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 1rcu_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKVVVVGYSG PVNKSPVSEL RDICLELGRT LAKKGYLVFN GGRDGVXELV DATA SEQUENCE SQGVREAGGT VVGILPDEEA GNPYLSVAVK TGLDFQXRSF VLLRNADVVV DATA SEQUENCE SIGGEIGTAI EILGAYALGK PVILLRGTGG WTDRISQVLI DGKYLDNRRI DATA SEQUENCE VEIHQAWTVE EAVQIIEQI 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 0.000 176.727 176.600 0.211 0.000 0.988 2 K CA 0.000 56.420 56.287 0.222 0.000 0.838 2 K CB 0.000 32.692 32.500 0.320 0.000 1.064 3 K N 2.414 122.884 120.400 0.117 0.000 2.263 3 K HA 0.351 4.665 4.320 -0.010 0.000 0.272 3 K C -1.000 175.630 176.600 0.051 0.000 1.033 3 K CA -0.683 55.691 56.287 0.145 0.000 0.884 3 K CB 1.972 34.521 32.500 0.082 0.000 1.107 3 K HN 0.267 nan 8.250 nan 0.000 0.460 4 V N 4.610 124.570 119.914 0.078 0.000 2.417 4 V HA 0.359 4.473 4.120 -0.010 0.000 0.291 4 V C -0.772 175.367 176.094 0.075 0.000 1.024 4 V CA -0.671 61.621 62.300 -0.014 0.000 0.861 4 V CB 1.645 33.379 31.823 -0.149 0.000 0.985 4 V HN 0.437 nan 8.190 nan 0.000 0.436 5 V N 7.449 127.378 119.914 0.024 0.000 2.439 5 V HA 0.534 4.648 4.120 -0.010 0.000 0.282 5 V C -0.051 176.050 176.094 0.012 0.000 1.039 5 V CA -0.131 62.200 62.300 0.052 0.000 0.913 5 V CB 1.846 33.664 31.823 -0.008 0.000 0.983 5 V HN 0.924 nan 8.190 nan 0.000 0.460 6 V N 4.447 124.377 119.914 0.027 0.000 2.555 6 V HA 0.954 5.068 4.120 -0.010 0.000 0.302 6 V C -0.474 175.620 176.094 0.000 0.000 1.038 6 V CA -0.688 61.611 62.300 -0.000 0.000 0.887 6 V CB 1.582 33.406 31.823 0.002 0.000 0.991 6 V HN 0.750 nan 8.190 nan 0.000 0.434 7 V N 0.882 120.783 119.914 -0.023 0.000 3.007 7 V HA 1.142 5.256 4.120 -0.010 0.000 0.311 7 V C 0.209 176.276 176.094 -0.045 0.000 1.120 7 V CA 0.230 62.514 62.300 -0.027 0.000 0.980 7 V CB 1.097 32.890 31.823 -0.050 0.000 1.033 7 V HN 1.842 nan 8.190 nan 0.000 0.429 8 G N 0.113 108.891 108.800 -0.037 0.000 2.325 8 G HA2 0.434 4.388 3.960 -0.010 0.000 0.295 8 G HA3 0.434 4.388 3.960 -0.010 0.000 0.295 8 G C -1.636 173.261 174.900 -0.004 0.000 1.274 8 G CA -0.873 44.181 45.100 -0.078 0.000 0.857 8 G HN 0.809 nan 8.290 nan 0.000 0.499 9 Y N 1.166 121.481 120.300 0.024 0.000 2.993 9 Y HA 0.308 4.856 4.550 -0.005 0.000 0.340 9 Y C 1.608 177.521 175.900 0.021 0.000 1.273 9 Y CA 0.793 58.907 58.100 0.022 0.000 1.545 9 Y CB 0.414 38.885 38.460 0.019 0.000 1.275 9 Y HN 0.692 nan 8.280 nan 0.000 0.617 10 S N 0.629 116.459 115.700 0.217 0.000 2.726 10 S HA 0.954 5.419 4.470 -0.010 0.000 0.308 10 S C 0.080 174.727 174.600 0.078 0.000 1.115 10 S CA -0.240 58.031 58.200 0.119 0.000 0.965 10 S CB 2.029 65.275 63.200 0.077 0.000 1.145 10 S HN 1.583 nan 8.310 nan 0.000 0.532 11 G N 0.192 109.022 108.800 0.050 0.000 2.462 11 G HA2 0.120 4.074 3.960 -0.010 0.000 0.685 11 G HA3 0.120 4.074 3.960 -0.010 0.000 0.685 11 G C -3.404 171.505 174.900 0.014 0.000 1.295 11 G CA -0.635 44.475 45.100 0.017 0.000 0.941 11 G HN 0.762 nan 8.290 nan 0.000 0.554 12 P HA 0.121 nan 4.420 nan 0.000 0.258 12 P C 0.859 178.159 177.300 -0.000 0.000 1.172 12 P CA 0.281 63.381 63.100 0.001 0.000 0.762 12 P CB 1.146 32.840 31.700 -0.011 0.000 0.764 13 V N 2.916 122.841 119.914 0.019 0.000 3.573 13 V HA -0.125 3.989 4.120 -0.010 0.000 0.270 13 V C 1.284 177.386 176.094 0.013 0.000 1.221 13 V CA 1.353 63.667 62.300 0.024 0.000 1.163 13 V CB -1.176 30.676 31.823 0.049 0.000 0.847 13 V HN 0.576 nan 8.190 nan 0.000 0.468 14 N N -1.031 117.671 118.700 0.005 0.000 2.184 14 N HA 0.170 4.904 4.740 -0.010 0.000 0.206 14 N C 0.186 175.689 175.510 -0.013 0.000 1.151 14 N CA -0.131 52.920 53.050 0.001 0.000 0.878 14 N CB 0.455 38.946 38.487 0.007 0.000 1.014 14 N HN 0.324 nan 8.380 nan 0.000 0.512 15 K N -0.277 120.108 120.400 -0.026 0.000 2.352 15 K HA 0.514 4.828 4.320 -0.010 0.000 0.240 15 K C -0.481 176.077 176.600 -0.070 0.000 1.017 15 K CA -0.892 55.371 56.287 -0.041 0.000 0.851 15 K CB 1.562 34.039 32.500 -0.039 0.000 1.261 15 K HN -0.149 nan 8.250 nan 0.000 0.451 16 S N 2.570 118.225 115.700 -0.075 0.000 2.563 16 S HA 0.029 4.493 4.470 -0.010 0.000 0.284 16 S C -1.492 172.998 174.600 -0.183 0.000 1.331 16 S CA -0.679 57.456 58.200 -0.109 0.000 1.047 16 S CB 0.335 63.486 63.200 -0.082 0.000 0.859 16 S HN 0.535 nan 8.310 nan 0.000 0.514 17 P HA 0.136 nan 4.420 nan 0.000 0.267 17 P C 1.045 178.185 177.300 -0.266 0.000 1.289 17 P CA 0.109 63.021 63.100 -0.313 0.000 0.866 17 P CB 0.194 31.621 31.700 -0.455 0.000 1.309 18 V N 1.006 120.762 119.914 -0.263 0.000 2.788 18 V HA -0.133 3.981 4.120 -0.010 0.000 0.251 18 V C 2.429 178.516 176.094 -0.012 0.000 1.068 18 V CA 2.324 64.580 62.300 -0.073 0.000 1.090 18 V CB -0.965 30.838 31.823 -0.033 0.000 0.710 18 V HN 0.209 nan 8.190 nan 0.000 0.467 19 S N 0.510 116.190 115.700 -0.032 0.000 2.383 19 S HA -0.263 4.201 4.470 -0.010 0.000 0.229 19 S C 1.690 176.291 174.600 0.002 0.000 1.030 19 S CA 1.761 59.955 58.200 -0.011 0.000 1.002 19 S CB -0.706 62.483 63.200 -0.017 0.000 0.829 19 S HN 0.707 nan 8.310 nan 0.000 0.467 20 E N 1.256 121.457 120.200 0.001 0.000 2.204 20 E HA 0.073 4.417 4.350 -0.010 0.000 0.195 20 E C 1.479 178.097 176.600 0.031 0.000 0.990 20 E CA 0.501 56.910 56.400 0.015 0.000 0.821 20 E CB -0.296 29.414 29.700 0.016 0.000 0.750 20 E HN 0.362 nan 8.360 nan 0.000 0.477 21 L N 0.518 121.768 121.223 0.045 0.000 2.599 21 L HA 0.134 4.468 4.340 -0.010 0.000 0.230 21 L C 1.972 178.863 176.870 0.036 0.000 1.141 21 L CA 0.704 55.577 54.840 0.055 0.000 0.877 21 L CB -1.007 41.107 42.059 0.092 0.000 1.009 21 L HN 0.138 nan 8.230 nan 0.000 0.447 22 R N 0.768 121.282 120.500 0.024 0.000 2.165 22 R HA -0.233 4.101 4.340 -0.010 0.000 0.254 22 R C 1.441 177.744 176.300 0.005 0.000 1.153 22 R