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 1dkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGVLQINS RWWcNDGKTP GSRNLcNIPc SALLSSDITA TVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.527 176.600 -0.121 0.000 0.988 1 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 1 K CB 0.000 32.276 32.500 -0.372 0.000 1.064 2 V N 4.814 124.669 119.914 -0.098 0.000 2.334 2 V HA 0.385 4.503 4.120 -0.002 0.000 0.267 2 V C -0.242 175.840 176.094 -0.020 0.000 1.040 2 V CA -0.449 61.875 62.300 0.040 0.000 0.866 2 V CB -0.204 31.658 31.823 0.064 0.000 1.019 2 V HN 0.543 nan 8.190 nan 0.000 0.468 3 F N 2.528 122.503 119.950 0.042 0.000 2.406 3 F HA 0.570 5.097 4.527 0.001 0.000 0.327 3 F C 1.312 177.048 175.800 -0.107 0.000 1.153 3 F CA 0.444 58.410 58.000 -0.057 0.000 1.218 3 F CB 0.703 39.622 39.000 -0.135 0.000 1.215 3 F HN 0.539 nan 8.300 nan 0.000 0.570 4 G N 1.072 109.895 108.800 0.038 0.000 2.476 4 G HA2 0.261 4.220 3.960 -0.002 0.000 0.286 4 G HA3 0.261 4.220 3.960 -0.002 0.000 0.286 4 G C 0.695 175.429 174.900 -0.276 0.000 1.177 4 G CA -0.627 44.446 45.100 -0.044 0.000 0.870 4 G HN 0.755 nan 8.290 nan 0.000 0.528 5 R N -0.054 120.264 120.500 -0.304 0.000 2.094 5 R HA -0.156 4.183 4.340 -0.002 0.000 0.239 5 R C 2.297 178.469 176.300 -0.213 0.000 1.137 5 R CA 2.338 58.196 56.100 -0.404 0.000 0.943 5 R CB -0.635 29.691 30.300 0.044 0.000 0.850 5 R HN 0.533 nan 8.270 nan 0.000 0.433 6 c N 0.359 118.911 118.600 -0.080 0.000 2.446 6 c HA 0.000 4.569 4.570 -0.002 0.000 0.279 6 c C 2.496 176.563 174.090 -0.038 0.000 1.366 6 c CA 0.587 56.896 56.329 -0.034 0.000 1.763 6 c CB -0.708 41.800 42.510 -0.004 0.000 1.929 6 c HN 0.654 nan 8.230 nan 0.000 0.509 7 E N 0.710 120.889 120.200 -0.036 0.000 2.072 7 E HA -0.216 4.132 4.350 -0.002 0.000 0.191 7 E C 2.059 178.669 176.600 0.017 0.000 0.985 7 E CA 1.014 57.430 56.400 0.026 0.000 0.801 7 E CB -0.150 29.596 29.700 0.077 0.000 0.750 7 E HN 0.486 nan 8.360 nan 0.000 0.452 8 L N 0.886 122.049 121.223 -0.101 0.000 2.056 8 L HA -0.014 4.325 4.340 -0.002 0.000 0.207 8 L C 2.282 179.026 176.870 -0.211 0.000 1.078 8 L CA 2.092 56.751 54.840 -0.302 0.000 0.749 8 L CB -0.749 40.989 42.059 -0.534 0.000 0.901 8 L HN 0.177 nan 8.230 nan 0.000 0.433 9 A N -0.385 122.352 122.820 -0.139 0.000 1.908 9 A HA -0.144 4.174 4.320 -0.002 0.000 0.218 9 A C 2.449 180.012 177.584 -0.035 0.000 1.181 9 A CA 1.955 53.960 52.037 -0.053 0.000 0.627 9 A CB -1.187 17.819 19.000 0.009 0.000 0.818 9 A HN 0.571 nan 8.150 nan 0.000 0.445 10 A N -0.271 122.534 122.820 -0.025 0.000 1.898 10 A HA 0.191 4.510 4.320 -0.002 0.000 0.216 10 A C 2.504 180.088 177.584 -0.001 0.000 1.181 10 A CA 2.020 54.054 52.037 -0.005 0.000 0.620 10 A CB -0.989 18.015 19.000 0.007 0.000 0.819 10 A HN 1.060 nan 8.150 nan 0.000 0.442 11 A N -0.547 122.267 122.820 -0.010 0.000 1.902 11 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 11 A C 2.246 179.841 177.584 0.018 0.000 1.181 11 A CA 1.806 53.858 52.037 0.024 0.000 0.623 11 A CB -0.526 18.456 19.000 -0.030 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -1.080 118.458 119.600 -0.103 0.000 2.229 12 M HA -0.113 4.365 4.480 -0.002 0.000 0.264 12 M C 2.215 178.459 176.300 -0.095 0.000 1.063 12 M CA 1.828 57.033 55.300 -0.158 0.000 1.114 12 M CB -0.233 32.237 32.600 -0.217 0.000 1.387 12 M HN 0.463 nan 8.290 nan 0.000 0.420 13 K N 0.651 121.023 120.400 -0.046 0.000 2.002 13 K HA -0.133 4.185 4.320 -0.002 0.000 0.209 13 K C 2.005 178.586 176.600 -0.031 0.000 1.048 13 K CA 1.425 57.695 56.287 -0.028 0.000 0.930 13 K CB 0.008 32.505 32.500 -0.005 0.000 0.714 13 K HN 0.189 nan 8.250 nan 0.000 0.438 14 R N -0.484 120.003 120.500 -0.021 0.000 2.127 14 R HA -0.123 4.215 4.340 -0.002 0.000 0.238 14 R C 1.547 177.733 176.300 -0.189 0.000 1.134 14 R CA 1.257 57.304 56.100 -0.088 0.000 0.975 14 R CB -0.280 29.969 30.300 -0.085 0.000 0.865 14 R HN 0.470 nan 8.270 nan 0.000 0.447 15 H N -0.899 118.097 119.070 -0.123 0.000 2.524 15 H HA 0.117 4.672 4.556 -0.003 0.000 0.280 15 H C 0.914 176.130 175.328 -0.185 0.000 1.018 15 H CA 0.591 56.546 56.048 -0.154 0.000 1.165 15 H CB 0.753 30.402 29.762 -0.188 0.000 1.411 15 H HN 0.454 nan 8.280 nan 0.000 0.569 16 G N 1.398 110.152 108.800 -0.077 0.000 2.160 16 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.244 16 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.244 16 G C 0.905 175.728 174.900 -0.129 0.000 1.022 16 G CA 0.203 45.256 45.100 -0.079 0.000 0.741 16 G HN 0.431 nan 8.290 nan 0.000 