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 5azu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.533 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 2 E N 0.184 120.338 120.200 -0.076 0.000 2.614 2 E HA 0.207 4.556 4.350 -0.001 0.000 0.245 2 E C -0.069 176.459 176.600 -0.121 0.000 1.039 2 E CA 0.725 57.085 56.400 -0.066 0.000 0.948 2 E CB -0.468 29.197 29.700 -0.059 0.000 0.937 2 E HN 1.046 nan 8.360 nan 0.000 0.498 3 c N 3.321 121.875 118.600 -0.076 0.000 4.259 3 c HA -0.203 4.366 4.570 -0.001 0.000 0.294 3 c C 0.207 173.897 174.090 -0.667 0.000 1.459 3 c CA 0.930 57.174 56.329 -0.142 0.000 2.016 3 c CB -3.257 39.190 42.510 -0.105 0.000 1.274 3 c HN 0.754 nan 8.230 nan 0.000 0.792 4 S N -2.494 112.757 115.700 -0.748 0.000 2.565 4 S HA 0.815 5.285 4.470 -0.001 0.000 0.269 4 S C -1.125 173.091 174.600 -0.639 0.000 1.153 4 S CA -0.324 57.323 58.200 -0.923 0.000 0.835 4 S CB 2.226 65.126 63.200 -0.500 0.000 1.122 4 S HN 1.252 nan 8.310 nan 0.000 0.462 5 V N 0.658 120.248 119.914 -0.539 0.000 2.971 5 V HA 0.648 4.768 4.120 -0.001 0.000 0.309 5 V C -1.997 173.932 176.094 -0.275 0.000 1.130 5 V CA -0.587 61.553 62.300 -0.267 0.000 0.964 5 V CB 2.255 34.019 31.823 -0.099 0.000 1.029 5 V HN 1.042 nan 8.190 nan 0.000 0.427 6 D N 4.602 124.888 120.400 -0.189 0.000 2.256 6 D HA 0.613 5.252 4.640 -0.001 0.000 0.240 6 D C -0.646 175.569 176.300 -0.142 0.000 1.062 6 D CA 0.297 54.198 54.000 -0.164 0.000 0.832 6 D CB 2.118 42.852 40.800 -0.111 0.000 1.135 6 D HN 0.646 nan 8.370 nan 0.000 0.484 7 I N 0.841 121.318 120.570 -0.155 0.000 2.769 7 I HA 0.331 4.501 4.170 -0.001 0.000 0.298 7 I C -1.450 174.662 176.117 -0.008 0.000 1.128 7 I CA -0.553 60.681 61.300 -0.110 0.000 1.031 7 I CB 1.789 39.624 38.000 -0.276 0.000 1.235 7 I HN 0.142 nan 8.210 nan 0.000 0.423 8 Q N 4.059 123.907 119.800 0.079 0.000 2.365 8 Q HA 0.646 4.986 4.340 -0.001 0.000 0.269 8 Q C -0.769 175.333 176.000 0.171 0.000 1.061 8 Q CA -0.903 54.962 55.803 0.104 0.000 0.816 8 Q CB 2.362 31.139 28.738 0.066 0.000 1.325 8 Q HN 0.807 nan 8.270 nan 0.000 0.446 9 G N 1.684 110.522 108.800 0.064 0.000 2.478 9 G HA2 0.469 4.429 3.960 -0.001 0.000 0.317 9 G HA3 0.469 4.429 3.960 -0.001 0.000 0.317 9 G C -0.810 173.892 174.900 -0.330 0.000 1.259 9 G CA -0.438 44.515 45.100 -0.245 0.000 0.933 9 G HN 0.626 nan 8.290 nan 0.000 0.478 10 N N 0.460 118.996 118.700 -0.273 0.000 2.671 10 N HA 0.297 5.036 4.740 -0.001 0.000 0.303 10 N C 0.112 175.637 175.510 0.024 0.000 1.277 10 N CA -1.012 51.980 53.050 -0.096 0.000 0.933 10 N CB 0.971 39.439 38.487 -0.031 0.000 1.190 10 N HN 0.134 nan 8.380 nan 0.000 0.600 11 D N -1.111 119.344 120.400 0.091 0.000 2.378 11 D HA -0.038 4.601 4.640 -0.001 0.000 0.227 11 D C 0.198 176.503 176.300 0.009 0.000 1.012 11 D CA 0.904 54.957 54.000 0.088 0.000 0.905 11 D CB -0.007 40.843 40.800 0.083 0.000 0.895 11 D HN 0.451 nan 8.370 nan 0.000 0.532 12 Q N -0.714 119.069 119.800 -0.028 0.000 2.220 12 Q HA 0.298 4.638 4.340 -0.001 0.000 0.205 12 Q C 0.314 176.239 176.000 -0.125 0.000 0.865 12 Q CA -0.258 55.509 55.803 -0.060 0.000 0.960 12 Q CB -0.009 28.703 28.738 -0.044 0.000 1.097 12 Q HN 0.138 nan 8.270 nan 0.000 0.493 13 M N 0.522 120.014 119.600 -0.181 0.000 2.298 13 M HA -0.298 4.181 4.480 -0.001 0.000 0.196 13 M C -1.051 175.047 176.300 -0.337 0.000 0.531 13 M CA 0.851 55.947 55.300 -0.340 0.000 0.459 13 M CB -1.459 30.890 32.600 -0.419 0.000 1.279 13 M HN 0.231 nan 8.290 nan 0.000 0.915 14 Q N -0.430 119.172 119.800 -0.330 0.000 2.347 14 Q HA 0.680 5.020 4.340 -0.001 0.000 0.271 14 Q C -0.924 174.928 176.000 -0.246 0.000 1.064 14 Q CA -0.774 54.890 55.803 -0.232 0.000 0.800 14 Q CB 2.087 30.767 28.738 -0.095 0.000 1.304 14 Q HN 0.190 nan 8.270 nan 0.000 0.438 15 F N 1.856 121.781 119.950 -0.042 0.000 2.377 15 F HA 0.151 4.677 4.527 -0.001 0.000 0.328 15 F C 1.477 177.304 175.800 0.045 0.000 1.094 15 F CA -0.890 57.125 58.000 0.026 0.000 1.093 15 F CB 0.715 39.838 39.000 0.205 0.000 1.214 15 F HN 0.585 nan 8.300 nan 0.000 0.518 16 N N -0.488 118.370 118.700 0.263 0.000 2.449 16 N HA -0.031 4.709 4.740 -0.001 0.000 0.191 16 N C -0.009 175.596 175.510 0.159 0.000 1.161 16 N CA 0.330 53.473 53.050 0.154 0.000 0.863 16 N CB 0.124 38.667 38.487 0.094 0.000 0.980 16 N HN 0.510 nan 8.380 nan 0.000 0.458 17 T N -0.160 114.534 114.554 0.233 0.000 2.868 17 T HA 0.376 4.726 4.350 -0.001 0.000 0.306 17 T C -0.813 174.119 