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 3pn7_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLSQDEIDDL KEVFELFDFW DGRDGAVDAF KIGDVCRCLG INPRNEDVFA DATA SEQUENCE VGGTHKMGEK SLPFEEFLPA YEGLMDCEQG TYADYMEAFK TFDREGQGFI DATA SEQUENCE SGAELRHVLS GLGERLSDEE VDEIINLTDL QEDLEGNVKY EEFVKKVMTG DATA SEQUENCE PY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 3 L N 4.500 125.733 121.223 0.016 0.000 2.433 3 L HA 0.214 4.555 4.340 0.001 0.000 0.275 3 L C 0.264 177.165 176.870 0.052 0.000 1.128 3 L CA 0.420 55.288 54.840 0.046 0.000 0.875 3 L CB 1.158 43.266 42.059 0.081 0.000 1.171 3 L HN 0.478 nan 8.230 nan 0.000 0.463 4 S N 2.452 118.184 115.700 0.053 0.000 2.589 4 S HA 0.059 4.530 4.470 0.001 0.000 0.265 4 S C 0.842 175.477 174.600 0.058 0.000 1.342 4 S CA -0.387 57.842 58.200 0.047 0.000 1.005 4 S CB 1.026 64.251 63.200 0.041 0.000 0.909 4 S HN 0.652 nan 8.310 nan 0.000 0.555 5 Q N 0.715 120.543 119.800 0.045 0.000 2.119 5 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 5 Q C 1.560 177.587 176.000 0.045 0.000 0.972 5 Q CA 2.176 58.006 55.803 0.044 0.000 0.847 5 Q CB -0.740 28.015 28.738 0.029 0.000 0.903 5 Q HN 0.967 nan 8.270 nan 0.000 0.433 6 D N -0.175 120.249 120.400 0.041 0.000 2.133 6 D HA -0.210 4.430 4.640 0.001 0.000 0.195 6 D C 1.382 177.716 176.300 0.057 0.000 0.997 6 D CA 1.761 55.785 54.000 0.040 0.000 0.840 6 D CB 0.034 40.855 40.800 0.036 0.000 0.947 6 D HN 0.459 nan 8.370 nan 0.000 0.452 7 E N -0.294 119.954 120.200 0.080 0.000 2.047 7 E HA -0.102 4.249 4.350 0.001 0.000 0.191 7 E C 2.476 179.158 176.600 0.136 0.000 0.987 7 E CA 0.733 57.206 56.400 0.121 0.000 0.799 7 E CB -0.089 29.702 29.700 0.152 0.000 0.752 7 E HN 0.429 nan 8.360 nan 0.000 0.449 8 I N 1.744 122.394 120.570 0.133 0.000 2.335 8 I HA -0.261 3.910 4.170 0.001 0.000 0.251 8 I C 1.646 177.823 176.117 0.101 0.000 1.129 8 I CA 0.953 62.346 61.300 0.155 0.000 1.402 8 I CB -0.294 37.792 38.000 0.144 0.000 1.069 8 I HN 0.045 nan 8.210 nan 0.000 0.424 9 D N 0.946 121.378 120.400 0.052 0.000 2.097 9 D HA -0.162 4.478 4.640 0.001 0.000 0.197 9 D C 1.789 178.095 176.300 0.010 0.000 0.984 9 D CA 1.181 55.187 54.000 0.009 0.000 0.826 9 D CB -0.407 40.396 40.800 0.004 0.000 0.973 9 D HN 0.271 nan 8.370 nan 0.000 0.460 10 D N 0.408 120.825 120.400 0.029 0.000 2.116 10 D HA -0.152 4.489 4.640 0.001 0.000 0.193 10 D C 2.196 178.501 176.300 0.010 0.000 0.998 10 D CA 0.459 54.473 54.000 0.024 0.000 0.836 10 D CB -0.451 40.372 40.800 0.038 0.000 0.951 10 D HN 0.132 nan 8.370 nan 0.000 0.449 11 L N 1.312 122.535 121.223 0.001 0.000 2.042 11 L HA -0.171 4.170 4.340 0.001 0.000 0.210 11 L C 1.933 178.865 176.870 0.104 0.000 1.076 11 L CA 1.765 56.589 54.840 -0.026 0.000 0.749 11 L CB -0.307 41.724 42.059 -0.046 0.000 0.893 11 L HN -0.142 nan 8.230 nan 0.000 0.432 12 K N -0.412 120.021 120.400 0.054 0.000 2.026 12 K HA -0.242 4.079 4.320 0.001 0.000 0.208 12 K C 2.074 178.676 176.600 0.005 0.000 1.048 12 K CA 1.772 57.995 56.287 -0.107 0.000 0.929 12 K CB -0.226 32.102 32.500 -0.287 0.000 0.713 12 K HN 0.551 nan 8.250 nan 0.000 0.439 13 E N 0.814 121.016 120.200 0.004 0.000 2.077 13 E HA -0.159 4.192 4.350 0.001 0.000 0.193 13 E C 1.916 178.553 176.600 0.062 0.000 0.989 13 E CA 1.085 57.494 56.400 0.014 0.000 0.800 13 E CB 0.220 29.922 29.700 0.003 0.000 0.746 13 E HN 0.000 nan 8.360 nan 0.000 0.452 14 V N 0.685 120.653 119.914 0.090 0.000 2.488 14 V HA -0.168 3.952 4.120 0.001 0.000 0.246 14 V C 2.027 178.246 176.094 0.209 0.000 1.046 14 V CA 1.514 63.910 62.300 0.160 0.000 1.053 14 V CB -0.609 31.277 31.823 0.105 0.000 0.679 14 V HN 0.333 nan 8.190 nan 0.000 0.458 15 F N 1.559 121.481 119.950 -0.045 0.000 2.126 15 F HA -0.207 4.321 4.527 0.003 0.000 0.299 15 F C 2.319 178.132 175.800 0.021 0.000 1.096 15 F CA 2.179 60.109 58.000 -0.117 0.000 1.255 15 F CB -0.102 38.828 39.000 -0.115 0.000 0.997 15 F HN 0.202 nan 8.300 nan 0.000 0.479 16 E N 0.103 120.415 120.200 0.186 0.000 2.072 16 E HA -0.215 4.136 4.350 0.001 0.000 0.191 16 E C 2.065 178.666 176.600 0.001 0.000 0.985 16 E CA 1.213 57.663 56.400 0.083 0.000 0.801 16 E CB -0.408 29.333 29.700 0.068 0.000 0.750 16 E HN 0.396 nan 8.360 nan 0.000 0.452 17 L N 0.259 121.487 121.223 0.007 0.000 1.971 17 L HA -0.211 4.130 4.340 0.001 0.000 0.215 17 L C 1.951 178.825 176.870 0.006 0.000 1.072 17 L CA 1.835 56.634 54.840 -0.068 0.000 0.758 17 L CB -0.518 41.529 42.059 -0.020 0.000 0.889 17 L HN 0.053 nan 8.230 nan 0.000 0.433 18 F N -0.095 119.861 119.950 0.009 0.000 2.293 18 F HA -0.137 4.391 4.527 0.001 0.000 0.300 18 F C 2.209 177.971 175.800 -0.063 0.000 1.086 18 F CA 1.488 59.511 58.000 0.039 0.000 1.375 18 F CB -0.607 38.356 39.000 -0.061 0.000 1.045 18 F HN 0.337 nan 8.300 nan 0.000 0.516 19 D N -0.796 119.552 120.400 -0.087 0.000 2.371 19 D HA -0.203 4.437 4.640 0.001 0.000 0.221 19 D C 1.662 177.977 176.300 0.025 0.000 0.986 19 D CA 0.717 54.608 54.000 -0.181 0.000 0.899 19 D CB -0.256 40.306 40.800 -0.397 0.000 0.902 19 D HN 0.283 nan 8.370 nan 0.000 0.530 20 F N -1.530 118.354 119.950 -0.109 0.000 2.514 20 F HA 0.250 4.778 4.527 0.001 0.000 0.281 20 F C 1.452 177.195 175.800 -0.094 0.000 1.060 20 F CA -0.119 57.793 58.000 -0.147 0.000 1.397 20 F CB -0.614 38.225 39.000 -0.269 