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 2i26_1_Q DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS 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 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 2 V N 4.779 124.678 119.914 -0.024 0.000 2.364 2 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 2 V C -0.040 176.060 176.094 0.011 0.000 1.036 2 V CA -0.589 61.758 62.300 0.078 0.000 0.880 2 V CB 0.297 32.180 31.823 0.100 0.000 0.991 2 V HN 0.522 nan 8.190 nan 0.000 0.460 3 F N 2.885 122.855 119.950 0.035 0.000 2.484 3 F HA 0.481 5.008 4.527 -0.000 0.000 0.360 3 F C 1.422 177.158 175.800 -0.107 0.000 1.101 3 F CA 0.532 58.487 58.000 -0.075 0.000 1.251 3 F CB 0.770 39.658 39.000 -0.185 0.000 1.132 3 F HN 0.616 nan 8.300 nan 0.000 0.570 4 G N 3.127 111.959 108.800 0.052 0.000 2.544 4 G HA2 0.065 4.025 3.960 -0.000 0.000 0.242 4 G HA3 0.065 4.025 3.960 -0.000 0.000 0.242 4 G C 0.957 175.736 174.900 -0.203 0.000 1.247 4 G CA -0.516 44.584 45.100 0.000 0.000 0.840 4 G HN 0.848 nan 8.290 nan 0.000 0.578 5 R N 0.414 120.772 120.500 -0.237 0.000 2.112 5 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 5 R C 2.264 178.459 176.300 -0.175 0.000 1.137 5 R CA 2.360 58.261 56.100 -0.332 0.000 0.944 5 R CB -0.676 29.691 30.300 0.111 0.000 0.857 5 R HN 0.537 nan 8.270 nan 0.000 0.435 6 c N 0.485 119.058 118.600 -0.046 0.000 2.448 6 c HA 0.026 4.595 4.570 -0.000 0.000 0.280 6 c C 2.471 176.552 174.090 -0.014 0.000 1.398 6 c CA 0.418 56.740 56.329 -0.012 0.000 1.774 6 c CB -0.700 41.820 42.510 0.016 0.000 1.888 6 c HN 0.646 nan 8.230 nan 0.000 0.519 7 E N 0.751 120.951 120.200 -0.001 0.000 2.072 7 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 7 E C 2.037 178.680 176.600 0.071 0.000 0.985 7 E CA 0.926 57.372 56.400 0.076 0.000 0.801 7 E CB -0.153 29.631 29.700 0.139 0.000 0.750 7 E HN 0.460 nan 8.360 nan 0.000 0.452 8 L N 0.740 121.910 121.223 -0.089 0.000 2.131 8 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 8 L C 2.105 178.807 176.870 -0.280 0.000 1.092 8 L CA 1.965 56.551 54.840 -0.422 0.000 0.759 8 L CB -0.522 41.123 42.059 -0.690 0.000 0.903 8 L HN 0.177 nan 8.230 nan 0.000 0.435 9 A N -1.152 121.578 122.820 -0.150 0.000 1.975 9 A HA 0.166 4.485 4.320 -0.000 0.000 0.215 9 A C 2.384 179.939 177.584 -0.048 0.000 1.170 9 A CA 1.045 53.036 52.037 -0.077 0.000 0.656 9 A CB -0.756 18.242 19.000 -0.003 0.000 0.821 9 A HN 0.457 nan 8.150 nan 0.000 0.449 10 A N 0.015 122.816 122.820 -0.030 0.000 1.929 10 A HA 0.260 4.580 4.320 -0.000 0.000 0.216 10 A C 2.431 180.014 177.584 -0.001 0.000 1.176 10 A CA 1.727 53.761 52.037 -0.005 0.000 0.628 10 A CB -0.827 18.181 19.000 0.013 0.000 0.816 10 A HN 0.884 nan 8.150 nan 0.000 0.444 11 A N -0.192 122.621 122.820 -0.013 0.000 1.858 11 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 11 A C 2.258 179.852 177.584 0.017 0.000 1.190 11 A CA 1.808 53.859 52.037 0.023 0.000 0.617 11 A CB -0.582 18.391 19.000 -0.045 0.000 0.827 11 A HN 0.507 nan 8.150 nan 0.000 0.443 12 M N -0.880 118.648 119.600 -0.120 0.000 2.159 12 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 12 M C 2.279 178.517 176.300 -0.104 0.000 1.063 12 M CA 1.983 57.188 55.300 -0.157 0.000 1.110 12 M CB -0.353 32.128 32.600 -0.199 0.000 1.374 12 M HN 0.461 nan 8.290 nan 0.000 0.411 13 K N 0.482 120.848 120.400 -0.057 0.000 2.057 13 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 13 K C 2.041 178.616 176.600 -0.043 0.000 1.049 13 K CA 1.388 57.653 56.287 -0.038 0.000 0.931 13 K CB 0.030 32.523 32.500 -0.011 0.000 0.714 13 K HN 0.256 nan 8.250 nan 0.000 0.440 14 R N -0.749 119.735 120.500 -0.027 0.000 2.115 14 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 14 R C 1.507 177.703 176.300 -0.173 0.000 1.111 14 R CA 1.281 57.334 56.100 -0.078 0.000 0.976 14 R CB -0.205 30.055 30.300 -0.067 0.000 0.870 14 R HN 0.344 nan 8.270 nan 0.000 0.445 15 H N -1.053 117.932 119.070 -0.141 0.000 2.543 15 H HA 0.144 4.700 4.556 0.000 0.000 0.269 15 H C 0.925 176.119 175.328 -0.223 0.000 1.005 15 H CA 0.728 56.669 56.048 -0.178 0.000 1.146 15 H CB 0.442 30.077 29.762 -0.213 0.000 1.353 15 H HN 0.449 nan 8.280 nan 0.000 0.595 16 G N 0.253 108.977 108.800 -0.127 0.000 2.137 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.237 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.237 16 G C 0.914 175.689 174.900 -0.207 0.000 1.002 16 G CA 0.440 45.460 45.100 -0.132 0.000 0.702 16 G HN 0.453 nan 8.290 nan 0.000 0.515 17 L N -0.294 120.742 121.223 -0.313 0.000 2.375 17 L HA 0.177 4.517 