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 2wzp_1_Q 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 0.000 174.837 174.900 -0.105 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 2 V N 3.632 123.495 119.914 -0.085 0.000 2.963 2 V HA 0.372 4.492 4.120 0.000 0.000 0.306 2 V C 1.208 177.226 176.094 -0.126 0.000 1.077 2 V CA -0.639 61.611 62.300 -0.082 0.000 1.124 2 V CB 1.150 32.944 31.823 -0.048 0.000 0.987 2 V HN 0.545 nan 8.190 nan 0.000 0.487 3 R N 3.269 123.687 120.500 -0.137 0.000 2.698 3 R HA 0.058 4.398 4.340 0.000 0.000 0.266 3 R C -0.714 175.451 176.300 -0.226 0.000 1.026 3 R CA 0.284 56.265 56.100 -0.198 0.000 1.102 3 R CB 0.334 30.557 30.300 -0.128 0.000 0.978 3 R HN 0.790 nan 8.270 nan 0.000 0.436 4 Q N 3.483 123.123 119.800 -0.267 0.000 2.337 4 Q HA 0.309 4.649 4.340 0.000 0.000 0.270 4 Q C -1.284 174.588 176.000 -0.214 0.000 1.043 4 Q CA -0.666 55.011 55.803 -0.209 0.000 0.794 4 Q CB 2.031 30.695 28.738 -0.123 0.000 1.281 4 Q HN 0.476 nan 8.270 nan 0.000 0.446 5 Y N 0.576 120.889 120.300 0.021 0.000 2.429 5 Y HA 0.512 5.062 4.550 0.000 0.000 0.342 5 Y C 0.036 175.894 175.900 -0.070 0.000 1.004 5 Y CA -0.583 57.524 58.100 0.011 0.000 1.075 5 Y CB 1.901 40.337 38.460 -0.040 0.000 1.214 5 Y HN 0.288 nan 8.280 nan 0.000 0.455 6 K N 3.315 123.808 120.400 0.156 0.000 2.498 6 K HA 0.545 4.865 4.320 0.000 0.000 0.254 6 K C -1.637 174.991 176.600 0.048 0.000 0.933 6 K CA -0.823 55.478 56.287 0.023 0.000 0.806 6 K CB 2.516 35.005 32.500 -0.018 0.000 1.301 6 K HN 0.407 nan 8.250 nan 0.000 0.432 7 I N 3.434 124.002 120.570 -0.003 0.000 2.312 7 I HA 0.210 4.380 4.170 0.000 0.000 0.290 7 I C -0.169 175.979 176.117 0.052 0.000 1.008 7 I CA -0.378 60.973 61.300 0.085 0.000 1.226 7 I CB 0.857 38.924 38.000 0.111 0.000 1.371 7 I HN 0.504 nan 8.210 nan 0.000 0.468 8 H N 4.748 123.910 119.070 0.153 0.000 2.488 8 H HA 0.184 4.740 4.556 0.000 0.000 0.322 8 H C 0.996 176.366 175.328 0.070 0.000 1.078 8 H CA -0.143 55.981 56.048 0.127 0.000 1.260 8 H CB 1.824 31.665 29.762 0.133 0.000 1.425 8 H HN 0.594 nan 8.280 nan 0.000 0.471 9 T N -0.424 114.217 114.554 0.146 0.000 3.023 9 T HA -0.109 4.241 4.350 0.000 0.000 0.266 9 T C 0.763 175.439 174.700 -0.040 0.000 1.093 9 T CA 0.450 62.573 62.100 0.038 0.000 1.129 9 T CB 0.103 69.006 68.868 0.058 0.000 0.899 9 T HN 0.415 nan 8.240 nan 0.000 0.491 10 N N 0.575 119.292 118.700 0.028 0.000 2.839 10 N HA 0.199 4.939 4.740 0.000 0.000 0.230 10 N C -1.177 174.361 175.510 0.047 0.000 1.388 10 N CA -0.430 52.611 53.050 -0.015 0.000 0.747 10 N CB 0.346 38.812 38.487 -0.035 0.000 1.411 10 N HN 0.281 nan 8.380 nan 0.000 0.556 11 L N 2.008 123.263 121.223 0.054 0.000 2.540 11 L HA 0.077 4.417 4.340 0.000 0.000 0.276 11 L C -0.072 176.789 176.870 -0.016 0.000 1.212 11 L CA 1.345 56.164 54.840 -0.035 0.000 0.893 11 L CB 0.279 42.282 42.059 -0.093 0.000 1.138 11 L HN 0.648 nan 8.230 nan 0.000 0.491 12 D N 1.913 122.284 120.400 -0.049 0.000 3.059 12 D HA -0.163 4.477 4.640 0.000 0.000 0.213 12 D C 0.445 176.723 176.300 -0.035 0.000 1.144 12 D CA 1.326 55.294 54.000 -0.054 0.000 0.975 12 D CB -1.127 39.610 40.800 -0.105 0.000 1.125 12 D HN 0.786 nan 8.370 nan 0.000 0.412 13 G N -0.754 108.040 108.800 -0.010 0.000 2.412 13 G HA2 0.438 4.398 3.960 0.000 0.000 0.318 13 G HA3 0.438 4.398 3.960 0.000 0.000 0.318 13 G C 1.217 176.115 174.900 -0.002 0.000 1.146 13 G CA 0.209 45.305 45.100 -0.008 0.000 0.882 13 G HN 0.104 nan 8.290 nan 0.000 0.501 14 T N -1.757 112.792 114.554 -0.008 0.000 2.995 14 T HA -0.106 4.244 4.350 0.000 0.000 0.269 14 T C 1.160 175.858 174.700 -0.003 0.000 1.091 14 T CA 1.549 63.645 62.100 -0.007 0.000 1.128 14 T CB 0.003 68.864 68.868 -0.012 0.000 0.891 14 T HN 0.511 nan 8.240 nan 0.000 0.492 15 D N 0.346 120.745 120.400 -0.001 0.000 2.388 15 D HA 0.110 4.750 4.640 0.000 0.000 0.221 15 D C -0.079 176.226 176.300 0.007 0.000 1.133 15 D CA -0.569 53.431 54.000 -0.001 0.000 0.831 15 D CB -0.544 40.254 40.800 -0.004 0.000 0.962 15 D HN 0.232 nan 8.370 nan 0.000 0.502 16 D N 1.821 122.234 120.400 0.022 0.000 2.520 16 D HA -0.018 4.622 4.640 0.000 0.000 0.243 16 D C -0.358 175.961 176.300 0.032 0.000 1.160 16 D CA 0.432 54.464 54.000 0.052 0.000 0.877 16 D CB 0.628 41.489 40.800 0.102 0.000 1.150 16 D HN 0.080 nan 8.370 nan 0.000 0.494 17 K N 3.003 123.421 120.400 0.030 0.000 2.235 17 K HA 0.448 4.768 4.320 0.000 0.000 0.266 17 K C -1.389 175.194 176.600 -0.028 0.000 0.980 17 K CA -0.878 55.394 56.287 -0.025 0.000 0.849 17 K CB 1.075 33.569 32.500 -0.009 0.000 1.098 17 K HN 0.172 nan 8.250 nan 0.000 0.445 18 V N 4.631 124.462 119.914 -0.138 0.000 2.384 18 V HA 0.356 4.476 4.120 0.000 0.000 0.287 18 V C -1.040 174.937 176.094 -0.196 0.000 1.020 18 V CA -0.831 61.355 62.300 -0.190 0.000 0.850 18 V CB 0.737 32.408 31.823 -0.252 0.000 0.987 18 V HN 0.732 nan 8.190 nan 0.000 0.436 19 W N 2.568 123.807 121.300 -0.101 0.000 2.349 19 W HA 0.421 5.081 4.660 -0.000 0.000 0.309 19 W C 0.221 176.655 176.519 -0.142 0.000 1.083 19 W CA -0.444 56.872 57.345 -0.048 0.000 1.224 19 W CB 1.016 30.562 29.460 0.143 0.000 1.256 19 W HN 0.500 nan 8.180 nan 0.000 0.461 20 D N 3.319 123.738 120.400 0.032 0.000 2.422 20 D HA 0.029 4.669 4.640 0.000 0.000 0.227 20 D C 0.823 177.068 176.300 -0.091 0.000 1.190 20 D CA -0.075 53.897 54.000 -0.047 0.000 0.905 20 D CB 1.082 41.843 40.800 -0.064 0.000 1.034 20 D HN 0.312 nan 8.370 nan 0.000 0.507 21 V N 1.878 121.679 119.914 -0.189 0.000 3.602 21 V HA 0.132 4.252 4.120 0.000 0.000 0.289 21 V C 1.018 176.965 176.094 -0.245 0.000 1.265 21 V CA 0.386 62.460 62.300 -0.376 0.000 1.202 21 V CB -0.293 30.940 31.823 -0.984 0.000 1.012 21 V HN 0.386 nan 8.190 nan 0.000 0.431 22 T N 0.402 114.865 114.554 -0.151 0.000 3.019 22 T HA 0.204 4.554 4.350 0.000 0.000 0.247 22 T C 1.344 175.950 174.700 -0.156 0.000 0.992 22 T CA 0.654 62.671 62.100 -0.139 0.000 1.036 22 T CB 0.037 68.854 68.868 -0.086 0.000 1.063 22 T HN 0.554 nan 8.240 nan 0.000 0.476 23 N N 0.731 119.351 118.700 -0.133 0.000 2.166 23 N HA 0.212 4.952 4.740 0.000 0.000 0.213 23 N C 0.885 176.320 175.510 -0.124 0.000 1.222 23 N CA -0.009 52.963 53.050 -0.130 0.000 0.900 23 N CB 1.207 39.637 38.487 -0.094 0.000 1.055 23 N HN 0.315 nan 8.380 nan 0.000 0.515 24 G N 0.829 109.570 108.800 -0.098 0.000 2.535 24 G HA2 0.127 4.087 3.960 0.000 0.000 0.282 24 G HA3 0.127 4.087 3.960 0.000 0.000 0.282 24 G C 0.851 175.757 174.900 0.009 0.000 1.350 24 G CA -0.241 44.837 45.100 -0.037 0.000 1.039 24 G HN -0.088 nan 8.290 nan 0.000 0.509 25 K N -1.308 119.159 120.400 0.111 0.000 2.432 25 K HA 0.072 4.392 4.320 0.000 0.000 0.196 25 K C 0.127 176.914 176.600 0.311 0.000 1.038 25 K CA 0.393 56.818 56.287 0.229 0.000 0.986 25 K CB 0.374 32.988 32.500 0.191 0.000 0.782 25 K HN 0.108 nan 8.250 nan 0.000 0.485 26 V N 2.546 122.563 119.914 0.173 0.000 2.376 26 V HA 0.296 4.416 4.120 0.000 0.000 0.287 26 V C -0.277 175.743 176.094 -0.122 0.000 1.015 26 V CA -0.793 61.483 62.300 -0.040 0.000 0.834 26 V CB 1.531 33.091 31.823 -0.437 0.000 1.001 26 V HN 0.113 nan 8.190 nan 0.000 0.428 27 R N 3.965 124.498 120.500 0.054 0.000 2.803 27 R HA 0.675 5.015 4.340 0.000 0.000 0.276 27 R C -1.302 175.041 176.300 0.072 0.000 0.978 27 R CA -0.616 55.456 56.100 -0.047 0.000 0.939 27 R CB 2.702 32.997 30.300 -0.008 0.000 1.179 27 R HN 0.538 nan 8.270 nan 0.000 0.472 28 F N 1.667 121.418 119.950 -0.333 0.000 2.458 28 F HA 0.466 4.993 4.527 0.000 0.000 0.336 28 F C -0.525 175.111 175.800 -0.273 0.000 1.114 28 F CA -0.906 56.924 58.000 -0.283 0.000 0.987 28 F CB 1.455 40.033 39.000 -0.703 0.000 1.130 28 F HN 0.321 nan 8.300 nan 0.000 0.458 29 Y N 0.046 120.578 120.300 0.386 0.000 2.545 29 Y HA 0.251 4.801 4.550 0.000 0.000 0.348 29 Y C -0.501 175.602 175.900 0.338 0.000 1.002 29 Y CA -1.310 56.995 58.100 0.341 0.000 1.039 29 Y CB 1.798 40.407 38.460 0.248 0.000 1.271 29 Y HN 0.531 nan 8.280 nan 0.000 0.467 30 Q N 1.249 121.316 119.800 0.446 0.000 2.443 30 Q HA -0.169 4.171 4.340 0.000 0.000 0.362 30 Q C -2.612 173.467 176.000 0.130 0.000 1.423 30 Q CA -0.287 55.676 55.803 0.266 0.000 1.037 30 Q CB -1.096 27.762 28.738 0.199 0.000 1.208 30 Q HN 0.252 nan 8.270 nan 0.000 0.334 31 P HA -0.095 nan 4.420 nan 0.000 0.264 31 P C 0.731 177.902 177.300 -0.214 0.000 1.193 31 P CA 0.676 63.536 63.100 -0.400 0.000 0.763 31 P CB 1.292 32.767 31.700 -0.374 0.000 0.810 32 S N 2.290 117.831 115.700 -0.266 0.000 2.359 32 S HA -0.163 4.307 4.470 0.000 0.000 0.224 32 S C 0.828 175.376 174.600 -0.086 0.000 1.035 32 S CA 1.021 59.140 58.200 -0.134 0.000 1.018 32 S CB -0.514 62.605 63.200 -0.135 0.000 0.876 32 S HN 0.633 nan 8.310 nan 0.000 0.448 33 N N -0.634 117.998 118.700 -0.114 0.000 2.718 33 N HA 0.291 5.031 4.740 0.000 0.000 0.260 33 N C -0.833 174.650 175.510 -0.045 0.000 1.089 33 N CA -0.325 52.702 53.050 -0.037 0.000 1.021 33 N CB 1.036 39.515 38.487 -0.014 0.000 1.618 33 N HN 0.197 nan 8.380 nan 0.000 0.554 34 L N 1.358 122.601 121.223 0.034 0.000 2.667 34 L HA 0.454 4.794 4.340 0.000 0.000 0.232 34 L C 1.543 178.512 176.870 0.165 0.000 1.138 34 L CA -0.191 54.693 54.840 0.072 0.000 0.921 34 L CB 0.155 42.298 42.059 0.140 0.000 1.180 34 L HN 0.522 nan 8.230 nan 0.000 0.487 35 G N 0.623 109.552 108.800 0.214 0.000 2.494 35 G HA2 0.539 4.499 3.960 0.000 0.000 0.270 35 G HA3 0.539 4.499 3.960 0.000 0.000 0.270 35 G C -0.583 174.454 174.900 0.229 0.000 1.423 35 G CA -0.147 45.168 45.100 0.359 0.000 1.055 35 G HN 0.039 nan 8.290 nan 0.000 0.536 36 L N -4.484 116.851 121.223 0.186 0.000 2.765 36 L HA 0.812 5.152 4.340 0.000 0.000 0.263 36 L C -1.085 175.819 176.870 0.058 0.000 1.068 36 L CA -1.271 53.633 54.840 0.106 0.000 0.903 36 L CB 1.415 43.554 42.059 0.133 0.000 1.512 36 L HN 0.425 nan 8.230 nan 0.000 0.404 37 Q N -0.307 119.516 119.800 0.037 0.000 2.413 37 Q HA 0.869 5.209 4.340 0.000 0.000 0.276 37 Q C -1.143 174.868 176.000 0.018 0.000 1.099 37 Q CA -0.515 55.301 55.803 0.021 0.000 0.814 37 Q CB 2.310 31.058 28.738 0.016 0.000 1.379 37 Q HN 0.782 nan 8.270 nan 0.000 0.436 38 S N -0.027 115.679 115.700 0.010 0.000 2.549 38 S HA 0.800 5.270 4.470 0.000 0.000 0.280 38 S C -1.498 173.107 174.600 0.008 0.000 1.109 38 S CA -0.450 57.755 58.200 0.009 0.000 0.905 38 S CB 1.653 64.854 63.200 0.002 0.000 1.081 38 S HN 0.510 nan 8.310 nan 0.000 0.477 39 T N 2.246 116.806 114.554 0.011 0.000 2.893 39 T HA 0.506 4.856 