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 3m7m_1_X DATA FIRST_RESID 2 DATA SEQUENCE IMPQHDQLHR YLFENFAVRG ELVTVSETLQ QILENHDYPQ PVKNVLAELL DATA SEQUENCE VATSLLTATL KFDGDITVQL QGDGPMNLAV INGNNNQQMR GVARVQGEIP DATA SEQUENCE ENADLKTLVG NGYVVITITP SEGERYQGVV GLEGDTLAAD LEDYFMRSEE DATA SEQUENCE LPTRLFIRTG DVDGKPAAGG MLLQVMPAQN AQQDDFDHLA TLTETIKTEE DATA SEQUENCE LLTLPANEVL WRLYHEEEVT VYDPQDVEFK C 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.137 176.117 0.034 0.000 1.063 2 I CA 0.000 61.316 61.300 0.026 0.000 1.566 2 I CB 0.000 38.014 38.000 0.023 0.000 1.214 3 M N 1.276 120.899 119.600 0.038 0.000 2.272 3 M HA 0.756 5.236 4.480 0.000 0.000 0.240 3 M C -2.776 173.558 176.300 0.058 0.000 0.991 3 M CA -0.538 54.789 55.300 0.046 0.000 1.008 3 M CB 1.057 33.675 32.600 0.030 0.000 2.221 3 M HN 0.080 nan 8.290 nan 0.000 0.469 4 P HA 0.574 nan 4.420 nan 0.000 0.288 4 P C -0.957 176.409 177.300 0.110 0.000 1.333 4 P CA 0.179 63.348 63.100 0.114 0.000 0.806 4 P CB 0.646 32.459 31.700 0.188 0.000 2.004 5 Q N -0.028 119.878 119.800 0.178 0.000 3.041 5 Q HA 0.219 4.559 4.340 0.000 0.000 0.198 5 Q C -1.380 174.755 176.000 0.224 0.000 0.905 5 Q CA -0.224 55.655 55.803 0.128 0.000 1.255 5 Q CB 0.370 29.160 28.738 0.087 0.000 1.668 5 Q HN 0.966 nan 8.270 nan 0.000 0.609 6 H N 0.396 119.491 119.070 0.042 0.000 2.893 6 H HA 0.180 4.736 4.556 0.000 0.000 0.251 6 H C -1.628 173.726 175.328 0.045 0.000 1.388 6 H CA -0.637 55.435 56.048 0.040 0.000 1.321 6 H CB 0.254 30.037 29.762 0.034 0.000 1.828 6 H HN 0.342 nan 8.280 nan 0.000 0.455 7 D N 1.444 121.913 120.400 0.114 0.000 2.443 7 D HA 0.330 4.970 4.640 0.000 0.000 0.239 7 D C 0.015 176.310 176.300 -0.009 0.000 1.136 7 D CA 0.705 54.733 54.000 0.046 0.000 0.879 7 D CB 0.878 41.742 40.800 0.107 0.000 1.195 7 D HN 0.393 nan 8.370 nan 0.000 0.443 8 Q N 0.270 120.036 119.800 -0.058 0.000 2.594 8 Q HA 0.466 4.806 4.340 0.000 0.000 0.278 8 Q C -1.699 174.219 176.000 -0.136 0.000 0.961 8 Q CA -0.752 54.970 55.803 -0.135 0.000 0.844 8 Q CB 2.348 30.914 28.738 -0.287 0.000 1.475 8 Q HN 0.396 nan 8.270 nan 0.000 0.389 9 L N 2.434 123.536 121.223 -0.202 0.000 2.376 9 L HA 0.587 4.927 4.340 0.000 0.000 0.275 9 L C -1.628 175.132 176.870 -0.185 0.000 0.987 9 L CA -0.381 54.404 54.840 -0.091 0.000 0.828 9 L CB 0.998 43.050 42.059 -0.011 0.000 1.249 9 L HN 0.697 nan 8.230 nan 0.000 0.409 10 H N 3.059 122.177 119.070 0.080 0.000 2.573 10 H HA 0.668 5.224 4.556 0.000 0.000 0.351 10 H C -0.841 174.506 175.328 0.032 0.000 1.163 10 H CA -1.036 55.071 56.048 0.099 0.000 1.205 10 H CB 0.960 30.817 29.762 0.158 0.000 1.605 10 H HN 0.463 nan 8.280 nan 0.000 0.525 11 R N 1.081 121.700 120.500 0.199 0.000 2.589 11 R HA 0.504 4.844 4.340 0.000 0.000 0.293 11 R C -1.200 175.151 176.300 0.085 0.000 0.963 11 R CA -0.943 55.186 56.100 0.048 0.000 0.905 11 R CB 1.351 31.804 30.300 0.256 0.000 1.144 11 R HN 0.770 nan 8.270 nan 0.000 0.459 12 Y N -0.173 120.144 120.300 0.028 0.000 2.581 12 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 12 Y C -1.660 174.085 175.900 -0.258 0.000 1.108 12 Y CA -1.544 56.387 58.100 -0.282 0.000 1.033 12 Y CB 0.984 39.226 38.460 -0.363 0.000 1.318 12 Y HN 0.375 nan 8.280 nan 0.000 0.459 13 L N 2.411 123.497 121.223 -0.228 0.000 2.362 13 L HA 0.694 5.034 4.340 0.000 0.000 0.271 13 L C -1.884 174.896 176.870 -0.150 0.000 1.002 13 L CA -1.274 53.534 54.840 -0.053 0.000 0.818 13 L CB 1.305 43.386 42.059 0.037 0.000 1.298 13 L HN 0.612 nan 8.230 nan 0.000 0.420 14 F N 4.307 124.313 119.950 0.093 0.000 2.406 14 F HA 0.344 4.871 4.527 0.000 0.000 0.358 14 F C 1.456 177.317 175.800 0.101 0.000 1.161 14 F CA -0.351 57.717 58.000 0.114 0.000 1.185 14 F CB 0.270 39.404 39.000 0.224 0.000 1.421 14 F HN 0.601 nan 8.300 nan 0.000 0.576 15 E N 1.791 122.064 120.200 0.122 0.000 2.094 15 E HA -0.293 4.057 4.350 0.000 0.000 0.232 15 E C 1.118 177.757 176.600 0.064 0.000 1.055 15 E CA 1.669 58.108 56.400 0.066 0.000 0.923 15 E CB -0.296 29.406 29.700 0.003 0.000 0.815 15 E HN 0.536 nan 8.360 nan 0.000 0.502 16 N N -0.249 118.424 118.700 -0.046 0.000 2.551 16 N HA -0.033 4.707 4.740 0.000 0.000 0.199 16 N C 0.810 176.188 175.510 -0.221 0.000 1.277 16 N CA 0.360 53.308 53.050 -0.170 0.000 0.870 16 N CB -0.100 38.183 38.487 -0.341 0.000 1.028 16 N HN 0.200 nan 8.380 nan 0.000 0.452 17 F N -0.123 119.903 119.950 0.128 0.000 2.817 17 F HA 0.282 4.809 4.527 -0.000 0.000 0.333 17 F C 0.768 176.630 175.800 0.103 0.000 1.085 17 F CA -0.505 57.560 58.000 0.108 0.000 1.170 17 F CB 0.593 39.655 39.000 0.104 0.000 1.066 17 F HN -0.110 nan 8.300 nan 0.000 0.564 18 A N 1.723 124.721 122.820 0.298 0.000 2.251 18 A HA -0.068 4.252 4.320 0.000 0.000 0.283 18 A C -0.701 177.014 177.584 0.218 0.000 1.415 18 A CA 0.670 52.834 52.037 0.211 0.000 0.742 18 A CB -2.017 17.069 19.000 0.144 0.000 1.151 18 A HN 0.179 nan 8.150 nan 0.000 0.354 19 V N 2.144 122.231 119.914 0.290 0.000 2.924 19 V HA 0.692 4.812 4.120 0.000 0.000 0.300 19 V C 0.087 176.439 176.094 0.429 0.000 1.227 19 V CA -0.276 62.191 62.300 0.279 0.000 0.954 19 V CB 2.143 34.067 31.823 0.167 0.000 1.055 19 V HN 1.197 nan 8.190 nan 0.000 0.429 20 R N 2.322 123.023 120.500 0.334 0.000 2.919 20 R HA 0.989 5.329 4.340 0.000 0.000 0.260 20 R C -0.181 176.273 176.300 0.258 0.000 1.067 20 R CA -0.820 55.463 56.100 0.305 0.000 1.003 20 R CB 2.364 32.763 30.300 0.165 0.000 1.192 20 R HN 0.933 nan 8.270 nan 0.000 0.488 21 G N -0.139 108.685 108.800 0.041 0.000 2.684 21 G HA2 0.562 4.522 3.960 0.000 0.000 0.290 21 G HA3 0.562 4.522 3.960 0.000 0.000 0.290 21 G C -1.781 172.526 174.900 -0.989 0.000 1.425 21 G CA -0.938 44.109 45.100 -0.088 0.000 0.822 21 G HN 0.744 nan 8.290 nan 0.000 0.482 22 E N -0.693 119.171 120.200 -0.561 0.000 2.378 22 E HA 0.549 4.899 4.350 0.000 0.000 0.283 22 E C -1.738 174.909 176.600 0.078 0.000 0.979 22 E CA -0.945 55.190 56.400 -0.442 0.000 0.795 22 E CB 2.388 31.970 29.700 -0.197 0.000 1.221 22 E HN 0.632 nan 8.360 nan 0.000 0.428 23 L N 2.151 123.521 121.223 0.245 0.000 2.341 23 L HA 0.904 5.244 4.340 0.000 0.000 0.267 23 L C -1.573 175.468 176.870 0.285 0.000 1.009 23 L CA -0.920 54.108 54.840 0.313 0.000 0.819 23 L CB 2.014 44.275 42.059 0.336 0.000 1.323 23 L HN 0.592 nan 8.230 nan 0.000 0.425 24 V N 1.956 122.000 119.914 0.215 0.000 3.167 24 V HA 0.667 4.787 4.120 0.000 0.000 0.293 24 V C -1.131 175.041 176.094 0.131 0.000 1.379 24 V CA 0.119 62.523 62.300 0.174 0.000 1.019 24 V CB 2.869 34.764 31.823 0.120 0.000 1.115 24 V HN 0.979 nan 8.190 nan 0.000 0.442 25 T N 2.173 116.791 114.554 0.107 0.000 2.848 25 T HA 0.620 4.970 4.350 0.000 0.000 0.285 25 T C -0.150 174.590 174.700 0.067 0.000 0.995 25 T CA 0.039 62.188 62.100 0.081 0.000 0.970 25 T CB 1.422 70.332 68.868 0.070 0.000 0.976 25 T HN 1.612 nan 8.240 nan 0.000 0.441 26 V N -1.018 118.936 119.914 0.067 0.000 3.111 26 V HA 0.302 4.422 4.120 0.000 0.000 0.343 26 V C 1.311 177.444 176.094 0.064 0.000 1.417 26 V CA -0.211 62.132 62.300 0.071 0.000 1.142 26 V CB -0.301 31.566 31.823 0.074 0.000 1.114 26 V HN 0.744 nan 8.190 nan 0.000 0.520 27 S N 0.616 116.350 115.700 0.056 0.000 2.399 27 S HA -0.161 4.309 4.470 0.000 0.000 0.231 27 S C 1.612 176.237 174.600 0.042 0.000 1.022 27 S CA 2.078 60.306 58.200 0.046 0.000 0.983 27 S CB 0.016 63.241 63.200 0.041 0.000 0.803 27 S HN 0.832 nan 8.310 nan 0.000 0.480 28 E N 0.832 121.066 120.200 0.055 0.000 2.033 28 E HA -0.078 4.272 4.350 0.000 0.000 0.189 28 E C 1.982 178.607 176.600 0.042 0.000 0.979 28 E CA 1.180 57.611 56.400 0.052 0.000 0.802 28 E CB -0.093 29.656 29.700 0.082 0.000 0.763 28 E HN 0.353 nan 8.360 nan 0.000 0.449 29 T N 1.922 116.525 114.554 0.081 0.000 2.699 29 T HA -0.208 4.142 4.350 0.000 0.000 0.268 29 T C 1.779 176.508 174.700 0.048 0.000 1.036 29 T CA 1.150 63.320 62.100 0.118 0.000 1.147 29 T CB -0.317 68.651 68.868 0.166 0.000 0.862 29 T HN 0.064 nan 8.240 nan 0.000 0.446 30 L N 1.797 123.047 121.223 0.045 0.000 1.971 30 L HA -0.218 4.122 4.340 0.000 0.000 