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 1ru9_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLQXSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP T 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.361 176.300 0.102 0.000 0.893 1 R CA 0.000 56.165 56.100 0.109 0.000 0.921 1 R CB 0.000 30.355 30.300 0.092 0.000 0.687 2 V N 1.916 121.887 119.914 0.095 0.000 2.572 2 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 2 V C -0.746 175.335 176.094 -0.023 0.000 1.039 2 V CA 0.731 63.033 62.300 0.004 0.000 1.055 2 V CB 1.038 32.722 31.823 -0.231 0.000 0.969 2 V HN 0.481 nan 8.190 nan 0.000 0.482 3 Q N 5.272 125.061 119.800 -0.019 0.000 2.337 3 Q HA 0.559 4.899 4.340 -0.000 0.000 0.270 3 Q C -1.647 174.337 176.000 -0.026 0.000 1.043 3 Q CA -0.737 55.061 55.803 -0.009 0.000 0.794 3 Q CB 2.292 31.037 28.738 0.011 0.000 1.281 3 Q HN 0.653 nan 8.270 nan 0.000 0.446 4 L N 1.829 123.040 121.223 -0.020 0.000 2.330 4 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 4 L C -0.235 176.621 176.870 -0.023 0.000 1.013 4 L CA -0.143 54.673 54.840 -0.040 0.000 0.816 4 L CB 1.795 43.822 42.059 -0.053 0.000 1.287 4 L HN 0.621 nan 8.230 nan 0.000 0.435 8 G N 0.690 109.466 108.800 -0.039 0.000 2.345 8 G HA2 0.468 4.428 3.960 -0.000 0.000 0.310 8 G HA3 0.468 4.428 3.960 -0.000 0.000 0.310 8 G C -3.558 171.291 174.900 -0.085 0.000 1.476 8 G CA -0.709 44.352 45.100 -0.065 0.000 0.978 8 G HN 0.775 nan 8.290 nan 0.000 0.656 9 P HA 0.306 nan 4.420 nan 0.000 0.262 9 P C 1.080 178.315 177.300 -0.108 0.000 1.182 9 P CA 0.776 63.821 63.100 -0.092 0.000 0.761 9 P CB 0.966 32.615 31.700 -0.086 0.000 0.795 10 G N 1.853 110.595 108.800 -0.096 0.000 2.838 10 G HA2 0.144 4.104 3.960 -0.000 0.000 0.210 10 G HA3 0.144 4.104 3.960 -0.000 0.000 0.210 10 G C -0.146 174.702 174.900 -0.086 0.000 1.153 10 G CA 0.273 45.315 45.100 -0.097 0.000 0.778 10 G HN 0.426 nan 8.290 nan 0.000 0.539 11 L N 1.038 122.220 121.223 -0.069 0.000 2.365 11 L HA 0.770 5.110 4.340 -0.000 0.000 0.273 11 L C -1.091 175.767 176.870 -0.020 0.000 1.000 11 L CA -1.155 53.666 54.840 -0.030 0.000 0.819 11 L CB 2.422 44.475 42.059 -0.010 0.000 1.284 11 L HN -0.143 nan 8.230 nan 0.000 0.418 12 V N 4.105 124.019 119.914 0.001 0.000 2.841 12 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 12 V C -0.543 175.563 176.094 0.019 0.000 1.090 12 V CA -1.088 61.205 62.300 -0.011 0.000 0.930 12 V CB 2.121 33.914 31.823 -0.049 0.000 1.014 12 V HN 0.597 nan 8.190 nan 0.000 0.425 13 K N 3.065 123.472 120.400 0.011 0.000 2.270 13 K HA 0.410 4.730 4.320 -0.000 0.000 0.276 13 K C -2.586 174.021 176.600 0.012 0.000 1.023 13 K CA -1.925 54.374 56.287 0.019 0.000 0.955 13 K CB 0.913 33.419 32.500 0.010 0.000 0.975 13 K HN 0.326 nan 8.250 nan 0.000 0.471 14 P HA -0.108 nan 4.420 nan 0.000 0.267 14 P C 0.281 177.582 177.300 0.002 0.000 1.201 14 P CA 0.762 63.870 63.100 0.014 0.000 0.775 14 P CB 0.443 32.153 31.700 0.017 0.000 0.854 15 S N -1.272 114.427 115.700 -0.001 0.000 2.981 15 S HA -0.230 4.240 4.470 -0.000 0.000 0.274 15 S C 0.637 175.226 174.600 -0.018 0.000 1.297 15 S CA 1.065 59.260 58.200 -0.009 0.000 1.266 15 S CB -1.806 61.390 63.200 -0.007 0.000 1.542 15 S HN 0.468 nan 8.310 nan 0.000 0.674 16 Q N 0.940 120.727 119.800 -0.022 0.000 2.514 16 Q HA 0.784 5.124 4.340 -0.000 0.000 0.169 16 Q C 0.107 176.077 176.000 -0.049 0.000 1.027 16 Q CA -0.337 55.446 55.803 -0.034 0.000 0.988 16 Q CB 0.524 29.244 28.738 -0.031 0.000 2.123 16 Q HN 0.442 nan 8.270 nan 0.000 0.480 17 S N 0.036 115.696 115.700 -0.066 0.000 2.536 17 S HA 0.586 5.056 4.470 -0.000 0.000 0.298 17 S C -0.837 173.690 174.600 -0.121 0.000 1.083 17 S CA -0.691 57.453 58.200 -0.092 0.000 0.995 17 S CB 1.188 64.331 63.200 -0.095 0.000 1.058 17 S HN 0.419 nan 8.310 nan 0.000 0.488 18 L N 2.205 123.328 121.223 -0.166 0.000 2.307 18 L HA 0.748 5.088 4.340 -0.000 0.000 0.282 18 L C -0.529 176.185 176.870 -0.260 0.000 1.051 18 L CA -0.022 54.674 54.840 -0.240 0.000 0.804 18 L CB 1.487 43.346 42.059 -0.333 0.000 1.197 18 L HN 0.603 nan 8.230 nan 0.000 0.431 19 S N 5.530 121.080 115.700 -0.251 0.000 2.789 19 S HA 0.586 5.056 4.470 -0.000 0.000 0.286 19 S C -0.829 173.641 174.600 -0.217 0.000 1.153 19 S CA -0.602 57.465 58.200 -0.221 0.000 1.084 19 S CB 0.544 63.653 63.200 -0.152 0.000 1.036 19 S HN 0.578 nan 8.310 nan 0.000 0.484 20 L N 2.920 123.963 121.223 -0.301 0.000 2.330 20 L HA 0.699 5.039 4.340 -0.000 0.000 0.271 20 L C 0.019 176.873 176.870 -0.027 0.000 1.013 20 L CA -0.753 53.941 54.840 -0.243 0.000 0.816 20 L CB 2.387 44.160 42.059 -0.477 0.000 1.287 20 L HN 0.418 nan 8.230 nan 0.000 0.435 21 T N 0.155 114.766 114.554 0.096 0.000 2.863 21 T HA 0.345 4.695 4.350 -0.000 0.000 0.285 21 T C -1.286 173.396 174.700 -0.030 0.000 1.009 21 T CA -0.365 61.787 62.100 0.088 0.000 0.989 21 T CB 1.783 70.742 68.868 0.152 0.000 1.004 21 T HN 0.614 nan 8.240 nan 0.000 0.455 22 c N 3.530 121.898 118.600 -0.386 0.000 2.346 22 c HA 0.668 5.238 4.570 -0.000 0.000 0.326 22 c C 0.078 173.862 174.090 -0.510 0.000 1.224 22 c CA -0.299 55.674 56.329 -0.594 0.000 1.408 22 c CB -0.590 41.055 42.510 -1.442 0.000 2.089 22 c HN 0.938 nan 8.230 nan 0.000 0.456 23 T N 5.345 119.745 114.554 -0.258 0.000 2.767 23 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 23 T C -0.198 174.446 174.700 -0.094 0.000 0.963 23 T CA -0.263 61.748 62.100 -0.147 0.000 1.019 23 T CB 1.199 70.021 68.868 -0.076 0.000 0.923 23 T HN 0.550 nan 8.240 nan 0.000 0.468 24 V N 4.420 124.310 119.914 -0.040 0.000 2.435 24 V HA 0.648 4.768 4.120 -0.000 0.000 0.290 24 V C 0.514 176.611 176.094 0.005 0.000 1.030 24 V CA -0.764 61.530 62.300 -0.011 0.000 0.881 24 V CB 1.607 33.442 31.823 0.020 0.000 0.983 24 V HN 1.112 nan 8.190 nan 0.000 0.445 25 T N 0.303 114.861 114.554 0.005 0.000 2.893 25 T HA 0.685 5.035 4.350 -0.000 0.000 0.291 25 T C 0.651 175.377 174.700 0.044 0.000 1.028 25 T CA 0.019 62.132 62.100 0.022 0.000 0.995 25 T CB 1.712 70.588 68.868 0.013 0.000 1.051 25 T HN 1.732 nan 8.240 nan 0.000 0.470 26 G N 0.265 109.098 108.800 0.055 0.000 2.132 26 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.234 26 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.234 26 G C -0.301 174.695 174.900 0.160 0.000 0.989 26 G CA 0.321 45.469 45.100 0.079 0.000 0.676 26 G HN 1.265 nan 8.290 nan 0.000 0.522 27 Y N -0.581 119.713 120.300 -0.011 0.000 2.527 27 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 27 Y C -0.181 175.720 175.900 0.002 0.000 1.216 27 Y CA -0.431 57.672 58.100 0.005 0.000 1.152 27 Y CB 0.915 39.366 38.460 -0.015 0.000 1.342 27 Y HN 0.640 nan 8.280 nan 0.000 0.465 28 S N 4.662 120.459 115.700 0.163 0.000 2.545 28 S HA 0.298 4.768 4.470 -0.000 0.000 0.275 28 S C 1.253 176.006 174.600 