174.700 0.388 0.000 1.224 17 T CA -0.686 61.553 62.100 0.232 0.000 1.012 17 T CB 1.040 70.001 68.868 0.154 0.000 1.221 17 T HN 0.291 nan 8.240 nan 0.000 0.499 18 N N 1.124 120.017 118.700 0.322 0.000 2.160 18 N HA 0.482 5.222 4.740 -0.001 0.000 0.226 18 N C -0.544 175.123 175.510 0.261 0.000 1.256 18 N CA -0.135 53.079 53.050 0.273 0.000 0.890 18 N CB 1.111 39.677 38.487 0.132 0.000 1.116 18 N HN 0.648 nan 8.380 nan 0.000 0.517 19 A N 0.502 123.531 122.820 0.348 0.000 2.437 19 A HA 0.675 4.995 4.320 -0.001 0.000 0.293 19 A C -1.453 176.308 177.584 0.295 0.000 1.038 19 A CA -0.603 51.614 52.037 0.299 0.000 0.708 19 A CB 0.884 19.982 19.000 0.163 0.000 1.251 19 A HN 0.194 nan 8.150 nan 0.000 0.409 20 I N 1.912 122.677 120.570 0.325 0.000 2.433 20 I HA 0.464 4.633 4.170 -0.001 0.000 0.292 20 I C -0.210 175.966 176.117 0.099 0.000 1.001 20 I CA -0.382 61.021 61.300 0.172 0.000 1.119 20 I CB 2.577 40.644 38.000 0.111 0.000 1.289 20 I HN 0.598 nan 8.210 nan 0.000 0.438 21 T N 5.258 119.839 114.554 0.046 0.000 2.823 21 T HA 0.542 4.892 4.350 -0.001 0.000 0.279 21 T C -0.371 174.264 174.700 -0.109 0.000 0.998 21 T CA -0.514 61.586 62.100 -0.001 0.000 0.994 21 T CB 2.044 70.933 68.868 0.036 0.000 0.960 21 T HN 0.169 nan 8.240 nan 0.000 0.448 22 V N 2.816 122.613 119.914 -0.195 0.000 2.495 22 V HA 0.362 4.481 4.120 -0.001 0.000 0.298 22 V C -0.175 175.863 176.094 -0.093 0.000 1.031 22 V CA -0.938 61.169 62.300 -0.320 0.000 0.871 22 V CB 1.873 33.376 31.823 -0.533 0.000 0.988 22 V HN 0.837 nan 8.190 nan 0.000 0.432 23 D N 3.302 123.694 120.400 -0.013 0.000 2.308 23 D HA 0.198 4.837 4.640 -0.001 0.000 0.251 23 D C 1.051 177.351 176.300 0.000 0.000 1.127 23 D CA -0.095 53.910 54.000 0.010 0.000 0.876 23 D CB 1.432 42.252 40.800 0.034 0.000 1.176 23 D HN 0.460 nan 8.370 nan 0.000 0.446 24 K N 1.054 121.455 120.400 0.003 0.000 2.211 24 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 24 K C 1.624 178.226 176.600 0.004 0.000 1.047 24 K CA 1.293 57.583 56.287 0.004 0.000 0.935 24 K CB 0.035 32.542 32.500 0.012 0.000 0.728 24 K HN 0.459 nan 8.250 nan 0.000 0.452 25 S N -0.086 115.617 115.700 0.006 0.000 2.607 25 S HA -0.005 4.465 4.470 -0.001 0.000 0.224 25 S C 0.823 175.422 174.600 -0.002 0.000 0.969 25 S CA -0.169 58.033 58.200 0.002 0.000 0.927 25 S CB -0.497 62.705 63.200 0.003 0.000 0.772 25 S HN 0.136 nan 8.310 nan 0.000 0.533 26 c N 2.924 121.525 118.600 0.002 0.000 2.576 26 c HA 0.386 4.956 4.570 -0.001 0.000 0.401 26 c C 1.638 175.713 174.090 -0.025 0.000 1.314 26 c CA -0.569 55.757 56.329 -0.004 0.000 1.855 26 c CB 0.370 42.901 42.510 0.035 0.000 2.537 26 c HN 0.430 nan 8.230 nan 0.000 0.578 27 K N 1.098 121.478 120.400 -0.035 0.000 2.155 27 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 27 K C 0.942 177.502 176.600 -0.065 0.000 1.052 27 K CA 1.211 57.475 56.287 -0.038 0.000 0.948 27 K CB -0.029 32.451 32.500 -0.033 0.000 0.728 27 K HN 0.914 nan 8.250 nan 0.000 0.448 28 Q N -1.793 117.949 119.800 -0.096 0.000 2.511 28 Q HA 0.473 4.812 4.340 -0.001 0.000 0.289 28 Q C -1.339 174.545 176.000 -0.193 0.000 1.021 28 Q CA -1.022 54.678 55.803 -0.173 0.000 0.785 28 Q CB 1.472 30.122 28.738 -0.146 0.000 1.472 28 Q HN -0.046 nan 8.270 nan 0.000 0.411 29 F N 0.324 119.912 119.950 -0.603 0.000 2.569 29 F HA 0.589 5.116 4.527 -0.000 0.000 0.312 29 F C -1.353 174.156 175.800 -0.485 0.000 1.109 29 F CA -0.253 57.409 58.000 -0.563 0.000 0.919 29 F CB 2.713 41.280 39.000 -0.721 0.000 1.211 29 F HN 0.618 nan 8.300 nan 0.000 0.446 30 T N 5.011 119.085 114.554 -0.800 0.000 2.807 30 T HA 0.609 4.959 4.350 -0.001 0.000 0.279 30 T C -1.160 173.173 174.700 -0.612 0.000 0.993 30 T CA -0.556 61.233 62.100 -0.517 0.000 0.970 30 T CB 1.633 70.264 68.868 -0.395 0.000 0.950 30 T HN 0.342 nan 8.240 nan 0.000 0.441 31 V N 4.608 124.262 119.914 -0.433 0.000 2.417 31 V HA 0.442 4.562 4.120 -0.001 0.000 0.291 31 V C -0.330 175.515 176.094 -0.415 0.000 1.024 31 V CA -1.009 60.952 62.300 -0.565 0.000 0.861 31 V CB 1.550 32.747 31.823 -1.043 0.000 0.985 31 V HN 0.788 nan 8.190 nan 0.000 0.436 32 N N 4.485 122.976 118.700 -0.349 0.000 2.511 32 N HA 0.417 5.156 4.740 -0.001 0.000 0.249 32 N C -0.968 174.430 175.510 -0.187 0.000 0.971 32 N CA -0.430 52.488 53.050 -0.221 0.000 0.938 32 N CB 2.430 40.811 38.487 -0.178 0.000 1.131 32 N HN 0.511 nan 8.380 nan 0.000 0.505 33 L N 2.360 123.507 121.223 -0.126 0.000 2.289 33 L HA 0.506 4.846 