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 3cf5_1_E DATA FIRST_RESID 5 DATA SEQUENCE GKQPIAVPSG VTVNAQDGVF KVKGPKGELT VPYNTELTVR QDGDQLLVER DATA SEQUENCE PSDAQKHRAL HGLTRTLVAN AVKGVSDGYT INLELRGVGF RAKLTGKALE DATA SEQUENCE MNIGYSHPVI IEPPAGVTFA VPEPTRIDVS GIDKQLVGQV AANVRKVRKP DATA SEQUENCE DAYHGKGVRF VGEQIALKAG K 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.875 174.900 -0.042 0.000 0.946 5 G CA 0.000 45.118 45.100 0.030 0.000 0.502 6 K N -0.232 120.071 120.400 -0.161 0.000 2.422 6 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 6 K C -0.338 176.169 176.600 -0.154 0.000 0.933 6 K CA -0.711 55.468 56.287 -0.179 0.000 0.798 6 K CB 2.600 34.959 32.500 -0.235 0.000 1.238 6 K HN 0.460 nan 8.250 nan 0.000 0.428 7 Q N -0.440 119.327 119.800 -0.055 0.000 2.486 7 Q HA 0.136 4.476 4.340 -0.000 0.000 0.204 7 Q C -2.536 173.460 176.000 -0.006 0.000 0.736 7 Q CA -0.353 55.451 55.803 0.002 0.000 0.933 7 Q CB -0.640 28.125 28.738 0.044 0.000 1.308 7 Q HN 0.387 nan 8.270 nan 0.000 0.469 8 P HA -0.003 nan 4.420 nan 0.000 0.261 8 P C -0.799 176.493 177.300 -0.013 0.000 1.173 8 P CA 1.153 64.248 63.100 -0.009 0.000 0.760 8 P CB 0.298 31.992 31.700 -0.009 0.000 0.783 9 I N 2.128 122.693 120.570 -0.009 0.000 2.714 9 I HA 0.278 4.448 4.170 -0.000 0.000 0.276 9 I C 0.096 176.210 176.117 -0.006 0.000 1.196 9 I CA -0.858 60.435 61.300 -0.011 0.000 1.068 9 I CB 1.330 39.321 38.000 -0.015 0.000 1.291 9 I HN 0.262 nan 8.210 nan 0.000 0.530 10 A N 5.416 128.233 122.820 -0.004 0.000 2.655 10 A HA 0.353 4.673 4.320 -0.000 0.000 0.297 10 A C 0.430 178.013 177.584 -0.001 0.000 1.461 10 A CA 0.007 52.042 52.037 -0.003 0.000 1.146 10 A CB -0.347 18.651 19.000 -0.004 0.000 1.108 10 A HN 0.466 nan 8.150 nan 0.000 0.550 11 V N 6.088 126.003 119.914 0.001 0.000 2.169 11 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 11 V C -1.677 174.419 176.094 0.003 0.000 1.372 11 V CA -1.239 61.063 62.300 0.004 0.000 1.348 11 V CB -0.410 31.417 31.823 0.006 0.000 1.379 11 V HN 0.815 nan 8.190 nan 0.000 0.491 12 P HA 0.052 nan 4.420 nan 0.000 0.269 12 P C 1.210 178.511 177.300 0.001 0.000 1.217 12 P CA 0.785 63.884 63.100 -0.001 0.000 0.783 12 P CB 0.955 32.652 31.700 -0.005 0.000 0.898 13 S N 2.487 118.187 115.700 -0.000 0.000 1.712 13 S HA -0.353 4.117 4.470 -0.000 0.000 0.535 13 S C 2.049 176.651 174.600 0.003 0.000 0.915 13 S CA 2.047 60.248 58.200 0.001 0.000 3.371 13 S CB -2.446 60.753 63.200 -0.001 0.000 2.346 13 S HN 0.750 nan 8.310 nan 0.000 0.586 14 G N 2.717 111.518 108.800 0.002 0.000 2.852 14 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 14 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 14 G C 1.079 175.984 174.900 0.009 0.000 1.080 14 G CA 2.215 47.317 45.100 0.004 0.000 0.729 14 G HN 1.669 nan 8.290 nan 0.000 0.636 15 V N -2.785 117.136 119.914 0.010 0.000 4.012 15 V HA 0.552 4.672 4.120 -0.000 0.000 0.284 15 V C 0.618 176.723 176.094 0.018 0.000 1.020 15 V CA 0.691 63.002 62.300 0.017 0.000 1.039 15 V CB 0.062 31.896 31.823 0.017 0.000 1.203 15 V HN 0.330 nan 8.190 nan 0.000 0.456 16 T N -0.796 113.772 114.554 0.023 0.000 3.821 16 T HA 0.124 4.474 4.350 -0.000 0.000 0.166 16 T C -0.675 174.043 174.700 0.030 0.000 0.504 16 T CA -0.209 61.904 62.100 0.022 0.000 0.884 16 T CB -0.524 68.355 68.868 0.019 0.000 1.386 16 T HN 0.803 nan 8.240 nan 0.000 0.517 17 V N 2.463 122.396 119.914 0.033 0.000 3.237 17 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 17 V C 0.774 176.889 176.094 0.036 0.000 1.096 17 V CA -0.270 62.058 62.300 0.046 0.000 1.130 17 V CB 0.590 32.442 31.823 0.049 0.000 1.048 17 V HN 0.788 nan 8.190 nan 0.000 0.484 18 N N 1.211 119.936 118.700 0.041 0.000 2.639 18 N HA 0.224 4.964 4.740 -0.000 0.000 0.265 18 N C 0.657 176.151 175.510 -0.026 0.000 1.689 18 N CA 0.182 53.237 53.050 0.009 0.000 0.813 18 N CB 1.312 39.804 38.487 0.008 0.000 1.353 18 N HN 0.763 nan 8.380 nan 0.000 0.510 19 A N 0.419 123.224 122.820 -0.024 0.000 2.298 19 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 19 A C 1.000 178.420 177.584 -0.273 0.000 1.193 19 A CA 0.650 52.608 52.037 -0.132 0.000 0.697 19 A CB -0.431 18.570 19.000 0.001 0.000 0.774 19 A HN 0.488 nan 8.150 nan 0.000 0.492 20 Q N 1.622 121.326 119.800 -0.161 0.000 2.362 20 Q HA 0.097 4.437 4.340 -0.000 0.000 0.305 20 Q C -0.242 175.627 176.000 -0.218 0.000 1.120 20 Q CA 0.527 56.244 55.803 -0.145 0.000 1.011 20 Q CB -0.116 28.571 28.738 -0.085 0.000 1.048 20 Q HN 0.588 nan 8.270 nan 0.000 0.386 21 D N 1.494 121.763 120.400 -0.219 0.000 3.876 21 D HA -0.177 4.463 4.640 -0.000 0.000 0.275 21 D C 0.884 176.923 176.300 -0.435 0.000 2.055 21 D CA 0.941 54.807 54.000 -0.222 0.000 1.173 21 D CB -0.806 39.911 40.800 -0.138 0.000 0.929 21 D HN 0.692 nan 8.370 nan 0.000 1.134 22 G N -0.551 108.086 108.800 -0.272 0.000 2.744 22 G HA2 0.192 4.152 3.960 -0.000 0.000 0.211 22 G HA3 0.192 4.152 3.960 -0.000 0.000 0.211 22 G C 0.725 175.492 174.900 -0.223 0.000 1.143 22 G CA 0.434 45.404 45.100 -0.217 0.000 0.788 22 G HN 0.297 nan 8.290 nan 0.000 0.534 23 V N 2.288 122.052 119.914 -0.251 0.000 2.267 23 V HA 0.224 4.344 4.120 -0.000 0.000 0.254 23 V C -0.239 175.782 176.094 -0.122 0.000 1.144 23 V CA -0.712 61.557 62.300 -0.052 0.000 0.992 23 V CB -0.388 31.420 31.823 -0.026 0.000 1.199 23 V HN 0.247 nan 8.190 nan 0.000 0.493 24 F N 3.047 123.090 119.950 0.155 0.000 2.625 24 F HA 0.186 4.713 4.527 -0.000 0.000 0.373 24 F C 1.277 177.145 175.800 0.113 0.000 1.158 24 F CA -0.280 57.798 58.000 0.130 0.000 1.354 24 F CB -0.691 38.403 39.000 0.156 0.000 1.692 24 F HN 0.351 nan 8.300 nan 0.000 0.634 25 K N 0.733 121.214 120.400 0.134 0.000 2.580 25 K HA 0.175 4.495 4.320 -0.000 0.000 0.278 25 K C -0.673 175.988 176.600 0.102 0.000 0.960 25 K CA 0.290 56.637 56.287 0.100 0.000 0.988 25 K CB 0.499 33.023 32.500 0.041 0.000 0.887 25 K HN 0.190 nan 8.250 nan 0.000 0.509 26 V N 3.114 123.080 119.914 0.087 0.000 3.000 26 V HA 0.330 4.450 4.120 -0.000 0.000 0.300 26 V C -1.372 174.756 176.094 0.056 0.000 1.251 26 V CA -0.946 61.399 62.300 0.075 0.000 0.972 26 V CB 2.330 34.210 31.823 0.095 0.000 1.065 26 V HN 0.839 nan 8.190 nan 0.000 0.431 27 K N 2.009 122.435 120.400 0.043 0.000 2.468 27 K HA 0.854 5.174 4.320 -0.000 0.000 0.252 27 K C -0.081 176.536 176.600 0.029 0.000 0.932 27 K CA -0.530 55.777 56.287 0.033 0.000 0.794 27 K CB 2.828 35.343 32.500 0.026 0.000 1.241 27 K HN 0.958 nan 8.250 nan 0.000 0.428 28 G N 1.039 109.854 108.800 0.026 0.000 2.846 28 G HA2 0.374 4.334 3.960 -0.000 0.000 0.299 28 G HA3 0.374 4.334 3.960 -0.000 0.000 0.299 28 G C -2.290 172.619 174.900 0.015 0.000 1.242 28 G CA -0.615 44.497 45.100 0.020 0.000 0.800 28 G HN 0.355 nan 8.290 nan 0.000 0.538 29 P HA 0.075 nan 4.420 nan 0.000 0.217 29 P C 1.087 178.393 177.300 0.009 0.000 1.154 29 P CA 0.820 63.924 63.100 0.007 0.000 0.841 29 P CB 0.258 31.959 31.700 0.002 0.000 0.790 30 K N 0.039 120.446 120.400 0.011 0.000 2.442 30 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 30 K C 1.313 177.925 176.600 0.021 0.000 1.042 30 K CA 0.803 57.098 56.287 0.014 0.000 0.958 30 K CB -0.707 31.803 32.500 0.018 0.000 0.766 30 K HN 0.383 nan 8.250 nan 0.000 0.474 31 G N 1.839 110.653 108.800 0.022 0.000 2.379 31 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.609 31 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.609 31 G C -1.470 173.448 174.900 0.030 0.000 1.484 31 G CA -0.936 44.178 45.100 0.024 0.000 0.921 31 G HN 0.176 nan 8.290 nan 0.000 0.658 32 E N 1.429 121.645 120.200 0.028 0.000 2.220 32 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 32 E C 0.275 176.898 176.600 0.039 0.000 1.099 32 E CA -0.581 55.839 56.400 0.033 0.000 0.907 32 E CB 1.593 31.310 29.700 0.027 0.000 1.022 32 E HN 0.420 nan 8.360 nan 0.000 0.428 33 L N 3.508 124.761 121.223 0.050 0.000 2.744 33 L HA 0.511 4.851 4.340 -0.000 0.000 0.218 33 L C -0.091 176.819 176.870 0.067 0.000 1.190 33 L CA 0.041 54.915 54.840 0.058 0.000 0.869 33 L CB 1.432 43.533 42.059 0.071 0.000 1.652 33 L HN 0.908 nan 8.230 nan 0.000 0.519 34 T N -0.779 113.822 114.554 0.078 0.000 3.579 34 T HA 0.576 4.926 4.350 -0.000 0.000 0.360 34 T C -1.202 173.562 174.700 0.107 0.000 1.285 34 T CA -0.574 61.585 62.100 0.099 0.000 1.127 34 T CB 0.106 69.016 68.868 0.069 0.000 1.244 34 T HN 0.686 nan 8.240 nan 0.000 0.476 35 V N 0.349 120.377 119.914 0.190 0.000 2.709 35 V HA 0.964 5.084 4.120 -0.000 0.000 0.308 35 V C -2.907 173.279 176.094 0.153 0.000 1.062 35 V CA -2.489 59.886 62.300 0.125 0.000 0.901 35 V CB 2.086 34.053 31.823 0.239 0.000 1.003 35 V HN 0.872 nan 8.190 nan 0.000 0.425 36 P HA 0.694 nan 4.420 nan 0.000 0.293 36 P C -1.991 174.981 177.300 -0.547 0.000 1.291 36 P CA -0.347 62.722 63.100 -0.052 0.000 0.867 36 P CB 1.812 33.487 31.700 -0.041 0.000 1.074 37 Y N -0.712 119.619 120.300 0.052 0.000 2.744 37 Y HA 0.340 4.890 4.550 -0.000 0.000 0.330 37 Y C 0.489 176.411 175.900 0.037 0.000 1.263 37 Y CA -0.879 57.096 58.100 -0.208 0.000 1.065 37 Y CB 0.539 38.489 38.460 -0.849 0.000 1.306 37 Y HN 0.219 nan 8.280 nan 0.000 0.459 38 N N -0.569 118.230 118.700 0.166 0.000 2.381 38 N HA 0.250 4.990 4.740 -0.000 0.000 0.254 38 N C 0.818 176.512 175.510 0.308 0.000 1.264 38 N CA 0.503 53.669 53.050 0.193 0.000 0.942 38 N CB 0.682 39.242 38.487 0.121 0.000 1.190 38 N HN 0.757 nan 8.380 nan 0.000 0.495 39 T N -2.987 111.722 114.554 0.258 0.000 3.033 39 T HA -0.040 4.310 4.350 -0.000 0.000 0.248 39 T C 0.967 175.776 174.700 0.181 0.000 1.040 39 T CA 0.325 62.580 62.100 0.258 0.000 1.133 39 T CB -0.311 68.655 68.868 0.163 0.000 0.895 39 T HN 0.706 nan 8.240 nan 0.000 0.465 40 E N 1.006 121.296 120.200 0.150 0.000 2.416 40 E HA 0.145 4.495 4.350 -0.000 0.000 0.189 40 E C 0.431 177.126 176.600 0.158 0.000 1.091 40 E CA -0.216 56.268 56.400 0.141 0.000 0.889 40 E CB -0.243 29.552 29.700 0.158 0.000 1.015 40 E HN 0.377 nan 8.360 nan 0.000 0.479 41 L N 2.543 123.855 121.223 0.148 0.000 2.719 41 L HA 0.194 4.534 4.340 -0.000 0.000 0.236 41 L C -0.253 176.670 176.870 0.089 0.000 1.221 41 L CA -0.392 54.518 54.840 0.117 0.000 1.048 41 L CB 0.352 42.471 42.059 0.101 0.000 1.364 41 L HN 0.155 nan 8.230 nan 0.000 0.447 42 T N -0.628 113.967 114.554 0.069 0.000 2.946 42 T HA 0.386 4.736 4.350 -0.000 0.000 0.312 42 T C -0.010 174.718 174.700 0.047 0.000 1.066 42 T CA 0.257 62.394 62.100 0.063 0.000 1.138 42 T CB 1.114 69.995 68.868 0.021 0.000 1.014 42 T HN 0.647 nan 8.240 nan 0.000 0.544 43 V N 3.377 123.334 119.914 0.071 0.000 3.062 43 V HA 0.743 4.863 4.120 -0.000 0.000 0.261 43 V C -1.443 174.692 176.094 0.068 0.000 1.772 43 V CA -0.580 61.748 62.300 0.047 0.000 0.967 43 V CB 1.929 33.747 31.823 -0.008 0.000 1.331 43 V HN 1.598 nan 8.190 nan 0.000 0.459 44 R N 2.942 123.465 120.500 0.038 0.000 2.855 44 R HA 0.498 4.838 4.340 -0.000 0.000 0.274 44 R C -1.581 174.730 176.300 0.018 0.000 0.997 44 R CA -0.897 55.224 56.100 0.035 0.000 0.856 44 R CB 1.220 31.537 30.300 0.027 0.000 1.378 44 R HN 0.719 nan 8.270 nan 0.000 0.462 45 Q N 0.895 120.704 119.800 0.015 0.000 2.347 45 Q HA 0.256 4.596 4.340 -0.000 0.000 0.262 45 Q C -1.446 174.558 176.000 0.007 0.000 0.980 45 Q CA -0.516 55.292 55.803 0.009 0.000 0.867 45 Q CB 1.509 30.252 28.738 0.009 0.000 1.242 45 Q HN 0.519 nan 8.270 nan 0.000 0.453 46 D N 3.497 123.900 120.400 0.006 0.000 2.396 46 D HA 0.459 5.099 4.640 -0.000 0.000 0.225 46 D C 0.634 176.936 176.300 0.003 0.000 1.121 46 D CA 1.241 55.244 54.000 0.004 0.000 0.853 46 D CB 0.530 41.333 40.800 0.004 0.000 1.043 46 D HN 0.801 nan 8.370 nan 0.000 0.500 47 G N 4.236 113.038 108.800 0.003 0.000 2.652 47 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.278 47 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.278 47 G C 0.804 175.705 174.900 0.002 0.000 1.263 47 G CA 0.363 45.464 45.100 0.002 0.000 0.966 47 G HN 0.534 nan 8.290 nan 0.000 0.544 48 D N 0.491 120.892 120.400 0.002 0.000 2.652 48 D HA 0.136 