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 1vic_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFTVIIPARF ASSRLPGKPL ADIKGKPMIQ HVFEKALQSG ASRVIIATDN DATA SEQUENCE ENVADVAKSF GAEVCMTSVN HNSGTERLAE VVEKLAIPDN EIIVNIQGDE DATA SEQUENCE PLIPPVIVRQ VADNLAKFNV NMASLAVKIH DAEELFNPNA VKVLTDKDGY DATA SEQUENCE VLYFSRSVIP YDRDQFMNLQ DVQKVQLSDA YLRHIGIYAY RAGFIKQYVQ DATA SEQUENCE WAPTQLENLE KLEQLRVLYN GERIHVELAK EVPAVGVDTA EDLEKVRAIL DATA SEQUENCE AANGS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.748 174.600 0.247 0.000 1.055 2 S CA 0.000 58.273 58.200 0.122 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 F N -1.674 118.295 119.950 0.031 0.000 2.713 3 F HA 0.880 5.406 4.527 -0.001 0.000 0.311 3 F C -1.050 174.777 175.800 0.045 0.000 1.141 3 F CA -0.848 57.179 58.000 0.044 0.000 0.939 3 F CB 1.271 40.300 39.000 0.049 0.000 1.325 3 F HN 0.624 nan 8.300 nan 0.000 0.453 4 T N 1.806 116.494 114.554 0.224 0.000 2.856 4 T HA 0.668 5.017 4.350 -0.001 0.000 0.283 4 T C -1.072 173.775 174.700 0.244 0.000 1.008 4 T CA -0.639 61.530 62.100 0.115 0.000 0.997 4 T CB 1.924 70.857 68.868 0.108 0.000 0.992 4 T HN 0.582 nan 8.240 nan 0.000 0.454 5 V N 4.025 124.037 119.914 0.163 0.000 2.459 5 V HA 0.549 4.668 4.120 -0.001 0.000 0.295 5 V C -0.349 175.844 176.094 0.166 0.000 1.029 5 V CA -0.763 61.660 62.300 0.205 0.000 0.874 5 V CB 1.529 33.459 31.823 0.177 0.000 0.985 5 V HN 0.763 nan 8.190 nan 0.000 0.438 6 I N 5.523 126.199 120.570 0.177 0.000 2.406 6 I HA 0.496 4.666 4.170 -0.001 0.000 0.290 6 I C -0.701 175.513 176.117 0.161 0.000 0.999 6 I CA -0.358 61.036 61.300 0.157 0.000 1.124 6 I CB 1.891 39.976 38.000 0.141 0.000 1.289 6 I HN 0.428 nan 8.210 nan 0.000 0.441 7 I N 8.115 128.783 120.570 0.163 0.000 2.359 7 I HA 0.322 4.492 4.170 -0.001 0.000 0.284 7 I C -2.431 173.769 176.117 0.138 0.000 1.018 7 I CA -1.951 59.447 61.300 0.163 0.000 1.173 7 I CB 1.326 39.447 38.000 0.202 0.000 1.326 7 I HN 0.174 nan 8.210 nan 0.000 0.462 8 P HA 0.094 nan 4.420 nan 0.000 0.271 8 P C 0.576 177.942 177.300 0.109 0.000 1.226 8 P CA 0.065 63.225 63.100 0.100 0.000 0.765 8 P CB 1.367 33.122 31.700 0.091 0.000 0.835 9 A N 5.224 128.109 122.820 0.109 0.000 1.892 9 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 9 A C 0.810 178.475 177.584 0.135 0.000 1.188 9 A CA 1.315 53.431 52.037 0.131 0.000 0.631 9 A CB -0.924 18.155 19.000 0.131 0.000 0.822 9 A HN 0.650 nan 8.150 nan 0.000 0.447 10 R N -3.860 116.716 120.500 0.127 0.000 3.305 10 R HA -0.189 4.151 4.340 -0.001 0.000 0.268 10 R C 0.325 176.696 176.300 0.119 0.000 1.087 10 R CA 0.634 56.796 56.100 0.105 0.000 0.725 10 R CB -2.549 27.794 30.300 0.073 0.000 1.233 10 R HN 0.549 nan 8.270 nan 0.000 0.416 11 F N 1.186 121.150 119.950 0.023 0.000 2.146 11 F HA 0.059 4.586 4.527 -0.001 0.000 0.298 11 F C 1.639 177.447 175.800 0.014 0.000 1.096 11 F CA 1.367 59.378 58.000 0.019 0.000 1.275 11 F CB 0.134 39.141 39.000 0.011 0.000 1.008 11 F HN 0.337 nan 8.300 nan 0.000 0.480 12 A N 0.471 123.362 122.820 0.118 0.000 2.488 12 A HA 0.434 4.754 4.320 -0.001 0.000 0.249 12 A C 0.087 177.643 177.584 -0.046 0.000 1.083 12 A CA 0.633 52.687 52.037 0.028 0.000 0.768 12 A CB -0.111 18.937 19.000 0.080 0.000 1.017 12 A HN 0.298 nan 8.150 nan 0.000 0.496 13 S N 1.216 116.865 115.700 -0.085 0.000 2.548 13 S HA 0.396 4.866 4.470 -0.001 0.000 0.278 13 S C 0.628 175.190 174.600 -0.062 0.000 1.150 13 S CA 0.162 58.319 58.200 -0.071 0.000 0.907 13 S CB 1.504 64.644 63.200 -0.100 0.000 1.108 13 S HN 1.108 nan 8.310 nan 0.000 0.459 14 S N 2.493 118.171 115.700 -0.036 0.000 2.335 14 S HA -0.017 4.452 4.470 -0.001 0.000 0.217 14 S C 1.894 176.474 174.600 -0.033 0.000 1.032 14 S CA 1.096 59.280 58.200 -0.027 0.000 0.985 14 S CB -0.248 62.944 63.200 -0.013 0.000 0.896 14 S HN 0.777 nan 8.310 nan 0.000 0.445 15 R N 0.483 120.964 120.500 -0.031 0.000 2.299 15 R HA 0.232 4.572 4.340 -0.001 0.000 0.197 15 R C -0.050 176.226 176.300 -0.041 0.000 0.971 15 R CA 0.224 56.306 56.100 -0.030 0.000 1.030 15 R CB -0.560 29.727 30.300 -0.021 0.000 0.932 15 R HN 0.446 nan 8.270 nan 0.000 0.477 16 L N 2.378 123.566 121.223 -0.058 0.000 2.527 16 L HA 0.364 4.703 4.340 -0.001 0.000 0.261 16 L C -2.741 174.052 176.870 -0.127 0.000 1.534 16 L CA -2.076 52.719 54.840 -0.075 0.000 0.757 16 L CB 1.676 43.699 42.059 -0.060 0.000 0.999 16 L HN -0.134 nan 8.230 nan 0.000 0.517 17 P HA 0.192 nan 4.420 nan 0.000 0.266 17 P C 0.841 177.907 177.300 -0.390 0.000 1.195 17 P CA 1.230 64.175 63.100 -0.259 0.000 0.768 17 P CB 0.907 32.505 31.700 -0.171 0.000 0.838 18 G N 3.409 111.712 108.800 -0.828 0.000 2.179 18 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.257 18 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.257 18 G C 0.957 175.646 174.900 -0.351 0.000 1.010 18 G CA 0.713 45.240 45.100 -0.955 0.000 0.736 18 G HN 0.735 nan 8.290 nan 0.000 0.513 19 K N -0.639 119.601 120.400 -0.267 0.000 2.211 19 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 19 K C -0.373 176.218 176.600 -0.015 0.000 1.047 19 K CA 1.391 57.616 56.287 -0.103 0.000 0.935 19 K CB -0.768 31.683 32.500 -0.082 0.000 0.728 19 K HN 0.390 nan 8.250 nan 0.000 0.452 20 P HA -0.116 nan 4.420 nan 0.000 0.219 20 P C 0.800 178.185 177.300 0.141 0.000 1.146 20 P CA 1.050 64.222 63.100 0.121 0.000 0.808 20 P CB 0.073 31.897 31.700 0.207 0.000 0.779 21 L N -2.379 118.923 121.223 0.133 0.000 2.667 21 L HA 0.285 4.624 4.340 -0.001 0.000 0.232 21 L C 0.868 177.791 176.870 0.088 0.000 1.138 21 L CA -0.652 54.267 54.840 0.133 0.000 0.921 21 L CB -0.436 41.721 42.059 0.164 0.000 1.180 21 L HN -0.147 nan 8.230 nan 0.000 0.487 22 A N 0.800 123.654 122.820 0.056 0.000 2.520 22 A HA -0.030 4.290 4.320 -0.001 0.000 0.245 22 A C 0.151 177.767 177.584 0.053 0.000 1.072 22 A CA 0.022 52.080 52.037 0.034 0.000 0.761 22 A CB -0.008 18.997 19.000 0.007 0.000 1.004 22 A HN 0.246 nan 8.150 nan 0.000 0.499 23 D N 2.093 122.522 120.400 0.048 0.000 2.351 23 D HA 0.323 4.962 4.640 -0.001 0.000 0.251 23 D C -0.689 175.641 176.300 0.050 0.000 1.137 23 D CA 0.252 54.288 54.000 0.061 0.000 0.879 23 D CB 0.418 41.249 40.800 0.051 0.000 1.181 23 D HN 0.411 nan 8.370 nan 0.000 0.448 24 I N 4.111 124.735 120.570 0.090 0.000 2.521 24 I HA 0.090 4.260 4.170 -0.001 0.000 0.277 24 I C 0.523 176.727 176.117 0.146 0.000 1.054 24 I CA -0.619 60.705 61.300 0.039 0.000 1.117 24 I CB 1.095 38.991 38.000 -0.174 0.000 1.217 24 I HN 0.523 nan 8.210 nan 0.000 0.469 25 K N 4.724 125.171 120.400 0.078 0.000 3.096 25 K HA -0.224 4.096 4.320 -0.001 0.000 0.266 25 K C 0.784 177.437 176.600 0.088 0.000 1.043 25 K CA 0.821 57.157 56.287 0.081 0.000 0.758 25 K CB -1.088 31.465 32.500 0.089 0.000 1.260 25 K HN 1.191 nan 8.250 nan 0.000 0.481 26 G N -0.768 108.076 108.800 0.075 0.000 2.175 26 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.244 26 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.244 26 G C -0.221 174.703 174.900 0.040 0.000 0.982 26 G CA 0.637 45.767 45.100 0.050 0.000 0.641 26 G HN 0.378 nan 8.290 nan 0.000 0.527 27 K N 0.376 120.819 120.400 0.071 0.000 2.464 27 K HA 0.514 4.834 4.320 -0.001 0.000 0.253 27 K C -3.004 173.654 176.600 0.097 0.000 0.933 27 K CA -2.232 54.052 56.287 -0.005 0.000 0.801 27 K CB 3.026 35.372 32.500 -0.257 0.000 1.271 27 K HN -0.074 nan 8.250 nan 0.000 0.430 28 P HA 0.037 nan 4.420 nan 0.000 0.269 28 P C 0.501 177.914 177.300 0.189 0.000 1.209 28 P CA -0.183 62.995 63.100 0.129 0.000 0.776 28 P CB 0.566 32.359 31.700 0.156 0.000 0.876 29 M N 3.373 123.082 119.600 0.182 0.000 2.108 29 M HA -0.228 4.252 4.480 -0.001 0.000 0.257 29 M C 1.588 177.996 176.300 0.180 0.000 1.071 29 M CA 2.100 57.508 55.300 0.179 0.000 1.093 29 M CB -0.603 32.042 32.600 0.075 0.000 1.345 29 M HN 0.261 nan 8.290 nan 0.000 0.403 30 I N 0.554 121.220 120.570 0.160 0.000 2.335 30 I HA -0.308 3.861 4.170 -0.001 0.000 0.251 30 I C 2.356 178.541 176.117 0.114 0.000 1.129 30 I CA 1.804 63.213 61.300 0.181 0.000 1.402 30 I CB -0.546 37.598 38.000 0.241 0.000 1.069 30 I HN 0.541 nan 8.210 nan 0.000 0.424 31 Q N -0.737 118.991 119.800 -0.121 0.000 2.167 31 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 31 Q C 2.175 178.008 176.000 -0.278 0.000 0.970 31 Q CA 1.348 56.761 55.803 -0.650 0.000 0.855 31 Q CB -0.161 27.979 28.738 -0.997 0.000 0.911 31 Q HN 0.624 nan 8.270 nan 0.000 0.438 32 H N -0.841 118.172 119.070 -0.095 0.000 2.353 32 H HA -0.107 4.449 4.556 -0.001 0.000 0.300 32 H C 2.217 177.553 175.328 0.012 0.000 1.090 32 H CA 1.693 57.720 56.048 -0.036 0.000 1.327 32 H CB 0.087 29.838 29.762 -0.019 0.000 1.383 32 H HN 0.166 nan 8.280 nan 0.000 0.508 33 V N 1.148 121.166 119.914 0.174 0.000 2.343 33 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 33 V C 2.334 178.519 176.094 0.151 0.000 1.051 33 V CA 1.740 64.129 62.300 0.147 0.000 1.036 33 V CB -0.876 31.040 31.823 0.156 0.000 0.654 33 V HN 0.214 nan 8.190 nan 0.000 0.451 34 F N 1.385 121.347 119.950 0.019 0.000 2.095 34 