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 2rbb_1_A DATA FIRST_RESID 32 DATA SEQUENCE NXADLSYVNI FTRDIVAXSA FYQQVFGFQE IESIRSPIFR GLDTGKSCIG DATA SEQUENCE FNAHEAYELX QLAQFSETSG IKFLLNFDVD TKEAVDKLVP VAIAAGATLI DATA SEQUENCE KAPYETYYHW YQAVLLDPER NVFRINNVL 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.503 175.510 -0.011 0.000 1.280 32 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 32 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 35 D N 1.102 121.492 120.400 -0.017 0.000 2.492 35 D HA 0.488 5.127 4.640 -0.001 0.000 0.248 35 D C -0.744 175.542 176.300 -0.022 0.000 1.101 35 D CA -0.278 53.709 54.000 -0.021 0.000 0.840 35 D CB 1.452 42.240 40.800 -0.019 0.000 1.209 35 D HN 0.542 nan 8.370 nan 0.000 0.524 36 L N 4.282 125.485 121.223 -0.033 0.000 2.395 36 L HA 0.239 4.578 4.340 -0.001 0.000 0.268 36 L C 1.143 177.983 176.870 -0.050 0.000 1.223 36 L CA 0.417 55.236 54.840 -0.036 0.000 1.093 36 L CB -0.521 41.509 42.059 -0.048 0.000 1.349 36 L HN 0.534 nan 8.230 nan 0.000 0.427 37 S N 2.882 118.575 115.700 -0.012 0.000 2.406 37 S HA 0.027 4.496 4.470 -0.001 0.000 0.228 37 S C 0.316 174.864 174.600 -0.087 0.000 1.020 37 S CA 0.508 58.700 58.200 -0.014 0.000 0.965 37 S CB -0.224 63.043 63.200 0.111 0.000 0.798 37 S HN 0.488 nan 8.310 nan 0.000 0.488 38 Y N -0.472 119.772 120.300 -0.094 0.000 2.513 38 Y HA 0.578 5.127 4.550 -0.002 0.000 0.340 38 Y C -1.079 174.742 175.900 -0.131 0.000 1.055 38 Y CA -1.123 56.913 58.100 -0.107 0.000 1.020 38 Y CB 2.222 40.636 38.460 -0.077 0.000 1.301 38 Y HN -0.137 nan 8.280 nan 0.000 0.453 39 V N 3.997 123.902 119.914 -0.014 0.000 2.334 39 V HA 0.401 4.520 4.120 -0.001 0.000 0.281 39 V C -0.833 175.187 176.094 -0.123 0.000 1.016 39 V CA -0.924 61.319 62.300 -0.095 0.000 0.832 39 V CB 1.008 32.747 31.823 -0.141 0.000 0.999 39 V HN 0.653 nan 8.190 nan 0.000 0.439 40 N N 4.680 123.294 118.700 -0.143 0.000 2.430 40 N HA 0.623 5.362 4.740 -0.001 0.000 0.292 40 N C -0.721 174.616 175.510 -0.288 0.000 1.051 40 N CA -0.364 52.557 53.050 -0.214 0.000 0.917 40 N CB 2.210 40.570 38.487 -0.211 0.000 1.164 40 N HN 0.523 nan 8.380 nan 0.000 0.484 41 I N 2.003 122.412 120.570 -0.269 0.000 2.378 41 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 41 I C -0.374 175.708 176.117 -0.058 0.000 0.992 41 I CA -0.750 60.509 61.300 -0.067 0.000 1.154 41 I CB 0.935 39.034 38.000 0.164 0.000 1.315 41 I HN 0.245 nan 8.210 nan 0.000 0.448 42 F N 4.266 124.237 119.950 0.035 0.000 2.472 42 F HA 0.279 4.806 4.527 -0.001 0.000 0.364 42 F C 1.010 176.947 175.800 0.230 0.000 1.090 42 F CA -0.005 58.007 58.000 0.020 0.000 1.188 42 F CB 1.055 39.941 39.000 -0.190 0.000 1.105 42 F HN 0.413 nan 8.300 nan 0.000 0.536 43 T N 0.403 115.199 114.554 0.403 0.000 2.906 43 T HA 0.474 4.823 4.350 -0.001 0.000 0.295 43 T C 0.727 175.653 174.700 0.376 0.000 1.075 43 T CA -1.036 61.303 62.100 0.398 0.000 1.005 43 T CB 2.024 71.073 68.868 0.300 0.000 1.136 43 T HN 0.603 nan 8.240 nan 0.000 0.498 44 R N 0.014 120.637 120.500 0.206 0.000 2.100 44 R HA 0.152 4.491 4.340 -0.001 0.000 0.220 44 R C 0.002 176.297 176.300 -0.007 0.000 1.091 44 R CA 0.646 56.714 56.100 -0.053 0.000 0.986 44 R CB 0.121 30.379 30.300 -0.070 0.000 0.888 44 R HN 0.625 nan 8.270 nan 0.000 0.444 45 D N 0.567 120.987 120.400 0.034 0.000 2.375 45 D HA 0.072 4.711 4.640 -0.001 0.000 0.259 45 D C 0.963 177.263 176.300 0.000 0.000 1.235 45 D CA -0.289 53.718 54.000 0.011 0.000 0.924 45 D CB 0.931 41.726 40.800 -0.008 0.000 1.143 45 D HN 0.101 nan 8.370 nan 0.000 0.529 46 I N 0.263 120.844 120.570 0.019 0.000 2.493 46 I HA -0.140 4.029 4.170 -0.001 0.000 0.254 46 I C 1.124 177.185 176.117 -0.093 0.000 1.160 46 I CA 0.544 61.838 61.300 -0.011 0.000 1.445 46 I CB -0.045 37.983 38.000 0.047 0.000 1.086 46 I HN 0.070 nan 8.210 nan 0.000 0.433 47 V N 2.025 121.908 119.914 -0.050 0.000 2.323 47 V HA -0.012 4.107 4.120 -0.001 0.000 0.244 47 V C 2.136 178.186 176.094 -0.074 0.000 1.041 47 V CA 1.287 63.557 62.300 -0.050 0.000 1.025 47 V CB -1.153 30.659 31.823 -0.018 0.000 0.656 47 V HN 0.566 nan 8.190 nan 0.000 0.451 51 A N 1.216 123.999 122.820 -0.062 0.000 1.933 51 A HA 0.083 4.402 4.320 -0.001 0.000 0.218 51 A C 1.777 179.346 177.584 -0.025 0.000 1.175 51 A CA 