4.776 4.640 -0.000 0.000 0.261 48 D C 1.640 177.941 176.300 0.002 0.000 1.024 48 D CA 1.030 55.031 54.000 0.002 0.000 0.958 48 D CB 0.214 41.015 40.800 0.001 0.000 1.113 48 D HN 0.637 nan 8.370 nan 0.000 0.471 49 Q N 0.184 119.984 119.800 0.001 0.000 2.370 49 Q HA 0.477 4.817 4.340 -0.000 0.000 0.186 49 Q C -0.172 175.829 176.000 0.001 0.000 1.093 49 Q CA -0.290 55.513 55.803 0.001 0.000 1.142 49 Q CB 1.605 30.343 28.738 0.000 0.000 1.175 49 Q HN 0.161 nan 8.270 nan 0.000 0.625 50 L N -0.041 121.181 121.223 -0.001 0.000 2.277 50 L HA 0.718 5.058 4.340 -0.000 0.000 0.254 50 L C -1.804 175.064 176.870 -0.002 0.000 1.044 50 L CA -1.030 53.809 54.840 -0.001 0.000 0.842 50 L CB 2.154 44.210 42.059 -0.005 0.000 1.422 50 L HN 0.529 nan 8.230 nan 0.000 0.422 51 L N 1.081 122.304 121.223 -0.001 0.000 2.672 51 L HA 0.528 4.868 4.340 -0.000 0.000 0.256 51 L C -1.781 175.097 176.870 0.013 0.000 0.946 51 L CA -0.280 54.566 54.840 0.010 0.000 0.889 51 L CB 2.283 44.355 42.059 0.021 0.000 1.441 51 L HN 0.176 nan 8.230 nan 0.000 0.418 52 V N 3.264 123.202 119.914 0.040 0.000 2.284 52 V HA 0.489 4.609 4.120 -0.000 0.000 0.274 52 V C -0.126 176.042 176.094 0.124 0.000 1.023 52 V CA -0.584 61.748 62.300 0.054 0.000 0.808 52 V CB 0.915 32.754 31.823 0.027 0.000 1.035 52 V HN 0.789 nan 8.190 nan 0.000 0.445 53 E N 4.239 124.451 120.200 0.021 0.000 2.318 53 E HA 0.643 4.993 4.350 -0.000 0.000 0.265 53 E C -0.009 176.496 176.600 -0.158 0.000 1.069 53 E CA -0.768 55.586 56.400 -0.076 0.000 0.893 53 E CB 1.344 31.012 29.700 -0.053 0.000 1.076 53 E HN 0.755 nan 8.360 nan 0.000 0.414 54 R N 0.731 121.057 120.500 -0.291 0.000 2.919 54 R HA 0.492 4.832 4.340 -0.000 0.000 0.260 54 R C -2.392 173.742 176.300 -0.276 0.000 1.067 54 R CA -1.463 54.471 56.100 -0.278 0.000 1.003 54 R CB 0.527 30.600 30.300 -0.378 0.000 1.192 54 R HN 0.186 nan 8.270 nan 0.000 0.488 55 P HA 0.133 nan 4.420 nan 0.000 0.200 55 P C -0.182 176.867 177.300 -0.419 0.000 1.198 55 P CA 0.263 63.130 63.100 -0.388 0.000 0.892 55 P CB 0.057 31.491 31.700 -0.444 0.000 0.724 56 S N -0.318 114.976 115.700 -0.677 0.000 2.652 56 S HA 0.344 4.814 4.470 -0.000 0.000 0.267 56 S C -0.648 173.829 174.600 -0.204 0.000 1.201 56 S CA -0.085 57.940 58.200 -0.292 0.000 0.996 56 S CB -0.310 62.881 63.200 -0.016 0.000 1.054 56 S HN 0.147 nan 8.310 nan 0.000 0.561 57 D N -1.139 119.236 120.400 -0.041 0.000 2.966 57 D HA 0.668 5.308 4.640 -0.000 0.000 0.222 57 D C 0.070 176.392 176.300 0.037 0.000 1.292 57 D CA -0.361 53.637 54.000 -0.004 0.000 0.907 57 D CB 1.527 42.302 40.800 -0.042 0.000 1.621 57 D HN 0.560 nan 8.370 nan 0.000 0.557 58 A N 2.147 125.004 122.820 0.062 0.000 3.531 58 A HA 0.052 4.372 4.320 -0.000 0.000 0.131 58 A C 0.437 178.054 177.584 0.056 0.000 1.307 58 A CA 0.485 52.553 52.037 0.051 0.000 1.258 58 A CB -0.453 18.575 19.000 0.046 0.000 0.953 58 A HN 0.447 nan 8.150 nan 0.000 0.444 59 Q N -1.947 117.890 119.800 0.061 0.000 1.812 59 Q HA 0.178 4.518 4.340 -0.000 0.000 0.150 59 Q C 0.954 176.978 176.000 0.039 0.000 0.480 59 Q CA 0.130 55.960 55.803 0.045 0.000 0.762 59 Q CB 0.243 28.995 28.738 0.024 0.000 0.920 59 Q HN 0.197 nan 8.270 nan 0.000 0.287 60 K N 0.807 121.209 120.400 0.004 0.000 2.163 60 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 60 K C 1.776 178.320 176.600 -0.093 0.000 1.048 60 K CA 1.816 58.065 56.287 -0.064 0.000 0.928 60 K CB -0.482 31.947 32.500 -0.118 0.000 0.716 60 K HN 0.442 nan 8.250 nan 0.000 0.459 61 H N -0.030 119.051 119.070 0.018 0.000 2.418 61 H HA 0.158 4.714 4.556 -0.000 0.000 0.300 61 H C 2.039 177.395 175.328 0.047 0.000 1.041 61 H CA 0.610 56.669 56.048 0.019 0.000 1.364 61 H CB 0.289 30.047 29.762 -0.006 0.000 1.439 61 H HN 0.152 nan 8.280 nan 0.000 0.540 62 R N 0.581 121.189 120.500 0.180 0.000 2.285 62 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 62 R C 2.058 178.445 176.300 0.144 0.000 1.068 62 R CA 0.614 56.818 56.100 0.173 0.000 1.004 62 R CB 0.148 30.523 30.300 0.124 0.000 0.873 62 R HN 0.161 nan 8.270 nan 0.000 0.467 63 A N 1.114 123.993 122.820 0.098 0.000 1.855 63 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 63 A C 2.065 179.688 177.584 0.065 0.000 1.195 63 A CA 0.632 52.704 52.037 0.058 0.000 0.610 63 A CB -0.317 18.699 19.000 0.028 0.000 0.837 63 A HN 0.157 nan 8.150 nan 0.000 0.444 64 L N -1.124 120.147 121.223 0.080 0.000 2.141 64 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 64 L C 2.558 179.507 176.870 0.132 0.000 1.094 64 L CA 1.427 56.319 54.840 0.087 0.000 0.763 64 L CB -0.544 41.565 42.059 0.084 0.000 0.908 64 L HN 0.645 nan 8.230 nan 0.000 0.437 65 H N -0.088 119.008 119.070 0.043 0.000 2.256 65 H HA -0.159 4.397 4.556 0.000 0.000 0.299 65 H C 1.915 177.252 175.328 0.014 0.000 1.071 65 H CA 1.248 57.311 56.048 0.026 0.000 1.280 65 H CB -0.023 29.757 29.762 0.030 0.000 1.370 65 H HN 0.351 nan 8.280 nan 0.000 0.490 66 G N 0.254 109.022 108.800 -0.054 0.000 2.653 66 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.212 66 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.212 66 G C 1.536 176.402 174.900 -0.058 0.000 1.138 66 G CA 0.240 45.267 45.100 -0.122 0.000 0.782 66 G HN 0.341 nan 8.290 nan 0.000 0.535 67 L N -0.882 120.335 121.223 -0.010 0.000 2.265 67 L HA 0.062 4.402 4.340 -0.000 0.000 0.195 67 L C 3.051 179.958 176.870 0.061 0.000 1.083 67 L CA 1.002 55.854 54.840 0.021 0.000 0.798 67 L CB -0.330 41.752 42.059 0.038 0.000 0.989 67 L HN 0.142 nan 8.230 nan 0.000 0.472 68 T N -0.194 114.418 114.554 0.095 0.000 2.635 68 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 68 T C 1.870 176.564 174.700 -0.010 0.000 1.040 68 T CA 1.662 63.838 62.100 0.128 0.000 1.156 68 T CB -0.327 68.492 68.868 -0.081 0.000 0.863 68 T HN 0.218 nan 8.240 nan 0.000 0.430 69 R N 0.659 121.109 120.500 -0.084 0.000 2.132 69 R HA -0.191 4.149 4.340 -0.000 0.000 0.233 69 R C 2.462 178.744 176.300 -0.029 0.000 1.125 69 R CA 2.394 58.439 56.100 -0.091 0.000 0.914 69 R CB -1.120 29.102 30.300 -0.129 0.000 0.845 69 R HN 0.377 nan 8.270 nan 0.000 0.431 70 T N 2.409 116.950 114.554 -0.021 0.000 2.592 70 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 70 T C 1.955 176.685 174.700 0.051 0.000 1.060 70 T CA 2.065 64.170 62.100 0.008 0.000 1.167 70 T CB -0.424 68.444 68.868 -0.001 0.000 0.863 70 T HN 0.233 nan 8.240 nan 0.000 0.431 71 L N 0.581 121.862 121.223 0.097 0.000 1.990 71 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 71 L C 2.764 179.771 176.870 0.228 0.000 1.072 71 L CA 1.446 56.391 54.840 0.176 0.000 0.755 71 L CB -0.880 41.366 42.059 0.311 0.000 0.889 71 L HN 0.218 nan 8.230 nan 0.000 0.432 72 V N -0.370 119.659 119.914 0.191 0.000 2.270 72 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 72 V C 2.739 178.876 176.094 0.072 0.000 1.043 72 V CA 1.559 63.917 62.300 0.098 0.000 1.014 72 V CB -1.310 30.419 31.823 -0.156 0.000 0.645 72 V HN 0.468 nan 8.190 nan 0.000 0.447 73 A N 0.704 123.547 122.820 0.037 0.000 2.042 73 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 73 A C 2.100 179.733 177.584 0.082 0.000 1.167 73 A CA 2.199 54.260 52.037 0.041 0.000 0.649 73 A CB -0.798 18.216 19.000 0.024 0.000 0.809 73 A HN 0.626 nan 8.150 nan 0.000 0.457 74 N N 0.370 119.137 118.700 0.111 0.000 2.058 74 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 74 N C 1.971 177.595 175.510 0.190 0.000 1.037 74 N CA 1.688 54.838 53.050 0.167 0.000 0.848 74 N CB -0.672 37.884 38.487 0.116 0.000 1.021 74 N HN 0.461 nan 8.380 nan 0.000 0.422 75 A N 1.070 123.979 122.820 0.148 0.000 2.032 75 A HA -0.104 4.216 4.320 -0.000 0.000 0.221 75 A C 2.439 180.085 177.584 0.103 0.000 1.165 75 A CA 1.212 53.330 52.037 0.134 0.000 0.645 75 A CB -0.645 18.434 19.000 0.131 0.000 0.807 75 A HN 0.115 nan 8.150 nan 0.000 0.453 76 V N 0.764 120.727 119.914 0.083 0.000 2.222 76 V HA -0.226 3.894 4.120 -0.000 0.000 0.240 76 V C 2.165 178.272 176.094 0.023 0.000 1.040 76 V CA 1.958 64.285 62.300 0.045 0.000 0.988 76 V CB -0.682 31.160 31.823 0.032 0.000 0.633 76 V HN 0.470 nan 8.190 nan 0.000 0.452 77 K N 0.994 121.397 120.400 0.005 0.000 2.589 77 K HA -0.119 4.201 4.320 -0.000 0.000 0.195 77 K C 1.769 178.272 176.600 -0.161 0.000 1.042 77 K CA 1.211 57.443 56.287 -0.091 0.000 0.940 77 K CB -0.995 31.431 32.500 -0.124 0.000 0.776 77 K HN 0.621 nan 8.250 nan 0.000 0.487 78 G N 1.320 110.126 108.800 0.010 0.000 2.518 78 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.213 78 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.213 78 G C 1.608 176.523 174.900 0.023 0.000 1.226 78 G CA 0.825 45.977 45.100 0.086 0.000 0.822 78 G HN 0.179 nan 8.290 nan 0.000 0.546 79 V N -1.106 118.829 119.914 0.035 0.000 2.626 79 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 79 V C 2.628 178.719 176.094 -0.006 0.000 1.067 79 V CA 2.215 64.526 62.300 0.019 0.000 1.081 79 V CB -0.656 31.184 31.823 0.027 0.000 0.686 79 V HN 0.292 nan 8.190 nan 0.000 0.468 80 S N 1.036 116.724 115.700 -0.020 0.000 2.380 80 S HA -0.212 4.258 4.470 -0.000 0.000 0.217 80 S C 1.566 176.132 174.600 -0.056 0.000 1.036 80 S CA 2.162 60.340 58.200 -0.036 0.000 1.050 80 S CB -0.389 62.784 63.200 -0.045 0.000 1.016 80 S HN 0.842 nan 8.310 nan 0.000 0.419 81 D N -0.645 119.694 120.400 -0.102 0.000 2.520 81 D HA 0.319 4.959 4.640 -0.000 0.000 0.223 81 D C 0.949 177.162 176.300 -0.146 0.000 1.186 81 D CA 0.722 54.653 54.000 -0.114 0.000 0.821 81 D CB 0.514 41.236 40.800 -0.130 0.000 1.072 81 D HN 0.555 nan 8.370 nan 0.000 0.518 82 G N 0.744 109.438 108.800 -0.176 0.000 2.877 82 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.279 82 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.279 82 G C -1.077 173.639 174.900 -0.306 0.000 1.431 82 G CA -0.643 44.377 45.100 -0.133 0.000 0.883 82 G HN 0.167 nan 8.290 nan 0.000 0.547 83 Y N -0.889 119.407 120.300 -0.006 0.000 2.598 83 Y HA 0.775 5.325 4.550 -0.000 0.000 0.340 83 Y C 0.811 176.702 175.900 -0.015 0.000 1.038 83 Y CA 0.068 58.164 58.100 -0.005 0.000 1.100 83 Y CB 2.816 41.273 38.460 -0.004 0.000 1.281 83 Y HN 1.051 nan 8.280 nan 0.000 0.488 84 T N 2.303 116.964 114.554 0.178 0.000 4.128 84 T HA 0.425 4.775 4.350 -0.000 0.000 0.376 84 T C -1.742 173.007 174.700 0.082 0.000 1.109 84 T CA -0.465 61.684 62.100 0.082 0.000 1.087 84 T CB -0.040 68.851 68.868 0.038 0.000 1.190 84 T HN 0.513 nan 8.240 nan 0.000 0.473 85 I N 4.686 125.287 120.570 0.050 0.000 2.385 85 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 85 I C 0.139 176.253 176.117 -0.005 0.000 0.988 85 I CA -1.086 60.245 61.300 0.052 0.000 1.265 85 I CB 1.418 39.438 38.000 0.035 0.000 1.388 85 I HN 0.535 nan 8.210 nan 0.000 0.480 86 N N 7.401 126.106 118.700 0.009 0.000 2.437 86 N HA 0.466 5.206 4.740 -0.000 0.000 0.259 86 N C -0.818 174.652 175.510 -0.066 0.000 0.983 86 N CA -0.378 52.666 53.050 -0.010 0.000 0.937 86 N CB 2.013 40.516 38.487 0.025 0.000 1.122 86 N HN 0.402 nan 8.380 nan 0.000 0.499 87 L N 0.864 122.035 121.223 -0.086 0.000 2.343 87 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 87 L C 0.735 177.580 176.870 -0.043 0.000 1.056 87 L CA -0.574 54.194 54.840 -0.120 0.000 0.804 87 L CB 1.510 43.492 42.059 -0.128 0.000 1.203 87 L HN 0.373 nan 8.230 nan 0.000 0.440 88 E N 2.913 123.094 120.200 -0.032 0.000 2.145 88 E HA 0.418 4.768 4.350 -0.000 0.000 0.270 88 E C -1.276 175.339 176.600 0.024 0.000 0.906 88 E CA -0.634 55.770 56.400 0.007 0.000 0.761 88 E CB 1.401 31.114 29.700 0.021 0.000 1.116 88 E HN 0.466 nan 8.360 nan 0.000 0.408 89 L N 4.171 125.418 121.223 0.040 0.000 2.375 89 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 89 L C 0.306 177.223 176.870 0.078 0.000 1.107 89 L CA -0.238 54.654 54.840 0.086 0.000 0.806 89 L CB 1.137 43.249 42.059 0.088 0.000 1.146 89 L HN 0.534 nan 8.230 nan 0.000 0.447 90 R N 1.012 121.568 120.500 0.093 0.000 2.664 90 R HA 0.630 4.970 4.340 -0.000 0.000 0.266 90 R C -1.001 175.080 176.300 -0.365 0.000 1.046 90 R CA 0.076 56.142 