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_G DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSFSGFSLS TSGMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWDDDRSYN PSLKSQLTIS KDAARNQVFL RVDTADTATY YcVRRAHTTF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSGLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 0.000 175.994 176.000 -0.010 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 1 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 2 V N 1.987 121.838 119.914 -0.105 0.000 2.508 2 V HA 0.703 4.822 4.120 -0.001 0.000 0.281 2 V C 0.223 176.296 176.094 -0.035 0.000 1.041 2 V CA 0.475 62.676 62.300 -0.164 0.000 1.016 2 V CB 0.828 32.165 31.823 -0.810 0.000 0.984 2 V HN 0.908 nan 8.190 nan 0.000 0.478 3 T N 3.749 118.354 114.554 0.084 0.000 2.893 3 T HA 0.827 5.177 4.350 -0.001 0.000 0.293 3 T C -1.100 173.709 174.700 0.181 0.000 1.027 3 T CA -0.766 61.404 62.100 0.116 0.000 0.988 3 T CB 1.586 70.502 68.868 0.081 0.000 1.043 3 T HN 0.292 nan 8.240 nan 0.000 0.461 4 L N 1.832 123.157 121.223 0.170 0.000 2.436 4 L HA 0.810 5.149 4.340 -0.001 0.000 0.268 4 L C -0.733 176.212 176.870 0.124 0.000 0.974 4 L CA -0.850 54.091 54.840 0.167 0.000 0.826 4 L CB 2.414 44.558 42.059 0.141 0.000 1.291 4 L HN 0.665 nan 8.230 nan 0.000 0.406 5 K N 2.033 122.491 120.400 0.096 0.000 2.535 5 K HA 0.570 4.889 4.320 -0.001 0.000 0.250 5 K C -1.289 175.372 176.600 0.102 0.000 0.948 5 K CA -0.473 55.870 56.287 0.093 0.000 0.796 5 K CB 1.607 34.150 32.500 0.072 0.000 1.216 5 K HN 0.410 nan 8.250 nan 0.000 0.432 6 E N 0.976 121.261 120.200 0.143 0.000 2.242 6 E HA 0.574 4.923 4.350 -0.001 0.000 0.275 6 E C -0.934 175.776 176.600 0.183 0.000 1.002 6 E CA -0.519 56.022 56.400 0.235 0.000 0.841 6 E CB 1.579 31.472 29.700 0.322 0.000 1.109 6 E HN 0.576 nan 8.360 nan 0.000 0.394 7 S N 0.173 115.989 115.700 0.192 0.000 2.540 7 S HA 0.904 5.373 4.470 -0.001 0.000 0.275 7 S C -0.193 174.452 174.600 0.075 0.000 1.123 7 S CA -0.688 57.580 58.200 0.113 0.000 0.907 7 S CB 1.916 65.169 63.200 0.089 0.000 1.081 7 S HN 0.617 nan 8.310 nan 0.000 0.476 8 G N 0.735 109.552 108.800 0.028 0.000 2.788 8 G HA2 0.734 4.693 3.960 -0.001 0.000 0.293 8 G HA3 0.734 4.693 3.960 -0.001 0.000 0.293 8 G C -2.390 172.496 174.900 -0.022 0.000 1.392 8 G CA -1.117 43.966 45.100 -0.029 0.000 0.810 8 G HN 0.580 nan 8.290 nan 0.000 0.508 9 P HA 0.168 nan 4.420 nan 0.000 0.251 9 P C 1.399 178.694 177.300 -0.008 0.000 1.223 9 P CA 1.361 64.447 63.100 -0.024 0.000 0.796 9 P CB 0.763 32.441 31.700 -0.037 0.000 1.068 10 G N 1.278 110.074 108.800 -0.006 0.000 4.655 10 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 10 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 10 G C 0.037 174.953 174.900 0.028 0.000 1.403 10 G CA 0.271 45.376 45.100 0.008 0.000 0.931 10 G HN 0.385 nan 8.290 nan 0.000 0.654 11 I N 2.022 122.617 120.570 0.041 0.000 2.545 11 I HA 0.703 4.872 4.170 -0.001 0.000 0.292 11 I C 0.193 176.346 176.117 0.061 0.000 1.040 11 I CA -0.978 60.373 61.300 0.085 0.000 1.068 11 I CB 1.886 39.974 38.000 0.146 0.000 1.251 11 I HN 0.694 nan 8.210 nan 0.000 0.424 12 L N 2.612 123.870 121.223 0.059 0.000 2.397 12 L HA 0.713 5.053 4.340 -0.001 0.000 0.251 12 L C -1.436 175.453 176.870 0.033 0.000 1.064 12 L CA -1.050 53.808 54.840 0.030 0.000 0.859 12 L CB 2.166 44.221 42.059 -0.007 0.000 1.468 12 L HN 0.418 nan 8.230 nan 0.000 0.411 13 K N 0.426 120.831 120.400 0.009 0.000 2.118 13 K HA 0.567 4.887 4.320 -0.001 0.000 0.254 13 K C -2.575 174.017 176.600 -0.013 0.000 0.961 13 K CA -1.793 54.490 56.287 -0.006 0.000 0.876 13 K CB 1.263 33.753 32.500 -0.016 0.000 1.077 13 K HN 0.374 nan 8.250 nan 0.000 0.440 14 P HA -0.051 nan 4.420 nan 0.000 0.266 14 P C -0.324 176.962 177.300 -0.023 0.000 1.193 14 P CA 0.628 63.717 63.100 -0.020 0.000 0.770 14 P CB 0.587 32.272 31.700 -0.025 0.000 0.836 15 S N -1.557 114.130 115.700 -0.023 0.000 2.261 15 S HA -0.182 4.288 4.470 -0.001 0.000 0.247 15 S C 0.498 175.081 174.600 -0.029 0.000 1.195 15 S CA 0.876 59.062 58.200 -0.025 0.000 1.464 15 S CB -1.489 61.697 63.200 -0.024 0.000 1.835 15 S HN 0.645 nan 8.310 nan 0.000 0.598 16 Q N 0.831 120.613 119.800 -0.029 0.000 2.407 16 Q HA 0.430 4.770 4.340 -0.001 0.000 0.214 16 Q C -0.049 175.925 176.000 -0.044 0.000 1.043 16 Q CA 0.247 56.030 55.803 -0.034 0.000 0.983 16 Q CB 0.371 29.091 28.738 -0.030 0.000 1.211 16 Q HN 0.278 nan 8.270 nan 0.000 0.564 17 T N 1.637 116.160 114.554 -0.052 0.000 2.767 17 T HA 0.334 4.683 4.350 -0.001 0.000 0.284 17 T C -0.767 173.881 174.700 -0.086 0.000 0.973 17 T CA -0.586 61.473 62.100 -0.068 0.000 0.996 17 T CB 0.483 69.312 68.868 -0.066 0.000 0.927 17 T HN 0.238 nan 8.240 nan 0.000 0.456 18 L N 3.851 125.005 121.223 -0.115 0.000 2.281 18 L HA 0.522 4.861 4.340 -0.001 0.000 0.285 18 L C -0.229 176.531 176.870 -0.183 0.000 1.074 18 L CA 0.260 55.002 54.840 -0.164 0.000 0.817 18 L CB 0.798 42.719 42.059 -0.229 0.000 1.168 18 L HN 0.500 nan 8.230 nan 0.000 0.434 19 S N 6.394 121.996 115.700 -0.163 0.000 2.474 19 S HA 0.641 5.110 4.470 -0.001 0.000 0.321 19 S C -0.469 174.039 174.600 -0.153 0.000 1.080 19 S CA -0.483 57.630 58.200 -0.144 0.000 1.106 19 S CB 0.694 63.837 63.200 -0.095 0.000 0.984 19 S HN 0.541 nan 8.310 nan 0.000 0.464 20 L N 2.773 123.865 121.223 -0.218 0.000 2.325 20 L HA 0.610 4.950 4.340 -0.001 0.000 0.278 20 L C 0.053 176.967 176.870 0.073 0.000 1.023 20 L CA -0.454 54.255 54.840 -0.218 0.000 0.811 20 L CB 1.963 43.600 42.059 -0.703 0.000 1.249 20 L HN 0.464 nan 8.230 nan 0.000 0.431 21 T N 0.735 115.434 114.554 0.241 0.000 2.841 21 T HA 0.301 4.651 4.350 -0.001 0.000 0.283 21 T C -1.029 173.910 174.700 0.397 0.000 1.000 21 T CA -0.392 61.922 62.100 0.356 0.000 0.977 21 T CB 1.623 70.676 68.868 0.309 0.000 0.979 21 T HN 0.621 nan 8.240 nan 0.000 0.446 22 c N 3.297 122.069 118.600 0.285 0.000 2.298 22 c HA 0.750 5.319 4.570 -0.001 0.000 0.323 22 c C -0.006 174.073 174.090 -0.018 0.000 1.284 22 c CA -0.326 56.061 56.329 0.097 0.000 1.577 22 c CB -0.542 41.868 42.510 -0.166 0.000 2.249 22 c HN 0.873 nan 8.230 nan 0.000 0.497 23 S N 5.250 120.938 115.700 -0.021 0.000 2.454 23 S HA 0.829 5.299 4.470 -0.001 0.000 0.306 23 S C -0.720 173.830 174.600 -0.084 0.000 1.100 23 S CA -0.379 57.727 58.200 -0.157 0.000 1.087 23 S CB 0.797 63.931 63.200 -0.111 0.000 1.019 23 S HN 0.743 nan 8.310 nan 0.000 0.480 24 F N -0.207 119.641 119.950 -0.170 0.000 2.620 24 F HA 0.923 5.450 4.527 -0.001 0.000 0.320 24 F C -0.197 175.434 175.800 -0.282 0.000 1.069 24 F CA -0.943 56.937 58.000 -0.200 0.000 0.953 24 F CB 1.391 40.244 39.000 -0.244 0.000 1.322 24 F HN 0.469 nan 8.300 nan 0.000 0.479 25 S N -0.556 115.159 115.700 0.026 0.000 2.607 25 S HA 0.627 5.097 4.470 -0.001 0.000 0.273 25 S C 0.155 174.771 174.600 0.027 0.000 1.148 25 S CA -0.070 58.099 58.200 -0.051 0.000 0.833 25 S CB 1.305 64.481 63.200 -0.040 0.000 1.130 25 S HN 2.182 nan 8.310 nan 0.000 0.470 26 G N 1.093 109.904 108.800 0.018 0.000 2.176 26 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.253 26 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.253 26 G C -0.105 174.919 174.900 0.207 0.000 0.979 26 G CA 