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 2cy4_1_A DATA FIRST_RESID 31 DATA SEQUENCE ADVSQYHVNH LVTFCLGEED GVHTVEDASR KLAVXDSQGR VWAQEXLLRV DATA SEQUENCE SPSQVTLLDP VSKEELESYP LDAIVRCDAV XPRGRSRSLL LLVCQEPERA DATA SEQUENCE QPDVHFFQGL LLGAELIRED IQGALQNYR 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.594 177.584 0.017 0.000 1.274 31 A CA 0.000 52.051 52.037 0.023 0.000 0.836 31 A CB 0.000 19.013 19.000 0.021 0.000 0.831 32 D N -0.504 119.904 120.400 0.014 0.000 2.654 32 D HA 0.692 5.332 4.640 -0.000 0.000 0.255 32 D C -0.496 175.803 176.300 -0.001 0.000 1.101 32 D CA -0.810 53.192 54.000 0.003 0.000 1.116 32 D CB 1.295 42.093 40.800 -0.004 0.000 1.348 32 D HN 0.161 nan 8.370 nan 0.000 0.609 33 V N 0.271 120.175 119.914 -0.017 0.000 2.459 33 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 33 V C -0.028 176.029 176.094 -0.062 0.000 1.029 33 V CA -0.486 61.796 62.300 -0.031 0.000 0.874 33 V CB 0.970 32.773 31.823 -0.033 0.000 0.985 33 V HN 0.844 nan 8.190 nan 0.000 0.438 34 S N 3.899 119.546 115.700 -0.087 0.000 2.627 34 S HA 0.851 5.321 4.470 -0.000 0.000 0.283 34 S C -1.090 173.348 174.600 -0.270 0.000 1.127 34 S CA -0.788 57.291 58.200 -0.202 0.000 0.863 34 S CB 2.499 65.582 63.200 -0.196 0.000 1.121 34 S HN 0.719 nan 8.310 nan 0.000 0.479 35 Q N 0.264 119.773 119.800 -0.485 0.000 2.320 35 Q HA 0.562 4.902 4.340 -0.000 0.000 0.272 35 Q C -2.346 173.325 176.000 -0.547 0.000 1.023 35 Q CA -0.611 54.978 55.803 -0.357 0.000 0.855 35 Q CB 1.764 30.377 28.738 -0.208 0.000 1.367 35 Q HN 0.823 nan 8.270 nan 0.000 0.406 36 Y N 0.498 120.742 120.300 -0.092 0.000 2.512 36 Y HA 0.400 4.949 4.550 -0.000 0.000 0.348 36 Y C -0.342 175.493 175.900 -0.107 0.000 0.990 36 Y CA -0.913 57.156 58.100 -0.052 0.000 1.033 36 Y CB 1.753 40.183 38.460 -0.051 0.000 1.259 36 Y HN 0.523 nan 8.280 nan 0.000 0.461 37 H N 2.509 121.666 119.070 0.144 0.000 2.668 37 H HA 0.504 5.060 4.556 -0.000 0.000 0.303 37 H C -0.328 175.064 175.328 0.106 0.000 1.074 37 H CA -0.110 55.997 56.048 0.097 0.000 1.406 37 H CB 1.170 30.976 29.762 0.073 0.000 1.442 37 H HN 0.578 nan 8.280 nan 0.000 0.482 38 V N 1.622 121.634 119.914 0.164 0.000 3.158 38 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 38 V C -0.237 175.996 176.094 0.232 0.000 1.181 38 V CA -1.233 61.166 62.300 0.166 0.000 1.054 38 V CB 2.512 34.379 31.823 0.074 0.000 1.085 38 V HN 0.551 nan 8.190 nan 0.000 0.446 39 N N 1.651 120.508 118.700 0.261 0.000 2.446 39 N HA 0.331 5.071 4.740 -0.000 0.000 0.265 39 N C -0.862 174.863 175.510 0.359 0.000 0.975 39 N CA -0.289 52.923 53.050 0.270 0.000 0.928 39 N CB 0.660 39.262 38.487 0.192 0.000 1.160 39 N HN 0.994 nan 8.380 nan 0.000 0.495 40 H N 3.850 123.109 119.070 0.314 0.000 2.848 40 H HA 0.117 4.673 4.556 -0.000 0.000 0.317 40 H C 0.426 175.793 175.328 0.064 0.000 1.046 40 H CA 0.292 56.454 56.048 0.190 0.000 1.470 40 H CB 0.958 30.831 29.762 0.185 0.000 1.483 40 H HN 0.532 nan 8.280 nan 0.000 0.548 41 L N 4.991 125.927 121.223 -0.478 0.000 2.269 41 L HA 0.103 4.443 4.340 -0.000 0.000 0.200 41 L C 0.306 176.982 176.870 -0.324 0.000 1.069 41 L CA 0.445 55.133 54.840 -0.254 0.000 0.804 41 L CB 0.319 42.280 42.059 -0.163 0.000 0.987 41 L HN 0.490 nan 8.230 nan 0.000 0.468 42 V N -4.765 114.803 119.914 -0.577 0.000 3.167 42 V HA 0.528 4.648 4.120 -0.000 0.000 0.293 42 V C -1.037 174.966 176.094 -0.152 0.000 1.379 42 V CA -0.524 61.684 62.300 -0.153 0.000 1.019 42 V CB 1.809 33.694 31.823 0.103 0.000 1.115 42 V HN -0.077 nan 8.190 nan 0.000 0.442 43 T N 4.535 119.171 114.554 0.137 0.000 2.840 43 T HA 0.865 5.214 4.350 -0.000 0.000 0.287 43 T C -0.980 173.741 174.700 0.035 0.000 0.991 43 T CA -0.171 61.955 62.100 0.044 0.000 0.964 43 T CB 0.896 69.942 68.868 0.297 0.000 0.954 43 T HN 1.213 nan 8.240 nan 0.000 0.438 44 F N 0.002 119.888 119.950 -0.108 0.000 2.626 44 F HA 0.796 5.323 4.527 0.000 0.000 0.311 44 F C -0.514 175.222 175.800 -0.107 0.000 1.088 44 F CA -1.673 56.283 58.000 -0.072 0.000 0.949 44 F CB 0.133 39.104 39.000 -0.048 0.000 1.322 44 F HN 0.402 nan 8.300 nan 0.000 0.461 45 C N 1.967 121.388 119.300 0.200 0.000 2.534 45 C HA 0.573 5.033 4.460 -0.000 0.000 0.385 45 C C 0.400 175.502 174.990 0.186 0.000 1.264 45 C CA -0.911 