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 1wj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWLTKLVLNP ASRAARRDLA NPYEMHRTLS KAVSRALEEG RERLLWRLEP DATA SEQUENCE ARGLEPPVVL VQTLTEPDWS VLDEGYAQVF PPKPFHPALK PGQRLRFRLR DATA SEQUENCE ANPAKRLXXX XXXXXXKTPA EKVAWLERRL EEGGFRLLEG ERGPWVQILQ DATA SEQUENCE DTFLEXXXXX XXXXXXXXXQ VQAVLFEGRL EVVDPERALA TLRRGVGPGK DATA SEQUENCE ALGLGLLSVA P 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.678 32.600 0.129 0.000 1.302 2 W N 2.011 123.369 121.300 0.095 0.000 2.839 2 W HA 0.761 5.424 4.660 0.004 0.000 0.334 2 W C -1.578 175.026 176.519 0.142 0.000 1.064 2 W CA -0.308 57.107 57.345 0.117 0.000 1.236 2 W CB 1.322 30.852 29.460 0.115 0.000 1.405 2 W HN 0.334 nan 8.180 nan 0.000 0.478 3 L N 3.380 124.800 121.223 0.328 0.000 2.333 3 L HA 0.697 5.040 4.340 0.005 0.000 0.280 3 L C -0.140 176.875 176.870 0.242 0.000 1.004 3 L CA -0.537 54.421 54.840 0.197 0.000 0.820 3 L CB 1.880 43.928 42.059 -0.018 0.000 1.247 3 L HN 0.276 nan 8.230 nan 0.000 0.416 4 T N 2.326 117.016 114.554 0.226 0.000 2.848 4 T HA 0.358 4.711 4.350 0.005 0.000 0.285 4 T C -0.486 174.224 174.700 0.018 0.000 0.995 4 T CA -0.805 61.396 62.100 0.168 0.000 0.970 4 T CB 1.777 70.787 68.868 0.237 0.000 0.976 4 T HN 0.347 nan 8.240 nan 0.000 0.441 5 K N 3.188 123.585 120.400 -0.006 0.000 2.240 5 K HA 0.524 4.847 4.320 0.005 0.000 0.271 5 K C -0.809 175.770 176.600 -0.035 0.000 1.018 5 K CA -0.519 55.725 56.287 -0.072 0.000 0.874 5 K CB 1.050 33.425 32.500 -0.208 0.000 1.098 5 K HN 0.443 nan 8.250 nan 0.000 0.458 6 L N 3.436 124.596 121.223 -0.106 0.000 2.322 6 L HA 0.418 4.761 4.340 0.005 0.000 0.281 6 L C -0.454 176.386 176.870 -0.050 0.000 1.014 6 L CA -1.205 53.564 54.840 -0.119 0.000 0.815 6 L CB 1.887 43.783 42.059 -0.271 0.000 1.247 6 L HN 0.241 nan 8.230 nan 0.000 0.421 7 V N 4.667 124.593 119.914 0.020 0.000 2.277 7 V HA 0.224 4.347 4.120 0.005 0.000 0.269 7 V C 0.238 176.289 176.094 -0.072 0.000 1.036 7 V CA -0.557 61.747 62.300 0.006 0.000 0.821 7 V CB 1.099 32.990 31.823 0.113 0.000 1.052 7 V HN 0.444 nan 8.190 nan 0.000 0.462 8 L N 4.168 125.309 121.223 -0.137 0.000 2.485 8 L HA 0.198 4.541 4.340 0.005 0.000 0.275 8 L C 0.747 177.504 176.870 -0.189 0.000 1.207 8 L CA 0.721 55.413 54.840 -0.246 0.000 0.855 8 L CB 0.125 42.002 42.059 -0.303 0.000 1.114 8 L HN 0.566 nan 8.230 nan 0.000 0.485 9 N N 4.192 122.756 118.700 -0.225 0.000 2.485 9 N HA 0.295 5.038 4.740 0.005 0.000 0.243 9 N C -2.110 173.316 175.510 -0.139 0.000 0.987 9 N CA -2.039 50.927 53.050 -0.141 0.000 0.940 9 N CB 1.406 39.829 38.487 -0.107 0.000 1.122 9 N HN 0.237 nan 8.380 nan 0.000 0.509 10 P HA 0.026 nan 4.420 nan 0.000 0.236 10 P C 0.479 177.747 177.300 -0.055 0.000 1.172 10 P CA 0.483 63.536 63.100 -0.077 0.000 0.759 10 P CB 0.274 31.941 31.700 -0.055 0.000 0.843 11 A N -0.900 121.890 122.820 -0.051 0.000 2.067 11 A HA 0.004 4.326 4.320 0.005 0.000 0.217 11 A C 1.430 178.999 177.584 -0.026 0.000 1.156 11 A CA 0.550 52.568 52.037 -0.031 0.000 0.683 11 A CB -0.689 18.295 19.000 -0.026 0.000 0.808 11 A HN 0.249 nan 8.150 nan 0.000 0.455 12 S N -0.675 115.000 115.700 -0.041 0.000 2.465 12 S HA 0.343 4.816 4.470 0.005 0.000 0.279 12 S C 1.105 175.698 174.600 -0.011 0.000 1.201 12 S CA -0.470 57.719 58.200 -0.018 0.000 1.053 12 S CB 0.937 64.121 63.200 -0.026 0.000 0.953 12 S HN 0.430 nan 8.310 nan 0.000 0.488 13 R N 5.146 125.655 120.500 0.015 0.000 2.081 13 R HA -0.001 4.342 4.340 0.005 0.000 0.235 13 R C 2.163 178.487 176.300 0.040 0.000 1.131 13 R CA 2.355 58.468 56.100 0.021 0.000 0.960 13 R CB -1.188 29.127 30.300 0.024 0.000 0.856 13 R HN 0.758 nan 8.270 nan 0.000 0.436 14 A N 0.253 123.121 122.820 0.079 0.000 1.902 14 A HA -0.014 4.309 4.320 0.005 0.000 0.217 14 A C 2.398 180.084 177.584 0.170 0.000 1.181 14 A CA 1.775 53.895 52.037 0.139 0.000 0.623 14 A CB -1.073 18.043 19.000 0.192 0.000 0.818 14 A HN 0.503 nan 8.150 nan 0.000 0.443 15 A N -0.131 122.718 122.820 0.049 0.000 1.902 15 A HA -0.167 4.155 4.320 0.005 0.000 0.217 15 A C 2.252 179.768 177.584 -0.113 0.000 1.181 15 A CA 1.482 53.369 52.037 -0.249 0.000 0.623 15 A CB -0.465 18.215 19.000 -0.533 0.000 0.818 15 A HN 0.551 nan 8.150 nan 0.000 0.443 16 R N -0.952 119.514 120.500 -0.057 0.000 2.092 16 R HA -0.106 4.237 4.340 0.005 0.000 0.231 16 R C 2.502 178.809 176.300 0.011 0.000 1.119 16 R CA 1.358 57.442 56.100 -0.026 0.000 0.970 16 R CB -0.350 29.941 30.300 -0.015 0.000 0.864 16 R HN 0.620 nan 8.270 nan 0.000 0.440 17 R N 1.138 121.659 120.500 0.033 0.000 2.081 17 R HA -0.151 4.192 4.340 0.005 0.000 0.235 17 R C 1.173 177.514 176.300 0.068 0.000 1.131 17 R CA 2.007 58.140 56.100 0.055 0.000 0.960 17 R CB -0.083 30.255 30.300 0.064 0.000 0.856 17 R HN 0.091 nan 8.270 nan 0.000 0.436 18 D N 0.664 121.107 120.400 0.072 0.000 2.144 18 D HA -0.124 4.519 4.640 0.005 0.000 0.200 18 D C 1.978 178.312 176.300 0.056 0.000 0.978 18 D CA 0.960 55.002 54.000 0.070 0.000 0.833 18 D CB -0.124 40.734 40.800 0.097 0.000 0.961 18 D HN 0.277 nan 8.370 nan 0.000 0.470 19 L N 0.281 121.519 121.223 0.026 0.000 2.191 19 L HA -0.088 4.255 4.340 0.005 0.000 0.212 19 L C 2.159 179.073 176.870 0.074 0.000 1.103 19 L CA 0.950 55.812 54.840 0.036 0.000 0.769 19 L CB -0.179 41.877 42.059 -0.005 0.000 0.908 19 L HN -0.011 nan 8.230 nan 0.000 0.438 20 A N -1.394 121.468 122.820 0.070 0.000 2.195 20 A HA 0.033 4.355 4.320 0.005 0.000 0.210 20 A C 0.751 178.398 177.584 0.106 0.000 1.165 20 A CA 0.250 52.334 52.037 0.078 0.000 0.806 20 A CB -0.041 18.994 19.000 0.058 0.000 0.847 20 A HN 0.340 nan 8.150 nan 0.000 0.482 21 N N -0.616 118.164 118.700 0.134 0.000 2.609 21 N HA 0.318 5.061 4.740 0.005 0.000 0.268 21 N C -2.710 172.945 175.510 0.240 0.000 1.106 21 N CA -1.855 51.301 53.050 0.177 0.000 0.823 21 N CB 1.692 40.284 38.487 0.174 0.000 1.263 21 N HN -0.214 nan 8.380 nan 0.000 0.533 22 P HA -0.159 nan 4.420 nan 0.000 0.216 22 P C 1.036 178.626 177.300 0.483 0.000 1.150 22 P CA 1.056 64.438 63.100 0.471 0.000 0.843 22 P CB 0.055 31.980 31.700 0.374 0.000 0.787 23 Y N 1.108 121.553 120.300 0.242 0.000 2.165 23 Y HA -0.210 4.343 4.550 0.004 0.000 0.286 23 Y C 2.089 178.112 175.900 0.205 0.000 1.155 23 Y CA 1.635 59.860 58.100 0.209 0.000 1.164 23 