4.340 -0.001 0.000 0.285 33 L C 0.045 176.937 176.870 0.037 0.000 1.049 33 L CA -0.112 54.706 54.840 -0.037 0.000 0.804 33 L CB 1.034 43.118 42.059 0.043 0.000 1.195 33 L HN 0.527 nan 8.230 nan 0.000 0.428 34 S N 2.693 118.436 115.700 0.072 0.000 2.632 34 S HA 0.533 5.002 4.470 -0.001 0.000 0.289 34 S C -1.010 173.698 174.600 0.180 0.000 1.115 34 S CA -0.734 57.532 58.200 0.110 0.000 0.889 34 S CB 1.471 64.712 63.200 0.068 0.000 1.116 34 S HN 0.742 nan 8.310 nan 0.000 0.486 35 H N 2.466 121.595 119.070 0.098 0.000 2.786 35 H HA 0.435 4.990 4.556 -0.000 0.000 0.284 35 H C -2.456 172.917 175.328 0.075 0.000 1.104 35 H CA -2.186 53.934 56.048 0.121 0.000 1.339 35 H CB 1.668 31.506 29.762 0.127 0.000 1.427 35 H HN 0.470 nan 8.280 nan 0.000 0.497 36 P HA 0.119 nan 4.420 nan 0.000 0.258 36 P C 0.608 178.022 177.300 0.191 0.000 1.403 36 P CA 0.123 63.324 63.100 0.168 0.000 0.826 36 P CB 0.180 31.942 31.700 0.102 0.000 1.414 37 G N 0.577 109.588 108.800 0.353 0.000 2.642 37 G HA2 0.251 4.211 3.960 -0.001 0.000 0.291 37 G HA3 0.251 4.211 3.960 -0.001 0.000 0.291 37 G C 0.257 175.190 174.900 0.054 0.000 1.345 37 G CA -0.566 44.674 45.100 0.234 0.000 1.043 37 G HN 0.017 nan 8.290 nan 0.000 0.528 38 N N -1.659 117.053 118.700 0.020 0.000 2.181 38 N HA 0.208 4.948 4.740 -0.001 0.000 0.207 38 N C 0.144 175.617 175.510 -0.063 0.000 1.182 38 N CA -0.212 52.820 53.050 -0.030 0.000 0.893 38 N CB 0.669 39.152 38.487 -0.006 0.000 1.032 38 N HN 0.180 nan 8.380 nan 0.000 0.513 39 L N 2.524 123.709 121.223 -0.063 0.000 2.350 39 L HA 0.390 4.730 4.340 -0.001 0.000 0.275 39 L C -1.900 174.876 176.870 -0.155 0.000 1.099 39 L CA -1.868 52.928 54.840 -0.073 0.000 0.808 39 L CB 0.689 42.732 42.059 -0.027 0.000 1.149 39 L HN -0.062 nan 8.230 nan 0.000 0.442 40 P HA 0.004 nan 4.420 nan 0.000 0.272 40 P C -0.025 177.212 177.300 -0.104 0.000 1.240 40 P CA -0.459 62.580 63.100 -0.102 0.000 0.791 40 P CB 0.973 32.647 31.700 -0.043 0.000 0.978 41 K N 1.596 121.956 120.400 -0.066 0.000 2.074 41 K HA -0.189 4.131 4.320 -0.001 0.000 0.209 41 K C 1.683 178.329 176.600 0.076 0.000 1.048 41 K CA 1.968 58.247 56.287 -0.013 0.000 0.926 41 K CB -0.413 32.117 32.500 0.050 0.000 0.713 41 K HN 0.516 nan 8.250 nan 0.000 0.444 42 N N 0.247 119.024 118.700 0.129 0.000 2.453 42 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 42 N C 1.490 177.170 175.510 0.282 0.000 1.041 42 N CA 1.102 54.307 53.050 0.259 0.000 0.900 42 N CB 0.026 38.614 38.487 0.169 0.000 0.961 42 N HN 0.068 nan 8.380 nan 0.000 0.443 43 V N -0.278 119.672 119.914 0.061 0.000 2.788 43 V HA 0.174 4.294 4.120 -0.001 0.000 0.241 43 V C 1.152 177.103 176.094 -0.237 0.000 1.083 43 V CA 0.790 63.100 62.300 0.016 0.000 1.103 43 V CB -0.125 31.698 31.823 0.001 0.000 0.800 43 V HN 0.254 nan 8.190 nan 0.000 0.476 44 M N 0.966 120.318 119.600 -0.413 0.000 3.637 44 M HA 0.520 4.999 4.480 -0.001 0.000 0.452 44 M C 0.246 176.125 176.300 -0.701 0.000 1.718 44 M CA -0.461 54.535 55.300 -0.507 0.000 0.690 44 M CB 0.247 32.746 32.600 -0.169 0.000 1.448 44 M HN 0.159 nan 8.290 nan 0.000 0.524 45 G N 0.641 108.879 108.800 -0.937 0.000 2.491 45 G HA2 0.415 4.374 3.960 -0.001 0.000 0.242 45 G HA3 0.415 4.374 3.960 -0.001 0.000 0.242 45 G C -0.844 173.832 174.900 -0.372 0.000 1.266 45 G CA -0.020 44.837 45.100 -0.405 0.000 0.844 45 G HN 0.598 nan 8.290 nan 0.000 0.571 46 H N 0.569 119.744 119.070 0.174 0.000 2.717 46 H HA 0.410 4.966 4.556 -0.001 0.000 0.366 46 H C -0.235 175.264 175.328 0.285 0.000 1.132 46 H CA -0.826 55.346 56.048 0.206 0.000 1.180 46 H CB 2.392 32.215 29.762 0.102 0.000 1.678 46 H HN 0.707 nan 8.280 nan 0.000 0.537 47 N N 0.290 119.273 118.700 0.471 0.000 2.571 47 N HA 0.229 4.968 4.740 -0.001 0.000 0.273 47 N C -1.630 174.187 175.510 0.512 0.000 1.340 47 N CA -0.964 52.339 53.050 0.421 0.000 0.789 47 N CB 1.780 40.469 38.487 0.336 0.000 1.514 47 N HN 0.602 nan 8.380 nan 0.000 0.499 48 W N 0.996 122.422 121.300 0.210 0.000 2.538 48 W HA 0.714 5.374 4.660 -0.001 0.000 0.322 48 W C -1.821 174.698 176.519 -0.000 0.000 1.028 48 W CA -0.520 56.884 57.345 0.100 0.000 1.228 48 W CB 1.163 30.593 29.460 -0.051 0.000 1.356 48 W HN 0.359 nan 8.180 nan 0.000 0.452 49 V N 7.563 127.155 119.914 -0.537 0.000 2.656 49 V HA 0.509 4.628 4.120 -0.001 0.000 0.307 49 V C -1.075 174.296 176.094 -1.205 0.000 1.051 49 V CA -1.033 60.867 62.300 -0.668 0.000 0.893 49 V CB 1.588 33.010 31.823 -0.669 0.000 0.999 