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 3gyk_1_B DATA FIRST_RESID 0 DATA SEQUENCE ANRDSLFNDP NAPVLGNPEG DVTVVEFFDY NCPYCRRAXA EVQGLVDADP DATA SEQUENCE NVRLVYREWP ILGEGSDFAA RAALAARQQG KYEAFHWALX GXSGKANETG DATA SEQUENCE VLRIAREVGL DTEQLQRDXE APEVTAHIAQ SXALAQKLGF NGTPSFVVED DATA SEQUENCE ALVPGFVEQS QLQDAVDRAR KAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.529 177.584 -0.092 0.000 1.274 0 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 0 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 1 N N 0.720 119.353 118.700 -0.113 0.000 2.422 1 N HA -0.077 4.662 4.740 -0.001 0.000 0.181 1 N C 1.325 176.684 175.510 -0.251 0.000 1.080 1 N CA 0.101 53.054 53.050 -0.161 0.000 0.893 1 N CB 0.163 38.557 38.487 -0.156 0.000 0.973 1 N HN 0.629 nan 8.380 nan 0.000 0.456 2 R N 1.017 121.379 120.500 -0.231 0.000 2.081 2 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 2 R C 1.175 177.320 176.300 -0.258 0.000 1.131 2 R CA 1.605 57.498 56.100 -0.345 0.000 0.960 2 R CB -0.140 30.095 30.300 -0.108 0.000 0.856 2 R HN 0.213 nan 8.270 nan 0.000 0.436 3 D N 0.090 120.421 120.400 -0.115 0.000 2.123 3 D HA -0.112 4.528 4.640 -0.001 0.000 0.196 3 D C 1.915 178.165 176.300 -0.084 0.000 0.992 3 D CA 1.488 55.453 54.000 -0.058 0.000 0.833 3 D CB -0.188 40.588 40.800 -0.040 0.000 0.954 3 D HN 0.072 nan 8.370 nan 0.000 0.455 4 S N -0.032 115.592 115.700 -0.127 0.000 2.402 4 S HA -0.048 4.421 4.470 -0.001 0.000 0.229 4 S C 2.159 176.672 174.600 -0.146 0.000 1.021 4 S CA 0.495 58.620 58.200 -0.125 0.000 0.974 4 S CB -0.022 63.100 63.200 -0.131 0.000 0.800 4 S HN 0.236 nan 8.310 nan 0.000 0.484 5 L N -0.802 120.269 121.223 -0.254 0.000 2.127 5 L HA 0.129 4.468 4.340 -0.001 0.000 0.203 5 L C 1.542 178.399 176.870 -0.022 0.000 1.080 5 L CA 0.967 55.645 54.840 -0.271 0.000 0.768 5 L CB -0.122 41.553 42.059 -0.641 0.000 0.924 5 L HN 0.273 nan 8.230 nan 0.000 0.444 6 F N -1.547 118.403 119.950 0.000 0.000 2.717 6 F HA 0.180 4.706 4.527 -0.000 0.000 0.297 6 F C 1.170 176.965 175.800 -0.009 0.000 1.113 6 F CA -0.175 57.828 58.000 0.004 0.000 1.319 6 F CB -0.137 38.871 39.000 0.014 0.000 1.097 6 F HN 0.021 nan 8.300 nan 0.000 0.595 7 N N 0.263 119.044 118.700 0.135 0.000 2.416 7 N HA 0.009 4.749 4.740 -0.001 0.000 0.267 7 N C -0.658 174.867 175.510 0.025 0.000 1.294 7 N CA 0.095 53.188 53.050 0.072 0.000 0.891 7 N CB 0.398 38.921 38.487 0.060 0.000 1.238 7 N HN 0.019 nan 8.380 nan 0.000 0.508 8 D N 1.979 122.387 120.400 0.013 0.000 2.325 8 D HA 0.140 4.780 4.640 -0.001 0.000 0.251 8 D C -1.228 175.070 176.300 -0.004 0.000 1.196 8 D CA -1.737 52.256 54.000 -0.012 0.000 0.866 8 D CB 1.669 42.444 40.800 -0.041 0.000 1.101 8 D HN 0.077 nan 8.370 nan 0.000 0.476 9 P HA -0.079 nan 4.420 nan 0.000 0.230 9 P C 0.623 177.919 177.300 -0.007 0.000 1.158 9 P CA 0.436 63.532 63.100 -0.007 0.000 0.769 9 P CB 0.432 32.128 31.700 -0.007 0.000 0.807 10 N N -0.035 118.670 118.700 0.008 0.000 2.322 10 N HA 0.153 4.893 4.740 -0.001 0.000 0.194 10 N C -0.318 175.267 175.510 0.124 0.000 1.126 10 N CA -0.192 52.884 53.050 0.043 0.000 0.845 10 N CB -0.116 38.405 38.487 0.057 0.000 0.976 10 N HN -0.028 nan 8.380 nan 0.000 0.475 11 A N 0.786 123.642 122.820 0.061 0.000 2.287 11 A HA 0.615 4.935 4.320 -0.001 0.000 0.317 11 A C -2.489 175.069 177.584 -0.043 0.000 1.220 11 A CA -1.434 50.658 52.037 0.092 0.000 0.835 11 A CB 0.682 19.707 19.000 0.042 0.000 1.180 11 A HN 0.088 nan 8.150 nan 0.000 0.500 12 P HA 0.231 nan 4.420 nan 0.000 0.266 12 P C -0.668 176.522 177.300 -0.184 0.000 1.195 12 P CA 0.087 63.012 63.100 -0.291 0.000 0.768 12 P CB 0.706 32.018 31.700 -0.646 0.000 0.838 13 V N 4.410 124.226 119.914 -0.163 0.000 2.448 13 V HA 0.382 4.501 4.120 -0.001 0.000 0.295 13 V C 0.358 176.362 176.094 -0.151 0.000 1.025 13 V CA -0.413 61.805 62.300 -0.137 0.000 0.859 13 V CB 1.232 33.011 31.823 -0.072 0.000 0.988 13 V HN 0.387 nan 8.190 nan 0.000 0.431 14 L N 3.129 124.230 121.223 -0.203 0.000 2.260 14 L HA 0.943 5.283 4.340 -0.001 0.000 0.265 14 L C 1.130 177.964 176.870 -0.059 0.000 1.015 14 L CA 0.005 54.761 54.840 -0.140 0.000 0.826 14 L CB 1.700 43.608 42.059 -0.252 0.000 1.373 14 L HN 0.863 nan 8.230 nan 0.000 0.450 15 G N 1.063 109.868 108.800 0.008 0.000 2.528 15 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.262 15 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.262 15 G C -0.361 174.542 174.900 0.006 0.000 1.200 15 G CA -0.059 45.054 45.100 0.022 0.000 0.951 15 G HN 0.685 nan 8.290 nan 0.000 0.566 16 N N 2.105 120.803 118.700 -0.004 0.000 2.414 16 N HA 0.490 5.229 4.740 -0.001 0.000 0.256 16 N C -1.191 174.308 175.510 -0.018 0.000 1.029 16 N CA -1.882 51.164 53.050 -0.007 0.000 0.948 16 N CB 1.621 40.102 38.487 -0.009 0.000 1.102 16 N HN 0.079 nan 8.380 nan 0.000 0.496 17 P HA -0.030 nan 4.420 nan 0.000 0.225 17 P C 0.102 177.389 177.300 -0.021 0.000 1.148 17 P CA 1.081 64.168 63.100 -0.020 0.000 0.779 17 P CB 0.457 32.149 31.700 -0.013 0.000 0.780 18 E N -0.653 119.536 120.200 -0.018 0.000 2.569 18 E HA 0.223 4.572 4.350 -0.001 0.000 0.205 18 E C 0.970 177.554 176.600 -0.027 0.000 1.006 18 E CA -0.184 56.204 56.400 -0.020 0.000 0.985 18 E CB -0.112 29.581 29.700 -0.012 0.000 1.060 18 E HN 0.077 nan 8.360 nan 0.000 0.460 19 G N 1.896 110.675 108.800 -0.035 0.000 2.554 19 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.238 19 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.238 19 G C 0.647 175.513 174.900 -0.055 0.000 1.259 19 G CA -0.143 44.933 45.100 -0.040 0.000 0.843 19 G HN 0.072 nan 8.290 nan 0.000 0.582 20 D N -0.817 119.554 