4.350 0.000 0.000 0.293 39 T C -0.484 174.225 174.700 0.015 0.000 1.027 39 T CA -0.591 61.518 62.100 0.015 0.000 0.988 39 T CB 0.909 69.788 68.868 0.020 0.000 1.043 39 T HN 0.648 nan 8.240 nan 0.000 0.461 40 N N 2.974 121.684 118.700 0.017 0.000 2.197 40 N HA 0.104 4.844 4.740 0.000 0.000 0.228 40 N C -0.272 175.260 175.510 0.037 0.000 1.212 40 N CA -0.201 52.860 53.050 0.017 0.000 0.883 40 N CB 0.298 38.787 38.487 0.003 0.000 1.107 40 N HN 0.654 nan 8.380 nan 0.000 0.519 41 N N 1.276 120.008 118.700 0.052 0.000 2.727 41 N HA -0.183 4.557 4.740 0.000 0.000 0.249 41 N C -0.426 175.169 175.510 0.142 0.000 1.048 41 N CA 0.693 53.798 53.050 0.091 0.000 0.714 41 N CB -1.306 37.234 38.487 0.089 0.000 0.959 41 N HN 0.436 nan 8.380 nan 0.000 0.544 42 I N 1.221 121.845 120.570 0.090 0.000 2.496 42 I HA 0.133 4.303 4.170 0.000 0.000 0.285 42 I C 0.877 177.079 176.117 0.142 0.000 1.080 42 I CA -0.151 61.178 61.300 0.048 0.000 1.404 42 I CB 0.361 38.351 38.000 -0.017 0.000 1.403 42 I HN 0.117 nan 8.210 nan 0.000 0.539 43 W N 5.669 126.966 121.300 -0.005 0.000 2.819 43 W HA 0.543 5.203 4.660 -0.000 0.000 0.337 43 W C -1.478 175.039 176.519 -0.004 0.000 1.077 43 W CA -1.038 56.304 57.345 -0.004 0.000 1.226 43 W CB 0.606 30.064 29.460 -0.004 0.000 1.419 43 W HN 0.449 nan 8.180 nan 0.000 0.502 44 Q N 1.747 121.586 119.800 0.066 0.000 2.257 44 Q HA 0.285 4.625 4.340 0.000 0.000 0.255 44 Q C -0.354 175.642 176.000 -0.007 0.000 0.920 44 Q CA -0.288 55.473 55.803 -0.071 0.000 0.927 44 Q CB 2.070 30.805 28.738 -0.005 0.000 1.229 44 Q HN 0.396 nan 8.270 nan 0.000 0.433 45 S N 3.123 118.727 115.700 -0.161 0.000 2.457 45 S HA 0.163 4.633 4.470 0.000 0.000 0.216 45 S C -0.356 174.229 174.600 -0.025 0.000 1.392 45 S CA -0.345 57.831 58.200 -0.041 0.000 1.102 45 S CB -0.566 62.544 63.200 -0.150 0.000 1.114 45 S HN 0.806 nan 8.310 nan 0.000 0.484 46 N N 2.529 121.239 118.700 0.016 0.000 2.746 46 N HA -0.181 4.559 4.740 0.000 0.000 0.250 46 N C 0.771 176.272 175.510 -0.015 0.000 1.055 46 N CA 1.639 54.693 53.050 0.007 0.000 0.699 46 N CB -1.290 37.203 38.487 0.010 0.000 0.919 46 N HN 1.000 nan 8.380 nan 0.000 0.548 47 G N -0.791 107.997 108.800 -0.020 0.000 2.363 47 G HA2 -0.325 3.635 3.960 0.000 0.000 0.238 47 G HA3 -0.325 3.635 3.960 0.000 0.000 0.238 47 G C 0.348 175.210 174.900 -0.063 0.000 1.062 47 G CA 0.183 45.264 45.100 -0.032 0.000 0.629 47 G HN 0.598 nan 8.290 nan 0.000 0.514 48 I N 3.159 123.676 120.570 -0.087 0.000 2.578 48 I HA 0.399 4.569 4.170 0.000 0.000 0.286 48 I C 1.469 177.459 176.117 -0.212 0.000 1.126 48 I CA 0.396 61.619 61.300 -0.128 0.000 1.380 48 I CB 0.511 38.437 38.000 -0.124 0.000 1.408 48 I HN 0.243 nan 8.210 nan 0.000 0.532 49 G N 6.108 114.794 108.800 -0.191 0.000 2.378 49 G HA2 0.388 4.348 3.960 0.000 0.000 0.255 49 G HA3 0.388 4.348 3.960 0.000 0.000 0.255 49 G C -0.310 174.390 174.900 -0.333 0.000 1.270 49 G CA -0.289 44.664 45.100 -0.244 0.000 0.876 49 G HN 0.414 nan 8.290 nan 0.000 0.521 50 V N 4.963 124.551 119.914 -0.543 0.000 2.334 50 V HA 0.274 4.394 4.120 0.000 0.000 0.281 50 V C 0.455 176.361 176.094 -0.313 0.000 1.016 50 V CA -0.460 61.509 62.300 -0.552 0.000 0.832 50 V CB 1.028 32.243 31.823 -1.014 0.000 0.999 50 V HN 0.732 nan 8.190 nan 0.000 0.439 51 M N 3.537 123.052 119.600 -0.142 0.000 2.235 51 M HA 0.523 5.003 4.480 0.000 0.000 0.351 51 M C 0.946 177.257 176.300 0.018 0.000 1.178 51 M CA 0.291 55.563 55.300 -0.047 0.000 1.143 51 M CB 1.140 33.715 32.600 -0.042 0.000 1.530 51 M HN 0.758 nan 8.290 nan 0.000 0.461 52 G N 0.404 109.233 108.800 0.048 0.000 3.234 52 G HA2 0.463 4.423 3.960 0.000 0.000 0.159 52 G HA3 0.463 4.423 3.960 0.000 0.000 0.159 52 G C -0.690 174.232 174.900 0.037 0.000 1.175 52 G CA -0.367 44.774 45.100 0.068 0.000 0.900 52 G HN 0.652 nan 8.290 nan 0.000 0.621 53 T N -1.308 113.266 114.554 0.035 0.000 2.869 53 T HA 0.475 4.825 4.350 0.000 0.000 0.295 53 T C 0.281 174.990 174.700 0.015 0.000 0.987 53 T CA -0.376 61.734 62.100 0.018 0.000 1.109 53 T CB 1.110 69.985 68.868 0.012 0.000 0.932 53 T HN 0.673 nan 8.240 nan 0.000 0.518 54 R N 2.710 123.214 120.500 0.006 0.000 2.308 54 R HA 0.598 4.938 4.340 0.000 0.000 0.305 54 R C -0.631 175.671 176.300 0.004 0.000 1.053 54 R CA -0.242 55.860 56.100 0.004 0.000 0.957 54 R CB 0.801 31.099 30.300 -0.002 0.000 1.022 54 R HN 0.631 nan 8.270 nan 0.000 0.461 55 S N 3.913 119.617 115.700 0.007 0.000 2.548 55 S HA 0.550 5.020 4.470 0.000 0.000 0.276 55 S C -1.261 173.346 174.600 0.012 0.000 1.129 55 S CA -0.781 57.425 58.200 0.009 0.000 0.931 55 S CB 0.744 63.951 63.200 0.011 0.000 1.068 55 S HN 0.563 nan 8.310 nan 0.000 0.480 56 I N 2.926 123.505 120.570 0.015 0.000 2.437 56 I HA 0.473 4.643 4.170 0.000 0.000 0.298 56 I C 0.004 176.136 176.117 0.025 0.000 0.984 56 I CA 0.215 61.529 61.300 0.023 0.000 1.214 56 I CB 2.232 40.250 38.000 0.031 0.000 1.365 56 I HN 0.550 nan 8.210 nan 0.000 0.469 57 T N 5.410 119.979 114.554 0.024 0.000 2.812 57 T HA 0.362 4.712 4.350 0.000 0.000 0.282 57 T C -0.737 173.973 174.700 0.017 0.000 0.990 57 T CA -0.674 61.437 62.100 0.019 0.000 0.960 57 T CB 1.113 69.989 68.868 0.013 0.000 0.948 57 T HN 0.301 nan 8.240 nan 0.000 0.438 58 Q N 4.258 124.062 119.800 0.006 0.000 2.331 58 Q HA 0.326 4.666 4.340 0.000 0.000 0.257 58 Q C -2.159 173.822 176.000 -0.032 0.000 0.957 58 Q CA -1.999 53.792 55.803 -0.020 0.000 0.923 58 Q CB 1.451 30.161 28.738 -0.048 0.000 1.212 58 Q HN 0.445 nan 8.270 nan 0.000 0.443 59 P HA 0.069 nan 4.420 nan 0.000 0.274 59 P C -0.398 176.868 177.300 -0.057 0.000 1.246 59 P CA -0.309 62.770 63.100 -0.035 0.000 0.795 59 P CB 1.008 32.692 31.700 -0.026 0.000 1.006 60 Q N 0.177 119.949 119.800 -0.046 0.000 2.421 60 Q HA 0.274 4.614 4.340 0.000 0.000 0.255 60 Q C -0.111 175.839 176.000 -0.083 0.000 1.013 60 Q CA 0.042 55.820 55.803 -0.042 0.000 0.895 60 Q CB 0.264 28.984 28.738 -0.031 0.000 1.271 60 Q HN 0.394 nan 8.270 nan 0.000 0.460 61 I N 1.301 121.824 120.570 -0.078 0.000 2.339 61 I HA 0.247 4.417 4.170 0.000 0.000 0.290 61 I C -0.102 175.886 176.117 -0.215 0.000 0.994 61 I CA -0.353 60.812 61.300 -0.226 0.000 1.191 61 I CB 1.275 39.070 38.000 -0.342 0.000 1.343 61 I HN 0.548 nan 8.210 nan 0.000 0.458 62 E N 6.335 126.348 120.200 -0.311 0.000 2.166 62 E HA 0.551 4.901 4.350 0.000 0.000 0.275 62 E C -1.635 174.753 176.600 -0.354 0.000 0.941 62 E CA -0.524 55.737 56.400 -0.231 0.000 0.784 62 E CB 1.329 30.945 29.700 -0.140 0.000 1.115 62 E HN 0.360 nan 8.360 nan 0.000 0.399 63 F N 1.935 121.772 119.950 -0.187 0.000 2.579 63 F HA 0.416 4.943 4.527 0.000 0.000 0.324 63 F C 0.308 176.030 175.800 -0.130 0.000 1.058 63 F CA -0.946 56.925 58.000 -0.214 0.000 0.944 63 F CB 1.618 40.271 39.000 -0.578 0.000 1.245 63 F HN 0.186 nan 8.300 nan 0.000 0.477 64 K N 1.966 122.502 120.400 0.227 0.000 2.276 64 K HA 0.412 4.732 4.320 0.000 0.000 0.285 64 K C -1.249 175.510 176.600 0.264 0.000 1.062 64 K CA -0.648 55.764 56.287 0.209 0.000 0.918 64 K CB 1.218 33.869 32.500 0.252 0.000 1.055 64 K HN 0.357 nan 8.250 nan 0.000 0.477 65 L N 3.537 124.874 121.223 0.189 0.000 2.265 65 L HA 0.296 4.636 4.340 0.000 0.000 0.289 65 L C -0.847 176.142 176.870 0.198 0.000 1.033 65 L CA 0.037 55.004 54.840 0.212 0.000 0.814 65 L CB 1.117 43.258 42.059 0.137 0.000 1.203 65 L HN 0.539 nan 8.230 nan 0.000 0.423 66 E N 1.995 122.348 120.200 0.255 0.000 2.222 66 E HA 0.554 4.904 4.350 0.000 0.000 0.267 66 E C -0.921 175.666 176.600 -0.022 0.000 0.884 66 E CA -0.572 55.897 56.400 0.115 0.000 0.764 66 E CB 1.520 31.362 29.700 0.236 0.000 1.169 66 E HN 0.698 nan 8.360 nan 0.000 0.413 67 T N -0.088 114.340 114.554 -0.209 0.000 2.895 67 T HA 0.485 4.835 4.350 0.000 0.000 0.283 67 T C -0.243 174.167 174.700 -0.484 0.000 1.014 67 T CA -0.572 61.445 62.100 -0.139 0.000 1.037 67 T CB 0.483 69.378 68.868 0.045 0.000 1.006 67 T HN 0.332 nan 8.240 nan 0.000 0.468 68 F N 0.942 120.942 119.950 0.082 0.000 2.841 68 F HA 0.458 4.985 4.527 -0.000 0.000 0.358 68 F C 1.340 177.170 175.800 0.049 0.000 1.261 68 F CA -1.081 56.958 58.000 0.065 0.000 1.233 68 F CB 0.329 39.370 39.000 0.069 0.000 1.008 68 F HN 0.939 nan 8.300 nan 0.000 0.507 69 G N 0.111 108.983 108.800 0.121 0.000 2.527 69 G HA2 0.199 4.159 3.960 0.000 0.000 0.248 69 G HA3 0.199 4.159 3.960 0.000 0.000 0.248 69 G C 0.507 175.439 174.900 0.054 0.000 1.231 69 G CA -0.242 44.911 45.100 0.087 0.000 0.838 69 G HN 0.439 nan 8.290 nan 0.000 0.570 70 E N -0.710 119.519 120.200 0.049 0.000 2.489 70 E HA 0.156 4.506 4.350 0.000 0.000 0.193 70 E C 0.787 177.392 176.600 0.008 0.000 1.057 70 E CA 0.311 56.731 56.400 0.033 0.000 0.866 70 E CB 0.354 30.077 29.700 0.038 0.000 0.916 70 E HN 0.496 nan 8.360 nan 0.000 0.500 71 S N -1.671 114.027 115.700 -0.004 0.000 2.615 71 S HA 0.232 4.702 4.470 0.000 0.000 0.269 71 S C 0.412 174.978 174.600 -0.056 0.000 1.161 71 S CA -0.881 57.306 58.200 -0.020 0.000 0.817 71 S CB 0.809 64.014 63.200 0.008 0.000 1.131 71 S HN -0.104 nan 8.310 nan 0.000 0.467 72 L N 1.330 122.506 121.223 -0.077 0.000 2.012 72 L HA -0.066 4.274 4.340 0.000 0.000 0.210 72 L C 2.750 179.640 176.870 0.034 0.000 1.073 72 L CA 2.659 57.416 54.840 -0.139 0.000 0.748 72 L CB -1.417 40.610 42.059 -0.053 0.000 0.891 72 L HN 1.091 nan 8.230 nan 0.000 0.431 73 E N 0.155 120.424 120.200 0.115 0.000 2.038 73 E HA -0.299 4.051 4.350 0.000 0.000 0.195 73 E C 2.070 178.758 176.600 0.147 0.000 1.000 73 E CA 1.866 58.365 56.400 0.164 0.000 0.803 73 E CB -0.096 29.664 29.700 0.099 0.000 0.750 73 E HN 0.470 nan 8.360 nan 0.000 0.448 74 E N -0.096 120.158 120.200 0.089 0.000 2.085 74 E HA -0.223 4.127 4.350 0.000 0.000 0.194 74 E C 1.998 178.661 176.600 0.105 0.000 0.994 74 E CA 1.331 57.785 56.400 0.090 0.000 0.801 74 E CB -0.004 29.737 29.700 0.068 0.000 0.743 74 E HN 0.304 nan 8.360 nan 0.000 0.453 75 N N -0.398 118.343 118.700 0.068 0.000 2.142 75 N HA -0.159 4.581 4.740 0.000 0.000 0.186 75 N C 1.703 177.314 175.510 0.168 0.000 1.023 75 N CA 1.028 54.137 53.050 0.099 0.000 0.852 75 N CB -0.355 38.135 38.487 0.005 0.000 0.998 75 N HN 0.263 nan 8.380 nan 0.000 0.424 76 Y N 1.630 122.052 120.300 0.202 0.000 2.181 76 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 76 Y C 2.748 178.672 175.900 0.040 0.000 1.146 76 Y CA 1.215 59.402 58.100 0.146 0.000 1.164 76 Y CB -0.573 37.960 38.460 0.121 0.000 0.982 76 Y HN 0.064 nan 8.280 nan 0.000 0.515 77 Q N 0.292 