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 1l9j_1_C DATA FIRST_RESID 1 DATA SEQUENCE QEGDPEAGAK AFNQCQTCHV IVDDSGTTIA GRNAKTGPNL YGVVGRTAGT DATA SEQUENCE QADFKGYGEG MKEAGAKGLA WDEEHFVQYV QDPTKFLKEY TGDAKAKGKM DATA SEQUENCE TFKLKKEADA HNIWAYLQQV AVRP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.028 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 E N -0.659 119.550 120.200 0.016 0.000 2.791 2 E HA -0.216 4.134 4.350 0.000 0.000 0.271 2 E C -0.314 176.317 176.600 0.053 0.000 1.044 2 E CA 0.794 57.191 56.400 -0.006 0.000 0.814 2 E CB -1.231 28.459 29.700 -0.017 0.000 1.400 2 E HN 0.882 nan 8.360 nan 0.000 0.423 3 G N 1.272 110.125 108.800 0.089 0.000 2.246 3 G HA2 -0.017 3.943 3.960 0.000 0.000 0.196 3 G HA3 -0.017 3.943 3.960 0.000 0.000 0.196 3 G C -1.271 173.696 174.900 0.111 0.000 2.264 3 G CA -0.459 44.731 45.100 0.151 0.000 1.089 3 G HN 0.087 nan 8.290 nan 0.000 0.599 4 D N 3.801 124.260 120.400 0.099 0.000 2.365 4 D HA 0.290 4.930 4.640 0.000 0.000 0.237 4 D C -0.431 175.917 176.300 0.081 0.000 1.190 4 D CA -1.808 52.236 54.000 0.073 0.000 0.867 4 D CB 2.064 42.897 40.800 0.056 0.000 1.050 4 D HN 0.182 nan 8.370 nan 0.000 0.491 5 P HA -0.180 nan 4.420 nan 0.000 0.214 5 P C 0.911 178.251 177.300 0.068 0.000 1.163 5 P CA 1.091 64.262 63.100 0.119 0.000 0.883 5 P CB 0.516 32.283 31.700 0.112 0.000 0.788 6 E N -0.259 119.963 120.200 0.038 0.000 2.333 6 E HA -0.123 4.227 4.350 0.000 0.000 0.200 6 E C 2.113 178.684 176.600 -0.049 0.000 1.010 6 E CA 1.493 57.884 56.400 -0.015 0.000 0.841 6 E CB -0.854 28.848 29.700 0.003 0.000 0.757 6 E HN 0.306 nan 8.360 nan 0.000 0.508 7 A N -0.222 122.590 122.820 -0.014 0.000 1.911 7 A HA 0.141 4.461 4.320 0.000 0.000 0.212 7 A C 2.390 179.963 177.584 -0.018 0.000 1.189 7 A CA 1.034 53.068 52.037 -0.005 0.000 0.639 7 A CB -0.785 18.234 19.000 0.032 0.000 0.839 7 A HN 0.338 nan 8.150 nan 0.000 0.449 8 G N -0.118 108.685 108.800 0.005 0.000 2.432 8 G HA2 0.012 3.972 3.960 0.000 0.000 0.219 8 G HA3 0.012 3.972 3.960 0.000 0.000 0.219 8 G C 1.672 176.475 174.900 -0.162 0.000 1.135 8 G CA 1.449 46.569 45.100 0.034 0.000 0.767 8 G HN 0.721 nan 8.290 nan 0.000 0.550 9 A N 0.967 123.466 122.820 -0.535 0.000 1.865 9 A HA -0.081 4.239 4.320 0.000 0.000 0.217 9 A C 2.209 179.594 177.584 -0.333 0.000 1.191 9 A CA 2.211 53.647 52.037 -1.002 0.000 0.623 9 A CB -0.541 17.877 19.000 -0.971 0.000 0.826 9 A HN 0.390 nan 8.150 nan 0.000 0.444 10 K N -0.436 119.855 120.400 -0.183 0.000 2.103 10 K HA -0.141 4.179 4.320 0.000 0.000 0.207 10 K C 2.121 178.708 176.600 -0.021 0.000 1.048 10 K CA 1.337 57.580 56.287 -0.073 0.000 0.930 10 K CB -0.339 32.134 32.500 -0.046 0.000 0.716 10 K HN 0.407 nan 8.250 nan 0.000 0.444 11 A N 0.879 123.703 122.820 0.006 0.000 1.845 11 A HA -0.182 4.139 4.320 0.000 0.000 0.215 11 A C 1.971 179.611 177.584 0.094 0.000 1.195 11 A CA 1.483 53.559 52.037 0.065 0.000 0.616 11 A CB -1.052 18.012 19.000 0.107 0.000 0.832 11 A HN 0.503 nan 8.150 nan 0.000 0.443 12 F N 1.621 121.560 119.950 -0.018 0.000 2.214 12 F HA -0.307 4.220 4.527 0.000 0.000 0.302 12 F C 1.831 177.626 175.800 -0.008 0.000 1.063 12 F CA 1.774 59.789 58.000 0.024 0.000 1.319 12 F CB -0.769 38.275 39.000 0.074 0.000 1.046 12 F HN 0.403 nan 8.300 nan 0.000 0.505 13 N N 0.031 118.715 118.700 -0.026 0.000 2.036 13 N HA -0.357 4.383 4.740 0.000 0.000 0.199 13 N C 1.923 177.297 175.510 -0.227 0.000 1.036 13 N CA 1.934 54.921 53.050 -0.105 0.000 0.870 13 N CB -0.408 38.051 38.487 -0.047 0.000 1.055 13 N HN 0.593 nan 8.380 nan 0.000 0.436 14 Q N 0.029 119.712 119.800 -0.194 0.000 2.308 14 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 14 Q C 1.802 177.526 176.000 -0.459 0.000 0.985 14 Q CA 1.371 57.021 55.803 -0.255 0.000 0.881 14 Q CB -0.428 28.221 28.738 -0.147 0.000 0.917 14 Q HN 0.526 nan 8.270 nan 0.000 0.443 15 C N 1.180 120.152 119.300 -0.547 0.000 2.464 15 C HA -0.004 4.456 4.460 0.000 0.000 0.278 15 C C 2.247 176.909 174.990 -0.546 0.000 1.375 15 C CA 0.271 58.915 59.018 -0.623 0.000 1.761 15 C CB -0.669 26.563 27.740 -0.846 0.000 1.944 15 C HN 0.548 nan 8.230 nan 0.000 0.509 16 Q N 0.698 120.177 119.800 -0.536 0.000 2.515 16 Q HA -0.147 4.193 4.340 0.000 0.000 0.215 16 Q C 1.754 177.624 176.000 -0.217 0.000 0.983 16 Q CA 