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 2qie_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQFEIVIEP IQTEQYREFT INEYQGAVVV FTGHVREWTK GVKTEYLEYE DATA SEQUENCE AYIPMAEKKL AQIGDEINEK WPGTITSIVH RIGPLQISDI AVLIAVSSPH DATA SEQUENCE RKDAYRANEY AIERIKEIVP IWKKEIWEDG SKWQGH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.114 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.431 32.600 -0.282 0.000 1.302 2 K N 2.696 123.040 120.400 -0.094 0.000 2.098 2 K HA 0.262 4.583 4.320 0.001 0.000 0.258 2 K C 0.309 176.743 176.600 -0.277 0.000 0.973 2 K CA -0.348 55.869 56.287 -0.116 0.000 0.898 2 K CB 1.823 34.304 32.500 -0.031 0.000 1.057 2 K HN 0.920 nan 8.250 nan 0.000 0.447 3 Q N 1.310 120.839 119.800 -0.453 0.000 2.124 3 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 3 Q C -0.555 174.900 176.000 -0.907 0.000 0.977 3 Q CA 1.534 56.788 55.803 -0.916 0.000 0.850 3 Q CB 0.203 28.402 28.738 -0.898 0.000 0.901 3 Q HN 0.410 nan 8.270 nan 0.000 0.429 4 F N 0.373 120.273 119.950 -0.084 0.000 2.496 4 F HA 0.460 4.987 4.527 0.001 0.000 0.341 4 F C -0.552 175.228 175.800 -0.033 0.000 1.134 4 F CA -0.818 57.153 58.000 -0.048 0.000 0.968 4 F CB 1.798 40.779 39.000 -0.032 0.000 1.205 4 F HN -0.075 nan 8.300 nan 0.000 0.436 5 E N 3.091 123.359 120.200 0.114 0.000 2.356 5 E HA 0.543 4.894 4.350 0.001 0.000 0.275 5 E C -1.589 175.042 176.600 0.051 0.000 0.904 5 E CA -0.747 55.693 56.400 0.067 0.000 0.757 5 E CB 2.059 31.790 29.700 0.052 0.000 1.232 5 E HN 0.359 nan 8.360 nan 0.000 0.442 6 I N 4.050 124.645 120.570 0.042 0.000 2.359 6 I HA 0.326 4.497 4.170 0.001 0.000 0.294 6 I C 0.011 176.153 176.117 0.042 0.000 0.987 6 I CA -0.716 60.608 61.300 0.040 0.000 1.225 6 I CB 0.932 38.947 38.000 0.026 0.000 1.366 6 I HN 0.389 nan 8.210 nan 0.000 0.466 7 V N 4.624 124.563 119.914 0.042 0.000 2.823 7 V HA 0.582 4.703 4.120 0.001 0.000 0.312 7 V C 0.399 176.520 176.094 0.044 0.000 1.072 7 V CA -0.593 61.730 62.300 0.039 0.000 0.937 7 V CB 2.376 34.217 31.823 0.031 0.000 1.013 7 V HN 0.615 nan 8.190 nan 0.000 0.430 8 I N -0.118 120.479 120.570 0.046 0.000 2.867 8 I HA 0.237 4.408 4.170 0.001 0.000 0.265 8 I C 1.185 177.326 176.117 0.040 0.000 1.162 8 I CA 0.416 61.747 61.300 0.052 0.000 1.471 8 I CB 0.194 38.226 38.000 0.053 0.000 1.123 8 I HN 0.775 nan 8.210 nan 0.000 0.440 9 E N 1.987 122.206 120.200 0.031 0.000 2.366 9 E HA 0.209 4.560 4.350 0.001 0.000 0.266 9 E C -2.317 174.292 176.600 0.015 0.000 1.051 9 E CA -2.090 54.325 56.400 0.024 0.000 0.884 9 E CB 0.489 30.204 29.700 0.024 0.000 1.006 9 E HN -0.116 nan 8.360 nan 0.000 0.417 10 P HA -0.035 nan 4.420 nan 0.000 0.262 10 P C -0.602 176.698 177.300 0.000 0.000 1.182 10 P CA 0.575 63.674 63.100 -0.001 0.000 0.761 10 P CB 0.226 31.928 31.700 0.004 0.000 0.795 11 I N 3.324 123.879 120.570 -0.025 0.000 2.533 11 I HA -0.013 4.157 4.170 0.001 0.000 0.284 11 I C 1.001 177.137 176.117 0.032 0.000 1.109 11 I CA 0.431 61.726 61.300 -0.009 0.000 1.412 11 I CB -0.010 37.925 38.000 -0.108 0.000 1.396 11 I HN 0.216 nan 8.210 nan 0.000 0.543 12 Q N 4.601 124.462 119.800 0.102 0.000 2.303 12 Q HA 0.183 4.524 4.340 0.001 0.000 0.257 12 Q C 0.944 177.049 176.000 0.175 0.000 0.941 12 Q CA -0.344 55.515 55.803 0.094 0.000 0.931 12 Q CB 1.682 30.452 28.738 0.053 0.000 1.215 12 Q HN 0.804 nan 8.270 nan 0.000 0.437 13 T N -1.378 113.250 114.554 0.123 0.000 2.983 13 T HA -0.024 4.327 4.350 0.001 0.000 0.250 13 T C 1.374 176.176 174.700 0.169 0.000 1.037 13 T CA 0.193 62.391 62.100 0.163 0.000 1.142 13 T CB 0.117 69.019 68.868 0.057 0.000 0.876 13 T HN 0.396 nan 8.240 nan 0.000 0.455 14 E N 1.967 122.215 120.200 0.080 0.000 2.160 14 E HA -0.218 4.133 4.350 0.001 0.000 0.195 14 E C 2.459 179.076 176.600 0.029 0.000 0.991 14 E CA 1.599 58.028 56.400 0.049 0.000 0.810 14 E CB -0.242 29.471 29.700 0.020 0.000 0.742 14 E HN 0.909 nan 8.360 nan 0.000 0.466 15 Q N -0.959 118.823 119.800 -0.030 0.000 2.170 15 Q HA -0.187 4.153 4.340 0.001 0.000 0.203 15 Q C 1.742 177.643 176.000 -0.165 0.000 0.976 15 Q CA 1.471 57.187 55.803 -0.144 0.000 0.858 15 Q CB -0.629 27.939 28.738 -0.283 0.000 0.907 15 Q HN 0.345 nan 8.270 nan 0.000 0.433 16 Y N 1.099 121.401 120.300 0.002 0.000 2.220 16 Y HA -0.063 4.488 4.550 0.002 0.000 0.291 16 Y C 2.716 178.649 175.900 0.055 0.000 1.129 16 Y CA 1.253 59.351 58.100 -0.004 0.000 1.161 16 Y CB -0.213 38.209 38.460 -0.062 0.000 0.997 16 Y HN 0.083 nan 8.280 nan 0.000 0.522 17 R N 0.786 121.388 120.500 0.170 0.000 2.094 17 R HA -0.207 4.134 4.340 0.001 0.000 0.239 17 R C 1.894 178.246 176.300 0.086 0.000 1.137 17 R CA 2.021 58.183 56.100 0.103 0.000 0.943 17 R CB -0.147 30.189 30.300 0.061 0.000 