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 2vl3_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGcSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ACLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE cSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.532 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.056 0.000 0.831 2 P HA 0.397 nan 4.420 nan 0.000 0.269 2 P C -0.040 177.186 177.300 -0.124 0.000 1.215 2 P CA -0.234 62.797 63.100 -0.115 0.000 0.780 2 P CB 0.390 32.034 31.700 -0.095 0.000 0.898 3 I N 1.784 122.253 120.570 -0.170 0.000 2.692 3 I HA 0.134 4.304 4.170 0.000 0.000 0.284 3 I C 0.517 176.560 176.117 -0.122 0.000 1.159 3 I CA 0.178 61.380 61.300 -0.163 0.000 1.423 3 I CB 0.148 38.008 38.000 -0.232 0.000 1.380 3 I HN 0.432 nan 8.210 nan 0.000 0.580 4 K N 5.210 125.555 120.400 -0.091 0.000 2.533 4 K HA 0.415 4.735 4.320 0.000 0.000 0.272 4 K C -1.337 175.234 176.600 -0.049 0.000 0.985 4 K CA -0.948 55.300 56.287 -0.064 0.000 0.876 4 K CB 1.366 33.836 32.500 -0.051 0.000 1.452 4 K HN 0.274 nan 8.250 nan 0.000 0.439 5 V N 1.499 121.393 119.914 -0.034 0.000 2.726 5 V HA 0.056 4.176 4.120 0.000 0.000 0.304 5 V C 1.492 177.571 176.094 -0.025 0.000 1.115 5 V CA 2.285 64.571 62.300 -0.024 0.000 1.264 5 V CB -0.042 31.773 31.823 -0.013 0.000 0.867 5 V HN 1.152 nan 8.190 nan 0.000 0.498 6 G N 3.585 112.371 108.800 -0.023 0.000 2.254 6 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 6 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 6 G C -0.029 174.856 174.900 -0.026 0.000 1.003 6 G CA 0.054 45.141 45.100 -0.021 0.000 0.622 6 G HN 0.672 nan 8.290 nan 0.000 0.507 7 D N 1.459 121.838 120.400 -0.036 0.000 2.339 7 D HA 0.590 5.230 4.640 0.000 0.000 0.245 7 D C 0.831 177.109 176.300 -0.038 0.000 1.115 7 D CA 0.765 54.740 54.000 -0.042 0.000 0.917 7 D CB 1.296 42.059 40.800 -0.061 0.000 1.192 7 D HN 0.713 nan 8.370 nan 0.000 0.428 8 A N 1.993 124.794 122.820 -0.032 0.000 2.340 8 A HA 0.310 4.630 4.320 0.000 0.000 0.268 8 A C 0.260 177.833 177.584 -0.019 0.000 1.100 8 A CA -0.570 51.455 52.037 -0.020 0.000 0.803 8 A CB 0.314 19.308 19.000 -0.010 0.000 1.043 8 A HN 0.456 nan 8.150 nan 0.000 0.488 9 I N 3.509 124.077 120.570 -0.003 0.000 2.533 9 I HA 0.139 4.309 4.170 0.000 0.000 0.284 9 I C -1.639 174.515 176.117 0.061 0.000 1.109 9 I CA -1.464 59.861 61.300 0.041 0.000 1.412 9 I CB 0.290 38.313 38.000 0.038 0.000 1.396 9 I HN 0.482 nan 8.210 nan 0.000 0.543 10 P HA 0.052 nan 4.420 nan 0.000 0.269 10 P C -0.259 177.092 177.300 0.085 0.000 1.209 10 P CA -0.440 62.684 63.100 0.040 0.000 0.776 10 P CB 0.682 32.371 31.700 -0.018 0.000 0.876 11 A N 3.096 125.944 122.820 0.047 0.000 2.958 11 A HA 0.227 4.547 4.320 0.000 0.000 0.247 11 A C 0.524 178.126 177.584 0.031 0.000 1.679 11 A CA -0.334 51.727 52.037 0.040 0.000 1.345 11 A CB -1.207 17.804 19.000 0.019 0.000 1.013 11 A HN 0.366 nan 8.150 nan 0.000 0.641 12 V N 0.811 120.764 119.914 0.065 0.000 2.614 12 V HA 0.074 4.194 4.120 0.000 0.000 0.291 12 V C 0.667 176.739 176.094 -0.037 0.000 1.049 12 V CA -0.297 62.027 62.300 0.041 0.000 1.038 12 V CB 1.204 33.105 31.823 0.132 0.000 0.980 12 V HN 0.767 nan 8.190 nan 0.000 0.481 13 E N 4.071 124.209 120.200 -0.103 0.000 2.167 13 E HA 0.501 4.851 4.350 0.000 0.000 0.284 13 E C -0.499 175.819 176.600 -0.470 0.000 1.016 13 E CA -0.507 55.749 56.400 -0.241 0.000 0.817 13 E CB 1.408 30.979 29.700 -0.215 0.000 1.080 13 E HN 0.626 nan 8.360 nan 0.000 0.397 14 V N 1.315 120.902 119.914 -0.546 0.000 3.229 14 V HA 0.719 4.839 4.120 0.000 0.000 0.310 14 V C -0.829 174.691 176.094 -0.957 0.000 1.206 14 V CA -0.855 61.033 62.300 -0.687 0.000 1.051 14 V CB 1.075 32.724 31.823 -0.291 0.000 1.183 14 V HN 0.548 nan 8.190 nan 0.000 0.466 15 F N -0.512 119.401 119.950 -0.062 0.000 2.577 15 F HA 0.797 5.324 4.527 0.000 0.000 0.318 15 F C -0.074 175.680 175.800 -0.078 0.000 1.065 15 F CA -0.544 57.411 58.000 -0.074 0.000 0.929 15 F CB 1.921 40.864 39.000 -0.094 0.000 1.237 15 F HN 0.754 nan 8.300 nan 0.000 0.468 16 E N 0.282 120.545 120.200 0.105 0.000 