Y CB -0.558 37.980 38.460 0.131 0.000 0.978 23 Y HN -0.093 nan 8.280 nan 0.000 0.513 24 E N 0.003 120.278 120.200 0.125 0.000 2.107 24 E HA -0.224 4.128 4.350 0.005 0.000 0.191 24 E C 2.319 178.904 176.600 -0.025 0.000 0.982 24 E CA 1.420 57.815 56.400 -0.009 0.000 0.809 24 E CB -0.536 29.217 29.700 0.087 0.000 0.756 24 E HN 0.652 nan 8.360 nan 0.000 0.459 25 M N 0.100 119.714 119.600 0.022 0.000 2.117 25 M HA -0.216 4.267 4.480 0.005 0.000 0.262 25 M C 2.274 178.438 176.300 -0.225 0.000 1.065 25 M CA 1.746 56.959 55.300 -0.145 0.000 1.114 25 M CB -0.211 32.195 32.600 -0.323 0.000 1.361 25 M HN 0.084 nan 8.290 nan 0.000 0.408 26 H N -0.024 119.004 119.070 -0.070 0.000 2.387 26 H HA -0.152 4.407 4.556 0.004 0.000 0.299 26 H C 2.140 177.434 175.328 -0.057 0.000 1.090 26 H CA 2.409 58.495 56.048 0.063 0.000 1.332 26 H CB -0.088 29.882 29.762 0.348 0.000 1.386 26 H HN 0.391 nan 8.280 nan 0.000 0.516 27 R N -0.629 119.814 120.500 -0.094 0.000 2.073 27 R HA -0.127 4.216 4.340 0.005 0.000 0.234 27 R C 1.859 178.056 176.300 -0.171 0.000 1.134 27 R CA 1.984 57.981 56.100 -0.171 0.000 0.952 27 R CB -0.360 29.793 30.300 -0.244 0.000 0.850 27 R HN 0.322 nan 8.270 nan 0.000 0.433 28 T N 1.604 116.057 114.554 -0.168 0.000 2.737 28 T HA -0.063 4.290 4.350 0.005 0.000 0.265 28 T C 1.795 176.399 174.700 -0.159 0.000 1.038 28 T CA 1.387 63.378 62.100 -0.182 0.000 1.144 28 T CB -0.097 68.646 68.868 -0.207 0.000 0.866 28 T HN 0.185 nan 8.240 nan 0.000 0.434 29 L N 0.868 121.992 121.223 -0.165 0.000 2.131 29 L HA -0.066 4.277 4.340 0.005 0.000 0.210 29 L C 2.776 179.560 176.870 -0.144 0.000 1.092 29 L CA 0.850 55.657 54.840 -0.055 0.000 0.759 29 L CB -0.662 41.297 42.059 -0.167 0.000 0.903 29 L HN 0.220 nan 8.230 nan 0.000 0.435 30 S N -0.078 115.476 115.700 -0.243 0.000 2.419 30 S HA -0.163 4.310 4.470 0.005 0.000 0.235 30 S C 1.868 176.354 174.600 -0.190 0.000 1.019 30 S CA 1.135 59.197 58.200 -0.229 0.000 0.982 30 S CB -0.134 62.935 63.200 -0.219 0.000 0.789 30 S HN 0.406 nan 8.310 nan 0.000 0.490 31 K N 1.477 121.769 120.400 -0.179 0.000 2.147 31 K HA 0.004 4.327 4.320 0.005 0.000 0.205 31 K C 2.189 178.650 176.600 -0.232 0.000 1.049 31 K CA 1.146 57.330 56.287 -0.172 0.000 0.936 31 K CB -0.258 32.152 32.500 -0.150 0.000 0.722 31 K HN 0.350 nan 8.250 nan 0.000 0.446 32 A N 1.102 123.718 122.820 -0.340 0.000 2.121 32 A HA -0.047 4.276 4.320 0.005 0.000 0.218 32 A C 1.526 178.811 177.584 -0.497 0.000 1.154 32 A CA 1.192 52.882 52.037 -0.578 0.000 0.679 32 A CB -0.071 18.157 19.000 -1.287 0.000 0.795 32 A HN 0.180 nan 8.150 nan 0.000 0.458 33 V N -3.024 116.688 119.914 -0.337 0.000 2.947 33 V HA 0.181 4.304 4.120 0.005 0.000 0.381 33 V C 1.137 177.138 176.094 -0.154 0.000 1.376 33 V CA 0.379 62.533 62.300 -0.242 0.000 1.292 33 V CB -0.897 30.802 31.823 -0.206 0.000 1.295 33 V HN 0.428 nan 8.190 nan 0.000 0.617 34 S N 0.970 116.581 115.700 -0.148 0.000 2.359 34 S HA -0.291 4.182 4.470 0.005 0.000 0.224 34 S C 1.915 176.472 174.600 -0.071 0.000 1.035 34 S CA 1.906 60.046 58.200 -0.100 0.000 1.018 34 S CB -0.506 62.636 63.200 -0.097 0.000 0.876 34 S HN 0.715 nan 8.310 nan 0.000 0.448 35 R N 1.634 122.087 120.500 -0.078 0.000 2.075 35 R HA 0.041 4.384 4.340 0.005 0.000 0.232 35 R C 2.515 178.789 176.300 -0.042 0.000 1.126 35 R CA 1.206 57.273 56.100 -0.056 0.000 0.963 35 R CB -0.806 29.458 30.300 -0.060 0.000 0.858 35 R HN 0.513 nan 8.270 nan 0.000 0.435 36 A N 1.009 123.797 122.820 -0.053 0.000 1.902 36 A HA -0.131 4.192 4.320 0.005 0.000 0.217 36 A C 2.167 179.745 177.584 -0.010 0.000 1.181 36 A CA 1.194 53.212 52.037 -0.031 0.000 0.623 36 A CB -0.519 18.456 19.000 -0.041 0.000 0.818 36 A HN 0.355 nan 8.150 nan 0.000 0.443 37 L N -0.962 120.251 121.223 -0.016 0.000 2.093 37 L HA -0.181 4.162 4.340 0.005 0.000 0.208 37 L C 2.651 179.528 176.870 0.012 0.000 1.085 37 L CA 1.715 56.559 54.840 0.008 0.000 0.755 37 L CB -0.401 41.660 42.059 0.004 0.000 0.904 37 L HN 0.609 nan 8.230 nan 0.000 0.435 38 E N 0.627 120.826 120.200 -0.002 0.000 2.077 38 E HA -0.231 4.121 4.350 0.005 0.000 0.193 38 E C 1.429 178.033 176.600 0.006 0.000 0.989 38 E CA 1.203 57.604 56.400 0.001 0.000 0.800 38 E CB 0.139 29.833 29.700 -0.010 0.000 0.746 38 E HN 0.513 nan 8.360 nan 0.000 0.452 39 E N -0.822 119.380 120.200 0.003 0.000 2.445 39 E HA 0.096 4.449 4.350 0.005 0.000 0.189 39 E C 0.638 177.247 176.600 0.016 0.000 1.069 39 E CA 0.256 56.661 56.400 0.007 0.000 0.871 39 E CB 0.464 30.165 29.700 0.002 0.000 0.991 39 E HN 0.453 nan 8.360 nan 0.000 0.481 40 G N 2.499 111.312 108.800 0.022 0.000 2.225 40 G HA2 -0.354 3.608 3.960 0.005 0.000 0.267 40 G HA3 -0.354 3.608 3.960 0.005 0.000 0.267 40 G C 0.618 175.538 174.900 0.034 0.000 1.024 40 G CA 0.344 45.462 45.100 0.030 0.000 0.784 40 G HN 0.318 nan 8.290 nan 0.000 0.507 41 R N -0.608 119.911 120.500 0.032 0.000 2.546 41 R HA 0.377 4.719 4.340 0.005 0.000 0.320 41 R C 0.276 176.606 176.300 0.050 0.000 1.021 41 R CA -0.020 56.104 56.100 0.039 0.000 1.088 41 R CB 0.735 31.055 30.300 0.033 0.000 1.278 41 R HN 0.388 nan 8.270 nan 0.000 0.557 42 E N 1.200 121.431 120.200 0.053 0.000 2.343 42 E HA 0.366 4.718 4.350 0.005 0.000 0.270 42 E C -1.394 175.259 176.600 0.088 0.000 0.895 42 E CA -1.030 55.409 56.400 0.066 0.000 0.767 42 E CB 1.362 31.086 29.700 0.039 0.000 1.248 42 E HN -0.107 nan 8.360 nan 0.000 0.440 43 R N 3.671 124.238 120.500 0.112 0.000 2.850 43 R HA 0.329 4.672 4.340 0.005 0.000 0.266 43 R C -2.011 174.392 176.300 0.173 0.000 1.782 43 R CA -0.674 55.508 56.100 0.136 0.000 1.310 43 R CB -0.054 30.320 30.300 0.123 0.000 1.337 43 R HN 0.517 nan 8.270 nan 0.000 0.546 44 L N 4.769 126.116 121.223 0.206 0.000 2.369 44 L HA 0.511 4.854 4.340 0.005 0.000 0.279 44 L C -1.373 175.722 176.870 0.376 0.000 1.108 44 L CA 0.326 55.324 54.840 0.263 0.000 0.852 44 L CB 0.282 42.455 42.059 0.189 0.000 1.169 44 L HN 0.616 nan 8.230 nan 0.000 0.452 45 L N 6.403 127.831 121.223 0.342 0.000 2.370 45 L HA 0.698 5.041 4.340 0.005 0.000 0.266 45 L C -0.883 176.224 176.870 0.394 0.000 1.002 45 L CA -0.665 54.342 54.840 0.279 0.000 0.818 45 L CB 1.812 43.975 42.059 0.173 0.000 1.325 45 L HN 0.755 nan 8.230 nan 0.000 0.418 46 W N 1.655 123.051 121.300 0.160 0.000 3.005 46 W HA 0.708 5.370 