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 3duk_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSVKVSVDD IDGITEVLNV YXNAAESGTG EEXSAAFHKD ATIFGYVGDK DATA SEQUENCE LAFNGPIKDL YDWHNSNGPA KNVQSRITNI DIVGTVAHAR VEAENWTNFK DATA SEQUENCE FSDLFLLLKL DGKWTIVNKV FHLHA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 3 V N 0.313 120.252 119.914 0.041 0.000 3.596 3 V HA 0.610 4.730 4.120 -0.000 0.000 0.289 3 V C 0.819 176.943 176.094 0.048 0.000 1.336 3 V CA 0.721 63.052 62.300 0.052 0.000 1.137 3 V CB -0.967 30.884 31.823 0.045 0.000 0.966 3 V HN 1.079 nan 8.190 nan 0.000 0.428 4 K N 0.832 121.256 120.400 0.040 0.000 2.472 4 K HA 0.488 4.807 4.320 -0.000 0.000 0.280 4 K C -0.015 176.610 176.600 0.041 0.000 1.028 4 K CA 0.500 56.807 56.287 0.034 0.000 1.045 4 K CB -0.149 32.368 32.500 0.028 0.000 0.902 4 K HN 0.472 nan 8.250 nan 0.000 0.478 5 V N 3.197 123.130 119.914 0.032 0.000 2.508 5 V HA 0.290 4.409 4.120 -0.000 0.000 0.281 5 V C 0.828 176.935 176.094 0.022 0.000 1.041 5 V CA -0.013 62.303 62.300 0.027 0.000 1.016 5 V CB 0.466 32.296 31.823 0.011 0.000 0.984 5 V HN 1.022 nan 8.190 nan 0.000 0.478 6 S N 3.541 119.258 115.700 0.028 0.000 2.568 6 S HA 0.512 4.981 4.470 -0.000 0.000 0.302 6 S C 0.590 175.196 174.600 0.011 0.000 1.082 6 S CA -0.773 57.442 58.200 0.026 0.000 1.009 6 S CB 1.825 65.053 63.200 0.046 0.000 1.069 6 S HN 0.228 nan 8.310 nan 0.000 0.500 7 V N 1.391 121.309 119.914 0.006 0.000 2.594 7 V HA -0.145 3.974 4.120 -0.000 0.000 0.253 7 V C 2.332 178.426 176.094 -0.000 0.000 1.069 7 V CA 2.408 64.705 62.300 -0.005 0.000 1.082 7 V CB -1.085 30.736 31.823 -0.002 0.000 0.680 7 V HN 1.066 nan 8.190 nan 0.000 0.469 8 D N 0.214 120.628 120.400 0.022 0.000 2.084 8 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 8 D C 1.848 178.183 176.300 0.057 0.000 0.990 8 D CA 1.606 55.632 54.000 0.043 0.000 0.826 8 D CB -0.111 40.725 40.800 0.061 0.000 0.971 8 D HN 0.347 nan 8.370 nan 0.000 0.453 9 D N -0.417 120.029 120.400 0.075 0.000 2.144 9 D HA -0.094 4.545 4.640 -0.000 0.000 0.199 9 D C 2.253 178.449 176.300 -0.173 0.000 0.984 9 D CA 0.560 54.609 54.000 0.082 0.000 0.834 9 D CB -0.190 40.700 40.800 0.150 0.000 0.955 9 D HN 0.393 nan 8.370 nan 0.000 0.465 10 I N 1.051 121.542 120.570 -0.131 0.000 2.286 10 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 10 I C 1.643 177.662 176.117 -0.164 0.000 1.115 10 I CA 1.064 62.260 61.300 -0.174 0.000 1.392 10 I CB -0.125 37.813 38.000 -0.103 0.000 1.065 10 I HN -0.146 nan 8.210 nan 0.000 0.418 11 D N 0.800 121.142 120.400 -0.095 0.000 2.234 11 D HA -0.064 4.575 4.640 -0.000 0.000 0.205 11 D C 2.216 178.476 176.300 -0.066 0.000 0.962 11 D CA 1.207 55.166 54.000 -0.067 0.000 0.855 11 D CB -0.369 40.416 40.800 -0.027 0.000 0.951 11 D HN 0.361 nan 8.370 nan 0.000 0.500 12 G N 0.639 109.405 108.800 -0.057 0.000 2.394 12 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 12 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 12 G C 1.727 176.562 174.900 -0.108 0.000 1.165 12 G CA 0.155 45.270 45.100 0.025 0.000 0.784 12 G HN 0.247 nan 8.290 nan 0.000 0.535 13 I N 0.765 121.094 120.570 -0.402 0.000 2.286 13 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 13 I C 2.913 178.871 176.117 -0.266 0.000 1.104 13 I CA 1.241 62.271 61.300 -0.451 0.000 1.397 13 I CB -0.403 37.178 38.000 -0.697 0.000 1.072 13 I HN 0.057 nan 8.210 nan 0.000 0.417 14 T N -0.062 114.366 114.554 -0.211 0.000 2.803 14 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 14 T C 1.792 176.431 174.700 -0.103 0.000 1.052 14 T CA 1.485 63.499 62.100 -0.142 0.000 1.136 14 T CB -0.225 68.580 68.868 -0.105 0.000 0.864 14 T HN 0.429 nan 8.240 nan 0.000 0.467 15 E N 0.145 120.295 120.200 -0.083 0.000 2.106 15 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 15 E C 2.211 178.782 176.600 -0.047 0.000 0.984 15 E CA 0.784 57.157 56.400 -0.045 0.000 0.806 15 E CB -0.080 29.611 29.700 -0.015 0.000 0.750 15 E HN 0.300 nan 8.360 nan 0.000 0.458 16 V N 0.608 120.481 119.914 -0.069 0.000 2.591 16 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 16 V C 1.996 178.006 176.094 -0.140 