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 1wrm_1_A DATA FIRST_RESID -2 DATA SEQUENCE GPXMGNGMNK ILPGLYIGNF KDARDAEQLS KNKVTHILSV HDSARPMLEG DATA SEQUENCE VKYLCIPAAD SPSQNLTRHF KESIKFIHEC RLRGESCLVH CLAGVSRSVT DATA SEQUENCE LVIAYIMTVT DFGWEDALHT VRAGRSCANP NVGFQRQLQE FEKHEVHQYR DATA SEQUENCE QWLKEEY 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.923 3.960 -0.062 0.000 0.244 -2 G C 0.000 174.911 174.900 0.018 0.000 0.946 -2 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 G N 2.759 111.564 108.800 0.009 0.000 2.796 2 G HA2 -0.272 3.651 3.960 -0.062 0.000 0.226 2 G HA3 -0.272 3.651 3.960 -0.062 0.000 0.226 2 G C -0.292 174.601 174.900 -0.011 0.000 1.381 2 G CA 0.138 45.240 45.100 0.004 0.000 0.867 2 G HN 0.870 nan 8.290 nan 0.000 0.552 3 N N -0.090 118.604 118.700 -0.010 0.000 2.291 3 N HA 0.505 5.208 4.740 -0.062 0.000 0.244 3 N C 0.613 176.110 175.510 -0.023 0.000 1.216 3 N CA 0.431 53.471 53.050 -0.017 0.000 0.879 3 N CB 1.197 39.679 38.487 -0.008 0.000 1.167 3 N HN 2.239 nan 8.380 nan 0.000 0.515 4 G N 1.386 110.169 108.800 -0.029 0.000 2.357 4 G HA2 0.001 3.924 3.960 -0.062 0.000 0.643 4 G HA3 0.001 3.924 3.960 -0.062 0.000 0.643 4 G C -0.625 174.273 174.900 -0.004 0.000 1.358 4 G CA -0.781 44.299 45.100 -0.034 0.000 0.986 4 G HN 0.347 nan 8.290 nan 0.000 0.620 5 M N 0.465 120.064 119.600 -0.001 0.000 2.245 5 M HA 0.525 4.968 4.480 -0.062 0.000 0.344 5 M C -0.437 175.951 176.300 0.146 0.000 1.170 5 M CA -0.043 55.294 55.300 0.063 0.000 1.135 5 M CB 0.451 33.071 32.600 0.032 0.000 1.574 5 M HN 0.424 nan 8.290 nan 0.000 0.452 6 N N 2.785 121.590 118.700 0.175 0.000 2.321 6 N HA 0.299 5.002 4.740 -0.062 0.000 0.299 6 N C -1.424 174.137 175.510 0.086 0.000 1.048 6 N CA -0.738 52.396 53.050 0.141 0.000 0.836 6 N CB 2.254 40.775 38.487 0.056 0.000 1.269 6 N HN 0.672 nan 8.380 nan 0.000 0.486 7 K N 2.372 122.726 120.400 -0.076 0.000 2.379 7 K HA 0.156 4.439 4.320 -0.062 0.000 0.284 7 K C 0.504 176.944 176.600 -0.268 0.000 1.044 7 K CA -0.256 55.709 56.287 -0.537 0.000 0.974 7 K CB 0.488 32.675 32.500 -0.521 0.000 0.962 7 K HN 0.411 nan 8.250 nan 0.000 0.474 8 I N 4.317 124.731 120.570 -0.259 0.000 3.039 8 I HA 0.115 4.248 4.170 -0.062 0.000 0.270 8 I C 0.702 176.757 176.117 -0.103 0.000 1.150 8 I CA 0.532 61.762 61.300 -0.117 0.000 1.448 8 I CB -0.537 37.433 38.000 -0.051 0.000 1.197 8 I HN 0.567 nan 8.210 nan 0.000 0.450 9 L N -0.385 120.751 121.223 -0.146 0.000 2.409 9 L HA 0.424 4.727 4.340 -0.062 0.000 0.255 9 L C -2.636 174.140 176.870 -0.156 0.000 1.027 9 L CA -1.823 52.960 54.840 -0.096 0.000 0.834 9 L CB 2.090 44.142 42.059 -0.012 0.000 1.426 9 L HN -0.270 nan 8.230 nan 0.000 0.411 10 P HA 0.079 nan 4.420 nan 0.000 0.264 10 P C 0.588 177.823 177.300 -0.108 0.000 1.193 10 P CA 0.814 63.850 63.100 -0.106 0.000 0.763 10 P CB 0.532 32.194 31.700 -0.064 0.000 0.810 11 G N 1.703 110.448 108.800 -0.091 0.000 2.168 11 G HA2 -0.233 3.690 3.960 -0.062 0.000 0.257 11 G HA3 -0.233 3.690 3.960 -0.062 0.000 0.257 11 G C -0.346 174.526 174.900 -0.048 0.000 0.997 11 G CA 0.044 45.127 45.100 -0.028 0.000 0.708 11 G HN 0.571 nan 8.290 nan 0.000 0.520 12 L N 0.025 121.141 121.223 -0.179 0.000 2.482 12 L HA 0.797 5.100 4.340 -0.062 0.000 0.269 12 L C -0.982 175.733 176.870 -0.258 0.000 0.967 12 L CA -1.812 52.952 54.840 -0.127 0.000 0.851 12 L CB 1.085 43.072 42.059 -0.120 0.000 1.242 12 L HN 0.105 nan 8.230 nan 0.000 0.404 13 Y N 4.576 124.866 120.300 -0.017 0.000 2.562 13 Y HA 0.739 5.252 4.550 -0.061 0.000 0.343 13 Y C -0.158 175.757 175.900 0.025 0.000 1.025 13 Y CA -0.921 57.182 58.100 0.004 0.000 1.082 13 Y CB 1.953 40.414 38.460 0.002 0.000 1.264 13 Y HN 0.351 nan 8.280 nan 0.000 0.478 14 I N 0.810 121.496 120.570 0.194 0.000 2.647 14 I HA 0.781 4.915 4.170 -0.062 0.000 0.295 14 I C 0.030 176.228 176.117 0.135 0.000 1.078 14 I CA -0.503 60.885 61.300 0.146 0.000 1.048 14 I CB 2.326 40.385 38.000 0.099 0.000 1.239 14 I HN 0.788 nan 8.210 nan 0.000 0.421 15 G N 3.446 112.326 108.800 0.133 0.000 2.682 15 G HA2 0.428 4.351 3.960 -0.062 0.000 0.303 15 G HA3 0.428 4.351 3.960 -0.062 0.000 0.303 15 G C -1.780 173.164 174.900 0.073 0.000 1.341 15 G CA -0.642 44.499 45.100 0.069 0.000 0.784 15 G HN 0.646 nan 8.290 nan 0.000 0.497 16 N N -1.679 117.000 118.700 -0.035 0.000 2.530 16 N HA 0.478 5.181 4.740 -0.062 0.000 0.283 16 N C 1.093 176.488 175.510 -0.193 0.000 1.238 16 N CA -0.490 52.531 53.050 -0.048 0.000 0.971 16 N CB 0.467 38.875 38.487 -0.132 0.000 1.195 16 N HN 0.590 nan 8.380 nan 0.000 0.583 17 F N -1.347 118.533 119.950 -0.117 0.000 2.202 17 F HA 0.033 4.521 4.527 -0.066 0.000 0.301 17 F C 1.940 177.599 175.800 -0.235 0.000 1.082 17 F CA 1.111 58.961 58.000 -0.250 0.000 1.313 17 F CB -0.244 38.660 39.000 -0.161 0.000 1.024 17 F HN 0.558 nan 8.300 nan 0.000 0.495 18 K N 0.739 120.497 120.400 -1.069 0.000 2.031 18 K HA -0.167 4.116 4.320 -0.062 0.000 0.205 18 K C 1.661 178.053 176.600 -0.347 0.000 1.049 18 K CA 1.769 57.651 56.287 -0.675 0.000 0.939 18 K CB -0.408 31.659 32.500 -0.723 0.000 0.717 18 K HN 0.223 nan 8.250 nan 0.000 0.438 19 D N 0.824 121.030 120.400 -0.324 0.000 2.182 19 D HA -0.170 4.433 4.640 -0.062 0.000 0.201 19 D C 1.695 177.871 176.300 -0.207 0.000 0.986 19 D CA 1.312 55.185 54.000 -0.212 0.000 0.847 19 D CB -0.132 40.573 40.800 -0.159 0.000 0.942 19 D HN 0.396 nan 8.370 