58.165 59.018 0.097 0.000 2.342 45 C CB 0.615 28.396 27.740 0.070 0.000 2.564 45 C HN 0.727 nan 8.230 nan 0.000 0.603 46 L N 3.131 124.406 121.223 0.087 0.000 2.315 46 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 46 L C 1.118 178.029 176.870 0.068 0.000 1.088 46 L CA 0.205 55.104 54.840 0.099 0.000 0.899 46 L CB -0.318 41.771 42.059 0.049 0.000 1.277 46 L HN 1.026 nan 8.230 nan 0.000 0.431 47 G N 1.540 110.381 108.800 0.069 0.000 2.489 47 G HA2 0.136 4.096 3.960 -0.000 0.000 0.271 47 G HA3 0.136 4.096 3.960 -0.000 0.000 0.271 47 G C 0.467 175.401 174.900 0.056 0.000 1.427 47 G CA -0.261 44.868 45.100 0.050 0.000 1.057 47 G HN 0.662 nan 8.290 nan 0.000 0.532 48 E N -0.593 119.635 120.200 0.047 0.000 2.460 48 E HA 0.062 4.412 4.350 -0.000 0.000 0.200 48 E C -0.066 176.575 176.600 0.068 0.000 1.011 48 E CA 0.335 56.767 56.400 0.054 0.000 0.912 48 E CB 0.558 30.278 29.700 0.033 0.000 0.953 48 E HN 0.510 nan 8.360 nan 0.000 0.494 49 E N 1.383 121.615 120.200 0.053 0.000 3.386 49 E HA 0.028 4.378 4.350 -0.000 0.000 0.236 49 E C -0.819 175.791 176.600 0.017 0.000 1.227 49 E CA 0.004 56.431 56.400 0.045 0.000 0.970 49 E CB 0.650 30.366 29.700 0.027 0.000 1.343 49 E HN 0.165 nan 8.360 nan 0.000 0.397 50 D N -0.344 120.059 120.400 0.005 0.000 2.331 50 D HA 0.104 4.744 4.640 -0.000 0.000 0.300 50 D C 1.349 177.572 176.300 -0.128 0.000 1.090 50 D CA 0.612 54.578 54.000 -0.057 0.000 0.905 50 D CB 0.285 41.050 40.800 -0.057 0.000 1.600 50 D HN 0.374 nan 8.370 nan 0.000 0.511 51 G N 0.057 108.734 108.800 -0.206 0.000 2.163 51 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.213 51 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.213 51 G C -0.128 174.366 174.900 -0.677 0.000 0.991 51 G CA 0.063 44.892 45.100 -0.452 0.000 0.653 51 G HN 0.386 nan 8.290 nan 0.000 0.518 52 V N 1.485 121.136 119.914 -0.439 0.000 2.339 52 V HA 0.461 4.581 4.120 -0.000 0.000 0.261 52 V C 1.007 177.032 176.094 -0.115 0.000 1.058 52 V CA 0.210 62.371 62.300 -0.231 0.000 0.897 52 V CB 0.390 32.203 31.823 -0.017 0.000 1.052 52 V HN 0.515 nan 8.190 nan 0.000 0.480 53 H N 1.476 120.567 119.070 0.034 0.000 2.927 53 H HA 0.147 4.703 4.556 -0.000 0.000 0.255 53 H C 1.194 176.537 175.328 0.026 0.000 0.974 53 H CA 0.497 56.560 56.048 0.024 0.000 1.199 53 H CB 1.111 30.881 29.762 0.013 0.000 1.447 53 H HN 0.677 nan 8.280 nan 0.000 0.467 54 T N -2.127 112.506 114.554 0.131 0.000 2.905 54 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 54 T C 1.333 176.083 174.700 0.083 0.000 1.031 54 T CA -0.669 61.485 62.100 0.090 0.000 1.002 54 T CB 1.607 70.520 68.868 0.075 0.000 1.200 54 T HN -0.134 nan 8.240 nan 0.000 0.560 55 V N 1.011 120.968 119.914 0.073 0.000 2.358 55 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 55 V C 2.707 178.880 176.094 0.131 0.000 1.047 55 V CA 2.003 64.360 62.300 0.095 0.000 1.035 55 V CB -1.068 30.799 31.823 0.073 0.000 0.658 55 V HN 0.869 nan 8.190 nan 0.000 0.452 56 E N 0.251 120.503 120.200 0.086 0.000 2.077 56 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 56 E C 1.929 178.564 176.600 0.058 0.000 0.989 56 E CA 1.408 57.847 56.400 0.065 0.000 0.800 56 E CB -0.424 29.299 29.700 0.038 0.000 0.746 56 E HN 0.570 nan 8.360 nan 0.000 0.452 57 D N 0.099 120.530 120.400 0.051 0.000 2.117 57 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 57 D C 1.838 178.180 176.300 0.068 0.000 0.987 57 D CA 1.506 55.515 54.000 0.016 0.000 0.829 57 D CB -0.401 40.383 40.800 -0.025 0.000 0.961 57 D HN 0.211 nan 8.370 nan 0.000 0.460 58 A N 0.644 123.579 122.820 0.192 0.000 1.883 58 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 58 A C 2.451 180.308 177.584 0.455 0.000 1.186 58 A CA 2.046 54.352 52.037 0.448 0.000 0.624 58 A CB -0.659 18.605 19.000 0.441 0.000 0.822 58 A HN 0.180 nan 8.150 nan 0.000 0.444 59 S N -0.872 115.007 115.700 0.299 0.000 2.368 59 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 59 S C 2.060 176.614 174.600 -0.076 0.000 1.030 59 S CA 1.543 59.738 58.200 -0.008 0.000 0.999 59 S CB -0.327 62.870 63.200 -0.003 0.000 0.844 59 S HN 0.658 nan 8.310 nan 0.000 0.459 60 R N 1.637 122.120 120.500 -0.028 0.000 2.073 60 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 60 R C 2.288 178.524 176.300 -0.107 