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 3h7h_1_A DATA FIRST_RESID 0 DATA SEQUENCE MGALETVPKD LRHLRACLLC SLVKTIDQFE YDGCDNCDAY LQMKGNREMV DATA SEQUENCE YDCTSSSFDG IIAMMSPEDS WVSKWQRVSN FKPGVYAVSV TGRLPQGIVR DATA SEQUENCE ELKSRGVAYK SRDTAIKT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.322 176.300 0.036 0.000 1.140 0 M CA 0.000 55.318 55.300 0.031 0.000 0.988 0 M CB 0.000 32.620 32.600 0.034 0.000 1.302 1 G N 0.971 109.791 108.800 0.033 0.000 2.425 1 G HA2 0.723 4.682 3.960 -0.002 0.000 0.302 1 G HA3 0.723 4.682 3.960 -0.002 0.000 0.302 1 G C -0.901 174.011 174.900 0.019 0.000 1.159 1 G CA 0.017 45.137 45.100 0.033 0.000 0.865 1 G HN 0.310 nan 8.290 nan 0.000 0.515 2 A N 1.513 124.340 122.820 0.012 0.000 2.331 2 A HA 0.570 4.889 4.320 -0.002 0.000 0.320 2 A C 0.847 178.426 177.584 -0.009 0.000 1.138 2 A CA -0.615 51.423 52.037 0.001 0.000 0.790 2 A CB 1.538 20.536 19.000 -0.003 0.000 1.206 2 A HN 0.729 nan 8.150 nan 0.000 0.470 3 L N 1.753 122.972 121.223 -0.007 0.000 2.079 3 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 3 L C 2.204 179.059 176.870 -0.025 0.000 1.081 3 L CA 2.516 57.349 54.840 -0.013 0.000 0.752 3 L CB -0.551 41.504 42.059 -0.008 0.000 0.896 3 L HN 0.970 nan 8.230 nan 0.000 0.433 4 E N -1.507 118.680 120.200 -0.021 0.000 2.209 4 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 4 E C 1.580 178.142 176.600 -0.063 0.000 0.993 4 E CA 1.617 58.002 56.400 -0.026 0.000 0.819 4 E CB 0.028 29.725 29.700 -0.005 0.000 0.745 4 E HN 0.540 nan 8.360 nan 0.000 0.477 5 T N 0.414 114.926 114.554 -0.071 0.000 2.951 5 T HA -0.009 4.339 4.350 -0.002 0.000 0.268 5 T C 0.716 175.328 174.700 -0.146 0.000 1.073 5 T CA 0.499 62.529 62.100 -0.117 0.000 1.134 5 T CB 0.133 68.948 68.868 -0.088 0.000 0.884 5 T HN -0.046 nan 8.240 nan 0.000 0.479 6 V N 3.577 123.431 119.914 -0.100 0.000 2.637 6 V HA 0.166 4.285 4.120 -0.002 0.000 0.296 6 V C -2.166 173.864 176.094 -0.107 0.000 1.046 6 V CA -2.076 60.168 62.300 -0.093 0.000 1.066 6 V CB 0.479 32.271 31.823 -0.051 0.000 0.968 6 V HN 0.150 nan 8.190 nan 0.000 0.483 7 P HA 0.025 nan 4.420 nan 0.000 0.262 7 P C 0.508 177.771 177.300 -0.063 0.000 1.182 7 P CA 0.048 63.090 63.100 -0.097 0.000 0.761 7 P CB 0.298 31.959 31.700 -0.065 0.000 0.795 8 K N 2.465 122.828 120.400 -0.062 0.000 2.228 8 K HA -0.020 4.299 4.320 -0.002 0.000 0.202 8 K C -0.033 176.550 176.600 -0.028 0.000 1.051 8 K CA 0.856 57.116 56.287 -0.045 0.000 0.960 8 K CB -0.124 32.346 32.500 -0.051 0.000 0.743 8 K HN 0.509 nan 8.250 nan 0.000 0.458 9 D N -1.335 119.052 120.400 -0.020 0.000 2.768 9 D HA 0.132 4.771 4.640 -0.002 0.000 0.327 9 D C 0.168 176.468 176.300 0.001 0.000 1.302 9 D CA -0.879 53.114 54.000 -0.011 0.000 0.897 9 D CB 0.312 41.104 40.800 -0.013 0.000 1.420 9 D HN -0.082 nan 8.370 nan 0.000 0.494 10 L N -1.328 119.894 121.223 -0.001 0.000 2.607 10 L HA 0.299 4.638 4.340 -0.002 0.000 0.228 10 L C 1.054 177.920 176.870 -0.007 0.000 1.123 10 L CA -0.245 54.602 54.840 0.013 0.000 0.890 10 L CB -0.080 41.984 42.059 0.008 0.000 1.103 10 L HN 0.234 nan 8.230 nan 0.000 0.468 11 R N 0.138 120.611 120.500 -0.046 0.000 2.349 11 R HA 0.142 4.481 4.340 -0.002 0.000 0.299 11 R C -0.111 176.151 176.300 -0.063 0.000 1.027 11 R CA -0.414 55.592 56.100 -0.157 0.000 0.958 11 R CB 0.319 30.479 30.300 -0.234 0.000 1.047 11 R HN 0.208 nan 8.270 nan 0.000 0.468 12 H N 1.947 121.058 119.070 0.070 0.000 2.770 12 H HA -0.193 4.362 4.556 -0.002 0.000 0.309 12 H C -0.550 174.847 175.328 0.115 0.000 1.206 12 H CA 0.608 56.709 56.048 0.088 0.000 1.147 12 H CB -1.656 28.150 29.762 0.074 0.000 1.422 12 H HN 0.507 nan 8.280 nan 0.000 0.420 13 L N 0.766 122.130 121.223 0.236 0.000 2.426 13 L HA 0.233 4.572 4.340 -0.002 0.000 0.271 13 L C 1.146 178.248 176.870 0.386 0.000 1.169 13 L CA 0.642 55.651 54.840 0.283 0.000 0.836 13 L CB 0.591 42.871 42.059 0.370 0.000 1.112 13 L HN 0.144 nan 8.230 nan 0.000 0.465 14 R N 1.941 122.622 120.500 0.303 0.000 2.808 14 R HA 0.780 5.119 4.340 -0.002 0.000 0.272 14 R C -1.258 175.093 176.300 0.086 0.000 0.995 14 R CA -0.944 55.310 56.100 