4.340 -0.000 0.000 0.215 17 L C 1.297 178.038 176.870 -0.216 0.000 1.108 17 L CA 0.139 54.630 54.840 -0.582 0.000 0.830 17 L CB -0.035 41.400 42.059 -1.040 0.000 0.959 17 L HN 0.193 nan 8.230 nan 0.000 0.457 18 D N 1.113 121.494 120.400 -0.031 0.000 2.451 18 D HA -0.090 4.550 4.640 -0.000 0.000 0.254 18 D C 0.717 177.118 176.300 0.169 0.000 1.204 18 D CA 0.608 54.679 54.000 0.118 0.000 0.896 18 D CB 0.165 41.012 40.800 0.078 0.000 1.136 18 D HN 0.064 nan 8.370 nan 0.000 0.499 19 N N 2.333 121.189 118.700 0.260 0.000 2.800 19 N HA -0.307 4.432 4.740 -0.000 0.000 0.250 19 N C -0.988 174.676 175.510 0.257 0.000 1.078 19 N CA 0.468 53.653 53.050 0.225 0.000 0.804 19 N CB -1.843 36.716 38.487 0.120 0.000 1.135 19 N HN 0.486 nan 8.380 nan 0.000 0.565 20 Y N 1.400 121.840 120.300 0.233 0.000 2.605 20 Y HA 0.240 4.790 4.550 -0.000 0.000 0.336 20 Y C 1.371 177.471 175.900 0.333 0.000 1.111 20 Y CA 0.650 58.860 58.100 0.183 0.000 1.422 20 Y CB 0.253 38.722 38.460 0.014 0.000 1.193 20 Y HN 0.250 nan 8.280 nan 0.000 0.526 21 R N 4.060 124.402 120.500 -0.263 0.000 3.875 21 R HA -0.209 4.131 4.340 -0.000 0.000 0.321 21 R C 0.685 176.938 176.300 -0.078 0.000 1.196 21 R CA 1.278 57.297 56.100 -0.135 0.000 0.868 21 R CB -1.668 28.621 30.300 -0.018 0.000 1.333 21 R HN 1.558 nan 8.270 nan 0.000 0.522 22 G N -2.961 105.799 108.800 -0.067 0.000 2.157 22 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.239 22 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.239 22 G C -0.366 174.400 174.900 -0.223 0.000 0.982 22 G CA 0.171 45.158 45.100 -0.188 0.000 0.650 22 G HN 0.336 nan 8.290 nan 0.000 0.527 23 Y N 2.028 122.431 120.300 0.172 0.000 2.342 23 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 23 Y C 1.011 177.074 175.900 0.271 0.000 0.965 23 Y CA -0.393 57.793 58.100 0.143 0.000 1.159 23 Y CB 1.543 39.960 38.460 -0.072 0.000 1.157 23 Y HN 0.372 nan 8.280 nan 0.000 0.486 24 S N 2.867 118.753 115.700 0.310 0.000 2.579 24 S HA 0.014 4.484 4.470 -0.000 0.000 0.275 24 S C 1.116 175.939 174.600 0.372 0.000 1.345 24 S CA -0.715 57.658 58.200 0.289 0.000 1.031 24 S CB 0.771 64.090 63.200 0.198 0.000 0.892 24 S HN 0.794 nan 8.310 nan 0.000 0.529 25 L N 3.391 124.819 121.223 0.342 0.000 2.189 25 L HA 0.094 4.434 4.340 -0.000 0.000 0.214 25 L C 2.265 179.332 176.870 0.328 0.000 1.097 25 L CA 2.373 57.438 54.840 0.374 0.000 0.764 25 L CB -1.323 40.854 42.059 0.197 0.000 0.900 25 L HN 0.992 nan 8.230 nan 0.000 0.436 26 G N -1.017 107.946 108.800 0.272 0.000 2.443 26 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 26 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 26 G C 1.459 176.492 174.900 0.222 0.000 1.131 26 G CA 0.610 45.878 45.100 0.281 0.000 0.775 26 G HN 0.465 nan 8.290 nan 0.000 0.547 27 N N 0.318 119.132 118.700 0.190 0.000 2.120 27 N HA -0.118 4.621 4.740 -0.000 0.000 0.188 27 N C 1.952 177.387 175.510 -0.125 0.000 1.024 27 N CA 1.228 54.343 53.050 0.108 0.000 0.852 27 N CB -0.264 38.199 38.487 -0.039 0.000 1.003 27 N HN 0.589 nan 8.380 nan 0.000 0.424 28 W N 1.126 122.386 121.300 -0.066 0.000 2.409 28 W HA -0.016 4.644 4.660 -0.000 0.000 0.299 28 W C 2.373 178.767 176.519 -0.208 0.000 1.203 28 W CA 0.010 57.226 57.345 -0.214 0.000 1.298 28 W CB -0.848 28.489 29.460 -0.205 0.000 1.127 28 W HN -0.205 nan 8.180 nan 0.000 0.528 29 V N -0.230 119.715 119.914 0.052 0.000 2.343 29 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 29 V C 2.219 178.164 176.094 -0.248 0.000 1.051 29 V CA 1.753 64.026 62.300 -0.044 0.000 1.036 29 V CB -1.284 30.564 31.823 0.042 0.000 0.654 29 V HN 0.439 nan 8.190 nan 0.000 0.451 30 c N 0.396 118.731 118.600 -0.442 0.000 2.432 30 c HA -0.113 4.457 4.570 -0.000 0.000 0.277 30 c C 3.130 177.044 174.090 -0.293 0.000 1.249 30 c CA 0.923 56.791 56.329 -0.770 0.000 1.725 30 c CB -1.228 41.006 42.510 -0.461 0.000 2.028 30 c HN 0.590 nan 8.230 nan 0.000 0.477 31 A N 0.352 123.097 122.820 -0.125 0.000 1.908 31 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 31 A C 2.451 179.929 177.584 -0.178 0.000 1.181 31 A CA 2.496 54.460 52.037 -0.122 0.000 0.627 31 A CB -1.187 17.602 19.000 -0.351 0.000 0.818 31 A HN 0.883 nan 8.150 nan 0.000 0.445 32 A N -0.431 122.286 122.820 -0.172 0.000 1.930 32 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 32 A C 2.045 179.519 177.584 -0.183 0.000 1.175 32 A CA 2.271 54.253 52.037 -0.091 0.000 0.627 32 A CB -0.369 18.649 19.000 0.029 0.000 0.815 32 A HN 0.497 nan 8.150 nan 0.000 0.443 33 K N -0.405 119.742 120.400 -0.422 0.000 1.985 33 