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 2x5a_1_T DATA FIRST_RESID 1 DATA SEQUENCE MVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 2.810 122.667 119.914 -0.094 0.000 3.133 2 V HA 0.601 4.721 4.120 0.000 0.000 0.305 2 V C 0.730 176.740 176.094 -0.140 0.000 1.084 2 V CA -0.752 61.492 62.300 -0.094 0.000 1.089 2 V CB 1.132 32.922 31.823 -0.055 0.000 1.073 2 V HN 0.836 nan 8.190 nan 0.000 0.477 3 R N 2.475 122.883 120.500 -0.153 0.000 2.491 3 R HA 0.145 4.485 4.340 0.000 0.000 0.283 3 R C -0.888 175.283 176.300 -0.216 0.000 1.072 3 R CA -0.018 55.950 56.100 -0.219 0.000 1.048 3 R CB 0.577 30.763 30.300 -0.189 0.000 0.983 3 R HN 0.725 nan 8.270 nan 0.000 0.450 4 Q N 4.235 123.909 119.800 -0.209 0.000 2.341 4 Q HA 0.258 4.598 4.340 0.000 0.000 0.268 4 Q C -1.262 174.715 176.000 -0.040 0.000 1.013 4 Q CA -0.645 55.085 55.803 -0.121 0.000 0.798 4 Q CB 1.564 30.255 28.738 -0.079 0.000 1.253 4 Q HN 0.448 nan 8.270 nan 0.000 0.457 5 Y N 1.144 121.474 120.300 0.050 0.000 2.342 5 Y HA 0.432 4.982 4.550 0.000 0.000 0.334 5 Y C 0.226 176.123 175.900 -0.004 0.000 1.067 5 Y CA -0.466 57.668 58.100 0.056 0.000 1.128 5 Y CB 1.426 39.897 38.460 0.017 0.000 1.200 5 Y HN 0.224 nan 8.280 nan 0.000 0.464 6 K N 3.691 124.235 120.400 0.240 0.000 2.482 6 K HA 0.501 4.821 4.320 0.000 0.000 0.251 6 K C -1.538 175.207 176.600 0.241 0.000 0.936 6 K CA -0.757 55.632 56.287 0.170 0.000 0.791 6 K CB 2.305 34.933 32.500 0.213 0.000 1.213 6 K HN 0.408 nan 8.250 nan 0.000 0.428 7 I N 3.468 124.116 120.570 0.129 0.000 2.336 7 I HA 0.248 4.418 4.170 0.000 0.000 0.292 7 I C -0.129 176.103 176.117 0.191 0.000 0.991 7 I CA -0.341 61.060 61.300 0.168 0.000 1.227 7 I CB 1.014 39.053 38.000 0.064 0.000 1.366 7 I HN 0.558 nan 8.210 nan 0.000 0.466 8 H N 4.396 123.522 119.070 0.094 0.000 2.529 8 H HA 0.229 4.785 4.556 0.000 0.000 0.348 8 H C 0.734 176.067 175.328 0.010 0.000 1.079 8 H CA -0.356 55.734 56.048 0.069 0.000 1.198 8 H CB 2.119 31.900 29.762 0.032 0.000 1.521 8 H HN 0.601 nan 8.280 nan 0.000 0.514 9 T N -0.000 114.620 114.554 0.111 0.000 2.698 9 T HA -0.158 4.192 4.350 0.000 0.000 0.260 9 T C 0.941 175.593 174.700 -0.080 0.000 1.044 9 T CA 0.803 62.911 62.100 0.013 0.000 1.149 9 T CB 0.014 68.909 68.868 0.044 0.000 0.864 9 T HN 0.380 nan 8.240 nan 0.000 0.419 10 N N 1.188 119.862 118.700 -0.043 0.000 2.790 10 N HA 0.253 4.993 4.740 0.000 0.000 0.256 10 N C -0.950 174.523 175.510 -0.061 0.000 1.409 10 N CA -0.499 52.493 53.050 -0.096 0.000 0.799 10 N CB 0.104 38.549 38.487 -0.070 0.000 1.170 10 N HN 0.311 nan 8.380 nan 0.000 0.507 11 L N 2.495 123.666 121.223 -0.087 0.000 2.490 11 L HA 0.160 4.500 4.340 0.000 0.000 0.274 11 L C 0.062 176.805 176.870 -0.211 0.000 1.201 11 L CA 1.414 56.149 54.840 -0.175 0.000 0.869 11 L CB 0.124 41.967 42.059 -0.360 0.000 1.123 11 L HN 0.880 nan 8.230 nan 0.000 0.484 12 D N 1.095 121.348 120.400 -0.244 0.000 3.070 12 D HA -0.117 4.523 4.640 0.000 0.000 0.210 12 D C -0.164 176.126 176.300 -0.017 0.000 1.103 12 D CA 1.112 55.049 54.000 -0.105 0.000 0.980 12 D CB -1.600 39.188 40.800 -0.020 0.000 1.100 12 D HN 0.859 nan 8.370 nan 0.000 0.423 13 G N -2.249 106.532 108.800 -0.031 0.000 2.605 13 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 13 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 13 G C 0.971 175.865 174.900 -0.011 0.000 1.304 13 G CA 0.024 45.117 45.100 -0.012 0.000 0.941 13 G HN 0.443 nan 8.290 nan 0.000 0.475 14 T N -2.195 112.353 114.554 -0.010 0.000 2.857 14 T HA -0.096 4.254 4.350 0.000 0.000 0.266 14 T C 1.098 175.794 174.700 -0.006 0.000 1.048 14 T CA 1.618 63.709 62.100 -0.016 0.000 1.139 14 T CB -0.319 68.532 68.868 -0.028 0.000 0.874 14 T HN 0.525 nan 8.240 nan 0.000 0.455 15 D N 1.184 121.585 120.400 0.002 0.000 3.038 15 D HA 0.256 4.896 4.640 0.000 0.000 0.243 15 D C -0.548 175.753 176.300 0.002 0.000 1.245 15 D CA -0.540 53.462 54.000 0.004 0.000 0.871 15 D CB -0.396 40.412 40.800 0.013 0.000 1.089 15 D HN 0.246 nan 8.370 nan 0.000 0.464 16 D N 1.054 121.454 120.400 -0.000 0.000 2.479 16 D HA 0.074 4.714 4.640 0.000 0.000 0.218 16 D C -0.519 175.773 176.300 -0.014 0.000 1.131 16 D CA -0.616 53.389 54.000 0.009 0.000 0.916 16 D CB 0.455 41.278 40.800 0.037 0.000 1.022 16 D HN 0.096 nan 8.370 nan 0.000 0.515 17 K N 2.693 123.090 120.400 -0.006 0.000 2.368 17 K HA 0.265 4.585 4.320 0.000 0.000 0.282 17 K C -0.879 175.679 176.600 -0.071 0.000 1.035 17 K CA -0.468 55.788 56.287 -0.052 0.000 0.973 17 K CB 0.724 33.217 32.500 -0.011 0.000 0.957 17 K HN 0.160 nan 8.250 nan 0.000 0.474 18 V N 4.994 124.786 119.914 -0.204 0.000 2.435 18 V HA 0.287 4.407 4.120 0.000 0.000 0.290 18 V C -0.938 175.008 176.094 -0.248 0.000 1.030 18 V CA -0.848 61.290 62.300 -0.271 0.000 0.881 18 V CB 0.925 32.501 31.823 -0.412 0.000 0.983 18 V HN 0.742 nan 8.190 nan 0.000 0.445 19 W N 2.324 123.526 121.300 -0.163 0.000 2.294 19 W HA 0.414 5.074 4.660 0.000 0.000 0.314 19 W C 0.168 176.580 176.519 -0.179 0.000 1.044 19 W CA -0.521 56.755 57.345 -0.115 0.000 1.284 19 W CB 1.001 30.476 29.460 0.025 0.000 1.231 19 W HN 0.482 nan 8.180 nan 0.000 0.419 20 D N 3.205 123.589 120.400 -0.026 0.000 2.470 20 D HA 0.025 4.665 4.640 0.000 0.000 0.226 20 D C 1.211 177.450 176.300 -0.101 0.000 1.196 20 D CA 0.065 54.026 54.000 -0.066 0.000 0.979 20 D CB 0.907 41.654 40.800 -0.088 0.000 1.059 20 D HN 0.295 nan 8.370 nan 0.000 0.515 21 V N 1.531 121.343 119.914 -0.170 0.000 2.809 21 V HA -0.089 4.031 4.120 0.000 0.000 0.256 21 V C 1.936 177.903 176.094 -0.212 0.000 1.080 21 V CA 1.111 63.211 62.300 -0.334 0.000 1.102 21 V CB -0.748 30.572 31.823 -0.839 0.000 0.705 21 V HN 0.314 nan 8.190 nan 0.000 0.475 22 T N 0.895 115.386 114.554 -0.104 0.000 2.851 22 T HA -0.015 4.335 4.350 0.000 0.000 0.262 22 T C 1.856 176.481 174.700 -0.125 0.000 1.043 22 T CA 1.722 63.766 62.100 -0.093 0.000 1.140 22 T CB -0.261 68.584 68.868 -0.038 0.000 0.872 22 T HN 0.520 nan 8.240 nan 0.000 0.446 23 N N 0.444 119.077 118.700 -0.111 0.000 2.428 23 N HA 0.135 4.875 4.740 0.000 0.000 0.181 23 N C 1.370 176.798 175.510 -0.137 0.000 1.028 23 N CA 0.358 53.337 53.050 -0.117 0.000 0.877 23 N CB -0.510 37.922 38.487 -0.092 0.000 1.064 23 N HN 0.352 nan 8.380 nan 0.000 0.434 24 G N 1.615 110.347 108.800 -0.113 0.000 2.661 24 G HA2 -0.068 3.892 3.960 0.000 0.000 0.272 24 G HA3 -0.068 3.892 3.960 0.000 0.000 0.272 24 G C 1.037 175.912 174.900 -0.041 0.000 1.296 24 G CA -0.171 44.878 45.100 -0.085 0.000 0.998 24 G HN 0.054 nan 8.290 nan 0.000 0.553 25 K N -1.320 119.097 120.400 0.029 0.000 2.057 25 K HA -0.050 4.270 4.320 0.000 0.000 0.207 25 K C 1.082 177.819 176.600 0.229 0.000 1.049 25 K CA 0.461 56.837 56.287 0.150 0.000 0.931 25 K CB -0.426 32.149 32.500 0.124 0.000 0.714 25 K HN 0.144 nan 8.250 nan 0.000 0.440 26 V N 2.499 122.455 119.914 0.070 0.000 2.383 26 V HA 0.151 4.271 4.120 0.000 0.000 0.275 26 V C -0.373 175.634 176.094 -0.145 0.000 1.036 26 V CA -0.462 61.770 62.300 -0.112 0.000 0.889 26 V CB 0.799 32.312 31.823 -0.517 0.000 0.985 26 V HN 0.183 nan 8.190 nan 0.000 0.459 27 R N 5.456 125.964 120.500 0.014 0.000 2.599 27 R HA 0.521 4.861 4.340 0.000 0.000 0.295 27 R C -1.555 174.777 176.300 0.053 0.000 0.963 27 R CA -0.673 55.391 56.100 -0.061 0.000 0.883 27 R CB 2.065 32.337 30.300 -0.047 0.000 1.171 27 R HN 0.483 nan 8.270 nan 0.000 0.450 28 F N 2.754 122.507 119.950 -0.329 0.000 2.404 28 F HA 0.414 4.941 4.527 0.000 0.000 0.354 28 F C -0.310 175.411 175.800 -0.132 0.000 1.122 28 F CA -1.026 56.832 58.000 -0.238 0.000 1.080 28 F CB 0.600 39.215 39.000 -0.642 0.000 1.131 28 F HN 0.360 nan 8.300 nan 0.000 0.471 29 Y N -0.130 120.442 120.300 0.453 0.000 2.576 29 Y HA 0.320 4.870 4.550 0.000 0.000 0.346 29 Y C -0.085 176.034 175.900 0.365 0.000 1.018 29 Y CA -1.575 56.759 58.100 0.391 0.000 1.050 29 Y CB 1.338 39.965 38.460 0.279 0.000 1.280 29 Y HN 0.489 nan 8.280 nan 0.000 0.474 30 Q N 1.435 121.519 119.800 0.473 0.000 2.434 30 Q HA -0.177 4.163 4.340 0.000 0.000 0.366 30 Q C -2.531 173.556 176.000 0.144 0.000 1.398 30 Q CA -0.253 55.711 55.803 0.269 0.000 1.074 30 Q CB -0.973 27.874 28.738 0.181 0.000 1.236 30 Q HN 0.230 nan 8.270 nan 0.000 0.329 31 P HA -0.077 nan 4.420 nan 0.000 0.268 31 P C 0.726 177.921 177.300 -0.175 0.000 1.204 31 P CA 0.528 63.446 63.100 -0.303 0.000 0.768 31 P CB 1.356 32.919 31.700 -0.227 0.000 0.842 32 S N 2.821 118.371 115.700 -0.249 0.000 2.354 32 S HA -0.155 4.315 4.470 0.000 0.000 0.219 32 S C 0.790 175.350 174.600 -0.068 0.000 1.035 32 S CA 1.045 59.170 58.200 -0.125 0.000 1.037 32 S CB -0.617 62.503 63.200 -0.134 0.000 0.956 32 S HN 0.599 nan 8.310 nan 0.000 0.428 33 N N -0.539 118.111 118.700 -0.083 0.000 2.425 33 N HA 0.449 5.189 4.740 0.000 0.000 0.289 33 N C -0.634 174.880 175.510 0.007 0.000 1.074 33 N CA -0.430 52.617 53.050 -0.005 0.000 0.905 33 N CB 1.640 40.135 38.487 0.012 0.000 1.586 33 N HN 0.245 nan 8.380 nan 0.000 0.490 34 L N 1.110 122.393 121.223 0.099 0.000 2.693 34 L HA 0.466 4.806 4.340 0.000 0.000 0.235 34 L C 1.545 178.579 176.870 0.274 0.000 1.127 34 L CA -0.162 54.786 54.840 0.181 0.000 0.914 34 L CB 0.223 42.408 42.059 0.211 0.000 1.193 34 L HN 0.551 nan 8.230 nan 0.000 0.502 35 G N 0.801 109.779 108.800 0.297 0.000 2.580 35 G HA2 0.483 4.443 3.960 0.000 0.000 0.225 35 G HA3 0.483 4.443 3.960 0.000 0.000 0.225 35 G C -0.567 174.523 174.900 0.318 0.000 1.521 35 G CA -0.103 45.278 45.100 0.469 0.000 1.068 35 G HN 0.032 nan 8.290 nan 0.000 0.564 36 L N -3.799 117.569 121.223 0.243 0.000 2.568 36 L HA 0.699 5.039 4.340 0.000 0.000 0.257 36 L C -0.916 175.997 176.870 0.071 0.000 1.024 36 L CA -1.095 53.828 54.840 0.137 0.000 0.854 36 L CB 1.690 43.847 42.059 0.163 0.000 1.460 36 L HN 0.496 nan 8.230 nan 0.000 0.409 37 Q N 0.040 119.865 119.800 0.041 0.000 2.377 37 Q HA 0.847 5.188 4.340 0.000 0.000 0.271 37 Q C -1.052 174.958 176.000 0.017 0.000 1.077 37 Q CA -0.787 55.029 55.803 0.022 0.000 0.820 37 Q CB 2.413 31.159 28.738 0.014 0.000 1.347 37 Q HN 0.746 nan 8.270 nan 0.000 0.444 38 S N 0.454 116.161 115.700 0.012 0.000 2.547 38 S HA 0.517 4.987 4.470 0.000 0.000 0.281 38 S C -1.393 173.213 174.600 0.010 0.000 1.118 38 S CA -0.528 57.679 58.200 0.011 0.000 0.947 38 S CB 1.777 64.984 63.200 0.011 0.000 1.053 38 S HN 0.531 nan 8.310 nan 0.000 0.482 39 T N 3.552 118.112 114.554 0.011 0.000 2.874 39 T HA 0.379 4.729 4.350 0.000 0.000 