0.508 17 L N -0.227 120.858 121.223 -0.231 0.000 2.509 17 L HA 0.154 4.492 4.340 -0.002 0.000 0.222 17 L C 1.150 177.949 176.870 -0.118 0.000 1.123 17 L CA 0.071 54.653 54.840 -0.430 0.000 0.856 17 L CB 0.086 41.593 42.059 -0.919 0.000 0.985 17 L HN 0.184 nan 8.230 nan 0.000 0.456 18 D N 1.388 121.788 120.400 -0.001 0.000 2.359 18 D HA -0.069 4.569 4.640 -0.002 0.000 0.273 18 D C 0.484 176.884 176.300 0.165 0.000 1.362 18 D CA 0.536 54.600 54.000 0.107 0.000 1.010 18 D CB -0.088 40.751 40.800 0.065 0.000 1.090 18 D HN 0.035 nan 8.370 nan 0.000 0.521 19 N N 2.444 121.298 118.700 0.257 0.000 2.818 19 N HA -0.288 4.450 4.740 -0.002 0.000 0.250 19 N C -1.039 174.604 175.510 0.221 0.000 1.108 19 N CA 0.231 53.408 53.050 0.213 0.000 0.745 19 N CB -1.981 36.574 38.487 0.113 0.000 1.104 19 N HN 0.464 nan 8.380 nan 0.000 0.557 20 Y N 1.464 121.892 120.300 0.213 0.000 2.650 20 Y HA 0.245 4.794 4.550 -0.002 0.000 0.331 20 Y C 1.272 177.326 175.900 0.257 0.000 1.165 20 Y CA 0.616 58.823 58.100 0.179 0.000 1.473 20 Y CB 0.257 38.789 38.460 0.120 0.000 1.224 20 Y HN 0.224 nan 8.280 nan 0.000 0.533 21 R N 3.728 123.981 120.500 -0.412 0.000 3.875 21 R HA -0.210 4.128 4.340 -0.002 0.000 0.321 21 R C 0.986 177.117 176.300 -0.282 0.000 1.196 21 R CA 1.257 57.169 56.100 -0.312 0.000 0.868 21 R CB -1.672 28.523 30.300 -0.174 0.000 1.333 21 R HN 1.449 nan 8.270 nan 0.000 0.522 22 G N -2.643 106.037 108.800 -0.200 0.000 2.176 22 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.253 22 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.253 22 G C -0.329 174.359 174.900 -0.353 0.000 0.979 22 G CA 0.241 45.171 45.100 -0.284 0.000 0.641 22 G HN 0.308 nan 8.290 nan 0.000 0.530 23 Y N 2.675 123.047 120.300 0.120 0.000 2.518 23 Y HA 0.539 5.088 4.550 -0.003 0.000 0.344 23 Y C 1.246 177.299 175.900 0.255 0.000 0.982 23 Y CA -0.586 57.579 58.100 0.108 0.000 1.234 23 Y CB 0.699 39.125 38.460 -0.057 0.000 1.114 23 Y HN 0.394 nan 8.280 nan 0.000 0.515 24 S N 2.115 117.984 115.700 0.282 0.000 2.569 24 S HA -0.065 4.403 4.470 -0.002 0.000 0.274 24 S C 1.310 176.137 174.600 0.378 0.000 1.353 24 S CA -0.700 57.664 58.200 0.273 0.000 1.023 24 S CB 0.690 64.005 63.200 0.192 0.000 0.876 24 S HN 0.754 nan 8.310 nan 0.000 0.540 25 L N 3.132 124.552 121.223 0.328 0.000 2.051 25 L HA 0.008 4.347 4.340 -0.002 0.000 0.214 25 L C 2.435 179.494 176.870 0.314 0.000 1.076 25 L CA 2.580 57.622 54.840 0.336 0.000 0.758 25 L CB -1.527 40.645 42.059 0.189 0.000 0.890 25 L HN 1.006 nan 8.230 nan 0.000 0.433 26 G N -1.083 107.872 108.800 0.259 0.000 2.448 26 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.219 26 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.219 26 G C 1.502 176.508 174.900 0.177 0.000 1.127 26 G CA 0.771 46.031 45.100 0.266 0.000 0.766 26 G HN 0.475 nan 8.290 nan 0.000 0.552 27 N N 0.099 118.895 118.700 0.161 0.000 2.142 27 N HA -0.093 4.646 4.740 -0.002 0.000 0.186 27 N C 1.949 177.379 175.510 -0.134 0.000 1.023 27 N CA 1.019 54.125 53.050 0.094 0.000 0.852 27 N CB -0.257 38.271 38.487 0.069 0.000 0.998 27 N HN 0.579 nan 8.380 nan 0.000 0.424 28 W N 1.087 122.357 121.300 -0.049 0.000 2.381 28 W HA -0.038 4.620 4.660 -0.002 0.000 0.301 28 W C 2.351 178.751 176.519 -0.198 0.000 1.205 28 W CA 0.150 57.377 57.345 -0.197 0.000 1.285 28 W CB -0.758 28.594 29.460 -0.181 0.000 1.133 28 W HN -0.195 nan 8.180 nan 0.000 0.521 29 V N -0.379 119.592 119.914 0.095 0.000 2.307 29 V HA -0.337 3.782 4.120 -0.002 0.000 0.245 29 V C 2.226 178.164 176.094 -0.261 0.000 1.045 29 V CA 1.731 64.050 62.300 0.032 0.000 1.024 29 V CB -1.314 30.594 31.823 0.142 0.000 0.651 29 V HN 0.428 nan 8.190 nan 0.000 0.449 30 c N 0.499 118.739 118.600 -0.600 0.000 2.413 30 c HA -0.185 4.384 4.570 -0.002 0.000 0.276 30 c C 3.124 176.952 174.090 -0.437 0.000 1.236 30 c CA 1.099 56.759 56.329 -1.115 0.000 1.735 30 c CB -1.259 40.754 42.510 -0.828 0.000 2.031 30 c HN 0.594 nan 8.230 nan 0.000 0.474 31 A N 0.415 123.135 122.820 -0.167 0.000 1.883 31 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 31 A C 2.500 179.973 177.584 -0.185 0.000 1.186 31 A CA 2.647 54.626 52.037 -0.097 0.000 0.624 31 A CB -1.326 17.498 19.000 -0.294 0.000 0.822 31 A HN 0.939 nan 8.150 nan 0.000 0.444 32 A N -0.298 122.401 122.820 -0.202 0.000 1.933 32 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 32 A C 2.056 179.466 177.584 -0.290 0.000 1.175 32 A CA 2.459 54.414 52.037 -0.138 0.000 0.628 32 A CB -0.417 18.603 19.000 0.034 0.000 0.814 32 A HN 0.506 