nan 0.000 0.467 20 A N 0.640 123.271 122.820 -0.316 0.000 2.121 20 A HA -0.125 4.158 4.320 -0.062 0.000 0.218 20 A C 1.962 179.479 177.584 -0.113 0.000 1.154 20 A CA 0.865 52.718 52.037 -0.306 0.000 0.679 20 A CB -0.235 18.257 19.000 -0.847 0.000 0.795 20 A HN 0.162 nan 8.150 nan 0.000 0.458 21 R N -0.707 119.735 120.500 -0.097 0.000 2.365 21 R HA 0.092 4.395 4.340 -0.062 0.000 0.223 21 R C -0.250 176.027 176.300 -0.038 0.000 0.899 21 R CA -0.083 56.003 56.100 -0.023 0.000 1.059 21 R CB 0.238 30.542 30.300 0.006 0.000 1.086 21 R HN 0.246 nan 8.270 nan 0.000 0.522 22 D N 1.476 121.832 120.400 -0.074 0.000 2.398 22 D HA 0.070 4.673 4.640 -0.062 0.000 0.250 22 D C 0.931 177.196 176.300 -0.058 0.000 1.287 22 D CA 0.009 53.968 54.000 -0.069 0.000 0.992 22 D CB 0.990 41.736 40.800 -0.091 0.000 1.071 22 D HN 0.196 nan 8.370 nan 0.000 0.514 23 A N 4.400 127.198 122.820 -0.038 0.000 1.917 23 A HA -0.228 4.055 4.320 -0.062 0.000 0.219 23 A C 1.924 179.482 177.584 -0.043 0.000 1.182 23 A CA 1.352 53.370 52.037 -0.032 0.000 0.633 23 A CB -0.189 18.801 19.000 -0.017 0.000 0.819 23 A HN 0.634 nan 8.150 nan 0.000 0.448 24 E N -0.989 119.185 120.200 -0.042 0.000 2.072 24 E HA -0.233 4.080 4.350 -0.062 0.000 0.191 24 E C 2.261 178.825 176.600 -0.060 0.000 0.985 24 E CA 1.211 57.585 56.400 -0.044 0.000 0.801 24 E CB -0.209 29.470 29.700 -0.036 0.000 0.750 24 E HN 0.819 nan 8.360 nan 0.000 0.452 25 Q N 0.864 120.621 119.800 -0.072 0.000 2.124 25 Q HA -0.144 4.159 4.340 -0.062 0.000 0.202 25 Q C 2.208 178.126 176.000 -0.137 0.000 0.977 25 Q CA 0.932 56.677 55.803 -0.096 0.000 0.850 25 Q CB 0.058 28.738 28.738 -0.097 0.000 0.901 25 Q HN 0.264 nan 8.270 nan 0.000 0.429 26 L N -0.227 120.923 121.223 -0.121 0.000 2.093 26 L HA -0.138 4.165 4.340 -0.062 0.000 0.208 26 L C 2.509 179.306 176.870 -0.121 0.000 1.085 26 L CA 0.984 55.741 54.840 -0.139 0.000 0.755 26 L CB -0.277 41.726 42.059 -0.094 0.000 0.904 26 L HN 0.157 nan 8.230 nan 0.000 0.435 27 S N -0.234 115.416 115.700 -0.083 0.000 2.355 27 S HA -0.221 4.212 4.470 -0.062 0.000 0.222 27 S C 1.961 176.521 174.600 -0.067 0.000 1.031 27 S CA 1.369 59.531 58.200 -0.063 0.000 0.993 27 S CB -0.186 62.989 63.200 -0.043 0.000 0.859 27 S HN 0.297 nan 8.310 nan 0.000 0.453 28 K N 1.395 121.753 120.400 -0.071 0.000 2.063 28 K HA -0.070 4.213 4.320 -0.062 0.000 0.208 28 K C 1.243 177.798 176.600 -0.075 0.000 1.048 28 K CA 1.569 57.820 56.287 -0.060 0.000 0.928 28 K CB -0.225 32.242 32.500 -0.054 0.000 0.713 28 K HN 0.369 nan 8.250 nan 0.000 0.442 29 N N 0.399 119.007 118.700 -0.154 0.000 2.398 29 N HA 0.017 4.720 4.740 -0.062 0.000 0.188 29 N C -0.769 174.636 175.510 -0.175 0.000 1.122 29 N CA -0.007 52.898 53.050 -0.242 0.000 0.866 29 N CB 0.294 38.361 38.487 -0.701 0.000 0.970 29 N HN 0.101 nan 8.380 nan 0.000 0.462 30 K N 0.260 120.595 120.400 -0.109 0.000 3.077 30 K HA -0.151 4.132 4.320 -0.062 0.000 0.264 30 K C -0.900 175.660 176.600 -0.066 0.000 1.008 30 K CA 0.082 56.332 56.287 -0.062 0.000 0.740 30 K CB -1.748 30.739 32.500 -0.022 0.000 1.273 30 K HN 0.036 nan 8.250 nan 0.000 0.477 31 V N 1.641 121.484 119.914 -0.118 0.000 2.439 31 V HA 0.025 4.108 4.120 -0.062 0.000 0.271 31 V C 1.608 177.677 176.094 -0.041 0.000 1.040 31 V CA 1.035 63.279 62.300 -0.093 0.000 1.002 31 V CB 1.071 32.801 31.823 -0.154 0.000 1.000 31 V HN 0.545 nan 8.190 nan 0.000 0.477 32 T N 0.328 114.900 114.554 0.030 0.000 3.040 32 T HA 0.267 4.580 4.350 -0.062 0.000 0.266 32 T C 0.233 174.911 174.700 -0.037 0.000 1.005 32 T CA -0.008 62.106 62.100 0.025 0.000 0.906 32 T CB -0.006 68.914 68.868 0.087 0.000 1.082 32 T HN 0.604 nan 8.240 nan 0.000 0.531 33 H N 0.047 119.041 119.070 -0.126 0.000 2.679 33 H HA 0.718 5.336 4.556 0.104 0.000 0.360 33 H C -1.093 174.223 175.328 -0.019 0.000 1.105 33 H CA -0.961 55.026 56.048 -0.103 0.000 1.196 33 H CB 1.564 31.133 29.762 -0.321 0.000 1.636 33 H HN 0.198 nan 8.280 nan 0.000 0.531 34 I N 3.304 123.938 120.570 0.106 0.000 2.499 34 I HA 0.199 4.332 4.170 -0.062 0.000 0.288 34 I C -0.907 175.315 176.117 0.176 0.000 1.048 34 I CA -0.608 60.735 61.300 0.070 0.000 1.062 34 I CB 2.202 40.078 38.000 -0.207 0.000 1.238 34 I HN 0.307 nan 8.210 nan 0.000 0.426 35 L N 6.007 127.354 121.223 0.206 0.000 2.283 35 L HA 0.450 4.753 4.340 -0.062 0.000 0.281 35 L C -0.444 176.387 176.870 -0.064 0.000 1.033 35 L CA -0.051 54.795 54.840 0.010 0.000 0.848 35 L CB 0.899 43.004 42.059 0.075 0.000 1.226 35 L HN 0.565 nan 8.230 nan 0.000 0.429 36 S N 4.015 119.660 115.700 -0.092 0.000 2.422 36 S HA 0.291 4.724 4.470 -0.062 0.000 0.298 36 S C -0.318 174.184 174.600 -0.163 0.000 1.118 36 S CA -0.388 57.676 58.200 -0.226 0.000 1.083 36 S CB 1.549 64.778 63.200 0.048 0.000 0.971 36 S HN 0.443 nan 8.310 nan 0.000 0.478 37 V N 7.313 127.166 119.914 -0.102 0.000 2.327 37 V HA 0.533 4.616 4.120 -0.062 0.000 0.272 37 V C -0.850 175.292 176.094 0.080 0.000 1.019 37 V CA -0.182 62.072 62.300 -0.077 0.000 0.814 37 V CB -0.118 31.651 31.823 -0.090 0.000 1.040 37 V HN 1.057 nan 8.190 nan 0.000 0.440 38 H N 2.018 121.042 119.070 -0.077 0.000 2.932 38 H HA 0.400 4.917 4.556 -0.066 0.000 0.307 38 H C -0.313 174.998 175.328 -0.029 0.000 1.391 38 H CA -0.345 55.690 56.048 -0.020 0.000 1.130 38 H CB 0.863 30.636 29.762 0.018 0.000 1.836 38 H HN 0.287 nan 8.280 nan 0.000 0.522 39 D N 0.566 120.981 120.400 0.026 