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 2oje_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 D N 1.497 121.892 120.400 -0.008 0.000 2.316 2 D HA 0.452 5.092 4.640 0.000 0.000 0.245 2 D C 0.229 176.520 176.300 -0.015 0.000 1.171 2 D CA 0.231 54.226 54.000 -0.008 0.000 0.856 2 D CB 1.668 42.463 40.800 -0.009 0.000 1.090 2 D HN 0.085 nan 8.370 nan 0.000 0.476 3 T N 3.499 118.046 114.554 -0.012 0.000 3.134 3 T HA 0.133 4.483 4.350 0.000 0.000 0.260 3 T C 0.700 175.387 174.700 -0.022 0.000 1.027 3 T CA -0.322 61.767 62.100 -0.017 0.000 0.913 3 T CB 0.075 68.937 68.868 -0.010 0.000 1.046 3 T HN 0.283 nan 8.240 nan 0.000 0.553 4 R N 2.914 123.401 120.500 -0.021 0.000 2.543 4 R HA 0.322 4.662 4.340 0.000 0.000 0.277 4 R C -2.261 173.994 176.300 -0.076 0.000 1.074 4 R CA -1.410 54.676 56.100 -0.023 0.000 1.076 4 R CB 0.235 30.534 30.300 -0.001 0.000 0.993 4 R HN 0.332 nan 8.270 nan 0.000 0.459 5 P HA 0.126 nan 4.420 nan 0.000 0.275 5 P C -0.898 176.107 177.300 -0.490 0.000 1.228 5 P CA -0.191 62.739 63.100 -0.284 0.000 0.786 5 P CB 0.885 32.434 31.700 -0.250 0.000 0.927 6 R N 1.834 121.975 120.500 -0.599 0.000 2.732 6 R HA 0.655 4.995 4.340 0.000 0.000 0.278 6 R C -0.489 175.298 176.300 -0.855 0.000 0.976 6 R CA -0.817 54.964 56.100 -0.532 0.000 0.963 6 R CB 0.468 30.632 30.300 -0.226 0.000 1.150 6 R HN 0.425 nan 8.270 nan 0.000 0.478 7 F N 1.036 121.003 119.950 0.028 0.000 2.539 7 F HA 0.446 4.973 4.527 -0.000 0.000 0.318 7 F C -0.344 175.490 175.800 0.056 0.000 1.135 7 F CA -0.957 57.064 58.000 0.035 0.000 0.915 7 F CB 1.544 40.638 39.000 0.157 0.000 1.176 7 F HN 0.132 nan 8.300 nan 0.000 0.440 8 L N 4.242 125.531 121.223 0.111 0.000 2.346 8 L HA 0.551 4.891 4.340 0.000 0.000 0.276 8 L C -1.594 175.448 176.870 0.287 0.000 1.006 8 L CA -0.724 54.199 54.840 0.137 0.000 0.817 8 L CB 1.845 43.908 42.059 0.007 0.000 1.272 8 L HN 0.765 nan 8.230 nan 0.000 0.421 9 W N 6.798 128.177 121.300 0.132 0.000 2.619 9 W HA 0.504 5.164 4.660 0.000 0.000 0.327 9 W C -1.641 174.943 176.519 0.109 0.000 1.027 9 W CA -0.517 56.929 57.345 0.169 0.000 1.233 9 W CB 1.762 31.335 29.460 0.188 0.000 1.370 9 W HN 0.596 nan 8.180 nan 0.000 0.453 10 Q N 4.428 123.883 119.800 -0.573 0.000 2.377 10 Q HA 0.600 4.941 4.340 0.000 0.000 0.271 10 Q C -1.569 173.985 176.000 -0.743 0.000 1.077 10 Q CA -1.203 54.314 55.803 -0.477 0.000 0.820 10 Q CB 3.431 32.014 28.738 -0.259 0.000 1.347 10 Q HN 0.418 nan 8.270 nan 0.000 0.444 11 L N 1.497 122.465 121.223 -0.426 0.000 2.438 11 L HA 0.516 4.856 4.340 0.000 0.000 0.270 11 L C -1.829 174.866 176.870 -0.293 0.000 0.972 11 L CA -0.161 54.443 54.840 -0.393 0.000 0.831 11 L CB 1.737 43.681 42.059 -0.192 0.000 1.273 11 L HN 0.492 nan 8.230 nan 0.000 0.405 12 K N 5.235 125.397 120.400 -0.398 0.000 2.443 12 K HA 0.561 4.881 4.320 0.000 0.000 0.252 12 K C -1.681 174.688 176.600 -0.386 0.000 0.933 12 K CA -0.329 55.813 56.287 -0.241 0.000 0.792 12 K CB 2.127 34.558 32.500 -0.115 0.000 1.185 12 K HN 0.341 nan 8.250 nan 0.000 0.425 13 F N 2.089 122.081 119.950 0.071 0.000 2.382 13 F HA 0.247 4.774 4.527 0.000 0.000 0.361 13 F C 0.106 175.984 175.800 0.130 0.000 1.109 13 F CA -0.714 57.355 58.000 0.116 0.000 1.031 13 F CB 1.380 40.460 39.000 0.133 0.000 1.234 13 F HN 0.311 nan 8.300 nan 0.000 0.445 14 E N 2.637 122.954 120.200 0.194 0.000 2.156 14 E HA 0.419 4.769 4.350 0.000 0.000 0.279 14 E C -1.109 175.419 176.600 -0.121 0.000 0.965 14 E CA -0.663 55.739 56.400 0.004 0.000 0.789 14 E CB 1.530 31.224 29.700 -0.010 0.000 1.098 14 E HN 0.440 nan 8.360 nan 0.000 0.397 15 c N 3.838 122.269 118.600 -0.281 0.000 2.281 15 c HA 0.295 4.865 4.570 0.000 0.000 0.325 15 c C -0.208 173.393 174.090 -0.814 0.000 1.282 15 c CA -0.707 55.359 56.329 -0.440 0.000 1.640 15 c CB -0.450 41.848 42.510 -0.352 0.000 2.288 15 c HN 0.680 nan 8.230 nan 0.000 0.507 16 H N 2.824 121.600 119.070 -0.490 0.000 2.476 16 H HA 0.446 5.002 4.556 0.000 0.000 0.328 16 H C -0.887 173.977 175.328 -0.775 0.000 1.073 16 H CA -0.052 55.701 56.048 -0.492 0.000 1.229 16 H CB 1.062 30.701 29.762 -0.205 0.000 1.432 16 H HN 0.503 nan 8.280 nan 0.000 0.477 17 F N 3.013 122.742 119.950 -0.369 0.000 2.495 17 F HA 0.405 4.932 4.527 0.000 0.000 0.327 17 F C -0.437 175.007 175.800 -0.593 0.000 1.103 17 F CA -0.817 57.007 58.000 -0.292 0.000 0.949 17 F CB 1.161 40.133 39.000 -0.047 0.000 1.142 17 F HN 0.285 nan 8.300 nan 0.000 0.457 18 F N 0.266 120.332 119.950 0.193 0.000 2.547 18 F HA 0.379 4.906 4.527 0.000 0.000 0.316 18 F C 0.011 175.855 175.800 0.075 0.000 1.121 18 F CA -1.791 56.277 58.000 0.114 0.000 0.911 18 F CB 1.522 40.562 39.000 0.067 0.000 1.179 18 F HN 0.561 nan 8.300 nan 0.000 0.443 19 N N 2.300 121.129 118.700 0.215 0.000 2.641 19 N HA -0.109 4.631 4.740 0.000 0.000 0.267 19 N C 0.641 176.193 175.510 0.070 0.000 1.087 19 N CA 0.490 53.612 53.050 0.121 0.000 0.731 19 N CB -0.577 37.976 38.487 0.109 0.000 0.886 19 N HN 1.288 nan 8.380 nan 0.000 0.547 20 G N 0.434 109.258 108.800 0.040 0.000 2.557 20 G HA2 -0.413 3.547 3.960 0.000 0.000 0.292 20 G HA3 -0.413 3.547 3.960 0.000 0.000 0.292 20 G C 0.475 175.251 174.900 -0.206 0.000 1.162 20 G CA 1.083 46.141 45.100 -0.069 0.000 0.964 20 G HN 0.997 nan 8.290 nan 0.000 0.541 21 T N -2.157 112.271 114.554 -0.209 0.000 3.288 21 T HA 0.572 4.922 4.350 0.000 0.000 0.293 21 T C 1.174 175.884 174.700 0.017 0.000 1.008 21 T CA 1.001 63.015 62.100 -0.143 0.000 0.929 21 T CB 1.066 69.731 68.868 -0.339 0.000 1.152 21 T HN 0.607 nan 8.240 nan 0.000 0.517 22 E N 1.391 121.616 120.200 0.042 0.000 2.049 22 E HA -0.053 4.297 4.350 0.000 0.000 0.198 22 E C 0.972 177.624 176.600 0.086 0.000 1.007 22 E CA 0.792 57.225 56.400 0.055 0.000 0.809 22 E CB 0.164 29.899 29.700 0.058 0.000 0.749 22 E HN 0.145 nan 8.360 nan 0.000 0.450 23 R N 0.677 121.275 120.500 0.164 0.000 2.393 23 R HA 0.381 4.721 4.340 0.000 0.000 0.315 23 R C -1.536 174.979 176.300 0.358 0.000 0.952 23 R CA -0.453 55.752 56.100 0.175 0.000 0.842 23 R CB 1.478 31.803 30.300 0.041 0.000 1.163 23 R HN -0.089 nan 8.270 nan 0.000 0.450 24 V N 4.459 124.501 119.914 0.213 0.000 2.735 24 V HA 0.585 4.705 4.120 0.000 0.000 0.310 24 V C -0.276 175.900 176.094 0.138 0.000 1.061 24 V CA -0.931 61.456 62.300 0.146 0.000 0.913 24 V CB 2.441 34.284 31.823 0.033 0.000 1.005 24 V HN 0.647 nan 8.190 nan 0.000 0.428 25 R N 3.482 124.074 120.500 0.153 0.000 2.538 25 R HA 0.698 5.038 4.340 0.000 0.000 0.292 25 R C -2.067 174.332 176.300 0.165 0.000 1.008 25 R CA -0.672 55.527 56.100 0.166 0.000 0.896 