120.400 -0.049 0.000 2.349 20 D HA -0.036 4.603 4.640 -0.001 0.000 0.215 20 D C 0.555 176.808 176.300 -0.079 0.000 1.016 20 D CA 0.080 54.048 54.000 -0.053 0.000 0.870 20 D CB 0.219 40.999 40.800 -0.033 0.000 0.917 20 D HN 0.107 nan 8.370 nan 0.000 0.524 21 V N 0.567 120.424 119.914 -0.094 0.000 2.531 21 V HA 0.348 4.467 4.120 -0.001 0.000 0.301 21 V C -0.189 175.795 176.094 -0.183 0.000 1.034 21 V CA -0.723 61.500 62.300 -0.129 0.000 0.865 21 V CB 1.971 33.749 31.823 -0.076 0.000 0.995 21 V HN -0.035 nan 8.190 nan 0.000 0.424 22 T N 4.399 118.744 114.554 -0.348 0.000 2.767 22 T HA 0.540 4.890 4.350 -0.001 0.000 0.284 22 T C -0.285 174.290 174.700 -0.208 0.000 0.973 22 T CA -0.287 61.579 62.100 -0.390 0.000 0.996 22 T CB 1.460 69.810 68.868 -0.862 0.000 0.927 22 T HN 0.348 nan 8.240 nan 0.000 0.456 23 V N 4.550 124.452 119.914 -0.020 0.000 2.398 23 V HA 0.420 4.539 4.120 -0.001 0.000 0.286 23 V C -0.035 176.216 176.094 0.262 0.000 1.026 23 V CA -0.688 61.702 62.300 0.151 0.000 0.868 23 V CB 1.638 33.558 31.823 0.162 0.000 0.982 23 V HN 0.676 nan 8.190 nan 0.000 0.443 24 V N 4.544 124.691 119.914 0.388 0.000 2.435 24 V HA 0.478 4.598 4.120 -0.001 0.000 0.290 24 V C -0.052 176.316 176.094 0.456 0.000 1.030 24 V CA -0.568 61.972 62.300 0.399 0.000 0.881 24 V CB 1.723 33.799 31.823 0.422 0.000 0.983 24 V HN 0.947 nan 8.190 nan 0.000 0.445 25 E N 3.381 123.812 120.200 0.385 0.000 2.187 25 E HA 0.530 4.879 4.350 -0.001 0.000 0.268 25 E C -1.726 174.947 176.600 0.122 0.000 0.896 25 E CA -0.604 55.901 56.400 0.174 0.000 0.766 25 E CB 1.422 31.267 29.700 0.241 0.000 1.142 25 E HN 0.545 nan 8.360 nan 0.000 0.408 26 F N 5.258 125.139 119.950 -0.116 0.000 2.415 26 F HA 0.459 4.985 4.527 -0.001 0.000 0.348 26 F C -0.247 175.525 175.800 -0.045 0.000 1.119 26 F CA -0.650 57.301 58.000 -0.080 0.000 1.069 26 F CB 0.760 39.787 39.000 0.045 0.000 1.124 26 F HN 0.370 nan 8.300 nan 0.000 0.472 27 F N 0.447 120.439 119.950 0.070 0.000 2.686 27 F HA 0.621 5.147 4.527 -0.000 0.000 0.311 27 F C -1.885 173.820 175.800 -0.158 0.000 1.128 27 F CA -1.290 56.651 58.000 -0.098 0.000 0.946 27 F CB 1.456 40.302 39.000 -0.257 0.000 1.336 27 F HN 0.269 nan 8.300 nan 0.000 0.457 28 D N 0.355 120.782 120.400 0.046 0.000 2.896 28 D HA 0.231 4.870 4.640 -0.001 0.000 0.241 28 D C -0.566 175.702 176.300 -0.053 0.000 1.188 28 D CA -0.390 53.571 54.000 -0.065 0.000 0.879 28 D CB 1.614 42.357 40.800 -0.095 0.000 1.553 28 D HN 0.630 nan 8.370 nan 0.000 0.515 29 Y N 1.772 122.139 120.300 0.112 0.000 2.574 29 Y HA 0.031 4.580 4.550 -0.001 0.000 0.294 29 Y C 1.768 177.666 175.900 -0.004 0.000 1.142 29 Y CA 0.556 58.671 58.100 0.026 0.000 1.314 29 Y CB 0.071 38.513 38.460 -0.029 0.000 0.991 29 Y HN 0.325 nan 8.280 nan 0.000 0.555 30 N N -1.262 117.504 118.700 0.110 0.000 2.203 30 N HA 0.032 4.772 4.740 -0.001 0.000 0.207 30 N C -0.410 175.112 175.510 0.020 0.000 1.130 30 N CA 0.095 53.177 53.050 0.053 0.000 0.861 30 N CB 0.199 38.708 38.487 0.037 0.000 1.005 30 N HN 0.116 nan 8.380 nan 0.000 0.507 31 C N 2.627 121.940 119.300 0.022 0.000 2.373 31 C HA 0.320 4.780 4.460 -0.001 0.000 0.354 31 C C -0.939 174.067 174.990 0.027 0.000 1.249 31 C CA -1.652 57.380 59.018 0.023 0.000 1.784 31 C CB 0.557 28.317 27.740 0.033 0.000 2.408 31 C HN 0.199 nan 8.230 nan 0.000 0.542 32 P HA -0.107 nan 4.420 nan 0.000 0.215 32 P C 0.829 178.063 177.300 -0.110 0.000 1.153 32 P CA 1.709 64.750 63.100 -0.098 0.000 0.853 32 P CB -0.066 31.522 31.700 -0.186 0.000 0.788 33 Y N -1.396 118.885 120.300 -0.032 0.000 2.373 33 Y HA -0.183 4.367 4.550 -0.001 0.000 0.293 33 Y C 2.553 178.535 175.900 0.137 0.000 1.129 33 Y CA 0.466 58.553 58.100 -0.021 0.000 1.226 33 Y CB -0.866 37.600 38.460 0.011 0.000 1.000 33 Y HN -0.005 nan 8.280 nan 0.000 0.549 34 C N -0.243 119.209 119.300 0.253 0.000 2.429 34 C HA -0.174 4.286 4.460 -0.001 0.000 0.277 34 C C 2.647 177.729 174.990 0.154 0.000 1.262 34 C CA 0.970 60.106 59.018 0.197 0.000 1.733 34 C CB -0.985 26.818 27.740 0.105 0.000 2.010 34 C HN 0.490 nan 8.230 nan 0.000 0.483 35 R N 0.345 120.900 120.500 0.093 0.000 2.096 35 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 35 R C 2.436 178.796 176.300 0.101 0.000 1.127 35 R CA 1.241 57.382 56.100 0.067 0.000 0.968 35 R CB -0.381 29.932 30.300 0.023 0.000 0.861 35 R HN 0.543 nan 8.270 nan 0.000 0.440 36 R N 0.872 121.433 120.500 0.102 0.000 2.092 36 R HA -0.020 4.320 4.340 -0.001 0.000 0.231 36 R C 0.777 177.309 176.300 0.387 0.000 1.119 36 R CA 0.997 57.180 56.100 0.137 0.000 0.970 36 R CB -0.069 30.180 30.300 -0.085 0.000 0.864 36 R HN 0.150 nan 8.270 nan 0.000 0.440 40 E N 0.705 120.964 120.200 0.099 0.000 2.072 40 E HA -0.049 4.301 4.350 -0.001 0.000 0.190 40 E C 2.058 178.678 176.600 0.034 0.000 0.982 40 E CA 1.659 58.086 56.400 0.044 0.000 0.803 40 E CB -0.396 29.304 29.700 0.001 0.000 0.755 40 E HN 0.416 nan 8.360 nan 0.000 0.453 41 V N 1.693 121.681 119.914 0.123 0.000 2.323 41 V HA -0.237 3.883 4.120 -0.001 0.000 0.244 41 V C 2.459 178.645 176.094 0.154 0.000 1.041 41 V CA 1.615 64.031 62.300 0.193 0.000 1.025 41 V CB -0.554 31.515 31.823 0.410 0.000 0.656 41 V HN 0.225 nan 8.190 nan 0.000 0.451 42 Q N 0.131 119.967 119.800 0.059 0.000 2.096 42 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 42 Q C 2.372 178.329 176.000 -0.071 0.000 0.982 42 Q CA 1.770 57.495 55.803 -0.132 0.000 0.850 42 Q CB -0.557 27.938 28.738 -0.404 0.000 0.901 42 Q HN 0.733 nan 8.270 nan 0.000 0.422 43 G N 1.074 109.848 108.800 -0.044 0.000 2.421 43 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 43 