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 3kcr_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.699 32.600 0.164 0.000 1.302 2 L N 1.408 122.678 121.223 0.079 0.000 2.671 2 L HA 0.878 5.218 4.340 -0.000 0.000 0.259 2 L C -2.032 174.760 176.870 -0.131 0.000 1.021 2 L CA 0.161 54.973 54.840 -0.046 0.000 0.871 2 L CB 2.204 44.248 42.059 -0.026 0.000 1.472 2 L HN 0.929 nan 8.230 nan 0.000 0.410 3 Q N 1.247 120.732 119.800 -0.525 0.000 2.685 3 Q HA 0.758 5.098 4.340 -0.000 0.000 0.301 3 Q C -3.062 172.160 176.000 -1.298 0.000 0.924 3 Q CA -1.750 53.421 55.803 -1.052 0.000 0.755 3 Q CB 2.511 30.590 28.738 -1.098 0.000 1.470 3 Q HN 0.392 nan 8.270 nan 0.000 0.434 4 P HA 0.259 nan 4.420 nan 0.000 0.292 4 P C -1.048 175.899 177.300 -0.589 0.000 1.300 4 P CA -0.634 62.016 63.100 -0.751 0.000 0.900 4 P CB 1.944 33.416 31.700 -0.379 0.000 1.139 5 K N 0.513 120.746 120.400 -0.278 0.000 2.425 5 K HA 0.263 4.583 4.320 -0.000 0.000 0.201 5 K C 0.326 176.898 176.600 -0.046 0.000 1.128 5 K CA -0.098 56.096 56.287 -0.155 0.000 1.000 5 K CB 0.703 33.127 32.500 -0.125 0.000 0.961 5 K HN 0.147 nan 8.250 nan 0.000 0.555 6 R N 2.113 122.608 120.500 -0.009 0.000 2.480 6 R HA 0.358 4.698 4.340 -0.000 0.000 0.306 6 R C -0.861 175.463 176.300 0.040 0.000 0.958 6 R CA -0.123 55.994 56.100 0.028 0.000 0.861 6 R CB 1.837 32.162 30.300 0.042 0.000 1.171 6 R HN 0.384 nan 8.270 nan 0.000 0.445 7 T N -1.414 113.177 114.554 0.062 0.000 2.812 7 T HA 0.519 4.869 4.350 -0.000 0.000 0.294 7 T C 0.300 175.076 174.700 0.127 0.000 1.159 7 T CA -0.778 61.382 62.100 0.100 0.000 1.008 7 T CB 2.832 71.780 68.868 0.134 0.000 1.289 7 T HN 0.526 nan 8.240 nan 0.000 0.514 8 K N -1.136 119.376 120.400 0.187 0.000 2.570 8 K HA 0.438 4.758 4.320 -0.000 0.000 0.201 8 K C -1.142 175.649 176.600 0.319 0.000 1.730 8 K CA -0.312 56.098 56.287 0.204 0.000 1.034 8 K CB 0.930 33.542 32.500 0.186 0.000 1.471 8 K HN 0.564 nan 8.250 nan 0.000 0.608 9 F N -0.943 119.061 119.950 0.091 0.000 2.877 9 F HA 0.373 4.900 4.527 -0.000 0.000 0.319 9 F C 0.079 175.905 175.800 0.043 0.000 1.174 9 F CA -0.808 57.225 58.000 0.054 0.000 0.903 9 F CB 1.067 40.093 39.000 0.043 0.000 1.357 9 F HN -0.281 nan 8.300 nan 0.000 0.472 10 R N 0.540 121.272 120.500 0.387 0.000 1.835 10 R HA 0.415 4.755 4.340 -0.000 0.000 0.162 10 R C -0.814 175.646 176.300 0.266 0.000 1.911 10 R CA -0.054 56.177 56.100 0.219 0.000 1.491 10 R CB -0.000 30.349 30.300 0.081 0.000 1.166 10 R HN 0.319 nan 8.270 nan 0.000 0.478 11 K N 0.100 120.682 120.400 0.304 0.000 2.267 11 K HA 0.512 4.832 4.320 -0.000 0.000 0.246 11 K C -1.124 175.526 176.600 0.083 0.000 0.954 11 K CA -0.776 55.592 56.287 0.135 0.000 0.824 11 K CB 2.064 34.612 32.500 0.081 0.000 1.167 11 K HN -0.080 nan 8.250 nan 0.000 0.431 12 M N 0.931 120.476 119.600 -0.091 0.000 2.446 12 M HA 0.260 4.740 4.480 -0.000 0.000 0.294 12 M C -1.224 174.965 176.300 -0.184 0.000 1.158 12 M CA -0.394 54.728 55.300 -0.298 0.000 0.899 12 M CB 1.704 34.112 32.600 -0.320 0.000 1.687 12 M HN 0.591 nan 8.290 nan 0.000 0.455 13 H N 1.547 120.589 119.070 -0.048 0.000 2.871 13 H HA 0.098 4.654 4.556 -0.000 0.000 0.355 13 H C 0.693 176.005 175.328 -0.027 0.000 1.092 13 H CA 0.185 56.222 56.048 -0.017 0.000 1.420 13 H CB 0.941 30.701 29.762 -0.002 0.000 1.400 13 H HN 0.631 nan 8.280 nan 0.000 0.604 14 K N 2.580 123.066 120.400 0.143 0.000 2.097 14 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 14 K C 1.091 177.712 176.600 0.035 0.000 1.050 14 K CA 0.967 57.291 56.287 0.061 0.000 0.938 14 K CB -0.179 32.348 32.500 0.045 0.000 0.718 14 K HN 0.915 nan 8.250 nan 0.000 0.442 15 G N 1.258 110.081 108.800 0.039 0.000 2.578 15 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.275 15 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.275 15 G C -1.077 173.829 174.900 0.009 0.000 1.271 15 G CA 0.545 45.657 45.100 0.020 0.000 0.941 15 G HN 0.634 nan 8.290 nan 0.000 0.564 16 R N -1.594 118.908 120.500 0.003 0.000 4.498 16 R HA 0.253 4.593 4.340 -0.000 0.000 0.244 16 R C -1.676 174.623 176.300 -0.002 0.000 0.975 16 R CA -0.758 55.342 56.100 -0.001 0.000 1.233 16 R CB -0.258 30.041 30.300 -0.002 0.000 1.221 16 R HN 0.598 nan 8.270 nan 0.000 0.619 17 N N 1.134 119.832 118.700 -0.004 0.000 2.498 17 N HA 0.561 5.301 4.740 -0.000 0.000 0.287 17 N C -0.921 174.587 175.510 -0.003 0.000 1.097 17 N CA -0.520 52.527 53.050 -0.004 0.000 0.973 17 N CB 1.252 39.735 38.487 -0.006 0.000 1.153 17 N HN 0.408 nan 8.380 nan 0.000 0.472 18 R N -0.684 119.815 120.500 -0.002 0.000 2.885 18 R HA 0.587 4.927 4.340 -0.000 0.000 0.260 18 R C 1.071 177.369 176.300 -0.002 0.000 1.107 18 R CA -0.845 55.254 56.100 -0.002 0.000 