0.850 17 R HN 0.243 nan 8.270 nan 0.000 0.433 18 E N 0.070 120.306 120.200 0.061 0.000 2.110 18 E HA -0.210 4.141 4.350 0.001 0.000 0.193 18 E C 1.707 178.330 176.600 0.040 0.000 0.988 18 E CA 1.006 57.423 56.400 0.028 0.000 0.804 18 E CB -0.428 29.273 29.700 0.002 0.000 0.745 18 E HN 0.399 nan 8.360 nan 0.000 0.458 19 F N 2.073 121.980 119.950 -0.072 0.000 2.161 19 F HA -0.227 4.301 4.527 0.001 0.000 0.300 19 F C 2.431 178.207 175.800 -0.040 0.000 1.089 19 F CA 2.140 60.096 58.000 -0.074 0.000 1.282 19 F CB -0.177 38.758 39.000 -0.110 0.000 1.010 19 F HN 0.036 nan 8.300 nan 0.000 0.485 20 T N -1.236 113.410 114.554 0.154 0.000 3.113 20 T HA 0.163 4.514 4.350 0.001 0.000 0.256 20 T C 0.873 175.566 174.700 -0.012 0.000 1.131 20 T CA 0.037 62.187 62.100 0.083 0.000 1.074 20 T CB -0.824 68.132 68.868 0.146 0.000 0.944 20 T HN 0.143 nan 8.240 nan 0.000 0.516 21 I N 3.457 124.007 120.570 -0.033 0.000 2.474 21 I HA 0.418 4.589 4.170 0.001 0.000 0.287 21 I C 0.043 176.125 176.117 -0.058 0.000 1.048 21 I CA -0.795 60.484 61.300 -0.035 0.000 1.383 21 I CB 0.584 38.565 38.000 -0.032 0.000 1.412 21 I HN 0.403 nan 8.210 nan 0.000 0.531 22 N N 2.685 121.365 118.700 -0.033 0.000 3.039 22 N HA 0.183 4.924 4.740 0.001 0.000 0.257 22 N C -0.229 175.238 175.510 -0.072 0.000 1.497 22 N CA -0.841 52.182 53.050 -0.046 0.000 0.861 22 N CB 0.553 39.038 38.487 -0.004 0.000 1.479 22 N HN 0.363 nan 8.380 nan 0.000 0.547 23 E N -0.897 119.201 120.200 -0.171 0.000 2.267 23 E HA -0.104 4.246 4.350 0.001 0.000 0.197 23 E C 0.457 176.885 176.600 -0.286 0.000 0.998 23 E CA 1.487 57.727 56.400 -0.267 0.000 0.830 23 E CB -0.590 28.868 29.700 -0.404 0.000 0.751 23 E HN 0.595 nan 8.360 nan 0.000 0.491 24 Y N 0.630 120.913 120.300 -0.029 0.000 2.519 24 Y HA 0.046 4.597 4.550 0.001 0.000 0.287 24 Y C 0.669 176.549 175.900 -0.033 0.000 1.128 24 Y CA -0.054 58.033 58.100 -0.022 0.000 1.282 24 Y CB 0.355 38.811 38.460 -0.008 0.000 1.027 24 Y HN -0.079 nan 8.280 nan 0.000 0.551 25 Q N 0.390 120.238 119.800 0.080 0.000 2.294 25 Q HA 0.225 4.566 4.340 0.001 0.000 0.257 25 Q C 0.966 176.948 176.000 -0.031 0.000 0.955 25 Q CA 0.171 55.991 55.803 0.028 0.000 0.936 25 Q CB 1.575 30.325 28.738 0.021 0.000 1.188 25 Q HN 0.425 nan 8.270 nan 0.000 0.420 26 G N 1.020 109.778 108.800 -0.070 0.000 2.719 26 G HA2 0.338 4.299 3.960 0.001 0.000 0.211 26 G HA3 0.338 4.299 3.960 0.001 0.000 0.211 26 G C 0.129 174.978 174.900 -0.087 0.000 1.140 26 G CA 0.560 45.593 45.100 -0.111 0.000 0.790 26 G HN 0.626 nan 8.290 nan 0.000 0.529 27 A N -0.301 122.473 122.820 -0.077 0.000 2.422 27 A HA 0.707 5.027 4.320 0.001 0.000 0.302 27 A C -1.525 176.007 177.584 -0.086 0.000 1.041 27 A CA -0.396 51.589 52.037 -0.087 0.000 0.708 27 A CB 2.186 21.124 19.000 -0.103 0.000 1.257 27 A HN 0.304 nan 8.150 nan 0.000 0.414 28 V N 2.034 121.891 119.914 -0.095 0.000 2.540 28 V HA 0.561 4.681 4.120 0.001 0.000 0.302 28 V C -0.524 175.488 176.094 -0.137 0.000 1.035 28 V CA -0.586 61.664 62.300 -0.083 0.000 0.873 28 V CB 1.696 33.498 31.823 -0.034 0.000 0.992 28 V HN 0.697 nan 8.190 nan 0.000 0.428 29 V N 5.193 125.013 119.914 -0.156 0.000 2.448 29 V HA 0.555 4.676 4.120 0.001 0.000 0.295 29 V C -0.370 175.696 176.094 -0.047 0.000 1.025 29 V CA -0.553 61.641 62.300 -0.176 0.000 0.859 29 V CB 2.019 33.648 31.823 -0.324 0.000 0.988 29 V HN 0.615 nan 8.190 nan 0.000 0.431 30 V N 5.472 125.386 119.914 -0.000 0.000 2.487 30 V HA 0.470 4.591 4.120 0.001 0.000 0.298 30 V C -0.729 175.428 176.094 0.104 0.000 1.028 30 V CA -0.587 61.739 62.300 0.045 0.000 0.860 30 V CB 1.682 33.519 31.823 0.024 0.000 0.991 30 V HN 0.721 nan 8.190 nan 0.000 0.427 31 F N 4.663 124.596 119.950 -0.029 0.000 2.436 31 F HA 0.721 5.249 4.527 0.001 0.000 0.340 31 F C 0.424 176.195 175.800 -0.049 0.000 1.113 31 F CA -0.191 57.800 58.000 -0.016 0.000 1.022 31 F CB 1.669 40.661 39.000 -0.014 0.000 1.128 31 F HN 0.573 nan 8.300 nan 0.000 0.466 32 T N 2.426 116.548 114.554 -0.720 0.000 2.807 32 T HA 0.696 5.047 4.350 0.001 0.000 0.279 32 T C -0.116 173.960 174.700 -1.039 0.000 0.993 32 T CA -0.763 60.911 62.100 -0.709 0.000 0.970 32 T CB 1.432 70.063 68.868 -0.395 0.000 0.950 32 T HN 0.932 nan 8.240 nan 0.000 0.441 33 G N 2.169 110.506 108.800 -0.770 0.000 2.335 33 G HA2 0.538 4.498 3.960 0.001 0.000 0.314 33 G HA3 0.538 4.498 3.960 0.001 0.000 0.314 33 G C -0.588 174.090 174.900 -0.371 0.000 1.129 33 G CA -0.576 44.277 45.100 -0.411 0.000 0.912 33 G HN 0.840 nan 8.290 nan 0.000 0.443 34 H N 1.317 120.307 119.070 -0.133 0.000 2.529 34 H HA 0.294 4.850 4.556 0.001 0.000 0.348 34 H C -0.366 174.968 175.328 0.009 0.000 1.152 34 H CA -0.661 55.347 56.048 -0.067 0.000 