2.260 16 E HA 0.490 4.840 4.350 0.000 0.000 0.266 16 E C 0.429 177.046 176.600 0.027 0.000 0.887 16 E CA 0.115 56.533 56.400 0.031 0.000 0.777 16 E CB 1.551 31.239 29.700 -0.019 0.000 1.205 16 E HN 0.828 nan 8.360 nan 0.000 0.414 17 G N 4.431 113.245 108.800 0.022 0.000 2.640 17 G HA2 -0.307 3.653 3.960 0.000 0.000 0.226 17 G HA3 -0.307 3.653 3.960 0.000 0.000 0.226 17 G C -0.071 174.832 174.900 0.004 0.000 1.222 17 G CA 0.638 45.753 45.100 0.025 0.000 0.729 17 G HN 0.676 nan 8.290 nan 0.000 0.516 18 E N -0.371 119.799 120.200 -0.050 0.000 2.407 18 E HA 0.532 4.882 4.350 0.000 0.000 0.279 18 E C -2.705 173.745 176.600 -0.250 0.000 1.012 18 E CA -1.492 54.793 56.400 -0.191 0.000 0.800 18 E CB 1.558 31.223 29.700 -0.058 0.000 1.276 18 E HN 0.028 nan 8.360 nan 0.000 0.452 19 P HA -0.150 nan 4.420 nan 0.000 0.217 19 P C 1.339 178.469 177.300 -0.283 0.000 1.148 19 P CA 2.102 64.862 63.100 -0.567 0.000 0.828 19 P CB -0.024 31.311 31.700 -0.608 0.000 0.783 20 G N -0.339 108.383 108.800 -0.131 0.000 2.422 20 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 20 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 20 G C 0.674 175.612 174.900 0.065 0.000 1.146 20 G CA 0.344 45.434 45.100 -0.016 0.000 0.769 20 G HN 0.290 nan 8.290 nan 0.000 0.547 21 N N 1.633 120.376 118.700 0.072 0.000 2.401 21 N HA 0.287 5.027 4.740 0.000 0.000 0.255 21 N C -0.469 175.126 175.510 0.142 0.000 1.110 21 N CA 0.275 53.374 53.050 0.081 0.000 0.949 21 N CB 1.228 39.740 38.487 0.041 0.000 1.110 21 N HN 0.372 nan 8.380 nan 0.000 0.490 22 K N 0.640 121.096 120.400 0.093 0.000 2.123 22 K HA 0.631 4.951 4.320 0.000 0.000 0.259 22 K C -0.532 176.020 176.600 -0.079 0.000 0.960 22 K CA -0.829 55.457 56.287 -0.001 0.000 0.872 22 K CB 1.856 34.357 32.500 0.001 0.000 1.079 22 K HN 0.079 nan 8.250 nan 0.000 0.440 23 V N 1.930 121.744 119.914 -0.166 0.000 2.656 23 V HA 0.203 4.323 4.120 0.000 0.000 0.307 23 V C -0.835 175.164 176.094 -0.158 0.000 1.051 23 V CA -1.038 61.177 62.300 -0.142 0.000 0.893 23 V CB 1.824 33.560 31.823 -0.145 0.000 0.999 23 V HN 0.775 nan 8.190 nan 0.000 0.426 24 N N 3.535 122.173 118.700 -0.103 0.000 2.426 24 N HA 0.365 5.105 4.740 0.000 0.000 0.275 24 N C 0.660 176.147 175.510 -0.038 0.000 1.019 24 N CA -0.322 52.685 53.050 -0.072 0.000 0.941 24 N CB 1.314 39.775 38.487 -0.043 0.000 1.123 24 N HN 0.626 nan 8.380 nan 0.000 0.486 25 L N 2.578 123.799 121.223 -0.003 0.000 2.131 25 L HA -0.110 4.230 4.340 0.000 0.000 0.210 25 L C 2.069 179.046 176.870 0.179 0.000 1.092 25 L CA 1.418 56.309 54.840 0.085 0.000 0.759 25 L CB -0.377 41.744 42.059 0.103 0.000 0.903 25 L HN 0.745 nan 8.230 nan 0.000 0.435 26 A N -0.392 122.496 122.820 0.114 0.000 1.929 26 A HA -0.187 4.133 4.320 0.000 0.000 0.216 26 A C 2.118 179.754 177.584 0.087 0.000 1.176 26 A CA 1.262 53.368 52.037 0.115 0.000 0.628 26 A CB -0.331 18.709 19.000 0.068 0.000 0.816 26 A HN 0.400 nan 8.150 nan 0.000 0.444 27 E N -0.700 119.521 120.200 0.035 0.000 2.118 27 E HA -0.212 4.138 4.350 0.000 0.000 0.195 27 E C 1.880 178.466 176.600 -0.022 0.000 0.992 27 E CA 1.304 57.705 56.400 0.002 0.000 0.804 27 E CB -0.232 29.453 29.700 -0.024 0.000 0.741 27 E HN 0.515 nan 8.360 nan 0.000 0.458 28 L N -0.406 120.784 121.223 -0.055 0.000 2.141 28 L HA -0.100 4.240 4.340 0.000 0.000 0.209 28 L C 1.383 178.052 176.870 -0.335 0.000 1.094 28 L CA 1.658 56.359 54.840 -0.232 0.000 0.763 28 L CB -0.047 41.800 42.059 -0.355 0.000 0.908 28 L HN 0.023 nan 8.230 nan 0.000 0.437 29 F N -0.688 119.248 119.950 -0.023 0.000 2.695 29 F HA 0.250 4.777 4.527 0.000 0.000 0.303 29 F C 1.144 176.941 175.800 -0.005 0.000 1.091 29 F CA -0.382 57.611 58.000 -0.012 0.000 1.300 29 F CB -0.194 38.804 39.000 -0.004 0.000 1.071 29 F HN -0.116 nan 8.300 nan 0.000 0.578 30 K N 0.522 120.992 120.400 0.117 0.000 2.451 30 K HA 0.293 4.613 4.320 0.000 0.000 0.280 30 K C 1.319 177.949 176.600 0.049 0.000 1.020 30 K CA 0.978 57.310 56.287 0.075 0.000 1.008 30 K CB 0.262 32.788 32.500 0.044 0.000 0.917 30 K HN 0.358 nan 8.250 nan 0.000 0.478 31 G N 2.907 111.736 108.800 