56.100 -0.057 0.000 0.885 90 R CB 2.130 32.407 30.300 -0.039 0.000 1.254 90 R HN 0.802 nan 8.270 nan 0.000 0.465 91 G N 0.736 109.316 108.800 -0.367 0.000 2.612 91 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 91 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 91 G C -1.015 173.628 174.900 -0.429 0.000 1.274 91 G CA -0.588 44.160 45.100 -0.586 0.000 0.849 91 G HN 0.521 nan 8.290 nan 0.000 0.595 92 V N 1.443 121.172 119.914 -0.308 0.000 3.083 92 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 92 V C 2.438 178.601 176.094 0.114 0.000 1.151 92 V CA 2.086 64.338 62.300 -0.080 0.000 1.275 92 V CB 0.666 32.464 31.823 -0.042 0.000 0.950 92 V HN 2.764 nan 8.190 nan 0.000 0.506 93 G N 3.112 111.986 108.800 0.123 0.000 2.332 93 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.302 93 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.302 93 G C 0.081 175.147 174.900 0.277 0.000 1.005 93 G CA 0.699 45.902 45.100 0.172 0.000 0.713 93 G HN 0.468 nan 8.290 nan 0.000 0.526 94 F N 0.627 120.566 119.950 -0.019 0.000 2.518 94 F HA 0.548 5.075 4.527 -0.000 0.000 0.359 94 F C 1.290 177.070 175.800 -0.033 0.000 1.118 94 F CA -0.235 57.747 58.000 -0.030 0.000 1.287 94 F CB 0.751 39.734 39.000 -0.028 0.000 1.132 94 F HN 0.549 nan 8.300 nan 0.000 0.587 95 R N 1.048 121.585 120.500 0.062 0.000 2.725 95 R HA 0.776 5.116 4.340 -0.000 0.000 0.254 95 R C -2.269 174.007 176.300 -0.040 0.000 1.076 95 R CA -1.080 55.031 56.100 0.019 0.000 0.940 95 R CB 0.856 31.167 30.300 0.020 0.000 1.260 95 R HN 0.669 nan 8.270 nan 0.000 0.466 96 A N 2.101 124.901 122.820 -0.033 0.000 2.356 96 A HA 0.582 4.902 4.320 -0.000 0.000 0.310 96 A C -0.510 177.045 177.584 -0.049 0.000 1.075 96 A CA -0.833 51.167 52.037 -0.062 0.000 0.746 96 A CB 1.621 20.582 19.000 -0.064 0.000 1.221 96 A HN 0.884 nan 8.150 nan 0.000 0.443 97 K N 0.611 120.972 120.400 -0.064 0.000 2.253 97 K HA 0.645 4.965 4.320 -0.000 0.000 0.225 97 K C -0.835 175.732 176.600 -0.055 0.000 1.037 97 K CA 0.180 56.438 56.287 -0.048 0.000 0.928 97 K CB 0.133 32.606 32.500 -0.045 0.000 1.057 97 K HN 0.907 nan 8.250 nan 0.000 0.462 98 L N 0.348 121.525 121.223 -0.077 0.000 5.666 98 L HA -0.026 4.314 4.340 -0.000 0.000 0.234 98 L C -2.262 174.572 176.870 -0.061 0.000 1.113 98 L CA 0.335 55.124 54.840 -0.084 0.000 0.662 98 L CB -0.316 41.714 42.059 -0.049 0.000 1.363 98 L HN 0.301 nan 8.230 nan 0.000 0.105 99 T N 4.450 118.963 114.554 -0.068 0.000 3.008 99 T HA 0.703 5.053 4.350 -0.000 0.000 0.328 99 T C 0.697 175.378 174.700 -0.032 0.000 1.020 99 T CA 0.448 62.521 62.100 -0.046 0.000 1.043 99 T CB 1.000 69.837 68.868 -0.052 0.000 1.010 99 T HN 1.969 nan 8.240 nan 0.000 0.466 100 G N 4.115 112.908 108.800 -0.013 0.000 4.163 100 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.300 100 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.300 100 G C 0.604 175.517 174.900 0.022 0.000 1.488 100 G CA 0.787 45.889 45.100 0.004 0.000 1.052 100 G HN 0.655 nan 8.290 nan 0.000 0.687 101 K N 0.516 120.936 120.400 0.034 0.000 2.567 101 K HA 0.638 4.958 4.320 -0.000 0.000 0.218 101 K C 0.793 177.452 176.600 0.098 0.000 1.440 101 K CA 0.461 56.808 56.287 0.099 0.000 0.995 101 K CB 1.433 34.009 32.500 0.127 0.000 1.186 101 K HN 0.921 nan 8.250 nan 0.000 0.593 102 A N 2.511 125.309 122.820 -0.037 0.000 2.484 102 A HA 0.201 4.521 4.320 -0.000 0.000 0.268 102 A C 0.071 177.368 177.584 -0.478 0.000 1.114 102 A CA -0.320 51.586 52.037 -0.217 0.000 0.780 102 A CB -0.197 18.724 19.000 -0.133 0.000 1.061 102 A HN 0.290 nan 8.150 nan 0.000 0.505 103 L N 2.036 122.570 121.223 -1.149 0.000 2.514 103 L HA 0.154 4.494 4.340 -0.000 0.000 0.280 103 L C 0.492 177.078 176.870 -0.473 0.000 1.223 103 L CA 0.978 55.240 54.840 -0.963 0.000 0.864 103 L CB 0.330 41.551 42.059 -1.397 0.000 1.118 103 L HN 0.746 nan 8.230 nan 0.000 0.494 104 E N 5.199 125.224 120.200 -0.292 0.000 2.207 104 E HA 0.271 4.621 4.350 -0.000 0.000 0.250 104 E C -0.743 175.757 176.600 -0.167 0.000 0.890 104 E CA -0.725 55.557 56.400 -0.197 0.000 0.749 104 E CB 0.644 30.260 29.700 -0.140 0.000 1.193 104 E HN 0.608 nan 8.360 nan 0.000 0.423 105 M N 2.204 121.697 119.600 -0.180 0.000 2.163 105 M HA 0.247 4.727 4.480 -0.000 0.000 0.305 105 M C 0.256 176.443 176.300 -0.188 0.000 1.166 105 M CA 0.078 55.263 55.300 -0.190 0.000 1.132 105 M CB 0.440 32.902 32.600 -0.230 0.000 1.413 105 M HN 0.480 nan 8.290 nan 0.000 0.478 106 N N 2.118 120.672 118.700 -0.243 0.000 3.866 106 N HA 0.105 4.845 4.740 -0.000 0.000 0.151 106 N C -1.716 173.564 175.510 -0.382 0.000 1.455 106 N CA -0.050 52.858 53.050 -0.236 0.000 1.007 106 N CB 0.363 38.773 38.487 -0.129 0.000 1.739 106 N HN 0.600 nan 8.380 nan 0.000 0.709 107 I N -0.512 119.662 120.570 -0.661 0.000 2.976 107 I HA 0.518 4.688 4.170 -0.000 0.000 0.328 107 I C 0.937 176.366 176.117 -1.148 0.000 1.396 107 I CA -0.214 60.259 61.300 -1.378 0.000 0.869 107 I CB -0.093 37.000 38.000 -1.512 0.000 2.156 107 I HN 0.428 nan 8.210 nan 0.000 0.595 108 G N 1.983 110.510 108.800 -0.455 0.000 2.147 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 108 G C -0.653 174.425 174.900 0.297 0.000 1.005 108 G CA -0.076 45.017 45.100 -0.011 0.000 0.713 108 G HN 0.486 nan 8.290 nan 0.000 0.515 109 Y N 0.491 120.706 120.300 -0.143 0.000 2.328 109 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 109 Y C 1.744 177.599 175.900 -0.074 0.000 0.966 109 Y CA -1.191 56.858 58.100 -0.086 0.000 1.136 109 Y CB 1.617 40.033 38.460 -0.074 0.000 1.170 109 Y HN 0.092 nan 8.280 nan 0.000 0.470 110 S N 1.751 117.471 115.700 0.032 0.000 2.455 110 S HA -0.229 4.241 4.470 -0.000 0.000 0.252 110 S C 0.262 174.749 174.600 -0.189 0.000 1.075 110 S CA 1.747 59.884 58.200 -0.104 0.000 1.038 110 S CB -0.491 62.623 63.200 -0.142 0.000 0.835 110 S HN 0.570 nan 8.310 nan 0.000 0.482 111 H N -0.679 118.424 119.070 0.054 0.000 2.865 111 H HA 0.338 4.894 4.556 -0.000 0.000 0.362 111 H C -2.358 172.989 175.328 0.032 0.000 