0.000 1.129 20 F HN -0.072 nan 8.300 nan 0.000 0.620 21 W N 1.789 123.256 121.300 0.277 0.000 2.392 21 W HA -0.180 4.482 4.660 0.004 0.000 0.279 21 W C 1.094 177.575 176.519 -0.064 0.000 1.225 21 W CA 1.226 58.628 57.345 0.094 0.000 1.233 21 W CB -0.147 29.323 29.460 0.018 0.000 1.122 21 W HN 0.358 nan 8.180 nan 0.000 0.561 22 D N -1.400 119.116 120.400 0.193 0.000 2.525 22 D HA 0.334 4.974 4.640 0.001 0.000 0.229 22 D C 0.339 176.646 176.300 0.011 0.000 1.202 22 D CA 0.173 54.237 54.000 0.107 0.000 0.828 22 D CB 0.203 41.085 40.800 0.136 0.000 1.008 22 D HN -0.027 nan 8.370 nan 0.000 0.493 23 G N 1.480 110.224 108.800 -0.093 0.000 3.269 23 G HA2 -0.243 3.718 3.960 0.001 0.000 0.668 23 G HA3 -0.243 3.718 3.960 0.001 0.000 0.668 23 G C -0.383 174.451 174.900 -0.110 0.000 1.100 23 G CA -0.727 44.292 45.100 -0.134 0.000 0.940 23 G HN 0.457 nan 8.290 nan 0.000 0.438 24 R N 1.608 122.003 120.500 -0.175 0.000 2.507 24 R HA 0.302 4.643 4.340 0.001 0.000 0.341 24 R C 0.588 176.879 176.300 -0.015 0.000 0.960 24 R CA 1.167 57.230 56.100 -0.062 0.000 1.032 24 R CB 0.137 30.416 30.300 -0.035 0.000 0.933 24 R HN 0.649 nan 8.270 nan 0.000 0.418 25 D N 2.523 122.936 120.400 0.021 0.000 2.640 25 D HA 0.095 4.736 4.640 0.001 0.000 0.282 25 D C 0.595 176.948 176.300 0.089 0.000 1.558 25 D CA 0.192 54.219 54.000 0.045 0.000 0.820 25 D CB 0.115 40.936 40.800 0.035 0.000 1.243 25 D HN 0.609 nan 8.370 nan 0.000 0.456 26 G N -0.260 108.613 108.800 0.120 0.000 2.176 26 G HA2 0.165 4.126 3.960 0.001 0.000 0.252 26 G HA3 0.165 4.126 3.960 0.001 0.000 0.252 26 G C 0.305 175.399 174.900 0.323 0.000 1.024 26 G CA 0.266 45.502 45.100 0.225 0.000 0.755 26 G HN 1.169 nan 8.290 nan 0.000 0.507 27 A N -1.506 121.431 122.820 0.196 0.000 2.572 27 A HA 0.881 5.202 4.320 0.001 0.000 0.295 27 A C -0.695 176.888 177.584 -0.002 0.000 1.072 27 A CA -0.190 51.980 52.037 0.222 0.000 0.691 27 A CB 2.196 21.312 19.000 0.193 0.000 1.291 27 A HN 1.292 nan 8.150 nan 0.000 0.404 28 V N 1.903 121.836 119.914 0.031 0.000 2.495 28 V HA 0.299 4.420 4.120 0.001 0.000 0.298 28 V C -0.183 176.018 176.094 0.178 0.000 1.031 28 V CA -0.742 61.554 62.300 -0.008 0.000 0.871 28 V CB 1.768 33.474 31.823 -0.195 0.000 0.988 28 V HN 0.976 nan 8.190 nan 0.000 0.432 29 D N 3.146 123.648 120.400 0.170 0.000 2.493 29 D HA 0.051 4.692 4.640 0.001 0.000 0.240 29 D C 1.092 177.533 176.300 0.234 0.000 1.142 29 D CA 0.569 54.688 54.000 0.198 0.000 0.872 29 D CB 1.852 42.778 40.800 0.210 0.000 1.173 29 D HN 0.708 nan 8.370 nan 0.000 0.467 30 A N 4.251 127.195 122.820 0.207 0.000 2.178 30 A HA -0.194 4.127 4.320 0.001 0.000 0.218 30 A C 1.706 179.397 177.584 0.179 0.000 1.157 30 A CA 0.497 52.631 52.037 0.162 0.000 0.689 30 A CB -0.494 18.578 19.000 0.121 0.000 0.787 30 A HN 0.673 nan 8.150 nan 0.000 0.465 31 F N -0.018 119.975 119.950 0.071 0.000 2.502 31 F HA 0.030 4.557 4.527 0.000 0.000 0.298 31 F C 1.624 177.454 175.800 0.050 0.000 1.111 31 F CA 1.200 59.236 58.000 0.061 0.000 1.445 31 F CB 0.324 39.370 39.000 0.077 0.000 1.081 31 F HN 0.007 nan 8.300 nan 0.000 0.558 32 K N 0.049 120.490 120.400 0.069 0.000 2.358 32 K HA 0.213 4.534 4.320 0.001 0.000 0.200 32 K C 1.975 178.529 176.600 -0.076 0.000 1.030 32 K CA 0.160 56.438 56.287 -0.015 0.000 1.097 32 K CB -0.048 32.557 32.500 0.175 0.000 0.862 32 K HN 0.324 nan 8.250 nan 0.000 0.534 33 I N 0.915 121.484 120.570 -0.001 0.000 2.103 33 I HA -0.366 3.805 4.170 0.001 0.000 0.241 33 I C 2.278 178.339 176.117 -0.094 0.000 1.036 33 I CA 2.058 63.338 61.300 -0.033 0.000 1.300 33 I CB -0.740 37.146 38.000 -0.191 0.000 1.010 33 I HN 0.245 nan 8.210 nan 0.000 0.406 34 G N -0.124 108.565 108.800 -0.186 0.000 2.418 34 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 34 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 34 G C 1.251 176.060 174.900 -0.151 0.000 1.158 34 G CA 1.065 46.057 45.100 -0.181 0.000 0.771 34 G HN 0.322 nan 8.290 nan 0.000 0.545 35 D N 0.153 120.438 120.400 -0.191 0.000 2.144 35 D HA -0.075 4.565 4.640 0.001 0.000 0.199 35 D C 2.773 178.872 176.300 -0.335 0.000 0.984 35 D CA 0.562 54.461 54.000 -0.167 0.000 0.834 35 D CB -0.370 40.405 40.800 -0.042 0.000 0.955 35 D HN 0.195 nan 8.370 nan 0.000 0.465 36 V N 0.539 120.094 119.914 -0.598 0.000 2.261 36 V HA -0.275 3.846 4.120 0.001 0.000 0.246 36 V C 2.662 178.647 176.094 -0.183 0.000 1.047 36 V CA 1.393 63.321 62.300 -0.620 0.000 1.015 36 V CB -0.505 31.074 31.823 -0.407 0.000 0.642 36 V HN 0.296 nan 8.190 nan 0.000 0.446 37 C N -0.449 118.831 119.300 -0.033 0.000 2.435 37 C HA -0.102 4.359 4.460 0.001 0.000 0.279 37 C C 2.855 177.887 174.990 0.070 0.000 1.321 37 C CA 0.660 59.732 59.018 0.091 0.000 1.752 37 C CB -1.252 26.592 27.740 0.174 0.000 1.959 37 C HN 0.503 nan 8.230 nan 0.000 0.500 38 R N -0.130 120.376 120.500 0.010 0.000 2.073 38 R HA -0.161 4.180 4.340 0.001 0.000 0.234 38 R C 2.076 178.408 176.300 0.054 0.000 1.134 38 R CA 1.896 58.011 56.100 0.025 0.000 0.952 38 R CB -0.633 29.669 30.300 0.004 0.000 0.850 38 R HN 0.515 nan 8.270 nan 0.000 0.433 39 C N 0.523 119.860 119.300 0.061 0.000 2.419 39 C HA -0.030 4.431 4.460 0.001 0.000 0.283 39 C C 2.200 177.241 174.990 0.085 0.000 1.373 39 C CA 0.506 59.587 59.018 0.105 0.000 1.781 39 C CB -0.836 27.011 