0.978 18 R CB 0.466 30.765 30.300 -0.001 0.000 1.227 18 R HN 0.584 nan 8.270 nan 0.000 0.473 19 G N 0.223 109.022 108.800 -0.002 0.000 2.985 19 G HA2 0.115 4.075 3.960 -0.000 0.000 0.209 19 G HA3 0.115 4.075 3.960 -0.000 0.000 0.209 19 G C 0.365 175.264 174.900 -0.002 0.000 1.165 19 G CA -0.046 45.053 45.100 -0.002 0.000 0.776 19 G HN 0.176 nan 8.290 nan 0.000 0.541 20 L N -0.103 121.119 121.223 -0.003 0.000 2.295 20 L HA 0.340 4.680 4.340 -0.000 0.000 0.233 20 L C 0.838 177.706 176.870 -0.004 0.000 1.227 20 L CA 0.567 55.405 54.840 -0.004 0.000 0.815 20 L CB -0.074 41.983 42.059 -0.003 0.000 1.111 20 L HN 0.256 nan 8.230 nan 0.000 0.613 21 A N -1.053 121.763 122.820 -0.006 0.000 2.536 21 A HA 0.563 4.883 4.320 -0.000 0.000 0.293 21 A C -0.563 177.016 177.584 -0.008 0.000 1.119 21 A CA -0.487 51.546 52.037 -0.007 0.000 0.654 21 A CB 1.839 20.834 19.000 -0.010 0.000 1.291 21 A HN 0.647 nan 8.150 nan 0.000 0.439 22 Q N -1.074 118.720 119.800 -0.010 0.000 1.921 22 Q HA 0.211 4.551 4.340 -0.000 0.000 0.192 22 Q C 0.617 176.608 176.000 -0.015 0.000 0.755 22 Q CA 0.515 56.311 55.803 -0.011 0.000 0.904 22 Q CB 1.479 30.212 28.738 -0.008 0.000 1.222 22 Q HN 1.038 nan 8.270 nan 0.000 0.417 23 G N 0.622 109.413 108.800 -0.016 0.000 3.122 23 G HA2 0.593 4.553 3.960 -0.000 0.000 0.180 23 G HA3 0.593 4.553 3.960 -0.000 0.000 0.180 23 G C -0.180 174.706 174.900 -0.023 0.000 1.279 23 G CA 0.122 45.210 45.100 -0.020 0.000 0.987 23 G HN 0.072 nan 8.290 nan 0.000 0.589 24 T N -3.267 111.272 114.554 -0.025 0.000 2.888 24 T HA 0.580 4.930 4.350 -0.000 0.000 0.288 24 T C -0.557 174.128 174.700 -0.023 0.000 1.063 24 T CA -0.429 61.651 62.100 -0.033 0.000 1.010 24 T CB 2.277 71.112 68.868 -0.055 0.000 1.214 24 T HN 0.170 nan 8.240 nan 0.000 0.533 25 D N -0.634 119.747 120.400 -0.031 0.000 2.441 25 D HA 0.343 4.983 4.640 -0.000 0.000 0.210 25 D C 0.156 176.438 176.300 -0.031 0.000 1.102 25 D CA 0.347 54.333 54.000 -0.024 0.000 0.840 25 D CB 0.702 41.486 40.800 -0.027 0.000 0.990 25 D HN 0.649 nan 8.370 nan 0.000 0.505 26 V N -2.170 117.714 119.914 -0.049 0.000 3.147 26 V HA 0.698 4.818 4.120 -0.000 0.000 0.299 26 V C -0.191 175.847 176.094 -0.094 0.000 1.302 26 V CA -0.763 61.502 62.300 -0.059 0.000 1.015 26 V CB 1.864 33.632 31.823 -0.092 0.000 1.086 26 V HN -0.048 nan 8.190 nan 0.000 0.437 27 S N -0.428 115.202 115.700 -0.116 0.000 2.775 27 S HA 0.418 4.888 4.470 -0.000 0.000 0.227 27 S C -0.438 173.901 174.600 -0.436 0.000 0.845 27 S CA 0.175 58.222 58.200 -0.256 0.000 1.407 27 S CB -0.251 62.813 63.200 -0.226 0.000 1.259 27 S HN 1.156 nan 8.310 nan 0.000 0.612 28 F N 1.213 120.964 119.950 -0.331 0.000 3.227 28 F HA 0.407 4.934 4.527 -0.000 0.000 0.341 28 F C 0.815 176.351 175.800 -0.440 0.000 1.276 28 F CA -0.152 57.457 58.000 -0.652 0.000 0.892 28 F CB 0.624 38.906 39.000 -1.196 0.000 1.644 28 F HN 0.352 nan 8.300 nan 0.000 0.488 29 G N 0.067 108.833 108.800 -0.057 0.000 3.005 29 G HA2 0.409 4.369 3.960 -0.000 0.000 0.342 29 G HA3 0.409 4.369 3.960 -0.000 0.000 0.342 29 G C 0.435 175.244 174.900 -0.151 0.000 1.101 29 G CA -0.062 45.024 45.100 -0.025 0.000 1.225 29 G HN 0.091 nan 8.290 nan 0.000 0.462 30 S N 1.132 116.699 115.700 -0.222 0.000 2.556 30 S HA 0.250 4.720 4.470 -0.000 0.000 0.216 30 S C 0.394 174.600 174.600 -0.655 0.000 0.970 30 S CA -0.127 57.818 58.200 -0.425 0.000 0.912 30 S CB -0.062 62.822 63.200 -0.528 0.000 0.790 30 S HN 0.596 nan 8.310 nan 0.000 0.504 31 F N 0.328 120.253 119.950 -0.042 0.000 2.988 31 F HA 0.282 4.809 4.527 -0.000 0.000 0.333 31 F C 1.235 176.976 175.800 -0.098 0.000 1.243 31 F CA -0.893 57.119 58.000 0.021 0.000 1.041 31 F CB 0.073 39.227 39.000 0.257 0.000 1.354 31 F HN 0.134 nan 8.300 nan 0.000 0.505 32 G N 1.644 110.413 108.800 -0.053 0.000 2.716 32 G HA2 0.439 4.399 3.960 -0.000 0.000 0.251 32 G HA3 0.439 4.399 3.960 -0.000 0.000 0.251 32 G C -0.531 174.256 174.900 -0.188 0.000 1.224 32 G CA -0.286 44.822 45.100 0.014 0.000 0.891 32 G HN 0.210 nan 8.290 nan 0.000 0.561 33 L N -1.105 120.169 121.223 0.085 0.000 2.386 33 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 33 L C 0.078 176.994 176.870 0.077 0.000 0.993 33 L CA -1.135 53.776 54.840 0.118 0.000 0.819 33 L CB 1.933 44.167 42.059 0.292 0.000 1.294 33 L HN 0.441 nan 8.230 nan 0.000 0.414 34 K N 1.633 122.056 120.400 0.039 0.000 2.177 34 K HA 0.855 5.175 4.320 -0.000 0.000 0.238 34 K C -0.930 175.692 176.600 0.037 0.000 1.015 34 K CA -0.594 55.711 56.287 0.029 0.000 0.922 34 K CB 1.956 34.458 32.500 0.004 0.000 1.127 34 K HN 0.846 nan 8.250 nan 0.000 0.469 35 A N 1.323 124.156 122.820 0.022 0.000 2.318 35 A HA 0.455 4.775 4.320 -0.000 0.000 0.317 35 A C 