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 1m4j_1_A DATA FIRST_RESID 7 DATA SEQUENCE IQASEDVKEI FARARNGKYR LLKISIENEQ LVVGSCSPPS DSWEQDYDSF DATA SEQUENCE VLPLLEDKQP CYVLFRLDSQ NAQGYEWIFI AWSPDHSHVR QKMLYAATRA DATA SEQUENCE TLKKEFGGGH IKDEVFGTVK EDVSLHGYKK YLL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.124 176.117 0.012 0.000 1.063 7 I CA 0.000 61.304 61.300 0.007 0.000 1.566 7 I CB 0.000 38.006 38.000 0.010 0.000 1.214 8 Q N 1.651 121.455 119.800 0.008 0.000 2.501 8 Q HA 0.887 5.227 4.340 -0.000 0.000 0.288 8 Q C -1.261 174.738 176.000 -0.001 0.000 1.051 8 Q CA -0.774 55.035 55.803 0.010 0.000 0.788 8 Q CB 2.629 31.370 28.738 0.004 0.000 1.469 8 Q HN 0.264 nan 8.270 nan 0.000 0.416 9 A N 1.309 124.127 122.820 -0.003 0.000 2.290 9 A HA 0.573 4.893 4.320 -0.000 0.000 0.310 9 A C 0.196 177.728 177.584 -0.087 0.000 1.202 9 A CA -0.232 51.772 52.037 -0.055 0.000 0.837 9 A CB 0.682 19.643 19.000 -0.065 0.000 1.139 9 A HN 0.801 nan 8.150 nan 0.000 0.509 10 S N 1.800 117.435 115.700 -0.109 0.000 2.606 10 S HA 0.144 4.614 4.470 -0.000 0.000 0.257 10 S C 0.551 175.074 174.600 -0.129 0.000 1.327 10 S CA -0.113 58.029 58.200 -0.096 0.000 0.984 10 S CB 0.487 63.636 63.200 -0.084 0.000 0.941 10 S HN 0.650 nan 8.310 nan 0.000 0.576 11 E N 0.557 120.701 120.200 -0.094 0.000 2.274 11 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 11 E C 1.254 177.787 176.600 -0.111 0.000 0.996 11 E CA 0.631 56.976 56.400 -0.093 0.000 0.840 11 E CB -0.397 29.270 29.700 -0.056 0.000 0.772 11 E HN 0.645 nan 8.360 nan 0.000 0.491 12 D N 0.350 120.685 120.400 -0.108 0.000 2.117 12 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 12 D C 2.034 178.236 176.300 -0.164 0.000 0.987 12 D CA 0.701 54.640 54.000 -0.102 0.000 0.829 12 D CB 0.107 40.859 40.800 -0.080 0.000 0.961 12 D HN 0.031 nan 8.370 nan 0.000 0.460 13 V N 1.087 120.850 119.914 -0.252 0.000 2.453 13 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 13 V C 2.274 177.949 176.094 -0.698 0.000 1.048 13 V CA 1.335 63.357 62.300 -0.463 0.000 1.049 13 V CB -0.273 31.228 31.823 -0.536 0.000 0.672 13 V HN 0.143 nan 8.190 nan 0.000 0.457 14 K N -0.334 119.769 120.400 -0.494 0.000 2.283 14 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 14 K C 2.185 178.712 176.600 -0.121 0.000 1.048 14 K CA 0.902 56.993 56.287 -0.327 0.000 0.948 14 K CB -0.076 32.340 32.500 -0.140 0.000 0.742 14 K HN 0.437 nan 8.250 nan 0.000 0.458 15 E N 1.147 121.283 120.200 -0.107 0.000 2.107 15 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 15 E C 1.887 178.504 176.600 0.028 0.000 0.982 15 E CA 0.832 57.217 56.400 -0.026 0.000 0.809 15 E CB 0.089 29.774 29.700 -0.024 0.000 0.756 15 E HN 0.290 nan 8.360 nan 0.000 0.459 16 I N 0.166 120.735 120.570 -0.002 0.000 2.315 16 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 16 I C 2.237 178.515 176.117 0.267 0.000 1.117 16 I CA 0.795 62.160 61.300 0.108 0.000 1.404 16 I CB -0.332 37.679 38.000 0.019 0.000 1.071 16 I HN 0.095 nan 8.210 nan 0.000 0.419 17 F N 1.005 120.977 119.950 0.037 0.000 2.126 17 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 17 F C 2.720 178.490 175.800 -0.051 0.000 1.096 17 F CA 0.611 58.627 58.000 0.026 0.000 1.255 17 F CB -0.262 38.720 39.000 -0.029 0.000 0.997 17 F HN 0.102 nan 8.300 nan 0.000 0.479 18 A N 0.573 123.484 122.820 0.153 0.000 1.898 18 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 18 A C 2.124 179.770 177.584 0.105 0.000 1.181 18 A CA 1.276 53.346 52.037 0.055 0.000 0.620 18 A CB -0.653 18.369 19.000 0.035 0.000 0.819 18 A HN 0.276 nan 8.150 nan 0.000 0.442 19 R N -0.502 120.095 120.500 0.160 0.000 2.081 19 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 19 R C 2.499 178.943 176.300 0.240 0.000 1.131 19 R CA 1.199 57.401 56.100 0.170 0.000 0.960 19 R CB -0.484 29.944 30.300 0.212 0.000 0.856 19 R HN 0.519 nan 8.270 nan 0.000 0.436 20 A N 1.427 124.494 122.820 0.412 0.000 1.877 20 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 20 A C 2.070 179.985 177.584 0.551 0.000 1.186 20 A CA 1.240 53.616 52.037 0.566 0.000 0.620 20 A CB -0.398 18.943 19.000 0.568 0.000 0.822 20 A HN 0.222 nan 8.150 nan 0.000 0.443 21 R N -0.713 120.019 120.500 0.387 0.000 2.193 21 R HA -0.106 4.233 4.340 -0.000 0.000 0.229 21 R C 1.694 178.183 176.300 0.315 0.000 1.110 21 R CA 1.219 57.546 56.100 0.378 0.000 0.988 21 R CB -0.376 29.848 30.300 -0.126 0.000 0.871 21 R HN 0.585 nan 8.270 nan 0.000 0.458 22 N N -0.317 118.510 118.700 0.212 0.000 2.512 22 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 22 N C 0.904 176.548 175.510 0.224 0.000 1.073 22 N CA 1.274 54.429 53.050 0.175 0.000 0.911 22 N CB 0.407 38.950 38.487 0.093 0.000 0.964 