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 2gya_1_K DATA FIRST_RESID 3 DATA SEQUENCE QPKRTKFRKM HKGRNRGLAQ GTDVSFGSFG LKAVGRGRLT ARQIEAARRA DATA SEQUENCE MTRAVKRQGK IWIRVFPDKP ITEKPLAVRM GKGKGNVEYW VALIQPGKVL DATA SEQUENCE YEMDGVPEEL AREAFKLAAA KLPIKTTFVT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 3 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 3 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 4 P HA -0.036 nan 4.420 nan 0.000 0.262 4 P C -0.838 176.445 177.300 -0.028 0.000 1.182 4 P CA -0.051 63.038 63.100 -0.019 0.000 0.761 4 P CB 0.544 32.233 31.700 -0.018 0.000 0.795 5 K N 3.776 124.154 120.400 -0.037 0.000 2.315 5 K HA 0.075 4.395 4.320 0.000 0.000 0.281 5 K C 0.506 177.066 176.600 -0.067 0.000 1.086 5 K CA 0.456 56.711 56.287 -0.053 0.000 1.042 5 K CB -0.107 32.361 32.500 -0.054 0.000 0.949 5 K HN 0.311 nan 8.250 nan 0.000 0.450 6 R N 1.167 121.619 120.500 -0.080 0.000 2.500 6 R HA 0.329 4.670 4.340 0.000 0.000 0.275 6 R C 0.827 177.037 176.300 -0.150 0.000 1.051 6 R CA -0.354 55.691 56.100 -0.091 0.000 1.088 6 R CB 1.433 31.691 30.300 -0.071 0.000 1.063 6 R HN 0.686 nan 8.270 nan 0.000 0.511 7 T N -0.389 114.086 114.554 -0.132 0.000 3.095 7 T HA 0.225 4.575 4.350 0.000 0.000 0.131 7 T C -0.334 174.288 174.700 -0.129 0.000 0.848 7 T CA -0.148 61.851 62.100 -0.168 0.000 0.773 7 T CB 0.357 69.166 68.868 -0.098 0.000 1.791 7 T HN 0.196 nan 8.240 nan 0.000 0.311 8 K N 0.050 120.465 120.400 0.025 0.000 2.583 8 K HA 0.559 4.879 4.320 0.000 0.000 0.263 8 K C -0.430 176.361 176.600 0.318 0.000 1.038 8 K CA -0.779 55.577 56.287 0.115 0.000 1.031 8 K CB -0.348 32.229 32.500 0.128 0.000 1.399 8 K HN 0.563 nan 8.250 nan 0.000 0.531 9 F N -0.230 119.698 119.950 -0.036 0.000 3.071 9 F HA -0.286 4.241 4.527 0.000 0.000 0.295 9 F C 0.397 176.194 175.800 -0.005 0.000 0.919 9 F CA 0.592 58.583 58.000 -0.015 0.000 1.050 9 F CB -1.257 37.733 39.000 -0.016 0.000 1.040 9 F HN 0.324 nan 8.300 nan 0.000 0.692 10 R N -0.812 119.744 120.500 0.094 0.000 2.947 10 R HA 0.557 4.897 4.340 0.000 0.000 0.253 10 R C -0.127 176.215 176.300 0.070 0.000 1.208 10 R CA -1.388 54.764 56.100 0.086 0.000 1.012 10 R CB 1.520 31.854 30.300 0.057 0.000 1.267 10 R HN 0.092 nan 8.270 nan 0.000 0.473 11 K N 1.959 122.434 120.400 0.125 0.000 2.168 11 K HA 0.205 4.525 4.320 0.000 0.000 0.258 11 K C -0.220 176.469 176.600 0.149 0.000 1.010 11 K CA -0.261 56.124 56.287 0.164 0.000 0.929 11 K CB 0.665 33.320 32.500 0.257 0.000 0.998 11 K HN 0.539 nan 8.250 nan 0.000 0.479 12 M N 2.573 122.276 119.600 0.172 0.000 2.162 12 M HA 0.193 4.673 4.480 0.000 0.000 0.356 12 M C -0.480 176.006 176.300 0.310 0.000 1.303 12 M CA 0.105 55.506 55.300 0.167 0.000 1.116 12 M CB 0.825 33.491 32.600 0.110 0.000 1.632 12 M HN 0.609 nan 8.290 nan 0.000 0.469 13 H N 1.069 120.203 119.070 0.107 0.000 3.979 13 H HA 0.459 5.015 4.556 0.001 0.000 0.141 13 H C -0.288 174.969 175.328 -0.118 0.000 1.545 13 H CA -0.908 55.152 56.048 0.019 0.000 1.404 13 H CB 0.472 30.264 29.762 0.050 0.000 0.943 13 H HN 0.561 nan 8.280 nan 0.000 0.596 14 K N 0.314 120.621 120.400 -0.154 0.000 2.399 14 K HA 0.338 4.658 4.320 0.000 0.000 0.247 14 K C -0.151 176.027 176.600 -0.705 0.000 1.036 14 K CA -0.175 55.784 56.287 -0.547 0.000 0.977 14 K CB 0.914 32.903 32.500 -0.852 0.000 1.272 14 K HN 0.584 nan 8.250 nan 0.000 0.501 15 G N -0.078 108.337 108.800 -0.643 0.000 2.509 15 G HA2 0.411 4.371 3.960 0.000 0.000 0.328 15 G HA3 0.411 4.371 3.960 0.000 0.000 0.328 15 G C -1.062 173.596 174.900 -0.404 0.000 1.194 15 G CA -0.825 44.052 45.100 -0.371 0.000 0.967 15 G HN 0.493 nan 8.290 nan 0.000 0.488 16 R N 0.944 121.416 120.500 -0.046 0.000 2.370 16 R HA 0.062 4.403 4.340 0.000 0.000 0.309 16 R C 0.629 176.939 176.300 0.017 0.000 1.059 16 R CA -0.372 55.790 56.100 0.103 0.000 0.981 16 R CB 0.553 30.974 30.300 0.201 0.000 0.972 16 R HN 0.475 nan 8.270 nan 0.000 0.437 17 N N 1.814 120.524 118.700 0.018 0.000 2.459 17 N HA -0.076 4.664 4.740 0.000 0.000 0.181 17 N C 0.536 176.063 175.510 0.028 0.000 1.046 17 N CA 0.870 53.918 53.050 -0.003 0.000 0.904 17 N CB 0.248 38.737 38.487 0.004 0.000 0.964 17 N HN 0.338 nan 8.380 nan 0.000 0.444 18 R N -0.446 120.094 120.500 0.067 0.000 2.541 18 R HA 0.463 4.803 4.340 0.000 0.000 0.254 18 R C 0.892 177.231 176.300 0.065 0.000 1.130 18 R CA 0.218 56.351 56.100 0.055 0.000 1.152 18 R CB 1.103 31.439 30.300 0.060 0.000 1.222 18 R HN 0.238 nan 8.270 nan 0.000 0.579 19 G N -0.269 108.561 