0.256 0.000 0.917 14 R CB 2.064 32.452 30.300 0.148 0.000 1.217 14 R HN 0.655 nan 8.270 nan 0.000 0.471 15 A N 0.889 123.678 122.820 -0.053 0.000 2.331 15 A HA 0.364 4.683 4.320 -0.002 0.000 0.320 15 A C -0.318 177.181 177.584 -0.142 0.000 1.138 15 A CA -0.619 51.320 52.037 -0.164 0.000 0.790 15 A CB 1.142 19.974 19.000 -0.281 0.000 1.206 15 A HN 0.865 nan 8.150 nan 0.000 0.470 16 C N 3.599 122.811 119.300 -0.147 0.000 2.633 16 C HA 0.190 4.649 4.460 -0.002 0.000 0.415 16 C C 1.703 176.641 174.990 -0.088 0.000 1.393 16 C CA -0.082 58.806 59.018 -0.217 0.000 1.700 16 C CB -1.644 26.013 27.740 -0.139 0.000 2.541 16 C HN 0.815 nan 8.230 nan 0.000 0.603 17 L N 4.560 125.730 121.223 -0.088 0.000 2.376 17 L HA -0.053 4.285 4.340 -0.002 0.000 0.219 17 L C 2.010 178.944 176.870 0.106 0.000 1.133 17 L CA 0.497 55.348 54.840 0.017 0.000 0.816 17 L CB -0.438 41.612 42.059 -0.015 0.000 0.933 17 L HN 0.748 nan 8.230 nan 0.000 0.449 18 L N -0.589 120.646 121.223 0.021 0.000 2.221 18 L HA -0.062 4.277 4.340 -0.002 0.000 0.202 18 L C 2.193 179.109 176.870 0.077 0.000 1.074 18 L CA 1.492 56.380 54.840 0.079 0.000 0.795 18 L CB 0.086 42.131 42.059 -0.024 0.000 0.960 18 L HN 0.439 nan 8.230 nan 0.000 0.458 19 C N -2.550 116.735 119.300 -0.024 0.000 3.403 19 C HA 0.480 4.939 4.460 -0.002 0.000 0.317 19 C C 1.745 176.826 174.990 0.152 0.000 1.346 19 C CA 0.269 59.227 59.018 -0.100 0.000 1.743 19 C CB -0.176 27.178 27.740 -0.642 0.000 2.308 19 C HN 0.783 nan 8.230 nan 0.000 0.675 20 S N -0.638 115.136 115.700 0.124 0.000 2.857 20 S HA -0.249 4.220 4.470 -0.002 0.000 0.268 20 S C -0.247 174.415 174.600 0.103 0.000 1.297 20 S CA 0.751 59.045 58.200 0.157 0.000 1.280 20 S CB -2.867 60.467 63.200 0.222 0.000 1.562 20 S HN 1.423 nan 8.310 nan 0.000 0.661 21 L N 2.500 123.708 121.223 -0.025 0.000 2.514 21 L HA 0.564 4.903 4.340 -0.002 0.000 0.280 21 L C 0.061 176.821 176.870 -0.184 0.000 1.223 21 L CA 0.420 55.017 54.840 -0.404 0.000 0.864 21 L CB 0.998 42.861 42.059 -0.327 0.000 1.118 21 L HN 0.345 nan 8.230 nan 0.000 0.494 22 V N 6.105 125.822 119.914 -0.328 0.000 2.417 22 V HA 0.576 4.694 4.120 -0.002 0.000 0.291 22 V C 0.022 175.950 176.094 -0.277 0.000 1.024 22 V CA -0.678 61.457 62.300 -0.275 0.000 0.861 22 V CB 1.315 32.884 31.823 -0.423 0.000 0.985 22 V HN 0.849 nan 8.190 nan 0.000 0.436 23 K N 1.534 121.772 120.400 -0.269 0.000 2.499 23 K HA 0.558 4.877 4.320 -0.002 0.000 0.277 23 K C -0.413 176.075 176.600 -0.188 0.000 1.025 23 K CA -0.879 55.157 56.287 -0.418 0.000 0.900 23 K CB 2.224 34.159 32.500 -0.941 0.000 1.494 23 K HN 0.702 nan 8.250 nan 0.000 0.442 24 T N -1.695 112.773 114.554 -0.144 0.000 2.868 24 T HA 0.175 4.523 4.350 -0.002 0.000 0.292 24 T C 1.397 176.131 174.700 0.057 0.000 1.028 24 T CA -0.502 61.603 62.100 0.009 0.000 1.059 24 T CB 0.605 69.482 68.868 0.015 0.000 0.991 24 T HN 0.652 nan 8.240 nan 0.000 0.531 25 I N 0.447 121.093 120.570 0.128 0.000 2.194 25 I HA -0.207 3.962 4.170 -0.002 0.000 0.246 25 I C 1.751 177.908 176.117 0.067 0.000 1.093 25 I CA 1.875 63.232 61.300 0.094 0.000 1.355 25 I CB -0.189 37.786 38.000 -0.043 0.000 1.046 25 I HN 0.669 nan 8.210 nan 0.000 0.413 26 D N 0.217 120.642 120.400 0.041 0.000 2.144 26 D HA -0.206 4.432 4.640 -0.002 0.000 0.199 26 D C 2.224 178.549 176.300 0.042 0.000 0.984 26 D CA 1.199 55.218 54.000 0.032 0.000 0.834 26 D CB -0.190 40.613 40.800 0.004 0.000 0.955 26 D HN 0.550 nan 8.370 nan 0.000 0.465 27 Q N -0.764 119.025 119.800 -0.019 0.000 2.119 27 Q HA -0.065 4.273 4.340 -0.002 0.000 0.201 27 Q C 2.135 178.092 176.000 -0.071 0.000 0.972 27 Q CA 0.745 56.510 55.803 -0.064 0.000 0.847 27 Q CB -0.128 28.485 28.738 -0.210 0.000 0.903 27 Q HN 0.326 nan 8.270 nan 0.000 0.433 28 F N 1.013 120.950 119.950 -0.022 0.000 2.134 28 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 28 F C 2.428 178.211 175.800 -0.028 0.000 1.097 28 F CA 1.213 59.184 58.000 -0.049 0.000 1.264 28 F CB -0.001 38.943 39.000 -0.093 0.000 1.001 28 F HN 0.165 nan 8.300 nan 0.000 0.479 29 E N -0.475 119.826 120.200 0.169 0.000 2.051 29 E HA -0.293 4.055 4.350 -0.002 