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 2ipu_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSFSGFSLS TSGMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWDDDRSYN PSLKSQLTIS KDAARNQVFL RVDTADTATY YcVRRAHTTF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCGX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSGLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPRGPT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 2 V N 2.966 122.803 119.914 -0.128 0.000 2.488 2 V HA 0.743 4.889 4.120 0.044 0.000 0.277 2 V C 0.233 176.283 176.094 -0.073 0.000 1.046 2 V CA 0.379 62.548 62.300 -0.217 0.000 0.986 2 V CB 1.115 32.366 31.823 -0.952 0.000 0.989 2 V HN 0.980 nan 8.190 nan 0.000 0.475 3 T N 6.419 121.013 114.554 0.066 0.000 2.900 3 T HA 0.773 5.149 4.350 0.044 0.000 0.295 3 T C -0.839 173.972 174.700 0.185 0.000 1.044 3 T CA -0.502 61.665 62.100 0.112 0.000 0.995 3 T CB 1.694 70.610 68.868 0.081 0.000 1.072 3 T HN 0.317 nan 8.240 nan 0.000 0.473 4 L N 2.278 123.609 121.223 0.179 0.000 2.436 4 L HA 0.654 5.021 4.340 0.044 0.000 0.268 4 L C -0.475 176.477 176.870 0.137 0.000 0.974 4 L CA -0.684 54.270 54.840 0.190 0.000 0.826 4 L CB 2.011 44.173 42.059 0.171 0.000 1.291 4 L HN 0.308 nan 8.230 nan 0.000 0.406 5 K N 2.814 123.278 120.400 0.106 0.000 2.578 5 K HA 0.454 4.800 4.320 0.044 0.000 0.250 5 K C -1.268 175.394 176.600 0.104 0.000 0.955 5 K CA -0.523 55.822 56.287 0.096 0.000 0.825 5 K CB 1.822 34.363 32.500 0.067 0.000 1.151 5 K HN 0.564 nan 8.250 nan 0.000 0.432 6 E N 1.046 121.332 120.200 0.143 0.000 2.313 6 E HA 0.314 4.690 4.350 0.044 0.000 0.272 6 E C -0.656 176.053 176.600 0.182 0.000 1.038 6 E CA -0.310 56.227 56.400 0.228 0.000 0.863 6 E CB 1.411 31.300 29.700 0.315 0.000 1.060 6 E HN 0.559 nan 8.360 nan 0.000 0.402 7 S N 0.249 116.066 115.700 0.195 0.000 2.549 7 S HA 0.910 5.406 4.470 0.044 0.000 0.280 7 S C -0.158 174.491 174.600 0.083 0.000 1.109 7 S CA -0.652 57.618 58.200 0.117 0.000 0.905 7 S CB 2.019 65.272 63.200 0.090 0.000 1.081 7 S HN 0.615 nan 8.310 nan 0.000 0.477 8 G N 0.520 109.338 108.800 0.031 0.000 2.749 8 G HA2 0.710 4.697 3.960 0.044 0.000 0.300 8 G HA3 0.710 4.697 3.960 0.044 0.000 0.300 8 G C -2.408 172.478 174.900 -0.022 0.000 1.352 8 G CA -1.070 44.013 45.100 -0.029 0.000 0.789 8 G HN 0.573 nan 8.290 nan 0.000 0.509 9 P HA 0.148 nan 4.420 nan 0.000 0.245 9 P C 1.439 178.734 177.300 -0.008 0.000 1.206 9 P CA 1.411 64.496 63.100 -0.025 0.000 0.781 9 P CB 0.605 32.281 31.700 -0.039 0.000 0.994 10 G N 1.189 109.986 108.800 -0.005 0.000 4.754 10 G HA2 -0.276 3.710 3.960 0.044 0.000 0.222 10 G HA3 -0.276 3.710 3.960 0.044 0.000 0.222 10 G C 0.064 174.983 174.900 0.032 0.000 1.377 10 G CA 0.279 45.387 45.100 0.013 0.000 0.942 10 G HN 0.388 nan 8.290 nan 0.000 0.671 11 I N 2.030 122.626 120.570 0.042 0.000 2.582 11 I HA 0.685 4.881 4.170 0.044 0.000 0.292 11 I C 0.164 176.311 176.117 0.049 0.000 1.066 11 I CA -0.977 60.370 61.300 0.079 0.000 1.053 11 I CB 1.884 39.969 38.000 0.142 0.000 1.241 11 I HN 0.665 nan 8.210 nan 0.000 0.421 12 L N 2.507 123.755 121.223 0.042 0.000 2.341 12 L HA 0.700 5.066 4.340 0.044 0.000 0.254 12 L C -1.284 175.596 176.870 0.018 0.000 1.040 12 L CA -1.067 53.783 54.840 0.017 0.000 0.837 12 L CB 2.147 44.197 42.059 -0.015 0.000 1.425 12 L HN 0.429 nan 8.230 nan 0.000 0.414 13 K N 0.676 121.075 120.400 -0.001 0.000 2.098 13 K HA 0.518 4.865 4.320 0.044 0.000 0.261 13 K C -2.490 174.100 176.600 -0.018 0.000 0.987 13 K CA -1.675 54.604 56.287 -0.013 0.000 0.916 13 K CB 0.998 33.485 32.500 -0.021 0.000 1.039 13 K HN 0.397 nan 8.250 nan 0.000 0.455 14 P HA -0.047 nan 4.420 nan 0.000 0.266 14 P C -0.326 176.960 177.300 -0.024 0.000 1.193 14 P CA 0.545 63.633 63.100 -0.021 0.000 0.770 14 P CB 0.583 32.267 31.700 -0.026 0.000 0.836 15 S N -1.792 113.894 115.700 -0.023 0.000 2.524 15 S HA -0.204 4.293 4.470 0.044 0.000 0.254 15 S C 0.508 175.090 174.600 -0.029 0.000 1.258 15 S CA 1.020 59.204 58.200 -0.025 0.000 1.448 15 S CB -1.605 61.581 63.200 -0.025 0.000 1.806 15 S HN 0.649 nan 8.310 nan 0.000 0.630 16 Q N 0.763 120.545 119.800 -0.030 0.000 2.407 16 Q HA 0.453 4.819 4.340 0.044 0.000 0.214 16 Q C -0.066 175.907 176.000 -0.045 0.000 1.043 16 Q CA 0.178 55.959 55.803 -0.035 0.000 0.983 16 Q CB 0.390 29.109 28.738 -0.032 0.000 1.211 16 Q HN 0.267 nan 8.270 nan 0.000 0.564 17 T N 1.638 116.160 114.554 -0.053 0.000 2.749 17 T HA 0.324 4.700 4.350 0.044 0.000 0.287 17 T C -0.815 173.833 174.700 -0.088 0.000 0.970 17 T CA -0.587 61.472 62.100 -0.068 0.000 0.980 17 T CB 0.497 69.326 68.868 -0.065 0.000 0.924 17 T HN 0.221 nan 8.240 nan 0.000 0.456 18 L N 3.792 124.944 121.223 -0.117 0.000 2.290 18 L HA 0.507 4.874 4.340 0.044 0.000 0.284 18 L C -0.154 176.605 176.870 -0.185 0.000 1.078 18 L CA 0.281 55.020 54.840 -0.168 0.000 0.815 18 L CB 0.871 42.784 42.059 -0.242 0.000 1.162 18 L HN 0.509 nan 8.230 nan 0.000 0.435 19 S N 6.373 121.974 115.700 -0.165 0.000 2.601 19 S HA 0.586 5.082 4.470 0.044 0.000 0.312 19 S C -0.406 174.109 174.600 -0.143 0.000 1.107 19 S CA -0.474 57.642 58.200 -0.140 0.000 1.129 19 S CB 0.403 63.547 63.200 -0.094 0.000 0.982 19 S HN 0.522 nan 8.310 nan 0.000 0.469 20 L N 2.671 123.761 121.223 -0.222 0.000 2.334 20 L HA 0.616 4.982 4.340 0.044 0.000 0.275 20 L C 0.231 177.129 176.870 0.046 0.000 1.036 20 L CA -0.364 54.333 54.840 -0.238 0.000 0.807 20 L CB 1.729 43.346 42.059 -0.736 0.000 1.231 20 L HN 0.422 nan 8.230 nan 0.000 0.438 21 T N 0.540 115.227 114.554 0.221 0.000 2.863 21 T HA 0.334 4.710 4.350 0.044 0.000 0.285 21 T C -1.201 173.740 174.700 0.401 0.000 1.009 21 T CA -0.413 61.892 62.100 0.341 0.000 0.989 21 T CB 1.700 70.743 68.868 0.292 0.000 1.004 21 T HN 0.620 nan 8.240 nan 0.000 0.455 22 c N 3.021 121.774 118.600 0.255 0.000 2.340 22 c HA 0.753 5.349 4.570 0.044 0.000 0.323 22 c C -0.194 173.866 174.090 -0.050 0.000 1.260 22 c CA -0.326 56.061 56.329 0.097 0.000 1.464 22 c CB -0.421 42.015 42.510 -0.123 0.000 2.156 22 c HN 0.882 nan 8.230 nan 0.000 0.476 23 S N 5.227 120.890 115.700 -0.061 0.000 2.454 23 S HA 0.840 5.337 4.470 0.044 0.000 0.306 23 S C -0.740 173.759 174.600 -0.167 0.000 1.100 23 S CA -0.386 57.668 58.200 -0.243 0.000 1.087 23 S CB 0.783 63.883 63.200 -0.165 0.000 1.019 23 S HN 0.723 nan 8.310 nan 0.000 0.480 24 F N -0.081 119.761 119.950 -0.179 0.000 2.620 24 F HA 0.926 5.479 4.527 0.043 0.000 0.320 24 F C -0.116 175.511 175.800 -0.289 0.000 1.069 24 F CA -1.030 56.843 58.000 -0.211 0.000 0.953 24 F CB 1.303 40.141 39.000 -0.269 0.000 1.322 24 F HN 0.517 nan 8.300 nan 0.000 0.479 25 S N -0.849 114.868 115.700 0.028 0.000 2.618 25 S HA 0.742 5.239 4.470 0.044 0.000 0.277 25 S C 0.035 174.663 174.600 0.046 0.000 1.138 25 S CA -0.416 57.762 58.200 -0.038 0.000 0.844 25 S CB 1.172 64.349 63.200 -0.038 0.000 1.127 25 S HN 2.391 nan 8.310 nan 0.000 0.474 26 G N 0.086 108.907 108.800 0.035 0.000 2.175 26 G HA2 -0.050 3.936 3.960 0.044 0.000 0.244 26 G HA3 -0.050 3.936 3.960 0.044 0.000 0.244 26 G C -0.167 174.857 174.900 0.207 0.000 0.982 26 G CA 0.470 45.626 45.100 0.093 0.000 0.641 26 G HN 2.038 nan 8.290 nan 0.000 0.527 27 F N -1.481 118.479 119.950 0.017 0.000 2.817 27 F HA 0.819 5.372 4.527 