0.215 30 L C 2.650 179.498 176.870 -0.036 0.000 1.072 30 L CA 1.875 56.726 54.840 0.018 0.000 0.758 30 L CB -0.893 41.185 42.059 0.032 0.000 0.889 30 L HN 0.335 nan 8.230 nan 0.000 0.433 31 Q N -1.008 118.773 119.800 -0.033 0.000 2.242 31 Q HA -0.343 3.997 4.340 0.000 0.000 0.211 31 Q C 2.117 178.037 176.000 -0.134 0.000 0.992 31 Q CA 2.326 58.099 55.803 -0.051 0.000 0.889 31 Q CB -0.649 28.066 28.738 -0.038 0.000 0.913 31 Q HN 0.704 nan 8.270 nan 0.000 0.422 32 Q N 0.018 119.664 119.800 -0.256 0.000 2.245 32 Q HA 0.051 4.391 4.340 0.000 0.000 0.201 32 Q C 2.001 177.556 176.000 -0.742 0.000 0.955 32 Q CA 0.581 56.026 55.803 -0.596 0.000 0.870 32 Q CB 0.206 28.404 28.738 -0.900 0.000 0.945 32 Q HN 0.424 nan 8.270 nan 0.000 0.461 33 I N -0.124 120.208 120.570 -0.396 0.000 2.852 33 I HA -0.154 4.016 4.170 0.000 0.000 0.264 33 I C 1.658 177.881 176.117 0.178 0.000 1.179 33 I CA 0.583 61.838 61.300 -0.075 0.000 1.480 33 I CB 0.160 38.223 38.000 0.106 0.000 1.111 33 I HN 0.193 nan 8.210 nan 0.000 0.441 34 L N 0.614 121.918 121.223 0.135 0.000 2.270 34 L HA -0.027 4.313 4.340 0.000 0.000 0.210 34 L C 1.369 178.341 176.870 0.171 0.000 1.104 34 L CA 0.238 55.255 54.840 0.295 0.000 0.804 34 L CB -0.397 41.766 42.059 0.173 0.000 0.937 34 L HN 0.326 nan 8.230 nan 0.000 0.450 35 E N 0.394 120.588 120.200 -0.011 0.000 2.398 35 E HA -0.093 4.257 4.350 0.000 0.000 0.263 35 E C 0.134 176.578 176.600 -0.260 0.000 1.046 35 E CA 0.043 56.378 56.400 -0.108 0.000 0.908 35 E CB 0.637 30.259 29.700 -0.131 0.000 0.963 35 E HN 0.148 nan 8.360 nan 0.000 0.431 36 N N 0.278 118.799 118.700 -0.298 0.000 2.915 36 N HA -0.156 4.584 4.740 0.000 0.000 0.192 36 N C -0.966 174.164 175.510 -0.634 0.000 1.128 36 N CA 1.651 54.429 53.050 -0.453 0.000 1.079 36 N CB -1.324 36.835 38.487 -0.546 0.000 0.964 36 N HN 0.740 nan 8.380 nan 0.000 0.561 37 H N -0.023 118.877 119.070 -0.284 0.000 2.615 37 H HA 0.590 5.146 4.556 0.000 0.000 0.346 37 H C -0.649 174.476 175.328 -0.339 0.000 1.200 37 H CA -0.533 55.226 56.048 -0.482 0.000 1.264 37 H CB 1.165 30.208 29.762 -1.198 0.000 1.699 37 H HN -0.085 nan 8.280 nan 0.000 0.567 38 D N 0.613 120.920 120.400 -0.156 0.000 2.446 38 D HA 0.191 4.831 4.640 0.000 0.000 0.251 38 D C -1.386 174.957 176.300 0.071 0.000 1.137 38 D CA -0.264 53.724 54.000 -0.019 0.000 0.890 38 D CB -0.040 40.757 40.800 -0.005 0.000 1.071 38 D HN 0.408 nan 8.370 nan 0.000 0.528 39 Y N 3.330 123.671 120.300 0.068 0.000 2.341 39 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 39 Y C -1.600 174.316 175.900 0.027 0.000 1.014 39 Y CA -2.653 55.473 58.100 0.042 0.000 1.111 39 Y CB 1.632 40.120 38.460 0.047 0.000 1.194 39 Y HN 0.263 nan 8.280 nan 0.000 0.462 40 P HA -0.040 nan 4.420 nan 0.000 0.269 40 P C 0.122 177.450 177.300 0.046 0.000 1.215 40 P CA -0.081 63.069 63.100 0.083 0.000 0.780 40 P CB 1.083 32.816 31.700 0.056 0.000 0.898 41 Q N 2.683 122.504 119.800 0.035 0.000 1.978 41 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 41 Q C -0.570 175.427 176.000 -0.005 0.000 1.013 41 Q CA 2.653 58.468 55.803 0.019 0.000 0.869 41 Q CB -2.457 26.291 28.738 0.016 0.000 0.953 41 Q HN 0.450 nan 8.270 nan 0.000 0.415 42 P HA -0.176 nan 4.420 nan 0.000 0.219 42 P C 1.522 178.789 177.300 -0.054 0.000 1.153 42 P CA 1.622 64.708 63.100 -0.023 0.000 0.865 42 P CB -0.115 31.576 31.700 -0.014 0.000 0.788 43 V N -0.676 119.190 119.914 -0.081 0.000 2.535 43 V HA -0.118 4.002 4.120 0.000 0.000 0.246 43 V C 2.163 178.118 176.094 -0.233 0.000 1.045 43 V CA 1.420 63.614 62.300 -0.177 0.000 1.058 43 V CB -0.981 30.690 31.823 -0.254 0.000 0.689 43 V HN 0.119 nan 8.190 nan 0.000 0.461 44 K N 0.624 120.924 120.400 -0.166 0.000 2.211 44 K HA -0.150 4.170 4.320 0.000 0.000 0.204 44 K C 1.927 178.481 176.600 -0.076 0.000 1.047 44 K CA 1.257 57.474 56.287 -0.118 0.000 0.935 44 K CB -0.238 32.260 32.500 -0.003 0.000 0.728 44 K HN 0.507 nan 8.250 nan 0.000 0.452 45 N N 0.675 119.339 118.700 -0.061 0.000 2.092 45 N HA -0.125 4.615 4.740 0.000 0.000 0.189 45 N C 2.049 177.532 175.510 -0.045 0.000 1.040 45 N CA 1.740 54.767 53.050 -0.037 0.000 0.845 45 N CB -0.356 38.117 38.487 -0.024 0.000 1.017 45 N HN 0.070 nan 8.380 nan 0.000 0.426 46 V N 0.104 119.982 119.914 -0.061 0.000 2.688 46 V HA -0.137 3.983 4.120 0.000 0.000 0.256 46 V C 2.296 178.360 176.094 -0.050 0.000 1.084 46 V CA 1.275 63.545 62.300 -0.049 0.000 1.103 46 V CB -0.995 30.793 31.823 -0.058 0.000 0.688 46 V HN 0.137 nan 8.190 nan 0.000 0.480 47 L N 0.436 121.611 121.223 -0.080 0.000 2.044 47 L HA 0.023 4.363 4.340 0.000 0.000 0.205 47 L C 3.028 179.886 176.870 -0.020 0.000 1.075 47 L CA 1.475 56.275 54.840 -0.066 0.000 0.747 47 L CB -0.847 41.140 42.059 -0.120 0.000 0.903 47 L HN 0.381 nan 8.230 nan 0.000 0.435 48 A N -0.176 122.634 122.820 -0.016 0.000 1.917 48 A HA -0.273 4.047 4.320 0.000 0.000 0.219 48 A C 2.161 179.754 177.584 0.016 0.000 1.182 48 A CA 1.938 53.981 52.037 0.010 0.000 0.633 48 A CB -0.530 18.477 19.000 0.011 0.000 0.819 48 A HN 0.456 nan 8.150 nan 0.000 0.448 49 E N -0.539 119.663 120.200 0.004 0.000 2.077 49 E HA -0.151 4.199 4.350 0.000 0.000 0.193 49 E C 2.043 178.652 176.600 0.014 0.000 0.989 49 E CA 1.029 57.435 56.400 0.010 0.000 0.800 49 E CB -0.249 29.453 29.700 0.003 0.000 0.746 49 E HN 0.625 nan 8.360 nan 0.000 0.452 50 L N 0.597 121.824 121.223 0.007 0.000 2.056 50 L HA -0.196 4.144 4.340 0.000 0.000 0.207 50 L C 2.609 179.497 176.870 0.029 0.000 1.078 50 L CA 0.542 55.389 54.840 0.013 0.000 0.749 50 L CB -0.331 41.731 42.059 0.004 0.000 0.901 50 L HN 0.223 nan 8.230 nan 0.000 0.433 51 L N -0.292 120.951 121.223 0.034 0.000 1.971 51 L HA -0.219 4.121 4.340 0.000 0.000 0.215 51 L C 2.427 179.330 176.870 0.055 0.000 1.072 51 L CA 1.828 56.700 54.840 0.053 0.000 0.758 51 L CB -0.738 41.356 42.059 0.059 0.000 0.889 51 L HN -0.072 nan 8.230 nan 0.000 0.433 52 V N 0.188 120.132 119.914 0.050 0.000 2.252 52 V HA -0.363 3.757 4.120 0.000 0.000 0.249 52 V C 2.827 178.950 176.094 0.048 0.000 1.056 52 V CA 1.925 64.257 62.300 0.053 0.000 1.022 52 V CB -1.400 30.454 31.823 0.052 0.000 0.641 52 V HN 0.681 nan 8.190 nan 0.000 0.445 53 A N -0.427 122.416 122.820 0.039 0.000 1.873 53 A HA -0.307 4.013 4.320 0.000 0.000 0.218 53 A C 2.389 180.001 177.584 0.046 0.000 1.193 53 A CA 2.941 54.999 52.037 0.035 0.000 0.629 53 A CB -1.215 17.803 19.000 0.031 0.000 0.826 53 A HN 0.533 nan 8.150 nan 0.000 0.447 54 T N -0.649 113.935 114.554 0.049 0.000 2.708 54 T HA -0.144 4.206 4.350 0.000 0.000 0.266 54 T C 2.235 176.977 174.700 0.071 0.000 1.037 54 T CA 1.596 63.731 62.100 0.058 0.000 1.146 54 T CB -0.456 68.446 68.868 0.056 0.000 0.865 54 T HN 0.493 nan 8.240 nan 0.000 0.435 55 S N 0.666 116.407 115.700 0.067 0.000 2.372 55 S HA -0.104 4.366 4.470 0.000 0.000 0.227 55 S C 1.923 176.561 174.600 0.064 0.000 1.044 55 S CA 1.228 59.469 58.200 0.068 0.000 1.050 55 S CB -0.463 62.775 63.200 0.064 0.000 0.901 55 S HN 0.396 nan 8.310 nan 0.000 0.447 56 L N 0.552 121.806 121.223 0.052 0.000 2.095 56 L HA -0.019 4.321 4.340 0.000 0.000 0.204 56 L C 2.231 179.123 176.870 0.036 0.000 1.080 56 L CA 0.347 55.208 54.840 0.035 0.000 0.759 56 L CB -0.486 41.584 42.059 0.019 0.000 0.914 56 L HN 0.286 nan 8.230 nan 0.000 0.439 57 L N -0.077 121.177 121.223 0.052 0.000 2.051 57 L HA -0.246 4.094 4.340 0.000 0.000 0.214 57 L C 2.633 179.574 176.870 0.119 0.000 1.076 57 L CA 2.058 56.949 54.840 0.083 0.000 0.758 57 L CB -1.959 40.172 42.059 0.121 0.000 0.890 57 L HN 0.284 nan 8.230 nan 0.000 0.433 58 T N 0.038 114.674 114.554 0.136 0.000 2.674 58 T HA -0.163 4.187 4.350 0.000 0.000 0.265 58 T C 1.813 176.632 174.700 0.199 0.000 1.039 58 T CA 1.449 63.688 62.100 0.232 0.000 1.150 58 T CB -0.331 68.651 68.868 0.189 0.000 0.864 58 T HN 0.436 nan 8.240 nan 0.000 0.427 59 A N 1.426 124.305 122.820 0.098 0.000 2.225 59 A HA -0.047 4.273 4.320 0.000 0.000 0.215 59 A C 2.274 179.883 177.584 0.042 0.000 1.164 59 A CA 1.694 53.758 52.037 0.045 0.000 0.710 59 A CB -0.813 18.200 