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 1p1b_1_B DATA FIRST_RESID 43 DATA SEQUENCE RWETPYMHSL AAAAASRGGR VLEVGFGMAI AASRVQQAPI KEHWIIECND DATA SEQUENCE GVFQRLQNWA LKQPHKVVPL KGLWEEVAPT LPDGHFDGIL YDTYPLSEET DATA SEQUENCE WHTHQFNFIK THAFRLLKPG GILTYCNLTS WGELMKSKYT DITAMFEETQ DATA SEQUENCE VPALLEAGFQ RENICTEVMA LVPPADCRYY AFPQMITPLV TKH 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 43 R HA 0.000 nan 4.340 nan 0.000 0.208 43 R C 0.000 176.260 176.300 -0.067 0.000 0.893 43 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 43 R CB 0.000 30.205 30.300 -0.159 0.000 0.687 44 W N 4.334 125.623 121.300 -0.018 0.000 2.468 44 W HA -0.071 4.675 4.660 0.144 0.000 0.262 44 W C 0.251 176.750 176.519 -0.034 0.000 1.241 44 W CA 1.270 58.600 57.345 -0.025 0.000 1.232 44 W CB 0.179 29.625 29.460 -0.024 0.000 1.124 44 W HN 0.542 nan 8.180 nan 0.000 0.597 45 E N 0.868 120.566 120.200 -0.836 0.000 2.444 45 E HA 0.028 4.481 4.350 0.171 0.000 0.191 45 E C 1.400 177.770 176.600 -0.383 0.000 1.041 45 E CA 0.382 56.310 56.400 -0.786 0.000 0.883 45 E CB -0.785 28.266 29.700 -1.081 0.000 1.024 45 E HN -0.001 nan 8.360 nan 0.000 0.470 46 T N 2.665 117.022 114.554 -0.328 0.000 2.635 46 T HA -0.122 4.331 4.350 0.171 0.000 0.267 46 T C -0.860 173.533 174.700 -0.510 0.000 1.040 46 T CA 2.045 63.891 62.100 -0.423 0.000 1.156 46 T CB -1.066 67.590 68.868 -0.354 0.000 0.863 46 T HN 0.234 nan 8.240 nan 0.000 0.430 47 P HA -0.119 nan 4.420 nan 0.000 0.216 47 P C 1.070 178.350 177.300 -0.032 0.000 1.150 47 P CA 1.121 64.160 63.100 -0.102 0.000 0.843 47 P CB -0.135 31.575 31.700 0.018 0.000 0.787 48 Y N -1.209 118.992 120.300 -0.166 0.000 2.220 48 Y HA -0.128 4.525 4.550 0.172 0.000 0.291 48 Y C 2.196 178.019 175.900 -0.128 0.000 1.129 48 Y CA 1.069 59.095 58.100 -0.124 0.000 1.161 48 Y CB -0.404 37.957 38.460 -0.166 0.000 0.997 48 Y HN -0.223 nan 8.280 nan 0.000 0.522 49 M N -0.012 119.435 119.600 -0.254 0.000 2.202 49 M HA -0.222 4.361 4.480 0.171 0.000 0.262 49 M C 1.766 177.976 176.300 -0.152 0.000 1.063 49 M CA 1.640 56.770 55.300 -0.282 0.000 1.097 49 M CB -1.198 31.244 32.600 -0.263 0.000 1.382 49 M HN 0.428 nan 8.290 nan 0.000 0.413 50 H N -2.181 116.797 119.070 -0.153 0.000 2.470 50 H HA -0.014 4.646 4.556 0.174 0.000 0.289 50 H C 2.264 177.518 175.328 -0.123 0.000 1.033 50 H CA 1.043 57.026 56.048 -0.108 0.000 1.331 50 H CB 0.253 29.980 29.762 -0.057 0.000 1.414 50 H HN 0.401 nan 8.280 nan 0.000 0.545 51 S N 0.729 116.402 115.700 -0.045 0.000 2.371 51 S HA -0.090 4.482 4.470 0.171 0.000 0.224 51 S C 2.046 176.553 174.600 -0.154 0.000 1.029 51 S CA 0.586 58.734 58.200 -0.086 0.000 0.978 51 S CB -0.197 62.954 63.200 -0.081 0.000 0.833 51 S HN 0.310 nan 8.310 nan 0.000 0.466 52 L N 1.215 122.264 121.223 -0.289 0.000 2.056 52 L HA 0.025 4.467 4.340 0.171 0.000 0.207 52 L C 3.129 179.926 176.870 -0.122 0.000 1.078 52 L CA 1.167 55.860 54.840 -0.244 0.000 0.749 52 L CB -0.801 41.049 42.059 -0.349 0.000 0.901 52 L HN 0.446 nan 8.230 nan 0.000 0.433 53 A N 0.248 123.011 122.820 -0.094 0.000 1.877 53 A HA -0.149 4.273 4.320 0.171 0.000 0.216 53 A C 2.568 180.121 177.584 -0.052 0.000 1.186 53 A CA 1.719 53.727 52.037 -0.048 0.000 0.620 53 A CB -0.798 18.195 19.000 -0.011 0.000 0.822 53 A HN 0.372 nan 8.150 nan 0.000 0.443 54 A N -0.131 122.659 122.820 -0.049 0.000 1.908 54 A HA 0.115 4.537 4.320 0.171 0.000 0.218 54 A C 2.504 180.062 177.584 -0.044 0.000 1.181 54 A CA 2.269 54.277 52.037 -0.048 0.000 0.627 54 A CB -1.028 17.950 19.000 -0.037 0.000 0.818 54 A HN 1.073 nan 8.150 nan 0.000 0.445 55 A N -0.201 122.591 122.820 -0.046 0.000 1.877 55 A HA 0.170 4.593 4.320 0.171 0.000 0.216 55 A C 2.485 180.055 177.584 -0.024 0.000 1.186 55 A CA 2.065 54.081 52.037 -0.035 0.000 0.620 55 A CB -1.013 17.962 19.000 -0.041 0.000 0.822 55 A HN 1.118 nan 8.150 nan 0.000 0.443 56 A N -0.730 122.076 122.820 -0.025 0.000 2.067 56 A HA 0.296 4.719 4.320 0.171 0.000 0.219 56 A C 2.125 179.695 177.584 -0.023 0.000 1.158 56 A CA 1.698 53.730 52.037 -0.008 0.000 0.661 56 A CB -0.544 18.456 19.000 -0.000 0.000 0.801 56 A HN 1.075 nan 8.150 nan 0.000 0.452 57 A N -0.034 122.757 122.820 -0.047 0.000 2.308 57 A HA 0.272 4.694 4.320 0.171 0.000 0.217 57 A C 1.953 179.504 177.584 -0.055 0.000 1.216 57 A CA 0.957 52.953 52.037 -0.069 0.000 0.864 57 A CB -0.632 18.308 19.000 -0.100 0.000 0.902 57 A HN 0.846 nan 8.150 nan 0.000 0.499 58 S N 0.341 116.018 115.700 -0.038 0.000 2.528 58 S HA -0.118 4.455 4.470 0.171 0.000 0.244 58 S C 1.353 175.936 174.600 -0.027 0.000 0.982 58 S CA 0.964 59.146 58.200 -0.031 0.000 0.953 58 S CB -0.271 62.916 63.200 -0.022 0.000 0.754 58 S HN 0.600 nan 8.310 nan 0.000 0.529 59 R N 0.598 121.080 120.500 -0.029 0.000 2.509 59 R HA 0.361 4.804 4.340 0.171 0.000 0.297 59 R C 1.446 177.723 176.300 -0.038 0.000 0.951 59 R CA 0.291 56.374 56.100 -0.027 0.000 1.103 59 R CB -0.423 29.866 30.300 -0.017 0.000 1.283 59 R HN 0.454 nan 8.270 nan 0.000 0.534 60 G N 1.183 109.952 108.800 -0.053 0.000 2.578 60 G HA2 -0.207 3.855 3.960 0.171 0.000 0.275 60 G HA3 -0.207 3.855 3.960 0.171 0.000 0.275 60 G C 0.557 175.422 174.900 -0.058 0.000 1.271 60 G CA 0.387 45.444 45.100 -0.072 0.000 0.941 60 G HN 0.664 nan 8.290 nan 0.000 0.564 61 G N -0.680 108.085 108.800 -0.058 0.000 2.527 61 G HA2 -0.026 4.037 3.960 0.171 0.000 0.268 61 G HA3 -0.026 4.037 3.960 0.171 0.000 0.268 61 G C 0.344 175.226 174.900 -0.029 0.000 1.175 61 G CA 1.344 46.414 45.100 -0.050 0.000 0.962 61 G HN 1.639 nan 8.290 nan 0.000 0.560 62 R N -0.515 119.956 120.500 -0.049 0.000 2.254 62 R HA 0.583 5.025 4.340 0.171 0.000 0.318 62 R C -0.573 175.801 176.300 0.125 0.000 1.031 62 R CA -0.437 55.660 56.100 -0.005 0.000 0.905 62 R CB 1.164 31.302 30.300 -0.271 0.000 1.050 62 R HN 0.503 nan 8.270 nan 0.000 0.456 63 V N 6.309 126.355 119.914 0.220 0.000 2.448 63 V HA 0.319 4.541 4.120 0.171 0.000 0.295 63 V C -0.774 175.501 176.094 0.302 0.000 1.025 63 V CA -0.897 61.529 62.300 0.211 0.000 0.859 63 V CB 1.619 33.469 31.823 0.046 0.000 0.988 63 V HN 0.616 nan 8.190 nan 0.000 0.431 64 L N 4.826 126.082 121.223 0.054 0.000 2.272 64 L HA 0.615 5.057 4.340 0.171 0.000 0.289 64 L C -0.141 176.730 176.870 0.002 0.000 1.032 64 L CA 0.342 55.082 54.840 -0.167 0.000 0.810 64 L CB 1.242 42.688 42.059 -1.021 0.000 1.205 64 L HN 0.819 nan 8.230 nan 0.000 0.422 65 E N 4.096 124.362 120.200 0.110 0.000 2.176 65 E HA 0.463 4.916 4.350 0.171 0.000 0.267 65 E C -1.689 174.892 176.600 -0.032 0.000 0.893 65 E CA -0.832 55.608 56.400 0.067 0.000 0.761 65 E CB 1.779 31.602 29.700 0.205 0.000 1.133 65 E HN 0.487 nan 8.360 nan 0.000 0.409 66 V N 4.322 124.132 119.914 -0.174 