22 N HN 0.350 nan 8.380 nan 0.000 0.447 23 G N -0.414 108.484 108.800 0.163 0.000 2.211 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.201 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.201 23 G C 1.006 175.838 174.900 -0.113 0.000 0.997 23 G CA 0.295 45.356 45.100 -0.065 0.000 0.652 23 G HN 0.370 nan 8.290 nan 0.000 0.500 24 K N -0.784 119.561 120.400 -0.092 0.000 2.209 24 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 24 K C 0.292 176.623 176.600 -0.450 0.000 1.048 24 K CA 0.910 57.021 56.287 -0.293 0.000 0.940 24 K CB 0.010 32.270 32.500 -0.400 0.000 0.729 24 K HN 0.537 nan 8.250 nan 0.000 0.451 25 Y N -1.016 119.309 120.300 0.042 0.000 2.446 25 Y HA 0.217 4.766 4.550 -0.000 0.000 0.345 25 Y C 0.976 176.842 175.900 -0.058 0.000 0.984 25 Y CA -1.098 57.027 58.100 0.042 0.000 1.058 25 Y CB 1.762 40.302 38.460 0.133 0.000 1.220 25 Y HN -0.283 nan 8.280 nan 0.000 0.455 26 R N 1.612 122.161 120.500 0.080 0.000 2.156 26 R HA 0.296 4.636 4.340 -0.000 0.000 0.207 26 R C -0.970 175.173 176.300 -0.261 0.000 1.040 26 R CA 0.816 56.783 56.100 -0.221 0.000 1.013 26 R CB 0.211 30.469 30.300 -0.069 0.000 0.931 26 R HN 0.692 nan 8.270 nan 0.000 0.465 27 L N 0.232 121.495 121.223 0.068 0.000 2.445 27 L HA 0.520 4.860 4.340 -0.000 0.000 0.262 27 L C -1.938 174.995 176.870 0.106 0.000 0.974 27 L CA -0.929 53.986 54.840 0.125 0.000 0.822 27 L CB 1.854 44.032 42.059 0.197 0.000 1.339 27 L HN -0.021 nan 8.230 nan 0.000 0.409 28 L N 4.202 125.483 121.223 0.096 0.000 2.409 28 L HA 0.534 4.873 4.340 -0.000 0.000 0.272 28 L C -0.881 176.003 176.870 0.024 0.000 0.980 28 L CA -0.651 54.185 54.840 -0.007 0.000 0.826 28 L CB 2.064 44.096 42.059 -0.045 0.000 1.268 28 L HN 0.567 nan 8.230 nan 0.000 0.407 29 K N 4.293 124.708 120.400 0.023 0.000 2.240 29 K HA 0.552 4.872 4.320 -0.000 0.000 0.271 29 K C -1.096 175.570 176.600 0.111 0.000 1.018 29 K CA -0.607 55.722 56.287 0.070 0.000 0.874 29 K CB 1.112 33.633 32.500 0.036 0.000 1.098 29 K HN 0.391 nan 8.250 nan 0.000 0.458 30 I N 2.715 123.409 120.570 0.207 0.000 2.404 30 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 30 I C -0.109 176.227 176.117 0.365 0.000 0.992 30 I CA -0.544 60.924 61.300 0.280 0.000 1.149 30 I CB 1.444 39.649 38.000 0.342 0.000 1.315 30 I HN 0.586 nan 8.210 nan 0.000 0.446 31 S N 5.860 121.727 115.700 0.280 0.000 2.671 31 S HA 0.705 5.175 4.470 -0.000 0.000 0.299 31 S C -0.331 174.377 174.600 0.180 0.000 1.116 31 S CA -0.615 57.764 58.200 0.298 0.000 0.912 31 S CB 2.580 65.910 63.200 0.216 0.000 1.130 31 S HN 0.378 nan 8.310 nan 0.000 0.501 32 I N 1.893 122.511 120.570 0.080 0.000 2.354 32 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 32 I C -0.271 175.859 176.117 0.021 0.000 1.007 32 I CA -0.098 61.161 61.300 -0.068 0.000 1.167 32 I CB 1.280 39.055 38.000 -0.376 0.000 1.320 32 I HN 0.607 nan 8.210 nan 0.000 0.458 33 E N 7.419 127.634 120.200 0.025 0.000 2.241 33 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 33 E C -0.676 175.932 176.600 0.014 0.000 0.882 33 E CA -0.511 55.908 56.400 0.031 0.000 0.769 33 E CB 0.839 30.562 29.700 0.037 0.000 1.185 33 E HN 0.546 nan 8.360 nan 0.000 0.415 34 N N 4.798 123.506 118.700 0.012 0.000 2.727 34 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 34 N C -0.914 174.596 175.510 0.000 0.000 1.040 34 N CA 1.275 54.329 53.050 0.006 0.000 0.712 34 N CB -0.564 37.925 38.487 0.004 0.000 0.912 34 N HN 0.821 nan 8.380 nan 0.000 0.545 35 E N -2.035 118.163 120.200 -0.003 0.000 2.440 35 E HA -0.277 4.072 4.350 -0.000 0.000 0.246 35 E C 0.146 176.741 176.600 -0.009 0.000 1.165 35 E CA 1.180 57.576 56.400 -0.008 0.000 0.726 35 E CB -1.201 28.498 29.700 -0.002 0.000 1.271 35 E HN 0.842 nan 8.360 nan 0.000 0.397 36 Q N -0.387 119.407 119.800 -0.010 0.000 2.340 36 Q HA 0.527 4.867 4.340 -0.000 0.000 0.276 36 Q C -0.991 175.009 176.000 0.001 0.000 1.048 36 Q CA -0.761 55.037 55.803 -0.008 0.000 0.832 36 Q CB 1.403 30.136 28.738 -0.010 0.000 1.373 36 Q HN 0.195 nan 8.270 nan 0.000 0.409 37 L N 3.817 125.045 121.223 0.008 0.000 2.313 37 L HA 0.479 4.819 4.340 -0.000 0.000 0.282 37 L C -0.186 176.693 176.870 0.016 0.000 1.092 37 L CA -0.537 54.328 54.840 0.041 0.000 0.831 37 L CB 0.950 43.045 42.059 0.060 0.000 1.159 37 L HN 0.477 nan 8.230 nan 0.000 0.442 38 V N 1.765 121.707 119.914 0.046 0.000 2.962 38 V HA 0.587 4.707 4.120 -0.000 0.000 0.313 38 V C -0.346 175.775 176.094 0.045 0.000 1.099 38 V CA -0.833 61.476 62.300 0.016 0.000 0.971 38 V CB 2.151 33.983 31.823 0.015 0.000 1.028 38 V HN 0.292 nan 8.190 nan 0.000 0.430 39 V N 3.372 123.289 119.914 0.004 0.000 2.406 39 V HA 0.572 4.691 4.120 -0.000 0.000 0.272 39 V C 1.250 177.345 176.094 