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 2x53_1_T DATA FIRST_RESID 1 DATA SEQUENCE GVRQYKIHTN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.834 174.900 -0.110 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 2 V N 2.856 122.713 119.914 -0.094 0.000 3.133 2 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 2 V C 0.906 176.916 176.094 -0.140 0.000 1.084 2 V CA -0.791 61.453 62.300 -0.094 0.000 1.089 2 V CB 1.364 33.154 31.823 -0.055 0.000 1.073 2 V HN 0.585 nan 8.190 nan 0.000 0.477 3 R N 2.478 122.886 120.500 -0.153 0.000 2.491 3 R HA 0.144 4.484 4.340 -0.000 0.000 0.283 3 R C -0.886 175.284 176.300 -0.216 0.000 1.072 3 R CA -0.015 55.954 56.100 -0.219 0.000 1.048 3 R CB 0.573 30.759 30.300 -0.189 0.000 0.983 3 R HN 0.726 nan 8.270 nan 0.000 0.450 4 Q N 4.240 123.914 119.800 -0.209 0.000 2.341 4 Q HA 0.258 4.598 4.340 -0.000 0.000 0.268 4 Q C -1.262 174.714 176.000 -0.040 0.000 1.013 4 Q CA -0.645 55.085 55.803 -0.121 0.000 0.798 4 Q CB 1.565 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 0.433 4.982 4.550 -0.000 0.000 0.334 5 Y C 0.226 176.124 175.900 -0.004 0.000 1.067 5 Y CA -0.463 57.670 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 3.688 124.232 120.400 0.240 0.000 2.482 6 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 6 K C -1.540 175.205 176.600 0.242 0.000 0.936 6 K CA -0.756 55.632 56.287 0.169 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 3.472 124.119 120.570 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 -0.340 61.061 61.300 0.168 0.000 1.227 7 I CB 1.012 39.051 38.000 0.065 0.000 1.366 7 I HN 0.558 nan 8.210 nan 0.000 0.466 8 H N 4.395 123.521 119.070 0.094 0.000 2.529 8 H HA 0.229 4.785 4.556 -0.000 0.000 0.348 8 H C 0.733 176.067 175.328 0.010 0.000 1.079 8 H CA -0.356 55.733 56.048 0.069 0.000 1.198 8 H CB 2.119 31.900 29.762 0.033 0.000 1.521 8 H HN 0.601 nan 8.280 nan 0.000 0.514 9 T N -0.006 114.614 114.554 0.111 0.000 2.698 9 T HA -0.158 4.192 4.350 -0.000 0.000 0.260 9 T C 0.940 175.592 174.700 -0.080 0.000 1.044 9 T CA 0.800 62.908 62.100 0.014 0.000 1.149 9 T CB 0.015 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 1.189 119.863 118.700 -0.043 0.000 2.790 10 N HA 0.253 4.993 4.740 -0.000 0.000 0.256 10 N C -0.950 174.524 175.510 -0.061 0.000 1.409 10 N CA -0.500 52.493 53.050 -0.096 0.000 0.799 10 N CB 0.105 38.550 38.487 -0.070 0.000 1.170 10 N HN 0.311 nan 8.380 nan 0.000 0.507 11 L N 2.494 123.665 121.223 -0.087 0.000 2.490 11 L HA 0.160 4.500 4.340 -0.000 0.000 0.274 11 L C 0.062 176.806 176.870 -0.210 0.000 1.201 11 L CA 1.411 56.146 54.840 -0.175 0.000 0.869 11 L CB 0.126 41.968 42.059 -0.360 0.000 1.123 11 L HN 0.880 nan 8.230 nan 0.000 0.484 12 D N 1.093 121.347 120.400 -0.244 0.000 3.070 12 D HA -0.118 4.522 4.640 -0.000 0.000 0.210 12 D C -0.165 176.125 176.300 -0.017 0.000 1.103 12 D CA 1.112 55.049 54.000 -0.105 0.000 0.980 12 D CB -1.601 39.187 40.800 -0.020 0.000 1.100 12 D HN 0.860 nan 8.370 nan 0.000 0.423 13 G N -2.253 106.529 108.800 -0.030 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 0.971 175.864 174.900 -0.011 0.000 1.304 13 G CA 0.023 45.115 45.100 -0.012 0.000 0.941 13 G HN 0.443 nan 8.290 nan 0.000 0.475 14 T N -2.197 112.351 114.554 -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 1.617 63.708 62.100 -0.015 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 1.182 121.583 120.400 0.002 0.000 3.038 15 D HA 0.256 4.896 4.640 -0.000 0.000 0.243 15 D C -0.547 175.754 176.300 0.002 0.000 1.245 15 D CA -0.540 53.463 54.000 0.004 0.000 0.871 15 D CB -0.395 40.413 40.800 0.013 0.000 1.089 15 D HN 0.246 nan 8.370 nan 0.000 0.464 16 D N 1.055 121.455 120.400 -0.000 0.000 2.479 16 D HA 0.074 4.714 4.640 -0.000 0.000 0.218 16 D C -0.520 175.772 176.300 -0.014 0.000 1.131 16 D CA -0.617 53.389 54.000 0.009 0.000 0.916 16 D CB 0.454 41.277 40.800 0.038 0.000 1.022 16 D HN 0.096 nan 8.370 nan 0.000 0.515 17 K N 2.694 123.090 120.400 -0.006 0.000 2.368 17 K HA 0.264 4.584 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 -0.467 55.789 56.287 -0.052 0.000 0.973 17 K CB 0.723 33.216 32.500 -0.011 0.000 0.957 17 K HN 0.160 nan 8.250 nan 0.000 0.474 18 V N 5.000 124.791 119.914 -0.204 0.000 2.435 18 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 18 V C -0.937 175.009 176.094 -0.248 0.000 1.030 18 V CA -0.848 61.290 62.300 -0.271 0.000 0.881 18 V CB 0.927 32.503 31.823 -0.412 0.000 0.983 18 V HN 0.742 nan 8.190 nan 0.000 0.445 19 W N 2.326 123.528 121.300 -0.163 0.000 2.294 19 W HA 0.413 5.073 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 -0.520 56.756 57.345 -0.115 0.000 1.284 19 W CB 0.999 30.474 29.460 0.024 0.000 1.231 19 W HN 0.481 nan 8.180 nan 0.000 0.419 20 D N 3.206 123.590 120.400 -0.026 0.000 2.483 20 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 20 D C 1.210 177.449 176.300 -0.101 0.000 1.173 20 D CA 0.065 54.025 54.000 -0.066 0.000 0.964 20 D CB 0.909 41.656 40.800 -0.088 0.000 1.046 20 D HN 0.295 nan 8.370 nan 0.000 0.517 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 1.937 177.904 176.094 -0.212 0.000 1.080 21 V CA 1.109 63.208 62.300 -0.334 0.000 1.102 21 V CB -0.747 30.573 31.823 -0.839 0.000 0.705 21 V HN 0.314 nan 8.190 nan 0.000 0.475 22 T N 0.894 115.386 114.554 -0.105 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 63.767 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 0.440 119.073 118.700 -0.111 0.000 2.428 23 N HA 0.135 4.875 4.740 -0.000 0.000 0.181 23 N C 1.369 176.797 175.510 -0.137 0.000 1.028 23 N CA 0.357 53.337 53.050 -0.117 0.000 0.877 23 N CB -0.506 37.926 38.487 -0.092 0.000 1.064 23 N HN 0.352 nan 8.380 nan 0.000 0.434 24 G N 1.613 110.345 108.800 -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 0.053 nan 8.290 nan 0.000 0.553 25 K N -1.321 119.096 120.400 0.029 0.000 2.057 25 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 25 K C 1.081 177.818 176.600 0.228 0.000 1.049 25 K CA 0.460 56.836 56.287 0.149 0.000 0.931 25 K CB -0.425 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 2.498 122.454 119.914 0.070 0.000 2.383 26 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 26 V C -0.373 175.633 176.094 -0.145 0.000 1.036 26 V CA -0.462 61.770 62.300 -0.112 0.000 0.889 26 V CB 0.800 32.313 31.823 -0.517 0.000 0.985 26 V HN 0.183 nan 8.190 nan 0.000 0.459 27 R N 5.460 125.968 120.500 0.014 0.000 2.599 27 R HA 0.521 4.861 4.340 -0.000 0.000 0.295 27 R C -1.555 174.776 176.300 0.052 0.000 0.963 27 R CA -0.673 55.391 56.100 -0.061 0.000 0.883 27 R CB 2.064 32.336 30.300 -0.047 0.000 1.171 27 R HN 0.483 nan 8.270 nan 0.000 0.450 28 F N 2.762 122.514 119.950 -0.329 0.000 2.404 28 F HA 0.413 4.940 4.527 -0.000 0.000 0.354 28 F C -0.307 175.413 175.800 -0.133 0.000 1.122 28 F CA -1.025 56.833 58.000 -0.238 0.000 1.080 28 F CB 0.596 39.211 39.000 -0.642 0.000 1.131 28 F HN 0.360 nan 8.300 nan 0.000 0.471 29 Y N -0.132 120.439 120.300 0.452 0.000 2.576 29 Y HA 0.319 4.869 4.550 -0.000 0.000 0.346 29 Y C -0.084 176.035 175.900 0.365 0.000 1.018 29 Y CA -1.575 56.759 58.100 0.391 0.000 1.050 29 Y CB 1.337 39.964 38.460 0.279 0.000 1.280 29 Y HN 0.489 nan 8.280 nan 0.000 0.474 30 Q N 1.433 121.517 119.800 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 55.712 55.803 0.269 0.000 1.074 30 Q CB -0.975 27.872 28.738 0.181 0.000 1.236 30 Q HN 0.230 nan 8.270 nan 0.000 0.329 31 P HA -0.078 nan 4.420 nan 0.000 0.268 31 P C 0.728 177.923 177.300 -0.175 0.000 1.204 31 P CA 0.528 63.447 63.100 -0.303 0.000 0.768 31 P CB 1.355 32.919 31.700 -0.226 0.000 0.842 32 S N 2.825 118.376 115.700 -0.248 0.000 2.354 32 S HA -0.156 4.314 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 1.049 59.174 58.200 -0.125 0.000 1.037 32 S CB -0.620 62.499 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 0.450 5.190 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 -0.431 52.616 53.050 -0.005 0.000 0.905 33 N CB 1.643 40.137 38.487 0.012 0.000 1.586 33 N HN 0.247 nan 8.380 nan 0.000 0.490 34 L N 1.107 122.390 121.223 0.099 0.000 2.693 34 L HA 0.466 4.806 4.340 -0.000 0.000 0.235 34 L C 1.544 178.578 176.870 0.274 0.000 1.127 34 L CA -0.164 54.785 54.840 0.181 0.000 0.914 34 L CB 0.225 42.410 42.059 0.210 0.000 1.193 34 L HN 0.551 nan 8.230 nan 0.000 0.502 35 G N 0.803 109.781 108.800 0.297 0.000 2.580 35 G HA2 0.482 4.442 3.960 -0.000 0.000 0.225 35 G HA3 0.482 4.442 3.960 -0.000 0.000 0.225 35 G C -0.567 174.524 174.900 0.318 0.000 1.521 35 G CA -0.102 45.279 45.100 0.469 0.000 1.068 35 G HN 0.032 nan 8.290 nan 0.000 0.564 36 L N -3.800 117.569 121.223 0.243 0.000 2.568 36 L HA 0.700 5.039 4.340 -0.000 0.000 0.257 36 L C -0.914 175.999 176.870 0.071 0.000 1.024 36 L CA -1.095 53.828 54.840 0.138 0.000 0.854 36 L CB 1.690 43.846 42.059 0.163 0.000 1.460 36 L HN 0.496 nan 8.230 nan 0.000 0.409 37 Q N 0.039 119.864 119.800 0.042 0.000 2.377 37 Q HA 0.848 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 -0.788 55.028 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 0.451 116.158 115.700 0.012 0.000 2.547 38 S HA 0.516 4.986 4.470 -0.000 0.000 0.281 38 S C -1.395 173.211 174.600 0.010 0.000 1.118 38 S CA -0.528 57.679 58.200 0.011 0.000 0.947 38 S CB 1.778 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 3.549 118.110 114.554 0.011 0.000 2.874 39 T HA 0.379 4.729 4.350 -0.000 0.000 0.321 39 T C 0.576 175.287 174.700 