0.044 0.000 0.317 27 F C -0.682 175.184 175.800 0.109 0.000 1.168 27 F CA -0.772 57.230 58.000 0.003 0.000 0.911 27 F CB 1.129 40.071 39.000 -0.096 0.000 1.337 27 F HN 0.537 nan 8.300 nan 0.000 0.464 28 S N 1.045 116.835 115.700 0.150 0.000 2.538 28 S HA 0.510 5.007 4.470 0.044 0.000 0.288 28 S C -0.422 174.304 174.600 0.211 0.000 1.108 28 S CA -0.554 57.711 58.200 0.109 0.000 0.971 28 S CB 1.659 64.915 63.200 0.092 0.000 1.041 28 S HN 0.917 nan 8.310 nan 0.000 0.483 29 L N 5.147 126.500 121.223 0.216 0.000 2.610 29 L HA 0.237 4.604 4.340 0.044 0.000 0.232 29 L C 2.039 179.077 176.870 0.279 0.000 1.149 29 L CA 1.576 56.563 54.840 0.244 0.000 0.872 29 L CB -0.593 41.615 42.059 0.250 0.000 0.992 29 L HN 0.841 nan 8.230 nan 0.000 0.447 30 S N -3.129 112.705 115.700 0.222 0.000 2.528 30 S HA 0.052 4.549 4.470 0.044 0.000 0.219 30 S C 0.899 175.606 174.600 0.180 0.000 0.985 30 S CA -0.121 58.219 58.200 0.233 0.000 0.914 30 S CB -0.746 62.551 63.200 0.163 0.000 0.776 30 S HN 0.380 nan 8.310 nan 0.000 0.526 31 T N 3.248 117.859 114.554 0.096 0.000 2.853 31 T HA 0.195 4.571 4.350 0.044 0.000 0.298 31 T C 0.078 174.572 174.700 -0.344 0.000 0.978 31 T CA 0.111 62.171 62.100 -0.067 0.000 1.152 31 T CB 0.880 69.728 68.868 -0.033 0.000 0.914 31 T HN 0.365 nan 8.240 nan 0.000 0.539 32 S N 2.544 117.846 115.700 -0.662 0.000 2.515 32 S HA 0.382 4.878 4.470 0.044 0.000 0.285 32 S C 1.514 175.424 174.600 -1.149 0.000 1.265 32 S CA 0.722 57.992 58.200 -1.551 0.000 1.079 32 S CB -0.555 61.947 63.200 -1.164 0.000 0.877 32 S HN 1.139 nan 8.310 nan 0.000 0.493 33 G N 3.782 111.697 108.800 -1.474 0.000 2.218 33 G HA2 -0.231 3.755 3.960 0.044 0.000 0.216 33 G HA3 -0.231 3.755 3.960 0.044 0.000 0.216 33 G C -0.013 174.628 174.900 -0.432 0.000 0.994 33 G CA 0.240 44.722 45.100 -1.031 0.000 0.637 33 G HN 0.750 nan 8.290 nan 0.000 0.505 34 M N 1.225 120.757 119.600 -0.113 0.000 2.227 34 M HA 0.704 5.210 4.480 0.044 0.000 0.316 34 M C 0.811 177.449 176.300 0.564 0.000 1.144 34 M CA 0.888 56.304 55.300 0.194 0.000 1.121 34 M CB 1.296 33.980 32.600 0.139 0.000 1.440 34 M HN 1.415 nan 8.290 nan 0.000 0.473 35 G N 0.702 109.237 108.800 -0.441 0.000 2.317 35 G HA2 0.384 4.370 3.960 0.044 0.000 0.293 35 G HA3 0.384 4.370 3.960 0.044 0.000 0.293 35 G C -2.534 172.102 174.900 -0.440 0.000 1.287 35 G CA -0.970 44.018 45.100 -0.187 0.000 0.850 35 G HN 0.702 nan 8.290 nan 0.000 0.515 36 W N -0.396 120.875 121.300 -0.049 0.000 2.998 36 W HA 0.783 5.469 4.660 0.043 0.000 0.335 36 W C -0.343 176.109 176.519 -0.113 0.000 1.110 36 W CA -0.653 56.658 57.345 -0.057 0.000 1.230 36 W CB 2.104 31.552 29.460 -0.020 0.000 1.405 36 W HN 0.395 nan 8.180 nan 0.000 0.493 37 I N 3.431 124.116 120.570 0.190 0.000 2.730 37 I HA 0.576 4.772 4.170 0.044 0.000 0.298 37 I C -0.159 176.100 176.117 0.236 0.000 1.089 37 I CA -1.391 60.004 61.300 0.159 0.000 1.041 37 I CB 2.203 40.244 38.000 0.069 0.000 1.235 37 I HN 0.458 nan 8.210 nan 0.000 0.423 38 R N 3.999 124.546 120.500 0.079 0.000 2.888 38 R HA 0.735 5.101 4.340 0.044 0.000 0.266 38 R C -1.326 174.963 176.300 -0.019 0.000 1.020 38 R CA -0.910 55.100 56.100 -0.150 0.000 0.963 38 R CB 2.179 32.058 30.300 -0.701 0.000 1.197 38 R HN 0.621 nan 8.270 nan 0.000 0.481 39 Q N 1.614 121.370 119.800 -0.072 0.000 2.309 39 Q HA 0.375 4.741 4.340 0.044 0.000 0.254 39 Q C -2.689 173.298 176.000 -0.022 0.000 0.938 39 Q CA -2.056 53.765 55.803 0.030 0.000 0.789 39 Q CB 2.716 31.561 28.738 0.179 0.000 1.313 39 Q HN 0.467 nan 8.270 nan 0.000 0.438 40 P HA -0.020 nan 4.420 nan 0.000 0.269 40 P C -0.657 176.666 177.300 0.038 0.000 1.209 40 P CA -0.014 63.096 63.100 0.016 0.000 0.776 40 P CB 0.970 32.686 31.700 0.026 0.000 0.876 41 S N 2.013 117.742 115.700 0.050 0.000 2.544 41 S HA 0.301 4.797 4.470 0.044 0.000 0.290 41 S C 1.498 176.131 174.600 0.055 0.000 1.276 41 S CA 0.967 59.200 58.200 0.055 0.000 1.075 41 S CB -1.394 61.845 63.200 0.064 0.000 0.849 41 S HN 0.880 nan 8.310 nan 0.000 0.494 42 G N 3.957 112.788 108.800 0.051 0.000 2.184 42 G HA2 -0.233 3.753 3.960 0.044 0.000 0.264 42 G HA3 -0.233 3.753 3.960 0.044 0.000 0.264 42 G C 0.086 175.011 174.900 0.042 0.000 0.975 42 G CA 0.835 45.962 45.100 0.046 0.000 0.642 42 G HN 0.727 nan 8.290 nan 0.000 0.536 43 K N -0.485 119.941 120.400 0.043 0.000 2.279 43 K HA 0.657 5.003 4.320 0.044 0.000 0.238 43 K C 1.079 177.705 176.600 0.044 0.000 1.084 43 K CA -0.551 55.760 56.287 0.041 0.000 0.885 43 K CB 1.111 33.635 32.500 0.040 0.000 1.319 43 K HN 0.215 nan 8.250 nan 0.000 0.494 44 G N 0.292 109.119 108.800 0.046 0.000 2.508 44 G HA2 0.395 4.381 3.960 0.044 0.000 0.278 44 G HA3 0.395 4.381 3.960 0.044 0.000 0.278 44 G C -0.656 174.288 174.900 0.072 0.000 1.389 44 G CA -0.697 44.435 45.100 0.053 0.000 1.050 44 G HN 0.284 nan 8.290 nan 0.000 0.522 45 L N -0.186 121.090 121.223 0.090 0.000 2.295 45 L HA 0.464 4.830 4.340 0.044 0.000 0.285 45 L C 0.050 177.002 176.870 0.137 0.000 1.035 45 L CA -0.358 54.559 54.840 0.129 0.000 0.806 45 L CB 1.808 43.960 42.059 0.155 0.000 1.214 45 L HN 0.574 nan 8.230 nan 0.000 0.426 46 E N 2.580 122.863 120.200 0.139 0.000 2.218 46 E HA 0.154 4.530 4.350 0.044 0.000 0.263 46 E C -1.564 175.152 176.600 0.194 0.000 0.879 46 E CA -0.799 55.691 56.400 0.150 0.000 0.762 46 E CB 1.299 31.052 29.700 0.088 0.000 1.166 46 E HN 0.484 nan 8.360 nan 0.000 0.415 47 W N 6.478 127.819 121.300 0.068 0.000 2.238 47 W HA 0.223 4.909 4.660 0.043 0.000 0.321 47 W C -0.475 176.107 176.519 0.103 0.000 1.293 47 W CA -0.166 57.218 57.345 0.065 0.000 1.204 47 W CB 0.608 30.111 29.460 0.072 0.000 1.167 47 W HN 0.669 nan 8.180 nan 0.000 0.553 48 L N 4.153 124.977 121.223 -0.666 0.000 2.453 48 L HA 0.565 4.932 4.340 0.044 0.000 0.190 48 L C 0.816 177.055 176.870 -1.052 0.000 1.093 48 L CA 0.345 54.830 54.840 -0.592 0.000 0.834 48 L CB -0.688 41.265 42.059 -0.175 0.000 1.090 48 L HN 0.522 nan 8.230 nan 0.000 0.489 49 A N -1.590 120.580 122.820 -1.083 0.000 2.586 49 A HA 0.647 4.993 4.320 0.044 0.000 0.291 49 A C -1.967 175.532 177.584 -0.142 0.000 1.062 49 A CA -0.354 51.256 52.037 -0.711 0.000 0.666 49 A CB 1.207 19.979 19.000 -0.380 0.000 1.281 49 A HN 0.254 nan 8.150 nan 0.000 0.421 50 H N -0.559 118.436 119.070 -0.126 0.000 2.894 50 H HA 0.768 5.350 4.556 0.044 0.000 0.367 50 H C -1.580 173.535 175.328 -0.356 0.000 1.144 50 H CA -0.277 55.679 56.048 -0.153 0.000 1.180 50 H CB 1.504 31.206 29.762 -0.101 0.000 1.758 50 H HN 0.794 nan 8.280 nan 0.000 0.541 51 I N 3.808 124.011 120.570 -0.611 0.000 2.545 51 I HA 0.344 4.540 4.170 0.044 0.000 0.292 51 I C -1.197 174.635 176.117 -0.476 0.000 1.040 51 I CA -0.653 60.397 61.300 -0.417 0.000 1.068 51 I CB 1.046 38.943 38.000 -0.172 0.000 1.251 51 I HN 0.592 nan 8.210 nan 0.000 0.424 52 W N 6.571 127.881 121.300 0.016 0.000 2.497 52 W HA 0.287 4.973 4.660 0.044 0.000 0.359 52 W C 0.963 177.512 176.519 0.050 0.000 1.131 52 W CA -0.609 56.796 57.345 0.100 0.000 1.280 52 W CB 0.475 29.991 29.460 0.093 0.000 1.319 52 W HN 0.579 nan 8.180 nan 0.000 0.626 53 W N 1.099 122.632 121.300 0.388 0.000 2.313 53 W HA -0.238 4.448 4.660 0.044 0.000 0.293 53 W C 0.627 177.264 176.519 0.197 0.000 1.216 53 W CA 1.806 59.292 57.345 0.235 0.000 1.223 53 W CB -1.203 28.380 