1.202 34 H CB 2.534 32.256 29.762 -0.066 0.000 1.562 34 H HN 0.209 nan 8.280 nan 0.000 0.515 35 V N 3.168 123.170 119.914 0.147 0.000 2.521 35 V HA 0.036 4.157 4.120 0.001 0.000 0.286 35 V C 0.797 176.957 176.094 0.111 0.000 1.034 35 V CA 0.192 62.574 62.300 0.136 0.000 1.045 35 V CB 0.426 32.329 31.823 0.133 0.000 0.974 35 V HN 0.559 nan 8.190 nan 0.000 0.480 36 R N 3.141 123.697 120.500 0.093 0.000 2.346 36 R HA 0.268 4.609 4.340 0.001 0.000 0.311 36 R C 1.039 177.348 176.300 0.014 0.000 0.983 36 R CA -0.461 55.684 56.100 0.075 0.000 0.880 36 R CB 1.159 31.517 30.300 0.097 0.000 1.100 36 R HN 0.897 nan 8.270 nan 0.000 0.453 37 E N 3.376 123.557 120.200 -0.030 0.000 2.072 37 E HA -0.093 4.257 4.350 0.001 0.000 0.190 37 E C -0.668 175.645 176.600 -0.479 0.000 0.982 37 E CA 0.952 57.190 56.400 -0.270 0.000 0.803 37 E CB 0.239 29.753 29.700 -0.309 0.000 0.755 37 E HN 0.481 nan 8.360 nan 0.000 0.453 38 W N 0.065 121.391 121.300 0.043 0.000 2.600 38 W HA 0.357 5.018 4.660 0.001 0.000 0.325 38 W C -1.105 175.431 176.519 0.028 0.000 1.034 38 W CA -0.789 56.574 57.345 0.029 0.000 1.226 38 W CB 2.065 31.536 29.460 0.019 0.000 1.379 38 W HN -0.313 nan 8.180 nan 0.000 0.466 39 T N 3.391 118.093 114.554 0.245 0.000 2.991 39 T HA 0.179 4.529 4.350 0.001 0.000 0.347 39 T C -0.243 174.539 174.700 0.138 0.000 1.122 39 T CA -1.127 61.066 62.100 0.155 0.000 1.062 39 T CB 0.458 69.384 68.868 0.097 0.000 1.043 39 T HN 0.515 nan 8.240 nan 0.000 0.491 40 K N 1.709 122.184 120.400 0.124 0.000 3.730 40 K HA -0.239 4.082 4.320 0.001 0.000 0.276 40 K C 1.045 177.694 176.600 0.081 0.000 0.904 40 K CA 0.874 57.207 56.287 0.077 0.000 0.741 40 K CB -2.413 30.116 32.500 0.048 0.000 1.542 40 K HN 1.130 nan 8.250 nan 0.000 0.446 41 G N -1.215 107.663 108.800 0.131 0.000 2.358 41 G HA2 -0.309 3.652 3.960 0.001 0.000 0.224 41 G HA3 -0.309 3.652 3.960 0.001 0.000 0.224 41 G C 0.270 175.351 174.900 0.301 0.000 1.073 41 G CA -0.162 45.021 45.100 0.139 0.000 0.635 41 G HN 0.529 nan 8.290 nan 0.000 0.509 42 V N 2.497 122.533 119.914 0.204 0.000 2.686 42 V HA 0.499 4.619 4.120 0.001 0.000 0.295 42 V C 0.633 176.771 176.094 0.073 0.000 1.055 42 V CA -0.195 62.155 62.300 0.083 0.000 1.050 42 V CB 1.719 33.500 31.823 -0.069 0.000 0.984 42 V HN 0.317 nan 8.190 nan 0.000 0.482 43 K N 2.713 123.025 120.400 -0.146 0.000 2.265 43 K HA 0.395 4.716 4.320 0.001 0.000 0.267 43 K C -0.505 175.959 176.600 -0.227 0.000 0.994 43 K CA -0.235 55.734 56.287 -0.530 0.000 0.860 43 K CB 1.520 33.643 32.500 -0.628 0.000 1.099 43 K HN 0.780 nan 8.250 nan 0.000 0.448 44 T N 4.375 118.785 114.554 -0.239 0.000 2.767 44 T HA 0.167 4.518 4.350 0.001 0.000 0.288 44 T C 1.154 175.801 174.700 -0.088 0.000 0.963 44 T CA -0.594 61.472 62.100 -0.057 0.000 1.019 44 T CB 1.276 70.125 68.868 -0.031 0.000 0.923 44 T HN 0.410 nan 8.240 nan 0.000 0.468 45 E N 2.218 122.421 120.200 0.005 0.000 2.016 45 E HA 0.035 4.385 4.350 0.001 0.000 0.190 45 E C 0.250 176.954 176.600 0.173 0.000 0.985 45 E CA 1.372 57.815 56.400 0.072 0.000 0.802 45 E CB 0.123 29.916 29.700 0.155 0.000 0.762 45 E HN 0.858 nan 8.360 nan 0.000 0.448 46 Y N -2.522 117.730 120.300 -0.080 0.000 2.713 46 Y HA 0.552 5.103 4.550 0.001 0.000 0.335 46 Y C -1.309 174.535 175.900 -0.093 0.000 1.222 46 Y CA -1.193 56.868 58.100 -0.065 0.000 1.061 46 Y CB 0.714 39.142 38.460 -0.053 0.000 1.314 46 Y HN -0.234 nan 8.280 nan 0.000 0.453 47 L N 1.573 122.690 121.223 -0.177 0.000 2.313 47 L HA 0.642 4.982 4.340 0.001 0.000 0.268 47 L C -0.963 175.745 176.870 -0.270 0.000 1.010 47 L CA -0.939 53.708 54.840 -0.321 0.000 0.814 47 L CB 2.150 44.127 42.059 -0.135 0.000 1.304 47 L HN 0.815 nan 8.230 nan 0.000 0.441 48 E N 0.544 120.522 120.200 -0.370 0.000 2.283 48 E HA 0.343 4.694 4.350 0.001 0.000 0.258 48 E C -1.824 174.713 176.600 -0.104 0.000 0.893 48 E CA -0.459 55.851 56.400 -0.150 0.000 0.798 48 E CB 1.170 30.733 29.700 -0.228 0.000 1.242 48 E HN 0.289 nan 8.360 nan 0.000 0.414 49 Y N 2.234 122.619 120.300 0.141 0.000 2.310 49 Y HA 0.294 4.845 4.550 0.001 0.000 0.326 49 Y C 0.639 176.705 175.900 0.277 0.000 1.151 49 Y CA -0.284 57.956 58.100 0.234 0.000 1.195 49 Y CB 1.252 39.834 38.460 0.202 0.000 1.210 49 Y HN 0.488 nan 8.280 nan 0.000 0.483 50 E N 1.487 121.994 120.200 0.512 0.000 2.410 50 E HA 0.955 5.306 4.350 0.001 0.000 0.269 50 E C -1.750 175.104 176.600 0.423 0.000 0.937 50 E CA -1.485 55.162 56.400 0.412 0.000 0.793 50 E CB 2.432 32.353 29.700 0.367 0.000 1.314 50 E HN 0.592 nan 8.360 nan 0.000 0.447 51 A N 0.618 123.651 122.820 0.356 0.000 2.612 51 A HA 0.396 4.717 4.320 0.001 0.000 0.293 51 A C -2.151 175.656 177.584 0.372 0.000 1.075 51 A CA -0.740 51.446 