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 2bv8_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA SADSQGRFLS NGELQSINGR YQRATASLEA ARSLTSNAER DATA SEQUENCE LISGAAQSVY SKFPYTTQMQ GPNYAADATG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGATGPMDEY LIAGLSEINR SFELSPSWYI EALEYIKDSH ALSGQAANEA DATA SEQUENCE NTYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 2 K N 3.079 123.414 120.400 -0.108 0.000 2.258 2 K HA 0.583 4.903 4.320 -0.000 0.000 0.284 2 K C -0.750 175.801 176.600 -0.082 0.000 1.051 2 K CA 0.177 56.416 56.287 -0.081 0.000 0.923 2 K CB 0.990 33.450 32.500 -0.067 0.000 1.046 2 K HN 0.743 nan 8.250 nan 0.000 0.474 3 T N 0.827 115.340 114.554 -0.069 0.000 2.865 3 T HA 0.384 4.734 4.350 -0.000 0.000 0.294 3 T C -2.371 172.292 174.700 -0.061 0.000 1.119 3 T CA -1.735 60.326 62.100 -0.065 0.000 1.007 3 T CB 1.692 70.523 68.868 -0.062 0.000 1.225 3 T HN 0.229 nan 8.240 nan 0.000 0.515 4 P HA 0.147 nan 4.420 nan 0.000 0.218 4 P C 1.460 178.711 177.300 -0.082 0.000 1.149 4 P CA 0.744 63.798 63.100 -0.076 0.000 0.817 4 P CB -0.026 31.615 31.700 -0.098 0.000 0.785 5 I N -0.892 119.627 120.570 -0.085 0.000 2.277 5 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 5 I C 2.349 178.438 176.117 -0.047 0.000 1.094 5 I CA 1.912 63.169 61.300 -0.070 0.000 1.393 5 I CB -1.280 36.684 38.000 -0.060 0.000 1.078 5 I HN 0.070 nan 8.210 nan 0.000 0.417 6 T N -1.599 112.928 114.554 -0.045 0.000 2.788 6 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 6 T C 1.702 176.379 174.700 -0.040 0.000 1.044 6 T CA 1.500 63.576 62.100 -0.040 0.000 1.139 6 T CB -0.420 68.421 68.868 -0.044 0.000 0.867 6 T HN 0.410 nan 8.240 nan 0.000 0.454 7 E N 1.440 121.614 120.200 -0.043 0.000 2.077 7 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 7 E C 2.431 179.011 176.600 -0.034 0.000 0.989 7 E CA 0.974 57.351 56.400 -0.038 0.000 0.800 7 E CB -0.488 29.188 29.700 -0.039 0.000 0.746 7 E HN 0.652 nan 8.360 nan 0.000 0.452 8 A N 0.990 123.788 122.820 -0.036 0.000 1.898 8 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 8 A C 2.164 179.734 177.584 -0.024 0.000 1.181 8 A CA 1.238 53.258 52.037 -0.028 0.000 0.620 8 A CB -0.603 18.378 19.000 -0.031 0.000 0.819 8 A HN 0.326 nan 8.150 nan 0.000 0.442 9 I N -0.164 120.390 120.570 -0.026 0.000 2.127 9 I HA -0.323 3.846 4.170 -0.000 0.000 0.241 9 I C 3.018 179.115 176.117 -0.033 0.000 1.075 9 I CA 1.221 62.505 61.300 -0.027 0.000 1.334 9 I CB -0.455 37.530 38.000 -0.026 0.000 1.040 9 I HN 0.372 nan 8.210 nan 0.000 0.405 10 A N 0.230 123.031 122.820 -0.032 0.000 1.908 10 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 10 A C 2.490 180.056 177.584 -0.030 0.000 1.181 10 A CA 2.371 54.389 52.037 -0.032 0.000 0.627 10 A CB -0.764 18.218 19.000 -0.030 0.000 0.818 10 A HN 0.426 nan 8.150 nan 0.000 0.445 11 S N -0.036 115.648 115.700 -0.026 0.000 2.356 11 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 11 S C 2.362 176.947 174.600 -0.025 0.000 1.032 11 S CA 1.209 59.395 58.200 -0.022 0.000 1.005 11 S CB -0.607 62.583 63.200 -0.017 0.000 0.867 11 S HN 0.828 nan 8.310 nan 0.000 0.449 12 A N 1.739 124.544 122.820 -0.026 0.000 1.908 12 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 12 A C 1.932 179.482 177.584 -0.057 0.000 1.181 12 A CA 2.096 54.113 52.037 -0.033 0.000 0.627 12 A CB -0.930 18.052 19.000 -0.029 0.000 0.818 12 A HN 0.451 nan 8.150 nan 0.000 0.445 13 D N -0.176 120.188 120.400 -0.061 0.000 2.117 13 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 13 D C 2.349 178.617 176.300 -0.053 0.000 0.987 13 D CA 1.898 55.857 54.000 -0.069 0.000 0.829 13 D CB -0.128 40.636 40.800 -0.060 0.000 0.961 13 D HN 0.498 nan 8.370 nan 0.000 0.460 14 S N -0.806 114.870 115.700 -0.040 0.000 2.442 14 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 14 S C 1.534 176.117 174.600 -0.029 0.000 1.007 14 S CA 0.834 59.015 58.200 -0.031 0.000 0.965 14 S CB -0.317 62.868 63.200 -0.024 0.000 0.773 14 S HN 0.373 nan 8.310 nan 0.000 0.504 15 Q N 0.391 120.172 119.800 -0.032 0.000 2.198 15 Q HA 0.359 4.699 4.340 -0.000 0.000 0.209 15 Q C 0.764 176.744 176.000 -0.035 0.000 0.848 15 Q CA 0.036 55.824 55.803 -0.025 0.000 0.974 15 Q CB 0.564 29.293 28.738 -0.015 0.000 1.115 15 Q HN 0.684 nan 8.270 nan 0.000 0.494 16 G N 2.826 111.593 108.800 -0.055 0.000 2.366 16 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.299 16 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.299 16 G C -0.075 174.764 174.900 -0.101 0.000 1.020 16 G CA 1.041 46.094 45.100 -0.079 0.000 1.026 16 G HN 0.444 nan 8.290 nan 0.000 0.512 17 R N -2.093 118.335 120.500 -0.119 0.000 2.795 17 R HA 0.802 5.142 4.340 -0.000 0.000 0.268 17 R C -0.378 175.817 176.300 -0.175 0.000 1.041 17 R CA -1.360 54.677 56.100 -0.104 0.000 0.927 17 R CB 0.849 31.157 30.300 0.013 0.000 1.235 17 R HN 0.000 nan 8.270 nan 0.000 0.463 18 F N 0.779 120.727 119.950 -0.003 0.000 2.440 18 F HA 0.274 4.801 4.527 -0.000 0.000 0.323 18 F C 0.874 176.672 175.800 -0.004 0.000 1.192 18 F CA -0.457 57.541 58.000 -0.003 0.000 1.252 18 F CB 0.438 39.438 39.000 -0.001 0.000 1.214 18 F HN 0.170 nan 8.300 nan 0.000 0.578 19 L N 1.636 122.966 121.223 0.177 0.000 2.485 19 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 19 L C 0.509 177.438 176.870 0.098 0.000 1.207 19 L CA -0.241 54.657 54.840 0.096 0.000 0.855 19 L CB 0.214 42.318 42.059 0.075 0.000 1.114 19 L HN 0.721 nan 8.230 nan 0.000 0.485 20 S N 1.210 116.945 115.700 0.058 0.000 2.652 20 S HA 0.119 4.589 4.470 -0.000 0.000 0.270 20 S C 0.799 175.418 174.600 0.031 0.000 1.243 20 S CA -0.776 57.450 58.200 0.045 0.000 0.999 20 S CB 1.204 64.422 63.200 0.030 0.000 0.973 20 S HN 0.712 nan 8.310 nan 0.000 0.544 21 N N 1.041 119.755 118.700 0.023 0.000 2.289 21 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 