0.018 0.000 1.075 39 T CA -0.647 61.461 62.100 0.015 0.000 0.966 39 T CB -0.257 68.618 68.868 0.013 0.000 1.001 39 T HN 0.677 nan 8.240 nan 0.000 0.476 40 N N 4.169 122.882 118.700 0.022 0.000 2.463 40 N HA -0.038 4.701 4.740 -0.000 0.000 0.181 40 N C -0.025 175.507 175.510 0.037 0.000 1.078 40 N CA 0.000 53.065 53.050 0.025 0.000 0.902 40 N CB -0.003 38.497 38.487 0.021 0.000 0.970 40 N HN 0.679 nan 8.380 nan 0.000 0.451 41 N N 0.950 119.679 118.700 0.048 0.000 2.725 41 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 41 N C -0.722 174.851 175.510 0.104 0.000 1.031 41 N CA 0.565 53.657 53.050 0.070 0.000 0.720 41 N CB -1.804 36.713 38.487 0.049 0.000 0.930 41 N HN 0.410 nan 8.380 nan 0.000 0.543 42 I N 0.248 120.878 120.570 0.101 0.000 2.347 42 I HA 0.126 4.295 4.170 -0.000 0.000 0.294 42 I C 0.692 176.909 176.117 0.167 0.000 1.090 42 I CA -0.155 61.205 61.300 0.100 0.000 1.314 42 I CB 0.426 38.450 38.000 0.040 0.000 1.423 42 I HN 0.142 nan 8.210 nan 0.000 0.503 43 W N 7.547 128.846 121.300 -0.003 0.000 2.520 43 W HA 0.431 5.091 4.660 -0.000 0.000 0.323 43 W C -1.113 175.404 176.519 -0.002 0.000 1.062 43 W CA -0.649 56.694 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 3.224 122.590 119.800 -0.722 0.000 2.330 44 Q HA 0.272 4.612 4.340 -0.000 0.000 0.269 44 Q C -0.551 175.141 176.000 -0.513 0.000 1.022 44 Q CA -0.525 55.004 55.803 -0.456 0.000 0.796 44 Q CB 2.374 30.901 28.738 -0.352 0.000 1.271 44 Q HN 0.376 nan 8.270 nan 0.000 0.450 45 S N 1.629 117.213 115.700 -0.194 0.000 2.498 45 S HA 0.363 4.833 4.470 -0.000 0.000 0.317 45 S C 0.006 174.568 174.600 -0.063 0.000 1.090 45 S CA -0.742 57.411 58.200 -0.078 0.000 1.089 45 S CB 1.054 64.290 63.200 0.060 0.000 0.997 45 S HN 0.846 nan 8.310 nan 0.000 0.470 46 N N 1.962 120.625 118.700 -0.062 0.000 2.714 46 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 46 N C 1.137 176.614 175.510 -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 37.209 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 0.563 45.619 45.100 -0.074 0.000 0.620 47 G HN 1.028 nan 8.290 nan 0.000 0.530 48 I N 0.267 120.802 120.570 -0.057 0.000 2.395 48 I HA 0.674 4.844 4.170 -0.000 0.000 0.289 48 I C 0.571 176.659 176.117 -0.049 0.000 1.023 48 I CA 0.026 61.301 61.300 -0.041 0.000 1.350 48 I CB 1.068 39.055 38.000 -0.021 0.000 1.409 48 I HN 0.228 nan 8.210 nan 0.000 0.507 49 G N 6.014 114.791 108.800 -0.039 0.000 2.322 49 G HA2 0.524 4.484 3.960 -0.000 0.000 0.309 49 G HA3 0.524 4.484 3.960 -0.000 0.000 0.309 49 G C -0.727 174.171 174.900 -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 4.128 124.054 119.914 0.021 0.000 2.417 50 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 50 V C 0.159 176.288 176.094 0.060 0.000 1.024 50 V CA -0.698 61.631 62.300 0.049 0.000 0.861 50 V CB 1.639 33.510 31.823 0.080 0.000 0.985 50 V HN 0.824 nan 8.190 nan 0.000 0.436 51 M N 3.908 123.535 119.600 0.045 0.000 2.205 51 M HA 0.592 5.072 4.480 -0.000 0.000 0.344 51 M C 0.781 177.107 176.300 0.043 0.000 1.085 51 M CA -0.203 55.124 55.300 0.044 0.000 1.001 51 M CB 1.470 34.087 32.600 0.028 0.000 1.626 51 M HN 0.800 nan 8.290 nan 0.000 0.442 52 G N 2.245 111.074 108.800 0.048 0.000 3.022 52 G HA2 0.285 4.245 3.960 -0.000 0.000 0.157 52 G HA3 0.285 4.245 3.960 -0.000 0.000 0.157 52 G C -0.509 174.407 174.900 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 -1.548 113.018 114.554 0.020 0.000 2.792 53 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 53 T C -0.212 174.496 174.700 0.014 0.000 0.990 53 T CA -0.779 61.330 62.100 0.014 0.000 0.960 53 T CB 1.627 70.501 68.868 0.009 0.000 0.939 53 T HN 0.714 nan 8.240 nan 0.000 0.439 54 R N 1.656 122.164 120.500 0.013 0.000 2.220 54 R HA 0.486 4.826 4.340 -0.000 0.000 0.340 54 R C -0.642 175.663 176.300 0.009 0.000 1.076 54 R CA -0.582 55.526 56.100 0.013 0.000 0.920 54 R CB 0.055 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 4.839 120.543 115.700 0.006 0.000 2.405 55 S HA 0.101 4.571 4.470 -0.000 0.000 0.291 55 S C 0.222 174.824 174.600 0.002 0.000 1.137 55 S CA -0.848 57.352 58.200 0.000 0.000 1.061 55 S CB 0.457 63.654 63.200 -0.004 0.000 1.001 55 S HN 0.676 nan 8.310 nan 0.000 0.507 56 I N 4.445 125.017 120.570 0.003 0.000 2.349 56 I HA 0.087 4.257 4.170 -0.000 0.000 0.302 56 I C 0.093 176.210 176.117 -0.001 0.000 1.180 56 I CA 0.377 61.682 61.300 0.009 0.000 1.405 56 I CB -0.755 37.258 38.000 0.021 0.000 1.474 56 I HN 0.551 nan 8.210 nan 0.000 0.632 57 T N 6.415 120.968 114.554 -0.002 0.000 2.907 57 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 57 T C -0.053 174.640 174.700 -0.011 0.000 1.017 57 T CA -0.527 61.567 62.100 -0.011 0.000 1.118 57 T CB 0.628 69.491 68.868 -0.008 0.000 0.948 57 T HN 0.400 nan 8.240 nan 0.000 0.531 58 Q N 2.938 122.720 119.800 -0.030 0.000 2.322 58 Q HA 0.399 4.739 4.340 -0.000 0.000 0.265 58 Q C -2.365 173.608 176.000 -0.044 0.000 0.985 58 Q CA -2.030 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 -0.519 176.750 177.300 -0.053 0.000 1.258 59 P CA -0.596 62.482 63.100 -0.036 0.000 0.824 59 P CB 1.134 32.821 31.700 -0.021 0.000 1.038 60 Q N 0.669 120.442 119.800 -0.043 0.000 2.369 60 Q HA 0.121 4.461 4.340 -0.000 0.000 0.295 60 Q C -0.141 175.817 176.000 -0.071 0.000 1.075 60 Q CA 0.577 56.357 55.803 -0.039 0.000 0.941 60 Q CB 0.103 28.821 28.738 -0.033 0.000 1.260 60 Q HN 0.414 nan 8.270 nan 0.000 0.417 61 I N 1.748 122.279 120.570 -0.065 0.000 2.362 61 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 61 I C -0.147 175.851 176.117 -0.197 0.000 0.994 61 I CA -0.268 60.915 61.300 -0.195 0.000 1.158 61 I CB 1.425 39.274 38.000 -0.251 0.000 1.315 61 I HN 0.534 nan 8.210 nan 0.000 0.451 62 E N 6.867 126.878 120.200 -0.314 0.000 2.155 62 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 62 E C -1.604 174.788 176.600 -0.348 0.000 0.886 62 E CA -0.586 55.673 56.400 -0.234 0.000 0.752 62 E CB 1.153 30.772 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 -0.171 0.000 2.458 63 F HA 0.362 4.889 4.527 -0.000 0.000 0.330 63 F C 0.705 176.441 175.800 -0.107 0.000 1.082 63 F CA -0.849 57.027 58.000 -0.207 0.000 0.995 63 F CB 1.397 40.037 39.000 -0.601 0.000 1.170 63 F HN 0.219 nan 8.300 nan 0.000 0.478 64 K N 3.314 123.858 120.400 0.239 0.000 2.250 64 K HA 0.316 4.636 4.320 -0.000 0.000 0.285 64 K C -0.938 175.837 176.600 0.292 0.000 1.097 64 K CA -0.444 55.977 56.287 0.223 0.000 0.913 64 K CB 0.321 32.967 32.500 0.244 0.000 1.179 64 K HN 0.568 nan 8.250 nan 0.000 0.462 65 L N 3.770 125.123 121.223 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 -0.065 54.924 54.840 0.248 0.000 0.822 65 L CB 0.640 42.835 42.059 0.226 0.000 1.186 65 L HN 0.450 nan 8.230 nan 0.000 0.436 66 E N 2.556 122.897 120.200 0.235 0.000 2.195 66 E HA 0.490 4.840 4.350 -0.000 0.000 0.271 66 E C -0.607 175.976 176.600 -0.027 0.000 0.923 66 E CA -0.433 56.022 56.400 0.093 0.000 0.790 66 E CB 1.793 31.555 29.700 0.103 0.000 1.155 66 E HN 0.677 nan 8.360 nan 0.000 0.402 67 T N -0.909 113.559 114.554 -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 -0.313 0.000 1.014 67 T CA -0.615 61.427 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 0.924 120.922 119.950 0.080 0.000 2.881 68 F HA 0.454 4.981 4.527 -0.000 0.000 0.343 68 F C 1.492 177.328 175.800 0.059 0.000 1.233 68 F CA -1.024 57.022 58.000 0.075 0.000 1.262 68 F CB 0.255 39.296 39.000 0.069 0.000 0.980 68 F HN 0.964 nan 8.300 nan 0.000 0.506 69 G N 0.246 109.135 108.800 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 -0.199 44.969 45.100 0.113 0.000 0.891 69 G HN 0.483 nan 8.290 nan 0.000 0.561 70 E N -1.098 119.147 120.200 0.076 0.000 2.364 70 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 70 E C 1.000 177.627 176.600 0.046 0.000 0.990 70 E CA 0.623 57.059 56.400 0.061 0.000 0.886 70 E CB 0.477 30.208 29.700 0.052 0.000 0.866 70 E HN 0.452 nan 8.360 nan 0.000 0.493 71 S N -1.086 114.641 115.700 0.045 0.000 2.685 71 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 71 S C 0.557 175.176 174.600 0.032 0.000 1.159 71 S CA -0.832 57.389 58.200 0.035 0.000 0.833 71 S CB 1.034 64.258 63.200 0.040 0.000 1.151 71 S HN 0.042 nan 8.310 nan 0.000 0.485 72 L N 0.758 121.994 121.223 0.023 0.000 2.083 72 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 72 L C 2.816 179.786 176.870 0.165 0.000 1.083 72 L CA 1.822 56.673 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 0.995 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 58.088 56.400 0.146 0.000 0.799 73 E CB 0.036 29.783 29.700 0.079 0.000 0.748 73 E HN 0.441 nan 8.360 nan 0.000 0.449 74 E N -0.124 120.139 120.200 0.106 0.000 2.106 74 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 74 E C 1.908 178.572 176.600 0.106 0.000 0.984 74 E CA 0.968 57.426 56.400 0.096 0.000 0.806 74 E CB 0.096 29.842 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 1.554 177.106 175.510 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 1.484 121.860 120.300 0.127 0.000 2.242 76 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 76 Y C 2.644 178.558 175.900 0.024 0.000 1.137 76 Y CA 1.076 59.228 58.100 0.086 0.000 1.181 76 Y CB -0.237 38.273 38.460 0.084 0.000 0.989 76 Y HN 0.037 nan 8.280 nan 0.000 0.527 77 Q N 0.179 120.097 119.800 0.198 0.000 2.230 77 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 77 Q C 1.841 177.916 176.000 0.125 0.000 0.963 77 Q CA 1.303 57.188 55.803 