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 3i4q_1_A DATA FIRST_RESID 3 DATA SEQUENCE YNTIPAGKDL PNDIYVAIEI PANASPIKYE IDXXXDALLV DRFXATPXFY DATA SEQUENCE PANYGYINNT LADDGDALDV LVITPYPVAP GSVIRARPVG VLKXSDEAGG DATA SEQUENCE DEKLLAVPHE KLTQLYNDIH DIDDVPQLLK DQIVHFFEHY KDLEXGKWVK DATA SEQUENCE VEGWENADAA RAAIVKSAAA YKG 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.923 175.900 0.038 0.000 1.272 3 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 3 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 4 N N 1.167 119.972 118.700 0.174 0.000 2.289 4 N HA -0.113 4.636 4.740 0.015 0.000 0.184 4 N C 1.448 177.002 175.510 0.073 0.000 1.016 4 N CA 2.144 55.265 53.050 0.119 0.000 0.872 4 N CB 0.020 38.564 38.487 0.096 0.000 0.973 4 N HN 0.490 nan 8.380 nan 0.000 0.433 5 T N -2.886 111.691 114.554 0.038 0.000 3.105 5 T HA 0.312 4.671 4.350 0.015 0.000 0.253 5 T C 0.687 175.372 174.700 -0.024 0.000 1.047 5 T CA -0.398 61.706 62.100 0.006 0.000 0.944 5 T CB -0.369 68.489 68.868 -0.016 0.000 1.016 5 T HN 0.021 nan 8.240 nan 0.000 0.544 6 I N 3.700 124.255 120.570 -0.025 0.000 2.496 6 I HA 0.300 4.479 4.170 0.015 0.000 0.285 6 I C -2.075 174.015 176.117 -0.046 0.000 1.080 6 I CA -2.600 58.651 61.300 -0.081 0.000 1.404 6 I CB 0.879 38.828 38.000 -0.085 0.000 1.403 6 I HN 0.046 nan 8.210 nan 0.000 0.539 7 P HA 0.080 nan 4.420 nan 0.000 0.274 7 P C 0.200 177.572 177.300 0.121 0.000 1.237 7 P CA -0.326 62.810 63.100 0.060 0.000 0.793 7 P CB 0.885 32.665 31.700 0.134 0.000 0.977 8 A N 1.765 124.623 122.820 0.064 0.000 1.972 8 A HA 0.280 4.609 4.320 0.015 0.000 0.219 8 A C 1.081 178.712 177.584 0.078 0.000 1.169 8 A CA 1.835 53.895 52.037 0.038 0.000 0.635 8 A CB -1.131 17.861 19.000 -0.014 0.000 0.810 8 A HN 0.769 nan 8.150 nan 0.000 0.446 9 G N -2.740 106.118 108.800 0.095 0.000 2.377 9 G HA2 0.374 4.343 3.960 0.015 0.000 0.297 9 G HA3 0.374 4.343 3.960 0.015 0.000 0.297 9 G C -0.012 174.829 174.900 -0.099 0.000 1.547 9 G CA -0.100 44.931 45.100 -0.116 0.000 0.833 9 G HN -0.014 nan 8.290 nan 0.000 0.583 10 K N -0.880 119.348 120.400 -0.286 0.000 2.148 10 K HA 0.001 4.331 4.320 0.015 0.000 0.204 10 K C -0.003 176.549 176.600 -0.081 0.000 1.050 10 K CA 1.378 57.585 56.287 -0.134 0.000 0.942 10 K CB 0.216 32.594 32.500 -0.203 0.000 0.724 10 K HN 0.375 nan 8.250 nan 0.000 0.446 11 D N 0.064 120.406 120.400 -0.097 0.000 2.634 11 D HA 0.132 4.781 4.640 0.015 0.000 0.236 11 D C -0.882 175.391 176.300 -0.044 0.000 1.323 11 D CA -0.169 53.802 54.000 -0.049 0.000 0.884 11 D CB 0.178 40.957 40.800 -0.035 0.000 1.496 11 D HN -0.100 nan 8.370 nan 0.000 0.525 12 L N 2.688 123.891 121.223 -0.033 0.000 2.483 12 L HA 0.274 4.623 4.340 0.015 0.000 0.275 12 L C -0.785 176.078 176.870 -0.012 0.000 1.220 12 L CA -0.819 54.006 54.840 -0.024 0.000 0.833 12 L CB 0.396 42.448 42.059 -0.012 0.000 1.102 12 L HN 0.315 nan 8.230 nan 0.000 0.490 13 P HA 0.043 nan 4.420 nan 0.000 0.261 13 P C 0.517 177.807 177.300 -0.016 0.000 1.268 13 P CA 0.371 63.464 63.100 -0.011 0.000 0.833 13 P CB 0.340 32.039 31.700 -0.002 0.000 1.231 14 N N 0.275 118.967 118.700 -0.013 0.000 2.373 14 N HA -0.024 4.725 4.740 0.015 0.000 0.181 14 N C -0.332 175.174 175.510 -0.008 0.000 1.082 14 N CA 0.382 53.428 53.050 -0.007 0.000 0.885 14 N CB 0.014 38.503 38.487 0.003 0.000 0.977 14 N HN -0.080 nan 8.380 nan 0.000 0.462 15 D N 0.666 121.046 120.400 -0.034 0.000 2.420 15 D HA 0.207 4.856 4.640 0.015 0.000 0.255 15 D C -0.633 175.557 176.300 -0.183 0.000 1.185 15 D CA -0.483 53.479 54.000 -0.063 0.000 0.904 15 D CB 0.278 41.046 40.800 -0.054 0.000 1.102 15 D HN 0.266 nan 8.370 nan 0.000 0.534 16 I N -0.963 119.488 120.570 -0.200 0.000 3.067 16 I HA 0.644 4.823 4.170 0.015 0.000 0.312 16 I C -1.239 174.679 176.117 -0.331 0.000 1.073 16 I CA -1.043 60.124 61.300 -0.221 0.000 1.016 16 I CB 1.866 39.807 38.000 -0.098 0.000 1.227 16 I HN -0.030 nan 8.210 nan 0.000 0.456 17 Y N 2.185 122.443 120.300 -0.071 0.000 2.352 17 Y HA 0.625 5.183 4.550 0.014 0.000 0.339 17 Y C -0.260 175.555 175.900 -0.141 0.000 0.992 17 Y CA -0.919 57.124 58.100 -0.095 0.000 1.100 17 Y CB 2.053 40.456 38.460 -0.095 0.000 1.192 17 Y HN 0.248 nan 8.280 nan 0.000 0.458 18 V N 3.422 123.343 119.914 0.012 0.000 2.384 18 V HA 0.670 4.799 4.120 0.015 0.000 0.287 18 V C -0.070 175.897 176.094 -0.211 0.000 1.020 18 V CA -1.104 61.112 62.300 -0.140 0.000 0.850 18 V CB 1.290 33.039 31.823 -0.124 0.000 0.987 18 V HN 0.886 nan 8.190 nan 0.000 0.436 19 A N 6.734 129.285 122.820 -0.448 0.000 2.302 19 A HA 0.644 4.973 4.320 0.015 0.000 0.295 19 A C -0.207 177.142 177.584 -0.391 0.000 1.235 19 A CA -0.365 51.406 52.037 -0.442 0.000 0.876 19 A CB -0.051 18.561 19.000 -0.647 0.000 1.133 19 A HN 0.628 nan 8.150 nan 0.000 0.533 20 I N 2.774 123.227 120.570 -0.195 0.000 2.395 20 I HA 0.155 4.334 4.170 0.015 0.000 0.289 20 I C 0.914 176.981 176.117 -0.083 0.000 1.023 20 I CA 0.379 61.605 61.300 -0.125 0.000 1.350 20 I CB 0.889 38.849 38.000 -0.066 0.000 1.409 20 I HN 0.875 nan 8.210 nan 0.000 0.507 21 E N 4.954 125.140 120.200 -0.024 0.000 2.206 21 E HA 0.278 4.638 4.350 0.015 0.000 0.195 21 E C -0.198 176.460 176.600 0.095 0.000 0.935 21 E CA 0.545 56.973 56.400 0.046 0.000 0.875 21 E CB 0.699 30.486 29.700 0.145 0.000 0.841 21 E HN 0.467 nan 8.360 nan 0.000 0.477 22 I N 2.188 122.788 120.570 0.050 0.000 