nan 8.150 nan 0.000 0.444 33 K N -0.367 119.678 120.400 -0.591 0.000 2.002 33 K HA -0.108 4.210 4.320 -0.002 0.000 0.209 33 K C 1.306 177.421 176.600 -0.808 0.000 1.048 33 K CA 1.931 57.512 56.287 -1.175 0.000 0.930 33 K CB -0.717 30.933 32.500 -1.417 0.000 0.714 33 K HN 0.362 nan 8.250 nan 0.000 0.438 34 F N 1.246 121.014 119.950 -0.303 0.000 2.558 34 F HA 0.068 4.594 4.527 -0.001 0.000 0.298 34 F C 2.098 177.839 175.800 -0.099 0.000 1.119 34 F CA 0.693 58.595 58.000 -0.164 0.000 1.451 34 F CB -0.057 38.870 39.000 -0.122 0.000 1.091 34 F HN 0.104 nan 8.300 nan 0.000 0.563 35 E N -0.352 119.857 120.200 0.015 0.000 2.060 35 E HA -0.041 4.307 4.350 -0.002 0.000 0.189 35 E C 1.942 178.550 176.600 0.014 0.000 0.974 35 E CA 1.586 58.016 56.400 0.049 0.000 0.808 35 E CB -0.282 29.449 29.700 0.052 0.000 0.768 35 E HN 0.397 nan 8.360 nan 0.000 0.453 36 S N -0.745 114.926 115.700 -0.049 0.000 2.787 36 S HA 0.117 4.586 4.470 -0.002 0.000 0.255 36 S C 0.441 175.000 174.600 -0.067 0.000 1.051 36 S CA 0.084 58.270 58.200 -0.022 0.000 1.124 36 S CB 0.274 63.491 63.200 0.029 0.000 1.104 36 S HN 0.054 nan 8.310 nan 0.000 0.623 37 N N 1.058 119.624 118.700 -0.224 0.000 2.747 37 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 37 N C -0.386 175.030 175.510 -0.157 0.000 1.107 37 N CA 0.922 53.775 53.050 -0.329 0.000 0.707 37 N CB -2.275 36.119 38.487 -0.155 0.000 1.054 37 N HN 0.557 nan 8.380 nan 0.000 0.555 38 F N -3.721 116.229 119.950 -0.000 0.000 2.840 38 F HA -0.270 4.255 4.527 -0.002 0.000 0.310 38 F C 0.799 176.703 175.800 0.173 0.000 0.688 38 F CA 0.785 58.826 58.000 0.069 0.000 1.286 38 F CB -2.159 36.902 39.000 0.101 0.000 1.612 38 F HN 0.437 nan 8.300 nan 0.000 0.335 39 N N 0.852 119.704 118.700 0.254 0.000 2.437 39 N HA 0.335 5.074 4.740 -0.002 0.000 0.243 39 N C 0.999 176.629 175.510 0.201 0.000 1.041 39 N CA 0.588 53.759 53.050 0.203 0.000 0.940 39 N CB 1.201 39.756 38.487 0.114 0.000 1.133 39 N HN 0.136 nan 8.380 nan 0.000 0.506 40 S N 2.986 118.844 115.700 0.263 0.000 2.442 40 S HA -0.114 4.354 4.470 -0.002 0.000 0.236 40 S C 1.014 175.710 174.600 0.160 0.000 1.007 40 S CA 0.841 59.190 58.200 0.248 0.000 0.965 40 S CB -0.081 63.334 63.200 0.358 0.000 0.773 40 S HN 0.611 nan 8.310 nan 0.000 0.504 41 Q N 0.963 120.836 119.800 0.123 0.000 2.320 41 Q HA 0.447 4.786 4.340 -0.002 0.000 0.201 41 Q C 0.531 176.586 176.000 0.091 0.000 0.910 41 Q CA 0.332 56.197 55.803 0.102 0.000 0.946 41 Q CB 0.208 28.989 28.738 0.071 0.000 1.062 41 Q HN 0.717 nan 8.270 nan 0.000 0.503 42 A N 1.906 124.779 122.820 0.089 0.000 2.520 42 A HA 0.299 4.618 4.320 -0.002 0.000 0.245 42 A C 0.430 178.033 177.584 0.032 0.000 1.072 42 A CA 0.327 52.398 52.037 0.057 0.000 0.761 42 A CB 0.011 19.044 19.000 0.055 0.000 1.004 42 A HN 0.217 nan 8.150 nan 0.000 0.499 43 T N 0.407 114.947 114.554 -0.023 0.000 2.912 43 T HA 0.579 4.927 4.350 -0.002 0.000 0.299 43 T C -0.906 173.722 174.700 -0.121 0.000 1.052 43 T CA -0.906 61.111 62.100 -0.139 0.000 0.996 43 T CB 1.518 70.273 68.868 -0.189 0.000 1.070 43 T HN 0.626 nan 8.240 nan 0.000 0.465 44 N N 2.012 120.616 118.700 -0.159 0.000 2.504 44 N HA 0.239 4.978 4.740 -0.002 0.000 0.280 44 N C -0.785 174.664 175.510 -0.101 0.000 1.052 44 N CA -0.567 52.431 53.050 -0.087 0.000 0.887 44 N CB 1.729 40.194 38.487 -0.036 0.000 1.323 44 N HN 0.521 nan 8.380 nan 0.000 0.509 45 R N 2.226 122.682 120.500 -0.073 0.000 2.490 45 R HA 0.245 4.584 4.340 -0.002 0.000 0.280 45 R C -0.425 175.863 176.300 -0.021 0.000 1.077 45 R CA -0.046 56.023 56.100 -0.053 0.000 1.065 45 R CB 0.644 30.924 30.300 -0.034 0.000 1.003 45 R HN 0.606 nan 8.270 nan 0.000 0.470 46 N N -0.893 117.803 118.700 -0.007 0.000 2.404 46 N HA 0.132 4.870 4.740 -0.002 0.000 0.297 46 N C 1.040 176.557 175.510 0.011 0.000 1.163 46 N CA -0.557 52.498 53.050 0.010 0.000 0.864 46 N CB 1.521 40.024 38.487 0.025 0.000 1.247 46 N HN 0.489 nan 8.380 nan 0.000 0.510 47 T N -2.372 112.190 114.554 0.014 0.000 2.737 47 T HA -0.252 4.096 4.350 -0.002 0.000 0.269 47 T C 1.173 175.881 174.700 0.014 0.000 1.040 47 T CA 1.595 63.703 62.100 0.013 0.000 1.142 47 T CB -0.507 68.370 68.868 0.014 0.000 0.861 47 T HN 0.724 nan 8.240 nan 0.000 0.456 48 D N 1.760 122.172 120.400 0.021 0.000 2.392 48 D HA 0.135 4.773 4.640 -0.002 0.000 0.228 48 D C 1.608 177.917 176.300 0.014 0.000 1.003 48 D CA 0.717 54.730 54.000 0.021 0.000 0.917 48 D CB -1.097 39.723 40.800 0.034 0.000 0.890 48 D HN 0.744 nan 8.370 nan 0.000 0.532 49 G N -0.044 108.764 108.800 