0.000 2.116 39 D HA -0.140 4.463 4.640 -0.062 0.000 0.193 39 D C 1.309 177.530 176.300 -0.132 0.000 0.998 39 D CA 2.505 56.478 54.000 -0.044 0.000 0.836 39 D CB -0.082 40.731 40.800 0.021 0.000 0.951 39 D HN 0.534 nan 8.370 nan 0.000 0.449 40 S N -0.179 115.453 115.700 -0.113 0.000 2.573 40 S HA 0.462 4.896 4.470 -0.062 0.000 0.244 40 S C 0.517 174.945 174.600 -0.288 0.000 0.984 40 S CA -0.634 57.494 58.200 -0.119 0.000 1.001 40 S CB 0.292 63.512 63.200 0.033 0.000 0.788 40 S HN 0.259 nan 8.310 nan 0.000 0.456 41 A N 2.694 125.095 122.820 -0.699 0.000 2.522 41 A HA 0.504 4.787 4.320 -0.062 0.000 0.256 41 A C 0.644 178.074 177.584 -0.255 0.000 1.086 41 A CA -0.368 51.304 52.037 -0.608 0.000 0.763 41 A CB -0.110 18.516 19.000 -0.624 0.000 1.024 41 A HN 0.859 nan 8.150 nan 0.000 0.502 42 R N 1.685 122.083 120.500 -0.169 0.000 2.664 42 R HA 0.529 4.832 4.340 -0.062 0.000 0.266 42 R C -3.483 172.600 176.300 -0.361 0.000 1.046 42 R CA -1.756 54.226 56.100 -0.197 0.000 0.885 42 R CB 0.357 30.568 30.300 -0.149 0.000 1.254 42 R HN 0.314 nan 8.270 nan 0.000 0.465 43 P HA 0.010 nan 4.420 nan 0.000 0.264 43 P C -0.189 176.687 177.300 -0.707 0.000 1.183 43 P CA 0.031 62.520 63.100 -1.018 0.000 0.763 43 P CB 0.450 31.877 31.700 -0.454 0.000 0.807 44 M N 1.645 120.746 119.600 -0.831 0.000 3.046 44 M HA 0.191 4.634 4.480 -0.062 0.000 0.215 44 M C 0.646 176.951 176.300 0.008 0.000 1.815 44 M CA 0.813 55.991 55.300 -0.203 0.000 1.316 44 M CB -0.561 32.026 32.600 -0.022 0.000 1.187 44 M HN 0.142 nan 8.290 nan 0.000 0.595 45 L N 0.986 122.343 121.223 0.224 0.000 2.421 45 L HA 0.272 4.575 4.340 -0.062 0.000 0.263 45 L C 0.311 177.305 176.870 0.206 0.000 1.122 45 L CA -0.504 54.459 54.840 0.205 0.000 0.804 45 L CB 0.548 42.725 42.059 0.198 0.000 1.150 45 L HN 0.194 nan 8.230 nan 0.000 0.457 46 E N 0.199 120.466 120.200 0.111 0.000 2.349 46 E HA 0.292 4.605 4.350 -0.062 0.000 0.262 46 E C 0.722 177.360 176.600 0.063 0.000 1.088 46 E CA 0.416 56.864 56.400 0.080 0.000 0.899 46 E CB 0.817 30.544 29.700 0.046 0.000 1.044 46 E HN 0.831 nan 8.360 nan 0.000 0.420 47 G N 0.417 109.241 108.800 0.040 0.000 2.155 47 G HA2 -0.254 3.669 3.960 -0.062 0.000 0.257 47 G HA3 -0.254 3.669 3.960 -0.062 0.000 0.257 47 G C -0.132 174.755 174.900 -0.020 0.000 0.983 47 G CA 0.298 45.404 45.100 0.009 0.000 0.676 47 G HN 0.305 nan 8.290 nan 0.000 0.528 48 V N 0.200 120.112 119.914 -0.005 0.000 2.638 48 V HA 0.451 4.534 4.120 -0.062 0.000 0.306 48 V C 0.175 176.197 176.094 -0.120 0.000 1.052 48 V CA -1.192 61.034 62.300 -0.122 0.000 0.885 48 V CB 1.950 33.636 31.823 -0.229 0.000 0.999 48 V HN 0.272 nan 8.190 nan 0.000 0.424 49 K N 4.034 124.283 120.400 -0.252 0.000 2.258 49 K HA 0.519 4.802 4.320 -0.062 0.000 0.284 49 K C -1.375 175.234 176.600 0.016 0.000 1.051 49 K CA -0.246 55.972 56.287 -0.114 0.000 0.923 49 K CB 0.877 33.172 32.500 -0.341 0.000 1.046 49 K HN 0.531 nan 8.250 nan 0.000 0.474 50 Y N 1.741 122.105 120.300 0.107 0.000 2.457 50 Y HA 0.413 4.908 4.550 -0.092 0.000 0.333 50 Y C -0.327 175.449 175.900 -0.206 0.000 1.119 50 Y CA -1.087 57.033 58.100 0.034 0.000 1.143 50 Y CB 1.359 39.816 38.460 -0.005 0.000 1.230 50 Y HN 0.342 nan 8.280 nan 0.000 0.469 51 L N 3.268 124.289 121.223 -0.338 0.000 2.406 51 L HA 0.610 4.913 4.340 -0.062 0.000 0.270 51 L C -1.688 175.015 176.870 -0.278 0.000 0.982 51 L CA -0.794 53.695 54.840 -0.584 0.000 0.843 51 L CB 0.668 41.891 42.059 -1.393 0.000 1.225 51 L HN 0.699 nan 8.230 nan 0.000 0.412 52 C N 5.918 125.112 119.300 -0.177 0.000 2.322 52 C HA 0.632 5.055 4.460 -0.062 0.000 0.324 52 C C 0.220 175.080 174.990 -0.216 0.000 1.284 52 C CA -0.821 58.098 59.018 -0.165 0.000 1.606 52 C CB 0.314 27.970 27.740 -0.141 0.000 2.251 52 C HN 0.692 nan 8.230 nan 0.000 0.502 53 I N 4.714 125.126 120.570 -0.263 0.000 2.437 53 I HA 0.252 4.385 4.170 -0.062 0.000 0.279 53 I C -2.440 173.492 176.117 -0.308 0.000 1.028 53 I CA -1.689 59.402 61.300 -0.349 0.000 1.142 53 I CB 1.475 39.184 38.000 -0.484 0.000 1.266 53 I HN 0.330 nan 8.210 nan 0.000 0.461 54 P HA 0.164 nan 4.420 nan 0.000 0.268 54 P C -0.681 176.544 177.300 -0.126 0.000 1.282 54 P CA 0.196 63.185 63.100 -0.185 0.000 0.880 54 P CB 0.532 32.152 31.700 -0.134 0.000 0.971 55 A N 3.133 125.898 122.820 -0.092 0.000 2.515 55 A HA 0.797 5.080 4.320 -0.062 0.000 0.298 55 A C -0.796 176.824 177.584 0.059 0.000 1.059 55 A CA -0.690 51.345 52.037 -0.003 0.000 0.698 55 A CB 1.652 20.644 19.000 -0.014 0.000 1.289 55 A HN 0.411 nan 8.150 nan 0.000 0.404 56 A N 0.444 123.322 122.820 0.096 0.000 2.282 56 A HA 0.624 4.907 4.320 -0.062 0.000 0.319 56 A C -0.348 177.336 177.584 0.166 0.000 1.121 56 A CA -0.258 51.839 52.037 0.100 0.000 0.836 56 A CB 0.584 19.617 19.000 0.056 0.000 1.146 56 A HN 0.795 nan 8.150 nan 0.000 0.494 57 D N 0.762 121.236 120.400 0.123 0.000 2.631 57 D HA 0.374 4.977 4.640 -0.062 0.000 0.227 57 D C -0.297 175.948 176.300 -0.091 0.000 1.146 57 D CA 0.508 54.569 54.000 0.101 0.000 1.009 57 D CB -0.044 40.823 40.800 0.112 0.000 1.057 57 D HN 0.410 nan 8.370 nan 0.000 0.509 58 S N 2.209 117.807 115.700 -0.171 0.000 2.536 58 S HA 0.490 4.923 4.470 -0.062 0.000 0.287 58 S C -2.058 172.328 174.600 -0.357 0.000 1.101 58 S CA -1.481 56.593 58.200 -0.210 0.000 0.950 58 S CB 1.941 65.091 63.200 -0.083 0.000 1.056 58 S HN 0.098 nan 8.310 nan 0.000 0.481 59 P HA -0.014 