CA 2.334 58.441 56.100 0.011 0.000 0.971 22 R CB 0.065 30.369 30.300 0.007 0.000 0.878 22 R HN 0.366 nan 8.270 nan 0.000 0.449 23 D N 0.612 121.018 120.400 0.010 0.000 2.162 23 D HA -0.094 4.540 4.640 -0.010 0.000 0.205 23 D C 2.035 178.341 176.300 0.009 0.000 0.964 23 D CA 1.298 55.302 54.000 0.007 0.000 0.847 23 D CB -0.130 40.677 40.800 0.012 0.000 0.988 23 D HN 0.373 nan 8.370 nan 0.000 0.480 24 I N 0.403 120.983 120.570 0.017 0.000 2.394 24 I HA -0.161 4.003 4.170 -0.010 0.000 0.251 24 I C 2.400 178.522 176.117 0.008 0.000 1.136 24 I CA 0.628 61.938 61.300 0.017 0.000 1.425 24 I CB -1.789 36.225 38.000 0.024 0.000 1.079 24 I HN 0.015 nan 8.210 nan 0.000 0.425 25 C N 1.468 120.773 119.300 0.008 0.000 2.489 25 C HA -0.017 4.438 4.460 -0.010 0.000 0.279 25 C C 3.058 178.038 174.990 -0.017 0.000 1.266 25 C CA 0.348 59.365 59.018 -0.000 0.000 1.707 25 C CB -1.090 26.655 27.740 0.007 0.000 2.059 25 C HN 0.488 nan 8.230 nan 0.000 0.481 26 L N 0.663 121.870 121.223 -0.026 0.000 2.079 26 L HA -0.193 4.141 4.340 -0.010 0.000 0.210 26 L C 2.694 179.546 176.870 -0.029 0.000 1.081 26 L CA 1.723 56.535 54.840 -0.045 0.000 0.752 26 L CB -0.688 41.342 42.059 -0.048 0.000 0.896 26 L HN 0.485 nan 8.230 nan 0.000 0.433 27 E N 0.207 120.400 120.200 -0.012 0.000 2.072 27 E HA -0.241 4.103 4.350 -0.010 0.000 0.190 27 E C 2.204 178.806 176.600 0.003 0.000 0.982 27 E CA 0.878 57.277 56.400 -0.002 0.000 0.803 27 E CB 0.043 29.747 29.700 0.006 0.000 0.755 27 E HN 0.301 nan 8.360 nan 0.000 0.453 28 L N 0.601 121.825 121.223 0.002 0.000 2.046 28 L HA -0.036 4.299 4.340 -0.010 0.000 0.208 28 L C 2.146 179.021 176.870 0.009 0.000 1.077 28 L CA 2.394 57.238 54.840 0.005 0.000 0.747 28 L CB -0.962 41.095 42.059 -0.003 0.000 0.896 28 L HN 0.161 nan 8.230 nan 0.000 0.432 29 G N -0.463 108.334 108.800 -0.005 0.000 2.480 29 G HA2 -0.300 3.655 3.960 -0.010 0.000 0.216 29 G HA3 -0.300 3.655 3.960 -0.010 0.000 0.216 29 G C 1.710 176.611 174.900 0.002 0.000 1.200 29 G CA 0.984 46.079 45.100 -0.008 0.000 0.782 29 G HN 0.443 nan 8.290 nan 0.000 0.554 30 R N -0.240 120.257 120.500 -0.006 0.000 2.096 30 R HA -0.037 4.297 4.340 -0.010 0.000 0.235 30 R C 2.844 179.155 176.300 0.018 0.000 1.127 30 R CA 1.701 57.801 56.100 0.000 0.000 0.968 30 R CB -0.749 29.547 30.300 -0.007 0.000 0.861 30 R HN 0.320 nan 8.270 nan 0.000 0.440 31 T N 1.686 116.257 114.554 0.028 0.000 2.737 31 T HA -0.075 4.269 4.350 -0.010 0.000 0.265 31 T C 1.939 176.693 174.700 0.090 0.000 1.038 31 T CA 0.959 63.088 62.100 0.048 0.000 1.144 31 T CB -0.203 68.694 68.868 0.048 0.000 0.866 31 T HN 0.104 nan 8.240 nan 0.000 0.434 32 L N 0.749 122.037 121.223 0.107 0.000 2.013 32 L HA -0.203 4.132 4.340 -0.010 0.000 0.212 32 L C 3.033 180.014 176.870 0.185 0.000 1.073 32 L CA 1.493 56.453 54.840 0.201 0.000 0.753 32 L CB -0.673 41.457 42.059 0.118 0.000 0.890 32 L HN 0.282 nan 8.230 nan 0.000 0.432 33 A N -0.022 122.850 122.820 0.085 0.000 1.873 33 A HA -0.219 4.095 4.320 -0.010 0.000 0.215 33 A C 2.274 179.863 177.584 0.008 0.000 1.186 33 A CA 1.718 53.780 52.037 0.041 0.000 0.616 33 A CB -0.374 18.636 19.000 0.018 0.000 0.823 33 A HN 0.323 nan 8.150 nan 0.000 0.442 34 K N -0.228 120.176 120.400 0.007 0.000 2.209 34 K HA -0.084 4.231 4.320 -0.010 0.000 0.204 34 K C 1.460 178.029 176.600 -0.051 0.000 1.048 34 K CA 1.162 57.439 56.287 -0.016 0.000 0.940 34 K CB -0.033 32.465 32.500 -0.004 0.000 0.729 34 K HN 0.211 nan 8.250 nan 0.000 0.451 35 K N -0.438 119.924 120.400 -0.063 0.000 2.525 35 K HA 0.020 4.334 4.320 -0.010 0.000 0.192 35 K C 1.120 177.483 176.600 -0.395 0.000 1.029 35 K CA 0.881 57.046 56.287 -0.204 0.000 1.029 35 K CB 0.644 33.044 32.500 -0.168 0.000 0.814 35 K HN 0.425 nan 8.250 nan 0.000 0.503 36 G N 0.960 109.619 108.800 -0.234 0.000 2.176 36 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.253 36 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.253 36 G C -0.201 174.603 174.900 -0.159 0.000 0.979 36 G CA -0.126 44.854 45.100 -0.200 0.000 0.641 36 G HN 0.208 nan 8.290 nan 0.000 0.530 37 Y N -0.433 119.873 120.300 0.010 0.000 2.411 37 Y HA 0.532 5.079 4.550 -0.007 0.000 0.333 37 Y C 0.787 176.700 175.900 0.022 0.000 1.186 37 Y CA -0.764 57.349 58.100 0.022 0.000 1.381 37 Y CB 0.829 39.303 38.460 0.023 0.000 1.273 37 Y HN 0.259 nan 8.280 nan 0.000 0.546 38 L N 3.789 125.149 121.223 0.228 0.000 2.305 38 L HA 0.554 4.888 4.340 -0.010 0.000 0.281 38 L C -0.901 176.055 176.870 0.142 0.000 1.085 38 L CA -0.286 54.630 54.840 0.127 0.000 0.813 38 L CB 0.554 42.706 42.059 0.155 0.000 1.157 38 L HN 0.397 nan 8.230 nan 0.000 0.436 39 V N 5.839 125.755 119.914 0.003 0.000 2.513 39 V HA 0.509 4.623 4.120 -0.010 0.000 0.299 39 V C -0.504 175.520 176.094 -0.118 0.000 1.035 39 V CA -0.349 61.971 62.300 0.033 0.000 0.889 39 V CB 1.410 33.245 31.823 0.019 0.000 0.988 39 V HN 0.577 nan 8.190 nan 0.000 0.440 40 F N 3.466 123.419 119.950 0.004 0.000 2.546 40 F HA 0.720 5.241 4.527 -0.010 0.000 0.320 40 F C 0.170 175.968 175.800 -0.004 0.000 1.076 40 F CA -0.597 57.404 58.000 0.002 0.000 0.928 40 F CB 2.192 41.190 39.000 -0.004 0.000 1.189 40 F HN 0.730 nan 8.300 nan 0.000 0.465 41 N N -1.214 117.591 118.700 0.174 0.000 2.927 41 N HA 0.382 5.116 4.740 -0.010 0.000 0.248 41 N C 0.172 175.735 175.510 0.089 0.000 1.443 41 N CA -0.795 52.317 53.050 0.103 0.000 0.870 41 N CB 0.751 39.278 38.487 0.066 0.000 1.444 41 N HN 0.557 nan 8.380 nan 0.000 0.519 42 G N -1.407 107.433 108.800 0.068 0.000 2.740 42 G HA2 0.245 4.199 3.960 -0.010 0.000 0.208 42 G HA3 0.245 4.199 3.960 -0.010 0.000 0.208 42 G C 1.118 176.061 174.900 0.071 0.000 1.148 42 G CA 0.347 45.488 45.100 0.069 0.000 0.795 42 G HN 1.506 nan 8.290 nan 0.000 0.526 43 G N -0.365 108.475 108.800 0.066 0.000 2.230 43 G HA2 -0.366 3.588 3.960 -0.010 0.000 0.270 43 G HA3 -0.366 3.588 3.960 -0.010 0.000 0.270 43 G C 1.260 176.201 174.900 0.069 0.000 0.987 43 G CA 1.084 46.219 45.100 0.059 0.000 0.664 43 G HN 0.554 nan 8.290 nan 0.000 0.539 44 R N 0.730 121.284 120.500 0.089 0.000 2.221 44 R HA 0.396 4.730 4.340 -0.010 0.000 0.157 44 R C 1.075 177.433 176.300 0.097 0.000 0.876 44 R CA 0.540 56.702 56.100 0.103 0.000 1.500 44 R CB -0.425 29.964 30.300 0.149 0.000 1.353 44 R HN 0.491 nan 8.270 nan 0.000 0.598 45 D N -1.702 118.757 120.400 0.099 0.000 2.570 45 D HA 0.387 5.021 4.640 -0.010 0.000 0.266 45 D C 0.901 177.256 176.300 0.091 0.000 1.182 45 D CA 0.016 54.071 54.000 0.091 0.000 1.088 45 D CB -0.486 40.361 40.800 0.078 0.000 1.186 45 D HN 0.573 nan 8.370 nan 0.000 0.618 46 G N -1.038 107.811 108.800 0.082 0.000 2.528 46 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.262 46 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.262 46 G C 0.219 175.175 174.900 0.095 0.000 1.200 46 G CA 0.422 45.576 45.100 0.090 0.000 0.951 46 G HN 0.794 nan 8.290 nan 0.000 0.566 50 L N 1.444 122.657 121.223 -0.016 0.000 2.093 50 L HA -0.050 4.284 4.340 -0.010 0.000 0.208 50 L C 2.344 179.152 176.870 -0.103 0.000 1.085 50 L CA 1.107 55.896 54.840 -0.085 0.000 0.755 50 L CB -0.191 41.847 42.059 -0.035 0.000 0.904 50 L HN 0.087 nan 8.230 nan 0.000 0.435 51 V N -1.163 118.723 119.914 -0.047 0.000 2.515 51 V HA -0.227 3.887 4.120 -0.010 0.000 0.250 51 V C 2.530 178.590 176.094 -0.056 0.000 1.058 51 V CA 1.736 64.013 62.300 -0.039 0.000 1.064 51 V CB -0.153 31.665 31.823 -0.008 0.000 0.675 51 V HN 0.355 nan 8.190 nan 0.000 0.461 52 S N -0.672 114.998 115.700 -0.049 0.000 2.345 52 S HA -0.278 4.187 4.470 -0.010 0.000 0.220 52 S C 2.011 176.530 174.600 -0.136 0.000 1.031 52 S CA 1.741 59.925 58.200 -0.026 0.000 0.996 52 S CB -0.359 62.889 63.200 0.080 0.000 0.882 52 S HN 0.667 nan 8.310 nan 0.000 0.445 53 Q N 0.634 120.181 119.800 -0.421 0.000 2.135 53 Q HA -0.140 4.194 4.340 -0.010 0.000 0.204 53 Q C 2.115 177.894 176.000 -0.368 0.000 0.981 53 Q CA 1.610 56.898 55.803 -0.858 0.000 0.856 53 Q CB -0.495 27.529 28.738 -1.190 0.000 0.902 53 Q HN 0.592 nan 8.270 nan 0.000 0.425 54 G N -0.350 108.319 108.800 -0.218 0.000 2.421 54 G HA2 -0.139 3.815 3.960 -0.010 0.000 0.217 54 G HA3 -0.139 3.815 3.960 -0.010 0.000 0.217 54 G C 1.364 176.222 174.900 -0.070 0.000 1.143 54 G CA 0.709 45.739 45.100 -0.118 0.000 0.784 54 G HN 0.281 nan 8.290 nan 0.000 0.541 55 V N 0.656 120.533 119.914 -0.061 0.000 2.453 55 V HA -0.050 4.064 4.120 -0.010 0.000 0.247 55 V C 2.902 178.986 176.094 -0.017 0.000 1.048 55 V CA 1.267 63.552 62.300 -0.025 0.000 1.049 55 V CB -0.276 31.537 31.823 -0.016 0.000 0.672 55 V HN 0.195 nan 8.190 nan 0.000 0.457 56 R N 0.090 120.580 120.500 -0.017 0.000 2.093 56 R HA -0.061 4.273 4.340 -0.010 0.000 0.224 56 R C 2.126 178.432 176.300 0.010 0.000 1.101 56 R CA 0.937 57.049 56.100 0.020 0.000 0.979 56 R CB -0.530 29.824 30.300 0.090 0.000 0.877 56 R HN 0.562 nan 8.270 nan 0.000 0.441 57 E N 0.430 120.618 120.200 -0.021 0.000 2.209 57 E HA -0.106 4.238 4.350 -0.010 0.000 0.196 57 E C 1.070 177.665 176.600 -0.009 0.000 0.993 57 E CA 1.305 57.695 56.400 -0.016 0.000 0.819 57 E CB 0.089 29.762 29.700 -0.045 0.000 0.745 57 E HN 0.309 nan 8.360 nan 0.000 0.477 58 A N -0.580 122.233 122.820 -0.011 0.000 2.387 58 A HA 0.387 4.701 4.320 -0.010 0.000 0.234 58 A C 1.261 178.843 177.584 -0.003 0.000 1.253 58 A CA 0.482 52.515 52.037 -0.006 0.000 0.894 58 A CB 0.077 19.073 19.000 -0.006 0.000 0.963 58 A HN 0.253 nan 8.150 nan 0.000 0.508 59 G N -0.910 107.890 108.800 0.000 0.000 2.221 59 G HA2 -0.019 3.936 3.960 -0.010 0.000 0.265 59 G HA3 -0.019 3.936 3.960 -0.010 0.000 0.265 59 G C 0.644 175.543 174.900 -0.002 0.000 1.041 59 G CA 0.573 45.673 45.100 0.002 0.000 0.807 59 G HN 1.270 nan 8.290 nan 0.000 0.502 60 G N -1.528 107.271 108.800 -0.002 0.000 2.702 60 G HA2 0.775 4.729 3.960 -0.010 0.000 0.254 60 G HA3 0.775 4.729 3.960 -0.010 0.000 0.254 60 G C -0.236 174.656 174.900 -0.012 0.000 1.380 60 G CA 0.290 45.387 45.100 -0.005 0.000 1.042 60 G HN 0.697 nan 8.290 nan 0.000 0.557 61 T N -0.661 113.878 114.554 -0.024 0.000 2.841 61 T HA 0.521 4.865 4.350 -0.010 0.000 0.283 61 T C -1.211 173.434 174.700 -0.090 0.000 1.000 61 T CA -0.352 61.716 62.100 -0.053 0.000 0.977 61 T CB 1.788 70.617 68.868 -0.065 0.000 0.979 61 T HN 0.693 nan 8.240 nan 0.000 0.446 62 V N 4.024 123.873 119.914 -0.108 0.000 2.524 62 V HA 0.588 4.702 4.120 -0.010 0.000 0.297 62 V C -1.084 174.893 176.094 -0.196 0.000 1.035 62 V CA -0.538 61.675 62.300 -0.145 0.000 0.867 62 V CB 1.322 33.112 31.823 -0.056 0.000 1.004 62 V HN 0.748 nan 8.190 nan 0.000 0.426 63 V N 6.441 126.120 119.914 -0.392 0.000 2.407 63 V HA 0.760 4.874 4.120 -0.010 0.000 0.278 63 V C 0.954 176.947 176.094 -0.169 0.000 1.037 63 V CA 0.235 62.317 62.300 -0.364 0.000 0.900 63 V CB 1.388 32.792 31.823 -0.700 0.000 0.983 63 V HN 0.996 nan 8.190 nan 0.000 0.459 64 G N 4.829 113.602 108.800 -0.046 0.000 2.379 64 G HA2 0.658 4.612 3.960 -0.010 0.000 0.327 64 G HA3 0.658 4.612 3.960 -0.010 0.000 0.327 64 G C -0.794 174.141 174.900 0.058 0.000 1.145 64 G CA -0.529 44.588 45.100 0.027 0.000 0.905 64 G HN 0.463 nan 8.290 nan 0.000 0.466 65 I N 2.712 123.332 120.570 0.083 0.000 2.328 65 I HA 0.310 4.474 4.170 -0.010 0.000 0.287 65 I C 0.051 176.181 176.117 0.022 0.000 1.012 65 I CA -0.725 60.615 61.300 0.067 0.000 1.195 65 I CB 0.936 38.986 38.000 0.083 0.000 1.350 65 I HN 0.208 nan 8.210 nan 0.000 0.464 66 L N 8.365 129.586 121.223 -0.004 0.000 2.357 66 L HA 0.465 4.799 4.340 -0.010 0.000 0.273 66 L C -2.040 174.765 