108.800 0.051 0.000 4.432 19 G HA2 -0.103 3.857 3.960 0.000 0.000 0.158 19 G HA3 -0.103 3.857 3.960 0.000 0.000 0.158 19 G C -1.015 173.916 174.900 0.052 0.000 1.637 19 G CA -0.632 44.515 45.100 0.078 0.000 0.900 19 G HN 0.328 nan 8.290 nan 0.000 0.292 20 L N 3.119 124.342 121.223 0.002 0.000 2.742 20 L HA 0.455 4.795 4.340 0.000 0.000 0.275 20 L C 1.999 178.813 176.870 -0.093 0.000 1.141 20 L CA 0.852 55.666 54.840 -0.042 0.000 0.987 20 L CB 0.515 42.536 42.059 -0.063 0.000 1.319 20 L HN 0.479 nan 8.230 nan 0.000 0.478 21 A N 2.381 125.135 122.820 -0.109 0.000 2.015 21 A HA -0.048 4.272 4.320 0.000 0.000 0.219 21 A C 0.953 178.174 177.584 -0.606 0.000 1.163 21 A CA 0.323 52.221 52.037 -0.231 0.000 0.646 21 A CB -0.141 18.793 19.000 -0.111 0.000 0.806 21 A HN 0.762 nan 8.150 nan 0.000 0.448 22 Q N -3.264 116.226 119.800 -0.517 0.000 1.770 22 Q HA -0.066 4.274 4.340 0.000 0.000 0.062 22 Q C 0.366 175.815 176.000 -0.918 0.000 1.307 22 Q CA 1.753 57.244 55.803 -0.521 0.000 0.199 22 Q CB -1.567 26.960 28.738 -0.351 0.000 4.790 22 Q HN 2.193 nan 8.270 nan 0.000 0.301 23 G N -0.429 108.104 108.800 -0.445 0.000 2.787 23 G HA2 -0.058 3.902 3.960 0.000 0.000 0.685 23 G HA3 -0.058 3.902 3.960 0.000 0.000 0.685 23 G C -0.170 174.877 174.900 0.245 0.000 1.437 23 G CA 0.289 45.297 45.100 -0.153 0.000 0.872 23 G HN 1.607 nan 8.290 nan 0.000 0.566 24 T N -1.358 113.475 114.554 0.465 0.000 2.780 24 T HA 0.525 4.875 4.350 0.000 0.000 0.294 24 T C 0.219 175.254 174.700 0.559 0.000 0.949 24 T CA 0.072 62.428 62.100 0.427 0.000 1.074 24 T CB 1.973 70.988 68.868 0.246 0.000 0.910 24 T HN 0.583 nan 8.240 nan 0.000 0.501 25 D N 3.145 123.838 120.400 0.487 0.000 3.168 25 D HA 0.214 4.855 4.640 0.000 0.000 0.255 25 D C 0.690 177.039 176.300 0.081 0.000 1.314 25 D CA -0.195 53.905 54.000 0.166 0.000 0.900 25 D CB 0.130 41.019 40.800 0.148 0.000 1.072 25 D HN 0.452 nan 8.370 nan 0.000 0.487 26 V N -0.348 119.626 119.914 0.100 0.000 3.455 26 V HA 0.144 4.264 4.120 0.000 0.000 0.250 26 V C 0.616 176.747 176.094 0.062 0.000 1.230 26 V CA 0.310 62.654 62.300 0.073 0.000 1.105 26 V CB 0.787 32.661 31.823 0.086 0.000 0.850 26 V HN 0.132 nan 8.190 nan 0.000 0.461 27 S N 0.481 116.226 115.700 0.075 0.000 2.561 27 S HA 0.624 5.094 4.470 0.000 0.000 0.303 27 S C -1.185 173.471 174.600 0.093 0.000 1.110 27 S CA -0.239 58.011 58.200 0.084 0.000 1.034 27 S CB 1.877 65.130 63.200 0.088 0.000 1.010 27 S HN 0.221 nan 8.310 nan 0.000 0.482 28 F N 2.857 122.758 119.950 -0.081 0.000 2.410 28 F HA 0.708 5.235 4.527 0.000 0.000 0.349 28 F C 0.632 176.383 175.800 -0.081 0.000 1.117 28 F CA -0.250 57.678 58.000 -0.119 0.000 1.104 28 F CB 0.636 39.559 39.000 -0.129 0.000 1.122 28 F HN 0.651 nan 8.300 nan 0.000 0.483 29 G N 1.631 110.083 108.800 -0.580 0.000 3.075 29 G HA2 0.521 4.481 3.960 0.000 0.000 0.253 29 G HA3 0.521 4.481 3.960 0.000 0.000 0.253 29 G C -1.342 173.127 174.900 -0.718 0.000 1.353 29 G CA -0.876 43.926 45.100 -0.496 0.000 1.051 29 G HN 0.511 nan 8.290 nan 0.000 0.553 30 S N -0.044 115.220 115.700 -0.726 0.000 2.512 30 S HA 0.399 4.870 4.470 0.000 0.000 0.161 30 S C -0.947 173.313 174.600 -0.568 0.000 1.383 30 S CA -0.526 57.342 58.200 -0.554 0.000 1.248 30 S CB -0.169 62.791 63.200 -0.400 0.000 1.488 30 S HN 0.345 nan 8.310 nan 0.000 0.382 31 F N 1.427 121.307 119.950 -0.117 0.000 2.725 31 F HA 0.921 5.448 4.527 0.000 0.000 0.215 31 F C 1.427 177.164 175.800 -0.105 0.000 1.181 31 F CA 0.130 58.079 58.000 -0.085 0.000 0.982 31 F CB -0.179 38.811 39.000 -0.017 0.000 2.121 31 F HN 0.459 nan 8.300 nan 0.000 0.589 32 G N -0.584 108.297 108.800 0.135 0.000 2.368 32 G HA2 0.337 4.298 3.960 0.000 0.000 0.302 32 G HA3 0.337 4.298 3.960 0.000 0.000 0.302 32 G C -2.363 172.430 174.900 -0.179 0.000 1.329 32 G CA -0.836 44.245 45.100 -0.031 0.000 0.935 32 G HN 0.737 nan 8.290 nan 0.000 0.590 33 L N 0.600 121.716 121.223 -0.178 0.000 2.549 33 L HA 0.542 4.882 4.340 0.000 0.000 0.260 33 L C 0.030 176.844 176.870 -0.093 0.000 1.109 33 L CA -0.705 54.019 54.840 -0.193 0.000 0.900 33 L CB 0.921 42.773 42.059 -0.344 0.000 1.119 33 L HN 0.718 nan 8.230 nan 0.000 0.471 34 K N 2.698 123.052 120.400 -0.077 0.000 2.126 34 K HA 0.733 5.054 4.320 0.000 0.000 0.257 34 K C -0.511 176.077 176.600 -0.020 0.000 1.007 34 K CA -0.054 56.203 56.287 -0.050 0.000 0.928 34 K CB 1.421 33.890 32.500 -0.052 0.000 1.013 34 K HN 0.579 nan 8.250 nan 0.000 0.473 35 A N 2.954 125.764 122.820 -0.016 0.000 2.319 35 A HA 0.349 4.669 