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 43 G C 1.381 176.268 174.900 -0.021 0.000 1.171 43 G CA 0.726 45.805 45.100 -0.035 0.000 0.775 43 G HN 0.258 nan 8.290 nan 0.000 0.543 44 L N 1.418 122.636 121.223 -0.009 0.000 1.970 44 L HA -0.120 4.220 4.340 -0.001 0.000 0.212 44 L C 3.041 179.915 176.870 0.006 0.000 1.071 44 L CA 2.578 57.413 54.840 -0.008 0.000 0.751 44 L CB -0.650 41.404 42.059 -0.008 0.000 0.889 44 L HN 0.221 nan 8.230 nan 0.000 0.432 45 V N -3.136 116.796 119.914 0.031 0.000 2.626 45 V HA -0.179 3.940 4.120 -0.001 0.000 0.252 45 V C 2.209 178.312 176.094 0.015 0.000 1.067 45 V CA 1.825 64.147 62.300 0.036 0.000 1.081 45 V CB -1.188 30.681 31.823 0.078 0.000 0.686 45 V HN 0.562 nan 8.190 nan 0.000 0.468 46 D N 1.467 121.865 120.400 -0.003 0.000 2.117 46 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 46 D C 2.051 178.344 176.300 -0.011 0.000 0.982 46 D CA 1.801 55.792 54.000 -0.014 0.000 0.828 46 D CB -0.180 40.599 40.800 -0.034 0.000 0.967 46 D HN 0.527 nan 8.370 nan 0.000 0.464 47 A N -0.834 121.979 122.820 -0.013 0.000 2.016 47 A HA 0.019 4.339 4.320 -0.001 0.000 0.217 47 A C 0.901 178.479 177.584 -0.011 0.000 1.162 47 A CA 0.829 52.858 52.037 -0.013 0.000 0.662 47 A CB 0.124 19.113 19.000 -0.017 0.000 0.812 47 A HN 0.220 nan 8.150 nan 0.000 0.450 48 D N -0.944 119.451 120.400 -0.008 0.000 2.440 48 D HA 0.285 4.925 4.640 -0.001 0.000 0.252 48 D C -2.461 173.837 176.300 -0.004 0.000 1.180 48 D CA -1.718 52.277 54.000 -0.008 0.000 0.894 48 D CB 1.716 42.509 40.800 -0.012 0.000 1.111 48 D HN 0.036 nan 8.370 nan 0.000 0.544 49 P HA 0.073 nan 4.420 nan 0.000 0.249 49 P C 0.408 177.705 177.300 -0.005 0.000 1.241 49 P CA 0.190 63.289 63.100 -0.001 0.000 0.781 49 P CB 0.365 32.064 31.700 -0.001 0.000 1.088 50 N N -0.279 118.415 118.700 -0.010 0.000 2.275 50 N HA 0.108 4.847 4.740 -0.001 0.000 0.236 50 N C -0.882 174.613 175.510 -0.025 0.000 1.154 50 N CA -0.213 52.827 53.050 -0.016 0.000 0.866 50 N CB 0.202 38.679 38.487 -0.017 0.000 1.093 50 N HN -0.200 nan 8.380 nan 0.000 0.515 51 V N 1.091 120.993 119.914 -0.019 0.000 2.398 51 V HA 0.426 4.546 4.120 -0.001 0.000 0.286 51 V C 0.267 176.346 176.094 -0.025 0.000 1.026 51 V CA -0.889 61.396 62.300 -0.025 0.000 0.868 51 V CB 1.669 33.486 31.823 -0.010 0.000 0.982 51 V HN 0.104 nan 8.190 nan 0.000 0.443 52 R N 3.814 124.284 120.500 -0.049 0.000 2.368 52 R HA 0.668 5.008 4.340 -0.001 0.000 0.302 52 R C -1.316 174.958 176.300 -0.042 0.000 1.002 52 R CA -0.644 55.424 56.100 -0.053 0.000 0.929 52 R CB 1.246 31.495 30.300 -0.085 0.000 1.073 52 R HN 0.571 nan 8.270 nan 0.000 0.464 53 L N 5.223 126.420 121.223 -0.043 0.000 2.349 53 L HA 0.437 4.777 4.340 -0.001 0.000 0.278 53 L C -1.554 175.259 176.870 -0.097 0.000 0.996 53 L CA -0.523 54.299 54.840 -0.031 0.000 0.825 53 L CB 1.983 44.017 42.059 -0.043 0.000 1.243 53 L HN 0.387 nan 8.230 nan 0.000 0.412 54 V N 5.718 125.654 119.914 0.037 0.000 2.459 54 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 54 V C -0.859 175.379 176.094 0.240 0.000 1.029 54 V CA -0.547 61.791 62.300 0.063 0.000 0.874 54 V CB 1.460 33.358 31.823 0.125 0.000 0.985 54 V HN 0.495 nan 8.190 nan 0.000 0.438 55 Y N 4.390 124.716 120.300 0.044 0.000 2.330 55 Y HA 0.615 5.165 4.550 -0.001 0.000 0.336 55 Y C 0.454 176.329 175.900 -0.042 0.000 1.036 55 Y CA -1.452 56.716 58.100 0.112 0.000 1.125 55 Y CB 1.562 40.170 38.460 0.246 0.000 1.194 55 Y HN 0.423 nan 8.280 nan 0.000 0.469 56 R N 2.611 123.001 120.500 -0.185 0.000 2.288 56 R HA 0.229 4.569 4.340 -0.001 0.000 0.326 56 R C -0.359 175.586 176.300 -0.591 0.000 0.959 56 R CA -0.710 55.119 56.100 -0.451 0.000 0.834 56 R CB 0.841 30.371 30.300 -1.285 0.000 1.157 56 R HN 0.635 nan 8.270 nan 0.000 0.470 57 E N 2.146 122.235 120.200 -0.185 0.000 2.265 57 E HA -0.044 4.306 4.350 -0.001 0.000 0.272 57 E C -0.379 176.186 176.600 -0.059 0.000 1.067 57 E CA 0.251 56.409 56.400 -0.402 0.000 0.900 57 E CB 0.877 30.525 29.700 -0.086 0.000 1.017 57 E HN 0.390 nan 8.360 nan 0.000 0.431 58 W N 7.510 128.595 121.300 -0.359 0.000 2.319 58 W HA 0.261 4.920 4.660 -0.001 0.000 0.288 58 W C -2.546 173.931 176.519 -0.070 0.000 0.959 58 W CA -2.935 54.343 57.345 -0.112 0.000 1.784 58 W CB 0.816 30.295 29.460 0.032 0.000 1.848 58 W HN 0.236 nan 8.180 nan 0.000 0.408 59 P HA 0.108 nan 4.420 nan 0.000 0.276 59 P C 0.509 177.686 177.300 -0.206 0.000 1.264 59 P CA 0.476 63.528 63.100 -0.080 0.000 0.769 59 P CB 0.771 32.494 31.700 0.038 0.000 0.840 60 I N 0.006 120.387 120.570 -0.314 0.000 4.442 60 I HA 0.223 4.393 4.170 -0.001 0.000 0.331 60 I C 0.584 176.577 176.117 -0.207 0.000 1.364 60 I CA -0.028 61.054 61.300 -0.362 0.000 1.207 60 I CB 0.161 37.721 38.000 -0.734 0.000 1.298 60 I HN 0.038 nan 8.210 nan 0.000 0.463 61 L N 2.404 123.545 121.223 -0.137 0.000 2.872 61 L HA 0.690 5.029 4.340 -0.001 0.000 0.245 61 L C 0.806 177.654 176.870 -0.037 0.000 1.211 61 L CA 0.246 55.038 54.840 -0.081 0.000 1.013 61 L CB 0.044 42.064 42.059 -0.066 0.000 1.326 61 L HN 0.564 nan 8.230 nan 0.000 0.525 62 G N 0.085 108.869 108.800 -0.026 0.000 2.318 62 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.367 62 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.367 62 G C 0.089 175.007 174.900 0.029 0.000 1.260 62 G CA -0.401 44.699 45.100 -0.001 0.000 1.055 62 G HN 0.118 nan 8.290 nan 0.000 0.484 63 E N 0.058 120.280 120.200 0.037 0.000 2.107 63 E HA 0.004 4.353 4.350 -0.001 0.000 0.191 63 E C 2.563 179.225 176.600 0.105 0.000 0.982 63 E CA 1.052 57.494 56.400 0.069 0.000 0.809 63 E CB -0.237 29.497 29.700 0.057 0.000 0.756 63 E HN 