0.255 0.000 1.299 28 S CA -0.154 58.138 58.200 0.154 0.000 1.048 28 S CB 0.162 63.398 63.200 0.060 0.000 0.938 28 S HN 0.694 nan 8.310 nan 0.000 0.496 29 I N 2.587 123.253 120.570 0.159 0.000 3.176 29 I HA 0.062 4.232 4.170 -0.000 0.000 0.275 29 I C 1.453 177.669 176.117 0.165 0.000 1.298 29 I CA 0.949 62.327 61.300 0.130 0.000 1.445 29 I CB -0.869 37.182 38.000 0.084 0.000 1.075 29 I HN 0.700 nan 8.210 nan 0.000 0.482 30 T N -2.456 112.202 114.554 0.174 0.000 3.235 30 T HA 0.313 4.663 4.350 -0.000 0.000 0.251 30 T C 0.456 175.302 174.700 0.243 0.000 1.060 30 T CA -0.386 61.830 62.100 0.193 0.000 0.949 30 T CB -0.285 68.662 68.868 0.132 0.000 1.020 30 T HN 0.223 nan 8.240 nan 0.000 0.564 31 S N 1.233 117.087 115.700 0.257 0.000 2.538 31 S HA 0.447 4.917 4.470 -0.000 0.000 0.288 31 S C -0.015 174.649 174.600 0.106 0.000 1.108 31 S CA -0.697 57.593 58.200 0.150 0.000 0.971 31 S CB 1.622 64.942 63.200 0.202 0.000 1.041 31 S HN 0.395 nan 8.310 nan 0.000 0.483 32 D N 0.593 120.729 120.400 -0.439 0.000 3.786 32 D HA -0.240 4.400 4.640 -0.000 0.000 0.217 32 D C 0.303 176.441 176.300 -0.270 0.000 1.718 32 D CA 2.156 55.857 54.000 -0.500 0.000 2.037 32 D CB -0.950 39.671 40.800 -0.298 0.000 1.255 32 D HN 0.479 nan 8.370 nan 0.000 0.598 33 F N 1.125 121.034 119.950 -0.068 0.000 2.373 33 F HA 0.516 5.043 4.527 -0.000 0.000 0.302 33 F C 1.295 177.164 175.800 0.115 0.000 1.247 33 F CA 0.225 58.220 58.000 -0.009 0.000 1.169 33 F CB 0.515 39.416 39.000 -0.166 0.000 1.309 33 F HN 0.096 nan 8.300 nan 0.000 0.537 34 A N 0.116 123.104 122.820 0.280 0.000 2.686 34 A HA 0.807 5.127 4.320 -0.000 0.000 0.263 34 A C -1.135 176.419 177.584 -0.050 0.000 1.264 34 A CA -0.655 51.438 52.037 0.094 0.000 0.799 34 A CB 1.570 20.606 19.000 0.061 0.000 1.363 34 A HN 0.738 nan 8.150 nan 0.000 0.507 35 N N -2.335 116.244 118.700 -0.203 0.000 3.521 35 N HA 0.172 4.912 4.740 -0.000 0.000 0.228 35 N C -2.308 173.098 175.510 -0.174 0.000 1.328 35 N CA -0.230 52.831 53.050 0.018 0.000 0.907 35 N CB 0.862 39.440 38.487 0.153 0.000 1.487 35 N HN 0.645 nan 8.380 nan 0.000 0.503 36 W N 1.679 123.043 121.300 0.106 0.000 2.538 36 W HA 0.690 5.350 4.660 -0.000 0.000 0.322 36 W C -0.275 176.212 176.519 -0.053 0.000 1.028 36 W CA -0.417 56.961 57.345 0.054 0.000 1.228 36 W CB 1.206 30.701 29.460 0.058 0.000 1.356 36 W HN 0.211 nan 8.180 nan 0.000 0.452 37 I N 4.229 124.928 120.570 0.216 0.000 2.647 37 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 37 I C -0.330 175.866 176.117 0.131 0.000 1.078 37 I CA -1.432 59.946 61.300 0.130 0.000 1.048 37 I CB 2.255 40.291 38.000 0.059 0.000 1.239 37 I HN 0.409 nan 8.210 nan 0.000 0.421 38 R N 4.349 124.802 120.500 -0.078 0.000 2.750 38 R HA 0.642 4.982 4.340 -0.000 0.000 0.281 38 R C -1.278 174.817 176.300 -0.342 0.000 0.972 38 R CA -0.917 54.946 56.100 -0.395 0.000 0.912 38 R CB 2.239 31.903 30.300 -1.059 0.000 1.187 38 R HN 0.592 nan 8.270 nan 0.000 0.464 39 Q N 2.691 122.311 119.800 -0.300 0.000 2.333 39 Q HA 0.332 4.672 4.340 -0.000 0.000 0.268 39 Q C -1.526 174.313 176.000 -0.268 0.000 1.007 39 Q CA -0.761 54.956 55.803 -0.144 0.000 0.810 39 Q CB 1.118 29.958 28.738 0.170 0.000 1.264 39 Q HN 0.543 nan 8.270 nan 0.000 0.452 40 F N 4.290 124.262 119.950 0.038 0.000 2.371 40 F HA 0.299 4.826 4.527 -0.000 0.000 0.329 40 F C -1.253 174.578 175.800 0.052 0.000 1.107 40 F CA -2.013 56.006 58.000 0.032 0.000 1.137 40 F CB 0.413 39.433 39.000 0.033 0.000 1.214 40 F HN 0.615 nan 8.300 nan 0.000 0.536 41 P HA -0.227 nan 4.420 nan 0.000 0.219 41 P C 1.510 178.898 177.300 0.146 0.000 1.153 41 P CA 2.170 65.372 63.100 0.171 0.000 0.865 41 P CB 0.023 31.821 31.700 0.163 0.000 0.788 42 G N -2.129 106.767 108.800 0.161 0.000 2.572 42 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 42 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 42 G C 0.485 175.456 174.900 0.118 0.000 1.133 42 G CA 0.390 45.562 45.100 0.121 0.000 0.791 42 G HN 0.163 nan 8.290 nan 0.000 0.538 43 N N -1.290 117.497 118.700 0.145 0.000 3.049 43 N HA -0.114 4.625 4.740 -0.000 0.000 0.243 43 N C 0.100 175.691 175.510 0.135 0.000 1.053 43 N CA 0.950 54.074 53.050 0.123 0.000 0.869 43 N CB -1.255 37.285 38.487 0.087 0.000 1.114 43 N HN 0.658 nan 8.380 nan 0.000 0.547 44 K N 1.399 121.914 120.400 0.192 0.000 2.205 44 K HA 0.453 4.773 4.320 -0.000 0.000 0.279 44 K C -0.213 176.521 176.600 0.224 0.000 1.027 44 K CA -0.348 56.062 56.287 0.206 0.000 0.932 44 K CB 0.706 33.344 32.500 0.231 0.000 1.032 44 K HN 0.117 nan 8.250 nan 0.000 0.466 45 L N 3.311 124.643 121.223 0.182 0.000 2.325 45 L HA 0.385 4.724 4.340 -0.000 0.000 0.279 45 L C -0.142 176.849 176.870 0.202 0.000 1.054 45 L CA -0.464 54.479 54.840 0.172 0.000 0.804 45 L CB 1.461 43.633 42.059 0.189 0.000 1.200 45 L HN 0.773 nan 8.230 nan 0.000 0.436 46 E N 2.443 122.743 120.200 0.166 0.000 2.241 46 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 46 E C -1.648 175.078 176.600 0.209 0.000 0.882 46 E CA -0.798 55.732 56.400 0.217 0.000 0.769 46 E CB 1.394 31.258 29.700 0.274 0.000 1.185 46 E HN 0.505 nan 8.360 nan 0.000 0.415 47 W N 7.165 128.531 121.300 0.110 0.000 2.303 47 W HA 0.170 4.830 4.660 -0.000 0.000 0.318 47 W C 0.157 176.752 176.519 0.127 0.000 1.362 47 W CA -0.024 57.386 57.345 0.107 0.000 1.234 47 W CB 0.696 30.215 29.460 0.099 0.000 1.248 47 W HN 0.728 nan 8.180 nan 0.000 0.546 48 M N 4.704 123.943 119.600 -0.603 0.000 2.412 48 M HA 0.302 4.781 4.480 -0.000 0.000 0.263 48 M C 1.158 176.826 176.300 -1.053 0.000 1.122 48 M CA 1.443 56.408 55.300 -0.558 0.000 1.179 48 M CB -0.130 32.378 32.600 -0.153 0.000 1.335 48 M HN 0.624 nan 8.290 nan 0.000 0.465 49 G N -0.921 107.102 108.800 -1.295 0.000 2.333 49 G HA2 0.357 4.317 3.960 -0.000 0.000 0.288 49 G HA3 0.357 4.317 3.960 -0.000 0.000 0.288 49 G C -2.278 172.644 174.900 0.038 0.000 1.286 49 G CA -0.556 44.004 45.100 -0.900 0.000 0.865 49 G HN 0.293 nan 8.290 nan 0.000 0.506 50 Y N -1.757 118.685 120.300 0.235 0.000 2.725 50 Y HA 0.850 5.400 4.550 -0.000 0.000 0.333 50 Y C -1.594 174.399 175.900 0.155 0.000 1.242 50 Y CA -1.996 56.242 58.100 0.230 0.000 1.059 50 Y CB 1.337 40.005 38.460 0.347 0.000 1.306 50 Y HN 1.017 nan 8.280 nan 0.000 0.454 51 I N 3.872 124.710 120.570 0.448 0.000 2.534 51 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 51 I C -1.415 174.802 176.117 0.167 0.000 1.094 51 I CA -0.621 60.850 61.300 0.285 0.000 1.055 51 I CB 1.043 39.136 38.000 0.156 0.000 1.225 51 I HN 0.948 nan 8.210 nan 0.000 0.435 52 N N 5.607 124.397 118.700 0.150 0.000 2.374 52 N HA 0.060 4.800 4.740 -0.000 0.000 0.284 52 N C 0.792 176.229 175.510 -0.121 0.000 1.280 52 N CA 0.235 53.230 53.050 -0.092 0.000 0.963 52 N CB -0.019 38.161 38.487 -0.513 0.000 1.141 52 N HN 0.630 nan 8.380 nan 