 C CA -0.509 58.562 59.018 0.090 0.000 1.441 73 C CB -0.812 27.034 27.740 0.175 0.000 1.906 73 C HN 0.595 nan 8.230 nan 0.000 0.429 74 R N 2.717 123.271 120.500 0.090 0.000 2.490 74 R HA 0.761 5.102 4.340 0.001 0.000 0.280 74 R C -0.562 175.756 176.300 0.030 0.000 1.077 74 R CA -0.014 56.044 56.100 -0.069 0.000 1.065 74 R CB 0.512 30.816 30.300 0.007 0.000 1.003 74 R HN 0.572 nan 8.270 nan 0.000 0.470 75 F N -0.882 118.971 119.950 -0.161 0.000 2.741 75 F HA 0.571 5.099 4.527 0.001 0.000 0.311 75 F C -1.804 173.916 175.800 -0.133 0.000 1.149 75 F CA -1.467 56.472 58.000 -0.101 0.000 0.930 75 F CB 1.079 40.042 39.000 -0.061 0.000 1.312 75 F HN 0.403 nan 8.300 nan 0.000 0.450 76 V N 0.734 120.737 119.914 0.149 0.000 2.789 76 V HA 0.933 5.054 4.120 0.001 0.000 0.311 76 V C -1.299 174.922 176.094 0.213 0.000 1.073 76 V CA -0.001 62.296 62.300 -0.006 0.000 0.921 76 V CB 1.936 33.734 31.823 -0.042 0.000 1.009 76 V HN 1.164 nan 8.190 nan 0.000 0.426 77 T N 3.846 118.484 114.554 0.139 0.000 2.906 77 T HA 0.422 4.773 4.350 0.001 0.000 0.295 77 T C -0.998 173.747 174.700 0.075 0.000 1.061 77 T CA -0.474 61.724 62.100 0.164 0.000 1.000 77 T CB 1.590 70.615 68.868 0.261 0.000 1.103 77 T HN 0.836 nan 8.240 nan 0.000 0.486 78 D N 2.184 122.622 120.400 0.062 0.000 2.458 78 D HA 0.295 4.936 4.640 0.001 0.000 0.243 78 D C -0.397 175.927 176.300 0.039 0.000 1.146 78 D CA 0.855 54.878 54.000 0.039 0.000 0.877 78 D CB 0.840 41.660 40.800 0.033 0.000 1.176 78 D HN 0.406 nan 8.370 nan 0.000 0.461 79 T N 2.968 117.538 114.554 0.026 0.000 2.933 79 T HA 0.367 4.718 4.350 0.001 0.000 0.305 79 T C -2.519 172.192 174.700 0.019 0.000 1.092 79 T CA -1.170 60.945 62.100 0.025 0.000 1.008 79 T CB 2.242 71.122 68.868 0.019 0.000 1.102 79 T HN 0.080 nan 8.240 nan 0.000 0.469 80 P HA 0.196 nan 4.420 nan 0.000 0.268 80 P C 0.109 177.417 177.300 0.013 0.000 1.208 80 P CA -0.020 63.089 63.100 0.016 0.000 0.777 80 P CB 0.317 32.027 31.700 0.017 0.000 0.875 81 K N -0.631 119.775 120.400 0.010 0.000 3.512 81 K HA -0.127 4.194 4.320 0.001 0.000 0.309 81 K C 0.496 177.099 176.600 0.005 0.000 1.350 81 K CA 1.315 57.607 56.287 0.007 0.000 0.960 81 K CB -2.340 30.165 32.500 0.008 0.000 1.290 81 K HN 1.092 nan 8.250 nan 0.000 0.454 82 G N -0.113 108.690 108.800 0.006 0.000 2.465 82 G HA2 0.080 4.041 3.960 0.001 0.000 0.681 82 G HA3 0.080 4.041 3.960 0.001 0.000 0.681 82 G C -3.173 171.728 174.900 0.001 0.000 1.340 82 G CA -0.702 44.400 45.100 0.003 0.000 0.884 82 G HN -0.118 nan 8.290 nan 0.000 0.650 83 P HA 0.496 nan 4.420 nan 0.000 0.277 83 P C -0.363 176.924 177.300 -0.023 0.000 1.240 83 P CA -0.079 63.019 63.100 -0.004 0.000 0.798 83 P CB 0.837 32.538 31.700 0.001 0.000 0.979 84 K N 0.403 120.777 120.400 -0.044 0.000 2.435 84 K HA 0.561 4.882 