52.037 0.249 0.000 0.680 51 A CB 1.350 20.373 19.000 0.039 0.000 1.279 51 A HN 0.601 nan 8.150 nan 0.000 0.411 52 Y N 3.222 123.619 120.300 0.163 0.000 2.751 52 Y HA 0.401 4.952 4.550 0.002 0.000 0.333 52 Y C 0.974 176.895 175.900 0.035 0.000 1.122 52 Y CA -1.434 56.745 58.100 0.132 0.000 1.367 52 Y CB -0.534 38.031 38.460 0.176 0.000 1.242 52 Y HN 0.567 nan 8.280 nan 0.000 0.505 53 I N 6.251 126.917 120.570 0.160 0.000 2.091 53 I HA -0.256 3.915 4.170 0.001 0.000 0.239 53 I C -0.343 175.715 176.117 -0.099 0.000 1.061 53 I CA 1.351 62.663 61.300 0.020 0.000 1.317 53 I CB -1.189 36.846 38.000 0.058 0.000 1.031 53 I HN 0.386 nan 8.210 nan 0.000 0.401 54 P HA -0.204 nan 4.420 nan 0.000 0.218 54 P C 1.818 178.930 177.300 -0.313 0.000 1.149 54 P CA 1.751 64.731 63.100 -0.200 0.000 0.817 54 P CB -0.100 31.500 31.700 -0.167 0.000 0.785 55 M N -0.523 118.724 119.600 -0.588 0.000 2.236 55 M HA 0.019 4.499 4.480 0.001 0.000 0.266 55 M C 2.113 178.250 176.300 -0.272 0.000 1.070 55 M CA 1.619 56.628 55.300 -0.484 0.000 1.137 55 M CB -0.374 31.802 32.600 -0.706 0.000 1.378 55 M HN -0.127 nan 8.290 nan 0.000 0.426 56 A N 0.361 123.039 122.820 -0.236 0.000 1.933 56 A HA -0.182 4.139 4.320 0.001 0.000 0.218 56 A C 1.859 179.364 177.584 -0.132 0.000 1.175 56 A CA 1.894 53.827 52.037 -0.172 0.000 0.628 56 A CB -0.754 18.148 19.000 -0.164 0.000 0.814 56 A HN 0.662 nan 8.150 nan 0.000 0.444 57 E N -0.197 119.939 120.200 -0.107 0.000 2.106 57 E HA -0.163 4.188 4.350 0.001 0.000 0.192 57 E C 2.022 178.570 176.600 -0.088 0.000 0.984 57 E CA 1.099 57.466 56.400 -0.054 0.000 0.806 57 E CB -0.148 29.542 29.700 -0.016 0.000 0.750 57 E HN 0.561 nan 8.360 nan 0.000 0.458 58 K N 0.817 121.146 120.400 -0.118 0.000 2.032 58 K HA -0.138 4.182 4.320 0.001 0.000 0.209 58 K C 2.105 178.609 176.600 -0.159 0.000 1.048 58 K CA 0.980 57.192 56.287 -0.126 0.000 0.927 58 K CB 0.036 32.463 32.500 -0.122 0.000 0.712 58 K HN -0.067 nan 8.250 nan 0.000 0.441 59 K N 0.862 121.168 120.400 -0.156 0.000 2.148 59 K HA -0.065 4.255 4.320 0.001 0.000 0.204 59 K C 2.156 178.639 176.600 -0.195 0.000 1.050 59 K CA 0.897 57.091 56.287 -0.155 0.000 0.942 59 K CB -0.165 32.252 32.500 -0.138 0.000 0.724 59 K HN 0.171 nan 8.250 nan 0.000 0.446 60 L N 0.430 121.526 121.223 -0.211 0.000 2.056 60 L HA -0.130 4.211 4.340 0.001 0.000 0.207 60 L C 2.537 178.988 176.870 -0.699 0.000 1.078 60 L CA 1.161 55.841 54.840 -0.267 0.000 0.749 60 L CB -0.567 41.443 42.059 -0.083 0.000 0.901 60 L HN 0.075 nan 8.230 nan 0.000 0.433 61 A N -0.673 121.657 122.820 -0.817 0.000 1.972 61 A HA -0.266 4.055 4.320 0.001 0.000 0.219 61 A C 2.271 179.519 177.584 -0.561 0.000 1.169 61 A CA 1.633 53.001 52.037 -1.114 0.000 0.635 61 A CB -0.528 18.174 19.000 -0.495 0.000 0.810 61 A HN 0.494 nan 8.150 nan 0.000 0.446 62 Q N -0.424 119.182 119.800 -0.324 0.000 2.170 62 Q HA -0.123 4.218 4.340 0.001 0.000 0.203 62 Q C 1.821 177.752 176.000 -0.115 0.000 0.976 62 Q CA 1.449 57.151 55.803 -0.168 0.000 0.858 62 Q CB -0.208 28.459 28.738 -0.118 0.000 0.907 62 Q HN 0.752 nan 8.270 nan 0.000 0.433 63 I N -0.254 120.223 120.570 -0.155 0.000 2.286 63 I HA -0.125 4.046 4.170 0.001 0.000 0.245 63 I C 2.330 178.480 176.117 0.054 0.000 1.104 63 I CA 0.823 62.111 61.300 -0.020 0.000 1.397 63 I CB -0.625 37.344 38.000 -0.052 0.000 1.072 63 I HN 0.303 nan 8.210 nan 0.000 0.417 64 G N 1.129 109.875 108.800 -0.091 0.000 2.513 64 G HA2 -0.301 3.660 3.960 0.001 0.000 0.219 64 G HA3 -0.301 3.660 3.960 0.001 0.000 0.219 64 G C 1.235 176.211 174.900 0.126 0.000 1.160 64 G CA 1.367 46.532 45.100 0.108 0.000 0.767 64 G HN 0.305 nan 8.290 nan 0.000 0.571 65 D N 0.643 121.063 120.400 0.033 0.000 2.123 65 D HA -0.070 4.571 4.640 0.001 0.000 0.196 65 D C 2.405 178.743 176.300 0.064 0.000 0.992 65 D CA 1.158 55.187 54.000 0.048 0.000 0.833 65 D CB -0.372 40.431 40.800 0.004 0.000 0.954 65 D HN 0.490 nan 8.370 nan 0.000 0.455 66 E N 0.176 120.430 120.200 0.090 0.000 2.077 66 E HA -0.111 4.240 4.350 0.001 0.000 0.193 66 E C 2.337 178.987 176.600 0.083 0.000 0.989 66 E CA 0.493 56.954 56.400 0.102 0.000 0.800 66 E CB -0.039 29.815 29.700 0.257 0.000 0.746 66 E HN 0.299 nan 8.360 nan 0.000 0.452 67 I N 1.454 122.164 120.570 0.233 0.000 2.252 67 I HA -0.258 3.913 4.170 0.001 0.000 0.245 67 I C 1.905 178.181 176.117 0.266 0.000 1.102 67 I CA 0.696 62.214 61.300 0.363 0.000 1.385 67 I CB -0.268 37.972 38.000 0.400 0.000 1.064 67 I HN 0.095 nan 8.210 nan 0.000 0.414 68 N N 0.621 119.427 118.700 0.177 0.000 2.205 68 N HA -0.231 4.510 4.740 0.001 0.000 0.186 68 N C 1.766 177.302 175.510 0.045 0.000 1.015 68 N CA 1.266 54.390 53.050 0.123 0.000 0.862 68 N CB -0.301 38.251 38.487 