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 3koq_1_B DATA FIRST_RESID 2 DATA SEQUENCE NFVELAKKRY SCRNYQDRKV EKEKLEKVLD VARIAPTGGN RQPQRLIVIQ DATA SEQUENCE EKEGINKLSK AANIYDAPLA ILVCGDKDKV WTRPFDGKQL TDIDTSIVTD DATA SEQUENCE HXXLQATELG LASVWVCYFN PDIIREEFSL PDNLEPINIL LXGYESKIPE DATA SEQUENCE SPERHEKTRV PLSEIVSYET L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.542 175.510 0.054 0.000 1.280 2 N CA 0.000 53.083 53.050 0.054 0.000 0.885 2 N CB 0.000 38.521 38.487 0.056 0.000 1.341 3 F N 0.518 120.463 119.950 -0.010 0.000 2.095 3 F HA -0.058 4.467 4.527 -0.003 0.000 0.298 3 F C 2.011 177.803 175.800 -0.014 0.000 1.104 3 F CA 2.057 60.048 58.000 -0.015 0.000 1.232 3 F CB -0.215 38.772 39.000 -0.021 0.000 0.987 3 F HN 0.369 nan 8.300 nan 0.000 0.475 4 V N 0.459 120.325 119.914 -0.081 0.000 2.490 4 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 4 V C 2.209 178.188 176.094 -0.192 0.000 1.061 4 V CA 2.177 64.382 62.300 -0.159 0.000 1.064 4 V CB -0.390 31.415 31.823 -0.029 0.000 0.670 4 V HN 0.335 nan 8.190 nan 0.000 0.461 5 E N -0.361 119.764 120.200 -0.125 0.000 2.107 5 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 5 E C 2.025 178.553 176.600 -0.120 0.000 0.982 5 E CA 1.112 57.458 56.400 -0.090 0.000 0.809 5 E CB -0.378 29.298 29.700 -0.040 0.000 0.756 5 E HN 0.541 nan 8.360 nan 0.000 0.459 6 L N 1.224 122.336 121.223 -0.186 0.000 2.012 6 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 6 L C 2.220 178.938 176.870 -0.254 0.000 1.073 6 L CA 2.183 56.904 54.840 -0.199 0.000 0.748 6 L CB -0.746 41.175 42.059 -0.230 0.000 0.891 6 L HN 0.046 nan 8.230 nan 0.000 0.431 7 A N -0.978 121.563 122.820 -0.464 0.000 1.930 7 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 7 A C 2.315 179.801 177.584 -0.164 0.000 1.175 7 A CA 1.802 53.616 52.037 -0.372 0.000 0.627 7 A CB -0.472 18.198 19.000 -0.549 0.000 0.815 7 A HN 0.508 nan 8.150 nan 0.000 0.443 8 K N 0.091 120.402 120.400 -0.149 0.000 2.097 8 K HA -0.154 4.164 4.320 -0.002 0.000 0.205 8 K C 2.114 178.795 176.600 0.136 0.000 1.050 8 K CA 1.667 57.951 56.287 -0.005 0.000 0.938 8 K CB -0.121 32.369 32.500 -0.017 0.000 0.718 8 K HN 0.713 nan 8.250 nan 0.000 0.442 9 K N 0.973 121.407 120.400 0.056 0.000 2.228 9 K HA -0.043 4.276 4.320 -0.002 0.000 0.202 9 K C 0.935 177.640 176.600 0.175 0.000 1.051 9 K CA 0.192 56.535 56.287 0.095 0.000 0.960 9 K CB 0.009 32.540 32.500 0.051 0.000 0.743 9 K HN -0.112 nan 8.250 nan 0.000 0.458 10 R N 1.344 121.912 120.500 0.114 0.000 2.504 10 R HA -0.071 4.268 4.340 -0.002 0.000 0.291 10 R C -1.112 175.314 176.300 0.210 0.000 0.974 10 R CA 0.442 56.610 56.100 0.113 0.000 1.077 10 R CB 0.115 30.441 30.300 0.044 0.000 0.926 10 R HN 0.334 nan 8.270 nan 0.000 0.407 11 Y N -0.599 119.719 120.300 0.030 0.000 2.644 11 Y HA 0.402 4.951 4.550 -0.002 0.000 0.338 11 Y C -1.107 174.806 175.900 0.022 0.000 1.119 11 Y CA -1.243 56.867 58.100 0.017 0.000 1.060 11 Y CB 0.860 39.306 38.460 -0.024 0.000 1.294 11 Y HN 0.324 nan 8.280 nan 0.000 0.472 12 S N 1.588 117.242 115.700 -0.077 0.000 2.422 12 S HA 0.272 4.741 4.470 -0.002 0.000 0.283 12 S C -0.575 173.898 174.600 -0.211 0.000 1.163 12 S CA -0.516 57.606 58.200 -0.130 0.000 1.054 12 S CB -0.233 62.975 63.200 0.013 0.000 0.967 12 S HN 0.793 nan 8.310 nan 0.000 0.499 13 C N 5.546 124.609 119.300 -0.395 0.000 2.307 13 C HA 0.500 4.959 4.460 -0.002 0.000 0.340 13 C C 1.084 175.862 174.990 -0.354 0.000 1.275 13 C CA -0.646 58.143 59.018 -0.381 0.000 1.811 13 C CB -0.405 26.978 27.740 -0.596 0.000 2.372 13 C HN 0.989 nan 8.230 nan 0.000 0.531 14 R N 3.261 123.515 120.500 -0.411 0.000 2.596 14 R HA 0.287 4.626 4.340 -0.002 0.000 0.369 14 R C -0.417 175.718 176.300 -0.274 0.000 1.042 14 R CA -0.115 55.631 56.100 -0.589 0.000 1.120 14 R CB 0.057 29.815 30.300 -0.903 0.000 1.353 14 R HN 0.658 nan 8.270 nan 0.000 0.564 15 N N 0.443 118.941 118.700 -0.336 0.000 2.542 15 N HA 0.163 4.901 4.740 -0.002 0.000 0.288 15 N C -1.873 173.447 175.510 -0.317 0.000 1.115 15 N CA -0.314 52.648 53.050 -0.146 0.000 0.924 15 N CB 1.234 39.677 38.487 -0.074 0.000 1.526 15 N HN -0.068 nan 8.380 nan 0.000 0.515 16 Y N 0.744 121.087 120.300 0.072 0.000 2.485 16 Y HA 0.376 4.925 4.550 -0.003 0.000 0.345 16 Y C 0.862 176.814 175.900 0.087 0.000 0.998 16 Y CA -0.594 57.554 58.100 0.080 0.000 1.059 16 Y CB 1.514 40.020 38.460 0.077 0.000 1.234 16 Y HN 0.296 nan 8.280 nan 0.000 0.461 17 Q N 1.038 120.985 119.800 0.245 0.000 2.584 17 Q HA -0.032 4.307 4.340 -0.002 0.000 0.235 17 Q C 0.065 176.175 176.000 0.183 0.000 1.079 17 Q CA -0.105 55.808 55.803 0.183 0.000 0.977 17 Q CB 0.589 29.426 28.738 0.165 0.000 1.293 17 Q HN 0.657 nan 8.270 nan 0.000 0.553 18 D N 0.339 120.811 120.400 0.119 0.000 2.264 18 D HA -0.084 4.554 4.640 -0.002 0.000 0.208 18 D C 0.269 176.629 176.300 0.099 0.000 0.966 18 D CA 0.672 54.729 54.000 0.095 0.000 0.864 18 D CB 0.010 40.847 40.800 0.061 0.000 0.933 18 D HN 0.314 nan 8.370 nan 0.000 0.499 19 R N 1.661 122.225 120.500 0.108 0.000 2.523 19 R HA -0.068 4.270 4.340 -0.002 0.000 0.281 19 R C 0.074 176.482 176.300 0.179 0.000 0.969 19 R CA 0.175 56.335 56.100 0.100 0.000 1.093 19 R CB 0.394 30.706 30.300 0.019 0.000 0.917 19 R HN -0.240 nan 8.270 nan 0.000 0.408 20 K N 2.814 123.289 120.400 0.125 0.000 2.168 20 K HA 0.137 4.456 4.320 -0.002 0.000 0.258 20 K C -0.426 176.292 176.600 0.197 0.000 1.010 20 K CA -0.478 55.883 56.287 0.123 0.000 0.929 20 K CB 1.087 33.628 32.500 0.068 0.000 0.998 20 K HN 0.332 nan 8.250 nan 0.000 0.479 21 V N 2.883 122.875 119.914 0.131 0.000 2.470 21 V HA -0.003 4.116 4.120 -0.002 0.000 0.276 21 V C 0.336 176.487 176.094 0.096 0.000 1.040 21 V CA -0.332 62.040 62.300 