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 1lem_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FSPDQQNLIF QGDGYTTKGK LTLTKAVKST VGRALYSTPI DATA SEQUENCE HIWDRDTGNV ANFVTSFTFV IDAPSSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKEYD KTSQTVAVEF DTFYNAAWDP SNKERHIGID VNSIKSVNTK DATA SEQUENCE SWNLQNGERA NVVIAFNAAT NVLTVTLTYP N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.129 62.100 0.049 0.000 1.349 1 T CB 0.000 68.892 68.868 0.039 0.000 0.612 2 E N 0.720 120.964 120.200 0.072 0.000 2.278 2 E HA 0.708 5.054 4.350 -0.007 0.000 0.272 2 E C -0.660 175.988 176.600 0.080 0.000 0.890 2 E CA -1.060 55.387 56.400 0.080 0.000 0.770 2 E CB 1.817 31.582 29.700 0.108 0.000 1.212 2 E HN 0.519 nan 8.360 nan 0.000 0.415 3 T N -0.167 114.429 114.554 0.070 0.000 2.942 3 T HA 0.761 5.107 4.350 -0.007 0.000 0.289 3 T C -0.286 174.458 174.700 0.075 0.000 1.044 3 T CA -0.706 61.436 62.100 0.069 0.000 1.023 3 T CB 2.041 70.942 68.868 0.055 0.000 1.123 3 T HN 0.472 nan 8.240 nan 0.000 0.512 4 T N -0.025 114.575 114.554 0.077 0.000 2.957 4 T HA 0.636 4.982 4.350 -0.007 0.000 0.336 4 T C -1.781 172.964 174.700 0.075 0.000 1.462 4 T CA -0.308 61.847 62.100 0.092 0.000 1.073 4 T CB 1.439 70.378 68.868 0.119 0.000 1.319 4 T HN 1.387 nan 8.240 nan 0.000 0.485 5 S N 2.836 118.595 115.700 0.098 0.000 2.543 5 S HA 0.872 5.338 4.470 -0.007 0.000 0.274 5 S C -1.775 172.920 174.600 0.158 0.000 1.149 5 S CA -0.663 57.569 58.200 0.053 0.000 0.866 5 S CB 1.112 64.326 63.200 0.023 0.000 1.111 5 S HN 1.243 nan 8.310 nan 0.000 0.457 6 F N 0.047 119.937 119.950 -0.100 0.000 2.817 6 F HA 0.876 5.399 4.527 -0.006 0.000 0.317 6 F C -1.047 174.687 175.800 -0.110 0.000 1.168 6 F CA -0.147 57.786 58.000 -0.112 0.000 0.911 6 F CB 1.173 40.056 39.000 -0.195 0.000 1.337 6 F HN 0.968 nan 8.300 nan 0.000 0.464 7 S N 1.587 117.449 115.700 0.271 0.000 2.605 7 S HA 0.664 5.130 4.470 -0.007 0.000 0.279 7 S C -1.856 172.800 174.600 0.094 0.000 1.166 7 S CA -0.618 57.646 58.200 0.107 0.000 0.975 7 S CB 0.708 63.919 63.200 0.018 0.000 1.111 7 S HN 0.868 nan 8.310 nan 0.000 0.465 8 I N 4.585 125.164 120.570 0.014 0.000 2.382 8 I HA 0.297 4.463 4.170 -0.007 0.000 0.285 8 I C 1.110 177.103 176.117 -0.206 0.000 1.007 8 I CA -0.681 60.499 61.300 -0.200 0.000 1.142 8 I CB 2.128 39.830 38.000 -0.497 0.000 1.289 8 I HN 0.909 nan 8.210 nan 0.000 0.453 9 T N 1.553 116.040 114.554 -0.112 0.000 3.163 9 T HA 0.219 4.565 4.350 -0.007 0.000 0.252 9 T C 0.321 175.019 174.700 -0.004 0.000 1.056 9 T CA -0.143 61.940 62.100 -0.028 0.000 0.947 9 T CB 0.012 68.882 68.868 0.002 0.000 1.016 9 T HN 0.563 nan 8.240 nan 0.000 0.554 10 K N 0.400 120.748 120.400 -0.087 0.000 2.594 10 K HA 0.338 4.654 4.320 -0.007 0.000 0.262 10 K C -2.092 174.521 176.600 0.022 0.000 0.954 10 K CA -0.608 55.717 56.287 0.063 0.000 0.917 10 K CB 1.137 33.669 32.500 0.053 0.000 1.343 10 K HN 0.092 nan 8.250 nan 0.000 0.428 11 F N 1.563 121.544 119.950 0.053 0.000 2.408 11 F HA 0.354 4.877 4.527 -0.007 0.000 0.344 11 F C 1.055 176.886 175.800 0.052 0.000 1.112 11 F CA -0.115 57.923 58.000 0.064 0.000 1.096 11 F CB 1.921 40.967 39.000 0.077 0.000 1.129 11 F HN 0.279 nan 8.300 nan 0.000 0.486 12 S N 3.838 119.655 115.700 0.195 0.000 2.589 12 S HA 0.092 4.557 4.470 -0.007 0.000 0.265 12 S C -1.506 173.189 174.600 0.158 0.000 1.342 12 S CA -0.687 57.598 58.200 0.141 0.000 1.005 12 S CB 0.802 64.060 63.200 0.096 0.000 0.909 12 S HN 0.418 nan 8.310 nan 0.000 0.555 13 P HA 0.048 nan 4.420 nan 0.000 0.221 13 P C -0.211 177.156 177.300 0.111 0.000 1.150 13 P CA 0.956 64.114 63.100 0.096 0.000 0.800 13 P CB 0.188 31.930 31.700 0.070 0.000 0.787 14 D N -0.453 120.015 120.400 0.113 0.000 2.404 14 D HA 0.090 4.726 4.640 -0.007 0.000 0.267 14 D C -0.524 175.855 176.300 0.131 0.000 1.194 14 D CA -0.371 53.704 54.000 0.125 0.000 0.910 14 D CB -0.002 40.846 40.800 0.080 0.000 1.090 14 D HN -0.210 nan 8.370 nan 0.000 0.511 15 Q N 2.273 122.198 119.800 0.208 0.000 2.348 15 Q HA 0.076 4.412 4.340 -0.007 0.000 0.251 15 Q C 0.694 176.740 176.000 0.076 0.000 1.113 15 Q CA 0.280 56.178 55.803 0.159 0.000 0.902 15 Q CB 1.273 30.170 28.738 0.264 0.000 1.333 15 Q HN 0.580 nan 8.270 nan 0.000 0.457 16 Q N 1.257 121.065 119.800 0.013 0.000 2.451 16 Q HA -0.067 4.269 4.340 -0.007 0.000 0.206 16 Q C 0.510 176.441 176.000 -0.115 0.000 0.947 16 Q CA 0.370 56.154 55.803 -0.033 0.000 0.937 16 Q CB 0.485 29.208 28.738 -0.026 0.000 1.025 16 Q HN 0.548 nan 8.270 nan 0.000 0.511 17 N N -0.359 118.251 118.700 -0.149 0.000 2.314 17 N HA 0.042 4.778 4.740 -0.007 0.000 0.200 17 N C -0.474 174.818 175.510 -0.365 0.000 1.135 17 N CA 0.170 53.051 53.050 -0.281 0.000 0.835 17 N CB 0.266 38.585 38.487 -0.280 0.000 0.989 17 N HN 0.012 nan 8.380 nan 0.000 0.478 18 L N 0.482 121.516 121.223 -0.314 0.000 2.341 18 L HA 0.568 4.904 4.340 -0.007 0.000 0.267 18 L C -0.448 176.088 176.870 -0.556 0.000 1.009 18 L CA -0.945 53.627 54.840 -0.447 0.000 0.819 18 L CB 2.102 43.830 42.059 -0.552 0.000 1.323 18 L HN -0.005 nan 8.230 nan 0.000 0.425 19 I N 2.212 122.463 120.570 -0.532 0.000 2.378 19 I HA 0.348 4.514 4.170 -0.007 0.000 0.291 19 I C -1.073 174.805 176.117 -0.399 0.000 0.992 19 I CA -0.433 60.637 61.300 -0.383 0.000 1.154 19 I CB 1.252 39.126 38.000 -0.212 0.000 1.315 19 I HN 0.269 nan 8.210 nan 0.000 0.448 20 F N 4.394 124.347 119.950 0.005 0.000 2.421 20 F HA 0.512 5.034 4.527 -0.008 0.000 0.337 20 F C 0.257 176.067 175.800 0.018 0.000 1.105 20 F CA -0.473 57.541 58.000 0.023 0.000 1.049 20 F CB 1.379 40.405 39.000 0.043 0.000 1.139 20 F HN 0.359 nan 8.300 nan 0.000 0.479 21 Q N 1.044 120.982 119.800 0.231 0.000 2.372 21 Q HA 0.578 4.914 4.340 -0.007 0.000 0.273 21 Q C 0.442 176.510 176.000 0.113 0.000 1.078 21 Q CA -0.429 55.451 55.803 0.128 0.000 0.806 21 Q CB 2.623 31.410 28.738 0.082 0.000 1.332 21 Q HN 0.894 nan 8.270 nan 0.000 0.435 22 G N 2.346 111.188 108.800 0.071 0.000 2.591 22 G HA2 -0.353 3.602 3.960 -0.007 0.000 0.298 22 G HA3 -0.353 3.602 3.960 -0.007 0.000 0.298 22 G C 0.037 174.971 174.900 0.056 0.000 1.195 22 G CA 0.596 45.728 45.100 0.053 0.000 0.989 22 G HN 0.711 nan 8.290 nan 0.000 0.551 23 D N 1.958 122.397 120.400 0.065 0.000 2.358 23 D HA 0.442 5.078 4.640 -0.007 0.000 0.224 23 D C 1.228 177.603 176.300 0.125 0.000 