0.000 2.348 66 V HA 0.613 4.836 4.120 0.171 0.000 0.270 66 V C 0.340 176.254 176.094 -0.301 0.000 1.037 66 V CA 0.434 62.568 62.300 -0.276 0.000 0.872 66 V CB 0.621 32.096 31.823 -0.580 0.000 1.002 66 V HN 0.932 nan 8.190 nan 0.000 0.464 67 G N 4.135 112.835 108.800 -0.167 0.000 3.409 67 G HA2 -0.215 3.848 3.960 0.171 0.000 0.686 67 G HA3 -0.215 3.848 3.960 0.171 0.000 0.686 67 G C -0.289 174.563 174.900 -0.080 0.000 1.017 67 G CA 0.045 45.045 45.100 -0.167 0.000 0.854 67 G HN 0.701 nan 8.290 nan 0.000 0.508 68 F N 2.963 122.791 119.950 -0.203 0.000 2.179 68 F HA 0.320 4.951 4.527 0.173 0.000 0.292 68 F C 2.290 177.937 175.800 -0.254 0.000 1.089 68 F CA 2.297 60.145 58.000 -0.253 0.000 1.295 68 F CB -0.001 38.845 39.000 -0.257 0.000 1.041 68 F HN 1.702 nan 8.300 nan 0.000 0.487 69 G N 1.050 109.701 108.800 -0.248 0.000 2.591 69 G HA2 -0.361 3.701 3.960 0.171 0.000 0.298 69 G HA3 -0.361 3.701 3.960 0.171 0.000 0.298 69 G C 0.462 175.060 174.900 -0.505 0.000 1.195 69 G CA 0.429 45.339 45.100 -0.317 0.000 0.989 69 G HN 0.216 nan 8.290 nan 0.000 0.551 70 M N 1.696 120.999 119.600 -0.497 0.000 2.453 70 M HA 0.492 5.075 4.480 0.171 0.000 0.239 70 M C 1.922 177.822 176.300 -0.666 0.000 1.151 70 M CA 0.729 55.743 55.300 -0.477 0.000 0.989 70 M CB -0.834 31.602 32.600 -0.274 0.000 1.548 70 M HN 2.155 nan 8.290 nan 0.000 0.479 71 A N 0.161 122.331 122.820 -1.083 0.000 2.829 71 A HA -0.213 4.210 4.320 0.171 0.000 0.267 71 A C 1.366 178.683 177.584 -0.446 0.000 1.370 71 A CA 0.930 52.319 52.037 -1.081 0.000 0.900 71 A CB -2.092 16.113 19.000 -1.326 0.000 1.044 71 A HN 0.433 nan 8.150 nan 0.000 0.691 72 I N -1.166 119.214 120.570 -0.317 0.000 2.142 72 I HA -0.264 4.008 4.170 0.171 0.000 0.240 72 I C 2.860 178.970 176.117 -0.012 0.000 1.078 72 I CA 2.131 63.351 61.300 -0.132 0.000 1.343 72 I CB -1.724 36.167 38.000 -0.182 0.000 1.046 72 I HN 0.616 nan 8.210 nan 0.000 0.405 73 A N 0.856 123.625 122.820 -0.085 0.000 1.872 73 A HA 0.040 4.463 4.320 0.171 0.000 0.214 73 A C 2.554 180.165 177.584 0.046 0.000 1.187 73 A CA 1.526 53.559 52.037 -0.007 0.000 0.614 73 A CB -0.831 18.117 19.000 -0.086 0.000 0.826 73 A HN 0.394 nan 8.150 nan 0.000 0.442 74 A N -0.466 122.352 122.820 -0.004 0.000 2.024 74 A HA -0.088 4.334 4.320 0.171 0.000 0.220 74 A C 2.348 180.183 177.584 0.418 0.000 1.164 74 A CA 2.121 54.284 52.037 0.211 0.000 0.643 74 A CB -0.660 18.287 19.000 -0.090 0.000 0.806 74 A HN 0.436 nan 8.150 nan 0.000 0.451 75 S N -1.125 114.735 115.700 0.265 0.000 2.395 75 S HA -0.054 4.519 4.470 0.171 0.000 0.225 75 S C 2.058 176.778 174.600 0.200 0.000 1.027 75 S CA 1.216 59.645 58.200 0.382 0.000 0.965 75 S CB -0.183 63.184 63.200 0.279 0.000 0.812 75 S HN 0.668 nan 8.310 nan 0.000 0.482 76 R N 1.815 122.361 120.500 0.077 0.000 2.090 76 R HA 0.063 4.505 4.340 0.171 0.000 0.228 76 R C 1.868 178.157 176.300 -0.018 0.000 1.110 76 R CA 1.250 57.301 56.100 -0.082 0.000 0.973 76 R CB -1.090 29.092 30.300 -0.196 0.000 0.869 76 R HN 0.216 nan 8.270 nan 0.000 0.440 77 V N 1.007 120.940 119.914 0.031 0.000 2.287 77 V HA -0.256 3.966 4.120 0.171 0.000 0.248 77 V C 2.282 178.347 176.094 -0.048 0.000 1.053 77 V CA 1.955 64.222 62.300 -0.055 0.000 1.027 77 V CB -0.548 31.189 31.823 -0.143 0.000 0.646 77 V HN 0.393 nan 8.190 nan 0.000 0.447 78 Q N 0.367 120.246 119.800 0.132 0.000 2.297 78 Q HA -0.195 4.247 4.340 0.171 0.000 0.208 78 Q C 1.929 178.047 176.000 0.196 0.000 0.981 78 Q CA 1.371 57.309 55.803 0.226 0.000 0.876 78 Q CB -0.288 28.651 28.738 0.336 0.000 0.921 78 Q HN 0.926 nan 8.270 nan 0.000 0.446 79 Q N -0.907 118.952 119.800 0.098 0.000 2.296 79 Q HA 0.554 4.996 4.340 0.171 0.000 0.273 79 Q C -0.385 175.629 176.000 0.023 0.000 0.900 79 Q CA -0.290 55.558 55.803 0.075 0.000 0.993 79 Q CB 0.431 29.184 28.738 0.025 0.000 1.132 79 Q HN -0.000 nan 8.270 nan 0.000 0.439 80 A N 1.272 124.078 122.820 -0.024 0.000 2.423 80 A HA 0.639 5.061 4.320 0.171 0.000 0.304 80 A C -2.574 174.910 177.584 -0.167 0.000 1.104 80 A CA -2.057 49.930 52.037 -0.084 0.000 0.757 80 A CB 1.162 20.094 19.000 -0.112 0.000 1.313 80 A HN 0.115 nan 8.150 nan 0.000 0.423 81 P HA 0.135 nan 4.420 nan 0.000 0.246 81 P C -0.344 176.825 177.300 -0.219 0.000 1.675 81 P CA 0.221 63.253 63.100 -0.113 0.000 0.908 81 P CB -0.662 31.011 31.700 -0.045 0.000 1.890 82 I N 0.252 120.542 120.570 -0.467 0.000 2.764 82 I HA 0.097 4.369 4.170 0.171 0.000 0.294 82 I C 1.661 177.584 176.117 -0.324 0.000 1.045 82 I CA 0.093 61.155 61.300 -0.397 0.000 1.340 82 I CB 0.754 38.508 38.000 -0.410 0.000 1.436 82 I HN -0.083 nan 8.210 nan 0.000 0.567 83 K N 2.393 122.732 120.400 -0.101 0.000 2.167 83 K HA 0.215 4.638 4.320 0.171 0.000 0.214 83 K C -0.223 176.449 176.600 0.121 0.000 1.024 83 K CA 0.511 56.814 56.287 0.026 0.000 0.951 83 K CB 0.262 32.775 32.500 0.020 0.000 0.907 83 K HN 0.603 nan 8.250 nan 0.000 0.459 84 E N -0.406 119.895 120.200 0.168 0.000 2.256 84 E HA 0.185 4.638 4.350 0.171 0.000 0.267 84 E C -1.361 175.507 176.600 0.447 0.000 0.892 84 E CA -0.442 56.156 56.400 0.330 0.000 0.775 84 E CB 2.286 32.270 29.700 0.473 0.000 1.207 84 E HN 0.248 nan 8.360 nan 0.000 0.420 85 H N 2.205 121.507 119.070 0.388 0.000 2.786 85 H HA 0.192 4.850 4.556 0.170 0.000 0.284 85 H C -1.331 174.285 175.328 0.480 0.000 1.104 85 H CA -0.966 55.318 56.048 0.393 0.000 1.339 85 H CB 0.500 30.445 29.762 0.305 0.000 1.427 85 H HN 0.384 nan 8.280 nan 0.000 0.497 86 W N 6.341 127.863 121.300 0.370 0.000 2.331 86 W HA 0.267 5.028 4.660 0.169 0.000 0.306 86 W C -0.316 176.281 176.519 0.131 0.000 1.162 86 W CA -0.888 56.608 57.345 0.251 0.000 1.232 86 W CB 0.152 29.847 29.460 0.392 0.000 1.235 86 W HN 0.448 nan 8.180 nan 0.000 0.479 87 I N 4.202 124.887 120.570 0.192 0.000 2.466 87 I HA 0.559 4.831 4.170 0.171 0.000 0.289 87 I C -1.033 175.142 176.117 0.097 0.000 1.026 87 I CA -1.182 60.167 61.300 0.081 0.000 1.078 87 I CB 0.857 38.810 38.000 -0.078 0.000 1.249 87 I HN 0.285 nan 8.210 nan 0.000 0.429 88 I N 5.882 126.513 120.570 0.101 0.000 2.440 88 I HA 0.597 4.869 4.170 0.171 0.000 0.294 88 I C -0.285 175.888 176.117 0.093 0.000 0.995 88 I CA -0.304 61.066 61.300 0.116 0.000 1.306 88 I CB 1.419 39.486 38.000 0.112 0.000 1.407 88 I HN 0.660 nan 8.210 nan 0.000 0.501 89 E N 3.931 124.214 120.200 0.138 0.000 2.335 89 E HA 0.296 4.748 4.350 0.171 0.000 0.280 89 E C -0.331 176.304 176.600 0.058 0.000 0.918 89 E CA -0.777 55.701 56.400 0.130 0.000 0.765 89 E CB 1.419 31.269 29.700 0.250 0.000 1.218 89 E HN 0.697 nan 8.360 nan 0.000 0.425 90 C N 3.036 122.331 119.300 -0.009 0.000 2.791 90 C HA 0.431 4.993 4.460 0.171 0.000 0.288 90 C C 0.873 175.838 174.990 -0.041 0.000 1.271 90 C CA -0.416 