1.849 53.873 52.037 -0.022 0.000 0.628 51 A CB -1.046 17.941 19.000 -0.022 0.000 0.814 51 A HN 0.794 nan 8.150 nan 0.000 0.444 52 F N -0.627 119.234 119.950 -0.148 0.000 2.075 52 F HA -0.179 4.347 4.527 -0.002 0.000 0.297 52 F C 2.076 177.707 175.800 -0.281 0.000 1.113 52 F CA 1.780 59.641 58.000 -0.232 0.000 1.218 52 F CB -0.531 38.291 39.000 -0.298 0.000 0.984 52 F HN 0.279 nan 8.300 nan 0.000 0.472 53 Y N 0.767 120.985 120.300 -0.137 0.000 2.293 53 Y HA -0.184 4.365 4.550 -0.002 0.000 0.291 53 Y C 2.604 178.416 175.900 -0.147 0.000 1.137 53 Y CA 1.710 59.748 58.100 -0.104 0.000 1.202 53 Y CB -0.732 37.961 38.460 0.389 0.000 0.990 53 Y HN 0.225 nan 8.280 nan 0.000 0.537 54 Q N -0.462 119.360 119.800 0.037 0.000 2.046 54 Q HA -0.267 4.072 4.340 -0.001 0.000 0.200 54 Q C 2.242 178.116 176.000 -0.210 0.000 0.975 54 Q CA 1.583 57.370 55.803 -0.026 0.000 0.836 54 Q CB -0.220 28.531 28.738 0.022 0.000 0.896 54 Q HN 0.375 nan 8.270 nan 0.000 0.428 55 Q N 0.678 120.313 119.800 -0.274 0.000 2.096 55 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 55 Q C 1.835 177.544 176.000 -0.485 0.000 0.982 55 Q CA 1.851 57.458 55.803 -0.326 0.000 0.850 55 Q CB -0.198 28.359 28.738 -0.302 0.000 0.901 55 Q HN 0.210 nan 8.270 nan 0.000 0.422 56 V N -0.552 118.895 119.914 -0.779 0.000 2.407 56 V HA -0.079 4.040 4.120 -0.001 0.000 0.245 56 V C 1.445 176.877 176.094 -1.104 0.000 1.041 56 V CA 1.651 63.316 62.300 -1.059 0.000 1.040 56 V CB -0.441 30.385 31.823 -1.661 0.000 0.671 56 V HN 0.320 nan 8.190 nan 0.000 0.455 57 F N 0.007 119.533 119.950 -0.707 0.000 2.720 57 F HA 0.514 5.041 4.527 -0.001 0.000 0.301 57 F C 1.872 177.195 175.800 -0.796 0.000 1.103 57 F CA 0.482 57.946 58.000 -0.894 0.000 1.291 57 F CB -0.105 37.934 39.000 -1.602 0.000 1.086 57 F HN 0.229 nan 8.300 nan 0.000 0.592 58 G N 0.473 109.027 108.800 -0.411 0.000 2.148 58 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.254 58 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.254 58 G C 0.139 174.999 174.900 -0.067 0.000 0.981 58 G CA -0.385 44.590 45.100 -0.209 0.000 0.670 58 G HN 0.104 nan 8.290 nan 0.000 0.528 59 F N 1.085 121.079 119.950 0.072 0.000 2.563 59 F HA 0.358 4.885 4.527 -0.001 0.000 0.363 59 F C 1.165 176.997 175.800 0.054 0.000 1.123 59 F CA -0.448 57.592 58.000 0.067 0.000 1.307 59 F CB 0.500 39.556 39.000 0.092 0.000 1.115 59 F HN 0.081 nan 8.300 nan 0.000 0.592 60 Q N 1.821 121.767 119.800 0.244 0.000 2.259 60 Q HA 0.163 4.502 4.340 -0.001 0.000 0.249 60 Q C 0.016 176.097 176.000 0.135 0.000 0.914 60 Q CA -0.460 55.429 55.803 0.144 0.000 0.904 60 Q CB 1.453 30.250 28.738 0.099 0.000 1.213 60 Q HN 0.671 nan 8.270 nan 0.000 0.428 61 E N 1.995 122.264 120.200 0.116 0.000 2.390 61 E HA 0.154 4.504 4.350 -0.001 0.000 0.261 61 E C -0.623 176.035 176.600 0.097 0.000 1.076 61 E CA -0.290 56.177 56.400 0.113 0.000 0.905 61 E CB 0.622 30.381 29.700 0.099 0.000 0.984 61 E HN 0.467 nan 8.360 nan 0.000 0.427 62 I N 4.498 125.136 120.570 0.113 0.000 2.316 62 I HA 0.059 4.228 4.170 -0.001 0.000 0.286 62 I C 0.960 177.149 176.117 0.120 0.000 1.107 62 I CA -0.118 61.252 61.300 0.116 0.000 1.219 62 I CB 0.645 38.739 38.000 0.157 0.000 1.455 62 I HN 0.630 nan 8.210 nan 0.000 0.498 63 E N 2.297 122.550 120.200 0.090 0.000 2.171 63 E HA -0.227 4.122 4.350 -0.001 0.000 0.197 63 E C 2.093 178.741 176.600 0.080 0.000 0.997 63 E CA 1.645 58.093 56.400 0.080 0.000 0.810 63 E CB 0.033 29.768 29.700 0.059 0.000 0.738 63 E HN 0.772 nan 8.360 nan 0.000 0.467 64 S N 0.753 116.499 115.700 0.077 0.000 2.447 64 S HA -0.104 4.365 4.470 -0.001 0.000 0.233 64 S C 1.839 176.481 174.600 0.069 0.000 1.006 64 S CA 0.613 58.851 58.200 0.063 0.000 0.957 64 S CB -0.069 63.163 63.200 0.053 0.000 0.773 64 S HN 0.287 nan 8.310 nan 0.000 0.507 65 I N 0.611 121.249 120.570 0.112 0.000 3.956 65 I HA 0.285 4.454 4.170 -0.001 0.000 0.333 65 I C 0.785 177.022 176.117 0.201 0.000 1.302 65 I CA -0.670 60.700 61.300 0.116 0.000 1.122 65 I CB 0.083 38.180 38.000 0.162 0.000 1.013 65 I HN 0.156 nan 8.210 nan 0.000 0.405 66 R N 1.335 121.942 120.500 0.177 0.000 2.590 66 R HA 0.176 4.515 4.340 -0.001 0.000 0.274 66 R C -0.243 176.142 176.300 0.142 0.000 1.061 66 R CA 0.633 56.842 56.100 0.182 0.000 1.081 66 R CB 0.633 