120.227 119.800 0.225 0.000 2.050 77 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 77 Q C 2.142 178.233 176.000 0.152 0.000 0.980 77 Q CA 1.673 57.571 55.803 0.159 0.000 0.840 77 Q CB -0.594 28.229 28.738 0.141 0.000 0.898 77 Q HN 0.524 nan 8.270 nan 0.000 0.424 78 L N -0.866 120.446 121.223 0.148 0.000 1.989 78 L HA -0.244 4.096 4.340 0.000 0.000 0.211 78 L C 2.471 179.375 176.870 0.057 0.000 1.071 78 L CA 1.209 56.148 54.840 0.165 0.000 0.749 78 L CB -0.547 41.599 42.059 0.145 0.000 0.890 78 L HN 0.353 nan 8.230 nan 0.000 0.431 79 M N -0.184 119.366 119.600 -0.085 0.000 2.073 79 M HA -0.274 4.206 4.480 0.000 0.000 0.258 79 M C 2.356 178.608 176.300 -0.080 0.000 1.070 79 M CA 1.817 56.992 55.300 -0.209 0.000 1.103 79 M CB -0.909 31.327 32.600 -0.607 0.000 1.321 79 M HN 0.173 nan 8.290 nan 0.000 0.405 80 K N -0.099 120.287 120.400 -0.023 0.000 2.032 80 K HA -0.211 4.109 4.320 0.000 0.000 0.209 80 K C 1.477 178.103 176.600 0.042 0.000 1.048 80 K CA 1.885 58.182 56.287 0.016 0.000 0.927 80 K CB -0.019 32.512 32.500 0.051 0.000 0.712 80 K HN 0.243 nan 8.250 nan 0.000 0.441 81 D N -0.122 120.345 120.400 0.112 0.000 2.097 81 D HA -0.149 4.491 4.640 0.000 0.000 0.197 81 D C 1.660 178.041 176.300 0.135 0.000 0.984 81 D CA 0.829 54.953 54.000 0.207 0.000 0.826 81 D CB -0.337 40.696 40.800 0.389 0.000 0.973 81 D HN 0.155 nan 8.370 nan 0.000 0.460 82 F N 1.615 121.370 119.950 -0.326 0.000 2.069 82 F HA -0.221 4.306 4.527 0.000 0.000 0.298 82 F C 2.222 177.774 175.800 -0.414 0.000 1.113 82 F CA 1.096 58.586 58.000 -0.850 0.000 1.214 82 F CB -0.426 37.966 39.000 -1.014 0.000 0.978 82 F HN -0.212 nan 8.300 nan 0.000 0.474 83 V N 0.806 120.571 119.914 -0.248 0.000 2.295 83 V HA -0.317 3.803 4.120 0.000 0.000 0.246 83 V C 2.139 178.121 176.094 -0.186 0.000 1.049 83 V CA 2.188 64.353 62.300 -0.224 0.000 1.024 83 V CB -0.856 30.909 31.823 -0.098 0.000 0.648 83 V HN 0.387 nan 8.190 nan 0.000 0.447 84 N N 0.045 118.681 118.700 -0.106 0.000 2.396 84 N HA -0.126 4.614 4.740 0.000 0.000 0.180 84 N C 1.412 176.889 175.510 -0.055 0.000 1.028 84 N CA 1.151 54.167 53.050 -0.058 0.000 0.893 84 N CB -0.197 38.283 38.487 -0.011 0.000 0.967 84 N HN 0.485 nan 8.380 nan 0.000 0.440 85 D N 0.923 121.276 120.400 -0.078 0.000 2.149 85 D HA 0.038 4.678 4.640 0.000 0.000 0.201 85 D C 2.081 178.318 176.300 -0.105 0.000 0.972 85 D CA 0.363 54.347 54.000 -0.026 0.000 0.835 85 D CB 0.012 40.883 40.800 0.119 0.000 0.966 85 D HN 0.247 nan 8.370 nan 0.000 0.476 86 I N 0.322 120.750 120.570 -0.237 0.000 2.163 86 I HA -0.199 3.971 4.170 0.000 0.000 0.240 86 I C 2.239 178.305 176.117 -0.085 0.000 1.081 86 I CA 0.668 61.861 61.300 -0.179 0.000 1.353 86 I CB -0.114 37.740 38.000 -0.244 0.000 1.054 86 I HN -0.038 nan 8.210 nan 0.000 0.407 87 L N 0.519 121.689 121.223 -0.088 0.000 2.265 87 L HA -0.174 4.166 4.340 0.000 0.000 0.215 87 L C 2.568 179.419 176.870 -0.031 0.000 1.117 87 L CA 1.397 56.208 54.840 -0.049 0.000 0.782 87 L CB -0.619 41.410 42.059 -0.050 0.000 0.914 87 L HN 0.390 nan 8.230 nan 0.000 0.441 88 S N -1.839 113.840 115.700 -0.034 0.000 2.522 88 S HA 0.039 4.509 4.470 0.000 0.000 0.227 88 S C 0.794 175.376 174.600 -0.030 0.000 0.986 88 S CA 0.097 58.284 58.200 -0.022 0.000 0.929 88 S CB 0.058 63.251 63.200 -0.012 0.000 0.769 88 S HN 0.111 nan 8.310 nan 0.000 0.529 89 K N 1.302 121.675 120.400 -0.045 0.000 2.208 89 K HA 0.387 4.707 4.320 0.000 0.000 0.247 89 K C 0.589 177.168 176.600 -0.035 0.000 0.953 89 K CA -0.754 55.487 56.287 -0.077 0.000 0.837 89 K CB 1.403 33.807 32.500 -0.160 0.000 1.131 89 K HN 0.041 nan 8.250 nan 0.000 0.431 90 K N 0.794 121.187 120.400 -0.012 0.000 2.103 90 K HA -0.106 4.214 4.320 0.000 0.000 0.207 90 K C -0.025 176.714 176.600 0.231 0.000 1.048 90 K CA 1.494 57.851 56.287 0.116 0.000 0.930 90 K CB 0.103 32.723 32.500 0.200 0.000 0.716 90 K HN 0.500 nan 8.250 nan 0.000 0.444 91 F N -3.682 116.290 119.950 0.037 0.000 2.773 91 F HA 0.558 5.085 4.527 0.000 0.000 0.314 91 F C -1.408 174.431 175.800 0.065 0.000 1.160 91 F CA -1.408 56.623 58.000 0.053 0.000 0.920 91 F CB 1.096 40.119 39.000 0.040 0.000 1.323 91 F HN -0.364 nan 8.300 nan 0.000 0.457 92 V N 0.218 120.205 119.914 0.120 0.000 3.102 92 V HA 0.745 4.865 4.120 0.000 0.000 0.312 92 V C -0.967 175.269 176.094 0.237 0.000 1.135 92 V CA -0.537 61.787 62.300 0.040 0.000 1.022 92 V CB 2.683 34.538 31.823 0.053 0.000 1.056 92 V HN 0.982 nan 8.190 nan 0.000 0.436 93 T N 4.102 118.797 114.554 0.234 0.000 2.786 93 T HA 0.497 4.847 4.350 0.000 0.000 0.283 93 T C -0.815 174.085 174.700 0.333 0.000 0.992 93 T CA -0.170 62.132 62.100 0.337 0.000 0.954 93 T CB 1.127 70.222 68.868 0.378 0.000 0.934 93 T HN 0.452 nan 8.240 nan 0.000 0.440 94 L N 3.561 124.950 121.223 0.277 0.000 2.276 94 L HA 0.490 4.830 4.340 0.000 0.000 0.286 94 L C 0.220 177.326 176.870 0.392 0.000 1.061 94 L CA -0.203 54.806 54.840 0.282 0.000 0.807 94 L CB 0.759 42.932 42.059 0.189 0.000 1.177 94 L HN 0.622 nan 8.230 nan 0.000 0.429 95 E N 3.953 124.387 120.200 0.390 0.000 2.174 95 E HA 0.155 4.505 4.350 0.000 0.000 0.282 95 E C -1.877 174.874 176.600 0.252 0.000 0.992 95 E CA -0.672 55.837 56.400 0.183 0.000 0.803 95 E CB 0.871 30.756 29.700 0.308 0.000 1.090 95 E HN 0.598 nan 8.360 nan 0.000 0.396 96 Y N 4.611 124.855 120.300 -0.092 0.000 2.376 96 Y HA 0.266 4.816 4.550 -0.000 0.000 0.326 96 Y C -1.289 174.529 175.900 -0.136 0.000 0.970 96 Y CA -0.963 57.111 58.100 -0.042 0.000 1.248 96 Y CB 1.038 39.432 38.460 -0.109 0.000 1.117 96 Y HN 0.550 nan 8.280 nan 0.000 0.476 97 Q N 4.692 124.396 119.800 -0.161 0.000 2.340 97 Q HA 0.642 4.982 4.340 0.000 0.000 0.268 97 Q C -0.876 174.815 176.000 -0.516 0.000 1.031 97 Q CA -0.535 55.065 55.803 -0.338 0.000 0.804 97 Q CB 1.799 30.408 28.738 -0.215 0.000 1.286 97 Q HN 0.830 nan 8.270 nan 0.000 0.448 98 T N -0.791 113.273 114.554 -0.817 0.000 2.693 98 T HA 0.347 4.697 4.350 0.000 0.000 0.278 98 T C 0.477 174.824 174.700 -0.589 0.000 0.994 98 T CA -0.624 60.998 62.100 -0.797 0.000 1.033 98 T CB 0.977 69.128 68.868 -1.195 0.000 1.342 98 T HN 0.613 nan 8.240 nan 0.000 0.538 99 E N -0.123 119.808 120.200 -0.448 0.000 2.347 99 E HA 0.077 4.427 4.350 0.000 0.000 0.196 99 E C 1.635 178.063 176.600 -0.287 0.000 1.008 99 E CA 0.961 57.185 56.400 -0.293 0.000 0.852 99 E CB -0.391 29.187 29.700 -0.203 0.000 0.783 99 E HN 0.701 nan 8.360 nan 0.000 0.505 100 I N -2.575 117.745 120.570 -0.416 0.000 4.070 100 I HA 0.219 4.389 4.170 0.000 0.000 0.328 100 I C 0.005 176.012 176.117 -0.184 0.000 1.298 100 I CA -0.471 60.670 61.300 -0.265 0.000 1.173 100 I CB 0.441 38.348 38.000 -0.155 0.000 1.051 100 I HN -0.161 nan 8.210 nan 0.000 0.409 101 F N -0.109 119.694 119.950 -0.246 0.000 2.713 101 F HA 0.640 5.167 4.527 0.000 0.000 0.311 101 F C -1.054 174.538 175.800 -0.345 0.000 1.141 101 F CA -1.220 56.609 58.000 -0.285 0.000 0.939 101 F CB 1.070 39.856 39.000 -0.356 0.000 1.325 101 F HN -0.089 nan 8.300 nan 0.000 0.453 102 Q N 2.781 122.576 119.800 -0.009 0.000 2.589 102 Q HA 0.618 4.958 4.340 0.000 0.000 0.245 102 Q C -1.898 173.923 176.000 -0.298 0.000 0.931 102 Q CA -0.622 55.080 55.803 -0.167 0.000 0.730 102 Q CB 2.097 30.760 28.738 -0.124 0.000 1.315 102 Q HN 0.951 nan 8.270 nan 0.000 0.469 103 V N 0.106 119.738 119.914 -0.471 0.000 3.046 103 V HA 0.747 4.867 4.120 0.000 0.000 0.316 103 V C -1.330 174.323 176.094 -0.735 0.000 1.104 103 V CA -0.603 61.375 62.300 -0.536 0.000 1.006 103 V CB 1.594 33.076 31.823 -0.567 0.000 1.058 103 V HN 0.564 nan 8.190 nan 0.000 0.440 104 Y N 0.360 120.516 120.300 -0.239 0.000 2.570 104 Y HA 0.899 5.449 4.550 0.000 0.000 0.345 104 Y C 0.215 176.118 175.900 0.005 0.000 1.014 104 Y CA -0.429 57.509 58.100 -0.269 0.000 1.063 104 Y CB 2.448 40.413 38.460 -0.823 0.000 1.272 104 Y HN 1.077 nan 8.280 nan 0.000 0.477 105 A N 1.297 124.329 122.820 0.353 0.000 2.402 105 A HA 0.539 4.859 4.320 0.000 0.000 0.291 105 A C -1.821 175.935 177.584 0.286 0.000 1.051 105 A CA -0.865 51.341 52.037 0.281 0.000 0.716 105 A CB 0.671 19.705 19.000 0.056 0.000 1.223 105 A HN 0.646 nan 8.150 nan 0.000 0.425 106 D N 2.365 122.925 120.400 0.266 0.000 2.325 106 D HA 0.517 5.157 4.640 0.000 0.000 0.251 106 D C -0.250 176.109 176.300 0.097 0.000 1.196 106 D CA 0.638 54.756 54.000 0.197 0.000 0.866 106 D CB 0.980 41.689 40.800 -0.150 0.000 1.101 106 D HN 0.447 nan 8.370 nan 0.000 0.476 107 L N 0.909 122.240 121.223 0.182 0.000 2.354 107 L HA 0.794 5.134 4.340 0.000 0.000 0.264 107 L C -0.191 176.837 176.870 0.264 0.000 1.008 107 L CA -1.231 53.692 54.840 0.139 0.000 0.819 107 L CB 1.972 43.994 42.059 -0.060 0.000 1.339 107 L HN 0.278 nan 8.230 nan 0.000 0.420 108 A N 1.946 124.937 122.820 0.286 0.000 2.356 108 A HA 0.611 4.931 4.320 0.000 0.000 0.310 108 A C -0.953 176.812 177.584 0.300 0.000 1.075 108 A CA -0.582 51.615 52.037 0.267 0.000 0.746 108 A CB 1.419 20.515 19.000 0.160 0.000 1.221 108 A HN 0.551 nan 8.150 nan 0.000 0.443 109 L N 2.479 123.836 121.223 0.224 0.000 2.601 109 L HA 0.312 4.652 4.340 0.000 0.000 0.277 109 L C 1.108 177.941 176.870 -0.062 0.000 1.219 109 L CA 1.433 56.247 54.840 -0.044 0.000 0.915 109 L CB 0.550 42.554 42.059 -0.092 0.000 1.160 109 L HN 0.874 nan 8.230 nan 0.000 0.494 110 A N 3.610 126.347 122.820 -0.139 0.000 1.993 110 A HA 0.303 4.623 4.320 0.000 0.000 0.207 110 A C -0.079 177.442 177.584 -0.105 0.000 1.224 110 A CA 0.851 52.838 52.037 -0.084 0.000 0.749 110 A CB -0.241 18.720 19.000 -0.064 0.000 0.884 110 A HN 0.873 nan 8.150 nan 0.000 0.467 111 D N -3.617 116.684 120.400 -0.165 0.000 2.685 111 D HA 0.455 5.095 4.640 0.000 0.000 0.236 111 D C -1.235 174.962 176.300 -0.172 0.000 1.233 111 D CA -0.381 53.538 54.000 -0.134 0.000 0.760 111 D CB 1.538 42.284 40.800 -0.091 0.000 1.410 111 D HN 0.396 nan 8.370 nan 0.000 0.439 112 V N 0.435 120.278 119.914 -0.118 0.000 2.851 112 V HA 0.791 4.911 4.120 0.000 0.000 0.307 112 V C -0.856 175.209 176.094 -0.048 0.000 1.129 112 V CA 0.092 62.334 62.300 -0.096 0.000 0.932 112 V CB 1.983 33.747 31.823 -0.099 0.000 1.024 112 V HN 1.048 nan 8.190 nan 0.000 0.426 113 T N 3.014 117.554 114.554 -0.023 0.000 2.943 113 T HA 0.670 5.020 4.350 0.000 0.000 0.284 113 T C -0.631 174.093 174.700 0.040 0.000 1.015 113 T CA -0.698 61.407 62.100 0.008 0.000 1.042 113 T CB 1.700 70.576 68.868 0.014 0.000 1.055 113 T HN 0.815 nan 8.240 nan 0.000 0.500 114 K N 1.600 122.043 120.400 