0.120 0.000 1.008 21 V CB 0.212 32.034 31.823 -0.002 0.000 0.990 21 V HN 0.557 nan 8.190 nan 0.000 0.477 22 E N 3.413 123.689 120.200 0.127 0.000 2.413 22 E HA 0.031 4.380 4.350 -0.002 0.000 0.263 22 E C 1.130 177.757 176.600 0.046 0.000 1.015 22 E CA 0.002 56.450 56.400 0.080 0.000 0.916 22 E CB 0.456 30.209 29.700 0.088 0.000 0.947 22 E HN 0.581 nan 8.360 nan 0.000 0.440 23 K N 2.321 122.740 120.400 0.031 0.000 2.089 23 K HA -0.302 4.017 4.320 -0.002 0.000 0.210 23 K C 1.011 177.621 176.600 0.016 0.000 1.048 23 K CA 1.760 58.057 56.287 0.018 0.000 0.926 23 K CB 0.142 32.651 32.500 0.014 0.000 0.714 23 K HN 0.386 nan 8.250 nan 0.000 0.448 24 E N 0.600 120.814 120.200 0.023 0.000 2.110 24 E HA -0.134 4.214 4.350 -0.002 0.000 0.193 24 E C 1.785 178.398 176.600 0.021 0.000 0.988 24 E CA 1.336 57.749 56.400 0.021 0.000 0.804 24 E CB 0.059 29.774 29.700 0.026 0.000 0.745 24 E HN 0.332 nan 8.360 nan 0.000 0.458 25 K N -0.047 120.370 120.400 0.028 0.000 2.076 25 K HA -0.020 4.298 4.320 -0.002 0.000 0.204 25 K C 2.066 178.666 176.600 0.000 0.000 1.051 25 K CA 0.619 56.917 56.287 0.019 0.000 0.949 25 K CB -0.237 32.281 32.500 0.029 0.000 0.726 25 K HN 0.044 nan 8.250 nan 0.000 0.443 26 L N 2.478 123.699 121.223 -0.004 0.000 2.043 26 L HA -0.220 4.118 4.340 -0.002 0.000 0.212 26 L C 1.838 178.699 176.870 -0.014 0.000 1.075 26 L CA 1.883 56.712 54.840 -0.018 0.000 0.752 26 L CB -0.366 41.682 42.059 -0.018 0.000 0.891 26 L HN 0.167 nan 8.230 nan 0.000 0.432 27 E N -0.563 119.634 120.200 -0.005 0.000 2.110 27 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 27 E C 2.135 178.734 176.600 -0.001 0.000 0.988 27 E CA 1.315 57.713 56.400 -0.004 0.000 0.804 27 E CB -0.144 29.556 29.700 0.001 0.000 0.745 27 E HN 0.556 nan 8.360 nan 0.000 0.458 28 K N 0.580 120.982 120.400 0.004 0.000 2.057 28 K HA -0.114 4.204 4.320 -0.002 0.000 0.207 28 K C 2.226 178.830 176.600 0.007 0.000 1.049 28 K CA 1.084 57.376 56.287 0.008 0.000 0.931 28 K CB -0.075 32.432 32.500 0.012 0.000 0.714 28 K HN -0.019 nan 8.250 nan 0.000 0.440 29 V N 1.980 121.892 119.914 -0.003 0.000 2.295 29 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 29 V C 2.239 178.328 176.094 -0.008 0.000 1.049 29 V CA 1.607 63.902 62.300 -0.008 0.000 1.024 29 V CB -0.449 31.357 31.823 -0.029 0.000 0.648 29 V HN 0.275 nan 8.190 nan 0.000 0.447 30 L N -0.238 120.975 121.223 -0.017 0.000 2.083 30 L HA -0.186 4.152 4.340 -0.002 0.000 0.209 30 L C 2.414 179.281 176.870 -0.006 0.000 1.083 30 L CA 1.441 56.269 54.840 -0.020 0.000 0.752 30 L CB -0.848 41.196 42.059 -0.024 0.000 0.899 30 L HN 0.344 nan 8.230 nan 0.000 0.433 31 D N 0.106 120.508 120.400 0.004 0.000 2.133 31 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 31 D C 2.203 178.520 176.300 0.027 0.000 0.997 31 D CA 1.910 55.917 54.000 0.012 0.000 0.840 31 D CB -0.252 40.557 40.800 0.015 0.000 0.947 31 D HN 0.369 nan 8.370 nan 0.000 0.452 32 V N -1.191 118.750 119.914 0.046 0.000 2.970 32 V HA 0.079 4.198 4.120 -0.002 0.000 0.260 32 V C 2.206 178.344 176.094 0.074 0.000 1.100 32 V CA 1.328 63.688 62.300 0.099 0.000 1.122 32 V CB -0.749 31.163 31.823 0.148 0.000 0.721 32 V HN 0.093 nan 8.190 nan 0.000 0.483 33 A N 1.172 124.003 122.820 0.019 0.000 1.972 33 A HA -0.168 4.150 4.320 -0.002 0.000 0.219 33 A C 2.483 180.043 177.584 -0.041 0.000 1.169 33 A CA 1.966 53.987 52.037 -0.026 0.000 0.635 33 A CB -0.564 18.412 19.000 -0.040 0.000 0.810 33 A HN 0.659 nan 8.150 nan 0.000 0.446 34 R N -0.545 119.943 120.500 -0.020 0.000 2.075 34 R HA 0.002 4.340 4.340 -0.002 0.000 0.226 34 R C 1.616 177.905 176.300 -0.018 0.000 1.114 34 R CA 1.254 57.342 56.100 -0.020 0.000 0.972 34 R CB -0.216 30.077 30.300 -0.011 0.000 0.869 34 R HN 0.370 nan 8.270 nan 0.000 0.437 35 I N 2.050 122.625 120.570 0.007 0.000 2.394 35 I HA -0.022 4.147 4.170 -0.002 0.000 0.251 35 I C 1.174 177.291 176.117 0.000 0.000 1.136 35 I CA 0.601 61.917 61.300 0.026 0.000 1.425 35 I CB -1.491 36.552 38.000 0.071 0.000 1.079 35 I HN 0.184 nan 8.210 nan 0.000 0.425 36 A N 3.603 126.370 122.820 -0.090 0.000 2.561 36 A HA 0.159 4.478 4.320 -0.002 0.000 0.234 36 A C -1.957 175.517 177.584 -0.183 0.000 1.055 36 A CA -0.499 51.328 52.037 -0.351 0.000 0.756 36 A CB -0.867 17.774 19.000 -0.599 0.000 0.986 36 A HN 0.104 nan 8.150 nan 0.000 0.505 37 P HA 0.398 nan 4.420 nan 0.000 0.276 37 P C -0.338 176.914 177.300 -0.080 0.000 1.244 37 P CA 0.000 63.051 63.100 -0.082 0.000 0.801 37 P CB 1.256 32.927 31.700 -0.048 0.000 1.006 38 T N -2.936 111.587 114.554 -0.051 0.000 2.896 38 T HA 0.608 4.957 4.350 -0.002 0.000 0.297 38 T C 0.227 174.912 174.700 -0.025 0.000 1.108 38 T CA -0.893 61.190 62.100 -0.028 0.000 1.004 38 T CB 1.031 69.888 68.868 -0.020 0.000 1.159 38 T HN 0.429 nan 8.240 nan 0.000 0.499 39 G N -0.531 108.268 108.800 -0.002 0.000 2.272 39 G HA2 0.422 4.381 3.960 -0.002 0.000 0.247 39 G HA3 0.422 4.381 3.960 -0.002 0.000 0.247 39 G C 1.296 176.150 174.900 -0.077 0.000 1.272 39 G CA 0.121 45.201 45.100 -0.033 0.000 0.921 39 G HN 2.118 nan 8.290 nan 0.000 0.495 40 G N 2.311 111.020 108.800 -0.153 0.000 2.166 40 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.260 40 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.260 40 G C 0.849 175.699 174.900 -0.084 0.000 0.986 40 G CA 0.889 45.894 45.100 -0.159 0.000 0.683 40 G HN 1.868 nan 8.290 nan 0.000 0.527 41 N N -1.218 117.445 118.700 -0.061 0.000 2.708 41 N HA -0.215 4.523 4.740 -0.002 0.000 0.249 41 N C 1.687 177.183 175.510 -0.023 0.000 1.097 41 N CA 1.563 54.590 53.050 -0.039 0.000 0.710 41 N CB -0.362 38.101 38.487 -0.040 0.000 1.032 41 N HN 0.665 nan 8.380 nan 0.000 0.551 42 R N 0.390 120.883 120.500 -0.011 0.000 2.189 