4.320 0.000 0.000 0.310 35 A C -1.011 176.573 177.584 -0.001 0.000 1.152 35 A CA -0.785 51.253 52.037 0.001 0.000 0.783 35 A CB 1.310 20.313 19.000 0.005 0.000 1.184 35 A HN 0.459 nan 8.150 nan 0.000 0.474 36 V N 2.617 122.534 119.914 0.005 0.000 2.326 36 V HA 0.575 4.696 4.120 0.000 0.000 0.249 36 V C 0.838 176.935 176.094 0.006 0.000 1.114 36 V CA 1.071 63.373 62.300 0.003 0.000 1.028 36 V CB -0.564 31.262 31.823 0.006 0.000 1.170 36 V HN 1.641 nan 8.190 nan 0.000 0.494 37 G N 4.083 112.885 108.800 0.003 0.000 2.351 37 G HA2 0.092 4.052 3.960 0.000 0.000 0.472 37 G HA3 0.092 4.052 3.960 0.000 0.000 0.472 37 G C -0.909 173.993 174.900 0.004 0.000 1.570 37 G CA -1.083 44.020 45.100 0.005 0.000 0.921 37 G HN 0.690 nan 8.290 nan 0.000 0.674 38 R N 0.554 121.056 120.500 0.003 0.000 2.390 38 R HA 0.681 5.021 4.340 0.000 0.000 0.291 38 R C 0.490 176.794 176.300 0.007 0.000 1.070 38 R CA 0.498 56.600 56.100 0.003 0.000 1.014 38 R CB 0.990 31.291 30.300 0.001 0.000 1.007 38 R HN 1.507 nan 8.270 nan 0.000 0.466 39 G N 2.621 111.426 108.800 0.009 0.000 2.703 39 G HA2 0.353 4.313 3.960 0.000 0.000 0.294 39 G HA3 0.353 4.313 3.960 0.000 0.000 0.294 39 G C -1.733 173.177 174.900 0.017 0.000 1.451 39 G CA -0.914 44.195 45.100 0.015 0.000 0.869 39 G HN 0.433 nan 8.290 nan 0.000 0.516 40 R N -0.148 120.366 120.500 0.023 0.000 2.207 40 R HA 0.639 4.979 4.340 0.000 0.000 0.334 40 R C -0.659 175.665 176.300 0.041 0.000 1.013 40 R CA -0.647 55.470 56.100 0.029 0.000 0.858 40 R CB 1.343 31.662 30.300 0.030 0.000 1.094 40 R HN 0.379 nan 8.270 nan 0.000 0.457 41 L N 1.580 122.830 121.223 0.045 0.000 2.333 41 L HA 0.476 4.817 4.340 0.000 0.000 0.280 41 L C -0.097 176.821 176.870 0.080 0.000 1.004 41 L CA -0.051 54.824 54.840 0.059 0.000 0.820 41 L CB 2.072 44.163 42.059 0.053 0.000 1.247 41 L HN 0.594 nan 8.230 nan 0.000 0.416 42 T N 3.005 117.616 114.554 0.095 0.000 2.904 42 T HA 0.439 4.789 4.350 0.000 0.000 0.290 42 T C 1.422 176.206 174.700 0.141 0.000 1.018 42 T CA 0.194 62.372 62.100 0.130 0.000 1.075 42 T CB 1.298 70.247 68.868 0.135 0.000 0.986 42 T HN 0.820 nan 8.240 nan 0.000 0.523 43 A N 3.846 126.782 122.820 0.193 0.000 1.986 43 A HA -0.105 4.216 4.320 0.000 0.000 0.220 43 A C 2.301 179.968 177.584 0.138 0.000 1.171 43 A CA 2.042 54.193 52.037 0.191 0.000 0.640 43 A CB -0.640 18.539 19.000 0.298 0.000 0.811 43 A HN 0.927 nan 8.150 nan 0.000 0.451 44 R N -0.526 120.051 120.500 0.128 0.000 2.148 44 R HA -0.142 4.198 4.340 0.000 0.000 0.227 44 R C 2.074 178.414 176.300 0.066 0.000 1.103 44 R CA 1.676 57.823 56.100 0.078 0.000 0.983 44 R CB -0.191 30.149 30.300 0.066 0.000 0.874 44 R HN 0.726 nan 8.270 nan 0.000 0.451 45 Q N -0.184 119.664 119.800 0.079 0.000 2.204 45 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 45 Q C 2.155 178.207 176.000 0.085 0.000 0.946 45 Q CA 0.983 56.829 55.803 0.072 0.000 0.859 45 Q CB 0.132 28.915 28.738 0.075 0.000 0.946 45 Q HN 0.369 nan 8.270 nan 0.000 0.474 46 I N 1.143 121.775 120.570 0.102 0.000 2.264 46 I HA -0.279 3.892 4.170 0.000 0.000 0.248 46 I C 2.376 178.556 176.117 0.106 0.000 1.111 46 I CA 1.189 62.570 61.300 0.134 0.000 1.382 46 I CB -0.203 37.862 38.000 0.109 0.000 1.060 46 I HN 0.217 nan 8.210 nan 0.000 0.418 47 E N 1.635 121.874 120.200 0.065 0.000 2.051 47 E HA -0.195 4.155 4.350 0.000 0.000 0.192 47 E C 2.151 178.755 176.600 0.007 0.000 0.991 47 E CA 1.749 58.166 56.400 0.029 0.000 0.799 47 E CB -0.196 29.518 29.700 0.024 0.000 0.748 47 E HN 0.400 nan 8.360 nan 0.000 0.449 48 A N 0.785 123.615 122.820 0.017 0.000 1.902 48 A HA -0.068 4.252 4.320 0.000 0.000 0.217 48 A C 2.448 180.023 177.584 -0.015 0.000 1.181 48 A CA 2.300 54.338 52.037 0.001 0.000 0.623 48 A CB -1.069 17.939 19.000 0.013 0.000 0.818 48 A HN 0.404 nan 8.150 nan 0.000 0.443 49 A N -0.832 121.991 122.820 0.006 0.000 1.897 49 A HA -0.100 4.220 4.320 0.000 0.000 0.215 49 A C 2.286 179.772 177.584 -0.163 0.000 1.181 49 A CA 1.554 53.575 52.037 -0.027 0.000 0.620 49 A CB -0.471 18.575 19.000 0.077 0.000 0.821 49 A HN 0.384 nan 8.150 nan 0.000 0.443 50 R N 0.220 120.627 120.500 -0.155 0.000 2.075 50 R HA -0.076 4.264 4.340 0.000 0.000 0.232 50 R C 2.238 178.432 176.300 -0.177 0.000 1.126 50 R CA 1.828 57.775 56.100 -0.254 0.000 0.963 50 R CB -0.574 29.677 30.300 -0.081 0.000 0.858 50 R HN 0.575 nan 8.270 nan 0.000 0.435 51 R N -0.029 120.407 120.500 -0.106 0.000 2.189 51 R HA -0.018 4.322 4.340 0.000 0.000 0.223 51 R C 1.947 178.187 176.300 -0.100 