0.000 0.000 1.043 39 V CA 0.944 63.252 62.300 0.013 0.000 0.915 39 V CB 0.512 32.316 31.823 -0.032 0.000 0.988 39 V HN 1.216 nan 8.190 nan 0.000 0.466 40 G N 3.337 112.148 108.800 0.018 0.000 2.570 40 G HA2 0.099 4.059 3.960 -0.000 0.000 0.209 40 G HA3 0.099 4.059 3.960 -0.000 0.000 0.209 40 G C 0.593 175.480 174.900 -0.022 0.000 1.168 40 G CA 0.607 45.712 45.100 0.008 0.000 0.831 40 G HN 0.636 nan 8.290 nan 0.000 0.564 41 S N -1.206 114.475 115.700 -0.031 0.000 2.542 41 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 41 S C -0.748 173.792 174.600 -0.100 0.000 1.089 41 S CA -0.485 57.679 58.200 -0.061 0.000 0.961 41 S CB 1.119 64.290 63.200 -0.049 0.000 1.062 41 S HN 0.965 nan 8.310 nan 0.000 0.483 42 C N 1.559 120.773 119.300 -0.145 0.000 2.985 42 C HA 0.936 5.396 4.460 -0.000 0.000 0.314 42 C C -0.699 174.225 174.990 -0.109 0.000 1.215 42 C CA -0.769 58.119 59.018 -0.218 0.000 1.414 42 C CB 0.819 28.194 27.740 -0.609 0.000 1.842 42 C HN 0.702 nan 8.230 nan 0.000 0.477 43 S N 2.214 117.905 115.700 -0.016 0.000 2.571 43 S HA 0.772 5.241 4.470 -0.000 0.000 0.284 43 S C -2.957 171.752 174.600 0.182 0.000 1.128 43 S CA -0.540 57.631 58.200 -0.048 0.000 0.970 43 S CB 1.957 64.889 63.200 -0.446 0.000 1.039 43 S HN 0.735 nan 8.310 nan 0.000 0.485 44 P HA 0.402 nan 4.420 nan 0.000 0.276 44 P C -2.676 174.729 177.300 0.175 0.000 1.252 44 P CA -1.516 61.653 63.100 0.115 0.000 0.802 44 P CB -0.268 31.444 31.700 0.021 0.000 1.035 45 P HA 0.119 nan 4.420 nan 0.000 0.274 45 P C 0.250 177.634 177.300 0.139 0.000 1.231 45 P CA 0.239 63.399 63.100 0.100 0.000 0.790 45 P CB 0.695 32.363 31.700 -0.053 0.000 0.951 46 S N 0.285 116.067 115.700 0.138 0.000 3.334 46 S HA 0.152 4.622 4.470 -0.000 0.000 0.224 46 S C 0.339 174.957 174.600 0.030 0.000 0.959 46 S CA 0.182 58.454 58.200 0.120 0.000 0.815 46 S CB -0.186 63.152 63.200 0.230 0.000 0.861 46 S HN 0.372 nan 8.310 nan 0.000 0.596 47 D N 0.831 121.216 120.400 -0.024 0.000 2.602 47 D HA 0.332 4.972 4.640 -0.000 0.000 0.228 47 D C -0.039 176.236 176.300 -0.042 0.000 1.202 47 D CA -0.002 53.976 54.000 -0.036 0.000 1.084 47 D CB 0.527 41.296 40.800 -0.051 0.000 1.204 47 D HN 0.490 nan 8.370 nan 0.000 0.629 48 S N 0.271 115.942 115.700 -0.048 0.000 2.624 48 S HA 0.028 4.498 4.470 -0.000 0.000 0.263 48 S C 1.512 176.111 174.600 -0.002 0.000 1.287 48 S CA -0.772 57.419 58.200 -0.015 0.000 0.990 48 S CB 0.529 63.694 63.200 -0.058 0.000 0.950 48 S HN 0.726 nan 8.310 nan 0.000 0.561 49 W N 1.148 122.454 121.300 0.009 0.000 2.342 49 W HA -0.106 4.554 4.660 0.000 0.000 0.297 49 W C 1.071 177.717 176.519 0.211 0.000 1.213 49 W CA 1.473 58.893 57.345 0.124 0.000 1.251 49 W CB -1.125 28.441 29.460 0.176 0.000 1.136 49 W HN 0.812 nan 8.180 nan 0.000 0.526 50 E N 0.747 120.428 120.200 -0.865 0.000 2.152 50 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 50 E C 2.317 178.705 176.600 -0.354 0.000 0.983 50 E CA 1.478 57.353 56.400 -0.875 0.000 0.818 50 E CB -0.315 28.775 29.700 -1.016 0.000 0.758 50 E HN 0.469 nan 8.360 nan 0.000 0.467 51 Q N 0.406 120.048 119.800 -0.263 0.000 2.172 51 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 51 Q C 1.269 177.155 176.000 -0.191 0.000 0.964 51 Q CA 0.925 56.621 55.803 -0.178 0.000 0.855 51 Q CB 0.198 28.851 28.738 -0.141 0.000 0.918 51 Q HN 0.187 nan 8.270 nan 0.000 0.444 52 D N -0.409 119.849 120.400 -0.237 0.000 2.213 52 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 52 D C 1.276 177.376 176.300 -0.333 0.000 0.961 52 D CA 0.415 54.064 54.000 -0.586 0.000 0.853 52 D CB -0.194 40.150 40.800 -0.760 0.000 0.967 52 D HN 0.182 nan 8.370 nan 0.000 0.496 53 Y N 2.126 122.346 120.300 -0.134 0.000 1.911 53 Y HA -0.345 4.204 4.550 -0.000 0.000 0.244 53 Y C 1.968 177.752 175.900 -0.192 0.000 1.139 53 Y CA 2.180 60.098 58.100 -0.303 0.000 1.070 53 Y CB -0.088 38.139 38.460 -0.387 0.000 0.919 53 Y HN -0.117 nan 8.280 nan 0.000 0.497 54 D N -0.798 119.731 120.400 0.215 0.000 2.144 54 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 54 D C 2.392 178.740 176.300 0.080 0.000 0.984 54 D CA 1.700 55.788 54.000 0.146 0.000 0.834 54 D CB -0.543 40.319 40.800 0.103 0.000 0.955 54 D HN 0.488 nan 8.370 nan 0.000 0.465 55 S N -0.444 115.314 115.700 0.096 0.000 2.423 55 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 55 S C 1.810 176.630 174.600 0.367 0.000 1.014 55 S CA 0.526 58.836 58.200 0.184 0.000 0.965 55 S CB -0.350 62.965 63.200 0.191 0.000 0.785 55 S HN 0.063 nan 8.310 nan 0.000 0.495 56 F N 1.216 121.176 119.950 0.016 0.000 2.317 56 F HA 0.334 4.860 4.527 -0.000 0.000 0.290 56 F C 2.462 178.235 175.800 -0.045 0.000 1.075 56 F CA -0.750 57.266 58.000 0.025 0.000 1.380 56 F CB -0.926 