27.740 0.179 0.000 1.886 39 C HN 0.428 nan 8.230 nan 0.000 0.520 40 L N 0.162 121.425 121.223 0.067 0.000 2.558 40 L HA 0.212 4.553 4.340 0.001 0.000 0.225 40 L C 1.907 178.849 176.870 0.121 0.000 1.128 40 L CA 1.072 55.960 54.840 0.080 0.000 0.868 40 L CB -0.318 41.764 42.059 0.039 0.000 1.006 40 L HN 0.506 nan 8.230 nan 0.000 0.454 41 G N 0.942 109.805 108.800 0.105 0.000 2.168 41 G HA2 -0.208 3.753 3.960 0.001 0.000 0.197 41 G HA3 -0.208 3.753 3.960 0.001 0.000 0.197 41 G C 0.197 175.147 174.900 0.084 0.000 0.997 41 G CA 0.059 45.214 45.100 0.090 0.000 0.658 41 G HN 0.341 nan 8.290 nan 0.000 0.513 42 I N -2.459 118.170 120.570 0.098 0.000 2.707 42 I HA 0.739 4.910 4.170 0.001 0.000 0.309 42 I C -0.432 175.711 176.117 0.042 0.000 1.001 42 I CA -1.358 59.983 61.300 0.068 0.000 1.129 42 I CB 1.700 39.742 38.000 0.070 0.000 1.308 42 I HN -0.102 nan 8.210 nan 0.000 0.466 43 N N 4.170 122.885 118.700 0.024 0.000 2.918 43 N HA 0.344 5.085 4.740 0.001 0.000 0.270 43 N C -2.630 172.876 175.510 -0.007 0.000 1.536 43 N CA -0.865 52.191 53.050 0.011 0.000 0.877 43 N CB 0.755 39.258 38.487 0.027 0.000 1.190 43 N HN 0.548 nan 8.380 nan 0.000 0.492 44 P HA 0.223 nan 4.420 nan 0.000 0.279 44 P C 0.061 177.316 177.300 -0.076 0.000 1.239 44 P CA -0.253 62.814 63.100 -0.054 0.000 0.789 44 P CB 1.479 33.134 31.700 -0.076 0.000 0.933 45 R N 1.982 122.441 120.500 -0.069 0.000 2.694 45 R HA 0.085 4.426 4.340 0.001 0.000 0.268 45 R C 1.709 177.911 176.300 -0.163 0.000 1.061 45 R CA -0.345 55.706 56.100 -0.081 0.000 1.133 45 R CB -0.003 30.272 30.300 -0.040 0.000 1.020 45 R HN 0.429 nan 8.270 nan 0.000 0.475 46 N N 1.643 120.220 118.700 -0.205 0.000 2.192 46 N HA -0.227 4.514 4.740 0.001 0.000 0.188 46 N C 1.360 176.541 175.510 -0.548 0.000 1.013 46 N CA 1.271 54.053 53.050 -0.447 0.000 0.863 46 N CB -0.038 38.245 38.487 -0.340 0.000 0.990 46 N HN 0.622 nan 8.380 nan 0.000 0.430 47 E N 0.626 120.748 120.200 -0.130 0.000 2.072 47 E HA -0.164 4.187 4.350 0.001 0.000 0.191 47 E C 0.755 177.352 176.600 -0.006 0.000 0.985 47 E CA 0.994 57.440 56.400 0.076 0.000 0.801 47 E CB 0.124 29.885 29.700 0.101 0.000 0.750 47 E HN 0.234 nan 8.360 nan 0.000 0.452 48 D N 0.335 120.690 120.400 -0.075 0.000 2.104 48 D HA -0.184 4.457 4.640 0.001 0.000 0.194 48 D C 2.144 178.372 176.300 -0.120 0.000 0.994 48 D CA 1.847 55.801 54.000 -0.077 0.000 0.830 48 D CB -0.455 40.296 40.800 -0.081 0.000 0.959 48 D HN 0.321 nan 8.370 nan 0.000 0.452 49 V N -0.787 118.983 119.914 -0.239 0.000 2.358 49 V HA -0.205 3.916 4.120 0.001 0.000 0.246 49 V C 2.211 178.180 176.094 -0.209 0.000 1.047 49 V CA 1.241 63.376 62.300 -0.275 0.000 1.035 49 V CB -1.055 30.542 31.823 -0.376 0.000 0.658 49 V HN -0.103 nan 8.190 nan 0.000 0.452 50 F N 2.080 121.970 119.950 -0.101 0.000 2.161 50 F HA 0.034 4.562 4.527 0.000 0.000 0.300 50 F C 2.774 178.543 175.800 -0.051 0.000 1.089 50 F CA 1.390 59.333 58.000 -0.095 0.000 1.282 50 F CB -1.489 37.470 39.000 -0.068 0.000 1.010 50 F HN 0.297 nan 8.300 nan 0.000 0.485 51 A N 0.068 122.962 122.820 0.124 0.000 1.972 51 A HA -0.091 4.230 4.320 0.001 0.000 0.219 51 A C 2.070 179.664 177.584 0.017 0.000 1.169 51 A CA 1.773 53.849 52.037 0.064 0.000 0.635 51 A CB -1.203 17.817 19.000 0.035 0.000 0.810 51 A HN 0.289 nan 8.150 nan 0.000 0.446 52 V N -4.202 115.700 119.914 -0.020 0.000 3.633 52 V HA 0.558 4.679 4.120 0.001 0.000 0.283 52 V C 1.170 177.230 176.094 -0.055 0.000 1.305 52 V CA 0.734 63.002 62.300 -0.054 0.000 1.153 52 V CB -0.661 31.103 31.823 -0.098 0.000 0.950 52 V HN 1.353 nan 8.190 nan 0.000 0.432 53 G N -0.789 108.006 108.800 -0.009 0.000 2.175 53 G HA2 -0.078 3.883 3.960 0.001 0.000 0.182 53 G HA3 -0.078 3.883 3.960 0.001 0.000 0.182 53 G C 0.546 175.461 174.900 0.024 0.000 1.003 53 G CA -0.262 44.842 45.100 0.007 0.000 0.666 53 G HN 1.350 nan 8.290 nan 0.000 0.506 54 G N 0.740 109.552 108.800 0.020 0.000 2.432 54 G HA2 0.568 4.529 3.960 0.001 0.000 0.239 54 G HA3 0.568 4.529 3.960 0.001 0.000 0.239 54 G C 0.626 175.635 174.900 0.182 0.000 1.291 54 G CA 1.143 46.263 45.100 0.033 0.000 0.863 54 G HN 1.229 nan 8.290 nan 0.000 0.560 55 T N -0.823 113.851 114.554 0.199 0.000 2.897 55 T HA 0.360 4.711 4.350 0.001 0.000 0.278 55 T C 0.607 175.505 174.700 0.330 0.000 0.981 55 T CA -0.576 61.664 62.100 0.233 0.000 0.973 55 T CB 1.452 70.456 68.868 0.226 0.000 1.092 55 T HN 0.479 nan 8.240 nan 0.000 0.543 56 H N -0.972 118.303 119.070 0.341 0.000 2.551 56 H HA 0.475 5.031 4.556 0.001 0.000 0.271 56 H C 0.393 175.853 175.328 0.220 0.000 0.984 56 H CA 0.001 56.268 56.048 0.365 0.000 1.164 56 H CB 0.362 30.169 29.762 0.075 0.000 1.437 56 H HN 0.503 nan 8.280 nan 0.000 0.550 57 K N 0.153 120.571 120.400 0.030 0.000 2.568 57 K HA 0.229 4.550 4.320 0.001 0.000 0.273 57 K C -1.029 175.214 176.600 -0.595 0.000 0.951 57 K CA -0.853 55.130 56.287 -0.507 0.000 0.854 57 K CB 1.472 33.863 32.500 -0.182 0.000 1.424 57 K HN -0.114 nan 8.250 nan 0.000 0.427 58 M N 1.587 120.715 119.600 -0.787 0.000 2.252 58 M HA 0.129 4.610 4.480 0.001 0.000 0.333 58 M C 1.237 177.466 176.300 -0.118 0.000 1.111 58 M CA 1.967 57.080 55.300 -0.313 0.000 1.140 58 M CB -0.036 32.435 32.600 -0.216 0.000 1.538 58 M HN 1.042 nan 8.290 nan 0.000 0.448 59 G N 2.378 111.168 108.800 -0.015 0.000 2.199 59 G HA2 -0.259 3.701 3.960 0.001 0.000 0.254 59 G HA3 -0.259 3.701 3.960 0.001 0.000 0.254 59 G C 0.816 175.727 174.900 0.018 0.000 0.982 59 G CA 0.527 45.629 45.100 0.004 0.000 0.632 59 G HN 0.729 nan 8.290 nan 0.000 0.529 60 E N -0.323 119.893 120.200 0.027 0.000 2.112 60 E HA 0.150 4.501 4.350 0.001 0.000 0.190 60 E C 1.096 177.731 176.600 0.059 0.000 0.979 60 E CA 0.958 57.382 56.400 0.041 0.000 0.814 60 E CB 0.264 29.995 29.700 0.051 0.000 0.762 60 E HN 0.392 nan 8.360 nan 0.000 0.460 61 K N 0.019 120.467 120.400 0.080 0.000 2.568 61 K HA 0.304 4.625 4.320 0.001 0.000 0.273 61 K C -1.788 174.879 176.600 0.112 0.000 0.951 61 K CA -0.349 55.990 56.287 0.087 0.000 0.854 61 K CB 2.344 34.895 32.500 0.085 0.000 1.424 61 K HN -0.035 nan 8.250 nan 0.000 0.427 62 S N 2.715 118.484 115.700 0.115 0.000 2.549 62 S HA 0.689 5.160 4.470 0.001 0.000 0.280 62 S C -1.487 173.217 174.600 0.174 0.000 1.109 62 S CA -0.764 57.523 58.200 0.146 0.000 0.905 62 S CB 0.883 64.158 63.200 0.124 0.000 1.081 62 S HN 0.458 nan 8.310 nan 0.000 0.477 63 L N 4.186 125.561 121.223 0.254 0.000 2.362 63 L HA 0.551 4.892 4.340 0.001 0.000 0.275 63 L C -2.441 174.691 176.870 0.436 0.000 0.998 63 L CA -2.338 52.691 54.840 0.315 0.000 0.820 63 L CB 2.194 44.473 42.059 0.367 0.000 1.270 63 L HN 0.471 nan 8.230 nan 0.000 0.415 64 P HA 0.089 nan 4.420 nan 0.000 0.274 64 P C 0.486 177.944 177.300 0.264 0.000 1.246 64 P CA -0.459 62.847 63.100 0.343 0.000 0.795 64 P CB 0.698 32.516 31.700 0.196 0.000 1.006 65 F N 2.287 122.118 119.950 -0.198 0.000 2.120 65 F HA -0.265 4.263 4.527 0.001 0.000 0.300 65 F C 1.958 177.648 175.800 -0.185 0.000 1.095 65 F CA 2.053 59.641 58.000 -0.687 0.000 1.249 65 F CB -0.307 38.145 39.000 -0.913 0.000 0.995 65 F HN 0.351 nan 8.300 nan 0.000 0.480 66 E N 0.260 120.425 120.200 -0.058 0.000 2.274 66 E HA -0.200 4.151 4.350 0.001 0.000 0.194 66 E C 1.629 178.176 176.600 -0.088 0.000 0.996 66 E CA 1.426 57.772 56.400 -0.091 0.000 0.840 66 E CB -0.895 28.829 29.700 0.040 0.000 0.772 66 E HN 0.624 nan 8.360 nan 0.000 0.491 67 E N -0.399 119.789 120.200 -0.019 0.000 2.299 67 E HA 0.003 4.354 4.350 0.001 0.000 0.193 67 E C 1.496 178.082 176.600 -0.024 0.000 0.998 67 E CA 0.270 56.669 56.400 -0.002 0.000 0.851 67 E CB -0.159 29.573 29.700 0.053 0.000 0.795 67 E HN 0.240 nan 8.360 nan 0.000 0.492 68 F N 0.862 120.705 119.950 -0.179 0.000 2.219 68 F HA -0.089 4.438 4.527 0.001 0.000 0.294 68 F C 2.042 177.703 175.800 -0.231 0.000 1.086 68 F CA 0.257 58.167 58.000 -0.150 0.000 1.330 68 F CB 0.115 39.067 39.000 -0.079 0.000 1.047 68 F HN -0.005 nan 8.300 nan 0.000 0.495 69 L N 1.915 123.011 121.223 -0.212 0.000 1.997 69 L HA -0.172 4.168 4.340 0.001 0.000 0.216 69 L C -0.995 175.853 176.870 -0.037 0.000 1.074 69 L CA 2.452 57.177 54.840 -0.191 0.000 0.763 69 L CB -2.004 39.834 42.059 -0.369 0.000 0.890 69 L HN -0.009 nan 8.230 nan 0.000 0.434 70 P HA -0.035 nan 4.420 nan 0.000 0.221 70 P C 1.490 178.739 177.300 -0.086 0.000 1.150 70 P CA 1.640 64.700 63.100 -0.067 0.000 0.800 70 P CB -0.204 31.457 31.700 -0.065 0.000 0.787 71 A N -0.742 121.994 122.820 -0.139 0.000 1.858 71 A HA -0.241 4.080 4.320 0.001 0.000 0.216 71 A C 2.296 179.815 177.584 -0.109 0.000 1.190 71 A CA 1.495 53.416 52.037 -0.193 0.000 0.617 71 A CB -1.960 16.795 19.000 -0.409 0.000 0.827 71 A HN 0.132 nan 8.150 nan 0.000 0.443 72 Y N 1.157 121.348 120.300 -0.182 0.000 2.128 72 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 72 Y C 2.218 178.089 175.900 -0.048 0.000 1.154 72 Y CA 2.179 60.242 58.100 -0.061 0.000 1.149 72 Y CB -0.535 37.966 38.460 0.070 0.000 0.976 72 Y HN 0.511 nan 8.280 nan 0.000 0.505 73 E N -0.681 119.417 120.200 -0.170 0.000 2.118 73 E HA -0.184 4.167 4.350 0.001 0.000 0.195 73 E C 2.404 178.890 176.600 -0.189 0.000 0.992 73 E CA 0.947 57.206 56.400 -0.235 0.000 0.804 73 E CB -0.547 29.085 29.700 -0.113 0.000 0.741 73 E HN 0.648 nan 8.360 nan 0.000 0.458 74 G N 1.132 109.851 108.800 -0.134 0.000 2.422 74 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 74 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 74 G C 1.550 176.380 174.900 -0.116 0.000 1.146 74 G CA 0.337 45.372 45.100 -0.108 0.000 0.769 74 G HN 0.098 nan 8.290 nan 0.000 0.547 75 L N -0.239 120.903 121.223 -0.134 0.000 2.270 75 L HA 0.190 4.531 4.340 0.001 0.000 0.210 75 L C 2.753 179.538 176.870 -0.141 0.000 1.104 75 L CA 0.304 55.076 54.840 -0.114 0.000 0.804 75 L CB -0.220 41.794 42.059 -0.075 0.000 0.937 75 L HN 0.250 nan 8.230 nan 0.000 0.450 76 M N 0.713 120.167 119.600 -0.243 0.000 2.337 76 M HA -0.212 4.268 4.480 0.001 0.000 0.261 76 M C 0.634 176.843 176.300 -0.152 0.000 1.067 76 M CA 1.843 56.975 55.300 -0.281 0.000 1.074 76 M CB -0.150 32.188 32.600 -0.437 0.000 1.395 76 M HN 0.293 nan 8.290 nan 0.000 0.431 77 D N -0.719 119.610 120.400 -0.119 0.000 2.501 77 D HA 0.116 4.756 4.640 0.001 0.000 0.226 77 D C 0.455 176.719 176.300 -0.060 0.000 1.198 77 D CA -0.366 53.587 54.000 -0.078 0.000 0.830 77 D CB -1.428 39.329 40.800 -0.071 0.000 1.014 77 D HN 0.432 nan 8.370 nan 0.000 0.496 78 C N -0.185 119.079 119.300 -0.060 0.000 2.692 78 C HA 0.209 4.670 4.460 0.001 0.000 0.409 78 C C 0.914 175.884 174.990 -0.033 0.000 1.284 78 C CA -1.194 57.797 59.018 -0.045 0.000 1.909 78 C CB -0.053 27.660 27.740 -0.045 0.000 2.713 78 C HN 0.424 nan 8.230 nan 0.000 0.649 79 E N 1.400 121.585 120.200 -0.026 0.000 2.344 79 E HA 0.135 4.485 4.350 0.001 0.000 0.270 79 E C -0.313 176.279 176.600 -0.012 0.000 1.021 79 E CA 0.290 56.677 56.400 -0.022 0.000 0.887 79 E CB 0.468 30.156 29.700 -0.021 0.000 0.997 79 E HN 0.763 nan 8.360 nan 0.000 0.429 80 Q N 2.105 121.896 119.800 -0.014 0.000 2.333 80 Q HA 0.371 4.712 4.340 0.001 0.000 0.267 80 Q C -0.225 175.756 176.000 -0.032 0.000 1.012 80 Q CA -0.842 54.963 55.803 0.003 0.000 0.824 80 Q CB 2.090 30.835 28.738 0.011 0.000 1.290 80 Q HN 0.711 nan 8.270 nan 0.000 0.449 81 G N 1.368 110.159 108.800 -0.015 0.000 2.491 81 G HA2 0.212 4.173 3.960 0.001 0.000 0.238 81 G HA3 0.212 4.173 3.960 0.001 0.000 0.238 81 G C 0.156 174.788 174.900 -0.446 0.000 1.277 81 G CA -0.021 44.909 45.100 -0.283 0.000 0.851 81 G HN 0.556 nan 8.290 nan 0.000 0.573 82 T N -0.855 113.361 114.554 -0.563 0.000 2.948 82 T HA 0.271 4.621 4.350 0.001 0.000 0.285 82 T C 1.073 175.494 174.700 -0.464 0.000 1.019 82 T CA -0.651 61.245 62.100 -0.341 0.000 1.013 82 T CB 1.273 70.047 68.868 -0.155 0.000 1.117 82 T HN 0.476 nan 8.240 nan 0.000 0.533 83 Y N 1.560 121.754 120.300 -0.176 0.000 2.128 83 Y HA -0.050 4.501 4.550 0.001 0.000 0.284 83 Y C 2.687 178.595 175.900 0.014 0.000 1.154 83 Y CA 2.316 60.423 58.100 0.012 0.000 1.149 83 Y CB -0.982 37.511 38.460 0.055 0.000 0.976 83 Y HN 0.833 nan 8.280 nan 0.000 0.505 84 A N 0.155 122.982 122.820 0.012 0.000 1.883 84 A HA -0.220 4.101 4.320 0.001 0.000 0.217 84 A C 1.998 179.520 177.584 -0.104 0.000 1.186 84 A CA 2.041 54.053 52.037 -0.041 0.000 0.624 84 A CB -0.918 18.095 19.000 0.022 0.000 0.822 84 A HN 0.563 nan 8.150 nan 0.000 0.444 85 D N -1.208 119.088 120.400 -0.173 0.000 2.149 85 D HA -0.161 4.480 4.640 0.001 0.000 0.198 85 D C 1.710 177.978 176.300 -0.054 0.000 0.990 85 D CA 1.396 55.297 54.000 -0.165 0.000 0.839 85 D CB -0.369 40.258 40.800 -0.289 0.000 0.948 85 D HN 0.558 nan 8.370 nan 0.000 0.460 86 Y N 0.414 120.686 120.300 -0.047 0.000 2.200 86 Y HA -0.063 4.488 4.550 0.002 0.000 0.290 86 Y C 2.422 178.350 175.900 0.047 0.000 1.137 86 Y CA 0.455 58.556 58.100 0.001 0.000 1.163 86 Y CB -0.613 37.873 38.460 0.044 0.000 0.988 86 Y HN -0.064 nan 8.280 nan 0.000 0.518 87 M N -0.072 119.565 119.600 0.061 0.000 2.117 87 M HA -0.202 4.278 4.480 0.001 0.000 0.262 87 M C 2.167 178.519 176.300 0.087 0.000 1.065 87 M CA 1.433 56.774 55.300 0.068 0.000 1.114 87 M CB -1.296 31.227 32.600 -0.129 0.000 1.361 87 M HN 0.366 nan 8.290 nan 0.000 0.408 88 E N 0.228 120.445 120.200 0.029 0.000 2.118 88 E HA -0.175 4.175 4.350 0.001 0.000 0.195 88 E C 1.911 178.509 176.600 -0.004 0.000 0.992 88 E CA 1.507 57.914 56.400 0.013 0.000 0.804 88 E CB 0.131 29.825 29.700 -0.009 0.000 0.741 88 E HN 0.438 nan 8.360 nan 0.000 0.458 89 A N 0.237 123.054 122.820 -0.005 0.000 1.872 89 A HA -0.100 4.221 4.320 0.001 0.000 0.214 89 A C 1.855 179.387 177.584 -0.086 0.000 1.187 89 A CA 1.002 52.998 52.037 -0.069 0.000 0.614 89 A CB -0.771 18.160 19.000 -0.115 0.000 0.826 89 A HN 0.319 nan 8.150 nan 0.000 0.442 90 F N 0.133 120.052 119.950 -0.052 0.000 2.234 90 F HA -0.027 4.500 4.527 0.000 0.000 0.299 90 F C 2.176 177.769 175.800 -0.346 0.000 1.087 90 F CA 1.560 59.402 58.000 -0.264 0.000 1.340 90 F CB -0.117 38.423 39.000 -0.765 0.000 1.031 90 F HN 0.154 nan 8.300 nan 0.000 0.500 91 K N 0.204 120.556 120.400 -0.080 0.000 2.209 91 K HA -0.176 4.144 4.320 0.001 0.000 0.204 91 K C 2.049 178.635 176.600 -0.023 0.000 1.048 91 K CA 1.661 57.952 56.287 0.007 0.000 0.940 91 K CB -0.253 32.290 32.500 0.071 0.000 0.729 91 K HN 0.375 nan 8.250 nan 0.000 0.451 92 T N -2.068 112.419 114.554 -0.113 0.000 3.007 92 T HA -0.095 4.256 4.350 0.001 0.000 0.270 92 T C 1.249 175.692 174.700 -0.430 0.000 1.107 92 T CA 0.816 62.737 62.100 -0.299 0.000 1.118 92 T CB -0.213 68.381 68.868 -0.456 0.000 0.889 92 T HN 0.131 nan 8.240 nan 0.000 0.506 93 F N 0.743 120.678 119.950 -0.025 0.000 2.704 93 F HA 0.399 4.928 4.527 0.002 0.000 0.304 93 F C 0.779 176.613 175.800 0.057 0.000 1.094 93 F CA -1.070 56.943 58.000 0.021 0.000 1.275 93 F CB 0.271 39.297 39.000 0.042 0.000 1.073 93 F HN 0.112 nan 8.300 nan 0.000 0.586 94 D N 1.076 121.587 120.400 0.184 0.000 2.336 94 D HA 0.108 4.749 4.640 0.001 0.000 0.249 94 D C 1.286 177.685 176.300 0.165 0.000 1.213 94 D CA 0.094 54.230 54.000 0.227 0.000 0.870 94 D CB 0.816 41.790 40.800 0.290 0.000 1.076 94 D HN 0.095 nan 8.370 nan 0.000 0.483 95 R N 2.781 123.379 120.500 0.163 0.000 2.115 95 R HA -0.061 4.280 4.340 0.001 0.000 0.226 95 R C 1.150 177.510 176.300 0.100 0.000 1.100 95 R CA 0.795 56.961 56.100 0.110 0.000 0.980 95 R CB 0.204 30.563 30.300 0.098 0.000 0.875 95 R HN 0.585 nan 8.270 nan 0.000 0.445 96 E N -0.394 119.883 120.200 0.129 0.000 2.660 96 E HA 0.063 4.414 4.350 0.001 0.000 0.216 96 E C 0.535 177.212 176.600 0.127 0.000 0.986 96 E CA 0.357 56.823 56.400 0.110 0.000 1.037 96 E CB 0.539 30.298 29.700 0.098 0.000 1.041 96 E HN 0.239 nan 8.360 nan 0.000 0.480 97 G N 2.232 111.126 108.800 0.156 0.000 2.258 97 G HA2 -0.359 3.601 3.960 0.001 0.000 0.274 97 G HA3 -0.359 3.601 3.960 0.001 0.000 0.274 97 G C 0.721 175.710 174.900 