176.870 -0.109 0.000 1.080 66 L CA -1.596 53.216 54.840 -0.045 0.000 0.803 66 L CB 1.289 43.325 42.059 -0.038 0.000 1.174 66 L HN 0.349 nan 8.230 nan 0.000 0.443 67 P HA 0.027 nan 4.420 nan 0.000 0.280 67 P C -0.172 176.968 177.300 -0.266 0.000 1.244 67 P CA -0.088 62.793 63.100 -0.366 0.000 0.784 67 P CB 1.537 32.693 31.700 -0.907 0.000 0.913 68 D N 3.272 123.559 120.400 -0.188 0.000 4.315 68 D HA -0.260 4.374 4.640 -0.010 0.000 0.333 68 D C 0.678 176.929 176.300 -0.081 0.000 0.542 68 D CA 2.708 56.638 54.000 -0.116 0.000 1.002 68 D CB -0.776 39.956 40.800 -0.114 0.000 0.440 68 D HN 0.781 nan 8.370 nan 0.000 0.310 69 E N 0.538 120.694 120.200 -0.074 0.000 2.812 69 E HA 0.342 4.686 4.350 -0.010 0.000 0.211 69 E C -0.182 176.397 176.600 -0.036 0.000 0.986 69 E CA -0.333 56.041 56.400 -0.044 0.000 1.119 69 E CB 0.232 29.916 29.700 -0.028 0.000 1.046 69 E HN 0.333 nan 8.360 nan 0.000 0.474 70 E N 0.671 120.842 120.200 -0.050 0.000 2.392 70 E HA 0.278 4.623 4.350 -0.010 0.000 0.256 70 E C 0.806 177.398 176.600 -0.013 0.000 1.145 70 E CA 0.279 56.665 56.400 -0.023 0.000 0.929 70 E CB 1.002 30.687 29.700 -0.024 0.000 0.998 70 E HN 0.279 nan 8.360 nan 0.000 0.442 71 A N 2.127 124.947 122.820 0.000 0.000 1.872 71 A HA 0.193 4.507 4.320 -0.010 0.000 0.214 71 A C 1.043 178.627 177.584 -0.001 0.000 1.187 71 A CA 1.151 53.187 52.037 -0.002 0.000 0.614 71 A CB -0.751 18.248 19.000 -0.002 0.000 0.826 71 A HN 0.821 nan 8.150 nan 0.000 0.442 72 G N -0.213 108.594 108.800 0.012 0.000 3.039 72 G HA2 0.067 4.021 3.960 -0.010 0.000 0.686 72 G HA3 0.067 4.021 3.960 -0.010 0.000 0.686 72 G C -0.434 174.476 174.900 0.016 0.000 1.066 72 G CA -0.183 44.929 45.100 0.019 0.000 0.774 72 G HN 1.453 nan 8.290 nan 0.000 0.591 73 N N 2.607 121.331 118.700 0.040 0.000 2.283 73 N HA 0.273 5.008 4.740 -0.010 0.000 0.236 73 N C -0.584 174.910 175.510 -0.026 0.000 1.252 73 N CA -0.297 52.778 53.050 0.041 0.000 0.856 73 N CB 0.603 39.170 38.487 0.132 0.000 1.099 73 N HN 0.376 nan 8.380 nan 0.000 0.444 74 P HA -0.074 nan 4.420 nan 0.000 0.247 74 P C -0.331 176.728 177.300 -0.401 0.000 1.225 74 P CA 0.918 63.839 63.100 -0.298 0.000 0.768 74 P CB -0.167 31.300 31.700 -0.389 0.000 1.020 75 Y N -0.594 119.704 120.300 -0.004 0.000 2.458 75 Y HA 0.212 4.757 4.550 -0.009 0.000 0.254 75 Y C 1.577 177.466 175.900 -0.018 0.000 1.120 75 Y CA -0.468 57.627 58.100 -0.008 0.000 1.282 75 Y CB -0.371 38.086 38.460 -0.005 0.000 1.109 75 Y HN -0.218 nan 8.280 nan 0.000 0.526 76 L N 0.592 121.870 121.223 0.091 0.000 2.578 76 L HA -0.100 4.234 4.340 -0.010 0.000 0.279 76 L C 1.365 178.239 176.870 0.006 0.000 1.227 76 L CA 0.194 55.055 54.840 0.034 0.000 0.900 76 L CB 0.476 42.541 42.059 0.011 0.000 1.144 76 L HN 0.171 nan 8.230 nan 0.000 0.496 77 S N 1.991 117.682 115.700 -0.015 0.000 2.387 77 S HA 0.023 4.487 4.470 -0.010 0.000 0.226 77 S C 0.444 175.024 174.600 -0.034 0.000 1.026 77 S CA 0.464 58.649 58.200 -0.025 0.000 0.972 77 S CB 0.226 63.398 63.200 -0.046 0.000 0.814 77 S HN 0.435 nan 8.310 nan 0.000 0.477 78 V N 0.547 120.433 119.914 -0.047 0.000 2.733 78 V HA 0.699 4.813 4.120 -0.010 0.000 0.306 78 V C -0.989 175.087 176.094 -0.030 0.000 1.084 78 V CA -1.033 61.244 62.300 -0.039 0.000 0.905 78 V CB 1.683 33.477 31.823 -0.048 0.000 1.010 78 V HN 0.202 nan 8.190 nan 0.000 0.424 79 A N 4.287 127.098 122.820 -0.015 0.000 2.277 79 A HA 0.790 5.105 4.320 -0.010 0.000 0.318 79 A C -0.712 176.873 177.584 0.001 0.000 1.339 79 A CA -0.469 51.564 52.037 -0.006 0.000 0.875 79 A CB 1.015 20.011 19.000 -0.008 0.000 1.158 79 A HN 0.709 nan 8.150 nan 0.000 0.514 80 V N 4.240 124.162 119.914 0.012 0.000 2.364 80 V HA 0.200 4.314 4.120 -0.010 0.000 0.272 80 V C 0.284 176.383 176.094 0.009 0.000 1.036 80 V CA -0.389 61.923 62.300 0.019 0.000 0.880 80 V CB 1.005 32.856 31.823 0.046 0.000 0.991 80 V HN 0.859 nan 8.190 nan 0.000 0.460 81 K N 2.577 122.977 120.400 -0.000 0.000 2.144 81 K HA 0.437 4.752 4.320 -0.010 0.000 0.270 81 K C 0.905 177.499 176.600 -0.012 0.000 1.005 81 K CA 0.057 56.336 56.287 -0.013 0.000 0.932 81 K CB 1.472 33.963 32.500 -0.015 0.000 1.021 81 K HN 0.835 nan 8.250 nan 0.000 0.462 82 T N -2.608 111.931 114.554 -0.025 0.000 3.028 82 T HA 0.189 4.533 4.350 -0.010 0.000 0.250 82 T C 1.245 175.931 174.700 -0.023 0.000 0.979 82 T CA 0.422 62.511 62.100 -0.019 0.000 1.004 82 T CB 0.283 69.139 68.868 -0.020 0.000 1.120 82 T HN 0.784 nan 8.240 nan 0.000 0.482 83 G N 1.491 110.267 108.800 -0.039 0.000 2.132 83 G HA2 -0.092 3.862 3.960 -0.010 0.000 0.234 83 G HA3 -0.092 3.862 3.960 -0.010 0.000 0.234 83 G C -0.401 174.478 174.900 -0.036 0.000 0.989 83 G CA 0.093 45.172 45.100 -0.035 0.000 0.676 83 G HN 0.570 nan 8.290 nan 0.000 0.522 84 L N 1.131 122.324 121.223 -0.050 0.000 2.330 84 L HA 0.634 4.968 4.340 -0.010 0.000 0.271 84 L C 0.637 177.456 176.870 -0.085 0.000 1.013 84 L CA -0.999 53.817 54.840 -0.040 0.000 0.816 84 L CB 1.393 43.442 42.059 -0.016 0.000 1.287 84 L HN 0.391 nan 8.230 nan 0.000 0.435 85 D N -0.395 119.978 120.400 -0.045 0.000 2.380 85 D HA 0.051 4.685 4.640 -0.010 0.000 0.254 85 D C 1.122 177.371 176.300 -0.084 0.000 1.288 85 D CA 0.036 54.000 54.000 -0.060 0.000 1.008 85 D CB 0.254 41.090 40.800 0.060 0.000 1.099 85 D HN 0.300 nan 8.370 nan 0.000 0.537 86 F N -0.770 119.196 119.950 0.027 0.000 2.126 86 F HA -0.101 4.420 4.527 -0.010 0.000 0.299 86 F C 1.729 177.539 175.800 0.017 0.000 1.096 86 F CA 1.222 59.233 58.000 0.018 0.000 1.255 86 F CB -0.582 38.427 39.000 0.014 0.000 0.997 86 F HN 0.173 nan 8.300 nan 0.000 0.479 90 S N 0.984 116.659 115.700 -0.042 0.000 2.383 90 S HA -0.053 4.411 4.470 -0.010 0.000 0.229 90 S C 1.463 175.876 174.600 -0.313 0.000 1.030 90 S CA 1.769 59.853 58.200 -0.193 0.000 1.002 90 S CB -0.306 62.709 63.200 -0.308 0.000 0.829 90 S HN 0.267 nan 8.310 nan 0.000 0.467 91 F N 0.737 120.685 119.950 -0.003 0.000 2.325 91 F HA -0.004 4.515 4.527 -0.013 0.000 0.299 91 F C 2.372 178.157 175.800 -0.026 0.000 1.090 91 F CA 0.663 58.654 58.000 -0.015 0.000 1.392 91 F CB -0.651 38.341 39.000 -0.013 0.000 1.053 91 F HN 0.150 nan 8.300 nan 0.000 0.521 92 V N -0.207 119.766 119.914 0.099 0.000 2.591 92 V HA -0.140 3.974 4.120 -0.010 0.000 0.249 92 V C 2.026 178.111 176.094 -0.015 0.000 1.053 92 V CA 1.356 63.682 62.300 0.044 0.000 1.068 92 V CB -0.356 31.489 31.823 0.037 0.000 0.689 92 V HN 0.402 nan 8.190 nan 0.000 0.462 93 L N -0.210 120.995 121.223 -0.030 0.000 2.017 93 L HA -0.128 4.206 4.340 -0.010 0.000 0.208 93 L C 2.529 179.332 176.870 -0.113 0.000 1.073 93 L CA 2.471 57.279 54.840 -0.052 0.000 0.745 93 L CB -0.385 41.651 42.059 -0.038 0.000 0.894 93 L HN 0.368 nan 8.230 nan 0.000 0.432 94 L N -0.361 120.795 121.223 -0.111 0.000 2.191 94 L HA -0.189 4.145 4.340 -0.010 0.000 0.212 94 L C 2.689 179.503 176.870 -0.093 0.000 1.103 94 L CA 0.621 55.398 54.840 -0.106 0.000 0.769 94 L CB -0.536 41.462 42.059 -0.101 0.000 0.908 94 L HN 0.274 nan 8.230 nan 0.000 0.438 95 R N 0.094 120.548 120.500 -0.075 0.000 2.237 95 R HA -0.048 4.286 4.340 -0.010 0.000 0.219 95 R C 1.013 177.213 176.300 -0.167 0.000 1.080 95 R CA 0.639 56.691 56.100 -0.080 0.000 0.995 95 R CB -0.643 29.630 30.300 -0.046 0.000 0.875 95 R HN 0.495 nan 8.270 nan 0.000 0.462 96 N N 0.430 118.956 118.700 -0.289 0.000 2.276 96 N HA 0.106 4.841 4.740 -0.010 0.000 0.212 96 N C -0.383 174.824 175.510 -0.505 0.000 1.127 96 N CA 0.059 52.781 53.050 -0.548 0.000 0.834 96 N CB 0.879 38.717 38.487 -1.081 0.000 1.014 96 N HN 0.049 nan 8.380 nan 0.000 0.491 97 A N 0.059 122.721 122.820 -0.263 0.000 2.337 97 A HA 0.405 4.719 4.320 -0.010 0.000 0.329 97 A C 0.282 177.805 177.584 -0.102 0.000 1.146 97 A CA -0.577 51.362 52.037 -0.163 0.000 0.800 97 A CB 1.385 20.316 19.000 -0.115 0.000 1.220 97 A HN -0.043 nan 8.150 nan 0.000 0.472 98 D N 0.160 120.515 120.400 -0.075 0.000 2.355 98 D HA 0.186 4.820 4.640 -0.010 0.000 0.206 98 D C -0.096 176.169 176.300 -0.059 0.000 1.010 98 D CA 1.110 55.078 54.000 -0.053 0.000 0.875 98 D CB 1.174 41.955 40.800 -0.032 0.000 0.966 98 D HN 0.300 nan 8.370 nan 0.000 0.512 99 V N 0.500 120.369 119.914 -0.076 0.000 3.077 99 V HA 0.318 4.432 4.120 -0.010 0.000 0.299 99 V C -1.691 174.359 176.094 -0.074 0.000 1.276 99 V CA -0.691 61.561 62.300 -0.080 0.000 0.993 99 V CB 2.531 34.279 31.823 -0.125 0.000 1.076 99 V HN -0.266 nan 8.190 nan 0.000 0.434 100 V N 5.977 125.858 119.914 -0.054 0.000 2.495 100 V HA 0.616 4.730 4.120 -0.010 0.000 0.298 100 V C -0.395 175.668 176.094 -0.051 0.000 1.031 100 V CA -0.542 61.729 62.300 -0.048 0.000 0.871 100 V CB 1.872 33.673 31.823 -0.038 0.000 0.988 100 V HN 0.674 nan 8.190 nan 0.000 0.432 101 V N 3.569 123.450 119.914 -0.055 0.000 2.417 101 V HA 0.525 4.639 4.120 -0.010 0.000 0.291 101 V C 0.133 176.193 176.094 -0.056 0.000 1.024 101 V CA -0.260 62.005 62.300 -0.059 0.000 0.861 101 V CB 1.893 33.678 31.823 -0.064 0.000 0.985 101 V HN 0.854 nan 8.190 nan 0.000 0.436 102 S N 5.479 121.139 115.700 -0.065 0.000 2.454 102 S HA 0.789 5.254 4.470 -0.010 0.000 0.306 102 S C -0.813 173.731 174.600 -0.093 0.000 1.100 102 S CA -0.490 57.664 58.200 -0.077 0.000 1.087 102 S CB 0.583 63.738 63.200 -0.075 0.000 1.019 102 S HN 0.553 nan 8.310 nan 0.000 0.480 103 I N 4.081 124.590 120.570 -0.102 0.000 2.499 103 I HA 0.468 4.632 4.170 -0.010 0.000 0.288 103 I C 1.093 177.079 176.117 -0.218 0.000 1.048 103 I CA -0.501 60.733 61.300 -0.111 0.000 1.062 103 I CB 1.587 39.556 38.000 -0.053 0.000 1.238 103 I HN 0.939 nan 8.210 nan 0.000 0.426 104 G N 4.733 113.371 108.800 -0.270 0.000 2.684 104 G HA2 0.005 3.959 3.960 -0.010 0.000 0.332 104 G HA3 0.005 3.959 3.960 -0.010 0.000 0.332 104 G C 0.482 174.889 174.900 -0.822 0.000 1.306 104 G CA 0.345 45.056 45.100 -0.647 0.000 1.002 104 G HN 1.825 nan 8.290 nan 0.000 0.545 105 G N -2.279 105.512 108.800 -1.682 0.000 2.692 105 G HA2 0.373 4.327 3.960 -0.010 0.000 0.686 105 G HA3 0.373 4.327 3.960 -0.010 0.000 0.686 105 G C -0.353 174.476 174.900 -0.119 0.000 1.243 105 G CA 0.804 45.505 45.100 -0.667 0.000 0.782 105 G HN 1.071 nan 8.290 nan 0.000 0.625 106 E N -0.041 120.249 120.200 0.150 0.000 3.078 106 E HA 0.515 4.859 4.350 -0.010 0.000 0.233 106 E C 1.994 178.741 176.600 0.245 0.000 0.746 106 E CA -0.608 55.981 56.400 0.315 0.000 1.490 106 E CB 0.277 30.122 29.700 0.240 0.000 1.807 106 E HN 0.501 nan 8.360 nan 0.000 0.463 107 I N 1.553 122.214 120.570 0.152 0.000 2.286 107 I HA -0.146 4.018 4.170 -0.010 0.000 0.248 107 I C 1.916 177.950 176.117 -0.138 0.000 1.115 107 I CA 2.029 63.300 61.300 -0.048 0.000 1.392 107 I CB -0.721 37.282 38.000 0.005 0.000 1.065 107 I HN 0.563 nan 8.210 nan 0.000 0.418 108 G N -1.126 107.631 108.800 -0.072 0.000 2.440 108 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.218 108 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.218 108 G C 1.603 176.436 174.900 -0.111 0.000 1.154 108 G CA 1.433 46.487 45.100 -0.077 0.000 0.767 108 G HN 0.402 nan 8.290 nan 0.000 0.552 109 T N 1.441 115.933 114.554 -0.103 0.000 2.821 109 T HA 0.115 4.459 4.350 -0.010 0.000 0.267 109 T C 2.798 177.376 174.700 -0.204 0.000 1.046 109 T CA 1.286 63.312 62.100 -0.123 0.000 1.139 109 T CB -0.267 68.544 68.868 -0.095 0.000 0.871 109 T HN 0.378 nan 8.240 nan 0.000 0.454 110 A N 1.350 123.952 122.820 -0.362 0.000 1.902 110 A HA -0.007 4.307 4.320 -0.010 0.000 0.217 110 A C 2.257 179.592 177.584 -0.415 0.000 1.181 110 A CA 1.144 52.804 52.037 -0.629 0.000 0.623 110 A CB -0.764 17.327 19.000 -1.516 0.000 0.818 110 A HN 0.512 nan 8.150 nan 0.000 0.443 111 I N -0.406 119.975 120.570 -0.316 0.000 2.226 111 I HA -0.275 3.889 4.170 -0.010 0.000 0.245 111 I C 2.482 178.481 176.117 -0.196 0.000 1.100 111 I CA 1.671 62.856 61.300 -0.191 0.000 1.374 111 I CB -0.438 37.493 38.000 -0.115 0.000 1.057 111 I HN 0.440 nan 8.210 nan 0.000 0.413 112 E N 0.880 120.941 120.200 -0.231 0.000 2.072 112 E HA -0.184 4.160 4.350 -0.010 0.000 0.191 112 E C 2.296 178.802 176.600 -0.157 0.000 0.985 112 E CA 1.190 57.441 56.400 -0.249 0.000 0.801 112 E CB -0.062 29.517 29.700 -0.202 0.000 0.750 112 E HN 0.475 nan 8.360 nan 0.000 0.452 113 I N 0.595 121.084 120.570 -0.134 0.000 2.179 113 I HA -0.278 3.886 4.170 -0.010 0.000 0.242 113 I C 2.108 178.204 176.117 -0.035 0.000 1.088 113 I CA 0.805 62.056 61.300 -0.081 0.000 1.357 113 I CB -0.110 37.834 38.000 -0.092 0.000 1.051 113 I HN 0.109 nan 8.210 nan 0.000 0.409 114 L N 0.594 121.776 121.223 -0.068 0.000 2.093 114 L HA -0.083 4.252 4.340 -0.010 0.000 0.208 114 L C 2.530 179.475 176.870 0.126 0.000 1.085 114 L CA 1.965 56.805 54.840 0.001 0.000 0.755 114 L CB -1.377 40.650 42.059 -0.053 0.000 0.904 114 L HN 0.220 nan 8.230 nan 0.000 0.435 115 G N -1.403 107.457 108.800 0.100 0.000 2.408 115 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.217 115 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.217 115 G C 1.720 176.721 174.900 0.169 0.000 1.150 115 G CA 0.720 45.967 45.100 0.244 0.000 0.776 115 G HN 0.478 nan 8.290 nan 0.000 0.542 116 A N 0.235 123.094 122.820 0.064 0.000 1.908 116 A HA -0.100 4.214 4.320 -0.010 0.000 0.218 116 A C 2.203 179.854 177.584 0.110 0.000 1.181 116 A CA 1.770 53.840 52.037 0.056 0.000 0.627 116 A CB -0.725 18.289 19.000 0.023 0.000 0.818 116 A HN 0.513 nan 8.150 nan 0.000 0.445 117 Y N 0.489 120.804 120.300 0.026 0.000 2.200 117 Y HA -0.025 4.544 4.550 0.032 0.000 0.290 117 Y C 2.539 178.467 175.900 0.048 0.000 1.137 117 Y CA 1.246 59.371 58.100 0.041 0.000 1.163 117 Y CB -0.398 38.085 38.460 0.039 0.000 0.988 117 Y HN 0.292 nan 8.280 nan 0.000 0.518 118 A N 0.074 123.001 122.820 0.177 0.000 2.015 118 A HA -0.071 4.243 4.320 -0.010 0.000 0.219 118 A C 2.044 179.620 177.584 -0.014 0.000 1.163 118 A CA 1.517 53.595 52.037 0.068 0.000 0.646 118 A CB -0.910 18.178 19.000 0.147 0.000 0.806 118 A HN 0.552 nan 8.150 nan 0.000 0.448 119 L N -1.597 119.641 121.223 0.025 0.000 2.558 119 L HA 0.198 4.532 4.340 -0.010 0.000 0.225 119 L C 1.616 178.459 176.870 -0.045 0.000 1.128 119 L CA 0.575 55.418 54.840 0.006 0.000 0.868 119 L CB -0.110 41.981 42.059 0.053 0.000 1.006 119 L HN 0.569 nan 8.230 nan 0.000 0.454 120 G N 0.101 108.844 108.800 -0.095 0.000 2.141 120 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.231 120 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.231 120 G C 0.028 174.898 174.900 -0.051 0.000 0.984 120 G CA -0.375 44.660 45.100 -0.108 0.000 0.660 120 G HN 0.149 nan 8.290 nan 0.000 0.525 121 K N 1.484 121.871 120.400 -0.022 0.000 2.227 121 K HA 0.401 4.715 4.320 -0.010 0.000 0.280 121 K C -2.319 174.302 176.600 0.035 0.000 1.041 121 K CA -2.020 54.266 56.287 -0.002 0.000 0.905 121 K CB 1.817 34.311 32.500 -0.010 0.000 1.068 121 K HN 0.205 nan 8.250 nan 0.000 0.470 122 P HA 0.038 nan 4.420 nan 0.000 0.268 122 P C -0.338 177.012 177.300 0.084 0.000 1.204 122 P CA -0.202 62.962 63.100 0.107 0.000 0.768 122 P CB 0.659 32.413 31.700 0.090 0.000 0.842 123 V N 5.407 125.402 119.914 0.135 0.000 2.513 123 V HA 0.389 4.503 4.120 -0.010 0.000 0.299 123 V C 0.532 176.684 176.094 0.098 0.000 1.035 123 V CA -0.640 61.706 62.300 0.077 0.000 0.889 123 V CB 1.688 33.547 31.823 0.061 0.000 0.988 123 V HN 0.384 nan 8.190 nan 0.000 0.440 124 I N 5.609 126.192 120.570 0.023 0.000 2.382 124 I HA 0.395 4.559 4.170 -0.010 0.000 0.285 124 I C -0.529 175.561 176.117 -0.045 0.000 1.007 124 I CA -0.362 60.941 61.300 0.005 0.000 1.142 124 I CB 1.421 39.393 38.000 -0.047 0.000 1.289 124 I HN 0.340 nan 8.210 nan 0.000 0.453 125 L N 6.538 127.720 121.223 -0.068 0.000 2.290 125 L HA 0.300 4.634 4.340 -0.010 0.000 0.284 125 L C -0.272 176.484 176.870 -0.189 0.000 1.078 125 L CA -0.648 54.117 54.840 -0.125 0.000 0.815 125 L CB 1.036 43.007 42.059 -0.146 0.000 1.162 125 L HN 0.438 nan 8.230 nan 0.000 0.435 126 L N 5.680 126.795 121.223 -0.181 0.000 2.315 126 L HA 0.279 4.613 4.340 -0.010 0.000 0.278 126 L C 0.321 177.013 176.870 -0.296 0.000 1.088 126 L CA -0.138 54.581 54.840 -0.200 0.000 0.899 126 L CB -0.254 41.736 42.059 -0.114 0.000 1.277 126 L HN 0.432 nan 8.230 nan 0.000 0.431 127 R N 3.203 123.362 120.500 -0.567 0.000 2.679 127 R HA 0.381 4.715 4.340 -0.010 0.000 0.268 127 R C 1.135 177.115 176.300 -0.533 0.000 1.044 127 R CA 0.488 56.071 56.100 -0.863 0.000 1.105 127 R CB -0.098 28.953 30.300 -2.082 0.000 0.989 127 R HN 0.850 nan 8.270 nan 0.000 0.447 128 G N 0.380 109.015 108.800 -0.275 0.000 2.175 128 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.244 128 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.244 128 G C 0.739 175.664 174.900 0.041 0.000 0.982 128 G CA 0.660 45.809 45.100 0.082 0.000 0.641 128 G HN 0.656 nan 8.290 nan 0.000 0.527 129 T N -1.155 113.380 114.554 -0.032 0.000 3.129 129 T HA 0.498 4.842 4.350 -0.010 0.000 0.251 129 T C 2.137 176.859 174.700 0.037 0.000 1.117 129 T CA 1.403 63.508 62.100 0.009 0.000 1.034 129 T CB 0.504 69.355 68.868 -0.028 0.000 0.968 129 T HN 2.376 nan 8.240 nan 0.000 0.526 130 G N 0.844 109.645 108.800 0.002 0.000 2.512 130 G HA2 0.272 4.226 3.960 -0.010 0.000 0.240 130 G HA3 0.272 4.226 3.960 -0.010 0.000 0.240 130 G C 0.582 175.454 174.900 -0.046 0.000 1.246 130 G CA -0.150 44.962 45.100 0.021 0.000 0.919 130 