0.137 0.000 0.866 77 Q CB -0.330 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 -1.131 120.151 121.223 0.098 0.000 2.023 78 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 78 L C 2.317 179.218 176.870 0.052 0.000 1.073 78 L CA 0.795 55.703 54.840 0.114 0.000 0.745 78 L CB -0.474 41.629 42.059 0.074 0.000 0.900 78 L HN 0.275 nan 8.230 nan 0.000 0.435 79 M N 0.024 119.563 119.600 -0.102 0.000 2.106 79 M HA -0.279 4.201 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 1.807 57.008 55.300 -0.164 0.000 1.100 79 M CB -0.872 31.437 32.600 -0.485 0.000 1.351 79 M HN 0.219 nan 8.290 nan 0.000 0.404 80 K N 0.008 120.424 120.400 0.026 0.000 2.025 80 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 80 K C 1.501 178.133 176.600 0.055 0.000 1.049 80 K CA 1.493 57.809 56.287 0.048 0.000 0.933 80 K CB 0.056 32.602 32.500 0.076 0.000 0.714 80 K HN 0.209 nan 8.250 nan 0.000 0.438 81 D N 0.047 120.515 120.400 0.114 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 0.906 55.020 54.000 0.190 0.000 0.826 81 D CB -0.261 40.730 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 -0.198 4.329 4.527 -0.000 0.000 0.295 82 F C 2.253 177.772 175.800 -0.467 0.000 1.120 82 F CA 1.078 58.592 58.000 -0.809 0.000 1.205 82 F CB -0.554 37.867 39.000 -0.966 0.000 0.986 82 F HN -0.233 nan 8.300 nan 0.000 0.470 83 V N 1.168 120.868 119.914 -0.357 0.000 2.332 83 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 83 V C 2.162 178.104 176.094 -0.253 0.000 1.055 83 V CA 2.164 64.259 62.300 -0.342 0.000 1.038 83 V CB -0.974 30.756 31.823 -0.155 0.000 0.651 83 V HN 0.393 nan 8.190 nan 0.000 0.450 84 N N 0.182 118.793 118.700 -0.148 0.000 2.244 84 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 84 N C 1.508 176.965 175.510 -0.089 0.000 1.016 84 N CA 1.352 54.351 53.050 -0.085 0.000 0.866 84 N CB -0.387 38.086 38.487 -0.025 0.000 0.980 84 N HN 0.473 nan 8.380 nan 0.000 0.430 85 D N 0.781 121.111 120.400 -0.117 0.000 2.144 85 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 85 D C 2.000 178.213 176.300 -0.144 0.000 0.978 85 D CA 0.452 54.411 54.000 -0.069 0.000 0.833 85 D CB -0.118 40.706 40.800 0.041 0.000 0.961 85 D HN 0.302 nan 8.370 nan 0.000 0.470 86 I N 0.120 120.518 120.570 -0.287 0.000 2.439 86 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 86 I C 2.106 178.158 176.117 -0.109 0.000 1.139 86 I CA 0.583 61.747 61.300 -0.226 0.000 1.438 86 I CB -0.025 37.780 38.000 -0.325 0.000 1.085 86 I HN -0.026 nan 8.210 nan 0.000 0.427 87 L N 0.159 121.318 121.223 -0.107 0.000 2.131 87 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 87 L C 2.799 179.650 176.870 -0.032 0.000 1.087 87 L CA 1.215 56.021 54.840 -0.057 0.000 0.767 87 L CB -0.642 41.383 42.059 -0.057 0.000 0.917 87 L HN 0.312 nan 8.230 nan 0.000 0.441 88 S N -0.759 114.921 115.700 -0.033 0.000 2.383 88 S HA -0.100 4.369 4.470 -0.000 0.000 0.229 88 S C 0.983 175.575 174.600 -0.014 0.000 1.030 88 S CA 0.828 59.019 58.200 -0.015 0.000 1.002 88 S CB -0.272 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 2.068 122.450 120.400 -0.029 0.000 2.156 89 K HA 0.253 4.573 4.320 -0.000 0.000 0.271 89 K C 1.007 177.602 176.600 -0.008 0.000 0.995 89 K CA -0.362 55.898 56.287 -0.046 0.000 0.890 89 K CB 1.576 34.009 32.500 -0.112 0.000 1.073 89 K HN 0.513 nan 8.250 nan 0.000 0.454 90 K N 1.512 121.940 120.400 0.047 0.000 2.209 90 K HA -0.111 4.209 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 1.173 57.542 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 -1.754 118.213 119.950 0.030 0.000 2.608 91 F HA 0.567 5.094 4.527 -0.000 0.000 0.309 91 F C -1.511 174.321 175.800 0.053 0.000 1.103 91 F CA -1.515 56.512 58.000 0.045 0.000 0.954 91 F CB 1.608 40.630 39.000 0.038 0.000 1.267 91 F HN -0.343 nan 8.300 nan 0.000 0.444 92 V N 2.515 122.473 119.914 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 1.831 33.661 31.823 0.011 0.000 0.987 92 V HN 0.946 nan 8.190 nan 0.000 0.436 93 T N 6.789 121.382 114.554 0.066 0.000 2.761 93 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 93 T C -0.245 174.567 174.700 0.187 0.000 0.934 93 T CA -0.030 62.168 62.100 0.163 0.000 1.091 93 T CB 0.734 69.666 68.868 0.106 0.000 0.896 93 T HN 0.386 nan 8.240 nan 0.000 0.515 94 L N 2.911 124.250 121.223 0.193 0.000 2.379 94 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 94 L C 0.075 177.145 176.870 0.333 0.000 1.084 94 L CA -0.331 54.641 54.840 0.219 0.000 0.802 94 L CB 1.186 43.320 42.059 0.125 0.000 1.175 94 L HN 0.673 nan 8.230 nan 0.000 0.448 95 E N 2.943 123.336 120.200 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 0.149 0.000 0.765 95 E CB 0.979 30.766 29.700 0.145 0.000 1.174 95 E HN 0.587 nan 8.360 nan 0.000 0.417 96 Y N 4.301 124.609 120.300 0.013 0.000 2.454 96 Y HA 0.266 4.816 4.550 -0.000 0.000 0.345 96 Y C -0.847 175.006 175.900 -0.078 0.000 0.970 96 Y CA -0.754 57.364 58.100 0.030 0.000 1.204 96 Y CB 0.931 39.224 38.460 -0.280 0.000 1.122 96 Y HN 0.579 nan 8.280 nan 0.000 0.514 97 Q N 4.343 124.097 119.800 -0.078 0.000 2.353 97 Q HA 0.667 5.007 4.340 -0.000 0.000 0.268 97 Q C -1.027 174.650 176.000 -0.537 0.000 1.045 97 Q CA -0.551 55.067 55.803 -0.309 0.000 0.811 97 Q CB 1.743 30.377 28.738 -0.172 0.000 1.305 97 Q HN 0.799 nan 8.270 nan 0.000 0.447 98 T N -1.087 112.993 114.554 -0.790 0.000 2.681 98 T HA 0.296 4.646 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 -0.718 60.915 62.100 -0.778 0.000 1.025 98 T CB 0.911 69.050 68.868 -1.215 0.000 1.441 98 T HN 0.600 nan 8.240 nan 0.000 0.504 99 E N 0.092 120.039 120.200 -0.420 0.000 2.118 99 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 99 E C 1.852 178.300 176.600 -0.254 0.000 0.992 99 E CA 1.888 58.125 56.400 -0.270 0.000 0.804 99 E CB -0.529 29.053 29.700 -0.197 0.000 0.741 99 E HN 0.720 nan 8.360 nan 0.000 0.458 100 I N -2.011 118.359 120.570 -0.332 0.000 2.867 100 I HA 0.137 4.307 4.170 -0.000 0.000 0.265 100 I C 0.525 176.567 176.117 -0.126 0.000 1.162 100 I CA -0.150 61.035 61.300 -0.192 0.000 1.471 100 I CB 0.197 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 0.420 120.240 119.950 -0.217 0.000 2.629 101 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 101 F C -0.740 174.886 175.800 -0.289 0.000 1.081 101 F CA -1.355 56.502 58.000 -0.238 0.000 0.954 101 F CB 1.227 40.055 39.000 -0.288 0.000 1.337 101 F HN -0.108 nan 8.300 nan 0.000 0.474 102 Q N 2.915 122.760 119.800 0.075 0.000 2.533 102 Q HA 0.604 4.944 4.340 -0.000 0.000 0.251 102 Q C -1.786 174.101 176.000 -0.188 0.000 0.966 102 Q CA -0.656 55.094 55.803 -0.088 0.000 0.714 102 Q CB 2.018 30.692 28.738 -0.107 0.000 1.284 102 Q HN 0.873 nan 8.270 nan 0.000 0.478 103 V N 0.214 119.966 119.914 -0.270 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 -0.429 0.000 1.103 103 V CA -0.692 61.446 62.300 -0.270 0.000 1.016 103 V CB 1.421 33.120 31.823 -0.207 0.000 1.090 103 V HN 0.573 nan 8.190 nan 0.000 0.449 104 Y N -0.172 120.147 120.300 0.031 0.000 2.545 104 Y HA 0.872 5.422 4.550 -0.000 0.000 0.348 104 Y C 0.202 176.195 175.900 0.155 0.000 1.002 104 Y CA -0.390 57.673 58.100 -0.061 0.000 1.039 104 Y CB 2.363 40.446 38.460 -0.628 0.000 1.271 104 Y HN 1.062 nan 8.280 nan 0.000 0.467 105 A N 0.875 123.942 122.820 0.412 0.000 2.386 105 A HA 0.650 4.970 4.320 -0.000 0.000 0.311 105 A C -1.518 176.261 177.584 0.325 0.000 1.068 105 A CA -0.810 51.382 52.037 0.257 0.000 0.743 105 A CB 0.903 19.822 19.000 -0.134 0.000 1.258 105 A HN 0.678 nan 8.150 nan 0.000 0.429 106 D N 2.639 123.226 120.400 0.312 0.000 2.540 106 D HA 0.365 5.005 4.640 -0.000 0.000 0.251 106 D C -0.129 176.286 176.300 0.192 0.000 1.159 106 D CA 0.267 54.466 54.000 0.331 0.000 0.974 106 D CB 0.433 41.411 40.800 0.296 0.000 0.996 106 D HN 0.449 nan 8.370 nan 0.000 0.512 107 L N 0.733 122.030 121.223 0.123 0.000 2.436 107 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 107 L C 0.749 177.755 176.870 0.227 0.000 1.168 107 L CA -0.548 54.341 54.840 0.081 0.000 0.815 107 L CB 0.731 42.657 42.059 -0.223 0.000 1.109 107 L HN 0.147 nan 8.230 nan 0.000 0.462 108 A N 3.399 126.384 122.820 0.276 0.000 2.331 108 A HA 0.443 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 51.602 52.037 0.260 0.000 0.790 108 A CB 1.261 20.350 19.000 0.147 0.000 1.206 108 A HN 0.621 nan 8.150 nan 0.000 0.470 109 L N 3.390 124.752 121.223 0.233 0.000 2.597 109 L HA 0.235 4.575 4.340 -0.000 0.000 0.271 109 L C 0.987 177.809 176.870 -0.081 0.000 1.157 109 L CA 0.847 55.686 54.840 -0.002 0.000 0.928 109 L CB 0.559 42.583 42.059 -0.058 0.000 1.216 109 L HN 0.901 nan 8.230 nan 0.000 0.481 110 A N 4.748 127.472 122.820 -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 0.594 52.567 52.037 -0.107 0.000 0.635 110 A CB 0.093 19.049 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 0.448 5.088 4.640 -0.000 0.000 0.215 111 D C -1.656 174.529 176.300 -0.193 0.000 1.274 111 D CA -0.185 53.721 54.000 -0.157 0.000 0.869 111 D CB 2.018 42.753 40.800 -0.108 0.000 1.675 111 D HN 0.183 nan 8.370 nan 0.000 0.538 112 V N 2.811 122.644 119.914 -0.135 0.000 2.789 112 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 112 V C -0.682 175.388 176.094 -0.041 0.000 1.073 112 V CA -0.157 62.081 62.300 -0.102 0.000 0.921 112 V CB 2.035 33.793 31.823 -0.108 0.000 1.009 112 V HN 0.815 nan 8.190 nan 0.000 0.426 113 T N 3.054 117.603 114.554 -0.007 0.000 2.855 113 T HA 0.652 5.002 4.350 -0.000 