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 2fzs_1_J DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIEXXX XXXXSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH RN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.872 176.870 0.004 0.000 1.165 2 L CA 0.000 54.843 54.840 0.006 0.000 0.813 2 L CB 0.000 42.067 42.059 0.014 0.000 0.961 3 V N 3.201 123.124 119.914 0.016 0.000 2.432 3 V HA 0.357 4.476 4.120 -0.001 0.000 0.271 3 V C -1.930 174.151 176.094 -0.023 0.000 1.046 3 V CA -1.179 61.123 62.300 0.005 0.000 0.945 3 V CB 0.371 32.234 31.823 0.066 0.000 0.992 3 V HN 0.135 nan 8.190 nan 0.000 0.471 4 P HA 0.290 nan 4.420 nan 0.000 0.272 4 P C -0.479 176.803 177.300 -0.029 0.000 1.230 4 P CA -0.327 62.746 63.100 -0.046 0.000 0.788 4 P CB 0.405 32.065 31.700 -0.068 0.000 0.949 5 M N 1.363 120.959 119.600 -0.007 0.000 2.472 5 M HA 0.468 4.948 4.480 -0.001 0.000 0.331 5 M C 0.067 176.379 176.300 0.021 0.000 1.170 5 M CA -0.844 54.469 55.300 0.021 0.000 1.009 5 M CB 1.470 34.087 32.600 0.029 0.000 1.672 5 M HN 0.254 nan 8.290 nan 0.000 0.453 6 V N 0.506 120.448 119.914 0.047 0.000 3.156 6 V HA 0.846 4.966 4.120 -0.001 0.000 0.311 6 V C -0.919 175.200 176.094 0.042 0.000 1.208 6 V CA -0.871 61.447 62.300 0.030 0.000 1.063 6 V CB 2.790 34.621 31.823 0.014 0.000 1.098 6 V HN 0.823 nan 8.190 nan 0.000 0.452 7 I N -0.033 120.536 120.570 -0.002 0.000 2.802 7 I HA 0.766 4.936 4.170 -0.001 0.000 0.298 7 I C -0.774 175.290 176.117 -0.087 0.000 1.176 7 I CA -0.379 60.895 61.300 -0.044 0.000 1.025 7 I CB 2.380 40.369 38.000 -0.020 0.000 1.243 7 I HN 0.700 nan 8.210 nan 0.000 0.424 17 F N 2.946 122.903 119.950 0.012 0.000 2.425 17 F HA 0.472 4.998 4.527 -0.001 0.000 0.331 17 F C 0.871 176.676 175.800 0.010 0.000 1.085 17 F CA -1.456 56.554 58.000 0.016 0.000 1.028 17 F CB 1.246 40.263 39.000 0.028 0.000 1.177 17 F HN 0.664 nan 8.300 nan 0.000 0.487 18 D N 0.640 121.116 120.400 0.126 0.000 2.371 18 D HA 0.117 4.756 4.640 -0.001 0.000 0.242 18 D C 1.249 177.591 176.300 0.070 0.000 1.218 18 D CA -0.324 53.720 54.000 0.073 0.000 0.945 18 D CB 0.843 41.674 40.800 0.051 0.000 1.137 18 D HN 0.438 nan 8.370 nan 0.000 0.464 19 I N 0.027 120.564 120.570 -0.055 0.000 2.226 19 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 19 I C 1.395 177.431 176.117 -0.135 0.000 1.100 19 I CA 1.411 62.614 61.300 -0.162 0.000 1.374 19 I CB -0.269 37.522 38.000 -0.348 0.000 1.057 19 I HN 0.480 nan 8.210 nan 0.000 0.413 20 Y N -0.006 120.347 120.300 0.089 0.000 2.200 20 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 20 Y C 2.829 178.835 175.900 0.176 0.000 1.137 20 Y CA 1.514 59.707 58.100 0.154 0.000 1.163 20 Y CB -1.227 37.305 38.460 0.120 0.000 0.988 20 Y HN 0.094 nan 8.280 nan 0.000 0.518 21 S N -0.377 115.477 115.700 0.257 0.000 2.399 21 S HA -0.194 4.276 4.470 -0.001 0.000 0.231 21 S C 2.073 176.903 174.600 0.384 0.000 1.022 21 S CA 1.286 59.611 58.200 0.209 0.000 0.983 21 S CB -0.219 62.977 63.200 -0.007 0.000 0.803 21 S HN 0.252 nan 8.310 nan 0.000 0.480 22 R N 1.624 122.323 120.500 0.333 0.000 2.073 22 R HA 0.162 4.501 4.340 -0.001 0.000 0.229 22 R C 1.891 178.325 176.300 0.223 0.000 1.120 22 R CA 1.287 57.550 56.100 0.272 0.000 0.967 22 R CB -0.840 29.550 30.300 0.151 0.000 0.862 22 R HN 0.395 nan 8.270 nan 0.000 0.436 23 L N 0.119 121.484 121.223 0.236 0.000 2.217 23 L HA -0.052 4.288 4.340 -0.001 0.000 0.211 23 L C 2.068 179.090 176.870 0.252 0.000 1.107 23 L CA 0.356 55.345 54.840 0.247 0.000 0.783 23 L CB -0.445 41.824 42.059 0.349 0.000 0.919 23 L HN 0.188 nan 8.230 nan 0.000 0.442 24 L N 0.880 122.277 121.223 0.290 0.000 2.127 24 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 24 L C 2.500 179.546 176.870 0.292 0.000 1.089 24 L CA 1.739 56.750 54.840 0.285 0.000 0.757 24 L CB -0.484 41.749 42.059 0.291 0.000 0.899 24 L HN 0.275 nan 8.230 nan 0.000 0.434 25 K N -1.426 119.147 120.400 0.287 0.000 2.459 25 K HA 0.009 4.329 4.320 -0.001 0.000 0.193 25 K C 0.760 177.455 176.600 0.158 0.000 1.030 25 K CA 0.563 56.993 56.287 0.238 0.000 1.026 25 K CB -0.170 32.467 32.500 0.228 0.000 0.809 25 K HN 0.355 nan 8.250 nan 0.000 0.504 26 E N 1.727 122.022 120.200 0.158 0.000 2.437 26 E HA 0.042 4.392 4.350 -0.001 0.000 0.189 26 E C -0.342 176.361 176.600 0.173 0.000 1.054 26 E CA -0.115 56.367 56.400 0.137 0.000 0.874 26 E CB -0.015 29.754 29.700 0.116 0.000 1.011 26 E HN 0.275 nan 8.360 nan 0.000 0.474 27 R N -0.343 120.259 120.500 0.170 0.000 3.641 27 R HA -0.132 4.207 4.340 -0.001 0.000 0.286 27 R C -0.480 175.935 176.300 0.192 0.000 1.153 27 R CA 0.367 56.562 56.100 0.157 0.000 0.775 27 R CB -2.367 27.997 30.300 0.107 0.000 1.215 27 R HN -0.045 nan 8.270 nan 0.000 0.474 28 V N 1.892 121.912 119.914 0.178 0.000 2.394 28 V HA 0.508 4.627 4.120 -0.001 0.000 0.282 28 V C 0.597 176.696 176.094 0.008 0.000 1.031 28 V CA -0.330 62.031 62.300 0.101 0.000 0.881 28 V CB 1.716 33.587 31.823 0.079 0.000 0.982 28 V HN 0.150 nan 8.190 nan 0.000 0.451 29 I N 4.533 125.048 120.570 -0.092 0.000 2.608 29 I HA 0.520 4.689 4.170 -0.001 0.000 0.295 29 I C -1.127 174.860 176.117 -0.217 0.000 1.049 29 I CA -0.401 60.866 61.300 -0.056 0.000 1.063 29 I CB 2.210 40.233 38.000 0.038 0.000 1.248 29 I HN 0.377 nan 8.210 nan 0.000 0.424 30 F N 5.922 125.965 119.950 0.155 0.000 2.444 30 F HA 0.449 4.976 4.527 -0.001 0.000 0.342 30 F C -0.345 175.491 175.800 0.060 0.000 1.121 30 F CA -0.815 57.266 58.000 0.134 0.000 0.997 30 F CB 1.682 40.726 39.000 0.074 0.000 1.130 30 F HN 0.143 nan 8.300 nan 0.000 0.454 31 L N 4.083 125.453 121.223 0.245 0.000 2.295 31 L HA 0.637 4.976 4.340 -0.001 0.000 0.281 31 L C -0.740 176.227 176.870 0.162 0.000 1.018 31 L CA -0.221 54.715 54.840 0.159 0.000 0.841 31 L CB 0.405 42.536 42.059 0.119 0.000 1.218 31 L HN 0.549 nan 8.230 nan 0.000 0.424 32 T N 3.774 118.396 114.554 0.113 0.000 2.881 32 T HA 0.832 5.182 4.350 -0.001 0.000 0.290 32 T C 0.073 174.806 174.700 0.056 0.000 1.000 32 T CA 0.040 62.192 62.100 0.088 0.000 0.978 32 T CB 1.516 70.421 68.868 0.061 0.000 0.997 32 T HN 1.226 nan 8.240 nan 0.000 0.443 33 G N 2.399 111.233 108.800 0.056 0.000 2.632 33 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.224 33 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.224 33 G C -0.483 174.445 174.900 0.046 0.000 1.341 33 G CA -0.582 44.544 45.100 0.044 0.000 0.880 33 G HN 0.850 nan 8.290 nan 0.000 0.566 34 Q N -0.735 119.089 