1.123 23 D CA 0.938 54.975 54.000 0.062 0.000 0.833 23 D CB -0.216 40.620 40.800 0.059 0.000 0.946 23 D HN 0.706 nan 8.370 nan 0.000 0.505 24 G N 0.617 109.496 108.800 0.132 0.000 2.406 24 G HA2 0.403 4.359 3.960 -0.007 0.000 0.251 24 G HA3 0.403 4.359 3.960 -0.007 0.000 0.251 24 G C -0.598 174.236 174.900 -0.109 0.000 1.271 24 G CA -0.044 45.126 45.100 0.117 0.000 0.859 24 G HN 0.149 nan 8.290 nan 0.000 0.540 25 Y N -1.279 118.729 120.300 -0.488 0.000 2.713 25 Y HA 0.694 5.240 4.550 -0.007 0.000 0.335 25 Y C -0.390 175.238 175.900 -0.454 0.000 1.222 25 Y CA -1.500 56.165 58.100 -0.725 0.000 1.061 25 Y CB 0.506 38.721 38.460 -0.408 0.000 1.314 25 Y HN 0.704 nan 8.280 nan 0.000 0.453 26 T N -0.043 114.239 114.554 -0.454 0.000 2.794 26 T HA 0.686 5.032 4.350 -0.007 0.000 0.280 26 T C -0.620 173.943 174.700 -0.227 0.000 0.987 26 T CA -0.500 61.419 62.100 -0.301 0.000 0.993 26 T CB 1.528 70.397 68.868 0.003 0.000 0.939 26 T HN 0.987 nan 8.240 nan 0.000 0.449 27 T N 1.746 116.151 114.554 -0.248 0.000 3.097 27 T HA 0.397 4.743 4.350 -0.007 0.000 0.332 27 T C -0.503 174.149 174.700 -0.080 0.000 1.269 27 T CA -0.721 61.311 62.100 -0.113 0.000 1.076 27 T CB 0.885 69.685 68.868 -0.113 0.000 1.209 27 T HN 0.849 nan 8.240 nan 0.000 0.474 28 K N 2.136 122.530 120.400 -0.011 0.000 3.088 28 K HA -0.241 4.075 4.320 -0.007 0.000 0.273 28 K C 0.821 177.439 176.600 0.031 0.000 1.111 28 K CA 1.254 57.545 56.287 0.008 0.000 0.803 28 K CB -1.536 30.962 32.500 -0.004 0.000 1.226 28 K HN 1.483 nan 8.250 nan 0.000 0.485 29 G N -0.307 108.530 108.800 0.062 0.000 2.162 29 G HA2 -0.343 3.612 3.960 -0.007 0.000 0.260 29 G HA3 -0.343 3.612 3.960 -0.007 0.000 0.260 29 G C -0.187 174.816 174.900 0.173 0.000 0.976 29 G CA 1.062 46.245 45.100 0.137 0.000 0.655 29 G HN 0.404 nan 8.290 nan 0.000 0.533 30 K N -0.834 119.572 120.400 0.009 0.000 2.281 30 K HA 0.808 5.124 4.320 -0.007 0.000 0.242 30 K C -0.673 175.690 176.600 -0.395 0.000 0.971 30 K CA -1.253 54.952 56.287 -0.136 0.000 0.834 30 K CB 2.270 34.692 32.500 -0.130 0.000 1.181 30 K HN 0.183 nan 8.250 nan 0.000 0.435 31 L N 0.960 121.773 121.223 -0.683 0.000 2.265 31 L HA 0.388 4.723 4.340 -0.007 0.000 0.289 31 L C -1.121 175.528 176.870 -0.369 0.000 1.033 31 L CA 0.428 54.875 54.840 -0.655 0.000 0.814 31 L CB 1.372 42.857 42.059 -0.956 0.000 1.203 31 L HN 0.603 nan 8.230 nan 0.000 0.423 32 T N 6.424 120.745 114.554 -0.389 0.000 2.779 32 T HA 0.430 4.776 4.350 -0.007 0.000 0.280 32 T C 1.114 175.745 174.700 -0.115 0.000 0.987 32 T CA -0.260 61.674 62.100 -0.277 0.000 0.966 32 T CB 1.260 69.846 68.868 -0.471 0.000 0.933 32 T HN 0.598 nan 8.240 nan 0.000 0.442 33 L N 2.373 123.608 121.223 0.021 0.000 2.269 33 L HA 0.236 4.572 4.340 -0.007 0.000 0.200 33 L C 1.293 178.238 176.870 0.125 0.000 1.069 33 L CA 0.386 55.288 54.840 0.104 0.000 0.804 33 L CB 0.212 42.366 42.059 0.159 0.000 0.987 33 L HN 0.655 nan 8.230 nan 0.000 0.468 34 T N -1.773 112.851 114.554 0.117 0.000 2.886 34 T HA 0.464 4.810 4.350 -0.007 0.000 0.292 34 T C -0.621 174.138 174.700 0.099 0.000 1.012 34 T CA -1.015 61.150 62.100 0.109 0.000 0.982 34 T CB 2.111 71.040 68.868 0.101 0.000 1.018 34 T HN -0.036 nan 8.240 nan 0.000 0.451 35 K N 1.479 121.938 120.400 0.100 0.000 2.098 35 K HA 0.664 4.980 4.320 -0.007 0.000 0.244 35 K C 0.321 176.956 176.600 0.059 0.000 1.014 35 K CA -1.069 55.269 56.287 0.085 0.000 0.917 35 K CB 0.582 33.135 32.500 0.087 0.000 1.072 35 K HN 0.723 nan 8.250 nan 0.000 0.477 36 A N 1.536 124.382 122.820 0.045 0.000 2.899 36 A HA 0.288 4.604 4.320 -0.007 0.000 0.287 36 A C -0.213 177.389 177.584 0.029 0.000 1.715 36 A CA -0.371 51.687 52.037 0.036 0.000 1.393 36 A CB -1.143 17.874 19.000 0.028 0.000 1.070 36 A HN 0.392 nan 8.150 nan 0.000 0.587 37 V N 0.757 120.689 119.914 0.029 0.000 3.001 37 V HA 0.392 4.508 4.120 -0.007 0.000 0.314 37 V C 0.285 176.390 176.094 0.018 0.000 1.099 37 V CA -1.346 60.967 62.300 0.022 0.000 0.989 37 V CB 1.742 33.577 31.823 0.019 0.000 1.040 37 V HN 0.670 nan 8.190 nan 0.000 0.434 38 K N 0.584 120.991 120.400 0.013 0.000 2.355 38 K HA 0.271 4.586 4.320 -0.007 0.000 0.270 38 K C 0.425 177.031 176.600 0.010 0.000 1.003 38 K CA 0.330 56.621 56.287 0.007 0.000 0.957 38 K CB 0.525 33.029 32.500 0.007 0.000 0.939 38 K HN 0.872 nan 8.250 nan 0.000 0.482 39 S N 1.134 116.837 115.700 0.005 0.000 3.231 39 S HA -0.184 4.282 4.470 -0.007 0.000 0.334 39 S C -0.275 174.338 174.600 0.021 0.000 0.910 39 S CA 0.918 59.126 58.200 0.013 0.000 1.342 39 S CB -0.914 62.294 63.200 0.014 0.000 0.950 39 S HN 0.711 nan 8.310 nan 0.000 0.526 40 T N 0.523 115.094 114.554 0.028 0.000 2.900 40 T HA 0.658 5.003 4.350 -0.007 0.000 0.303 40 T C -0.920 173.807 174.700 0.046 0.000 1.142 40 T CA -0.282 61.838 62.100 0.034 0.000 1.007 40 T CB 1.868 70.755 68.868 0.033 0.000 1.156 40 T HN 0.487 nan 8.240 nan 0.000 0.490 41 V N 2.377 122.317 119.914 0.045 0.000 2.628 41 V HA 0.970 5.086 4.120 -0.007 0.000 0.306 41 V C -0.075 176.057 176.094 0.064 0.000 1.045 41 V CA 0.012 62.342 62.300 0.050 0.000 0.905 41 V CB 1.530 33.372 31.823 0.032 0.000 0.997 41 V HN 1.121 nan 8.190 nan 0.000 0.436 42 G N 6.255 115.106 108.800 0.084 0.000 2.666 42 G HA2 0.705 4.661 3.960 -0.007 0.000 0.303 42 G HA3 0.705 4.661 3.960 -0.007 0.000 0.303 42 G C -1.204 173.767 174.900 0.118 0.000 1.412 42 G CA -0.827 44.338 45.100 0.109 0.000 0.979 42 G HN 0.726 nan 8.290 nan 0.000 0.507 43 R N 0.798 121.379 120.500 0.135 0.000 2.686 43 R HA 0.776 5.112 4.340 -0.007 0.000 0.283 43 R C -1.086 175.317 176.300 0.171 0.000 0.978 43 R CA -0.939 55.248 56.100 0.145 0.000 0.897 43 R CB 2.665 33.043 30.300 0.130 0.000 1.192 43 R HN 0.679 nan 8.270 nan 0.000 0.457 44 A N 3.636 126.525 122.820 0.116 0.000 2.381 44 A HA 0.614 4.930 4.320 -0.007 0.000 0.299 44 A C -1.001 176.527 177.584 -0.094 0.000 1.049 44 A CA -0.698 51.367 52.037 0.046 0.000 0.715 44 A CB 0.998 20.073 19.000 0.125 0.000 1.222 44 A HN 0.532 nan 8.150 nan 0.000 0.428 45 L N 1.582 122.705 121.223 -0.166 0.000 2.331 45 L HA 0.452 4.788 4.340 -0.007 0.000 0.275 45 L C -0.295 176.492 176.870 -0.138 0.000 1.022 45 L CA -0.794 53.936 54.840 -0.183 0.000 0.812 45 L CB 1.132 43.084 42.059 -0.178 0.000 1.257 45 L HN 0.698 nan 8.230 nan 0.000 0.435 46 Y N 0.930 121.104 120.300 -0.209 0.000 2.496 