0.072 0.000 2.601 114 K HA 0.487 4.807 4.320 0.000 0.000 0.249 114 K C -0.733 175.971 176.600 0.174 0.000 0.966 114 K CA -0.514 55.864 56.287 0.152 0.000 0.827 114 K CB 1.632 34.207 32.500 0.125 0.000 1.178 114 K HN 1.058 nan 8.250 nan 0.000 0.437 115 T N -0.165 114.519 114.554 0.218 0.000 2.693 115 T HA 0.491 4.841 4.350 0.000 0.000 0.278 115 T C -0.735 173.925 174.700 -0.066 0.000 0.994 115 T CA -0.852 61.287 62.100 0.064 0.000 1.033 115 T CB 1.547 70.401 68.868 -0.023 0.000 1.342 115 T HN 0.472 nan 8.240 nan 0.000 0.538 116 E N -0.486 119.528 120.200 -0.310 0.000 2.402 116 E HA 0.533 4.883 4.350 0.000 0.000 0.244 116 E C -0.646 175.522 176.600 -0.719 0.000 0.945 116 E CA -0.911 55.033 56.400 -0.760 0.000 0.774 116 E CB 1.183 30.715 29.700 -0.281 0.000 1.296 116 E HN 0.969 nan 8.360 nan 0.000 0.414 117 G N 2.972 111.174 108.800 -0.996 0.000 4.973 117 G HA2 0.120 4.080 3.960 0.000 0.000 0.211 117 G HA3 0.120 4.080 3.960 0.000 0.000 0.211 117 G C -0.679 173.949 174.900 -0.453 0.000 0.784 117 G CA -0.442 44.348 45.100 -0.516 0.000 0.657 117 G HN 0.324 nan 8.290 nan 0.000 0.480 118 Y N 0.624 120.805 120.300 -0.199 0.000 2.497 118 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 118 Y C 1.506 177.308 175.900 -0.165 0.000 1.199 118 Y CA 0.376 58.332 58.100 -0.240 0.000 1.425 118 Y CB 1.063 39.336 38.460 -0.311 0.000 1.291 118 Y HN 0.291 nan 8.280 nan 0.000 0.562 119 G N 1.729 110.538 108.800 0.015 0.000 2.531 119 G HA2 0.287 4.247 3.960 0.000 0.000 0.281 119 G HA3 0.287 4.247 3.960 0.000 0.000 0.281 119 G C -0.958 173.926 174.900 -0.026 0.000 1.382 119 G CA -1.115 43.971 45.100 -0.023 0.000 1.045 119 G HN 0.543 nan 8.290 nan 0.000 0.533 120 K N 0.513 120.896 120.400 -0.030 0.000 2.484 120 K HA 0.002 4.322 4.320 0.000 0.000 0.280 120 K C 0.180 176.749 176.600 -0.052 0.000 1.013 120 K CA 0.972 57.242 56.287 -0.028 0.000 1.029 120 K CB 0.041 32.535 32.500 -0.010 0.000 0.902 120 K HN 0.619 nan 8.250 nan 0.000 0.481 121 N N 1.390 120.055 118.700 -0.058 0.000 2.782 121 N HA -0.215 4.525 4.740 0.000 0.000 0.251 121 N C 0.324 175.727 175.510 -0.178 0.000 1.101 121 N CA 0.337 53.337 53.050 -0.083 0.000 0.764 121 N CB -1.330 37.129 38.487 -0.047 0.000 1.122 121 N HN 0.966 nan 8.380 nan 0.000 0.561 122 G N -0.514 108.143 108.800 -0.238 0.000 2.221 122 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 122 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 122 G C 0.288 174.799 174.900 -0.648 0.000 1.041 122 G CA 0.589 45.353 45.100 -0.561 0.000 0.807 122 G HN 1.121 nan 8.290 nan 0.000 0.502 123 T N -1.768 112.608 114.554 -0.298 0.000 2.926 123 T HA 0.552 4.902 4.350 0.000 0.000 0.307 123 T C 0.305 174.899 174.700 -0.177 0.000 1.059 123 T CA -0.283 61.688 62.100 -0.216 0.000 1.122 123 T CB 1.151 69.898 68.868 -0.202 0.000 0.972 123 T HN 0.288 nan 8.240 nan 0.000 0.545 124 F N 1.132 121.024 119.950 -0.097 0.000 2.379 124 F HA 0.516 5.043 4.527 0.000 0.000 0.332 124 F C 1.069 176.835 175.800 -0.056 0.000 1.096 124 F CA -0.473 57.529 58.000 0.003 0.000 1.105 124 F CB 1.909 40.908 39.000 0.000 0.000 1.189 124 F HN 0.630 nan 8.300 nan 0.000 0.515 125 S N 2.761 118.558 115.700 0.161 0.000 2.620 125 S HA 0.394 4.864 4.470 0.000 0.000 0.244 125 S C -0.854 173.811 174.600 0.108 0.000 1.192 125 S CA -0.614 57.635 58.200 0.083 0.000 1.148 125 S CB -0.078 63.126 63.200 0.006 0.000 1.106 125 S HN 0.542 nan 8.310 nan 0.000 0.474 126 E N 1.953 122.228 120.200 0.126 0.000 2.412 126 E HA 0.597 4.947 4.350 0.000 0.000 0.255 126 E C -1.030 175.608 176.600 0.064 0.000 0.933 126 E CA -1.003 55.456 56.400 0.099 0.000 0.823 126 E CB 0.843 30.610 29.700 0.112 0.000 1.352 126 E HN 0.260 nan 8.360 nan 0.000 0.406 127 K N 0.647 121.064 120.400 0.028 0.000 2.345 127 K HA 0.580 4.900 4.320 0.000 0.000 0.255 127 K C -1.034 175.537 176.600 -0.049 0.000 0.934 127 K CA -0.412 55.873 56.287 -0.003 0.000 0.801 127 K CB 1.330 33.822 32.500 -0.014 0.000 1.137 127 K HN 0.459 nan 8.250 nan 0.000 0.424 128 I N 2.162 122.677 120.570 -0.092 0.000 2.466 128 I HA 0.475 4.645 4.170 0.000 0.000 0.289 128 I C -1.128 174.824 176.117 -0.275 0.000 1.026 128 I CA -0.182 60.989 61.300 -0.215 0.000 1.078 128 I CB 1.851 39.718 38.000 -0.222 0.000 1.249 128 I HN 0.522 nan 8.210 nan 0.000 0.429 129 T N 6.748 121.086 114.554 -0.360 0.000 2.856 129 T HA 0.580 4.930 4.350 0.000 0.000 0.283 129 T C -0.912 173.543 174.700 -0.408 0.000 1.008 129 T CA -0.277 61.663 62.100 -0.267 0.000 0.997 129 T CB 1.086 69.863 68.868 -0.151 0.000 0.992 129 T HN 0.221 nan 8.240 nan 0.000 0.454 130 F N 1.108 121.043 119.950 -0.025 0.000 2.532 130 F HA 0.405 4.932 4.527 -0.000 0.000 0.321 130 F C 0.388 176.174 175.800 -0.023 0.000 1.089 130 F CA -1.080 56.922 58.000 0.003 0.000 0.926 130 F CB 1.563 40.596 39.000 0.055 0.000 1.168 130 F HN 0.401 nan 8.300 nan 0.000 0.459 131 D N 2.989 123.501 120.400 0.187 0.000 2.210 131 D HA 0.294 4.934 4.640 0.000 0.000 0.249 131 D C -0.035 176.316 176.300 0.085 0.000 1.062 131 D CA -0.105 53.950 54.000 0.091 0.000 0.891 131 D CB 1.648 42.484 40.800 0.059 0.000 1.186 131 D HN 0.117 nan 8.370 nan 0.000 0.432 132 I N 3.074 123.655 120.570 0.019 0.000 2.441 132 I HA 0.117 4.287 4.170 0.000 0.000 0.287 132 I C 1.420 177.517 176.117 -0.033 0.000 1.049 132 I CA 0.078 61.361 61.300 -0.029 0.000 1.381 132 I CB 0.897 38.856 38.000 -0.068 0.000 1.409 132 I HN 0.369 nan 8.210 nan 0.000 0.523 133 I N 3.350 123.879 120.570 -0.067 0.000 3.345 133 I HA 0.054 4.224 4.170 0.000 0.000 0.258 133 I C 0.440 176.444 176.117 -0.187 0.000 1.134 133 I CA 0.723 61.952 61.300 -0.119 0.000 1.457 133 I CB 0.301 38.196 38.000 -0.177 0.000 1.425 133 I HN 0.480 nan 8.210 nan 0.000 0.461 134 T N 2.709 117.099 114.554 -0.274 0.000 3.038 134 T HA 0.214 4.564 4.350 0.000 0.000 0.344 134 T C -0.601 173.943 174.700 -0.259 0.000 1.054 134 T CA -0.506 61.255 62.100 -0.564 0.000 1.092 134 T CB 1.020 69.329 68.868 -0.931 0.000 1.031 134 T HN 0.009 nan 8.240 nan 0.000 0.482 135 K N 2.835 123.182 120.400 -0.088 0.000 2.234 135 K HA 0.349 4.669 4.320 0.000 0.000 0.277 135 K C -0.810 175.894 176.600 0.173 0.000 1.038 135 K CA -0.538 55.660 56.287 -0.147 0.000 0.888 135 K CB 0.672 32.915 32.500 -0.428 0.000 1.091 135 K HN 0.757 nan 8.250 nan 0.000 0.467 136 W N 4.020 125.446 121.300 0.209 0.000 3.195 136 W HA -0.266 4.394 4.660 0.000 0.000 0.448 136 W C -0.826 175.903 176.519 0.350 0.000 1.818 136 W CA -0.354 57.088 57.345 0.161 0.000 0.487 136 W CB -1.329 28.180 29.460 0.082 0.000 2.865 136 W HN 0.625 nan 8.180 nan 0.000 0.474 137 Y N 0.563 121.128 120.300 0.442 0.000 2.609 137 Y HA 0.928 5.478 4.550 0.000 0.000 0.342 137 Y C -0.198 175.822 175.900 0.200 0.000 1.058 137 Y CA -0.789 57.495 58.100 0.307 0.000 1.055 137 Y CB 1.779 40.344 38.460 0.176 0.000 1.292 137 Y HN 0.146 nan 8.280 nan 0.000 0.476 138 T N -1.665 113.023 114.554 0.224 0.000 2.883 138 T HA 0.576 4.926 4.350 0.000 0.000 0.301 138 T C -1.862 172.887 174.700 0.082 0.000 1.158 138 T CA -0.858 61.325 62.100 0.137 0.000 1.007 138 T CB 1.457 70.420 68.868 0.157 0.000 1.186 138 T HN 0.605 nan 8.240 nan 0.000 0.499 139 Y N 0.436 120.890 120.300 0.257 0.000 2.342 139 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 139 Y C 0.592 176.579 175.900 0.144 0.000 1.067 139 Y CA -0.877 57.341 58.100 0.197 0.000 1.128 139 Y CB 1.599 40.138 38.460 0.132 0.000 1.200 139 Y HN 0.814 nan 8.280 nan 0.000 0.464 140 E N 3.026 123.407 120.200 0.302 0.000 2.199 140 E HA 0.307 4.657 4.350 0.000 0.000 0.265 140 E C -1.327 175.336 176.600 0.105 0.000 0.882 140 E CA -0.718 55.785 56.400 0.172 0.000 0.759 140 E CB 0.849 30.642 29.700 0.157 0.000 1.148 140 E HN 0.685 nan 8.360 nan 0.000 0.412 141 N N 5.182 123.906 118.700 0.039 0.000 2.425 141 N HA 0.361 5.101 4.740 0.000 0.000 0.268 141 N C -0.871 174.567 175.510 -0.121 0.000 0.991 141 N CA -0.238 52.796 53.050 -0.026 0.000 0.931 141 N CB 1.245 39.718 38.487 -0.025 0.000 1.130 141 N HN 0.400 nan 8.380 nan 0.000 0.493 142 L N 1.373 122.455 121.223 -0.234 0.000 2.401 142 L HA 0.491 4.831 4.340 0.000 0.000 0.266 142 L C -0.210 176.223 176.870 -0.729 0.000 0.991 142 L CA -0.701 53.841 54.840 -0.496 0.000 0.818 142 L CB 2.351 44.003 42.059 -0.679 0.000 1.321 142 L HN 0.304 nan 8.230 nan 0.000 0.413 143 T N 1.699 115.790 114.554 -0.771 0.000 2.807 143 T HA 0.665 5.015 4.350 0.000 0.000 0.279 143 T C -0.874 173.341 174.700 -0.808 0.000 0.993 143 T CA -0.343 61.367 62.100 -0.651 0.000 0.970 143 T CB 0.955 69.647 68.868 -0.293 0.000 0.950 143 T HN 0.117 nan 8.240 nan 0.000 0.441 144 F N 1.627 121.513 119.950 -0.105 0.000 2.467 144 F HA 0.479 5.006 4.527 0.000 0.000 0.336 144 F C 0.451 176.218 175.800 -0.055 0.000 1.123 144 F CA -1.084 56.852 58.000 -0.108 0.000 0.964 144 F CB 1.406 40.298 39.000 -0.180 0.000 1.136 144 F HN 0.395 nan 8.300 nan 0.000 0.447 145 D N 1.984 122.441 120.400 0.095 0.000 2.649 145 D HA 0.149 4.789 4.640 0.000 0.000 0.249 145 D C -0.814 175.510 176.300 0.041 0.000 1.112 145 D CA -0.780 53.246 54.000 0.044 0.000 0.850 145 D CB 2.556 43.353 40.800 -0.005 0.000 1.399 145 D HN 0.299 nan 8.370 nan 0.000 0.503 146 K N 3.319 123.740 120.400 0.036 0.000 2.220 146 K HA 0.209 4.529 4.320 0.000 0.000 0.283 146 K C -0.596 176.010 176.600 0.010 0.000 1.098 146 K CA -0.232 56.069 56.287 0.023 0.000 0.928 146 K CB -0.153 32.363 32.500 0.027 0.000 1.214 146 K HN 0.309 nan 8.250 nan 0.000 0.442 147 I N 3.526 124.098 120.570 0.003 0.000 2.377 147 I HA 0.304 4.474 4.170 0.000 0.000 0.293 147 I C 0.169 176.284 176.117 -0.005 0.000 0.987 147 I CA -0.668 60.628 61.300 -0.006 0.000 1.185 147 I CB 1.490 39.480 38.000 -0.017 0.000 1.341 147 I HN 0.493 nan 8.210 nan 0.000 0.455 148 Q N 3.822 123.620 119.800 -0.004 0.000 2.274 148 Q HA 0.377 4.717 4.340 0.000 0.000 0.260 148 Q C -0.539 175.460 176.000 -0.003 0.000 0.974 148 Q CA -0.935 54.870 55.803 0.004 0.000 0.876 148 Q CB 2.408 31.154 28.738 0.013 0.000 1.297 148 Q HN 0.448 nan 8.270 nan 0.000 0.446 149 N N 0.230 118.934 118.700 0.007 0.000 2.482 149 N HA 0.172 4.912 4.740 0.000 0.000 0.260 149 N C 0.131 175.665 175.510 0.041 0.000 1.236 149 N CA 0.253 53.299 53.050 -0.007 0.000 0.938 149 N CB 0.706 39.223 38.487 0.051 0.000 1.128 149 N HN 0.680 nan 8.380 nan 0.000 0.448 150 G N 0.614 109.438 108.800 0.039 0.000 2.588 150 G HA2 0.181 4.141 3.960 0.000 0.000 0.278 150 G HA3 0.181 4.141 3.960 0.000 0.000 0.278 150 G C -0.032 174.965 