29.460 0.205 0.000 1.138 53 W HN 0.397 nan 8.180 nan 0.000 0.535 54 D N -0.636 119.294 120.400 -0.783 0.000 2.427 54 D HA 0.018 4.685 4.640 0.044 0.000 0.224 54 D C 0.309 176.422 176.300 -0.312 0.000 1.157 54 D CA 0.320 53.846 54.000 -0.790 0.000 0.828 54 D CB -0.722 39.152 40.800 -1.545 0.000 0.974 54 D HN -0.025 nan 8.370 nan 0.000 0.498 55 D N -0.386 119.949 120.400 -0.108 0.000 2.911 55 D HA -0.193 4.473 4.640 0.044 0.000 0.199 55 D C -0.370 175.950 176.300 0.033 0.000 1.041 55 D CA 1.101 55.096 54.000 -0.009 0.000 1.013 55 D CB -1.345 39.450 40.800 -0.010 0.000 1.093 55 D HN 0.465 nan 8.370 nan 0.000 0.431 56 D N 0.937 121.366 120.400 0.049 0.000 2.472 56 D HA 0.076 4.742 4.640 0.044 0.000 0.248 56 D C 0.080 176.526 176.300 0.243 0.000 1.174 56 D CA 0.666 54.762 54.000 0.161 0.000 0.883 56 D CB 0.393 41.292 40.800 0.165 0.000 1.149 56 D HN 0.143 nan 8.370 nan 0.000 0.488 57 R N 2.519 123.106 120.500 0.145 0.000 2.445 57 R HA 0.440 4.806 4.340 0.044 0.000 0.308 57 R C -0.695 175.611 176.300 0.009 0.000 0.961 57 R CA -0.802 55.293 56.100 -0.009 0.000 0.862 57 R CB 1.839 32.113 30.300 -0.042 0.000 1.144 57 R HN 0.284 nan 8.270 nan 0.000 0.447 58 S N 2.700 118.362 115.700 -0.063 0.000 2.478 58 S HA 0.531 5.027 4.470 0.044 0.000 0.312 58 S C -1.434 173.154 174.600 -0.020 0.000 1.094 58 S CA -0.488 57.804 58.200 0.154 0.000 1.081 58 S CB 0.482 63.928 63.200 0.411 0.000 1.007 58 S HN 0.428 nan 8.310 nan 0.000 0.475 59 Y N 2.497 122.943 120.300 0.242 0.000 2.524 59 Y HA 0.425 5.001 4.550 0.044 0.000 0.344 59 Y C 0.521 176.477 175.900 0.093 0.000 1.012 59 Y CA -1.087 57.018 58.100 0.007 0.000 1.068 59 Y CB 1.034 39.501 38.460 0.011 0.000 1.249 59 Y HN 0.581 nan 8.280 nan 0.000 0.468 60 N N 3.594 122.300 118.700 0.010 0.000 2.427 60 N HA 0.057 4.823 4.740 0.044 0.000 0.269 60 N C -2.079 173.544 175.510 0.188 0.000 1.235 60 N CA -1.374 51.801 53.050 0.209 0.000 0.934 60 N CB 1.091 39.623 38.487 0.075 0.000 1.121 60 N HN 0.355 nan 8.380 nan 0.000 0.480 61 P HA -0.053 nan 4.420 nan 0.000 0.218 61 P C 1.096 178.444 177.300 0.081 0.000 1.148 61 P CA 0.957 64.138 63.100 0.134 0.000 0.822 61 P CB 0.324 32.105 31.700 0.135 0.000 0.784 62 S N -0.795 114.958 115.700 0.088 0.000 2.419 62 S HA -0.041 4.455 4.470 0.044 0.000 0.233 62 S C 1.351 175.972 174.600 0.034 0.000 1.016 62 S CA 0.969 59.204 58.200 0.059 0.000 0.974 62 S CB -0.696 62.545 63.200 0.068 0.000 0.786 62 S HN 0.177 nan 8.310 nan 0.000 0.492 63 L N 0.410 121.650 121.223 0.029 0.000 2.818 63 L HA 0.318 4.684 4.340 0.044 0.000 0.243 63 L C 1.653 178.496 176.870 -0.046 0.000 1.185 63 L CA -0.079 54.761 54.840 -0.001 0.000 0.988 63 L CB -0.056 42.007 42.059 0.007 0.000 1.292 63 L HN 0.070 nan 8.230 nan 0.000 0.519 64 K N 1.371 121.737 120.400 -0.057 0.000 2.152 64 K HA -0.180 4.166 4.320 0.044 0.000 0.206 64 K C 2.269 178.766 176.600 -0.172 0.000 1.048 64 K CA 1.787 57.981 56.287 -0.154 0.000 0.933 64 K CB 0.033 32.471 32.500 -0.103 0.000 0.721 64 K HN 0.361 nan 8.250 nan 0.000 0.447 65 S N -0.628 115.013 115.700 -0.099 0.000 2.515 65 S HA -0.081 4.415 4.470 0.044 0.000 0.231 65 S C 1.630 176.178 174.600 -0.087 0.000 0.987 65 S CA 0.659 58.807 58.200 -0.086 0.000 0.936 65 S CB -0.010 63.159 63.200 -0.052 0.000 0.766 65 S HN 0.412 nan 8.310 nan 0.000 0.528 66 Q N -0.206 119.542 119.800 -0.087 0.000 2.316 66 Q HA 0.427 4.794 4.340 0.044 0.000 0.235 66 Q C -0.276 175.673 176.000 -0.085 0.000 0.863 66 Q CA 0.031 55.791 55.803 -0.072 0.000 0.939 66 Q CB 0.560 29.271 28.738 -0.045 0.000 1.108 66 Q HN 0.484 nan 8.270 nan 0.000 0.522 67 L N 0.968 122.120 121.223 -0.119 0.000 2.309 67 L HA 0.472 4.838 4.340 0.044 0.000 0.282 67 L C -0.496 176.308 176.870 -0.110 0.000 1.036 67 L CA -0.326 54.467 54.840 -0.078 0.000 0.806 67 L CB 1.945 44.011 42.059 0.011 0.000 1.220 67 L HN -0.144 nan 8.230 nan 0.000 0.429 68 T N 3.814 118.398 114.554 0.049 0.000 2.949 68 T HA 0.455 4.831 4.350 0.044 0.000 0.300 68 T C -0.613 174.220 174.700 0.222 0.000 0.988 68 T CA -0.282 61.913 62.100 0.158 0.000 0.993 68 T CB 1.728 70.625 68.868 0.049 0.000 0.984 68 T HN 0.364 nan 8.240 nan 0.000 0.442 69 I N 3.597 124.367 120.570 0.334 0.000 2.412 69 I HA 0.705 4.901 4.170 0.044 0.000 0.296 69 I C -0.051 176.172 176.117 0.178 0.000 0.987 69 I CA -0.037 61.366 61.300 0.172 0.000 1.180 69 I CB 0.978 38.986 38.000 0.013 0.000 1.340 69 I HN 0.828 nan 8.210 nan 0.000 0.455 70 S N 6.347 122.183 115.700 0.226 0.000 2.705 70 S HA 0.723 5.219 4.470 0.044 0.000 0.280 70 S C -1.170 173.615 174.600 0.308 0.000 1.174 70 S CA -0.924 57.426 58.200 0.250 0.000 0.823 70 S CB 2.185 65.537 63.200 0.254 0.000 1.162 70 S HN 0.735 nan 8.310 nan 0.000 0.487 71 K N -0.553 120.022 120.400 0.293 0.000 2.522 71 K HA 0.688 5.034 4.320 0.044 0.000 0.275 71 K C -2.184 174.591 176.600 0.292 0.000 1.006 71 K CA -0.762 55.654 56.287 0.214 0.000 0.890 71 K CB 1.853 34.428 32.500 0.125 0.000 1.475 71 K HN 0.491 nan 8.250 nan 0.000 0.441 72 D N 0.543 121.064 120.400 0.202 0.000 2.363 72 D HA 0.304 4.970 4.640 0.044 0.000 0.258 72 D C 0.494 176.840 176.300 0.076 0.000 1.259 72 D CA -0.373 53.733 54.000 0.176 0.000 0.921 72 D CB 1.461 42.416 40.800 0.258 0.000 1.201 72 D HN 0.669 nan 8.370 nan 0.000 0.524 73 A N 2.876 125.756 122.820 0.101 0.000 1.908 73 A HA -0.087 4.259 4.320 0.044 0.000 0.218 73 A C 2.164 179.774 177.584 0.044 0.000 1.181 73 A CA 2.032 54.133 52.037 0.106 0.000 0.627 73 A CB -0.445 18.639 19.000 0.141 0.000 0.818 73 A HN 0.585 nan 8.150 nan 0.000 0.445 74 A N -0.422 122.421 122.820 0.038 0.000 1.940 74 A HA -0.169 4.177 4.320 0.044 0.000 0.219 74 A C 2.135 179.698 177.584 -0.036 0.000 1.176 74 A CA 1.602 53.645 52.037 0.011 0.000 0.631 74 A CB -0.355 18.659 19.000 0.023 0.000 0.814 74 A HN 0.561 nan 8.150 nan 0.000 0.446 75 R N -1.055 119.413 120.500 -0.054 0.000 2.359 75 R HA 0.146 4.512 4.340 0.044 0.000 0.231 75 R C -0.472 175.670 176.300 -0.262 0.000 0.913 75 R CA 0.295 56.331 56.100 -0.106 0.000 1.075 75 R CB -0.237 30.039 30.300 -0.039 0.000 1.087 75 R HN 0.691 nan 8.270 nan 0.000 0.515 76 N N 1.859 120.344 118.700 -0.358 0.000 2.725 76 N HA -0.222 4.544 4.740 0.044 0.000 0.251 76 N C -1.132 173.632 175.510 -1.244 0.000 1.031 76 N CA 0.574 53.080 53.050 -0.908 0.000 0.720 76 N CB -0.648 37.276 38.487 -0.939 0.000 0.930 76 N HN 0.363 nan 8.380 nan 0.000 0.543 77 Q N -0.258 119.164 119.800 -0.631 0.000 2.397 77 Q HA 0.757 5.123 4.340 0.044 0.000 0.275 77 Q C -0.885 174.849 176.000 -0.444 0.000 1.090 77 Q CA -0.913 54.556 55.803 -0.558 0.000 0.809 77 Q CB 2.963 31.415 28.738 -0.476 0.000 1.362 77 Q HN 0.024 nan 8.270 nan 0.000 0.431 78 V N 1.713 121.346 119.914 -0.469 0.000 2.914 78 V HA 0.625 4.771 4.120 0.044 0.000 0.314 78 V C -1.276 174.510 176.094 -0.513 0.000 1.084 78 V CA -0.698 61.377 62.300 -0.376 0.000 0.963 78 V CB 1.594 33.421 31.823 0.006 0.000 1.025 78 V HN 0.579 nan 8.190 nan 0.000 0.432 79 F N 3.232 123.368 119.950 0.310 0.000 2.576 79 F HA 0.804 5.357 4.527 0.044 0.000 0.313 79 F C -0.560 175.290 175.800 0.083 0.000 1.078 79 F CA -0.878 57.241 58.000 0.199 0.000 0.921 79 F CB 1.872 40.918 39.000 0.077 0.000 1.232 79 F HN 0.273 nan 8.300 nan 0.000 0.459 80 L N 2.736 123.919 121.223 -0.066 0.000 2.409 80 L HA 