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 3fsd_1_A DATA FIRST_RESID 13 DATA SEQUENCE DDIAFYEERL RAAXLTGDLK GLETLLADDL AFVDHTGCVK TKQTHLEPYR DATA SEQUENCE AGLLKLSRLD LSDAVVRAAG EDGRVVVVRA VTAGVYDGEA FTETLRFTRI DATA SEQUENCE WRRTQGPAGW KLVAGHCSVI L 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.361 176.300 0.102 0.000 2.045 13 D CA 0.000 54.160 54.000 0.266 0.000 0.868 13 D CB 0.000 40.877 40.800 0.129 0.000 0.688 14 D N 0.413 120.851 120.400 0.064 0.000 2.373 14 D HA 0.406 5.017 4.640 -0.049 0.000 0.227 14 D C 0.600 176.852 176.300 -0.079 0.000 1.091 14 D CA -0.504 53.472 54.000 -0.040 0.000 0.840 14 D CB 1.479 42.264 40.800 -0.026 0.000 1.060 14 D HN 0.300 nan 8.370 nan 0.000 0.502 15 I N 4.105 124.481 120.570 -0.324 0.000 2.756 15 I HA -0.130 4.011 4.170 -0.049 0.000 0.262 15 I C 2.013 177.952 176.117 -0.297 0.000 1.225 15 I CA 0.959 61.949 61.300 -0.516 0.000 1.472 15 I CB -0.047 37.493 38.000 -0.766 0.000 1.094 15 I HN 0.510 nan 8.210 nan 0.000 0.454 16 A N 0.138 122.861 122.820 -0.162 0.000 1.948 16 A HA -0.297 3.993 4.320 -0.049 0.000 0.220 16 A C 2.261 179.797 177.584 -0.080 0.000 1.177 16 A CA 1.927 53.902 52.037 -0.103 0.000 0.636 16 A CB -1.281 17.686 19.000 -0.056 0.000 0.815 16 A HN 0.518 nan 8.150 nan 0.000 0.449 17 F N -0.469 119.343 119.950 -0.230 0.000 2.126 17 F HA -0.223 4.275 4.527 -0.048 0.000 0.299 17 F C 2.020 177.536 175.800 -0.474 0.000 1.096 17 F CA 1.802 59.591 58.000 -0.352 0.000 1.255 17 F CB -0.492 38.238 39.000 -0.450 0.000 0.997 17 F HN 0.340 nan 8.300 nan 0.000 0.479 18 Y N 0.088 120.173 120.300 -0.359 0.000 2.269 18 Y HA -0.073 4.447 4.550 -0.050 0.000 0.294 18 Y C 2.500 178.140 175.900 -0.434 0.000 1.120 18 Y CA 1.122 58.895 58.100 -0.546 0.000 1.159 18 Y CB -0.682 37.267 38.460 -0.853 0.000 1.024 18 Y HN -0.031 nan 8.280 nan 0.000 0.532 19 E N 0.476 120.504 120.200 -0.287 0.000 2.070 19 E HA -0.258 4.062 4.350 -0.049 0.000 0.197 19 E C 2.026 178.590 176.600 -0.060 0.000 1.004 19 E CA 1.602 57.973 56.400 -0.048 0.000 0.805 19 E CB -0.128 29.537 29.700 -0.058 0.000 0.744 19 E HN 0.415 nan 8.360 nan 0.000 0.451 20 E N 1.065 121.182 120.200 -0.139 0.000 2.072 20 E HA -0.122 4.199 4.350 -0.049 0.000 0.191 20 E C 2.059 178.557 176.600 -0.170 0.000 0.985 20 E CA 1.107 57.426 56.400 -0.135 0.000 0.801 20 E CB -0.090 29.535 29.700 -0.124 0.000 0.750 20 E HN 0.099 nan 8.360 nan 0.000 0.452 21 R N -0.381 119.944 120.500 -0.292 0.000 2.103 21 R HA -0.173 4.138 4.340 -0.049 0.000 0.242 21 R C 2.349 178.583 176.300 -0.110 0.000 1.142 21 R CA 1.493 57.431 56.100 -0.269 0.000 0.960 21 R CB -0.563 29.482 30.300 -0.425 0.000 0.858 21 R HN 0.222 nan 8.270 nan 0.000 0.439 22 L N 1.106 122.320 121.223 -0.015 0.000 2.027 22 L HA -0.148 4.162 4.340 -0.049 0.000 0.206 22 L C 2.426 179.280 176.870 -0.027 0.000 1.074 22 L CA 1.702 56.570 54.840 0.046 0.000 0.745 22 L CB -0.546 41.638 42.059 0.207 0.000 0.898 22 L HN 0.039 nan 8.230 nan 0.000 0.433 23 R N -0.531 119.947 120.500 -0.036 0.000 2.096 23 R HA -0.223 4.088 4.340 -0.049 0.000 0.240 23 R C 2.103 178.374 176.300 -0.049 0.000 1.139 23 R CA 1.767 57.836 56.100 -0.052 0.000 0.952 23 R CB -0.473 29.796 30.300 -0.052 0.000 0.854 23 R HN 0.504 nan 8.270 nan 0.000 0.436 24 A N 0.943 123.727 122.820 -0.061 0.000 1.902 24 A HA 0.054 4.344 4.320 -0.049 0.000 0.217 24 A C 1.381 178.931 177.584 -0.056 0.000 1.181 24 A CA 1.255 53.258 52.037 -0.056 0.000 0.623 24 A CB -0.650 18.307 19.000 -0.071 0.000 0.818 24 A HN 0.577 nan 8.150 nan 0.000 0.443 28 T N -2.402 112.165 114.554 0.022 0.000 3.081 28 T HA 0.416 4.737 4.350 -0.049 0.000 0.250 28 T C 1.336 176.058 174.700 0.035 0.000 1.100 28 T CA 0.674 62.785 62.100 0.019 0.000 1.038 28 T CB 0.031 68.896 68.868 -0.004 0.000 0.962 28 T HN 1.189 nan 8.240 nan 0.000 0.516 29 G N 1.967 110.800 108.800 0.055 0.000 2.198 29 G HA2 -0.226 3.705 3.960 -0.049 0.000 0.257 29 G HA3 -0.226 3.705 3.960 -0.049 0.000 0.257 29 G C -0.242 174.663 174.900 0.008 0.000 1.042 29 G CA 0.042 45.199 45.100 0.094 0.000 0.791 29 G HN 0.696 nan 8.290 nan 0.000 0.502 30 D N 0.159 120.526 120.400 -0.054 