19.000 0.021 0.000 0.780 59 A HN 0.650 nan 8.150 nan 0.000 0.473 60 T N -3.141 111.457 114.554 0.073 0.000 3.023 60 T HA 0.465 4.815 4.350 0.000 0.000 0.253 60 T C 0.339 175.093 174.700 0.090 0.000 1.038 60 T CA -0.240 61.890 62.100 0.049 0.000 0.962 60 T CB -0.138 68.736 68.868 0.010 0.000 1.018 60 T HN 0.181 nan 8.240 nan 0.000 0.521 61 L N 1.852 123.179 121.223 0.175 0.000 2.295 61 L HA 0.456 4.796 4.340 0.000 0.000 0.285 61 L C 0.572 177.614 176.870 0.287 0.000 1.035 61 L CA -0.937 54.044 54.840 0.234 0.000 0.806 61 L CB 1.397 43.606 42.059 0.251 0.000 1.214 61 L HN -0.095 nan 8.230 nan 0.000 0.426 62 K N 4.651 125.157 120.400 0.177 0.000 2.715 62 K HA 0.132 4.452 4.320 0.000 0.000 0.248 62 K C -0.582 176.137 176.600 0.199 0.000 1.276 62 K CA 0.083 56.441 56.287 0.119 0.000 1.209 62 K CB -0.499 32.039 32.500 0.063 0.000 1.509 62 K HN 0.367 nan 8.250 nan 0.000 0.261 63 F N -2.060 117.895 119.950 0.009 0.000 2.876 63 F HA 0.637 5.164 4.527 0.000 0.000 0.358 63 F C -0.942 174.870 175.800 0.019 0.000 1.209 63 F CA -1.618 56.398 58.000 0.027 0.000 1.051 63 F CB 1.214 40.245 39.000 0.053 0.000 1.474 63 F HN -0.113 nan 8.300 nan 0.000 0.521 64 D N -0.305 120.005 120.400 -0.149 0.000 2.419 64 D HA 0.475 5.115 4.640 0.000 0.000 0.219 64 D C -0.364 175.973 176.300 0.062 0.000 1.349 64 D CA 0.514 54.361 54.000 -0.254 0.000 0.964 64 D CB 1.347 42.091 40.800 -0.093 0.000 1.463 64 D HN 1.206 nan 8.370 nan 0.000 0.573 65 G N 3.243 112.081 108.800 0.063 0.000 2.470 65 G HA2 0.048 4.008 3.960 0.000 0.000 0.145 65 G HA3 0.048 4.008 3.960 0.000 0.000 0.145 65 G C -1.505 173.605 174.900 0.349 0.000 1.223 65 G CA -0.532 44.704 45.100 0.227 0.000 1.058 65 G HN 0.374 nan 8.290 nan 0.000 0.469 66 D N -0.118 120.459 120.400 0.296 0.000 2.392 66 D HA 0.792 5.432 4.640 0.000 0.000 0.246 66 D C -0.366 176.029 176.300 0.159 0.000 1.013 66 D CA -0.134 53.998 54.000 0.221 0.000 0.993 66 D CB 2.387 43.249 40.800 0.102 0.000 1.219 66 D HN 0.680 nan 8.370 nan 0.000 0.538 67 I N -0.168 120.467 120.570 0.109 0.000 2.743 67 I HA 0.328 4.498 4.170 0.000 0.000 0.292 67 I C -1.529 174.604 176.117 0.027 0.000 1.343 67 I CA -0.318 60.996 61.300 0.024 0.000 1.038 67 I CB 1.973 39.976 38.000 0.004 0.000 1.311 67 I HN 0.424 nan 8.210 nan 0.000 0.426 68 T N 4.236 118.788 114.554 -0.003 0.000 2.876 68 T HA 0.768 5.118 4.350 0.000 0.000 0.289 68 T C -1.315 173.378 174.700 -0.012 0.000 1.014 68 T CA -0.632 61.470 62.100 0.003 0.000 0.986 68 T CB 1.863 70.730 68.868 -0.001 0.000 1.021 68 T HN 0.332 nan 8.240 nan 0.000 0.458 69 V N 4.559 124.473 119.914 -0.001 0.000 2.531 69 V HA 0.628 4.748 4.120 0.000 0.000 0.301 69 V C -0.584 175.507 176.094 -0.006 0.000 1.034 69 V CA -0.582 61.711 62.300 -0.012 0.000 0.865 69 V CB 1.573 33.395 31.823 -0.001 0.000 0.995 69 V HN 1.093 nan 8.190 nan 0.000 0.424 70 Q N 5.228 125.020 119.800 -0.014 0.000 2.511 70 Q HA 0.693 5.033 4.340 0.000 0.000 0.289 70 Q C -1.940 174.058 176.000 -0.004 0.000 1.021 70 Q CA -0.984 54.816 55.803 -0.006 0.000 0.785 70 Q CB 3.180 31.916 28.738 -0.004 0.000 1.472 70 Q HN 0.496 nan 8.270 nan 0.000 0.411 71 L N 1.652 122.875 121.223 0.000 0.000 2.349 71 L HA 0.472 4.812 4.340 0.000 0.000 0.278 71 L C -0.494 176.384 176.870 0.012 0.000 0.996 71 L CA -0.382 54.461 54.840 0.005 0.000 0.825 71 L CB 2.071 44.125 42.059 -0.008 0.000 1.243 71 L HN 0.710 nan 8.230 nan 0.000 0.412 72 Q N 1.284 121.105 119.800 0.034 0.000 2.385 72 Q HA 0.863 5.203 4.340 0.000 0.000 0.262 72 Q C -0.188 175.830 176.000 0.031 0.000 1.050 72 Q CA -0.588 55.239 55.803 0.039 0.000 0.903 72 Q CB 2.929 31.708 28.738 0.069 0.000 1.325 72 Q HN 0.795 nan 8.270 nan 0.000 0.485 73 G N 0.543 109.360 108.800 0.027 0.000 2.347 73 G HA2 -0.084 3.876 3.960 0.000 0.000 0.341 73 G HA3 -0.084 3.876 3.960 0.000 0.000 0.341 73 G C -1.531 173.370 174.900 0.001 0.000 1.287 73 G CA -0.328 44.776 45.100 0.006 0.000 0.984 73 G HN 0.764 nan 8.290 nan 0.000 0.526 74 D N -0.407 119.988 120.400 -0.009 0.000 2.587 74 D HA 0.477 5.117 4.640 0.000 0.000 0.233 74 D C 1.166 177.461 176.300 -0.008 0.000 1.213 74 D CA 0.563 54.559 54.000 -0.005 0.000 0.827 74 D CB 0.397 41.194 40.800 -0.006 0.000 1.006 74 D HN 0.763 nan 8.370 nan 0.000 0.490 75 G N 1.236 110.030 108.800 -0.010 0.000 2.621 75 G HA2 0.270 4.230 3.960 0.000 0.000 0.271 75 G HA3 0.270 4.230 3.960 0.000 0.000 0.271 75 G C -1.161 173.736 174.900 -0.004 0.000 1.236 75 G CA -1.281 43.813 45.100 -0.010 0.000 0.958 75 G HN -0.057 nan 8.290 nan 0.000 0.512 76 P HA -0.131 nan 4.420 nan 0.000 0.218 76 P C 0.805 178.107 177.300 0.004 0.000 1.146 76 P CA 1.229 64.331 63.100 0.003 0.000 0.813 76 P CB 0.180 31.883 31.700 0.004 0.000 0.778 77 M N 1.339 120.937 119.600 -0.003 0.000 2.289 77 M HA 0.152 4.632 4.480 0.000 0.000 0.354 77 M C 1.166 177.462 176.300 -0.006 0.000 1.210 77 M CA -0.597 54.699 55.300 -0.006 0.000 1.174 77 M CB 0.309 32.895 32.600 -0.023 0.000 1.297 77 M HN -0.216 nan 8.290 nan 0.000 0.423 78 N N 3.333 122.034 118.700 0.002 0.000 2.166 78 N HA -0.101 4.639 4.740 0.000 0.000 0.186 78 N C 0.031 175.543 175.510 0.003 0.000 1.019 78 N CA 0.866 53.919 53.050 0.004 0.000 0.856 78 N CB 0.042 38.535 38.487 0.009 0.000 0.993 78 N HN 0.487 nan 8.380 nan 0.000 0.426 79 L N -0.553 120.670 121.223 0.000 0.000 2.422 79 L HA 0.713 5.053 4.340 0.000 0.000 0.264 79 L C -1.736 175.125 176.870 -0.015 0.000 0.984 79 L CA -1.010 53.829 54.840 -0.002 0.000 0.819 79 L CB 2.138 44.201 42.059 0.006 0.000 1.330 79 L HN 0.270 nan 8.230 nan 0.000 0.410 80 A N 3.649 126.459 122.820 -0.017 0.000 2.465 80 A HA 0.780 5.100 4.320 0.000 0.000 0.292 80 A C -1.957 175.618 177.584 -0.014 0.000 1.041 80 A CA -0.384 51.634 52.037 -0.031 0.000 0.718 80 A CB 1.697 20.663 19.000 -0.057 0.000 1.266 80 A HN 1.214 nan 8.150 nan 0.000 0.403 81 V N 4.478 124.390 119.914 -0.004 0.000 2.789 81 V HA 0.538 4.658 4.120 0.000 0.000 0.300 81 V C -1.727 174.384 176.094 0.028 0.000 1.184 81 V CA -0.696 61.610 62.300 0.009 0.000 0.930 81 V CB 1.615 33.445 31.823 0.012 0.000 1.041 81 V HN 0.790 nan 8.190 nan 0.000 0.430 82 I N 5.690 126.278 120.570 0.031 0.000 2.428 82 I HA 0.543 4.713 4.170 0.000 0.000 0.296 82 I C 0.138 176.282 176.117 0.045 0.000 0.985 82 I CA -0.324 61.007 61.300 0.051 0.000 1.260 82 I CB 1.564 39.597 38.000 0.055 0.000 1.389 82 I HN 0.618 nan 8.210 nan 0.000 0.484 83 N N 3.711 122.442 118.700 0.051 0.000 2.342 83 N HA 0.737 5.477 4.740 0.000 0.000 0.293 83 N C -0.220 175.317 175.510 0.045 0.000 1.026 83 N CA -0.345 52.730 53.050 0.041 0.000 0.857 83 N CB 3.036 41.540 38.487 0.028 0.000 1.256 83 N HN 0.898 nan 8.380 nan 0.000 0.484 84 G N 0.819 109.655 108.800 0.059 0.000 2.660 84 G HA2 0.387 4.347 3.960 0.000 0.000 0.290 84 G HA3 0.387 4.347 3.960 0.000 0.000 0.290 84 G C -1.152 173.810 174.900 0.104 0.000 1.432 84 G CA -0.587 44.553 45.100 0.067 0.000 0.807 84 G HN 0.607 nan 8.290 nan 0.000 0.485 85 N N -1.279 117.474 118.700 0.088 0.000 2.989 85 N HA 0.263 5.003 4.740 0.000 0.000 0.338 85 N C 0.925 176.473 175.510 0.063 0.000 1.369 85 N CA -0.607 52.513 53.050 0.117 0.000 0.794 85 N CB 0.461 38.976 38.487 0.046 0.000 1.359 85 N HN 0.463 nan 8.380 nan 0.000 0.609 86 N N -0.912 117.705 118.700 -0.137 0.000 2.521 86 N HA -0.074 4.666 4.740 0.000 0.000 0.188 86 N C -0.550 174.852 175.510 -0.180 0.000 1.146 86 N CA 0.321 53.160 53.050 -0.351 0.000 0.893 86 N CB -0.448 37.509 38.487 -0.883 0.000 0.975 86 N HN 0.395 nan 8.380 nan 0.000 0.451 87 N N 0.879 119.520 118.700 -0.098 0.000 2.276 87 N HA -0.014 4.726 4.740 0.000 0.000 0.212 87 N C -0.252 175.241 175.510 -0.027 0.000 1.127 87 N CA 0.007 53.018 53.050 -0.064 0.000 0.834 87 N CB 0.136 38.592 38.487 -0.052 0.000 1.014 87 N HN 0.166 nan 8.380 nan 0.000 0.491 88 Q N 0.216 120.008 119.800 -0.013 0.000 2.457 88 Q HA -0.231 4.109 4.340 0.000 0.000 0.283 88 Q C -1.038 174.979 176.000 0.029 0.000 1.234 88 Q CA 0.823 56.637 55.803 0.019 0.000 0.877 88 Q CB -1.620 27.127 28.738 0.016 0.000 1.250 88 Q HN 0.476 nan 8.270 nan 0.000 0.481 89 Q