0.628 4.995 4.340 0.044 0.000 0.272 80 L C -0.835 175.886 176.870 -0.247 0.000 0.980 80 L CA -0.497 54.149 54.840 -0.323 0.000 0.826 80 L CB 1.733 43.192 42.059 -1.001 0.000 1.268 80 L HN 0.722 nan 8.230 nan 0.000 0.407 81 R N 3.888 124.309 120.500 -0.132 0.000 2.664 81 R HA 0.943 5.309 4.340 0.044 0.000 0.286 81 R C -1.614 174.614 176.300 -0.120 0.000 0.967 81 R CA -0.452 55.578 56.100 -0.118 0.000 0.933 81 R CB 1.687 31.948 30.300 -0.064 0.000 1.146 81 R HN 0.654 nan 8.270 nan 0.000 0.468 82 V N -0.244 119.654 119.914 -0.027 0.000 3.155 82 V HA 0.427 4.573 4.120 0.044 0.000 0.272 82 V C -1.965 174.124 176.094 -0.007 0.000 1.639 82 V CA -1.076 61.216 62.300 -0.014 0.000 1.006 82 V CB 1.710 33.521 31.823 -0.020 0.000 1.244 82 V HN 1.003 nan 8.190 nan 0.000 0.458 83 D N 0.186 120.589 120.400 0.006 0.000 2.758 83 D HA 0.587 5.253 4.640 0.044 0.000 0.279 83 D C 1.175 177.486 176.300 0.018 0.000 1.111 83 D CA 0.325 54.327 54.000 0.004 0.000 1.109 83 D CB 1.081 41.881 40.800 -0.001 0.000 1.428 83 D HN 0.991 nan 8.370 nan 0.000 0.586 84 T N -3.134 111.426 114.554 0.011 0.000 2.833 84 T HA -0.089 4.287 4.350 0.044 0.000 0.269 84 T C 1.870 176.594 174.700 0.039 0.000 1.054 84 T CA 1.274 63.386 62.100 0.021 0.000 1.135 84 T CB -0.795 68.073 68.868 -0.001 0.000 0.869 84 T HN 0.556 nan 8.240 nan 0.000 0.466 85 A N 1.703 124.543 122.820 0.033 0.000 2.172 85 A HA 0.001 4.347 4.320 0.044 0.000 0.216 85 A C 1.902 179.520 177.584 0.058 0.000 1.154 85 A CA 1.088 53.148 52.037 0.040 0.000 0.701 85 A CB -0.443 18.575 19.000 0.029 0.000 0.789 85 A HN 0.513 nan 8.150 nan 0.000 0.465 86 D N -0.076 120.369 120.400 0.075 0.000 2.349 86 D HA 0.006 4.672 4.640 0.044 0.000 0.224 86 D C -0.008 176.405 176.300 0.187 0.000 1.029 86 D CA 0.442 54.520 54.000 0.130 0.000 0.879 86 D CB -0.127 40.746 40.800 0.121 0.000 0.906 86 D HN 0.190 nan 8.370 nan 0.000 0.528 87 T N 1.585 116.219 114.554 0.134 0.000 2.829 87 T HA 0.385 4.761 4.350 0.044 0.000 0.293 87 T C 0.213 174.990 174.700 0.128 0.000 0.970 87 T CA 0.100 62.289 62.100 0.149 0.000 1.168 87 T CB 0.716 69.659 68.868 0.126 0.000 0.911 87 T HN 0.154 nan 8.240 nan 0.000 0.535 88 A N 3.343 126.261 122.820 0.164 0.000 2.549 88 A HA 0.602 4.948 4.320 0.044 0.000 0.291 88 A C -0.278 177.332 177.584 0.042 0.000 1.034 88 A CA -1.017 51.031 52.037 0.018 0.000 0.655 88 A CB 0.815 19.676 19.000 -0.232 0.000 1.299 88 A HN 0.539 nan 8.150 nan 0.000 0.427 89 T N 1.481 115.981 114.554 -0.091 0.000 2.817 89 T HA 0.528 4.904 4.350 0.044 0.000 0.293 89 T C -1.193 173.303 174.700 -0.340 0.000 0.964 89 T CA 0.778 62.782 62.100 -0.160 0.000 1.085 89 T CB -0.171 68.537 68.868 -0.268 0.000 0.921 89 T HN 0.324 nan 8.240 nan 0.000 0.502 90 Y N 2.492 122.690 120.300 -0.170 0.000 2.342 90 Y HA 0.423 4.999 4.550 0.043 0.000 0.338 90 Y C -0.414 175.528 175.900 0.069 0.000 0.965 90 Y CA -1.000 57.121 58.100 0.034 0.000 1.159 90 Y CB 0.712 39.233 38.460 0.102 0.000 1.157 90 Y HN 0.576 nan 8.280 nan 0.000 0.486 91 Y N 1.706 122.244 120.300 0.396 0.000 2.342 91 Y HA 0.425 5.001 4.550 0.043 0.000 0.334 91 Y C 0.143 176.062 175.900 0.031 0.000 1.067 91 Y CA -0.994 57.266 58.100 0.266 0.000 1.128 91 Y CB 1.284 39.939 38.460 0.325 0.000 1.200 91 Y HN 0.577 nan 8.280 nan 0.000 0.464 92 c N 5.463 124.017 118.600 -0.078 0.000 2.330 92 c HA 0.875 5.471 4.570 0.044 0.000 0.344 92 c C -0.382 173.503 174.090 -0.342 0.000 1.273 92 c CA -0.445 55.515 56.329 -0.615 0.000 1.879 92 c CB -1.214 40.876 42.510 -0.700 0.000 2.376 92 c HN 0.700 nan 8.230 nan 0.000 0.534 93 V N 4.749 124.393 119.914 -0.450 0.000 2.841 93 V HA 0.658 4.804 4.120 0.044 0.000 0.310 93 V C -0.532 175.449 176.094 -0.188 0.000 1.090 93 V CA -0.942 61.112 62.300 -0.410 0.000 0.930 93 V CB 1.438 32.742 31.823 -0.865 0.000 1.014 93 V HN 1.043 nan 8.190 nan 0.000 0.425 94 R N 3.074 123.504 120.500 -0.116 0.000 2.404 94 R HA 0.766 5.132 4.340 0.044 0.000 0.291 94 R C -0.411 175.915 176.300 0.042 0.000 1.025 94 R CA -0.625 55.395 56.100 -0.134 0.000 0.991 94 R CB 1.187 31.241 30.300 -0.410 0.000 1.053 94 R HN 0.999 nan 8.270 nan 0.000 0.479 95 R N 2.759 123.316 120.500 0.095 0.000 2.522 95 R HA 0.418 4.784 4.340 0.044 0.000 0.273 95 R C -1.816 174.599 176.300 0.192 0.000 1.133 95 R CA -0.456 55.640 56.100 -0.008 0.000 0.969 95 R CB 1.913 32.012 30.300 -0.335 0.000 1.235 95 R HN 0.787 nan 8.270 nan 0.000 0.433 96 A N 1.612 124.495 122.820 0.105 0.000 2.269 96 A HA 0.343 4.690 4.320 0.044 0.000 0.319 96 A C -0.133 177.565 177.584 0.189 0.000 1.110 96 A CA -0.447 51.694 52.037 0.174 0.000 0.847 96 A CB 0.482 19.453 19.000 -0.048 0.000 1.161 96 A HN 0.989 nan 8.150 nan 0.000 0.497 97 H N -1.258 117.861 119.070 0.081 0.000 2.542 97 H HA 0.369 4.951 4.556 0.044 0.000 0.283 97 H C 0.117 175.373 175.328 -0.120 0.000 1.059 97 H CA 0.337 56.305 56.048 -0.132 0.000 1.162 97 H CB -0.457 28.988 29.762 -0.527 0.000 1.539 97 H HN 0.504 nan 8.280 nan 0.000 0.543 98 T N -2.116 112.334 114.554 -0.173 0.000 2.887 98 T HA 0.299 4.676 4.350 0.044 0.000 0.288 98 T C -0.039 174.605 174.700 -0.094 0.000 1.021 98 T CA -0.913 61.113 62.100 -0.123 0.000 1.000 98 T CB 1.485 70.236 68.868 -0.195 0.000 1.034 98 T HN 0.174 nan 8.240 nan 0.000 0.467 99 T N 3.684 118.196 114.554 -0.069 0.000 2.761 99 T HA 0.096 4.473 4.350 0.044 0.000 0.262 99 T C -0.120 174.539 174.700 -0.067 0.000 0.968 99 T CA 0.292 62.354 62.100 -0.063 0.000 1.235 99 T CB -1.251 67.587 68.868 -0.051 0.000 0.925 99 T HN 0.508 nan 8.240 nan 0.000 0.545 100 F N 2.323 122.220 119.950 -0.087 0.000 2.679 100 F HA 0.300 4.854 4.527 0.045 0.000 0.351 100 F C 1.489 177.303 175.800 0.024 0.000 1.279 100 F CA -1.050 56.865 58.000 -0.142 0.000 1.227 100 F CB -0.131 38.726 39.000 -0.237 0.000 1.623 100 F HN 0.665 nan 8.300 nan 0.000 0.666 101 A N 2.128 124.949 122.820 0.000 0.000 1.903 101 A HA 0.013 4.359 4.320 0.044 0.000 0.213 101 A C 0.137 177.621 177.584 -0.167 0.000 1.185 101 A CA 0.622 52.550 52.037 -0.182 0.000 0.628 101 A CB -0.247 18.432 19.000 -0.536 0.000 0.830 101 A HN 0.520 nan 8.150 nan 0.000 0.446 102 Y N -1.359 119.006 120.300 0.108 0.000 2.335 102 Y HA 0.430 5.006 4.550 0.044 0.000 0.339 102 Y C -0.881 175.054 175.900 0.060 0.000 0.987 102 Y CA -0.764 57.398 58.100 0.104 0.000 1.140 102 Y CB 0.791 39.236 38.460 -0.024 0.000 1.173 102 Y HN 0.307 nan 8.280 nan 0.000 0.486 103 W N 1.462 122.834 121.300 0.119 0.000 2.736 103 W HA 0.644 5.331 4.660 0.045 0.000 0.335 103 W C 0.370 176.955 176.519 0.111 0.000 1.059 103 W CA -1.305 56.069 57.345 0.049 0.000 1.226 103 W CB 1.415 30.825 29.460 -0.084 0.000 1.416 103 W HN 0.659 nan 8.180 nan 0.000 0.505 104 G N 0.790 109.793 108.800 0.337 0.000 2.684 104 G HA2 0.203 4.189 3.960 0.044 0.000 0.255 104 G HA3 0.203 4.189 3.960 0.044 0.000 0.255 104 G C 0.614 175.754 174.900 0.400 0.000 1.219 104 G CA -0.348 44.934 45.100 0.303 0.000 0.901 104 G HN 0.680 nan 8.290 nan 0.000 0.548 105 Q N -0.788 119.187 119.800 0.292 0.000 2.435 105 Q HA 0.357 4.723 4.340 0.044 0.000 0.207 105 Q C 1.015 177.200 176.000 0.308 0.000 0.956 105 Q CA 0.573 56.547 55.803 0.286 0.000 0.917 105 Q CB 0.001 28.843 28.738 0.172 0.000 0.997 105 Q HN 1.537 nan 8.270 nan 0.000 0.497 106 G N -0.277 108.667 108.800 0.239 0.000 2.675 106 