0.000 0.565 53 Y N -2.544 117.668 120.300 -0.147 0.000 2.403 53 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 53 Y C 1.578 177.438 175.900 -0.067 0.000 1.143 53 Y CA 1.056 59.111 58.100 -0.075 0.000 1.257 53 Y CB -0.928 37.502 38.460 -0.049 0.000 0.984 53 Y HN 0.462 nan 8.280 nan 0.000 0.550 54 S N -1.148 114.193 115.700 -0.598 0.000 2.577 54 S HA 0.500 4.970 4.470 -0.000 0.000 0.219 54 S C 1.589 176.103 174.600 -0.143 0.000 0.962 54 S CA 0.007 57.992 58.200 -0.358 0.000 0.921 54 S CB -0.067 62.794 63.200 -0.565 0.000 0.789 54 S HN 1.018 nan 8.310 nan 0.000 0.497 55 G N 0.874 109.629 108.800 -0.075 0.000 2.175 55 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 55 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 55 G C -0.165 174.796 174.900 0.101 0.000 0.982 55 G CA -0.102 45.017 45.100 0.032 0.000 0.641 55 G HN 0.572 nan 8.290 nan 0.000 0.527 56 F N 3.549 123.438 119.950 -0.101 0.000 2.495 56 F HA 0.546 5.073 4.527 -0.000 0.000 0.365 56 F C 1.096 176.969 175.800 0.121 0.000 1.090 56 F CA 0.604 58.593 58.000 -0.019 0.000 1.235 56 F CB 0.900 39.832 39.000 -0.113 0.000 1.119 56 F HN 0.350 nan 8.300 nan 0.000 0.562 57 T N 1.797 116.141 114.554 -0.352 0.000 2.927 57 T HA 0.732 5.082 4.350 -0.000 0.000 0.286 57 T C -0.590 173.738 174.700 -0.620 0.000 1.040 57 T CA -0.785 61.135 62.100 -0.299 0.000 1.010 57 T CB 1.583 70.384 68.868 -0.112 0.000 1.177 57 T HN 0.755 nan 8.240 nan 0.000 0.546 58 S N 0.641 115.991 115.700 -0.583 0.000 2.583 58 S HA 0.407 4.877 4.470 -0.000 0.000 0.294 58 S C -1.607 172.812 174.600 -0.301 0.000 1.121 58 S CA -0.879 57.014 58.200 -0.513 0.000 0.910 58 S CB 0.485 63.278 63.200 -0.679 0.000 1.102 58 S HN 1.263 nan 8.310 nan 0.000 0.451 59 H N 2.479 121.430 119.070 -0.199 0.000 2.865 59 H HA 0.557 5.113 4.556 -0.000 0.000 0.372 59 H C -0.689 174.532 175.328 -0.179 0.000 1.173 59 H CA -0.897 54.948 56.048 -0.338 0.000 1.147 59 H CB 1.026 30.638 29.762 -0.250 0.000 1.805 59 H HN 0.537 nan 8.280 nan 0.000 0.553 60 N N 1.423 119.989 118.700 -0.224 0.000 2.483 60 N HA 0.042 4.782 4.740 -0.000 0.000 0.264 60 N C -1.792 173.779 175.510 0.101 0.000 1.197 60 N CA -1.584 51.497 53.050 0.052 0.000 0.927 60 N CB 1.001 39.510 38.487 0.037 0.000 1.065 60 N HN 0.414 nan 8.380 nan 0.000 0.461 61 P HA -0.106 nan 4.420 nan 0.000 0.222 61 P C 1.142 178.498 177.300 0.094 0.000 1.147 61 P CA 1.057 64.203 63.100 0.076 0.000 0.790 61 P CB 0.123 31.856 31.700 0.054 0.000 0.780 62 S N -1.033 114.726 115.700 0.099 0.000 2.469 62 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 62 S C 1.487 176.134 174.600 0.078 0.000 0.998 62 S CA 0.960 59.211 58.200 0.085 0.000 0.957 62 S CB -1.242 62.017 63.200 0.099 0.000 0.764 62 S HN 0.154 nan 8.310 nan 0.000 0.514 63 L N 0.367 121.643 121.223 0.088 0.000 2.640 63 L HA 0.340 4.680 4.340 -0.000 0.000 0.230 63 L C 0.764 177.661 176.870 0.045 0.000 1.123 63 L CA -0.446 54.428 54.840 0.056 0.000 0.900 63 L CB -0.288 41.787 42.059 0.026 0.000 1.146 63 L HN 0.189 nan 8.230 nan 0.000 0.484 64 K N 1.957 122.415 120.400 0.096 0.000 2.378 64 K HA -0.276 4.044 4.320 -0.000 0.000 0.250 64 K C 1.225 177.844 176.600 0.032 0.000 1.125 64 K CA 1.016 57.364 56.287 0.102 0.000 1.192 64 K CB 0.102 32.650 32.500 0.080 0.000 0.751 64 K HN 0.442 nan 8.250 nan 0.000 0.502 65 S N 2.129 117.830 115.700 0.003 0.000 2.361 65 S HA -0.285 4.185 4.470 -0.000 0.000 0.247 65 S C 0.852 175.396 174.600 -0.094 0.000 1.218 65 S CA 1.275 59.447 58.200 -0.046 0.000 1.502 65 S CB -1.275 61.919 63.200 -0.010 0.000 1.893 65 S HN 0.864 nan 8.310 nan 0.000 0.610 66 R N 0.598 121.039 120.500 -0.098 0.000 2.276 66 R HA 0.509 4.849 4.340 -0.000 0.000 0.196 66 R C 1.002 177.211 176.300 -0.152 0.000 0.961 66 R CA 0.905 56.945 56.100 -0.099 0.000 1.024 66 R CB 0.181 30.447 30.300 -0.056 0.000 0.940 66 R HN 0.721 nan 8.270 nan 0.000 0.480 67 I N 0.215 120.635 120.570 -0.249 0.000 2.493 67 I HA 0.220 4.389 4.170 -0.000 0.000 0.298 67 I C -1.001 174.923 176.117 -0.322 0.000 0.998 67 I CA -0.516 60.612 61.300 -0.288 0.000 1.137 67 I CB 1.957 39.773 38.000 -0.308 0.000 1.310 67 I HN -0.163 nan 8.210 nan 0.000 0.445 68 S N 7.726 123.300 115.700 -0.210 0.000 2.672 68 S HA 0.614 5.084 4.470 -0.000 0.000 0.291 68 S C -1.040 173.527 174.600 -0.054 0.000 1.145 68 S CA -0.620 57.501 58.200 -0.132 0.000 1.013 68 S CB 0.910 64.048 63.200 -0.103 0.000 1.017 68 S HN 0.495 nan 8.310 nan 0.000 0.487 69 I N 4.882 125.471 120.570 0.031 0.000 2.389 69 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 69 I C 0.397 176.649 176.117 0.226 0.000 0.999 69 I CA -0.420 60.991 61.300 0.185 0.000 1.129 69 I CB 2.008 40.165 38.000 0.261 0.000 1.288 69 I HN 0.754 nan 8.210 nan 0.000 0.444 70 T N 3.272 118.027 114.554 0.335 0.000 2.773 70 T HA 0.838 5.188 4.350 -0.000 0.000 0.278 70 T C -0.475 174.529 174.700 0.507 0.000 1.011 70 T CA -0.983 61.323 62.100 0.343 0.000 1.014 70 T CB 2.383 71.406 68.868 0.259 0.000 1.293 70 T HN 0.765 nan 8.240 nan 0.000 0.554 71 R N -0.654 120.117 120.500 0.453 0.000 2.781 71 R HA 0.717 5.057 4.340 -0.000 0.000 0.269 71 R C -2.117 174.452 176.300 0.449 0.000 1.025 71 R CA -0.899 55.462 56.100 0.435 0.000 0.914 71 R CB 1.454 31.907 30.300 0.255 0.000 1.236 71 R HN 0.602 nan 8.270 nan 0.000 0.465 72 D N 1.128 121.776 120.400 0.414 0.000 2.330 72 D HA 0.084 4.724 4.640 -0.000 0.000 0.249 72 D C 0.549 176.967 176.300 0.197 0.000 1.306 72 D CA -0.244 53.946 54.000 0.317 0.000 0.956 72 D CB 1.864 42.925 40.800 0.434 0.000 1.261 72 D HN 0.714 nan 8.370 nan 0.000 0.544 73 T N -0.238 114.403 114.554 0.146 0.000 2.788 73 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 73 T C 1.903 176.658 174.700 0.093 0.000 1.044 73 T CA 1.747 63.913 62.100 0.110 0.000 1.139 73 T CB -0.193 68.730 68.868 0.092 0.000 0.867 73 T HN 0.246 nan 8.240 nan 0.000 0.454 74 S N 1.791 117.545 115.700 0.090 0.000 2.419 74 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 74 S C 1.851 176.496 174.600 0.074 0.000 1.019 74 S CA 0.912 59.155 58.200 0.072 0.000 0.982 74 S CB -0.469 62.769 63.200 0.064 0.000 0.789 74 S HN 0.729 nan 8.310 nan 0.000 0.490 75 K N 0.278 120.736 120.400 0.096 0.000 2.355 75 K HA 0.255 4.574 4.320 -0.000 0.000 0.198 75 K C 0.163 176.805 176.600 0.070 0.000 1.039 75 K CA 0.193 56.533 56.287 0.089 0.000 1.075 75 K CB 0.020 32.598 32.500 0.130 0.000 0.870 75 K HN 0.375 nan 8.250 nan 0.000 0.540 76 N N 2.621 121.367 118.700 0.076 0.000 2.738 76 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 76 N C -1.507 174.025 175.510 0.037 0.000 1.047 76 N CA 0.766 53.856 53.050 0.066 0.000 0.707 76 N CB -0.671 37.849 38.487 0.055 0.000 0.937 76 N HN 0.312 nan 8.380 nan 0.000 0.545 77 Q N -0.026 119.776 119.800 0.003 0.000 2.421 77 Q HA 0.624 4.964 4.340 -0.000 