0.321 39 T C 0.579 175.290 174.700 0.018 0.000 1.075 39 T CA -0.648 61.461 62.100 0.014 0.000 0.966 39 T CB -0.261 68.614 68.868 0.013 0.000 1.001 39 T HN 0.678 nan 8.240 nan 0.000 0.476 40 N N 4.166 122.879 118.700 0.022 0.000 2.463 40 N HA -0.039 4.701 4.740 0.000 0.000 0.181 40 N C -0.026 175.506 175.510 0.037 0.000 1.078 40 N CA 0.002 53.067 53.050 0.025 0.000 0.902 40 N CB -0.004 38.496 38.487 0.021 0.000 0.970 40 N HN 0.679 nan 8.380 nan 0.000 0.451 41 N N 0.949 119.678 118.700 0.048 0.000 2.725 41 N HA -0.182 4.558 4.740 0.000 0.000 0.251 41 N C -0.724 174.848 175.510 0.104 0.000 1.031 41 N CA 0.565 53.657 53.050 0.070 0.000 0.720 41 N CB -1.803 36.713 38.487 0.049 0.000 0.930 41 N HN 0.409 nan 8.380 nan 0.000 0.543 42 I N 0.246 120.877 120.570 0.101 0.000 2.347 42 I HA 0.126 4.296 4.170 0.000 0.000 0.294 42 I C 0.692 176.909 176.117 0.168 0.000 1.090 42 I CA -0.157 61.203 61.300 0.100 0.000 1.314 42 I CB 0.429 38.453 38.000 0.040 0.000 1.423 42 I HN 0.142 nan 8.210 nan 0.000 0.503 43 W N 7.548 128.846 121.300 -0.003 0.000 2.520 43 W HA 0.431 5.091 4.660 0.000 0.000 0.323 43 W C -1.112 175.406 176.519 -0.002 0.000 1.062 43 W CA -0.648 56.695 57.345 -0.003 0.000 1.215 43 W CB 1.581 31.039 29.460 -0.003 0.000 1.340 43 W HN 0.470 nan 8.180 nan 0.000 0.516 44 Q N 3.218 122.584 119.800 -0.723 0.000 2.330 44 Q HA 0.272 4.612 4.340 0.000 0.000 0.269 44 Q C -0.553 175.139 176.000 -0.514 0.000 1.022 44 Q CA -0.526 55.003 55.803 -0.456 0.000 0.796 44 Q CB 2.378 30.904 28.738 -0.352 0.000 1.271 44 Q HN 0.377 nan 8.270 nan 0.000 0.450 45 S N 1.623 117.207 115.700 -0.194 0.000 2.498 45 S HA 0.363 4.833 4.470 0.000 0.000 0.317 45 S C 0.005 174.567 174.600 -0.063 0.000 1.090 45 S CA -0.742 57.411 58.200 -0.078 0.000 1.089 45 S CB 1.053 64.289 63.200 0.060 0.000 0.997 45 S HN 0.846 nan 8.310 nan 0.000 0.470 46 N N 1.961 120.624 118.700 -0.062 0.000 2.714 46 N HA -0.194 4.546 4.740 0.000 0.000 0.253 46 N C 1.136 176.614 175.510 -0.053 0.000 1.024 46 N CA 1.597 54.620 53.050 -0.045 0.000 0.726 46 N CB -1.267 37.210 38.487 -0.017 0.000 0.908 46 N HN 1.796 nan 8.380 nan 0.000 0.542 47 G N -0.883 107.869 108.800 -0.080 0.000 2.328 47 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 47 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 47 G C 0.394 175.254 174.900 -0.068 0.000 1.014 47 G CA 0.561 45.617 45.100 -0.074 0.000 0.620 47 G HN 1.029 nan 8.290 nan 0.000 0.530 48 I N 0.273 120.809 120.570 -0.057 0.000 2.395 48 I HA 0.673 4.844 4.170 0.000 0.000 0.289 48 I C 0.571 176.658 176.117 -0.049 0.000 1.023 48 I CA 0.028 61.304 61.300 -0.041 0.000 1.350 48 I CB 1.065 39.052 38.000 -0.021 0.000 1.409 48 I HN 0.229 nan 8.210 nan 0.000 0.507 49 G N 6.015 114.792 108.800 -0.039 0.000 2.322 49 G HA2 0.525 4.485 3.960 0.000 0.000 0.309 49 G HA3 0.525 4.485 3.960 0.000 0.000 0.309 49 G C -0.730 174.169 174.900 -0.002 0.000 1.121 49 G CA -0.411 44.668 45.100 -0.035 0.000 0.886 49 G HN 0.550 nan 8.290 nan 0.000 0.447 50 V N 4.125 124.051 119.914 0.021 0.000 2.417 50 V HA 0.467 4.587 4.120 0.000 0.000 0.291 50 V C 0.158 176.288 176.094 0.060 0.000 1.024 50 V CA -0.698 61.631 62.300 0.049 0.000 0.861 50 V CB 1.640 33.511 31.823 0.080 0.000 0.985 50 V HN 0.824 nan 8.190 nan 0.000 0.436 51 M N 3.909 123.536 119.600 0.045 0.000 2.205 51 M HA 0.592 5.072 4.480 0.000 0.000 0.344 51 M C 0.782 177.108 176.300 0.043 0.000 1.085 51 M CA -0.201 55.125 55.300 0.044 0.000 1.001 51 M CB 1.467 34.084 32.600 0.028 0.000 1.626 51 M HN 0.801 nan 8.290 nan 0.000 0.442 52 G N 2.247 111.076 108.800 0.048 0.000 3.022 52 G HA2 0.284 4.244 3.960 0.000 0.000 0.157 52 G HA3 0.284 4.244 3.960 0.000 0.000 0.157 52 G C -0.508 174.408 174.900 0.026 0.000 1.691 52 G CA 0.090 45.212 45.100 0.037 0.000 1.079 52 G HN 0.698 nan 8.290 nan 0.000 0.549 53 T N -1.546 113.020 114.554 0.020 0.000 2.792 53 T HA 0.569 4.919 4.350 0.000 0.000 0.280 53 T C -0.211 174.498 174.700 0.014 0.000 0.990 53 T CA -0.778 61.330 62.100 0.014 0.000 0.960 53 T CB 1.627 70.500 68.868 0.009 0.000 0.939 53 T HN 0.713 nan 8.240 nan 0.000 0.439 54 R N 1.657 122.166 120.500 0.013 0.000 2.220 54 R HA 0.486 4.826 4.340 0.000 0.000 0.340 54 R C -0.644 175.661 176.300 0.009 0.000 1.076 54 R CA -0.581 55.526 56.100 0.013 0.000 0.920 54 R CB 0.056 30.364 30.300 0.014 0.000 1.062 54 R HN 0.546 nan 8.270 nan 0.000 0.469 55 S N 4.842 120.546 115.700 0.006 0.000 2.405 55 S HA 0.102 4.572 4.470 0.000 0.000 0.291 55 S C 0.220 174.821 174.600 0.002 0.000 1.137 55 S CA -0.848 57.352 58.200 0.000 0.000 1.061 55 S CB 0.460 63.658 63.200 -0.004 0.000 1.001 55 S HN 0.676 nan 8.310 nan 0.000 0.507 56 I N 4.444 125.016 120.570 0.003 0.000 2.349 56 I HA 0.088 4.259 4.170 0.000 0.000 0.302 56 I C 0.093 176.209 176.117 -0.001 0.000 1.180 56 I CA 0.375 61.680 61.300 0.009 0.000 1.405 56 I CB -0.752 37.261 38.000 0.021 0.000 1.474 56 I HN 0.551 nan 8.210 nan 0.000 0.632 57 T N 6.417 120.970 114.554 -0.002 0.000 2.907 57 T HA 0.272 4.622 4.350 0.000 0.000 0.298 57 T C -0.055 174.639 174.700 -0.011 0.000 1.017 57 T CA -0.527 61.566 62.100 -0.011 0.000 1.118 57 T CB 0.629 69.492 68.868 -0.008 0.000 0.948 57 T HN 0.401 nan 8.240 nan 0.000 0.531 58 Q N 2.934 122.716 119.800 -0.030 0.000 2.322 58 Q HA 0.399 4.739 4.340 0.000 0.000 0.265 58 Q C -2.366 173.608 176.000 -0.044 0.000 0.985 58 Q CA -2.029 53.746 55.803 -0.045 0.000 0.849 58 Q CB 1.887 30.573 28.738 -0.086 0.000 1.274 58 Q HN 0.471 nan 8.270 nan 0.000 0.449 59 P HA 0.219 nan 4.420 nan 0.000 0.284 59 P C -0.519 176.749 177.300 -0.053 0.000 1.258 59 P CA -0.596 62.483 63.100 -0.036 0.000 0.824 59 P CB 1.133 32.821 31.700 -0.021 0.000 1.038 60 Q N 0.670 120.444 119.800 -0.043 0.000 2.369 60 Q HA 0.121 4.461 4.340 0.000 0.000 0.295 60 Q C -0.141 175.816 176.000 -0.071 0.000 1.075 60 Q CA 0.578 56.358 55.803 -0.039 0.000 0.941 60 Q CB 0.102 28.820 28.738 -0.033 0.000 1.260 60 Q HN 0.414 nan 8.270 nan 0.000 0.417 61 I N 1.750 122.281 120.570 -0.065 0.000 2.362 61 I HA 0.224 4.394 4.170 0.000 0.000 0.289 61 I C -0.148 175.851 176.117 -0.197 0.000 0.994 61 I CA -0.269 60.914 61.300 -0.194 0.000 1.158 61 I CB 1.424 39.274 38.000 -0.250 0.000 1.315 61 I HN 0.534 nan 8.210 nan 0.000 0.451 62 E N 6.869 126.880 120.200 -0.314 0.000 2.155 62 E HA 0.454 4.804 4.350 0.000 0.000 0.264 62 E C -1.603 174.788 176.600 -0.349 0.000 0.886 62 E CA -0.586 55.674 56.400 -0.234 0.000 0.752 62 E CB 1.152 30.771 29.700 -0.136 0.000 1.133 62 E HN 0.334 nan 8.360 nan 0.000 0.414 63 F N 2.531 122.378 119.950 -0.172 0.000 2.458 63 F HA 0.362 4.889 4.527 0.000 0.000 0.330 63 F C 0.704 176.440 175.800 -0.107 0.000 1.082 63 F CA -0.849 57.027 58.000 -0.207 0.000 0.995 63 F CB 1.399 40.038 39.000 -0.601 0.000 1.170 63 F HN 0.219 nan 8.300 nan 0.000 0.478 64 K N 3.314 123.857 120.400 0.239 0.000 2.250 64 K HA 0.316 4.636 4.320 0.000 0.000 0.285 64 K C -0.939 175.836 176.600 0.292 0.000 1.097 64 K CA -0.445 55.976 56.287 0.223 0.000 0.913 64 K CB 0.320 32.966 32.500 0.243 0.000 1.179 64 K HN 0.568 nan 8.250 nan 0.000 0.462 65 L N 3.764 125.116 121.223 0.215 0.000 2.283 65 L HA 0.261 4.601 4.340 0.000 0.000 0.287 65 L C -0.896 176.100 176.870 0.209 0.000 1.073 65 L CA -0.062 54.927 54.840 0.248 0.000 0.822 65 L CB 0.641 42.836 42.059 0.226 0.000 1.186 65 L HN 0.450 nan 8.230 nan 0.000 0.436 66 E N 2.555 122.896 120.200 0.235 0.000 2.195 66 E HA 0.490 4.840 4.350 0.000 0.000 0.271 66 E C -0.611 175.973 176.600 -0.027 0.000 0.923 66 E CA -0.434 56.021 56.400 0.093 0.000 0.790 66 E CB 1.795 31.557 29.700 0.103 0.000 1.155 66 E HN 0.677 nan 8.360 nan 0.000 0.402 67 T N -0.907 113.561 114.554 -0.143 0.000 2.895 67 T HA 0.520 4.870 4.350 0.000 0.000 0.283 67 T C -0.203 174.310 174.700 -0.312 0.000 1.014 67 T CA -0.614 61.428 62.100 -0.097 0.000 1.037 67 T CB 0.461 69.321 68.868 -0.014 0.000 1.006 67 T HN 0.331 nan 8.240 nan 0.000 0.468 68 F N 0.924 120.921 119.950 0.080 0.000 2.881 68 F HA 0.454 4.981 4.527 0.000 0.000 0.343 68 F C 1.491 177.326 175.800 0.059 0.000 1.233 68 F CA -1.023 57.022 58.000 0.075 0.000 1.262 68 F CB 0.257 39.298 39.000 0.069 0.000 0.980 68 F HN 0.964 nan 8.300 nan 0.000 0.506 69 G N 0.245 109.134 108.800 0.149 0.000 2.716 69 G HA2 0.105 4.065 3.960 0.000 0.000 0.251 69 G HA3 0.105 4.065 3.960 0.000 0.000 0.251 69 G C 0.668 175.626 174.900 0.097 0.000 1.224 69 G CA -0.198 44.970 45.100 0.113 0.000 0.891 69 G HN 0.484 nan 8.290 nan 0.000 0.561 70 E N -1.099 119.146 120.200 0.076 0.000 2.364 70 E HA 0.133 4.483 4.350 0.000 0.000 0.196 70 E C 1.001 177.628 176.600 0.046 0.000 0.990 70 E CA 0.622 57.059 56.400 0.061 0.000 0.886 70 E CB 0.479 30.210 29.700 0.052 0.000 0.866 70 E HN 0.452 nan 8.360 nan 0.000 0.493 71 S N -1.084 114.643 115.700 0.045 0.000 2.685 71 S HA 0.317 4.787 4.470 0.000 0.000 0.282 71 S C 0.559 175.178 174.600 0.032 0.000 1.159 71 S CA -0.832 57.389 58.200 0.035 0.000 0.833 71 S CB 1.035 64.259 63.200 0.040 0.000 1.151 71 S HN 0.042 nan 8.310 nan 0.000 0.485 72 L N 0.756 121.993 121.223 0.023 0.000 2.083 72 L HA -0.051 4.289 4.340 0.000 0.000 0.209 72 L C 2.817 179.786 176.870 0.165 0.000 1.083 72 L CA 1.822 56.672 54.840 0.018 0.000 0.752 72 L CB -0.378 41.698 42.059 0.028 0.000 0.899 72 L HN 0.994 nan 8.230 nan 0.000 0.433 73 E N -0.017 120.267 120.200 0.141 0.000 2.051 73 E HA -0.313 4.037 4.350 0.000 0.000 0.192 73 E C 2.019 178.707 176.600 0.147 0.000 0.991 73 E CA 1.600 58.087 56.400 0.146 0.000 0.799 73 E CB 0.036 29.784 29.700 0.079 0.000 0.748 73 E HN 0.441 nan 8.360 nan 0.000 0.449 74 E N -0.124 120.140 120.200 0.106 0.000 2.106 74 E HA -0.165 4.185 4.350 0.000 0.000 0.192 74 E C 1.908 178.571 176.600 0.106 0.000 0.984 74 E CA 0.969 57.426 56.400 0.096 0.000 0.806 74 E CB 0.096 29.841 29.700 0.075 0.000 0.750 74 E HN 0.265 nan 8.360 nan 0.000 0.458 75 N N -0.443 118.319 118.700 0.103 0.000 2.216 75 N HA -0.139 4.601 4.740 0.000 0.000 0.183 75 N C 1.553 177.105 175.510 0.070 0.000 1.017 75 N CA 0.888 53.999 53.050 0.101 0.000 0.861 75 N CB -0.168 38.412 38.487 0.155 0.000 0.986 75 N HN 0.249 nan 8.380 nan 0.000 0.428 76 Y N 1.481 121.857 120.300 0.127 0.000 2.242 76 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 76 Y C 2.643 178.557 175.900 0.024 0.000 1.137 76 Y CA 1.072 59.224 58.100 0.086 0.000 1.181 76 Y CB -0.236 38.275 38.460 0.084 0.000 0.989 76 Y HN 0.037 nan 8.280 nan 0.000 0.527 77 Q N 0.180 