119.800 0.041 0.000 2.337 34 Q HA 0.489 4.829 4.340 -0.001 0.000 0.270 34 Q C 0.494 176.518 176.000 0.041 0.000 1.002 34 Q CA -0.095 55.732 55.803 0.040 0.000 0.888 34 Q CB 1.108 29.869 28.738 0.037 0.000 1.222 34 Q HN 0.905 nan 8.270 nan 0.000 0.400 35 V N 5.173 125.110 119.914 0.040 0.000 2.508 35 V HA 0.294 4.414 4.120 -0.001 0.000 0.281 35 V C 0.238 176.350 176.094 0.030 0.000 1.041 35 V CA 0.086 62.409 62.300 0.038 0.000 1.016 35 V CB 0.741 32.588 31.823 0.040 0.000 0.984 35 V HN 0.808 nan 8.190 nan 0.000 0.478 36 E N 3.394 123.611 120.200 0.029 0.000 2.430 36 E HA 0.216 4.566 4.350 -0.001 0.000 0.279 36 E C -0.214 176.387 176.600 0.002 0.000 1.003 36 E CA -0.555 55.858 56.400 0.022 0.000 0.801 36 E CB 2.143 31.869 29.700 0.043 0.000 1.313 36 E HN 0.492 nan 8.360 nan 0.000 0.459 37 D N 0.705 121.076 120.400 -0.048 0.000 2.133 37 D HA -0.199 4.441 4.640 -0.001 0.000 0.192 37 D C 1.490 177.691 176.300 -0.163 0.000 1.001 37 D CA 1.552 55.463 54.000 -0.148 0.000 0.844 37 D CB -0.008 40.623 40.800 -0.281 0.000 0.944 37 D HN 0.433 nan 8.370 nan 0.000 0.447 38 H N -0.235 118.841 119.070 0.010 0.000 2.343 38 H HA -0.015 4.541 4.556 -0.001 0.000 0.303 38 H C 2.307 177.639 175.328 0.007 0.000 1.068 38 H CA 1.449 57.501 56.048 0.007 0.000 1.359 38 H CB -0.215 29.549 29.762 0.003 0.000 1.402 38 H HN 0.254 nan 8.280 nan 0.000 0.515 39 M N 0.521 120.192 119.600 0.118 0.000 2.213 39 M HA 0.075 4.554 4.480 -0.001 0.000 0.263 39 M C 2.433 178.763 176.300 0.051 0.000 1.062 39 M CA 1.862 57.202 55.300 0.066 0.000 1.105 39 M CB -0.483 32.146 32.600 0.049 0.000 1.385 39 M HN 0.056 nan 8.290 nan 0.000 0.417 40 A N 0.707 123.552 122.820 0.040 0.000 1.930 40 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 40 A C 2.240 179.843 177.584 0.031 0.000 1.175 40 A CA 1.890 53.947 52.037 0.034 0.000 0.627 40 A CB -1.103 17.910 19.000 0.022 0.000 0.815 40 A HN 0.649 nan 8.150 nan 0.000 0.443 41 N N -0.057 118.655 118.700 0.021 0.000 2.223 41 N HA -0.124 4.616 4.740 -0.001 0.000 0.185 41 N C 1.514 177.050 175.510 0.043 0.000 1.016 41 N CA 1.340 54.405 53.050 0.025 0.000 0.863 41 N CB -0.472 38.027 38.487 0.019 0.000 0.983 41 N HN 0.311 nan 8.380 nan 0.000 0.429 42 L N 0.686 121.939 121.223 0.049 0.000 2.046 42 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 42 L C 2.118 179.016 176.870 0.048 0.000 1.077 42 L CA 1.193 56.059 54.840 0.042 0.000 0.747 42 L CB -0.427 41.652 42.059 0.033 0.000 0.896 42 L HN 0.187 nan 8.230 nan 0.000 0.432 43 I N -2.165 118.436 120.570 0.051 0.000 2.202 43 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 43 I C 2.333 178.488 176.117 0.063 0.000 1.091 43 I CA 0.933 62.269 61.300 0.060 0.000 1.368 43 I CB -0.395 37.641 38.000 0.060 0.000 1.058 43 I HN 0.007 nan 8.210 nan 0.000 0.410 44 V N 1.194 121.142 119.914 0.056 0.000 2.282 44 V HA -0.374 3.745 4.120 -0.001 0.000 0.249 44 V C 2.751 178.888 176.094 0.072 0.000 1.057 44 V CA 2.240 64.575 62.300 0.058 0.000 1.032 44 V CB -1.080 30.768 31.823 0.042 0.000 0.645 44 V HN 0.532 nan 8.190 nan 0.000 0.447 45 A N -0.983 121.878 122.820 0.068 0.000 1.883 45 A HA -0.319 4.001 4.320 -0.001 0.000 0.217 45 A C 2.153 179.812 177.584 0.126 0.000 1.186 45 A CA 2.168 54.254 52.037 0.081 0.000 0.624 45 A CB -0.540 18.491 19.000 0.051 0.000 0.822 45 A HN 0.654 nan 8.150 nan 0.000 0.444 46 Q N -1.049 118.823 119.800 0.119 0.000 2.084 46 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 46 Q C 2.229 178.343 176.000 0.189 0.000 0.978 46 Q CA 1.753 57.663 55.803 0.178 0.000 0.844 46 Q CB -0.298 28.523 28.738 0.139 0.000 0.898 46 Q HN 0.715 nan 8.270 nan 0.000 0.426 47 M N 0.152 119.824 119.600 0.120 0.000 2.080 47 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 47 M C 2.107 178.461 176.300 0.090 0.000 1.068 47 M CA 1.487 56.838 55.300 0.085 0.000 1.109 47 M CB -0.261 32.375 32.600 0.060 0.000 1.342 47 M HN 0.231 nan 8.290 nan 0.000 0.405 48 L N -1.137 120.158 121.223 0.119 0.000 2.046 48 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 48 L C 2.482 179.434 176.870 0.136 0.000 1.077 48 L CA 1.084 55.996 54.840 0.121 0.000 0.747 48 L CB -0.732 41.404 42.059 0.128 0.000 0.896 48 L HN 0.231 nan 8.230 nan 0.000 0.432 49 F N 0.851 120.825 119.950 0.040 0.000 2.095 49 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 49 F C 2.142 177.965 175.800 0.037 0.000 1.104 49 F CA 1.611 59.634 58.000 0.039 0.000 1.232 49 F CB -0.304 38.721 39.000 0.042 0.000 0.987 49 F HN -0.119 nan 8.300 nan 0.000 0.475 50 L N -0.022 121.107 121.223 -0.156 0.000 2.109 50 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 50 L C 2.540 179.287 176.870 -0.205 0.000 1.086 50 L CA 1.639 56.321 54.840 -0.263 0.000 0.760 50 L CB -0.852 41.176 42.059 -0.052 0.000 0.910 50 L HN 0.244 nan 8.230 nan 0.000 0.437 51 E N 0.608 120.742 120.200 -0.110 0.000 2.118 51 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 51 E C 2.168 178.703 176.600 -0.108 0.000 0.992 51 E CA 1.287 57.632 56.400 -0.092 0.000 0.804 51 E CB 0.079 29.753 29.700 -0.044 0.000 0.741 51 E HN 0.473 nan 8.360 nan 0.000 0.458 52 A N 1.486 124.234 122.820 -0.120 0.000 1.858 52 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 52 A C 1.998 179.480 177.584 -0.171 0.000 1.190 52 A CA 1.483 53.455 52.037 -0.110 0.000 0.617 52 A CB -0.530 18.439 19.000 -0.052 0.000 0.827 52 A HN 0.220 nan 8.150 nan 0.000 0.443 53 E N -0.029 119.971 120.200 -0.334 0.000 2.086 53 E HA -0.174 4.176 4.350 -0.001 0.000 0.200 53 E C 0.260 176.761 176.600 -0.165 0.000 1.012 53 E CA 1.221 57.440 56.400 -0.302 0.000 0.812 53 E CB -0.208 29.202 29.700 -0.482 0.000 0.743 53 E HN 0.554 nan 8.360 nan 0.000 0.453 54 N N -1.370 117.239 118.700 -0.152 0.000 2.812 54 N HA 0.092 4.832 4.740 -0.001 0.000 0.262 54 N C -2.573 172.880 175.510 -0.095 0.000 1.241 54 N CA -1.145 51.846 53.050 -0.099 0.000 0.854 54 N CB 1.534 39.974 38.487 -0.080 0.000 1.506 54 N HN -0.293 nan 8.380 nan 0.000 0.576 55 P HA -0.018 nan 4.420 nan 0.000 0.223 55 P C 0.571 177.822 177.300 -0.082 0.000 1.144 55 P CA 1.099 64.148 63.100 -0.085 0.000 0.783 55 P CB 0.641 32.295 31.700 -0.077 0.000 0.771 56 E N -1.143 119.014 120.200 -0.071 0.000 2.389 56 E HA 0.091 4.441 4.350 -0.001 0.000 0.199 56 E C 0.367 176.928 176.600 -0.065 0.000 0.978 56 E CA 0.295 56.657 56.400 -0.064 0.000 0.912 56 E CB 0.105 29.776 29.700 -0.049 0.000 0.907 56 E HN 0.104 nan 8.360 nan 0.000 0.494 57 K N 1.413 121.772 120.400 -0.068 0.000 2.172 57 K HA 0.147 4.466 4.320 -0.001 0.000 0.276 57 K C -0.809 175.726 176.600 -0.109 0.000 1.013 57 K CA -0.712 55.536 56.287 -0.065 0.000 0.913 57 K CB 1.020 33.496 32.500 -0.040 0.000 1.055 57 K HN -0.012 nan 8.250 nan 0.000 0.461 58 D N 1.823 122.135 120.400 -0.147 0.000 2.419 58 D HA 0.042 4.681 4.640 -0.001 0.000 0.236 58 D C 0.023 176.100 176.300 -0.372 0.000 1.165 58 D CA 0.445 54.273 54.000 -0.286 0.000 0.882 58 D CB 0.502 41.059 40.800 -0.405 0.000 1.201 58 D HN 0.254 nan 8.370 nan 0.000 0.443 59 I N 1.378 121.709 120.570 -0.397 0.000 2.460 59 I HA 0.221 4.390 4.170 -0.001 0.000 0.298 59 I C -0.644 175.164 176.117 -0.515 0.000 0.989 59 I CA -0.868 60.236 61.300 -0.326 0.000 1.173 59 I CB 1.001 38.913 38.000 -0.147 0.000 1.338 59 I HN 0.175 nan 8.210 nan 0.000 0.456 60 Y N 5.891 126.157 120.300 -0.057 0.000 2.328 60 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 60 Y C -0.360 175.449 175.900 -0.151 0.000 1.008 60 Y CA -0.785 57.243 58.100 -0.120 0.000 1.129 60 Y CB 1.373 39.743 38.460 -0.149 0.000 1.185 60 Y HN 0.322 nan 8.280 nan 0.000 0.476 61 L N 4.984 126.176 121.223 -0.051 0.000 2.318 61 L HA 0.499 4.839 4.340 -0.001 0.000 0.277 61 L C -1.607 175.212 176.870 -0.086 0.000 1.008 61 L CA -0.797 54.012 54.840 -0.052 0.000 0.846 61 L CB 0.022 42.066 42.059 -0.025 0.000 1.220 61 L HN 0.473 nan 8.230 nan 0.000 0.423 62 Y N 5.385 125.640 120.300 -0.076 0.000 2.335 62 Y HA 0.476 5.026 4.550 -0.001 0.000 0.331 62 Y C 0.133 176.098 175.900 0.108 0.000 1.094 62 Y CA 0.256 58.373 58.100 0.029 0.000 1.253 62 Y CB 0.975 39.467 38.460 0.052 0.000 1.203 62 Y HN 0.443 nan 8.280 nan 0.000 0.508 63 I N 3.888 124.608 120.570 0.251 0.000 2.439 63 I HA 0.239 4.409 4.170 -0.001 0.000 0.285 63 I C -0.767 175.462 176.117 0.186 0.000 1.021 63 I CA -0.618 60.792 61.300 0.183 0.000 1.091 63 I CB 1.420 39.487 38.000 0.111 0.000 1.242 63 I HN 0.542 nan 8.210 nan 0.000 0.439 64 N N 4.611 123.414 118.700 0.171 0.000 2.648 64 N HA 0.349 5.088 4.740 -0.001 0.000 0.261 64 N C -1.679 173.892 175.510 0.102 0.000 1.138 64 N CA -0.167 52.963 53.050 0.134 0.000 0.804 64 N CB 1.462 40.033 38.487 0.140 0.000 1.237 64 N HN 0.513 nan 8.380 nan 0.000 0.532 65 S N 2.844 118.594 115.700 0.084 0.000 2.540 65 S HA 0.605 5.075 4.470 -0.001 0.000 0.275 65 S C -2.389 172.244 174.600 0.053 0.000 1.123 65 S CA -1.236 57.005 58.200 0.068 0.000 0.907 65 S CB 1.706 64.947 63.200 0.068 0.000 1.081 65 S HN 0.375 nan 8.310 nan 0.000 0.476 66 P HA 0.313 nan 4.420 nan 0.000 0.255 66 P C 0.767 178.080 177.300 0.022 0.000 1.248 66 P CA 0.739 63.865 63.100 0.044 0.000 0.807 66 P CB -0.021 31.711 31.700 0.054 0.000 1.150 67 G N -1.502 107.310 108.800 0.020 0.000 2.318 67 G HA2 0.360 4.319 3.960 -0.001 0.000 0.367 67 G HA3 0.360 4.319 3.960 -0.001 0.000 0.367 67 G C -0.515 174.402 174.900 0.029 0.000 1.260 67 G CA -0.317 44.788 45.100 0.008 0.000 1.055 67 G HN 0.529 nan 8.290 nan 0.000 0.484 68 G N -2.629 106.189 108.800 0.029 0.000 2.344 68 G HA2 0.552 4.512 3.960 -0.001 0.000 0.282 68 G HA3 0.552 4.512 3.960 -0.001 0.000 0.282 68 G C -0.995 173.914 174.900 0.014 0.000 1.281 68 G CA 0.467 45.583 45.100 0.027 0.000 0.877 68 G HN 1.729 nan 8.290 nan 0.000 0.494 69 V N 1.580 121.499 119.914 0.008 0.000 2.555 69 V HA 0.205 4.325 4.120 -0.001 0.000 0.286 69 V C 1.841 177.919 176.094 -0.027 0.000 1.044 69 V CA 0.113 62.410 62.300 -0.006 0.000 1.026 69 V CB 0.938 32.759 31.823 -0.003 0.000 0.981 69 V HN 0.623 nan 8.190 nan 0.000 0.480 70 I N 3.710 124.250 120.570 -0.049 0.000 2.127 70 I HA -0.236 3.933 4.170 -0.001 0.000 0.241 70 I C 2.642 178.711 176.117 -0.079 0.000 1.075 70 I CA 2.112 63.354 61.300 -0.097 0.000 1.334 70 I CB -0.421 37.501 38.000 -0.130 0.000 1.040 70 I HN 0.940 nan 8.210 nan 0.000 0.405 71 T N -0.587 113.934 114.554 -0.054 0.000 2.746 71 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 71 T C 2.014 176.701 174.700 -0.022 0.000 1.039 71 T CA 1.035 63.112 62.100 -0.039 0.000 1.142 71 T CB -0.672 68.175 68.868 -0.034 0.000 0.866 71 T HN 0.354 nan 8.240 nan 0.000 0.444 72 A N 2.097 124.905 122.820 -0.020 0.000 1.883 72 A HA 0.151 4.470 4.320 -0.001 0.000 0.217 72 A C 2.801 180.397 177.584 0.020 0.000 1.186 72 A CA 1.957 53.988 52.037 -0.009 0.000 0.624 72 A CB -1.730 17.264 19.000 -0.010 0.000 0.822 72 A HN 0.648 nan 8.150 nan 0.000 0.444 73 G N -1.160 107.652 108.800 0.021 0.000 2.442 73 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.219 73 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.219 73 G C 1.395 176.365 174.900 0.116 0.000 1.141 73 G CA 1.342 46.481 45.100 0.065 0.000 0.763 73 G HN 0.372 nan 8.290 nan 0.000 0.554 74 M N 1.905 121.543 119.600 0.063 0.000 2.419 74 M HA 0.015 4.494 4.480 -0.001 0.000 0.264 74 M C 2.835 179.220 176.300 0.143 0.000 1.082 74 M CA 1.197 56.566 55.300 0.116 0.000 1.119 74 M CB -0.864 31.746 32.600 0.018 0.000 1.398 74 M HN 0.413 nan 8.290 nan 0.000 0.453 75 S N 0.623 116.371 115.700 0.079 0.000 2.382 75 S HA -0.103 4.367 4.470 -0.001 0.000 0.228 75 S C 1.961 176.613 174.600 0.086 0.000 1.027 75 S CA 1.069 59.305 58.200 0.060 0.000 0.991 75 S CB -0.760 62.452 63.200 0.020 0.000 0.823 75 S HN 0.486 nan 8.310 nan 0.000 0.469 76 I N -0.051 120.585 120.570 0.109 0.000 2.277 76 I HA -0.041 4.128 4.170 -0.001 0.000 0.243 76 I C 2.511 178.708 176.117 0.134 0.000 1.094 76 I CA 1.428 62.791 61.300 0.105 0.000 1.393 76 I CB -0.518 37.543 38.000 0.102 0.000 1.078 76 I HN 0.274 nan 8.210 nan 0.000 0.417 77 Y N 2.130 122.480 120.300 0.082 0.000 2.081 77 Y HA -0.361 4.188 4.550 -0.001 0.000 0.280 77 Y C 2.193 178.140 175.900 0.079 0.000 1.163 77 Y CA 2.045 60.199 58.100 0.091 0.000 1.135 77 Y CB -0.223 38.359 38.460 0.203 0.000 0.970 77 Y HN 0.173 nan 8.280 nan 0.000 0.498 78 D N -0.947 119.612 120.400 0.266 0.000 2.219 78 D HA -0.127 4.513 4.640 -0.001 0.000 0.205 78 D C 2.108 178.453 176.300 0.075 0.000 0.970 78 D CA 1.689 55.783 54.000 0.157 0.000 0.851 78 D CB -0.310 40.589 40.800 0.165 0.000 0.943 78 D HN 0.413 nan 8.370 nan 0.000 0.488 79 T N 0.566 115.159 114.554 0.064 0.000 2.737 79 T HA -0.090 4.259 4.350 -0.001 0.000 0.265 79 T C 2.137 176.874 174.700 0.063 0.000 1.038 79 T CA 0.787 62.941 62.100 0.090 0.000 1.144 79 T CB -0.119 68.789 68.868 0.067 0.000 0.866 79 T HN 0.134 nan 8.240 nan 0.000 0.434 80 M N 0.940 120.521 119.600 -0.032 0.000 2.106 80 M HA -0.167 4.312 4.480 -0.001 0.000 0.259 80 M C 2.503 