46 Y HA 0.041 4.588 4.550 -0.006 0.000 0.334 46 Y C 1.560 177.329 175.900 -0.218 0.000 1.080 46 Y CA -0.101 57.861 58.100 -0.230 0.000 1.355 46 Y CB 1.221 39.581 38.460 -0.166 0.000 1.193 46 Y HN 0.791 nan 8.280 nan 0.000 0.523 47 S N 1.419 116.746 115.700 -0.622 0.000 2.423 47 S HA -0.075 4.390 4.470 -0.007 0.000 0.231 47 S C 0.637 174.987 174.600 -0.415 0.000 1.014 47 S CA 0.860 58.788 58.200 -0.454 0.000 0.965 47 S CB -0.887 62.077 63.200 -0.393 0.000 0.785 47 S HN 0.676 nan 8.310 nan 0.000 0.495 48 T N 4.371 118.601 114.554 -0.540 0.000 2.888 48 T HA 0.340 4.686 4.350 -0.007 0.000 0.301 48 T C -2.500 172.144 174.700 -0.093 0.000 1.001 48 T CA -0.911 61.044 62.100 -0.243 0.000 1.147 48 T CB 0.438 69.229 68.868 -0.127 0.000 0.931 48 T HN 0.181 nan 8.240 nan 0.000 0.541 49 P HA 0.174 nan 4.420 nan 0.000 0.267 49 P C -0.464 176.835 177.300 -0.000 0.000 1.205 49 P CA -0.299 62.770 63.100 -0.050 0.000 0.765 49 P CB 0.346 31.999 31.700 -0.079 0.000 0.828 50 I N 2.752 123.334 120.570 0.021 0.000 2.385 50 I HA 0.165 4.331 4.170 -0.007 0.000 0.294 50 I C 0.663 176.826 176.117 0.078 0.000 0.988 50 I CA -0.303 61.031 61.300 0.056 0.000 1.265 50 I CB 0.611 38.626 38.000 0.025 0.000 1.388 50 I HN 0.454 nan 8.210 nan 0.000 0.480 51 H N 5.733 124.795 119.070 -0.013 0.000 2.741 51 H HA 0.271 4.824 4.556 -0.006 0.000 0.282 51 H C 0.561 175.898 175.328 0.014 0.000 1.122 51 H CA -0.247 55.780 56.048 -0.034 0.000 1.293 51 H CB 1.255 31.002 29.762 -0.025 0.000 1.415 51 H HN 0.597 nan 8.280 nan 0.000 0.472 52 I N 6.346 126.964 120.570 0.080 0.000 3.603 52 I HA 0.059 4.225 4.170 -0.007 0.000 0.297 52 I C -0.391 175.889 176.117 0.273 0.000 1.269 52 I CA 0.076 61.463 61.300 0.146 0.000 1.361 52 I CB 0.146 38.253 38.000 0.177 0.000 1.063 52 I HN 0.548 nan 8.210 nan 0.000 0.448 53 W N -1.326 119.906 121.300 -0.113 0.000 2.895 53 W HA 0.417 5.074 4.660 -0.006 0.000 0.377 53 W C -2.013 174.386 176.519 -0.200 0.000 1.191 53 W CA -0.886 56.374 57.345 -0.143 0.000 1.179 53 W CB 0.244 29.684 29.460 -0.035 0.000 1.469 53 W HN -0.302 nan 8.180 nan 0.000 0.577 54 D N 0.945 121.530 120.400 0.309 0.000 2.542 54 D HA 0.352 4.987 4.640 -0.007 0.000 0.252 54 D C 1.139 177.575 176.300 0.226 0.000 1.222 54 D CA -0.429 53.619 54.000 0.079 0.000 0.895 54 D CB 1.739 42.548 40.800 0.016 0.000 1.207 54 D HN 0.401 nan 8.370 nan 0.000 0.558 55 R N 2.035 122.597 120.500 0.103 0.000 2.189 55 R HA -0.251 4.085 4.340 -0.007 0.000 0.252 55 R C 0.517 176.905 176.300 0.148 0.000 1.134 55 R CA 2.438 58.640 56.100 0.171 0.000 0.954 55 R CB -0.029 30.305 30.300 0.057 0.000 0.890 55 R HN 0.495 nan 8.270 nan 0.000 0.443 56 D N -1.661 118.799 120.400 0.100 0.000 2.162 56 D HA -0.080 4.556 4.640 -0.007 0.000 0.203 56 D C 1.796 178.142 176.300 0.078 0.000 0.967 56 D CA 1.749 55.795 54.000 0.077 0.000 0.840 56 D CB 0.045 40.880 40.800 0.058 0.000 0.972 56 D HN 0.408 nan 8.370 nan 0.000 0.482 57 T N -3.966 110.642 114.554 0.089 0.000 3.014 57 T HA 0.316 4.661 4.350 -0.007 0.000 0.250 57 T C 1.792 176.545 174.700 0.087 0.000 1.060 57 T CA 0.295 62.441 62.100 0.076 0.000 1.040 57 T CB 0.460 69.368 68.868 0.065 0.000 0.971 57 T HN 0.170 nan 8.240 nan 0.000 0.497 58 G N 1.852 110.732 108.800 0.134 0.000 2.168 58 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.257 58 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.257 58 G C -0.149 174.818 174.900 0.111 0.000 0.997 58 G CA 0.166 45.348 45.100 0.136 0.000 0.708 58 G HN 0.687 nan 8.290 nan 0.000 0.520 59 N N -1.088 117.688 118.700 0.128 0.000 2.513 59 N HA 0.522 5.258 4.740 -0.007 0.000 0.274 59 N C 0.017 175.617 175.510 0.150 0.000 1.189 59 N CA -0.315 52.797 53.050 0.103 0.000 0.975 59 N CB 1.462 39.996 38.487 0.078 0.000 1.157 59 N HN 0.086 nan 8.380 nan 0.000 0.465 60 V N 0.831 120.819 119.914 0.124 0.000 2.864 60 V HA 0.619 4.735 4.120 -0.007 0.000 0.314 60 V C -0.047 176.159 176.094 0.186 0.000 1.073 60 V CA -0.973 61.433 62.300 0.177 0.000 0.956 60 V CB 1.690 33.603 31.823 0.150 0.000 1.023 60 V HN 0.767 nan 8.190 nan 0.000 0.435 61 A N 2.991 125.949 122.820 0.229 0.000 2.388 61 A HA 0.502 4.817 4.320 -0.007 0.000 0.257 61 A C 0.151 177.930 177.584 0.325 0.000 1.095 61 A CA -0.431 51.748 52.037 0.238 0.000 0.791 61 A CB -0.033 19.110 19.000 0.238 0.000 1.029 61 A HN 0.842 nan 8.150 nan 0.000 0.489 62 N N 0.265 119.110 118.700 0.242 0.000 2.493 62 N HA 0.699 5.435 4.740 -0.007 0.000 0.275 62 N C -0.729 174.978 175.510 0.329 0.000 1.186 62 N CA 0.267 53.447 53.050 0.218 0.000 0.978 62 N CB 1.240 39.776 38.487 0.082 0.000 1.184 62 N HN 0.656 nan 8.380 nan 0.000 0.487 63 F N -2.193 117.857 119.950 0.167 0.000 2.741 63 F HA 0.671 5.194 4.527 -0.006 0.000 0.311 63 F C -1.523 174.320 175.800 0.072 0.000 1.149 63 F CA -1.101 56.961 58.000 0.104 0.000 0.930 63 F CB 0.761 39.830 39.000 0.115 0.000 1.312 63 F HN 0.212 nan 8.300 nan 0.000 0.450 64 V N 0.625 120.770 119.914 0.385 0.000 3.048 64 V HA 0.832 4.948 4.120 -0.007 0.000 0.303 64 V C -1.653 174.511 176.094 0.116 0.000 1.214 64 V CA 0.339 62.758 62.300 0.198 0.000 0.984 64 V CB 2.076 33.924 31.823 0.041 0.000 1.054 64 V HN 1.381 nan 8.190 nan 0.000 0.430 65 T N 3.117 117.687 114.554 0.025 0.000 2.896 65 T HA 0.854 5.200 4.350 -0.007 0.000 0.297 65 T C -1.042 173.605 174.700 -0.088 0.000 1.108 65 T CA 0.239 62.282 62.100 -0.094 0.000 1.004 65 T CB 1.700 70.448 68.868 -0.200 0.000 1.159 65 T HN 1.731 nan 8.240 nan 0.000 0.499 66 S N 2.331 118.000 115.700 -0.052 0.000 2.543 66 S HA 0.852 5.317 4.470 -0.007 0.000 0.271 66 S C -1.114 173.527 174.600 0.068 0.000 1.148 66 S CA -0.885 57.256 58.200 -0.098 0.000 0.914 66 S CB 1.042 64.177 63.200 -0.108 0.000 1.096 66 S HN 0.847 nan 8.310 nan 0.000 0.471 67 F N -1.278 118.656 119.950 -0.026 0.000 2.869 67 F HA 0.934 5.457 4.527 -0.006 0.000 0.325 67 F C -0.774 175.081 175.800 0.092 0.000 1.184 67 F CA -1.001 57.030 58.000 0.052 0.000 0.951 67 F CB 1.112 40.169 39.000 0.096 0.000 1.421 67 F HN 0.498 nan 8.300 nan 0.000 0.501 68 T N 1.655 116.455 114.554 0.411 0.000 2.921 68 T HA 0.676 5.022 4.350 -0.007 0.000 0.297 68 T C -1.719 173.198 174.700 0.361 0.000 1.013 68 T CA -0.442 61.798 62.100 0.234 0.000 0.990 68 T CB 1.479 70.422 68.868 0.125 0.000 1.023 68 T HN 0.790 nan 8.240 nan 0.000 0.447 69 F N 1.668 121.597 119.950 -0.034 