1.114 111 H CA -2.021 54.044 56.048 0.028 0.000 1.208 111 H CB 1.452 31.224 29.762 0.017 0.000 1.727 111 H HN 0.051 nan 8.280 nan 0.000 0.534 112 P HA -0.023 nan 4.420 nan 0.000 0.275 112 P C -0.553 176.734 177.300 -0.021 0.000 1.262 112 P CA -0.189 62.912 63.100 0.002 0.000 0.834 112 P CB 1.003 32.693 31.700 -0.016 0.000 1.098 113 V N 0.492 120.351 119.914 -0.092 0.000 2.509 113 V HA 0.297 4.417 4.120 -0.000 0.000 0.289 113 V C 0.321 176.347 176.094 -0.114 0.000 1.026 113 V CA -0.433 61.809 62.300 -0.097 0.000 0.872 113 V CB 1.154 32.885 31.823 -0.152 0.000 1.017 113 V HN 0.332 nan 8.190 nan 0.000 0.436 114 I N 5.697 126.212 120.570 -0.092 0.000 2.396 114 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 114 I C -0.466 175.583 176.117 -0.114 0.000 0.999 114 I CA -0.215 61.018 61.300 -0.112 0.000 1.310 114 I CB 1.320 39.268 38.000 -0.086 0.000 1.404 114 I HN 0.444 nan 8.210 nan 0.000 0.496 115 I N 5.568 126.032 120.570 -0.177 0.000 2.533 115 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 115 I C -0.388 175.626 176.117 -0.172 0.000 1.056 115 I CA -0.556 60.653 61.300 -0.151 0.000 1.057 115 I CB 2.098 39.993 38.000 -0.176 0.000 1.240 115 I HN 0.578 nan 8.210 nan 0.000 0.423 116 E N 8.130 128.330 120.200 -0.001 0.000 2.145 116 E HA 0.436 4.786 4.350 -0.000 0.000 0.270 116 E C -2.443 174.308 176.600 0.253 0.000 0.906 116 E CA -2.001 54.448 56.400 0.082 0.000 0.761 116 E CB 1.710 31.436 29.700 0.043 0.000 1.116 116 E HN 0.283 nan 8.360 nan 0.000 0.408 117 P HA 0.126 nan 4.420 nan 0.000 0.269 117 P C -2.512 174.859 177.300 0.119 0.000 1.209 117 P CA -0.973 62.314 63.100 0.312 0.000 0.776 117 P CB 0.402 32.269 31.700 0.278 0.000 0.876 118 P HA 0.157 nan 4.420 nan 0.000 0.279 118 P C -0.484 176.825 177.300 0.014 0.000 1.252 118 P CA -0.578 62.537 63.100 0.025 0.000 0.811 118 P CB 0.566 32.269 31.700 0.005 0.000 1.035 119 A N 1.063 123.891 122.820 0.014 0.000 2.729 119 A HA 0.391 4.711 4.320 -0.000 0.000 0.291 119 A C 1.287 178.873 177.584 0.003 0.000 1.574 119 A CA 0.924 52.968 52.037 0.011 0.000 1.194 119 A CB -2.012 16.995 19.000 0.011 0.000 1.047 119 A HN 0.834 nan 8.150 nan 0.000 0.578 120 G N 0.749 109.549 108.800 -0.001 0.000 3.302 120 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 120 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 120 G C 0.051 174.938 174.900 -0.022 0.000 1.008 120 G CA 0.183 45.279 45.100 -0.007 0.000 0.852 120 G HN 0.905 nan 8.290 nan 0.000 0.485 121 V N 1.683 121.570 119.914 -0.046 0.000 2.975 121 V HA 0.865 4.985 4.120 -0.000 0.000 0.318 121 V C 0.366 176.398 176.094 -0.104 0.000 1.077 121 V CA 0.288 62.531 62.300 -0.095 0.000 1.000 121 V CB 1.786 33.510 31.823 -0.165 0.000 1.066 121 V HN 0.849 nan 8.190 nan 0.000 0.452 122 T N -0.501 113.965 114.554 -0.145 0.000 2.916 122 T HA 0.683 5.033 4.350 -0.000 0.000 0.298 122 T C -0.961 173.652 174.700 -0.146 0.000 1.031 122 T CA -0.428 61.622 62.100 -0.084 0.000 0.993 122 T CB 1.045 69.908 68.868 -0.008 0.000 1.045 122 T HN 0.146 nan 8.240 nan 0.000 0.454 123 F N 1.457 121.406 119.950 -0.003 0.000 2.370 123 F HA 0.757 5.284 4.527 0.000 0.000 0.319 123 F C 0.922 176.718 175.800 -0.006 0.000 1.129 123 F CA -0.196 57.799 58.000 -0.008 0.000 1.109 123 F CB 1.283 40.274 39.000 -0.015 0.000 1.262 123 F HN 1.040 nan 8.300 nan 0.000 0.534 124 A N 0.680 123.625 122.820 0.209 0.000 2.594 124 A HA 0.824 5.144 4.320 -0.000 0.000 0.295 124 A C -1.907 175.733 177.584 0.094 0.000 1.071 124 A CA -0.679 51.424 52.037 0.110 0.000 0.685 124 A CB 1.643 20.680 19.000 0.063 0.000 1.285 124 A HN 0.498 nan 8.150 nan 0.000 0.405 125 V N 2.766 122.714 119.914 0.057 0.000 2.655 125 V HA 0.483 4.603 4.120 -0.000 0.000 0.301 125 V C -1.730 174.379 176.094 0.026 0.000 1.082 125 V CA -0.621 61.702 62.300 0.038 0.000 0.899 125 V CB 1.525 33.361 31.823 0.023 0.000 1.014 125 V HN 0.981 nan 8.190 nan 0.000 0.429 126 P HA 0.194 nan 4.420 nan 0.000 0.197 126 P C -0.092 177.217 177.300 0.014 0.000 1.188 126 P CA 0.299 63.409 63.100 0.017 0.000 0.873 126 P CB 0.612 32.323 31.700 0.017 0.000 0.712 127 E N 2.279 122.487 120.200 0.014 0.000 2.197 127 E HA 0.271 4.621 4.350 -0.000 0.000 0.281 127 E C -2.138 174.470 176.600 0.013 0.000 0.995 127 E CA -2.590 53.817 56.400 0.012 0.000 0.808 127 E CB 0.808 30.516 29.700 0.013 0.000 1.093 127 E HN 0.171 nan 8.360 nan 0.000 0.394 128 P HA -0.080 nan 4.420 nan 0.000 0.233 128 P C -0.414 176.897 177.300 0.018 0.000 1.576 128 P CA 0.399 63.504 63.100 0.008 0.000 0.962 128 P CB -0.636 31.066 31.700 0.003 0.000 1.859 129 T N -2.797 111.770 114.554 0.022 0.000 4.864 129 T HA 0.116 4.466 4.350 -0.000 0.000 0.325 129 T C 0.073 174.789 174.700 0.026 0.000 0.880 129 T CA -0.576 61.543 62.100 0.033 0.000 0.689 129 T CB -0.457 68.431 68.868 0.033 0.000 0.862 129 T HN 0.249 nan 8.240 nan 0.000 0.460 130 R N 1.496 122.008 120.500 0.021 0.000 2.810 130 R HA 0.521 4.861 4.340 -0.000 0.000 0.280 130 R C -1.349 174.962 176.300 0.020 0.000 1.517 130 R CA -0.504 55.606 56.100 0.018 0.000 1.063 130 R CB 0.537 30.848 30.300 0.018 0.000 1.275 130 R HN 0.343 nan 8.270 nan 0.000 0.464 131 I N 2.098 122.678 120.570 0.017 0.000 2.532 131 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 131 I C 0.066 176.202 176.117 0.033 0.000 1.014 131 I CA -0.110 61.213 61.300 0.038 0.000 1.340 131 I CB 1.188 39.218 38.000 0.050 0.000 1.422 131 I HN 0.454 nan 8.210 nan 0.000 0.528 132 D N 4.537 124.976 120.400 0.064 0.000 2.787 132 D HA 0.397 5.037 4.640 -0.000 0.000 0.246 132 D C -1.472 174.840 176.300 0.020 0.000 1.150 132 D CA -0.281 53.740 54.000 0.034 0.000 0.864 132 D CB 2.543 43.365 40.800 0.035 0.000 1.481 132 D HN 0.130 nan 8.370 nan 0.000 0.509 133 V N 3.043 122.931 119.914 -0.043 0.000 2.380 133 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 133 V C 0.517 176.558 176.094 -0.089 0.000 1.011 133 V CA -0.601 61.613 62.300 -0.143 0.000 0.826 133 V CB 0.959 32.658 31.823 -0.207 0.000 1.040 133 V HN 0.523 nan 8.190 