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 34 F C 2.400 178.196 175.800 -0.006 0.000 1.104 34 F CA 2.173 60.193 58.000 0.032 0.000 1.232 34 F CB -0.236 38.793 39.000 0.048 0.000 0.987 34 F HN 0.217 nan 8.300 nan 0.000 0.475 35 E N -0.210 119.980 120.200 -0.017 0.000 2.150 35 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 35 E C 2.103 178.644 176.600 -0.099 0.000 0.985 35 E CA 0.858 57.190 56.400 -0.113 0.000 0.814 35 E CB -0.076 29.581 29.700 -0.070 0.000 0.752 35 E HN 0.283 nan 8.360 nan 0.000 0.466 36 K N 0.594 120.975 120.400 -0.031 0.000 2.097 36 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 36 K C 2.108 178.694 176.600 -0.024 0.000 1.050 36 K CA 1.005 57.289 56.287 -0.006 0.000 0.938 36 K CB -0.329 32.192 32.500 0.035 0.000 0.718 36 K HN 0.076 nan 8.250 nan 0.000 0.442 37 A N 1.561 124.350 122.820 -0.052 0.000 1.902 37 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 37 A C 2.325 179.833 177.584 -0.126 0.000 1.181 37 A CA 1.241 53.247 52.037 -0.051 0.000 0.623 37 A CB -0.669 18.290 19.000 -0.069 0.000 0.818 37 A HN 0.187 nan 8.150 nan 0.000 0.443 38 L N -0.913 120.156 121.223 -0.256 0.000 2.083 38 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 38 L C 2.675 179.470 176.870 -0.125 0.000 1.083 38 L CA 1.419 56.111 54.840 -0.247 0.000 0.752 38 L CB -0.498 41.373 42.059 -0.313 0.000 0.899 38 L HN 0.498 nan 8.230 nan 0.000 0.433 39 Q N -0.662 119.091 119.800 -0.079 0.000 2.436 39 Q HA -0.100 4.239 4.340 -0.001 0.000 0.209 39 Q C 2.170 178.178 176.000 0.014 0.000 0.965 39 Q CA 1.227 57.012 55.803 -0.029 0.000 0.910 39 Q CB 0.038 28.765 28.738 -0.017 0.000 0.980 39 Q HN 0.560 nan 8.270 nan 0.000 0.491 40 S N -1.250 114.478 115.700 0.046 0.000 2.527 40 S HA 0.149 4.618 4.470 -0.001 0.000 0.222 40 S C 1.414 176.138 174.600 0.205 0.000 0.985 40 S CA 0.410 58.697 58.200 0.145 0.000 0.921 40 S CB 0.430 63.774 63.200 0.240 0.000 0.772 40 S HN 0.459 nan 8.310 nan 0.000 0.529 41 G N 0.606 109.440 108.800 0.055 0.000 2.134 41 G HA2 0.006 3.965 3.960 -0.001 0.000 0.209 41 G HA3 0.006 3.965 3.960 -0.001 0.000 0.209 41 G C 0.171 174.885 174.900 -0.311 0.000 0.993 41 G CA -0.212 44.881 45.100 -0.011 0.000 0.669 41 G HN 1.200 nan 8.290 nan 0.000 0.519 42 A N 0.177 122.675 122.820 -0.536 0.000 2.477 42 A HA 0.696 5.015 4.320 -0.001 0.000 0.246 42 A C 1.454 178.714 177.584 -0.539 0.000 1.078 42 A CA 1.135 52.552 52.037 -1.034 0.000 0.770 42 A CB 0.521 19.147 19.000 -0.623 0.000 1.011 42 A HN 0.908 nan 8.150 nan 0.000 0.494 43 S N 0.503 115.905 115.700 -0.496 0.000 2.528 43 S HA 0.129 4.599 4.470 -0.001 0.000 0.219 43 S C 0.801 175.307 174.600 -0.157 0.000 0.985 43 S CA 0.501 58.557 58.200 -0.240 0.000 0.914 43 S CB -0.152 62.949 63.200 -0.166 0.000 0.776 43 S HN 0.721 nan 8.310 nan 0.000 0.526 44 R N 0.446 120.844 120.500 -0.171 0.000 2.561 44 R HA 0.456 4.796 4.340 -0.001 0.000 0.266 44 R C -2.376 173.897 176.300 -0.044 0.000 1.091 44 R CA -0.228 55.832 56.100 -0.067 0.000 0.927 44 R CB 1.389 31.677 30.300 -0.020 0.000 1.240 44 R HN -0.010 nan 8.270 nan 0.000 0.449 45 V N 5.934 125.862 119.914 0.023 0.000 2.482 45 V HA 0.507 4.627 4.120 -0.001 0.000 0.295 45 V C -0.366 175.872 176.094 0.239 0.000 1.026 45 V CA -0.624 61.729 62.300 0.087 0.000 0.856 45 V CB 1.727 33.507 31.823 -0.073 0.000 1.001 45 V HN 0.608 nan 8.190 nan 0.000 0.424 46 I N 5.362 126.051 120.570 0.197 0.000 2.433 46 I HA 0.515 4.685 4.170 -0.001 0.000 0.292 46 I C -0.458 175.769 176.117 0.183 0.000 1.001 46 I CA -0.471 60.934 61.300 0.175 0.000 1.119 46 I CB 2.093 40.159 38.000 0.110 0.000 1.289 46 I HN 0.421 nan 8.210 nan 0.000 0.438 47 I N 5.379 126.037 120.570 0.148 0.000 2.321 47 I HA 0.495 4.664 4.170 -0.001 0.000 0.291 47 I C 0.204 176.360 176.117 0.066 0.000 0.998 47 I CA -0.331 61.044 61.300 0.124 0.000 1.227 47 I CB 1.479 39.531 38.000 0.086 0.000 1.368 47 I HN 0.622 nan 8.210 nan 0.000 0.466 48 A N 4.840 127.703 122.820 0.072 0.000 2.304 48 A HA 0.790 5.109 4.320 -0.001 0.000 0.323 48 A C -0.273 177.333 177.584 0.036 0.000 1.195 48 A CA -0.353 51.710 52.037 0.043 0.000 0.826 48 A CB 1.459 20.487 19.000 0.047 0.000 1.184 48 A HN 0.642 nan 8.150 nan 0.000 0.496 49 T N 0.058 114.617 114.554 0.009 0.000 2.802 49 T HA 0.434 4.784 4.350 -0.001 0.000 0.311 49 T C -0.948 173.734 174.700 -0.030 0.000 1.405 49 T CA 0.096 62.196 62.100 0.001 0.000 1.016 49 T CB 1.454 70.319 68.868 -0.006 0.000 1.352 49 T HN 0.704 nan 8.240 nan 0.000 0.498 50 D N 1.415 121.791 120.400 -0.041 0.000 2.431 50 D HA 0.089 4.729 4.640 -0.001 0.000 0.213 50 D C 0.108 176.340 176.300 -0.113 0.000 1.130 50 D CA -0.292 53.670 54.000 -0.063 0.000 0.834 50 D CB 0.162 40.934 40.800 -0.047 0.000 0.985 50 D HN 0.359 nan 8.370 nan 0.000 0.504 51 N N 1.532 120.137 118.700 -0.159 0.000 2.444 51 N HA 0.014 4.753 4.740 -0.001 0.000 0.262 51 N C 0.760 176.132 175.510 -0.229 0.000 0.974 51 N CA -0.144 52.733 53.050 -0.287 0.000 0.933 51 N CB 1.707 39.852 38.487 -0.570 0.000 1.137 51 N HN -0.151 nan 8.380 nan 0.000 0.498 52 E N 2.669 122.750 120.200 -0.199 0.000 2.085 52 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 52 E C 1.056 177.567 176.600 -0.148 0.000 0.994 52 E CA 1.178 57.489 56.400 -0.148 0.000 0.801 52 E CB -0.025 29.604 29.700 -0.119 0.000 0.743 52 E HN 0.666 nan 8.360 nan 0.000 0.453 53 N N 0.568 119.159 118.700 -0.182 0.000 2.120 53 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 53 N C 1.779 177.225 175.510 -0.107 0.000 1.024 53 N CA 1.101 54.072 53.050 -0.132 0.000 0.852 53 N CB -0.088 38.322 38.487 -0.129 0.000 1.003 53 N HN -0.067 nan 8.380 nan 0.000 0.424 54 V N 0.671 120.503 119.914 -0.137 0.000 2.358 54 V HA -0.148 3.971 4.120 -0.001 0.000 0.246 54 V C 2.398 178.433 176.094 -0.099 0.000 1.047 54 V CA 1.741 64.006 62.300 -0.058 0.000 1.035 54 V CB -1.171 30.641 31.823 -0.019 0.000 0.658 54 V HN 0.460 nan 8.190 nan 0.000 0.452 55 A N 0.005 122.752 122.820 -0.122 0.000 1.883 55 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 55 A C 2.007 179.486 177.584 -0.174 0.000 1.186 55 A CA 2.170 54.122 52.037 -0.141 0.000 0.624 55 A CB -0.672 18.258 19.000 -0.118 0.000 0.822 55 A HN 0.536 nan 8.150 nan 0.000 0.444 56 D N -0.355 119.960 120.400 -0.143 0.000 2.097 56 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 56 D C 2.086 178.282 176.300 -0.173 0.000 0.989 56 D CA 1.497 55.415 54.000 -0.137 0.000 0.827 56 D CB -0.487 40.256 40.800 -0.096 0.000 0.966 56 D HN 0.214 nan 8.370 nan 0.000 0.456 57 V N 1.339 121.162 119.914 -0.152 0.000 2.343 57 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 57 V C 2.506 178.328 176.094 -0.454 0.000 1.051 57 V CA 1.734 63.944 62.300 -0.149 0.000 1.036 57 V CB -0.759 31.061 31.823 -0.005 0.000 0.654 57 V HN 0.178 nan 8.190 nan 0.000 0.451 58 A N -0.138 122.313 122.820 -0.614 0.000 1.877 58 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 58 A C 2.272 179.121 177.584 -1.224 0.000 1.186 58 A CA 2.015 53.249 52.037 -1.339 0.000 0.620 58 A CB -0.460 18.141 19.000 -0.665 0.000 0.822 58 A HN 0.540 nan 8.150 nan 0.000 0.443 59 K N 0.441 120.478 120.400 -0.605 0.000 2.147 59 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 59 K C 2.299 178.692 176.600 -0.346 0.000 1.049 59 K CA 1.503 57.551 56.287 -0.398 0.000 0.936 59 K CB -0.203 32.156 32.500 -0.235 0.000 0.722 59 K HN 0.678 nan 8.250 nan 0.000 0.446 60 S N 1.121 116.615 115.700 -0.343 0.000 2.423 60 S HA -0.135 4.335 4.470 -0.001 0.000 0.231 60 S C 1.466 176.015 174.600 -0.086 0.000 1.014 60 S CA 0.685 58.782 58.200 -0.171 0.000 0.965 60 S CB -0.485 62.656 63.200 -0.098 0.000 0.785 60 S HN 0.403 nan 8.310 nan 0.000 0.495 61 F N 0.240 120.118 119.950 -0.121 0.000 2.668 61 F HA 0.740 5.266 4.527 -0.001 0.000 0.297 61 F C 1.255 176.975 175.800 -0.134 0.000 1.124 61 F CA -1.228 56.702 58.000 -0.117 0.000 1.353 61 F CB -0.520 38.403 39.000 -0.127 0.000 0.992 61 F HN 0.219 nan 8.300 nan 0.000 0.524 62 G N 0.339 109.095 108.800 -0.074 0.000 2.143 62 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.248 62 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.248 62 G C 0.280 175.139 174.900 -0.069 0.000 0.991 62 G CA -0.106 44.980 45.100 -0.024 0.000 0.689 62 G HN 1.009 nan 8.290 nan 0.000 0.522 63 A N -0.226 122.354 122.820 -0.399 0.000 2.327 63 A HA 0.696 5.015 4.320 -0.001 0.000 0.283 63 A C 0.432 177.912 177.584 -0.174 0.000 1.127 63 A CA 0.263 52.052 52.037 -0.413 0.000 0.810 63 A CB 0.621 19.043 19.000 -0.963 0.000 1.066 63 A HN 0.641 nan 8.150 nan 0.000 0.492 64 E N 1.450 121.662 120.200 0.020 0.000 2.338 64 E HA 0.432 4.781 4.350 -0.001 0.000 0.272 64 E C -1.133 175.457 176.600 -0.015 0.000 1.029 64 E CA -0.184 56.223 56.400 0.011 0.000 0.872 64 E CB 0.658 30.398 29.700 0.067 0.000 1.015 64 E HN 0.371 nan 8.360 nan 0.000 0.417 65 V N 4.638 124.523 119.914 -0.047 0.000 2.604 65 V HA 0.299 4.418 4.120 -0.001 0.000 0.305 65 V C -0.658 175.420 176.094 -0.027 0.000 1.043 65 V CA -0.960 61.310 62.300 -0.050 0.000 0.888 65 V CB 1.670 33.432 31.823 -0.101 0.000 0.995 65 