1.297 56.915 55.803 -0.309 0.000 0.905 16 Q CB -0.459 28.163 28.738 -0.193 0.000 0.961 16 Q HN 0.670 nan 8.270 nan 0.000 0.503 17 T N -0.936 113.465 114.554 -0.255 0.000 3.085 17 T HA -0.039 4.311 4.350 0.000 0.000 0.263 17 T C 1.509 176.085 174.700 -0.206 0.000 1.127 17 T CA 0.614 62.594 62.100 -0.199 0.000 1.103 17 T CB 0.135 68.883 68.868 -0.201 0.000 0.921 17 T HN 0.391 nan 8.240 nan 0.000 0.510 18 C N -1.081 118.048 119.300 -0.285 0.000 3.264 18 C HA 0.312 4.772 4.460 0.000 0.000 0.555 18 C C 0.801 175.540 174.990 -0.419 0.000 1.349 18 C CA -0.599 58.210 59.018 -0.348 0.000 2.522 18 C CB -0.016 27.451 27.740 -0.457 0.000 3.588 18 C HN 0.453 nan 8.230 nan 0.000 0.547 19 H N -0.151 118.814 119.070 -0.177 0.000 2.559 19 H HA 0.741 5.297 4.556 0.000 0.000 0.343 19 H C -0.635 174.673 175.328 -0.033 0.000 1.209 19 H CA 0.129 56.114 56.048 -0.106 0.000 1.287 19 H CB 1.653 31.376 29.762 -0.066 0.000 1.650 19 H HN 0.111 nan 8.280 nan 0.000 0.567 20 V N 1.523 121.584 119.914 0.245 0.000 3.147 20 V HA 0.352 4.472 4.120 0.000 0.000 0.299 20 V C -1.367 174.864 176.094 0.228 0.000 1.302 20 V CA -0.629 61.798 62.300 0.213 0.000 1.015 20 V CB 2.514 34.400 31.823 0.104 0.000 1.086 20 V HN 0.576 nan 8.190 nan 0.000 0.437 21 I N 5.155 125.839 120.570 0.190 0.000 2.382 21 I HA 0.656 4.827 4.170 0.000 0.000 0.286 21 I C -1.075 175.055 176.117 0.021 0.000 1.002 21 I CA -0.765 60.598 61.300 0.106 0.000 1.135 21 I CB 1.819 39.835 38.000 0.025 0.000 1.288 21 I HN 0.327 nan 8.210 nan 0.000 0.448 22 V N 4.861 124.759 119.914 -0.026 0.000 2.668 22 V HA 0.228 4.348 4.120 0.000 0.000 0.304 22 V C -0.680 175.133 176.094 -0.469 0.000 1.071 22 V CA -0.902 61.296 62.300 -0.170 0.000 0.894 22 V CB 2.118 33.896 31.823 -0.075 0.000 1.008 22 V HN 0.770 nan 8.190 nan 0.000 0.425 23 D N 2.190 122.128 120.400 -0.769 0.000 2.384 23 D HA 0.094 4.734 4.640 0.000 0.000 0.244 23 D C 0.675 176.688 176.300 -0.479 0.000 1.251 23 D CA -0.536 52.716 54.000 -1.247 0.000 0.961 23 D CB 0.622 40.891 40.800 -0.885 0.000 1.116 23 D HN 0.488 nan 8.370 nan 0.000 0.484 24 D N -0.904 119.341 120.400 -0.258 0.000 2.384 24 D HA -0.119 4.521 4.640 0.000 0.000 0.222 24 D C 1.635 177.895 176.300 -0.067 0.000 0.976 24 D CA 1.001 54.968 54.000 -0.055 0.000 0.915 24 D CB -0.119 40.707 40.800 0.042 0.000 0.896 24 D HN 0.465 nan 8.370 nan 0.000 0.523 25 S N -0.441 115.192 115.700 -0.112 0.000 2.406 25 S HA 0.168 4.638 4.470 0.000 0.000 0.224 25 S C 1.830 176.387 174.600 -0.072 0.000 1.030 25 S CA 0.828 58.981 58.200 -0.078 0.000 0.958 25 S CB 0.415 63.565 63.200 -0.084 0.000 0.811 25 S HN 0.301 nan 8.310 nan 0.000 0.489 26 G N 0.113 108.853 108.800 -0.101 0.000 2.164 26 G HA2 -0.085 3.875 3.960 0.000 0.000 0.154 26 G HA3 -0.085 3.875 3.960 0.000 0.000 0.154 26 G C -0.030 174.823 174.900 -0.079 0.000 1.014 26 G CA -0.117 44.939 45.100 -0.074 0.000 0.683 26 G HN 0.556 nan 8.290 nan 0.000 0.500 27 T N 1.977 116.463 114.554 -0.113 0.000 2.837 27 T HA 0.562 4.912 4.350 0.000 0.000 0.285 27 T C 0.397 175.030 174.700 -0.111 0.000 0.984 27 T CA 0.174 62.215 62.100 -0.098 0.000 1.049 27 T CB 1.502 70.311 68.868 -0.097 0.000 0.947 27 T HN 0.167 nan 8.240 nan 0.000 0.472 28 T N 3.744 118.260 114.554 -0.064 0.000 2.794 28 T HA 0.221 4.571 4.350 0.000 0.000 0.296 28 T C 0.984 175.664 174.700 -0.034 0.000 0.949 28 T CA -0.377 61.699 62.100 -0.039 0.000 1.101 28 T CB 0.380 69.245 68.868 -0.005 0.000 0.905 28 T HN 0.326 nan 8.240 nan 0.000 0.516 29 I N 2.035 122.586 120.570 -0.032 0.000 3.708 29 I HA 0.421 4.591 4.170 0.000 0.000 0.302 29 I C 1.098 177.248 176.117 0.054 0.000 1.255 29 I CA 0.274 61.563 61.300 -0.018 0.000 1.362 29 I CB 0.048 38.010 38.000 -0.064 0.000 1.100 29 I HN 0.752 nan 8.210 nan 0.000 0.434 30 A N -0.365 122.511 122.820 0.093 0.000 2.573 30 A HA 0.717 5.037 4.320 0.000 0.000 0.299 30 A C -0.290 177.423 177.584 0.215 0.000 1.060 30 A CA 0.036 52.190 52.037 0.195 0.000 0.736 30 A CB 0.273 19.465 19.000 0.319 0.000 1.280 30 A HN 0.503 nan 8.150 nan 0.000 0.401 31 G N 0.573 109.473 108.800 0.167 0.000 2.339 31 G HA2 0.406 4.366 3.960 0.000 0.000 0.381 31 G HA3 0.406 4.366 3.960 0.000 0.000 0.381 31 G C -0.822 174.106 174.900 0.048 0.000 1.400 31 G CA -0.494 44.673 45.100 0.111 0.000 1.002 31 G HN 1.116 nan 8.290 nan 