42 R HA -0.006 4.333 4.340 -0.002 0.000 0.223 42 R C 0.275 176.581 176.300 0.009 0.000 1.092 42 R CA 0.881 56.988 56.100 0.012 0.000 0.989 42 R CB -0.257 30.070 30.300 0.047 0.000 0.876 42 R HN 0.638 nan 8.270 nan 0.000 0.457 43 Q N 0.159 119.959 119.800 -0.001 0.000 2.437 43 Q HA -0.135 4.204 4.340 -0.002 0.000 0.354 43 Q C -1.757 174.243 176.000 -0.000 0.000 1.402 43 Q CA 0.232 56.030 55.803 -0.007 0.000 1.020 43 Q CB -0.598 28.132 28.738 -0.013 0.000 1.220 43 Q HN 0.337 nan 8.270 nan 0.000 0.368 44 P HA -0.120 nan 4.420 nan 0.000 0.255 44 P C 0.001 177.302 177.300 0.002 0.000 1.248 44 P CA 0.546 63.654 63.100 0.014 0.000 0.807 44 P CB 0.240 31.959 31.700 0.032 0.000 1.150 45 Q N 1.423 121.217 119.800 -0.010 0.000 2.332 45 Q HA 0.203 4.541 4.340 -0.002 0.000 0.263 45 Q C -0.562 175.419 176.000 -0.031 0.000 0.979 45 Q CA 0.205 55.994 55.803 -0.024 0.000 0.885 45 Q CB 1.016 29.732 28.738 -0.037 0.000 1.218 45 Q HN -0.096 nan 8.270 nan 0.000 0.405 46 R N 2.664 123.140 120.500 -0.041 0.000 2.502 46 R HA 0.475 4.814 4.340 -0.002 0.000 0.298 46 R C -1.884 174.371 176.300 -0.075 0.000 1.018 46 R CA -0.478 55.594 56.100 -0.047 0.000 0.899 46 R CB 0.769 31.049 30.300 -0.034 0.000 1.181 46 R HN 0.598 nan 8.270 nan 0.000 0.444 47 L N 5.324 126.498 121.223 -0.081 0.000 2.325 47 L HA 0.608 4.946 4.340 -0.002 0.000 0.278 47 L C -0.403 176.397 176.870 -0.116 0.000 1.023 47 L CA -0.438 54.335 54.840 -0.111 0.000 0.811 47 L CB 1.793 43.792 42.059 -0.100 0.000 1.249 47 L HN 0.608 nan 8.230 nan 0.000 0.431 48 I N 3.074 123.545 120.570 -0.165 0.000 2.411 48 I HA 0.324 4.493 4.170 -0.002 0.000 0.284 48 I C -0.629 175.389 176.117 -0.165 0.000 1.012 48 I CA -0.834 60.369 61.300 -0.162 0.000 1.119 48 I CB 1.854 39.711 38.000 -0.239 0.000 1.261 48 I HN 0.141 nan 8.210 nan 0.000 0.448 49 V N 7.690 127.540 119.914 -0.107 0.000 2.488 49 V HA 0.285 4.404 4.120 -0.002 0.000 0.277 49 V C 0.166 176.217 176.094 -0.073 0.000 1.046 49 V CA 0.085 62.329 62.300 -0.093 0.000 0.986 49 V CB 1.212 32.997 31.823 -0.064 0.000 0.989 49 V HN 0.466 nan 8.190 nan 0.000 0.475 50 I N 5.598 126.120 120.570 -0.080 0.000 2.448 50 I HA 0.343 4.512 4.170 -0.002 0.000 0.281 50 I C 0.451 176.545 176.117 -0.039 0.000 1.027 50 I CA -0.016 61.261 61.300 -0.040 0.000 1.111 50 I CB 1.423 39.398 38.000 -0.042 0.000 1.236 50 I HN 0.790 nan 8.210 nan 0.000 0.452 51 Q N 3.631 123.421 119.800 -0.018 0.000 2.073 51 Q HA 0.408 4.746 4.340 -0.002 0.000 0.215 51 Q C -0.426 175.570 176.000 -0.006 0.000 0.776 51 Q CA -0.410 55.380 55.803 -0.021 0.000 1.008 51 Q CB 0.964 29.689 28.738 -0.022 0.000 1.196 51 Q HN 0.550 nan 8.270 nan 0.000 0.458 52 E N 1.064 121.266 120.200 0.004 0.000 2.249 52 E HA 0.241 4.590 4.350 -0.002 0.000 0.263 52 E C -0.207 176.396 176.600 0.006 0.000 0.950 52 E CA -0.609 55.794 56.400 0.006 0.000 0.827 52 E CB 2.034 31.738 29.700 0.007 0.000 1.220 52 E HN 0.044 nan 8.360 nan 0.000 0.411 53 K N 1.204 121.605 120.400 0.001 0.000 2.032 53 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 53 K C 1.524 178.119 176.600 -0.008 0.000 1.048 53 K CA 1.598 57.883 56.287 -0.003 0.000 0.927 53 K CB 0.139 32.636 32.500 -0.006 0.000 0.712 53 K HN 0.413 nan 8.250 nan 0.000 0.441 54 E N -0.411 119.780 120.200 -0.015 0.000 2.051 54 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 54 E C 2.064 178.640 176.600 -0.040 0.000 0.991 54 E CA 1.433 57.810 56.400 -0.038 0.000 0.799 54 E CB -0.248 29.422 29.700 -0.050 0.000 0.748 54 E HN 0.599 nan 8.360 nan 0.000 0.449 55 G N 1.445 110.252 108.800 0.012 0.000 2.408 55 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.217 55 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.217 55 G C 1.603 176.585 174.900 0.137 0.000 1.150 55 G CA 0.239 45.412 45.100 0.121 0.000 0.776 55 G HN 0.108 nan 8.290 nan 0.000 0.542 56 I N 1.559 122.162 120.570 0.055 0.000 2.252 56 I HA -0.104 4.065 4.170 -0.002 0.000 0.245 56 I C 2.223 178.349 176.117 0.015 0.000 1.102 56 I CA 0.954 62.269 61.300 0.025 0.000 1.385 56 I CB -0.874 37.125 38.000 -0.002 0.000 1.064 56 I HN 0.104 nan 8.210 nan 0.000 0.414 57 N N 1.230 119.929 118.700 -0.001 0.000 2.244 57 N HA -0.148 4.590 4.740 -0.002 0.000 0.183 57 N C 1.769 177.265 175.510 -0.024 0.000 1.016 57 N CA 1.005 54.044 53.050 -0.018 0.000 0.866 57 N CB -0.160 38.310 38.487 -0.028 0.000 0.980 57 N HN 0.401 nan 8.380 nan 0.000 0.430 58 K N 0.642 121.020 120.400 -0.037 0.000 2.026 58 K HA 0.001 4.320 4.320 -0.002 0.000 0.208 58 K C 2.069 178.708 176.600 0.064 0.000 1.048 58 K CA 0.723 56.967 56.287 -0.071 0.000 0.929 58 K CB -0.198 32.097 32.500 -0.341 0.000 0.713 58 K HN 0.112 nan 8.250 nan 0.000 0.439 59 L N 1.099 122.409 121.223 0.144 0.000 2.042 59 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 59 L C 2.545 179.429 176.870 0.023 0.000 1.076 59 L CA 1.621 56.517 54.840 0.093 0.000 0.749 59 L CB -0.664 41.415 42.059 0.033 0.000 0.893 59 L HN 0.299 nan 8.230 nan 0.000 0.432 60 S N -0.992 114.707 115.700 -0.001 0.000 2.515 60 S HA -0.108 4.360 4.470 -0.002 0.000 0.231 60 S C 1.763 176.348 174.600 -0.025 0.000 0.987 60 S CA 0.435 58.617 58.200 -0.031 0.000 0.936 60 S CB -0.189 62.989 63.200 -0.037 0.000 0.766 60 S HN 0.384 nan 8.310 nan 0.000 0.528 61 K N 1.170 121.565 120.400 -0.008 0.000 2.148 61 K HA 0.158 4.477 4.320 -0.002 0.000 0.204 61 K C 2.187 178.795 176.600 0.013 0.000 1.050 61 K CA 1.128 57.412 56.287 -0.005 0.000 0.942 61 K CB -0.252 32.242 32.500 -0.009 0.000 0.724 61 K HN 0.529 nan 8.250 nan 0.000 0.446 62 A N 0.536 123.379 122.820 0.040 0.000 2.115 62 A HA 0.412 4.731 4.320 -0.002 0.000 0.211 62 A C 0.639 178.270 177.584 0.077 0.000 1.169 62 A CA 0.523 52.612 52.037 0.087 0.000 0.787 62 A