0.000 1.053 16 V CA 0.939 63.189 62.300 -0.084 0.000 1.068 16 V CB -0.115 31.661 31.823 -0.078 0.000 0.689 16 V HN 0.300 nan 8.190 nan 0.000 0.462 17 L N 0.358 121.471 121.223 -0.183 0.000 2.217 17 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 17 L C 2.297 179.145 176.870 -0.038 0.000 1.107 17 L CA 1.098 55.820 54.840 -0.197 0.000 0.783 17 L CB -0.686 41.222 42.059 -0.252 0.000 0.919 17 L HN 0.356 nan 8.230 nan 0.000 0.442 18 N N -0.260 118.415 118.700 -0.042 0.000 2.270 18 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 18 N C 1.890 177.398 175.510 -0.003 0.000 1.016 18 N CA 0.921 53.960 53.050 -0.018 0.000 0.870 18 N CB -0.169 38.302 38.487 -0.027 0.000 0.979 18 N HN 0.094 nan 8.380 nan 0.000 0.431 19 V N 0.625 120.542 119.914 0.006 0.000 2.358 19 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 19 V C 1.338 177.473 176.094 0.069 0.000 1.047 19 V CA 1.005 63.322 62.300 0.027 0.000 1.035 19 V CB -0.606 31.235 31.823 0.030 0.000 0.658 19 V HN 0.293 nan 8.190 nan 0.000 0.452 23 A N 1.178 123.929 122.820 -0.115 0.000 1.929 23 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 23 A C 2.216 179.733 177.584 -0.113 0.000 1.176 23 A CA 2.073 54.069 52.037 -0.069 0.000 0.628 23 A CB -0.558 18.419 19.000 -0.039 0.000 0.816 23 A HN 0.299 nan 8.150 nan 0.000 0.444 24 A N -0.251 122.331 122.820 -0.396 0.000 1.940 24 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 24 A C 2.050 179.404 177.584 -0.383 0.000 1.176 24 A CA 1.867 53.539 52.037 -0.607 0.000 0.631 24 A CB -0.395 17.910 19.000 -1.159 0.000 0.814 24 A HN 0.686 nan 8.150 nan 0.000 0.446 25 E N -1.248 118.774 120.200 -0.296 0.000 2.140 25 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 25 E C 0.991 177.515 176.600 -0.126 0.000 0.973 25 E CA 1.091 57.357 56.400 -0.224 0.000 0.829 25 E CB 0.262 29.854 29.700 -0.180 0.000 0.781 25 E HN 0.500 nan 8.360 nan 0.000 0.466 26 S N -0.753 114.900 115.700 -0.078 0.000 2.817 26 S HA 0.318 4.788 4.470 -0.000 0.000 0.262 26 S C 0.159 174.747 174.600 -0.019 0.000 1.051 26 S CA -0.117 58.052 58.200 -0.052 0.000 1.185 26 S CB 1.680 64.850 63.200 -0.049 0.000 1.152 26 S HN 0.290 nan 8.310 nan 0.000 0.653 27 G N 1.651 110.472 108.800 0.036 0.000 2.735 27 G HA2 0.605 4.565 3.960 -0.000 0.000 0.301 27 G HA3 0.605 4.565 3.960 -0.000 0.000 0.301 27 G C -0.203 174.778 174.900 0.135 0.000 1.279 27 G CA -0.391 44.752 45.100 0.072 0.000 1.019 27 G HN 0.213 nan 8.290 nan 0.000 0.497 28 T N -3.186 111.437 114.554 0.116 0.000 2.884 28 T HA 0.503 4.852 4.350 -0.000 0.000 0.277 28 T C 1.638 176.516 174.700 0.297 0.000 0.976 28 T CA 0.424 62.607 62.100 0.138 0.000 0.956 28 T CB 1.316 70.217 68.868 0.055 0.000 1.113 28 T HN 0.788 nan 8.240 nan 0.000 0.554 29 G N -0.341 108.638 108.800 0.299 0.000 2.448 29 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 29 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 29 G C 1.209 176.103 174.900 -0.010 0.000 1.135 29 G CA 0.376 45.661 45.100 0.309 0.000 0.784 29 G HN 0.763 nan 8.290 nan 0.000 0.543 30 E N 0.616 120.794 120.200 -0.037 0.000 2.072 30 E HA 0.055 4.404 4.350 -0.000 0.000 0.191 30 E C 1.455 177.991 176.600 -0.107 0.000 0.985 30 E CA 0.394 56.711 56.400 -0.138 0.000 0.801 30 E CB 0.044 29.707 29.700 -0.060 0.000 0.750 30 E HN 0.573 nan 8.360 nan 0.000 0.452 34 A N 1.483 124.365 122.820 0.103 0.000 2.121 34 A HA 0.667 4.987 4.320 -0.000 0.000 0.218 34 A C 2.051 179.705 177.584 0.117 0.000 1.154 34 A CA 1.322 53.410 52.037 0.085 0.000 0.679 34 A CB -0.808 18.219 19.000 0.045 0.000 0.795 34 A HN 1.363 nan 8.150 nan 0.000 0.458 35 A N -1.661 121.275 122.820 0.193 0.000 2.308 35 A HA 0.547 4.867 4.320 -0.000 0.000 0.217 35 A C 0.136 177.622 177.584 -0.164 0.000 1.216 35 A CA -0.074 51.959 52.037 -0.008 0.000 0.864 35 A CB -0.069 18.879 19.000 -0.086 0.000 0.902 35 A HN 0.298 nan 8.150 nan 0.000 0.499 36 F N -0.935 119.102 119.950 0.145 0.000 2.538 36 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 36 F C 0.714 176.624 175.800 0.183 0.000 1.066 36 F CA -1.131 56.987 58.000 0.196 0.000 0.946 36 F CB 0.788 39.968 39.000 0.299 0.000 1.199 36 F HN 0.153 nan 8.300 