0.000 1.092 51 R CA 1.117 57.162 56.100 -0.090 0.000 0.989 51 R CB -0.100 30.165 30.300 -0.058 0.000 0.876 51 R HN 0.255 nan 8.270 nan 0.000 0.457 52 A N 1.504 124.260 122.820 -0.106 0.000 1.872 52 A HA -0.165 4.155 4.320 0.000 0.000 0.214 52 A C 2.210 179.713 177.584 -0.136 0.000 1.187 52 A CA 1.447 53.424 52.037 -0.101 0.000 0.614 52 A CB -0.429 18.522 19.000 -0.081 0.000 0.826 52 A HN 0.528 nan 8.150 nan 0.000 0.442 53 M N -1.917 117.573 119.600 -0.183 0.000 2.156 53 M HA -0.030 4.450 4.480 0.000 0.000 0.264 53 M C 1.845 178.014 176.300 -0.219 0.000 1.067 53 M CA 2.147 57.303 55.300 -0.240 0.000 1.131 53 M CB -1.344 31.075 32.600 -0.303 0.000 1.368 53 M HN 0.106 nan 8.290 nan 0.000 0.416 54 T N 0.867 115.310 114.554 -0.186 0.000 2.833 54 T HA -0.112 4.239 4.350 0.000 0.000 0.269 54 T C 1.900 176.524 174.700 -0.126 0.000 1.054 54 T CA 1.722 63.731 62.100 -0.152 0.000 1.135 54 T CB -0.395 68.392 68.868 -0.134 0.000 0.869 54 T HN 0.471 nan 8.240 nan 0.000 0.466 55 R N 0.436 120.866 120.500 -0.117 0.000 2.323 55 R HA 0.229 4.570 4.340 0.000 0.000 0.198 55 R C 1.817 178.057 176.300 -0.101 0.000 0.988 55 R CA 0.602 56.645 56.100 -0.095 0.000 1.041 55 R CB -0.039 30.212 30.300 -0.081 0.000 0.926 55 R HN 0.369 nan 8.270 nan 0.000 0.476 56 A N -0.042 122.701 122.820 -0.128 0.000 2.026 56 A HA 0.085 4.405 4.320 0.000 0.000 0.201 56 A C 1.145 178.641 177.584 -0.146 0.000 1.318 56 A CA 0.212 52.168 52.037 -0.135 0.000 0.857 56 A CB 0.408 19.311 19.000 -0.161 0.000 0.939 56 A HN 0.178 nan 8.150 nan 0.000 0.476 57 V N -1.454 118.359 119.914 -0.168 0.000 3.111 57 V HA 0.213 4.334 4.120 0.000 0.000 0.381 57 V C 0.653 176.681 176.094 -0.111 0.000 1.387 57 V CA -0.056 62.149 62.300 -0.159 0.000 1.550 57 V CB -0.933 30.774 31.823 -0.193 0.000 1.305 57 V HN 0.230 nan 8.190 nan 0.000 0.494 58 K N 1.016 121.360 120.400 -0.094 0.000 2.439 58 K HA 0.077 4.398 4.320 0.000 0.000 0.197 58 K C 1.976 178.541 176.600 -0.058 0.000 1.041 58 K CA 0.477 56.722 56.287 -0.070 0.000 0.970 58 K CB -0.108 32.355 32.500 -0.062 0.000 0.773 58 K HN 0.553 nan 8.250 nan 0.000 0.479 59 R N 1.123 121.584 120.500 -0.064 0.000 2.096 59 R HA -0.122 4.218 4.340 0.000 0.000 0.235 59 R C 1.604 177.880 176.300 -0.040 0.000 1.127 59 R CA 1.280 57.349 56.100 -0.052 0.000 0.968 59 R CB 0.042 30.307 30.300 -0.059 0.000 0.861 59 R HN 0.558 nan 8.270 nan 0.000 0.440 60 Q N -2.447 117.326 119.800 -0.045 0.000 2.707 60 Q HA 0.525 4.865 4.340 0.000 0.000 0.408 60 Q C 0.065 176.049 176.000 -0.026 0.000 0.609 60 Q CA -0.516 55.272 55.803 -0.026 0.000 0.944 60 Q CB 0.858 29.585 28.738 -0.018 0.000 1.086 60 Q HN 0.009 nan 8.270 nan 0.000 0.409 61 G N -0.544 108.254 108.800 -0.003 0.000 3.255 61 G HA2 0.374 4.334 3.960 0.000 0.000 0.161 61 G HA3 0.374 4.334 3.960 0.000 0.000 0.161 61 G C -1.109 173.825 174.900 0.057 0.000 1.173 61 G CA -0.140 44.963 45.100 0.004 0.000 1.106 61 G HN 0.420 nan 8.290 nan 0.000 0.650 62 K N -0.923 119.555 120.400 0.131 0.000 3.160 62 K HA -0.142 4.179 4.320 0.000 0.000 0.280 62 K C 0.040 176.842 176.600 0.336 0.000 1.154 62 K CA 0.582 57.043 56.287 0.289 0.000 0.822 62 K CB -1.408 31.229 32.500 0.228 0.000 1.239 62 K HN 0.430 nan 8.250 nan 0.000 0.489 63 I N 0.769 121.417 120.570 0.130 0.000 2.325 63 I HA 0.344 4.514 4.170 0.000 0.000 0.291 63 I C -0.601 175.519 176.117 0.006 0.000 1.019 63 I CA -0.431 60.949 61.300 0.134 0.000 1.302 63 I CB 0.291 38.299 38.000 0.012 0.000 1.401 63 I HN 0.233 nan 8.210 nan 0.000 0.485 64 W N 7.257 128.681 121.300 0.208 0.000 2.950 64 W HA 0.572 5.232 4.660 0.000 0.000 0.340 64 W C -0.614 176.058 176.519 0.255 0.000 1.139 64 W CA -0.520 56.953 57.345 0.213 0.000 1.188 64 W CB 1.462 31.040 29.460 0.197 0.000 1.426 64 W HN 0.260 nan 8.180 nan 0.000 0.531 65 I N 2.519 123.364 120.570 0.458 0.000 2.474 65 I HA 0.407 4.577 4.170 0.000 0.000 0.294 65 I C 0.624 176.905 176.117 0.274 0.000 1.005 65 I CA -0.774 60.677 61.300 0.251 0.000 1.113 65 I CB 1.746 39.804 38.000 0.096 0.000 1.289 65 I HN 0.615 nan 8.210 nan 0.000 0.436 66 R N 4.040 124.643 120.500 0.172 0.000 2.175 66 R HA 0.208 4.548 4.340 0.000 0.000 0.202 66 R C 0.144 176.631 176.300 0.312 0.000 1.018 66 R CA 0.287 56.550 56.100 0.271 0.000 1.029 66 R CB 0.610 31.009 30.300 0.165 0.000 0.959 66 R HN 0.463 nan 8.270 nan 0.000 0.480 67 V N 2.162 122.147 119.914 0.118 0.000 2.432 67 V HA 0.315 4.435 4.120 0.000 0.000 0.275 67 V C -1.127 175.042 176.094 0.125 0.000 1.043 67 V CA -0.325 62.058 62.300 0.140 