0.000 0.192 29 E C 2.122 178.803 176.600 0.134 0.000 0.991 29 E CA 1.448 57.918 56.400 0.116 0.000 0.799 29 E CB -0.340 29.417 29.700 0.096 0.000 0.748 29 E HN 0.482 nan 8.360 nan 0.000 0.449 30 Y N 0.996 121.298 120.300 0.003 0.000 2.220 30 Y HA -0.119 4.430 4.550 -0.002 0.000 0.291 30 Y C 1.403 177.294 175.900 -0.015 0.000 1.129 30 Y CA 1.809 59.902 58.100 -0.011 0.000 1.161 30 Y CB 0.359 38.804 38.460 -0.025 0.000 0.997 30 Y HN 0.063 nan 8.280 nan 0.000 0.522 31 D N -1.046 119.341 120.400 -0.022 0.000 2.474 31 D HA 0.234 4.873 4.640 -0.002 0.000 0.213 31 D C 1.083 177.357 176.300 -0.044 0.000 1.120 31 D CA 0.956 54.892 54.000 -0.107 0.000 0.836 31 D CB 0.505 41.271 40.800 -0.057 0.000 1.019 31 D HN 0.389 nan 8.370 nan 0.000 0.507 32 G N 1.111 109.930 108.800 0.031 0.000 2.750 32 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.228 32 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.228 32 G C 0.072 175.076 174.900 0.172 0.000 1.367 32 G CA -0.327 44.831 45.100 0.096 0.000 0.871 32 G HN 0.407 nan 8.290 nan 0.000 0.560 33 C N 0.478 119.900 119.300 0.202 0.000 2.499 33 C HA 0.541 5.000 4.460 -0.002 0.000 0.386 33 C C 1.862 176.885 174.990 0.054 0.000 1.293 33 C CA 0.412 59.556 59.018 0.209 0.000 1.884 33 C CB -0.715 27.119 27.740 0.156 0.000 2.509 33 C HN 0.693 nan 8.230 nan 0.000 0.566 34 D N 2.472 122.873 120.400 0.002 0.000 2.182 34 D HA -0.123 4.515 4.640 -0.002 0.000 0.201 34 D C 1.565 177.863 176.300 -0.003 0.000 0.986 34 D CA 1.600 55.589 54.000 -0.019 0.000 0.847 34 D CB 0.142 40.916 40.800 -0.044 0.000 0.942 34 D HN 0.648 nan 8.370 nan 0.000 0.467 35 N N -0.907 117.774 118.700 -0.030 0.000 2.368 35 N HA 0.010 4.749 4.740 -0.002 0.000 0.178 35 N C 0.976 176.476 175.510 -0.017 0.000 1.021 35 N CA 0.572 53.584 53.050 -0.062 0.000 0.875 35 N CB 0.086 38.390 38.487 -0.305 0.000 1.020 35 N HN 0.243 nan 8.380 nan 0.000 0.433 36 C N 0.086 119.378 119.300 -0.013 0.000 3.038 36 C HA 0.242 4.701 4.460 -0.002 0.000 0.279 36 C C 1.818 176.867 174.990 0.097 0.000 1.276 36 C CA -0.873 58.177 59.018 0.055 0.000 1.697 36 C CB -0.426 27.307 27.740 -0.012 0.000 2.032 36 C HN 0.296 nan 8.230 nan 0.000 0.636 37 D N 1.879 122.307 120.400 0.047 0.000 2.264 37 D HA -0.020 4.619 4.640 -0.002 0.000 0.208 37 D C 2.166 178.452 176.300 -0.022 0.000 0.966 37 D CA 1.160 55.169 54.000 0.016 0.000 0.864 37 D CB 0.060 40.862 40.800 0.003 0.000 0.933 37 D HN 0.438 nan 8.370 nan 0.000 0.499 38 A N -0.777 122.009 122.820 -0.056 0.000 2.024 38 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 38 A C 1.462 178.822 177.584 -0.374 0.000 1.164 38 A CA 1.275 53.170 52.037 -0.235 0.000 0.643 38 A CB -0.630 18.168 19.000 -0.338 0.000 0.806 38 A HN 0.377 nan 8.150 nan 0.000 0.451 39 Y N -1.551 118.735 120.300 -0.023 0.000 2.500 39 Y HA 0.277 4.826 4.550 -0.001 0.000 0.284 39 Y C 2.018 177.894 175.900 -0.040 0.000 1.118 39 Y CA 0.528 58.612 58.100 -0.026 0.000 1.241 39 Y CB 0.026 38.474 38.460 -0.021 0.000 1.171 39 Y HN 0.103 nan 8.280 nan 0.000 0.540 40 L N -0.765 120.514 121.223 0.094 0.000 2.249 40 L HA -0.026 4.312 4.340 -0.002 0.000 0.207 40 L C 0.334 177.197 176.870 -0.012 0.000 1.090 40 L CA 0.461 55.311 54.840 0.016 0.000 0.802 40 L CB -0.192 41.853 42.059 -0.023 0.000 0.947 40 L HN 0.143 nan 8.230 nan 0.000 0.453 41 Q N 0.861 120.651 119.800 -0.016 0.000 2.452 41 Q HA -0.243 4.096 4.340 -0.002 0.000 0.318 41 Q C 0.872 176.859 176.000 -0.023 0.000 1.386 41 Q CA 1.229 57.016 55.803 -0.026 0.000 0.872 41 Q CB -1.402 27.317 28.738 -0.033 0.000 1.151 41 Q HN 0.715 nan 8.270 nan 0.000 0.417 42 M N -2.309 117.279 119.600 -0.020 0.000 2.465 42 M HA 0.167 4.646 4.480 -0.002 0.000 0.249 42 M C 0.711 177.012 176.300 0.003 0.000 1.130 42 M CA 0.376 55.664 55.300 -0.020 0.000 1.067 42 M CB 0.275 32.844 32.600 -0.052 0.000 1.394 42 M HN 0.093 nan 8.290 nan 0.000 0.483 43 K N 2.099 122.500 120.400 0.002 0.000 2.472 43 K HA 0.185 4.503 4.320 -0.002 0.000 0.280 43 K C 0.954 177.549 176.600 -0.009 0.000 1.028 43 K CA 1.363 57.647 56.287 -0.006 0.000 1.045 43 K CB -0.016 32.460 32.500 -0.040 0.000 0.902 43 K HN 0.592 