178.727 176.300 -0.126 0.000 1.068 80 M CA 1.449 56.688 55.300 -0.102 0.000 1.100 80 M CB -0.309 32.179 32.600 -0.187 0.000 1.351 80 M HN 0.133 nan 8.290 nan 0.000 0.404 81 Q N -0.938 118.767 119.800 -0.159 0.000 2.187 81 Q HA -0.037 4.302 4.340 -0.001 0.000 0.199 81 Q C 1.892 177.894 176.000 0.003 0.000 0.957 81 Q CA 1.253 56.986 55.803 -0.116 0.000 0.857 81 Q CB -0.686 27.959 28.738 -0.154 0.000 0.929 81 Q HN 0.507 nan 8.270 nan 0.000 0.453 82 F N 2.568 122.473 119.950 -0.075 0.000 2.084 82 F HA -0.024 4.502 4.527 -0.001 0.000 0.296 82 F C 1.287 177.061 175.800 -0.042 0.000 1.111 82 F CA 0.176 58.151 58.000 -0.041 0.000 1.224 82 F CB -0.133 38.855 39.000 -0.021 0.000 0.991 82 F HN 0.006 nan 8.300 nan 0.000 0.471 83 I N -0.094 120.429 120.570 -0.078 0.000 2.993 83 I HA -0.025 4.145 4.170 -0.001 0.000 0.286 83 I C 1.156 177.149 176.117 -0.207 0.000 1.215 83 I CA -0.393 60.804 61.300 -0.172 0.000 1.393 83 I CB 0.620 38.602 38.000 -0.030 0.000 1.371 83 I HN 0.158 nan 8.210 nan 0.000 0.602 84 K N 2.506 122.785 120.400 -0.202 0.000 2.025 84 K HA 0.084 4.403 4.320 -0.001 0.000 0.207 84 K C -1.531 174.993 176.600 -0.126 0.000 1.049 84 K CA 0.602 56.791 56.287 -0.164 0.000 0.933 84 K CB -1.590 30.821 32.500 -0.149 0.000 0.714 84 K HN 0.559 nan 8.250 nan 0.000 0.438 85 P HA -0.030 nan 4.420 nan 0.000 0.267 85 P C -0.845 176.381 177.300 -0.122 0.000 1.200 85 P CA 0.252 63.283 63.100 -0.115 0.000 0.772 85 P CB 0.328 31.959 31.700 -0.115 0.000 0.855 86 D N 0.895 121.218 120.400 -0.129 0.000 2.424 86 D HA 0.104 4.744 4.640 -0.001 0.000 0.244 86 D C -0.260 175.935 176.300 -0.174 0.000 1.134 86 D CA 0.263 54.181 54.000 -0.136 0.000 0.881 86 D CB 0.346 41.071 40.800 -0.125 0.000 1.191 86 D HN -0.053 nan 8.370 nan 0.000 0.445 87 V N 2.211 122.031 119.914 -0.157 0.000 2.328 87 V HA 0.176 4.296 4.120 -0.001 0.000 0.278 87 V C 0.482 176.484 176.094 -0.154 0.000 1.021 87 V CA -0.664 61.535 62.300 -0.167 0.000 0.838 87 V CB 1.294 33.040 31.823 -0.129 0.000 0.999 87 V HN 0.460 nan 8.190 nan 0.000 0.447 88 S N 4.452 120.042 115.700 -0.183 0.000 2.489 88 S HA 0.499 4.968 4.470 -0.001 0.000 0.277 88 S C 0.320 174.918 174.600 -0.004 0.000 1.230 88 S CA -0.420 57.748 58.200 -0.053 0.000 1.053 88 S CB 0.523 63.731 63.200 0.014 0.000 0.955 88 S HN 0.949 nan 8.310 nan 0.000 0.488 89 T N 2.881 117.437 114.554 0.004 0.000 2.859 89 T HA 0.723 5.073 4.350 -0.001 0.000 0.281 89 T C -0.536 174.195 174.700 0.052 0.000 1.005 89 T CA -0.742 61.351 62.100 -0.012 0.000 1.025 89 T CB 0.762 69.603 68.868 -0.044 0.000 0.977 89 T HN 0.410 nan 8.240 nan 0.000 0.458 90 I N 2.183 122.725 120.570 -0.047 0.000 2.468 90 I HA 0.338 4.508 4.170 -0.001 0.000 0.285 90 I C 0.062 176.216 176.117 0.061 0.000 1.039 90 I CA -0.633 60.653 61.300 -0.023 0.000 1.074 90 I CB 1.637 39.429 38.000 -0.346 0.000 1.228 90 I HN 0.889 nan 8.210 nan 0.000 0.436 91 C N 8.996 128.364 119.300 0.113 0.000 2.499 91 C HA 0.783 5.243 4.460 -0.001 0.000 0.386 91 C C 0.204 175.293 174.990 0.166 0.000 1.293 91 C CA -0.506 58.590 59.018 0.130 0.000 1.884 91 C CB -0.871 26.927 27.740 0.095 0.000 2.509 91 C HN 0.831 nan 8.230 nan 0.000 0.566 92 M N 6.441 126.157 119.600 0.194 0.000 2.386 92 M HA 0.661 5.141 4.480 -0.001 0.000 0.293 92 M C 0.488 176.868 176.300 0.132 0.000 1.120 92 M CA 0.384 55.789 55.300 0.176 0.000 0.909 92 M CB 1.712 34.451 32.600 0.232 0.000 1.661 92 M HN 1.067 nan 8.290 nan 0.000 0.452 93 G N 2.737 111.596 108.800 0.097 0.000 4.026 93 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.309 93 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.309 93 G C -0.353 174.594 174.900 0.079 0.000 1.411 93 G CA 0.791 45.937 45.100 0.077 0.000 1.037 93 G HN 1.301 nan 8.290 nan 0.000 0.687 94 Q N -0.736 119.115 119.800 0.085 0.000 2.482 94 Q HA 0.733 5.073 4.340 -0.001 0.000 0.286 94 Q C -1.034 175.013 176.000 0.078 0.000 1.007 94 Q CA -0.432 55.420 55.803 0.083 0.000 0.801 94 Q CB 1.984 30.774 28.738 0.086 0.000 1.455 94 Q HN 1.997 nan 8.270 nan 0.000 0.398 95 A N 0.930 123.788 122.820 0.063 0.000 2.466 95 A HA 0.800 5.119 4.320 -0.001 0.000 0.291 95 A C -1.055 176.535 177.584 0.010 0.000 1.234 95 A CA -0.146 51.918 52.037 0.046 0.000 0.752 95 A CB 1.022 20.050 19.000 0.047 0.000 1.153 95 A HN 0.846 nan 8.150 nan 0.000 0.458 96 A N 2.092 124.906 122.820 -0.010 0.000 2.318 96 A HA 0.841 5.161 4.320 -0.001 0.000 0.324 96 A C 0.851 178.346 177.584 -0.148 0.000 1.170 96 A CA 0.420 52.403 52.037 -0.090 0.000 0.810 96 A CB 0.776 19.740 19.000 -0.061 0.000 1.198 96 A HN 2.428 nan 8.150 nan 0.000 0.484 97 S N 1.303 116.839 115.700 -0.274 0.000 4.150 97 S HA -0.353 4.117 4.470 -0.001 0.000 0.575 97 S C 1.630 176.177 174.600 -0.088 0.000 1.878 97 S CA 2.500 60.505 58.200 -0.325 0.000 4.245 97 S CB -1.375 61.503 63.200 -0.537 0.000 0.231 97 S HN 1.872 nan 8.310 nan 0.000 0.469 98 M N 2.566 122.134 119.600 -0.054 0.000 2.144 98 M HA 0.069 4.549 4.480 -0.001 0.000 0.260 98 M C 1.942 178.299 176.300 0.094 0.000 1.067 98 M CA 2.910 58.224 55.300 0.023 0.000 1.095 98 M CB -1.444 31.157 32.600 0.003 0.000 1.365 98 M HN 0.638 nan 8.290 nan 0.000 0.406 99 G N -0.992 107.837 108.800 0.050 0.000 2.421 99 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.216 99 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.216 99 G C 1.560 176.498 174.900 0.063 0.000 1.171 99 G CA 1.036 46.173 45.100 0.062 0.000 0.775 99 G HN 0.673 nan 8.290 nan 0.000 0.543 100 A N 0.124 122.967 122.820 0.039 0.000 1.972 100 A HA 0.072 4.392 4.320 -0.001 0.000 0.219 100 A C 2.157 179.786 177.584 0.076 0.000 1.169 100 A CA 1.514 53.570 52.037 0.032 0.000 0.635 100 A CB -0.495 18.496 19.000 -0.014 0.000 0.810 100 A HN 0.394 nan 8.150 nan 0.000 0.446 101 F N 0.437 120.363 119.950 -0.039 0.000 2.113 101 F HA -0.080 4.446 4.527 -0.001 0.000 0.297 101 F C 1.892 177.685 175.800 -0.013 0.000 1.103 101 F CA 1.665 59.648 58.000 -0.030 0.000 1.248 101 F CB -0.166 38.809 39.000 -0.042 0.000 0.999 101 F HN 0.130 nan 8.300 nan 0.000 0.475 102 L N -0.469 120.845 121.223 0.152 0.000 2.141 102 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 102 L C 2.359 179.197 176.870 -0.053 0.000 1.094 102 L CA 0.578 55.453 54.840 0.058 0.000 0.763 102 L CB -0.781 41.353 42.059 0.125 0.000 0.908 102 L HN 0.261 nan 8.230 nan 0.000 0.437 103 L N -0.363 120.843 121.223 -0.029 0.000 2.012 103 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 103 L C 2.495 179.296 