0.000 1.134 60 R CA 1.705 57.764 56.100 -0.068 0.000 0.952 60 R CB -0.213 30.055 30.300 -0.053 0.000 0.850 60 R HN 0.309 nan 8.270 nan 0.000 0.433 61 K N 0.116 120.445 120.400 -0.119 0.000 2.103 61 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 61 K C 2.002 178.489 176.600 -0.189 0.000 1.048 61 K CA 1.470 57.623 56.287 -0.222 0.000 0.930 61 K CB -0.186 32.043 32.500 -0.451 0.000 0.716 61 K HN 0.196 nan 8.250 nan 0.000 0.444 62 L N 0.889 122.044 121.223 -0.113 0.000 2.017 62 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 62 L C 2.192 178.953 176.870 -0.181 0.000 1.073 62 L CA 2.135 56.886 54.840 -0.148 0.000 0.745 62 L CB -0.843 40.992 42.059 -0.374 0.000 0.894 62 L HN 0.199 nan 8.230 nan 0.000 0.432 63 A N -0.580 122.134 122.820 -0.176 0.000 1.883 63 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 63 A C 1.461 178.965 177.584 -0.134 0.000 1.186 63 A CA 1.458 53.407 52.037 -0.147 0.000 0.624 63 A CB -1.147 17.780 19.000 -0.122 0.000 0.822 63 A HN 0.260 nan 8.150 nan 0.000 0.444 67 S N 0.070 115.686 115.700 -0.140 0.000 2.469 67 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 67 S C 1.409 175.949 174.600 -0.100 0.000 0.998 67 S CA 0.995 59.134 58.200 -0.101 0.000 0.957 67 S CB -0.260 62.892 63.200 -0.081 0.000 0.764 67 S HN 0.379 nan 8.310 nan 0.000 0.514 68 Q N 0.463 120.184 119.800 -0.131 0.000 2.280 68 Q HA 0.324 4.664 4.340 -0.000 0.000 0.201 68 Q C 1.040 176.956 176.000 -0.139 0.000 0.890 68 Q CA 0.119 55.855 55.803 -0.113 0.000 0.947 68 Q CB 0.137 28.807 28.738 -0.113 0.000 1.081 68 Q HN 0.749 nan 8.270 nan 0.000 0.502 69 G N 1.922 110.594 108.800 -0.213 0.000 2.225 69 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 69 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 69 G C 0.513 175.089 174.900 -0.540 0.000 1.024 69 G CA 0.381 45.284 45.100 -0.328 0.000 0.784 69 G HN 0.378 nan 8.290 nan 0.000 0.507 70 R N -1.212 118.987 120.500 -0.501 0.000 2.432 70 R HA 0.350 4.690 4.340 -0.000 0.000 0.260 70 R C 0.148 176.135 176.300 -0.522 0.000 0.935 70 R CA 0.047 55.889 56.100 -0.431 0.000 1.080 70 R CB 1.107 31.277 30.300 -0.217 0.000 1.155 70 R HN 0.286 nan 8.270 nan 0.000 0.531 71 V N 0.776 120.218 119.914 -0.788 0.000 2.407 71 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 71 V C -1.130 174.617 176.094 -0.579 0.000 1.018 71 V CA -0.707 61.284 62.300 -0.515 0.000 0.842 71 V CB 1.167 32.799 31.823 -0.318 0.000 0.996 71 V HN 0.258 nan 8.190 nan 0.000 0.426 72 W N 3.286 124.615 121.300 0.049 0.000 2.499 72 W HA 0.698 5.358 4.660 -0.000 0.000 0.320 72 W C 0.300 176.865 176.519 0.077 0.000 1.010 72 W CA -0.962 56.414 57.345 0.052 0.000 1.267 72 W CB 1.757 31.249 29.460 0.053 0.000 1.316 72 W HN 0.656 nan 8.180 nan 0.000 0.431 73 A N 3.455 126.471 122.820 0.326 0.000 2.561 73 A HA 0.021 4.341 4.320 -0.000 0.000 0.251 73 A C -0.065 177.659 177.584 0.234 0.000 1.062 73 A CA 0.538 52.711 52.037 0.228 0.000 0.761 73 A CB 0.248 19.356 19.000 0.179 0.000 0.986 73 A HN 0.674 nan 8.150 nan 0.000 0.510 74 Q N 2.175 122.128 119.800 0.254 0.000 2.333 74 Q HA 0.310 4.650 4.340 -0.000 0.000 0.268 74 Q C 0.107 176.242 176.000 0.224 0.000 1.007 74 Q CA -0.481 55.457 55.803 0.224 0.000 0.810 74 Q CB 1.050 29.926 28.738 0.230 0.000 1.264 74 Q HN 0.904 nan 8.270 nan 0.000 0.452 78 L N 3.817 124.979 121.223 -0.102 0.000 2.319 78 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 78 L C -0.426 176.442 176.870 -0.004 0.000 1.005 78 L CA -0.442 54.341 54.840 -0.095 0.000 0.828 78 L CB 1.072 43.002 42.059 -0.214 0.000 1.227 78 L HN 0.773 nan 8.230 nan 0.000 0.415 79 R N 4.337 124.818 120.500 -0.032 0.000 2.445 79 R HA 0.699 5.039 4.340 -0.000 0.000 0.308 79 R C -1.810 174.492 176.300 0.003 0.000 0.961 79 R CA -0.567 55.518 56.100 -0.025 0.000 0.862 79 R CB 1.868 32.135 30.300 -0.055 0.000 1.144 79 R HN 0.489 nan 8.270 nan 0.000 0.447 80 V N 4.016 123.946 119.914 0.027 0.000 2.409 80 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 80 V C -0.226 175.874 176.094 0.011 0.000 1.020 80 V CA -0.515 61.806 62.300 0.035 0.000 0.848 80 V CB 1.361 33.242 31.823 0.096 0.000 0.990 80 V HN 0.989 nan 8.190 nan 0.000 0.430 81 S N 4.684 120.385 115.700 0.002 0.000 2.709 81 S HA 0.667 5.137 4.470 -0.000 0.000 0.302 