0.663 nan 8.360 nan 0.000 0.459 64 G N 0.972 109.812 108.800 0.068 0.000 2.421 64 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 64 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 64 G C 1.725 176.704 174.900 0.133 0.000 1.171 64 G CA 0.813 45.956 45.100 0.072 0.000 0.775 64 G HN 0.148 nan 8.290 nan 0.000 0.543 65 S N 0.893 116.656 115.700 0.104 0.000 2.370 65 S HA -0.119 4.351 4.470 -0.001 0.000 0.226 65 S C 2.039 176.733 174.600 0.157 0.000 1.033 65 S CA 1.457 59.735 58.200 0.129 0.000 1.011 65 S CB -0.296 62.939 63.200 0.059 0.000 0.852 65 S HN 0.360 nan 8.310 nan 0.000 0.457 66 D N 0.681 121.159 120.400 0.129 0.000 2.092 66 D HA -0.089 4.551 4.640 -0.001 0.000 0.193 66 D C 1.578 177.971 176.300 0.155 0.000 0.994 66 D CA 0.873 54.947 54.000 0.124 0.000 0.828 66 D CB -0.479 40.383 40.800 0.103 0.000 0.963 66 D HN 0.375 nan 8.370 nan 0.000 0.450 67 F N 1.469 121.451 119.950 0.053 0.000 2.095 67 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 67 F C 2.282 178.111 175.800 0.048 0.000 1.104 67 F CA 1.860 59.890 58.000 0.049 0.000 1.232 67 F CB -0.127 38.894 39.000 0.035 0.000 0.987 67 F HN -0.051 nan 8.300 nan 0.000 0.475 68 A N 0.245 123.255 122.820 0.317 0.000 1.883 68 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 68 A C 2.365 180.005 177.584 0.095 0.000 1.186 68 A CA 1.966 54.075 52.037 0.120 0.000 0.624 68 A CB -1.601 17.446 19.000 0.078 0.000 0.822 68 A HN 0.515 nan 8.150 nan 0.000 0.444 69 A N -0.251 122.717 122.820 0.248 0.000 1.902 69 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 69 A C 2.257 179.919 177.584 0.130 0.000 1.181 69 A CA 1.569 53.763 52.037 0.262 0.000 0.623 69 A CB -0.483 18.630 19.000 0.188 0.000 0.818 69 A HN 0.567 nan 8.150 nan 0.000 0.443 70 R N -0.562 119.963 120.500 0.042 0.000 2.075 70 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 70 R C 2.488 178.773 176.300 -0.025 0.000 1.126 70 R CA 1.148 57.233 56.100 -0.025 0.000 0.963 70 R CB -0.476 29.758 30.300 -0.111 0.000 0.858 70 R HN 0.513 nan 8.270 nan 0.000 0.435 71 A N 1.502 124.293 122.820 -0.049 0.000 1.877 71 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 71 A C 2.416 180.179 177.584 0.298 0.000 1.186 71 A CA 1.644 53.738 52.037 0.095 0.000 0.620 71 A CB -0.659 18.453 19.000 0.187 0.000 0.822 71 A HN 0.381 nan 8.150 nan 0.000 0.443 72 A N -0.176 122.727 122.820 0.138 0.000 1.883 72 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 72 A C 2.187 180.019 177.584 0.413 0.000 1.186 72 A CA 1.614 53.756 52.037 0.175 0.000 0.624 72 A CB -0.711 18.325 19.000 0.061 0.000 0.822 72 A HN 0.474 nan 8.150 nan 0.000 0.444 73 L N -0.758 120.633 121.223 0.280 0.000 2.046 73 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 73 L C 3.055 180.004 176.870 0.132 0.000 1.077 73 L CA 1.051 55.983 54.840 0.153 0.000 0.747 73 L CB -0.531 41.514 42.059 -0.022 0.000 0.896 73 L HN 0.436 nan 8.230 nan 0.000 0.432 74 A N 0.021 122.910 122.820 0.116 0.000 2.019 74 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 74 A C 2.492 180.140 177.584 0.107 0.000 1.164 74 A CA 1.556 53.640 52.037 0.079 0.000 0.644 74 A CB -0.622 18.399 19.000 0.036 0.000 0.805 74 A HN 0.406 nan 8.150 nan 0.000 0.449 75 A N -0.091 122.847 122.820 0.196 0.000 2.070 75 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 75 A C 2.094 179.779 177.584 0.169 0.000 1.159 75 A CA 1.249 53.386 52.037 0.166 0.000 0.656 75 A CB -0.461 18.704 19.000 0.276 0.000 0.800 75 A HN 0.587 nan 8.150 nan 0.000 0.453 76 R N -0.519 120.103 120.500 0.203 0.000 2.139 76 R HA -0.154 4.186 4.340 -0.001 0.000 0.243 76 R C 1.800 178.140 176.300 0.067 0.000 1.145 76 R CA 1.390 57.567 56.100 0.129 0.000 0.976 76 R CB -0.220 30.107 30.300 0.044 0.000 0.866 76 R HN 0.498 nan 8.270 nan 0.000 0.449 77 Q N 0.350 120.180 119.800 0.051 0.000 2.437 77 Q HA -0.107 4.232 4.340 -0.001 0.000 0.210 77 Q C 1.006 177.018 176.000 0.021 0.000 0.972 77 Q CA 1.221 57.040 55.803 0.026 0.000 0.903 77 Q CB 0.233 28.981 28.738 0.017 0.000 0.967 77 Q HN 0.536 nan 8.270 nan 0.000 0.486 78 Q N -1.149 118.666 119.800 0.025 0.000 2.194 78 Q HA 0.275 4.614 4.340 -0.001 0.000 0.214 78 Q C 0.287 176.301 176.000 0.023 0.000 0.838 78 Q CA 0.205 56.014 55.803 0.009 0.000 0.972 78 Q CB 1.046 29.773 28.738 -0.019 0.000 1.131 78 Q HN 0.415 nan 8.270 nan 0.000 0.498 79 G N 2.080 110.908 108.800 0.047 0.000 2.176 79 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 79 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 79 G C 0.384 175.330 174.900 0.076 0.000 1.024 79 G CA 0.524 45.659 45.100 0.058 0.000 0.755 79 G HN 0.279 nan 8.290 nan 0.000 0.507 80 K N -1.136 119.320 120.400 0.093 0.000 2.592 80 K HA 0.278 4.598 4.320 -0.001 0.000 0.203 80 K C 1.261 177.957 176.600 0.159 0.000 1.070 80 K CA -0.526 55.817 56.287 0.092 0.000 1.062 80 K CB 0.327 32.836 32.500 0.015 0.000 0.814 80 K HN 0.288 nan 8.250 nan 0.000 0.502 81 Y N 2.325 122.687 120.300 0.103 0.000 2.081 81 Y HA -0.327 4.223 4.550 -0.001 0.000 0.280 81 Y C 2.246 178.216 175.900 0.117 0.000 1.163 81 Y CA 2.218 60.398 58.100 0.134 0.000 1.135 81 Y CB 0.163 38.666 38.460 0.071 0.000 0.970 81 Y HN 0.223 nan 8.280 nan 0.000 0.498 82 E N -0.228 120.021 120.200 0.083 0.000 2.051 82 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 82 E C 2.293 178.841 176.600 -0.087 0.000 0.991 82 E CA 1.229 57.575 56.400 -0.090 0.000 0.799 82 E CB -0.418 29.326 29.700 0.075 0.000 0.748 82 E HN 0.551 nan 8.360 nan 0.000 0.449 83 A N 0.581 123.471 122.820 0.116 0.000 1.902 83 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 83 A C 2.034 179.740 177.584 0.204 