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 3i02_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IVKGYTIDYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDMRRFM DATA SEQUENCE DYWGQGTLVT VSAAKTTPPS VYPLAPGXXX XXXXXVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASXXXVDKKI VP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.709 29.700 0.014 0.000 0.812 2 V N 5.259 125.107 119.914 -0.110 0.000 2.585 2 V HA 0.220 4.387 4.120 0.078 0.000 0.296 2 V C 0.485 176.539 176.094 -0.066 0.000 1.035 2 V CA 0.754 62.953 62.300 -0.168 0.000 1.084 2 V CB 0.550 31.877 31.823 -0.827 0.000 0.953 2 V HN 0.685 nan 8.190 nan 0.000 0.483 3 M N 6.075 125.706 119.600 0.051 0.000 2.386 3 M HA 0.614 5.141 4.480 0.078 0.000 0.293 3 M C -1.412 174.952 176.300 0.107 0.000 1.120 3 M CA -0.347 54.989 55.300 0.061 0.000 0.909 3 M CB 2.490 35.106 32.600 0.027 0.000 1.661 3 M HN 0.391 nan 8.290 nan 0.000 0.452 4 L N 3.452 124.731 121.223 0.093 0.000 2.439 4 L HA 0.711 5.098 4.340 0.078 0.000 0.270 4 L C -1.267 175.638 176.870 0.058 0.000 0.972 4 L CA -0.922 53.964 54.840 0.077 0.000 0.836 4 L CB 2.048 44.150 42.059 0.071 0.000 1.255 4 L HN 0.365 nan 8.230 nan 0.000 0.404 5 V N 2.214 122.144 119.914 0.026 0.000 2.409 5 V HA 0.322 4.489 4.120 0.078 0.000 0.290 5 V C -0.157 175.955 176.094 0.030 0.000 1.017 5 V CA -0.647 61.672 62.300 0.032 0.000 0.841 5 V CB 1.798 33.630 31.823 0.014 0.000 1.003 5 V HN 0.681 nan 8.190 nan 0.000 0.426 6 E N 2.590 122.831 120.200 0.069 0.000 2.345 6 E HA 0.764 5.161 4.350 0.078 0.000 0.259 6 E C 0.011 176.664 176.600 0.088 0.000 1.117 6 E CA -0.111 56.359 56.400 0.117 0.000 0.913 6 E CB 1.373 31.188 29.700 0.192 0.000 1.057 6 E HN 0.898 nan 8.360 nan 0.000 0.432 7 S N -1.037 114.722 115.700 0.099 0.000 2.597 7 S HA 0.616 5.133 4.470 0.078 0.000 0.274 7 S C 0.321 174.937 174.600 0.028 0.000 1.132 7 S CA -0.492 57.735 58.200 0.045 0.000 0.835 7 S CB 1.258 64.471 63.200 0.022 0.000 1.092 7 S HN 1.028 nan 8.310 nan 0.000 0.457 8 G N -0.307 108.488 108.800 -0.007 0.000 2.192 8 G HA2 0.157 4.163 3.960 0.078 0.000 0.193 8 G HA3 0.157 4.163 3.960 0.078 0.000 0.193 8 G C 0.628 175.486 174.900 -0.070 0.000 0.999 8 G CA 0.113 45.191 45.100 -0.037 0.000 0.659 8 G HN 1.613 nan 8.290 nan 0.000 0.503 9 G N -0.542 108.225 108.800 -0.056 0.000 2.562 9 G HA2 0.846 4.852 3.960 0.078 0.000 0.275 9 G HA3 0.846 4.852 3.960 0.078 0.000 0.275 9 G C 0.568 175.428 174.900 -0.065 0.000 1.196 9 G CA 0.750 45.810 45.100 -0.066 0.000 0.908 9 G HN 1.711 nan 8.290 nan 0.000 0.524 10 G N -1.326 107.438 108.800 -0.061 0.000 2.350 10 G HA2 0.423 4.430 3.960 0.078 0.000 0.276 10 G HA3 0.423 4.430 3.960 0.078 0.000 0.276 10 G C -1.488 173.390 174.900 -0.037 0.000 1.313 10 G CA -0.513 44.549 45.100 -0.064 0.000 0.903 10 G HN 1.206 nan 8.290 nan 0.000 0.490 11 L N 0.702 121.916 121.223 -0.016 0.000 2.361 11 L HA 0.728 5.115 4.340 0.078 0.000 0.278 11 L C 0.107 176.998 176.870 0.036 0.000 1.113 11 L CA -0.312 54.551 54.840 0.037 0.000 0.849 11 L CB 0.972 43.094 42.059 0.105 0.000 1.155 11 L HN 0.965 nan 8.230 nan 0.000 0.452 12 V N 5.876 125.815 119.914 0.042 0.000 2.760 12 V HA 0.433 4.600 4.120 0.078 0.000 0.309 12 V C -0.326 175.795 176.094 0.045 0.000 1.077 12 V CA -0.605 61.709 62.300 0.024 0.000 0.910 12 V CB 2.155 33.970 31.823 -0.014 0.000 1.008 12 V HN 0.911 nan 8.190 nan 0.000 0.424 13 Q N 6.089 125.911 119.800 0.036 0.000 2.373 13 Q HA 0.306 4.692 4.340 0.078 0.000 0.255 13 Q C -2.387 173.633 176.000 0.034 0.000 0.980 13 Q CA -1.375 54.452 55.803 0.040 0.000 0.882 13 Q CB 0.752 29.506 28.738 0.027 0.000 1.249 13 Q HN 0.526 nan 8.270 nan 0.000 0.438 14 P HA -0.066 nan 4.420 nan 0.000 0.262 14 P C 0.389 177.705 177.300 0.026 0.000 1.199 14 P CA 1.187 64.310 63.100 0.038 0.000 0.763 14 P CB 0.375 32.097 31.700 0.038 0.000 0.790 15 G N 2.228 111.043 108.800 0.025 0.000 2.232 15 G HA2 -0.151 3.855 3.960 0.078 0.000 0.226 15 G HA3 -0.151 3.855 3.960 0.078 0.000 0.226 15 G C 0.602 175.505 174.900 0.005 0.000 0.996 15 G CA -0.221 44.889 45.100 0.016 0.000 0.626 15 G HN 0.865 nan 8.290 nan 0.000 0.509 16 G N 0.184 108.985 108.800 0.001 0.000 2.572 16 G HA2 0.570 4.577 3.960 0.078 0.000 0.261 16 G HA3 0.570 4.577 3.960 0.078 0.000 0.261 16 G C 0.276 175.154 174.900 -0.037 0.000 1.197 16 G CA 0.908 45.998 45.100 -0.016 0.000 0.870 16 G HN 0.748 nan 8.290 nan 0.000 0.548 17 S N -1.267 114.399 115.700 -0.058 0.000 2.738 17 S HA 0.763 5.280 4.470 0.078 0.000 0.284 17 S C -0.773 173.751 174.600 -0.127 0.000 1.146 17 S CA -0.379 57.761 58.200 -0.099 0.000 0.997 17 S CB 1.499 64.642 63.200 -0.094 0.000 1.081 17 S HN 0.636 nan 8.310 nan 0.000 0.553 18 L N 1.111 122.221 121.223 -0.188 0.000 2.700 18 L HA 0.465 4.852 4.340 0.078 0.000 0.255 18 L C -1.367 175.348 176.870 -0.259 0.000 0.933 18 L CA -0.246 54.472 54.840 -0.204 0.000 0.920 18 L CB 1.814 43.737 42.059 -0.225 0.000 1.472 18 L HN 0.710 nan 8.230 nan 0.000 0.426 19 R N 4.684 125.065 120.500 -0.198 0.000 2.371 19 R HA 0.728 5.115 4.340 0.078 0.000 0.312 19 R C -1.627 174.582 176.300 -0.151 0.000 0.980 19 R CA -0.576 55.416 56.100 -0.181 0.000 0.867 19 R CB 0.752 30.993 30.300 -0.099 0.000 1.163 19 R HN 0.721 nan 8.270 nan 0.000 0.492 20 L N 3.236 124.302 121.223 -0.261 0.000 2.375 20 L HA 0.452 4.839 4.340 0.078 0.000 0.271 20 L C 0.127 176.993 176.870 -0.006 0.000 1.107 20 L CA -0.604 54.112 54.840 -0.207 0.000 0.806 20 L CB 1.645 43.420 42.059 -0.472 0.000 1.146 20 L HN 0.756 nan 8.230 nan 0.000 0.447 21 S N 0.970 116.735 115.700 0.110 0.000 2.548 21 S HA 0.550 5.067 4.470 0.078 0.000 0.286 21 S C -0.950 173.713 174.600 0.106 0.000 1.098 21 S CA -0.859 57.369 58.200 0.047 0.000 0.930 21 S CB 1.892 65.067 63.200 -0.041 0.000 1.070 21 S HN 0.729 nan 8.310 nan 0.000 0.480 22 c N 3.036 121.622 118.600 -0.023 0.000 2.346 22 c HA 0.844 5.461 4.570 0.078 0.000 0.326 22 c C 0.223 174.221 174.090 -0.153 0.000 1.224 22 c CA -0.064 56.231 56.329 -0.056 0.000 1.408 22 c CB -0.447 41.944 42.510 -0.198 0.000 2.089 22 c HN 1.207 nan 8.230 nan 0.000 0.456 23 A N 5.112 127.863 122.820 -0.117 0.000 2.260 23 A HA 0.748 5.114 4.320 0.078 0.000 0.308 23 A C 0.386 177.905 177.584 -0.109 0.000 1.254 23 A CA 0.072 52.019 52.037 -0.149 0.000 0.874 23 A CB 0.556 19.485 19.000 -0.118 0.000 1.153 23 A HN 1.265 nan 8.150 nan 0.000 0.527 24 T N -0.130 114.326 114.554 -0.163 0.000 2.950 24 T HA 0.867 5.263 4.350 0.078 0.000 0.288 24 T C -0.094 174.437 174.700 -0.281 0.000 1.035 24 T CA 0.092 62.130 62.100 -0.103 0.000 1.028 24 T CB 1.482 70.412 68.868 0.104 0.000 1.109 24 T HN 1.939 nan 8.240 nan 0.000 0.514 25 S N -0.856 114.656 115.700 -0.313 0.000 2.615 25 S HA 0.644 5.161 4.470 0.078 0.000 0.268 25 S C 0.562 175.002 