25 R CB 1.774 32.208 30.300 0.223 0.000 1.187 25 R HN 0.606 nan 8.270 nan 0.000 0.440 26 L N 4.880 126.204 121.223 0.168 0.000 2.295 26 L HA 0.483 4.823 4.340 0.000 0.000 0.285 26 L C -1.540 175.477 176.870 0.245 0.000 1.035 26 L CA -0.516 54.456 54.840 0.220 0.000 0.806 26 L CB 1.597 43.820 42.059 0.274 0.000 1.214 26 L HN 0.575 nan 8.230 nan 0.000 0.426 27 L N 5.411 126.787 121.223 0.255 0.000 2.345 27 L HA 0.430 4.771 4.340 0.000 0.000 0.274 27 L C -0.627 176.340 176.870 0.163 0.000 0.999 27 L CA -0.206 54.753 54.840 0.199 0.000 0.849 27 L CB 1.544 43.734 42.059 0.219 0.000 1.220 27 L HN 0.782 nan 8.230 nan 0.000 0.422 28 E N 6.301 126.596 120.200 0.159 0.000 2.081 28 E HA 0.415 4.765 4.350 0.000 0.000 0.276 28 E C -0.781 175.794 176.600 -0.043 0.000 0.950 28 E CA -0.636 55.759 56.400 -0.009 0.000 0.776 28 E CB 0.861 30.624 29.700 0.106 0.000 1.094 28 E HN 0.524 nan 8.360 nan 0.000 0.402 29 R N 2.961 123.363 120.500 -0.164 0.000 2.750 29 R HA 0.545 4.885 4.340 0.000 0.000 0.281 29 R C -1.197 174.994 176.300 -0.181 0.000 0.972 29 R CA -0.784 55.266 56.100 -0.084 0.000 0.912 29 R CB 1.000 31.279 30.300 -0.035 0.000 1.187 29 R HN 0.363 nan 8.270 nan 0.000 0.464 30 C N 2.861 122.106 119.300 -0.091 0.000 2.319 30 C HA 0.594 5.054 4.460 0.000 0.000 0.335 30 C C -0.217 174.596 174.990 -0.295 0.000 1.274 30 C CA -0.580 58.276 59.018 -0.270 0.000 1.806 30 C CB -0.200 27.587 27.740 0.079 0.000 2.329 30 C HN 0.680 nan 8.230 nan 0.000 0.524 31 I N 3.573 123.817 120.570 -0.544 0.000 2.418 31 I HA 0.292 4.462 4.170 0.000 0.000 0.287 31 I C -0.508 175.516 176.117 -0.155 0.000 1.008 31 I CA -0.386 60.760 61.300 -0.258 0.000 1.104 31 I CB 0.725 38.605 38.000 -0.199 0.000 1.264 31 I HN 0.580 nan 8.210 nan 0.000 0.438 32 Y N 7.697 128.011 120.300 0.023 0.000 2.328 32 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 32 Y C 1.039 177.019 175.900 0.133 0.000 1.008 32 Y CA -0.282 57.955 58.100 0.227 0.000 1.129 32 Y CB 0.414 39.065 38.460 0.318 0.000 1.185 32 Y HN 0.756 nan 8.280 nan 0.000 0.476 33 N N 2.889 121.372 118.700 -0.362 0.000 2.394 33 N HA -0.387 4.353 4.740 0.000 0.000 0.164 33 N C 0.417 175.843 175.510 -0.140 0.000 0.420 33 N CA 2.130 54.983 53.050 -0.327 0.000 1.547 33 N CB -0.814 37.391 38.487 -0.469 0.000 1.343 33 N HN 0.847 nan 8.380 nan 0.000 0.403 34 Q N 1.681 121.424 119.800 -0.095 0.000 2.084 34 Q HA 0.278 4.618 4.340 0.000 0.000 0.230 34 Q C -1.080 174.912 176.000 -0.012 0.000 0.806 34 Q CA 0.055 55.828 55.803 -0.049 0.000 1.083 34 Q CB 0.685 29.396 28.738 -0.044 0.000 1.208 34 Q HN 0.431 nan 8.270 nan 0.000 0.462 35 E N 0.921 121.132 120.200 0.018 0.000 2.241 35 E HA 0.143 4.493 4.350 0.000 0.000 0.263 35 E C -1.368 175.273 176.600 0.069 0.000 0.882 35 E CA -0.368 56.064 56.400 0.053 0.000 0.769 35 E CB 1.522 31.276 29.700 0.091 0.000 1.185 35 E HN 0.207 nan 8.360 nan 0.000 0.415 36 E N 2.498 122.723 120.200 0.042 0.000 2.384 36 E HA 0.033 4.383 4.350 0.000 0.000 0.266 36 E C 0.146 176.798 176.600 0.087 0.000 1.012 36 E CA 0.471 56.895 56.400 0.040 0.000 0.901 36 E CB 0.787 30.502 29.700 0.025 0.000 0.967 36 E HN 0.597 nan 8.360 nan 0.000 0.435 37 S N 2.944 118.716 115.700 0.120 0.000 2.691 37 S HA 0.137 4.607 4.470 0.000 0.000 0.241 37 S C 0.442 175.139 174.600 0.162 0.000 1.077 37 S CA 0.326 58.617 58.200 0.152 0.000 0.900 37 S CB 0.195 63.520 63.200 0.210 0.000 0.805 37 S HN 0.358 nan 8.310 nan 0.000 0.529 38 V N 0.772 120.815 119.914 0.214 0.000 3.102 38 V HA 0.916 5.036 4.120 0.000 0.000 0.312 38 V C -0.857 175.417 176.094 0.300 0.000 1.135 38 V CA -1.265 61.208 62.300 0.289 0.000 1.022 38 V CB 1.568 33.644 31.823 0.422 0.000 1.056 38 V HN 0.887 nan 8.190 nan 0.000 0.436 39 R N 0.919 121.635 120.500 0.359 0.000 2.709 39 R HA 0.696 5.036 4.340 0.000 0.000 0.270 39 R C -2.296 174.142 176.300 0.229 0.000 1.038 39 R CA -0.702 55.558 56.100 0.267 0.000 0.872 39 R CB 1.588 31.961 30.300 0.121 0.000 1.259 39 R HN 0.766 nan 8.270 nan 0.000 0.473 40 F N 1.896 121.793 119.950 -0.088 0.000 2.460 40 F HA 0.441 4.968 4.527 0.000 0.000 0.341 40 F C -1.238 174.475 175.800 -0.146 0.000 1.130 40 F CA -0.692 57.105 58.000 -0.338 0.000 0.962 40 F CB 1.854 40.416 39.000 -0.730 0.000 1.171 40 F HN 0.630 nan 8.300 nan 0.000 0.436 41 D N 3.467 123.458 120.400 -0.682 0.000 2.349 41 D HA 0.150 4.790 4.640 0.000 0.000 0.232 41 D C 0.986 176.868 176.300 -0.696 0.000 1.071 41 D CA 0.067 53.805 54.000 -0.436 0.000 0.832 41 D CB 1.988 42.631 40.800 -0.261 0.000 1.086 41 D HN 0.624 nan 8.370 nan 0.000 0.504 42 S N 2.601 118.096 115.700 -0.341 0.000 2.402 42 S HA -0.205 4.265 4.470 0.000 0.000 0.233 42 S C 1.149 175.648 174.600 -0.169 0.000 1.030 42 S CA 0.942 59.046 58.200 -0.160 0.000 1.003 42 S CB 0.019 63.287 63.200 0.113 0.000 0.813 42 S HN 0.517 nan 8.310 nan 0.000 0.477 43 D N 0.789 121.096 120.400 -0.155 0.000 2.264 43 D HA 0.025 4.665 4.640 0.000 0.000 0.208 43 D C 1.812 178.022 176.300 -0.149 0.000 0.966 43 D CA 0.851 54.779 54.000 -0.119 0.000 0.864 43 D CB 0.121 40.860 40.800 -0.102 0.000 0.933 43 D HN 0.420 nan 8.370 nan 0.000 0.499 44 V N -0.523 119.247 119.914 -0.241 0.000 2.672 44 V HA 0.162 4.282 4.120 0.000 0.000 0.242 44 V C 1.859 177.816 176.094 -0.228 0.000 1.059 44 V CA 1.151 63.317 62.300 -0.222 0.000 1.081 44 V CB 0.346 32.020 31.823 -0.248 0.000 0.752 44 V HN 0.327 nan 8.190 nan 0.000 0.472 45 G N 1.084 109.644 108.800 -0.401 0.000 2.176 45 G HA2 -0.189 3.771 3.960 0.000 0.000 0.232 45 G HA3 -0.189 3.771 3.960 0.000 0.000 0.232 45 G C 0.034 174.894 174.900 -0.066 0.000 0.986 45 G CA 0.324 45.306 45.100 -0.196 0.000 0.643 45 G HN 0.741 nan 8.290 nan 0.000 0.522 46 E N -1.427 118.597 120.200 -0.294 0.000 2.409 46 E HA 0.535 4.885 4.350 0.000 0.000 0.280 46 E C -0.878 175.711 176.600 -0.019 0.000 1.079 46 E CA -1.410 55.026 56.400 0.060 0.000 0.840 46 E CB 0.536 30.329 29.700 0.155 0.000 1.309 46 E HN 0.132 nan 8.360 nan 0.000 0.447 47 Y N 0.854 121.362 120.300 0.347 0.000 2.610 47 Y HA 0.227 4.777 4.550 0.000 0.000 0.332 47 Y C 0.395 176.400 175.900 0.174 0.000 1.201 47 Y CA 0.306 58.596 58.100 0.317 0.000 1.465 47 Y CB 0.578 39.306 38.460 0.445 0.000 1.283 47 Y HN 0.184 nan 8.280 nan 0.000 0.563 48 R N 1.799 122.466 120.500 0.278 0.000 2.533 48 R HA 0.569 4.909 4.340 0.000 0.000 0.288 48 R C -0.760 175.643 176.300 0.172 0.000 1.039 48 R CA -1.262 54.936 56.100 0.164 0.000 0.909 48 R CB 1.613 31.956 30.300 0.072 0.000 1.195 48 R HN 0.735 nan 8.270 nan 0.000 0.438 49 A N 1.620 124.520 122.820 0.134 0.000 2.425 49 A HA 0.288 4.608 