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 1tip_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSIYLCRXG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVCEEMTYE EIQEHYPEEF DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 R N 1.844 122.323 120.500 -0.034 0.000 2.410 2 R HA 0.805 5.145 4.340 -0.000 0.000 0.288 2 R C -1.184 175.068 176.300 -0.081 0.000 1.051 2 R CA -0.641 55.433 56.100 -0.043 0.000 1.021 2 R CB 1.343 31.619 30.300 -0.040 0.000 1.032 2 R HN 0.525 nan 8.270 nan 0.000 0.481 3 S N 2.554 118.201 115.700 -0.089 0.000 2.538 3 S HA 0.485 4.955 4.470 -0.000 0.000 0.288 3 S C -0.437 174.030 174.600 -0.221 0.000 1.108 3 S CA -0.811 57.267 58.200 -0.202 0.000 0.971 3 S CB 1.297 64.331 63.200 -0.277 0.000 1.041 3 S HN 0.502 nan 8.310 nan 0.000 0.483 4 I N 3.326 123.691 120.570 -0.342 0.000 2.330 4 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 4 I C -1.282 174.643 176.117 -0.320 0.000 1.001 4 I CA -0.599 60.516 61.300 -0.309 0.000 1.193 4 I CB 0.763 38.472 38.000 -0.484 0.000 1.345 4 I HN 0.563 nan 8.210 nan 0.000 0.461 5 Y N 6.687 126.903 120.300 -0.139 0.000 2.326 5 Y HA 0.523 5.072 4.550 -0.000 0.000 0.337 5 Y C -0.032 175.829 175.900 -0.064 0.000 1.023 5 Y CA -0.466 57.600 58.100 -0.056 0.000 1.143 5 Y CB 0.984 39.449 38.460 0.008 0.000 1.183 5 Y HN 0.330 nan 8.280 nan 0.000 0.485 6 L N 5.004 126.269 121.223 0.070 0.000 2.362 6 L HA 0.753 5.093 4.340 -0.000 0.000 0.275 6 L C -0.544 176.376 176.870 0.083 0.000 0.998 6 L CA -0.745 54.126 54.840 0.051 0.000 0.820 6 L CB 1.432 43.500 42.059 0.015 0.000 1.270 6 L HN 0.868 nan 8.230 nan 0.000 0.415 7 C N 1.182 120.531 119.300 0.081 0.000 3.321 7 C HA 0.640 5.100 4.460 -0.000 0.000 0.329 7 C C -0.508 174.511 174.990 0.048 0.000 1.394 7 C CA -1.040 58.032 59.018 0.089 0.000 1.291 7 C CB 2.405 30.244 27.740 0.166 0.000 1.606 7 C HN 0.907 nan 8.230 nan 0.000 0.463 11 E N 0.399 120.720 120.200 0.201 0.000 2.606 11 E HA 0.285 4.635 4.350 -0.000 0.000 0.248 11 E C 1.012 177.644 176.600 0.053 0.000 1.005 11 E CA 0.400 56.835 56.400 0.059 0.000 0.946 11 E CB 0.251 29.973 29.700 0.038 0.000 0.928 11 E HN 0.626 nan 8.360 nan 0.000 0.494 12 S N 3.869 119.588 115.700 0.032 0.000 2.669 12 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 12 S C 0.934 175.550 174.600 0.025 0.000 1.225 12 S CA -0.799 57.422 58.200 0.034 0.000 0.991 12 S CB 1.504 64.728 63.200 0.040 0.000 0.987 12 S HN 0.594 nan 8.310 nan 0.000 0.552 13 E N 0.563 120.778 120.200 0.024 0.000 2.077 13 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 13 E C 1.894 178.501 176.600 0.012 0.000 0.989 13 E CA 1.010 57.422 56.400 0.018 0.000 0.800 13 E CB -0.507 29.203 29.700 0.017 0.000 0.746 13 E HN 0.660 nan 8.360 nan 0.000 0.452 14 L N 0.760 121.989 121.223 0.010 0.000 2.201 14 L HA -0.151 4.188 4.340 -0.000 0.000 0.212 14 L C 1.971 178.842 176.870 0.003 0.000 1.105 14 L CA 0.822 55.663 54.840 0.002 0.000 0.775 14 L CB -0.407 41.650 42.059 -0.004 0.000 0.913 14 L HN 0.153 nan 8.230 nan 0.000 0.440 15 N N -0.204 118.501 118.700 0.009 0.000 2.142 15 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 15 N C 1.726 177.239 175.510 0.006 0.000 1.023 15 N CA 0.600 53.655 53.050 0.008 0.000 0.852 15 N CB -0.026 38.460 38.487 -0.001 0.000 0.998 15 N HN 0.100 nan 8.380 nan 0.000 0.424 16 L N 1.586 122.813 121.223 0.007 0.000 2.131 16 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 16 L C 1.635 178.512 176.870 0.012 0.000 1.092 16 L CA 1.520 56.365 54.840 0.009 0.000 0.759 16 L CB -0.201 41.866 42.059 0.014 0.000 0.903 16 L HN 0.076 nan 8.230 nan 0.000 0.435 17 R N -0.861 119.644 120.500 0.009 0.000 2.297 17 R HA 0.238 4.578 4.340 -0.000 0.000 0.197 17 R C 1.037 177.342 176.300 0.009 0.000 0.943 17 R CA 0.601 56.706 56.100 0.007 0.000 1.038 17 R CB -0.097 30.204 30.300 0.001 0.000 0.957 17 R HN 0.435 nan 8.270 nan 0.000 0.484 18 G N 2.130 110.938 108.800 0.013 0.000 2.198 18 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 18 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 18 G C -0.283 174.609 174.900 -0.013 0.000 1.042 18 G CA -0.009 45.106 45.100 0.025 0.000 0.791 18 G HN 0.260 nan 8.290 nan 0.000 0.502 19 R N -0.453 120.027 120.500 -0.034 0.000 2.637 19 R HA 0.693 5.033 4.340 -0.000 0.000 0.291 19 R C 1.027 177.277 176.300 -0.084 0.000 0.963 19 R CA -0.764 55.290 56.100 -0.078 0.000 0.901 19 R CB 1.583 31.849 30.300 -0.056 0.000 1.160 19 R HN 0.507 nan 8.270 nan 0.000 0.457 20 I N -1.161 119.326 120.570 -0.138 0.000 2.834 20 I HA 0.606 4.775 4.170 -0.000 0.000 0.305 20 I C 0.886 176.959 176.117 -0.073 0.000 1.008 20 I CA -0.070 61.167 61.300 -0.105 0.000 1.273 20 I CB 0.849 38.758 38.000 -0.151 0.000 1.432 20 I HN 0.781 nan 8.210 nan 0.000 0.557 21 G N 2.695 111.464 108.800 -0.052 0.000 2.594 21 G HA2 0.145 4.105 3.960 -0.000 0.000 0.297 21 G HA3 0.145 4.105 3.960 -0.000 0.000 0.297 21 G C 0.548 175.418 174.900 -0.050 0.000 1.273 21 G CA 0.332 45.395 45.100 -0.061 0.000 0.974 21 G HN 2.577 nan 8.290 nan 0.000 0.552 22 G N -1.343 107.426 108.800 -0.053 0.000 2.782 22 G HA2 0.308 4.268 3.960 -0.000 0.000 0.228 22 G HA3 0.308 4.268 3.960 -0.000 0.000 0.228 22 G C -0.306 174.580 174.900 -0.023 0.000 1.372 22 G CA 0.993 46.071 45.100 -0.036 0.000 0.862 22 G HN 2.127 nan 8.290 nan 0.000 0.547 23 D N -0.243 120.154 120.400 -0.006 0.000 2.656 23 D HA 0.509 5.149 4.640 -0.000 0.000 0.303 23 D C 0.631 176.945 176.300 0.023 0.000 1.199 23 D CA 0.536 54.545 54.000 0.015 0.000 0.797 23 D CB -0.025 40.784 40.800 0.016 0.000 1.170 23 D HN 0.820 nan 8.370 nan 0.000 0.509 24 S N -0.647 115.068 115.700 0.025 0.000 2.687 24 S HA 0.869 5.339 4.470 -0.000 0.000 0.283 24 S C 0.893 175.513 174.600 0.035 0.000 1.170 24 S CA -0.695 57.520 58.200 0.025 0.000 1.008 24 S CB 1.758 64.969 63.200 0.017 0.000 1.026 24 S HN 0.216 nan 8.310 nan 0.000 0.541 25 G N -0.197 108.621 108.800 0.029 0.000 2.557 25 G HA2 0.530 4.490 3.960 -0.000 0.000 0.292 25 G HA3 0.530 4.490 3.960 -0.000 0.000 0.292 25 G C -0.422 174.495 174.900 0.028 0.000 1.237 25 G CA -1.216 43.901 45.100 0.029 0.000 0.978 25 G HN 0.739 nan 8.290 nan 0.000 0.498 26 L N 0.751 121.988 121.223 0.023 0.000 2.417 26 L HA 0.259 4.599 4.340 -0.000 0.000 0.268 26 L C 1.339 178.224 176.870 0.025 0.000 1.158 26 L CA -0.564 54.290 54.840 0.024 0.000 0.819 26 L CB 1.088 43.150 42.059 0.006 0.000 1.112 26 L HN 0.691 nan 8.230 nan 0.000 0.458 27 S N 1.772 117.493 115.700 0.036 0.000 2.652 27 S HA 0.394 4.864 4.470 -0.000 0.000 0.267 27 S C 1.093 175.716 174.600 0.039 0.000 1.201 27 S CA -0.158 58.065 58.200 0.038 0.000 0.996 27 S CB 1.181 64.408 63.200 0.046 0.000 1.054 27 S HN 0.676 