0.062 177.653 177.584 0.012 0.000 1.159 35 A CA -0.639 51.407 52.037 0.015 0.000 0.799 35 A CB 0.915 19.918 19.000 0.005 0.000 1.194 35 A HN 0.546 nan 8.150 nan 0.000 0.479 36 V N 0.699 120.620 119.914 0.012 0.000 3.368 36 V HA 0.408 4.528 4.120 -0.000 0.000 0.255 36 V C 1.026 177.124 176.094 0.006 0.000 1.466 36 V CA 0.668 62.974 62.300 0.011 0.000 1.095 36 V CB -0.853 30.980 31.823 0.017 0.000 0.899 36 V HN 0.962 nan 8.190 nan 0.000 0.440 37 G N 0.492 109.295 108.800 0.005 0.000 2.621 37 G HA2 0.603 4.563 3.960 -0.000 0.000 0.271 37 G HA3 0.603 4.563 3.960 -0.000 0.000 0.271 37 G C -0.520 174.379 174.900 -0.002 0.000 1.236 37 G CA -0.407 44.693 45.100 0.001 0.000 0.958 37 G HN 0.507 nan 8.290 nan 0.000 0.512 38 R N -1.736 118.762 120.500 -0.004 0.000 2.764 38 R HA 0.618 4.958 4.340 -0.000 0.000 0.270 38 R C -0.111 176.184 176.300 -0.008 0.000 1.014 38 R CA 0.229 56.326 56.100 -0.005 0.000 0.904 38 R CB 1.864 32.161 30.300 -0.005 0.000 1.236 38 R HN 1.303 nan 8.270 nan 0.000 0.466 39 G N 1.178 109.972 108.800 -0.010 0.000 2.334 39 G HA2 0.150 4.110 3.960 -0.000 0.000 0.249 39 G HA3 0.150 4.110 3.960 -0.000 0.000 0.249 39 G C -1.793 173.096 174.900 -0.017 0.000 1.327 39 G CA -0.941 44.150 45.100 -0.015 0.000 0.979 39 G HN 0.506 nan 8.290 nan 0.000 0.471 40 R N -0.864 119.622 120.500 -0.023 0.000 2.584 40 R HA 0.577 4.917 4.340 -0.000 0.000 0.276 40 R C -0.997 175.290 176.300 -0.023 0.000 1.046 40 R CA -0.721 55.361 56.100 -0.030 0.000 0.906 40 R CB 2.273 32.535 30.300 -0.063 0.000 1.215 40 R HN 0.421 nan 8.270 nan 0.000 0.449 41 L N 2.243 123.464 121.223 -0.003 0.000 2.275 41 L HA 0.266 4.606 4.340 -0.000 0.000 0.288 41 L C 0.955 177.841 176.870 0.025 0.000 1.046 41 L CA -0.088 54.762 54.840 0.017 0.000 0.805 41 L CB 1.865 43.948 42.059 0.040 0.000 1.193 41 L HN 0.818 nan 8.230 nan 0.000 0.426 42 T N 1.957 116.526 114.554 0.026 0.000 2.701 42 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 42 T C 1.187 175.947 174.700 0.099 0.000 1.040 42 T CA 1.070 63.212 62.100 0.069 0.000 1.147 42 T CB -0.088 68.819 68.868 0.065 0.000 0.865 42 T HN 0.863 nan 8.240 nan 0.000 0.426 43 A N 0.268 123.131 122.820 0.072 0.000 3.508 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.223 43 A C 1.411 179.036 177.584 0.068 0.000 1.306 43 A CA 0.973 53.053 52.037 0.072 0.000 1.190 43 A CB -2.264 16.788 19.000 0.086 0.000 1.114 43 A HN 0.466 nan 8.150 nan 0.000 0.843 44 R N -0.855 119.683 120.500 0.062 0.000 2.236 44 R HA -0.023 4.317 4.340 -0.000 0.000 0.208 44 R C 1.712 178.041 176.300 0.048 0.000 1.036 44 R CA 1.611 57.744 56.100 0.054 0.000 1.001 44 R CB -0.081 30.248 30.300 0.048 0.000 0.896 44 R HN 0.754 nan 8.270 nan 0.000 0.464 45 Q N -0.290 119.537 119.800 0.045 0.000 2.352 45 Q HA 0.102 4.442 4.340 -0.000 0.000 0.212 45 Q C 1.675 177.705 176.000 0.050 0.000 0.888 45 Q CA 0.378 56.205 55.803 0.039 0.000 0.934 45 Q CB 0.377 29.131 28.738 0.026 0.000 1.093 45 Q HN 0.436 nan 8.270 nan 0.000 0.523 46 I N -2.718 117.888 120.570 0.060 0.000 3.427 46 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 46 I C 0.983 177.159 176.117 0.099 0.000 1.249 46 I CA 0.413 61.763 61.300 0.084 0.000 1.421 46 I CB 0.289 38.333 38.000 0.073 0.000 1.086 46 I HN -0.140 nan 8.210 nan 0.000 0.448 47 E N 1.999 122.244 120.200 0.075 0.000 2.478 47 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 47 E C 1.828 178.467 176.600 0.065 0.000 1.045 47 E CA 0.769 57.210 56.400 0.068 0.000 0.868 47 E CB 0.526 30.258 29.700 0.053 0.000 0.885 47 E HN 0.637 nan 8.360 nan 0.000 0.505 48 A N 0.276 123.136 122.820 0.066 0.000 2.348 48 A HA 0.429 4.749 4.320 -0.000 0.000 0.224 48 A C 1.724 179.361 177.584 0.088 0.000 1.227 48 A CA 0.614 52.689 52.037 0.063 0.000 0.885 48 A CB 0.300 19.328 19.000 0.047 0.000 0.933 48 A HN 0.113 nan 8.150 nan 0.000 0.506 49 A N -1.002 121.892 122.820 0.122 0.000 2.470 49 A HA 0.375 4.695 4.320 -0.000 0.000 0.251 49 A C 1.566 179.289 177.584 0.231 0.000 1.245 49 A CA 0.052 52.212 52.037 0.205 0.000 0.932 49 A CB -0.094 19.049 19.000 0.238 0.000 1.037 49 A HN 0.197 nan 8.150 nan 0.000 0.522 50 R N 0.159 120.744 120.500 0.142 0.000 2.334 50 R HA 0.236 4.576 4.340 -0.000 0.000 0.216 50 R C 0.953 177.293 176.300 0.067 0.000 0.905 50 R CA 0.480 56.642 56.100 0.103 0.000 1.064 50 R CB -0.196 30.150 30.300 0.077 0.000 1.046 50 R HN 0.372 nan 8.270 nan 0.000 0.508 51 R N -0.993 119.554 120.500 0.078 0.000 2.552 51 R HA 0.382 4.722 4.340 -0.000 0.000 0.314 51 R C 0.078 176.420 176.300 0.070 0.000 1.041 51 R CA 0.572 56.705 56.100 0.055 0.000 1.076 51 R CB 1.098 31.429 30.300 0.051 0.000 1.290 51 R HN 0.082 nan 8.270 nan 0.000 0.563 52 A N -0.466 122.412 122.820 