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 3fkf_1_D DATA FIRST_RESID 6 DATA SEQUENCE KSAPYFSLPN EKGEKLSRSA ERFRNRYLLL NFWASWCDPQ PEANAELKRL DATA SEQUENCE NKEYKKNKNF AXLGISLDID REAWETAIKK DTLSWDQVCD FTGLSSETAK DATA SEQUENCE QYAILTLPTN ILLSPTGKIL ARDIQGEALT GKLKELL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.606 176.600 0.011 0.000 0.988 6 K CA 0.000 56.291 56.287 0.007 0.000 0.838 6 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 7 S N 0.909 116.608 115.700 -0.002 0.000 2.576 7 S HA 0.344 4.817 4.470 0.006 0.000 0.276 7 S C -0.038 174.547 174.600 -0.025 0.000 1.339 7 S CA -0.592 57.608 58.200 0.002 0.000 1.039 7 S CB 0.975 64.174 63.200 -0.002 0.000 0.902 7 S HN 0.584 nan 8.310 nan 0.000 0.516 8 A N 4.064 126.893 122.820 0.015 0.000 2.354 8 A HA 0.535 4.858 4.320 0.006 0.000 0.281 8 A C -2.290 175.269 177.584 -0.041 0.000 1.174 8 A CA -1.440 50.598 52.037 0.001 0.000 0.828 8 A CB -0.488 18.661 19.000 0.249 0.000 1.099 8 A HN 0.494 nan 8.150 nan 0.000 0.516 9 P HA 0.030 nan 4.420 nan 0.000 0.268 9 P C -0.461 176.941 177.300 0.169 0.000 1.208 9 P CA 0.211 63.273 63.100 -0.064 0.000 0.777 9 P CB 0.187 31.778 31.700 -0.183 0.000 0.875 10 Y N 3.735 124.061 120.300 0.043 0.000 2.411 10 Y HA 0.368 4.921 4.550 0.005 0.000 0.333 10 Y C -0.241 175.743 175.900 0.139 0.000 1.186 10 Y CA 0.022 58.119 58.100 -0.004 0.000 1.381 10 Y CB -0.011 38.434 38.460 -0.025 0.000 1.273 10 Y HN 0.288 nan 8.280 nan 0.000 0.546 11 F N 1.471 121.095 119.950 -0.544 0.000 2.626 11 F HA 0.724 5.253 4.527 0.005 0.000 0.311 11 F C -1.129 174.212 175.800 -0.765 0.000 1.088 11 F CA -1.363 56.354 58.000 -0.470 0.000 0.949 11 F CB 1.548 40.481 39.000 -0.111 0.000 1.322 11 F HN 0.293 nan 8.300 nan 0.000 0.461 12 S N 2.161 117.763 115.700 -0.162 0.000 2.776 12 S HA 0.784 5.257 4.470 0.006 0.000 0.284 12 S C -1.492 173.167 174.600 0.098 0.000 1.160 12 S CA -0.448 57.713 58.200 -0.065 0.000 1.051 12 S CB 0.439 63.618 63.200 -0.035 0.000 1.037 12 S HN 0.691 nan 8.310 nan 0.000 0.485 13 L N 5.669 126.985 121.223 0.155 0.000 2.388 13 L HA 0.666 5.010 4.340 0.006 0.000 0.264 13 L C -2.409 174.506 176.870 0.075 0.000 0.998 13 L CA -2.375 52.507 54.840 0.070 0.000 0.817 13 L CB 2.767 44.807 42.059 -0.031 0.000 1.338 13 L HN 0.401 nan 8.230 nan 0.000 0.414 14 P HA 0.161 nan 4.420 nan 0.000 0.284 14 P C -1.324 176.063 177.300 0.145 0.000 1.253 14 P CA -0.446 62.715 63.100 0.103 0.000 0.800 14 P CB 1.049 32.824 31.700 0.125 0.000 0.961 15 N N 1.833 120.659 118.700 0.210 0.000 2.443 15 N HA 0.037 4.780 4.740 0.006 0.000 0.294 15 N C 0.906 176.674 175.510 0.431 0.000 1.289 15 N CA -0.160 53.076 53.050 0.311 0.000 0.966 15 N CB -0.360 38.254 38.487 0.212 0.000 1.122 15 N HN 0.315 nan 8.380 nan 0.000 0.569 16 E N -0.638 119.767 120.200 0.343 0.000 2.160 16 E HA -0.120 4.234 4.350 0.006 0.000 0.195 16 E C 0.843 177.549 176.600 0.176 0.000 0.991 16 E CA 1.197 57.715 56.400 0.197 0.000 0.810 16 E CB -0.081 29.555 29.700 -0.106 0.000 0.742 16 E HN 0.529 nan 8.360 nan 0.000 0.466 17 K N -0.854 119.626 120.400 0.134 0.000 2.404 17 K HA 0.111 4.434 4.320 0.006 0.000 0.194 17 K C 0.853 177.521 176.600 0.113 0.000 1.023 17 K CA 0.439 56.785 56.287 0.097 0.000 1.094 17 K CB 0.950 33.489 32.500 0.064 0.000 0.841 17 K HN 0.234 nan 8.250 nan 0.000 0.523 18 G N 1.899 110.795 108.800 0.159 0.000 2.176 18 G HA2 -0.223 3.740 3.960 0.006 0.000 0.253 18 G HA3 -0.223 3.740 3.960 0.006 0.000 0.253 18 G C -0.304 174.664 174.900 0.114 0.000 0.979 18 G CA -0.107 45.079 45.100 0.143 0.000 0.641 18 G HN 0.297 nan 8.290 nan 0.000 0.530 19 E N 1.067 121.330 120.200 0.104 0.000 2.354 19 E HA 0.383 4.736 4.350 0.006 0.000 0.269 19 E C 0.166 176.825 176.600 0.099 0.000 1.036 19 E CA -0.306 56.145 56.400 0.085 0.000 0.876 19 E CB 1.015 30.754 29.700 0.065 0.000 1.009 19 E HN 0.138 nan 8.360 nan 0.000 0.416 20 K N 2.523 122.976 120.400 0.088 0.000 2.249 20 K HA 0.401 4.724 4.320 0.006 0.000 0.280 20 K C 0.105 176.768 176.600 0.105 0.000 1.033 20 K CA -0.284 56.062 56.287 0.097 0.000 0.946 20 K CB 0.623 33.176 32.500 0.089 0.000 1.005 20 K HN 0.417 nan 8.250 nan 0.000 0.469 21 L N 0.560 121.871 121.223 0.147 0.000 2.354 21 L HA 0.487 4.830 4.340 0.006 0.000 0.264 21 L C 0.097 177.089 176.870 0.205 0.000 1.008 21 L CA -0.750 54.208 54.840 0.196 0.000 0.819 21 L CB 2.208 44.459 42.059 0.319 0.000 1.339 21 L HN 0.500 nan 8.230 nan 0.000 0.420 22 S N -0.532 115.248 115.700 0.133 0.000 2.618 22 S HA 0.439 4.912 4.470 0.006 0.000 0.277 22 S C 0.584 175.133 174.600 -0.084 0.000 1.138 22 S CA -0.662 57.399 58.200 -0.232 0.000 0.844 22 S CB 2.139 65.239 