0.000 1.181 83 A CA 1.320 53.483 52.037 0.210 0.000 0.623 83 A CB -0.835 18.264 19.000 0.166 0.000 0.818 83 A HN 0.498 nan 8.150 nan 0.000 0.443 84 F N 0.306 120.209 119.950 -0.077 0.000 2.113 84 F HA -0.106 4.421 4.527 -0.001 0.000 0.297 84 F C 2.140 177.816 175.800 -0.207 0.000 1.103 84 F CA 1.650 59.571 58.000 -0.131 0.000 1.248 84 F CB -1.144 37.765 39.000 -0.151 0.000 0.999 84 F HN 0.558 nan 8.300 nan 0.000 0.475 85 H N -1.301 117.526 119.070 -0.405 0.000 2.289 85 H HA -0.265 4.291 4.556 -0.001 0.000 0.296 85 H C 2.290 177.494 175.328 -0.205 0.000 1.091 85 H CA 2.768 58.525 56.048 -0.485 0.000 1.274 85 H CB -0.955 28.370 29.762 -0.727 0.000 1.364 85 H HN 0.362 nan 8.280 nan 0.000 0.490 86 W N 0.337 121.630 121.300 -0.012 0.000 2.338 86 W HA -0.164 4.496 4.660 -0.001 0.000 0.304 86 W C 2.893 179.361 176.519 -0.084 0.000 1.212 86 W CA 0.592 57.916 57.345 -0.034 0.000 1.264 86 W CB -0.255 29.250 29.460 0.074 0.000 1.142 86 W HN 0.359 nan 8.180 nan 0.000 0.512 87 A N 0.292 123.210 122.820 0.164 0.000 1.898 87 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 87 A C 1.263 178.838 177.584 -0.015 0.000 1.181 87 A CA 0.666 52.764 52.037 0.101 0.000 0.620 87 A CB -0.964 18.131 19.000 0.157 0.000 0.819 87 A HN 0.106 nan 8.150 nan 0.000 0.442 93 G N 1.720 110.512 108.800 -0.014 0.000 2.508 93 G HA2 0.505 4.465 3.960 -0.001 0.000 0.278 93 G HA3 0.505 4.465 3.960 -0.001 0.000 0.278 93 G C -0.404 174.486 174.900 -0.016 0.000 1.389 93 G CA -0.388 44.702 45.100 -0.017 0.000 1.050 93 G HN 0.322 nan 8.290 nan 0.000 0.522 94 K N -0.170 120.219 120.400 -0.019 0.000 2.401 94 K HA 0.375 4.694 4.320 -0.001 0.000 0.278 94 K C 0.318 176.906 176.600 -0.019 0.000 1.018 94 K CA -0.084 56.193 56.287 -0.016 0.000 0.981 94 K CB 0.453 32.940 32.500 -0.021 0.000 0.933 94 K HN 0.397 nan 8.250 nan 0.000 0.477 95 A N 5.068 127.886 122.820 -0.003 0.000 2.666 95 A HA 0.108 4.428 4.320 -0.001 0.000 0.301 95 A C -0.702 176.877 177.584 -0.010 0.000 1.470 95 A CA -0.482 51.552 52.037 -0.005 0.000 1.159 95 A CB -0.790 18.231 19.000 0.035 0.000 1.116 95 A HN 0.880 nan 8.150 nan 0.000 0.548 96 N N 0.161 118.823 118.700 -0.065 0.000 2.966 96 N HA 0.212 4.952 4.740 -0.001 0.000 0.314 96 N C 0.628 175.944 175.510 -0.325 0.000 1.397 96 N CA -0.385 52.585 53.050 -0.133 0.000 0.776 96 N CB 0.410 38.829 38.487 -0.113 0.000 1.576 96 N HN 0.385 nan 8.380 nan 0.000 0.592 97 E N -0.371 119.480 120.200 -0.582 0.000 2.070 97 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 97 E C 0.777 177.050 176.600 -0.546 0.000 1.004 97 E CA 2.382 58.105 56.400 -1.128 0.000 0.805 97 E CB -0.335 28.783 29.700 -0.969 0.000 0.744 97 E HN 0.657 nan 8.360 nan 0.000 0.451 98 T N -0.329 114.050 114.554 -0.292 0.000 2.674 98 T HA -0.124 4.226 4.350 -0.001 0.000 0.265 98 T C 1.710 176.352 174.700 -0.096 0.000 1.039 98 T CA 1.376 63.386 62.100 -0.150 0.000 1.150 98 T CB -0.706 68.100 68.868 -0.103 0.000 0.864 98 T HN 0.454 nan 8.240 nan 0.000 0.427 99 G N 0.728 109.472 108.800 -0.092 0.000 2.402 99 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 99 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 99 G C 1.722 176.620 174.900 -0.003 0.000 1.162 99 G CA 0.717 45.791 45.100 -0.043 0.000 0.777 99 G HN 0.423 nan 8.290 nan 0.000 0.539 100 V N 0.954 120.866 119.914 -0.005 0.000 2.295 100 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 100 V C 2.903 179.138 176.094 0.235 0.000 1.049 100 V CA 1.439 63.815 62.300 0.126 0.000 1.024 100 V CB -0.405 31.561 31.823 0.238 0.000 0.648 100 V HN 0.336 nan 8.190 nan 0.000 0.447 101 L N -0.430 120.882 121.223 0.148 0.000 2.141 101 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 101 L C 2.709 179.620 176.870 0.069 0.000 1.094 101 L CA 1.596 56.515 54.840 0.132 0.000 0.763 101 L CB -0.598 41.518 42.059 0.094 0.000 0.908 101 L HN 0.288 nan 8.230 nan 0.000 0.437 102 R N 0.663 121.191 120.500 0.045 0.000 2.073 102 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 102 R C 2.295 178.625 176.300 0.050 0.000 1.134 102 R CA 1.487 57.605 56.100 0.030 0.000 0.952 102 R CB -0.060 30.248 30.300 0.013 0.000 0.850 102 R HN 0.192 nan 8.270 nan 0.000 0.433 103 I N 1.271 121.899 120.570 0.097 0.000 2.286 103 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 103 I C 2.569 178.773 176.117 0.145 0.000 1.115 103 I CA 1.441 62.831 61.300 0.151 0.000 1.392 103 I CB -1.509 36.607 38.000 0.193 0.000 1.065 103 I HN 0.307 nan 8.210 nan 0.000 0.418 104 A N 1.122 124.000 122.820 0.097 0.000 1.908 104 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 104 A C 2.472 179.931 177.584 -0.208 0.000 1.181 104 A CA 1.489 53.329 52.037 -0.328 0.000 0.627 104 A CB -0.577 18.228 19.000 -0.325 0.000 0.818 104 A HN 0.357 nan 8.150 nan 0.000 0.445 105 R N -0.372 120.079 120.500 -0.082 0.000 2.081 105 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 105 R C 2.083 178.358 176.300 -0.041 0.000 1.131 105 R CA 1.469 57.535 56.100 -0.056 0.000 0.960 105 R CB -0.409 29.877 30.300 -0.025 0.000 0.856 105 R HN 0.680 nan 8.270 nan 0.000 0.436 106 E N 0.545 120.735 120.200 -0.016 0.000 2.118 106 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 106 E C 1.826 178.425 176.600 -0.002 0.000 0.992 106 E CA 1.718 58.120 56.400 0.003 0.000 0.804 106 E CB -0.020 29.696 29.700 0.028 0.000 0.741 106 E HN 0.298 nan 8.360 nan 0.000 0.458 107 V N -2.675 117.225 119.914 -0.023 0.000 3.623 107 V HA 0.349 4.469 4.120 -0.001 0.000 0.271 107 V C 1.147 177.203 176.094 -0.062 0.000 1.248 107 V CA 0.557 62.843 62.300 -0.025 0.000 1.156 107 V CB -0.235 31.586 31.823 -0.003 0.000 0.870 107 V HN 