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 33 K C 1.260 177.407 176.600 -0.755 0.000 1.047 33 K CA 1.883 57.542 56.287 -1.046 0.000 0.932 33 K CB -0.662 31.009 32.500 -1.382 0.000 0.716 33 K HN 0.338 nan 8.250 nan 0.000 0.439 34 F N 1.228 120.988 119.950 -0.316 0.000 2.661 34 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 34 F C 2.043 177.779 175.800 -0.108 0.000 1.137 34 F CA 0.533 58.428 58.000 -0.176 0.000 1.454 34 F CB 0.087 39.016 39.000 -0.119 0.000 1.103 34 F HN 0.120 nan 8.300 nan 0.000 0.577 35 E N -0.316 119.894 120.200 0.017 0.000 2.060 35 E HA -0.053 4.297 4.350 -0.000 0.000 0.189 35 E C 2.033 178.636 176.600 0.005 0.000 0.974 35 E CA 1.600 58.026 56.400 0.043 0.000 0.808 35 E CB -0.319 29.409 29.700 0.048 0.000 0.768 35 E HN 0.364 nan 8.360 nan 0.000 0.453 36 S N -0.372 115.297 115.700 -0.051 0.000 2.666 36 S HA 0.095 4.565 4.470 -0.000 0.000 0.239 36 S C 0.521 175.070 174.600 -0.084 0.000 1.031 36 S CA 0.005 58.187 58.200 -0.030 0.000 1.015 36 S CB 0.193 63.406 63.200 0.022 0.000 0.981 36 S HN 0.050 nan 8.310 nan 0.000 0.547 37 N N 1.404 119.967 118.700 -0.228 0.000 2.710 37 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 37 N C -0.492 174.853 175.510 -0.276 0.000 1.059 37 N CA 0.898 53.720 53.050 -0.380 0.000 0.720 37 N CB -2.279 36.080 38.487 -0.213 0.000 0.983 37 N HN 0.559 nan 8.380 nan 0.000 0.544 38 F N -3.956 115.967 119.950 -0.045 0.000 2.973 38 F HA -0.276 4.251 4.527 0.000 0.000 0.299 38 F C 0.886 176.748 175.800 0.103 0.000 0.737 38 F CA 0.569 58.585 58.000 0.026 0.000 1.151 38 F CB -2.106 36.934 39.000 0.067 0.000 1.440 38 F HN 0.362 nan 8.300 nan 0.000 0.367 39 N N 1.154 119.969 118.700 0.192 0.000 2.414 39 N HA 0.227 4.967 4.740 -0.000 0.000 0.256 39 N C 1.249 176.847 175.510 0.147 0.000 1.029 39 N CA 0.771 53.909 53.050 0.147 0.000 0.948 39 N CB 1.214 39.747 38.487 0.078 0.000 1.102 39 N HN 0.253 nan 8.380 nan 0.000 0.496 40 T N 0.427 115.081 114.554 0.168 0.000 3.098 40 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 40 T C 0.895 175.665 174.700 0.116 0.000 1.145 40 T CA 1.055 63.247 62.100 0.155 0.000 1.092 40 T CB 0.083 69.049 68.868 0.162 0.000 0.908 40 T HN 0.486 nan 8.240 nan 0.000 0.526 41 Q N 0.293 120.151 119.800 0.095 0.000 2.247 41 Q HA 0.449 4.789 4.340 -0.000 0.000 0.211 41 Q C 0.875 176.917 176.000 0.071 0.000 0.861 41 Q CA -0.013 55.841 55.803 0.084 0.000 0.949 41 Q CB 0.650 29.425 28.738 0.062 0.000 1.115 41 Q HN 0.688 nan 8.270 nan 0.000 0.507 42 A N 2.335 125.192 122.820 0.062 0.000 2.598 42 A HA 0.169 4.489 4.320 -0.000 0.000 0.239 42 A C 0.518 178.113 177.584 0.018 0.000 1.032 42 A CA 0.820 52.878 52.037 0.035 0.000 0.760 42 A CB -0.143 18.877 19.000 0.033 0.000 0.946 42 A HN 0.260 nan 8.150 nan 0.000 0.512 43 T N 0.410 114.945 114.554 -0.032 0.000 2.903 43 T HA 0.699 5.049 4.350 -0.000 0.000 0.299 43 T C -0.812 173.811 174.700 -0.128 0.000 1.093 43 T CA -1.005 61.011 62.100 -0.139 0.000 1.002 43 T CB 1.595 70.330 68.868 -0.221 0.000 1.127 43 T HN 0.600 nan 8.240 nan 0.000 0.488 44 N N 0.193 118.790 118.700 -0.172 0.000 2.425 44 N HA 0.393 5.133 4.740 -0.000 0.000 0.289 44 N C -0.877 174.559 175.510 -0.124 0.000 1.074 44 N CA -0.873 52.112 53.050 -0.108 0.000 0.905 44 N CB 1.981 40.436 38.487 -0.053 0.000 1.586 44 N HN 0.480 nan 8.380 nan 0.000 0.490 45 R N 1.608 122.053 120.500 -0.091 0.000 2.539 45 R HA 0.390 4.730 4.340 -0.000 0.000 0.275 45 R C -0.467 175.806 176.300 -0.045 0.000 1.077 45 R CA -0.400 55.657 56.100 -0.072 0.000 1.097 45 R CB 0.374 30.644 30.300 -0.051 0.000 1.018 45 R HN 0.509 nan 8.270 nan 0.000 0.483 46 N N 0.123 118.800 118.700 -0.039 0.000 2.265 46 N HA 0.136 4.875 4.740 -0.000 0.000 0.300 46 N C 0.417 175.912 175.510 -0.025 0.000 1.148 46 N CA -0.496 52.538 53.050 -0.025 0.000 0.772 46 N CB 1.844 40.318 38.487 -0.021 0.000 1.434 46 N HN 0.459 nan 8.380 nan 0.000 0.481 47 T N -2.270 112.273 114.554 -0.018 0.000 3.025 47 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 47 T C 0.794 175.479 174.700 -0.024 0.000 1.126 47 T CA 0.909 62.999 62.100 -0.018 0.000 1.105 47 T CB -0.231 68.630 68.868 -0.011 0.000 0.884 47 T HN 0.608 nan 8.240 nan 0.000 0.522 48 D N 0.523 120.903 120.400 -0.033 0.000 2.349 48 D HA 0.216 4.856 4.640 -0.000 0.000 0.214 48 D C 1.618 177.886 176.300 -0.053 0.000 1.063 48 D CA 0.454 54.426 54.000 -0.046 0.000 0.847 48 D CB -0.520 40.243 40.800 -0.061 0.000 0.933 48 D HN 0.452 nan 8.370 nan 0.000 0.513 49 G N 0.659 109.433 108.800 -0.042 0.000 2.199 49 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 