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 2zpd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAASDLKSRL DKVSSFHASF TQKVTDGSGA AVQEGQGDLW VKLPNLFNWH DATA SEQUENCE MTQPDESILV SDGKTLWFYN PFVEQATATW LKDATGNTPF MLIARNQSSD DATA SEQUENCE WQQYNIKQNG DDFVLTPKAS NGNLKQFTIN VGRDGTIHQF SAVEQDDQRS DATA SEQUENCE SYQLKSQQNG AVDAAKFTFT PPQGVTVDDQ RKL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 A N -0.009 122.864 122.820 0.088 0.000 1.933 2 A HA 0.256 4.548 4.320 -0.047 0.000 0.218 2 A C 2.161 179.864 177.584 0.199 0.000 1.175 2 A CA 3.129 55.287 52.037 0.201 0.000 0.628 2 A CB -1.293 17.832 19.000 0.209 0.000 0.814 2 A HN 0.863 nan 8.150 nan 0.000 0.444 3 A N 0.375 123.236 122.820 0.069 0.000 1.873 3 A HA -0.082 4.210 4.320 -0.047 0.000 0.215 3 A C 2.541 179.876 177.584 -0.415 0.000 1.186 3 A CA 2.332 54.292 52.037 -0.128 0.000 0.616 3 A CB -1.018 17.917 19.000 -0.108 0.000 0.823 3 A HN 0.989 nan 8.150 nan 0.000 0.442 4 S N -0.198 115.338 115.700 -0.274 0.000 2.383 4 S HA -0.204 4.238 4.470 -0.047 0.000 0.227 4 S C 1.733 176.226 174.600 -0.178 0.000 1.026 4 S CA 1.494 59.528 58.200 -0.277 0.000 0.981 4 S CB -0.469 62.629 63.200 -0.170 0.000 0.818 4 S HN 0.529 nan 8.310 nan 0.000 0.472 5 D N 1.453 121.819 120.400 -0.056 0.000 2.097 5 D HA -0.090 4.522 4.640 -0.047 0.000 0.195 5 D C 1.921 178.192 176.300 -0.047 0.000 0.989 5 D CA 1.144 55.161 54.000 0.029 0.000 0.827 5 D CB -0.485 40.429 40.800 0.191 0.000 0.966 5 D HN 0.365 nan 8.370 nan 0.000 0.456 6 L N 1.125 122.262 121.223 -0.144 0.000 2.012 6 L HA -0.151 4.161 4.340 -0.047 0.000 0.210 6 L C 2.221 178.959 176.870 -0.219 0.000 1.073 6 L CA 1.936 56.517 54.840 -0.432 0.000 0.748 6 L CB -0.972 40.792 42.059 -0.491 0.000 0.891 6 L HN -0.112 nan 8.230 nan 0.000 0.431 7 K N -0.100 120.137 120.400 -0.272 0.000 2.063 7 K HA -0.168 4.124 4.320 -0.047 0.000 0.208 7 K C 2.336 178.862 176.600 -0.123 0.000 1.048 7 K CA 1.858 58.023 56.287 -0.202 0.000 0.928 7 K CB -0.717 31.488 32.500 -0.492 0.000 0.713 7 K HN 0.625 nan 8.250 nan 0.000 0.442 8 S N -0.150 115.471 115.700 -0.131 0.000 2.419 8 S HA -0.127 4.315 4.470 -0.047 0.000 0.233 8 S C 1.947 176.518 174.600 -0.048 0.000 1.016 8 S CA 0.781 58.937 58.200 -0.075 0.000 0.974 8 S CB -0.276 62.889 63.200 -0.058 0.000 0.786 8 S HN 0.359 nan 8.310 nan 0.000 0.492 9 R N 0.659 121.123 120.500 -0.060 0.000 2.075 9 R HA 0.247 4.559 4.340 -0.047 0.000 0.226 9 R C 2.332 178.606 176.300 -0.043 0.000 1.114 9 R CA 1.268 57.342 56.100 -0.042 0.000 0.972 9 R CB -0.571 29.697 30.300 -0.054 0.000 0.869 9 R HN 0.403 nan 8.270 nan 0.000 0.437 10 L N 0.875 122.066 121.223 -0.054 0.000 2.201 10 L HA -0.147 4.164 4.340 -0.047 0.000 0.212 10 L C 1.323 178.184 176.870 -0.016 0.000 1.105 10 L CA 0.875 55.696 54.840 -0.032 0.000 0.775 10 L CB -0.376 41.675 42.059 -0.013 0.000 0.913 10 L HN 0.105 nan 8.230 nan 0.000 0.440 11 D N 0.388 120.777 120.400 -0.018 0.000 2.312 11 D HA -0.105 4.507 4.640 -0.047 0.000 0.211 11 D C 1.819 178.118 176.300 -0.002 0.000 0.964 11 D CA 0.992 54.985 54.000 -0.012 0.000 0.877 11 D CB 0.112 40.900 40.800 -0.020 0.000 0.924 11 D HN 0.305 nan 8.370 nan 0.000 0.515 12 K N -0.084 120.315 120.400 -0.002 0.000 2.404 12 K HA 0.126 4.418 4.320 -0.047 0.000 0.194 12 K C 0.167 176.779 176.600 0.021 0.000 1.023 12 K CA -0.085 56.207 56.287 0.009 0.000 1.094 12 K CB 1.229 33.731 32.500 0.004 0.000 0.841 12 K HN -0.084 nan 8.250 nan 0.000 0.523 13 V N 1.437 121.366 119.914 0.026 0.000 2.508 13 V HA 0.036 4.127 4.120 -0.047 0.000 0.281 13 V C 0.367 176.524 176.094 0.105 0.000 1.041 13 V CA 0.097 62.436 62.300 0.066 0.000 1.016 13 V CB 1.190 33.063 31.823 0.083 0.000 0.984 13 V HN 0.133 nan 8.190 nan 0.000 0.478 14 S N 3.041 118.836 115.700 0.158 0.000 2.837 14 S HA 0.589 5.031 4.470 -0.047 0.000 0.314 14 S C 0.191 174.943 174.600 0.253 0.000 1.098 14 S CA -0.125 58.166 58.200 0.152 0.000 0.903 14 S CB 1.716 64.985 63.200 0.115 0.000 1.310 14 S HN 0.997 nan 8.310 nan 0.000 0.581 15 S N 0.916 116.732 115.700 0.194 0.000 2.563 15 S HA 0.479 4.921 4.470 -0.047 0.000 0.284 15 S C -0.412 174.398 174.600 0.351 0.000 1.331 15 S CA -0.119 58.202 58.200 0.202 0.000 1.047 15 S CB -0.540 62.772 63.200 0.187 0.000 0.859 15 S HN 0.959 nan 8.310 nan 0.000 0.514 16 F N -1.595 118.497 119.950 0.236 0.000 2.773 16 F HA 0.677 5.172 4.527 -0.053 0.000 0.314 16 F C -1.183 174.784 175.800 0.279 0.000 1.160 16 F CA -1.298 56.832 58.000 0.217 0.000 0.920 16 F CB 0.832 39.901 39.000 0.114 0.000 1.323 16 F HN 0.805 nan 8.300 nan 0.000 0.457 17 H N 1.246 120.527 119.070 0.352 0.000 2.572 17 H HA 0.921 5.450 4.556 -0.046 0.000 0.359 17 H C -1.603 173.839 175.328 0.189 0.000 1.134 17 H CA -0.181 55.886 56.048 0.032 0.000 1.187 17 H CB 1.834 31.584 29.762 -0.021 0.000 1.597 17 H HN 1.196 nan 8.280 nan 0.000 0.524 18 A N 2.706 125.002 122.820 -0.873 0.000 2.606 18 A HA 0.572 4.864 4.320 -0.047 0.000 0.293 18 A C -0.912 176.307 177.584 -0.609 0.000 1.082 18 A CA -0.322 51.406 52.037 -0.515 0.000 0.685 18 A CB 0.951 19.972 19.000 0.036 0.000 1.284 18 A HN 0.979 nan 8.150 nan 0.000 0.408 19 S N -0.003 115.494 115.700 -0.339 0.000 2.654 19 S HA 0.909 5.351 4.470 -0.047 0.000 0.283 19 S C -0.423 174.118 174.600 -0.099 0.000 1.180 19 S CA -0.334 57.704 58.200 -0.269 0.000 1.021 19 S CB 0.897 63.978 63.200 -0.198 0.000 1.018 19 S HN 1.804 nan 8.310 nan 0.000 0.532 20 F N -1.243 118.591 119.950 -0.193 0.000 2.613 20 F HA 0.824 5.331 4.527 -0.034 0.000 0.310 20 F C -0.712 175.033 175.800 -0.092 0.000 1.085 20 F CA -0.792 57.132 58.000 -0.127 0.000 0.945 20 F CB 1.293 40.202 39.000 -0.151 0.000 1.298 20 F HN 0.789 nan 8.300 nan 0.000 0.455 21 T N -0.070 114.599 114.554 0.192 0.000 2.887 21 T HA 0.569 4.891 4.350 -0.047 0.000 0.288 21 T C -1.329 173.495 174.700 0.208 0.000 1.021 21 T CA -0.715 61.443 62.100 0.096 0.000 1.000 21 T CB 2.045 70.907 68.868 -0.010 0.000 1.034 21 T HN 1.042 nan 8.240 nan 0.000 0.467 22 Q N 0.919 120.786 119.800 0.111 0.000 2.375 22 Q HA 0.493 4.805 4.340 -0.047 0.000 0.271 22 Q C -1.623 174.286 176.000 -0.153 0.000 1.074 22 Q CA -0.843 54.878 55.803 -0.136 0.000 0.808 22 Q CB 1.635 30.361 28.738 -0.020 0.000 1.327 22 Q HN 0.715 nan 8.270 nan 0.000 0.441 23 K N 2.674 122.925 120.400 -0.249 0.000 2.545 23 K HA 0.434 4.725 4.320 -0.047 0.000 0.252 23 K C -1.431 175.070 176.600 -0.164 0.000 