N 0.160 119.971 119.800 0.018 0.000 2.340 89 Q HA 0.551 4.891 4.340 0.000 0.000 0.259 89 Q C -0.163 175.844 176.000 0.012 0.000 0.964 89 Q CA -0.251 55.557 55.803 0.008 0.000 0.900 89 Q CB 1.276 30.002 28.738 -0.020 0.000 1.228 89 Q HN 0.225 nan 8.270 nan 0.000 0.449 90 M N 1.923 121.542 119.600 0.033 0.000 2.662 90 M HA 0.617 5.097 4.480 0.000 0.000 0.310 90 M C -0.503 175.821 176.300 0.041 0.000 1.204 90 M CA -0.546 54.789 55.300 0.058 0.000 0.891 90 M CB 2.413 35.079 32.600 0.110 0.000 1.732 90 M HN 0.612 nan 8.290 nan 0.000 0.467 91 R N -0.454 120.083 120.500 0.063 0.000 2.733 91 R HA 0.792 5.132 4.340 0.000 0.000 0.272 91 R C -1.540 174.860 176.300 0.168 0.000 1.029 91 R CA -0.419 55.758 56.100 0.130 0.000 0.888 91 R CB 2.519 32.759 30.300 -0.099 0.000 1.251 91 R HN 0.941 nan 8.270 nan 0.000 0.464 92 G N 0.482 109.421 108.800 0.232 0.000 2.466 92 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 92 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 92 G C -1.679 173.318 174.900 0.163 0.000 1.460 92 G CA -0.020 45.170 45.100 0.150 0.000 0.791 92 G HN 0.869 nan 8.290 nan 0.000 0.505 93 V N -2.110 117.862 119.914 0.096 0.000 3.159 93 V HA 1.020 5.140 4.120 0.000 0.000 0.308 93 V C -0.192 175.920 176.094 0.030 0.000 1.190 93 V CA 0.009 62.352 62.300 0.073 0.000 1.037 93 V CB 1.468 33.319 31.823 0.047 0.000 1.060 93 V HN 2.436 nan 8.190 nan 0.000 0.437 94 A N 2.185 125.031 122.820 0.044 0.000 2.387 94 A HA 1.063 5.383 4.320 0.000 0.000 0.298 94 A C -0.522 177.090 177.584 0.046 0.000 1.165 94 A CA -0.946 51.078 52.037 -0.021 0.000 0.814 94 A CB 1.940 20.806 19.000 -0.224 0.000 1.357 94 A HN 1.021 nan 8.150 nan 0.000 0.443 95 R N -0.044 120.471 120.500 0.026 0.000 2.797 95 R HA 0.462 4.802 4.340 0.000 0.000 0.274 95 R C -1.868 174.452 176.300 0.034 0.000 1.652 95 R CA -0.240 55.882 56.100 0.036 0.000 1.175 95 R CB 0.757 31.068 30.300 0.019 0.000 1.283 95 R HN 0.512 nan 8.270 nan 0.000 0.513 96 V N 4.526 124.475 119.914 0.058 0.000 2.481 96 V HA 0.344 4.464 4.120 0.000 0.000 0.286 96 V C 0.875 176.992 176.094 0.038 0.000 1.042 96 V CA -0.314 62.016 62.300 0.049 0.000 0.928 96 V CB 1.722 33.590 31.823 0.075 0.000 0.986 96 V HN 0.738 nan 8.190 nan 0.000 0.462 97 Q N 2.656 122.472 119.800 0.027 0.000 2.113 97 Q HA 0.518 4.858 4.340 0.000 0.000 0.225 97 Q C 0.413 176.424 176.000 0.019 0.000 0.786 97 Q CA 0.244 56.060 55.803 0.022 0.000 0.989 97 Q CB 1.354 30.103 28.738 0.017 0.000 1.174 97 Q HN 0.788 nan 8.270 nan 0.000 0.470 98 G N 0.473 109.284 108.800 0.019 0.000 2.976 98 G HA2 0.345 4.305 3.960 0.000 0.000 0.276 98 G HA3 0.345 4.305 3.960 0.000 0.000 0.276 98 G C -1.547 173.362 174.900 0.016 0.000 1.207 98 G CA -0.731 44.378 45.100 0.015 0.000 0.803 98 G HN 0.025 nan 8.290 nan 0.000 0.572 99 E N -0.084 120.123 120.200 0.012 0.000 2.366 99 E HA 0.388 4.738 4.350 0.000 0.000 0.266 99 E C -0.486 176.121 176.600 0.011 0.000 1.015 99 E CA 0.181 56.588 56.400 0.012 0.000 0.906 99 E CB 0.449 30.154 29.700 0.008 0.000 0.979 99 E HN 0.252 nan 8.360 nan 0.000 0.443 100 I N 7.224 127.802 120.570 0.013 0.000 2.495 100 I HA 0.214 4.384 4.170 0.000 0.000 0.277 100 I C -2.019 174.104 176.117 0.009 0.000 1.045 100 I CA -2.261 59.046 61.300 0.011 0.000 1.135 100 I CB 1.551 39.560 38.000 0.016 0.000 1.241 100 I HN 0.403 nan 8.210 nan 0.000 0.469 101 P HA -0.066 nan 4.420 nan 0.000 0.250 101 P C 0.920 178.223 177.300 0.005 0.000 1.161 101 P CA 0.486 63.589 63.100 0.005 0.000 0.863 101 P CB 0.318 32.019 31.700 0.002 0.000 0.827 102 E N 4.724 124.929 120.200 0.008 0.000 2.722 102 E HA -0.391 3.959 4.350 0.000 0.000 0.245 102 E C -0.177 176.427 176.600 0.007 0.000 1.004 102 E CA 2.299 58.704 56.400 0.009 0.000 1.405 102 E CB -0.754 28.951 29.700 0.008 0.000 1.325 102 E HN 0.568 nan 8.360 nan 0.000 0.479 103 N N 0.653 119.356 118.700 0.004 0.000 3.194 103 N HA 0.426 5.166 4.740 0.000 0.000 0.271 103 N C -1.377 174.133 175.510 0.000 0.000 1.308 103 N CA -0.102 52.950 53.050 0.003 0.000 1.042 103 N CB 1.285 39.774 38.487 0.003 0.000 1.310 103 N HN 0.364 nan 8.380 nan 0.000 0.502 104 A N 1.089 123.908 122.820 -0.001 0.000 2.366 104 A HA 0.155 4.475 4.320 0.000 0.000 0.272 104 A C 0.011 177.591 177.584 -0.007 0.000 1.135 104 A CA -0.396 51.639 52.037 -0.005 0.000 0.804 104 A CB 0.562 19.558 19.000 -0.006 0.000 1.064 104 A HN 0.475 nan 8.150 nan 0.000 0.499 105 D N 1.593 121.989 120.400 -0.007 0.000 2.354 105 D HA 0.137 4.777 4.640 0.000 0.000 0.247 105 D C 1.027 177.319 176.300 -0.013 0.000 1.138 105 D CA -0.449 53.546 54.000 -0.008 0.000 0.958 105 D CB 0.588 41.383 40.800 -0.007 0.000 1.144 105 D HN 0.318 nan 8.370 nan 0.000 0.458 106 L N 1.716 122.931 121.223 -0.013 0.000 2.023 106 L HA -0.114 4.226 4.340 0.000 0.000 0.205 106 L C 1.895 178.752 176.870 -0.021 0.000 1.073 106 L CA 1.014 55.843 54.840 -0.017 0.000 0.745 106 L CB -0.322 41.729 42.059 -0.014 0.000 0.900 106 L HN 0.399 nan 8.230 nan 0.000 0.435 107 K N -0.200 120.187 120.400 -0.021 0.000 2.089 107 K HA -0.183 4.137 4.320 0.000 0.000 0.210 107 K C 1.911 178.497 176.600 -0.024 0.000 1.048 107 K CA 2.093 58.364 56.287 -0.027 0.000 0.926 107 K CB -1.167 31.318 32.500 -0.025 0.000 0.714 107 K HN 0.418 nan 8.250 nan 0.000 0.448 108 T N 2.268 116.811 114.554 -0.018 0.000 2.643 108 T HA -0.082 4.268 4.350 0.000 0.000 0.264 108 T C 2.148 176.838 174.700 -0.016 0.000 1.045 108 T CA 1.105 63.196 62.100 -0.016 0.000 1.155 108 T CB -0.426 68.436 68.868 -0.011 0.000 0.863 108 T HN 0.076 nan 8.240 nan 0.000 0.420 109 L N 0.514 121.727 121.223 -0.018 0.000 2.197 109 L HA -0.075 4.265 4.340 0.000 0.000 0.215 109 L C 0.739 177.596 176.870 -0.022 0.000 1.095 109 L CA 0.822 55.650 54.840 -0.020 0.000 0.764 109 L CB -0.405 41.638 42.059 -0.026 0.000 0.897 109 L HN 0.122 nan 8.230 nan 0.000 0.436 110 V N -2.022 117.878 119.914 -0.024 0.000 3.113 110 V HA 0.549 4.669 4.120 0.000 0.000 0.316 110 V C 0.853 176.930 176.094 -0.028 0.000 1.125 110 V CA -0.477 61.808 62.300 -0.024 0.000 1.026 110 V CB 1.507 33.314 31.823 -0.027 0.000 1.080 110 V HN 0.131 nan 8.190 nan 0.000 0.444 111 G N 0.181 108.965 108.800 -0.027 0.000 2.529 111 G HA2 0.037 3.997 3.960 0.000 0.000 0.234 111 G HA3 0.037 3.997 3.960 0.000 0.000 0.234 111 G C 0.530 175.393 174.900 -0.061 0.000 1.527 111 G CA -0.106 44.974 45.100 -0.034 0.000 1.062 111 G HN 0.674 nan 8.290 nan 0.000 0.558 112 N N 0.632 119.287 118.700 -0.075 0.000 2.336 112 N HA 0.047 4.787 4.740 0.000 0.000 0.189 112 N C 1.520 176.898 175.510 -0.221 0.000 1.113 112 N CA 0.451 53.423 53.050 -0.131 0.000 0.858 112 N CB 0.172 38.591 38.487 -0.112 0.000 0.970 112 N HN 0.491 nan 8.380 nan 0.000 0.471 113 G N 0.236 108.959 108.800 -0.128 0.000 2.518 113 G HA2 -0.071 3.889 3.960 0.000 0.000 0.467 113 G HA3 -0.071 3.889 3.960 0.000 0.000 0.467 113 G C -0.262 174.497 174.900 -0.235 0.000 1.268 113 G CA 0.339 45.381 45.100 -0.096 0.000 1.268 113 G HN 0.155 nan 8.290 nan 0.000 0.728 114 Y N -2.713 117.575 120.300 -0.021 0.000 2.968 114 Y HA 0.565 5.115 4.550 0.000 0.000 0.316 114 Y C 0.257 176.133 175.900 -0.040 0.000 1.359 114 Y CA -0.920 57.163 58.100 -0.028 0.000 1.107 114 Y CB 1.237 39.678 38.460 -0.031 0.000 1.374 114 Y HN 0.363 nan 8.280 nan 0.000 0.621 115 V N 1.239 121.241 119.914 0.146 0.000 2.540 115 V HA 0.571 4.691 4.120 0.000 0.000 0.302 115 V C -0.913 175.164 176.094 -0.028 0.000 1.035 115 V CA -0.921 61.396 62.300 0.028 0.000 0.873 115 V CB 1.273 33.081 31.823 -0.025 0.000 0.992 115 V HN 0.406 nan 8.190 nan 0.000 0.428 116 V N 5.699 125.588 119.914 -0.042 0.000 2.459 116 V HA 0.527 4.647 4.120 0.000 0.000 0.295 116 V C -0.250 175.788 176.094 -0.092 0.000 1.029 116 V CA -0.357 61.892 62.300 -0.083 0.000 0.874 116 V CB 1.819 33.606 31.823 -0.061 0.000 0.985 116 V HN 0.744 nan 8.190 nan 0.000 0.438 117 I N 4.428 124.918 120.570 -0.134 0.000 2.382 117 I HA 0.419 4.589 4.170 0.000 0.000 0.285 117 I C 0.036 176.095 176.117 -0.097 0.000 1.007 117 I CA -0.119 61.110 61.300 -0.118 0.000 1.142 117 I CB 1.880 39.776 38.000 -0.174 0.000 1.289 117 I HN 0.674 nan 8.210 nan 0.000 0.453 118 T N 6.737 121.249 114.554 -0.071 0.000 2.824 118 T HA 0.727 5.077 4.350 0.000 0.000 0.282 118 T C -0.732 173.926 174.700 -0.069 0.000 0.993 118 T CA -0.458 61.606 62.100 -0.060 0.000 0.967 118 T CB 1.001 69.838 68.868 -0.051 0.000 0.960 118 T HN 0.349 nan 8.240 nan 0.000 0.441 119 I N 3.785 124.311 120.570 -0.072 0.000 2.433 119 I HA 0.430 4.600 4.170 0.000 0.000 0.292 119 I C 0.286 176.360 176.117 -0.071 0.000 1.001 119 I CA -0.886 60.340 61.300 -0.124 0.000 1.119 119 I CB 2.308 40.161 38.000 -0.243 0.000 1.289 119 I HN 0.745 nan 8.210 nan 0.000 0.438 120 T N 5.949 120.481 114.554 -0.037 0.000 3.241 120 T HA 0.402 4.752 4.350 0.000 0.000 0.387 120 T C -2.665 172.075 174.700 0.066 0.000 1.451 120 T CA -1.898 60.201 62.100 -0.001 0.000 1.363 120 T CB 0.500 69.364 68.868 -0.006 0.000 1.074 120 T HN 0.276 nan 8.240 nan 0.000 0.598 121 P HA 0.141 nan 4.420 nan 0.000 0.275 121 P C 1.353 178.722 177.300 0.115 0.000 1.276 121 P CA 0.089 63.305 63.100 0.193 0.000 0.782 121 P CB 1.086 32.908 31.700 0.203 0.000 0.851 122 S N 2.792 118.555 115.700 0.105 0.000 2.767 122 S HA -0.334 4.136 4.470 0.000 0.000 0.360 122 S C 0.668 175.291 174.600 0.039 0.000 1.411 122 S CA 1.961 60.196 58.200 0.059 0.000 1.088 122 S CB -1.284 61.946 63.200 0.050 0.000 1.265 122 S HN 0.657 nan 8.310 nan 0.000 0.448 123 E N 1.492 121.718 120.200 0.043 0.000 2.642 123 E HA 0.505 4.855 4.350 0.000 0.000 0.284 123 E C -0.207 176.407 176.600 0.024 0.000 1.039 123 E CA 0.144 56.559 56.400 0.025 0.000 0.777 123 E CB 0.770 30.482 29.700 0.021 0.000 1.473 123 E HN 0.842 nan 8.360 nan 0.000 0.388 124 G N 2.861 111.663 108.800 0.004 0.000 2.341 124 G HA2 -0.017 3.943 3.960 0.000 0.000 0.293 124 G HA3 -0.017 3.943 3.960 0.000 0.000 0.293 124 G C -0.831 174.027 174.900 -0.070 0.000 1.298 124 G CA -0.470 44.621 45.100 -0.014 0.000 0.868 124 G HN 0.451 nan 8.290 nan 0.000 0.540 125 E N -0.107 120.015 120.200 -0.131 0.000 2.410 125 E HA 0.508 4.858 4.350 0.000 0.000 0.255 125 E C -0.344 176.022 176.600 -0.389 0.000 1.194 125 E CA -0.185 56.060 56.400 -0.258 0.000 0.955 125 E CB 0.710 30.207 29.700 -0.337 0.000 0.988 125 E HN 0.410 nan 8.360 nan 0.000 0.461 126 R N 0.316 120.549 120.500 -0.445 0.000 2.856 126 R HA 0.413 4.753 4.340 0.000 0.000 0.258 126 R C -0.898 175.054 176.300 -0.580 0.000 1.066 126 R CA -0.878 55.005 56.100 -0.363 0.000 1.045 126 R CB 0.529 30.717 30.300 -0.186 0.000 1.178 126 R HN 0.622 nan 8.270 nan 0.000 0.499 127 Y N 0.032 120.282 120.300 -0.084 0.000 2.346 127 Y HA 0.240 4.790 4.550 -0.000 0.000 0.332 127 Y C 0.086 175.930 175.900 -0.093 0.000 0.985 127 Y CA -0.844 57.205 58.100 -0.085 0.000 1.112 127 Y CB 2.380 40.781 38.460 -0.098 0.000 1.170 127 Y HN 0.332 nan 8.280 nan 0.000 0.447 128 Q N 1.911 121.746 119.800 0.059 0.000 2.256 128 Q HA 0.720 5.060 4.340 0.000 0.000 0.257 128 Q C -0.612 175.376 176.000 -0.020 0.000 0.936 128 Q CA -0.585 55.211 55.803 -0.011 0.000 0.903 128 Q CB 1.859 30.574 28.738 -0.039 0.000 1.263 128 Q HN 0.844 nan 8.270 nan 0.000 0.440 129 G N 1.779 110.521 108.800 -0.097 0.000 2.702 129 G HA2 0.557 4.517 3.960 0.000 0.000 0.295 129 G HA3 0.557 4.517 3.960 0.000 0.000 0.295 129 G C -1.537 173.211 174.900 -0.253 0.000 1.446 129 G CA -0.405 44.582 45.100 -0.188 0.000 0.983 129 G HN 0.482 nan 8.290 nan 0.000 0.520 130 V N 3.163 122.968 119.914 -0.181 0.000 2.326 130 V HA 0.482 4.602 4.120 0.000 0.000 0.281 130 V C -0.178 175.872 176.094 -0.073 0.000 1.015 130 V CA -0.857 61.338 62.300 -0.175 0.000 0.823 130 V CB 1.299 32.980 31.823 -0.237 0.000 1.009 130 V HN 0.577 nan 8.190 nan 0.000 0.436 131 V N 5.394 125.265 119.914 -0.072 0.000 2.417 131 V HA 0.864 4.984 4.120 0.000 0.000 0.291 131 V C 0.727 176.966 176.094 0.243 0.000 1.024 131 V CA 0.038 62.389 62.300 0.086 0.000 0.861 131 V CB 1.544 33.310 31.823 -0.095 0.000 0.985 131 V HN 0.877 nan 8.190 nan 0.000 0.436 132 G N 5.258 114.238 108.800 0.301 0.000 2.606 132 G HA2 0.441 4.401 3.960 0.000 0.000 0.252 132 G HA3 0.441 4.401 3.960 0.000 0.000 0.252 132 G C -0.189 174.721 174.900 0.017 0.000 1.206 132 G CA -0.754 44.422 45.100 0.126 0.000 0.861 132 G HN 0.923 nan 8.290 nan 0.000 0.561 133 L N 1.378 122.553 121.223 -0.080 0.000 2.783 133 L HA 0.263 4.603 4.340 0.000 0.000 0.235 133 L C 0.971 177.816 176.870 -0.043 0.000 1.260 133 L CA -0.552 54.260 54.840 -0.048 0.000 1.184 133 L CB 0.247 42.269 42.059 -0.062 0.000 1.472 133 L HN 0.409 nan 8.230 nan 0.000 0.426 134 E N 1.612 121.802 120.200 -0.016 0.000 2.001 134 E HA -0.014 4.336 4.350 0.000 0.000 0.193 134 E C 1.455 178.055 176.600 -0.001 0.000 0.994 134 E CA 0.855 57.250 56.400 -0.008 0.000 0.815 134 E CB -0.418 29.289 29.700 0.011 0.000 0.770 134 E HN 0.514 nan 8.360 nan 0.000 0.453 135 G N 1.915 110.723 108.800 0.013 0.000 2.750 135 G HA2 0.041 4.001 3.960 0.000 0.000 0.250 135 G HA3 0.041 4.001 3.960 0.000 0.000 0.250 135 G C 0.016 174.920 174.900 0.007 0.000 1.230 135 G CA 0.462 45.571 45.100 0.015 0.000 0.883 135 G HN 0.244 nan 8.290 nan 0.000 0.573 136 D N -2.477 117.928 120.400 0.009 0.000 2.433 136 D HA 0.186 4.826 4.640 0.000 0.000 0.211 136 D C 0.538 176.841 176.300 0.006 0.000 1.114 136 D CA -0.043 53.959 54.000 0.004 0.000 0.837 136 D CB 0.567 41.370 40.800 0.005 0.000 0.984 136 D HN 0.208 nan 8.370 nan 0.000 0.505 137 T N 0.563 115.123 114.554 0.010 0.000 2.912 137 T HA 0.226 4.576 4.350 0.000 0.000 0.299 137 T C 0.615 175.322 174.700 0.012 0.000 1.052 137 T CA -0.699 61.407 62.100 0.010 0.000 0.996 137 T CB 2.299 71.174 68.868 0.012 0.000 1.070 137 T HN -0.045 nan 8.240 nan 0.000 0.465 138 L N 3.480 124.708 121.223 0.009 0.000 2.042 138 L HA 0.059 4.399 4.340 0.000 0.000 0.210 138 L C 2.446 179.328 176.870 0.019 0.000 1.076 138 L CA 2.491 57.338 54.840 0.013 0.000 0.749 138 L CB -0.917 41.146 42.059 0.007 0.000 0.893 138 L HN 0.805 nan 8.230 nan 0.000 0.432 139 A N -0.388 122.437 122.820 0.008 0.000 1.978 139 A HA -0.085 4.235 4.320 0.000 0.000 0.220 139 A C 2.437 180.021 177.584 -0.001 0.000 1.170 139 A CA 1.897 53.928 52.037 -0.009 0.000 0.636 139 A CB -1.109 17.869 19.000 -0.036 0.000 0.810 139 A HN 0.648 nan 8.150 nan 0.000 0.448 140 A N 0.331 123.158 122.820 0.011 0.000 1.840 140 A HA -0.141 4.180 4.320 0.000 0.000 0.214 140 A C 1.786 179.404 177.584 0.056 0.000 1.198 140 A CA 1.488 53.539 52.037 0.024 0.000 0.608 140 A CB -0.648 18.365 19.000 0.022 0.000 0.839 140 A HN 0.541 nan 8.150 nan 0.000 0.443 141 D N 0.297 120.730 120.400 0.056 0.000 2.116 141 D HA -0.199 4.441 4.640 0.000 0.000 0.193 141 D C 1.997 178.382 176.300 0.140 0.000 0.998 141 D CA 1.509 55.558 54.000 0.081 0.000 0.836 141 D CB -0.367 40.466 40.800 0.057 0.000 0.951 141 D HN 0.424 nan 8.370 nan 0.000 0.449 142 L N 1.122 122.429 121.223 0.139 0.000 1.989 142 L HA -0.221 4.119 4.340 0.000 0.000 0.211 142 L C 2.590 179.688 176.870 0.380 0.000 1.071 142 L CA 1.419 56.411 54.840 0.253 0.000 0.749 142 L CB -0.508 41.663 42.059 0.187 0.000 0.890 142 L HN 0.035 nan 8.230 nan 0.000 0.431 143 E N -0.191 120.135 120.200 0.209 0.000 2.065 143 E HA -0.325 4.025 4.350 0.000 0.000 0.201 143 E C 1.813 178.548 176.600 0.225 0.000 1.016 143 E CA 1.759 58.269 56.400 0.182 0.000 0.818 143 E CB -0.458 29.276 29.700 0.058 0.000 0.749 143 E HN 0.582 nan 8.360 nan 0.000 0.453 144 D N 0.372 120.870 120.400 0.162 0.000 2.097 144 D HA -0.214 4.426 4.640 0.000 0.000 0.195 144 D C 2.042 178.408 176.300 0.111 0.000 0.989 144 D CA 0.999 55.067 54.000 0.113 0.000 0.827 144 D CB -0.235 40.617 40.800 0.087 0.000 0.966 144 D HN 0.208 nan 8.370 nan 0.000 0.456 145 Y N 0.692 121.015 120.300 0.038 0.000 2.030 145 Y HA -0.316 4.234 4.550 0.000 0.000 0.272 145 Y C 2.242 178.070 175.900 -0.120 0.000 1.185 145 Y CA 2.251 60.313 58.100 -0.063 0.000 1.120 145 Y CB -1.001 37.384 38.460 -0.126 0.000 0.955 145 Y HN -0.075 nan 8.280 nan 0.000 0.495 146 F N -0.977 118.995 119.950 0.035 0.000 2.250 146 F HA -0.290 4.237 4.527 -0.000 0.000 0.301 146 F C 2.380 178.101 