0.000 0.281 113 T C -0.746 174.002 174.700 0.080 0.000 1.007 113 T CA -0.762 61.353 62.100 0.026 0.000 1.009 113 T CB 1.650 70.530 68.868 0.019 0.000 0.983 113 T HN 0.728 nan 8.240 nan 0.000 0.455 114 K N 2.146 122.607 120.400 0.103 0.000 2.545 114 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 114 K C -0.737 175.948 176.600 0.142 0.000 0.948 114 K CA -0.502 55.904 56.287 0.198 0.000 0.827 114 K CB 1.427 34.058 32.500 0.219 0.000 1.128 114 K HN 1.004 nan 8.250 nan 0.000 0.429 115 T N -0.446 114.166 114.554 0.097 0.000 2.907 115 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 115 T C 0.274 174.764 174.700 -0.350 0.000 1.066 115 T CA -0.871 61.183 62.100 -0.076 0.000 1.012 115 T CB 1.580 70.386 68.868 -0.103 0.000 1.184 115 T HN 0.530 nan 8.240 nan 0.000 0.522 116 E N 0.018 119.955 120.200 -0.438 0.000 2.394 116 E HA 0.219 4.569 4.350 -0.000 0.000 0.191 116 E C 0.626 176.653 176.600 -0.954 0.000 1.044 116 E CA -0.467 55.439 56.400 -0.824 0.000 0.939 116 E CB -0.011 29.524 29.700 -0.274 0.000 1.089 116 E HN 0.806 nan 8.360 nan 0.000 0.456 117 G N 1.186 109.518 108.800 -0.780 0.000 2.977 117 G HA2 0.170 4.130 3.960 -0.000 0.000 0.306 117 G HA3 0.170 4.130 3.960 -0.000 0.000 0.306 117 G C -0.682 173.902 174.900 -0.527 0.000 0.885 117 G CA -0.303 44.502 45.100 -0.492 0.000 1.649 117 G HN 0.127 nan 8.290 nan 0.000 0.514 118 Y N 1.155 121.319 120.300 -0.226 0.000 2.313 118 Y HA 0.487 5.037 4.550 -0.000 0.000 0.332 118 Y C 1.313 177.109 175.900 -0.173 0.000 1.071 118 Y CA -0.640 57.291 58.100 -0.283 0.000 1.169 118 Y CB 1.690 39.947 38.460 -0.338 0.000 1.192 118 Y HN 0.472 nan 8.280 nan 0.000 0.487 119 G N 2.285 111.086 108.800 0.001 0.000 2.563 119 G HA2 0.232 4.192 3.960 -0.000 0.000 0.283 119 G HA3 0.232 4.192 3.960 -0.000 0.000 0.283 119 G C -0.796 174.102 174.900 -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 4.240 4.320 -0.000 0.000 0.278 120 K C 0.055 176.654 176.600 -0.001 0.000 1.025 120 K CA 0.979 57.268 56.287 0.004 0.000 1.093 120 K CB -0.056 32.453 32.500 0.015 0.000 0.873 120 K HN 0.616 nan 8.250 nan 0.000 0.483 121 N N 1.485 120.183 118.700 -0.003 0.000 2.754 121 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 121 N C 0.335 175.816 175.510 -0.049 0.000 1.093 121 N CA 0.422 53.467 53.050 -0.009 0.000 0.699 121 N CB -1.233 37.263 38.487 0.014 0.000 1.016 121 N HN 1.010 nan 8.380 nan 0.000 0.552 122 G N -1.258 107.484 108.800 -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 0.648 45.581 45.100 -0.278 0.000 0.807 122 G HN 0.607 nan 8.290 nan 0.000 0.502 123 T N -0.863 113.634 114.554 -0.095 0.000 2.802 123 T HA 0.545 4.894 4.350 -0.000 0.000 0.305 123 T C 0.114 174.815 174.700 0.002 0.000 1.053 123 T CA 0.302 62.392 62.100 -0.018 0.000 1.058 123 T CB 0.201 69.032 68.868 -0.061 0.000 0.988 123 T HN 0.245 nan 8.240 nan 0.000 0.539 124 F N 0.861 120.773 119.950 -0.063 0.000 2.546 124 F HA 0.514 5.041 4.527 -0.000 0.000 0.320 124 F C 0.364 176.139 175.800 -0.042 0.000 1.076 124 F CA -0.777 57.223 58.000 -0.001 0.000 0.928 124 F CB 2.290 41.291 39.000 0.002 0.000 1.189 124 F HN 0.400 nan 8.300 nan 0.000 0.465 125 S N 2.918 118.717 115.700 0.164 0.000 2.745 125 S HA 0.490 4.960 4.470 -0.000 0.000 0.283 125 S C -1.225 173.447 174.600 0.119 0.000 1.170 125 S CA -0.498 57.764 58.200 0.102 0.000 1.119 125 S CB 0.103 63.323 63.200 0.034 0.000 1.035 125 S HN 0.564 nan 8.310 nan 0.000 0.483 126 E N 2.616 122.901 120.200 0.142 0.000 2.393 126 E HA 0.426 4.776 4.350 -0.000 0.000 0.273 126 E C -1.130 175.523 176.600 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 1.179 121.607 120.400 0.047 0.000 2.235 127 K HA 0.532 4.852 4.320 -0.000 0.000 0.266 127 K C -0.348 176.236 176.600 -0.028 0.000 0.980 127 K CA -0.464 55.833 56.287 0.016 0.000 0.849 127 K CB 1.574 34.074 32.500 -0.001 0.000 1.098 127 K HN 0.384 nan 8.250 nan 0.000 0.445 128 I N 2.733 123.267 120.570 -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 61.032 61.300 -0.174 0.000 1.163 128 I CB 1.310 39.224 38.000 -0.143 0.000 1.316 128 I HN 0.542 nan 8.210 nan 0.000 0.454 129 T N 6.901 121.260 114.554 -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 -0.249 61.704 62.100 -0.246 0.000 1.025 129 T CB 1.022 69.802 68.868 -0.148 0.000 0.977 129 T HN 0.259 nan 8.240 nan 0.000 0.458 130 F N 0.731 120.660 119.950 -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 -1.064 56.930 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 2.499 123.010 120.400 0.186 0.000 2.163 131 D HA 0.469 5.109 4.640 -0.000 0.000 0.248 131 D C -0.387 175.958 176.300 0.076 0.000 1.035 131 D CA -0.106 53.943 54.000 0.082 0.000 0.872 131 D CB 1.951 42.779 40.800 0.046 0.000 1.183 131 D HN 0.269 nan 8.370 nan 0.000 0.445 132 I N 2.749 123.323 120.570 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 1.463 39.404 38.000 -0.099 0.000 1.387 132 I HN 0.284 nan 8.210 nan 0.000 0.478 133 I N 2.936 123.472 120.570 -0.055 0.000 2.522 133 I HA 0.046 4.216 4.170 -0.000 0.000 0.240 133 I C 0.488 176.526 176.117 -0.131 0.000 1.078 133 I CA 1.058 62.295 61.300 -0.105 0.000 1.422 133 I CB 0.254 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 2.331 116.827 114.554 -0.098 0.000 2.881 134 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 134 T C -0.491 174.194 174.700 -0.025 0.000 0.990 134 T CA -0.621 61.421 62.100 -0.097 0.000 0.976 134 T CB 1.835 70.602 68.868 -0.170 0.000 0.970 134 T HN -0.024 nan 8.240 nan 0.000 0.438 135 K N 3.168 123.495 120.400 -0.123 0.000 2.263 135 K HA 0.263 4.583 4.320 -0.000 0.000 0.272 135 K C -0.941 175.554 176.600 -0.176 0.000 1.033 135 K CA -0.579 55.499 56.287 -0.348 0.000 0.884 135 K CB 0.570 32.782 32.500 -0.480 0.000 1.107 135 K HN 0.818 nan 8.250 nan 0.000 0.460 136 W N 3.737 125.153 121.300 0.194 0.000 3.091 136 W HA -0.275 4.385 4.660 -0.000 0.000 0.448 136 W C -0.659 176.049 176.519 0.315 0.000 1.848 136 W CA -0.119 57.331 57.345 0.174 0.000 0.462 136 W CB -1.718 27.769 29.460 0.045 0.000 2.859 136 W HN 0.586 nan 8.180 nan 0.000 0.422 137 Y N 0.825 121.438 120.300 0.522 0.000 2.433 137 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 137 Y C 0.086 176.272 175.900 0.476 0.000 1.026 137 Y CA -1.166 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 0.222 4.572 4.350 -0.000 0.000 0.295 138 T C -1.048 173.899 174.700 0.412 0.000 1.033 138 T CA -0.188 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 0.778 nan 8.240 nan 0.000 0.532 139 Y N 1.206 121.662 120.300 0.261 0.000 2.638 139 Y HA 0.371 4.921 4.550 -0.000 0.000 0.367 139 Y C 0.091 176.079 175.900 0.147 0.000 1.001 139 Y CA -0.952 57.246 58.100 0.163 0.000 1.133 139 Y CB 0.060 38.489 38.460 -0.053 0.000 1.199 139 Y HN 0.805 nan 8.280 nan 0.000 0.642 140 E N 1.370 121.569 120.200 -0.002 0.000 2.349 140 E HA 0.087 4.437 4.350 -0.000 0.000 0.265 140 E C -0.553 175.984 176.600 -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 2.551 121.233 118.700 -0.029 0.000 2.414 141 N HA 0.098 4.838 4.740 -0.000 0.000 0.256 141 N C -1.423 174.122 175.510 0.058 0.000 1.029 141 N CA -0.290 52.763 53.050 0.004 0.000 0.948 141 N CB 0.498 39.005 38.487 0.032 0.000 1.102 141 N HN 0.322 nan 8.380 nan 0.000 0.496 142 L N 3.874 125.173 121.223 0.127 0.000 2.264 142 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 142 L C -0.700 176.357 176.870 0.311 0.000 1.044 142 L CA 0.083 55.038 54.840 0.192 0.000 0.807 142 L CB 0.489 42.676 42.059 0.215 0.000 1.192 142 L HN 0.561 nan 8.230 nan 0.000 0.425 143 T N 4.374 119.007 114.554 0.133 0.000 2.906 143 T HA 0.420 4.770 4.350 -0.000 0.000 0.295 143 T C -0.217 174.215 174.700 -0.447 0.000 1.061 143 T CA -0.466 61.588 62.100 -0.077 0.000 1.000 143 T CB 1.521 70.295 68.868 -0.157 0.000 1.103 143 T HN 0.380 nan 8.240 nan 0.000 0.486 144 F N 0.381 119.598 119.950 -1.221 0.000 2.485 144 F HA 0.674 5.201 4.527 -0.000 0.000 0.327 144 F C -0.358 175.096 175.800 -0.577 0.000 1.203 144 F CA -0.793 56.447 58.000 -1.267 0.000 1.295 144 F CB -0.101 37.806 39.000 -1.823 0.000 1.191 144 F HN 0.357 nan 8.300 nan 0.000 0.588 145 D N 0.487 120.639 120.400 -0.414 0.000 2.350 145 D HA 0.445 5.084 4.640 -0.000 0.000 0.245 145 D C -1.175 175.042 176.300 -0.138 0.000 1.036 145 D CA -0.768 53.030 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 1.071 121.382 120.400 -0.148 0.000 2.156 146 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 146 K C -1.088 175.489 176.600 -0.038 0.000 0.955 146 K CA -0.625 55.648 56.287 -0.023 0.000 0.855 146 K CB 0.843 33.340 32.500 -0.005 0.000 1.101 146 K HN 0.331 nan 8.250 nan 0.000 0.434 147 I N 3.388 123.949 120.570 -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 60.737 61.300 -0.028 0.000 1.188 147 I CB 1.357 39.340 38.000 -0.029 0.000 1.342 147 I HN 0.594 nan 8.210 nan 0.000 0.457 148 Q N 3.669 123.450 119.800 -0.030 0.000 2.274 148 Q HA 0.369 4.708 4.340 -0.000 0.000 0.260 148 Q C -0.559 175.422 176.000 -0.032 0.000 0.974 148 Q CA -0.929 54.860 55.803 -0.024 0.000 0.876 148 Q CB 2.077 30.804 28.738 -0.018 0.000 1.297 148 Q HN 0.373 nan 8.270 nan 0.000 0.446 149 N N 0.699 119.384 118.700 -0.026 0.000 2.475 149 N HA 0.152 4.892 4.740 -0.000 0.000 0.267 149 N C -0.312 175.203 175.510 0.010 0.000 1.169 149 N CA 0.190 53.213 53.050 -0.044 0.000 0.947 149 N CB 1.005 39.483 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 -0.059 174.914 174.900 0.121 0.000 1.281 150 G CA -0.369 44.758 