174.900 0.162 0.000 1.307 150 G CA -0.330 44.818 45.100 0.079 0.000 1.016 150 G HN 0.328 nan 8.290 nan 0.000 0.503 151 K N -0.768 119.704 120.400 0.120 0.000 2.098 151 K HA 0.339 4.659 4.320 0.000 0.000 0.257 151 K C -0.382 176.287 176.600 0.115 0.000 0.999 151 K CA -0.583 55.767 56.287 0.105 0.000 0.924 151 K CB 2.032 34.563 32.500 0.052 0.000 1.028 151 K HN 0.123 nan 8.250 nan 0.000 0.466 152 V N 3.820 123.758 119.914 0.041 0.000 2.389 152 V HA 0.231 4.351 4.120 0.000 0.000 0.264 152 V C 0.295 176.382 176.094 -0.011 0.000 1.049 152 V CA -0.363 61.928 62.300 -0.014 0.000 0.932 152 V CB 0.015 31.747 31.823 -0.153 0.000 1.011 152 V HN 0.490 nan 8.190 nan 0.000 0.475 153 I N 4.567 125.139 120.570 0.003 0.000 2.382 153 I HA 0.507 4.677 4.170 0.000 0.000 0.285 153 I C 0.733 176.842 176.117 -0.014 0.000 1.007 153 I CA -0.591 60.708 61.300 -0.003 0.000 1.142 153 I CB 1.599 39.604 38.000 0.009 0.000 1.289 153 I HN 0.626 nan 8.210 nan 0.000 0.453 154 A N 4.735 127.544 122.820 -0.018 0.000 2.545 154 A HA 0.448 4.768 4.320 0.000 0.000 0.253 154 A C 1.278 178.856 177.584 -0.010 0.000 1.074 154 A CA 0.961 52.986 52.037 -0.018 0.000 0.760 154 A CB -0.429 18.562 19.000 -0.015 0.000 1.005 154 A HN 1.241 nan 8.150 nan 0.000 0.506 155 G N 1.515 110.309 108.800 -0.010 0.000 2.238 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 155 G C 0.759 175.661 174.900 0.004 0.000 0.996 155 G CA 0.625 45.725 45.100 0.001 0.000 0.632 155 G HN 0.607 nan 8.290 nan 0.000 0.503 156 M N 0.143 119.741 119.600 -0.004 0.000 3.049 156 M HA 0.254 4.734 4.480 0.000 0.000 0.234 156 M C 1.095 177.387 176.300 -0.014 0.000 1.632 156 M CA 0.555 55.855 55.300 -0.001 0.000 1.259 156 M CB 0.228 32.830 32.600 0.004 0.000 1.199 156 M HN 0.094 nan 8.290 nan 0.000 0.580 157 S N 2.036 117.719 115.700 -0.028 0.000 2.579 157 S HA 0.106 4.576 4.470 0.000 0.000 0.275 157 S C 0.021 174.506 174.600 -0.191 0.000 1.345 157 S CA -0.255 57.912 58.200 -0.055 0.000 1.031 157 S CB 0.686 63.886 63.200 -0.001 0.000 0.892 157 S HN 0.141 nan 8.310 nan 0.000 0.529 158 K N 2.342 122.529 120.400 -0.355 0.000 2.315 158 K HA 0.449 4.769 4.320 0.000 0.000 0.291 158 K C -0.841 175.470 176.600 -0.482 0.000 1.074 158 K CA 0.100 55.930 56.287 -0.761 0.000 0.936 158 K CB -0.064 31.666 32.500 -1.284 0.000 1.049 158 K HN 0.577 nan 8.250 nan 0.000 0.471 159 I N 3.672 123.970 120.570 -0.454 0.000 2.828 159 I HA 0.142 4.312 4.170 0.000 0.000 0.295 159 I C -1.552 174.393 176.117 -0.287 0.000 1.459 159 I CA -0.874 60.246 61.300 -0.299 0.000 1.015 159 I CB 1.427 39.337 38.000 -0.151 0.000 1.345 159 I HN 0.542 nan 8.210 nan 0.000 0.449 160 Y N 5.757 126.070 120.300 0.021 0.000 2.736 160 Y HA 0.504 5.054 4.550 -0.000 0.000 0.339 160 Y C 0.924 176.817 175.900 -0.011 0.000 1.301 160 Y CA -0.292 57.819 58.100 0.017 0.000 1.676 160 Y CB 0.435 38.901 38.460 0.010 0.000 1.725 160 Y HN 0.504 nan 8.280 nan 0.000 0.466 161 G N -0.302 108.536 108.800 0.063 0.000 2.531 161 G HA2 0.624 4.584 3.960 0.000 0.000 0.313 161 G HA3 0.624 4.584 3.960 0.000 0.000 0.313 161 G C 0.333 175.247 174.900 0.024 0.000 1.238 161 G CA -0.071 45.047 45.100 0.031 0.000 0.994 161 G HN 0.847 nan 8.290 nan 0.000 0.493 162 G N -1.179 107.628 108.800 0.011 0.000 2.484 162 G HA2 0.173 4.133 3.960 0.000 0.000 0.225 162 G HA3 0.173 4.133 3.960 0.000 0.000 0.225 162 G C 0.432 175.336 174.900 0.007 0.000 1.250 162 G CA 0.648 45.751 45.100 0.006 0.000 0.926 162 G HN 1.949 nan 8.290 nan 0.000 0.581 163 T N -0.437 114.119 114.554 0.003 0.000 2.918 163 T HA 0.690 5.040 4.350 0.000 0.000 0.302 163 T C 0.888 175.589 174.700 0.002 0.000 1.045 163 T CA 0.859 62.960 62.100 0.001 0.000 1.114 163 T CB 1.304 70.171 68.868 -0.002 0.000 0.965 163 T HN 2.297 nan 8.240 nan 0.000 0.540 164 A N 4.091 126.910 122.820 -0.001 0.000 2.565 164 A HA 0.387 4.707 4.320 0.000 0.000 0.237 164 A C -0.487 177.090 177.584 -0.010 0.000 1.053 164 A CA -1.036 50.998 52.037 -0.005 0.000 0.755 164 A CB -0.567 18.428 19.000 -0.008 0.000 0.980 164 A HN 0.867 nan 8.150 nan 0.000 0.506 165 P HA 0.331 nan 4.420 nan 0.000 0.243 165 P C 0.455 177.750 177.300 -0.007 0.000 1.672 165 P CA 0.740 63.825 63.100 -0.026 0.000 1.000 165 P CB -0.460 31.209 31.700 -0.051 0.000 1.562 166 G N 1.356 110.171 108.800 0.025 0.000 2.731 166 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 166 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 166 G C -0.866 174.107 174.900 0.122 0.000 1.395 166 G CA -0.441 44.708 45.100 0.081 0.000 0.870 166 G HN 0.800 nan 8.290 nan 0.000 0.591 167 N N -1.093 117.669 118.700 0.104 0.000 2.927 167 N HA 0.827 5.567 4.740 0.000 0.000 0.248 167 N C -0.662 174.812 175.510 -0.060 0.000 1.443 167 N CA -0.583 52.477 53.050 0.017 0.000 0.870 167 N CB 1.341 39.794 38.487 -0.057 0.000 1.444 167 N HN 1.652 nan 8.380 nan 0.000 0.519 168 Y N -2.317 117.893 120.300 -0.151 0.000 2.669 168 Y HA 0.771 5.321 4.550 -0.000 0.000 0.335 168 Y C -1.186 174.605 175.900 -0.182 0.000 1.116 168 Y CA -1.042 56.913 58.100 -0.242 0.000 1.081 168 Y CB 1.454 39.635 38.460 -0.464 0.000 1.297 168 Y HN 0.643 nan 8.280 nan 0.000 0.484 169 K N 0.240 120.683 120.400 0.072 0.000 2.482 169 K HA 0.444 4.764 4.320 0.000 0.000 0.257 169 K C -2.178 174.451 176.600 0.049 0.000 0.969 169 K CA -0.989 55.307 56.287 0.016 0.000 0.842 169 K CB 2.263 34.783 32.500 0.032 0.000 1.359 169 K HN 0.643 nan 8.250 nan 0.000 0.441 170 Y N 1.804 122.220 120.300 0.194 0.000 2.404 170 Y HA 0.389 4.939 4.550 0.000 0.000 0.344 170 Y C -0.115 175.822 175.900 0.063 0.000 0.970 170 Y CA -0.442 57.736 58.100 0.130 0.000 1.180 170 Y CB 0.410 38.933 38.460 0.106 0.000 1.138 170 Y HN 0.212 nan 8.280 nan 0.000 0.510 171 I N 4.144 124.808 120.570 0.156 0.000 2.439 171 I HA 0.254 4.424 4.170 0.000 0.000 0.285 171 I C -0.478 175.675 176.117 0.061 0.000 1.021 171 I CA -1.150 60.204 61.300 0.090 0.000 1.091 171 I CB 1.395 39.430 38.000 0.059 0.000 1.242 171 I HN 0.399 nan 8.210 nan 0.000 0.439 172 K N 4.829 125.258 120.400 0.049 0.000 2.441 172 K HA -0.013 4.307 4.320 0.000 0.000 0.273 172 K C 1.250 177.858 176.600 0.014 0.000 1.090 172 K CA 1.131 57.434 56.287 0.026 0.000 1.158 172 K CB -0.038 32.473 32.500 0.017 0.000 0.847 172 K HN 1.052 nan 8.250 nan 0.000 0.483 173 G N 2.118 110.919 108.800 0.003 0.000 2.189 173 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 173 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 173 G C 0.778 175.674 174.900 -0.006 0.000 0.975 173 G CA 1.187 46.284 45.100 -0.005 0.000 0.644 173 G HN 0.724 nan 8.290 nan 0.000 0.537 174 T N -4.026 110.527 114.554 -0.001 0.000 3.010 174 T HA 0.414 4.764 4.350 0.000 0.000 0.253 174 T C 1.959 176.657 174.700 -0.003 0.000 0.939 174 T CA 1.564 63.664 62.100 -0.001 0.000 0.910 174 T CB 0.007 68.879 68.868 0.007 0.000 1.226 174 T HN 1.616 nan 8.240 nan 0.000 0.508 175 S N 1.814 117.518 115.700 0.008 0.000 1.803 175 S HA -0.277 4.193 4.470 0.000 0.000 0.531 175 S C 0.493 175.109 174.600 0.028 0.000 0.919 175 S CA 1.937 60.150 58.200 0.021 0.000 3.338 175 S CB -1.572 61.623 63.200 -0.009 0.000 2.326 175 S HN 1.270 nan 8.310 nan 0.000 0.574 176 Y N 0.479 120.696 120.300 -0.139 0.000 2.433 176 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 176 Y C -0.537 175.199 175.900 -0.274 0.000 1.026 176 Y CA -0.356 57.580 58.100 -0.273 0.000 1.037 176 Y CB 1.458 39.615 38.460 -0.504 0.000 1.245 176 Y HN 0.570 nan 8.280 nan 0.000 0.443 177 T N 0.224 114.767 114.554 -0.019 0.000 2.924 177 T HA 0.522 4.872 4.350 0.000 0.000 0.291 177 T C -1.405 173.252 174.700 -0.071 0.000 1.045 177 T CA -0.821 61.251 62.100 -0.046 0.000 1.015 177 T CB 1.414 70.282 68.868 -0.001 0.000 1.103 177 T HN 0.591 nan 8.240 nan 0.000 0.496 178 Y N 2.039 122.383 120.300 0.073 0.000 2.327 178 Y HA 0.274 4.824 4.550 0.000 0.000 0.336 178 Y C 1.486 177.378 175.900 -0.013 0.000 1.035 178 Y CA -0.982 57.138 58.100 0.033 0.000 1.165 178 Y CB 0.541 38.990 38.460 -0.019 0.000 1.181 178 Y HN 0.856 nan 8.280 nan 0.000 0.494 179 Y N 1.531 121.888 120.300 0.094 0.000 2.165 179 Y HA 0.143 4.693 4.550 0.000 0.000 0.286 179 Y C 1.038 176.973 175.900 0.059 0.000 1.155 179 Y CA 1.012 59.142 58.100 0.049 0.000 1.164 179 Y CB -0.343 38.128 38.460 0.019 0.000 0.978 179 Y HN 0.571 nan 8.280 nan 0.000 0.513 180 G N -0.716 107.429 108.800 -1.091 0.000 2.474 180 G HA2 0.386 4.346 3.960 0.000 0.000 0.234 180 G HA3 0.386 4.346 3.960 0.000 0.000 0.234 180 G C -1.730 172.716 174.900 -0.756 0.000 1.204 180 G CA -0.703 43.875 45.100 -0.870 0.000 0.939 180 G HN 0.140 nan 8.290 nan 0.000 0.491 181 E N -0.053 119.849 120.200 -0.496 0.000 2.343 181 E HA 0.550 4.900 4.350 0.000 0.000 0.270 181 E C -0.903 175.645 176.600 -0.087 0.000 0.895 181 E CA -0.697 55.561 56.400 -0.237 0.000 0.767 181 E CB 2.208 31.820 29.700 -0.148 0.000 1.248 181 E HN 0.286 nan 8.360 nan 0.000 0.440 182 S N 1.533 117.239 115.700 0.010 0.000 2.531 182 S HA 0.025 4.495 4.470 0.000 0.000 0.279 182 S C 0.070 174.687 174.600 0.030 0.000 1.305 182 S CA 0.075 58.317 58.200 0.070 0.000 1.058 182 S CB 0.142 63.386 63.200 0.072 0.000 0.899 182 S HN 0.703 nan 8.310 nan 0.000 0.493 183 D N 1.125 121.548 120.400 0.039 0.000 2.705 183 D HA -0.176 4.464 4.640 0.000 0.000 0.240 183 D C 0.333 176.637 176.300 0.007 0.000 1.137 183 D CA 0.201 54.215 54.000 0.023 0.000 0.677 183 D CB -1.176 39.636 40.800 0.020 0.000 1.049 183 D HN 0.509 nan 8.370 nan 0.000 0.427 184 I N 0.467 121.037 120.570 -0.001 0.000 2.454 184 I HA -0.171 3.999 4.170 0.000 0.000 0.254 184 I C 1.829 177.944 176.117 -0.004 0.000 1.156 184 I CA 1.625 62.914 61.300 -0.018 0.000 1.433 184 I CB -0.093 37.886 38.000 -0.035 0.000 1.082 184 I HN 0.246 nan 8.210 nan 0.000 0.432 185 D N 0.360 120.763 120.400 0.004 0.000 2.265 185 D HA -0.243 4.397 4.640 0.000 0.000 0.208 185 D C 2.326 178.630 176.300 0.007 0.000 0.977 185 D CA 1.081 55.083 54.000 0.003 0.000 0.871 185 D CB -0.112 40.687 40.800 -0.001 0.000 0.925 185 D HN 0.476 nan 8.370 nan 0.000 0.485 186 R N 0.155 120.663 120.500 0.013 0.000 2.159 186 R HA -0.123 4.217 4.340 0.000 0.000 0.237 186 R C 1.827 178.158 176.300 0.051 0.000 1.131 186 R CA 1.096 57.212 56.100 0.027 0.000 0.982 186 R CB -0.707 29.609 30.300 0.026 0.000 0.868 186 R HN 0.269 nan 8.270 nan 0.000 0.453 187 L N 1.657 122.904 121.223 0.040 0.000 2.478 187 L HA 0.027 4.367 4.340 0.000 0.000 0.223 187 L C 1.547 178.475 176.870 0.096 0.000 1.140 187 L CA 0.988 