0.000 2.455 30 D HA 0.309 4.919 4.640 -0.049 0.000 0.234 30 D C 1.615 177.859 176.300 -0.093 0.000 1.224 30 D CA -0.580 53.386 54.000 -0.057 0.000 0.999 30 D CB 0.313 41.079 40.800 -0.057 0.000 1.072 30 D HN 0.133 nan 8.370 nan 0.000 0.514 31 L N 4.535 125.721 121.223 -0.062 0.000 2.083 31 L HA -0.118 4.193 4.340 -0.049 0.000 0.209 31 L C 2.384 179.221 176.870 -0.055 0.000 1.083 31 L CA 2.417 57.215 54.840 -0.070 0.000 0.752 31 L CB -0.617 41.436 42.059 -0.010 0.000 0.899 31 L HN 0.387 nan 8.230 nan 0.000 0.433 32 K N -0.418 119.964 120.400 -0.031 0.000 2.097 32 K HA 0.032 4.323 4.320 -0.049 0.000 0.205 32 K C 2.111 178.699 176.600 -0.021 0.000 1.050 32 K CA 1.271 57.547 56.287 -0.018 0.000 0.938 32 K CB -1.999 30.497 32.500 -0.006 0.000 0.718 32 K HN 0.588 nan 8.250 nan 0.000 0.442 33 G N 0.955 109.734 108.800 -0.035 0.000 2.440 33 G HA2 -0.168 3.763 3.960 -0.049 0.000 0.218 33 G HA3 -0.168 3.763 3.960 -0.049 0.000 0.218 33 G C 1.806 176.683 174.900 -0.039 0.000 1.154 33 G CA 1.054 46.133 45.100 -0.035 0.000 0.767 33 G HN 0.419 nan 8.290 nan 0.000 0.552 34 L N 0.004 121.174 121.223 -0.089 0.000 2.056 34 L HA -0.035 4.276 4.340 -0.049 0.000 0.207 34 L C 2.875 179.717 176.870 -0.048 0.000 1.078 34 L CA 1.240 56.015 54.840 -0.109 0.000 0.749 34 L CB -0.431 41.480 42.059 -0.247 0.000 0.901 34 L HN 0.267 nan 8.230 nan 0.000 0.433 35 E N -0.505 119.674 120.200 -0.035 0.000 2.110 35 E HA -0.185 4.135 4.350 -0.049 0.000 0.193 35 E C 2.085 178.696 176.600 0.018 0.000 0.988 35 E CA 1.719 58.117 56.400 -0.005 0.000 0.804 35 E CB -0.095 29.605 29.700 -0.000 0.000 0.745 35 E HN 0.445 nan 8.360 nan 0.000 0.458 36 T N 1.087 115.658 114.554 0.027 0.000 2.821 36 T HA -0.062 4.259 4.350 -0.049 0.000 0.267 36 T C 1.844 176.604 174.700 0.100 0.000 1.046 36 T CA 0.711 62.846 62.100 0.059 0.000 1.139 36 T CB -0.035 68.870 68.868 0.060 0.000 0.871 36 T HN 0.081 nan 8.240 nan 0.000 0.454 37 L N -0.049 121.238 121.223 0.108 0.000 2.313 37 L HA 0.136 4.447 4.340 -0.049 0.000 0.214 37 L C -0.096 176.847 176.870 0.122 0.000 1.119 37 L CA 0.185 55.142 54.840 0.196 0.000 0.809 37 L CB -0.061 42.136 42.059 0.230 0.000 0.933 37 L HN 0.164 nan 8.230 nan 0.000 0.449 38 L N 0.317 121.561 121.223 0.035 0.000 2.275 38 L HA 0.422 4.733 4.340 -0.049 0.000 0.288 38 L C 0.509 177.377 176.870 -0.003 0.000 1.046 38 L CA -0.381 54.443 54.840 -0.028 0.000 0.805 38 L CB 0.939 42.976 42.059 -0.037 0.000 1.193 38 L HN -0.102 nan 8.230 nan 0.000 0.426 39 A N 2.230 125.040 122.820 -0.017 0.000 2.425 39 A HA 0.182 4.473 4.320 -0.049 0.000 0.242 39 A C 0.880 178.461 177.584 -0.005 0.000 1.077 39 A CA -0.276 51.761 52.037 -0.001 0.000 0.781 39 A CB 0.072 19.071 19.000 -0.002 0.000 1.020 39 A HN 0.799 nan 8.150 nan 0.000 0.494 40 D N 0.362 120.764 120.400 0.003 0.000 2.310 40 D HA -0.099 4.511 4.640 -0.049 0.000 0.212 40 D C 0.617 176.918 176.300 0.002 0.000 0.965 40 D CA 1.470 55.473 54.000 0.005 0.000 0.879 40 D CB 0.038 40.843 40.800 0.008 0.000 0.921 40 D HN 0.733 nan 8.370 nan 0.000 0.510 41 D N 0.283 120.681 120.400 -0.003 0.000 2.358 41 D HA -0.030 4.580 4.640 -0.049 0.000 0.224 41 D C 0.846 177.139 176.300 -0.012 0.000 1.123 41 D CA -0.532 53.465 54.000 -0.005 0.000 0.833 41 D CB -0.545 40.252 40.800 -0.004 0.000 0.946 41 D HN 0.042 nan 8.370 nan 0.000 0.505 42 L N 1.483 122.695 121.223 -0.018 0.000 2.615 42 L HA 0.205 4.515 4.340 -0.049 0.000 0.284 42 L C -0.182 176.679 176.870 -0.016 0.000 1.237 42 L CA 0.137 54.960 54.840 -0.029 0.000 0.905 42 L CB 0.222 42.254 42.059 -0.045 0.000 1.149 42 L HN 0.198 nan 8.230 nan 0.000 0.499 43 A N 6.187 128.993 122.820 -0.024 0.000 2.285 43 A HA 0.561 4.852 4.320 -0.049 0.000 0.310 43 A C -1.149 176.411 177.584 -0.040 0.000 1.266 43 A CA -0.399 51.622 52.037 -0.026 0.000 0.832 43 A CB 0.181 19.155 19.000 -0.044 0.000 1.163 43 A HN 0.607 nan 8.150 nan 0.000 0.499 44 F N 3.377 123.231 119.950 -0.160 0.000 2.477 44 F HA 0.517 5.012 4.527 -0.054 0.000 0.335 44 F C -0.405 175.300 175.800 -0.157 0.000 1.130 44 F CA -0.577 57.301 58.000 -0.203 0.000 0.948 44 F CB 1.888 40.641 39.000 -0.412 0.000 1.154 