0.000 0.633 32 R N 0.826 121.336 120.500 0.017 0.000 2.727 32 R HA 0.332 4.672 4.340 0.000 0.000 0.410 32 R C 0.743 177.042 176.300 -0.002 0.000 1.101 32 R CA -0.144 55.957 56.100 0.001 0.000 1.045 32 R CB 0.264 30.555 30.300 -0.016 0.000 1.380 32 R HN 0.785 nan 8.270 nan 0.000 0.587 33 N N 1.500 120.205 118.700 0.008 0.000 2.725 33 N HA -0.197 4.544 4.740 0.000 0.000 0.251 33 N C -1.236 174.272 175.510 -0.003 0.000 1.031 33 N CA 0.711 53.765 53.050 0.006 0.000 0.720 33 N CB -0.339 38.150 38.487 0.003 0.000 0.930 33 N HN 0.493 nan 8.380 nan 0.000 0.543 34 A N 1.074 123.888 122.820 -0.010 0.000 2.290 34 A HA 0.445 4.765 4.320 0.000 0.000 0.310 34 A C 0.848 178.418 177.584 -0.023 0.000 1.202 34 A CA -0.427 51.590 52.037 -0.033 0.000 0.837 34 A CB 0.784 19.742 19.000 -0.070 0.000 1.139 34 A HN 0.433 nan 8.150 nan 0.000 0.509 35 K N 1.378 121.771 120.400 -0.011 0.000 2.413 35 K HA 0.074 4.394 4.320 0.000 0.000 0.204 35 K C 0.926 177.558 176.600 0.053 0.000 1.041 35 K CA 0.220 56.523 56.287 0.028 0.000 1.082 35 K CB 0.598 33.128 32.500 0.051 0.000 0.871 35 K HN 0.713 nan 8.250 nan 0.000 0.535 36 T N 0.759 115.304 114.554 -0.016 0.000 2.778 36 T HA -0.117 4.233 4.350 0.000 0.000 0.269 36 T C 1.024 175.737 174.700 0.023 0.000 1.050 36 T CA 1.427 63.524 62.100 -0.004 0.000 1.137 36 T CB 0.040 68.861 68.868 -0.079 0.000 0.860 36 T HN 0.435 nan 8.240 nan 0.000 0.468 37 G N 1.039 109.712 108.800 -0.212 0.000 2.816 37 G HA2 0.609 4.569 3.960 0.000 0.000 0.288 37 G HA3 0.609 4.569 3.960 0.000 0.000 0.288 37 G C -3.006 171.433 174.900 -0.768 0.000 1.334 37 G CA -1.522 43.238 45.100 -0.565 0.000 0.978 37 G HN -0.062 nan 8.290 nan 0.000 0.493 38 P HA 0.100 nan 4.420 nan 0.000 0.276 38 P C -0.686 176.574 177.300 -0.067 0.000 1.252 38 P CA -0.644 62.014 63.100 -0.737 0.000 0.802 38 P CB 1.077 32.300 31.700 -0.794 0.000 1.035 39 N N 1.693 120.395 118.700 0.004 0.000 2.452 39 N HA 0.022 4.762 4.740 0.000 0.000 0.266 39 N C 0.911 176.453 175.510 0.054 0.000 1.175 39 N CA 0.119 53.218 53.050 0.081 0.000 0.945 39 N CB -0.007 38.542 38.487 0.103 0.000 1.063 39 N HN 0.347 nan 8.380 nan 0.000 0.472 40 L N 3.260 124.510 121.223 0.046 0.000 2.599 40 L HA 0.023 4.363 4.340 0.000 0.000 0.230 40 L C 0.443 177.270 176.870 -0.072 0.000 1.141 40 L CA -0.120 54.681 54.840 -0.064 0.000 0.877 40 L CB -0.478 41.525 42.059 -0.094 0.000 1.009 40 L HN 0.549 nan 8.230 nan 0.000 0.447 41 Y N 1.335 121.575 120.300 -0.100 0.000 2.569 41 Y HA 0.294 4.844 4.550 0.000 0.000 0.332 41 Y C 1.254 177.094 175.900 -0.100 0.000 1.120 41 Y CA 0.416 58.442 58.100 -0.124 0.000 1.416 41 Y CB 0.410 38.819 38.460 -0.086 0.000 1.210 41 Y HN 0.215 nan 8.280 nan 0.000 0.528 42 G N 3.699 112.061 108.800 -0.730 0.000 2.159 42 G HA2 -0.327 3.633 3.960 0.000 0.000 0.256 42 G HA3 -0.327 3.633 3.960 0.000 0.000 0.256 42 G C 0.830 175.579 174.900 -0.252 0.000 0.977 42 G CA 0.405 45.181 45.100 -0.539 0.000 0.652 42 G HN 0.969 nan 8.290 nan 0.000 0.531 43 V N 0.281 120.059 119.914 -0.228 0.000 2.490 43 V HA -0.000 4.120 4.120 0.000 0.000 0.250 43 V C 1.887 177.962 176.094 -0.032 0.000 1.061 43 V CA 1.900 64.125 62.300 -0.126 0.000 1.064 43 V CB -0.112 31.573 31.823 -0.230 0.000 0.670 43 V HN 0.527 nan 8.190 nan 0.000 0.461 44 V N 2.080 121.895 119.914 -0.165 0.000 2.493 44 V HA 0.405 4.525 4.120 0.000 0.000 0.292 44 V C 1.593 177.704 176.094 0.028 0.000 1.016 44 V CA 1.064 63.311 62.300 -0.089 0.000 1.097 44 V CB -0.451 31.125 31.823 -0.412 0.000 0.947 44 V HN 0.817 nan 8.190 nan 0.000 0.479 45 G N 3.954 112.866 108.800 0.186 0.000 2.184 45 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 45 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 45 G C 0.520 175.467 174.900 0.078 0.000 0.975 45 G CA 0.534 45.699 45.100 0.108 0.000 0.642 45 G HN 0.754 nan 8.290 nan 0.000 0.536 46 R N 0.583 121.161 120.500 0.130 0.000 2.500 46 R HA 0.494 4.835 4.340 0.000 0.000 0.275 46 R C -0.198 176.177 176.300 0.125 0.000 1.051 46 R CA 0.041 56.214 56.100 0.121 0.000 1.088 46 R CB 0.365 30.748 30.300 0.138 0.000 1.063 46 R HN 0.090 nan 8.270 nan 0.000 0.511 47 T N 2.465 117.049 114.554 0.049 0.000 2.832 47 T HA 0.211 4.561 4.350 0.000 0.000 0.296 47 T C -0.116 174.579 174.700 -0.008 0.000 0.968 47 T CA -0.135 61.942 62.100 -0.038 0.000 1.107 