0.000 2.713 69 F HA 0.862 5.385 4.527 -0.007 0.000 0.311 69 F C -1.513 174.183 175.800 -0.173 0.000 1.141 69 F CA -1.511 56.404 58.000 -0.142 0.000 0.939 69 F CB 0.679 39.456 39.000 -0.372 0.000 1.325 69 F HN 0.477 nan 8.300 nan 0.000 0.453 70 V N 0.117 119.792 119.914 -0.398 0.000 3.007 70 V HA 0.806 4.922 4.120 -0.007 0.000 0.311 70 V C -1.393 174.601 176.094 -0.167 0.000 1.120 70 V CA -1.047 61.043 62.300 -0.351 0.000 0.980 70 V CB 1.916 33.644 31.823 -0.160 0.000 1.033 70 V HN 0.961 nan 8.190 nan 0.000 0.429 71 I N 2.219 122.733 120.570 -0.092 0.000 2.465 71 I HA 0.593 4.759 4.170 -0.007 0.000 0.291 71 I C -1.417 174.708 176.117 0.014 0.000 1.014 71 I CA -0.125 61.192 61.300 0.028 0.000 1.093 71 I CB 1.990 40.078 38.000 0.147 0.000 1.267 71 I HN 0.866 nan 8.210 nan 0.000 0.431 72 D N 5.320 125.731 120.400 0.017 0.000 2.473 72 D HA 0.595 5.231 4.640 -0.007 0.000 0.253 72 D C -0.757 175.547 176.300 0.008 0.000 1.233 72 D CA -0.087 53.914 54.000 0.002 0.000 0.908 72 D CB 1.436 42.232 40.800 -0.007 0.000 1.170 72 D HN 0.629 nan 8.370 nan 0.000 0.558 73 A N 4.164 126.980 122.820 -0.006 0.000 2.312 73 A HA 0.578 4.894 4.320 -0.007 0.000 0.328 73 A C -1.636 175.925 177.584 -0.038 0.000 1.158 73 A CA -1.306 50.722 52.037 -0.015 0.000 0.821 73 A CB 1.004 19.986 19.000 -0.029 0.000 1.170 73 A HN 0.529 nan 8.150 nan 0.000 0.490 74 P HA -0.082 nan 4.420 nan 0.000 0.219 74 P C 0.362 177.603 177.300 -0.097 0.000 1.146 74 P CA 1.953 65.028 63.100 -0.042 0.000 0.808 74 P CB 0.170 31.862 31.700 -0.013 0.000 0.779 75 S N -4.786 110.806 115.700 -0.179 0.000 2.703 75 S HA 0.322 4.787 4.470 -0.007 0.000 0.273 75 S C 0.135 174.509 174.600 -0.376 0.000 1.178 75 S CA -0.623 57.367 58.200 -0.351 0.000 0.838 75 S CB 0.700 63.479 63.200 -0.702 0.000 1.178 75 S HN -0.271 nan 8.310 nan 0.000 0.494 76 S N 0.629 116.040 115.700 -0.481 0.000 2.660 76 S HA 0.239 4.705 4.470 -0.007 0.000 0.227 76 S C -0.197 174.239 174.600 -0.273 0.000 0.948 76 S CA -0.179 57.831 58.200 -0.317 0.000 0.948 76 S CB -0.807 62.279 63.200 -0.190 0.000 0.779 76 S HN 0.675 nan 8.310 nan 0.000 0.487 77 Y N -0.909 119.408 120.300 0.029 0.000 2.626 77 Y HA 0.541 5.086 4.550 -0.007 0.000 0.248 77 Y C 0.083 176.030 175.900 0.078 0.000 1.147 77 Y CA -1.354 56.774 58.100 0.046 0.000 1.219 77 Y CB -0.509 37.969 38.460 0.030 0.000 1.279 77 Y HN 0.130 nan 8.280 nan 0.000 0.541 78 N N 1.489 120.270 118.700 0.136 0.000 2.716 78 N HA 0.393 5.129 4.740 -0.007 0.000 0.253 78 N C -2.067 173.488 175.510 0.075 0.000 1.170 78 N CA -0.346 52.798 53.050 0.157 0.000 0.807 78 N CB 1.092 39.674 38.487 0.160 0.000 1.183 78 N HN 0.025 nan 8.380 nan 0.000 0.524 79 V N 1.253 121.246 119.914 0.130 0.000 2.524 79 V HA 0.915 5.031 4.120 -0.007 0.000 0.297 79 V C -0.507 175.680 176.094 0.154 0.000 1.035 79 V CA -0.750 61.616 62.300 0.111 0.000 0.867 79 V CB 1.005 32.887 31.823 0.099 0.000 1.004 79 V HN 0.717 nan 8.190 nan 0.000 0.426 80 A N 2.816 125.679 122.820 0.072 0.000 2.606 80 A HA 0.794 5.110 4.320 -0.007 0.000 0.293 80 A C -0.306 177.307 177.584 0.049 0.000 1.082 80 A CA -0.325 51.709 52.037 -0.005 0.000 0.685 80 A CB 2.095 20.893 19.000 -0.337 0.000 1.284 80 A HN 0.647 nan 8.150 nan 0.000 0.408 81 D N -0.396 120.060 120.400 0.092 0.000 2.489 81 D HA 0.408 5.044 4.640 -0.007 0.000 0.231 81 D C 0.673 177.114 176.300 0.235 0.000 1.114 81 D CA 1.485 55.555 54.000 0.116 0.000 0.842 81 D CB 1.511 42.345 40.800 0.056 0.000 1.133 81 D HN 1.213 nan 8.370 nan 0.000 0.506 82 G N 0.556 109.519 108.800 0.271 0.000 2.350 82 G HA2 0.264 4.220 3.960 -0.007 0.000 0.282 82 G HA3 0.264 4.220 3.960 -0.007 0.000 0.282 82 G C -2.063 173.092 174.900 0.425 0.000 1.314 82 G CA -0.745 44.568 45.100 0.356 0.000 0.915 82 G HN 0.048 nan 8.290 nan 0.000 0.499 83 F N 0.561 120.644 119.950 0.223 0.000 2.669 83 F HA 0.645 5.167 4.527 -0.007 0.000 0.315 83 F C -0.557 175.379 175.800 0.226 0.000 1.109 83 F CA 0.350 58.454 58.000 0.173 0.000 1.028 83 F CB 1.808 40.880 39.000 0.120 0.000 1.287 83 F HN 1.096 nan 8.300 nan 0.000 0.452 84 T N 2.641 116.941 114.554 -0.424 0.000 2.909 84 T HA 0.632 4.978 4.350 -0.007 0.000 0.299 84 T C -1.486 173.037 174.700 -0.295 0.000 1.073 84 T CA -0.630 61.346 62.100 -0.208 0.000 0.999 84 T CB 1.979 70.808 68.868 -0.065 0.000 1.098 84 T HN 0.671 nan 8.240 nan 0.000 0.477 85 F N 4.136 124.000 119.950 -0.143 0.000 2.444 85 F HA 0.745 5.268 4.527 -0.006 0.000 0.342 85 F C -1.450 174.422 175.800 0.119 0.000 1.121 85 F CA -1.715 56.204 58.000 -0.135 0.000 0.997 85 F CB 0.841 39.808 39.000 -0.055 0.000 1.130 85 F HN 0.735 nan 8.300 nan 0.000 0.454 86 F N 4.679 124.015 119.950 -1.024 0.000 2.650 86 F HA 0.802 5.325 4.527 -0.008 0.000 0.320 86 F C -1.851 173.491 175.800 -0.763 0.000 1.091 86 F CA -1.915 55.661 58.000 -0.707 0.000 0.962 86 F CB 1.139 39.880 39.000 -0.432 0.000 1.363 86 F HN 0.258 nan 8.300 nan 0.000 0.482 87 I N 1.968 122.412 120.570 -0.210 0.000 2.418 87 I HA 0.772 4.938 4.170 -0.007 0.000 0.287 87 I C -0.444 175.661 176.117 -0.020 0.000 1.008 87 I CA -0.764 60.416 61.300 -0.200 0.000 1.104 87 I CB 1.481 39.432 38.000 -0.081 0.000 1.264 87 I HN 1.011 nan 8.210 nan 0.000 0.438 88 A N 6.819 129.625 122.820 -0.023 0.000 2.583 88 A HA 0.911 5.227 4.320 -0.007 0.000 0.289 88 A C -2.846 174.731 177.584 -0.011 0.000 1.151 88 A CA -1.424 50.631 52.037 0.031 0.000 0.695 88 A CB 1.056 20.131 19.000 0.124 0.000 1.290 88 A HN 0.437 nan 8.150 nan 0.000 0.419 89 P HA 0.255 nan 4.420 nan 0.000 0.269 89 P C 0.969 178.248 177.300 -0.035 0.000 1.215 89 P CA -0.359 62.727 63.100 -0.023 0.000 0.780 89 P CB 0.623 32.309 31.700 -0.024 0.000 0.898 90 V N 1.563 121.450 119.914 -0.046 0.000 2.392 90 V HA -0.250 3.866 4.120 -0.007 0.000 0.249 90 V C 1.191 177.251 176.094 -0.055 0.000 1.059 90 V CA 2.520 64.785 62.300 -0.058 0.000 1.051 90 V CB -1.280 30.504 31.823 -0.065 0.000 0.658 90 V HN 0.727 nan 8.190 nan 0.000 0.455 91 D N -1.110 119.262 120.400 -0.048 0.000 2.325 91 D HA 0.006 4.642 4.640 -0.007 0.000 0.234 91 D C 0.865 177.142 176.300 -0.039 0.000 1.122 91 D CA 0.117 54.090 54.000 -0.045 0.000 0.850 91 D CB -0.631 40.143 40.800 -0.043 0.000 0.921 91 D HN 0.288 nan 8.370 nan 0.000 0.513 92 T N 0.187 114.722 114.554 -0.032 0.000 2.933 92 T HA 0.033 4.379 4.350 -0.007 0.000 0.306 92 T C -0.038 