58.562 59.018 -0.067 0.000 1.726 90 C CB -0.738 26.946 27.740 -0.093 0.000 2.145 90 C HN 0.687 nan 8.230 nan 0.000 0.572 91 N N 2.147 120.854 118.700 0.011 0.000 2.475 91 N HA 0.024 4.866 4.740 0.171 0.000 0.267 91 N C -0.262 175.299 175.510 0.086 0.000 1.169 91 N CA 0.322 53.395 53.050 0.038 0.000 0.947 91 N CB 0.820 39.338 38.487 0.051 0.000 1.061 91 N HN 0.380 nan 8.380 nan 0.000 0.466 92 D N 2.960 123.394 120.400 0.056 0.000 2.117 92 D HA -0.091 4.652 4.640 0.171 0.000 0.197 92 D C 1.820 178.189 176.300 0.114 0.000 0.987 92 D CA 1.347 55.397 54.000 0.082 0.000 0.829 92 D CB -0.171 40.652 40.800 0.037 0.000 0.961 92 D HN 0.751 nan 8.370 nan 0.000 0.460 93 G N 0.465 109.313 108.800 0.080 0.000 2.421 93 G HA2 -0.200 3.862 3.960 0.171 0.000 0.216 93 G HA3 -0.200 3.862 3.960 0.171 0.000 0.216 93 G C 1.712 176.661 174.900 0.083 0.000 1.171 93 G CA 0.682 45.825 45.100 0.070 0.000 0.775 93 G HN 0.241 nan 8.290 nan 0.000 0.543 94 V N 0.047 120.022 119.914 0.101 0.000 2.548 94 V HA 0.002 4.224 4.120 0.171 0.000 0.249 94 V C 2.263 178.418 176.094 0.102 0.000 1.055 94 V CA 1.213 63.585 62.300 0.121 0.000 1.065 94 V CB -0.554 31.347 31.823 0.130 0.000 0.681 94 V HN 0.356 nan 8.190 nan 0.000 0.462 95 F N 0.785 120.727 119.950 -0.013 0.000 2.293 95 F HA -0.190 4.439 4.527 0.169 0.000 0.300 95 F C 2.482 178.240 175.800 -0.070 0.000 1.086 95 F CA 1.997 59.958 58.000 -0.065 0.000 1.375 95 F CB 0.034 39.001 39.000 -0.056 0.000 1.045 95 F HN 0.153 nan 8.300 nan 0.000 0.516 96 Q N 0.004 119.803 119.800 -0.002 0.000 2.137 96 Q HA -0.135 4.307 4.340 0.171 0.000 0.198 96 Q C 2.384 178.321 176.000 -0.106 0.000 0.960 96 Q CA 0.948 56.721 55.803 -0.049 0.000 0.847 96 Q CB -0.138 28.620 28.738 0.034 0.000 0.915 96 Q HN 0.318 nan 8.270 nan 0.000 0.448 97 R N 0.141 120.612 120.500 -0.047 0.000 2.096 97 R HA -0.159 4.283 4.340 0.171 0.000 0.235 97 R C 2.394 178.644 176.300 -0.083 0.000 1.127 97 R CA 1.260 57.370 56.100 0.017 0.000 0.968 97 R CB -0.395 29.977 30.300 0.120 0.000 0.861 97 R HN 0.299 nan 8.270 nan 0.000 0.440 98 L N 1.417 122.405 121.223 -0.392 0.000 1.994 98 L HA -0.201 4.242 4.340 0.171 0.000 0.208 98 L C 2.098 178.662 176.870 -0.511 0.000 1.071 98 L CA 1.798 56.105 54.840 -0.888 0.000 0.745 98 L CB -0.718 40.662 42.059 -1.132 0.000 0.892 98 L HN 0.120 nan 8.230 nan 0.000 0.431 99 Q N -0.367 119.098 119.800 -0.558 0.000 2.096 99 Q HA -0.251 4.192 4.340 0.171 0.000 0.208 99 Q C 2.099 177.991 176.000 -0.180 0.000 0.993 99 Q CA 2.204 57.776 55.803 -0.384 0.000 0.862 99 Q CB -0.274 28.265 28.738 -0.331 0.000 0.915 99 Q HN 0.679 nan 8.270 nan 0.000 0.416 100 N N -0.678 117.960 118.700 -0.104 0.000 2.171 100 N HA -0.166 4.677 4.740 0.171 0.000 0.184 100 N C 1.437 176.959 175.510 0.019 0.000 1.021 100 N CA 1.055 54.087 53.050 -0.030 0.000 0.854 100 N CB -0.292 38.200 38.487 0.009 0.000 0.994 100 N HN 0.339 nan 8.380 nan 0.000 0.426 101 W N 2.529 123.751 121.300 -0.131 0.000 2.335 101 W HA -0.157 4.608 4.660 0.176 0.000 0.311 101 W C 2.465 178.926 176.519 -0.097 0.000 1.213 101 W CA 2.254 59.558 57.345 -0.068 0.000 1.274 101 W CB -0.448 29.011 29.460 -0.003 0.000 1.148 101 W HN 0.046 nan 8.180 nan 0.000 0.498 102 A N -0.086 122.707 122.820 -0.044 0.000 1.986 102 A HA -0.218 4.205 4.320 0.171 0.000 0.220 102 A C 1.812 179.236 177.584 -0.267 0.000 1.171 102 A CA 1.796 53.697 52.037 -0.226 0.000 0.640 102 A CB -1.005 17.912 19.000 -0.138 0.000 0.811 102 A HN 0.318 nan 8.150 nan 0.000 0.451 103 L N -0.368 120.740 121.223 -0.192 0.000 2.549 103 L HA -0.059 4.384 4.340 0.171 0.000 0.229 103 L C 1.985 178.746 176.870 -0.182 0.000 1.158 103 L CA 2.084 56.830 54.840 -0.158 0.000 0.842 103 L CB -0.618 41.377 42.059 -0.107 0.000 0.952 103 L HN 0.738 nan 8.230 nan 0.000 0.452 104 K N -2.815 117.426 120.400 -0.265 0.000 2.469 104 K HA 0.188 4.610 4.320 0.171 0.000 0.204 104 K C 0.127 176.527 176.600 -0.333 0.000 1.047 104 K CA -0.417 55.721 56.287 -0.248 0.000 1.072 104 K CB 0.597 32.982 32.500 -0.192 0.000 0.863 104 K HN -0.021 nan 8.250 nan 0.000 0.530 105 Q N 2.146 121.676 119.800 -0.451 0.000 2.299 105 Q HA 0.166 4.608 4.340 0.171 0.000 0.246 105 Q C -1.640 174.196 176.000 -0.274 0.000 0.935 105 Q CA -2.231 53.299 55.803 -0.456 0.000 0.887 105 Q CB 0.979 29.340 28.738 -0.629 0.000 1.223 105 Q HN 0.054 nan 8.270 nan 0.000 0.439 106 P HA -0.033 nan 4.420 nan 0.000 0.236 106 P C -0.684 176.293 177.300 -0.537 0.000 1.177 106 P CA 0.808 63.683 63.100 -0.376 0.000 0.773 106 P CB 0.440 31.889 31.700 -0.419 0.000 0.878 107 H N -0.612 118.432 119.070 -0.044 0.000 2.744 107 H HA 0.320 4.978 4.556 0.170 0.000 0.339 107 H C -0.143 175.202 175.328 0.029 0.000 1.004 107 H CA -1.042 55.011 56.048 0.009 0.000 1.257 107 H CB 1.375 31.161 29.762 0.041 0.000 1.552 107 H HN -0.245 nan 8.280 nan 0.000 0.522 108 K N 2.621 123.100 120.400 0.132 0.000 2.359 108 K HA -0.059 4.363 4.320 0.171 0.000 0.256 108 K C -1.008 175.668 176.600 0.127 0.000 1.194 108 K CA 0.178 56.517 56.287 0.088 0.000 1.234 108 K CB -0.337 32.221 32.500 0.097 0.000 0.776 108 K HN 0.324 nan 8.250 nan 0.000 0.504 109 V N 5.555 125.494 119.914 0.042 0.000 2.481 109 V HA 0.243 4.466 4.120 0.171 0.000 0.286 109 V C -0.238 175.820 176.094 -0.059 0.000 1.042 109 V CA -0.805 61.524 62.300 0.048 0.000 0.928 109 V CB 1.734 33.543 31.823 -0.023 0.000 0.986 109 V HN 0.532 nan 8.190 nan 0.000 0.462 110 V N 7.046 126.895 119.914 -0.109 0.000 2.276 110 V HA 0.300 4.523 4.120 0.171 0.000 0.268 110 V C -2.452 173.528 176.094 -0.190 0.000 1.032 110 V CA -1.761 60.354 62.300 -0.307 0.000 0.810 110 V CB 1.184 32.478 31.823 -0.882 0.000 1.060 110 V HN 0.756 nan 8.190 nan 0.000 0.446 111 P HA 0.287 nan 4.420 nan 0.000 0.271 111 P C -0.865 176.528 177.300 0.155 0.000 1.220 111 P CA -0.207 62.877 63.100 -0.027 0.000 0.768 111 P CB 0.750 32.315 31.700 -0.225 0.000 0.848 112 L N 3.491 124.870 121.223 0.261 0.000 2.388 112 L HA 0.371 4.813 4.340 0.171 0.000 0.267 112 L C 0.359 177.305 176.870 0.127 0.000 0.995 112 L CA -0.670 54.277 54.840 0.177 0.000 0.864 112 L CB 1.163 43.314 42.059 0.153 0.000 1.216 112 L HN 0.227 nan 8.230 nan 0.000 0.430 113 K N 2.450 122.706 120.400 -0.240 0.000 2.298 113 K HA 0.719 5.142 4.320 0.171 0.000 0.280 113 K C 0.313 176.705 176.600 -0.346 0.000 1.032 113 K CA 0.604 56.424 56.287 -0.779 0.000 0.958 113 K CB 0.740 32.285 32.500 -1.593 0.000 0.978 113 K HN 0.730 nan 8.250 nan 0.000 0.472 114 G N 1.952 110.597 108.800 -0.257 0.000 2.354 114 G HA2 -0.017 4.046 3.960 0.171 0.000 0.582 114 G HA3 -0.017 4.046 3.960 0.171 0.000 0.582 114 G C -1.428 173.418 174.900 -0.090 0.000 1.316 114 G CA -0.898 44.111 45.100 -0.152 0.000 0.995 114 G HN 0.566 nan 8.290 