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 2eke_1_B DATA FIRST_RESID 3 DATA SEQUENCE SLCLQRLQEE RKKWRKDHPF GFYAKPVKKA DGSMDLQKWE AGIPGKEGTN DATA SEQUENCE WAGGVYPITV EYPNEYPSKP PKVKFPAGFY HPNVYPSGTI CLSILNEDQD DATA SEQUENCE WRPAITLKQI VLGVQDLLDS PNPNSPAQEP AWRSFSRNKA EYDKKVLLQA DATA SEQUENCE KQYS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.616 174.600 0.026 0.000 1.055 3 S CA 0.000 58.215 58.200 0.025 0.000 1.107 3 S CB 0.000 63.219 63.200 0.032 0.000 0.593 4 L N 1.165 122.401 121.223 0.021 0.000 2.083 4 L HA 0.081 4.414 4.340 -0.012 0.000 0.209 4 L C 2.671 179.554 176.870 0.022 0.000 1.083 4 L CA 2.466 57.313 54.840 0.012 0.000 0.752 4 L CB -0.835 41.224 42.059 -0.000 0.000 0.899 4 L HN 0.987 nan 8.230 nan 0.000 0.433 5 C N -0.687 118.644 119.300 0.052 0.000 2.455 5 C HA -0.157 4.296 4.460 -0.012 0.000 0.281 5 C C 2.688 177.753 174.990 0.126 0.000 1.237 5 C CA 1.023 60.111 59.018 0.116 0.000 1.726 5 C CB -1.090 26.736 27.740 0.144 0.000 2.068 5 C HN 0.553 nan 8.230 nan 0.000 0.466 6 L N 1.168 122.442 121.223 0.085 0.000 2.191 6 L HA -0.112 4.221 4.340 -0.012 0.000 0.212 6 L C 2.599 179.505 176.870 0.059 0.000 1.103 6 L CA 1.811 56.691 54.840 0.068 0.000 0.769 6 L CB -1.139 40.950 42.059 0.050 0.000 0.908 6 L HN 0.561 nan 8.230 nan 0.000 0.438 7 Q N -0.310 119.519 119.800 0.049 0.000 2.020 7 Q HA -0.270 4.063 4.340 -0.012 0.000 0.202 7 Q C 2.388 178.416 176.000 0.047 0.000 0.982 7 Q CA 1.541 57.367 55.803 0.038 0.000 0.838 7 Q CB -0.005 28.747 28.738 0.023 0.000 0.899 7 Q HN 0.232 nan 8.270 nan 0.000 0.423 8 R N 0.520 121.048 120.500 0.047 0.000 2.096 8 R HA -0.086 4.247 4.340 -0.012 0.000 0.235 8 R C 2.063 178.423 176.300 0.100 0.000 1.127 8 R CA 1.479 57.611 56.100 0.055 0.000 0.968 8 R CB -0.687 29.613 30.300 -0.001 0.000 0.861 8 R HN 0.398 nan 8.270 nan 0.000 0.440 9 L N 0.085 121.371 121.223 0.105 0.000 2.141 9 L HA -0.131 4.202 4.340 -0.012 0.000 0.209 9 L C 2.488 179.432 176.870 0.123 0.000 1.094 9 L CA 1.427 56.294 54.840 0.046 0.000 0.763 9 L CB -0.408 41.641 42.059 -0.017 0.000 0.908 9 L HN 0.326 nan 8.230 nan 0.000 0.437 10 Q N -0.120 119.740 119.800 0.099 0.000 2.119 10 Q HA -0.202 4.131 4.340 -0.012 0.000 0.201 10 Q C 2.016 178.082 176.000 0.110 0.000 0.972 10 Q CA 1.363 57.225 55.803 0.097 0.000 0.847 10 Q CB -0.019 28.756 28.738 0.062 0.000 0.903 10 Q HN 0.570 nan 8.270 nan 0.000 0.433 11 E N 0.507 120.763 120.200 0.094 0.000 2.106 11 E HA -0.156 4.187 4.350 -0.012 0.000 0.192 11 E C 1.928 178.603 176.600 0.125 0.000 0.984 11 E CA 0.588 57.043 56.400 0.091 0.000 0.806 11 E CB 0.095 29.834 29.700 0.064 0.000 0.750 11 E HN 0.270 nan 8.360 nan 0.000 0.458 12 E N 0.914 121.192 120.200 0.130 0.000 2.077 12 E HA -0.190 4.153 4.350 -0.012 0.000 0.193 12 E C 2.074 178.841 176.600 0.279 0.000 0.989 12 E CA 0.779 57.263 56.400 0.140 0.000 0.800 12 E CB -0.173 29.528 29.700 0.001 0.000 0.746 12 E HN 0.175 nan 8.360 nan 0.000 0.452 13 R N 1.217 121.938 120.500 0.368 0.000 2.081 13 R HA -0.132 4.201 4.340 -0.012 0.000 0.235 13 R C 2.359 178.857 176.300 0.331 0.000 1.131 13 R CA 1.712 58.091 56.100 0.466 0.000 0.960 13 R CB -0.056 30.420 30.300 0.294 0.000 0.856 13 R HN -0.030 nan 8.270 nan 0.000 0.436 14 K N 0.788 121.320 120.400 0.220 0.000 2.026 14 K HA -0.209 4.104 4.320 -0.012 0.000 0.208 14 K C 2.130 178.838 176.600 0.179 0.000 1.048 14 K CA 1.831 58.217 56.287 0.165 0.000 0.929 14 K CB -0.069 32.498 32.500 0.112 0.000 0.713 14 K HN 0.043 nan 8.250 nan 0.000 0.439 15 K N -0.076 120.439 120.400 0.191 0.000 2.057 15 K HA -0.191 4.122 4.320 -0.012 0.000 0.207 15 K C 2.058 178.794 176.600 0.226 0.000 1.049 15 K CA 1.382 57.771 56.287 0.171 0.000 0.931 15 K CB -0.296 32.296 32.500 0.153 0.000 0.714 15 K HN 0.427 nan 8.250 nan 0.000 0.440 16 W N 2.054 123.441 121.300 0.146 0.000 2.409 16 W HA -0.123 4.529 4.660 -0.014 0.000 0.299 16 W C 1.462 178.140 176.519 0.265 0.000 1.203 16 W CA 1.155 58.617 57.345 0.195 0.000 1.298 16 W CB -0.114 29.472 29.460 0.211 0.000 1.127 16 W HN 0.062 nan 8.180 nan 0.000 0.528 17 R N 0.334 121.069 120.500 0.391 0.000 2.193 17 R HA -0.123 4.210 4.340 -0.012 0.000 0.229 17 R C 2.101 178.473 176.300 0.119 0.000 1.110 17 R CA 1.382 57.648 56.100 0.276 0.000 0.988 17 R CB -0.141 30.303 30.300 0.240 0.000 0.871 17 R HN 0.152 nan 8.270 nan 0.000 0.458 18 K N -0.635 119.806 120.400 0.068 0.000 2.334 18 K HA 0.082 4.395 4.320 -0.012 0.000 0.195 18 K C -0.335 176.219 176.600 -0.077 0.000 1.045 18 K CA 0.467 56.756 56.287 0.003 0.000 1.004 18 K CB 0.732 33.246 32.500 0.022 0.000 0.837 18 K HN 0.053 nan 8.250 nan 0.000 0.510 19 D N 0.697 121.027 120.400 -0.116 0.000 2.764 19 D HA 0.141 4.774 4.640 -0.012 0.000 0.227 19 D C -1.163 174.954 176.300 -0.305 0.000 1.347 19 D CA -0.356 53.523 54.000 -0.201 0.000 0.953 19 D CB 1.396 42.133 40.800 -0.105 0.000 1.476 19 D HN 0.243 nan 8.370 nan 0.000 0.585 20 H N -0.869 117.928 119.070 -0.456 0.000 3.037 20 H HA 0.422 4.970 4.556 -0.012 0.000 0.336 20 H C -3.147 171.912 175.328 -0.449 0.000 1.323 20 H CA -1.713 53.878 56.048 -0.760 0.000 1.159 20 H CB 0.657 29.277 29.762 -1.903 0.000 1.882 20 H HN -0.060 nan 8.280 nan 0.000 0.535 21 P HA -0.033 nan 4.420 nan 0.000 0.263 21 P C -0.488 176.995 177.300 0.306 