0.108 0.000 0.986 68 N HN 0.396 nan 8.380 nan 0.000 0.429 69 E N 1.440 121.637 120.200 -0.006 0.000 2.028 69 E HA -0.075 4.276 4.350 0.001 0.000 0.191 69 E C 1.541 178.024 176.600 -0.195 0.000 0.988 69 E CA 1.500 57.849 56.400 -0.084 0.000 0.799 69 E CB 0.021 29.668 29.700 -0.089 0.000 0.755 69 E HN 0.240 nan 8.360 nan 0.000 0.447 70 K N -1.203 118.985 120.400 -0.355 0.000 2.167 70 K HA -0.005 4.316 4.320 0.001 0.000 0.203 70 K C -0.024 176.062 176.600 -0.857 0.000 1.052 70 K CA 0.645 56.463 56.287 -0.783 0.000 0.956 70 K CB 0.188 31.817 32.500 -1.452 0.000 0.735 70 K HN 0.218 nan 8.250 nan 0.000 0.451 71 W N 2.162 123.424 121.300 -0.063 0.000 2.319 71 W HA 0.288 4.949 4.660 0.001 0.000 0.288 71 W C -2.792 173.722 176.519 -0.009 0.000 0.959 71 W CA -2.669 54.658 57.345 -0.029 0.000 1.784 71 W CB 0.351 29.801 29.460 -0.017 0.000 1.848 71 W HN -0.181 nan 8.180 nan 0.000 0.408 72 P HA 0.073 nan 4.420 nan 0.000 0.265 72 P C 1.054 178.410 177.300 0.093 0.000 1.187 72 P CA 1.802 64.945 63.100 0.072 0.000 0.766 72 P CB 0.778 32.489 31.700 0.019 0.000 0.820 73 G N 1.193 110.034 108.800 0.067 0.000 2.213 73 G HA2 -0.211 3.750 3.960 0.001 0.000 0.236 73 G HA3 -0.211 3.750 3.960 0.001 0.000 0.236 73 G C 0.287 175.235 174.900 0.080 0.000 0.991 73 G CA 0.218 45.349 45.100 0.051 0.000 0.629 73 G HN 0.802 nan 8.290 nan 0.000 0.517 74 T N -0.087 114.538 114.554 0.118 0.000 2.913 74 T HA 0.676 5.027 4.350 0.001 0.000 0.297 74 T C 0.303 175.074 174.700 0.118 0.000 1.029 74 T CA -0.226 61.945 62.100 0.118 0.000 1.104 74 T CB 2.038 71.000 68.868 0.156 0.000 0.964 74 T HN 0.541 nan 8.240 nan 0.000 0.532 75 I N 1.688 122.324 120.570 0.111 0.000 2.530 75 I HA 0.468 4.639 4.170 0.001 0.000 0.297 75 I C -0.016 176.202 176.117 0.167 0.000 1.011 75 I CA -0.814 60.571 61.300 0.140 0.000 1.107 75 I CB 2.443 40.503 38.000 0.100 0.000 1.285 75 I HN 0.702 nan 8.210 nan 0.000 0.436 76 T N 3.054 117.739 114.554 0.218 0.000 2.893 76 T HA 0.504 4.855 4.350 0.001 0.000 0.293 76 T C -0.882 173.875 174.700 0.096 0.000 1.027 76 T CA -0.712 61.513 62.100 0.208 0.000 0.988 76 T CB 1.918 70.970 68.868 0.307 0.000 1.043 76 T HN 0.538 nan 8.240 nan 0.000 0.461 77 S N 1.855 117.566 115.700 0.018 0.000 2.540 77 S HA 0.823 5.293 4.470 0.001 0.000 0.275 77 S C -1.620 172.932 174.600 -0.080 0.000 1.123 77 S CA -0.688 57.367 58.200 -0.243 0.000 0.907 77 S CB 0.566 63.612 63.200 -0.255 0.000 1.081 77 S HN 0.612 nan 8.310 nan 0.000 0.476 78 I N 3.331 123.851 120.570 -0.083 0.000 2.607 78 I HA 0.564 4.735 4.170 0.001 0.000 0.290 78 I C -1.030 175.045 176.117 -0.069 0.000 1.129 78 I CA -0.939 60.363 61.300 0.003 0.000 1.042 78 I CB 2.098 40.225 38.000 0.211 0.000 1.242 78 I HN 0.412 nan 8.210 nan 0.000 0.421 79 V N 5.777 125.555 119.914 -0.226 0.000 2.709 79 V HA 0.565 4.686 4.120 0.001 0.000 0.308 79 V C -1.480 174.521 176.094 -0.154 0.000 1.062 79 V CA -0.178 61.999 62.300 -0.206 0.000 0.901 79 V CB 2.172 33.742 31.823 -0.422 0.000 1.003 79 V HN 0.744 nan 8.190 nan 0.000 0.425 80 H N 5.883 124.867 119.070 -0.143 0.000 2.589 80 H HA 0.533 5.090 4.556 0.001 0.000 0.351 80 H C -0.610 174.628 175.328 -0.150 0.000 1.074 80 H CA -0.567 55.383 56.048 -0.165 0.000 1.203 80 H CB 1.952 31.629 29.762 -0.142 0.000 1.558 80 H HN 0.787 nan 8.280 nan 0.000 0.522 81 R N 4.050 124.545 120.500 -0.008 0.000 2.500 81 R HA 0.477 4.817 4.340 0.001 0.000 0.277 81 R C -0.069 176.287 176.300 0.094 0.000 1.026 81 R CA -0.524 55.579 56.100 0.005 0.000 1.058 81 R CB 0.756 30.995 30.300 -0.102 0.000 1.078 81 R HN 0.684 nan 8.270 nan 0.000 0.509 82 I N -1.277 119.357 120.570 0.107 0.000 3.239 82 I HA 0.834 5.005 4.170 0.001 0.000 0.314 82 I C 0.111 176.341 176.117 0.189 0.000 1.126 82 I CA -0.632 60.781 61.300 0.187 0.000 0.973 82 I CB 2.006 40.114 38.000 0.179 0.000 1.252 82 I HN 0.815 nan 8.210 nan 0.000 0.463 83 G N 1.772 110.714 108.800 0.237 0.000 2.627 83 G HA2 -0.057 3.904 3.960 0.001 0.000 0.214 83 G HA3 -0.057 3.904 3.960 0.001 0.000 0.214 83 G C -3.165 171.870 174.900 0.225 0.000 1.331 83 G CA -0.505 44.713 45.100 0.196 0.000 0.891 83 G HN 0.698 nan 8.290 nan 0.000 0.539 84 P HA 0.571 nan 4.420 nan 0.000 0.281 84 P C -0.857 176.583 177.300 0.234 0.000 1.252 84 P CA -0.049 63.211 63.100 0.268 0.000 0.778 84 P CB 1.300 33.143 31.700 0.238 0.000 0.895 85 L N 3.773 125.166 121.223 0.283 0.000 2.381 85 L HA 0.353 4.694 4.340 0.001 0.000 0.274 85 L C 0.458 177.450 176.870 0.203 0.000 0.988 85 L CA -0.528 54.438 54.840 0.210 0.000 0.824 85 L CB 1.736 43.935 42.059 0.234 0.000 1.263 85 L HN 0.267 nan 8.230 nan 0.000 0.410 86 Q N 2.114 121.990 119.800 0.127 0.000 2.318 86 Q HA 0.404 4.744 4.340 0.001 0.000 0.222 86 Q C -0.149 175.907 176.000 0.093 0.000 1.003 86 Q CA -0.885 54.978 55.803 0.101 0.000 0.936 86 Q CB 1.077 29.842 28.738 0.045 0.000 1.204 86 Q HN 0.303 nan 8.270 nan 0.000 0.524 87 I N 1.497 122.110 120.570 0.072 0.000 2.906 87 I HA -0.185 3.986 4.170 0.001 0.000 0.301 87 I C 0.859 177.019 176.117 0.072 0.000 1.221 87 I CA 0.985 62.321 61.300 0.060 0.000 1.435 87 I CB -0.954 37.066 38.000 0.034 0.000 1.345 87 I HN 0.751 nan 8.210 nan 0.000 0.558 88 S N 1.966 117.723 115.700 0.095 0.000 2.929 88 S HA -0.168 4.303 4.470 0.001 0.000 0.271 88 S C 0.288 175.000 174.600 0.187 0.000 1.295 88 S CA 0.894 59.175 58.200 0.134 0.000 1.277 88 S CB -1.185 62.058 63.200 0.072 0.000 1.557 88 S HN 0.770 nan 8.310 nan 0.000 0.666 89 D N 0.989 121.451 120.400 0.104 0.000 2.414 89 D HA 0.314 4.955 4.640 0.001 0.000 0.242 89 D C 0.577 176.840 176.300 -0.062 0.000 1.129 89 D CA 0.120 54.144 54.000 0.041 0.000 0.885 89 D CB 0.317 41.140 40.800 0.037 0.000 1.198 89 D HN 0.374 nan 8.370 nan 0.000 0.437 90 I N 2.083 122.540 120.570 -0.188 0.000 2.436 90 I HA 0.084 4.254 4.170 0.001 0.000 0.289 90 I C 1.238 177.156 176.117 -0.331 0.000 1.083 90 I CA -0.166 60.888 61.300 -0.409 0.000 1.372 90 I CB 1.165 38.908 38.000 -0.430 0.000 1.408 90 I HN 0.404 nan 8.210 nan 0.000 0.516 91 A N 6.096 128.681 122.820 -0.392 0.000 1.997 91 A HA 0.229 4.550 4.320 0.001 0.000 0.212 91 A C 0.688 177.787 177.584 -0.808 0.000 1.178 91 A CA 0.486 52.195 52.037 -0.545 0.000 0.698 91 A CB 0.503 19.139 19.000 -0.606 0.000 0.842 91 A HN 0.475 nan 8.150 nan 0.000 0.458 92 V N -0.304 119.225 119.914 -0.642 0.000 2.888 92 V HA 0.652 4.772 4.120 0.001 0.000 0.309 92 V C -1.766 174.112 176.094 -0.361 0.000 1.114 92 V CA -0.723 61.233 62.300 -0.573 0.000 0.940 92 V CB 1.989 33.520 31.823 -0.487 0.000 1.021 92 V HN 0.412 nan 8.190 nan 0.000 0.426 93 L N 6.486 127.525 121.223 -0.307 0.000 2.408 93 L HA 0.739 5.080 4.340 0.001 0.000 0.268 93 L C -1.474 175.304 176.870 -0.154 0.000 0.986 93 L CA -0.438 54.248 54.840 -0.256 0.000 0.820 93 L CB 1.881 43.706 42.059 -0.391 0.000 1.303 93 L HN 0.678 nan 8.230 nan 0.000 0.411 94 I N 4.722 125.286 120.570 -0.010 0.000 2.468 94 I HA 0.592 4.762 4.170 0.001 0.000 0.285 94 I C -0.503 175.641 176.117 0.046 0.000 1.039 94 I CA -0.499 60.827 61.300 0.042 0.000 1.074 94 I CB 1.988 40.058 38.000 0.116 0.000 1.228 94 I HN 0.674 nan 8.210 nan 0.000 0.436 95 A N 6.579 129.421 122.820 0.036 0.000 2.318 95 A HA 0.855 5.176 4.320 0.001 0.000 0.317 95 A C -0.925 176.699 177.584 0.066 0.000 1.159 95 A CA -0.508 51.563 52.037 0.057 0.000 0.799 95 A CB 1.388 20.446 19.000 0.096 0.000 1.194 95 A HN 0.424 nan 8.150 nan 0.000 0.479 96 V N 2.618 122.552 119.914 0.034 0.000 2.483 96 V HA 0.587 4.708 4.120 0.001 0.000 0.297 96 V C 0.239 176.330 176.094 -0.004 0.000 1.027 96 V CA -0.404 61.910 62.300 0.024 0.000 0.855 96 V CB 1.742 33.552 31.823 -0.022 0.000 0.995 96 V HN 1.081 nan 8.190 nan 0.000 0.424 97 S N 3.107 118.822 115.700 0.025 0.000 2.608 97 S HA 0.897 5.367 4.470 0.001 0.000 0.291 97 S C -0.322 174.287 174.600 0.014 0.000 1.146 97 S CA -0.522 57.683 58.200 0.007 0.000 1.043 97 S CB 1.919 65.134 63.200 0.025 0.000 1.037 97 S HN 1.044 nan 8.310 nan 0.000 0.520 98 S N 1.246 116.948 115.700 0.003 0.000 2.547 98 S HA 0.577 5.048 4.470 0.001 0.000 0.270 98 S C -2.571 172.046 174.600 0.028 0.000 1.150 98 S CA -1.237 56.982 58.200 0.032 0.000 0.850 98 S CB 1.205 64.421 63.200 0.027 0.000 1.118 98 S HN 0.399 nan 8.310 nan 0.000 0.461 99 P HA -0.062 nan 4.420 nan 0.000 0.216 99 P C -0.058 177.170 177.300 -0.120 0.000 1.154 99 P CA 1.537 64.655 63.100 0.031 0.000 0.865 99 P CB -0.026 31.763 31.700 0.148 0.000 0.789 100 H N -2.758 116.337 119.070 0.042 0.000 2.679 100 H HA 0.228 4.785 4.556 0.001 0.000 0.367 100 H C 1.325 176.670 175.328 0.029 0.000 1.162 100 H CA -0.640 55.432 56.048 0.041 0.000 1.181 100 H CB 2.010 31.804 29.762 0.053 0.000 1.693 100 H HN -0.063 nan 8.280 nan 0.000 0.538 101 R N 1.191 121.785 120.500 0.157 0.000 2.092 101 R HA -0.056 4.284 4.340 0.001 0.000 0.231 101 R C 1.199 177.609 176.300 0.183 0.000 1.119 101 R CA 1.236 57.403 56.100 0.110 0.000 0.970 101 R CB -0.007 30.394 30.300 0.168 0.000 0.864 101 R HN 0.329 nan 8.270 nan 0.000 0.440 102 K N 0.799 121.322 120.400 0.204 0.000 2.032 102 K HA -0.136 4.185 4.320 0.001 0.000 0.209 102 K C 1.754 178.398 176.600 0.072 0.000 1.048 102 K CA 2.026 58.421 56.287 0.179 0.000 0.927 102 K CB -0.179 32.398 32.500 0.128 0.000 0.712 102 K HN 0.185 nan 8.250 nan 0.000 0.441 103 D N 0.444 120.860 120.400 0.026 0.000 2.104 103 D HA -0.180 4.461 4.640 0.001 0.000 0.194 103 D C 1.818 177.923 176.300 -0.325 0.000 0.994 103 D CA 1.520 