55.859 54.840 0.051 0.000 0.842 187 L CB -0.045 42.021 42.059 0.013 0.000 0.953 187 L HN 0.363 nan 8.230 nan 0.000 0.452 188 S N -1.386 114.362 115.700 0.081 0.000 2.602 188 S HA 0.315 4.785 4.470 0.000 0.000 0.240 188 S C 0.472 175.063 174.600 -0.016 0.000 0.992 188 S CA -0.702 57.545 58.200 0.079 0.000 0.971 188 S CB 0.263 63.476 63.200 0.023 0.000 0.855 188 S HN 0.239 nan 8.310 nan 0.000 0.481 189 R N 0.065 120.576 120.500 0.018 0.000 2.771 189 R HA 0.387 4.727 4.340 0.000 0.000 0.274 189 R C -1.995 174.285 176.300 -0.034 0.000 0.987 189 R CA -0.607 55.406 56.100 -0.146 0.000 0.908 189 R CB 1.166 31.422 30.300 -0.073 0.000 1.213 189 R HN 0.389 nan 8.270 nan 0.000 0.468 190 W N 3.297 124.292 121.300 -0.509 0.000 2.314 190 W HA 0.220 4.880 4.660 0.000 0.000 0.310 190 W C -0.816 175.642 176.519 -0.102 0.000 1.075 190 W CA -1.244 55.959 57.345 -0.236 0.000 1.253 190 W CB 0.825 29.993 29.460 -0.485 0.000 1.238 190 W HN 0.465 nan 8.180 nan 0.000 0.440 191 D N 6.074 126.636 120.400 0.269 0.000 2.411 191 D HA 0.216 4.856 4.640 0.000 0.000 0.225 191 D C -0.306 175.964 176.300 -0.050 0.000 1.156 191 D CA -0.136 53.897 54.000 0.056 0.000 0.874 191 D CB 0.057 40.913 40.800 0.093 0.000 1.034 191 D HN 0.288 nan 8.370 nan 0.000 0.502 192 I N 4.691 125.070 120.570 -0.318 0.000 2.347 192 I HA 0.130 4.300 4.170 0.000 0.000 0.294 192 I C 1.380 177.409 176.117 -0.146 0.000 1.090 192 I CA -0.151 60.895 61.300 -0.424 0.000 1.314 192 I CB 0.776 38.356 38.000 -0.699 0.000 1.423 192 I HN 0.253 nan 8.210 nan 0.000 0.503 193 K N 4.092 124.471 120.400 -0.035 0.000 2.380 193 K HA 0.294 4.614 4.320 0.000 0.000 0.198 193 K C 0.221 176.835 176.600 0.023 0.000 1.070 193 K CA 0.093 56.384 56.287 0.007 0.000 1.040 193 K CB 0.838 33.364 32.500 0.044 0.000 0.903 193 K HN 0.464 nan 8.250 nan 0.000 0.549 194 E N 0.963 121.190 120.200 0.046 0.000 2.339 194 E HA 0.224 4.574 4.350 0.000 0.000 0.262 194 E C -1.204 175.426 176.600 0.050 0.000 0.934 194 E CA -0.545 55.895 56.400 0.066 0.000 0.802 194 E CB 1.866 31.640 29.700 0.123 0.000 1.275 194 E HN -0.025 nan 8.360 nan 0.000 0.427 195 E N 1.277 121.497 120.200 0.033 0.000 2.354 195 E HA 0.239 4.589 4.350 0.000 0.000 0.269 195 E C -0.489 176.130 176.600 0.031 0.000 1.036 195 E CA -0.290 56.107 56.400 -0.005 0.000 0.876 195 E CB 0.847 30.509 29.700 -0.064 0.000 1.009 195 E HN 0.316 nan 8.360 nan 0.000 0.416 196 I N 1.773 122.366 120.570 0.038 0.000 2.647 196 I HA 0.184 4.354 4.170 0.000 0.000 0.295 196 I C -0.701 175.455 176.117 0.065 0.000 1.078 196 I CA -0.537 60.849 61.300 0.142 0.000 1.048 196 I CB 1.164 39.406 38.000 0.403 0.000 1.239 196 I HN 0.546 nan 8.210 nan 0.000 0.421 197 F N 3.691 123.729 119.950 0.147 0.000 2.187 197 F HA 0.053 4.580 4.527 0.000 0.000 0.295 197 F C 1.443 177.286 175.800 0.071 0.000 1.091 197 F CA 1.489 59.529 58.000 0.068 0.000 1.308 197 F CB -0.022 38.970 39.000 -0.014 0.000 1.030 197 F HN 0.820 nan 8.300 nan 0.000 0.487 198 S N -1.534 114.358 115.700 0.320 0.000 2.663 198 S HA 0.530 5.000 4.470 0.000 0.000 0.264 198 S C -1.248 173.552 174.600 0.334 0.000 1.112 198 S CA -1.175 57.151 58.200 0.211 0.000 0.823 198 S CB 1.210 64.441 63.200 0.052 0.000 1.111 198 S HN 0.162 nan 8.310 nan 0.000 0.476 199 F N -1.169 118.887 119.950 0.178 0.000 2.643 199 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 199 F C -1.036 174.741 175.800 -0.038 0.000 1.096 199 F CA -1.283 56.784 58.000 0.112 0.000 0.953 199 F CB 1.541 40.642 39.000 0.169 0.000 1.345 199 F HN 0.682 nan 8.300 nan 0.000 0.468 200 M N 1.616 121.259 119.600 0.071 0.000 2.393 200 M HA 0.695 5.175 4.480 0.000 0.000 0.316 200 M C -0.477 175.737 176.300 -0.143 0.000 1.087 200 M CA -0.610 54.652 55.300 -0.064 0.000 0.937 200 M CB 2.349 34.915 32.600 -0.057 0.000 1.668 200 M HN 1.031 nan 8.290 nan 0.000 0.438 201 G N 3.136 111.831 108.800 -0.174 0.000 2.667 201 G HA2 0.765 4.725 3.960 0.000 0.000 0.298 201 G HA3 0.765 4.725 3.960 0.000 0.000 0.298 201 G C -1.550 173.354 174.900 0.006 0.000 1.377 201 G CA -0.540 44.429 45.100 -0.218 0.000 0.964 201 G HN 0.678 nan 8.290 nan 0.000 0.493 202 I N 1.877 122.493 120.570 0.078 0.000 2.354 202 I HA 0.330 4.500 4.170 0.000 0.000 0.286 202 I C -0.334 175.777 176.117 -0.009 0.000 1.007 202 I CA -0.441 60.850 61.300 -0.014 0.000 1.167 202 I CB 1.495 39.419 38.000 -0.126 0.000 1.320 202 I HN 0.098 nan 8.210 nan 0.000 0.458 203 L N 6.436 127.639 121.223 -0.033 0.000 2.309 203 L HA 0.440 4.780 4.340 0.000 0.000 0.282 203 L C -1.131 175.640 176.870 -0.166 0.000 1.036 203 L CA -0.800 54.068 54.840 0.047 0.000 0.806 203 L CB 0.892 43.055 42.059 0.173 0.000 1.220 203 L HN 0.440 nan 8.230 nan 0.000 0.429 204 Y N 2.758 123.169 120.300 0.185 0.000 2.721 204 Y HA 0.337 4.887 4.550 -0.000 0.000 0.328 204 Y C -2.163 173.812 175.900 0.125 0.000 1.003 204 Y CA -2.489 55.705 58.100 0.157 0.000 1.275 204 Y CB 0.570 39.102 38.460 0.119 0.000 1.097 204 Y HN 0.386 nan 8.280 nan 0.000 0.514 205 P HA 0.115 nan 4.420 nan 0.000 0.269 205 P C 0.165 177.548 177.300 0.138 0.000 1.215 205 P CA -0.101 63.087 63.100 0.147 0.000 0.780 205 P CB 1.498 33.264 31.700 0.110 0.000 0.898 206 K N 0.723 121.185 120.400 0.103 0.000 2.214 206 K HA 0.230 4.550 4.320 0.000 0.000 0.210 206 K C 0.417 177.056 176.600 0.064 0.000 1.036 206 K CA 0.357 56.693 56.287 0.081 0.000 0.958 206 K CB -0.063 32.476 32.500 0.065 0.000 0.973 206 K HN 0.291 nan 8.250 nan 0.000 0.466 207 L N 2.376 123.631 121.223 0.054 0.000 2.343 207 L HA 0.226 4.566 4.340 0.000 0.000 0.275 207 L C -1.906 174.989 176.870 0.042 0.000 1.056 207 L CA -2.012 52.854 54.840 0.043 0.000 0.804 207 L CB 0.979 43.059 42.059 0.034 0.000 1.203 207 L HN -0.043 nan 8.230 nan 0.000 0.440 208 P HA -0.118 nan 4.420 nan 0.000 0.214 208 P C 1.083 178.401 177.300 0.031 0.000 1.163 208 P CA 1.133 64.253 63.100 0.033 0.000 0.883 208 P CB 0.295 32.011 31.700 0.027 0.000 0.788 209 K N -1.103 119.313 120.400 0.027 0.000 2.276 209 K HA 0.086 4.406 4.320 0.000 0.000 0.198 209 K C 0.685 177.299 176.600 0.024 0.000 1.052 209 K CA 0.568 56.870 56.287 0.024 0.000 0.984 209 K CB -0.843 31.668 32.500 0.019 0.000 0.836 209 K HN 0.274 nan 8.250 nan 0.000 0.490 210 T N 2.530 117.098 114.554 0.023 0.000 2.940 210 T HA 0.105 4.455 4.350 0.000 0.000 0.309 210 T C -2.373 172.341 174.700 0.024 0.000 1.056 210 T CA -1.342 60.770 62.100 0.019 0.000 1.137 210 T CB 0.371 69.250 68.868 0.018 0.000 0.976 210 T HN -0.007 nan 8.240 nan 0.000 0.547 211 P HA 0.332 nan 4.420 nan 0.000 0.267 211 P C -0.935 176.383 177.300 0.030 0.000 1.201 211 P CA -0.322 62.785 63.100 0.012 0.000 0.775 211 P CB 0.334 32.018 31.700 -0.027 0.000 0.854 212 A N 1.256 124.117 122.820 0.068 0.000 2.422 212 A HA 0.820 5.140 4.320 0.000 0.000 0.302 212 A C 0.024 177.696 177.584 0.146 0.000 1.041 212 A CA 0.090 52.187 52.037 0.100 0.000 0.708 212 A CB 1.749 20.824 19.000 0.125 0.000 1.257 212 A HN 0.772 nan 8.150 nan 0.000 0.414 213 G N -0.449 108.415 108.800 0.107 0.000 2.512 213 G HA2 0.622 4.582 3.960 0.000 0.000 0.181 213 G HA3 0.622 4.582 3.960 0.000 0.000 0.181 213 G C -0.880 174.056 174.900 0.060 0.000 1.173 213 G CA 0.625 45.801 45.100 0.126 0.000 0.988 213 G HN 2.198 nan 8.290 nan 0.000 0.485 214 V N -1.587 118.334 119.914 0.012 0.000 3.007 214 V HA 0.967 5.087 4.120 0.000 0.000 0.311 214 V C -0.613 175.374 176.094 -0.178 0.000 1.120 214 V CA -0.721 61.520 62.300 -0.099 0.000 0.980 214 V CB 1.658 33.445 31.823 -0.061 0.000 1.033 214 V HN 1.420 nan 8.190 nan 0.000 0.429 215 R N 1.927 122.235 120.500 -0.321 0.000 2.750 215 R HA 0.773 5.113 4.340 0.000 0.000 0.281 215 R C -2.036 173.961 176.300 -0.505 0.000 0.972 215 R CA -0.620 55.311 56.100 -0.282 0.000 0.912 215 R CB 2.138 32.331 30.300 -0.178 0.000 1.187 215 R HN 0.586 nan 8.270 nan 0.000 0.464 216 F N 2.468 122.237 119.950 -0.301 0.000 2.444 216 F HA 0.464 4.991 4.527 -0.000 0.000 0.342 216 F C -0.221 175.330 175.800 -0.415 0.000 1.121 216 F CA -0.876 56.892 58.000 -0.387 0.000 0.997 216 F CB 1.858 40.550 39.000 -0.515 0.000 1.130 216 F HN 0.159 nan 8.300 nan 0.000 0.454 217 L N 3.001 124.236 121.223 0.020 0.000 2.334 217 L HA 0.499 4.839 4.340 0.000 0.000 0.276 217 L C -0.497 176.571 176.870 0.330 0.000 1.014 217 L CA -1.214 53.710 54.840 0.141 0.000 0.815 217 L CB 1.504 43.584 42.059 0.035 0.000 1.268 217 L HN 0.531 nan 8.230 nan 0.000 0.428 218 D N -0.056 120.551 120.400 0.345 0.000 2.447 218 D HA 0.005 4.645 4.640 0.000 0.000 0.265 218 D C 0.591 176.926 176.300 0.057 0.000 1.250 218 D CA -0.447 53.641 54.000 0.147 0.000 1.046 218 D CB 0.456 41.255 40.800 -0.003 0.000 1.095 218 D HN 0.644 nan 8.370 nan 0.000 0.555 219 D N -0.567 119.834 120.400 0.002 0.000 2.265 219 D HA -0.195 4.445 4.640 0.000 0.000 0.208 219 D C 1.672 177.974 176.300 0.003 0.000 0.977 219 D CA 1.020 55.017 54.000 -0.004 0.000 0.871 219 D CB -0.768 40.021 40.800 -0.019 0.000 0.925 219 D HN 0.678 nan 8.370 nan 0.000 0.485 220 I N -4.372 116.202 120.570 0.008 0.000 3.810 220 I HA 0.452 4.622 4.170 0.000 0.000 0.322 220 I C 1.296 177.425 176.117 0.019 0.000 1.288 220 I CA 0.218 61.524 61.300 0.010 0.000 1.143 220 I CB -0.233 37.770 38.000 0.005 0.000 1.012 220 I HN 0.065 nan 8.210 nan 0.000 0.423 221 G N 1.780 110.597 108.800 0.029 0.000 2.147 221 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 221 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 221 G C -0.360 174.564 174.900 0.040 0.000 1.005 221 G CA -0.087 45.030 45.100 0.028 0.000 0.713 221 G HN 0.536 nan 8.290 nan 0.000 0.515 222 N N 0.592 119.333 118.700 0.069 0.000 2.456 222 N HA 0.346 5.086 4.740 0.000 0.000 0.288 222 N C -0.085 175.504 175.510 0.131 0.000 1.059 222 N CA -0.393 52.705 53.050 0.081 0.000 0.946 222 N CB 1.417 39.950 38.487 0.078 0.000 1.150 222 N HN 0.518 nan 8.380 nan 0.000 0.479 223 E N 1.820 122.065 120.200 0.074 0.000 2.299 223 E HA -0.041 4.309 4.350 0.000 0.000 0.272 223 E C -0.035 176.624 176.600 0.098 0.000 1.043 223 E CA -0.020 56.400 56.400 0.034 0.000 0.895 223 E CB 0.339 30.028 29.700 -0.019 0.000 1.011 223 E HN 0.646 nan 8.360 nan 0.000 0.432 224 Y N 1.994 122.329 120.300 0.058 0.000 2.498 224 Y HA 0.383 4.933 4.550 -0.000 0.000 0.259 224 Y C 0.600 176.546 175.900 0.076 0.000 1.086 224 Y CA -0.348 57.785 58.100 0.055 0.000 1.287 224 Y CB 0.763 39.249 38.460 0.043 0.000 1.146 224 Y HN 0.314 nan 8.280 nan 0.000 0.523 225 T N 0.237 114.606 114.554 -0.307 0.000 2.802 225 T HA 