nan 8.250 nan 0.000 0.478 44 G N 2.812 111.616 108.800 0.007 0.000 2.184 44 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 44 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 44 G C -0.244 174.670 174.900 0.023 0.000 0.975 44 G CA 0.351 45.460 45.100 0.015 0.000 0.642 44 G HN 0.716 nan 8.290 nan 0.000 0.536 45 N N -0.315 118.399 118.700 0.024 0.000 2.609 45 N HA 0.366 5.105 4.740 -0.002 0.000 0.268 45 N C 1.301 176.834 175.510 0.038 0.000 1.106 45 N CA -0.637 52.430 53.050 0.028 0.000 0.823 45 N CB 0.614 39.110 38.487 0.014 0.000 1.263 45 N HN 0.246 nan 8.380 nan 0.000 0.533 46 R N 1.128 121.666 120.500 0.064 0.000 2.117 46 R HA -0.121 4.217 4.340 -0.002 0.000 0.243 46 R C 0.942 177.351 176.300 0.181 0.000 1.143 46 R CA 1.652 57.811 56.100 0.099 0.000 0.968 46 R CB 0.249 30.646 30.300 0.163 0.000 0.863 46 R HN 0.632 nan 8.270 nan 0.000 0.444 47 E N -0.004 120.287 120.200 0.151 0.000 2.077 47 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 47 E C 1.879 178.543 176.600 0.107 0.000 0.989 47 E CA 1.218 57.710 56.400 0.153 0.000 0.800 47 E CB -0.102 29.639 29.700 0.069 0.000 0.746 47 E HN 0.142 nan 8.360 nan 0.000 0.452 48 M N 0.693 120.319 119.600 0.043 0.000 2.175 48 M HA -0.117 4.361 4.480 -0.002 0.000 0.264 48 M C 2.075 178.344 176.300 -0.051 0.000 1.063 48 M CA 1.138 56.435 55.300 -0.005 0.000 1.119 48 M CB -0.037 32.552 32.600 -0.018 0.000 1.377 48 M HN -0.075 nan 8.290 nan 0.000 0.415 49 V N -0.461 119.408 119.914 -0.075 0.000 2.287 49 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 49 V C 2.071 178.012 176.094 -0.256 0.000 1.053 49 V CA 1.971 64.143 62.300 -0.213 0.000 1.027 49 V CB -1.193 30.489 31.823 -0.235 0.000 0.646 49 V HN 0.432 nan 8.190 nan 0.000 0.447 50 Y N 0.323 120.581 120.300 -0.069 0.000 2.274 50 Y HA -0.189 4.359 4.550 -0.003 0.000 0.290 50 Y C 2.462 178.321 175.900 -0.067 0.000 1.145 50 Y CA 1.610 59.675 58.100 -0.058 0.000 1.203 50 Y CB -0.385 38.054 38.460 -0.035 0.000 0.984 50 Y HN 0.313 nan 8.280 nan 0.000 0.533 51 D N -1.768 118.662 120.400 0.052 0.000 2.194 51 D HA -0.081 4.557 4.640 -0.002 0.000 0.204 51 D C 1.698 177.957 176.300 -0.069 0.000 0.964 51 D CA 1.008 55.006 54.000 -0.004 0.000 0.846 51 D CB -0.173 40.618 40.800 -0.014 0.000 0.962 51 D HN 0.304 nan 8.370 nan 0.000 0.490 52 C N 0.237 119.461 119.300 -0.126 0.000 2.780 52 C HA 0.192 4.650 4.460 -0.002 0.000 0.267 52 C C 1.164 176.007 174.990 -0.245 0.000 1.266 52 C CA -0.086 58.821 59.018 -0.184 0.000 1.709 52 C CB -0.520 27.099 27.740 -0.202 0.000 1.975 52 C HN 0.332 nan 8.230 nan 0.000 0.582 53 T N -2.352 112.045 114.554 -0.262 0.000 2.901 53 T HA 0.605 4.954 4.350 -0.002 0.000 0.293 53 T C -0.794 173.836 174.700 -0.116 0.000 1.084 53 T CA -0.340 61.582 62.100 -0.297 0.000 1.008 53 T CB 1.910 70.424 68.868 -0.590 0.000 1.170 53 T HN 0.022 nan 8.240 nan 0.000 0.509 54 S N -0.143 115.538 115.700 -0.032 0.000 2.521 54 S HA 0.501 4.970 4.470 -0.002 0.000 0.295 54 S C 1.057 175.770 174.600 0.188 0.000 1.098 54 S CA -0.133 58.116 58.200 0.081 0.000 0.999 54 S CB 1.512 64.775 63.200 0.106 0.000 1.034 54 S HN 1.092 nan 8.310 nan 0.000 0.483 55 S N 2.568 118.379 115.700 0.186 0.000 2.562 55 S HA 0.147 4.616 4.470 -0.002 0.000 0.221 55 S C 0.379 175.075 174.600 0.160 0.000 0.975 55 S CA -0.143 58.192 58.200 0.225 0.000 0.918 55 S CB -0.111 63.193 63.200 0.174 0.000 0.772 55 S HN 0.468 nan 8.310 nan 0.000 0.531 56 S N 2.629 118.418 115.700 0.148 0.000 2.434 56 S HA 0.657 5.126 4.470 -0.002 0.000 0.318 56 S C -0.627 174.073 174.600 0.167 0.000 1.062 56 S CA -0.881 57.357 58.200 0.064 0.000 1.116 56 S CB -0.315 62.919 63.200 0.057 0.000 0.977 56 S HN 0.568 nan 8.310 nan 0.000 0.480 57 F N -0.411 119.572 119.950 0.054 0.000 2.662 57 F HA 0.689 5.214 4.527 -0.002 0.000 0.312 57 F C -1.190 174.644 175.800 0.057 0.000 1.113 57 F CA -1.192 56.843 58.000 0.058 0.000 0.951 57 F CB 1.281 40.321 39.000 0.066 0.000 1.344 57 F HN 0.145 nan 8.300 nan 0.000 0.462 58 D N 1.217 121.773 120.400 0.259 0.000 2.593 58 D HA 0.501 5.139 4.640 -0.002 0.000 0.251 58 D C -0.021 176.424 176.300 0.242 0.000 