47 T CB 1.092 69.937 68.868 -0.038 0.000 0.916 47 T HN 0.681 nan 8.240 nan 0.000 0.517 48 A N 2.834 125.556 122.820 -0.163 0.000 2.580 48 A HA 0.442 4.762 4.320 0.000 0.000 0.244 48 A C 1.482 179.008 177.584 -0.096 0.000 1.045 48 A CA 0.289 52.316 52.037 -0.017 0.000 0.761 48 A CB -0.929 17.894 19.000 -0.294 0.000 0.962 48 A HN 1.698 nan 8.150 nan 0.000 0.512 49 G N 2.357 111.026 108.800 -0.220 0.000 2.298 49 G HA2 -0.095 3.865 3.960 0.000 0.000 0.287 49 G HA3 -0.095 3.865 3.960 0.000 0.000 0.287 49 G C 0.496 174.996 174.900 -0.666 0.000 1.075 49 G CA 1.110 45.521 45.100 -1.149 0.000 0.960 49 G HN 2.313 nan 8.290 nan 0.000 0.502 50 T N -3.755 110.715 114.554 -0.141 0.000 3.209 50 T HA 0.364 4.714 4.350 0.000 0.000 0.295 50 T C 0.519 175.356 174.700 0.227 0.000 0.977 50 T CA 0.048 62.187 62.100 0.064 0.000 0.922 50 T CB 0.625 69.515 68.868 0.038 0.000 1.152 50 T HN 0.304 nan 8.240 nan 0.000 0.527 51 Q N 1.540 121.587 119.800 0.411 0.000 2.262 51 Q HA 0.425 4.765 4.340 0.000 0.000 0.272 51 Q C 1.504 177.703 176.000 0.331 0.000 1.076 51 Q CA 0.372 56.386 55.803 0.353 0.000 0.905 51 Q CB 1.267 30.228 28.738 0.372 0.000 1.182 51 Q HN 0.518 nan 8.270 nan 0.000 0.390 52 A N 4.991 127.938 122.820 0.212 0.000 1.958 52 A HA -0.229 4.091 4.320 0.000 0.000 0.221 52 A C 1.330 179.008 177.584 0.157 0.000 1.178 52 A CA 2.051 54.188 52.037 0.166 0.000 0.642 52 A CB -0.058 19.012 19.000 0.117 0.000 0.816 52 A HN 0.779 nan 8.150 nan 0.000 0.453 53 D N -1.664 118.834 120.400 0.164 0.000 2.137 53 D HA -0.000 4.640 4.640 0.000 0.000 0.202 53 D C 0.356 176.752 176.300 0.160 0.000 0.970 53 D CA 0.301 54.385 54.000 0.139 0.000 0.837 53 D CB -0.266 40.610 40.800 0.127 0.000 0.981 53 D HN 0.365 nan 8.370 nan 0.000 0.475 54 F N 2.422 122.367 119.950 -0.009 0.000 2.541 54 F HA 0.018 4.545 4.527 0.000 0.000 0.378 54 F C 1.145 176.870 175.800 -0.124 0.000 1.068 54 F CA -0.027 57.887 58.000 -0.144 0.000 1.199 54 F CB 0.608 39.378 39.000 -0.383 0.000 1.091 54 F HN -0.357 nan 8.300 nan 0.000 0.555 55 K N 4.716 124.765 120.400 -0.586 0.000 2.455 55 K HA 0.257 4.577 4.320 0.000 0.000 0.206 55 K C 0.975 177.212 176.600 -0.605 0.000 1.027 55 K CA 0.383 56.417 56.287 -0.422 0.000 1.113 55 K CB 0.843 33.218 32.500 -0.208 0.000 0.850 55 K HN 0.728 nan 8.250 nan 0.000 0.503 56 G N 0.419 108.431 108.800 -1.314 0.000 3.993 56 G HA2 0.091 4.051 3.960 0.000 0.000 0.294 56 G HA3 0.091 4.051 3.960 0.000 0.000 0.294 56 G C -0.443 174.216 174.900 -0.403 0.000 1.043 56 G CA -0.242 44.363 45.100 -0.825 0.000 0.839 56 G HN -0.006 nan 8.290 nan 0.000 0.516 57 Y N 1.008 121.215 120.300 -0.156 0.000 2.497 57 Y HA 0.376 4.926 4.550 0.000 0.000 0.334 57 Y C 1.455 177.435 175.900 0.133 0.000 1.199 57 Y CA 0.298 58.516 58.100 0.197 0.000 1.425 57 Y CB 0.842 39.442 38.460 0.233 0.000 1.291 57 Y HN 0.144 nan 8.280 nan 0.000 0.562 58 G N 1.652 110.681 108.800 0.383 0.000 2.580 58 G HA2 0.105 4.065 3.960 0.000 0.000 0.278 58 G HA3 0.105 4.065 3.960 0.000 0.000 0.278 58 G C 0.541 175.560 174.900 0.200 0.000 1.212 58 G CA -0.519 44.727 45.100 0.244 0.000 0.939 58 G HN 0.631 nan 8.290 nan 0.000 0.513 59 E N 0.546 120.833 120.200 0.144 0.000 2.106 59 E HA -0.084 4.266 4.350 0.000 0.000 0.192 59 E C 2.611 179.278 176.600 0.112 0.000 0.984 59 E CA 1.180 57.645 56.400 0.109 0.000 0.806 59 E CB -0.635 29.114 29.700 0.081 0.000 0.750 59 E HN 0.526 nan 8.360 nan 0.000 0.458 60 G N 1.065 109.947 108.800 0.137 0.000 2.421 60 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 60 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 60 G C 1.635 176.635 174.900 0.165 0.000 1.171 60 G CA 1.144 46.331 45.100 0.145 0.000 0.775 60 G HN 0.190 nan 8.290 nan 0.000 0.543 61 M N 0.781 120.507 119.600 0.210 0.000 2.108 61 M HA 0.034 4.514 4.480 0.000 0.000 0.261 61 M C 2.356 178.688 176.300 0.054 0.000 1.066 61 M CA 1.617 57.033 55.300 0.192 0.000 1.107 61 M CB -0.266 32.510 32.600 0.294 0.000 1.356 61 M HN 0.195 nan 8.290 nan 0.000 0.406 62 K N -0.534 119.893 120.400 0.045 0.000 2.007 62 K HA -0.106 4.215 4.320 0.000 0.000 0.206 62 K C 1.950 178.555 176.600 0.008 0.000 1.047 62 K CA 1.714 57.993 56.287 -0.013 0.000 0.937 62 K CB -0.332 32.187 32.500 0.032 0.000 0.718 62 K HN 0.454 nan 8.250 nan 0.000 0.438 63 E N 0.655 120.878 120.200 0.038 