0.773 5.122 4.350 0.000 0.000 0.311 225 T C -2.054 172.600 174.700 -0.076 0.000 1.405 225 T CA -0.084 61.947 62.100 -0.115 0.000 1.016 225 T CB 1.496 70.345 68.868 -0.031 0.000 1.352 225 T HN 0.680 nan 8.240 nan 0.000 0.498 226 A N 2.311 125.120 122.820 -0.019 0.000 2.577 226 A HA 0.725 5.045 4.320 0.000 0.000 0.297 226 A C -1.658 175.794 177.584 -0.220 0.000 1.060 226 A CA -0.608 51.395 52.037 -0.057 0.000 0.697 226 A CB 1.002 19.942 19.000 -0.101 0.000 1.281 226 A HN 0.763 nan 8.150 nan 0.000 0.402 227 I N 2.222 122.629 120.570 -0.272 0.000 2.337 227 I HA 0.508 4.678 4.170 0.000 0.000 0.285 227 I C -0.637 175.176 176.117 -0.506 0.000 1.041 227 I CA -0.574 60.389 61.300 -0.562 0.000 1.199 227 I CB 1.373 39.124 38.000 -0.415 0.000 1.370 227 I HN 0.349 nan 8.210 nan 0.000 0.470 228 V N 6.971 126.417 119.914 -0.779 0.000 2.841 228 V HA 0.555 4.675 4.120 0.000 0.000 0.310 228 V C -0.989 174.529 176.094 -0.960 0.000 1.090 228 V CA -0.578 61.345 62.300 -0.628 0.000 0.930 228 V CB 2.482 34.121 31.823 -0.306 0.000 1.014 228 V HN 0.370 nan 8.190 nan 0.000 0.425 229 F N 2.827 122.724 119.950 -0.089 0.000 2.565 229 F HA 0.588 5.115 4.527 0.000 0.000 0.313 229 F C -0.019 175.751 175.800 -0.050 0.000 1.091 229 F CA -0.823 57.127 58.000 -0.082 0.000 0.915 229 F CB 2.027 40.994 39.000 -0.055 0.000 1.208 229 F HN 0.231 nan 8.300 nan 0.000 0.453 230 K N 2.508 122.980 120.400 0.120 0.000 2.484 230 K HA 0.338 4.658 4.320 0.000 0.000 0.226 230 K C -0.732 175.912 176.600 0.072 0.000 1.031 230 K CA -0.337 55.992 56.287 0.069 0.000 1.026 230 K CB 0.629 33.145 32.500 0.026 0.000 1.412 230 K HN 0.823 nan 8.250 nan 0.000 0.492 231 T N -0.378 114.219 114.554 0.071 0.000 2.913 231 T HA 0.196 4.546 4.350 0.000 0.000 0.287 231 T C 1.002 175.718 174.700 0.028 0.000 1.008 231 T CA -0.652 61.472 62.100 0.041 0.000 1.067 231 T CB 1.517 70.397 68.868 0.019 0.000 0.996 231 T HN 0.493 nan 8.240 nan 0.000 0.513 232 E N 1.141 121.352 120.200 0.018 0.000 2.072 232 E HA -0.080 4.270 4.350 0.000 0.000 0.191 232 E C 0.604 177.212 176.600 0.013 0.000 0.985 232 E CA 0.917 57.325 56.400 0.014 0.000 0.801 232 E CB 0.072 29.778 29.700 0.010 0.000 0.750 232 E HN 0.663 nan 8.360 nan 0.000 0.452 233 Q N 0.618 120.423 119.800 0.007 0.000 2.345 233 Q HA 0.369 4.709 4.340 0.000 0.000 0.268 233 Q C -0.987 175.020 176.000 0.011 0.000 1.054 233 Q CA -0.732 55.076 55.803 0.008 0.000 0.835 233 Q CB 2.926 31.665 28.738 0.001 0.000 1.339 233 Q HN -0.075 nan 8.270 nan 0.000 0.447 234 V N 2.868 122.795 119.914 0.022 0.000 2.529 234 V HA -0.035 4.085 4.120 0.000 0.000 0.292 234 V C 0.198 176.306 176.094 0.023 0.000 1.028 234 V CA -0.059 62.260 62.300 0.032 0.000 1.074 234 V CB 0.263 32.115 31.823 0.048 0.000 0.958 234 V HN 0.627 nan 8.190 nan 0.000 0.481 235 Q N 2.814 122.622 119.800 0.013 0.000 2.259 235 Q HA 0.220 4.560 4.340 0.000 0.000 0.246 235 Q C 0.686 176.706 176.000 0.034 0.000 0.920 235 Q CA -0.515 55.278 55.803 -0.017 0.000 0.895 235 Q CB 1.240 29.934 28.738 -0.073 0.000 1.220 235 Q HN 0.659 nan 8.270 nan 0.000 0.439 236 D N 0.887 121.311 120.400 0.039 0.000 2.117 236 D HA -0.100 4.540 4.640 0.000 0.000 0.197 236 D C 0.365 176.829 176.300 0.274 0.000 0.987 236 D CA 1.720 55.822 54.000 0.171 0.000 0.829 236 D CB 0.089 41.022 40.800 0.220 0.000 0.961 236 D HN 0.568 nan 8.370 nan 0.000 0.460 237 Y N -2.342 117.989 120.300 0.052 0.000 2.641 237 Y HA 0.553 5.103 4.550 0.000 0.000 0.333 237 Y C -1.570 174.313 175.900 -0.028 0.000 1.174 237 Y CA -1.366 56.654 58.100 -0.133 0.000 1.057 237 Y CB 0.685 38.893 38.460 -0.420 0.000 1.322 237 Y HN -0.306 nan 8.280 nan 0.000 0.457 238 I N 3.392 123.979 120.570 0.029 0.000 2.433 238 I HA 0.435 4.605 4.170 0.000 0.000 0.292 238 I C -0.944 175.235 176.117 0.102 0.000 1.001 238 I CA -0.973 60.321 61.300 -0.010 0.000 1.119 238 I CB 1.970 39.907 38.000 -0.106 0.000 1.289 238 I HN 0.518 nan 8.210 nan 0.000 0.438 239 L N 7.178 128.478 121.223 0.129 0.000 2.282 239 L HA 0.603 4.943 4.340 0.000 0.000 0.288 239 L C -0.370 176.523 176.870 0.038 0.000 1.033 239 L CA -0.633 54.277 54.840 0.117 0.000 0.807 239 L CB 1.037 43.206 42.059 0.182 0.000 1.209 239 L HN 0.512 nan 8.230 nan 0.000 0.423 240 I N 0.690 121.279 120.570 0.032 0.000 2.545 240 I HA 0.557 4.727 4.170 0.000 0.000 0.292 240 I C -1.088 174.944 176.117 -0.141 0.000 1.040 240 I CA -0.551 60.751 61.300 0.003 0.000 1.068 240 I CB 2.114 40.268 38.000 0.257 0.000 1.251 240 I HN 0.619 nan 8.210 nan 0.000 0.424 241 N N 3.028 121.552 118.700 -0.293 0.000 2.430 241 N HA 0.276 5.016 4.740 0.000 0.000 0.290 241 N C -0.142 175.168 175.510 -0.332 0.000 1.063 241 N CA -0.408 52.472 53.050 -0.284 0.000 0.883 241 N CB 2.250 40.619 38.487 -0.197 0.000 1.465 241 N HN 0.751 nan 8.380 nan 0.000 0.493 242 T N 1.000 115.338 114.554 -0.361 0.000 3.081 242 T HA -0.036 4.314 4.350 0.000 0.000 0.250 242 T C -0.007 174.625 174.700 -0.115 0.000 1.100 242 T CA 0.047 61.999 62.100 -0.246 0.000 1.038 242 T CB -0.401 68.104 68.868 -0.605 0.000 0.962 242 T HN 0.548 nan 8.240 nan 0.000 0.516 243 D N 1.962 122.289 120.400 -0.122 0.000 2.581 243 D HA -0.066 4.574 4.640 0.000 0.000 0.238 243 D C 1.773 178.042 176.300 -0.052 0.000 1.145 243 D CA 0.044 53.996 54.000 -0.080 0.000 0.866 243 D CB 1.018 41.758 40.800 -0.100 0.000 1.151 243 D HN 0.199 nan 8.370 nan 0.000 0.500 244 V N 2.408 122.305 119.914 -0.029 0.000 2.546 244 V HA -0.235 3.885 4.120 0.000 0.000 0.254 244 V C 1.519 177.598 176.094 -0.026 0.000 1.076 244 V CA 1.560 63.853 62.300 -0.011 0.000 1.087 244 V CB -0.434 31.388 31.823 -0.000 0.000 0.674 244 V HN 0.484 nan 8.190 nan 0.000 0.470 245 N N 0.325 118.989 118.700 -0.060 0.000 2.409 245 N HA 0.027 4.767 4.740 0.000 0.000 0.174 245 N C 0.408 175.895 175.510 -0.039 0.000 1.037 245 N CA 1.285 54.299 53.050 -0.060 0.000 0.898 245 N CB 0.222 38.644 38.487 -0.108 0.000 1.010 245 N HN 0.675 nan 8.380 nan 0.000 0.445 246 D N 1.157 121.527 120.400 -0.050 0.000 2.739 246 D HA 0.030 4.670 4.640 0.000 0.000 0.335 246 D C -0.633 175.624 176.300 -0.072 0.000 1.216 246 D CA -0.356 53.622 54.000 -0.037 0.000 0.808 246 D CB 0.218 41.011 40.800 -0.012 0.000 1.121 246 D HN 0.193 nan 8.370 nan 0.000 0.499 247 E N -0.082 120.075 120.200 -0.072 0.000 2.373 247 E HA 0.453 4.803 4.350 0.000 0.000 0.263 247 E C -0.368 176.076 176.600 -0.259 0.000 1.073 247 E CA -0.598 55.704 56.400 -0.164 0.000 0.894 247 E CB 1.272 30.941 29.700 -0.052 0.000 1.008 247 E HN 0.130 nan 8.360 nan 0.000 0.420 248 T N 1.059 115.287 114.554 -0.544 0.000 2.982 248 T HA 0.436 4.786 4.350 0.000 0.000 0.321 248 T C -1.907 172.319 174.700 -0.790 0.000 1.229 248 T CA -0.771 61.061 62.100 -0.446 0.000 1.044 248 T CB 0.869 69.622 68.868 -0.191 0.000 1.184 248 T HN 0.480 nan 8.240 nan 0.000 0.477 249 Y N 1.960 122.304 120.300 0.074 0.000 2.475 249 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 249 Y C -0.095 175.735 175.900 -0.117 0.000 1.068 249 Y CA -0.768 57.338 58.100 0.011 0.000 1.307 249 Y CB 1.573 40.156 38.460 0.204 0.000 1.097 249 Y HN 0.830 nan 8.280 nan 0.000 0.530 250 Q N 1.838 121.592 119.800 -0.077 0.000 2.304 250 Q HA 0.743 5.083 4.340 0.000 0.000 0.270 250 Q C -0.616 175.258 176.000 -0.210 0.000 1.035 250 Q CA -0.806 54.909 55.803 -0.146 0.000 0.781 250 Q CB 1.969 30.671 28.738 -0.060 0.000 1.261 250 Q HN 0.866 nan 8.270 nan 0.000 0.444 251 G N 2.424 111.014 108.800 -0.351 0.000 2.389 251 G HA2 0.535 4.495 3.960 0.000 0.000 0.328 251 G HA3 0.535 4.495 3.960 0.000 0.000 0.328 251 G C -1.744 172.825 174.900 -0.552 0.000 1.133 251 G CA -0.469 44.425 45.100 -0.343 0.000 0.891 251 G HN 0.602 nan 8.290 nan 0.000 0.485 252 W N 0.677 121.690 121.300 -0.479 0.000 2.619 252 W HA 0.548 5.208 4.660 0.000 0.000 0.327 252 W C 0.132 176.434 176.519 -0.362 0.000 1.027 252 W CA -0.731 56.303 57.345 -0.518 0.000 1.233 252 W CB 2.246 31.092 29.460 -1.022 0.000 1.370 252 W HN 0.254 nan 8.180 nan 0.000 0.453 253 K N 3.354 123.742 120.400 -0.019 0.000 2.604 253 K HA 0.525 4.845 4.320 0.000 0.000 0.247 253 K C 0.621 177.266 176.600 0.074 0.000 0.956 253 K CA 0.365 56.662 56.287 0.018 0.000 0.896 253 K CB 0.916 33.403 32.500 -0.021 0.000 1.131 253 K HN 0.698 nan 8.250 nan 0.000 0.440 254 G N 2.023 110.894 108.800 0.119 0.000 2.559 254 G HA2 -0.390 3.570 3.960 0.000 0.000 0.282 254 G HA3 -0.390 3.570 3.960 0.000 0.000 0.282 254 G C 0.532 175.554 174.900 0.204 0.000 1.177 254 G CA 0.618 45.795 45.100 0.129 0.000 0.960 254 G HN 0.630 nan 8.290 nan 0.000 0.540 255 T N -1.772 112.895 114.554 0.188 0.000 3.085 255 T HA 0.514 4.864 4.350 0.000 0.000 0.264 255 T C 0.589 175.446 174.700 0.262 0.000 1.019 255 T CA 1.204 63.465 62.100 0.268 0.000 0.910 255 T CB 0.375 69.341 68.868 0.162 0.000 1.059 255 T HN 0.793 nan 8.240 nan 0.000 0.542 256 T N 2.940 117.559 114.554 0.108 0.000 2.744 256 T HA 0.708 5.058 4.350 0.000 0.000 0.291 256 T C 0.085 174.507 174.700 -0.464 0.000 0.957 256 T CA -0.563 61.467 62.100 -0.116 0.000 1.002 256 T CB 1.226 70.040 68.868 -0.091 0.000 0.919 256 T HN 0.499 nan 8.240 nan 0.000 0.468 257 A N 3.960 126.297 122.820 -0.805 0.000 2.306 257 A HA 0.813 5.133 4.320 0.000 0.000 0.314 257 A C -0.589 176.617 177.584 -0.631 0.000 1.164 257 A CA -0.709 50.562 52.037 -1.277 0.000 0.822 257 A CB 0.596 18.774 19.000 -1.370 0.000 1.130 257 A HN 0.844 nan 8.150 nan 0.000 0.496 258 L N 2.149 123.033 121.223 -0.566 0.000 2.436 258 L HA 0.318 4.658 4.340 0.000 0.000 0.268 258 L C -0.791 175.936 176.870 -0.239 0.000 0.974 258 L CA -0.873 53.782 54.840 -0.309 0.000 0.826 258 L CB 2.060 43.969 42.059 -0.249 0.000 1.291 258 L HN 0.885 nan 8.230 nan 0.000 0.406 259 N N 4.107 122.734 118.700 -0.121 0.000 2.442 259 N HA 0.157 4.897 4.740 0.000 0.000 0.265 259 N C 0.478 176.011 175.510 0.038 0.000 1.138 259 N CA 0.070 53.108 53.050 -0.020 0.000 0.956 259 N CB 0.913 39.424 38.487 0.040 0.000 1.067 259 N HN 0.636 nan 8.380 nan 0.000 0.474 260 L N 3.345 124.594 121.223 0.043 0.000 2.558 260 L HA 0.072 4.412 4.340 0.000 0.000 0.225 260 L C 1.636 178.674 176.870 0.281 0.000 1.128 260 L CA -0.075 54.794 54.840 0.049 0.000 0.868 260 L CB -0.413 41.421 42.059 -0.375 0.000 1.006 260 L HN 0.513 nan 8.230 nan 0.000 0.454 261 F N 3.099 123.184 119.950 0.224 0.000 2.063 261 F HA -0.213 4.314 4.527 0.000 0.000 0.298 261 F C -0.551 175.445 175.800 0.326 0.000 1.105 261 F CA 2.025 60.191 58.000 0.276 0.000 1.215 261 F CB -1.226 37.953 39.000 0.299 