G HA2 -0.135 3.851 3.960 0.044 0.000 0.686 106 G HA3 -0.135 3.851 3.960 0.044 0.000 0.686 106 G C -0.915 173.996 174.900 0.019 0.000 1.215 106 G CA -0.310 44.763 45.100 -0.046 0.000 0.777 106 G HN 0.250 nan 8.290 nan 0.000 0.638 107 T N 0.473 115.056 114.554 0.049 0.000 2.824 107 T HA 0.579 4.955 4.350 0.044 0.000 0.282 107 T C -0.098 174.654 174.700 0.087 0.000 0.993 107 T CA -0.449 61.700 62.100 0.083 0.000 0.967 107 T CB 1.098 70.039 68.868 0.121 0.000 0.960 107 T HN 1.512 nan 8.240 nan 0.000 0.441 108 L N 6.728 127.988 121.223 0.060 0.000 2.331 108 L HA 0.683 5.049 4.340 0.044 0.000 0.278 108 L C -1.003 175.921 176.870 0.090 0.000 1.106 108 L CA 0.035 54.922 54.840 0.078 0.000 0.824 108 L CB 0.877 42.962 42.059 0.043 0.000 1.142 108 L HN 0.450 nan 8.230 nan 0.000 0.443 109 V N 4.349 124.349 119.914 0.143 0.000 2.444 109 V HA 0.482 4.628 4.120 0.044 0.000 0.294 109 V C -0.068 176.100 176.094 0.123 0.000 1.022 109 V CA -0.501 61.850 62.300 0.086 0.000 0.850 109 V CB 1.737 33.541 31.823 -0.032 0.000 0.992 109 V HN 0.850 nan 8.190 nan 0.000 0.426 110 T N 4.453 119.070 114.554 0.104 0.000 2.770 110 T HA 0.472 4.848 4.350 0.044 0.000 0.283 110 T C -0.268 174.511 174.700 0.131 0.000 0.988 110 T CA -0.330 61.858 62.100 0.145 0.000 0.957 110 T CB 1.426 70.404 68.868 0.184 0.000 0.930 110 T HN 0.337 nan 8.240 nan 0.000 0.443 111 V N 3.662 123.646 119.914 0.116 0.000 2.318 111 V HA 0.678 4.824 4.120 0.044 0.000 0.271 111 V C 0.164 176.298 176.094 0.066 0.000 1.030 111 V CA -0.352 61.992 62.300 0.073 0.000 0.844 111 V CB 0.832 32.684 31.823 0.049 0.000 1.015 111 V HN 0.903 nan 8.190 nan 0.000 0.460 112 S N 3.408 119.136 115.700 0.047 0.000 2.537 112 S HA 0.688 5.185 4.470 0.044 0.000 0.270 112 S C 0.483 175.021 174.600 -0.102 0.000 1.142 112 S CA 0.235 58.410 58.200 -0.042 0.000 0.870 112 S CB 2.108 65.275 63.200 -0.056 0.000 1.112 112 S HN 0.855 nan 8.310 nan 0.000 0.466 113 A N 2.377 125.100 122.820 -0.161 0.000 2.275 113 A HA 0.683 5.029 4.320 0.044 0.000 0.212 113 A C 1.069 178.508 177.584 -0.242 0.000 1.201 113 A CA 0.576 52.521 52.037 -0.154 0.000 0.843 113 A CB -0.659 18.271 19.000 -0.118 0.000 0.873 113 A HN 1.289 nan 8.150 nan 0.000 0.492 114 A N 0.738 123.274 122.820 -0.474 0.000 2.445 114 A HA 0.491 4.837 4.320 0.044 0.000 0.242 114 A C 0.163 177.490 177.584 -0.428 0.000 1.075 114 A CA -0.121 51.536 52.037 -0.634 0.000 0.777 114 A CB 0.283 18.497 19.000 -1.310 0.000 1.013 114 A HN 0.223 nan 8.150 nan 0.000 0.493 115 K N 1.037 121.327 120.400 -0.184 0.000 2.095 115 K HA 0.384 4.730 4.320 0.044 0.000 0.252 115 K C 0.013 176.735 176.600 0.203 0.000 0.977 115 K CA -0.412 55.890 56.287 0.024 0.000 0.900 115 K CB 0.738 33.250 32.500 0.020 0.000 1.060 115 K HN 0.672 nan 8.250 nan 0.000 0.449 116 T N 2.257 116.977 114.554 0.277 0.000 2.866 116 T HA 0.073 4.450 4.350 0.044 0.000 0.293 116 T C -0.155 174.695 174.700 0.250 0.000 1.005 116 T CA 0.650 62.944 62.100 0.323 0.000 1.162 116 T CB -0.125 68.873 68.868 0.216 0.000 0.968 116 T HN 0.359 nan 8.240 nan 0.000 0.530 117 T N 2.786 117.519 114.554 0.298 0.000 3.011 117 T HA 0.582 4.958 4.350 0.044 0.000 0.303 117 T C -0.035 174.748 174.700 0.139 0.000 0.997 117 T CA -0.727 61.485 62.100 0.187 0.000 1.007 117 T CB 1.444 70.402 68.868 0.149 0.000 1.017 117 T HN 0.737 nan 8.240 nan 0.000 0.443 118 A N 5.323 128.204 122.820 0.101 0.000 2.388 118 A HA 0.690 5.036 4.320 0.044 0.000 0.257 118 A C -2.091 175.471 177.584 -0.037 0.000 1.095 118 A CA -1.262 50.797 52.037 0.037 0.000 0.791 118 A CB -0.154 18.891 19.000 0.075 0.000 1.029 118 A HN 0.538 nan 8.150 nan 0.000 0.489 119 P HA 0.224 nan 4.420 nan 0.000 0.276 119 P C -0.455 176.776 177.300 -0.115 0.000 1.244 119 P CA -0.240 62.819 63.100 -0.069 0.000 0.801 119 P CB 0.959 32.581 31.700 -0.129 0.000 1.006 120 S N 0.081 115.678 115.700 -0.172 0.000 2.554 120 S HA 0.364 4.861 4.470 0.044 0.000 0.278 120 S C -0.041 174.195 174.600 -0.605 0.000 1.242 120 S CA -0.593 57.383 58.200 -0.373 0.000 1.051 120 S CB 0.724 63.678 63.200 -0.410 0.000 0.986 120 S HN 0.210 nan 8.310 nan 0.000 0.502 121 V N 4.034 123.604 119.914 -0.573 0.000 2.384 121 V HA 0.417 4.563 4.120 0.044 0.000 0.287 121 V C -1.220 174.631 176.094 -0.405 0.000 1.020 121 V CA -0.597 61.441 62.300 -0.436 0.000 0.850 121 V CB 0.324 32.013 31.823 -0.224 0.000 0.987 121 V HN 0.845 nan 8.190 nan 0.000 0.436 122 Y N 5.934 126.241 120.300 0.012 0.000 2.393 122 Y HA 0.531 5.089 4.550 0.013 0.000 0.341 122 Y C -2.240 173.682 175.900 0.036 0.000 0.988 122 Y CA -2.944 55.171 58.100 0.026 0.000 1.078 122 Y CB 2.666 41.145 38.460 0.032 0.000 1.203 122 Y HN 0.422 nan 8.280 nan 0.000 0.453 123 P HA 0.196 nan 4.420 nan 0.000 0.280 123 P C -1.019 176.373 177.300 0.153 0.000 1.244 123 P CA -0.172 63.026 63.100 0.163 0.000 0.784 123 P CB 1.402 33.192 31.700 0.150 0.000 0.913 124 L N 2.583 123.891 121.223 0.141 0.000 2.301 124 L HA 0.588 4.955 4.340 0.044 0.000 0.278 124 L C 0.553 177.448 176.870 0.043 0.000 1.022 124 L CA -0.745 54.152 54.840 0.096 0.000 0.854 124 L CB 1.200 43.319 42.059 0.101 0.000 1.226 124 L HN 0.356 nan 8.230 nan 0.000 0.429 125 A N 4.785 127.637 122.820 0.053 0.000 2.303 125 A HA 0.866 5.212 4.320 0.044 0.000 0.317 125 A C -2.389 175.221 177.584 0.044 0.000 1.149 125 A CA -1.486 50.577 52.037 0.044 0.000 0.822 125 A CB 0.499 19.602 19.000 0.170 0.000 1.131 125 A HN 0.392 nan 8.150 nan 0.000 0.493 126 P HA 0.249 nan 4.420 nan 0.000 0.271 126 P C 0.090 177.441 177.300 0.084 0.000 1.233 126 P CA -0.292 62.839 63.100 0.053 0.000 0.789 126 P CB 0.245 31.995 31.700 0.085 0.000 0.951 127 V N -0.944 119.006 119.914 0.059 0.000 3.032 127 V HA 0.005 4.151 4.120 0.044 0.000 0.307 127 V C 0.207 176.343 176.094 0.069 0.000 1.097 127 V CA -0.859 61.474 62.300 0.054 0.000 1.191 127 V CB -0.804 31.041 31.823 0.036 0.000 0.964 127 V HN 0.589 nan 8.190 nan 0.000 0.494 128 C N 4.407 123.741 119.300 0.057 0.000 2.502 128 C HA 0.556 5.042 4.460 0.044 0.000 0.404 128 C C 1.183 176.201 174.990 0.047 0.000 1.409 128 C CA 1.006 60.056 59.018 0.052 0.000 1.648 128 C CB -1.664 26.098 27.740 0.036 0.000 2.571 128 C HN 1.789 nan 8.230 nan 0.000 0.601 134 S N 0.099 115.811 115.700 0.019 0.000 2.453 134 S HA 0.260 4.756 4.470 0.044 0.000 0.231 134 S C 1.247 175.859 174.600 0.020 0.000 1.005 134 S CA 0.956 59.167 58.200 0.018 0.000 0.949 134 S CB 0.033 63.240 63.200 0.012 0.000 0.774 134 S HN 1.328 nan 8.310 nan 0.000 0.510 135 S N -0.237 115.474 115.700 0.018 0.000 2.599 135 S HA 0.765 5.262 4.470 0.044 0.000 0.287 135 S C -1.004 173.607 174.600 0.017 0.000 1.105 135 S CA -0.664 57.543 58.200 0.012 0.000 0.899 135 S CB 1.927 65.125 63.200 -0.004 0.000 1.100 135 S HN 0.525 nan 8.310 nan 0.000 0.482 136 V N 1.409 121.326 119.914 0.007 0.000 2.735 136 V HA 0.770 4.917 4.120 0.044 0.000 0.310 136 V C -0.936 175.098 176.094 -0.100 0.000 1.061 136 V CA -0.095 62.200 62.300 -0.008 0.000 0.913 136 V CB 2.136 34.004 31.823 0.075 0.000 1.005 136 V HN 1.130 nan 8.190 nan 0.000 0.428 137 T N 7.912 122.395 114.554 -0.119 0.000 2.792 137 T HA 0.673 5.050 4.350 0.044 0.000 0.280 137 T C -0.503 174.055 174.700 -0.236 0.000 0.990 137 T CA -0.200 61.802 62.100 -0.163 0.000 0.960 137 T CB 1.003 69.827 68.868 -0.073 0.000 