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 2qam_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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 5.075 126.249 121.223 -0.080 0.000 2.664 2 L HA 0.290 4.630 4.340 0.000 0.000 0.239 2 L C -1.468 175.210 176.870 -0.319 0.000 1.198 2 L CA 0.306 55.059 54.840 -0.146 0.000 0.976 2 L CB 0.285 42.268 42.059 -0.127 0.000 1.149 2 L HN 0.827 nan 8.230 nan 0.000 0.614 3 Q N 0.624 120.235 119.800 -0.315 0.000 2.501 3 Q HA 0.863 5.203 4.340 0.000 0.000 0.288 3 Q C -2.760 173.029 176.000 -0.351 0.000 1.051 3 Q CA -2.182 53.293 55.803 -0.546 0.000 0.788 3 Q CB 1.391 29.628 28.738 -0.835 0.000 1.469 3 Q HN 0.193 nan 8.270 nan 0.000 0.416 4 P HA 0.038 nan 4.420 nan 0.000 0.267 4 P C -0.060 177.114 177.300 -0.211 0.000 1.209 4 P CA -0.251 62.752 63.100 -0.161 0.000 0.763 4 P CB 0.578 32.166 31.700 -0.186 0.000 0.816 5 K N 2.141 122.484 120.400 -0.095 0.000 2.442 5 K HA -0.012 4.308 4.320 0.000 0.000 0.198 5 K C 0.849 177.408 176.600 -0.069 0.000 1.042 5 K CA 1.016 57.256 56.287 -0.079 0.000 0.958 5 K CB 0.123 32.596 32.500 -0.046 0.000 0.766 5 K HN 0.483 nan 8.250 nan 0.000 0.474 6 R N -1.028 119.429 120.500 -0.072 0.000 2.747 6 R HA 0.248 4.588 4.340 0.000 0.000 0.272 6 R C -1.306 174.977 176.300 -0.029 0.000 1.032 6 R CA -0.333 55.740 56.100 -0.044 0.000 0.896 6 R CB 1.973 32.249 30.300 -0.039 0.000 1.253 6 R HN 0.081 nan 8.270 nan 0.000 0.461 7 T N -0.693 113.855 114.554 -0.010 0.000 3.003 7 T HA 0.155 4.505 4.350 0.000 0.000 0.354 7 T C -0.127 174.529 174.700 -0.073 0.000 1.651 7 T CA -0.973 61.136 62.100 0.013 0.000 1.103 7 T CB 1.657 70.606 68.868 0.134 0.000 1.450 7 T HN 0.479 nan 8.240 nan 0.000 0.484 8 K N 0.053 120.347 120.400 -0.177 0.000 2.097 8 K HA 0.292 4.612 4.320 0.000 0.000 0.205 8 K C -0.366 175.757 176.600 -0.795 0.000 1.050 8 K CA 1.266 57.217 56.287 -0.560 0.000 0.938 8 K CB -0.134 31.890 32.500 -0.793 0.000 0.718 8 K HN 0.579 nan 8.250 nan 0.000 0.442 9 F N -0.851 119.126 119.950 0.046 0.000 2.551 9 F HA 0.447 4.974 4.527 0.000 0.000 0.316 9 F C 1.083 176.923 175.800 0.067 0.000 1.089 9 F CA -1.056 56.965 58.000 0.035 0.000 0.915 9 F CB 1.561 40.562 39.000 0.001 0.000 1.186 9 F HN -0.336 nan 8.300 nan 0.000 0.456 10 R N 0.723 121.355 120.500 0.219 0.000 2.148 10 R HA 0.097 4.437 4.340 0.000 0.000 0.223 10 R C -0.410 175.936 176.300 0.077 0.000 1.088 10 R CA 1.007 57.200 56.100 0.154 0.000 0.985 10 R CB 0.220 30.581 30.300 0.102 0.000 0.880 10 R HN 0.602 nan 8.270 nan 0.000 0.451 11 K N 0.389 120.829 120.400 0.067 0.000 2.541 11 K HA 0.258 4.578 4.320 0.000 0.000 0.250 11 K C -0.916 175.664 176.600 -0.033 0.000 0.950 11 K CA -0.301 55.970 56.287 -0.026 0.000 0.805 11 K CB 2.631 35.108 32.500 -0.040 0.000 1.166 11 K HN -0.069 nan 8.250 nan 0.000 0.430 12 M N 2.149 121.718 119.600 -0.051 0.000 2.471 12 M HA 0.271 4.751 4.480 0.000 0.000 0.309 12 M C 0.265 176.561 176.300 -0.007 0.000 1.186 12 M CA -0.326 54.938 55.300 -0.059 0.000 1.008 12 M CB 0.890 33.489 32.600 -0.002 0.000 1.551 12 M HN 0.683 nan 8.290 nan 0.000 0.477 13 H N 0.523 119.561 119.070 -0.053 0.000 2.172 13 H HA -0.003 4.553 4.556 0.000 0.000 0.346 13 H C 0.620 175.921 175.328 -0.045 0.000 1.901 13 H CA 0.094 56.111 56.048 -0.053 0.000 1.403 13 H CB 0.667 30.400 29.762 -0.049 0.000 1.654 13 H HN 0.574 nan 8.280 nan 0.000 0.548 14 K N -0.014 120.443 120.400 0.094 0.000 2.063 14 K HA 0.086 4.406 4.320 0.000 0.000 0.204 14 K C 0.842 177.464 176.600 0.036 0.000 1.039 14 K CA 0.914 57.216 56.287 0.026 0.000 0.957 14 K CB -0.179 32.310 32.500 -0.019 0.000 0.764 14 K HN 0.819 nan 8.250 nan 0.000 0.447 15 G N 1.188 110.009 108.800 0.035 0.000 2.598 15 G HA2 -0.313 3.647 3.960 0.000 0.000 0.269 15 G HA3 -0.313 3.647 3.960 0.000 0.000 0.269 15 G C -0.903 174.010 174.900 0.022 0.000 1.289 15 G CA 0.441 45.561 45.100 0.035 0.000 0.926 15 G HN 0.660 nan 8.290 nan 0.000 0.567 16 R N -1.575 118.940 120.500 0.026 0.000 2.780 16 R HA 0.437 4.777 4.340 0.000 0.000 0.280 16 R C -0.614 175.701 176.300 0.024 0.000 1.016 16 R CA -0.796 55.317 56.100 0.022 0.000 0.854 16 R CB 0.370 30.678 30.300 0.013 0.000 1.293 16 R HN 0.662 nan 8.270 nan 0.000 0.483 17 N N -0.445 118.269 118.700 0.022 0.000 2.478 17 N HA 0.413 5.153 4.740 0.000 0.000 0.275 17 N C -0.318 175.202 175.510 0.017 0.000 1.221 17 N CA -0.810 52.253 53.050 0.022 0.000 0.979 17 N CB 0.780 39.281 38.487 0.023 0.000 1.202 17 N HN 0.304 nan 8.380 nan 0.000 0.564 18 R N 0.433 120.942 120.500 0.016 0.000 2.521 18 R HA 0.213 4.553 4.340 0.000 0.000 0.436 18 R C -0.044 176.263 176.300 0.012 0.000 0.917 18 R CA -0.244 55.864 56.100 