49 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 49 G C 0.517 175.394 174.900 -0.037 0.000 0.982 49 G CA 0.546 45.623 45.100 -0.037 0.000 0.632 49 G HN 0.822 nan 8.290 nan 0.000 0.529 50 S N -0.427 115.241 115.700 -0.054 0.000 2.596 50 S HA 0.645 5.114 4.470 -0.000 0.000 0.260 50 S C 0.100 174.685 174.600 -0.025 0.000 1.336 50 S CA 0.937 59.112 58.200 -0.041 0.000 0.993 50 S CB 1.763 64.919 63.200 -0.073 0.000 0.923 50 S HN 0.761 nan 8.310 nan 0.000 0.567 51 T N 1.261 115.814 114.554 -0.002 0.000 2.893 51 T HA 0.464 4.814 4.350 -0.000 0.000 0.293 51 T C -1.577 173.021 174.700 -0.169 0.000 1.027 51 T CA -0.673 61.331 62.100 -0.159 0.000 0.988 51 T CB 1.453 70.146 68.868 -0.292 0.000 1.043 51 T HN 0.642 nan 8.240 nan 0.000 0.461 52 D N 1.369 121.645 120.400 -0.206 0.000 2.210 52 D HA 0.440 5.080 4.640 -0.000 0.000 0.249 52 D C -0.958 175.199 176.300 -0.239 0.000 1.078 52 D CA 0.167 54.124 54.000 -0.071 0.000 0.875 52 D CB 0.702 41.519 40.800 0.028 0.000 1.175 52 D HN 0.403 nan 8.370 nan 0.000 0.440 53 Y N 0.470 120.837 120.300 0.111 0.000 2.361 53 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 53 Y C 1.009 176.967 175.900 0.096 0.000 0.965 53 Y CA -0.365 57.791 58.100 0.093 0.000 1.091 53 Y CB 2.113 40.627 38.460 0.089 0.000 1.182 53 Y HN 0.647 nan 8.280 nan 0.000 0.450 54 G N 1.789 110.719 108.800 0.217 0.000 2.627 54 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.214 54 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.214 54 G C 0.278 175.249 174.900 0.119 0.000 1.331 54 G CA -0.177 45.022 45.100 0.166 0.000 0.891 54 G HN 0.724 nan 8.290 nan 0.000 0.539 55 I N 0.010 120.636 120.570 0.094 0.000 2.454 55 I HA 0.116 4.286 4.170 -0.000 0.000 0.254 55 I C 1.882 178.013 176.117 0.023 0.000 1.156 55 I CA 1.590 62.928 61.300 0.063 0.000 1.433 55 I CB -0.127 37.892 38.000 0.032 0.000 1.082 55 I HN 0.385 nan 8.210 nan 0.000 0.432 56 L N 0.340 121.590 121.223 0.046 0.000 3.066 56 L HA 0.257 4.597 4.340 -0.000 0.000 0.265 56 L C 0.106 177.119 176.870 0.239 0.000 1.232 56 L CA -0.228 54.638 54.840 0.043 0.000 1.031 56 L CB 0.000 42.044 42.059 -0.025 0.000 1.379 56 L HN 0.083 nan 8.230 nan 0.000 0.563 57 Q N 1.109 121.027 119.800 0.196 0.000 2.439 57 Q HA -0.182 4.158 4.340 -0.000 0.000 0.325 57 Q C -0.124 176.052 176.000 0.294 0.000 1.372 57 Q CA 0.962 56.894 55.803 0.214 0.000 0.909 57 Q CB -1.520 27.327 28.738 0.182 0.000 1.167 57 Q HN 0.524 nan 8.270 nan 0.000 0.418 58 I N 1.209 121.969 120.570 0.317 0.000 2.529 58 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 58 I C 1.214 177.572 176.117 0.401 0.000 1.082 58 I CA 0.067 61.565 61.300 0.330 0.000 1.406 58 I CB 0.583 38.736 38.000 0.255 0.000 1.405 58 I HN 0.153 nan 8.210 nan 0.000 0.548 59 N N 3.930 122.910 118.700 0.467 0.000 2.479 59 N HA 0.058 4.798 4.740 -0.000 0.000 0.285 59 N C 0.782 176.483 175.510 0.319 0.000 1.075 59 N CA -0.250 53.017 53.050 0.362 0.000 0.967 59 N CB 1.540 40.197 38.487 0.285 0.000 1.137 59 N HN 0.677 nan 8.380 nan 0.000 0.472 60 S N 3.196 119.034 115.700 0.230 0.000 2.555 60 S HA -0.052 4.418 4.470 -0.000 0.000 0.230 60 S C 1.609 176.174 174.600 -0.059 0.000 0.978 60 S CA 0.239 58.532 58.200 0.155 0.000 0.934 60 S CB -0.034 63.315 63.200 0.247 0.000 0.766 60 S HN 0.723 nan 8.310 nan 0.000 0.533 61 R N -0.508 119.853 120.500 -0.232 0.000 2.153 61 R HA 0.103 4.442 4.340 -0.000 0.000 0.218 61 R C 1.227 177.060 176.300 -0.778 0.000 1.072 61 R CA 1.107 56.869 56.100 -0.564 0.000 0.990 61 R CB -0.023 29.804 30.300 -0.789 0.000 0.889 61 R HN 0.623 nan 8.270 nan 0.000 0.452 62 W N -2.133 118.945 121.300 -0.371 0.000 3.033 62 W HA 0.173 4.833 4.660 -0.000 0.000 0.250 62 W C 1.315 177.436 176.519 -0.663 0.000 1.105 62 W CA -0.702 56.171 57.345 -0.786 0.000 1.655 62 W CB -0.139 28.358 29.460 -1.605 0.000 1.001 62 W HN -0.013 nan 8.180 nan 0.000 0.653 63 W N -0.094 121.345 121.300 0.231 0.000 2.699 63 W HA 0.202 4.862 4.660 0.000 0.000 0.265 63 W C 0.873 177.441 176.519 0.082 0.000 1.210 63 W CA 0.170 57.605 57.345 0.150 0.000 1.414 63 W CB -0.274 29.269 29.460 0.137 0.000 1.043 63 W HN -0.299 nan 8.180 nan 0.000 0.599 64 c N -0.726 118.010 118.600 0.226 0.000 3.154 64 c HA 0.654 5.224 4.570 -0.000 0.000 0.312 64 c C -0.649 173.454 174.090 0.021 0.000 1.349 64 c CA -1.147 55.239 56.329 0.096 0.000 1.518 64 c CB 1.195 43.728 42.510 0.039 0.000 1.934 64 c HN 0.112 nan 8.230 nan 0.000 0.462 65 N N 0.791 119.478 118.700 -0.022 0.000 2.342 65 N HA 0.471 5.211 4.740 -0.000 0.000 0.293 65 N C -0.617 174.853 175.510 -0.067 