0.297 nan 8.190 nan 0.000 0.453 108 G N 0.466 109.221 108.800 -0.075 0.000 2.137 108 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.237 108 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.237 108 G C -0.153 174.690 174.900 -0.095 0.000 1.002 108 G CA 0.281 45.342 45.100 -0.065 0.000 0.702 108 G HN 0.585 nan 8.290 nan 0.000 0.515 109 L N 0.817 121.943 121.223 -0.162 0.000 2.397 109 L HA 0.340 4.679 4.340 -0.001 0.000 0.271 109 L C 0.638 177.437 176.870 -0.118 0.000 1.148 109 L CA -0.621 54.111 54.840 -0.181 0.000 0.825 109 L CB 0.735 42.589 42.059 -0.342 0.000 1.117 109 L HN 0.178 nan 8.230 nan 0.000 0.456 110 D N 1.423 121.772 120.400 -0.085 0.000 2.344 110 D HA -0.009 4.631 4.640 -0.001 0.000 0.253 110 D C 1.131 177.399 176.300 -0.054 0.000 1.255 110 D CA -0.110 53.858 54.000 -0.054 0.000 0.894 110 D CB 1.314 42.092 40.800 -0.037 0.000 1.067 110 D HN 0.669 nan 8.370 nan 0.000 0.492 111 T N 0.864 115.393 114.554 -0.040 0.000 3.023 111 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 111 T C 1.432 176.134 174.700 0.005 0.000 1.093 111 T CA 0.692 62.780 62.100 -0.020 0.000 1.129 111 T CB 0.026 68.896 68.868 0.003 0.000 0.899 111 T HN 0.402 nan 8.240 nan 0.000 0.491 112 E N 1.140 121.341 120.200 0.001 0.000 2.028 112 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 112 E C 2.444 179.044 176.600 0.001 0.000 0.988 112 E CA 1.157 57.562 56.400 0.007 0.000 0.799 112 E CB -0.201 29.502 29.700 0.005 0.000 0.755 112 E HN 0.609 nan 8.360 nan 0.000 0.447 113 Q N 0.720 120.515 119.800 -0.008 0.000 2.061 113 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 113 Q C 2.360 178.352 176.000 -0.014 0.000 0.984 113 Q CA 1.169 56.965 55.803 -0.011 0.000 0.846 113 Q CB -0.119 28.610 28.738 -0.015 0.000 0.902 113 Q HN 0.199 nan 8.270 nan 0.000 0.421 114 L N 1.089 122.299 121.223 -0.022 0.000 2.013 114 L HA -0.275 4.065 4.340 -0.001 0.000 0.212 114 L C 2.286 179.143 176.870 -0.022 0.000 1.073 114 L CA 2.038 56.864 54.840 -0.024 0.000 0.753 114 L CB -0.394 41.640 42.059 -0.041 0.000 0.890 114 L HN 0.301 nan 8.230 nan 0.000 0.432 115 Q N -1.294 118.501 119.800 -0.010 0.000 2.167 115 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 115 Q C 2.308 178.295 176.000 -0.022 0.000 0.970 115 Q CA 1.237 57.029 55.803 -0.018 0.000 0.855 115 Q CB -0.075 28.684 28.738 0.036 0.000 0.911 115 Q HN 0.528 nan 8.270 nan 0.000 0.438 116 R N 0.641 121.135 120.500 -0.010 0.000 2.066 116 R HA -0.056 4.283 4.340 -0.001 0.000 0.232 116 R C 0.548 176.840 176.300 -0.014 0.000 1.131 116 R CA 0.758 56.854 56.100 -0.008 0.000 0.955 116 R CB -0.064 30.235 30.300 -0.003 0.000 0.851 116 R HN 0.265 nan 8.270 nan 0.000 0.432 120 A N 3.048 125.864 122.820 -0.006 0.000 2.477 120 A HA 0.356 4.676 4.320 -0.001 0.000 0.246 120 A C -1.119 176.469 177.584 0.006 0.000 1.078 120 A CA -0.699 51.338 52.037 0.001 0.000 0.770 120 A CB 0.202 19.203 19.000 0.002 0.000 1.011 120 A HN -0.162 nan 8.150 nan 0.000 0.494 121 P HA -0.203 nan 4.420 nan 0.000 0.220 121 P C 0.975 178.285 177.300 0.018 0.000 1.148 121 P CA 1.425 64.532 63.100 0.012 0.000 0.803 121 P CB 0.093 31.798 31.700 0.009 0.000 0.782 122 E N 0.263 120.473 120.200 0.017 0.000 2.204 122 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 122 E C 1.946 178.572 176.600 0.043 0.000 0.990 122 E CA 1.010 57.425 56.400 0.025 0.000 0.821 122 E CB -1.456 28.254 29.700 0.016 0.000 0.750 122 E HN 0.126 nan 8.360 nan 0.000 0.477 123 V N 1.932 121.865 119.914 0.032 0.000 2.307 123 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 123 V C 2.453 178.587 176.094 0.066 0.000 1.045 123 V CA 2.234 64.556 62.300 0.038 0.000 1.024 123 V CB -0.874 30.956 31.823 0.013 0.000 0.651 123 V HN 0.318 nan 8.190 nan 0.000 0.449 124 T N 0.544 115.126 114.554 0.047 0.000 2.746 124 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 124 T C 2.048 176.782 174.700 0.057 0.000 1.039 124 T CA 1.644 63.774 62.100 0.050 0.000 1.142 124 T CB -0.435 68.452 68.868 0.032 0.000 0.866 124 T HN 0.559 nan 8.240 nan 0.000 0.444 125 A N 0.882 123.731 122.820 0.049 0.000 1.902 125 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 125 A C 1.979 179.586 177.584 0.038 0.000 1.181 125 A CA 2.209 54.265 52.037 0.032 0.000 0.623 125 A CB -0.944 18.068 19.000 0.020 0.000 0.818 125 A HN 0.717 nan 8.150 nan 0.000 0.443 126 H N -0.273 118.785 119.070 -0.020 0.000 2.293 126 H HA -0.068 4.488 4.556 -0.001 0.000 0.300 126 H C 1.815 177.126 175.328 -0.027 0.000 1.082 126 H CA 2.154 58.181 56.048 -0.036 0.000 1.308 126 H CB -0.213 29.526 29.762 -0.039 0.000 1.375 126 H HN 0.413 nan 8.280 nan 0.000 0.495 127 I N 0.450 121.141 120.570 0.202 0.000 2.226 127 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 127 I C 2.765 178.927 176.117 0.075 0.000 1.100 127 I CA 1.021 62.420 61.300 0.166 0.000 1.374 127 I CB -0.480 37.618 38.000 0.164 0.000 1.057 127 I HN 0.472 nan 8.210 nan 0.000 0.413 128 A N 0.148 122.993 122.820 0.042 0.000 1.940 128 A HA -0.300 4.020 4.320 -0.001 0.000 0.219 128 A C 2.245 179.806 177.584 -0.037 0.000 1.176 128 A CA 2.086 54.135 52.037 0.019 0.000 0.631 128 A CB -0.606 18.401 19.000 0.012 0.000 0.814 128 A HN 0.443 nan 8.150 nan 0.000 0.446 129 Q N 0.513 120.255 119.800 -0.096 0.000 2.172 129 Q HA 0.018 4.358 4.340 -0.001 0.000 0.200 129 Q C 1.190 177.069 176.000 -0.201 0.000 0.964 129 Q CA 1.111 56.821 55.803 -0.154 0.000 0.855 129 Q CB -0.391 28.232 28.738 -0.191 0.000 0.918 129 Q HN 0.557 nan 8.270 nan 0.000 0.444 133 L N 0.695 121.810 121.223 -0.179 0.000 2.056 133 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 133 L C 3.005 