nan 8.310 nan 0.000 0.561 28 A N 1.567 124.414 122.820 0.044 0.000 1.841 28 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 28 A C 2.255 179.872 177.584 0.056 0.000 1.199 28 A CA 1.920 53.986 52.037 0.049 0.000 0.621 28 A CB -1.219 17.812 19.000 0.052 0.000 0.835 28 A HN 0.986 nan 8.150 nan 0.000 0.445 29 R N -0.108 120.439 120.500 0.077 0.000 2.316 29 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 29 R C 1.721 178.090 176.300 0.115 0.000 1.029 29 R CA 1.237 57.397 56.100 0.100 0.000 1.018 29 R CB -0.765 29.614 30.300 0.132 0.000 0.888 29 R HN 0.347 nan 8.270 nan 0.000 0.471 30 G N 1.409 110.273 108.800 0.108 0.000 2.403 30 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 30 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 30 G C 1.154 176.063 174.900 0.014 0.000 1.154 30 G CA 0.264 45.440 45.100 0.126 0.000 0.784 30 G HN 0.303 nan 8.290 nan 0.000 0.538 31 K N -0.027 120.335 120.400 -0.063 0.000 2.103 31 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 31 K C 2.590 178.950 176.600 -0.401 0.000 1.052 31 K CA 0.817 56.948 56.287 -0.259 0.000 0.945 31 K CB -0.040 32.341 32.500 -0.198 0.000 0.722 31 K HN 0.097 nan 8.250 nan 0.000 0.443 32 Q N -0.292 119.439 119.800 -0.114 0.000 2.291 32 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 32 Q C 1.758 177.710 176.000 -0.079 0.000 0.976 32 Q CA 1.262 57.072 55.803 0.012 0.000 0.875 32 Q CB -0.189 28.592 28.738 0.072 0.000 0.927 32 Q HN 0.470 nan 8.270 nan 0.000 0.450 33 Y N 0.587 120.714 120.300 -0.288 0.000 2.286 33 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 33 Y C 2.136 177.876 175.900 -0.266 0.000 1.124 33 Y CA 1.045 58.911 58.100 -0.391 0.000 1.178 33 Y CB -0.213 37.794 38.460 -0.756 0.000 1.010 33 Y HN 0.050 nan 8.280 nan 0.000 0.536 34 A N -0.120 122.483 122.820 -0.362 0.000 1.940 34 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 34 A C 1.853 179.235 177.584 -0.337 0.000 1.176 34 A CA 1.899 53.698 52.037 -0.396 0.000 0.631 34 A CB -1.309 17.456 19.000 -0.392 0.000 0.814 34 A HN 0.610 nan 8.150 nan 0.000 0.446 35 Y N -0.331 119.864 120.300 -0.175 0.000 2.220 35 Y HA 0.042 4.592 4.550 -0.000 0.000 0.291 35 Y C 2.911 178.707 175.900 -0.174 0.000 1.129 35 Y CA 0.204 58.221 58.100 -0.138 0.000 1.161 35 Y CB -1.095 37.311 38.460 -0.089 0.000 0.997 35 Y HN 0.308 nan 8.280 nan 0.000 0.522 36 A N -0.321 122.442 122.820 -0.095 0.000 1.969 36 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 36 A C 2.231 179.688 177.584 -0.211 0.000 1.169 36 A CA 1.402 53.348 52.037 -0.152 0.000 0.635 36 A CB -0.976 17.903 19.000 -0.201 0.000 0.810 36 A HN 0.396 nan 8.150 nan 0.000 0.445 37 L N -0.298 120.674 121.223 -0.419 0.000 2.056 37 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 37 L C 2.665 179.471 176.870 -0.105 0.000 1.078 37 L CA 2.054 56.696 54.840 -0.331 0.000 0.749 37 L CB -0.737 40.993 42.059 -0.548 0.000 0.901 37 L HN 0.320 nan 8.230 nan 0.000 0.433 38 A N -0.556 122.200 122.820 -0.107 0.000 1.940 38 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 38 A C 2.144 179.700 177.584 -0.047 0.000 1.176 38 A CA 2.071 54.074 52.037 -0.055 0.000 0.631 38 A CB -0.879 18.119 19.000 -0.004 0.000 0.814 38 A HN 0.691 nan 8.150 nan 0.000 0.446 39 N N -1.426 117.260 118.700 -0.025 0.000 2.080 39 N HA -0.139 4.601 4.740 -0.000 0.000 0.189 39 N C 1.697 177.202 175.510 -0.010 0.000 1.036 39 N CA 1.601 54.641 53.050 -0.016 0.000 0.846 39 N CB -0.318 38.169 38.487 0.000 0.000 1.015 39 N HN 0.542 nan 8.380 nan 0.000 0.423 40 F N 2.656 122.544 119.950 -0.104 0.000 2.095 40 F HA -0.152 4.375 4.527 0.000 0.000 0.298 40 F C 2.159 177.896 175.800 -0.106 0.000 1.104 40 F CA 1.126 59.072 58.000 -0.089 0.000 1.232 40 F CB -0.299 38.647 39.000 -0.089 0.000 0.987 40 F HN -0.065 nan 8.300 nan 0.000 0.475 41 I N 0.732 121.096 120.570 -0.343 0.000 2.163 41 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 41 I C 2.561 178.452 176.117 -0.375 0.000 1.085 41 I CA 1.480 62.500 61.300 -0.467 0.000 1.347 41 I CB -1.308 36.534 38.000 -0.264 0.000 1.044 41 I HN 0.233 nan 8.210 nan 0.000 0.408 42 R N 0.801 121.162 120.500 -0.232 0.000 2.073 42 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 42 R C 2.411 178.601 176.300 -0.184 0.000 1.134 42 R CA 1.943 57.941 56.100 -0.170 0.000 0.952 42 R CB -0.383 29.854 30.300 -0.106 0.000 0.850 42 R HN 0.495 nan 8.270 nan 0.000 0.433 43 S N 0.462 116.040 115.700 -0.203 0.000 2.469 43 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 43 S C 1.701 176.169 174.600 -0.221 0.000 0.998 43 S CA 0.695 58.793 58.200 -0.171 0.000 0.957 43 S CB 0.031 63.161 63.200 -0.118 0.000 0.764 43 S HN 0.224 nan 8.310 nan 0.000 0.514 44 Q N 1.045 120.633 119.800 -0.355 0.000 2.378 44 Q HA 0.161 4.501 4.340 -0.000 0.000 0.205 44 Q C 1.426 177.319 176.000 -0.177 0.000 0.954 44 Q CA 0.716 56.330 55.803 -0.316 0.000 0.901 44 Q CB -0.768 27.674 28.738 -0.494 0.000 0.981 44 Q HN 0.807 nan 8.270 nan 0.000 0.483 45 G N 2.237 110.937 108.800 -0.166 0.000 2.371 45 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.299 45 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.299 45 G C -0.023 174.822 174.900 -0.092 0.000 1.014 45 G CA 0.145 45.180 45.100 -0.108 0.000 1.097 45 G HN 0.299 nan 8.290 nan 0.000 0.512 46 I N 1.066 121.565 120.570 -0.119 0.000 2.474 46 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 46 I C 1.168 177.246 176.117 -0.066 0.000 1.048 46 I CA -0.132 61.117 61.300 -0.086 0.000 1.383 46 I CB 1.326 39.248 38.000 -0.131 0.000 1.412 46 I HN 0.381 nan 8.210 nan 0.000 0.531 47 S N 3.543 119.220 115.700 -0.039 0.000 2.465 47 S HA 0.251 4.721 4.470 -0.000 0.000 0.279 47 S C 0.263 174.847 174.600 -0.027 0.000 1.201 47 S CA -0.708 57.474 58.200 -0.030 0.000 1.053 47 S CB 0.923 64.111 63.200 -0.019 0.000 0.953 47 S HN 0.692 nan 8.310 nan 0.000 0.488 48 S N 1.234 116.919 115.700 -0.026 0.000 3.436 48 S HA -0.167 4.302 4.470 -0.000 0.000 0.393 48 S C -0.262 174.322 174.600 -0.026 0.000 0.914 48 S CA 0.047 58.236 58.200 -0.018 0.000 1.317 48 S CB -1.606 61.591 63.200 -0.006 0.000 0.920 48 S HN 0.967 nan 8.310 nan 0.000 0.564 49 L N 1.820 123.017 121.223 -0.042 0.000 2.319 49 L HA 0.634 4.974 4.340 -0.000 0.000 0.280 49 L C 0.054 176.898 176.870 -0.042 0.000 1.099 49 L CA 0.114 54.916 54.840 -0.063 0.000 0.828 49 L CB 0.784 42.780 42.059 -0.105 0.000 1.150 49 L HN 0.275 nan 8.230 nan 0.000 0.442 50 K N 3.835 124.195 120.400 -0.067 0.000 2.156 50 K HA 0.615 4.935 4.320 -0.000 0.000 0.271 50 K C -1.503 175.044 176.600 -0.089 0.000 0.995 50 K CA -0.404 55.860 56.287 -0.038 0.000 0.890 50 K CB 1.365 33.826 32.500 -0.065 0.000 1.073 50 K HN 0.430 nan 8.250 nan 0.000 