4.320 0.001 0.000 0.251 84 K C -1.257 175.231 176.600 -0.186 0.000 0.954 84 K CA -1.035 55.200 56.287 -0.088 0.000 0.820 84 K CB 2.020 34.475 32.500 -0.074 0.000 1.292 84 K HN 0.022 nan 8.250 nan 0.000 0.436 85 V N 3.367 123.131 119.914 -0.249 0.000 2.348 85 V HA 0.205 4.326 4.120 0.001 0.000 0.270 85 V C -0.311 175.345 176.094 -0.731 0.000 1.037 85 V CA -0.552 61.461 62.300 -0.477 0.000 0.872 85 V CB 0.729 32.315 31.823 -0.396 0.000 1.002 85 V HN 0.524 nan 8.190 nan 0.000 0.464 86 K N 4.222 124.056 120.400 -0.943 0.000 2.110 86 K HA 0.519 4.840 4.320 0.001 0.000 0.263 86 K C -1.126 174.847 176.600 -1.045 0.000 0.975 86 K CA -0.484 55.306 56.287 -0.828 0.000 0.895 86 K CB 1.904 33.941 32.500 -0.773 0.000 1.060 86 K HN 0.481 nan 8.250 nan 0.000 0.448 87 Y N 1.184 121.381 120.300 -0.172 0.000 2.341 87 Y HA 0.327 4.878 4.550 0.001 0.000 0.337 87 Y C 0.023 175.916 175.900 -0.012 0.000 1.014 87 Y CA -1.046 56.973 58.100 -0.134 0.000 1.111 87 Y CB 1.326 39.714 38.460 -0.119 0.000 1.194 87 Y HN 0.306 nan 8.280 nan 0.000 0.462 88 L N 5.029 126.297 121.223 0.075 0.000 2.262 88 L HA 0.451 4.792 4.340 0.001 0.000 0.288 88 L C -1.666 175.168 176.870 -0.061 0.000 1.035 88 L CA -0.726 54.166 54.840 0.087 0.000 0.820 88 L CB -0.174 41.945 42.059 0.099 0.000 1.204 88 L HN 0.485 nan 8.230 nan 0.000 0.424 89 Y N 5.218 125.477 120.300 -0.068 0.000 2.385 89 Y HA 0.378 4.928 4.550 0.001 0.000 0.341 89 Y C -0.397 175.415 175.900 -0.146 0.000 0.965 89 Y CA -0.325 57.749 58.100 -0.044 0.000 1.180 89 Y CB 0.710 39.175 38.460 0.009 0.000 1.139 89 Y HN 0.430 nan 8.280 nan 0.000 0.502 90 F N 4.089 124.148 119.950 0.181 0.000 2.424 90 F HA 0.295 4.823 4.527 0.002 0.000 0.356 90 F C 0.581 176.434 175.800 0.088 0.000 1.110 90 F CA -0.575 57.492 58.000 0.112 0.000 1.161 90 F CB 0.364 39.403 39.000 0.065 0.000 1.115 90 F HN 0.337 nan 8.300 nan 0.000 0.507 91 I N 3.833 124.530 120.570 0.211 0.000 2.948 91 I HA -0.159 4.012 4.170 0.001 0.000 0.303 91 I C 0.835 177.024 176.117 0.120 0.000 1.224 91 I CA 0.422 61.797 61.300 0.125 0.000 1.442 91 I CB 0.247 38.293 38.000 0.076 0.000 1.328 91 I HN 0.542 nan 8.210 nan 0.000 0.578 92 K N 4.188 124.618 120.400 0.050 0.000 2.489 92 K HA 0.072 4.393 4.320 0.001 0.000 0.278 92 K C 1.044 177.677 176.600 0.054 0.000 1.000 92 K CA 0.996 57.302 56.287 0.031 0.000 1.012 92 K CB 0.288 32.765 32.500 -0.038 0.000 0.903 92 K HN 0.923 nan 8.250 nan 0.000 0.485 93 G N 3.011 111.841 108.800 0.050 0.000 2.184 93 G HA2 -0.287 3.674 3.960 0.001 0.000 0.264 93 G HA3 -0.287 3.674 3.960 0.001 0.000 0.264 93 G C 0.133 175.080 174.900 0.078 0.000 0.975 93 G CA 0.034 45.167 45.100 0.055 0.000 0.642 93 G HN 0.588 nan 8.290 nan 0.000 0.536 94 L N 1.354 122.633 121.223 0.095 0.000 2.584 94 L HA 0.078 4.419 4.340 0.001 