nan 0.000 0.473 37 H N 1.658 120.897 119.070 0.281 0.000 2.771 37 H HA 0.135 4.691 4.556 -0.000 0.000 0.364 37 H C 1.010 176.463 175.328 0.208 0.000 1.133 37 H CA 0.774 56.936 56.048 0.190 0.000 1.423 37 H CB 1.393 31.244 29.762 0.148 0.000 1.425 37 H HN 0.814 nan 8.280 nan 0.000 0.606 38 K N 2.996 123.351 120.400 -0.074 0.000 2.152 38 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 38 K C 0.777 177.518 176.600 0.235 0.000 1.048 38 K CA 1.949 58.276 56.287 0.067 0.000 0.933 38 K CB 0.034 32.498 32.500 -0.060 0.000 0.721 38 K HN 0.669 nan 8.250 nan 0.000 0.447 39 D N -0.412 120.277 120.400 0.482 0.000 2.643 39 D HA 0.367 5.006 4.640 -0.000 0.000 0.244 39 D C -0.095 176.352 176.300 0.246 0.000 1.257 39 D CA 0.128 54.319 54.000 0.318 0.000 0.831 39 D CB 0.166 41.128 40.800 0.271 0.000 1.043 39 D HN 0.545 nan 8.370 nan 0.000 0.488 40 A N 0.741 123.734 122.820 0.288 0.000 2.366 40 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 40 A C 0.865 178.526 177.584 0.128 0.000 1.084 40 A CA -0.107 52.078 52.037 0.247 0.000 0.794 40 A CB 0.418 19.671 19.000 0.421 0.000 1.034 40 A HN 0.195 nan 8.150 nan 0.000 0.491 41 T N -1.409 113.213 114.554 0.113 0.000 2.916 41 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 41 T C -0.551 174.140 174.700 -0.015 0.000 1.064 41 T CA -0.543 61.566 62.100 0.016 0.000 1.011 41 T CB 1.310 70.232 68.868 0.091 0.000 1.152 41 T HN 1.078 nan 8.240 nan 0.000 0.510 42 I N 0.963 121.424 120.570 -0.183 0.000 2.649 42 I HA 0.632 4.801 4.170 -0.000 0.000 0.289 42 I C -2.127 173.792 176.117 -0.329 0.000 1.222 42 I CA -1.165 60.038 61.300 -0.162 0.000 1.046 42 I CB 1.290 39.157 38.000 -0.223 0.000 1.272 42 I HN 0.717 nan 8.210 nan 0.000 0.425 43 F N 5.324 125.220 119.950 -0.090 0.000 2.540 43 F HA 0.905 5.432 4.527 -0.000 0.000 0.317 43 F C 0.461 176.037 175.800 -0.374 0.000 1.104 43 F CA -0.541 57.365 58.000 -0.157 0.000 0.913 43 F CB 2.380 41.278 39.000 -0.171 0.000 1.170 43 F HN 0.493 nan 8.300 nan 0.000 0.450 44 G N 1.454 110.055 108.800 -0.332 0.000 2.556 44 G HA2 0.421 4.381 3.960 -0.000 0.000 0.294 44 G HA3 0.421 4.381 3.960 -0.000 0.000 0.294 44 G C -2.553 172.020 174.900 -0.546 0.000 1.516 44 G CA -0.708 43.785 45.100 -1.011 0.000 0.824 44 G HN 0.321 nan 8.290 nan 0.000 0.535 45 Y N -0.057 119.983 120.300 -0.434 0.000 2.361 45 Y HA 0.563 5.112 4.550 -0.001 0.000 0.332 45 Y C 0.366 176.226 175.900 -0.066 0.000 1.101 45 Y CA -0.537 57.467 58.100 -0.160 0.000 1.137 45 Y CB 2.457 40.836 38.460 -0.135 0.000 1.207 45 Y HN 0.318 nan 8.280 nan 0.000 0.463 46 V N 4.156 124.176 119.914 0.177 0.000 2.305 46 V HA 0.582 4.702 4.120 -0.000 0.000 0.275 46 V C 0.516 176.656 176.094 0.076 0.000 1.020 46 V CA 0.003 62.362 62.300 0.099 0.000 0.811 46 V CB 0.329 32.190 31.823 0.064 0.000 1.031 46 V HN 1.126 nan 8.190 nan 0.000 0.439 47 G N 5.059 113.879 108.800 0.033 0.000 2.523 47 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.271 47 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.271 47 G C 0.302 175.200 174.900 -0.005 0.000 1.146 47 G CA 0.552 45.656 45.100 0.006 0.000 0.961 47 G HN 0.567 nan 8.290 nan 0.000 0.549 48 D N 2.143 122.551 120.400 0.012 0.000 2.360 48 D HA 0.446 5.085 4.640 -0.000 0.000 0.210 48 D C 1.471 177.862 176.300 0.152 0.000 1.047 48 D CA 1.435 55.434 54.000 -0.001 0.000 0.854 48 D CB 0.177 40.969 40.800 -0.013 0.000 0.936 48 D HN 0.863 nan 8.370 nan 0.000 0.514 49 K N 0.846 121.352 120.400 0.178 0.000 2.183 49 K HA 0.371 4.690 4.320 -0.000 0.000 0.274 49 K C -0.181 176.512 176.600 0.156 0.000 1.009 49 K CA -0.696 55.680 56.287 0.149 0.000 0.888 49 K CB 0.560 33.088 32.500 0.047 0.000 1.078 49 K HN 0.019 nan 8.250 nan 0.000 0.459 50 L N 3.461 124.671 121.223 -0.022 0.000 2.384 50 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 50 L C 1.714 178.450 176.870 -0.224 0.000 1.266 50 L CA 0.351 54.978 54.840 -0.354 0.000 1.162 50 L CB -0.244 41.561 42.059 -0.422 0.000 1.375 50 L HN 0.826 nan 8.230 nan 0.000 0.420 51 A N 3.578 126.285 122.820 -0.188 0.000 2.019 51 A HA -0.037 4.282 4.320 -0.000 0.000 0.219 51 A C 0.556 177.772 177.584 -0.613 0.000 1.164 51 A CA 