0.000 1.026 65 N CA -0.155 52.876 53.050 -0.032 0.000 0.857 65 N CB 1.735 40.208 38.487 -0.022 0.000 1.256 65 N HN 0.932 nan 8.380 nan 0.000 0.484 66 D N 1.008 121.384 120.400 -0.040 0.000 2.469 66 D HA 0.225 4.865 4.640 -0.000 0.000 0.215 66 D C 0.931 177.235 176.300 0.006 0.000 1.154 66 D CA 0.015 53.995 54.000 -0.032 0.000 0.832 66 D CB -0.230 40.601 40.800 0.052 0.000 1.008 66 D HN 0.685 nan 8.370 nan 0.000 0.506 67 G N 1.926 110.725 108.800 -0.002 0.000 2.143 67 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.249 67 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.249 67 G C 0.731 175.634 174.900 0.005 0.000 0.981 67 G CA 0.357 45.457 45.100 -0.001 0.000 0.665 67 G HN 0.680 nan 8.290 nan 0.000 0.528 68 R N -1.706 118.800 120.500 0.011 0.000 2.451 68 R HA 0.259 4.599 4.340 -0.000 0.000 0.320 68 R C -0.327 175.975 176.300 0.002 0.000 0.731 68 R CA 0.186 56.292 56.100 0.009 0.000 0.978 68 R CB -0.340 29.975 30.300 0.025 0.000 1.654 68 R HN 0.183 nan 8.270 nan 0.000 0.520 69 T N 3.378 117.927 114.554 -0.008 0.000 2.749 69 T HA 0.388 4.738 4.350 -0.000 0.000 0.287 69 T C -2.548 172.113 174.700 -0.065 0.000 0.970 69 T CA -1.520 60.559 62.100 -0.035 0.000 0.980 69 T CB 1.779 70.625 68.868 -0.037 0.000 0.924 69 T HN -0.040 nan 8.240 nan 0.000 0.456 70 P HA 0.214 nan 4.420 nan 0.000 0.260 70 P C 1.014 178.233 177.300 -0.136 0.000 1.185 70 P CA 0.852 63.899 63.100 -0.089 0.000 0.763 70 P CB 0.136 31.787 31.700 -0.082 0.000 0.776 71 G N 2.298 111.024 108.800 -0.123 0.000 2.143 71 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 71 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 71 G C 0.522 175.302 174.900 -0.199 0.000 0.991 71 G CA 0.121 45.128 45.100 -0.154 0.000 0.689 71 G HN 0.724 nan 8.290 nan 0.000 0.522 72 S N -0.288 115.312 115.700 -0.166 0.000 2.596 72 S HA 0.193 4.663 4.470 -0.000 0.000 0.298 72 S C 1.798 176.326 174.600 -0.120 0.000 1.255 72 S CA 0.398 58.497 58.200 -0.167 0.000 1.083 72 S CB 0.225 63.369 63.200 -0.094 0.000 0.837 72 S HN 0.486 nan 8.310 nan 0.000 0.499 73 R N 3.254 123.681 120.500 -0.123 0.000 2.275 73 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 73 R C 0.593 176.893 176.300 -0.000 0.000 0.989 73 R CA 0.166 56.254 56.100 -0.020 0.000 1.016 73 R CB -0.248 30.106 30.300 0.090 0.000 0.918 73 R HN 0.788 nan 8.270 nan 0.000 0.473 74 N N 1.495 120.193 118.700 -0.004 0.000 2.689 74 N HA -0.204 4.536 4.740 -0.000 0.000 0.263 74 N C 0.396 175.956 175.510 0.083 0.000 0.987 74 N CA 0.240 53.316 53.050 0.043 0.000 0.782 74 N CB -0.934 37.569 38.487 0.026 0.000 0.903 74 N HN 0.292 nan 8.380 nan 0.000 0.547 75 L N -0.971 120.318 121.223 0.110 0.000 2.093 75 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 75 L C 2.135 179.146 176.870 0.235 0.000 1.085 75 L CA 1.452 56.385 54.840 0.154 0.000 0.755 75 L CB -0.259 41.852 42.059 0.088 0.000 0.904 75 L HN 0.489 nan 8.230 nan 0.000 0.435 76 c N -0.379 118.403 118.600 0.304 0.000 2.522 76 c HA 0.081 4.651 4.570 -0.000 0.000 0.271 76 c C 1.349 175.514 174.090 0.126 0.000 1.425 76 c CA -0.021 56.437 56.329 0.214 0.000 1.751 76 c CB -1.631 41.005 42.510 0.210 0.000 1.775 76 c HN 0.765 nan 8.230 nan 0.000 0.557 77 N N 0.451 119.215 118.700 0.107 0.000 2.783 77 N HA -0.185 4.555 4.740 -0.000 0.000 0.247 77 N C -0.557 174.980 175.510 0.045 0.000 1.089 77 N CA 1.086 54.175 53.050 0.064 0.000 0.690 77 N CB -1.520 37.001 38.487 0.057 0.000 0.991 77 N HN 0.767 nan 8.380 nan 0.000 0.552 78 I N -3.695 116.901 120.570 0.044 0.000 2.802 78 I HA 0.757 4.927 4.170 -0.000 0.000 0.298 78 I C -2.677 173.437 176.117 -0.006 0.000 1.176 78 I CA -2.208 59.103 61.300 0.019 0.000 1.025 78 I CB 2.720 40.734 38.000 0.024 0.000 1.243 78 I HN -0.216 nan 8.210 nan 0.000 0.424 79 P HA 0.199 nan 4.420 nan 0.000 0.277 79 P C 0.241 177.468 177.300 -0.123 0.000 1.240 79 P CA -0.304 62.756 63.100 -0.066 0.000 0.798 79 P CB 1.660 33.329 31.700 -0.052 0.000 0.979 80 c N 0.861 119.317 118.600 -0.241 0.000 2.448 80 c HA -0.092 4.477 4.570 -0.000 0.000 0.280 80 c C 2.998 176.849 174.090 -0.397 0.000 1.398 80 c CA 1.470 57.504 56.329 -0.491 0.000 1.774 80 c CB -1.872 39.974 42.510 -1.107 0.000 1.888 80 c HN 0.742 nan 8.230 nan 0.000 0.519 81 S N 2.158 117.725 115.700 -0.222 0.000 2.402 81 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 81 S C 1.893 176.459 174.600 -0.056 0.000 1.030 81 S CA 1.614 59.755 58.200 -0.098 0.000 1.003 81 S CB -0.451 62.718 63.200 -0.052 0.000 0.813 81 S HN 0.637 nan 8.310 nan 0.000 0.477 82 A N 1.106 123.890 122.820 -0.061 0.000 2.121 