174.649 174.700 -0.023 0.000 1.045 92 T CA 0.224 62.309 62.100 -0.024 0.000 1.143 92 T CB 0.348 69.228 68.868 0.020 0.000 1.003 92 T HN 0.115 nan 8.240 nan 0.000 0.540 93 K N 4.462 124.836 120.400 -0.044 0.000 2.400 93 K HA 0.547 4.863 4.320 -0.007 0.000 0.246 93 K C -2.731 173.826 176.600 -0.071 0.000 0.995 93 K CA -2.352 53.909 56.287 -0.043 0.000 0.840 93 K CB 1.888 34.362 32.500 -0.044 0.000 1.293 93 K HN 0.326 nan 8.250 nan 0.000 0.445 94 P HA 0.124 nan 4.420 nan 0.000 0.281 94 P C -0.731 176.507 177.300 -0.103 0.000 1.252 94 P CA -0.353 62.693 63.100 -0.090 0.000 0.778 94 P CB 1.003 32.677 31.700 -0.044 0.000 0.895 95 Q N 0.946 120.655 119.800 -0.152 0.000 2.931 95 Q HA 0.283 4.619 4.340 -0.007 0.000 0.198 95 Q C 0.158 176.098 176.000 -0.101 0.000 1.137 95 Q CA 0.061 55.777 55.803 -0.146 0.000 0.590 95 Q CB -0.740 27.870 28.738 -0.214 0.000 4.856 95 Q HN 0.300 nan 8.270 nan 0.000 0.348 96 T N 1.153 115.643 114.554 -0.107 0.000 2.869 96 T HA 0.431 4.777 4.350 -0.007 0.000 0.295 96 T C 0.477 175.234 174.700 0.094 0.000 0.987 96 T CA -0.069 62.012 62.100 -0.032 0.000 1.109 96 T CB 0.863 69.636 68.868 -0.158 0.000 0.932 96 T HN 0.527 nan 8.240 nan 0.000 0.518 97 G N 1.603 110.468 108.800 0.108 0.000 2.447 97 G HA2 0.444 4.400 3.960 -0.007 0.000 0.269 97 G HA3 0.444 4.400 3.960 -0.007 0.000 0.269 97 G C 1.087 176.096 174.900 0.182 0.000 1.455 97 G CA -0.101 45.069 45.100 0.117 0.000 1.061 97 G HN 1.102 nan 8.290 nan 0.000 0.545 98 G N -0.431 108.441 108.800 0.120 0.000 2.698 98 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.337 98 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.337 98 G C 1.597 176.575 174.900 0.131 0.000 1.286 98 G CA 1.454 46.613 45.100 0.098 0.000 1.000 98 G HN 1.791 nan 8.290 nan 0.000 0.547 99 G N -1.614 107.278 108.800 0.155 0.000 2.559 99 G HA2 0.122 4.078 3.960 -0.007 0.000 0.216 99 G HA3 0.122 4.078 3.960 -0.007 0.000 0.216 99 G C 1.368 176.344 174.900 0.126 0.000 1.126 99 G CA 1.491 46.742 45.100 0.251 0.000 0.778 99 G HN 0.580 nan 8.290 nan 0.000 0.543 100 Y N -0.425 119.970 120.300 0.158 0.000 2.546 100 Y HA 0.316 4.862 4.550 -0.006 0.000 0.287 100 Y C 1.649 177.558 175.900 0.014 0.000 1.158 100 Y CA -0.501 57.594 58.100 -0.008 0.000 1.307 100 Y CB 0.134 38.576 38.460 -0.030 0.000 1.036 100 Y HN 0.006 nan 8.280 nan 0.000 0.532 101 L N -0.453 120.863 121.223 0.155 0.000 4.040 101 L HA -0.355 3.981 4.340 -0.007 0.000 0.410 101 L C 1.466 178.321 176.870 -0.025 0.000 1.187 101 L CA 0.590 55.478 54.840 0.080 0.000 0.956 101 L CB -1.963 40.147 42.059 0.085 0.000 2.022 101 L HN 0.491 nan 8.230 nan 0.000 0.897 102 G N -1.102 107.683 108.800 -0.026 0.000 2.245 102 G HA2 -0.383 3.572 3.960 -0.007 0.000 0.264 102 G HA3 -0.383 3.572 3.960 -0.007 0.000 0.264 102 G C 0.600 175.312 174.900 -0.314 0.000 0.985 102 G CA 0.826 45.849 45.100 -0.127 0.000 0.625 102 G HN 1.009 nan 8.290 nan 0.000 0.536 103 V N -3.611 116.029 119.914 -0.457 0.000 3.661 103 V HA 0.740 4.855 4.120 -0.007 0.000 0.271 103 V C 0.908 176.442 176.094 -0.933 0.000 1.315 103 V CA 0.444 62.238 62.300 -0.844 0.000 1.072 103 V CB -0.382 30.660 31.823 -1.302 0.000 0.830 103 V HN 0.296 nan 8.190 nan 0.000 0.443 104 F N 0.639 120.466 119.950 -0.204 0.000 2.679 104 F HA 0.615 5.139 4.527 -0.006 0.000 0.341 104 F C 0.736 176.334 175.800 -0.337 0.000 1.095 104 F CA -1.011 56.855 58.000 -0.223 0.000 1.004 104 F CB 1.482 40.372 39.000 -0.184 0.000 1.388 104 F HN -0.218 nan 8.300 nan 0.000 0.505 105 N N -1.457 117.127 118.700 -0.193 0.000 2.113 105 N HA 0.173 4.909 4.740 -0.007 0.000 0.223 105 N C -1.013 174.109 175.510 -0.647 0.000 1.310 105 N CA 0.044 52.762 53.050 -0.554 0.000 0.896 105 N CB 1.030 39.331 38.487 -0.309 0.000 1.097 105 N HN 0.499 nan 8.380 nan 0.000 0.507 106 S N -0.543 114.961 115.700 -0.327 0.000 2.688 106 S HA 0.327 4.793 4.470 -0.007 0.000 0.275 106 S C -0.355 174.213 174.600 -0.053 0.000 1.175 106 S CA -0.925 57.207 58.200 -0.113 0.000 0.818 106 S CB 1.497 64.663 63.200 -0.056 0.000 1.157 106 S HN 0.174 nan 8.310 nan 0.000 0.482 107 K N -0.584 119.833 120.400 0.028 0.000 2.372 107 K HA 0.282 4.598 4.320 -0.007 0.000 0.200 107 K C -0.627 175.967 176.600 -0.011 0.000 1.022 107 K CA -0.309 55.953 56.287 -0.042 0.000 1.125 107 K CB 0.072 32.647 32.500 0.126 0.000 0.855 107 K HN 0.394 nan 8.250 nan 0.000 0.524 108 E N 1.716 121.919 120.200 0.005 0.000 2.229 108 E HA 0.009 4.354 4.350 -0.007 0.000 0.283 108 E C -1.095 175.536 176.600 0.051 0.000 1.030 108 E CA -0.839 55.586 56.400 0.040 0.000 0.836 108 E CB 0.569 30.296 29.700 0.044 0.000 1.068 108 E HN 0.167 nan 8.360 nan 0.000 0.401 109 Y N 2.849 123.116 120.300 -0.055 0.000 2.846 109 Y HA -0.141 4.405 4.550 -0.006 0.000 0.352 109 Y C 0.011 175.890 175.900 -0.036 0.000 1.298 109 Y CA 0.546 58.611 58.100 -0.059 0.000 1.634 109 Y CB 0.122 38.557 38.460 -0.041 0.000 1.214 109 Y HN 0.269 nan 8.280 nan 0.000 0.529 110 D N 6.427 126.692 120.400 -0.225 0.000 2.392 110 D HA 0.096 4.731 4.640 -0.007 0.000 0.228 110 D C 0.712 176.853 176.300 -0.264 0.000 1.074 110 D CA -0.660 53.258 54.000 -0.137 0.000 0.838 110 D CB 0.959 41.701 40.800 -0.096 0.000 1.067 110 D HN 0.605 nan 8.370 nan 0.000 0.511 111 K N 2.228 122.584 120.400 -0.074 0.000 2.147 111 K HA -0.141 4.175 4.320 -0.007 0.000 0.205 111 K C 1.261 177.836 176.600 -0.042 0.000 1.049 111 K CA 1.538 57.806 56.287 -0.031 0.000 0.936 111 K CB -1.322 31.267 32.500 0.149 0.000 0.722 111 K HN 0.439 nan 8.250 nan 0.000 0.446 112 T N -1.476 113.060 114.554 -0.030 0.000 3.051 112 T HA -0.086 4.260 4.350 -0.007 0.000 0.269 112 T C 2.110 176.787 174.700 -0.039 0.000 1.127 112 T CA 1.352 63.438 62.100 -0.022 0.000 1.107 112 T CB -0.251 68.605 68.868 -0.019 0.000 0.898 112 T HN 0.325 nan 8.240 nan 0.000 0.517 113 S N 1.674 117.336 115.700 -0.064 0.000 2.359 113 S HA -0.206 4.260 4.470 -0.007 0.000 0.224 113 S C 1.193 175.766 174.600 -0.044 0.000 1.035 113 S CA 1.641 59.809 58.200 -0.054 0.000 1.018 113 S CB -0.794 62.383 63.200 -0.038 0.000 0.876 113 S HN 0.750 nan 8.310 nan 0.000 0.448 114 Q N 0.824 120.602 119.800 -0.036 0.000 2.435 114 Q HA -0.130 4.206 4.340 -0.007 0.000 0.312 114 Q C -0.865 175.137 176.000 0.002 0.000 1.333 114 Q CA 0.762 56.563 55.803 -0.003 0.000 0.883 114 Q CB -2.270 26.475 28.738 0.012 0.000 1.170 114 Q