0.000 0.280 77 Q C -0.712 175.102 176.000 -0.310 0.000 1.085 77 Q CA -0.973 54.704 55.803 -0.210 0.000 0.807 77 Q CB 1.525 30.058 28.738 -0.343 0.000 1.405 77 Q HN 0.290 nan 8.270 nan 0.000 0.419 78 F N -0.978 118.616 119.950 -0.593 0.000 2.579 78 F HA 0.852 5.379 4.527 -0.000 0.000 0.324 78 F C -1.299 174.192 175.800 -0.514 0.000 1.058 78 F CA -1.196 56.548 58.000 -0.426 0.000 0.944 78 F CB 0.985 39.929 39.000 -0.092 0.000 1.245 78 F HN 0.362 nan 8.300 nan 0.000 0.477 79 F N 1.474 121.691 119.950 0.445 0.000 2.611 79 F HA 0.743 5.270 4.527 -0.000 0.000 0.324 79 F C -1.011 174.901 175.800 0.187 0.000 1.061 79 F CA -1.202 56.962 58.000 0.274 0.000 0.954 79 F CB 2.038 41.088 39.000 0.085 0.000 1.301 79 F HN 0.598 nan 8.300 nan 0.000 0.482 80 L N 1.974 123.070 121.223 -0.211 0.000 2.385 80 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 80 L C -1.156 175.456 176.870 -0.429 0.000 0.990 80 L CA -0.260 54.149 54.840 -0.719 0.000 0.821 80 L CB 1.855 42.696 42.059 -2.029 0.000 1.279 80 L HN 0.736 nan 8.230 nan 0.000 0.412 81 Q N 4.309 123.930 119.800 -0.298 0.000 2.372 81 Q HA 0.872 5.212 4.340 -0.000 0.000 0.273 81 Q C -1.851 174.020 176.000 -0.215 0.000 1.078 81 Q CA -0.653 55.011 55.803 -0.230 0.000 0.806 81 Q CB 2.629 31.275 28.738 -0.153 0.000 1.332 81 Q HN 0.895 nan 8.270 nan 0.000 0.435 82 V N -1.179 118.729 119.914 -0.011 0.000 3.121 82 V HA 0.717 4.837 4.120 -0.000 0.000 0.263 82 V C -1.177 174.930 176.094 0.022 0.000 1.795 82 V CA -0.193 62.114 62.300 0.010 0.000 0.979 82 V CB 1.105 32.929 31.823 0.001 0.000 1.335 82 V HN 0.985 nan 8.190 nan 0.000 0.462 83 T N -2.239 112.340 114.554 0.042 0.000 2.812 83 T HA 0.591 4.941 4.350 -0.000 0.000 0.294 83 T C 1.097 175.836 174.700 0.065 0.000 1.159 83 T CA 0.175 62.300 62.100 0.042 0.000 1.008 83 T CB 1.335 70.222 68.868 0.031 0.000 1.289 83 T HN 2.256 nan 8.240 nan 0.000 0.514 84 T N -1.320 113.270 114.554 0.061 0.000 2.946 84 T HA -0.084 4.265 4.350 -0.000 0.000 0.271 84 T C 1.222 175.980 174.700 0.096 0.000 1.104 84 T CA 1.122 63.271 62.100 0.082 0.000 1.114 84 T CB -0.545 68.362 68.868 0.066 0.000 0.867 84 T HN 0.609 nan 8.240 nan 0.000 0.513 85 E N 1.433 121.676 120.200 0.072 0.000 2.418 85 E HA -0.016 4.334 4.350 -0.000 0.000 0.197 85 E C 1.228 177.928 176.600 0.166 0.000 1.026 85 E CA 0.477 56.909 56.400 0.054 0.000 0.862 85 E CB -0.222 29.472 29.700 -0.010 0.000 0.799 85 E HN 0.650 nan 8.360 nan 0.000 0.518 86 D N 0.310 120.836 120.400 0.210 0.000 2.339 86 D HA -0.000 4.640 4.640 -0.000 0.000 0.217 86 D C -0.118 176.403 176.300 0.367 0.000 1.050 86 D CA 0.223 54.418 54.000 0.324 0.000 0.856 86 D CB 0.286 41.215 40.800 0.215 0.000 0.922 86 D HN -0.057 nan 8.370 nan 0.000 0.518 87 T N 1.557 116.289 114.554 0.296 0.000 2.784 87 T HA 0.452 4.801 4.350 -0.000 0.000 0.291 87 T C 0.205 175.082 174.700 0.295 0.000 0.942 87 T CA 0.013 62.272 62.100 0.266 0.000 1.161 87 T CB 0.860 69.851 68.868 0.205 0.000 0.885 87 T HN 0.130 nan 8.240 nan 0.000 0.534 88 A N 3.366 126.326 122.820 0.233 0.000 2.483 88 A HA 0.658 4.978 4.320 -0.000 0.000 0.294 88 A C -0.424 177.153 177.584 -0.011 0.000 1.077 88 A CA -1.002 51.039 52.037 0.007 0.000 0.633 88 A CB 0.781 19.523 19.000 -0.431 0.000 1.318 88 A HN 0.504 nan 8.150 nan 0.000 0.455 89 T N 1.463 115.917 114.554 -0.167 0.000 2.743 89 T HA 0.557 4.907 4.350 -0.000 0.000 0.293 89 T C -1.153 173.328 174.700 -0.366 0.000 0.945 89 T CA 0.587 62.575 62.100 -0.188 0.000 1.030 89 T CB -0.213 68.517 68.868 -0.229 0.000 0.912 89 T HN 0.316 nan 8.240 nan 0.000 0.483 90 Y N 2.309 122.440 120.300 -0.282 0.000 2.323 90 Y HA 0.525 5.075 4.550 -0.000 0.000 0.331 90 Y C -0.292 175.526 175.900 -0.137 0.000 1.092 90 Y CA -0.875 57.150 58.100 -0.125 0.000 1.150 90 Y CB 0.921 39.351 38.460 -0.050 0.000 1.200 90 Y HN 0.561 nan 8.280 nan 0.000 0.472 91 Y N 0.905 121.395 120.300 0.317 0.000 2.512 91 Y HA 0.560 5.110 4.550 -0.000 0.000 0.348 91 Y C -0.352 175.590 175.900 0.070 0.000 0.990 91 Y CA -1.550 56.687 58.100 0.228 0.000 1.033 91 Y CB 1.603 40.221 38.460 0.265 0.000 1.259 91 Y HN 0.716 nan 8.280 nan 0.000 0.461 92 c N 0.752 119.334 118.600 -0.029 0.000 2.411 92 c HA 1.029 5.599 4.570 -0.000 0.000 0.330 92 c C -0.243 173.655 174.090 -0.320 0.000 1.224 92 c CA -0.827 55.197 56.329 -0.507 0.000 1.770 92 c CB 0.247 42.086 42.510 -1.119 0.000 2.297 92 c HN 1.036 nan 8.230 nan 0.000 0.507 93 A N 2.038 124.616 122.820 -0.403 0.000 2.488 93 A HA 0.854 5.174 4.320 -0.000 0.000 0.295 93 A C -0.248 177.136 177.584 -0.334 0.000 1.045 93 A CA 0.222 51.940 52.037 -0.532 0.000 0.703 93 A CB 0.934 19.097 19.000 -1.394 0.000 1.271 93 A HN 1.935 nan 8.150 nan 0.000 0.400 94 G N 0.480 109.138 108.800 -0.237 0.000 2.348 94 G HA2 0.595 4.555 3.960 -0.000 0.000 0.312 94 G HA3 0.595 4.555 3.960 -0.000 0.000 0.312 94 G C -1.144 173.830 174.900 0.122 0.000 1.126 94 G CA -0.285 44.725 45.100 -0.150 0.000 0.865 94 G HN 0.590 nan 8.290 nan 0.000 0.474 95 L N 1.355 122.731 121.223 0.255 0.000 2.431 95 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 95 L C 0.154 177.083 176.870 0.099 0.000 0.978 95 L CA -0.529 54.418 54.840 0.179 0.000 0.822 95 L CB 2.255 44.335 42.059 0.036 0.000 1.310 95 L HN 0.399 nan 8.230 nan 0.000 0.409 96 L N 3.160 124.295 121.223 -0.147 0.000 2.513 96 L HA -0.097 4.243 4.340 -0.000 0.000 0.272 96 L C 1.085 177.911 176.870 -0.074 0.000 1.187 96 L CA 0.366 55.010 54.840 -0.327 0.000 0.895 96 L CB 0.446 42.303 42.059 -0.337 0.000 1.147 96 L HN 0.821 nan 8.230 nan 0.000 0.483 97 W N 3.507 124.706 121.300 -0.167 0.000 2.374 97 W HA -0.261 4.399 4.660 -0.000 0.000 0.288 97 W C 1.776 178.276 176.519 -0.031 0.000 1.218 97 W CA 1.371 58.679 57.345 -0.062 0.000 1.245 97 W CB -0.020 29.496 29.460 0.093 0.000 1.126 97 W HN 0.675 nan 8.180 nan 0.000 0.545 98 Y N 2.021 122.291 120.300 -0.049 0.000 2.220 98 Y HA -0.217 4.333 4.550 0.000 0.000 0.291 98 Y C 1.973 177.776 175.900 -0.160 0.000 1.129 98 Y CA 3.005 61.046 58.100 -0.098 0.000 1.161 98 Y CB -0.294 38.131 38.460 -0.059 0.000 0.997 98 Y HN 0.116 nan 8.280 nan 0.000 0.522 99 D N -2.611 117.689 120.400 -0.167 0.000 3.001 99 D HA 0.255 4.895 4.640 -0.000 0.000 0.183 99 D C 0.990 177.194 176.300 -0.161 0.000 1.502 99 D CA 0.610 54.478 54.000 -0.219 0.000 1.490 99 D CB -0.683 40.059 40.800 -0.097 0.000 1.274 99 D HN 0.153 nan 8.370 nan 0.000 0.269 100 A N 0.460 123.310 122.820 0.050 0.000 2.905 100 A HA 0.123 4.443 4.320 -0.000 0.000 0.260 100 A C 1.117 178.817 177.584 0.193 0.000 1.398 100 A CA 0.924 53.029 52.037 0.113 0.000 0.840 100 A CB -2.452 16.615 19.000 0.111 0.000 1.059 100 A HN 1.068 nan 8.150 nan 0.000 0.647 101 G N 0.122 109.026 108.800 0.173 0.000 2.202 101 G HA2 0.441 4.401 3.960 -0.000 0.000 0.251 101 G HA3 0.441 4.401 3.960 -0.000 