44 F HN 0.316 nan 8.300 nan 0.000 0.439 45 V N 6.124 125.745 119.914 -0.487 0.000 2.432 45 V HA 0.174 4.265 4.120 -0.049 0.000 0.271 45 V C -0.064 175.891 176.094 -0.232 0.000 1.046 45 V CA -0.572 61.471 62.300 -0.429 0.000 0.945 45 V CB 0.745 32.011 31.823 -0.928 0.000 0.992 45 V HN 0.753 nan 8.190 nan 0.000 0.471 46 D N 3.156 123.557 120.400 0.001 0.000 2.478 46 D HA 0.087 4.698 4.640 -0.049 0.000 0.269 46 D C 1.186 177.533 176.300 0.079 0.000 1.232 46 D CA -0.177 53.885 54.000 0.103 0.000 1.059 46 D CB 0.294 41.147 40.800 0.089 0.000 1.104 46 D HN 0.754 nan 8.370 nan 0.000 0.566 47 H N -3.571 115.480 119.070 -0.032 0.000 2.559 47 H HA 0.050 4.603 4.556 -0.005 0.000 0.273 47 H C 0.743 176.047 175.328 -0.039 0.000 1.000 47 H CA 0.849 56.866 56.048 -0.051 0.000 1.195 47 H CB -0.228 29.484 29.762 -0.083 0.000 1.368 47 H HN 0.412 nan 8.280 nan 0.000 0.592 48 T N -3.523 111.147 114.554 0.193 0.000 3.105 48 T HA 0.333 4.654 4.350 -0.049 0.000 0.253 48 T C 1.615 176.326 174.700 0.018 0.000 1.047 48 T CA 0.127 62.252 62.100 0.041 0.000 0.944 48 T CB 0.270 69.167 68.868 0.048 0.000 1.016 48 T HN 0.616 nan 8.240 nan 0.000 0.544 49 G N 0.614 109.415 108.800 0.002 0.000 2.143 49 G HA2 -0.258 3.673 3.960 -0.049 0.000 0.249 49 G HA3 -0.258 3.673 3.960 -0.049 0.000 0.249 49 G C 0.213 175.076 174.900 -0.062 0.000 0.981 49 G CA -0.208 44.860 45.100 -0.054 0.000 0.665 49 G HN 0.722 nan 8.290 nan 0.000 0.528 50 C N 0.672 119.957 119.300 -0.025 0.000 2.527 50 C HA 0.553 4.984 4.460 -0.049 0.000 0.396 50 C C 1.143 176.119 174.990 -0.025 0.000 1.289 50 C CA -0.678 58.334 59.018 -0.011 0.000 2.047 50 C CB 0.838 28.593 27.740 0.024 0.000 2.568 50 C HN 0.410 nan 8.230 nan 0.000 0.573 51 V N 5.808 125.706 119.914 -0.027 0.000 2.406 51 V HA 0.311 4.402 4.120 -0.049 0.000 0.272 51 V C 0.183 176.289 176.094 0.020 0.000 1.043 51 V CA -0.153 62.130 62.300 -0.028 0.000 0.915 51 V CB 0.525 32.322 31.823 -0.043 0.000 0.988 51 V HN 0.723 nan 8.190 nan 0.000 0.466 52 K N 2.711 123.148 120.400 0.062 0.000 2.208 52 K HA 0.575 4.866 4.320 -0.049 0.000 0.247 52 K C 0.273 176.918 176.600 0.075 0.000 0.953 52 K CA -0.483 55.860 56.287 0.093 0.000 0.837 52 K CB 2.255 34.859 32.500 0.173 0.000 1.131 52 K HN 0.818 nan 8.250 nan 0.000 0.431 53 T N -2.385 112.209 114.554 0.066 0.000 2.824 53 T HA 0.182 4.502 4.350 -0.049 0.000 0.277 53 T C 1.345 176.086 174.700 0.069 0.000 0.975 53 T CA -0.552 61.578 62.100 0.049 0.000 0.966 53 T CB 1.267 70.158 68.868 0.038 0.000 1.054 53 T HN 0.593 nan 8.240 nan 0.000 0.533 54 K N -0.177 120.250 120.400 0.044 0.000 2.044 54 K HA -0.203 4.088 4.320 -0.049 0.000 0.210 54 K C 2.272 178.924 176.600 0.088 0.000 1.049 54 K CA 1.477 57.798 56.287 0.057 0.000 0.927 54 K CB -0.127 32.389 32.500 0.027 0.000 0.713 54 K HN 0.488 nan 8.250 nan 0.000 0.443 55 Q N -0.226 119.613 119.800 0.064 0.000 2.123 55 Q HA -0.097 4.214 4.340 -0.049 0.000 0.199 55 Q C 2.236 178.277 176.000 0.069 0.000 0.966 55 Q CA 1.998 57.836 55.803 0.058 0.000 0.845 55 Q CB -0.427 28.335 28.738 0.039 0.000 0.907 55 Q HN 0.625 nan 8.270 nan 0.000 0.439 56 T N -2.556 112.044 114.554 0.077 0.000 2.857 56 T HA -0.149 4.172 4.350 -0.049 0.000 0.266 56 T C 1.785 176.544 174.700 0.097 0.000 1.048 56 T CA 1.419 63.563 62.100 0.075 0.000 1.139 56 T CB -0.409 68.498 68.868 0.065 0.000 0.874 56 T HN 0.274 nan 8.240 nan 0.000 0.455 57 H N 1.335 120.413 119.070 0.014 0.000 2.352 57 H HA 0.152 4.677 4.556 -0.052 0.000 0.299 57 H C 1.892 177.250 175.328 0.050 0.000 1.097 57 H CA 1.560 57.601 56.048 -0.012 0.000 1.311 57 H CB -0.538 29.186 29.762 -0.063 0.000 1.377 57 H HN 0.330 nan 8.280 nan 0.000 0.504 58 L N -0.106 121.176 121.223 0.099 0.000 2.395 58 L HA -0.036 4.274 4.340 -0.049 0.000 0.218 58 L C 2.364 179.312 176.870 0.130 0.000 1.130 58 L CA 0.777 55.692 54.840 0.124 0.000 0.826 58 L CB -0.182 41.926 42.059 0.081 0.000 0.941 58 L HN 0.275 nan 8.230 nan 0.000 0.451 59 E N 1.080 121.319 120.200 0.066 0.000 2.070 59 E HA -0.200 4.121 4.350 -0.049 0.000 0.197 59 E C -0.627 175.990 176.600 0.029 0.000 1.004 59 E CA 1.788 58.215 56.400 0.046 0.000 