0.454 51 V N 4.914 124.874 119.914 0.078 0.000 2.487 51 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 51 V C -1.055 175.297 176.094 0.430 0.000 1.028 51 V CA -0.834 61.545 62.300 0.132 0.000 0.860 51 V CB 1.084 33.001 31.823 0.156 0.000 0.991 51 V HN 0.679 nan 8.190 nan 0.000 0.427 52 W N 2.660 124.017 121.300 0.095 0.000 2.736 52 W HA 0.812 5.472 4.660 -0.000 0.000 0.335 52 W C 0.328 176.883 176.519 0.061 0.000 1.059 52 W CA -0.790 56.624 57.345 0.116 0.000 1.226 52 W CB 1.935 31.355 29.460 -0.067 0.000 1.416 52 W HN 0.712 nan 8.180 nan 0.000 0.505 53 T N -1.848 112.900 114.554 0.322 0.000 2.696 53 T HA 0.762 5.111 4.350 -0.000 0.000 0.291 53 T C 0.023 174.805 174.700 0.136 0.000 1.095 53 T CA -0.631 61.554 62.100 0.142 0.000 1.026 53 T CB 1.440 70.331 68.868 0.038 0.000 1.390 53 T HN 0.322 nan 8.240 nan 0.000 0.513 54 S N -0.848 114.905 115.700 0.089 0.000 2.718 54 S HA 0.436 4.906 4.470 -0.000 0.000 0.292 54 S C 0.501 175.132 174.600 0.052 0.000 1.125 54 S CA -0.793 57.475 58.200 0.113 0.000 1.013 54 S CB 0.334 63.699 63.200 0.275 0.000 1.192 54 S HN 0.769 nan 8.310 nan 0.000 0.535 55 H N -0.648 118.517 119.070 0.159 0.000 2.551 55 H HA 0.338 4.894 4.556 -0.000 0.000 0.266 55 H C -0.071 175.321 175.328 0.107 0.000 0.977 55 H CA 0.286 56.404 56.048 0.115 0.000 1.163 55 H CB -0.139 29.668 29.762 0.076 0.000 1.381 55 H HN 0.407 nan 8.280 nan 0.000 0.581 56 M N 0.797 120.539 119.600 0.237 0.000 2.217 56 M HA 0.026 4.506 4.480 -0.000 0.000 0.354 56 M C 1.555 177.943 176.300 0.147 0.000 1.225 56 M CA 0.107 55.522 55.300 0.191 0.000 1.137 56 M CB 1.216 33.969 32.600 0.254 0.000 1.576 56 M HN -0.048 nan 8.290 nan 0.000 0.461 57 K N 2.246 122.713 120.400 0.111 0.000 2.059 57 K HA -0.259 4.060 4.320 -0.000 0.000 0.212 57 K C 1.737 178.372 176.600 0.059 0.000 1.050 57 K CA 2.064 58.399 56.287 0.080 0.000 0.927 57 K CB -0.304 32.233 32.500 0.063 0.000 0.714 57 K HN 0.663 nan 8.250 nan 0.000 0.447 58 R N 0.925 121.469 120.500 0.073 0.000 2.105 58 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 58 R C 2.234 178.540 176.300 0.011 0.000 1.135 58 R CA 1.970 58.100 56.100 0.051 0.000 0.967 58 R CB -1.248 29.098 30.300 0.076 0.000 0.861 58 R HN 0.289 nan 8.270 nan 0.000 0.442 59 T N -0.135 114.420 114.554 0.001 0.000 2.809 59 T HA 0.035 4.385 4.350 -0.000 0.000 0.260 59 T C 2.184 176.822 174.700 -0.103 0.000 1.039 59 T CA 0.917 62.974 62.100 -0.072 0.000 1.141 59 T CB -0.402 68.399 68.868 -0.112 0.000 0.869 59 T HN 0.181 nan 8.240 nan 0.000 0.437 60 I N 1.787 122.316 120.570 -0.067 0.000 2.118 60 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 60 I C 3.100 179.120 176.117 -0.161 0.000 1.070 60 I CA 1.831 63.054 61.300 -0.128 0.000 1.327 60 I CB -0.604 37.419 38.000 0.038 0.000 1.034 60 I HN 0.325 nan 8.210 nan 0.000 0.405 61 Q N -0.014 119.747 119.800 -0.065 0.000 2.181 61 Q HA -0.187 4.152 4.340 -0.000 0.000 0.205 61 Q C 2.174 178.114 176.000 -0.100 0.000 0.980 61 Q CA 2.054 57.823 55.803 -0.056 0.000 0.862 61 Q CB -0.283 28.441 28.738 -0.024 0.000 0.905 61 Q HN 0.558 nan 8.270 nan 0.000 0.429 62 T N 0.527 115.017 114.554 -0.107 0.000 2.812 62 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 62 T C 1.918 176.524 174.700 -0.156 0.000 1.042 62 T CA 1.050 63.087 62.100 -0.106 0.000 1.140 62 T CB -0.170 68.683 68.868 -0.025 0.000 0.870 62 T HN 0.375 nan 8.240 nan 0.000 0.445 63 A N 1.777 124.449 122.820 -0.246 0.000 1.930 63 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 63 A C 2.282 179.726 177.584 -0.234 0.000 1.175 63 A CA 1.073 52.906 52.037 -0.340 0.000 0.627 63 A CB -0.375 18.165 19.000 -0.767 0.000 0.815 63 A HN 0.320 nan 8.150 nan 0.000 0.443 64 E N 0.133 120.223 120.200 -0.184 0.000 2.097 64 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 64 E C 2.201 178.823 176.600 0.038 0.000 1.000 64 E CA 1.361 57.768 56.400 0.012 0.000 0.804 64 E CB -0.545 29.175 29.700 0.034 0.000 0.740 64 E HN 0.602 nan 8.360 nan 0.000 0.454 65 A N 0.806 123.622 122.820 -0.006 0.000 2.178 65 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 65 A C 2.232 179.851 177.584 0.058 0.000 1.157 65 A CA 0.683 52.756 52.037 0.060 0.000 0.689 65 A CB -0.514 18.464 19.000 -0.036 0.000 0.787 65 A HN 0.159 nan 8.150 nan 0.000 0.465 66 L N -2.069 119.161 121.223 0.013 0.000 2.240 66 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 66 L C 2.251 179.140 176.870 0.031 0.000 1.106 66 L CA 0.793 55.636 54.840 0.006 0.000 0.793 66 L CB -0.421 41.631 42.059 -0.012 0.000 0.927 66 L HN 0.563 nan 8.230 nan 0.000 0.446 67 G N -0.015 108.823 108.800 0.063 0.000 2.498 67 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.229 67 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.229 67 G C 0.548 175.491 174.900 0.072 0.000 1.156 67 G CA 0.235 45.371 45.100 0.061 0.000 0.680 67 G HN 0.255 nan 8.290 nan 0.000 0.512 68 V N 0.835 120.789 119.914 0.066 0.000 3.096 68 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 68 V C -0.892 175.280 176.094 0.130 0.000 1.088 68 V CA -1.060 61.281 62.300 0.069 0.000 1.129 68 V CB 0.570 32.418 31.823 0.041 0.000 1.014 68 V HN 0.525 nan 8.190 nan 0.000 0.486 69 P HA 0.373 nan 4.420 nan 0.000 0.274 69 P C -1.387 175.999 177.300 0.143 0.000 1.231 69 P CA 0.124 63.251 63.100 0.046 0.000 0.790 69 P CB 0.634 32.326 31.700 -0.014 0.000 0.951 70 Y N -2.290 118.056 120.300 0.077 0.000 2.677 70 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 70 Y C -0.736 175.248 175.900 0.140 0.000 1.154 70 Y CA -1.430 56.744 58.100 0.124 0.000 1.070 70 Y CB 1.316 39.842 38.460 0.109 0.000 1.294 70 Y HN 0.403 nan 8.280 nan 0.000 0.475 71 E N 0.663 121.099 120.200 0.393 0.000 2.288 71 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 71 E C -1.659 175.128 176.600 0.311 0.000 0.885 71 E CA -0.963 55.578 56.400 0.236 0.000 0.767 71 E CB 1.931 31.771 29.700 0.234 0.000 1.220 71 E HN 0.759 nan 8.360 nan 0.000 0.427 72 Q N 2.528 122.385 119.800 0.095 0.000 2.293 72 Q HA 0.327 4.667 4.340 -0.000 0.000 0.261 72 Q C -1.497 174.397 176.000 -0.176 0.000 0.960 72 Q CA -0.571 55.229 55.803 -0.005 0.000 0.882 72 Q CB 1.504 30.145 28.738 -0.162 0.000 1.275 72 Q HN 0.392 nan 8.270 nan 0.000 0.445 73 W N 2.263 123.368 121.300 -0.326 0.000 2.532 73 W HA 0.342 5.002 4.660 -0.000 0.000 0.321 73 W C 0.935 177.335 176.519 -0.198 0.000 1.037 73 W CA -0.702 56.474 57.345 -0.281 0.000 1.220 73 W CB 1.292 30.587 29.460 -0.276 0.000 1.361 73 W HN 0.592 nan 8.180 nan 0.000 0.468 74 K N 2.327 122.810 120.400 0.138 0.000 2.103 74 K HA -0.103 4.216 4.320 -0.000 0.000 0.204 74 K C 1.739 178.461 176.600 0.204 0.000 1.052 74 K CA 1.563 58.032 56.287 0.302 0.000 0.945 74 K