0.013 0.000 1.080 18 R CB 0.070 30.378 30.300 0.012 0.000 1.530 18 R HN 0.941 nan 8.270 nan 0.000 0.596 19 G N 1.468 110.276 108.800 0.012 0.000 2.774 19 G HA2 -0.256 3.704 3.960 0.000 0.000 0.279 19 G HA3 -0.256 3.704 3.960 0.000 0.000 0.279 19 G C -0.189 174.716 174.900 0.009 0.000 1.372 19 G CA -0.223 44.883 45.100 0.010 0.000 0.913 19 G HN 0.288 nan 8.290 nan 0.000 0.562 20 L N -2.429 118.798 121.223 0.006 0.000 3.389 20 L HA -0.038 4.302 4.340 0.000 0.000 0.644 20 L C 1.476 178.349 176.870 0.004 0.000 1.039 20 L CA 1.048 55.890 54.840 0.004 0.000 1.211 20 L CB -2.671 39.389 42.059 0.003 0.000 1.459 20 L HN 2.279 nan 8.230 nan 0.000 0.785 21 A N 3.243 126.064 122.820 0.002 0.000 2.292 21 A HA 0.469 4.789 4.320 0.000 0.000 0.265 21 A C 1.255 178.838 177.584 -0.001 0.000 1.133 21 A CA 0.284 52.322 52.037 0.003 0.000 0.807 21 A CB 0.385 19.384 19.000 -0.001 0.000 1.102 21 A HN 0.690 nan 8.150 nan 0.000 0.502 22 Q N -0.056 119.745 119.800 0.001 0.000 2.252 22 Q HA 0.113 4.453 4.340 0.000 0.000 0.195 22 Q C 1.352 177.346 176.000 -0.009 0.000 0.974 22 Q CA 1.156 56.957 55.803 -0.003 0.000 0.846 22 Q CB -0.958 27.781 28.738 0.002 0.000 0.943 22 Q HN 0.867 nan 8.270 nan 0.000 0.516 23 G N 1.487 110.284 108.800 -0.005 0.000 2.469 23 G HA2 0.239 4.199 3.960 0.000 0.000 0.293 23 G HA3 0.239 4.199 3.960 0.000 0.000 0.293 23 G C 0.172 175.060 174.900 -0.020 0.000 0.982 23 G CA 0.235 45.330 45.100 -0.009 0.000 1.401 23 G HN 0.133 nan 8.290 nan 0.000 0.453 24 T N 1.563 116.099 114.554 -0.030 0.000 3.395 24 T HA 0.058 4.408 4.350 0.000 0.000 0.230 24 T C 0.724 175.393 174.700 -0.051 0.000 0.958 24 T CA -0.002 62.076 62.100 -0.037 0.000 1.377 24 T CB -0.026 68.823 68.868 -0.031 0.000 1.124 24 T HN 0.388 nan 8.240 nan 0.000 0.425 25 D N 3.260 123.625 120.400 -0.058 0.000 2.472 25 D HA 0.131 4.771 4.640 0.000 0.000 0.248 25 D C 0.204 176.444 176.300 -0.100 0.000 1.174 25 D CA 0.108 54.063 54.000 -0.076 0.000 0.883 25 D CB 0.889 41.643 40.800 -0.077 0.000 1.149 25 D HN 0.151 nan 8.370 nan 0.000 0.488 26 V N 2.555 122.404 119.914 -0.109 0.000 2.644 26 V HA -0.053 4.067 4.120 0.000 0.000 0.305 26 V C 0.393 176.362 176.094 -0.210 0.000 1.053 26 V CA 0.682 62.904 62.300 -0.130 0.000 1.186 26 V CB 0.696 32.440 31.823 -0.133 0.000 0.895 26 V HN 0.510 nan 8.190 nan 0.000 0.490 27 S N 5.793 121.314 115.700 -0.299 0.000 2.835 27 S HA 0.517 4.987 4.470 0.000 0.000 0.248 27 S C -0.233 173.731 174.600 -1.060 0.000 1.070 27 S CA -0.119 57.740 58.200 -0.568 0.000 1.090 27 S CB 0.012 62.858 63.200 -0.589 0.000 0.978 27 S HN 0.859 nan 8.310 nan 0.000 0.510 28 F N -0.085 119.522 119.950 -0.571 0.000 2.706 28 F HA 0.369 4.896 4.527 0.000 0.000 0.370 28 F C 1.354 176.451 175.800 -1.171 0.000 0.828 28 F CA -0.046 57.320 58.000 -1.056 0.000 1.028 28 F CB 0.016 37.925 39.000 -1.819 0.000 0.981 28 F HN 0.345 nan 8.300 nan 0.000 0.617 29 G N -0.276 108.208 108.800 -0.528 0.000 3.252 29 G HA2 0.453 4.413 3.960 0.000 0.000 0.181 29 G HA3 0.453 4.413 3.960 0.000 0.000 0.181 29 G C 0.175 174.950 174.900 -0.209 0.000 1.187 29 G CA 0.290 45.276 45.100 -0.190 0.000 0.886 29 G HN 0.036 nan 8.290 nan 0.000 0.615 30 S N -1.360 114.152 115.700 -0.313 0.000 2.817 30 S HA 0.515 4.986 4.470 0.000 0.000 0.262 30 S C -0.128 173.942 174.600 -0.884 0.000 1.051 30 S CA -0.435 57.374 58.200 -0.652 0.000 1.185 30 S CB -0.018 62.658 63.200 -0.874 0.000 1.152 30 S HN 0.325 nan 8.310 nan 0.000 0.653 31 F N 0.870 120.876 119.950 0.093 0.000 3.470 31 F HA 0.827 5.354 4.527 0.000 0.000 0.323 31 F C 0.805 176.441 175.800 -0.272 0.000 1.340 31 F CA -0.174 57.785 58.000 -0.069 0.000 0.997 31 F CB 0.222 39.368 39.000 0.244 0.000 1.631 31 F HN 0.331 nan 8.300 nan 0.000 0.497 32 G N 0.183 108.727 108.800 -0.426 0.000 2.381 32 G HA2 0.160 4.120 3.960 0.000 0.000 0.672 32 G HA3 0.160 4.120 3.960 0.000 0.000 0.672 32 G C -2.241 171.917 174.900 -1.236 0.000 1.324 32 G CA -1.217 43.347 45.100 -0.893 0.000 0.975 32 G HN 0.590 nan 8.290 nan 0.000 0.593 33 L N 0.209 120.916 121.223 -0.859 0.000 2.309 33 L HA 0.704 5.044 4.340 0.000 0.000 0.282 33 L C 0.319 177.064 176.870 -0.208 0.000 1.036 33 L CA -0.964 53.607 54.840 -0.448 0.000 0.806 33 L CB 1.837 43.811 42.059 -0.142 0.000 1.220 33 L HN 0.637 nan 8.230 nan 0.000 0.429 34 K N 1.352 121.672 120.400 -0.133 0.000 2.166 34 K HA 0.618 4.938 4.320 0.000 0.000 0.245 34 K C 0.291 176.875 176.600 -0.027 0.000 0.967 34 K CA 0.051 56.293 56.287 -0.074 0.000 0.863 34 K CB 1.827 34.292 32.500 -0.057 0.000 1.107 34 K HN 0.532 nan 8.250 nan 0.000 0.436 35 A N 1.459 124.268 122.820 -0.019 0.000 1.821 35 A HA -0.030 4.290 4.320 0.000 0.000 