0.000 1.175 21 P CA 0.140 63.199 63.100 -0.069 0.000 0.761 21 P CB 0.070 31.422 31.700 -0.580 0.000 0.794 22 F N 2.340 122.401 119.950 0.184 0.000 2.529 22 F HA 0.358 4.878 4.527 -0.012 0.000 0.365 22 F C 1.570 177.601 175.800 0.385 0.000 1.102 22 F CA 1.612 59.743 58.000 0.220 0.000 1.271 22 F CB 0.144 39.212 39.000 0.114 0.000 1.120 22 F HN 0.647 nan 8.300 nan 0.000 0.579 23 G N 3.904 112.432 108.800 -0.454 0.000 2.241 23 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.244 23 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.244 23 G C 0.027 174.919 174.900 -0.012 0.000 0.998 23 G CA 0.005 44.920 45.100 -0.308 0.000 0.621 23 G HN 0.554 nan 8.290 nan 0.000 0.519 24 F N 0.565 120.560 119.950 0.075 0.000 2.380 24 F HA 0.766 5.287 4.527 -0.010 0.000 0.321 24 F C 0.509 176.440 175.800 0.218 0.000 1.103 24 F CA -0.634 57.444 58.000 0.129 0.000 1.067 24 F CB 0.977 40.126 39.000 0.248 0.000 1.265 24 F HN 0.352 nan 8.300 nan 0.000 0.517 25 Y N -0.629 119.900 120.300 0.382 0.000 2.571 25 Y HA 0.862 5.406 4.550 -0.010 0.000 0.341 25 Y C -1.491 174.531 175.900 0.203 0.000 1.076 25 Y CA -2.145 56.126 58.100 0.285 0.000 1.029 25 Y CB 1.246 39.794 38.460 0.147 0.000 1.308 25 Y HN 0.828 nan 8.280 nan 0.000 0.461 26 A N 3.029 126.051 122.820 0.337 0.000 2.555 26 A HA 0.781 5.095 4.320 -0.012 0.000 0.297 26 A C -1.728 175.917 177.584 0.102 0.000 1.060 26 A CA -0.745 51.296 52.037 0.007 0.000 0.710 26 A CB 1.646 20.220 19.000 -0.710 0.000 1.282 26 A HN 1.166 nan 8.150 nan 0.000 0.399 27 K N 0.978 121.418 120.400 0.067 0.000 2.598 27 K HA 0.630 4.943 4.320 -0.012 0.000 0.271 27 K C -3.464 172.782 176.600 -0.589 0.000 0.947 27 K CA -1.672 54.415 56.287 -0.333 0.000 0.854 27 K CB 1.798 34.219 32.500 -0.132 0.000 1.401 27 K HN 0.295 nan 8.250 nan 0.000 0.415 28 P HA 0.009 nan 4.420 nan 0.000 0.272 28 P C -0.288 176.789 177.300 -0.373 0.000 1.223 28 P CA -0.660 61.896 63.100 -0.906 0.000 0.784 28 P CB 0.680 31.849 31.700 -0.885 0.000 0.923 29 V N -0.422 119.366 119.914 -0.211 0.000 2.732 29 V HA 0.348 4.462 4.120 -0.012 0.000 0.297 29 V C 0.142 176.174 176.094 -0.104 0.000 1.060 29 V CA -0.689 61.545 62.300 -0.110 0.000 1.038 29 V CB 0.392 32.187 31.823 -0.046 0.000 1.003 29 V HN 0.296 nan 8.190 nan 0.000 0.481 30 K N 2.929 123.283 120.400 -0.077 0.000 2.379 30 K HA 0.250 4.564 4.320 -0.012 0.000 0.284 30 K C -0.001 176.572 176.600 -0.044 0.000 1.044 30 K CA -0.158 56.090 56.287 -0.064 0.000 0.974 30 K CB 0.883 33.352 32.500 -0.051 0.000 0.962 30 K HN 0.760 nan 8.250 nan 0.000 0.474 31 K N 1.528 121.903 120.400 -0.041 0.000 2.102 31 K HA 0.167 4.480 4.320 -0.012 0.000 0.244 31 K C 1.165 177.753 176.600 -0.020 0.000 1.021 31 K CA 0.099 56.370 56.287 -0.027 0.000 0.913 31 K CB 0.878 33.364 32.500 -0.024 0.000 1.062 31 K HN 0.625 nan 8.250 nan 0.000 0.485 32 A N 1.996 124.808 122.820 -0.014 0.000 1.882 32 A HA -0.278 4.036 4.320 -0.012 0.000 0.220 32 A C 1.014 178.590 177.584 -0.012 0.000 1.253 32 A CA 2.538 54.568 52.037 -0.011 0.000 0.664 32 A CB -1.329 17.666 19.000 -0.007 0.000 0.838 32 A HN 0.948 nan 8.150 nan 0.000 0.460 33 D N -1.876 118.517 120.400 -0.012 0.000 2.644 33 D HA 0.367 5.000 4.640 -0.012 0.000 0.252 33 D C 1.019 177.309 176.300 -0.015 0.000 1.254 33 D CA 0.919 54.912 54.000 -0.012 0.000 0.884 33 D CB -0.857 39.938 40.800 -0.009 0.000 1.034 33 D HN 0.883 nan 8.370 nan 0.000 0.473 34 G N -0.044 108.745 108.800 -0.018 0.000 2.270 34 G HA2 -0.403 3.550 3.960 -0.012 0.000 0.268 34 G HA3 -0.403 3.550 3.960 -0.012 0.000 0.268 34 G C 0.802 175.684 174.900 -0.030 0.000 0.982 34 G CA 0.876 45.962 45.100 -0.023 0.000 0.628 34 G HN 0.849 nan 8.290 nan 0.000 0.544 35 S N -0.221 115.462 115.700 -0.028 0.000 2.632 35 S HA 0.696 5.159 4.470 -0.012 0.000 0.254 35 S C 0.448 175.019 174.600 -0.048 0.000 1.291 35 S CA 0.104 58.283 58.200 -0.033 0.000 0.974 35 S CB 0.712 63.897 63.200 -0.025 0.000 1.016 35 S HN 0.473 nan 8.310 nan 0.000 0.579 36 M N 0.881 120.445 119.600 -0.060 0.000 2.393 36 M HA 0.346 4.819 4.480 -0.012 0.000 0.316 36 M C -1.458 174.795 176.300 -0.079 0.000 1.087 36 M CA -0.579 54.667 55.300 -0.090 0.000 0.937 36 M CB 1.905 34.425 32.600 -0.134 0.000 1.668 36 M HN 0.719 nan 8.290 nan 0.000 0.438 37 D N 3.050 123.400 120.400 -0.082 0.000 2.456 37 D HA 0.282 4.915 4.640 -0.012 0.000 0.219 37 D C 0.573 176.845 176.300 -0.046 0.000 1.126 37 D CA -0.210 53.766 54.000 -0.039 0.000 0.890 37 D CB 0.562 41.355 40.800 -0.012 0.000 1.025 37 D HN 0.596 nan 8.370 nan 0.000 0.511 38 L N 2.457 123.671 121.223 -0.015 0.000 2.633 38 L HA -0.067 4.267 4.340 -0.012 0.000 0.235 38 L C 1.681 178.720 176.870 0.282 0.000 1.163 38 L CA 0.701 55.584 54.840 0.072 0.000 0.859 38 L CB -0.150 41.955 42.059 0.076 0.000 0.973 38 L HN 0.473 nan 8.230 nan 0.000 0.451 39 Q N -0.622 119.297 119.800 0.199 0.000 2.319 39 Q HA 0.098 4.431 4.340 -0.012 0.000 0.202 39 Q C 0.178 176.368 176.000 0.317 0.000 0.896 39 Q CA 0.164 56.117 55.803 0.250 0.000 0.942 39 Q CB 0.711 29.532 28.738 0.138 0.000 1.083 39 Q HN -0.009 nan 8.270 nan 0.000 0.510 40 K N 0.203 120.797 120.400 0.324 0.000 2.640 40 K HA 0.198 4.511 4.320 -0.012 0.000 0.245 40 K C -2.077 174.694 176.600 0.284 0.000 0.962 40 K CA -0.213 56.217 56.287 0.239 0.000 