0.000 0.925 67 V CB 0.554 32.377 31.823 0.000 0.000 0.985 67 V HN -0.088 nan 8.190 nan 0.000 0.466 68 F N 7.480 127.452 119.950 0.037 0.000 2.507 68 F HA 0.639 5.166 4.527 0.000 0.000 0.327 68 F C -1.985 173.845 175.800 0.050 0.000 1.068 68 F CA -2.604 55.437 58.000 0.067 0.000 0.965 68 F CB 1.927 40.977 39.000 0.083 0.000 1.192 68 F HN 0.369 nan 8.300 nan 0.000 0.476 69 P HA 0.218 nan 4.420 nan 0.000 0.281 69 P C -1.004 176.338 177.300 0.069 0.000 1.286 69 P CA -0.009 63.194 63.100 0.172 0.000 0.772 69 P CB 1.351 33.201 31.700 0.251 0.000 0.862 70 D N 0.781 121.115 120.400 -0.110 0.000 2.502 70 D HA 0.055 4.695 4.640 0.000 0.000 0.232 70 D C 0.427 176.414 176.300 -0.522 0.000 1.137 70 D CA 0.180 53.968 54.000 -0.354 0.000 0.827 70 D CB 0.441 41.130 40.800 -0.186 0.000 1.141 70 D HN 0.287 nan 8.370 nan 0.000 0.517 71 K N 2.075 122.279 120.400 -0.327 0.000 2.267 71 K HA 0.323 4.644 4.320 0.000 0.000 0.282 71 K C -2.789 173.646 176.600 -0.274 0.000 1.078 71 K CA -1.934 54.185 56.287 -0.279 0.000 0.903 71 K CB 1.078 33.505 32.500 -0.122 0.000 1.111 71 K HN -0.206 nan 8.250 nan 0.000 0.475 72 P HA 0.143 nan 4.420 nan 0.000 0.279 72 P C -0.943 176.414 177.300 0.096 0.000 1.239 72 P CA -0.268 62.768 63.100 -0.107 0.000 0.789 72 P CB 0.523 32.081 31.700 -0.236 0.000 0.933 73 I N -0.732 119.978 120.570 0.233 0.000 2.512 73 I HA 0.583 4.753 4.170 0.000 0.000 0.287 73 I C -0.314 175.922 176.117 0.198 0.000 1.069 73 I CA -0.728 60.674 61.300 0.170 0.000 1.056 73 I CB 2.238 40.316 38.000 0.129 0.000 1.229 73 I HN 0.219 nan 8.210 nan 0.000 0.429 74 T N 1.160 115.806 114.554 0.153 0.000 2.937 74 T HA 0.766 5.116 4.350 0.000 0.000 0.283 74 T C -0.430 174.311 174.700 0.069 0.000 1.012 74 T CA -0.469 61.699 62.100 0.113 0.000 0.997 74 T CB 2.476 71.410 68.868 0.111 0.000 1.136 74 T HN 0.781 nan 8.240 nan 0.000 0.551 75 E N -0.331 119.894 120.200 0.042 0.000 2.408 75 E HA 0.541 4.891 4.350 0.000 0.000 0.275 75 E C -1.737 174.874 176.600 0.018 0.000 0.935 75 E CA -0.913 55.505 56.400 0.031 0.000 0.775 75 E CB 1.544 31.261 29.700 0.027 0.000 1.277 75 E HN 0.707 nan 8.360 nan 0.000 0.455 76 K N 1.824 122.234 120.400 0.018 0.000 2.682 76 K HA 0.420 4.740 4.320 0.000 0.000 0.189 76 K C -2.420 174.186 176.600 0.010 0.000 1.062 76 K CA -1.503 54.792 56.287 0.013 0.000 0.997 76 K CB 0.554 33.064 32.500 0.017 0.000 1.405 76 K HN 0.214 nan 8.250 nan 0.000 0.588 77 P HA 0.147 nan 4.420 nan 0.000 0.271 77 P C -0.826 176.476 177.300 0.003 0.000 1.380 77 P CA -0.186 62.916 63.100 0.004 0.000 0.992 77 P CB 0.604 32.304 31.700 0.001 0.000 1.230 78 L N 3.136 124.361 121.223 0.005 0.000 2.429 78 L HA 0.515 4.855 4.340 0.000 0.000 0.275 78 L C 0.667 177.541 176.870 0.006 0.000 0.673 78 L CA 0.386 55.228 54.840 0.005 0.000 1.186 78 L CB -0.206 41.856 42.059 0.005 0.000 1.656 78 L HN 0.138 nan 8.230 nan 0.000 0.349 79 A N -0.540 122.284 122.820 0.006 0.000 2.478 79 A HA 0.547 4.868 4.320 0.000 0.000 0.210 79 A C 1.398 178.986 177.584 0.007 0.000 1.728 79 A CA 2.743 54.784 52.037 0.006 0.000 0.622 79 A CB -0.524 18.479 19.000 0.006 0.000 1.231 79 A HN 1.387 nan 8.150 nan 0.000 0.497 80 V N -2.405 117.514 119.914 0.008 0.000 5.547 80 V HA 0.084 4.204 4.120 0.000 0.000 0.110 80 V C 1.916 178.016 176.094 0.010 0.000 1.177 80 V CA 1.066 63.371 62.300 0.009 0.000 0.832 80 V CB -1.025 30.803 31.823 0.009 0.000 1.026 80 V HN 0.671 nan 8.190 nan 0.000 0.686 81 R N 0.555 121.060 120.500 0.009 0.000 2.159 81 R HA -0.173 4.167 4.340 0.000 0.000 0.252 81 R C 1.103 177.409 176.300 0.011 0.000 1.144 81 R CA 2.537 58.642 56.100 0.009 0.000 0.961 81 R CB -0.236 30.069 30.300 0.008 0.000 0.877 81 R HN 0.569 nan 8.270 nan 0.000 0.444 82 M N -0.176 119.430 119.600 0.011 0.000 2.268 82 M HA 0.312 4.792 4.480 0.000 0.000 0.344 82 M C -1.087 175.221 176.300 0.013 0.000 1.106 82 M CA 0.416 55.723 55.300 0.012 0.000 1.010 82 M CB 2.204 34.811 32.600 0.011 0.000 1.649 82 M HN 0.355 nan 8.290 nan 0.000 0.443 83 G N 4.448 113.258 108.800 0.016 0.000 2.949 83 G HA2 -0.121 3.839 3.960 0.000 0.000 0.658 83 G HA3 -0.121 3.839 3.960 0.000 0.000 0.658 83 G C -0.247 174.665 174.900 0.021 0.000 1.194 83 G CA -0.479 44.632 45.100 0.017 0.000 1.204 83 G HN 0.784 nan 8.290 nan 0.000 0.524 84 K N 1.071 121.487 120.400 0.027 0.000 2.021 84 K HA 0.321 4.642 4.320 0.000 0.000 0.205 84 K C 1.135 177.756 176.600 0.035 0.000 1.047 84 K CA 1.996 58.302 56.287 0.031 0.000 0.943 84 K CB -0.041 32.482 32.500 0.038 0.000 0.725 84 K HN 1.981 nan 