0.148 0.000 1.021 97 G CA 0.872 46.067 45.100 0.158 0.000 0.798 97 G HN 0.417 nan 8.290 nan 0.000 0.507 98 Q N -0.986 118.924 119.800 0.182 0.000 2.360 98 Q HA 0.355 4.696 4.340 0.001 0.000 0.202 98 Q C 1.999 177.995 176.000 -0.007 0.000 0.915 98 Q CA 0.578 56.477 55.803 0.160 0.000 0.943 98 Q CB 0.347 29.274 28.738 0.316 0.000 1.064 98 Q HN 1.492 nan 8.270 nan 0.000 0.511 99 G N 0.625 109.409 108.800 -0.027 0.000 2.141 99 G HA2 -0.238 3.723 3.960 0.001 0.000 0.231 99 G HA3 -0.238 3.723 3.960 0.001 0.000 0.231 99 G C -0.278 174.234 174.900 -0.646 0.000 0.984 99 G CA -0.346 44.465 45.100 -0.482 0.000 0.660 99 G HN 0.221 nan 8.290 nan 0.000 0.525 100 F N -0.041 119.938 119.950 0.049 0.000 2.458 100 F HA 0.829 5.357 4.527 0.001 0.000 0.330 100 F C 0.546 176.505 175.800 0.264 0.000 1.082 100 F CA -1.133 56.926 58.000 0.099 0.000 0.995 100 F CB 1.775 40.806 39.000 0.053 0.000 1.170 100 F HN 0.085 nan 8.300 nan 0.000 0.478 101 I N 1.282 122.104 120.570 0.420 0.000 2.769 101 I HA 0.384 4.555 4.170 0.001 0.000 0.298 101 I C -0.507 175.726 176.117 0.193 0.000 1.128 101 I CA -0.667 60.815 61.300 0.302 0.000 1.031 101 I CB 2.063 40.232 38.000 0.282 0.000 1.235 101 I HN 0.681 nan 8.210 nan 0.000 0.423 102 S N 4.158 119.938 115.700 0.134 0.000 2.572 102 S HA 0.188 4.659 4.470 0.001 0.000 0.279 102 S C 1.199 175.822 174.600 0.038 0.000 1.341 102 S CA 0.161 58.405 58.200 0.074 0.000 1.043 102 S CB 1.428 64.661 63.200 0.054 0.000 0.887 102 S HN 0.907 nan 8.310 nan 0.000 0.516 103 G N 1.531 110.334 108.800 0.006 0.000 2.462 103 G HA2 -0.026 3.935 3.960 0.001 0.000 0.220 103 G HA3 -0.026 3.935 3.960 0.001 0.000 0.220 103 G C 1.420 176.304 174.900 -0.027 0.000 1.121 103 G CA 0.713 45.791 45.100 -0.035 0.000 0.758 103 G HN 1.117 nan 8.290 nan 0.000 0.559 104 A N 0.674 123.493 122.820 -0.001 0.000 1.930 104 A HA 0.132 4.453 4.320 0.001 0.000 0.215 104 A C 2.127 179.730 177.584 0.033 0.000 1.176 104 A CA 1.534 53.576 52.037 0.009 0.000 0.632 104 A CB -0.201 18.803 19.000 0.008 0.000 0.819 104 A HN 0.421 nan 8.150 nan 0.000 0.445 105 E N -0.496 119.729 120.200 0.041 0.000 2.110 105 E HA -0.179 4.172 4.350 0.001 0.000 0.193 105 E C 1.901 178.506 176.600 0.008 0.000 0.988 105 E CA 1.130 57.568 56.400 0.063 0.000 0.804 105 E CB -0.254 29.502 29.700 0.093 0.000 0.745 105 E HN 0.488 nan 8.360 nan 0.000 0.458 106 L N 1.528 122.746 121.223 -0.008 0.000 2.012 106 L HA -0.184 4.156 4.340 0.001 0.000 0.210 106 L C 2.114 178.953 176.870 -0.051 0.000 1.073 106 L CA 1.767 56.585 54.840 -0.036 0.000 0.748 106 L CB -0.186 41.800 42.059 -0.122 0.000 0.891 106 L HN -0.075 nan 8.230 nan 0.000 0.431 107 R N -1.666 118.811 120.500 -0.038 0.000 2.092 107 R HA -0.204 4.137 4.340 0.001 0.000 0.231 107 R C 2.292 178.589 176.300 -0.005 0.000 1.119 107 R CA 1.273 57.359 56.100 -0.024 0.000 0.970 107 R CB -0.751 29.541 30.300 -0.013 0.000 0.864 107 R HN 0.571 nan 8.270 nan 0.000 0.440 108 H N 1.133 120.157 119.070 -0.077 0.000 2.319 108 H HA -0.119 4.438 4.556 0.001 0.000 0.299 108 H C 1.954 177.204 175.328 -0.131 0.000 1.092 108 H CA 2.066 58.064 56.048 -0.084 0.000 1.302 108 H CB -0.290 29.427 29.762 -0.075 0.000 1.373 108 H HN 0.068 nan 8.280 nan 0.000 0.497 109 V N -0.361 119.273 119.914 -0.466 0.000 2.427 109 V HA -0.118 4.002 4.120 0.001 0.000 0.248 109 V C 2.306 178.213 176.094 -0.311 0.000 1.051 109 V CA 1.851 63.799 62.300 -0.587 0.000 1.048 109 V CB -0.742 30.636 31.823 -0.743 0.000 0.666 109 V HN 0.449 nan 8.190 nan 0.000 0.456 110 L N 1.524 122.652 121.223 -0.158 0.000 2.109 110 L HA -0.015 4.325 4.340 0.001 0.000 0.207 110 L C 2.656 179.486 176.870 -0.068 0.000 1.086 110 L CA 1.822 56.622 54.840 -0.066 0.000 0.760 110 L CB -0.486 41.582 42.059 0.014 0.000 0.910 110 L HN 0.668 nan 8.230 nan 0.000 0.437 111 S N -2.135 113.519 115.700 -0.077 0.000 2.578 111 S HA 0.137 4.608 4.470 0.001 0.000 0.228 111 S C 1.489 176.061 174.600 -0.048 0.000 1.022 111 S CA 0.242 58.417 58.200 -0.041 0.000 0.967 111 S CB 0.731 63.924 63.200 -0.011 0.000 0.914 111 S HN 0.268 nan 8.310 nan 0.000 0.515 112 G N 0.962 109.694 108.800 -0.115 0.000 3.159 112 G HA2 0.543 4.503 3.960 0.001 0.000 0.232 112 G HA3 0.543 4.503 3.960 0.001 0.000 0.232 112 G C 0.083 174.898 174.900 -0.142 0.000 1.116 112 G CA -0.145 44.902 45.100 -0.089 0.000 0.767 112 G HN 0.406 nan 8.290 nan 0.000 0.547 113 L N -1.622 119.487 121.223 -0.191 0.000 2.341 113 L HA 0.695 5.035 4.340 0.001 0.000 0.254 113 L C 1.229 178.050 176.870 -0.082 0.000 1.040 113 L CA -0.482 54.275 54.840 -0.138 0.000 0.837 113 L CB 1.650 43.586 42.059 -0.205 0.000 1.425 113 L HN 0.329 nan 8.230 nan 0.000 0.414 114 G N 0.736 109.509 108.800 -0.044 0.000 2.582 114 G HA2 -0.274 3.686 3.960 0.001 0.000 0.288 114 G HA3 -0.274 3.686 3.960 0.001 0.000 0.288 114 G C -0.036 174.862 174.900 -0.003 0.000 1.247 114 G CA 0.056 45.142 45.100 -0.023 0.000 0.972 114 G HN 0.716 nan 8.290 nan 0.000 0.557 115 E N 1.917 122.118 120.200 0.000 0.000 1.892 115 E HA 0.266 4.617 4.350 0.001 0.000 0.271 115 E C 0.635 177.239 176.600 0.007 0.000 1.146 115 E CA -0.272 56.139 56.400 0.018 0.000 1.096 115 E CB 0.033 29.743 29.700 0.017 0.000 1.155 115 E HN 0.367 nan 8.360 nan 0.000 0.458 116 R N 1.673 122.177 120.500 0.007 0.000 2.500 116 R HA -0.057 4.283 