nan 4.420 nan 0.000 0.226 59 P C 0.860 178.075 177.300 -0.141 0.000 1.146 59 P CA 0.827 63.749 63.100 -0.296 0.000 0.773 59 P CB 0.031 31.616 31.700 -0.192 0.000 0.772 60 S N -0.973 114.671 115.700 -0.094 0.000 2.478 60 S HA -0.032 4.401 4.470 -0.062 0.000 0.222 60 S C 1.086 175.695 174.600 0.015 0.000 1.008 60 S CA 0.055 58.236 58.200 -0.032 0.000 0.928 60 S CB -0.490 62.694 63.200 -0.028 0.000 0.781 60 S HN 0.201 nan 8.310 nan 0.000 0.518 61 Q N 3.396 123.225 119.800 0.047 0.000 2.271 61 Q HA 0.095 4.398 4.340 -0.062 0.000 0.273 61 Q C -0.331 175.811 176.000 0.237 0.000 1.051 61 Q CA 0.065 55.962 55.803 0.157 0.000 0.901 61 Q CB 0.088 28.976 28.738 0.250 0.000 1.174 61 Q HN 0.110 nan 8.270 nan 0.000 0.385 62 N N 5.085 123.854 118.700 0.114 0.000 2.411 62 N HA 0.075 4.778 4.740 -0.062 0.000 0.259 62 N C -0.320 175.190 175.510 -0.001 0.000 1.103 62 N CA 0.205 53.269 53.050 0.024 0.000 0.954 62 N CB 0.519 38.968 38.487 -0.063 0.000 1.085 62 N HN 0.848 nan 8.380 nan 0.000 0.485 63 L N 2.380 123.534 121.223 -0.116 0.000 2.642 63 L HA -0.006 4.297 4.340 -0.062 0.000 0.233 63 L C 2.228 178.718 176.870 -0.633 0.000 1.077 63 L CA 0.422 55.147 54.840 -0.192 0.000 0.879 63 L CB -0.147 41.699 42.059 -0.356 0.000 1.151 63 L HN 0.620 nan 8.230 nan 0.000 0.495 64 T N -1.099 112.820 114.554 -1.059 0.000 2.737 64 T HA -0.270 4.043 4.350 -0.062 0.000 0.269 64 T C 1.857 175.958 174.700 -0.999 0.000 1.040 64 T CA 1.472 62.450 62.100 -1.871 0.000 1.142 64 T CB -0.460 67.833 68.868 -0.958 0.000 0.861 64 T HN 0.451 nan 8.240 nan 0.000 0.456 65 R N 0.484 120.627 120.500 -0.594 0.000 2.237 65 R HA -0.056 4.247 4.340 -0.062 0.000 0.219 65 R C 1.608 177.654 176.300 -0.424 0.000 1.080 65 R CA 1.368 57.197 56.100 -0.450 0.000 0.995 65 R CB -0.648 29.365 30.300 -0.478 0.000 0.875 65 R HN 0.505 nan 8.270 nan 0.000 0.462 66 H N -0.837 118.139 119.070 -0.156 0.000 2.586 66 H HA 0.124 4.644 4.556 -0.060 0.000 0.273 66 H C 0.980 176.409 175.328 0.168 0.000 0.997 66 H CA -0.258 55.786 56.048 -0.006 0.000 1.177 66 H CB 0.199 29.949 29.762 -0.021 0.000 1.471 66 H HN 0.117 nan 8.280 nan 0.000 0.538 67 F N 1.829 121.778 119.950 -0.002 0.000 2.075 67 F HA -0.132 4.357 4.527 -0.064 0.000 0.297 67 F C 2.501 178.402 175.800 0.168 0.000 1.113 67 F CA 0.984 58.972 58.000 -0.021 0.000 1.218 67 F CB -0.563 38.264 39.000 -0.289 0.000 0.984 67 F HN 0.096 nan 8.300 nan 0.000 0.472 68 K N 0.698 121.335 120.400 0.395 0.000 2.009 68 K HA -0.243 4.040 4.320 -0.062 0.000 0.210 68 K C 2.074 178.799 176.600 0.209 0.000 1.049 68 K CA 2.032 58.405 56.287 0.144 0.000 0.929 68 K CB -0.234 32.137 32.500 -0.215 0.000 0.714 68 K HN 0.455 nan 8.250 nan 0.000 0.440 69 E N -0.415 119.900 120.200 0.191 0.000 2.150 69 E HA -0.119 4.194 4.350 -0.062 0.000 0.193 69 E C 1.792 178.553 176.600 0.268 0.000 0.985 69 E CA 1.427 57.960 56.400 0.221 0.000 0.814 69 E CB -0.048 29.747 29.700 0.159 0.000 0.752 69 E HN 0.087 nan 8.360 nan 0.000 0.466 70 S N 0.911 116.763 115.700 0.253 0.000 2.368 70 S HA -0.033 4.400 4.470 -0.062 0.000 0.224 70 S C 1.960 176.736 174.600 0.293 0.000 1.029 70 S CA 1.023 59.361 58.200 0.230 0.000 0.988 70 S CB -0.215 63.088 63.200 0.172 0.000 0.838 70 S HN 0.260 nan 8.310 nan 0.000 0.462 71 I N 1.461 122.252 120.570 0.368 0.000 2.286 71 I HA -0.200 3.933 4.170 -0.062 0.000 0.248 71 I C 2.506 178.907 176.117 0.474 0.000 1.115 71 I CA 1.150 62.746 61.300 0.494 0.000 1.392 71 I CB -0.229 38.157 38.000 0.643 0.000 1.065 71 I HN 0.248 nan 8.210 nan 0.000 0.418 72 K N 0.862 121.587 120.400 0.541 0.000 2.025 72 K HA -0.233 4.050 4.320 -0.062 0.000 0.207 72 K C 2.269 179.071 176.600 0.337 0.000 1.049 72 K CA 1.554 58.143 56.287 0.503 0.000 0.933 72 K CB -0.213 32.639 32.500 0.587 0.000 0.714 72 K HN 0.111 nan 8.250 nan 0.000 0.438 73 F N 1.886 121.940 119.950 0.174 0.000 2.069 73 F HA -0.174 4.278 4.527 -0.124 0.000 0.298 73 F C 1.818 177.618 175.800 -0.001 0.000 1.113 73 F CA 1.547 59.610 58.000 0.106 0.000 1.214 73 F CB -0.245 38.815 39.000 0.101 0.000 0.978 73 F HN -0.024 nan 8.300 nan 0.000 0.474 74 I N -0.696 119.869 120.570 -0.009 0.000 2.179 74 I HA -0.344 3.789 4.170 -0.062 0.000 0.242 74 I C 2.442 178.343 176.117 -0.360 0.000 1.088 74 I CA 1.854 62.955 61.300 -0.331 0.000 1.357 74 I CB -0.785 36.870 38.000 -0.575 0.000 1.051 74 I HN 0.188 nan 8.210 nan 0.000 0.409 75 H N 1.196 120.109 119.070 -0.262 0.000 2.321 75 H HA -0.146 4.373 4.556 -0.062 0.000 0.300 75 H C 2.113 177.236 175.328 -0.342 0.000 1.087 75 H CA 1.803 57.725 56.048 -0.210 0.000 1.319 75 H CB 0.042 29.682 29.762 -0.203 0.000 1.379 75 H HN 0.310 nan 8.280 nan 0.000 0.501 76 E N -0.891 119.138 120.200 -0.286 0.000 2.150 76 E HA -0.181 4.132 4.350 -0.062 0.000 0.193 76 E C 2.525 178.922 176.600 -0.339 0.000 0.985 76 E CA 0.909 57.151 56.400 -0.263 0.000 0.814 76 E CB -0.299 29.374 29.700 -0.045 0.000 0.752 76 E HN 0.477 nan 8.360 nan 0.000 0.466 77 C N 1.441 120.439 119.300 -0.503 0.000 2.436 77 C HA -0.095 4.328 4.460 -0.062 0.000 0.277 77 C C 2.655 177.342 174.990 -0.504 0.000 1.241 77 C CA 0.836 59.391 59.018 -0.773 0.000 1.721 77 C CB -0.715 26.290 27.740 -1.225 0.000 2.043 77 C HN 0.331 nan 8.230 nan 0.000 0.472 78 R N 0.369 120.613 120.500 -0.426 0.000 2.096 78 R HA -0.045 4.258 4.340 -0.062 0.000 0.235 78 R C 2.208 178.329 176.300 -0.299 0.000 1.127 78 R CA 1.455 57.368 56.100 -0.311 