1.140 58 D CA 0.298 54.384 54.000 0.144 0.000 0.855 58 D CB 1.757 42.618 40.800 0.101 0.000 1.267 58 D HN 1.203 nan 8.370 nan 0.000 0.532 59 G N 1.516 110.438 108.800 0.204 0.000 2.785 59 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.685 59 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.685 59 G C -0.343 174.722 174.900 0.276 0.000 1.480 59 G CA -0.269 44.953 45.100 0.202 0.000 0.915 59 G HN 0.681 nan 8.290 nan 0.000 0.576 60 I N -1.859 118.833 120.570 0.204 0.000 2.934 60 I HA 0.895 5.064 4.170 -0.002 0.000 0.306 60 I C -0.191 176.010 176.117 0.140 0.000 1.110 60 I CA -1.712 59.692 61.300 0.174 0.000 1.019 60 I CB 2.353 40.446 38.000 0.156 0.000 1.227 60 I HN 0.556 nan 8.210 nan 0.000 0.434 61 I N 3.769 124.425 120.570 0.144 0.000 2.468 61 I HA 0.519 4.687 4.170 -0.002 0.000 0.285 61 I C -0.047 176.164 176.117 0.156 0.000 1.039 61 I CA -0.791 60.596 61.300 0.145 0.000 1.074 61 I CB 2.071 40.165 38.000 0.157 0.000 1.228 61 I HN 0.810 nan 8.210 nan 0.000 0.436 62 A N 7.019 129.910 122.820 0.118 0.000 2.415 62 A HA 0.517 4.835 4.320 -0.002 0.000 0.309 62 A C -0.222 177.438 177.584 0.126 0.000 1.356 62 A CA -0.275 51.828 52.037 0.109 0.000 0.998 62 A CB 0.054 19.097 19.000 0.072 0.000 1.145 62 A HN 0.646 nan 8.150 nan 0.000 0.545 63 M N 4.045 123.756 119.600 0.185 0.000 2.069 63 M HA 0.471 4.950 4.480 -0.002 0.000 0.349 63 M C 0.280 176.657 176.300 0.128 0.000 1.194 63 M CA -0.156 55.237 55.300 0.154 0.000 1.081 63 M CB 0.186 32.888 32.600 0.170 0.000 1.500 63 M HN 0.735 nan 8.290 nan 0.000 0.438 64 M N 0.711 120.362 119.600 0.085 0.000 2.557 64 M HA 0.200 4.678 4.480 -0.002 0.000 0.262 64 M C 0.185 176.520 176.300 0.058 0.000 1.168 64 M CA 0.484 55.825 55.300 0.069 0.000 1.194 64 M CB 0.390 33.023 32.600 0.055 0.000 1.311 64 M HN 0.574 nan 8.290 nan 0.000 0.489 65 S N 0.976 116.704 115.700 0.047 0.000 2.130 65 S HA 0.269 4.738 4.470 -0.002 0.000 0.165 65 S C -2.005 172.607 174.600 0.019 0.000 1.677 65 S CA -1.074 57.147 58.200 0.034 0.000 1.227 65 S CB 0.678 63.898 63.200 0.033 0.000 1.115 65 S HN 0.073 nan 8.310 nan 0.000 0.452 66 P HA -0.167 nan 4.420 nan 0.000 0.219 66 P C 1.394 178.668 177.300 -0.042 0.000 1.146 66 P CA 1.048 64.127 63.100 -0.034 0.000 0.808 66 P CB 0.184 31.856 31.700 -0.046 0.000 0.779 67 E N 0.036 120.225 120.200 -0.018 0.000 2.482 67 E HA -0.129 4.219 4.350 -0.002 0.000 0.196 67 E C 0.055 176.653 176.600 -0.003 0.000 1.047 67 E CA 0.869 57.258 56.400 -0.017 0.000 0.869 67 E CB -0.511 29.186 29.700 -0.005 0.000 0.836 67 E HN 0.118 nan 8.360 nan 0.000 0.520 68 D N 0.425 120.831 120.400 0.009 0.000 2.997 68 D HA 0.170 4.809 4.640 -0.002 0.000 0.362 68 D C -1.687 174.640 176.300 0.044 0.000 1.298 68 D CA -0.222 53.794 54.000 0.026 0.000 0.756 68 D CB 0.221 41.038 40.800 0.027 0.000 1.216 68 D HN 0.014 nan 8.370 nan 0.000 0.496 69 S N 0.016 115.742 115.700 0.042 0.000 2.548 69 S HA 0.314 4.783 4.470 -0.002 0.000 0.276 69 S C 0.058 174.712 174.600 0.091 0.000 1.129 69 S CA -0.772 57.470 58.200 0.070 0.000 0.931 69 S CB 0.639 63.854 63.200 0.026 0.000 1.068 69 S HN 0.283 nan 8.310 nan 0.000 0.480 70 W N 5.111 126.421 121.300 0.015 0.000 2.409 70 W HA 0.028 4.687 4.660 -0.002 0.000 0.299 70 W C 1.487 178.044 176.519 0.063 0.000 1.203 70 W CA 1.484 58.848 57.345 0.032 0.000 1.298 70 W CB -0.566 28.902 29.460 0.013 0.000 1.127 70 W HN 0.534 nan 8.180 nan 0.000 0.528 71 V N 1.613 121.476 119.914 -0.086 0.000 2.324 71 V HA -0.387 3.731 4.120 -0.002 0.000 0.250 71 V C 2.667 178.589 176.094 -0.287 0.000 1.060 71 V CA 2.660 64.793 62.300 -0.278 0.000 1.042 71 V CB -1.559 30.273 31.823 0.016 0.000 0.650 71 V HN 0.442 nan 8.190 nan 0.000 0.450 72 S N -0.332 115.253 115.700 -0.192 0.000 2.402 72 S HA -0.212 4.257 4.470 -0.002 0.000 0.229 72 S C 1.906 176.353 174.600 -0.256 0.000 1.021 72 S CA 1.354 59.429 58.200 -0.208 0.000 0.974 72 S CB -0.365 62.733 63.200 -0.170 0.000 0.800 72 S HN 0.641 nan 8.310 nan 0.000 0.484 73 K N 0.291 120.527 120.400 -0.274 0.000 2.025 73 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 73 K C 2.003 178.428 176.600 -0.293 0.000 