4.340 0.001 0.000 0.281 116 R C 0.143 176.448 176.300 0.008 0.000 0.953 116 R CA 0.368 56.466 56.100 -0.002 0.000 1.108 116 R CB 0.163 30.467 30.300 0.006 0.000 0.901 116 R HN 0.331 nan 8.270 nan 0.000 0.410 117 L N 1.839 123.062 121.223 -0.000 0.000 2.421 117 L HA 0.192 4.533 4.340 0.001 0.000 0.263 117 L C 0.847 177.726 176.870 0.015 0.000 1.122 117 L CA -0.394 54.452 54.840 0.010 0.000 0.804 117 L CB 1.425 43.490 42.059 0.010 0.000 1.150 117 L HN 0.759 nan 8.230 nan 0.000 0.457 118 S N -0.574 115.139 115.700 0.021 0.000 2.600 118 S HA 0.051 4.522 4.470 0.001 0.000 0.265 118 S C 0.538 175.148 174.600 0.017 0.000 1.325 118 S CA -0.692 57.521 58.200 0.022 0.000 1.002 118 S CB 0.829 64.045 63.200 0.027 0.000 0.921 118 S HN 0.596 nan 8.310 nan 0.000 0.554 119 D N 1.333 121.742 120.400 0.015 0.000 2.144 119 D HA -0.082 4.559 4.640 0.001 0.000 0.199 119 D C 1.754 178.060 176.300 0.010 0.000 0.984 119 D CA 1.524 55.530 54.000 0.011 0.000 0.834 119 D CB -0.356 40.450 40.800 0.009 0.000 0.955 119 D HN 0.736 nan 8.370 nan 0.000 0.465 120 E N 1.161 121.368 120.200 0.013 0.000 2.051 120 E HA -0.149 4.202 4.350 0.001 0.000 0.192 120 E C 2.020 178.628 176.600 0.013 0.000 0.991 120 E CA 0.884 57.291 56.400 0.011 0.000 0.799 120 E CB -0.264 29.443 29.700 0.012 0.000 0.748 120 E HN 0.395 nan 8.360 nan 0.000 0.449 121 E N 0.161 120.370 120.200 0.016 0.000 2.110 121 E HA -0.147 4.204 4.350 0.001 0.000 0.193 121 E C 2.034 178.652 176.600 0.029 0.000 0.988 121 E CA 1.169 57.581 56.400 0.019 0.000 0.804 121 E CB 0.023 29.733 29.700 0.018 0.000 0.745 121 E HN 0.063 nan 8.360 nan 0.000 0.458 122 V N 1.655 121.585 119.914 0.026 0.000 2.379 122 V HA -0.211 3.910 4.120 0.001 0.000 0.245 122 V C 1.656 177.764 176.094 0.022 0.000 1.044 122 V CA 1.721 64.040 62.300 0.032 0.000 1.036 122 V CB -0.382 31.449 31.823 0.013 0.000 0.664 122 V HN 0.200 nan 8.190 nan 0.000 0.453 123 D N -0.086 120.320 120.400 0.010 0.000 2.123 123 D HA -0.215 4.426 4.640 0.001 0.000 0.196 123 D C 2.149 178.458 176.300 0.014 0.000 0.992 123 D CA 1.654 55.656 54.000 0.004 0.000 0.833 123 D CB -0.086 40.715 40.800 0.002 0.000 0.954 123 D HN 0.614 nan 8.370 nan 0.000 0.455 124 E N -0.060 120.151 120.200 0.020 0.000 2.072 124 E HA -0.146 4.205 4.350 0.001 0.000 0.190 124 E C 2.126 178.747 176.600 0.036 0.000 0.982 124 E CA 0.341 56.752 56.400 0.020 0.000 0.803 124 E CB -0.020 29.687 29.700 0.012 0.000 0.755 124 E HN 0.080 nan 8.360 nan 0.000 0.453 125 I N 1.016 121.624 120.570 0.062 0.000 2.315 125 I HA -0.178 3.993 4.170 0.001 0.000 0.248 125 I C 1.960 178.183 176.117 0.176 0.000 1.117 125 I CA 1.016 62.380 61.300 0.107 0.000 1.404 125 I CB -0.089 37.996 38.000 0.142 0.000 1.071 125 I HN 0.210 nan 8.210 nan 0.000 0.419 126 I N 0.523 121.171 120.570 0.130 0.000 2.252 126 I HA -0.304 3.867 4.170 0.001 0.000 0.245 126 I C 2.410 178.556 176.117 0.048 0.000 1.102 126 I CA 1.450 62.790 61.300 0.066 0.000 1.385 126 I CB -0.653 37.316 38.000 -0.051 0.000 1.064 126 I HN 0.417 nan 8.210 nan 0.000 0.414 127 N N 1.623 120.342 118.700 0.031 0.000 2.058 127 N HA -0.189 4.552 4.740 0.001 0.000 0.191 127 N C 2.040 177.566 175.510 0.025 0.000 1.037 127 N CA 1.633 54.695 53.050 0.021 0.000 0.848 127 N CB -0.134 38.360 38.487 0.012 0.000 1.021 127 N HN 0.284 nan 8.380 nan 0.000 0.422 128 L N 0.505 121.743 121.223 0.026 0.000 2.083 128 L HA -0.119 4.222 4.340 0.001 0.000 0.209 128 L C 2.370 179.249 176.870 0.015 0.000 1.083 128 L CA 1.703 56.547 54.840 0.007 0.000 0.752 128 L CB -0.698 41.352 42.059 -0.015 0.000 0.899 128 L HN 0.389 nan 8.230 nan 0.000 0.433 129 T N -4.884 109.704 114.554 0.056 0.000 3.148 129 T HA -0.040 4.310 4.350 0.001 0.000 0.253 129 T C 0.733 175.475 174.700 0.069 0.000 1.134 129 T CA 0.291 62.433 62.100 0.070 0.000 1.051 129 T CB -0.235 68.721 68.868 0.146 0.000 0.959 129 T HN 0.289 nan 8.240 nan 0.000 0.525 130 D N 0.025 120.455 120.400 0.051 0.000 2.697 130 D HA -0.161 4.480 4.640 0.001 0.000 0.235 130 D C -0.524 175.799 176.300 0.039 0.000 1.167 130 D CA 0.177 54.197 54.000 0.034 0.000 0.656 130 D CB -1.708 39.106 40.800 0.025 0.000 1.025 130 D HN 0.596 nan 8.370 nan 0.000 0.419 131 L N 1.426 122.675 121.223 0.044 0.000 2.281 131 L HA 0.360 4.701 4.340 0.001 0.000 0.285 131 L C 0.144 176.998 176.870 -0.027 0.000 1.074 131 L CA 0.023 54.871 54.840 0.013 0.000 0.817 131 L CB 0.883 42.928 42.059 -0.023 0.000 1.168 131 L HN 0.193 nan 8.230 nan 0.000 0.434 132 Q N 4.064 123.855 119.800 -0.015 0.000 2.377 132 Q HA 0.469 4.810 4.340 0.001 0.000 0.271 132 Q C -1.355 174.641 176.000 -0.008 0.000 1.077 132 Q CA -0.819 54.975 55.803 -0.015 0.000 0.820 132 Q CB 2.129 30.866 28.738 -0.001 0.000 1.347 132 Q HN 0.738 nan 8.270 nan 0.000 0.444 133 E N 1.336 121.530 120.200 -0.010 0.000 2.250 133 E HA 0.291 4.641 4.350 0.001 0.000 0.269 133 E C -0.781 175.827 176.600 0.012 0.000 1.018 133 E CA -0.730 55.673 56.400 0.006 0.000 0.873 133 E CB 0.872 30.568 29.700 -0.006 0.000 1.134 133 E HN 0.669 nan 8.360 nan 0.000 0.403 134 D N 1.253 121.666 120.400 0.022 0.000 2.440 134 D HA -0.043 4.598 4.640 0.001 0.000 0.269 134 D C 0.919 177.211 176.300 -0.014 0.000 1.249 134 D CA -0.631 53.372 54.000 0.005 0.000 1.055 134 D CB 0.336 41.135 40.800 -0.002 0.000 1.104 134 D HN 0.296 nan 8.370 