0.215 35 A C 0.847 178.436 177.584 0.009 0.000 1.216 35 A CA 2.467 54.504 52.037 -0.001 0.000 0.615 35 A CB -0.881 18.118 19.000 -0.003 0.000 0.862 35 A HN 0.997 nan 8.150 nan 0.000 0.450 36 V N -2.803 117.115 119.914 0.008 0.000 1.571 36 V HA -0.228 3.892 4.120 0.000 0.000 0.066 36 V C 0.881 176.984 176.094 0.016 0.000 1.481 36 V CA 1.374 63.682 62.300 0.014 0.000 2.255 36 V CB -2.212 29.624 31.823 0.021 0.000 1.591 36 V HN 1.673 nan 8.190 nan 0.000 0.919 37 G N -1.041 107.768 108.800 0.016 0.000 2.695 37 G HA2 0.718 4.678 3.960 0.000 0.000 0.290 37 G HA3 0.718 4.678 3.960 0.000 0.000 0.290 37 G C -0.822 174.088 174.900 0.016 0.000 1.410 37 G CA -0.771 44.339 45.100 0.017 0.000 0.844 37 G HN 0.304 nan 8.290 nan 0.000 0.478 38 R N -0.838 119.671 120.500 0.016 0.000 2.517 38 R HA 0.831 5.171 4.340 0.000 0.000 0.250 38 R C 0.543 176.854 176.300 0.019 0.000 1.213 38 R CA 0.255 56.365 56.100 0.017 0.000 1.146 38 R CB 0.594 30.903 30.300 0.016 0.000 1.279 38 R HN 1.499 nan 8.270 nan 0.000 0.597 39 G N -0.219 108.594 108.800 0.021 0.000 2.353 39 G HA2 -0.014 3.946 3.960 0.000 0.000 0.615 39 G HA3 -0.014 3.946 3.960 0.000 0.000 0.615 39 G C -1.637 173.279 174.900 0.027 0.000 1.280 39 G CA -0.958 44.156 45.100 0.023 0.000 1.000 39 G HN 0.709 nan 8.290 nan 0.000 0.516 40 R N -0.935 119.582 120.500 0.028 0.000 2.621 40 R HA 0.744 5.084 4.340 0.000 0.000 0.284 40 R C -0.806 175.508 176.300 0.023 0.000 0.998 40 R CA -1.107 55.014 56.100 0.035 0.000 0.895 40 R CB 1.737 32.068 30.300 0.052 0.000 1.195 40 R HN 0.466 nan 8.270 nan 0.000 0.450 41 L N 2.388 123.625 121.223 0.023 0.000 2.265 41 L HA 0.308 4.648 4.340 0.000 0.000 0.288 41 L C 0.460 177.327 176.870 -0.005 0.000 1.058 41 L CA -0.705 54.141 54.840 0.010 0.000 0.809 41 L CB 1.806 43.875 42.059 0.018 0.000 1.179 41 L HN 0.811 nan 8.230 nan 0.000 0.429 42 T N 2.027 116.547 114.554 -0.058 0.000 3.584 42 T HA 0.076 4.426 4.350 0.000 0.000 0.252 42 T C 1.504 176.171 174.700 -0.055 0.000 1.103 42 T CA 0.630 62.651 62.100 -0.132 0.000 0.977 42 T CB -0.218 68.475 68.868 -0.292 0.000 1.044 42 T HN 0.863 nan 8.240 nan 0.000 0.589 43 A N 2.136 124.948 122.820 -0.014 0.000 1.285 43 A HA -0.448 3.872 4.320 0.000 0.000 0.233 43 A C 1.807 179.386 177.584 -0.007 0.000 0.551 43 A CA 2.428 54.453 52.037 -0.020 0.000 1.094 43 A CB -1.792 17.199 19.000 -0.015 0.000 1.471 43 A HN 0.545 nan 8.150 nan 0.000 0.723 44 R N 0.188 120.682 120.500 -0.010 0.000 2.154 44 R HA -0.264 4.076 4.340 0.000 0.000 0.248 44 R C 2.378 178.678 176.300 0.000 0.000 1.155 44 R CA 2.409 58.505 56.100 -0.006 0.000 0.979 44 R CB -0.344 29.945 30.300 -0.019 0.000 0.869 44 R HN 0.889 nan 8.270 nan 0.000 0.452 45 Q N 0.341 120.139 119.800 -0.003 0.000 1.994 45 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 45 Q C 2.361 178.402 176.000 0.068 0.000 0.976 45 Q CA 1.744 57.558 55.803 0.019 0.000 0.828 45 Q CB -0.485 28.260 28.738 0.011 0.000 0.894 45 Q HN 0.559 nan 8.270 nan 0.000 0.432 46 I N -0.707 119.922 120.570 0.099 0.000 2.399 46 I HA -0.244 3.926 4.170 0.000 0.000 0.254 46 I C 2.112 178.352 176.117 0.204 0.000 1.146 46 I CA 1.577 63.008 61.300 0.219 0.000 1.412 46 I CB -0.162 37.926 38.000 0.148 0.000 1.076 46 I HN 0.145 nan 8.210 nan 0.000 0.432 47 E N 1.493 121.751 120.200 0.096 0.000 2.122 47 E HA -0.023 4.327 4.350 0.000 0.000 0.190 47 E C 2.338 178.959 176.600 0.034 0.000 0.977 47 E CA 1.159 57.597 56.400 0.064 0.000 0.820 47 E CB 0.104 29.822 29.700 0.030 0.000 0.770 47 E HN 0.643 nan 8.360 nan 0.000 0.462 48 A N 1.004 123.840 122.820 0.026 0.000 1.969 48 A HA -0.035 4.285 4.320 0.000 0.000 0.218 48 A C 2.297 179.878 177.584 -0.006 0.000 1.169 48 A CA 1.757 53.798 52.037 0.007 0.000 0.635 48 A CB -0.341 18.663 19.000 0.006 0.000 0.810 48 A HN 0.271 nan 8.150 nan 0.000 0.445 49 A N -0.387 122.436 122.820 0.004 0.000 1.898 49 A HA -0.035 4.285 4.320 0.000 0.000 0.214 49 A C 2.204 179.703 177.584 -0.142 0.000 1.183 49 A CA 1.294 53.302 52.037 -0.050 0.000 0.622 49 A CB -0.480 18.510 19.000 -0.016 0.000 0.824 49 A HN 0.518 nan 8.150 nan 0.000 0.444 50 R N 0.020 120.451 120.500 -0.115 0.000 2.096 50 R HA -0.196 4.144 4.340 0.000 0.000 0.240 50 R C 2.310 178.549 176.300 -0.102 0.000 1.139 50 R CA 1.892 57.914 56.100 -0.130 0.000 0.952 50 R CB -0.311 30.007 30.300 0.031 0.000 0.854 50 R HN 0.534 nan 8.270 nan 0.000 0.436 51 R N -0.059 120.405 120.500 -0.060 0.000 2.091 51 R HA -0.132 4.208 4.340 0.000 0.000 0.238 51 R C 2.418 178.675 176.300 -0.073 0.000 1.136 51 R CA 1.431 57.498 56.100 -0.055 0.000 0.959 51 R CB -0.487 29.793 30.300 -0.035 0.000 0.856 51 R HN 0.306 nan 8.270 nan 0.000 0.437 