174.600 -0.267 0.000 1.146 25 S CA -0.082 57.900 58.200 -0.364 0.000 0.818 25 S CB 0.751 63.842 63.200 -0.182 0.000 1.111 25 S HN 2.506 nan 8.310 nan 0.000 0.465 26 G N 0.172 108.859 108.800 -0.188 0.000 2.141 26 G HA2 0.053 4.060 3.960 0.078 0.000 0.242 26 G HA3 0.053 4.060 3.960 0.078 0.000 0.242 26 G C -0.182 174.802 174.900 0.141 0.000 0.982 26 G CA 0.643 45.739 45.100 -0.007 0.000 0.662 26 G HN 2.115 nan 8.290 nan 0.000 0.527 27 F N -3.200 116.744 119.950 -0.009 0.000 2.770 27 F HA 0.637 5.210 4.527 0.077 0.000 0.313 27 F C -0.173 175.728 175.800 0.168 0.000 1.154 27 F CA -0.905 57.134 58.000 0.065 0.000 0.923 27 F CB 0.325 39.310 39.000 -0.024 0.000 1.301 27 F HN 0.028 nan 8.300 nan 0.000 0.449 28 T N 3.296 118.117 114.554 0.444 0.000 2.978 28 T HA 0.077 4.474 4.350 0.078 0.000 0.278 28 T C 0.806 175.811 174.700 0.509 0.000 0.945 28 T CA 0.051 62.347 62.100 0.327 0.000 1.070 28 T CB -0.533 68.472 68.868 0.229 0.000 0.948 28 T HN 0.582 nan 8.240 nan 0.000 0.617 29 F N 3.756 123.808 119.950 0.169 0.000 2.063 29 F HA -0.277 4.297 4.527 0.078 0.000 0.298 29 F C 2.658 178.662 175.800 0.341 0.000 1.105 29 F CA 2.411 60.564 58.000 0.255 0.000 1.215 29 F CB -0.684 38.319 39.000 0.005 0.000 0.972 29 F HN 0.580 nan 8.300 nan 0.000 0.483 30 T N -3.100 111.635 114.554 0.301 0.000 3.051 30 T HA -0.123 4.274 4.350 0.078 0.000 0.269 30 T C 1.464 176.222 174.700 0.097 0.000 1.127 30 T CA 1.279 63.528 62.100 0.249 0.000 1.107 30 T CB -0.522 68.541 68.868 0.326 0.000 0.898 30 T HN 0.223 nan 8.240 nan 0.000 0.517 31 D N 0.122 120.554 120.400 0.054 0.000 2.234 31 D HA 0.092 4.778 4.640 0.078 0.000 0.205 31 D C -0.278 175.891 176.300 -0.220 0.000 0.962 31 D CA 0.668 54.584 54.000 -0.139 0.000 0.855 31 D CB -0.108 40.525 40.800 -0.280 0.000 0.951 31 D HN 0.507 nan 8.370 nan 0.000 0.500 32 Y N -0.178 120.135 120.300 0.020 0.000 2.330 32 Y HA 0.237 4.834 4.550 0.078 0.000 0.336 32 Y C 0.196 176.091 175.900 -0.008 0.000 1.036 32 Y CA -1.110 57.003 58.100 0.021 0.000 1.125 32 Y CB 0.519 38.957 38.460 -0.037 0.000 1.194 32 Y HN -0.183 nan 8.280 nan 0.000 0.469 33 Y N 2.873 123.194 120.300 0.035 0.000 2.550 33 Y HA 0.125 4.721 4.550 0.078 0.000 0.343 33 Y C 0.200 176.100 175.900 0.001 0.000 1.245 33 Y CA -0.095 57.995 58.100 -0.017 0.000 1.462 33 Y CB 0.388 38.867 38.460 0.031 0.000 1.340 33 Y HN 0.334 nan 8.280 nan 0.000 0.604 34 M N 2.146 121.820 119.600 0.123 0.000 2.165 34 M HA 0.274 4.801 4.480 0.078 0.000 0.283 34 M C -0.859 175.524 176.300 0.138 0.000 0.978 34 M CA -0.601 54.730 55.300 0.050 0.000 0.948 34 M CB 1.749 34.324 32.600 -0.042 0.000 1.599 34 M HN 0.485 nan 8.290 nan 0.000 0.450 35 S N 1.706 117.467 115.700 0.101 0.000 2.593 35 S HA 0.688 5.205 4.470 0.078 0.000 0.297 35 S C -1.327 173.221 174.600 -0.087 0.000 1.112 35 S CA -0.549 57.774 58.200 0.205 0.000 1.043 35 S CB 1.352 64.827 63.200 0.458 0.000 1.054 35 S HN 0.600 nan 8.310 nan 0.000 0.516 36 W N 1.098 122.390 121.300 -0.013 0.000 2.529 36 W HA 0.651 5.357 4.660 0.077 0.000 0.321 36 W C -0.953 175.559 176.519 -0.012 0.000 1.047 36 W CA -0.492 56.864 57.345 0.018 0.000 1.216 36 W CB 1.295 30.799 29.460 0.074 0.000 1.357 36 W HN 0.281 nan 8.180 nan 0.000 0.489 37 V N 4.406 124.544 119.914 0.374 0.000 2.656 37 V HA 0.583 4.749 4.120 0.078 0.000 0.307 37 V C -0.160 176.180 176.094 0.411 0.000 1.051 37 V CA -1.233 61.294 62.300 0.377 0.000 0.893 37 V CB 1.757 33.852 31.823 0.453 0.000 0.999 37 V HN 0.605 nan 8.190 nan 0.000 0.426 38 R N 3.268 123.886 120.500 0.197 0.000 2.873 38 R HA 0.842 5.229 4.340 0.078 0.000 0.264 38 R C -0.944 175.356 176.300 -0.000 0.000 1.026 38 R CA -0.922 55.096 56.100 -0.137 0.000 1.002 38 R CB 2.125 32.009 30.300 -0.693 0.000 1.174 38 R HN 0.621 nan 8.270 nan 0.000 0.488 39 Q N 1.492 121.232 119.800 -0.101 0.000 2.709 39 Q HA 0.345 4.732 4.340 0.078 0.000 0.232 39 Q C -2.643 173.335 176.000 -0.036 0.000 0.856 39 Q CA -2.046 53.768 55.803 0.019 0.000 0.788 39 Q CB 2.313 31.154 28.738 0.173 0.000 1.386 39 Q HN 0.473 nan 8.270 nan 0.000 0.453 40 P HA 0.043 nan 4.420 nan 0.000 0.268 40 P C -2.562 174.747 177.300 0.014 0.000 1.208 40 P CA -0.656 62.442 63.100 -0.004 0.000 0.777 40 P CB -0.016 31.694 31.700 0.016 0.000 0.875 41 P HA -0.055 nan 4.420 nan 0.000 0.261 41 P C 0.642 177.960 177.300 0.029 0.000 1.183 41 P CA 1.048 64.162 63.100 0.023 0.000 0.761 41 P CB -0.052 31.663 31.700 0.026 0.000 0.785 42 G N 1.946 110.763 108.800 0.029 0.000 2.323 42 G HA2 -0.274 3.733 3.960 0.078 0.000 0.292 42 G HA3 -0.274 3.733 3.960 0.078 0.000 0.292 42 G C -0.059 174.858 174.900 0.028 0.000 1.040 42 G CA 0.435 45.552 45.100 0.028 0.000 0.942 42 G HN 0.659 nan 8.290 nan 0.000 0.506 43 K N -1.144 119.275 120.400 0.031 0.000 2.522 43 K HA 0.786 5.152 4.320 0.078 0.000 0.275 43 K C 0.461 177.083 176.600 0.037 0.000 1.006 43 K CA -0.307 55.999 56.287 0.032 0.000 0.890 43 K CB 1.583 34.103 32.500 0.033 0.000 1.475 43 K HN 0.655 nan 8.250 nan 0.000 0.441 44 A N 1.152 123.995 122.820 0.038 0.000 2.296 44 A HA 0.403 4.770 4.320 0.078 0.000 0.264 44 A C -0.394 177.232 177.584 0.071 0.000 1.097 44 A CA -0.350 51.713 52.037 0.044 0.000 0.811 44 A CB -0.018 19.005 19.000 0.039 0.000 1.072 44 A HN 0.617 nan 8.150 nan 0.000 0.495 45 L N 0.792 122.066 121.223 0.086 0.000 2.455 45 L HA 0.204 4.590 4.340 0.078 0.000 0.272 45 L C 0.697 177.667 176.870 0.166 0.000 1.174 45 L CA 0.340 55.270 54.840 0.149 0.000 0.869 45 L CB 0.388 42.543 42.059 0.161 0.000 1.130 45 L HN 0.832 nan 8.230 nan 0.000 0.474 46 E N 3.463 123.775 120.200 0.187 0.000 2.185 46 E HA 0.116 4.513 4.350 0.078 0.000 0.261 46 E C -1.371 175.389 176.600 0.267 0.000 0.879 46 E CA -0.842 55.673 56.400 0.192 0.000 0.756 46 E CB 1.022 30.792 29.700 0.118 0.000 1.152 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 W N 6.468 127.836 121.300 0.114 0.000 2.253 47 W HA 0.173 4.880 4.660 0.078 0.000 0.322 47 W C -0.340 176.256 176.519 0.127 0.000 1.342 47 W CA -0.097 57.318 57.345 0.116 0.000 1.218 47 W CB 0.604 30.093 29.460 0.048 0.000 1.205 47 W HN 0.678 nan 8.180 nan 0.000 0.551 48 L N 5.573 126.491 121.223 -0.507 0.000 2.470 48 L HA 0.479 4.865 4.340 0.078 0.000 0.219 48 L C 1.219 177.643 176.870 -0.743 0.000 1.071 48 L CA 0.586 55.205 54.840 -0.369 0.000 0.850 48 L CB -0.476 41.603 42.059 0.035 0.000 1.040 48 L HN 0.692 nan 8.230 nan 0.000 0.475 49 G N 0.170 108.019 108.800 -1.585 0.000 2.337 49 G HA2 0.321 4.327 3.960 0.078 0.000 0.298 49 G HA3 0.321 4.327 3.960 0.078 0.000 0.298 49 G C -1.999 172.669 174.900 -0.386 0.000 1.335 49 G CA -0.369 43.971 45.100 -1.267 0.000 0.875 49 G HN -0.100 nan 8.290 nan 0.000 0.579 50 F N -1.153 118.739 119.950 -0.096 0.000 2.693 50 F HA 0.890 5.464 4.527 0.078 0.000 0.309 50 F C -1.210 