G HN 1.619 nan 8.290 nan 0.000 0.577 131 G N -1.326 107.485 108.800 0.017 0.000 2.564 131 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.309 131 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.309 131 G C 0.903 175.719 174.900 -0.140 0.000 1.320 131 G CA 1.417 46.471 45.100 -0.076 0.000 0.941 131 G HN 1.695 nan 8.290 nan 0.000 0.543 132 W N 0.238 121.450 121.300 -0.146 0.000 2.465 132 W HA 0.070 4.702 4.660 -0.046 0.000 0.268 132 W C 3.108 179.548 176.519 -0.132 0.000 1.242 132 W CA 1.490 58.766 57.345 -0.115 0.000 1.248 132 W CB -0.282 29.113 29.460 -0.108 0.000 1.118 132 W HN 0.552 nan 8.180 nan 0.000 0.587 133 T N -0.282 114.291 114.554 0.033 0.000 2.720 133 T HA -0.213 4.131 4.350 -0.010 0.000 0.268 133 T C 1.088 175.747 174.700 -0.068 0.000 1.037 133 T CA 1.819 63.895 62.100 -0.039 0.000 1.144 133 T CB -0.288 68.509 68.868 -0.118 0.000 0.864 133 T HN 0.060 nan 8.240 nan 0.000 0.444 134 D N 0.208 120.553 120.400 -0.091 0.000 2.183 134 D HA 0.043 4.677 4.640 -0.010 0.000 0.205 134 D C 2.257 178.509 176.300 -0.079 0.000 0.962 134 D CA 0.535 54.474 54.000 -0.102 0.000 0.849 134 D CB -0.230 40.517 40.800 -0.087 0.000 0.978 134 D HN 0.245 nan 8.370 nan 0.000 0.488 135 R N 0.408 120.835 120.500 -0.122 0.000 2.081 135 R HA -0.123 4.211 4.340 -0.010 0.000 0.235 135 R C 2.164 178.444 176.300 -0.034 0.000 1.131 135 R CA 0.833 56.814 56.100 -0.199 0.000 0.960 135 R CB -0.313 29.623 30.300 -0.605 0.000 0.856 135 R HN 0.059 nan 8.270 nan 0.000 0.436 136 I N 1.130 121.791 120.570 0.152 0.000 2.614 136 I HA -0.196 3.968 4.170 -0.010 0.000 0.258 136 I C 1.925 178.079 176.117 0.062 0.000 1.189 136 I CA 1.424 62.852 61.300 0.213 0.000 1.462 136 I CB -0.135 38.002 38.000 0.229 0.000 1.092 136 I HN 0.251 nan 8.210 nan 0.000 0.442 137 S N -0.597 115.108 115.700 0.010 0.000 2.474 137 S HA -0.147 4.317 4.470 -0.010 0.000 0.235 137 S C 1.695 176.293 174.600 -0.004 0.000 0.997 137 S CA 0.567 58.756 58.200 -0.018 0.000 0.949 137 S CB -0.422 62.753 63.200 -0.042 0.000 0.766 137 S HN 0.496 nan 8.310 nan 0.000 0.517 138 Q N 1.084 120.885 119.800 0.002 0.000 2.432 138 Q HA 0.160 4.494 4.340 -0.010 0.000 0.205 138 Q C 1.535 177.541 176.000 0.010 0.000 0.945 138 Q CA 0.846 56.651 55.803 0.003 0.000 0.924 138 Q CB 0.083 28.815 28.738 -0.010 0.000 1.016 138 Q HN 0.767 nan 8.270 nan 0.000 0.503 139 V N -2.681 117.243 119.914 0.017 0.000 2.988 139 V HA 0.354 4.468 4.120 -0.010 0.000 0.356 139 V C 0.268 176.362 176.094 -0.000 0.000 1.380 139 V CA -0.344 61.966 62.300 0.018 0.000 1.184 139 V CB -0.463 31.384 31.823 0.041 0.000 1.204 139 V HN -0.034 nan 8.190 nan 0.000 0.530 140 L N 1.647 122.863 121.223 -0.012 0.000 2.319 140 L HA 0.481 4.815 4.340 -0.010 0.000 0.280 140 L C 0.144 177.014 176.870 0.001 0.000 1.099 140 L CA -0.313 54.510 54.840 -0.029 0.000 0.828 140 L CB 1.272 43.297 42.059 -0.057 0.000 1.150 140 L HN 0.218 nan 8.230 nan 0.000 0.442 141 I N 4.138 124.727 120.570 0.032 0.000 2.533 141 I HA -0.035 4.129 4.170 -0.010 0.000 0.284 141 I C 0.523 176.711 176.117 0.119 0.000 1.109 141 I CA 0.191 61.539 61.300 0.081 0.000 1.412 141 I CB 0.229 38.297 38.000 0.114 0.000 1.396 141 I HN 0.742 nan 8.210 nan 0.000 0.543 142 D N 4.918 125.371 120.400 0.088 0.000 3.039 142 D HA -0.225 4.410 4.640 -0.010 0.000 0.222 142 D C 1.183 177.482 176.300 -0.000 0.000 1.179 142 D CA 1.272 55.319 54.000 0.078 0.000 0.880 142 D CB -1.163 39.744 40.800 0.178 0.000 1.115 142 D HN 1.146 nan 8.370 nan 0.000 0.416 143 G N 0.076 108.861 108.800 -0.025 0.000 2.166 143 G HA2 -0.404 3.551 3.960 -0.010 0.000 0.260 143 G HA3 -0.404 3.551 3.960 -0.010 0.000 0.260 143 G C 0.884 175.682 174.900 -0.169 0.000 0.986 143 G CA 1.205 46.263 45.100 -0.070 0.000 0.683 143 G HN 0.524 nan 8.290 nan 0.000 0.527 144 K N -1.962 118.260 120.400 -0.296 0.000 2.562 144 K HA 0.280 4.594 4.320 -0.010 0.000 0.218 144 K C -0.155 176.016 176.600 -0.716 0.000 1.374 144 K CA -0.017 55.910 56.287 -0.600 0.000 0.996 144 K CB 1.052 32.986 32.500 -0.944 0.000 1.127 144 K HN 0.345 nan 8.250 nan 0.000 0.603 145 Y N -0.252 120.031 120.300 -0.028 0.000 2.598 145 Y HA 0.290 4.830 4.550 -0.016 0.000 0.340 145 Y C 0.607 176.358 175.900 -0.248 0.000 1.038 145 Y CA -1.186 56.893 58.100 -0.035 0.000 1.100 145 Y CB 1.050 39.559 38.460 0.082 0.000 1.281 145 Y HN -0.278 nan 8.280 nan 0.000 0.488 146 L N 1.335 122.247 121.223 -0.519 0.000 2.664 146 L HA 0.241 4.575 4.340 -0.010 0.000 0.233 146 L C -0.454 176.182 176.870 -0.390 0.000 1.113 146 L CA 0.701 55.152 54.840 -0.649 0.000 0.896 146 L CB -0.962 40.465 42.059 -1.054 0.000 1.163 146 L HN 0.858 nan 8.230 nan 0.000 0.497 147 D N -3.513 116.794 120.400 -0.155 0.000 2.653 147 D HA 0.034 4.668 4.640 -0.010 0.000 0.258 147 D C -0.150 176.211 176.300 0.102 0.000 1.252 147 D CA -0.523 53.503 54.000 0.043 0.000 0.777 147 D CB -0.107 40.764 40.800 0.119 0.000 1.339 147 D HN -0.139 nan 8.370 nan 0.000 0.422 148 N N -0.668 118.062 118.700 0.051 0.000 2.626 148 N HA 0.014 4.748 4.740 -0.010 0.000 0.193 148 N C 0.880 176.379 175.510 -0.018 0.000 1.213 148 N CA 0.292 53.349 53.050 0.011 0.000 0.914 148 N CB 0.095 38.585 38.487 0.005 0.000 0.994 148 N HN 0.144 nan 8.380 nan 0.000 0.447 149 R N 0.400 120.909 120.500 0.014 0.000 2.362 149 R HA 0.195 4.529 4.340 -0.010 0.000 0.227 149 R C -0.124 176.107 176.300 -0.115 0.000 0.905 149 R CA -0.230 55.847 56.100 -0.038 0.000 1.067 149 R CB 0.370 30.662 30.300 -0.013 0.000 1.078 149 R HN 0.047 nan 8.270 nan 0.000 0.516 150 R N 0.934 121.349 120.500 -0.143 0.000 3.184 150 R HA -0.193 4.141 4.340 -0.010 0.000 0.242 150 R C 0.856 177.000 176.300 -0.259 0.000 0.907 150 R CA 0.213 56.031 56.100 -0.471 0.000 0.618 150 R CB -2.167 27.463 30.300 -1.117 0.000 