49 V HN 0.433 nan 8.190 nan 0.000 0.426 50 L N 4.776 125.502 121.223 -0.828 0.000 2.362 50 L HA 0.952 5.292 4.340 -0.001 0.000 0.275 50 L C -0.067 176.655 176.870 -0.246 0.000 0.998 50 L CA 0.498 54.947 54.840 -0.650 0.000 0.820 50 L CB 2.009 43.679 42.059 -0.648 0.000 1.270 50 L HN 0.909 nan 8.230 nan 0.000 0.415 51 S N 0.915 116.629 115.700 0.024 0.000 2.688 51 S HA 0.704 5.174 4.470 -0.001 0.000 0.275 51 S C -0.330 174.426 174.600 0.260 0.000 1.175 51 S CA -0.195 58.106 58.200 0.169 0.000 0.818 51 S CB 0.954 64.311 63.200 0.261 0.000 1.157 51 S HN 0.909 nan 8.310 nan 0.000 0.482 52 T N -1.238 113.434 114.554 0.197 0.000 2.802 52 T HA 0.562 4.912 4.350 -0.001 0.000 0.305 52 T C 1.612 176.321 174.700 0.015 0.000 1.053 52 T CA -0.173 61.955 62.100 0.046 0.000 1.058 52 T CB 0.325 69.162 68.868 -0.052 0.000 0.988 52 T HN 1.329 nan 8.240 nan 0.000 0.539 53 A N 1.444 124.224 122.820 -0.066 0.000 1.933 53 A HA 0.170 4.490 4.320 -0.001 0.000 0.218 53 A C 2.664 180.200 177.584 -0.080 0.000 1.175 53 A CA 1.738 53.734 52.037 -0.068 0.000 0.628 53 A CB -1.523 17.424 19.000 -0.089 0.000 0.814 53 A HN 1.253 nan 8.150 nan 0.000 0.444 54 A N 0.047 122.822 122.820 -0.075 0.000 1.908 54 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 54 A C 1.626 179.178 177.584 -0.054 0.000 1.181 54 A CA 1.873 53.872 52.037 -0.064 0.000 0.627 54 A CB -0.448 18.518 19.000 -0.056 0.000 0.818 54 A HN 0.461 nan 8.150 nan 0.000 0.445 55 D N -1.166 119.216 120.400 -0.031 0.000 2.348 55 D HA 0.007 4.647 4.640 -0.001 0.000 0.211 55 D C 1.695 177.968 176.300 -0.045 0.000 0.998 55 D CA 0.583 54.573 54.000 -0.016 0.000 0.873 55 D CB -0.182 40.636 40.800 0.030 0.000 0.925 55 D HN 0.577 nan 8.370 nan 0.000 0.524 56 M N 0.600 120.130 119.600 -0.116 0.000 2.089 56 M HA -0.332 4.148 4.480 -0.001 0.000 0.257 56 M C 2.127 178.211 176.300 -0.360 0.000 1.071 56 M CA 1.729 56.803 55.300 -0.376 0.000 1.096 56 M CB 0.121 32.376 32.600 -0.574 0.000 1.330 56 M HN -0.169 nan 8.290 nan 0.000 0.403 57 Q N 0.197 119.856 119.800 -0.235 0.000 2.084 57 Q HA -0.080 4.260 4.340 -0.001 0.000 0.202 57 Q C 1.897 177.831 176.000 -0.111 0.000 0.978 57 Q CA 2.426 58.124 55.803 -0.175 0.000 0.844 57 Q CB -1.079 27.584 28.738 -0.125 0.000 0.898 57 Q HN 0.663 nan 8.270 nan 0.000 0.426 58 G N -0.535 108.220 108.800 -0.075 0.000 2.418 58 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.217 58 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.217 58 G C 1.472 176.364 174.900 -0.014 0.000 1.158 58 G CA 1.049 46.128 45.100 -0.036 0.000 0.771 58 G HN 0.311 nan 8.290 nan 0.000 0.545 59 V N 0.446 120.362 119.914 0.003 0.000 2.295 59 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 59 V C 3.030 179.171 176.094 0.079 0.000 1.049 59 V CA 1.536 63.882 62.300 0.078 0.000 1.024 59 V CB -0.424 31.533 31.823 0.223 0.000 0.648 59 V HN 0.250 nan 8.190 nan 0.000 0.447 60 V N -0.119 119.797 119.914 0.004 0.000 2.261 60 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 60 V C 2.587 178.679 176.094 -0.005 0.000 1.047 60 V CA 2.727 65.027 62.300 -0.000 0.000 1.015 60 V CB -1.069 30.682 31.823 -0.120 0.000 0.642 60 V HN 0.616 nan 8.190 nan 0.000 0.446 61 T N -0.293 114.244 114.554 -0.027 0.000 2.684 61 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 61 T C 1.645 176.346 174.700 0.002 0.000 1.036 61 T CA 1.813 63.901 62.100 -0.020 0.000 1.148 61 T CB -0.413 68.439 68.868 -0.028 0.000 0.863 61 T HN 0.464 nan 8.240 nan 0.000 0.436 62 D N 0.644 121.050 120.400 0.009 0.000 2.219 62 D HA 0.022 4.662 4.640 -0.001 0.000 0.205 62 D C 2.316 178.636 176.300 0.034 0.000 0.970 62 D CA 0.905 54.914 54.000 0.016 0.000 0.851 62 D CB -0.703 40.104 40.800 0.012 0.000 0.943 62 D HN 0.479 nan 8.370 nan 0.000 0.488 63 G N 0.900 109.733 108.800 0.055 0.000 2.421 63 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.216 63 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.216 63 G C 1.592 176.589 174.900 0.160 0.000 1.171 63 G CA 0.661 45.818 45.100 0.095 0.000 0.775 63 G HN 0.208 nan 8.290 nan 0.000 0.543 64 M N 0.901 120.566 119.600 0.108 0.000 2.108 64 M HA -0.026 4.454 4.480 -0.001 0.000 0.261 64 M C 2.593 178.990 176.300 0.161 0.000 1.066 64 M CA 1.842 57.203 55.300 0.101 0.000 1.107 64 M CB -0.051 32.533 32.600 -0.026 0.000 1.356 64 M HN 0.270 nan 8.290 nan 0.000 0.406 65 A N -1.282 121.583 122.820 0.076 0.000 2.206 65 A HA -0.005 4.314 4.320 -0.001 0.000 0.211 65 A C 1.961 