0.000 0.972 261 F HN 0.094 nan 8.300 nan 0.000 0.483 262 P HA -0.117 nan 4.420 nan 0.000 0.222 262 P C 1.394 178.791 177.300 0.162 0.000 1.147 262 P CA 1.226 64.474 63.100 0.246 0.000 0.790 262 P CB 0.066 31.898 31.700 0.220 0.000 0.780 263 V N -1.941 118.050 119.914 0.128 0.000 3.528 263 V HA 0.217 4.337 4.120 0.000 0.000 0.294 263 V C 0.847 176.963 176.094 0.036 0.000 1.404 263 V CA -0.174 62.187 62.300 0.102 0.000 1.065 263 V CB -0.406 31.488 31.823 0.118 0.000 0.904 263 V HN 0.094 nan 8.190 nan 0.000 0.435 264 M N 0.716 120.229 119.600 -0.145 0.000 2.242 264 M HA 0.220 4.700 4.480 0.000 0.000 0.344 264 M C -0.048 175.830 176.300 -0.704 0.000 1.140 264 M CA 0.101 55.047 55.300 -0.589 0.000 1.160 264 M CB 0.666 32.740 32.600 -0.877 0.000 1.491 264 M HN 0.052 nan 8.290 nan 0.000 0.459 265 D N 3.947 123.986 120.400 -0.602 0.000 2.402 265 D HA 0.076 4.716 4.640 0.000 0.000 0.235 265 D C 0.071 176.149 176.300 -0.369 0.000 1.226 265 D CA 0.097 53.884 54.000 -0.354 0.000 0.918 265 D CB 0.050 40.704 40.800 -0.244 0.000 1.043 265 D HN 0.540 nan 8.370 nan 0.000 0.506 266 F N 1.788 121.653 119.950 -0.141 0.000 2.641 266 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 266 F C 2.129 177.893 175.800 -0.060 0.000 1.146 266 F CA 0.493 58.425 58.000 -0.114 0.000 1.464 266 F CB 0.184 39.095 39.000 -0.148 0.000 1.101 266 F HN 0.402 nan 8.300 nan 0.000 0.585 267 E N -0.400 119.841 120.200 0.068 0.000 2.166 267 E HA 0.017 4.367 4.350 0.000 0.000 0.192 267 E C 2.130 178.748 176.600 0.029 0.000 0.967 267 E CA 0.232 56.660 56.400 0.046 0.000 0.840 267 E CB 0.078 29.794 29.700 0.026 0.000 0.795 267 E HN 0.325 nan 8.360 nan 0.000 0.470 268 R N -0.161 120.337 120.500 -0.004 0.000 2.210 268 R HA 0.000 4.340 4.340 0.000 0.000 0.203 268 R C 0.492 176.818 176.300 0.043 0.000 1.010 268 R CA 0.231 56.325 56.100 -0.011 0.000 1.008 268 R CB 0.194 30.451 30.300 -0.071 0.000 0.923 268 R HN 0.069 nan 8.270 nan 0.000 0.469 269 Y N 2.708 122.930 120.300 -0.129 0.000 2.636 269 Y HA 0.128 4.678 4.550 -0.000 0.000 0.334 269 Y C 0.765 176.640 175.900 -0.041 0.000 1.286 269 Y CA -0.905 57.125 58.100 -0.116 0.000 1.688 269 Y CB -0.286 38.036 38.460 -0.230 0.000 1.662 269 Y HN -0.114 nan 8.280 nan 0.000 0.465 270 R N 0.742 121.364 120.500 0.203 0.000 2.093 270 R HA 0.030 4.370 4.340 0.000 0.000 0.224 270 R C 0.463 176.823 176.300 0.100 0.000 1.101 270 R CA 0.809 56.977 56.100 0.114 0.000 0.979 270 R CB 0.130 30.503 30.300 0.123 0.000 0.877 270 R HN 0.403 nan 8.270 nan 0.000 0.441 271 T N -0.478 114.185 114.554 0.181 0.000 2.889 271 T HA 0.243 4.593 4.350 0.000 0.000 0.315 271 T C -0.100 174.739 174.700 0.232 0.000 1.291 271 T CA -0.817 61.374 62.100 0.151 0.000 1.028 271 T CB 1.885 70.855 68.868 0.170 0.000 1.235 271 T HN 0.252 nan 8.240 nan 0.000 0.491 272 R N 2.347 122.943 120.500 0.161 0.000 2.397 272 R HA 0.250 4.590 4.340 0.000 0.000 0.241 272 R C -0.023 176.335 176.300 0.098 0.000 0.914 272 R CA -0.251 55.954 56.100 0.175 0.000 1.071 272 R CB 0.090 30.491 30.300 0.169 0.000 1.116 272 R HN 0.362 nan 8.270 nan 0.000 0.524 273 I N 3.583 124.204 120.570 0.085 0.000 2.294 273 I HA 0.186 4.356 4.170 0.000 0.000 0.295 273 I C 0.097 176.250 176.117 0.061 0.000 1.098 273 I CA -1.625 59.708 61.300 0.056 0.000 1.277 273 I CB 0.351 38.368 38.000 0.029 0.000 1.434 273 I HN 0.031 nan 8.210 nan 0.000 0.498 274 I N 6.249 126.829 120.570 0.017 0.000 2.379 274 I HA 0.182 4.352 4.170 0.000 0.000 0.290 274 I C 0.965 177.073 176.117 -0.016 0.000 1.063 274 I CA -0.264 61.017 61.300 -0.031 0.000 1.351 274 I CB -0.050 37.850 38.000 -0.167 0.000 1.410 274 I HN 0.419 nan 8.210 nan 0.000 0.505 275 E N 5.608 125.814 120.200 0.010 0.000 2.280 275 E HA 0.325 4.675 4.350 0.000 0.000 0.261 275 E C -0.055 176.512 176.600 -0.055 0.000 1.088 275 E CA -0.863 55.476 56.400 -0.102 0.000 0.915 275 E CB 1.104 30.604 29.700 -0.334 0.000 1.141 275 E HN 0.302 nan 8.360 nan 0.000 0.433 276 K N 0.236 120.588 120.400 -0.080 0.000 2.436 276 K HA 0.335 4.655 4.320 0.000 0.000 0.275 276 K C 0.511 177.086 176.600 -0.040 0.000 0.999 276 K CA 0.665 56.910 56.287 -0.072 0.000 0.980 276 K CB 0.421 32.887 32.500 -0.056 0.000 0.919 276 K HN 0.716 nan 8.250 nan 0.000 0.484 277 G N 1.102 109.872 108.800 -0.050 0.000 2.350 277 G HA2 -0.045 3.915 3.960 0.000 0.000 0.085 277 G HA3 -0.045 3.915 3.960 0.000 0.000 0.085 277 G C -1.830 173.030 174.900 -0.067 0.000 1.159 277 G CA -0.557 44.533 45.100 -0.017 0.000 1.146 277 G HN 0.608 nan 8.290 nan 0.000 0.449 278 Q N -0.898 118.870 119.800 -0.053 0.000 2.377 278 Q HA 0.716 5.056 4.340 0.000 0.000 0.279 278 Q C -1.058 174.822 176.000 -0.200 0.000 1.049 278 Q CA -0.985 54.737 55.803 -0.134 0.000 0.825 278 Q CB 2.325 31.004 28.738 -0.098 0.000 1.401 278 Q HN 0.719 nan 8.270 nan 0.000 0.404 279 M N 1.953 121.348 119.600 -0.343 0.000 2.180 279 M HA 0.394 4.874 4.480 0.000 0.000 0.350 279 M C -1.231 174.760 176.300 -0.516 0.000 1.125 279 M CA -0.137 54.785 55.300 -0.630 0.000 1.031 279 M CB 1.506 33.590 32.600 -0.859 0.000 1.623 279 M HN 0.798 nan 8.290 nan 0.000 0.451 280 E N 3.864 123.788 120.200 -0.460 0.000 2.221 280 E HA 0.528 4.878 4.350 0.000 0.000 0.268 280 E C -1.204 175.206 176.600 -0.316 0.000 0.933 280 E CA -0.822 55.383 56.400 -0.324 0.000 0.809 280 E CB 2.420 31.995 29.700 -0.207 0.000 1.190 280 E HN 0.672 nan 8.360 nan 0.000 0.406 281 L N 2.223 123.313 121.223 -0.220 0.000 2.418 281 L HA 0.430 4.770 4.340 0.000 0.000 0.265 281 L C -0.104 176.717 176.870 -0.081 0.000 1.143 281 L CA -0.410 54.352 54.840 -0.131 0.000 0.809 281 L CB 0.437 42.459 42.059 -0.061 0.000 1.124 281 L HN 0.382 nan 8.230 nan 0.000 0.456 282 I N 2.629 123.176 120.570 -0.040 0.000 2.411 282 I HA 0.177 4.347 4.170 0.000 0.000 0.284 282 I C 0.088 176.215 176.117 0.017 0.000 1.012 282 I CA -0.401 60.885 61.300 -0.023 0.000 1.119 282 I CB 1.258 39.235 38.000 -0.039 0.000 1.261 282 I HN 0.731 nan 8.210 nan 0.000 0.448 283 N N 5.454 124.165 118.700 0.020 0.000 2.727 283 N HA -0.194 4.546 4.740 0.000 0.000 0.249 283 N C -1.684 173.867 175.510 0.069 0.000 1.048 283 N CA 0.948 54.022 53.050 0.040 0.000 0.714 283 N CB -0.711 37.799 38.487 0.038 0.000 0.959 283 N HN 0.531 nan 8.380 nan 0.000 0.544 284 L N -0.213 121.055 121.223 0.074 0.000 2.362 284 L HA 0.406 4.746 4.340 0.000 0.000 0.271 284 L C 1.483 178.417 176.870 0.106 0.000 1.002 284 L CA -0.231 54.679 54.840 0.117 0.000 0.818 284 L CB 1.764 43.905 42.059 0.137 0.000 1.298 284 L HN 0.252 nan 8.230 nan 0.000 0.420 285 S N 0.756 116.536 115.700 0.133 0.000 2.458 285 S HA 0.109 4.579 4.470 0.000 0.000 0.223 285 S C 0.413 175.069 174.600 0.093 0.000 1.019 285 S CA 0.198 58.452 58.200 0.091 0.000 0.937 285 S CB 0.385 63.630 63.200 0.075 0.000 0.788 285 S HN 0.660 nan 8.310 nan 0.000 0.511 286 K N -0.316 120.187 120.400 0.171 0.000 2.575 286 K HA 0.646 4.966 4.320 0.000 0.000 0.279 286 K C -2.302 174.525 176.600 0.379 0.000 0.969 286 K CA -0.429 55.975 56.287 0.194 0.000 0.868 286 K CB 1.957 34.480 32.500 0.038 0.000 1.457 286 K HN 0.227 nan 8.250 nan 0.000 0.426 287 A N 2.240 125.275 122.820 0.357 0.000 2.517 287 A HA 0.523 4.843 4.320 0.000 0.000 0.297 287 A C -1.803 175.987 177.584 0.344 0.000 1.050 287 A CA -0.682 51.616 52.037 0.435 0.000 0.694 287 A CB 1.564 20.837 19.000 0.455 0.000 1.277 287 A HN 0.676 nan 8.150 nan 0.000 0.400 288 E N 1.252 121.678 120.200 0.378 0.000 2.185 288 E HA 0.533 4.883 4.350 0.000 0.000 0.261 288 E C -1.626 175.209 176.600 0.392 0.000 0.879 288 E CA -0.005 56.523 56.400 0.214 0.000 0.756 288 E CB 1.869 31.653 29.700 0.141 0.000 1.152 288 E HN 0.547 nan 8.360 nan 0.000 0.416 289 F N 1.876 121.781 119.950 -0.075 0.000 2.480 289 F HA 0.404 4.931 4.527 -0.000 0.000 0.329 289 F C 0.426 176.194 175.800 -0.053 0.000 1.091 289 F CA -1.061 56.932 58.000 -0.011 0.000 0.972 289 F CB 1.740 40.714 39.000 -0.043 0.000 1.150 289 F HN 0.110 nan 8.300 nan 0.000 0.467 290 K N 5.004 125.487 120.400 0.138 0.000 2.473 290 K HA 0.470 4.790 4.320 0.000 0.000 0.246 290 K C -1.269 175.475 176.600 0.240 0.000 1.011 290 K CA -0.424 55.930 56.287 0.111 0.000 0.984 290 K CB 0.673 33.160 32.500 -0.022 0.000 1.250 290 K HN 0.568 nan 8.250 nan 0.000 0.454 291 I N 3.385 124.122 120.570 0.277 0.000 2.365 291 I HA 0.141 4.311 4.170 0.000 0.000 0.291 291 I C 0.394 176.778 176.117 0.445 0.000 1.004 291 I CA -0.263 61.255 61.300 0.364 0.000 1.311 291 I CB 1.169 39.309 38.000 0.233 0.000 1.401 291 I HN 0.311 nan 8.210 nan 0.000 0.491 292 K N 7.379 128.038 120.400 0.432 0.000 2.206 292 K HA 0.303 4.623 4.320 0.000 0.000 0.268 292 K C -0.221 176.599 176.600 0.366 0.000 1.111 292 K CA -0.557 55.904 56.287 0.290 0.000 0.955 292 K CB 0.256 32.861 32.500 0.174 0.000 1.406 292 K HN 0.529 nan 8.250 nan 0.000 0.427 293 R N 2.397 123.099 120.500 0.337 0.000 2.679 293 R HA 0.026 4.366 4.340 0.000 0.000 0.268 293 R C -0.019 176.482 176.300 0.335 0.000 1.044 293 R CA 0.338 56.623 56.100 0.309 0.000 1.105 293 R CB 0.611 31.067 30.300 0.259 0.000 0.989 293 R HN 0.381 nan 8.270 nan 0.000 0.447 294 K N 0.945 121.423 120.400 0.131 0.000 2.292 294 K HA 0.486 4.806 4.320 0.000 0.000 0.257 294 K C -1.607 175.023 176.600 0.050 0.000 0.940 294 K CA -0.482 55.754 56.287 -0.085 0.000 0.811 294 K CB 1.782 33.851 32.500 -0.719 0.000 1.120 294 K HN 0.690 nan 8.250 nan 0.000 0.428 295 A N 4.156 127.090 122.820 0.190 0.000 2.457 295 A HA 0.264 4.584 4.320 0.000 0.000 0.283 295 A C -0.378 177.385 177.584 0.299 0.000 1.166 295 A CA -0.716 51.447 52.037 0.210 0.000 0.740 295 A CB 0.850 19.965 19.000 0.192 0.000 1.181 295 A HN 0.902 nan 8.150 nan 0.000 0.446 296 D N 0.740 121.274 120.400 0.224 0.000 2.178 296 D HA 0.020 4.660 4.640 0.000 0.000 0.202 296 D C -0.145 176.382 176.300 0.378 0.000 0.974 296 D CA 1.911 56.053 54.000 0.236 0.000 0.841 296 D CB 0.153 41.047 40.800 0.157 0.000 0.953 296 D HN 0.486 nan 8.370 nan 0.000 0.478 297 F N -0.093 120.009 119.950 0.252 0.000 2.591 297 F HA 0.457 4.984 4.527 0.000 0.000 0.309 297 F C -0.843 175.057 175.800 0.166 0.000 1.098 297 F CA -0.769 57.396 58.000 0.274 0.000 0.937 297 F CB 1.674 40.767 39.000 0.154 0.000 1.250 297 F HN -0.372 nan 8.300 nan 0.000 0.447 298 V N 0.000 119.582 119.914 -0.553 0.000 2.409 298 V HA 0.000 4.120 4.120 0.000 0.000 0.244 298 V CA 0.000 61.863 62.300 -0.729 0.000 1.235 298 V CB 0.000 31.087 31.823 -1.226 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556