63.200 -0.167 0.000 1.127 22 S HN 0.644 nan 8.310 nan 0.000 0.474 23 R N 0.763 120.993 120.500 -0.449 0.000 2.170 23 R HA -0.091 4.252 4.340 0.006 0.000 0.242 23 R C 1.871 178.219 176.300 0.081 0.000 1.145 23 R CA 1.775 57.832 56.100 -0.071 0.000 0.984 23 R CB -0.401 29.817 30.300 -0.137 0.000 0.869 23 R HN 0.681 nan 8.270 nan 0.000 0.455 24 S N 0.025 115.746 115.700 0.034 0.000 2.607 24 S HA 0.150 4.623 4.470 0.006 0.000 0.224 24 S C 0.821 175.455 174.600 0.056 0.000 0.969 24 S CA -0.000 58.237 58.200 0.062 0.000 0.927 24 S CB 0.110 63.351 63.200 0.068 0.000 0.772 24 S HN 0.278 nan 8.310 nan 0.000 0.533 25 A N 2.372 125.234 122.820 0.070 0.000 2.483 25 A HA 0.238 4.561 4.320 0.006 0.000 0.238 25 A C 1.527 179.058 177.584 -0.089 0.000 1.070 25 A CA 0.076 52.094 52.037 -0.030 0.000 0.770 25 A CB 0.105 19.039 19.000 -0.110 0.000 1.008 25 A HN 0.477 nan 8.150 nan 0.000 0.497 26 E N 2.495 122.634 120.200 -0.102 0.000 2.086 26 E HA -0.316 4.037 4.350 0.006 0.000 0.200 26 E C 1.712 178.229 176.600 -0.138 0.000 1.012 26 E CA 2.070 58.416 56.400 -0.090 0.000 0.812 26 E CB -0.232 29.423 29.700 -0.074 0.000 0.743 26 E HN 0.844 nan 8.360 nan 0.000 0.453 27 R N -0.974 119.350 120.500 -0.294 0.000 2.285 27 R HA -0.058 4.285 4.340 0.006 0.000 0.213 27 R C 1.387 177.498 176.300 -0.316 0.000 1.068 27 R CA 1.287 57.165 56.100 -0.370 0.000 1.004 27 R CB -0.273 29.704 30.300 -0.539 0.000 0.873 27 R HN 0.164 nan 8.270 nan 0.000 0.467 28 F N 0.488 120.440 119.950 0.003 0.000 2.680 28 F HA 0.359 4.889 4.527 0.005 0.000 0.290 28 F C 1.012 176.804 175.800 -0.014 0.000 1.114 28 F CA -0.982 57.013 58.000 -0.008 0.000 1.333 28 F CB -0.322 38.680 39.000 0.004 0.000 1.091 28 F HN -0.182 nan 8.300 nan 0.000 0.606 29 R N 1.918 122.501 120.500 0.138 0.000 2.538 29 R HA -0.054 4.290 4.340 0.006 0.000 0.282 29 R C 0.136 176.462 176.300 0.043 0.000 1.009 29 R CA 0.875 57.020 56.100 0.075 0.000 1.063 29 R CB -0.382 29.940 30.300 0.037 0.000 0.945 29 R HN 0.453 nan 8.270 nan 0.000 0.414 30 N N 1.199 119.909 118.700 0.016 0.000 2.776 30 N HA -0.213 4.530 4.740 0.006 0.000 0.250 30 N C -1.088 174.397 175.510 -0.042 0.000 1.112 30 N CA 0.829 53.865 53.050 -0.023 0.000 0.733 30 N CB -0.556 37.923 38.487 -0.015 0.000 1.097 30 N HN 0.588 nan 8.380 nan 0.000 0.558 31 R N -0.068 120.418 120.500 -0.022 0.000 2.803 31 R HA 0.382 4.725 4.340 0.006 0.000 0.276 31 R C -0.731 175.528 176.300 -0.069 0.000 0.978 31 R CA -0.793 55.302 56.100 -0.008 0.000 0.939 31 R CB 0.860 31.210 30.300 0.084 0.000 1.179 31 R HN 0.008 nan 8.270 nan 0.000 0.472 32 Y N 1.378 121.728 120.300 0.082 0.000 2.620 32 Y HA 0.040 4.592 4.550 0.004 0.000 0.330 32 Y C 0.216 176.124 175.900 0.013 0.000 1.186 32 Y CA 0.309 58.464 58.100 0.091 0.000 1.467 32 Y CB 0.305 38.867 38.460 0.171 0.000 1.262 32 Y HN 0.239 nan 8.280 nan 0.000 0.550 33 L N 5.801 127.091 121.223 0.112 0.000 2.343 33 L HA 0.449 4.793 4.340 0.006 0.000 0.278 33 L C -1.515 175.310 176.870 -0.075 0.000 0.996 33 L CA -0.945 53.838 54.840 -0.096 0.000 0.831 33 L CB 1.211 43.203 42.059 -0.112 0.000 1.232 33 L HN 0.558 nan 8.230 nan 0.000 0.413 34 L N 6.180 127.282 121.223 -0.202 0.000 2.283 34 L HA 0.453 4.797 4.340 0.006 0.000 0.287 34 L C -1.007 175.755 176.870 -0.181 0.000 1.073 34 L CA 0.205 54.983 54.840 -0.103 0.000 0.822 34 L CB 0.351 42.397 42.059 -0.022 0.000 1.186 34 L HN 0.550 nan 8.230 nan 0.000 0.436 35 L N 6.180 127.325 121.223 -0.129 0.000 2.276 35 L HA 0.433 4.776 4.340 0.006 0.000 0.286 35 L C -0.072 176.729 176.870 -0.115 0.000 1.061 35 L CA -0.517 54.190 54.840 -0.221 0.000 0.807 35 L CB 0.770 42.641 42.059 -0.314 0.000 1.177 35 L HN 0.699 nan 8.230 nan 0.000 0.429 36 N N 3.221 121.848 118.700 -0.123 0.000 2.446 36 N HA 0.337 5.081 4.740 0.006 0.000 0.265 36 N C -1.262 174.261 175.510 0.023 0.000 0.975 36 N CA -0.478 52.590 53.050 0.030 0.000 0.928 36 N CB 1.464 40.002 38.487 0.085 0.000 1.160 36 N HN 0.242 nan 8.380 nan 0.000 0.495 37 F N 2.572 122.567 119.950 0.075 0.000 2.404 37 F HA 0.515 5.045 4.527 0.006 0.000 0.345 37 F C 0.429 176.333 175.800 0.173 0.000 1.110 37 F CA -0.331 57.703 58.000 0.058 0.000 1.130 37 F CB 0.881 39.844 39.000 -0.062 0.000 1.129 37 F HN 0.530 nan 8.300 nan 0.000 0.500 38 W N 1.813 123.107 121.300 -0.010 0.000 2.937 38 W HA 0.838 5.502 4.660 0.006 0.000 0.360 38 W C -2.180 174.201 176.519 -0.229 0.000 1.215 38 W CA -1.753 55.531 57.345 -0.102 0.000 1.183 38 W CB 1.106 30.532 29.460 -0.056 0.000 1.458 38 W HN 0.744 nan 8.180 nan 0.000 0.574 39 A N 0.541 123.074 122.820 -0.479 0.000 2.604 39 A HA 0.512 4.835 4.320 0.006 0.000 0.295 39 A C 0.427 177.672 