0.805 59 E CB -1.050 28.668 29.700 0.031 0.000 0.744 59 E HN 0.258 nan 8.360 nan 0.000 0.451 60 P HA -0.118 nan 4.420 nan 0.000 0.218 60 P C 0.772 178.009 177.300 -0.106 0.000 1.149 60 P CA 1.256 64.314 63.100 -0.070 0.000 0.817 60 P CB -0.172 31.459 31.700 -0.116 0.000 0.785 61 Y N -0.301 119.982 120.300 -0.028 0.000 2.163 61 Y HA -0.098 4.423 4.550 -0.048 0.000 0.288 61 Y C 2.846 178.741 175.900 -0.009 0.000 1.136 61 Y CA 1.311 59.398 58.100 -0.022 0.000 1.147 61 Y CB -0.744 37.687 38.460 -0.049 0.000 0.987 61 Y HN -0.186 nan 8.280 nan 0.000 0.509 62 R N 0.379 120.973 120.500 0.157 0.000 2.092 62 R HA -0.116 4.194 4.340 -0.049 0.000 0.231 62 R C 2.120 178.452 176.300 0.052 0.000 1.119 62 R CA 1.167 57.319 56.100 0.087 0.000 0.970 62 R CB -0.370 29.970 30.300 0.066 0.000 0.864 62 R HN 0.304 nan 8.270 nan 0.000 0.440 63 A N -0.342 122.500 122.820 0.037 0.000 2.167 63 A HA 0.156 4.447 4.320 -0.049 0.000 0.214 63 A C 1.451 179.041 177.584 0.011 0.000 1.151 63 A CA 0.881 52.927 52.037 0.014 0.000 0.735 63 A CB -0.270 18.729 19.000 -0.002 0.000 0.802 63 A HN 0.590 nan 8.150 nan 0.000 0.467 64 G N -1.200 107.614 108.800 0.023 0.000 2.143 64 G HA2 -0.264 3.666 3.960 -0.049 0.000 0.248 64 G HA3 -0.264 3.666 3.960 -0.049 0.000 0.248 64 G C 0.702 175.602 174.900 -0.001 0.000 0.991 64 G CA 0.530 45.642 45.100 0.020 0.000 0.689 64 G HN 0.458 nan 8.290 nan 0.000 0.522 65 L N -1.246 119.964 121.223 -0.022 0.000 2.418 65 L HA 0.369 4.680 4.340 -0.049 0.000 0.218 65 L C 1.043 177.922 176.870 0.016 0.000 1.125 65 L CA 0.449 55.259 54.840 -0.049 0.000 0.835 65 L CB 0.158 42.160 42.059 -0.096 0.000 0.953 65 L HN 0.332 nan 8.230 nan 0.000 0.454 66 L N 0.193 121.419 121.223 0.004 0.000 2.376 66 L HA 0.487 4.797 4.340 -0.049 0.000 0.275 66 L C -0.730 176.131 176.870 -0.016 0.000 0.987 66 L CA -0.365 54.487 54.840 0.021 0.000 0.828 66 L CB 1.404 43.297 42.059 -0.277 0.000 1.249 66 L HN -0.229 nan 8.230 nan 0.000 0.409 67 K N 4.821 125.272 120.400 0.085 0.000 2.507 67 K HA 0.611 4.901 4.320 -0.049 0.000 0.252 67 K C -1.747 174.905 176.600 0.086 0.000 0.943 67 K CA -0.295 56.040 56.287 0.080 0.000 0.808 67 K CB 1.142 33.678 32.500 0.060 0.000 1.142 67 K HN 0.683 nan 8.250 nan 0.000 0.426 68 L N 3.205 124.484 121.223 0.092 0.000 2.312 68 L HA 0.333 4.644 4.340 -0.049 0.000 0.281 68 L C 0.937 177.812 176.870 0.008 0.000 1.070 68 L CA -0.286 54.589 54.840 0.059 0.000 0.805 68 L CB 1.722 43.846 42.059 0.110 0.000 1.174 68 L HN 0.953 nan 8.230 nan 0.000 0.434 69 S N 2.204 117.874 115.700 -0.050 0.000 2.505 69 S HA 0.171 4.612 4.470 -0.049 0.000 0.216 69 S C 0.498 175.076 174.600 -0.037 0.000 1.018 69 S CA -0.397 57.775 58.200 -0.046 0.000 0.911 69 S CB 0.428 63.585 63.200 -0.072 0.000 0.818 69 S HN 0.695 nan 8.310 nan 0.000 0.497 70 R N -0.250 120.227 120.500 -0.038 0.000 2.626 70 R HA 0.628 4.939 4.340 -0.049 0.000 0.274 70 R C -2.487 173.821 176.300 0.014 0.000 1.031 70 R CA -0.806 55.284 56.100 -0.016 0.000 0.898 70 R CB 1.644 31.927 30.300 -0.029 0.000 1.222 70 R HN 0.261 nan 8.270 nan 0.000 0.455 71 L N 3.858 125.095 121.223 0.023 0.000 2.491 71 L HA 0.390 4.701 4.340 -0.049 0.000 0.260 71 L C -2.031 174.853 176.870 0.023 0.000 1.200 71 L CA -0.292 54.570 54.840 0.038 0.000 0.882 71 L CB 1.414 43.492 42.059 0.031 0.000 1.058 71 L HN 0.604 nan 8.230 nan 0.000 0.487 72 D N 4.545 124.967 120.400 0.036 0.000 2.329 72 D HA 0.486 5.097 4.640 -0.049 0.000 0.232 72 D C -0.260 176.064 176.300 0.040 0.000 1.088 72 D CA 0.080 54.098 54.000 0.029 0.000 0.835 72 D CB 1.925 42.742 40.800 0.029 0.000 1.078 72 D HN 0.378 nan 8.370 nan 0.000 0.495 73 L N 1.576 122.814 121.223 0.025 0.000 2.343 73 L HA 0.585 4.896 4.340 -0.049 0.000 0.275 73 L C 0.684 177.573 176.870 0.032 0.000 1.056 73 L CA -0.497 54.362 54.840 0.032 0.000 0.804 73 L CB 1.376 43.439 42.059 0.007 0.000 1.203 73 L HN 0.407 nan 8.230 nan 0.000 0.440 74 S N -0.929 114.798 115.700 0.044 0.000 2.615 74 S HA 0.407 4.848 4.470 -0.049 0.000 0.269 74 S C -0.885 173.740 174.600 0.042 0.000 1.161 74 S CA -0.829 57.393 58.200 0.036 0.000 0.817 74 S CB 1.920 65.140 63.200 