CB -0.012 32.675 32.500 0.312 0.000 0.722 74 K HN 0.561 nan 8.250 nan 0.000 0.443 75 A N 1.192 124.137 122.820 0.209 0.000 2.178 75 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 75 A C 1.802 179.467 177.584 0.136 0.000 1.157 75 A CA 0.874 53.011 52.037 0.167 0.000 0.689 75 A CB -0.324 18.801 19.000 0.207 0.000 0.787 75 A HN 0.348 nan 8.150 nan 0.000 0.465 76 L N -0.242 121.079 121.223 0.163 0.000 2.592 76 L HA 0.083 4.423 4.340 -0.000 0.000 0.227 76 L C -0.024 176.977 176.870 0.218 0.000 1.127 76 L CA -0.551 54.377 54.840 0.147 0.000 0.884 76 L CB -0.315 41.813 42.059 0.115 0.000 1.065 76 L HN 0.213 nan 8.230 nan 0.000 0.457 77 N N 1.383 120.183 118.700 0.166 0.000 2.441 77 N HA -0.035 4.705 4.740 -0.000 0.000 0.251 77 N C 0.277 175.752 175.510 -0.059 0.000 1.242 77 N CA 0.180 53.284 53.050 0.090 0.000 0.898 77 N CB 0.463 38.986 38.487 0.059 0.000 1.100 77 N HN 0.037 nan 8.380 nan 0.000 0.443 78 E N 1.026 120.966 120.200 -0.433 0.000 2.438 78 E HA 0.037 4.386 4.350 -0.000 0.000 0.261 78 E C 0.029 176.504 176.600 -0.207 0.000 1.103 78 E CA -0.219 55.936 56.400 -0.409 0.000 0.959 78 E CB 0.422 29.722 29.700 -0.667 0.000 0.958 78 E HN 0.470 nan 8.360 nan 0.000 0.447 79 I N 2.586 123.050 120.570 -0.177 0.000 2.775 79 I HA -0.097 4.073 4.170 -0.000 0.000 0.290 79 I C -0.066 175.969 176.117 -0.138 0.000 1.203 79 I CA 0.355 61.546 61.300 -0.182 0.000 1.433 79 I CB 0.403 38.232 38.000 -0.286 0.000 1.354 79 I HN 0.513 nan 8.210 nan 0.000 0.579 80 D N 6.079 126.410 120.400 -0.115 0.000 2.325 80 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 80 D C 0.560 176.835 176.300 -0.042 0.000 1.196 80 D CA 0.019 53.971 54.000 -0.081 0.000 0.866 80 D CB 1.641 42.396 40.800 -0.075 0.000 1.101 80 D HN 0.586 nan 8.370 nan 0.000 0.476 81 A N 3.301 126.115 122.820 -0.010 0.000 2.238 81 A HA 0.446 4.766 4.320 -0.000 0.000 0.208 81 A C 1.506 179.101 177.584 0.017 0.000 1.177 81 A CA 0.841 52.935 52.037 0.095 0.000 0.804 81 A CB -0.683 18.340 19.000 0.038 0.000 0.823 81 A HN 0.892 nan 8.150 nan 0.000 0.482 82 G N -0.795 107.980 108.800 -0.041 0.000 2.583 82 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.292 82 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.292 82 G C 1.204 176.033 174.900 -0.119 0.000 1.203 82 G CA 0.761 45.818 45.100 -0.071 0.000 0.987 82 G HN 0.931 nan 8.290 nan 0.000 0.554 83 V N 0.723 120.540 119.914 -0.162 0.000 2.688 83 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 83 V C 2.705 178.653 176.094 -0.244 0.000 1.084 83 V CA 2.795 64.983 62.300 -0.187 0.000 1.103 83 V CB -0.626 31.071 31.823 -0.211 0.000 0.688 83 V HN 0.847 nan 8.190 nan 0.000 0.480 84 C N 0.368 119.446 119.300 -0.369 0.000 2.613 84 C HA 0.188 4.648 4.460 -0.000 0.000 0.273 84 C C 0.896 175.748 174.990 -0.231 0.000 1.304 84 C CA -0.935 57.855 59.018 -0.379 0.000 1.702 84 C CB -1.532 25.753 27.740 -0.757 0.000 1.792 84 C HN 0.471 nan 8.230 nan 0.000 0.588 85 E N 1.639 121.743 120.200 -0.161 0.000 2.480 85 E HA -0.028 4.322 4.350 -0.000 0.000 0.258 85 E C 0.598 177.140 176.600 -0.096 0.000 0.984 85 E CA 0.769 57.102 56.400 -0.111 0.000 0.930 85 E CB 0.080 29.730 29.700 -0.084 0.000 0.936 85 E HN 0.544 nan 8.360 nan 0.000 0.466 86 E N 0.503 120.648 120.200 -0.093 0.000 3.628 86 E HA -0.234 4.116 4.350 -0.000 0.000 0.309 86 E C -0.056 176.492 176.600 -0.086 0.000 0.839 86 E CA 0.531 56.884 56.400 -0.079 0.000 1.123 86 E CB -0.861 28.804 29.700 -0.057 0.000 1.568 86 E HN 0.514 nan 8.360 nan 0.000 0.440 87 M N 0.757 120.289 119.600 -0.113 0.000 2.359 87 M HA 0.238 4.718 4.480 -0.000 0.000 0.322 87 M C 1.078 177.287 176.300 -0.151 0.000 1.166 87 M CA -0.032 55.207 55.300 -0.101 0.000 1.067 87 M CB 0.989 33.540 32.600 -0.082 0.000 1.523 87 M HN 0.058 nan 8.290 nan 0.000 0.467 88 T N -2.006 112.483 114.554 -0.108 0.000 2.824 88 T HA 0.256 4.606 4.350 -0.000 0.000 0.277 88 T C 0.674 175.282 174.700 -0.154 0.000 0.975 88 T CA -0.429 61.592 62.100 -0.131 0.000 0.966 88 T CB 0.527 69.378 68.868 -0.028 0.000 1.054 88 T HN 0.480 nan 8.240 nan 0.000 0.533 89 Y N 0.287 120.614 120.300 0.046 0.000 2.242 89 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 89 Y C 2.815 178.654 175.900 -0.102 0.000 1.137 89 Y CA 1.132 59.255 58.100 0.040 0.000 1.181 89 Y CB -0.398 38.127 38.460 0.109 0.000 0.989 89 Y HN 0.644 nan 8.280 nan 0.000 0.527 90 E N 0.478 120.713 120.200 0.059 0.000 2.058 90 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 90 E C 1.927 178.499 176.600 -0.047 0.000 0.997 90 E CA 1.399 57.780 56.400 -0.031 0.000 0.801 90 E CB -0.231 29.466 29.700 -0.006 0.000 0.746 90 E HN 0.634 nan 8.360 nan 0.000 0.450 91 E N 0.330 120.542 120.200 0.019 0.000 2.153 91 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 91 E C 2.221 178.917 176.600 0.160 0.000 0.988 91 E CA 0.645 57.120 56.400 0.125 0.000 0.811 91 E CB -0.092 29.683 29.700 0.125 0.000 0.746 91 E HN 0.284 nan 8.360 nan 0.000 0.466 92 I N 0.949 121.564 120.570 0.076 0.000 2.353 92 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 92 I C 2.351 178.498 176.117 0.049 0.000 1.119 92 I CA 1.031 62.420 61.300 0.149 0.000 1.417 92 I CB -0.264 37.843 38.000 0.179 0.000 1.078 92 I HN 0.111 nan 8.210 nan 0.000 0.421 93 Q N 0.468 120.119 119.800 -0.248 0.000 2.124 93 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 93 Q C 2.113 178.004 176.000 -0.182 0.000 0.977 93 Q CA 1.650 57.228 55.803 -0.374 0.000 0.850 93 Q CB -0.113 28.303 28.738 -0.536 0.000 0.901 93 Q HN 0.522 nan 8.270 nan 0.000 0.429 94 E N 0.017 120.089 120.200 -0.213 0.000 2.051 94 E HA -0.161 4.188 4.350 -0.000 0.000 0.189 94 E C 1.661 178.007 176.600 -0.423 0.000 0.979 94 E CA 0.713 56.910 56.400 -0.338 0.000 0.803 94 E CB 0.183 29.593 29.700 -0.483 0.000 0.761 94 E HN 0.474 nan 8.360 nan 0.000 0.451 95 H N -1.819 117.163 119.070 -0.146 0.000 2.544 95 H HA 0.024 4.580 4.556 0.001 0.000 0.269 95 H C 0.008 174.946 175.328 -0.649 0.000 0.970 95 H CA 0.669 56.502 56.048 -0.360 0.000 1.219 95 H CB 0.430 29.965 29.762 -0.378 0.000 1.421 95 H HN 0.209 nan 8.280 nan 0.000 0.555 96 Y N 0.546 120.907 120.300 0.101 0.000 2.512 96 Y HA 0.200 4.750 4.550 -0.000 0.000 0.326 96 Y C -1.832 174.157 175.900 0.149 0.000 1.008 96 Y CA -1.991 56.186 58.100 0.129 0.000 1.139 96 Y CB 1.165 39.717 38.460 0.152 0.000 1.137 96 Y HN 0.030 nan 8.280 nan 0.000 0.630 97 P HA -0.157 nan 4.420 nan 0.000 0.217 97 P C 0.668 178.085 177.300 0.196 0.000 1.150 97 P CA 1.628 64.813 63.100 0.142 0.000 0.832 97 P CB 0.656 32.383 31.700 0.044 0.000 0.787 98 E N -0.144 120.163 120.200 0.179 0.000 2.112 98 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 98 E C 2.027 178.731 176.600 