0.048 0.000 2.168 31 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 31 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 31 G C -0.265 174.658 174.900 0.038 0.000 0.977 31 G CA 0.796 45.916 45.100 0.034 0.000 0.659 31 G HN 0.594 nan 8.290 nan 0.000 0.533 32 K N -0.638 119.799 120.400 0.062 0.000 2.400 32 K HA 0.586 4.906 4.320 0.000 0.000 0.246 32 K C -0.348 176.315 176.600 0.104 0.000 0.995 32 K CA -0.955 55.372 56.287 0.067 0.000 0.840 32 K CB 1.950 34.481 32.500 0.051 0.000 1.293 32 K HN 0.078 nan 8.250 nan 0.000 0.445 33 K N 0.563 121.020 120.400 0.094 0.000 2.185 33 K HA 0.484 4.804 4.320 0.000 0.000 0.269 33 K C -0.740 175.960 176.600 0.167 0.000 0.987 33 K CA -0.440 55.916 56.287 0.116 0.000 0.865 33 K CB 1.308 33.854 32.500 0.077 0.000 1.090 33 K HN 0.767 nan 8.250 nan 0.000 0.450 34 G N 1.392 110.348 108.800 0.260 0.000 2.694 34 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 34 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 34 G C -1.617 173.464 174.900 0.303 0.000 1.386 34 G CA -0.606 44.719 45.100 0.375 0.000 0.872 34 G HN 0.430 nan 8.290 nan 0.000 0.475 35 V N 0.612 120.717 119.914 0.319 0.000 2.417 35 V HA 0.592 4.712 4.120 0.000 0.000 0.291 35 V C -0.695 175.552 176.094 0.255 0.000 1.024 35 V CA -0.692 61.749 62.300 0.236 0.000 0.861 35 V CB 1.371 33.337 31.823 0.239 0.000 0.985 35 V HN 0.682 nan 8.190 nan 0.000 0.436 36 L N 7.151 128.448 121.223 0.123 0.000 2.333 36 L HA 0.809 5.149 4.340 0.000 0.000 0.280 36 L C -0.813 176.029 176.870 -0.045 0.000 1.004 36 L CA -0.102 54.765 54.840 0.044 0.000 0.820 36 L CB 1.268 43.302 42.059 -0.042 0.000 1.247 36 L HN 0.594 nan 8.230 nan 0.000 0.416 37 F N 2.540 122.176 119.950 -0.524 0.000 2.611 37 F HA 1.023 5.550 4.527 -0.000 0.000 0.324 37 F C -0.001 175.149 175.800 -1.083 0.000 1.061 37 F CA -0.812 56.670 58.000 -0.864 0.000 0.954 37 F CB 1.427 39.922 39.000 -0.841 0.000 1.301 37 F HN 0.616 nan 8.300 nan 0.000 0.482 38 G N 0.335 108.340 108.800 -1.326 0.000 2.519 38 G HA2 0.691 4.651 3.960 0.000 0.000 0.307 38 G HA3 0.691 4.651 3.960 0.000 0.000 0.307 38 G C -1.666 173.008 174.900 -0.376 0.000 1.266 38 G CA -0.705 43.839 45.100 -0.926 0.000 0.970 38 G HN 1.450 nan 8.290 nan 0.000 0.481 39 V N -0.897 118.855 119.914 -0.270 0.000 3.078 39 V HA 0.705 4.825 4.120 0.000 0.000 0.311 39 V C -2.320 173.671 176.094 -0.170 0.000 1.138 39 V CA -2.156 60.014 62.300 -0.217 0.000 1.007 39 V CB 2.076 33.646 31.823 -0.422 0.000 1.045 39 V HN 0.435 nan 8.190 nan 0.000 0.432 40 P HA 0.183 nan 4.420 nan 0.000 0.216 40 P C 0.623 177.676 177.300 -0.413 0.000 1.150 40 P CA 2.003 64.944 63.100 -0.264 0.000 0.837 40 P CB 0.031 31.630 31.700 -0.169 0.000 0.786 41 G N -2.573 106.065 108.800 -0.269 0.000 2.579 41 G HA2 0.524 4.484 3.960 0.000 0.000 0.292 41 G HA3 0.524 4.484 3.960 0.000 0.000 0.292 41 G C -1.468 173.159 174.900 -0.454 0.000 1.484 41 G CA -0.189 44.721 45.100 -0.317 0.000 0.813 41 G HN 0.134 nan 8.290 nan 0.000 0.515 42 A N 0.096 122.477 122.820 -0.732 0.000 2.531 42 A HA 0.541 4.861 4.320 0.000 0.000 0.236 42 A C 0.801 177.831 177.584 -0.923 0.000 1.062 42 A CA 0.966 52.040 52.037 -1.604 0.000 0.760 42 A CB -0.577 17.810 19.000 -1.022 0.000 0.995 42 A HN 1.734 nan 8.150 nan 0.000 0.501 43 F N -0.725 118.534 119.950 -1.152 0.000 2.825 43 F HA -0.231 4.296 4.527 0.000 0.000 0.358 43 F C 1.403 177.125 175.800 -0.130 0.000 0.639 43 F CA 1.463 59.274 58.000 -0.316 0.000 1.153 43 F CB -2.484 36.414 39.000 -0.169 0.000 1.610 43 F HN 0.877 nan 8.300 nan 0.000 0.305 44 T N 0.424 114.974 114.554 -0.006 0.000 2.832 44 T HA 0.571 4.921 4.350 0.000 0.000 0.296 44 T C -1.590 173.139 174.700 0.048 0.000 0.968 44 T CA -1.354 60.820 62.100 0.122 0.000 1.107 44 T CB 1.945 70.962 68.868 0.248 0.000 0.916 44 T HN 0.028 nan 8.240 nan 0.000 0.517 45 P HA 0.600 nan 4.420 nan 0.000 0.276 45 P C 0.198 177.563 177.300 0.109 0.000 1.252 45 P CA 0.000 63.142 63.100 0.069 0.000 0.802 45 P CB 0.666 32.413 31.700 0.079 0.000 1.035 46 G N -0.166 108.692 108.800 0.097 0.000 3.187 46 G HA2 0.034 3.994 3.960 0.000 0.000 0.682 