176.870 -0.114 0.000 1.073 103 L CA 2.258 57.069 54.840 -0.048 0.000 0.748 103 L CB -0.752 41.303 42.059 -0.007 0.000 0.891 103 L HN 0.126 nan 8.230 nan 0.000 0.431 104 T N -1.429 113.029 114.554 -0.160 0.000 3.085 104 T HA 0.068 4.418 4.350 -0.001 0.000 0.263 104 T C 1.627 176.106 174.700 -0.369 0.000 1.127 104 T CA 0.766 62.757 62.100 -0.181 0.000 1.103 104 T CB -0.202 68.608 68.868 -0.097 0.000 0.921 104 T HN 0.495 nan 8.240 nan 0.000 0.510 105 A N 0.463 122.963 122.820 -0.533 0.000 2.167 105 A HA 0.452 4.772 4.320 -0.001 0.000 0.214 105 A C 1.448 178.792 177.584 -0.401 0.000 1.151 105 A CA 0.472 52.051 52.037 -0.764 0.000 0.735 105 A CB -0.799 17.905 19.000 -0.493 0.000 0.802 105 A HN 0.550 nan 8.150 nan 0.000 0.467 106 G N -0.835 107.820 108.800 -0.242 0.000 2.664 106 G HA2 0.439 4.398 3.960 -0.001 0.000 0.242 106 G HA3 0.439 4.398 3.960 -0.001 0.000 0.242 106 G C 0.459 175.284 174.900 -0.125 0.000 1.225 106 G CA 0.020 45.021 45.100 -0.164 0.000 0.849 106 G HN 0.921 nan 8.290 nan 0.000 0.581 107 A N 0.731 123.482 122.820 -0.115 0.000 2.580 107 A HA 0.215 4.535 4.320 -0.001 0.000 0.244 107 A C 0.946 178.474 177.584 -0.094 0.000 1.045 107 A CA 0.279 52.262 52.037 -0.091 0.000 0.761 107 A CB -0.024 18.919 19.000 -0.095 0.000 0.962 107 A HN 0.741 nan 8.150 nan 0.000 0.512 108 K N 1.967 122.329 120.400 -0.064 0.000 2.484 108 K HA 0.293 4.613 4.320 -0.001 0.000 0.280 108 K C 1.328 177.872 176.600 -0.094 0.000 1.013 108 K CA 1.188 57.431 56.287 -0.072 0.000 1.029 108 K CB -0.104 32.367 32.500 -0.049 0.000 0.902 108 K HN 1.552 nan 8.250 nan 0.000 0.481 109 G N 3.818 112.538 108.800 -0.133 0.000 2.258 109 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.233 109 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.233 109 G C 0.410 175.168 174.900 -0.237 0.000 1.006 109 G CA 0.359 45.378 45.100 -0.136 0.000 0.620 109 G HN 0.654 nan 8.290 nan 0.000 0.511 110 K N 0.273 120.505 120.400 -0.281 0.000 2.537 110 K HA 0.300 4.620 4.320 -0.001 0.000 0.206 110 K C 0.527 176.781 176.600 -0.577 0.000 1.041 110 K CA -0.346 55.749 56.287 -0.320 0.000 1.090 110 K CB 0.715 33.197 32.500 -0.029 0.000 0.833 110 K HN 0.274 nan 8.250 nan 0.000 0.493 111 R N 0.686 120.757 120.500 -0.715 0.000 2.294 111 R HA 0.422 4.762 4.340 -0.001 0.000 0.319 111 R C -0.916 174.920 176.300 -0.773 0.000 0.984 111 R CA -0.402 55.384 56.100 -0.523 0.000 0.861 111 R CB 0.698 30.839 30.300 -0.265 0.000 1.104 111 R HN -0.104 nan 8.270 nan 0.000 0.451 112 F N 0.758 120.695 119.950 -0.021 0.000 2.565 112 F HA 0.440 4.967 4.527 -0.000 0.000 0.313 112 F C -0.185 175.612 175.800 -0.004 0.000 1.091 112 F CA -0.935 57.057 58.000 -0.012 0.000 0.915 112 F CB 1.618 40.606 39.000 -0.021 0.000 1.208 112 F HN 0.341 nan 8.300 nan 0.000 0.453 113 C N 3.511 122.930 119.300 0.199 0.000 2.382 113 C HA 0.596 5.055 4.460 -0.001 0.000 0.327 113 C C -0.191 174.876 174.990 0.129 0.000 1.250 113 C CA -0.741 58.358 59.018 0.135 0.000 1.707 113 C CB 0.938 28.732 27.740 0.091 0.000 2.272 113 C HN 0.509 nan 8.230 nan 0.000 0.506 114 L N 4.941 126.229 121.223 0.107 0.000 2.473 114 L HA 0.226 4.566 4.340 -0.001 0.000 0.268 114 L C -1.124 175.775 176.870 0.049 0.000 1.215 114 L CA -1.538 53.344 54.840 0.071 0.000 0.823 114 L CB 0.062 42.169 42.059 0.081 0.000 1.099 114 L HN 0.462 nan 8.230 nan 0.000 0.483 115 P HA -0.094 nan 4.420 nan 0.000 0.218 115 P C 0.260 177.572 177.300 0.020 0.000 1.148 115 P CA 1.429 64.535 63.100 0.010 0.000 0.822 115 P CB 0.278 31.964 31.700 -0.023 0.000 0.784 116 N N -2.114 116.600 118.700 0.023 0.000 2.234 116 N HA 0.113 4.853 4.740 -0.001 0.000 0.227 116 N C -0.267 175.265 175.510 0.036 0.000 1.151 116 N CA -0.108 52.957 53.050 0.025 0.000 0.865 116 N CB 0.141 38.639 38.487 0.017 0.000 1.066 116 N HN -0.096 nan 8.380 nan 0.000 0.515 117 S N 1.127 116.857 115.700 0.049 0.000 2.568 117 S HA 0.210 4.680 4.470 -0.001 0.000 0.282 117 S C 0.391 175.026 174.600 0.059 0.000 1.338 117 S CA 0.084 58.321 58.200 0.062 0.000 1.045 117 S CB 0.576 63.820 63.200 0.074 0.000 0.873 117 S HN 0.235 nan 8.310 nan 0.000 0.516 118 R N 1.019 121.561 120.500 0.069 0.000 2.807 118 R HA 0.685 5.025 4.340 -0.001 0.000 0.276 118 R C -1.451 174.904 176.300 0.092 0.000 0.979 118 R CA -0.813 55.337 56.100 0.085 0.000 0.928 118 R CB 1.686 32.043 30.300 0.095 0.000 1.191 118 R HN 0.356 nan 8.270 nan 0.000 0.471 119 V N 2.981 122.945 119.914 0.084 0.000 2.680 119 V HA 0.530 4.649 4.120 -0.001 0.000 0.309 119 V C -0.284 175.811 176.094 0.003 0.000 1.052 119 V CA -0.784 61.535 62.300 0.032 0.000 0.908 119 V CB 1.967 33.786 31.823 -0.006 0.000 1.001 119 V HN 0.641 nan 8.190 nan 0.000 0.431 120 M N 6.418 125.961 119.600 -0.094 0.000 2.457 120 M HA 0.682 5.161 4.480 -0.001 0.000 0.300 120 M C -1.609 174.502 176.300 -0.315 0.000 1.141 120 M CA -0.587 54.531 55.300 -0.304 0.000 0.901 120 M CB 2.006 34.315 32.600 -0.486 0.000 1.687 120 M HN 0.782 nan 8.290 nan 0.000 0.449 121 I N 2.112 122.481 120.570 -0.335 0.000 2.646 121 I HA 0.747 4.916 4.170 -0.001 0.000 0.299 121 I C -1.059 174.951 176.117 -0.178 0.000 1.036 121 I CA -0.515 60.639 61.300 -0.242 0.000 1.074 121 I CB 2.392 40.306 38.000 -0.143 0.000 1.258 121 I HN 0.881 nan 8.210 nan 0.000 0.430 122 H N 2.377 121.383 119.070 -0.107 0.000 3.003 122 H HA 0.358 4.914 4.556 -0.001 0.000 0.327 122 H C -1.764 173.525 175.328 -0.064 0.000 1.353 122 H CA -1.164 54.827 56.048 -0.095 0.000 1.142 122 H CB 1.362 31.054 29.762 -0.115 0.000 1.864 122 H HN 0.830 nan 8.280 nan 0.000 0.529 123 Q N 0.738 120.616 119.800 0.130 0.000 2.471 123 Q HA 0.431 4.771 4.340 -0.001 0.000 0.223 123 Q C -2.522 173.481 176.000 0.005 0.000 1.045 123 Q CA -1.748 54.080 55.803 0.043 0.000 0.956 123 Q CB 0.189 28.920 28.738 -0.011 0.000 1.249 123 Q HN 0.331 nan 8.270 nan 0.000 0.549 124 P HA 0.078 nan 4.420 nan 0.000 0.269 124 P C -1.242 176.005 177.300 -0.088 0.000 1.209 124 P CA 0.028 63.102 63.100 -0.044 0.000 0.776 124 P CB 0.425 32.096 31.700 -0.048 0.000 0.876 125 L N 1.704 122.875 121.223 -0.086 0.000 2.346 125 L HA 0.859 5.198 4.340 -0.001 0.000 0.274 125 L C 0.863 177.713 176.870 -0.035 0.000 1.007 125 L CA 0.177 54.968 54.840 -0.082 0.000 0.818 125 L CB 2.057 44.050 42.059 -0.110 0.000 1.284 125 L HN 0.566 nan 8.230 nan 0.000 0.424 126 G N 0.166 108.955 108.800 -0.018 0.000 2.650 126 G HA2 0.763 4.723 3.960 -0.001 0.000 0.310 126 G HA3 0.763 4.723 3.960 -0.001 0.000 0.310 126 G