0.948 23 K CA -0.596 55.600 56.287 -0.151 0.000 0.827 23 K CB 2.280 34.708 32.500 -0.118 0.000 1.128 23 K HN 0.368 nan 8.250 nan 0.000 0.429 24 V N 2.543 122.396 119.914 -0.102 0.000 2.398 24 V HA 0.436 4.527 4.120 -0.047 0.000 0.286 24 V C 0.065 176.133 176.094 -0.043 0.000 1.026 24 V CA -0.578 61.679 62.300 -0.071 0.000 0.868 24 V CB 1.414 33.217 31.823 -0.032 0.000 0.982 24 V HN 0.929 nan 8.190 nan 0.000 0.443 25 T N 0.095 114.628 114.554 -0.036 0.000 2.906 25 T HA 0.666 4.988 4.350 -0.047 0.000 0.295 25 T C -0.713 173.980 174.700 -0.013 0.000 1.061 25 T CA -0.919 61.167 62.100 -0.024 0.000 1.000 25 T CB 2.110 70.961 68.868 -0.028 0.000 1.103 25 T HN 0.686 nan 8.240 nan 0.000 0.486 26 D N 0.631 121.027 120.400 -0.008 0.000 2.478 26 D HA 0.400 5.012 4.640 -0.047 0.000 0.269 26 D C 1.828 178.128 176.300 -0.001 0.000 1.232 26 D CA -0.177 53.822 54.000 -0.002 0.000 1.059 26 D CB -0.289 40.511 40.800 -0.001 0.000 1.104 26 D HN 0.673 nan 8.370 nan 0.000 0.566 27 G N -0.953 107.848 108.800 0.003 0.000 2.503 27 G HA2 -0.305 3.627 3.960 -0.047 0.000 0.221 27 G HA3 -0.305 3.627 3.960 -0.047 0.000 0.221 27 G C 1.292 176.192 174.900 0.001 0.000 1.131 27 G CA 1.540 46.642 45.100 0.004 0.000 0.756 27 G HN 0.621 nan 8.290 nan 0.000 0.572 28 S N -0.847 114.852 115.700 -0.001 0.000 2.593 28 S HA 0.403 4.845 4.470 -0.047 0.000 0.217 28 S C 1.762 176.359 174.600 -0.005 0.000 0.966 28 S CA 0.849 59.047 58.200 -0.002 0.000 0.914 28 S CB 0.147 63.346 63.200 -0.002 0.000 0.776 28 S HN 1.614 nan 8.310 nan 0.000 0.523 29 G N 0.695 109.491 108.800 -0.007 0.000 2.176 29 G HA2 -0.112 3.820 3.960 -0.047 0.000 0.253 29 G HA3 -0.112 3.820 3.960 -0.047 0.000 0.253 29 G C 0.270 175.162 174.900 -0.012 0.000 0.979 29 G CA -0.155 44.939 45.100 -0.011 0.000 0.641 29 G HN 1.248 nan 8.290 nan 0.000 0.530 30 A N 0.244 123.058 122.820 -0.010 0.000 2.407 30 A HA 0.793 5.085 4.320 -0.047 0.000 0.248 30 A C 1.058 178.635 177.584 -0.013 0.000 1.082 30 A CA 0.946 52.977 52.037 -0.010 0.000 0.785 30 A CB 0.429 19.425 19.000 -0.007 0.000 1.020 30 A HN 2.111 nan 8.150 nan 0.000 0.489 31 A N 1.888 124.700 122.820 -0.014 0.000 2.488 31 A HA 0.435 4.726 4.320 -0.047 0.000 0.249 31 A C 0.884 178.461 177.584 -0.012 0.000 1.083 31 A CA 0.024 52.051 52.037 -0.016 0.000 0.768 31 A CB 0.134 19.124 19.000 -0.017 0.000 1.017 31 A HN 1.083 nan 8.150 nan 0.000 0.496 32 V N 2.013 121.919 119.914 -0.012 0.000 2.806 32 V HA 0.156 4.248 4.120 -0.047 0.000 0.239 32 V C 0.706 176.798 176.094 -0.003 0.000 1.113 32 V CA 1.837 64.134 62.300 -0.005 0.000 1.137 32 V CB -0.279 31.543 31.823 -0.003 0.000 0.865 32 V HN 1.083 nan 8.190 nan 0.000 0.482 33 Q N -0.574 119.222 119.800 -0.007 0.000 2.702 33 Q HA 0.598 4.910 4.340 -0.047 0.000 0.289 33 Q C -2.006 173.987 176.000 -0.011 0.000 0.923 33 Q CA -0.833 54.969 55.803 -0.002 0.000 0.787 33 Q CB 2.036 30.783 28.738 0.016 0.000 1.476 33 Q HN 0.181 nan 8.270 nan 0.000 0.402 34 E N -0.502 119.696 120.200 -0.004 0.000 2.343 34 E HA 0.879 5.201 4.350 -0.047 0.000 0.270 34 E C -1.042 175.569 176.600 0.017 0.000 0.895 34 E CA -0.375 56.019 56.400 -0.010 0.000 0.767 34 E CB 2.398 32.085 29.700 -0.022 0.000 1.248 34 E HN 0.856 nan 8.360 nan 0.000 0.440 35 G N 0.355 109.176 108.800 0.035 0.000 2.645 35 G HA2 0.627 4.559 3.960 -0.047 0.000 0.292 35 G HA3 0.627 4.559 3.960 -0.047 0.000 0.292 35 G C -1.709 173.208 174.900 0.028 0.000 1.415 35 G CA -0.702 44.439 45.100 0.067 0.000 0.785 35 G HN 0.477 nan 8.290 nan 0.000 0.483 36 Q N -1.458 118.293 119.800 -0.083 0.000 2.630 36 Q HA 0.785 5.097 4.340 -0.047 0.000 0.295 36 Q C -0.338 175.191 176.000 -0.786 0.000 0.944 36 Q CA -0.648 54.898 55.803 -0.430 0.000 0.766 36 Q CB 1.895 30.443 28.738 -0.317 0.000 1.471 36 Q HN 1.993 nan 8.270 nan 0.000 0.416 37 G N 0.390 108.307 108.800 -1.472 0.000 2.356 37 G HA2 0.380 4.312 3.960 -0.047 0.000 0.281 37 G HA3 0.380 4.312 3.960 -0.047 0.000 0.281 37 G C -2.058 172.188 174.900 -1.091 0.000 1.246 37 G CA -0.528 43.866 45.100 -1.177 0.000 0.889 37 G HN 0.640 nan 8.290 nan 0.000 0.486 38 D N -0.777 119.328 120.400 -0.491 0.000 2.575 38 D HA 0.662 5.274 4.640 -0.047 0.000 0.236 38 D C -1.033 175.162 176.300 -0.175 0.000 1.075 38 D CA -0.346 53.432 54.000 -0.370 0.000 0.860 38 D CB 2.817 43.334 40.800 -0.471 0.000 1.475 38 D HN 0.468 nan 8.370 nan 0.000 0.474 39 L N 1.537 122.570 121.223 -0.317 0.000 2.410 39 L HA 0.603 4.915 4.340 -0.047 0.000 0.270 39 L C -1.939 174.816 176.870 -0.193 0.000 0.983 39 L CA -0.468 54.339 54.840 -0.054 0.000 0.822 39 L CB 1.349 43.453 42.059 0.075 0.000 1.285 39 L HN 0.440 nan 8.230 nan 0.000 0.409 40 W N 5.606 127.073 121.300 0.279 0.000 2.656 40 W HA 0.746 5.376 4.660 -0.050 0.000 0.327 40 W C -1.233 175.448 176.519 0.270 0.000 1.041 40 W CA -0.739 56.755 57.345 0.250 0.000 1.229 40 W CB 2.229 31.863 29.460 0.290 0.000 1.397 40 W HN 0.270 nan 8.180 nan 0.000 0.479 41 V N 2.830 122.806 119.914 0.103 0.000 2.841 41 V HA 0.469 4.561 4.120 -0.047 0.000 0.310 41 V C -0.568 175.447 176.094 -0.131 0.000 1.090 41 V CA -1.129 61.117 62.300 -0.089 0.000 0.930 41 V CB 2.538 34.042 31.823 -0.532 0.000 1.014 41 V HN 0.429 nan 8.190 nan 0.000 0.425 42 K N 4.276 124.469 120.400 -0.344 0.000 2.601 42 K HA 0.491 4.783 4.320 -0.047 0.000 0.249 42 K C -1.226 175.239 176.600 -0.225 0.000 0.966 42 K CA -0.707 55.396 56.287 -0.307 0.000 0.827 42 K CB 1.466 33.626 32.500 -0.567 0.000 1.178 42 K HN 0.472 nan 8.250 nan 0.000 0.437 43 L N 5.228 126.395 121.223 -0.094 0.000 2.483 43 L HA 0.090 4.402 4.340 -0.047 0.000 0.275 43 L C -0.967 175.856 176.870 -0.077 0.000 1.220 43 L CA -0.554 54.242 54.840 -0.073 0.000 0.833 43 L CB 0.290 42.331 42.059 -0.031 0.000 1.102 43 L HN 0.722 nan 8.230 nan 0.000 0.490 44 P HA 0.008 nan 4.420 nan 0.000 0.245 44 P C 0.175 177.402 177.300 -0.121 0.000 1.199 44 P CA 0.514 63.562 63.100 -0.087 0.000 0.807 44 P CB 0.510 32.170 31.700 -0.068 0.000 1.002 45 N N -0.607 118.070 118.700 -0.038 0.000 2.381 45 N HA 0.128 4.840 4.740 -0.047 0.000 0.257 45 N C -0.516 175.127 175.510 0.220 0.000 1.409 45 N CA -0.241 52.893 53.050 0.141 0.000 0.836 45 N CB -0.661 37.967 38.487 0.236 0.000 1.384 45 N HN 0.067 nan 8.380 nan 0.000 0.490 46 L N 1.070 122.279 121.223 -0.024 0.000 2.325 46 L HA 0.766 5.078 4.340 -0.047 0.000 0.278 46 L C -0.858 175.941 176.870 -0.119 0.000 1.023 46 L CA -1.163 53.537 54.840 -0.233 0.000 0.811 46 L CB 0.920 42.568 42.059 -0.685 0.000 1.249 46 L HN 0.142 nan 8.230 nan 0.000 0.431 47 F N 0.428 120.466 119.950 0.148 0.000 2.719 47 F HA 0.536 5.036 4.527 -0.045 0.000 0.309 47 F C -1.486 174.676 175.800 0.604 0.000 1.138 47 F CA -1.097 57.144 58.000 0.401 0.000 0.943 47 F CB 1.583 40.757 39.000 0.290 0.000 1.304 47 F HN 0.339 nan 8.300 nan 0.000 0.445 48 N N 2.120 121.394 118.700 0.956 0.000 2.519 48 N HA 0.147 4.859 4.740 -0.047 0.000 0.286 48 N C -2.362 173.719 175.510 0.953 0.000 1.079 48 N CA -0.219 53.293 53.050 0.770 0.000 0.878 48 N CB 1.831 40.616 38.487 0.496 0.000 1.375 48 N HN 0.923 nan 8.380 nan 0.000 0.514 49 W N 5.932 127.632 121.300 0.666 0.000 2.318 49 W HA 0.284 4.932 4.660 -0.021 0.000 0.315 49 W C -1.349 175.515 176.519 0.575 0.000 1.033 49 W CA -0.440 57.225 57.345 0.533 0.000 1.275 49 W CB 0.343 30.009 29.460 0.344 0.000 1.250 49 W HN 0.631 nan 8.180 nan 0.000 0.421 50 H N 7.125 126.410 119.070 0.358 0.000 2.718 50 H HA 0.302 4.829 4.556 -0.048 0.000 0.295 50 H C -0.141 175.294 175.328 0.179 0.000 1.051 50 H CA -0.656 55.591 56.048 0.332 0.000 1.260 50 H CB 0.759 30.771 29.762 0.416 0.000 1.403 50 H HN 0.193 nan 8.280 nan 0.000 0.488 51 M N 3.527 123.439 119.600 0.521 0.000 2.211 51 M HA 0.091 4.543 4.480 -0.047 0.000 0.356 51 M C 0.929 177.360 176.300 0.217 0.000 1.216 51 M CA -0.056 55.452 55.300 0.347 0.000 1.134 51 M CB 1.505 34.402 32.600 0.494 0.000 1.564 51 M HN 0.694 nan 8.290 nan 0.000 0.463 52 T N -1.780 112.772 114.554 -0.002 0.000 2.959 52 T HA 0.242 4.564 4.350 -0.047 0.000 0.254 52 T C 0.487 175.182 174.700 -0.008 0.000 1.003 52 T CA -0.056 62.026 62.100 -0.030 0.000 0.950 52 T CB 0.713 69.492 68.868 -0.148 0.000 1.090 52 T HN 0.577 nan 8.240 nan 0.000 0.503 53 Q N 0.951 120.752 119.800 0.001 0.000 2.345 53 Q HA 0.356 4.668 4.340 -0.047 0.000 0.275 53 Q C -2.508 173.535 176.000 0.071 0.000 1.063 53 Q CA -2.044 53.765 55.803 0.011 0.000 0.819 53 Q CB 2.782 31.501 28.738 -0.031 0.000 1.356 53 Q HN -0.020 nan 8.270 nan 0.000 0.418 54 P HA -0.015 nan 4.420 nan 0.000 0.231 54 P C -0.500 176.805 177.300 0.008 0.000 1.168 54 P CA 0.840 63.954 63.100 0.023 0.000 0.779 54 P CB 0.876 32.588 31.700 0.020 0.000 0.844 55 D N -0.391 120.036 120.400 0.045 0.000 2.645 55 D HA 0.184 4.796 4.640 -0.047 0.000 0.228 55 D C -0.666 175.688 176.300 0.090 0.000 1.148 55 D CA -0.529 53.484 54.000 0.022 0.000 0.860 55 D CB 2.018 42.827 40.800 0.015 0.000 1.548 55 D HN -0.053 nan 8.370 nan 0.000 0.460 56 E N 0.554 120.800 120.200 0.077 0.000 2.229 56 E HA 0.406 4.728 4.350 -0.047 0.000 0.283 56 E C -0.980 175.684 176.600 0.107 0.000 1.030 56 E CA -0.293 56.186 56.400 0.133 0.000 0.836 56 E CB 0.586 30.360 29.700 0.123 0.000 1.068 56 E HN 0.455 nan 8.360 nan 0.000 0.401 57 S N 4.170 119.983 115.700 0.188 0.000 2.541 57 S HA 0.597 5.038 4.470 -0.047 0.000 0.271 57 S C -0.753 173.951 174.600 0.173 0.000 1.133 57 S CA -0.931 57.326 58.200 0.096 0.000 0.876 57 S CB 0.977 64.374 63.200 0.328 0.000 1.105 57 S HN 0.454 nan 8.310 nan 0.000 0.470 58 I N 1.844 122.410 120.570 -0.008 0.000 2.545 58 I HA 0.478 4.620 4.170 -0.047 0.000 0.292 58 I C -1.193 175.070 176.117 0.243 0.000 1.040 58 I CA -0.853 60.537 61.300 0.150 0.000 1.068 58 I CB 1.971 39.996 38.000 0.043 0.000 1.251 58 I HN 0.525 nan 8.210 nan 0.000 0.424 59 L N 6.563 128.064 121.223 0.464 0.000 2.349 59 L HA 0.634 4.946 4.340 -0.047 0.000 0.278 59 L C -1.089 176.046 176.870 0.442 0.000 0.996 59 L CA -0.746 54.378 54.840 0.473 0.000 0.825 59 L CB 2.152 44.543 42.059 0.554 0.000 1.243 59 L HN 0.275 nan 8.230 nan 0.000 0.412 60 V N 1.959 122.003 119.914 0.217 0.000 2.588 60 V HA 0.440 4.532 4.120 -0.047 0.000 0.304 60 V C -0.292 175.744 176.094 -0.098 0.000 1.042 60 V CA -0.540 61.819 62.300 0.098 0.000 0.877 60 V CB 2.047 33.974 31.823 0.173 0.000 0.996 60 V HN 0.730 nan 8.190 nan 0.000 0.425 61 S N 2.048 117.442 115.700 -0.510 0.000 2.498 61 S HA 0.423 4.865 4.470 -0.047 0.000 0.317 61 S C 0.137 174.685 174.600 -0.086 0.000 1.090 61 S CA -0.604 57.331 58.200 -0.442 0.000 1.089 61 S CB 1.172 63.813 63.200 -0.932 0.000 0.997 61 S HN 0.917 nan 8.310 nan 0.000 0.470 62 D N 3.013 123.477 120.400 0.107 0.000 2.388 62 D HA 0.284 4.896 4.640 -0.047 0.000 0.221 62 D C 1.340 177.708 176.300 0.113 0.000 1.133 62 D CA 0.375 54.477 54.000 0.171 0.000 0.831 62 D CB -0.197 40.767 40.800 0.273 0.000 0.962 62 D HN 0.912 nan 8.370 nan 0.000 0.502 63 G N 0.629 109.466 108.800 0.062 0.000 2.241 63 G HA2 -0.373 3.558 3.960 -0.047 0.000 0.244 63 G HA3 -0.373 3.558 3.960 -0.047 0.000 0.244 63 G C 0.944 175.901 174.900 0.095 0.000 0.998 63 G CA 0.487 45.632 45.100 0.075 0.000 0.621 63 G HN 0.546 nan 8.290 nan 0.000 0.519 64 K N -0.889 119.582 120.400 0.119 0.000 2.556 64 K HA 0.284 4.576 4.320 -0.047 0.000 0.201 64 K C 0.177 176.900 176.600 0.206 0.000 1.423 64 K CA 1.010 57.395 56.287 0.164 0.000 1.010 64 K CB 0.777 33.397 32.500 0.200 0.000 1.409 64 K HN 0.259 nan 8.250 nan 0.000 0.538 65 T N 1.484 116.090 114.554 0.087 0.000 2.856 65 T HA 0.421 4.743 4.350 -0.047 0.000 0.283 65 T C -1.586 172.940 174.700 -0.291 0.000 1.008 65 T CA -0.623 61.362 62.100 -0.192 0.000 0.997 65 T CB 1.881 70.472 68.868 -0.461 0.000 0.992 65 T HN 0.086 nan 8.240 nan 0.000 0.454 66 L N 3.419 124.400 121.223 -0.404 0.000 2.287 66 L HA 0.680 4.992 4.340 -0.047 0.000 0.287 66 L C -1.842 174.793 176.870 -0.393 0.000 1.022 66 L CA -0.585 54.087 54.840 -0.278 0.000 0.814 66 L CB 0.415 42.371 42.059 -0.171 0.000 1.217 66 L HN 0.648 nan 8.230 nan 0.000 0.420 67 W N 5.280 126.466 121.300 -0.189 0.000 2.520 67 W HA 0.517 5.150 4.660 -0.045 0.000 0.323 67 W C -0.873 175.522 176.519 -0.207 0.000 1.062 67 W CA -0.451 56.696 57.345 -0.330 0.000 1.215 67 W CB 1.231 30.240 29.460 -0.752 0.000 1.340 67 W HN 0.406 nan 8.180 nan 0.000 0.516 68 F N 4.889 124.793 119.950 -0.076 0.000 2.477 68 F HA 0.472 4.972 4.527 -0.045 0.000 0.335 68 F C -1.582 174.259 175.800 0.069 0.000 1.130 68 F CA -1.946 56.060 58.000 0.010 0.000 0.948 68 F CB 0.752 39.765 39.000 0.022 0.000 1.154 68 F HN 0.390 nan 8.300 nan 0.000 0.439 69 Y N 6.894 126.671 120.300 -0.871 0.000 2.376 69 Y HA 0.419 4.940 4.550 -0.049 0.000 0.340 69 Y C -1.067 174.390 175.900 -0.739 0.000 0.965 69 Y CA -0.970 56.779 58.100 -0.586 0.000 1.078 69 Y CB 1.000 39.344 38.460 -0.193 0.000 1.193 69 Y HN 0.641 nan 8.280 nan 0.000 0.452 70 N N 8.407 126.798 118.700 -0.516 0.000 2.706 70 N HA 0.302 5.014 4.740 -0.047 0.000 0.240 70 N C -2.439 172.840 175.510 -0.384 0.000 1.039 70 N CA -2.511 50.300 53.050 -0.399 0.000 0.888 70 N CB 1.687 40.158 38.487 -0.027 0.000 1.128 70 N HN 0.446 nan 8.380 nan 0.000 0.512 71 P HA -0.104 nan 4.420 nan 0.000 0.217 71 P C 1.213 178.478 177.300 -0.059 0.000 1.148 71 P CA 0.767 63.585 63.100 -0.470 0.000 0.828 71 P CB 0.062 31.527 31.700 -0.391 0.000 0.783 72 F N 0.931 120.813 119.950 -0.114 0.000 2.126 72 F HA -0.148 4.351 4.527 -0.047 0.000 0.299 72 F C 1.619 177.423 175.800 0.007 0.000 1.096 72 F CA 1.467 59.451 58.000 -0.028 0.000 1.255 72 F CB -0.464 38.534 39.000 -0.003 0.000 0.997 72 F HN -0.196 nan 8.300 nan 0.000 0.479 73 V N -2.565 117.336 119.914 -0.021 0.000 3.376 73 V HA 0.259 4.351 4.120 -0.047 0.000 0.313 73 V C 0.175 176.271 176.094 0.005 0.000 1.393 73 V CA 0.156 62.413 62.300 -0.071 0.000 1.125 73 V CB -0.912 30.941 31.823 0.050 0.000 1.037 73 V HN 0.391 nan 8.190 nan 0.000 0.440 74 E N 0.426 120.652 120.200 0.043 0.000 2.269 74 E HA -0.258 4.064 4.350 -0.047 0.000 0.223 74 E C -0.246 176.469 176.600 0.192 0.000 1.244 74 E CA 0.747 57.236 56.400 0.149 0.000 0.713 74 E CB -1.501 28.245 29.700 0.077 0.000 1.178 74 E HN 0.920 nan 8.360 nan 0.000 0.370 75 Q N -0.644 119.295 119.800 0.233 0.000 2.389 75 Q HA 0.790 5.102 4.340 -0.047 0.000 0.277 75 Q C -0.862 175.310 176.000 0.287 0.000 1.082 75 Q CA -0.520 55.413 55.803 0.215 0.000 0.810 75 Q CB 2.574 31.408 28.738 0.160 0.000 1.374 75 Q HN 0.235 nan 8.270 nan 0.000 0.422 76 A N 1.097 124.060 122.820 0.238 0.000 2.454 76 A HA 0.918 5.210 4.320 -0.047 0.000 0.302 76 A C -0.932 176.760 177.584 0.181 0.000 1.079 76 A CA -0.537 51.627 52.037 0.212 0.000 0.731 76 A CB 2.096 21.224 19.000 0.215 0.000 1.299 76 A HN 0.535 nan 8.150 nan 0.000 0.413 77 T N 0.688 115.340 114.554 0.163 0.000 2.893 77 T HA 0.710 5.032 4.350 -0.047 0.000 0.293 77 T C -0.514 174.160 174.700 -0.042 0.000 1.027 77 T CA 0.090 62.242 62.100 0.086 0.000 0.988 77 T CB 1.684 70.625 68.868 0.121 0.000 1.043 77 T HN 1.424 nan 8.240 nan 0.000 0.461 78 A N 2.346 125.033 122.820 -0.223 0.000 2.355 78 A HA 0.922 5.213 4.320 -0.047 0.000 0.317 78 A C 0.067 177.333 177.584 -0.531 0.000 1.094 78 A CA -0.760 50.920 52.037 -0.595 0.000 0.764 78 A CB 1.049 19.434 19.000 -1.024 0.000 1.230 78 A HN 0.906 nan 8.150 nan 0.000 0.448 79 T N -1.688 112.535 114.554 -0.552 0.000 2.864 79 T HA 0.620 4.942 4.350 -0.047 0.000 0.299 79 T C -0.708 173.725 174.700 -0.446 0.000 1.166 79 T CA -0.684 61.146 62.100 -0.449 0.000 1.007 79 T CB 0.604 69.330 68.868 -0.236 0.000 1.219 79 T HN 0.594 nan 8.240 nan 0.000 0.506 80 W N 1.494 122.675 121.300 -0.198 0.000 2.210 80 W HA 0.349 4.976 4.660 -0.055 0.000 0.330 80 W C 1.590 178.010 176.519 -0.166 0.000 1.334 80 W CA -0.959 56.281 57.345 -0.174 0.000 1.227 80 W CB 0.539 29.928 29.460 -0.118 0.000 1.178 80 W HN 0.648 nan 8.180 nan 0.000 0.560 81 L N 4.533 125.828 121.223 0.120 0.000 2.042 81 L HA -0.275 4.037 4.340 -0.047 0.000 0.210 81 L C 2.527 179.392 176.870 -0.008 0.000 1.076 81 L CA 2.080 56.914 54.840 -0.010 0.000 0.749 81 L CB -0.687 41.367 42.059 -0.008 0.000 0.893 81 L HN 0.532 nan 8.230 nan 0.000 0.432 82 K N -1.607 118.823 120.400 0.049 0.000 2.103 82 K HA -0.209 4.083 4.320 -0.047 0.000 0.207 82 K C 1.553 178.156 176.600 0.005 0.000 1.048 82 K CA 1.816 58.114 56.287 0.018 0.000 0.930 82 K CB -0.717 31.775 32.500 -0.014 0.000 0.716 82 K HN 0.303 nan 8.250 nan 0.000 0.444 83 D N 1.443 121.867 120.400 0.039 0.000 2.117 83 D HA -0.063 4.549 4.640 -0.047 0.000 0.198 83 D C 2.046 178.326 176.300 -0.032 0.000 0.982 83 D CA 1.610 55.621 54.000 0.018 0.000 0.828 83 D CB -0.215 40.627 40.800 0.069 0.000 0.967 83 D HN 0.433 nan 8.370 nan 0.000 0.464 84 A N 0.354 123.138 122.820 -0.060 0.000 2.066 84 A HA -0.072 4.220 4.320 -0.047 0.000 0.218 84 A C 2.122 179.621 177.584 -0.142 0.000 1.157 84 A CA 1.963 53.935 52.037 -0.107 0.000 0.670 84 A CB -0.420 18.503 19.000 -0.129 0.000 0.804 84 A HN 0.359 nan 8.150 nan 0.000 0.453 85 T N -3.612 110.854 114.554 -0.146 0.000 3.023 85 T HA 0.367 4.689 4.350 -0.047 0.000 0.253 85 T C 1.047 175.721 174.700 -0.043 0.000 1.038 85 T CA 0.410 62.416 62.100 -0.156 0.000 0.962 85 T CB -0.202 68.497 68.868 -0.281 0.000 1.018 85 T HN 0.460 nan 8.240 nan 0.000 0.521 86 G N 1.643 110.423 108.800 -0.034 0.000 2.391 86 G HA2 0.275 4.207 3.960 -0.047 0.000 0.234 86 G HA3 0.275 4.207 3.960 -0.047 0.000 0.234 86 G C 0.217 175.097 174.900 -0.033 0.000 1.284 86 G CA -0.315 44.772 45.100 -0.021 0.000 0.873 86 G HN 0.342 nan 8.290 nan 0.000 0.549 87 N N -1.076 117.603 118.700 -0.034 0.000 2.725 87 N HA -0.182 4.530 4.740 -0.047 0.000 0.249 87 N C 0.567 176.055 175.510 -0.037 0.000 1.103 87 N CA 1.731 54.749 53.050 -0.054 0.000 0.707 87 N CB -1.446 36.999 38.487 -0.069 0.000 1.043 87 N HN 1.125 nan 8.380 nan 0.000 0.553 88 T N -5.201 109.342 114.554 -0.019 0.000 2.930 88 T HA 0.639 4.961 4.350 -0.047 0.000 0.290 88 T C -2.125 172.530 174.700 -0.075 0.000 1.052 88 T CA -1.798 60.278 62.100 -0.041 0.000 1.017 88 T CB 2.859 71.679 68.868 -0.079 0.000 1.137 88 T HN -0.331 nan 8.240 nan 0.000 0.511 89 P HA 0.038 nan 4.420 nan 0.000 0.223 89 P C 1.051 178.088 177.300 -0.439 0.000 1.144 89 P CA 0.307 63.057 63.100 -0.583 0.000 0.783 89 P CB -0.175 30.782 31.700 -1.238 0.000 0.771 90 F N 0.270 119.980 119.950 -0.400 0.000 2.120 90 F HA -0.252 4.199 4.527 -0.127 0.000 0.300 90 F C 1.934 177.601 175.800 -0.221 0.000 1.095 90 F CA 1.627 59.453 58.000 -0.290 0.000 1.249 90 F CB -0.468 38.414 39.000 -0.198 0.000 0.995 90 F HN -0.186 nan 8.300 nan 0.000 0.480 91 M N -0.058 119.499 119.600 -0.071 0.000 2.267 91 M HA -0.185 4.267 4.480 -0.047 0.000 0.263 91 M C 2.211 178.362 176.300 -0.249 0.000 1.063 91 M CA 1.296 56.523 55.300 -0.121 0.000 1.090 91 M CB -1.576 30.993 32.600 -0.052 0.000 1.392 91 M HN 0.265 nan 8.290 nan 0.000 0.422 92 L N -1.138 119.848 121.223 -0.395 0.000 2.275 92 L HA -0.124 4.188 4.340 -0.047 0.000 0.215 92 L C 2.336 179.076 176.870 -0.218 0.000 1.119 92 L CA 0.887 55.434 54.840 -0.488 0.000 0.790 92 L CB -0.371 41.134 42.059 -0.924 0.000 0.919 92 L HN 0.246 nan 8.230 nan 0.000 0.443 93 I N -1.191 119.191 120.570 -0.312 0.000 3.616 93 I HA 