175.800 -0.132 0.000 1.077 146 F CA 1.499 59.460 58.000 -0.065 0.000 1.348 146 F CB -0.439 38.590 39.000 0.050 0.000 1.040 146 F HN 0.227 nan 8.300 nan 0.000 0.509 147 M N 0.245 119.884 119.600 0.065 0.000 2.066 147 M HA -0.158 4.322 4.480 0.000 0.000 0.259 147 M C 2.148 178.387 176.300 -0.100 0.000 1.074 147 M CA 1.736 57.031 55.300 -0.009 0.000 1.114 147 M CB -0.546 32.056 32.600 0.004 0.000 1.306 147 M HN -0.142 nan 8.290 nan 0.000 0.411 148 R N -1.201 119.206 120.500 -0.156 0.000 2.104 148 R HA 0.038 4.378 4.340 0.000 0.000 0.208 148 R C 2.251 178.373 176.300 -0.296 0.000 1.168 148 R CA 1.570 57.558 56.100 -0.187 0.000 0.950 148 R CB -1.842 28.362 30.300 -0.161 0.000 0.778 148 R HN 0.357 nan 8.270 nan 0.000 0.482 149 S N 0.727 116.124 115.700 -0.505 0.000 2.528 149 S HA -0.099 4.372 4.470 0.000 0.000 0.244 149 S C 1.098 175.385 174.600 -0.522 0.000 0.982 149 S CA 1.100 58.962 58.200 -0.563 0.000 0.953 149 S CB 0.014 62.747 63.200 -0.779 0.000 0.754 149 S HN 0.238 nan 8.310 nan 0.000 0.529 150 E N -0.019 119.888 120.200 -0.488 0.000 2.399 150 E HA 0.128 4.478 4.350 0.000 0.000 0.206 150 E C 0.326 176.859 176.600 -0.111 0.000 0.812 150 E CA 0.343 56.578 56.400 -0.274 0.000 1.138 150 E CB 0.138 29.667 29.700 -0.284 0.000 1.140 150 E HN 0.571 nan 8.360 nan 0.000 0.536 151 E N 0.184 120.324 120.200 -0.099 0.000 2.957 151 E HA -0.203 4.147 4.350 0.000 0.000 0.287 151 E C -0.093 176.483 176.600 -0.040 0.000 0.976 151 E CA 0.265 56.625 56.400 -0.067 0.000 0.907 151 E CB -1.829 27.828 29.700 -0.071 0.000 1.456 151 E HN 0.115 nan 8.360 nan 0.000 0.421 152 L N 0.771 122.001 121.223 0.011 0.000 2.372 152 L HA 0.424 4.764 4.340 0.000 0.000 0.273 152 L C -2.592 174.275 176.870 -0.006 0.000 0.989 152 L CA -2.135 52.712 54.840 0.010 0.000 0.841 152 L CB 1.401 43.511 42.059 0.085 0.000 1.225 152 L HN -0.274 nan 8.230 nan 0.000 0.414 153 P HA 0.218 nan 4.420 nan 0.000 0.271 153 P C -1.237 175.986 177.300 -0.129 0.000 1.220 153 P CA 0.129 63.107 63.100 -0.204 0.000 0.768 153 P CB 0.958 32.333 31.700 -0.541 0.000 0.848 154 T N 4.109 118.690 114.554 0.044 0.000 3.032 154 T HA 0.419 4.769 4.350 0.000 0.000 0.312 154 T C -0.680 174.057 174.700 0.062 0.000 1.078 154 T CA -0.850 61.276 62.100 0.043 0.000 1.028 154 T CB 1.227 69.949 68.868 -0.243 0.000 1.091 154 T HN 0.177 nan 8.240 nan 0.000 0.457 155 R N 2.537 123.055 120.500 0.031 0.000 2.562 155 R HA 0.589 4.929 4.340 0.000 0.000 0.298 155 R C -0.991 175.000 176.300 -0.514 0.000 0.961 155 R CA -0.780 55.172 56.100 -0.246 0.000 0.881 155 R CB 2.064 32.208 30.300 -0.261 0.000 1.159 155 R HN 0.534 nan 8.270 nan 0.000 0.450 156 L N 3.459 124.334 121.223 -0.581 0.000 2.296 156 L HA 0.519 4.859 4.340 0.000 0.000 0.286 156 L C -0.610 175.778 176.870 -0.802 0.000 1.023 156 L CA -0.596 53.933 54.840 -0.519 0.000 0.812 156 L CB 0.806 42.733 42.059 -0.221 0.000 1.223 156 L HN 0.425 nan 8.230 nan 0.000 0.421 157 F N 4.315 124.286 119.950 0.035 0.000 2.325 157 F HA 0.482 5.009 4.527 -0.000 0.000 0.369 157 F C 0.142 175.964 175.800 0.037 0.000 1.095 157 F CA -0.457 57.562 58.000 0.032 0.000 1.082 157 F CB 0.986 40.006 39.000 0.033 0.000 1.289 157 F HN 0.227 nan 8.300 nan 0.000 0.462 158 I N 4.824 125.467 120.570 0.121 0.000 2.354 158 I HA 0.427 4.597 4.170 0.000 0.000 0.286 158 I C -0.335 175.836 176.117 0.090 0.000 1.007 158 I CA -0.792 60.565 61.300 0.094 0.000 1.167 158 I CB 0.938 38.968 38.000 0.049 0.000 1.320 158 I HN 0.443 nan 8.210 nan 0.000 0.458 159 R N 4.163 124.716 120.500 0.088 0.000 2.407 159 R HA 0.565 4.905 4.340 0.000 0.000 0.303 159 R C -0.300 176.029 176.300 0.049 0.000 0.981 159 R CA -0.560 55.578 56.100 0.064 0.000 0.905 159 R CB 1.875 32.210 30.300 0.058 0.000 1.099 159 R HN 0.653 nan 8.270 nan 0.000 0.459 160 T N -1.160 113.416 114.554 0.037 0.000 2.841 160 T HA 0.797 5.147 4.350 0.000 0.000 0.283 160 T C 0.219 174.934 174.700 0.024 0.000 1.000 160 T CA -0.611 61.507 62.100 0.030 0.000 0.977 160 T CB 2.263 71.144 68.868 0.023 0.000 0.979 160 T HN 0.763 nan 8.240 nan 0.000 0.446 161 G N 1.519 110.334 108.800 0.024 0.000 2.435 161 G HA2 0.522 4.482 3.960 0.000 0.000 0.296 161 G HA3 0.522 4.482 3.960 0.000 0.000 0.296 161 G C -2.269 172.643 174.900 0.020 0.000 1.240 161 G CA -0.818 44.294 45.100 0.020 0.000 0.872 161 G HN 0.683 nan 8.290 nan 0.000 0.480 162 D N -0.170 120.241 120.400 0.018 0.000 2.502 162 D HA 0.567 5.207 4.640 0.000 0.000 0.249 162 D C -0.577 175.733 176.300 0.017 0.000 1.092 162 D CA -0.079 53.931 54.000 0.017 0.000 0.839 162 D CB 2.241 43.051 40.800 0.015 0.000 1.264 162 D HN 0.266 nan 8.370 nan 0.000 0.511 163 V N 3.039 122.964 119.914 0.018 0.000 2.376 163 V HA 0.286 4.406 4.120 0.000 0.000 0.287 163 V C -0.546 175.558 176.094 0.016 0.000 1.015 163 V CA -0.814 61.496 62.300 0.017 0.000 0.834 163 V CB 1.380 33.215 31.823 0.021 0.000 1.001 163 V HN 0.617 nan 8.190 nan 0.000 0.428 164 D N 4.279 124.687 120.400 0.014 0.000 2.767 164 D HA -0.153 4.487 4.640 0.000 0.000 0.239 164 D C 1.364 177.671 176.300 0.012 0.000 1.103 164 D CA 1.657 55.665 54.000 0.013 0.000 0.710 164 D CB -1.194 39.615 40.800 0.014 0.000 1.084 164 D HN 1.257 nan 8.370 nan 0.000 0.435 165 G N -0.376 108.431 108.800 0.012 0.000 2.623 165 G HA2 -0.437 3.523 3.960 0.000 0.000 0.241 165 G HA3 -0.437 3.523 3.960 0.000 0.000 0.241 165 G C 0.489 175.396 174.900 0.013 0.000 1.114 165 G CA 1.111 46.218 45.100 0.011 0.000 0.682 165 G HN 0.520 nan 8.290 nan 0.000 0.524 166 K N 2.756 123.164 120.400 0.013 0.000 2.368 166 K HA 0.349 4.669 4.320 0.000 0.000 0.282 166 K C -2.000 174.610 176.600 0.017 0.000 1.035 166 K CA -1.101 55.194 56.287 0.014 0.000 0.973 166 K CB 0.945 33.453 32.500 0.013 0.000 0.957 166 K HN 0.260 nan 8.250 nan 0.000 0.474 167 P HA 0.017 nan 4.420 nan 0.000 0.270 167 P C -1.149 176.165 177.300 0.023 0.000 1.223 167 P CA -0.142 62.971 63.100 0.021 0.000 0.785 167 P CB 0.912 32.627 31.700 0.025 0.000 0.923 168 A N 0.645 123.480 122.820 0.025 0.000 2.589 168 A HA 0.731 5.051 4.320 0.000 0.000 0.296 168 A C -1.580 176.024 177.584 0.033 0.000 1.062 168 A CA -0.314 51.741 52.037 0.030 0.000 0.686 168 A CB 1.428 20.445 19.000 0.028 0.000 1.282 168 A HN 0.644 nan 8.150 nan 0.000 0.404 169 A N 0.347 123.191 122.820 0.040 0.000 2.547 169 A HA 0.958 5.278 4.320 0.000 0.000 0.297 169 A C -0.146 177.472 177.584 0.056 0.000 1.056 169 A CA 0.074 52.138 52.037 0.045 0.000 0.688 169 A CB 1.481 20.506 19.000 0.042 0.000 1.282 169 A HN 2.449 nan 8.150 nan 0.000 0.400 170 G N -0.768 108.070 108.800 0.063 0.000 2.727 170 G HA2 0.955 4.915 3.960 0.000 0.000 0.289 170 G HA3 0.955 4.915 3.960 0.000 0.000 0.289 170 G C -0.331 174.624 174.900 0.093 0.000 1.418 170 G CA -0.207 44.941 45.100 0.079 0.000 0.818 170 G HN 1.985 nan 8.290 nan 0.000 0.486 171 G N -1.352 107.517 108.800 0.115 0.000 2.466 171 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 171 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 171 G C -1.472 173.535 174.900 0.179 0.000 1.460 171 G CA -0.701 44.483 45.100 0.140 0.000 0.791 171 G HN 0.614 nan 8.290 nan 0.000 0.505 172 M N 0.309 120.051 119.600 0.236 0.000 2.572 172 M HA 0.714 5.194 4.480 0.000 0.000 0.299 172 M C -1.235 175.233 176.300 0.280 0.000 1.205 172 M CA -0.860 54.630 55.300 0.316 0.000 0.876 172 M CB 2.939 35.791 32.600 0.421 0.000 1.728 172 M HN 0.538 nan 8.290 nan 0.000 0.458 173 L N 2.802 124.178 121.223 0.254 0.000 2.409 173 L HA 0.793 5.133 4.340 0.000 0.000 0.262 173 L C -2.146 174.841 176.870 0.194 0.000 0.992 173 L CA -0.610 54.307 54.840 0.128 0.000 0.817 173 L CB 2.111 44.181 42.059 0.018 0.000 1.350 173 L HN 0.719 nan 8.230 nan 0.000 0.411 174 L N 3.710 125.019 121.223 0.143 0.000 2.393 174 L HA 0.678 5.018 4.340 0.000 0.000 0.260 174 L C -1.296 175.711 176.870 0.227 0.000 1.002 174 L CA -0.428 54.515 54.840 0.171 0.000 0.818 174 L CB 2.176 44.235 42.059 0.001 0.000 1.369 174 L HN 0.691 nan 8.230 nan 0.000 0.412 175 Q N 1.158 121.164 119.800 0.344 0.000 2.518 175 Q HA 0.317 4.657 4.340 0.000 0.000 0.254 175 Q C -1.870 174.227 176.000 0.162 0.000 0.962 175 Q CA -0.706 55.247 55.803 0.250 0.000 0.982 175 Q CB 2.078 30.832 28.738 0.026 0.000 1.516 175 Q HN 0.353 nan 8.270 nan 0.000 0.426 176 V N 4.638 124.522 119.914 -0.049 0.000 2.584 176 V HA -0.028 4.092 4.120 0.000 0.000 0.303 176 V C 0.807 176.903 176.094 0.003 0.000 1.035 176 V CA 0.551 62.799 62.300 -0.087 0.000 1.172 176 V CB 0.226 31.901 31.823 -0.247 0.000 0.896 176 V HN 0.805 nan 8.190 nan 0.000 0.486 177 M N 8.466 128.101 119.600 0.058 0.000 2.269 177 M HA 0.174 4.654 4.480 0.000 0.000 0.350 177 M C -1.754 174.562 176.300 0.027 0.000 1.429 177 M CA -1.697 53.640 55.300 0.061 0.000 1.063 177 M CB 0.148 32.807 32.600 0.097 0.000 1.841 177 M HN 0.403 nan 8.290 nan 0.000 0.455 178 P HA 0.021 nan 4.420 nan 0.000 0.267 178 P C 0.028 177.334 177.300 0.010 0.000 1.200 178 P CA 0.235 63.340 63.100 0.008 0.000 0.772 178 P CB 0.263 31.972 31.700 0.014 0.000 0.855 179 A N 2.434 125.255 122.820 0.001 0.000 2.642 179 A HA -0.247 4.073 4.320 0.000 0.000 0.307 179 A C 1.033 178.624 177.584 0.013 0.000 1.512 179 A CA 1.627 53.666 52.037 0.003 0.000 0.861 179 A CB -2.460 16.543 19.000 0.004 0.000 0.991 179 A HN 0.706 nan 8.150 nan 0.000 0.449 180 Q N -1.502 118.309 119.800 0.018 0.000 2.139 180 Q HA 0.235 4.575 4.340 0.000 0.000 0.219 180 Q C 0.646 176.664 176.000 0.030 0.000 0.805 180 Q CA 0.229 56.051 55.803 0.031 0.000 1.024 180 Q CB 0.478 29.245 28.738 0.049 0.000 1.163 180 Q HN 0.857 nan 8.270 nan 0.000 0.485 181 N N 0.397 119.105 118.700 0.013 0.000 2.776 181 N HA -0.195 4.545 4.740 0.000 0.000 0.250 181 N C -0.822 174.697 175.510 0.016 0.000 1.112 181 N CA 0.619 53.674 53.050 0.008 0.000 0.733 181 N CB -0.816 37.679 38.487 0.015 0.000 1.097 181 N HN 0.394 nan 8.380 nan 0.000 0.558 182 A N 0.544 123.372 122.820 0.013 0.000 2.515 182 A HA 0.167 4.487 4.320 0.000 0.000 0.263 182 A C 0.444 178.022 177.584 -0.009 0.000 1.096 182 A CA 0.170 52.226 52.037 0.030 0.000 0.769 182 A CB 0.235 19.252 19.000 0.028 0.000 1.040 182 A HN 0.338 nan 8.150 nan 0.000 0.505 183 Q N 2.178 121.990 119.800 0.020 0.000 2.244 183 Q HA -0.054 4.286 4.340 0.000 0.000 0.276 183 Q C 1.185 177.141 176.000 -0.073 0.000 1.122 183 Q CA 0.221 56.015 55.803 -0.015 0.000 0.920 183 Q CB 0.755 29.508 28.738 0.024 0.000 1.186 183 Q HN 0.939 nan 8.270 nan 0.000 0.393 184 Q N 3.324 123.068 119.800 -0.093 0.000 2.103 184 Q HA -0.280 4.061 4.340 0.000 0.000 0.213 184 Q C 0.505 176.441 176.000 -0.106 0.000 1.008 184 Q CA 2.393 58.128 55.803 -0.113 0.000 0.879 184 Q CB 0.142 28.827 28.738 -0.089 0.000 0.946 184 Q HN 0.639 nan 8.270 nan 0.000 0.413 185 D N 0.256 120.562 120.400 -0.157 0.000 2.454 185 D HA -0.219 4.421 4.640 0.000 0.000 0.229 185 D C 1.396 177.305 176.300 -0.652 0.000 1.176 185 D CA 1.760 55.548 54.000 -0.354 0.000 1.003 185 D CB -0.828 39.831 40.800 -0.236 0.000 1.467 185 D HN 0.389 nan 8.370 nan 0.000 0.537 186 D N 0.237 120.280 120.400 -0.594 0.000 3.048 186 D HA -0.266 4.374 4.640 0.000 0.000 0.192 186 D C 1.861 177.774 176.300 -0.646 0.000 1.125 186 D CA 1.135 54.690 54.000 -0.742 0.000 0.878 186 D CB -1.131 39.023 40.800 -1.078 0.000 0.924 186 D HN 0.291 nan 8.370 nan 0.000 0.496 187 F N 2.086 121.699 119.950 -0.561 0.000 2.011 187 F HA -0.258 4.269 4.527 -0.000 0.000 0.296 187 F C 2.036 177.666 175.800 -0.285 0.000 1.144 187 F CA 2.317 60.092 58.000 -0.376 0.000 1.185 187 F CB -0.236 38.618 39.000 -0.244 0.000 0.961 187 F HN -0.153 nan 8.300 nan 0.000 0.485 188 D N -0.574 119.791 120.400 -0.059 0.000 2.154 188 D HA -0.291 4.349 4.640 0.000 0.000 0.190 188 D C 2.001 178.235 176.300 -0.111 0.000 1.003 188 D CA 2.428 56.376 54.000 -0.087 0.000 0.849 188 D CB -1.334 39.449 40.800 -0.028 0.000 0.942 188 D HN 0.586 nan 8.370 nan 0.000 0.446 189 H N 0.777 119.765 119.070 -0.136 0.000 2.265 189 H HA -0.123 4.433 4.556 -0.000 0.000 0.293 189 H C 2.612 177.820 175.328 -0.199 0.000 1.089 189 H CA 0.684 56.641 56.048 -0.152 0.000 1.244 189 H CB -0.347 29.321 29.762 -0.156 0.000 1.355 189 H HN 0.049 nan 8.280 nan 0.000 0.485 190 L N 0.389 121.513 121.223 -0.165 0.000 1.997 190 L HA -0.311 4.029 4.340 0.000 0.000 0.216 190 L C 2.953 179.693 176.870 -0.217 0.000 1.074 190 L CA 1.083 55.787 54.840 -0.227 0.000 0.763 190 L CB -0.547 41.221 42.059 -0.485 0.000 0.890 190 L HN 0.392 nan 8.230 nan 0.000 0.434 191 A N -0.696 121.928 122.820 -0.326 0.000 1.883 191 A HA -0.248 4.072 4.320 0.000 0.000 0.217 191 A C 2.300 179.791 177.584 -0.155 0.000 1.186 191 A CA 2.500 54.418 52.037 -0.198 0.000 0.624 191 A CB -1.113 17.767 19.000 -0.199 0.000 0.822 191 A HN 0.452 nan 8.150 nan 0.000 0.444 192 T N 0.199 114.687 114.554 -0.110 0.000 2.737 192 T HA -0.174 4.176 4.350 0.000 0.000 0.269 192 T C 1.789 176.396 174.700 -0.155 0.000 1.040 192 T CA 1.526 63.572 62.100 -0.091 0.000 1.142 192 T CB -0.362 68.486 68.868 -0.035 0.000 0.861 192 T HN 0.358 nan 8.240 nan 0.000 0.456 193 L N 0.525 121.642 121.223 -0.176 0.000 2.023 193 L HA -0.087 4.253 4.340 0.000 0.000 0.205 193 L C 3.018 179.682 176.870 -0.343 0.000 1.073 193 L CA 1.717 56.420 54.840 -0.230 0.000 0.745 193 L CB -0.471 41.469 42.059 -0.199 0.000 0.900 193 L HN 0.353 nan 8.230 nan 0.000 0.435 194 T N -2.879 111.436 114.554 -0.399 0.000 3.055 194 T HA -0.142 4.208 4.350 0.000 0.000 0.265 194 T C 1.506 175.748 174.700 -0.762 0.000 1.111 194 T CA 0.969 62.733 62.100 -0.561 0.000 1.118 194 T CB -0.110 68.520 68.868 -0.396 0.000 0.909 194 T HN 0.308 nan 8.240 nan 0.000 0.501 195 E N 0.941 120.721 120.200 -0.701 0.000 2.160 195 E HA -0.119 4.231 4.350 0.000 0.000 0.195 195 E C 2.251 178.656 176.600 -0.325 0.000 0.991 195 E CA 1.730 57.809 56.400 -0.534 0.000 0.810 195 E CB -0.226 29.351 29.700 -0.205 0.000 0.742 195 E HN 0.827 nan 8.360 nan 0.000 0.466 196 T N -0.634 113.747 114.554 -0.289 0.000 3.077 196 T HA -0.128 4.222 4.350 0.000 0.000 0.269 196 T C 0.838 175.423 174.700 -0.192 0.000 1.146 196 T CA -0.062 61.914 62.100 -0.208 0.000 1.091 196 T CB -0.313 68.430 68.868 -0.209 0.000 0.892 196 T HN 0.008 nan 8.240 nan 0.000 0.533 197 I N 1.718 122.149 120.570 -0.232 0.000 2.618 197 I HA 0.231 4.401 4.170 0.000 0.000 0.284 197 I C -0.076 175.981 176.117 -0.099 0.000 1.146 197 I CA -0.718 60.478 61.300 -0.173 0.000 1.425 197 I CB 0.343 38.241 38.000 -0.171 0.000 1.383 197 I HN 0.037 nan 8.210 nan 0.000 0.562 198 K N 5.848 126.202 120.400 -0.077 0.000 2.253 198 K HA 0.179 4.499 4.320 0.000 0.000 0.277 198 K C 1.396 177.985 176.600 -0.019 0.000 1.053 198 K CA 0.413 56.673 56.287 -0.044 0.000 0.892 198 K CB 0.934 33.406 32.500 -0.047 0.000 1.102 198 K HN 0.836 nan 8.250 nan 0.000 0.469 199 T N -0.318 114.234 114.554 -0.003 0.000 2.653 199 T HA -0.334 4.016 4.350 0.000 0.000 0.267 199 T C 1.737 176.442 174.700 0.009 0.000 1.037 199 T CA 1.927 64.035 62.100 0.013 0.000 1.159 199 T CB -0.186 68.693 68.868 0.018 0.000 0.859 199 T HN 0.670 nan 8.240 nan 0.000 0.449 200 E N 2.082 122.283 120.200 0.001 0.000 2.049 200 E HA -0.213 4.137 4.350 0.000 0.000 0.198 200 E C 2.123 178.724 176.600 0.001 0.000 1.007 200 E CA 2.270 58.671 56.400 0.001 0.000 0.809 200 E CB -0.628 29.070 29.700 -0.004 0.000 0.749 200 E HN 0.817 nan 8.360 nan 0.000 0.450 201 E N -0.111 120.084 120.200 -0.009 0.000 2.023 201 E HA -0.204 4.146 4.350 0.000 0.000 0.196 201 E C 2.168 178.768 176.600 0.001 0.000 1.003 201 E CA 1.254 57.648 56.400 -0.011 0.000 0.809 201 E CB -0.477 29.203 29.700 -0.034 0.000 0.755 201 E HN 0.226 nan 8.360 nan 0.000 0.449 202 L N 1.061 122.285 121.223 0.003 0.000 2.103 202 L HA -0.212 4.128 4.340 0.000 0.000 0.215 202 L C 2.020 178.911 176.870 0.034 0.000 1.080 202 L CA 1.725 56.579 54.840 0.023 0.000 0.764 202 L CB -0.331 41.748 42.059 0.035 0.000 0.890 202 L HN 0.137 nan 8.230 nan 0.000 0.435 203 L N -1.960 119.280 121.223 0.028 0.000 2.477 203 L HA 0.045 4.385 4.340 0.000 0.000 0.220 203 L C 1.806 178.693 176.870 0.028 0.000 1.106 203 L CA 0.967 55.827 54.840 0.032 0.000 0.851 203 L CB -0.485 41.593 42.059 0.031 0.000 0.994 203 L HN 0.451 