0.013 0.000 2.143 49 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.249 49 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.249 49 G C 0.281 175.192 174.900 0.018 0.000 0.981 49 G CA 0.491 45.598 45.100 0.011 0.000 0.665 49 G HN 0.873 nan 8.290 nan 0.000 0.528 50 S N -0.749 114.966 115.700 0.026 0.000 2.687 50 S HA 0.863 5.331 4.470 -0.002 0.000 0.283 50 S C -0.115 174.500 174.600 0.025 0.000 1.170 50 S CA 0.442 58.670 58.200 0.046 0.000 1.008 50 S CB 2.539 65.780 63.200 0.069 0.000 1.026 50 S HN 0.694 nan 8.310 nan 0.000 0.541 51 T N 1.753 116.324 114.554 0.028 0.000 2.893 51 T HA 0.475 4.823 4.350 -0.002 0.000 0.293 51 T C -1.704 172.906 174.700 -0.150 0.000 1.027 51 T CA -0.783 61.231 62.100 -0.143 0.000 0.988 51 T CB 1.418 70.070 68.868 -0.361 0.000 1.043 51 T HN 0.657 nan 8.240 nan 0.000 0.461 52 D N 1.689 121.977 120.400 -0.186 0.000 2.193 52 D HA 0.387 5.025 4.640 -0.002 0.000 0.244 52 D C -0.881 175.314 176.300 -0.175 0.000 1.064 52 D CA -0.056 53.922 54.000 -0.037 0.000 0.845 52 D CB 1.257 42.078 40.800 0.034 0.000 1.148 52 D HN 0.428 nan 8.370 nan 0.000 0.464 53 Y N 0.289 120.652 120.300 0.105 0.000 2.429 53 Y HA 0.489 5.037 4.550 -0.003 0.000 0.342 53 Y C 1.208 177.160 175.900 0.087 0.000 1.004 53 Y CA -0.311 57.841 58.100 0.088 0.000 1.075 53 Y CB 2.120 40.629 38.460 0.083 0.000 1.214 53 Y HN 0.644 nan 8.280 nan 0.000 0.455 54 G N 0.496 109.436 108.800 0.234 0.000 2.750 54 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.228 54 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.228 54 G C 0.666 175.636 174.900 0.116 0.000 1.367 54 G CA -0.328 44.870 45.100 0.164 0.000 0.871 54 G HN 0.754 nan 8.290 nan 0.000 0.560 55 V N 0.000 119.964 119.914 0.084 0.000 2.453 55 V HA -0.109 4.010 4.120 -0.002 0.000 0.252 55 V C 2.459 178.555 176.094 0.004 0.000 1.068 55 V CA 2.844 65.169 62.300 0.043 0.000 1.070 55 V CB -0.392 31.412 31.823 -0.032 0.000 0.664 55 V HN 0.477 nan 8.190 nan 0.000 0.461 56 L N -0.319 120.912 121.223 0.014 0.000 2.728 56 L HA 0.269 4.608 4.340 -0.002 0.000 0.238 56 L C 0.524 177.535 176.870 0.235 0.000 1.143 56 L CA -0.045 54.797 54.840 0.004 0.000 0.937 56 L CB 0.193 42.194 42.059 -0.097 0.000 1.225 56 L HN 0.271 nan 8.230 nan 0.000 0.507 57 Q N 1.090 121.005 119.800 0.192 0.000 2.443 57 Q HA -0.188 4.151 4.340 -0.002 0.000 0.337 57 Q C -0.213 175.946 176.000 0.266 0.000 1.401 57 Q CA 0.962 56.891 55.803 0.211 0.000 0.943 57 Q CB -1.659 27.188 28.738 0.182 0.000 1.177 57 Q HN 0.496 nan 8.270 nan 0.000 0.394 58 I N 1.266 121.999 120.570 0.272 0.000 2.396 58 I HA 0.057 4.226 4.170 -0.002 0.000 0.289 58 I C 1.280 177.591 176.117 0.324 0.000 1.056 58 I CA -0.046 61.401 61.300 0.245 0.000 1.365 58 I CB 0.522 38.642 38.000 0.200 0.000 1.407 58 I HN 0.159 nan 8.210 nan 0.000 0.509 59 N N 4.223 123.132 118.700 0.348 0.000 2.497 59 N HA -0.027 4.712 4.740 -0.002 0.000 0.268 59 N C 1.088 176.852 175.510 0.424 0.000 1.171 59 N CA 0.031 53.309 53.050 0.379 0.000 0.948 59 N CB 1.190 39.877 38.487 0.334 0.000 1.069 59 N HN 0.711 nan 8.380 nan 0.000 0.460 60 S N 3.342 119.246 115.700 0.341 0.000 2.515 60 S HA -0.085 4.383 4.470 -0.002 0.000 0.231 60 S C 1.738 176.391 174.600 0.088 0.000 0.987 60 S CA 0.192 58.542 58.200 0.250 0.000 0.936 60 S CB 0.068 63.447 63.200 0.299 0.000 0.766 60 S HN 0.585 nan 8.310 nan 0.000 0.528 61 R N 0.625 121.175 120.500 0.084 0.000 2.091 61 R HA -0.027 4.312 4.340 -0.002 0.000 0.238 61 R C 0.855 176.852 176.300 -0.505 0.000 1.136 61 R CA 1.863 57.889 56.100 -0.125 0.000 0.959 61 R CB -0.645 29.697 30.300 0.070 0.000 0.856 61 R HN 0.674 nan 8.270 nan 0.000 0.437 62 W N -3.670 117.492 121.300 -0.229 0.000 2.782 62 W HA 0.259 4.917 4.660 -0.003 0.000 0.268 62 W C 1.158 177.294 176.519 -0.638 0.000 1.043 62 W CA -0.663 56.355 57.345 -0.545 0.000 1.387 62 W CB -0.321 28.585 29.460 -0.924 0.000 0.904 62 W HN 0.000 nan 8.180 nan 0.000 0.625 63 W N 0.203 121.622 121.300 0.197 0.000 2.683 63 W HA 0.245 4.903 4.660 -0.002 0.000 0.267 63 W C 0.868 177.426 176.519 0.066 0.000 1.243 63 W CA 0.403 57.825 57.345 0.129 0.000 1.380 63 W CB -0.300 29.233 29.460 0.123 0.000 1.063 63 W HN -0.295 nan 8.180 nan 0.000 0.599 64 c N -0.671 118.052 118.600 0.205 0.000 3.090 64 c HA 0.618 5.187 4.570 -0.002 0.000 0.305 64 c C -0.606 173.489 174.090 0.008 0.000 1.292 64 c CA -1.412 54.968 56.329 0.084 0.000 1.482 64 c CB 0.975 43.508 42.510 0.039 0.000 1.897 64 c HN 0.163 nan 8.230 nan 0.000 0.469 65 N N 1.189 119.870 118.700 -0.032 0.000 2.426 