1.016 52.842 52.037 -0.351 0.000 0.644 51 A CB -0.487 18.296 19.000 -0.361 0.000 0.805 51 A HN 0.490 nan 8.150 nan 0.000 0.449 52 F N 0.253 120.080 119.950 -0.205 0.000 2.460 52 F HA 0.375 4.902 4.527 -0.001 0.000 0.341 52 F C 0.245 175.822 175.800 -0.372 0.000 1.130 52 F CA -1.020 56.828 58.000 -0.253 0.000 0.962 52 F CB 1.421 40.323 39.000 -0.164 0.000 1.171 52 F HN 0.260 nan 8.300 nan 0.000 0.436 53 N N 1.026 119.534 118.700 -0.321 0.000 2.451 53 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 53 N C 0.489 175.539 175.510 -0.767 0.000 1.410 53 N CA 0.050 52.836 53.050 -0.440 0.000 0.884 53 N CB 1.039 39.435 38.487 -0.150 0.000 1.332 53 N HN 0.735 nan 8.380 nan 0.000 0.498 54 G N 0.125 108.284 108.800 -1.068 0.000 3.145 54 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.195 54 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.195 54 G C -2.637 172.039 174.900 -0.374 0.000 2.278 54 G CA -0.551 44.078 45.100 -0.784 0.000 1.441 54 G HN 0.317 nan 8.290 nan 0.000 0.452 55 P HA 0.323 nan 4.420 nan 0.000 0.262 55 P C 0.660 177.860 177.300 -0.168 0.000 1.199 55 P CA 0.003 63.019 63.100 -0.141 0.000 0.763 55 P CB 0.808 32.446 31.700 -0.103 0.000 0.790 56 I N 4.251 124.709 120.570 -0.187 0.000 3.176 56 I HA -0.128 4.042 4.170 -0.000 0.000 0.275 56 I C 1.859 177.622 176.117 -0.590 0.000 1.298 56 I CA 1.222 62.290 61.300 -0.387 0.000 1.445 56 I CB -0.472 37.321 38.000 -0.344 0.000 1.075 56 I HN 0.245 nan 8.210 nan 0.000 0.482 57 K N 0.290 120.545 120.400 -0.242 0.000 2.148 57 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 57 K C 1.364 177.919 176.600 -0.073 0.000 1.050 57 K CA 1.534 57.770 56.287 -0.084 0.000 0.942 57 K CB -0.068 32.453 32.500 0.034 0.000 0.724 57 K HN 0.282 nan 8.250 nan 0.000 0.446 58 D N 1.118 121.476 120.400 -0.070 0.000 2.218 58 D HA -0.160 4.479 4.640 -0.000 0.000 0.204 58 D C 1.794 178.211 176.300 0.195 0.000 0.976 58 D CA 0.594 54.610 54.000 0.027 0.000 0.853 58 D CB -0.046 40.725 40.800 -0.048 0.000 0.939 58 D HN 0.183 nan 8.370 nan 0.000 0.481 59 L N 0.118 121.344 121.223 0.004 0.000 2.005 59 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 59 L C 1.902 178.870 176.870 0.163 0.000 1.072 59 L CA 1.624 56.452 54.840 -0.020 0.000 0.744 59 L CB -0.859 40.921 42.059 -0.465 0.000 0.895 59 L HN -0.041 nan 8.230 nan 0.000 0.433 60 Y N -0.204 120.189 120.300 0.155 0.000 2.293 60 Y HA -0.135 4.415 4.550 -0.001 0.000 0.291 60 Y C 2.434 178.457 175.900 0.206 0.000 1.137 60 Y CA 0.836 59.037 58.100 0.169 0.000 1.202 60 Y CB -1.148 37.362 38.460 0.084 0.000 0.990 60 Y HN 0.278 nan 8.280 nan 0.000 0.537 61 D N -1.284 119.302 120.400 0.309 0.000 2.123 61 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 61 D C 1.933 178.385 176.300 0.255 0.000 0.976 61 D CA 1.006 55.143 54.000 0.228 0.000 0.831 61 D CB -0.724 40.172 40.800 0.160 0.000 0.974 61 D HN 0.507 nan 8.370 nan 0.000 0.469 62 W N 0.782 122.175 121.300 0.154 0.000 2.436 62 W HA -0.153 4.508 4.660 0.000 0.000 0.284 62 W C 2.233 178.888 176.519 0.227 0.000 1.225 62 W CA 1.219 58.666 57.345 0.170 0.000 1.271 62 W CB -0.277 29.318 29.460 0.226 0.000 1.114 62 W HN 0.067 nan 8.180 nan 0.000 0.559 63 H N 0.135 119.343 119.070 0.229 0.000 2.462 63 H HA -0.049 4.507 4.556 -0.000 0.000 0.292 63 H C 1.879 177.172 175.328 -0.059 0.000 1.049 63 H CA 2.012 58.080 56.048 0.034 0.000 1.334 63 H CB -0.369 29.582 29.762 0.315 0.000 1.404 63 H HN 0.026 nan 8.280 nan 0.000 0.544 64 N N -0.598 118.100 118.700 -0.004 0.000 2.207 64 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 64 N C 1.915 177.346 175.510 -0.132 0.000 1.020 64 N CA 1.273 54.282 53.050 -0.068 0.000 0.858 64 N CB -0.137 38.370 38.487 0.033 0.000 0.991 64 N HN 0.242 nan 8.380 nan 0.000 0.427 65 S N 0.895 116.517 115.700 -0.129 0.000 2.357 65 S HA -0.078 4.392 4.470 -0.000 0.000 0.221 65 S C 1.732 176.202 174.600 -0.217 0.000 1.031 65 S CA 0.899 59.019 58.200 -0.134 0.000 0.982 65 S CB -0.309 62.840 63.200 -0.085 0.000 0.853 65 S HN 0.380 nan 8.310 nan 0.000 0.458 66 N N 0.725 119.180 118.700 -0.408 0.000 2.331 66 N HA 0.106 4.845 4.740 -0.000 0.000 0.180 66 N C 0.702 