21 N C 1.761 177.278 175.510 0.010 0.000 1.016 21 N CA 1.143 54.203 53.050 0.016 0.000 0.872 21 N CB -0.680 37.813 38.487 0.011 0.000 0.973 21 N HN 0.849 nan 8.380 nan 0.000 0.433 22 G N 0.724 109.529 108.800 0.009 0.000 2.418 22 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 22 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 22 G C 1.373 176.271 174.900 -0.004 0.000 1.158 22 G CA 0.627 45.729 45.100 0.002 0.000 0.771 22 G HN 0.437 nan 8.290 nan 0.000 0.545 23 E N -0.112 120.088 120.200 -0.000 0.000 2.158 23 E HA 0.093 4.443 4.350 -0.000 0.000 0.191 23 E C 2.548 179.138 176.600 -0.016 0.000 0.982 23 E CA 0.117 56.511 56.400 -0.010 0.000 0.823 23 E CB -0.102 29.595 29.700 -0.004 0.000 0.766 23 E HN 0.348 nan 8.360 nan 0.000 0.468 24 L N 0.751 121.975 121.223 0.001 0.000 2.093 24 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 24 L C 2.441 179.307 176.870 -0.006 0.000 1.085 24 L CA 1.211 56.053 54.840 0.005 0.000 0.755 24 L CB -0.349 41.725 42.059 0.025 0.000 0.904 24 L HN 0.183 nan 8.230 nan 0.000 0.435 25 Q N -0.752 119.046 119.800 -0.004 0.000 2.124 25 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 25 Q C 2.477 178.461 176.000 -0.027 0.000 0.977 25 Q CA 1.821 57.620 55.803 -0.006 0.000 0.850 25 Q CB -0.116 28.620 28.738 -0.002 0.000 0.901 25 Q HN 0.410 nan 8.270 nan 0.000 0.429 26 S N 0.345 116.021 115.700 -0.039 0.000 2.382 26 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 26 S C 1.850 176.385 174.600 -0.109 0.000 1.027 26 S CA 0.898 59.063 58.200 -0.059 0.000 0.991 26 S CB -0.149 63.019 63.200 -0.053 0.000 0.823 26 S HN 0.337 nan 8.310 nan 0.000 0.469 27 I N 1.993 122.476 120.570 -0.145 0.000 2.353 27 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 27 I C 2.518 178.392 176.117 -0.404 0.000 1.119 27 I CA 1.199 62.308 61.300 -0.318 0.000 1.417 27 I CB -0.545 37.284 38.000 -0.285 0.000 1.078 27 I HN 0.414 nan 8.210 nan 0.000 0.421 28 N N 1.584 120.207 118.700 -0.130 0.000 2.094 28 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 28 N C 1.931 177.445 175.510 0.007 0.000 1.023 28 N CA 2.080 55.153 53.050 0.038 0.000 0.857 28 N CB -0.570 37.951 38.487 0.057 0.000 1.013 28 N HN 0.277 nan 8.380 nan 0.000 0.426 29 G N 0.294 109.070 108.800 -0.041 0.000 2.476 29 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 29 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 29 G C 1.724 176.602 174.900 -0.036 0.000 1.164 29 G CA 1.140 46.224 45.100 -0.027 0.000 0.768 29 G HN 0.401 nan 8.290 nan 0.000 0.560 30 R N -0.044 120.386 120.500 -0.116 0.000 2.096 30 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 30 R C 2.225 178.516 176.300 -0.014 0.000 1.127 30 R CA 1.200 57.234 56.100 -0.110 0.000 0.968 30 R CB -1.061 29.111 30.300 -0.214 0.000 0.861 30 R HN 0.438 nan 8.270 nan 0.000 0.440 31 Y N 0.790 121.095 120.300 0.009 0.000 2.242 31 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 31 Y C 2.293 178.198 175.900 0.009 0.000 1.137 31 Y CA 1.050 59.155 58.100 0.009 0.000 1.181 31 Y CB -0.403 38.061 38.460 0.007 0.000 0.989 31 Y HN 0.119 nan 8.280 nan 0.000 0.527 32 Q N -0.197 119.702 119.800 0.165 0.000 2.119 32 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 32 Q C 2.241 178.282 176.000 0.068 0.000 0.972 32 Q CA 1.291 57.151 55.803 0.095 0.000 0.847 32 Q CB -0.282 28.493 28.738 0.063 0.000 0.903 32 Q HN 0.290 nan 8.270 nan 0.000 0.433 33 R N 0.722 121.258 120.500 0.060 0.000 2.246 33 R HA 0.135 4.475 4.340 -0.000 0.000 0.199 33 R C 1.801 178.136 176.300 0.059 0.000 0.984 33 R CA 0.906 57.034 56.100 0.047 0.000 1.015 33 R CB -0.426 29.893 30.300 0.033 0.000 0.930 33 R HN 0.180 nan 8.270 nan 0.000 0.475 34 A N -0.682 122.185 122.820 0.079 0.000 2.019 34 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 34 A C 1.966 179.587 177.584 0.062 0.000 1.164 34 A CA 1.911 53.997 52.037 0.081 0.000 0.644 34 A CB -0.804 18.266 19.000 0.115 0.000 0.805 34 A HN 0.394 nan 8.150 nan 0.000 0.449 35 T N 0.263 114.849 114.554 0.053 0.000 2.708 35 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 35 T C 2.236 176.956 174.700 0.033 0.000 1.037 35 T CA 1.649 63.771 62.100 0.038 0.000 1.146 35 T CB -0.413 68.473 68.868 0.030 0.000 0.865 35 T HN 0.609 nan 8.240 nan 0.000 0.435 36 A N 1.227 124.067 122.820 0.033 0.000 1.933 36 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 36 A C 2.598 180.202 177.584 0.034 0.000 1.175 36 A CA 1.893 53.947 52.037 0.028 0.000 0.628 36 A CB -0.766 18.248 19.000 0.024 0.000 0.814 36 A HN 0.451 nan 8.150 nan 0.000 0.444 37 S N -0.039 115.691 115.700 0.051 0.000 2.368 37 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 37 S C 1.789 176.418 174.600 0.048 0.000 1.030 37 S CA 1.454 59.694 58.200 0.067 0.000 0.999 37 S CB -0.410 62.844 63.200 0.090 0.000 0.844 37 S HN 0.511 nan 8.310 nan 0.000 0.459 38 L N 1.117 122.365 121.223 0.042 0.000 2.156 38 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 38 L C 2.671 179.557 176.870 0.026 0.000 1.095 38 L CA 1.043 55.905 54.840 0.036 0.000 0.770 38 L CB -0.447 41.633 42.059 0.036 0.000 0.914 38 L HN 0.371 nan 8.230 nan 0.000 0.439 39 E N 0.744 120.958 120.200 0.023 0.000 2.058 39 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 39 E C 2.233 178.837 176.600 0.005 0.000 0.997 39 E CA 1.381 57.790 56.400 0.015 0.000 0.801 39 E CB 0.009 29.717 29.700 0.013 0.000 0.746 39 E HN 0.445 nan 8.360 nan 0.000 0.450 40 A N 1.157 123.976 122.820 -0.001 0.000 1.902 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 40 A C 2.405 179.981 177.584 -0.014 0.000 1.181 40 A CA 1.855 53.875 52.037 -0.029 0.000 0.623 40 A CB -0.810 18.169 19.000 -0.035 0.000 0.818 40 A HN 0.428 nan 8.150 nan 0.000 0.443 41 A N -0.430 122.396 122.820 0.009 0.000 1.933 41 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 41 A C 2.253 179.847 177.584 