0.000 2.153 63 E HA -0.159 4.191 4.350 0.000 0.000 0.194 63 E C 1.969 178.591 176.600 0.036 0.000 0.988 63 E CA 0.948 57.366 56.400 0.029 0.000 0.811 63 E CB -0.069 29.650 29.700 0.031 0.000 0.746 63 E HN 0.340 nan 8.360 nan 0.000 0.466 64 A N 0.966 123.833 122.820 0.078 0.000 2.014 64 A HA 0.006 4.326 4.320 0.000 0.000 0.218 64 A C 2.317 179.985 177.584 0.140 0.000 1.163 64 A CA 1.321 53.458 52.037 0.167 0.000 0.652 64 A CB -0.546 18.596 19.000 0.237 0.000 0.808 64 A HN 0.332 nan 8.150 nan 0.000 0.449 65 G N -0.594 108.213 108.800 0.011 0.000 2.396 65 G HA2 0.141 4.101 3.960 0.000 0.000 0.214 65 G HA3 0.141 4.101 3.960 0.000 0.000 0.214 65 G C 1.641 176.525 174.900 -0.027 0.000 1.166 65 G CA 0.943 46.008 45.100 -0.059 0.000 0.793 65 G HN 0.712 nan 8.290 nan 0.000 0.533 66 A N 0.306 123.117 122.820 -0.014 0.000 2.125 66 A HA 0.063 4.383 4.320 0.000 0.000 0.219 66 A C 2.141 179.716 177.584 -0.014 0.000 1.156 66 A CA 1.560 53.589 52.037 -0.014 0.000 0.671 66 A CB -0.239 18.755 19.000 -0.009 0.000 0.794 66 A HN 0.356 nan 8.150 nan 0.000 0.459 67 K N -1.814 118.583 120.400 -0.004 0.000 2.400 67 K HA 0.181 4.501 4.320 0.000 0.000 0.194 67 K C 0.774 177.367 176.600 -0.012 0.000 1.033 67 K CA 0.575 56.841 56.287 -0.034 0.000 1.021 67 K CB 0.081 32.521 32.500 -0.100 0.000 0.808 67 K HN 0.621 nan 8.250 nan 0.000 0.505 68 G N 1.438 110.250 108.800 0.019 0.000 2.157 68 G HA2 -0.146 3.814 3.960 0.000 0.000 0.118 68 G HA3 -0.146 3.814 3.960 0.000 0.000 0.118 68 G C -0.807 174.087 174.900 -0.010 0.000 1.032 68 G CA -0.639 44.464 45.100 0.005 0.000 0.697 68 G HN 0.102 nan 8.290 nan 0.000 0.495 69 L N 1.348 122.533 121.223 -0.064 0.000 2.292 69 L HA 0.867 5.207 4.340 0.000 0.000 0.284 69 L C 0.230 176.843 176.870 -0.428 0.000 1.065 69 L CA -0.065 54.555 54.840 -0.366 0.000 0.806 69 L CB 1.372 43.040 42.059 -0.652 0.000 1.175 69 L HN 0.927 nan 8.230 nan 0.000 0.431 70 A N 5.035 127.579 122.820 -0.461 0.000 2.651 70 A HA 0.383 4.703 4.320 0.000 0.000 0.290 70 A C -1.395 176.036 177.584 -0.255 0.000 1.185 70 A CA -0.587 51.272 52.037 -0.297 0.000 0.746 70 A CB -0.171 18.750 19.000 -0.131 0.000 1.213 70 A HN 0.738 nan 8.150 nan 0.000 0.429 71 W N 2.632 123.886 121.300 -0.077 0.000 2.595 71 W HA 0.138 4.798 4.660 0.000 0.000 0.362 71 W C 0.176 176.691 176.519 -0.005 0.000 1.109 71 W CA 1.021 58.343 57.345 -0.038 0.000 1.150 71 W CB 0.101 29.596 29.460 0.060 0.000 1.185 71 W HN 0.765 nan 8.180 nan 0.000 0.587 72 D N 0.161 120.564 120.400 0.006 0.000 2.477 72 D HA 0.186 4.826 4.640 0.000 0.000 0.234 72 D C 0.835 176.731 176.300 -0.673 0.000 1.048 72 D CA -0.902 52.995 54.000 -0.172 0.000 0.959 72 D CB 0.837 41.629 40.800 -0.015 0.000 1.408 72 D HN 0.422 nan 8.370 nan 0.000 0.496 73 E N 0.345 119.875 120.200 -1.117 0.000 2.082 73 E HA -0.441 3.909 4.350 0.000 0.000 0.215 73 E C 1.430 177.795 176.600 -0.391 0.000 1.048 73 E CA 2.258 57.948 56.400 -1.184 0.000 0.869 73 E CB 0.023 29.366 29.700 -0.596 0.000 0.773 73 E HN 0.682 nan 8.360 nan 0.000 0.466 74 E N -0.783 119.338 120.200 -0.132 0.000 2.045 74 E HA -0.324 4.026 4.350 0.000 0.000 0.212 74 E C 2.038 178.622 176.600 -0.028 0.000 1.039 74 E CA 2.220 58.609 56.400 -0.019 0.000 0.860 74 E CB -0.257 29.475 29.700 0.052 0.000 0.776 74 E HN 0.474 nan 8.360 nan 0.000 0.467 75 H N -1.268 117.787 119.070 -0.025 0.000 2.423 75 H HA -0.053 4.503 4.556 0.000 0.000 0.297 75 H C 1.563 176.893 175.328 0.003 0.000 1.075 75 H CA 1.360 57.438 56.048 0.051 0.000 1.342 75 H CB -0.356 29.396 29.762 -0.016 0.000 1.395 75 H HN 0.290 nan 8.280 nan 0.000 0.530 76 F N 0.800 120.757 119.950 0.011 0.000 2.102 76 F HA -0.201 4.326 4.527 0.000 0.000 0.298 76 F C 2.060 177.809 175.800 -0.084 0.000 1.105 76 F CA 1.015 59.025 58.000 0.015 0.000 1.239 76 F CB -0.638 38.216 39.000 -0.244 0.000 0.991 76 F HN -0.063 nan 8.300 nan 0.000 0.474 77 V N 0.562 120.338 119.914 -0.231 0.000 2.490 77 V HA -0.266 3.854 4.120 0.000 0.000 0.250 77 V C 2.338 178.273 176.094 -0.266 0.000 1.061 77 V CA 1.813 63.901 62.300 -0.354 0.000 1.064 77 V CB -0.720 30.878 31.823 -0.375 0.000 0.670 77 V HN 0.387 nan 8.190 nan 0.000 0.461 78 Q N -1.400 118.304 119.800 -0.160 0.000 2.245 78 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 78 Q C 1.997 177.930 176.000 -0.112 0.000 0.955 