65 N HA 0.394 5.132 4.740 -0.002 0.000 0.257 65 N C 0.153 175.621 175.510 -0.070 0.000 1.002 65 N CA -0.049 52.972 53.050 -0.048 0.000 0.942 65 N CB 0.906 39.365 38.487 -0.045 0.000 1.112 65 N HN 0.861 nan 8.380 nan 0.000 0.499 66 D N 2.352 122.727 120.400 -0.042 0.000 2.431 66 D HA 0.177 4.816 4.640 -0.002 0.000 0.213 66 D C 1.053 177.355 176.300 0.003 0.000 1.130 66 D CA 0.157 54.137 54.000 -0.033 0.000 0.834 66 D CB -0.470 40.359 40.800 0.048 0.000 0.985 66 D HN 0.690 nan 8.370 nan 0.000 0.504 67 G N 1.916 110.709 108.800 -0.011 0.000 2.196 67 G HA2 -0.376 3.582 3.960 -0.002 0.000 0.268 67 G HA3 -0.376 3.582 3.960 -0.002 0.000 0.268 67 G C 0.714 175.614 174.900 0.001 0.000 0.975 67 G CA 0.871 45.966 45.100 -0.009 0.000 0.648 67 G HN 0.614 nan 8.290 nan 0.000 0.538 68 K N -0.920 119.489 120.400 0.014 0.000 2.562 68 K HA 0.338 4.657 4.320 -0.002 0.000 0.201 68 K C -0.138 176.468 176.600 0.009 0.000 1.131 68 K CA -0.012 56.285 56.287 0.016 0.000 1.059 68 K CB 0.677 33.197 32.500 0.034 0.000 0.913 68 K HN 0.176 nan 8.250 nan 0.000 0.563 69 T N 3.240 117.791 114.554 -0.005 0.000 2.797 69 T HA 0.387 4.736 4.350 -0.002 0.000 0.279 69 T C -2.614 172.045 174.700 -0.069 0.000 0.991 69 T CA -1.592 60.493 62.100 -0.024 0.000 0.979 69 T CB 1.733 70.596 68.868 -0.010 0.000 0.943 69 T HN -0.036 nan 8.240 nan 0.000 0.444 70 P HA 0.295 nan 4.420 nan 0.000 0.268 70 P C 1.196 178.394 177.300 -0.170 0.000 1.208 70 P CA 0.666 63.709 63.100 -0.095 0.000 0.777 70 P CB 0.324 31.982 31.700 -0.070 0.000 0.875 71 G N 0.647 109.338 108.800 -0.182 0.000 2.358 71 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.224 71 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.224 71 G C 0.448 175.177 174.900 -0.284 0.000 1.073 71 G CA 0.308 45.239 45.100 -0.282 0.000 0.635 71 G HN 0.666 nan 8.290 nan 0.000 0.509 72 S N 0.368 115.925 115.700 -0.240 0.000 3.682 72 S HA -0.191 4.277 4.470 -0.002 0.000 0.354 72 S C 0.591 175.049 174.600 -0.237 0.000 1.034 72 S CA 1.663 59.748 58.200 -0.193 0.000 1.084 72 S CB -0.727 62.393 63.200 -0.132 0.000 0.903 72 S HN 1.021 nan 8.310 nan 0.000 0.470 73 R N 1.304 121.590 120.500 -0.356 0.000 2.598 73 R HA 0.618 4.957 4.340 -0.002 0.000 0.279 73 R C 0.248 176.421 176.300 -0.211 0.000 0.984 73 R CA -0.740 55.155 56.100 -0.343 0.000 0.999 73 R CB 0.572 30.496 30.300 -0.627 0.000 1.114 73 R HN 0.294 nan 8.270 nan 0.000 0.493 74 N N 2.489 121.120 118.700 -0.115 0.000 2.732 74 N HA 0.114 4.853 4.740 -0.002 0.000 0.235 74 N C 0.279 175.799 175.510 0.017 0.000 1.466 74 N CA -0.058 52.971 53.050 -0.034 0.000 0.751 74 N CB 0.236 38.707 38.487 -0.027 0.000 1.317 74 N HN 0.559 nan 8.380 nan 0.000 0.525 75 L N -0.492 120.744 121.223 0.022 0.000 2.191 75 L HA -0.075 4.264 4.340 -0.002 0.000 0.212 75 L C 1.564 178.551 176.870 0.196 0.000 1.103 75 L CA 1.024 55.916 54.840 0.085 0.000 0.769 75 L CB -0.196 41.851 42.059 -0.020 0.000 0.908 75 L HN 0.459 nan 8.230 nan 0.000 0.438 76 c N -0.569 118.181 118.600 0.250 0.000 2.618 76 c HA 0.142 4.711 4.570 -0.002 0.000 0.264 76 c C 1.077 175.234 174.090 0.111 0.000 1.334 76 c CA -0.432 56.020 56.329 0.206 0.000 1.731 76 c CB -1.584 41.061 42.510 0.225 0.000 1.852 76 c HN 0.651 nan 8.230 nan 0.000 0.566 77 N N 0.791 119.541 118.700 0.083 0.000 2.727 77 N HA -0.163 4.576 4.740 -0.002 0.000 0.251 77 N C -0.721 174.807 175.510 0.030 0.000 1.040 77 N CA 1.080 54.156 53.050 0.043 0.000 0.712 77 N CB -1.061 37.451 38.487 0.041 0.000 0.912 77 N HN 0.779 nan 8.380 nan 0.000 0.545 78 I N -4.876 115.710 120.570 0.026 0.000 3.004 78 I HA 0.728 4.896 4.170 -0.002 0.000 0.305 78 I C -2.790 173.314 176.117 -0.022 0.000 1.312 78 I CA -2.355 58.947 61.300 0.004 0.000 0.992 78 I CB 2.741 40.745 38.000 0.008 0.000 1.282 78 I HN -0.280 nan 8.210 nan 0.000 0.449 79 P HA 0.229 nan 4.420 nan 0.000 0.279 79 P C 0.397 177.611 177.300 -0.144 0.000 1.239 79 P CA -0.313 62.738 63.100 -0.082 0.000 0.789 79 P CB 1.396 33.055 31.700 -0.067 0.000 0.933 80 c N 1.364 119.805 118.600 -0.265 0.000 2.410 80 c HA -0.125 4.444 4.570 -0.002 0.000 0.281 80 c C 2.818 176.617 174.090 -0.486 0.000 1.318 80 c CA 1.801 57.806 56.329 -0.539 0.000 1.776 80 c CB -1.897 39.890 42.510 -1.204 0.000 1.942 80 c HN 0.691 nan 8.230 nan 0.000 0.508 81 S N 1.668 117.191 115.700 -0.295 0.000 2.447 81 S HA -0.045 4.423 4.470 -0.002 0.000 0.233 81 S C 1.870 176.428 174.600 -0.069 0.000 1.006 81 S CA 1.166 59.283 58.200 -0.139 0.000 0.957 81 S CB -0.430 62.728 63.200 -0.068 0.000 0.773 81 S HN 0.644 nan 