nan 0.000 0.441 134 S N 2.876 118.535 115.700 -0.068 0.000 2.686 134 S HA 0.947 5.417 4.470 -0.000 0.000 0.270 134 S C 0.324 174.907 174.600 -0.028 0.000 1.194 134 S CA 0.555 58.746 58.200 -0.016 0.000 0.990 134 S CB 1.627 64.825 63.200 -0.004 0.000 1.029 134 S HN 1.366 nan 8.310 nan 0.000 0.560 135 G N -0.125 108.691 108.800 0.027 0.000 2.337 135 G HA2 0.296 4.256 3.960 -0.000 0.000 0.298 135 G HA3 0.296 4.256 3.960 -0.000 0.000 0.298 135 G C -0.542 174.421 174.900 0.104 0.000 1.335 135 G CA -0.179 44.938 45.100 0.029 0.000 0.875 135 G HN 0.564 nan 8.290 nan 0.000 0.579 136 I N -0.415 120.209 120.570 0.090 0.000 2.947 136 I HA 0.252 4.422 4.170 -0.000 0.000 0.263 136 I C 0.907 177.130 176.117 0.176 0.000 1.130 136 I CA 0.365 61.750 61.300 0.141 0.000 1.448 136 I CB -0.114 37.933 38.000 0.078 0.000 1.222 136 I HN 0.460 nan 8.210 nan 0.000 0.453 137 D N 2.158 122.591 120.400 0.053 0.000 2.338 137 D HA 0.014 4.654 4.640 -0.000 0.000 0.255 137 D C 1.339 177.528 176.300 -0.184 0.000 1.237 137 D CA 0.154 54.140 54.000 -0.025 0.000 0.883 137 D CB 0.872 41.648 40.800 -0.041 0.000 1.087 137 D HN 0.132 nan 8.370 nan 0.000 0.485 138 K N 2.983 123.104 120.400 -0.465 0.000 2.077 138 K HA -0.317 4.003 4.320 -0.000 0.000 0.213 138 K C 1.467 177.783 176.600 -0.474 0.000 1.051 138 K CA 1.705 57.349 56.287 -1.072 0.000 0.929 138 K CB 0.117 31.921 32.500 -1.160 0.000 0.715 138 K HN 0.613 nan 8.250 nan 0.000 0.451 139 Q N 0.523 120.158 119.800 -0.275 0.000 1.856 139 Q HA -0.210 4.130 4.340 -0.000 0.000 0.233 139 Q C 2.231 178.155 176.000 -0.128 0.000 0.995 139 Q CA 1.936 57.642 55.803 -0.162 0.000 0.877 139 Q CB -0.454 28.217 28.738 -0.112 0.000 0.937 139 Q HN 0.301 nan 8.270 nan 0.000 0.423 140 L N 0.331 121.494 121.223 -0.100 0.000 2.125 140 L HA -0.388 3.952 4.340 -0.000 0.000 0.234 140 L C 2.468 179.284 176.870 -0.089 0.000 1.110 140 L CA 1.845 56.638 54.840 -0.079 0.000 0.832 140 L CB -1.017 41.001 42.059 -0.069 0.000 0.922 140 L HN 0.237 nan 8.230 nan 0.000 0.449 141 V N -0.286 119.565 119.914 -0.105 0.000 2.250 141 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 141 V C 2.509 178.560 176.094 -0.071 0.000 1.060 141 V CA 2.300 64.543 62.300 -0.096 0.000 1.030 141 V CB -1.569 30.216 31.823 -0.063 0.000 0.643 141 V HN 0.668 nan 8.190 nan 0.000 0.445 142 G N -0.608 108.152 108.800 -0.067 0.000 2.434 142 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 142 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 142 G C 1.270 176.165 174.900 -0.009 0.000 1.202 142 G CA 0.529 45.624 45.100 -0.009 0.000 0.788 142 G HN 0.609 nan 8.290 nan 0.000 0.539 143 Q N 0.010 119.789 119.800 -0.034 0.000 2.624 143 Q HA 0.125 4.465 4.340 -0.000 0.000 0.219 143 Q C 1.110 177.097 176.000 -0.022 0.000 0.973 143 Q CA 0.071 55.859 55.803 -0.025 0.000 0.983 143 Q CB 0.028 28.743 28.738 -0.038 0.000 0.992 143 Q HN 0.436 nan 8.270 nan 0.000 0.574 144 V N -1.795 118.102 119.914 -0.029 0.000 3.744 144 V HA 0.020 4.140 4.120 -0.000 0.000 0.183 144 V C 1.616 177.700 176.094 -0.016 0.000 1.397 144 V CA 0.707 62.990 62.300 -0.028 0.000 1.244 144 V CB -0.506 31.266 31.823 -0.085 0.000 1.227 144 V HN 0.234 nan 8.190 nan 0.000 0.569 145 A N 0.691 123.476 122.820 -0.059 0.000 2.084 145 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 145 A C 2.213 179.783 177.584 -0.024 0.000 1.161 145 A CA 2.559 54.563 52.037 -0.055 0.000 0.653 145 A CB -0.640 18.302 19.000 -0.097 0.000 0.802 145 A HN 0.780 nan 8.150 nan 0.000 0.457 146 A N 1.113 123.938 122.820 0.008 0.000 1.841 146 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 146 A C 1.809 179.415 177.584 0.037 0.000 1.199 146 A CA 1.755 53.816 52.037 0.040 0.000 0.621 146 A CB -0.825 18.206 19.000 0.052 0.000 0.835 146 A HN 0.607 nan 8.150 nan 0.000 0.445 147 N N 0.130 118.855 118.700 0.041 0.000 2.405 147 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 147 N C 1.560 177.097 175.510 0.045 0.000 1.021 147 N CA 1.542 54.620 53.050 0.046 0.000 0.891 147 N CB -0.528 37.992 38.487 0.055 0.000 0.955 147 N HN 0.346 nan 8.380 nan 0.000 0.443 148 V N 0.840 120.783 119.914 0.049 0.000 2.379 148 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 148 V C 2.046 178.143 176.094 0.005 0.000 1.035 148 V CA 0.872 63.194 62.300 0.036 0.000 1.035 148 V CB -0.363 31.502 31.823 0.069 0.000 0.673 148 V HN 0.217 nan 8.190 nan 0.000 0.457 149 R N 0.326 120.823 120.500 -0.005 0.000 2.389 149 R HA -0.033 4.307 4.340 -0.000 0.000 0.210 149 R C 1.182 177.509 176.300 0.046 0.000 1.157 149 R CA 0.624 56.728 56.100 0.007 0.000 1.169 149 R CB -0.124 30.178 30.300 0.003 0.000 1.004 149 R HN 0.472 nan 8.270 nan 0.000 0.482 150 K N -1.834 118.589 120.400 0.039 0.000 2.562 150 K HA 0.088 4.408 4.320 -0.000 0.000 0.218 150 K C 1.090 177.719 176.600 0.049 0.000 1.374 150 K CA 0.016 56.335 56.287 0.053 0.000 0.996 150 K CB 1.054 33.586 32.500 0.053 0.000 1.127 150 K HN -0.029 nan 8.250 nan 0.000 0.603 151 V N 1.262 121.183 119.914 0.012 0.000 3.078 151 V HA -0.074 4.046 4.120 -0.000 0.000 0.265 151 V C 0.435 176.504 176.094 -0.042 0.000 1.122 151 V CA 0.986 63.266 62.300 -0.033 0.000 1.141 151 V CB -0.707 31.049 31.823 -0.112 0.000 0.735 151 V HN 0.233 nan 8.190 nan 0.000 0.498 152 R N 0.473 120.988 120.500 0.025 0.000 3.179 152 R HA 0.221 4.561 4.340 -0.000 0.000 0.288 152 R C -0.913 175.464 176.300 0.128 0.000 1.263 152 R CA -0.209 55.949 56.100 0.097 0.000 1.013 152 R CB 0.318 30.632 30.300 0.022 0.000 1.379 152 R HN 0.208 nan 8.270 nan 0.000 0.367 153 K N 4.581 125.062 120.400 0.136 0.000 2.298 153 K HA 0.297 4.617 4.320 -0.000 0.000 0.280 153 K C -2.167 174.518 176.600 0.142 0.000 1.032 153 K CA -1.674 54.688 56.287 0.125 0.000 0.958 153 K CB 0.637 33.203 32.500 0.110 0.000 0.978 153 K HN 0.350 nan 8.250 nan 0.000 0.472 154 P HA -0.116 nan 4.420 nan 0.000 0.261 154 P C -1.049 176.326 177.300 0.124 0.000 1.173 154 P CA 0.229 63.401 63.100 0.119 0.000 0.760 154 P CB 0.330 32.089 31.700 0.098 0.000 0.783 