38.156 39.000 0.138 0.000 1.093 56 F HN 0.061 nan 8.300 nan 0.000 0.524 57 V N 0.004 119.950 119.914 0.053 0.000 2.273 57 V HA -0.189 3.931 4.120 -0.000 0.000 0.242 57 V C 2.509 178.508 176.094 -0.158 0.000 1.035 57 V CA 0.978 63.194 62.300 -0.140 0.000 1.013 57 V CB -0.699 30.840 31.823 -0.473 0.000 0.652 57 V HN 0.110 nan 8.190 nan 0.000 0.452 58 L N 0.049 121.196 121.223 -0.128 0.000 2.043 58 L HA -0.134 4.205 4.340 -0.000 0.000 0.212 58 L C 0.277 177.051 176.870 -0.160 0.000 1.075 58 L CA 2.425 57.169 54.840 -0.160 0.000 0.752 58 L CB -3.043 38.969 42.059 -0.080 0.000 0.891 58 L HN 0.359 nan 8.230 nan 0.000 0.432 59 P HA -0.110 nan 4.420 nan 0.000 0.222 59 P C 1.956 179.195 177.300 -0.101 0.000 1.147 59 P CA 0.991 64.046 63.100 -0.075 0.000 0.790 59 P CB 0.061 31.740 31.700 -0.034 0.000 0.780 60 L N -1.843 119.303 121.223 -0.128 0.000 2.591 60 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 60 L C 0.713 177.460 176.870 -0.204 0.000 1.133 60 L CA 0.014 54.777 54.840 -0.128 0.000 0.880 60 L CB -0.412 41.589 42.059 -0.097 0.000 1.033 60 L HN -0.050 nan 8.230 nan 0.000 0.450 61 L N 1.342 122.351 121.223 -0.357 0.000 2.282 61 L HA 0.191 4.530 4.340 -0.000 0.000 0.287 61 L C 0.334 177.063 176.870 -0.235 0.000 1.075 61 L CA -0.182 54.266 54.840 -0.654 0.000 0.839 61 L CB 0.281 41.484 42.059 -1.427 0.000 1.219 61 L HN 0.151 nan 8.230 nan 0.000 0.434 62 E N 2.133 122.358 120.200 0.042 0.000 2.392 62 E HA -0.037 4.313 4.350 -0.000 0.000 0.264 62 E C 0.125 176.929 176.600 0.339 0.000 1.024 62 E CA -0.372 56.123 56.400 0.159 0.000 0.903 62 E CB 1.291 31.062 29.700 0.119 0.000 0.963 62 E HN 0.493 nan 8.360 nan 0.000 0.432 63 D N 2.170 122.701 120.400 0.218 0.000 2.178 63 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 63 D C 0.384 176.786 176.300 0.171 0.000 0.980 63 D CA 1.476 55.614 54.000 0.229 0.000 0.842 63 D CB 0.235 41.119 40.800 0.140 0.000 0.948 63 D HN 0.317 nan 8.370 nan 0.000 0.472 64 K N -0.060 120.409 120.400 0.116 0.000 2.826 64 K HA 0.181 4.501 4.320 -0.000 0.000 0.206 64 K C -0.301 176.314 176.600 0.025 0.000 1.116 64 K CA -0.215 56.113 56.287 0.069 0.000 1.045 64 K CB 1.175 33.716 32.500 0.068 0.000 0.758 64 K HN -0.139 nan 8.250 nan 0.000 0.465 65 Q N 1.263 121.076 119.800 0.021 0.000 2.263 65 Q HA 0.317 4.657 4.340 -0.000 0.000 0.262 65 Q C -3.022 172.907 176.000 -0.118 0.000 0.984 65 Q CA -2.094 53.689 55.803 -0.034 0.000 0.813 65 Q CB 2.062 30.813 28.738 0.021 0.000 1.299 65 Q HN -0.130 nan 8.270 nan 0.000 0.428 66 P HA 0.403 nan 4.420 nan 0.000 0.274 66 P C -0.794 176.059 177.300 -0.745 0.000 1.256 66 P CA -0.330 62.361 63.100 -0.682 0.000 0.795 66 P CB 0.684 31.744 31.700 -1.067 0.000 1.038 67 C N -1.169 117.811 119.300 -0.533 0.000 3.211 67 C HA 0.608 5.068 4.460 -0.000 0.000 0.350 67 C C -1.908 173.028 174.990 -0.090 0.000 1.413 67 C CA -0.914 57.974 59.018 -0.217 0.000 1.203 67 C CB 0.031 27.795 27.740 0.041 0.000 1.506 67 C HN 0.528 nan 8.230 nan 0.000 0.448 68 Y N -0.019 120.470 120.300 0.315 0.000 2.446 68 Y HA 0.749 5.299 4.550 -0.000 0.000 0.345 68 Y C -0.011 176.021 175.900 0.221 0.000 0.984 68 Y CA -1.047 57.253 58.100 0.333 0.000 1.058 68 Y CB 2.193 40.925 38.460 0.453 0.000 1.220 68 Y HN 0.628 nan 8.280 nan 0.000 0.455 69 V N 4.601 124.743 119.914 0.380 0.000 2.531 69 V HA 0.368 4.487 4.120 -0.000 0.000 0.301 69 V C -0.681 175.544 176.094 0.218 0.000 1.034 69 V CA -0.832 61.598 62.300 0.217 0.000 0.865 69 V CB 1.858 33.754 31.823 0.121 0.000 0.995 69 V HN 0.600 nan 8.190 nan 0.000 0.424 70 L N 5.383 126.653 121.223 0.078 0.000 2.262 70 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 70 L C -0.949 176.135 176.870 0.358 0.000 1.035 70 L CA -0.218 54.621 54.840 -0.001 0.000 0.820 70 L CB 1.156 42.826 42.059 -0.648 0.000 1.204 70 L HN 0.565 nan 8.230 nan 0.000 0.424 71 F N 4.200 124.306 119.950 0.260 0.000 2.426 71 F HA 0.455 4.982 4.527 -0.000 0.000 0.348 71 F C 0.314 176.081 175.800 -0.055 0.000 1.124 71 F CA -0.636 57.428 58.000 0.106 0.000 1.008 71 F CB 1.142 40.094 39.000 -0.080 0.000 1.139 71 F HN 0.364 nan 8.300 nan 0.000 0.452 72 R N 6.641 126.562 120.500 -0.965 0.000 2.340 72 R HA 0.485 4.825 4.340 -0.000 0.000 0.300 72 R C -0.858 174.945 176.300 -0.829 0.000 1.069 72 R CA -0.372 54.873 56.100 -1.426 0.000 0.984 72 R CB 0.607 29.748 30.300 -1.932 0.000 1.003 72 R HN 0.810 nan 8.270 nan 0.000 0.459 73 L N 2.482 123.335 121.223 -0.617 0.000 2.488 73 L HA 0.170 4.510 4.340 -0.000 0.000 0.249 73 L C 0.828 177.498 176.870 -0.334 0.000 1.151 73 L CA -0.551 53.996 54.840 -0.489 0.000 0.806 73 L CB 0.756 42.496 42.059 -0.530 0.000 1.261 73 L HN 0.681 nan 8.230 nan 0.000 0.484 74 D N -1.016 119.283 120.400 -0.168 