46 G HA3 0.034 3.994 3.960 0.000 0.000 0.682 46 G C -0.456 174.529 174.900 0.140 0.000 1.266 46 G CA -0.653 44.518 45.100 0.118 0.000 0.902 46 G HN 0.676 nan 8.290 nan 0.000 0.589 47 c N 2.042 120.701 118.600 0.099 0.000 3.004 47 c HA -0.169 4.401 4.570 0.000 0.000 0.267 47 c C 2.424 176.576 174.090 0.103 0.000 1.211 47 c CA 0.756 57.136 56.329 0.087 0.000 2.485 47 c CB -2.627 39.933 42.510 0.083 0.000 1.539 47 c HN 1.473 nan 8.230 nan 0.000 0.462 48 S N 1.071 116.814 115.700 0.072 0.000 2.381 48 S HA -0.264 4.206 4.470 0.000 0.000 0.230 48 S C 2.013 176.628 174.600 0.026 0.000 1.052 48 S CA 2.216 60.451 58.200 0.058 0.000 1.068 48 S CB -0.090 63.121 63.200 0.019 0.000 0.918 48 S HN 0.874 nan 8.310 nan 0.000 0.448 49 K N 0.276 120.656 120.400 -0.032 0.000 2.218 49 K HA -0.095 4.225 4.320 0.000 0.000 0.205 49 K C 1.593 178.057 176.600 -0.227 0.000 1.046 49 K CA 1.580 57.785 56.287 -0.135 0.000 0.933 49 K CB -0.246 32.175 32.500 -0.131 0.000 0.728 49 K HN 0.575 nan 8.250 nan 0.000 0.454 50 T N -2.245 112.260 114.554 -0.082 0.000 3.266 50 T HA 0.154 4.504 4.350 0.000 0.000 0.278 50 T C 0.023 174.810 174.700 0.144 0.000 1.010 50 T CA -0.630 61.444 62.100 -0.044 0.000 0.909 50 T CB 0.018 68.888 68.868 0.004 0.000 1.122 50 T HN 0.046 nan 8.240 nan 0.000 0.536 51 H N 0.102 119.240 119.070 0.113 0.000 2.858 51 H HA 0.495 5.051 4.556 -0.000 0.000 0.318 51 H C 0.922 176.378 175.328 0.213 0.000 1.419 51 H CA -1.122 55.069 56.048 0.238 0.000 1.373 51 H CB 1.791 31.670 29.762 0.195 0.000 1.915 51 H HN 0.064 nan 8.280 nan 0.000 0.704 52 L N 2.218 123.768 121.223 0.546 0.000 1.978 52 L HA -0.120 4.220 4.340 0.000 0.000 0.218 52 L C -1.045 175.776 176.870 -0.082 0.000 1.075 52 L CA 1.989 56.877 54.840 0.080 0.000 0.767 52 L CB -1.665 40.065 42.059 -0.549 0.000 0.890 52 L HN 0.503 nan 8.230 nan 0.000 0.434 53 P HA -0.155 nan 4.420 nan 0.000 0.216 53 P C 1.630 178.881 177.300 -0.082 0.000 1.157 53 P CA 2.026 65.015 63.100 -0.184 0.000 0.880 53 P CB -0.451 31.165 31.700 -0.141 0.000 0.791 54 G N -1.493 107.261 108.800 -0.077 0.000 2.433 54 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 54 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 54 G C 1.276 176.037 174.900 -0.232 0.000 1.186 54 G CA 0.449 45.447 45.100 -0.171 0.000 0.779 54 G HN 0.164 nan 8.290 nan 0.000 0.543 55 F N 0.358 120.166 119.950 -0.238 0.000 2.216 55 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 55 F C 2.815 178.543 175.800 -0.120 0.000 1.085 55 F CA 0.632 58.485 58.000 -0.246 0.000 1.326 55 F CB -0.262 38.491 39.000 -0.412 0.000 1.027 55 F HN -0.018 nan 8.300 nan 0.000 0.497 56 V N -0.333 119.619 119.914 0.064 0.000 2.358 56 V HA -0.229 3.891 4.120 0.000 0.000 0.246 56 V C 2.512 178.603 176.094 -0.005 0.000 1.047 56 V CA 1.876 64.188 62.300 0.020 0.000 1.035 56 V CB -0.393 31.418 31.823 -0.019 0.000 0.658 56 V HN 0.265 nan 8.190 nan 0.000 0.452 57 E N 0.052 120.232 120.200 -0.034 0.000 2.058 57 E HA -0.235 4.115 4.350 0.000 0.000 0.194 57 E C 2.058 178.626 176.600 -0.053 0.000 0.997 57 E CA 1.349 57.722 56.400 -0.045 0.000 0.801 57 E CB -0.094 29.566 29.700 -0.066 0.000 0.746 57 E HN 0.507 nan 8.360 nan 0.000 0.450 58 Q N -0.616 119.135 119.800 -0.081 0.000 2.365 58 Q HA 0.151 4.491 4.340 0.000 0.000 0.203 58 Q C 1.597 177.579 176.000 -0.030 0.000 0.929 58 Q CA 0.511 56.263 55.803 -0.085 0.000 0.948 58 Q CB 0.410 29.044 28.738 -0.173 0.000 1.043 58 Q HN 0.273 nan 8.270 nan 0.000 0.505 59 A N 1.177 123.997 122.820 0.001 0.000 1.873 59 A HA -0.257 4.063 4.320 0.000 0.000 0.218 59 A C 1.937 179.531 177.584 0.016 0.000 1.193 59 A CA 1.835 53.889 52.037 0.029 0.000 0.629 59 A CB -0.284 18.734 19.000 0.029 0.000 0.826 59 A HN 0.305 nan 8.150 nan 0.000 0.447 60 E N -0.077 120.124 120.200 0.002 0.000 2.110 60 E HA 0.002 4.352 4.350 0.000 0.000 0.193 60 E C 2.199 178.797 176.600 -0.002 0.000 0.988 60 E CA 1.208 57.608 56.400 0.000 0.000 0.804 60 E CB -0.416 29.282 29.700 -0.004 0.000 0.745 60 E HN 0.607 nan 8.360 nan 0.000 0.458 61 A N 0.650 123.464 122.820 -0.011 0.000 1.902 61 A HA -0.157 4.163 