177.584 -0.565 0.000 1.067 39 A CA 0.130 51.554 52.037 -1.020 0.000 0.683 39 A CB 1.162 19.218 19.000 -1.573 0.000 1.281 39 A HN 1.221 nan 8.150 nan 0.000 0.407 40 S N 0.353 115.805 115.700 -0.413 0.000 2.453 40 S HA -0.097 4.376 4.470 0.006 0.000 0.231 40 S C 1.259 175.908 174.600 0.082 0.000 1.005 40 S CA 1.384 59.636 58.200 0.087 0.000 0.949 40 S CB -0.491 62.834 63.200 0.208 0.000 0.774 40 S HN 1.187 nan 8.310 nan 0.000 0.510 41 W N 0.085 121.410 121.300 0.041 0.000 3.180 41 W HA 0.461 5.124 4.660 0.006 0.000 0.254 41 W C 0.566 177.115 176.519 0.050 0.000 1.318 41 W CA -0.297 57.072 57.345 0.040 0.000 1.608 41 W CB -0.968 28.498 29.460 0.010 0.000 1.124 41 W HN 0.427 nan 8.180 nan 0.000 0.694 42 C N 2.920 122.090 119.300 -0.216 0.000 3.517 42 C HA 0.301 4.764 4.460 0.006 0.000 0.202 42 C C -0.986 173.951 174.990 -0.088 0.000 1.370 42 C CA -0.373 58.561 59.018 -0.140 0.000 1.308 42 C CB -1.179 26.301 27.740 -0.433 0.000 1.840 42 C HN 0.156 nan 8.230 nan 0.000 0.525 43 D N 2.462 122.875 120.400 0.023 0.000 2.613 43 D HA 0.367 5.010 4.640 0.006 0.000 0.312 43 D C -0.755 175.580 176.300 0.058 0.000 1.202 43 D CA -0.703 53.337 54.000 0.066 0.000 0.825 43 D CB 1.004 41.893 40.800 0.149 0.000 1.113 43 D HN 0.457 nan 8.370 nan 0.000 0.502 44 P HA 0.044 nan 4.420 nan 0.000 0.240 44 P C -0.281 177.041 177.300 0.036 0.000 1.190 44 P CA 0.207 63.335 63.100 0.047 0.000 0.781 44 P CB 0.565 32.293 31.700 0.047 0.000 0.931 45 Q N 0.621 120.440 119.800 0.032 0.000 2.394 45 Q HA 0.249 4.592 4.340 0.006 0.000 0.259 45 Q C -1.817 174.193 176.000 0.017 0.000 1.021 45 Q CA -2.003 53.814 55.803 0.023 0.000 0.805 45 Q CB 1.742 30.492 28.738 0.021 0.000 1.226 45 Q HN 0.071 nan 8.270 nan 0.000 0.476 46 P HA -0.165 nan 4.420 nan 0.000 0.216 46 P C 0.806 178.107 177.300 0.001 0.000 1.150 46 P CA 1.089 64.192 63.100 0.005 0.000 0.843 46 P CB 0.580 32.282 31.700 0.005 0.000 0.787 47 E N -0.573 119.629 120.200 0.003 0.000 2.333 47 E HA -0.098 4.255 4.350 0.006 0.000 0.198 47 E C 1.941 178.541 176.600 0.001 0.000 1.007 47 E CA 0.964 57.364 56.400 0.001 0.000 0.845 47 E CB -0.569 29.131 29.700 0.001 0.000 0.766 47 E HN 0.210 nan 8.360 nan 0.000 0.507 48 A N 1.862 124.685 122.820 0.005 0.000 1.858 48 A HA -0.213 4.110 4.320 0.006 0.000 0.216 48 A C 1.983 179.569 177.584 0.002 0.000 1.190 48 A CA 1.562 53.603 52.037 0.007 0.000 0.617 48 A CB -0.385 18.625 19.000 0.018 0.000 0.827 48 A HN 0.162 nan 8.150 nan 0.000 0.443 49 N N 0.183 118.881 118.700 -0.002 0.000 2.216 49 N HA -0.028 4.715 4.740 0.006 0.000 0.183 49 N C 1.869 177.405 175.510 0.044 0.000 1.017 49 N CA 1.408 54.470 53.050 0.020 0.000 0.861 49 N CB -0.603 37.858 38.487 -0.043 0.000 0.986 49 N HN 0.455 nan 8.380 nan 0.000 0.428 50 A N 1.788 124.617 122.820 0.014 0.000 1.908 50 A HA -0.210 4.113 4.320 0.006 0.000 0.218 50 A C 2.108 179.690 177.584 -0.003 0.000 1.181 50 A CA 1.833 53.876 52.037 0.010 0.000 0.627 50 A CB -0.554 18.446 19.000 -0.000 0.000 0.818 50 A HN 0.616 nan 8.150 nan 0.000 0.445 51 E N -0.009 120.182 120.200 -0.014 0.000 2.107 51 E HA -0.117 4.236 4.350 0.006 0.000 0.191 51 E C 1.884 178.444 176.600 -0.067 0.000 0.982 51 E CA 1.075 57.454 56.400 -0.034 0.000 0.809 51 E CB -0.485 29.198 29.700 -0.029 0.000 0.756 51 E HN 0.566 nan 8.360 nan 0.000 0.459 52 L N 0.971 122.140 121.223 -0.089 0.000 2.046 52 L HA -0.130 4.213 4.340 0.006 0.000 0.208 52 L C 2.690 179.361 176.870 -0.332 0.000 1.077 52 L CA 1.428 56.117 54.840 -0.252 0.000 0.747 52 L CB -0.373 41.500 42.059 -0.310 0.000 0.896 52 L HN 0.081 nan 8.230 nan 0.000 0.432 53 K N -0.030 120.323 120.400 -0.078 0.000 2.063 53 K HA -0.184 4.140 4.320 0.006 0.000 0.208 53 K C 2.260 178.850 176.600 -0.017 0.000 1.048 53 K CA 1.356 57.677 56.287 0.056 0.000 0.928 53 K CB -0.177 32.409 32.500 0.143 0.000 0.713 53 K HN 0.310 nan 8.250 nan 0.000 0.442 54 R N 0.703 121.177 120.500 -0.042 0.000 2.081 54 R HA -0.081 4.262 4.340 0.006 0.000 0.235 54 R C 2.416 178.662 176.300 -0.090 0.000 1.131 54 R CA 1.117 57.181 56.100 -0.060 0.000 0.960 54 R CB -0.385 29.878 30.300 -0.061 0.000 0.856 54 R HN 0.166 nan 8.270 nan 0.000 0.436 55 L N 0.557 121.727 121.223 -0.090 0.000 2.056 55 L HA -0.168 4.175 4.340 0.006 0.000 0.207 55 L C 2.258 179.143 176.870 0.026 0.000 1.078 55 L CA 1.144 55.960 54.840 -0.039 0.000 0.749 55 L CB -0.540 41.532 42.059 0.022 0.000 0.901 55 L HN 0.212 nan 8.230 nan 0.000 0.433 56 N N 0.691 119.356 118.700 -0.057 0.000 2.036 56 N HA -0.280 4.463 4.740 0.006 0.000 0.195 56 N C 1.785 177.339 175.510 0.073 0.000 1.037 56 N CA 1.773 54.829 53.050 0.010 0.000 0.855 56 N CB -0.027 38.438 