V HN 0.860 nan 8.190 nan 0.000 0.429 66 C N 7.241 126.534 119.300 -0.012 0.000 2.322 66 C HA 0.635 5.095 4.460 -0.001 0.000 0.324 66 C C -0.130 174.850 174.990 -0.018 0.000 1.249 66 C CA -0.855 58.157 59.018 -0.010 0.000 1.453 66 C CB 0.472 28.216 27.740 0.005 0.000 2.145 66 C HN 0.835 nan 8.230 nan 0.000 0.466 67 M N 5.406 124.989 119.600 -0.029 0.000 2.200 67 M HA 0.278 4.757 4.480 -0.001 0.000 0.355 67 M C 0.734 177.017 176.300 -0.028 0.000 1.283 67 M CA 0.467 55.746 55.300 -0.035 0.000 1.124 67 M CB 0.800 33.374 32.600 -0.044 0.000 1.625 67 M HN 0.852 nan 8.290 nan 0.000 0.463 68 T N -0.125 114.412 114.554 -0.027 0.000 2.895 68 T HA 0.580 4.930 4.350 -0.001 0.000 0.283 68 T C 0.257 174.937 174.700 -0.033 0.000 1.014 68 T CA -0.891 61.194 62.100 -0.026 0.000 1.037 68 T CB 1.108 69.965 68.868 -0.017 0.000 1.006 68 T HN 0.523 nan 8.240 nan 0.000 0.468 69 S N 0.950 116.629 115.700 -0.034 0.000 2.572 69 S HA 0.215 4.684 4.470 -0.001 0.000 0.279 69 S C 0.714 175.285 174.600 -0.048 0.000 1.341 69 S CA -0.801 57.376 58.200 -0.039 0.000 1.043 69 S CB 0.482 63.662 63.200 -0.034 0.000 0.887 69 S HN 0.634 nan 8.310 nan 0.000 0.516 70 V N 3.775 123.653 119.914 -0.060 0.000 2.443 70 V HA 0.124 4.243 4.120 -0.001 0.000 0.326 70 V C 0.449 176.464 176.094 -0.131 0.000 1.580 70 V CA -0.192 62.059 62.300 -0.082 0.000 1.629 70 V CB -1.808 29.969 31.823 -0.077 0.000 1.471 70 V HN 0.667 nan 8.190 nan 0.000 0.532 71 N N 0.203 118.830 118.700 -0.121 0.000 2.645 71 N HA 0.374 5.113 4.740 -0.001 0.000 0.308 71 N C 0.671 176.027 175.510 -0.256 0.000 1.335 71 N CA -0.673 52.273 53.050 -0.174 0.000 0.909 71 N CB 0.431 38.908 38.487 -0.017 0.000 1.109 71 N HN 0.387 nan 8.380 nan 0.000 0.555 72 H N -1.376 117.687 119.070 -0.013 0.000 2.604 72 H HA 0.141 4.697 4.556 -0.001 0.000 0.273 72 H C -0.309 175.009 175.328 -0.017 0.000 0.971 72 H CA -0.352 55.689 56.048 -0.010 0.000 1.249 72 H CB -0.387 29.370 29.762 -0.009 0.000 1.449 72 H HN 0.493 nan 8.280 nan 0.000 0.512 73 N N 0.989 119.750 118.700 0.102 0.000 2.187 73 N HA -0.143 4.596 4.740 -0.001 0.000 0.236 73 N C 0.470 175.980 175.510 0.000 0.000 1.244 73 N CA 0.450 53.518 53.050 0.029 0.000 0.850 73 N CB 0.448 38.933 38.487 -0.003 0.000 1.090 73 N HN 0.188 nan 8.380 nan 0.000 0.450 74 S N -0.765 114.916 115.700 -0.032 0.000 2.641 74 S HA 0.409 4.879 4.470 -0.001 0.000 0.261 74 S C 1.601 176.162 174.600 -0.065 0.000 1.257 74 S CA -0.242 57.929 58.200 -0.047 0.000 0.983 74 S CB 0.078 63.233 63.200 -0.076 0.000 0.990 74 S HN 0.711 nan 8.310 nan 0.000 0.572 75 G N 0.559 109.325 108.800 -0.056 0.000 2.421 75 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.216 75 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.216 75 G C 1.313 176.150 174.900 -0.105 0.000 1.171 75 G CA 1.320 46.393 45.100 -0.046 0.000 0.775 75 G HN 0.739 nan 8.290 nan 0.000 0.543 76 T N 0.952 115.387 114.554 -0.199 0.000 2.803 76 T HA -0.057 4.292 4.350 -0.001 0.000 0.269 76 T C 2.444 176.951 174.700 -0.321 0.000 1.052 76 T CA 1.483 63.363 62.100 -0.365 0.000 1.136 76 T CB -0.147 68.300 68.868 -0.703 0.000 0.864 76 T HN 0.376 nan 8.240 nan 0.000 0.467 77 E N 0.843 120.904 120.200 -0.233 0.000 2.106 77 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 77 E C 2.427 178.953 176.600 -0.123 0.000 0.984 77 E CA 0.586 56.882 56.400 -0.173 0.000 0.806 77 E CB -0.196 29.434 29.700 -0.117 0.000 0.750 77 E HN 0.578 nan 8.360 nan 0.000 0.458 78 R N -0.308 120.136 120.500 -0.094 0.000 2.148 78 R HA 0.132 4.472 4.340 -0.001 0.000 0.223 78 R C 2.558 178.825 176.300 -0.054 0.000 1.088 78 R CA 0.716 56.782 56.100 -0.057 0.000 0.985 78 R CB -0.279 30.003 30.300 -0.029 0.000 0.880 78 R HN 0.290 nan 8.270 nan 0.000 0.451 79 L N 0.000 121.177 121.223 -0.078 0.000 2.056 79 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 79 L C 2.629 179.449 176.870 -0.082 0.000 1.078 79 L CA 1.101 55.905 54.840 -0.060 0.000 0.749 79 L CB -0.550 41.459 42.059 -0.082 0.000 0.901 79 L HN 0.215 nan 8.230 nan 0.000 0.433 80 A N 0.040 122.778 122.820 -0.137 0.000 1.902 80 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 80 A C 2.238 179.773 177.584 -0.082 0.000 1.181 80 A CA 1.955 53.913 52.037 -0.132 0.000 0.623 80 A CB -0.558 18.338 19.000 -0.174 0.000 0.818 80 A HN 0.493 nan 8.150 nan 0.000 0.443 81 E N -0.211 119.947 120.200 -0.070 0.000 2.110 81 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 81 E C 1.776 178.358 176.600 -0.031 0.000 0.988 81 E CA 1.422 57.794 56.400 -0.048 0.000 0.804 81 E CB -0.136 29.538 29.700 -0.043 0.000 0.745 81 E HN 0.330 nan 8.360 nan 0.000 0.458 82 V N 0.347 120.247 119.914 -0.022 0.000 2.307 82 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 82 V C 2.407 178.501 176.094 0.000 0.000 1.045 82 V CA 1.376 63.674 62.300 -0.003 0.000 1.024 82 V CB -0.210 31.622 31.823 0.016 0.000 0.651 82 V HN 0.217 nan 8.190 nan 0.000 0.449 83 V N 0.010 119.921 119.914 -0.006 0.000 2.332 83 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 83 V C 2.557 178.645 176.094 -0.008 0.000 1.055 83 V CA 2.373 64.672 62.300 -0.000 0.000 1.038 83 V CB -0.577 31.239 31.823 -0.012 0.000 0.651 83 V HN 0.588 nan 8.190 nan 0.000 0.450 84 E N 0.510 120.697 120.200 -0.023 0.000 2.047 84 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 84 E C 2.198 178.789 176.600 -0.016 0.000 0.987 84 E CA 1.448 57.834 56.400 -0.023 0.000 0.799 84 E CB -0.213 29.466 29.700 -0.035 0.000 0.752 84 E HN 0.527 nan 8.360 nan 0.000 0.449 85 K N -0.296 120.095 120.400 -0.015 0.000 2.148 85 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 85 K C 1.704 178.301 176.600 -0.005 0.000 1.050 85 K CA 1.027 57.307 56.287 -0.012 0.000 0.942 85 K CB -0.028 32.464 32.500 -0.013 0.000 0.724 85 K HN 0.220 nan 8.250 nan 0.000 0.446 86 L N 0.257 121.481 121.223 0.001 0.000 2.607 86 L HA 0.218 4.557 4.340 -0.001 0.000 0.228 86 L C 0.381 177.256 176.870 0.008 0.000 1.123 86 L CA -0.262 54.582 54.840 0.007 0.000 0.890 86 L CB -0.019 42.050 42.059 0.015 0.000 1.103 86 L HN 0.097 nan 8.230 nan 0.000 0.468 87 A N 1.092 123.914 122.820 0.004 0.000 2.610 87 A HA -0.219 4.101 4.320 -0.001 0.000 0.299 87 A C 0.298 177.890 177.584 0.012 0.000 1.487 87 A CA 0.418 52.458 52.037 0.005 0.000 0.743 87 A CB -2.469 16.533 19.000 0.003 0.000 1.070 87 A HN 0.395 nan 8.150 nan 0.000 0.439 88 I N 1.852 122.433 120.570 0.017 0.000 2.452 88 I HA 0.192 4.361 4.170 -0.001 0.000 0.287 88 I C -1.144 174.991 176.117 0.030 0.000 1.079 88 I CA -1.661 59.657 61.300 0.029 0.000 1.387 88 I CB 0.569 38.593 38.000 0.041 0.000 1.404 88 I HN 0.324 nan 8.210 nan 0.000 0.522 89 P HA -0.030 nan 4.420 nan 0.000 0.265 89 P C -0.050 177.276 177.300 0.045 0.000 1.187 89 P CA -0.055 63.065 63.100 0.034 0.000 0.766 89 P CB 0.803 32.523 31.700 0.034 0.000 0.820 90 D N 1.919 122.343 120.400 0.040 0.000 2.172 90 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 90 D C 1.383 177.727 176.300 0.073 0.000 0.999 90 D CA 1.648 55.679 54.000 0.051 0.000 0.856 90 D CB -0.480 40.345 40.800 0.042 0.000 0.934 90 D HN 0.460 nan 8.370 nan 0.000 0.453 91 N N 0.402 119.143 118.700 0.067 0.000 2.398 91 N HA -0.085 4.655 4.740 -0.001 0.000 0.188 91 N C -0.108 175.457 175.510 0.091 0.000 1.122 91 N CA 0.012 53.108 53.050 0.077 0.000 0.866 91 N CB 0.241 38.764 38.487 0.061 0.000 0.970 91 N HN -0.033 nan 8.380 nan 0.000 0.462 92 E N 0.491 120.747 120.200 0.093 0.000 2.414 92 E HA 0.032 4.381 4.350 -0.001 0.000 0.263 92 E C -0.432 176.255 176.600 0.146 0.000 1.000 92 E CA 0.140 56.605 56.400 0.109 0.000 0.914 92 E CB 0.288 30.046 29.700 0.097 0.000 0.948 92 E HN 0.203 nan 8.360 nan 0.000 0.444 93 I N 5.796 126.467 120.570 0.169 0.000 2.416 93 I HA 0.174 4.343 4.170 -0.001 0.000 0.288 93 I C 0.102 176.366 176.117 0.244 0.000 1.051 93 I CA -0.183 61.235 61.300 0.197 0.000 1.375 93 I CB 0.442 38.556 38.000 0.190 0.000 1.407 93 I HN 0.443 nan 8.210 nan 0.000 0.516 94 I N 6.950 127.670 120.570 0.251 0.000 2.433 94 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 94 I C -0.623 175.656 176.117 0.271 0.000 1.001 94 I CA -0.770 60.695 61.300 0.274 0.000 1.119 94 I CB 2.096 40.259 38.000 0.271 0.000 1.289 94 I HN 0.180 nan 8.210 nan 0.000 0.438 95 V N 6.068 126.140 119.914 0.263 0.000 2.417 95 V HA 0.283 4.403 4.120 -0.001 0.000 0.291 95 V C -0.060 176.169 176.094 0.225 0.000 1.024 95 V CA -0.730 61.687 62.300 0.196 0.000 0.861 95 V CB 1.748 33.656 31.823 0.142 0.000 0.985 95 V HN 0.740 nan 8.190 nan 0.000 0.436 96 N N 5.115 123.956 118.700 0.236 0.000 2.437 96 N HA 0.576 5.316 4.740 -0.001 0.000 0.259 96 N C -1.217 174.409 175.510 0.194 0.000 0.983 96 N CA -0.471 52.727 53.050 0.247 0.000 0.937 96 N CB 0.810 39.503 38.487 0.343 0.000 1.122 96 N HN 0.616 nan 8.380 nan 0.000 0.499 97 I N 2.214 122.881 120.570 0.162 0.000 2.509 97 I HA 0.180 4.350 4.170 -0.001 0.000 0.293 97 I C -0.208 175.983 176.117 0.123 0.000 1.020 97 I CA -0.992 60.383 61.300 0.125 0.000 1.088 97 I CB 2.052 40.121 38.000 0.115 0.000 1.267 97 I HN 0.378 nan 8.210 nan 0.000 