nan 8.230 nan 0.000 0.462 204 T N -4.255 110.312 114.554 0.022 0.000 2.958 204 T HA 0.276 4.626 4.350 0.000 0.000 0.256 204 T C 0.517 175.228 174.700 0.019 0.000 0.983 204 T CA -0.195 61.917 62.100 0.020 0.000 0.924 204 T CB 0.164 69.041 68.868 0.016 0.000 1.136 204 T HN -0.051 nan 8.240 nan 0.000 0.506 205 L N 3.917 125.151 121.223 0.018 0.000 2.276 205 L HA 0.434 4.774 4.340 0.000 0.000 0.286 205 L C -2.123 174.759 176.870 0.019 0.000 1.061 205 L CA -2.611 52.240 54.840 0.017 0.000 0.807 205 L CB 1.081 43.148 42.059 0.013 0.000 1.177 205 L HN 0.037 nan 8.230 nan 0.000 0.429 206 P HA -0.129 nan 4.420 nan 0.000 0.257 206 P C 0.463 177.764 177.300 0.002 0.000 1.162 206 P CA 0.201 63.312 63.100 0.019 0.000 0.762 206 P CB 0.831 32.540 31.700 0.016 0.000 0.753 207 A N 5.830 128.641 122.820 -0.016 0.000 1.894 207 A HA -0.338 3.982 4.320 0.000 0.000 0.220 207 A C 2.069 179.575 177.584 -0.129 0.000 1.237 207 A CA 2.791 54.755 52.037 -0.122 0.000 0.660 207 A CB -1.920 16.830 19.000 -0.417 0.000 0.835 207 A HN 0.721 nan 8.150 nan 0.000 0.461 208 N N 0.168 118.802 118.700 -0.111 0.000 2.132 208 N HA -0.261 4.479 4.740 0.000 0.000 0.191 208 N C 1.531 177.064 175.510 0.039 0.000 1.015 208 N CA 2.157 55.181 53.050 -0.044 0.000 0.864 208 N CB -0.430 38.049 38.487 -0.014 0.000 1.006 208 N HN 0.788 nan 8.380 nan 0.000 0.430 209 E N 0.495 120.721 120.200 0.044 0.000 2.076 209 E HA -0.071 4.279 4.350 0.000 0.000 0.190 209 E C 1.713 178.385 176.600 0.119 0.000 0.979 209 E CA 0.926 57.401 56.400 0.125 0.000 0.807 209 E CB -0.171 29.578 29.700 0.082 0.000 0.761 209 E HN 0.230 nan 8.360 nan 0.000 0.454 210 V N 1.521 121.451 119.914 0.027 0.000 2.469 210 V HA -0.250 3.870 4.120 0.000 0.000 0.251 210 V C 2.481 178.533 176.094 -0.070 0.000 1.064 210 V CA 1.562 63.844 62.300 -0.028 0.000 1.066 210 V CB -0.563 31.242 31.823 -0.029 0.000 0.667 210 V HN 0.355 nan 8.190 nan 0.000 0.461 211 L N -1.664 119.542 121.223 -0.028 0.000 2.072 211 L HA -0.154 4.186 4.340 0.000 0.000 0.205 211 L C 2.330 179.187 176.870 -0.021 0.000 1.079 211 L CA 1.942 56.772 54.840 -0.017 0.000 0.752 211 L CB -0.513 41.491 42.059 -0.092 0.000 0.906 211 L HN 0.539 nan 8.230 nan 0.000 0.436 212 W N 1.551 122.791 121.300 -0.100 0.000 2.353 212 W HA -0.192 4.469 4.660 0.000 0.000 0.319 212 W C 2.652 179.040 176.519 -0.219 0.000 1.207 212 W CA 1.309 58.599 57.345 -0.091 0.000 1.291 212 W CB -0.306 29.119 29.460 -0.057 0.000 1.159 212 W HN -0.101 nan 8.180 nan 0.000 0.478 213 R N -0.147 120.062 120.500 -0.485 0.000 2.261 213 R HA -0.180 4.160 4.340 0.000 0.000 0.236 213 R C 1.805 177.594 176.300 -0.851 0.000 1.141 213 R CA 1.592 57.239 56.100 -0.755 0.000 1.001 213 R CB -0.481 29.639 30.300 -0.301 0.000 0.866 213 R HN 0.379 nan 8.270 nan 0.000 0.468 214 L N -2.790 117.976 121.223 -0.761 0.000 2.519 214 L HA 0.079 4.419 4.340 0.000 0.000 0.194 214 L C 0.811 177.216 176.870 -0.775 0.000 1.072 214 L CA 0.244 54.571 54.840 -0.854 0.000 0.845 214 L CB 0.044 41.464 42.059 -1.065 0.000 1.138 214 L HN 0.036 nan 8.230 nan 0.000 0.487 215 Y N 0.275 120.398 120.300 -0.295 0.000 2.583 215 Y HA 0.049 4.599 4.550 0.000 0.000 0.294 215 Y C 2.087 177.997 175.900 0.016 0.000 1.170 215 Y CA -0.547 57.511 58.100 -0.071 0.000 1.265 215 Y CB -0.580 37.880 38.460 0.001 0.000 1.119 215 Y HN 0.281 nan 8.280 nan 0.000 0.522 216 H N -0.818 118.118 119.070 -0.224 0.000 2.489 216 H HA -0.113 4.443 4.556 -0.000 0.000 0.295 216 H C 0.764 176.086 175.328 -0.011 0.000 1.082 216 H CA 1.139 57.076 56.048 -0.185 0.000 1.295 216 H CB -0.376 29.052 29.762 -0.557 0.000 1.380 216 H HN 0.413 nan 8.280 nan 0.000 0.548 217 E N 0.594 120.967 120.200 0.289 0.000 2.403 217 E HA 0.071 4.421 4.350 0.000 0.000 0.188 217 E C -0.216 176.452 176.600 0.114 0.000 1.056 217 E CA -0.141 56.243 56.400 -0.026 0.000 0.892 217 E CB 0.436 30.066 29.700 -0.117 0.000 1.049 217 E HN 0.487 nan 8.360 nan 0.000 0.465 218 E N 0.388 120.702 120.200 0.190 0.000 2.359 218 E HA 0.196 4.546 4.350 0.000 0.000 0.266 218 E C -0.680 175.994 176.600 0.124 0.000 0.920 218 E CA -0.769 55.761 56.400 0.217 0.000 0.788 218 E CB 1.356 31.299 29.700 0.404 0.000 1.279 218 E HN -0.124 nan 8.360 nan 0.000 0.438 219 E N 1.203 121.459 120.200 0.093 0.000 1.936 219 E HA 0.271 4.621 4.350 0.000 0.000 0.267 219 E C -1.284 175.299 176.600 -0.028 0.000 1.076 219 E CA -0.321 56.088 56.400 0.015 0.000 0.870 219 E CB 0.170 29.859 29.700 -0.019 0.000 1.093 219 E HN 0.170 nan 8.360 nan 0.000 0.411 220 V N 3.691 123.550 119.914 -0.092 0.000 2.547 220 V HA 0.441 4.561 4.120 0.000 0.000 0.299 220 V C 0.127 176.097 176.094 -0.206 0.000 1.040 220 V CA -0.644 61.513 62.300 -0.238 0.000 0.913 220 V CB 2.196 33.812 31.823 -0.346 0.000 0.992 220 V HN 0.593 nan 8.190 nan 0.000 0.449 221 T N 3.811 118.190 114.554 -0.292 0.000 2.864 221 T HA 0.392 4.742 4.350 0.000 0.000 0.310 221 T C -0.512 173.900 174.700 -0.480 0.000 1.040 221 T CA -0.167 61.735 62.100 -0.331 0.000 0.977 221 T CB 1.040 69.708 68.868 -0.333 0.000 0.976 221 T HN 0.327 nan 8.240 nan 0.000 0.459 222 V N 5.841 125.580 119.914 -0.293 0.000 2.385 222 V HA 0.366 4.486 4.120 0.000 0.000 0.269 222 V C -0.281 175.748 176.094 -0.109 0.000 1.043 222 V CA -0.661 61.527 62.300 -0.186 0.000 0.906 222 V CB 0.021 31.817 31.823 -0.044 0.000 0.995 222 V HN 0.795 nan 8.190 nan 0.000 0.467 223 Y N 2.028 122.372 120.300 0.072 0.000 2.282 223 Y HA 0.237 4.787 4.550 -0.000 0.000 0.335 223 Y C 0.835 176.774 175.900 0.064 0.000 1.335 223 Y CA -0.968 57.163 58.100 0.050 0.000 1.529 223 Y CB 0.673 39.152 38.460 0.032 0.000 1.429 223 Y HN 0.534 nan 8.280 nan 0.000 0.563 224 D N 2.247 122.788 120.400 0.234 0.000 2.389 224 D HA 0.097 4.737 4.640 0.000 0.000 0.247 224 D C -1.947 174.418 176.300 0.107 0.000 1.128 224 D CA -0.748 53.333 54.000 0.136 0.000 0.884 224 D CB 0.372 41.221 40.800 0.081 0.000 1.194 224 D HN 0.189 nan 8.370 nan 0.000 0.441 225 P HA 0.087 nan 4.420 nan 0.000 0.306 225 P C -0.962 176.299 177.300 -0.065 0.000 1.301 225 P CA -0.414 62.655 63.100 -0.051 0.000 0.744 225 P CB 0.522 32.145 31.700 -0.128 0.000 1.400 226 Q N -1.394 118.329 119.800 -0.129 0.000 2.545 226 Q HA 0.221 4.561 4.340 0.000 0.000 0.273 226 Q C -1.697 174.276 176.000 -0.044 0.000 0.975 226 Q CA -0.596 55.172 55.803 -0.059 0.000 0.876 226 Q CB 1.621 30.330 28.738 -0.048 0.000 1.472 226 Q HN 0.282 nan 8.270 nan 0.000 0.389 227 D N 1.037 121.443 120.400 0.010 0.000 2.312 227 D HA 0.497 5.137 4.640 0.000 0.000 0.248 227 D C -0.815 175.513 176.300 0.046 0.000 1.086 227 D CA -0.059 53.976 54.000 0.060 0.000 0.948 227 D CB 1.852 42.703 40.800 0.084 0.000 1.162 227 D HN 0.273 nan 8.370 nan 0.000 0.446 228 V N 1.043 121.005 119.914 0.079 0.000 2.735 228 V HA 0.406 4.526 4.120 0.000 0.000 0.310 228 V C -0.269 175.887 176.094 0.103 0.000 1.061 228 V CA -0.579 61.766 62.300 0.075 0.000 0.913 228 V CB 2.198 34.064 31.823 0.071 0.000 1.005 228 V HN 0.634 nan 8.190 nan 0.000 0.428 229 E N 3.140 123.401 120.200 0.101 0.000 2.423 229 E HA 0.442 4.792 4.350 0.000 0.000 0.280 229 E C -1.447 175.250 176.600 0.162 0.000 1.030 229 E CA -0.907 55.571 56.400 0.130 0.000 0.812 229 E CB 1.898 31.651 29.700 0.089 0.000 1.313 229 E HN 0.297 nan 8.360 nan 0.000 0.456 230 F N 1.745 121.719 119.950 0.041 0.000 2.506 230 F HA 0.315 4.842 4.527 -0.000 0.000 0.351 230 F C 0.140 175.960 175.800 0.034 0.000 1.136 230 F CA 0.222 58.247 58.000 0.041 0.000 1.298 230 F CB 0.814 39.839 39.000 0.043 0.000 1.145 230 F HN 0.429 nan 8.300 nan 0.000 0.593 231 K N 5.660 125.509 120.400 -0.920 0.000 2.426 231 K HA 0.439 4.759 4.320 0.000 0.000 0.254 231 K C -0.291 175.886 176.600 -0.705 0.000 0.936 231 K CA -0.655 55.276 56.287 -0.594 0.000 0.801 231 K CB 1.213 33.526 32.500 -0.313 0.000 1.139 231 K HN 1.051 nan 8.250 nan 0.000 0.424 232 C N 0.000 119.089 119.300 -0.352 0.000 2.653 232 C HA 0.000 4.460 4.460 0.000 0.000 0.325 232 C CA 0.000 58.911 59.018 -0.178 0.000 1.963 232 C CB 0.000 27.676 27.740 -0.107 0.000 2.134 232 C HN 0.000 nan 8.230 nan 0.000 0.568