4.660 0.004 0.000 0.343 46 W C -1.836 174.743 176.519 0.101 0.000 1.243 46 W CA -0.931 56.492 57.345 0.130 0.000 1.186 46 W CB 2.033 31.581 29.460 0.146 0.000 1.453 46 W HN 0.546 nan 8.180 nan 0.000 0.575 47 R N 2.122 122.849 120.500 0.378 0.000 2.522 47 R HA 0.437 4.780 4.340 0.005 0.000 0.283 47 R C -1.896 174.584 176.300 0.301 0.000 1.074 47 R CA -0.826 55.393 56.100 0.198 0.000 0.925 47 R CB 2.240 32.585 30.300 0.075 0.000 1.205 47 R HN 0.515 nan 8.270 nan 0.000 0.436 48 L N 4.500 125.909 121.223 0.310 0.000 2.342 48 L HA 0.270 4.613 4.340 0.005 0.000 0.285 48 L C -0.164 176.770 176.870 0.108 0.000 1.095 48 L CA 0.278 55.258 54.840 0.234 0.000 0.843 48 L CB 0.610 42.828 42.059 0.264 0.000 1.201 48 L HN 0.572 nan 8.230 nan 0.000 0.445 49 E N 5.569 125.809 120.200 0.066 0.000 2.422 49 E HA 0.121 4.474 4.350 0.005 0.000 0.260 49 E C -2.105 174.501 176.600 0.009 0.000 1.108 49 E CA -1.516 54.898 56.400 0.023 0.000 0.943 49 E CB -0.232 29.466 29.700 -0.002 0.000 0.961 49 E HN 0.507 nan 8.360 nan 0.000 0.443 50 P HA -0.031 nan 4.420 nan 0.000 0.264 50 P C -0.884 176.407 177.300 -0.014 0.000 1.183 50 P CA 0.418 63.510 63.100 -0.014 0.000 0.763 50 P CB 0.441 32.126 31.700 -0.025 0.000 0.807 51 A N 4.372 127.185 122.820 -0.011 0.000 2.440 51 A HA 0.307 4.630 4.320 0.005 0.000 0.251 51 A C 0.370 177.945 177.584 -0.016 0.000 1.089 51 A CA -0.349 51.681 52.037 -0.011 0.000 0.779 51 A CB 0.035 19.030 19.000 -0.007 0.000 1.022 51 A HN 0.618 nan 8.150 nan 0.000 0.492 52 R N 3.293 123.783 120.500 -0.017 0.000 2.335 52 R HA 0.557 4.900 4.340 0.005 0.000 0.302 52 R C 0.653 176.944 176.300 -0.015 0.000 1.147 52 R CA -0.058 56.032 56.100 -0.017 0.000 1.111 52 R CB 0.153 30.441 30.300 -0.020 0.000 1.122 52 R HN 1.643 nan 8.270 nan 0.000 0.557 53 G N 2.392 111.184 108.800 -0.013 0.000 2.591 53 G HA2 -0.366 3.597 3.960 0.005 0.000 0.298 53 G HA3 -0.366 3.597 3.960 0.005 0.000 0.298 53 G C 0.357 175.250 174.900 -0.011 0.000 1.195 53 G CA 0.355 45.448 45.100 -0.011 0.000 0.989 53 G HN 0.510 nan 8.290 nan 0.000 0.551 54 L N 1.564 122.780 121.223 -0.011 0.000 2.728 54 L HA 0.294 4.636 4.340 0.005 0.000 0.238 54 L C 0.651 177.513 176.870 -0.015 0.000 1.143 54 L CA -0.361 54.472 54.840 -0.012 0.000 0.937 54 L CB 0.083 42.136 42.059 -0.011 0.000 1.225 54 L HN 0.350 nan 8.230 nan 0.000 0.507 55 E N 1.365 121.556 120.200 -0.015 0.000 2.422 55 E HA 0.116 4.468 4.350 0.005 0.000 0.260 55 E C -2.059 174.528 176.600 -0.021 0.000 1.108 55 E CA -1.821 54.569 56.400 -0.016 0.000 0.943 55 E CB -0.230 29.461 29.700 -0.015 0.000 0.961 55 E HN -0.078 nan 8.360 nan 0.000 0.443 56 P HA 0.060 nan 4.420 nan 0.000 0.261 56 P C -2.356 174.923 177.300 -0.035 0.000 1.183 56 P CA -0.525 62.555 63.100 -0.033 0.000 0.761 56 P CB -0.212 31.472 31.700 -0.027 0.000 0.785 57 P HA 0.071 nan 4.420 nan 0.000 0.271 57 P C -0.744 176.530 177.300 -0.044 0.000 1.216 57 P CA 0.130 63.208 63.100 -0.037 0.000 0.776 57 P CB 0.532 32.209 31.700 -0.038 0.000 0.881 58 V N 4.021 123.916 119.914 -0.033 0.000 2.459 58 V HA 0.312 4.435 4.120 0.005 0.000 0.295 58 V C -0.026 176.059 176.094 -0.014 0.000 1.029 58 V CA -0.532 61.743 62.300 -0.042 0.000 0.874 58 V CB 2.031 33.817 31.823 -0.061 0.000 0.985 58 V HN 0.211 nan 8.190 nan 0.000 0.438 59 V N 6.054 125.954 119.914 -0.022 0.000 2.409 59 V HA 0.424 4.547 4.120 0.005 0.000 0.291 59 V C -0.429 175.679 176.094 0.022 0.000 1.020 59 V CA -0.602 61.717 62.300 0.033 0.000 0.848 59 V CB 1.693 33.510 31.823 -0.011 0.000 0.990 59 V HN 0.667 nan 8.190 nan 0.000 0.430 60 L N 7.248 128.520 121.223 0.082 0.000 2.276 60 L HA 0.661 5.004 4.340 0.005 0.000 0.286 60 L C -0.404 176.565 176.870 0.165 0.000 1.061 60 L CA 0.324 55.204 54.840 0.067 0.000 0.807 60 L CB 1.462 43.543 42.059 0.037 0.000 1.177 60 L HN 0.446 nan 8.230 nan 0.000 0.429 61 V N 5.356 125.365 119.914 0.157 0.000 2.495 61 V HA 0.489 4.612 4.120 0.005 0.000 0.298 61 V C -0.385 175.874 176.094 0.275 0.000 1.031 61 V CA -0.639 61.824 62.300 0.271 0.000 0.871 61 V CB 1.487 33.491 31.823 0.303 0.000 0.988 61 V HN 0.819 nan 8.190 nan 0.000 0.432 62 Q N 2.935 122.907 119.800 0.285 0.000 2.333 62 Q HA 0.729 5.072 4.340 0.005 0.000 0.267 62 Q C -0.690 175.476 176.000 0.276 0.000 1.012 62 Q CA -0.435 55.525 55.803 0.261 0.000 0.824 62 Q CB 2.156 31.020 28.738 0.210 0.000 1.290 62 Q HN 0.974 nan 8.270 nan 0.000 0.449 63 T N 0.007 114.734 114.554 0.289 0.000 2.883 63 T HA 0.435 4.787 4.350 0.005 0.000 0.296 63 T C 0.754 175.621 174.700 0.278 0.000 1.117 63 T CA -0.850 61.393 62.100 0.238 0.000 1.006 63 T CB 0.843 69.804 68.868 0.155 0.000 1.191 63 T HN 0.612 nan 8.240 nan 0.000 0.508 64 L N 0.690 122.045 121.223 0.219 0.000 2.249 64 L HA 0.197 4.539 4.340 0.005 0.000 0.207 64 L C 1.629 178.692 176.870 0.322 0.000 1.090 64 L CA 0.658 55.640 54.840 0.236 0.000 0.802 64 L CB -0.370 41.785 42.059 0.160 0.000 0.947 64 L HN 0.950 nan 8.230 nan 0.000 0.453 65 T N -3.106 111.570 114.554 0.204 0.000 2.952 65 T HA 0.253 4.606 4.350 0.005 0.000 0.286 65 T C -0.205 174.345 174.700 -0.250 0.000 1.024 65 T CA -0.767 61.395 62.100 0.102 0.000 1.029 65 T CB 2.104 70.970 68.868 -0.003 0.000 1.094 65 T HN 0.033 nan 8.240 nan 0.000 0.515 66 E N 2.604 122.440 120.200 -0.606 0.000 2.351 66 E HA 0.201 4.554 4.350 0.005 0.000 0.266 66 E C -1.969 174.185 176.600 -0.743 0.000 1.031 66 E CA -1.701 53.929 56.400 -1.283 0.000 0.911 66 E CB 0.384 29.395 29.700 -1.148 0.000 0.986 66 E HN 0.440 nan 8.360 nan 0.000 0.446 67 P HA 0.120 nan 4.420 nan 0.000 0.277 67 P C -1.015 175.823 177.300 -0.771 0.000 1.240 67 P CA -0.331 62.301 63.100 -0.779 0.000 0.798 67 P CB 1.008 32.116 31.700 -0.987 0.000 0.979 68 D N 1.562 121.524 120.400 -0.729 0.000 2.472 68 D HA 0.186 4.828 4.640 0.005 0.000 0.234 68 D C 0.016 176.042 176.300 -0.458 0.000 1.088 68 D CA -0.492 53.231 54.000 -0.461 0.000 0.882 68 D CB -0.160 40.462 40.800 -0.298 0.000 1.037 68 D HN 0.274 nan 8.370 nan 0.000 0.520 69 W N 2.063 123.306 121.300 -0.094 0.000 3.180 69 W HA -0.001 4.662 4.660 0.005 0.000 0.254 69 W C 2.261 178.736 176.519 -0.074 0.000 1.318 69 W CA 0.118 57.417 57.345 -0.077 0.000 1.608 69 W CB 0.208 29.641 29.460 -0.046 0.000 1.124 69 W HN 0.439 nan 8.180 nan 0.000 0.694 70 S N 0.107 115.854 115.700 0.079 0.000 