78 Q CA 1.313 57.093 55.803 -0.037 0.000 0.870 78 Q CB -0.283 28.570 28.738 0.191 0.000 0.945 78 Q HN 0.790 nan 8.270 nan 0.000 0.461 79 Y N 1.284 121.249 120.300 -0.559 0.000 2.206 79 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 79 Y C 2.042 177.750 175.900 -0.321 0.000 1.123 79 Y CA 1.343 59.083 58.100 -0.601 0.000 1.142 79 Y CB -0.017 38.062 38.460 -0.636 0.000 1.006 79 Y HN -0.035 nan 8.280 nan 0.000 0.518 80 V N -1.235 118.399 119.914 -0.467 0.000 3.305 80 V HA -0.134 3.986 4.120 0.000 0.000 0.269 80 V C 1.481 177.383 176.094 -0.320 0.000 1.157 80 V CA 1.602 63.645 62.300 -0.427 0.000 1.157 80 V CB -0.702 30.861 31.823 -0.433 0.000 0.772 80 V HN 0.470 nan 8.190 nan 0.000 0.498 81 Q N 0.330 119.966 119.800 -0.273 0.000 2.302 81 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 81 Q C 0.422 176.311 176.000 -0.185 0.000 0.936 81 Q CA 1.043 56.728 55.803 -0.197 0.000 0.886 81 Q CB 0.445 29.104 28.738 -0.131 0.000 0.986 81 Q HN 0.717 nan 8.270 nan 0.000 0.487 82 D N -1.343 118.946 120.400 -0.184 0.000 2.684 82 D HA 0.085 4.725 4.640 0.000 0.000 0.233 82 D C -2.475 173.763 176.300 -0.103 0.000 1.374 82 D CA -1.136 52.784 54.000 -0.133 0.000 0.906 82 D CB 0.977 41.745 40.800 -0.054 0.000 1.526 82 D HN -0.225 nan 8.370 nan 0.000 0.518 83 P HA -0.195 nan 4.420 nan 0.000 0.209 83 P C 1.500 178.895 177.300 0.159 0.000 1.167 83 P CA 2.073 65.004 63.100 -0.282 0.000 0.941 83 P CB 0.186 31.639 31.700 -0.413 0.000 0.787 84 T N -0.405 114.214 114.554 0.108 0.000 2.649 84 T HA -0.277 4.073 4.350 0.000 0.000 0.268 84 T C 1.736 176.523 174.700 0.144 0.000 1.036 84 T CA 2.033 64.217 62.100 0.140 0.000 1.157 84 T CB -0.702 68.216 68.868 0.083 0.000 0.861 84 T HN 0.239 nan 8.240 nan 0.000 0.445 85 K N -0.190 120.278 120.400 0.113 0.000 1.973 85 K HA -0.108 4.212 4.320 0.000 0.000 0.212 85 K C 2.065 178.757 176.600 0.154 0.000 1.047 85 K CA 1.622 57.970 56.287 0.102 0.000 0.937 85 K CB -0.430 32.114 32.500 0.072 0.000 0.721 85 K HN 0.304 nan 8.250 nan 0.000 0.440 86 F N 1.863 121.866 119.950 0.088 0.000 2.045 86 F HA -0.300 4.227 4.527 0.000 0.000 0.297 86 F C 1.806 177.735 175.800 0.214 0.000 1.114 86 F CA 1.759 59.852 58.000 0.155 0.000 1.207 86 F CB -0.456 38.684 39.000 0.234 0.000 0.964 86 F HN 0.044 nan 8.300 nan 0.000 0.486 87 L N -0.218 121.203 121.223 0.331 0.000 2.187 87 L HA -0.234 4.106 4.340 0.000 0.000 0.213 87 L C 2.372 179.282 176.870 0.067 0.000 1.100 87 L CA 1.458 56.426 54.840 0.215 0.000 0.765 87 L CB -0.512 41.775 42.059 0.380 0.000 0.904 87 L HN 0.225 nan 8.230 nan 0.000 0.437 88 K N -0.408 120.024 120.400 0.054 0.000 2.021 88 K HA -0.107 4.213 4.320 0.000 0.000 0.205 88 K C 1.946 178.525 176.600 -0.035 0.000 1.047 88 K CA 1.023 57.321 56.287 0.019 0.000 0.943 88 K CB -0.044 32.475 32.500 0.032 0.000 0.725 88 K HN 0.275 nan 8.250 nan 0.000 0.439 89 E N 0.267 120.433 120.200 -0.056 0.000 2.012 89 E HA -0.258 4.092 4.350 0.000 0.000 0.197 89 E C 2.005 178.532 176.600 -0.122 0.000 1.007 89 E CA 1.636 57.988 56.400 -0.080 0.000 0.816 89 E CB -0.337 29.321 29.700 -0.070 0.000 0.762 89 E HN 0.275 nan 8.360 nan 0.000 0.451 90 Y N 1.292 121.385 120.300 -0.344 0.000 2.256 90 Y HA -0.251 4.300 4.550 0.000 0.000 0.288 90 Y C 2.607 178.382 175.900 -0.208 0.000 1.155 90 Y CA 1.923 59.820 58.100 -0.338 0.000 1.203 90 Y CB -0.295 37.781 38.460 -0.640 0.000 0.980 90 Y HN -0.018 nan 8.280 nan 0.000 0.530 91 T N -1.446 113.018 114.554 -0.149 0.000 2.985 91 T HA 0.119 4.469 4.350 0.000 0.000 0.266 91 T C 1.654 176.262 174.700 -0.155 0.000 1.076 91 T CA 1.487 63.506 62.100 -0.136 0.000 1.135 91 T CB -0.794 68.066 68.868 -0.013 0.000 0.890 91 T HN 0.708 nan 8.240 nan 0.000 0.480 92 G N 1.061 109.783 108.800 -0.130 0.000 2.225 92 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 92 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 92 G C -0.029 174.834 174.900 -0.061 0.000 0.988 92 G CA 0.328 45.366 45.100 -0.104 0.000 0.625 92 G HN 0.618 nan 8.290 nan 0.000 0.527 93 D N 0.686 121.060 120.400 -0.044 0.000 2.232 93 D HA 0.657 5.297 4.640 0.000 0.000 0.242 93 D C 1.336 177.633 176.300 -0.006 0.000 1.093 93 D CA 0.328 54.317 54.000 -0.020 0.000 0.845 93 D CB 1.176 41.972 40.800 -0.007 0.000 1.124 93 D HN 0.351 nan 8.370 nan 0.000 0.467 94 A N 4.119 126.936 