55.413 54.000 -0.177 0.000 0.830 103 D CB -0.365 40.451 40.800 0.027 0.000 0.959 103 D HN 0.247 nan 8.370 nan 0.000 0.452 104 A N 0.022 122.746 122.820 -0.160 0.000 1.873 104 A HA -0.244 4.076 4.320 0.001 0.000 0.218 104 A C 2.181 179.623 177.584 -0.236 0.000 1.193 104 A CA 1.465 53.378 52.037 -0.207 0.000 0.629 104 A CB -1.257 17.613 19.000 -0.217 0.000 0.826 104 A HN 0.325 nan 8.150 nan 0.000 0.447 105 Y N -0.446 119.771 120.300 -0.138 0.000 2.181 105 Y HA -0.195 4.356 4.550 0.002 0.000 0.288 105 Y C 2.820 178.597 175.900 -0.205 0.000 1.146 105 Y CA 1.463 59.490 58.100 -0.122 0.000 1.164 105 Y CB -0.106 38.314 38.460 -0.066 0.000 0.982 105 Y HN 0.154 nan 8.280 nan 0.000 0.515 106 R N 0.080 120.490 120.500 -0.150 0.000 2.073 106 R HA -0.128 4.212 4.340 0.001 0.000 0.234 106 R C 2.435 178.327 176.300 -0.681 0.000 1.134 106 R CA 1.257 57.157 56.100 -0.333 0.000 0.952 106 R CB -1.333 28.747 30.300 -0.366 0.000 0.850 106 R HN 0.380 nan 8.270 nan 0.000 0.433 107 A N 1.709 123.892 122.820 -1.062 0.000 1.902 107 A HA -0.176 4.144 4.320 0.001 0.000 0.217 107 A C 2.117 179.538 177.584 -0.273 0.000 1.181 107 A CA 1.482 52.942 52.037 -0.962 0.000 0.623 107 A CB -0.606 17.985 19.000 -0.681 0.000 0.818 107 A HN 0.334 nan 8.150 nan 0.000 0.443 108 N N -0.298 118.283 118.700 -0.197 0.000 2.084 108 N HA -0.191 4.550 4.740 0.001 0.000 0.190 108 N C 1.832 177.286 175.510 -0.093 0.000 1.030 108 N CA 1.745 54.744 53.050 -0.085 0.000 0.849 108 N CB -0.230 38.223 38.487 -0.056 0.000 1.012 108 N HN 0.685 nan 8.380 nan 0.000 0.423 109 E N -0.774 119.374 120.200 -0.087 0.000 2.110 109 E HA -0.218 4.133 4.350 0.001 0.000 0.193 109 E C 1.877 178.464 176.600 -0.022 0.000 0.988 109 E CA 0.739 57.087 56.400 -0.086 0.000 0.804 109 E CB -0.178 29.502 29.700 -0.033 0.000 0.745 109 E HN 0.429 nan 8.360 nan 0.000 0.458 110 Y N 0.759 121.014 120.300 -0.076 0.000 2.128 110 Y HA -0.248 4.302 4.550 0.001 0.000 0.284 110 Y C 2.028 177.930 175.900 0.004 0.000 1.154 110 Y CA 1.782 59.900 58.100 0.031 0.000 1.149 110 Y CB -0.603 37.978 38.460 0.202 0.000 0.976 110 Y HN 0.096 nan 8.280 nan 0.000 0.505 111 A N 0.382 123.214 122.820 0.021 0.000 1.873 111 A HA -0.268 4.053 4.320 0.001 0.000 0.218 111 A C 2.242 179.730 177.584 -0.160 0.000 1.193 111 A CA 2.159 54.155 52.037 -0.069 0.000 0.629 111 A CB -1.357 17.661 19.000 0.030 0.000 0.826 111 A HN 0.588 nan 8.150 nan 0.000 0.447 112 I N -0.110 120.344 120.570 -0.193 0.000 2.286 112 I HA -0.182 3.988 4.170 0.001 0.000 0.248 112 I C 2.131 178.131 176.117 -0.196 0.000 1.115 112 I CA 1.711 62.868 61.300 -0.239 0.000 1.392 112 I CB -0.381 37.321 38.000 -0.497 0.000 1.065 112 I HN 0.325 nan 8.210 nan 0.000 0.418 113 E N 0.551 120.628 120.200 -0.205 0.000 2.051 113 E HA -0.200 4.150 4.350 0.001 0.000 0.192 113 E C 2.305 178.774 176.600 -0.218 0.000 0.991 113 E CA 0.980 57.271 56.400 -0.181 0.000 0.799 113 E CB -0.391 29.217 29.700 -0.154 0.000 0.748 113 E HN 0.468 nan 8.360 nan 0.000 0.449 114 R N 0.454 120.754 120.500 -0.333 0.000 2.115 114 R HA -0.008 4.333 4.340 0.001 0.000 0.230 114 R C 2.515 178.695 176.300 -0.201 0.000 1.111 114 R CA 0.490 56.395 56.100 -0.326 0.000 0.976 114 R CB -0.683 29.324 30.300 -0.489 0.000 0.870 114 R HN 0.275 nan 8.270 nan 0.000 0.445 115 I N 1.111 121.584 120.570 -0.161 0.000 2.226 115 I HA -0.274 3.897 4.170 0.001 0.000 0.245 115 I C 2.073 178.136 176.117 -0.091 0.000 1.100 115 I CA 1.439 62.677 61.300 -0.103 0.000 1.374 115 I CB -0.184 37.790 38.000 -0.044 0.000 1.057 115 I HN 0.089 nan 8.210 nan 0.000 0.413 116 K N 0.058 120.408 120.400 -0.083 0.000 2.362 116 K HA -0.179 4.142 4.320 0.001 0.000 0.200 116 K C 1.841 178.378 176.600 -0.106 0.000 1.046 116 K CA 0.921 57.172 56.287 -0.059 0.000 0.952 116 K CB 0.001 32.475 32.500 -0.044 0.000 0.753 116 K HN 0.419 nan 8.250 nan 0.000 0.466 117 E N 0.643 120.762 120.200 -0.135 0.000 2.132 117 E HA -0.019 4.331 4.350 0.001 0.000 0.193 117 E C 1.799 178.331 176.600 -0.113 0.000 0.951 117 E CA 0.405 56.713 56.400 -0.153 0.000 0.843 117 E CB 0.392 30.002 29.700 -0.150 0.000 0.807 117 E HN 0.333 nan 8.360 nan 0.000 0.467 118 I N -2.320 118.183 120.570 -0.111 0.000 4.244 118 I HA 0.251 4.422 4.170 0.001 0.000 0.318 118 I C 0.140 176.190 176.117 -0.111 0.000 1.282 118 I CA -0.332 60.914 61.300 -0.091 0.000 1.276 118 I CB 0.881 38.829 38.000 -0.086 0.000 1.183 118 I HN -0.272 nan 8.210 nan 0.000 0.431 119 V N 5.637 125.462 119.914 -0.149 0.000 2.470 119 V HA 0.206 4.327 4.120 0.001 0.000 0.276 119 V C -1.945 173.960 176.094 -0.315 0.000 1.040 119 V CA -1.030 61.153 62.300 -0.195 0.000 1.008 119 V CB 0.108 31.822 31.823 -0.183 0.000 0.990 119 V HN 0.224 nan 8.190 nan 0.000 