0.034 0.000 1.131 74 S HN 0.707 nan 8.310 nan 0.000 0.467 75 D N -0.209 120.210 120.400 0.031 0.000 2.772 75 D HA -0.114 4.497 4.640 -0.049 0.000 0.233 75 D C 0.358 176.678 176.300 0.034 0.000 1.143 75 D CA 1.301 55.319 54.000 0.030 0.000 0.700 75 D CB -1.713 39.107 40.800 0.033 0.000 1.076 75 D HN 1.158 nan 8.370 nan 0.000 0.430 76 A N -0.132 122.707 122.820 0.030 0.000 2.520 76 A HA 0.404 4.695 4.320 -0.049 0.000 0.245 76 A C 0.573 178.171 177.584 0.024 0.000 1.072 76 A CA 0.044 52.101 52.037 0.033 0.000 0.761 76 A CB 0.769 19.783 19.000 0.023 0.000 1.004 76 A HN 0.127 nan 8.150 nan 0.000 0.499 77 V N 3.829 123.761 119.914 0.030 0.000 2.459 77 V HA 0.475 4.566 4.120 -0.049 0.000 0.295 77 V C -0.240 175.866 176.094 0.020 0.000 1.029 77 V CA -0.419 61.894 62.300 0.021 0.000 0.874 77 V CB 1.632 33.468 31.823 0.023 0.000 0.985 77 V HN 0.666 nan 8.190 nan 0.000 0.438 78 V N 5.758 125.675 119.914 0.005 0.000 2.604 78 V HA 0.725 4.815 4.120 -0.049 0.000 0.305 78 V C -0.288 175.805 176.094 -0.003 0.000 1.043 78 V CA -0.810 61.486 62.300 -0.005 0.000 0.888 78 V CB 2.084 33.883 31.823 -0.039 0.000 0.995 78 V HN 0.781 nan 8.190 nan 0.000 0.429 79 R N 2.127 122.630 120.500 0.005 0.000 2.795 79 R HA 0.841 5.151 4.340 -0.049 0.000 0.275 79 R C -0.657 175.652 176.300 0.015 0.000 0.981 79 R CA -0.711 55.396 56.100 0.011 0.000 0.917 79 R CB 2.324 32.636 30.300 0.020 0.000 1.202 79 R HN 0.808 nan 8.270 nan 0.000 0.469 80 A N 0.713 123.547 122.820 0.023 0.000 2.305 80 A HA 0.716 5.007 4.320 -0.049 0.000 0.322 80 A C -0.384 177.234 177.584 0.057 0.000 1.187 80 A CA -0.426 51.637 52.037 0.043 0.000 0.825 80 A CB 1.124 20.151 19.000 0.044 0.000 1.164 80 A HN 0.673 nan 8.150 nan 0.000 0.498 81 A N 2.553 125.422 122.820 0.082 0.000 3.064 81 A HA 0.664 4.954 4.320 -0.049 0.000 0.339 81 A C 0.785 178.423 177.584 0.089 0.000 1.078 81 A CA 0.331 52.414 52.037 0.076 0.000 0.869 81 A CB -0.819 18.229 19.000 0.079 0.000 1.067 81 A HN 2.824 nan 8.150 nan 0.000 0.480 82 G N 0.392 109.238 108.800 0.077 0.000 2.782 82 G HA2 -0.214 3.717 3.960 -0.049 0.000 0.228 82 G HA3 -0.214 3.717 3.960 -0.049 0.000 0.228 82 G C 0.546 175.511 174.900 0.109 0.000 1.372 82 G CA 0.226 45.373 45.100 0.077 0.000 0.862 82 G HN 0.578 nan 8.290 nan 0.000 0.547 83 E N -0.809 119.447 120.200 0.094 0.000 2.204 83 E HA -0.075 4.245 4.350 -0.049 0.000 0.195 83 E C 1.003 177.708 176.600 0.176 0.000 0.990 83 E CA 1.382 57.852 56.400 0.116 0.000 0.821 83 E CB 0.043 29.782 29.700 0.064 0.000 0.750 83 E HN 0.411 nan 8.360 nan 0.000 0.477 84 D N -0.767 119.712 120.400 0.131 0.000 2.462 84 D HA 0.180 4.791 4.640 -0.049 0.000 0.221 84 D C -0.239 176.209 176.300 0.248 0.000 1.173 84 D CA 0.153 54.195 54.000 0.069 0.000 0.831 84 D CB 1.080 41.852 40.800 -0.047 0.000 1.001 84 D HN 0.081 nan 8.370 nan 0.000 0.499 85 G N 0.077 109.099 108.800 0.370 0.000 2.638 85 G HA2 0.626 4.557 3.960 -0.049 0.000 0.302 85 G HA3 0.626 4.557 3.960 -0.049 0.000 0.302 85 G C -0.615 174.468 174.900 0.305 0.000 1.365 85 G CA -0.642 44.682 45.100 0.373 0.000 0.987 85 G HN -0.199 nan 8.290 nan 0.000 0.495 86 R N 1.034 121.683 120.500 0.247 0.000 2.574 86 R HA 0.489 4.800 4.340 -0.049 0.000 0.288 86 R C -1.110 175.282 176.300 0.154 0.000 1.004 86 R CA -0.684 55.446 56.100 0.050 0.000 0.895 86 R CB 2.144 32.264 30.300 -0.301 0.000 1.191 86 R HN 0.378 nan 8.270 nan 0.000 0.444 87 V N 2.880 122.855 119.914 0.102 0.000 2.427 87 V HA 0.494 4.584 4.120 -0.049 0.000 0.286 87 V C 0.066 176.227 176.094 0.112 0.000 1.034 87 V CA -0.813 61.559 62.300 0.120 0.000 0.893 87 V CB 1.946 33.813 31.823 0.073 0.000 0.982 87 V HN 0.384 nan 8.190 nan 0.000 0.452 88 V N 5.136 125.150 119.914 0.166 0.000 2.444 88 V HA 0.499 4.590 4.120 -0.049 0.000 0.294 88 V C -0.403 175.773 176.094 0.137 0.000 1.022 88 V CA -0.547 61.840 62.300 0.145 0.000 0.850 88 V CB 2.002 33.948 31.823 0.205 0.000 0.992 88 V HN 0.613 nan 8.190 nan 0.000 0.426 89 V N 5.610 125.584 119.914 0.099 0.000 2.444 89 V HA 0.670 4.761 4.120 -0.049 0.000 0.294 89 V C -0.425 175.731 176.094 0.104 0.000 1.022 89 V CA -0.508 61.852 62.300 0.099 0.000 