2.507 70 S HA -0.158 4.315 4.470 0.005 0.000 0.235 70 S C 1.728 176.329 174.600 0.002 0.000 0.988 70 S CA 1.076 59.298 58.200 0.036 0.000 0.944 70 S CB -0.977 62.222 63.200 -0.003 0.000 0.762 70 S HN 0.230 nan 8.310 nan 0.000 0.526 71 V N -0.770 119.130 119.914 -0.023 0.000 3.141 71 V HA 0.320 4.443 4.120 0.005 0.000 0.265 71 V C 0.796 176.853 176.094 -0.062 0.000 1.126 71 V CA 0.180 62.444 62.300 -0.059 0.000 1.141 71 V CB -1.131 30.628 31.823 -0.106 0.000 0.743 71 V HN 0.470 nan 8.190 nan 0.000 0.492 72 L N 1.595 122.808 121.223 -0.018 0.000 2.397 72 L HA 0.368 4.711 4.340 0.005 0.000 0.271 72 L C 0.184 177.015 176.870 -0.065 0.000 1.148 72 L CA -0.444 54.336 54.840 -0.100 0.000 0.825 72 L CB 0.294 42.341 42.059 -0.020 0.000 1.117 72 L HN 0.195 nan 8.230 nan 0.000 0.456 73 D N 1.714 122.052 120.400 -0.103 0.000 2.423 73 D HA 0.035 4.678 4.640 0.005 0.000 0.238 73 D C 0.149 176.482 176.300 0.054 0.000 1.142 73 D CA -0.125 53.867 54.000 -0.013 0.000 0.884 73 D CB 0.592 41.397 40.800 0.008 0.000 1.199 73 D HN 0.500 nan 8.370 nan 0.000 0.438 74 E N -0.357 119.867 120.200 0.039 0.000 2.413 74 E HA 0.296 4.648 4.350 0.005 0.000 0.263 74 E C 0.905 177.540 176.600 0.059 0.000 1.015 74 E CA -0.272 56.153 56.400 0.041 0.000 0.916 74 E CB 0.322 30.033 29.700 0.020 0.000 0.947 74 E HN 0.577 nan 8.360 nan 0.000 0.440 75 G N 2.289 111.119 108.800 0.050 0.000 2.184 75 G HA2 -0.428 3.535 3.960 0.005 0.000 0.264 75 G HA3 -0.428 3.535 3.960 0.005 0.000 0.264 75 G C 0.374 175.307 174.900 0.054 0.000 0.975 75 G CA 0.610 45.731 45.100 0.036 0.000 0.642 75 G HN 0.763 nan 8.290 nan 0.000 0.536 76 Y N 1.237 121.518 120.300 -0.031 0.000 2.200 76 Y HA 0.411 4.964 4.550 0.005 0.000 0.290 76 Y C 1.360 177.229 175.900 -0.052 0.000 1.137 76 Y CA 2.517 60.594 58.100 -0.038 0.000 1.163 76 Y CB 0.083 38.522 38.460 -0.034 0.000 0.988 76 Y HN 1.092 nan 8.280 nan 0.000 0.518 77 A N -0.050 122.796 122.820 0.043 0.000 2.608 77 A HA 0.331 4.653 4.320 0.005 0.000 0.292 77 A C -1.561 176.003 177.584 -0.033 0.000 1.066 77 A CA -0.789 51.210 52.037 -0.063 0.000 0.676 77 A CB 0.638 19.594 19.000 -0.074 0.000 1.277 77 A HN 0.207 nan 8.150 nan 0.000 0.413 78 Q N 1.270 121.037 119.800 -0.055 0.000 2.314 78 Q HA 0.532 4.875 4.340 0.005 0.000 0.257 78 Q C -1.300 174.641 176.000 -0.099 0.000 0.975 78 Q CA -0.336 55.411 55.803 -0.093 0.000 0.933 78 Q CB 0.818 29.504 28.738 -0.087 0.000 1.195 78 Q HN 0.570 nan 8.270 nan 0.000 0.426 79 V N 6.105 125.928 119.914 -0.152 0.000 2.385 79 V HA 0.260 4.383 4.120 0.005 0.000 0.269 79 V C -0.283 175.710 176.094 -0.168 0.000 1.043 79 V CA -0.303 61.906 62.300 -0.152 0.000 0.906 79 V CB 0.105 31.848 31.823 -0.132 0.000 0.995 79 V HN 0.655 nan 8.190 nan 0.000 0.467 80 F N 5.807 125.698 119.950 -0.098 0.000 2.396 80 F HA 0.390 4.919 4.527 0.004 0.000 0.343 80 F C -1.654 174.154 175.800 0.013 0.000 1.104 80 F CA -2.265 55.715 58.000 -0.033 0.000 1.161 80 F CB 0.855 39.834 39.000 -0.034 0.000 1.146 80 F HN 0.345 nan 8.300 nan 0.000 0.522 81 P HA -0.043 nan 4.420 nan 0.000 0.255 81 P C -2.470 174.984 177.300 0.258 0.000 1.161 81 P CA -0.460 62.755 63.100 0.191 0.000 0.768 81 P CB -0.172 31.624 31.700 0.161 0.000 0.746 82 P HA 0.052 nan 4.420 nan 0.000 0.265 82 P C -0.463 177.135 177.300 0.497 0.000 1.193 82 P CA 0.470 63.834 63.100 0.439 0.000 0.765 82 P CB 0.554 32.537 31.700 0.473 0.000 0.823 83 K N 4.745 125.381 120.400 0.393 0.000 2.270 83 K HA 0.467 4.790 4.320 0.005 0.000 0.255 83 K C -2.579 174.029 176.600 0.015 0.000 0.936 83 K CA -2.227 54.186 56.287 0.209 0.000 0.809 83 K CB 1.235 33.807 32.500 0.120 0.000 1.131 83 K HN 0.237 nan 8.250 nan 0.000 0.427 84 P HA 0.020 nan 4.420 nan 0.000 0.271 84 P C -1.198 175.944 177.300 -0.264 0.000 1.216 84 P CA -0.097 62.580 63.100 -0.705 0.000 0.776 84 P CB 0.300 31.639 31.700 -0.602 0.000 0.881 85 F N 3.805 123.386 119.950 -0.616 0.000 2.610 85 F HA 0.346 4.875 4.527 0.004 0.000 0.355 85 F C -0.784 174.652 175.800 -0.606 0.000 1.140 85 F CA -0.497 57.263 58.000 -0.401 0.000 1.037 85 F CB 0.536 39.411 39.000 -0.208 0.000 1.287 85 F HN 0.334 nan 8.300 nan 0.000 0.457 86 H N 6.440 125.263 119.070 -0.413 0.000 2.607 86 H HA 0.268 4.826 4.556 0.004 0.000 0.248 86 H C -2.387 172.696 175.328 -0.408 0.000 1.355 86 H CA -1.292 54.505 56.048 -0.419 0.000 1.524 86 H CB 0.734 30.356 29.762 -0.233 0.000 1.563 86 H HN 0.447 nan 8.280 nan 0.000 0.509 87 P HA 0.183 nan 4.420 nan 0.000 0.268 87 P C -0.195 177.024 177.300 -0.135 0.000 1.205 87 P CA -0.405 62.515 63.100 -0.300 0.000 0.771 87 P CB 1.239 32.721 31.700 -0.364 0.000 0.858 88 A N 4.760 127.544 122.820 -0.060 0.000 2.391 88 A HA 0.459 4.782 4.320 0.005 0.000 0.316 88 A C 0.209 177.778 177.584 -0.026 0.000 1.381 88 A CA -0.652 51.360 52.037 -0.041 0.000 0.998 88 A CB -0.480 18.506 19.000 -0.024 0.000 1.147 88 A HN 0.534 nan 8.150 nan 0.000 0.545 89 L N 3.553 124.752 121.223 -0.039 0.000 2.322 89 L HA 0.594 4.936 4.340 0.005 0.000 0.279 89 L C 0.128 176.973 176.870 -0.042 0.000 1.036 89 L CA -0.764 54.058 54.840 -0.030 0.000 0.807 89 L CB 1.551 43.581 42.059 -0.050 0.000 1.226 89 L HN 0.687 nan 8.230 nan 0.000 0.433 90 K N 1.490 121.871 120.400 -0.033 0.000 2.477 90 K HA 0.599 4.922 4.320 0.005 0.000 0.255 90 K C -3.048 173.528 176.600 -0.040 0.000 0.952 90 K CA -2.309 53.956 56.287 -0.038 0.000 0.826 90 K CB 1.562 34.046 32.500 -0.026 0.000 1.331 90 K HN 0.070 nan 8.250 nan 0.000 0.437 91 P HA 0.019 nan 4.420 nan 0.000 0.264 91 P C 0.736 178.019 177.300 -0.029 0.000 1.193 91 P CA 1.551 64.623 63.100 -0.046 0.000 0.763 91 P CB 0.267 31.941 31.700 -0.044 0.000 0.810 92 G N 1.747 110.533 108.800 -0.024 0.000 2.205 92 G HA2 -0.315 3.647 3.960 0.005 0.000 0.261 92 G HA3 -0.315 3.647 3.960 0.005 0.000 0.261 92 G C 0.341 175.237 174.900 -0.007 0.000 0.980 92 G CA -0.010 45.082 45.100 -0.013 0.000 0.632 92 G HN 0.671 nan 8.290 nan 0.000 0.533 93 Q N 0.936 120.735 119.800 -0.002 0.000 2.274 93 Q HA 0.348 4.691 4.340 0.005 0.000 0.280 93 Q C 0.406 176.417 176.000 0.018 0.000 1.047 93 Q CA -0.027 55.781 55.803 0.008 0.000 0.907 93 Q CB 0.244 28.992 28.738 0.017 0.000 1.171 93 Q HN 0.540 nan 8.270 nan 0.000 0.381 94 R N 4.103 124.600 120.500 -0.004 0.000 2.312 94 R HA 0.529 4.871 4.340 0.005 0.000 0.311 94 