38.487 -0.037 0.000 1.033 56 N HN 0.025 nan 8.380 nan 0.000 0.423 57 K N 0.881 121.295 120.400 0.023 0.000 2.009 57 K HA -0.134 4.190 4.320 0.006 0.000 0.210 57 K C 2.002 178.566 176.600 -0.059 0.000 1.049 57 K CA 1.645 57.932 56.287 -0.001 0.000 0.929 57 K CB -0.400 32.089 32.500 -0.018 0.000 0.714 57 K HN 0.362 nan 8.250 nan 0.000 0.440 58 E N -1.288 118.816 120.200 -0.161 0.000 2.110 58 E HA -0.186 4.167 4.350 0.006 0.000 0.193 58 E C 0.540 176.899 176.600 -0.401 0.000 0.988 58 E CA 1.126 57.310 56.400 -0.360 0.000 0.804 58 E CB 0.059 29.385 29.700 -0.623 0.000 0.745 58 E HN 0.425 nan 8.360 nan 0.000 0.458 59 Y N -0.055 120.223 120.300 -0.036 0.000 2.607 59 Y HA 0.230 4.782 4.550 0.004 0.000 0.266 59 Y C 1.528 177.490 175.900 0.103 0.000 1.178 59 Y CA -0.306 57.782 58.100 -0.021 0.000 1.226 59 Y CB 0.265 38.608 38.460 -0.196 0.000 1.144 59 Y HN -0.073 nan 8.280 nan 0.000 0.528 60 K N 1.029 121.535 120.400 0.178 0.000 2.127 60 K HA -0.218 4.105 4.320 0.006 0.000 0.208 60 K C 1.325 178.014 176.600 0.148 0.000 1.047 60 K CA 1.760 58.141 56.287 0.156 0.000 0.927 60 K CB 0.122 32.677 32.500 0.091 0.000 0.716 60 K HN 0.269 nan 8.250 nan 0.000 0.450 61 K N 0.035 120.511 120.400 0.127 0.000 2.393 61 K HA 0.025 4.349 4.320 0.006 0.000 0.193 61 K C 0.261 176.937 176.600 0.127 0.000 1.026 61 K CA -0.207 56.142 56.287 0.104 0.000 1.064 61 K CB 0.202 32.744 32.500 0.070 0.000 0.833 61 K HN 0.062 nan 8.250 nan 0.000 0.521 62 N N 1.799 120.607 118.700 0.181 0.000 2.408 62 N HA 0.028 4.771 4.740 0.006 0.000 0.257 62 N C -0.004 175.624 175.510 0.195 0.000 1.064 62 N CA 0.266 53.425 53.050 0.182 0.000 0.952 62 N CB 1.348 39.962 38.487 0.212 0.000 1.093 62 N HN -0.160 nan 8.380 nan 0.000 0.490 63 K N 2.135 122.622 120.400 0.146 0.000 2.404 63 K HA 0.268 4.591 4.320 0.006 0.000 0.194 63 K C 0.690 177.374 176.600 0.140 0.000 1.023 63 K CA 0.109 56.473 56.287 0.129 0.000 1.094 63 K CB 0.254 32.806 32.500 0.087 0.000 0.841 63 K HN 0.483 nan 8.250 nan 0.000 0.523 64 N N 0.046 118.848 118.700 0.170 0.000 2.461 64 N HA -0.045 4.698 4.740 0.006 0.000 0.188 64 N C -0.859 174.844 175.510 0.320 0.000 1.134 64 N CA 0.435 53.606 53.050 0.201 0.000 0.878 64 N CB 0.248 38.870 38.487 0.225 0.000 0.972 64 N HN 0.049 nan 8.380 nan 0.000 0.456 65 F N 0.463 120.473 119.950 0.101 0.000 2.569 65 F HA 0.615 5.144 4.527 0.003 0.000 0.312 65 F C -1.080 174.780 175.800 0.100 0.000 1.109 65 F CA -0.958 57.092 58.000 0.084 0.000 0.919 65 F CB 1.377 40.363 39.000 -0.022 0.000 1.211 65 F HN -0.138 nan 8.300 nan 0.000 0.446 69 G N 5.049 113.987 108.800 0.230 0.000 2.338 69 G HA2 0.633 4.596 3.960 0.006 0.000 0.298 69 G HA3 0.633 4.596 3.960 0.006 0.000 0.298 69 G C -0.732 174.220 174.900 0.087 0.000 1.140 69 G CA -0.362 44.882 45.100 0.239 0.000 0.860 69 G HN 0.596 nan 8.290 nan 0.000 0.470 70 I N 1.839 122.331 120.570 -0.130 0.000 2.411 70 I HA 0.244 4.418 4.170 0.006 0.000 0.284 70 I C 0.211 176.077 176.117 -0.419 0.000 1.012 70 I CA -0.537 60.505 61.300 -0.430 0.000 1.119 70 I CB 1.957 39.357 38.000 -1.001 0.000 1.261 70 I HN 0.451 nan 8.210 nan 0.000 0.448 71 S N 5.654 120.999 115.700 -0.592 0.000 2.541 71 S HA 0.448 4.921 4.470 0.006 0.000 0.283 71 S C 0.274 174.441 174.600 -0.722 0.000 1.196 71 S CA -0.532 57.048 58.200 -1.033 0.000 1.062 71 S CB 1.030 63.464 63.200 -1.278 0.000 1.009 71 S HN 0.490 nan 8.310 nan 0.000 0.502 72 L N 3.906 124.789 121.223 -0.567 0.000 2.688 72 L HA 0.363 4.706 4.340 0.006 0.000 0.234 72 L C 0.656 177.487 176.870 -0.065 0.000 1.192 72 L CA 0.303 54.993 54.840 -0.250 0.000 0.984 72 L CB -0.938 41.100 42.059 -0.035 0.000 1.232 72 L HN 0.644 nan 8.230 nan 0.000 0.465 73 D N 0.309 120.504 120.400 -0.341 0.000 2.378 73 D HA 0.073 4.716 4.640 0.006 0.000 0.238 73 D C 1.444 177.745 176.300 0.001 0.000 1.180 73 D CA 0.441 54.413 54.000 -0.046 0.000 0.895 73 D CB 1.595 42.298 40.800 -0.163 0.000 1.192 73 D HN 0.253 nan 8.370 nan 0.000 0.438 74 I N -2.193 118.487 120.570 0.184 0.000 4.154 74 I HA 0.265 4.438 4.170 0.006 0.000 0.334 74 I C 0.070 176.362 176.117 0.293 0.000 1.371 74 I CA -0.263 61.171 61.300 0.225 0.000 1.110 74 I CB 0.798 38.840 38.000 0.070 0.000 1.085 74 I HN -0.051 nan 8.210 nan 0.000 0.398 75 D N 2.261 122.844 120.400 0.304 0.000 2.549 75 D HA 0.218 4.861 4.640 0.006 0.000 0.251 75 D C 0.884 177.388 176.300 0.341 0.000 1.153 75 D CA -0.469 53.656 54.000 0.208 0.000 0.861 75 D CB 2.093 42.982 40.800 0.148 0.000 1.207 75 D HN 0.139 nan 8.370 nan 0.000 0.543 76 R N 3.158 123.781 120.500 0.206 0.000 2.120 76 R HA -0.141 4.203 4.340 0.006 0.000 0.234 76 R C 1.526 178.047 176.300 0.368 