C -1.329 173.586 174.900 0.024 0.000 1.270 126 G CA -0.227 44.879 45.100 0.009 0.000 0.810 126 G HN 0.844 nan 8.290 nan 0.000 0.493 127 G N -1.719 107.115 108.800 0.056 0.000 2.476 127 G HA2 0.583 4.543 3.960 -0.001 0.000 0.309 127 G HA3 0.583 4.543 3.960 -0.001 0.000 0.309 127 G C -2.284 172.687 174.900 0.119 0.000 1.575 127 G CA -0.350 44.788 45.100 0.064 0.000 0.913 127 G HN 1.236 nan 8.290 nan 0.000 0.623 128 Y N 0.608 120.876 120.300 -0.052 0.000 2.588 128 Y HA 0.764 5.313 4.550 -0.001 0.000 0.343 128 Y C -0.776 175.074 175.900 -0.084 0.000 1.065 128 Y CA -0.766 57.272 58.100 -0.102 0.000 1.038 128 Y CB 2.347 40.724 38.460 -0.138 0.000 1.297 128 Y HN 0.571 nan 8.280 nan 0.000 0.467 129 Q N 2.549 121.808 119.800 -0.902 0.000 2.285 129 Q HA 0.682 5.021 4.340 -0.001 0.000 0.269 129 Q C -0.882 174.638 176.000 -0.801 0.000 1.030 129 Q CA -0.642 54.803 55.803 -0.597 0.000 0.788 129 Q CB 2.659 31.172 28.738 -0.374 0.000 1.266 129 Q HN 1.059 nan 8.270 nan 0.000 0.438 130 G N 1.207 109.805 108.800 -0.337 0.000 2.333 130 G HA2 0.019 3.979 3.960 -0.001 0.000 0.288 130 G HA3 0.019 3.979 3.960 -0.001 0.000 0.288 130 G C -1.501 173.407 174.900 0.013 0.000 1.286 130 G CA -0.939 44.064 45.100 -0.162 0.000 0.865 130 G HN 0.428 nan 8.290 nan 0.000 0.506 131 Q N -0.167 119.671 119.800 0.063 0.000 2.432 131 Q HA 0.420 4.760 4.340 -0.001 0.000 0.264 131 Q C 1.755 177.810 176.000 0.092 0.000 1.035 131 Q CA 0.253 56.093 55.803 0.061 0.000 0.908 131 Q CB 1.380 30.154 28.738 0.059 0.000 1.280 131 Q HN 0.920 nan 8.270 nan 0.000 0.455 132 A N 2.303 125.160 122.820 0.062 0.000 1.927 132 A HA -0.246 4.074 4.320 -0.001 0.000 0.220 132 A C 2.045 179.668 177.584 0.065 0.000 1.185 132 A CA 2.464 54.538 52.037 0.061 0.000 0.639 132 A CB -0.916 18.106 19.000 0.037 0.000 0.820 132 A HN 0.875 nan 8.150 nan 0.000 0.451 133 T N 0.191 114.779 114.554 0.056 0.000 2.665 133 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 133 T C 1.497 176.233 174.700 0.061 0.000 1.035 133 T CA 1.647 63.775 62.100 0.046 0.000 1.151 133 T CB -0.448 68.443 68.868 0.039 0.000 0.862 133 T HN 0.520 nan 8.240 nan 0.000 0.438 134 D N 0.661 121.128 120.400 0.111 0.000 2.149 134 D HA 0.055 4.695 4.640 -0.001 0.000 0.201 134 D C 2.128 178.483 176.300 0.092 0.000 0.972 134 D CA 0.559 54.650 54.000 0.151 0.000 0.835 134 D CB -0.310 40.664 40.800 0.290 0.000 0.966 134 D HN 0.357 nan 8.370 nan 0.000 0.476 135 I N 1.203 121.879 120.570 0.176 0.000 2.208 135 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 135 I C 2.521 178.663 176.117 0.041 0.000 1.097 135 I CA 1.136 62.526 61.300 0.149 0.000 1.363 135 I CB -0.138 37.965 38.000 0.172 0.000 1.051 135 I HN 0.012 nan 8.210 nan 0.000 0.413 136 E N 1.360 121.579 120.200 0.030 0.000 2.077 136 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 136 E C 2.334 178.909 176.600 -0.041 0.000 0.989 136 E CA 1.440 57.840 56.400 -0.001 0.000 0.800 136 E CB -0.044 29.657 29.700 0.002 0.000 0.746 136 E HN 0.463 nan 8.360 nan 0.000 0.452 137 I N 0.722 121.256 120.570 -0.059 0.000 2.163 137 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 137 I C 2.532 178.494 176.117 -0.258 0.000 1.085 137 I CA 1.327 62.541 61.300 -0.144 0.000 1.347 137 I CB -0.443 37.470 38.000 -0.145 0.000 1.044 137 I HN 0.247 nan 8.210 nan 0.000 0.408 138 H N 0.233 119.129 119.070 -0.291 0.000 2.389 138 H HA -0.019 4.537 4.556 -0.001 0.000 0.299 138 H C 2.341 177.562 175.328 -0.178 0.000 1.081 138 H CA 1.405 57.256 56.048 -0.329 0.000 1.345 138 H CB 0.030 29.370 29.762 -0.705 0.000 1.393 138 H HN 0.380 nan 8.280 nan 0.000 0.520 139 A N 1.356 124.156 122.820 -0.034 0.000 1.873 139 A HA -0.165 4.155 4.320 -0.001 0.000 0.215 139 A C 2.482 180.039 177.584 -0.045 0.000 1.186 139 A CA 1.132 53.158 52.037 -0.019 0.000 0.616 139 A CB -0.399 18.600 19.000 -0.002 0.000 0.823 139 A HN 0.267 nan 8.150 nan 0.000 0.442 140 R N -0.677 119.784 120.500 -0.065 0.000 2.096 140 R HA -0.199 4.141 4.340 -0.001 0.000 0.240 140 R C 2.295 178.545 176.300 -0.083 0.000 1.139 140 R CA 1.780 57.839 56.100 -0.069 0.000 0.952 140 R CB -0.261 29.995 30.300 -0.074 0.000 0.854 140 R HN 0.648 nan 8.270 nan 0.000 0.436 141 E N 0.962 121.089 120.200 -0.121 0.000 2.051 141 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 141 E C 1.723 178.271 176.600 -0.086 0.000 0.991 141 E CA 1.278 57.603 56.400 -0.126 0.000 0.799 141 E CB -0.242 29.338 29.700 -0.200 0.000 0.748 141 E HN 0.353 nan 8.360 nan 0.000 0.449 142 I N -0.148 120.381 120.570 -0.068 0.000 2.394 142 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 142 I C 1.880 177.969 176.117 -0.046 0.000 1.136 142 I CA 0.714 61.986 61.300 -0.047 0.000 1.425 142 I CB 0.051 38.037 38.000 -0.024 0.000 1.079 142 I HN 0.199 nan 8.210 nan 0.000 0.425 143 L N 0.367 121.564 121.223 -0.043 0.000 2.046 143 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 143 L C 2.531 179.377 176.870 -0.041 0.000 1.077 143 L CA 1.384 56.202 54.840 -0.037 0.000 0.747 143 L CB -0.679 41.361 42.059 -0.032 0.000 0.896 143 L HN 0.171 nan 8.230 nan 0.000 0.432 144 K N -0.181 120.190 120.400 -0.049 0.000 2.026 144 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 144 K C 2.063 178.632 176.600 -0.052 0.000 1.048 144 K CA 1.324 57.582 56.287 -0.048 0.000 0.929 144 K CB -0.341 32.126 32.500 -0.055 0.000 0.713 144 K HN 0.096 nan 8.250 nan 0.000 0.439 145 V N 2.142 122.018 119.914 -0.063 0.000 2.287 145 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 145 V C 2.441 178.487 176.094 -0.081 0.000 1.053 145 V CA 1.833 64.086 62.300 -0.078 0.000 1.027 145 V CB -0.488 31.285 31.823 -0.084 0.000 0.646 145 V HN 0.375 nan 8.190 nan 0.000 0.447 146 K N 0.311 120.673 120.400 -0.063 0.000 2.020 146 K HA -0.202 4.118 4.320 -0.001 0.000 0.212 146 K C 2.185 178.763 176.600 -0.037 0.000 1.050 146 K CA 1.989 58.246 56.287 -0.050 0.000 0.929 146 K CB -0.742 31.736 32.500 -0.036 0.000 0.714 146 K HN 0.481 nan 8.250 nan 0.000 0.443 147 G N 1.038 109.820 108.800 -0.030 0.000 2.446 147 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 147 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 147 G C 1.625 176.517 174.900 -0.013 0.000 1.168 147 G CA 1.091 46.181 45.100 -0.017 0.000 0.771 147 G HN 0.296 nan 8.290 nan 0.000 0.551 148 R N -0.058 120.425 120.500 -0.029 0.000 2.075 148 R HA 0.067 4.406 4.340 -0.001 0.000 0.232 148 R C 2.568 178.859 176.300 -0.016 0.000 1.126 148 R CA 1.263 57.349 56.100 -0.023 