R C -0.761 175.529 176.300 -0.017 0.000 1.004 94 R CA -0.319 55.765 56.100 -0.026 0.000 0.902 94 R CB 0.831 31.085 30.300 -0.076 0.000 1.073 94 R HN 0.557 nan 8.270 nan 0.000 0.457 95 L N 2.282 123.502 121.223 -0.005 0.000 2.409 95 L HA 0.556 4.898 4.340 0.005 0.000 0.262 95 L C -0.093 176.787 176.870 0.018 0.000 0.992 95 L CA -1.088 53.761 54.840 0.014 0.000 0.817 95 L CB 2.388 44.483 42.059 0.061 0.000 1.350 95 L HN 0.430 nan 8.230 nan 0.000 0.411 96 R N 1.360 121.863 120.500 0.005 0.000 2.500 96 R HA 0.679 5.022 4.340 0.005 0.000 0.275 96 R C -1.101 175.251 176.300 0.086 0.000 1.051 96 R CA -0.312 55.784 56.100 -0.006 0.000 1.088 96 R CB 1.123 31.390 30.300 -0.056 0.000 1.063 96 R HN 0.504 nan 8.270 nan 0.000 0.511 97 F N -1.272 118.634 119.950 -0.073 0.000 2.626 97 F HA 0.643 5.173 4.527 0.005 0.000 0.311 97 F C -1.124 174.660 175.800 -0.027 0.000 1.088 97 F CA -1.349 56.604 58.000 -0.079 0.000 0.949 97 F CB 1.706 40.616 39.000 -0.149 0.000 1.322 97 F HN 0.324 nan 8.300 nan 0.000 0.461 98 R N 2.763 123.290 120.500 0.045 0.000 2.604 98 R HA 0.797 5.140 4.340 0.005 0.000 0.281 98 R C -2.576 173.843 176.300 0.197 0.000 1.020 98 R CA -0.942 55.158 56.100 -0.001 0.000 0.899 98 R CB 2.150 32.433 30.300 -0.029 0.000 1.205 98 R HN 0.990 nan 8.270 nan 0.000 0.450 99 L N 3.348 124.725 121.223 0.257 0.000 2.562 99 L HA 0.484 4.827 4.340 0.005 0.000 0.266 99 L C -1.582 175.458 176.870 0.283 0.000 0.949 99 L CA -0.349 54.660 54.840 0.282 0.000 0.879 99 L CB 1.804 44.076 42.059 0.355 0.000 1.278 99 L HN 0.704 nan 8.230 nan 0.000 0.404 100 R N 4.003 124.590 120.500 0.145 0.000 2.229 100 R HA 0.896 5.238 4.340 0.005 0.000 0.328 100 R C -1.021 175.333 176.300 0.090 0.000 1.009 100 R CA 0.182 56.322 56.100 0.066 0.000 0.864 100 R CB 1.115 31.403 30.300 -0.020 0.000 1.085 100 R HN 0.885 nan 8.270 nan 0.000 0.453 101 A N 3.451 126.343 122.820 0.121 0.000 2.569 101 A HA 0.340 4.662 4.320 0.005 0.000 0.290 101 A C -1.443 176.100 177.584 -0.068 0.000 1.136 101 A CA -0.904 51.206 52.037 0.123 0.000 0.710 101 A CB 1.692 20.939 19.000 0.411 0.000 1.303 101 A HN 0.808 nan 8.150 nan 0.000 0.413 102 N N 0.981 119.595 118.700 -0.143 0.000 2.546 102 N HA 0.345 5.088 4.740 0.005 0.000 0.238 102 N C -2.605 172.526 175.510 -0.632 0.000 0.984 102 N CA -1.597 51.286 53.050 -0.277 0.000 0.935 102 N CB 1.227 39.623 38.487 -0.151 0.000 1.122 102 N HN 0.116 nan 8.380 nan 0.000 0.510 103 P HA 0.097 nan 4.420 nan 0.000 0.238 103 P C -1.040 175.546 177.300 -1.190 0.000 1.679 103 P CA 0.277 62.371 63.100 -1.676 0.000 1.080 103 P CB -0.082 31.147 31.700 -0.785 0.000 1.961 104 A N 0.872 123.189 122.820 -0.839 0.000 2.536 104 A HA 0.496 4.819 4.320 0.005 0.000 0.293 104 A C 0.776 178.482 177.584 0.203 0.000 1.119 104 A CA -0.550 51.384 52.037 -0.172 0.000 0.654 104 A CB 0.808 19.735 19.000 -0.123 0.000 1.291 104 A HN 0.019 nan 8.150 nan 0.000 0.439 105 K N -0.229 120.280 120.400 0.182 0.000 2.044 105 K HA 0.128 4.451 4.320 0.005 0.000 0.204 105 K C 0.704 177.379 176.600 0.125 0.000 1.049 105 K CA 1.637 58.034 56.287 0.183 0.000 0.945 105 K CB -0.035 32.539 32.500 0.124 0.000 0.724 105 K HN 0.615 nan 8.250 nan 0.000 0.440 106 R N -0.871 119.675 120.500 0.077 0.000 2.869 106 R HA 0.388 4.731 4.340 0.005 0.000 0.263 106 R C -0.484 175.832 176.300 0.026 0.000 1.066 106 R CA -1.021 55.110 56.100 0.052 0.000 0.960 106 R CB 0.928 31.253 30.300 0.043 0.000 1.221 106 R HN -0.050 nan 8.270 nan 0.000 0.474 118 T N 1.312 115.883 114.554 0.028 0.000 2.720 118 T HA -0.024 4.329 4.350 0.005 0.000 0.268 118 T C -0.969 173.751 174.700 0.034 0.000 1.037 118 T CA 1.880 63.996 62.100 0.027 0.000 1.144 118 T CB -0.430 68.445 68.868 0.012 0.000 0.864 118 T HN 0.312 nan 8.240 nan 0.000 0.444 119 P HA 0.116 nan 4.420 nan 0.000 0.217 119 P C 1.338 178.688 177.300 0.083 0.000 1.150 119 P CA 1.226 64.350 63.100 0.039 0.000 0.832 119 P CB -0.225 31.487 31.700 0.021 0.000 0.787 120 A N -0.269 122.594 122.820 0.072 0.000 2.016 120 A HA -0.146 4.177 4.320 0.005 0.000 0.217 120 A C 2.068 179.716 177.584 0.106 0.000 1.162 120 A CA 1.223 53.310 52.037 0.084 0.000 0.662 120 A CB -0.946 18.089 19.000 0.058 0.000 0.812 120 A HN 0.146 nan 8.150 nan 0.000 0.450 121 E N -0.019 120.241 120.200 0.099 0.000 2.152 121 E HA -0.140 4.213 4.350 0.005 0.000 0.192 121 E C 1.883 178.594 176.600 0.185 0.000 0.983 121 E CA 1.051 57.522 56.400 0.118 0.000 0.818 121 E CB -0.075 29.675 29.700 0.084 0.000 0.758 121 E HN 0.576 nan 8.360 nan 0.000 0.467 122 K N 0.357 120.873 120.400 0.192 0.000 2.057 122 K HA -0.089 4.234 4.320 0.005 0.000 0.206 122 K C 2.136 179.014 176.600 0.462 0.000 1.050 122 K CA 0.963 57.441 56.287 0.319 0.000 0.935 122 K CB 0.003 32.647 32.500 0.239 0.000 0.715 122 K HN -0.038 nan 8.250 nan 0.000 0.439 123 V N 1.369 121.489 119.914 0.343 0.000 2.358 123 V HA -0.230 3.892 4.120 0.005 0.000 0.246 123 V C 2.318 178.493 176.094 0.135 0.000 1.047 123 V CA 1.957 64.403 62.300 0.244 0.000 1.035 123 V CB -0.598 31.343 31.823 0.197 0.000 0.658 123 V HN 0.350 nan 8.190 nan 0.000 0.452 124 A N -0.701 122.209 122.820 0.149 0.000 1.908 124 A HA -0.303 4.020 4.320 0.005 0.000 0.218 124 A C 1.972 179.620 177.584 0.107 0.000 1.181 124 A CA 2.114 54.213 52.037 0.103 0.000 0.627 124 A CB -0.981 18.083 19.000 0.106 0.000 0.818 124 A HN 0.758 nan 8.150 nan 0.000 0.445 125 W N 0.392 121.692 121.300 0.001 0.000 2.335 125 W HA -0.170 4.492 4.660 0.004 0.000 0.311 125 W C 1.720 178.189 176.519 -0.083 0.000 1.213 125 W CA 1.837 59.174 57.345 -0.013 0.000 1.274 125 W CB -0.371 29.108 29.460 0.032 0.000 1.148 125 W HN 0.296 nan 8.180 nan 0.000 0.498 126 L N 1.498 122.712 121.223 -0.016 0.000 2.012 126 L HA -0.211 4.132 4.340 0.005 0.000 0.210 126 L C 2.338 178.960 176.870 -0.415 0.000 1.073 126 L CA 2.421 57.004 54.840 -0.429 0.000 0.748 126 L CB -1.166 40.526 42.059 -0.611 0.000 0.891 126 L HN 0.104 nan 8.230 nan 0.000 0.431 127 E N -0.810 119.249 120.200 -0.234 0.000 2.070 127 E HA -0.258 4.095 4.350 0.005 0.000 0.197 127 E C 2.305 178.780 176.600 -0.208 0.000 1.004 127 E CA 1.059 57.351 56.400 -0.179 0.000 0.805 127 E CB -0.195 29.455 29.700 -0.083 0.000 0.744 127 E HN 0.341 nan 8.360 nan 0.000 0.451 128 R N 0.743 121.103 120.500 -0.233 0.000 2.075 128 R HA -0.049 4.294 