176.032 175.510 -0.300 0.000 1.019 66 N CA 0.973 53.768 53.050 -0.425 0.000 0.881 66 N CB -0.211 37.736 38.487 -0.901 0.000 0.972 66 N HN 0.450 nan 8.380 nan 0.000 0.435 67 G N -0.775 107.806 108.800 -0.365 0.000 2.829 67 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.628 67 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.628 67 G C -2.636 172.039 174.900 -0.374 0.000 1.412 67 G CA -0.578 44.324 45.100 -0.329 0.000 0.864 67 G HN 0.210 nan 8.290 nan 0.000 0.544 68 P HA 0.449 nan 4.420 nan 0.000 0.268 68 P C 0.031 177.242 177.300 -0.148 0.000 1.205 68 P CA 0.754 63.722 63.100 -0.219 0.000 0.771 68 P CB 0.900 32.513 31.700 -0.146 0.000 0.858 69 A N 2.572 125.279 122.820 -0.188 0.000 2.798 69 A HA 0.433 4.753 4.320 -0.000 0.000 0.316 69 A C 1.594 179.083 177.584 -0.158 0.000 1.506 69 A CA -0.193 51.738 52.037 -0.176 0.000 1.162 69 A CB -0.846 17.925 19.000 -0.380 0.000 1.138 69 A HN 0.474 nan 8.150 nan 0.000 0.532 70 K N 1.539 121.880 120.400 -0.099 0.000 2.209 70 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 70 K C 0.948 177.509 176.600 -0.065 0.000 1.048 70 K CA 2.008 58.247 56.287 -0.081 0.000 0.940 70 K CB -0.853 31.611 32.500 -0.061 0.000 0.729 70 K HN 0.848 nan 8.250 nan 0.000 0.451 71 N N -0.314 118.356 118.700 -0.050 0.000 2.230 71 N HA 0.143 4.883 4.740 -0.000 0.000 0.202 71 N C -0.241 175.261 175.510 -0.013 0.000 1.119 71 N CA -0.246 52.788 53.050 -0.027 0.000 0.851 71 N CB 1.092 39.571 38.487 -0.013 0.000 0.990 71 N HN 0.212 nan 8.380 nan 0.000 0.497 72 V N 1.665 121.553 119.914 -0.043 0.000 2.637 72 V HA 0.050 4.170 4.120 -0.000 0.000 0.296 72 V C -0.644 175.446 176.094 -0.007 0.000 1.046 72 V CA 0.167 62.456 62.300 -0.017 0.000 1.066 72 V CB 1.108 32.840 31.823 -0.153 0.000 0.968 72 V HN 0.188 nan 8.190 nan 0.000 0.483 73 Q N 4.933 124.763 119.800 0.050 0.000 2.341 73 Q HA 0.486 4.826 4.340 -0.000 0.000 0.268 73 Q C -0.713 175.342 176.000 0.093 0.000 1.013 73 Q CA -0.238 55.594 55.803 0.049 0.000 0.798 73 Q CB 1.890 30.656 28.738 0.047 0.000 1.253 73 Q HN 0.902 nan 8.270 nan 0.000 0.457 74 S N 2.789 118.536 115.700 0.078 0.000 2.536 74 S HA 0.822 5.292 4.470 -0.000 0.000 0.298 74 S C -0.368 174.292 174.600 0.099 0.000 1.083 74 S CA -1.072 57.205 58.200 0.128 0.000 0.995 74 S CB 2.306 65.598 63.200 0.153 0.000 1.058 74 S HN 0.356 nan 8.310 nan 0.000 0.488 75 R N 1.107 121.679 120.500 0.120 0.000 2.621 75 R HA 0.461 4.801 4.340 -0.000 0.000 0.284 75 R C -1.115 175.242 176.300 0.095 0.000 0.998 75 R CA -0.571 55.580 56.100 0.085 0.000 0.895 75 R CB 1.479 31.821 30.300 0.070 0.000 1.195 75 R HN 0.733 nan 8.270 nan 0.000 0.450 76 I N 2.115 122.720 120.570 0.058 0.000 2.471 76 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 76 I C 1.512 177.650 176.117 0.034 0.000 1.079 76 I CA 0.284 61.608 61.300 0.040 0.000 1.398 76 I CB 1.118 39.112 38.000 -0.011 0.000 1.403 76 I HN 0.728 nan 8.210 nan 0.000 0.530 77 T N 0.626 115.207 114.554 0.045 0.000 2.985 77 T HA 0.202 4.552 4.350 -0.000 0.000 0.254 77 T C 0.374 175.090 174.700 0.027 0.000 1.021 77 T CA -0.220 61.906 62.100 0.043 0.000 0.957 77 T CB 0.066 68.974 68.868 0.067 0.000 1.047 77 T HN 0.500 nan 8.240 nan 0.000 0.511 78 N N 0.090 118.792 118.700 0.004 0.000 2.371 78 N HA 0.517 5.256 4.740 -0.000 0.000 0.280 78 N C -2.163 173.298 175.510 -0.082 0.000 1.084 78 N CA -0.727 52.315 53.050 -0.012 0.000 0.892 78 N CB 1.753 40.264 38.487 0.041 0.000 1.653 78 N HN 0.265 nan 8.380 nan 0.000 0.480 79 I N 1.642 122.169 120.570 -0.072 0.000 2.517 79 I HA 0.221 4.391 4.170 -0.000 0.000 0.280 79 I C -1.134 174.944 176.117 -0.064 0.000 1.061 79 I CA -0.625 60.603 61.300 -0.120 0.000 1.091 79 I CB 1.691 39.596 38.000 -0.157 0.000 1.205 79 I HN 0.407 nan 8.210 nan 0.000 0.459 80 D N 7.607 127.999 120.400 -0.014 0.000 2.427 80 D HA 0.516 5.156 4.640 -0.000 0.000 0.226 80 D C -0.544 175.766 176.300 0.016 0.000 1.076 80 D CA -0.074 53.948 54.000 0.036 0.000 0.849 80 D CB 0.888 41.762 40.800 0.124 0.000 1.052 80 D HN 0.296 nan 8.370 nan 0.000 0.515 81 I N 2.733 123.297 120.570 -0.011 0.000 2.437 81 I HA 0.404 4.574 4.170 -0.000 0.000 0.298 81 I C -0.209 175.955 176.117 0.078 0.000 0.984 81 I CA -1.194 60.112 61.300 0.009 0.000 1.214 81 I CB 2.163 40.132 38.000 -0.050 0.000 1.365 81 I HN 0.107 nan 8.210 nan 0.000 0.469 82 V N 5.927 125.925 119.914 0.139 0.000 2.670 82 V HA 0.548 4.668 4.120 -0.000 0.000 0.258 82 V C 0.392 176.571 176.094 0.142 0.000 0.906 82 V CA 0.804 63.174 62.300 0.118 0.000 0.887 82 V CB -0.015 31.859 31.823 0.085 0.000 1.059 82 V HN 1.150 nan 8.190 nan 0.000 0.484 83 G N 4.722 113.617 108.800 0.159 0.000 4.886 83 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.305 83 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.305 83 G C 0.999 175.974 174.900 0.124 0.000 1.483 83 G CA 1.060 46.234 45.100 0.123 0.000 1.029 83 G HN 1.779 nan 8.290 nan 0.000 0.746 84 T N -1.159 113.435 114.554 0.066 0.000 3.040 84 T HA 0.594 4.944 4.350 -0.000 0.000 0.266 84 T C 0.661 175.330 174.700 -0.053 0.000 1.005 84 T CA 1.238 63.281 62.100 -0.094 0.000 0.906 84 T CB 0.351 69.162 68.868 -0.095 0.000 1.082 84 T HN 2.033 nan 8.240 nan 0.000 0.531 85 V N -1.922 118.109 119.914 0.195 0.000 3.141 85 V HA 1.047 5.167 4.120 -0.000 0.000 0.312 85 V C -0.873 175.479 176.094 0.431 0.000 1.157 85 V CA -1.188 61.294 62.300 0.304 0.000 1.041 85 V CB 1.332 33.251 31.823 0.159 0.000 1.071 85 V HN 0.584 nan 8.190 nan 0.000 0.441 86 A N 0.605 123.633 122.820 0.347 0.000 2.610 86 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 86 A C -1.511 176.168 177.584 0.158 0.000 1.086 86 A CA -0.416 51.715 52.037 0.158 0.000 0.677 86 A CB 1.569 20.490 19.000 -0.132 0.000 1.278 86 A HN 1.867 nan 8.150 nan 0.000 0.414 87 H N 0.150 119.233 119.070 0.023 0.000 2.621 87 H HA 0.871 5.427 4.556 -0.000 0.000 0.360 87 H C -0.533 174.810 175.328 0.024 0.000 1.163 87 H CA 0.049 56.123 56.048 0.043 0.000 1.194 87 H CB 1.818 31.603 29.762 0.039 0.000 1.649 87 H HN 1.365 nan 8.280 nan 0.000 0.532 88 A N 4.114 126.457 122.820 -0.795 0.000 2.547 88 A HA 0.575 4.895 4.320 -0.000 0.000 0.297 88 A C -1.254 176.096 177.584 -0.390 0.000 1.056 88 A CA -0.843 50.883 52.037 -0.519 0.000 0.688 88 A CB 1.483 20.341 19.000 -0.237 0.000 1.282 88 A HN 0.796 nan 8.150 nan 0.000 0.400 89 R N 1.045 121.441 120.500 -0.174 0.000 2.637 89 R HA 0.787 5.127 4.340 -0.000 0.000 0.291 89 R C -1.846 174.548 176.300 0.157 0.000 0.963 89 R CA -0.383 55.749 56.100 0.055 0.000 0.901 89 R CB 1.901 32.253 30.300 0.087 0.000 1.160 89 R HN 0.568 nan 8.270 nan 0.000 0.457 90 V N 3.587 123.658 119.914 0.262 0.000 2.686 90 V HA 0.332 4.451 4.120 -0.000 0.000 0.306 90 V C -0.962 175.308 176.094 0.293 0.000 1.065 90 V CA -0.915 61.562 62.300 0.294 0.000 0.894 90 V CB 2.002 34.097 31.823 0.454 0.000 1.004 90 V HN 0.770 nan 8.190 nan 0.000 0.424 91 E N 3.132 123.480 120.200 0.246 0.000 2.156 91 E HA 0.743 5.092 4.350 -0.000 0.000 0.279 91 E C -0.317 176.453 176.600 0.284 0.000 0.965 91 E CA -0.359 56.192 56.400 0.252 0.000 0.789 91 E CB 2.407 32.209 29.700 0.170 0.000 1.098 91 E HN 0.788 nan 8.360 nan 0.000 0.397 92 A N 3.331 126.376 122.820 0.375 0.000 2.342 92 A HA 0.596 4.916 4.320 -0.000 0.000 0.323 92 A C -0.383 177.415 177.584 0.358 0.000 1.125 92 A CA -0.634 51.662 52.037 0.432 0.000 0.785 92 A CB 1.233 20.677 19.000 0.739 0.000 1.221 92 A HN 0.569 nan 8.150 nan 0.000 0.463 93 E N 0.987 121.351 120.200 0.273 0.000 2.317 93 E HA 0.314 4.663 4.350 -0.000 0.000 0.270 93 E C -0.678 176.042 176.600 0.200 0.000 0.885 93 E CA -1.054 55.460 56.400 0.190 0.000 0.760 93 E CB 1.463 31.224 29.700 0.102 0.000 1.227 93 E HN 0.705 nan 8.360 nan 0.000 0.434 94 N N 1.773 120.572 118.700 0.166 0.000 2.721 94 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 94 N C -1.163 174.484 175.510 0.229 0.000 1.072 94 N CA 0.312 53.443 53.050 0.133 0.000 0.710 94 N CB -0.541 37.986 38.487 0.066 0.000 0.993 94 N HN 0.570 nan 8.380 nan 0.000 0.547 95 W N 2.224 123.629 121.300 0.175 0.000 2.429 95 W HA 0.259 4.919 4.660 -0.001 0.000 0.431 95 W C 0.416 177.059 176.519 0.207 0.000 1.038 95 W CA 1.275 58.796 57.345 0.295 0.000 1.635 95 W CB -1.438 28.385 29.460 0.605 0.000 1.721 95 W HN 0.447 nan 8.180 nan 0.000 0.366 96 T N 1.919 116.666 114.554 