122.820 -0.004 0.000 2.167 94 A HA -0.100 4.220 4.320 0.000 0.000 0.214 94 A C 1.342 178.934 177.584 0.014 0.000 1.151 94 A CA 0.692 52.731 52.037 0.003 0.000 0.735 94 A CB -0.142 18.858 19.000 -0.001 0.000 0.802 94 A HN 0.614 nan 8.150 nan 0.000 0.467 95 K N -0.664 119.746 120.400 0.017 0.000 2.593 95 K HA 0.634 4.954 4.320 0.000 0.000 0.208 95 K C 0.257 176.880 176.600 0.037 0.000 1.051 95 K CA 0.168 56.470 56.287 0.024 0.000 1.111 95 K CB 0.266 32.778 32.500 0.020 0.000 0.849 95 K HN 0.153 nan 8.250 nan 0.000 0.479 96 A N 1.519 124.365 122.820 0.044 0.000 2.351 96 A HA 0.429 4.749 4.320 0.000 0.000 0.257 96 A C -0.541 177.093 177.584 0.084 0.000 1.087 96 A CA -0.229 51.847 52.037 0.065 0.000 0.798 96 A CB 0.641 19.683 19.000 0.070 0.000 1.033 96 A HN 0.320 nan 8.150 nan 0.000 0.488 97 K N 0.059 120.523 120.400 0.106 0.000 2.426 97 K HA 0.637 4.957 4.320 0.000 0.000 0.251 97 K C -0.284 176.416 176.600 0.166 0.000 0.941 97 K CA 0.231 56.589 56.287 0.118 0.000 0.808 97 K CB 1.975 34.533 32.500 0.096 0.000 1.265 97 K HN 0.966 nan 8.250 nan 0.000 0.432 98 G N 2.128 111.035 108.800 0.177 0.000 2.448 98 G HA2 0.364 4.324 3.960 0.000 0.000 0.324 98 G HA3 0.364 4.324 3.960 0.000 0.000 0.324 98 G C -0.470 174.549 174.900 0.199 0.000 1.203 98 G CA -0.612 44.630 45.100 0.237 0.000 0.954 98 G HN 0.619 nan 8.290 nan 0.000 0.480 99 K N 0.937 121.480 120.400 0.237 0.000 2.367 99 K HA 0.135 4.455 4.320 0.000 0.000 0.194 99 K C 1.106 177.812 176.600 0.178 0.000 1.027 99 K CA -0.177 56.226 56.287 0.192 0.000 1.075 99 K CB 0.390 33.014 32.500 0.208 0.000 0.845 99 K HN 0.485 nan 8.250 nan 0.000 0.529 100 M N 3.105 122.830 119.600 0.209 0.000 2.685 100 M HA -0.010 4.470 4.480 0.000 0.000 0.316 100 M C 0.093 176.463 176.300 0.117 0.000 1.523 100 M CA 0.442 55.844 55.300 0.170 0.000 1.472 100 M CB 0.140 32.866 32.600 0.210 0.000 1.525 100 M HN -0.041 nan 8.290 nan 0.000 0.471 101 T N 2.621 117.241 114.554 0.109 0.000 4.475 101 T HA 0.281 4.631 4.350 0.000 0.000 0.254 101 T C -0.687 174.116 174.700 0.172 0.000 1.160 101 T CA -0.314 61.845 62.100 0.098 0.000 1.091 101 T CB -0.880 68.033 68.868 0.075 0.000 1.377 101 T HN 0.531 nan 8.240 nan 0.000 1.057 102 F N 0.387 120.305 119.950 -0.052 0.000 2.665 102 F HA 0.593 5.120 4.527 0.000 0.000 0.308 102 F C -1.653 174.086 175.800 -0.102 0.000 1.112 102 F CA -1.299 56.660 58.000 -0.068 0.000 0.972 102 F CB 1.865 40.827 39.000 -0.064 0.000 1.295 102 F HN 0.107 nan 8.300 nan 0.000 0.440 103 K N 5.031 124.820 120.400 -1.019 0.000 2.578 103 K HA 0.467 4.787 4.320 0.000 0.000 0.250 103 K C -1.880 174.184 176.600 -0.893 0.000 0.955 103 K CA -0.931 54.933 56.287 -0.705 0.000 0.825 103 K CB 2.301 34.552 32.500 -0.414 0.000 1.151 103 K HN 0.522 nan 8.250 nan 0.000 0.432 104 L N 4.541 125.457 121.223 -0.512 0.000 2.283 104 L HA 0.171 4.511 4.340 0.000 0.000 0.287 104 L C 1.057 177.803 176.870 -0.206 0.000 1.073 104 L CA 0.312 54.988 54.840 -0.273 0.000 0.822 104 L CB 0.514 42.538 42.059 -0.059 0.000 1.186 104 L HN 0.495 nan 8.230 nan 0.000 0.436 105 K N 3.146 123.441 120.400 -0.175 0.000 2.001 105 K HA -0.016 4.304 4.320 0.000 0.000 0.208 105 K C 0.243 176.803 176.600 -0.067 0.000 1.048 105 K CA 1.016 57.233 56.287 -0.118 0.000 0.932 105 K CB 0.001 32.442 32.500 -0.098 0.000 0.715 105 K HN 0.527 nan 8.250 nan 0.000 0.437 106 K N 2.006 122.384 120.400 -0.036 0.000 2.379 106 K HA -0.033 4.287 4.320 0.000 0.000 0.284 106 K C 1.115 177.714 176.600 -0.001 0.000 1.044 106 K CA 0.093 56.377 56.287 -0.005 0.000 0.974 106 K CB 0.927 33.440 32.500 0.021 0.000 0.962 106 K HN 0.190 nan 8.250 nan 0.000 0.474 107 E N 3.302 123.509 120.200 0.011 0.000 2.150 107 E HA -0.187 4.163 4.350 0.000 0.000 0.193 107 E C 1.528 178.181 176.600 0.089 0.000 0.985 107 E CA 1.030 57.441 56.400 0.018 0.000 0.814 107 E CB 0.170 29.900 29.700 0.049 0.000 0.752 107 E HN 0.727 nan 8.360 nan 0.000 0.466 108 A N 1.568 124.459 122.820 0.120 0.000 1.877 108 A HA -0.221 4.100 4.320 0.000 0.000 0.216 108 A C 1.900 179.580 177.584 0.160 0.000 1.186 108 A CA 1.712 53.852 52.037 0.170 0.000 0.620 108 A CB -0.627 18.441 19.000 0.114 0.000 0.822 108 A HN 0.292 nan 8.150 nan 0.000 0.443 109 D N 0.158 120.622 120.400 0.107 0.000 2.154 109 D HA -0.226 4.414 4.640 0.000 0.000 0.190 109 D C 2.275 