0.097 0.000 2.653 52 A HA 0.087 4.407 4.320 -0.000 0.000 0.231 52 A C 0.802 178.405 177.584 0.032 0.000 1.146 52 A CA -0.296 51.832 52.037 0.152 0.000 1.024 52 A CB 0.306 19.512 19.000 0.343 0.000 1.202 52 A HN 0.168 nan 8.150 nan 0.000 0.543 53 M N 0.376 119.959 119.600 -0.028 0.000 2.514 53 M HA 0.123 4.603 4.480 -0.000 0.000 0.258 53 M C 1.705 177.904 176.300 -0.168 0.000 1.159 53 M CA 2.173 57.374 55.300 -0.165 0.000 1.116 53 M CB -0.052 32.525 32.600 -0.038 0.000 1.333 53 M HN 0.367 nan 8.290 nan 0.000 0.487 54 T N -1.782 112.718 114.554 -0.091 0.000 3.023 54 T HA 0.186 4.536 4.350 -0.000 0.000 0.249 54 T C 1.396 176.051 174.700 -0.074 0.000 1.050 54 T CA 0.334 62.390 62.100 -0.074 0.000 1.088 54 T CB -0.065 68.781 68.868 -0.036 0.000 0.946 54 T HN 0.524 nan 8.240 nan 0.000 0.480 55 R N 0.173 120.633 120.500 -0.065 0.000 2.563 55 R HA 0.750 5.090 4.340 -0.000 0.000 0.443 55 R C 0.671 176.942 176.300 -0.049 0.000 0.956 55 R CA 0.237 56.307 56.100 -0.050 0.000 1.141 55 R CB 0.210 30.497 30.300 -0.021 0.000 1.553 55 R HN 0.275 nan 8.270 nan 0.000 0.577 56 A N 0.067 122.828 122.820 -0.099 0.000 2.574 56 A HA 0.253 4.573 4.320 -0.000 0.000 0.170 56 A C 1.001 178.399 177.584 -0.309 0.000 1.617 56 A CA 0.136 52.123 52.037 -0.082 0.000 1.189 56 A CB 0.816 19.884 19.000 0.114 0.000 1.496 56 A HN 0.033 nan 8.150 nan 0.000 0.505 57 V N 0.394 120.017 119.914 -0.485 0.000 3.643 57 V HA 0.135 4.255 4.120 -0.000 0.000 0.280 57 V C 0.976 176.899 176.094 -0.285 0.000 1.351 57 V CA 0.991 62.985 62.300 -0.509 0.000 1.073 57 V CB -0.404 31.011 31.823 -0.680 0.000 0.863 57 V HN 0.573 nan 8.190 nan 0.000 0.436 58 K N 0.406 120.680 120.400 -0.209 0.000 2.546 58 K HA -0.294 4.026 4.320 -0.000 0.000 0.155 58 K C 0.351 176.877 176.600 -0.124 0.000 1.219 58 K CA 1.639 57.844 56.287 -0.136 0.000 0.377 58 K CB -0.790 31.640 32.500 -0.116 0.000 0.691 58 K HN 0.290 nan 8.250 nan 0.000 0.744 59 R N 2.018 122.453 120.500 -0.108 0.000 2.647 59 R HA 0.170 4.510 4.340 -0.000 0.000 0.295 59 R C -1.029 175.219 176.300 -0.087 0.000 1.267 59 R CA -0.204 55.842 56.100 -0.089 0.000 1.386 59 R CB 0.977 31.237 30.300 -0.066 0.000 1.309 59 R HN 0.464 nan 8.270 nan 0.000 0.692 60 Q N -1.082 118.653 119.800 -0.108 0.000 2.578 60 Q HA 0.575 4.915 4.340 -0.000 0.000 0.284 60 Q C -0.144 175.795 176.000 -0.102 0.000 0.960 60 Q CA -0.783 54.965 55.803 -0.091 0.000 0.809 60 Q CB 1.303 29.988 28.738 -0.089 0.000 1.462 60 Q HN 0.152 nan 8.270 nan 0.000 0.392 61 G N 1.265 110.033 108.800 -0.052 0.000 2.622 61 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.272 61 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.272 61 G C -0.700 174.137 174.900 -0.105 0.000 1.308 61 G CA 0.611 45.704 45.100 -0.012 0.000 0.919 61 G HN 1.173 nan 8.290 nan 0.000 0.565 62 K N -1.788 118.526 120.400 -0.143 0.000 2.556 62 K HA 0.762 5.081 4.320 -0.000 0.000 0.289 62 K C -0.285 175.920 176.600 -0.659 0.000 1.040 62 K CA -0.696 55.334 56.287 -0.428 0.000 0.894 62 K CB 1.379 33.552 32.500 -0.545 0.000 1.547 62 K HN 1.406 nan 8.250 nan 0.000 0.417 63 I N -3.546 116.442 120.570 -0.970 0.000 3.108 63 I HA 0.676 4.846 4.170 -0.000 0.000 0.312 63 I C -1.003 174.446 176.117 -1.113 0.000 1.095 63 I CA -1.006 59.827 61.300 -0.780 0.000 1.000 63 I CB 1.894 39.482 38.000 -0.687 0.000 1.229 63 I HN 0.534 nan 8.210 nan 0.000 0.454 64 W N 1.957 123.258 121.300 0.003 0.000 2.962 64 W HA 0.686 5.346 4.660 -0.000 0.000 0.341 64 W C -1.149 175.469 176.519 0.166 0.000 1.155 64 W CA -0.685 56.638 57.345 -0.037 0.000 1.165 64 W CB 2.322 31.663 29.460 -0.199 0.000 1.435 64 W HN 0.327 nan 8.180 nan 0.000 0.546 65 I N 2.309 123.029 120.570 0.249 0.000 2.603 65 I HA 0.194 4.364 4.170 -0.000 0.000 0.276 65 I C 0.786 176.942 176.117 0.064 0.000 1.133 65 I CA -0.515 60.872 61.300 0.145 0.000 1.070 65 I CB 1.315 39.376 38.000 0.102 0.000 1.215 65 I HN 0.381 nan 8.210 nan 0.000 0.487 66 R N 2.682 123.218 120.500 0.059 0.000 2.276 66 R HA 0.182 4.522 4.340 -0.000 0.000 0.196 66 R C 0.739 176.971 176.300 -0.114 0.000 0.961 66 R CA 0.540 56.652 56.100 0.020 0.000 1.024 66 R CB 0.262 30.600 30.300 0.064 0.000 0.940 66 R HN 0.574 nan 8.270 nan 0.000 0.480 67 V N -3.814 115.980 119.914 -0.200 0.000 4.247 67 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 67 V C -1.191 174.610 176.094 -0.489 0.000 1.570 67 V CA -1.102 61.010 62.300 -0.314 0.000 0.886 67 V CB 0.823 32.573 31.823 -0.121 0.000 1.146 67 V HN -0.155 nan 8.190 nan 0.000 0.470 68 F N -1.336 118.596 119.950 -0.030 0.000 2.715 68 F HA 0.784 5.311 4.527 0.000 0.000 0.318 68 F C -2.893 172.893 175.800 -0.022 0.000 1.141 68 F CA -2.474 55.497 58.000 -0.048 0.000 0.950 68 F CB 1.130 