81 S C -2.359 172.250 174.600 0.015 0.000 1.127 81 S CA -1.597 56.605 58.200 0.004 0.000 0.905 81 S CB 2.230 65.428 63.200 -0.003 0.000 1.151 81 S HN 0.370 nan 8.310 nan 0.000 0.510 82 P HA 0.004 nan 4.420 nan 0.000 0.222 82 P C 1.111 178.471 177.300 0.100 0.000 1.147 82 P CA 1.330 64.473 63.100 0.071 0.000 0.790 82 P CB 0.026 31.771 31.700 0.075 0.000 0.780 83 S N -2.949 112.785 115.700 0.057 0.000 2.520 83 S HA 0.145 4.615 4.470 -0.000 0.000 0.219 83 S C 0.586 175.136 174.600 -0.084 0.000 1.028 83 S CA -0.423 57.799 58.200 0.037 0.000 0.921 83 S CB -0.250 63.012 63.200 0.104 0.000 0.844 83 S HN 0.221 nan 8.310 nan 0.000 0.495 84 Q N -0.562 119.205 119.800 -0.055 0.000 2.630 84 Q HA 0.719 5.059 4.340 -0.000 0.000 0.295 84 Q C -1.934 174.052 176.000 -0.023 0.000 0.944 84 Q CA -1.170 54.602 55.803 -0.052 0.000 0.766 84 Q CB 1.700 30.417 28.738 -0.036 0.000 1.471 84 Q HN -0.000 nan 8.270 nan 0.000 0.416 85 V N 1.245 121.171 119.914 0.019 0.000 2.417 85 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 85 V C -0.700 175.408 176.094 0.024 0.000 1.024 85 V CA -0.198 62.124 62.300 0.037 0.000 0.861 85 V CB 1.754 33.623 31.823 0.077 0.000 0.985 85 V HN 0.880 nan 8.190 nan 0.000 0.436 86 T N 6.224 120.762 114.554 -0.027 0.000 2.863 86 T HA 0.679 5.029 4.350 -0.000 0.000 0.285 86 T C -0.574 174.081 174.700 -0.075 0.000 1.009 86 T CA -0.448 61.605 62.100 -0.077 0.000 0.989 86 T CB 1.413 70.234 68.868 -0.077 0.000 1.004 86 T HN 0.341 nan 8.240 nan 0.000 0.455 87 L N 3.638 124.806 121.223 -0.092 0.000 2.313 87 L HA 0.688 5.028 4.340 -0.000 0.000 0.283 87 L C -1.048 175.786 176.870 -0.061 0.000 1.013 87 L CA -0.864 53.942 54.840 -0.057 0.000 0.816 87 L CB 1.050 43.105 42.059 -0.006 0.000 1.236 87 L HN 0.365 nan 8.230 nan 0.000 0.419 88 L N 1.760 122.951 121.223 -0.053 0.000 2.327 88 L HA 0.490 4.830 4.340 -0.000 0.000 0.258 88 L C -0.306 176.544 176.870 -0.033 0.000 1.024 88 L CA -0.516 54.294 54.840 -0.049 0.000 0.825 88 L CB 1.775 43.798 42.059 -0.060 0.000 1.386 88 L HN 0.450 nan 8.230 nan 0.000 0.417 89 D N 1.022 121.408 120.400 -0.022 0.000 2.277 89 D HA 0.193 4.832 4.640 -0.000 0.000 0.249 89 D C -1.928 174.372 176.300 -0.001 0.000 1.134 89 D CA -1.465 52.534 54.000 -0.002 0.000 0.863 89 D CB 2.291 43.092 40.800 0.002 0.000 1.143 89 D HN 0.233 nan 8.370 nan 0.000 0.458 90 P HA -0.130 nan 4.420 nan 0.000 0.217 90 P C 1.450 178.783 177.300 0.055 0.000 1.150 90 P CA 0.584 63.713 63.100 0.048 0.000 0.832 90 P CB 0.383 32.167 31.700 0.139 0.000 0.787 91 V N 0.402 120.344 119.914 0.046 0.000 2.251 91 V HA -0.200 3.920 4.120 -0.000 0.000 0.237 91 V C 2.649 178.754 176.094 0.019 0.000 1.040 91 V CA 2.409 64.730 62.300 0.034 0.000 1.005 91 V CB -1.893 29.948 31.823 0.030 0.000 0.645 91 V HN 0.210 nan 8.190 nan 0.000 0.458 92 S N 0.017 115.724 115.700 0.012 0.000 2.365 92 S HA -0.310 4.160 4.470 -0.000 0.000 0.225 92 S C 1.453 176.052 174.600 -0.002 0.000 1.039 92 S CA 1.847 60.049 58.200 0.004 0.000 1.033 92 S CB -0.356 62.845 63.200 0.001 0.000 0.887 92 S HN 0.488 nan 8.310 nan 0.000 0.447 93 K N 0.595 120.991 120.400 -0.006 0.000 3.395 93 K HA -0.084 4.236 4.320 -0.000 0.000 0.293 93 K C -1.094 175.492 176.600 -0.022 0.000 1.344 93 K CA 1.073 57.351 56.287 -0.016 0.000 0.864 93 K CB -1.900 30.593 32.500 -0.012 0.000 1.483 93 K HN 0.823 nan 8.250 nan 0.000 0.497 94 E N 0.981 121.168 120.200 -0.021 0.000 2.179 94 E HA 0.208 4.558 4.350 -0.000 0.000 0.275 94 E C -0.548 176.031 176.600 -0.035 0.000 0.945 94 E CA -0.904 55.481 56.400 -0.026 0.000 0.792 94 E CB 1.146 30.834 29.700 -0.020 0.000 1.125 94 E HN 0.123 nan 8.360 nan 0.000 0.397 95 E N 2.064 122.237 120.200 -0.045 0.000 2.568 95 E HA -0.106 4.244 4.350 -0.000 0.000 0.262 95 E C 0.441 177.004 176.600 -0.061 0.000 0.961 95 E CA 0.491 56.855 56.400 -0.061 0.000 0.945 95 E CB 0.565 30.223 29.700 -0.070 0.000 0.924 95 E HN 0.461 nan 8.360 nan 0.000 0.467 96 L N 1.390 122.569 121.223 -0.073 0.000 2.685 96 L HA 0.275 4.615 4.340 -0.000 0.000 0.235 96 L C 0.478 177.288 176.870 -0.100 0.000 1.070 96 L CA 0.037 54.836 54.840 -0.068 0.000 0.888 96 L CB 0.431 42.457 42.059 -0.055 0.000 1.203 96 L HN 0.411 nan 8.230 nan 0.000 0.499 97 E N -0.484 119.627 120.200 -0.149 0.000 2.380 97 E