52 A N 1.417 124.189 122.820 -0.080 0.000 1.873 52 A HA -0.243 4.077 4.320 0.000 0.000 0.218 52 A C 2.238 179.752 177.584 -0.117 0.000 1.193 52 A CA 1.672 53.659 52.037 -0.084 0.000 0.629 52 A CB -0.553 18.402 19.000 -0.074 0.000 0.826 52 A HN 0.208 nan 8.150 nan 0.000 0.447 53 M N -0.834 118.667 119.600 -0.165 0.000 2.163 53 M HA -0.218 4.262 4.480 0.000 0.000 0.258 53 M C 2.359 178.557 176.300 -0.170 0.000 1.071 53 M CA 2.537 57.703 55.300 -0.223 0.000 1.093 53 M CB -0.918 31.518 32.600 -0.274 0.000 1.285 53 M HN 0.538 nan 8.290 nan 0.000 0.420 54 T N -0.624 113.852 114.554 -0.130 0.000 2.597 54 T HA -0.223 4.127 4.350 0.000 0.000 0.267 54 T C 1.295 175.943 174.700 -0.087 0.000 1.053 54 T CA 1.458 63.499 62.100 -0.098 0.000 1.165 54 T CB -0.470 68.353 68.868 -0.076 0.000 0.863 54 T HN 0.194 nan 8.240 nan 0.000 0.427 55 R N 1.590 122.043 120.500 -0.078 0.000 4.874 55 R HA 0.352 4.692 4.340 0.000 0.000 0.173 55 R C 0.389 176.645 176.300 -0.073 0.000 2.034 55 R CA 0.506 56.567 56.100 -0.064 0.000 1.630 55 R CB -1.051 29.217 30.300 -0.053 0.000 1.372 55 R HN 0.418 nan 8.270 nan 0.000 0.843 56 A N -0.768 122.002 122.820 -0.083 0.000 1.544 56 A HA 0.004 4.324 4.320 0.000 0.000 0.206 56 A C 0.980 178.509 177.584 -0.092 0.000 1.895 56 A CA 0.190 52.173 52.037 -0.090 0.000 1.585 56 A CB -0.145 18.785 19.000 -0.116 0.000 1.485 56 A HN 0.126 nan 8.150 nan 0.000 0.342 57 V N 0.710 120.560 119.914 -0.108 0.000 2.913 57 V HA -0.130 3.990 4.120 0.000 0.000 0.260 57 V C 1.721 177.777 176.094 -0.064 0.000 1.098 57 V CA 2.491 64.735 62.300 -0.094 0.000 1.121 57 V CB -0.575 31.186 31.823 -0.103 0.000 0.714 57 V HN 0.679 nan 8.190 nan 0.000 0.487 58 K N -1.458 118.904 120.400 -0.062 0.000 8.623 58 K HA -0.302 4.018 4.320 0.000 0.000 0.494 58 K C 1.512 178.087 176.600 -0.042 0.000 0.366 58 K CA 2.549 58.807 56.287 -0.047 0.000 1.954 58 K CB -0.773 31.704 32.500 -0.038 0.000 0.699 58 K HN 0.485 nan 8.250 nan 0.000 0.968 59 R N -0.319 120.157 120.500 -0.039 0.000 4.282 59 R HA 0.038 4.378 4.340 0.000 0.000 0.093 59 R C -1.049 175.233 176.300 -0.029 0.000 0.657 59 R CA 0.342 56.421 56.100 -0.035 0.000 0.538 59 R CB 0.033 30.318 30.300 -0.025 0.000 0.704 59 R HN 0.295 nan 8.270 nan 0.000 0.349 60 Q N 1.747 121.538 119.800 -0.016 0.000 3.520 60 Q HA 0.214 4.554 4.340 0.000 0.000 0.395 60 Q C -0.071 175.934 176.000 0.008 0.000 1.035 60 Q CA 1.143 56.946 55.803 0.000 0.000 1.260 60 Q CB -0.314 28.430 28.738 0.010 0.000 1.061 60 Q HN 0.674 nan 8.270 nan 0.000 0.469 61 G N 1.359 110.168 108.800 0.016 0.000 2.453 61 G HA2 -0.007 3.953 3.960 0.000 0.000 0.665 61 G HA3 -0.007 3.953 3.960 0.000 0.000 0.665 61 G C -1.647 173.239 174.900 -0.024 0.000 1.411 61 G CA -0.689 44.434 45.100 0.039 0.000 0.889 61 G HN 0.657 nan 8.290 nan 0.000 0.651 62 K N 0.351 120.733 120.400 -0.029 0.000 2.182 62 K HA 0.766 5.086 4.320 0.000 0.000 0.262 62 K C -0.256 176.108 176.600 -0.392 0.000 0.957 62 K CA -0.868 55.240 56.287 -0.300 0.000 0.842 62 K CB 0.850 33.113 32.500 -0.395 0.000 1.099 62 K HN 0.421 nan 8.250 nan 0.000 0.438 63 I N 2.653 122.915 120.570 -0.513 0.000 2.648 63 I HA 0.494 4.664 4.170 0.000 0.000 0.304 63 I C -0.660 175.187 176.117 -0.450 0.000 1.009 63 I CA -0.508 60.654 61.300 -0.229 0.000 1.114 63 I CB 1.182 39.146 38.000 -0.060 0.000 1.293 63 I HN 0.479 nan 8.210 nan 0.000 0.449 64 W N 4.549 125.950 121.300 0.169 0.000 2.950 64 W HA 0.619 5.279 4.660 0.000 0.000 0.340 64 W C -0.954 175.651 176.519 0.143 0.000 1.139 64 W CA -0.484 56.904 57.345 0.071 0.000 1.188 64 W CB 1.940 31.389 29.460 -0.020 0.000 1.426 64 W HN 0.220 nan 8.180 nan 0.000 0.531 65 I N 2.673 123.382 120.570 0.231 0.000 2.796 65 I HA 0.196 4.366 4.170 0.000 0.000 0.279 65 I C 1.262 177.371 176.117 -0.014 0.000 1.289 65 I CA -0.521 60.800 61.300 0.035 0.000 1.021 65 I CB 0.961 39.016 38.000 0.092 0.000 1.414 65 I HN 0.328 nan 8.210 nan 0.000 0.562 66 R N 1.358 121.839 120.500 -0.031 0.000 2.293 66 R HA -0.045 4.295 4.340 0.000 0.000 0.219 66 R C 0.795 177.090 176.300 -0.008 0.000 1.091 66 R CA 0.790 56.880 56.100 -0.015 0.000 1.004 66 R CB -0.144 30.161 30.300 0.008 0.000 0.865 66 R HN 0.517 nan 8.270 nan 0.000 0.469 67 V N -2.027 117.849 119.914 -0.064 0.000 2.785 67 V HA 0.507 4.627 4.120 0.000 0.000 0.300 67 V C -0.389 175.789 176.094 0.141 0.000 1.062 67 V CA -0.715 61.578 62.300 -0.011 0.000 1.029 67 V CB 1.052 32.804 31.823 -0.119 0.000 1.024 67 V HN -0.078 nan 8.190 nan 0.000 0.477 68 F N 4.191 124.122 119.950 -0.032 0.000 2.628 68 F HA 0.664 5.191 4.527 0.000 0.000 0.309 68 F C -2.202 173.620 175.800 0.038 0.000 1.108 68 F CA -1.616 56.381 58.000 -0.005 