0.173 0.000 0.979 98 E CA 0.806 57.297 56.400 0.152 0.000 0.814 98 E CB -0.218 29.559 29.700 0.129 0.000 0.762 98 E HN 0.240 nan 8.360 nan 0.000 0.460 99 E N 0.365 120.734 120.200 0.281 0.000 2.072 99 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 99 E C 1.561 178.278 176.600 0.196 0.000 0.985 99 E CA 0.700 57.301 56.400 0.335 0.000 0.801 99 E CB -0.267 29.750 29.700 0.527 0.000 0.750 99 E HN 0.176 nan 8.360 nan 0.000 0.452 100 F N 0.984 121.042 119.950 0.181 0.000 2.126 100 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 100 F C 2.103 177.890 175.800 -0.022 0.000 1.096 100 F CA 1.442 59.528 58.000 0.143 0.000 1.255 100 F CB -0.342 38.766 39.000 0.181 0.000 0.997 100 F HN 0.039 nan 8.300 nan 0.000 0.479 101 A N 0.211 123.096 122.820 0.108 0.000 1.902 101 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 101 A C 2.230 179.707 177.584 -0.178 0.000 1.181 101 A CA 1.670 53.701 52.037 -0.010 0.000 0.623 101 A CB -1.142 17.891 19.000 0.054 0.000 0.818 101 A HN 0.463 nan 8.150 nan 0.000 0.443 102 L N -1.160 119.898 121.223 -0.275 0.000 2.191 102 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 102 L C 2.721 179.181 176.870 -0.684 0.000 1.103 102 L CA 1.349 55.943 54.840 -0.409 0.000 0.769 102 L CB -0.419 41.410 42.059 -0.384 0.000 0.908 102 L HN 0.453 nan 8.230 nan 0.000 0.438 103 R N 0.673 120.604 120.500 -0.948 0.000 2.070 103 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 103 R C 1.746 177.842 176.300 -0.339 0.000 1.138 103 R CA 2.188 57.843 56.100 -0.742 0.000 0.936 103 R CB -0.173 29.761 30.300 -0.610 0.000 0.839 103 R HN 0.271 nan 8.270 nan 0.000 0.429 104 D N 0.132 120.339 120.400 -0.322 0.000 2.271 104 D HA -0.221 4.419 4.640 -0.000 0.000 0.207 104 D C 1.789 178.040 176.300 -0.081 0.000 0.983 104 D CA 1.050 54.952 54.000 -0.162 0.000 0.878 104 D CB -0.071 40.637 40.800 -0.153 0.000 0.920 104 D HN 0.389 nan 8.370 nan 0.000 0.479 105 Q N -0.016 119.717 119.800 -0.111 0.000 2.016 105 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 105 Q C -0.136 175.857 176.000 -0.011 0.000 0.978 105 Q CA 1.294 57.063 55.803 -0.056 0.000 0.833 105 Q CB 0.336 29.035 28.738 -0.066 0.000 0.895 105 Q HN 0.121 nan 8.270 nan 0.000 0.427 106 D N -0.382 120.017 120.400 -0.002 0.000 2.364 106 D HA 0.135 4.774 4.640 -0.000 0.000 0.251 106 D C -0.288 176.069 176.300 0.095 0.000 1.282 106 D CA -0.180 53.861 54.000 0.068 0.000 0.927 106 D CB 0.848 41.702 40.800 0.090 0.000 1.267 106 D HN 0.096 nan 8.370 nan 0.000 0.531 107 K N 2.149 122.597 120.400 0.080 0.000 2.362 107 K HA -0.156 4.164 4.320 -0.000 0.000 0.200 107 K C 1.008 177.673 176.600 0.108 0.000 1.046 107 K CA 0.733 57.045 56.287 0.041 0.000 0.952 107 K CB 0.077 32.512 32.500 -0.108 0.000 0.753 107 K HN 0.405 nan 8.250 nan 0.000 0.466 108 Y N 0.994 121.301 120.300 0.011 0.000 2.243 108 Y HA -0.052 4.498 4.550 -0.001 0.000 0.293 108 Y C 1.475 177.436 175.900 0.102 0.000 1.124 108 Y CA 1.446 59.572 58.100 0.043 0.000 1.159 108 Y CB 0.319 38.790 38.460 0.018 0.000 1.008 108 Y HN -0.058 nan 8.280 nan 0.000 0.527 109 R N -1.709 118.820 120.500 0.047 0.000 2.334 109 R HA 0.016 4.356 4.340 -0.000 0.000 0.212 109 R C -0.356 175.931 176.300 -0.022 0.000 0.897 109 R CA -0.237 55.834 56.100 -0.047 0.000 1.056 109 R CB -0.193 30.133 30.300 0.043 0.000 1.046 109 R HN 0.172 nan 8.270 nan 0.000 0.513 110 Y N 2.845 123.100 120.300 -0.075 0.000 2.511 110 Y HA 0.049 4.599 4.550 0.001 0.000 0.332 110 Y C -0.155 175.647 175.900 -0.162 0.000 1.177 110 Y CA -0.202 57.832 58.100 -0.110 0.000 1.422 110 Y CB 0.431 38.809 38.460 -0.137 0.000 1.271 110 Y HN -0.180 nan 8.280 nan 0.000 0.550 111 R N 5.567 125.371 120.500 -1.161 0.000 2.480 111 R HA 0.235 4.575 4.340 -0.000 0.000 0.306 111 R C -1.306 174.375 176.300 -1.031 0.000 0.958 111 R CA -0.984 54.599 56.100 -0.861 0.000 0.861 111 R CB 1.246 31.295 30.300 -0.418 0.000 1.171 111 R HN 0.569 nan 8.270 nan 0.000 0.445 112 Y N 2.359 122.300 120.300 -0.598 0.000 2.357 112 Y HA 0.108 4.657 4.550 -0.001 0.000 0.340 112 Y C -1.641 174.106 175.900 -0.255 0.000 1.260 112 Y CA -1.936 55.975 58.100 -0.315 0.000 1.425 112 Y CB 0.093 38.457 38.460 -0.160 0.000 1.326 112 Y HN 0.369 nan 8.280 nan 0.000 0.580 113 P HA -0.015 nan 4.420 nan 0.000 0.257 113 P C -0.537 176.723 177.300 -0.067 0.000 1.189 113 P CA 0.796 63.864 63.100 -0.054 0.000 0.780 113 P CB 0.070 31.722 31.700 -0.080 0.000 0.772 114 K N 0.590 120.955 120.400 -0.058 0.000 3.230 114 K HA -0.134 4.186 4.320 -0.000 0.000 0.285 114 K C 0.756 177.319 176.600 -0.061 0.000 1.196 114 K CA 0.727 56.981 56.287 -0.056 0.000 0.838 114 K CB -1.751 30.722 32.500 -0.045 0.000 1.262 114 K HN 0.703 nan 8.250 nan 0.000 0.492 115 G N 0.112 108.870 108.800 -0.069 0.000 3.108 115 G HA2 0.573 4.533 3.960 -0.000 0.000 0.268 115 G HA3 0.573 4.533 3.960 -0.000 0.000 0.268 115 G C -1.003 173.831 174.900 -0.110 0.000 1.361 115 G CA -0.698 44.362 45.100 -0.065 0.000 1.047 115 G HN 0.112 nan 8.290 nan 0.000 0.540 116 E N -0.701 119.425 120.200 -0.123 0.000 2.222 116 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 116 E C -0.271 176.196 176.600 -0.222 0.000 0.963 116 E CA -0.575 55.728 56.400 -0.161 0.000 0.837 116 E CB 1.859 31.467 29.700 -0.152 0.000 1.183 116 E HN 0.521 nan 8.360 nan 0.000 0.403 117 S N 0.039 115.602 115.700 -0.228 0.000 2.704 117 S HA 0.241 4.711 4.470 -0.000 0.000 0.305 117 S C 0.436 174.882 174.600 -0.257 0.000 1.107 117 S CA -0.627 57.430 58.200 -0.239 0.000 0.993 117 S CB 0.442 63.504 63.200 -0.231 0.000 1.110 117 S HN 0.541 nan 8.310 nan 0.000 0.534 118 Y N 0.426 120.549 120.300 -0.294 0.000 2.333 118 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 118 Y C 2.634 178.282 175.900 -0.419 0.000 1.144 118 Y CA 1.912 59.849 58.100 -0.272 0.000 1.228 118 Y CB -0.161 38.202 38.460 -0.163 0.000 0.985 118 Y HN 0.911 nan 8.280 nan 0.000 0.542 119 E N 0.105 119.961 120.200 -0.573 0.000 2.072 119 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 119 E C 1.454 177.947 176.600 -0.178 0.000 0.985 119 E CA 1.428 57.537 56.400 -0.485 0.000 0.801 119 E CB 0.026 29.434 29.700 -0.486 0.000 0.750 119 E HN 0.384 nan 8.360 nan 0.000 0.452 120 D N 0.603 120.899 120.400 -0.173 0.000 2.097 120 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 120 D C 1.977 178.226 176.300 -0.084 0.000 0.989 120 D CA 0.661 54.594 54.000 -0.111 0.000 0.827 120 D CB -0.356 40.369 40.800 -0.124 0.000 0.966 120 D HN 0.175 nan 8.370 nan 0.000 0.456 121 L N 0.676 121.833 121.223 -0.110 0.000 2.042 121 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 121 L C 2.238 179.103 176.870 -0.008 0.000 1.076 121 L CA 1.334 56.127 54.840 -0.078 0.000 0.749 