0.047 4.189 4.170 -0.047 0.000 0.296 93 I C 2.421 178.360 176.117 -0.297 0.000 1.226 93 I CA 0.408 61.554 61.300 -0.257 0.000 1.394 93 I CB 0.261 38.077 38.000 -0.307 0.000 1.171 93 I HN 0.060 nan 8.210 nan 0.000 0.442 94 A N 1.826 124.369 122.820 -0.461 0.000 2.119 94 A HA -0.012 4.280 4.320 -0.047 0.000 0.217 94 A C 1.172 178.664 177.584 -0.154 0.000 1.153 94 A CA 0.843 52.648 52.037 -0.387 0.000 0.692 94 A CB -0.241 18.453 19.000 -0.509 0.000 0.799 94 A HN 0.618 nan 8.150 nan 0.000 0.458 95 R N -3.002 117.435 120.500 -0.105 0.000 2.829 95 R HA 0.494 4.806 4.340 -0.047 0.000 0.267 95 R C -1.516 174.798 176.300 0.024 0.000 1.051 95 R CA -0.649 55.433 56.100 -0.030 0.000 0.927 95 R CB 0.376 30.669 30.300 -0.012 0.000 1.292 95 R HN -0.014 nan 8.270 nan 0.000 0.445 96 N N 0.383 119.114 118.700 0.052 0.000 2.791 96 N HA 0.152 4.864 4.740 -0.047 0.000 0.265 96 N C -1.523 174.056 175.510 0.114 0.000 1.580 96 N CA -0.323 52.793 53.050 0.110 0.000 0.809 96 N CB 1.135 39.659 38.487 0.062 0.000 1.178 96 N HN 0.488 nan 8.380 nan 0.000 0.499 97 Q N 0.798 120.688 119.800 0.150 0.000 2.348 97 Q HA 0.284 4.596 4.340 -0.047 0.000 0.265 97 Q C 0.453 176.590 176.000 0.229 0.000 0.998 97 Q CA -0.427 55.454 55.803 0.130 0.000 0.831 97 Q CB 1.565 30.349 28.738 0.077 0.000 1.251 97 Q HN 0.377 nan 8.270 nan 0.000 0.456 98 S N 1.058 116.870 115.700 0.186 0.000 2.420 98 S HA -0.204 4.238 4.470 -0.047 0.000 0.237 98 S C 1.960 176.696 174.600 0.226 0.000 1.023 98 S CA 1.690 60.022 58.200 0.219 0.000 0.991 98 S CB -0.011 63.247 63.200 0.096 0.000 0.792 98 S HN 0.795 nan 8.310 nan 0.000 0.488 99 S N 2.369 118.154 115.700 0.142 0.000 2.370 99 S HA -0.194 4.248 4.470 -0.047 0.000 0.226 99 S C 1.394 176.051 174.600 0.094 0.000 1.033 99 S CA 1.325 59.581 58.200 0.095 0.000 1.011 99 S CB -0.572 62.658 63.200 0.050 0.000 0.852 99 S HN 0.418 nan 8.310 nan 0.000 0.457 100 D N 0.875 121.328 120.400 0.089 0.000 2.144 100 D HA -0.092 4.520 4.640 -0.047 0.000 0.199 100 D C 1.435 177.757 176.300 0.037 0.000 0.984 100 D CA 1.130 55.133 54.000 0.004 0.000 0.834 100 D CB -0.440 40.293 40.800 -0.112 0.000 0.955 100 D HN 0.638 nan 8.370 nan 0.000 0.465 101 W N 1.467 122.840 121.300 0.123 0.000 2.425 101 W HA -0.046 4.646 4.660 0.054 0.000 0.277 101 W C 2.398 179.018 176.519 0.168 0.000 1.231 101 W CA 0.111 57.553 57.345 0.161 0.000 1.248 101 W CB -0.251 29.249 29.460 0.067 0.000 1.117 101 W HN -0.064 nan 8.180 nan 0.000 0.568 102 Q N 0.331 120.293 119.800 0.270 0.000 2.364 102 Q HA -0.147 4.165 4.340 -0.047 0.000 0.207 102 Q C 1.584 177.625 176.000 0.068 0.000 0.970 102 Q CA 1.099 56.995 55.803 0.156 0.000 0.888 102 Q CB -0.550 28.248 28.738 0.099 0.000 0.951 102 Q HN 0.556 nan 8.270 nan 0.000 0.469 103 Q N -0.663 119.132 119.800 -0.008 0.000 2.472 103 Q HA 0.004 4.316 4.340 -0.047 0.000 0.208 103 Q C -0.444 175.318 176.000 -0.398 0.000 0.958 103 Q CA 0.459 56.106 55.803 -0.260 0.000 0.932 103 Q CB 0.329 28.779 28.738 -0.479 0.000 1.007 103 Q HN 0.293 nan 8.270 nan 0.000 0.508 104 Y N -0.829 119.483 120.300 0.020 0.000 2.545 104 Y HA 0.334 4.738 4.550 -0.244 0.000 0.348 104 Y C -0.442 175.510 175.900 0.086 0.000 1.002 104 Y CA -1.308 56.814 58.100 0.038 0.000 1.039 104 Y CB 1.413 39.880 38.460 0.013 0.000 1.271 104 Y HN -0.169 nan 8.280 nan 0.000 0.467 105 N N 1.586 120.441 118.700 0.258 0.000 2.443 105 N HA 0.645 5.357 4.740 -0.047 0.000 0.295 105 N C -1.582 174.061 175.510 0.222 0.000 1.076 105 N CA -0.613 52.553 53.050 0.194 0.000 0.919 105 N CB 1.657 40.224 38.487 0.133 0.000 1.176 105 N HN 0.554 nan 8.380 nan 0.000 0.487 106 I N 0.822 121.515 120.570 0.205 0.000 2.730 106 I HA 0.444 4.586 4.170 -0.047 0.000 0.298 106 I C -1.395 174.824 176.117 0.170 0.000 1.089 106 I CA -0.623 60.810 61.300 0.221 0.000 1.041 106 I CB 1.254 39.427 38.000 0.288 0.000 1.235 106 I HN 0.393 nan 8.210 nan 0.000 0.423 107 K N 6.164 126.657 120.400 0.155 0.000 2.464 107 K HA 0.431 4.723 4.320 -0.047 0.000 0.253 107 K C -1.596 175.014 176.600 0.016 0.000 0.933 107 K CA -0.733 55.600 56.287 0.077 0.000 0.801 107 K CB 2.477 35.009 32.500 0.052 0.000 1.271 107 K HN 0.559 nan 8.250 nan 0.000 0.430 108 Q N 2.310 122.054 119.800 -0.093 0.000 2.397 108 Q HA 0.364 4.676 4.340 -0.047 0.000 0.275 108 Q C -1.605 174.232 176.000 -0.273 0.000 1.090 108 Q CA -0.757 54.836 55.803 -0.350 0.000 0.809 108 Q CB 1.936 30.358 28.738 -0.526 0.000 1.362 108 Q HN 0.509 nan 8.270 nan 0.000 0.431 109 N N 1.776 120.276 118.700 -0.334 0.000 2.594 109 N HA 0.331 5.043 4.740 -0.047 0.000 0.280 109 N C -0.054 175.322 175.510 -0.223 0.000 1.156 109 N CA 1.104 54.032 53.050 -0.203 0.000 0.831 109 N CB 1.198 39.610 38.487 -0.125 0.000 1.379 109 N HN 0.989 nan 8.380 nan 0.000 0.536 110 G N 3.666 112.348 108.800 -0.195 0.000 2.561 110 G HA2 -0.336 3.595 3.960 -0.047 0.000 0.289 110 G HA3 -0.336 3.595 3.960 -0.047 0.000 0.289 110 G C 0.250 175.055 174.900 -0.159 0.000 1.169 110 G CA 0.598 45.620 45.100 -0.131 0.000 0.980 110 G HN 0.547 nan 8.290 nan 0.000 0.550 111 D N 2.147 122.520 120.400 -0.045 0.000 2.349 111 D HA 0.176 4.788 4.640 -0.047 0.000 0.215 111 D C 0.308 176.683 176.300 0.126 0.000 1.016 111 D CA 0.571 54.642 54.000 0.118 0.000 0.870 111 D CB 0.007 40.896 40.800 0.148 0.000 0.917 111 D HN 0.399 nan 8.370 nan 0.000 0.524 112 D N 0.407 120.740 120.400 -0.112 0.000 2.249 112 D HA 0.213 4.825 4.640 -0.047 0.000 0.246 112 D C -0.260 175.874 176.300 -0.277 0.000 1.114 112 D CA -0.029 53.937 54.000 -0.057 0.000 0.854 112 D CB 0.956 41.721 40.800 -0.058 0.000 1.132 112 D HN -0.108 nan 8.370 nan 0.000 0.461 113 F N 0.591 120.572 119.950 0.052 0.000 2.563 113 F HA 0.405 4.907 4.527 -0.042 0.000 0.316 113 F C 0.095 175.931 175.800 0.060 0.000 1.076 113 F CA -1.026 57.015 58.000 0.069 0.000 0.921 113 F CB 1.832 40.893 39.000 0.102 0.000 1.209 113 F HN -0.069 nan 8.300 nan 0.000 0.462 114 V N 4.156 124.209 119.914 0.231 0.000 2.483 114 V HA 0.474 4.566 4.120 -0.047 0.000 0.297 114 V C -0.952 175.265 176.094 0.206 0.000 1.027 114 V CA -0.615 61.787 62.300 0.169 0.000 0.855 114 V CB 1.677 33.562 31.823 0.103 0.000 0.995 114 V HN 0.445 nan 8.190 nan 0.000 0.424 115 L N 4.356 125.714 121.223 0.224 0.000 2.305 115 L HA 0.659 4.971 4.340 -0.047 0.000 0.284 115 L C 0.332 177.365 176.870 0.271 0.000 1.013 115 L CA 0.205 55.171 54.840 0.210 0.000 0.819 115 L CB 1.992 