0.000 0.971 68 F CB 2.548 41.542 39.000 -0.010 0.000 1.279 68 F HN 0.490 nan 8.300 nan 0.000 0.441 69 P HA -0.095 nan 4.420 nan 0.000 0.199 69 P C 0.293 177.670 177.300 0.128 0.000 1.146 69 P CA 2.409 65.443 63.100 -0.110 0.000 0.905 69 P CB 0.217 31.805 31.700 -0.187 0.000 0.737 70 D N -1.913 118.577 120.400 0.150 0.000 2.614 70 D HA -0.232 4.408 4.640 0.000 0.000 0.182 70 D C 0.176 176.813 176.300 0.562 0.000 1.067 70 D CA 1.964 56.173 54.000 0.349 0.000 1.053 70 D CB -1.921 39.105 40.800 0.377 0.000 1.117 70 D HN 0.354 nan 8.370 nan 0.000 0.438 71 K N 0.226 120.918 120.400 0.487 0.000 2.253 71 K HA 0.385 4.705 4.320 0.000 0.000 0.277 71 K C -1.989 174.654 176.600 0.071 0.000 1.053 71 K CA -2.053 54.409 56.287 0.292 0.000 0.892 71 K CB 1.518 34.116 32.500 0.165 0.000 1.102 71 K HN -0.165 nan 8.250 nan 0.000 0.469 72 P HA -0.185 nan 4.420 nan 0.000 0.205 72 P C -0.594 176.253 177.300 -0.754 0.000 1.164 72 P CA 0.756 63.177 63.100 -1.131 0.000 0.938 72 P CB 0.026 31.299 31.700 -0.711 0.000 0.777 73 I N -1.706 118.590 120.570 -0.457 0.000 7.571 73 I HA -0.143 4.027 4.170 0.000 0.000 0.126 73 I C 0.748 176.518 176.117 -0.579 0.000 1.842 73 I CA 0.360 61.408 61.300 -0.419 0.000 2.038 73 I CB -2.762 35.012 38.000 -0.376 0.000 3.675 73 I HN 0.208 nan 8.210 nan 0.000 0.169 74 T N 2.342 116.672 114.554 -0.372 0.000 2.889 74 T HA 0.692 5.042 4.350 0.000 0.000 0.340 74 T C 0.094 174.622 174.700 -0.286 0.000 1.145 74 T CA 0.177 62.086 62.100 -0.318 0.000 0.986 74 T CB 2.719 71.472 68.868 -0.191 0.000 1.461 74 T HN 0.756 nan 8.240 nan 0.000 0.541 75 E N -1.300 118.790 120.200 -0.183 0.000 2.419 75 E HA 0.285 4.635 4.350 0.000 0.000 0.285 75 E C -1.898 174.657 176.600 -0.076 0.000 1.079 75 E CA -0.742 55.587 56.400 -0.119 0.000 0.864 75 E CB 1.423 31.052 29.700 -0.117 0.000 1.216 75 E HN 0.638 nan 8.360 nan 0.000 0.428 76 K N 3.077 123.448 120.400 -0.047 0.000 2.182 76 K HA 0.473 4.793 4.320 0.000 0.000 0.262 76 K C -2.347 174.241 176.600 -0.021 0.000 0.957 76 K CA -1.861 54.406 56.287 -0.033 0.000 0.842 76 K CB 1.556 34.040 32.500 -0.027 0.000 1.099 76 K HN 0.314 nan 8.250 nan 0.000 0.438 77 P HA -0.136 nan 4.420 nan 0.000 0.273 77 P C 0.379 177.676 177.300 -0.005 0.000 1.248 77 P CA -0.162 62.933 63.100 -0.009 0.000 0.817 77 P CB 0.351 32.046 31.700 -0.008 0.000 0.995 78 L N -0.397 120.825 121.223 -0.001 0.000 1.861 78 L HA 0.075 4.415 4.340 0.000 0.000 0.236 78 L C 1.190 178.059 176.870 -0.001 0.000 1.072 78 L CA 0.839 55.679 54.840 0.000 0.000 1.324 78 L CB -1.929 40.132 42.059 0.002 0.000 1.126 78 L HN 0.210 nan 8.230 nan 0.000 0.635 79 A N 0.273 123.093 122.820 -0.001 0.000 2.993 79 A HA 0.444 4.764 4.320 0.000 0.000 0.281 79 A C -0.213 177.370 177.584 -0.003 0.000 1.847 79 A CA 0.244 52.280 52.037 -0.002 0.000 1.470 79 A CB -1.304 17.696 19.000 -0.001 0.000 1.028 79 A HN 0.381 nan 8.150 nan 0.000 0.604 80 V N 2.968 122.880 119.914 -0.004 0.000 2.709 80 V HA 0.545 4.665 4.120 0.000 0.000 0.308 80 V C 0.380 176.470 176.094 -0.007 0.000 1.062 80 V CA -1.051 61.246 62.300 -0.006 0.000 0.901 80 V CB 1.693 33.511 31.823 -0.007 0.000 1.003 80 V HN 0.958 nan 8.190 nan 0.000 0.425 81 R N 4.302 124.798 120.500 -0.007 0.000 2.971 81 R HA 0.200 4.540 4.340 0.000 0.000 0.278 81 R C 0.216 176.511 176.300 -0.009 0.000 1.022 81 R CA 0.329 56.425 56.100 -0.007 0.000 1.187 81 R CB 0.242 30.538 30.300 -0.007 0.000 1.126 81 R HN 0.723 nan 8.270 nan 0.000 0.510 82 M N 0.595 120.189 119.600 -0.010 0.000 2.444 82 M HA 0.223 4.703 4.480 0.000 0.000 0.319 82 M C 0.197 176.489 176.300 -0.013 0.000 1.183 82 M CA 0.030 55.323 55.300 -0.012 0.000 1.032 82 M CB 1.244 33.837 32.600 -0.012 0.000 1.569 82 M HN 0.834 nan 8.290 nan 0.000 0.468 83 G N 3.266 112.056 108.800 -0.016 0.000 2.193 83 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 83 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 83 G C 0.204 175.096 174.900 -0.013 0.000 0.628 83 G CA 0.258 45.348 45.100 -0.016 0.000 1.056 83 G HN 0.659 nan 8.290 nan 0.000 0.328 84 K N 0.788 121.180 120.400 -0.013 0.000 2.788 84 K HA 0.436 4.756 4.320 0.000 0.000 0.190 84 K C 0.589 177.183 176.600 -0.010 0.000 1.143 84 K CA 0.195 56.475 56.287 -0.011 0.000 1.099 84 K CB 0.855 33.350 32.500 -0.010 0.000 0.767 84 K HN 2.037 nan 8.250 nan 0.000 0.466 85 G N 2.033 110.826 108.800 -0.012 0.000 3.055 85 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 85 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 85 G C -0.858 174.032 174.900 -0.016 0.000 1.212 85 G CA -0.989 44.105 45.100 -0.011 0.000 0.822 85 G HN 0.131 nan 8.290 nan 0.000 0.610 86 K N 1.246 121.636 120.400 -0.016 0.000 