0.000 0.968 78 R CB -0.493 29.662 30.300 -0.242 0.000 0.861 78 R HN 0.555 nan 8.270 nan 0.000 0.440 79 L N 0.416 121.403 121.223 -0.392 0.000 2.191 79 L HA -0.142 4.161 4.340 -0.062 0.000 0.212 79 L C 1.876 178.626 176.870 -0.199 0.000 1.103 79 L CA 1.229 55.874 54.840 -0.326 0.000 0.769 79 L CB -0.216 41.611 42.059 -0.387 0.000 0.908 79 L HN 0.149 nan 8.230 nan 0.000 0.438 80 R N -0.125 120.258 120.500 -0.196 0.000 2.356 80 R HA 0.133 4.436 4.340 -0.062 0.000 0.234 80 R C 1.203 177.435 176.300 -0.112 0.000 0.929 80 R CA 0.527 56.550 56.100 -0.128 0.000 1.084 80 R CB 0.192 30.425 30.300 -0.111 0.000 1.105 80 R HN 0.383 nan 8.270 nan 0.000 0.515 81 G N 1.492 110.214 108.800 -0.131 0.000 2.153 81 G HA2 -0.312 3.611 3.960 -0.062 0.000 0.252 81 G HA3 -0.312 3.611 3.960 -0.062 0.000 0.252 81 G C -0.128 174.717 174.900 -0.092 0.000 0.994 81 G CA 0.341 45.383 45.100 -0.097 0.000 0.698 81 G HN 0.421 nan 8.290 nan 0.000 0.521 82 E N -0.322 119.794 120.200 -0.140 0.000 2.239 82 E HA 0.660 4.973 4.350 -0.062 0.000 0.261 82 E C -0.273 176.242 176.600 -0.142 0.000 1.016 82 E CA -0.564 55.762 56.400 -0.122 0.000 0.882 82 E CB 1.287 30.911 29.700 -0.127 0.000 1.190 82 E HN 0.135 nan 8.360 nan 0.000 0.415 83 S N 0.356 116.016 115.700 -0.066 0.000 2.472 83 S HA 0.344 4.777 4.470 -0.062 0.000 0.303 83 S C -1.026 173.565 174.600 -0.014 0.000 1.099 83 S CA -0.669 57.531 58.200 -0.001 0.000 1.077 83 S CB 1.197 64.474 63.200 0.128 0.000 1.031 83 S HN 0.530 nan 8.310 nan 0.000 0.487 84 C N 4.612 123.913 119.300 0.003 0.000 2.379 84 C HA 0.782 5.205 4.460 -0.062 0.000 0.323 84 C C -0.756 174.316 174.990 0.138 0.000 1.262 84 C CA -0.791 58.238 59.018 0.019 0.000 1.581 84 C CB -0.110 27.556 27.740 -0.124 0.000 2.221 84 C HN 0.848 nan 8.230 nan 0.000 0.497 85 L N 7.303 128.610 121.223 0.140 0.000 2.287 85 L HA 0.754 5.057 4.340 -0.062 0.000 0.287 85 L C -0.753 176.234 176.870 0.194 0.000 1.022 85 L CA 0.095 55.037 54.840 0.171 0.000 0.814 85 L CB 1.532 43.653 42.059 0.103 0.000 1.217 85 L HN 0.543 nan 8.230 nan 0.000 0.420 86 V N 5.677 125.696 119.914 0.176 0.000 2.370 86 V HA 0.579 4.662 4.120 -0.062 0.000 0.283 86 V C -0.543 175.659 176.094 0.180 0.000 1.023 86 V CA -0.390 61.993 62.300 0.138 0.000 0.857 86 V CB 0.909 32.783 31.823 0.085 0.000 0.985 86 V HN 1.049 nan 8.190 nan 0.000 0.443 87 H N 2.655 121.789 119.070 0.106 0.000 3.016 87 H HA 0.844 5.359 4.556 -0.069 0.000 0.362 87 H C -0.277 175.127 175.328 0.128 0.000 1.233 87 H CA -0.458 55.650 56.048 0.100 0.000 1.124 87 H CB 1.452 31.265 29.762 0.084 0.000 1.850 87 H HN 0.724 nan 8.280 nan 0.000 0.549 88 C N 0.620 120.040 119.300 0.200 0.000 4.197 88 C HA 0.518 4.941 4.460 -0.062 0.000 0.295 88 C C 1.616 176.732 174.990 0.210 0.000 4.338 88 C CA -0.255 58.855 59.018 0.154 0.000 1.690 88 C CB -0.120 27.707 27.740 0.145 0.000 5.072 88 C HN 0.870 nan 8.230 nan 0.000 0.532 89 L N 1.631 122.946 121.223 0.153 0.000 2.049 89 L HA 0.318 4.621 4.340 -0.062 0.000 0.203 89 L C 2.291 179.332 176.870 0.285 0.000 1.074 89 L CA 2.745 57.711 54.840 0.210 0.000 0.749 89 L CB -0.816 41.318 42.059 0.125 0.000 0.907 89 L HN 0.820 nan 8.230 nan 0.000 0.439 90 A N -1.690 121.240 122.820 0.183 0.000 2.288 90 A HA 0.454 4.737 4.320 -0.062 0.000 0.216 90 A C 1.520 179.166 177.584 0.103 0.000 1.199 90 A CA 0.447 52.563 52.037 0.132 0.000 0.891 90 A CB -0.343 18.724 19.000 0.111 0.000 0.923 90 A HN 0.806 nan 8.150 nan 0.000 0.500 91 G N -1.026 107.850 108.800 0.126 0.000 2.198 91 G HA2 -0.210 3.713 3.960 -0.062 0.000 0.257 91 G HA3 -0.210 3.713 3.960 -0.062 0.000 0.257 91 G C 0.633 175.593 174.900 0.100 0.000 1.042 91 G CA 0.552 45.721 45.100 0.115 0.000 0.791 91 G HN 0.725 nan 8.290 nan 0.000 0.502 92 V N -0.933 119.046 119.914 0.110 0.000 2.911 92 V HA 0.231 4.315 4.120 -0.062 0.000 0.237 92 V C 2.168 178.341 176.094 0.131 0.000 1.156 92 V CA 2.250 64.614 62.300 0.107 0.000 1.180 92 V CB 0.840 32.721 31.823 0.096 0.000 0.932 92 V HN 0.522 nan 8.190 nan 0.000 0.483 93 S N -0.762 115.034 115.700 0.161 0.000 2.811 93 S HA 0.107 4.540 4.470 -0.062 0.000 0.237 93 S C 2.013 176.769 174.600 0.261 0.000 1.038 93 S CA 0.207 58.548 58.200 0.236 0.000 0.881 93 S CB 0.050 63.403 63.200 0.255 0.000 0.815 93 S HN 0.362 nan 8.310 nan 0.000 0.582 94 R N 1.410 122.055 120.500 0.241 0.000 2.070 94 R HA -0.045 4.258 4.340 -0.062 0.000 0.232 94 R C 2.756 179.054 176.300 -0.003 0.000 1.138 94 R CA 1.992 58.150 56.100 0.097 0.000 0.936 94 R CB -0.601 29.780 30.300 0.135 0.000 0.839 94 R HN 0.613 nan 8.270 nan 0.000 0.429 95 S N 0.454 116.183 115.700 0.048 0.000 2.368 95 S HA -0.109 4.324 4.470 -0.062 0.000 0.225 95 S C 2.196 176.813 174.600 0.029 0.000 1.030 95 S CA 1.361 59.581 58.200 0.034 0.000 0.999 95 S CB -0.672 62.574 63.200 0.077 0.000 0.844 95 S HN 0.069 nan 8.310 nan 0.000 0.459 96 V N 2.384 122.332 119.914 0.057 0.000 2.332 96 V HA -0.191 3.892 4.120 -0.062 0.000 0.248 96 V C 2.887 178.996 176.094 0.025 0.000 1.055 96 V CA 2.337 64.675 62.300 0.062 0.000 1.038 96 V CB -1.564 30.319 31.823 0.099 0.000 0.651 96 V HN 0.611 nan 8.190 nan 0.000 0.450 97 T N 0.423 114.967 114.554 -0.018 0.000 2.708 97 T HA -0.129 4.184 4.350 -0.062 0.000 0.266 97 T C 1.868 176.446 174.700 -0.204 0.000 1.037 97 T CA 1.564 63.600 62.100 -0.107 0.000 1.146 97 T CB -0.286 68.419 68.868 -0.271 0.000 0.865 97 T HN 0.313 nan 8.240 nan 