174.622 175.800 0.052 0.000 1.129 50 F CA -2.484 55.612 58.000 0.160 0.000 0.948 50 F CB 0.788 40.082 39.000 0.489 0.000 1.315 50 F HN 0.834 nan 8.300 nan 0.000 0.447 51 I N 1.202 121.786 120.570 0.023 0.000 3.237 51 I HA 0.574 4.791 4.170 0.078 0.000 0.308 51 I C 0.835 176.690 176.117 -0.437 0.000 1.093 51 I CA -0.937 60.254 61.300 -0.182 0.000 1.001 51 I CB 2.055 40.054 38.000 -0.001 0.000 1.245 51 I HN 0.674 nan 8.210 nan 0.000 0.485 52 V N 1.658 121.381 119.914 -0.319 0.000 0.808 52 V HA -0.453 3.713 4.120 0.078 0.000 0.084 52 V C 1.656 177.622 176.094 -0.213 0.000 2.243 52 V CA 2.642 64.820 62.300 -0.202 0.000 3.371 52 V CB -1.435 30.317 31.823 -0.119 0.000 1.110 52 V HN 0.780 nan 8.190 nan 0.000 0.936 53 K N 0.183 120.420 120.400 -0.272 0.000 2.487 53 K HA 0.402 4.768 4.320 0.078 0.000 0.192 53 K C 1.199 177.645 176.600 -0.256 0.000 1.027 53 K CA 0.874 57.019 56.287 -0.237 0.000 1.054 53 K CB -0.043 32.302 32.500 -0.259 0.000 0.824 53 K HN 0.973 nan 8.250 nan 0.000 0.510 54 G N 0.630 109.220 108.800 -0.349 0.000 2.198 54 G HA2 -0.318 3.689 3.960 0.078 0.000 0.257 54 G HA3 -0.318 3.689 3.960 0.078 0.000 0.257 54 G C -0.492 174.323 174.900 -0.143 0.000 1.042 54 G CA -0.045 44.905 45.100 -0.250 0.000 0.791 54 G HN 0.277 nan 8.290 nan 0.000 0.502 55 Y N -1.489 118.723 120.300 -0.147 0.000 3.168 55 Y HA -0.270 4.326 4.550 0.078 0.000 0.207 55 Y C 1.687 177.497 175.900 -0.149 0.000 1.280 55 Y CA 1.460 59.463 58.100 -0.161 0.000 1.235 55 Y CB -2.722 35.692 38.460 -0.076 0.000 1.370 55 Y HN 1.037 nan 8.280 nan 0.000 0.537 56 T N -1.882 112.608 114.554 -0.106 0.000 2.816 56 T HA 0.770 5.166 4.350 0.078 0.000 0.282 56 T C 0.300 174.924 174.700 -0.125 0.000 0.993 56 T CA -0.734 61.318 62.100 -0.080 0.000 0.994 56 T CB 2.126 70.944 68.868 -0.083 0.000 1.025 56 T HN 0.259 nan 8.240 nan 0.000 0.529 57 I N 0.360 120.903 120.570 -0.044 0.000 2.689 57 I HA 0.551 4.767 4.170 0.078 0.000 0.299 57 I C -0.601 175.535 176.117 0.030 0.000 1.059 57 I CA -0.912 60.353 61.300 -0.057 0.000 1.055 57 I CB 2.300 40.286 38.000 -0.024 0.000 1.243 57 I HN 0.628 nan 8.210 nan 0.000 0.425 58 D N 2.763 123.195 120.400 0.053 0.000 2.661 58 D HA 0.478 5.165 4.640 0.078 0.000 0.228 58 D C -1.672 174.568 176.300 -0.100 0.000 1.210 58 D CA -0.297 53.831 54.000 0.212 0.000 0.826 58 D CB 2.898 44.071 40.800 0.621 0.000 1.542 58 D HN 0.260 nan 8.370 nan 0.000 0.447 59 Y N -0.367 120.057 120.300 0.207 0.000 2.605 59 Y HA 0.311 4.907 4.550 0.077 0.000 0.343 59 Y C 0.748 176.684 175.900 0.059 0.000 1.036 59 Y CA -0.918 57.193 58.100 0.018 0.000 1.065 59 Y CB 1.589 40.056 38.460 0.012 0.000 1.288 59 Y HN 0.195 nan 8.280 nan 0.000 0.481 60 S N 0.348 116.116 115.700 0.115 0.000 2.601 60 S HA 0.463 4.979 4.470 0.078 0.000 0.271 60 S C 1.083 175.748 174.600 0.109 0.000 1.305 60 S CA -0.184 58.124 58.200 0.179 0.000 1.022 60 S CB 1.434 64.716 63.200 0.138 0.000 0.940 60 S HN 0.939 nan 8.310 nan 0.000 0.525 61 A N 2.473 125.353 122.820 0.100 0.000 1.948 61 A HA -0.096 4.271 4.320 0.078 0.000 0.220 61 A C 2.409 179.985 177.584 -0.013 0.000 1.177 61 A CA 2.122 54.188 52.037 0.048 0.000 0.636 61 A CB -1.653 17.377 19.000 0.050 0.000 0.815 61 A HN 1.493 nan 8.150 nan 0.000 0.449 62 S N -0.700 114.984 115.700 -0.026 0.000 2.507 62 S HA -0.002 4.515 4.470 0.078 0.000 0.235 62 S C 1.246 175.722 174.600 -0.205 0.000 0.988 62 S CA 1.334 59.484 58.200 -0.083 0.000 0.944 62 S CB -0.457 62.709 63.200 -0.057 0.000 0.762 62 S HN 1.188 nan 8.310 nan 0.000 0.526 63 V N -3.587 116.183 119.914 -0.240 0.000 3.426 63 V HA 0.424 4.591 4.120 0.078 0.000 0.279 63 V C 0.428 176.303 176.094 -0.365 0.000 1.544 63 V CA -0.567 61.440 62.300 -0.488 0.000 1.017 63 V CB -0.523 30.897 31.823 -0.672 0.000 0.821 63 V HN 0.269 nan 8.190 nan 0.000 0.432 64 K N 1.995 122.275 120.400 -0.200 0.000 2.484 64 K HA 0.321 4.688 4.320 0.078 0.000 0.280 64 K C 1.245 177.699 176.600 -0.243 0.000 1.013 64 K CA 1.300 57.441 56.287 -0.242 0.000 1.029 64 K CB 0.233 32.720 32.500 -0.021 0.000 0.902 64 K HN 0.994 nan 8.250 nan 0.000 0.481 65 G N 3.628 112.235 108.800 -0.322 0.000 2.159 65 G HA2 -0.283 3.724 3.960 0.078 0.000 0.256 65 G HA3 -0.283 3.724 3.960 0.078 0.000 0.256 65 G C 0.711 175.535 174.900 -0.127 0.000 0.977 65 G CA 0.604 45.596 45.100 -0.180 0.000 0.652 65 G HN 0.749 nan 8.290 nan 0.000 0.531 66 R N -1.823 118.596 120.500 -0.135 0.000 2.573 66 R HA 0.448 4.834 4.340 0.078 0.000 0.224 66 R C -0.269 176.243 176.300 0.354 0.000 0.904 66 R CA 0.003 56.127 56.100 0.041 0.000 0.995 66 R CB 0.497 30.778 30.300 -0.032 0.000 1.430 66 R HN 0.161 nan 8.270 nan 0.000 0.631 67 F N 0.088 119.888 119.950 -0.250 0.000 2.532 67 F HA 0.483 5.056 4.527 0.078 0.000 0.321 67 F C -0.231 175.432 175.800 -0.228 0.000 1.089 67 F CA -1.033 56.848 58.000 -0.198 0.000 0.926 67 F CB 2.258 41.190 39.000 -0.113 0.000 1.168 67 F HN -0.310 nan 8.300 nan 0.000 0.459 68 T N 4.391 119.002 114.554 0.094 0.000 2.840 68 T HA 0.599 4.996 4.350 0.078 0.000 0.287 68 T C -0.130 174.712 174.700 0.238 0.000 0.991 68 T CA -0.365 61.847 62.100 0.186 0.000 0.964 68 T CB 0.912 69.823 68.868 0.071 0.000 0.954 68 T HN 0.254 nan 8.240 nan 0.000 0.438 69 I N 3.360 124.166 120.570 0.393 0.000 2.428 69 I HA 0.601 4.818 4.170 0.078 0.000 0.296 69 I C 0.498 176.756 176.117 0.235 0.000 0.985 69 I CA -0.291 61.175 61.300 0.277 0.000 1.260 69 I CB 1.451 39.590 38.000 0.231 0.000 1.389 69 I HN 0.724 nan 8.210 nan 0.000 0.484 70 S N 5.785 121.650 115.700 0.274 0.000 2.588 70 S HA 0.748 5.264 4.470 0.078 0.000 0.269 70 S C -1.063 173.752 174.600 0.357 0.000 1.157 70 S CA -1.147 57.191 58.200 0.231 0.000 0.824 70 S CB 2.404 65.680 63.200 0.128 0.000 1.126 70 S HN 0.779 nan 8.310 nan 0.000 0.464 71 R N 0.315 120.977 120.500 0.270 0.000 2.564 71 R HA 0.528 4.914 4.340 0.078 0.000 0.284 71 R C -2.054 174.372 176.300 0.209 0.000 1.031 71 R CA -0.607 55.697 56.100 0.339 0.000 0.904 71 R CB 1.463 31.977 30.300 0.357 0.000 1.199 71 R HN 0.575 nan 8.270 nan 0.000 0.443 72 D N 2.660 123.203 120.400 0.238 0.000 2.468 72 D HA 0.127 4.814 4.640 0.078 0.000 0.218 72 D C -0.036 176.236 176.300 -0.047 0.000 1.155 72 D CA -0.171 53.879 54.000 0.084 0.000 0.924 72 D CB 0.425 41.315 40.800 0.149 0.000 1.029 72 D HN 0.690 nan 8.370 nan 0.000 0.515 73 N N 0.755 119.442 118.700 -0.022 0.000 2.166 73 N HA -0.204 4.583 4.740 0.078 0.000 0.186 73 N C 1.861 177.354 175.510 -0.030 0.000 1.019 73 N CA 1.310 54.378 53.050 0.029 0.000 0.856 73 N CB 0.198 38.666 38.487 -0.032 0.000 0.993 73 N HN 0.384 nan 8.380 nan 0.000 0.426 74 S N 0.556 116.227 115.700 -0.048 0.000 2.399 74 S HA -0.151 4.365 4.470 0.078 0.000 0.231 74 S C 1.651 176.194 174.600 -0.095 0.000 1.022 74 S CA 0.944 59.114 58.200 -0.049 0.000 