178.667 176.300 0.155 0.000 1.003 109 D CA 1.866 55.935 54.000 0.115 0.000 0.849 109 D CB -0.494 40.358 40.800 0.086 0.000 0.942 109 D HN 0.416 nan 8.370 nan 0.000 0.446 110 A N 1.292 124.167 122.820 0.091 0.000 1.859 110 A HA -0.258 4.062 4.320 0.000 0.000 0.217 110 A C 2.024 179.765 177.584 0.262 0.000 1.198 110 A CA 1.866 53.959 52.037 0.093 0.000 0.629 110 A CB -1.086 17.817 19.000 -0.161 0.000 0.830 110 A HN 0.364 nan 8.150 nan 0.000 0.446 111 H N 0.267 119.488 119.070 0.253 0.000 2.422 111 H HA -0.103 4.453 4.556 0.000 0.000 0.298 111 H C 1.914 177.414 175.328 0.287 0.000 1.098 111 H CA 1.677 57.892 56.048 0.278 0.000 1.315 111 H CB -0.202 29.663 29.762 0.172 0.000 1.382 111 H HN 0.520 nan 8.280 nan 0.000 0.523 112 N N 0.673 119.572 118.700 0.333 0.000 2.135 112 N HA -0.077 4.663 4.740 0.000 0.000 0.186 112 N C 2.273 177.937 175.510 0.257 0.000 1.027 112 N CA 0.556 53.752 53.050 0.244 0.000 0.849 112 N CB -0.315 38.274 38.487 0.170 0.000 1.002 112 N HN 0.345 nan 8.380 nan 0.000 0.425 113 I N 0.455 121.213 120.570 0.313 0.000 2.179 113 I HA -0.250 3.920 4.170 0.000 0.000 0.242 113 I C 2.447 178.732 176.117 0.281 0.000 1.088 113 I CA 0.923 62.431 61.300 0.348 0.000 1.357 113 I CB -0.258 38.021 38.000 0.464 0.000 1.051 113 I HN 0.308 nan 8.210 nan 0.000 0.409 114 W N 2.390 123.778 121.300 0.147 0.000 2.325 114 W HA -0.321 4.340 4.660 0.000 0.000 0.299 114 W C 2.476 178.932 176.519 -0.104 0.000 1.215 114 W CA 1.966 59.202 57.345 -0.182 0.000 1.244 114 W CB -0.070 29.345 29.460 -0.076 0.000 1.140 114 W HN 0.181 nan 8.180 nan 0.000 0.523 115 A N -0.002 122.834 122.820 0.027 0.000 1.877 115 A HA -0.297 4.023 4.320 0.000 0.000 0.216 115 A C 1.818 179.320 177.584 -0.136 0.000 1.186 115 A CA 1.741 53.736 52.037 -0.070 0.000 0.620 115 A CB -1.828 17.228 19.000 0.092 0.000 0.822 115 A HN 0.503 nan 8.150 nan 0.000 0.443 116 Y N 0.633 120.838 120.300 -0.157 0.000 2.207 116 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 116 Y C 1.904 177.613 175.900 -0.319 0.000 1.156 116 Y CA 1.669 59.657 58.100 -0.187 0.000 1.182 116 Y CB -0.399 37.983 38.460 -0.131 0.000 0.979 116 Y HN 0.228 nan 8.280 nan 0.000 0.521 117 L N -0.243 120.683 121.223 -0.494 0.000 2.046 117 L HA -0.268 4.072 4.340 0.000 0.000 0.208 117 L C 2.579 179.005 176.870 -0.740 0.000 1.077 117 L CA 1.688 56.093 54.840 -0.724 0.000 0.747 117 L CB -0.605 40.977 42.059 -0.795 0.000 0.896 117 L HN 0.256 nan 8.230 nan 0.000 0.432 118 Q N -0.619 118.725 119.800 -0.761 0.000 2.167 118 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 118 Q C 2.156 177.916 176.000 -0.400 0.000 0.970 118 Q CA 1.477 56.914 55.803 -0.610 0.000 0.855 118 Q CB -0.023 28.387 28.738 -0.548 0.000 0.911 118 Q HN 0.536 nan 8.270 nan 0.000 0.438 119 Q N 0.311 119.895 119.800 -0.360 0.000 2.269 119 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 119 Q C 1.714 177.536 176.000 -0.296 0.000 0.946 119 Q CA 1.328 56.976 55.803 -0.258 0.000 0.877 119 Q CB 0.533 29.177 28.738 -0.156 0.000 0.963 119 Q HN 0.347 nan 8.270 nan 0.000 0.472 120 V N -4.500 115.135 119.914 -0.464 0.000 3.539 120 V HA 0.534 4.654 4.120 0.000 0.000 0.262 120 V C 0.786 176.698 176.094 -0.303 0.000 1.381 120 V CA 0.353 62.406 62.300 -0.412 0.000 1.060 120 V CB 0.807 32.249 31.823 -0.634 0.000 0.842 120 V HN 0.156 nan 8.190 nan 0.000 0.445 121 A N 0.745 123.317 122.820 -0.413 0.000 2.985 121 A HA 0.757 5.077 4.320 0.000 0.000 0.303 121 A C -0.170 177.087 177.584 -0.545 0.000 1.048 121 A CA -0.119 51.688 52.037 -0.384 0.000 1.016 121 A CB 0.135 18.891 19.000 -0.407 0.000 1.118 121 A HN 0.449 nan 8.150 nan 0.000 0.529 122 V N 0.919 120.575 119.914 -0.430 0.000 2.304 122 V HA 0.305 4.425 4.120 0.000 0.000 0.278 122 V C 0.513 176.412 176.094 -0.324 0.000 1.018 122 V CA -0.632 61.435 62.300 -0.389 0.000 0.814 122 V CB 1.080 32.727 31.823 -0.293 0.000 1.021 122 V HN 0.704 nan 8.190 nan 0.000 0.440 123 R N 6.708 126.962 120.500 -0.411 0.000 2.446 123 R HA 0.224 4.564 4.340 0.000 0.000 0.325 123 R C -1.409 174.824 176.300 -0.112 0.000 0.997 123 R CA -0.893 55.068 56.100 -0.231 0.000 1.010 123 R CB 0.496 30.659 30.300 -0.228 0.000 0.946 123 R HN 0.617 nan 8.270 nan 0.000 0.422 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 124 P CB 0.000 31.689 31.700 -0.019 0.000 0.726