8.250 nan 0.000 0.439 85 G N 1.741 110.564 108.800 0.038 0.000 2.219 85 G HA2 0.171 4.131 3.960 0.000 0.000 0.304 85 G HA3 0.171 4.131 3.960 0.000 0.000 0.304 85 G C -1.354 173.564 174.900 0.030 0.000 1.712 85 G CA -0.773 44.349 45.100 0.037 0.000 0.905 85 G HN -0.055 nan 8.290 nan 0.000 0.706 86 K N 0.460 120.856 120.400 -0.006 0.000 2.168 86 K HA 0.740 5.061 4.320 0.000 0.000 0.239 86 K C 0.637 177.144 176.600 -0.155 0.000 0.999 86 K CA -0.560 55.686 56.287 -0.068 0.000 0.900 86 K CB 1.967 34.431 32.500 -0.059 0.000 1.111 86 K HN 0.709 nan 8.250 nan 0.000 0.452 87 G N 1.725 110.287 108.800 -0.396 0.000 2.546 87 G HA2 0.234 4.194 3.960 0.000 0.000 0.320 87 G HA3 0.234 4.194 3.960 0.000 0.000 0.320 87 G C -0.232 174.548 174.900 -0.201 0.000 0.984 87 G CA -0.280 44.514 45.100 -0.510 0.000 1.183 87 G HN 0.426 nan 8.290 nan 0.000 0.443 88 N N 0.461 119.118 118.700 -0.071 0.000 2.982 88 N HA 0.292 5.032 4.740 0.000 0.000 0.319 88 N C 2.219 177.730 175.510 0.000 0.000 1.372 88 N CA 0.126 53.152 53.050 -0.039 0.000 0.735 88 N CB -0.114 38.360 38.487 -0.022 0.000 1.158 88 N HN 0.215 nan 8.380 nan 0.000 0.505 89 V N -1.425 118.494 119.914 0.007 0.000 2.324 89 V HA -0.163 3.957 4.120 0.000 0.000 0.250 89 V C 0.220 176.364 176.094 0.082 0.000 1.060 89 V CA 1.599 63.914 62.300 0.024 0.000 1.042 89 V CB -0.972 30.864 31.823 0.021 0.000 0.650 89 V HN 0.406 nan 8.190 nan 0.000 0.450 90 E N 0.609 120.868 120.200 0.097 0.000 1.881 90 E HA 0.181 4.531 4.350 0.000 0.000 0.264 90 E C -0.329 176.418 176.600 0.244 0.000 1.243 90 E CA -0.129 56.359 56.400 0.146 0.000 0.965 90 E CB 0.055 29.824 29.700 0.116 0.000 1.055 90 E HN 0.717 nan 8.360 nan 0.000 0.412 91 Y N 2.468 122.835 120.300 0.111 0.000 2.771 91 Y HA 0.239 4.790 4.550 0.000 0.000 0.389 91 Y C -0.109 176.047 175.900 0.427 0.000 1.289 91 Y CA -1.532 56.650 58.100 0.137 0.000 1.485 91 Y CB 0.267 38.684 38.460 -0.072 0.000 1.596 91 Y HN 0.397 nan 8.280 nan 0.000 0.721 92 W N 1.733 122.578 121.300 -0.757 0.000 2.257 92 W HA 0.367 5.027 4.660 0.000 0.000 0.337 92 W C -0.613 175.827 176.519 -0.131 0.000 1.321 92 W CA -0.403 56.641 57.345 -0.501 0.000 1.267 92 W CB 0.407 29.491 29.460 -0.626 0.000 1.187 92 W HN 0.164 nan 8.180 nan 0.000 0.565 93 V N 3.502 123.501 119.914 0.141 0.000 2.709 93 V HA 0.768 4.888 4.120 0.000 0.000 0.308 93 V C -0.441 175.680 176.094 0.047 0.000 1.062 93 V CA -0.771 61.587 62.300 0.098 0.000 0.901 93 V CB 1.450 33.321 31.823 0.079 0.000 1.003 93 V HN 0.558 nan 8.190 nan 0.000 0.425 94 A N 6.210 129.063 122.820 0.055 0.000 2.303 94 A HA 0.867 5.187 4.320 0.000 0.000 0.317 94 A C -1.175 176.419 177.584 0.018 0.000 1.149 94 A CA -0.557 51.501 52.037 0.034 0.000 0.822 94 A CB 0.981 20.007 19.000 0.043 0.000 1.131 94 A HN 0.799 nan 8.150 nan 0.000 0.493 95 L N 2.433 123.660 121.223 0.007 0.000 2.265 95 L HA 0.457 4.798 4.340 0.000 0.000 0.289 95 L C -0.718 176.151 176.870 -0.002 0.000 1.033 95 L CA 0.167 55.008 54.840 0.001 0.000 0.814 95 L CB 0.925 42.980 42.059 -0.008 0.000 1.203 95 L HN 0.488 nan 8.230 nan 0.000 0.423 96 I N 2.603 123.171 120.570 -0.003 0.000 2.377 96 I HA 0.366 4.537 4.170 0.000 0.000 0.293 96 I C 0.325 176.437 176.117 -0.008 0.000 0.987 96 I CA -0.308 60.986 61.300 -0.010 0.000 1.185 96 I CB 1.365 39.357 38.000 -0.014 0.000 1.341 96 I HN 0.568 nan 8.210 nan 0.000 0.455 97 Q N 6.732 126.526 119.800 -0.011 0.000 2.260 97 Q HA 0.285 4.626 4.340 0.000 0.000 0.238 97 Q C -1.597 174.397 176.000 -0.010 0.000 0.948 97 Q CA -1.557 54.240 55.803 -0.009 0.000 0.895 97 Q CB 0.554 29.286 28.738 -0.010 0.000 1.218 97 Q HN 0.340 nan 8.270 nan 0.000 0.470 98 P HA -0.158 nan 4.420 nan 0.000 0.219 98 P C 0.188 177.482 177.300 -0.010 0.000 1.144 98 P CA 1.262 64.359 63.100 -0.007 0.000 0.806 98 P CB 0.199 31.896 31.700 -0.005 0.000 0.771 99 G N -1.371 107.420 108.800 -0.014 0.000 4.855 99 G HA2 0.322 4.282 3.960 0.000 0.000 0.275 99 G HA3 0.322 4.282 3.960 0.000 0.000 0.275 99 G C -0.779 174.108 174.900 -0.023 0.000 1.282 99 G CA -0.119 44.970 45.100 -0.019 0.000 0.930 99 G HN -0.061 nan 8.290 nan 0.000 0.575 100 K N 0.599 120.983 120.400 -0.025 0.000 2.270 100 K HA 0.617 4.937 4.320 0.000 0.000 0.255 100 K C -0.662 175.912 176.600 -0.044 0.000 0.936 100 K CA -0.789 55.480 56.287 -0.030 0.000 0.809 100 K CB 2.117 34.602 32.500 -0.026 0.000 1.131 100 K HN 0.075 nan 8.250 nan 0.000 0.427 101 V N 7.041 126.927 119.914 -0.046 0.000 2.385 101 V HA 0.216 4.337 4.120 0.000 0.000 0.269 101 V C 0.091 176.133 