44.068 42.059 0.029 0.000 1.227 115 L HN 0.620 nan 8.230 nan 0.000 0.417 116 T N 4.201 118.923 114.554 0.279 0.000 2.809 116 T HA 0.422 4.744 4.350 -0.047 0.000 0.296 116 T C -2.559 172.281 174.700 0.233 0.000 1.015 116 T CA -1.387 60.852 62.100 0.233 0.000 0.954 116 T CB 1.426 70.382 68.868 0.147 0.000 0.950 116 T HN 0.200 nan 8.240 nan 0.000 0.450 117 P HA 0.125 nan 4.420 nan 0.000 0.265 117 P C 0.624 177.890 177.300 -0.057 0.000 1.193 117 P CA -0.124 62.918 63.100 -0.096 0.000 0.765 117 P CB 0.695 32.322 31.700 -0.122 0.000 0.823 118 K N 2.029 122.367 120.400 -0.103 0.000 2.217 118 K HA 0.029 4.321 4.320 -0.047 0.000 0.202 118 K C 0.942 177.514 176.600 -0.047 0.000 1.051 118 K CA 0.530 56.791 56.287 -0.044 0.000 0.952 118 K CB -0.031 32.446 32.500 -0.039 0.000 0.736 118 K HN 0.520 nan 8.250 nan 0.000 0.453 119 A N 0.441 123.214 122.820 -0.079 0.000 2.322 119 A HA 0.451 4.743 4.320 -0.047 0.000 0.269 119 A C 1.021 178.582 177.584 -0.038 0.000 1.094 119 A CA 0.376 52.377 52.037 -0.060 0.000 0.807 119 A CB 0.602 19.555 19.000 -0.079 0.000 1.047 119 A HN 0.327 nan 8.150 nan 0.000 0.487 120 S N 0.765 116.451 115.700 -0.024 0.000 2.517 120 S HA 0.046 4.488 4.470 -0.047 0.000 0.214 120 S C 0.852 175.443 174.600 -0.014 0.000 0.991 120 S CA 0.387 58.579 58.200 -0.012 0.000 0.906 120 S CB -0.158 63.039 63.200 -0.006 0.000 0.789 120 S HN 0.834 nan 8.310 nan 0.000 0.513 121 N N 1.473 120.159 118.700 -0.023 0.000 3.131 121 N HA 0.402 5.114 4.740 -0.047 0.000 0.312 121 N C 0.095 175.587 175.510 -0.030 0.000 1.433 121 N CA -0.123 52.913 53.050 -0.023 0.000 1.141 121 N CB 0.075 38.548 38.487 -0.023 0.000 1.431 121 N HN 0.201 nan 8.380 nan 0.000 0.523 122 G N -1.275 107.509 108.800 -0.027 0.000 3.042 122 G HA2 0.444 4.376 3.960 -0.047 0.000 0.278 122 G HA3 0.444 4.376 3.960 -0.047 0.000 0.278 122 G C 0.740 175.631 174.900 -0.016 0.000 1.371 122 G CA -0.258 44.823 45.100 -0.032 0.000 1.009 122 G HN 0.371 nan 8.290 nan 0.000 0.523 123 N N -1.069 117.621 118.700 -0.016 0.000 2.135 123 N HA 0.174 4.886 4.740 -0.047 0.000 0.186 123 N C 1.098 176.618 175.510 0.016 0.000 1.027 123 N CA 0.854 53.900 53.050 -0.007 0.000 0.849 123 N CB -0.379 38.097 38.487 -0.017 0.000 1.002 123 N HN 0.400 nan 8.380 nan 0.000 0.425 124 L N -0.072 121.170 121.223 0.032 0.000 2.322 124 L HA 0.325 4.637 4.340 -0.047 0.000 0.279 124 L C 1.251 178.165 176.870 0.073 0.000 1.036 124 L CA -0.412 54.472 54.840 0.072 0.000 0.807 124 L CB 1.995 44.127 42.059 0.121 0.000 1.226 124 L HN 0.299 nan 8.230 nan 0.000 0.433 125 K N 1.135 121.583 120.400 0.080 0.000 2.284 125 K HA 0.129 4.421 4.320 -0.047 0.000 0.198 125 K C 0.275 176.939 176.600 0.106 0.000 1.048 125 K CA 0.544 56.874 56.287 0.072 0.000 0.987 125 K CB 0.648 33.181 32.500 0.055 0.000 0.800 125 K HN 0.621 nan 8.250 nan 0.000 0.486 126 Q N -0.715 119.171 119.800 0.142 0.000 2.527 126 Q HA 0.236 4.548 4.340 -0.047 0.000 0.280 126 Q C -2.102 174.052 176.000 0.258 0.000 0.977 126 Q CA -0.776 55.135 55.803 0.179 0.000 0.837 126 Q CB 1.395 30.205 28.738 0.119 0.000 1.454 126 Q HN 0.043 nan 8.270 nan 0.000 0.387 127 F N 1.379 121.383 119.950 0.091 0.000 2.581 127 F HA 0.667 5.268 4.527 0.123 0.000 0.311 127 F C -1.149 174.706 175.800 0.092 0.000 1.113 127 F CA -0.129 57.920 58.000 0.082 0.000 0.935 127 F CB 2.150 41.168 39.000 0.030 0.000 1.232 127 F HN 0.522 nan 8.300 nan 0.000 0.445 128 T N 4.605 118.837 114.554 -0.536 0.000 2.907 128 T HA 0.795 5.117 4.350 -0.047 0.000 0.292 128 T C -1.297 173.150 174.700 -0.422 0.000 1.043 128 T CA -0.718 61.218 62.100 -0.274 0.000 1.003 128 T CB 1.833 70.632 68.868 -0.114 0.000 1.084 128 T HN 0.876 nan 8.240 nan 0.000 0.483 129 I N 1.688 122.238 120.570 -0.033 0.000 2.775 129 I HA 0.482 4.624 4.170 -0.047 0.000 0.295 129 I C -1.805 174.455 176.117 0.239 0.000 1.287 129 I CA -0.763 60.593 61.300 0.094 0.000 1.029 129 I CB 2.124 40.226 38.000 0.170 0.000 1.282 129 I HN 0.820 nan 8.210 nan 0.000 0.426 130 N N 7.093 125.929 118.700 0.227 0.000 2.443 130 N HA 0.504 5.216 4.740 -0.047 0.000 0.269 130 N C -2.131 173.547 175.510 0.279 0.000 0.985 130 N CA -0.215 52.993 53.050 0.263 0.000 0.921 130 N CB 2.223 40.826 38.487 0.194 0.000 1.195 130 N HN 0.482 nan 8.380 nan 0.000 0.492 131 V N 2.761 122.856 119.914 0.302 0.000 2.733 131 V HA 0.713 4.805 4.120 -0.047 0.000 0.306 131 V C 0.388 176.624 176.094 0.237 0.000 1.084 131 V CA -0.465 61.951 62.300 0.193 0.000 0.905 131 V CB 1.322 33.179 31.823 0.056 0.000 1.010 131 V HN 0.676 nan 8.190 nan 0.000 0.424 132 G N 4.663 113.592 108.800 0.215 0.000 2.634 132 G HA2 0.271 4.203 3.960 -0.047 0.000 0.255 132 G HA3 0.271 4.203 3.960 -0.047 0.000 0.255 132 G C 0.536 175.508 174.900 0.121 0.000 1.205 132 G CA -0.394 44.822 45.100 0.194 0.000 0.884 132 G HN 0.923 nan 8.290 nan 0.000 0.549 133 R N -0.255 120.309 120.500 0.107 0.000 2.152 133 R HA -0.094 4.218 4.340 -0.047 0.000 0.232 133 R C 1.758 178.086 176.300 0.047 0.000 1.117 133 R CA 1.427 57.573 56.100 0.077 0.000 0.981 133 R CB 0.024 30.364 30.300 0.067 0.000 0.870 133 R HN 0.724 nan 8.270 nan 0.000 0.451 134 D N -0.846 119.580 120.400 0.044 0.000 2.363 134 D HA -0.013 4.599 4.640 -0.047 0.000 0.226 134 D C 1.130 177.430 176.300 0.001 0.000 1.020 134 D CA 0.968 54.982 54.000 0.023 0.000 0.892 134 D CB 0.124 40.940 40.800 0.027 0.000 0.900 134 D HN 0.295 nan 8.370 nan 0.000 0.531 135 G N -0.554 108.242 108.800 -0.007 0.000 2.175 135 G HA2 -0.244 3.688 3.960 -0.047 0.000 0.244 135 G HA3 -0.244 3.688 3.960 -0.047 0.000 0.244 135 G C 0.297 175.134 174.900 -0.106 0.000 0.982 135 G CA 0.239 45.317 45.100 -0.037 0.000 0.641 135 G HN 0.432 nan 8.290 nan 0.000 0.527 136 T N 1.795 116.263 114.554 -0.143 0.000 2.737 136 T HA 0.506 4.828 4.350 -0.047 0.000 0.296 136 T C 0.888 175.316 174.700 -0.453 0.000 0.922 136 T CA 0.058 61.964 62.100 -0.323 0.000 1.079 136 T CB 0.801 69.486 68.868 -0.305 0.000 0.892 136 T HN 0.313 nan 8.240 nan 0.000 0.514 137 I N 4.328 124.641 120.570 -0.430 0.000 2.416 137 I HA 0.152 4.294 4.170 -0.047 0.000 0.288 137 I C 1.327 177.244 176.117 -0.333 0.000 1.051 137 I CA -0.445 60.704 61.300 -0.251 0.000 1.375 137 I CB 0.779 38.733 38.000 -0.076 0.000 1.407 137 I HN 0.760 nan 8.210 nan 0.000 0.516 138 H N 5.139 124.248 119.070 0.065 0.000 2.557 138 H HA 0.180 4.708 4.556 -0.047 0.000 0.281 138 H C 0.046 175.419 175.328 0.074 