0.000 0.435 98 L N 0.654 121.782 121.223 -0.159 0.000 2.046 98 L HA -0.071 4.232 4.340 -0.062 0.000 0.208 98 L C 2.663 179.453 176.870 -0.133 0.000 1.077 98 L CA 0.945 55.680 54.840 -0.175 0.000 0.747 98 L CB -0.749 41.279 42.059 -0.052 0.000 0.896 98 L HN 0.147 nan 8.230 nan 0.000 0.432 99 V N 0.103 119.994 119.914 -0.038 0.000 2.515 99 V HA -0.259 3.824 4.120 -0.062 0.000 0.250 99 V C 2.320 178.448 176.094 0.056 0.000 1.058 99 V CA 1.556 63.880 62.300 0.040 0.000 1.064 99 V CB -0.216 31.637 31.823 0.051 0.000 0.675 99 V HN 0.313 nan 8.190 nan 0.000 0.461 100 I N 0.363 120.933 120.570 -0.000 0.000 2.179 100 I HA -0.235 3.898 4.170 -0.062 0.000 0.242 100 I C 2.672 178.765 176.117 -0.041 0.000 1.088 100 I CA 1.448 62.771 61.300 0.038 0.000 1.357 100 I CB -0.550 37.501 38.000 0.084 0.000 1.051 100 I HN 0.295 nan 8.210 nan 0.000 0.409 101 A N 0.155 122.792 122.820 -0.305 0.000 1.908 101 A HA -0.305 3.978 4.320 -0.062 0.000 0.218 101 A C 2.288 179.778 177.584 -0.156 0.000 1.181 101 A CA 1.787 53.489 52.037 -0.557 0.000 0.627 101 A CB -1.060 16.985 19.000 -1.592 0.000 0.818 101 A HN 0.539 nan 8.150 nan 0.000 0.445 102 Y N 0.353 120.554 120.300 -0.165 0.000 2.163 102 Y HA -0.155 4.364 4.550 -0.052 0.000 0.288 102 Y C 2.017 177.913 175.900 -0.008 0.000 1.136 102 Y CA 1.678 59.759 58.100 -0.033 0.000 1.147 102 Y CB -0.297 38.154 38.460 -0.016 0.000 0.987 102 Y HN 0.264 nan 8.280 nan 0.000 0.509 103 I N -0.253 120.293 120.570 -0.041 0.000 2.208 103 I HA -0.392 3.741 4.170 -0.062 0.000 0.245 103 I C 2.410 178.435 176.117 -0.153 0.000 1.097 103 I CA 1.832 63.057 61.300 -0.125 0.000 1.363 103 I CB -0.390 37.625 38.000 0.026 0.000 1.051 103 I HN 0.300 nan 8.210 nan 0.000 0.413 104 M N -0.304 119.291 119.600 -0.008 0.000 2.149 104 M HA -0.186 4.257 4.480 -0.062 0.000 0.261 104 M C 2.159 178.439 176.300 -0.033 0.000 1.064 104 M CA 1.841 57.169 55.300 0.046 0.000 1.102 104 M CB -0.602 32.102 32.600 0.173 0.000 1.369 104 M HN 0.210 nan 8.290 nan 0.000 0.408 105 T N -0.126 114.403 114.554 -0.043 0.000 2.985 105 T HA -0.013 4.300 4.350 -0.062 0.000 0.266 105 T C 1.517 176.102 174.700 -0.193 0.000 1.076 105 T CA 1.275 63.352 62.100 -0.037 0.000 1.135 105 T CB -0.170 68.761 68.868 0.105 0.000 0.890 105 T HN 0.430 nan 8.240 nan 0.000 0.480 106 V N 0.275 119.974 119.914 -0.359 0.000 3.444 106 V HA 0.399 4.482 4.120 -0.062 0.000 0.308 106 V C 0.685 176.609 176.094 -0.283 0.000 1.371 106 V CA 0.112 62.199 62.300 -0.354 0.000 1.141 106 V CB -1.036 30.492 31.823 -0.491 0.000 1.037 106 V HN 0.496 nan 8.190 nan 0.000 0.433 107 T N -2.259 112.127 114.554 -0.280 0.000 2.618 107 T HA 0.436 4.749 4.350 -0.062 0.000 0.286 107 T C -0.129 174.486 174.700 -0.141 0.000 1.027 107 T CA 0.383 62.287 62.100 -0.327 0.000 1.063 107 T CB 1.705 70.092 68.868 -0.803 0.000 1.440 107 T HN 0.296 nan 8.240 nan 0.000 0.505 108 D N -0.559 119.823 120.400 -0.030 0.000 2.440 108 D HA 0.201 4.804 4.640 -0.062 0.000 0.216 108 D C -0.334 176.129 176.300 0.271 0.000 1.150 108 D CA -0.430 53.638 54.000 0.112 0.000 0.832 108 D CB -0.332 40.541 40.800 0.121 0.000 0.992 108 D HN 0.284 nan 8.370 nan 0.000 0.502 109 F N 1.923 121.858 119.950 -0.024 0.000 2.459 109 F HA 0.512 5.003 4.527 -0.060 0.000 0.346 109 F C 1.741 177.529 175.800 -0.020 0.000 1.128 109 F CA -1.036 56.951 58.000 -0.021 0.000 1.268 109 F CB 0.597 39.593 39.000 -0.008 0.000 1.161 109 F HN -0.088 nan 8.300 nan 0.000 0.583 110 G N 2.601 111.471 108.800 0.117 0.000 2.557 110 G HA2 0.140 4.063 3.960 -0.062 0.000 0.292 110 G HA3 0.140 4.063 3.960 -0.062 0.000 0.292 110 G C 0.730 175.705 174.900 0.125 0.000 1.237 110 G CA -0.401 44.738 45.100 0.065 0.000 0.978 110 G HN 0.881 nan 8.290 nan 0.000 0.498 111 W N -0.502 120.836 121.300 0.063 0.000 2.402 111 W HA -0.025 4.598 4.660 -0.062 0.000 0.286 111 W C 1.239 177.801 176.519 0.071 0.000 1.221 111 W CA 1.203 58.598 57.345 0.083 0.000 1.257 111 W CB -0.302 29.213 29.460 0.093 0.000 1.120 111 W HN 0.664 nan 8.180 nan 0.000 0.551 112 E N 0.786 120.523 120.200 -0.772 0.000 2.106 112 E HA -0.179 4.135 4.350 -0.062 0.000 0.192 112 E C 1.752 178.183 176.600 -0.282 0.000 0.984 112 E CA 1.508 57.451 56.400 -0.761 0.000 0.806 112 E CB -0.213 28.941 29.700 -0.910 0.000 0.750 112 E HN 0.142 nan 8.360 nan 0.000 0.458 113 D N 0.385 120.642 120.400 -0.239 0.000 2.183 113 D HA -0.066 4.538 4.640 -0.062 0.000 0.203 113 D C 1.853 178.173 176.300 0.034 0.000 0.969 113 D CA 0.935 54.786 54.000 -0.248 0.000 0.842 113 D CB -0.026 40.408 40.800 -0.609 0.000 0.957 113 D HN 0.121 nan 8.370 nan 0.000 0.484 114 A N 0.895 123.831 122.820 0.193 0.000 1.898 114 A HA -0.126 4.157 4.320 -0.062 0.000 0.216 114 A C 2.141 179.853 177.584 0.213 0.000 1.181 114 A CA 0.867 53.089 52.037 0.307 0.000 0.620 114 A CB -0.640 18.526 19.000 0.275 0.000 0.819 114 A HN 0.248 nan 8.150 nan 0.000 0.442 115 L N -0.756 120.581 121.223 0.189 0.000 2.083 115 L HA -0.144 4.159 4.340 -0.062 0.000 0.209 115 L C 2.258 179.200 176.870 0.119 0.000 1.083 115 L CA 2.806 57.753 54.840 0.178 0.000 0.752 115 L CB -0.912 41.285 42.059 0.230 0.000 0.899 115 L HN 0.613 nan 8.230 nan 0.000 0.433 116 H N -0.975 118.098 119.070 0.006 0.000 2.353 116 H HA -0.137 4.382 4.556 -0.061 0.000 0.300 116 H C 1.974 177.319 175.328 0.028 0.000 1.090 116 H CA 2.312 58.350 56.048 -0.016 0.000 1.327 116 H CB -0.275 29.435 29.762 -0.086 