HN 0.472 nan 8.270 nan 0.000 0.443 115 T N -0.110 114.454 114.554 0.017 0.000 2.881 115 T HA 0.545 4.891 4.350 -0.007 0.000 0.290 115 T C -0.252 174.511 174.700 0.105 0.000 1.000 115 T CA -0.597 61.510 62.100 0.011 0.000 0.978 115 T CB 2.022 70.786 68.868 -0.173 0.000 0.997 115 T HN 0.058 nan 8.240 nan 0.000 0.443 116 V N 2.647 122.622 119.914 0.102 0.000 2.398 116 V HA 0.834 4.950 4.120 -0.007 0.000 0.286 116 V C 0.052 176.245 176.094 0.164 0.000 1.026 116 V CA -0.644 61.745 62.300 0.147 0.000 0.868 116 V CB 1.263 33.162 31.823 0.127 0.000 0.982 116 V HN 1.095 nan 8.190 nan 0.000 0.443 117 A N 4.593 127.543 122.820 0.217 0.000 2.386 117 A HA 0.875 5.191 4.320 -0.007 0.000 0.311 117 A C -1.010 176.685 177.584 0.184 0.000 1.068 117 A CA -0.563 51.585 52.037 0.185 0.000 0.743 117 A CB 1.906 21.009 19.000 0.171 0.000 1.258 117 A HN 0.586 nan 8.150 nan 0.000 0.429 118 V N 2.304 122.338 119.914 0.200 0.000 2.483 118 V HA 0.523 4.639 4.120 -0.007 0.000 0.295 118 V C -0.125 175.946 176.094 -0.038 0.000 1.035 118 V CA -0.296 62.065 62.300 0.102 0.000 0.896 118 V CB 1.435 33.388 31.823 0.216 0.000 0.986 118 V HN 1.056 nan 8.190 nan 0.000 0.447 119 E N 3.536 123.584 120.200 -0.253 0.000 2.336 119 E HA 0.691 5.037 4.350 -0.007 0.000 0.267 119 E C -1.793 174.378 176.600 -0.716 0.000 0.906 119 E CA -0.804 55.453 56.400 -0.239 0.000 0.781 119 E CB 2.199 31.890 29.700 -0.015 0.000 1.261 119 E HN 0.375 nan 8.360 nan 0.000 0.436 120 F N 1.143 121.133 119.950 0.067 0.000 2.552 120 F HA 0.257 4.780 4.527 -0.007 0.000 0.369 120 F C -0.493 175.441 175.800 0.224 0.000 1.112 120 F CA -0.902 57.100 58.000 0.004 0.000 1.129 120 F CB 1.323 40.322 39.000 -0.001 0.000 1.360 120 F HN 0.413 nan 8.300 nan 0.000 0.473 121 D N 1.492 121.997 120.400 0.175 0.000 2.249 121 D HA 0.220 4.856 4.640 -0.007 0.000 0.246 121 D C 0.846 177.306 176.300 0.267 0.000 1.114 121 D CA -0.042 54.030 54.000 0.121 0.000 0.854 121 D CB 1.554 42.209 40.800 -0.241 0.000 1.132 121 D HN 0.534 nan 8.370 nan 0.000 0.461 122 T N 0.751 115.522 114.554 0.362 0.000 3.085 122 T HA 0.267 4.613 4.350 -0.007 0.000 0.264 122 T C 0.158 175.096 174.700 0.397 0.000 1.019 122 T CA -0.524 61.785 62.100 0.348 0.000 0.910 122 T CB -0.247 68.818 68.868 0.328 0.000 1.059 122 T HN 0.250 nan 8.240 nan 0.000 0.542 123 F N 1.607 121.677 119.950 0.199 0.000 2.605 123 F HA 0.491 5.014 4.527 -0.007 0.000 0.320 123 F C -1.570 174.368 175.800 0.230 0.000 1.159 123 F CA -1.996 56.119 58.000 0.191 0.000 0.999 123 F CB 1.333 40.426 39.000 0.154 0.000 1.258 123 F HN 0.127 nan 8.300 nan 0.000 0.464 124 Y N 5.763 125.781 120.300 -0.470 0.000 2.436 124 Y HA 0.351 4.897 4.550 -0.007 0.000 0.336 124 Y C -0.736 174.872 175.900 -0.486 0.000 1.049 124 Y CA 0.009 57.908 58.100 -0.335 0.000 1.294 124 Y CB 0.321 38.614 38.460 -0.279 0.000 1.179 124 Y HN 0.576 nan 8.280 nan 0.000 0.520 125 N N 5.145 123.425 118.700 -0.700 0.000 2.511 125 N HA 0.402 5.138 4.740 -0.007 0.000 0.249 125 N C 0.525 175.169 175.510 -1.443 0.000 0.971 125 N CA 0.160 52.647 53.050 -0.939 0.000 0.938 125 N CB 1.615 39.488 38.487 -1.024 0.000 1.131 125 N HN 0.808 nan 8.380 nan 0.000 0.505 126 A N 2.376 124.421 122.820 -1.292 0.000 1.917 126 A HA -0.229 4.087 4.320 -0.007 0.000 0.219 126 A C 2.151 179.288 177.584 -0.745 0.000 1.182 126 A CA 2.120 53.427 52.037 -1.217 0.000 0.633 126 A CB -0.759 17.971 19.000 -0.450 0.000 0.819 126 A HN 0.680 nan 8.150 nan 0.000 0.448 127 A N -2.049 120.344 122.820 -0.711 0.000 2.178 127 A HA 0.038 4.354 4.320 -0.007 0.000 0.218 127 A C 1.505 178.914 177.584 -0.291 0.000 1.157 127 A CA 1.674 53.439 52.037 -0.453 0.000 0.689 127 A CB -0.735 18.014 19.000 -0.419 0.000 0.787 127 A HN 1.361 nan 8.150 nan 0.000 0.465 128 W N -3.444 117.743 121.300 -0.188 0.000 1.359 128 W HA 0.377 5.033 4.660 -0.007 0.000 0.166 128 W C -0.956 175.497 176.519 -0.111 0.000 0.740 128 W CA -0.601 56.676 57.345 -0.113 0.000 0.749 128 W CB -0.073 29.338 29.460 -0.082 0.000 0.762 128 W HN -0.125 nan 8.180 nan 0.000 0.511 129 D N 3.310 123.593 120.400 -0.196 0.000 2.313 129 D HA 0.249 4.884 4.640 -0.007 0.000 0.247 129 D C -2.252 174.088 176.300 0.067 0.000 1.094 129 D CA -1.543 52.467 54.000 0.017 0.000 0.925 129 D CB 0.831 41.629 40.800 -0.003 0.000 1.188 129 D HN -0.302 nan 8.370 nan 0.000 0.430 130 P HA -0.070 nan 4.420 nan 0.000 0.258 130 P C 0.853 178.290 177.300 0.229 0.000 1.172 130 P CA 0.248 63.385 63.100 0.062 0.000 0.762 130 P CB 0.302 31.960 31.700 -0.070 0.000 0.764 131 S N 3.205 119.010 115.700 0.175 0.000 2.407 131 S HA -0.315 4.151 4.470 -0.007 0.000 0.235 131 S C 1.400 175.928 174.600 -0.121 0.000 1.036 131 S CA 1.754 60.006 58.200 0.087 0.000 1.013 131 S CB -1.445 61.785 63.200 0.051 0.000 0.820 131 S HN 0.700 nan 8.310 nan 0.000 0.476 132 N N 1.447 120.096 118.700 -0.086 0.000 2.585 132 N HA -0.158 4.578 4.740 -0.007 0.000 0.188 132 N C 0.396 175.786 175.510 -0.199 0.000 1.102 132 N CA 0.801 53.780 53.050 -0.118 0.000 0.920 132 N CB -0.501 37.956 38.487 -0.049 0.000 0.963 132 N HN 0.418 nan 8.380 nan 0.000 0.447 133 K N -0.305 119.883 120.400 -0.354 0.000 3.209 133 K HA -0.151 4.164 4.320 -0.007 0.000 0.289 133 K C -0.940 175.573 176.600 -0.145 0.000 1.191 133 K CA 0.959 56.951 56.287 -0.492 0.000 0.851 133 K CB -0.900 31.227 32.500 -0.622 0.000 1.242 133 K HN 0.569 nan 8.250 nan 0.000 0.480 134 E N 0.957 121.153 120.200 -0.008 0.000 2.283 134 E HA 0.224 4.570 4.350 -0.007 0.000 0.271 134 E C 0.068 176.846 176.600 0.297 0.000 1.031 134 E CA -0.687 55.769 56.400 0.093 0.000 0.868 134 E CB 1.002 30.753 29.700 0.085 0.000 1.094 134 E HN 0.113 nan 8.360 nan 0.000 0.401 135 R N 2.048 122.681 120.500 0.222 0.000 2.543 135 R HA 0.142 4.478 4.340 -0.007 0.000 0.277 135 R C 0.179 176.767 176.300 0.480 0.000 1.074 135 R CA 0.135 56.398 56.100 0.272 0.000 1.076 135 R CB 0.365 30.649 30.300 -0.027 0.000 0.993 135 R HN 0.613 nan 8.270 nan 0.000 0.459 136 H N 0.705 120.109 119.070 0.556 0.000 3.046 136 H HA 0.322 4.874 4.556 -0.007 0.000 0.361 136 H C -0.907 174.650 175.328 0.383 0.000 1.235 136 H CA -0.897 55.437 56.048 0.476 0.000 1.146 136 H CB 0.985 30.911 29.762 0.273 0.000 1.859 136 H HN 0.360 nan 8.280 nan 0.000 0.548 137 I N 1.402 122.125 120.570 0.255 0.000 2.365 137 I HA 0.489 4.655 4.170 -0.007 0.000 0.291 137 I C 0.605 