82 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 82 A C 2.103 179.683 177.584 -0.006 0.000 1.154 82 A CA 0.955 52.978 52.037 -0.024 0.000 0.679 82 A CB -0.590 18.399 19.000 -0.018 0.000 0.795 82 A HN 0.603 nan 8.150 nan 0.000 0.458 83 L N -0.838 120.379 121.223 -0.010 0.000 2.592 83 L HA 0.207 4.547 4.340 -0.000 0.000 0.227 83 L C 0.592 177.511 176.870 0.082 0.000 1.127 83 L CA 0.075 54.939 54.840 0.040 0.000 0.884 83 L CB 0.120 42.221 42.059 0.069 0.000 1.065 83 L HN 0.269 nan 8.230 nan 0.000 0.457 84 L N -0.442 120.823 121.223 0.070 0.000 3.108 84 L HA 0.254 4.594 4.340 -0.000 0.000 0.251 84 L C 0.245 177.156 176.870 0.069 0.000 1.315 84 L CA 0.076 54.974 54.840 0.097 0.000 1.048 84 L CB 0.546 42.680 42.059 0.126 0.000 1.432 84 L HN 0.022 nan 8.230 nan 0.000 0.543 85 S N -1.545 114.192 115.700 0.061 0.000 2.513 85 S HA 0.281 4.751 4.470 -0.000 0.000 0.299 85 S C 1.233 175.870 174.600 0.063 0.000 1.087 85 S CA -0.501 57.727 58.200 0.047 0.000 1.012 85 S CB 1.839 65.058 63.200 0.032 0.000 1.044 85 S HN 0.318 nan 8.310 nan 0.000 0.485 86 S N 2.349 118.072 115.700 0.037 0.000 2.441 86 S HA -0.120 4.350 4.470 -0.000 0.000 0.242 86 S C 0.524 175.175 174.600 0.084 0.000 1.018 86 S CA 1.142 59.355 58.200 0.021 0.000 0.988 86 S CB -0.332 62.846 63.200 -0.037 0.000 0.778 86 S HN 0.815 nan 8.310 nan 0.000 0.498 87 D N 1.256 121.697 120.400 0.068 0.000 2.359 87 D HA 0.188 4.827 4.640 -0.000 0.000 0.230 87 D C 0.961 177.270 176.300 0.016 0.000 1.118 87 D CA -0.634 53.404 54.000 0.063 0.000 0.844 87 D CB 0.532 41.359 40.800 0.045 0.000 1.059 87 D HN 0.331 nan 8.370 nan 0.000 0.493 88 I N 0.921 121.454 120.570 -0.060 0.000 3.444 88 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 88 I C 1.192 177.134 176.117 -0.291 0.000 1.302 88 I CA -0.110 61.072 61.300 -0.198 0.000 1.368 88 I CB -0.269 37.525 38.000 -0.343 0.000 1.048 88 I HN 0.095 nan 8.210 nan 0.000 0.487 89 T N 2.148 116.575 114.554 -0.213 0.000 2.580 89 T HA -0.241 4.109 4.350 -0.000 0.000 0.265 89 T C 2.224 176.877 174.700 -0.077 0.000 1.063 89 T CA 2.333 64.369 62.100 -0.106 0.000 1.170 89 T CB -0.426 68.495 68.868 0.088 0.000 0.863 89 T HN 0.628 nan 8.240 nan 0.000 0.418 90 A N 1.107 123.903 122.820 -0.040 0.000 1.927 90 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 90 A C 2.626 180.185 177.584 -0.041 0.000 1.185 90 A CA 2.446 54.467 52.037 -0.028 0.000 0.639 90 A CB -1.105 17.889 19.000 -0.009 0.000 0.820 90 A HN 0.450 nan 8.150 nan 0.000 0.451 91 S N -1.133 114.532 115.700 -0.058 0.000 2.383 91 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 91 S C 1.881 176.422 174.600 -0.099 0.000 1.026 91 S CA 1.263 59.434 58.200 -0.047 0.000 0.981 91 S CB -0.295 62.881 63.200 -0.040 0.000 0.818 91 S HN 0.359 nan 8.310 nan 0.000 0.472 92 V N 2.570 122.377 119.914 -0.179 0.000 2.283 92 V HA -0.106 4.014 4.120 -0.000 0.000 0.243 92 V C 2.133 178.101 176.094 -0.210 0.000 1.039 92 V CA 1.377 63.525 62.300 -0.254 0.000 1.016 92 V CB -0.689 30.939 31.823 -0.325 0.000 0.650 92 V HN 0.405 nan 8.190 nan 0.000 0.449 93 N N -0.427 118.189 118.700 -0.140 0.000 2.137 93 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 93 N C 1.837 177.295 175.510 -0.088 0.000 1.017 93 N CA 1.863 54.846 53.050 -0.111 0.000 0.859 93 N CB -0.765 37.690 38.487 -0.053 0.000 1.002 93 N HN 0.575 nan 8.380 nan 0.000 0.428 94 c N 0.651 119.215 118.600 -0.060 0.000 2.475 94 c HA 0.233 4.803 4.570 -0.000 0.000 0.279 94 c C 2.744 176.781 174.090 -0.087 0.000 1.322 94 c CA 0.727 57.028 56.329 -0.046 0.000 1.734 94 c CB -1.188 41.323 42.510 0.002 0.000 2.005 94 c HN 0.456 nan 8.230 nan 0.000 0.495 95 A N 0.725 123.535 122.820 -0.016 0.000 1.908 95 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 95 A C 2.220 179.885 177.584 0.135 0.000 1.181 95 A CA 1.896 54.041 52.037 0.180 0.000 0.627 95 A CB -0.634 18.468 19.000 0.170 0.000 0.818 95 A HN 0.749 nan 8.150 nan 0.000 0.445 96 K N -0.482 119.875 120.400 -0.071 0.000 2.103 96 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 96 K C 2.201 178.873 176.600 0.120 0.000 1.048 96 K CA 1.653 57.907 56.287 -0.055 0.000 0.930 96 K CB -0.154 32.111 32.500 -0.391 0.000 0.716 96 K HN 0.522 nan 8.250 nan 0.000 0.444 97 K N 1.166 121.572 120.400 0.010 0.000 2.057 97 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 97 K C 2.065 178.609 176.600 -0.092 0.000 1.050 97 K CA 1.005 57.297 56.287 0.008 0.000 0.935 97 K CB 0.014 32.520 32.500 0.011 0.000 0.715 97 K HN 0.055 nan 8.250 nan 0.000 0.439 98 I N 0.414 120.798 120.570 -0.310 0.000 2.202 