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 4.517 4.320 -0.000 0.000 0.272 151 K C 0.033 176.691 176.600 0.095 0.000 0.993 151 K CA -0.300 56.039 56.287 0.086 0.000 0.964 151 K CB 1.069 33.595 32.500 0.044 0.000 0.925 151 K HN 0.186 nan 8.250 nan 0.000 0.487 152 V N 4.305 124.255 119.914 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 -0.512 61.794 62.300 0.010 0.000 0.925 152 V CB 0.410 32.177 31.823 -0.094 0.000 0.985 152 V HN 0.510 nan 8.190 nan 0.000 0.466 153 I N 3.299 123.865 120.570 -0.005 0.000 2.545 153 I HA 0.643 4.812 4.170 -0.000 0.000 0.292 153 I C 0.412 176.517 176.117 -0.020 0.000 1.040 153 I CA -0.444 60.851 61.300 -0.010 0.000 1.068 153 I CB 1.979 39.979 38.000 0.000 0.000 1.251 153 I HN 0.675 nan 8.210 nan 0.000 0.424 154 A N 4.078 126.886 122.820 -0.020 0.000 2.451 154 A HA 0.537 4.857 4.320 -0.000 0.000 0.266 154 A C 1.207 178.782 177.584 -0.015 0.000 1.119 154 A CA 0.757 52.781 52.037 -0.021 0.000 0.786 154 A CB -0.593 18.397 19.000 -0.016 0.000 1.061 154 A HN 1.366 nan 8.150 nan 0.000 0.503 155 G N 1.830 110.620 108.800 -0.017 0.000 2.336 155 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.233 155 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.233 155 G C 1.046 175.941 174.900 -0.008 0.000 1.053 155 G CA 0.734 45.829 45.100 -0.008 0.000 0.625 155 G HN 0.601 nan 8.290 nan 0.000 0.511 156 M N 0.816 120.409 119.600 -0.012 0.000 2.466 156 M HA 0.223 4.702 4.480 -0.000 0.000 0.265 156 M C 1.245 177.533 176.300 -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 32.864 32.600 -0.006 0.000 1.352 156 M HN 0.236 nan 8.290 nan 0.000 0.464 157 S N 0.318 115.999 115.700 -0.032 0.000 2.738 157 S HA 0.266 4.736 4.470 -0.000 0.000 0.284 157 S C -0.007 174.508 174.600 -0.143 0.000 1.146 157 S CA -0.735 57.436 58.200 -0.048 0.000 0.997 157 S CB 1.383 64.576 63.200 -0.012 0.000 1.081 157 S HN 0.118 nan 8.310 nan 0.000 0.553 158 K N 2.419 122.688 120.400 -0.218 0.000 2.257 158 K HA 0.368 4.688 4.320 -0.000 0.000 0.270 158 K C -0.917 175.410 176.600 -0.455 0.000 1.098 158 K CA -0.241 55.731 56.287 -0.524 0.000 0.943 158 K CB -0.368 31.710 32.500 -0.703 0.000 1.316 158 K HN 0.520 nan 8.250 nan 0.000 0.447 159 I N 0.738 121.022 120.570 -0.476 0.000 2.913 159 I HA 0.282 4.452 4.170 -0.000 0.000 0.302 159 I C -1.562 174.349 176.117 -0.344 0.000 1.246 159 I CA -1.010 60.090 61.300 -0.333 0.000 1.010 159 I CB 1.100 39.003 38.000 -0.163 0.000 1.259 159 I HN 0.343 nan 8.210 nan 0.000 0.434 160 Y N 3.282 123.563 120.300 -0.033 0.000 2.804 160 Y HA 0.696 5.246 4.550 -0.000 0.000 0.330 160 Y C 1.005 176.906 175.900 0.001 0.000 1.092 160 Y CA -0.156 57.959 58.100 0.024 0.000 1.315 160 Y CB 1.157 39.634 38.460 0.029 0.000 1.188 160 Y HN 0.845 nan 8.280 nan 0.000 0.512 161 G N 0.009 108.865 108.800 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 0.423 175.349 174.900 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 -0.763 108.051 108.800 0.024 0.000 2.583 162 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.292 162 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.292 162 G C 0.754 175.666 174.900 0.021 0.000 1.203 162 G CA 1.313 46.423 45.100 0.018 0.000 0.987 162 G HN 2.086 nan 8.290 nan 0.000 0.554 163 T N -0.161 114.405 114.554 0.019 0.000 2.888 163 T HA 0.610 4.960 4.350 -0.000 0.000 0.301 163 T C 0.684 175.397 174.700 0.022 0.000 1.001 163 T CA 0.678 62.788 62.100 0.016 0.000 1.147 163 T CB 1.198 70.073 68.868 0.012 0.000 0.931 163 T HN 2.167 nan 8.240 nan 0.000 0.541 164 A N 4.863 127.692 122.820 0.015 0.000 2.498 164 A HA 0.476 4.796 4.320 -0.000 0.000 0.239 164 A C -0.891 176.697 177.584 0.008 0.000 1.068 164 A CA -1.215 50.829 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 0.283 177.595 177.300 0.020 0.000 1.854 165 P CA 0.669 63.765 63.100 -0.007 0.000 0.969 165 P CB -0.296 31.383 31.700 -0.036 0.000 1.843 166 G N 1.444 110.286 108.800 0.070 0.000 2.733 166 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.686 166 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.686 166 G C -1.142 173.872 174.900 0.189 0.000 1.373 166 G CA -0.729 44.468 45.100 0.162 0.000 0.838 166 G HN 0.815 nan 8.290 nan 0.000 0.588 167 N N -0.954 117.853 118.700 0.178 0.000 2.452 167 N HA 0.562 5.302 4.740 -0.000 0.000 0.277 167 N C -1.042 174.509 175.510 0.068 0.000 1.078 167 N CA -0.673 52.438 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 1.559 nan 8.380 nan 0.000 0.490 168 Y N -0.317 119.915 120.300 -0.114 0.000 2.338 168 Y HA 0.627 5.177 4.550 -0.000 0.000 0.333 168 Y C -0.987 174.815 175.900 -0.163 0.000 0.968 168 Y CA -0.895 57.071 58.100 -0.223 0.000 1.123 168 Y CB 1.668 39.855 38.460 -0.455 0.000 1.165 168 Y HN 0.245 nan 8.280 nan 0.000 0.452 169 K N 4.365 124.727 120.400 -0.063 0.000 2.156 169 K HA 0.267 4.587 4.320 -0.000 0.000 0.271 169 K C -1.507 175.091 176.600 -0.002 0.000 0.995 169 K CA -0.839 55.424 56.287 -0.040 0.000 0.890 169 K CB 1.639 34.144 32.500 0.008 0.000 1.073 169 K HN 0.762 nan 8.250 nan 0.000 0.454 170 Y N 2.424 122.744 120.300 0.035 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 -0.331 57.816 58.100 0.080 0.000 1.241 170 Y CB 0.309 38.808 38.460 0.065 0.000 1.153 170 Y HN 0.355 nan 8.280 nan 0.000 0.521 171 I N 2.109 122.771 120.570 0.152 0.000 2.828 171 I HA 0.329 4.499 4.170 -0.000 0.000 0.302 171 I C -0.620 175.539 176.117 0.071 0.000 1.101 171 I CA -1.493 59.861 61.300 0.091 0.000 1.031 171 I CB 1.771 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 3.095 123.525 120.400 0.051 0.000 2.307 172 K HA 0.472 4.791 4.320 -0.000 0.000 0.285 172 K C 0.874 177.486 176.600 0.022 0.000 1.073 172 K CA 1.241 57.549 56.287 0.035 0.000 0.996 172 K CB -0.464 32.051 32.500 0.026 0.000 0.994 172 K HN 0.840 nan 8.250 nan 0.000 0.452 173 G N 2.181 110.990 108.800 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 1.081 175.979 174.900 -0.003 0.000 1.096 173 G CA 0.481 45.583 45.100 0.004 0.000 0.650 173 G HN 0.652 nan 8.290 nan 0.000 0.512 174 T N -0.994 113.562 114.554 0.004 0.000 2.852 174 T HA 0.339 4.689 4.350 -0.000 0.000 0.256 174 T C 1.931 176.626 174.700 -0.010 0.000 1.038 174 T CA 1.745 63.844 62.100 -0.001 0.000 1.141 174 T CB -0.416 68.456 68.868 0.006 0.000 0.869 174 T HN 1.793 nan 8.240 nan 0.000 0.439 175 S N 1.752 117.455 115.700 0.005 0.000 3.883 175 S HA -0.275 4.195 4.470 -0.000 0.000 0.538 175 S C 0.038 174.634 174.600 -0.006 0.000 1.422 175 S CA 1.656 59.856 58.200 0.001 0.000 3.635 175 S CB -1.526 61.666 63.200 -0.014 0.000 2.050 175 S HN 1.065 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 -0.181 175.530 175.900 -0.314 0.000 0.962 176 Y CA -0.195 57.725 58.100 -0.299 0.000 1.167 176 Y CB 1.392 39.577 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 -0.146 0.000 2.791 177 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 177 T C -0.761 173.914 174.700 -0.042 0.000 0.999 177 T CA -0.666 61.360 62.100 -0.124 0.000 0.952 177 T CB -0.054 68.788 68.868 -0.044 0.000 0.938 177 T HN 0.564 nan 8.240 nan 0.000 0.444 178 Y N 3.180 123.508 120.300 0.047 0.000 2.811 178 Y HA 0.053 4.603 4.550 -0.000 0.000 0.334 178 Y C 1.746 177.682 175.900 0.061 0.000 1.247 178 Y CA -0.280 57.864 58.100 0.073 0.000 1.526 178 Y CB 0.084 38.557 38.460 0.022 0.000 1.284 178 Y HN 0.848 nan 8.280 nan 0.000 0.586 179 Y N 1.563 121.937 120.300 0.123 0.000 2.109 179 Y HA 0.274 4.824 4.550 -0.000 0.000 0.285 179 Y C 1.191 177.125 175.900 0.056 0.000 1.131 179 Y CA 0.817 58.953 58.100 0.060 0.000 1.121 179 Y CB -0.442 38.035 38.460 0.028 0.000 0.987 179 Y HN 0.573 nan 8.280 nan 0.000 0.495 180 G N -0.648 107.523 108.800 -1.049 0.000 2.510 180 G HA2 0.436 4.396 3.960 -0.000 0.000 0.277 180 G HA3 0.436 4.396 3.960 -0.000 0.000 0.277 180 G C -1.821 172.635 174.900 -0.740 0.000 1.223 180 G CA -0.885 43.758 45.100 -0.761 0.000 0.887 180 G HN 0.196 nan 8.290 nan 0.000 0.485 181 E N 0.222 120.145 120.200 -0.461 0.000 2.266 181 E HA 0.481 4.831 4.350 -0.000 0.000 0.268 181 E C -0.475 176.046 176.600 -0.133 0.000 0.879 181 E CA -0.692 55.555 56.400 -0.254 0.000 0.762 181 E CB 2.104 31.708 29.700 -0.161 0.000 1.199 181 E HN 0.601 nan 8.360 nan 0.000 0.422 182 S N 2.062 117.743 115.700 -0.032 0.000 2.509 182 S HA 0.058 4.528 4.470 -0.000 0.000 0.287 182 S C 0.225 174.829 174.600 0.006 0.000 1.248 182 S CA -0.256 57.967 58.200 0.037 0.000 1.089 182 S CB 0.298 63.533 63.200 0.058 0.000 0.900 182 S HN 0.746 nan 8.310 nan 0.000 0.496 183 D N 1.005 121.413 120.400 0.014 0.000 2.718 183 D HA -0.179 4.461 4.640 -0.000 0.000 0.242 183 D C 0.024 176.315 176.300 -0.015 0.000 1.123 183 D CA 0.644 54.646 54.000 0.002 0.000 0.690 183 D CB -1.492 39.310 40.800 0.003 0.000 1.059 183 D HN 0.675 nan 8.370 nan 0.000 0.429 184 I N 0.319 120.874 120.570 -0.026 0.000 2.756 184 I HA -0.106 4.064 4.170 -0.000 0.000 0.262 184 I C 1.696 177.802 176.117 -0.019 0.000 1.225 184 I CA 1.202 62.479 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 0.262 nan 8.210 nan 0.000 0.454 185 D N 0.492 120.888 120.400 -0.007 0.000 2.351 185 D HA -0.213 4.427 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 0.823 54.824 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 -0.012 0.000 1.011 186 R CA 0.231 56.323 56.100 -0.013 0.000 1.007 186 R CB -0.176 30.116 30.300 -0.014 0.000 0.911 186 R HN 0.130 nan 8.270 nan 0.000 0.468 187 L N 2.539 123.756 121.223 -0.010 0.000 2.264 187 L HA 