0.018 0.000 1.175 41 A CA 1.765 53.811 52.037 0.015 0.000 0.628 41 A CB -0.483 18.534 19.000 0.029 0.000 0.814 41 A HN 0.559 nan 8.150 nan 0.000 0.444 42 R N -0.604 119.907 120.500 0.019 0.000 2.066 42 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 42 R C 2.544 178.856 176.300 0.019 0.000 1.131 42 R CA 1.730 57.843 56.100 0.021 0.000 0.955 42 R CB -0.323 29.990 30.300 0.021 0.000 0.851 42 R HN 0.517 nan 8.270 nan 0.000 0.432 43 S N 0.238 115.947 115.700 0.014 0.000 2.368 43 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 43 S C 1.990 176.605 174.600 0.025 0.000 1.029 43 S CA 0.972 59.183 58.200 0.019 0.000 0.988 43 S CB -0.174 63.034 63.200 0.014 0.000 0.838 43 S HN 0.352 nan 8.310 nan 0.000 0.462 44 L N 0.808 122.040 121.223 0.015 0.000 2.046 44 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 44 L C 2.821 179.710 176.870 0.031 0.000 1.077 44 L CA 1.612 56.469 54.840 0.029 0.000 0.747 44 L CB -1.187 40.883 42.059 0.017 0.000 0.896 44 L HN 0.342 nan 8.230 nan 0.000 0.432 45 T N -1.281 113.287 114.554 0.023 0.000 2.708 45 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 45 T C 2.152 176.869 174.700 0.029 0.000 1.037 45 T CA 1.810 63.924 62.100 0.023 0.000 1.146 45 T CB -0.243 68.641 68.868 0.026 0.000 0.865 45 T HN 0.291 nan 8.240 nan 0.000 0.435 46 S N 1.350 117.068 115.700 0.029 0.000 2.383 46 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 46 S C 1.629 176.250 174.600 0.034 0.000 1.030 46 S CA 0.971 59.188 58.200 0.030 0.000 1.002 46 S CB -0.379 62.838 63.200 0.028 0.000 0.829 46 S HN 0.400 nan 8.310 nan 0.000 0.467 47 N N 0.892 119.617 118.700 0.041 0.000 2.276 47 N HA 0.299 5.039 4.740 -0.000 0.000 0.212 47 N C 1.344 176.888 175.510 0.057 0.000 1.127 47 N CA 0.628 53.709 53.050 0.050 0.000 0.834 47 N CB 0.226 38.750 38.487 0.061 0.000 1.014 47 N HN 0.449 nan 8.380 nan 0.000 0.491 48 A N 1.676 124.524 122.820 0.048 0.000 1.873 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 48 A C 1.997 179.610 177.584 0.048 0.000 1.193 48 A CA 1.378 53.444 52.037 0.048 0.000 0.629 48 A CB -0.176 18.845 19.000 0.035 0.000 0.826 48 A HN 0.127 nan 8.150 nan 0.000 0.447 49 E N -0.525 119.697 120.200 0.037 0.000 2.110 49 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 49 E C 2.095 178.716 176.600 0.035 0.000 0.988 49 E CA 1.260 57.677 56.400 0.029 0.000 0.804 49 E CB -0.501 29.211 29.700 0.021 0.000 0.745 49 E HN 0.754 nan 8.360 nan 0.000 0.458 50 R N 0.817 121.346 120.500 0.049 0.000 2.073 50 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 50 R C 2.476 178.837 176.300 0.101 0.000 1.134 50 R CA 1.006 57.145 56.100 0.064 0.000 0.952 50 R CB -0.292 30.048 30.300 0.067 0.000 0.850 50 R HN 0.146 nan 8.270 nan 0.000 0.433 51 L N 0.504 121.799 121.223 0.120 0.000 2.046 51 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 51 L C 2.517 179.475 176.870 0.146 0.000 1.077 51 L CA 1.185 56.139 54.840 0.191 0.000 0.747 51 L CB -0.317 41.837 42.059 0.157 0.000 0.896 51 L HN 0.269 nan 8.230 nan 0.000 0.432 52 I N -1.039 119.574 120.570 0.071 0.000 2.226 52 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 52 I C 2.642 178.731 176.117 -0.046 0.000 1.100 52 I CA 1.042 62.353 61.300 0.018 0.000 1.374 52 I CB -0.226 37.781 38.000 0.012 0.000 1.057 52 I HN 0.159 nan 8.210 nan 0.000 0.413 53 S N 0.701 116.382 115.700 -0.032 0.000 2.348 53 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 53 S C 2.124 176.623 174.600 -0.168 0.000 1.033 53 S CA 1.511 59.671 58.200 -0.067 0.000 1.010 53 S CB -0.719 62.467 63.200 -0.023 0.000 0.891 53 S HN 0.632 nan 8.310 nan 0.000 0.442 54 G N 1.153 109.846 108.800 -0.177 0.000 2.422 54 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.218 54 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.218 54 G C 1.543 175.711 174.900 -1.221 0.000 1.146 54 G CA 1.004 45.797 45.100 -0.512 0.000 0.769 54 G HN 0.571 nan 8.290 nan 0.000 0.547 55 A N 1.258 123.590 122.820 -0.813 0.000 1.877 55 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 55 A C 2.847 180.142 177.584 -0.482 0.000 1.186 55 A CA 2.349 54.049 52.037 -0.562 0.000 0.620 55 A CB -0.911 18.041 19.000 -0.081 0.000 0.822 55 A HN 0.802 nan 8.150 nan 0.000 0.443 56 A N -0.706 121.862 122.820 -0.420 0.000 1.902 56 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 56 A C 2.124 179.245 177.584 -0.772 0.000 1.181 56 A CA 1.705 53.385 52.037 -0.594 0.000 0.623 56 A CB -0.627 18.157 19.000 -0.361 0.000 0.818 56 A HN 0.665 nan 8.150 nan 0.000 0.443 57 Q N -0.866 118.671 119.800 -0.439 0.000 2.124 57 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 57 Q C 2.393 178.219 176.000 -0.292 0.000 0.977 57 Q CA 1.468 57.116 55.803 -0.259 0.000 0.850 57 Q CB -0.249 28.397 28.738 -0.154 0.000 0.901 57 Q HN 0.642 nan 8.270 nan 0.000 0.429 58 S N -0.079 115.376 115.700 -0.407 0.000 2.382 58 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 58 S C 1.974 176.459 174.600 -0.193 0.000 1.027 58 S CA 0.878 58.918 58.200 -0.266 0.000 0.991 58 S CB -0.056 62.969 63.200 -0.292 0.000 0.823 58 S HN 0.195 nan 8.310 nan 0.000 0.469 59 V N 0.925 120.652 119.914 -0.312 0.000 2.307 59 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 59 V C 2.115 178.136 176.094 -0.122 0.000 1.045 59 V CA 1.739 63.920 62.300 -0.197 0.000 1.024 59 V CB -0.965 30.598 31.823 -0.434 0.000 0.651 59 V HN 0.544 nan 8.190 nan 0.000 0.449 60 Y N 0.716 120.949 120.300 -0.110 0.000 2.274 60 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 60 Y C 2.805 178.656 175.900 -0.083 0.000 1.145 60 Y CA 0.971 58.996 58.100 -0.124 0.000 1.203 60 Y CB -1.227 37.146 38.460 -0.144 0.000 0.984 60 Y HN 0.185 nan 8.280 nan 0.000 0.533 61 S N -0.174 115.552 115.700 0.042 0.000 2.355 61 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 61 S C 2.041 176.613 174.600 -0.047 0.000 1.031 