0.323 0.000 3.720 96 T HA -0.364 3.986 4.350 -0.000 0.000 0.381 96 T C 0.507 174.984 174.700 -0.372 0.000 0.763 96 T CA 1.001 63.118 62.100 0.029 0.000 1.957 96 T CB -2.074 66.867 68.868 0.120 0.000 1.767 96 T HN 0.675 nan 8.240 nan 0.000 0.743 97 N N -1.592 116.985 118.700 -0.204 0.000 2.850 97 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 97 N C -0.519 174.820 175.510 -0.284 0.000 1.060 97 N CA 1.526 54.419 53.050 -0.262 0.000 0.825 97 N CB -1.566 36.731 38.487 -0.316 0.000 1.132 97 N HN 0.684 nan 8.380 nan 0.000 0.564 98 F N 0.905 120.910 119.950 0.091 0.000 2.523 98 F HA 0.543 5.070 4.527 -0.000 0.000 0.329 98 F C 0.807 176.499 175.800 -0.179 0.000 1.061 98 F CA -0.947 56.969 58.000 -0.140 0.000 0.967 98 F CB 1.386 40.184 39.000 -0.338 0.000 1.218 98 F HN -0.262 nan 8.300 nan 0.000 0.480 99 K N 2.158 122.478 120.400 -0.134 0.000 2.413 99 K HA 0.568 4.888 4.320 -0.000 0.000 0.257 99 K C -2.042 174.473 176.600 -0.142 0.000 0.946 99 K CA -0.326 55.921 56.287 -0.066 0.000 0.823 99 K CB 0.892 33.374 32.500 -0.030 0.000 1.109 99 K HN 0.457 nan 8.250 nan 0.000 0.427 100 F N 0.725 120.856 119.950 0.302 0.000 2.532 100 F HA 0.367 4.894 4.527 -0.001 0.000 0.321 100 F C 0.099 176.108 175.800 0.349 0.000 1.089 100 F CA -0.677 57.492 58.000 0.282 0.000 0.926 100 F CB 2.405 41.452 39.000 0.079 0.000 1.168 100 F HN 0.252 nan 8.300 nan 0.000 0.459 101 S N 1.972 118.020 115.700 0.579 0.000 2.474 101 S HA 0.399 4.869 4.470 -0.000 0.000 0.321 101 S C -1.270 173.502 174.600 0.286 0.000 1.080 101 S CA -0.827 57.626 58.200 0.422 0.000 1.106 101 S CB 0.704 64.159 63.200 0.425 0.000 0.984 101 S HN 0.362 nan 8.310 nan 0.000 0.464 102 D N 2.627 123.139 120.400 0.186 0.000 2.168 102 D HA 0.479 5.119 4.640 -0.000 0.000 0.246 102 D C -0.515 175.663 176.300 -0.202 0.000 1.050 102 D CA -0.259 53.686 54.000 -0.092 0.000 0.857 102 D CB 1.427 42.125 40.800 -0.170 0.000 1.169 102 D HN 0.330 nan 8.370 nan 0.000 0.453 103 L N 2.197 123.212 121.223 -0.347 0.000 2.341 103 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 103 L C -0.761 175.877 176.870 -0.387 0.000 1.005 103 L CA -0.820 53.925 54.840 -0.158 0.000 0.818 103 L CB 1.067 43.161 42.059 0.059 0.000 1.259 103 L HN 0.173 nan 8.230 nan 0.000 0.418 104 F N 2.737 122.714 119.950 0.044 0.000 2.563 104 F HA 0.624 5.151 4.527 -0.001 0.000 0.316 104 F C -0.297 175.556 175.800 0.089 0.000 1.076 104 F CA -0.633 57.370 58.000 0.004 0.000 0.921 104 F CB 1.942 40.866 39.000 -0.126 0.000 1.209 104 F HN 0.135 nan 8.300 nan 0.000 0.462 105 L N 3.875 125.266 121.223 0.280 0.000 2.341 105 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 105 L C -1.172 175.809 176.870 0.185 0.000 1.005 105 L CA -0.788 54.181 54.840 0.216 0.000 0.818 105 L CB 1.839 43.995 42.059 0.162 0.000 1.259 105 L HN 0.458 nan 8.230 nan 0.000 0.418 106 L N 3.576 124.914 121.223 0.192 0.000 2.341 106 L HA 0.645 4.985 4.340 -0.000 0.000 0.267 106 L C -0.892 176.173 176.870 0.325 0.000 1.009 106 L CA -0.478 54.506 54.840 0.240 0.000 0.819 106 L CB 2.255 44.459 42.059 0.242 0.000 1.323 106 L HN 0.353 nan 8.230 nan 0.000 0.425 107 L N 1.650 123.026 121.223 0.254 0.000 2.410 107 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 107 L C -0.379 176.381 176.870 -0.183 0.000 0.983 107 L CA -0.466 54.406 54.840 0.055 0.000 0.822 107 L CB 1.575 43.638 42.059 0.007 0.000 1.285 107 L HN 0.523 nan 8.230 nan 0.000 0.409 108 K N 4.739 124.711 120.400 -0.713 0.000 2.111 108 K HA 0.248 4.567 4.320 -0.000 0.000 0.249 108 K C -0.734 175.596 176.600 -0.451 0.000 1.157 108 K CA -0.431 55.239 56.287 -1.029 0.000 1.048 108 K CB -0.059 31.517 32.500 -1.540 0.000 1.498 108 K HN 0.604 nan 8.250 nan 0.000 0.344 109 L N 5.048 126.126 121.223 -0.241 0.000 2.385 109 L HA 0.088 4.428 4.340 -0.000 0.000 0.281 109 L C -0.579 176.225 176.870 -0.111 0.000 1.106 109 L CA 0.794 55.572 54.840 -0.104 0.000 0.856 109 L CB 0.211 42.281 42.059 0.018 0.000 1.186 109 L HN 0.701 nan 8.230 nan 0.000 0.453 110 D N 4.263 124.601 120.400 -0.104 0.000 2.772 110 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 110 D C 1.077 177.318 176.300 -0.100 0.000 1.143 