0.983 74 S CB -0.097 63.081 63.200 -0.037 0.000 0.803 74 S HN 0.359 nan 8.310 nan 0.000 0.480 75 Q N 0.288 120.000 119.800 -0.146 0.000 2.378 75 Q HA 0.286 4.673 4.340 0.078 0.000 0.216 75 Q C -0.331 175.446 176.000 -0.371 0.000 0.892 75 Q CA 0.286 55.972 55.803 -0.195 0.000 0.931 75 Q CB 0.457 29.113 28.738 -0.137 0.000 1.086 75 Q HN 0.535 nan 8.270 nan 0.000 0.528 76 S N 0.836 116.168 115.700 -0.614 0.000 3.766 76 S HA -0.129 4.388 4.470 0.078 0.000 0.416 76 S C -0.396 173.440 174.600 -1.274 0.000 0.902 76 S CA 0.368 57.722 58.200 -1.411 0.000 1.283 76 S CB -1.486 61.214 63.200 -0.833 0.000 0.891 76 S HN 0.343 nan 8.310 nan 0.000 0.556 77 I N 1.122 121.101 120.570 -0.985 0.000 2.569 77 I HA 0.531 4.747 4.170 0.078 0.000 0.290 77 I C -0.352 175.579 176.117 -0.309 0.000 1.088 77 I CA -0.890 60.085 61.300 -0.542 0.000 1.047 77 I CB 1.793 39.546 38.000 -0.411 0.000 1.237 77 I HN 0.257 nan 8.210 nan 0.000 0.421 78 L N 6.890 128.007 121.223 -0.176 0.000 2.322 78 L HA 0.577 4.963 4.340 0.078 0.000 0.279 78 L C -1.501 175.361 176.870 -0.015 0.000 1.036 78 L CA 0.002 54.897 54.840 0.092 0.000 0.807 78 L CB 1.073 43.225 42.059 0.156 0.000 1.226 78 L HN 0.320 nan 8.230 nan 0.000 0.433 79 Y N 4.247 124.814 120.300 0.445 0.000 2.536 79 Y HA 0.688 5.285 4.550 0.078 0.000 0.347 79 Y C -0.948 175.047 175.900 0.159 0.000 1.000 79 Y CA -0.844 57.438 58.100 0.304 0.000 1.051 79 Y CB 2.006 40.533 38.460 0.112 0.000 1.259 79 Y HN 0.492 nan 8.280 nan 0.000 0.468 80 L N 2.822 123.965 121.223 -0.132 0.000 2.457 80 L HA 0.489 4.876 4.340 0.078 0.000 0.266 80 L C -1.054 175.557 176.870 -0.432 0.000 0.979 80 L CA -0.556 53.961 54.840 -0.539 0.000 0.857 80 L CB 1.379 42.553 42.059 -1.476 0.000 1.213 80 L HN 0.663 nan 8.230 nan 0.000 0.418 81 Q N 4.106 123.744 119.800 -0.270 0.000 2.259 81 Q HA 0.863 5.249 4.340 0.078 0.000 0.249 81 Q C -1.693 174.018 176.000 -0.482 0.000 0.914 81 Q CA 0.126 55.755 55.803 -0.290 0.000 0.904 81 Q CB 1.162 29.810 28.738 -0.150 0.000 1.213 81 Q HN 0.717 nan 8.270 nan 0.000 0.428 82 L N 2.524 123.782 121.223 0.058 0.000 2.789 82 L HA 0.546 4.933 4.340 0.078 0.000 0.254 82 L C -0.695 176.222 176.870 0.078 0.000 0.952 82 L CA -0.923 53.970 54.840 0.089 0.000 0.942 82 L CB 1.641 43.727 42.059 0.044 0.000 1.502 82 L HN 0.583 nan 8.230 nan 0.000 0.425 83 R N 0.234 120.792 120.500 0.096 0.000 3.121 83 R HA 0.698 5.085 4.340 0.078 0.000 0.242 83 R C 0.690 177.041 176.300 0.086 0.000 1.402 83 R CA -0.109 56.037 56.100 0.077 0.000 1.042 83 R CB 0.652 30.989 30.300 0.062 0.000 1.410 83 R HN 0.720 nan 8.270 nan 0.000 0.494 84 A N 0.585 123.449 122.820 0.074 0.000 1.908 84 A HA -0.188 4.178 4.320 0.078 0.000 0.218 84 A C 1.701 179.335 177.584 0.084 0.000 1.181 84 A CA 2.127 54.211 52.037 0.078 0.000 0.627 84 A CB -0.480 18.558 19.000 0.064 0.000 0.818 84 A HN 0.741 nan 8.150 nan 0.000 0.445 85 E N -0.524 119.721 120.200 0.075 0.000 2.472 85 E HA -0.154 4.243 4.350 0.078 0.000 0.200 85 E C 0.365 177.025 176.600 0.101 0.000 1.046 85 E CA 0.884 57.327 56.400 0.072 0.000 0.871 85 E CB -0.012 29.718 29.700 0.051 0.000 0.806 85 E HN 0.578 nan 8.360 nan 0.000 0.533 86 D N -0.278 120.208 120.400 0.143 0.000 2.379 86 D HA 0.026 4.712 4.640 0.078 0.000 0.208 86 D C -0.104 176.346 176.300 0.251 0.000 1.065 86 D CA 0.148 54.291 54.000 0.239 0.000 0.848 86 D CB 0.474 41.448 40.800 0.290 0.000 0.949 86 D HN -0.090 nan 8.370 nan 0.000 0.509 87 S N 1.065 116.862 115.700 0.162 0.000 2.506 87 S HA 0.427 4.943 4.470 0.078 0.000 0.291 87 S C 0.282 174.939 174.600 0.094 0.000 1.230 87 S CA -0.222 58.061 58.200 0.138 0.000 1.107 87 S CB 0.638 63.901 63.200 0.106 0.000 0.942 87 S HN 0.341 nan 8.310 nan 0.000 0.502 88 A N 3.498 126.374 122.820 0.094 0.000 2.511 88 A HA 0.725 5.092 4.320 0.078 0.000 0.293 88 A C -0.622 176.908 177.584 -0.091 0.000 1.098 88 A CA -0.904 51.091 52.037 -0.070 0.000 0.643 88 A CB 0.750 19.593 19.000 -0.262 0.000 1.302 88 A HN 0.448 nan 8.150 nan 0.000 0.446 89 T N 1.256 115.689 114.554 -0.202 0.000 2.767 89 T HA 0.564 4.961 4.350 0.078 0.000 0.288 89 T C -1.383 173.065 174.700 -0.419 0.000 0.963 89 T CA 0.495 62.452 62.100 -0.238 0.000 1.019 89 T CB -0.061 68.629 68.868 -0.297 0.000 0.923 89 T HN 0.315 nan 8.240 nan 0.000 0.468 90 Y N 2.606 122.803 120.300 -0.171 0.000 2.335 90 Y HA 0.449 5.045 4.550 0.077 0.000 0.339 90 Y C -0.266 175.656 175.900 0.036 0.000 0.987 90 Y CA -0.908 57.207 58.100 0.025 0.000 1.140 90 Y CB 0.640 39.171 38.460 0.117 0.000 1.173 90 Y HN 0.567 nan 8.280 nan 0.000 0.486 91 Y N 1.946 122.515 120.300 0.449 0.000 2.420 91 Y HA 0.520 5.117 4.550 0.077 0.000 0.334 91 Y C 0.320 176.265 175.900 0.075 0.000 1.094 91 Y CA -1.475 56.806 58.100 0.302 0.000 1.126 91 Y CB 1.168 39.857 38.460 0.381 0.000 1.217 91 Y HN 0.687 nan 8.280 nan 0.000 0.462 92 c N 0.837 119.354 118.600 -0.139 0.000 2.391 92 c HA 1.012 5.628 4.570 0.078 0.000 0.339 92 c C -0.175 173.655 174.090 -0.433 0.000 1.205 92 c CA -0.749 55.171 56.329 -0.681 0.000 1.937 92 c CB 0.139 41.999 42.510 -1.083 0.000 2.341 92 c HN 1.023 nan 8.230 nan 0.000 0.516 93 A N 3.188 125.694 122.820 -0.524 0.000 2.486 93 A HA 0.777 5.144 4.320 0.078 0.000 0.300 93 A C -0.516 176.845 177.584 -0.372 0.000 1.048 93 A CA -0.658 51.020 52.037 -0.598 0.000 0.696 93 A CB 0.996 19.288 19.000 -1.179 0.000 1.278 93 A HN 1.018 nan 8.150 nan 0.000 0.405 94 R N 1.815 122.121 120.500 -0.324 0.000 2.296 94 R HA 0.172 4.558 4.340 0.078 0.000 0.323 94 R C -0.517 175.683 176.300 -0.167 0.000 1.067 94 R CA -0.063 55.853 56.100 -0.306 0.000 0.946 94 R CB 0.279 30.216 30.300 -0.605 0.000 0.991 94 R HN 0.894 nan 8.270 nan 0.000 0.448 95 D N 3.012 123.410 120.400 -0.005 0.000 2.440 95 D HA 0.048 4.735 4.640 0.078 0.000 0.282 95 D C 0.109 176.493 176.300 0.140 0.000 1.189 95 D CA -0.496 53.557 54.000 0.089 0.000 1.105 95 D CB 0.632 41.580 40.800 0.248 0.000 1.173 95 D HN 0.403 nan 8.370 nan 0.000 0.577 96 M N 1.209 120.819 119.600 0.016 0.000 2.245 96 M HA 0.033 4.559 4.480 0.078 0.000 0.344 96 M C 0.987 177.309 176.300 0.036 0.000 1.170 96 M CA 0.303 55.538 55.300 -0.109 0.000 1.135 96 M CB 1.190 33.515 32.600 -0.459 0.000 1.574 96 M HN 0.295 nan 8.290 nan 0.000 0.452 97 R N 2.927 123.416 120.500 -0.018 0.000 2.076 97 R HA 0.274 4.661 4.340 0.078 0.000 0.203 97 R C -0.149 176.101 176.300 -0.083 0.000 1.229 97 R CA 0.267 56.259 56.100 -0.179 0.000 1.094 97 R CB 0.622 30.631 30.300 -0.485 0.000 0.991 97 R HN 0.693 nan 8.270 nan 0.000 0.471 98 R N 0.512 120.974 120.500 -0.064 0.000 2.494 98 R HA 0.184 4.571 4.340 0.078 0.000 0.305 98 R C -1.348 174.960 176.300 0.015 0.000 0.959 98 R CA -0.715 55.379 56.100 -0.010 0.000 0.864 98 R CB 1.568 31.854 30.300 -0.023 0.000 1.159 98 R HN 0.059 nan 8.270 