155 D N 2.166 122.651 120.400 0.142 0.000 2.256 155 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 155 D C 0.383 176.783 176.300 0.166 0.000 1.093 155 D CA -0.761 53.346 54.000 0.178 0.000 0.882 155 D CB 1.072 42.001 40.800 0.215 0.000 1.185 155 D HN 0.270 nan 8.370 nan 0.000 0.437 156 A N 2.177 125.106 122.820 0.181 0.000 2.176 156 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 156 A C -0.183 177.287 177.584 -0.190 0.000 1.327 156 A CA 0.362 52.395 52.037 -0.007 0.000 1.015 156 A CB -0.945 18.009 19.000 -0.077 0.000 0.818 156 A HN 0.634 nan 8.150 nan 0.000 0.500 157 Y N -3.890 116.375 120.300 -0.059 0.000 2.506 157 Y HA 0.187 4.737 4.550 -0.000 0.000 0.290 157 Y C 1.285 176.941 175.900 -0.406 0.000 1.003 157 Y CA -0.173 57.810 58.100 -0.195 0.000 1.082 157 Y CB 0.704 39.071 38.460 -0.155 0.000 1.399 157 Y HN 0.510 nan 8.280 nan 0.000 0.586 158 H N -1.240 117.919 119.070 0.149 0.000 3.627 158 H HA 0.272 4.828 4.556 -0.000 0.000 0.262 158 H C 1.559 176.894 175.328 0.012 0.000 1.166 158 H CA 0.263 56.345 56.048 0.056 0.000 1.122 158 H CB 0.841 30.621 29.762 0.031 0.000 1.787 158 H HN 0.273 nan 8.280 nan 0.000 0.783 159 G N 2.627 111.499 108.800 0.121 0.000 2.380 159 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.298 159 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.298 159 G C 0.438 175.359 174.900 0.035 0.000 0.989 159 G CA 0.978 46.122 45.100 0.074 0.000 0.836 159 G HN 0.341 nan 8.290 nan 0.000 0.511 160 K N -0.361 120.041 120.400 0.004 0.000 2.188 160 K HA 0.508 4.828 4.320 -0.000 0.000 0.246 160 K C 1.187 177.808 176.600 0.035 0.000 1.026 160 K CA 0.288 56.477 56.287 -0.163 0.000 0.871 160 K CB 0.251 32.539 32.500 -0.352 0.000 1.042 160 K HN 1.339 nan 8.250 nan 0.000 0.509 161 G N -1.007 107.872 108.800 0.133 0.000 2.500 161 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.209 161 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.209 161 G C -0.826 174.187 174.900 0.188 0.000 1.283 161 G CA -0.647 44.648 45.100 0.325 0.000 0.960 161 G HN 0.414 nan 8.290 nan 0.000 0.528 162 V N 1.487 121.478 119.914 0.128 0.000 2.785 162 V HA 0.871 4.991 4.120 -0.000 0.000 0.300 162 V C 0.770 176.894 176.094 0.051 0.000 1.062 162 V CA 0.927 63.262 62.300 0.058 0.000 1.029 162 V CB 1.279 33.111 31.823 0.015 0.000 1.024 162 V HN 1.415 nan 8.190 nan 0.000 0.477 163 R N 1.609 122.114 120.500 0.008 0.000 2.780 163 R HA 0.413 4.753 4.340 -0.000 0.000 0.280 163 R C -1.920 174.385 176.300 0.008 0.000 1.016 163 R CA -0.887 55.249 56.100 0.060 0.000 0.854 163 R CB 0.627 30.991 30.300 0.105 0.000 1.293 163 R HN 0.271 nan 8.270 nan 0.000 0.483 164 F N 2.312 122.281 119.950 0.032 0.000 2.406 164 F HA 0.206 4.733 4.527 -0.000 0.000 0.358 164 F C 1.559 177.374 175.800 0.024 0.000 1.161 164 F CA -0.122 57.895 58.000 0.028 0.000 1.185 164 F CB 0.947 39.961 39.000 0.023 0.000 1.421 164 F HN 0.527 nan 8.300 nan 0.000 0.576 165 V N 2.031 122.035 119.914 0.150 0.000 2.541 165 V HA -0.423 3.697 4.120 -0.000 0.000 0.197 165 V C 1.926 178.078 176.094 0.096 0.000 0.970 165 V CA 2.151 64.511 62.300 0.100 0.000 1.112 165 V CB -1.645 30.230 31.823 0.085 0.000 1.055 165 V HN 0.870 nan 8.190 nan 0.000 0.484 166 G N 1.237 110.097 108.800 0.099 0.000 3.316 166 G HA2 0.350 4.310 3.960 -0.000 0.000 0.255 166 G HA3 0.350 4.310 3.960 -0.000 0.000 0.255 166 G C -0.129 174.815 174.900 0.073 0.000 0.880 166 G CA 0.104 45.245 45.100 0.068 0.000 1.956 166 G HN 0.668 nan 8.290 nan 0.000 0.634 167 E N 0.262 120.518 120.200 0.092 0.000 2.227 167 E HA 0.277 4.627 4.350 -0.000 0.000 0.282 167 E C 0.109 176.740 176.600 0.052 0.000 1.015 167 E CA -0.428 56.028 56.400 0.093 0.000 0.823 167 E CB 0.820 30.604 29.700 0.139 0.000 1.081 167 E HN 0.341 nan 8.360 nan 0.000 0.396 168 Q N 5.316 125.134 119.800 0.030 0.000 2.509 168 Q HA 0.302 4.642 4.340 -0.000 0.000 0.230 168 Q C -1.056 174.952 176.000 0.014 0.000 1.089 168 Q CA -0.387 55.425 55.803 0.015 0.000 0.901 168 Q CB 0.325 29.063 28.738 0.000 0.000 1.208 168 Q HN 0.475 nan 8.270 nan 0.000 0.529 169 I N 3.182 123.762 120.570 0.017 0.000 2.448 169 I HA 0.434 4.604 4.170 -0.000 0.000 0.281 169 I C 0.124 176.238 176.117 -0.005 0.000 1.027 169 I CA -0.532 60.775 61.300 0.011 0.000 1.111 169 I CB 0.801 38.819 38.000 0.030 0.000 1.236 169 I HN 0.549 nan 8.210 nan 0.000 0.452 170 A N 7.048 129.854 122.820 -0.023 0.000 2.272 170 A HA 0.802 5.122 4.320 -0.000 0.000 0.275 170 A C -0.496 177.046 177.584 -0.069 0.000 1.096 170 A CA -0.260 51.753 52.037 -0.041 0.000 0.822 170 A CB 0.601 19.574 19.000 -0.046 0.000 1.088 170 A HN 0.568 nan 8.150 nan 0.000 0.495 171 L N 0.650 121.817 121.223 -0.093 0.000 2.372 171 L HA 0.373 4.713 4.340 -0.000 0.000 0.274 171 L C 1.317 178.059 176.870 -0.214 0.000 0.988 171 L CA -0.285 54.463 54.840 -0.154 0.000 0.833 171 L CB 1.415 43.395 42.059 -0.132 0.000 1.236 171 L HN 1.004 nan 8.230 nan 0.000 0.410 172 K N 4.236 124.432 120.400 -0.339 0.000 2.052 172 K HA -0.116 4.204 4.320 -0.000 0.000 0.215 172 K C 0.572 177.002 176.600 -0.283 0.000 1.053 172 K CA 1.513 57.581 56.287 -0.364 0.000 0.934 172 K CB -0.022 32.107 32.500 -0.619 0.000 0.717 172 K HN 0.883 nan 8.250 nan 0.000 0.450 173 A N -1.567 121.056 122.820 -0.328 0.000 2.435 173 A HA -0.041 4.279 4.320 -0.000 0.000 0.686 173 A C 0.392 177.981 177.584 0.008 0.000 0.139 173 A CA 0.678 52.656 52.037 -0.097 0.000 0.030 173 A CB -1.491 17.457 19.000 -0.086 0.000 3.973 173 A HN 0.666 nan 8.150 nan 0.000 0.548 174 G N 2.252 111.130 108.800 0.129 0.000 2.887 174 G HA2 0.513 4.473 3.960 -0.000 0.000 0.210 174 G HA3 0.513 4.473 3.960 -0.000 0.000 0.210 174 G C 0.374 175.314 174.900 0.068 0.000 1.964 174 G CA 0.236 45.411 45.100 0.125 0.000 0.738 174 G HN 0.865 nan 8.290 nan 0.000 0.790 175 K N 0.000 120.439 120.400 0.065 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.313 56.287 0.043 0.000 0.838 175 K CB 0.000 32.522 32.500 0.036 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543