0.939 137 T HN 0.576 nan 8.240 nan 0.000 0.439 138 L N 1.608 122.626 121.223 -0.342 0.000 2.286 138 L HA 0.992 5.358 4.340 0.044 0.000 0.265 138 L C 0.623 177.395 176.870 -0.163 0.000 1.012 138 L CA -1.061 53.572 54.840 -0.345 0.000 0.818 138 L CB 2.010 43.728 42.059 -0.569 0.000 1.337 138 L HN 0.782 nan 8.230 nan 0.000 0.438 139 G N -0.991 107.845 108.800 0.059 0.000 2.687 139 G HA2 0.619 4.606 3.960 0.044 0.000 0.291 139 G HA3 0.619 4.606 3.960 0.044 0.000 0.291 139 G C -2.189 172.968 174.900 0.428 0.000 1.420 139 G CA -0.346 44.935 45.100 0.302 0.000 0.796 139 G HN 0.595 nan 8.290 nan 0.000 0.485 140 c N -0.476 118.348 118.600 0.373 0.000 2.782 140 c HA 0.665 5.262 4.570 0.044 0.000 0.328 140 c C -0.936 173.243 174.090 0.147 0.000 1.145 140 c CA -0.591 55.842 56.329 0.173 0.000 1.358 140 c CB 0.923 43.397 42.510 -0.059 0.000 1.841 140 c HN 0.789 nan 8.230 nan 0.000 0.477 141 L N 4.518 125.819 121.223 0.131 0.000 2.313 141 L HA 0.800 5.167 4.340 0.044 0.000 0.283 141 L C -0.772 176.127 176.870 0.047 0.000 1.013 141 L CA 0.029 54.951 54.840 0.137 0.000 0.816 141 L CB 1.500 43.689 42.059 0.218 0.000 1.236 141 L HN 0.491 nan 8.230 nan 0.000 0.419 142 V N 5.482 125.428 119.914 0.052 0.000 2.304 142 V HA 0.455 4.601 4.120 0.044 0.000 0.278 142 V C -0.156 176.017 176.094 0.133 0.000 1.018 142 V CA -0.689 61.613 62.300 0.003 0.000 0.814 142 V CB 0.983 32.786 31.823 -0.033 0.000 1.021 142 V HN 0.749 nan 8.190 nan 0.000 0.440 143 K N 3.228 123.660 120.400 0.054 0.000 2.244 143 K HA 0.657 5.003 4.320 0.044 0.000 0.260 143 K C 0.563 177.226 176.600 0.105 0.000 0.951 143 K CA 0.201 56.554 56.287 0.110 0.000 0.826 143 K CB 1.568 34.149 32.500 0.134 0.000 1.108 143 K HN 0.948 nan 8.250 nan 0.000 0.433 144 G N 3.744 112.593 108.800 0.082 0.000 2.401 144 G HA2 -0.249 3.737 3.960 0.044 0.000 0.283 144 G HA3 -0.249 3.737 3.960 0.044 0.000 0.283 144 G C -0.950 173.994 174.900 0.074 0.000 1.117 144 G CA 0.592 45.712 45.100 0.034 0.000 1.051 144 G HN 0.648 nan 8.290 nan 0.000 0.510 145 Y N -1.733 118.567 120.300 -0.001 0.000 2.562 145 Y HA 0.897 5.466 4.550 0.032 0.000 0.343 145 Y C -0.525 175.493 175.900 0.197 0.000 1.025 145 Y CA -2.902 55.146 58.100 -0.088 0.000 1.082 145 Y CB 1.698 39.890 38.460 -0.448 0.000 1.264 145 Y HN 0.538 nan 8.280 nan 0.000 0.478 146 F N 3.011 123.076 119.950 0.191 0.000 2.672 146 F HA 0.584 5.136 4.527 0.041 0.000 0.311 146 F C -2.957 173.080 175.800 0.395 0.000 1.113 146 F CA -2.086 56.093 58.000 0.298 0.000 0.996 146 F CB 2.204 41.301 39.000 0.162 0.000 1.286 146 F HN 0.437 nan 8.300 nan 0.000 0.441 147 P HA 0.195 nan 4.420 nan 0.000 0.289 147 P C -0.943 176.274 177.300 -0.137 0.000 1.299 147 P CA -0.150 62.376 63.100 -0.957 0.000 0.766 147 P CB 0.833 32.072 31.700 -0.769 0.000 1.226 148 E N 0.187 120.209 120.200 -0.298 0.000 2.392 148 E HA 0.198 4.574 4.350 0.044 0.000 0.256 148 E C -1.680 174.862 176.600 -0.096 0.000 1.145 148 E CA -1.109 55.219 56.400 -0.119 0.000 0.929 148 E CB -0.378 29.112 29.700 -0.350 0.000 0.998 148 E HN 0.481 nan 8.360 nan 0.000 0.442 149 P HA 0.261 nan 4.420 nan 0.000 0.292 149 P C -1.077 176.201 177.300 -0.036 0.000 1.304 149 P CA -0.583 62.507 63.100 -0.017 0.000 0.848 149 P CB 1.028 32.692 31.700 -0.060 0.000 1.260 150 V N -3.171 116.649 119.914 -0.157 0.000 2.815 150 V HA 0.828 4.975 4.120 0.044 0.000 0.314 150 V C -0.097 175.904 176.094 -0.156 0.000 1.064 150 V CA -0.631 61.519 62.300 -0.250 0.000 0.952 150 V CB 1.043 32.539 31.823 -0.544 0.000 1.020 150 V HN 0.798 nan 8.190 nan 0.000 0.439 151 T N 1.923 116.392 114.554 -0.141 0.000 2.895 151 T HA 0.786 5.163 4.350 0.044 0.000 0.283 151 T C -0.757 173.859 174.700 -0.140 0.000 1.014 151 T CA -0.599 61.433 62.100 -0.113 0.000 1.037 151 T CB 1.603 70.414 68.868 -0.093 0.000 1.006 151 T HN 1.127 nan 8.240 nan 0.000 0.468 152 L N 2.853 123.997 121.223 -0.133 0.000 2.476 152 L HA 0.675 5.041 4.340 0.044 0.000 0.269 152 L C -0.330 176.423 176.870 -0.195 0.000 0.965 152 L CA -0.285 54.435 54.840 -0.200 0.000 0.845 152 L CB 2.019 43.960 42.059 -0.197 0.000 1.259 152 L HN 1.181 nan 8.230 nan 0.000 0.403 153 T N -0.605 113.795 114.554 -0.256 0.000 2.907 153 T HA 0.630 5.006 4.350 0.044 0.000 0.290 153 T C -1.273 173.212 174.700 -0.357 0.000 1.066 153 T CA -0.602 61.390 62.100 -0.180 0.000 1.012 153 T CB 1.368 70.195 68.868 -0.068 0.000 1.184 153 T HN 0.501 nan 8.240 nan 0.000 0.522 154 W N 0.805 122.091 121.300 -0.024 0.000 2.532 154 W HA 0.530 5.187 4.660 -0.006 0.000 0.321 154 W C -0.012 176.500 176.519 -0.011 0.000 1.037 154 W CA -0.438 56.895 57.345 -0.020 0.000 1.220 154 W CB 0.951 30.393 29.460 -0.030 0.000 1.361 154 W HN 0.798 nan 8.180 nan 0.000 0.468 155 N N 1.984 120.809 118.700 0.208 0.000 2.716 155 N HA -0.251 4.515 4.740 0.044 0.000 0.250 155 N C 0.293 175.848 175.510 0.074 0.000 1.033 155 N CA 1.717 54.844 53.050 0.129 0.000 0.727 155 N CB -1.589 36.982 38.487 0.140 0.000 0.950 155 N HN 0.536 nan 8.380 nan 0.000 0.541 156 S N -3.499 112.222 115.700 0.036 0.000 3.380 156 S HA -0.176 4.321 4.470 0.044 0.000 0.300 156 S C 1.381 175.993 174.600 0.020 0.000 1.255 156 S CA 1.791 59.998 58.200 0.012 0.000 0.963 156 S CB -1.514 61.692 63.200 0.011 0.000 1.106 156 S HN 1.667 nan 8.310 nan 0.000 0.629 157 G N -0.684 108.143 108.800 0.045 0.000 2.213 157 G HA2 -0.297 3.689 3.960 0.044 0.000 0.226 157 G HA3 -0.297 3.689 3.960 0.044 0.000 0.226 157 G C 0.770 175.700 174.900 0.051 0.000 0.992 157 G CA 0.594 45.721 45.100 0.046 0.000 0.632 157 G HN 0.852 nan 8.290 nan 0.000 0.511 158 S N -0.446 115.286 115.700 0.053 0.000 2.447 158 S HA 0.181 4.677 4.470 0.044 0.000 0.233 158 S C 0.991 175.620 174.600 0.049 0.000 1.006 158 S CA 0.606 58.833 58.200 0.045 0.000 0.957 158 S CB 0.038 63.264 63.200 0.044 0.000 0.773 158 S HN 0.470 nan 8.310 nan 0.000 0.507 159 L N 1.468 122.738 121.223 0.078 0.000 2.297 159 L HA 0.306 4.672 4.340 0.044 0.000 0.277 159 L C 0.214 177.118 176.870 0.058 0.000 1.040 159 L CA -0.187 54.688 54.840 0.058 0.000 0.867 159 L CB 1.114 43.219 42.059 0.077 0.000 1.244 159 L HN 0.103 nan 8.230 nan 0.000 0.433 160 S N 0.456 116.163 115.700 0.012 0.000 2.641 160 S HA 0.028 4.524 4.470 0.044 0.000 0.239 160 S C 0.724 175.292 174.600 -0.053 0.000 1.081 160 S CA -0.064 58.135 58.200 -0.001 0.000 0.904 160 S CB 0.479 63.679 63.200 -0.001 0.000 0.803 160 S HN 0.636 nan 8.310 nan 0.000 0.510 161 S N 0.829 116.491 115.700 -0.064 0.000 2.560 161 S HA 0.404 4.900 4.470 0.044 0.000 0.284 161 S C 1.218 175.730 174.600 -0.147 0.000 1.327 161 S CA 0.736 58.881 58.200 -0.093 0.000 1.055 161 S CB 0.159 63.319 63.200 -0.067 0.000 0.868 161 S HN 0.961 nan 8.310 nan 0.000 0.506 162 G N 2.356 111.044 108.800 -0.187 0.000 2.160 162 G HA2 -0.198 3.789 3.960 0.044 0.000 0.251 162 G HA3 -0.198 3.789 3.960 0.044 0.000 0.251 162 G C -0.046 174.644 174.900 -0.350 0.000 1.008 162 G CA 0.230 45.183 45.100 -0.245 0.000 0.724 162 G HN 1.053 nan 8.290 nan 0.000 0.514 163 V N 1.961 121.660 119.914 -0.358 0.000 2.435 163 V HA 0.559 4.706 4.120 0.044 0.000 0.290 163 V C -0.017 175.819 176.094 -0.429 0.000 1.030 163 V CA -0.943 61.167 62.300 -0.317 0.000 0.881 163 V CB 1.607 33.364 31.823 -0.109 0.000 0.983 163 V HN 0.355 nan 8.190 nan 0.000 0.445 164 H