61 S CA 1.405 59.604 58.200 -0.003 0.000 0.993 61 S CB -0.201 62.981 63.200 -0.030 0.000 0.859 61 S HN 0.424 nan 8.310 nan 0.000 0.453 62 K N 0.068 120.401 120.400 -0.112 0.000 2.148 62 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 62 K C -0.555 175.770 176.600 -0.458 0.000 1.050 62 K CA 0.941 57.036 56.287 -0.320 0.000 0.942 62 K CB 0.041 32.260 32.500 -0.467 0.000 0.724 62 K HN 0.266 nan 8.250 nan 0.000 0.446 63 F N 0.533 120.530 119.950 0.078 0.000 2.449 63 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 63 F C -2.110 173.706 175.800 0.027 0.000 1.245 63 F CA -2.536 55.567 58.000 0.171 0.000 1.193 63 F CB 1.565 40.603 39.000 0.064 0.000 1.425 63 F HN -0.032 nan 8.300 nan 0.000 0.544 64 P HA -0.270 nan 4.420 nan 0.000 0.216 64 P C 1.620 178.955 177.300 0.060 0.000 1.150 64 P CA 1.697 64.856 63.100 0.098 0.000 0.843 64 P CB -0.191 31.563 31.700 0.089 0.000 0.787 65 Y N -0.103 120.202 120.300 0.008 0.000 2.181 65 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 65 Y C 2.207 177.978 175.900 -0.216 0.000 1.146 65 Y CA 1.754 59.802 58.100 -0.088 0.000 1.164 65 Y CB -2.663 35.773 38.460 -0.039 0.000 0.982 65 Y HN -0.005 nan 8.280 nan 0.000 0.515 66 T N -1.960 112.015 114.554 -0.964 0.000 2.778 66 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 66 T C 1.531 176.002 174.700 -0.381 0.000 1.050 66 T CA 2.131 63.815 62.100 -0.694 0.000 1.137 66 T CB -1.400 66.947 68.868 -0.870 0.000 0.860 66 T HN 0.640 nan 8.240 nan 0.000 0.468 67 T N 0.809 115.159 114.554 -0.339 0.000 3.067 67 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 67 T C 1.697 176.251 174.700 -0.243 0.000 1.110 67 T CA 0.643 62.538 62.100 -0.341 0.000 1.113 67 T CB -0.235 68.397 68.868 -0.395 0.000 0.917 67 T HN 0.786 nan 8.240 nan 0.000 0.499 68 Q N 0.207 119.879 119.800 -0.214 0.000 2.159 68 Q HA 0.394 4.734 4.340 -0.000 0.000 0.217 68 Q C 0.119 176.014 176.000 -0.175 0.000 0.818 68 Q CA -0.280 55.429 55.803 -0.156 0.000 1.008 68 Q CB 0.044 28.722 28.738 -0.100 0.000 1.148 68 Q HN 0.394 nan 8.270 nan 0.000 0.491 69 M N 2.394 121.816 119.600 -0.298 0.000 2.268 69 M HA 0.213 4.693 4.480 -0.000 0.000 0.340 69 M C -0.719 175.521 176.300 -0.100 0.000 1.099 69 M CA -0.545 54.543 55.300 -0.353 0.000 1.053 69 M CB 1.528 33.515 32.600 -1.022 0.000 1.284 69 M HN 0.083 nan 8.290 nan 0.000 0.410 70 Q N 2.290 122.080 119.800 -0.017 0.000 2.364 70 Q HA 0.291 4.631 4.340 -0.000 0.000 0.263 70 Q C -0.265 175.813 176.000 0.130 0.000 1.276 70 Q CA 0.430 56.262 55.803 0.048 0.000 0.923 70 Q CB 0.032 28.781 28.738 0.018 0.000 1.477 70 Q HN 0.770 nan 8.270 nan 0.000 0.484 71 G N 3.200 112.131 108.800 0.218 0.000 2.660 71 G HA2 0.359 4.319 3.960 -0.000 0.000 0.290 71 G HA3 0.359 4.319 3.960 -0.000 0.000 0.290 71 G C -2.458 172.528 174.900 0.144 0.000 1.432 71 G CA -0.937 44.295 45.100 0.220 0.000 0.807 71 G HN 0.326 nan 8.290 nan 0.000 0.485 72 P HA -0.128 nan 4.420 nan 0.000 0.215 72 P C 1.008 178.321 177.300 0.022 0.000 1.157 72 P CA 1.312 64.447 63.100 0.058 0.000 0.874 72 P CB 0.045 31.791 31.700 0.076 0.000 0.790 73 N N -1.511 117.150 118.700 -0.065 0.000 2.421 73 N HA -0.069 4.671 4.740 -0.000 0.000 0.201 73 N C -0.258 175.060 175.510 -0.321 0.000 1.198 73 N CA -0.055 52.910 53.050 -0.141 0.000 0.838 73 N CB -0.715 37.675 38.487 -0.162 0.000 1.011 73 N HN 0.294 nan 8.380 nan 0.000 0.463 74 Y N -0.735 119.569 120.300 0.006 0.000 2.468 74 Y HA 0.529 5.079 4.550 -0.000 0.000 0.342 74 Y C 1.081 176.872 175.900 -0.181 0.000 1.021 74 Y CA -1.230 56.795 58.100 -0.125 0.000 1.079 74 Y CB 1.882 40.288 38.460 -0.090 0.000 1.226 74 Y HN 0.015 nan 8.280 nan 0.000 0.460 75 A N 1.819 124.590 122.820 -0.080 0.000 2.248 75 A HA -0.006 4.314 4.320 -0.000 0.000 0.210 75 A C 2.025 179.463 177.584 -0.243 0.000 1.174 75 A CA 1.270 53.176 52.037 -0.219 0.000 0.750 75 A CB -0.950 17.836 19.000 -0.357 0.000 0.780 75 A HN 0.926 nan 8.150 nan 0.000 0.478 76 A N 1.018 123.772 122.820 -0.110 0.000 1.873 76 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 76 A C 1.168 178.690 177.584 -0.103 0.000 1.193 76 A CA 1.630 53.601 52.037 -0.110 0.000 0.629 76 A CB -0.694 18.288 19.000 -0.029 0.000 0.826 76 A HN 0.757 nan 8.150 nan 0.000 0.447 77 D N -2.948 117.417 120.400 -0.058 0.000 2.432 77 D HA 0.581 5.221 4.640 -0.000 0.000 0.258 77 D C 0.916 177.173 176.300 -0.072 0.000 1.146 77 D CA 0.004 53.972 54.000 -0.053 0.000 1.015 77 D CB 1.030 41.821 40.800 -0.016 0.000 1.107 77 D HN 0.125 nan 8.370 nan 0.000 0.529 78 A N 0.010 122.797 122.820 -0.056 0.000 1.930 78 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 78 A C 2.120 179.679 177.584 -0.042 0.000 1.175 78 A CA 1.728 53.732 52.037 -0.054 0.000 0.627 78 A CB -1.255 17.721 19.000 -0.040 0.000 0.815 78 A HN 0.657 nan 8.150 nan 0.000 0.443 79 T N -0.264 114.273 114.554 -0.028 0.000 2.737 79 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 79 T C 1.997 176.684 174.700 -0.023 0.000 1.038 79 T CA 1.445 63.533 62.100 -0.020 0.000 1.144 79 T CB -0.647 68.216 68.868 -0.007 0.000 0.866 79 T HN 0.578 nan 8.240 nan 0.000 0.434 80 G N 1.576 110.361 108.800 -0.024 0.000 2.459 80 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 80 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 80 G C 1.630 176.510 174.900 -0.033 0.000 1.183 80 G CA 0.863 45.947 45.100 -0.026 0.000 0.776 80 G HN 0.417 nan 8.290 nan 0.000 0.552 81 K N 0.396 120.763 120.400 -0.056 0.000 2.097 81 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 81 K C 2.981 179.584 176.600 0.006 0.000 1.050 81 K CA 0.842 57.115 56.287 -0.024 0.000 0.938 81 K CB -0.200 32.224 32.500 -0.128 0.000 0.718 81 K HN 0.268 nan 8.250 nan 0.000 0.442 82 A N 1.827 124.634 122.820 -0.022 0.000 1.883 82 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 82 A C 1.892 179.453 177.584 -0.039 