2.504 86 K HA 0.396 4.716 4.320 0.000 0.000 0.278 86 K C 1.438 178.017 176.600 -0.034 0.000 1.025 86 K CA 0.739 57.011 56.287 -0.025 0.000 1.093 86 K CB 0.105 32.594 32.500 -0.017 0.000 0.873 86 K HN 1.327 nan 8.250 nan 0.000 0.483 87 G N 3.650 112.423 108.800 -0.046 0.000 2.771 87 G HA2 -0.119 3.841 3.960 0.000 0.000 0.242 87 G HA3 -0.119 3.841 3.960 0.000 0.000 0.242 87 G C -0.506 174.353 174.900 -0.069 0.000 1.233 87 G CA -0.587 44.480 45.100 -0.054 0.000 0.858 87 G HN 0.906 nan 8.290 nan 0.000 0.591 88 N N -1.186 117.473 118.700 -0.068 0.000 2.483 88 N HA 0.300 5.040 4.740 0.000 0.000 0.269 88 N C -0.113 175.317 175.510 -0.133 0.000 1.209 88 N CA -0.805 52.199 53.050 -0.076 0.000 0.969 88 N CB 0.878 39.337 38.487 -0.047 0.000 1.173 88 N HN 0.284 nan 8.380 nan 0.000 0.475 89 V N 0.331 120.151 119.914 -0.158 0.000 2.599 89 V HA 0.011 4.131 4.120 0.000 0.000 0.300 89 V C 1.134 177.083 176.094 -0.242 0.000 1.034 89 V CA 0.206 62.339 62.300 -0.279 0.000 1.115 89 V CB 0.384 32.019 31.823 -0.313 0.000 0.934 89 V HN 0.775 nan 8.190 nan 0.000 0.485 90 E N 2.886 122.870 120.200 -0.360 0.000 2.182 90 E HA 0.201 4.551 4.350 0.000 0.000 0.195 90 E C 0.334 176.859 176.600 -0.126 0.000 0.933 90 E CA 0.681 56.947 56.400 -0.224 0.000 0.940 90 E CB 0.266 29.823 29.700 -0.238 0.000 0.945 90 E HN 0.800 nan 8.360 nan 0.000 0.477 91 Y N -3.517 116.693 120.300 -0.149 0.000 3.123 91 Y HA 0.708 5.258 4.550 0.000 0.000 0.305 91 Y C -1.163 174.578 175.900 -0.266 0.000 1.560 91 Y CA -1.601 56.463 58.100 -0.060 0.000 1.048 91 Y CB 0.663 39.126 38.460 0.005 0.000 1.380 91 Y HN -0.178 nan 8.280 nan 0.000 0.618 92 W N 0.836 122.369 121.300 0.388 0.000 2.934 92 W HA 0.613 5.273 4.660 0.000 0.000 0.333 92 W C -1.333 175.301 176.519 0.192 0.000 1.035 92 W CA -0.684 56.779 57.345 0.196 0.000 1.256 92 W CB 1.837 31.321 29.460 0.041 0.000 1.306 92 W HN 0.474 nan 8.180 nan 0.000 0.430 93 V N 2.847 122.982 119.914 0.368 0.000 3.109 93 V HA 0.873 4.993 4.120 0.000 0.000 0.317 93 V C -0.378 175.809 176.094 0.155 0.000 1.074 93 V CA -0.864 61.567 62.300 0.217 0.000 1.033 93 V CB 1.818 33.770 31.823 0.216 0.000 1.111 93 V HN 0.532 nan 8.190 nan 0.000 0.458 94 A N 4.436 127.309 122.820 0.089 0.000 2.409 94 A HA 0.630 4.950 4.320 0.000 0.000 0.300 94 A C -1.002 176.621 177.584 0.065 0.000 1.273 94 A CA -0.538 51.542 52.037 0.072 0.000 0.774 94 A CB 0.478 19.493 19.000 0.026 0.000 1.144 94 A HN 0.665 nan 8.150 nan 0.000 0.472 95 L N 3.531 124.801 121.223 0.078 0.000 2.562 95 L HA 0.249 4.589 4.340 0.000 0.000 0.271 95 L C 0.288 177.186 176.870 0.048 0.000 1.167 95 L CA 0.895 55.772 54.840 0.062 0.000 0.917 95 L CB -0.420 41.678 42.059 0.066 0.000 1.187 95 L HN 0.643 nan 8.230 nan 0.000 0.482 96 I N 1.998 122.589 120.570 0.035 0.000 3.002 96 I HA 0.769 4.939 4.170 0.000 0.000 0.310 96 I C -0.883 175.247 176.117 0.020 0.000 1.087 96 I CA -0.703 60.611 61.300 0.023 0.000 1.017 96 I CB 2.146 40.154 38.000 0.013 0.000 1.226 96 I HN 0.608 nan 8.210 nan 0.000 0.443 97 Q N 1.920 121.728 119.800 0.015 0.000 2.565 97 Q HA 0.593 4.933 4.340 0.000 0.000 0.294 97 Q C -3.112 172.893 176.000 0.008 0.000 1.005 97 Q CA -2.178 53.633 55.803 0.013 0.000 0.771 97 Q CB 1.016 29.762 28.738 0.014 0.000 1.486 97 Q HN 0.385 nan 8.270 nan 0.000 0.422 98 P HA 0.062 nan 4.420 nan 0.000 0.259 98 P C 0.440 177.741 177.300 0.001 0.000 1.163 98 P CA 2.580 65.683 63.100 0.006 0.000 0.760 98 P CB -0.126 31.578 31.700 0.007 0.000 0.762 99 G N 1.250 110.048 108.800 -0.004 0.000 2.130 99 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 99 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 99 G C 0.056 174.946 174.900 -0.016 0.000 0.999 99 G CA -0.467 44.627 45.100 -0.010 0.000 0.686 99 G HN 0.465 nan 8.290 nan 0.000 0.515 100 K N 0.592 120.982 120.400 -0.017 0.000 2.172 100 K HA 0.536 4.856 4.320 0.000 0.000 0.276 100 K C 0.319 176.893 176.600 -0.043 0.000 1.013 100 K CA -0.705 55.568 56.287 -0.024 0.000 0.913 100 K CB 1.668 34.157 32.500 -0.018 0.000 1.055 100 K HN 0.426 nan 8.250 nan 0.000 0.461 101 V N 7.461 127.346 119.914 -0.048 0.000 2.276 101 V HA 0.009 4.129 4.120 0.000 0.000 0.249 101 V C 1.367 177.400 176.094 -0.101 0.000 1.160 101 V CA -0.206 62.054 62.300 -0.067 0.000 1.042 101 V CB -0.436 31.362 31.823 -0.041 0.000 1.224 101 V HN 0.623 nan 8.190 nan 0.000 0.496 102 L N 5.905 127.050 121.223 -0.130 0.000 1.943 102 L HA -0.029 4.311 4.340 0.000 0.000 0.215 102 L C 0.723 177.284 176.870 -0.516 0.000 1.074 102 L CA 2.146 56.813 54.840 -0.287 0.000 0.759 102 L CB -1.024 40.981 42.059 -0.089 0.000 0.888 102 L HN 0.589 nan 8.230 nan 0.000 0.433 103 Y N -2.019 