0.850 89 V CB 1.880 33.736 31.823 0.055 0.000 0.992 89 V HN 0.618 nan 8.190 nan 0.000 0.426 90 V N 5.840 125.843 119.914 0.149 0.000 2.971 90 V HA 0.623 4.714 4.120 -0.049 0.000 0.309 90 V C -0.390 175.811 176.094 0.179 0.000 1.130 90 V CA -0.888 61.494 62.300 0.137 0.000 0.964 90 V CB 2.360 34.252 31.823 0.114 0.000 1.029 90 V HN 0.945 nan 8.190 nan 0.000 0.427 91 R N 3.924 124.504 120.500 0.134 0.000 2.357 91 R HA 0.780 5.091 4.340 -0.049 0.000 0.296 91 R C -0.582 175.819 176.300 0.169 0.000 1.052 91 R CA 0.223 56.409 56.100 0.143 0.000 0.988 91 R CB 1.325 31.680 30.300 0.090 0.000 1.025 91 R HN 0.949 nan 8.270 nan 0.000 0.469 92 A N 4.386 127.345 122.820 0.232 0.000 2.353 92 A HA 0.436 4.726 4.320 -0.049 0.000 0.299 92 A C -1.185 176.516 177.584 0.195 0.000 1.089 92 A CA -0.692 51.484 52.037 0.232 0.000 0.736 92 A CB 1.807 21.040 19.000 0.389 0.000 1.195 92 A HN 0.499 nan 8.150 nan 0.000 0.447 93 V N 3.179 123.173 119.914 0.133 0.000 2.350 93 V HA 0.628 4.719 4.120 -0.049 0.000 0.276 93 V C 0.552 176.709 176.094 0.105 0.000 1.028 93 V CA 0.215 62.580 62.300 0.108 0.000 0.860 93 V CB 1.034 32.899 31.823 0.070 0.000 0.990 93 V HN 1.078 nan 8.190 nan 0.000 0.453 94 T N 2.388 117.019 114.554 0.129 0.000 2.916 94 T HA 0.939 5.259 4.350 -0.049 0.000 0.292 94 T C -0.585 174.132 174.700 0.028 0.000 1.055 94 T CA -0.324 61.851 62.100 0.125 0.000 1.009 94 T CB 2.320 71.339 68.868 0.251 0.000 1.118 94 T HN 1.167 nan 8.240 nan 0.000 0.497 95 A N 0.275 123.018 122.820 -0.129 0.000 2.604 95 A HA 1.020 5.311 4.320 -0.049 0.000 0.295 95 A C 0.006 177.223 177.584 -0.613 0.000 1.067 95 A CA -0.207 51.569 52.037 -0.434 0.000 0.683 95 A CB 1.245 20.103 19.000 -0.236 0.000 1.281 95 A HN 2.026 nan 8.150 nan 0.000 0.407 96 G N -1.164 107.006 108.800 -1.051 0.000 2.392 96 G HA2 0.591 4.522 3.960 -0.049 0.000 0.260 96 G HA3 0.591 4.522 3.960 -0.049 0.000 0.260 96 G C -1.810 172.818 174.900 -0.454 0.000 1.226 96 G CA 0.302 45.043 45.100 -0.598 0.000 0.913 96 G HN 1.547 nan 8.290 nan 0.000 0.483 97 V N 0.312 120.241 119.914 0.025 0.000 2.656 97 V HA 0.717 4.808 4.120 -0.049 0.000 0.307 97 V C -1.490 174.893 176.094 0.481 0.000 1.051 97 V CA -0.639 61.804 62.300 0.239 0.000 0.893 97 V CB 1.737 33.623 31.823 0.104 0.000 0.999 97 V HN 0.873 nan 8.190 nan 0.000 0.426 98 Y N 2.657 123.144 120.300 0.312 0.000 2.386 98 Y HA 0.453 4.974 4.550 -0.048 0.000 0.334 98 Y C 0.158 176.076 175.900 0.030 0.000 1.002 98 Y CA -1.286 56.867 58.100 0.089 0.000 1.068 98 Y CB 1.556 39.927 38.460 -0.148 0.000 1.203 98 Y HN 0.833 nan 8.280 nan 0.000 0.443 99 D N 4.411 124.509 120.400 -0.504 0.000 2.708 99 D HA -0.186 4.425 4.640 -0.049 0.000 0.236 99 D C 1.220 177.417 176.300 -0.173 0.000 1.146 99 D CA 2.071 55.815 54.000 -0.427 0.000 0.662 99 D CB -1.183 39.237 40.800 -0.633 0.000 1.059 99 D HN 1.345 nan 8.370 nan 0.000 0.428 100 G N -0.624 108.130 108.800 -0.076 0.000 2.176 100 G HA2 -0.330 3.601 3.960 -0.049 0.000 0.253 100 G HA3 -0.330 3.601 3.960 -0.049 0.000 0.253 100 G C 0.021 174.931 174.900 0.017 0.000 0.979 100 G CA 0.484 45.569 45.100 -0.024 0.000 0.641 100 G HN 0.497 nan 8.290 nan 0.000 0.530 101 E N 0.365 120.597 120.200 0.054 0.000 2.187 101 E HA 0.630 4.951 4.350 -0.049 0.000 0.268 101 E C 0.406 177.118 176.600 0.187 0.000 0.896 101 E CA -0.304 56.156 56.400 0.100 0.000 0.766 101 E CB 1.774 31.531 29.700 0.096 0.000 1.142 101 E HN 0.626 nan 8.360 nan 0.000 0.408 102 A N 3.274 126.167 122.820 0.122 0.000 2.498 102 A HA 0.393 4.684 4.320 -0.049 0.000 0.239 102 A C -0.480 177.213 177.584 0.182 0.000 1.068 102 A CA 0.271 52.360 52.037 0.087 0.000 0.766 102 A CB -0.359 18.649 19.000 0.013 0.000 1.003 102 A HN 0.557 nan 8.150 nan 0.000 0.497 103 F N -0.166 119.818 119.950 0.057 0.000 2.626 103 F HA 0.818 5.317 4.527 -0.045 0.000 0.311 103 F C -0.293 175.537 175.800 0.050 0.000 1.088 103 F CA -0.394 57.643 58.000 0.062 0.000 0.949 103 F CB 1.613 40.666 39.000 0.089 0.000 1.322 103 F HN 0.601 nan 8.300 nan 0.000 0.461 104 T N -0.628 114.032 114.554 0.176 0.000 2.921 104 T HA 0.667 4.987 4.350 -0.049 0.000 0.297 104 T C -1.413 