0.000 0.251 101 G C 0.120 175.190 174.900 0.283 0.000 1.219 101 G CA 0.919 46.161 45.100 0.236 0.000 0.943 101 G HN 1.177 nan 8.290 nan 0.000 0.465 102 S N 1.802 117.638 115.700 0.228 0.000 2.519 102 S HA 0.543 5.013 4.470 -0.000 0.000 0.309 102 S C -1.077 173.667 174.600 0.241 0.000 1.100 102 S CA -0.512 57.816 58.200 0.214 0.000 1.059 102 S CB 1.160 64.382 63.200 0.038 0.000 1.008 102 S HN 0.599 nan 8.310 nan 0.000 0.478 103 W N 1.384 122.663 121.300 -0.036 0.000 2.627 103 W HA 0.693 5.353 4.660 -0.000 0.000 0.339 103 W C 0.750 177.278 176.519 0.015 0.000 1.058 103 W CA -0.739 56.591 57.345 -0.024 0.000 1.223 103 W CB 0.649 30.052 29.460 -0.095 0.000 1.389 103 W HN 0.809 nan 8.180 nan 0.000 0.541 104 G N 1.157 110.120 108.800 0.273 0.000 2.621 104 G HA2 0.183 4.143 3.960 -0.000 0.000 0.271 104 G HA3 0.183 4.143 3.960 -0.000 0.000 0.271 104 G C 0.720 175.797 174.900 0.295 0.000 1.236 104 G CA -0.339 44.878 45.100 0.195 0.000 0.958 104 G HN 0.516 nan 8.290 nan 0.000 0.512 105 Q N -0.311 119.608 119.800 0.199 0.000 2.436 105 Q HA 0.180 4.520 4.340 -0.000 0.000 0.209 105 Q C 0.880 177.028 176.000 0.247 0.000 0.965 105 Q CA 1.088 57.010 55.803 0.199 0.000 0.910 105 Q CB -0.547 28.250 28.738 0.099 0.000 0.980 105 Q HN 1.870 nan 8.270 nan 0.000 0.491 106 G N 0.457 109.376 108.800 0.199 0.000 2.879 106 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 106 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 106 G C -0.965 173.857 174.900 -0.130 0.000 1.115 106 G CA -0.018 44.983 45.100 -0.165 0.000 0.770 106 G HN 0.381 nan 8.290 nan 0.000 0.601 107 T N 1.495 115.974 114.554 -0.126 0.000 2.824 107 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 107 T C -0.016 174.656 174.700 -0.046 0.000 0.993 107 T CA -0.517 61.548 62.100 -0.058 0.000 0.967 107 T CB 1.191 70.047 68.868 -0.019 0.000 0.960 107 T HN 1.490 nan 8.240 nan 0.000 0.441 108 L N 6.294 127.489 121.223 -0.047 0.000 2.326 108 L HA 0.725 5.065 4.340 -0.000 0.000 0.278 108 L C -1.070 175.794 176.870 -0.011 0.000 1.092 108 L CA 0.033 54.863 54.840 -0.017 0.000 0.810 108 L CB 1.012 43.046 42.059 -0.041 0.000 1.153 108 L HN 0.467 nan 8.230 nan 0.000 0.439 109 V N 4.139 124.081 119.914 0.047 0.000 2.525 109 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 109 V C -0.194 175.928 176.094 0.048 0.000 1.034 109 V CA -0.532 61.760 62.300 -0.014 0.000 0.863 109 V CB 1.852 33.573 31.823 -0.171 0.000 0.999 109 V HN 0.858 nan 8.190 nan 0.000 0.423 110 T N 4.207 118.771 114.554 0.017 0.000 2.794 110 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 110 T C -0.220 174.530 174.700 0.083 0.000 0.987 110 T CA -0.375 61.767 62.100 0.071 0.000 0.993 110 T CB 1.668 70.564 68.868 0.047 0.000 0.939 110 T HN 0.322 nan 8.240 nan 0.000 0.449 111 V N 3.655 123.636 119.914 0.113 0.000 2.288 111 V HA 0.620 4.740 4.120 -0.000 0.000 0.266 111 V C 0.160 176.329 176.094 0.126 0.000 1.048 111 V CA -0.207 62.150 62.300 0.095 0.000 0.842 111 V CB 0.556 32.428 31.823 0.081 0.000 1.064 111 V HN 0.946 nan 8.190 nan 0.000 0.472 112 S N 3.609 119.398 115.700 0.148 0.000 2.596 112 S HA 0.754 5.224 4.470 -0.000 0.000 0.270 112 S C 0.475 175.145 174.600 0.118 0.000 1.155 112 S CA 0.249 58.544 58.200 0.158 0.000 0.827 112 S CB 2.207 65.592 63.200 0.309 0.000 1.130 112 S HN 0.743 nan 8.310 nan 0.000 0.467 113 A N 1.345 124.198 122.820 0.055 0.000 2.348 113 A HA 0.737 5.057 4.320 -0.000 0.000 0.224 113 A C 1.057 178.639 177.584 -0.004 0.000 1.227 113 A CA 0.534 52.586 52.037 0.026 0.000 0.885 113 A CB -0.744 18.257 19.000 0.000 0.000 0.933 113 A HN 1.312 nan 8.150 nan 0.000 0.506 114 A N 0.958 123.742 122.820 -0.060 0.000 2.429 114 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 114 A C 0.505 178.066 177.584 -0.039 0.000 1.088 114 A CA 0.166 52.066 52.037 -0.228 0.000 0.784 114 A CB 0.014 18.523 19.000 -0.818 0.000 1.038 114 A HN 0.604 nan 8.150 nan 0.000 0.501 115 K N 0.390 120.758 120.400 -0.054 0.000 2.110 115 K HA 0.483 4.803 4.320 -0.000 0.000 0.263 115 K C -0.593 176.169 176.600 0.270 0.000 0.975 115 K CA -0.354 55.992 56.287 0.098 0.000 0.895 115 K CB 0.850 33.375 32.500 0.041 0.000 1.060 115 K HN 0.399 nan 8.250 nan 0.000 0.448 116 T N 2.586 117.309 114.554 0.281 0.000 2.888 116 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 116 T C -0.570 174.295 174.700 0.276 0.000 1.001 116 T CA 0.143 62.436 62.100 0.322 0.000 1.147 116 T CB 0.392 69.369 68.868 0.182 0.000 0.931 116 T HN 0.623 nan 8.240 nan 0.000 0.541 117 T N 2.647 117.413 114.554 0.354 0.000 2.921 117 T HA 0.629 4.978 4.350 -0.000 0.000 0.297 117 T C -0.017 174.854 174.700 0.285 0.000 1.013 117 T CA -0.725 61.529 62.100 0.256 0.000 0.990 117 T CB 1.601 70.589 68.868 0.200 0.000 1.023 117 T HN 0.724 nan 8.240 nan 0.000 0.447 118 A N 4.579 127.526 122.820 0.212 0.000 2.351 118 A HA 0.755 5.075 4.320 -0.000 0.000 0.257 118 A C -2.243 175.383 177.584 0.069 0.000 1.087 118 A CA -1.287 50.864 52.037 0.190 0.000 0.798 118 A CB -0.114 18.970 19.000 0.139 0.000 1.033 118 A HN 0.568 nan 8.150 nan 0.000 0.488 119 P HA 0.351 nan 4.420 nan 0.000 0.283 119 P C -0.773 176.465 177.300 -0.103 0.000 1.271 119 P CA -0.450 62.627 63.100 -0.039 0.000 0.841 119 P CB 1.515 33.111 31.700 -0.174 0.000 1.122 120 S N 0.259 115.860 115.700 -0.165 0.000 2.429 120 S HA 0.334 4.804 4.470 -0.000 0.000 0.302 120 S C -0.073 174.181 174.600 -0.577 0.000 1.115 120 S CA -0.566 57.397 58.200 -0.395 0.000 1.095 120 S CB 0.534 63.464 63.200 -0.451 0.000 0.987 120 S HN 0.181 nan 8.310 nan 0.000 0.474 121 V N 5.310 124.932 119.914 -0.488 0.000 2.318 121 V HA 0.323 4.442 4.120 -0.000 0.000 0.271 121 V C -1.131 174.768 176.094 -0.326 0.000 1.030 121 V CA -0.621 61.468 62.300 -0.351 0.000 0.844 121 V CB -0.335 31.365 31.823 -0.205 0.000 1.015 121 V HN 0.721 nan 8.190 nan 0.000 0.460 122 Y N 6.701 127.015 120.300 0.023 0.000 2.323 122 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 122 Y C -1.904 174.027 175.900 0.052 0.000 1.092 122 Y CA -3.262 54.861 58.100 0.038 0.000 1.150 122 Y CB 1.258 39.744 38.460 0.043 0.000 1.200 122 Y HN 0.406 nan 8.280 nan 0.000 0.472 123 P HA 0.246 nan 4.420 nan 0.000 0.284 123 P C -0.966 176.438 177.300 0.173 0.000 1.253 123 P CA -0.227 62.982 63.100 0.183 0.000 0.800 123 P CB 1.475 33.276 31.700 0.168 0.000 0.961 124 L N 2.618 123.942 121.223 0.168 0.000 2.335 124 L HA 0.498 4.838 4.340 -0.000 0.000 0.268 124 L C 0.637 177.555 176.870 0.080 0.000 1.037 124 L CA -0.767 54.145 54.840 0.121 0.000 0.895 124 L CB 1.003 43.138 42.059 0.127 0.000 1.266 124 L HN 0.368 nan 8.230 nan 0.000 0.439 125 A N 5.454 128.326 122.820 0.086 0.000 2.301 125 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 125 A C -2.119 175.493 177.584 0.046 0.000 1.185 125 A CA -1.239 50.848 52.037 