nan 0.000 0.573 115 L N 1.421 122.582 121.223 -0.103 0.000 2.371 115 L HA 0.258 4.700 4.340 0.171 0.000 0.272 115 L C 2.173 179.003 176.870 -0.067 0.000 1.124 115 L CA -0.631 54.124 54.840 -0.141 0.000 0.816 115 L CB 0.851 42.764 42.059 -0.244 0.000 1.129 115 L HN 0.896 nan 8.230 nan 0.000 0.448 116 W N 1.629 122.916 121.300 -0.020 0.000 2.387 116 W HA -0.161 4.599 4.660 0.166 0.000 0.272 116 W C 0.878 177.429 176.519 0.054 0.000 1.224 116 W CA 0.550 57.906 57.345 0.019 0.000 1.210 116 W CB -0.346 29.136 29.460 0.037 0.000 1.125 116 W HN 0.642 nan 8.180 nan 0.000 0.572 117 E N 1.261 121.140 120.200 -0.536 0.000 2.153 117 E HA -0.222 4.230 4.350 0.171 0.000 0.194 117 E C 2.218 178.774 176.600 -0.073 0.000 0.988 117 E CA 2.478 58.562 56.400 -0.527 0.000 0.811 117 E CB -0.289 28.987 29.700 -0.707 0.000 0.746 117 E HN 0.622 nan 8.360 nan 0.000 0.466 118 E N -0.407 119.756 120.200 -0.063 0.000 2.244 118 E HA 0.017 4.470 4.350 0.171 0.000 0.196 118 E C 2.011 178.637 176.600 0.042 0.000 0.939 118 E CA 0.465 56.863 56.400 -0.005 0.000 0.884 118 E CB 0.008 29.682 29.700 -0.043 0.000 0.850 118 E HN 0.063 nan 8.360 nan 0.000 0.481 119 V N 2.324 122.272 119.914 0.057 0.000 2.283 119 V HA -0.170 4.053 4.120 0.171 0.000 0.243 119 V C 2.683 178.844 176.094 0.111 0.000 1.039 119 V CA 1.856 64.208 62.300 0.087 0.000 1.016 119 V CB -0.703 31.181 31.823 0.101 0.000 0.650 119 V HN 0.390 nan 8.190 nan 0.000 0.449 120 A N 0.897 123.772 122.820 0.092 0.000 1.927 120 A HA -0.181 4.242 4.320 0.171 0.000 0.220 120 A C 0.448 178.019 177.584 -0.022 0.000 1.185 120 A CA 2.362 54.356 52.037 -0.072 0.000 0.639 120 A CB -2.079 16.600 19.000 -0.535 0.000 0.820 120 A HN 0.550 nan 8.150 nan 0.000 0.451 121 P HA -0.114 nan 4.420 nan 0.000 0.226 121 P C 1.347 178.741 177.300 0.158 0.000 1.146 121 P CA 1.807 65.052 63.100 0.243 0.000 0.773 121 P CB -0.293 31.550 31.700 0.238 0.000 0.772 122 T N -4.972 109.659 114.554 0.128 0.000 3.044 122 T HA 0.114 4.566 4.350 0.171 0.000 0.250 122 T C 0.624 175.399 174.700 0.124 0.000 1.081 122 T CA -0.024 62.144 62.100 0.112 0.000 1.040 122 T CB -0.398 68.530 68.868 0.100 0.000 0.962 122 T HN -0.228 nan 8.240 nan 0.000 0.506 123 L N 3.539 124.856 121.223 0.156 0.000 2.395 123 L HA 0.518 4.960 4.340 0.171 0.000 0.269 123 L C -2.039 174.876 176.870 0.075 0.000 1.133 123 L CA -2.536 52.397 54.840 0.155 0.000 0.812 123 L CB 0.622 42.858 42.059 0.294 0.000 1.125 123 L HN 0.139 nan 8.230 nan 0.000 0.452 124 P HA 0.174 nan 4.420 nan 0.000 0.282 124 P C -0.814 176.502 177.300 0.026 0.000 1.249 124 P CA -0.697 62.374 63.100 -0.048 0.000 0.806 124 P CB 0.754 32.370 31.700 -0.141 0.000 0.984 125 D N 0.976 121.405 120.400 0.049 0.000 2.429 125 D HA 0.146 4.888 4.640 0.171 0.000 0.233 125 D C 1.378 177.704 176.300 0.044 0.000 1.202 125 D CA 1.506 55.541 54.000 0.058 0.000 0.879 125 D CB -0.282 40.541 40.800 0.038 0.000 1.212 125 D HN 0.648 nan 8.370 nan 0.000 0.465 126 G N 0.848 109.667 108.800 0.032 0.000 2.424 126 G HA2 -0.348 3.715 3.960 0.171 0.000 0.290 126 G HA3 -0.348 3.715 3.960 0.171 0.000 0.290 126 G C 0.674 175.536 174.900 -0.063 0.000 0.912 126 G CA 1.222 46.315 45.100 -0.011 0.000 1.142 126 G HN 0.717 nan 8.290 nan 0.000 0.501 127 H N -1.128 117.795 119.070 -0.246 0.000 2.592 127 H HA 0.453 5.111 4.556 0.170 0.000 0.265 127 H C 0.567 175.308 175.328 -0.979 0.000 0.955 127 H CA 0.298 55.957 56.048 -0.649 0.000 1.175 127 H CB 0.201 29.413 29.762 -0.918 0.000 1.433 127 H HN 0.400 nan 8.280 nan 0.000 0.537 128 F N -0.615 119.242 119.950 -0.154 0.000 2.546 128 F HA 0.258 4.889 4.527 0.173 0.000 0.320 128 F C 0.921 176.653 175.800 -0.113 0.000 1.076 128 F CA -0.984 56.912 58.000 -0.173 0.000 0.928 128 F CB 1.679 40.612 39.000 -0.110 0.000 1.189 128 F HN -0.054 nan 8.300 nan 0.000 0.465 129 D N 0.916 121.354 120.400 0.063 0.000 2.305 129 D HA 0.178 4.920 4.640 0.171 0.000 0.206 129 D C 0.646 176.981 176.300 0.059 0.000 0.974 129 D CA 0.666 54.681 54.000 0.023 0.000 0.871 129 D CB 0.743 41.533 40.800 -0.017 0.000 0.947 129 D HN 0.653 nan 8.370 nan 0.000 0.516 130 G N 0.299 109.162 108.800 0.105 0.000 2.720 130 G HA2 0.591 4.653 3.960 0.171 0.000 0.295 130 G HA3 0.591 4.653 3.960 0.171 0.000 0.295 130 G C -1.424 173.529 174.900 0.087 0.000 1.437 130 G CA -0.549 44.600 45.100 0.081 0.000 0.886 130 G HN -0.031 nan 8.290 nan 0.000 0.509 131 I N 0.818 121.437 120.570 0.082 0.000 2.647 131 I HA 0.434 4.706 4.170 0.171 0.000 0.295 131 I C -1.329 174.850 176.117 0.103 0.000 1.078 131 I CA -1.011 60.337 61.300 0.079 0.000 1.048 131 I CB 2.510 40.600 38.000 0.150 0.000 1.239 131 I HN 0.342 nan 8.210 nan 0.000 0.421 132 L N 7.387 128.655 121.223 0.075 0.000 2.388 132 L HA 0.413 4.855 4.340 0.171 0.000 0.267 132 L C -1.739 175.142 176.870 0.019 0.000 0.995 132 L CA -0.504 54.371 54.840 0.057 0.000 0.864 132 L CB 0.800 42.872 42.059 0.022 0.000 1.216 132 L HN 0.469 nan 8.230 nan 0.000 0.430 133 Y N 4.359 124.617 120.300 -0.070 0.000 2.404 133 Y HA 0.601 5.252 4.550 0.170 0.000 0.344 133 Y C -0.848 174.969 175.900 -0.138 0.000 0.970 133 Y CA -0.084 57.878 58.100 -0.231 0.000 1.180 133 Y CB 0.877 39.150 38.460 -0.313 0.000 1.138 133 Y HN 0.713 nan 8.280 nan 0.000 0.510 134 D N 4.716 124.761 120.400 -0.591 0.000 2.375 134 D HA 0.269 5.012 4.640 0.171 0.000 0.241 134 D C -0.833 175.129 176.300 -0.564 0.000 1.361 134 D CA -0.086 53.654 54.000 -0.433 0.000 0.995 134 D CB 0.830 41.480 40.800 -0.250 0.000 1.312 134 D HN 0.666 nan 8.370 nan 0.000 0.576 135 T N -0.458 113.737 114.554 -0.599 0.000 2.572 135 T HA 0.721 5.174 4.350 0.171 0.000 0.274 135 T C -0.698 173.816 174.700 -0.309 0.000 0.949 135 T CA -0.827 60.951 62.100 -0.537 0.000 1.126 135 T CB 0.864 69.327 68.868 -0.674 0.000 1.478 135 T HN 0.320 nan 8.240 nan 0.000 0.492 136 Y N -1.298 118.791 120.300 -0.353 0.000 2.553 136 Y HA 0.782 5.446 4.550 0.189 0.000 0.347 136 Y C -3.009 172.507 175.900 -0.641 0.000 1.019 136 Y CA -3.025 54.820 58.100 -0.425 0.000 1.032 136 Y CB 1.162 39.423 38.460 -0.331 0.000 1.284 136 Y HN 0.449 nan 8.280 nan 0.000 0.466 137 P HA -0.022 nan 4.420 nan 0.000 0.262 137 P C -0.011 177.293 177.300 0.007 0.000 1.199 137 P CA -0.079 62.812 63.100 -0.349 0.000 0.763 137 P CB 1.381 32.870 31.700 -0.352 0.000 0.790 138 L N 2.248 123.496 121.223 0.042 0.000 2.591 138 L HA 0.129 4.571 4.340 0.171 0.000 0.228 138 L C 1.202 178.153 176.870 0.135 0.000 1.133 138 L CA 0.815 55.731 54.840 0.125 0.000 0.880 138 L CB -1.176 40.907 42.059 0.040 0.000 1.033 138 L HN 0.563 nan 8.230 nan 0.000 0.450 139 S N -3.440 112.375 115.700 0.192 0.000 2.611 139 S HA 0.252 4.824 4.470 0.171 0.000 0.268 139 S C 0.679 175.489 174.600 0.350 0.000 1.156 139 S