0.316 4.655 4.340 -0.000 0.000 0.289 187 L C -0.547 176.329 176.870 0.009 0.000 1.044 187 L CA -0.582 54.254 54.840 -0.006 0.000 0.807 187 L CB 1.874 43.923 42.059 -0.016 0.000 1.192 187 L HN 0.193 nan 8.230 nan 0.000 0.425 188 S N 2.931 118.641 115.700 0.017 0.000 2.677 188 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 188 S C -0.834 173.787 174.600 0.036 0.000 1.159 188 S CA -1.021 57.200 58.200 0.036 0.000 1.001 188 S CB 1.842 65.031 63.200 -0.018 0.000 1.032 188 S HN 0.653 nan 8.310 nan 0.000 0.487 189 R N 2.295 122.802 120.500 0.011 0.000 2.343 189 R HA 0.476 4.815 4.340 -0.000 0.000 0.320 189 R C -1.776 174.517 176.300 -0.012 0.000 0.956 189 R CA -0.655 55.462 56.100 0.029 0.000 0.836 189 R CB 0.765 31.072 30.300 0.012 0.000 1.151 189 R HN 0.759 nan 8.270 nan 0.000 0.450 190 W N 4.360 125.658 121.300 -0.004 0.000 2.360 190 W HA 0.206 4.866 4.660 -0.000 0.000 0.344 190 W C -0.132 176.354 176.519 -0.055 0.000 1.025 190 W CA -0.326 57.000 57.345 -0.032 0.000 1.480 190 W CB 0.850 30.227 29.460 -0.138 0.000 1.350 190 W HN 0.405 nan 8.180 nan 0.000 0.382 191 D N 3.089 123.553 120.400 0.107 0.000 2.308 191 D HA 0.277 4.917 4.640 -0.000 0.000 0.251 191 D C -0.601 175.744 176.300 0.076 0.000 1.127 191 D CA -0.165 53.877 54.000 0.070 0.000 0.876 191 D CB 0.993 41.807 40.800 0.023 0.000 1.176 191 D HN 0.230 nan 8.370 nan 0.000 0.446 192 I N 4.109 124.726 120.570 0.078 0.000 2.354 192 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 192 I C 1.340 177.495 176.117 0.064 0.000 1.007 192 I CA -0.395 60.950 61.300 0.075 0.000 1.167 192 I CB 1.567 39.631 38.000 0.107 0.000 1.320 192 I HN 0.198 nan 8.210 nan 0.000 0.458 193 K N 3.488 123.917 120.400 0.050 0.000 2.276 193 K HA 0.223 4.543 4.320 -0.000 0.000 0.198 193 K C 0.169 176.797 176.600 0.046 0.000 1.052 193 K CA 0.453 56.767 56.287 0.044 0.000 0.984 193 K CB 0.555 33.075 32.500 0.034 0.000 0.836 193 K HN 0.478 nan 8.250 nan 0.000 0.490 194 E N 1.002 121.232 120.200 0.050 0.000 2.336 194 E HA 0.116 4.466 4.350 -0.000 0.000 0.267 194 E C -1.187 175.447 176.600 0.058 0.000 0.906 194 E CA -0.492 55.942 56.400 0.057 0.000 0.781 194 E CB 1.906 31.647 29.700 0.067 0.000 1.261 194 E HN 0.073 nan 8.360 nan 0.000 0.436 195 E N 1.969 122.207 120.200 0.064 0.000 2.366 195 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 195 E C -0.703 175.956 176.600 0.098 0.000 1.015 195 E CA -0.049 56.390 56.400 0.065 0.000 0.906 195 E CB 0.323 30.061 29.700 0.062 0.000 0.979 195 E HN 0.263 nan 8.360 nan 0.000 0.443 196 I N 4.397 125.010 120.570 0.072 0.000 2.648 196 I HA 0.206 4.375 4.170 -0.000 0.000 0.304 196 I C 0.437 176.634 176.117 0.133 0.000 1.009 196 I CA -0.622 60.708 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 0.586 120.608 119.950 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 57.907 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 0.564 116.162 115.700 -0.170 0.000 2.600 198 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 198 S C -1.038 173.606 174.600 0.072 0.000 1.087 198 S CA -0.684 57.497 58.200 -0.031 0.000 0.965 198 S CB 2.160 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 -1.374 118.591 119.950 0.024 0.000 2.654 199 F HA 0.672 5.199 4.527 -0.000 0.000 0.308 199 F C -0.857 175.006 175.800 0.105 0.000 1.108 199 F CA -1.242 56.809 58.000 0.086 0.000 0.957 199 F CB 1.939 41.049 39.000 0.183 0.000 1.309 199 F HN 0.586 nan 8.300 nan 0.000 0.446 200 M N 3.452 123.196 119.600 0.240 0.000 2.325 200 M HA 0.457 4.937 4.480 -0.000 0.000 0.305 200 M C -0.744 175.542 176.300 -0.025 0.000 1.047 200 M CA -0.056 55.295 55.300 0.086 0.000 0.981 200 M CB 0.346 33.028 32.600 0.136 0.000 1.307 200 M HN 1.033 nan 8.290 nan 0.000 0.418 201 G N 4.496 113.191 108.800 -0.175 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 44.044 45.100 -0.921 0.000 0.886 201 G HN 0.731 nan 8.290 nan 0.000 0.447 202 I N 2.531 122.781 120.570 -0.534 0.000 2.325 202 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 202 I C -0.135 175.711 176.117 -0.451 0.000 1.019 202 I CA -0.446 60.611 61.300 -0.406 0.000 1.302 202 I CB 1.292 39.046 38.000 -0.411 0.000 1.401 202 I HN 0.339 nan 8.210 nan 0.000 0.485 203 L N 5.050 126.058 121.223 -0.357 0.000 2.376 203 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 203 L C -1.434 175.320 176.870 -0.192 0.000 0.987 203 L CA -0.830 53.886 54.840 -0.207 0.000 0.828 203 L CB 0.933 42.964 42.059 -0.047 0.000 1.249 203 L HN 0.336 nan 8.230 nan 0.000 0.409 204 Y N 2.849 123.193 120.300 0.073 0.000 2.367 204 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 204 Y C -2.229 173.705 175.900 0.058 0.000 0.979 204 Y CA -2.436 55.718 58.100 0.091 0.000 1.161 204 Y CB 0.958 39.468 38.460 0.083 0.000 1.155 204 Y HN 0.443 nan 8.280 nan 0.000 0.503 205 P HA 0.238 nan 4.420 nan 0.000 0.276 205 P C 0.070 177.426 177.300 0.094 0.000 1.244 205 P CA -0.617 62.544 63.100 0.103 0.000 0.801 205 P CB 1.763 33.502 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 0.287 176.909 176.600 0.036 0.000 1.036 206 K CA 0.722 57.036 56.287 0.047 0.000 0.965 206 K CB -0.041 32.478 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 4.726 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 -2.421 52.432 54.840 0.021 0.000 0.817 207 L CB 1.764 43.832 42.059 0.014 0.000 1.272 207 L HN 0.066 nan 8.230 nan 0.000 0.421 208 P HA 0.154 nan 4.420 nan 0.000 0.278 208 P C -0.650 176.656 177.300 0.011 0.000 1.238 208 P CA -0.246 62.863 63.100 0.014 0.000 0.794 208 P CB 0.957 32.664 31.700 0.012 0.000 0.955 209 K N -1.825 118.582 120.400 0.010 0.000 3.446 209 K HA -0.073 4.247 4.320 -0.000 0.000 0.312 209 K C -0.322 176.282 176.600 0.006 0.000 1.329 209 K CA 0.946 57.237 56.287 0.008 0.000 0.935 209 K CB -2.384 30.119 32.500 0.005 0.000 1.281 209 K HN 0.556 nan 8.250 nan 0.000 0.457 210 T N 2.120 116.679 114.554 0.009 0.000 2.807 210 T HA 0.342 4.692 4.350 -0.000 0.000 0.279 210 T C -2.639 172.067 174.700 0.009 0.000 0.993 210 T CA -1.519 60.584 62.100 0.006 0.000 0.970 210 T CB 1.837 70.709 68.868 0.005 0.000 0.950 210 T HN -0.120 nan 8.240 nan 0.000 0.441 211 P HA 0.257 nan 4.420 nan 0.000 0.261 211 P C -1.148 176.159 177.300 0.012 0.000 1.203 211 P CA -0.175 62.925 63.100 -0.000 0.000 0.767 211 P CB 0.136 31.820 31.700 -0.027 0.000 0.785 212 A N 3.402 126.252 122.820 0.051 0.000 2.303 212 A HA 0.838 5.158 4.320 -0.000 0.000 0.320 212 A C 0.321 177.983 177.584 0.131 0.000 1.192 212 A CA -0.070 52.010 52.037 0.072 0.000 0.821 212 A CB 1.266 20.311 19.000 0.074 0.000 1.188 212 A HN 0.722 nan 8.150 nan 0.000 0.492 213 G N -0.344 108.504 108.800 0.079 0.000 2.315 213 G HA2 0.582 4.542 3.960 -0.000 0.000 0.294 213 G HA3 0.582 4.542 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 0.129 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 -1.557 118.333 119.914 -0.040 0.000 2.547 214 V HA 0.947 5.067 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 -0.241 0.000 0.913 214 V CB 1.318 32.943 31.823 -0.331 0.000 0.992 214 V HN 1.234 nan 8.190 nan 0.000 0.449 215 R N 2.723 122.948 120.500 -0.458 0.000 2.778 215 R HA 0.761 5.101 4.340 -0.000 0.000 0.277 215 R C -1.829 174.077 176.300 -0.656 0.000 0.977 215 R CA -0.668 55.203 56.100 -0.381 0.000 0.950 215 R CB 1.880 32.045 30.300 -0.226 0.000 1.165 215 R HN 0.560 nan 8.270 nan 0.000 0.474 216 F N 1.757 121.490 119.950 -0.362 0.000 2.482 216 F HA 0.484 5.011 4.527 -0.000 0.000 0.331 216 F C -0.338 175.076 175.800 -0.643 0.000 1.115 216 F CA -0.891 56.803 58.000 -0.510 0.000 0.955 216 F CB 1.994 40.619 39.000 -0.624 0.000 1.136 216 F HN 0.170 nan 8.300 nan 0.000 0.452 217 L N 3.206 124.296 121.223 -0.221 0.000 2.334 217 L HA 0.447 4.787 4.340 -0.000 0.000 0.276 217 L C -0.481 176.455 176.870 0.110 0.000 1.014 217 L CA -1.071 53.708 54.840 -0.102 0.000 0.815 217 L CB 1.615 43.648 42.059 -0.045 0.000 1.268 217 L HN 0.597 nan 8.230 nan 0.000 0.428 218 D N -0.010 120.534 120.400 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 -0.467 53.724 54.000 0.318 0.000 1.046 218 D CB 0.403 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 -0.482 119.989 120.400 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 40.182 40.800 0.058 0.000 0.925 219 D HN 0.696 nan 8.370 nan 0.000 0.485 220 I N -4.811 115.797 120.570 0.063 0.000 3.928 220 I HA 0.486 4.656 4.170 -0.000 0.000 0.335 220 I C 1.219 177.361 176.117 0.042 0.000 1.325 220 I CA 0.077 61.405 61.300 0.047 0.000 1.107 220 I CB 0.143 38.169 38.000 0.043 0.000 1.014 220 I HN 0.022 nan 8.210 nan 0.000 0.400 221 G N 1.926 110.755 108.800 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 -0.468 174.449 174.900 0.028 0.000 1.022 221 G CA -0.219 44.899 45.100 0.030 0.000 0.741 221 G HN 0.501 nan 8.290 nan 0.000 0.508 222 N N 0.310 119.041 118.700 0.052 0.000 2.405 222 N HA 0.376 5.116 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 -0.474 52.608 53.050 0.054 0.000 0.884 222 N CB 1.614 40.146 38.487 0.076 0.000 1.194 222 N HN 0.499 nan 8.380 nan 0.000 0.491 223 E N 1.615 121.822 120.200 0.011 0.000 2.289 223 E HA 0.042 4.392 4.350 -0.000 0.000 0.278 223 E C -0.085 176.537 176.600 0.037 0.000 1.032 223 E CA -0.177 56.190 56.400 -0.054 0.000 0.854 223 E CB 0.565 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 1.833 122.183 120.300 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 -0.241 57.907 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 0.406 