40.062 39.000 -0.113 0.000 1.374 68 F HN 0.207 nan 8.300 nan 0.000 0.477 69 P HA 0.166 nan 4.420 nan 0.000 0.266 69 P C -0.256 177.168 177.300 0.206 0.000 1.419 69 P CA 0.429 63.637 63.100 0.180 0.000 1.112 69 P CB 0.155 31.949 31.700 0.157 0.000 1.438 70 D N 1.432 121.963 120.400 0.217 0.000 2.369 70 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 70 D C 0.117 176.659 176.300 0.404 0.000 1.077 70 D CA 0.406 54.514 54.000 0.179 0.000 0.842 70 D CB 0.525 41.420 40.800 0.158 0.000 0.947 70 D HN 0.168 nan 8.370 nan 0.000 0.509 71 K N 2.227 122.901 120.400 0.457 0.000 2.266 71 K HA 0.177 4.497 4.320 -0.000 0.000 0.274 71 K C -1.589 175.231 176.600 0.366 0.000 1.090 71 K CA -2.073 54.421 56.287 0.344 0.000 0.925 71 K CB 1.855 34.468 32.500 0.188 0.000 1.225 71 K HN -0.120 nan 8.250 nan 0.000 0.458 72 P HA -0.146 nan 4.420 nan 0.000 0.208 72 P C -0.336 176.887 177.300 -0.127 0.000 1.195 72 P CA 0.590 63.600 63.100 -0.150 0.000 0.927 72 P CB 0.247 31.906 31.700 -0.069 0.000 0.778 73 I N -1.307 119.255 120.570 -0.014 0.000 8.673 73 I HA -0.154 4.016 4.170 -0.000 0.000 0.126 73 I C 0.332 176.532 176.117 0.139 0.000 1.860 73 I CA 0.325 61.681 61.300 0.093 0.000 2.038 73 I CB -1.066 37.030 38.000 0.160 0.000 3.874 73 I HN 0.232 nan 8.210 nan 0.000 0.169 74 T N 2.734 117.358 114.554 0.116 0.000 2.912 74 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 74 T C -0.484 174.370 174.700 0.255 0.000 0.989 74 T CA -0.626 61.534 62.100 0.099 0.000 0.995 74 T CB 2.668 71.561 68.868 0.042 0.000 1.077 74 T HN 0.677 nan 8.240 nan 0.000 0.531 75 E N -0.203 120.121 120.200 0.208 0.000 2.290 75 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 75 E C -1.325 175.322 176.600 0.078 0.000 0.889 75 E CA -0.731 55.768 56.400 0.165 0.000 0.760 75 E CB 1.764 31.588 29.700 0.207 0.000 1.206 75 E HN 0.668 nan 8.360 nan 0.000 0.419 76 K N 5.248 125.679 120.400 0.051 0.000 2.285 76 K HA 0.316 4.636 4.320 -0.000 0.000 0.286 76 K C -2.127 174.489 176.600 0.026 0.000 1.072 76 K CA -1.604 54.700 56.287 0.029 0.000 0.913 76 K CB 0.663 33.178 32.500 0.026 0.000 1.067 76 K HN 0.316 nan 8.250 nan 0.000 0.479 77 P HA 0.190 nan 4.420 nan 0.000 0.281 77 P C -0.822 176.484 177.300 0.010 0.000 1.249 77 P CA -0.577 62.532 63.100 0.015 0.000 0.810 77 P CB 0.901 32.606 31.700 0.009 0.000 1.008 78 L N -1.974 119.255 121.223 0.010 0.000 2.235 78 L HA 0.951 5.291 4.340 -0.000 0.000 0.260 78 L C 0.028 176.901 176.870 0.005 0.000 1.025 78 L CA -1.069 53.775 54.840 0.007 0.000 0.836 78 L CB 1.626 43.690 42.059 0.008 0.000 1.395 78 L HN 0.443 nan 8.230 nan 0.000 0.443 79 A N 0.019 122.842 122.820 0.004 0.000 2.395 79 A HA 0.430 4.750 4.320 -0.000 0.000 0.221 79 A C -0.515 177.071 177.584 0.003 0.000 2.886 79 A CA 0.506 52.545 52.037 0.003 0.000 1.593 79 A CB -0.653 18.348 19.000 0.002 0.000 0.171 79 A HN 0.913 nan 8.150 nan 0.000 0.569 80 V N 0.908 120.824 119.914 0.003 0.000 3.204 80 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 80 V C -0.256 175.840 176.094 0.004 0.000 1.328 80 V CA -0.463 61.839 62.300 0.003 0.000 1.035 80 V CB 1.907 33.732 31.823 0.003 0.000 1.095 80 V HN 0.992 nan 8.190 nan 0.000 0.442 81 R N 4.643 125.145 120.500 0.003 0.000 2.640 81 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 81 R C -0.497 175.806 176.300 0.004 0.000 1.024 81 R CA 0.044 56.147 56.100 0.003 0.000 1.085 81 R CB 0.492 30.794 30.300 0.003 0.000 0.963 81 R HN 0.703 nan 8.270 nan 0.000 0.426 82 M N 1.543 121.146 119.600 0.005 0.000 2.494 82 M HA 0.391 4.871 4.480 -0.000 0.000 0.300 82 M C 0.270 176.574 176.300 0.007 0.000 1.189 82 M CA -0.001 55.303 55.300 0.006 0.000 0.982 82 M CB 1.940 34.544 32.600 0.006 0.000 1.534 82 M HN 0.972 nan 8.290 nan 0.000 0.488 83 G N 1.714 110.519 108.800 0.008 0.000 3.043 83 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.239 83 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.239 83 G C -0.982 173.924 174.900 0.010 0.000 1.042 83 G CA -0.800 44.305 45.100 0.009 0.000 1.189 83 G HN 0.480 nan 8.290 nan 0.000 0.578 84 K N 0.485 120.892 120.400 0.012 0.000 3.072 84 K HA 0.527 4.847 4.320 -0.000 0.000 0.216 84 K C 0.840 177.448 176.600 0.013 0.000 1.253 84 K CA 0.121 56.415 56.287 0.011 0.000 0.891 84 K CB 0.692 33.197 32.500 0.008 0.000 1.224 84 K HN 2.094 nan 8.250 nan 0.000 0.570 85 G N 2.004 110.814 108.800 0.017 0.000 2.692 85 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 85 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 85 G C -0.546 174.370 174.900 0.027 0.000 1.340 85 G CA 0.037 45.149 45.100 0.021 0.000 0.896 85 G HN 0.475 nan 8.290 nan 0.000 0.570 86 K N -0.543 119.875 120.400 0.030 0.000 2.295 86 K HA 0.654 4.974 4.320 -0.000 0.000 0.239 86 K C 1.227 177.841 176.600 0.024 0.000 0.991 86 K CA -0.132 56.176 56.287 0.035 0.000 0.845 86 K CB 1.151 33.682 32.500 0.051 0.000 1.197 86 K HN 1.100 nan 8.250 nan 0.000 0.441 87 G N 0.585 109.400 108.800 0.024 0.000 2.479 87 G HA2 0.071 4.031 3.960 -0.000 0.000 0.275 87 G HA3 0.071 4.031 3.960 -0.000 0.000 0.275 87 G C -0.611 174.287 174.900 -0.005 0.000 1.421 87 G CA -0.535 44.573 45.100 0.014 0.000 1.059 87 G HN 0.716 nan 8.290 nan 0.000 0.535 88 N N -0.823 117.861 118.700 -0.027 0.000 2.361 88 N HA 0.223 4.963 4.740 -0.000 0.000 0.302 88 N C -0.566 174.870 175.510 -0.123 0.000 1.074 88 N CA -0.568 52.440 53.050 -0.070 0.000 0.850 88 N CB 2.589 41.021 38.487 -0.092 0.000 1.228 88 N HN 0.288 nan 8.380 nan 0.000 0.491 89 V N 1.772 121.589 119.914 -0.162 0.000 2.420 89 V HA -0.033 4.087 4.120 -0.000 0.000 0.274 89 V C 0.482 176.300 176.094 -0.461 0.000 1.003 89 V CA 0.991 63.128 62.300 -0.271 0.000 1.092 89 V CB -0.697 30.971 31.823 -0.257 0.000 1.002 89 V HN 0.710 nan 8.190 nan 0.000 0.473 90 E N 5.241 124.998 120.200 -0.739 0.000 2.714 90 E HA 0.299 4.649 4.350 -0.000 0.000 0.219 90 E C -1.213 174.381 176.600 -1.676 0.000 0.979 90 E CA -0.059 55.695 56.400 -1.075 0.000 1.092 90 E CB 0.758 29.864 29.700 -0.989 0.000 1.049 90 E HN 0.859 nan 8.360 nan 0.000 0.487 91 Y N -1.476 118.584 120.300 -0.401 0.000 2.829 91 Y HA 0.448 4.998 4.550 -0.000 0.000 0.322 91 Y C -1.196 174.371 175.900 -0.555 0.000 1.357 91 Y CA -1.400 56.510 58.100 -0.316 0.000 1.081 91 Y CB 1.016 39.408 38.460 -0.113 0.000 1.339 91 Y HN -0.051 nan 8.280 nan 0.000 0.469 92 W N 0.575 121.985 121.300 0.184 0.000 1.504 92 W HA 0.573 5.234 4.660 0.000 0.000 0.313 92 W C -1.370 175.223 176.519 0.123 0.000 0.936 92 W CA -0.628 56.785 57.345 0.113 0.000 1.471 92 W CB 0.625 30.111 29.460 0.044 0.000 1.627 92 W HN 0.155 nan 8.180 nan 0.000 0.408 93 V N 2.225 122.342 119.914 0.338 0.000 3.388 93 V HA 0.261 4.381 4.120 -0.000 0.000 0.301 93 V C 0.779 176.969 176.094 0.159 0.000 1.160 93 V CA 0.446 62.853 62.300 0.178 0.000 1.277 93 V CB 0.425 32.288 31.823 0.067 0.000 1.018 93 V HN 0.421 nan 8.190 nan 0.000 0.504 94 A N 3.821 126.698 122.820 0.095 0.000 2.409 94 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 94 A C -0.753 176.852 177.584 0.036 0.000 1.273 94 A CA -0.598 51.484 52.037 0.074 0.000 0.774 94 A CB 0.299 19.338 19.000 0.066 0.000 1.144 94 A HN 0.730 nan 8.150 nan 0.000 0.472 95 L N 4.577 125.817 121.223 0.028 0.000 2.500 95 L HA 0.211 4.550 4.340 -0.000 0.000 0.272 95 L C 0.303 177.178 176.870 0.009 0.000 1.149 95 L CA 0.406 55.252 54.840 0.010 0.000 0.897 95 L CB -0.024 42.039 42.059 0.006 0.000 1.178 95 L HN 0.604 nan 8.230 nan 0.000 0.473 96 I N 1.674 122.245 120.570 0.002 0.000 2.846 96 I HA 0.679 4.849 4.170 -0.000 0.000 0.307 96 I C -0.766 175.350 176.117 -0.002 0.000 1.053 96 I CA -0.754 60.545 61.300 -0.000 0.000 1.050 96 I CB 1.901 39.899 38.000 -0.004 0.000 1.239 96 I HN 0.761 nan 8.210 nan 0.000 0.439 97 Q N 2.499 122.298 119.800 -0.002 0.000 2.511 97 Q HA 0.676 5.016 4.340 -0.000 0.000 0.289 97 Q C -3.128 172.872 176.000 -0.001 0.000 1.021 97 Q CA -1.919 53.883 55.803 -0.002 0.000 0.785 97 Q CB 1.868 30.605 28.738 -0.001 0.000 1.472 97 Q HN 0.335 nan 8.270 nan 0.000 0.411 98 P HA 0.041 nan 4.420 nan 0.000 0.270 98 P C 0.587 177.887 177.300 -0.000 0.000 1.221 98 P CA 1.615 64.715 63.100 0.001 0.000 0.788 98 P CB 0.202 31.903 31.700 0.001 0.000 0.904 99 G N -1.067 107.732 108.800 -0.001 0.000 2.179 99 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.260 99 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.260 99 G C 0.135 175.031 174.900 -0.006 0.000 0.977 99 G CA 0.116 45.213 45.100 -0.004 0.000 0.641 99 G HN 0.533 nan 8.290 nan 0.000 0.533 100 K N -0.097 120.302 120.400 -0.002 0.000 2.281 100 K HA 0.688 5.008 4.320 -0.000 0.000 0.242 100 K C 0.237 176.839 176.600 0.004 0.000 0.971 100 K CA -0.777 55.509 56.287 -0.001 0.000 0.834 100 K CB 2.462 34.962 32.500 -0.001 0.000 1.181 100 K HN 0.238 nan 8.250 nan 0.000 0.435 101 V N 2.511 122.432 119.914 0.011 0.000 3.051 101 V HA -0.007 4.113 4.120 -0.000 0.000 0.306 101 V C 0.990 177.101 176.094 0.029 0.000 1.083 101 V CA 0.190 62.505 62.300 0.025 0.000 1.104 101 V CB 1.005 32.854 31.823 0.042 0.000 1.027 101 V HN 0.686 nan 8.190 nan 0.000 0.483 102 L N 5.214 126.464 121.223 0.045 0.000 2.428 102 L HA 0.433 4.773 4.340 -0.000 0.000 0.190 102 L C -0.024 176.865 176.870 0.031 0.000 1.255 102 L CA 0.970 55.824 54.840 0.023 0.000 0.848 102 L CB -0.288 41.798 42.059 0.045 0.000 1.088 102 L HN 0.673 nan 8.230 nan 0.000 0.500 103 Y N -0.342 120.042 120.300 0.141 0.000 2.753 103 Y HA 0.622 