0.715 45.867 45.100 0.087 0.000 0.641 26 G HN 1.754 nan 8.290 nan 0.000 0.530 27 F N -1.664 118.305 119.950 0.032 0.000 2.773 27 F HA 0.809 5.336 4.527 -0.001 0.000 0.314 27 F C -0.660 175.215 175.800 0.125 0.000 1.160 27 F CA -0.840 57.170 58.000 0.016 0.000 0.920 27 F CB 1.070 40.022 39.000 -0.080 0.000 1.323 27 F HN 0.470 nan 8.300 nan 0.000 0.457 28 S N 1.168 116.976 115.700 0.181 0.000 2.500 28 S HA 0.507 4.976 4.470 -0.001 0.000 0.301 28 S C -0.210 174.534 174.600 0.240 0.000 1.092 28 S CA -0.571 57.713 58.200 0.139 0.000 1.030 28 S CB 1.576 64.843 63.200 0.111 0.000 1.031 28 S HN 0.905 nan 8.310 nan 0.000 0.483 29 L N 4.912 126.279 121.223 0.240 0.000 2.610 29 L HA 0.302 4.642 4.340 -0.001 0.000 0.232 29 L C 1.783 178.825 176.870 0.288 0.000 1.149 29 L CA 1.335 56.328 54.840 0.255 0.000 0.872 29 L CB -0.708 41.502 42.059 0.253 0.000 0.992 29 L HN 0.714 nan 8.230 nan 0.000 0.447 30 S N -1.486 114.355 115.700 0.236 0.000 2.461 30 S HA 0.021 4.490 4.470 -0.001 0.000 0.228 30 S C 0.882 175.600 174.600 0.198 0.000 1.005 30 S CA 0.354 58.698 58.200 0.240 0.000 0.942 30 S CB -0.399 62.899 63.200 0.164 0.000 0.776 30 S HN 0.493 nan 8.310 nan 0.000 0.514 31 T N 3.286 117.911 114.554 0.118 0.000 2.829 31 T HA 0.053 4.402 4.350 -0.001 0.000 0.293 31 T C 0.240 174.785 174.700 -0.258 0.000 0.970 31 T CA 0.088 62.171 62.100 -0.028 0.000 1.168 31 T CB 0.478 69.346 68.868 -0.001 0.000 0.911 31 T HN 0.192 nan 8.240 nan 0.000 0.535 32 S N 2.881 118.249 115.700 -0.553 0.000 2.673 32 S HA 0.306 4.775 4.470 -0.001 0.000 0.308 32 S C 1.589 175.551 174.600 -1.064 0.000 1.246 32 S CA 0.850 58.245 58.200 -1.341 0.000 1.077 32 S CB -0.660 61.952 63.200 -0.981 0.000 0.814 32 S HN 1.179 nan 8.310 nan 0.000 0.503 33 G N 3.736 111.691 108.800 -1.409 0.000 2.232 33 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.226 33 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.226 33 G C 0.021 174.762 174.900 -0.266 0.000 0.996 33 G CA 0.272 44.830 45.100 -0.903 0.000 0.626 33 G HN 0.784 nan 8.290 nan 0.000 0.509 34 M N 1.271 120.874 119.600 0.004 0.000 2.227 34 M HA 0.688 5.167 4.480 -0.001 0.000 0.316 34 M C 0.860 177.506 176.300 0.576 0.000 1.144 34 M CA 0.950 56.391 55.300 0.235 0.000 1.121 34 M CB 1.225 33.924 32.600 0.164 0.000 1.440 34 M HN 1.405 nan 8.290 nan 0.000 0.473 35 G N 0.624 109.155 108.800 -0.448 0.000 2.323 35 G HA2 0.388 4.348 3.960 -0.001 0.000 0.291 35 G HA3 0.388 4.348 3.960 -0.001 0.000 0.291 35 G C -2.492 172.166 174.900 -0.403 0.000 1.278 35 G CA -0.945 44.035 45.100 -0.200 0.000 0.860 35 G HN 0.697 nan 8.290 nan 0.000 0.504 36 W N -0.397 120.880 121.300 -0.039 0.000 2.998 36 W HA 0.790 5.450 4.660 -0.001 0.000 0.335 36 W C -0.355 176.099 176.519 -0.110 0.000 1.110 36 W CA -0.649 56.666 57.345 -0.050 0.000 1.230 36 W CB 2.114 31.566 29.460 -0.013 0.000 1.405 36 W HN 0.385 nan 8.180 nan 0.000 0.493 37 I N 3.360 124.054 120.570 0.207 0.000 2.730 37 I HA 0.570 4.740 4.170 -0.001 0.000 0.298 37 I C -0.220 176.041 176.117 0.241 0.000 1.089 37 I CA -1.419 59.978 61.300 0.161 0.000 1.041 37 I CB 2.330 40.359 38.000 0.047 0.000 1.235 37 I HN 0.483 nan 8.210 nan 0.000 0.423 38 R N 3.856 124.403 120.500 0.078 0.000 2.912 38 R HA 0.754 5.093 4.340 -0.001 0.000 0.262 38 R C -1.295 175.003 176.300 -0.004 0.000 1.057 38 R CA -0.936 55.075 56.100 -0.148 0.000 0.981 38 R CB 2.187 32.057 30.300 -0.715 0.000 1.201 38 R HN 0.609 nan 8.270 nan 0.000 0.484 39 Q N 1.345 121.108 119.800 -0.061 0.000 2.406 39 Q HA 0.355 4.695 4.340 -0.001 0.000 0.244 39 Q C -2.701 173.291 176.000 -0.013 0.000 0.884 39 Q CA -1.982 53.845 55.803 0.041 0.000 0.813 39 Q CB 2.566 31.421 28.738 0.195 0.000 1.368 39 Q HN 0.459 nan 8.270 nan 0.000 0.439 40 P HA -0.029 nan 4.420 nan 0.000 0.269 40 P C -0.541 176.783 177.300 0.039 0.000 1.209 40 P CA 0.062 63.172 63.100 0.017 0.000 0.776 40 P CB 1.019 32.734 31.700 0.026 0.000 0.876 41 S N 2.385 118.114 115.700 0.048 0.000 2.563 41 S HA 0.244 4.713 4.470 -0.001 0.000 0.294 41 S C 1.553 176.185 174.600 0.054 0.000 1.279 41 S CA 1.058 59.291 58.200 0.054 0.000 1.069 41 S CB -1.347 61.891 63.200 0.064 0.000 0.828 41 S HN 0.898 nan 8.310 nan 0.000 0.497 42 G N 3.950 112.779 108.800 0.050 0.000 2.184 42 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.264 42 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.264 42 G C 0.128 175.052 174.900 0.041 0.000 0.975 42 G CA 0.858 45.985 45.100 0.045 0.000 0.642 42 G HN 0.735 nan 8.290 nan 0.000 0.536 43 K N -0.535 119.891 120.400 0.043 0.000 2.279 43 K HA 0.652 4.972 4.320 -0.001 0.000 0.238 43 K C 0.970 177.597 176.600 0.045 0.000 1.084 43 K CA -0.509 55.803 56.287 0.041 0.000 0.885 43 K CB 1.165 33.688 32.500 0.040 0.000 1.319 43 K HN 0.215 nan 8.250 nan 0.000 0.494 44 G N 0.299 109.127 108.800 0.047 0.000 2.525 44 G HA2 0.453 4.412 3.960 -0.001 0.000 0.287 44 G HA3 0.453 4.412 3.960 -0.001 0.000 0.287 44 G C -0.694 174.250 174.900 0.073 0.000 1.350 44 G CA -0.720 44.413 45.100 0.054 0.000 1.039 44 G HN 0.277 nan 8.290 nan 0.000 0.513 45 L N -0.161 121.117 121.223 0.090 0.000 2.309 45 L HA 0.465 4.804 4.340 -0.001 0.000 0.282 45 L C 0.102 177.055 176.870 0.138 0.000 1.036 45 L CA -0.356 54.562 54.840 0.130 0.000 0.806 45 L CB 1.789 43.940 42.059 0.153 0.000 1.220 45 L HN 0.559 nan 8.230 nan 0.000 0.429 46 E N 2.495 122.777 120.200 0.137 0.000 2.218 46 E HA 0.157 4.506 4.350 -0.001 0.000 0.263 46 E C -1.625 175.085 176.600 0.184 0.000 0.879 46 E CA -0.795 55.693 56.400 0.146 0.000 0.762 46 E CB 1.320 31.070 29.700 0.082 0.000 1.166 46 E HN 0.488 nan 8.360 nan 0.000 0.415 47 W N 6.479 127.821 121.300 0.068 0.000 2.272 47 W HA 0.264 4.924 4.660 -0.000 0.000 0.318 47 W C -0.562 176.020 176.519 0.104 0.000 1.255 47 W CA -0.217 57.168 57.345 0.066 0.000 1.200 47 W CB 0.617 30.122 29.460 0.075 0.000 1.170 47 W HN 0.665 nan 8.180 nan 0.000 0.549 48 L N 4.215 124.962 121.223 -0.794 0.000 2.453 48 L HA 0.593 4.932 4.340 -0.001 0.000 0.190 48 L C 0.779 176.997 176.870 -1.088 0.000 1.093 48 L CA 0.285 54.731 54.840 -0.656 0.000 0.834 48 L CB -0.608 41.332 42.059 -0.198 0.000 1.090 48 L HN 0.517 nan 8.230 nan 0.000 0.489 49 A N -1.545 120.630 122.820 -1.074 0.000 2.597 49 A HA 0.657 4.976 4.320 -0.001 0.000 0.292 49 A C -1.970 175.559 177.584 -0.092 0.000 1.057 49 A CA -0.336 51.325 52.037 -0.626 0.000 0.674 49 A CB 1.157 19.973 19.000 -0.308 0.000 1.278 49 A HN 0.238 nan 8.150 nan 0.000 0.416 50 H N -0.510 118.499 119.070 -0.102 0.000 2.930 50 H HA 0.778 5.334 4.556 -0.001 0.000 0.371 50 H C -1.609 173.494 175.328 -0.374 0.000 1.169 50 H CA -0.294 55.663 56.048 -0.152 0.000 1.157 50 H CB 1.509 31.209 29.762 -0.103 0.000 1.789 50 H HN 0.797 nan 8.280 nan 0.000 0.547 51 I N 3.794 123.957 120.570 -0.678 0.000 2.545 51 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 51 I C -1.236 174.566 176.117 -0.525 0.000 1.040 51 I CA -0.676 60.352 61.300 -0.454 0.000 1.068 51 I CB 1.072 38.959 38.000 -0.189 0.000 1.251 51 I HN 0.600 nan 8.210 nan 0.000 0.424 52 W N 6.620 127.926 121.300 0.009 0.000 2.436 52 W HA 0.285 4.945 4.660 -0.002 0.000 0.347 52 W C 1.021 177.553 176.519 0.022 0.000 1.136 52 W CA -0.596 56.797 57.345 0.081 