nan 0.000 0.446 99 F N 4.397 124.300 119.950 -0.079 0.000 2.504 99 F HA 0.075 4.648 4.527 0.078 0.000 0.365 99 F C -0.118 175.647 175.800 -0.058 0.000 1.140 99 F CA 0.279 58.230 58.000 -0.081 0.000 1.077 99 F CB 0.168 39.130 39.000 -0.062 0.000 1.106 99 F HN 0.389 nan 8.300 nan 0.000 0.578 100 M N 6.297 125.918 119.600 0.035 0.000 2.261 100 M HA 0.064 4.590 4.480 0.078 0.000 0.349 100 M C 1.114 177.445 176.300 0.053 0.000 1.305 100 M CA -0.214 55.076 55.300 -0.018 0.000 1.240 100 M CB 0.580 33.091 32.600 -0.148 0.000 1.394 100 M HN 0.551 nan 8.290 nan 0.000 0.438 101 D N 2.554 122.938 120.400 -0.028 0.000 2.097 101 D HA -0.117 4.569 4.640 0.078 0.000 0.195 101 D C -0.589 175.603 176.300 -0.181 0.000 0.989 101 D CA 1.755 55.719 54.000 -0.059 0.000 0.827 101 D CB 0.363 41.187 40.800 0.039 0.000 0.966 101 D HN 0.455 nan 8.370 nan 0.000 0.456 102 Y N -1.989 118.264 120.300 -0.078 0.000 2.492 102 Y HA 0.379 4.976 4.550 0.077 0.000 0.346 102 Y C -0.888 175.007 175.900 -0.008 0.000 0.997 102 Y CA -1.147 56.959 58.100 0.011 0.000 1.025 102 Y CB 1.548 39.930 38.460 -0.130 0.000 1.263 102 Y HN -0.213 nan 8.280 nan 0.000 0.454 103 W N 1.370 122.692 121.300 0.036 0.000 2.632 103 W HA 0.677 5.383 4.660 0.077 0.000 0.328 103 W C 0.414 176.969 176.519 0.061 0.000 1.044 103 W CA -1.118 56.228 57.345 0.002 0.000 1.225 103 W CB 1.460 30.853 29.460 -0.112 0.000 1.396 103 W HN 0.683 nan 8.180 nan 0.000 0.499 104 G N 1.012 109.974 108.800 0.270 0.000 2.631 104 G HA2 0.052 4.059 3.960 0.078 0.000 0.271 104 G HA3 0.052 4.059 3.960 0.078 0.000 0.271 104 G C 0.445 175.550 174.900 0.343 0.000 1.302 104 G CA -0.229 45.016 45.100 0.241 0.000 1.002 104 G HN 0.485 nan 8.290 nan 0.000 0.519 105 Q N -0.483 119.476 119.800 0.265 0.000 2.398 105 Q HA 0.200 4.587 4.340 0.078 0.000 0.204 105 Q C 1.165 177.347 176.000 0.304 0.000 0.932 105 Q CA 0.890 56.850 55.803 0.263 0.000 0.916 105 Q CB 0.449 29.276 28.738 0.150 0.000 1.024 105 Q HN 1.101 nan 8.270 nan 0.000 0.504 106 G N 0.808 109.756 108.800 0.246 0.000 2.788 106 G HA2 -0.172 3.835 3.960 0.078 0.000 0.686 106 G HA3 -0.172 3.835 3.960 0.078 0.000 0.686 106 G C -0.780 174.122 174.900 0.003 0.000 1.147 106 G CA -0.111 44.975 45.100 -0.024 0.000 0.755 106 G HN 0.062 nan 8.290 nan 0.000 0.634 107 T N 0.965 115.532 114.554 0.021 0.000 2.848 107 T HA 0.662 5.059 4.350 0.078 0.000 0.285 107 T C -0.305 174.432 174.700 0.062 0.000 0.995 107 T CA -0.467 61.663 62.100 0.050 0.000 0.970 107 T CB 1.215 70.136 68.868 0.089 0.000 0.976 107 T HN 1.212 nan 8.240 nan 0.000 0.441 108 L N 5.954 127.192 121.223 0.025 0.000 2.287 108 L HA 0.781 5.168 4.340 0.078 0.000 0.287 108 L C -1.033 175.862 176.870 0.042 0.000 1.022 108 L CA -0.567 54.293 54.840 0.033 0.000 0.814 108 L CB 1.243 43.291 42.059 -0.018 0.000 1.217 108 L HN 0.447 nan 8.230 nan 0.000 0.420 109 V N 3.808 123.791 119.914 0.116 0.000 2.417 109 V HA 0.453 4.620 4.120 0.078 0.000 0.291 109 V C -0.034 176.105 176.094 0.076 0.000 1.024 109 V CA -0.387 61.961 62.300 0.080 0.000 0.861 109 V CB 1.820 33.702 31.823 0.099 0.000 0.985 109 V HN 0.766 nan 8.190 nan 0.000 0.436 110 T N 4.545 119.117 114.554 0.030 0.000 2.791 110 T HA 0.405 4.801 4.350 0.078 0.000 0.288 110 T C -0.308 174.437 174.700 0.075 0.000 0.999 110 T CA -0.262 61.863 62.100 0.042 0.000 0.952 110 T CB 1.274 70.119 68.868 -0.039 0.000 0.938 110 T HN 0.336 nan 8.240 nan 0.000 0.444 111 V N 3.934 123.907 119.914 0.100 0.000 2.353 111 V HA 0.630 4.796 4.120 0.078 0.000 0.264 111 V C 0.315 176.487 176.094 0.129 0.000 1.049 111 V CA -0.197 62.162 62.300 0.099 0.000 0.896 111 V CB 0.694 32.571 31.823 0.091 0.000 1.025 111 V HN 0.870 nan 8.190 nan 0.000 0.475 112 S N 3.279 119.069 115.700 0.149 0.000 2.570 112 S HA 0.703 5.219 4.470 0.078 0.000 0.270 112 S C 0.620 175.292 174.600 0.119 0.000 1.149 112 S CA 0.217 58.520 58.200 0.172 0.000 0.837 112 S CB 2.096 65.498 63.200 0.336 0.000 1.124 112 S HN 0.805 nan 8.310 nan 0.000 0.465 113 A N 1.617 124.476 122.820 0.065 0.000 2.218 113 A HA 0.667 5.033 4.320 0.078 0.000 0.209 113 A C 1.137 178.715 177.584 -0.010 0.000 1.168 113 A CA 0.752 52.804 52.037 0.025 0.000 0.804 113 A CB -0.837 18.165 19.000 0.003 0.000 0.834 113 A HN 1.188 nan 8.150 nan 0.000 0.482 114 A N -0.134 122.661 122.820 -0.041 0.000 2.325 114 A HA 0.525 4.892 4.320 0.078 0.000 0.260 114 A C 0.226 177.791 177.584 -0.032 0.000 1.133 114 A CA 0.112 52.038 52.037 -0.184 0.000 0.801 114 A CB 0.143 18.733 19.000 -0.682 0.000 1.092 114 A HN 0.213 nan 8.150 nan 0.000 0.504 115 K N -0.610 119.755 120.400 -0.059 0.000 2.378 115 K HA 0.490 4.857 4.320 0.078 0.000 0.252 115 K C -0.597 176.105 176.600 0.171 0.000 0.931 115 K CA -0.190 56.135 56.287 0.063 0.000 0.794 115 K CB 1.546 34.057 32.500 0.018 0.000 1.181 115 K HN 0.659 nan 8.250 nan 0.000 0.425 116 T N 2.421 117.109 114.554 0.223 0.000 2.946 116 T HA 0.202 4.599 4.350 0.078 0.000 0.311 116 T C -0.435 174.403 174.700 0.231 0.000 1.063 116 T CA 0.245 62.518 62.100 0.290 0.000 1.139 116 T CB 0.222 69.221 68.868 0.218 0.000 0.994 116 T HN 0.563 nan 8.240 nan 0.000 0.547 117 T N 4.964 119.687 114.554 0.282 0.000 2.971 117 T HA 0.442 4.839 4.350 0.078 0.000 0.304 117 T C -2.792 171.991 174.700 0.139 0.000 1.038 117 T CA -1.324 60.883 62.100 0.177 0.000 1.007 117 T CB 1.898 70.844 68.868 0.131 0.000 1.055 117 T HN 0.212 nan 8.240 nan 0.000 0.451 118 P HA 0.326 nan 4.420 nan 0.000 0.271 118 P C -2.582 174.685 177.300 -0.056 0.000 1.218 118 P CA -1.297 61.804 63.100 0.002 0.000 0.780 118 P CB -0.305 31.415 31.700 0.033 0.000 0.901 119 P HA 0.213 nan 4.420 nan 0.000 0.276 119 P C -0.638 176.606 177.300 -0.093 0.000 1.244 119 P CA -0.110 62.936 63.100 -0.091 0.000 0.801 119 P CB 0.630 32.151 31.700 -0.298 0.000 1.006 120 S N 0.502 116.153 115.700 -0.081 0.000 2.433 120 S HA 0.391 4.908 4.470 0.078 0.000 0.310 120 S C -0.402 173.931 174.600 -0.446 0.000 1.097 120 S CA -0.560 57.479 58.200 -0.268 0.000 1.103 120 S CB 0.435 63.514 63.200 -0.201 0.000 0.992 120 S HN 0.102 nan 8.310 nan 0.000 0.469 121 V N 5.016 124.622 119.914 -0.512 0.000 2.370 121 V HA 0.427 4.593 4.120 0.078 0.000 0.279 121 V C -1.241 174.551 176.094 -0.502 0.000 1.029 121 V CA -0.597 61.472 62.300 -0.385 0.000 0.870 121 V CB 0.116 31.806 31.823 -0.222 0.000 0.984 121 V HN 0.769 nan 8.190 nan 0.000 0.451 122 Y N 6.261 126.579 120.300 0.029 0.000 2.376 122 Y HA 0.558 5.145 4.550 0.062 0.000 0.340 122 Y C -2.235 173.701 175.900 0.061 0.000 0.965 122 Y CA -3.115 55.011 58.100 0.044 0.000 1.078 122 Y CB 2.016 40.504 38.460 0.047 0.000 1.193 122 Y HN 0.432 nan 8.280 nan 0.000 0.452 123 P HA 0.274 nan 4.420 nan 0.000 0.277 123 P C -0.994 176.411 177.300 0.175 0.000 1.240 123 P CA -0.239 62.971 63.100 0.183 