nan 0.000 0.561 135 L N -0.856 120.353 121.223 -0.024 0.000 2.275 135 L HA -0.017 4.324 4.340 0.001 0.000 0.215 135 L C 1.732 178.583 176.870 -0.031 0.000 1.119 135 L CA 1.518 56.343 54.840 -0.025 0.000 0.790 135 L CB -1.352 40.692 42.059 -0.025 0.000 0.919 135 L HN 0.491 nan 8.230 nan 0.000 0.443 136 E N -0.911 119.261 120.200 -0.046 0.000 2.437 136 E HA 0.278 4.629 4.350 0.001 0.000 0.189 136 E C 1.197 177.776 176.600 -0.034 0.000 1.054 136 E CA 0.499 56.870 56.400 -0.048 0.000 0.874 136 E CB -0.059 29.595 29.700 -0.076 0.000 1.011 136 E HN 0.353 nan 8.360 nan 0.000 0.474 137 G N 1.553 110.339 108.800 -0.023 0.000 2.198 137 G HA2 -0.317 3.644 3.960 0.001 0.000 0.257 137 G HA3 -0.317 3.644 3.960 0.001 0.000 0.257 137 G C -0.442 174.461 174.900 0.005 0.000 1.042 137 G CA 0.116 45.210 45.100 -0.010 0.000 0.791 137 G HN 0.340 nan 8.290 nan 0.000 0.502 138 N N -1.120 117.588 118.700 0.014 0.000 2.430 138 N HA 0.715 5.456 4.740 0.001 0.000 0.298 138 N C 0.010 175.607 175.510 0.145 0.000 1.130 138 N CA -0.317 52.782 53.050 0.082 0.000 0.894 138 N CB 2.511 41.031 38.487 0.055 0.000 1.209 138 N HN 0.603 nan 8.380 nan 0.000 0.503 139 V N -1.649 118.368 119.914 0.171 0.000 3.001 139 V HA 0.554 4.675 4.120 0.001 0.000 0.314 139 V C -0.760 175.378 176.094 0.073 0.000 1.099 139 V CA -0.997 61.362 62.300 0.098 0.000 0.989 139 V CB 1.949 33.747 31.823 -0.041 0.000 1.040 139 V HN 0.464 nan 8.190 nan 0.000 0.434 140 K N 3.032 123.385 120.400 -0.078 0.000 2.250 140 K HA 0.257 4.578 4.320 0.001 0.000 0.280 140 K C 0.466 176.919 176.600 -0.246 0.000 1.098 140 K CA -0.141 55.951 56.287 -0.325 0.000 0.916 140 K CB 0.774 33.059 32.500 -0.358 0.000 1.209 140 K HN 0.988 nan 8.250 nan 0.000 0.461 141 Y N 0.726 120.902 120.300 -0.208 0.000 2.333 141 Y HA -0.175 4.375 4.550 0.001 0.000 0.290 141 Y C 1.923 177.711 175.900 -0.186 0.000 1.144 141 Y CA 1.011 58.925 58.100 -0.309 0.000 1.228 141 Y CB -0.265 37.841 38.460 -0.591 0.000 0.985 141 Y HN 0.661 nan 8.280 nan 0.000 0.542 142 E N 1.309 121.338 120.200 -0.285 0.000 2.058 142 E HA -0.270 4.081 4.350 0.001 0.000 0.194 142 E C 1.754 178.385 176.600 0.052 0.000 0.997 142 E CA 1.879 58.249 56.400 -0.050 0.000 0.801 142 E CB -0.133 29.488 29.700 -0.132 0.000 0.746 142 E HN 0.767 nan 8.360 nan 0.000 0.450 143 E N -0.233 119.958 120.200 -0.015 0.000 2.058 143 E HA -0.199 4.152 4.350 0.001 0.000 0.194 143 E C 1.975 178.628 176.600 0.088 0.000 0.997 143 E CA 1.240 57.657 56.400 0.028 0.000 0.801 143 E CB -0.349 29.355 29.700 0.006 0.000 0.746 143 E HN 0.292 nan 8.360 nan 0.000 0.450 144 F N 1.572 121.477 119.950 -0.074 0.000 2.102 144 F HA -0.208 4.319 4.527 0.001 0.000 0.298 144 F C 2.158 177.931 175.800 -0.044 0.000 1.105 144 F CA 1.005 58.959 58.000 -0.078 0.000 1.239 144 F CB -0.390 38.527 39.000 -0.140 0.000 0.991 144 F HN -0.211 nan 8.300 nan 0.000 0.474 145 V N 0.684 120.567 119.914 -0.051 0.000 2.295 145 V HA -0.325 3.796 4.120 0.001 0.000 0.246 145 V C 2.409 178.525 176.094 0.036 0.000 1.049 145 V CA 2.285 64.552 62.300 -0.056 0.000 1.024 145 V CB -0.691 31.216 31.823 0.140 0.000 0.648 145 V HN 0.276 nan 8.190 nan 0.000 0.447 146 K N -0.028 120.446 120.400 0.123 0.000 2.057 146 K HA -0.201 4.120 4.320 0.001 0.000 0.207 146 K C 2.247 178.841 176.600 -0.009 0.000 1.049 146 K CA 1.520 57.855 56.287 0.081 0.000 0.931 146 K CB -0.223 32.305 32.500 0.046 0.000 0.714 146 K HN 0.414 nan 8.250 nan 0.000 0.440 147 K N 0.488 120.858 120.400 -0.051 0.000 2.097 147 K HA -0.075 4.246 4.320 0.001 0.000 0.205 147 K C 2.085 178.607 176.600 -0.130 0.000 1.050 147 K CA 0.900 57.144 56.287 -0.071 0.000 0.938 147 K CB -0.031 32.445 32.500 -0.040 0.000 0.718 147 K HN -0.081 nan 8.250 nan 0.000 0.442 148 V N 1.576 121.339 119.914 -0.252 0.000 2.295 148 V HA -0.267 3.854 4.120 0.001 0.000 0.246 148 V C 2.229 178.243 176.094 -0.133 0.000 1.049 148 V CA 1.724 63.858 62.300 -0.277 0.000 1.024 148 V CB -0.329 31.195 31.823 -0.499 0.000 0.648 148 V HN 0.350 nan 8.190 nan 0.000 0.447 149 M N 0.387 119.947 119.600 -0.066 0.000 2.108 149 M HA -0.173 4.307 4.480 0.001 0.000 0.261 149 M C 2.318 178.625 176.300 0.011 0.000 1.066 149 M CA 2.369 57.686 55.300 0.028 0.000 1.107 149 M CB -0.806 31.871 32.600 0.129 0.000 1.356 149 M HN 0.637 nan 8.290 nan 0.000 0.406 150 T N -2.086 112.462 114.554 -0.009 0.000 3.055 150 T HA 0.320 4.671 4.350 0.001 0.000 0.265 150 T C 1.016 175.710 174.700 -0.011 0.000 1.111 150 T CA 0.552 62.649 62.100 -0.005 0.000 1.118 150 T CB -0.410 68.454 68.868 -0.008 0.000 0.909 150 T HN 0.628 nan 8.240 nan 0.000 0.501 151 G N 2.045 110.821 108.800 -0.041 0.000 2.756 151 G HA2 -0.070 3.891 3.960 0.001 0.000 0.678 151 G HA3 -0.070 3.891 3.960 0.001 0.000 0.678 151 G C -1.592 173.239 174.900 -0.116 0.000 1.349 151 G CA -0.348 44.715 45.100 -0.062 0.000 0.847 151 G HN 0.227 nan 8.290 nan 0.000 0.548 152 P HA 0.104 nan 4.420 nan 0.000 0.221 152 P C 0.159 177.080 177.300 -0.632 0.000 1.150 152 P CA 2.178 64.986 63.100 -0.488 0.000 0.800 152 P CB -0.138 31.142 31.700 -0.701 0.000 0.787 153 Y N 0.000 120.305 120.300 0.008 0.000 2.660 153 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 153 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 153 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758