CA -0.592 57.740 58.200 0.219 0.000 0.817 139 S CB 0.738 64.024 63.200 0.142 0.000 1.122 139 S HN 0.055 nan 8.310 nan 0.000 0.466 140 E N 0.913 121.244 120.200 0.220 0.000 2.031 140 E HA -0.155 4.298 4.350 0.171 0.000 0.193 140 E C 1.510 178.239 176.600 0.216 0.000 0.994 140 E CA 1.531 58.013 56.400 0.137 0.000 0.800 140 E CB -0.173 29.517 29.700 -0.016 0.000 0.752 140 E HN 0.785 nan 8.360 nan 0.000 0.447 141 E N 0.157 120.460 120.200 0.171 0.000 2.461 141 E HA -0.097 4.356 4.350 0.171 0.000 0.196 141 E C 0.410 177.148 176.600 0.230 0.000 1.129 141 E CA 1.208 57.715 56.400 0.178 0.000 0.902 141 E CB -0.050 29.725 29.700 0.124 0.000 0.963 141 E HN 0.170 nan 8.360 nan 0.000 0.503 142 T N -4.320 110.413 114.554 0.299 0.000 3.641 142 T HA 0.052 4.505 4.350 0.171 0.000 0.313 142 T C 0.536 175.468 174.700 0.386 0.000 0.952 142 T CA -0.790 61.499 62.100 0.315 0.000 1.004 142 T CB -0.894 68.137 68.868 0.271 0.000 1.209 142 T HN 0.333 nan 8.240 nan 0.000 0.493 143 W N 2.161 123.544 121.300 0.140 0.000 2.329 143 W HA -0.116 4.613 4.660 0.115 0.000 0.324 143 W C 1.459 177.966 176.519 -0.021 0.000 1.222 143 W CA 1.434 58.794 57.345 0.024 0.000 1.270 143 W CB -0.112 29.268 29.460 -0.133 0.000 1.167 143 W HN 0.564 nan 8.180 nan 0.000 0.467 144 H N -1.490 117.748 119.070 0.279 0.000 2.586 144 H HA 0.092 4.754 4.556 0.176 0.000 0.273 144 H C 1.585 176.892 175.328 -0.036 0.000 0.997 144 H CA 1.353 57.460 56.048 0.098 0.000 1.177 144 H CB 0.164 30.062 29.762 0.225 0.000 1.471 144 H HN 0.164 nan 8.280 nan 0.000 0.538 145 T N -2.414 112.228 114.554 0.147 0.000 2.971 145 T HA -0.075 4.377 4.350 0.171 0.000 0.252 145 T C 1.770 176.478 174.700 0.013 0.000 1.022 145 T CA 0.236 62.407 62.100 0.118 0.000 0.980 145 T CB -0.232 68.819 68.868 0.306 0.000 1.044 145 T HN 0.486 nan 8.240 nan 0.000 0.501 146 H N 3.044 122.140 119.070 0.043 0.000 2.265 146 H HA -0.233 4.423 4.556 0.166 0.000 0.293 146 H C 2.285 177.601 175.328 -0.021 0.000 1.089 146 H CA 2.039 58.155 56.048 0.114 0.000 1.244 146 H CB -0.759 29.114 29.762 0.185 0.000 1.355 146 H HN 0.423 nan 8.280 nan 0.000 0.485 147 Q N 1.031 120.521 119.800 -0.517 0.000 2.268 147 Q HA -0.217 4.225 4.340 0.171 0.000 0.210 147 Q C 1.991 177.646 176.000 -0.576 0.000 0.988 147 Q CA 1.878 57.203 55.803 -0.796 0.000 0.883 147 Q CB -0.927 27.314 28.738 -0.827 0.000 0.911 147 Q HN 0.711 nan 8.270 nan 0.000 0.430 148 F N 1.295 121.077 119.950 -0.279 0.000 2.407 148 F HA -0.030 4.602 4.527 0.175 0.000 0.299 148 F C 2.068 177.802 175.800 -0.109 0.000 1.097 148 F CA 0.299 58.183 58.000 -0.194 0.000 1.422 148 F CB 0.011 38.954 39.000 -0.095 0.000 1.067 148 F HN 0.166 nan 8.300 nan 0.000 0.539 149 N N 0.238 119.028 118.700 0.149 0.000 2.290 149 N HA -0.140 4.703 4.740 0.171 0.000 0.179 149 N C 1.698 177.273 175.510 0.109 0.000 1.016 149 N CA 0.900 54.073 53.050 0.205 0.000 0.871 149 N CB -0.599 38.116 38.487 0.380 0.000 0.987 149 N HN 0.272 nan 8.380 nan 0.000 0.431 150 F N 2.104 121.830 119.950 -0.372 0.000 2.146 150 F HA 0.063 4.694 4.527 0.173 0.000 0.298 150 F C 2.067 177.627 175.800 -0.400 0.000 1.096 150 F CA 0.816 58.306 58.000 -0.850 0.000 1.275 150 F CB -0.241 37.757 39.000 -1.670 0.000 1.008 150 F HN -0.142 nan 8.300 nan 0.000 0.480 151 I N 0.710 121.080 120.570 -0.333 0.000 2.113 151 I HA -0.318 3.954 4.170 0.171 0.000 0.238 151 I C 2.445 178.481 176.117 -0.136 0.000 1.070 151 I CA 1.630 62.796 61.300 -0.223 0.000 1.332 151 I CB -0.596 37.360 38.000 -0.073 0.000 1.044 151 I HN 0.081 nan 8.210 nan 0.000 0.402 152 K N 0.158 120.508 120.400 -0.083 0.000 2.063 152 K HA -0.153 4.269 4.320 0.171 0.000 0.208 152 K C 2.064 178.563 176.600 -0.168 0.000 1.048 152 K CA 2.035 58.265 56.287 -0.095 0.000 0.928 152 K CB -0.287 32.174 32.500 -0.065 0.000 0.713 152 K HN 0.389 nan 8.250 nan 0.000 0.442 153 T N -0.653 113.759 114.554 -0.236 0.000 2.937 153 T HA -0.031 4.422 4.350 0.171 0.000 0.260 153 T C 1.199 175.537 174.700 -0.604 0.000 1.051 153 T CA 1.186 63.045 62.100 -0.401 0.000 1.141 153 T CB -0.062 68.534 68.868 -0.453 0.000 0.879 153 T HN 0.382 nan 8.240 nan 0.000 0.459 154 H N -0.185 118.671 119.070 -0.356 0.000 2.545 154 H HA 0.565 5.223 4.556 0.170 0.000 0.251 154 H C 2.410 177.470 175.328 -0.446 0.000 0.934 154 H CA 0.293 56.088 56.048 -0.421 0.000 1.116 154 H CB -0.198 29.211 29.762 -0.588 0.000 1.439 154 H HN 0.252 nan 8.280 nan 0.000 0.445 155 A N 1.226 123.712 122.820 -0.557 0.000 1.873 155 A HA -0.254 4.169 4.320 0.171 0.000 0.218 155 A C 2.025 179.655 177.584 0.078 0.000 1.193 155 A CA 1.979 53.890 52.037 -0.210 0.000 0.629 155 A CB -1.079 17.878 19.000 -0.071 0.000 0.826 155 A HN 0.402 nan 8.150 nan 0.000 0.447 156 F N 1.306 121.220 119.950 -0.061 0.000 2.069 156 F HA -0.267 4.361 4.527 0.170 0.000 0.298 156 F C 2.657 178.388 175.800 -0.116 0.000 1.113 156 F CA 2.422 60.306 58.000 -0.193 0.000 1.214 156 F CB -0.173 38.568 39.000 -0.433 0.000 0.978 156 F HN 0.357 nan 8.300 nan 0.000 0.474 157 R N 0.124 120.694 120.500 0.116 0.000 2.115 157 R HA -0.074 4.368 4.340 0.171 0.000 0.226 157 R C 1.890 178.217 176.300 0.046 0.000 1.100 157 R CA 1.737 57.879 56.100 0.071 0.000 0.980 157 R CB -1.048 29.302 30.300 0.083 0.000 0.875 157 R HN 0.356 nan 8.270 nan 0.000 0.445 158 L N 1.183 122.456 121.223 0.082 0.000 2.465 158 L HA 0.122 4.564 4.340 0.171 0.000 0.224 158 L C 0.694 177.684 176.870 0.200 0.000 1.145 158 L CA 0.193 55.150 54.840 0.194 0.000 0.834 158 L CB -0.143 42.061 42.059 0.243 0.000 0.944 158 L HN 0.131 nan 8.230 nan 0.000 0.451 159 L N 0.304 121.565 121.223 0.063 0.000 2.326 159 L HA 0.218 4.661 4.340 0.171 0.000 0.278 159 L C 0.348 177.194 176.870 -0.040 0.000 1.092 159 L CA -0.256 54.605 54.840 0.036 0.000 0.810 159 L CB 1.096 43.163 42.059 0.013 0.000 1.153 159 L HN 0.003 nan 8.230 nan 0.000 0.439 160 K N 3.146 123.527 120.400 -0.032 0.000 2.168 160 K HA 0.292 4.714 4.320 0.171 0.000 0.258 160 K C -2.323 174.230 176.600 -0.078 0.000 1.010 160 K CA -1.611 54.635 56.287 -0.070 0.000 0.929 160 K CB 0.411 32.865 32.500 -0.078 0.000 0.998 160 K HN 0.251 nan 8.250 nan 0.000 0.479 161 P HA -0.041 nan 4.420 nan 0.000 0.265 161 P C 0.447 177.706 177.300 -0.069 0.000 1.193 161 P CA 0.736 63.770 63.100 -0.110 0.000 0.765 161 P CB 0.559 32.172 31.700 -0.144 0.000 0.823 162 G N 1.762 110.538 108.800 -0.039 0.000 2.199 162 G HA2 -0.184 3.879 3.960 0.171 0.000 0.254 162 G HA3 -0.184 3.879 3.960 0.171 0.000 0.254 162 G C 0.663 175.566 174.900 0.003 0.000 0.982 162 G CA -0.132 44.962 45.100 -0.010 0.000 0.632 162 G HN 0.894 nan 8.290 nan 0.000 0.529 163 G N -0.351 108.450 108.800 0.002 0.000 2.614 163 G HA2 0.496 4.558 3.960 0.171 0.000 0.239 163 G HA3 0.496 4.558 3.960 