31.002 30.300 0.115 0.000 0.984 66 R HN 0.338 nan 8.270 nan 0.000 0.448 67 S N 2.779 118.577 115.700 0.163 0.000 2.656 67 S HA 0.393 4.862 4.470 -0.001 0.000 0.273 67 S C -2.338 172.324 174.600 0.104 0.000 1.168 67 S CA -1.209 57.056 58.200 0.108 0.000 0.817 67 S CB 1.988 65.240 63.200 0.086 0.000 1.146 67 S HN 0.457 nan 8.310 nan 0.000 0.475 68 P HA 0.027 nan 4.420 nan 0.000 0.217 68 P C 1.027 178.379 177.300 0.085 0.000 1.148 68 P CA 1.286 64.427 63.100 0.068 0.000 0.828 68 P CB -0.201 31.531 31.700 0.053 0.000 0.783 69 I N -7.717 112.919 120.570 0.109 0.000 3.936 69 I HA 0.429 4.599 4.170 -0.001 0.000 0.330 69 I C -0.224 176.014 176.117 0.201 0.000 1.509 69 I CA -0.443 60.934 61.300 0.129 0.000 1.126 69 I CB 0.147 38.214 38.000 0.112 0.000 1.115 69 I HN -0.256 nan 8.210 nan 0.000 0.424 70 F N 1.828 121.785 119.950 0.011 0.000 2.608 70 F HA 0.695 5.221 4.527 -0.001 0.000 0.309 70 F C -1.243 174.590 175.800 0.055 0.000 1.103 70 F CA -0.601 57.401 58.000 0.004 0.000 0.954 70 F CB 1.590 40.548 39.000 -0.070 0.000 1.267 70 F HN -0.130 nan 8.300 nan 0.000 0.444 71 R N 2.879 122.938 120.500 -0.734 0.000 2.574 71 R HA 0.645 4.985 4.340 -0.001 0.000 0.288 71 R C -0.955 174.955 176.300 -0.649 0.000 1.004 71 R CA -0.998 54.883 56.100 -0.365 0.000 0.895 71 R CB 1.676 31.961 30.300 -0.025 0.000 1.191 71 R HN 0.891 nan 8.270 nan 0.000 0.444 72 G N 2.535 111.220 108.800 -0.191 0.000 2.542 72 G HA2 0.668 4.627 3.960 -0.001 0.000 0.311 72 G HA3 0.668 4.627 3.960 -0.001 0.000 0.311 72 G C -0.928 174.043 174.900 0.118 0.000 1.298 72 G CA -0.517 44.606 45.100 0.038 0.000 0.973 72 G HN 0.281 nan 8.290 nan 0.000 0.487 73 L N 1.433 122.689 121.223 0.055 0.000 2.346 73 L HA 0.427 4.766 4.340 -0.001 0.000 0.274 73 L C -0.761 176.035 176.870 -0.125 0.000 1.007 73 L CA -1.085 53.786 54.840 0.052 0.000 0.818 73 L CB 2.402 44.565 42.059 0.174 0.000 1.284 73 L HN 0.390 nan 8.230 nan 0.000 0.424 74 D N 1.072 121.424 120.400 -0.079 0.000 2.313 74 D HA 0.116 4.755 4.640 -0.001 0.000 0.239 74 D C 0.794 176.927 176.300 -0.277 0.000 1.142 74 D CA -0.075 53.829 54.000 -0.160 0.000 0.847 74 D CB 1.755 42.527 40.800 -0.046 0.000 1.082 74 D HN 0.698 nan 8.370 nan 0.000 0.480 75 T N 0.242 114.525 114.554 -0.452 0.000 3.022 75 T HA 0.310 4.659 4.350 -0.001 0.000 0.250 75 T C 1.355 175.936 174.700 -0.198 0.000 1.060 75 T CA 0.633 62.375 62.100 -0.597 0.000 1.013 75 T CB 0.459 68.888 68.868 -0.731 0.000 0.982 75 T HN 0.539 nan 8.240 nan 0.000 0.508 76 G N 1.065 109.776 108.800 -0.148 0.000 2.234 76 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.235 76 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.235 76 G C 0.331 175.173 174.900 -0.097 0.000 0.997 76 G CA 0.401 45.456 45.100 -0.075 0.000 0.623 76 G HN 0.648 nan 8.290 nan 0.000 0.514 77 K N -0.442 119.869 120.400 -0.149 0.000 2.755 77 K HA 0.549 4.868 4.320 -0.001 0.000 0.309 77 K C 0.217 176.696 176.600 -0.202 0.000 0.972 77 K CA -0.096 56.105 56.287 -0.143 0.000 1.092 77 K CB 0.086 32.512 32.500 -0.124 0.000 3.486 77 K HN 0.081 nan 8.250 nan 0.000 1.168 78 S N 1.369 116.942 115.700 -0.213 0.000 2.531 78 S HA 0.121 4.590 4.470 -0.001 0.000 0.279 78 S C 0.031 174.401 174.600 -0.384 0.000 1.305 78 S CA -0.570 57.471 58.200 -0.264 0.000 1.058 78 S CB 0.095 63.174 63.200 -0.202 0.000 0.899 78 S HN 0.323 nan 8.310 nan 0.000 0.493 79 C N 3.684 122.639 119.300 -0.575 0.000 2.595 79 C HA 0.389 4.848 4.460 -0.001 0.000 0.384 79 C C 0.737 175.402 174.990 -0.542 0.000 1.289 79 C CA -0.776 57.814 59.018 -0.714 0.000 2.372 79 C CB -0.768 26.210 27.740 -1.271 0.000 2.593 79 C HN 0.684 nan 8.230 nan 0.000 0.639 80 I N 1.993 122.304 120.570 -0.431 0.000 2.336 80 I HA 0.517 4.686 4.170 -0.001 0.000 0.292 80 I C 0.741 176.579 176.117 -0.464 0.000 0.991 80 I CA 0.377 61.416 61.300 -0.435 0.000 1.227 80 I CB 0.984 38.677 38.000 -0.512 0.000 1.366 80 I HN 0.819 nan 8.210 nan 0.000 0.466 81 G N 5.371 113.912 108.800 -0.432 0.000 2.453 81 G HA2 0.740 4.700 3.960 -0.001 0.000 0.323 81 G HA3 0.740 4.700 3.960 -0.001 0.000 0.323 81 G C -1.347 172.976 174.900 -0.962 0.000 1.198 81 G CA -0.323 44.457 45.100 -0.534 0.000 0.959 81 G HN 0.330 nan 8.290 nan 0.000 0.482 82 F N 0.988 120.621 119.950 -0.529 0.000 2.499 82 F HA 0.421 4.948 4.527 -0.001 0.000 0.333 82 F C 0.098 175.727 175.800 -0.285 0.000 1.138 82 F CA -1.198 56.630 58.000 -0.288 0.000 0.945 82 F CB 2.129 41.019 39.000 -0.183 0.000 1.181 82 F HN 0.173 nan 8.300 nan 0.000 0.435 83 N N 1.902 120.580 118.700 -0.036 0.000 2.400 83 N HA 0.632 5.372 4.740 -0.001 0.000 0.288 83 N C -0.342 175.212 175.510 0.073 0.000 1.024 83 N CA -0.244 52.801 53.050 -0.009 0.000 0.894 83 N CB 2.203 40.516 38.487 -0.290 0.000 1.173 83 N HN 0.731 nan 8.380 nan 0.000 0.487 84 A N 1.633 124.539 122.820 0.143 0.000 2.366 84 A HA 0.081 4.400 4.320 -0.001 0.000 0.250 84 A C 0.836 178.625 177.584 0.341 0.000 1.099 84 A CA 0.145 52.319 52.037 0.228 0.000 0.794 84 A CB 0.048 19.147 19.000 0.165 0.000 1.056 84 A HN 0.778 nan 8.150 nan 0.000 0.499 85 H N -0.193 119.013 119.070 0.227 0.000 2.518 85 H HA -0.069 4.486 4.556 -0.001 0.000 0.292 85 H C 1.580 177.094 175.328 0.310 0.000 1.068 85 H CA 1.809 58.069 56.048 0.353 0.000 1.275 85 H CB -0.078 29.879 29.762 0.326 0.000 1.375 85 H HN 0.814 nan 8.280 nan 0.000 0.563 86 E N 0.069 120.451 120.200 0.303 0.000 2.209 86 E HA -0.099 4.250 4.350 -0.001 0.000 0.196 86 E C 2.258 178.971 176.600 0.188 0.000 0.993 86 E CA 0.895 57.421 56.400 0.209 0.000 0.819 86 E CB -0.201 29.584 29.700 0.142 0.000 0.745 86 E HN 0.510 nan 8.360 nan 0.000 0.477 87 A N -0.273 122.652 122.820 0.174 0.000 2.019 87 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 87 A C 1.586 179.296 177.584 0.210 0.000 1.164 87 A CA 1.141 53.257 52.037 0.131 0.000 0.644 87 A CB -0.631 18.374 19.000 0.008 0.000 0.805 87 A HN 0.276 nan 8.150 nan 0.000 0.449 88 Y N -0.442 120.014 120.300 0.259 0.000 2.089 88 Y HA -0.171 4.378 4.550 -0.002 0.000 0.282 88 Y C 2.563 178.499 175.900 0.061 0.000 1.139 88 Y CA 1.915 60.074 58.100 0.097 0.000 1.123 88 Y CB -0.553 37.879 38.460 -0.048 0.000 0.980 88 Y HN 0.415 nan 8.280 nan 0.000 0.493 89 E N 0.558 120.895 120.200 0.229 0.000 2.110 89 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 89 E C 0.679 177.336 176.600 0.095 0.000 0.988 89 E CA 0.474 56.947 56.400 0.123 0.000 0.804 89 E CB -0.458 29.301 29.700 0.098 0.000 0.745 89 E HN 0.291 nan 8.360 nan 0.000 0.458 93 L N -0.782 120.496 121.223 0.092 0.000 2.959 93 L HA 0.397 4.737 4.340 -0.001 0.000 0.259 93 L C 1.789 178.679 176.870 0.034 0.000 1.185 93 L CA 0.302 55.221 54.840 0.132 0.000 0.998 93 L CB 0.342 42.565 42.059 0.273 0.000 1.337 93 L HN 0.169 nan 8.230 nan 0.000 0.555 94 A N 1.063 123.864 122.820 -0.031 0.000 1.986 94 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 94 A C 2.272 179.702 177.584 -0.257 0.000 1.171 94 A CA 2.086 54.051 52.037 -0.120 0.000 0.640 94 A CB -0.369 18.588 19.000 -0.072 0.000 0.811 94 A HN 0.689 nan 8.150 nan 0.000 0.451 95 Q N -2.017 117.557 119.800 -0.377 0.000 2.364 95 Q HA -0.094 4.245 4.340 -0.001 0.000 0.209 95 Q C 0.470 176.178 176.000 -0.486 0.000 0.977 95 Q CA 1.376 56.883 55.803 -0.493 0.000 0.885 95 Q CB -0.396 27.930 28.738 -0.687 0.000 0.941 95 Q HN 0.598 nan 8.270 nan 0.000 0.464 96 F N 0.983 120.834 119.950 -0.165 0.000 2.668 96 F HA 0.287 4.813 4.527 -0.002 0.000 0.301 96 F C 1.571 177.132 175.800 -0.398 0.000 1.106 96 F CA -0.333 57.552 58.000 -0.192 0.000 1.289 96 F CB 0.422 39.353 39.000 -0.115 0.000 1.006 96 F HN 0.156 nan 8.300 nan 0.000 0.535 97 S N -1.176 114.233 115.700 -0.485 0.000 2.515 97 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 97 S C 0.534 174.853 174.600 -0.468 0.000 0.987 97 S CA 0.238 57.854 58.200 -0.973 0.000 0.936 97 S CB -0.489 62.159 63.200 -0.922 0.000 0.766 97 S HN 0.413 nan 8.310 nan 0.000 0.528 98 E N 3.037 123.106 120.200 -0.217 0.000 2.001 98 E HA 0.269 4.618 4.350 -0.001 0.000 0.279 98 E C -0.315 176.265 176.600 -0.034 0.000 1.045 98 E CA -0.293 56.052 56.400 -0.091 0.000 0.833 98 E CB 0.874 30.542 29.700 -0.053 0.000 1.077 98 E HN 0.550 nan 8.360 nan 0.000 0.397 99 T N -0.110 114.444 114.554 -0.001 0.000 2.925 99 T HA 0.675 5.024 4.350 -0.001 0.000 0.285 99 T C -0.040 174.699 174.700 0.066 0.000 1.021 99 T CA -0.833 61.297 62.100 0.049 0.000 1.042 99 T CB 1.680 70.605 68.868 0.096 0.000 1.037 99 T HN 0.322 nan 8.240 nan 0.000 0.481 100 S N 0.087 115.829 115.700 0.070 0.000 2.552 100 S HA 0.772 5.242 4.470 -0.001 0.000 0.272 100 S C 0.269 174.909 