0.000 2.346 74 D HA 0.014 4.653 4.640 -0.000 0.000 0.206 74 D C 0.723 177.110 176.300 0.145 0.000 1.001 74 D CA 0.310 54.340 54.000 0.049 0.000 0.871 74 D CB 0.329 41.248 40.800 0.197 0.000 0.943 74 D HN 0.518 nan 8.370 nan 0.000 0.518 75 S N -0.061 115.662 115.700 0.038 0.000 2.632 75 S HA 0.464 4.934 4.470 -0.000 0.000 0.267 75 S C 0.087 174.729 174.600 0.070 0.000 1.276 75 S CA -0.650 57.580 58.200 0.050 0.000 0.998 75 S CB 1.961 65.162 63.200 0.001 0.000 0.953 75 S HN -0.032 nan 8.310 nan 0.000 0.547 76 Q N 0.663 120.470 119.800 0.012 0.000 2.451 76 Q HA 0.484 4.824 4.340 -0.000 0.000 0.281 76 Q C -0.984 175.015 176.000 -0.001 0.000 1.099 76 Q CA -1.037 54.748 55.803 -0.030 0.000 0.806 76 Q CB 1.752 30.380 28.738 -0.183 0.000 1.419 76 Q HN 0.875 nan 8.270 nan 0.000 0.427 77 N N -0.464 118.250 118.700 0.024 0.000 2.989 77 N HA 0.460 5.200 4.740 -0.000 0.000 0.338 77 N C 0.253 175.773 175.510 0.015 0.000 1.369 77 N CA -0.294 52.774 53.050 0.030 0.000 0.794 77 N CB -0.047 38.475 38.487 0.058 0.000 1.359 77 N HN 0.545 nan 8.380 nan 0.000 0.609 78 A N -1.167 121.662 122.820 0.014 0.000 2.076 78 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 78 A C 1.498 179.090 177.584 0.014 0.000 1.160 78 A CA 1.290 53.330 52.037 0.005 0.000 0.653 78 A CB -0.779 18.222 19.000 0.001 0.000 0.801 78 A HN 0.700 nan 8.150 nan 0.000 0.455 79 Q N -1.498 118.328 119.800 0.043 0.000 2.282 79 Q HA 0.394 4.734 4.340 -0.000 0.000 0.206 79 Q C 0.779 176.876 176.000 0.162 0.000 0.878 79 Q CA 0.233 56.092 55.803 0.093 0.000 0.944 79 Q CB 0.524 29.291 28.738 0.048 0.000 1.100 79 Q HN 0.748 nan 8.270 nan 0.000 0.509 80 G N 0.118 108.963 108.800 0.074 0.000 2.352 80 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.324 80 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.324 80 G C -1.182 173.724 174.900 0.010 0.000 1.249 80 G CA -1.126 43.965 45.100 -0.015 0.000 1.053 80 G HN 0.159 nan 8.290 nan 0.000 0.492 81 Y N 1.921 122.270 120.300 0.081 0.000 2.805 81 Y HA 0.300 4.850 4.550 -0.000 0.000 0.337 81 Y C 1.514 177.469 175.900 0.092 0.000 1.252 81 Y CA 0.910 59.009 58.100 -0.002 0.000 1.515 81 Y CB 0.394 38.767 38.460 -0.145 0.000 1.305 81 Y HN 0.446 nan 8.280 nan 0.000 0.600 82 E N 2.184 122.484 120.200 0.166 0.000 2.277 82 E HA 0.213 4.563 4.350 -0.000 0.000 0.274 82 E C -1.325 175.310 176.600 0.059 0.000 1.022 82 E CA -0.528 55.993 56.400 0.202 0.000 0.853 82 E CB 1.004 30.768 29.700 0.108 0.000 1.086 82 E HN 0.444 nan 8.360 nan 0.000 0.397 83 W N 1.435 122.816 121.300 0.135 0.000 2.882 83 W HA 0.488 5.147 4.660 -0.000 0.000 0.345 83 W C -0.585 175.993 176.519 0.098 0.000 1.125 83 W CA -0.498 56.905 57.345 0.096 0.000 1.167 83 W CB 0.867 30.396 29.460 0.115 0.000 1.431 83 W HN 0.280 nan 8.180 nan 0.000 0.543 84 I N 2.473 123.247 120.570 0.339 0.000 2.377 84 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 84 I C -0.785 175.532 176.117 0.334 0.000 0.987 84 I CA -0.802 60.646 61.300 0.247 0.000 1.185 84 I CB 1.075 39.097 38.000 0.038 0.000 1.341 84 I HN 0.279 nan 8.210 nan 0.000 0.455 85 F N 7.623 127.640 119.950 0.111 0.000 2.332 85 F HA 0.541 5.068 4.527 -0.000 0.000 0.368 85 F C -0.442 175.411 175.800 0.087 0.000 1.110 85 F CA -0.879 57.153 58.000 0.053 0.000 1.087 85 F CB 0.713 39.722 39.000 0.015 0.000 1.235 85 F HN 0.289 nan 8.300 nan 0.000 0.470 86 I N 6.175 126.981 120.570 0.394 0.000 2.321 86 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 86 I C -0.106 176.132 176.117 0.202 0.000 0.998 86 I CA -0.568 60.846 61.300 0.189 0.000 1.227 86 I CB 1.634 39.731 38.000 0.163 0.000 1.368 86 I HN 0.589 nan 8.210 nan 0.000 0.466 87 A N 8.048 130.934 122.820 0.110 0.000 2.256 87 A HA 0.296 4.615 4.320 -0.000 0.000 0.317 87 A C -0.968 176.694 177.584 0.131 0.000 1.318 87 A CA -0.481 51.686 52.037 0.217 0.000 0.894 87 A CB 0.420 19.576 19.000 0.260 0.000 1.165 87 A HN 0.876 nan 8.150 nan 0.000 0.525 88 W N 3.219 124.444 121.300 -0.125 0.000 2.349 88 W HA 0.558 5.217 4.660 -0.000 0.000 0.309 88 W C -1.259 175.073 176.519 -0.312 0.000 1.083 88 W CA -0.457 56.736 57.345 -0.253 0.000 1.224 88 W CB 1.580 30.931 29.460 -0.182 0.000 1.256 88 W HN 0.503 nan 8.180 nan 0.000 0.461 89 S N 7.446 122.588 115.700 -0.931 0.000 2.381 89 S HA 0.237 4.706 4.470 -0.000 0.000 0.193 89 S C -2.534 171.517 174.600 -0.916 0.000 1.287 89 S CA -0.769 56.965 58.200 -0.777 0.000 1.199 89 S CB 1.546 64.567 63.200 -0.298 0.000 1.214 89 S HN 0.281 nan 8.310 nan 0.000 0.444 90 P HA 0.103 nan 4.420 nan 0.000 0.268 90 P C 0.354 177.379 177.300 -0.458 0.000 1.208 90 P CA -0.113 62.501 63.100 -0.809 0.000 0.777 90 P CB 0.556 31.933 31.700 -0.539 0.000 0.875 91 D N 0.033 120.182 120.400 -0.418 0.000 