1.049 73 K CA 1.263 57.394 56.287 -0.260 0.000 0.933 73 K CB -0.367 32.015 32.500 -0.196 0.000 0.714 73 K HN 0.547 nan 8.250 nan 0.000 0.438 74 W N 2.079 122.988 121.300 -0.651 0.000 2.342 74 W HA -0.210 4.450 4.660 -0.000 0.000 0.297 74 W C 1.203 177.520 176.519 -0.335 0.000 1.213 74 W CA 1.412 58.426 57.345 -0.551 0.000 1.251 74 W CB 0.157 29.077 29.460 -0.900 0.000 1.136 74 W HN 0.155 nan 8.180 nan 0.000 0.526 75 Q N 0.161 119.834 119.800 -0.213 0.000 2.403 75 Q HA -0.000 4.338 4.340 -0.002 0.000 0.203 75 Q C 0.426 176.297 176.000 -0.215 0.000 0.932 75 Q CA 0.531 56.230 55.803 -0.173 0.000 0.945 75 Q CB -0.173 28.512 28.738 -0.088 0.000 1.045 75 Q HN 0.356 nan 8.270 nan 0.000 0.511 76 R N -0.241 120.095 120.500 -0.275 0.000 3.422 76 R HA -0.131 4.208 4.340 -0.002 0.000 0.267 76 R C 0.503 176.582 176.300 -0.368 0.000 1.074 76 R CA 0.673 56.599 56.100 -0.291 0.000 0.718 76 R CB -2.531 27.626 30.300 -0.238 0.000 1.157 76 R HN 0.187 nan 8.270 nan 0.000 0.440 77 V N -3.460 116.206 119.914 -0.414 0.000 3.253 77 V HA 0.129 4.248 4.120 -0.002 0.000 0.320 77 V C 1.606 177.360 176.094 -0.567 0.000 1.442 77 V CA 0.541 62.496 62.300 -0.575 0.000 1.097 77 V CB 1.217 32.751 31.823 -0.481 0.000 1.008 77 V HN 0.328 nan 8.190 nan 0.000 0.463 78 S N 0.574 116.002 115.700 -0.453 0.000 2.474 78 S HA -0.087 4.381 4.470 -0.002 0.000 0.235 78 S C 1.239 175.676 174.600 -0.271 0.000 0.997 78 S CA 1.684 59.707 58.200 -0.294 0.000 0.949 78 S CB -0.936 62.133 63.200 -0.217 0.000 0.766 78 S HN 0.739 nan 8.310 nan 0.000 0.517 79 N N -0.021 118.421 118.700 -0.430 0.000 2.270 79 N HA 0.314 5.053 4.740 -0.002 0.000 0.198 79 N C -0.759 174.703 175.510 -0.079 0.000 1.117 79 N CA -0.176 52.713 53.050 -0.268 0.000 0.845 79 N CB 0.189 38.514 38.487 -0.270 0.000 0.980 79 N HN 0.251 nan 8.380 nan 0.000 0.486 80 F N 1.259 121.185 119.950 -0.040 0.000 2.461 80 F HA 0.428 4.954 4.527 -0.003 0.000 0.337 80 F C 0.988 176.826 175.800 0.064 0.000 1.079 80 F CA -1.461 56.554 58.000 0.025 0.000 1.032 80 F CB 0.406 39.425 39.000 0.031 0.000 1.327 80 F HN -0.326 nan 8.300 nan 0.000 0.491 81 K N 0.926 121.542 120.400 0.360 0.000 2.202 81 K HA 0.298 4.617 4.320 -0.002 0.000 0.264 81 K C -2.482 174.282 176.600 0.273 0.000 1.010 81 K CA -1.427 55.000 56.287 0.233 0.000 0.940 81 K CB 0.011 32.606 32.500 0.159 0.000 0.983 81 K HN 0.174 nan 8.250 nan 0.000 0.475 82 P HA 0.059 nan 4.420 nan 0.000 0.265 82 P C -0.410 176.994 177.300 0.172 0.000 1.193 82 P CA 0.160 63.366 63.100 0.177 0.000 0.765 82 P CB 0.797 32.557 31.700 0.100 0.000 0.823 83 G N 0.444 109.368 108.800 0.207 0.000 2.313 83 G HA2 0.308 4.266 3.960 -0.002 0.000 0.296 83 G HA3 0.308 4.266 3.960 -0.002 0.000 0.296 83 G C -1.748 173.160 174.900 0.013 0.000 1.356 83 G CA -0.631 44.484 45.100 0.025 0.000 0.833 83 G HN 0.331 nan 8.290 nan 0.000 0.552 84 V N 0.630 120.431 119.914 -0.188 0.000 2.465 84 V HA 0.626 4.744 4.120 -0.002 0.000 0.279 84 V C -0.761 175.116 176.094 -0.362 0.000 1.045 84 V CA -0.213 62.012 62.300 -0.125 0.000 0.938 84 V CB 0.602 32.366 31.823 -0.099 0.000 0.986 84 V HN 0.580 nan 8.190 nan 0.000 0.467 85 Y N 1.835 122.125 120.300 -0.016 0.000 2.536 85 Y HA 0.716 5.265 4.550 -0.002 0.000 0.347 85 Y C 0.452 176.331 175.900 -0.036 0.000 1.000 85 Y CA -0.773 57.314 58.100 -0.023 0.000 1.051 85 Y CB 1.868 40.350 38.460 0.037 0.000 1.259 85 Y HN 0.701 nan 8.280 nan 0.000 0.468 86 A N 1.299 124.156 122.820 0.061 0.000 2.340 86 A HA 0.432 4.751 4.320 -0.002 0.000 0.268 86 A C 0.722 178.405 177.584 0.166 0.000 1.100 86 A CA -0.427 51.651 52.037 0.069 0.000 0.803 86 A CB 0.341 19.324 19.000 -0.028 0.000 1.043 86 A HN 0.753 nan 8.150 nan 0.000 0.488 87 V N 1.371 121.400 119.914 0.192 0.000 2.358 87 V HA -0.016 4.102 4.120 -0.002 0.000 0.246 87 V C 1.309 177.495 176.094 0.153 0.000 1.047 87 V CA 2.260 64.660 62.300 0.167 0.000 1.035 87 V CB -0.359 31.562 31.823 0.162 0.000 0.658 87 V HN 0.833 nan 8.190 nan 0.000 0.452 88 S N -1.248 114.556 115.700 0.173 0.000 2.541 88 S HA 0.650 5.118 4.470 -0.002 0.000 0.280 88 S C -1.200 173.512 174.600 0.187 0.000 1.112 88 S CA -0.527 