0.000 1.123 76 R CA 1.447 57.794 56.100 0.412 0.000 0.975 76 R CB 0.190 30.528 30.300 0.063 0.000 0.866 76 R HN 0.581 nan 8.270 nan 0.000 0.446 77 E N -0.222 120.097 120.200 0.199 0.000 2.072 77 E HA -0.152 4.201 4.350 0.006 0.000 0.190 77 E C 1.776 178.478 176.600 0.169 0.000 0.982 77 E CA 1.020 57.508 56.400 0.146 0.000 0.803 77 E CB -0.093 29.658 29.700 0.085 0.000 0.755 77 E HN 0.461 nan 8.360 nan 0.000 0.453 78 A N 0.775 123.716 122.820 0.201 0.000 1.933 78 A HA -0.192 4.132 4.320 0.006 0.000 0.218 78 A C 1.857 179.607 177.584 0.276 0.000 1.175 78 A CA 1.379 53.540 52.037 0.206 0.000 0.628 78 A CB -1.126 18.000 19.000 0.210 0.000 0.814 78 A HN 0.670 nan 8.150 nan 0.000 0.444 79 W N 1.370 122.740 121.300 0.116 0.000 2.354 79 W HA -0.161 4.503 4.660 0.006 0.000 0.315 79 W C 1.994 178.601 176.519 0.146 0.000 1.206 79 W CA 1.946 59.348 57.345 0.095 0.000 1.290 79 W CB -0.239 29.274 29.460 0.089 0.000 1.152 79 W HN 0.443 nan 8.180 nan 0.000 0.489 80 E N -0.784 119.400 120.200 -0.027 0.000 2.106 80 E HA -0.155 4.198 4.350 0.006 0.000 0.192 80 E C 2.010 178.540 176.600 -0.117 0.000 0.984 80 E CA 1.940 58.189 56.400 -0.252 0.000 0.806 80 E CB -0.907 28.703 29.700 -0.151 0.000 0.750 80 E HN 0.258 nan 8.360 nan 0.000 0.458 81 T N 1.548 116.099 114.554 -0.005 0.000 2.759 81 T HA -0.148 4.206 4.350 0.006 0.000 0.269 81 T C 2.025 176.729 174.700 0.006 0.000 1.042 81 T CA 1.501 63.605 62.100 0.007 0.000 1.140 81 T CB -0.169 68.728 68.868 0.047 0.000 0.864 81 T HN 0.284 nan 8.240 nan 0.000 0.455 82 A N 0.849 123.707 122.820 0.064 0.000 1.897 82 A HA 0.069 4.392 4.320 0.006 0.000 0.215 82 A C 2.281 179.843 177.584 -0.036 0.000 1.181 82 A CA 0.914 53.012 52.037 0.102 0.000 0.620 82 A CB -0.678 18.529 19.000 0.346 0.000 0.821 82 A HN 0.493 nan 8.150 nan 0.000 0.443 83 I N -0.060 120.450 120.570 -0.100 0.000 2.163 83 I HA -0.313 3.860 4.170 0.006 0.000 0.243 83 I C 2.574 178.547 176.117 -0.239 0.000 1.085 83 I CA 2.072 63.207 61.300 -0.275 0.000 1.347 83 I CB -0.168 37.588 38.000 -0.407 0.000 1.044 83 I HN 0.430 nan 8.210 nan 0.000 0.408 84 K N 1.802 122.098 120.400 -0.174 0.000 2.025 84 K HA -0.238 4.085 4.320 0.006 0.000 0.207 84 K C 2.046 178.585 176.600 -0.103 0.000 1.049 84 K CA 1.863 58.071 56.287 -0.132 0.000 0.933 84 K CB -0.336 32.105 32.500 -0.098 0.000 0.714 84 K HN 0.078 nan 8.250 nan 0.000 0.438 85 K N 0.156 120.510 120.400 -0.078 0.000 2.063 85 K HA -0.141 4.182 4.320 0.006 0.000 0.208 85 K C 0.764 177.322 176.600 -0.070 0.000 1.048 85 K CA 2.026 58.280 56.287 -0.055 0.000 0.928 85 K CB -0.044 32.441 32.500 -0.024 0.000 0.713 85 K HN 0.270 nan 8.250 nan 0.000 0.442 86 D N 0.083 120.417 120.400 -0.109 0.000 2.349 86 D HA -0.048 4.595 4.640 0.006 0.000 0.214 86 D C -0.229 175.984 176.300 -0.145 0.000 1.063 86 D CA 0.783 54.709 54.000 -0.123 0.000 0.847 86 D CB 0.448 41.140 40.800 -0.180 0.000 0.933 86 D HN 0.375 nan 8.370 nan 0.000 0.513 87 T N 0.877 115.338 114.554 -0.155 0.000 3.549 87 T HA -0.236 4.118 4.350 0.006 0.000 0.398 87 T C -0.114 174.433 174.700 -0.256 0.000 0.766 87 T CA -0.219 61.784 62.100 -0.161 0.000 2.007 87 T CB -1.584 67.235 68.868 -0.081 0.000 1.727 87 T HN -0.034 nan 8.240 nan 0.000 0.693 88 L N 3.923 124.864 121.223 -0.471 0.000 2.384 88 L HA 0.325 4.668 4.340 0.006 0.000 0.258 88 L C 1.863 178.202 176.870 -0.885 0.000 1.266 88 L CA 1.002 55.258 54.840 -0.973 0.000 1.162 88 L CB -0.282 41.163 42.059 -1.024 0.000 1.375 88 L HN 0.760 nan 8.230 nan 0.000 0.420 89 S N -0.022 115.367 115.700 -0.517 0.000 2.496 89 S HA -0.044 4.430 4.470 0.006 0.000 0.224 89 S C 0.623 175.189 174.600 -0.057 0.000 0.996 89 S CA -0.642 57.445 58.200 -0.189 0.000 0.927 89 S CB -0.383 62.817 63.200 -0.000 0.000 0.774 89 S HN 0.528 nan 8.310 nan 0.000 0.524 90 W N 1.815 123.097 121.300 -0.030 0.000 1.966 90 W HA 0.550 5.213 4.660 0.004 0.000 0.367 90 W C -0.398 176.137 176.519 0.026 0.000 1.451 90 W CA -1.062 56.285 57.345 0.004 0.000 1.538 90 W CB -0.145 29.313 29.460 -0.003 0.000 1.251 90 W HN -0.193 nan 8.180 nan 0.000 0.671 91 D N 1.703 122.272 120.400 0.282 0.000 2.493 91 D HA -0.051 4.592 4.640 0.006 0.000 0.240 91 D C -0.118 176.261 176.300 0.131 0.000 1.142 91 D CA 0.753 54.884 54.000 0.219 0.000 0.872 91 D CB 0.636 41.695 40.800 0.431 0.000 1.173 91 D HN 0.284 nan 8.370 nan 0.000 0.467 92 Q N 1.315 121.182 119.800 0.111 0.000 2.310 92 Q HA 0.430 4.773 4.340 0.006 0.000 0.270 92 Q C -0.287 175.947 176.000 0.391 0.000 1.025 92 Q CA -0.887 55.043 55.803 0.212 0.000 0.772 92 Q CB 2.207 31.008 28.738 0.105 0.000 1.253 92 Q HN 0.348 nan 8.270 nan 0.000 0.450 93 V N -1.406 118.682 