0.171 0.000 0.239 163 G C -0.134 174.793 174.900 0.045 0.000 1.240 163 G CA 0.364 45.477 45.100 0.022 0.000 0.842 163 G HN 1.176 nan 8.290 nan 0.000 0.584 164 I N 0.578 121.175 120.570 0.045 0.000 2.474 164 I HA 0.621 4.893 4.170 0.171 0.000 0.294 164 I C -0.950 175.203 176.117 0.060 0.000 1.005 164 I CA -1.182 60.143 61.300 0.042 0.000 1.113 164 I CB 1.895 39.908 38.000 0.022 0.000 1.289 164 I HN 0.397 nan 8.210 nan 0.000 0.436 165 L N 7.340 128.594 121.223 0.052 0.000 2.349 165 L HA 0.667 5.109 4.340 0.171 0.000 0.278 165 L C -0.910 176.034 176.870 0.124 0.000 0.996 165 L CA 0.270 55.168 54.840 0.097 0.000 0.825 165 L CB 1.725 43.834 42.059 0.083 0.000 1.243 165 L HN 0.669 nan 8.230 nan 0.000 0.412 166 T N 4.213 118.858 114.554 0.151 0.000 2.863 166 T HA 0.759 5.212 4.350 0.171 0.000 0.285 166 T C -1.106 173.742 174.700 0.247 0.000 1.009 166 T CA -0.104 62.080 62.100 0.141 0.000 0.989 166 T CB 0.747 69.634 68.868 0.032 0.000 1.004 166 T HN 0.685 nan 8.240 nan 0.000 0.455 167 Y N 0.978 121.363 120.300 0.142 0.000 2.900 167 Y HA 0.800 5.451 4.550 0.168 0.000 0.318 167 Y C -0.958 175.025 175.900 0.137 0.000 1.457 167 Y CA -1.394 56.788 58.100 0.138 0.000 1.082 167 Y CB 0.555 39.118 38.460 0.171 0.000 1.419 167 Y HN 0.987 nan 8.280 nan 0.000 0.459 168 C N 0.905 120.248 119.300 0.071 0.000 3.249 168 C HA 0.612 5.174 4.460 0.171 0.000 0.358 168 C C -2.130 172.525 174.990 -0.559 0.000 1.187 168 C CA -0.857 57.888 59.018 -0.454 0.000 1.170 168 C CB 1.340 28.994 27.740 -0.144 0.000 1.478 168 C HN 1.113 nan 8.230 nan 0.000 0.508 169 N N 1.897 119.825 118.700 -1.287 0.000 2.707 169 N HA 0.349 5.192 4.740 0.171 0.000 0.249 169 N C 0.293 175.296 175.510 -0.845 0.000 1.299 169 N CA -0.500 52.034 53.050 -0.860 0.000 0.769 169 N CB 0.808 38.820 38.487 -0.791 0.000 1.236 169 N HN 0.721 nan 8.380 nan 0.000 0.524 170 L N 1.187 122.170 121.223 -0.399 0.000 2.042 170 L HA -0.112 4.331 4.340 0.171 0.000 0.210 170 L C 2.648 179.697 176.870 0.299 0.000 1.076 170 L CA 2.182 57.042 54.840 0.034 0.000 0.749 170 L CB -1.166 40.939 42.059 0.077 0.000 0.893 170 L HN 0.683 nan 8.230 nan 0.000 0.432 171 T N -4.450 110.134 114.554 0.050 0.000 2.777 171 T HA -0.193 4.259 4.350 0.171 0.000 0.266 171 T C 2.163 176.991 174.700 0.213 0.000 1.040 171 T CA 1.514 63.713 62.100 0.164 0.000 1.141 171 T CB -0.672 68.133 68.868 -0.104 0.000 0.868 171 T HN 0.313 nan 8.240 nan 0.000 0.444 172 S N -0.150 115.579 115.700 0.049 0.000 2.368 172 S HA -0.102 4.470 4.470 0.171 0.000 0.224 172 S C 1.849 176.770 174.600 0.535 0.000 1.029 172 S CA 1.091 59.449 58.200 0.264 0.000 0.988 172 S CB -0.871 62.441 63.200 0.187 0.000 0.838 172 S HN 0.694 nan 8.310 nan 0.000 0.462 173 W N 1.803 123.252 121.300 0.248 0.000 2.402 173 W HA 0.290 5.052 4.660 0.170 0.000 0.286 173 W C 2.709 179.287 176.519 0.098 0.000 1.221 173 W CA 0.161 57.626 57.345 0.200 0.000 1.257 173 W CB -1.557 28.061 29.460 0.263 0.000 1.120 173 W HN 0.510 nan 8.180 nan 0.000 0.551 174 G N -0.287 108.757 108.800 0.407 0.000 2.421 174 G HA2 -0.219 3.844 3.960 0.171 0.000 0.217 174 G HA3 -0.219 3.844 3.960 0.171 0.000 0.217 174 G C 1.455 176.417 174.900 0.103 0.000 1.143 174 G CA 0.936 46.079 45.100 0.072 0.000 0.784 174 G HN 0.304 nan 8.290 nan 0.000 0.541 175 E N -0.507 119.847 120.200 0.257 0.000 2.008 175 E HA -0.041 4.411 4.350 0.171 0.000 0.191 175 E C 2.456 179.178 176.600 0.202 0.000 0.986 175 E CA 0.372 56.927 56.400 0.259 0.000 0.807 175 E CB -0.110 29.835 29.700 0.409 0.000 0.766 175 E HN 0.180 nan 8.360 nan 0.000 0.450 176 L N 0.516 121.895 121.223 0.260 0.000 2.081 176 L HA -0.191 4.251 4.340 0.171 0.000 0.212 176 L C 2.137 179.106 176.870 0.166 0.000 1.080 176 L CA 1.555 56.540 54.840 0.243 0.000 0.754 176 L CB -0.493 41.732 42.059 0.276 0.000 0.893 176 L HN 0.346 nan 8.230 nan 0.000 0.433 177 M N -1.390 118.206 119.600 -0.007 0.000 2.595 177 M HA -0.059 4.524 4.480 0.171 0.000 0.248 177 M C 1.996 178.223 176.300 -0.122 0.000 1.119 177 M CA 0.791 55.950 55.300 -0.235 0.000 1.079 177 M CB -0.709 31.542 32.600 -0.582 0.000 1.472 177 M HN 0.264 nan 8.290 nan 0.000 0.501 178 K N -0.128 120.258 120.400 -0.022 0.000 2.202 178 K HA -0.020 4.402 4.320 0.171 0.000 0.201 178 K C 1.701 178.316 176.600 0.024 0.000 1.051 178 K CA 1.352 57.649 56.287 0.016 0.000 0.977 178 K CB 0.441 32.960 32.500 0.032 0.000 0.792 178 K HN 0.247 nan 8.250 nan 0.000 0.469 179 S N 0.244 115.957 115.700 0.022 0.000 3.036 179 S HA 0.167 4.739 4.470 0.171 0.000 0.194 179 S C 1.588 176.153 174.600 -0.059 0.000 0.797 179 S CA -0.467 57.730 58.200 -0.005 0.000 0.822 179 S CB -0.387 62.816 63.200 0.004 0.000 0.810 179 S HN 0.023 nan 8.310 nan 0.000 0.629 180 K N 1.016 121.353 120.400 -0.105 0.000 2.107 180 K HA -0.045 4.377 4.320 0.171 0.000 0.211 180 K C -0.103 176.154 176.600 -0.571 0.000 1.049 180 K CA 1.520 57.593 56.287 -0.357 0.000 0.927 180 K CB -0.347 31.883 32.500 -0.450 0.000 0.714 180 K HN 0.520 nan 8.250 nan 0.000 0.452 181 Y N -1.308 118.945 120.300 -0.080 0.000 2.562 181 Y HA 0.128 4.778 4.550 0.167 0.000 0.343 181 Y C 1.390 177.218 175.900 -0.120 0.000 1.025 181 Y CA -0.626 57.410 58.100 -0.106 0.000 1.082 181 Y CB 1.874 40.241 38.460 -0.155 0.000 1.264 181 Y HN -0.012 nan 8.280 nan 0.000 0.478 182 T N -4.124 110.489 114.554 0.099 0.000 2.958 182 T HA 0.122 4.574 4.350 0.171 0.000 0.256 182 T C -0.293 174.517 174.700 0.184 0.000 0.983 182 T CA 0.021 62.202 62.100 0.134 0.000 0.924 182 T CB 0.257 69.201 68.868 0.127 0.000 1.136 182 T HN 0.558 nan 8.240 nan 0.000 0.506 183 D N 0.695 121.154 120.400 0.099 0.000 2.344 183 D HA 0.291 5.033 4.640 0.171 0.000 0.239 183 D C 0.746 177.012 176.300 -0.056 0.000 1.064 183 D CA -0.589 53.466 54.000 0.092 0.000 0.829 183 D CB 1.990 42.837 40.800 0.080 0.000 1.129 183 D HN 0.129 nan 8.370 nan 0.000 0.506 184 I N 3.404 123.938 120.570 -0.058 0.000 2.361 184 I HA -0.239 4.033 4.170 0.171 0.000 0.251 184 I C 2.212 178.220 176.117 -0.182 0.000 1.133 184 I CA 1.727 62.909 61.300 -0.197 0.000 1.413 184 I CB 0.236 38.220 38.000 -0.027 0.000 1.073 184 I HN 0.555 nan 8.210 nan 0.000 0.424 185 T N -2.068 112.428 114.554 -0.097 0.000 3.067 185 T HA 0.165 4.617 4.350 0.171 0.000 0.261 185 T C 1.784 176.450 174.700 -0.057 0.000 1.110 185 T CA 0.570 62.615 62.100 -0.091 0.000 1.113 185 T CB -0.235 68.590 68.868 -0.071 0.000 0.917 185 T HN 0.298 nan 8.240 nan 0.000 0.499 186 A N 2.250 125.027 122.820 -0.071 0.000 1.930 186 A HA 0.221 4.643 4.320 0.171 0.000 0.215 186 A C 2.330 179.777 177.584 -0.228 0.000 1.176 186 A CA 1.451 53.462 52.037 -0.043 0.000 0.632 186 A CB -0.646 18.394 19.000 0.066 0.000 0.819 186 A HN 0.684 nan 8.150 nan 0.000 0.445 187 M N -2.365 