5.172 4.550 -0.000 0.000 0.324 103 Y C -0.728 175.291 175.900 0.199 0.000 1.147 103 Y CA -1.751 56.466 58.100 0.195 0.000 1.173 103 Y CB 1.312 39.928 38.460 0.260 0.000 1.361 103 Y HN 0.255 nan 8.280 nan 0.000 0.545 104 E N 1.862 122.432 120.200 0.617 0.000 2.428 104 E HA 0.393 4.743 4.350 -0.000 0.000 0.307 104 E C -1.650 175.288 176.600 0.564 0.000 0.902 104 E CA -0.341 56.350 56.400 0.485 0.000 0.799 104 E CB 1.815 31.851 29.700 0.561 0.000 1.351 104 E HN 0.510 nan 8.360 nan 0.000 0.392 105 M N 2.060 121.929 119.600 0.448 0.000 2.433 105 M HA 0.444 4.924 4.480 -0.000 0.000 0.290 105 M C -1.788 174.835 176.300 0.538 0.000 1.173 105 M CA -0.691 54.913 55.300 0.507 0.000 0.905 105 M CB 2.425 35.240 32.600 0.358 0.000 1.692 105 M HN 0.249 nan 8.290 nan 0.000 0.462 106 D N 1.059 121.834 120.400 0.624 0.000 2.947 106 D HA 0.487 5.127 4.640 -0.000 0.000 0.224 106 D C 0.455 177.051 176.300 0.494 0.000 1.230 106 D CA 0.216 54.517 54.000 0.503 0.000 0.871 106 D CB 2.194 43.168 40.800 0.290 0.000 1.671 106 D HN 0.940 nan 8.370 nan 0.000 0.507 107 G N 0.793 109.922 108.800 0.547 0.000 2.157 107 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 107 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 107 G C 0.114 175.058 174.900 0.074 0.000 0.979 107 G CA 0.132 45.401 45.100 0.281 0.000 0.650 107 G HN 0.471 nan 8.290 nan 0.000 0.529 108 V N 1.406 121.318 119.914 -0.003 0.000 2.266 108 V HA 0.353 4.473 4.120 -0.000 0.000 0.266 108 V C -1.716 173.779 176.094 -0.998 0.000 1.036 108 V CA -1.711 60.411 62.300 -0.297 0.000 0.828 108 V CB 1.182 32.936 31.823 -0.115 0.000 1.081 108 V HN 0.077 nan 8.190 nan 0.000 0.449 109 P HA -0.081 nan 4.420 nan 0.000 0.268 109 P C 0.688 177.645 177.300 -0.572 0.000 1.189 109 P CA 0.410 62.793 63.100 -1.195 0.000 0.771 109 P CB 0.593 32.007 31.700 -0.476 0.000 0.822 110 E N 0.549 120.588 120.200 -0.269 0.000 2.465 110 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 110 E C 0.589 177.067 176.600 -0.204 0.000 1.053 110 E CA 0.510 56.795 56.400 -0.191 0.000 0.869 110 E CB -0.587 29.013 29.700 -0.167 0.000 0.977 110 E HN 0.419 nan 8.360 nan 0.000 0.483 111 E N 0.587 120.697 120.200 -0.150 0.000 2.409 111 E HA -0.065 4.285 4.350 -0.000 0.000 0.198 111 E C 1.253 177.794 176.600 -0.100 0.000 1.024 111 E CA 1.237 57.572 56.400 -0.108 0.000 0.861 111 E CB -0.113 29.530 29.700 -0.094 0.000 0.788 111 E HN 0.597 nan 8.360 nan 0.000 0.521 112 L N -6.446 114.707 121.223 -0.116 0.000 4.114 112 L HA 0.527 4.867 4.340 -0.000 0.000 0.398 112 L C 1.197 178.054 176.870 -0.021 0.000 1.159 112 L CA -0.071 54.728 54.840 -0.068 0.000 1.399 112 L CB 0.476 42.481 42.059 -0.090 0.000 1.605 112 L HN -0.086 nan 8.230 nan 0.000 0.629 113 A N 0.129 122.920 122.820 -0.048 0.000 2.382 113 A HA 0.388 4.707 4.320 -0.000 0.000 0.228 113 A C 2.047 179.634 177.584 0.006 0.000 1.217 113 A CA 0.326 52.442 52.037 0.132 0.000 0.923 113 A CB 0.183 19.344 19.000 0.268 0.000 0.979 113 A HN 0.366 nan 8.150 nan 0.000 0.515 114 R N -0.862 119.442 120.500 -0.326 0.000 2.635 114 R HA 0.165 4.505 4.340 -0.000 0.000 0.241 114 R C -0.071 176.103 176.300 -0.211 0.000 0.941 114 R CA 0.447 56.277 56.100 -0.449 0.000 1.014 114 R CB 0.608 30.273 30.300 -1.058 0.000 1.517 114 R HN 0.391 nan 8.270 nan 0.000 0.594 115 E N -0.269 119.837 120.200 -0.157 0.000 2.569 115 E HA 0.283 4.633 4.350 -0.000 0.000 0.205 115 E C -0.365 176.212 176.600 -0.037 0.000 1.006 115 E CA 0.166 56.512 56.400 -0.090 0.000 0.985 115 E CB 1.821 31.467 29.700 -0.090 0.000 1.060 115 E HN 0.307 nan 8.360 nan 0.000 0.460 116 A N 0.155 122.981 122.820 0.010 0.000 2.423 116 A HA 0.163 4.483 4.320 -0.000 0.000 0.210 116 A C -0.292 177.436 177.584 0.240 0.000 2.187 116 A CA -0.438 51.645 52.037 0.077 0.000 1.488 116 A CB -0.250 18.777 19.000 0.045 0.000 0.837 116 A HN 0.225 nan 8.150 nan 0.000 0.547 117 F N -0.124 119.801 119.950 -0.040 0.000 2.802 117 F HA 0.401 4.928 4.527 -0.000 0.000 0.346 117 F C 0.868 176.698 175.800 0.050 0.000 1.229 117 F CA -0.264 57.748 58.000 0.021 0.000 1.142 117 F CB 0.995 40.033 39.000 0.063 0.000 1.146 117 F HN 0.023 nan 8.300 nan 0.000 0.510 118 K N 0.594 120.964 120.400 -0.050 0.000 2.399 118 K HA 0.357 4.677 4.320 -0.000 0.000 0.204 118 K C 1.646 178.167 176.600 -0.132 0.000 1.023 118 K CA 0.176 56.404 56.287 -0.098 0.000 1.127 118 K CB 0.320 32.791 32.500 -0.048 0.000 0.856 118 K HN 0.381 nan 8.250 nan 0.000 0.514 119 L N 0.277 121.412 121.223 -0.147 0.000 2.056 119 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 119 L C 1.244 178.050 176.870 -0.106 0.000 1.078 119 L CA 0.716 55.504 54.840 -0.087 0.000 0.749 119 L CB -0.540 41.515 42.059 -0.007 0.000 0.901 119 L