4.320 0.000 0.000 0.217 61 A C 2.154 179.734 177.584 -0.005 0.000 1.181 61 A CA 1.161 53.189 52.037 -0.015 0.000 0.623 61 A CB -0.615 18.366 19.000 -0.032 0.000 0.818 61 A HN 0.188 nan 8.150 nan 0.000 0.443 62 L N -0.982 120.244 121.223 0.005 0.000 2.109 62 L HA -0.150 4.190 4.340 0.000 0.000 0.207 62 L C 2.502 179.390 176.870 0.030 0.000 1.086 62 L CA 1.543 56.399 54.840 0.026 0.000 0.760 62 L CB -0.371 41.723 42.059 0.058 0.000 0.910 62 L HN 0.313 nan 8.230 nan 0.000 0.437 63 K N 0.211 120.626 120.400 0.025 0.000 2.148 63 K HA -0.069 4.251 4.320 0.000 0.000 0.204 63 K C 2.211 178.820 176.600 0.014 0.000 1.050 63 K CA 1.093 57.393 56.287 0.021 0.000 0.942 63 K CB -0.242 32.267 32.500 0.015 0.000 0.724 63 K HN 0.250 nan 8.250 nan 0.000 0.446 64 A N 1.763 124.589 122.820 0.009 0.000 2.024 64 A HA -0.160 4.160 4.320 0.000 0.000 0.220 64 A C 1.536 179.125 177.584 0.008 0.000 1.164 64 A CA 1.412 53.453 52.037 0.006 0.000 0.643 64 A CB -0.112 18.888 19.000 0.001 0.000 0.806 64 A HN 0.078 nan 8.150 nan 0.000 0.451 65 K N -1.227 119.181 120.400 0.012 0.000 2.417 65 K HA 0.194 4.514 4.320 0.000 0.000 0.196 65 K C 1.048 177.661 176.600 0.021 0.000 1.023 65 K CA 0.687 56.983 56.287 0.015 0.000 1.122 65 K CB -0.049 32.462 32.500 0.017 0.000 0.850 65 K HN 0.755 nan 8.250 nan 0.000 0.521 66 G N 1.010 109.823 108.800 0.022 0.000 2.157 66 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 66 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 66 G C 0.168 175.090 174.900 0.036 0.000 0.982 66 G CA 0.017 45.132 45.100 0.025 0.000 0.650 66 G HN 0.128 nan 8.290 nan 0.000 0.527 67 V N 1.637 121.577 119.914 0.044 0.000 2.446 67 V HA 0.152 4.272 4.120 0.000 0.000 0.276 67 V C 1.497 177.619 176.094 0.047 0.000 1.030 67 V CA 0.930 63.267 62.300 0.062 0.000 1.033 67 V CB 1.258 33.130 31.823 0.081 0.000 0.993 67 V HN 0.520 nan 8.190 nan 0.000 0.477 68 Q N 3.365 123.190 119.800 0.041 0.000 2.250 68 Q HA 0.151 4.491 4.340 0.000 0.000 0.200 68 Q C 0.444 176.434 176.000 -0.016 0.000 0.941 68 Q CA 0.656 56.465 55.803 0.010 0.000 0.872 68 Q CB 1.104 29.843 28.738 0.001 0.000 0.965 68 Q HN 0.587 nan 8.270 nan 0.000 0.480 69 V N 0.759 120.664 119.914 -0.016 0.000 2.588 69 V HA 0.397 4.517 4.120 0.000 0.000 0.304 69 V C -1.294 174.808 176.094 0.012 0.000 1.042 69 V CA -0.695 61.556 62.300 -0.081 0.000 0.877 69 V CB 1.994 33.641 31.823 -0.293 0.000 0.996 69 V HN -0.166 nan 8.190 nan 0.000 0.425 70 V N 6.924 126.845 119.914 0.012 0.000 2.378 70 V HA 0.871 4.991 4.120 0.000 0.000 0.288 70 V C 0.360 176.453 176.094 -0.002 0.000 1.016 70 V CA 0.070 62.417 62.300 0.079 0.000 0.840 70 V CB 1.179 33.081 31.823 0.131 0.000 0.994 70 V HN 1.152 nan 8.190 nan 0.000 0.431 71 A N 3.810 126.613 122.820 -0.028 0.000 2.374 71 A HA 0.804 5.124 4.320 0.000 0.000 0.317 71 A C -0.670 176.595 177.584 -0.531 0.000 1.094 71 A CA -0.516 51.404 52.037 -0.195 0.000 0.765 71 A CB 1.753 20.664 19.000 -0.148 0.000 1.268 71 A HN 0.945 nan 8.150 nan 0.000 0.438 72 C N 3.190 122.052 119.300 -0.730 0.000 2.408 72 C HA 0.782 5.242 4.460 0.000 0.000 0.321 72 C C -1.161 173.430 174.990 -0.665 0.000 1.245 72 C CA -0.581 57.657 59.018 -1.300 0.000 1.523 72 C CB 0.181 27.092 27.740 -1.380 0.000 2.178 72 C HN 0.929 nan 8.230 nan 0.000 0.488 73 L N 5.937 126.776 121.223 -0.641 0.000 2.329 73 L HA 0.858 5.198 4.340 0.000 0.000 0.279 73 L C 0.050 176.772 176.870 -0.248 0.000 1.014 73 L CA 0.705 55.332 54.840 -0.356 0.000 0.814 73 L CB 2.017 43.864 42.059 -0.354 0.000 1.257 73 L HN 0.973 nan 8.230 nan 0.000 0.424 74 S N 2.488 118.111 115.700 -0.128 0.000 2.579 74 S HA 0.653 5.123 4.470 0.000 0.000 0.272 74 S C -1.042 173.521 174.600 -0.060 0.000 1.141 74 S CA -0.892 57.243 58.200 -0.107 0.000 0.843 74 S CB 1.467 64.582 63.200 -0.142 0.000 1.122 74 S HN 0.292 nan 8.310 nan 0.000 0.468 75 V N 2.650 122.522 119.914 -0.070 0.000 2.338 75 V HA 0.441 4.561 4.120 0.000 0.000 0.255 75 V C -0.238 175.828 176.094 -0.046 0.000 1.082 75 V CA 0.029 62.308 62.300 -0.035 0.000 0.951 75 V CB -1.153 30.650 31.823 -0.033 0.000 1.102 75 V HN 0.880 nan 8.190 