CB 0.404 19.493 19.000 0.147 0.000 0.858 62 A HN 0.225 nan 8.150 nan 0.000 0.474 63 A N -0.749 122.078 122.820 0.012 0.000 2.610 63 A HA 0.550 4.868 4.320 -0.002 0.000 0.291 63 A C -1.385 176.119 177.584 -0.133 0.000 1.086 63 A CA -0.630 51.388 52.037 -0.033 0.000 0.677 63 A CB 0.408 19.452 19.000 0.073 0.000 1.278 63 A HN 0.040 nan 8.150 nan 0.000 0.414 64 N N 0.750 119.308 118.700 -0.238 0.000 2.415 64 N HA 0.300 5.039 4.740 -0.002 0.000 0.246 64 N C 0.252 175.414 175.510 -0.580 0.000 1.078 64 N CA -0.342 52.456 53.050 -0.421 0.000 0.942 64 N CB 0.460 38.634 38.487 -0.522 0.000 1.140 64 N HN 0.691 nan 8.380 nan 0.000 0.501 65 I N 1.319 121.655 120.570 -0.390 0.000 3.928 65 I HA 0.320 4.489 4.170 -0.002 0.000 0.335 65 I C -0.417 175.660 176.117 -0.067 0.000 1.325 65 I CA -0.539 60.636 61.300 -0.207 0.000 1.107 65 I CB -0.956 36.986 38.000 -0.096 0.000 1.014 65 I HN 0.251 nan 8.210 nan 0.000 0.400 66 Y N 1.277 121.621 120.300 0.073 0.000 3.721 66 Y HA -0.298 4.251 4.550 -0.002 0.000 0.218 66 Y C 0.540 176.529 175.900 0.147 0.000 1.188 66 Y CA 0.677 58.858 58.100 0.136 0.000 1.607 66 Y CB -2.953 35.654 38.460 0.245 0.000 1.496 66 Y HN 0.506 nan 8.280 nan 0.000 0.626 67 D N -2.759 117.723 120.400 0.136 0.000 2.882 67 D HA -0.186 4.453 4.640 -0.002 0.000 0.229 67 D C 0.761 177.090 176.300 0.048 0.000 1.167 67 D CA 1.137 55.192 54.000 0.093 0.000 0.759 67 D CB -1.019 39.852 40.800 0.119 0.000 1.088 67 D HN 0.793 nan 8.370 nan 0.000 0.425 68 A N 0.788 123.560 122.820 -0.079 0.000 2.531 68 A HA 0.291 4.610 4.320 -0.002 0.000 0.236 68 A C -0.486 176.968 177.584 -0.218 0.000 1.062 68 A CA -0.429 51.357 52.037 -0.418 0.000 0.760 68 A CB 0.466 19.083 19.000 -0.638 0.000 0.995 68 A HN 0.007 nan 8.150 nan 0.000 0.501 69 P HA 0.074 nan 4.420 nan 0.000 0.236 69 P C -0.089 177.156 177.300 -0.092 0.000 1.177 69 P CA 0.564 63.617 63.100 -0.078 0.000 0.773 69 P CB 0.227 31.923 31.700 -0.007 0.000 0.878 70 L N -0.226 120.904 121.223 -0.155 0.000 2.445 70 L HA 0.773 5.112 4.340 -0.002 0.000 0.262 70 L C -1.822 174.952 176.870 -0.160 0.000 0.974 70 L CA -1.051 53.711 54.840 -0.130 0.000 0.822 70 L CB 1.881 43.870 42.059 -0.117 0.000 1.339 70 L HN -0.156 nan 8.230 nan 0.000 0.409 71 A N 5.275 128.013 122.820 -0.137 0.000 2.486 71 A HA 0.807 5.126 4.320 -0.002 0.000 0.300 71 A C -1.331 176.153 177.584 -0.166 0.000 1.048 71 A CA -0.495 51.448 52.037 -0.157 0.000 0.696 71 A CB 1.467 20.376 19.000 -0.152 0.000 1.278 71 A HN 0.575 nan 8.150 nan 0.000 0.405 72 I N 2.476 122.931 120.570 -0.191 0.000 2.382 72 I HA 0.273 4.442 4.170 -0.002 0.000 0.286 72 I C -0.730 175.227 176.117 -0.266 0.000 1.002 72 I CA -0.762 60.414 61.300 -0.207 0.000 1.135 72 I CB 1.663 39.554 38.000 -0.180 0.000 1.288 72 I HN 0.583 nan 8.210 nan 0.000 0.448 73 L N 8.877 129.912 121.223 -0.314 0.000 2.325 73 L HA 0.314 4.653 4.340 -0.002 0.000 0.284 73 L C -0.393 176.305 176.870 -0.286 0.000 1.089 73 L CA 0.079 54.693 54.840 -0.377 0.000 0.836 73 L CB 0.915 42.650 42.059 -0.540 0.000 1.184 73 L HN 0.329 nan 8.230 nan 0.000 0.444 74 V N 5.657 125.421 119.914 -0.250 0.000 2.334 74 V HA 0.303 4.422 4.120 -0.002 0.000 0.267 74 V C 0.173 176.197 176.094 -0.115 0.000 1.040 74 V CA -0.515 61.679 62.300 -0.176 0.000 0.866 74 V CB 0.471 32.184 31.823 -0.182 0.000 1.019 74 V HN 0.885 nan 8.190 nan 0.000 0.468 75 C N 3.564 122.807 119.300 -0.095 0.000 2.358 75 C HA 0.876 5.335 4.460 -0.002 0.000 0.354 75 C C 1.017 175.997 174.990 -0.017 0.000 1.183 75 C CA -0.643 58.348 59.018 -0.044 0.000 2.150 75 C CB 1.226 28.937 27.740 -0.048 0.000 2.361 75 C HN 0.984 nan 8.230 nan 0.000 0.535 76 G N 0.469 109.276 108.800 0.011 0.000 2.416 76 G HA2 0.483 4.442 3.960 -0.002 0.000 0.324 76 G HA3 0.483 4.442 3.960 -0.002 0.000 0.324 76 G C -1.315 173.597 174.900 0.020 0.000 1.194 76 G CA 0.033 45.145 45.100 0.020 0.000 0.922 76 G HN 0.729 nan 8.290 nan 0.000 0.467 77 D N 1.796 122.207 120.400 0.018 0.000 2.411 77 D HA 0.167 4.806 4.640 -0.002 0.000 0.225 77 D C 1.227 177.543 176.300 0.026 0.000 1.156 77 D CA -0.330 53.682 54.000 0.019 0.000 0.874 77 D CB 1.154 41.963 40.800 0.014 0.000 1.034 77 D HN 0.343 nan 8.370 nan 0.000 0.502 78 K N 1.862 122.277 120.400 0.024 0.000 2.360 78 K HA -0.094 4.225 4.320 -0.002 0.000 0.201 78 K C 0.573 177.187 176.600 0.023 0.000 1.046 78 K CA 0.708 57.009 56.287 0.023 0.000 0.945 78 K CB 0.435 32.945 32.500 0.017 0.000 0.750 78 K HN 0.345 nan 8.250 nan 0.000 0.464 79 D N 0.362 120.776 120.400 0.023 0.000 2.347 79 D HA -0.022 4.616 4.640 -0.002 0.000 0.213 79 D C 1.186 177.506 176.300 0.033 0.000 0.985 79 D CA 0.922 54.937 54.000 0.024 0.000 0.879 79 D CB 0.380 41.191 40.800 0.019 0.000 0.919 79 D HN 0.184 nan 8.370 nan 0.000 0.526 80 K N -0.310 120.112 120.400 0.038 0.000 2.387 80 K HA 0.127 4.446 4.320 -0.002 0.000 0.197 80 K C 0.700 177.344 176.600 0.073 0.000 1.127 80 K CA -0.131 56.184 56.287 0.047 0.000 0.950 80 K CB 1.140 33.660 32.500 0.033 0.000 1.017 80 K HN -0.119 nan 8.250 nan 0.000 0.519 81 V N 1.798 121.757 119.914 0.075 0.000 2.999 81 V HA -0.064 4.054 4.120 -0.002 0.000 0.307 81 V C -0.653 175.550 176.094 0.183 0.000 1.084 81 V CA -0.189 62.177 62.300 0.111 0.000 1.155 81 V CB 0.375 32.248 31.823 0.084 0.000 0.975 81 V HN 0.267 nan 8.190 nan 0.000 0.490 82 W N 5.276 126.581 121.300 0.009 0.000 2.216 82 W HA 0.371 5.031 4.660 -0.000 0.000 0.326 82 W C 0.123 176.652 176.519 0.017 0.000 1.319 82 W CA -0.252 57.100 57.345 0.012 0.000 1.213 82 W CB 0.425 29.893 29.460 0.012 0.000 1.171 82 W HN 0.636 nan 8.180 nan 0.000 0.557 83 T N 7.544 121.853 114.554 -0.409 0.000 2.756 83 T HA 0.248 4.597 4.350 -0.002 0.000 0.290 83 T C -0.156 173.799 174.700 -1.242 0.000 0.985 