0.000 1.383 116 H HN 0.363 nan 8.280 nan 0.000 0.508 117 T N -0.268 114.329 114.554 0.072 0.000 2.746 117 T HA -0.144 4.169 4.350 -0.062 0.000 0.267 117 T C 2.239 176.939 174.700 0.000 0.000 1.039 117 T CA 1.493 63.632 62.100 0.064 0.000 1.142 117 T CB -0.504 68.501 68.868 0.227 0.000 0.866 117 T HN 0.148 nan 8.240 nan 0.000 0.444 118 V N 1.382 121.318 119.914 0.037 0.000 2.295 118 V HA -0.162 3.921 4.120 -0.062 0.000 0.246 118 V C 2.592 178.680 176.094 -0.010 0.000 1.049 118 V CA 1.614 63.931 62.300 0.028 0.000 1.024 118 V CB -0.563 31.301 31.823 0.067 0.000 0.648 118 V HN 0.373 nan 8.190 nan 0.000 0.447 119 R N 0.117 120.598 120.500 -0.032 0.000 2.127 119 R HA -0.123 4.180 4.340 -0.062 0.000 0.238 119 R C 2.364 178.605 176.300 -0.099 0.000 1.134 119 R CA 1.322 57.391 56.100 -0.052 0.000 0.975 119 R CB -0.554 29.718 30.300 -0.046 0.000 0.865 119 R HN 0.550 nan 8.270 nan 0.000 0.447 120 A N 0.285 123.000 122.820 -0.174 0.000 2.019 120 A HA -0.077 4.206 4.320 -0.062 0.000 0.219 120 A C 2.170 179.708 177.584 -0.077 0.000 1.164 120 A CA 1.788 53.731 52.037 -0.158 0.000 0.644 120 A CB -0.520 18.366 19.000 -0.191 0.000 0.805 120 A HN 0.476 nan 8.150 nan 0.000 0.449 121 G N -1.748 107.018 108.800 -0.056 0.000 2.576 121 G HA2 0.243 4.166 3.960 -0.062 0.000 0.210 121 G HA3 0.243 4.166 3.960 -0.062 0.000 0.210 121 G C 0.834 175.727 174.900 -0.012 0.000 1.143 121 G CA 0.173 45.253 45.100 -0.033 0.000 0.819 121 G HN 0.400 nan 8.290 nan 0.000 0.534 122 R N 0.862 121.359 120.500 -0.006 0.000 2.545 122 R HA 0.275 4.578 4.340 -0.062 0.000 0.289 122 R C 1.444 177.751 176.300 0.012 0.000 1.327 122 R CA 0.300 56.407 56.100 0.013 0.000 1.040 122 R CB 0.970 31.288 30.300 0.031 0.000 1.176 122 R HN 0.198 nan 8.270 nan 0.000 0.518 123 S N 1.308 117.012 115.700 0.007 0.000 2.400 123 S HA -0.200 4.233 4.470 -0.062 0.000 0.232 123 S C 1.894 176.511 174.600 0.027 0.000 1.025 123 S CA 1.221 59.427 58.200 0.010 0.000 0.993 123 S CB -0.600 62.603 63.200 0.006 0.000 0.808 123 S HN 0.818 nan 8.310 nan 0.000 0.478 124 C N 1.714 121.034 119.300 0.033 0.000 2.511 124 C HA 0.660 5.083 4.460 -0.062 0.000 0.277 124 C C 1.452 176.478 174.990 0.060 0.000 1.451 124 C CA -1.185 57.859 59.018 0.044 0.000 1.735 124 C CB -2.355 25.410 27.740 0.041 0.000 1.704 124 C HN 0.663 nan 8.230 nan 0.000 0.571 125 A N 1.904 124.762 122.820 0.063 0.000 2.566 125 A HA 0.317 4.601 4.320 -0.062 0.000 0.245 125 A C 0.402 178.048 177.584 0.104 0.000 1.056 125 A CA 0.711 52.799 52.037 0.085 0.000 0.757 125 A CB -0.314 18.735 19.000 0.081 0.000 0.979 125 A HN 0.865 nan 8.150 nan 0.000 0.508 126 N N 3.265 122.039 118.700 0.123 0.000 3.151 126 N HA 0.217 4.920 4.740 -0.062 0.000 0.219 126 N C -3.274 172.327 175.510 0.152 0.000 1.434 126 N CA -0.946 52.187 53.050 0.138 0.000 0.767 126 N CB 1.113 39.664 38.487 0.107 0.000 1.564 126 N HN 0.302 nan 8.380 nan 0.000 0.612 127 P HA -0.002 nan 4.420 nan 0.000 0.267 127 P C -0.671 176.714 177.300 0.141 0.000 1.200 127 P CA 0.007 63.244 63.100 0.228 0.000 0.772 127 P CB 0.411 32.242 31.700 0.217 0.000 0.855 128 N N 0.725 119.468 118.700 0.072 0.000 2.415 128 N HA -0.019 4.684 4.740 -0.062 0.000 0.248 128 N C 1.179 176.627 175.510 -0.103 0.000 1.271 128 N CA -0.308 52.685 53.050 -0.095 0.000 0.913 128 N CB -0.297 38.014 38.487 -0.293 0.000 1.129 128 N HN 0.196 nan 8.380 nan 0.000 0.444 129 V N -1.863 117.999 119.914 -0.087 0.000 2.370 129 V HA -0.169 3.914 4.120 -0.062 0.000 0.252 129 V C 2.025 178.058 176.094 -0.102 0.000 1.068 129 V CA 2.094 64.355 62.300 -0.064 0.000 1.061 129 V CB -1.693 30.105 31.823 -0.041 0.000 0.656 129 V HN 0.790 nan 8.190 nan 0.000 0.455 130 G N -0.821 107.874 108.800 -0.175 0.000 2.408 130 G HA2 -0.159 3.764 3.960 -0.062 0.000 0.217 130 G HA3 -0.159 3.764 3.960 -0.062 0.000 0.217 130 G C 1.289 176.166 174.900 -0.040 0.000 1.150 130 G CA 1.016 46.023 45.100 -0.156 0.000 0.776 130 G HN 0.503 nan 8.290 nan 0.000 0.542 131 F N 1.349 121.250 119.950 -0.082 0.000 2.259 131 F HA 0.028 4.520 4.527 -0.059 0.000 0.298 131 F C 2.960 178.622 175.800 -0.230 0.000 1.088 131 F CA 0.620 58.562 58.000 -0.096 0.000 1.358 131 F CB -0.790 38.185 39.000 -0.042 0.000 1.040 131 F HN 0.262 nan 8.300 nan 0.000 0.505 132 Q N -0.142 119.569 119.800 -0.148 0.000 2.124 132 Q HA -0.207 4.096 4.340 -0.062 0.000 0.202 132 Q C 2.327 177.989 176.000 -0.562 0.000 0.977 132 Q CA 1.426 56.849 55.803 -0.633 0.000 0.850 132 Q CB -0.396 28.050 28.738 -0.486 0.000 0.901 132 Q HN 0.380 nan 8.270 nan 0.000 0.429 133 R N 1.147 121.510 120.500 -0.228 0.000 2.073 133 R HA -0.179 4.124 4.340 -0.062 0.000 0.234 133 R C 2.208 178.448 176.300 -0.099 0.000 1.134 133 R CA 1.656 57.682 56.100 -0.123 0.000 0.952 133 R CB 0.027 30.297 30.300 -0.050 0.000 0.850 133 R HN 0.315 nan 8.270 nan 0.000 0.433 134 Q N 0.118 119.889 119.800 -0.050 0.000 2.124 134 Q HA -0.161 4.142 4.340 -0.062 0.000 0.202 134 Q C 2.270 178.284 176.000 0.023 0.000 0.977 134 Q CA 1.540 57.341 55.803 -0.003 0.000 0.850 134 Q CB -0.052 28.703 28.738 0.028 0.000 0.901 134 Q HN 0.399 nan 8.270 nan 0.000 0.429 135 L N 0.188 121.354 121.223 -0.096 0.000 2.027 135 L HA -0.235 4.068 4.340 -0.062 0.000 0.206 135 L C 2.629 179.439 176.870 -0.101 0.000 1.074 135 L CA 1.135 55.917 54.840 -0.097 0.000 0.745 135 L CB -0.413 41.401 42.059 -0.408 0.000 0.898 135 L HN 0.236 nan 8.230 nan 0.000 0.433 136 