HN -0.048 nan 8.230 nan 0.000 0.433 120 A N 0.228 122.931 122.820 -0.196 0.000 2.666 120 A HA 0.524 4.844 4.320 -0.000 0.000 0.301 120 A C 0.747 178.268 177.584 -0.105 0.000 1.470 120 A CA 0.690 52.648 52.037 -0.132 0.000 1.159 120 A CB -0.217 18.699 19.000 -0.139 0.000 1.116 120 A HN 0.419 nan 8.150 nan 0.000 0.548 121 A N 1.398 124.182 122.820 -0.060 0.000 2.654 121 A HA 0.544 4.864 4.320 -0.000 0.000 0.203 121 A C 1.003 178.572 177.584 -0.025 0.000 1.306 121 A CA 0.712 52.724 52.037 -0.042 0.000 1.041 121 A CB -0.257 18.718 19.000 -0.042 0.000 1.217 121 A HN 1.675 nan 8.150 nan 0.000 0.510 122 A N 0.044 122.852 122.820 -0.021 0.000 2.637 122 A HA 0.600 4.920 4.320 -0.000 0.000 0.293 122 A C 0.590 178.170 177.584 -0.005 0.000 1.216 122 A CA 0.148 52.178 52.037 -0.010 0.000 0.956 122 A CB -0.208 18.788 19.000 -0.007 0.000 1.174 122 A HN 0.166 nan 8.150 nan 0.000 0.525 123 K N -0.328 120.067 120.400 -0.008 0.000 2.646 123 K HA 0.383 4.703 4.320 -0.000 0.000 0.177 123 K C -1.181 175.419 176.600 0.000 0.000 1.222 123 K CA 0.161 56.450 56.287 0.003 0.000 1.138 123 K CB 0.665 33.173 32.500 0.013 0.000 0.955 123 K HN 0.381 nan 8.250 nan 0.000 0.524 124 L N 0.551 121.768 121.223 -0.010 0.000 2.466 124 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 124 L C -1.962 174.901 176.870 -0.011 0.000 0.973 124 L CA -1.887 52.947 54.840 -0.010 0.000 0.826 124 L CB 2.269 44.314 42.059 -0.023 0.000 1.372 124 L HN -0.188 nan 8.230 nan 0.000 0.409 125 P HA -0.094 nan 4.420 nan 0.000 0.213 125 P C 0.508 177.801 177.300 -0.012 0.000 1.170 125 P CA 1.262 64.357 63.100 -0.009 0.000 0.893 125 P CB 0.219 31.914 31.700 -0.009 0.000 0.784 126 I N -3.632 116.931 120.570 -0.013 0.000 3.223 126 I HA 0.469 4.639 4.170 -0.000 0.000 0.317 126 I C -0.031 176.078 176.117 -0.013 0.000 1.050 126 I CA -1.042 60.251 61.300 -0.011 0.000 1.069 126 I CB 0.781 38.775 38.000 -0.010 0.000 1.406 126 I HN -0.334 nan 8.210 nan 0.000 0.596 127 K N 1.148 121.543 120.400 -0.008 0.000 2.340 127 K HA 0.560 4.880 4.320 -0.000 0.000 0.244 127 K C -0.423 176.179 176.600 0.004 0.000 0.973 127 K CA -0.528 55.757 56.287 -0.005 0.000 0.828 127 K CB 1.880 34.380 32.500 -0.001 0.000 1.226 127 K HN 0.954 nan 8.250 nan 0.000 0.437 128 T N -3.010 111.552 114.554 0.013 0.000 2.762 128 T HA 0.697 5.047 4.350 -0.000 0.000 0.272 128 T C -0.359 174.374 174.700 0.055 0.000 0.982 128 T CA -0.650 61.469 62.100 0.032 0.000 1.013 128 T CB 1.963 70.850 68.868 0.032 0.000 1.309 128 T HN 0.493 nan 8.240 nan 0.000 0.572 129 T N -0.526 114.083 114.554 0.092 0.000 2.893 129 T HA 0.479 4.829 4.350 -0.000 0.000 0.337 129 T C -1.952 172.867 174.700 0.199 0.000 1.587 129 T CA -0.797 61.377 62.100 0.123 0.000 1.066 129 T CB 1.036 69.953 68.868 0.083 0.000 1.414 129 T HN 0.621 nan 8.240 nan 0.000 0.488 130 F N 3.766 123.753 119.950 0.061 0.000 2.382 130 F HA 0.679 5.206 4.527 -0.000 0.000 0.331 130 F C 0.257 176.107 175.800 0.082 0.000 1.121 130 F CA 0.125 58.179 58.000 0.090 0.000 1.183 130 F CB 0.935 39.992 39.000 0.096 0.000 1.207 130 F HN 0.556 nan 8.300 nan 0.000 0.555 131 V N 0.570 120.138 119.914 -0.577 0.000 3.202 131 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 131 V C -0.881 174.867 176.094 -0.577 0.000 1.283 131 V CA -0.471 61.599 62.300 -0.383 0.000 1.065 131 V CB 1.321 33.031 31.823 -0.188 0.000 1.079 131 V HN 0.868 nan 8.190 nan 0.000 0.448 132 T N -0.557 113.819 114.554 -0.297 0.000 2.647 132 T HA 0.610 4.960 4.350 -0.000 0.000 0.295 132 T C -0.662 173.925 174.700 -0.187 0.000 1.126 132 T CA 0.168 62.112 62.100 -0.261 0.000 1.040 132 T CB 2.105 70.861 68.868 -0.187 0.000 1.472 132 T HN 1.117 nan 8.240 nan 0.000 0.500 133 K N 0.110 120.400 120.400 -0.184 0.000 2.625 133 K HA 0.185 4.505 4.320 -0.000 0.000 0.190 133 K C 1.187 177.701 176.600 -0.144 0.000 1.174 133 K CA 0.602 56.794 56.287 -0.158 0.000 1.103 133 K CB 0.040 32.431 32.500 -0.182 0.000 0.900 133 K HN 0.681 nan 8.250 nan 0.000 0.540 134 T N -2.340 112.135 114.554 -0.133 0.000 2.851 134 T HA -0.053 4.297 4.350 -0.000 0.000 0.262 134 T C 1.583 176.236 174.700 -0.078 0.000 1.043 134 T CA 1.343 63.377 62.100 -0.110 0.000 1.140 134 T CB -0.004 68.803 68.868 -0.101 0.000 0.872 134 T HN 0.046 nan 8.240 nan 0.000 0.446 135 V N -3.623 116.253 119.914 -0.064 0.000 3.480 135 V HA 0.524 4.644 4.120 -0.000 0.000 0.263 135 V C 0.506 176.571 176.094 -0.047 0.000 1.442 135 V CA -0.517 61.754 62.300 -0.048 0.000 1.053 135 V CB 0.206 32.010 31.823 -0.031 0.000 0.846 135 V HN 0.269 nan 8.190 nan 0.000 0.440 136 M N 0.000 119.568 119.600 -0.054 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 136 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411