174.600 0.066 0.000 1.150 100 S CA -0.244 57.995 58.200 0.064 0.000 0.849 100 S CB 0.945 64.172 63.200 0.045 0.000 1.113 100 S HN 2.462 nan 8.310 nan 0.000 0.458 101 G N 0.595 109.430 108.800 0.059 0.000 2.752 101 G HA2 0.161 4.120 3.960 -0.001 0.000 0.234 101 G HA3 0.161 4.120 3.960 -0.001 0.000 0.234 101 G C -0.658 174.284 174.900 0.069 0.000 1.367 101 G CA 0.185 45.317 45.100 0.053 0.000 0.879 101 G HN 2.242 nan 8.290 nan 0.000 0.563 102 I N -3.560 117.043 120.570 0.055 0.000 2.647 102 I HA 0.905 5.074 4.170 -0.001 0.000 0.295 102 I C 0.112 176.275 176.117 0.077 0.000 1.078 102 I CA -1.040 60.293 61.300 0.056 0.000 1.048 102 I CB 2.335 40.323 38.000 -0.021 0.000 1.239 102 I HN 0.701 nan 8.210 nan 0.000 0.421 103 K N 3.809 124.306 120.400 0.160 0.000 2.477 103 K HA 0.423 4.742 4.320 -0.001 0.000 0.208 103 K C -0.985 175.777 176.600 0.270 0.000 1.117 103 K CA -0.265 56.129 56.287 0.178 0.000 1.039 103 K CB 0.546 33.145 32.500 0.165 0.000 0.937 103 K HN 0.701 nan 8.250 nan 0.000 0.570 104 F N -0.349 119.639 119.950 0.063 0.000 2.741 104 F HA 0.647 5.173 4.527 -0.002 0.000 0.313 104 F C -2.154 173.702 175.800 0.095 0.000 1.153 104 F CA -1.578 56.460 58.000 0.064 0.000 0.931 104 F CB 0.921 39.958 39.000 0.060 0.000 1.335 104 F HN -0.212 nan 8.300 nan 0.000 0.460 105 L N 0.506 121.706 121.223 -0.038 0.000 2.518 105 L HA 0.739 5.079 4.340 -0.001 0.000 0.257 105 L C -2.173 174.763 176.870 0.111 0.000 0.980 105 L CA -1.165 53.609 54.840 -0.109 0.000 0.837 105 L CB 1.998 44.043 42.059 -0.024 0.000 1.410 105 L HN 0.830 nan 8.230 nan 0.000 0.410 106 L N 2.550 123.856 121.223 0.139 0.000 2.296 106 L HA 0.545 4.885 4.340 -0.001 0.000 0.286 106 L C -0.298 176.507 176.870 -0.108 0.000 1.023 106 L CA -0.405 54.424 54.840 -0.019 0.000 0.812 106 L CB 1.509 43.555 42.059 -0.020 0.000 1.223 106 L HN 0.801 nan 8.230 nan 0.000 0.421 107 N N 3.409 121.962 118.700 -0.245 0.000 2.444 107 N HA 0.354 5.093 4.740 -0.001 0.000 0.262 107 N C -1.601 173.732 175.510 -0.295 0.000 0.974 107 N CA -0.398 52.596 53.050 -0.093 0.000 0.933 107 N CB 0.988 39.523 38.487 0.080 0.000 1.137 107 N HN 0.254 nan 8.380 nan 0.000 0.498 108 F N 1.693 121.722 119.950 0.132 0.000 2.411 108 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 108 F C 0.395 176.232 175.800 0.061 0.000 1.123 108 F CA -0.785 57.232 58.000 0.028 0.000 1.044 108 F CB 1.146 40.064 39.000 -0.137 0.000 1.135 108 F HN 0.229 nan 8.300 nan 0.000 0.461 109 D N 2.758 123.251 120.400 0.156 0.000 2.177 109 D HA 0.505 5.145 4.640 -0.001 0.000 0.247 109 D C -0.476 175.883 176.300 0.100 0.000 1.063 109 D CA -0.029 54.005 54.000 0.055 0.000 0.867 109 D CB 1.949 42.707 40.800 -0.069 0.000 1.168 109 D HN 0.296 nan 8.370 nan 0.000 0.445 110 V N -0.610 119.351 119.914 0.079 0.000 2.960 110 V HA 0.391 4.510 4.120 -0.001 0.000 0.315 110 V C 1.050 177.163 176.094 0.031 0.000 1.087 110 V CA -0.845 61.504 62.300 0.081 0.000 0.982 110 V CB 2.124 34.016 31.823 0.115 0.000 1.039 110 V HN 0.485 nan 8.190 nan 0.000 0.437 111 D N 1.371 121.786 120.400 0.025 0.000 2.218 111 D HA -0.080 4.560 4.640 -0.001 0.000 0.204 111 D C 0.780 177.078 176.300 -0.003 0.000 0.976 111 D CA 1.828 55.830 54.000 0.003 0.000 0.853 111 D CB 0.021 40.824 40.800 0.005 0.000 0.939 111 D HN 0.968 nan 8.370 nan 0.000 0.481 112 T N -4.105 110.457 114.554 0.012 0.000 2.865 112 T HA 0.408 4.757 4.350 -0.001 0.000 0.294 112 T C 0.655 175.372 174.700 0.028 0.000 1.119 112 T CA -0.956 61.144 62.100 0.000 0.000 1.007 112 T CB 2.427 71.289 68.868 -0.010 0.000 1.225 112 T HN -0.198 nan 8.240 nan 0.000 0.515 113 K N 0.151 120.532 120.400 -0.031 0.000 2.097 113 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 113 K C 1.845 178.481 176.600 0.059 0.000 1.050 113 K CA 1.433 57.684 56.287 -0.060 0.000 0.938 113 K CB -0.119 32.092 32.500 -0.482 0.000 0.718 113 K HN 0.584 nan 8.250 nan 0.000 0.442 114 E N 0.920 121.122 120.200 0.003 0.000 2.153 114 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 114 E C 1.847 178.483 176.600 0.059 0.000 0.988 114 E CA 1.241 57.659 56.400 0.030 0.000 0.811 114 E CB -0.255 29.445 29.700 -0.000 0.000 0.746 114 E HN 0.334 nan 8.360 nan 0.000 0.466 115 A N 0.396 123.250 122.820 0.058 0.000 1.969 115 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 