0.000 0.798 123 P CB 1.501 33.303 31.700 0.169 0.000 0.979 124 L N 1.456 122.773 121.223 0.156 0.000 2.372 124 L HA 0.736 5.122 4.340 0.078 0.000 0.273 124 L C 0.057 176.950 176.870 0.039 0.000 0.989 124 L CA -0.615 54.287 54.840 0.103 0.000 0.841 124 L CB 1.621 43.742 42.059 0.104 0.000 1.225 124 L HN 0.420 nan 8.230 nan 0.000 0.414 125 A N 3.878 126.729 122.820 0.051 0.000 2.527 125 A HA 0.979 5.345 4.320 0.078 0.000 0.293 125 A C -2.488 175.134 177.584 0.062 0.000 1.117 125 A CA -1.097 50.956 52.037 0.027 0.000 0.723 125 A CB 0.994 20.092 19.000 0.163 0.000 1.313 125 A HN 0.531 nan 8.150 nan 0.000 0.411 126 P HA 0.563 nan 4.420 nan 0.000 0.286 126 P C 0.331 177.688 177.300 0.096 0.000 1.278 126 P CA 0.440 63.587 63.100 0.078 0.000 0.785 126 P CB 0.252 32.011 31.700 0.098 0.000 1.269 137 T N 7.759 122.221 114.554 -0.154 0.000 2.882 137 T HA 0.776 5.172 4.350 0.078 0.000 0.287 137 T C -0.282 174.238 174.700 -0.300 0.000 0.992 137 T CA -0.165 61.813 62.100 -0.202 0.000 1.076 137 T CB 1.034 69.840 68.868 -0.103 0.000 0.961 137 T HN 0.610 nan 8.240 nan 0.000 0.490 138 L N 0.927 121.919 121.223 -0.386 0.000 2.277 138 L HA 0.952 5.339 4.340 0.078 0.000 0.254 138 L C 0.413 177.125 176.870 -0.264 0.000 1.044 138 L CA -1.098 53.501 54.840 -0.400 0.000 0.842 138 L CB 2.333 44.023 42.059 -0.615 0.000 1.422 138 L HN 0.828 nan 8.230 nan 0.000 0.422 139 G N -0.855 107.932 108.800 -0.021 0.000 2.550 139 G HA2 0.566 4.572 3.960 0.078 0.000 0.293 139 G HA3 0.566 4.572 3.960 0.078 0.000 0.293 139 G C -2.278 172.914 174.900 0.488 0.000 1.402 139 G CA -0.356 44.923 45.100 0.299 0.000 0.784 139 G HN 0.583 nan 8.290 nan 0.000 0.482 140 c N -0.400 118.476 118.600 0.459 0.000 2.547 140 c HA 0.697 5.313 4.570 0.078 0.000 0.313 140 c C -0.544 173.659 174.090 0.190 0.000 1.191 140 c CA -0.600 55.866 56.329 0.228 0.000 1.474 140 c CB 0.995 43.507 42.510 0.003 0.000 2.081 140 c HN 0.776 nan 8.230 nan 0.000 0.476 141 L N 4.285 125.621 121.223 0.188 0.000 2.272 141 L HA 0.671 5.058 4.340 0.078 0.000 0.289 141 L C -0.534 176.437 176.870 0.168 0.000 1.032 141 L CA 0.210 55.176 54.840 0.209 0.000 0.810 141 L CB 1.163 43.387 42.059 0.274 0.000 1.205 141 L HN 0.530 nan 8.230 nan 0.000 0.422 142 V N 5.399 125.401 119.914 0.146 0.000 2.294 142 V HA 0.401 4.568 4.120 0.078 0.000 0.272 142 V C 0.085 176.325 176.094 0.243 0.000 1.027 142 V CA -0.740 61.623 62.300 0.104 0.000 0.823 142 V CB 0.703 32.536 31.823 0.018 0.000 1.030 142 V HN 0.672 nan 8.190 nan 0.000 0.457 143 K N 3.360 123.901 120.400 0.235 0.000 2.213 143 K HA 0.614 4.981 4.320 0.078 0.000 0.270 143 K C 0.792 177.556 176.600 0.273 0.000 1.002 143 K CA -0.316 56.129 56.287 0.265 0.000 0.868 143 K CB 1.358 34.028 32.500 0.283 0.000 1.093 143 K HN 0.838 nan 8.250 nan 0.000 0.454 144 G N 2.879 111.807 108.800 0.213 0.000 2.562 144 G HA2 0.048 4.054 3.960 0.078 0.000 0.233 144 G HA3 0.048 4.054 3.960 0.078 0.000 0.233 144 G C -0.783 174.191 174.900 0.125 0.000 1.266 144 G CA 0.702 45.851 45.100 0.082 0.000 0.852 144 G HN 0.955 nan 8.290 nan 0.000 0.581 145 Y N -0.249 120.057 120.300 0.009 0.000 2.630 145 Y HA 0.007 4.603 4.550 0.076 0.000 0.022 145 Y C -1.621 174.399 175.900 0.201 0.000 1.856 145 Y CA -0.399 57.676 58.100 -0.041 0.000 1.334 145 Y CB -1.329 37.008 38.460 -0.206 0.000 1.991 145 Y HN 1.255 nan 8.280 nan 0.000 0.269 146 F N 8.373 128.473 119.950 0.250 0.000 2.690 146 F HA 0.784 5.357 4.527 0.076 0.000 0.311 146 F C -2.849 173.222 175.800 0.451 0.000 1.111 146 F CA -1.804 56.368 58.000 0.288 0.000 1.003 146 F CB 1.906 40.926 39.000 0.034 0.000 1.283 146 F HN 0.260 nan 8.300 nan 0.000 0.442 147 P HA 0.274 nan 4.420 nan 0.000 0.332 147 P C -0.951 176.430 177.300 0.135 0.000 1.298 147 P CA -0.282 62.347 63.100 -0.784 0.000 0.755 147 P CB 0.705 31.858 31.700 -0.913 0.000 1.465 148 E N 0.006 120.186 120.200 -0.033 0.000 2.408 148 E HA 0.203 4.600 4.350 0.078 0.000 0.259 148 E C -1.997 174.589 176.600 -0.023 0.000 1.110 148 E CA -0.795 55.585 56.400 -0.033 0.000 0.929 148 E CB -0.472 29.032 29.700 -0.328 0.000 0.971 148 E HN 0.342 nan 8.360 nan 0.000 0.438 149 P HA 0.288 nan 4.420 nan 0.000 0.290 149 P C -1.059 176.252 177.300 0.018 0.000 1.302 149 P CA -0.726 62.379 63.100 0.009 0.000 0.893 149 P CB 1.178 32.858 31.700 -0.034 0.000 1.272 150 V N -2.786 117.086 119.914 -0.070 0.000 2.680 150 V HA 0.815 4.981 4.120 0.078 0.000 0.309 150 V C -0.205 175.826 176.094 -0.105 0.000 1.052 150 V CA -0.625 61.593 62.300 -0.137 0.000 0.908 150 V CB 1.096 32.683 31.823 -0.393 0.000 1.001 150 V HN 0.719 nan 8.190 nan 0.000 0.431 151 T N 1.694 116.192 114.554 -0.093 0.000 2.909 151 T HA 0.771 5.167 4.350 0.078 0.000 0.286 151 T C -0.390 174.237 174.700 -0.120 0.000 1.002 151 T CA -0.600 61.450 62.100 -0.082 0.000 1.074 151 T CB 1.457 70.287 68.868 -0.063 0.000 0.984 151 T HN 1.062 nan 8.240 nan 0.000 0.495 152 V N 3.246 123.087 119.914 -0.122 0.000 2.577 152 V HA 0.670 4.837 4.120 0.078 0.000 0.303 152 V C 0.231 176.195 176.094 -0.216 0.000 1.042 152 V CA -0.791 61.381 62.300 -0.213 0.000 0.872 152 V CB 1.756 33.446 31.823 -0.222 0.000 0.998 152 V HN 1.321 nan 8.190 nan 0.000 0.423 153 T N 0.083 114.464 114.554 -0.288 0.000 2.907 153 T HA 0.735 5.131 4.350 0.078 0.000 0.292 153 T C -1.321 173.176 174.700 -0.339 0.000 1.043 153 T CA -0.698 61.285 62.100 -0.196 0.000 1.003 153 T CB 1.805 70.628 68.868 -0.074 0.000 1.084 153 T HN 0.437 nan 8.240 nan 0.000 0.483 154 W N 0.794 122.081 121.300 -0.022 0.000 2.475 154 W HA 0.530 5.229 4.660 0.064 0.000 0.317 154 W C 0.477 176.990 176.519 -0.010 0.000 1.046 154 W CA -0.409 56.925 57.345 -0.019 0.000 1.215 154 W CB 0.453 29.893 29.460 -0.033 0.000 1.335 154 W HN 0.969 nan 8.180 nan 0.000 0.471 155 N N 2.492 121.313 118.700 0.203 0.000 2.727 155 N HA -0.282 4.505 4.740 0.078 0.000 0.249 155 N C 0.117 175.673 175.510 0.077 0.000 1.048 155 N CA 0.897 54.024 53.050 0.128 0.000 0.714 155 N CB -0.924 37.645 38.487 0.137 0.000 0.959 155 N HN 0.536 nan 8.380 nan 0.000 0.544 156 S N -3.366 112.359 115.700 0.042 0.000 3.315 156 S HA -0.141 4.375 4.470 0.078 0.000 0.283 156 S C 1.329 175.944 174.600 0.025 0.000 1.279 156 S CA 1.339 59.550 58.200 0.019 0.000 0.984 156 S CB -1.660 61.552 63.200 0.021 0.000 1.184 156 S HN 1.458 nan 8.310 nan 0.000 0.653 157 G N 0.006 108.833 108.800 0.045 0.000 2.175 157 G HA2 -0.320 3.687 3.960 0.078 0.000 0.244 157 G HA3 -0.320 3.687 3.960 0.078 0.000 0.244 157 G C 0.900 175.833 174.900 0.055 0.000 0.982 157 G CA 1.055 46.184 45.100 0.049 0.000 0.641 157 G HN 1.712 nan 8.290 nan 0.000 0.527 158 S N -0.908 114.828 115.700 0.060 0.000 2.436 158 S HA 0.320 4.836 4.470 0.078 0.000 0.228 158 S C 1.136 175.768 174.600 0.053 0.000 1.014 158 S CA 0.641 58.870 