1.016 150 R HN 0.337 nan 8.270 nan 0.000 0.469 151 I N -1.593 118.833 120.570 -0.240 0.000 2.118 151 I HA -0.247 3.918 4.170 -0.010 0.000 0.241 151 I C 1.294 177.278 176.117 -0.220 0.000 1.070 151 I CA 1.773 62.847 61.300 -0.376 0.000 1.327 151 I CB -0.168 37.389 38.000 -0.738 0.000 1.034 151 I HN 0.267 nan 8.210 nan 0.000 0.405 152 V N -0.392 119.443 119.914 -0.131 0.000 3.178 152 V HA 0.279 4.394 4.120 -0.010 0.000 0.302 152 V C -0.964 175.326 176.094 0.326 0.000 1.262 152 V CA -0.831 61.527 62.300 0.096 0.000 1.030 152 V CB 2.143 33.966 31.823 0.001 0.000 1.074 152 V HN 0.226 nan 8.190 nan 0.000 0.438 153 E N 3.444 123.758 120.200 0.189 0.000 2.366 153 E HA 0.343 4.688 4.350 -0.010 0.000 0.266 153 E C -1.044 175.472 176.600 -0.140 0.000 1.051 153 E CA -0.608 55.719 56.400 -0.122 0.000 0.884 153 E CB 1.039 30.523 29.700 -0.359 0.000 1.006 153 E HN 0.539 nan 8.360 nan 0.000 0.417 154 I N 4.688 125.108 120.570 -0.251 0.000 2.307 154 I HA 0.183 4.347 4.170 -0.010 0.000 0.289 154 I C -0.355 175.604 176.117 -0.263 0.000 1.021 154 I CA -0.433 60.789 61.300 -0.130 0.000 1.224 154 I CB 0.319 38.260 38.000 -0.098 0.000 1.376 154 I HN 0.553 nan 8.210 nan 0.000 0.470 155 H N 4.630 123.662 119.070 -0.063 0.000 2.482 155 H HA 0.495 5.051 4.556 0.001 0.000 0.344 155 H C -0.304 174.974 175.328 -0.083 0.000 1.151 155 H CA -0.346 55.663 56.048 -0.065 0.000 1.300 155 H CB 1.093 30.826 29.762 -0.048 0.000 1.494 155 H HN 0.430 nan 8.280 nan 0.000 0.542 156 Q N 0.773 120.591 119.800 0.031 0.000 2.340 156 Q HA 0.749 5.083 4.340 -0.010 0.000 0.268 156 Q C -1.229 174.736 176.000 -0.058 0.000 1.031 156 Q CA -1.155 54.603 55.803 -0.075 0.000 0.804 156 Q CB 2.743 31.424 28.738 -0.095 0.000 1.286 156 Q HN 0.751 nan 8.270 nan 0.000 0.448 157 A N 1.467 124.186 122.820 -0.168 0.000 2.422 157 A HA 0.506 4.820 4.320 -0.010 0.000 0.302 157 A C -1.354 176.103 177.584 -0.212 0.000 1.041 157 A CA -0.619 51.373 52.037 -0.074 0.000 0.708 157 A CB 0.592 19.575 19.000 -0.027 0.000 1.257 157 A HN 0.959 nan 8.150 nan 0.000 0.414 158 W N 1.261 122.566 121.300 0.007 0.000 3.239 158 W HA 0.379 5.030 4.660 -0.014 0.000 0.348 158 W C 0.658 177.180 176.519 0.005 0.000 1.183 158 W CA 0.302 57.650 57.345 0.005 0.000 1.819 158 W CB 0.941 30.403 29.460 0.004 0.000 1.091 158 W HN 0.608 nan 8.180 nan 0.000 0.629 159 T N -0.897 113.751 114.554 0.156 0.000 2.894 159 T HA 0.151 4.495 4.350 -0.010 0.000 0.309 159 T C 0.747 175.479 174.700 0.052 0.000 1.208 159 T CA -0.602 61.561 62.100 0.104 0.000 1.016 159 T CB 2.147 71.082 68.868 0.111 0.000 1.192 159 T HN -0.386 nan 8.240 nan 0.000 0.491 160 V N 2.011 121.949 119.914 0.039 0.000 2.343 160 V HA -0.118 3.996 4.120 -0.010 0.000 0.247 160 V C 2.430 178.541 176.094 0.028 0.000 1.051 160 V CA 2.226 64.540 62.300 0.023 0.000 1.036 160 V CB -0.418 31.419 31.823 0.022 0.000 0.654 160 V HN 0.941 nan 8.190 nan 0.000 0.451 161 E N -0.005 120.217 120.200 0.037 0.000 2.110 161 E HA -0.277 4.067 4.350 -0.010 0.000 0.193 161 E C 2.276 178.899 176.600 0.038 0.000 0.988 161 E CA 1.463 57.886 56.400 0.038 0.000 0.804 161 E CB -0.064 29.658 29.700 0.038 0.000 0.745 161 E HN 0.715 nan 8.360 nan 0.000 0.458 162 E N -0.269 119.959 120.200 0.046 0.000 2.106 162 E HA -0.193 4.151 4.350 -0.010 0.000 0.192 162 E C 1.903 178.518 176.600 0.025 0.000 0.984 162 E CA 0.862 57.292 56.400 0.050 0.000 0.806 162 E CB -0.088 29.662 29.700 0.083 0.000 0.750 162 E HN 0.337 nan 8.360 nan 0.000 0.458 163 A N 0.468 123.294 122.820 0.010 0.000 1.858 163 A HA -0.164 4.150 4.320 -0.010 0.000 0.216 163 A C 2.398 179.961 177.584 -0.036 0.000 1.190 163 A CA 1.654 53.678 52.037 -0.022 0.000 0.617 163 A CB -0.812 18.170 19.000 -0.031 0.000 0.827 163 A HN 0.212 nan 8.150 nan 0.000 0.443 164 V N 0.063 119.971 119.914 -0.009 0.000 2.407 164 V HA -0.322 3.792 4.120 -0.010 0.000 0.248 164 V C 2.687 178.793 176.094 0.021 0.000 1.055 164 V CA 2.266 64.572 62.300 0.010 0.000 1.049 164 V CB -0.963 30.904 31.823 0.074 0.000 0.662 164 V HN 0.740 nan 8.190 nan 0.000 0.455 165 Q N -0.150 119.663 119.800 0.022 0.000 2.077 165 Q HA -0.236 4.098 4.340 -0.010 0.000 0.206 165 Q C 2.225 178.222 176.000 -0.004 0.000 0.989 165 Q CA 2.245 58.062 55.803 0.022 0.000 0.853 165 Q CB -0.210 28.543 28.738 0.026 0.000 0.907 165 Q HN 0.652 nan 8.270 nan 0.000 0.418 166 I N 0.193 120.741 120.570 -0.035 0.000 2.315 166 I HA -0.285 3.880 4.170 -0.010 0.000 0.248 166 I C 2.124 178.157 176.117 -0.141 0.000 1.117 166 I CA 0.875 62.117 61.300 -0.097 0.000 1.404 166 I CB -0.188 37.735 38.000 -0.129 0.000 1.071 166 I HN 0.279 nan 8.210 nan 0.000 0.419 167 I N 0.585 121.081 120.570 -0.124 0.000 2.226 167 I HA -0.265 3.899 4.170 -0.010 0.000 0.245 167 I C 2.414 178.499 176.117 -0.052 0.000 1.100 167 I CA 1.486 62.697 61.300 -0.149 0.000 1.374 167 I CB -0.390 37.459 38.000 -0.252 0.000 1.057 167 I HN 0.248 nan 8.210 nan 0.000 0.413 168 E N 0.599 120.815 120.200 0.028 0.000 2.047 168 E HA -0.259 4.085 4.350 -0.010 0.000 0.191 168 E C 2.094 178.712 176.600 0.029 0.000 0.987 168 E CA 1.012 57.460 56.400 0.081 0.000 0.799 168 E CB -0.161 29.593 29.700 0.090 0.000 0.752 168 E HN 0.551 nan 8.360 nan 0.000 0.449 169 Q N 0.074 119.874 119.800 -0.001 0.000 2.508 169 Q HA -0.045 4.289 4.340 -0.010 0.000 0.214 169 Q C -0.012 175.975 176.000 -0.022 0.000 0.979 169 Q CA 0.166 55.965 55.803 -0.007 0.000 0.911 169 Q CB -0.196 28.535 28.738 -0.012 0.000 0.969 169 Q HN 0.150 nan 8.270 nan 0.000 0.504 170 I N 0.000 120.543 120.570 -0.045 0.000 2.984 170 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 170 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 170 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 170 I HN 0.000 nan 8.210 nan 0.000 0.494