HA 0.472 4.822 4.350 -0.000 0.000 0.281 97 E C -1.532 174.843 176.600 -0.374 0.000 0.999 97 E CA -0.249 55.991 56.400 -0.268 0.000 0.800 97 E CB 2.168 31.703 29.700 -0.275 0.000 1.228 97 E HN -0.135 nan 8.360 nan 0.000 0.436 98 S N 2.802 118.190 115.700 -0.520 0.000 2.575 98 S HA 0.629 5.099 4.470 -0.000 0.000 0.278 98 S C -1.861 172.381 174.600 -0.596 0.000 1.139 98 S CA -0.465 57.475 58.200 -0.433 0.000 0.954 98 S CB 0.274 63.345 63.200 -0.215 0.000 1.054 98 S HN 0.417 nan 8.310 nan 0.000 0.483 99 Y N 4.694 124.963 120.300 -0.051 0.000 2.376 99 Y HA 0.402 4.952 4.550 -0.000 0.000 0.326 99 Y C -2.060 173.791 175.900 -0.082 0.000 0.970 99 Y CA -2.119 55.949 58.100 -0.054 0.000 1.248 99 Y CB 1.482 39.909 38.460 -0.055 0.000 1.117 99 Y HN 0.483 nan 8.280 nan 0.000 0.476 100 P HA -0.004 nan 4.420 nan 0.000 0.268 100 P C 0.735 177.959 177.300 -0.126 0.000 1.208 100 P CA 0.070 63.144 63.100 -0.044 0.000 0.777 100 P CB 1.431 33.126 31.700 -0.009 0.000 0.875 101 L N 1.191 122.191 121.223 -0.372 0.000 2.265 101 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 101 L C 1.924 178.575 176.870 -0.365 0.000 1.117 101 L CA 1.518 56.076 54.840 -0.470 0.000 0.782 101 L CB -0.851 40.709 42.059 -0.833 0.000 0.914 101 L HN 0.471 nan 8.230 nan 0.000 0.441 102 D N 0.227 120.449 120.400 -0.296 0.000 2.347 102 D HA -0.101 4.538 4.640 -0.000 0.000 0.215 102 D C 1.704 177.996 176.300 -0.013 0.000 0.976 102 D CA 0.964 54.943 54.000 -0.035 0.000 0.884 102 D CB 0.233 41.118 40.800 0.142 0.000 0.915 102 D HN 0.299 nan 8.370 nan 0.000 0.526 103 A N 0.496 123.302 122.820 -0.023 0.000 2.275 103 A HA 0.241 4.561 4.320 -0.000 0.000 0.212 103 A C 1.097 178.652 177.584 -0.048 0.000 1.201 103 A CA -0.317 51.724 52.037 0.007 0.000 0.843 103 A CB -0.176 18.873 19.000 0.081 0.000 0.873 103 A HN 0.149 nan 8.150 nan 0.000 0.492 104 I N 0.178 120.700 120.570 -0.080 0.000 2.331 104 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 104 I C 1.080 177.146 176.117 -0.085 0.000 0.998 104 I CA -0.373 60.855 61.300 -0.120 0.000 1.267 104 I CB 1.919 39.842 38.000 -0.127 0.000 1.386 104 I HN -0.033 nan 8.210 nan 0.000 0.476 105 V N 6.117 125.975 119.914 -0.092 0.000 2.426 105 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 105 V C 0.693 176.750 176.094 -0.063 0.000 1.036 105 V CA 1.090 63.350 62.300 -0.067 0.000 1.044 105 V CB -0.414 31.366 31.823 -0.072 0.000 0.688 105 V HN 0.898 nan 8.190 nan 0.000 0.462 106 R N -1.379 119.072 120.500 -0.081 0.000 2.728 106 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 106 R C -1.904 174.349 176.300 -0.079 0.000 1.030 106 R CA -0.599 55.460 56.100 -0.068 0.000 0.876 106 R CB 1.525 31.789 30.300 -0.061 0.000 1.259 106 R HN 0.071 nan 8.270 nan 0.000 0.468 107 C N 1.295 120.557 119.300 -0.062 0.000 2.642 107 C HA 0.664 5.124 4.460 -0.000 0.000 0.344 107 C C -1.834 173.131 174.990 -0.041 0.000 1.110 107 C CA -0.060 58.923 59.018 -0.058 0.000 1.298 107 C CB 0.943 28.648 27.740 -0.058 0.000 1.827 107 C HN 0.971 nan 8.230 nan 0.000 0.467 108 D N 2.806 123.187 120.400 -0.032 0.000 2.596 108 D HA 0.684 5.324 4.640 -0.000 0.000 0.234 108 D C -0.912 175.396 176.300 0.013 0.000 1.181 108 D CA -0.256 53.738 54.000 -0.010 0.000 0.856 108 D CB 1.841 42.638 40.800 -0.004 0.000 1.498 108 D HN 0.843 nan 8.370 nan 0.000 0.446 109 A N 0.873 123.704 122.820 0.020 0.000 2.260 109 A HA 0.692 5.012 4.320 -0.000 0.000 0.314 109 A C -0.633 176.984 177.584 0.054 0.000 1.257 109 A CA -0.345 51.714 52.037 0.035 0.000 0.871 109 A CB 0.445 19.453 19.000 0.012 0.000 1.166 109 A HN 0.344 nan 8.150 nan 0.000 0.522 113 R N 0.441 120.926 120.500 -0.026 0.000 2.585 113 R HA 0.398 4.738 4.340 -0.000 0.000 0.275 113 R C 1.237 177.516 176.300 -0.035 0.000 1.018 113 R CA 1.499 57.585 56.100 -0.024 0.000 1.072 113 R CB -0.076 30.213 30.300 -0.019 0.000 0.953 113 R HN 0.945 nan 8.270 nan 0.000 0.419 114 G N 2.370 111.153 108.800 -0.029 0.000 2.376 114 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.208 114 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.208 114 G C 0.188 175.070 174.900 -0.031 0.000 1.032 114 G CA -0.384 44.697 45.100 -0.032 0.000 0.641 114 G HN 0.531 nan 8.290 nan 0.000 0.503 115 R N 0.370 120.849 120.500 -0.035 0.000 2.700 115 