0.083 0.000 0.830 125 A CB 0.106 19.210 19.000 0.174 0.000 1.112 125 A HN 0.413 nan 8.150 nan 0.000 0.508 126 P HA 0.221 nan 4.420 nan 0.000 0.269 126 P C 0.062 177.399 177.300 0.062 0.000 1.209 126 P CA -0.015 63.084 63.100 -0.002 0.000 0.776 126 P CB 0.713 32.370 31.700 -0.072 0.000 0.876 127 V N 0.396 120.336 119.914 0.044 0.000 2.614 127 V HA 0.051 4.171 4.120 -0.000 0.000 0.291 127 V C 1.690 177.821 176.094 0.062 0.000 1.049 127 V CA -0.472 61.859 62.300 0.051 0.000 1.038 127 V CB -0.343 31.499 31.823 0.032 0.000 0.980 127 V HN 0.734 nan 8.190 nan 0.000 0.481 128 C N 4.052 123.393 119.300 0.068 0.000 2.326 128 C HA -0.229 4.231 4.460 -0.000 0.000 0.269 128 C C 2.869 177.892 174.990 0.055 0.000 1.140 128 C CA 2.450 61.508 59.018 0.068 0.000 1.798 128 C CB -1.738 26.032 27.740 0.050 0.000 2.053 128 C HN 1.241 nan 8.230 nan 0.000 0.438 129 G N -0.796 108.028 108.800 0.040 0.000 2.485 129 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.221 129 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.221 129 G C 0.549 175.467 174.900 0.030 0.000 1.115 129 G CA 1.283 46.402 45.100 0.031 0.000 0.751 129 G HN 0.551 nan 8.290 nan 0.000 0.567 134 T N -0.654 113.931 114.554 0.052 0.000 3.086 134 T HA 0.511 4.860 4.350 -0.000 0.000 0.250 134 T C 1.331 176.051 174.700 0.033 0.000 1.074 134 T CA 0.425 62.550 62.100 0.041 0.000 0.988 134 T CB 0.154 69.041 68.868 0.031 0.000 0.988 134 T HN 0.662 nan 8.240 nan 0.000 0.530 135 G N 1.357 110.175 108.800 0.030 0.000 2.535 135 G HA2 0.395 4.355 3.960 -0.000 0.000 0.282 135 G HA3 0.395 4.355 3.960 -0.000 0.000 0.282 135 G C 1.030 175.944 174.900 0.024 0.000 1.350 135 G CA -0.015 45.098 45.100 0.022 0.000 1.039 135 G HN 0.329 nan 8.290 nan 0.000 0.509 136 S N -1.761 113.949 115.700 0.017 0.000 2.496 136 S HA 0.206 4.676 4.470 -0.000 0.000 0.224 136 S C 0.898 175.506 174.600 0.013 0.000 0.996 136 S CA 0.339 58.549 58.200 0.016 0.000 0.927 136 S CB 0.123 63.330 63.200 0.011 0.000 0.774 136 S HN 0.323 nan 8.310 nan 0.000 0.524 137 S N 0.415 116.118 115.700 0.005 0.000 2.526 137 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 137 S C -1.189 173.399 174.600 -0.019 0.000 1.092 137 S CA -0.655 57.539 58.200 -0.010 0.000 0.980 137 S CB 2.132 65.321 63.200 -0.018 0.000 1.048 137 S HN 0.277 nan 8.310 nan 0.000 0.483 138 V N 2.491 122.375 119.914 -0.050 0.000 2.709 138 V HA 0.708 4.828 4.120 -0.000 0.000 0.308 138 V C -0.920 175.067 176.094 -0.179 0.000 1.062 138 V CA -0.137 62.109 62.300 -0.091 0.000 0.901 138 V CB 2.229 34.011 31.823 -0.068 0.000 1.003 138 V HN 0.913 nan 8.190 nan 0.000 0.425 139 T N 7.744 122.191 114.554 -0.177 0.000 2.779 139 T HA 0.718 5.068 4.350 -0.000 0.000 0.280 139 T C -0.809 173.735 174.700 -0.260 0.000 0.987 139 T CA -0.193 61.787 62.100 -0.200 0.000 0.966 139 T CB 1.116 69.926 68.868 -0.097 0.000 0.933 139 T HN 0.423 nan 8.240 nan 0.000 0.442 140 L N 2.086 123.100 121.223 -0.348 0.000 2.303 140 L HA 0.948 5.288 4.340 -0.000 0.000 0.266 140 L C 0.746 177.524 176.870 -0.153 0.000 1.011 140 L CA -0.394 54.256 54.840 -0.317 0.000 0.818 140 L CB 1.685 43.444 42.059 -0.500 0.000 1.326 140 L HN 0.814 nan 8.230 nan 0.000 0.435 141 G N -1.439 107.395 108.800 0.056 0.000 2.866 141 G HA2 0.625 4.585 3.960 -0.000 0.000 0.289 141 G HA3 0.625 4.585 3.960 -0.000 0.000 0.289 141 G C -2.045 173.118 174.900 0.438 0.000 1.396 141 G CA -0.490 44.775 45.100 0.274 0.000 0.848 141 G HN 0.679 nan 8.290 nan 0.000 0.515 142 c N -0.263 118.566 118.600 0.382 0.000 2.811 142 c HA 0.704 5.274 4.570 -0.000 0.000 0.352 142 c C -1.413 172.772 174.090 0.158 0.000 1.098 142 c CA -0.678 55.775 56.329 0.207 0.000 1.295 142 c CB 0.524 43.029 42.510 -0.008 0.000 1.758 142 c HN 0.859 nan 8.230 nan 0.000 0.488 143 L N 6.593 127.901 121.223 0.141 0.000 2.319 143 L HA 0.734 5.073 4.340 -0.000 0.000 0.281 143 L C -0.773 176.147 176.870 0.083 0.000 1.005 143 L CA -0.029 54.902 54.840 0.152 0.000 0.828 143 L CB 1.576 43.766 42.059 0.218 0.000 1.227 143 L HN 0.513 nan 8.230 nan 0.000 0.415 144 V N 5.648 125.603 119.914 0.067 0.000 2.334 144 V HA 0.428 4.548 4.120 -0.000 0.000 0.267 144 V C 0.121 176.314 176.094 0.165 0.000 1.040 144 V CA -0.512 61.797 62.300 0.015 0.000 0.866 144 V CB 0.709 32.491 31.823 -0.069 0.000 1.019 144 V HN 0.755 nan 8.190 nan 0.000 0.468 145 K N 3.242 123.708 120.400 0.110 0.000 2.267 145 K HA 0.654 4.974 4.320 -0.000 0.000 0.246 145 K C 0.751 177.452 176.600 0.169 0.000 0.954 145 K CA 0.031 56.427 56.287 0.182 0.000 0.824 145 K CB 1.803 34.434 32.500 0.219 0.000 1.167 145 K HN 0.840 nan 8.250 nan 0.000 0.431 146 G N 2.628 111.507 108.800 0.132 0.000 2.295 146 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 146 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 146 G C -0.697 174.276 174.900 0.122 0.000 1.055 146 G CA 1.111 46.262 45.100 0.084 0.000 0.922 146 G HN 0.632 nan 8.290 nan 0.000 0.503 147 Y N -2.259 118.065 120.300 0.041 0.000 2.602 147 Y HA 0.888 5.438 4.550 -0.000 0.000 0.330 147 Y C -0.450 175.594 175.900 0.239 0.000 1.114 147 Y CA -3.184 54.903 58.100 -0.023 0.000 1.182 147 Y CB 1.494 39.727 38.460 -0.378 0.000 1.305 147 Y HN 0.479 nan 8.280 nan 0.000 0.502 148 F N 2.926 122.993 119.950 0.194 0.000 2.652 148 F HA 0.560 5.086 4.527 -0.000 0.000 0.320 148 F C -3.062 172.985 175.800 0.411 0.000 1.115 148 F CA -1.796 56.380 58.000 0.293 0.000 1.053 148 F CB 2.148 41.234 39.000 0.143 0.000 1.297 148 F HN 0.478 nan 8.300 nan 0.000 0.471 149 P HA 0.294 nan 4.420 nan 0.000 0.336 149 P C -1.057 176.171 177.300 -0.121 0.000 1.288 149 P CA -0.224 62.401 63.100 -0.791 0.000 0.766 149 P CB 1.408 32.513 31.700 -0.991 0.000 1.461 150 E N 0.004 120.013 120.200 -0.317 0.000 2.349 150 E HA 0.320 4.670 4.350 -0.000 0.000 0.262 150 E C -1.754 174.795 176.600 -0.085 0.000 1.088 150 E CA -1.117 55.166 56.400 -0.196 0.000 0.899 150 E CB 0.333 29.781 29.700 -0.420 0.000 1.044 150 E HN 0.441 nan 8.360 nan 0.000 0.420 151 P HA 0.407 nan 4.420 nan 0.000 0.332 151 P C -1.062 176.247 177.300 0.014 0.000 1.256 151 P CA -0.508 62.582 63.100 -0.016 0.000 0.819 151 P CB 1.284 32.953 31.700 -0.052 0.000 1.377 152 V N -4.041 115.814 119.914 -0.098 0.000 3.007 152 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 152 V C -0.472 175.539 176.094 -0.137 0.000 1.120 152 V CA -0.727 61.465 62.300 -0.179 0.000 0.980 152 V CB 1.089 32.624 31.823 -0.480 0.000 1.033 152 V HN 0.787 nan 8.190 nan 0.000 0.429 153 T N 2.001 116.479 114.554 -0.126 0.000 2.855 153 T HA 0.837 5.186 4.350 -0.000 0.000 0.281 153 T C -0.634 173.982 174.700 -0.141 0.000 1.007 153 T CA -0.537 61.499 62.100 -0.107 0.000 1.009 153 T CB 1.834 70.653 68.868 -0.082 0.000 0.983 153 T HN 1.142 nan 8.240 nan 0.000 0.455 163 S N -0.189 115.538 115.700 0.044 0.000 3.641 