0.000 0.990 138 H CA 0.439 56.517 56.048 0.050 0.000 1.278 138 H CB 0.828 30.610 29.762 0.034 0.000 1.451 138 H HN 0.645 nan 8.280 nan 0.000 0.516 139 Q N -0.205 119.729 119.800 0.222 0.000 2.756 139 Q HA 0.430 4.742 4.340 -0.047 0.000 0.295 139 Q C -1.634 174.493 176.000 0.212 0.000 0.903 139 Q CA -1.044 54.830 55.803 0.118 0.000 0.768 139 Q CB 2.344 31.108 28.738 0.044 0.000 1.472 139 Q HN 0.075 nan 8.270 nan 0.000 0.416 140 F N -1.678 118.296 119.950 0.039 0.000 2.719 140 F HA 0.844 5.353 4.527 -0.031 0.000 0.309 140 F C -1.315 174.428 175.800 -0.096 0.000 1.138 140 F CA -0.368 57.547 58.000 -0.141 0.000 0.943 140 F CB 1.634 40.549 39.000 -0.142 0.000 1.304 140 F HN 0.910 nan 8.300 nan 0.000 0.445 141 S N 1.187 116.791 115.700 -0.161 0.000 2.550 141 S HA 0.947 5.389 4.470 -0.047 0.000 0.270 141 S C -1.622 172.941 174.600 -0.060 0.000 1.145 141 S CA -0.266 57.908 58.200 -0.043 0.000 0.852 141 S CB 1.560 64.713 63.200 -0.079 0.000 1.119 141 S HN 1.936 nan 8.310 nan 0.000 0.465 142 A N 1.512 124.427 122.820 0.158 0.000 2.356 142 A HA 0.776 5.068 4.320 -0.047 0.000 0.310 142 A C -1.075 176.597 177.584 0.147 0.000 1.075 142 A CA -0.764 51.421 52.037 0.246 0.000 0.746 142 A CB 1.624 20.834 19.000 0.351 0.000 1.221 142 A HN 1.146 nan 8.150 nan 0.000 0.443 143 V N 3.253 123.247 119.914 0.134 0.000 2.357 143 V HA 0.261 4.353 4.120 -0.047 0.000 0.284 143 V C 0.223 176.368 176.094 0.084 0.000 1.018 143 V CA -0.391 61.961 62.300 0.087 0.000 0.841 143 V CB 1.050 32.916 31.823 0.071 0.000 0.991 143 V HN 1.027 nan 8.190 nan 0.000 0.437 144 E N 2.409 122.646 120.200 0.063 0.000 2.369 144 E HA 0.143 4.465 4.350 -0.047 0.000 0.255 144 E C 0.466 177.087 176.600 0.036 0.000 1.172 144 E CA -0.517 55.912 56.400 0.048 0.000 0.932 144 E CB 0.752 30.473 29.700 0.036 0.000 1.040 144 E HN 0.515 nan 8.360 nan 0.000 0.454 145 Q N 1.159 120.975 119.800 0.026 0.000 2.135 145 Q HA -0.181 4.131 4.340 -0.047 0.000 0.204 145 Q C 0.795 176.805 176.000 0.016 0.000 0.981 145 Q CA 1.875 57.689 55.803 0.018 0.000 0.856 145 Q CB -0.293 28.451 28.738 0.010 0.000 0.902 145 Q HN 0.526 nan 8.270 nan 0.000 0.425 146 D N -1.323 119.086 120.400 0.015 0.000 2.358 146 D HA -0.059 4.553 4.640 -0.047 0.000 0.241 146 D C -0.001 176.307 176.300 0.014 0.000 1.094 146 D CA 0.765 54.772 54.000 0.012 0.000 0.907 146 D CB -0.147 40.659 40.800 0.010 0.000 0.893 146 D HN 0.155 nan 8.370 nan 0.000 0.528 147 D N -0.943 119.468 120.400 0.018 0.000 3.046 147 D HA -0.241 4.371 4.640 -0.047 0.000 0.210 147 D C -0.324 175.987 176.300 0.017 0.000 1.124 147 D CA 0.882 54.893 54.000 0.019 0.000 0.986 147 D CB -1.284 39.525 40.800 0.014 0.000 1.118 147 D HN 0.621 nan 8.370 nan 0.000 0.416 148 Q N 0.528 120.339 119.800 0.019 0.000 2.286 148 Q HA 0.298 4.610 4.340 -0.047 0.000 0.257 148 Q C -0.034 175.979 176.000 0.022 0.000 0.941 148 Q CA -0.431 55.381 55.803 0.016 0.000 0.912 148 Q CB 0.824 29.571 28.738 0.016 0.000 1.192 148 Q HN 0.222 nan 8.270 nan 0.000 0.410 149 R N 2.216 122.722 120.500 0.010 0.000 2.514 149 R HA 0.444 4.756 4.340 -0.047 0.000 0.301 149 R C -1.322 174.969 176.300 -0.015 0.000 0.962 149 R CA -0.393 55.712 56.100 0.009 0.000 0.882 149 R CB 1.458 31.756 30.300 -0.004 0.000 1.143 149 R HN 0.627 nan 8.270 nan 0.000 0.452 150 S N 1.797 117.498 115.700 0.002 0.000 2.566 150 S HA 0.315 4.757 4.470 -0.047 0.000 0.324 150 S C -1.034 173.469 174.600 -0.163 0.000 1.081 150 S CA -0.595 57.557 58.200 -0.079 0.000 1.105 150 S CB 1.730 64.971 63.200 0.069 0.000 0.981 150 S HN 0.547 nan 8.310 nan 0.000 0.464 151 S N 2.705 118.202 115.700 -0.337 0.000 2.475 151 S HA 0.627 5.069 4.470 -0.047 0.000 0.298 151 S C -1.189 173.053 174.600 -0.596 0.000 1.119 151 S CA -0.540 57.469 58.200 -0.318 0.000 1.085 151 S CB 0.467 63.552 63.200 -0.191 0.000 1.028 151 S HN 0.603 nan 8.310 nan 0.000 0.489 152 Y N 1.258 121.340 120.300 -0.363 0.000 2.409 152 Y HA 0.550 5.074 4.550 -0.044 0.000 0.343 152 Y C 0.068 175.752 175.900 -0.360 0.000 0.973 152 Y CA -0.884 56.967 58.100 -0.414 0.000 1.064 152 Y CB 1.652 39.601 38.460 -0.852 0.000 1.207 152 Y HN 0.476 nan 8.280 nan 0.000 0.452 153 Q N 3.091 122.885 119.800 -0.011 0.000 2.333 153 Q HA 0.576 4.888 4.340 -0.047 0.000 0.268 153 Q C -1.815 174.235 176.000 0.084 0.000 1.007 153 Q CA -0.314 55.498 55.803 0.015 0.000 0.810 153 Q CB 1.074 29.817 28.738 0.008 0.000 1.264 153 Q HN 0.728 nan 8.270 nan 0.000 0.452 154 L N 2.330 123.609 121.223 0.094 0.000 2.343 154 L HA 0.884 5.196 4.340 -0.047 0.000 0.275 154 L C 0.079 176.980 176.870 0.051 0.000 1.056 154 L CA -0.542 54.358 54.840 0.100 0.000 0.804 154 L CB 1.178 43.298 42.059 0.103 0.000 1.203 154 L HN 0.663 nan 8.230 nan 0.000 0.440 155 K N -0.111 120.295 120.400 0.011 0.000 2.533 155 K HA 0.581 4.873 4.320 -0.047 0.000 0.272 155 K C 0.102 176.682 176.600 -0.034 0.000 0.985 155 K CA -0.205 56.081 56.287 -0.002 0.000 0.876 155 K CB 1.425 33.921 32.500 -0.006 0.000 1.452 155 K HN 0.508 nan 8.250 nan 0.000 0.439 156 S N -0.018 115.674 115.700 -0.014 0.000 3.628 156 S HA -0.180 4.262 4.470 -0.047 0.000 0.373 156 S C 0.261 174.852 174.600 -0.014 0.000 0.968 156 S CA 1.128 59.325 58.200 -0.004 0.000 1.215 156 S CB -1.531 61.669 63.200 0.001 0.000 0.912 156 S HN 0.848 nan 8.310 nan 0.000 0.495 157 Q N 1.056 120.834 119.800 -0.036 0.000 2.293 157 Q HA 0.175 4.487 4.340 -0.047 0.000 0.263 157 Q C -0.234 175.790 176.000 0.041 0.000 1.002 157 Q CA 0.002 55.776 55.803 -0.048 0.000 0.910 157 Q CB 0.435 29.042 28.738 -0.219 0.000 1.185 157 Q HN 0.320 nan 8.270 nan 0.000 0.401 158 Q N 3.721 123.611 119.800 0.150 0.000 2.425 158 Q HA 0.290 4.602 4.340 -0.047 0.000 0.254 158 Q C -0.993 175.158 176.000 0.252 0.000 1.032 158 Q CA -0.491 55.424 55.803 0.188 0.000 0.798 158 Q CB 1.203 30.080 28.738 0.233 0.000 1.210 158 Q HN 0.675 nan 8.270 nan 0.000 0.491 159 N N 0.348 119.164 118.700 0.193 0.000 2.492 159 N HA 0.098 4.810 4.740 -0.047 0.000 0.260 159 N C 1.183 176.821 175.510 0.213 0.000 1.215 159 N CA 1.263 54.449 53.050 0.227 0.000 0.923 159 N CB 0.932 39.508 38.487 0.148 0.000 1.092 159 N HN 0.858 nan 8.380 nan 0.000 0.448 160 G N 0.535 109.475 108.800 0.234 0.000 2.234 160 G HA2 -0.323 3.609 3.960 -0.047 0.000 0.260 160 G HA3 -0.323 3.609 3.960 -0.047 0.000 0.260 160 G C 0.431 175.460 174.900 0.214 0.000 0.987 160 G CA 0.386 45.604 45.100 0.197 0.000 0.625 160 G HN 