0.000 1.286 52 W CB 0.464 29.952 29.460 0.046 0.000 1.253 52 W HN 0.580 nan 8.180 nan 0.000 0.617 53 W N 1.176 122.708 121.300 0.386 0.000 2.313 53 W HA -0.248 4.411 4.660 -0.001 0.000 0.293 53 W C 0.624 177.262 176.519 0.198 0.000 1.216 53 W CA 1.831 59.319 57.345 0.239 0.000 1.223 53 W CB -1.156 28.433 29.460 0.215 0.000 1.138 53 W HN 0.400 nan 8.180 nan 0.000 0.535 54 D N -0.514 119.362 120.400 -0.873 0.000 2.427 54 D HA 0.025 4.664 4.640 -0.001 0.000 0.224 54 D C 0.293 176.389 176.300 -0.340 0.000 1.157 54 D CA 0.330 53.834 54.000 -0.827 0.000 0.828 54 D CB -0.736 39.102 40.800 -1.603 0.000 0.974 54 D HN 0.016 nan 8.370 nan 0.000 0.498 55 D N -0.616 119.703 120.400 -0.134 0.000 2.748 55 D HA -0.192 4.447 4.640 -0.001 0.000 0.189 55 D C -0.231 176.082 176.300 0.021 0.000 0.982 55 D CA 1.112 55.099 54.000 -0.022 0.000 1.017 55 D CB -1.347 39.444 40.800 -0.015 0.000 1.076 55 D HN 0.467 nan 8.370 nan 0.000 0.446 56 D N 0.529 120.948 120.400 0.031 0.000 2.443 56 D HA 0.247 4.886 4.640 -0.001 0.000 0.239 56 D C 0.129 176.566 176.300 0.229 0.000 1.136 56 D CA 0.709 54.794 54.000 0.141 0.000 0.879 56 D CB 0.554 41.437 40.800 0.139 0.000 1.195 56 D HN 0.115 nan 8.370 nan 0.000 0.443 57 R N 1.602 122.198 120.500 0.160 0.000 2.673 57 R HA 0.511 4.850 4.340 -0.001 0.000 0.281 57 R C -1.251 175.055 176.300 0.010 0.000 0.991 57 R CA -0.937 55.157 56.100 -0.010 0.000 0.896 57 R CB 2.131 32.369 30.300 -0.103 0.000 1.201 57 R HN 0.323 nan 8.270 nan 0.000 0.457 58 S N 1.884 117.547 115.700 -0.061 0.000 2.502 58 S HA 0.609 5.078 4.470 -0.001 0.000 0.304 58 S C -1.549 173.005 174.600 -0.077 0.000 1.097 58 S CA -0.468 57.816 58.200 0.140 0.000 1.045 58 S CB 0.632 64.083 63.200 0.419 0.000 1.019 58 S HN 0.445 nan 8.310 nan 0.000 0.481 59 Y N 2.479 122.924 120.300 0.241 0.000 2.446 59 Y HA 0.413 4.963 4.550 -0.001 0.000 0.345 59 Y C 0.560 176.522 175.900 0.103 0.000 0.984 59 Y CA -1.051 57.060 58.100 0.019 0.000 1.058 59 Y CB 1.048 39.518 38.460 0.017 0.000 1.220 59 Y HN 0.609 nan 8.280 nan 0.000 0.455 60 N N 4.168 122.865 118.700 -0.005 0.000 2.417 60 N HA 0.005 4.744 4.740 -0.001 0.000 0.272 60 N C -2.066 173.555 175.510 0.186 0.000 1.304 60 N CA -1.104 52.062 53.050 0.194 0.000 0.906 60 N CB 1.019 39.530 38.487 0.039 0.000 1.135 60 N HN 0.373 nan 8.380 nan 0.000 0.483 61 P HA -0.117 nan 4.420 nan 0.000 0.218 61 P C 1.111 178.462 177.300 0.085 0.000 1.148 61 P CA 1.254 64.441 63.100 0.143 0.000 0.822 61 P CB 0.088 31.873 31.700 0.142 0.000 0.784 62 S N -1.542 114.210 115.700 0.086 0.000 2.555 62 S HA 0.000 4.470 4.470 -0.001 0.000 0.230 62 S C 1.434 176.054 174.600 0.033 0.000 0.978 62 S CA 0.767 59.001 58.200 0.056 0.000 0.934 62 S CB -1.090 62.148 63.200 0.062 0.000 0.766 62 S HN 0.129 nan 8.310 nan 0.000 0.533 63 L N -0.551 120.689 121.223 0.028 0.000 2.858 63 L HA 0.342 4.681 4.340 -0.001 0.000 0.251 63 L C 2.095 178.936 176.870 -0.048 0.000 1.149 63 L CA -0.291 54.548 54.840 -0.003 0.000 0.955 63 L CB -0.041 42.020 42.059 0.004 0.000 1.289 63 L HN 0.037 nan 8.230 nan 0.000 0.542 64 K N 1.199 121.566 120.400 -0.055 0.000 2.097 64 K HA -0.255 4.064 4.320 -0.001 0.000 0.214 64 K C 2.229 178.701 176.600 -0.214 0.000 1.052 64 K CA 2.232 58.416 56.287 -0.172 0.000 0.932 64 K CB -0.318 32.122 32.500 -0.099 0.000 0.716 64 K HN 0.442 nan 8.250 nan 0.000 0.455 65 S N 0.028 115.656 115.700 -0.119 0.000 2.507 65 S HA -0.099 4.370 4.470 -0.001 0.000 0.235 65 S C 1.642 176.179 174.600 -0.104 0.000 0.988 65 S CA 0.822 58.959 58.200 -0.105 0.000 0.944 65 S CB 0.058 63.220 63.200 -0.062 0.000 0.762 65 S HN 0.363 nan 8.310 nan 0.000 0.526 66 Q N -0.183 119.556 119.800 -0.103 0.000 2.350 66 Q HA 0.412 4.751 4.340 -0.001 0.000 0.225 66 Q C -0.219 175.720 176.000 -0.102 0.000 0.878 66 Q CA 0.067 55.819 55.803 -0.085 0.000 0.935 66 Q CB 0.469 29.174 28.738 -0.055 0.000 1.099 66 Q HN 0.504 nan 8.270 nan 0.000 0.527 67 L N 0.909 122.044 121.223 -0.146 0.000 2.309 67 L HA 0.461 4.801 4.340 -0.001 0.000 0.282 67 L C -0.439 176.350 176.870 -0.135 0.000 1.036 67 L CA -0.378 54.401 54.840 -0.102 0.000 0.806 67 L CB 1.946 44.004 42.059 -0.001 0.000 1.220 67 L HN -0.158 nan 8.230 nan 0.000 0.429 68 T N 3.644 118.216 114.554 0.031 0.000 2.937 68 T HA 0.477 4.826 4.350 -0.001 0.000 0.297 68 T C -0.609 174.223 174.700 0.220 0.000 0.991 68 T CA -0.293 61.894 62.100 0.145 0.000 0.990 68 T CB 1.829 70.724 68.868 0.045 0.000 0.991 68 T HN 0.376 nan 8.240 nan 0.000 0.440 69 I N 3.448 124.217 120.570 0.332 0.000 2.460 69 I HA 0.722 4.892 4.170 -0.001 0.000 0.298 69 I C -0.132 176.094 176.117 0.182 0.000 0.989 69 I CA -0.040 61.370 61.300 0.184 0.000 1.173 69 I CB 1.014 39.044 38.000 0.050 0.000 1.338 69 I HN 0.835 nan 8.210 nan 0.000 0.456 70 S N 6.152 121.991 115.700 0.231 0.000 2.671 70 S HA 0.716 5.186 4.470 -0.001 0.000 0.277 70 S C -1.260 173.529 174.600 0.315 0.000 1.165 70 S CA -0.954 57.400 58.200 0.258 0.000 0.822 70 S CB 2.102 65.463 63.200 0.267 0.000 1.150 70 S HN 0.748 nan 8.310 nan 0.000 0.479 71 K N -0.510 120.072 120.400 0.302 0.000 2.533 71 K HA 0.670 4.989 4.320 -0.001 0.000 0.272 71 K C -2.215 174.556 176.600 0.286 0.000 0.985 71 K CA -0.740 55.673 56.287 0.210 0.000 0.876 71 K CB 1.905 34.478 32.500 0.122 0.000 1.452 71 K HN 0.469 nan 8.250 nan 0.000 0.439 72 D N 1.027 121.544 120.400 0.195 0.000 2.400 72 D HA 0.310 4.950 4.640 -0.001 0.000 0.272 72 D C 0.553 176.894 176.300 0.069 0.000 1.220 72 D CA -0.392 53.713 54.000 0.175 0.000 0.897 72 D CB 1.361 42.315 40.800 0.256 0.000 1.134 72 D HN 0.668 nan 8.370 nan 0.000 0.507 73 A N 2.583 125.463 122.820 0.099 0.000 1.940 73 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 73 A C 2.145 179.752 177.584 0.038 0.000 1.176 73 A CA 1.887 53.988 52.037 0.107 0.000 0.631 73 A CB -0.324 18.766 19.000 0.150 0.000 0.814 73 A HN 0.552 nan 8.150 nan 0.000 0.446 74 A N -0.656 122.185 122.820 0.034 0.000 1.978 74 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 74 A C 2.158 179.718 177.584 -0.041 0.000 1.170 74 A CA 1.479 53.521 52.037 0.008 0.000 0.636 74 A CB -0.320 18.694 19.000 0.023 0.000 0.810 74 A HN 0.513 nan 8.150 nan 0.000 0.448 75 R N -1.192 119.270 120.500 -0.063 0.000 2.393 75 R HA 0.112 4.452 4.340 -0.001 0.000 0.244 75 R C -0.520 175.607 176.300 -0.287 0.000 0.920 75 R CA 0.306 56.336 56.100 -0.117 0.000 1.076 75 R CB -0.165 30.110 30.300 -0.042 0.000 1.119 75 R HN 0.701 nan 8.270 nan 0.000 0.524 76 N N 1.797 120.252 118.700 -0.409 0.000 2.725 76 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 76 N C -1.113 173.632 175.510 -1.274 0.000 1.031 76 N CA 0.590 53.004 53.050 -1.060 0.000 0.720 76 N CB -0.639 37.199 38.487 -1.082 0.000 0.930 76 N HN 0.328 nan 8.380 nan 0.000 0.543 77 Q N -0.215 119.202 119.800 -0.638 0.000 2.397 77 Q HA 0.759 5.099 4.340 -0.001 0.000 0.275 77 Q C -0.970 174.755 176.000 -0.459 0.000 1.090 77 Q CA -0.875 54.605 55.803 -0.539 0.000 0.809 77 Q CB 3.026 31.467 28.738 -0.495 0.000 1.362 77 Q HN 0.035 nan 8.270 nan 0.000 0.431 78 V N 2.040 121.671 119.914 -0.472 0.000 2.876 78 V HA 0.621 4.740 4.120 -0.001 0.000 0.312 78 V C -1.355 174.493 176.094 -0.410 0.000 1.085 78 V CA -0.663 61.423 62.300 -0.356 0.000 