0.477 120 P HA 0.297 nan 4.420 nan 0.000 0.259 120 P C -0.622 176.040 177.300 -1.062 0.000 1.635 120 P CA 0.468 63.191 63.100 -0.629 0.000 1.199 120 P CB -0.037 31.578 31.700 -0.142 0.000 1.850 121 I N 2.635 122.438 120.570 -1.278 0.000 2.722 121 I HA 0.496 4.667 4.170 0.001 0.000 0.295 121 I C -0.504 175.070 176.117 -0.906 0.000 1.161 121 I CA -0.638 60.112 61.300 -0.917 0.000 1.032 121 I CB 2.669 40.339 38.000 -0.552 0.000 1.244 121 I HN 0.122 nan 8.210 nan 0.000 0.421 122 W N 4.951 126.325 121.300 0.124 0.000 2.883 122 W HA 0.441 5.102 4.660 0.001 0.000 0.335 122 W C -0.775 175.899 176.519 0.258 0.000 1.083 122 W CA -0.828 56.616 57.345 0.165 0.000 1.233 122 W CB 2.267 31.728 29.460 0.002 0.000 1.412 122 W HN 0.368 nan 8.180 nan 0.000 0.490 123 K N 1.944 122.527 120.400 0.303 0.000 2.207 123 K HA 0.629 4.950 4.320 0.001 0.000 0.255 123 K C -0.972 175.579 176.600 -0.081 0.000 0.941 123 K CA -0.837 55.328 56.287 -0.203 0.000 0.825 123 K CB 2.819 34.942 32.500 -0.628 0.000 1.119 123 K HN 0.378 nan 8.250 nan 0.000 0.430 124 K N 2.929 123.029 120.400 -0.501 0.000 2.425 124 K HA 0.127 4.448 4.320 0.001 0.000 0.259 124 K C -0.854 175.342 176.600 -0.674 0.000 0.978 124 K CA -0.473 55.303 56.287 -0.852 0.000 0.883 124 K CB 1.274 32.810 32.500 -1.607 0.000 1.110 124 K HN 0.611 nan 8.250 nan 0.000 0.436 125 E N 4.209 124.091 120.200 -0.529 0.000 2.257 125 E HA 0.088 4.439 4.350 0.001 0.000 0.278 125 E C -0.424 175.679 176.600 -0.828 0.000 1.049 125 E CA -0.189 55.928 56.400 -0.471 0.000 0.876 125 E CB 0.824 30.466 29.700 -0.097 0.000 1.035 125 E HN 0.415 nan 8.360 nan 0.000 0.419 126 I N 4.191 124.317 120.570 -0.739 0.000 2.354 126 I HA 0.280 4.451 4.170 0.001 0.000 0.292 126 I C -0.190 175.691 176.117 -0.393 0.000 0.989 126 I CA -0.504 60.337 61.300 -0.765 0.000 1.188 126 I CB 0.476 38.038 38.000 -0.729 0.000 1.342 126 I HN 0.404 nan 8.210 nan 0.000 0.457 127 W N 3.377 124.591 121.300 -0.142 0.000 3.075 127 W HA 0.616 5.276 4.660 0.001 0.000 0.334 127 W C 0.983 177.468 176.519 -0.057 0.000 1.288 127 W CA -0.833 56.452 57.345 -0.099 0.000 1.095 127 W CB 0.078 29.481 29.460 -0.096 0.000 1.564 127 W HN 0.491 nan 8.180 nan 0.000 0.629 128 E N -0.319 120.025 120.200 0.239 0.000 2.204 128 E HA -0.240 4.111 4.350 0.001 0.000 0.194 128 E C 0.868 177.553 176.600 0.141 0.000 0.989 128 E CA 1.735 58.214 56.400 0.132 0.000 0.824 128 E CB 0.024 29.785 29.700 0.101 0.000 0.756 128 E HN 0.585 nan 8.360 nan 0.000 0.477 129 D N -1.067 119.507 120.400 0.290 0.000 2.333 129 D HA 0.096 4.737 4.640 0.001 0.000 0.208 129 D C 0.372 176.778 176.300 0.176 0.000 0.984 129 D CA 0.872 55.020 54.000 0.248 0.000 0.873 129 D CB 0.632 41.600 40.800 0.281 0.000 0.935 129 D HN 0.273 nan 8.370 nan 0.000 0.521 130 G N -1.442 107.369 108.800 0.018 0.000 2.452 130 G HA2 0.403 4.364 3.960 0.001 0.000 0.224 130 G HA3 0.403 4.364 3.960 0.001 0.000 0.224 130 G C -1.391 173.032 174.900 -0.796 0.000 1.208 130 G CA -0.020 44.943 45.100 -0.228 0.000 0.946 130 G HN 0.533 nan 8.290 nan 0.000 0.481 131 S N -1.092 114.156 115.700 -0.754 0.000 2.611 131 S HA 0.811 5.282 4.470 0.001 0.000 0.268 131 S C -1.461 172.737 174.600 -0.669 0.000 1.156 131 S CA -0.329 57.248 58.200 -1.039 0.000 0.817 131 S CB 2.469 65.207 63.200 -0.771 0.000 1.122 131 S HN 1.211 nan 8.310 nan 0.000 0.466 132 K N 0.204 120.198 120.400 -0.678 0.000 2.583 132 K HA 0.262 4.583 4.320 0.001 0.000 0.260 132 K C -2.018 174.387 176.600 -0.325 0.000 0.931 132 K CA -0.466 55.633 56.287 -0.313 0.000 0.849 132 K CB 1.174 33.667 32.500 -0.013 0.000 1.347 132 K HN 0.762 nan 8.250 nan 0.000 0.425 133 W N 3.495 124.731 121.300 -0.107 0.000 2.216 133 W HA 0.173 4.834 4.660 0.001 0.000 0.326 133 W C 0.722 177.232 176.519 -0.016 0.000 1.319 133 W CA -0.290 57.011 57.345 -0.073 0.000 1.213 133 W CB 0.680 30.091 29.460 -0.081 0.000 1.171 133 W HN 0.237 nan 8.180 nan 0.000 0.557 134 Q N 1.912 121.867 119.800 0.259 0.000 2.259 134 Q HA 0.394 4.735 4.340 0.001 0.000 0.246 134 Q C 0.542 176.658 176.000 0.194 0.000 0.920 134 Q CA -0.079 55.836 55.803 0.187 0.000 0.895 134 Q CB 1.433 30.262 28.738 0.151 0.000 1.220 134 Q HN 0.721 nan 8.270 nan 0.000 0.439 135 G N 1.419 110.283 108.800 0.108 0.000 3.387 135 G HA2 0.167 4.128 3.960 0.001 0.000 0.195 135 G HA3 0.167 4.128 3.960 0.001 0.000 0.195 135 G C -0.168 174.775 174.900 0.071 0.000 1.853 135 G CA 0.003 45.095 45.100 -0.013 0.000 0.879 135 G HN 0.515 nan 8.290 nan 0.000 0.651 136 H N 0.000 119.124 119.070 0.090 0.000 2.539 136 H HA 0.000 4.557 4.556 0.001 0.000 0.296 136 H CA 0.000 56.091 56.048 0.071 0.000 1.023 136 H CB 0.000 29.795 29.762 0.054 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496