2.478 22 I HA 0.288 4.467 4.170 0.015 0.000 0.287 22 I C -2.617 173.483 176.117 -0.028 0.000 1.042 22 I CA -2.683 58.618 61.300 0.002 0.000 1.067 22 I CB 2.085 39.913 38.000 -0.287 0.000 1.233 22 I HN -0.216 nan 8.210 nan 0.000 0.431 23 P HA 0.158 nan 4.420 nan 0.000 0.272 23 P C -0.373 176.964 177.300 0.062 0.000 1.230 23 P CA -0.338 62.790 63.100 0.046 0.000 0.788 23 P CB 0.629 32.368 31.700 0.065 0.000 0.949 24 A N 2.289 125.153 122.820 0.074 0.000 2.520 24 A HA 0.057 4.386 4.320 0.015 0.000 0.235 24 A C 0.844 178.475 177.584 0.077 0.000 1.065 24 A CA 0.083 52.185 52.037 0.108 0.000 0.764 24 A CB -0.979 18.072 19.000 0.085 0.000 1.002 24 A HN 0.763 nan 8.150 nan 0.000 0.502 25 N N -1.576 117.178 118.700 0.091 0.000 2.735 25 N HA -0.199 4.550 4.740 0.015 0.000 0.248 25 N C 0.142 175.592 175.510 -0.099 0.000 1.083 25 N CA 0.926 53.849 53.050 -0.212 0.000 0.703 25 N CB -1.268 37.035 38.487 -0.305 0.000 1.005 25 N HN 1.114 nan 8.380 nan 0.000 0.550 26 A N 0.172 123.035 122.820 0.070 0.000 2.261 26 A HA 0.708 5.037 4.320 0.015 0.000 0.323 26 A C 0.778 178.443 177.584 0.134 0.000 1.107 26 A CA 0.088 52.182 52.037 0.096 0.000 0.883 26 A CB 0.742 19.822 19.000 0.134 0.000 1.251 26 A HN 0.391 nan 8.150 nan 0.000 0.502 27 S N 0.220 115.996 115.700 0.127 0.000 2.576 27 S HA 0.309 4.788 4.470 0.015 0.000 0.272 27 S C -2.225 172.476 174.600 0.170 0.000 1.352 27 S CA -0.590 57.696 58.200 0.142 0.000 1.021 27 S CB -0.096 63.183 63.200 0.131 0.000 0.887 27 S HN 0.467 nan 8.310 nan 0.000 0.542 28 P HA 0.329 nan 4.420 nan 0.000 0.228 28 P C -0.808 176.574 177.300 0.137 0.000 1.748 28 P CA -0.026 63.192 63.100 0.197 0.000 0.909 28 P CB -0.791 31.025 31.700 0.194 0.000 1.882 29 I N 0.509 121.088 120.570 0.015 0.000 2.312 29 I HA 0.229 4.408 4.170 0.015 0.000 0.290 29 I C 0.923 176.812 176.117 -0.380 0.000 1.008 29 I CA -0.664 60.449 61.300 -0.312 0.000 1.226 29 I CB 1.454 39.139 38.000 -0.526 0.000 1.371 29 I HN -0.144 nan 8.210 nan 0.000 0.468 30 K N 7.311 127.514 120.400 -0.328 0.000 2.206 30 K HA 0.250 4.579 4.320 0.015 0.000 0.268 30 K C -0.983 175.474 176.600 -0.237 0.000 1.111 30 K CA -0.459 55.739 56.287 -0.148 0.000 0.955 30 K CB 0.212 32.716 32.500 0.006 0.000 1.406 30 K HN 0.335 nan 8.250 nan 0.000 0.427 31 Y N 1.949 122.219 120.300 -0.050 0.000 2.379 31 Y HA 0.037 4.591 4.550 0.006 0.000 0.337 31 Y C 0.616 176.506 175.900 -0.016 0.000 1.238 31 Y CA -0.025 58.044 58.100 -0.052 0.000 1.405 31 Y CB 0.720 39.154 38.460 -0.045 0.000 1.310 31 Y HN 0.523 nan 8.280 nan 0.000 0.569 32 E N 1.112 121.402 120.200 0.150 0.000 2.308 32 E HA 0.535 4.894 4.350 0.015 0.000 0.275 32 E C -1.722 174.871 176.600 -0.011 0.000 0.890 32 E CA -0.777 55.664 56.400 0.068 0.000 0.754 32 E CB 1.528 31.249 29.700 0.034 0.000 1.207 32 E HN 0.531 nan 8.360 nan 0.000 0.426 33 I N 3.173 123.698 120.570 -0.075 0.000 2.396 33 I HA 0.095 4.275 4.170 0.015 0.000 0.289 33 I C 0.580 176.606 176.117 -0.151 0.000 1.056 33 I CA -0.053 61.124 61.300 -0.205 0.000 1.365 33 I CB 0.531 38.312 38.000 -0.365 0.000 1.407 33 I HN 0.636 nan 8.210 nan 0.000 0.509 39 A N 0.562 123.550 122.820 0.280 0.000 2.539 39 A HA 0.656 4.985 4.320 0.015 0.000 0.296 39 A C -1.268 176.362 177.584 0.078 0.000 1.073 39 A CA -0.703 51.470 52.037 0.227 0.000 0.700 39 A CB 1.874 20.948 19.000 0.123 0.000 1.296 39 A HN 0.144 nan 8.150 nan 0.000 0.405 40 L N 1.721 122.985 121.223 0.069 0.000 2.295 40 L HA 0.579 4.928 4.340 0.015 0.000 0.288 40 L C -1.190 175.711 176.870 0.052 0.000 1.079 40 L CA 0.080 54.896 54.840 -0.041 0.000 0.830 40 L CB -0.057 41.937 42.059 -0.109 0.000 1.200 40 L HN 0.585 nan 8.230 nan 0.000 0.438 41 L N 4.787 126.055 121.223 0.075 0.000 2.334 41 L HA 0.476 4.825 4.340 0.015 0.000 0.276 41 L C -0.412 176.535 176.870 0.129 0.000 1.014 41 L CA -0.436 54.461 54.840 0.095 0.000 0.815 41 L CB 2.122 44.207 42.059 0.044 0.000 1.268 41 L HN 0.204 nan 8.230 nan 0.000 0.428 42 V N 2.655 122.608 119.914 0.065 0.000 2.415 42 V HA 0.004 4.133 4.120 0.015 0.000 0.267 42 V C 0.706 176.705 176.094 -0.158 0.000 1.042 42 V CA 0.103 62.317 62.300 -0.144 0.000 1.000 42 V CB 0.830 32.470 31.823 -0.305 0.000 1.015 42 V HN 0.842 nan 8.190 nan 0.000 0.478 43 D N 4.271 124.580 120.400 -0.151 0.000 2.137 43 D HA 0.017 4.666 4.640 0.015 0.000 0.202 43 D C 0.938 177.161 176.300 -0.129 0.000 0.970 43 D CA 0.945 54.889 54.000 -0.093 0.000 0.837 43 D CB 0.419 41.198 40.800 -0.036 0.000 0.981 43 D HN 0.740 nan 8.370 nan 0.000 0.475 44 R N -2.249 118.116 120.500 -0.226 0.000 2.690 44 R HA 0.346 4.695 4.340 0.015 0.000 0.269 44 R C -1.198 174.862 176.300 -0.400 0.000 1.037 44 R CA -0.841 55.129 56.100 -0.217 0.000 0.877 44 R CB 0.236 30.497 30.300 -0.065 0.000 1.255 44 R HN -0.132 nan 8.270 nan 0.000 0.467 48 T N 1.541 116.088 114.554 -0.011 0.000 2.909 48 T HA 0.608 4.967 4.350 0.015 0.000 0.289 48 T C -1.503 173.210 174.700 0.021 0.000 1.005 48 T CA -0.822 61.267 62.100 -0.018 0.000 1.084 48 T CB 1.123 69.950 68.868 -0.068 0.000 0.975 48 T HN 0.359 nan 8.240 nan 0.000 0.509 52 Y N 2.523 122.673 120.300 -0.250 0.000 2.465 52 Y HA 0.343 4.900 4.550 0.012 0.000 0.331 52 Y C -1.713 174.081 175.900 -0.178 0.000 1.102 52 Y CA -1.248 56.402 58.100 -0.750 0.000 1.358 52 Y CB 0.639 38.810 38.460 -0.483 0.000 1.213 52 Y HN 0.387 nan 8.280 nan 0.000 0.525 53 P HA -0.032 nan 4.420 nan 0.000 0.226 53 