119.914 0.289 0.000 2.960 93 V HA 0.921 5.044 4.120 0.006 0.000 0.315 93 V C -0.576 175.351 176.094 -0.279 0.000 1.087 93 V CA -0.853 61.511 62.300 0.107 0.000 0.982 93 V CB 2.219 34.036 31.823 -0.011 0.000 1.039 93 V HN 0.883 nan 8.190 nan 0.000 0.437 94 C N 3.280 122.146 119.300 -0.724 0.000 3.006 94 C HA 0.694 5.158 4.460 0.006 0.000 0.359 94 C C -0.345 174.019 174.990 -1.043 0.000 1.103 94 C CA 0.304 58.571 59.018 -1.251 0.000 1.286 94 C CB 1.474 27.694 27.740 -2.534 0.000 1.694 94 C HN 1.181 nan 8.230 nan 0.000 0.511 95 D N 1.988 121.940 120.400 -0.747 0.000 2.440 95 D HA 0.198 4.841 4.640 0.006 0.000 0.216 95 D C 0.513 176.698 176.300 -0.192 0.000 1.150 95 D CA -0.233 53.550 54.000 -0.361 0.000 0.832 95 D CB -0.421 40.307 40.800 -0.120 0.000 0.992 95 D HN 0.573 nan 8.370 nan 0.000 0.502 96 F N 0.122 119.928 119.950 -0.240 0.000 2.988 96 F HA -0.263 4.267 4.527 0.005 0.000 0.287 96 F C 1.540 177.280 175.800 -0.101 0.000 0.781 96 F CA 1.002 58.898 58.000 -0.173 0.000 1.221 96 F CB -2.689 36.223 39.000 -0.146 0.000 1.392 96 F HN 0.203 nan 8.300 nan 0.000 0.425 97 T N -2.304 112.236 114.554 -0.023 0.000 3.065 97 T HA 0.508 4.861 4.350 0.006 0.000 0.252 97 T C 1.588 176.287 174.700 -0.002 0.000 1.099 97 T CA 0.720 62.821 62.100 0.001 0.000 1.063 97 T CB 0.345 69.210 68.868 -0.004 0.000 0.948 97 T HN 1.638 nan 8.240 nan 0.000 0.506 98 G N 1.820 110.620 108.800 0.001 0.000 2.553 98 G HA2 -0.249 3.714 3.960 0.006 0.000 0.242 98 G HA3 -0.249 3.714 3.960 0.006 0.000 0.242 98 G C 0.476 175.431 174.900 0.092 0.000 1.277 98 G CA -0.120 45.019 45.100 0.066 0.000 0.910 98 G HN 0.409 nan 8.290 nan 0.000 0.576 99 L N 1.422 122.698 121.223 0.088 0.000 2.261 99 L HA -0.027 4.317 4.340 0.006 0.000 0.216 99 L C 2.980 179.873 176.870 0.037 0.000 1.114 99 L CA 2.118 57.011 54.840 0.089 0.000 0.777 99 L CB -0.386 41.689 42.059 0.026 0.000 0.910 99 L HN 0.784 nan 8.230 nan 0.000 0.440 100 S N -1.827 113.882 115.700 0.014 0.000 2.650 100 S HA -0.010 4.463 4.470 0.006 0.000 0.219 100 S C 0.962 175.571 174.600 0.015 0.000 0.960 100 S CA -0.248 57.957 58.200 0.009 0.000 0.925 100 S CB -0.273 62.927 63.200 0.000 0.000 0.775 100 S HN 0.282 nan 8.310 nan 0.000 0.525 101 S N 1.447 117.159 115.700 0.019 0.000 2.626 101 S HA 0.002 4.476 4.470 0.006 0.000 0.303 101 S C 1.274 175.893 174.600 0.032 0.000 1.256 101 S CA -0.268 57.942 58.200 0.017 0.000 1.069 101 S CB 0.282 63.491 63.200 0.015 0.000 0.807 101 S HN 0.469 nan 8.310 nan 0.000 0.500 102 E N 3.586 123.812 120.200 0.042 0.000 2.152 102 E HA -0.075 4.278 4.350 0.006 0.000 0.192 102 E C 1.998 178.658 176.600 0.100 0.000 0.983 102 E CA 1.436 57.873 56.400 0.061 0.000 0.818 102 E CB -0.523 29.217 29.700 0.066 0.000 0.758 102 E HN 0.858 nan 8.360 nan 0.000 0.467 103 T N 1.145 115.773 114.554 0.125 0.000 2.746 103 T HA -0.137 4.217 4.350 0.006 0.000 0.267 103 T C 1.974 176.813 174.700 0.231 0.000 1.039 103 T CA 1.518 63.754 62.100 0.227 0.000 1.142 103 T CB -0.209 68.749 68.868 0.151 0.000 0.866 103 T HN 0.239 nan 8.240 nan 0.000 0.444 104 A N 1.660 124.537 122.820 0.095 0.000 1.877 104 A HA -0.104 4.219 4.320 0.006 0.000 0.216 104 A C 2.248 179.795 177.584 -0.062 0.000 1.186 104 A CA 1.988 53.969 52.037 -0.094 0.000 0.620 104 A CB -0.612 18.343 19.000 -0.076 0.000 0.822 104 A HN 0.478 nan 8.150 nan 0.000 0.443 105 K N -0.478 119.921 120.400 -0.001 0.000 2.020 105 K HA -0.246 4.077 4.320 0.006 0.000 0.212 105 K C 2.281 178.885 176.600 0.006 0.000 1.050 105 K CA 2.023 58.310 56.287 0.000 0.000 0.929 105 K CB -0.237 32.271 32.500 0.013 0.000 0.714 105 K HN 0.634 nan 8.250 nan 0.000 0.443 106 Q N -1.081 118.743 119.800 0.040 0.000 2.167 106 Q HA -0.159 4.184 4.340 0.006 0.000 0.202 106 Q C 1.339 177.282 176.000 -0.095 0.000 0.970 106 Q CA 1.388 57.186 55.803 -0.009 0.000 0.855 106 Q CB 0.028 28.772 28.738 0.011 0.000 0.911 106 Q HN 0.429 nan 8.270 nan 0.000 0.438 107 Y N -0.257 120.017 120.300 -0.043 0.000 2.502 107 Y HA 0.211 4.764 4.550 0.006 0.000 0.295 107 Y C 0.773 176.586 175.900 -0.144 0.000 1.193 107 Y CA 0.181 58.233 58.100 -0.081 0.000 1.295 107 Y CB 0.089 38.470 38.460 -0.133 0.000 1.059 107 Y HN 0.074 nan 8.280 nan 0.000 0.514 108 A N 0.494 123.298 122.820 -0.027 0.000 2.610 108 A HA -0.214 4.109 4.320 0.006 0.000 0.299 108 A C -0.193 177.332 177.584 -0.097 0.000 1.487 108 A CA 0.303 52.309 52.037 -0.051 0.000 0.743 108 A CB -2.324 16.657 19.000 -0.032 0.000 1.070 108 A HN 0.219 nan 8.150 nan 0.000 0.439 109 I N 0.477 120.937 120.570 -0.184 0.000 2.312 109 I HA 0.212 4.385 4.170 0.006 0.000 0.291 109 I C 1.275 177.307 176.117 -0.142 0.000 1.031 109 I