2.219 91 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 91 D C 0.921 177.021 176.300 -0.333 0.000 0.970 91 D CA 1.402 55.178 54.000 -0.373 0.000 0.851 91 D CB -0.150 40.386 40.800 -0.440 0.000 0.943 91 D HN 0.534 nan 8.370 nan 0.000 0.488 92 H N 0.365 119.365 119.070 -0.117 0.000 2.536 92 H HA 0.228 4.784 4.556 -0.000 0.000 0.276 92 H C 0.431 175.724 175.328 -0.057 0.000 1.019 92 H CA -0.003 56.006 56.048 -0.066 0.000 1.159 92 H CB 0.136 29.874 29.762 -0.039 0.000 1.373 92 H HN -0.077 nan 8.280 nan 0.000 0.584 93 S N 0.034 115.721 115.700 -0.022 0.000 2.632 93 S HA 0.084 4.554 4.470 -0.000 0.000 0.271 93 S C 0.081 174.695 174.600 0.025 0.000 1.260 93 S CA -0.600 57.589 58.200 -0.019 0.000 1.010 93 S CB 1.455 64.581 63.200 -0.123 0.000 0.965 93 S HN 0.466 nan 8.310 nan 0.000 0.534 94 H N 1.180 120.240 119.070 -0.017 0.000 2.848 94 H HA 0.151 4.707 4.556 -0.000 0.000 0.341 94 H C 1.396 176.723 175.328 -0.001 0.000 1.060 94 H CA 0.180 56.228 56.048 0.000 0.000 1.444 94 H CB 0.523 30.293 29.762 0.013 0.000 1.446 94 H HN 0.355 nan 8.280 nan 0.000 0.583 95 V N 3.106 122.707 119.914 -0.522 0.000 2.317 95 V HA -0.281 3.838 4.120 -0.000 0.000 0.251 95 V C 2.439 178.449 176.094 -0.140 0.000 1.065 95 V CA 2.221 64.341 62.300 -0.300 0.000 1.049 95 V CB -0.636 30.999 31.823 -0.314 0.000 0.651 95 V HN 0.675 nan 8.190 nan 0.000 0.450 96 R N 0.176 120.624 120.500 -0.086 0.000 2.091 96 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 96 R C 2.480 178.873 176.300 0.154 0.000 1.136 96 R CA 1.947 58.130 56.100 0.139 0.000 0.959 96 R CB -0.700 29.807 30.300 0.346 0.000 0.856 96 R HN 0.643 nan 8.270 nan 0.000 0.437 97 Q N 0.483 120.400 119.800 0.195 0.000 2.084 97 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 97 Q C 1.960 178.078 176.000 0.197 0.000 0.978 97 Q CA 1.713 57.647 55.803 0.218 0.000 0.844 97 Q CB -0.158 28.676 28.738 0.160 0.000 0.898 97 Q HN 0.415 nan 8.270 nan 0.000 0.426 98 K N 0.050 120.493 120.400 0.070 0.000 2.063 98 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 98 K C 2.253 178.911 176.600 0.097 0.000 1.048 98 K CA 1.352 57.665 56.287 0.045 0.000 0.928 98 K CB -0.159 32.331 32.500 -0.016 0.000 0.713 98 K HN 0.185 nan 8.250 nan 0.000 0.442 99 M N 0.322 119.967 119.600 0.074 0.000 2.099 99 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 99 M C 2.278 178.637 176.300 0.099 0.000 1.067 99 M CA 1.165 56.506 55.300 0.067 0.000 1.124 99 M CB -0.317 32.307 32.600 0.041 0.000 1.353 99 M HN 0.099 nan 8.290 nan 0.000 0.410 100 L N -0.435 120.862 121.223 0.122 0.000 2.012 100 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 100 L C 2.152 179.074 176.870 0.086 0.000 1.073 100 L CA 2.056 56.948 54.840 0.087 0.000 0.748 100 L CB -0.785 41.316 42.059 0.070 0.000 0.891 100 L HN 0.182 nan 8.230 nan 0.000 0.431 101 Y N -0.834 119.504 120.300 0.064 0.000 2.242 101 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 101 Y C 2.463 178.484 175.900 0.201 0.000 1.137 101 Y CA 1.238 59.394 58.100 0.094 0.000 1.181 101 Y CB -0.792 37.590 38.460 -0.130 0.000 0.989 101 Y HN 0.280 nan 8.280 nan 0.000 0.527 102 A N -0.249 122.727 122.820 0.261 0.000 1.930 102 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 102 A C 2.336 179.994 177.584 0.123 0.000 1.175 102 A CA 1.530 53.667 52.037 0.167 0.000 0.627 102 A CB -1.016 18.028 19.000 0.073 0.000 0.815 102 A HN 0.360 nan 8.150 nan 0.000 0.443 103 A N -1.381 121.504 122.820 0.108 0.000 2.067 103 A HA 0.082 4.401 4.320 -0.000 0.000 0.217 103 A C 1.965 179.598 177.584 0.082 0.000 1.156 103 A CA 1.787 53.868 52.037 0.072 0.000 0.683 103 A CB -0.526 18.505 19.000 0.052 0.000 0.808 103 A HN 0.375 nan 8.150 nan 0.000 0.455 104 T N -1.454 113.177 114.554 0.128 0.000 3.040 104 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 104 T C 1.801 176.574 174.700 0.121 0.000 1.058 104 T CA 0.183 62.354 62.100 0.119 0.000 0.988 104 T CB 0.022 68.956 68.868 0.110 0.000 0.993 104 T HN 0.491 nan 8.240 nan 0.000 0.519 105 R N 1.657 122.265 120.500 0.181 0.000 2.094 105 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 105 R C 2.538 178.889 176.300 0.084 0.000 1.137 105 R CA 1.765 57.916 56.100 0.085 0.000 0.943 105 R CB -0.458 29.911 30.300 0.115 0.000 0.850 105 R HN 0.366 nan 8.270 nan 0.000 0.433 106 A N -0.167 122.699 122.820 0.077 0.000 1.940 106 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 106 A C 2.170 179.796 177.584 0.072 0.000 1.176 106 A CA 2.066 54.151 52.037 0.081 0.000 0.631 106 A CB -0.778 18.253 19.000 0.052 0.000 0.814 106 A HN 0.473 nan 8.150 nan 0.000 0.446 107 T N 0.023 114.607 114.554 0.051 0.000 2.746 107 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 107 T C 1.828 176.547 