P C -0.379 177.005 177.300 0.139 0.000 1.153 53 P CA 1.185 64.350 63.100 0.108 0.000 0.777 53 P CB 0.527 32.250 31.700 0.038 0.000 0.794 54 A N -1.322 121.573 122.820 0.124 0.000 2.566 54 A HA 0.462 4.791 4.320 0.015 0.000 0.292 54 A C -0.669 176.996 177.584 0.135 0.000 1.112 54 A CA -0.782 51.328 52.037 0.121 0.000 0.707 54 A CB 0.730 19.800 19.000 0.116 0.000 1.302 54 A HN -0.185 nan 8.150 nan 0.000 0.409 55 N N 0.197 118.950 118.700 0.088 0.000 2.395 55 N HA 0.157 4.906 4.740 0.015 0.000 0.246 55 N C -1.328 174.245 175.510 0.104 0.000 1.246 55 N CA 0.897 53.985 53.050 0.065 0.000 0.879 55 N CB 0.517 39.020 38.487 0.028 0.000 1.098 55 N HN 0.614 nan 8.380 nan 0.000 0.444 56 Y N -0.181 120.052 120.300 -0.111 0.000 2.391 56 Y HA 0.571 5.129 4.550 0.013 0.000 0.341 56 Y C 0.179 176.041 175.900 -0.062 0.000 0.965 56 Y CA -0.342 57.703 58.100 -0.091 0.000 1.067 56 Y CB 1.168 39.446 38.460 -0.303 0.000 1.199 56 Y HN 0.636 nan 8.280 nan 0.000 0.450 57 G N 3.323 111.788 108.800 -0.558 0.000 2.694 57 G HA2 0.431 4.400 3.960 0.015 0.000 0.246 57 G HA3 0.431 4.400 3.960 0.015 0.000 0.246 57 G C -2.042 172.658 174.900 -0.333 0.000 1.205 57 G CA -0.170 44.710 45.100 -0.366 0.000 0.891 57 G HN 0.842 nan 8.290 nan 0.000 0.515 58 Y N -1.553 118.594 120.300 -0.255 0.000 2.670 58 Y HA 0.789 5.348 4.550 0.015 0.000 0.334 58 Y C -1.101 174.730 175.900 -0.116 0.000 1.185 58 Y CA -1.705 56.279 58.100 -0.193 0.000 1.053 58 Y CB 0.979 39.342 38.460 -0.161 0.000 1.298 58 Y HN 0.508 nan 8.280 nan 0.000 0.459 59 I N 2.942 123.522 120.570 0.015 0.000 2.315 59 I HA 0.235 4.414 4.170 0.015 0.000 0.291 59 I C -0.162 176.020 176.117 0.108 0.000 1.006 59 I CA -0.527 60.756 61.300 -0.027 0.000 1.265 59 I CB 1.033 39.024 38.000 -0.014 0.000 1.387 59 I HN 0.632 nan 8.210 nan 0.000 0.475 60 N N 4.692 123.413 118.700 0.035 0.000 2.415 60 N HA 0.044 4.793 4.740 0.015 0.000 0.248 60 N C 0.077 175.491 175.510 -0.161 0.000 1.271 60 N CA 0.460 53.555 53.050 0.074 0.000 0.913 60 N CB 0.160 38.683 38.487 0.061 0.000 1.129 60 N HN 0.630 nan 8.380 nan 0.000 0.444 61 N N -1.335 117.082 118.700 -0.472 0.000 2.735 61 N HA -0.208 4.541 4.740 0.015 0.000 0.248 61 N C -1.191 173.916 175.510 -0.673 0.000 1.083 61 N CA 0.866 53.231 53.050 -1.142 0.000 0.703 61 N CB -1.385 36.723 38.487 -0.631 0.000 1.005 61 N HN 0.750 nan 8.380 nan 0.000 0.550 62 T N -2.290 112.058 114.554 -0.344 0.000 2.906 62 T HA 0.705 5.064 4.350 0.015 0.000 0.295 62 T C -0.815 173.934 174.700 0.082 0.000 1.075 62 T CA -0.970 61.105 62.100 -0.042 0.000 1.005 62 T CB 2.683 71.548 68.868 -0.005 0.000 1.136 62 T HN 0.133 nan 8.240 nan 0.000 0.498 63 L N 2.162 123.468 121.223 0.138 0.000 2.406 63 L HA 0.802 5.151 4.340 0.015 0.000 0.270 63 L C -0.012 176.897 176.870 0.065 0.000 0.982 63 L CA -0.514 54.399 54.840 0.122 0.000 0.843 63 L CB 0.966 43.123 42.059 0.164 0.000 1.225 63 L HN 1.145 nan 8.230 nan 0.000 0.412 64 A N 2.863 125.706 122.820 0.039 0.000 2.366 64 A HA 0.296 4.625 4.320 0.015 0.000 0.249 64 A C 0.708 178.301 177.584 0.016 0.000 1.084 64 A CA -0.158 51.892 52.037 0.021 0.000 0.794 64 A CB 0.151 19.156 19.000 0.010 0.000 1.034 64 A HN 0.800 nan 8.150 nan 0.000 0.491 65 D N 0.247 120.652 120.400 0.008 0.000 2.389 65 D HA -0.119 4.530 4.640 0.015 0.000 0.221 65 D C 0.664 176.962 176.300 -0.003 0.000 0.974 65 D CA 1.722 55.724 54.000 0.004 0.000 0.923 65 D CB -0.074 40.726 40.800 0.000 0.000 0.892 65 D HN 0.752 nan 8.370 nan 0.000 0.518 66 D N -1.998 118.399 120.400 -0.005 0.000 2.363 66 D HA 0.212 4.861 4.640 0.015 0.000 0.214 66 D C 1.506 177.800 176.300 -0.010 0.000 1.093 66 D CA 0.442 54.435 54.000 -0.013 0.000 0.837 66 D CB 0.337 41.125 40.800 -0.020 0.000 0.948 66 D HN 0.082 nan 8.370 nan 0.000 0.507 67 G N -0.556 108.244 108.800 -0.001 0.000 2.234 67 G HA2 -0.226 3.743 3.960 0.015 0.000 0.235 67 G HA3 -0.226 3.743 3.960 0.015 0.000 0.235 67 G C -0.110 174.790 174.900 -0.000 0.000 0.997 67 G CA 0.187 45.287 45.100 0.000 0.000 0.623 67 G HN 0.424 nan 8.290 nan 0.000 0.514 68 D N 0.222 120.617 120.400 -0.009 0.000 2.525 68 D HA 0.742 5.391 4.640 0.015 0.000 0.249 68 D C 0.816 177.100 176.300 -0.026 0.000 1.072 68 D CA 0.440 54.420 54.000 -0.033 0.000 1.067 68 D CB 1.102 41.869 40.800 -0.055 0.000 1.282 68 D HN 0.667 nan 8.370 nan 0.000 0.587 69 A N 0.240 123.013 122.820 -0.077 0.000 2.448 69 A HA 0.207 4.537 4.320 0.015 0.000 0.239 69 A C -0.023 177.568 177.584 0.011 0.000 1.080 69 A CA -0.191 51.828 52.037 -0.029 0.000 0.779 69 A CB -0.038 18.932 19.000 -0.049 0.000 1.026 69 A HN 0.488 nan 8.150 nan 0.000 0.499 70 L N 1.626 122.871 121.223 0.037 0.000 2.513 70 L HA 0.118 4.467 4.340 0.015 0.000 0.272 70 L C -0.392 176.491 176.870 0.022 0.000 1.187 70 L CA 0.424 55.278 54.840 0.024 0.000 0.895 70 L CB -0.007 42.062 42.059 0.017 0.000 1.147 70 L HN 0.594 nan 8.230 nan 0.000 0.483 71 D N 4.241 124.633 120.400 -0.012 0.000 2.302 71 D HA 0.445 5.094 4.640 0.015 0.000 0.248 71 D C -0.677 175.556 176.300 -0.111 0.000 1.094 71 D CA 0.063 54.008 54.000 -0.093 0.000 0.897 71 D CB 1.674 42.463 40.800 -0.019 0.000 1.200 71 D HN 0.286 nan 8.370 nan 0.000 0.429 72 V N 2.512 122.297 119.914 -0.214 0.000 2.808 72 V HA 0.243 4.373 4.120 0.015 0.000 0.308 72 V C -0.538 175.492 176.094 -0.108 0.000 1.099 72 V CA -0.972 61.261 62.300 -0.111 0.000 0.920 72 V CB 2.364 34.133 31.823 -0.090 