N 2.240 121.232 119.070 -0.130 0.000 2.589 164 H HA 0.441 5.018 4.556 0.036 0.000 0.335 164 H C -0.500 174.632 175.328 -0.327 0.000 1.019 164 H CA -0.394 55.474 56.048 -0.298 0.000 1.213 164 H CB 2.042 31.509 29.762 -0.491 0.000 1.472 164 H HN 0.528 nan 8.280 nan 0.000 0.508 165 T N 4.895 119.347 114.554 -0.171 0.000 2.770 165 T HA 0.302 4.678 4.350 0.044 0.000 0.283 165 T C 0.203 174.795 174.700 -0.179 0.000 0.988 165 T CA -0.538 61.514 62.100 -0.079 0.000 0.957 165 T CB 0.209 69.100 68.868 0.038 0.000 0.930 165 T HN 0.188 nan 8.240 nan 0.000 0.443 166 F N 3.719 123.740 119.950 0.119 0.000 2.389 166 F HA 0.384 4.960 4.527 0.082 0.000 0.337 166 F C -1.651 174.201 175.800 0.087 0.000 1.112 166 F CA -2.382 55.674 58.000 0.092 0.000 1.192 166 F CB 0.090 39.140 39.000 0.083 0.000 1.185 166 F HN 0.332 nan 8.300 nan 0.000 0.552 167 P HA 0.104 nan 4.420 nan 0.000 0.266 167 P C -0.767 176.649 177.300 0.193 0.000 1.195 167 P CA -0.257 62.944 63.100 0.168 0.000 0.768 167 P CB 0.398 32.180 31.700 0.138 0.000 0.838 168 A N 2.708 125.633 122.820 0.174 0.000 2.483 168 A HA 0.445 4.791 4.320 0.044 0.000 0.238 168 A C 0.252 177.974 177.584 0.230 0.000 1.070 168 A CA 0.052 52.219 52.037 0.218 0.000 0.770 168 A CB -0.232 18.885 19.000 0.195 0.000 1.008 168 A HN 0.492 nan 8.150 nan 0.000 0.497 169 V N 0.251 120.304 119.914 0.231 0.000 3.007 169 V HA 0.692 4.838 4.120 0.044 0.000 0.311 169 V C -0.402 175.733 176.094 0.068 0.000 1.120 169 V CA -1.076 61.322 62.300 0.164 0.000 0.980 169 V CB 1.491 33.366 31.823 0.087 0.000 1.033 169 V HN 0.756 nan 8.190 nan 0.000 0.429 170 L N 3.694 124.878 121.223 -0.066 0.000 2.331 170 L HA 0.430 4.796 4.340 0.044 0.000 0.278 170 L C 0.479 177.256 176.870 -0.156 0.000 1.106 170 L CA -0.016 54.661 54.840 -0.272 0.000 0.824 170 L CB 1.125 43.000 42.059 -0.306 0.000 1.142 170 L HN 0.929 nan 8.230 nan 0.000 0.443 171 Q N 4.401 124.099 119.800 -0.170 0.000 2.368 171 Q HA 0.350 4.716 4.340 0.044 0.000 0.256 171 Q C 0.376 176.295 176.000 -0.135 0.000 0.980 171 Q CA 0.085 55.821 55.803 -0.111 0.000 0.887 171 Q CB 1.560 30.254 28.738 -0.073 0.000 1.221 171 Q HN 0.905 nan 8.270 nan 0.000 0.458 172 S N 3.002 118.635 115.700 -0.113 0.000 4.110 172 S HA -0.331 4.166 4.470 0.044 0.000 0.573 172 S C 1.060 175.555 174.600 -0.175 0.000 1.936 172 S CA 1.136 59.265 58.200 -0.119 0.000 4.227 172 S CB -1.912 61.231 63.200 -0.096 0.000 0.327 172 S HN 1.131 nan 8.310 nan 0.000 0.532 173 G N 1.499 110.186 108.800 -0.188 0.000 3.189 173 G HA2 0.568 4.554 3.960 0.044 0.000 0.225 173 G HA3 0.568 4.554 3.960 0.044 0.000 0.225 173 G C 0.245 174.966 174.900 -0.299 0.000 1.159 173 G CA 0.156 45.105 45.100 -0.251 0.000 0.763 173 G HN 0.598 nan 8.290 nan 0.000 0.549 174 L N -0.480 120.580 121.223 -0.272 0.000 2.319 174 L HA 0.559 4.925 4.340 0.044 0.000 0.267 174 L C -0.698 175.906 176.870 -0.443 0.000 1.011 174 L CA -1.447 53.250 54.840 -0.238 0.000 0.818 174 L CB 1.586 43.578 42.059 -0.113 0.000 1.316 174 L HN -0.017 nan 8.230 nan 0.000 0.432 175 Y N -0.464 119.608 120.300 -0.380 0.000 2.403 175 Y HA 0.518 5.090 4.550 0.037 0.000 0.323 175 Y C 0.277 175.847 175.900 -0.551 0.000 1.226 175 Y CA -0.317 57.438 58.100 -0.577 0.000 1.235 175 Y CB 1.927 39.812 38.460 -0.958 0.000 1.248 175 Y HN 0.390 nan 8.280 nan 0.000 0.489 176 T N 3.568 118.094 114.554 -0.048 0.000 2.952 176 T HA 0.588 4.964 4.350 0.044 0.000 0.305 176 T C -1.608 173.228 174.700 0.227 0.000 1.064 176 T CA -0.687 61.487 62.100 0.125 0.000 1.008 176 T CB 1.383 70.296 68.868 0.074 0.000 1.078 176 T HN 0.573 nan 8.240 nan 0.000 0.459 177 L N 2.226 123.629 121.223 0.299 0.000 2.393 177 L HA 0.918 5.284 4.340 0.044 0.000 0.260 177 L C -0.934 176.063 176.870 0.213 0.000 1.002 177 L CA -0.387 54.614 54.840 0.268 0.000 0.818 177 L CB 2.087 44.330 42.059 0.306 0.000 1.369 177 L HN 0.844 nan 8.230 nan 0.000 0.412 178 S N 1.304 117.156 115.700 0.254 0.000 2.618 178 S HA 0.837 5.334 4.470 0.044 0.000 0.277 178 S C -1.027 173.834 174.600 0.434 0.000 1.138 178 S CA -0.609 57.753 58.200 0.271 0.000 0.844 178 S CB 1.743 65.056 63.200 0.189 0.000 1.127 178 S HN 0.802 nan 8.310 nan 0.000 0.474 179 S N 0.462 116.417 115.700 0.425 0.000 2.536 179 S HA 0.784 5.281 4.470 0.044 0.000 0.271 179 S C -0.972 173.958 174.600 0.550 0.000 1.134 179 S CA -0.251 58.242 58.200 0.490 0.000 0.897 179 S CB 1.423 64.874 63.200 0.420 0.000 1.094 179 S HN 1.624 nan 8.310 nan 0.000 0.473 180 S N 2.247 118.202 115.700 0.426 0.000 2.568 180 S HA 0.859 5.355 4.470 0.044 0.000 0.302 180 S C -0.971 173.528 174.600 -0.169 0.000 1.082 180 S CA -0.703 57.612 58.200 0.192 0.000 1.009 180 S CB 1.559 64.906 63.200 0.244 0.000 1.069 180 S HN 1.129 nan 8.310 nan 0.000 0.500 181 V N 1.778 121.367 119.914 -0.543 0.000 2.709 181 V HA 0.746 4.892 4.120 0.044 0.000 0.308 181 V C -1.079 174.735 176.094 -0.468 0.000 1.062 181 V CA -0.099 61.753 62.300 -0.746 0.000 0.901 181 V CB 2.205 33.111 31.823 -1.527 0.000 1.003 181 V HN 1.148 nan 8.190 nan 0.000 0.425 182 T N 6.179 120.541 114.554 -0.320 0.000 2.812 182 T HA 0.712 5.088 4.350 0.044 0.000 0.282 182 T C -0.555 174.042 174.700 -0.172 0.000 0.990 182 T CA -0.332 61.647 62.100 -0.202 0.000 0.960 182 T CB 1.374 70.176 68.868 -0.110 0.000 0.948 182 T HN 1.084 nan 8.240 nan 0.000 0.438 183 V N 0.237 120.073 119.914 -0.131 0.000 3.141 183 V HA 0.873 5.020 4.120 0.044 0.000 0.312 183 V C 0.330 176.411 176.094 -0.021 0.000 1.157 183 V CA -1.321 60.935 62.300 -0.073 0.000 1.041 183 V CB 1.349 33.138 31.823 -0.057 0.000 1.071 183 V HN 0.915 nan 8.190 nan 0.000 0.441 184 T N -0.541 114.014 114.554 0.001 0.000 2.932 184 T HA 0.164 4.540 4.350 0.044 0.000 0.312 184 T C 1.126 175.858 174.700 0.053 0.000 1.071 184 T CA 0.559 62.671 62.100 0.020 0.000 1.128 184 T CB 0.803 69.681 68.868 0.017 0.000 0.984 184 T HN 0.917 nan 8.240 nan 0.000 0.549 185 S N 1.706 117.440 115.700 0.057 0.000 2.442 185 S HA -0.113 4.383 4.470 0.044 0.000 0.236 185 S C 2.252 176.900 174.600 0.081 0.000 1.007 185 S CA 1.097 59.349 58.200 0.088 0.000 0.965 185 S CB -0.519 62.722 63.200 0.068 0.000 0.773 185 S HN 0.978 nan 8.310 nan 0.000 0.504 186 S N 0.635 116.367 115.700 0.053 0.000 2.522 186 S HA 0.004 4.501 4.470 0.044 0.000 0.227 186 S C 1.588 176.216 174.600 0.046 0.000 0.986 186 S CA 0.748 58.970 58.200 0.036 0.000 0.929 186 S CB -0.513 62.700 63.200 0.022 0.000 0.769 186 S HN 0.397 nan 8.310 nan 0.000 0.529 187 T N 0.241 114.842 114.554 0.077 0.000 2.851 187 T HA 0.102 4.479 4.350 0.044 0.000 0.262 187 T C -0.108 174.689 174.700 0.162 0.000 1.043 187 T CA 0.675 62.834 62.100 0.099 0.000 1.140 187 T CB -0.103 68.822 68.868 0.096 0.000 0.872 187 T HN 0.685 nan 8.240 nan 0.000 0.446 188 W N 2.459 123.754 121.300 -0.009 0.000 2.819 188 W HA 0.442 5.146 4.660 0.072 0.000 0.337 188 W C -2.348 174.172 176.519 0.001 0.000 1.077 188 W CA -2.229 55.115 57.345 -0.002 0.000 1.226 188 W CB 1.642 31.096 29.460 -0.009 0.000 1.419 188 W HN -0.193 nan 8.180 nan 0.000 0.502 189 P HA -0.037 nan 4.420 nan 0.000 0.249 189 P C 1.177 178.153 177.300 -0.541 0.000 1.229 189 P CA 0.960 63.217 63.100 -1.405 0.000 0.788 189 P CB 0.192 31.022 31.700 -1.450 0.000 1.072 190 S N -0.720 114.821 115.700 -0.264 0.000 2.382 190 S HA -0.136 4.361 