nan 0.000 0.489 76 N N 1.920 120.614 118.700 -0.010 0.000 2.927 76 N HA 0.398 5.138 4.740 0.000 0.000 0.248 76 N C -1.368 174.160 175.510 0.031 0.000 1.443 76 N CA -0.981 52.071 53.050 0.004 0.000 0.870 76 N CB 1.781 40.258 38.487 -0.018 0.000 1.444 76 N HN 0.698 nan 8.380 nan 0.000 0.519 77 D N -0.408 120.015 120.400 0.038 0.000 2.344 77 D HA 0.409 5.049 4.640 0.000 0.000 0.244 77 D C 0.499 176.789 176.300 -0.018 0.000 1.134 77 D CA -0.692 53.307 54.000 -0.002 0.000 0.930 77 D CB 0.855 41.680 40.800 0.042 0.000 1.175 77 D HN 0.527 nan 8.370 nan 0.000 0.437 78 A N 0.462 123.186 122.820 -0.160 0.000 2.119 78 A HA 0.004 4.324 4.320 0.000 0.000 0.217 78 A C 1.570 179.094 177.584 -0.101 0.000 1.153 78 A CA 0.374 52.332 52.037 -0.131 0.000 0.692 78 A CB -0.876 18.009 19.000 -0.192 0.000 0.799 78 A HN 0.557 nan 8.150 nan 0.000 0.458 79 F N -0.119 119.855 119.950 0.040 0.000 2.075 79 F HA -0.154 4.373 4.527 0.000 0.000 0.297 79 F C 2.460 178.322 175.800 0.103 0.000 1.113 79 F CA 1.489 59.522 58.000 0.057 0.000 1.218 79 F CB -1.062 37.959 39.000 0.037 0.000 0.984 79 F HN 0.032 nan 8.300 nan 0.000 0.472 80 V N 0.152 120.250 119.914 0.307 0.000 2.343 80 V HA -0.304 3.816 4.120 0.000 0.000 0.247 80 V C 2.567 178.828 176.094 0.278 0.000 1.051 80 V CA 2.410 64.880 62.300 0.283 0.000 1.036 80 V CB -1.411 30.543 31.823 0.218 0.000 0.654 80 V HN 0.584 nan 8.190 nan 0.000 0.451 81 T N -1.512 113.168 114.554 0.209 0.000 2.821 81 T HA -0.074 4.276 4.350 0.000 0.000 0.267 81 T C 1.956 176.803 174.700 0.244 0.000 1.046 81 T CA 1.470 63.730 62.100 0.266 0.000 1.139 81 T CB -0.715 68.270 68.868 0.196 0.000 0.871 81 T HN 0.466 nan 8.240 nan 0.000 0.454 82 G N 1.177 110.085 108.800 0.179 0.000 2.408 82 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 82 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 82 G C 1.706 176.705 174.900 0.166 0.000 1.150 82 G CA 0.450 45.634 45.100 0.140 0.000 0.776 82 G HN 0.437 nan 8.290 nan 0.000 0.542 83 E N -0.153 120.190 120.200 0.239 0.000 2.072 83 E HA -0.107 4.243 4.350 0.000 0.000 0.191 83 E C 2.017 178.808 176.600 0.319 0.000 0.985 83 E CA 0.611 57.176 56.400 0.275 0.000 0.801 83 E CB -0.387 29.515 29.700 0.338 0.000 0.750 83 E HN 0.568 nan 8.360 nan 0.000 0.452 84 W N 1.980 123.294 121.300 0.022 0.000 2.317 84 W HA -0.168 4.492 4.660 0.000 0.000 0.318 84 W C 2.349 178.801 176.519 -0.112 0.000 1.227 84 W CA 2.431 59.546 57.345 -0.384 0.000 1.269 84 W CB -1.042 28.062 29.460 -0.593 0.000 1.155 84 W HN 0.102 nan 8.180 nan 0.000 0.484 85 G N 0.171 108.925 108.800 -0.076 0.000 2.476 85 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 85 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 85 G C 1.696 176.543 174.900 -0.088 0.000 1.164 85 G CA 1.310 46.300 45.100 -0.184 0.000 0.768 85 G HN 0.332 nan 8.290 nan 0.000 0.560 86 R N 0.397 120.893 120.500 -0.007 0.000 2.092 86 R HA 0.080 4.420 4.340 0.000 0.000 0.231 86 R C 3.048 179.339 176.300 -0.015 0.000 1.119 86 R CA 0.969 57.074 56.100 0.007 0.000 0.970 86 R CB -0.373 29.955 30.300 0.046 0.000 0.864 86 R HN 0.350 nan 8.270 nan 0.000 0.440 87 A N 0.758 123.565 122.820 -0.021 0.000 1.940 87 A HA -0.177 4.143 4.320 0.000 0.000 0.219 87 A C 1.276 178.681 177.584 -0.299 0.000 1.176 87 A CA 1.380 53.351 52.037 -0.109 0.000 0.631 87 A CB -0.419 18.570 19.000 -0.018 0.000 0.814 87 A HN 0.342 nan 8.150 nan 0.000 0.446 88 H N -0.898 118.120 119.070 -0.087 0.000 2.520 88 H HA 0.173 4.729 4.556 -0.000 0.000 0.284 88 H C -0.352 174.922 175.328 -0.090 0.000 1.037 88 H CA 0.235 56.216 56.048 -0.112 0.000 1.168 88 H CB 0.090 29.711 29.762 -0.234 0.000 1.497 88 H HN 0.478 nan 8.280 nan 0.000 0.547 89 K N 0.471 120.873 120.400 0.003 0.000 3.419 89 K HA -0.180 4.140 4.320 0.000 0.000 0.272 89 K C 0.720 177.314 176.600 -0.010 0.000 0.973 89 K CA 0.460 56.746 56.287 -0.001 0.000 0.749 89 K CB -1.244 31.260 32.500 0.008 0.000 1.403 89 K HN 0.402 nan 8.250 nan 0.000 0.456 90 A N 0.547 123.347 122.820 -0.034 0.000 2.195 90 A HA 0.023 4.343 4.320 0.000 0.000 0.210 90 A C 0.260 177.819 177.584 -0.041 0.000 