0.000 1.014 72 V HN 0.330 nan 8.190 nan 0.000 0.425 73 L N 4.368 125.624 121.223 0.055 0.000 2.307 73 L HA 0.655 5.004 4.340 0.015 0.000 0.282 73 L C -0.271 176.628 176.870 0.049 0.000 1.051 73 L CA -0.315 54.605 54.840 0.134 0.000 0.804 73 L CB 1.665 43.888 42.059 0.273 0.000 1.197 73 L HN 0.450 nan 8.230 nan 0.000 0.431 74 V N 4.781 124.706 119.914 0.018 0.000 2.444 74 V HA 0.429 4.558 4.120 0.015 0.000 0.294 74 V C 0.353 176.415 176.094 -0.052 0.000 1.022 74 V CA -0.625 61.650 62.300 -0.042 0.000 0.850 74 V CB 2.092 33.882 31.823 -0.055 0.000 0.992 74 V HN 0.498 nan 8.190 nan 0.000 0.426 75 I N 5.180 125.672 120.570 -0.131 0.000 2.496 75 I HA 0.438 4.617 4.170 0.015 0.000 0.285 75 I C 0.660 176.666 176.117 -0.185 0.000 1.080 75 I CA 0.502 61.713 61.300 -0.149 0.000 1.404 75 I CB 1.252 39.104 38.000 -0.247 0.000 1.403 75 I HN 0.829 nan 8.210 nan 0.000 0.539 76 T N 2.874 117.415 114.554 -0.022 0.000 2.896 76 T HA 0.443 4.802 4.350 0.015 0.000 0.297 76 T C -1.966 172.785 174.700 0.084 0.000 1.108 76 T CA -1.378 60.766 62.100 0.072 0.000 1.004 76 T CB 1.986 70.895 68.868 0.068 0.000 1.159 76 T HN 0.369 nan 8.240 nan 0.000 0.499 77 P HA 0.136 nan 4.420 nan 0.000 0.229 77 P C -0.764 176.120 177.300 -0.692 0.000 1.160 77 P CA 0.613 63.555 63.100 -0.263 0.000 0.777 77 P CB -0.071 31.468 31.700 -0.267 0.000 0.814 78 Y N -0.864 119.471 120.300 0.059 0.000 2.470 78 Y HA 0.423 4.977 4.550 0.007 0.000 0.341 78 Y C -2.422 173.498 175.900 0.032 0.000 1.021 78 Y CA -3.034 55.086 58.100 0.034 0.000 1.025 78 Y CB 1.035 39.510 38.460 0.025 0.000 1.266 78 Y HN -0.258 nan 8.280 nan 0.000 0.448 79 P HA 0.064 nan 4.420 nan 0.000 0.266 79 P C -0.537 176.821 177.300 0.097 0.000 1.195 79 P CA -0.143 63.016 63.100 0.098 0.000 0.768 79 P CB 0.529 32.274 31.700 0.074 0.000 0.838 80 V N 0.207 120.162 119.914 0.067 0.000 3.109 80 V HA 0.810 4.940 4.120 0.015 0.000 0.317 80 V C 0.102 176.214 176.094 0.029 0.000 1.074 80 V CA -1.299 61.031 62.300 0.049 0.000 1.033 80 V CB 0.962 32.807 31.823 0.037 0.000 1.111 80 V HN 0.597 nan 8.190 nan 0.000 0.458 81 A N 2.625 125.452 122.820 0.013 0.000 2.425 81 A HA 0.651 4.980 4.320 0.015 0.000 0.249 81 A C -2.246 175.320 177.584 -0.030 0.000 1.084 81 A CA -1.331 50.702 52.037 -0.006 0.000 0.781 81 A CB -0.689 18.304 19.000 -0.013 0.000 1.019 81 A HN 0.856 nan 8.150 nan 0.000 0.490 82 P HA 0.256 nan 4.420 nan 0.000 0.265 82 P C 0.975 178.210 177.300 -0.108 0.000 1.193 82 P CA 1.639 64.660 63.100 -0.132 0.000 0.765 82 P CB 0.669 32.158 31.700 -0.352 0.000 0.823 83 G N 1.488 110.243 108.800 -0.075 0.000 2.195 83 G HA2 -0.231 3.739 3.960 0.015 0.000 0.246 83 G HA3 -0.231 3.739 3.960 0.015 0.000 0.246 83 G C 0.353 175.306 174.900 0.087 0.000 0.984 83 G CA 0.313 45.437 45.100 0.041 0.000 0.633 83 G HN 0.842 nan 8.290 nan 0.000 0.525 84 S N -0.877 114.828 115.700 0.009 0.000 2.652 84 S HA 0.764 5.243 4.470 0.015 0.000 0.270 84 S C -0.025 174.560 174.600 -0.025 0.000 1.243 84 S CA -0.177 58.022 58.200 -0.002 0.000 0.999 84 S CB 2.578 65.774 63.200 -0.008 0.000 0.973 84 S HN 1.038 nan 8.310 nan 0.000 0.544 85 V N 1.781 121.675 119.914 -0.035 0.000 2.495 85 V HA 0.478 4.607 4.120 0.015 0.000 0.298 85 V C -0.430 175.665 176.094 0.001 0.000 1.031 85 V CA -0.683 61.587 62.300 -0.051 0.000 0.871 85 V CB 1.211 32.964 31.823 -0.116 0.000 0.988 85 V HN 0.848 nan 8.190 nan 0.000 0.432 86 I N 4.404 124.991 120.570 0.029 0.000 2.404 86 I HA 0.513 4.692 4.170 0.015 0.000 0.293 86 I C 0.322 176.520 176.117 0.136 0.000 0.992 86 I CA -0.600 60.739 61.300 0.065 0.000 1.149 86 I CB 1.561 39.572 38.000 0.020 0.000 1.315 86 I HN 0.530 nan 8.210 nan 0.000 0.446 87 R N 5.201 125.797 120.500 0.159 0.000 2.347 87 R HA 0.667 5.016 4.340 0.015 0.000 0.304 87 R C -0.803 175.513 176.300 0.026 0.000 1.072 87 R CA 0.029 56.155 56.100 0.043 0.000 0.980 87 R CB 0.746 31.038 30.300 -0.013 0.000 0.986 87 R HN 0.849 nan 8.270 nan 0.000 0.448 88 A N 4.351 127.156 122.820 -0.025 0.000 2.564 88 A HA 0.673 5.002 4.320 0.015 0.000 0.288 88 A C -1.366 176.211 177.584 -0.013 0.000 1.164 88 A CA -1.064 50.967 52.037 -0.010 0.000 0.712 88 A CB 1.486 20.462 19.000 -0.040 0.000 1.303 88 A HN 0.884 nan 8.150 nan 0.000 0.418 89 R N 0.249 120.730 120.500 -0.032 0.000 2.621 89 R HA 0.677 5.026 4.340 0.015 0.000 0.284 89 R C -3.211 173.063 176.300 -0.044 0.000 0.998 89 R CA -1.674 54.406 56.100 -0.033 0.000 0.895 89 R CB 2.248 32.525 30.300 -0.037 0.000 1.195 89 R HN 0.444 nan 8.270 nan 0.000 0.450 90 P HA 0.011 nan 4.420 nan 0.000 0.275 90 P C 0.447 177.739 177.300 -0.014 0.000 1.227 90 P CA -0.482 62.608 63.100 -0.017 0.000 0.781 90 P CB 1.668 33.367 31.700 -0.002 0.000 0.906 91 V N -0.757 119.149 119.914 -0.014 0.000 3.451 91 V HA 0.636 4.765 4.120 0.015 0.000 0.288 91 V C 0.457 176.550 176.094 -0.001 0.000 1.502 91 V CA 0.588 62.876 62.300 -0.019 0.000 1.026 91 V CB 0.109 31.896 31.823 -0.060 0.000 0.840 91 V HN 0.764 nan 8.190 nan 0.000 0.437 92 G N -0.841 107.988 108.800 0.047 0.000 2.356 92 G HA2 0.524 4.494 3.960 0.015 0.000 0.294 92 G HA3 0.524 4.494 3.960 0.015 0.000 0.294 92 G C -2.041 172.994 174.900 0.225 0.000 1.423 92 G CA 0.119 45.294 45.100 0.125 0.000 0.806 92 G HN 1.022 nan 8.290 nan 0.000 0.527 93 V N -0.251 119.858 119.914 0.325 0.000 2.851 93 V HA 0.765 4.894 4.120 0.015 0.000 0.307 93 V C -1.598 174.593 176.094 0.161 0.000 