R HA 0.696 5.036 4.340 -0.000 0.000 0.253 115 R C 1.281 177.571 176.300 -0.016 0.000 1.091 115 R CA 0.058 56.140 56.100 -0.029 0.000 1.104 115 R CB 1.207 31.480 30.300 -0.044 0.000 1.202 115 R HN 0.439 nan 8.270 nan 0.000 0.532 116 S N -0.808 114.886 115.700 -0.009 0.000 2.628 116 S HA 0.195 4.665 4.470 -0.000 0.000 0.246 116 S C 0.474 175.077 174.600 0.004 0.000 1.062 116 S CA -0.538 57.661 58.200 -0.002 0.000 1.028 116 S CB 0.477 63.677 63.200 0.001 0.000 0.985 116 S HN 0.371 nan 8.310 nan 0.000 0.551 117 R N 1.913 122.416 120.500 0.005 0.000 2.346 117 R HA 0.600 4.940 4.340 -0.000 0.000 0.311 117 R C -0.606 175.703 176.300 0.016 0.000 0.983 117 R CA -0.279 55.829 56.100 0.013 0.000 0.880 117 R CB 1.491 31.802 30.300 0.018 0.000 1.100 117 R HN 0.117 nan 8.270 nan 0.000 0.453 118 S N 2.533 118.247 115.700 0.023 0.000 2.566 118 S HA 0.138 4.608 4.470 -0.000 0.000 0.280 118 S C 0.229 174.861 174.600 0.054 0.000 1.343 118 S CA -0.125 58.096 58.200 0.035 0.000 1.036 118 S CB 0.381 63.601 63.200 0.033 0.000 0.866 118 S HN 0.304 nan 8.310 nan 0.000 0.526 119 L N 2.455 123.729 121.223 0.085 0.000 2.331 119 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 119 L C -0.454 176.531 176.870 0.191 0.000 1.022 119 L CA -0.958 53.969 54.840 0.146 0.000 0.812 119 L CB 1.296 43.450 42.059 0.158 0.000 1.257 119 L HN 0.451 nan 8.230 nan 0.000 0.435 120 L N 3.484 124.842 121.223 0.225 0.000 2.281 120 L HA 0.419 4.759 4.340 -0.000 0.000 0.285 120 L C -0.703 176.310 176.870 0.240 0.000 1.074 120 L CA -0.063 54.891 54.840 0.191 0.000 0.817 120 L CB 1.196 43.349 42.059 0.155 0.000 1.168 120 L HN 0.447 nan 8.230 nan 0.000 0.434 121 L N 6.344 127.615 121.223 0.079 0.000 2.307 121 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 121 L C -1.548 175.255 176.870 -0.111 0.000 1.023 121 L CA -0.071 54.664 54.840 -0.174 0.000 0.810 121 L CB 1.281 43.188 42.059 -0.254 0.000 1.231 121 L HN 0.651 nan 8.230 nan 0.000 0.423 122 L N 5.798 126.948 121.223 -0.121 0.000 2.409 122 L HA 0.636 4.976 4.340 -0.000 0.000 0.272 122 L C -1.286 175.496 176.870 -0.146 0.000 0.980 122 L CA -0.768 54.045 54.840 -0.046 0.000 0.826 122 L CB 2.275 44.419 42.059 0.141 0.000 1.268 122 L HN 0.433 nan 8.230 nan 0.000 0.407 123 V N 2.992 122.803 119.914 -0.172 0.000 2.495 123 V HA 0.539 4.659 4.120 -0.000 0.000 0.298 123 V C -0.398 175.582 176.094 -0.190 0.000 1.031 123 V CA -0.391 61.779 62.300 -0.216 0.000 0.871 123 V CB 1.713 33.424 31.823 -0.187 0.000 0.988 123 V HN 0.853 nan 8.190 nan 0.000 0.432 124 C N 3.302 122.476 119.300 -0.209 0.000 3.080 124 C HA 0.754 5.214 4.460 -0.000 0.000 0.307 124 C C -0.423 174.505 174.990 -0.104 0.000 1.311 124 C CA -0.797 58.097 59.018 -0.207 0.000 1.533 124 C CB 1.927 29.412 27.740 -0.425 0.000 1.970 124 C HN 0.834 nan 8.230 nan 0.000 0.467 125 Q N 1.095 120.868 119.800 -0.044 0.000 2.695 125 Q HA 0.321 4.661 4.340 -0.000 0.000 0.246 125 Q C -0.838 175.197 176.000 0.059 0.000 0.961 125 Q CA 0.194 56.000 55.803 0.005 0.000 0.708 125 Q CB 0.437 29.171 28.738 -0.006 0.000 1.282 125 Q HN 0.726 nan 8.270 nan 0.000 0.482 126 E N 4.089 124.355 120.200 0.109 0.000 2.413 126 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 126 E C -1.666 174.977 176.600 0.072 0.000 1.015 126 E CA -1.330 55.146 56.400 0.127 0.000 0.916 126 E CB 0.686 30.471 29.700 0.141 0.000 0.947 126 E HN 0.487 nan 8.360 nan 0.000 0.440 127 P HA -0.240 nan 4.420 nan 0.000 0.214 127 P C 0.632 177.953 177.300 0.035 0.000 1.163 127 P CA 1.463 64.589 63.100 0.042 0.000 0.883 127 P CB 0.109 31.832 31.700 0.039 0.000 0.788 128 E N -0.533 119.688 120.200 0.035 0.000 2.331 128 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 128 E C 0.675 177.293 176.600 0.031 0.000 1.008 128 E CA 0.689 57.106 56.400 0.029 0.000 0.843 128 E CB -0.510 29.206 29.700 0.026 0.000 0.761 128 E HN 0.267 nan 8.360 nan 0.000 0.507 129 R N 0.156 120.679 120.500 0.038 0.000 2.457 129 R HA 0.447 4.787 4.340 -0.000 0.000 0.284 129 R C 0.765 177.082 176.300 0.028 0.000 1.024 129 R CA 0.203 56.325 56.100 0.036 0.000 1.025 129 R CB 1.157 31.484 30.300 0.046 0.000 1.063 129 R HN 0.121 nan 8.270 nan 0.000 0.493 130 A N 2.595 125.430 122.820 0.025 0.000 1.968 130 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 