179.646 176.870 -0.381 0.000 1.078 133 L CA 1.471 56.211 54.840 -0.167 0.000 0.749 133 L CB -0.423 41.654 42.059 0.030 0.000 0.901 133 L HN 0.539 nan 8.230 nan 0.000 0.433 134 A N -0.377 122.124 122.820 -0.532 0.000 1.908 134 A HA -0.312 4.007 4.320 -0.001 0.000 0.218 134 A C 2.256 179.475 177.584 -0.609 0.000 1.181 134 A CA 2.067 53.533 52.037 -0.952 0.000 0.627 134 A CB -0.617 17.360 19.000 -1.705 0.000 0.818 134 A HN 0.498 nan 8.150 nan 0.000 0.445 135 Q N -0.609 118.965 119.800 -0.377 0.000 2.084 135 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 135 Q C 2.077 177.924 176.000 -0.254 0.000 0.978 135 Q CA 2.068 57.738 55.803 -0.222 0.000 0.844 135 Q CB -0.126 28.539 28.738 -0.122 0.000 0.898 135 Q HN 0.477 nan 8.270 nan 0.000 0.426 136 K N 0.400 120.630 120.400 -0.283 0.000 2.063 136 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 136 K C 1.614 178.010 176.600 -0.340 0.000 1.048 136 K CA 1.447 57.579 56.287 -0.259 0.000 0.928 136 K CB -0.207 32.153 32.500 -0.233 0.000 0.713 136 K HN 0.333 nan 8.250 nan 0.000 0.442 137 L N -1.125 119.763 121.223 -0.558 0.000 2.558 137 L HA 0.212 4.552 4.340 -0.001 0.000 0.225 137 L C 1.008 177.471 176.870 -0.679 0.000 1.128 137 L CA 0.357 54.736 54.840 -0.769 0.000 0.868 137 L CB -0.071 41.129 42.059 -1.431 0.000 1.006 137 L HN 0.542 nan 8.230 nan 0.000 0.454 138 G N -0.228 108.300 108.800 -0.454 0.000 2.137 138 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.237 138 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.237 138 G C -0.022 174.875 174.900 -0.005 0.000 1.002 138 G CA -0.501 44.489 45.100 -0.183 0.000 0.702 138 G HN 0.089 nan 8.290 nan 0.000 0.515 139 F N 0.545 120.376 119.950 -0.198 0.000 2.467 139 F HA 0.427 4.954 4.527 -0.000 0.000 0.362 139 F C 1.187 177.030 175.800 0.072 0.000 1.090 139 F CA -1.167 56.747 58.000 -0.143 0.000 1.202 139 F CB 1.217 39.979 39.000 -0.396 0.000 1.113 139 F HN 0.102 nan 8.300 nan 0.000 0.541 140 N N 0.614 119.503 118.700 0.314 0.000 2.325 140 N HA 0.280 5.020 4.740 -0.001 0.000 0.182 140 N C 0.304 175.952 175.510 0.230 0.000 1.088 140 N CA 0.534 53.736 53.050 0.252 0.000 0.879 140 N CB 0.501 39.067 38.487 0.132 0.000 0.983 140 N HN 0.779 nan 8.380 nan 0.000 0.471 141 G N -1.911 107.042 108.800 0.255 0.000 2.428 141 G HA2 0.337 4.296 3.960 -0.001 0.000 0.304 141 G HA3 0.337 4.296 3.960 -0.001 0.000 0.304 141 G C -1.474 173.478 174.900 0.088 0.000 1.303 141 G CA -0.274 44.838 45.100 0.020 0.000 0.825 141 G HN 0.140 nan 8.290 nan 0.000 0.484 142 T N -0.425 114.113 114.554 -0.027 0.000 2.912 142 T HA 0.830 5.180 4.350 -0.001 0.000 0.288 142 T C -2.829 171.898 174.700 0.045 0.000 1.030 142 T CA -1.673 60.446 62.100 0.031 0.000 1.020 142 T CB 2.432 71.313 68.868 0.021 0.000 1.056 142 T HN 0.503 nan 8.240 nan 0.000 0.480 143 P HA 0.459 nan 4.420 nan 0.000 0.278 143 P C -0.885 176.279 177.300 -0.227 0.000 1.238 143 P CA -0.427 62.638 63.100 -0.060 0.000 0.794 143 P CB 0.960 32.661 31.700 0.003 0.000 0.955 144 S N 1.155 116.584 115.700 -0.452 0.000 2.548 144 S HA 0.715 5.184 4.470 -0.001 0.000 0.286 144 S C -0.910 173.261 174.600 -0.716 0.000 1.098 144 S CA -0.251 57.492 58.200 -0.762 0.000 0.930 144 S CB 0.766 62.975 63.200 -1.650 0.000 1.070 144 S HN 0.293 nan 8.310 nan 0.000 0.480 145 F N 0.664 120.472 119.950 -0.238 0.000 2.577 145 F HA 0.678 5.205 4.527 -0.001 0.000 0.318 145 F C -0.345 175.593 175.800 0.230 0.000 1.065 145 F CA -0.891 57.166 58.000 0.095 0.000 0.929 145 F CB 1.586 40.631 39.000 0.076 0.000 1.237 145 F HN 0.202 nan 8.300 nan 0.000 0.468 146 V N 2.478 122.723 119.914 0.551 0.000 2.555 146 V HA 0.595 4.714 4.120 -0.001 0.000 0.302 146 V C -0.890 175.433 176.094 0.380 0.000 1.038 146 V CA -0.834 61.748 62.300 0.470 0.000 0.887 146 V CB 1.927 34.057 31.823 0.512 0.000 0.991 146 V HN 0.502 nan 8.190 nan 0.000 0.434 147 V N 4.213 124.291 119.914 0.274 0.000 2.340 147 V HA 0.476 4.596 4.120 -0.001 0.000 0.277 147 V C 0.420 176.608 176.094 0.155 0.000 1.017 147 V CA -0.307 62.093 62.300 0.166 0.000 0.820 147 V CB 0.547 32.423 31.823 0.088 0.000 1.028 147 V HN 0.975 nan 8.190 nan 0.000 0.436 148 E N 2.587 122.870 120.200 0.138 0.000 3.287 148 E HA -0.296 4.054 4.350 -0.001 0.000 0.405 148 E C 0.826 177.636 176.600 0.351 0.000 1.541 148 E CA 2.088 58.599 56.400 0.186 0.000 1.405 148 E CB -0.606 29.131 29.700 0.060 0.000 1.576 148 E HN 0.779 nan 8.360 nan 0.000 0.474 149 D N 1.172 121.695 120.400 0.205 0.000 2.355 149 D HA 0.215 4.854 4.640 -0.001 0.000 0.218 149 D C 0.431 176.807 176.300 0.126 0.000 1.004 149 D CA 0.922 55.016 54.000 0.156 0.000 0.880 149 D CB -0.027 40.833 40.800 0.101 0.000 0.911 149 D HN 0.335 nan 8.370 nan 0.000 0.528 150 A N 0.659 123.561 122.820 0.137 0.000 2.310 150 A HA 0.562 4.881 4.320 -0.001 0.000 0.299 150 A C -0.157 177.527 177.584 0.167 0.000 1.147 150 A CA -0.435 51.674 52.037 0.120 0.000 0.818 150 A CB 0.651 19.707 19.000 0.093 0.000 1.096 150 A HN 0.103 nan 8.150 nan 0.000 0.495 151 L N 2.405 123.723 121.223 0.159 0.000 2.282 151 L HA 0.488 4.827 4.340 -0.001 0.000 0.288 151 L C -0.826 176.168 176.870 0.207 0.000 1.033 151 L CA -0.689 54.296 54.840 0.242 0.000 0.807 151 L CB 1.733 43.930 42.059 0.230 0.000 1.209 151 L HN 0.403 nan 8.230 nan 0.000 0.423 152 V N 4.333 124.380 119.914 0.222 0.000 2.313 152 V HA 0.214 4.333 4.120 -0.001 0.000 0.262 152 V C -2.083 174.062 176.094 0.084 0.000 1.011 152 V CA -0.961 61.423 62.300 0.140 0.000 0.858 152 V CB 1.125 33.018 31.823 0.117 0.000 1.104 152 V HN 0.617 nan 8.190 nan 0.000 0.456 153 P HA 0.403 nan 4.420 nan 0.000 0.231 153 P C 0.275 177.520 