118.278 120.300 -0.005 0.000 2.790 103 Y HA 0.553 5.103 4.550 0.000 0.000 0.323 103 Y C -0.208 175.760 175.900 0.114 0.000 1.230 103 Y CA -1.131 57.043 58.100 0.123 0.000 1.121 103 Y CB 1.226 39.859 38.460 0.288 0.000 1.328 103 Y HN -0.046 nan 8.280 nan 0.000 0.514 104 E N 0.958 121.494 120.200 0.559 0.000 2.311 104 E HA 0.445 4.795 4.350 0.000 0.000 0.281 104 E C -1.534 175.562 176.600 0.827 0.000 0.905 104 E CA -0.434 56.296 56.400 0.550 0.000 0.778 104 E CB 1.925 31.869 29.700 0.407 0.000 1.240 104 E HN 0.484 nan 8.360 nan 0.000 0.410 105 M N 1.885 121.970 119.600 0.808 0.000 2.724 105 M HA 0.365 4.845 4.480 0.000 0.000 0.310 105 M C -0.372 176.361 176.300 0.722 0.000 1.217 105 M CA -0.090 55.663 55.300 0.755 0.000 0.894 105 M CB 1.770 34.758 32.600 0.647 0.000 1.719 105 M HN 0.686 nan 8.290 nan 0.000 0.479 106 D N -0.300 120.467 120.400 0.613 0.000 2.061 106 D HA 0.089 4.729 4.640 0.000 0.000 0.314 106 D C 0.949 177.483 176.300 0.391 0.000 1.237 106 D CA 0.294 54.539 54.000 0.408 0.000 1.206 106 D CB 0.002 41.016 40.800 0.356 0.000 1.911 106 D HN 0.732 nan 8.370 nan 0.000 0.481 107 G N 1.300 110.283 108.800 0.305 0.000 3.356 107 G HA2 0.419 4.379 3.960 0.000 0.000 0.239 107 G HA3 0.419 4.379 3.960 0.000 0.000 0.239 107 G C -0.284 174.725 174.900 0.181 0.000 1.252 107 G CA 0.363 45.586 45.100 0.205 0.000 1.611 107 G HN 0.210 nan 8.290 nan 0.000 0.580 108 V N -0.534 119.537 119.914 0.260 0.000 3.098 108 V HA 0.379 4.499 4.120 0.000 0.000 0.294 108 V C -2.407 173.792 176.094 0.176 0.000 1.351 108 V CA -1.620 60.773 62.300 0.156 0.000 0.999 108 V CB 3.050 34.911 31.823 0.062 0.000 1.104 108 V HN 0.101 nan 8.190 nan 0.000 0.438 109 P HA 0.056 nan 4.420 nan 0.000 0.266 109 P C 0.678 177.897 177.300 -0.135 0.000 1.193 109 P CA 0.231 63.358 63.100 0.044 0.000 0.770 109 P CB 0.401 32.100 31.700 -0.001 0.000 0.836 110 E N 1.917 122.081 120.200 -0.060 0.000 2.268 110 E HA -0.243 4.107 4.350 0.000 0.000 0.195 110 E C 0.952 177.359 176.600 -0.322 0.000 0.995 110 E CA 1.353 57.571 56.400 -0.304 0.000 0.836 110 E CB -0.226 29.583 29.700 0.182 0.000 0.763 110 E HN 0.367 nan 8.360 nan 0.000 0.491 111 E N 0.465 120.553 120.200 -0.186 0.000 2.216 111 E HA 0.009 4.359 4.350 0.000 0.000 0.192 111 E C 1.761 178.252 176.600 -0.183 0.000 0.988 111 E CA 0.157 56.454 56.400 -0.171 0.000 0.834 111 E CB 0.015 29.657 29.700 -0.097 0.000 0.772 111 E HN 0.213 nan 8.360 nan 0.000 0.479 112 L N -0.107 121.003 121.223 -0.189 0.000 2.062 112 L HA 0.078 4.418 4.340 0.000 0.000 0.202 112 L C 2.077 178.815 176.870 -0.219 0.000 1.079 112 L CA 1.831 56.569 54.840 -0.170 0.000 0.755 112 L CB -1.311 40.669 42.059 -0.132 0.000 0.913 112 L HN 0.188 nan 8.230 nan 0.000 0.445 113 A N 0.435 123.068 122.820 -0.312 0.000 1.940 113 A HA -0.329 3.991 4.320 0.000 0.000 0.221 113 A C 2.412 180.027 177.584 0.051 0.000 1.190 113 A CA 2.349 54.222 52.037 -0.273 0.000 0.647 113 A CB -0.764 17.940 19.000 -0.494 0.000 0.821 113 A HN 0.553 nan 8.150 nan 0.000 0.457 114 R N -0.433 119.991 120.500 -0.125 0.000 2.113 114 R HA -0.148 4.192 4.340 0.000 0.000 0.231 114 R C 1.016 177.290 176.300 -0.044 0.000 1.129 114 R CA 1.694 57.624 56.100 -0.282 0.000 0.915 114 R CB -0.228 29.740 30.300 -0.553 0.000 0.837 114 R HN 0.347 nan 8.270 nan 0.000 0.430 115 E N -0.347 119.790 120.200 -0.107 0.000 2.515 115 E HA 0.088 4.438 4.350 0.000 0.000 0.315 115 E C -0.723 175.826 176.600 -0.086 0.000 1.523 115 E CA 0.352 56.712 56.400 -0.068 0.000 1.704 115 E CB 0.695 30.349 29.700 -0.078 0.000 1.395 115 E HN 0.507 nan 8.360 nan 0.000 0.490 116 A N 0.747 123.513 122.820 -0.090 0.000 1.806 116 A HA 0.101 4.421 4.320 0.000 0.000 0.193 116 A C 0.974 178.432 177.584 -0.211 0.000 1.883 116 A CA -0.212 51.696 52.037 -0.214 0.000 1.434 116 A CB -0.200 18.575 19.000 -0.375 0.000 1.505 116 A HN 0.234 nan 8.150 nan 0.000 0.364 117 F N 1.281 121.273 119.950 0.071 0.000 2.569 117 F HA 0.194 4.721 4.527 0.000 0.000 0.295 117 F C 2.004 177.845 175.800 0.067 0.000 1.115 117 F CA 1.280 59.325 58.000 0.075 0.000 1.450 117 F CB 0.158 39.265 39.000 0.179 0.000 1.107 117 F HN 0.291 nan 8.300 nan 0.000 0.563 118 K N 0.754 121.286 120.400 0.220 0.000 2.148 118 K HA -0.069 4.251 4.320 0.000 0.000 0.204 118 K C 1.623 178.266 176.600 0.073 0.000 1.050 118 K CA 1.245 57.611 56.287 0.131 0.000 0.942 118 K CB -0.206 32.340 32.500 0.076 0.000 0.724 118 K HN 0.294 nan 8.250 nan 0.000 0.446 119 L N 0.043 121.288 121.223 0.036 0.000 2.509 119 L HA 0.114 4.454 4.340 0.000 0.000 0.222 119 L C 2.171 179.042 176.870 0.002 0.000 1.123 119 L CA 0.347 55.189 54.840 0.002 0.000 0.856 119 L CB -0.081 41.958 42.059 -0.034 0.000 0.985 119 L HN 0.297 nan 8.230 nan 0.000 0.456 120 A N 0.205 123.044 122.820 0.032 0.000 1.859 120 A HA 0.075 4.395 4.320 0.000 0.000 0.212 120 A C 2.438 180.058 177.584 0.060 0.000 1.238 120 A CA 0.948 52.997 52.037 0.021 0.000 0.613 120 A CB -0.681 18.350 19.000 0.053 0.000 0.904 120 A HN 0.258 nan 8.150 nan 0.000 0.457 121 A N 0.089 122.976 122.820 0.111 0.000 2.139 121 A HA 0.103 4.423 4.320 0.000 0.000 0.221 121 A C 2.296 179.920 177.584 0.067 0.000 1.159 121 A CA 1.984 54.082 52.037 0.102 0.000 0.662 121 A CB -0.945 18.123 19.000 0.113 0.000 0.796 121 A HN 1.097 nan 8.150 nan 0.000 0.463 122 A N 0.524 123.375 122.820 0.051 0.000 1.873 122 A HA -0.162 4.158 4.320 0.000 0.000 0.218 122 A C 1.347 178.948 177.584 0.028 0.000 1.193 122 A CA 1.631 53.687 52.037 0.032 0.000 0.629 122 A CB -0.314 18.697 19.000 0.019 0.000 0.826 122 A HN 0.468 nan 8.150 nan 0.000 0.447 123 K N 0.259 120.675 120.400 0.027 0.000 2.229 123 K HA 0.640 4.960 4.320 0.000 0.000 0.247 123 K C -1.266 175.358 176.600 0.040 0.000 1.117 123 K CA 0.252 56.553 56.287 0.024 0.000 1.036 123 K CB 0.168 32.676 32.500 0.014 0.000 1.654 123 K HN 0.400 nan 8.250 nan 0.000 0.405 124 L N 2.012 123.260 121.223 0.041 0.000 2.611 124 L HA 0.191 4.531 4.340 0.000 0.000 0.260 124 L C -2.031 174.861 176.870 0.037 0.000 0.924 124 L CA -1.499 53.372 54.840 0.052 0.000 0.901 124 L CB 2.796 44.904 42.059 0.081 0.000 1.369 124 L HN 0.092 nan 8.230 nan 0.000 0.415 125 P HA 0.053 nan 4.420 nan 0.000 0.217 125 P C -0.021 177.295 177.300 0.026 0.000 1.151 125 P CA 0.806 63.918 63.100 0.020 0.000 0.828 125 P CB 0.287 31.994 31.700 0.011 0.000 0.788 126 I N -0.053 120.537 120.570 0.034 0.000 2.472 126 I HA 0.090 4.260 4.170 0.000 0.000 0.290 126 I C 0.522 176.664 176.117 0.041 0.000 1.016 126 I CA -0.671 60.649 61.300 0.034 0.000 1.348 126 I CB 0.655 38.675 38.000 0.034 0.000 1.417 126 I HN -0.226 nan 8.210 nan 0.000 0.521 127 K N 4.294 124.716 120.400 0.036 0.000 2.262 127 K HA 0.340 4.660 4.320 0.000 0.000 0.288 127 K C -0.071 176.554 176.600 0.043 0.000 1.090 127 K CA -0.522 55.789 56.287 0.040 0.000 0.918 127 K CB -0.370 32.150 32.500 0.033 0.000 1.139 127 K HN 0.729 nan 8.250 nan 0.000 0.462 128 T N -0.459 114.128 114.554 0.054 0.000 2.902 128 T HA 0.306 4.656 4.350 0.000 0.000 0.280 128 T C 0.243 174.979 174.700 0.060 0.000 0.992 128 T CA -0.672 61.458 62.100 0.050 0.000 1.015 128 T CB 1.796 70.701 68.868 0.062 0.000 1.044 128 T HN 0.407 nan 8.240 nan 0.000 0.520 129 T N -0.075 114.507 114.554 0.047 0.000 2.888 129 T HA 0.608 4.958 4.350 0.000 0.000 0.288 129 T C -1.643 173.110 174.700 0.088 0.000 1.063 129 T CA -0.845 61.306 62.100 0.084 0.000 1.010 129 T CB 1.078 69.989 68.868 0.071 0.000 1.214 129 T HN 0.563 nan 8.240 nan 0.000 0.533 130 F N 1.796 121.756 119.950 0.015 0.000 2.425 130 F HA 0.727 5.254 4.527 0.000 0.000 0.331 130 F C -0.622 175.197 175.800 0.033 0.000 1.085 130 F CA -0.049 57.964 58.000 0.021 0.000 1.028 130 F CB 1.112 40.158 39.000 0.077 0.000 1.177 130 F HN 0.329 nan 8.300 nan 0.000 0.487 131 V N 1.667 121.422 119.914 -0.266 0.000 3.181 131 V HA 0.603 4.723 4.120 0.000 0.000 0.308 131 V C -0.449 175.640 176.094 -0.008 0.000 1.214 131 V CA -0.741 61.537 62.300 -0.036 0.000 1.053 131 V CB 2.006 33.766 31.823 -0.105 0.000 1.069 131 V HN 0.881 nan 8.190 nan 0.000 0.441 132 T N -2.219 112.384 114.554 0.082 0.000 2.926 132 T HA 0.481 4.832 4.350 0.000 0.000 0.289 132 T C 0.666 175.339 174.700 -0.045 0.000 1.054 132 T CA -0.321 61.828 62.100 0.081 0.000 1.015 132 T CB 2.225 71.184 68.868 0.151 0.000 1.167 132 T HN 0.701 nan 8.240 nan 0.000 0.526 133 K N 0.723 121.056 120.400 -0.112 0.000 1.991 133 K HA -0.040 4.280 4.320 0.000 0.000 0.212 133 K C -0.198 176.350 176.600 -0.088 0.000 1.049 133 K CA 1.730 57.938 56.287 -0.133 0.000 0.932 133 K CB -0.917 31.482 32.500 -0.168 0.000 0.717 133 K HN 0.914 nan 8.250 nan 0.000 0.441 134 T N -0.477 114.042 114.554 -0.059 0.000 0.542 134 T HA -0.118 4.232 4.350 0.000 0.000 0.774 134 T C 0.748 175.416 174.700 -0.054 0.000 0.992 134 T CA 0.222 62.298 62.100 -0.040 0.000 4.076 134 T CB -0.408 68.444 68.868 -0.027 0.000 2.303 134 T HN 0.081 nan 8.240 nan 0.000 0.398 135 V N 2.521 122.409 119.914 -0.043 0.000 2.380 135 V HA -0.190 3.930 4.120 0.000 0.000 0.251 135 V C 1.206 177.268 176.094 -0.053 0.000 1.063 135 V CA 2.311 64.582 62.300 -0.047 0.000 1.055 135 V CB -0.591 31.212 31.823 -0.034 0.000 0.657 135 V HN 0.773 nan 8.190 nan 0.000 0.455 136 M N 0.000 119.573 119.600 -0.045 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 136 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411