0.945 78 V CB 1.640 33.459 31.823 -0.008 0.000 1.017 78 V HN 0.582 nan 8.190 nan 0.000 0.428 79 F N 3.527 123.665 119.950 0.313 0.000 2.563 79 F HA 0.800 5.326 4.527 -0.001 0.000 0.316 79 F C -0.539 175.325 175.800 0.107 0.000 1.076 79 F CA -0.895 57.235 58.000 0.216 0.000 0.921 79 F CB 1.859 40.909 39.000 0.084 0.000 1.209 79 F HN 0.265 nan 8.300 nan 0.000 0.462 80 L N 2.668 123.866 121.223 -0.042 0.000 2.410 80 L HA 0.627 4.966 4.340 -0.001 0.000 0.270 80 L C -0.767 175.958 176.870 -0.240 0.000 0.983 80 L CA -0.475 54.173 54.840 -0.320 0.000 0.822 80 L CB 1.716 43.170 42.059 -1.009 0.000 1.285 80 L HN 0.727 nan 8.230 nan 0.000 0.409 81 R N 3.819 124.238 120.500 -0.135 0.000 2.732 81 R HA 0.952 5.291 4.340 -0.001 0.000 0.278 81 R C -1.580 174.642 176.300 -0.130 0.000 0.976 81 R CA -0.436 55.587 56.100 -0.130 0.000 0.963 81 R CB 1.802 32.055 30.300 -0.078 0.000 1.150 81 R HN 0.651 nan 8.270 nan 0.000 0.478 82 V N -1.187 118.710 119.914 -0.027 0.000 3.265 82 V HA 0.518 4.637 4.120 -0.001 0.000 0.275 82 V C -1.891 174.199 176.094 -0.007 0.000 1.684 82 V CA -1.039 61.252 62.300 -0.015 0.000 1.032 82 V CB 1.780 33.591 31.823 -0.019 0.000 1.250 82 V HN 0.874 nan 8.190 nan 0.000 0.468 83 D N -0.427 119.977 120.400 0.007 0.000 2.812 83 D HA 0.555 5.194 4.640 -0.001 0.000 0.318 83 D C 1.181 177.494 176.300 0.021 0.000 1.234 83 D CA 0.562 54.566 54.000 0.006 0.000 0.989 83 D CB 2.059 42.859 40.800 0.001 0.000 1.442 83 D HN 1.061 nan 8.370 nan 0.000 0.537 84 T N -1.412 113.151 114.554 0.014 0.000 2.833 84 T HA -0.075 4.274 4.350 -0.001 0.000 0.269 84 T C 1.769 176.494 174.700 0.042 0.000 1.054 84 T CA 1.624 63.739 62.100 0.025 0.000 1.135 84 T CB -0.431 68.440 68.868 0.004 0.000 0.869 84 T HN 0.358 nan 8.240 nan 0.000 0.466 85 A N 1.894 124.735 122.820 0.035 0.000 2.125 85 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 85 A C 2.000 179.620 177.584 0.060 0.000 1.156 85 A CA 1.398 53.460 52.037 0.041 0.000 0.671 85 A CB -0.550 18.468 19.000 0.030 0.000 0.794 85 A HN 0.564 nan 8.150 nan 0.000 0.459 86 D N -0.146 120.301 120.400 0.079 0.000 2.349 86 D HA 0.002 4.641 4.640 -0.001 0.000 0.224 86 D C 0.014 176.433 176.300 0.198 0.000 1.029 86 D CA 0.444 54.528 54.000 0.139 0.000 0.879 86 D CB -0.193 40.679 40.800 0.121 0.000 0.906 86 D HN 0.220 nan 8.370 nan 0.000 0.528 87 T N 1.640 116.277 114.554 0.139 0.000 2.829 87 T HA 0.373 4.723 4.350 -0.001 0.000 0.293 87 T C 0.232 175.007 174.700 0.124 0.000 0.970 87 T CA 0.090 62.281 62.100 0.152 0.000 1.168 87 T CB 0.703 69.648 68.868 0.128 0.000 0.911 87 T HN 0.153 nan 8.240 nan 0.000 0.535 88 A N 3.289 126.203 122.820 0.156 0.000 2.549 88 A HA 0.592 4.911 4.320 -0.001 0.000 0.291 88 A C -0.213 177.394 177.584 0.038 0.000 1.034 88 A CA -1.037 51.005 52.037 0.008 0.000 0.655 88 A CB 0.761 19.616 19.000 -0.242 0.000 1.299 88 A HN 0.533 nan 8.150 nan 0.000 0.427 89 T N 1.682 116.187 114.554 -0.082 0.000 2.794 89 T HA 0.498 4.848 4.350 -0.001 0.000 0.296 89 T C -1.088 173.424 174.700 -0.312 0.000 0.949 89 T CA 0.932 62.941 62.100 -0.152 0.000 1.101 89 T CB -0.324 68.378 68.868 -0.277 0.000 0.905 89 T HN 0.316 nan 8.240 nan 0.000 0.516 90 Y N 2.474 122.679 120.300 -0.158 0.000 2.331 90 Y HA 0.430 4.980 4.550 -0.001 0.000 0.338 90 Y C -0.332 175.595 175.900 0.044 0.000 0.976 90 Y CA -1.060 57.059 58.100 0.032 0.000 1.137 90 Y CB 0.751 39.283 38.460 0.121 0.000 1.172 90 Y HN 0.568 nan 8.280 nan 0.000 0.478 91 Y N 1.565 122.105 120.300 0.400 0.000 2.360 91 Y HA 0.416 4.966 4.550 -0.001 0.000 0.337 91 Y C 0.155 176.076 175.900 0.036 0.000 1.039 91 Y CA -1.000 57.262 58.100 0.270 0.000 1.109 91 Y CB 1.243 39.902 38.460 0.331 0.000 1.201 91 Y HN 0.590 nan 8.280 nan 0.000 0.458 92 c N 5.300 123.828 118.600 -0.120 0.000 2.452 92 c HA 0.834 5.403 4.570 -0.001 0.000 0.379 92 c C -0.258 173.633 174.090 -0.332 0.000 1.275 92 c CA -0.415 55.535 56.329 -0.631 0.000 2.056 92 c CB -1.303 40.819 42.510 -0.647 0.000 2.506 92 c HN 0.695 nan 8.230 nan 0.000 0.560 93 V N 4.907 124.562 119.914 -0.432 0.000 2.841 93 V HA 0.641 4.761 4.120 -0.001 0.000 0.310 93 V C -0.526 175.460 176.094 -0.180 0.000 1.090 93 V CA -0.953 61.108 62.300 -0.398 0.000 0.930 93 V CB 1.416 32.724 31.823 -0.857 0.000 1.014 93 V HN 1.015 nan 8.190 nan 0.000 0.425 94 R N 3.017 123.456 120.500 -0.101 0.000 2.404 94 R HA 0.752 5.091 4.340 -0.001 0.000 0.291 94 R C -0.439 175.898 176.300 0.062 0.000 1.025 94 R CA -0.644 55.395 56.100 -0.101 0.000 0.991 94 R CB 1.173 31.276 30.300 -0.328 0.000 1.053 94 R HN 0.984 nan 8.270 nan 0.000 0.479 95 R N 2.769 123.340 120.500 0.118 0.000 2.508 95 R HA 0.381 4.720 4.340 -0.001 0.000 0.283 95 R C -1.736 174.696 176.300 0.219 0.000 1.120 95 R CA -0.421 55.686 56.100 0.011 0.000 0.958 95 R CB 1.860 31.970 30.300 -0.316 0.000 1.215 95 R HN 0.785 nan 8.270 nan 0.000 0.427 96 A N 1.728 124.625 122.820 0.128 0.000 2.279 96 A HA 0.297 4.616 4.320 -0.001 0.000 0.303 96 A C 0.005 177.715 177.584 0.210 0.000 1.108 96 A CA -0.423 51.738 52.037 0.207 0.000 0.830 96 A CB 0.367 19.350 19.000 -0.028 0.000 1.106 96 A HN 0.995 nan 8.150 nan 0.000 0.493 97 H N -1.111 118.009 119.070 0.084 0.000 2.520 97 H HA 0.370 4.925 4.556 -0.001 0.000 0.284 97 H C 0.173 175.423 175.328 -0.130 0.000 1.037 97 H CA 0.378 56.335 56.048 -0.151 0.000 1.168 97 H CB -0.374 29.049 29.762 -0.565 0.000 1.497 97 H HN 0.516 nan 8.280 nan 0.000 0.547 98 T N -2.325 112.099 114.554 -0.217 0.000 2.887 98 T HA 0.307 4.657 4.350 -0.001 0.000 0.288 98 T C -0.053 174.578 174.700 -0.114 0.000 1.021 98 T CA -0.944 61.056 62.100 -0.166 0.000 1.000 98 T CB 1.554 70.274 68.868 -0.247 0.000 1.034 98 T HN 0.165 nan 8.240 nan 0.000 0.467 99 T N 3.356 117.858 114.554 -0.087 0.000 2.759 99 T HA 0.136 4.486 4.350 -0.001 0.000 0.273 99 T C -0.143 174.513 174.700 -0.074 0.000 0.938 99 T CA 0.171 62.227 62.100 -0.073 0.000 1.197 99 T CB -1.192 67.641 68.868 -0.059 0.000 0.887 99 T HN 0.502 nan 8.240 nan 0.000 0.540 100 F N 2.331 122.229 119.950 -0.086 0.000 2.679 100 F HA 0.295 4.821 4.527 -0.001 0.000 0.351 100 F C 1.549 177.358 175.800 0.016 0.000 1.279 100 F CA -1.055 56.859 58.000 -0.144 0.000 1.227 100 F CB -0.166 38.694 39.000 -0.233 0.000 1.623 100 F HN 0.676 nan 8.300 nan 0.000 0.666 101 A N 1.816 124.635 122.820 -0.001 0.000 1.898 101 A HA -0.022 4.297 4.320 -0.001 0.000 0.214 101 A C 0.181 177.693 177.584 -0.121 0.000 1.183 101 A CA 0.707 52.645 52.037 -0.165 0.000 0.622 101 A CB -0.295 18.389 19.000 -0.526 0.000 0.824 101 A HN 0.518 nan 8.150 nan 0.000 0.444 102 Y N -1.355 119.018 120.300 0.121 0.000 2.353 102 Y HA 0.423 4.972 4.550 -0.001 0.000 0.340 102 Y C -0.892 175.044 175.900 0.060 0.000 0.972 102 Y CA -0.753 57.412 58.100 0.108 0.000 1.157 102 Y CB 0.738 39.187 38.460 -0.018 0.000 1.157 102 Y HN 0.309 nan 8.280 nan 0.000 0.495 103 W N 1.439 122.814 121.300 0.125 0.000 2.736 103 W HA 0.646 5.305 4.660 -0.001 0.000 0.335 103 W C 0.378 176.962 176.519 0.109 0.000 1.059 103 W CA -1.224 56.152 57.345 0.052 0.000 1.226 103 W CB 1.455 30.871 29.460 -0.073 0.000 1.416 103 W HN 0.641 nan 8.180 nan 0.000 0.505 104 G N 1.138 110.144 108.800 0.342 0.000 2.667 104 G HA2 0.068 4.027 3.960 -0.001 0.000 0.250 