110 D CA 1.358 55.309 54.000 -0.082 0.000 0.700 110 D CB -1.349 39.422 40.800 -0.048 0.000 1.076 110 D HN 1.128 nan 8.370 nan 0.000 0.430 111 G N -2.204 106.500 108.800 -0.161 0.000 2.175 111 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.244 111 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.244 111 G C 0.361 175.158 174.900 -0.172 0.000 0.982 111 G CA 1.037 46.041 45.100 -0.160 0.000 0.641 111 G HN 1.094 nan 8.290 nan 0.000 0.527 112 K N -0.493 119.799 120.400 -0.179 0.000 2.345 112 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 112 K C -0.344 176.171 176.600 -0.143 0.000 0.934 112 K CA -0.615 55.611 56.287 -0.101 0.000 0.801 112 K CB 0.847 33.332 32.500 -0.024 0.000 1.137 112 K HN 0.483 nan 8.250 nan 0.000 0.424 113 W N 1.045 122.335 121.300 -0.017 0.000 2.218 113 W HA 0.542 5.202 4.660 -0.001 0.000 0.326 113 W C 0.971 177.467 176.519 -0.038 0.000 1.276 113 W CA 0.651 57.980 57.345 -0.028 0.000 1.210 113 W CB 1.730 31.162 29.460 -0.048 0.000 1.143 113 W HN 0.651 nan 8.180 nan 0.000 0.563 114 T N 3.564 118.253 114.554 0.225 0.000 2.932 114 T HA 0.451 4.801 4.350 -0.000 0.000 0.318 114 T C -1.008 173.738 174.700 0.078 0.000 1.265 114 T CA -0.794 61.368 62.100 0.105 0.000 1.036 114 T CB 0.551 69.489 68.868 0.117 0.000 1.209 114 T HN 0.229 nan 8.240 nan 0.000 0.484 115 I N 4.663 125.185 120.570 -0.081 0.000 2.396 115 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 115 I C 1.656 177.844 176.117 0.119 0.000 1.056 115 I CA -0.270 60.968 61.300 -0.103 0.000 1.365 115 I CB 1.437 39.107 38.000 -0.550 0.000 1.407 115 I HN 0.567 nan 8.210 nan 0.000 0.509 116 V N 1.857 121.864 119.914 0.156 0.000 3.263 116 V HA 0.276 4.396 4.120 -0.000 0.000 0.248 116 V C 0.515 176.726 176.094 0.195 0.000 1.145 116 V CA 0.341 62.735 62.300 0.157 0.000 1.107 116 V CB -0.678 31.159 31.823 0.024 0.000 0.797 116 V HN 0.796 nan 8.190 nan 0.000 0.467 117 N N 0.188 119.016 118.700 0.212 0.000 2.242 117 N HA 0.648 5.387 4.740 -0.000 0.000 0.292 117 N C -1.300 174.340 175.510 0.217 0.000 1.125 117 N CA -0.713 52.458 53.050 0.202 0.000 0.783 117 N CB 2.474 41.049 38.487 0.147 0.000 1.558 117 N HN 0.227 nan 8.380 nan 0.000 0.472 118 K N 1.479 121.964 120.400 0.142 0.000 2.535 118 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 118 K C -1.706 174.874 176.600 -0.032 0.000 0.942 118 K CA -0.615 55.654 56.287 -0.031 0.000 0.798 118 K CB 1.614 34.126 32.500 0.020 0.000 1.267 118 K HN 0.422 nan 8.250 nan 0.000 0.434 119 V N 0.684 120.531 119.914 -0.111 0.000 3.001 119 V HA 0.869 4.988 4.120 -0.000 0.000 0.314 119 V C -0.921 175.140 176.094 -0.056 0.000 1.099 119 V CA -0.816 61.446 62.300 -0.064 0.000 0.989 119 V CB 1.316 33.106 31.823 -0.055 0.000 1.040 119 V HN 0.739 nan 8.190 nan 0.000 0.434 120 F N 0.062 119.920 119.950 -0.152 0.000 2.662 120 F HA 0.865 5.391 4.527 -0.000 0.000 0.312 120 F C -1.024 174.797 175.800 0.035 0.000 1.113 120 F CA -1.005 56.932 58.000 -0.105 0.000 0.951 120 F CB 1.665 40.524 39.000 -0.235 0.000 1.344 120 F HN 0.889 nan 8.300 nan 0.000 0.462 121 H N 1.984 121.149 119.070 0.159 0.000 2.547 121 H HA 0.626 5.182 4.556 -0.000 0.000 0.342 121 H C -1.771 173.675 175.328 0.197 0.000 1.048 121 H CA -0.936 55.128 56.048 0.027 0.000 1.204 121 H CB 1.802 31.482 29.762 -0.138 0.000 1.493 121 H HN 0.920 nan 8.280 nan 0.000 0.511 122 L N 6.254 127.277 121.223 -0.333 0.000 2.260 122 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 122 L C -0.661 175.868 176.870 -0.568 0.000 1.057 122 L CA -0.153 54.510 54.840 -0.296 0.000 0.811 122 L CB 0.149 42.117 42.059 -0.151 0.000 1.184 122 L HN 0.732 nan 8.230 nan 0.000 0.429 123 H N 4.289 123.214 119.070 -0.242 0.000 2.764 123 H HA 0.344 4.899 4.556 -0.001 0.000 0.341 123 H C 0.255 175.550 175.328 -0.055 0.000 1.072 123 H CA 0.145 56.157 56.048 -0.060 0.000 1.444 123 H CB 1.172 30.965 29.762 0.052 0.000 1.458 123 H HN 0.896 nan 8.280 nan 0.000 0.572 124 A N 0.000 122.875 122.820 0.091 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.074 52.037 0.061 0.000 0.836 124 A CB 0.000 19.030 19.000 0.050 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486