0.896 40 K CB 0.607 33.160 32.500 0.088 0.000 1.147 40 K HN -0.047 nan 8.250 nan 0.000 0.445 41 W N 1.617 122.898 121.300 -0.032 0.000 2.639 41 W HA 0.459 5.114 4.660 -0.008 0.000 0.347 41 W C 0.171 176.634 176.519 -0.093 0.000 1.067 41 W CA -0.601 56.707 57.345 -0.062 0.000 1.218 41 W CB 1.134 30.548 29.460 -0.077 0.000 1.393 41 W HN 0.292 nan 8.180 nan 0.000 0.557 42 E N 1.413 121.714 120.200 0.168 0.000 2.199 42 E HA 0.708 5.051 4.350 -0.012 0.000 0.265 42 E C -0.692 175.975 176.600 0.111 0.000 0.882 42 E CA -0.725 55.735 56.400 0.099 0.000 0.759 42 E CB 1.972 31.738 29.700 0.110 0.000 1.148 42 E HN 0.424 nan 8.360 nan 0.000 0.412 43 A N 1.993 124.771 122.820 -0.071 0.000 2.435 43 A HA 0.914 5.227 4.320 -0.012 0.000 0.296 43 A C -0.525 176.617 177.584 -0.737 0.000 1.147 43 A CA -0.583 51.248 52.037 -0.345 0.000 0.775 43 A CB 1.963 20.774 19.000 -0.316 0.000 1.340 43 A HN 0.565 nan 8.150 nan 0.000 0.427 44 G N 0.155 108.155 108.800 -1.334 0.000 2.643 44 G HA2 0.557 4.510 3.960 -0.012 0.000 0.305 44 G HA3 0.557 4.510 3.960 -0.012 0.000 0.305 44 G C -1.076 173.503 174.900 -0.534 0.000 1.387 44 G CA -0.301 44.155 45.100 -1.074 0.000 0.982 44 G HN 0.432 nan 8.290 nan 0.000 0.501 45 I N 3.800 124.178 120.570 -0.320 0.000 2.354 45 I HA 0.334 4.497 4.170 -0.012 0.000 0.286 45 I C -2.250 173.685 176.117 -0.303 0.000 1.007 45 I CA -2.996 58.096 61.300 -0.346 0.000 1.167 45 I CB 1.622 39.587 38.000 -0.059 0.000 1.320 45 I HN 0.240 nan 8.210 nan 0.000 0.458 46 P HA 0.179 nan 4.420 nan 0.000 0.279 46 P C 0.181 177.454 177.300 -0.045 0.000 1.239 46 P CA -0.069 62.857 63.100 -0.291 0.000 0.789 46 P CB 1.342 32.832 31.700 -0.349 0.000 0.933 47 G N 3.133 112.057 108.800 0.206 0.000 2.527 47 G HA2 0.147 4.100 3.960 -0.012 0.000 0.248 47 G HA3 0.147 4.100 3.960 -0.012 0.000 0.248 47 G C -0.213 174.817 174.900 0.216 0.000 1.231 47 G CA -0.580 44.744 45.100 0.373 0.000 0.838 47 G HN 0.391 nan 8.290 nan 0.000 0.570 48 K N 1.300 121.824 120.400 0.207 0.000 2.326 48 K HA 0.098 4.411 4.320 -0.012 0.000 0.275 48 K C 0.402 177.112 176.600 0.182 0.000 1.018 48 K CA 0.061 56.452 56.287 0.174 0.000 0.962 48 K CB 1.082 33.674 32.500 0.153 0.000 0.953 48 K HN 0.567 nan 8.250 nan 0.000 0.475 49 E N 0.190 120.482 120.200 0.153 0.000 2.418 49 E HA -0.008 4.335 4.350 -0.012 0.000 0.261 49 E C 0.897 177.575 176.600 0.130 0.000 1.070 49 E CA 0.570 57.051 56.400 0.136 0.000 0.931 49 E CB 0.406 30.177 29.700 0.118 0.000 0.954 49 E HN 0.874 nan 8.360 nan 0.000 0.439 50 G N 1.909 110.779 108.800 0.117 0.000 2.179 50 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.260 50 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.260 50 G C 0.353 175.330 174.900 0.129 0.000 0.977 50 G CA 0.615 45.779 45.100 0.107 0.000 0.641 50 G HN 0.706 nan 8.290 nan 0.000 0.533 51 T N -3.094 111.562 114.554 0.171 0.000 2.930 51 T HA 0.612 4.955 4.350 -0.012 0.000 0.290 51 T C 0.969 175.794 174.700 0.208 0.000 1.052 51 T CA -0.048 62.188 62.100 0.226 0.000 1.017 51 T CB 1.500 70.566 68.868 0.331 0.000 1.137 51 T HN -0.108 nan 8.240 nan 0.000 0.511 52 N N -0.179 118.619 118.700 0.163 0.000 2.519 52 N HA -0.023 4.710 4.740 -0.012 0.000 0.186 52 N C 0.564 176.024 175.510 -0.083 0.000 1.062 52 N CA 0.713 53.753 53.050 -0.016 0.000 0.910 52 N CB -0.300 38.100 38.487 -0.145 0.000 0.958 52 N HN 0.732 nan 8.380 nan 0.000 0.445 53 W N 1.411 122.784 121.300 0.121 0.000 3.047 53 W HA 0.355 5.010 4.660 -0.009 0.000 0.250 53 W C 0.951 177.621 176.519 0.251 0.000 1.314 53 W CA -0.476 56.992 57.345 0.205 0.000 1.540 53 W CB -0.251 29.311 29.460 0.171 0.000 1.127 53 W HN -0.120 nan 8.180 nan 0.000 0.679 54 A N 0.586 123.600 122.820 0.323 0.000 2.531 54 A HA 0.416 4.729 4.320 -0.012 0.000 0.236 54 A C 1.586 179.263 177.584 0.155 0.000 1.062 54 A CA 1.215 53.383 52.037 0.219 0.000 0.760 54 A CB -0.388 18.707 19.000 0.158 0.000 0.995 54 A HN 0.922 nan 8.150 nan 0.000 0.501 55 G N 1.108 109.974 108.800 0.109 0.000 2.268 55 G HA2 0.005 3.958 3.960 -0.012 0.000 0.240 55 G HA3 0.005 3.958 3.960 -0.012 0.000 0.240 55 G C 0.874 175.780 174.900 0.010 0.000 1.010 55 G CA 0.441 45.576 45.100 0.058 0.000 0.618 55 G HN 2.029 nan 8.290 nan 0.000 0.516 56 G N -0.825 107.971 108.800 -0.008 0.000 2.412 56 G HA2 0.653 4.606 3.960 -0.012 0.000 0.318 56 G HA3 0.653 4.606 3.960 -0.012 0.000 0.318 56 G C -0.729 173.848 174.900 -0.538 0.000 1.146 56 G CA 0.053 44.983 45.100 -0.284 0.000 0.882 56 G HN 1.017 nan 8.290 nan 0.000 0.501 57 V N 1.959 121.541 119.914 -0.555 0.000 2.380 57 V HA 0.244 4.357 4.120 -0.012 0.000 0.286 57 V C -1.247 174.588 176.094 -0.431 0.000 1.015 57 V CA -0.782 61.286 62.300 -0.387 0.000 0.834 57 V CB 0.460 32.231 31.823 -0.087 0.000 1.009 57 V HN 0.639 nan 8.190 nan 0.000 0.428 58 Y N 6.586 126.885 120.300 -0.002 0.000 2.327 58 Y HA 0.457 5.000 4.550 -0.012 0.000 0.336 58 Y C -1.905 173.889 175.900 -0.177 0.000 1.035 58 Y CA -2.856 55.164 58.100 -0.135 0.000 1.165 58 Y CB 0.958 39.415 38.460 -0.006 0.000 1.181 58 Y HN 0.388 nan 8.280 nan 0.000 0.494 59 P HA 0.312 nan 4.420 nan 0.000 0.285 59 P C -0.732 176.448 177.300 -0.199 0.000 1.259 59 P CA -0.089 62.960 63.100 -0.086 0.000 0.794 59 P CB 1.544 33.280 31.700 0.061 0.000 0.940 60 I N -0.555 