116.904 119.600 -0.551 0.000 2.229 187 M HA 0.114 4.696 4.480 0.171 0.000 0.264 187 M C 1.755 177.684 176.300 -0.618 0.000 1.063 187 M CA 1.810 56.359 55.300 -1.252 0.000 1.114 187 M CB -0.819 30.991 32.600 -1.317 0.000 1.387 187 M HN 0.177 nan 8.290 nan 0.000 0.420 188 F N 0.963 120.614 119.950 -0.499 0.000 2.206 188 F HA -0.011 4.617 4.527 0.168 0.000 0.298 188 F C 2.229 177.921 175.800 -0.180 0.000 1.090 188 F CA 1.671 59.463 58.000 -0.347 0.000 1.323 188 F CB -0.154 38.641 39.000 -0.342 0.000 1.028 188 F HN 0.233 nan 8.300 nan 0.000 0.492 189 E N 0.669 120.893 120.200 0.041 0.000 2.051 189 E HA -0.181 4.272 4.350 0.171 0.000 0.192 189 E C 2.108 178.683 176.600 -0.041 0.000 0.991 189 E CA 1.794 58.214 56.400 0.034 0.000 0.799 189 E CB -0.236 29.487 29.700 0.039 0.000 0.748 189 E HN 0.509 nan 8.360 nan 0.000 0.449 190 E N -0.970 119.188 120.200 -0.070 0.000 2.046 190 E HA -0.098 4.354 4.350 0.171 0.000 0.190 190 E C 1.978 178.548 176.600 -0.049 0.000 0.982 190 E CA 1.692 58.080 56.400 -0.020 0.000 0.800 190 E CB -0.108 29.654 29.700 0.103 0.000 0.756 190 E HN 0.421 nan 8.360 nan 0.000 0.449 191 T N -1.715 112.767 114.554 -0.121 0.000 3.057 191 T HA 0.059 4.512 4.350 0.171 0.000 0.254 191 T C 1.628 176.317 174.700 -0.018 0.000 1.094 191 T CA 0.170 62.244 62.100 -0.043 0.000 1.088 191 T CB 0.400 69.263 68.868 -0.008 0.000 0.934 191 T HN -0.098 nan 8.240 nan 0.000 0.497 192 Q N 0.570 120.234 119.800 -0.227 0.000 2.606 192 Q HA 0.315 4.757 4.340 0.171 0.000 0.215 192 Q C 2.612 178.412 176.000 -0.333 0.000 0.908 192 Q CA 0.613 56.258 55.803 -0.263 0.000 0.908 192 Q CB -0.724 27.420 28.738 -0.989 0.000 1.120 192 Q HN 0.380 nan 8.270 nan 0.000 0.628 193 V N 2.960 122.704 119.914 -0.285 0.000 2.250 193 V HA -0.251 3.971 4.120 0.171 0.000 0.253 193 V C -0.670 175.351 176.094 -0.121 0.000 1.065 193 V CA 2.625 64.868 62.300 -0.096 0.000 1.039 193 V CB -1.816 30.013 31.823 0.010 0.000 0.647 193 V HN 0.208 nan 8.190 nan 0.000 0.446 194 P HA -0.217 nan 4.420 nan 0.000 0.216 194 P C 1.579 178.746 177.300 -0.221 0.000 1.154 194 P CA 2.310 65.319 63.100 -0.150 0.000 0.865 194 P CB -0.158 31.460 31.700 -0.137 0.000 0.789 195 A N -1.527 121.043 122.820 -0.417 0.000 1.970 195 A HA -0.078 4.344 4.320 0.171 0.000 0.216 195 A C 1.998 179.394 177.584 -0.313 0.000 1.170 195 A CA 0.992 52.704 52.037 -0.543 0.000 0.645 195 A CB -1.349 16.859 19.000 -1.321 0.000 0.816 195 A HN 0.047 nan 8.150 nan 0.000 0.447 196 L N -0.724 120.378 121.223 -0.201 0.000 2.083 196 L HA -0.086 4.356 4.340 0.171 0.000 0.209 196 L C 2.273 179.260 176.870 0.196 0.000 1.083 196 L CA 1.285 56.177 54.840 0.086 0.000 0.752 196 L CB -1.081 41.046 42.059 0.113 0.000 0.899 196 L HN 0.254 nan 8.230 nan 0.000 0.433 197 L N -0.690 120.572 121.223 0.064 0.000 2.056 197 L HA -0.158 4.284 4.340 0.171 0.000 0.207 197 L C 2.544 179.387 176.870 -0.045 0.000 1.078 197 L CA 1.394 56.265 54.840 0.052 0.000 0.749 197 L CB -0.871 41.194 42.059 0.010 0.000 0.901 197 L HN 0.353 nan 8.230 nan 0.000 0.433 198 E N -0.534 119.613 120.200 -0.090 0.000 2.118 198 E HA -0.218 4.234 4.350 0.171 0.000 0.195 198 E C 2.100 178.596 176.600 -0.174 0.000 0.992 198 E CA 1.098 57.419 56.400 -0.132 0.000 0.804 198 E CB -0.019 29.596 29.700 -0.143 0.000 0.741 198 E HN 0.454 nan 8.360 nan 0.000 0.458 199 A N -0.557 122.183 122.820 -0.133 0.000 2.172 199 A HA 0.100 4.523 4.320 0.171 0.000 0.216 199 A C 1.836 179.085 177.584 -0.557 0.000 1.154 199 A CA 1.401 53.331 52.037 -0.180 0.000 0.701 199 A CB -0.313 18.733 19.000 0.077 0.000 0.789 199 A HN 0.515 nan 8.150 nan 0.000 0.465 200 G N -2.657 105.803 108.800 -0.567 0.000 2.380 200 G HA2 -0.138 3.924 3.960 0.171 0.000 0.197 200 G HA3 -0.138 3.924 3.960 0.171 0.000 0.197 200 G C 0.165 174.783 174.900 -0.470 0.000 1.001 200 G CA -0.140 44.317 45.100 -1.071 0.000 0.668 200 G HN 0.303 nan 8.290 nan 0.000 0.483 201 F N 1.918 121.956 119.950 0.147 0.000 2.472 201 F HA 0.565 5.195 4.527 0.171 0.000 0.312 201 F C 1.214 177.086 175.800 0.121 0.000 1.256 201 F CA 0.211 58.386 58.000 0.291 0.000 1.275 201 F CB 0.415 39.564 39.000 0.249 0.000 1.228 201 F HN 0.005 nan 8.300 nan 0.000 0.567 202 Q N 0.108 120.099 119.800 0.319 0.000 2.377 202 Q HA 0.295 4.738 4.340 0.171 0.000 0.271 202 Q C 0.594 176.681 176.000 0.144 0.000 1.077 202 Q CA -1.091 54.806 55.803 0.157 0.000 0.820 202 Q CB 2.141 30.930 28.738 0.085 0.000 1.347 202 Q HN 0.429 nan 8.270 nan 0.000 0.444 203 R N 2.230 122.787 120.500 0.094 0.000 2.140 203 R HA -0.243 4.200 4.340 0.171 0.000 0.250 203 R C 1.804 178.151 176.300 0.078 0.000 1.150 203 R CA 2.466 58.615 56.100 0.082 0.000 0.966 203 R CB -0.213 30.119 30.300 0.053 0.000 0.869 203 R HN 0.824 nan 8.270 nan 0.000 0.445 204 E N -0.740 119.499 120.200 0.065 0.000 2.268 204 E HA -0.169 4.283 4.350 0.171 0.000 0.195 204 E C 0.781 177.424 176.600 0.072 0.000 0.995 204 E CA 1.183 57.616 56.400 0.055 0.000 0.836 204 E CB -0.332 29.390 29.700 0.037 0.000 0.763 204 E HN 0.350 nan 8.360 nan 0.000 0.491 205 N N 1.296 120.062 118.700 0.110 0.000 2.354 205 N HA 0.025 4.868 4.740 0.171 0.000 0.179 205 N C 1.063 176.622 175.510 0.081 0.000 1.021 205 N CA 0.557 53.686 53.050 0.132 0.000 0.887 205 N CB 0.001 38.641 38.487 0.256 0.000 0.974 205 N HN 0.404 nan 8.380 nan 0.000 0.437 206 I N -0.500 120.120 120.570 0.083 0.000 2.385 206 I HA 0.357 4.630 4.170 0.171 0.000 0.294 206 I C -0.514 175.622 176.117 0.033 0.000 0.988 206 I CA -0.501 60.839 61.300 0.066 0.000 1.265 206 I CB 1.154 39.243 38.000 0.147 0.000 1.388 206 I HN -0.194 nan 8.210 nan 0.000 0.480 207 C N 3.729 123.017 119.300 -0.020 0.000 3.213 207 C HA 0.924 5.487 4.460 0.171 0.000 0.319 207 C C -0.142 174.742 174.990 -0.177 0.000 1.386 207 C CA 0.034 59.009 59.018 -0.071 0.000 1.494 207 C CB 2.255 29.967 27.740 -0.046 0.000 1.905 207 C HN 0.973 nan 8.230 nan 0.000 0.456 208 T N -1.000 113.429 114.554 -0.208 0.000 2.900 208 T HA 0.700 5.152 4.350 0.171 0.000 0.303 208 T C -1.490 173.106 174.700 -0.175 0.000 1.142 208 T CA -0.498 61.418 62.100 -0.307 0.000 1.007 208 T CB 1.822 70.373 68.868 -0.528 0.000 1.156 208 T HN 0.677 nan 8.240 nan 0.000 0.490 209 E N 1.232 121.348 120.200 -0.140 0.000 2.255 209 E HA 0.554 5.006 4.350 0.171 0.000 0.256 209 E C -1.187 175.398 176.600 -0.025 0.000 0.887 209 E CA -0.724 55.639 56.400 -0.061 0.000 0.782 209 E CB 1.790 31.472 29.700 -0.030 0.000 1.214 209 E HN 0.593 nan 8.360 nan 0.000 0.417 210 V N 5.421 125.326 119.914 -0.016 0.000 2.465 210 V HA 0.412 4.634 4.120 0.171 0.000 0.279 210 V C 0.254 176.379 176.094 0.052 0.000 1.045 210 V CA -0.331 61.984 62.300 0.025 0.000 0.938 210 V CB 0.895 32.731 31.823 0.022 0.000 0.986 210 V HN 0.686 nan 8.190 