83 T CA -0.778 60.965 62.100 -0.595 0.000 0.955 83 T CB 0.687 69.383 68.868 -0.287 0.000 0.930 83 T HN 0.387 nan 8.240 nan 0.000 0.451 84 R N 4.385 124.094 120.500 -1.318 0.000 2.404 84 R HA 0.118 4.456 4.340 -0.002 0.000 0.315 84 R C -1.857 174.158 176.300 -0.475 0.000 1.032 84 R CA -1.450 53.874 56.100 -1.292 0.000 0.992 84 R CB 0.335 30.151 30.300 -0.807 0.000 0.959 84 R HN 0.314 nan 8.270 nan 0.000 0.428 85 P HA -0.176 nan 4.420 nan 0.000 0.218 85 P C 0.603 177.889 177.300 -0.023 0.000 1.148 85 P CA 0.915 63.962 63.100 -0.088 0.000 0.822 85 P CB -0.036 31.678 31.700 0.024 0.000 0.784 86 F N 1.768 121.671 119.950 -0.078 0.000 2.095 86 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 86 F C 1.206 176.971 175.800 -0.058 0.000 1.104 86 F CA 2.158 60.133 58.000 -0.043 0.000 1.232 86 F CB -0.204 38.788 39.000 -0.014 0.000 0.987 86 F HN 0.001 nan 8.300 nan 0.000 0.475 87 D N -2.302 118.101 120.400 0.006 0.000 2.520 87 D HA 0.197 4.836 4.640 -0.002 0.000 0.223 87 D C 1.509 177.754 176.300 -0.092 0.000 1.186 87 D CA 0.660 54.619 54.000 -0.069 0.000 0.821 87 D CB -0.251 40.609 40.800 0.100 0.000 1.072 87 D HN 0.361 nan 8.370 nan 0.000 0.518 88 G N 1.514 110.238 108.800 -0.127 0.000 2.155 88 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.257 88 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.257 88 G C 0.199 175.016 174.900 -0.138 0.000 0.983 88 G CA 0.475 45.491 45.100 -0.140 0.000 0.676 88 G HN 0.695 nan 8.290 nan 0.000 0.528 89 K N 0.735 121.052 120.400 -0.140 0.000 2.368 89 K HA 0.428 4.747 4.320 -0.002 0.000 0.282 89 K C 0.517 177.019 176.600 -0.162 0.000 1.035 89 K CA -0.122 56.099 56.287 -0.110 0.000 0.973 89 K CB 0.311 32.774 32.500 -0.062 0.000 0.957 89 K HN 0.437 nan 8.250 nan 0.000 0.474 90 Q N 3.235 122.980 119.800 -0.092 0.000 2.226 90 Q HA 0.215 4.554 4.340 -0.002 0.000 0.256 90 Q C -0.087 175.919 176.000 0.010 0.000 0.962 90 Q CA -0.869 54.894 55.803 -0.066 0.000 0.887 90 Q CB 1.341 30.057 28.738 -0.036 0.000 1.282 90 Q HN 0.535 nan 8.270 nan 0.000 0.449 91 L N 1.661 122.927 121.223 0.072 0.000 2.645 91 L HA 0.023 4.361 4.340 -0.002 0.000 0.234 91 L C 1.485 178.408 176.870 0.089 0.000 1.165 91 L CA 0.911 55.820 54.840 0.115 0.000 0.944 91 L CB -0.560 41.617 42.059 0.196 0.000 1.149 91 L HN 0.766 nan 8.230 nan 0.000 0.446 92 T N -1.168 113.426 114.554 0.066 0.000 2.635 92 T HA -0.203 4.145 4.350 -0.002 0.000 0.267 92 T C 1.349 176.092 174.700 0.072 0.000 1.040 92 T CA 1.874 64.011 62.100 0.062 0.000 1.156 92 T CB -0.085 68.812 68.868 0.049 0.000 0.863 92 T HN 0.296 nan 8.240 nan 0.000 0.430 93 D N 0.577 121.023 120.400 0.077 0.000 2.183 93 D HA 0.079 4.718 4.640 -0.002 0.000 0.203 93 D C 2.074 178.440 176.300 0.110 0.000 0.969 93 D CA 0.466 54.525 54.000 0.099 0.000 0.842 93 D CB -0.345 40.506 40.800 0.085 0.000 0.957 93 D HN 0.370 nan 8.370 nan 0.000 0.484 94 I N 0.990 121.615 120.570 0.091 0.000 2.133 94 I HA -0.233 3.936 4.170 -0.002 0.000 0.238 94 I C 1.921 178.090 176.117 0.086 0.000 1.074 94 I CA 1.100 62.455 61.300 0.090 0.000 1.342 94 I CB -0.126 37.925 38.000 0.083 0.000 1.053 94 I HN -0.140 nan 8.210 nan 0.000 0.404 95 D N 0.572 121.015 120.400 0.072 0.000 2.104 95 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 95 D C 2.320 178.642 176.300 0.037 0.000 0.994 95 D CA 2.276 56.302 54.000 0.044 0.000 0.830 95 D CB -0.505 40.321 40.800 0.043 0.000 0.959 95 D HN 0.413 nan 8.370 nan 0.000 0.452 96 T N -1.861 112.727 114.554 0.055 0.000 2.867 96 T HA -0.057 4.291 4.350 -0.002 0.000 0.268 96 T C 2.100 176.849 174.700 0.081 0.000 1.057 96 T CA 1.337 63.463 62.100 0.043 0.000 1.136 96 T CB -0.263 68.633 68.868 0.047 0.000 0.874 96 T HN -0.102 nan 8.240 nan 0.000 0.466 97 S N 1.116 116.919 115.700 0.173 0.000 2.414 97 S HA 0.225 4.693 4.470 -0.002 0.000 0.227 97 S C 1.912 176.695 174.600 0.305 0.000 1.022 97 S CA 0.524 58.938 58.200 0.357 0.000 0.958 97 S CB -0.396 63.041 63.200 0.395 0.000 0.797 97 S HN 0.492 nan 8.310 nan 0.000 0.493 98 I N 1.093 121.753 120.570 0.151 0.000 2.179 98 I HA -0.147 4.021 4.170 -0.002 0.000 0.242 98 I C 2.172 178.293 176.117 0.007 0.000 1.088 98 I CA 0.897 62.248 61.300 0.086 0.000 1.357 98 I CB -0.491 37.499 38.000 -0.016 0.000 1.051 98 I HN 0.138 nan 8.210 nan 0.000 0.409 99 V N 0.584 120.469 119.914 -0.048 0.000 2.295 99 V HA -0.298 3.821 4.120 -0.002 0.000 0.246 99 V C 2.517 178.592 176.094 -0.032 0.000 1.049 99 V CA 2.601 64.850 62.300 -0.085 0.000 1.024 99 V CB -0.958 30.816 31.823 -0.082 0.000 0.648 99 V HN 0.476 nan 8.190 nan 0.000 0.447 100 T N -0.754 113.755 114.554 -0.074 0.000 2.777 100 T HA -0.206 4.143 4.350 -0.002 0.000 0.266 100 T C 1.719 176.361 174.700 -0.098 0.000 1.040 100 T CA 1.707 63.643 62.100 -0.273 0.000 1.141 100 T CB -0.391 68.032 68.868 -0.742 0.000 0.868 100 T HN 0.531 nan 8.240 nan 0.000 0.444 101 D N 0.176 120.717 120.400 0.236 0.000 2.104 101 D HA -0.093 4.546 4.640 -0.002 0.000 0.194 101 D C 0.974 177.453 176.300 0.298 0.000 0.994 101 D CA 1.040 55.288 54.000 0.414 0.000 0.830 101 D CB -0.197 40.870 40.800 0.445 0.000 0.959 101 D HN 0.399 nan 8.370 nan 0.000 0.452 106 Q N 1.804 121.627 119.800 0.038 0.000 2.050 106 Q HA -0.037 4.302 4.340 -0.002 0.000 0.202 106 Q C 2.098 178.103 176.000 0.008 0.000 0.980 106 Q CA 2.635 58.453 55.803 0.024 0.000 0.840 106 Q CB -0.196 28.558 28.738 0.027 0.000 0.898 106 Q HN 0.466 nan 8.270 nan 0.000 0.424 107 A N -0.544 122.274 122.820 -0.004 0.000 1.892 107 A HA -0.242 4.076 4.320 -0.002 0.000 0.218 107 A C 2.326 179.894 177.584 -0.026 0.000 1.188 107 A CA 2.287 54.306 52.037 -0.029 0.000 0.631 107 A CB -1.278 17.694 19.000 -0.046 0.000 0.822 107 A HN 0.540 nan 8.150 nan 0.000 0.447 108 T N -0.614 113.933 114.554 -0.012 0.000 2.788 108 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 108 T C 1.822 176.526 174.700 0.005 0.000 1.044 108 T CA 1.497 63.594 62.100 -0.006 0.000 1.139 108 T CB -0.256 68.611 68.868 -0.002 0.000 0.867 108 T HN 0.717 nan 8.240 nan 0.000 0.454 109 E N 0.733 120.937 120.200 0.008 0.000 2.153 109 E HA -0.077 4.272 4.350 -0.002 0.000 0.194 109 E C 1.608 178.222 176.600 0.023 0.000 0.988 109 E CA 0.743 57.153 56.400 0.016 0.000 0.811 109 E CB -0.157 29.555 29.700 0.020 0.000 0.746 109 E HN 0.467 nan 8.360 nan 0.000 0.466 110 L N -0.520 120.713 121.223 0.017 0.000 2.599 110 L HA 0.187 4.526 4.340 -0.002 0.000 0.230 110 L C 1.332 178.226 176.870 0.040 0.000 1.141 110 L CA 0.417 55.272 54.840 0.026 0.000 0.877 110 L CB 0.185 42.252 42.059 0.013 0.000 1.009 110 L HN 0.387 nan 8.230 nan 0.000 0.447 111 G N 0.134 108.954 108.800 0.034 0.000 2.141 111 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.242 111 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.242 111 G C -0.167 174.726 174.900 -0.013 0.000 0.982 111 G CA -0.413 44.726 45.100 0.064 0.000 0.662 111 G HN 0.121 nan 8.290 nan 0.000 0.527 112 L N 1.285 122.439 121.223 -0.115 0.000 2.290 112 L HA 0.756 5.095 4.340 -0.002 0.000 0.284 112 L C 1.051 177.851 176.870 -0.117 0.000 1.078 112 L CA 0.001 54.693 54.840 -0.246 0.000 0.815 112 L CB 0.923 42.835 42.059 -0.245 0.000 1.162 112 L HN 0.458 nan 8.230 nan 0.000 0.435 113 A N 2.794 125.562 122.820 -0.087 0.000 2.366 113 A HA 0.724 5.042 4.320 -0.002 0.000 0.249 113 A C 0.312 177.912 177.584 0.026 0.000 1.084 113 A CA 0.183 52.178 52.037 -0.070 0.000 0.794 113 A CB 0.333 19.280 19.000 -0.087 0.000 1.034 113 A HN 0.837 nan 8.150 nan 0.000 0.491 114 S N -1.077 114.594 115.700 -0.047 0.000 2.588 114 S HA 0.670 5.138 4.470 -0.002 0.000 0.269 114 S C -1.241 173.387 174.600 0.046 0.000 1.157 114 S CA -0.292 57.937 58.200 0.049 0.000 0.824 114 S CB 1.248 64.443 63.200 -0.009 0.000 1.126 114 S HN 2.003 nan 8.310 nan 0.000 0.464 115 V N 1.799 121.789 119.914 0.128 0.000 2.777 115 V HA 0.570 4.689 4.120 -0.002 0.000 0.306 115 V C -1.676 174.552 176.094 0.224 0.000 1.112 115 V CA -0.499 61.899 62.300 0.164 0.000 0.917 115 V CB 1.795 33.730 31.823 0.187 0.000 1.018 115 V HN 1.007 nan 8.190 nan 0.000 0.426 116 W N 6.686 128.026 121.300 0.067 0.000 2.266 116 W HA 0.623 5.282 4.660 -0.003 0.000 0.317 116 W C -1.179 175.419 176.519 0.131 0.000 1.310 116 W CA -0.238 57.157 57.345 0.083 0.000 1.207 116 W CB 1.498 31.001 29.460 0.072 0.000 1.199 116 W HN 0.433 nan 8.180 nan 0.000 0.544 117 V N 7.459 127.648 119.914 0.458 0.000 2.483 117 V HA 0.169 4.288 4.120 -0.002 0.000 0.297 117 V C 0.128 176.562 176.094 0.567 0.000 1.027 117 V CA -0.484 62.087 62.300 0.450 0.000 0.855 117 V CB 1.291 33.295 31.823 0.302 0.000 0.995 117 V HN 0.735 nan 8.190 nan 0.000 0.424 118 C N 3.826 123.436 119.300 0.517 0.000 3.392 118 C HA 0.190 4.649 4.460 -0.002 0.000 0.301 118 C C 0.773 175.842 174.990 0.132 0.000 1.354 118 C CA -0.381 58.867 59.018 0.383 0.000 1.732 118 C CB -0.389 27.492 27.740 0.234 0.000 2.269 118 C HN 0.780 nan 8.230 nan 0.000 0.673 119 Y N 3.960 124.332 120.300 0.119 0.000 2.667 119 Y HA 0.463 5.011 4.550 -0.002 0.000 0.340 119 Y C -0.273 175.689 175.900 0.103 0.000 1.303 119 Y CA -1.750 56.366 58.100 0.026 0.000 1.769 119 Y CB -1.208 37.292 38.460 0.067 0.000 1.804 119 Y HN 0.411 nan 8.280 nan 0.000 0.451 120 F N 0.484 120.606 119.950 0.286 0.000 2.588 120 F HA 0.472 4.999 4.527 0.000 0.000 0.314 120 F C -0.477 175.408 175.800 0.141 0.000 1.069 120 F CA -1.626 56.458 58.000 0.140 0.000 0.931 120 F CB 0.863 39.915 39.000 0.086 0.000 1.260 120 F HN 0.007 nan 8.300 nan 0.000 0.465 121 N N 3.669 122.553 118.700 0.307 0.000 2.399 121 N HA 0.245 4.983 4.740 -0.002 0.000 0.259 121 N C -1.809 173.891 175.510 0.317 0.000 1.160 121 N CA -2.364 50.812 53.050 0.210 0.000 0.946 121 N CB 1.004 39.575 38.487 0.139 0.000 1.156 121 N HN 0.429 nan 8.380 nan 0.000 0.489 122 P HA -0.030 nan 4.420 nan 0.000 0.222 122 P C 0.315 177.742 177.300 0.212 0.000 1.153 122 P CA 0.817 64.118 63.100 0.334 0.000 0.798 122 P CB 0.604 32.422 31.700 0.197 0.000 0.796 123 D N -0.007 120.478 120.400 0.141 0.000 2.144 123 D HA -0.057 4.582 4.640 -0.002 0.000 0.200 123 D C 2.146 178.506 176.300 0.101 0.000 0.978 123 D CA 0.819 54.880 54.000 0.101 0.000 0.833 123 D CB -0.550 40.292 40.800 0.070 0.000 0.961 123 D HN 0.224 nan 8.370 nan 0.000 0.470 124 I N 0.867 121.505 120.570 0.114 0.000 2.179 124 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 124 I C 2.234 178.427 176.117 0.126 0.000 1.088 124 I CA 0.543 61.900 61.300 0.096 0.000 1.357 124 I CB -0.117 37.935 38.000 0.087 0.000 1.051 124 I HN -0.027 nan 8.210 nan 0.000 0.409 125 I N 0.925 121.607 120.570 0.185 0.000 2.163 125 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 125 I C 2.695 178.956 176.117 0.241 0.000 1.085 125 I CA 1.719 63.159 61.300 0.233 0.000 1.347 125 I CB -1.223 36.845 38.000 0.112 0.000 1.044 125 I HN 0.282 nan 8.210 nan 0.000 0.408 126 R N 0.294 120.892 120.500 0.163 0.000 2.081 126 R HA -0.206 4.132 4.340 -0.002 0.000 0.235 126 R C 2.240 178.599 176.300 0.098 0.000 1.131 126 R CA 1.605 57.781 56.100 0.126 0.000 0.960 126 R CB -0.315 30.044 30.300 0.098 0.000 0.856 126 R HN 0.474 nan 8.270 nan 0.000 0.436 127 E N 0.685 120.927 120.200 0.070 0.000 2.028 127 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 127 E C 1.709 178.296 176.600 -0.021 0.000 0.988 127 E CA 1.033 57.447 56.400 0.024 0.000 0.799 127 E CB 0.205 29.914 29.700 0.014 0.000 0.755 127 E HN 0.193 nan 8.360 nan 0.000 0.447 128 E N -0.244 119.924 120.200 -0.054 0.000 2.153 128 