4.340 0.005 0.000 0.232 128 R C 2.209 178.327 176.300 -0.304 0.000 1.126 128 R CA 0.987 56.950 56.100 -0.228 0.000 0.963 128 R CB -0.265 29.915 30.300 -0.201 0.000 0.858 128 R HN 0.109 nan 8.270 nan 0.000 0.435 129 R N 0.508 120.702 120.500 -0.510 0.000 2.081 129 R HA -0.060 4.283 4.340 0.005 0.000 0.235 129 R C 2.452 178.563 176.300 -0.315 0.000 1.131 129 R CA 0.969 56.760 56.100 -0.514 0.000 0.960 129 R CB -0.873 28.890 30.300 -0.895 0.000 0.856 129 R HN 0.270 nan 8.270 nan 0.000 0.436 130 L N 0.738 121.775 121.223 -0.311 0.000 2.017 130 L HA -0.158 4.185 4.340 0.005 0.000 0.208 130 L C 2.359 179.187 176.870 -0.069 0.000 1.073 130 L CA 1.447 56.184 54.840 -0.172 0.000 0.745 130 L CB -0.438 41.467 42.059 -0.256 0.000 0.894 130 L HN 0.219 nan 8.230 nan 0.000 0.432 131 E N -0.298 119.836 120.200 -0.110 0.000 2.077 131 E HA -0.209 4.144 4.350 0.005 0.000 0.193 131 E C 2.121 178.670 176.600 -0.084 0.000 0.989 131 E CA 0.915 57.267 56.400 -0.080 0.000 0.800 131 E CB 0.016 29.667 29.700 -0.082 0.000 0.746 131 E HN 0.368 nan 8.360 nan 0.000 0.452 132 E N -0.062 120.076 120.200 -0.104 0.000 2.204 132 E HA -0.102 4.251 4.350 0.005 0.000 0.195 132 E C 1.966 178.519 176.600 -0.079 0.000 0.990 132 E CA 0.987 57.332 56.400 -0.091 0.000 0.821 132 E CB -0.201 29.436 29.700 -0.104 0.000 0.750 132 E HN 0.315 nan 8.360 nan 0.000 0.477 133 G N -0.464 108.296 108.800 -0.066 0.000 2.985 133 G HA2 0.192 4.155 3.960 0.005 0.000 0.209 133 G HA3 0.192 4.155 3.960 0.005 0.000 0.209 133 G C 1.031 175.865 174.900 -0.109 0.000 1.165 133 G CA 0.377 45.457 45.100 -0.033 0.000 0.776 133 G HN 0.370 nan 8.290 nan 0.000 0.541 134 G N -1.393 107.319 108.800 -0.148 0.000 2.157 134 G HA2 -0.241 3.722 3.960 0.005 0.000 0.239 134 G HA3 -0.241 3.722 3.960 0.005 0.000 0.239 134 G C 0.055 174.718 174.900 -0.394 0.000 0.982 134 G CA -0.001 44.931 45.100 -0.280 0.000 0.650 134 G HN 0.295 nan 8.290 nan 0.000 0.527 135 F N -0.506 119.371 119.950 -0.122 0.000 2.613 135 F HA 0.894 5.424 4.527 0.004 0.000 0.342 135 F C 0.696 176.411 175.800 -0.142 0.000 1.066 135 F CA -1.066 56.851 58.000 -0.138 0.000 1.002 135 F CB 1.689 40.574 39.000 -0.191 0.000 1.319 135 F HN 0.103 nan 8.300 nan 0.000 0.495 136 R N 1.390 121.952 120.500 0.103 0.000 2.515 136 R HA 0.474 4.817 4.340 0.005 0.000 0.278 136 R C -2.041 174.250 176.300 -0.014 0.000 1.107 136 R CA -0.858 55.247 56.100 0.009 0.000 0.945 136 R CB 1.354 31.658 30.300 0.007 0.000 1.219 136 R HN 0.599 nan 8.270 nan 0.000 0.434 137 L N 4.572 125.773 121.223 -0.037 0.000 2.453 137 L HA 0.219 4.561 4.340 0.005 0.000 0.272 137 L C -0.176 176.742 176.870 0.080 0.000 1.182 137 L CA 0.466 55.312 54.840 0.011 0.000 0.858 137 L CB 0.619 42.695 42.059 0.029 0.000 1.120 137 L HN 0.581 nan 8.230 nan 0.000 0.474 138 L N 3.913 125.212 121.223 0.127 0.000 2.464 138 L HA 0.207 4.550 4.340 0.005 0.000 0.264 138 L C 0.293 177.334 176.870 0.284 0.000 1.199 138 L CA -0.242 54.690 54.840 0.153 0.000 0.818 138 L CB 0.391 42.475 42.059 0.041 0.000 1.102 138 L HN 0.597 nan 8.230 nan 0.000 0.473 139 E N 0.698 121.056 120.200 0.263 0.000 2.151 139 E HA 0.410 4.763 4.350 0.005 0.000 0.275 139 E C -0.189 176.590 176.600 0.299 0.000 0.936 139 E CA -0.444 56.096 56.400 0.234 0.000 0.777 139 E CB 1.896 31.674 29.700 0.130 0.000 1.108 139 E HN 0.726 nan 8.360 nan 0.000 0.401 140 G N 1.228 110.129 108.800 0.169 0.000 2.705 140 G HA2 0.093 4.055 3.960 0.005 0.000 0.299 140 G HA3 0.093 4.055 3.960 0.005 0.000 0.299 140 G C 0.570 175.432 174.900 -0.064 0.000 1.315 140 G CA -0.519 44.556 45.100 -0.042 0.000 1.045 140 G HN 0.684 nan 8.290 nan 0.000 0.517 141 E N -1.191 118.941 120.200 -0.114 0.000 2.472 141 E HA -0.035 4.318 4.350 0.005 0.000 0.200 141 E C 1.101 177.654 176.600 -0.077 0.000 1.046 141 E CA 0.580 56.939 56.400 -0.069 0.000 0.871 141 E CB 0.113 29.775 29.700 -0.063 0.000 0.806 141 E HN 0.348 nan 8.360 nan 0.000 0.533 142 R N 0.493 120.922 120.500 -0.118 0.000 2.690 142 R HA 0.281 4.624 4.340 0.005 0.000 0.419 142 R C -0.031 176.226 176.300 -0.072 0.000 1.090 142 R CA 0.151 56.195 56.100 -0.094 0.000 1.064 142 R CB 1.370 31.601 30.300 -0.116 0.000 1.391 142 R HN 0.270 nan 8.270 nan 0.000 0.586 143 G N 1.627 110.401 108.800 -0.043 0.000 2.548 143 G HA2 -0.208 3.755 3.960 0.005 0.000 0.208 143 G HA3 -0.208 3.755 3.960 0.005 0.000 0.208 143 G C -2.611 172.303 174.900 0.022 0.000 1.308 143 G CA -1.300 43.797 45.100 -0.004 0.000 0.924 143 G HN 0.033 nan 8.290 nan 0.000 0.540 144 P HA 0.081 nan 4.420 nan 0.000 0.261 144 P C -0.076 177.322 177.300 0.163 0.000 1.173 144 P CA 0.199 63.373 63.100 0.123 0.000 0.760 144 P CB 0.347 32.111 31.700 0.106 0.000 0.783 145 W N 6.702 128.046 121.300 0.074 0.000 1.828 145 W HA 0.373 5.036 4.660 0.004 0.000 0.470 145 W C -0.936 175.653 176.519 0.116 0.000 0.786 145 W CA 0.462 57.855 57.345 0.080 0.000 1.816 145 W CB -0.185 29.322 29.460 0.078 0.000 1.798 145 W HN 0.062 nan 8.180 nan 0.000 0.252 146 V N 5.160 125.247 119.914 0.288 0.000 3.077 146 V HA 0.415 4.537 4.120 0.005 0.000 0.299 146 V C -1.259 174.936 176.094 0.169 0.000 1.276 146 V CA -0.678 61.781 62.300 0.266 0.000 0.993 146 V CB 2.482 34.512 31.823 0.346 0.000 1.076 146 V HN 0.330 nan 8.190 nan 0.000 0.434 147 Q N 5.024 124.909 119.800 0.142 0.000 2.389 147 Q HA 0.656 4.999 4.340 0.005 0.000 0.277 147 Q C -1.464 174.585 176.000 0.081 0.000 1.082 147 Q CA -0.949 54.906 55.803 0.087 0.000 0.810 147 Q CB 2.927 31.680 28.738 0.025 0.000 1.374 147 Q HN 0.699 nan 8.270 nan 0.000 0.422 148 I N 3.405 123.988 120.570 0.022 0.000 2.291 148 I HA 0.068 4.241 4.170 0.005 0.000 0.292 148 I C 0.882 176.938 176.117 -0.102 0.000 1.064 148 I CA -0.311 60.928 61.300 -0.101 0.000 1.269 148 I CB 0.564 38.478 38.000 -0.144 0.000 1.418 148 I HN 0.644 nan 8.210 nan 0.000 0.485 149 L N 4.813 125.970 121.223 -0.110 0.000 2.240 149 L HA 0.080 4.423 4.340 0.005 0.000 0.211 149 L C 0.889 177.697 176.870 -0.103 0.000 1.106 149 L CA 0.876 55.663 54.840 -0.088 0.000 0.793 149 L CB -0.191 41.823 42.059 -0.075 0.000 0.927 149 L HN 0.638 nan 8.230 nan 0.000 0.446 150 Q N -0.345 119.366 119.800 -0.149 0.000 2.320 150 Q HA 0.214 4.557 4.340 0.005 0.000 0.272 150 Q C -1.848 174.023 176.000 -0.214 0.000 1.023 150 Q CA -0.492 55.222 55.803 -0.148 