98 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 98 I C 2.283 178.246 176.117 -0.256 0.000 1.091 98 I CA 0.727 61.654 61.300 -0.621 0.000 1.368 98 I CB -0.180 37.170 38.000 -1.082 0.000 1.058 98 I HN 0.015 nan 8.210 nan 0.000 0.410 99 V N 0.080 120.012 119.914 0.030 0.000 2.720 99 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 99 V C 2.090 178.268 176.094 0.140 0.000 1.082 99 V CA 2.047 64.446 62.300 0.165 0.000 1.101 99 V CB -0.150 31.958 31.823 0.475 0.000 0.693 99 V HN 0.373 nan 8.190 nan 0.000 0.479 100 S N -0.797 114.977 115.700 0.124 0.000 2.575 100 S HA -0.011 4.459 4.470 -0.000 0.000 0.215 100 S C 1.284 175.915 174.600 0.053 0.000 0.966 100 S CA 0.613 58.871 58.200 0.097 0.000 0.911 100 S CB -0.057 63.216 63.200 0.122 0.000 0.780 100 S HN 0.738 nan 8.310 nan 0.000 0.514 101 D N 0.945 121.362 120.400 0.028 0.000 2.340 101 D HA 0.194 4.834 4.640 -0.000 0.000 0.220 101 D C 1.258 177.564 176.300 0.011 0.000 1.039 101 D CA 0.705 54.728 54.000 0.038 0.000 0.866 101 D CB -0.108 40.747 40.800 0.092 0.000 0.913 101 D HN 0.391 nan 8.370 nan 0.000 0.523 102 G N 0.478 109.283 108.800 0.008 0.000 2.154 102 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.186 102 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.186 102 G C 0.877 175.778 174.900 0.002 0.000 1.000 102 G CA 0.140 45.243 45.100 0.005 0.000 0.664 102 G HN 0.306 nan 8.290 nan 0.000 0.513 103 N N 0.308 119.004 118.700 -0.008 0.000 2.171 103 N HA 0.422 5.162 4.740 -0.000 0.000 0.212 103 N C 1.620 177.138 175.510 0.014 0.000 1.184 103 N CA 1.821 54.869 53.050 -0.004 0.000 0.888 103 N CB 0.428 38.893 38.487 -0.037 0.000 1.038 103 N HN 1.538 nan 8.380 nan 0.000 0.517 104 G N 1.376 110.194 108.800 0.029 0.000 2.564 104 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.273 104 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.273 104 G C 0.731 175.523 174.900 -0.180 0.000 1.242 104 G CA 0.384 45.519 45.100 0.059 0.000 0.951 104 G HN 0.250 nan 8.290 nan 0.000 0.564 105 M N 1.389 120.650 119.600 -0.565 0.000 2.618 105 M HA 0.056 4.536 4.480 -0.000 0.000 0.240 105 M C 1.904 177.999 176.300 -0.341 0.000 1.123 105 M CA 0.349 55.123 55.300 -0.877 0.000 1.060 105 M CB -0.271 30.879 32.600 -2.416 0.000 1.535 105 M HN 0.471 nan 8.290 nan 0.000 0.507 106 N N 1.144 119.809 118.700 -0.057 0.000 2.585 106 N HA -0.079 4.660 4.740 -0.000 0.000 0.188 106 N C 1.507 177.048 175.510 0.052 0.000 1.102 106 N CA 0.894 54.044 53.050 0.166 0.000 0.920 106 N CB -0.036 38.549 38.487 0.163 0.000 0.963 106 N HN 0.357 nan 8.380 nan 0.000 0.447 107 A N -0.096 122.656 122.820 -0.112 0.000 2.067 107 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 107 A C 0.629 178.005 177.584 -0.346 0.000 1.158 107 A CA 0.464 52.313 52.037 -0.314 0.000 0.661 107 A CB -0.107 18.489 19.000 -0.675 0.000 0.801 107 A HN 0.264 nan 8.150 nan 0.000 0.452 108 W N 0.556 121.842 121.300 -0.023 0.000 2.283 108 W HA 0.393 5.053 4.660 -0.000 0.000 0.317 108 W C 0.712 177.293 176.519 0.104 0.000 1.042 108 W CA -0.872 56.492 57.345 0.031 0.000 1.348 108 W CB 1.007 30.454 29.460 -0.020 0.000 1.216 108 W HN 0.036 nan 8.180 nan 0.000 0.404 109 V N 3.412 123.478 119.914 0.252 0.000 2.282 109 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 109 V C 2.389 178.586 176.094 0.173 0.000 1.057 109 V CA 2.610 65.019 62.300 0.182 0.000 1.032 109 V CB -1.430 30.465 31.823 0.121 0.000 0.645 109 V HN 0.669 nan 8.190 nan 0.000 0.447 110 A N -0.638 122.302 122.820 0.199 0.000 1.917 110 A HA -0.314 4.005 4.320 -0.000 0.000 0.219 110 A C 1.960 179.602 177.584 0.097 0.000 1.182 110 A CA 2.323 54.441 52.037 0.135 0.000 0.633 110 A CB -1.001 18.108 19.000 0.182 0.000 0.819 110 A HN 0.783 nan 8.150 nan 0.000 0.448 111 W N 0.147 121.450 121.300 0.005 0.000 2.418 111 W HA -0.065 4.595 4.660 -0.000 0.000 0.292 111 W C 2.428 178.915 176.519 -0.053 0.000 1.213 111 W CA 1.601 58.911 57.345 -0.059 0.000 1.283 111 W CB -0.130 29.280 29.460 -0.084 0.000 1.119 111 W HN 0.224 nan 8.180 nan 0.000 0.542 112 R N -0.015 120.577 120.500 0.152 0.000 2.073 112 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 112 R C 1.662 177.871 176.300 -0.152 0.000 1.134 112 R CA 1.761 57.861 56.100 0.000 0.000 0.952 112 R CB -0.529 29.848 30.300 0.127 0.000 0.850 112 R HN 0.165 nan 8.270 nan 0.000 0.433 113 N N -0.360 118.267 118.700 -0.121 0.000 2.446 113 N HA -0.022 4.718 4.740 -0.000 0.000 0.179 113 N C 1.069 176.411 175.510 -0.281 0.000 1.054 113 N CA 0.742 53.695 53.050 -0.162 0.000 0.905 113 N CB 0.366 38.785 38.487 -0.112 0.000 