0.430 98 Q N 3.453 123.313 119.800 0.100 0.000 2.352 98 Q HA 0.159 4.498 4.340 -0.001 0.000 0.260 98 Q C 1.105 177.162 176.000 0.096 0.000 0.976 98 Q CA -0.019 55.840 55.803 0.094 0.000 0.881 98 Q CB 1.162 29.943 28.738 0.073 0.000 1.235 98 Q HN 0.925 nan 8.270 nan 0.000 0.419 99 G N 1.787 110.649 108.800 0.104 0.000 2.708 99 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.210 99 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.210 99 G C 0.218 175.174 174.900 0.093 0.000 1.141 99 G CA 0.452 45.621 45.100 0.115 0.000 0.788 99 G HN 0.624 nan 8.290 nan 0.000 0.531 100 D N -0.769 119.672 120.400 0.068 0.000 2.643 100 D HA 0.108 4.747 4.640 -0.001 0.000 0.244 100 D C 0.260 176.579 176.300 0.032 0.000 1.257 100 D CA -0.412 53.615 54.000 0.044 0.000 0.831 100 D CB -0.036 40.781 40.800 0.028 0.000 1.043 100 D HN 0.245 nan 8.370 nan 0.000 0.488 101 E N 1.434 121.660 120.200 0.044 0.000 3.568 101 E HA 0.134 4.483 4.350 -0.001 0.000 0.213 101 E C -1.866 174.757 176.600 0.039 0.000 1.197 101 E CA -1.575 54.844 56.400 0.031 0.000 1.126 101 E CB 1.469 31.188 29.700 0.032 0.000 1.285 101 E HN 0.117 nan 8.360 nan 0.000 0.418 102 P HA -0.125 nan 4.420 nan 0.000 0.228 102 P C 0.754 178.067 177.300 0.021 0.000 1.151 102 P CA 0.872 63.992 63.100 0.033 0.000 0.770 102 P CB 0.349 32.006 31.700 -0.072 0.000 0.786 103 L N -0.768 120.457 121.223 0.003 0.000 2.769 103 L HA 0.312 4.652 4.340 -0.001 0.000 0.240 103 L C 1.284 178.163 176.870 0.015 0.000 1.163 103 L CA -0.748 54.095 54.840 0.005 0.000 0.962 103 L CB 0.123 42.174 42.059 -0.013 0.000 1.258 103 L HN -0.087 nan 8.230 nan 0.000 0.513 104 I N 2.854 123.438 120.570 0.024 0.000 2.752 104 I HA 0.035 4.204 4.170 -0.001 0.000 0.289 104 I C -1.936 174.195 176.117 0.023 0.000 1.197 104 I CA -1.279 60.034 61.300 0.022 0.000 1.432 104 I CB 1.045 39.064 38.000 0.031 0.000 1.359 104 I HN -0.096 nan 8.210 nan 0.000 0.571 105 P HA 0.188 nan 4.420 nan 0.000 0.276 105 P C -2.217 175.096 177.300 0.023 0.000 1.253 105 P CA -1.152 61.958 63.100 0.017 0.000 0.766 105 P CB 0.492 32.199 31.700 0.011 0.000 0.845 106 P HA -0.171 nan 4.420 nan 0.000 0.218 106 P C 1.522 178.846 177.300 0.040 0.000 1.148 106 P CA 0.771 63.895 63.100 0.040 0.000 0.822 106 P CB 0.051 31.773 31.700 0.035 0.000 0.784 107 V N 0.656 120.586 119.914 0.027 0.000 2.490 107 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 107 V C 1.992 178.091 176.094 0.008 0.000 1.061 107 V CA 1.766 64.078 62.300 0.021 0.000 1.064 107 V CB -0.994 30.838 31.823 0.016 0.000 0.670 107 V HN 0.082 nan 8.190 nan 0.000 0.461 108 I N -2.789 117.784 120.570 0.004 0.000 2.876 108 I HA -0.001 4.168 4.170 -0.001 0.000 0.264 108 I C 2.134 178.234 176.117 -0.027 0.000 1.204 108 I CA 1.130 62.423 61.300 -0.011 0.000 1.485 108 I CB -0.508 37.484 38.000 -0.013 0.000 1.103 108 I HN 0.083 nan 8.210 nan 0.000 0.446 109 V N 1.796 121.705 119.914 -0.009 0.000 2.307 109 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 109 V C 2.867 178.887 176.094 -0.123 0.000 1.045 109 V CA 2.168 64.459 62.300 -0.016 0.000 1.024 109 V CB -0.845 31.021 31.823 0.073 0.000 0.651 109 V HN 0.435 nan 8.190 nan 0.000 0.449 110 R N 0.393 120.853 120.500 -0.068 0.000 2.092 110 R HA -0.151 4.189 4.340 -0.001 0.000 0.231 110 R C 2.294 178.491 176.300 -0.171 0.000 1.119 110 R CA 1.818 57.833 56.100 -0.142 0.000 0.970 110 R CB -0.722 29.598 30.300 0.032 0.000 0.864 110 R HN 0.644 nan 8.270 nan 0.000 0.440 111 Q N -0.388 119.360 119.800 -0.086 0.000 2.061 111 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 111 Q C 1.927 177.890 176.000 -0.062 0.000 0.984 111 Q CA 2.149 57.922 55.803 -0.051 0.000 0.846 111 Q CB -0.259 28.469 28.738 -0.016 0.000 0.902 111 Q HN 0.293 nan 8.270 nan 0.000 0.421 112 V N 0.479 120.341 119.914 -0.087 0.000 2.427 112 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 112 V C 2.132 178.156 176.094 -0.118 0.000 1.051 112 V CA 1.941 64.201 62.300 -0.066 0.000 1.048 112 V CB -0.610 31.173 31.823 -0.067 0.000 0.666 112 V HN 0.537 nan 8.190 nan 0.000 0.456 113 A N -0.386 122.264 122.820 -0.284 0.000 1.877 113 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 113 A C 1.985 179.447 177.584 -0.203 0.000 1.186 113 A CA 2.040 53.842 52.037 -0.392 0.000 0.620 113 A CB -0.789 17.548 19.000 -1.104 0.000 0.822 113 A HN 0.606 nan 8.150 nan 0.000 0.443 114 D N 0.085 120.383 120.400 -0.170 0.000 2.144 114 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 114 D C 1.582 177.860 176.300 -0.036 0.000 0.984 114 D CA 1.186 55.140 54.000 -0.077 0.000 0.834 114 D CB -0.426 40.340 40.800 -0.056 0.000 0.955 114 D HN 0.354 nan 8.370 nan 0.000 0.465 115 N N 0.793 119.500 118.700 0.011 0.000 2.166 115 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 115 N C 1.803 177.403 175.510 0.149 0.000 1.019 115 N CA 0.137 53.262 53.050 0.124 0.000 0.856 115 N CB -0.421 38.168 38.487 0.169 0.000 0.993 115 N HN 0.167 nan 8.380 nan 0.000 0.426 116 L N 1.016 122.283 121.223 0.074 0.000 2.046 116 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 116 L C 1.901 178.810 176.870 0.065 0.000 1.077 116 L CA 1.718 56.605 54.840 0.080 0.000 0.747 116 L CB -1.267 40.820 42.059 0.047 0.000 0.896 116 L HN 0.104 nan 8.230 nan 0.000 0.432 117 A N -0.229 122.603 122.820 0.021 0.000 1.897 117 A HA -0.229 4.090 4.320 -0.001 0.000 0.215 117 A C 2.416 179.967 177.584 -0.055 0.000 1.181 117 A CA 1.580 53.616 52.037 -0.001 0.000 0.620 117 A CB -0.485 18.513 19.000 -0.004 0.000 0.821 117 A HN 0.464 nan 8.150 nan 0.000 0.443 118 K N -1.159 119.163 120.400 -0.130 0.000 2.044 118 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 118 K C 1.185 177.510 176.600 -0.459 0.000 1.049 118 K CA 2.019 58.098 56.287 -0.346 0.000 0.927 118 K CB -0.311 31.867 32.500 -0.536 0.000 0.713 118 K HN 0.431 nan 8.250 nan 0.000 0.443 119 F N 0.350 120.242 119.950 -0.096 0.000 2.765 119 F HA 0.171 4.697 4.527 -0.001 0.000 0.302 119 F C 0.362 176.168 175.800 0.011 0.000 1.111 119 F CA -0.019 57.959 58.000 -0.037 0.000 1.359 119 F CB -0.320 38.635 39.000 -0.074 0.000 1.097 119 F HN 0.154 nan 8.300 nan 0.000 0.577 120 N N 0.912 119.677 118.700 0.108 0.000 2.705 120 N HA -0.174 4.566 4.740 -0.001 0.000 0.255 120 N C -0.603 174.952 175.510 0.075 0.000 1.008 120 N CA 0.597 53.689 53.050 0.071 0.000 0.742 120 N CB -0.728 37.782 38.487 0.039 0.000 0.906 120 N HN 0.173 nan 8.380 nan 0.000 0.541 121 V N -2.695 117.276 119.914 0.094 0.000 3.093 121 V HA 0.574 4.694 4.120 -0.001 0.000 0.320 121 V C 1.174 177.255 176.094 -0.022 0.000 1.093 121 V CA -0.674 61.647 62.300 0.035 0.000 1.016 121 V CB 1.945 33.821 31.823 0.089 0.000 1.096 121 V HN 0.156 nan 8.190 nan 0.000 0.452 122 N N 0.383 118.990 118.700 -0.156 0.000 2.353 122 N HA 0.257 4.997 4.740 -0.001 0.000 0.185 122 N C -0.124 175.257 175.510 -0.216 0.000 1.098 122 N CA 0.586 53.468 53.050 -0.280 0.000 0.872 122 N CB 0.629 38.668 38.487 -0.747 0.000 0.970 122 N HN 0.803 nan 8.380 nan 0.000 0.467 123 M N 0.186 119.718 119.600 -0.114 0.000 2.322 123 M HA 0.499 4.978 4.480 -0.001 0.000 0.285 123 M C -2.214 174.135 176.300 0.081 0.000 1.119 123 M CA -0.473 54.849 55.300 0.037 0.000 0.953 123 M CB 2.236 34.907 32.600 0.118 0.000 1.701 123 M HN -0.110 nan 8.290 nan 0.000 0.479 124 A N 2.605 125.469 122.820 0.073 0.000 2.475 124 A HA 0.948 5.267 4.320 -0.001 0.000 0.301 124 A C -1.294 176.354 177.584 0.108 0.000 1.059 124 A CA -0.471 51.641 52.037 0.125 0.000 0.710 124 A CB 2.331 21.409 19.000 0.129 0.000 1.288 124 A HN 0.804 nan 8.150 nan 0.000 0.408 125 S N -0.205 115.559 115.700 0.108 0.000 2.819 125 S HA 0.878 5.347 4.470 -0.001 0.000 0.299 125 S C -1.527 173.090 174.600 0.027 0.000 1.192 125 S CA -0.493 57.733 58.200 0.044 0.000 0.847 125 S CB 0.891 64.180 63.200 0.149 0.000 1.224 125 S HN 0.795 nan 8.310 nan 0.000 0.537 126 L N 0.562 121.791 121.223 0.011 0.000 2.303 126 L HA 0.972 5.312 4.340 -0.001 0.000 0.256 126 L C -0.527 176.371 176.870 0.046 0.000 1.034 126 L CA -0.994 53.846 54.840 0.001 0.000 0.832 126 L CB 1.979 44.016 42.059 -0.038 0.000 1.403 126 L HN 0.809 nan 8.230 nan 0.000 0.419 127 A N 0.378 123.204 122.820 0.009 0.000 2.594 127 A HA 0.897 5.216 4.320 -0.001 0.000 0.291 127 A C -1.329 176.250 177.584 -0.008 0.000 1.105 127 A CA -0.566 51.482 52.037 0.020 0.000 0.694 127 A CB 2.128 21.137 19.000 0.016 0.000 1.291 127 A HN 0.597 nan 8.150 nan 0.000 0.410 128 V N -1.613 118.298 119.914 -0.005 0.000 2.962 128 V HA 0.649 4.768 4.120 -0.001 0.000 0.313 128 V C -0.477 175.603 176.094 -0.024 0.000 1.099 128 V CA -1.253 61.044 62.300 -0.006 0.000 0.971 128 V CB 1.463 33.291 31.823 0.008 0.000 1.028 128 V HN 0.888 nan 8.190 nan 0.000 0.430 129 K N 2.553 122.922 120.400 -0.051 0.000 2.414 129 K HA 0.472 4.792 4.320 -0.001 0.000 0.272 129 K C -0.716 175.743 176.600 -0.236 0.000 0.993 129 K CA 0.094 56.278 56.287 -0.172 0.000 0.964 129 K CB 0.747 33.075 32.500 -0.286 0.000 0.925 129 K HN 0.619 nan 8.250 nan 0.000 0.487 130 I N 2.632 123.067 120.570 -0.225 0.000 2.339 130 I HA 