1.165 90 A CA 0.125 52.130 52.037 -0.053 0.000 0.806 90 A CB 0.114 19.046 19.000 -0.114 0.000 0.847 90 A HN 0.477 nan 8.150 nan 0.000 0.482 91 E N -0.177 120.004 120.200 -0.031 0.000 2.694 91 E HA 0.310 4.660 4.350 0.000 0.000 0.250 91 E C 1.208 177.795 176.600 -0.021 0.000 0.963 91 E CA 1.166 57.552 56.400 -0.025 0.000 0.949 91 E CB -0.387 29.304 29.700 -0.015 0.000 0.911 91 E HN 0.688 nan 8.360 nan 0.000 0.500 92 G N 2.867 111.652 108.800 -0.025 0.000 2.205 92 G HA2 -0.405 3.555 3.960 0.000 0.000 0.261 92 G HA3 -0.405 3.555 3.960 0.000 0.000 0.261 92 G C 0.905 175.794 174.900 -0.017 0.000 0.980 92 G CA 0.702 45.790 45.100 -0.021 0.000 0.632 92 G HN 0.501 nan 8.290 nan 0.000 0.533 93 K N -1.159 119.231 120.400 -0.017 0.000 2.325 93 K HA 0.489 4.809 4.320 0.000 0.000 0.203 93 K C 0.276 176.880 176.600 0.006 0.000 1.128 93 K CA 0.971 57.256 56.287 -0.002 0.000 0.931 93 K CB 1.227 33.727 32.500 0.002 0.000 1.125 93 K HN 0.261 nan 8.250 nan 0.000 0.487 94 V N 3.244 123.149 119.914 -0.015 0.000 2.623 94 V HA 0.309 4.429 4.120 0.000 0.000 0.304 94 V C -0.880 175.168 176.094 -0.078 0.000 1.054 94 V CA -1.126 61.161 62.300 -0.021 0.000 0.882 94 V CB 1.865 33.695 31.823 0.012 0.000 1.002 94 V HN 0.170 nan 8.190 nan 0.000 0.424 95 R N 4.392 124.831 120.500 -0.102 0.000 2.298 95 R HA 0.426 4.766 4.340 0.000 0.000 0.310 95 R C -0.962 175.241 176.300 -0.161 0.000 1.068 95 R CA -0.599 55.426 56.100 -0.125 0.000 0.957 95 R CB 0.879 31.092 30.300 -0.144 0.000 1.003 95 R HN 0.403 nan 8.270 nan 0.000 0.454 96 L N 5.637 126.782 121.223 -0.130 0.000 2.261 96 L HA 0.369 4.709 4.340 0.000 0.000 0.289 96 L C 0.167 176.992 176.870 -0.075 0.000 1.059 96 L CA -0.107 54.667 54.840 -0.110 0.000 0.816 96 L CB 0.408 42.437 42.059 -0.050 0.000 1.191 96 L HN 0.402 nan 8.230 nan 0.000 0.431 97 L N 3.567 124.724 121.223 -0.111 0.000 2.298 97 L HA 0.578 4.918 4.340 0.000 0.000 0.284 97 L C 0.393 177.232 176.870 -0.051 0.000 1.013 97 L CA -0.529 54.252 54.840 -0.098 0.000 0.824 97 L CB 1.766 43.725 42.059 -0.166 0.000 1.221 97 L HN 0.621 nan 8.230 nan 0.000 0.418 98 A N 1.865 124.698 122.820 0.022 0.000 2.289 98 A HA 0.412 4.732 4.320 0.000 0.000 0.298 98 A C -0.441 177.216 177.584 0.121 0.000 1.208 98 A CA -0.298 51.785 52.037 0.076 0.000 0.845 98 A CB 0.490 19.556 19.000 0.111 0.000 1.125 98 A HN 0.684 nan 8.150 nan 0.000 0.517 99 D N 3.817 124.265 120.400 0.081 0.000 2.456 99 D HA 0.293 4.933 4.640 0.000 0.000 0.287 99 D C -1.674 174.695 176.300 0.116 0.000 1.186 99 D CA -1.786 52.273 54.000 0.099 0.000 0.916 99 D CB 1.037 41.868 40.800 0.052 0.000 1.029 99 D HN 0.216 nan 8.370 nan 0.000 0.498 100 P HA -0.117 nan 4.420 nan 0.000 0.218 100 P C 1.122 178.468 177.300 0.077 0.000 1.149 100 P CA 1.136 64.290 63.100 0.091 0.000 0.817 100 P CB -0.031 31.705 31.700 0.061 0.000 0.785 101 T N -5.173 109.440 114.554 0.098 0.000 3.129 101 T HA 0.329 4.679 4.350 0.000 0.000 0.251 101 T C 1.395 176.133 174.700 0.063 0.000 1.117 101 T CA 0.428 62.571 62.100 0.073 0.000 1.034 101 T CB -1.101 67.813 68.868 0.076 0.000 0.968 101 T HN 0.239 nan 8.240 nan 0.000 0.526 102 G N 0.989 109.832 108.800 0.071 0.000 2.221 102 G HA2 -0.158 3.802 3.960 0.000 0.000 0.265 102 G HA3 -0.158 3.802 3.960 0.000 0.000 0.265 102 G C 1.054 176.000 174.900 0.076 0.000 1.041 102 G CA 0.129 45.272 45.100 0.071 0.000 0.807 102 G HN 1.001 nan 8.290 nan 0.000 0.502 103 A N -0.507 122.364 122.820 0.085 0.000 1.917 103 A HA 0.101 4.421 4.320 0.000 0.000 0.219 103 A C 1.975 179.608 177.584 0.081 0.000 1.182 103 A CA 2.234 54.313 52.037 0.069 0.000 0.633 103 A CB -0.402 18.637 19.000 0.065 0.000 0.819 103 A HN 1.275 nan 8.150 nan 0.000 0.448 104 F N 0.878 120.817 119.950 -0.017 0.000 2.113 104 F HA 0.034 4.561 4.527 0.000 0.000 0.297 104 F C 2.382 178.158 175.800 -0.040 0.000 1.103 104 F CA 1.590 59.575 58.000 -0.026 0.000 1.248 104 F CB -0.728 38.269 39.000 -0.005 0.000 0.999 104 F HN 0.213 nan 8.300 nan 0.000 0.475 105 G N 0.182 109.040 108.800 0.097 0.000 2.442 105 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 105 