176.734 176.117 0.020 0.000 1.004 137 I CA -0.128 61.097 61.300 -0.125 0.000 1.311 137 I CB 1.584 39.508 38.000 -0.126 0.000 1.401 137 I HN 0.774 nan 8.210 nan 0.000 0.491 138 G N 6.577 115.340 108.800 -0.061 0.000 2.659 138 G HA2 0.641 4.597 3.960 -0.007 0.000 0.296 138 G HA3 0.641 4.597 3.960 -0.007 0.000 0.296 138 G C -1.170 173.725 174.900 -0.008 0.000 1.369 138 G CA -0.433 44.702 45.100 0.059 0.000 0.937 138 G HN 0.275 nan 8.290 nan 0.000 0.485 139 I N 2.009 122.600 120.570 0.034 0.000 2.339 139 I HA 0.391 4.556 4.170 -0.007 0.000 0.290 139 I C -1.000 175.149 176.117 0.054 0.000 0.994 139 I CA -1.181 60.152 61.300 0.054 0.000 1.191 139 I CB 1.170 39.209 38.000 0.066 0.000 1.343 139 I HN 0.340 nan 8.210 nan 0.000 0.458 140 D N 6.080 126.518 120.400 0.064 0.000 2.575 140 D HA 0.609 5.245 4.640 -0.007 0.000 0.236 140 D C -0.581 175.745 176.300 0.043 0.000 1.075 140 D CA -0.410 53.589 54.000 -0.002 0.000 0.860 140 D CB 3.084 43.815 40.800 -0.116 0.000 1.475 140 D HN 0.061 nan 8.370 nan 0.000 0.474 141 V N 1.462 121.362 119.914 -0.023 0.000 2.577 141 V HA 0.282 4.398 4.120 -0.007 0.000 0.303 141 V C 0.622 176.627 176.094 -0.148 0.000 1.042 141 V CA -0.918 61.394 62.300 0.020 0.000 0.872 141 V CB 1.164 33.048 31.823 0.100 0.000 0.998 141 V HN 0.730 nan 8.190 nan 0.000 0.423 142 N N 1.796 120.400 118.700 -0.160 0.000 2.661 142 N HA -0.212 4.524 4.740 -0.007 0.000 0.249 142 N C 0.063 175.272 175.510 -0.501 0.000 1.142 142 N CA 1.162 53.990 53.050 -0.370 0.000 0.727 142 N CB -0.231 37.655 38.487 -1.002 0.000 1.099 142 N HN 0.828 nan 8.380 nan 0.000 0.558 143 S N -1.063 114.140 115.700 -0.829 0.000 2.558 143 S HA 0.371 4.837 4.470 -0.007 0.000 0.277 143 S C 0.072 173.894 174.600 -1.296 0.000 1.143 143 S CA -0.859 56.856 58.200 -0.809 0.000 0.865 143 S CB 1.254 64.253 63.200 -0.336 0.000 1.102 143 S HN 0.090 nan 8.310 nan 0.000 0.454 144 I N 2.300 122.319 120.570 -0.920 0.000 3.176 144 I HA 0.251 4.416 4.170 -0.007 0.000 0.275 144 I C 0.744 176.523 176.117 -0.564 0.000 1.298 144 I CA 0.877 61.726 61.300 -0.752 0.000 1.445 144 I CB -0.226 37.337 38.000 -0.729 0.000 1.075 144 I HN 0.488 nan 8.210 nan 0.000 0.482 145 K N 1.884 122.064 120.400 -0.366 0.000 2.262 145 K HA 0.200 4.515 4.320 -0.007 0.000 0.288 145 K C -0.056 176.497 176.600 -0.077 0.000 1.090 145 K CA -0.054 56.163 56.287 -0.116 0.000 0.918 145 K CB 0.352 32.837 32.500 -0.025 0.000 1.139 145 K HN 0.156 nan 8.250 nan 0.000 0.462 146 S N 1.343 117.035 115.700 -0.013 0.000 2.558 146 S HA -0.066 4.400 4.470 -0.007 0.000 0.293 146 S C 1.734 176.345 174.600 0.018 0.000 1.292 146 S CA -0.441 57.764 58.200 0.009 0.000 1.063 146 S CB 0.736 63.976 63.200 0.066 0.000 0.831 146 S HN 0.520 nan 8.310 nan 0.000 0.499 147 V N -0.919 119.007 119.914 0.021 0.000 3.380 147 V HA 0.201 4.317 4.120 -0.007 0.000 0.268 147 V C 0.483 176.597 176.094 0.034 0.000 1.168 147 V CA 0.809 63.128 62.300 0.031 0.000 1.156 147 V CB -1.102 30.746 31.823 0.042 0.000 0.785 147 V HN 0.752 nan 8.190 nan 0.000 0.487 148 N N -0.293 118.431 118.700 0.040 0.000 2.815 148 N HA 0.466 5.201 4.740 -0.007 0.000 0.253 148 N C -0.882 174.661 175.510 0.056 0.000 1.202 148 N CA 0.492 53.567 53.050 0.043 0.000 0.925 148 N CB 2.117 40.630 38.487 0.042 0.000 1.622 148 N HN 0.544 nan 8.380 nan 0.000 0.497 149 T N -0.837 113.753 114.554 0.060 0.000 2.841 149 T HA 0.685 5.030 4.350 -0.007 0.000 0.296 149 T C -1.263 173.498 174.700 0.101 0.000 1.166 149 T CA -0.758 61.398 62.100 0.093 0.000 1.007 149 T CB 2.365 71.272 68.868 0.064 0.000 1.253 149 T HN 0.288 nan 8.240 nan 0.000 0.511 150 K N 0.805 121.298 120.400 0.155 0.000 2.513 150 K HA 0.542 4.858 4.320 -0.007 0.000 0.251 150 K C -1.114 175.650 176.600 0.273 0.000 0.939 150 K CA -0.530 55.861 56.287 0.173 0.000 0.793 150 K CB 2.569 35.160 32.500 0.152 0.000 1.241 150 K HN 0.770 nan 8.250 nan 0.000 0.431 151 S N 2.395 118.247 115.700 0.253 0.000 2.499 151 S HA 0.472 4.938 4.470 -0.007 0.000 0.279 151 S C -0.783 174.030 174.600 0.355 0.000 1.219 151 S CA -0.622 57.763 58.200 0.309 0.000 1.062 151 S CB 0.434 63.749 63.200 0.192 0.000 0.978 151 S HN 0.542 nan 8.310 nan 0.000 0.489 152 W N 3.820 125.232 121.300 0.187 0.000 2.936 152 W HA 0.584 5.240 4.660 -0.007 0.000 0.338 152 W C -1.563 175.060 176.519 0.175 0.000 1.121 152 W CA -0.727 56.736 57.345 0.197 0.000 1.209 152 W CB 0.946 30.564 29.460 0.264 0.000 1.420 152 W HN 0.339 nan 8.180 nan 0.000 0.516 153 N N 5.104 123.595 118.700 -0.349 0.000 2.527 153 N HA 0.170 4.906 4.740 -0.007 0.000 0.236 153 N C -0.827 174.261 175.510 -0.703 0.000 0.999 153 N CA -0.529 52.237 53.050 -0.474 0.000 0.935 153 N CB 1.319 39.670 38.487 -0.227 0.000 1.132 153 N HN 0.668 nan 8.380 nan 0.000 0.511 154 L N 2.285 122.939 121.223 -0.947 0.000 2.706 154 L HA -0.115 4.221 4.340 -0.007 0.000 0.282 154 L C 0.179 176.843 176.870 -0.345 0.000 1.219 154 L CA 0.889 55.332 54.840 -0.661 0.000 0.935 154 L CB 0.020 41.824 42.059 -0.425 0.000 1.204 154 L HN 0.432 nan 8.230 nan 0.000 0.491 155 Q N 5.448 125.085 119.800 -0.271 0.000 2.569 155 Q HA 0.159 4.495 4.340 -0.007 0.000 0.226 155 Q C -0.187 175.742 176.000 -0.117 0.000 1.136 155 Q CA -0.159 55.451 55.803 -0.322 0.000 0.947 155 Q CB 0.081 28.438 28.738 -0.635 0.000 1.218 155 Q HN 0.754 nan 8.270 nan 0.000 0.547 156 N N 1.006 119.646 118.700 -0.101 0.000 2.374 156 N HA -0.083 4.652 4.740 -0.007 0.000 0.269 156 N C 0.762 176.243 175.510 -0.047 0.000 1.310 156 N CA 1.007 54.024 53.050 -0.055 0.000 0.877 156 N CB 0.226 38.669 38.487 -0.074 0.000 1.096 156 N HN 0.843 nan 8.380 nan 0.000 0.484 157 G N 2.191 110.975 108.800 -0.027 0.000 2.213 157 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.236 157 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.236 157 G C 0.117 175.003 174.900 -0.024 0.000 0.991 157 G CA -0.065 45.017 45.100 -0.030 0.000 0.629 157 G HN 0.600 nan 8.290 nan 0.000 0.517 158 E N 0.466 120.671 120.200 0.008 0.000 2.314 158 E HA 0.676 5.021 4.350 -0.007 0.000 0.262 158 E C 0.716 177.316 176.600 -0.001 0.000 1.093 158 E CA -0.514 55.915 56.400 0.048 0.000 0.908 158 E CB 0.354 30.133 29.700 0.131 0.000 1.091 158 E HN 0.313 nan 8.360 nan 0.000 0.425 159 R N 0.990 121.473 120.500 -0.027 0.000 2.215 159 R HA 0.545 4.880 4.340 -0.007 0.000 0.336 159 R C -0.800 175.369 176.300 -0.218 0.000 0.996 159 R CA -0.666 55.346 56.100 -0.148 0.000 0.847 159 R CB 1.365 31.613 30.300 -0.088 0.000 1.127 159 R HN 0.432 nan 8.270 nan 0.000 0.465 160 A N 3.824 126.359 122.820 -0.475 0.000 2.327 160 A HA 0.299 4.615 4.320 -0.007 0.000 0.283 160 A C -0.334 177.031 177.584 -0.366 0.000 1.127 160 A CA -0.588 51.066 52.037 -0.638 0.000 0.810 160 A CB 0.390 18.803 19.000 -0.978 0.000 1.066 160 A HN 0.802 nan 8.150 nan 0.000 0.492 161 N N 0.591 119.114 118.700 -0.296 0.000 2.417 161 N HA 0.509 5.245 4.740 -0.007 0.000 0.274 161 N C -1.131 174.217 175.510 -0.271 0.000 0.987 161 N CA -0.515 52.407 53.050 -0.213 0.000 0.912 161 N CB 2.070 40.468 38.487 -0.149 0.000 1.177 161 N HN 0.373 nan 8.380 nan 0.000 0.490 162 V N 2.183 121.849 119.914 -0.414 0.000 2.667 162 V HA 0.547 4.663 4.120 -0.007 0.000 0.308 162 V C -0.189 175.612 176.094 -0.488 0.000 1.048 162 V CA -0.717 61.263 62.300 -0.534 0.000 0.928 162 V CB 1.983 33.191 31.823 -1.026 0.000 1.004 162 V HN 0.290 nan 8.190 nan 0.000 0.444 163 V N 4.992 124.726 119.914 -0.300 0.000 2.638 163 V HA 0.548 4.664 4.120 -0.007 0.000 0.306 163 V C -0.622 175.387 176.094 -0.143 0.000 1.052 163 V CA -0.353 61.824 62.300 -0.207 0.000 0.885 163 V CB 1.963 33.711 31.823 -0.125 0.000 0.999 163 V HN 0.691 nan 8.190 nan 0.000 0.424 164 I N 3.711 124.216 120.570 -0.109 0.000 2.465 164 I HA 0.829 4.995 4.170 -0.007 0.000 0.291 164 I C 0.071 176.177 176.117 -0.018 0.000 1.014 164 I CA -0.430 60.849 61.300 -0.035 0.000 1.093 164 I CB 1.987 39.974 38.000 -0.021 0.000 1.267 164 I HN 0.735 nan 8.210 nan 0.000 0.431 165 A N 6.050 128.837 122.820 -0.055 0.000 2.454 165 A HA 0.832 5.148 4.320 -0.007 0.000 0.302 165 A C -1.663 175.788 177.584 -0.222 0.000 1.079 165 A CA -0.419 51.541 52.037 -0.128 0.000 0.731 165 A CB 1.645 20.580 19.000 -0.108 0.000 1.299 165 A HN 0.565 nan 8.150 nan 0.000 0.413 166 F N 1.967 121.563 119.950 -0.589 0.000 2.556 166 F HA 0.649 5.172 4.527 -0.006 0.000 0.314 166 F C -0.797 174.793 175.800 -0.349 0.000 1.106 166 F CA -0.753 56.900 58.000 -0.577 0.000 0.911 166 F CB 1.927 40.285 39.000 -1.070 0.000 1.190 166 F HN 0.549 nan 8.300 nan 0.000 0.448 167 N N 3.854 121.847 118.700 -1.178 0.000 2.372 167 N HA 0.502 5.238 4.740 -0.007 0.000 0.285 167 N C -0.210 174.761 175.510 -0.899 0.000 1.008 167 N CA -0.013 52.602 53.050 -0.726 0.000 0.880 167 N CB 2.037 40.256 38.487 -0.447 0.000 1.239 167 N HN 0.775 nan 8.380 nan 0.000 0.484 168 A N 2.827 125.423 122.820 -0.374 0.000 2.178 168 A HA 0.264 4.580 4.320 -0.007 0.000 0.211 168 A C 1.642 179.172 177.584 -0.090 0.000 1.157 168 A CA 1.033 53.006 52.037 -0.106 0.000 0.780 168 A CB -0.288 18.791 19.000 0.132 0.000 0.828 168 A HN 0.701 nan 8.150 nan 0.000 0.476 169 A N -1.730 121.012 122.820 -0.130 0.000 2.072 169 A HA 0.121 4.437 4.320 -0.007 0.000 0.216 169 A C 1.924 179.447 177.584 -0.102 0.000 1.156 169 A CA 1.852 53.836 52.037 -0.089 0.000 0.701 169 A CB -0.253 18.701 19.000 -0.076 0.000 0.816 169 A HN 0.299 nan 8.150 nan 0.000 0.458 170 T N -1.377 113.076 114.554 -0.168 0.000 2.975 170 T HA 0.155 4.501 4.350 -0.007 0.000 0.261 170 T C 0.457 175.055 174.700 -0.170 0.000 0.984 170 T CA 0.130 62.136 62.100 -0.157 0.000 0.911 170 T CB -0.369 68.398 68.868 -0.169 0.000 1.127 170 T HN 0.634 nan 8.240 nan 0.000 0.514 171 N N 0.828 119.379 118.700 -0.247 0.000 2.693 171 N HA -0.134 4.602 4.740 -0.007 0.000 0.249 171 N C -0.679 174.758 175.510 -0.123 0.000 1.119 171 N CA -0.095 52.873 53.050 -0.137 0.000 0.717 171 N CB -0.682 37.831 38.487 0.043 0.000 1.071 171 N HN 0.182 nan 8.380 nan 0.000 0.555 172 V N 1.670 121.371 119.914 -0.355 0.000 2.394 172 V HA 0.412 4.528 4.120 -0.007 0.000 0.282 172 V C 0.141 176.103 176.094 -0.220 0.000 1.031 172 V CA -0.595 61.587 62.300 -0.196 0.000 0.881 172 V CB 1.665 33.388 31.823 -0.167 0.000 0.982 172 V HN 0.119 nan 8.190 nan 0.000 0.451 173 L N 6.164 127.416 121.223 0.048 0.000 2.287 173 L HA 0.764 5.099 4.340 -0.007 0.000 0.287 173 L C 0.279 177.176 176.870 0.045 0.000 1.022 173 L CA 0.445 55.369 54.840 0.140 0.000 0.814 173 L CB 1.667 43.884 42.059 0.263 0.000 1.217 173 L HN 0.877 nan 8.230 nan 0.000 0.420 174 T N 2.396 116.952 114.554 0.004 0.000 2.908 174 T HA 0.821 5.166 4.350 -0.007 0.000 0.290 174 T C -0.885 173.824 174.700 0.015 0.000 1.034 174 T CA -0.704 61.397 62.100 0.001 0.000 1.010 174 T CB 1.661 70.511 68.868 -0.029 0.000 1.068 174 T HN 0.347 nan 8.240 nan 0.000 0.481 175 V N 3.003 122.930 119.914 0.022 0.000 2.483 175 V HA 0.731 4.847 4.120 -0.007 0.000 0.297 175 V C 0.258 176.365 176.094 0.022 0.000 1.027 175 V CA -0.665 61.656 62.300 0.035 0.000 0.855 175 V CB 1.557 33.411 31.823 0.052 0.000 0.995 175 V HN 1.294 nan 8.190 nan 0.000 0.424 176 T N 3.170 117.723 114.554 -0.002 0.000 2.893 176 T HA 0.812 5.158 4.350 -0.007 0.000 0.291 176 T C -1.067 173.620 174.700 -0.022 0.000 1.028 176 T CA -0.659 61.441 62.100 0.000 0.000 0.995 176 T CB 1.931 70.791 68.868 -0.014 0.000 1.051 176 T HN 0.563 nan 8.240 nan 0.000 0.470 177 L N 1.942 123.160 121.223 -0.007 0.000 2.365 177 L HA 0.773 5.109 4.340 -0.007 0.000 0.273 177 L C -0.900 175.923 176.870 -0.079 0.000 1.000 177 L CA -0.349 54.447 54.840 -0.073 0.000 0.819 177 L CB 2.161 44.184 42.059 -0.061 0.000 1.284 177 L HN 0.907 nan 8.230 nan 0.000 0.418 178 T N 2.924 117.379 114.554 -0.165 0.000 2.848 178 T HA 0.486 4.832 4.350 -0.007 0.000 0.285 178 T C -1.306 173.267 174.700 -0.211 0.000 0.995 178 T CA -0.215 61.825 62.100 -0.100 0.000 0.970 178 T CB 0.929 69.760 68.868 -0.062 0.000 0.976 178 T HN 0.288 nan 8.240 nan 0.000 0.441 179 Y N 3.586 123.906 120.300 0.033 0.000 2.361 179 Y HA 0.332 4.878 4.550 -0.007 0.000 0.332 179 Y C -0.984 174.919 175.900 0.005 0.000 1.101 179 Y CA -1.969 56.141 58.100 0.017 0.000 1.137 179 Y CB 1.253 39.738 38.460 0.042 0.000 1.207 179 Y HN 0.450 nan 8.280 nan 0.000 0.463 180 P HA -0.136 nan 4.420 nan 0.000 0.215 180 P C -0.553 176.790 177.300 0.072 0.000 1.153 180 P CA 1.392 64.544 63.100 0.087 0.000 0.853 180 P CB 0.616 32.355 31.700 0.064 0.000 0.788 181 N N 0.000 118.747 118.700 0.078 0.000 1.763 181 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 181 N CA 0.000 53.073 53.050 0.039 0.000 0.885 181 N CB 0.000 38.491 38.487 0.007 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667