179.557 177.584 0.020 0.000 1.158 65 A CA 1.345 53.408 52.037 0.043 0.000 0.761 65 A CB -0.478 18.531 19.000 0.016 0.000 0.801 65 A HN 0.561 nan 8.150 nan 0.000 0.473 66 S N -0.923 114.784 115.700 0.011 0.000 2.436 66 S HA 0.393 4.863 4.470 -0.001 0.000 0.228 66 S C 1.087 175.585 174.600 -0.170 0.000 1.014 66 S CA 0.791 58.953 58.200 -0.063 0.000 0.950 66 S CB -0.197 62.965 63.200 -0.063 0.000 0.784 66 S HN 1.640 nan 8.310 nan 0.000 0.504 67 G N 0.629 109.246 108.800 -0.305 0.000 2.612 67 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.686 67 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.686 67 G C -0.037 174.213 174.900 -1.082 0.000 1.274 67 G CA -0.305 44.492 45.100 -0.505 0.000 0.849 67 G HN 0.190 nan 8.290 nan 0.000 0.595 68 L N 0.629 121.339 121.223 -0.855 0.000 2.056 68 L HA 0.079 4.419 4.340 -0.001 0.000 0.207 68 L C 2.756 179.424 176.870 -0.336 0.000 1.078 68 L CA 3.010 57.456 54.840 -0.658 0.000 0.749 68 L CB -0.655 41.322 42.059 -0.137 0.000 0.901 68 L HN 0.813 nan 8.230 nan 0.000 0.433 69 D N -1.284 118.979 120.400 -0.228 0.000 2.263 69 D HA -0.217 4.423 4.640 -0.001 0.000 0.208 69 D C 1.171 177.396 176.300 -0.125 0.000 0.971 69 D CA 0.986 54.909 54.000 -0.128 0.000 0.867 69 D CB -0.375 40.371 40.800 -0.091 0.000 0.929 69 D HN 0.275 nan 8.370 nan 0.000 0.492 70 K N 0.376 120.660 120.400 -0.193 0.000 2.446 70 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 70 K C -0.300 176.224 176.600 -0.126 0.000 1.027 70 K CA -0.192 56.012 56.287 -0.138 0.000 1.166 70 K CB 0.116 32.535 32.500 -0.136 0.000 0.869 70 K HN -0.060 nan 8.250 nan 0.000 0.504 71 D N 0.223 120.539 120.400 -0.140 0.000 2.837 71 D HA -0.217 4.423 4.640 -0.001 0.000 0.230 71 D C -0.753 175.589 176.300 0.071 0.000 1.152 71 D CA 0.575 54.572 54.000 -0.004 0.000 0.736 71 D CB -1.900 38.947 40.800 0.079 0.000 1.084 71 D HN 0.277 nan 8.370 nan 0.000 0.429 72 Y N -2.326 117.966 120.300 -0.013 0.000 3.054 72 Y HA -0.264 4.286 4.550 -0.001 0.000 0.210 72 Y C 0.472 176.361 175.900 -0.018 0.000 1.212 72 Y CA 0.622 58.696 58.100 -0.043 0.000 1.118 72 Y CB -1.264 37.139 38.460 -0.095 0.000 1.292 72 Y HN 0.380 nan 8.280 nan 0.000 0.533 73 L N 0.321 121.563 121.223 0.031 0.000 2.436 73 L HA 0.326 4.666 4.340 -0.001 0.000 0.268 73 L C 0.072 176.917 176.870 -0.041 0.000 0.974 73 L CA -1.119 53.714 54.840 -0.011 0.000 0.826 73 L CB 1.917 43.913 42.059 -0.106 0.000 1.291 73 L HN 0.034 nan 8.230 nan 0.000 0.406 74 K N 4.607 124.992 120.400 -0.025 0.000 2.447 74 K HA 0.199 4.519 4.320 -0.001 0.000 0.281 74 K C -2.318 174.258 176.600 -0.041 0.000 1.031 74 K CA -1.171 55.101 56.287 -0.025 0.000 1.019 74 K CB 0.794 33.288 32.500 -0.008 0.000 0.918 74 K HN 0.184 nan 8.250 nan 0.000 0.476 75 P HA -0.038 nan 4.420 nan 0.000 0.263 75 P C -1.091 176.202 177.300 -0.011 0.000 1.195 75 P CA 0.392 63.477 63.100 -0.024 0.000 0.762 75 P CB 0.341 32.032 31.700 -0.014 0.000 0.799 76 D N -0.088 120.311 120.400 -0.002 0.000 2.751 76 D HA -0.183 4.456 4.640 -0.001 0.000 0.233 76 D C -0.101 176.205 176.300 0.010 0.000 1.149 76 D CA 0.986 54.995 54.000 0.015 0.000 0.682 76 D CB -0.845 39.967 40.800 0.020 0.000 1.068 76 D HN 0.467 nan 8.370 nan 0.000 0.429 77 D N 0.359 120.757 120.400 -0.004 0.000 2.382 77 D HA 0.054 4.694 4.640 -0.001 0.000 0.259 77 D C 1.357 177.668 176.300 0.018 0.000 1.224 77 D CA 0.436 54.437 54.000 0.003 0.000 0.894 77 D CB 0.878 41.673 40.800 -0.008 0.000 1.127 77 D HN 0.163 nan 8.370 nan 0.000 0.487 78 S N 4.131 119.844 115.700 0.023 0.000 2.447 78 S HA -0.145 4.325 4.470 -0.001 0.000 0.233 78 S C 1.624 176.246 174.600 0.036 0.000 1.006 78 S CA 0.538 58.756 58.200 0.030 0.000 0.957 78 S CB 0.012 63.228 63.200 0.026 0.000 0.773 78 S HN 0.529 nan 8.310 nan 0.000 0.507 79 R N 0.712 121.234 120.500 0.037 0.000 2.236 79 R HA 0.188 4.528 4.340 -0.001 0.000 0.208 79 R C -0.216 176.118 176.300 0.056 0.000 1.036 79 R CA 0.257 56.386 56.100 0.049 0.000 1.001 79 R CB -0.177 30.154 30.300 0.052 0.000 0.896 79 R HN 0.269 nan 8.270 nan 0.000 0.464 80 V N 2.026 121.964 119.914 0.041 0.000 2.408 80 V HA 0.053 4.172 4.120 -0.001 0.000 0.267 80 V C 1.423 177.530 176.094 0.022 0.000 1.047 80 V CA 0.081 62.395 62.300 0.024 0.000 0.937 80 V CB 1.131 32.958 31.823 0.007 0.000 0.999 80 V HN 0.186 nan 8.190 nan 0.000 0.472 81 I N 3.572 124.123 120.570 -0.031 0.000 2.406 81 I HA 0.156 4.325 4.170 -0.001 0.000 0.249 81 I C 1.088 177.146 176.117 -0.098 