174.700 0.030 0.000 1.039 107 T CA 1.468 63.591 62.100 0.038 0.000 1.142 107 T CB -0.356 68.531 68.868 0.033 0.000 0.866 107 T HN 0.333 nan 8.240 nan 0.000 0.444 108 L N 1.641 122.860 121.223 -0.006 0.000 2.046 108 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 108 L C 2.334 179.140 176.870 -0.107 0.000 1.077 108 L CA 1.888 56.683 54.840 -0.075 0.000 0.747 108 L CB -0.617 41.277 42.059 -0.275 0.000 0.896 108 L HN 0.104 nan 8.230 nan 0.000 0.432 109 K N -0.304 120.093 120.400 -0.005 0.000 2.032 109 K HA -0.286 4.033 4.320 -0.000 0.000 0.209 109 K C 2.349 178.964 176.600 0.024 0.000 1.048 109 K CA 2.040 58.331 56.287 0.008 0.000 0.927 109 K CB -0.228 32.407 32.500 0.224 0.000 0.712 109 K HN 0.374 nan 8.250 nan 0.000 0.441 110 K N 0.381 120.807 120.400 0.044 0.000 2.057 110 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 110 K C 1.815 178.443 176.600 0.046 0.000 1.049 110 K CA 1.499 57.808 56.287 0.037 0.000 0.931 110 K CB 0.070 32.592 32.500 0.036 0.000 0.714 110 K HN 0.148 nan 8.250 nan 0.000 0.440 111 E N -0.125 120.120 120.200 0.076 0.000 2.153 111 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 111 E C 1.754 178.478 176.600 0.207 0.000 0.988 111 E CA 0.954 57.441 56.400 0.146 0.000 0.811 111 E CB -0.151 29.674 29.700 0.208 0.000 0.746 111 E HN 0.349 nan 8.360 nan 0.000 0.466 112 F N 0.398 120.276 119.950 -0.121 0.000 2.387 112 F HA 0.215 4.742 4.527 -0.000 0.000 0.294 112 F C 0.754 176.466 175.800 -0.147 0.000 1.093 112 F CA 1.327 59.102 58.000 -0.374 0.000 1.420 112 F CB 0.686 39.180 39.000 -0.845 0.000 1.086 112 F HN 0.029 nan 8.300 nan 0.000 0.531 113 G N -0.112 108.676 108.800 -0.020 0.000 2.992 113 G HA2 0.015 3.975 3.960 -0.000 0.000 0.677 113 G HA3 0.015 3.975 3.960 -0.000 0.000 0.677 113 G C 0.713 175.593 174.900 -0.033 0.000 1.191 113 G CA -0.342 44.724 45.100 -0.056 0.000 1.178 113 G HN 0.658 nan 8.290 nan 0.000 0.506 114 G N 0.802 109.588 108.800 -0.023 0.000 2.462 114 G HA2 0.131 4.091 3.960 -0.000 0.000 0.220 114 G HA3 0.131 4.091 3.960 -0.000 0.000 0.220 114 G C 1.860 176.750 174.900 -0.016 0.000 1.121 114 G CA 1.624 46.736 45.100 0.021 0.000 0.758 114 G HN 1.804 nan 8.290 nan 0.000 0.559 115 G N -0.568 108.135 108.800 -0.161 0.000 2.559 115 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 115 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 115 G C 1.302 176.094 174.900 -0.180 0.000 1.126 115 G CA 0.811 45.787 45.100 -0.207 0.000 0.778 115 G HN 0.650 nan 8.290 nan 0.000 0.543 116 H N -0.995 118.121 119.070 0.077 0.000 2.575 116 H HA 0.281 4.837 4.556 -0.000 0.000 0.267 116 H C 0.290 175.806 175.328 0.313 0.000 0.966 116 H CA -0.556 55.601 56.048 0.182 0.000 1.165 116 H CB 0.751 30.559 29.762 0.077 0.000 1.433 116 H HN 0.175 nan 8.280 nan 0.000 0.544 117 I N 2.190 122.948 120.570 0.312 0.000 2.301 117 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 117 I C 1.193 177.463 176.117 0.255 0.000 1.046 117 I CA 0.208 61.694 61.300 0.309 0.000 1.282 117 I CB 1.354 39.510 38.000 0.259 0.000 1.409 117 I HN 0.269 nan 8.210 nan 0.000 0.484 118 K N 4.542 125.103 120.400 0.267 0.000 2.128 118 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 118 K C -0.116 176.629 176.600 0.241 0.000 1.050 118 K CA 0.831 57.246 56.287 0.214 0.000 0.966 118 K CB 0.576 33.186 32.500 0.182 0.000 0.759 118 K HN 0.552 nan 8.250 nan 0.000 0.454 119 D N 0.689 121.268 120.400 0.298 0.000 2.671 119 D HA 0.217 4.857 4.640 -0.000 0.000 0.232 119 D C -1.221 175.266 176.300 0.311 0.000 1.114 119 D CA -0.383 53.835 54.000 0.363 0.000 0.858 119 D CB 2.051 43.175 40.800 0.540 0.000 1.544 119 D HN 0.119 nan 8.370 nan 0.000 0.471 120 E N 0.776 121.124 120.200 0.247 0.000 2.191 120 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 120 E C -0.947 175.591 176.600 -0.103 0.000 0.881 120 E CA -0.782 55.681 56.400 0.105 0.000 0.757 120 E CB 2.614 32.366 29.700 0.087 0.000 1.147 120 E HN 0.052 nan 8.360 nan 0.000 0.414 121 V N 3.362 123.200 119.914 -0.125 0.000 2.823 121 V HA 0.499 4.619 4.120 -0.000 0.000 0.312 121 V C -0.981 175.109 176.094 -0.007 0.000 1.072 121 V CA -0.921 61.238 62.300 -0.235 0.000 0.937 121 V CB 1.653 33.365 31.823 -0.185 0.000 1.013 121 V HN 0.572 nan 8.190 nan 0.000 0.430 122 F N 1.837 121.706 119.950 -0.134 0.000 2.546 122 F HA 0.928 5.455 4.527 -0.000 0.000 0.320 122 F C 0.217 176.023 175.800 0.010 0.000 1.076 122 F CA -0.332 57.637 58.000 -0.051 0.000 0.928 122 F CB 2.184 41.148 39.000 -0.059 0.000 1.189 122 F HN 0.656 nan 8.300 nan 0.000 0.465 123 G N 1.112 109.431 108.800 -0.802 0.000 2.720 123 G HA2 0.434 4.394 3.960 -0.000 0.000 0.295 123 G HA3 0.434 4.394 3.960 -0.000 0.000 0.295 123 G C -0.598 173.823 174.900 -0.798 