119.837 120.570 -0.296 0.000 2.969 60 I HA 0.703 4.866 4.170 -0.012 0.000 0.307 60 I C -0.635 175.325 176.117 -0.262 0.000 1.149 60 I CA -1.011 60.028 61.300 -0.435 0.000 1.008 60 I CB 2.596 40.177 38.000 -0.699 0.000 1.232 60 I HN 0.241 nan 8.210 nan 0.000 0.435 61 T N 0.997 115.404 114.554 -0.246 0.000 2.856 61 T HA 0.755 5.098 4.350 -0.012 0.000 0.283 61 T C -0.635 173.928 174.700 -0.228 0.000 1.008 61 T CA -0.733 61.274 62.100 -0.156 0.000 0.997 61 T CB 1.788 70.599 68.868 -0.094 0.000 0.992 61 T HN 0.494 nan 8.240 nan 0.000 0.454 62 V N 2.765 122.554 119.914 -0.208 0.000 2.407 62 V HA 0.444 4.557 4.120 -0.012 0.000 0.291 62 V C -0.214 175.667 176.094 -0.356 0.000 1.018 62 V CA -0.717 61.351 62.300 -0.385 0.000 0.842 62 V CB 1.259 32.776 31.823 -0.509 0.000 0.996 62 V HN 0.966 nan 8.190 nan 0.000 0.426 63 E N 3.907 123.859 120.200 -0.414 0.000 2.145 63 E HA 0.457 4.800 4.350 -0.012 0.000 0.270 63 E C -1.626 174.720 176.600 -0.423 0.000 0.906 63 E CA -0.604 55.633 56.400 -0.272 0.000 0.761 63 E CB 1.898 31.502 29.700 -0.159 0.000 1.116 63 E HN 0.623 nan 8.360 nan 0.000 0.408 64 Y N 3.868 124.032 120.300 -0.227 0.000 2.326 64 Y HA 0.221 4.763 4.550 -0.013 0.000 0.337 64 Y C -1.776 174.046 175.900 -0.130 0.000 1.023 64 Y CA -2.331 55.588 58.100 -0.302 0.000 1.143 64 Y CB 0.566 38.724 38.460 -0.502 0.000 1.183 64 Y HN 0.386 nan 8.280 nan 0.000 0.485 65 P HA 0.040 nan 4.420 nan 0.000 0.274 65 P C -0.090 177.282 177.300 0.120 0.000 1.256 65 P CA -0.204 62.927 63.100 0.052 0.000 0.795 65 P CB 1.168 32.877 31.700 0.014 0.000 1.038 66 N N 0.699 119.449 118.700 0.084 0.000 2.289 66 N HA -0.137 4.596 4.740 -0.012 0.000 0.184 66 N C 1.279 176.854 175.510 0.108 0.000 1.016 66 N CA 1.236 54.340 53.050 0.091 0.000 0.872 66 N CB -0.300 38.221 38.487 0.056 0.000 0.973 66 N HN 0.470 nan 8.380 nan 0.000 0.433 67 E N 0.016 120.278 120.200 0.103 0.000 2.208 67 E HA -0.070 4.274 4.350 -0.012 0.000 0.193 67 E C 0.190 176.877 176.600 0.144 0.000 0.988 67 E CA 0.017 56.475 56.400 0.098 0.000 0.828 67 E CB -0.422 29.320 29.700 0.070 0.000 0.763 67 E HN 0.364 nan 8.360 nan 0.000 0.478 68 Y N 2.643 122.986 120.300 0.072 0.000 2.993 68 Y HA -0.108 4.435 4.550 -0.011 0.000 0.340 68 Y C -1.497 174.465 175.900 0.103 0.000 1.273 68 Y CA -0.996 57.176 58.100 0.120 0.000 1.545 68 Y CB 0.685 39.242 38.460 0.161 0.000 1.275 68 Y HN 0.033 nan 8.280 nan 0.000 0.617 69 P HA -0.009 nan 4.420 nan 0.000 0.255 69 P C 0.710 178.007 177.300 -0.006 0.000 1.301 69 P CA 0.746 63.408 63.100 -0.730 0.000 0.817 69 P CB 0.321 31.574 31.700 -0.745 0.000 1.259 70 S N 0.099 115.833 115.700 0.057 0.000 2.343 70 S HA -0.050 4.414 4.470 -0.012 0.000 0.219 70 S C 1.108 175.862 174.600 0.257 0.000 1.033 70 S CA 1.178 59.461 58.200 0.137 0.000 1.014 70 S CB -0.240 63.008 63.200 0.080 0.000 0.915 70 S HN 0.181 nan 8.310 nan 0.000 0.435 71 K N 2.066 122.564 120.400 0.163 0.000 2.156 71 K HA 0.392 4.705 4.320 -0.012 0.000 0.271 71 K C -2.687 173.826 176.600 -0.145 0.000 0.995 71 K CA -2.694 53.603 56.287 0.018 0.000 0.890 71 K CB 0.778 33.266 32.500 -0.019 0.000 1.073 71 K HN 0.157 nan 8.250 nan 0.000 0.454 72 P HA 0.150 nan 4.420 nan 0.000 0.272 72 P C -2.455 174.448 177.300 -0.661 0.000 1.230 72 P CA -1.101 61.172 63.100 -1.378 0.000 0.788 72 P CB -0.030 30.467 31.700 -2.006 0.000 0.949 73 P HA 0.269 nan 4.420 nan 0.000 0.276 73 P C -0.615 176.369 177.300 -0.527 0.000 1.261 73 P CA -0.268 62.428 63.100 -0.673 0.000 0.800 73 P CB 1.070 32.052 31.700 -1.197 0.000 1.066 74 K N 0.212 120.343 120.400 -0.449 0.000 2.164 74 K HA 0.566 4.879 4.320 -0.012 0.000 0.258 74 K C -0.829 175.565 176.600 -0.342 0.000 0.951 74 K CA -0.965 55.127 56.287 -0.325 0.000 0.844 74 K CB 1.723 34.083 32.500 -0.233 0.000 1.099 74 K HN 0.186 nan 8.250 nan 0.000 0.435 75 V N 2.836 122.577 119.914 -0.289 0.000 2.588 75 V HA 0.411 4.524 4.120 -0.012 0.000 0.304 75 V C -0.781 175.149 176.094 -0.273 0.000 1.042 75 V CA -0.909 61.199 62.300 -0.322 0.000 0.877 75 V CB 1.737 33.346 31.823 -0.358 0.000 0.996 75 V HN 0.716 nan 8.190 nan 0.000 0.425 76 K N 3.480 123.700 120.400 -0.300 0.000 2.464 76 K HA 0.670 4.984 4.320 -0.012 0.000 0.253 76 K C -1.432 174.978 176.600 -0.316 0.000 0.933 76 K CA -0.532 55.625 56.287 -0.217 0.000 0.801 76 K CB 2.536 34.978 32.500 -0.096 0.000 1.271 76 K HN 0.373 nan 8.250 nan 0.000 0.430 77 F N 1.549 121.380 119.950 -0.199 0.000 2.403 77 F HA 0.411 4.930 4.527 -0.012 0.000 0.326 77 F C -1.799 173.941 175.800 -0.101 0.000 1.099 77 F CA -2.079 55.732 58.000 -0.315 0.000 1.036 77 F CB 0.403 39.033 39.000 -0.617 0.000 1.336 77 F HN 0.283 nan 8.300 nan 0.000 0.497 78 P HA 0.158 nan 4.420 nan 0.000 0.269 78 P C -1.309 176.152 177.300 0.268 0.000 1.215 78 P CA -0.280 62.961 63.100 0.235 0.000 0.780 78 P CB 0.422 32.318 31.700 0.325 0.000 0.898 79 A N 2.463 125.403 122.820 0.200 0.000 2.524 79 A HA 0.435 4.748 4.320 -0.012 0.000 0.250 79 A C 1.448 179.159 177.584 0.211 0.000 1.078 79 A CA 0.845 52.995 52.037 0.187 0.000 0.761 79 A CB -1.394 17.686 19.000 0.133 0.000 1.012 79 A HN 0.855 nan 8.150 nan 0.000 0.500 80 G N 1.268 110.199 108.800 0.219 0.000 2.195 80 G HA2 -0.209 3.744 3.960 -0.012 0.000 0.224 80 G HA3 -0.209 3.744 3.960 -0.012 0.000 0.224 80 G C 