0.000 1.122 81 I CA 1.260 62.512 61.300 -0.081 0.000 1.431 81 I CB 0.081 37.970 38.000 -0.185 0.000 1.087 81 I HN 0.716 nan 8.210 nan 0.000 0.424 82 A N -0.166 122.594 122.820 -0.101 0.000 2.605 82 A HA 0.673 4.992 4.320 -0.001 0.000 0.294 82 A C -1.309 176.355 177.584 0.132 0.000 1.062 82 A CA -0.481 51.556 52.037 0.001 0.000 0.682 82 A CB 0.884 19.813 19.000 -0.118 0.000 1.278 82 A HN 0.474 nan 8.150 nan 0.000 0.410 83 H N -1.466 117.670 119.070 0.110 0.000 3.042 83 H HA 0.807 5.362 4.556 -0.001 0.000 0.346 83 H C -0.264 175.172 175.328 0.180 0.000 1.294 83 H CA -0.143 55.992 56.048 0.144 0.000 1.141 83 H CB 1.028 30.820 29.762 0.050 0.000 1.872 83 H HN 0.902 nan 8.280 nan 0.000 0.541 84 T N -0.729 113.972 114.554 0.244 0.000 2.910 84 T HA 0.477 4.826 4.350 -0.001 0.000 0.279 84 T C -0.036 174.828 174.700 0.273 0.000 0.989 84 T CA -1.283 60.906 62.100 0.148 0.000 0.968 84 T CB 1.093 70.071 68.868 0.185 0.000 1.135 84 T HN 0.579 nan 8.240 nan 0.000 0.562 85 K N 0.053 120.569 120.400 0.195 0.000 2.118 85 K HA 0.403 4.722 4.320 -0.001 0.000 0.240 85 K C -0.296 176.438 176.600 0.224 0.000 1.035 85 K CA -0.851 55.562 56.287 0.210 0.000 0.899 85 K CB 0.287 32.871 32.500 0.140 0.000 1.085 85 K HN 0.572 nan 8.250 nan 0.000 0.498 86 L N 2.017 123.367 121.223 0.212 0.000 2.290 86 L HA 0.334 4.673 4.340 -0.001 0.000 0.284 86 L C -0.255 176.732 176.870 0.195 0.000 1.078 86 L CA -0.063 54.920 54.840 0.239 0.000 0.815 86 L CB 0.085 42.301 42.059 0.261 0.000 1.162 86 L HN 0.572 nan 8.230 nan 0.000 0.435 87 I N 1.624 122.321 120.570 0.212 0.000 2.846 87 I HA 0.973 5.142 4.170 -0.001 0.000 0.307 87 I C 0.165 176.386 176.117 0.173 0.000 1.053 87 I CA -0.640 60.764 61.300 0.174 0.000 1.050 87 I CB 1.965 40.079 38.000 0.189 0.000 1.239 87 I HN 0.599 nan 8.210 nan 0.000 0.439 88 G N 1.248 110.073 108.800 0.041 0.000 3.016 88 G HA2 0.421 4.381 3.960 -0.001 0.000 0.270 88 G HA3 0.421 4.381 3.960 -0.001 0.000 0.270 88 G C -0.760 173.875 174.900 -0.442 0.000 1.352 88 G CA -0.828 44.164 45.100 -0.180 0.000 1.060 88 G HN 0.805 nan 8.290 nan 0.000 0.538 89 S N -1.009 114.280 115.700 -0.685 0.000 2.810 89 S HA 0.312 4.782 4.470 -0.001 0.000 0.329 89 S C 1.718 176.203 174.600 -0.191 0.000 1.231 89 S CA 1.593 59.493 58.200 -0.499 0.000 1.042 89 S CB -0.479 62.552 63.200 -0.280 0.000 0.756 89 S HN 2.452 nan 8.310 nan 0.000 0.504 90 G N 3.429 112.179 108.800 -0.084 0.000 2.189 90 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.267 90 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.267 90 G C -0.019 174.888 174.900 0.012 0.000 0.975 90 G CA 0.683 45.776 45.100 -0.012 0.000 0.644 90 G HN 0.759 nan 8.290 nan 0.000 0.537 91 E N -0.579 119.637 120.200 0.026 0.000 2.267 91 E HA 0.706 5.056 4.350 -0.001 0.000 0.258 91 E C -0.062 176.587 176.600 0.081 0.000 1.074 91 E CA -0.667 55.762 56.400 0.049 0.000 0.915 91 E CB 1.144 30.873 29.700 0.049 0.000 1.186 91 E HN 0.119 nan 8.360 nan 0.000 0.439 92 K N 0.733 121.172 120.400 0.064 0.000 2.542 92 K HA 0.373 4.693 4.320 -0.001 0.000 0.259 92 K C -2.179 174.447 176.600 0.043 0.000 0.932 92 K CA -0.421 55.898 56.287 0.053 0.000 0.820 92 K CB 1.879 34.395 32.500 0.026 0.000 1.345 92 K HN 0.384 nan 8.250 nan 0.000 0.432 93 D N 0.474 120.895 120.400 0.034 0.000 2.654 93 D HA 0.573 5.213 4.640 -0.001 0.000 0.231 93 D C -1.548 174.740 176.300 -0.020 0.000 1.239 93 D CA -0.193 53.818 54.000 0.019 0.000 0.790 93 D CB 2.023 42.855 40.800 0.054 0.000 1.480 93 D HN 0.441 nan 8.370 nan 0.000 0.442 94 S N 0.105 115.781 115.700 -0.041 0.000 2.570 94 S HA 0.797 5.266 4.470 -0.001 0.000 0.286 94 S C -1.410 173.147 174.600 -0.072 0.000 1.099 94 S CA -0.761 57.387 58.200 -0.086 0.000 0.913 94 S CB 2.069 65.211 63.200 -0.096 0.000 1.085 94 S HN 0.397 nan 8.310 nan 0.000 0.480 95 V N 1.872 121.733 119.914 -0.088 0.000 2.733 95 V HA 0.687 4.807 4.120 -0.001 0.000 0.306 95 V C -1.236 174.857 176.094 -0.002 0.000 1.084 95 V CA -0.115 62.171 62.300 -0.023 0.000 0.905 95 V CB 2.185 34.028 31.823 0.034 0.000 1.010 95 V HN 0.951 nan 8.190 nan 0.000 0.424 96 T N 7.823 122.388 114.554 0.019 0.000 2.797 96 T HA 0.737 5.086 4.350 -0.001 0.000 0.279 96 T C -0.799 173.970 174.700 0.116 0.000 0.991 96 T CA -0.106 61.988 62.100 -0.011 0.000 0.979 96 T CB 0.882 69.707 68.868 -0.071 0.000 0.943 96 T HN 0.704 nan 8.240 nan 0.000 0.444 97 F N -0.412 119.554 119.950 0.026 0.000 2.603 97 F HA 0.774 5.301 4.527 -0.001 0.000 