CA 0.014 61.154 61.300 -0.268 0.000 1.293 109 I CB 0.854 38.504 38.000 -0.584 0.000 1.403 109 I HN 0.461 nan 8.210 nan 0.000 0.484 110 L N 4.650 125.821 121.223 -0.087 0.000 2.537 110 L HA 0.117 4.460 4.340 0.006 0.000 0.224 110 L C 0.838 177.697 176.870 -0.017 0.000 1.065 110 L CA 0.437 55.253 54.840 -0.039 0.000 0.860 110 L CB 0.148 42.193 42.059 -0.024 0.000 1.086 110 L HN 0.714 nan 8.230 nan 0.000 0.482 111 T N -1.941 112.599 114.554 -0.024 0.000 2.864 111 T HA 0.667 5.021 4.350 0.006 0.000 0.299 111 T C -0.858 173.837 174.700 -0.009 0.000 1.166 111 T CA -0.637 61.462 62.100 -0.001 0.000 1.007 111 T CB 2.289 71.162 68.868 0.009 0.000 1.219 111 T HN -0.106 nan 8.240 nan 0.000 0.506 112 L N 1.677 122.897 121.223 -0.005 0.000 2.354 112 L HA 0.651 4.995 4.340 0.006 0.000 0.269 112 L C -2.075 174.800 176.870 0.009 0.000 1.005 112 L CA -2.342 52.492 54.840 -0.010 0.000 0.819 112 L CB 2.282 44.278 42.059 -0.106 0.000 1.311 112 L HN 0.616 nan 8.230 nan 0.000 0.423 113 P HA 0.297 nan 4.420 nan 0.000 0.274 113 P C -0.970 176.383 177.300 0.089 0.000 1.237 113 P CA -0.258 62.901 63.100 0.099 0.000 0.793 113 P CB 1.238 33.009 31.700 0.117 0.000 0.977 114 T N 1.695 116.332 114.554 0.137 0.000 2.971 114 T HA 0.299 4.653 4.350 0.006 0.000 0.304 114 T C -0.518 174.288 174.700 0.176 0.000 1.038 114 T CA -0.578 61.587 62.100 0.108 0.000 1.007 114 T CB 0.875 69.762 68.868 0.031 0.000 1.055 114 T HN 0.298 nan 8.240 nan 0.000 0.451 115 N N 2.587 121.357 118.700 0.116 0.000 2.473 115 N HA 0.543 5.286 4.740 0.006 0.000 0.291 115 N C -0.893 174.684 175.510 0.110 0.000 1.083 115 N CA -0.586 52.529 53.050 0.107 0.000 0.951 115 N CB 1.147 39.668 38.487 0.057 0.000 1.164 115 N HN 0.444 nan 8.380 nan 0.000 0.480 116 I N 2.327 122.970 120.570 0.123 0.000 2.499 116 I HA 0.291 4.464 4.170 0.006 0.000 0.288 116 I C -0.617 175.562 176.117 0.104 0.000 1.048 116 I CA -0.698 60.681 61.300 0.131 0.000 1.062 116 I CB 1.749 39.868 38.000 0.198 0.000 1.238 116 I HN 0.275 nan 8.210 nan 0.000 0.426 117 L N 7.649 128.936 121.223 0.106 0.000 2.296 117 L HA 0.611 4.954 4.340 0.006 0.000 0.286 117 L C -1.201 175.757 176.870 0.146 0.000 1.023 117 L CA -0.096 54.811 54.840 0.112 0.000 0.812 117 L CB 1.191 43.303 42.059 0.089 0.000 1.223 117 L HN 0.413 nan 8.230 nan 0.000 0.421 118 L N 3.975 125.296 121.223 0.164 0.000 2.334 118 L HA 0.614 4.957 4.340 0.006 0.000 0.276 118 L C 0.399 177.399 176.870 0.216 0.000 1.014 118 L CA -0.758 54.185 54.840 0.172 0.000 0.815 118 L CB 2.012 44.161 42.059 0.149 0.000 1.268 118 L HN 0.781 nan 8.230 nan 0.000 0.428 119 S N 1.252 117.052 115.700 0.166 0.000 2.614 119 S HA 0.306 4.779 4.470 0.006 0.000 0.265 119 S C -1.948 172.578 174.600 -0.123 0.000 1.303 119 S CA -1.063 57.169 58.200 0.054 0.000 1.000 119 S CB 1.127 64.364 63.200 0.063 0.000 0.935 119 S HN 0.413 nan 8.310 nan 0.000 0.551 120 P HA -0.157 nan 4.420 nan 0.000 0.218 120 P C 1.415 178.654 177.300 -0.101 0.000 1.152 120 P CA 2.094 65.049 63.100 -0.241 0.000 0.857 120 P CB -0.371 31.139 31.700 -0.316 0.000 0.787 121 T N -5.632 108.874 114.554 -0.081 0.000 3.169 121 T HA 0.352 4.706 4.350 0.006 0.000 0.250 121 T C 1.367 176.069 174.700 0.003 0.000 1.111 121 T CA 0.383 62.465 62.100 -0.029 0.000 1.010 121 T CB -0.864 67.991 68.868 -0.022 0.000 0.984 121 T HN 0.275 nan 8.240 nan 0.000 0.537 122 G N 2.019 110.831 108.800 0.020 0.000 2.157 122 G HA2 -0.241 3.722 3.960 0.006 0.000 0.248 122 G HA3 -0.241 3.722 3.960 0.006 0.000 0.248 122 G C -0.077 174.866 174.900 0.072 0.000 0.979 122 G CA 0.118 45.253 45.100 0.058 0.000 0.650 122 G HN 0.964 nan 8.290 nan 0.000 0.529 123 K N 0.426 120.863 120.400 0.063 0.000 2.143 123 K HA 0.688 5.011 4.320 0.006 0.000 0.272 123 K C 0.117 176.775 176.600 0.097 0.000 1.001 123 K CA -1.080 55.248 56.287 0.069 0.000 0.915 123 K CB 1.772 34.302 32.500 0.050 0.000 1.047 123 K HN 0.137 nan 8.250 nan 0.000 0.458 124 I N 4.282 124.908 120.570 0.094 0.000 2.505 124 I HA -0.092 4.082 4.170 0.006 0.000 0.287 124 I C 1.113 177.286 176.117 0.093 0.000 1.104 124 I CA -0.046 61.322 61.300 0.112 0.000 1.387 124 I CB 0.339 38.403 38.000 0.106 0.000 1.404 124 I HN 0.604 nan 8.210 nan 0.000 0.528 125 L N 6.651 127.937 121.223 0.104 0.000 2.298 125 L HA 0.375 4.719 4.340 0.006 0.000 0.209 125 L C 0.811 177.717 176.870 0.061 0.000 1.084 125 L CA 0.184 55.075 54.840 0.086 0.000 0.816 125 L CB -0.070 42.053 42.059 0.108 0.000 0.967 125 L HN 0.730 nan 8.230 nan 0.000 0.460 126 A N 0.389 123.248 122.820 0.065 0.000 2.605 126 A HA 0.722 5.045 4.320 0.006 0.000 0.294 126 A C -1.240 176.380 177.584 0.059 0.000 1.062 126 A CA -0.687 