120.099 119.800 0.198 0.000 2.230 77 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 77 Q C 1.842 177.917 176.000 0.125 0.000 0.963 77 Q CA 1.304 57.189 55.803 0.137 0.000 0.866 77 Q CB -0.331 28.477 28.738 0.116 0.000 0.931 77 Q HN 0.524 nan 8.270 nan 0.000 0.452 78 L N -1.130 120.153 121.223 0.099 0.000 2.023 78 L HA -0.109 4.231 4.340 0.000 0.000 0.205 78 L C 2.318 179.219 176.870 0.052 0.000 1.073 78 L CA 0.798 55.706 54.840 0.114 0.000 0.745 78 L CB -0.475 41.629 42.059 0.074 0.000 0.900 78 L HN 0.276 nan 8.230 nan 0.000 0.435 79 M N 0.021 119.560 119.600 -0.102 0.000 2.106 79 M HA -0.278 4.202 4.480 0.000 0.000 0.259 79 M C 2.328 178.610 176.300 -0.030 0.000 1.068 79 M CA 1.805 57.007 55.300 -0.164 0.000 1.100 79 M CB -0.871 31.438 32.600 -0.485 0.000 1.351 79 M HN 0.219 nan 8.290 nan 0.000 0.404 80 K N 0.009 120.425 120.400 0.026 0.000 2.025 80 K HA -0.172 4.148 4.320 0.000 0.000 0.207 80 K C 1.500 178.133 176.600 0.055 0.000 1.049 80 K CA 1.491 57.807 56.287 0.048 0.000 0.933 80 K CB 0.057 32.603 32.500 0.076 0.000 0.714 80 K HN 0.208 nan 8.250 nan 0.000 0.438 81 D N 0.050 120.519 120.400 0.115 0.000 2.097 81 D HA -0.156 4.484 4.640 0.000 0.000 0.197 81 D C 1.706 178.092 176.300 0.144 0.000 0.984 81 D CA 0.907 55.022 54.000 0.191 0.000 0.826 81 D CB -0.263 40.728 40.800 0.318 0.000 0.973 81 D HN 0.158 nan 8.370 nan 0.000 0.460 82 F N 1.783 121.592 119.950 -0.234 0.000 2.060 82 F HA -0.199 4.328 4.527 0.000 0.000 0.295 82 F C 2.252 177.772 175.800 -0.467 0.000 1.120 82 F CA 1.079 58.594 58.000 -0.809 0.000 1.205 82 F CB -0.552 37.868 39.000 -0.967 0.000 0.986 82 F HN -0.233 nan 8.300 nan 0.000 0.470 83 V N 1.165 120.865 119.914 -0.356 0.000 2.332 83 V HA -0.339 3.781 4.120 0.000 0.000 0.248 83 V C 2.161 178.103 176.094 -0.253 0.000 1.055 83 V CA 2.162 64.257 62.300 -0.342 0.000 1.038 83 V CB -0.972 30.758 31.823 -0.155 0.000 0.651 83 V HN 0.393 nan 8.190 nan 0.000 0.450 84 N N 0.180 118.791 118.700 -0.148 0.000 2.244 84 N HA -0.132 4.608 4.740 0.000 0.000 0.183 84 N C 1.508 176.964 175.510 -0.089 0.000 1.016 84 N CA 1.347 54.346 53.050 -0.085 0.000 0.866 84 N CB -0.385 38.087 38.487 -0.025 0.000 0.980 84 N HN 0.472 nan 8.380 nan 0.000 0.430 85 D N 0.786 121.116 120.400 -0.117 0.000 2.144 85 D HA -0.012 4.628 4.640 0.000 0.000 0.200 85 D C 2.001 178.214 176.300 -0.144 0.000 0.978 85 D CA 0.453 54.411 54.000 -0.069 0.000 0.833 85 D CB -0.119 40.706 40.800 0.041 0.000 0.961 85 D HN 0.301 nan 8.370 nan 0.000 0.470 86 I N 0.123 120.520 120.570 -0.287 0.000 2.439 86 I HA -0.179 3.991 4.170 0.000 0.000 0.251 86 I C 2.109 178.160 176.117 -0.109 0.000 1.139 86 I CA 0.586 61.751 61.300 -0.225 0.000 1.438 86 I CB -0.027 37.778 38.000 -0.325 0.000 1.085 86 I HN -0.025 nan 8.210 nan 0.000 0.427 87 L N 0.161 121.320 121.223 -0.107 0.000 2.179 87 L HA -0.118 4.222 4.340 0.000 0.000 0.208 87 L C 2.800 179.651 176.870 -0.032 0.000 1.096 87 L CA 1.216 56.022 54.840 -0.057 0.000 0.779 87 L CB -0.643 41.382 42.059 -0.056 0.000 0.922 87 L HN 0.313 nan 8.230 nan 0.000 0.443 88 S N -0.759 114.921 115.700 -0.033 0.000 2.383 88 S HA -0.100 4.370 4.470 0.000 0.000 0.229 88 S C 0.984 175.576 174.600 -0.014 0.000 1.030 88 S CA 0.827 59.018 58.200 -0.015 0.000 1.002 88 S CB -0.273 62.924 63.200 -0.006 0.000 0.829 88 S HN 0.168 nan 8.310 nan 0.000 0.467 89 K N 2.073 122.455 120.400 -0.029 0.000 2.156 89 K HA 0.253 4.573 4.320 0.000 0.000 0.271 89 K C 1.008 177.603 176.600 -0.008 0.000 0.995 89 K CA -0.360 55.900 56.287 -0.046 0.000 0.890 89 K CB 1.574 34.007 32.500 -0.112 0.000 1.073 89 K HN 0.514 nan 8.250 nan 0.000 0.454 90 K N 1.515 121.943 120.400 0.047 0.000 2.209 90 K HA -0.110 4.210 4.320 0.000 0.000 0.204 90 K C 0.314 177.061 176.600 0.245 0.000 1.048 90 K CA 1.172 57.541 56.287 0.137 0.000 0.940 90 K CB -0.359 32.244 32.500 0.172 0.000 0.729 90 K HN 0.492 nan 8.250 nan 0.000 0.451 91 F N -1.759 118.209 119.950 0.030 0.000 2.608 91 F HA 0.567 5.094 4.527 0.000 0.000 0.309 91 F C -1.510 174.321 175.800 0.053 0.000 1.103 91 F CA -1.516 56.511 58.000 0.045 0.000 0.954 91 F CB 1.607 40.630 39.000 0.038 0.000 1.267 91 F HN -0.344 nan 8.300 nan 0.000 0.444 92 V N 2.513 122.471 119.914 0.074 0.000 2.384 92 V HA 0.398 4.518 4.120 0.000 0.000 0.287 92 V C -0.262 175.871 176.094 0.065 0.000 1.020 92 V CA -0.518 61.773 62.300 -0.015 0.000 0.850 92 V CB 1.829 33.659 31.823 0.011 0.000 0.987 92 V HN 0.946 nan 8.190 nan 0.000 0.436 93 T N 6.793 121.386 114.554 0.065 0.000 2.761 93 T HA 0.399 4.749 4.350 0.000 0.000 0.296 93 T C -0.244 174.568 174.700 0.187 0.000 0.934 93 T CA -0.029 62.169 62.100 0.163 0.000 1.091 93 T CB 0.730 69.662 68.868 0.106 0.000 0.896 93 T HN 0.386 nan 8.240 nan 0.000 0.515 94 L N 2.916 124.255 121.223 0.193 0.000 2.379 94 L HA 0.539 4.879 4.340 0.000 0.000 0.269 94 L C 0.076 177.146 176.870 0.333 0.000 1.084 94 L CA -0.329 54.642 54.840 0.219 0.000 0.802 94 L CB 1.185 43.318 42.059 0.125 0.000 1.175 94 L HN 0.672 nan 8.230 nan 0.000 0.448 95 E N 2.945 123.338 120.200 0.323 0.000 2.216 95 E HA 0.155 4.505 4.350 0.000 0.000 0.260 95 E C -2.003 174.766 176.600 0.281 0.000 0.880 95 E CA -0.734 55.756 56.400 0.150 0.000 0.765 95 E CB 0.978 30.766 29.700 0.146 0.000 1.174 95 E HN 0.587 nan 8.360 nan 0.000 0.417 96 Y N 4.299 124.607 120.300 0.014 0.000 2.454 96 Y HA 0.266 4.816 4.550 0.000 0.000 0.345 96 Y C -0.847 175.007 175.900 -0.078 0.000 0.970 96 Y CA -0.753 57.365 58.100 0.031 0.000 1.204 96 Y CB 0.933 39.225 38.460 -0.279 0.000 1.122 96 Y HN 0.579 nan 8.280 nan 0.000 0.514 97 Q N 4.347 124.101 119.800 -0.077 0.000 2.353 97 Q HA 0.667 5.007 4.340 0.000 0.000 0.268 97 Q C -1.028 174.650 176.000 -0.536 0.000 1.045 97 Q CA -0.551 55.068 55.803 -0.308 0.000 0.811 97 Q CB 1.741 30.376 28.738 -0.171 0.000 1.305 97 Q HN 0.799 nan 8.270 nan 0.000 0.447 98 T N -1.086 112.994 114.554 -0.790 0.000 2.681 98 T HA 0.295 4.645 4.350 0.000 0.000 0.296 98 T C 0.492 174.855 174.700 -0.563 0.000 1.157 98 T CA -0.719 60.914 62.100 -0.778 0.000 1.025 98 T CB 0.911 69.050 68.868 -1.214 0.000 1.441 98 T HN 0.600 nan 8.240 nan 0.000 0.504 99 E N 0.091 120.039 120.200 -0.420 0.000 2.118 99 E HA -0.108 4.242 4.350 0.000 0.000 0.195 99 E C 1.852 178.299 176.600 -0.254 0.000 0.992 99 E CA 1.888 58.126 56.400 -0.270 0.000 0.804 99 E CB -0.529 29.052 29.700 -0.197 0.000 0.741 99 E HN 0.720 nan 8.360 nan 0.000 0.458 100 I N -2.014 118.356 120.570 -0.333 0.000 2.867 100 I HA 0.137 4.307 4.170 0.000 0.000 0.265 100 I C 0.525 176.566 176.117 -0.126 0.000 1.162 100 I CA -0.151 61.033 61.300 -0.192 0.000 1.471 100 I CB 0.198 38.146 38.000 -0.086 0.000 1.123 100 I HN -0.111 nan 8.210 nan 0.000 0.440 101 F N 0.422 120.242 119.950 -0.217 0.000 2.629 101 F HA 0.699 5.226 4.527 0.000 0.000 0.316 101 F C -0.739 174.887 175.800 -0.289 0.000 1.081 101 F CA -1.356 56.501 58.000 -0.239 0.000 0.954 101 F CB 1.226 40.054 39.000 -0.288 0.000 1.337 101 F HN -0.107 nan 8.300 nan 0.000 0.474 102 Q N 2.913 122.758 119.800 0.075 0.000 2.533 102 Q HA 0.604 4.944 4.340 0.000 0.000 0.251 102 Q C -1.787 174.100 176.000 -0.188 0.000 0.966 102 Q CA -0.655 55.095 55.803 -0.088 0.000 0.714 102 Q CB 2.019 30.693 28.738 -0.107 0.000 1.284 102 Q HN 0.873 nan 8.270 nan 0.000 0.478 103 V N 0.212 119.964 119.914 -0.271 0.000 3.096 103 V HA 0.733 4.853 4.120 0.000 0.000 0.319 103 V C -1.119 174.717 176.094 -0.430 0.000 1.103 103 V CA -0.692 61.446 62.300 -0.271 0.000 1.016 103 V CB 1.421 33.118 31.823 -0.208 0.000 1.090 103 V HN 0.572 nan 8.190 nan 0.000 0.449 104 Y N -0.170 120.149 120.300 0.031 0.000 2.545 104 Y HA 0.872 5.422 4.550 0.000 0.000 0.348 104 Y C 0.203 176.196 175.900 0.155 0.000 1.002 104 Y CA -0.390 57.674 58.100 -0.061 0.000 1.039 104 Y CB 2.362 40.445 38.460 -0.629 0.000 1.271 104 Y HN 1.062 nan 8.280 nan 0.000 0.467 105 A N 0.876 123.943 122.820 0.412 0.000 2.386 105 A HA 0.651 4.971 4.320 0.000 0.000 0.311 105 A C -1.516 176.263 177.584 0.325 0.000 1.068 105 A CA -0.810 51.382 52.037 0.257 0.000 0.743 105 A CB 0.902 19.821 19.000 -0.135 0.000 1.258 105 A HN 0.678 nan 8.150 nan 0.000 0.429 106 D N 2.635 123.222 120.400 0.312 0.000 2.540 106 D HA 0.365 5.005 4.640 0.000 0.000 0.251 106 D C -0.131 176.285 176.300 0.192 0.000 1.159 106 D CA 0.267 54.466 54.000 0.331 0.000 0.974 106 D CB 0.434 41.412 40.800 0.297 0.000 0.996 106 D HN 0.449 nan 8.370 nan 0.000 0.512 107 L N 0.733 122.029 121.223 0.123 0.000 2.436 107 L HA 0.506 4.846 4.340 0.000 0.000 0.265 107 L C 0.747 177.753 176.870 0.227 0.000 1.168 107 L CA -0.550 54.339 54.840 0.081 0.000 0.815 107 L CB 0.734 42.658 42.059 -0.223 0.000 1.109 107 L HN 0.148 nan 8.230 nan 0.000 0.462 108 A N 3.397 126.382 122.820 0.276 0.000 2.331 108 A HA 0.442 4.762 4.320 0.000 0.000 0.320 108 A C -0.541 177.229 177.584 0.311 0.000 1.138 108 A CA -0.591 51.603 52.037 0.260 0.000 0.790 108 A CB 1.260 20.349 19.000 0.147 0.000 1.206 108 A HN 0.621 nan 8.150 nan 0.000 0.470 109 L N 3.388 124.751 121.223 0.233 0.000 2.597 109 L HA 0.234 4.574 4.340 0.000 0.000 0.271 109 L C 0.988 177.810 176.870 -0.081 0.000 1.157 109 L CA 0.849 55.688 54.840 -0.002 0.000 0.928 109 L CB 0.561 42.585 42.059 -0.058 0.000 1.216 109 L HN 0.901 nan 8.230 nan 0.000 0.481 110 A N 4.746 127.469 122.820 -0.161 0.000 1.887 110 A HA 0.059 4.379 4.320 0.000 0.000 0.210 110 A C 0.357 177.861 177.584 -0.134 0.000 1.221 110 A CA 0.593 52.566 52.037 -0.107 0.000 0.635 110 A CB 0.094 19.050 19.000 -0.073 0.000 0.881 110 A HN 0.762 nan 8.150 nan 0.000 0.456 111 D N -2.256 118.023 120.400 -0.202 0.000 2.937 111 D HA 0.447 5.087 4.640 0.000 0.000 0.215 111 D C -1.656 174.528 176.300 -0.193 0.000 1.274 111 D CA -0.184 53.722 54.000 -0.157 0.000 0.869 111 D CB 2.016 42.751 40.800 -0.108 0.000 1.675 111 D HN 0.183 nan 8.370 nan 0.000 0.538 112 V N 2.809 122.642 119.914 -0.135 0.000 2.789 112 V HA 0.806 4.926 4.120 0.000 0.000 0.311 112 V C -0.681 175.389 176.094 -0.041 0.000 1.073 112 V CA -0.157 62.082 62.300 -0.102 0.000 0.921 112 V CB 2.035 33.794 31.823 -0.108 0.000 1.009 112 V HN 0.815 nan 8.190 nan 0.000 0.426 113 T N 3.051 117.601 114.554 -0.008 0.000 2.855 113 T HA 0.652 5.002 4.350 0.000 0.000 0.281 113 T C -0.746 174.001 174.700 0.080 0.000 1.007 113 T CA -0.763 61.353 62.100 0.026 0.000 1.009 113 T CB 1.652 70.531 68.868 0.019 0.000 0.983 113 T HN 0.728 nan 8.240 nan 0.000 0.455 114 K N 2.141 122.603 120.400 