0.317 97 F C -0.675 175.150 175.800 0.042 0.000 1.066 97 F CA -1.622 56.402 58.000 0.040 0.000 0.941 97 F CB 0.679 39.719 39.000 0.068 0.000 1.291 97 F HN 0.197 nan 8.300 nan 0.000 0.472 98 D N 1.365 121.854 120.400 0.148 0.000 2.348 98 D HA 0.243 4.883 4.640 -0.001 0.000 0.253 98 D C 1.004 177.356 176.300 0.086 0.000 1.161 98 D CA -0.002 54.029 54.000 0.051 0.000 0.876 98 D CB 1.875 42.720 40.800 0.075 0.000 1.160 98 D HN 0.487 nan 8.370 nan 0.000 0.459 99 V N 2.334 122.224 119.914 -0.039 0.000 3.078 99 V HA -0.181 3.939 4.120 -0.001 0.000 0.265 99 V C 2.113 178.236 176.094 0.048 0.000 1.122 99 V CA 1.702 63.998 62.300 -0.008 0.000 1.141 99 V CB -0.567 31.217 31.823 -0.066 0.000 0.735 99 V HN 0.634 nan 8.190 nan 0.000 0.498 100 S N -0.008 115.721 115.700 0.049 0.000 2.474 100 S HA -0.149 4.321 4.470 -0.001 0.000 0.235 100 S C 1.691 176.333 174.600 0.071 0.000 0.997 100 S CA 0.803 59.034 58.200 0.052 0.000 0.949 100 S CB -0.396 62.830 63.200 0.042 0.000 0.766 100 S HN 0.646 nan 8.310 nan 0.000 0.517 101 K N 0.600 121.058 120.400 0.097 0.000 2.486 101 K HA 0.227 4.547 4.320 -0.001 0.000 0.194 101 K C -0.039 176.596 176.600 0.059 0.000 1.033 101 K CA 0.285 56.626 56.287 0.089 0.000 1.004 101 K CB -0.216 32.351 32.500 0.111 0.000 0.798 101 K HN 0.440 nan 8.250 nan 0.000 0.495 102 L N 1.846 123.094 121.223 0.041 0.000 2.325 102 L HA 0.323 4.662 4.340 -0.001 0.000 0.278 102 L C -0.225 176.721 176.870 0.125 0.000 1.023 102 L CA -0.954 53.879 54.840 -0.011 0.000 0.811 102 L CB 1.491 43.441 42.059 -0.183 0.000 1.249 102 L HN -0.019 nan 8.230 nan 0.000 0.431 103 K N 0.783 121.334 120.400 0.253 0.000 2.281 103 K HA 0.546 4.865 4.320 -0.001 0.000 0.242 103 K C -0.860 175.859 176.600 0.198 0.000 0.971 103 K CA -0.929 55.462 56.287 0.174 0.000 0.834 103 K CB 2.353 34.933 32.500 0.134 0.000 1.181 103 K HN 0.416 nan 8.250 nan 0.000 0.435 104 E N 0.097 120.369 120.200 0.119 0.000 2.354 104 E HA 0.250 4.599 4.350 -0.001 0.000 0.269 104 E C 0.323 176.962 176.600 0.065 0.000 1.036 104 E CA 0.795 57.252 56.400 0.097 0.000 0.876 104 E CB 0.522 30.261 29.700 0.064 0.000 1.009 104 E HN 0.844 nan 8.360 nan 0.000 0.416 105 G N 3.136 111.964 108.800 0.047 0.000 2.137 105 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.237 105 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.237 105 G C -0.076 174.802 174.900 -0.037 0.000 1.002 105 G CA 0.467 45.571 45.100 0.007 0.000 0.702 105 G HN 0.555 nan 8.290 nan 0.000 0.515 106 E N -0.303 119.851 120.200 -0.078 0.000 2.238 106 E HA 0.599 4.949 4.350 -0.001 0.000 0.267 106 E C 0.011 176.348 176.600 -0.437 0.000 0.887 106 E CA -0.762 55.483 56.400 -0.259 0.000 0.769 106 E CB 1.009 30.531 29.700 -0.296 0.000 1.187 106 E HN 0.362 nan 8.360 nan 0.000 0.416 107 Q N 2.309 121.846 119.800 -0.439 0.000 2.257 107 Q HA 0.341 4.680 4.340 -0.001 0.000 0.255 107 Q C -1.352 174.342 176.000 -0.510 0.000 0.920 107 Q CA -0.469 55.135 55.803 -0.331 0.000 0.927 107 Q CB 1.293 29.933 28.738 -0.163 0.000 1.229 107 Q HN 0.427 nan 8.270 nan 0.000 0.433 108 Y N 1.097 121.411 120.300 0.023 0.000 2.509 108 Y HA 0.565 5.115 4.550 -0.000 0.000 0.341 108 Y C -0.082 175.841 175.900 0.040 0.000 1.038 108 Y CA -1.025 57.093 58.100 0.030 0.000 1.089 108 Y CB 1.436 39.915 38.460 0.031 0.000 1.241 108 Y HN 0.392 nan 8.280 nan 0.000 0.468 109 M N 3.622 123.347 119.600 0.209 0.000 2.464 109 M HA 0.404 4.884 4.480 -0.001 0.000 0.308 109 M C -1.185 175.221 176.300 0.177 0.000 1.127 109 M CA -0.924 54.462 55.300 0.144 0.000 0.913 109 M CB 1.746 34.426 32.600 0.133 0.000 1.689 109 M HN 0.643 nan 8.290 nan 0.000 0.445 110 F N 1.625 121.561 119.950 -0.025 0.000 2.492 110 F HA 0.973 5.500 4.527 -0.000 0.000 0.327 110 F C -1.102 174.642 175.800 -0.093 0.000 1.079 110 F CA -1.198 56.507 58.000 -0.492 0.000 0.967 110 F CB 1.184 39.708 39.000 -0.794 0.000 1.169 110 F HN 0.522 nan 8.300 nan 0.000 0.472 111 F N 0.287 120.208 119.950 -0.048 0.000 2.773 111 F HA 0.576 5.102 4.527 -0.001 0.000 0.314 111 F C -1.539 174.438 175.800 0.296 0.000 1.160 111 F CA -1.944 56.158 58.000 0.169 0.000 0.920 111 F CB 0.431 39.446 39.000 0.025 0.000 1.323 111 F HN 0.858 nan 8.300 nan 0.000 0.457 112 C N 1.408 121.021 119.300 0.522 0.000 2.341 112 C HA 0.675 5.135 4.460 -0.001 0.000 0.338 112 C C 1.284 176.509 174.990 0.393 0.000 1.257 112 C CA 0.612 59.882 59.018 0.421 0.000 1.883 112 C CB 0.716 28.660 27.740 0.340 0.000 2.334 112 C HN 1.055 