0.155 175.200 174.900 0.241 0.000 0.990 80 G CA 0.100 45.320 45.100 0.199 0.000 0.639 80 G HN 1.248 nan 8.290 nan 0.000 0.514 81 F N 1.531 121.568 119.950 0.145 0.000 2.607 81 F HA 0.483 5.003 4.527 -0.011 0.000 0.374 81 F C 0.568 176.428 175.800 0.101 0.000 1.104 81 F CA -0.527 57.540 58.000 0.112 0.000 1.296 81 F CB 0.311 39.308 39.000 -0.005 0.000 1.085 81 F HN 0.187 nan 8.300 nan 0.000 0.584 82 Y N 7.455 127.409 120.300 -0.578 0.000 2.425 82 Y HA 0.332 4.876 4.550 -0.011 0.000 0.347 82 Y C -0.617 175.154 175.900 -0.214 0.000 0.976 82 Y CA -0.202 57.688 58.100 -0.349 0.000 1.190 82 Y CB -0.315 37.921 38.460 -0.374 0.000 1.136 82 Y HN 0.610 nan 8.280 nan 0.000 0.517 83 H N 7.017 125.810 119.070 -0.461 0.000 3.114 83 H HA 0.176 4.724 4.556 -0.012 0.000 0.325 83 H C -2.687 172.383 175.328 -0.430 0.000 1.206 83 H CA -1.465 54.382 56.048 -0.334 0.000 1.316 83 H CB 2.551 32.233 29.762 -0.134 0.000 1.981 83 H HN 0.323 nan 8.280 nan 0.000 0.527 84 P HA -0.055 nan 4.420 nan 0.000 0.217 84 P C 0.327 177.391 177.300 -0.393 0.000 1.148 84 P CA 1.578 64.068 63.100 -1.017 0.000 0.828 84 P CB 0.242 30.603 31.700 -2.231 0.000 0.783 85 N N -1.616 117.062 118.700 -0.037 0.000 2.270 85 N HA 0.093 4.826 4.740 -0.012 0.000 0.198 85 N C -0.627 174.834 175.510 -0.083 0.000 1.117 85 N CA -0.217 52.849 53.050 0.026 0.000 0.845 85 N CB 0.393 38.943 38.487 0.104 0.000 0.980 85 N HN -0.059 nan 8.380 nan 0.000 0.486 86 V N 2.124 122.024 119.914 -0.024 0.000 2.347 86 V HA 0.199 4.312 4.120 -0.012 0.000 0.280 86 V C -0.299 175.774 176.094 -0.036 0.000 1.021 86 V CA -0.785 61.520 62.300 0.007 0.000 0.847 86 V CB -0.119 31.792 31.823 0.148 0.000 0.990 86 V HN 0.108 nan 8.190 nan 0.000 0.444 87 Y N 6.146 126.516 120.300 0.115 0.000 2.459 87 Y HA 0.112 4.655 4.550 -0.013 0.000 0.349 87 Y C -0.938 175.025 175.900 0.106 0.000 1.266 87 Y CA -1.149 57.009 58.100 0.096 0.000 1.483 87 Y CB -0.092 38.410 38.460 0.069 0.000 1.362 87 Y HN 0.455 nan 8.280 nan 0.000 0.628 88 P HA -0.213 nan 4.420 nan 0.000 0.217 88 P C 1.369 178.777 177.300 0.179 0.000 1.148 88 P CA 2.411 65.627 63.100 0.194 0.000 0.828 88 P CB 0.043 31.839 31.700 0.160 0.000 0.783 89 S N -2.214 113.594 115.700 0.180 0.000 2.481 89 S HA 0.125 4.588 4.470 -0.012 0.000 0.231 89 S C 1.759 176.448 174.600 0.147 0.000 0.996 89 S CA 1.019 59.297 58.200 0.131 0.000 0.942 89 S CB -1.062 62.187 63.200 0.081 0.000 0.768 89 S HN 0.301 nan 8.310 nan 0.000 0.520 90 G N 0.015 108.936 108.800 0.202 0.000 2.238 90 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.217 90 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.217 90 G C 0.207 175.222 174.900 0.192 0.000 0.996 90 G CA -0.040 45.188 45.100 0.214 0.000 0.632 90 G HN 0.609 nan 8.290 nan 0.000 0.503 91 T N 1.963 116.627 114.554 0.184 0.000 2.934 91 T HA 0.456 4.799 4.350 -0.012 0.000 0.306 91 T C 0.647 175.474 174.700 0.212 0.000 1.042 91 T CA 0.721 62.916 62.100 0.158 0.000 1.145 91 T CB 0.732 69.699 68.868 0.165 0.000 0.982 91 T HN 0.429 nan 8.240 nan 0.000 0.544 92 I N 1.825 122.445 120.570 0.084 0.000 2.441 92 I HA 0.364 4.527 4.170 -0.012 0.000 0.295 92 I C -0.220 175.921 176.117 0.040 0.000 0.994 92 I CA -0.790 60.543 61.300 0.055 0.000 1.144 92 I CB 1.576 39.560 38.000 -0.028 0.000 1.314 92 I HN 0.524 nan 8.210 nan 0.000 0.445 93 C N 6.579 125.917 119.300 0.062 0.000 2.239 93 C HA 0.514 4.967 4.460 -0.012 0.000 0.323 93 C C -0.032 174.969 174.990 0.018 0.000 1.205 93 C CA -0.382 58.673 59.018 0.062 0.000 1.584 93 C CB -0.038 27.791 27.740 0.149 0.000 2.201 93 C HN 0.452 nan 8.230 nan 0.000 0.475 94 L N 3.019 124.235 121.223 -0.011 0.000 2.307 94 L HA 0.343 4.676 4.340 -0.012 0.000 0.282 94 L C 1.461 178.344 176.870 0.022 0.000 1.051 94 L CA 0.725 55.560 54.840 -0.007 0.000 0.804 94 L CB 1.599 43.638 42.059 -0.033 0.000 1.197 94 L HN 0.719 nan 8.230 nan 0.000 0.431 95 S N 3.515 119.237 115.700 0.036 0.000 2.382 95 S HA -0.142 4.321 4.470 -0.012 0.000 0.228 95 S C 1.629 176.284 174.600 0.092 0.000 1.027 95 S CA 1.597 59.830 58.200 0.055 0.000 0.991 95 S CB -0.361 62.867 63.200 0.046 0.000 0.823 95 S HN 0.725 nan 8.310 nan 0.000 0.469 96 I N -1.421 119.209 120.570 0.101 0.000 3.444 96 I HA 0.157 4.320 4.170 -0.012 0.000 0.287 96 I C 0.761 177.073 176.117 0.326 0.000 1.302 96 I CA 0.997 62.405 61.300 0.180 0.000 1.368 96 I CB -0.254 37.829 38.000 0.138 0.000 1.048 96 I HN 0.131 nan 8.210 nan 0.000 0.487 97 L N 1.347 122.662 121.223 0.153 0.000 3.110 97 L HA 0.363 4.696 4.340 -0.012 0.000 0.266 97 L C -0.181 176.640 176.870 -0.081 0.000 1.257 97 L CA -0.093 54.739 54.840 -0.015 0.000 1.038 97 L CB -0.203 41.766 42.059 -0.151 0.000 1.395 97 L HN 0.235 nan 8.230 nan 0.000 0.566 98 N N 1.182 119.926 118.700 0.073 0.000 2.483 98 N HA 0.056 4.789 4.740 -0.012 0.000 0.267 98 N C 1.102 176.702 175.510 0.150 0.000 0.998 98 N CA -0.184 52.894 53.050 0.048 0.000 0.918 98 N CB 1.509 40.025 38.487 0.049 0.000 1.215 98 N HN 0.135 nan 8.380 nan 0.000 0.500 99 E N 2.198 122.475 120.200 0.127 0.000 2.219 99 E HA -0.207 4.136 4.350 -0.012 0.000 0.198 99 E C -0.136 176.551 176.600 0.145 0.000 0.998 99 E CA 1.279 57.817 56.400 0.231 0.000 0.818 99 E CB 0.056 29.863 29.700 0.178 0.000 0.741 99 E HN 0.505 nan 8.360 nan 0.000 0.477 