57.761 58.200 0.147 0.000 0.925 88 S CB 2.000 65.274 63.200 0.123 0.000 1.067 88 S HN -0.012 nan 8.310 nan 0.000 0.479 89 V N 3.545 123.551 119.914 0.153 0.000 2.540 89 V HA 0.502 4.620 4.120 -0.002 0.000 0.302 89 V C 0.032 176.206 176.094 0.133 0.000 1.035 89 V CA -0.691 61.714 62.300 0.175 0.000 0.873 89 V CB 1.795 33.700 31.823 0.136 0.000 0.992 89 V HN 0.927 nan 8.190 nan 0.000 0.428 90 T N 3.827 118.462 114.554 0.136 0.000 2.817 90 T HA 0.719 5.068 4.350 -0.002 0.000 0.293 90 T C 0.425 175.182 174.700 0.094 0.000 0.964 90 T CA 0.573 62.731 62.100 0.098 0.000 1.085 90 T CB 1.083 69.999 68.868 0.080 0.000 0.921 90 T HN 1.452 nan 8.240 nan 0.000 0.502 91 G N 2.032 110.882 108.800 0.084 0.000 2.353 91 G HA2 0.282 4.240 3.960 -0.002 0.000 0.424 91 G HA3 0.282 4.240 3.960 -0.002 0.000 0.424 91 G C -1.632 173.331 174.900 0.106 0.000 1.320 91 G CA -1.132 44.017 45.100 0.080 0.000 0.995 91 G HN 0.753 nan 8.290 nan 0.000 0.580 92 R N -0.463 120.096 120.500 0.097 0.000 2.604 92 R HA 0.591 4.930 4.340 -0.002 0.000 0.281 92 R C -0.170 176.150 176.300 0.034 0.000 1.020 92 R CA -0.950 55.237 56.100 0.145 0.000 0.899 92 R CB 1.277 31.661 30.300 0.139 0.000 1.205 92 R HN 0.603 nan 8.270 nan 0.000 0.450 93 L N 4.928 126.091 121.223 -0.099 0.000 2.514 93 L HA 0.170 4.509 4.340 -0.002 0.000 0.280 93 L C -1.799 174.983 176.870 -0.146 0.000 1.223 93 L CA -1.436 53.247 54.840 -0.262 0.000 0.864 93 L CB 0.309 41.982 42.059 -0.643 0.000 1.118 93 L HN 0.475 nan 8.230 nan 0.000 0.494 94 P HA -0.059 nan 4.420 nan 0.000 0.266 94 P C 0.139 177.402 177.300 -0.061 0.000 1.195 94 P CA -0.017 63.047 63.100 -0.060 0.000 0.768 94 P CB 0.513 32.182 31.700 -0.051 0.000 0.838 95 Q N 2.332 122.116 119.800 -0.025 0.000 2.112 95 Q HA -0.198 4.141 4.340 -0.002 0.000 0.206 95 Q C 2.076 178.063 176.000 -0.020 0.000 0.987 95 Q CA 2.314 58.110 55.803 -0.011 0.000 0.858 95 Q CB -0.826 27.914 28.738 0.003 0.000 0.905 95 Q HN 0.720 nan 8.270 nan 0.000 0.420 96 G N 0.739 109.525 108.800 -0.023 0.000 2.442 96 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 96 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 96 G C 1.360 176.241 174.900 -0.032 0.000 1.141 96 G CA 0.929 46.016 45.100 -0.022 0.000 0.763 96 G HN 0.387 nan 8.290 nan 0.000 0.554 97 I N 0.295 120.832 120.570 -0.055 0.000 2.353 97 I HA -0.103 4.066 4.170 -0.002 0.000 0.248 97 I C 2.710 178.775 176.117 -0.087 0.000 1.119 97 I CA 0.264 61.520 61.300 -0.073 0.000 1.417 97 I CB -0.149 37.787 38.000 -0.108 0.000 1.078 97 I HN 0.018 nan 8.210 nan 0.000 0.421 98 V N 1.012 120.864 119.914 -0.102 0.000 2.295 98 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 98 V C 2.641 178.728 176.094 -0.012 0.000 1.049 98 V CA 2.016 64.273 62.300 -0.071 0.000 1.024 98 V CB -0.806 31.009 31.823 -0.014 0.000 0.648 98 V HN 0.425 nan 8.190 nan 0.000 0.447 99 R N 0.095 120.592 120.500 -0.006 0.000 2.091 99 R HA -0.242 4.097 4.340 -0.002 0.000 0.238 99 R C 2.387 178.691 176.300 0.005 0.000 1.136 99 R CA 2.190 58.292 56.100 0.005 0.000 0.959 99 R CB -0.276 30.026 30.300 0.003 0.000 0.856 99 R HN 0.695 nan 8.270 nan 0.000 0.437 100 E N 0.352 120.552 120.200 -0.000 0.000 2.072 100 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 100 E C 2.095 178.711 176.600 0.026 0.000 0.985 100 E CA 1.138 57.546 56.400 0.013 0.000 0.801 100 E CB -0.075 29.631 29.700 0.010 0.000 0.750 100 E HN 0.391 nan 8.360 nan 0.000 0.452 101 L N 0.870 122.098 121.223 0.008 0.000 2.013 101 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 101 L C 2.847 179.717 176.870 -0.001 0.000 1.073 101 L CA 1.774 56.613 54.840 -0.002 0.000 0.753 101 L CB -0.471 41.562 42.059 -0.042 0.000 0.890 101 L HN 0.155 nan 8.230 nan 0.000 0.432 102 K N 0.053 120.458 120.400 0.008 0.000 2.097 102 K HA -0.198 4.120 4.320 -0.002 0.000 0.206 102 K C 2.293 178.902 176.600 0.015 0.000 1.049 102 K CA 1.703 57.996 56.287 0.011 0.000 0.933 102 K CB -0.039 32.472 32.500 0.018 0.000 0.717 102 K HN 0.381 nan 8.250 nan 0.000 0.442 103 S N 0.141 115.853 115.700 0.021 0.000 2.423 103 S HA -0.063 4.405 4.470 -0.002 0.000 0.231 103 S C 0.917 