0.103 0.000 2.545 114 K HA 0.540 4.861 4.320 0.000 0.000 0.252 114 K C -0.738 175.947 176.600 0.142 0.000 0.948 114 K CA -0.502 55.904 56.287 0.197 0.000 0.827 114 K CB 1.428 34.059 32.500 0.218 0.000 1.128 114 K HN 1.004 nan 8.250 nan 0.000 0.429 115 T N -0.447 114.165 114.554 0.097 0.000 2.907 115 T HA 0.355 4.705 4.350 0.000 0.000 0.290 115 T C 0.274 174.765 174.700 -0.349 0.000 1.066 115 T CA -0.871 61.183 62.100 -0.076 0.000 1.012 115 T CB 1.581 70.387 68.868 -0.103 0.000 1.184 115 T HN 0.530 nan 8.240 nan 0.000 0.522 116 E N 0.019 119.956 120.200 -0.438 0.000 2.394 116 E HA 0.219 4.569 4.350 0.000 0.000 0.191 116 E C 0.625 176.653 176.600 -0.954 0.000 1.044 116 E CA -0.466 55.440 56.400 -0.823 0.000 0.939 116 E CB -0.012 29.524 29.700 -0.273 0.000 1.089 116 E HN 0.806 nan 8.360 nan 0.000 0.456 117 G N 1.185 109.518 108.800 -0.779 0.000 2.977 117 G HA2 0.172 4.132 3.960 0.000 0.000 0.306 117 G HA3 0.172 4.132 3.960 0.000 0.000 0.306 117 G C -0.685 173.899 174.900 -0.527 0.000 0.885 117 G CA -0.303 44.502 45.100 -0.492 0.000 1.649 117 G HN 0.126 nan 8.290 nan 0.000 0.514 118 Y N 1.158 121.323 120.300 -0.226 0.000 2.313 118 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 118 Y C 1.311 177.108 175.900 -0.172 0.000 1.071 118 Y CA -0.640 57.291 58.100 -0.282 0.000 1.169 118 Y CB 1.694 39.951 38.460 -0.337 0.000 1.192 118 Y HN 0.473 nan 8.280 nan 0.000 0.487 119 G N 2.278 111.079 108.800 0.001 0.000 2.563 119 G HA2 0.233 4.193 3.960 0.000 0.000 0.283 119 G HA3 0.233 4.193 3.960 0.000 0.000 0.283 119 G C -0.796 174.101 174.900 -0.004 0.000 1.309 119 G CA -1.058 44.035 45.100 -0.012 0.000 1.022 119 G HN 0.558 nan 8.290 nan 0.000 0.501 120 K N 0.582 120.980 120.400 -0.003 0.000 2.504 120 K HA -0.079 4.241 4.320 0.000 0.000 0.278 120 K C 0.054 176.654 176.600 -0.001 0.000 1.025 120 K CA 0.974 57.264 56.287 0.004 0.000 1.093 120 K CB -0.055 32.454 32.500 0.015 0.000 0.873 120 K HN 0.615 nan 8.250 nan 0.000 0.483 121 N N 1.488 120.186 118.700 -0.003 0.000 2.754 121 N HA -0.203 4.537 4.740 0.000 0.000 0.248 121 N C 0.334 175.815 175.510 -0.049 0.000 1.093 121 N CA 0.424 53.468 53.050 -0.009 0.000 0.699 121 N CB -1.231 37.264 38.487 0.014 0.000 1.016 121 N HN 1.010 nan 8.380 nan 0.000 0.552 122 G N -1.259 107.483 108.800 -0.096 0.000 2.221 122 G HA2 -0.357 3.603 3.960 0.000 0.000 0.265 122 G HA3 -0.357 3.603 3.960 0.000 0.000 0.265 122 G C 0.283 175.018 174.900 -0.275 0.000 1.041 122 G CA 0.647 45.580 45.100 -0.278 0.000 0.807 122 G HN 0.606 nan 8.290 nan 0.000 0.502 123 T N -0.865 113.632 114.554 -0.095 0.000 2.802 123 T HA 0.546 4.896 4.350 0.000 0.000 0.305 123 T C 0.111 174.812 174.700 0.001 0.000 1.053 123 T CA 0.302 62.391 62.100 -0.018 0.000 1.058 123 T CB 0.203 69.034 68.868 -0.062 0.000 0.988 123 T HN 0.245 nan 8.240 nan 0.000 0.539 124 F N 0.858 120.770 119.950 -0.064 0.000 2.546 124 F HA 0.514 5.041 4.527 0.000 0.000 0.320 124 F C 0.362 176.136 175.800 -0.042 0.000 1.076 124 F CA -0.777 57.222 58.000 -0.001 0.000 0.928 124 F CB 2.291 41.292 39.000 0.002 0.000 1.189 124 F HN 0.400 nan 8.300 nan 0.000 0.465 125 S N 2.919 118.717 115.700 0.164 0.000 2.745 125 S HA 0.491 4.961 4.470 0.000 0.000 0.283 125 S C -1.224 173.448 174.600 0.119 0.000 1.170 125 S CA -0.497 57.764 58.200 0.102 0.000 1.119 125 S CB 0.104 63.324 63.200 0.034 0.000 1.035 125 S HN 0.564 nan 8.310 nan 0.000 0.483 126 E N 2.617 122.902 120.200 0.142 0.000 2.393 126 E HA 0.426 4.776 4.350 0.000 0.000 0.273 126 E C -1.129 175.523 176.600 0.087 0.000 0.918 126 E CA -0.836 55.635 56.400 0.118 0.000 0.773 126 E CB 1.755 31.547 29.700 0.152 0.000 1.275 126 E HN 0.500 nan 8.360 nan 0.000 0.451 127 K N 1.175 121.603 120.400 0.047 0.000 2.235 127 K HA 0.532 4.852 4.320 0.000 0.000 0.266 127 K C -0.350 176.233 176.600 -0.028 0.000 0.980 127 K CA -0.465 55.832 56.287 0.016 0.000 0.849 127 K CB 1.578 34.077 32.500 -0.001 0.000 1.098 127 K HN 0.384 nan 8.250 nan 0.000 0.445 128 I N 2.731 123.265 120.570 -0.060 0.000 2.355 128 I HA 0.231 4.401 4.170 0.000 0.000 0.288 128 I C -0.923 175.049 176.117 -0.242 0.000 0.999 128 I CA -0.164 61.031 61.300 -0.174 0.000 1.163 128 I CB 1.312 39.226 38.000 -0.144 0.000 1.316 128 I HN 0.542 nan 8.210 nan 0.000 0.454 129 T N 6.901 121.261 114.554 -0.324 0.000 2.859 129 T HA 0.550 4.900 4.350 0.000 0.000 0.281 129 T C -0.733 173.719 174.700 -0.414 0.000 1.005 129 T CA -0.248 61.705 62.100 -0.246 0.000 1.025 129 T CB 1.020 69.799 68.868 -0.148 0.000 0.977 129 T HN 0.259 nan 8.240 nan 0.000 0.458 130 F N 0.732 120.660 119.950 -0.036 0.000 2.563 130 F HA 0.428 4.955 4.527 0.000 0.000 0.316 130 F C 0.244 176.025 175.800 -0.032 0.000 1.076 130 F CA -1.065 56.929 58.000 -0.010 0.000 0.921 130 F CB 1.873 40.895 39.000 0.036 0.000 1.209 130 F HN 0.396 nan 8.300 nan 0.000 0.462 131 D N 2.508 123.019 120.400 0.186 0.000 2.163 131 D HA 0.469 5.109 4.640 0.000 0.000 0.248 131 D C -0.385 175.960 176.300 0.076 0.000 1.035 131 D CA -0.105 53.944 54.000 0.082 0.000 0.872 131 D CB 1.949 42.776 40.800 0.046 0.000 1.183 131 D HN 0.269 nan 8.370 nan 0.000 0.445 132 I N 2.755 123.329 120.570 0.007 0.000 2.353 132 I HA 0.257 4.427 4.170 0.000 0.000 0.293 132 I C 1.315 177.402 176.117 -0.051 0.000 0.992 132 I CA -0.500 60.780 61.300 -0.033 0.000 1.268 132 I CB 1.462 39.403 38.000 -0.099 0.000 1.387 132 I HN 0.284 nan 8.210 nan 0.000 0.478 133 I N 2.939 123.476 120.570 -0.055 0.000 2.522 133 I HA 0.046 4.216 4.170 0.000 0.000 0.240 133 I C 0.489 176.527 176.117 -0.131 0.000 1.078 133 I CA 1.058 62.295 61.300 -0.105 0.000 1.422 133 I CB 0.253 38.167 38.000 -0.144 0.000 1.188 133 I HN 0.524 nan 8.210 nan 0.000 0.442 134 T N 2.332 116.828 114.554 -0.098 0.000 2.881 134 T HA 0.257 4.607 4.350 0.000 0.000 0.291 134 T C -0.490 174.195 174.700 -0.025 0.000 0.990 134 T CA -0.621 61.422 62.100 -0.096 0.000 0.976 134 T CB 1.834 70.600 68.868 -0.170 0.000 0.970 134 T HN -0.024 nan 8.240 nan 0.000 0.438 135 K N 3.172 123.499 120.400 -0.123 0.000 2.263 135 K HA 0.263 4.583 4.320 0.000 0.000 0.272 135 K C -0.942 175.553 176.600 -0.176 0.000 1.033 135 K CA -0.579 55.499 56.287 -0.348 0.000 0.884 135 K CB 0.569 32.781 32.500 -0.480 0.000 1.107 135 K HN 0.818 nan 8.250 nan 0.000 0.460 136 W N 3.736 125.153 121.300 0.194 0.000 3.091 136 W HA -0.275 4.385 4.660 0.000 0.000 0.448 136 W C -0.660 176.048 176.519 0.315 0.000 1.848 136 W CA -0.122 57.328 57.345 0.174 0.000 0.462 136 W CB -1.720 27.767 29.460 0.045 0.000 2.859 136 W HN 0.586 nan 8.180 nan 0.000 0.422 137 Y N 0.822 121.435 120.300 0.522 0.000 2.433 137 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 137 Y C 0.086 176.271 175.900 0.476 0.000 1.026 137 Y CA -1.165 57.228 58.100 0.489 0.000 1.037 137 Y CB 0.936 39.769 38.460 0.623 0.000 1.245 137 Y HN 0.300 nan 8.280 nan 0.000 0.443 138 T N 0.268 115.065 114.554 0.406 0.000 2.899 138 T HA 0.223 4.573 4.350 0.000 0.000 0.295 138 T C -1.049 173.898 174.700 0.412 0.000 1.033 138 T CA -0.187 62.108 62.100 0.325 0.000 1.084 138 T CB 0.882 69.884 68.868 0.224 0.000 0.979 138 T HN 0.779 nan 8.240 nan 0.000 0.532 139 Y N 1.206 121.663 120.300 0.261 0.000 2.747 139 Y HA 0.371 4.921 4.550 0.000 0.000 0.362 139 Y C 0.088 176.076 175.900 0.147 0.000 1.026 139 Y CA -0.951 57.246 58.100 0.163 0.000 1.135 139 Y CB 0.063 38.492 38.460 -0.052 0.000 1.175 139 Y HN 0.805 nan 8.280 nan 0.000 0.643 140 E N 1.376 121.574 120.200 -0.002 0.000 2.349 140 E HA 0.087 4.437 4.350 0.000 0.000 0.265 140 E C -0.553 175.985 176.600 -0.104 0.000 1.064 140 E CA -0.638 55.755 56.400 -0.012 0.000 0.886 140 E CB 0.599 30.320 29.700 0.036 0.000 1.036 140 E HN 0.336 nan 8.360 nan 0.000 0.413 141 N N 2.559 121.241 118.700 -0.029 0.000 2.414 141 N HA 0.097 4.837 4.740 0.000 0.000 0.256 141 N C -1.421 174.124 175.510 0.058 0.000 1.029 141 N CA -0.287 52.765 53.050 0.005 0.000 0.948 141 N CB 0.496 39.002 38.487 0.032 0.000 1.102 141 N HN 0.322 nan 8.380 nan 0.000 0.496 142 L N 3.873 125.172 121.223 0.127 0.000 2.264 142 L HA 0.507 4.847 4.340 0.000 0.000 0.289 142 L C -0.699 176.357 176.870 0.311 0.000 1.044 142 L CA 0.083 55.038 54.840 0.192 0.000 0.807 142 L CB 0.492 42.680 42.059 0.215 0.000 1.192 142 L HN 0.560 nan 8.230 nan 0.000 0.425 143 T N 4.374 119.007 114.554 0.132 0.000 2.906 143 T HA 0.419 4.769 4.350 0.000 0.000 0.295 143 T C -0.217 174.214 174.700 -0.448 0.000 1.061 143 T CA -0.466 61.588 62.100 -0.077 0.000 1.000 143 T CB 1.522 70.295 68.868 -0.157 0.000 1.103 143 T HN 0.381 nan 8.240 nan 0.000 0.486 144 F N 0.385 119.602 119.950 -1.222 0.000 2.485 144 F HA 0.673 5.201 4.527 0.000 0.000 0.327 144 F C -0.357 175.097 175.800 -0.577 0.000 1.203 144 F CA -0.789 56.452 58.000 -1.266 0.000 1.295 144 F CB -0.099 37.806 39.000 -1.825 0.000 1.191 144 F HN 0.357 nan 8.300 nan 0.000 0.588 145 D N 0.488 120.640 120.400 -0.413 0.000 2.350 145 D HA 0.444 5.084 4.640 0.000 0.000 0.245 145 D C -1.176 175.041 176.300 -0.138 0.000 1.036 145 D CA -0.768 53.031 54.000 -0.336 0.000 0.848 145 D CB 1.764 42.446 40.800 -0.197 0.000 1.307 145 D HN 0.464 nan 8.370 nan 0.000 0.469 146 K N 1.070 121.382 120.400 -0.147 0.000 2.118 146 K HA 0.546 4.866 4.320 0.000 0.000 0.254 146 K C -1.085 175.492 176.600 -0.037 0.000 0.961 146 K CA -0.625 55.649 56.287 -0.022 0.000 0.876 146 K CB 0.841 33.339 32.500 -0.004 0.000 1.077 146 K HN 0.331 nan 8.250 nan 0.000 0.440 147 I N 3.386 123.947 120.570 -0.016 0.000 2.354 147 I HA 0.323 4.493 4.170 0.000 0.000 0.292 147 I C -0.265 175.836 176.117 -0.026 0.000 0.989 147 I CA -0.546 60.738 61.300 -0.028 0.000 1.188 147 I CB 1.355 39.337 38.000 -0.029 0.000 1.342 147 I HN 0.593 nan 8.210 nan 0.000 0.457 148 Q N 3.668 123.450 119.800 -0.030 0.000 2.274 148 Q HA 0.369 4.709 4.340 0.000 0.000 0.260 148 Q C -0.561 175.420 176.000 -0.032 0.000 0.974 148 Q CA -0.930 54.859 55.803 -0.024 0.000 0.876 148 Q CB 2.083 30.810 28.738 -0.018 0.000 1.297 148 Q HN 0.373 nan 8.270 nan 0.000 0.446 149 N N 0.698 119.383 118.700 -0.026 0.000 2.475 149 N HA 0.152 4.892 4.740 0.000 0.000 0.267 149 N C -0.312 175.204 175.510 0.010 0.000 1.169 149 N CA 0.190 53.214 53.050 -0.044 0.000 0.947 149 N CB 1.005 39.484 38.487 -0.014 0.000 1.061 149 N HN 0.690 nan 8.380 nan 0.000 0.466 150 G N 1.913 110.713 108.800 -0.001 0.000 2.441 150 G HA2 0.060 4.020 3.960 0.000 0.000 0.243 150 G HA3 0.060 4.020 3.960 0.000 0.000 0.243 150 G C -0.058 174.915 174.900 