1.129 93 V CA -0.871 61.564 62.300 0.225 0.000 0.932 93 V CB 1.757 33.633 31.823 0.089 0.000 1.024 93 V HN 1.190 nan 8.190 nan 0.000 0.426 94 L N 7.300 128.427 121.223 -0.160 0.000 2.265 94 L HA 0.608 4.957 4.340 0.015 0.000 0.289 94 L C 0.175 176.833 176.870 -0.354 0.000 1.033 94 L CA 0.191 54.667 54.840 -0.607 0.000 0.814 94 L CB 0.869 42.287 42.059 -1.069 0.000 1.203 94 L HN 0.651 nan 8.230 nan 0.000 0.423 98 D N -0.138 119.968 120.400 -0.490 0.000 2.867 98 D HA 0.324 4.973 4.640 0.015 0.000 0.308 98 D C 0.913 176.253 176.300 -1.600 0.000 1.202 98 D CA -0.646 52.700 54.000 -1.091 0.000 1.035 98 D CB -0.189 40.259 40.800 -0.588 0.000 1.427 98 D HN 0.412 nan 8.370 nan 0.000 0.570 99 E N -0.258 118.942 120.200 -1.667 0.000 2.396 99 E HA -0.150 4.209 4.350 0.015 0.000 0.200 99 E C 0.942 177.345 176.600 -0.329 0.000 1.023 99 E CA 1.378 57.242 56.400 -0.894 0.000 0.857 99 E CB -0.355 29.011 29.700 -0.557 0.000 0.775 99 E HN 0.462 nan 8.360 nan 0.000 0.525 100 A N 0.322 122.945 122.820 -0.329 0.000 2.431 100 A HA 0.575 4.904 4.320 0.015 0.000 0.239 100 A C 0.982 178.495 177.584 -0.118 0.000 1.230 100 A CA 0.503 52.443 52.037 -0.161 0.000 0.928 100 A CB 0.407 19.327 19.000 -0.134 0.000 1.006 100 A HN 0.546 nan 8.150 nan 0.000 0.520 101 G N -1.328 107.383 108.800 -0.148 0.000 2.384 101 G HA2 0.383 4.352 3.960 0.015 0.000 0.204 101 G HA3 0.383 4.352 3.960 0.015 0.000 0.204 101 G C 0.338 175.188 174.900 -0.083 0.000 1.237 101 G CA -0.242 44.816 45.100 -0.070 0.000 1.060 101 G HN 1.279 nan 8.290 nan 0.000 0.514 102 G N -0.569 108.205 108.800 -0.042 0.000 2.594 102 G HA2 0.517 4.486 3.960 0.015 0.000 0.243 102 G HA3 0.517 4.486 3.960 0.015 0.000 0.243 102 G C -0.539 174.327 174.900 -0.056 0.000 1.229 102 G CA 1.316 46.390 45.100 -0.042 0.000 0.843 102 G HN 0.910 nan 8.290 nan 0.000 0.578 103 D N -1.418 118.944 120.400 -0.064 0.000 2.622 103 D HA 0.367 5.016 4.640 0.015 0.000 0.255 103 D C -0.950 175.295 176.300 -0.092 0.000 1.246 103 D CA -0.430 53.528 54.000 -0.070 0.000 0.795 103 D CB 1.887 42.640 40.800 -0.078 0.000 1.369 103 D HN 0.491 nan 8.370 nan 0.000 0.425 104 E N 0.775 120.917 120.200 -0.096 0.000 2.390 104 E HA 0.515 4.874 4.350 0.015 0.000 0.277 104 E C -1.226 175.287 176.600 -0.144 0.000 0.939 104 E CA -0.954 55.371 56.400 -0.125 0.000 0.769 104 E CB 1.930 31.586 29.700 -0.072 0.000 1.251 104 E HN 0.133 nan 8.360 nan 0.000 0.450 105 K N 2.155 122.435 120.400 -0.200 0.000 2.579 105 K HA 0.391 4.720 4.320 0.015 0.000 0.250 105 K C -0.386 176.187 176.600 -0.045 0.000 0.952 105 K CA -0.882 55.309 56.287 -0.160 0.000 0.857 105 K CB 1.367 33.623 32.500 -0.406 0.000 1.123 105 K HN 0.384 nan 8.250 nan 0.000 0.433 106 L N 1.972 123.200 121.223 0.008 0.000 2.464 106 L HA 0.298 4.647 4.340 0.015 0.000 0.264 106 L C 0.023 176.965 176.870 0.121 0.000 1.199 106 L CA -0.251 54.627 54.840 0.063 0.000 0.818 106 L CB 0.076 42.151 42.059 0.028 0.000 1.102 106 L HN 0.410 nan 8.230 nan 0.000 0.473 107 L N 1.842 123.160 121.223 0.159 0.000 2.365 107 L HA 0.869 5.218 4.340 0.015 0.000 0.273 107 L C -0.613 176.276 176.870 0.033 0.000 1.000 107 L CA -0.143 54.778 54.840 0.136 0.000 0.819 107 L CB 1.362 43.538 42.059 0.196 0.000 1.284 107 L HN 0.695 nan 8.230 nan 0.000 0.418 108 A N 3.747 126.556 122.820 -0.018 0.000 2.566 108 A HA 0.869 5.199 4.320 0.015 0.000 0.292 108 A C -1.275 176.216 177.584 -0.154 0.000 1.112 108 A CA -0.150 51.845 52.037 -0.070 0.000 0.707 108 A CB 1.776 20.741 19.000 -0.058 0.000 1.302 108 A HN 1.108 nan 8.150 nan 0.000 0.409 109 V N -2.259 117.533 119.914 -0.204 0.000 2.919 109 V HA 0.822 4.951 4.120 0.015 0.000 0.316 109 V C -3.031 172.929 176.094 -0.224 0.000 1.077 109 V CA -2.861 59.213 62.300 -0.376 0.000 0.977 109 V CB 1.375 32.898 31.823 -0.501 0.000 1.039 109 V HN 0.637 nan 8.190 nan 0.000 0.441 110 P HA 0.105 nan 4.420 nan 0.000 0.269 110 P C -0.226 177.095 177.300 0.035 0.000 1.209 110 P CA 0.179 63.265 63.100 -0.024 0.000 0.776 110 P CB 0.076 31.810 31.700 0.058 0.000 0.876 111 H N 3.126 122.185 119.070 -0.020 0.000 3.016 111 H HA -0.081 4.483 4.556 0.014 0.000 0.345 111 H C 1.350 176.692 175.328 0.023 0.000 1.066 111 H CA 0.776 56.816 56.048 -0.013 0.000 1.390 111 H CB 0.818 30.560 29.762 -0.034 0.000 1.344 111 H HN 0.598 nan 8.280 nan 0.000 0.605 112 E N 3.627 123.603 120.200 -0.374 0.000 2.187 112 E HA -0.224 4.135 4.350 0.015 0.000 0.199 112 E C 1.328 177.982 176.600 0.090 0.000 1.004 112 E CA 1.101 57.429 56.400 -0.120 0.000 0.813 112 E CB 0.063 29.642 29.700 -0.202 0.000 0.736 112 E HN 0.434 nan 8.360 nan 0.000 0.468 113 K N 0.129 120.732 120.400 0.338 0.000 2.280 113 K HA -0.081 4.248 4.320 0.015 0.000 0.202 113 K C 1.825 178.514 176.600 0.149 0.000 1.047 113 K CA 0.693 57.122 56.287 0.238 0.000 0.942 113 K CB -0.029 32.601 32.500 0.217 0.000 0.739 113 K HN 0.231 nan 8.250 nan 0.000 0.457 114 L N -0.506 120.815 121.223 0.163 0.000 2.307 114 L HA 0.065 4.414 4.340 0.015 0.000 0.211 114 L C 0.989 177.922 176.870 0.106 0.000 1.099 114 L CA 0.744 55.656 54.840 0.120 0.000 0.816 114 L CB 0.217 42.353 42.059 0.128 0.000 0.952 114 L HN 0.001 nan 8.230 nan 0.000 0.455 115 T N -2.505 112.111 114.554 0.103 0.000 3.003 115 T HA 0.139 4.498 4.350 0.015 0.000 0.354 115 T C -0.336 174.388 174.700 0.039 0.000 1.651 115 T CA -0.557 61.589 62.100 0.076 0.000 1.103 115 T CB 0.967 69.904 68.868 0.116 