121 L CB -0.489 41.482 42.059 -0.146 0.000 0.893 121 L HN -0.103 nan 8.230 nan 0.000 0.432 122 V N -0.603 119.326 119.914 0.026 0.000 2.407 122 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 122 V C 2.566 178.687 176.094 0.045 0.000 1.055 122 V CA 1.769 64.116 62.300 0.078 0.000 1.049 122 V CB -0.584 31.337 31.823 0.162 0.000 0.662 122 V HN 0.603 nan 8.190 nan 0.000 0.455 123 Q N 1.445 121.259 119.800 0.023 0.000 2.050 123 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 123 Q C 2.246 178.256 176.000 0.016 0.000 0.980 123 Q CA 2.148 57.962 55.803 0.017 0.000 0.840 123 Q CB -0.381 28.359 28.738 0.003 0.000 0.898 123 Q HN 0.755 nan 8.270 nan 0.000 0.424 124 R N -0.495 120.011 120.500 0.011 0.000 2.316 124 R HA 0.038 4.378 4.340 -0.000 0.000 0.202 124 R C 1.397 177.720 176.300 0.037 0.000 1.029 124 R CA 0.878 56.992 56.100 0.024 0.000 1.018 124 R CB -0.223 30.088 30.300 0.018 0.000 0.888 124 R HN 0.297 nan 8.270 nan 0.000 0.471 125 L N 0.403 121.640 121.223 0.025 0.000 2.585 125 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 125 L C 1.842 178.703 176.870 -0.014 0.000 1.113 125 L CA 0.229 55.077 54.840 0.014 0.000 0.876 125 L CB -0.035 42.035 42.059 0.020 0.000 1.072 125 L HN 0.273 nan 8.230 nan 0.000 0.468 126 E N 1.143 121.339 120.200 -0.007 0.000 2.033 126 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 126 E C -0.673 175.918 176.600 -0.015 0.000 1.011 126 E CA 1.765 58.148 56.400 -0.029 0.000 0.815 126 E CB -0.826 28.873 29.700 -0.001 0.000 0.755 126 E HN 0.402 nan 8.360 nan 0.000 0.451 127 P HA -0.105 nan 4.420 nan 0.000 0.220 127 P C 1.533 178.898 177.300 0.108 0.000 1.148 127 P CA 1.084 64.242 63.100 0.096 0.000 0.803 127 P CB 0.025 31.809 31.700 0.140 0.000 0.782 128 V N 0.140 120.062 119.914 0.014 0.000 2.427 128 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 128 V C 2.691 178.755 176.094 -0.051 0.000 1.051 128 V CA 1.377 63.550 62.300 -0.211 0.000 1.048 128 V CB -0.922 30.751 31.823 -0.249 0.000 0.666 128 V HN 0.013 nan 8.190 nan 0.000 0.456 129 I N -0.703 119.825 120.570 -0.070 0.000 2.286 129 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 129 I C 2.494 178.569 176.117 -0.071 0.000 1.104 129 I CA 1.561 62.773 61.300 -0.147 0.000 1.397 129 I CB -0.243 37.474 38.000 -0.471 0.000 1.072 129 I HN 0.260 nan 8.210 nan 0.000 0.417 130 M N 0.040 119.622 119.600 -0.029 0.000 2.108 130 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 130 M C 2.238 178.611 176.300 0.121 0.000 1.066 130 M CA 1.786 57.108 55.300 0.037 0.000 1.107 130 M CB -0.415 32.216 32.600 0.051 0.000 1.356 130 M HN 0.101 nan 8.290 nan 0.000 0.406 131 E N 0.818 121.136 120.200 0.197 0.000 2.072 131 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 131 E C 1.749 178.548 176.600 0.330 0.000 0.985 131 E CA 1.035 57.632 56.400 0.328 0.000 0.801 131 E CB -0.271 29.730 29.700 0.501 0.000 0.750 131 E HN 0.248 nan 8.360 nan 0.000 0.452 132 L N 1.010 122.414 121.223 0.301 0.000 2.043 132 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 132 L C 2.160 179.113 176.870 0.138 0.000 1.075 132 L CA 2.016 56.933 54.840 0.129 0.000 0.752 132 L CB -0.654 41.507 42.059 0.170 0.000 0.891 132 L HN 0.164 nan 8.230 nan 0.000 0.432 133 E N 0.017 120.325 120.200 0.181 0.000 2.077 133 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 133 E C 1.723 178.398 176.600 0.124 0.000 0.989 133 E CA 1.169 57.677 56.400 0.179 0.000 0.800 133 E CB -0.101 29.683 29.700 0.140 0.000 0.746 133 E HN 0.558 nan 8.360 nan 0.000 0.452 134 R N 0.010 120.581 120.500 0.119 0.000 2.752 134 R HA 0.163 4.503 4.340 -0.000 0.000 0.279 134 R C -0.061 176.294 176.300 0.093 0.000 1.212 134 R CA -0.103 56.058 56.100 0.101 0.000 1.169 134 R CB 0.212 30.575 30.300 0.106 0.000 1.286 134 R HN -0.027 nan 8.270 nan 0.000 0.564 135 Q N 0.066 119.905 119.800 0.064 0.000 2.496 135 Q HA 0.287 4.627 4.340 -0.000 0.000 0.286 135 Q C -0.219 175.775 176.000 -0.010 0.000 1.103 135 Q CA -0.745 55.072 55.803 0.023 0.000 0.813 135 Q CB 2.098 30.813 28.738 -0.038 0.000 1.444 135 Q HN 0.095 nan 8.270 nan 0.000 0.443 136 E N 0.520 120.704 120.200 -0.026 0.000 3.172 136 E HA 0.203 4.553 4.350 -0.000 0.000 0.339 136 E C -0.219 176.347 176.600 -0.058 0.000 0.677 136 E CA 0.043 56.425 56.400 -0.030 0.000 1.512 136 E CB -0.059 29.633 29.700 -0.013 0.000 2.231 136 E HN 0.425 nan 8.360 nan 0.000 0.534 137 N N 1.228 119.901 118.700 -0.045 0.000 2.422 137 N HA 0.257 4.997 4.740 -0.000 0.000 0.264 137 N C -0.714 174.743 175.510 -0.089 0.000 1.063 137 N CA 0.051 53.084 53.050 -0.030 0.000 0.959 137 N CB 1.654 40.145 38.487 0.007 0.000 1.087 137 N HN -0.060 nan 8.380 nan 0.000 0.483 138 V N 2.221 122.068 119.914 -0.112 0.000 2.888 138 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 138 V C -0.659 175.355 176.094 -0.134 0.000 1.114 138 V CA -0.969 61.177 62.300 -0.256 0.000 0.940 138 V CB 2.387 33.888 31.823 -0.537 0.000 1.021 138 V HN 0.417 nan 8.190 nan 0.000 0.426 139 L N 4.746 125.869 121.223 -0.167 0.000 2.349 139 L HA 0.804 5.144 4.340 -0.000 0.000 0.278 139 L C -0.885 175.941 176.870 -0.073 0.000 0.996 139 L CA -0.102 54.705 54.840 -0.055 0.000 0.825 139 L CB 1.807 43.819 42.059 -0.077 0.000 1.243 139 L HN 0.456 nan 8.230 nan 0.000 0.412 140 V N 6.897 126.795 119.914 -0.028 0.000 2.334 140 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 140 V C 0.178 176.294 176.094 0.035 0.000 1.016 140 V CA -0.361 61.952 62.300 0.021 0.000 0.832 140 V CB 1.167 32.998 31.823 0.013 0.000 0.999 140 V HN 0.619 nan 8.190 nan 0.000 0.439 141 I N 5.901 126.490 120.570 0.032 0.000 2.287 141 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 141 I C 0.672 176.740 176.117 -0.082 0.000 1.069 141 I CA -0.110 61.183 61.300 -0.012 0.000 1.237 141 I CB 0.373 38.355 38.000 -0.029 0.000 1.418 141 I HN 0.868 nan 8.210 nan 0.000 0.481 142 C N 4.166 123.391 119.300 -0.125 0.000 4.212 142 C HA 0.647 5.107 4.460 -0.000 0.000 0.235 142 C C 0.183 174.871 174.990 -0.503 0.000 3.607 142 C CA -0.570 58.285 59.018 -0.272 0.000 1.820 142 C CB 1.496 29.216 27.740 -0.033 0.000 4.340 142 C HN 0.599 nan 8.230 nan 0.000 0.498 143 H N -0.506 118.593 119.070 0.048 0.000 2.864 143 H HA 0.371 4.927 4.556 -0.000 0.000 0.354 143 H C 0.408 175.765 175.328 0.048 0.000 1.208 143 H CA -0.146 55.926 56.048 0.040 0.000 1.191 143 H CB 1.431 31.210 29.762 0.029 0.000 1.889 143 H HN 0.760 nan 8.280 nan 0.000 0.574 144 Q N 0.754 120.662 119.800 0.180 0.000 2.020 144 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 144 Q C 1.891 177.984 176.000 0.155 0.000 0.982 144 Q CA 1.973 57.858 55.803 0.136 0.000 0.838 144 Q CB -0.077 28.733 28.738 0.120 0.000 0.899 144 Q