0.000 0.272 94 L C 1.237 178.142 176.870 0.058 0.000 1.195 94 L CA -0.346 54.563 54.840 0.115 0.000 0.920 94 L CB 0.188 42.344 42.059 0.161 0.000 1.173 94 L HN 0.424 nan 8.230 nan 0.000 0.489 95 N N 3.553 122.309 118.700 0.094 0.000 2.189 95 N HA -0.223 4.518 4.740 0.001 0.000 0.243 95 N C 0.684 176.192 175.510 -0.002 0.000 1.235 95 N CA 0.560 53.645 53.050 0.058 0.000 0.843 95 N CB 0.485 39.033 38.487 0.102 0.000 1.089 95 N HN 0.630 nan 8.380 nan 0.000 0.454 96 N N 1.729 120.418 118.700 -0.018 0.000 2.396 96 N HA -0.001 4.740 4.740 0.001 0.000 0.180 96 N C 1.540 177.023 175.510 -0.046 0.000 1.028 96 N CA 0.450 53.468 53.050 -0.054 0.000 0.893 96 N CB 0.020 38.482 38.487 -0.042 0.000 0.967 96 N HN 0.563 nan 8.380 nan 0.000 0.440 97 L N -0.279 120.939 121.223 -0.009 0.000 2.084 97 L HA 0.016 4.357 4.340 0.001 0.000 0.202 97 L C 1.623 178.503 176.870 0.017 0.000 1.074 97 L CA 0.712 55.554 54.840 0.003 0.000 0.757 97 L CB -0.300 41.773 42.059 0.024 0.000 0.918 97 L HN 0.169 nan 8.230 nan 0.000 0.444 98 N N 0.330 119.061 118.700 0.052 0.000 2.104 98 N HA -0.270 4.471 4.740 0.001 0.000 0.190 98 N C 1.845 177.385 175.510 0.049 0.000 1.024 98 N CA 1.387 54.487 53.050 0.083 0.000 0.853 98 N CB -0.361 38.215 38.487 0.149 0.000 1.008 98 N HN 0.215 nan 8.380 nan 0.000 0.424 99 R N 0.796 121.275 120.500 -0.034 0.000 2.115 99 R HA -0.123 4.218 4.340 0.001 0.000 0.239 99 R C 2.212 178.435 176.300 -0.129 0.000 1.133 99 R CA 2.225 58.186 56.100 -0.231 0.000 0.935 99 R CB -1.267 28.820 30.300 -0.355 0.000 0.853 99 R HN 0.245 nan 8.270 nan 0.000 0.433 100 G N 0.271 109.017 108.800 -0.090 0.000 2.480 100 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 100 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 100 G C 1.494 176.388 174.900 -0.010 0.000 1.200 100 G CA 1.256 46.327 45.100 -0.050 0.000 0.782 100 G HN 0.307 nan 8.290 nan 0.000 0.554 101 M N 0.466 120.067 119.600 0.001 0.000 2.152 101 M HA -0.241 4.240 4.480 0.001 0.000 0.251 101 M C 2.779 179.068 176.300 -0.018 0.000 1.080 101 M CA 2.348 57.648 55.300 0.001 0.000 1.079 101 M CB -1.151 31.463 32.600 0.024 0.000 1.317 101 M HN 0.306 nan 8.290 nan 0.000 0.404 102 V N 0.020 119.946 119.914 0.019 0.000 2.283 102 V HA -0.216 3.905 4.120 0.001 0.000 0.243 102 V C 2.200 178.271 176.094 -0.038 0.000 1.039 102 V CA 1.605 63.887 62.300 -0.030 0.000 1.016 102 V CB -0.740 31.111 31.823 0.047 0.000 0.650 102 V HN 0.481 nan 8.190 nan 0.000 0.449 103 L N 1.172 122.435 121.223 0.066 0.000 2.051 103 L HA -0.146 4.195 4.340 0.001 0.000 0.214 103 L C 2.705 179.542 176.870 -0.054 0.000 1.076 103 L CA 2.093 56.949 54.840 0.027 0.000 0.758 103 L CB -1.185 40.906 42.059 0.054 0.000 0.890 103 L HN 0.583 nan 8.230 nan 0.000 0.433 104 G N -2.106 106.663 108.800 -0.052 0.000 2.623 