173.453 174.700 0.277 0.000 1.013 104 T CA -0.539 61.617 62.100 0.092 0.000 0.990 104 T CB 1.927 70.819 68.868 0.040 0.000 1.023 104 T HN 1.048 nan 8.240 nan 0.000 0.447 105 E N 1.383 121.754 120.200 0.286 0.000 2.335 105 E HA 0.495 4.816 4.350 -0.049 0.000 0.280 105 E C -1.486 175.225 176.600 0.185 0.000 0.918 105 E CA -0.697 55.850 56.400 0.245 0.000 0.765 105 E CB 2.109 31.998 29.700 0.315 0.000 1.218 105 E HN 0.687 nan 8.360 nan 0.000 0.425 106 T N 4.014 118.647 114.554 0.132 0.000 2.786 106 T HA 0.537 4.857 4.350 -0.049 0.000 0.283 106 T C -0.710 174.048 174.700 0.097 0.000 0.992 106 T CA -0.408 61.762 62.100 0.116 0.000 0.954 106 T CB 0.345 69.265 68.868 0.086 0.000 0.934 106 T HN 0.283 nan 8.240 nan 0.000 0.440 107 L N 2.215 123.508 121.223 0.117 0.000 2.333 107 L HA 0.741 5.052 4.340 -0.049 0.000 0.263 107 L C -0.175 176.737 176.870 0.071 0.000 1.014 107 L CA -1.182 53.680 54.840 0.037 0.000 0.820 107 L CB 1.988 43.989 42.059 -0.096 0.000 1.352 107 L HN 0.333 nan 8.230 nan 0.000 0.421 108 R N 0.677 121.167 120.500 -0.016 0.000 2.294 108 R HA 0.612 4.923 4.340 -0.049 0.000 0.319 108 R C -1.710 174.567 176.300 -0.037 0.000 0.984 108 R CA -0.154 55.970 56.100 0.039 0.000 0.861 108 R CB 0.593 30.895 30.300 0.002 0.000 1.104 108 R HN 0.314 nan 8.270 nan 0.000 0.451 109 F N 1.740 121.737 119.950 0.078 0.000 2.443 109 F HA 0.427 4.938 4.527 -0.027 0.000 0.335 109 F C 0.208 176.041 175.800 0.054 0.000 1.104 109 F CA -0.315 57.745 58.000 0.100 0.000 1.013 109 F CB 2.450 41.544 39.000 0.156 0.000 1.136 109 F HN 0.346 nan 8.300 nan 0.000 0.470 110 T N 4.293 118.957 114.554 0.184 0.000 2.779 110 T HA 0.559 4.880 4.350 -0.049 0.000 0.280 110 T C -0.332 174.428 174.700 0.101 0.000 0.987 110 T CA -0.745 61.416 62.100 0.102 0.000 0.966 110 T CB 0.976 69.841 68.868 -0.006 0.000 0.933 110 T HN 0.441 nan 8.240 nan 0.000 0.442 111 R N 2.210 122.779 120.500 0.114 0.000 2.628 111 R HA 0.618 4.929 4.340 -0.049 0.000 0.288 111 R C -1.347 174.962 176.300 0.015 0.000 0.980 111 R CA -0.894 55.226 56.100 0.034 0.000 0.891 111 R CB 1.672 32.017 30.300 0.075 0.000 1.188 111 R HN 0.435 nan 8.270 nan 0.000 0.450 112 I N 2.291 122.799 120.570 -0.104 0.000 2.410 112 I HA 0.325 4.466 4.170 -0.049 0.000 0.286 112 I C -1.035 175.042 176.117 -0.066 0.000 1.009 112 I CA -0.293 61.005 61.300 -0.003 0.000 1.111 112 I CB 0.984 38.989 38.000 0.008 0.000 1.262 112 I HN 0.384 nan 8.210 nan 0.000 0.443 113 W N 5.967 127.328 121.300 0.102 0.000 2.520 113 W HA 0.699 5.330 4.660 -0.048 0.000 0.323 113 W C 0.236 176.953 176.519 0.329 0.000 1.062 113 W CA -0.716 56.740 57.345 0.186 0.000 1.215 113 W CB 1.151 30.696 29.460 0.142 0.000 1.340 113 W HN 0.386 nan 8.180 nan 0.000 0.516 114 R N 1.974 122.780 120.500 0.511 0.000 2.532 114 R HA 0.662 4.972 4.340 -0.049 0.000 0.295 114 R C -0.232 176.089 176.300 0.034 0.000 0.968 114 R CA -1.092 55.181 56.100 0.288 0.000 0.916 114 R CB 1.665 32.028 30.300 0.105 0.000 1.124 114 R HN 0.520 nan 8.270 nan 0.000 0.463 115 R N 1.572 121.758 120.500 -0.523 0.000 2.491 115 R HA 0.136 4.447 4.340 -0.049 0.000 0.283 115 R C -0.770 175.218 176.300 -0.520 0.000 1.072 115 R CA 0.130 55.539 56.100 -1.152 0.000 1.048 115 R CB 0.763 30.345 30.300 -1.197 0.000 0.983 115 R HN 0.932 nan 8.270 nan 0.000 0.450 116 T N 0.053 114.324 114.554 -0.472 0.000 2.908 116 T HA 0.617 4.938 4.350 -0.049 0.000 0.290 116 T C -0.118 174.458 174.700 -0.207 0.000 1.034 116 T CA -0.749 61.211 62.100 -0.234 0.000 1.010 116 T CB 1.824 70.618 68.868 -0.123 0.000 1.068 116 T HN 0.683 nan 8.240 nan 0.000 0.481 117 Q N 0.127 119.851 119.800 -0.127 0.000 2.990 117 Q HA 0.898 5.208 4.340 -0.049 0.000 0.255 117 Q C 1.169 177.139 176.000 -0.050 0.000 1.040 117 Q CA -0.129 55.619 55.803 -0.091 0.000 0.897 117 Q CB -0.084 28.605 28.738 -0.081 0.000 1.429 117 Q HN 2.388 nan 8.270 nan 0.000 0.497 118 G N -0.240 108.539 108.800 -0.035 0.000 2.687 118 G HA2 -0.203 3.728 3.960 -0.049 0.000 0.303 118 G HA3 -0.203 3.728 3.960 -0.049 0.000 0.303 118 G C -1.733 173.162 174.900 -0.007 0.000 1.209 118 G CA 0.194 45.284 45.100 -0.016 0.000 0.968 118 G HN 