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 128 E C 1.497 177.825 176.600 -0.452 0.000 0.988 128 E CA 0.916 57.163 56.400 -0.256 0.000 0.811 128 E CB -0.127 29.377 29.700 -0.327 0.000 0.746 128 E HN 0.358 nan 8.360 nan 0.000 0.466 129 F N 0.519 120.454 119.950 -0.025 0.000 2.641 129 F HA 0.151 4.677 4.527 -0.003 0.000 0.302 129 F C 0.607 176.395 175.800 -0.020 0.000 1.098 129 F CA -0.135 57.847 58.000 -0.030 0.000 1.318 129 F CB 0.130 39.103 39.000 -0.045 0.000 1.035 129 F HN -0.292 nan 8.300 nan 0.000 0.551 130 S N 1.435 117.178 115.700 0.071 0.000 3.491 130 S HA -0.214 4.255 4.470 -0.002 0.000 0.371 130 S C 0.207 174.849 174.600 0.070 0.000 0.980 130 S CA -0.002 58.229 58.200 0.050 0.000 1.204 130 S CB -1.958 61.255 63.200 0.023 0.000 0.915 130 S HN 0.266 nan 8.310 nan 0.000 0.482 131 L N 2.080 123.356 121.223 0.089 0.000 2.416 131 L HA 0.288 4.627 4.340 -0.002 0.000 0.272 131 L C -1.122 175.776 176.870 0.047 0.000 1.161 131 L CA -1.667 53.214 54.840 0.069 0.000 0.845 131 L CB 0.006 42.107 42.059 0.070 0.000 1.119 131 L HN 0.120 nan 8.230 nan 0.000 0.464 132 P HA 0.078 nan 4.420 nan 0.000 0.274 132 P C -0.373 176.943 177.300 0.027 0.000 1.246 132 P CA -0.445 62.671 63.100 0.027 0.000 0.795 132 P CB 0.915 32.627 31.700 0.021 0.000 1.006 133 D N 0.215 120.629 120.400 0.024 0.000 2.218 133 D HA -0.148 4.490 4.640 -0.002 0.000 0.204 133 D C 1.573 177.887 176.300 0.022 0.000 0.976 133 D CA 1.120 55.134 54.000 0.024 0.000 0.853 133 D CB -0.516 40.295 40.800 0.018 0.000 0.939 133 D HN 0.516 nan 8.370 nan 0.000 0.481 134 N N 0.644 119.356 118.700 0.020 0.000 2.459 134 N HA -0.126 4.612 4.740 -0.002 0.000 0.181 134 N C 0.376 175.898 175.510 0.021 0.000 1.046 134 N CA 0.250 53.311 53.050 0.018 0.000 0.904 134 N CB -0.008 38.489 38.487 0.016 0.000 0.964 134 N HN 0.220 nan 8.380 nan 0.000 0.444 135 L N 1.204 122.441 121.223 0.022 0.000 2.272 135 L HA 0.322 4.661 4.340 -0.002 0.000 0.289 135 L C 0.071 176.960 176.870 0.032 0.000 1.032 135 L CA -0.441 54.411 54.840 0.021 0.000 0.810 135 L CB 1.547 43.613 42.059 0.013 0.000 1.205 135 L HN 0.112 nan 8.230 nan 0.000 0.422 136 E N 6.351 126.573 120.200 0.038 0.000 2.151 136 E HA 0.363 4.712 4.350 -0.002 0.000 0.275 136 E C -2.436 174.206 176.600 0.070 0.000 0.936 136 E CA -2.041 54.396 56.400 0.061 0.000 0.777 136 E CB 1.785 31.523 29.700 0.063 0.000 1.108 136 E HN 0.222 nan 8.360 nan 0.000 0.401 137 P HA 0.073 nan 4.420 nan 0.000 0.282 137 P C 0.026 177.488 177.300 0.269 0.000 1.262 137 P CA -0.115 63.040 63.100 0.092 0.000 0.773 137 P CB 1.044 32.778 31.700 0.056 0.000 0.879 138 I N 1.568 122.259 120.570 0.201 0.000 3.196 138 I HA 0.186 4.355 4.170 -0.002 0.000 0.248 138 I C 0.722 177.080 176.117 0.401 0.000 1.105 138 I CA 0.988 62.456 61.300 0.279 0.000 1.482 138 I CB -0.831 37.267 38.000 0.165 0.000 1.400 138 I HN 0.306 nan 8.210 nan 0.000 0.464 139 N N 1.129 119.930 118.700 0.169 0.000 2.240 139 N HA 0.512 5.250 4.740 -0.002 0.000 0.302 139 N C -0.897 174.506 175.510 -0.179 0.000 1.106 139 N CA -0.337 52.760 53.050 0.079 0.000 0.778 139 N CB 3.139 41.492 38.487 -0.223 0.000 1.431 139 N HN -0.015 nan 8.380 nan 0.000 0.479 140 I N 1.792 122.262 120.570 -0.166 0.000 2.355 140 I HA 0.229 4.398 4.170 -0.002 0.000 0.288 140 I C -0.617 175.355 176.117 -0.241 0.000 0.999 140 I CA -0.803 60.343 61.300 -0.257 0.000 1.163 140 I CB 1.486 39.347 38.000 -0.232 0.000 1.316 140 I HN 0.191 nan 8.210 nan 0.000 0.454 141 L N 8.381 129.424 121.223 -0.299 0.000 2.257 141 L HA 0.521 4.860 4.340 -0.002 0.000 0.290 141 L C -0.549 176.222 176.870 -0.166 0.000 1.044 141 L CA 0.106 54.791 54.840 -0.259 0.000 0.810 141 L CB 0.556 42.424 42.059 -0.318 0.000 1.193 141 L HN 0.452 nan 8.230 nan 0.000 0.425 145 Y N 2.000 122.469 120.300 0.281 0.000 2.352 145 Y HA 0.432 4.981 4.550 -0.002 0.000 0.339 145 Y C 0.807 176.792 175.900 0.140 0.000 0.992 145 Y CA -0.791 57.413 58.100 0.173 0.000 1.100 145 Y CB 1.563 40.088 38.460 0.108 0.000 1.192 145 Y HN 0.613 nan 8.280 nan 0.000 0.458 146 E N 0.738 121.034 120.200 0.160 0.000 2.373 146 E HA 0.106 4.455 4.350 -0.002 0.000 0.267 146 E C -0.092 176.535 176.600 0.044 0.000 1.032 146 E CA 0.033 56.432 56.400 -0.002 0.000 0.889 146 E CB 1.301 31.036 29.700 0.059 0.000 0.984 146 E HN 0.609 nan 8.360 nan 0.000 0.425 147 S N 2.320 118.008 115.700 -0.020 0.000 2.436 147 S HA -0.078 4.391 4.470 -0.002 0.000 0.228 147 S C 0.496 175.101 174.600 0.008 0.000 1.014 147 S CA 1.189 59.397 58.200 0.013 0.000 0.950 147 S CB -0.211 62.989 63.200 0.001 0.000 0.784 147 S HN 0.639 nan 8.310 nan 0.000 0.504 148 K N -0.337 120.060 120.400 -0.006 0.000 2.318 148 K HA 0.533 4.852 4.320 -0.002 0.000 0.265 148 K C -1.046 175.540 176.600 -0.023 0.000 1.055 148 K CA -0.966 55.312 56.287 -0.015 0.000 0.896 148 K CB 0.459 32.942 32.500 -0.028 0.000 1.479 148 K HN -0.095 nan 8.250 nan 0.000 0.449 149 I N 3.107 123.649 120.570 -0.048 0.000 2.710 149 I HA 0.076 4.245 4.170 -0.002 0.000 0.286 149 I C -1.702 174.325 176.117 -0.151 0.000 1.181 149 I CA -1.503 59.755 61.300 -0.071 0.000 1.430 149 I CB 0.366 38.324 38.000 -0.071 0.000 1.367 149 I HN 0.551 nan 8.210 nan 0.000 0.577 150 P HA 0.075 nan 4.420 nan 0.000 0.272 150 P C -0.678 176.240 177.300 -0.637 0.000 1.240 150 P CA -0.375 62.426 63.100 -0.497 0.000 0.791 150 P CB 0.485 32.045 31.700 -0.234 0.000 0.978 151 E N 0.049 119.585 120.200 -1.107 0.000 2.404 151 E HA 0.068 4.416 4.350 -0.002 0.000 0.261 151 E C 0.380 176.768 176.600 -0.354 0.000 1.074 151 E CA -0.018 56.020 56.400 -0.602 0.000 0.917 151 E CB 0.200 29.585 29.700 -0.525 0.000 0.965 151 E HN 0.313 nan 8.360 nan 0.000 0.433 152 S N 1.858 117.425 115.700 -0.221 0.000 2.549 152 S HA 0.081 4.549 