0.118 4.288 4.170 -0.001 0.000 0.290 130 I C 0.310 176.295 176.117 -0.220 0.000 0.994 130 I CA -0.441 60.783 61.300 -0.126 0.000 1.191 130 I CB 1.137 39.134 38.000 -0.005 0.000 1.343 130 I HN 0.703 nan 8.210 nan 0.000 0.458 131 H N 1.881 120.990 119.070 0.066 0.000 2.729 131 H HA 0.191 4.747 4.556 -0.001 0.000 0.263 131 H C -0.550 174.812 175.328 0.058 0.000 0.961 131 H CA -0.051 56.037 56.048 0.067 0.000 1.217 131 H CB 0.416 30.206 29.762 0.046 0.000 1.447 131 H HN 0.426 nan 8.280 nan 0.000 0.496 132 D N 0.031 120.517 120.400 0.143 0.000 2.193 132 D HA 0.303 4.942 4.640 -0.001 0.000 0.244 132 D C 0.822 177.162 176.300 0.067 0.000 1.064 132 D CA -0.083 53.973 54.000 0.093 0.000 0.845 132 D CB 1.800 42.645 40.800 0.075 0.000 1.148 132 D HN 0.229 nan 8.370 nan 0.000 0.464 133 A N 2.494 125.355 122.820 0.068 0.000 1.978 133 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 133 A C 1.822 179.477 177.584 0.118 0.000 1.170 133 A CA 1.550 53.645 52.037 0.098 0.000 0.636 133 A CB -0.453 18.572 19.000 0.041 0.000 0.810 133 A HN 0.727 nan 8.150 nan 0.000 0.448 134 E N -0.213 120.016 120.200 0.049 0.000 2.085 134 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 134 E C 2.009 178.649 176.600 0.066 0.000 0.994 134 E CA 1.504 57.927 56.400 0.038 0.000 0.801 134 E CB -0.173 29.535 29.700 0.013 0.000 0.743 134 E HN 0.788 nan 8.360 nan 0.000 0.453 135 E N 0.026 120.258 120.200 0.054 0.000 2.072 135 E HA -0.174 4.175 4.350 -0.001 0.000 0.190 135 E C 2.269 178.883 176.600 0.023 0.000 0.982 135 E CA 0.626 57.050 56.400 0.039 0.000 0.803 135 E CB -0.090 29.630 29.700 0.034 0.000 0.755 135 E HN 0.268 nan 8.360 nan 0.000 0.453 136 L N 0.311 121.536 121.223 0.003 0.000 2.043 136 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 136 L C 1.686 178.440 176.870 -0.193 0.000 1.075 136 L CA 1.784 56.544 54.840 -0.134 0.000 0.752 136 L CB -0.506 41.396 42.059 -0.263 0.000 0.891 136 L HN 0.168 nan 8.230 nan 0.000 0.432 137 F N -0.854 119.021 119.950 -0.124 0.000 2.797 137 F HA 0.146 4.673 4.527 -0.000 0.000 0.302 137 F C 1.032 176.798 175.800 -0.055 0.000 1.130 137 F CA -0.362 57.576 58.000 -0.104 0.000 1.387 137 F CB -0.725 38.191 39.000 -0.141 0.000 1.107 137 F HN 0.136 nan 8.300 nan 0.000 0.577 138 N N 1.700 120.452 118.700 0.087 0.000 2.420 138 N HA 0.058 4.797 4.740 -0.001 0.000 0.262 138 N C -1.954 173.576 175.510 0.033 0.000 1.144 138 N CA -1.886 51.198 53.050 0.057 0.000 0.952 138 N CB 1.222 39.734 38.487 0.041 0.000 1.081 138 N HN -0.093 nan 8.380 nan 0.000 0.480 139 P HA -0.031 nan 4.420 nan 0.000 0.225 139 P C 0.564 177.884 177.300 0.032 0.000 1.148 139 P CA 0.880 63.999 63.100 0.033 0.000 0.779 139 P CB 0.320 32.043 31.700 0.038 0.000 0.780 140 N N -0.457 118.262 118.700 0.031 0.000 2.409 140 N HA -0.004 4.736 4.740 -0.001 0.000 0.179 140 N C 0.671 176.200 175.510 0.031 0.000 1.032 140 N CA 0.361 53.428 53.050 0.030 0.000 0.898 140 N CB -0.068 38.434 38.487 0.025 0.000 0.971 140 N HN 0.073 nan 8.380 nan 0.000 0.441 141 A N 1.478 124.315 122.820 0.029 0.000 2.269 141 A HA 0.405 4.725 4.320 -0.001 0.000 0.302 141 A C 0.108 177.720 177.584 0.047 0.000 1.266 141 A CA -0.391 51.665 52.037 0.032 0.000 0.894 141 A CB 0.626 19.638 19.000 0.020 0.000 1.147 141 A HN -0.067 nan 8.150 nan 0.000 0.537 142 V N 4.130 124.092 119.914 0.080 0.000 2.408 142 V HA 0.162 4.281 4.120 -0.001 0.000 0.267 142 V C 0.251 176.430 176.094 0.142 0.000 1.047 142 V CA -0.273 62.103 62.300 0.126 0.000 0.937 142 V CB 0.549 32.497 31.823 0.207 0.000 0.999 142 V HN 0.848 nan 8.190 nan 0.000 0.472 143 K N 3.406 123.862 120.400 0.094 0.000 2.144 143 K HA 0.686 5.005 4.320 -0.001 0.000 0.270 143 K C -0.591 176.033 176.600 0.040 0.000 1.005 143 K CA -0.178 56.155 56.287 0.075 0.000 0.932 143 K CB 1.783 34.322 32.500 0.066 0.000 1.021 143 K HN 0.457 nan 8.250 nan 0.000 0.462 144 V N 3.821 123.719 119.914 -0.027 0.000 2.971 144 V HA 0.616 4.736 4.120 -0.001 0.000 0.309 144 V C -1.846 174.131 176.094 -0.195 0.000 1.130 144 V CA -0.806 61.358 62.300 -0.226 0.000 0.964 144 V CB 1.539 33.141 31.823 -0.368 0.000 1.029 144 V HN 0.604 nan 8.190 nan 0.000 0.427 145 L N 4.683 125.755 121.223 -0.251 0.000 2.409 145 L HA 0.830 5.169 4.340 -0.001 0.000 0.262 145 L C -0.227 176.510 176.870 -0.222 0.000 0.992 145 L CA -0.377 54.354 54.840 -0.181 0.000 0.817 145 L CB 2.609 44.608 42.059 -0.100 0.000 1.350 145 L HN 0.897 nan 8.230 nan 0.000 0.411 146 T N -3.194 111.242 114.554 -0.197 0.000 2.864 146 T HA 0.564 4.913 4.350 -0.001 0.000 0.289 146 T C -0.729 173.889 174.700 -0.138 0.000 1.082 146 T CA -0.835 61.148 62.100 -0.195 0.000 1.009 146 T CB 2.162 70.867 68.868 -0.271 0.000 1.234 146 T HN 0.590 nan 8.240 nan 0.000 0.526 147 D N -0.223 120.112 120.400 -0.108 0.000 2.469 147 D HA 0.196 4.836 4.640 -0.001 0.000 0.278 147 D C 1.383 177.618 176.300 -0.108 0.000 1.231 147 D CA -0.707 53.250 54.000 -0.070 0.000 1.075 147 D CB 0.400 41.200 40.800 0.001 0.000 1.121 147 D HN 0.818 nan 8.370 nan 0.000 0.571 148 K N -1.218 119.138 120.400 -0.073 0.000 2.360 148 K HA -0.103 4.217 4.320 -0.001 0.000 0.201 148 K C 0.135 176.667 176.600 -0.114 0.000 1.046 148 K CA 1.209 57.449 56.287 -0.078 0.000 0.945 148 K CB -0.155 32.321 32.500 -0.039 0.000 0.750 148 K HN 0.236 nan 8.250 nan 0.000 0.464 149 D N -0.065 120.224 120.400 -0.185 0.000 2.369 149 D HA 0.085 4.724 4.640 -0.001 0.000 0.211 149 D C 0.869 176.808 176.300 -0.601 0.000 1.077 149 D CA 0.779 54.585 54.000 -0.324 0.000 0.842 149 D CB 1.111 41.705 40.800 -0.343 0.000 0.947 149 D HN 0.509 nan 8.370 nan 0.000 0.509 150 G N 0.878 109.355 108.800 -0.539 0.000 2.176 150 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.232 150 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.232 150 G C -0.010 174.470 174.900 -0.699 0.000 0.986 150 G CA -0.503 44.174 45.100 -0.704 0.000 0.643 150 G HN 0.357 nan 8.290 nan 0.000 0.522 151 Y N 0.796 120.950 120.300 -0.244 0.000 2.436 151 Y HA 0.410 4.960 4.550 -0.001 0.000 0.336 151 Y C 1.359 177.142 175.900 -0.195 0.000 1.049 151 Y CA -1.038 56.953 58.100 -0.182 0.000 1.294 151 Y CB 1.122 39.530 38.460 -0.086 0.000 1.179 151 Y HN 0.034 nan 8.280 nan 0.000 0.520 152 V N 5.828 125.707 119.914 -0.059 0.000 2.694 152 V HA -0.155 3.965 4.120 -0.001 0.000 0.306 152 V C 1.016 177.049 176.094 -0.102 0.000 1.054 152 V CA 0.564 62.748 62.300 -0.192 0.000 1.161 152 V CB 0.468 32.097 31.823 -0.323 0.000 0.916 152 V HN 0.861 nan 8.190 nan 0.000 0.490 153 L N 3.739 124.888 121.223 -0.123 0.000 2.262 153 L HA 0.290 4.630 4.340 -0.001 0.000 0.197 153 L C 0.153 177.071 176.870 0.080 0.000 1.073 153 L CA 0.831 55.659 54.840 -0.021 0.000 0.800 153 L CB 0.117 42.163 42.059 -0.022 0.000 0.987 153 L HN 0.652 nan 8.230 nan 0.000 0.470 154 Y N -1.286 118.898 120.300 -0.195 0.000 2.641 154 Y HA 0.469 5.018 4.550 -0.001 0.000 0.333 154 Y C -1.685 174.075 175.900 -0.233 0.000 1.174 154 Y CA -1.837 56.196 58.100 -0.112 0.000 1.057 154 Y CB 1.334 39.782 38.460 -0.021 0.000 1.322 154 Y HN -0.201 nan 8.280 nan 0.000 0.457 155 F N 2.278 121.786 119.950 -0.737 0.000 2.522 155 F HA 0.765 5.291 4.527 -0.001 0.000 0.324 155 F C 0.047 175.355 175.800 -0.820 0.000 1.077 155 F CA -0.588 57.090 58.000 -0.537 0.000 0.944 155 F CB 2.318 41.100 39.000 -0.364 0.000 1.175 155 F HN 0.370 nan 8.300 nan 0.000 0.468 156 S N 0.998 116.601 115.700 -0.161 0.000 2.565 156 S HA 0.394 4.864 4.470 -0.001 0.000 0.274 156 S C 0.037 174.655 174.600 0.030 0.000 1.144 156 S CA -0.801 57.351 58.200 -0.080 0.000 0.849 156 S CB 1.387 64.646 63.200 0.098 0.000 1.103 156 S HN 0.728 nan 8.310 nan 0.000 0.455 157 R N 0.967 121.495 120.500 0.047 0.000 2.276 157 R HA 0.229 4.569 4.340 -0.001 0.000 0.196 157 R C 0.426 176.744 176.300 0.029 0.000 0.961 157 R CA 0.223 56.348 56.100 0.041 0.000 1.024 157 R CB 0.055 30.381 30.300 0.044 0.000 0.940 157 R HN 0.428 nan 8.270 nan 0.000 0.480 158 S N 0.445 116.179 115.700 0.057 0.000 2.617 158 S HA 0.161 4.631 4.470 -0.001 0.000 0.269 158 S C 0.054 174.657 174.600 0.004 0.000 1.292 158 S CA -0.605 57.621 58.200 0.042 0.000 1.010 158 S CB 1.938 65.198 63.200 0.101 0.000 0.944 158 S HN -0.123 nan 8.310 nan 0.000 0.536 159 V N 4.363 124.223 119.914 -0.090 0.000 2.446 159 V HA 0.230 4.349 4.120 -0.001 0.000 0.276 159 V C 0.140 176.301 176.094 0.112 0.000 1.030 159 V CA 0.283 62.498 62.300 -0.142 0.000 1.033 159 V CB -0.893 30.619 31.823 -0.520 0.000 0.993 159 V HN 0.634 nan 8.190 nan 0.000 0.477 160 I N 4.523 125.201 120.570 0.179 0.000 2.656 160 I HA 0.683 4.852 4.170 -0.001 0.000 0.292 160 I C -2.778 173.510 176.117 0.286 0.000 1.144 160 I CA -2.390 59.051 61.300 0.234 0.000 1.038 160 I CB 2.780 40.889 38.000 0.181 0.000 1.244 160 I HN 0.333 nan 8.210 nan 0.000 0.420 161 P HA 0.102 nan 4.420 nan 0.000 0.276 161 P C -1.348 176.101 177.300 0.247 0.000 1.244 161 P CA -0.010 63.171 63.100 0.135 0.000 0.801 161 P CB 0.844 32.520 31.700 -0.040 0.000 1.006 162 Y N 1.232 121.577 120.300 0.076 0.000 2.377 162 Y HA 0.124 4.673 4.550 -0.001 0.000 