58.200 0.049 0.000 0.950 158 S CB 0.255 63.483 63.200 0.046 0.000 0.784 158 S HN 0.727 nan 8.310 nan 0.000 0.504 159 L N 2.149 123.422 121.223 0.084 0.000 2.270 159 L HA 0.407 4.793 4.340 0.078 0.000 0.286 159 L C 0.079 176.984 176.870 0.059 0.000 1.059 159 L CA -0.252 54.626 54.840 0.063 0.000 0.839 159 L CB 1.195 43.307 42.059 0.088 0.000 1.221 159 L HN 0.261 nan 8.230 nan 0.000 0.431 160 S N 0.382 116.088 115.700 0.010 0.000 2.891 160 S HA 0.117 4.633 4.470 0.078 0.000 0.247 160 S C 0.685 175.250 174.600 -0.059 0.000 1.063 160 S CA -0.231 57.969 58.200 -0.000 0.000 0.857 160 S CB 0.489 63.693 63.200 0.007 0.000 0.800 160 S HN 0.585 nan 8.310 nan 0.000 0.540 161 S N 0.933 116.593 115.700 -0.065 0.000 2.558 161 S HA 0.412 4.928 4.470 0.078 0.000 0.288 161 S C 1.250 175.755 174.600 -0.159 0.000 1.318 161 S CA 0.777 58.920 58.200 -0.095 0.000 1.056 161 S CB 0.467 63.627 63.200 -0.066 0.000 0.853 161 S HN 0.861 nan 8.310 nan 0.000 0.505 162 G N 1.409 110.079 108.800 -0.217 0.000 2.148 162 G HA2 -0.226 3.781 3.960 0.078 0.000 0.254 162 G HA3 -0.226 3.781 3.960 0.078 0.000 0.254 162 G C -0.008 174.608 174.900 -0.473 0.000 0.981 162 G CA 0.086 45.000 45.100 -0.310 0.000 0.670 162 G HN 0.708 nan 8.290 nan 0.000 0.528 163 V N 2.515 122.165 119.914 -0.439 0.000 2.394 163 V HA 0.577 4.744 4.120 0.078 0.000 0.282 163 V C -0.082 175.730 176.094 -0.470 0.000 1.031 163 V CA -0.900 61.166 62.300 -0.391 0.000 0.881 163 V CB 1.473 33.229 31.823 -0.111 0.000 0.982 163 V HN 0.349 nan 8.190 nan 0.000 0.451 164 H N 2.267 121.254 119.070 -0.139 0.000 2.589 164 H HA 0.470 5.072 4.556 0.077 0.000 0.335 164 H C -0.450 174.680 175.328 -0.329 0.000 1.019 164 H CA -0.519 55.340 56.048 -0.314 0.000 1.213 164 H CB 2.009 31.458 29.762 -0.521 0.000 1.472 164 H HN 0.514 nan 8.280 nan 0.000 0.508 165 T N 4.977 119.425 114.554 -0.176 0.000 2.772 165 T HA 0.322 4.719 4.350 0.078 0.000 0.288 165 T C 0.189 174.779 174.700 -0.183 0.000 0.994 165 T CA -0.575 61.472 62.100 -0.088 0.000 0.951 165 T CB 0.006 68.893 68.868 0.032 0.000 0.933 165 T HN 0.190 nan 8.240 nan 0.000 0.447 166 F N 3.604 123.622 119.950 0.113 0.000 2.389 166 F HA 0.414 4.986 4.527 0.075 0.000 0.337 166 F C -1.758 174.084 175.800 0.070 0.000 1.112 166 F CA -2.559 55.489 58.000 0.080 0.000 1.192 166 F CB -0.004 39.040 39.000 0.073 0.000 1.185 166 F HN 0.314 nan 8.300 nan 0.000 0.552 167 P HA 0.174 nan 4.420 nan 0.000 0.269 167 P C -0.642 176.743 177.300 0.142 0.000 1.209 167 P CA -0.332 62.846 63.100 0.131 0.000 0.776 167 P CB 0.518 32.276 31.700 0.097 0.000 0.876 168 A N 2.450 125.327 122.820 0.095 0.000 2.409 168 A HA 0.387 4.753 4.320 0.078 0.000 0.246 168 A C -0.297 177.377 177.584 0.150 0.000 1.099 168 A CA 0.070 52.179 52.037 0.121 0.000 0.789 168 A CB 0.054 19.064 19.000 0.016 0.000 1.053 168 A HN 0.383 nan 8.150 nan 0.000 0.503 169 V N 1.075 121.124 119.914 0.225 0.000 2.623 169 V HA 0.259 4.426 4.120 0.078 0.000 0.304 169 V C -0.773 175.474 176.094 0.255 0.000 1.054 169 V CA -0.483 61.945 62.300 0.214 0.000 0.882 169 V CB 1.589 33.484 31.823 0.120 0.000 1.002 169 V HN 0.768 nan 8.190 nan 0.000 0.424 170 L N 4.714 126.073 121.223 0.226 0.000 2.404 170 L HA 0.402 4.788 4.340 0.078 0.000 0.277 170 L C 0.383 177.217 176.870 -0.059 0.000 1.184 170 L CA 0.120 54.945 54.840 -0.026 0.000 1.013 170 L CB 0.498 42.524 42.059 -0.054 0.000 1.318 170 L HN 0.832 nan 8.230 nan 0.000 0.435 171 Q N 3.408 123.166 119.800 -0.069 0.000 2.389 171 Q HA 0.313 4.699 4.340 0.078 0.000 0.244 171 Q C 0.559 176.501 176.000 -0.096 0.000 1.056 171 Q CA 0.501 56.270 55.803 -0.057 0.000 0.908 171 Q CB 0.181 28.901 28.738 -0.030 0.000 1.273 171 Q HN 0.725 nan 8.270 nan 0.000 0.471 172 S N 3.009 118.654 115.700 -0.093 0.000 3.405 172 S HA -0.250 4.267 4.470 0.078 0.000 0.373 172 S C -0.269 174.232 174.600 -0.164 0.000 0.939 172 S CA 0.798 58.934 58.200 -0.107 0.000 1.295 172 S CB -1.937 61.216 63.200 -0.078 0.000 0.919 172 S HN 0.988 nan 8.310 nan 0.000 0.535 173 D N -0.988 119.273 120.400 -0.231 0.000 3.068 173 D HA -0.146 4.541 4.640 0.078 0.000 0.218 173 D C -0.386 175.695 176.300 -0.364 0.000 1.145 173 D CA 1.689 55.473 54.000 -0.360 0.000 0.896 173 D CB -1.261 39.327 40.800 -0.353 0.000 1.105 173 D HN 0.872 nan 8.370 nan 0.000 0.423 174 L N 0.707 121.748 121.223 -0.303 0.000 2.555 174 L HA 0.310 4.697 4.340 0.078 0.000 0.264 174 L C -0.420 176.280 176.870 -0.282 0.000 0.972 174 L CA -0.991 53.700 54.840 -0.248 0.000 0.876 174 L CB 0.987 42.968 42.059 -0.131 0.000 1.216 174 L HN -0.147 nan 8.230 nan 0.000 0.415 175 Y N 1.457 121.564 120.300 -0.321 0.000 2.480 175 Y HA 0.319 4.915 4.550 0.076 0.000 0.338 175 Y C 0.854 176.527 175.900 -0.378 0.000 1.220 175 Y CA 0.118 57.959 58.100 -0.432 0.000 1.430 175 Y CB 0.938 38.963 38.460 -0.725 0.000 1.311 175 Y HN 0.367 nan 8.280 nan 0.000 0.575 176 T N 4.603 119.224 114.554 0.111 0.000 2.921 176 T HA 0.614 5.010 4.350 0.078 0.000 0.297 176 T C -1.273 173.581 174.700 0.257 0.000 1.013 176 T CA -0.772 61.451 62.100 0.205 0.000 0.990 176 T CB 0.984 69.936 68.868 0.140 0.000 1.023 176 T HN 0.471 nan 8.240 nan 0.000 0.447 177 L N 0.549 121.964 121.223 0.319 0.000 2.371 177 L HA 1.022 5.409 4.340 0.078 0.000 0.262 177 L C -0.325 176.684 176.870 0.231 0.000 1.006 177 L CA -0.812 54.183 54.840 0.258 0.000 0.818 177 L CB 2.117 44.327 42.059 0.252 0.000 1.354 177 L HN 0.641 nan 8.230 nan 0.000 0.415 178 S N 0.506 116.367 115.700 0.268 0.000 2.568 178 S HA 0.896 5.412 4.470 0.078 0.000 0.293 178 S C -0.484 174.394 174.600 0.463 0.000 1.089 178 S CA -0.562 57.815 58.200 0.295 0.000 0.945 178 S CB 1.606 64.926 63.200 0.200 0.000 1.077 178 S HN 0.990 nan 8.310 nan 0.000 0.485 179 S N 0.411 116.366 115.700 0.425 0.000 2.634 179 S HA 0.896 5.413 4.470 0.078 0.000 0.296 179 S C -1.077 173.857 174.600 0.557 0.000 1.104 179 S CA -0.430 58.060 58.200 0.483 0.000 0.920 179 S CB 1.419 64.875 63.200 0.426 0.000 1.111 179 S HN 1.481 nan 8.310 nan 0.000 0.493 180 S N 0.896 116.834 115.700 0.397 0.000 2.536 180 S HA 0.757 5.274 4.470 0.078 0.000 0.271 180 S C -1.309 173.102 174.600 -0.315 0.000 1.134 180 S CA -0.705 57.556 58.200 0.101 0.000 0.897 180 S CB 1.260 64.605 63.200 0.241 0.000 1.094 180 S HN 0.989 nan 8.310 nan 0.000 0.473 181 V N 1.704 121.193 119.914 -0.708 0.000 2.789 181 V HA 0.823 4.989 4.120 0.078 0.000 0.311 181 V C -1.146 174.637 176.094 -0.518 0.000 1.073 181 V CA -0.087 61.734 62.300 -0.797 0.000 0.921 181 V CB 2.240 33.257 31.823 -1.343 0.000 1.009 181 V HN 1.120 nan 8.190 nan 0.000 0.426 182 T N 6.241 120.572 114.554 -0.372 0.000 2.815 182 T HA 0.646 5.043 4.350 0.078 0.000 0.289 182 T C -0.505 174.074 174.700 -0.202 0.000 1.000 182 T CA -0.291 61.660 62.100 -0.247 0.000 0.958 182 