0.121 0.000 1.281 150 G CA -0.368 44.759 45.100 0.045 0.000 0.854 150 G HN 0.501 nan 8.290 nan 0.000 0.560 151 K N 0.134 120.588 120.400 0.089 0.000 2.414 151 K HA 0.198 4.518 4.320 0.000 0.000 0.272 151 K C 0.034 176.691 176.600 0.095 0.000 0.993 151 K CA -0.301 56.038 56.287 0.086 0.000 0.964 151 K CB 1.070 33.596 32.500 0.044 0.000 0.925 151 K HN 0.187 nan 8.250 nan 0.000 0.487 152 V N 4.302 124.251 119.914 0.059 0.000 2.432 152 V HA 0.265 4.385 4.120 0.000 0.000 0.275 152 V C -0.027 176.063 176.094 -0.006 0.000 1.043 152 V CA -0.511 61.795 62.300 0.010 0.000 0.925 152 V CB 0.408 32.174 31.823 -0.094 0.000 0.985 152 V HN 0.510 nan 8.190 nan 0.000 0.466 153 I N 3.297 123.864 120.570 -0.005 0.000 2.545 153 I HA 0.643 4.813 4.170 0.000 0.000 0.292 153 I C 0.410 176.515 176.117 -0.020 0.000 1.040 153 I CA -0.444 60.850 61.300 -0.010 0.000 1.068 153 I CB 1.980 39.980 38.000 0.000 0.000 1.251 153 I HN 0.675 nan 8.210 nan 0.000 0.424 154 A N 4.075 126.883 122.820 -0.020 0.000 2.451 154 A HA 0.538 4.858 4.320 0.000 0.000 0.266 154 A C 1.206 178.781 177.584 -0.015 0.000 1.119 154 A CA 0.757 52.781 52.037 -0.021 0.000 0.786 154 A CB -0.591 18.400 19.000 -0.016 0.000 1.061 154 A HN 1.366 nan 8.150 nan 0.000 0.503 155 G N 1.829 110.619 108.800 -0.017 0.000 2.317 155 G HA2 -0.310 3.650 3.960 0.000 0.000 0.227 155 G HA3 -0.310 3.650 3.960 0.000 0.000 0.227 155 G C 1.046 175.942 174.900 -0.008 0.000 1.042 155 G CA 0.733 45.828 45.100 -0.008 0.000 0.623 155 G HN 0.601 nan 8.290 nan 0.000 0.509 156 M N 0.816 120.409 119.600 -0.012 0.000 2.466 156 M HA 0.223 4.703 4.480 0.000 0.000 0.265 156 M C 1.244 177.533 176.300 -0.020 0.000 1.122 156 M CA 0.887 56.180 55.300 -0.011 0.000 1.157 156 M CB 0.268 32.865 32.600 -0.006 0.000 1.352 156 M HN 0.236 nan 8.290 nan 0.000 0.464 157 S N 0.317 115.998 115.700 -0.032 0.000 2.738 157 S HA 0.266 4.736 4.470 0.000 0.000 0.284 157 S C -0.006 174.508 174.600 -0.143 0.000 1.146 157 S CA -0.735 57.436 58.200 -0.048 0.000 0.997 157 S CB 1.384 64.577 63.200 -0.012 0.000 1.081 157 S HN 0.118 nan 8.310 nan 0.000 0.553 158 K N 2.421 122.690 120.400 -0.218 0.000 2.257 158 K HA 0.367 4.687 4.320 0.000 0.000 0.270 158 K C -0.916 175.411 176.600 -0.455 0.000 1.098 158 K CA -0.240 55.733 56.287 -0.524 0.000 0.943 158 K CB -0.370 31.708 32.500 -0.703 0.000 1.316 158 K HN 0.519 nan 8.250 nan 0.000 0.447 159 I N 0.736 121.021 120.570 -0.476 0.000 2.913 159 I HA 0.282 4.452 4.170 0.000 0.000 0.302 159 I C -1.561 174.349 176.117 -0.344 0.000 1.246 159 I CA -1.011 60.089 61.300 -0.334 0.000 1.010 159 I CB 1.100 39.002 38.000 -0.163 0.000 1.259 159 I HN 0.342 nan 8.210 nan 0.000 0.434 160 Y N 3.284 123.565 120.300 -0.033 0.000 2.804 160 Y HA 0.696 5.246 4.550 0.000 0.000 0.330 160 Y C 1.006 176.906 175.900 0.001 0.000 1.092 160 Y CA -0.157 57.958 58.100 0.024 0.000 1.315 160 Y CB 1.155 39.632 38.460 0.029 0.000 1.188 160 Y HN 0.845 nan 8.280 nan 0.000 0.512 161 G N 0.010 108.866 108.800 0.093 0.000 2.887 161 G HA2 0.608 4.568 3.960 0.000 0.000 0.277 161 G HA3 0.608 4.568 3.960 0.000 0.000 0.277 161 G C 0.422 175.349 174.900 0.044 0.000 1.346 161 G CA -0.289 44.841 45.100 0.050 0.000 1.058 161 G HN 0.878 nan 8.290 nan 0.000 0.535 162 G N -0.762 108.052 108.800 0.024 0.000 2.583 162 G HA2 -0.033 3.927 3.960 0.000 0.000 0.292 162 G HA3 -0.033 3.927 3.960 0.000 0.000 0.292 162 G C 0.754 175.667 174.900 0.021 0.000 1.203 162 G CA 1.314 46.425 45.100 0.018 0.000 0.987 162 G HN 2.086 nan 8.290 nan 0.000 0.554 163 T N -0.162 114.403 114.554 0.019 0.000 2.888 163 T HA 0.610 4.960 4.350 0.000 0.000 0.301 163 T C 0.682 175.395 174.700 0.022 0.000 1.001 163 T CA 0.677 62.787 62.100 0.016 0.000 1.147 163 T CB 1.200 70.076 68.868 0.012 0.000 0.931 163 T HN 2.167 nan 8.240 nan 0.000 0.541 164 A N 4.854 127.683 122.820 0.015 0.000 2.498 164 A HA 0.477 4.797 4.320 0.000 0.000 0.239 164 A C -0.895 176.694 177.584 0.008 0.000 1.068 164 A CA -1.217 50.827 52.037 0.012 0.000 0.766 164 A CB -0.526 18.476 19.000 0.003 0.000 1.003 164 A HN 0.858 nan 8.150 nan 0.000 0.497 165 P HA 0.428 nan 4.420 nan 0.000 0.206 165 P C 0.282 177.594 177.300 0.020 0.000 1.854 165 P CA 0.668 63.764 63.100 -0.007 0.000 0.969 165 P CB -0.294 31.384 31.700 -0.036 0.000 1.843 166 G N 1.442 110.284 108.800 0.070 0.000 2.733 166 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 166 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 166 G C -1.143 173.870 174.900 0.189 0.000 1.373 166 G CA -0.730 44.467 45.100 0.162 0.000 0.838 166 G HN 0.815 nan 8.290 nan 0.000 0.588 167 N N -0.953 117.853 118.700 0.178 0.000 2.452 167 N HA 0.563 5.303 4.740 0.000 0.000 0.277 167 N C -1.041 174.509 175.510 0.068 0.000 1.078 167 N CA -0.674 52.437 53.050 0.102 0.000 0.947 167 N CB 1.279 39.787 38.487 0.035 0.000 1.655 167 N HN 1.558 nan 8.380 nan 0.000 0.490 168 Y N -0.321 119.910 120.300 -0.114 0.000 2.338 168 Y HA 0.627 5.177 4.550 0.000 0.000 0.333 168 Y C -0.985 174.818 175.900 -0.162 0.000 0.968 168 Y CA -0.896 57.070 58.100 -0.223 0.000 1.123 168 Y CB 1.669 39.856 38.460 -0.455 0.000 1.165 168 Y HN 0.245 nan 8.280 nan 0.000 0.452 169 K N 4.364 124.726 120.400 -0.063 0.000 2.156 169 K HA 0.267 4.587 4.320 0.000 0.000 0.271 169 K C -1.508 175.091 176.600 -0.002 0.000 0.995 169 K CA -0.838 55.425 56.287 -0.040 0.000 0.890 169 K CB 1.638 34.143 32.500 0.008 0.000 1.073 169 K HN 0.762 nan 8.250 nan 0.000 0.454 170 Y N 2.425 122.745 120.300 0.034 0.000 2.436 170 Y HA 0.210 4.760 4.550 0.000 0.000 0.343 170 Y C 0.229 176.153 175.900 0.041 0.000 1.008 170 Y CA -0.334 57.814 58.100 0.080 0.000 1.241 170 Y CB 0.312 38.810 38.460 0.065 0.000 1.153 170 Y HN 0.355 nan 8.280 nan 0.000 0.521 171 I N 2.107 122.769 120.570 0.152 0.000 2.828 171 I HA 0.329 4.499 4.170 0.000 0.000 0.302 171 I C -0.623 175.537 176.117 0.071 0.000 1.101 171 I CA -1.493 59.861 61.300 0.091 0.000 1.031 171 I CB 1.772 39.803 38.000 0.053 0.000 1.231 171 I HN 0.210 nan 8.210 nan 0.000 0.427 172 K N 3.091 123.521 120.400 0.051 0.000 2.307 172 K HA 0.472 4.792 4.320 0.000 0.000 0.285 172 K C 0.874 177.487 176.600 0.022 0.000 1.073 172 K CA 1.241 57.549 56.287 0.035 0.000 0.996 172 K CB -0.461 32.055 32.500 0.026 0.000 0.994 172 K HN 0.840 nan 8.250 nan 0.000 0.452 173 G N 2.183 110.992 108.800 0.015 0.000 2.399 173 G HA2 -0.398 3.562 3.960 0.000 0.000 0.216 173 G HA3 -0.398 3.562 3.960 0.000 0.000 0.216 173 G C 1.080 175.979 174.900 -0.003 0.000 1.096 173 G CA 0.483 45.585 45.100 0.004 0.000 0.650 173 G HN 0.652 nan 8.290 nan 0.000 0.512 174 T N -0.999 113.557 114.554 0.004 0.000 2.852 174 T HA 0.340 4.690 4.350 0.000 0.000 0.256 174 T C 1.930 176.624 174.700 -0.010 0.000 1.038 174 T CA 1.743 63.843 62.100 -0.001 0.000 1.141 174 T CB -0.415 68.457 68.868 0.006 0.000 0.869 174 T HN 1.793 nan 8.240 nan 0.000 0.439 175 S N 1.749 117.453 115.700 0.005 0.000 3.883 175 S HA -0.275 4.195 4.470 0.000 0.000 0.538 175 S C 0.036 174.633 174.600 -0.006 0.000 1.422 175 S CA 1.654 59.855 58.200 0.001 0.000 3.635 175 S CB -1.527 61.665 63.200 -0.014 0.000 2.050 175 S HN 1.066 nan 8.310 nan 0.000 0.787 176 Y N 0.956 121.133 120.300 -0.205 0.000 2.326 176 Y HA 0.685 5.235 4.550 0.000 0.000 0.331 176 Y C -0.180 175.531 175.900 -0.314 0.000 0.962 176 Y CA -0.195 57.726 58.100 -0.299 0.000 1.167 176 Y CB 1.391 39.576 38.460 -0.458 0.000 1.148 176 Y HN 0.510 nan 8.280 nan 0.000 0.463 177 T N 1.774 116.240 114.554 -0.147 0.000 2.791 177 T HA 0.403 4.753 4.350 0.000 0.000 0.288 177 T C -0.760 173.915 174.700 -0.042 0.000 0.999 177 T CA -0.666 61.360 62.100 -0.124 0.000 0.952 177 T CB -0.052 68.789 68.868 -0.044 0.000 0.938 177 T HN 0.564 nan 8.240 nan 0.000 0.444 178 Y N 3.177 123.505 120.300 0.046 0.000 2.811 178 Y HA 0.054 4.604 4.550 0.000 0.000 0.334 178 Y C 1.745 177.682 175.900 0.061 0.000 1.247 178 Y CA -0.282 57.862 58.100 0.073 0.000 1.526 178 Y CB 0.086 38.559 38.460 0.022 0.000 1.284 178 Y HN 0.848 nan 8.280 nan 0.000 0.586 179 Y N 1.557 121.931 120.300 0.123 0.000 2.109 179 Y HA 0.275 4.825 4.550 0.000 0.000 0.285 179 Y C 1.191 177.124 175.900 0.056 0.000 1.131 179 Y CA 0.818 58.953 58.100 0.060 0.000 1.121 179 Y CB -0.443 38.034 38.460 0.028 0.000 0.987 179 Y HN 0.573 nan 8.280 nan 0.000 0.495 180 G N -0.648 107.522 108.800 -1.050 0.000 2.510 180 G HA2 0.437 4.397 3.960 0.000 0.000 0.277 180 G HA3 0.437 4.397 3.960 0.000 0.000 0.277 180 G C -1.820 172.637 174.900 -0.739 0.000 1.223 180 G CA -0.884 43.760 45.100 -0.761 0.000 0.887 180 G HN 0.196 nan 8.290 nan 0.000 0.485 181 E N 0.220 120.143 120.200 -0.461 0.000 2.266 181 E HA 0.481 4.831 4.350 0.000 0.000 0.268 181 E C -0.476 176.044 176.600 -0.133 0.000 0.879 181 E CA -0.693 55.555 56.400 -0.254 0.000 0.762 181 E CB 2.106 31.709 29.700 -0.161 0.000 1.199 181 E HN 0.601 nan 8.360 nan 0.000 0.422 182 S N 2.058 117.739 115.700 -0.032 0.000 2.509 182 S HA 0.058 4.528 4.470 0.000 0.000 0.287 182 S C 0.226 174.829 174.600 0.006 0.000 1.248 182 S CA -0.252 57.970 58.200 0.037 0.000 1.089 182 S CB 0.295 63.530 63.200 0.058 0.000 0.900 182 S HN 0.747 nan 8.310 nan 0.000 0.496 183 D N 1.007 121.415 120.400 0.014 0.000 2.718 183 D HA -0.179 4.461 4.640 0.000 0.000 0.242 183 D C 0.025 176.316 176.300 -0.015 0.000 1.123 183 D CA 0.646 54.647 54.000 0.002 0.000 0.690 183 D CB -1.495 39.307 40.800 0.003 0.000 1.059 183 D HN 0.675 nan 8.370 nan 0.000 0.429 184 I N 0.314 120.868 120.570 -0.026 0.000 2.756 184 I HA -0.107 4.063 4.170 0.000 0.000 0.262 184 I C 1.696 177.801 176.117 -0.019 0.000 1.225 184 I CA 1.208 62.485 61.300 -0.039 0.000 1.472 184 I CB -0.038 37.926 38.000 -0.059 0.000 1.094 184 I HN 0.261 nan 8.210 nan 0.000 0.454 185 D N 0.488 120.884 120.400 -0.007 0.000 2.351 185 D HA -0.212 4.428 4.640 0.000 0.000 0.216 185 D C 2.274 178.572 176.300 -0.003 0.000 0.968 185 D CA 0.820 54.821 54.000 0.002 0.000 0.899 185 D CB -0.033 40.771 40.800 0.007 0.000 0.907 185 D HN 0.480 nan 8.370 nan 0.000 0.514 186 R N -0.407 120.087 120.500 -0.010 0.000 2.240 186 R HA 0.054 4.394 4.340 0.000 0.000 0.203 186 R C 0.038 176.331 176.300 -0.013 0.000 1.011 186 R CA 0.232 56.324 56.100 -0.013 0.000 1.007 186 R CB -0.175 30.116 30.300 -0.015 0.000 0.911 186 R HN 0.130 nan 8.270 nan 0.000 0.468 187 L N 2.540 123.757 121.223 -0.010 0.000 2.264 187 L HA 0.316 4.656 4.340 0.000 0.000 0.289 187 L C -0.548 176.328 176.870 0.009 0.000 1.044 187 