0.000 1.437 123 G CA -0.174 44.623 45.100 -0.504 0.000 0.886 123 G HN 0.911 nan 8.290 nan 0.000 0.509 124 T N -2.643 111.569 114.554 -0.571 0.000 2.975 124 T HA 0.419 4.769 4.350 -0.000 0.000 0.261 124 T C 0.598 174.986 174.700 -0.521 0.000 0.984 124 T CA 0.887 62.561 62.100 -0.709 0.000 0.911 124 T CB -0.046 68.556 68.868 -0.442 0.000 1.127 124 T HN 1.594 nan 8.240 nan 0.000 0.514 125 V N -1.221 118.637 119.914 -0.094 0.000 3.007 125 V HA 0.593 4.712 4.120 -0.000 0.000 0.311 125 V C 0.859 177.203 176.094 0.416 0.000 1.120 125 V CA -1.327 61.081 62.300 0.179 0.000 0.980 125 V CB 2.162 34.027 31.823 0.070 0.000 1.033 125 V HN -0.005 nan 8.190 nan 0.000 0.429 126 K N 0.532 121.150 120.400 0.363 0.000 2.113 126 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 126 K C 1.817 178.484 176.600 0.113 0.000 1.047 126 K CA 2.186 58.555 56.287 0.136 0.000 0.928 126 K CB 0.030 32.539 32.500 0.014 0.000 0.716 126 K HN 0.941 nan 8.250 nan 0.000 0.446 127 E N 0.988 121.253 120.200 0.108 0.000 2.209 127 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 127 E C 0.980 177.654 176.600 0.124 0.000 0.993 127 E CA 1.187 57.642 56.400 0.092 0.000 0.819 127 E CB 0.159 29.899 29.700 0.066 0.000 0.745 127 E HN 0.244 nan 8.360 nan 0.000 0.477 128 D N -0.334 120.145 120.400 0.131 0.000 2.224 128 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 128 D C 1.539 177.921 176.300 0.136 0.000 0.965 128 D CA 1.215 55.289 54.000 0.123 0.000 0.852 128 D CB 0.581 41.429 40.800 0.080 0.000 0.947 128 D HN 0.282 nan 8.370 nan 0.000 0.494 129 V N -1.833 118.170 119.914 0.148 0.000 3.252 129 V HA 0.238 4.358 4.120 -0.000 0.000 0.320 129 V C 0.699 176.914 176.094 0.202 0.000 1.459 129 V CA -0.378 62.018 62.300 0.159 0.000 1.095 129 V CB -0.062 31.840 31.823 0.131 0.000 0.997 129 V HN -0.043 nan 8.190 nan 0.000 0.469 130 S N 0.540 116.335 115.700 0.157 0.000 2.626 130 S HA 0.356 4.825 4.470 -0.000 0.000 0.257 130 S C 1.042 175.634 174.600 -0.014 0.000 1.288 130 S CA 0.226 58.521 58.200 0.157 0.000 0.980 130 S CB 1.353 64.609 63.200 0.094 0.000 0.975 130 S HN 0.383 nan 8.310 nan 0.000 0.577 131 L N 0.644 121.711 121.223 -0.261 0.000 2.046 131 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 131 L C 2.522 179.283 176.870 -0.182 0.000 1.077 131 L CA 2.173 56.613 54.840 -0.667 0.000 0.747 131 L CB -1.379 40.365 42.059 -0.524 0.000 0.896 131 L HN 0.987 nan 8.230 nan 0.000 0.432 132 H N -0.634 118.360 119.070 -0.126 0.000 2.353 132 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 132 H C 1.925 177.248 175.328 -0.008 0.000 1.090 132 H CA 1.670 57.684 56.048 -0.057 0.000 1.327 132 H CB -0.204 29.537 29.762 -0.036 0.000 1.383 132 H HN 0.456 nan 8.280 nan 0.000 0.508 133 G N -0.342 108.566 108.800 0.180 0.000 2.422 133 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 133 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 133 G C 1.707 176.693 174.900 0.144 0.000 1.146 133 G CA 0.839 46.039 45.100 0.167 0.000 0.769 133 G HN 0.539 nan 8.290 nan 0.000 0.547 134 Y N 1.645 121.937 120.300 -0.013 0.000 2.200 134 Y HA 0.002 4.552 4.550 -0.000 0.000 0.290 134 Y C 2.667 178.615 175.900 0.080 0.000 1.137 134 Y CA 1.681 59.806 58.100 0.042 0.000 1.163 134 Y CB -0.046 38.374 38.460 -0.066 0.000 0.988 134 Y HN 0.010 nan 8.280 nan 0.000 0.518 135 K N 0.582 120.877 120.400 -0.175 0.000 2.057 135 K HA -0.203 4.116 4.320 -0.000 0.000 0.207 135 K C 2.153 178.612 176.600 -0.235 0.000 1.049 135 K CA 1.558 57.684 56.287 -0.267 0.000 0.931 135 K CB -0.302 32.078 32.500 -0.199 0.000 0.714 135 K HN 0.341 nan 8.250 nan 0.000 0.440 136 K N 0.261 120.536 120.400 -0.208 0.000 2.097 136 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 136 K C 2.216 178.781 176.600 -0.059 0.000 1.050 136 K CA 1.045 57.242 56.287 -0.150 0.000 0.938 136 K CB -0.212 32.213 32.500 -0.125 0.000 0.718 136 K HN 0.052 nan 8.250 nan 0.000 0.442 137 Y N 1.488 121.721 120.300 -0.112 0.000 2.181 137 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 137 Y C 1.627 177.460 175.900 -0.111 0.000 1.146 137 Y CA 1.504 59.566 58.100 -0.063 0.000 1.164 137 Y CB -0.257 38.208 38.460 0.008 0.000 0.982 137 Y HN 0.001 nan 8.280 nan 0.000 0.515 138 L N -0.089 120.956 121.223 -0.296 0.000 2.127 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 138 L C 1.324 178.022 176.870 -0.286 0.000 1.089 138 L CA 0.507 55.132 54.840 -0.358 0.000 0.757 138 L CB -0.634 41.221 42.059 -0.340 0.000 0.899 138 L HN 0.171 nan 8.230 nan 0.000 0.434 139 L N 0.000 121.090 121.223 -0.221 0.000 2.949 139 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 139 L CA 0.000 54.744 54.840 -0.159 0.000 0.813 139 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502