4.470 -0.002 0.000 0.283 152 S C -1.694 172.851 174.600 -0.092 0.000 1.320 152 S CA -1.251 56.867 58.200 -0.136 0.000 1.058 152 S CB 0.447 63.585 63.200 -0.103 0.000 0.882 152 S HN 0.139 nan 8.310 nan 0.000 0.498 153 P HA -0.003 nan 4.420 nan 0.000 0.225 153 P C 0.316 177.692 177.300 0.126 0.000 1.148 153 P CA 0.818 63.961 63.100 0.072 0.000 0.779 153 P CB 0.133 31.862 31.700 0.048 0.000 0.780 154 E N -0.769 119.458 120.200 0.046 0.000 2.451 154 E HA 0.064 4.412 4.350 -0.002 0.000 0.194 154 E C 1.525 178.135 176.600 0.017 0.000 1.027 154 E CA -0.024 56.416 56.400 0.067 0.000 0.914 154 E CB -0.160 29.555 29.700 0.026 0.000 1.054 154 E HN 0.486 nan 8.360 nan 0.000 0.461 155 R N -0.328 120.109 120.500 -0.106 0.000 2.276 155 R HA -0.010 4.328 4.340 -0.002 0.000 0.203 155 R C 0.899 177.080 176.300 -0.199 0.000 1.017 155 R CA 0.784 56.768 56.100 -0.193 0.000 1.010 155 R CB -0.520 29.610 30.300 -0.284 0.000 0.900 155 R HN 0.160 nan 8.270 nan 0.000 0.469 156 H N 0.719 119.783 119.070 -0.010 0.000 2.489 156 H HA -0.070 4.485 4.556 -0.002 0.000 0.293 156 H C 1.989 177.314 175.328 -0.004 0.000 1.066 156 H CA 1.411 57.456 56.048 -0.005 0.000 1.305 156 H CB -0.029 29.731 29.762 -0.004 0.000 1.386 156 H HN 0.225 nan 8.280 nan 0.000 0.551 157 E N 0.768 121.017 120.200 0.082 0.000 2.160 157 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 157 E C 1.589 178.200 176.600 0.018 0.000 0.991 157 E CA 1.212 57.638 56.400 0.044 0.000 0.810 157 E CB -0.069 29.648 29.700 0.029 0.000 0.742 157 E HN 0.392 nan 8.360 nan 0.000 0.466 158 K N -0.805 119.591 120.400 -0.006 0.000 2.308 158 K HA 0.093 4.411 4.320 -0.002 0.000 0.197 158 K C 2.271 178.859 176.600 -0.020 0.000 1.049 158 K CA 1.412 57.689 56.287 -0.017 0.000 0.991 158 K CB 0.055 32.536 32.500 -0.031 0.000 0.836 158 K HN 0.520 nan 8.250 nan 0.000 0.500 159 T N -1.056 113.478 114.554 -0.034 0.000 3.069 159 T HA 0.258 4.607 4.350 -0.002 0.000 0.252 159 T C 0.576 175.282 174.700 0.009 0.000 1.053 159 T CA -0.386 61.694 62.100 -0.034 0.000 0.964 159 T CB 0.357 69.169 68.868 -0.093 0.000 1.005 159 T HN -0.194 nan 8.240 nan 0.000 0.532 160 R N 1.445 121.967 120.500 0.036 0.000 2.795 160 R HA 0.574 4.913 4.340 -0.002 0.000 0.275 160 R C -0.279 176.042 176.300 0.034 0.000 0.981 160 R CA -0.750 55.381 56.100 0.052 0.000 0.917 160 R CB 1.938 32.295 30.300 0.095 0.000 1.202 160 R HN 0.237 nan 8.270 nan 0.000 0.469 161 V N -0.209 119.720 119.914 0.024 0.000 3.096 161 V HA 0.348 4.467 4.120 -0.002 0.000 0.306 161 V C -1.933 174.174 176.094 0.023 0.000 1.088 161 V CA -1.464 60.847 62.300 0.018 0.000 1.129 161 V CB -0.363 31.466 31.823 0.011 0.000 1.014 161 V HN 0.541 nan 8.190 nan 0.000 0.486 162 P HA 0.081 nan 4.420 nan 0.000 0.267 162 P C 0.604 177.917 177.300 0.022 0.000 1.200 162 P CA -0.196 62.918 63.100 0.023 0.000 0.772 162 P CB 0.440 32.152 31.700 0.021 0.000 0.855 163 L N 3.512 124.749 121.223 0.024 0.000 2.081 163 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 163 L C 2.109 178.995 176.870 0.026 0.000 1.080 163 L CA 2.489 57.342 54.840 0.022 0.000 0.754 163 L CB -1.337 40.739 42.059 0.029 0.000 0.893 163 L HN 0.469 nan 8.230 nan 0.000 0.433 164 S N -1.477 114.245 115.700 0.037 0.000 2.440 164 S HA -0.224 4.244 4.470 -0.002 0.000 0.238 164 S C 1.670 176.287 174.600 0.028 0.000 1.010 164 S CA 1.411 59.638 58.200 0.044 0.000 0.972 164 S CB -0.719 62.509 63.200 0.046 0.000 0.774 164 S HN 0.701 nan 8.310 nan 0.000 0.501 165 E N 0.857 121.067 120.200 0.017 0.000 2.435 165 E HA 0.126 4.474 4.350 -0.002 0.000 0.195 165 E C 1.821 178.421 176.600 0.000 0.000 1.029 165 E CA 0.970 57.376 56.400 0.009 0.000 0.865 165 E CB -0.165 29.540 29.700 0.008 0.000 0.833 165 E HN 0.931 nan 8.360 nan 0.000 0.510 166 I N -3.229 117.338 120.570 -0.005 0.000 4.070 166 I HA 0.169 4.337 4.170 -0.002 0.000 0.328 166 I C 0.158 176.253 176.117 -0.038 0.000 1.298 166 I CA -0.182 61.107 61.300 -0.018 0.000 1.173 166 I CB 0.938 38.928 38.000 -0.018 0.000 1.051 166 I HN -0.290 nan 8.210 nan 0.000 0.409 167 V N 2.338 122.227 119.914 -0.041 0.000 2.540 167 V HA 0.596 4.715 4.120 -0.002 0.000 0.302 167 V C -0.032 176.012 176.094 -0.083 0.000 1.035 167 V CA -0.194 62.046 62.300 -0.101 0.000 0.873 167 V CB 1.647 33.395 31.823 -0.126 0.000 0.992 167 V HN 0.523 nan 8.190 nan 0.000 0.428 168 S N 3.769 119.385 115.700 -0.141 0.000 2.667 168 S HA 0.812 5.280 4.470 -0.002 0.000 0.292 168 S C -1.542 172.931 174.600 -0.213 0.000 1.126 168 S CA -0.777 57.387 58.200 -0.060 0.000 0.881 168 S CB 1.828 65.029 63.200 0.003 0.000 1.132 168 S HN 0.396 nan 8.310 nan 0.000 0.492 169 Y N 1.363 121.663 120.300 -0.001 0.000 2.328 169 Y HA 0.478 5.027 4.550 -0.002 0.000 0.336 169 Y C 0.925 176.824 175.900 -0.002 0.000 0.960 169 Y CA -0.293 57.806 58.100 -0.001 0.000 1.134 169 Y CB 1.210 39.669 38.460 -0.001 0.000 1.166 169 Y HN 0.901 nan 8.280 nan 0.000 0.464 170 E N -1.153 119.101 120.200 0.090 0.000 4.908 170 E HA -0.236 4.113 4.350 -0.002 0.000 0.164 170 E C 0.322 176.940 176.600 0.029 0.000 1.196 170 E CA 1.809 58.243 56.400 0.057 0.000 2.347 170 E CB -1.359 28.384 29.700 0.072 0.000 1.786 170 E HN 0.676 nan 8.360 nan 0.000 0.456 171 T N -1.425 113.150 114.554 0.034 0.000 2.907 171 T HA 0.734 5.082 4.350 -0.002 0.000 0.290 171 T C 0.866 175.574 174.700 0.014 0.000 1.066 171 T CA -0.838 61.273 62.100 0.019 0.000 1.012 171 T CB 1.929 70.811 68.868 0.023 0.000 1.184 171 T HN 0.103 nan 8.240 nan 0.000 0.522 172 L N 0.000 121.227 121.223 0.006 0.000 2.949 172 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 172 L CA 0.000 54.842 54.840 0.004 0.000 0.813 172 L CB 0.000 42.060 42.059 0.001 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502