100 D N 0.699 121.152 120.400 0.089 0.000 2.317 100 D HA -0.018 4.615 4.640 -0.012 0.000 0.211 100 D C 1.601 177.938 176.300 0.061 0.000 0.966 100 D CA 0.680 54.716 54.000 0.062 0.000 0.876 100 D CB 0.216 41.040 40.800 0.040 0.000 0.927 100 D HN 0.411 nan 8.370 nan 0.000 0.519 101 Q N -0.223 119.625 119.800 0.080 0.000 2.679 101 Q HA 0.121 4.454 4.340 -0.012 0.000 0.255 101 Q C 0.378 176.423 176.000 0.075 0.000 1.053 101 Q CA -0.112 55.731 55.803 0.068 0.000 0.620 101 Q CB 0.433 29.209 28.738 0.064 0.000 3.775 101 Q HN -0.006 nan 8.270 nan 0.000 0.446 102 D N -0.406 120.050 120.400 0.094 0.000 2.395 102 D HA 0.026 4.659 4.640 -0.012 0.000 0.213 102 D C -0.310 176.052 176.300 0.104 0.000 1.110 102 D CA -0.166 53.877 54.000 0.073 0.000 0.835 102 D CB 0.344 41.175 40.800 0.052 0.000 0.965 102 D HN 0.304 nan 8.370 nan 0.000 0.505 103 W N 3.467 124.764 121.300 -0.005 0.000 2.158 103 W HA 0.111 4.770 4.660 -0.002 0.000 0.339 103 W C -0.245 176.273 176.519 -0.003 0.000 1.294 103 W CA 0.096 57.440 57.345 -0.002 0.000 1.231 103 W CB 0.685 30.145 29.460 0.000 0.000 1.143 103 W HN -0.110 nan 8.180 nan 0.000 0.571 104 R N 3.918 123.554 120.500 -1.439 0.000 2.579 104 R HA 0.270 4.603 4.340 -0.012 0.000 0.260 104 R C -2.689 172.672 176.300 -1.565 0.000 1.103 104 R CA -1.523 53.870 56.100 -1.177 0.000 0.942 104 R CB 1.171 31.148 30.300 -0.538 0.000 1.251 104 R HN 0.047 nan 8.270 nan 0.000 0.450 105 P HA -0.233 nan 4.420 nan 0.000 0.217 105 P C 1.092 178.138 177.300 -0.424 0.000 1.148 105 P CA 2.322 65.094 63.100 -0.547 0.000 0.834 105 P CB 0.148 31.688 31.700 -0.267 0.000 0.783 106 A N -1.060 121.529 122.820 -0.384 0.000 2.119 106 A HA -0.062 4.251 4.320 -0.012 0.000 0.217 106 A C 1.145 178.620 177.584 -0.181 0.000 1.153 106 A CA 0.246 52.147 52.037 -0.226 0.000 0.692 106 A CB -1.227 17.665 19.000 -0.181 0.000 0.799 106 A HN 0.131 nan 8.150 nan 0.000 0.458 107 I N 2.139 122.537 120.570 -0.286 0.000 2.826 107 I HA -0.025 4.138 4.170 -0.012 0.000 0.295 107 I C 1.128 177.282 176.117 0.061 0.000 1.213 107 I CA 0.372 61.608 61.300 -0.106 0.000 1.436 107 I CB 0.576 38.526 38.000 -0.084 0.000 1.348 107 I HN 0.397 nan 8.210 nan 0.000 0.570 108 T N 3.524 118.117 114.554 0.066 0.000 2.944 108 T HA 0.249 4.592 4.350 -0.012 0.000 0.284 108 T C 0.771 175.523 174.700 0.086 0.000 1.010 108 T CA -0.923 61.232 62.100 0.092 0.000 1.025 108 T CB 1.643 70.557 68.868 0.077 0.000 1.079 108 T HN 0.452 nan 8.240 nan 0.000 0.516 109 L N 0.827 122.081 121.223 0.052 0.000 2.079 109 L HA 0.062 4.395 4.340 -0.012 0.000 0.210 109 L C 2.570 179.467 176.870 0.045 0.000 1.081 109 L CA 1.913 56.716 54.840 -0.061 0.000 0.752 109 L CB -1.016 40.884 42.059 -0.266 0.000 0.896 109 L HN 0.927 nan 8.230 nan 0.000 0.433 110 K N -0.932 119.587 120.400 0.199 0.000 2.057 110 K HA -0.230 4.083 4.320 -0.012 0.000 0.207 110 K C 2.065 178.690 176.600 0.042 0.000 1.049 110 K CA 1.870 58.272 56.287 0.190 0.000 0.931 110 K CB -0.155 32.420 32.500 0.125 0.000 0.714 110 K HN 0.524 nan 8.250 nan 0.000 0.440 111 Q N 0.249 120.071 119.800 0.038 0.000 2.124 111 Q HA -0.114 4.219 4.340 -0.012 0.000 0.202 111 Q C 2.146 178.154 176.000 0.013 0.000 0.977 111 Q CA 1.495 57.310 55.803 0.020 0.000 0.850 111 Q CB -0.043 28.713 28.738 0.030 0.000 0.901 111 Q HN 0.410 nan 8.270 nan 0.000 0.429 112 I N 0.240 120.813 120.570 0.004 0.000 2.163 112 I HA -0.224 3.939 4.170 -0.012 0.000 0.240 112 I C 2.403 178.488 176.117 -0.054 0.000 1.081 112 I CA 1.028 62.306 61.300 -0.035 0.000 1.353 112 I CB -0.515 37.430 38.000 -0.091 0.000 1.054 112 I HN 0.131 nan 8.210 nan 0.000 0.407 113 V N -0.614 119.270 119.914 -0.049 0.000 2.407 113 V HA -0.210 3.903 4.120 -0.012 0.000 0.248 113 V C 2.223 178.384 176.094 0.112 0.000 1.055 113 V CA 1.508 63.825 62.300 0.028 0.000 1.049 113 V CB -0.953 30.918 31.823 0.080 0.000 0.662 113 V HN 0.360 nan 8.190 nan 0.000 0.455 114 L N 1.101 122.324 121.223 -0.000 0.000 2.156 114 L HA 0.090 4.423 4.340 -0.012 0.000 0.208 114 L C 2.816 179.721 176.870 0.059 0.000 1.095 114 L CA 1.393 56.259 54.840 0.043 0.000 0.770 114 L CB -1.085 40.959 42.059 -0.025 0.000 0.914 114 L HN 0.501 nan 8.230 nan 0.000 0.439 115 G N -0.370 108.442 108.800 0.021 0.000 2.402 115 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.216 115 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.216 115 G C 1.578 176.470 174.900 -0.014 0.000 1.162 115 G CA 0.808 45.911 45.100 0.006 0.000 0.777 115 G HN 0.172 nan 8.290 nan 0.000 0.539 116 V N 0.523 120.422 119.914 -0.025 0.000 2.307 116 V HA -0.232 3.881 4.120 -0.012 0.000 0.245 116 V C 2.747 178.816 176.094 -0.041 0.000 1.045 116 V CA 2.225 64.487 62.300 -0.063 0.000 1.024 116 V CB -0.554 31.196 31.823 -0.122 0.000 0.651 116 V HN 0.482 nan 8.190 nan 0.000 0.449 117 Q N -0.213 119.620 119.800 0.055 0.000 2.096 117 Q HA -0.280 4.054 4.340 -0.012 0.000 0.204 117 Q C 1.994 177.982 176.000 -0.020 0.000 0.982 117 Q CA 2.082 57.919 55.803 0.057 0.000 0.850 117 Q CB -0.180 28.712 28.738 0.257 0.000 0.901 117 Q HN 0.607 nan 8.270 nan 0.000 0.422 118 D N 0.353 120.760 120.400 0.011 0.000 2.182 118 D HA -0.157 4.476 4.640 -0.012 0.000 0.201 118 D C 1.801 178.069 176.300 -0.053 0.000 0.986 118 D CA 0.681 54.679 54.000 -0.003 0.000 