104 G HA3 0.068 4.027 3.960 -0.001 0.000 0.250 104 G C 0.492 175.633 174.900 0.401 0.000 1.212 104 G CA -0.356 44.925 45.100 0.301 0.000 0.874 104 G HN 0.519 nan 8.290 nan 0.000 0.561 105 Q N -0.116 119.859 119.800 0.292 0.000 2.436 105 Q HA 0.139 4.479 4.340 -0.001 0.000 0.209 105 Q C 1.381 177.559 176.000 0.296 0.000 0.965 105 Q CA 0.898 56.868 55.803 0.279 0.000 0.910 105 Q CB -0.046 28.792 28.738 0.166 0.000 0.980 105 Q HN 1.141 nan 8.270 nan 0.000 0.491 106 G N 0.493 109.436 108.800 0.238 0.000 2.730 106 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.686 106 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.686 106 G C -0.802 174.100 174.900 0.003 0.000 1.343 106 G CA -0.138 44.925 45.100 -0.062 0.000 0.826 106 G HN 0.126 nan 8.290 nan 0.000 0.582 107 T N -0.177 114.386 114.554 0.016 0.000 2.912 107 T HA 0.573 4.923 4.350 -0.001 0.000 0.299 107 T C -0.509 174.233 174.700 0.069 0.000 1.052 107 T CA -0.319 61.815 62.100 0.057 0.000 0.996 107 T CB 1.312 70.237 68.868 0.096 0.000 1.070 107 T HN 1.487 nan 8.240 nan 0.000 0.465 108 L N 5.582 126.835 121.223 0.050 0.000 2.305 108 L HA 0.730 5.069 4.340 -0.001 0.000 0.281 108 L C -0.969 175.952 176.870 0.086 0.000 1.085 108 L CA 0.033 54.915 54.840 0.069 0.000 0.813 108 L CB 0.965 43.045 42.059 0.035 0.000 1.157 108 L HN 0.437 nan 8.230 nan 0.000 0.436 109 V N 4.178 124.178 119.914 0.144 0.000 2.487 109 V HA 0.501 4.621 4.120 -0.001 0.000 0.298 109 V C -0.121 176.049 176.094 0.127 0.000 1.028 109 V CA -0.519 61.835 62.300 0.091 0.000 0.860 109 V CB 1.859 33.675 31.823 -0.012 0.000 0.991 109 V HN 0.860 nan 8.190 nan 0.000 0.427 110 T N 4.375 118.993 114.554 0.107 0.000 2.779 110 T HA 0.533 4.883 4.350 -0.001 0.000 0.280 110 T C -0.369 174.419 174.700 0.146 0.000 0.987 110 T CA -0.367 61.825 62.100 0.152 0.000 0.966 110 T CB 1.563 70.540 68.868 0.182 0.000 0.933 110 T HN 0.326 nan 8.240 nan 0.000 0.442 111 V N 3.391 123.385 119.914 0.134 0.000 2.328 111 V HA 0.722 4.841 4.120 -0.001 0.000 0.278 111 V C 0.016 176.162 176.094 0.086 0.000 1.021 111 V CA -0.356 61.998 62.300 0.090 0.000 0.838 111 V CB 1.139 32.997 31.823 0.058 0.000 0.999 111 V HN 0.927 nan 8.190 nan 0.000 0.447 112 S N 3.413 119.154 115.700 0.068 0.000 2.537 112 S HA 0.690 5.159 4.470 -0.001 0.000 0.270 112 S C 0.450 174.980 174.600 -0.116 0.000 1.142 112 S CA 0.263 58.442 58.200 -0.035 0.000 0.870 112 S CB 2.097 65.268 63.200 -0.047 0.000 1.112 112 S HN 0.887 nan 8.310 nan 0.000 0.466 113 A N 2.241 124.954 122.820 -0.178 0.000 2.275 113 A HA 0.694 5.013 4.320 -0.001 0.000 0.212 113 A C 1.053 178.484 177.584 -0.256 0.000 1.201 113 A CA 0.582 52.521 52.037 -0.164 0.000 0.843 113 A CB -0.638 18.289 19.000 -0.122 0.000 0.873 113 A HN 1.281 nan 8.150 nan 0.000 0.492 114 A N 0.531 123.051 122.820 -0.501 0.000 2.386 114 A HA 0.465 4.785 4.320 -0.001 0.000 0.248 114 A C 0.320 177.630 177.584 -0.457 0.000 1.082 114 A CA -0.094 51.561 52.037 -0.637 0.000 0.789 114 A CB 0.183 18.449 19.000 -1.224 0.000 1.025 114 A HN 0.457 nan 8.150 nan 0.000 0.490 115 K N 0.571 120.850 120.400 -0.202 0.000 2.087 115 K HA 0.371 4.690 4.320 -0.001 0.000 0.255 115 K C -0.184 176.525 176.600 0.183 0.000 0.988 115 K CA -0.401 55.888 56.287 0.003 0.000 0.915 115 K CB 0.923 33.433 32.500 0.016 0.000 1.043 115 K HN 0.685 nan 8.250 nan 0.000 0.457 116 T N 2.296 117.016 114.554 0.277 0.000 2.866 116 T HA 0.017 4.366 4.350 -0.001 0.000 0.293 116 T C -0.276 174.580 174.700 0.259 0.000 1.005 116 T CA 0.485 62.788 62.100 0.338 0.000 1.162 116 T CB -0.005 68.999 68.868 0.226 0.000 0.968 116 T HN 0.441 nan 8.240 nan 0.000 0.530 117 T N 2.796 117.539 114.554 0.315 0.000 3.011 117 T HA 0.587 4.936 4.350 -0.001 0.000 0.303 117 T C 0.035 174.836 174.700 0.167 0.000 0.997 117 T CA -0.742 61.479 62.100 0.202 0.000 1.007 117 T CB 1.470 70.431 68.868 0.156 0.000 1.017 117 T HN 0.741 nan 8.240 nan 0.000 0.443 118 A N 5.299 128.192 122.820 0.123 0.000 2.425 118 A HA 0.637 4.957 4.320 -0.001 0.000 0.249 118 A C -2.056 175.509 177.584 -0.031 0.000 1.084 118 A CA -1.141 50.930 52.037 0.056 0.000 0.781 118 A CB -0.248 18.800 19.000 0.080 0.000 1.019 118 A HN 0.536 nan 8.150 nan 0.000 0.490 119 P HA 0.208 nan 4.420 nan 0.000 0.274 119 P C -0.474 176.754 177.300 -0.120 0.000 1.237 119 P CA -0.230 62.823 63.100 -0.077 0.000 0.793 119 P CB 0.865 32.462 31.700 -0.171 0.000 0.977 120 S N 0.088 115.684 115.700 -0.173 0.000 2.508 120 S HA 0.383 4.853 4.470 -0.001 0.000 0.284 120 S C -0.111 174.111 174.600 -0.629 0.000 1.192 120 S CA -0.588 57.375 58.200 -0.395 0.000 1.070 120 S CB 0.734 63.693 63.200 -0.402 0.000 1.004 120 S HN 0.196 nan 8.310 nan 0.000 0.493 121 V N 4.340 123.878 119.914 -0.627 0.000 2.409 121 V HA 0.442 4.561 4.120 -0.001 0.000 0.291 121 V C -1.244 174.588 176.094 -0.438 0.000 1.020 121 V CA -0.586 61.442 62.300 -0.452 0.000 0.848 121 V CB 0.458 32.133 31.823 -0.247 0.000 0.990 121 V HN 0.858 nan 8.190 nan 0.000 0.430 122 Y N 5.818 126.121 120.300 0.006 0.000 2.446 122 Y HA 0.571 5.120 4.550 -0.001 0.000 0.345 122 Y C -2.265 173.654 175.900 0.031 0.000 0.984 122 Y CA -2.863 55.250 58.100 0.022 0.000 1.058 122 Y CB 2.786 41.264 38.460 0.030 0.000 1.220 122 Y HN 0.422 nan 8.280 nan 0.000 0.455 123 P HA 0.247 nan 4.420 nan 0.000 0.284 123 P C -1.038 176.351 177.300 0.149 0.000 1.253 123 P CA -0.301 62.896 63.100 0.162 0.000 0.800 123 P CB 1.552 33.342 31.700 0.150 0.000 0.961 124 L N 2.311 123.614 121.223 0.134 0.000 2.313 124 L HA 0.545 4.885 4.340 -0.001 0.000 0.273 124 L C 0.501 177.394 176.870 0.038 0.000 1.028 124 L CA -0.732 54.162 54.840 0.090 0.000 0.871 124 L CB 1.062 43.178 42.059 0.096 0.000 1.242 124 L HN 0.372 nan 8.230 nan 0.000 0.434 125 A N 4.758 127.609 122.820 0.052 0.000 2.310 125 A HA 0.795 5.115 4.320 -0.001 0.000 0.299 125 A C -2.378 175.232 177.584 0.044 0.000 1.147 125 A CA -1.449 50.617 52.037 0.049 0.000 0.818 125 A CB 0.288 19.390 19.000 0.170 0.000 1.096 125 A HN 0.362 nan 8.150 nan 0.000 0.495 126 P HA 0.141 nan 4.420 nan 0.000 0.268 126 P C -0.557 176.793 177.300 0.083 0.000 1.205 126 P CA -0.022 63.103 63.100 0.042 0.000 0.771 126 P CB 0.643 32.383 31.700 0.066 0.000 0.858 127 V N 4.541 124.488 119.914 0.055 0.000 2.270 127 V HA 0.307 4.426 4.120 -0.001 0.000 0.263 127 V C -0.048 176.075 176.094 0.050 0.000 1.066 127 V CA 0.321 62.652 62.300 0.052 0.000 0.857 127 V CB -0.128 31.715 31.823 0.034 0.000 1.099 127 V HN 0.755 nan 8.190 nan 0.000 0.476 134 S N 0.225 115.935 115.700 0.018 0.000 2.593 134 S HA 0.468 4.937 4.470 -0.001 0.000 0.217 134 S C 0.921 175.533 174.600 0.020 0.000 0.966 134 S CA 0.637 58.848 58.200 0.018 0.000 0.914 134 S CB 0.122 63.330 63.200 0.013 0.000 0.776 134 S HN 1.289 nan 8.310 nan 0.000 0.523 135 S N -0.342 115.369 115.700 0.018 0.000 2.618 135 S HA 0.794 5.264 4.470 -0.001 0.000 0.277 135 S C -1.149 173.459 174.600 0.013 0.000 1.138 135 S CA -0.633 57.574 58.200 0.011 0.000 0.844 135 S CB 1.810 65.005 63.200 -0.007 0.000 1.127 135 S HN 0.614 nan 8.310 nan 0.000 0.474 136 V N 0.976 120.886 119.914 -0.006 0.000 2.888 136 V HA 0.758 4.877 4.120 -0.001 0.000 0.309 136 V C -1.192 174.827 176.094 -0.125 0.000 1.114 136 V CA -0.140 