8.310 nan 0.000 0.507 82 A N 1.760 124.535 122.820 -0.074 0.000 2.067 82 A HA 0.221 4.539 4.320 -0.002 0.000 0.219 82 A C 2.091 179.665 177.584 -0.017 0.000 1.158 82 A CA 0.992 53.009 52.037 -0.035 0.000 0.661 82 A CB -0.694 18.286 19.000 -0.033 0.000 0.801 82 A HN 0.589 nan 8.150 nan 0.000 0.452 83 L N -0.958 120.252 121.223 -0.022 0.000 2.554 83 L HA 0.090 4.429 4.340 -0.002 0.000 0.226 83 L C 1.596 178.513 176.870 0.078 0.000 1.137 83 L CA 0.168 55.025 54.840 0.029 0.000 0.863 83 L CB -0.196 41.901 42.059 0.064 0.000 0.985 83 L HN 0.306 nan 8.230 nan 0.000 0.451 84 L N -1.224 120.044 121.223 0.075 0.000 2.592 84 L HA 0.110 4.448 4.340 -0.002 0.000 0.227 84 L C 1.462 178.385 176.870 0.087 0.000 1.127 84 L CA -0.165 54.740 54.840 0.109 0.000 0.884 84 L CB 0.045 42.178 42.059 0.124 0.000 1.065 84 L HN 0.152 nan 8.230 nan 0.000 0.457 85 S N -0.120 115.620 115.700 0.066 0.000 2.589 85 S HA -0.002 4.467 4.470 -0.002 0.000 0.265 85 S C 1.433 176.094 174.600 0.102 0.000 1.342 85 S CA 0.083 58.319 58.200 0.060 0.000 1.005 85 S CB 1.121 64.343 63.200 0.037 0.000 0.909 85 S HN 0.340 nan 8.310 nan 0.000 0.555 86 S N 0.885 116.630 115.700 0.076 0.000 2.562 86 S HA 0.079 4.548 4.470 -0.002 0.000 0.221 86 S C 0.122 174.828 174.600 0.178 0.000 0.975 86 S CA 0.002 58.260 58.200 0.098 0.000 0.918 86 S CB -0.310 62.862 63.200 -0.048 0.000 0.772 86 S HN 0.768 nan 8.310 nan 0.000 0.531 87 D N 2.061 122.523 120.400 0.103 0.000 2.317 87 D HA 0.246 4.885 4.640 -0.002 0.000 0.234 87 D C 0.936 177.241 176.300 0.009 0.000 1.112 87 D CA -0.882 53.160 54.000 0.070 0.000 0.840 87 D CB 0.834 41.660 40.800 0.043 0.000 1.078 87 D HN 0.381 nan 8.370 nan 0.000 0.486 88 I N 0.838 121.356 120.570 -0.086 0.000 3.564 88 I HA 0.025 4.193 4.170 -0.002 0.000 0.294 88 I C 1.177 177.073 176.117 -0.368 0.000 1.289 88 I CA -0.189 60.962 61.300 -0.247 0.000 1.325 88 I CB -0.268 37.495 38.000 -0.395 0.000 1.039 88 I HN 0.126 nan 8.210 nan 0.000 0.474 89 T N 2.060 116.436 114.554 -0.296 0.000 2.597 89 T HA -0.273 4.076 4.350 -0.002 0.000 0.267 89 T C 2.124 176.743 174.700 -0.135 0.000 1.053 89 T CA 2.359 64.340 62.100 -0.198 0.000 1.165 89 T CB -0.354 68.523 68.868 0.014 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.427 90 A N 0.765 123.534 122.820 -0.085 0.000 1.972 90 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 90 A C 2.566 180.105 177.584 -0.075 0.000 1.169 90 A CA 2.021 54.024 52.037 -0.058 0.000 0.635 90 A CB -1.140 17.841 19.000 -0.031 0.000 0.810 90 A HN 0.484 nan 8.150 nan 0.000 0.446 91 T N -0.515 113.976 114.554 -0.106 0.000 2.777 91 T HA -0.099 4.249 4.350 -0.002 0.000 0.266 91 T C 1.884 176.485 174.700 -0.165 0.000 1.040 91 T CA 1.603 63.640 62.100 -0.106 0.000 1.141 91 T CB -0.293 68.500 68.868 -0.126 0.000 0.868 91 T HN 0.163 nan 8.240 nan 0.000 0.444 92 V N 2.009 121.773 119.914 -0.251 0.000 2.307 92 V HA -0.169 3.949 4.120 -0.002 0.000 0.245 92 V C 2.161 178.097 176.094 -0.264 0.000 1.045 92 V CA 1.669 63.774 62.300 -0.325 0.000 1.024 92 V CB -0.719 30.878 31.823 -0.378 0.000 0.651 92 V HN 0.541 nan 8.190 nan 0.000 0.449 93 N N -0.781 117.816 118.700 -0.173 0.000 2.104 93 N HA -0.241 4.498 4.740 -0.002 0.000 0.190 93 N C 1.934 177.392 175.510 -0.086 0.000 1.024 93 N CA 1.630 54.607 53.050 -0.121 0.000 0.853 93 N CB -0.318 38.134 38.487 -0.059 0.000 1.008 93 N HN 0.512 nan 8.380 nan 0.000 0.424 94 c N 0.861 119.427 118.600 -0.056 0.000 2.446 94 c HA 0.090 4.658 4.570 -0.002 0.000 0.277 94 c C 2.875 176.935 174.090 -0.050 0.000 1.275 94 c CA 0.910 57.233 56.329 -0.010 0.000 1.727 94 c CB -1.161 41.367 42.510 0.031 0.000 2.010 94 c HN 0.478 nan 8.230 nan 0.000 0.486 95 A N -0.000 122.789 122.820 -0.052 0.000 1.972 95 A HA -0.160 4.158 4.320 -0.002 0.000 0.219 95 A C 2.202 179.817 177.584 0.051 0.000 1.169 95 A CA 1.662 53.740 52.037 0.069 0.000 0.635 95 A CB -0.553 18.463 19.000 0.027 0.000 0.810 95 A HN 0.762 nan 8.150 nan 0.000 0.446 96 K N -0.542 119.773 120.400 -0.142 0.000 2.148 96 K HA -0.138 4.181 4.320 -0.002 0.000 0.204 96 K C 2.109 178.760 176.600 0.085 0.000 1.050 96 K CA 1.537 57.719 56.287 -0.176 0.000 0.942 96 K CB -0.067 32.120 32.500 -0.522 0.000 0.724 96 K HN 0.460 nan 8.250 nan 0.000 0.446 97 K N 1.405 121.827 120.400 0.036 0.000 2.057 97 K HA -0.053 4.265 4.320 -0.002 0.000 0.206 97 K C 1.785 178.416 176.600 0.051 0.000 1.050 97 K CA 1.003 57.347 56.287 0.094 0.000 0.935 97 K CB 0.002 32.574 32.500 0.120 0.000 0.715 97 K HN 0.009 nan 8.250 nan 0.000 0.439 98 I N -0.024 