115.009 114.554 0.083 0.000 2.900 225 T HA 0.810 5.160 4.350 -0.000 0.000 0.303 225 T C -1.870 172.894 174.700 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 70.564 68.868 0.292 0.000 1.156 225 T HN 0.678 nan 8.240 nan 0.000 0.490 226 A N 3.690 126.552 122.820 0.070 0.000 2.491 226 A HA 0.619 4.939 4.320 -0.000 0.000 0.293 226 A C -1.162 176.339 177.584 -0.138 0.000 1.047 226 A CA -0.662 51.365 52.037 -0.016 0.000 0.735 226 A CB 0.925 19.885 19.000 -0.066 0.000 1.281 226 A HN 0.683 nan 8.150 nan 0.000 0.398 227 I N 3.338 123.803 120.570 -0.175 0.000 2.269 227 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 227 I C -0.375 175.530 176.117 -0.353 0.000 1.106 227 I CA -0.378 60.706 61.300 -0.361 0.000 1.248 227 I CB 0.117 37.996 38.000 -0.203 0.000 1.444 227 I HN 0.229 nan 8.210 nan 0.000 0.497 228 V N 7.250 126.868 119.914 -0.493 0.000 2.409 228 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 228 V C -0.260 175.501 176.094 -0.556 0.000 1.020 228 V CA -0.465 61.617 62.300 -0.364 0.000 0.848 228 V CB 1.629 33.323 31.823 -0.215 0.000 0.990 228 V HN 0.333 nan 8.190 nan 0.000 0.430 229 F N 3.592 123.466 119.950 -0.127 0.000 2.492 229 F HA 0.663 5.190 4.527 -0.000 0.000 0.327 229 F C 0.309 176.051 175.800 -0.096 0.000 1.079 229 F CA -0.900 57.020 58.000 -0.133 0.000 0.967 229 F CB 1.870 40.811 39.000 -0.098 0.000 1.169 229 F HN 0.416 nan 8.300 nan 0.000 0.472 230 K N 0.105 120.558 120.400 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 -0.634 55.677 56.287 0.040 0.000 0.819 230 K CB 1.703 34.201 32.500 -0.003 0.000 1.109 230 K HN 0.675 nan 8.250 nan 0.000 0.429 231 T N -0.223 114.350 114.554 0.031 0.000 2.907 231 T HA 0.301 4.651 4.350 -0.000 0.000 0.292 231 T C 0.269 174.974 174.700 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 0.490 120.691 120.200 0.001 0.000 2.086 232 E HA 0.151 4.501 4.350 -0.000 0.000 0.190 232 E C 0.359 176.959 176.600 -0.000 0.000 0.975 232 E CA 0.997 57.397 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 -0.782 119.015 119.800 -0.005 0.000 2.416 233 Q HA 0.430 4.770 4.340 -0.000 0.000 0.279 233 Q C -1.200 174.798 176.000 -0.002 0.000 1.101 233 Q CA -0.889 54.912 55.803 -0.002 0.000 0.830 233 Q CB 2.495 31.230 28.738 -0.005 0.000 1.402 233 Q HN -0.015 nan 8.270 nan 0.000 0.445 234 V N 0.753 120.672 119.914 0.007 0.000 2.415 234 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 234 V C -0.300 175.801 176.094 0.012 0.000 1.042 234 V CA -0.710 61.599 62.300 0.016 0.000 1.000 234 V CB 0.057 31.899 31.823 0.031 0.000 1.015 234 V HN 0.534 nan 8.190 nan 0.000 0.478 235 Q N 3.068 122.864 119.800 -0.006 0.000 2.288 235 Q HA 0.168 4.508 4.340 -0.000 0.000 0.258 235 Q C 0.585 176.595 176.000 0.017 0.000 0.957 235 Q CA -0.360 55.424 55.803 -0.031 0.000 0.919 235 Q CB 1.518 30.201 28.738 -0.092 0.000 1.185 235 Q HN 0.770 nan 8.270 nan 0.000 0.408 236 D N 1.761 122.191 120.400 0.051 0.000 2.191 236 D HA -0.181 4.458 4.640 -0.000 0.000 0.195 236 D C 0.489 176.985 176.300 0.326 0.000 1.003 236 D CA 1.845 55.958 54.000 0.188 0.000 0.867 236 D CB -0.198 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 -2.407 117.931 120.300 0.063 0.000 2.521 237 Y HA 0.538 5.088 4.550 -0.000 0.000 0.332 237 Y C -1.356 174.488 175.900 -0.093 0.000 1.121 237 Y CA -1.383 56.631 58.100 -0.143 0.000 1.037 237 Y CB 0.649 38.823 38.460 -0.476 0.000 1.330 237 Y HN -0.289 nan 8.280 nan 0.000 0.452 238 I N 4.205 124.740 120.570 -0.059 0.000 2.321 238 I HA 0.310 4.479 4.170 -0.000 0.000 0.291 238 I C -0.815 175.292 176.117 -0.017 0.000 0.998 238 I CA -0.720 60.511 61.300 -0.114 0.000 1.227 238 I CB 1.689 39.557 38.000 -0.219 0.000 1.368 238 I HN 0.646 nan 8.210 nan 0.000 0.466 239 L N 8.986 130.250 121.223 0.069 0.000 2.417 239 L HA 0.428 4.767 4.340 -0.000 0.000 0.258 239 L C -0.347 176.556 176.870 0.055 0.000 1.088 239 L CA -0.518 54.386 54.840 0.105 0.000 0.975 239 L CB 0.162 42.381 42.059 0.268 0.000 1.341 239 L HN 0.501 nan 8.230 nan 0.000 0.431 240 I N 0.757 121.346 120.570 0.030 0.000 2.353 240 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 240 I C -0.354 175.711 176.117 -0.087 0.000 0.992 240 I CA -0.222 61.120 61.300 0.070 0.000 1.268 240 I CB 1.199 39.420 38.000 0.368 0.000 1.387 240 I HN 0.353 nan 8.210 nan 0.000 0.478 241 N N 3.467 122.014 118.700 -0.256 0.000 2.346 241 N HA 0.321 5.061 4.740 -0.000 0.000 0.289 241 N C 0.422 175.711 175.510 -0.367 0.000 1.027 241 N CA -0.144 52.755 53.050 -0.251 0.000 0.864 241 N CB 1.961 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 -1.188 113.141 114.554 -0.375 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 -0.205 68.305 68.868 -0.596 0.000 0.977 242 T HN 0.476 nan 8.240 nan 0.000 0.527 243 D N 2.641 122.992 120.400 -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 0.341 54.334 54.000 -0.013 0.000 0.872 243 D CB 1.622 42.441 40.800 0.031 0.000 1.173 243 D HN 0.166 nan 8.370 nan 0.000 0.467 244 V N 2.629 122.530 119.914 -0.021 0.000 2.343 244 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 244 V C 1.798 177.852 176.094 -0.066 0.000 1.051 244 V CA 1.372 63.653 62.300 -0.032 0.000 1.036 244 V CB -0.593 31.205 31.823 -0.041 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 0.725 176.235 175.510 -0.001 0.000 1.024 245 N CA 1.922 54.879 53.050 -0.155 0.000 0.852 245 N CB -0.346 37.842 38.487 -0.497 0.000 1.003 245 N HN 0.928 nan 8.380 nan 0.000 0.424 246 D N -0.067 120.370 120.400 0.062 0.000 2.739 246 D HA 0.051 4.691 4.640 -0.000 0.000 0.335 246 D C -0.541 175.761 176.300 0.003 0.000 1.216 246 D CA -0.327 53.724 54.000 0.084 0.000 0.808 246 D CB -0.625 40.286 40.800 0.186 0.000 1.121 246 D HN 0.042 nan 8.370 nan 0.000 0.499 247 E N 0.513 120.687 120.200 -0.043 0.000 2.493 247 E HA 0.136 4.486 4.350 -0.000 0.000 0.255 247 E C -0.723 175.753 176.600 -0.208 0.000 0.999 247 E CA 0.486 56.805 56.400 -0.135 0.000 0.934 247 E CB 0.540 30.206 29.700 -0.057 0.000 0.940 247 E HN 0.134 nan 8.360 nan 0.000 0.473 248 T N 4.600 118.937 114.554 -0.362 0.000 2.841 248 T HA 0.389 4.739 4.350 -0.000 0.000 0.285 248 T C -1.581 172.846 174.700 -0.455 0.000 0.991 248 T CA -0.455 61.488 62.100 -0.262 0.000 0.966 248 T CB 0.343 69.161 68.868 -0.084 0.000 0.962 248 T HN 0.279 nan 8.240 nan 0.000 0.438 249 Y N 2.898 123.276 120.300 0.130 0.000 2.373 249 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 249 Y C 0.062 175.975 175.900 0.021 0.000 0.979 249 Y CA -1.007 57.170 58.100 0.129 0.000 1.080 249 Y CB 1.732 40.392 38.460 0.333 0.000 1.190 249 Y HN 0.530 nan 8.280 nan 0.000 0.446 250 Q N 1.260 121.094 119.800 0.056 0.000 2.364 250 Q HA 0.557 4.897 4.340 -0.000 0.000 0.257 250 Q C -1.164 174.754 176.000 -0.136 0.000 0.956 250 Q CA -1.044 54.718 55.803 -0.069 0.000 0.924 250 Q CB 1.709 30.390 28.738 -0.094 0.000 1.413 250 Q HN 0.872 nan 8.270 nan 0.000 0.418 251 G N 2.406 111.056 108.800 -0.250 0.000 2.350 251 G HA2 0.410 4.370 3.960 -0.000 0.000 0.306 251 G HA3 0.410 4.370 3.960 -0.000 0.000 0.306 251 G C -1.209 173.516 174.900 -0.293 0.000 1.094 251 G CA -0.400 44.551 45.100 -0.248 0.000 0.953 251 G HN 0.516 nan 8.290 nan 0.000 0.420 252 W N 1.859 122.842 121.300 -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 56.552 57.345 -0.563 0.000 1.210 252 W CB 1.405 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 3.259 123.635 120.400 -0.039 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 1.046 33.528 32.500 -0.030 0.000 1.112 253 K HN 0.671 nan 8.250 nan 0.000 0.427 254 G N 2.233 111.098 108.800 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 0.649 175.671 174.900 0.203 0.000 1.183 254 G CA 0.936 46.111 45.100 0.126 0.000 0.979 254 G HN 0.701 nan 8.290 nan 0.000 0.545 255 T N -2.006 112.647 114.554 0.165 0.000 3.054 255 T HA 0.481 4.831 4.350 -0.000 0.000 0.255 255 T C 0.744 175.527 174.700 0.139 0.000 1.035 255 T CA 1.278 63.510 62.100 0.221 0.000 0.941 255 T CB 0.321 69.273 68.868 0.140 0.000 1.026 255 T HN 0.800 nan 8.240 nan 0.000 0.533 256 T N 2.862 117.418 114.554 0.003 0.000 2.767 256 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 256 T C -0.160 174.248 174.700 -0.487 0.000 0.963 256 T CA -0.611 61.378 62.100 -0.185 0.000 1.019 256 T CB 1.325 70.120 68.868 -0.121 0.000 0.923 256 T HN 0.431 nan 8.240 nan 0.000 0.468 257 A N 4.361 126.707 122.820 -0.789 0.000 2.260 257 A HA 0.723 5.043 4.320 -0.000 0.000 0.314 257 A C -0.398 176.827 177.584 -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 18.263 19.000 -1.535 0.000 1.166 257 A HN 0.855 nan 8.150 nan 0.000 0.522 258 L N 2.224 123.158 121.223 -0.482 0.000 2.329 258 L HA 0.371 4.711 4.340 -0.000 0.000 0.279 258 L C 0.077 176.833 176.870 -0.191 0.000 1.014 258 L CA -0.995 53.688 54.840 -0.262 0.000 0.814 258 L CB 1.807 43.749 42.059 -0.195 0.000 1.257 258 L HN 0.791 nan 8.230 nan 0.000 0.424 259 N N 2.775 121.421 118.700 -0.090 0.000 2.420 259 N HA 0.169 4.909 4.740 -0.000 0.000 0.262 259 N C 0.196 175.743 175.510 0.062 0.000 1.144 259 N CA 0.054 53.111 53.050 0.012 0.000 0.952 259 N CB 0.749 39.272 38.487 0.061 0.000 1.081 259 N HN 0.598 nan 8.380 nan 0.000 0.480 260 L N 3.333 124.610 121.223 0.090 0.000 2.628 260 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 260 L C 1.221 178.287 176.870 0.326 0.000 1.137 260 L CA -0.199 54.705 54.840 0.107 0.000 0.909 260 L CB -0.362 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 2.973 123.051 