130 A C 0.329 177.924 177.584 0.019 0.000 1.169 130 A CA 1.112 53.161 52.037 0.020 0.000 0.638 130 A CB 0.166 19.178 19.000 0.019 0.000 0.812 130 A HN 0.683 nan 8.150 nan 0.000 0.446 131 Q N -0.973 118.838 119.800 0.019 0.000 2.433 131 Q HA 0.477 4.817 4.340 -0.000 0.000 0.279 131 Q C -2.815 173.186 176.000 0.002 0.000 1.105 131 Q CA -2.284 53.527 55.803 0.013 0.000 0.815 131 Q CB 2.476 31.225 28.738 0.019 0.000 1.403 131 Q HN 0.138 nan 8.270 nan 0.000 0.435 132 P HA 0.227 nan 4.420 nan 0.000 0.278 132 P C -1.031 176.214 177.300 -0.093 0.000 1.266 132 P CA -0.296 62.776 63.100 -0.046 0.000 0.807 132 P CB 0.961 32.630 31.700 -0.052 0.000 1.094 133 D N -0.569 119.725 120.400 -0.177 0.000 2.433 133 D HA 0.392 5.032 4.640 -0.000 0.000 0.236 133 D C -0.668 175.280 176.300 -0.587 0.000 1.026 133 D CA -0.456 53.335 54.000 -0.349 0.000 0.884 133 D CB 2.410 42.976 40.800 -0.389 0.000 1.384 133 D HN -0.014 nan 8.370 nan 0.000 0.477 134 V N 2.044 121.447 119.914 -0.851 0.000 2.483 134 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 134 V C -0.420 174.974 176.094 -1.166 0.000 1.035 134 V CA -0.525 61.162 62.300 -1.023 0.000 0.896 134 V CB 1.573 32.573 31.823 -1.372 0.000 0.986 134 V HN 0.474 nan 8.190 nan 0.000 0.447 135 H N 4.251 122.936 119.070 -0.641 0.000 2.589 135 H HA 0.486 5.042 4.556 -0.000 0.000 0.351 135 H C -1.393 173.512 175.328 -0.704 0.000 1.074 135 H CA -0.445 55.254 56.048 -0.581 0.000 1.203 135 H CB 1.809 31.351 29.762 -0.367 0.000 1.558 135 H HN 0.444 nan 8.280 nan 0.000 0.522 136 F N 2.640 122.263 119.950 -0.544 0.000 2.458 136 F HA 0.403 4.931 4.527 0.000 0.000 0.336 136 F C -0.403 175.013 175.800 -0.640 0.000 1.114 136 F CA -0.546 57.212 58.000 -0.402 0.000 0.987 136 F CB 1.034 39.893 39.000 -0.234 0.000 1.130 136 F HN 0.314 nan 8.300 nan 0.000 0.458 137 F N 0.616 120.654 119.950 0.146 0.000 2.577 137 F HA 0.488 5.015 4.527 0.000 0.000 0.318 137 F C -0.281 175.563 175.800 0.074 0.000 1.065 137 F CA -1.093 56.950 58.000 0.072 0.000 0.929 137 F CB 1.624 40.663 39.000 0.065 0.000 1.237 137 F HN 0.287 nan 8.300 nan 0.000 0.468 138 Q N 0.463 120.416 119.800 0.256 0.000 2.243 138 Q HA 0.345 4.685 4.340 -0.000 0.000 0.252 138 Q C 0.909 177.001 176.000 0.152 0.000 0.909 138 Q CA -0.206 55.691 55.803 0.157 0.000 0.922 138 Q CB 1.738 30.547 28.738 0.117 0.000 1.215 138 Q HN 1.024 nan 8.270 nan 0.000 0.427 139 G N 2.235 111.093 108.800 0.096 0.000 2.712 139 G HA2 0.023 3.983 3.960 -0.000 0.000 0.212 139 G HA3 0.023 3.983 3.960 -0.000 0.000 0.212 139 G C 0.470 175.406 174.900 0.059 0.000 1.142 139 G CA -0.077 45.050 45.100 0.044 0.000 0.789 139 G HN 0.463 nan 8.290 nan 0.000 0.535 140 L N -1.865 119.402 121.223 0.074 0.000 7.382 140 L HA -0.241 4.099 4.340 -0.000 0.000 0.055 140 L C 1.950 178.857 176.870 0.061 0.000 1.434 140 L CA 1.241 56.126 54.840 0.074 0.000 1.563 140 L CB -1.632 40.487 42.059 0.100 0.000 2.813 140 L HN 0.192 nan 8.230 nan 0.000 1.135 141 L N -0.585 120.676 121.223 0.064 0.000 1.989 141 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 141 L C 2.297 179.203 176.870 0.059 0.000 1.071 141 L CA 2.271 57.144 54.840 0.054 0.000 0.749 141 L CB -0.464 41.625 42.059 0.050 0.000 0.890 141 L HN 0.480 nan 8.230 nan 0.000 0.431 142 L N -0.505 120.770 121.223 0.086 0.000 2.141 142 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 142 L C 1.119 178.013 176.870 0.040 0.000 1.094 142 L CA 0.502 55.397 54.840 0.091 0.000 0.763 142 L CB -1.074 41.098 42.059 0.189 0.000 0.908 142 L HN 0.575 nan 8.230 nan 0.000 0.437 143 G N -1.847 106.965 108.800 0.019 0.000 2.692 143 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 143 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 143 G C 0.506 175.368 174.900 -0.063 0.000 1.243 143 G CA -0.326 44.770 45.100 -0.007 0.000 0.782 143 G HN 0.186 nan 8.290 nan 0.000 0.625 144 A N 0.241 123.040 122.820 -0.036 0.000 1.902 144 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 144 A C 2.169 179.710 177.584 -0.072 0.000 1.181 144 A CA 2.354 54.361 52.037 -0.050 0.000 0.623 144 A CB -0.350 18.659 19.000 0.014 0.000 0.818 144 A HN 0.813 nan 8.150 nan 0.000 0.443 145 E N -0.229 119.946 120.200 -0.042 0.000 2.085 145 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 