HN 0.720 nan 8.270 nan 0.000 0.423 145 A N -0.264 122.637 122.820 0.135 0.000 1.930 145 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 145 A C 2.193 179.852 177.584 0.126 0.000 1.175 145 A CA 1.365 53.473 52.037 0.118 0.000 0.627 145 A CB -0.580 18.334 19.000 -0.143 0.000 0.815 145 A HN 0.318 nan 8.150 nan 0.000 0.443 146 V N -0.350 119.633 119.914 0.114 0.000 2.307 146 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 146 V C 2.572 178.751 176.094 0.142 0.000 1.045 146 V CA 2.267 64.640 62.300 0.123 0.000 1.024 146 V CB -0.654 31.264 31.823 0.157 0.000 0.651 146 V HN 0.702 nan 8.190 nan 0.000 0.449 147 M N -0.443 119.240 119.600 0.139 0.000 2.108 147 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 147 M C 2.435 178.827 176.300 0.153 0.000 1.066 147 M CA 1.878 57.255 55.300 0.128 0.000 1.107 147 M CB -0.195 32.466 32.600 0.103 0.000 1.356 147 M HN 0.169 nan 8.290 nan 0.000 0.406 148 R N -0.948 119.657 120.500 0.175 0.000 2.096 148 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 148 R C 2.268 178.692 176.300 0.206 0.000 1.127 148 R CA 1.764 57.977 56.100 0.188 0.000 0.968 148 R CB -0.702 29.737 30.300 0.233 0.000 0.861 148 R HN 0.493 nan 8.270 nan 0.000 0.440 149 C N 0.427 119.867 119.300 0.233 0.000 2.453 149 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 149 C C 2.569 177.684 174.990 0.208 0.000 1.262 149 C CA 0.489 59.643 59.018 0.226 0.000 1.718 149 C CB -0.791 27.070 27.740 0.202 0.000 2.031 149 C HN 0.437 nan 8.230 nan 0.000 0.480 150 L N 0.022 121.368 121.223 0.206 0.000 2.056 150 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 150 L C 2.502 179.603 176.870 0.386 0.000 1.078 150 L CA 0.941 55.945 54.840 0.274 0.000 0.749 150 L CB -0.661 41.545 42.059 0.244 0.000 0.901 150 L HN 0.296 nan 8.230 nan 0.000 0.433 151 L N 0.127 121.515 121.223 0.275 0.000 2.093 151 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 151 L C 2.632 179.630 176.870 0.214 0.000 1.085 151 L CA 1.886 56.873 54.840 0.244 0.000 0.755 151 L CB -0.679 41.473 42.059 0.155 0.000 0.904 151 L HN 0.150 nan 8.230 nan 0.000 0.435 152 A N -1.485 121.442 122.820 0.178 0.000 1.902 152 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 152 A C 2.287 179.923 177.584 0.087 0.000 1.181 152 A CA 1.834 53.940 52.037 0.116 0.000 0.623 152 A CB -1.137 17.929 19.000 0.109 0.000 0.818 152 A HN 0.600 nan 8.150 nan 0.000 0.443 153 Y N -0.611 119.686 120.300 -0.005 0.000 2.114 153 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 153 Y C 1.943 177.699 175.900 -0.240 0.000 1.143 153 Y CA 2.187 60.190 58.100 -0.163 0.000 1.135 153 Y CB -0.449 37.833 38.460 -0.297 0.000 0.980 153 Y HN 0.276 nan 8.280 nan 0.000 0.499 154 F N -0.312 119.687 119.950 0.081 0.000 2.206 154 F HA -0.090 4.436 4.527 -0.000 0.000 0.298 154 F C 1.775 177.535 175.800 -0.068 0.000 1.090 154 F CA 1.031 59.025 58.000 -0.011 0.000 1.323 154 F CB -0.369 38.676 39.000 0.075 0.000 1.028 154 F HN -0.020 nan 8.300 nan 0.000 0.492 155 L N -0.184 121.112 121.223 0.121 0.000 2.629 155 L HA 0.071 4.411 4.340 -0.000 0.000 0.230 155 L C -0.254 176.612 176.870 -0.007 0.000 1.151 155 L CA -0.039 54.836 54.840 0.058 0.000 0.924 155 L CB -0.888 41.214 42.059 0.071 0.000 1.137 155 L HN 0.066 nan 8.230 nan 0.000 0.457 156 D N 1.975 122.328 120.400 -0.079 0.000 3.142 156 D HA -0.164 4.476 4.640 -0.000 0.000 0.221 156 D C -0.152 176.110 176.300 -0.063 0.000 1.193 156 D CA 0.859 54.790 54.000 -0.115 0.000 0.900 156 D CB 0.055 40.789 40.800 -0.110 0.000 0.886 156 D HN 0.024 nan 8.370 nan 0.000 0.399 157 K N 0.603 120.973 120.400 -0.049 0.000 2.221 157 K HA 0.634 4.954 4.320 -0.000 0.000 0.243 157 K C 0.480 177.045 176.600 -0.058 0.000 0.968 157 K CA -0.718 55.547 56.287 -0.036 0.000 0.846 157 K CB 1.551 34.048 32.500 -0.006 0.000 1.141 157 K HN 0.306 nan 8.250 nan 0.000 0.434 158 S N -0.925 114.731 115.700 -0.073 0.000 2.669 158 S HA 0.112 4.582 4.470 -0.000 0.000 0.270 158 S C 1.212 175.706 174.600 -0.177 0.000 1.225 158 S CA -0.130 58.002 58.200 -0.113 0.000 0.991 158 S CB 1.003 64.141 63.200 -0.104 0.000 0.987 158 S HN 0.547 nan 8.310 nan 0.000 0.552 159 S N -0.043 115.470 115.700 -0.311 0.000 2.442 159 S HA -0.128 4.341 4.470 -0.000 0.000 0.236 159 S C 0.862 175.205 174.600 -0.427 0.000 1.007 159 S CA 1.019 58.824 58.200 -0.658 0.000 0.965 159 S CB -0.635 61.924 63.200 -1.069 0.000 0.773 159 S HN 0.730 nan 8.310 nan 0.000 0.504 160 D N 1.952 122.223 120.400 -0.215 0.000 2.110 160 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 160 D C 2.084 178.378 176.300 -0.010 0.000 0.975 160 D CA 1.271 55.217 54.000 -0.089 0.000 0.839 160 D CB -0.341 40.408 40.800 -0.085 0.000 0.996 160 D HN 0.615 nan 8.370 nan 0.000 0.464 161 E N 0.630 120.808 120.200 -0.036 0.000 2.072 161 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 161 E C 2.078 178.713 176.600 0.058 0.000 0.985 161 E CA 0.096 56.504 56.400 0.014 0.000 0.801 161 E CB -0.101 29.590 29.700 -0.016 0.000 0.750 161 E HN 0.046 nan 8.360 nan 0.000 0.452 162 L N 2.169 123.386 121.223 -0.009 0.000 1.997 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.227 162 L C -1.041 175.758 176.870 -0.118 0.000 1.087 162 L CA 2.340 57.170 54.840 -0.017 0.000 0.797 162 L CB -1.593 40.469 42.059 0.004 0.000 0.902 162 L HN 0.012 nan 8.230 nan 0.000 0.441 163 P HA -0.123 nan 4.420 nan 0.000 0.234 163 P C 0.106 177.038 177.300 -0.613 0.000 1.162 163 P CA 1.451 64.066 63.100 -0.809 0.000 0.759 163 P CB -0.191 30.955 31.700 -0.923 0.000 0.813 164 Y N -2.417 117.796 120.300 -0.145 0.000 2.641 164 Y HA 0.253 4.803 4.550 -0.001 0.000 0.248 164 Y C 0.899 176.779 175.900 -0.033 0.000 1.170 164 Y CA -0.637 57.419 58.100 -0.074 0.000 1.201 164 Y CB -0.194 38.222 38.460 -0.074 0.000 1.232 164 Y HN -0.198 nan 8.280 nan 0.000 0.537 165 L N 1.739 123.015 121.223 0.089 0.000 2.456 165 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 165 L C 0.715 177.626 176.870 0.069 0.000 1.189 165 L CA -0.042 54.843 54.840 0.076 0.000 0.846 165 L CB 0.611 42.714 42.059 0.073 0.000 1.111 165 L HN 0.120 nan 8.230 nan 0.000 0.475 166 K N 2.916 123.350 120.400 0.056 0.000 2.382 166 K HA 0.134 4.454 4.320 -0.000 0.000 0.286 166 K C -1.049 175.577 176.600 0.044 0.000 1.062 166 K CA -0.241 56.072 56.287 0.043 0.000 1.000 166 K CB 0.151 32.667 32.500 0.027 0.000 0.954 166 K HN 0.608 nan 8.250 nan 0.000 0.470 167 C N 7.945 127.272 119.300 0.046 0.000 3.445 167 C HA 0.327 4.787 4.460 -0.000 0.000 0.213 167 C C -2.218 172.790 174.990 0.031 0.000 1.319 167 C CA -1.449 57.598 59.018 0.048 0.000 1.402 167 C CB -0.136 27.646 27.740 0.070 0.000 1.819 167 C HN 0.788 nan 8.230 nan 0.000 0.491 168 P HA 0.279 