176.094 -0.086 0.000 1.043 101 V CA -0.239 62.025 62.300 -0.061 0.000 0.906 101 V CB 0.460 32.254 31.823 -0.048 0.000 0.995 101 V HN 0.841 nan 8.190 nan 0.000 0.467 102 L N 7.191 128.320 121.223 -0.156 0.000 2.116 102 L HA 0.290 4.630 4.340 0.000 0.000 0.200 102 L C 0.002 176.635 176.870 -0.395 0.000 1.084 102 L CA 1.276 55.906 54.840 -0.350 0.000 0.766 102 L CB -0.546 41.186 42.059 -0.544 0.000 0.930 102 L HN 0.622 nan 8.230 nan 0.000 0.453 103 Y N 0.133 120.440 120.300 0.012 0.000 2.328 103 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 103 Y C -0.260 175.646 175.900 0.010 0.000 0.966 103 Y CA -1.578 56.559 58.100 0.062 0.000 1.136 103 Y CB 0.742 39.278 38.460 0.126 0.000 1.170 103 Y HN 0.140 nan 8.280 nan 0.000 0.470 104 E N 2.742 123.109 120.200 0.279 0.000 2.218 104 E HA 0.469 4.820 4.350 0.000 0.000 0.263 104 E C -1.216 175.612 176.600 0.380 0.000 0.879 104 E CA -0.906 55.644 56.400 0.248 0.000 0.762 104 E CB 1.768 31.566 29.700 0.163 0.000 1.166 104 E HN 0.416 nan 8.360 nan 0.000 0.415 105 M N 3.544 123.389 119.600 0.408 0.000 2.149 105 M HA 0.274 4.755 4.480 0.000 0.000 0.342 105 M C -1.113 175.298 176.300 0.185 0.000 1.068 105 M CA -0.549 54.959 55.300 0.346 0.000 0.991 105 M CB 1.228 34.036 32.600 0.347 0.000 1.596 105 M HN 0.644 nan 8.290 nan 0.000 0.439 106 D N 4.645 125.209 120.400 0.274 0.000 2.422 106 D HA 0.309 4.950 4.640 0.000 0.000 0.263 106 D C 0.233 176.490 176.300 -0.071 0.000 1.334 106 D CA 0.533 54.710 54.000 0.295 0.000 1.105 106 D CB -0.079 40.912 40.800 0.318 0.000 1.107 106 D HN 0.782 nan 8.370 nan 0.000 0.522 107 G N 0.360 108.712 108.800 -0.747 0.000 2.753 107 G HA2 0.380 4.341 3.960 0.000 0.000 0.297 107 G HA3 0.380 4.341 3.960 0.000 0.000 0.297 107 G C -0.928 173.604 174.900 -0.614 0.000 1.430 107 G CA -0.484 44.325 45.100 -0.485 0.000 1.040 107 G HN 0.285 nan 8.290 nan 0.000 0.530 108 V N 2.411 122.219 119.914 -0.178 0.000 2.863 108 V HA 0.513 4.633 4.120 0.000 0.000 0.307 108 V C -1.758 174.320 176.094 -0.026 0.000 1.061 108 V CA -1.993 60.291 62.300 -0.026 0.000 1.024 108 V CB 1.851 33.712 31.823 0.064 0.000 1.049 108 V HN 0.602 nan 8.190 nan 0.000 0.471 109 P HA -0.066 nan 4.420 nan 0.000 0.170 109 P C -0.396 176.916 177.300 0.020 0.000 0.837 109 P CA 1.087 64.212 63.100 0.040 0.000 1.279 109 P CB -0.308 31.426 31.700 0.056 0.000 1.424 110 E N -0.010 120.193 120.200 0.004 0.000 2.798 110 E HA 0.010 4.360 4.350 0.000 0.000 0.170 110 E C -0.354 176.232 176.600 -0.023 0.000 0.912 110 E CA -0.328 56.066 56.400 -0.010 0.000 1.349 110 E CB 0.114 29.803 29.700 -0.018 0.000 1.023 110 E HN 0.198 nan 8.360 nan 0.000 0.475 111 E N 2.273 122.471 120.200 -0.004 0.000 3.306 111 E HA -0.131 4.219 4.350 0.000 0.000 0.230 111 E C 0.708 177.259 176.600 -0.081 0.000 0.992 111 E CA 0.379 56.767 56.400 -0.020 0.000 0.938 111 E CB 0.206 29.922 29.700 0.026 0.000 0.904 111 E HN 0.272 nan 8.360 nan 0.000 0.568 112 L N 0.334 121.490 121.223 -0.112 0.000 2.966 112 L HA 0.484 4.825 4.340 0.000 0.000 0.262 112 L C 1.167 177.909 176.870 -0.214 0.000 1.165 112 L CA 0.705 55.463 54.840 -0.136 0.000 0.978 112 L CB -0.706 41.289 42.059 -0.108 0.000 1.337 112 L HN 0.352 nan 8.230 nan 0.000 0.563 113 A N 0.483 123.139 122.820 -0.273 0.000 2.169 113 A HA 0.090 4.411 4.320 0.000 0.000 0.210 113 A C 2.358 179.583 177.584 -0.598 0.000 1.168 113 A CA 0.324 52.038 52.037 -0.538 0.000 0.813 113 A CB -0.239 18.366 19.000 -0.658 0.000 0.861 113 A HN 0.345 nan 8.150 nan 0.000 0.481 114 R N 0.197 120.481 120.500 -0.361 0.000 2.127 114 R HA -0.133 4.207 4.340 0.000 0.000 0.238 114 R C 1.398 177.547 176.300 -0.252 0.000 1.134 114 R CA 1.535 57.395 56.100 -0.400 0.000 0.975 114 R CB -0.041 29.893 30.300 -0.610 0.000 0.865 114 R HN 0.415 nan 8.270 nan 0.000 0.447 115 E N -0.135 119.921 120.200 -0.238 0.000 2.152 115 E HA -0.101 4.249 4.350 0.000 0.000 0.192 115 E C 1.731 178.221 176.600 -0.183 0.000 0.983 115 E CA 1.055 57.352 56.400 -0.172 0.000 0.818 115 E CB 0.018 29.628 29.700 -0.149 0.000 0.758 115 E HN 0.439 nan 8.360 nan 0.000 0.467 116 A N 0.588 123.228 122.820 -0.300 0.000 1.874 116 A HA -0.082 4.238 4.320 0.000 0.000 0.214 116 A C 1.851 179.285 177.584 -0.251 0.000 1.189 116 A CA 0.723 52.558 52.037 -0.337 0.000 0.615 116 A CB -0.654 18.037 19.000 -0.516 0.000 0.830 116 A HN 0.113 nan 8.150 nan 0.000 0.443 117 F N 0.487 120.376 119.950 -0.101 0.000 2.269 117 F HA -0.041 4.486 4.527 0.000 0.000 0.301 117 F C 2.132 177.909 175.800 -0.040 0.000 1.082 