119.950 0.214 0.000 2.095 261 F HA -0.127 4.400 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 1.764 59.867 58.000 0.173 0.000 1.232 261 F CB -0.971 38.168 39.000 0.231 0.000 0.987 261 F HN 0.103 nan 8.300 nan 0.000 0.475 262 P HA -0.086 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 0.966 64.202 63.100 0.227 0.000 0.777 262 P CB 0.033 31.872 31.700 0.232 0.000 0.794 263 V N -1.432 118.487 119.914 0.008 0.000 3.649 263 V HA 0.149 4.269 4.120 -0.000 0.000 0.275 263 V C 0.919 176.921 176.094 -0.153 0.000 1.281 263 V CA 0.087 62.377 62.300 -0.017 0.000 1.143 263 V CB -0.656 31.198 31.823 0.052 0.000 0.892 263 V HN 0.095 nan 8.190 nan 0.000 0.441 264 M N 0.550 119.876 119.600 -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 -0.110 54.673 55.300 -0.862 0.000 1.126 264 M CB 0.919 32.801 32.600 -1.195 0.000 1.522 264 M HN 0.068 nan 8.290 nan 0.000 0.461 265 D N 3.718 123.682 120.400 -0.727 0.000 2.348 265 D HA 0.038 4.677 4.640 -0.000 0.000 0.259 265 D C 0.326 176.358 176.300 -0.448 0.000 1.296 265 D CA 0.152 53.872 54.000 -0.467 0.000 0.931 265 D CB 0.123 40.758 40.800 -0.275 0.000 1.067 265 D HN 0.442 nan 8.370 nan 0.000 0.503 266 F N 1.869 121.715 119.950 -0.174 0.000 2.325 266 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 266 F C 2.388 178.144 175.800 -0.074 0.000 1.090 266 F CA 0.480 58.390 58.000 -0.151 0.000 1.392 266 F CB -0.129 38.767 39.000 -0.173 0.000 1.053 266 F HN 0.422 nan 8.300 nan 0.000 0.521 267 E N 0.683 120.939 120.200 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 0.859 57.297 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 -0.489 120.028 120.500 0.027 0.000 2.092 268 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 268 R C 0.742 177.109 176.300 0.112 0.000 1.119 268 R CA 0.536 56.655 56.100 0.032 0.000 0.970 268 R CB -0.261 30.019 30.300 -0.033 0.000 0.864 268 R HN 0.179 nan 8.270 nan 0.000 0.440 269 Y N 2.587 122.858 120.300 -0.048 0.000 2.530 269 Y HA 0.071 4.621 4.550 -0.000 0.000 0.340 269 Y C 1.040 176.971 175.900 0.051 0.000 1.247 269 Y CA -0.654 57.442 58.100 -0.007 0.000 1.727 269 Y CB -0.402 38.004 38.460 -0.089 0.000 1.613 269 Y HN -0.102 nan 8.280 nan 0.000 0.464 270 R N 1.015 121.713 120.500 0.329 0.000 2.112 270 R HA 0.031 4.371 4.340 -0.000 0.000 0.216 270 R C 0.218 176.643 176.300 0.208 0.000 1.080 270 R CA 1.024 57.246 56.100 0.203 0.000 0.996 270 R CB 0.425 30.829 30.300 0.173 0.000 0.902 270 R HN 0.504 nan 8.270 nan 0.000 0.449 271 T N -1.782 112.971 114.554 0.332 0.000 2.864 271 T HA 0.285 4.634 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 61.543 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 1.544 122.242 120.500 0.329 0.000 2.175 272 R HA 0.314 4.654 4.340 -0.000 0.000 0.202 272 R C 0.534 176.962 176.300 0.213 0.000 1.018 272 R CA 0.147 56.443 56.100 0.326 0.000 1.029 272 R CB 0.196 30.660 30.300 0.275 0.000 0.959 272 R HN 0.491 nan 8.270 nan 0.000 0.480 273 I N 3.654 124.317 120.570 0.153 0.000 2.505 273 I HA 0.015 4.185 4.170 -0.000 0.000 0.287 273 I C 0.055 176.185 176.117 0.022 0.000 1.104 273 I CA -0.037 61.323 61.300 0.100 0.000 1.387 273 I CB 0.286 38.326 38.000 0.066 0.000 1.404 273 I HN 0.109 nan 8.210 nan 0.000 0.528 274 I N 6.644 127.209 120.570 -0.010 0.000 2.371 274 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 274 I C 0.799 176.887 176.117 -0.047 0.000 1.028 274 I CA -0.398 60.850 61.300 -0.088 0.000 1.345 274 I CB 0.488 38.313 38.000 -0.293 0.000 1.407 274 I HN 0.445 nan 8.210 nan 0.000 0.501 275 E N 5.255 125.407 120.200 -0.081 0.000 2.254 275 E HA 0.341 4.690 4.350 -0.000 0.000 0.261 275 E C -0.254 176.392 176.600 0.076 0.000 1.051 275 E CA -0.971 55.367 56.400 -0.104 0.000 0.902 275 E CB 1.148 30.628 29.700 -0.367 0.000 1.168 275 E HN 0.288 nan 8.360 nan 0.000 0.423 276 K N 0.653 121.082 120.400 0.049 0.000 2.453 276 K HA 0.310 4.630 4.320 -0.000 0.000 0.280 276 K C 0.457 177.131 176.600 0.122 0.000 1.045 276 K CA 0.479 56.812 56.287 0.078 0.000 1.059 276 K CB 0.219 32.749 32.500 0.049 0.000 0.901 276 K HN 0.704 nan 8.250 nan 0.000 0.475 277 G N 1.989 110.868 108.800 0.132 0.000 2.601 277 G HA2 0.009 3.968 3.960 -0.000 0.000 0.080 277 G HA3 0.009 3.968 3.960 -0.000 0.000 0.080 277 G C -1.724 173.244 174.900 0.113 0.000 1.046 277 G CA -0.490 44.691 45.100 0.135 0.000 1.143 277 G HN 0.616 nan 8.290 nan 0.000 0.507 278 Q N -1.119 118.746 119.800 0.108 0.000 2.511 278 Q HA 0.774 5.114 4.340 -0.000 0.000 0.289 278 Q C -1.130 174.871 176.000 0.001 0.000 1.021 278 Q CA -0.980 54.865 55.803 0.070 0.000 0.785 278 Q CB 2.364 31.133 28.738 0.052 0.000 1.472 278 Q HN 0.723 nan 8.270 nan 0.000 0.411 279 M N 1.251 120.805 119.600 -0.077 0.000 2.311 279 M HA 0.456 4.936 4.480 -0.000 0.000 0.325 279 M C -1.508 174.598 176.300 -0.324 0.000 1.061 279 M CA -0.298 54.756 55.300 -0.409 0.000 0.957 279 M CB 2.122 34.295 32.600 -0.712 0.000 1.646 279 M HN 0.792 nan 8.290 nan 0.000 0.434 280 E N 4.475 124.432 120.200 -0.403 0.000 2.195 280 E HA 0.492 4.842 4.350 -0.000 0.000 0.271 280 E C -1.453 174.946 176.600 -0.334 0.000 0.923 280 E CA -0.754 55.492 56.400 -0.256 0.000 0.790 280 E CB 2.399 32.001 29.700 -0.164 0.000 1.155 280 E HN 0.673 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 -0.238 176.567 176.870 -0.108 0.000 1.046 281 L CA -0.504 54.217 54.840 -0.197 0.000 0.805 281 L CB 0.431 42.409 42.059 -0.135 0.000 1.193 281 L HN 0.358 nan 8.230 nan 0.000 0.426 282 I N 3.442 123.956 120.570 -0.094 0.000 2.339 282 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 282 I C 0.398 176.503 176.117 -0.021 0.000 0.994 282 I CA -0.527 60.739 61.300 -0.057 0.000 1.191 282 I CB 1.191 39.152 38.000 -0.065 0.000 1.343 282 I HN 0.714 nan 8.210 nan 0.000 0.458 283 N N 5.259 123.953 118.700 -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 0.839 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 0.152 121.390 121.223 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 0.054 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 0.459 58.687 58.200 0.047 0.000 0.965 285 S CB 0.252 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 -0.002 120.480 120.400 0.135 0.000 2.532 286 K HA 0.664 4.983 4.320 -0.000 0.000 0.265 286 K C -2.198 174.633 176.600 0.385 0.000 0.948 286 K CA -0.528 55.872 56.287 0.189 0.000 0.842 286 K CB 2.058 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 2.536 125.600 122.820 0.407 0.000 2.547 287 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 287 A C -1.824 176.046 177.584 0.477 0.000 1.056 287 A CA -0.755 51.499 52.037 0.362 0.000 0.688 287 A CB 1.512 20.635 19.000 0.205 0.000 1.282 287 A HN 0.718 nan 8.150 nan 0.000 0.400 288 E N 1.203 121.562 120.200 0.266 0.000 2.216 288 E HA 0.549 4.899 4.350 -0.000 0.000 0.260 288 E C -1.776 174.865 176.600 0.067 0.000 0.880 288 E CA -0.094 56.465 56.400 0.265 0.000 0.765 288 E CB 1.928 31.732 29.700 0.173 0.000 1.174 288 E HN 0.478 nan 8.360 nan 0.000 0.417 289 F N 1.814 121.870 119.950 0.177 0.000 2.522 289 F HA 0.438 4.965 4.527 -0.000 0.000 0.324 289 F C 0.330 176.173 175.800 0.072 0.000 1.077 289 F CA -0.927 57.142 58.000 0.115 0.000 0.944 289 F CB 1.613 40.661 39.000 0.081 0.000 1.175 289 F HN 0.003 nan 8.300 nan 0.000 0.468 290 K N 4.388 124.890 120.400 0.170 0.000 2.559 290 K HA 0.381 4.701 4.320 -0.000 0.000 0.249 290 K C -1.051 175.497 176.600 -0.085 0.000 0.958 290 K CA -0.467 55.758 56.287 -0.103 0.000 0.901 290 K CB 1.800 34.134 32.500 -0.276 0.000 1.124 290 K HN 0.412 nan 8.250 nan 0.000 0.437 291 I N 3.594 124.110 120.570 -0.089 0.000 2.395 291 I HA 0.156 4.325 4.170 -0.000 0.000 0.289 291 I C 0.613 176.683 176.117 -0.079 0.000 1.023 291 I CA -0.337 60.952 61.300 -0.017 0.000 1.350 291 I CB 1.017 39.025 38.000 0.014 0.000 1.409 291 I HN 0.419 nan 8.210 nan 0.000 0.507 292 K N 7.471 127.847 120.400 -0.039 0.000 2.579 292 K HA 0.481 4.801 4.320 -0.000 0.000 0.225 292 K C -0.580 175.829 176.600 -0.319 0.000 0.992 292 K CA -0.806 55.481 56.287 0.001 0.000 1.018 292 K CB 1.094 33.782 32.500 0.313 0.000 1.249 292 K HN 0.574 nan 8.250 nan 0.000 0.489 293 R N 1.797 122.288 120.500 -0.014 0.000 2.540 293 R HA 0.403 4.743 4.340 -0.000 0.000 0.287 293 R C -0.472 176.079 176.300 0.418 0.000 0.980 293 R CA -1.012 55.149 56.100 0.102 0.000 0.966 293 R CB 1.317 31.687 30.300 0.117 0.000 1.106 293 R HN 0.296 nan 8.270 nan 0.000 0.480 294 K N 0.445 121.214 120.400 0.615 0.000 2.187 294 K HA 0.312 4.631 4.320 -0.000 0.000 0.247 294 K C -0.681 176.123 176.600 0.340 0.000 1.019 294 K CA 0.086 56.695 56.287 0.536 0.000 0.893 294 K CB 0.974 33.698 32.500 0.373 0.000 1.025 294 K HN 0.817 nan 8.250 nan 0.000 0.500 295 A N 2.297 125.305 122.820 0.313 0.000 2.541 295 A HA 0.152 4.472 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 0.615 19.747 19.000 0.220 0.000 1.411 295 A HN 0.802 nan 8.150 nan 0.000 0.403 296 D N 0.820 121.360 120.400 0.233 0.000 2.097 296 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 296 D C -0.019 176.497 176.300 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 0.627 120.701 119.950 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 57.538 58.000 0.222 0.000 0.915 297 F CB 1.544 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 -0.649 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 -0.861 0.000 1.235 298 V CB 0.000 31.207 31.823 -1.027 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556