4.320 0.000 0.000 0.242 49 A C 1.194 178.832 177.584 0.091 0.000 1.077 49 A CA 0.051 52.157 52.037 0.114 0.000 0.781 49 A CB 0.435 19.479 19.000 0.073 0.000 1.020 49 A HN 0.657 nan 8.150 nan 0.000 0.494 50 V N -0.372 119.595 119.914 0.090 0.000 3.455 50 V HA 0.276 4.396 4.120 0.000 0.000 0.250 50 V C 0.713 176.842 176.094 0.059 0.000 1.230 50 V CA 1.545 63.886 62.300 0.068 0.000 1.105 50 V CB -0.575 31.288 31.823 0.068 0.000 0.850 50 V HN 1.260 nan 8.190 nan 0.000 0.461 51 T N -3.655 110.939 114.554 0.067 0.000 2.907 51 T HA 0.478 4.828 4.350 0.000 0.000 0.290 51 T C 0.658 175.387 174.700 0.049 0.000 1.066 51 T CA -0.175 61.960 62.100 0.059 0.000 1.012 51 T CB 2.090 71.001 68.868 0.073 0.000 1.184 51 T HN 0.086 nan 8.240 nan 0.000 0.522 52 E N 0.526 120.748 120.200 0.037 0.000 2.070 52 E HA -0.104 4.246 4.350 0.000 0.000 0.197 52 E C 2.034 178.642 176.600 0.012 0.000 1.004 52 E CA 1.360 57.772 56.400 0.021 0.000 0.805 52 E CB -0.614 29.095 29.700 0.015 0.000 0.744 52 E HN 0.661 nan 8.360 nan 0.000 0.451 53 L N 0.159 121.394 121.223 0.020 0.000 2.447 53 L HA -0.125 4.215 4.340 0.000 0.000 0.225 53 L C 2.283 179.154 176.870 0.002 0.000 1.148 53 L CA 0.980 55.820 54.840 -0.000 0.000 0.808 53 L CB -0.513 41.553 42.059 0.012 0.000 0.928 53 L HN 0.161 nan 8.230 nan 0.000 0.448 54 G N -0.499 108.320 108.800 0.033 0.000 2.426 54 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 54 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 54 G C 1.603 176.494 174.900 -0.015 0.000 1.156 54 G CA -0.011 45.114 45.100 0.041 0.000 0.802 54 G HN 0.231 nan 8.290 nan 0.000 0.534 55 R N 1.139 121.635 120.500 -0.008 0.000 2.191 55 R HA -0.208 4.132 4.340 0.000 0.000 0.248 55 R C 0.002 176.259 176.300 -0.072 0.000 1.127 55 R CA 2.321 58.408 56.100 -0.021 0.000 0.943 55 R CB -1.726 28.565 30.300 -0.015 0.000 0.891 55 R HN 0.330 nan 8.270 nan 0.000 0.439 56 P HA -0.175 nan 4.420 nan 0.000 0.216 56 P C 0.456 177.599 177.300 -0.262 0.000 1.157 56 P CA 1.553 64.557 63.100 -0.160 0.000 0.880 56 P CB -0.099 31.495 31.700 -0.178 0.000 0.791 57 D N -0.679 119.486 120.400 -0.393 0.000 2.117 57 D HA -0.100 4.540 4.640 0.000 0.000 0.198 57 D C 2.024 177.870 176.300 -0.756 0.000 0.982 57 D CA 1.535 55.010 54.000 -0.876 0.000 0.828 57 D CB -0.779 39.422 40.800 -0.999 0.000 0.967 57 D HN 0.096 nan 8.370 nan 0.000 0.464 58 A N 1.175 123.852 122.820 -0.239 0.000 1.902 58 A HA -0.223 4.097 4.320 0.000 0.000 0.217 58 A C 2.143 179.757 177.584 0.050 0.000 1.181 58 A CA 1.715 53.793 52.037 0.068 0.000 0.623 58 A CB -0.585 18.513 19.000 0.164 0.000 0.818 58 A HN 0.231 nan 8.150 nan 0.000 0.443 59 E N -1.626 118.563 120.200 -0.018 0.000 2.031 59 E HA -0.235 4.115 4.350 0.000 0.000 0.193 59 E C 1.904 178.517 176.600 0.021 0.000 0.994 59 E CA 1.504 57.914 56.400 0.016 0.000 0.800 59 E CB -0.336 29.364 29.700 0.001 0.000 0.752 59 E HN 0.678 nan 8.360 nan 0.000 0.447 60 Y N 0.203 120.381 120.300 -0.203 0.000 2.114 60 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 60 Y C 1.900 177.763 175.900 -0.063 0.000 1.143 60 Y CA 1.833 59.816 58.100 -0.195 0.000 1.135 60 Y CB -0.528 37.721 38.460 -0.352 0.000 0.980 60 Y HN 0.217 nan 8.280 nan 0.000 0.499 61 W N 0.648 121.801 121.300 -0.246 0.000 2.358 61 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 61 W C 2.145 178.575 176.519 -0.149 0.000 1.208 61 W CA 1.245 58.372 57.345 -0.363 0.000 1.274 61 W CB -1.539 27.570 29.460 -0.584 0.000 1.138 61 W HN 0.171 nan 8.180 nan 0.000 0.515 62 N N 0.374 119.215 118.700 0.235 0.000 2.348 62 N HA -0.147 4.593 4.740 0.000 0.000 0.185 62 N C 1.697 177.272 175.510 0.108 0.000 1.019 62 N CA 1.800 54.992 53.050 0.236 0.000 0.880 62 N CB -0.608 38.016 38.487 0.229 0.000 0.965 62 N HN 0.148 nan 8.380 nan 0.000 0.437 63 S N -1.040 114.673 115.700 0.021 0.000 2.603 63 S HA 0.106 4.576 4.470 0.000 0.000 0.220 63 S C 0.670 175.248 174.600 -0.037 0.000 0.967 63 S CA -0.044 58.152 58.200 -0.007 0.000 0.920 63 S CB 0.224 63.413 63.200 -0.018 0.000 0.773 63 S HN -0.005 nan 8.310 nan 0.000 0.529 64 Q N 2.027 121.798 119.800 -0.049 0.000 2.569 64 Q HA 0.404 4.744 4.340 0.000 0.000 0.226 64 Q C 0.952 176.954 176.000 0.003 0.000 1.136 64 Q CA -0.172 55.600 55.803 -0.051 0.000 0.947 64 Q CB 1.150 29.828 28.738 -0.099 0.000 1.218 64 Q HN 0.482 nan 8.270 nan 0.000 0.547 65 K N 2.037 122.444 120.400 0.011 0.000 2.059 65 K HA -0.266 4.054 4.320 0.000 0.000 0.212 65 K C 0.924 177.533 176.600 0.015 0.000 1.050 65 K CA 2.183 58.484 56.287 0.023 0.000 0.927 65 K CB 0.200 32.712 32.500 0.019 0.000 0.714 65 K HN 0.711 nan 8.250 nan 0.000 0.447 66 D N 0.918 121.318 120.400 0.000 0.000 2.123 66 D HA -0.229 4.411 4.640 0.000 0.000 0.196 66 D C 2.142 178.430 176.300 -0.020 0.000 0.992 66 D CA 1.037 55.032 54.000 -0.009 0.000 0.833 66 D CB -0.508 40.284 40.800 -0.014 0.000 0.954 66 D HN 0.251 nan 8.370 nan 0.000 0.455 67 L N 0.736 121.946 121.223 -0.023 0.000 2.017 67 L HA -0.082 4.258 4.340 0.000 0.000 0.208 67 L C 2.507 179.357 176.870 -0.033 0.000 1.073 67 L CA 1.324 56.140 54.840 -0.040 0.000 0.745 67 L CB -0.751 41.286 42.059 -0.038 0.000 0.894 67 L HN 0.008 nan 8.230 nan 0.000 0.432 68 L N -0.573 120.668 121.223 0.029 0.000 2.046 68 L HA -0.217 4.123 4.340 0.000 0.000 0.208 68 L C 2.577 179.455 176.870 0.013 0.000 1.077 68 L CA 1.595 56.466 54.840 0.051 0.000 0.747 68 L CB -0.683 41.455 42.059 0.132 0.000 0.896 68 L HN 0.405 nan 8.230 nan 0.000 0.432 69 E N -0.508 119.699 120.200 0.013 0.000 2.110 69 E HA -0.267 4.083 4.350 0.000 0.000 0.193 69 E C 2.110 178.698 176.600 -0.020 0.000 0.988 69 E CA 0.817 57.223 56.400 0.010 0.000 0.804 69 E CB -0.152 29.554 29.700 0.009 0.000 0.745 69 E HN 0.427 nan 8.360 nan 0.000 0.458 70 Q N 1.416 121.183 119.800 -0.055 0.000 1.993 70 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 70 Q C 2.187 178.108 176.000 -0.131 0.000 0.984 70 Q CA 1.426 57.177 55.803 -0.086 0.000 0.837 70 Q CB -0.080 28.593 28.738 -0.109 0.000 0.902 70 Q HN 0.133 nan 8.270 nan 0.000 0.423 71 R N 0.389 120.745 120.500 -0.240 0.000 2.103 71 R HA -0.113 4.227 4.340 0.000 0.000 0.242 71 R C 2.292 178.473 176.300 -0.199 0.000 1.142 71 R CA 1.392 57.222 56.100 -0.450 0.000 0.960 71 R CB -0.678 28.948 30.300 -1.123 0.000 0.858 71 R HN 0.378 nan 8.270 nan 0.000 0.439 72 R N 0.142 120.628 120.500 -0.025 0.000 2.152 72 R HA -0.036 4.304 4.340 0.000 0.000 0.232 72 R C 1.974 178.329 176.300 0.091 0.000 1.117 72 R CA 1.359 57.545 56.100 0.144 0.000 0.981 72 R CB -0.231 30.153 30.300 0.141 0.000 0.870 72 R HN 0.198 nan 8.270 