0.000 1.450 115 T HN -0.086 nan 8.240 nan 0.000 0.484 116 Q N 3.067 122.859 119.800 -0.013 0.000 2.403 116 Q HA 0.251 4.600 4.340 0.015 0.000 0.203 116 Q C 1.943 177.866 176.000 -0.128 0.000 0.932 116 Q CA 0.232 56.007 55.803 -0.047 0.000 0.945 116 Q CB 0.004 28.718 28.738 -0.041 0.000 1.045 116 Q HN 0.691 nan 8.270 nan 0.000 0.511 117 L N -0.658 120.424 121.223 -0.236 0.000 2.265 117 L HA -0.146 4.204 4.340 0.015 0.000 0.215 117 L C 0.663 177.107 176.870 -0.710 0.000 1.117 117 L CA 1.158 55.673 54.840 -0.541 0.000 0.782 117 L CB -0.092 41.456 42.059 -0.852 0.000 0.914 117 L HN 0.208 nan 8.230 nan 0.000 0.441 118 Y N -2.363 117.890 120.300 -0.079 0.000 2.696 118 Y HA 0.176 4.733 4.550 0.012 0.000 0.260 118 Y C 1.513 177.313 175.900 -0.166 0.000 1.165 118 Y CA -0.594 57.438 58.100 -0.114 0.000 1.189 118 Y CB -0.452 37.945 38.460 -0.105 0.000 1.180 118 Y HN 0.034 nan 8.280 nan 0.000 0.538 119 N N 0.482 119.136 118.700 -0.077 0.000 2.364 119 N HA -0.135 4.614 4.740 0.015 0.000 0.183 119 N C 0.566 175.952 175.510 -0.207 0.000 1.022 119 N CA 1.334 54.320 53.050 -0.107 0.000 0.883 119 N CB 0.030 38.479 38.487 -0.062 0.000 0.965 119 N HN 0.371 nan 8.380 nan 0.000 0.438 120 D N -0.185 120.100 120.400 -0.191 0.000 2.368 120 D HA 0.104 4.754 4.640 0.015 0.000 0.218 120 D C -0.107 176.008 176.300 -0.307 0.000 1.112 120 D CA -0.005 53.872 54.000 -0.205 0.000 0.834 120 D CB 0.680 41.449 40.800 -0.052 0.000 0.953 120 D HN 0.120 nan 8.370 nan 0.000 0.505 121 I N 1.601 121.958 120.570 -0.356 0.000 2.307 121 I HA 0.133 4.313 4.170 0.015 0.000 0.287 121 I C 0.962 176.862 176.117 -0.361 0.000 1.054 121 I CA -0.319 60.841 61.300 -0.234 0.000 1.218 121 I CB 0.661 38.632 38.000 -0.048 0.000 1.398 121 I HN -0.032 nan 8.210 nan 0.000 0.475 122 H N 2.311 121.372 119.070 -0.016 0.000 2.695 122 H HA 0.299 4.865 4.556 0.016 0.000 0.267 122 H C -0.037 175.274 175.328 -0.029 0.000 0.973 122 H CA 0.195 56.228 56.048 -0.023 0.000 1.223 122 H CB 1.682 31.431 29.762 -0.021 0.000 1.442 122 H HN 0.483 nan 8.280 nan 0.000 0.478 123 D N -0.732 119.714 120.400 0.078 0.000 2.626 123 D HA 0.074 4.724 4.640 0.015 0.000 0.278 123 D C 0.759 177.038 176.300 -0.035 0.000 1.211 123 D CA -0.665 53.349 54.000 0.024 0.000 0.903 123 D CB 2.072 42.895 40.800 0.038 0.000 1.408 123 D HN -0.115 nan 8.370 nan 0.000 0.454 124 I N 1.326 121.860 120.570 -0.062 0.000 2.361 124 I HA -0.163 4.016 4.170 0.015 0.000 0.251 124 I C 1.456 177.466 176.117 -0.178 0.000 1.133 124 I CA 1.650 62.853 61.300 -0.162 0.000 1.413 124 I CB -0.266 37.635 38.000 -0.165 0.000 1.073 124 I HN 0.410 nan 8.210 nan 0.000 0.424 125 D N -1.063 119.280 120.400 -0.094 0.000 2.371 125 D HA -0.160 4.489 4.640 0.015 0.000 0.221 125 D C 1.158 177.422 176.300 -0.060 0.000 0.986 125 D CA 0.667 54.621 54.000 -0.076 0.000 0.899 125 D CB -0.567 40.212 40.800 -0.035 0.000 0.902 125 D HN 0.361 nan 8.370 nan 0.000 0.530 126 D N 0.261 120.629 120.400 -0.053 0.000 2.346 126 D HA 0.028 4.677 4.640 0.015 0.000 0.206 126 D C 0.488 176.753 176.300 -0.059 0.000 1.001 126 D CA 0.043 54.021 54.000 -0.036 0.000 0.871 126 D CB 0.827 41.619 40.800 -0.013 0.000 0.943 126 D HN 0.108 nan 8.370 nan 0.000 0.518 127 V N 3.005 122.856 119.914 -0.105 0.000 2.637 127 V HA 0.099 4.228 4.120 0.015 0.000 0.296 127 V C -2.024 174.009 176.094 -0.101 0.000 1.046 127 V CA -1.365 60.866 62.300 -0.115 0.000 1.066 127 V CB 0.798 32.495 31.823 -0.209 0.000 0.968 127 V HN -0.086 nan 8.190 nan 0.000 0.483 128 P HA -0.011 nan 4.420 nan 0.000 0.262 128 P C 0.442 177.712 177.300 -0.050 0.000 1.182 128 P CA 0.285 63.362 63.100 -0.038 0.000 0.761 128 P CB 0.513 32.207 31.700 -0.010 0.000 0.795 129 Q N 3.678 123.456 119.800 -0.037 0.000 2.096 129 Q HA -0.178 4.171 4.340 0.015 0.000 0.204 129 Q C 1.559 177.565 176.000 0.010 0.000 0.982 129 Q CA 1.717 57.504 55.803 -0.027 0.000 0.850 129 Q CB -1.033 27.700 28.738 -0.007 0.000 0.901 129 Q HN 0.366 nan 8.270 nan 0.000 0.422 130 L N -0.302 120.932 121.223 0.019 0.000 2.083 130 L HA -0.092 4.257 4.340 0.015 0.000 0.209 130 L C 2.012 178.918 176.870 0.059 0.000 1.083 130 L CA 1.528 56.392 54.840 0.039 0.000 0.752 130 L CB -0.859 41.219 42.059 0.031 0.000 0.899 130 L HN 0.447 nan 8.230 nan 0.000 0.433 131 L N -0.383 120.868 121.223 0.046 0.000 2.046 131 L HA -0.214 4.135 4.340 0.015 0.000 0.208 131 L C 2.457 179.396 176.870 0.115 0.000 1.077 131 L CA 1.825 56.707 54.840 0.069 0.000 0.747 131 L CB -0.728 41.356 42.059 0.042 0.000 0.896 131 L HN 0.249 nan 8.230 nan 0.000 0.432 132 K N -0.506 119.929 120.400 0.059 0.000 2.032 132 K HA -0.188 4.141 4.320 0.015 0.000 0.209 132 K C 1.765 178.600 176.600 0.392 0.000 1.048 132 K CA 1.677 58.065 56.287 0.168 0.000 0.927 132 K CB -0.369 32.015 32.500 -0.193 0.000 0.712 132 K HN 0.371 nan 8.250 nan 0.000 0.441 133 D N 0.827 121.373 120.400 0.243 0.000 2.178 133 D HA -0.147 4.503 4.640 0.015 0.000 0.201 133 D C 1.963 178.402 176.300 0.232 0.000 0.980 133 D CA 1.184 55.326 54.000 0.237 0.000 0.842 133 D CB -0.073 40.815 40.800 0.146 0.000 0.948 133 D HN 0.283 nan 8.370 nan 0.000 0.472 134 Q N -0.138 119.773 119.800 0.185 0.000 2.083 134 Q HA -0.004 4.345 4.340 0.015 0.000 0.198 134 Q C 2.424 178.549 176.000 0.208 0.000 0.969 134 Q CA 0.586 56.481 55.803 0.153 0.000 0.838 134 Q CB 0.095 28.884 28.738 0.086 0.000 0.900 134 Q HN 0.326 nan 8.270 nan 0.000 0.436 