0.867 nan 8.290 nan 0.000 0.532 161 A N 0.250 123.228 122.820 0.264 0.000 3.029 161 A HA 0.630 4.922 4.320 -0.047 0.000 0.251 161 A C 0.840 178.637 177.584 0.355 0.000 1.749 161 A CA 0.964 53.166 52.037 0.275 0.000 1.386 161 A CB -0.852 18.327 19.000 0.299 0.000 1.043 161 A HN 2.012 nan 8.150 nan 0.000 0.638 162 V N -1.862 118.216 119.914 0.273 0.000 3.160 162 V HA 0.931 5.023 4.120 -0.047 0.000 0.310 162 V C -1.383 174.761 176.094 0.083 0.000 1.181 162 V CA -0.890 61.547 62.300 0.228 0.000 1.047 162 V CB 2.379 34.469 31.823 0.446 0.000 1.068 162 V HN 0.536 nan 8.190 nan 0.000 0.441 163 D N 0.181 120.536 120.400 -0.075 0.000 2.661 163 D HA 0.735 5.347 4.640 -0.047 0.000 0.228 163 D C 0.602 176.832 176.300 -0.117 0.000 1.210 163 D CA -0.066 53.894 54.000 -0.067 0.000 0.826 163 D CB 1.736 42.465 40.800 -0.119 0.000 1.542 163 D HN 0.853 nan 8.370 nan 0.000 0.447 164 A N 1.250 124.077 122.820 0.011 0.000 1.948 164 A HA -0.019 4.273 4.320 -0.047 0.000 0.220 164 A C 2.178 179.721 177.584 -0.068 0.000 1.177 164 A CA 2.344 54.428 52.037 0.078 0.000 0.636 164 A CB -1.280 17.764 19.000 0.072 0.000 0.815 164 A HN 0.812 nan 8.150 nan 0.000 0.449 165 A N -0.554 122.169 122.820 -0.161 0.000 1.978 165 A HA -0.180 4.112 4.320 -0.047 0.000 0.220 165 A C 2.038 179.413 177.584 -0.347 0.000 1.170 165 A CA 1.838 53.746 52.037 -0.214 0.000 0.636 165 A CB -0.362 18.514 19.000 -0.207 0.000 0.810 165 A HN 0.356 nan 8.150 nan 0.000 0.448 166 K N -0.729 119.312 120.400 -0.599 0.000 2.211 166 K HA -0.088 4.204 4.320 -0.047 0.000 0.204 166 K C 0.381 176.544 176.600 -0.728 0.000 1.047 166 K CA 0.992 56.762 56.287 -0.861 0.000 0.935 166 K CB -0.415 31.267 32.500 -1.363 0.000 0.728 166 K HN 0.669 nan 8.250 nan 0.000 0.452 167 F N 1.117 121.032 119.950 -0.057 0.000 2.819 167 F HA 0.100 4.601 4.527 -0.044 0.000 0.294 167 F C 0.636 176.428 175.800 -0.013 0.000 1.166 167 F CA -0.651 57.341 58.000 -0.013 0.000 1.374 167 F CB 0.132 39.139 39.000 0.013 0.000 0.956 167 F HN -0.212 nan 8.300 nan 0.000 0.509 168 T N -2.669 111.889 114.554 0.008 0.000 2.900 168 T HA 0.581 4.903 4.350 -0.047 0.000 0.295 168 T C -1.210 173.401 174.700 -0.149 0.000 1.044 168 T CA -0.753 61.320 62.100 -0.046 0.000 0.995 168 T CB 2.417 71.231 68.868 -0.091 0.000 1.072 168 T HN 0.026 nan 8.240 nan 0.000 0.473 169 F N 1.718 121.343 119.950 -0.542 0.000 2.507 169 F HA 0.619 5.121 4.527 -0.042 0.000 0.328 169 F C -0.735 174.594 175.800 -0.785 0.000 1.136 169 F CA -0.355 57.192 58.000 -0.755 0.000 0.930 169 F CB 1.963 40.224 39.000 -1.230 0.000 1.166 169 F HN 0.738 nan 8.300 nan 0.000 0.436 170 T N 7.799 121.607 114.554 -1.244 0.000 2.791 170 T HA 0.357 4.678 4.350 -0.047 0.000 0.288 170 T C -2.711 171.198 174.700 -1.319 0.000 0.999 170 T CA -1.275 60.232 62.100 -0.989 0.000 0.952 170 T CB 1.285 69.813 68.868 -0.567 0.000 0.938 170 T HN 0.350 nan 8.240 nan 0.000 0.444 171 P HA 0.179 nan 4.420 nan 0.000 0.267 171 P C -2.450 174.517 177.300 -0.556 0.000 1.209 171 P CA -1.083 61.501 63.100 -0.861 0.000 0.763 171 P CB -0.142 31.353 31.700 -0.342 0.000 0.816 172 P HA 0.048 nan 4.420 nan 0.000 0.272 172 P C 0.107 177.303 177.300 -0.172 0.000 1.230 172 P CA -0.115 62.816 63.100 -0.281 0.000 0.788 172 P CB 0.501 32.094 31.700 -0.177 0.000 0.949 173 Q N 0.242 119.970 119.800 -0.119 0.000 2.310 173 Q HA 0.110 4.422 4.340 -0.047 0.000 0.315 173 Q C 1.568 177.540 176.000 -0.046 0.000 1.081 173 Q CA 1.814 57.570 55.803 -0.078 0.000 0.981 173 Q CB -0.359 28.342 28.738 -0.060 0.000 1.184 173 Q HN 0.938 nan 8.270 nan 0.000 0.389 174 G N 1.339 110.118 108.800 -0.036 0.000 2.225 174 G HA2 -0.277 3.655 3.960 -0.047 0.000 0.254 174 G HA3 -0.277 3.655 3.960 -0.047 0.000 0.254 174 G C 0.131 175.034 174.900 0.004 0.000 0.988 174 G CA 0.162 45.255 45.100 -0.012 0.000 0.625 174 G HN 0.479 nan 8.290 nan 0.000 0.527 175 V N 2.835 122.745 119.914 -0.006 0.000 2.461 175 V HA 0.556 4.648 4.120 -0.047 0.000 0.275 175 V C 1.018 177.125 176.094 0.021 0.000 1.047 175 V CA 0.350 62.666 62.300 0.026 0.000 0.955 175 V CB 1.168 32.976 31.823 -0.026 0.000 0.988 175 V HN 0.722 nan 8.190 nan 0.000 0.471 176 T N 2.730 117.318 114.554 0.056 0.000 2.837 176 T HA 0.673 4.995 4.350 -0.047 0.000 0.285 176 T C -0.529 174.225 174.700 0.090 0.000 0.984 176 T CA -0.672 61.462 62.100 0.056 0.000 1.049 176 T CB 1.503 70.401 68.868 0.050 0.000 0.947 176 T HN 0.275 nan 8.240 nan 0.000 0.472 177 V N 2.994 122.964 119.914 0.094 0.000 2.435 177 V HA 0.374 4.466 4.120 -0.047 0.000 0.290 177 V C -0.102 176.044 176.094 0.086 0.000 1.030 177 V CA -0.779 61.600 62.300 0.132 0.000 0.881 177 V CB 1.448 33.392 31.823 0.202 0.000 0.983 177 V HN 1.018 nan 8.190 nan 0.000 0.445 178 D N 3.391 123.835 120.400 0.074 0.000 2.456 178 D HA 0.104 4.716 4.640 -0.047 0.000 0.219 178 D C -0.371 175.918 176.300 -0.019 0.000 1.126 178 D CA -0.299 53.718 54.000 0.029 0.000 0.890 178 D CB 0.666 41.487 40.800 0.035 0.000 1.025 178 D HN 0.486 nan 8.370 nan 0.000 0.511 179 D N 2.978 123.352 120.400 -0.043 0.000 2.374 179 D HA 0.031 4.643 4.640 -0.047 0.000 0.240 179 D C 0.157 176.355 176.300 -0.169 0.000 1.229 179 D CA 0.060 53.979 54.000 -0.135 0.000 0.895 179 D CB 0.732 41.464 40.800 -0.114 0.000 1.046 179 D HN 0.467 nan 8.370 nan 0.000 0.498 180 Q N 2.764 122.431 119.800 -0.222 0.000 2.212 180 Q HA 0.142 4.454 4.340 -0.047 0.000 0.213 180 Q C 0.013 175.849 176.000 -0.272 0.000 0.874 180 Q CA -0.096 55.592 55.803 -0.192 0.000 0.965 180 Q CB 0.614 29.262 28.738 -0.150 0.000 1.074 180 Q HN 0.136 nan 8.270 nan 0.000 0.473 181 R N 1.594 121.841 120.500 -0.421 0.000 2.221 181 R HA 0.204 4.516 4.340 -0.047 0.000 0.327 181 R C -0.231 175.965 176.300 -0.174 0.000 1.033 181 R CA -0.237 55.482 56.100 -0.635 0.000 0.887 181 R CB 0.868 30.371 30.300 -1.328 0.000 1.057 181 R HN -0.048 nan 8.270 nan 0.000 0.455 182 K N 4.727 125.195 120.400 0.113 0.000 2.297 182 K HA 0.209 4.501 4.320 -0.047 0.000 0.286 182 K C -0.370 176.445 176.600 0.360 0.000 1.053 182 K CA -0.278 56.120 56.287 0.184 0.000 0.940 182 K CB 0.572 33.163 32.500 0.152 0.000 1.019 182 K HN 0.428 nan 8.250 nan 0.000 0.475 183 L N 0.000 121.361 121.223 0.230 0.000 2.949 183 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 183 L CA 0.000 54.988 54.840 0.246 0.000 0.813 183 L CB 0.000 42.165 42.059 0.177 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502