nan 0.000 0.451 73 A N 0.776 123.619 122.820 0.038 0.000 2.147 73 A HA 0.254 4.574 4.320 0.000 0.000 0.211 73 A C 2.247 179.864 177.584 0.055 0.000 1.160 73 A CA 0.680 52.743 52.037 0.042 0.000 0.781 73 A CB -0.040 18.973 19.000 0.021 0.000 0.842 73 A HN 0.279 nan 8.150 nan 0.000 0.475 74 A N -0.198 122.645 122.820 0.038 0.000 1.958 74 A HA -0.156 4.164 4.320 0.000 0.000 0.221 74 A C 2.166 179.854 177.584 0.174 0.000 1.178 74 A CA 1.838 53.923 52.037 0.080 0.000 0.642 74 A CB -1.130 17.871 19.000 0.002 0.000 0.816 74 A HN 0.686 nan 8.150 nan 0.000 0.453 75 V N -0.021 119.985 119.914 0.153 0.000 2.439 75 V HA -0.300 3.820 4.120 0.000 0.000 0.253 75 V C 1.907 178.087 176.094 0.143 0.000 1.074 75 V CA 2.780 65.169 62.300 0.147 0.000 1.076 75 V CB -0.454 31.442 31.823 0.121 0.000 0.664 75 V HN 0.612 nan 8.190 nan 0.000 0.461 76 D N -1.232 119.244 120.400 0.127 0.000 2.652 76 D HA -0.034 4.606 4.640 0.000 0.000 0.261 76 D C 2.200 178.583 176.300 0.138 0.000 1.024 76 D CA 1.645 55.717 54.000 0.120 0.000 0.958 76 D CB -0.253 40.599 40.800 0.086 0.000 1.113 76 D HN 0.619 nan 8.370 nan 0.000 0.471 77 T N -1.317 113.304 114.554 0.112 0.000 2.929 77 T HA -0.188 4.162 4.350 0.000 0.000 0.271 77 T C 1.819 176.603 174.700 0.140 0.000 1.085 77 T CA 0.956 63.108 62.100 0.086 0.000 1.125 77 T CB -0.193 68.692 68.868 0.028 0.000 0.874 77 T HN 0.126 nan 8.240 nan 0.000 0.494 78 Y N -0.083 120.246 120.300 0.048 0.000 2.624 78 Y HA 0.287 4.837 4.550 0.000 0.000 0.260 78 Y C 2.626 178.631 175.900 0.175 0.000 1.090 78 Y CA -0.438 57.701 58.100 0.065 0.000 1.347 78 Y CB -0.377 38.075 38.460 -0.013 0.000 1.349 78 Y HN 0.215 nan 8.280 nan 0.000 0.502 79 c N 2.033 120.667 118.600 0.056 0.000 2.396 79 c HA -0.179 4.391 4.570 0.000 0.000 0.281 79 c C 2.700 176.977 174.090 0.312 0.000 1.208 79 c CA 1.754 58.130 56.329 0.079 0.000 1.754 79 c CB -1.229 41.332 42.510 0.084 0.000 2.044 79 c HN 0.532 nan 8.230 nan 0.000 0.449 80 R N -0.519 120.156 120.500 0.291 0.000 2.159 80 R HA -0.155 4.185 4.340 0.000 0.000 0.237 80 R C 2.020 178.420 176.300 0.167 0.000 1.131 80 R CA 1.778 58.020 56.100 0.236 0.000 0.982 80 R CB -0.645 29.744 30.300 0.148 0.000 0.868 80 R HN 0.760 nan 8.270 nan 0.000 0.453 81 H N 1.238 120.359 119.070 0.085 0.000 2.276 81 H HA -0.030 4.526 4.556 0.000 0.000 0.301 81 H C 1.784 177.128 175.328 0.028 0.000 1.073 81 H CA 1.902 57.981 56.048 0.051 0.000 1.311 81 H CB -0.039 29.753 29.762 0.050 0.000 1.379 81 H HN 0.056 nan 8.280 nan 0.000 0.494 82 N N -0.158 118.574 118.700 0.053 0.000 2.149 82 N HA -0.210 4.530 4.740 0.000 0.000 0.188 82 N C 1.769 177.204 175.510 -0.126 0.000 1.019 82 N CA 1.348 54.362 53.050 -0.061 0.000 0.857 82 N CB -0.843 37.590 38.487 -0.091 0.000 0.997 82 N HN 0.454 nan 8.380 nan 0.000 0.426 83 Y N 1.500 121.677 120.300 -0.205 0.000 2.151 83 Y HA -0.175 4.376 4.550 0.000 0.000 0.284 83 Y C 2.326 178.025 175.900 -0.335 0.000 1.166 83 Y CA 1.870 59.736 58.100 -0.390 0.000 1.163 83 Y CB -0.708 37.357 38.460 -0.659 0.000 0.974 83 Y HN 0.043 nan 8.280 nan 0.000 0.511 84 G N -0.776 108.015 108.800 -0.015 0.000 2.414 84 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 84 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 84 G C 1.759 176.544 174.900 -0.191 0.000 1.188 84 G CA 1.383 46.438 45.100 -0.075 0.000 0.783 84 G HN 0.337 nan 8.290 nan 0.000 0.537 85 V N 1.440 121.198 119.914 -0.259 0.000 2.250 85 V HA -0.192 3.928 4.120 0.000 0.000 0.253 85 V C 2.842 178.823 176.094 -0.189 0.000 1.065 85 V CA 2.265 64.445 62.300 -0.201 0.000 1.039 85 V CB -0.946 30.767 31.823 -0.184 0.000 0.647 85 V HN 0.480 nan 8.190 nan 0.000 0.446 86 G N -1.432 107.144 108.800 -0.374 0.000 3.088 86 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 86 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 86 G C 1.235 175.597 174.900 -0.896 0.000 1.159 86 G CA 0.555 45.157 45.100 -0.829 0.000 0.760 86 G HN 0.612 nan 8.290 nan 0.000 0.550 87 E N 1.906 121.771 120.200 -0.557 0.000 2.108 87 E HA -0.321 4.029 4.350 0.000 0.000 0.203 87 E C 2.561 178.964 176.600 -0.329 0.000 1.022 87 E CA 2.291 58.420 56.400 -0.452 0.000 0.823 87 E CB -0.293 29.260 29.700 -0.246 0.000 0.744 87 E HN 0.449 nan 8.360 nan 0.000 0.456 88 S N 0.182 115.750 115.700 -0.221 0.000 2.370 88 S HA -0.205 4.265 4.470 0.000 0.000 0.226 88 S C 1.781 176.361 174.600 -0.032 0.000 1.033 88 S CA 1.365 59.521 58.200 -0.072 0.000 1.011 88 S CB -0.832 62.387 63.200 0.032 0.000 0.852 88 S HN 0.559 nan 8.310 nan 0.000 0.457 89 F N 1.943 121.800 119.950 -0.155 0.000 2.695 89 F HA 0.460 4.987 4.527 0.000 0.000 0.303 89 F C 1.597 177.239 175.800 -0.262 0.000 1.091 89 F CA 0.067 57.940 58.000 -0.213 0.000 1.300 89 F CB -0.657 38.180 39.000 -0.271 0.000 1.071 89 F HN 0.354 nan 8.300 nan 0.000 0.578 90 T N -2.778 111.514 114.554 -0.436 0.000 3.518 90 T HA 0.110 4.460 4.350 0.000 0.000 0.211 90 T C 1.642 176.334 174.700 -0.012 0.000 0.940 90 T CA 0.908 62.885 62.100 -0.204 0.000 1.307 90 T CB -0.859 67.822 68.868 -0.312 0.000 1.392 90 T HN -0.036 nan 8.240 nan 0.000 0.382 91 V N 2.877 122.696 119.914 -0.158 0.000 2.324 91 V HA -0.170 3.950 4.120 0.000 0.000 0.250 91 V C 2.842 178.944 176.094 0.014 0.000 1.060 91 V CA 1.888 64.141 62.300 -0.078 0.000 1.042 91 V CB -0.990 30.715 31.823 -0.197 0.000 0.650 91 V HN 0.533 nan 8.190 nan 0.000 0.450 92 Q N -0.082 119.706 119.800 -0.020 0.000 2.389 92 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 92 Q C 1.437 177.485 176.000 0.080 0.000 0.944 92 Q CA -0.020 55.797 55.803 0.024 0.000 0.908 92 Q CB -0.359 28.377 28.738 -0.003 0.000 1.002 92 Q HN 0.630 nan 8.270 nan 0.000 0.493 93 R N 1.989 122.549 120.500 0.101 0.000 2.485 93 R HA -0.033 4.307 4.340 0.000 0.000 0.304 93 R C -0.558 175.912 176.300 0.282 0.000 0.934 93 R CA 0.599 56.780 56.100 0.135 0.000 1.102 93 R CB 0.343 30.663 30.300 0.033 0.000 0.906 93 R HN -0.033 nan 8.270 nan 0.000 0.407 94 R N 3.812 124.450 120.500 0.230 0.000 2.538 94 R HA 0.361 4.701 4.340 0.000 0.000 0.292 94 R C -1.552 174.905 176.300 0.262 0.000 1.008 94 R CA -0.871 55.403 56.100 0.290 0.000 0.896 94 R CB 2.382 32.801 30.300 0.198 0.000 1.187 94 R HN 0.322 nan 8.270 nan 0.000 0.440 95 V N 2.299 122.417 119.914 0.340 0.000 2.447 95 V HA 0.181 4.301 4.120 0.000 0.000 0.292 95 V C 0.116 176.329 176.094 0.198 0.000 1.021 95 V CA -0.875 61.570 62.300 0.241 0.000 0.850 95 V CB 1.806 33.776 31.823 0.246 0.000 1.005 95 V HN 0.698 nan 8.190 nan 0.000 0.426 96 E N 7.130 127.407 120.200 0.128 0.000 2.465 96 E HA 0.118 4.468 4.350 0.000 0.000 