1.142 nan 8.290 nan 0.000 0.549 119 P HA 0.581 nan 4.420 nan 0.000 0.269 119 P C -0.007 177.301 177.300 0.013 0.000 1.252 119 P CA 0.540 63.654 63.100 0.023 0.000 0.780 119 P CB 0.853 32.581 31.700 0.046 0.000 0.829 120 A N 3.411 126.235 122.820 0.007 0.000 2.505 120 A HA 0.500 4.791 4.320 -0.049 0.000 0.271 120 A C 0.918 178.523 177.584 0.036 0.000 1.112 120 A CA 0.953 52.977 52.037 -0.021 0.000 0.781 120 A CB -0.688 18.307 19.000 -0.009 0.000 1.059 120 A HN 0.680 nan 8.150 nan 0.000 0.508 121 G N 1.114 109.870 108.800 -0.073 0.000 2.664 121 G HA2 0.579 4.510 3.960 -0.049 0.000 0.303 121 G HA3 0.579 4.510 3.960 -0.049 0.000 0.303 121 G C -1.714 172.896 174.900 -0.483 0.000 1.243 121 G CA -0.718 44.372 45.100 -0.015 0.000 0.826 121 G HN 0.667 nan 8.290 nan 0.000 0.498 122 W N 0.203 121.154 121.300 -0.581 0.000 3.022 122 W HA 0.731 5.361 4.660 -0.049 0.000 0.335 122 W C -0.172 176.352 176.519 0.008 0.000 1.133 122 W CA -0.615 56.486 57.345 -0.406 0.000 1.219 122 W CB 2.386 31.381 29.460 -0.774 0.000 1.409 122 W HN 0.311 nan 8.180 nan 0.000 0.507 123 K N 1.904 122.559 120.400 0.426 0.000 2.435 123 K HA 0.581 4.872 4.320 -0.049 0.000 0.251 123 K C -1.500 175.246 176.600 0.243 0.000 0.954 123 K CA -1.434 55.084 56.287 0.384 0.000 0.820 123 K CB 2.700 35.298 32.500 0.163 0.000 1.292 123 K HN 0.302 nan 8.250 nan 0.000 0.436 124 L N 3.149 124.265 121.223 -0.179 0.000 2.313 124 L HA 0.087 4.398 4.340 -0.049 0.000 0.282 124 L C 0.635 177.367 176.870 -0.229 0.000 1.092 124 L CA 0.295 54.792 54.840 -0.570 0.000 0.831 124 L CB 1.290 42.848 42.059 -0.836 0.000 1.159 124 L HN 0.636 nan 8.230 nan 0.000 0.442 125 V N 4.125 123.943 119.914 -0.160 0.000 2.949 125 V HA 0.672 4.763 4.120 -0.049 0.000 0.245 125 V C 0.571 176.618 176.094 -0.079 0.000 1.086 125 V CA 0.925 63.182 62.300 -0.072 0.000 1.097 125 V CB 0.312 32.127 31.823 -0.013 0.000 0.762 125 V HN 0.898 nan 8.190 nan 0.000 0.470 126 A N -1.458 121.295 122.820 -0.112 0.000 2.610 126 A HA 0.901 5.191 4.320 -0.049 0.000 0.291 126 A C -0.234 177.260 177.584 -0.149 0.000 1.086 126 A CA -0.105 51.868 52.037 -0.106 0.000 0.677 126 A CB 1.182 20.128 19.000 -0.089 0.000 1.278 126 A HN 1.391 nan 8.150 nan 0.000 0.414 127 G N -1.002 107.616 108.800 -0.304 0.000 2.623 127 G HA2 0.612 4.543 3.960 -0.049 0.000 0.290 127 G HA3 0.612 4.543 3.960 -0.049 0.000 0.290 127 G C -1.824 172.453 174.900 -1.038 0.000 1.437 127 G CA -0.310 44.456 45.100 -0.556 0.000 0.798 127 G HN 1.253 nan 8.290 nan 0.000 0.488 128 H N -1.769 116.763 119.070 -0.897 0.000 3.026 128 H HA 0.535 5.053 4.556 -0.063 0.000 0.352 128 H C -0.558 174.510 175.328 -0.433 0.000 1.090 128 H CA -0.799 54.861 56.048 -0.647 0.000 1.268 128 H CB 1.793 31.358 29.762 -0.328 0.000 1.816 128 H HN 0.984 nan 8.280 nan 0.000 0.518 129 C N 3.359 122.599 119.300 -0.101 0.000 2.626 129 C HA 0.948 5.379 4.460 -0.049 0.000 0.310 129 C C -0.594 174.376 174.990 -0.033 0.000 1.191 129 C CA -0.286 58.585 59.018 -0.245 0.000 1.517 129 C CB 0.623 27.981 27.740 -0.636 0.000 2.102 129 C HN 0.843 nan 8.230 nan 0.000 0.479 130 S N 1.708 117.353 115.700 -0.091 0.000 2.570 130 S HA 0.757 5.198 4.470 -0.049 0.000 0.270 130 S C -0.507 174.072 174.600 -0.035 0.000 1.149 130 S CA -0.279 57.917 58.200 -0.007 0.000 0.837 130 S CB 0.742 63.952 63.200 0.016 0.000 1.124 130 S HN 2.359 nan 8.310 nan 0.000 0.465 131 V N 0.362 120.273 119.914 -0.005 0.000 2.715 131 V HA 0.525 4.616 4.120 -0.049 0.000 0.299 131 V C 0.016 176.108 176.094 -0.002 0.000 1.054 131 V CA -0.518 61.783 62.300 0.002 0.000 1.077 131 V CB -0.244 31.580 31.823 0.001 0.000 0.972 131 V HN 0.817 nan 8.190 nan 0.000 0.484 132 I N 5.139 125.717 120.570 0.012 0.000 2.325 132 I HA 0.407 4.547 4.170 -0.049 0.000 0.291 132 I C 0.180 176.304 176.117 0.012 0.000 1.019 132 I CA 0.101 61.408 61.300 0.012 0.000 1.302 132 I CB 0.807 38.822 38.000 0.025 0.000 1.401 132 I HN 0.577 nan 8.210 nan 0.000 0.485 133 L N 0.000 121.225 121.223 0.004 0.000 2.949 133 L HA 0.000 4.311 4.340 -0.049 0.000 0.249 133 L CA 0.000 54.842 54.840 0.003 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502