117 F CA 1.292 59.260 58.000 -0.052 0.000 1.360 117 F CB -0.337 38.666 39.000 0.006 0.000 1.041 117 F HN 0.237 nan 8.300 nan 0.000 0.512 118 K N 0.751 121.200 120.400 0.082 0.000 2.057 118 K HA -0.108 4.212 4.320 0.000 0.000 0.206 118 K C 1.998 178.611 176.600 0.022 0.000 1.050 118 K CA 1.023 57.334 56.287 0.040 0.000 0.935 118 K CB -0.220 32.272 32.500 -0.014 0.000 0.715 118 K HN 0.262 nan 8.250 nan 0.000 0.439 119 L N 0.371 121.587 121.223 -0.013 0.000 2.093 119 L HA -0.121 4.219 4.340 0.000 0.000 0.208 119 L C 2.575 179.443 176.870 -0.003 0.000 1.085 119 L CA 1.165 55.992 54.840 -0.022 0.000 0.755 119 L CB -0.457 41.569 42.059 -0.055 0.000 0.904 119 L HN 0.266 nan 8.230 nan 0.000 0.435 120 A N -0.046 122.780 122.820 0.011 0.000 1.930 120 A HA 0.014 4.334 4.320 0.000 0.000 0.215 120 A C 2.496 180.126 177.584 0.076 0.000 1.176 120 A CA 1.162 53.215 52.037 0.027 0.000 0.632 120 A CB -0.519 18.484 19.000 0.005 0.000 0.819 120 A HN 0.344 nan 8.150 nan 0.000 0.445 121 A N -0.343 122.535 122.820 0.097 0.000 2.125 121 A HA 0.218 4.538 4.320 0.000 0.000 0.219 121 A C 2.087 179.711 177.584 0.067 0.000 1.156 121 A CA 1.698 53.794 52.037 0.098 0.000 0.671 121 A CB -0.553 18.508 19.000 0.102 0.000 0.794 121 A HN 1.021 nan 8.150 nan 0.000 0.459 122 A N -1.285 121.564 122.820 0.048 0.000 2.308 122 A HA 0.238 4.558 4.320 0.000 0.000 0.217 122 A C 1.761 179.364 177.584 0.032 0.000 1.216 122 A CA 0.662 52.719 52.037 0.034 0.000 0.864 122 A CB -0.016 18.997 19.000 0.021 0.000 0.902 122 A HN 0.465 nan 8.150 nan 0.000 0.499 123 K N -0.438 119.987 120.400 0.040 0.000 2.335 123 K HA 0.249 4.569 4.320 0.000 0.000 0.195 123 K C 0.339 176.971 176.600 0.052 0.000 1.058 123 K CA 0.076 56.386 56.287 0.038 0.000 0.988 123 K CB 0.180 32.698 32.500 0.030 0.000 0.880 123 K HN 0.619 nan 8.250 nan 0.000 0.513 124 L N 1.010 122.274 121.223 0.069 0.000 2.295 124 L HA 0.531 4.872 4.340 0.000 0.000 0.285 124 L C -2.592 174.313 176.870 0.060 0.000 1.035 124 L CA -2.187 52.698 54.840 0.074 0.000 0.806 124 L CB 0.847 42.969 42.059 0.105 0.000 1.214 124 L HN -0.198 nan 8.230 nan 0.000 0.426 125 P HA 0.274 nan 4.420 nan 0.000 0.271 125 P C -0.668 176.655 177.300 0.039 0.000 1.380 125 P CA 0.208 63.332 63.100 0.041 0.000 0.992 125 P CB 0.674 32.396 31.700 0.037 0.000 1.230 126 I N 1.593 122.186 120.570 0.038 0.000 2.454 126 I HA -0.028 4.142 4.170 0.000 0.000 0.308 126 I C -1.106 175.034 176.117 0.038 0.000 2.010 126 I CA -0.407 60.913 61.300 0.034 0.000 1.091 126 I CB 1.161 39.180 38.000 0.031 0.000 1.747 126 I HN 0.230 nan 8.210 nan 0.000 0.547 127 K N 5.614 126.034 120.400 0.033 0.000 2.351 127 K HA 0.305 4.625 4.320 0.000 0.000 0.287 127 K C 0.428 177.051 176.600 0.039 0.000 1.068 127 K CA 0.071 56.380 56.287 0.036 0.000 0.998 127 K CB 0.320 32.839 32.500 0.030 0.000 0.968 127 K HN 0.665 nan 8.250 nan 0.000 0.464 128 T N -0.635 113.950 114.554 0.051 0.000 2.943 128 T HA 0.340 4.691 4.350 0.000 0.000 0.284 128 T C 0.115 174.854 174.700 0.066 0.000 1.015 128 T CA -0.788 61.345 62.100 0.054 0.000 1.042 128 T CB 1.935 70.846 68.868 0.071 0.000 1.055 128 T HN 0.361 nan 8.240 nan 0.000 0.500 129 T N 0.831 115.421 114.554 0.061 0.000 2.893 129 T HA 0.544 4.895 4.350 0.000 0.000 0.291 129 T C -1.474 173.294 174.700 0.114 0.000 1.028 129 T CA -0.825 61.326 62.100 0.084 0.000 0.995 129 T CB 0.904 69.801 68.868 0.049 0.000 1.051 129 T HN 0.557 nan 8.240 nan 0.000 0.470 130 F N 5.262 125.210 119.950 -0.002 0.000 2.438 130 F HA 0.632 5.159 4.527 0.000 0.000 0.356 130 F C -0.750 175.045 175.800 -0.010 0.000 1.099 130 F CA -0.521 57.470 58.000 -0.015 0.000 1.185 130 F CB 0.528 39.550 39.000 0.036 0.000 1.115 130 F HN 0.297 nan 8.300 nan 0.000 0.526 131 V N 6.351 125.839 119.914 -0.711 0.000 2.604 131 V HA 0.225 4.346 4.120 0.000 0.000 0.305 131 V C 0.542 176.167 176.094 -0.782 0.000 1.043 131 V CA -0.331 61.620 62.300 -0.581 0.000 0.888 131 V CB 1.485 33.143 31.823 -0.275 0.000 0.995 131 V HN 0.905 nan 8.190 nan 0.000 0.429 132 T N 2.832 117.087 114.554 -0.499 0.000 3.009 132 T HA 0.071 4.422 4.350 0.000 0.000 0.258 132 T C 0.916 175.591 174.700 -0.042 0.000 1.063 132 T CA 0.750 62.691 62.100 -0.265 0.000 1.139 132 T CB -0.039 68.760 68.868 -0.115 0.000 0.890 132 T HN 0.748 nan 8.240 nan 0.000 0.471 133 K N 0.000 120.351 120.400 -0.082 0.000 2.780 133 K HA 0.000 4.320 4.320 0.000 0.000 0.191 133 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 133 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543