0.260 96 E C -2.101 174.512 176.600 0.023 0.000 0.980 96 E CA -1.122 55.309 56.400 0.052 0.000 0.927 96 E CB 0.941 30.677 29.700 0.059 0.000 0.934 96 E HN 0.448 nan 8.360 nan 0.000 0.459 97 P HA 0.068 nan 4.420 nan 0.000 0.274 97 P C -1.238 176.079 177.300 0.029 0.000 1.231 97 P CA -0.145 62.956 63.100 0.002 0.000 0.790 97 P CB 0.747 32.279 31.700 -0.281 0.000 0.951 98 K N 1.952 122.405 120.400 0.089 0.000 2.334 98 K HA 0.368 4.688 4.320 0.000 0.000 0.265 98 K C -1.106 175.531 176.600 0.062 0.000 1.039 98 K CA -0.606 55.722 56.287 0.068 0.000 0.920 98 K CB 0.279 32.828 32.500 0.083 0.000 1.160 98 K HN 0.149 nan 8.250 nan 0.000 0.451 99 V N 3.704 123.635 119.914 0.028 0.000 2.394 99 V HA 0.522 4.642 4.120 0.000 0.000 0.282 99 V C 0.073 176.192 176.094 0.042 0.000 1.031 99 V CA -0.610 61.697 62.300 0.012 0.000 0.881 99 V CB 1.133 32.933 31.823 -0.040 0.000 0.982 99 V HN 0.937 nan 8.190 nan 0.000 0.451 100 T N 2.405 116.998 114.554 0.065 0.000 2.883 100 T HA 0.765 5.115 4.350 0.000 0.000 0.301 100 T C -1.386 173.378 174.700 0.107 0.000 1.158 100 T CA -0.557 61.611 62.100 0.113 0.000 1.007 100 T CB 2.068 71.034 68.868 0.163 0.000 1.186 100 T HN 0.361 nan 8.240 nan 0.000 0.499 101 V N 4.013 124.012 119.914 0.141 0.000 2.577 101 V HA 0.726 4.846 4.120 0.000 0.000 0.303 101 V C -1.257 174.887 176.094 0.083 0.000 1.042 101 V CA -0.878 61.459 62.300 0.062 0.000 0.872 101 V CB 1.100 33.007 31.823 0.140 0.000 0.998 101 V HN 1.022 nan 8.190 nan 0.000 0.423 102 Y N 4.481 124.734 120.300 -0.077 0.000 2.562 102 Y HA 0.893 5.443 4.550 0.000 0.000 0.345 102 Y C -2.969 172.752 175.900 -0.298 0.000 1.045 102 Y CA -2.908 55.109 58.100 -0.138 0.000 1.028 102 Y CB 1.814 40.259 38.460 -0.025 0.000 1.297 102 Y HN 0.427 nan 8.280 nan 0.000 0.463 103 P HA 0.392 nan 4.420 nan 0.000 0.279 103 P C -0.699 176.635 177.300 0.056 0.000 1.282 103 P CA -0.226 62.695 63.100 -0.298 0.000 0.788 103 P CB 1.902 33.334 31.700 -0.446 0.000 1.139 104 S N -1.779 113.971 115.700 0.084 0.000 2.597 104 S HA 0.300 4.770 4.470 0.000 0.000 0.274 104 S C -1.745 172.912 174.600 0.096 0.000 1.132 104 S CA -0.860 57.427 58.200 0.144 0.000 0.835 104 S CB 0.821 64.079 63.200 0.097 0.000 1.092 104 S HN 0.316 nan 8.310 nan 0.000 0.457 105 K N 1.860 122.284 120.400 0.039 0.000 2.235 105 K HA 0.330 4.650 4.320 0.000 0.000 0.266 105 K C 0.771 177.353 176.600 -0.030 0.000 0.980 105 K CA -0.620 55.646 56.287 -0.036 0.000 0.849 105 K CB 1.535 33.969 32.500 -0.109 0.000 1.098 105 K HN 0.660 nan 8.250 nan 0.000 0.445 106 T N 2.259 116.791 114.554 -0.037 0.000 2.929 106 T HA -0.126 4.224 4.350 0.000 0.000 0.271 106 T C 0.028 174.710 174.700 -0.030 0.000 1.085 106 T CA 1.605 63.686 62.100 -0.032 0.000 1.125 106 T CB 0.172 69.018 68.868 -0.035 0.000 0.874 106 T HN 0.576 nan 8.240 nan 0.000 0.494 107 Q N -0.416 119.359 119.800 -0.041 0.000 2.462 107 Q HA 0.317 4.658 4.340 0.000 0.000 0.285 107 Q C -2.289 173.675 176.000 -0.060 0.000 1.035 107 Q CA -1.977 53.800 55.803 -0.042 0.000 0.799 107 Q CB 2.015 30.730 28.738 -0.038 0.000 1.452 107 Q HN -0.138 nan 8.270 nan 0.000 0.404 108 P HA -0.120 nan 4.420 nan 0.000 0.228 108 P C 0.455 177.701 177.300 -0.091 0.000 1.151 108 P CA 1.090 64.151 63.100 -0.065 0.000 0.770 108 P CB 0.416 32.089 31.700 -0.046 0.000 0.786 109 L N -1.886 119.284 121.223 -0.088 0.000 2.425 109 L HA 0.167 4.507 4.340 0.000 0.000 0.215 109 L C 1.637 178.417 176.870 -0.149 0.000 1.065 109 L CA 0.640 55.417 54.840 -0.105 0.000 0.842 109 L CB -1.220 40.800 42.059 -0.065 0.000 1.033 109 L HN -0.143 nan 8.230 nan 0.000 0.474 110 Q N 0.048 119.780 119.800 -0.115 0.000 2.540 110 Q HA 0.022 4.362 4.340 0.000 0.000 0.256 110 Q C -0.220 175.662 176.000 -0.197 0.000 1.084 110 Q CA 0.532 56.276 55.803 -0.098 0.000 0.956 110 Q CB 0.598 29.305 28.738 -0.052 0.000 1.303 110 Q HN 0.308 nan 8.270 nan 0.000 0.509 111 H N -0.924 118.095 119.070 -0.085 0.000 2.469 111 H HA 0.122 4.678 4.556 0.000 0.000 0.289 111 H C -0.270 174.966 175.328 -0.154 0.000 1.595 111 H CA -0.259 55.715 56.048 -0.124 0.000 1.536 111 H CB 0.334 30.068 29.762 -0.047 0.000 1.726 111 H HN 0.536 nan 8.280 nan 0.000 0.794 112 H N 0.880 120.050 119.070 0.167 0.000 3.195 112 H HA 0.026 4.582 4.556 0.000 0.000 0.241 112 H C 0.826 176.142 175.328 -0.020 0.000 1.823 112 H CA -0.244 55.833 56.048 0.048 0.000 1.466 112 H CB -0.425 29.382 29.762 0.075 0.000 1.819 112 H HN 0.433 nan 8.280 nan 0.000 0.575 113 N N 1.277 120.004 118.700 0.044 0.000 2.004 113 N HA -0.114 4.626 4.740 0.000 0.000 0.196 113 N C 0.516 175.953 175.510 -0.122 0.000 1.064 113 N CA 0.930 53.963 53.050 -0.028 0.000 0.855 113 N CB 0.213 38.678 38.487 -0.037 0.000 1.056 113 N HN 0.383 nan 8.380 nan 0.000 0.423 114 L N -0.469 120.663 121.223 -0.151 0.000 2.334 114 L HA 0.587 4.927 4.340 0.000 0.000 0.272 114 L C -0.788 175.858 176.870 -0.373 0.000 1.020 114 L CA -0.737 53.940 54.840 -0.272 0.000 0.812 114 L CB 1.298 43.227 42.059 -0.216 0.000 1.264 114 L HN -0.020 nan 8.230 nan 0.000 0.439 115 L N 2.616 123.493 121.223 -0.577 0.000 2.322 115 L HA 0.591 4.931 4.340 0.000 0.000 0.279 115 L C -0.514 176.073 176.870 -0.472 0.000 1.036 115 L CA -0.893 53.537 54.840 -0.683 0.000 0.807 115 L CB 2.106 43.571 42.059 -0.990 0.000 1.226 115 L HN 0.446 nan 8.230 nan 0.000 0.433 116 V N 1.705 121.334 119.914 -0.475 0.000 2.459 116 V HA 0.229 4.349 4.120 0.000 0.000 0.295 116 V C -0.328 175.598 176.094 -0.280 0.000 1.029 116 V CA -0.609 61.430 62.300 -0.434 0.000 0.874 116 V CB 1.834 33.110 31.823 -0.911 0.000 0.985 116 V HN 0.862 nan 8.190 nan 0.000 0.438 117 c N 4.961 123.581 118.600 0.033 0.000 2.239 117 c HA 0.576 5.146 4.570 0.000 0.000 0.323 117 c C 0.766 174.826 174.090 -0.050 0.000 1.205 117 c CA -0.374 55.934 56.329 -0.035 0.000 1.584 117 c CB -0.161 42.231 42.510 -0.196 0.000 2.201 117 c HN 0.936 nan 8.230 nan 0.000 0.475 118 S N 4.868 120.558 115.700 -0.017 0.000 2.430 118 S HA 0.591 5.061 4.470 0.000 0.000 0.289 118 S C -0.519 174.133 174.600 0.086 0.000 1.143 118 S CA -0.365 57.889 58.200 0.089 0.000 1.067 118 S CB 0.337 63.674 63.200 0.230 0.000 0.964 118 S HN 0.694 nan 8.310 nan 0.000 0.485 119 V N 6.003 125.985 119.914 0.114 0.000 2.350 119 V HA 0.594 4.714 4.120 0.000 0.000 0.285 119 V C -0.097 176.208 176.094 0.351 0.000 1.014 119 V CA -0.600 61.786 62.300 0.142 0.000 0.831 119 V CB 0.956 32.788 31.823 0.015 0.000 1.000 119 V HN 0.971 nan 8.190 nan 0.000 0.433 120 S N 2.084 117.971 115.700 0.312 0.000 2.627 120 S HA 0.821 5.291 4.470 0.000 0.000 0.283 120 S C 0.681 175.420 