135 I N -0.040 120.692 120.570 0.270 0.000 2.179 135 I HA -0.276 3.903 4.170 0.015 0.000 0.242 135 I C 2.167 178.509 176.117 0.376 0.000 1.088 135 I CA 0.857 62.362 61.300 0.341 0.000 1.357 135 I CB -0.321 37.981 38.000 0.504 0.000 1.051 135 I HN 0.053 nan 8.210 nan 0.000 0.409 136 V N 0.531 120.647 119.914 0.338 0.000 2.255 136 V HA -0.367 3.762 4.120 0.015 0.000 0.247 136 V C 2.551 178.760 176.094 0.193 0.000 1.051 136 V CA 2.288 64.712 62.300 0.206 0.000 1.018 136 V CB -1.002 30.930 31.823 0.182 0.000 0.641 136 V HN 0.527 nan 8.190 nan 0.000 0.445 137 H N -1.037 118.122 119.070 0.148 0.000 2.352 137 H HA -0.232 4.332 4.556 0.014 0.000 0.299 137 H C 2.281 177.674 175.328 0.109 0.000 1.097 137 H CA 2.434 58.577 56.048 0.159 0.000 1.311 137 H CB -0.166 29.668 29.762 0.121 0.000 1.377 137 H HN 0.437 nan 8.280 nan 0.000 0.504 138 F N 0.741 120.644 119.950 -0.079 0.000 2.069 138 F HA -0.234 4.303 4.527 0.016 0.000 0.298 138 F C 2.079 177.573 175.800 -0.510 0.000 1.113 138 F CA 1.633 59.404 58.000 -0.381 0.000 1.214 138 F CB -0.850 37.756 39.000 -0.656 0.000 0.978 138 F HN 0.025 nan 8.300 nan 0.000 0.474 139 F N 0.978 120.827 119.950 -0.168 0.000 2.293 139 F HA -0.102 4.436 4.527 0.018 0.000 0.300 139 F C 2.337 178.048 175.800 -0.148 0.000 1.086 139 F CA 1.474 59.319 58.000 -0.258 0.000 1.375 139 F CB -0.843 38.061 39.000 -0.160 0.000 1.045 139 F HN 0.078 nan 8.300 nan 0.000 0.516 140 E N -1.210 118.918 120.200 -0.120 0.000 2.204 140 E HA -0.172 4.188 4.350 0.015 0.000 0.194 140 E C 1.403 177.653 176.600 -0.583 0.000 0.989 140 E CA 1.120 57.304 56.400 -0.360 0.000 0.824 140 E CB -0.094 29.290 29.700 -0.527 0.000 0.756 140 E HN 0.525 nan 8.360 nan 0.000 0.477 141 H N -1.887 117.019 119.070 -0.272 0.000 3.255 141 H HA 0.005 4.570 4.556 0.015 0.000 0.256 141 H C 1.543 176.692 175.328 -0.299 0.000 1.049 141 H CA 0.308 56.175 56.048 -0.301 0.000 1.202 141 H CB 0.301 29.799 29.762 -0.440 0.000 1.497 141 H HN 0.278 nan 8.280 nan 0.000 0.503 142 Y N 1.872 121.801 120.300 -0.618 0.000 2.333 142 Y HA 0.017 4.575 4.550 0.014 0.000 0.290 142 Y C 1.273 176.936 175.900 -0.394 0.000 1.144 142 Y CA 0.597 58.243 58.100 -0.756 0.000 1.228 142 Y CB -0.317 37.224 38.460 -1.531 0.000 0.985 142 Y HN -0.147 nan 8.280 nan 0.000 0.542 143 K N 0.443 120.470 120.400 -0.620 0.000 2.410 143 K HA 0.023 4.352 4.320 0.015 0.000 0.200 143 K C 0.497 176.955 176.600 -0.237 0.000 1.023 143 K CA 0.304 56.276 56.287 -0.526 0.000 1.149 143 K CB 0.146 32.273 32.500 -0.622 0.000 0.859 143 K HN 0.261 nan 8.250 nan 0.000 0.514 144 D N 1.146 121.451 120.400 -0.158 0.000 2.178 144 D HA -0.127 4.522 4.640 0.015 0.000 0.201 144 D C 1.327 177.594 176.300 -0.055 0.000 0.980 144 D CA 1.158 55.119 54.000 -0.065 0.000 0.842 144 D CB 0.254 41.051 40.800 -0.006 0.000 0.948 144 D HN 0.224 nan 8.370 nan 0.000 0.472 145 L N 0.361 121.541 121.223 -0.071 0.000 2.728 145 L HA 0.145 4.494 4.340 0.015 0.000 0.238 145 L C 0.733 177.571 176.870 -0.052 0.000 1.143 145 L CA -0.159 54.653 54.840 -0.047 0.000 0.937 145 L CB 0.358 42.396 42.059 -0.034 0.000 1.225 145 L HN -0.176 nan 8.230 nan 0.000 0.507 149 K N 1.210 121.613 120.400 0.005 0.000 2.525 149 K HA 0.573 4.902 4.320 0.015 0.000 0.254 149 K C -0.883 175.709 176.600 -0.013 0.000 0.934 149 K CA -1.031 55.204 56.287 -0.086 0.000 0.802 149 K CB 2.551 34.946 32.500 -0.174 0.000 1.295 149 K HN 0.452 nan 8.250 nan 0.000 0.433 150 W N 0.475 121.707 121.300 -0.114 0.000 3.032 150 W HA 0.768 5.437 4.660 0.015 0.000 0.341 150 W C -1.617 174.843 176.519 -0.098 0.000 1.202 150 W CA -1.075 56.202 57.345 -0.114 0.000 1.132 150 W CB 0.524 29.934 29.460 -0.085 0.000 1.465 150 W HN 0.177 nan 8.180 nan 0.000 0.576 151 V N 2.119 122.187 119.914 0.256 0.000 2.711 151 V HA 0.283 4.413 4.120 0.015 0.000 0.304 151 V C -0.460 175.766 176.094 0.220 0.000 1.097 151 V CA -0.942 61.440 62.300 0.136 0.000 0.906 151 V CB 1.744 33.608 31.823 0.070 0.000 1.015 151 V HN 0.519 nan 8.190 nan 0.000 0.427 152 K N 3.976 124.528 120.400 0.253 0.000 2.339 152 K HA 0.667 4.996 4.320 0.015 0.000 0.264 152 K C -1.256 175.371 176.600 0.045 0.000 0.986 152 K CA -0.382 55.990 56.287 0.143 0.000 0.866 152 K CB 1.870 34.486 32.500 0.194 0.000 1.103 152 K HN 0.503 nan 8.250 nan 0.000 0.441 153 V N 5.099 125.008 119.914 -0.008 0.000 2.432 153 V HA 0.116 4.245 4.120 0.015 0.000 0.275 153 V C 0.954 177.010 176.094 -0.063 0.000 1.043 153 V CA -0.201 62.064 62.300 -0.058 0.000 0.925 153 V CB 1.294 33.072 31.823 -0.076 0.000 0.985 153 V HN 0.886 nan 8.190 nan 0.000 0.466 154 E N 3.299 123.447 120.200 -0.086 0.000 2.075 154 E HA 0.410 4.769 4.350 0.015 0.000 0.190 154 E C 0.931 177.486 176.600 -0.074 0.000 0.969 154 E CA 0.797 57.160 56.400 -0.062 0.000 0.815 154 E CB 0.374 30.045 29.700 -0.049 0.000 0.776 154 E HN 0.916 nan 8.360 nan 0.000 0.457 155 G N -0.100 108.609 108.800 -0.152 0.000 2.361 155 G HA2 0.084 4.053 3.960 0.015 0.000 0.305 155 G HA3 0.084 4.053 3.960 0.015 0.000 0.305 155 G C -1.942 172.843 174.900 -0.191 0.000 1.367 155 G CA -1.113 43.900 45.100 -0.145 0.000 0.951 155 G HN 0.070 nan 8.290 nan 0.000 0.615 156 W N 0.822 122.135 121.300 0.023 0.000 2.251 156 W HA 0.619 5.287 4.660 0.013 0.000 0.329 156 W C 0.610 177.137 176.519 0.013 0.000 1.234 156 W CA -0.151 57.205 57.345 0.018 0.000 1.228 156 W CB 1.029 30.504 29.460 0.025 0.000 1.135 156 W HN 