T CB 1.139 69.913 68.868 -0.156 0.000 0.944 182 T HN 1.091 nan 8.240 nan 0.000 0.442 183 V N 1.579 121.389 119.914 -0.174 0.000 2.960 183 V HA 0.791 4.958 4.120 0.078 0.000 0.315 183 V C -2.938 173.131 176.094 -0.042 0.000 1.087 183 V CA -3.406 58.832 62.300 -0.102 0.000 0.982 183 V CB 1.263 33.032 31.823 -0.090 0.000 1.039 183 V HN 0.441 nan 8.190 nan 0.000 0.437 184 P HA 0.101 nan 4.420 nan 0.000 0.262 184 P C 0.842 178.172 177.300 0.051 0.000 1.182 184 P CA 0.551 63.660 63.100 0.015 0.000 0.761 184 P CB 0.671 32.381 31.700 0.017 0.000 0.795 185 S N 0.651 116.384 115.700 0.055 0.000 2.660 185 S HA -0.043 4.474 4.470 0.078 0.000 0.228 185 S C 1.090 175.746 174.600 0.094 0.000 0.966 185 S CA 0.526 58.785 58.200 0.097 0.000 0.940 185 S CB -0.708 62.541 63.200 0.081 0.000 0.773 185 S HN 0.360 nan 8.310 nan 0.000 0.535 186 S N 2.382 118.122 115.700 0.067 0.000 2.326 186 S HA -0.015 4.501 4.470 0.078 0.000 0.177 186 S C 1.737 176.381 174.600 0.072 0.000 1.249 186 S CA 0.802 59.033 58.200 0.052 0.000 1.797 186 S CB -1.532 61.688 63.200 0.034 0.000 0.744 186 S HN 0.546 nan 8.310 nan 0.000 0.375 187 T N 0.440 115.034 114.554 0.067 0.000 6.399 187 T HA -0.291 4.106 4.350 0.078 0.000 0.250 187 T C 0.022 174.815 174.700 0.155 0.000 1.385 187 T CA 2.347 64.504 62.100 0.094 0.000 1.608 187 T CB -0.927 67.998 68.868 0.095 0.000 1.786 187 T HN 0.612 nan 8.240 nan 0.000 0.792 188 W N 3.984 125.279 121.300 -0.008 0.000 2.520 188 W HA 0.506 5.189 4.660 0.038 0.000 0.323 188 W C -2.308 174.211 176.519 0.001 0.000 1.062 188 W CA -2.318 55.025 57.345 -0.004 0.000 1.215 188 W CB 1.405 30.858 29.460 -0.012 0.000 1.340 188 W HN -0.069 nan 8.180 nan 0.000 0.516 189 P HA 0.035 nan 4.420 nan 0.000 0.249 189 P C 0.669 177.729 177.300 -0.400 0.000 1.583 189 P CA 0.291 62.700 63.100 -1.151 0.000 0.988 189 P CB 0.246 31.074 31.700 -1.453 0.000 1.530 190 S N -0.814 114.773 115.700 -0.188 0.000 2.356 190 S HA -0.071 4.446 4.470 0.078 0.000 0.223 190 S C 0.968 175.549 174.600 -0.031 0.000 1.032 190 S CA 0.858 59.005 58.200 -0.088 0.000 1.005 190 S CB -0.579 62.595 63.200 -0.043 0.000 0.867 190 S HN 0.146 nan 8.310 nan 0.000 0.449 191 E N 2.790 123.005 120.200 0.025 0.000 2.197 191 E HA 0.316 4.713 4.350 0.078 0.000 0.281 191 E C -0.092 176.594 176.600 0.144 0.000 0.995 191 E CA -0.157 56.286 56.400 0.071 0.000 0.808 191 E CB 1.550 31.298 29.700 0.081 0.000 1.093 191 E HN 0.554 nan 8.360 nan 0.000 0.394 192 T N -1.066 113.567 114.554 0.133 0.000 2.918 192 T HA 0.338 4.735 4.350 0.078 0.000 0.302 192 T C 0.246 175.099 174.700 0.255 0.000 1.045 192 T CA -0.655 61.565 62.100 0.201 0.000 1.114 192 T CB 0.746 69.695 68.868 0.136 0.000 0.965 192 T HN 0.083 nan 8.240 nan 0.000 0.540 193 V N 2.998 123.113 119.914 0.335 0.000 2.443 193 V HA 0.506 4.672 4.120 0.078 0.000 0.293 193 V C -0.008 176.275 176.094 0.315 0.000 1.021 193 V CA -0.631 61.835 62.300 0.276 0.000 0.848 193 V CB 1.872 33.775 31.823 0.134 0.000 0.998 193 V HN 1.196 nan 8.190 nan 0.000 0.424 194 T N 3.877 118.611 114.554 0.299 0.000 2.863 194 T HA 0.429 4.826 4.350 0.078 0.000 0.285 194 T C -0.300 174.471 174.700 0.118 0.000 1.009 194 T CA -0.409 61.815 62.100 0.206 0.000 0.989 194 T CB 1.371 70.302 68.868 0.106 0.000 1.004 194 T HN 0.919 nan 8.240 nan 0.000 0.455 195 c N 3.296 121.792 118.600 -0.174 0.000 2.341 195 c HA 0.715 5.332 4.570 0.078 0.000 0.338 195 c C -0.202 173.648 174.090 -0.400 0.000 1.257 195 c CA -1.138 54.766 56.329 -0.709 0.000 1.883 195 c CB -0.218 41.504 42.510 -1.314 0.000 2.334 195 c HN 0.760 nan 8.230 nan 0.000 0.524 196 N N 3.424 121.893 118.700 -0.386 0.000 2.609 196 N HA 0.380 5.167 4.740 0.078 0.000 0.234 196 N C -0.718 174.651 175.510 -0.235 0.000 1.001 196 N CA -0.212 52.699 53.050 -0.231 0.000 0.926 196 N CB 1.590 39.986 38.487 -0.152 0.000 1.130 196 N HN 0.671 nan 8.380 nan 0.000 0.510 197 V N 0.751 120.539 119.914 -0.210 0.000 2.439 197 V HA 0.723 4.889 4.120 0.078 0.000 0.282 197 V C 0.360 176.373 176.094 -0.134 0.000 1.039 197 V CA -0.883 61.303 62.300 -0.190 0.000 0.913 197 V CB 1.076 32.779 31.823 -0.201 0.000 0.983 197 V HN 0.675 nan 8.190 nan 0.000 0.460 198 A N 3.109 125.860 122.820 -0.116 0.000 2.335 198 A HA 0.665 5.032 4.320 0.078 0.000 0.304 198 A C -0.999 176.565 177.584 -0.033 0.000 1.118 198 A CA -0.525 51.471 52.037 -0.069 0.000 0.757 198 A CB 0.724 19.684 19.000 -0.066 0.000 1.188 198 A HN 0.931 nan 8.150 nan 0.000 0.460 199 H N 4.062 123.054 119.070 -0.130 0.000 2.690 199 H HA 0.460 5.063 4.556 0.079 0.000 0.280 199 H C -2.176 173.112 175.328 -0.067 0.000 1.138 199 H CA -2.165 53.809 56.048 -0.124 0.000 1.241 199 H CB 1.269 30.959 29.762 -0.119 0.000 1.394 199 H HN 0.344 nan 8.280 nan 0.000 0.489 200 P HA -0.100 nan 4.420 nan 0.000 0.226 200 P C 0.605 177.739 177.300 -0.278 0.000 1.146 200 P CA 1.260 64.231 63.100 -0.216 0.000 0.773 200 P CB 0.303 31.901 31.700 -0.170 0.000 0.772 201 A N -1.609 120.880 122.820 -0.552 0.000 2.308 201 A HA 0.376 4.743 4.320 0.078 0.000 0.217 201 A C 0.741 178.259 177.584 -0.111 0.000 1.216 201 A CA 0.691 52.516 52.037 -0.354 0.000 0.864 201 A CB -0.088 18.660 19.000 -0.420 0.000 0.902 201 A HN 0.298 nan 8.150 nan 0.000 0.499 207 D N 2.213 122.571 120.400 -0.070 0.000 2.392 207 D HA 0.761 5.448 4.640 0.078 0.000 0.246 207 D C -0.803 175.461 176.300 -0.059 0.000 1.013 207 D CA -0.610 53.346 54.000 -0.073 0.000 0.993 207 D CB 2.498 43.272 40.800 -0.043 0.000 1.219 207 D HN 0.465 nan 8.370 nan 0.000 0.538 208 K N 0.645 121.016 120.400 -0.048 0.000 2.616 208 K HA 0.191 4.558 4.320 0.078 0.000 0.255 208 K C -1.273 175.361 176.600 0.056 0.000 0.995 208 K CA -0.602 55.682 56.287 -0.005 0.000 0.860 208 K CB 1.606 34.090 32.500 -0.027 0.000 1.264 208 K HN 0.187 nan 8.250 nan 0.000 0.451 209 K N 4.926 125.381 120.400 0.091 0.000 2.205 209 K HA 0.321 4.688 4.320 0.078 0.000 0.279 209 K C -0.308 176.413 176.600 0.202 0.000 1.027 209 K CA -0.641 55.736 56.287 0.151 0.000 0.932 209 K CB 0.603 33.180 32.500 0.129 0.000 1.032 209 K HN 0.490 nan 8.250 nan 0.000 0.466 210 I N 5.469 126.211 120.570 0.288 0.000 2.269 210 I HA 0.203 4.420 4.170 0.078 0.000 0.293 210 I C 0.269 176.701 176.117 0.526 0.000 1.106 210 I CA -0.128 61.375 61.300 0.338 0.000 1.248 210 I CB 0.072 38.207 38.000 0.225 0.000 1.444 210 I HN 0.445 nan 8.210 nan 0.000 0.497 211 V N 8.145 128.278 119.914 0.366 0.000 2.513 211 V HA 0.734 4.900 4.120 0.078 0.000 0.299 211 V C -1.874 174.382 176.094 0.271 0.000 1.035 211 V CA -1.693 60.774 62.300 0.279 0.000 0.889 211 V CB 1.076 32.982 31.823 0.138 0.000 0.988 211 V HN 0.463 nan 8.190 nan 0.000 0.440 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.198 63.100 0.163 0.000 0.800 212 P CB 0.000 31.692 31.700 -0.013 0.000 0.726