174.600 0.232 0.000 1.127 120 S CA -0.228 58.129 58.200 0.262 0.000 0.863 120 S CB 1.822 65.106 63.200 0.141 0.000 1.121 120 S HN 1.970 nan 8.310 nan 0.000 0.479 121 G N 0.533 109.374 108.800 0.069 0.000 2.225 121 G HA2 -0.222 3.738 3.960 0.000 0.000 0.267 121 G HA3 -0.222 3.738 3.960 0.000 0.000 0.267 121 G C -0.227 174.753 174.900 0.133 0.000 1.024 121 G CA 0.721 45.857 45.100 0.060 0.000 0.784 121 G HN 1.342 nan 8.290 nan 0.000 0.507 122 F N -1.799 118.215 119.950 0.107 0.000 2.450 122 F HA 0.889 5.417 4.527 0.000 0.000 0.328 122 F C -0.210 175.784 175.800 0.324 0.000 1.068 122 F CA -2.597 55.438 58.000 0.060 0.000 1.007 122 F CB 1.192 40.043 39.000 -0.248 0.000 1.251 122 F HN 0.155 nan 8.300 nan 0.000 0.492 123 Y N 1.012 121.576 120.300 0.439 0.000 2.424 123 Y HA 0.434 4.984 4.550 0.000 0.000 0.323 123 Y C -3.004 173.201 175.900 0.509 0.000 1.174 123 Y CA -2.486 55.905 58.100 0.486 0.000 1.060 123 Y CB 2.038 40.744 38.460 0.410 0.000 1.314 123 Y HN 0.429 nan 8.280 nan 0.000 0.439 124 P HA 0.181 nan 4.420 nan 0.000 0.272 124 P C 0.512 177.546 177.300 -0.444 0.000 1.254 124 P CA 0.705 63.465 63.100 -0.567 0.000 0.795 124 P CB 0.787 32.273 31.700 -0.355 0.000 1.022 125 G N -0.743 107.332 108.800 -1.209 0.000 2.534 125 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 125 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 125 G C 0.659 175.295 174.900 -0.441 0.000 1.128 125 G CA 0.351 44.518 45.100 -1.555 0.000 0.784 125 G HN 0.560 nan 8.290 nan 0.000 0.542 126 S N 0.173 115.684 115.700 -0.316 0.000 2.443 126 S HA 0.511 4.981 4.470 0.000 0.000 0.284 126 S C -0.348 174.182 174.600 -0.118 0.000 1.206 126 S CA -0.463 57.626 58.200 -0.185 0.000 1.074 126 S CB -0.071 63.016 63.200 -0.189 0.000 0.963 126 S HN 0.252 nan 8.310 nan 0.000 0.501 127 I N 3.380 123.897 120.570 -0.090 0.000 3.102 127 I HA 0.531 4.701 4.170 0.000 0.000 0.310 127 I C -1.257 174.794 176.117 -0.109 0.000 1.246 127 I CA -0.680 60.551 61.300 -0.115 0.000 0.979 127 I CB 2.236 40.053 38.000 -0.305 0.000 1.267 127 I HN 0.532 nan 8.210 nan 0.000 0.451 128 E N 3.439 123.572 120.200 -0.111 0.000 2.256 128 E HA 0.551 4.901 4.350 0.000 0.000 0.268 128 E C -1.772 174.768 176.600 -0.101 0.000 0.877 128 E CA -0.587 55.762 56.400 -0.084 0.000 0.757 128 E CB 2.841 32.507 29.700 -0.057 0.000 1.183 128 E HN 0.351 nan 8.360 nan 0.000 0.418 129 V N 3.897 123.752 119.914 -0.099 0.000 2.569 129 V HA 0.638 4.758 4.120 0.000 0.000 0.301 129 V C -1.483 174.529 176.094 -0.137 0.000 1.044 129 V CA -0.470 61.748 62.300 -0.137 0.000 0.874 129 V CB 1.414 33.133 31.823 -0.174 0.000 1.002 129 V HN 0.633 nan 8.190 nan 0.000 0.424 130 R N 4.453 124.865 120.500 -0.145 0.000 2.740 130 R HA 0.585 4.925 4.340 0.000 0.000 0.282 130 R C -1.677 174.459 176.300 -0.273 0.000 0.969 130 R CA -0.401 55.589 56.100 -0.183 0.000 0.918 130 R CB 2.354 32.543 30.300 -0.185 0.000 1.175 130 R HN 0.741 nan 8.270 nan 0.000 0.464 131 W N 1.695 122.862 121.300 -0.223 0.000 2.496 131 W HA 0.456 5.116 4.660 0.000 0.000 0.327 131 W C -0.760 175.563 176.519 -0.327 0.000 1.086 131 W CA -0.227 57.057 57.345 -0.102 0.000 1.222 131 W CB 1.058 30.489 29.460 -0.048 0.000 1.304 131 W HN 0.336 nan 8.180 nan 0.000 0.547 132 F N 2.789 122.979 119.950 0.401 0.000 2.539 132 F HA 0.382 4.909 4.527 0.000 0.000 0.318 132 F C 0.163 176.091 175.800 0.212 0.000 1.135 132 F CA -1.221 56.917 58.000 0.229 0.000 0.915 132 F CB 1.587 40.659 39.000 0.121 0.000 1.176 132 F HN 0.071 nan 8.300 nan 0.000 0.440 133 R N 3.232 123.871 120.500 0.232 0.000 2.278 133 R HA 0.298 4.638 4.340 0.000 0.000 0.322 133 R C -0.486 175.796 176.300 -0.030 0.000 1.058 133 R CA -0.137 55.938 56.100 -0.041 0.000 0.991 133 R CB -0.104 30.116 30.300 -0.133 0.000 1.140 133 R HN 0.965 nan 8.270 nan 0.000 0.518 134 N N 2.486 121.169 118.700 -0.030 0.000 2.726 134 N HA -0.228 4.512 4.740 0.000 0.000 0.253 134 N C 0.638 176.174 175.510 0.044 0.000 1.059 134 N CA 0.415 53.457 53.050 -0.013 0.000 0.701 134 N CB -0.570 37.885 38.487 -0.052 0.000 0.899 134 N HN 1.044 nan 8.380 nan 0.000 0.548 135 G N -0.186 108.667 108.800 0.088 0.000 2.328 135 G HA2 -0.427 3.533 3.960 0.000 0.000 0.256 135 G HA3 -0.427 3.533 3.960 0.000 0.000 0.256 135 G C 0.005 175.042 174.900 0.228 0.000 1.014 135 G CA 0.874 46.029 45.100 0.093 0.000 0.620 135 G HN 0.621 nan 8.290 nan 0.000 0.530 136 Q N 1.192 121.115 119.800 0.205 0.000 2.296 136 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 136 Q C 0.216 176.335 176.000 0.198 0.000 0.942 136 Q CA -0.410 55.505 55.803 0.186 0.000 0.939 136 Q CB 0.519 29.309 28.738 0.086 0.000 1.198 136 Q HN 0.520 nan 8.270 nan 0.000 0.429 137 E N 3.203 123.476 120.200 0.121 0.000 2.414 137 E HA -0.041 4.309 4.350 0.000 0.000 0.263 137 E C -0.816 175.691 176.600 -0.154 0.000 1.000 137 E CA 0.098 56.324 56.400 -0.290 0.000 0.914 137 E CB 0.662 30.141 29.700 -0.369 0.000 0.948 137 E HN 0.472 nan 8.360 nan 0.000 0.444 138 E N 3.873 123.974 120.200 -0.165 0.000 2.166 138 E HA 0.230 4.580 4.350 0.000 0.000 0.275 138 E C -0.226 176.353 176.600 -0.036 0.000 0.941 138 E CA -0.368 56.013 56.400 -0.032 0.000 0.784 138 E CB 1.905 31.644 29.700 0.064 0.000 1.115 138 E HN 0.518 nan 8.360 nan 0.000 0.399 139 K N 0.745 121.131 120.400 -0.024 0.000 2.703 139 K HA 0.192 4.512 4.320 0.000 0.000 0.196 139 K C 1.672 178.266 176.600 -0.010 0.000 1.457 139 K CA 0.508 56.785 56.287 -0.017 0.000 1.115 139 K CB 0.110 32.592 32.500 -0.029 0.000 1.661 139 K HN 0.335 nan 8.250 nan 0.000 0.552 140 A N 1.394 124.205 122.820 -0.014 0.000 1.997 140 A HA -0.131 4.189 4.320 0.000 0.000 0.221 140 A C 1.707 179.278 177.584 -0.022 0.000 1.172 140 A CA 2.111 54.139 52.037 -0.015 0.000 0.645 140 A CB -0.704 18.288 19.000 -0.013 0.000 0.813 140 A HN 0.380 nan 8.150 nan 0.000 0.454 141 G N -0.504 108.275 108.800 -0.034 0.000 3.936 141 G HA2 0.438 4.398 3.960 0.000 0.000 0.296 141 G HA3 0.438 4.398 3.960 0.000 0.000 0.296 141 G C 0.103 174.960 174.900 -0.073 0.000 1.121 141 G CA 0.520 45.585 45.100 -0.057 0.000 0.899 141 G HN 0.868 nan 8.290 nan 0.000 0.542 142 V N -1.605 118.290 119.914 -0.031 0.000 2.532 142 V HA 0.871 4.991 4.120 0.000 0.000 0.295 142 V C -0.419 175.679 176.094 0.006 0.000 1.041 142 V CA -1.016 61.285 62.300 0.001 0.000 0.926 142 V CB 1.681 33.553 31.823 0.081 0.000 0.992 142 V HN -0.039 nan 8.190 nan 0.000 0.457 143 V N 2.646 122.569 119.914 0.014 0.000 3.007 143 V HA 0.838 4.958 4.120 0.000 0.000 0.311 143 V C -0.135 175.981 176.094 0.036 0.000 1.120 143 V CA -0.200 62.108 62.300 0.014 0.000 