0.410 nan 8.180 nan 0.000 0.576 157 E N 1.379 121.751 120.200 0.287 0.000 2.339 157 E HA 0.212 4.572 4.350 0.015 0.000 0.262 157 E C -0.170 176.535 176.600 0.175 0.000 0.934 157 E CA -0.963 55.545 56.400 0.180 0.000 0.802 157 E CB 0.950 30.712 29.700 0.103 0.000 1.275 157 E HN 0.433 nan 8.360 nan 0.000 0.427 158 N N -0.632 118.132 118.700 0.106 0.000 2.431 158 N HA 0.192 4.941 4.740 0.015 0.000 0.289 158 N C 0.721 176.268 175.510 0.063 0.000 1.277 158 N CA 0.131 53.225 53.050 0.074 0.000 0.972 158 N CB 0.011 38.527 38.487 0.048 0.000 1.143 158 N HN 0.401 nan 8.380 nan 0.000 0.578 159 A N -0.653 122.191 122.820 0.041 0.000 1.933 159 A HA -0.157 4.172 4.320 0.015 0.000 0.218 159 A C 1.486 179.088 177.584 0.031 0.000 1.175 159 A CA 1.605 53.662 52.037 0.034 0.000 0.628 159 A CB -0.823 18.193 19.000 0.027 0.000 0.814 159 A HN 0.722 nan 8.150 nan 0.000 0.444 160 D N 0.220 120.637 120.400 0.028 0.000 2.117 160 D HA -0.082 4.567 4.640 0.015 0.000 0.197 160 D C 2.216 178.532 176.300 0.027 0.000 0.987 160 D CA 1.562 55.576 54.000 0.023 0.000 0.829 160 D CB -0.420 40.392 40.800 0.020 0.000 0.961 160 D HN 0.432 nan 8.370 nan 0.000 0.460 161 A N 0.981 123.823 122.820 0.036 0.000 1.930 161 A HA -0.013 4.316 4.320 0.015 0.000 0.217 161 A C 2.316 179.921 177.584 0.036 0.000 1.175 161 A CA 2.065 54.124 52.037 0.037 0.000 0.627 161 A CB -0.638 18.390 19.000 0.047 0.000 0.815 161 A HN 0.231 nan 8.150 nan 0.000 0.443 162 A N -0.106 122.740 122.820 0.044 0.000 1.877 162 A HA -0.182 4.147 4.320 0.015 0.000 0.216 162 A C 2.255 179.853 177.584 0.023 0.000 1.186 162 A CA 1.590 53.650 52.037 0.038 0.000 0.620 162 A CB -0.500 18.528 19.000 0.047 0.000 0.822 162 A HN 0.536 nan 8.150 nan 0.000 0.443 163 R N -0.666 119.846 120.500 0.019 0.000 2.091 163 R HA -0.116 4.233 4.340 0.015 0.000 0.238 163 R C 2.493 178.801 176.300 0.013 0.000 1.136 163 R CA 1.217 57.325 56.100 0.012 0.000 0.959 163 R CB -0.502 29.804 30.300 0.011 0.000 0.856 163 R HN 0.529 nan 8.270 nan 0.000 0.437 164 A N 1.206 124.036 122.820 0.016 0.000 1.940 164 A HA -0.175 4.154 4.320 0.015 0.000 0.219 164 A C 2.360 179.953 177.584 0.015 0.000 1.176 164 A CA 1.836 53.882 52.037 0.015 0.000 0.631 164 A CB -0.631 18.379 19.000 0.017 0.000 0.814 164 A HN 0.428 nan 8.150 nan 0.000 0.446 165 A N -0.187 122.642 122.820 0.015 0.000 1.902 165 A HA -0.062 4.267 4.320 0.015 0.000 0.217 165 A C 2.125 179.717 177.584 0.013 0.000 1.181 165 A CA 1.500 53.545 52.037 0.013 0.000 0.623 165 A CB -0.561 18.445 19.000 0.011 0.000 0.818 165 A HN 0.511 nan 8.150 nan 0.000 0.443 166 I N -0.539 120.038 120.570 0.011 0.000 2.202 166 I HA -0.204 3.975 4.170 0.015 0.000 0.242 166 I C 2.370 178.495 176.117 0.014 0.000 1.091 166 I CA 1.098 62.403 61.300 0.008 0.000 1.368 166 I CB -0.414 37.586 38.000 0.001 0.000 1.058 166 I HN 0.148 nan 8.210 nan 0.000 0.410 167 V N 1.188 121.111 119.914 0.014 0.000 2.252 167 V HA -0.364 3.765 4.120 0.015 0.000 0.249 167 V C 2.556 178.665 176.094 0.024 0.000 1.056 167 V CA 2.269 64.580 62.300 0.018 0.000 1.022 167 V CB -0.780 31.052 31.823 0.015 0.000 0.641 167 V HN 0.436 nan 8.190 nan 0.000 0.445 168 K N 0.653 121.066 120.400 0.022 0.000 2.032 168 K HA -0.226 4.103 4.320 0.015 0.000 0.209 168 K C 2.347 178.968 176.600 0.035 0.000 1.048 168 K CA 2.092 58.394 56.287 0.025 0.000 0.927 168 K CB -0.270 32.242 32.500 0.020 0.000 0.712 168 K HN 0.638 nan 8.250 nan 0.000 0.441 169 S N -0.221 115.500 115.700 0.035 0.000 2.436 169 S HA 0.020 4.499 4.470 0.015 0.000 0.228 169 S C 2.119 176.763 174.600 0.074 0.000 1.014 169 S CA 0.603 58.832 58.200 0.049 0.000 0.950 169 S CB -0.007 63.215 63.200 0.036 0.000 0.784 169 S HN 0.394 nan 8.310 nan 0.000 0.504 170 A N 2.076 124.931 122.820 0.059 0.000 1.897 170 A HA 0.438 4.767 4.320 0.015 0.000 0.215 170 A C 2.521 180.169 177.584 0.107 0.000 1.181 170 A CA 1.388 53.470 52.037 0.074 0.000 0.620 170 A CB -1.422 17.603 19.000 0.042 0.000 0.821 170 A HN 0.803 nan 8.150 nan 0.000 0.443 171 A N 0.028 122.893 122.820 0.074 0.000 1.908 171 A HA 0.126 4.455 4.320 0.015 0.000 0.218 171 A C 2.441 180.069 177.584 0.073 0.000 1.181 171 A CA 2.081 54.157 52.037 0.065 0.000 0.627 171 A CB -0.926 18.099 19.000 0.042 0.000 0.818 171 A HN 1.062 nan 8.150 nan 0.000 0.445 172 A N -1.913 120.955 122.820 0.079 0.000 2.015 172 A HA 0.061 4.390 4.320 0.015 0.000 0.219 172 A C 1.059 178.697 177.584 0.088 0.000 1.163 172 A CA 0.559 52.636 52.037 0.067 0.000 0.646 172 A CB -0.534 18.502 19.000 0.060 0.000 0.806 172 A HN 0.582 nan 8.150 nan 0.000 0.448 173 Y N 1.133 121.440 120.300 0.011 0.000 2.569 173 Y HA 0.236 4.796 4.550 0.016 0.000 0.332 173 Y C 0.659 176.567 175.900 0.012 0.000 1.120 173 Y CA -0.071 58.037 58.100 0.013 0.000 1.416 173 Y CB 0.689 39.161 38.460 0.021 0.000 1.210 173 Y HN -0.028 nan 8.280 nan 0.000 0.528 174 K N 4.510 124.577 120.400 -0.554 0.000 2.402 174 K HA 0.259 4.588 4.320 0.015 0.000 0.204 174 K C 0.703 176.980 176.600 -0.540 0.000 1.056 174 K CA 0.382 56.431 56.287 -0.397 0.000 1.069 174 K CB 0.542 32.918 32.500 -0.207 0.000 0.888 174 K HN 0.834 nan 8.250 nan 0.000 0.546 175 G N 0.000 108.111 108.800 -1.148 0.000 5.446 175 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 175 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 175 G CA 0.000 44.711 45.100 -0.648 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925