115 A C 2.406 180.042 177.584 0.088 0.000 1.169 115 A CA 1.195 53.266 52.037 0.057 0.000 0.635 115 A CB -0.523 18.508 19.000 0.052 0.000 0.810 115 A HN 0.158 nan 8.150 nan 0.000 0.445 116 V N 0.601 120.602 119.914 0.145 0.000 2.307 116 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 116 V C 2.128 178.298 176.094 0.125 0.000 1.045 116 V CA 2.196 64.590 62.300 0.157 0.000 1.024 116 V CB -0.776 31.180 31.823 0.221 0.000 0.651 116 V HN 0.486 nan 8.190 nan 0.000 0.449 117 D N 0.216 120.717 120.400 0.169 0.000 2.149 117 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 117 D C 2.222 178.559 176.300 0.061 0.000 0.990 117 D CA 1.281 55.354 54.000 0.122 0.000 0.839 117 D CB -0.184 40.698 40.800 0.137 0.000 0.948 117 D HN 0.453 nan 8.370 nan 0.000 0.460 118 K N -0.166 120.262 120.400 0.046 0.000 2.103 118 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 118 K C 1.913 178.504 176.600 -0.015 0.000 1.052 118 K CA 0.202 56.495 56.287 0.010 0.000 0.945 118 K CB 0.020 32.521 32.500 0.002 0.000 0.722 118 K HN 0.015 nan 8.250 nan 0.000 0.443 119 L N 0.828 122.045 121.223 -0.011 0.000 2.313 119 L HA -0.062 4.277 4.340 -0.001 0.000 0.214 119 L C 1.824 178.666 176.870 -0.048 0.000 1.119 119 L CA 1.002 55.805 54.840 -0.061 0.000 0.809 119 L CB 0.011 42.038 42.059 -0.053 0.000 0.933 119 L HN -0.112 nan 8.230 nan 0.000 0.449 120 V N 1.520 121.436 119.914 0.003 0.000 2.233 120 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 120 V C -0.203 175.892 176.094 0.002 0.000 1.050 120 V CA 2.412 64.721 62.300 0.016 0.000 1.010 120 V CB -1.846 29.989 31.823 0.020 0.000 0.637 120 V HN 0.389 nan 8.190 nan 0.000 0.444 121 P HA -0.097 nan 4.420 nan 0.000 0.217 121 P C 1.895 179.175 177.300 -0.033 0.000 1.150 121 P CA 1.366 64.458 63.100 -0.013 0.000 0.832 121 P CB -0.097 31.595 31.700 -0.013 0.000 0.787 122 V N 1.096 120.968 119.914 -0.069 0.000 2.287 122 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 122 V C 2.881 178.893 176.094 -0.136 0.000 1.053 122 V CA 2.401 64.629 62.300 -0.120 0.000 1.027 122 V CB -1.713 30.001 31.823 -0.182 0.000 0.646 122 V HN 0.123 nan 8.190 nan 0.000 0.447 123 A N -0.073 122.676 122.820 -0.118 0.000 1.877 123 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 123 A C 2.166 179.833 177.584 0.138 0.000 1.186 123 A CA 1.986 54.003 52.037 -0.034 0.000 0.620 123 A CB -0.554 18.528 19.000 0.136 0.000 0.822 123 A HN 0.517 nan 8.150 nan 0.000 0.443 124 I N -0.120 120.504 120.570 0.089 0.000 2.226 124 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 124 I C 2.924 179.076 176.117 0.058 0.000 1.100 124 I CA 1.108 62.456 61.300 0.080 0.000 1.374 124 I CB -0.414 37.609 38.000 0.038 0.000 1.057 124 I HN 0.350 nan 8.210 nan 0.000 0.413 125 A N 0.775 123.609 122.820 0.023 0.000 1.972 125 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 125 A C 2.407 180.005 177.584 0.023 0.000 1.169 125 A CA 1.707 53.748 52.037 0.007 0.000 0.635 125 A CB -0.640 18.348 19.000 -0.021 0.000 0.810 125 A HN 0.448 nan 8.150 nan 0.000 0.446 126 A N -2.133 120.716 122.820 0.048 0.000 2.206 126 A HA 0.409 4.728 4.320 -0.001 0.000 0.211 126 A C 1.668 179.384 177.584 0.221 0.000 1.158 126 A CA 1.354 53.451 52.037 0.100 0.000 0.761 126 A CB -0.608 18.384 19.000 -0.013 0.000 0.801 126 A HN 1.760 nan 8.150 nan 0.000 0.473 127 G N -2.695 106.196 108.800 0.152 0.000 2.227 127 G HA2 0.222 4.182 3.960 -0.001 0.000 0.168 127 G HA3 0.222 4.182 3.960 -0.001 0.000 0.168 127 G C 0.379 175.264 174.900 -0.025 0.000 1.006 127 G CA 0.047 45.170 45.100 0.038 0.000 0.684 127 G HN 1.336 nan 8.290 nan 0.000 0.489 128 A N 0.003 122.892 122.820 0.115 0.000 2.313 128 A HA 0.764 5.083 4.320 -0.001 0.000 0.261 128 A C 0.441 178.059 177.584 0.057 0.000 1.090 128 A CA 0.950 53.052 52.037 0.108 0.000 0.807 128 A CB 0.574 19.823 19.000 0.414 0.000 1.055 128 A HN 0.705 nan 8.150 nan 0.000 0.492 129 T N 1.503 116.074 114.554 0.028 0.000 2.812 129 T HA 0.430 4.780 4.350 -0.001 0.000 0.282 129 T C -0.552 174.134 174.700 -0.024 0.000 0.990 129 T CA -0.281 61.819 62.100 -0.001 0.000 0.960 129 T CB 0.946 69.807 68.868 -0.012 0.000 0.948 129 T HN 0.533 nan 8.240 nan 0.000 0.438 130 L N 5.143 126.353 121.223 -0.022 0.000 2.360 130 L HA 0.337 4.676 4.340 -0.001 