0.000 0.855 150 Q CB 2.724 31.390 28.738 -0.119 0.000 1.367 150 Q HN -0.118 nan 8.270 nan 0.000 0.406 151 D N 2.300 122.583 120.400 -0.196 0.000 2.473 151 D HA 0.461 5.103 4.640 0.005 0.000 0.253 151 D C -1.364 174.786 176.300 -0.250 0.000 1.233 151 D CA 0.260 54.105 54.000 -0.257 0.000 0.908 151 D CB 1.950 42.620 40.800 -0.217 0.000 1.170 151 D HN 0.573 nan 8.370 nan 0.000 0.558 152 T N 1.515 115.868 114.554 -0.335 0.000 2.598 152 T HA 0.662 5.014 4.350 0.005 0.000 0.289 152 T C -1.601 172.780 174.700 -0.530 0.000 1.056 152 T CA -0.332 61.596 62.100 -0.286 0.000 1.088 152 T CB 0.488 69.297 68.868 -0.099 0.000 1.519 152 T HN 0.120 nan 8.240 nan 0.000 0.488 153 F N 0.845 120.766 119.950 -0.048 0.000 2.565 153 F HA 0.671 5.201 4.527 0.004 0.000 0.313 153 F C -0.337 175.447 175.800 -0.026 0.000 1.091 153 F CA -0.895 57.079 58.000 -0.043 0.000 0.915 153 F CB 1.765 40.743 39.000 -0.037 0.000 1.208 153 F HN 0.314 nan 8.300 nan 0.000 0.453 154 L N 1.941 123.260 121.223 0.161 0.000 2.343 154 L HA 0.482 4.825 4.340 0.005 0.000 0.275 154 L C -0.003 176.935 176.870 0.112 0.000 1.056 154 L CA -0.517 54.386 54.840 0.105 0.000 0.804 154 L CB 1.761 43.858 42.059 0.063 0.000 1.203 154 L HN 0.674 nan 8.230 nan 0.000 0.440 171 V N 2.271 122.311 119.914 0.210 0.000 2.370 171 V HA 0.254 4.376 4.120 0.005 0.000 0.279 171 V C 0.513 176.725 176.094 0.196 0.000 1.029 171 V CA -0.533 61.872 62.300 0.175 0.000 0.870 171 V CB 1.631 33.491 31.823 0.062 0.000 0.984 171 V HN 0.662 nan 8.190 nan 0.000 0.451 172 Q N 3.192 123.044 119.800 0.088 0.000 2.300 172 Q HA 0.439 4.782 4.340 0.005 0.000 0.280 172 Q C -0.132 175.687 176.000 -0.301 0.000 1.033 172 Q CA -0.011 55.578 55.803 -0.358 0.000 0.903 172 Q CB 0.788 29.324 28.738 -0.338 0.000 1.195 172 Q HN 0.930 nan 8.270 nan 0.000 0.386 173 A N 4.481 127.075 122.820 -0.376 0.000 2.340 173 A HA 0.537 4.860 4.320 0.005 0.000 0.297 173 A C -1.274 176.123 177.584 -0.313 0.000 1.195 173 A CA -0.613 51.268 52.037 -0.260 0.000 0.769 173 A CB 1.163 20.060 19.000 -0.172 0.000 1.163 173 A HN 0.515 nan 8.150 nan 0.000 0.472 174 V N 3.478 123.198 119.914 -0.322 0.000 2.384 174 V HA 0.364 4.487 4.120 0.005 0.000 0.287 174 V C -0.518 175.295 176.094 -0.470 0.000 1.020 174 V CA -0.525 61.491 62.300 -0.473 0.000 0.850 174 V CB 1.424 32.845 31.823 -0.671 0.000 0.987 174 V HN 0.793 nan 8.190 nan 0.000 0.436 175 L N 6.542 127.526 121.223 -0.398 0.000 2.255 175 L HA 0.589 4.932 4.340 0.005 0.000 0.289 175 L C -0.812 175.906 176.870 -0.254 0.000 1.046 175 L CA 0.363 55.067 54.840 -0.228 0.000 0.816 175 L CB 0.080 42.057 42.059 -0.135 0.000 1.197 175 L HN 0.418 nan 8.230 nan 0.000 0.427 176 F N 3.443 123.411 119.950 0.030 0.000 2.422 176 F HA 0.600 5.130 4.527 0.004 0.000 0.333 176 F C 0.389 176.108 175.800 -0.135 0.000 1.095 176 F CA -0.461 57.562 58.000 0.039 0.000 1.038 176 F CB 1.412 40.552 39.000 0.232 0.000 1.156 176 F HN 0.443 nan 8.300 nan 0.000 0.483 177 E N 0.893 121.044 120.200 -0.081 0.000 2.304 177 E HA 0.648 5.000 4.350 0.005 0.000 0.277 177 E C -0.571 175.728 176.600 -0.501 0.000 0.898 177 E CA -0.483 55.657 56.400 -0.434 0.000 0.764 177 E CB 2.070 31.647 29.700 -0.205 0.000 1.216 177 E HN 0.841 nan 8.360 nan 0.000 0.419 178 G N 2.820 111.060 108.800 -0.933 0.000 2.474 178 G HA2 0.370 4.332 3.960 0.005 0.000 0.234 178 G HA3 0.370 4.332 3.960 0.005 0.000 0.234 178 G C -1.428 173.374 174.900 -0.163 0.000 1.204 178 G CA -0.809 44.119 45.100 -0.287 0.000 0.939 178 G HN 0.405 nan 8.290 nan 0.000 0.491 179 R N -0.463 120.130 120.500 0.155 0.000 2.686 179 R HA 0.697 5.039 4.340 0.005 0.000 0.283 179 R C -0.985 175.408 176.300 0.154 0.000 0.978 179 R CA -0.614 55.486 56.100 0.001 0.000 0.897 179 R CB 2.130 32.042 30.300 -0.646 0.000 1.192 179 R HN 0.655 nan 8.270 nan 0.000 0.457 180 L N -1.568 119.703 121.223 0.080 0.000 2.389 180 L HA 0.711 5.053 4.340 0.005 0.000 0.249 180 L C -0.867 176.007 176.870 0.007 0.000 1.083 180 L CA -0.886 53.950 54.840 -0.007 0.000 0.876 180 L CB 1.284 43.223 42.059 -0.200 0.000 1.489 180 L HN 0.704 nan 8.230 nan 0.000 0.412 181 E N -0.670 119.559 120.200 0.049 0.000 2.340 181 E HA 0.684 5.037 4.350 0.005 0.000 0.273 181 E C -1.505 175.181 176.600 0.145 0.000 0.891 181 E CA -1.164 55.278 56.400 0.070 0.000 0.757 181 E CB 2.347 32.060 29.700 0.022 0.000 1.231 181 E HN 0.410 nan 8.360 nan 0.000 0.439 182 V N 3.082 123.059 119.914 0.106 0.000 2.555 182 V HA 0.023 4.146 4.120 0.005 0.000 0.286 182 V C 0.741 176.788 176.094 -0.078 0.000 1.044 182 V CA -0.111 62.181 62.300 -0.014 0.000 1.026 182 V CB 1.105 32.898 31.823 -0.050 0.000 0.981 182 V HN 0.751 nan 8.190 nan 0.000 0.480 183 V N 3.064 122.889 119.914 -0.149 0.000 2.599 183 V HA 0.142 4.265 4.120 0.005 0.000 0.237 183 V C 0.519 176.530 176.094 -0.138 0.000 1.081 183 V CA 0.732 62.964 62.300 -0.113 0.000 1.107 183 V CB 0.153 31.917 31.823 -0.099 0.000 0.808 183 V HN 0.949 nan 8.190 nan 0.000 0.486 184 D N -0.651 119.629 120.400 -0.201 0.000 2.462 184 D HA 0.346 4.989 4.640 0.005 0.000 0.245 184 D C -2.021 174.138 176.300 -0.236 0.000 1.122 184 D CA -1.806 52.086 54.000 -0.179 0.000 0.864 184 D CB 2.336 43.044 40.800 -0.153 0.000 1.098 184 D HN -0.028 nan 8.370 nan 0.000 0.541 185 P HA -0.196 nan 4.420 nan 0.000 0.216 185 P C 1.024 178.220 177.300 -0.172 0.000 1.157 185 P CA 1.005 63.997 63.100 -0.179 0.000 0.880 185 P CB 0.323 31.953 31.700 -0.115 0.000 0.791 186 E N -0.645 119.474 120.200 -0.135 0.000 2.047 186 E HA -0.134 4.219 4.350 0.005 0.000 0.191 186 E C 2.145 178.672 176.600 -0.122 0.000 0.987 186 E CA 1.134 57.469 56.400 -0.108 0.000 0.799 186 E CB -0.538 29.114 29.700 -0.080 0.000 0.752 186 E HN 0.299 nan 8.360 nan 0.000 0.449 187 R N 0.432 120.843 120.500 -0.149 0.000 2.092 187 R HA -0.013 4.330 4.340 0.005 0.000 0.231 187 R C 2.322 178.493 176.300 -0.216 0.000 1.119 187 R CA 1.024 57.034 56.100 -0.150 0.000 0.970 187 R CB -0.286 29.925 30.300 -0.149 0.000 0.864 187 R HN 0.090 nan 8.270 nan 0.000 0.440 188 A N 1.415 124.002 122.820 -0.389 0.000 1.877 188 A HA -0.173 4.150 4.320 0.005 0.000 0.216 188 A C 2.091 179.542 177.584 -0.223 0.000 1.186 188 A CA 1.113 52.727 52.037 -0.705 0.000 0.620 188 A CB -0.475 17.838 19.000 -1.145 0.000 0.822 188 A HN 0.232 nan 8.150 nan 0.000 0.443 