0.330 162 Y C 0.546 176.331 175.900 -0.192 0.000 1.108 162 Y CA 0.139 58.277 58.100 0.065 0.000 1.308 162 Y CB 0.337 38.860 38.460 0.105 0.000 1.216 162 Y HN 0.259 nan 8.280 nan 0.000 0.518 163 D N 6.940 126.686 120.400 -1.091 0.000 2.456 163 D HA 0.138 4.777 4.640 -0.001 0.000 0.219 163 D C 0.895 176.772 176.300 -0.706 0.000 1.126 163 D CA -0.053 53.389 54.000 -0.931 0.000 0.890 163 D CB 0.465 40.502 40.800 -1.272 0.000 1.025 163 D HN 0.720 nan 8.370 nan 0.000 0.511 164 R N 2.366 122.775 120.500 -0.152 0.000 2.154 164 R HA -0.186 4.153 4.340 -0.001 0.000 0.236 164 R C 0.841 177.158 176.300 0.027 0.000 1.121 164 R CA 1.638 57.801 56.100 0.105 0.000 0.915 164 R CB -0.316 30.059 30.300 0.125 0.000 0.856 164 R HN 0.518 nan 8.270 nan 0.000 0.431 165 D N 0.345 120.731 120.400 -0.023 0.000 2.182 165 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 165 D C 1.813 178.121 176.300 0.014 0.000 0.986 165 D CA 1.250 55.250 54.000 0.000 0.000 0.847 165 D CB -0.069 40.722 40.800 -0.014 0.000 0.942 165 D HN 0.452 nan 8.370 nan 0.000 0.467 166 Q N -1.552 118.231 119.800 -0.030 0.000 2.378 166 Q HA 0.093 4.432 4.340 -0.001 0.000 0.216 166 Q C 0.882 177.097 176.000 0.359 0.000 0.892 166 Q CA 0.107 55.975 55.803 0.109 0.000 0.931 166 Q CB 0.506 29.308 28.738 0.106 0.000 1.086 166 Q HN 0.214 nan 8.270 nan 0.000 0.528 167 F N -0.374 119.484 119.950 -0.154 0.000 2.731 167 F HA 0.155 4.681 4.527 -0.001 0.000 0.298 167 F C 1.789 177.603 175.800 0.024 0.000 1.106 167 F CA -0.109 57.773 58.000 -0.197 0.000 1.329 167 F CB -0.176 38.376 39.000 -0.747 0.000 1.100 167 F HN 0.028 nan 8.300 nan 0.000 0.592 168 M N 0.660 120.427 119.600 0.278 0.000 2.539 168 M HA -0.280 4.200 4.480 -0.001 0.000 0.265 168 M C 0.315 176.734 176.300 0.200 0.000 1.064 168 M CA 1.971 57.437 55.300 0.277 0.000 1.077 168 M CB -1.450 31.258 32.600 0.181 0.000 1.246 168 M HN 0.057 nan 8.290 nan 0.000 0.470 169 N N 0.820 119.598 118.700 0.129 0.000 2.806 169 N HA 0.328 5.067 4.740 -0.001 0.000 0.315 169 N C -0.649 174.893 175.510 0.053 0.000 1.738 169 N CA -0.187 52.913 53.050 0.083 0.000 0.993 169 N CB 0.194 38.717 38.487 0.061 0.000 1.324 169 N HN 0.293 nan 8.380 nan 0.000 0.493 170 L N -1.133 120.118 121.223 0.046 0.000 2.453 170 L HA 0.198 4.538 4.340 -0.001 0.000 0.272 170 L C 0.864 177.701 176.870 -0.054 0.000 1.182 170 L CA -0.150 54.678 54.840 -0.018 0.000 0.858 170 L CB 0.907 42.911 42.059 -0.092 0.000 1.120 170 L HN 0.391 nan 8.230 nan 0.000 0.474 171 Q N 0.670 120.432 119.800 -0.063 0.000 2.322 171 Q HA 0.247 4.586 4.340 -0.001 0.000 0.250 171 Q C -0.572 175.369 176.000 -0.098 0.000 0.853 171 Q CA -0.234 55.529 55.803 -0.066 0.000 0.951 171 Q CB 0.782 29.498 28.738 -0.037 0.000 1.114 171 Q HN 0.767 nan 8.270 nan 0.000 0.523 172 D N 1.449 121.777 120.400 -0.120 0.000 2.364 172 D HA 0.097 4.736 4.640 -0.001 0.000 0.251 172 D C 0.856 177.035 176.300 -0.201 0.000 1.282 172 D CA -0.364 53.553 54.000 -0.139 0.000 0.927 172 D CB 1.842 42.589 40.800 -0.088 0.000 1.267 172 D HN 0.034 nan 8.370 nan 0.000 0.531 173 V N 1.812 121.524 119.914 -0.336 0.000 2.392 173 V HA -0.252 3.867 4.120 -0.001 0.000 0.249 173 V C 1.777 177.678 176.094 -0.323 0.000 1.059 173 V CA 1.430 63.417 62.300 -0.520 0.000 1.051 173 V CB -0.772 30.432 31.823 -1.032 0.000 0.658 173 V HN 0.421 nan 8.190 nan 0.000 0.455 174 Q N 0.197 119.863 119.800 -0.223 0.000 2.364 174 Q HA -0.092 4.247 4.340 -0.001 0.000 0.209 174 Q C 1.909 177.865 176.000 -0.074 0.000 0.977 174 Q CA 1.387 57.115 55.803 -0.124 0.000 0.885 174 Q CB -0.133 28.549 28.738 -0.094 0.000 0.941 174 Q HN 0.693 nan 8.270 nan 0.000 0.464 175 K N 0.202 120.556 120.400 -0.077 0.000 2.358 175 K HA 0.098 4.417 4.320 -0.001 0.000 0.200 175 K C 0.133 176.726 176.600 -0.012 0.000 1.030 175 K CA -0.082 56.184 56.287 -0.036 0.000 1.097 175 K CB 1.006 33.485 32.500 -0.034 0.000 0.862 175 K HN 0.040 nan 8.250 nan 0.000 0.534 176 V N 0.310 120.214 119.914 -0.017 0.000 2.715 176 V HA 0.115 4.235 4.120 -0.001 0.000 0.299 176 V C 0.028 176.172 176.094 0.084 0.000 1.054 176 V CA -0.625 61.704 62.300 0.048 0.000 1.077 176 V CB 1.149 33.026 31.823 0.089 0.000 0.972 176 V HN 0.081 nan 8.190 nan 0.000 0.484 177 Q N 4.255 124.113 119.800 0.097 0.000 2.349 177 Q HA 0.438 4.777 4.340 -0.001 0.000 0.254 177 Q C -0.878 175.204 176.000 0.138 0.000 0.980 177 Q CA -0.345 55.516 55.803 0.097 0.000 0.924 177 Q CB 1.154 29.933 28.738 0.069 0.000 1.209 177 Q HN 0.898 nan 8.270 nan 0.000 0.445 178 L N 2.353 123.675 121.223 0.165 0.000 2.395 178 L HA 0.280 4.620 4.340 -0.001 0.000 0.269 178 L C 1.043 178.026 176.870 0.187 0.000 1.133 178 L CA -0.410 54.570 54.840 0.233 0.000 0.812 178 L CB 1.021 43.237 42.059 0.262 0.000 1.125 178 L HN 0.670 nan 8.230 nan 0.000 0.452 179 S N -0.439 115.372 115.700 0.184 0.000 2.661 179 S HA 0.108 4.578 4.470 -0.001 0.000 0.265 179 S C -0.251 174.377 174.600 0.047 0.000 1.225 179 S CA -0.791 57.444 58.200 0.059 0.000 0.986 179 S CB 1.156 64.334 63.200 -0.038 0.000 1.008 179 S HN 0.641 nan 8.310 nan 0.000 0.565 180 D N -0.271 120.116 120.400 -0.021 0.000 2.639 180 D HA 0.599 5.239 4.640 -0.001 0.000 0.233 180 D C 0.266 176.484 176.300 -0.137 0.000 1.161 180 D CA -0.123 53.854 54.000 -0.039 0.000 1.003 180 D CB -0.289 40.504 40.800 -0.011 0.000 1.034 180 D HN 0.651 nan 8.370 nan 0.000 0.514 181 A N 2.346 125.004 122.820 -0.270 0.000 2.701 181 A HA 0.158 4.477 4.320 -0.001 0.000 0.241 181 A C -0.425 176.859 177.584 -0.501 0.000 1.231 181 A CA -0.324 51.467 52.037 -0.410 0.000 1.003 181 A CB 0.017 18.704 19.000 -0.522 0.000 1.281 181 A HN 0.368 nan 8.150 nan 0.000 0.600 182 Y N 0.135 120.389 120.300 -0.076 0.000 2.308 182 Y HA 0.657 5.206 4.550 -0.001 0.000 0.329 182 Y C -0.017 175.827 175.900 -0.094 0.000 1.111 182 Y CA -0.379 57.677 58.100 -0.074 0.000 1.179 182 Y CB 1.047 39.474 38.460 -0.055 0.000 1.201 182 Y HN 0.072 nan 8.280 nan 0.000 0.483 183 L N 4.081 125.349 121.223 0.075 0.000 2.385 183 L HA 0.544 4.884 4.340 -0.001 0.000 0.273 183 L C -0.472 176.425 176.870 0.045 0.000 0.990 183 L CA -0.903 53.946 54.840 0.015 0.000 0.821 183 L CB 2.259 44.296 42.059 -0.037 0.000 1.279 183 L HN 0.555 nan 8.230 nan 0.000 0.412 184 R N 2.559 123.082 120.500 0.038 0.000 2.229 184 R HA 0.257 4.597 4.340 -0.001 0.000 0.328 184 R C -0.291 176.066 176.300 0.095 0.000 1.009 184 R CA -0.510 55.627 56.100 0.061 0.000 0.864 184 R CB 0.681 31.000 30.300 0.032 0.000 1.085 184 R HN 0.648 nan 8.270 nan 0.000 0.453 185 H N 5.799 124.893 119.070 0.041 0.000 2.848 185 H HA 0.075 4.631 4.556 -0.001 0.000 0.341 185 H C -0.482 174.851 175.328 0.009 0.000 1.060 185 H CA -0.297 55.788 56.048 0.062 0.000 1.444 185 H CB 0.751 30.641 29.762 0.213 0.000 1.446 185 H HN 0.376 nan 8.280 nan 0.000 0.583 186 I N 4.390 124.720 120.570 -0.401 0.000 2.377 186 I HA 0.051 4.221 4.170 -0.001 0.000 0.293 186 I C 1.484 177.138 176.117 -0.771 0.000 0.987 186 I CA -0.322 60.723 61.300 -0.426 0.000 1.185 186 I CB 1.184 39.057 38.000 -0.211 0.000 1.341 186 I HN 0.853 nan 8.210 nan 0.000 0.455 187 G N 6.935 115.404 108.800 -0.551 0.000 3.337 187 G HA2 0.078 4.038 3.960 -0.001 0.000 0.226 187 G HA3 0.078 4.038 3.960 -0.001 0.000 0.226 187 G C 0.332 174.984 174.900 -0.413 0.000 1.295 187 G CA 0.085 44.892 45.100 -0.488 0.000 1.427 187 G HN 0.563 nan 8.290 nan 0.000 0.535 188 I N -0.183 120.077 120.570 -0.516 0.000 2.354 188 I HA 0.642 4.811 4.170 -0.001 0.000 0.292 188 I C -1.123 174.749 176.117 -0.409 0.000 0.989 188 I CA -1.239 59.896 61.300 -0.275 0.000 1.188 188 I CB 1.118 39.030 38.000 -0.147 0.000 1.342 188 I HN 0.070 nan 8.210 nan 0.000 0.457 189 Y N 5.479 125.756 120.300 -0.039 0.000 2.570 189 Y HA 0.780 5.329 4.550 -0.001 0.000 0.345 189 Y C -0.054 175.695 175.900 -0.251 0.000 1.014 189 Y CA -0.922 57.063 58.100 -0.191 0.000 1.063 189 Y CB 2.010 40.235 38.460 -0.392 0.000 1.272 189 Y HN 0.560 nan 8.280 nan 0.000 0.477 190 A N 1.526 124.245 122.820 -0.168 0.000 2.371 190 A HA 0.872 5.191 4.320 -0.001 0.000 0.311 190 A C -2.059 175.416 177.584 -0.182 0.000 1.068 190 A CA -0.622 51.355 52.037 -0.100 0.000 0.744 190 A CB 0.657 19.631 19.000 -0.044 0.000 1.239 190 A HN 0.668 nan 8.150 nan 0.000 0.435 191 Y N 0.417 120.841 120.300 0.207 0.000 2.615 191 Y HA 0.602 5.151 4.550 -0.001 0.000 0.341 191 Y C 0.300 176.315 175.900 0.191 0.000 1.089 191 Y CA -1.073 57.168 58.100 0.234 0.000 1.049 191 Y CB 1.324 39.974 38.460 0.316 0.000 1.296 191 Y HN 0.569 nan 8.280 nan 0.000 0.470 192 R N 0.729 121.459 120.500 0.383 0.000 2.308 192 R HA 0.446 4.786 4.340 -0.001 0.000 0.305 192 R C 0.795 177.256 176.300 0.269 0.000 1.053 192 R CA 0.250 56.504 56.100 0.258 0.000 0.957 192 R CB 1.322 31.742 30.300 0.199 0.000 1.022 192 R HN 1.015 nan 8.270 nan 0.000 0.461 193 A N 3.328 126.261 122.820 0.189 0.000 1.927 193 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 193 A C 2.047 179.680 177.584 0.081 0.000 1.185 193 A CA 2.234 54.348 52.037 0.127 0.000 0.639 193 A CB -0.854 18.203 19.000 0.094 0.000 0.820 193 A