62.146 62.300 -0.023 0.000 0.940 136 V CB 2.283 34.145 31.823 0.064 0.000 1.021 136 V HN 1.140 nan 8.190 nan 0.000 0.426 137 T N 7.704 122.173 114.554 -0.141 0.000 2.770 137 T HA 0.643 4.993 4.350 -0.001 0.000 0.283 137 T C -0.443 174.099 174.700 -0.264 0.000 0.988 137 T CA -0.182 61.800 62.100 -0.198 0.000 0.957 137 T CB 0.806 69.608 68.868 -0.110 0.000 0.930 137 T HN 0.546 nan 8.240 nan 0.000 0.443 138 L N 1.933 122.921 121.223 -0.393 0.000 2.313 138 L HA 0.961 5.301 4.340 -0.001 0.000 0.268 138 L C 0.743 177.481 176.870 -0.219 0.000 1.010 138 L CA -0.999 53.604 54.840 -0.395 0.000 0.814 138 L CB 1.760 43.437 42.059 -0.638 0.000 1.304 138 L HN 0.752 nan 8.230 nan 0.000 0.441 139 G N -0.964 107.842 108.800 0.010 0.000 2.727 139 G HA2 0.563 4.523 3.960 -0.001 0.000 0.289 139 G HA3 0.563 4.523 3.960 -0.001 0.000 0.289 139 G C -2.216 172.920 174.900 0.394 0.000 1.418 139 G CA -0.400 44.843 45.100 0.238 0.000 0.818 139 G HN 0.661 nan 8.290 nan 0.000 0.486 140 c N 0.296 119.104 118.600 0.348 0.000 2.642 140 c HA 0.725 5.295 4.570 -0.001 0.000 0.344 140 c C -1.311 172.858 174.090 0.131 0.000 1.110 140 c CA -0.711 55.712 56.329 0.156 0.000 1.298 140 c CB 0.373 42.816 42.510 -0.111 0.000 1.827 140 c HN 0.856 nan 8.230 nan 0.000 0.467 141 L N 6.979 128.272 121.223 0.117 0.000 2.305 141 L HA 0.800 5.140 4.340 -0.001 0.000 0.284 141 L C -0.858 176.043 176.870 0.053 0.000 1.013 141 L CA -0.004 54.916 54.840 0.134 0.000 0.819 141 L CB 1.692 43.878 42.059 0.213 0.000 1.227 141 L HN 0.519 nan 8.230 nan 0.000 0.417 142 V N 5.573 125.522 119.914 0.060 0.000 2.304 142 V HA 0.473 4.593 4.120 -0.001 0.000 0.278 142 V C -0.150 176.033 176.094 0.147 0.000 1.018 142 V CA -0.672 61.633 62.300 0.008 0.000 0.814 142 V CB 0.983 32.777 31.823 -0.048 0.000 1.021 142 V HN 0.754 nan 8.190 nan 0.000 0.440 143 K N 3.253 123.703 120.400 0.085 0.000 2.292 143 K HA 0.639 4.959 4.320 -0.001 0.000 0.257 143 K C 0.554 177.236 176.600 0.136 0.000 0.940 143 K CA 0.135 56.506 56.287 0.140 0.000 0.811 143 K CB 1.646 34.242 32.500 0.159 0.000 1.120 143 K HN 0.969 nan 8.250 nan 0.000 0.428 144 G N 3.888 112.755 108.800 0.111 0.000 2.341 144 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.278 144 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.278 144 G C -0.913 174.043 174.900 0.093 0.000 1.111 144 G CA 0.638 45.770 45.100 0.053 0.000 0.982 144 G HN 0.662 nan 8.290 nan 0.000 0.502 145 Y N -1.772 118.539 120.300 0.018 0.000 2.549 145 Y HA 0.891 5.440 4.550 -0.001 0.000 0.339 145 Y C -0.501 175.528 175.900 0.216 0.000 1.053 145 Y CA -2.907 55.153 58.100 -0.066 0.000 1.105 145 Y CB 1.676 39.885 38.460 -0.418 0.000 1.258 145 Y HN 0.494 nan 8.280 nan 0.000 0.478 146 F N 3.565 123.639 119.950 0.206 0.000 2.650 146 F HA 0.621 5.148 4.527 -0.001 0.000 0.310 146 F C -2.962 173.081 175.800 0.406 0.000 1.112 146 F CA -2.230 55.957 58.000 0.312 0.000 0.986 146 F CB 2.319 41.418 39.000 0.166 0.000 1.285 146 F HN 0.431 nan 8.300 nan 0.000 0.440 147 P HA 0.208 nan 4.420 nan 0.000 0.293 147 P C -0.952 176.276 177.300 -0.121 0.000 1.304 147 P CA -0.187 62.384 63.100 -0.881 0.000 0.767 147 P CB 0.929 32.164 31.700 -0.775 0.000 1.247 148 E N 0.181 120.177 120.200 -0.340 0.000 2.392 148 E HA 0.202 4.552 4.350 -0.001 0.000 0.256 148 E C -1.681 174.853 176.600 -0.109 0.000 1.145 148 E CA -1.144 55.150 56.400 -0.177 0.000 0.929 148 E CB -0.287 29.159 29.700 -0.424 0.000 0.998 148 E HN 0.476 nan 8.360 nan 0.000 0.442 149 P HA 0.244 nan 4.420 nan 0.000 0.292 149 P C -0.988 176.293 177.300 -0.031 0.000 1.304 149 P CA -0.542 62.538 63.100 -0.033 0.000 0.848 149 P CB 1.061 32.721 31.700 -0.066 0.000 1.260 150 V N -3.282 116.547 119.914 -0.142 0.000 2.994 150 V HA 0.849 4.968 4.120 -0.001 0.000 0.318 150 V C -0.042 175.967 176.094 -0.141 0.000 1.085 150 V CA -0.654 61.519 62.300 -0.213 0.000 0.998 150 V CB 1.008 32.551 31.823 -0.465 0.000 1.063 150 V HN 0.814 nan 8.190 nan 0.000 0.447 151 T N 1.093 115.567 114.554 -0.135 0.000 2.888 151 T HA 0.795 5.144 4.350 -0.001 0.000 0.284 151 T C -0.817 173.799 174.700 -0.141 0.000 1.017 151 T CA -0.609 61.424 62.100 -0.112 0.000 1.022 151 T CB 1.591 70.403 68.868 -0.092 0.000 1.013 151 T HN 1.161 nan 8.240 nan 0.000 0.465 152 L N 2.602 123.744 121.223 -0.135 0.000 2.516 152 L HA 0.682 5.022 4.340 -0.001 0.000 0.267 152 L C -0.452 176.307 176.870 -0.185 0.000 0.957 152 L CA -0.259 54.461 54.840 -0.199 0.000 0.860 152 L CB 2.060 43.996 42.059 -0.205 0.000 1.265 152 L HN 1.207 nan 8.230 nan 0.000 0.403 153 T N -0.694 113.712 114.554 -0.246 0.000 2.864 153 T HA 0.651 5.000 4.350 -0.001 0.000 0.289 153 T C -1.386 173.114 174.700 -0.334 0.000 1.082 153 T CA -0.625 61.375 62.100 -0.166 0.000 1.009 153 T CB 1.405 70.237 68.868 -0.061 0.000 1.234 153 T HN 0.499 nan 8.240 nan 0.000 0.526 154 W N 0.703 121.983 121.300 -0.034 0.000 2.600 154 W HA 0.548 5.207 4.660 -0.001 0.000 0.325 154 W C -0.125 176.383 176.519 -0.018 0.000 1.034 154 W CA -0.424 56.902 57.345 -0.032 0.000 1.226 154 W CB 1.007 30.439 29.460 -0.047 0.000 1.379 154 W HN 0.802 nan 8.180 nan 0.000 0.466 155 N N 1.975 120.797 118.700 0.204 0.000 2.714 155 N HA -0.243 4.496 4.740 -0.001 0.000 0.252 155 N C 0.233 175.787 175.510 0.074 0.000 1.014 155 N CA 1.685 54.810 53.050 0.125 0.000 0.735 155 N CB -1.583 36.985 38.487 0.135 0.000 0.924 155 N HN 0.532 nan 8.380 nan 0.000 0.540 156 S N -2.901 112.821 115.700 0.037 0.000 3.521 156 S HA -0.171 4.298 4.470 -0.001 0.000 0.328 156 S C 1.415 176.029 174.600 0.023 0.000 1.165 156 S CA 1.808 60.016 58.200 0.013 0.000 0.941 156 S CB -1.536 61.670 63.200 0.010 0.000 0.951 156 S HN 1.620 nan 8.310 nan 0.000 0.539 157 G N -0.681 108.147 108.800 0.047 0.000 2.217 157 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.246 157 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.246 157 G C 0.761 175.695 174.900 0.055 0.000 0.990 157 G CA 0.591 45.721 45.100 0.051 0.000 0.627 157 G HN 0.938 nan 8.290 nan 0.000 0.522 158 S N -0.504 115.229 115.700 0.056 0.000 2.515 158 S HA 0.218 4.687 4.470 -0.001 0.000 0.231 158 S C 0.898 175.530 174.600 0.054 0.000 0.987 158 S CA 0.725 58.954 58.200 0.048 0.000 0.936 158 S CB 0.125 63.352 63.200 0.045 0.000 0.766 158 S HN 0.570 nan 8.310 nan 0.000 0.528 159 L N 2.038 123.310 121.223 0.081 0.000 2.337 159 L HA 0.327 4.667 4.340 -0.001 0.000 0.269 159 L C 0.618 177.531 176.870 0.071 0.000 1.018 159 L CA -0.217 54.662 54.840 0.066 0.000 0.876 159 L CB 1.037 43.147 42.059 0.085 0.000 1.236 159 L HN 0.204 nan 8.230 nan 0.000 0.436 160 S N 0.090 115.809 115.700 0.031 0.000 2.613 160 S HA 0.096 4.565 4.470 -0.001 0.000 0.235 160 S C 0.696 175.292 174.600 -0.005 0.000 1.073 160 S CA 0.221 58.439 58.200 0.030 0.000 0.899 160 S CB 0.188 63.406 63.200 0.031 0.000 0.818 160 S HN 0.595 nan 8.310 nan 0.000 0.484 161 S N 0.916 116.603 115.700 -0.022 0.000 2.580 161 S HA 0.577 5.046 4.470 -0.001 0.000 0.274 161 S C 1.224 175.779 174.600 -0.075 0.000 1.329 161 S CA 0.172 58.352 58.200 -0.034 0.000 1.036 161 S CB 0.437 63.623 63.200 -0.025 0.000 0.919 161 S HN 1.677 nan 8.310 nan 0.000 0.515 162 G N 0.464 109.222 108.800 -0.070 0.000 2.143 162 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.248 