120.444 120.570 -0.171 0.000 2.252 98 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 98 I C 2.158 178.180 176.117 -0.158 0.000 1.102 98 I CA 0.792 61.813 61.300 -0.465 0.000 1.385 98 I CB -0.139 37.358 38.000 -0.839 0.000 1.064 98 I HN 0.039 nan 8.210 nan 0.000 0.414 99 V N -0.286 119.657 119.914 0.048 0.000 2.809 99 V HA -0.162 3.957 4.120 -0.002 0.000 0.256 99 V C 2.279 178.468 176.094 0.158 0.000 1.080 99 V CA 1.868 64.244 62.300 0.126 0.000 1.102 99 V CB 0.035 32.067 31.823 0.348 0.000 0.705 99 V HN 0.371 nan 8.190 nan 0.000 0.475 100 S N -0.622 115.191 115.700 0.189 0.000 2.446 100 S HA -0.111 4.358 4.470 -0.002 0.000 0.225 100 S C 1.729 176.393 174.600 0.107 0.000 1.016 100 S CA 1.007 59.304 58.200 0.162 0.000 0.943 100 S CB -0.170 63.147 63.200 0.194 0.000 0.786 100 S HN 0.736 nan 8.310 nan 0.000 0.508 101 D N 1.122 121.585 120.400 0.105 0.000 2.120 101 D HA 0.037 4.675 4.640 -0.002 0.000 0.202 101 D C 1.343 177.676 176.300 0.056 0.000 0.972 101 D CA 1.095 55.155 54.000 0.100 0.000 0.837 101 D CB -0.034 40.871 40.800 0.175 0.000 0.989 101 D HN 0.401 nan 8.370 nan 0.000 0.469 102 G N -0.257 108.559 108.800 0.027 0.000 3.434 102 G HA2 0.026 3.984 3.960 -0.002 0.000 0.197 102 G HA3 0.026 3.984 3.960 -0.002 0.000 0.197 102 G C 0.201 175.094 174.900 -0.013 0.000 1.559 102 G CA -0.230 44.867 45.100 -0.005 0.000 0.852 102 G HN 0.101 nan 8.290 nan 0.000 0.682 103 N N 0.953 119.630 118.700 -0.038 0.000 2.802 103 N HA 0.371 5.110 4.740 -0.002 0.000 0.288 103 N C 1.034 176.515 175.510 -0.048 0.000 1.268 103 N CA 0.917 53.955 53.050 -0.020 0.000 1.035 103 N CB -0.510 37.970 38.487 -0.012 0.000 1.353 103 N HN 0.910 nan 8.380 nan 0.000 0.522 104 G N 1.097 109.868 108.800 -0.049 0.000 2.596 104 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.295 104 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.295 104 G C 0.969 175.622 174.900 -0.413 0.000 1.240 104 G CA 0.428 45.442 45.100 -0.144 0.000 0.985 104 G HN 0.408 nan 8.290 nan 0.000 0.555 105 M N 1.561 120.624 119.600 -0.896 0.000 2.686 105 M HA 0.019 4.497 4.480 -0.002 0.000 0.246 105 M C 2.012 177.982 176.300 -0.549 0.000 1.096 105 M CA 0.554 55.251 55.300 -1.006 0.000 1.076 105 M CB -0.394 30.882 32.600 -2.207 0.000 1.504 105 M HN 0.464 nan 8.290 nan 0.000 0.524 106 N N 1.007 119.541 118.700 -0.276 0.000 2.519 106 N HA -0.084 4.654 4.740 -0.002 0.000 0.186 106 N C 1.591 177.066 175.510 -0.059 0.000 1.062 106 N CA 1.012 54.084 53.050 0.038 0.000 0.910 106 N CB 0.006 38.534 38.487 0.068 0.000 0.958 106 N HN 0.363 nan 8.380 nan 0.000 0.445 107 A N 0.225 122.884 122.820 -0.269 0.000 2.070 107 A HA -0.112 4.207 4.320 -0.002 0.000 0.220 107 A C 0.661 177.919 177.584 -0.543 0.000 1.159 107 A CA 0.598 52.338 52.037 -0.495 0.000 0.656 107 A CB -0.179 18.298 19.000 -0.871 0.000 0.800 107 A HN 0.280 nan 8.150 nan 0.000 0.453 108 W N 0.004 121.251 121.300 -0.088 0.000 2.314 108 W HA 0.373 5.031 4.660 -0.002 0.000 0.310 108 W C 1.186 177.754 176.519 0.081 0.000 1.075 108 W CA -0.408 56.931 57.345 -0.011 0.000 1.253 108 W CB 1.236 30.673 29.460 -0.037 0.000 1.238 108 W HN 0.082 nan 8.180 nan 0.000 0.440 109 V N 3.941 123.967 119.914 0.186 0.000 2.515 109 V HA -0.209 3.909 4.120 -0.002 0.000 0.250 109 V C 1.834 178.007 176.094 0.132 0.000 1.058 109 V CA 2.664 65.044 62.300 0.133 0.000 1.064 109 V CB -0.294 31.567 31.823 0.064 0.000 0.675 109 V HN 0.540 nan 8.190 nan 0.000 0.461 110 A N -0.530 122.392 122.820 0.170 0.000 1.933 110 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 110 A C 1.943 179.575 177.584 0.081 0.000 1.175 110 A CA 1.849 53.949 52.037 0.106 0.000 0.628 110 A CB -1.174 17.927 19.000 0.169 0.000 0.814 110 A HN 0.909 nan 8.150 nan 0.000 0.444 111 W N 0.593 121.904 121.300 0.018 0.000 2.355 111 W HA -0.151 4.508 4.660 -0.003 0.000 0.309 111 W C 2.380 178.863 176.519 -0.060 0.000 1.206 111 W CA 1.921 59.238 57.345 -0.046 0.000 1.284 111 W CB -0.181 29.244 29.460 -0.058 0.000 1.145 111 W HN 0.212 nan 8.180 nan 0.000 0.502 112 R N -0.059 120.498 120.500 0.094 0.000 2.091 112 R HA -0.193 4.145 4.340 -0.002 0.000 0.238 112 R C 1.867 178.015 176.300 -0.254 0.000 1.136 112 R CA 1.823 57.855 56.100 -0.114 0.000 0.959 112 R CB -0.619 29.732 30.300 0.086 0.000 0.856 112 R HN 0.242 nan 8.270 nan 0.000 0.437 113 N N -0.023 118.568 118.700 -0.182 0.000 2.250 113 N HA -0.072 4.667 4.740 -0.002 0.000 0.181 113 N C 1.286 176.618 175.510 -0.296 0.000 1.017 113 N CA 1.087 54.014 53.050 -0.205 0.000 0.866 113 N CB 0.099 38.492 38.487 -0.157 0.000 0.985 113 N HN 0.206 nan 8.380 nan 0.000 0.429 114 R N -1.150 119.116 120.500 -0.390 0.000 2.446 114 R HA 0.345 4.683 4.340 -0.002 0.000 0.254 114 R C 0.912 177.000 176.300 -0.355 0.000 0.918 114 R CA 0.082 55.903 56.100 -0.464 0.000 1.069 114 R CB 0.152 29.882 30.300 -0.950 0.000 1.194 114 R HN 0.223 nan 8.270 nan 0.000 0.534 115 c N 0.656 118.963 118.600 -0.488 0.000 2.341 115 c HA 0.215 4.784 4.570 -0.002 0.000 0.372 115 c C 1.203 174.905 174.090 -0.647 0.000 1.430 115 c CA -0.392 55.626 56.329 -0.518 0.000 2.316 115 c CB 0.110 42.233 42.510 -0.645 0.000 2.416 115 c HN 0.276 nan 8.230 nan 0.000 0.583 116 K N 1.180 120.863 120.400 -1.195 0.000 2.530 116 K HA 0.266 4.585 4.320 -0.002 0.000 0.280 116 K C 1.168 177.534 176.600 -0.391 0.000 1.004 116 K CA 1.297 57.008 56.287 -0.960 0.000 1.071 116 K CB -0.183 31.659 32.500 -1.098 0.000 0.876 116 K HN 0.723 nan 8.250 nan 0.000 0.487 117 G N 2.368 111.053 108.800 -0.191 0.000 2.184 117 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.264 117 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.264 117 G C 0.151 175.011 174.900 -0.067 0.000 0.975 117 G CA 0.822 45.863 45.100 -0.098 0.000 0.642 117 G HN 0.851 nan 8.290 nan 0.000 0.536 118 T N -2.274 112.239 114.554 -0.068 0.000 2.950 118 T HA 0.558 4.906 4.350 -0.002 0.000 0.288 118 T C -0.339 174.389 174.700 0.047 0.000 1.035 118 T CA 0.121 62.215 62.100 -0.009 0.000 1.028 118 T CB 2.220 71.090 68.868 0.003 0.000 1.109 118 T HN 0.100 nan 8.240 nan 0.000 0.514 119 D N 1.572 122.010 120.400 0.063 0.000 2.398 119 D HA 0.079 4.718 4.640 -0.002 0.000 0.250 119 D C 1.473 177.866 176.300 0.155 0.000 1.287 119 D CA -0.498 53.552 54.000 0.084 0.000 0.992 119 D CB 0.106 40.937 40.800 0.050 0.000 1.071 119 D HN 0.519 nan 8.370 nan 0.000 0.514 120 V N 1.707 121.745 119.914 0.207 0.000 3.461 120 V HA -0.068 4.051 4.120 -0.002 0.000 0.267 120 V C 2.043 178.341 176.094 0.339 0.000 1.186 120 V CA 0.726 63.250 62.300 0.373 0.000 1.154 120 V CB -0.690 31.321 31.823 0.312 0.000 0.802 120 V HN 0.508 nan 8.190 nan 0.000 0.474 121 Q N 1.369 121.285 119.800 0.193 0.000 2.234 121 Q HA -0.168 4.171 4.340 -0.002 0.000 0.206 121 Q C 2.161 178.230 176.000 0.116 0.000 0.980 121 Q CA 1.934 57.826 55.803 0.148 0.000 0.869 121 Q CB -0.345 28.448 28.738 0.093 0.000 0.912 121 Q HN 0.738 nan 8.270 nan 0.000 0.436 122 A N -0.365 122.487 122.820 0.053 0.000 2.131 122 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 122 A C 1.254 178.728 177.584 -0.183 0.000 1.158 122 A CA 1.040 53.020 52.037 -0.096 0.000 0.665 122 A CB -0.903 17.983 19.000 -0.190 0.000 0.795 122 A HN 0.664 nan 8.150 nan 0.000 0.460 123 W N -0.068 121.280 121.300 0.080 0.000 2.584 123 W HA 0.122 4.780 4.660 -0.003 0.000 0.264 123 W C 1.556 178.120 176.519 0.075 0.000 1.264 123 W CA 0.838 58.240 57.345 0.095 0.000 1.306 123 W CB -0.053 29.482 29.460 0.124 0.000 1.110 123 W HN 0.458 nan 8.180 nan 0.000 0.606 124 I N -1.812 118.898 120.570 0.233 0.000 3.889 124 I HA 0.326 4.495 4.170 -0.002 0.000 0.332 124 I C 0.884 177.048 176.117 0.079 0.000 1.493 124 I CA -0.562 60.829 61.300 0.151 0.000 1.158 124 I CB -0.378 37.709 38.000 0.146 0.000 1.117 124 I HN -0.288 nan 8.210 nan 0.000 0.411 125 R N 2.195 122.721 120.500 0.044 0.000 2.537 125 R HA 0.243 4.582 4.340 -0.002 0.000 0.280 125 R C 1.208 177.514 176.300 0.009 0.000 1.058 125 R CA 1.273 57.379 56.100 0.010 0.000 1.057 125 R CB 0.515 30.797 30.300 -0.030 0.000 0.973 125 R HN 0.623 nan 8.270 nan 0.000 0.438 126 G N 2.839 111.645 108.800 0.009 0.000 2.168 126 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.263 126 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.263 126 G C -0.024 174.884 174.900 0.013 0.000 0.977 126 G CA 0.327 45.432 45.100 0.007 0.000 0.659 126 G HN 0.654 nan 8.290 nan 0.000 0.533 127 c N 0.928 119.541 118.600 0.022 0.000 2.401 127 c HA 0.583 5.151 4.570 -0.002 0.000 0.365 127 c C 1.145 175.247 174.090 0.019 0.000 1.250 127 c CA -1.003 55.339 56.329 0.022 0.000 2.131 127 c CB 0.829 43.358 42.510 0.031 0.000 2.445 127 c HN 0.459 nan 8.230 nan 0.000 0.550 128 R N 2.839 123.348 120.500 0.014 0.000 2.441 128 R HA 0.441 4.780 4.340 -0.002 0.000 0.300 128 R C -0.616 175.693 176.300 0.015 0.000 1.284 128 R CA 0.130 56.238 56.100 0.013 0.000 1.069 128 R CB -0.379 29.927 30.300 0.009 0.000 1.087 128 R HN 0.701 nan 8.270 nan 0.000 0.519 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.853 54.840 0.021 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502