0.000 0.963 148 R CB -0.447 29.829 30.300 -0.040 0.000 0.858 148 R HN 0.271 nan 8.270 nan 0.000 0.435 149 M N 0.655 120.214 119.600 -0.068 0.000 2.175 149 M HA -0.079 4.401 4.480 -0.001 0.000 0.264 149 M C 1.484 177.831 176.300 0.077 0.000 1.063 149 M CA 1.362 56.607 55.300 -0.092 0.000 1.119 149 M CB -1.121 31.315 32.600 -0.274 0.000 1.377 149 M HN 0.137 nan 8.290 nan 0.000 0.415 150 N N 0.939 119.666 118.700 0.044 0.000 2.120 150 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 150 N C 1.613 177.175 175.510 0.086 0.000 1.024 150 N CA 1.295 54.389 53.050 0.073 0.000 0.852 150 N CB -0.285 38.227 38.487 0.042 0.000 1.003 150 N HN 0.522 nan 8.380 nan 0.000 0.424 151 E N 0.590 120.828 120.200 0.063 0.000 2.106 151 E HA -0.066 4.284 4.350 -0.001 0.000 0.192 151 E C 2.060 178.710 176.600 0.083 0.000 0.984 151 E CA 0.554 56.986 56.400 0.054 0.000 0.806 151 E CB -0.134 29.585 29.700 0.032 0.000 0.750 151 E HN 0.283 nan 8.360 nan 0.000 0.458 152 L N 0.083 121.390 121.223 0.141 0.000 2.046 152 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 152 L C 2.569 179.583 176.870 0.240 0.000 1.077 152 L CA 0.774 55.741 54.840 0.211 0.000 0.747 152 L CB -0.229 41.999 42.059 0.283 0.000 0.896 152 L HN 0.200 nan 8.230 nan 0.000 0.432 153 M N -0.145 119.620 119.600 0.276 0.000 2.108 153 M HA -0.180 4.299 4.480 -0.001 0.000 0.261 153 M C 2.285 178.663 176.300 0.131 0.000 1.066 153 M CA 2.064 57.489 55.300 0.209 0.000 1.107 153 M CB -0.401 32.344 32.600 0.242 0.000 1.356 153 M HN 0.232 nan 8.290 nan 0.000 0.406 154 A N -0.494 122.381 122.820 0.091 0.000 1.902 154 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 154 A C 2.098 179.680 177.584 -0.004 0.000 1.181 154 A CA 1.732 53.788 52.037 0.032 0.000 0.623 154 A CB -1.125 17.887 19.000 0.021 0.000 0.818 154 A HN 0.558 nan 8.150 nan 0.000 0.443 155 L N -0.706 120.508 121.223 -0.015 0.000 1.989 155 L HA -0.207 4.133 4.340 -0.001 0.000 0.211 155 L C 2.377 179.149 176.870 -0.163 0.000 1.071 155 L CA 2.410 57.186 54.840 -0.107 0.000 0.749 155 L CB -0.779 41.185 42.059 -0.159 0.000 0.890 155 L HN 0.521 nan 8.230 nan 0.000 0.431 156 H N -1.097 117.958 119.070 -0.026 0.000 2.428 156 H HA -0.032 4.524 4.556 -0.001 0.000 0.296 156 H C 2.054 177.355 175.328 -0.046 0.000 1.062 156 H CA 1.899 57.918 56.048 -0.049 0.000 1.350 156 H CB -0.329 29.381 29.762 -0.088 0.000 1.403 156 H HN 0.576 nan 8.280 nan 0.000 0.533 157 T N -3.217 111.379 114.554 0.069 0.000 3.054 157 T HA 0.173 4.523 4.350 -0.001 0.000 0.259 157 T C 1.882 176.547 174.700 -0.058 0.000 1.092 157 T CA 0.857 62.970 62.100 0.020 0.000 1.121 157 T CB 0.068 68.957 68.868 0.035 0.000 0.912 157 T HN 0.464 nan 8.240 nan 0.000 0.489 158 G N 1.225 109.988 108.800 -0.062 0.000 2.189 158 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.267 158 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.267 158 G C 0.064 174.896 174.900 -0.113 0.000 0.975 158 G CA 0.154 45.204 45.100 -0.083 0.000 0.644 158 G HN 0.639 nan 8.290 nan 0.000 0.537 159 Q N 0.998 120.705 119.800 -0.155 0.000 2.373 159 Q HA 0.442 4.782 4.340 -0.001 0.000 0.255 159 Q C 1.073 177.020 176.000 -0.089 0.000 0.980 159 Q CA 0.514 56.210 55.803 -0.178 0.000 0.882 159 Q CB 1.207 29.773 28.738 -0.288 0.000 1.249 159 Q HN 0.864 nan 8.270 nan 0.000 0.438 160 S N 0.907 116.564 115.700 -0.072 0.000 2.558 160 S HA -0.039 4.431 4.470 -0.001 0.000 0.288 160 S C 1.180 175.770 174.600 -0.017 0.000 1.318 160 S CA -0.574 57.603 58.200 -0.037 0.000 1.056 160 S CB 0.450 63.633 63.200 -0.029 0.000 0.853 160 S HN 0.635 nan 8.310 nan 0.000 0.505 161 L N 1.976 123.196 121.223 -0.005 0.000 2.089 161 L HA -0.133 4.207 4.340 -0.001 0.000 0.213 161 L C 2.212 179.092 176.870 0.016 0.000 1.079 161 L CA 2.133 56.980 54.840 0.011 0.000 0.758 161 L CB -1.093 40.971 42.059 0.009 0.000 0.891 161 L HN 0.853 nan 8.230 nan 0.000 0.433 162 E N -0.894 119.311 120.200 0.008 0.000 2.110 162 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 162 E C 2.155 178.768 176.600 0.022 0.000 0.988 162 E CA 1.226 57.633 56.400 0.012 0.000 0.804 162 E CB -0.223 29.480 29.700 0.006 0.000 0.745 162 E HN 0.587 nan 8.360 nan 0.000 0.458 163 Q N 0.172 119.982 119.800 0.017 0.000 2.046 163 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 163 Q C 1.846 177.893 176.000 0.078 0.000 0.975 163 Q CA 1.146 56.969 55.803 0.033 0.000 0.836 163 Q CB -0.092 28.641 28.738 -0.009 0.000 0.896 163 Q HN 0.206 nan 8.270 nan 0.000 0.428 164 I N 0.873 121.489 120.570 0.076 0.000 2.208 164 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 164 I C 2.034 178.204 176.117 0.088 0.000 1.097 164 I CA 1.570 62.942 61.300 0.119 0.000 1.363 164 I CB -1.257 36.805 38.000 0.104 0.000 1.051 164 I HN 0.391 nan 8.210 nan 0.000 0.413 165 E N 0.826 121.060 120.200 0.057 0.000 2.033 165 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 165 E C 2.253 178.878 176.600 0.041 0.000 1.011 165 E CA 1.782 58.207 56.400 0.041 0.000 0.815 165 E CB -0.260 29.456 29.700 0.027 0.000 0.755 165 E HN 0.546 nan 8.360 nan 0.000 0.451 166 R N 0.796 121.322 120.500 0.044 0.000 2.127 166 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 166 R C 1.131 177.460 176.300 0.048 0.000 1.134 166 R CA 1.771 57.896 56.100 0.041 0.000 0.975 166 R CB -0.221 30.103 30.300 0.040 0.000 0.865 166 R HN 0.070 nan 8.270 nan 0.000 0.447 167 D N 0.655 121.098 120.400 0.071 0.000 2.347 167 D HA -0.044 4.595 4.640 -0.001 0.000 0.213 167 D C 1.279 177.597 176.300 0.030 0.000 0.985 167 D CA 1.584 55.625 54.000 0.069 0.000 0.879 167 D CB 0.440 41.328 40.800 0.146 0.000 0.919 167 D HN 0.534 nan 8.370 nan 0.000 0.526 168 T N -2.917 111.661 114.554 0.039 0.000 3.054 168 T HA 0.120 4.470 4.350 -0.001 0.000 0.255 168 T C 1.435 176.150 174.700 0.025 0.000 1.035 168 T CA -0.242 61.878 62.100 0.032 0.000 0.941 168 T CB 0.557 69.454 68.868 0.049 0.000 1.026 168 T HN -0.207 nan 8.240 nan 0.000 0.533 169 E N 1.817 122.027 120.200 0.017 0.000 2.118 169 E HA 0.034 4.383 4.350 -0.001 0.000 0.195 169 E C 0.828 177.425 176.600 -0.005 0.000 0.992 169 E CA 0.999 57.402 56.400 0.005 0.000 0.804 169 E CB 0.164 29.868 29.700 0.008 0.000 0.741 169 E HN 0.626 nan 8.360 nan 0.000 0.458 170 R N 0.354 120.854 120.500 -0.000 0.000 2.867 170 R HA 0.223 4.563 4.340 -0.001 0.000 0.268 170 R C -0.778 175.514 176.300 -0.013 0.000 1.014 170 R CA -0.913 55.183 56.100 -0.007 0.000 0.946 170 R CB 1.018 31.321 30.300 0.005 0.000 