L CA -0.583 54.254 54.840 -0.006 0.000 0.807 187 L CB 1.875 43.924 42.059 -0.016 0.000 1.192 187 L HN 0.194 nan 8.230 nan 0.000 0.425 188 S N 2.933 118.643 115.700 0.017 0.000 2.677 188 S HA 0.594 5.064 4.470 0.000 0.000 0.283 188 S C -0.834 173.788 174.600 0.036 0.000 1.159 188 S CA -1.021 57.200 58.200 0.035 0.000 1.001 188 S CB 1.841 65.030 63.200 -0.019 0.000 1.032 188 S HN 0.653 nan 8.310 nan 0.000 0.487 189 R N 2.299 122.805 120.500 0.011 0.000 2.343 189 R HA 0.475 4.815 4.340 0.000 0.000 0.320 189 R C -1.775 174.518 176.300 -0.012 0.000 0.956 189 R CA -0.655 55.463 56.100 0.029 0.000 0.836 189 R CB 0.764 31.071 30.300 0.012 0.000 1.151 189 R HN 0.759 nan 8.270 nan 0.000 0.450 190 W N 4.361 125.659 121.300 -0.004 0.000 2.360 190 W HA 0.206 4.866 4.660 0.000 0.000 0.344 190 W C -0.131 176.355 176.519 -0.055 0.000 1.025 190 W CA -0.326 56.999 57.345 -0.032 0.000 1.480 190 W CB 0.849 30.226 29.460 -0.138 0.000 1.350 190 W HN 0.405 nan 8.180 nan 0.000 0.382 191 D N 3.088 123.552 120.400 0.107 0.000 2.308 191 D HA 0.277 4.917 4.640 0.000 0.000 0.251 191 D C -0.602 175.744 176.300 0.076 0.000 1.127 191 D CA -0.166 53.876 54.000 0.070 0.000 0.876 191 D CB 0.992 41.806 40.800 0.023 0.000 1.176 191 D HN 0.230 nan 8.370 nan 0.000 0.446 192 I N 4.110 124.727 120.570 0.078 0.000 2.354 192 I HA 0.192 4.362 4.170 0.000 0.000 0.286 192 I C 1.339 177.495 176.117 0.064 0.000 1.007 192 I CA -0.394 60.951 61.300 0.075 0.000 1.167 192 I CB 1.565 39.630 38.000 0.107 0.000 1.320 192 I HN 0.198 nan 8.210 nan 0.000 0.458 193 K N 3.489 123.919 120.400 0.050 0.000 2.276 193 K HA 0.224 4.544 4.320 0.000 0.000 0.198 193 K C 0.168 176.796 176.600 0.046 0.000 1.052 193 K CA 0.453 56.766 56.287 0.044 0.000 0.984 193 K CB 0.556 33.076 32.500 0.034 0.000 0.836 193 K HN 0.478 nan 8.250 nan 0.000 0.490 194 E N 1.000 121.231 120.200 0.051 0.000 2.336 194 E HA 0.116 4.466 4.350 0.000 0.000 0.267 194 E C -1.188 175.446 176.600 0.058 0.000 0.906 194 E CA -0.492 55.942 56.400 0.057 0.000 0.781 194 E CB 1.909 31.649 29.700 0.068 0.000 1.261 194 E HN 0.072 nan 8.360 nan 0.000 0.436 195 E N 1.969 122.208 120.200 0.064 0.000 2.366 195 E HA 0.148 4.498 4.350 0.000 0.000 0.266 195 E C -0.702 175.956 176.600 0.098 0.000 1.015 195 E CA -0.050 56.389 56.400 0.065 0.000 0.906 195 E CB 0.326 30.063 29.700 0.062 0.000 0.979 195 E HN 0.264 nan 8.360 nan 0.000 0.443 196 I N 4.392 125.005 120.570 0.072 0.000 2.648 196 I HA 0.206 4.376 4.170 0.000 0.000 0.304 196 I C 0.438 176.635 176.117 0.133 0.000 1.009 196 I CA -0.623 60.707 61.300 0.050 0.000 1.114 196 I CB 1.186 39.178 38.000 -0.013 0.000 1.293 196 I HN 0.568 nan 8.210 nan 0.000 0.449 197 F N 0.587 120.609 119.950 0.120 0.000 2.480 197 F HA 0.423 4.950 4.527 0.000 0.000 0.280 197 F C 0.746 176.624 175.800 0.130 0.000 1.002 197 F CA -0.149 57.908 58.000 0.095 0.000 1.325 197 F CB -0.676 38.348 39.000 0.039 0.000 1.134 197 F HN 0.367 nan 8.300 nan 0.000 0.646 198 S N 0.563 116.161 115.700 -0.170 0.000 2.600 198 S HA 0.782 5.252 4.470 0.000 0.000 0.300 198 S C -1.038 173.605 174.600 0.072 0.000 1.087 198 S CA -0.684 57.497 58.200 -0.031 0.000 0.965 198 S CB 2.159 65.363 63.200 0.006 0.000 1.089 198 S HN 0.482 nan 8.310 nan 0.000 0.496 199 F N -1.368 118.597 119.950 0.025 0.000 2.654 199 F HA 0.672 5.199 4.527 0.000 0.000 0.308 199 F C -0.855 175.008 175.800 0.105 0.000 1.108 199 F CA -1.243 56.809 58.000 0.086 0.000 0.957 199 F CB 1.940 41.050 39.000 0.184 0.000 1.309 199 F HN 0.586 nan 8.300 nan 0.000 0.446 200 M N 3.453 123.197 119.600 0.240 0.000 2.325 200 M HA 0.457 4.937 4.480 0.000 0.000 0.305 200 M C -0.744 175.541 176.300 -0.024 0.000 1.047 200 M CA -0.056 55.296 55.300 0.086 0.000 0.981 200 M CB 0.345 33.027 32.600 0.137 0.000 1.307 200 M HN 1.033 nan 8.290 nan 0.000 0.418 201 G N 4.493 113.188 108.800 -0.174 0.000 2.322 201 G HA2 0.577 4.537 3.960 0.000 0.000 0.309 201 G HA3 0.577 4.537 3.960 0.000 0.000 0.309 201 G C -0.592 173.938 174.900 -0.616 0.000 1.121 201 G CA -0.503 44.045 45.100 -0.920 0.000 0.886 201 G HN 0.731 nan 8.290 nan 0.000 0.447 202 I N 2.532 122.782 120.570 -0.534 0.000 2.325 202 I HA 0.302 4.472 4.170 0.000 0.000 0.291 202 I C -0.136 175.710 176.117 -0.451 0.000 1.019 202 I CA -0.447 60.610 61.300 -0.406 0.000 1.302 202 I CB 1.294 39.047 38.000 -0.411 0.000 1.401 202 I HN 0.340 nan 8.210 nan 0.000 0.485 203 L N 5.048 126.057 121.223 -0.358 0.000 2.376 203 L HA 0.577 4.917 4.340 0.000 0.000 0.275 203 L C -1.436 175.319 176.870 -0.192 0.000 0.987 203 L CA -0.829 53.886 54.840 -0.207 0.000 0.828 203 L CB 0.934 42.965 42.059 -0.047 0.000 1.249 203 L HN 0.336 nan 8.230 nan 0.000 0.409 204 Y N 2.852 123.196 120.300 0.073 0.000 2.367 204 Y HA 0.571 5.121 4.550 0.000 0.000 0.342 204 Y C -2.229 173.706 175.900 0.058 0.000 0.979 204 Y CA -2.436 55.719 58.100 0.091 0.000 1.161 204 Y CB 0.959 39.469 38.460 0.083 0.000 1.155 204 Y HN 0.443 nan 8.280 nan 0.000 0.503 205 P HA 0.237 nan 4.420 nan 0.000 0.276 205 P C 0.071 177.428 177.300 0.094 0.000 1.244 205 P CA -0.615 62.546 63.100 0.103 0.000 0.801 205 P CB 1.761 33.499 31.700 0.065 0.000 1.006 206 K N 0.360 120.798 120.400 0.063 0.000 2.108 206 K HA 0.202 4.522 4.320 0.000 0.000 0.204 206 K C 0.288 176.910 176.600 0.036 0.000 1.036 206 K CA 0.721 57.036 56.287 0.046 0.000 0.965 206 K CB -0.042 32.477 32.500 0.032 0.000 0.804 206 K HN 0.318 nan 8.250 nan 0.000 0.454 207 L N 2.600 123.840 121.223 0.028 0.000 2.346 207 L HA 0.387 4.727 4.340 0.000 0.000 0.276 207 L C -2.420 174.462 176.870 0.020 0.000 1.006 207 L CA -2.420 52.433 54.840 0.021 0.000 0.817 207 L CB 1.763 43.831 42.059 0.014 0.000 1.272 207 L HN 0.067 nan 8.230 nan 0.000 0.421 208 P HA 0.155 nan 4.420 nan 0.000 0.278 208 P C -0.653 176.654 177.300 0.011 0.000 1.238 208 P CA -0.248 62.860 63.100 0.014 0.000 0.794 208 P CB 0.959 32.666 31.700 0.012 0.000 0.955 209 K N -1.825 118.581 120.400 0.010 0.000 3.446 209 K HA -0.073 4.247 4.320 0.000 0.000 0.312 209 K C -0.323 176.280 176.600 0.006 0.000 1.329 209 K CA 0.944 57.235 56.287 0.008 0.000 0.935 209 K CB -2.385 30.118 32.500 0.005 0.000 1.281 209 K HN 0.556 nan 8.250 nan 0.000 0.457 210 T N 2.118 116.677 114.554 0.009 0.000 2.807 210 T HA 0.342 4.692 4.350 0.000 0.000 0.279 210 T C -2.639 172.066 174.700 0.009 0.000 0.993 210 T CA -1.519 60.584 62.100 0.005 0.000 0.970 210 T CB 1.839 70.710 68.868 0.005 0.000 0.950 210 T HN -0.120 nan 8.240 nan 0.000 0.441 211 P HA 0.256 nan 4.420 nan 0.000 0.258 211 P C -1.148 176.160 177.300 0.012 0.000 1.187 211 P CA -0.173 62.927 63.100 -0.000 0.000 0.767 211 P CB 0.133 31.817 31.700 -0.027 0.000 0.770 212 A N 3.403 126.253 122.820 0.051 0.000 2.303 212 A HA 0.838 5.158 4.320 0.000 0.000 0.320 212 A C 0.319 177.982 177.584 0.131 0.000 1.192 212 A CA -0.070 52.010 52.037 0.071 0.000 0.821 212 A CB 1.270 20.315 19.000 0.075 0.000 1.188 212 A HN 0.722 nan 8.150 nan 0.000 0.492 213 G N -0.343 108.505 108.800 0.078 0.000 2.315 213 G HA2 0.583 4.543 3.960 0.000 0.000 0.294 213 G HA3 0.583 4.543 3.960 0.000 0.000 0.294 213 G C -0.947 173.941 174.900 -0.019 0.000 1.300 213 G CA 0.130 45.286 45.100 0.095 0.000 0.843 213 G HN 1.951 nan 8.290 nan 0.000 0.527 214 V N -1.559 118.331 119.914 -0.040 0.000 2.547 214 V HA 0.948 5.068 4.120 0.000 0.000 0.299 214 V C 0.103 176.005 176.094 -0.320 0.000 1.040 214 V CA -0.828 61.327 62.300 -0.240 0.000 0.913 214 V CB 1.320 32.945 31.823 -0.330 0.000 0.992 214 V HN 1.235 nan 8.190 nan 0.000 0.449 215 R N 2.719 122.944 120.500 -0.458 0.000 2.778 215 R HA 0.761 5.101 4.340 0.000 0.000 0.277 215 R C -1.830 174.077 176.300 -0.657 0.000 0.977 215 R CA -0.668 55.203 56.100 -0.381 0.000 0.950 215 R CB 1.881 32.045 30.300 -0.226 0.000 1.165 215 R HN 0.561 nan 8.270 nan 0.000 0.474 216 F N 1.754 121.487 119.950 -0.362 0.000 2.482 216 F HA 0.484 5.011 4.527 0.000 0.000 0.331 216 F C -0.339 175.076 175.800 -0.643 0.000 1.115 216 F CA -0.892 56.802 58.000 -0.510 0.000 0.955 216 F CB 1.996 40.621 39.000 -0.624 0.000 1.136 216 F HN 0.170 nan 8.300 nan 0.000 0.452 217 L N 3.202 124.293 121.223 -0.221 0.000 2.334 217 L HA 0.447 4.787 4.340 0.000 0.000 0.276 217 L C -0.482 176.454 176.870 0.109 0.000 1.014 217 L CA -1.071 53.708 54.840 -0.102 0.000 0.815 217 L CB 1.615 43.647 42.059 -0.045 0.000 1.268 217 L HN 0.597 nan 8.230 nan 0.000 0.428 218 D N -0.008 120.536 120.400 0.240 0.000 2.447 218 D HA 0.010 4.650 4.640 0.000 0.000 0.265 218 D C 0.630 177.024 176.300 0.156 0.000 1.250 218 D CA -0.466 53.725 54.000 0.318 0.000 1.046 218 D CB 0.402 41.394 40.800 0.319 0.000 1.095 218 D HN 0.598 nan 8.370 nan 0.000 0.555 219 D N -0.485 119.987 120.400 0.120 0.000 2.265 219 D HA -0.175 4.465 4.640 0.000 0.000 0.208 219 D C 1.646 177.981 176.300 0.058 0.000 0.977 219 D CA 0.917 54.962 54.000 0.075 0.000 0.871 219 D CB -0.653 40.181 40.800 0.058 0.000 0.925 219 D HN 0.696 nan 8.370 nan 0.000 0.485 220 I N -4.812 115.795 120.570 0.063 0.000 3.928 220 I HA 0.486 4.656 4.170 0.000 0.000 0.335 220 I C 1.220 177.362 176.117 0.042 0.000 1.325 220 I CA 0.078 61.406 61.300 0.047 0.000 1.107 220 I CB 0.144 38.170 38.000 0.043 0.000 1.014 220 I HN 0.022 nan 8.210 nan 0.000 0.400 221 G N 1.926 110.754 108.800 0.048 0.000 2.160 221 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 221 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 221 G C -0.467 174.449 174.900 0.028 0.000 1.022 221 G CA -0.220 44.898 45.100 0.030 0.000 0.741 221 G HN 0.500 nan 8.290 nan 0.000 0.508 222 N N 0.313 119.044 118.700 0.052 0.000 2.405 222 N HA 0.375 5.115 4.740 0.000 0.000 0.299 222 N C -0.349 175.192 175.510 0.051 0.000 1.075 222 N CA -0.473 52.609 53.050 0.054 0.000 0.884 222 N CB 1.613 40.146 38.487 0.076 0.000 1.194 222 N HN 0.500 nan 8.380 nan 0.000 0.491 223 E N 1.621 121.828 120.200 0.011 0.000 2.289 223 E HA 0.042 4.392 4.350 0.000 0.000 0.278 223 E C -0.085 176.538 176.600 0.037 0.000 1.032 223 E CA -0.178 56.190 56.400 -0.053 0.000 0.854 223 E CB 0.564 30.227 29.700 -0.062 0.000 1.046 223 E HN 0.618 nan 8.360 nan 0.000 0.409 224 Y N 1.835 122.186 120.300 0.084 0.000 2.539 224 Y HA 0.355 4.905 4.550 0.000 0.000 0.284 224 Y C 0.769 176.729 175.900 0.101 0.000 1.134 224 Y CA -0.240 57.908 58.100 0.080 0.000 1.251 224 Y CB 0.320 38.820 38.460 0.067 0.000 1.260 224 Y HN 0.318 nan 8.280 nan 0.000 0.528 225 T N 0.405 115.009 114.554 0.084 0.000 2.900 225 T HA 