163 S HA -0.161 4.309 4.470 -0.000 0.000 0.346 163 S C 1.297 175.914 174.600 0.028 0.000 1.074 163 S CA 1.672 59.883 58.200 0.019 0.000 1.026 163 S CB -1.428 61.783 63.200 0.017 0.000 0.908 163 S HN 1.115 nan 8.310 nan 0.000 0.479 164 G N -0.226 108.602 108.800 0.047 0.000 2.179 164 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 164 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 164 G C 0.909 175.842 174.900 0.055 0.000 0.977 164 G CA 0.972 46.102 45.100 0.050 0.000 0.641 164 G HN 1.715 nan 8.290 nan 0.000 0.533 165 S N -1.269 114.467 115.700 0.060 0.000 2.522 165 S HA 0.421 4.891 4.470 -0.000 0.000 0.227 165 S C 0.842 175.473 174.600 0.052 0.000 0.986 165 S CA 1.090 59.319 58.200 0.049 0.000 0.929 165 S CB 0.369 63.597 63.200 0.046 0.000 0.769 165 S HN 1.124 nan 8.310 nan 0.000 0.529 166 L N 2.552 123.824 121.223 0.083 0.000 2.324 166 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 166 L C 0.549 177.458 176.870 0.065 0.000 1.012 166 L CA 0.020 54.898 54.840 0.062 0.000 0.859 166 L CB 1.325 43.435 42.059 0.085 0.000 1.224 166 L HN 0.246 nan 8.230 nan 0.000 0.429 167 S N 0.111 115.819 115.700 0.014 0.000 2.589 167 S HA 0.283 4.753 4.470 -0.000 0.000 0.235 167 S C 0.678 175.244 174.600 -0.057 0.000 1.051 167 S CA -0.225 57.977 58.200 0.003 0.000 0.978 167 S CB 0.092 63.298 63.200 0.010 0.000 0.929 167 S HN 0.462 nan 8.310 nan 0.000 0.523 168 S N 1.861 117.517 115.700 -0.073 0.000 2.565 168 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 168 S C 0.778 175.283 174.600 -0.159 0.000 1.309 168 S CA 0.315 58.454 58.200 -0.102 0.000 1.043 168 S CB 0.508 63.665 63.200 -0.071 0.000 0.939 168 S HN 1.200 nan 8.310 nan 0.000 0.504 172 H N 1.973 120.984 119.070 -0.099 0.000 2.970 172 H HA 0.505 5.061 4.556 -0.000 0.000 0.315 172 H C -0.666 174.441 175.328 -0.369 0.000 0.992 172 H CA -0.343 55.522 56.048 -0.305 0.000 1.363 172 H CB 2.135 31.683 29.762 -0.356 0.000 1.532 172 H HN 0.583 nan 8.280 nan 0.000 0.514 173 T N 5.176 119.595 114.554 -0.225 0.000 2.756 173 T HA 0.325 4.675 4.350 -0.000 0.000 0.290 173 T C 0.294 174.854 174.700 -0.233 0.000 0.985 173 T CA -0.459 61.582 62.100 -0.099 0.000 0.955 173 T CB 0.102 68.979 68.868 0.015 0.000 0.930 173 T HN 0.158 nan 8.240 nan 0.000 0.451 174 F N 3.217 123.237 119.950 0.117 0.000 2.370 174 F HA 0.468 4.995 4.527 -0.000 0.000 0.319 174 F C -1.760 174.092 175.800 0.086 0.000 1.129 174 F CA -2.554 55.501 58.000 0.093 0.000 1.109 174 F CB -0.079 38.970 39.000 0.082 0.000 1.262 174 F HN 0.317 nan 8.300 nan 0.000 0.534 175 P HA 0.241 nan 4.420 nan 0.000 0.271 175 P C -1.079 176.339 177.300 0.196 0.000 1.218 175 P CA -0.331 62.874 63.100 0.175 0.000 0.780 175 P CB 0.611 32.398 31.700 0.146 0.000 0.901 176 A N 2.345 125.271 122.820 0.176 0.000 2.371 176 A HA 0.425 4.745 4.320 -0.000 0.000 0.257 176 A C -0.294 177.429 177.584 0.232 0.000 1.089 176 A CA -0.230 51.937 52.037 0.217 0.000 0.794 176 A CB 0.181 19.311 19.000 0.217 0.000 1.029 176 A HN 0.375 nan 8.150 nan 0.000 0.488 177 V N 2.589 122.629 119.914 0.210 0.000 2.513 177 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 177 V C -0.343 175.810 176.094 0.099 0.000 1.035 177 V CA -0.522 61.867 62.300 0.148 0.000 0.889 177 V CB 1.324 33.196 31.823 0.081 0.000 0.988 177 V HN 0.817 nan 8.190 nan 0.000 0.440 178 L N 4.344 125.571 121.223 0.007 0.000 2.309 178 L HA 0.687 5.027 4.340 -0.000 0.000 0.282 178 L C -0.454 176.307 176.870 -0.182 0.000 1.036 178 L CA 0.415 55.093 54.840 -0.271 0.000 0.806 178 L CB 1.415 43.216 42.059 -0.430 0.000 1.220 178 L HN 0.835 nan 8.230 nan 0.000 0.429 179 Q N 3.611 123.279 119.800 -0.220 0.000 2.313 179 Q HA 0.509 4.849 4.340 -0.000 0.000 0.255 179 Q C -0.978 174.924 176.000 -0.163 0.000 0.944 179 Q CA -0.282 55.434 55.803 -0.144 0.000 0.881 179 Q CB 1.541 30.228 28.738 -0.085 0.000 1.375 179 Q HN 0.995 nan 8.270 nan 0.000 0.422 184 L N 0.743 121.776 121.223 -0.317 0.000 2.431 184 L HA 0.482 4.822 4.340 -0.000 0.000 0.266 184 L C -0.988 175.672 176.870 -0.350 0.000 0.978 184 L CA -0.893 53.820 54.840 -0.213 0.000 0.822 184 L CB 1.888 43.878 42.059 -0.115 0.000 1.310 184 L HN -0.188 nan 8.230 nan 0.000 0.409 185 Y N 0.435 120.524 120.300 -0.352 0.000 2.419 185 Y HA 0.598 5.148 4.550 -0.000 0.000 0.328 185 Y C 0.322 175.965 175.900 -0.428 0.000 1.162 185 Y CA -0.392 57.386 58.100 -0.538 0.000 1.174 185 Y CB 2.232 40.050 38.460 -1.070 0.000 1.228 185 Y HN 0.368 nan 8.280 nan 0.000 0.473 186 T N 4.018 118.599 114.554 0.046 0.000 2.971 186 T HA 0.569 4.919 4.350 -0.000 0.000 0.304 186 T C -1.571 173.275 174.700 0.242 0.000 1.038 186 T CA -0.666 61.538 62.100 0.173 0.000 1.007 186 T CB 1.076 70.012 68.868 0.114 0.000 1.055 186 T HN 0.580 nan 8.240 nan 0.000 0.451 187 L N 2.536 123.938 121.223 0.299 0.000 2.393 187 L HA 0.907 5.247 4.340 -0.000 0.000 0.260 187 L C -0.816 176.179 176.870 0.209 0.000 1.002 187 L CA -0.478 54.514 54.840 0.255 0.000 0.818 187 L CB 2.076 44.302 42.059 0.278 0.000 1.369 187 L HN 0.798 nan 8.230 nan 0.000 0.412 188 S N 1.737 117.584 115.700 0.245 0.000 2.599 188 S HA 0.841 5.311 4.470 -0.000 0.000 0.287 188 S C -0.895 173.941 174.600 0.393 0.000 1.105 188 S CA -0.613 57.746 58.200 0.265 0.000 0.899 188 S CB 1.880 65.198 63.200 0.197 0.000 1.100 188 S HN 0.769 nan 8.310 nan 0.000 0.482 189 S N 0.553 116.486 115.700 0.387 0.000 2.536 189 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 189 S C -1.037 173.885 174.600 0.537 0.000 1.134 189 S CA -0.357 58.118 58.200 0.460 0.000 0.897 189 S CB 1.348 64.769 63.200 0.368 0.000 1.094 189 S HN 1.564 nan 8.310 nan 0.000 0.473 190 S N 2.211 118.168 115.700 0.428 0.000 2.568 190 S HA 0.874 5.344 4.470 -0.000 0.000 0.293 190 S C -1.044 173.494 174.600 -0.103 0.000 1.089 190 S CA -0.737 57.586 58.200 0.205 0.000 0.945 190 S CB 1.576 64.936 63.200 0.266 0.000 1.077 190 S HN 1.233 nan 8.310 nan 0.000 0.485 191 V N 1.602 121.250 119.914 -0.444 0.000 2.808 191 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 191 V C -1.184 174.641 176.094 -0.448 0.000 1.099 191 V CA -0.090 61.818 62.300 -0.653 0.000 0.920 191 V CB 2.179 33.167 31.823 -1.392 0.000 1.014 191 V HN 1.143 nan 8.190 nan 0.000 0.425 192 T N 6.297 120.663 114.554 -0.313 0.000 2.792 192 T HA 0.715 5.065 4.350 -0.000 0.000 0.280 192 T C -0.466 174.117 174.700 -0.194 0.000 0.990 192 T CA -0.289 61.680 62.100 -0.218 0.000 0.960 192 T CB 1.347 70.144 68.868 -0.119 0.000 0.939 192 T HN 1.144 nan 8.240 nan 0.000 0.439 193 V N 0.424 120.234 119.914 -0.174 0.000 3.141 193 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 193 V C 0.077 176.140 176.094 -0.052 0.000 1.157 193 V CA -1.117 61.117 62.300 -0.109 0.000 1.041 193 V CB 1.528 33.290 31.823 -0.103 0.000 1.071 193 V HN 0.717 nan 8.190 nan 0.000 0.441 