162 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.248 162 G C -0.089 174.692 174.900 -0.198 0.000 0.991 162 G CA 0.094 45.128 45.100 -0.110 0.000 0.689 162 G HN 1.138 nan 8.290 nan 0.000 0.522 163 V N 3.018 122.835 119.914 -0.161 0.000 2.513 163 V HA 0.790 4.909 4.120 -0.001 0.000 0.299 163 V C 0.315 176.328 176.094 -0.134 0.000 1.035 163 V CA -0.377 61.792 62.300 -0.218 0.000 0.889 163 V CB 1.662 33.440 31.823 -0.074 0.000 0.988 163 V HN 0.613 nan 8.190 nan 0.000 0.440 164 H N 0.806 119.795 119.070 -0.135 0.000 2.996 164 H HA 0.593 5.148 4.556 -0.001 0.000 0.368 164 H C -1.454 173.685 175.328 -0.315 0.000 1.185 164 H CA -0.764 55.149 56.048 -0.224 0.000 1.160 164 H CB 2.174 31.747 29.762 -0.316 0.000 1.820 164 H HN 0.433 nan 8.280 nan 0.000 0.547 165 T N 3.034 117.513 114.554 -0.125 0.000 2.809 165 T HA 0.336 4.685 4.350 -0.001 0.000 0.284 165 T C -0.454 174.173 174.700 -0.121 0.000 0.992 165 T CA -0.512 61.545 62.100 -0.073 0.000 0.957 165 T CB 0.383 69.270 68.868 0.031 0.000 0.942 165 T HN 0.297 nan 8.240 nan 0.000 0.439 166 F N 3.831 123.875 119.950 0.158 0.000 2.396 166 F HA 0.378 4.904 4.527 -0.001 0.000 0.343 166 F C -1.693 174.170 175.800 0.104 0.000 1.104 166 F CA -2.293 55.783 58.000 0.128 0.000 1.161 166 F CB 0.310 39.388 39.000 0.129 0.000 1.146 166 F HN 0.321 nan 8.300 nan 0.000 0.522 167 P HA 0.044 nan 4.420 nan 0.000 0.265 167 P C -0.707 176.711 177.300 0.196 0.000 1.187 167 P CA -0.164 63.042 63.100 0.176 0.000 0.766 167 P CB 0.428 32.212 31.700 0.140 0.000 0.820 168 A N 2.657 125.584 122.820 0.179 0.000 2.445 168 A HA 0.458 4.778 4.320 -0.001 0.000 0.242 168 A C 0.185 177.900 177.584 0.218 0.000 1.075 168 A CA 0.024 52.191 52.037 0.217 0.000 0.777 168 A CB -0.199 18.928 19.000 0.212 0.000 1.013 168 A HN 0.471 nan 8.150 nan 0.000 0.493 169 V N 0.133 120.170 119.914 0.205 0.000 3.007 169 V HA 0.706 4.825 4.120 -0.001 0.000 0.311 169 V C -0.463 175.665 176.094 0.057 0.000 1.120 169 V CA -1.000 61.383 62.300 0.138 0.000 0.980 169 V CB 1.500 33.372 31.823 0.081 0.000 1.033 169 V HN 0.763 nan 8.190 nan 0.000 0.429 170 L N 2.571 123.766 121.223 -0.046 0.000 2.292 170 L HA 0.608 4.947 4.340 -0.001 0.000 0.284 170 L C -0.041 176.748 176.870 -0.135 0.000 1.065 170 L CA -0.019 54.686 54.840 -0.225 0.000 0.806 170 L CB 1.456 43.349 42.059 -0.277 0.000 1.175 170 L HN 0.866 nan 8.230 nan 0.000 0.431 171 Q N 2.565 122.276 119.800 -0.149 0.000 2.310 171 Q HA 0.407 4.746 4.340 -0.001 0.000 0.270 171 Q C -0.213 175.719 176.000 -0.113 0.000 1.025 171 Q CA -0.199 55.545 55.803 -0.097 0.000 0.772 171 Q CB 1.500 30.204 28.738 -0.057 0.000 1.253 171 Q HN 0.906 nan 8.270 nan 0.000 0.450 172 S N 2.105 117.747 115.700 -0.097 0.000 4.116 172 S HA -0.279 4.190 4.470 -0.001 0.000 0.623 172 S C 0.734 175.243 174.600 -0.151 0.000 1.933 172 S CA 0.785 58.922 58.200 -0.104 0.000 4.224 172 S CB -1.463 61.683 63.200 -0.090 0.000 0.208 172 S HN 0.954 nan 8.310 nan 0.000 0.527 173 G N 0.929 109.621 108.800 -0.180 0.000 3.774 173 G HA2 0.576 4.535 3.960 -0.001 0.000 0.287 173 G HA3 0.576 4.535 3.960 -0.001 0.000 0.287 173 G C -0.326 174.400 174.900 -0.288 0.000 1.030 173 G CA -0.171 44.782 45.100 -0.246 0.000 0.824 173 G HN 0.390 nan 8.290 nan 0.000 0.518 174 L N -0.113 120.952 121.223 -0.265 0.000 2.341 174 L HA 0.551 4.890 4.340 -0.001 0.000 0.267 174 L C -0.738 175.890 176.870 -0.403 0.000 1.009 174 L CA -1.462 53.234 54.840 -0.239 0.000 0.819 174 L CB 1.848 43.844 42.059 -0.104 0.000 1.323 174 L HN 0.023 nan 8.230 nan 0.000 0.425 175 Y N -0.047 120.030 120.300 -0.372 0.000 2.301 175 Y HA 0.450 4.999 4.550 -0.001 0.000 0.325 175 Y C 0.392 175.979 175.900 -0.521 0.000 1.203 175 Y CA -0.191 57.560 58.100 -0.581 0.000 1.255 175 Y CB 1.597 39.419 38.460 -1.062 0.000 1.232 175 Y HN 0.385 nan 8.280 nan 0.000 0.501 176 T N 4.293 118.832 114.554 -0.025 0.000 2.916 176 T HA 0.573 4.922 4.350 -0.001 0.000 0.298 176 T C -1.444 173.395 174.700 0.232 0.000 1.031 176 T CA -0.689 61.495 62.100 0.142 0.000 0.993 176 T CB 1.233 70.156 68.868 0.092 0.000 1.045 176 T HN 0.556 nan 8.240 nan 0.000 0.454 177 L N 2.467 123.875 121.223 0.308 0.000 2.371 177 L HA 0.915 5.254 4.340 -0.001 0.000 0.262 177 L C -0.692 176.310 176.870 0.220 0.000 1.006 177 L CA -0.405 54.596 54.840 0.268 0.000 0.818 177 L CB 2.045 44.277 42.059 0.289 0.000 1.354 177 L HN 0.816 nan 8.230 nan 0.000 0.415 178 S N 1.329 117.190 115.700 0.268 0.000 2.627 178 S HA 0.812 5.281 4.470 -0.001 0.000 0.283 178 S C -0.968 173.880 174.600 0.414 0.000 1.127 178 S CA -0.660 57.714 58.200 0.291 0.000 0.863 178 S CB 1.780 65.126 63.200 0.243 0.000 1.121 178 S HN 0.731 nan 8.310 nan 0.000 0.479 179 S N 0.485 116.406 115.700 0.369 0.000 2.541 179 S HA 0.794 5.263 4.470 -0.001 0.000 0.280 179 S C -0.898 173.940 174.600 0.397 0.000 1.112 179 S CA -0.362 58.057 58.200 0.364 0.000 0.925 179 S CB 1.407 64.814 63.200 0.344 0.000 1.067 179 S HN 1.488 nan 8.310 nan 0.000 0.479 180 S N 2.266 118.039 115.700 0.123 0.000 2.566 180 S HA 0.861 5.330 4.470 -0.001 0.000 0.298 180 S C -1.012 173.305 174.600 -0.471 0.000 1.083 180 S CA -0.706 57.423 58.200 -0.118 0.000 0.978 180 S CB 1.578 64.710 63.200 -0.114 0.000 1.073 180 S HN 1.038 nan 8.310 nan 0.000 0.491 181 V N 1.765 121.271 119.914 -0.679 0.000 2.760 181 V HA 0.731 4.851 4.120 -0.001 0.000 0.309 181 V C -1.111 174.649 176.094 -0.557 0.000 1.077 181 V CA -0.081 61.723 62.300 -0.826 0.000 0.910 181 V CB 2.223 33.130 31.823 -1.526 0.000 1.008 181 V HN 1.147 nan 8.190 nan 0.000 0.424 182 T N 6.116 120.438 114.554 -0.386 0.000 2.812 182 T HA 0.720 5.070 4.350 -0.001 0.000 0.282 182 T C -0.605 173.976 174.700 -0.198 0.000 0.990 182 T CA -0.320 61.629 62.100 -0.251 0.000 0.960 182 T CB 1.391 70.167 68.868 -0.155 0.000 0.948 182 T HN 1.135 nan 8.240 nan 0.000 0.438 183 V N 0.383 120.204 119.914 -0.155 0.000 3.078 183 V HA 0.864 4.984 4.120 -0.001 0.000 0.311 183 V C 0.266 176.344 176.094 -0.027 0.000 1.138 183 V CA -1.299 60.949 62.300 -0.087 0.000 1.007 183 V CB 1.437 33.215 31.823 -0.075 0.000 1.045 183 V HN 0.922 nan 8.190 nan 0.000 0.432 184 T N -0.587 113.966 114.554 -0.002 0.000 2.940 184 T HA 0.131 4.481 4.350 -0.001 0.000 0.309 184 T C 1.203 175.935 174.700 0.053 0.000 1.056 184 T CA 0.764 62.875 62.100 0.019 0.000 1.137 184 T CB 1.024 69.902 68.868 0.016 0.000 0.976 184 T HN 1.280 nan 8.240 nan 0.000 0.547 185 S N 1.664 117.399 115.700 0.057 0.000 2.469 185 S HA -0.113 4.356 4.470 -0.001 0.000 0.238 185 S C 2.023 176.672 174.600 0.081 0.000 0.998 185 S CA 1.076 59.330 58.200 0.091 0.000 0.957 185 S CB -0.819 62.424 63.200 0.071 0.000 0.764 185 S HN 0.959 nan 8.310 nan 0.000 0.514 186 S N -0.819 114.913 115.700 0.053 0.000 2.593 186 S HA 0.076 4.545 4.470 -0.001 0.000 0.217 186 S C 1.448 176.075 174.600 0.044 0.000 0.966 186 S CA 0.631 58.852 58.200 0.035 0.000 0.914 186 S CB -0.311 62.902 63.200 0.020 0.000 0.776 186 S HN 0.457 nan 8.310 nan 0.000 0.523 187 T N 0.299 114.900 114.554 0.078 0.000 2.894 187 T HA 0.142 4.491 4.350 -0.001 0.000 0.258 187 T C -0.177 174.621 174.700 0.163 0.000 1.043 187 T CA 0.565 62.724 62.100 0.098 0.000 1.141 187 T CB -0.105 68.820 