0.000 0.276 130 L C 0.516 177.360 176.870 -0.044 0.000 1.121 130 L CA 0.111 54.928 54.840 -0.039 0.000 0.845 130 L CB -0.014 42.032 42.059 -0.022 0.000 1.143 130 L HN 0.601 nan 8.230 nan 0.000 0.452 131 I N 2.900 123.435 120.570 -0.059 0.000 3.039 131 I HA 0.180 4.349 4.170 -0.001 0.000 0.270 131 I C 0.552 176.637 176.117 -0.054 0.000 1.150 131 I CA 0.595 61.863 61.300 -0.052 0.000 1.448 131 I CB -0.416 37.551 38.000 -0.056 0.000 1.197 131 I HN 0.622 nan 8.210 nan 0.000 0.450 132 K N 1.187 121.559 120.400 -0.047 0.000 2.601 132 K HA 0.595 4.914 4.320 -0.001 0.000 0.249 132 K C -0.664 175.935 176.600 -0.002 0.000 0.966 132 K CA -0.393 55.860 56.287 -0.057 0.000 0.827 132 K CB 2.246 34.689 32.500 -0.094 0.000 1.178 132 K HN 0.040 nan 8.250 nan 0.000 0.437 133 A N 4.641 127.455 122.820 -0.011 0.000 2.448 133 A HA 0.294 4.613 4.320 -0.001 0.000 0.239 133 A C -2.263 175.362 177.584 0.068 0.000 1.080 133 A CA -0.836 51.210 52.037 0.016 0.000 0.779 133 A CB -0.469 18.538 19.000 0.011 0.000 1.026 133 A HN 0.530 nan 8.150 nan 0.000 0.499 134 P HA 0.190 nan 4.420 nan 0.000 0.261 134 P C -0.936 176.298 177.300 -0.111 0.000 1.173 134 P CA 1.266 64.214 63.100 -0.255 0.000 0.760 134 P CB -0.190 31.292 31.700 -0.362 0.000 0.783 135 Y N -0.501 119.563 120.300 -0.392 0.000 2.656 135 Y HA 0.531 5.080 4.550 -0.002 0.000 0.334 135 Y C -0.877 175.001 175.900 -0.038 0.000 1.179 135 Y CA -1.509 56.527 58.100 -0.107 0.000 1.050 135 Y CB 1.279 39.705 38.460 -0.056 0.000 1.308 135 Y HN 0.223 nan 8.280 nan 0.000 0.456 136 E N 2.037 122.264 120.200 0.045 0.000 2.174 136 E HA 0.376 4.725 4.350 -0.001 0.000 0.282 136 E C -0.454 176.049 176.600 -0.161 0.000 0.992 136 E CA -0.615 55.766 56.400 -0.031 0.000 0.803 136 E CB 1.269 31.058 29.700 0.148 0.000 1.090 136 E HN 0.808 nan 8.360 nan 0.000 0.396 137 T N 1.246 115.531 114.554 -0.448 0.000 2.788 137 T HA 0.030 4.379 4.350 -0.001 0.000 0.280 137 T C 1.164 175.548 174.700 -0.527 0.000 0.984 137 T CA -0.152 61.592 62.100 -0.595 0.000 0.972 137 T CB 0.297 68.308 68.868 -1.428 0.000 1.039 137 T HN 0.599 nan 8.240 nan 0.000 0.530 138 Y N 0.025 120.084 120.300 -0.401 0.000 2.421 138 Y HA 0.006 4.555 4.550 -0.001 0.000 0.292 138 Y C 1.586 177.190 175.900 -0.493 0.000 1.136 138 Y CA 0.312 58.230 58.100 -0.304 0.000 1.255 138 Y CB -1.293 37.104 38.460 -0.106 0.000 0.991 138 Y HN 0.735 nan 8.280 nan 0.000 0.552 139 Y N -0.964 118.818 120.300 -0.863 0.000 2.583 139 Y HA 0.399 4.948 4.550 -0.002 0.000 0.294 139 Y C -0.083 175.572 175.900 -0.407 0.000 1.170 139 Y CA -0.919 56.758 58.100 -0.705 0.000 1.265 139 Y CB -1.387 36.510 38.460 -0.937 0.000 1.119 139 Y HN 0.208 nan 8.280 nan 0.000 0.522 140 H N -1.767 117.194 119.070 -0.183 0.000 2.756 140 H HA -0.196 4.359 4.556 -0.002 0.000 0.315 140 H C -1.463 174.023 175.328 0.263 0.000 1.210 140 H CA 0.819 56.884 56.048 0.029 0.000 1.150 140 H CB -1.863 27.968 29.762 0.115 0.000 1.463 140 H HN 0.536 nan 8.280 nan 0.000 0.427 141 W N 0.390 121.553 121.300 -0.227 0.000 2.666 141 W HA 0.412 5.071 4.660 -0.001 0.000 0.334 141 W C -0.022 176.405 176.519 -0.154 0.000 1.051 141 W CA -1.155 56.121 57.345 -0.114 0.000 1.224 141 W CB 0.600 30.025 29.460 -0.057 0.000 1.405 141 W HN 0.168 nan 8.180 nan 0.000 0.513 142 Y N 4.916 125.217 120.300 0.002 0.000 2.385 142 Y HA 0.414 4.963 4.550 -0.002 0.000 0.341 142 Y C 0.006 175.857 175.900 -0.082 0.000 0.965 142 Y CA -0.419 57.627 58.100 -0.090 0.000 1.180 142 Y CB 0.423 38.858 38.460 -0.042 0.000 1.139 142 Y HN 0.524 nan 8.280 nan 0.000 0.502 143 Q N 4.304 123.798 119.800 -0.509 0.000 2.511 143 Q HA 0.938 5.277 4.340 -0.001 0.000 0.289 143 Q C -2.020 173.800 176.000 -0.299 0.000 1.021 143 Q CA -1.468 54.143 55.803 -0.319 0.000 0.785 143 Q CB 2.017 30.693 28.738 -0.103 0.000 1.472 143 Q HN 0.667 nan 8.270 nan 0.000 0.411 144 A N 0.921 123.686 122.820 -0.092 0.000 2.374 144 A HA 0.731 5.051 4.320 -0.001 0.000 0.317 144 A C -1.023 176.570 177.584 0.016 0.000 1.094 144 A CA -0.716 51.315 52.037 -0.010 0.000 0.765 144 A CB 1.991 20.972 19.000 -0.031 0.000 1.268 144 A HN 0.438 nan 8.150 nan 0.000 0.438 145 V N 2.524 122.448 119.914 0.015 0.000 2.417 145 V HA 0.610 4.729 4.120 -0.001 0.000 0.291 145 V C -0.630 175.364 176.094 -0.167 0.000 1.024 145 V CA -0.184 62.086 62.300 -0.050 0.000 0.861 145 V CB 0.731 32.569 31.823 0.026 0.000 0.985 145 V HN 0.769 nan 8.190 nan 0.000 0.436 146 L N 4.953 125.949 121.223 -0.379 0.000 2.322 146 L HA 0.676 5.015 4.340 -0.001 0.000 0.252 146 L C -0.722 175.920 176.870 -0.379 0.000 1.055 146 L CA -0.482 54.099 54.840 -0.432 0.000 0.849 146 L CB 1.868 43.548 42.059 -0.632 0.000 1.446 146 L HN 0.363 nan 8.230 nan 0.000 0.416 147 L N 0.763 121.903 121.223 -0.138 0.000 2.346 147 L HA 0.507 4.846 4.340 -0.001 0.000 0.276 147 L C -0.854 176.121 176.870 0.175 0.000 1.006 147 L CA -0.933 53.930 54.840 0.037 0.000 0.817 147 L CB 1.838 43.903 42.059 0.010 0.000 1.272 147 L HN 0.700 nan 8.230 nan 0.000 0.421 148 D N 2.186 122.741 120.400 0.258 0.000 2.433 148 D HA 0.198 4.837 4.640 -0.001 0.000 0.255 148 D C -2.088 174.020 176.300 -0.320 0.000 1.226 148 D CA -1.890 52.013 54.000 -0.163 0.000 1.015 148 D CB 0.123 40.823 40.800 -0.167 0.000 1.091 148 D HN 0.144 nan 8.370 nan 0.000 0.527 149 P HA -0.117 nan 4.420 nan 0.000 0.220 149 P C 0.202 177.429 177.300 -0.121 0.000 1.144 149 P CA 1.299 64.204 63.100 -0.324 0.000 0.800 149 P CB 0.101 31.582 31.700 -0.364 0.000 0.772 150 E N -1.031 119.139 120.200 -0.050 0.000 2.496 150 E HA 0.188 4.538 4.350 -0.001 0.000 0.202 150 E C -0.153 176.507 176.600 0.099 0.000 1.021 150 E CA -0.240 56.194 56.400 0.057 0.000 1.015 150 E CB -0.058 29.718 29.700 0.126 0.000 1.102 150 E HN 0.083 nan 8.360 nan 0.000 0.452 151 R N 0.045 120.581 120.500 0.060 0.000 3.641 151 R HA -0.185 4.155 4.340 -0.001 0.000 0.286 151 R C -0.811 175.547 176.300 0.096 0.000 1.153 151 R CA 0.449 56.590 56.100 0.069 0.000 0.775 151 R CB -2.522 27.815 30.300 0.061 0.000 1.215 151 R HN 0.253 nan 8.270 nan 0.000 0.474 152 N N -0.326 118.463 118.700 0.148 0.000 2.473 152 N HA 0.401 5.140 4.740 -0.001 0.000 0.291 152 N C -0.197 175.380 175.510 0.111 0.000 1.083 152 N CA -0.672 52.442 53.050 0.105 0.000 0.951 152 N CB 1.710 40.361 38.487 0.274 0.000 1.164 152 N HN -0.116 nan 8.380 nan 0.000 0.480 153 V N 2.662 122.528 119.914 -0.081 0.000 2.583 153 V HA 0.432 4.551 4.120 -0.001 0.000 0.287 153 V C -0.352 175.859 176.094 0.195 0.000 1.051 153 V CA -0.074 62.228 62.300 0.003 0.000 1.010 153 V CB -0.460 31.309 31.823 -0.090 0.000 0.988 153 V HN 0.619 nan 8.190 nan 0.000 0.478 154 F N 2.992 123.055 119.950 0.189 0.000 2.631 154 F HA 0.851 5.377 4.527 -0.001 0.000 0.308 154 F C -0.730 175.268 175.800 0.330 0.000 1.097 154 F CA -1.352 56.855 58.000 0.344 0.000 0.952 154 F CB 1.645 41.062 39.000 0.696 0.000 1.307 154 F HN 0.283 nan 8.300 nan 0.000 0.450 155 R N 2.653 123.428 120.500 0.459 0.000 2.740 155 R HA 0.711 5.051 4.340 -0.001 0.000 0.282 155 R C -1.378 175.237 176.300 0.525 0.000 0.969 155 R CA -1.046 55.230 56.100 0.294 0.000 0.918 155 R CB 2.762 33.193 30.300 0.220 0.000 1.175 155 R HN 0.723 nan 8.270 nan 0.000 0.464 156 I N 2.103 122.897 120.570 0.373 0.000 2.330 156 I HA 0.264 4.433 4.170 -0.001 0.000 0.289 156 I C -0.231 176.020 176.117 0.222 0.000 1.001 156 I CA -0.500 61.045 61.300 0.409 0.000 1.193 156 I CB 1.197 39.403 38.000 0.344 0.000 1.345 156 I HN 0.521 nan 8.210 nan 0.000 0.461 157 N N 6.513 125.337 118.700 0.208 0.000 2.321 157 N HA 0.373 5.112 4.740 -0.001 0.000 0.290 157 N C -1.892 173.638 175.510 0.033 0.000 1.212 157 N CA -0.496 52.617 53.050 0.104 0.000 0.767 157 N CB 2.980 41.542 38.487 0.125 0.000 1.494 157 N HN 0.636 nan 8.380 nan 0.000 0.479 158 N N 1.735 120.432 118.700 -0.004 0.000 2.397 158 N HA 0.170 4.910 4.740 -0.001 0.000 0.291 158 N C -1.220 174.178 175.510 -0.187 0.000 1.065 158 N CA -0.394 52.622 53.050 -0.057 0.000 0.884 158 N CB 1.998 40.528 38.487 0.072 0.000 1.551 158 N HN 0.323 nan 8.380 nan 0.000 0.487 159 V N 2.660 122.357 119.914 -0.361 0.000 2.405 159 V HA 0.377 4.496 4.120 -0.001 0.000 0.264 159 V C 1.040 177.057 176.094 -0.129 0.000 1.048 159 V CA -0.597 61.433 62.300 -0.448 0.000 0.966 159 V CB -0.107 31.394 31.823 -0.537 0.000 1.015 159 V HN 0.468 nan 8.190 nan 0.000 0.477 160 L N 0.000 121.222 121.223 -0.001 0.000 2.949 160 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 160 L CA 0.000 54.854 54.840 0.023 0.000 0.813 160 L CB 0.000 42.101 42.059 0.070 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502