0.847 118 D CB -0.035 40.776 40.800 0.017 0.000 0.942 118 D HN 0.224 nan 8.370 nan 0.000 0.467 119 L N 0.672 121.839 121.223 -0.094 0.000 2.217 119 L HA -0.032 4.301 4.340 -0.012 0.000 0.211 119 L C 2.198 178.955 176.870 -0.188 0.000 1.107 119 L CA 0.754 55.522 54.840 -0.120 0.000 0.783 119 L CB -0.342 41.626 42.059 -0.152 0.000 0.919 119 L HN 0.012 nan 8.230 nan 0.000 0.442 120 L N -0.011 120.969 121.223 -0.405 0.000 1.978 120 L HA -0.266 4.067 4.340 -0.012 0.000 0.218 120 L C 1.685 178.167 176.870 -0.648 0.000 1.075 120 L CA 2.093 56.419 54.840 -0.856 0.000 0.767 120 L CB -0.865 40.488 42.059 -1.177 0.000 0.890 120 L HN 0.474 nan 8.230 nan 0.000 0.434 121 D N -2.027 118.167 120.400 -0.344 0.000 2.388 121 D HA -0.005 4.628 4.640 -0.012 0.000 0.221 121 D C 0.124 176.504 176.300 0.133 0.000 1.133 121 D CA 0.101 54.148 54.000 0.080 0.000 0.831 121 D CB 0.593 41.522 40.800 0.215 0.000 0.962 121 D HN 0.061 nan 8.370 nan 0.000 0.502 122 S N 1.435 117.160 115.700 0.043 0.000 2.317 122 S HA 0.326 4.789 4.470 -0.012 0.000 0.144 122 S C -2.682 171.901 174.600 -0.027 0.000 1.660 122 S CA -0.788 57.438 58.200 0.043 0.000 1.273 122 S CB 1.458 64.686 63.200 0.046 0.000 1.330 122 S HN 0.076 nan 8.310 nan 0.000 0.395 123 P HA 0.108 nan 4.420 nan 0.000 0.266 123 P C -0.239 177.030 177.300 -0.052 0.000 1.195 123 P CA -0.208 62.710 63.100 -0.303 0.000 0.768 123 P CB 0.344 31.372 31.700 -1.119 0.000 0.838 124 N N 4.315 123.060 118.700 0.074 0.000 2.408 124 N HA 0.116 4.849 4.740 -0.012 0.000 0.257 124 N C -1.523 174.141 175.510 0.257 0.000 1.064 124 N CA -2.429 50.701 53.050 0.133 0.000 0.952 124 N CB 0.303 38.841 38.487 0.084 0.000 1.093 124 N HN 0.209 nan 8.380 nan 0.000 0.490 125 P HA -0.095 nan 4.420 nan 0.000 0.229 125 P C -0.208 177.006 177.300 -0.142 0.000 1.150 125 P CA 0.895 63.966 63.100 -0.049 0.000 0.765 125 P CB 0.364 32.026 31.700 -0.064 0.000 0.783 126 N N -0.449 118.237 118.700 -0.023 0.000 2.314 126 N HA 0.055 4.789 4.740 -0.012 0.000 0.200 126 N C -0.137 175.372 175.510 -0.003 0.000 1.135 126 N CA 0.305 53.334 53.050 -0.035 0.000 0.835 126 N CB 0.316 38.800 38.487 -0.005 0.000 0.989 126 N HN 0.014 nan 8.380 nan 0.000 0.478 127 S N 1.784 117.507 115.700 0.038 0.000 2.158 127 S HA 0.218 4.681 4.470 -0.012 0.000 0.160 127 S C -2.558 172.117 174.600 0.125 0.000 1.693 127 S CA -0.812 57.430 58.200 0.070 0.000 1.251 127 S CB 1.816 65.061 63.200 0.076 0.000 1.153 127 S HN 0.094 nan 8.310 nan 0.000 0.439 128 P HA 0.258 nan 4.420 nan 0.000 0.230 128 P C 0.514 177.848 177.300 0.056 0.000 1.791 128 P CA -0.087 62.993 63.100 -0.034 0.000 1.020 128 P CB 0.399 31.990 31.700 -0.181 0.000 1.977 129 A N 2.241 125.044 122.820 -0.028 0.000 1.984 129 A HA -0.048 4.265 4.320 -0.012 0.000 0.214 129 A C 1.260 178.792 177.584 -0.086 0.000 1.173 129 A CA 0.832 52.629 52.037 -0.400 0.000 0.673 129 A CB -0.171 18.205 19.000 -1.040 0.000 0.830 129 A HN 0.440 nan 8.150 nan 0.000 0.453 130 Q N -0.276 119.544 119.800 0.033 0.000 2.397 130 Q HA 0.284 4.617 4.340 -0.012 0.000 0.260 130 Q C 0.325 176.400 176.000 0.125 0.000 1.002 130 Q CA -0.257 55.576 55.803 0.049 0.000 0.716 130 Q CB 1.230 29.937 28.738 -0.053 0.000 1.258 130 Q HN 0.550 nan 8.270 nan 0.000 0.477 131 E N 3.614 123.900 120.200 0.143 0.000 2.049 131 E HA -0.188 4.155 4.350 -0.012 0.000 0.198 131 E C -1.030 175.666 176.600 0.161 0.000 1.007 131 E CA 1.805 58.299 56.400 0.157 0.000 0.809 131 E CB -0.094 29.674 29.700 0.113 0.000 0.749 131 E HN 0.564 nan 8.360 nan 0.000 0.450 132 P HA -0.099 nan 4.420 nan 0.000 0.217 132 P C 0.922 178.332 177.300 0.183 0.000 1.150 132 P CA 1.894 65.090 63.100 0.160 0.000 0.832 132 P CB -0.059 31.741 31.700 0.168 0.000 0.787 133 A N -1.601 121.263 122.820 0.073 0.000 1.902 133 A HA -0.172 4.141 4.320 -0.012 0.000 0.217 133 A C 2.153 179.689 177.584 -0.079 0.000 1.181 133 A CA 1.309 53.260 52.037 -0.142 0.000 0.623 133 A CB -1.818 16.800 19.000 -0.636 0.000 0.818 133 A HN 0.215 nan 8.150 nan 0.000 0.443 134 W N -0.324 120.930 121.300 -0.077 0.000 2.358 134 W HA -0.104 4.548 4.660 -0.013 0.000 0.303 134 W C 2.649 179.182 176.519 0.024 0.000 1.208 134 W CA 1.552 58.851 57.345 -0.078 0.000 1.274 134 W CB -0.034 29.369 29.460 -0.096 0.000 1.138 134 W HN 0.308 nan 8.180 nan 0.000 0.515 135 R N 0.050 120.729 120.500 0.298 0.000 2.080 135 R HA -0.182 4.151 4.340 -0.012 0.000 0.236 135 R C 2.193 178.602 176.300 0.182 0.000 1.137 135 R CA 2.199 58.423 56.100 0.207 0.000 0.943 135 R CB -0.670 29.722 30.300 0.154 0.000 0.846 135 R HN 0.001 nan 8.270 nan 0.000 0.431 136 S N 0.304 116.124 115.700 0.200 0.000 2.356 136 S HA -0.158 4.305 4.470 -0.012 0.000 0.223 136 S C 1.484 176.161 174.600 0.129 0.000 1.032 136 S CA 1.352 59.673 58.200 0.202 0.000 1.005 136 S CB -0.447 62.953 63.200 0.334 0.000 0.867 136 S HN 0.417 nan 8.310 nan 0.000 0.449 137 F N 2.344 122.193 119.950 -0.167 0.000 2.161 137 F HA -0.153 4.367 4.527 -0.011 0.000 0.300 137 F C 2.286 177.959 175.800 -0.211 0.000 1.089 137 F CA 1.396 59.048 58.000 -0.580 0.000 1.282 137 F CB -0.288 38.060 39.000 -1.087 0.000 1.010 137 F HN 0.097 nan 8.300 nan 0.000 0.485 138 S N -0.279 115.516 115.700 0.159 0.000 2.421 138 S HA 0.089 4.552 4.470 -0.012 0.000 0.224 138 S C 1.653 176.270 