68.868 0.094 0.000 0.873 187 T HN 0.683 nan 8.240 nan 0.000 0.449 188 W N 2.595 123.885 121.300 -0.017 0.000 2.883 188 W HA 0.448 5.107 4.660 -0.001 0.000 0.335 188 W C -2.448 174.066 176.519 -0.007 0.000 1.083 188 W CA -2.220 55.119 57.345 -0.011 0.000 1.233 188 W CB 1.715 31.162 29.460 -0.022 0.000 1.412 188 W HN -0.189 nan 8.180 nan 0.000 0.490 189 P HA -0.024 nan 4.420 nan 0.000 0.257 189 P C 1.227 178.222 177.300 -0.507 0.000 1.281 189 P CA 0.878 63.184 63.100 -1.324 0.000 0.826 189 P CB 0.221 31.040 31.700 -1.468 0.000 1.237 190 S N -0.994 114.558 115.700 -0.247 0.000 2.400 190 S HA -0.141 4.328 4.470 -0.001 0.000 0.232 190 S C 0.968 175.530 174.600 -0.064 0.000 1.025 190 S CA 0.675 58.800 58.200 -0.124 0.000 0.993 190 S CB -0.739 62.421 63.200 -0.067 0.000 0.808 190 S HN 0.267 nan 8.310 nan 0.000 0.478 191 Q N 0.886 120.679 119.800 -0.012 0.000 2.306 191 Q HA 0.562 4.901 4.340 -0.001 0.000 0.265 191 Q C -0.871 175.202 176.000 0.122 0.000 1.022 191 Q CA -0.541 55.293 55.803 0.052 0.000 0.853 191 Q CB 1.862 30.646 28.738 0.077 0.000 1.327 191 Q HN 0.270 nan 8.270 nan 0.000 0.449 192 S N 1.689 117.462 115.700 0.121 0.000 2.531 192 S HA 0.368 4.838 4.470 -0.001 0.000 0.279 192 S C -0.480 174.262 174.600 0.237 0.000 1.305 192 S CA -0.297 58.006 58.200 0.172 0.000 1.058 192 S CB 0.091 63.359 63.200 0.113 0.000 0.899 192 S HN 0.416 nan 8.310 nan 0.000 0.493 193 I N 4.246 125.012 120.570 0.328 0.000 2.447 193 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 193 I C -0.435 175.863 176.117 0.301 0.000 1.023 193 I CA -0.431 61.040 61.300 0.284 0.000 1.083 193 I CB 2.319 40.427 38.000 0.180 0.000 1.245 193 I HN 0.490 nan 8.210 nan 0.000 0.434 194 T N 4.515 119.238 114.554 0.281 0.000 2.848 194 T HA 0.303 4.652 4.350 -0.001 0.000 0.285 194 T C -0.427 174.307 174.700 0.056 0.000 0.995 194 T CA -0.486 61.714 62.100 0.166 0.000 0.970 194 T CB 1.281 70.203 68.868 0.089 0.000 0.976 194 T HN 0.727 nan 8.240 nan 0.000 0.441 195 c N 3.175 121.648 118.600 -0.212 0.000 2.330 195 c HA 0.716 5.286 4.570 -0.001 0.000 0.344 195 c C -0.078 173.774 174.090 -0.395 0.000 1.273 195 c CA -1.139 54.763 56.329 -0.710 0.000 1.879 195 c CB -1.262 40.486 42.510 -1.269 0.000 2.376 195 c HN 0.879 nan 8.230 nan 0.000 0.534 196 N N 2.353 120.824 118.700 -0.382 0.000 2.476 196 N HA 0.599 5.338 4.740 -0.001 0.000 0.257 196 N C -1.019 174.346 175.510 -0.242 0.000 0.970 196 N CA -0.439 52.473 53.050 -0.230 0.000 0.938 196 N CB 1.805 40.201 38.487 -0.153 0.000 1.144 196 N HN 0.648 nan 8.380 nan 0.000 0.500 197 V N 1.043 120.834 119.914 -0.204 0.000 2.555 197 V HA 0.865 4.984 4.120 -0.001 0.000 0.302 197 V C -0.330 175.678 176.094 -0.144 0.000 1.038 197 V CA -0.799 61.384 62.300 -0.195 0.000 0.887 197 V CB 1.523 33.218 31.823 -0.214 0.000 0.991 197 V HN 0.759 nan 8.190 nan 0.000 0.434 198 A N 2.700 125.440 122.820 -0.132 0.000 2.371 198 A HA 0.695 5.015 4.320 -0.001 0.000 0.311 198 A C -0.817 176.721 177.584 -0.076 0.000 1.068 198 A CA -0.495 51.485 52.037 -0.094 0.000 0.744 198 A CB 1.073 20.020 19.000 -0.088 0.000 1.239 198 A HN 0.979 nan 8.150 nan 0.000 0.435 199 H N 5.302 124.275 119.070 -0.163 0.000 2.645 199 H HA 0.284 4.839 4.556 -0.001 0.000 0.257 199 H C -2.143 173.125 175.328 -0.100 0.000 1.269 199 H CA -1.892 54.055 56.048 -0.169 0.000 1.409 199 H CB 1.634 31.287 29.762 -0.182 0.000 1.434 199 H HN 0.453 nan 8.280 nan 0.000 0.505 200 P HA -0.102 nan 4.420 nan 0.000 0.220 200 P C 1.356 178.478 177.300 -0.296 0.000 1.148 200 P CA 1.057 64.016 63.100 -0.235 0.000 0.803 200 P CB 0.224 31.821 31.700 -0.171 0.000 0.782 201 A N 0.885 123.396 122.820 -0.516 0.000 2.024 201 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 201 A C 2.159 179.620 177.584 -0.206 0.000 1.164 201 A CA 2.154 53.972 52.037 -0.366 0.000 0.643 201 A CB -1.223 17.548 19.000 -0.382 0.000 0.806 201 A HN 0.410 nan 8.150 nan 0.000 0.451 202 S N -2.349 113.232 115.700 -0.199 0.000 2.568 202 S HA 0.298 4.767 4.470 -0.001 0.000 0.232 202 S C 0.551 175.163 174.600 0.019 0.000 0.975 202 S CA 0.730 58.958 58.200 0.047 0.000 0.949 202 S CB -0.261 63.106 63.200 0.279 0.000 0.829 202 S HN 0.766 nan 8.310 nan 0.000 0.479 203 S N 0.725 116.399 115.700 -0.043 0.000 3.521 203 S HA -0.146 4.323 4.470 -0.001 0.000 0.328 203 S C 0.239 174.831 174.600 -0.013 0.000 1.165 203 S CA 1.130 59.310 58.200 -0.033 0.000 0.941 203 S CB -2.468 60.720 63.200 -0.020 0.000 0.951 203 S HN 0.773 nan 8.310 nan 0.000 0.539 204 T N 1.968 116.527 114.554 0.009 0.000 2.817 204 T HA 0.500 4.849 4.350 -0.001 0.000 0.293 204 T C 0.025 174.712 174.700 -0.020 0.000 0.964 204 T CA -0.173 61.935 62.100 0.013 0.000 1.085 204 T CB 1.313 70.211 68.868 0.051 0.000 0.921 204 T HN 0.334 nan 8.240 nan 0.000 0.502 205 K N 2.524 122.904 120.400 -0.033 0.000 2.507 205 K HA 0.620 4.940 4.320 -0.001 0.000 0.251 205 K C -1.776 174.790 176.600 -0.056 0.000 0.943 205 K CA -0.630 55.627 56.287 -0.051 0.000 0.794 205 K CB 1.386 33.859 32.500 -0.045 0.000 1.188 205 K HN 0.365 nan 8.250 nan 0.000 0.428 206 V N 3.523 123.390 119.914 -0.079 0.000 2.531 206 V HA 0.328 4.448 4.120 -0.001 0.000 0.301 206 V C -1.171 174.869 176.094 -0.091 0.000 1.034 206 V CA -0.910 61.342 62.300 -0.080 0.000 0.865 206 V CB 1.916 33.678 31.823 -0.102 0.000 0.995 206 V HN 0.780 nan 8.190 nan 0.000 0.424 207 D N 4.040 124.402 120.400 -0.064 0.000 2.441 207 D HA 0.334 4.973 4.640 -0.001 0.000 0.231 207 D C -0.341 175.936 176.300 -0.038 0.000 1.073 207 D CA -0.530 53.434 54.000 -0.061 0.000 0.850 207 D CB 2.123 42.901 40.800 -0.036 0.000 1.062 207 D HN 0.343 nan 8.370 nan 0.000 0.524 208 K N 2.363 122.731 120.400 -0.054 0.000 2.404 208 K HA 0.159 4.479 4.320 -0.001 0.000 0.257 208 K C -0.378 176.245 176.600 0.038 0.000 1.026 208 K CA -0.699 55.581 56.287 -0.012 0.000 0.951 208 K CB 0.687 33.166 32.500 -0.035 0.000 1.203 208 K HN 0.063 nan 8.250 nan 0.000 0.446 209 K N 5.286 125.732 120.400 0.076 0.000 2.368 209 K HA 0.151 4.470 4.320 -0.001 0.000 0.282 209 K C -0.311 176.398 176.600 0.181 0.000 1.035 209 K CA -0.458 55.911 56.287 0.136 0.000 0.973 209 K CB 0.469 33.044 32.500 0.124 0.000 0.957 209 K HN 0.530 nan 8.250 nan 0.000 0.474 210 I N 4.872 125.596 120.570 0.258 0.000 2.337 210 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 210 I C 0.288 176.680 176.117 0.458 0.000 1.046 210 I CA -0.083 61.391 61.300 0.290 0.000 1.324 210 I CB 0.878 38.987 38.000 0.182 0.000 1.409 210 I HN 0.632 nan 8.210 nan 0.000 0.494 211 E N 7.275 127.692 120.200 0.361 0.000 2.207 211 E HA 0.482 4.831 4.350 -0.001 0.000 0.270 211 E C -2.312 174.507 176.600 0.366 0.000 0.927 211 E CA -1.887 54.702 56.400 0.314 0.000 0.799 211 E CB 1.293 31.090 29.700 0.163 0.000 1.172 211 E HN 0.265 nan 8.360 nan 0.000 0.404 212 P HA 0.032 nan 4.420 nan 0.000 0.266 212 P C 0.039 177.414 177.300 0.125 0.000 1.193 212 P CA 0.288 63.493 63.100 0.175 0.000 0.770 212 P CB 0.614 32.290 31.700 -0.040 0.000 0.836 213 R N 0.000 120.573 120.500 0.122 0.000 2.786 213 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 213 R CA 0.000 56.148 56.100 0.080 0.000 0.921 213 R CB 0.000 30.343 30.300 0.073 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535