194 T N 1.785 116.329 114.554 -0.016 0.000 2.867 194 T HA 0.084 4.434 4.350 -0.000 0.000 0.297 194 T C 1.335 176.062 174.700 0.044 0.000 0.989 194 T CA 1.092 63.197 62.100 0.009 0.000 1.159 194 T CB 0.994 69.871 68.868 0.014 0.000 0.928 194 T HN 1.012 nan 8.240 nan 0.000 0.538 195 S N 3.076 118.805 115.700 0.049 0.000 2.387 195 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 195 S C 1.535 176.208 174.600 0.122 0.000 1.035 195 S CA 1.343 59.602 58.200 0.097 0.000 1.014 195 S CB -0.272 62.971 63.200 0.072 0.000 0.836 195 S HN 0.913 nan 8.310 nan 0.000 0.466 199 W N 3.973 125.268 121.300 -0.008 0.000 2.632 199 W HA 0.745 5.405 4.660 -0.000 0.000 0.328 199 W C -2.741 173.779 176.519 0.001 0.000 1.044 199 W CA -1.794 55.549 57.345 -0.004 0.000 1.225 199 W CB 1.966 31.419 29.460 -0.012 0.000 1.396 199 W HN -0.030 nan 8.180 nan 0.000 0.499 203 Q N 3.181 122.997 119.800 0.026 0.000 2.377 203 Q HA 0.494 4.834 4.340 -0.000 0.000 0.249 203 Q C -0.168 175.921 176.000 0.149 0.000 1.005 203 Q CA -0.279 55.571 55.803 0.078 0.000 0.912 203 Q CB 1.289 30.082 28.738 0.092 0.000 1.223 203 Q HN 0.534 nan 8.270 nan 0.000 0.459 204 S N 2.948 118.719 115.700 0.119 0.000 2.573 204 S HA 0.298 4.768 4.470 -0.000 0.000 0.277 204 S C 0.069 174.820 174.600 0.252 0.000 1.346 204 S CA -0.303 58.010 58.200 0.187 0.000 1.034 204 S CB 0.556 63.827 63.200 0.119 0.000 0.879 204 S HN 0.545 nan 8.310 nan 0.000 0.528 205 I N 2.160 122.932 120.570 0.336 0.000 2.439 205 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 205 I C -0.016 176.305 176.117 0.340 0.000 1.021 205 I CA -0.375 61.108 61.300 0.305 0.000 1.091 205 I CB 2.090 40.214 38.000 0.207 0.000 1.242 205 I HN 0.706 nan 8.210 nan 0.000 0.439 209 N N 4.011 122.500 118.700 -0.351 0.000 2.469 209 N HA 0.612 5.352 4.740 -0.000 0.000 0.253 209 N C -0.831 174.539 175.510 -0.234 0.000 0.970 209 N CA -0.515 52.405 53.050 -0.217 0.000 0.940 209 N CB 1.869 40.270 38.487 -0.142 0.000 1.128 209 N HN 0.483 nan 8.380 nan 0.000 0.503 210 V N 1.216 121.010 119.914 -0.199 0.000 2.513 210 V HA 0.846 4.966 4.120 -0.000 0.000 0.299 210 V C -0.300 175.708 176.094 -0.143 0.000 1.035 210 V CA -0.728 61.455 62.300 -0.195 0.000 0.889 210 V CB 1.459 33.150 31.823 -0.220 0.000 0.988 210 V HN 0.758 nan 8.190 nan 0.000 0.440 211 A N 2.958 125.700 122.820 -0.131 0.000 2.393 211 A HA 0.697 5.017 4.320 -0.000 0.000 0.306 211 A C -0.837 176.715 177.584 -0.054 0.000 1.050 211 A CA -0.493 51.493 52.037 -0.084 0.000 0.724 211 A CB 1.084 20.038 19.000 -0.078 0.000 1.248 211 A HN 0.989 nan 8.150 nan 0.000 0.424 212 H N 4.236 123.216 119.070 -0.151 0.000 2.675 212 H HA 0.283 4.839 4.556 -0.000 0.000 0.258 212 H C -2.266 173.008 175.328 -0.091 0.000 1.271 212 H CA -1.904 54.053 56.048 -0.150 0.000 1.462 212 H CB 1.457 31.122 29.762 -0.162 0.000 1.467 212 H HN 0.373 nan 8.280 nan 0.000 0.501 213 P HA -0.213 nan 4.420 nan 0.000 0.216 213 P C 1.458 178.573 177.300 -0.310 0.000 1.154 213 P CA 2.108 65.076 63.100 -0.219 0.000 0.865 213 P CB 0.186 31.797 31.700 -0.148 0.000 0.789 214 A N -0.347 122.166 122.820 -0.511 0.000 1.986 214 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 214 A C 2.080 179.477 177.584 -0.311 0.000 1.171 214 A CA 2.354 54.144 52.037 -0.412 0.000 0.640 214 A CB -1.264 17.480 19.000 -0.427 0.000 0.811 214 A HN 0.384 nan 8.150 nan 0.000 0.451 215 S N -2.859 112.613 115.700 -0.380 0.000 2.650 215 S HA 0.323 4.793 4.470 -0.000 0.000 0.240 215 S C 0.508 175.067 174.600 -0.067 0.000 1.007 215 S CA 0.763 58.898 58.200 -0.108 0.000 0.984 215 S CB -0.179 63.066 63.200 0.076 0.000 0.910 215 S HN 0.756 nan 8.310 nan 0.000 0.509 216 S N 0.854 116.488 115.700 -0.109 0.000 3.533 216 S HA -0.135 4.335 4.470 -0.000 0.000 0.347 216 S C 0.134 174.712 174.600 -0.036 0.000 1.101 216 S CA 1.127 59.287 58.200 -0.067 0.000 1.009 216 S CB -2.263 60.909 63.200 -0.047 0.000 0.916 216 S HN 0.787 nan 8.310 nan 0.000 0.496 217 T N 1.888 116.430 114.554 -0.019 0.000 2.859 217 T HA 0.567 4.917 4.350 -0.000 0.000 0.281 217 T C -0.055 174.637 174.700 -0.014 0.000 1.005 217 T CA -0.506 61.596 62.100 0.002 0.000 1.025 217 T CB 1.528 70.421 68.868 0.042 0.000 0.977 217 T HN 0.166 nan 8.240 nan 0.000 0.458 218 K N 1.808 122.191 120.400 -0.028 0.000 2.427 218 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 218 K C -1.511 175.059 176.600 -0.051 0.000 0.931 218 K CA -0.769 55.491 56.287 -0.046 0.000 0.793 218 K CB 2.456 34.930 32.500 -0.043 0.000 1.211 218 K HN 0.285 nan 8.250 nan 0.000 0.426 219 V N 2.105 121.975 119.914 -0.073 0.000 2.709 219 V HA 0.315 4.435 4.120 -0.000 0.000 0.308 219 V C -1.110 174.934 176.094 -0.083 0.000 1.062 219 V CA -0.849 61.406 62.300 -0.075 0.000 0.901 219 V CB 2.084 33.850 31.823 -0.096 0.000 1.003 219 V HN 0.741 nan 8.190 nan 0.000 0.425 220 D N 3.410 123.775 120.400 -0.059 0.000 2.404 220 D HA 0.246 4.886 4.640 -0.000 0.000 0.267 220 D C -0.428 175.856 176.300 -0.027 0.000 1.194 220 D CA -0.525 53.444 54.000 -0.052 0.000 0.910 220 D CB 1.901 42.683 40.800 -0.031 0.000 1.090 220 D HN 0.378 nan 8.370 nan 0.000 0.511 221 K N 1.801 122.178 120.400 -0.038 0.000 2.248 221 K HA 0.176 4.496 4.320 -0.000 0.000 0.281 221 K C -0.234 176.398 176.600 0.053 0.000 1.054 221 K CA -0.604 55.687 56.287 0.007 0.000 0.903 221 K CB 0.980 33.478 32.500 -0.004 0.000 1.077 221 K HN 0.005 nan 8.250 nan 0.000 0.474 222 K N 5.691 126.143 120.400 0.086 0.000 2.205 222 K HA 0.196 4.516 4.320 -0.000 0.000 0.279 222 K C -0.113 176.597 176.600 0.183 0.000 1.027 222 K CA -0.712 55.659 56.287 0.139 0.000 0.932 222 K CB 0.521 33.091 32.500 0.116 0.000 1.032 222 K HN 0.486 nan 8.250 nan 0.000 0.466 227 P HA 0.165 nan 4.420 nan 0.000 0.269 227 P C -0.226 177.165 177.300 0.152 0.000 1.209 227 P CA -0.122 63.110 63.100 0.220 0.000 0.776 227 P CB 0.590 32.211 31.700 -0.132 0.000 0.876 228 R N 1.592 122.195 120.500 0.172 0.000 2.594 228 R HA 0.477 4.817 4.340 -0.000 0.000 0.272 228 R C 0.937 177.278 176.300 0.068 0.000 1.074 228 R CA 0.900 57.063 56.100 0.105 0.000 1.105 228 R CB -0.144 30.217 30.300 0.101 0.000 1.008 228 R HN 0.850 nan 8.270 nan 0.000 0.472 229 G N 2.729 111.556 108.800 0.045 0.000 2.627 229 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 229 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 229 G C -2.501 172.406 174.900 0.013 0.000 1.331 229 G CA -1.267 43.849 45.100 0.026 0.000 0.891 229 G HN 0.475 nan 8.290 nan 0.000 0.539 230 P HA 0.369 nan 4.420 nan 0.000 0.264 230 P C 0.479 177.765 177.300 -0.024 0.000 1.183 230 P CA 1.048 64.142 63.100 -0.010 0.000 0.763 230 P CB 0.655 32.346 31.700 -0.014 0.000 0.807 231 T N 0.000 114.542 114.554 -0.019 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 231 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658