145 E C 2.008 178.573 176.600 -0.058 0.000 0.994 145 E CA 0.873 57.251 56.400 -0.037 0.000 0.801 145 E CB -0.382 29.309 29.700 -0.014 0.000 0.743 145 E HN 0.647 nan 8.360 nan 0.000 0.453 146 L N 0.388 121.568 121.223 -0.071 0.000 2.056 146 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 146 L C 2.382 179.151 176.870 -0.168 0.000 1.078 146 L CA 0.979 55.778 54.840 -0.067 0.000 0.749 146 L CB -0.191 41.852 42.059 -0.027 0.000 0.901 146 L HN 0.125 nan 8.230 nan 0.000 0.433 147 I N -0.586 119.772 120.570 -0.353 0.000 2.252 147 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 147 I C 2.783 178.756 176.117 -0.240 0.000 1.102 147 I CA 1.016 61.989 61.300 -0.545 0.000 1.385 147 I CB -0.472 37.114 38.000 -0.690 0.000 1.064 147 I HN 0.307 nan 8.210 nan 0.000 0.414 148 R N 1.399 121.804 120.500 -0.159 0.000 2.083 148 R HA -0.264 4.076 4.340 -0.000 0.000 0.237 148 R C 2.191 178.456 176.300 -0.058 0.000 1.137 148 R CA 2.245 58.292 56.100 -0.088 0.000 0.951 148 R CB -0.370 29.897 30.300 -0.055 0.000 0.851 148 R HN 0.445 nan 8.270 nan 0.000 0.434 149 E N 0.170 120.342 120.200 -0.047 0.000 2.058 149 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 149 E C 1.651 178.248 176.600 -0.004 0.000 0.997 149 E CA 1.781 58.170 56.400 -0.018 0.000 0.801 149 E CB -0.251 29.445 29.700 -0.007 0.000 0.746 149 E HN 0.300 nan 8.360 nan 0.000 0.450 150 D N 0.449 120.849 120.400 0.001 0.000 2.092 150 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 150 D C 2.061 178.374 176.300 0.022 0.000 0.994 150 D CA 1.302 55.329 54.000 0.044 0.000 0.828 150 D CB -0.252 40.625 40.800 0.128 0.000 0.963 150 D HN 0.311 nan 8.370 nan 0.000 0.450 151 I N -0.073 120.490 120.570 -0.012 0.000 2.179 151 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 151 I C 2.499 178.606 176.117 -0.017 0.000 1.088 151 I CA 0.895 62.182 61.300 -0.022 0.000 1.357 151 I CB -0.261 37.706 38.000 -0.054 0.000 1.051 151 I HN 0.075 nan 8.210 nan 0.000 0.409 152 Q N 1.137 120.926 119.800 -0.018 0.000 2.096 152 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 152 Q C 2.097 178.102 176.000 0.008 0.000 0.982 152 Q CA 2.134 57.932 55.803 -0.008 0.000 0.850 152 Q CB -0.641 28.092 28.738 -0.009 0.000 0.901 152 Q HN 0.512 nan 8.270 nan 0.000 0.422 153 G N -0.368 108.440 108.800 0.014 0.000 2.418 153 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 153 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 153 G C 1.454 176.374 174.900 0.035 0.000 1.158 153 G CA 0.892 46.007 45.100 0.025 0.000 0.771 153 G HN 0.512 nan 8.290 nan 0.000 0.545 154 A N 0.563 123.402 122.820 0.030 0.000 1.933 154 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 154 A C 2.435 180.051 177.584 0.052 0.000 1.175 154 A CA 1.224 53.284 52.037 0.038 0.000 0.628 154 A CB -0.393 18.617 19.000 0.016 0.000 0.814 154 A HN 0.358 nan 8.150 nan 0.000 0.444 155 L N -0.901 120.337 121.223 0.025 0.000 2.046 155 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 155 L C 2.950 179.876 176.870 0.092 0.000 1.077 155 L CA 1.765 56.626 54.840 0.035 0.000 0.747 155 L CB -0.637 41.424 42.059 0.004 0.000 0.896 155 L HN 0.514 nan 8.230 nan 0.000 0.432 156 Q N -0.426 119.413 119.800 0.065 0.000 2.016 156 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 156 Q C 2.077 178.124 176.000 0.077 0.000 0.978 156 Q CA 1.648 57.488 55.803 0.062 0.000 0.833 156 Q CB -0.370 28.391 28.738 0.038 0.000 0.895 156 Q HN 0.474 nan 8.270 nan 0.000 0.427 157 N N 0.011 118.759 118.700 0.079 0.000 2.205 157 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 157 N C 1.627 177.202 175.510 0.107 0.000 1.015 157 N CA 1.057 54.153 53.050 0.076 0.000 0.862 157 N CB -0.057 38.472 38.487 0.071 0.000 0.986 157 N HN 0.283 nan 8.380 nan 0.000 0.429 158 Y N 1.136 121.440 120.300 0.006 0.000 2.373 158 Y HA 0.063 4.613 4.550 0.000 0.000 0.293 158 Y C 1.198 177.101 175.900 0.005 0.000 1.129 158 Y CA 0.854 58.958 58.100 0.006 0.000 1.226 158 Y CB 0.149 38.614 38.460 0.009 0.000 1.000 158 Y HN -0.006 nan 8.280 nan 0.000 0.549 159 R N 0.000 120.584 120.500 0.140 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 56.137 56.100 0.061 0.000 0.921 159 R CB 0.000 30.353 30.300 0.089 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535