nan 8.230 nan 0.000 0.524 113 T N 1.968 116.716 114.554 0.323 0.000 3.105 113 T HA 0.182 4.531 4.350 -0.001 0.000 0.253 113 T C 0.230 174.986 174.700 0.094 0.000 1.047 113 T CA -0.220 62.029 62.100 0.248 0.000 0.944 113 T CB -0.366 68.649 68.868 0.245 0.000 1.016 113 T HN 0.627 nan 8.240 nan 0.000 0.544 114 F N 3.818 123.720 119.950 -0.080 0.000 2.607 114 F HA 0.309 4.836 4.527 -0.001 0.000 0.374 114 F C -2.300 173.190 175.800 -0.517 0.000 1.104 114 F CA -2.293 55.460 58.000 -0.411 0.000 1.296 114 F CB 0.382 39.024 39.000 -0.597 0.000 1.085 114 F HN -0.035 nan 8.300 nan 0.000 0.584 115 P HA 0.096 nan 4.420 nan 0.000 0.258 115 P C 0.428 177.631 177.300 -0.161 0.000 1.172 115 P CA 1.825 64.585 63.100 -0.566 0.000 0.762 115 P CB 0.169 31.414 31.700 -0.758 0.000 0.764 116 G N 2.560 111.341 108.800 -0.031 0.000 2.253 116 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.251 116 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.251 116 G C 1.060 176.102 174.900 0.237 0.000 0.998 116 G CA 0.176 45.336 45.100 0.100 0.000 0.621 116 G HN 0.664 nan 8.290 nan 0.000 0.524 117 H N 0.858 119.987 119.070 0.100 0.000 2.470 117 H HA 0.053 4.609 4.556 -0.001 0.000 0.289 117 H C 2.867 178.220 175.328 0.042 0.000 1.033 117 H CA 1.142 57.241 56.048 0.085 0.000 1.331 117 H CB 0.211 30.064 29.762 0.151 0.000 1.414 117 H HN 0.628 nan 8.280 nan 0.000 0.545 118 S N 0.876 116.679 115.700 0.172 0.000 2.447 118 S HA -0.071 4.398 4.470 -0.001 0.000 0.233 118 S C 2.289 176.911 174.600 0.036 0.000 1.006 118 S CA 0.561 58.831 58.200 0.116 0.000 0.957 118 S CB -0.104 63.133 63.200 0.060 0.000 0.773 118 S HN 0.411 nan 8.310 nan 0.000 0.507 119 A N 1.671 124.504 122.820 0.021 0.000 1.972 119 A HA 0.202 4.521 4.320 -0.001 0.000 0.219 119 A C 2.167 179.744 177.584 -0.011 0.000 1.169 119 A CA 1.335 53.367 52.037 -0.007 0.000 0.635 119 A CB -0.511 18.486 19.000 -0.005 0.000 0.810 119 A HN 0.607 nan 8.150 nan 0.000 0.446 120 L N -2.465 118.751 121.223 -0.012 0.000 2.537 120 L HA 0.306 4.646 4.340 -0.001 0.000 0.224 120 L C 0.700 177.539 176.870 -0.051 0.000 1.065 120 L CA -0.002 54.814 54.840 -0.040 0.000 0.860 120 L CB -0.051 41.964 42.059 -0.074 0.000 1.086 120 L HN 0.198 nan 8.230 nan 0.000 0.482 121 M N 3.272 122.839 119.600 -0.054 0.000 2.385 121 M HA 0.302 4.782 4.480 -0.001 0.000 0.346 121 M C -0.868 175.552 176.300 0.200 0.000 1.180 121 M CA -0.123 55.112 55.300 -0.109 0.000 1.154 121 M CB 0.642 32.964 32.600 -0.465 0.000 1.251 121 M HN -0.016 nan 8.290 nan 0.000 0.430 122 K N 1.498 122.014 120.400 0.193 0.000 2.587 122 K HA 0.899 5.218 4.320 -0.001 0.000 0.276 122 K C -1.386 175.030 176.600 -0.307 0.000 0.956 122 K CA -0.615 55.680 56.287 0.014 0.000 0.857 122 K CB 1.636 34.134 32.500 -0.003 0.000 1.431 122 K HN 0.540 nan 8.250 nan 0.000 0.420 123 G N 0.023 108.320 108.800 -0.840 0.000 2.550 123 G HA2 0.532 4.491 3.960 -0.001 0.000 0.293 123 G HA3 0.532 4.491 3.960 -0.001 0.000 0.293 123 G C -1.452 173.039 174.900 -0.681 0.000 1.402 123 G CA -0.320 44.244 45.100 -0.893 0.000 0.784 123 G HN 0.915 nan 8.290 nan 0.000 0.482 124 T N -1.628 112.814 114.554 -0.187 0.000 2.867 124 T HA 0.713 5.062 4.350 -0.001 0.000 0.282 124 T C -0.422 174.443 174.700 0.275 0.000 1.000 124 T CA -0.620 61.507 62.100 0.045 0.000 1.042 124 T CB 1.868 70.765 68.868 0.048 0.000 0.973 124 T HN 0.843 nan 8.240 nan 0.000 0.465 125 L N 1.696 123.098 121.223 0.300 0.000 2.362 125 L HA 0.738 5.077 4.340 -0.001 0.000 0.275 125 L C -0.687 176.329 176.870 0.244 0.000 0.998 125 L CA -0.218 54.800 54.840 0.296 0.000 0.820 125 L CB 2.205 44.446 42.059 0.304 0.000 1.270 125 L HN 0.855 nan 8.230 nan 0.000 0.415 126 T N 5.297 119.942 114.554 0.153 0.000 2.893 126 T HA 0.409 4.758 4.350 -0.001 0.000 0.293 126 T C -1.362 173.380 174.700 0.070 0.000 1.027 126 T CA -0.426 61.757 62.100 0.138 0.000 0.988 126 T CB 1.564 70.494 68.868 0.103 0.000 1.043 126 T HN 0.449 nan 8.240 nan 0.000 0.461 127 L N 5.621 126.901 121.223 0.095 0.000 2.262 127 L HA 0.614 4.953 4.340 -0.001 0.000 0.288 127 L C -0.117 176.781 176.870 0.046 0.000 1.035 127 L CA -0.332 54.537 54.840 0.048 0.000 0.820 127 L CB 0.346 42.457 42.059 0.086 0.000 1.204 127 L HN 0.807 nan 8.230 nan 0.000 0.424 128 K N 0.000 120.414 120.400 0.024 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.303 56.287 0.026 0.000 0.838 128 K CB 0.000 32.516 32.500 0.026 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543