1.208 170 R HN -0.116 nan 8.270 nan 0.000 0.477 171 D N 1.510 121.896 120.400 -0.025 0.000 2.525 171 D HA -0.005 4.635 4.640 -0.001 0.000 0.235 171 D C -0.147 176.023 176.300 -0.217 0.000 1.137 171 D CA 0.727 54.648 54.000 -0.131 0.000 0.868 171 D CB 0.584 41.278 40.800 -0.177 0.000 1.180 171 D HN 0.167 nan 8.370 nan 0.000 0.465 172 R N 2.015 122.307 120.500 -0.347 0.000 2.532 172 R HA 0.421 4.760 4.340 -0.001 0.000 0.297 172 R C -1.840 174.214 176.300 -0.409 0.000 0.984 172 R CA -0.553 55.391 56.100 -0.260 0.000 0.884 172 R CB 0.355 30.564 30.300 -0.152 0.000 1.182 172 R HN 0.149 nan 8.270 nan 0.000 0.442 173 F N 4.718 124.640 119.950 -0.047 0.000 2.422 173 F HA 0.582 5.109 4.527 -0.001 0.000 0.333 173 F C -0.522 175.238 175.800 -0.068 0.000 1.095 173 F CA -0.741 57.228 58.000 -0.051 0.000 1.038 173 F CB 1.478 40.464 39.000 -0.024 0.000 1.156 173 F HN 0.247 nan 8.300 nan 0.000 0.483 174 L N 1.921 123.214 121.223 0.116 0.000 2.436 174 L HA 0.454 4.793 4.340 -0.001 0.000 0.268 174 L C -0.009 176.899 176.870 0.062 0.000 0.974 174 L CA -0.583 54.276 54.840 0.032 0.000 0.826 174 L CB 2.066 44.082 42.059 -0.072 0.000 1.291 174 L HN 0.665 nan 8.230 nan 0.000 0.406 175 S N 1.328 117.059 115.700 0.053 0.000 2.606 175 S HA 0.472 4.942 4.470 -0.001 0.000 0.257 175 S C 1.369 175.995 174.600 0.043 0.000 1.327 175 S CA 0.046 58.274 58.200 0.046 0.000 0.984 175 S CB 1.077 64.299 63.200 0.037 0.000 0.941 175 S HN 0.755 nan 8.310 nan 0.000 0.576 176 A N 1.134 123.980 122.820 0.044 0.000 1.877 176 A HA 0.072 4.392 4.320 -0.001 0.000 0.216 176 A C -0.289 177.324 177.584 0.049 0.000 1.186 176 A CA 1.508 53.574 52.037 0.048 0.000 0.620 176 A CB -2.209 16.820 19.000 0.049 0.000 0.822 176 A HN 0.744 nan 8.150 nan 0.000 0.443 177 P HA -0.123 nan 4.420 nan 0.000 0.217 177 P C 1.061 178.394 177.300 0.054 0.000 1.150 177 P CA 1.413 64.541 63.100 0.046 0.000 0.832 177 P CB -0.079 31.644 31.700 0.040 0.000 0.787 178 E N -0.351 119.881 120.200 0.054 0.000 2.106 178 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 178 E C 2.115 178.766 176.600 0.085 0.000 0.984 178 E CA 1.076 57.516 56.400 0.066 0.000 0.806 178 E CB -0.542 29.186 29.700 0.047 0.000 0.750 178 E HN 0.146 nan 8.360 nan 0.000 0.458 179 A N 0.898 123.754 122.820 0.059 0.000 1.902 179 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 179 A C 2.481 180.126 177.584 0.101 0.000 1.181 179 A CA 1.157 53.235 52.037 0.068 0.000 0.623 179 A CB -0.621 18.401 19.000 0.038 0.000 0.818 179 A HN 0.118 nan 8.150 nan 0.000 0.443 180 V N 0.068 120.027 119.914 0.074 0.000 2.295 180 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 180 V C 2.584 178.721 176.094 0.072 0.000 1.049 180 V CA 2.094 64.429 62.300 0.059 0.000 1.024 180 V CB -0.689 31.162 31.823 0.046 0.000 0.648 180 V HN 0.487 nan 8.190 nan 0.000 0.447 181 E N -0.748 119.505 120.200 0.088 0.000 2.153 181 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 181 E C 1.982 178.649 176.600 0.111 0.000 0.988 181 E CA 1.250 57.701 56.400 0.084 0.000 0.811 181 E CB -0.273 29.480 29.700 0.088 0.000 0.746 181 E HN 0.761 nan 8.360 nan 0.000 0.466 182 Y N 0.031 120.336 120.300 0.008 0.000 2.509 182 Y HA -0.003 4.547 4.550 -0.001 0.000 0.293 182 Y C 1.499 177.400 175.900 0.002 0.000 1.133 182 Y CA 1.416 59.520 58.100 0.008 0.000 1.283 182 Y CB 0.256 38.723 38.460 0.011 0.000 1.001 182 Y HN 0.180 nan 8.280 nan 0.000 0.555 183 G N -0.342 108.509 108.800 0.086 0.000 2.157 183 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.248 183 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.248 183 G C 1.050 175.993 174.900 0.073 0.000 0.979 183 G CA 0.438 45.554 45.100 0.027 0.000 0.650 183 G HN 0.436 nan 8.290 nan 0.000 0.529 184 L N -0.278 121.039 121.223 0.156 0.000 2.056 184 L HA 0.200 4.539 4.340 -0.001 0.000 0.207 184 L C 1.770 178.655 176.870 0.026 0.000 1.078 184 L CA 2.043 56.955 54.840 0.121 0.000 0.749 184 L CB -0.174 41.961 42.059 0.126 0.000 0.901 184 L HN 0.557 nan 8.230 nan 0.000 0.433 185 V N -5.827 114.093 119.914 0.009 0.000 3.126 185 V HA 0.359 4.478 4.120 -0.001 0.000 0.314 185 V C 0.045 176.094 176.094 -0.075 0.000 1.138 185 V CA -0.877 61.388 62.300 -0.059 0.000 1.034 185 V CB 1.749 33.544 31.823 -0.047 0.000 1.075 185 V HN -0.023 nan 8.190 nan 0.000 0.442 186 D N 1.023 121.321 120.400 -0.170 0.000 2.201 186 D HA 0.148 4.787 4.640 -0.001 0.000 0.209 186 D C 0.943 177.193 176.300 -0.082 0.000 0.961 186 D CA 1.710 55.620 54.000 -0.150 0.000 0.861 186 D CB 0.771 41.426 40.800 -0.241 0.000 0.997 186 D HN 0.879 nan 8.370 nan 0.000 0.486 187 S N -0.486 115.173 115.700 -0.068 0.000 2.615 187 S HA 0.456 4.925 4.470 -0.001 0.000 0.269 187 S C -1.193 173.519 174.600 0.187 0.000 1.161 187 S CA -0.964 57.288 58.200 0.086 0.000 0.817 187 S CB 1.693 64.985 63.200 0.152 0.000 1.131 187 S HN -0.129 nan 8.310 nan 0.000 0.467 188 I N 1.654 122.319 120.570 0.158 0.000 2.365 188 I HA 0.404 4.574 4.170 -0.001 0.000 0.291 188 I C -0.280 175.918 176.117 0.134 0.000 1.004 188 I CA -0.889 60.492 61.300 0.135 0.000 1.311 188 I CB 0.870 38.912 38.000 0.070 0.000 1.401 188 I HN 0.655 nan 8.210 nan 0.000 0.491 189 L N 5.911 127.191 121.223 0.096 0.000 2.282 189 L HA 0.368 4.707 4.340 -0.001 0.000 0.288 189 L C 0.925 177.761 176.870 -0.056 0.000 1.033 189 L CA -0.041 54.784 54.840 -0.024 0.000 0.807 189 L CB 1.642 43.618 42.059 -0.139 0.000 1.209 189 L HN 0.694 nan 8.230 nan 0.000 0.423 190 T N 0.365 114.859 114.554 -0.101 0.000 3.114 190 T HA 0.201 4.551 4.350 -0.001 0.000 0.240 190 T C 0.133 174.579 174.700 -0.424 0.000 0.983 190 T CA 0.343 62.290 62.100 -0.255 0.000 1.151 190 T CB 0.278 68.983 68.868 -0.271 0.000 0.974 190 T HN 0.416 nan 8.240 nan 0.000 0.442 191 H N 1.380 120.443 119.070 -0.013 0.000 2.679 191 H HA 0.520 5.076 4.556 -0.001 0.000 0.360 191 H C -0.444 174.862 175.328 -0.036 0.000 1.105 191 H CA -0.994 55.043 56.048 -0.018 0.000 1.196 191 H CB 1.706 31.462 29.762 -0.010 0.000 1.636 191 H HN 0.069 nan 8.280 nan 0.000 0.531 192 R N 3.106 123.658 120.500 0.088 0.000 2.480 192 R HA -0.016 4.323 4.340 -0.001 0.000 0.303 192 R C 0.071 176.379 176.300 0.013 0.000 0.985 192 R CA -0.030 56.076 56.100 0.009 0.000 1.051 192 R CB -0.212 30.088 30.300 -0.001 0.000 0.935 192 R HN 0.617 nan 8.270 nan 0.000 0.410 193 N N 0.000 118.692 118.700 -0.014 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 193 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667