189 L N -0.192 120.946 121.223 -0.143 0.000 2.017 189 L HA -0.053 4.290 4.340 0.005 0.000 0.208 189 L C 2.667 179.539 176.870 0.003 0.000 1.073 189 L CA 2.251 57.066 54.840 -0.043 0.000 0.745 189 L CB -0.854 41.164 42.059 -0.068 0.000 0.894 189 L HN 0.342 nan 8.230 nan 0.000 0.432 190 A N -1.596 121.212 122.820 -0.019 0.000 1.940 190 A HA -0.221 4.102 4.320 0.005 0.000 0.219 190 A C 2.266 179.877 177.584 0.045 0.000 1.176 190 A CA 2.343 54.385 52.037 0.009 0.000 0.631 190 A CB -1.239 17.754 19.000 -0.012 0.000 0.814 190 A HN 0.528 nan 8.150 nan 0.000 0.446 191 T N 0.461 115.051 114.554 0.059 0.000 2.746 191 T HA -0.079 4.274 4.350 0.005 0.000 0.267 191 T C 1.787 176.583 174.700 0.161 0.000 1.039 191 T CA 1.428 63.600 62.100 0.120 0.000 1.142 191 T CB -0.372 68.614 68.868 0.197 0.000 0.866 191 T HN 0.388 nan 8.240 nan 0.000 0.444 192 L N 0.309 121.656 121.223 0.205 0.000 2.046 192 L HA -0.079 4.264 4.340 0.005 0.000 0.208 192 L C 2.891 179.864 176.870 0.171 0.000 1.077 192 L CA 1.400 56.366 54.840 0.210 0.000 0.747 192 L CB -0.454 41.758 42.059 0.255 0.000 0.896 192 L HN 0.161 nan 8.230 nan 0.000 0.432 193 R N -0.600 119.979 120.500 0.131 0.000 2.115 193 R HA -0.114 4.229 4.340 0.005 0.000 0.226 193 R C 2.400 178.768 176.300 0.113 0.000 1.100 193 R CA 0.921 57.093 56.100 0.120 0.000 0.980 193 R CB -0.167 30.186 30.300 0.089 0.000 0.875 193 R HN 0.292 nan 8.270 nan 0.000 0.445 194 R N 0.280 120.838 120.500 0.097 0.000 2.100 194 R HA 0.015 4.358 4.340 0.005 0.000 0.220 194 R C 0.178 176.531 176.300 0.088 0.000 1.091 194 R CA 1.022 57.173 56.100 0.085 0.000 0.986 194 R CB 0.283 30.621 30.300 0.064 0.000 0.888 194 R HN 0.283 nan 8.270 nan 0.000 0.444 195 G N -0.370 108.484 108.800 0.091 0.000 2.662 195 G HA2 -0.159 3.804 3.960 0.005 0.000 0.686 195 G HA3 -0.159 3.804 3.960 0.005 0.000 0.686 195 G C -1.278 173.665 174.900 0.071 0.000 1.271 195 G CA -0.514 44.636 45.100 0.083 0.000 0.816 195 G HN 0.139 nan 8.290 nan 0.000 0.608 196 V N 1.930 121.890 119.914 0.076 0.000 2.407 196 V HA 0.841 4.964 4.120 0.005 0.000 0.291 196 V C 1.087 177.294 176.094 0.188 0.000 1.018 196 V CA 1.021 63.367 62.300 0.075 0.000 0.842 196 V CB 0.487 32.319 31.823 0.015 0.000 0.996 196 V HN 2.875 nan 8.190 nan 0.000 0.426 197 G N 6.757 115.685 108.800 0.212 0.000 2.795 197 G HA2 -0.071 3.892 3.960 0.005 0.000 0.664 197 G HA3 -0.071 3.892 3.960 0.005 0.000 0.664 197 G C -2.839 172.173 174.900 0.187 0.000 1.381 197 G CA -0.453 44.860 45.100 0.354 0.000 0.853 197 G HN 0.666 nan 8.290 nan 0.000 0.545 198 P HA 0.468 nan 4.420 nan 0.000 0.279 198 P C 0.961 178.271 177.300 0.017 0.000 1.282 198 P CA 1.385 64.524 63.100 0.066 0.000 0.788 198 P CB 0.540 32.272 31.700 0.054 0.000 1.139 199 G N 0.079 108.872 108.800 -0.012 0.000 2.160 199 G HA2 -0.271 3.692 3.960 0.005 0.000 0.244 199 G HA3 -0.271 3.692 3.960 0.005 0.000 0.244 199 G C 0.835 175.671 174.900 -0.108 0.000 1.022 199 G CA 0.419 45.487 45.100 -0.054 0.000 0.741 199 G HN 0.565 nan 8.290 nan 0.000 0.508 200 K N -0.191 120.161 120.400 -0.081 0.000 2.362 200 K HA 0.220 4.542 4.320 0.005 0.000 0.200 200 K C 2.398 178.877 176.600 -0.202 0.000 1.046 200 K CA 1.095 57.322 56.287 -0.101 0.000 0.952 200 K CB 0.022 32.518 32.500 -0.007 0.000 0.753 200 K HN 0.598 nan 8.250 nan 0.000 0.466 201 A N 0.410 123.057 122.820 -0.288 0.000 2.379 201 A HA 0.182 4.504 4.320 0.005 0.000 0.236 201 A C 1.117 178.513 177.584 -0.314 0.000 1.272 201 A CA 0.089 51.700 52.037 -0.710 0.000 0.886 201 A CB 0.061 18.760 19.000 -0.502 0.000 0.962 201 A HN 0.155 nan 8.150 nan 0.000 0.504 202 L N -1.622 119.476 121.223 -0.209 0.000 3.229 202 L HA 0.339 4.682 4.340 0.005 0.000 0.286 202 L C 1.241 177.804 176.870 -0.512 0.000 1.239 202 L CA 0.415 55.198 54.840 -0.095 0.000 1.035 202 L CB 0.538 42.573 42.059 -0.040 0.000 1.408 202 L HN 0.448 nan 8.230 nan 0.000 0.593 203 G N 0.889 108.947 108.800 -1.236 0.000 2.137 203 G HA2 -0.229 3.734 3.960 0.005 0.000 0.237 203 G HA3 -0.229 3.734 3.960 0.005 0.000 0.237 203 G C -0.136 174.302 174.900 -0.769 0.000 1.002 203 G CA 0.010 43.940 45.100 -1.950 0.000 0.702 203 G HN 0.221 nan 8.290 nan 0.000 0.515 204 L N -1.429 119.510 121.223 -0.472 0.000 2.303 204 L HA 0.754 5.097 4.340 0.005 0.000 0.266 204 L C 1.600 178.395 176.870 -0.126 0.000 1.011 204 L CA -0.257 54.453 54.840 -0.216 0.000 0.818 204 L CB 1.755 43.733 42.059 -0.135 0.000 1.326 204 L HN 0.964 nan 8.230 nan 0.000 0.435 205 G N 1.175 109.970 108.800 -0.009 0.000 2.217 205 G HA2 -0.267 3.695 3.960 0.005 0.000 0.246 205 G HA3 -0.267 3.695 3.960 0.005 0.000 0.246 205 G C -0.286 174.645 174.900 0.052 0.000 0.990 205 G CA -0.061 45.068 45.100 0.048 0.000 0.627 205 G HN 0.407 nan 8.290 nan 0.000 0.522 206 L N 1.926 123.166 121.223 0.028 0.000 2.407 206 L HA 0.692 5.035 4.340 0.005 0.000 0.282 206 L C 0.384 177.297 176.870 0.072 0.000 1.110 206 L CA -0.804 54.070 54.840 0.058 0.000 0.863 206 L CB 0.616 42.709 42.059 0.057 0.000 1.207 206 L HN 0.272 nan 8.230 nan 0.000 0.454 207 L N 5.169 126.434 121.223 0.070 0.000 2.283 207 L HA 0.401 4.744 4.340 0.005 0.000 0.287 207 L C -0.112 176.789 176.870 0.052 0.000 1.073 207 L CA 0.634 55.501 54.840 0.046 0.000 0.822 207 L CB 0.494 42.529 42.059 -0.040 0.000 1.186 207 L HN 0.675 nan 8.230 nan 0.000 0.436 208 S N 4.614 120.350 115.700 0.061 0.000 2.442 208 S HA 0.733 5.206 4.470 0.005 0.000 0.297 208 S C -0.442 174.187 174.600 0.048 0.000 1.131 208 S CA -0.588 57.628 58.200 0.027 0.000 1.092 208 S CB 1.384 64.582 63.200 -0.003 0.000 0.998 208 S HN 0.611 nan 8.310 nan 0.000 0.478 209 V N 0.016 119.958 119.914 0.046 0.000 2.960 209 V HA 1.085 5.208 4.120 0.005 0.000 0.315 209 V C -0.380 175.748 176.094 0.058 0.000 1.087 209 V CA -1.060 61.281 62.300 0.068 0.000 0.982 209 V CB 1.308 33.177 31.823 0.077 0.000 1.039 209 V HN 1.055 nan 8.190 nan 0.000 0.437 210 A N 3.022 125.873 122.820 0.050 0.000 2.594 210 A HA 0.894 5.217 4.320 0.005 0.000 0.296 210 A C -3.141 174.458 177.584 0.025 0.000 1.061 210 A CA -1.168 50.889 52.037 0.034 0.000 0.689 210 A CB 1.504 20.502 19.000 -0.004 0.000 1.280 210 A HN 0.793 nan 8.150 nan 0.000 0.406 211 P HA 0.000 nan 4.420 nan 0.000 0.216 211 P CA 0.000 63.105 63.100 0.008 0.000 0.800 211 P CB 0.000 31.709 31.700 0.015 0.000 0.726