4.470 0.044 0.000 0.228 190 S C 0.984 175.545 174.600 -0.064 0.000 1.027 190 S CA 0.606 58.727 58.200 -0.131 0.000 0.991 190 S CB -0.798 62.360 63.200 -0.071 0.000 0.823 190 S HN 0.291 nan 8.310 nan 0.000 0.469 191 Q N 1.130 120.926 119.800 -0.007 0.000 2.309 191 Q HA 0.546 4.912 4.340 0.044 0.000 0.264 191 Q C -0.861 175.222 176.000 0.138 0.000 1.008 191 Q CA -0.496 55.343 55.803 0.059 0.000 0.853 191 Q CB 1.791 30.576 28.738 0.079 0.000 1.314 191 Q HN 0.248 nan 8.270 nan 0.000 0.448 192 S N 2.349 118.126 115.700 0.127 0.000 2.516 192 S HA 0.259 4.756 4.470 0.044 0.000 0.282 192 S C -0.373 174.369 174.600 0.237 0.000 1.286 192 S CA -0.144 58.161 58.200 0.175 0.000 1.066 192 S CB -0.002 63.267 63.200 0.115 0.000 0.884 192 S HN 0.429 nan 8.310 nan 0.000 0.491 193 I N 4.430 125.195 120.570 0.325 0.000 2.478 193 I HA 0.307 4.503 4.170 0.044 0.000 0.287 193 I C -0.436 175.865 176.117 0.306 0.000 1.042 193 I CA -0.471 61.003 61.300 0.290 0.000 1.067 193 I CB 2.396 40.517 38.000 0.202 0.000 1.233 193 I HN 0.486 nan 8.210 nan 0.000 0.431 194 T N 4.314 119.041 114.554 0.288 0.000 2.861 194 T HA 0.306 4.683 4.350 0.044 0.000 0.287 194 T C -0.482 174.253 174.700 0.059 0.000 1.003 194 T CA -0.493 61.711 62.100 0.173 0.000 0.977 194 T CB 1.408 70.332 68.868 0.093 0.000 0.996 194 T HN 0.731 nan 8.240 nan 0.000 0.448 195 c N 3.150 121.623 118.600 -0.212 0.000 2.307 195 c HA 0.719 5.315 4.570 0.044 0.000 0.340 195 c C -0.098 173.763 174.090 -0.382 0.000 1.275 195 c CA -1.154 54.759 56.329 -0.693 0.000 1.811 195 c CB -1.284 40.499 42.510 -1.213 0.000 2.372 195 c HN 0.882 nan 8.230 nan 0.000 0.531 196 N N 2.429 120.910 118.700 -0.364 0.000 2.444 196 N HA 0.606 5.372 4.740 0.044 0.000 0.262 196 N C -1.060 174.309 175.510 -0.235 0.000 0.974 196 N CA -0.468 52.450 53.050 -0.221 0.000 0.933 196 N CB 1.793 40.193 38.487 -0.146 0.000 1.137 196 N HN 0.640 nan 8.380 nan 0.000 0.498 197 V N 1.117 120.915 119.914 -0.193 0.000 2.540 197 V HA 0.833 4.980 4.120 0.044 0.000 0.302 197 V C -0.450 175.561 176.094 -0.139 0.000 1.035 197 V CA -0.760 61.428 62.300 -0.186 0.000 0.873 197 V CB 1.449 33.151 31.823 -0.201 0.000 0.992 197 V HN 0.795 nan 8.190 nan 0.000 0.428 198 A N 3.022 125.764 122.820 -0.131 0.000 2.371 198 A HA 0.728 5.074 4.320 0.044 0.000 0.311 198 A C -0.782 176.752 177.584 -0.084 0.000 1.068 198 A CA -0.496 51.483 52.037 -0.097 0.000 0.744 198 A CB 1.100 20.045 19.000 -0.092 0.000 1.239 198 A HN 0.972 nan 8.150 nan 0.000 0.435 199 H N 4.200 123.170 119.070 -0.167 0.000 2.675 199 H HA 0.285 4.870 4.556 0.047 0.000 0.258 199 H C -2.324 172.943 175.328 -0.103 0.000 1.271 199 H CA -1.744 54.199 56.048 -0.175 0.000 1.462 199 H CB 1.496 31.146 29.762 -0.187 0.000 1.467 199 H HN 0.350 nan 8.280 nan 0.000 0.501 200 P HA -0.162 nan 4.420 nan 0.000 0.216 200 P C 1.402 178.520 177.300 -0.305 0.000 1.150 200 P CA 1.900 64.853 63.100 -0.246 0.000 0.843 200 P CB 0.191 31.774 31.700 -0.194 0.000 0.787 201 A N -0.336 122.164 122.820 -0.533 0.000 2.019 201 A HA -0.142 4.204 4.320 0.044 0.000 0.219 201 A C 2.032 179.505 177.584 -0.185 0.000 1.164 201 A CA 2.080 53.903 52.037 -0.356 0.000 0.644 201 A CB -1.186 17.598 19.000 -0.361 0.000 0.805 201 A HN 0.363 nan 8.150 nan 0.000 0.449 202 S N -2.697 112.909 115.700 -0.157 0.000 2.578 202 S HA 0.310 4.806 4.470 0.044 0.000 0.231 202 S C 0.579 175.192 174.600 0.022 0.000 0.994 202 S CA 0.692 58.928 58.200 0.060 0.000 0.956 202 S CB -0.117 63.242 63.200 0.265 0.000 0.870 202 S HN 0.680 nan 8.310 nan 0.000 0.494 203 S N 0.919 116.595 115.700 -0.040 0.000 3.521 203 S HA -0.144 4.353 4.470 0.044 0.000 0.328 203 S C 0.244 174.836 174.600 -0.014 0.000 1.165 203 S CA 1.057 59.236 58.200 -0.034 0.000 0.941 203 S CB -2.365 60.823 63.200 -0.021 0.000 0.951 203 S HN 0.779 nan 8.310 nan 0.000 0.539 204 T N 2.132 116.691 114.554 0.008 0.000 2.832 204 T HA 0.430 4.807 4.350 0.044 0.000 0.296 204 T C 0.076 174.763 174.700 -0.021 0.000 0.968 204 T CA 0.022 62.129 62.100 0.011 0.000 1.107 204 T CB 1.071 69.968 68.868 0.049 0.000 0.916 204 T HN 0.324 nan 8.240 nan 0.000 0.517 205 K N 2.882 123.263 120.400 -0.031 0.000 2.578 205 K HA 0.571 4.917 4.320 0.044 0.000 0.250 205 K C -1.756 174.814 176.600 -0.050 0.000 0.955 205 K CA -0.571 55.688 56.287 -0.048 0.000 0.825 205 K CB 1.228 33.702 32.500 -0.043 0.000 1.151 205 K HN 0.365 nan 8.250 nan 0.000 0.432 206 V N 3.604 123.476 119.914 -0.070 0.000 2.588 206 V HA 0.348 4.494 4.120 0.044 0.000 0.304 206 V C -1.012 175.034 176.094 -0.081 0.000 1.042 206 V CA -0.881 61.378 62.300 -0.070 0.000 0.877 206 V CB 1.914 33.687 31.823 -0.084 0.000 0.996 206 V HN 0.766 nan 8.190 nan 0.000 0.425 207 D N 4.000 124.366 120.400 -0.057 0.000 2.414 207 D HA 0.358 5.025 4.640 0.044 0.000 0.232 207 D C -0.424 175.857 176.300 -0.032 0.000 1.070 207 D CA -0.568 53.399 54.000 -0.054 0.000 0.839 207 D CB 2.287 43.069 40.800 -0.030 0.000 1.079 207 D HN 0.305 nan 8.370 nan 0.000 0.521 208 K N 2.338 122.710 120.400 -0.046 0.000 2.404 208 K HA 0.160 4.506 4.320 0.044 0.000 0.257 208 K C -0.441 176.186 176.600 0.044 0.000 1.026 208 K CA -0.688 55.597 56.287 -0.004 0.000 0.951 208 K CB 0.738 33.224 32.500 -0.023 0.000 1.203 208 K HN 0.096 nan 8.250 nan 0.000 0.446 209 K N 5.123 125.571 120.400 0.081 0.000 2.368 209 K HA 0.148 4.494 4.320 0.044 0.000 0.282 209 K C -0.256 176.454 176.600 0.183 0.000 1.035 209 K CA -0.470 55.899 56.287 0.138 0.000 0.973 209 K CB 0.455 33.031 32.500 0.127 0.000 0.957 209 K HN 0.510 nan 8.250 nan 0.000 0.474 210 I N 4.879 125.604 120.570 0.257 0.000 2.379 210 I HA 0.118 4.315 4.170 0.044 0.000 0.290 210 I C 0.291 176.674 176.117 0.443 0.000 1.063 210 I CA 0.022 61.495 61.300 0.290 0.000 1.351 210 I CB 0.693 38.805 38.000 0.187 0.000 1.410 210 I HN 0.589 nan 8.210 nan 0.000 0.505 211 E N 8.094 128.501 120.200 0.344 0.000 2.191 211 E HA 0.424 4.800 4.350 0.044 0.000 0.278 211 E C -2.190 174.626 176.600 0.360 0.000 0.972 211 E CA -1.733 54.845 56.400 0.298 0.000 0.804 211 E CB 1.496 31.293 29.700 0.162 0.000 1.110 211 E HN 0.340 nan 8.360 nan 0.000 0.394 212 P HA 0.116 nan 4.420 nan 0.000 0.271 212 P C -0.184 177.197 177.300 0.135 0.000 1.218 212 P CA -0.110 63.118 63.100 0.214 0.000 0.780 212 P CB 0.953 32.559 31.700 -0.157 0.000 0.901 213 R N 0.524 121.113 120.500 0.148 0.000 2.679 213 R HA 0.566 4.932 4.340 0.044 0.000 0.269 213 R C 0.915 177.245 176.300 0.051 0.000 1.076 213 R CA 0.114 56.268 56.100 0.090 0.000 1.160 213 R CB 0.297 30.651 30.300 0.089 0.000 1.054 213 R HN 0.682 nan 8.270 nan 0.000 0.507 214 G N 0.491 109.312 108.800 0.036 0.000 2.866 214 G HA2 0.368 4.354 3.960 0.044 0.000 0.289 214 G HA3 0.368 4.354 3.960 0.044 0.000 0.289 214 G C -2.051 172.860 174.900 0.017 0.000 1.396 214 G CA -0.792 44.319 45.100 0.019 0.000 0.848 214 G HN 0.500 nan 8.290 nan 0.000 0.515 215 P HA 0.195 nan 4.420 nan 0.000 0.253 215 P C 0.281 177.586 177.300 0.009 0.000 1.260 215 P CA 0.493 63.599 63.100 0.009 0.000 0.800 215 P CB 0.570 32.274 31.700 0.005 0.000 1.162 216 T N 0.000 114.560 114.554 0.010 0.000 3.816 216 T HA 0.000 4.376 4.350 0.044 0.000 0.228 216 T CA 0.000 62.105 62.100 0.009 0.000 1.349 216 T CB 0.000 68.872 68.868 0.007 0.000 0.612 216 T HN 0.000 nan 8.240 nan 0.000 0.658