0.000 1.186 82 A CA 1.609 53.630 52.037 -0.027 0.000 0.624 82 A CB -0.316 18.666 19.000 -0.030 0.000 0.822 82 A HN 0.185 nan 8.150 nan 0.000 0.444 83 K N -1.067 119.312 120.400 -0.035 0.000 2.097 83 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 83 K C 2.162 178.745 176.600 -0.027 0.000 1.049 83 K CA 1.252 57.513 56.287 -0.044 0.000 0.933 83 K CB -0.538 31.946 32.500 -0.027 0.000 0.717 83 K HN 0.593 nan 8.250 nan 0.000 0.442 84 C N 0.771 120.072 119.300 0.001 0.000 2.413 84 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 84 C C 2.856 177.833 174.990 -0.021 0.000 1.236 84 C CA 1.325 60.345 59.018 0.005 0.000 1.735 84 C CB -0.849 26.886 27.740 -0.007 0.000 2.031 84 C HN 0.548 nan 8.230 nan 0.000 0.474 85 A N 0.370 123.171 122.820 -0.032 0.000 1.933 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 85 A C 2.383 179.907 177.584 -0.100 0.000 1.175 85 A CA 1.751 53.755 52.037 -0.055 0.000 0.628 85 A CB -0.807 18.172 19.000 -0.034 0.000 0.814 85 A HN 0.753 nan 8.150 nan 0.000 0.444 86 R N -0.203 120.201 120.500 -0.161 0.000 2.083 86 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 86 R C 1.348 177.286 176.300 -0.604 0.000 1.137 86 R CA 2.057 57.938 56.100 -0.366 0.000 0.951 86 R CB -0.483 29.601 30.300 -0.360 0.000 0.851 86 R HN 0.419 nan 8.270 nan 0.000 0.434 87 D N 0.578 120.796 120.400 -0.303 0.000 2.117 87 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 87 D C 1.969 178.405 176.300 0.227 0.000 0.987 87 D CA 1.319 55.300 54.000 -0.031 0.000 0.829 87 D CB -0.187 40.813 40.800 0.335 0.000 0.961 87 D HN 0.342 nan 8.370 nan 0.000 0.460 88 I N 0.785 121.462 120.570 0.178 0.000 2.226 88 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 88 I C 2.500 178.719 176.117 0.171 0.000 1.100 88 I CA 1.254 62.675 61.300 0.202 0.000 1.374 88 I CB -0.433 37.603 38.000 0.060 0.000 1.057 88 I HN 0.030 nan 8.210 nan 0.000 0.413 89 G N 0.176 109.002 108.800 0.044 0.000 2.442 89 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 89 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 89 G C 1.424 176.412 174.900 0.145 0.000 1.141 89 G CA 0.641 45.768 45.100 0.045 0.000 0.763 89 G HN 0.238 nan 8.290 nan 0.000 0.554 90 Y N -0.125 120.215 120.300 0.068 0.000 2.181 90 Y HA -0.057 4.493 4.550 -0.000 0.000 0.288 90 Y C 2.592 178.479 175.900 -0.023 0.000 1.146 90 Y CA 0.256 58.349 58.100 -0.013 0.000 1.164 90 Y CB -1.188 37.239 38.460 -0.055 0.000 0.982 90 Y HN 0.275 nan 8.280 nan 0.000 0.515 91 Y N -0.951 119.454 120.300 0.175 0.000 2.181 91 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 91 Y C 2.443 178.384 175.900 0.069 0.000 1.146 91 Y CA 1.265 59.432 58.100 0.112 0.000 1.164 91 Y CB -0.739 37.797 38.460 0.127 0.000 0.982 91 Y HN 0.101 nan 8.280 nan 0.000 0.515 92 L N 0.300 121.657 121.223 0.224 0.000 2.056 92 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 92 L C 2.483 179.349 176.870 -0.006 0.000 1.078 92 L CA 1.674 56.584 54.840 0.117 0.000 0.749 92 L CB -0.621 41.501 42.059 0.106 0.000 0.901 92 L HN 0.058 nan 8.230 nan 0.000 0.433 93 R N -1.311 119.149 120.500 -0.068 0.000 2.081 93 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 93 R C 2.136 178.081 176.300 -0.590 0.000 1.131 93 R CA 1.747 57.654 56.100 -0.321 0.000 0.960 93 R CB -0.125 30.012 30.300 -0.272 0.000 0.856 93 R HN 0.283 nan 8.270 nan 0.000 0.436 94 M N -0.050 119.365 119.600 -0.308 0.000 2.159 94 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 94 M C 2.264 178.500 176.300 -0.107 0.000 1.063 94 M CA 1.240 56.438 55.300 -0.171 0.000 1.110 94 M CB -0.760 31.827 32.600 -0.021 0.000 1.374 94 M HN 0.070 nan 8.290 nan 0.000 0.411 95 V N 0.733 120.614 119.914 -0.054 0.000 2.332 95 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 95 V C 2.675 178.714 176.094 -0.093 0.000 1.055 95 V CA 2.298 64.585 62.300 -0.022 0.000 1.038 95 V CB -1.492 30.382 31.823 0.085 0.000 0.651 95 V HN 0.638 nan 8.190 nan 0.000 0.450 96 T N -2.490 111.998 114.554 -0.110 0.000 2.821 96 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 96 T C 1.872 176.580 174.700 0.014 0.000 1.046 96 T CA 1.394 63.455 62.100 -0.065 0.000 1.139 96 T CB -0.517 68.312 68.868 -0.065 0.000 0.871 96 T HN 0.382 nan 8.240 nan 0.000 0.454 97 Y N 1.302 121.571 120.300 -0.053 0.000 2.165 97 Y HA -0.011 4.539 4.550 -0.000 0.000 0.286 97 Y C 3.222 179.024 175.900 -0.163 0.000 1.155 97 Y CA -0.590 57.473 58.100 -0.062 0.000 1.164 97 Y CB -1.511 36.949 38.460 0.001 0.000 0.978 97 Y HN 0.346 nan 8.280 nan 0.000 0.513 98 C N -0.219 118.998 119.300 -0.139 0.000 2.413 98 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 98 C C 2.912 177.578 174.990 -0.540 0.000 1.248 98 C CA 0.716 59.427 59.018 -0.511 0.000 1.742 98 C CB -1.493 25.578 27.740 -1.115 0.000 2.017 98 C HN 0.490 nan 8.230 nan 0.000 0.481 99 L N 0.151 121.150 121.223 -0.373 0.000 2.042 99 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 99 L C 2.610 179.468 176.870 -0.019 0.000 1.076 99 L CA 1.230 56.013 54.840 -0.096 0.000 0.749 99 L CB -0.705 41.352 42.059 -0.003 0.000 0.893 99 L HN 0.203 nan 8.230 nan 0.000 0.432 100 V N -0.196 119.713 119.914 -0.009 0.000 2.295 100 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 100 V C 2.297 178.396 176.094 0.008 0.000 1.049 100 V CA 1.941 64.256 62.300 0.025 0.000 1.024 100 V CB -0.157 31.704 31.823 0.064 0.000 0.648 100 V HN 0.485 nan 8.190 nan 0.000 0.447 101 V N -1.980 117.919 119.914 -0.025 0.000 3.506 101 V HA 0.496 4.616 4.120 -0.000 0.000 0.263 101 V C 1.524 177.601 176.094 -0.028 0.000 1.203 101 V CA 0.984 63.264 62.300 -0.032 0.000 1.133 101 V CB -0.280 31.506 31.823 -0.061 0.000 0.802 101 V HN 0.799 nan 8.190 nan 0.000 0.459 102 G N -0.595 108.194 108.800 -0.018 0.000 2.132 102 G HA2 0.210 4.170 3.960 -0.000 0.000 0.234 102 G HA3 0.210 4.170 3.960 -0.000 0.000 0.234 102 G C 