0.810 5.160 4.350 0.000 0.000 0.303 225 T C -1.870 172.893 174.700 0.106 0.000 1.142 225 T CA -0.213 61.989 62.100 0.170 0.000 1.007 225 T CB 1.521 70.565 68.868 0.292 0.000 1.156 225 T HN 0.678 nan 8.240 nan 0.000 0.490 226 A N 3.688 126.550 122.820 0.069 0.000 2.491 226 A HA 0.619 4.939 4.320 0.000 0.000 0.293 226 A C -1.164 176.337 177.584 -0.139 0.000 1.047 226 A CA -0.662 51.366 52.037 -0.016 0.000 0.735 226 A CB 0.924 19.885 19.000 -0.066 0.000 1.281 226 A HN 0.682 nan 8.150 nan 0.000 0.398 227 I N 3.341 123.806 120.570 -0.175 0.000 2.269 227 I HA 0.309 4.479 4.170 0.000 0.000 0.293 227 I C -0.373 175.532 176.117 -0.354 0.000 1.106 227 I CA -0.379 60.705 61.300 -0.361 0.000 1.248 227 I CB 0.120 37.998 38.000 -0.203 0.000 1.444 227 I HN 0.229 nan 8.210 nan 0.000 0.497 228 V N 7.252 126.871 119.914 -0.493 0.000 2.409 228 V HA 0.465 4.585 4.120 0.000 0.000 0.291 228 V C -0.259 175.502 176.094 -0.555 0.000 1.020 228 V CA -0.466 61.616 62.300 -0.364 0.000 0.848 228 V CB 1.628 33.322 31.823 -0.215 0.000 0.990 228 V HN 0.333 nan 8.190 nan 0.000 0.430 229 F N 3.594 123.468 119.950 -0.127 0.000 2.492 229 F HA 0.663 5.190 4.527 0.000 0.000 0.327 229 F C 0.310 176.052 175.800 -0.096 0.000 1.079 229 F CA -0.900 57.021 58.000 -0.133 0.000 0.967 229 F CB 1.869 40.810 39.000 -0.098 0.000 1.169 229 F HN 0.416 nan 8.300 nan 0.000 0.472 230 K N 0.103 120.556 120.400 0.088 0.000 2.323 230 K HA 0.750 5.070 4.320 0.000 0.000 0.259 230 K C -1.067 175.560 176.600 0.046 0.000 0.947 230 K CA -0.635 55.676 56.287 0.040 0.000 0.819 230 K CB 1.705 34.203 32.500 -0.003 0.000 1.109 230 K HN 0.675 nan 8.250 nan 0.000 0.429 231 T N -0.225 114.347 114.554 0.031 0.000 2.907 231 T HA 0.301 4.651 4.350 0.000 0.000 0.292 231 T C 0.269 174.973 174.700 0.007 0.000 1.043 231 T CA -0.804 61.305 62.100 0.014 0.000 1.003 231 T CB 1.799 70.667 68.868 0.001 0.000 1.084 231 T HN 0.563 nan 8.240 nan 0.000 0.483 232 E N 0.493 120.694 120.200 0.001 0.000 2.086 232 E HA 0.151 4.501 4.350 0.000 0.000 0.190 232 E C 0.359 176.958 176.600 -0.000 0.000 0.975 232 E CA 0.998 57.398 56.400 0.000 0.000 0.813 232 E CB 0.104 29.803 29.700 -0.002 0.000 0.768 232 E HN 0.637 nan 8.360 nan 0.000 0.457 233 Q N -0.783 119.014 119.800 -0.005 0.000 2.416 233 Q HA 0.429 4.769 4.340 0.000 0.000 0.279 233 Q C -1.202 174.797 176.000 -0.002 0.000 1.101 233 Q CA -0.889 54.913 55.803 -0.002 0.000 0.830 233 Q CB 2.498 31.233 28.738 -0.005 0.000 1.402 233 Q HN -0.015 nan 8.270 nan 0.000 0.445 234 V N 0.757 120.675 119.914 0.007 0.000 2.415 234 V HA 0.200 4.320 4.120 0.000 0.000 0.267 234 V C -0.299 175.802 176.094 0.012 0.000 1.042 234 V CA -0.707 61.602 62.300 0.016 0.000 1.000 234 V CB 0.051 31.893 31.823 0.031 0.000 1.015 234 V HN 0.534 nan 8.190 nan 0.000 0.478 235 Q N 3.071 122.868 119.800 -0.006 0.000 2.288 235 Q HA 0.168 4.508 4.340 0.000 0.000 0.258 235 Q C 0.586 176.597 176.000 0.017 0.000 0.957 235 Q CA -0.360 55.425 55.803 -0.031 0.000 0.919 235 Q CB 1.516 30.199 28.738 -0.092 0.000 1.185 235 Q HN 0.770 nan 8.270 nan 0.000 0.408 236 D N 1.762 122.193 120.400 0.051 0.000 2.191 236 D HA -0.181 4.459 4.640 0.000 0.000 0.195 236 D C 0.490 176.986 176.300 0.326 0.000 1.003 236 D CA 1.845 55.958 54.000 0.188 0.000 0.867 236 D CB -0.199 40.743 40.800 0.236 0.000 0.926 236 D HN 0.626 nan 8.370 nan 0.000 0.450 237 Y N -2.406 117.931 120.300 0.063 0.000 2.521 237 Y HA 0.539 5.089 4.550 0.000 0.000 0.332 237 Y C -1.354 174.491 175.900 -0.093 0.000 1.121 237 Y CA -1.384 56.631 58.100 -0.143 0.000 1.037 237 Y CB 0.651 38.826 38.460 -0.475 0.000 1.330 237 Y HN -0.289 nan 8.280 nan 0.000 0.452 238 I N 4.202 124.737 120.570 -0.059 0.000 2.321 238 I HA 0.310 4.480 4.170 0.000 0.000 0.291 238 I C -0.817 175.290 176.117 -0.017 0.000 0.998 238 I CA -0.719 60.513 61.300 -0.114 0.000 1.227 238 I CB 1.687 39.556 38.000 -0.219 0.000 1.368 238 I HN 0.646 nan 8.210 nan 0.000 0.466 239 L N 8.985 130.250 121.223 0.070 0.000 2.417 239 L HA 0.428 4.768 4.340 0.000 0.000 0.258 239 L C -0.349 176.555 176.870 0.055 0.000 1.088 239 L CA -0.519 54.385 54.840 0.106 0.000 0.975 239 L CB 0.168 42.388 42.059 0.268 0.000 1.341 239 L HN 0.502 nan 8.230 nan 0.000 0.431 240 I N 0.768 121.356 120.570 0.031 0.000 2.353 240 I HA 0.551 4.721 4.170 0.000 0.000 0.293 240 I C -0.356 175.709 176.117 -0.086 0.000 0.992 240 I CA -0.221 61.121 61.300 0.070 0.000 1.268 240 I CB 1.200 39.421 38.000 0.369 0.000 1.387 240 I HN 0.354 nan 8.210 nan 0.000 0.478 241 N N 3.472 122.018 118.700 -0.256 0.000 2.346 241 N HA 0.321 5.061 4.740 0.000 0.000 0.289 241 N C 0.422 175.712 175.510 -0.367 0.000 1.027 241 N CA -0.143 52.756 53.050 -0.251 0.000 0.864 241 N CB 1.962 40.362 38.487 -0.144 0.000 1.370 241 N HN 0.826 nan 8.380 nan 0.000 0.481 242 T N -1.189 113.140 114.554 -0.374 0.000 3.107 242 T HA 0.001 4.351 4.350 0.000 0.000 0.249 242 T C 0.504 175.137 174.700 -0.112 0.000 1.096 242 T CA -0.240 61.684 62.100 -0.293 0.000 1.012 242 T CB -0.204 68.307 68.868 -0.595 0.000 0.977 242 T HN 0.476 nan 8.240 nan 0.000 0.527 243 D N 2.645 122.995 120.400 -0.083 0.000 2.493 243 D HA -0.057 4.583 4.640 0.000 0.000 0.240 243 D C 1.720 178.006 176.300 -0.023 0.000 1.142 243 D CA 0.342 54.334 54.000 -0.013 0.000 0.872 243 D CB 1.621 42.440 40.800 0.031 0.000 1.173 243 D HN 0.166 nan 8.370 nan 0.000 0.467 244 V N 2.635 122.536 119.914 -0.021 0.000 2.343 244 V HA -0.205 3.915 4.120 0.000 0.000 0.247 244 V C 1.797 177.852 176.094 -0.066 0.000 1.051 244 V CA 1.373 63.654 62.300 -0.032 0.000 1.036 244 V CB -0.593 31.206 31.823 -0.042 0.000 0.654 244 V HN 0.496 nan 8.190 nan 0.000 0.451 245 N N 2.052 120.672 118.700 -0.134 0.000 2.120 245 N HA -0.103 4.637 4.740 0.000 0.000 0.188 245 N C 0.724 176.234 175.510 -0.000 0.000 1.024 245 N CA 1.921 54.878 53.050 -0.155 0.000 0.852 245 N CB -0.347 37.842 38.487 -0.498 0.000 1.003 245 N HN 0.929 nan 8.380 nan 0.000 0.424 246 D N -0.068 120.369 120.400 0.062 0.000 2.739 246 D HA 0.051 4.691 4.640 0.000 0.000 0.335 246 D C -0.542 175.760 176.300 0.003 0.000 1.216 246 D CA -0.327 53.724 54.000 0.084 0.000 0.808 246 D CB -0.624 40.288 40.800 0.187 0.000 1.121 246 D HN 0.042 nan 8.370 nan 0.000 0.499 247 E N 0.514 120.688 120.200 -0.043 0.000 2.493 247 E HA 0.137 4.487 4.350 0.000 0.000 0.255 247 E C -0.723 175.752 176.600 -0.208 0.000 0.999 247 E CA 0.483 56.803 56.400 -0.134 0.000 0.934 247 E CB 0.540 30.206 29.700 -0.056 0.000 0.940 247 E HN 0.134 nan 8.360 nan 0.000 0.473 248 T N 4.603 118.940 114.554 -0.362 0.000 2.841 248 T HA 0.388 4.738 4.350 0.000 0.000 0.285 248 T C -1.581 172.846 174.700 -0.454 0.000 0.991 248 T CA -0.456 61.487 62.100 -0.262 0.000 0.966 248 T CB 0.342 69.160 68.868 -0.083 0.000 0.962 248 T HN 0.279 nan 8.240 nan 0.000 0.438 249 Y N 2.902 123.280 120.300 0.130 0.000 2.373 249 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 249 Y C 0.064 175.977 175.900 0.021 0.000 0.979 249 Y CA -1.007 57.170 58.100 0.130 0.000 1.080 249 Y CB 1.731 40.391 38.460 0.333 0.000 1.190 249 Y HN 0.530 nan 8.280 nan 0.000 0.446 250 Q N 1.260 121.093 119.800 0.056 0.000 2.364 250 Q HA 0.557 4.897 4.340 0.000 0.000 0.257 250 Q C -1.165 174.754 176.000 -0.136 0.000 0.956 250 Q CA -1.044 54.717 55.803 -0.069 0.000 0.924 250 Q CB 1.709 30.391 28.738 -0.094 0.000 1.413 250 Q HN 0.872 nan 8.270 nan 0.000 0.418 251 G N 2.403 111.053 108.800 -0.250 0.000 2.350 251 G HA2 0.411 4.371 3.960 0.000 0.000 0.306 251 G HA3 0.411 4.371 3.960 0.000 0.000 0.306 251 G C -1.210 173.515 174.900 -0.293 0.000 1.094 251 G CA -0.400 44.551 45.100 -0.248 0.000 0.953 251 G HN 0.515 nan 8.290 nan 0.000 0.420 252 W N 1.858 122.841 121.300 -0.528 0.000 2.322 252 W HA 0.489 5.149 4.660 0.000 0.000 0.307 252 W C 0.627 176.905 176.519 -0.403 0.000 1.220 252 W CA -0.455 56.553 57.345 -0.563 0.000 1.210 252 W CB 1.406 30.229 29.460 -1.061 0.000 1.223 252 W HN 0.251 nan 8.180 nan 0.000 0.511 253 K N 3.255 123.631 120.400 -0.040 0.000 2.502 253 K HA 0.507 4.827 4.320 0.000 0.000 0.254 253 K C 0.737 177.373 176.600 0.060 0.000 0.947 253 K CA 0.245 56.535 56.287 0.004 0.000 0.834 253 K CB 1.049 33.531 32.500 -0.030 0.000 1.112 253 K HN 0.671 nan 8.250 nan 0.000 0.427 254 G N 2.231 111.097 108.800 0.109 0.000 2.602 254 G HA2 -0.427 3.533 3.960 0.000 0.000 0.310 254 G HA3 -0.427 3.533 3.960 0.000 0.000 0.310 254 G C 0.649 175.670 174.900 0.203 0.000 1.183 254 G CA 0.935 46.111 45.100 0.126 0.000 0.979 254 G HN 0.702 nan 8.290 nan 0.000 0.545 255 T N -2.005 112.648 114.554 0.165 0.000 3.054 255 T HA 0.482 4.832 4.350 0.000 0.000 0.255 255 T C 0.743 175.526 174.700 0.139 0.000 1.035 255 T CA 1.278 63.510 62.100 0.221 0.000 0.941 255 T CB 0.322 69.274 68.868 0.140 0.000 1.026 255 T HN 0.800 nan 8.240 nan 0.000 0.533 256 T N 2.860 117.416 114.554 0.003 0.000 2.767 256 T HA 0.698 5.048 4.350 0.000 0.000 0.288 256 T C -0.160 174.247 174.700 -0.487 0.000 0.963 256 T CA -0.612 61.377 62.100 -0.185 0.000 1.019 256 T CB 1.327 70.122 68.868 -0.121 0.000 0.923 256 T HN 0.431 nan 8.240 nan 0.000 0.468 257 A N 4.357 126.703 122.820 -0.789 0.000 2.260 257 A HA 0.724 5.044 4.320 0.000 0.000 0.314 257 A C -0.399 176.825 177.584 -0.600 0.000 1.257 257 A CA -0.707 50.617 52.037 -1.189 0.000 0.871 257 A CB 0.184 18.264 19.000 -1.534 0.000 1.166 257 A HN 0.855 nan 8.150 nan 0.000 0.522 258 L N 2.223 123.157 121.223 -0.482 0.000 2.329 258 L HA 0.372 4.712 4.340 0.000 0.000 0.279 258 L C 0.074 176.830 176.870 -0.191 0.000 1.014 258 L CA -0.995 53.688 54.840 -0.262 0.000 0.814 258 L CB 1.810 43.752 42.059 -0.195 0.000 1.257 258 L HN 0.790 nan 8.230 nan 0.000 0.424 259 N N 2.774 121.420 118.700 -0.090 0.000 2.420 259 N HA 0.170 4.910 4.740 0.000 0.000 0.262 259 N C 0.195 175.743 175.510 0.062 0.000 1.144 259 N CA 0.051 53.109 53.050 0.012 0.000 0.952 259 N CB 0.751 39.274 38.487 0.061 0.000 1.081 259 N HN 0.599 nan 8.380 nan 0.000 0.480 260 L N 3.334 124.611 121.223 0.090 0.000 2.628 260 L HA 0.146 4.486 4.340 0.000 0.000 0.229 260 L C 1.223 178.289 176.870 0.326 0.000 1.137 260 L CA -0.199 54.705 54.840 0.107 0.000 0.909 260 L CB -0.363 41.559 42.059 -0.229 0.000 1.137 260 L HN 0.539 nan 8.230 nan 0.000 0.470 261 F N 2.975 123.053 119.950 0.214 0.000 2.095 261 F HA -0.128 4.399 4.527 0.000 0.000 0.298 261 F C -0.529 175.364 175.800 0.155 0.000 1.104 261 F CA 1.771 59.875 58.000 0.173 0.000 1.232 261 F CB -0.969 38.170 39.000 