Q N 0.693 120.268 119.800 -0.375 0.000 2.077 136 Q HA -0.297 4.006 4.340 -0.062 0.000 0.206 136 Q C 1.933 177.967 176.000 0.056 0.000 0.989 136 Q CA 2.287 58.079 55.803 -0.019 0.000 0.853 136 Q CB -0.187 28.573 28.738 0.037 0.000 0.907 136 Q HN 0.384 nan 8.270 nan 0.000 0.418 137 E N -0.658 119.560 120.200 0.031 0.000 2.058 137 E HA -0.189 4.124 4.350 -0.062 0.000 0.194 137 E C 1.645 178.291 176.600 0.076 0.000 0.997 137 E CA 1.496 57.925 56.400 0.047 0.000 0.801 137 E CB -0.825 28.923 29.700 0.080 0.000 0.746 137 E HN 0.454 nan 8.360 nan 0.000 0.450 138 F N 1.730 121.672 119.950 -0.014 0.000 2.091 138 F HA -0.180 4.311 4.527 -0.060 0.000 0.299 138 F C 2.222 177.988 175.800 -0.057 0.000 1.103 138 F CA 2.302 60.295 58.000 -0.013 0.000 1.228 138 F CB -0.518 38.530 39.000 0.079 0.000 0.984 138 F HN 0.214 nan 8.300 nan 0.000 0.477 139 E N -0.160 120.023 120.200 -0.028 0.000 2.110 139 E HA -0.215 4.098 4.350 -0.062 0.000 0.193 139 E C 2.074 178.554 176.600 -0.200 0.000 0.988 139 E CA 1.104 57.423 56.400 -0.135 0.000 0.804 139 E CB 0.044 29.826 29.700 0.138 0.000 0.745 139 E HN 0.246 nan 8.360 nan 0.000 0.458 140 K N -0.192 120.092 120.400 -0.193 0.000 2.044 140 K HA -0.052 4.231 4.320 -0.062 0.000 0.204 140 K C 1.361 177.713 176.600 -0.414 0.000 1.049 140 K CA 1.127 57.190 56.287 -0.373 0.000 0.945 140 K CB -0.019 32.085 32.500 -0.660 0.000 0.724 140 K HN 0.347 nan 8.250 nan 0.000 0.440 141 H N -0.778 118.318 119.070 0.043 0.000 2.662 141 H HA 0.327 4.846 4.556 -0.062 0.000 0.268 141 H C 0.451 175.805 175.328 0.043 0.000 1.152 141 H CA 0.001 56.089 56.048 0.067 0.000 1.072 141 H CB 1.102 30.902 29.762 0.064 0.000 1.660 141 H HN 0.272 nan 8.280 nan 0.000 0.584 142 E N -0.298 119.882 120.200 -0.033 0.000 2.652 142 E HA -0.006 4.307 4.350 -0.062 0.000 0.197 142 E C 1.575 177.968 176.600 -0.344 0.000 0.936 142 E CA 0.247 56.612 56.400 -0.058 0.000 1.638 142 E CB 0.713 30.467 29.700 0.091 0.000 1.884 142 E HN 0.021 nan 8.360 nan 0.000 1.005 143 V N 2.709 122.018 119.914 -1.009 0.000 2.324 143 V HA -0.292 3.791 4.120 -0.062 0.000 0.250 143 V C 2.056 177.931 176.094 -0.363 0.000 1.060 143 V CA 2.159 63.832 62.300 -1.045 0.000 1.042 143 V CB -0.458 30.720 31.823 -1.075 0.000 0.650 143 V HN 0.362 nan 8.190 nan 0.000 0.450 144 H N -0.471 118.532 119.070 -0.111 0.000 2.387 144 H HA -0.217 4.302 4.556 -0.061 0.000 0.299 144 H C 2.241 177.616 175.328 0.078 0.000 1.099 144 H CA 2.188 58.235 56.048 -0.001 0.000 1.315 144 H CB -0.311 29.453 29.762 0.003 0.000 1.380 144 H HN 0.605 nan 8.280 nan 0.000 0.513 145 Q N 0.094 120.028 119.800 0.224 0.000 2.079 145 Q HA -0.149 4.154 4.340 -0.062 0.000 0.200 145 Q C 1.774 177.960 176.000 0.311 0.000 0.974 145 Q CA 1.044 56.993 55.803 0.244 0.000 0.840 145 Q CB 0.048 28.934 28.738 0.247 0.000 0.898 145 Q HN 0.346 nan 8.270 nan 0.000 0.430 146 Y N 0.508 120.896 120.300 0.147 0.000 2.200 146 Y HA -0.114 4.398 4.550 -0.063 0.000 0.290 146 Y C 2.354 178.451 175.900 0.329 0.000 1.137 146 Y CA 1.296 59.583 58.100 0.311 0.000 1.163 146 Y CB -0.112 38.570 38.460 0.370 0.000 0.988 146 Y HN 0.083 nan 8.280 nan 0.000 0.518 147 R N -0.104 120.583 120.500 0.311 0.000 2.091 147 R HA -0.218 4.085 4.340 -0.062 0.000 0.238 147 R C 2.179 178.565 176.300 0.143 0.000 1.136 147 R CA 1.828 58.028 56.100 0.166 0.000 0.959 147 R CB -0.371 29.984 30.300 0.091 0.000 0.856 147 R HN 0.491 nan 8.270 nan 0.000 0.437 148 Q N -0.738 119.166 119.800 0.174 0.000 2.046 148 Q HA -0.219 4.084 4.340 -0.062 0.000 0.200 148 Q C 1.830 177.922 176.000 0.153 0.000 0.975 148 Q CA 1.550 57.434 55.803 0.136 0.000 0.836 148 Q CB -0.296 28.524 28.738 0.136 0.000 0.896 148 Q HN 0.428 nan 8.270 nan 0.000 0.428 149 W N 1.755 123.068 121.300 0.022 0.000 2.315 149 W HA -0.239 4.381 4.660 -0.067 0.000 0.323 149 W C 1.603 178.145 176.519 0.037 0.000 1.233 149 W CA 1.479 58.822 57.345 -0.003 0.000 1.267 149 W CB -0.561 28.860 29.460 -0.066 0.000 1.160 149 W HN 0.025 nan 8.180 nan 0.000 0.474 150 L N 0.741 121.785 121.223 -0.299 0.000 2.046 150 L HA -0.248 4.055 4.340 -0.062 0.000 0.208 150 L C 2.737 179.512 176.870 -0.158 0.000 1.077 150 L CA 2.119 56.687 54.840 -0.454 0.000 0.747 150 L CB -1.043 40.793 42.059 -0.373 0.000 0.896 150 L HN 0.065 nan 8.230 nan 0.000 0.432 151 K N 0.404 120.756 120.400 -0.080 0.000 2.063 151 K HA -0.229 4.054 4.320 -0.062 0.000 0.208 151 K C 1.871 178.444 176.600 -0.046 0.000 1.048 151 K CA 1.731 58.002 56.287 -0.028 0.000 0.928 151 K CB 0.038 32.537 32.500 -0.001 0.000 0.713 151 K HN 0.356 nan 8.250 nan 0.000 0.442 152 E N -0.239 119.916 120.200 -0.074 0.000 2.112 152 E HA -0.159 4.154 4.350 -0.062 0.000 0.190 152 E C 1.872 178.366 176.600 -0.177 0.000 0.979 152 E CA 0.858 57.210 56.400 -0.081 0.000 0.814 152 E CB 0.137 29.821 29.700 -0.028 0.000 0.762 152 E HN 0.248 nan 8.360 nan 0.000 0.460 153 E N -0.509 119.477 120.200 -0.356 0.000 2.158 153 E HA -0.032 4.281 4.350 -0.062 0.000 0.191 153 E C -0.348 175.801 176.600 -0.752 0.000 0.982 153 E CA 0.944 56.962 56.400 -0.637 0.000 0.823 153 E CB 0.265 29.329 29.700 -1.059 0.000 0.766 153 E HN 0.147 nan 8.360 nan 0.000 0.468 154 Y N 0.000 120.198 120.300 -0.171 0.000 2.660 154 Y HA 0.000 4.512 4.550 -0.063 0.000 0.201 154 Y CA 0.000 58.055 58.100 -0.075 0.000 1.940 154 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 154 Y HN 0.000 nan 8.280 nan 0.000 0.758