51.379 52.037 0.047 0.000 0.682 126 A CB 1.416 20.434 19.000 0.029 0.000 1.278 126 A HN 0.217 nan 8.150 nan 0.000 0.410 127 R N 0.371 120.900 120.500 0.048 0.000 2.799 127 R HA 0.787 5.130 4.340 0.006 0.000 0.270 127 R C -1.123 175.199 176.300 0.036 0.000 1.010 127 R CA -0.412 55.720 56.100 0.053 0.000 0.916 127 R CB 0.949 31.283 30.300 0.056 0.000 1.228 127 R HN 0.410 nan 8.270 nan 0.000 0.469 128 D N 0.194 120.616 120.400 0.037 0.000 2.870 128 D HA -0.144 4.499 4.640 0.006 0.000 0.228 128 D C -0.211 176.103 176.300 0.023 0.000 1.147 128 D CA 1.548 55.564 54.000 0.027 0.000 0.757 128 D CB -1.206 39.604 40.800 0.017 0.000 1.091 128 D HN 0.590 nan 8.370 nan 0.000 0.429 129 I N -2.645 117.939 120.570 0.025 0.000 2.392 129 I HA 0.520 4.693 4.170 0.006 0.000 0.295 129 I C 0.202 176.327 176.117 0.013 0.000 0.985 129 I CA -0.712 60.597 61.300 0.015 0.000 1.221 129 I CB 1.538 39.545 38.000 0.011 0.000 1.366 129 I HN -0.211 nan 8.210 nan 0.000 0.467 130 Q N 3.170 122.974 119.800 0.007 0.000 2.528 130 Q HA 0.615 4.959 4.340 0.006 0.000 0.289 130 Q C 0.414 176.413 176.000 -0.003 0.000 1.091 130 Q CA -0.441 55.364 55.803 0.004 0.000 0.797 130 Q CB 2.237 30.980 28.738 0.007 0.000 1.466 130 Q HN 1.060 nan 8.270 nan 0.000 0.436 131 G N 1.361 110.157 108.800 -0.006 0.000 2.634 131 G HA2 -0.444 3.519 3.960 0.006 0.000 0.309 131 G HA3 -0.444 3.519 3.960 0.006 0.000 0.309 131 G C 0.744 175.636 174.900 -0.013 0.000 1.265 131 G CA 1.057 46.151 45.100 -0.010 0.000 0.998 131 G HN 0.762 nan 8.290 nan 0.000 0.551 132 E N 1.008 121.200 120.200 -0.013 0.000 2.150 132 E HA 0.245 4.598 4.350 0.006 0.000 0.193 132 E C 2.798 179.389 176.600 -0.016 0.000 0.985 132 E CA 2.323 58.714 56.400 -0.016 0.000 0.814 132 E CB -0.785 28.907 29.700 -0.014 0.000 0.752 132 E HN 1.200 nan 8.360 nan 0.000 0.466 133 A N 0.454 123.267 122.820 -0.012 0.000 1.940 133 A HA -0.147 4.177 4.320 0.006 0.000 0.219 133 A C 2.135 179.711 177.584 -0.015 0.000 1.176 133 A CA 1.651 53.682 52.037 -0.011 0.000 0.631 133 A CB -0.652 18.345 19.000 -0.004 0.000 0.814 133 A HN 0.408 nan 8.150 nan 0.000 0.446 134 L N -0.216 120.998 121.223 -0.014 0.000 2.071 134 L HA -0.030 4.313 4.340 0.006 0.000 0.201 134 L C 2.756 179.608 176.870 -0.030 0.000 1.076 134 L CA 2.852 57.681 54.840 -0.018 0.000 0.755 134 L CB -1.049 41.003 42.059 -0.011 0.000 0.915 134 L HN 0.493 nan 8.230 nan 0.000 0.445 135 T N -3.115 111.426 114.554 -0.023 0.000 2.833 135 T HA -0.064 4.289 4.350 0.006 0.000 0.269 135 T C 1.938 176.623 174.700 -0.025 0.000 1.054 135 T CA 0.932 63.022 62.100 -0.017 0.000 1.135 135 T CB -1.455 67.402 68.868 -0.018 0.000 0.869 135 T HN 0.398 nan 8.240 nan 0.000 0.466 136 G N 1.639 110.421 108.800 -0.030 0.000 2.402 136 G HA2 -0.186 3.777 3.960 0.006 0.000 0.216 136 G HA3 -0.186 3.777 3.960 0.006 0.000 0.216 136 G C 1.608 176.475 174.900 -0.055 0.000 1.162 136 G CA 1.005 46.084 45.100 -0.035 0.000 0.777 136 G HN 0.578 nan 8.290 nan 0.000 0.539 137 K N 0.200 120.563 120.400 -0.061 0.000 2.097 137 K HA 0.100 4.423 4.320 0.006 0.000 0.206 137 K C 2.423 178.931 176.600 -0.154 0.000 1.049 137 K CA 0.819 57.054 56.287 -0.086 0.000 0.933 137 K CB -0.405 32.056 32.500 -0.065 0.000 0.717 137 K HN 0.343 nan 8.250 nan 0.000 0.442 138 L N 0.354 121.471 121.223 -0.176 0.000 2.027 138 L HA -0.155 4.188 4.340 0.006 0.000 0.206 138 L C 2.440 179.127 176.870 -0.305 0.000 1.074 138 L CA 1.425 56.065 54.840 -0.334 0.000 0.745 138 L CB -0.396 41.420 42.059 -0.405 0.000 0.898 138 L HN 0.167 nan 8.230 nan 0.000 0.433 139 K N 0.043 120.379 120.400 -0.107 0.000 2.089 139 K HA -0.288 4.035 4.320 0.006 0.000 0.210 139 K C 2.031 178.578 176.600 -0.090 0.000 1.048 139 K CA 2.140 58.407 56.287 -0.034 0.000 0.926 139 K CB -0.118 32.380 32.500 -0.004 0.000 0.714 139 K HN 0.353 nan 8.250 nan 0.000 0.448 140 E N 0.438 120.572 120.200 -0.110 0.000 2.358 140 E HA -0.139 4.215 4.350 0.006 0.000 0.195 140 E C 1.638 178.149 176.600 -0.149 0.000 1.010 140 E CA 0.565 56.904 56.400 -0.101 0.000 0.856 140 E CB 0.148 29.802 29.700 -0.076 0.000 0.795 140 E HN 0.307 nan 8.360 nan 0.000 0.504 141 L N 0.401 121.470 121.223 -0.257 0.000 2.298 141 L HA 0.205 4.548 4.340 0.006 0.000 0.209 141 L C 1.270 177.930 176.870 -0.350 0.000 1.084 141 L CA 0.133 54.745 54.840 -0.380 0.000 0.816 141 L CB 0.147 41.774 42.059 -0.719 0.000 0.967 141 L HN 0.078 nan 8.230 nan 0.000 0.460 142 L N 0.000 121.018 121.223 -0.342 0.000 2.949 142 L HA 0.000 4.343 4.340 0.006 0.000 0.249 142 L CA 0.000 54.677 54.840 -0.272 0.000 0.813 142 L CB 0.000 41.717 42.059 -0.570 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502