104 G HA2 -0.158 3.803 3.960 0.001 0.000 0.214 104 G HA3 -0.158 3.803 3.960 0.001 0.000 0.214 104 G C 1.724 176.572 174.900 -0.087 0.000 1.138 104 G CA 0.725 45.786 45.100 -0.065 0.000 0.794 104 G HN 0.373 nan 8.290 nan 0.000 0.535 105 S N 0.558 116.193 115.700 -0.108 0.000 2.395 105 S HA 0.022 4.492 4.470 0.001 0.000 0.225 105 S C 2.055 176.549 174.600 -0.177 0.000 1.027 105 S CA 1.020 59.135 58.200 -0.142 0.000 0.965 105 S CB -0.213 62.881 63.200 -0.176 0.000 0.812 105 S HN 0.480 nan 8.310 nan 0.000 0.482 106 L N -1.324 119.775 121.223 -0.207 0.000 2.769 106 L HA 0.685 5.026 4.340 0.001 0.000 0.240 106 L C 1.798 178.545 176.870 -0.206 0.000 1.163 106 L CA 0.313 55.021 54.840 -0.220 0.000 0.962 106 L CB -0.283 41.602 42.059 -0.290 0.000 1.258 106 L HN 0.218 nan 8.230 nan 0.000 0.513 107 A N 1.328 124.046 122.820 -0.170 0.000 1.902 107 A HA -0.037 4.284 4.320 0.001 0.000 0.217 107 A C 2.436 179.938 177.584 -0.136 0.000 1.181 107 A CA 1.900 53.840 52.037 -0.161 0.000 0.623 107 A CB -0.532 18.400 19.000 -0.113 0.000 0.818 107 A HN 0.614 nan 8.150 nan 0.000 0.443 108 A N -1.903 120.855 122.820 -0.103 0.000 2.167 108 A HA 0.088 4.409 4.320 0.001 0.000 0.214 108 A C 2.136 179.680 177.584 -0.066 0.000 1.151 108 A CA 1.791 53.784 52.037 -0.073 0.000 0.735 108 A CB -0.783 18.184 19.000 -0.055 0.000 0.802 108 A HN 0.402 nan 8.150 nan 0.000 0.467 109 T N -0.252 114.250 114.554 -0.086 0.000 2.812 109 T HA -0.092 4.258 4.350 0.001 0.000 0.264 109 T C 2.022 176.692 174.700 -0.051 0.000 1.042 109 T CA 1.849 63.916 62.100 -0.056 0.000 1.140 109 T CB -0.418 68.413 68.868 -0.062 0.000 0.870 109 T HN 0.570 nan 8.240 nan 0.000 0.445 110 V N -0.111 119.723 119.914 -0.133 0.000 2.759 110 V HA 0.167 4.287 4.120 0.001 0.000 0.256 110 V C 1.443 177.511 176.094 -0.043 0.000 1.080 110 V CA 1.091 63.310 62.300 -0.135 0.000 1.101 110 V CB -0.593 30.965 31.823 -0.442 0.000 0.698 110 V HN 0.119 nan 8.190 nan 0.000 0.477 111 R N 1.283 121.751 120.500 -0.054 0.000 3.171 111 R HA 0.485 4.826 4.340 0.001 0.000 0.241 111 R C -0.994 175.300 176.300 -0.009 0.000 1.421 111 R CA -0.189 55.895 56.100 -0.026 0.000 1.444 111 R CB -0.221 30.056 30.300 -0.038 0.000 1.247 111 R HN 0.621 nan 8.270 nan 0.000 0.636 112 L N 4.582 125.810 121.223 0.008 0.000 2.470 112 L HA 0.241 4.582 4.340 0.001 0.000 0.256 112 L C -0.499 176.382 176.870 0.018 0.000 1.357 112 L CA -0.355 54.492 54.840 0.012 0.000 0.902 112 L CB 1.235 43.304 42.059 0.016 0.000 1.121 112 L HN 0.445 nan 8.230 nan 0.000 0.507 113 Q N 0.000 119.808 119.800 0.014 0.000 2.315 113 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 113 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 113 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 113 Q HN 0.000 nan 8.270 nan 0.000 0.481