0.980 143 V CB 1.788 33.608 31.823 -0.005 0.000 1.033 143 V HN 1.228 nan 8.190 nan 0.000 0.429 144 S N 0.298 116.019 115.700 0.035 0.000 2.618 144 S HA 0.534 5.004 4.470 0.000 0.000 0.277 144 S C 0.786 175.412 174.600 0.042 0.000 1.138 144 S CA 0.282 58.510 58.200 0.047 0.000 0.844 144 S CB 2.190 65.420 63.200 0.051 0.000 1.127 144 S HN 1.085 nan 8.310 nan 0.000 0.474 145 T N 0.222 114.808 114.554 0.053 0.000 3.088 145 T HA 0.498 4.848 4.350 0.000 0.000 0.259 145 T C 1.220 175.952 174.700 0.054 0.000 1.122 145 T CA 0.653 62.784 62.100 0.051 0.000 1.095 145 T CB -0.841 68.063 68.868 0.061 0.000 0.930 145 T HN 1.816 nan 8.240 nan 0.000 0.508 146 G N 1.223 110.060 108.800 0.061 0.000 2.795 146 G HA2 -0.008 3.952 3.960 0.000 0.000 0.664 146 G HA3 -0.008 3.952 3.960 0.000 0.000 0.664 146 G C -0.732 174.225 174.900 0.095 0.000 1.381 146 G CA -0.563 44.576 45.100 0.064 0.000 0.853 146 G HN 0.733 nan 8.290 nan 0.000 0.545 147 L N 0.235 121.522 121.223 0.107 0.000 2.455 147 L HA 0.658 4.998 4.340 0.000 0.000 0.272 147 L C 0.493 177.465 176.870 0.171 0.000 1.174 147 L CA 0.061 55.001 54.840 0.168 0.000 0.869 147 L CB 0.230 42.378 42.059 0.148 0.000 1.130 147 L HN 0.471 nan 8.230 nan 0.000 0.474 148 I N 5.067 125.748 120.570 0.186 0.000 2.389 148 I HA 0.295 4.465 4.170 0.000 0.000 0.288 148 I C -0.357 175.762 176.117 0.003 0.000 0.999 148 I CA -0.538 60.815 61.300 0.087 0.000 1.129 148 I CB 1.642 39.666 38.000 0.039 0.000 1.288 148 I HN 0.612 nan 8.210 nan 0.000 0.444 149 Q N 5.556 125.278 119.800 -0.130 0.000 2.322 149 Q HA 0.245 4.585 4.340 0.000 0.000 0.256 149 Q C 0.398 176.172 176.000 -0.376 0.000 0.960 149 Q CA -0.430 55.051 55.803 -0.536 0.000 0.934 149 Q CB 0.888 29.341 28.738 -0.476 0.000 1.200 149 Q HN 0.550 nan 8.270 nan 0.000 0.435 150 N N 2.999 121.456 118.700 -0.404 0.000 2.396 150 N HA -0.042 4.698 4.740 0.000 0.000 0.180 150 N C 0.850 176.243 175.510 -0.196 0.000 1.028 150 N CA 1.137 54.047 53.050 -0.233 0.000 0.893 150 N CB 0.274 38.650 38.487 -0.184 0.000 0.967 150 N HN 0.919 nan 8.380 nan 0.000 0.440 151 G N 1.449 110.092 108.800 -0.262 0.000 2.175 151 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 151 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 151 G C -0.146 174.681 174.900 -0.122 0.000 0.982 151 G CA 0.470 45.453 45.100 -0.195 0.000 0.641 151 G HN 0.533 nan 8.290 nan 0.000 0.527 152 D N -1.960 118.385 120.400 -0.091 0.000 2.720 152 D HA 0.305 4.945 4.640 0.000 0.000 0.285 152 D C 0.531 176.949 176.300 0.197 0.000 1.359 152 D CA -1.117 52.926 54.000 0.071 0.000 0.818 152 D CB -0.894 39.930 40.800 0.040 0.000 1.108 152 D HN 0.630 nan 8.370 nan 0.000 0.474 153 W N 0.517 121.746 121.300 -0.119 0.000 4.301 153 W HA -0.207 4.453 4.660 -0.000 0.000 0.360 153 W C -0.107 176.422 176.519 0.017 0.000 1.371 153 W CA 0.963 58.235 57.345 -0.122 0.000 0.781 153 W CB -2.561 26.742 29.460 -0.261 0.000 2.488 153 W HN 0.392 nan 8.180 nan 0.000 1.350 154 T N -3.266 111.323 114.554 0.060 0.000 2.853 154 T HA 0.796 5.146 4.350 0.000 0.000 0.311 154 T C -0.725 173.771 174.700 -0.340 0.000 1.307 154 T CA -1.070 61.077 62.100 0.078 0.000 1.019 154 T CB 2.116 71.005 68.868 0.036 0.000 1.264 154 T HN -0.028 nan 8.240 nan 0.000 0.497 155 F N 0.727 120.375 119.950 -0.503 0.000 2.618 155 F HA 0.818 5.346 4.527 0.000 0.000 0.332 155 F C 0.120 175.298 175.800 -1.038 0.000 1.061 155 F CA -0.709 56.831 58.000 -0.767 0.000 0.974 155 F CB 2.278 40.722 39.000 -0.927 0.000 1.310 155 F HN 0.970 nan 8.300 nan 0.000 0.491 156 Q N -0.561 119.043 119.800 -0.326 0.000 2.482 156 Q HA 0.729 5.069 4.340 0.000 0.000 0.286 156 Q C -1.595 174.522 176.000 0.195 0.000 1.007 156 Q CA -0.994 54.805 55.803 -0.008 0.000 0.801 156 Q CB 2.622 31.370 28.738 0.017 0.000 1.455 156 Q HN 0.660 nan 8.270 nan 0.000 0.398 157 T N 0.767 115.494 114.554 0.289 0.000 2.957 157 T HA 0.511 4.861 4.350 0.000 0.000 0.336 157 T C -1.886 172.906 174.700 0.153 0.000 1.462 157 T CA -0.620 61.607 62.100 0.212 0.000 1.073 157 T CB 1.233 70.249 68.868 0.247 0.000 1.319 157 T HN 0.578 nan 8.240 nan 0.000 0.485 158 L N 3.752 125.040 121.223 0.110 0.000 2.333 158 L HA 0.756 5.096 4.340 0.000 0.000 0.280 158 L C -0.757 176.157 176.870 0.073 0.000 1.004 158 L CA -1.173 53.717 54.840 0.083 0.000 0.820 158 L CB 2.050 44.158 42.059 0.082 0.000 1.247 158 L HN 0.398 nan 8.230 nan 0.000 0.416 159 V N 4.045 124.006 119.914 0.078 0.000 2.376 159 V HA 0.417 4.537 4.120 0.000 0.000 0.287 159 V C 0.010 176.263 176.094 0.265 0.000 1.015 159 V CA -0.362 62.020 62.300 0.137 0.000 0.834 159 V CB 1.552 33.431 31.823 0.095 0.000 1.001 159 V HN 0.706 nan 8.190 nan 0.000 0.428 160 M N 5.289 124.976 119.600 0.145 0.000 2.423 160 M HA 0.599 5.079 4.480 0.000 0.000 0.335 160 M C -0.813 175.403 176.300 -0.139 0.000 1.177 160 M CA -0.435 54.872 55.300 0.012 0.000 1.038 160 M CB 1.736 34.294 32.600 -0.071 0.000 1.641 160 M HN 0.494 nan 8.290 nan 0.000 0.455 161 L N 2.260 123.179 121.223 -0.506 0.000 2.319 161 L HA 0.401 4.741 4.340 0.000 0.000 0.281 161 L C -0.691 175.898 176.870 -0.468 0.000 1.005 161 L CA 0.013 54.453 54.840 -0.668 0.000 0.828 161 L CB 1.242 42.462 42.059 -1.397 0.000 1.227 161 L HN 0.700 nan 8.230 nan 0.000 0.415 162 E N 3.649 123.681 120.200 -0.279 0.000 1.972 162 E HA 0.217 4.567 4.350 0.000 0.000 0.292 162 E C -0.535 175.960 176.600 -0.175 0.000 1.193 162 E CA -0.058 56.224 56.400 -0.197 0.000 1.228 162 E CB -0.107 29.521 29.700 -0.119 0.000 1.167 162 E HN 0.628 nan 8.360 nan 0.000 0.479 163 T N -2.665 111.750 114.554 -0.233 0.000 2.991 163 T HA 0.228 4.578 4.350 0.000 0.000 0.303 163 T C -0.219 174.395 174.700 -0.144 0.000 1.015 163 T CA -0.857 61.156 62.100 -0.146 0.000 1.007 163 T CB 1.267 70.084 68.868 -0.084 0.000 1.034 163 T HN -0.055 nan 8.240 nan 0.000 0.446 164 V N 6.553 126.440 119.914 -0.045 0.000 2.390 164 V HA 0.246 4.366 4.120 0.000 0.000 0.260 164 V C -1.565 174.565 176.094 0.060 0.000 1.043 164 V CA -1.176 61.125 62.300 0.001 0.000 1.047 164 V CB -0.034 31.803 31.823 0.024 0.000 1.066 164 V HN 0.784 nan 8.190 nan 0.000 0.481 165 P HA 0.047 nan 4.420 nan 0.000 0.259 165 P C -0.157 177.303 177.300 0.267 0.000 1.211 165 P CA -0.062 63.204 63.100 0.276 0.000 0.810 165 P CB 0.096 31.995 31.700 0.332 0.000 0.815 166 R N 1.429 122.067 120.500 0.230 0.000 2.490 166 R HA 0.400 4.740 4.340 0.000 0.000 0.278 166 R C 0.402 176.773 176.300 0.119 0.000 1.069 166 R CA -0.827 55.353 56.100 0.133 0.000 1.080 166 R CB 0.073 30.425 30.300 0.086 0.000 1.030 166 R HN 0.252 nan 8.270 nan 0.000 0.491 167 S