0.136 175.068 174.900 0.054 0.000 0.989 102 G CA 0.081 45.202 45.100 0.035 0.000 0.676 102 G HN 1.920 nan 8.290 nan 0.000 0.522 103 A N -1.806 121.014 122.820 -0.000 0.000 2.564 103 A HA 0.903 5.223 4.320 -0.000 0.000 0.291 103 A C 1.030 178.562 177.584 -0.086 0.000 1.102 103 A CA 0.804 52.849 52.037 0.014 0.000 0.660 103 A CB -0.108 18.867 19.000 -0.042 0.000 1.283 103 A HN 1.509 nan 8.150 nan 0.000 0.430 104 T N -1.972 112.532 114.554 -0.084 0.000 3.118 104 T HA 0.185 4.535 4.350 -0.000 0.000 0.260 104 T C 1.814 176.442 174.700 -0.121 0.000 1.139 104 T CA 1.637 63.624 62.100 -0.188 0.000 1.085 104 T CB -0.507 68.050 68.868 -0.519 0.000 0.934 104 T HN 1.604 nan 8.240 nan 0.000 0.518 105 G N 3.092 111.820 108.800 -0.121 0.000 2.703 105 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.222 105 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.222 105 G C -0.549 174.220 174.900 -0.219 0.000 1.183 105 G CA 1.212 46.228 45.100 -0.140 0.000 0.775 105 G HN 0.483 nan 8.290 nan 0.000 0.615 106 P HA -0.090 nan 4.420 nan 0.000 0.215 106 P C 2.081 179.265 177.300 -0.194 0.000 1.157 106 P CA 1.372 64.283 63.100 -0.316 0.000 0.868 106 P CB -0.164 31.529 31.700 -0.010 0.000 0.788 107 M N -0.712 118.862 119.600 -0.042 0.000 2.200 107 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 107 M C 1.198 177.515 176.300 0.028 0.000 1.066 107 M CA 1.834 57.156 55.300 0.036 0.000 1.127 107 M CB -0.422 32.252 32.600 0.124 0.000 1.379 107 M HN -0.192 nan 8.290 nan 0.000 0.420 108 D N 0.347 120.769 120.400 0.037 0.000 2.104 108 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 108 D C 1.757 178.027 176.300 -0.050 0.000 0.994 108 D CA 1.652 55.676 54.000 0.039 0.000 0.830 108 D CB -0.359 40.468 40.800 0.044 0.000 0.959 108 D HN 0.598 nan 8.370 nan 0.000 0.452 109 E N -0.681 119.418 120.200 -0.168 0.000 2.046 109 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 109 E C 1.604 178.155 176.600 -0.082 0.000 0.982 109 E CA 0.719 56.990 56.400 -0.215 0.000 0.800 109 E CB 0.071 29.497 29.700 -0.458 0.000 0.756 109 E HN 0.240 nan 8.360 nan 0.000 0.449 110 Y N -0.484 119.791 120.300 -0.041 0.000 2.490 110 Y HA 0.158 4.708 4.550 -0.000 0.000 0.285 110 Y C 1.760 177.586 175.900 -0.123 0.000 1.117 110 Y CA 0.291 58.345 58.100 -0.076 0.000 1.262 110 Y CB 0.136 38.561 38.460 -0.058 0.000 1.043 110 Y HN 0.125 nan 8.280 nan 0.000 0.553 111 L N -1.960 119.278 121.223 0.024 0.000 2.678 111 L HA 0.216 4.556 4.340 -0.000 0.000 0.211 111 L C 1.659 178.475 176.870 -0.090 0.000 1.043 111 L CA 0.455 55.234 54.840 -0.101 0.000 0.881 111 L CB -0.068 41.853 42.059 -0.230 0.000 1.361 111 L HN -0.104 nan 8.230 nan 0.000 0.484 112 I N 1.296 121.837 120.570 -0.048 0.000 2.353 112 I HA -0.051 4.119 4.170 -0.000 0.000 0.248 112 I C 1.281 177.385 176.117 -0.022 0.000 1.119 112 I CA 0.499 61.779 61.300 -0.034 0.000 1.417 112 I CB -0.287 37.706 38.000 -0.012 0.000 1.078 112 I HN 0.229 nan 8.210 nan 0.000 0.421 113 A N 1.116 123.929 122.820 -0.013 0.000 2.522 113 A HA 0.372 4.692 4.320 -0.000 0.000 0.256 113 A C 1.386 178.967 177.584 -0.005 0.000 1.086 113 A CA 0.668 52.701 52.037 -0.007 0.000 0.763 113 A CB -0.598 18.399 19.000 -0.005 0.000 1.024 113 A HN 0.728 nan 8.150 nan 0.000 0.502 114 G N 1.426 110.225 108.800 -0.001 0.000 2.179 114 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 114 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 114 G C 0.833 175.738 174.900 0.009 0.000 0.977 114 G CA 0.740 45.844 45.100 0.008 0.000 0.641 114 G HN 1.502 nan 8.290 nan 0.000 0.533 115 L N 1.378 122.596 121.223 -0.007 0.000 2.012 115 L HA 0.105 4.445 4.340 -0.000 0.000 0.210 115 L C 2.697 179.570 176.870 0.005 0.000 1.073 115 L CA 3.259 58.092 54.840 -0.012 0.000 0.748 115 L CB -0.707 41.334 42.059 -0.030 0.000 0.891 115 L HN 0.221 nan 8.230 nan 0.000 0.431 116 S N -0.445 115.256 115.700 0.001 0.000 2.370 116 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 116 S C 1.754 176.361 174.600 0.012 0.000 1.033 116 S CA 1.542 59.743 58.200 0.002 0.000 1.011 116 S CB -0.328 62.868 63.200 -0.006 0.000 0.852 116 S HN 0.539 nan 8.310 nan 0.000 0.457 117 E N 0.776 120.986 120.200 0.017 0.000 2.077 117 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 117 E C 1.882 178.517 176.600 0.058 0.000 0.989 117 E CA 0.881 57.295 56.400 0.023 0.000 0.800 117 E CB -0.228 29.486 29.700 0.022 0.000 0.746 117 E HN 0.337 nan 8.360 nan 0.000 0.452 118 I N 1.175 121.804 120.570 0.098 0.000 2.252 118 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 118 I C 1.628 177.885 176.117 0.232 0.000 1.102 118 I CA 1.079 62.508 61.300 0.214 0.000 1.385 118 I CB -0.313 37.788 38.000 0.168 0.000 1.064 118 I HN 0.077 nan 8.210 nan 0.000 0.414 119 N N 0.141 118.910 118.700 0.116 0.000 2.188 119 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 119 N C 1.992 177.536 175.510 0.057 0.000 1.018 119 N CA 0.973 54.079 53.050 0.092 0.000 0.858 119 N CB -0.381 38.125 38.487 0.032 0.000 0.989 119 N HN 0.346 nan 8.380 nan 0.000 0.426 120 R N 0.645 121.161 120.500 0.027 0.000 2.066 120 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 120 R C 2.048 178.328 176.300 -0.033 0.000 1.131 120 R CA 1.535 57.628 56.100 -0.011 0.000 0.955 120 R CB -0.155 30.132 30.300 -0.021 0.000 0.851 120 R HN 0.006 nan 8.270 nan 0.000 0.432 121 S N -0.133 115.536 115.700 -0.051 0.000 2.368 121 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 121 S C 1.148 175.547 174.600 -0.335 0.000 1.030 121 S CA 1.165 59.227 58.200 -0.230 0.000 0.999 121 S CB -0.116 62.868 63.200 -0.360 0.000 0.844 121 S HN 0.319 nan 8.310 nan 0.000 0.459 122 F N 1.179 121.131 119.950 0.004 0.000 2.693 122 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 122 F C 0.671 176.469 175.800 -0.002 0.000 1.097 122 F CA -0.200 57.806 58.000 0.012 0.000 1.330 122 