174.600 0.029 0.000 1.035 138 S CA 0.689 58.975 58.200 0.144 0.000 0.953 138 S CB 0.047 63.415 63.200 0.280 0.000 0.810 138 S HN 0.391 nan 8.310 nan 0.000 0.497 139 R N 0.309 120.832 120.500 0.039 0.000 2.521 139 R HA 0.321 4.654 4.340 -0.012 0.000 0.289 139 R C 0.225 176.532 176.300 0.012 0.000 0.936 139 R CA 0.049 56.161 56.100 0.020 0.000 1.089 139 R CB 0.314 30.637 30.300 0.039 0.000 1.348 139 R HN 0.187 nan 8.270 nan 0.000 0.536 140 N N 1.623 120.334 118.700 0.018 0.000 2.646 140 N HA 0.058 4.792 4.740 -0.012 0.000 0.303 140 N C 0.753 176.280 175.510 0.029 0.000 1.921 140 N CA -0.020 53.045 53.050 0.026 0.000 0.872 140 N CB 0.565 39.084 38.487 0.053 0.000 1.327 140 N HN -0.032 nan 8.380 nan 0.000 0.492 141 K N 0.554 120.936 120.400 -0.030 0.000 2.107 141 K HA -0.252 4.061 4.320 -0.012 0.000 0.211 141 K C 1.663 178.282 176.600 0.032 0.000 1.049 141 K CA 2.013 58.273 56.287 -0.046 0.000 0.927 141 K CB -0.055 32.377 32.500 -0.114 0.000 0.714 141 K HN 0.404 nan 8.250 nan 0.000 0.452 142 A N 1.005 123.832 122.820 0.011 0.000 1.908 142 A HA -0.221 4.092 4.320 -0.012 0.000 0.218 142 A C 2.006 179.596 177.584 0.009 0.000 1.181 142 A CA 2.039 54.078 52.037 0.004 0.000 0.627 142 A CB -0.614 18.381 19.000 -0.008 0.000 0.818 142 A HN 0.553 nan 8.150 nan 0.000 0.445 143 E N -1.161 119.056 120.200 0.029 0.000 2.072 143 E HA -0.185 4.159 4.350 -0.012 0.000 0.191 143 E C 1.761 178.381 176.600 0.033 0.000 0.985 143 E CA 1.532 57.941 56.400 0.015 0.000 0.801 143 E CB -0.591 29.130 29.700 0.034 0.000 0.750 143 E HN 0.650 nan 8.360 nan 0.000 0.452 144 Y N 1.384 121.688 120.300 0.006 0.000 2.097 144 Y HA -0.227 4.316 4.550 -0.012 0.000 0.282 144 Y C 1.714 177.613 175.900 -0.003 0.000 1.152 144 Y CA 2.414 60.561 58.100 0.078 0.000 1.136 144 Y CB -0.342 38.170 38.460 0.088 0.000 0.975 144 Y HN 0.078 nan 8.280 nan 0.000 0.498 145 D N 0.193 120.614 120.400 0.035 0.000 2.123 145 D HA -0.209 4.424 4.640 -0.012 0.000 0.196 145 D C 2.099 178.280 176.300 -0.200 0.000 0.992 145 D CA 1.587 55.531 54.000 -0.093 0.000 0.833 145 D CB -0.389 40.402 40.800 -0.015 0.000 0.954 145 D HN 0.404 nan 8.370 nan 0.000 0.455 146 K N 1.058 121.365 120.400 -0.156 0.000 2.063 146 K HA -0.161 4.153 4.320 -0.012 0.000 0.208 146 K C 1.839 178.277 176.600 -0.269 0.000 1.048 146 K CA 1.175 57.357 56.287 -0.176 0.000 0.928 146 K CB 0.133 32.555 32.500 -0.131 0.000 0.713 146 K HN 0.002 nan 8.250 nan 0.000 0.442 147 K N 0.191 120.372 120.400 -0.366 0.000 2.103 147 K HA -0.063 4.250 4.320 -0.012 0.000 0.204 147 K C 2.050 178.307 176.600 -0.572 0.000 1.052 147 K CA 1.093 57.054 56.287 -0.542 0.000 0.945 147 K CB 0.033 31.988 32.500 -0.910 0.000 0.722 147 K HN -0.003 nan 8.250 nan 0.000 0.443 148 V N 2.044 121.584 119.914 -0.624 0.000 2.343 148 V HA -0.233 3.880 4.120 -0.012 0.000 0.247 148 V C 2.215 177.952 176.094 -0.596 0.000 1.051 148 V CA 1.566 63.381 62.300 -0.808 0.000 1.036 148 V CB -0.375 30.827 31.823 -1.036 0.000 0.654 148 V HN 0.274 nan 8.190 nan 0.000 0.451 149 L N -0.993 119.988 121.223 -0.402 0.000 2.093 149 L HA -0.160 4.173 4.340 -0.012 0.000 0.208 149 L C 2.358 179.113 176.870 -0.193 0.000 1.085 149 L CA 1.334 56.025 54.840 -0.249 0.000 0.755 149 L CB -0.410 41.543 42.059 -0.177 0.000 0.904 149 L HN 0.306 nan 8.230 nan 0.000 0.435 150 L N -0.674 120.415 121.223 -0.223 0.000 2.056 150 L HA -0.224 4.109 4.340 -0.012 0.000 0.207 150 L C 2.659 179.436 176.870 -0.155 0.000 1.078 150 L CA 1.205 55.937 54.840 -0.180 0.000 0.749 150 L CB -0.347 41.588 42.059 -0.206 0.000 0.901 150 L HN 0.365 nan 8.230 nan 0.000 0.433 151 Q N -0.123 119.560 119.800 -0.195 0.000 2.224 151 Q HA -0.174 4.159 4.340 -0.012 0.000 0.203 151 Q C 2.189 178.290 176.000 0.168 0.000 0.970 151 Q CA 1.281 57.042 55.803 -0.068 0.000 0.865 151 Q CB 0.054 28.669 28.738 -0.204 0.000 0.922 151 Q HN 0.507 nan 8.270 nan 0.000 0.445 152 A N 1.098 123.962 122.820 0.074 0.000 1.930 152 A HA -0.172 4.141 4.320 -0.012 0.000 0.217 152 A C 1.893 179.540 177.584 0.104 0.000 1.175 152 A CA 1.473 53.635 52.037 0.208 0.000 0.627 152 A CB -0.242 18.811 19.000 0.089 0.000 0.815 152 A HN 0.308 nan 8.150 nan 0.000 0.443 153 K N -0.686 119.723 120.400 0.014 0.000 2.103 153 K HA -0.145 4.168 4.320 -0.012 0.000 0.204 153 K C 2.319 178.891 176.600 -0.047 0.000 1.052 153 K CA 1.225 57.500 56.287 -0.019 0.000 0.945 153 K CB -0.162 32.310 32.500 -0.048 0.000 0.722 153 K HN 0.664 nan 8.250 nan 0.000 0.443 154 Q N 0.243 119.992 119.800 -0.084 0.000 2.135 154 Q HA -0.181 4.152 4.340 -0.012 0.000 0.204 154 Q C 0.381 176.177 176.000 -0.339 0.000 0.981 154 Q CA 1.613 57.274 55.803 -0.238 0.000 0.856 154 Q CB 0.097 28.640 28.738 -0.326 0.000 0.902 154 Q HN 0.431 nan 8.270 nan 0.000 0.425 155 Y N 0.377 120.704 120.300 0.045 0.000 2.751 155 Y HA 0.212 4.756 4.550 -0.010 0.000 0.289 155 Y C 0.489 176.336 175.900 -0.088 0.000 1.110 155 Y CA -0.595 57.506 58.100 0.000 0.000 1.251 155 Y CB 0.613 39.081 38.460 0.012 0.000 1.178 155 Y HN 0.093 nan 8.280 nan 0.000 0.540 156 S N 0.000 115.719 115.700 0.032 0.000 2.498 156 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 156 S CA 0.000 58.203 58.200 0.006 0.000 1.107 156 S CB 0.000 63.201 63.200 0.001 0.000 0.593 156 S HN 0.000 nan 8.310 nan 0.000 0.517