nan 0.000 0.467 211 M N 3.866 123.517 119.600 0.086 0.000 2.535 211 M HA 0.926 5.509 4.480 0.171 0.000 0.314 211 M C -0.451 175.898 176.300 0.081 0.000 1.153 211 M CA -0.696 54.655 55.300 0.084 0.000 0.924 211 M CB 2.173 34.842 32.600 0.115 0.000 1.710 211 M HN 0.525 nan 8.290 nan 0.000 0.451 212 A N 3.666 126.521 122.820 0.058 0.000 2.366 212 A HA 0.734 5.156 4.320 0.171 0.000 0.272 212 A C -0.788 176.834 177.584 0.065 0.000 1.135 212 A CA -0.502 51.559 52.037 0.041 0.000 0.804 212 A CB 0.411 19.421 19.000 0.016 0.000 1.064 212 A HN 0.929 nan 8.150 nan 0.000 0.499 213 L N 3.861 125.128 121.223 0.072 0.000 2.710 213 L HA 0.272 4.715 4.340 0.171 0.000 0.262 213 L C -1.433 175.488 176.870 0.086 0.000 0.940 213 L CA -0.499 54.413 54.840 0.119 0.000 0.944 213 L CB 1.995 44.170 42.059 0.192 0.000 1.348 213 L HN 0.461 nan 8.230 nan 0.000 0.425 214 V N 5.415 125.340 119.914 0.019 0.000 2.364 214 V HA 0.362 4.584 4.120 0.171 0.000 0.272 214 V C -1.874 174.076 176.094 -0.240 0.000 1.036 214 V CA -1.336 60.912 62.300 -0.087 0.000 0.880 214 V CB 1.193 32.962 31.823 -0.089 0.000 0.991 214 V HN 0.593 nan 8.190 nan 0.000 0.460 215 P HA 0.318 nan 4.420 nan 0.000 0.272 215 P C -2.607 174.279 177.300 -0.690 0.000 1.230 215 P CA -1.325 61.107 63.100 -1.113 0.000 0.788 215 P CB -0.227 30.807 31.700 -1.110 0.000 0.949 216 P HA 0.063 nan 4.420 nan 0.000 0.269 216 P C 0.589 177.715 177.300 -0.290 0.000 1.215 216 P CA -0.076 62.793 63.100 -0.385 0.000 0.780 216 P CB 0.290 31.803 31.700 -0.311 0.000 0.898 217 A N 2.414 125.129 122.820 -0.176 0.000 1.986 217 A HA -0.211 4.211 4.320 0.171 0.000 0.220 217 A C 1.364 178.883 177.584 -0.107 0.000 1.171 217 A CA 2.192 54.154 52.037 -0.125 0.000 0.640 217 A CB -1.168 17.782 19.000 -0.083 0.000 0.811 217 A HN 0.688 nan 8.150 nan 0.000 0.451 218 D N -1.638 118.702 120.400 -0.100 0.000 2.342 218 D HA 0.071 4.814 4.640 0.171 0.000 0.221 218 D C 0.302 176.567 176.300 -0.059 0.000 1.101 218 D CA -0.342 53.623 54.000 -0.059 0.000 0.837 218 D CB -1.511 39.274 40.800 -0.025 0.000 0.938 218 D HN 0.211 nan 8.370 nan 0.000 0.508 219 C N 2.089 121.305 119.300 -0.140 0.000 2.657 219 C HA 0.161 4.723 4.460 0.171 0.000 0.404 219 C C 1.830 176.778 174.990 -0.070 0.000 1.369 219 C CA -0.494 58.434 59.018 -0.150 0.000 1.665 219 C CB -0.672 26.834 27.740 -0.390 0.000 2.453 219 C HN 0.304 nan 8.230 nan 0.000 0.599 220 R N 3.428 123.959 120.500 0.052 0.000 2.236 220 R HA -0.043 4.399 4.340 0.171 0.000 0.208 220 R C 0.786 177.207 176.300 0.201 0.000 1.036 220 R CA 1.351 57.525 56.100 0.124 0.000 1.001 220 R CB -0.178 30.226 30.300 0.173 0.000 0.896 220 R HN 1.023 nan 8.270 nan 0.000 0.464 221 Y N -3.368 117.046 120.300 0.189 0.000 2.527 221 Y HA 0.386 4.987 4.550 0.085 0.000 0.247 221 Y C -0.337 175.755 175.900 0.319 0.000 1.138 221 Y CA -1.223 57.015 58.100 0.229 0.000 1.228 221 Y CB 0.388 38.982 38.460 0.222 0.000 1.252 221 Y HN -0.134 nan 8.280 nan 0.000 0.531 222 Y N 0.678 120.778 120.300 -0.333 0.000 2.401 222 Y HA 0.667 5.309 4.550 0.154 0.000 0.330 222 Y C -0.113 175.697 175.900 -0.151 0.000 1.071 222 Y CA -0.870 57.145 58.100 -0.141 0.000 1.049 222 Y CB 2.255 40.636 38.460 -0.132 0.000 1.239 222 Y HN 0.035 nan 8.280 nan 0.000 0.437 223 A N 4.851 127.603 122.820 -0.112 0.000 2.551 223 A HA 0.228 4.650 4.320 0.171 0.000 0.252 223 A C -0.725 176.860 177.584 0.002 0.000 1.199 223 A CA -0.139 51.863 52.037 -0.057 0.000 0.972 223 A CB 0.093 19.066 19.000 -0.046 0.000 1.153 223 A HN 0.511 nan 8.150 nan 0.000 0.559 224 F N 2.185 121.987 119.950 -0.246 0.000 2.443 224 F HA 0.377 5.002 4.527 0.164 0.000 0.353 224 F C -1.405 174.454 175.800 0.098 0.000 1.101 224 F CA -1.881 56.055 58.000 -0.107 0.000 1.226 224 F CB 1.305 40.181 39.000 -0.206 0.000 1.140 224 F HN 0.012 nan 8.300 nan 0.000 0.557 225 P HA -0.074 nan 4.420 nan 0.000 0.252 225 P C -1.347 175.883 177.300 -0.116 0.000 1.265 225 P CA 0.678 63.634 63.100 -0.241 0.000 0.775 225 P CB -0.106 31.400 31.700 -0.324 0.000 1.128 226 Q N -1.212 118.611 119.800 0.039 0.000 2.435 226 Q HA 0.597 5.040 4.340 0.171 0.000 0.282 226 Q C -1.001 175.198 176.000 0.333 0.000 1.020 226 Q CA -1.117 54.782 55.803 0.159 0.000 0.820 226 Q CB 1.309 30.101 28.738 0.090 0.000 1.436 226 Q HN -0.216 nan 8.270 nan 0.000 0.395 227 M N 1.847 121.546 119.600 0.165 0.000 2.578 227 M HA 0.587 5.170 4.480 0.171 0.000 0.321 227 M C -0.885 175.477 176.300 0.104 0.000 1.182 227 M CA -0.837 54.485 55.300 0.038 0.000 0.965 227 M CB 1.720 34.102 32.600 -0.362 0.000 1.694 227 M HN 0.854 nan 8.290 nan 0.000 0.461 228 I N 0.850 121.487 120.570 0.111 0.000 2.465 228 I HA 0.386 4.658 4.170 0.171 0.000 0.291 228 I C -0.838 175.414 176.117 0.226 0.000 1.014 228 I CA 0.040 61.377 61.300 0.061 0.000 1.093 228 I CB 1.751 39.645 38.000 -0.177 0.000 1.267 228 I HN 0.639 nan 8.210 nan 0.000 0.431 229 T N 8.532 123.152 114.554 0.111 0.000 2.788 229 T HA 0.454 4.906 4.350 0.171 0.000 0.296 229 T C -2.618 172.022 174.700 -0.101 0.000 1.009 229 T CA -1.181 60.968 62.100 0.083 0.000 0.949 229 T CB 1.163 70.059 68.868 0.047 0.000 0.946 229 T HN 0.329 nan 8.240 nan 0.000 0.453 230 P HA 0.406 nan 4.420 nan 0.000 0.280 230 P C -0.939 176.327 177.300 -0.057 0.000 1.244 230 P CA -0.537 62.464 63.100 -0.165 0.000 0.784 230 P CB 0.576 32.266 31.700 -0.018 0.000 0.913 231 L N 3.299 124.485 121.223 -0.061 0.000 2.417 231 L HA 0.353 4.796 4.340 0.171 0.000 0.259 231 L C -0.613 176.245 176.870 -0.021 0.000 1.023 231 L CA -0.717 54.106 54.840 -0.029 0.000 0.901 231 L CB 1.426 43.461 42.059 -0.039 0.000 1.227 231 L HN 0.042 nan 8.230 nan 0.000 0.454 232 V N 1.288 121.183 119.914 -0.031 0.000 2.333 232 V HA 0.331 4.554 4.120 0.171 0.000 0.274 232 V C 0.510 176.539 176.094 -0.108 0.000 1.028 232 V CA -0.238 61.978 62.300 -0.140 0.000 0.851 232 V CB 1.302 32.902 31.823 -0.373 0.000 1.000 232 V HN 0.596 nan 8.190 nan 0.000 0.456 233 T N 4.967 119.518 114.554 -0.004 0.000 2.837 233 T HA 0.367 4.819 4.350 0.171 0.000 0.285 233 T C 0.014 174.837 174.700 0.205 0.000 0.984 233 T CA -0.409 61.738 62.100 0.078 0.000 1.049 233 T CB 1.186 70.098 68.868 0.073 0.000 0.947 233 T HN 0.690 nan 8.240 nan 0.000 0.472 234 K N 2.570 123.083 120.400 0.188 0.000 2.205 234 K HA 0.208 4.630 4.320 0.171 0.000 0.279 234 K C 0.244 176.899 176.600 0.092 0.000 1.027 234 K CA -0.516 55.864 56.287 0.154 0.000 0.932 234 K CB 0.495 32.989 32.500 -0.011 0.000 1.032 234 K HN 0.687 nan 8.250 nan 0.000 0.466 235 H N 0.000 119.062 119.070 -0.014 0.000 2.539 235 H HA 0.000 4.658 4.556 0.170 0.000 0.296 235 H CA 0.000 56.048 56.048 0.001 0.000 1.023 235 H CB 0.000 29.787 29.762 0.042 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496