0.973 113 N HN 0.126 nan 8.380 nan 0.000 0.448 114 R N -1.625 118.640 120.500 -0.392 0.000 2.568 114 R HA 0.324 4.664 4.340 -0.000 0.000 0.254 114 R C 0.979 177.017 176.300 -0.436 0.000 0.925 114 R CA 0.120 55.863 56.100 -0.594 0.000 1.025 114 R CB 0.091 29.582 30.300 -1.347 0.000 1.428 114 R HN 0.169 nan 8.270 nan 0.000 0.573 115 c N 0.637 118.949 118.600 -0.479 0.000 2.426 115 c HA 0.252 4.822 4.570 -0.000 0.000 0.436 115 c C 1.172 174.848 174.090 -0.690 0.000 1.380 115 c CA -0.401 55.635 56.329 -0.488 0.000 2.446 115 c CB 0.303 42.434 42.510 -0.631 0.000 2.794 115 c HN 0.213 nan 8.230 nan 0.000 0.559 116 K N 1.263 120.962 120.400 -1.168 0.000 2.453 116 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 116 K C 1.072 177.407 176.600 -0.443 0.000 1.045 116 K CA 1.240 56.911 56.287 -1.027 0.000 1.059 116 K CB -0.262 31.553 32.500 -1.141 0.000 0.901 116 K HN 0.669 nan 8.250 nan 0.000 0.475 117 G N 2.519 111.163 108.800 -0.261 0.000 2.195 117 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 117 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 117 G C 0.099 174.938 174.900 -0.102 0.000 0.984 117 G CA 0.468 45.484 45.100 -0.141 0.000 0.633 117 G HN 0.846 nan 8.290 nan 0.000 0.525 118 T N -1.950 112.538 114.554 -0.111 0.000 2.945 118 T HA 0.553 4.903 4.350 -0.000 0.000 0.286 118 T C -0.205 174.505 174.700 0.017 0.000 1.025 118 T CA 0.103 62.179 62.100 -0.041 0.000 1.039 118 T CB 2.177 71.034 68.868 -0.019 0.000 1.068 118 T HN 0.015 nan 8.240 nan 0.000 0.497 119 D N 1.979 122.400 120.400 0.035 0.000 2.597 119 D HA 0.040 4.680 4.640 -0.000 0.000 0.228 119 D C 1.718 178.088 176.300 0.117 0.000 1.120 119 D CA -0.408 53.624 54.000 0.053 0.000 1.083 119 D CB -0.479 40.331 40.800 0.016 0.000 1.116 119 D HN 0.521 nan 8.370 nan 0.000 0.487 120 V N 0.803 120.830 119.914 0.188 0.000 2.720 120 V HA -0.255 3.865 4.120 -0.000 0.000 0.256 120 V C 1.902 178.195 176.094 0.333 0.000 1.082 120 V CA 1.144 63.658 62.300 0.356 0.000 1.101 120 V CB -0.690 31.311 31.823 0.297 0.000 0.693 120 V HN 0.182 nan 8.190 nan 0.000 0.479 121 Q N 1.388 121.305 119.800 0.195 0.000 2.226 121 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 121 Q C 2.377 178.445 176.000 0.115 0.000 0.975 121 Q CA 1.976 57.871 55.803 0.154 0.000 0.866 121 Q CB -0.898 27.901 28.738 0.100 0.000 0.915 121 Q HN 0.779 nan 8.270 nan 0.000 0.440 122 A N -0.925 121.919 122.820 0.041 0.000 2.019 122 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 122 A C 1.581 179.104 177.584 -0.102 0.000 1.164 122 A CA 0.971 52.962 52.037 -0.077 0.000 0.644 122 A CB -0.955 17.930 19.000 -0.192 0.000 0.805 122 A HN 0.566 nan 8.150 nan 0.000 0.449 123 W N 0.363 121.711 121.300 0.081 0.000 2.374 123 W HA -0.094 4.566 4.660 -0.000 0.000 0.288 123 W C 1.868 178.431 176.519 0.072 0.000 1.218 123 W CA 1.202 58.603 57.345 0.094 0.000 1.245 123 W CB -0.173 29.362 29.460 0.125 0.000 1.126 123 W HN 0.528 nan 8.180 nan 0.000 0.545 124 I N -1.901 118.822 120.570 0.254 0.000 3.883 124 I HA 0.250 4.420 4.170 -0.000 0.000 0.326 124 I C 0.843 177.014 176.117 0.090 0.000 1.283 124 I CA -0.233 61.161 61.300 0.157 0.000 1.161 124 I CB -0.260 37.825 38.000 0.140 0.000 1.012 124 I HN -0.320 nan 8.210 nan 0.000 0.421 125 R N 2.237 122.773 120.500 0.060 0.000 2.543 125 R HA 0.277 4.617 4.340 -0.000 0.000 0.277 125 R C 1.146 177.459 176.300 0.021 0.000 1.074 125 R CA 0.772 56.889 56.100 0.028 0.000 1.076 125 R CB 0.676 30.977 30.300 0.001 0.000 0.993 125 R HN 0.529 nan 8.270 nan 0.000 0.459 126 G N 1.123 109.935 108.800 0.019 0.000 2.184 126 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 126 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 126 G C 0.830 175.743 174.900 0.021 0.000 0.975 126 G CA 0.355 45.464 45.100 0.014 0.000 0.642 126 G HN 0.646 nan 8.290 nan 0.000 0.536 127 c N -0.074 118.544 118.600 0.029 0.000 2.562 127 c HA 0.410 4.980 4.570 -0.000 0.000 0.266 127 c C 1.777 175.882 174.090 0.024 0.000 1.382 127 c CA 0.327 56.673 56.329 0.029 0.000 1.742 127 c CB -0.773 41.761 42.510 0.039 0.000 1.812 127 c HN 0.688 nan 8.230 nan 0.000 0.559 128 R N -0.073 120.441 120.500 0.023 0.000 3.333 128 R HA -0.151 4.189 4.340 -0.000 0.000 0.256 128 R C -0.197 176.115 176.300 0.019 0.000 1.010 128 R CA 0.175 56.286 56.100 0.019 0.000 0.680 128 R CB -2.159 28.150 30.300 0.015 0.000 1.102 128 R HN 0.574 nan 8.270 nan 0.000 0.440 129 L N 0.000 121.237 121.223 0.023 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.853 54.840 0.022 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502