nan 4.420 nan 0.000 0.274 168 P C -0.397 176.889 177.300 -0.024 0.000 1.256 168 P CA -0.045 63.047 63.100 -0.013 0.000 0.795 168 P CB 1.160 32.842 31.700 -0.031 0.000 1.038 169 L N 0.463 121.639 121.223 -0.079 0.000 2.453 169 L HA 0.175 4.515 4.340 -0.000 0.000 0.261 169 L C 1.235 178.049 176.870 -0.093 0.000 1.179 169 L CA -0.245 54.495 54.840 -0.166 0.000 0.813 169 L CB -0.625 41.221 42.059 -0.354 0.000 1.110 169 L HN 0.657 nan 8.230 nan 0.000 0.466 170 H N -0.990 117.822 119.070 -0.431 0.000 2.861 170 H HA -0.150 4.406 4.556 0.000 0.000 0.289 170 H C -0.608 174.719 175.328 -0.001 0.000 1.176 170 H CA 0.274 55.993 56.048 -0.548 0.000 1.146 170 H CB -1.441 28.173 29.762 -0.246 0.000 1.330 170 H HN 0.597 nan 8.280 nan 0.000 0.379 171 T N 0.985 115.623 114.554 0.140 0.000 2.879 171 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 171 T C 0.186 174.954 174.700 0.113 0.000 0.993 171 T CA -0.719 61.489 62.100 0.180 0.000 0.975 171 T CB 2.551 71.516 68.868 0.162 0.000 0.981 171 T HN 0.068 nan 8.240 nan 0.000 0.439 172 V N 4.509 124.465 119.914 0.070 0.000 2.427 172 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 172 V C -0.188 175.933 176.094 0.045 0.000 1.034 172 V CA -0.865 61.476 62.300 0.068 0.000 0.893 172 V CB 1.308 33.149 31.823 0.031 0.000 0.982 172 V HN 0.742 nan 8.190 nan 0.000 0.452 173 L N 4.987 126.240 121.223 0.050 0.000 2.280 173 L HA 0.502 4.842 4.340 -0.000 0.000 0.287 173 L C 0.230 177.065 176.870 -0.059 0.000 1.023 173 L CA -0.321 54.521 54.840 0.004 0.000 0.819 173 L CB 1.274 43.337 42.059 0.006 0.000 1.212 173 L HN 0.608 nan 8.230 nan 0.000 0.420 174 K N 5.658 125.988 120.400 -0.117 0.000 2.268 174 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 174 K C -1.057 175.380 176.600 -0.272 0.000 1.080 174 K CA -0.477 55.606 56.287 -0.341 0.000 0.910 174 K CB 0.490 32.801 32.500 -0.315 0.000 1.163 174 K HN 0.555 nan 8.250 nan 0.000 0.465 175 L N 4.054 125.090 121.223 -0.311 0.000 2.264 175 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 175 L C -0.244 176.472 176.870 -0.258 0.000 1.044 175 L CA -0.685 54.011 54.840 -0.240 0.000 0.807 175 L CB 1.733 43.633 42.059 -0.265 0.000 1.192 175 L HN 0.555 nan 8.230 nan 0.000 0.425 176 T N 3.586 118.033 114.554 -0.177 0.000 2.947 176 T HA 0.304 4.654 4.350 -0.000 0.000 0.337 176 T C -2.480 172.140 174.700 -0.133 0.000 1.139 176 T CA -1.397 60.610 62.100 -0.155 0.000 0.992 176 T CB 1.083 69.878 68.868 -0.121 0.000 1.043 176 T HN 0.247 nan 8.240 nan 0.000 0.498 177 P HA 0.190 nan 4.420 nan 0.000 0.266 177 P C -0.213 177.006 177.300 -0.135 0.000 1.215 177 P CA -0.199 62.857 63.100 -0.073 0.000 0.763 177 P CB 0.478 32.193 31.700 0.025 0.000 0.806 178 V N 0.756 120.520 119.914 -0.250 0.000 3.181 178 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 178 V C 1.346 177.258 176.094 -0.303 0.000 1.173 178 V CA -0.383 61.717 62.300 -0.333 0.000 1.052 178 V CB 0.835 32.291 31.823 -0.611 0.000 1.123 178 V HN 0.348 nan 8.190 nan 0.000 0.454 179 A N 0.048 122.734 122.820 -0.224 0.000 1.933 179 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 179 A C 1.752 179.307 177.584 -0.050 0.000 1.175 179 A CA 2.201 54.184 52.037 -0.090 0.000 0.628 179 A CB -0.980 18.018 19.000 -0.004 0.000 0.814 179 A HN 1.469 nan 8.150 nan 0.000 0.444 180 Y N -2.306 117.994 120.300 -0.001 0.000 2.490 180 Y HA 0.460 5.010 4.550 -0.000 0.000 0.281 180 Y C 1.050 176.945 175.900 -0.008 0.000 1.174 180 Y CA -0.153 57.943 58.100 -0.006 0.000 1.295 180 Y CB -0.507 37.949 38.460 -0.006 0.000 1.062 180 Y HN 0.415 nan 8.280 nan 0.000 0.522 181 G N -1.008 107.680 108.800 -0.187 0.000 2.011 181 G HA2 0.076 4.036 3.960 -0.000 0.000 0.054 181 G HA3 0.076 4.036 3.960 -0.000 0.000 0.054 181 G C -1.353 173.438 174.900 -0.181 0.000 0.853 181 G CA -0.313 44.735 45.100 -0.086 0.000 1.135 181 G HN 0.443 nan 8.290 nan 0.000 0.372 182 C N 1.120 120.352 119.300 -0.114 0.000 2.811 182 C HA 0.794 5.254 4.460 -0.000 0.000 0.352 182 C C 0.137 175.111 174.990 -0.026 0.000 1.098 182 C CA -0.538 58.426 59.018 -0.089 0.000 1.295 182 C CB 0.954 28.706 27.740 0.021 0.000 1.758 182 C HN 0.875 nan 8.230 nan 0.000 0.488 183 R N 3.301 123.768 120.500 -0.056 0.000 2.500 183 R HA 0.818 5.158 4.340 -0.000 0.000 0.275 183 R C -1.099 175.195 176.300 -0.009 0.000 1.051 183 R CA -0.247 55.866 56.100 0.022 0.000 1.088 183 R CB 1.289 31.604 30.300 0.025 0.000 1.063 183 R HN 0.654 nan 8.270 nan 0.000 0.511 184 V N 2.270 122.190 119.914 0.010 0.000 2.789 184 V HA 0.401 4.521 4.120 -0.000 0.000 0.311 184 V C -0.786 175.306 176.094 -0.004 0.000 1.073 184 V CA -0.805 61.489 62.300 -0.010 0.000 0.921 184 V CB 1.827 33.655 31.823 0.008 0.000 1.009 184 V HN 0.812 nan 8.190 nan 0.000 0.426 185 E N 1.539 121.729 120.200 -0.018 0.000 2.275 185 E HA 0.578 4.928 4.350 -0.000 0.000 0.270 185 E C -1.405 175.198 176.600 0.005 0.000 0.882 185 E CA -0.317 56.085 56.400 0.003 0.000 0.758 185 E CB 2.152 31.859 29.700 0.011 0.000 1.195 185 E HN 0.686 nan 8.360 nan 0.000 0.419 186 S N 4.338 120.047 115.700 0.016 0.000 2.456 186 S HA 0.553 5.023 4.470 -0.000 0.000 0.316 186 S C -0.967 173.644 174.600 0.018 0.000 1.089 186 S CA -0.575 57.636 58.200 0.019 0.000 1.101 186 S CB 0.276 63.491 63.200 0.025 0.000 0.995 186 S HN 0.424 nan 8.310 nan 0.000 0.468 187 I N 5.746 126.305 120.570 -0.019 0.000 2.420 187 I HA 0.311 4.481 4.170 -0.000 0.000 0.282 187 I C -0.891 175.215 176.117 -0.019 0.000 1.019 187 I CA -0.600 60.650 61.300 -0.084 0.000 1.130 187 I CB 1.143 38.923 38.000 -0.366 0.000 1.262 187 I HN 0.621 nan 8.210 nan 0.000 0.454 188 Y N 7.207 127.469 120.300 -0.062 0.000 2.404 188 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 188 Y C -0.589 175.312 175.900 0.001 0.000 0.995 188 Y CA -0.931 57.163 58.100 -0.010 0.000 1.201 188 Y CB 0.748 39.213 38.460 0.009 0.000 1.151 188 Y HN 0.408 nan 8.280 nan 0.000 0.517 189 L N 7.045 127.990 121.223 -0.464 0.000 2.315 189 L HA 0.231 4.570 4.340 -0.000 0.000 0.278 189 L C -0.115 176.347 176.870 -0.680 0.000 1.088 189 L CA -0.475 54.118 54.840 -0.411 0.000 0.899 189 L CB 0.082 42.054 42.059 -0.146 0.000 1.277 189 L HN 0.647 nan 8.230 nan 0.000 0.431 190 N N 3.118 121.378 118.700 -0.732 0.000 2.406 190 N HA 0.295 5.035 4.740 -0.000 0.000 0.265 190 N C -0.423 175.001 175.510 -0.142 0.000 1.203 190 N CA -0.298 52.465 53.050 -0.479 0.000 0.945 190 N CB 0.674 39.078 38.487 -0.139 0.000 1.165 190 N HN 0.391 nan 8.380 nan 0.000 0.485 191 V N 0.000 119.888 119.914 -0.043 0.000 2.409 191 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 191 V CA 0.000 62.312 62.300 0.020 0.000 1.235 191 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556