177.300 -0.092 0.000 1.811 153 P CA 0.586 63.569 63.100 -0.196 0.000 1.051 153 P CB 0.927 32.633 31.700 0.010 0.000 1.951 154 G N 1.342 110.132 108.800 -0.017 0.000 2.349 154 G HA2 0.245 4.205 3.960 -0.001 0.000 0.294 154 G HA3 0.245 4.205 3.960 -0.001 0.000 0.294 154 G C -1.826 173.169 174.900 0.158 0.000 1.380 154 G CA -0.854 44.258 45.100 0.020 0.000 0.811 154 G HN 0.159 nan 8.290 nan 0.000 0.519 155 F N 1.202 121.114 119.950 -0.063 0.000 2.529 155 F HA 0.521 5.047 4.527 -0.001 0.000 0.365 155 F C 0.522 176.342 175.800 0.033 0.000 1.102 155 F CA 0.175 58.193 58.000 0.030 0.000 1.271 155 F CB 0.917 39.791 39.000 -0.211 0.000 1.120 155 F HN 0.573 nan 8.300 nan 0.000 0.579 156 V N 3.078 122.399 119.914 -0.989 0.000 2.971 156 V HA 0.520 4.639 4.120 -0.001 0.000 0.309 156 V C -0.728 174.733 176.094 -1.056 0.000 1.130 156 V CA -1.183 60.609 62.300 -0.846 0.000 0.964 156 V CB 1.562 33.082 31.823 -0.505 0.000 1.029 156 V HN 0.713 nan 8.190 nan 0.000 0.427 157 E N 1.529 121.385 120.200 -0.573 0.000 2.345 157 E HA 0.154 4.504 4.350 -0.001 0.000 0.259 157 E C 0.778 177.243 176.600 -0.226 0.000 1.117 157 E CA -0.320 55.906 56.400 -0.291 0.000 0.913 157 E CB 1.514 31.180 29.700 -0.056 0.000 1.057 157 E HN 0.880 nan 8.360 nan 0.000 0.432 158 Q N 1.329 121.051 119.800 -0.129 0.000 2.096 158 Q HA -0.241 4.098 4.340 -0.001 0.000 0.208 158 Q C 1.849 177.790 176.000 -0.098 0.000 0.993 158 Q CA 2.660 58.400 55.803 -0.105 0.000 0.862 158 Q CB -0.070 28.637 28.738 -0.051 0.000 0.915 158 Q HN 0.605 nan 8.270 nan 0.000 0.416 159 S N -0.370 115.287 115.700 -0.073 0.000 2.400 159 S HA -0.222 4.247 4.470 -0.001 0.000 0.232 159 S C 1.783 176.337 174.600 -0.077 0.000 1.025 159 S CA 1.440 59.604 58.200 -0.059 0.000 0.993 159 S CB -0.302 62.877 63.200 -0.036 0.000 0.808 159 S HN 0.504 nan 8.310 nan 0.000 0.478 160 Q N 0.688 120.422 119.800 -0.110 0.000 2.137 160 Q HA 0.185 4.525 4.340 -0.001 0.000 0.198 160 Q C 2.295 178.206 176.000 -0.148 0.000 0.960 160 Q CA 1.102 56.832 55.803 -0.122 0.000 0.847 160 Q CB -0.378 28.271 28.738 -0.149 0.000 0.915 160 Q HN 0.521 nan 8.270 nan 0.000 0.448 161 L N 0.445 121.546 121.223 -0.203 0.000 2.017 161 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 161 L C 2.598 179.397 176.870 -0.119 0.000 1.073 161 L CA 1.248 55.962 54.840 -0.210 0.000 0.745 161 L CB -0.302 41.600 42.059 -0.262 0.000 0.894 161 L HN 0.242 nan 8.230 nan 0.000 0.432 162 Q N 0.216 119.960 119.800 -0.093 0.000 2.084 162 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 162 Q C 1.725 177.695 176.000 -0.049 0.000 0.978 162 Q CA 1.843 57.610 55.803 -0.060 0.000 0.844 162 Q CB -0.110 28.599 28.738 -0.048 0.000 0.898 162 Q HN 0.388 nan 8.270 nan 0.000 0.426 163 D N -0.223 120.146 120.400 -0.052 0.000 2.104 163 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 163 D C 1.646 177.926 176.300 -0.033 0.000 0.994 163 D CA 1.642 55.619 54.000 -0.038 0.000 0.830 163 D CB -0.510 40.268 40.800 -0.037 0.000 0.959 163 D HN 0.411 nan 8.370 nan 0.000 0.452 164 A N 0.562 123.356 122.820 -0.044 0.000 1.902 164 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 164 A C 2.551 180.124 177.584 -0.019 0.000 1.181 164 A CA 1.302 53.322 52.037 -0.029 0.000 0.623 164 A CB -0.769 18.208 19.000 -0.039 0.000 0.818 164 A HN 0.153 nan 8.150 nan 0.000 0.443 165 V N 0.670 120.566 119.914 -0.031 0.000 2.295 165 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 165 V C 2.188 178.270 176.094 -0.020 0.000 1.049 165 V CA 2.345 64.630 62.300 -0.025 0.000 1.024 165 V CB -0.828 30.976 31.823 -0.032 0.000 0.648 165 V HN 0.507 nan 8.190 nan 0.000 0.447 166 D N -0.145 120.243 120.400 -0.020 0.000 2.117 166 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 166 D C 2.390 178.685 176.300 -0.009 0.000 0.987 166 D CA 1.167 55.157 54.000 -0.015 0.000 0.829 166 D CB -0.284 40.506 40.800 -0.016 0.000 0.961 166 D HN 0.420 nan 8.370 nan 0.000 0.460 167 R N 0.737 121.233 120.500 -0.008 0.000 2.081 167 R HA -0.019 4.320 4.340 -0.001 0.000 0.235 167 R C 2.333 178.635 176.300 0.004 0.000 1.131 167 R CA 1.224 57.323 56.100 -0.001 0.000 0.960 167 R CB -0.385 29.916 30.300 0.001 0.000 0.856 167 R HN 0.111 nan 8.270 nan 0.000 0.436 168 A N 1.627 124.449 122.820 0.004 0.000 1.908 168 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 168 A C 2.156 179.741 177.584 0.003 0.000 1.181 168 A CA 1.326 53.368 52.037 0.009 0.000 0.627 168 A CB -0.400 18.604 19.000 0.006 0.000 0.818 168 A HN 0.238 nan 8.150 nan 0.000 0.445 169 R N -0.806 119.691 120.500 -0.005 0.000 2.092 169 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 169 R C 2.159 178.458 176.300 -0.002 0.000 1.119 169 R CA 1.549 57.646 56.100 -0.006 0.000 0.970 169 R CB -0.249 30.044 30.300 -0.010 0.000 0.864 169 R HN 0.354 nan 8.270 nan 0.000 0.440 170 K N 0.567 120.967 120.400 -0.001 0.000 2.097 170 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 170 K C 1.862 178.465 176.600 0.004 0.000 1.049 170 K CA 1.494 57.781 56.287 0.001 0.000 0.933 170 K CB -0.101 32.400 32.500 0.001 0.000 0.717 170 K HN 0.170 nan 8.250 nan 0.000 0.442 171 A N 0.334 123.159 122.820 0.007 0.000 2.072 171 A HA 0.285 4.604 4.320 -0.001 0.000 0.216 171 A C 1.223 178.815 177.584 0.013 0.000 1.156 171 A CA 0.713 52.757 52.037 0.012 0.000 0.701 171 A CB -0.435 18.575 19.000 0.017 0.000 0.816 171 A HN 0.305 nan 8.150 nan 0.000 0.458 172 A N 0.000 122.827 122.820 0.011 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 172 A CA 0.000 52.044 52.037 0.012 0.000 0.836 172 A CB 0.000 19.004 19.000 0.007 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486