HN 0.831 nan 8.150 nan 0.000 0.451 194 G N -1.830 107.026 108.800 0.093 0.000 2.432 194 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 194 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 194 G C 1.387 176.315 174.900 0.047 0.000 1.135 194 G CA 1.092 46.225 45.100 0.054 0.000 0.767 194 G HN 0.530 nan 8.290 nan 0.000 0.550 195 F N 1.395 121.334 119.950 -0.018 0.000 2.234 195 F HA 0.108 4.634 4.527 -0.001 0.000 0.299 195 F C 2.371 178.110 175.800 -0.101 0.000 1.087 195 F CA 0.532 58.503 58.000 -0.048 0.000 1.340 195 F CB -0.105 38.925 39.000 0.051 0.000 1.031 195 F HN 0.100 nan 8.300 nan 0.000 0.500 196 I N 0.540 120.959 120.570 -0.252 0.000 2.208 196 I HA -0.370 3.799 4.170 -0.001 0.000 0.245 196 I C 2.262 178.116 176.117 -0.438 0.000 1.097 196 I CA 1.642 62.677 61.300 -0.441 0.000 1.363 196 I CB -0.546 37.249 38.000 -0.340 0.000 1.051 196 I HN 0.112 nan 8.210 nan 0.000 0.413 197 K N 0.237 120.449 120.400 -0.315 0.000 2.063 197 K HA -0.276 4.044 4.320 -0.001 0.000 0.208 197 K C 2.143 178.517 176.600 -0.377 0.000 1.048 197 K CA 1.622 57.743 56.287 -0.277 0.000 0.928 197 K CB -0.259 32.133 32.500 -0.180 0.000 0.713 197 K HN 0.199 nan 8.250 nan 0.000 0.442 198 Q N 0.402 119.891 119.800 -0.518 0.000 2.046 198 Q HA -0.206 4.134 4.340 -0.001 0.000 0.200 198 Q C 1.961 177.337 176.000 -1.040 0.000 0.975 198 Q CA 1.389 56.735 55.803 -0.762 0.000 0.836 198 Q CB -0.449 27.811 28.738 -0.797 0.000 0.896 198 Q HN 0.332 nan 8.270 nan 0.000 0.428 199 Y N 0.755 120.305 120.300 -1.250 0.000 2.081 199 Y HA -0.228 4.321 4.550 -0.001 0.000 0.280 199 Y C 2.128 177.797 175.900 -0.385 0.000 1.163 199 Y CA 1.902 59.480 58.100 -0.870 0.000 1.135 199 Y CB -0.903 37.018 38.460 -0.897 0.000 0.970 199 Y HN 0.152 nan 8.280 nan 0.000 0.498 200 V N -0.787 118.974 119.914 -0.253 0.000 2.809 200 V HA -0.192 3.927 4.120 -0.001 0.000 0.256 200 V C 2.060 178.091 176.094 -0.104 0.000 1.080 200 V CA 2.009 64.189 62.300 -0.200 0.000 1.102 200 V CB -0.990 30.677 31.823 -0.260 0.000 0.705 200 V HN 0.526 nan 8.190 nan 0.000 0.475 201 Q N -0.920 118.778 119.800 -0.170 0.000 2.245 201 Q HA -0.046 4.293 4.340 -0.001 0.000 0.201 201 Q C 0.722 176.748 176.000 0.043 0.000 0.955 201 Q CA 0.165 55.903 55.803 -0.108 0.000 0.870 201 Q CB 0.077 28.700 28.738 -0.191 0.000 0.945 201 Q HN 0.729 nan 8.270 nan 0.000 0.461 202 W N 1.278 122.588 121.300 0.017 0.000 2.193 202 W HA 0.282 4.941 4.660 -0.001 0.000 0.338 202 W C 0.440 176.990 176.519 0.052 0.000 1.310 202 W CA -0.757 56.617 57.345 0.049 0.000 1.243 202 W CB -0.219 29.288 29.460 0.078 0.000 1.165 202 W HN 0.145 nan 8.180 nan 0.000 0.566 203 A N 5.927 128.919 122.820 0.288 0.000 2.466 203 A HA 0.329 4.649 4.320 -0.001 0.000 0.238 203 A C -2.051 175.612 177.584 0.132 0.000 1.074 203 A CA -0.919 51.214 52.037 0.160 0.000 0.774 203 A CB -0.665 18.406 19.000 0.119 0.000 1.015 203 A HN 0.328 nan 8.150 nan 0.000 0.498 204 P HA 0.217 nan 4.420 nan 0.000 0.269 204 P C -0.043 177.250 177.300 -0.012 0.000 1.209 204 P CA 0.281 63.407 63.100 0.042 0.000 0.776 204 P CB 0.676 32.388 31.700 0.021 0.000 0.876 205 T N -1.415 113.103 114.554 -0.060 0.000 2.918 205 T HA 0.234 4.584 4.350 -0.001 0.000 0.286 205 T C 0.971 175.562 174.700 -0.180 0.000 1.026 205 T CA -0.648 61.322 62.100 -0.215 0.000 1.031 205 T CB 1.501 70.145 68.868 -0.374 0.000 1.046 205 T HN 0.417 nan 8.240 nan 0.000 0.479 206 Q N 0.126 119.788 119.800 -0.230 0.000 2.170 206 Q HA -0.103 4.236 4.340 -0.001 0.000 0.203 206 Q C 1.718 177.653 176.000 -0.108 0.000 0.976 206 Q CA 1.009 56.730 55.803 -0.137 0.000 0.858 206 Q CB -0.200 28.460 28.738 -0.130 0.000 0.907 206 Q HN 0.705 nan 8.270 nan 0.000 0.433 207 L N 1.563 122.688 121.223 -0.163 0.000 1.994 207 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 207 L C 2.295 179.166 176.870 0.001 0.000 1.071 207 L CA 2.463 57.270 54.840 -0.054 0.000 0.745 207 L CB -0.623 41.407 42.059 -0.048 0.000 0.892 207 L HN 0.435 nan 8.230 nan 0.000 0.431 208 E N -1.857 118.332 120.200 -0.019 0.000 2.150 208 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 208 E C 1.607 178.214 176.600 0.011 0.000 0.985 208 E CA 1.268 57.676 56.400 0.013 0.000 0.814 208 E CB -0.540 29.177 29.700 0.028 0.000 0.752 208 E HN 0.523 nan 8.360 nan 0.000 0.466 209 N N 0.886 119.583 118.700 -0.006 0.000 2.244 209 N HA -0.054 4.686 4.740 -0.001 0.000 0.183 209 N C 1.988 177.502 175.510 0.008 0.000 1.016 209 N CA 0.834 53.884 53.050 -0.001 0.000 0.866 209 N CB -0.049 38.430 38.487 -0.013 0.000 0.980 209 N HN 0.275 nan 8.380 nan 0.000 0.430 210 L N 1.234 122.464 121.223 0.011 0.000 2.034 210 L HA -0.036 4.304 4.340 -0.001 0.000 0.203 210 L C 2.109 179.002 176.870 0.038 0.000 1.074 210 L CA 0.987 55.842 54.840 0.024 0.000 0.748 210 L CB -0.238 41.839 42.059 0.029 0.000 0.905 210 L HN 0.047 nan 8.230 nan 0.000 0.439 211 E N -0.032 120.198 120.200 0.050 0.000 2.358 211 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 211 E C 0.025 176.647 176.600 0.036 0.000 1.010 211 E CA 0.177 56.609 56.400 0.053 0.000 0.856 211 E CB 0.225 29.963 29.700 0.062 0.000 0.795 211 E HN 0.176 nan 8.360 nan 0.000 0.504 212 K N -0.278 120.140 120.400 0.029 0.000 3.125 212 K HA -0.172 4.147 4.320 -0.001 0.000 0.268 212 K C -0.680 175.936 176.600 0.026 0.000 1.078 212 K CA 0.532 56.835 56.287 0.026 0.000 0.775 212 K CB -2.066 30.451 32.500 0.027 0.000 1.253 212 K HN 0.197 nan 8.250 nan 0.000 0.486 213 L N 1.134 122.368 121.223 0.019 0.000 2.427 213 L HA 0.166 4.506 4.340 -0.001 0.000 0.264 213 L C 1.689 178.565 176.870 0.009 0.000 0.989 213 L CA -0.621 54.220 54.840 0.001 0.000 0.865 213 L CB 1.436 43.470 42.059 -0.041 0.000 1.209 213 L HN 0.193 nan 8.230 nan 0.000 0.430 214 E N 1.988 122.211 120.200 0.039 0.000 2.171 214 E HA -0.297 4.052 4.350 -0.001 0.000 0.197 214 E C 1.382 178.074 176.600 0.154 0.000 0.997 214 E CA 1.312 57.770 56.400 0.097 0.000 0.810 214 E CB -0.009 29.741 29.700 0.084 0.000 0.738 214 E HN 0.736 nan 8.360 nan 0.000 0.467 215 Q N 1.416 121.237 119.800 0.035 0.000 2.437 215 Q HA -0.091 4.248 4.340 -0.001 0.000 0.210 215 Q C 2.080 178.041 176.000 -0.065 0.000 0.972 215 Q CA 0.921 56.691 55.803 -0.056 0.000 0.903 215 Q CB -0.340 28.174 28.738 -0.373 0.000 0.967 215 Q HN 0.452 nan 8.270 nan 0.000 0.486 216 L N 0.517 121.728 121.223 -0.019 0.000 2.376 216 L HA -0.000 4.339 4.340 -0.001 0.000 0.219 216 L C 2.771 179.712 176.870 0.117 0.000 1.133 216 L CA 0.677 55.564 54.840 0.079 0.000 0.816 216 L CB -0.386 41.727 42.059 0.090 0.000 0.933 216 L HN 0.220 nan 8.230 nan 0.000 0.449 217 R N 0.080 120.645 120.500 0.108 0.000 2.115 217 R HA -0.123 4.216 4.340 -0.001 0.000 0.230 217 R C 2.103 178.433 176.300 0.050 0.000 1.111 217 R CA 1.179 57.358 56.100 0.131 0.000 0.976 217 R CB 0.015 30.466 30.300 0.250 0.000 0.870 217 R HN 0.173 nan 8.270 nan 0.000 0.445 218 V N 1.225 121.139 119.914 0.000 0.000 2.307 218 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 218 V C 2.369 178.464 176.094 0.001 0.000 1.045 218 V CA 1.504 63.813 62.300 0.015 0.000 1.024 218 V CB -0.386 31.451 31.823 0.023 0.000 0.651 218 V HN 0.326 nan 8.190 nan 0.000 0.449 219 L N -1.211 120.062 121.223 0.084 0.000 2.046 219 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 219 L C 2.538 179.435 176.870 0.045 0.000 1.077 219 L CA 1.950 56.851 54.840 0.101 0.000 0.747 219 L CB -0.698 41.492 42.059 0.219 0.000 0.896 219 L HN 0.394 nan 8.230 nan 0.000 0.432 220 Y N 1.152 121.418 120.300 -0.055 0.000 2.224 220 Y HA -0.202 4.347 4.550 -0.001 0.000 0.289 220 Y C 2.150 177.917 175.900 -0.222 0.000 1.146 220 Y CA 1.433 59.473 58.100 -0.100 0.000 1.182 220 Y CB -0.229 38.182 38.460 -0.082 0.000 0.983 220 Y HN 0.200 nan 8.280 nan 0.000 0.524 221 N N 0.124 118.570 118.700 -0.423 0.000 2.362 221 N HA 0.055 4.795 4.740 -0.001 0.000 0.204 221 N C 1.021 176.248 175.510 -0.471 0.000 1.166 221 N CA 0.892 53.504 53.050 -0.730 0.000 0.831 221 N CB -0.116 37.389 38.487 -1.637 0.000 1.008 221 N HN 0.533 nan 8.380 nan 0.000 0.472 222 G N 1.654 110.280 108.800 -0.290 0.000 2.225 222 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.267 222 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.267 222 G C -0.014 174.837 174.900 -0.081 0.000 1.024 222 G CA 0.376 45.379 45.100 -0.162 0.000 0.784 222 G HN 0.425 nan 8.290 nan 0.000 0.507 223 E N -0.068 120.108 120.200 -0.039 0.000 2.200 223 E HA 0.525 4.874 4.350 -0.001 0.000 0.283 223 E C 0.811 177.404 176.600 -0.012 0.000 1.015 223 E CA -0.952 55.470 56.400 0.038 0.000 0.819 223 E CB 0.398 30.229 29.700 0.218 0.000 1.081 223 E HN 0.407 nan 8.360 nan 0.000 0.397 224 R N 4.504 124.964 120.500 -0.067 0.000 2.489 224 R HA 0.244 4.583 4.340 -0.001 0.000 0.287 224 R C -0.589 175.696 176.300 -0.025 0.000 1.053 224 R CA 0.024 56.068 56.100 -0.093 0.000 1.036 224 R CB 0.288 30.443 30.300 -0.242 0.000 0.966 224 R HN 0.602 nan 8.270 nan 0.000 0.432 225 I N 3.853 124.459 120.570 0.061 0.000 2.465 225 I HA 0.210 4.380 4.170 -0.001 0.000 0.291 225 I C -0.321 175.898 176.117 0.171 