F CB -0.433 38.589 39.000 0.038 0.000 1.067 122 F HN 0.050 nan 8.300 nan 0.000 0.565 123 E N 0.996 121.246 120.200 0.083 0.000 2.297 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.228 123 E C -0.639 175.936 176.600 -0.042 0.000 1.213 123 E CA 0.067 56.468 56.400 0.001 0.000 0.712 123 E CB -1.805 27.891 29.700 -0.007 0.000 1.202 123 E HN 0.392 nan 8.360 nan 0.000 0.376 124 L N 0.662 121.875 121.223 -0.017 0.000 2.289 124 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 124 L C 0.778 177.375 176.870 -0.456 0.000 1.049 124 L CA -0.513 54.267 54.840 -0.100 0.000 0.804 124 L CB 1.660 43.879 42.059 0.266 0.000 1.195 124 L HN -0.001 nan 8.230 nan 0.000 0.428 125 S N 3.598 118.490 115.700 -1.347 0.000 2.499 125 S HA 0.261 4.731 4.470 -0.000 0.000 0.275 125 S C -1.589 172.669 174.600 -0.570 0.000 1.257 125 S CA -1.249 56.280 58.200 -1.119 0.000 1.050 125 S CB 1.126 63.256 63.200 -1.783 0.000 0.937 125 S HN 0.375 nan 8.310 nan 0.000 0.490 126 P HA -0.057 nan 4.420 nan 0.000 0.218 126 P C 1.377 178.671 177.300 -0.010 0.000 1.148 126 P CA 0.958 64.063 63.100 0.008 0.000 0.822 126 P CB 0.060 31.753 31.700 -0.012 0.000 0.784 127 S N -1.709 113.896 115.700 -0.159 0.000 2.400 127 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 127 S C 1.499 176.092 174.600 -0.012 0.000 1.025 127 S CA 0.946 59.123 58.200 -0.039 0.000 0.993 127 S CB -0.911 62.299 63.200 0.018 0.000 0.808 127 S HN 0.241 nan 8.310 nan 0.000 0.478 128 W N 0.907 121.943 121.300 -0.440 0.000 2.355 128 W HA -0.021 4.639 4.660 -0.000 0.000 0.309 128 W C 1.970 178.235 176.519 -0.423 0.000 1.206 128 W CA 0.226 57.203 57.345 -0.613 0.000 1.284 128 W CB -1.609 27.371 29.460 -0.801 0.000 1.145 128 W HN 0.408 nan 8.180 nan 0.000 0.502 129 Y N -0.077 120.261 120.300 0.063 0.000 2.242 129 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 129 Y C 2.479 178.308 175.900 -0.119 0.000 1.137 129 Y CA 1.164 59.191 58.100 -0.121 0.000 1.181 129 Y CB -1.220 37.074 38.460 -0.276 0.000 0.989 129 Y HN -0.175 nan 8.280 nan 0.000 0.527 130 I N -0.113 120.519 120.570 0.102 0.000 2.286 130 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 130 I C 2.439 178.618 176.117 0.104 0.000 1.115 130 I CA 1.631 62.983 61.300 0.088 0.000 1.392 130 I CB -0.194 37.867 38.000 0.102 0.000 1.065 130 I HN 0.171 nan 8.210 nan 0.000 0.418 131 E N 1.519 121.810 120.200 0.152 0.000 2.072 131 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 131 E C 2.127 178.790 176.600 0.105 0.000 0.985 131 E CA 1.706 58.206 56.400 0.166 0.000 0.801 131 E CB -0.193 29.688 29.700 0.301 0.000 0.750 131 E HN 0.397 nan 8.360 nan 0.000 0.452 132 A N 0.493 123.335 122.820 0.037 0.000 1.933 132 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 132 A C 2.328 179.966 177.584 0.091 0.000 1.175 132 A CA 1.476 53.521 52.037 0.013 0.000 0.628 132 A CB -0.736 18.224 19.000 -0.068 0.000 0.814 132 A HN 0.353 nan 8.150 nan 0.000 0.444 133 L N -0.602 120.655 121.223 0.056 0.000 2.056 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 133 L C 2.644 179.575 176.870 0.101 0.000 1.078 133 L CA 1.222 56.108 54.840 0.078 0.000 0.749 133 L CB -0.515 41.571 42.059 0.046 0.000 0.901 133 L HN 0.372 nan 8.230 nan 0.000 0.433 134 E N -0.475 119.782 120.200 0.095 0.000 2.077 134 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 134 E C 2.010 178.644 176.600 0.058 0.000 0.989 134 E CA 1.393 57.836 56.400 0.071 0.000 0.800 134 E CB -0.388 29.355 29.700 0.072 0.000 0.746 134 E HN 0.510 nan 8.360 nan 0.000 0.452 135 Y N 1.606 121.904 120.300 -0.002 0.000 2.128 135 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 135 Y C 2.222 178.113 175.900 -0.015 0.000 1.154 135 Y CA 1.485 59.574 58.100 -0.018 0.000 1.149 135 Y CB -0.329 38.115 38.460 -0.027 0.000 0.976 135 Y HN -0.095 nan 8.280 nan 0.000 0.505 136 I N 0.381 121.017 120.570 0.111 0.000 2.163 136 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 136 I C 2.361 178.454 176.117 -0.040 0.000 1.085 136 I CA 1.832 63.168 61.300 0.060 0.000 1.347 136 I CB -0.459 37.647 38.000 0.177 0.000 1.044 136 I HN 0.185 nan 8.210 nan 0.000 0.408 137 K N 0.472 120.870 120.400 -0.004 0.000 2.074 137 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 137 K C 1.531 177.896 176.600 -0.393 0.000 1.048 137 K CA 1.700 57.947 56.287 -0.065 0.000 0.926 137 K CB -0.188 32.320 32.500 0.014 0.000 0.713 137 K HN 0.281 nan 8.250 nan 0.000 0.444 138 D N -0.504 119.701 120.400 -0.325 0.000 2.347 138 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 138 D C 0.959 176.986 176.300 -0.455 0.000 0.976 138 D CA 0.805 54.592 54.000 -0.354 0.000 0.884 138 D CB 0.376 41.009 40.800 -0.279 0.000 0.915 138 D HN 0.038 nan 8.370 nan 0.000 0.526 139 S N -0.951 114.424 115.700 -0.542 0.000 2.578 139 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 139 S C 1.309 175.771 174.600 -0.229 0.000 1.022 139 S CA -0.406 57.528 58.200 -0.442 0.000 0.967 139 S CB 0.072 62.867 63.200 -0.674 0.000 0.914 139 S HN 0.424 nan 8.310 nan 0.000 0.515 140 H N 1.528 120.541 119.070 -0.094 0.000 2.491 140 H HA 0.496 5.052 4.556 -0.000 0.000 0.290 140 H C 1.308 176.622 175.328 -0.023 0.000 1.050 140 H CA 0.546 56.574 56.048 -0.034 0.000 1.309 140 H CB -0.679 29.079 29.762 -0.005 0.000 1.392 140 H HN 0.277 nan 8.280 nan 0.000 0.554 141 A N -0.577 122.276 122.820 0.054 0.000 2.847 141 A HA -0.226 4.094 4.320 -0.000 0.000 0.263 141 A C 0.266 177.962 177.584 0.187 0.000 1.391 141 A CA 0.916 53.001 52.037 0.078 0.000 0.866 141 A CB -2.557 16.460 19.000 0.029 0.000 1.057 141 A HN 0.442 nan 8.150 nan 0.000 0.673 142 L N -0.122 121.349 121.223 0.414 0.000 2.479 142 L HA 0.589 4.929 4.340 -0.000 0.000 0.248 142 L C 1.161 178.113 176.870 0.138 0.000 1.205 142 L CA 0.458 55.398 54.840 0.168 0.000 0.817 142 L CB 1.176 43.222 42.059 -0.021 0.000 1.162 142 L HN 