0.231 0.000 0.987 261 F HN 0.104 nan 8.300 nan 0.000 0.475 262 P HA -0.085 nan 4.420 nan 0.000 0.226 262 P C 1.604 178.947 177.300 0.072 0.000 1.153 262 P CA 0.963 64.200 63.100 0.227 0.000 0.777 262 P CB 0.035 31.874 31.700 0.232 0.000 0.794 263 V N -1.425 118.494 119.914 0.008 0.000 3.649 263 V HA 0.148 4.268 4.120 0.000 0.000 0.275 263 V C 0.920 176.922 176.094 -0.153 0.000 1.281 263 V CA 0.090 62.380 62.300 -0.017 0.000 1.143 263 V CB -0.658 31.196 31.823 0.052 0.000 0.892 263 V HN 0.095 nan 8.190 nan 0.000 0.441 264 M N 0.548 119.873 119.600 -0.457 0.000 2.274 264 M HA 0.259 4.739 4.480 0.000 0.000 0.344 264 M C -0.231 175.447 176.300 -1.037 0.000 1.161 264 M CA -0.111 54.672 55.300 -0.862 0.000 1.126 264 M CB 0.920 32.804 32.600 -1.194 0.000 1.522 264 M HN 0.068 nan 8.290 nan 0.000 0.461 265 D N 3.715 123.679 120.400 -0.727 0.000 2.348 265 D HA 0.038 4.678 4.640 0.000 0.000 0.259 265 D C 0.325 176.356 176.300 -0.448 0.000 1.296 265 D CA 0.152 53.872 54.000 -0.467 0.000 0.931 265 D CB 0.124 40.759 40.800 -0.275 0.000 1.067 265 D HN 0.442 nan 8.370 nan 0.000 0.503 266 F N 1.870 121.716 119.950 -0.174 0.000 2.325 266 F HA -0.042 4.485 4.527 0.000 0.000 0.299 266 F C 2.388 178.144 175.800 -0.073 0.000 1.090 266 F CA 0.477 58.387 58.000 -0.151 0.000 1.392 266 F CB -0.129 38.768 39.000 -0.173 0.000 1.053 266 F HN 0.422 nan 8.300 nan 0.000 0.521 267 E N 0.685 120.941 120.200 0.093 0.000 2.072 267 E HA -0.154 4.196 4.350 0.000 0.000 0.190 267 E C 2.306 178.940 176.600 0.056 0.000 0.982 267 E CA 0.862 57.300 56.400 0.063 0.000 0.803 267 E CB 0.051 29.775 29.700 0.040 0.000 0.755 267 E HN 0.340 nan 8.360 nan 0.000 0.453 268 R N -0.487 120.029 120.500 0.027 0.000 2.092 268 R HA -0.109 4.231 4.340 0.000 0.000 0.231 268 R C 0.744 177.111 176.300 0.112 0.000 1.119 268 R CA 0.539 56.658 56.100 0.032 0.000 0.970 268 R CB -0.263 30.017 30.300 -0.033 0.000 0.864 268 R HN 0.179 nan 8.270 nan 0.000 0.440 269 Y N 2.589 122.860 120.300 -0.048 0.000 2.530 269 Y HA 0.071 4.621 4.550 0.000 0.000 0.340 269 Y C 1.038 176.969 175.900 0.051 0.000 1.247 269 Y CA -0.653 57.443 58.100 -0.007 0.000 1.727 269 Y CB -0.401 38.006 38.460 -0.089 0.000 1.613 269 Y HN -0.102 nan 8.280 nan 0.000 0.464 270 R N 1.024 121.721 120.500 0.329 0.000 2.112 270 R HA 0.031 4.371 4.340 0.000 0.000 0.216 270 R C 0.217 176.642 176.300 0.209 0.000 1.080 270 R CA 1.024 57.246 56.100 0.203 0.000 0.996 270 R CB 0.424 30.828 30.300 0.173 0.000 0.902 270 R HN 0.505 nan 8.270 nan 0.000 0.449 271 T N -1.780 112.973 114.554 0.332 0.000 2.864 271 T HA 0.285 4.635 4.350 0.000 0.000 0.299 271 T C -0.069 174.882 174.700 0.419 0.000 1.166 271 T CA -0.727 61.544 62.100 0.284 0.000 1.007 271 T CB 2.198 71.171 68.868 0.174 0.000 1.219 271 T HN 0.080 nan 8.240 nan 0.000 0.506 272 R N 1.547 122.245 120.500 0.329 0.000 2.175 272 R HA 0.314 4.654 4.340 0.000 0.000 0.202 272 R C 0.532 176.960 176.300 0.214 0.000 1.018 272 R CA 0.146 56.441 56.100 0.326 0.000 1.029 272 R CB 0.196 30.661 30.300 0.275 0.000 0.959 272 R HN 0.491 nan 8.270 nan 0.000 0.480 273 I N 3.652 124.314 120.570 0.153 0.000 2.505 273 I HA 0.016 4.186 4.170 0.000 0.000 0.287 273 I C 0.055 176.186 176.117 0.022 0.000 1.104 273 I CA -0.040 61.319 61.300 0.100 0.000 1.387 273 I CB 0.289 38.328 38.000 0.066 0.000 1.404 273 I HN 0.109 nan 8.210 nan 0.000 0.528 274 I N 6.645 127.209 120.570 -0.009 0.000 2.371 274 I HA 0.231 4.401 4.170 0.000 0.000 0.290 274 I C 0.799 176.888 176.117 -0.047 0.000 1.028 274 I CA -0.397 60.850 61.300 -0.087 0.000 1.345 274 I CB 0.488 38.312 38.000 -0.292 0.000 1.407 274 I HN 0.445 nan 8.210 nan 0.000 0.501 275 E N 5.256 125.407 120.200 -0.080 0.000 2.254 275 E HA 0.341 4.691 4.350 0.000 0.000 0.261 275 E C -0.255 176.391 176.600 0.077 0.000 1.051 275 E CA -0.971 55.367 56.400 -0.103 0.000 0.902 275 E CB 1.149 30.629 29.700 -0.366 0.000 1.168 275 E HN 0.288 nan 8.360 nan 0.000 0.423 276 K N 0.651 121.081 120.400 0.049 0.000 2.453 276 K HA 0.310 4.630 4.320 0.000 0.000 0.280 276 K C 0.457 177.130 176.600 0.122 0.000 1.045 276 K CA 0.478 56.812 56.287 0.078 0.000 1.059 276 K CB 0.222 32.752 32.500 0.049 0.000 0.901 276 K HN 0.704 nan 8.250 nan 0.000 0.475 277 G N 1.988 110.868 108.800 0.132 0.000 2.601 277 G HA2 0.009 3.969 3.960 0.000 0.000 0.080 277 G HA3 0.009 3.969 3.960 0.000 0.000 0.080 277 G C -1.723 173.245 174.900 0.113 0.000 1.046 277 G CA -0.489 44.692 45.100 0.135 0.000 1.143 277 G HN 0.616 nan 8.290 nan 0.000 0.507 278 Q N -1.118 118.746 119.800 0.108 0.000 2.511 278 Q HA 0.774 5.114 4.340 0.000 0.000 0.289 278 Q C -1.129 174.871 176.000 0.001 0.000 1.021 278 Q CA -0.980 54.865 55.803 0.070 0.000 0.785 278 Q CB 2.363 31.132 28.738 0.052 0.000 1.472 278 Q HN 0.723 nan 8.270 nan 0.000 0.411 279 M N 1.249 120.803 119.600 -0.077 0.000 2.311 279 M HA 0.456 4.936 4.480 0.000 0.000 0.325 279 M C -1.507 174.598 176.300 -0.324 0.000 1.061 279 M CA -0.299 54.755 55.300 -0.410 0.000 0.957 279 M CB 2.122 34.294 32.600 -0.712 0.000 1.646 279 M HN 0.792 nan 8.290 nan 0.000 0.434 280 E N 4.475 124.433 120.200 -0.404 0.000 2.195 280 E HA 0.492 4.842 4.350 0.000 0.000 0.271 280 E C -1.454 174.945 176.600 -0.334 0.000 0.923 280 E CA -0.754 55.492 56.400 -0.256 0.000 0.790 280 E CB 2.401 32.002 29.700 -0.164 0.000 1.155 280 E HN 0.672 nan 8.360 nan 0.000 0.402 281 L N 3.949 125.033 121.223 -0.232 0.000 2.275 281 L HA 0.465 4.805 4.340 0.000 0.000 0.288 281 L C -0.237 176.568 176.870 -0.108 0.000 1.046 281 L CA -0.504 54.218 54.840 -0.197 0.000 0.805 281 L CB 0.429 42.407 42.059 -0.135 0.000 1.193 281 L HN 0.358 nan 8.230 nan 0.000 0.426 282 I N 3.443 123.957 120.570 -0.094 0.000 2.339 282 I HA 0.242 4.412 4.170 0.000 0.000 0.290 282 I C 0.399 176.504 176.117 -0.021 0.000 0.994 282 I CA -0.527 60.739 61.300 -0.057 0.000 1.191 282 I CB 1.190 39.151 38.000 -0.065 0.000 1.343 282 I HN 0.714 nan 8.210 nan 0.000 0.458 283 N N 5.261 123.956 118.700 -0.009 0.000 2.740 283 N HA -0.190 4.550 4.740 0.000 0.000 0.248 283 N C -1.620 173.906 175.510 0.027 0.000 1.062 283 N CA 0.838 53.894 53.050 0.009 0.000 0.704 283 N CB -0.832 37.663 38.487 0.014 0.000 0.968 283 N HN 0.574 nan 8.380 nan 0.000 0.547 284 L N 0.153 121.391 121.223 0.025 0.000 2.381 284 L HA 0.377 4.717 4.340 0.000 0.000 0.274 284 L C 1.509 178.413 176.870 0.057 0.000 0.988 284 L CA -0.242 54.630 54.840 0.055 0.000 0.824 284 L CB 1.741 43.830 42.059 0.050 0.000 1.263 284 L HN 0.232 nan 8.230 nan 0.000 0.410 285 S N 1.620 117.366 115.700 0.077 0.000 2.395 285 S HA 0.027 4.497 4.470 0.000 0.000 0.225 285 S C 0.532 175.164 174.600 0.053 0.000 1.027 285 S CA 0.460 58.689 58.200 0.047 0.000 0.965 285 S CB 0.251 63.472 63.200 0.034 0.000 0.812 285 S HN 0.646 nan 8.310 nan 0.000 0.482 286 K N -0.002 120.479 120.400 0.136 0.000 2.532 286 K HA 0.663 4.983 4.320 0.000 0.000 0.265 286 K C -2.198 174.634 176.600 0.386 0.000 0.948 286 K CA -0.527 55.873 56.287 0.189 0.000 0.842 286 K CB 2.059 34.563 32.500 0.008 0.000 1.392 286 K HN 0.278 nan 8.250 nan 0.000 0.436 287 A N 2.542 125.607 122.820 0.407 0.000 2.547 287 A HA 0.514 4.834 4.320 0.000 0.000 0.297 287 A C -1.823 176.047 177.584 0.478 0.000 1.056 287 A CA -0.755 51.499 52.037 0.363 0.000 0.688 287 A CB 1.511 20.634 19.000 0.205 0.000 1.282 287 A HN 0.719 nan 8.150 nan 0.000 0.400 288 E N 1.205 121.564 120.200 0.266 0.000 2.216 288 E HA 0.549 4.899 4.350 0.000 0.000 0.260 288 E C -1.776 174.864 176.600 0.067 0.000 0.880 288 E CA -0.094 56.465 56.400 0.266 0.000 0.765 288 E CB 1.930 31.733 29.700 0.173 0.000 1.174 288 E HN 0.478 nan 8.360 nan 0.000 0.417 289 F N 1.813 121.869 119.950 0.177 0.000 2.522 289 F HA 0.438 4.965 4.527 0.000 0.000 0.324 289 F C 0.329 176.172 175.800 0.072 0.000 1.077 289 F CA -0.929 57.141 58.000 0.116 0.000 0.944 289 F CB 1.614 40.663 39.000 0.081 0.000 1.175 289 F HN 0.003 nan 8.300 nan 0.000 0.468 290 K N 4.394 124.896 120.400 0.170 0.000 2.559 290 K HA 0.381 4.701 4.320 0.000 0.000 0.249 290 K C -1.049 175.500 176.600 -0.085 0.000 0.958 290 K CA -0.466 55.759 56.287 -0.103 0.000 0.901 290 K CB 1.793 34.128 32.500 -0.275 0.000 1.124 290 K HN 0.412 nan 8.250 nan 0.000 0.437 291 I N 3.597 124.113 120.570 -0.089 0.000 2.395 291 I HA 0.155 4.325 4.170 0.000 0.000 0.289 291 I C 0.616 176.685 176.117 -0.079 0.000 1.023 291 I CA -0.337 60.953 61.300 -0.017 0.000 1.350 291 I CB 1.014 39.023 38.000 0.014 0.000 1.409 291 I HN 0.418 nan 8.210 nan 0.000 0.507 292 K N 7.476 127.853 120.400 -0.039 0.000 2.579 292 K HA 0.481 4.801 4.320 0.000 0.000 0.225 292 K C -0.578 175.832 176.600 -0.317 0.000 0.992 292 K CA -0.806 55.482 56.287 0.001 0.000 1.018 292 K CB 1.091 33.779 32.500 0.313 0.000 1.249 292 K HN 0.574 nan 8.250 nan 0.000 0.489 293 R N 1.793 122.285 120.500 -0.013 0.000 2.540 293 R HA 0.403 4.743 4.340 0.000 0.000 0.287 293 R C -0.470 176.081 176.300 0.419 0.000 0.980 293 R CA -1.013 55.149 56.100 0.103 0.000 0.966 293 R CB 1.315 31.685 30.300 0.117 0.000 1.106 293 R HN 0.296 nan 8.270 nan 0.000 0.480 294 K N 0.440 121.210 120.400 0.615 0.000 2.187 294 K HA 0.311 4.631 4.320 0.000 0.000 0.247 294 K C -0.681 176.124 176.600 0.340 0.000 1.019 294 K CA 0.088 56.697 56.287 0.536 0.000 0.893 294 K CB 0.971 33.695 32.500 0.373 0.000 1.025 294 K HN 0.817 nan 8.250 nan 0.000 0.500 295 A N 2.293 125.300 122.820 0.313 0.000 2.541 295 A HA 0.153 4.473 4.320 0.000 0.000 0.285 295 A C -0.135 177.620 177.584 0.284 0.000 1.058 295 A CA -0.688 51.502 52.037 0.255 0.000 0.886 295 A CB 0.616 19.748 19.000 0.220 0.000 1.411 295 A HN 0.802 nan 8.150 nan 0.000 0.403 296 D N 0.821 121.361 120.400 0.233 0.000 2.097 296 D HA -0.045 4.595 4.640 0.000 0.000 0.195 296 D C -0.018 176.497 176.300 0.359 0.000 0.989 296 D CA 2.076 56.215 54.000 0.231 0.000 0.827 296 D CB 0.231 41.134 40.800 0.173 0.000 0.966 296 D HN 0.485 nan 8.370 nan 0.000 0.456 297 F N 0.628 120.703 119.950 0.207 0.000 2.529 297 F HA 0.402 4.929 4.527 0.000 0.000 0.320 297 F C -0.655 175.203 175.800 0.096 0.000 1.118 297 F CA -0.596 57.537 58.000 0.223 0.000 0.915 297 F CB 1.545 40.625 39.000 0.134 0.000 1.161 297 F HN -0.385 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.525 119.914 -0.648 0.000 2.409 298 V HA 0.000 4.120 4.120 0.000 0.000 0.244 298 V CA 0.000 61.783 62.300 -0.862 0.000 1.235 298 V CB 0.000 31.206 31.823 -1.027 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556