0.000 1.014 225 I CA -0.870 60.506 61.300 0.126 0.000 1.093 225 I CB 1.789 39.903 38.000 0.190 0.000 1.267 225 I HN 0.599 nan 8.210 nan 0.000 0.431 226 H N 6.413 125.530 119.070 0.078 0.000 2.459 226 H HA 0.610 5.166 4.556 -0.001 0.000 0.332 226 H C -1.715 173.558 175.328 -0.092 0.000 1.094 226 H CA -0.409 55.611 56.048 -0.046 0.000 1.224 226 H CB 1.872 31.520 29.762 -0.190 0.000 1.449 226 H HN 0.298 nan 8.280 nan 0.000 0.484 227 V N 5.317 124.789 119.914 -0.737 0.000 2.656 227 V HA 0.264 4.384 4.120 -0.001 0.000 0.307 227 V C -0.259 175.478 176.094 -0.595 0.000 1.051 227 V CA -0.694 61.341 62.300 -0.441 0.000 0.893 227 V CB 2.080 33.738 31.823 -0.275 0.000 0.999 227 V HN 0.852 nan 8.190 nan 0.000 0.426 228 E N 2.977 123.020 120.200 -0.263 0.000 2.367 228 E HA 0.547 4.897 4.350 -0.001 0.000 0.273 228 E C -1.448 175.111 176.600 -0.068 0.000 0.903 228 E CA -1.027 55.285 56.400 -0.147 0.000 0.764 228 E CB 2.286 32.018 29.700 0.053 0.000 1.252 228 E HN 0.551 nan 8.360 nan 0.000 0.446 229 L N 2.888 124.079 121.223 -0.054 0.000 2.513 229 L HA 0.301 4.640 4.340 -0.001 0.000 0.272 229 L C -0.246 176.619 176.870 -0.009 0.000 1.187 229 L CA 0.509 55.330 54.840 -0.031 0.000 0.895 229 L CB 0.304 42.347 42.059 -0.027 0.000 1.147 229 L HN 0.622 nan 8.230 nan 0.000 0.483 230 A N 5.205 128.019 122.820 -0.009 0.000 2.511 230 A HA 0.111 4.431 4.320 -0.001 0.000 0.242 230 A C 1.180 178.766 177.584 0.004 0.000 1.069 230 A CA 0.011 52.045 52.037 -0.004 0.000 0.763 230 A CB 0.026 19.020 19.000 -0.011 0.000 1.001 230 A HN 0.936 nan 8.150 nan 0.000 0.498 231 K N 0.484 120.888 120.400 0.007 0.000 2.209 231 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 231 K C 0.074 176.680 176.600 0.010 0.000 1.048 231 K CA 1.376 57.669 56.287 0.010 0.000 0.940 231 K CB 0.061 32.567 32.500 0.010 0.000 0.729 231 K HN 0.818 nan 8.250 nan 0.000 0.451 232 E N -0.039 120.166 120.200 0.008 0.000 2.343 232 E HA 0.190 4.540 4.350 -0.001 0.000 0.278 232 E C -1.472 175.132 176.600 0.007 0.000 0.910 232 E CA -0.565 55.841 56.400 0.010 0.000 0.757 232 E CB 2.856 32.561 29.700 0.008 0.000 1.218 232 E HN -0.236 nan 8.360 nan 0.000 0.435 233 V N 4.546 124.467 119.914 0.013 0.000 2.439 233 V HA 0.150 4.269 4.120 -0.001 0.000 0.271 233 V C -1.648 174.449 176.094 0.005 0.000 1.040 233 V CA -0.969 61.339 62.300 0.012 0.000 1.002 233 V CB -0.149 31.690 31.823 0.026 0.000 1.000 233 V HN 0.542 nan 8.190 nan 0.000 0.477 234 P HA 0.390 nan 4.420 nan 0.000 0.278 234 P C -0.386 176.911 177.300 -0.005 0.000 1.238 234 P CA -0.310 62.786 63.100 -0.006 0.000 0.794 234 P CB 1.277 32.967 31.700 -0.016 0.000 0.955 235 A N 2.864 125.682 122.820 -0.004 0.000 2.386 235 A HA 0.288 4.608 4.320 -0.001 0.000 0.248 235 A C 0.405 177.984 177.584 -0.007 0.000 1.082 235 A CA -0.525 51.509 52.037 -0.005 0.000 0.789 235 A CB -0.045 18.951 19.000 -0.007 0.000 1.025 235 A HN 0.414 nan 8.150 nan 0.000 0.490 236 V N 1.336 121.247 119.914 -0.006 0.000 2.843 236 V HA 0.343 4.462 4.120 -0.001 0.000 0.305 236 V C 1.477 177.567 176.094 -0.006 0.000 1.065 236 V CA 0.315 62.611 62.300 -0.007 0.000 1.116 236 V CB 0.737 32.557 31.823 -0.004 0.000 0.968 236 V HN 1.130 nan 8.190 nan 0.000 0.487 237 G N 2.786 111.584 108.800 -0.004 0.000 2.544 237 G HA2 0.365 4.325 3.960 -0.001 0.000 0.242 237 G HA3 0.365 4.325 3.960 -0.001 0.000 0.242 237 G C -0.355 174.543 174.900 -0.004 0.000 1.247 237 G CA -0.449 44.652 45.100 0.000 0.000 0.840 237 G HN 0.607 nan 8.290 nan 0.000 0.578 238 V N 1.622 121.532 119.914 -0.007 0.000 2.455 238 V HA 0.189 4.308 4.120 -0.001 0.000 0.273 238 V C 0.436 176.522 176.094 -0.013 0.000 1.045 238 V CA 0.470 62.762 62.300 -0.014 0.000 0.976 238 V CB 1.396 33.207 31.823 -0.020 0.000 0.993 238 V HN 0.904 nan 8.190 nan 0.000 0.475 239 D N 1.811 122.201 120.400 -0.016 0.000 2.497 239 D HA 0.102 4.742 4.640 -0.001 0.000 0.256 239 D C 0.435 176.721 176.300 -0.024 0.000 1.273 239 D CA 0.514 54.502 54.000 -0.020 0.000 0.812 239 D CB 0.759 41.551 40.800 -0.013 0.000 1.190 239 D HN 0.729 nan 8.370 nan 0.000 0.524 240 T N -3.465 111.076 114.554 -0.022 0.000 2.901 240 T HA 0.696 5.045 4.350 -0.001 0.000 0.293 240 T C 1.234 175.920 174.700 -0.023 0.000 1.084 240 T CA -0.160 61.928 62.100 -0.021 0.000 1.008 240 T CB 1.554 70.413 68.868 -0.016 0.000 1.170 240 T HN -0.170 nan 8.240 nan 0.000 0.509 241 A N 0.507 123.314 122.820 -0.021 0.000 1.972 241 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 241 A C 2.001 179.574 177.584 -0.018 0.000 1.169 241 A CA 1.721 53.745 52.037 -0.020 0.000 0.635 241 A CB -1.042 17.947 19.000 -0.018 0.000 0.810 241 A HN 0.911 nan 8.150 nan 0.000 0.446 242 E N 0.675 120.865 120.200 -0.016 0.000 2.051 242 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 242 E C 1.598 178.188 176.600 -0.017 0.000 0.991 242 E CA 1.454 57.845 56.400 -0.014 0.000 0.799 242 E CB -0.233 29.460 29.700 -0.012 0.000 0.748 242 E HN 0.566 nan 8.360 nan 0.000 0.449 243 D N 0.049 120.439 120.400 -0.018 0.000 2.117 243 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 243 D C 1.970 178.254 176.300 -0.027 0.000 0.987 243 D CA 0.680 54.667 54.000 -0.020 0.000 0.829 243 D CB -0.179 40.610 40.800 -0.019 0.000 0.961 243 D HN 0.079 nan 8.370 nan 0.000 0.460 244 L N 1.501 122.708 121.223 -0.028 0.000 2.046 244 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 244 L C 2.168 179.018 176.870 -0.034 0.000 1.077 244 L CA 1.756 56.576 54.840 -0.034 0.000 0.747 244 L CB -0.613 41.428 42.059 -0.029 0.000 0.896 244 L HN -0.033 nan 8.230 nan 0.000 0.432 245 E N -0.544 119.641 120.200 -0.025 0.000 2.077 245 E HA -0.306 4.044 4.350 -0.001 0.000 0.193 245 E C 2.261 178.846 176.600 -0.025 0.000 0.989 245 E CA 1.434 57.821 56.400 -0.022 0.000 0.800 245 E CB -0.108 29.582 29.700 -0.016 0.000 0.746 245 E HN 0.525 nan 8.360 nan 0.000 0.452 246 K N 0.186 120.572 120.400 -0.025 0.000 2.002 246 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 246 K C 2.083 178.663 176.600 -0.033 0.000 1.048 246 K CA 1.567 57.840 56.287 -0.024 0.000 0.930 246 K CB -0.052 32.435 32.500 -0.021 0.000 0.714 246 K HN 0.042 nan 8.250 nan 0.000 0.438 247 V N 1.494 121.381 119.914 -0.045 0.000 2.332 247 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 247 V C 2.406 178.456 176.094 -0.074 0.000 1.055 247 V CA 1.939 64.200 62.300 -0.067 0.000 1.038 247 V CB -0.556 31.212 31.823 -0.093 0.000 0.651 247 V HN 0.359 nan 8.190 nan 0.000 0.450 248 R N 0.073 120.535 120.500 -0.063 0.000 2.091 248 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 248 R C 2.418 178.699 176.300 -0.032 0.000 1.136 248 R CA 1.552 57.621 56.100 -0.051 0.000 0.959 248 R CB -0.589 29.691 30.300 -0.034 0.000 0.856 248 R HN 0.551 nan 8.270 nan 0.000 0.437 249 A N 0.933 123.737 122.820 -0.027 0.000 1.930 249 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 249 A C 2.119 179.693 177.584 -0.017 0.000 1.175 249 A CA 1.080 53.106 52.037 -0.018 0.000 0.627 249 A CB -0.381 18.610 19.000 -0.015 0.000 0.815 249 A HN 0.179 nan 8.150 nan 0.000 0.443 250 I N -0.311 120.245 120.570 -0.023 0.000 2.252 250 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 250 I C 2.190 178.297 176.117 -0.016 0.000 1.102 250 I CA 1.081 62.369 61.300 -0.020 0.000 1.385 250 I CB -0.280 37.706 38.000 -0.024 0.000 1.064 250 I HN 0.277 nan 8.210 nan 0.000 0.414 251 L N 0.343 121.551 121.223 -0.025 0.000 2.217 251 L HA -0.105 4.234 4.340 -0.001 0.000 0.211 251 L C 2.757 179.630 176.870 0.004 0.000 1.107 251 L CA 0.831 55.664 54.840 -0.010 0.000 0.783 251 L CB -0.650 41.393 42.059 -0.026 0.000 0.919 251 L HN 0.218 nan 8.230 nan 0.000 0.442 252 A N 0.247 123.066 122.820 -0.002 0.000 1.897 252 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 252 A C 2.541 180.127 177.584 0.004 0.000 1.181 252 A CA 1.427 53.466 52.037 0.003 0.000 0.620 252 A CB -0.478 18.521 19.000 -0.000 0.000 0.821 252 A HN 0.350 nan 8.150 nan 0.000 0.443 253 A N 0.205 123.025 122.820 0.000 0.000 1.930 253 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 253 A C 1.587 179.173 177.584 0.003 0.000 1.175 253 A CA 1.440 53.477 52.037 0.001 0.000 0.627 253 A CB -0.512 18.487 19.000 -0.002 0.000 0.815 253 A HN 0.480 nan 8.150 nan 0.000 0.443 254 N N 0.247 118.950 118.700 0.005 0.000 2.575 254 N HA 0.051 4.791 4.740 -0.001 0.000 0.192 254 N C 0.537 176.053 175.510 0.011 0.000 1.200 254 N CA 0.960 54.015 53.050 0.008 0.000 0.897 254 N CB 0.159 38.652 38.487 0.010 0.000 0.990 254 N HN 0.438 nan 8.380 nan 0.000 0.449 255 G N -1.185 107.621 108.800 0.011 0.000 4.566 255 G HA2 0.581 4.541 3.960 -0.001 0.000 0.276 255 G HA3 0.581 4.541 3.960 -0.001 0.000 0.276 255 G C -0.209 174.697 174.900 0.009 0.000 1.248 255 G CA 0.333 45.440 45.100 0.012 0.000 0.858 255 G HN 0.333 nan 8.290 nan 0.000 0.549 256 S N 0.000 115.704 115.700 0.007 0.000 2.498 256 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 256 S CA 0.000 58.203 58.200 0.006 0.000 1.107 256 S CB 0.000 63.203 63.200 0.005 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517