0.862 nan 8.230 nan 0.000 0.486 143 S N -1.109 114.634 115.700 0.071 0.000 2.794 143 S HA 0.845 5.315 4.470 -0.000 0.000 0.299 143 S C 0.001 174.624 174.600 0.038 0.000 1.179 143 S CA -0.267 57.968 58.200 0.059 0.000 0.838 143 S CB 1.214 64.438 63.200 0.041 0.000 1.206 143 S HN 1.197 nan 8.310 nan 0.000 0.523 144 G N 1.099 109.918 108.800 0.031 0.000 2.582 144 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.288 144 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.288 144 G C 0.473 175.384 174.900 0.019 0.000 1.247 144 G CA 0.740 45.853 45.100 0.022 0.000 0.972 144 G HN 0.783 nan 8.290 nan 0.000 0.557 145 Q N -0.156 119.652 119.800 0.013 0.000 2.311 145 Q HA 0.158 4.498 4.340 -0.000 0.000 0.203 145 Q C 3.034 179.037 176.000 0.005 0.000 0.954 145 Q CA 1.972 57.780 55.803 0.009 0.000 0.885 145 Q CB -0.591 28.153 28.738 0.009 0.000 0.963 145 Q HN 0.921 nan 8.270 nan 0.000 0.471 146 A N 1.066 123.889 122.820 0.004 0.000 1.930 146 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 146 A C 2.305 179.865 177.584 -0.040 0.000 1.175 146 A CA 1.676 53.707 52.037 -0.009 0.000 0.627 146 A CB -0.504 18.490 19.000 -0.010 0.000 0.815 146 A HN 0.340 nan 8.150 nan 0.000 0.443 147 A N 0.263 123.072 122.820 -0.018 0.000 1.898 147 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 147 A C 2.035 179.627 177.584 0.012 0.000 1.181 147 A CA 1.931 53.966 52.037 -0.004 0.000 0.620 147 A CB -0.665 18.410 19.000 0.126 0.000 0.819 147 A HN 0.552 nan 8.150 nan 0.000 0.442 148 N N 0.106 118.815 118.700 0.014 0.000 2.069 148 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 148 N C 1.644 177.139 175.510 -0.025 0.000 1.031 148 N CA 1.770 54.821 53.050 0.001 0.000 0.852 148 N CB -0.315 38.168 38.487 -0.006 0.000 1.018 148 N HN 0.445 nan 8.380 nan 0.000 0.423 149 E N 0.369 120.557 120.200 -0.021 0.000 2.058 149 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 149 E C 1.849 178.474 176.600 0.042 0.000 0.997 149 E CA 1.205 57.600 56.400 -0.009 0.000 0.801 149 E CB -0.463 29.273 29.700 0.059 0.000 0.746 149 E HN 0.485 nan 8.360 nan 0.000 0.450 150 A N 1.797 124.625 122.820 0.013 0.000 1.873 150 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 150 A C 1.967 179.602 177.584 0.086 0.000 1.186 150 A CA 1.501 53.554 52.037 0.026 0.000 0.616 150 A CB -0.496 18.370 19.000 -0.224 0.000 0.823 150 A HN 0.151 nan 8.150 nan 0.000 0.442 151 N N -0.057 118.689 118.700 0.077 0.000 2.104 151 N HA -0.110 4.629 4.740 -0.000 0.000 0.190 151 N C 1.744 177.295 175.510 0.068 0.000 1.024 151 N CA 1.929 55.052 53.050 0.122 0.000 0.853 151 N CB -0.888 37.676 38.487 0.128 0.000 1.008 151 N HN 0.511 nan 8.380 nan 0.000 0.424 152 T N 0.334 114.874 114.554 -0.023 0.000 2.684 152 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 152 T C 1.587 176.228 174.700 -0.099 0.000 1.036 152 T CA 1.187 63.214 62.100 -0.122 0.000 1.148 152 T CB -0.417 68.274 68.868 -0.296 0.000 0.863 152 T HN 0.255 nan 8.240 nan 0.000 0.436 153 Y N 1.031 121.379 120.300 0.079 0.000 2.314 153 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 153 Y C 2.153 178.166 175.900 0.190 0.000 1.129 153 Y CA 0.159 58.329 58.100 0.117 0.000 1.201 153 Y CB -0.647 37.851 38.460 0.063 0.000 0.999 153 Y HN 0.146 nan 8.280 nan 0.000 0.541 154 L N -0.554 120.842 121.223 0.288 0.000 2.093 154 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 154 L C 1.874 178.868 176.870 0.206 0.000 1.085 154 L CA 1.291 56.276 54.840 0.241 0.000 0.755 154 L CB -0.405 41.773 42.059 0.199 0.000 0.904 154 L HN 0.117 nan 8.230 nan 0.000 0.435 155 D N -1.028 119.474 120.400 0.171 0.000 2.178 155 D HA -0.206 4.433 4.640 -0.000 0.000 0.202 155 D C 1.893 178.294 176.300 0.169 0.000 0.974 155 D CA 0.992 55.073 54.000 0.135 0.000 0.841 155 D CB -0.008 40.848 40.800 0.094 0.000 0.953 155 D HN 0.297 nan 8.370 nan 0.000 0.478 156 Y N 1.667 122.019 120.300 0.088 0.000 2.181 156 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 156 Y C 2.230 178.206 175.900 0.126 0.000 1.146 156 Y CA 1.702 59.862 58.100 0.099 0.000 1.164 156 Y CB -0.306 38.239 38.460 0.141 0.000 0.982 156 Y HN -0.056 nan 8.280 nan 0.000 0.515 157 A N 0.217 123.173 122.820 0.227 0.000 1.898 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 157 A C 2.296 179.939 177.584 0.098 0.000 1.181 157 A CA 1.782 53.922 52.037 0.172 0.000 0.620 157 A CB -1.092 18.120 19.000 0.354 0.000 0.819 157 A HN 0.561 nan 8.150 nan 0.000 0.442 158 I N 0.115 120.741 120.570 0.093 0.000 2.208 158 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 158 I C 2.223 178.352 176.117 0.020 0.000 1.097 158 I CA 1.200 62.536 61.300 0.061 0.000 1.363 158 I CB -0.422 37.618 38.000 0.067 0.000 1.051 158 I HN 0.379 nan 8.210 nan 0.000 0.413 159 N N 0.904 119.596 118.700 -0.013 0.000 2.223 159 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 159 N C 1.883 177.334 175.510 -0.099 0.000 1.016 159 N CA 1.486 54.505 53.050 -0.052 0.000 0.863 159 N CB -0.070 38.381 38.487 -0.059 0.000 0.983 159 N HN 0.343 nan 8.380 nan 0.000 0.429 160 A N 0.784 123.507 122.820 -0.162 0.000 2.015 160 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 160 A C 2.121 179.676 177.584 -0.049 0.000 1.163 160 A CA 0.749 52.696 52.037 -0.150 0.000 0.646 160 A CB -0.335 18.550 19.000 -0.192 0.000 0.806 160 A HN 0.197 nan 8.150 nan 0.000 0.448 161 L N -0.015 121.204 121.223 -0.006 0.000 2.558 161 L HA 0.087 4.427 4.340 -0.000 0.000 0.225 161 L C 0.924 177.800 176.870 0.010 0.000 1.128 161 L CA 0.406 55.260 54.840 0.022 0.000 0.868 161 L CB -0.026 42.070 42.059 0.062 0.000 1.006 161 L HN 0.502 nan 8.230 nan 0.000 0.454 162 S N 0.000 115.700 115.700 -0.001 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.202 58.200 0.003 0.000 1.107 162 S CB 0.000 63.209 63.200 0.016 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517