N 0.624 116.367 115.700 0.071 0.000 2.558 167 S HA 0.251 4.721 4.470 0.000 0.000 0.293 167 S C 1.327 175.940 174.600 0.023 0.000 1.292 167 S CA 1.257 59.480 58.200 0.038 0.000 1.063 167 S CB 0.059 63.270 63.200 0.018 0.000 0.831 167 S HN 0.920 nan 8.310 nan 0.000 0.499 168 G N 3.767 112.570 108.800 0.005 0.000 2.308 168 G HA2 -0.195 3.765 3.960 0.000 0.000 0.221 168 G HA3 -0.195 3.765 3.960 0.000 0.000 0.221 168 G C -0.123 174.767 174.900 -0.016 0.000 1.032 168 G CA 0.136 45.231 45.100 -0.008 0.000 0.623 168 G HN 0.706 nan 8.290 nan 0.000 0.506 169 E N 0.125 120.319 120.200 -0.010 0.000 2.366 169 E HA 0.485 4.835 4.350 0.000 0.000 0.266 169 E C -0.358 176.213 176.600 -0.047 0.000 1.051 169 E CA -0.103 56.252 56.400 -0.076 0.000 0.884 169 E CB 1.969 31.572 29.700 -0.162 0.000 1.006 169 E HN 0.170 nan 8.360 nan 0.000 0.417 170 V N 3.973 123.830 119.914 -0.096 0.000 2.325 170 V HA 0.181 4.302 4.120 0.000 0.000 0.280 170 V C -1.040 175.075 176.094 0.036 0.000 1.016 170 V CA -0.714 61.602 62.300 0.027 0.000 0.818 170 V CB -0.089 31.751 31.823 0.028 0.000 1.019 170 V HN 0.557 nan 8.190 nan 0.000 0.434 171 Y N 2.191 122.660 120.300 0.282 0.000 2.304 171 Y HA 0.569 5.119 4.550 0.000 0.000 0.327 171 Y C 1.009 177.175 175.900 0.443 0.000 1.209 171 Y CA 0.044 58.373 58.100 0.383 0.000 1.299 171 Y CB 1.498 40.199 38.460 0.401 0.000 1.249 171 Y HN 0.505 nan 8.280 nan 0.000 0.519 172 T N 1.840 116.776 114.554 0.637 0.000 2.921 172 T HA 0.235 4.585 4.350 0.000 0.000 0.297 172 T C -1.490 173.323 174.700 0.188 0.000 1.013 172 T CA -0.646 61.679 62.100 0.376 0.000 0.990 172 T CB 0.991 69.983 68.868 0.206 0.000 1.023 172 T HN 0.755 nan 8.240 nan 0.000 0.447 173 c N 4.593 123.070 118.600 -0.204 0.000 2.255 173 c HA 0.612 5.182 4.570 0.000 0.000 0.326 173 c C 0.174 174.112 174.090 -0.253 0.000 1.258 173 c CA -0.386 55.558 56.329 -0.641 0.000 1.676 173 c CB -0.617 41.331 42.510 -0.936 0.000 2.314 173 c HN 0.969 nan 8.230 nan 0.000 0.509 174 Q N 5.155 124.886 119.800 -0.116 0.000 2.325 174 Q HA 0.644 4.984 4.340 0.000 0.000 0.262 174 Q C -1.511 174.443 176.000 -0.077 0.000 0.968 174 Q CA -0.388 55.398 55.803 -0.029 0.000 0.877 174 Q CB 1.336 30.161 28.738 0.144 0.000 1.253 174 Q HN 0.687 nan 8.270 nan 0.000 0.448 175 V N 4.311 124.165 119.914 -0.100 0.000 2.417 175 V HA 0.383 4.503 4.120 0.000 0.000 0.291 175 V C -0.647 175.399 176.094 -0.080 0.000 1.024 175 V CA -0.635 61.593 62.300 -0.120 0.000 0.861 175 V CB 1.636 33.360 31.823 -0.164 0.000 0.985 175 V HN 0.845 nan 8.190 nan 0.000 0.436 176 E N 4.056 124.215 120.200 -0.069 0.000 2.165 176 E HA 0.540 4.890 4.350 0.000 0.000 0.266 176 E C -1.080 175.509 176.600 -0.017 0.000 0.889 176 E CA -0.535 55.842 56.400 -0.038 0.000 0.756 176 E CB 1.864 31.544 29.700 -0.034 0.000 1.131 176 E HN 0.736 nan 8.360 nan 0.000 0.411 177 H N 3.245 122.242 119.070 -0.121 0.000 3.046 177 H HA 0.187 4.743 4.556 0.000 0.000 0.363 177 H C -2.368 172.921 175.328 -0.066 0.000 1.203 177 H CA -2.038 53.933 56.048 -0.128 0.000 1.169 177 H CB 2.295 31.939 29.762 -0.196 0.000 1.851 177 H HN 0.191 nan 8.280 nan 0.000 0.546 178 P HA -0.180 nan 4.420 nan 0.000 0.218 178 P C 1.144 178.413 177.300 -0.051 0.000 1.146 178 P CA 2.032 64.951 63.100 -0.303 0.000 0.820 178 P CB 0.096 31.563 31.700 -0.389 0.000 0.778 179 S N -2.238 113.581 115.700 0.199 0.000 2.720 179 S HA 0.136 4.606 4.470 0.000 0.000 0.222 179 S C 0.472 175.165 174.600 0.155 0.000 0.958 179 S CA -0.170 58.184 58.200 0.258 0.000 0.943 179 S CB -0.696 62.731 63.200 0.379 0.000 0.779 179 S HN 0.001 nan 8.310 nan 0.000 0.526 180 V N 1.257 121.235 119.914 0.106 0.000 2.852 180 V HA 0.295 4.415 4.120 0.000 0.000 0.300 180 V C 1.004 177.112 176.094 0.024 0.000 1.205 180 V CA -0.064 62.271 62.300 0.058 0.000 0.940 180 V CB 1.883 33.738 31.823 0.054 0.000 1.047 180 V HN 0.505 nan 8.190 nan 0.000 0.429 181 T N 2.131 116.692 114.554 0.013 0.000 2.737 181 T HA 0.031 4.381 4.350 0.000 0.000 0.265 181 T C 0.800 175.496 174.700 -0.006 0.000 1.038 181 T CA 1.086 63.187 62.100 0.000 0.000 1.144 181 T CB -0.146 68.722 68.868 0.000 0.000 0.866 181 T HN 0.575 nan 8.240 nan 0.000 0.434 182 S N 3.394 119.090 115.700 -0.007 0.000 2.480 182 S HA 0.468 4.938 4.470 0.000 0.000 0.286 182 S C -2.451 172.138 174.600 -0.019 0.000 1.180 182 S CA -1.294 56.896 58.200 -0.015 0.000 1.075 182 S CB 1.116 64.305 63.200 -0.017 0.000 0.996 182 S HN 0.372 nan 8.310 nan 0.000 0.487 183 P HA 0.012 nan 4.420 nan 0.000 0.264 183 P C -0.792 176.483 177.300 -0.041 0.000 1.179 183 P CA -0.039 63.041 63.100 -0.034 0.000 0.763 183 P CB 0.404 32.081 31.700 -0.040 0.000 0.806 184 L N 2.695 123.891 121.223 -0.045 0.000 2.375 184 L HA 0.413 4.753 4.340 0.000 0.000 0.271 184 L C 1.086 177.920 176.870 -0.061 0.000 1.107 184 L CA 0.207 55.018 54.840 -0.047 0.000 0.806 184 L CB 0.951 42.979 42.059 -0.052 0.000 1.146 184 L HN 0.528 nan 8.230 nan 0.000 0.447 185 T N -0.196 114.328 114.554 -0.050 0.000 2.909 185 T HA 0.757 5.107 4.350 0.000 0.000 0.299 185 T C -0.844 173.843 174.700 -0.023 0.000 1.073 185 T CA -0.772 61.296 62.100 -0.052 0.000 0.999 185 T CB 1.886 70.719 68.868 -0.058 0.000 1.098 185 T HN 0.183 nan 8.240 nan 0.000 0.477 186 V N 2.062 121.969 119.914 -0.012 0.000 2.612 186 V HA 0.442 4.562 4.120 0.000 0.000 0.301 186 V C -0.468 175.692 176.094 0.110 0.000 1.059 186 V CA -0.818 61.508 62.300 0.043 0.000 0.886 186 V CB 1.789 33.633 31.823 0.035 0.000 1.007 186 V HN 1.009 nan 8.190 nan 0.000 0.426 187 E N 2.704 122.995 120.200 0.150 0.000 2.227 187 E HA 0.469 4.819 4.350 0.000 0.000 0.268 187 E C -1.503 175.306 176.600 0.348 0.000 0.990 187 E CA -0.731 55.806 56.400 0.229 0.000 0.856 187 E CB 2.520 32.306 29.700 0.143 0.000 1.159 187 E HN 0.609 nan 8.360 nan 0.000 0.401 188 W N 2.644 124.068 121.300 0.206 0.000 2.728 188 W HA 0.213 4.873 4.660 0.000 0.000 0.324 188 W C -0.829 175.810 176.519 0.201 0.000 1.012 188 W CA -0.653 56.806 57.345 0.190 0.000 1.279 188 W CB 0.835 30.422 29.460 0.211 0.000 1.289 188 W HN 0.324 nan 8.180 nan 0.000 0.418 189 R N 4.158 124.506 120.500 -0.252 0.000 2.401 189 R HA 0.493 4.833 4.340 0.000 0.000 0.299 189 R C 0.634 176.613 176.300 -0.535 0.000 1.064 189 R CA -0.125 55.824 56.100 -0.252 0.000 1.000 189 R CB -0.195 29.963 30.300 -0.237 0.000 0.973 189 R HN 0.530 nan 8.270 nan 0.000 0.438 190 A N 0.000 122.719 122.820 -0.168 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.977 52.037 -0.099 0.000 0.836 190 A CB 0.000 19.088 19.000 0.146 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486