175.541 174.600 0.039 0.000 1.014 103 S CA 0.115 58.330 58.200 0.026 0.000 0.965 103 S CB -0.184 63.031 63.200 0.024 0.000 0.785 103 S HN 0.218 nan 8.310 nan 0.000 0.495 104 R N 0.081 120.614 120.500 0.056 0.000 2.541 104 R HA 0.537 4.876 4.340 -0.002 0.000 0.254 104 R C 0.818 177.147 176.300 0.048 0.000 1.130 104 R CA -0.049 56.107 56.100 0.093 0.000 1.152 104 R CB 0.142 30.562 30.300 0.201 0.000 1.222 104 R HN 0.271 nan 8.270 nan 0.000 0.579 105 G N 0.325 109.150 108.800 0.042 0.000 3.882 105 G HA2 0.291 4.250 3.960 -0.002 0.000 0.283 105 G HA3 0.291 4.250 3.960 -0.002 0.000 0.283 105 G C -0.532 174.331 174.900 -0.061 0.000 1.283 105 G CA -0.212 44.886 45.100 -0.003 0.000 1.402 105 G HN 0.142 nan 8.290 nan 0.000 0.618 106 V N 1.256 121.105 119.914 -0.108 0.000 2.347 106 V HA 0.636 4.755 4.120 -0.002 0.000 0.280 106 V C 0.661 176.719 176.094 -0.060 0.000 1.021 106 V CA -1.038 61.167 62.300 -0.159 0.000 0.847 106 V CB 0.889 32.495 31.823 -0.361 0.000 0.990 106 V HN 0.514 nan 8.190 nan 0.000 0.444 107 A N 4.607 127.410 122.820 -0.028 0.000 2.322 107 A HA 0.630 4.948 4.320 -0.002 0.000 0.269 107 A C -0.934 176.702 177.584 0.087 0.000 1.094 107 A CA -0.209 51.838 52.037 0.018 0.000 0.807 107 A CB 0.377 19.373 19.000 -0.007 0.000 1.047 107 A HN 0.886 nan 8.150 nan 0.000 0.487 108 Y N 1.174 121.450 120.300 -0.040 0.000 2.345 108 Y HA 0.535 5.083 4.550 -0.003 0.000 0.331 108 Y C -0.525 175.360 175.900 -0.026 0.000 0.959 108 Y CA -0.876 57.205 58.100 -0.032 0.000 1.204 108 Y CB 1.063 39.506 38.460 -0.029 0.000 1.135 108 Y HN 0.602 nan 8.280 nan 0.000 0.477 109 K N 4.031 124.199 120.400 -0.386 0.000 2.274 109 K HA 0.368 4.686 4.320 -0.002 0.000 0.262 109 K C -0.281 175.967 176.600 -0.586 0.000 0.961 109 K CA -0.952 55.070 56.287 -0.442 0.000 0.833 109 K CB 1.828 34.202 32.500 -0.210 0.000 1.102 109 K HN 0.638 nan 8.250 nan 0.000 0.436 110 S N 1.866 117.209 115.700 -0.595 0.000 2.558 110 S HA -0.013 4.455 4.470 -0.002 0.000 0.293 110 S C 0.893 175.401 174.600 -0.152 0.000 1.292 110 S CA -0.176 57.795 58.200 -0.383 0.000 1.063 110 S CB 0.369 63.438 63.200 -0.219 0.000 0.831 110 S HN 0.475 nan 8.310 nan 0.000 0.499 111 R N 2.297 122.782 120.500 -0.026 0.000 2.310 111 R HA 0.112 4.450 4.340 -0.002 0.000 0.202 111 R C -0.173 176.149 176.300 0.037 0.000 0.933 111 R CA -0.013 56.104 56.100 0.028 0.000 1.054 111 R CB -0.589 29.766 30.300 0.092 0.000 0.985 111 R HN 0.608 nan 8.270 nan 0.000 0.489 112 D N 1.590 122.004 120.400 0.022 0.000 2.359 112 D HA -0.016 4.622 4.640 -0.002 0.000 0.250 112 D C 0.776 177.084 176.300 0.013 0.000 1.264 112 D CA 0.242 54.262 54.000 0.034 0.000 0.911 112 D CB 0.970 41.790 40.800 0.034 0.000 1.056 112 D HN 0.139 nan 8.370 nan 0.000 0.499 113 T N 0.518 115.091 114.554 0.032 0.000 3.086 113 T HA 0.372 4.720 4.350 -0.002 0.000 0.250 113 T C 0.892 175.623 174.700 0.051 0.000 1.074 113 T CA -0.301 61.813 62.100 0.024 0.000 0.988 113 T CB 0.218 69.109 68.868 0.038 0.000 0.988 113 T HN 0.336 nan 8.240 nan 0.000 0.530 114 A N 1.655 124.508 122.820 0.055 0.000 2.498 114 A HA 0.531 4.850 4.320 -0.002 0.000 0.239 114 A C 0.292 177.906 177.584 0.050 0.000 1.068 114 A CA -0.451 51.622 52.037 0.060 0.000 0.766 114 A CB -0.356 18.677 19.000 0.055 0.000 1.003 114 A HN 0.625 nan 8.150 nan 0.000 0.497 115 I N 2.285 122.889 120.570 0.057 0.000 2.379 115 I HA 0.082 4.251 4.170 -0.002 0.000 0.290 115 I C 0.285 176.424 176.117 0.038 0.000 1.063 115 I CA 0.336 61.665 61.300 0.048 0.000 1.351 115 I CB 0.716 38.751 38.000 0.057 0.000 1.410 115 I HN 0.564 nan 8.210 nan 0.000 0.505 116 K N 6.242 126.660 120.400 0.030 0.000 2.300 116 K HA 0.461 4.780 4.320 -0.002 0.000 0.264 116 K C -0.412 176.201 176.600 0.022 0.000 1.083 116 K CA -0.237 56.065 56.287 0.025 0.000 0.958 116 K CB 0.845 33.358 32.500 0.021 0.000 1.318 116 K HN 0.743 nan 8.250 nan 0.000 0.448 117 T N 0.000 114.567 114.554 0.022 0.000 3.816 117 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 117 T CA 0.000 62.111 62.100 0.019 0.000 1.349 117 T CB 0.000 68.877 68.868 0.016 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658