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 105 G C 1.739 176.570 174.900 -0.115 0.000 1.141 105 G CA 1.015 46.102 45.100 -0.022 0.000 0.763 105 G HN 0.340 nan 8.290 nan 0.000 0.554 106 K N -0.075 120.279 120.400 -0.077 0.000 2.026 106 K HA -0.051 4.269 4.320 0.000 0.000 0.208 106 K C 2.377 178.899 176.600 -0.130 0.000 1.048 106 K CA 1.287 57.527 56.287 -0.079 0.000 0.929 106 K CB -0.151 32.326 32.500 -0.039 0.000 0.713 106 K HN 0.356 nan 8.250 nan 0.000 0.439 107 E N 0.032 120.124 120.200 -0.179 0.000 2.274 107 E HA -0.108 4.242 4.350 0.000 0.000 0.194 107 E C 1.284 177.715 176.600 -0.282 0.000 0.996 107 E CA 1.360 57.638 56.400 -0.203 0.000 0.840 107 E CB 0.303 29.890 29.700 -0.188 0.000 0.772 107 E HN 0.390 nan 8.360 nan 0.000 0.491 108 T N -2.743 111.563 114.554 -0.414 0.000 3.069 108 T HA 0.038 4.388 4.350 0.000 0.000 0.252 108 T C 0.452 174.972 174.700 -0.299 0.000 1.053 108 T CA 0.412 62.248 62.100 -0.439 0.000 0.964 108 T CB 0.248 68.665 68.868 -0.751 0.000 1.005 108 T HN 0.076 nan 8.240 nan 0.000 0.532 109 D N 0.207 120.472 120.400 -0.224 0.000 2.800 109 D HA -0.138 4.502 4.640 0.000 0.000 0.232 109 D C 0.215 176.429 176.300 -0.143 0.000 1.137 109 D CA 0.383 54.295 54.000 -0.147 0.000 0.718 109 D CB -1.774 38.957 40.800 -0.116 0.000 1.084 109 D HN 0.574 nan 8.370 nan 0.000 0.432 110 L N -0.370 120.752 121.223 -0.169 0.000 2.769 110 L HA 0.288 4.628 4.340 0.000 0.000 0.240 110 L C 0.852 177.720 176.870 -0.004 0.000 1.163 110 L CA -0.321 54.443 54.840 -0.127 0.000 0.962 110 L CB 0.109 42.001 42.059 -0.278 0.000 1.258 110 L HN 0.097 nan 8.230 nan 0.000 0.513 111 L N 0.168 121.388 121.223 -0.005 0.000 2.418 111 L HA 0.270 4.610 4.340 0.000 0.000 0.265 111 L C 0.328 177.215 176.870 0.028 0.000 1.143 111 L CA -0.598 54.258 54.840 0.026 0.000 0.809 111 L CB 0.752 42.822 42.059 0.017 0.000 1.124 111 L HN -0.022 nan 8.230 nan 0.000 0.456 112 L N 0.710 121.958 121.223 0.042 0.000 2.473 112 L HA -0.000 4.340 4.340 0.000 0.000 0.265 112 L C 0.561 177.458 176.870 0.045 0.000 1.243 112 L CA -0.354 54.518 54.840 0.053 0.000 0.822 112 L CB 0.076 42.180 42.059 0.075 0.000 1.101 112 L HN 0.719 nan 8.230 nan 0.000 0.507 113 D N -0.311 120.118 120.400 0.048 0.000 2.249 113 D HA -0.068 4.572 4.640 0.000 0.000 0.269 113 D C 0.339 176.671 176.300 0.053 0.000 1.220 113 D CA -0.030 53.994 54.000 0.041 0.000 1.016 113 D CB 0.050 40.871 40.800 0.035 0.000 1.133 113 D HN 0.643 nan 8.370 nan 0.000 0.533 114 D N -2.316 118.112 120.400 0.046 0.000 2.349 114 D HA -0.033 4.607 4.640 0.000 0.000 0.214 114 D C 1.369 177.701 176.300 0.054 0.000 1.063 114 D CA 0.410 54.440 54.000 0.051 0.000 0.847 114 D CB -0.463 40.359 40.800 0.037 0.000 0.933 114 D HN 0.259 nan 8.370 nan 0.000 0.513 115 S N 0.107 115.839 115.700 0.055 0.000 2.442 115 S HA -0.076 4.394 4.470 0.000 0.000 0.236 115 S C 1.618 176.248 174.600 0.051 0.000 1.007 115 S CA 0.426 58.654 58.200 0.046 0.000 0.965 115 S CB -0.552 62.673 63.200 0.043 0.000 0.773 115 S HN 0.366 nan 8.310 nan 0.000 0.504 116 L N 0.857 122.132 121.223 0.087 0.000 2.728 116 L HA 0.303 4.643 4.340 0.000 0.000 0.238 116 L C 1.704 178.640 176.870 0.110 0.000 1.143 116 L CA -0.111 54.783 54.840 0.089 0.000 0.937 116 L CB 0.136 42.311 42.059 0.193 0.000 1.225 116 L HN 0.143 nan 8.230 nan 0.000 0.507 117 V N 0.387 120.362 119.914 0.102 0.000 2.380 117 V HA -0.318 3.802 4.120 0.000 0.000 0.251 117 V C 2.646 178.776 176.094 0.061 0.000 1.063 117 V CA 2.400 64.759 62.300 0.098 0.000 1.055 117 V CB -0.469 31.396 31.823 0.070 0.000 0.657 117 V HN 0.708 nan 8.190 nan 0.000 0.455 118 S N 0.589 116.303 115.700 0.024 0.000 2.419 118 S HA -0.134 4.336 4.470 0.000 0.000 0.233 118 S C 1.878 176.461 174.600 -0.028 0.000 1.016 118 S CA 1.727 59.927 58.200 0.000 0.000 0.974 118 S CB -0.538 62.656 63.200 -0.009 0.000 0.786 118 S HN 0.791 nan 8.310 nan 0.000 0.492 119 I N -4.254 116.270 120.570 -0.076 0.000 3.172 119 I HA 0.360 4.530 4.170 0.000 0.000 0.278 119 I C 1.604 177.615 176.117 -0.177 0.000 1.174 119 I CA 0.267 61.462 61.300 -0.175 0.000 1.445 119 I CB -0.244 37.567 38.000 -0.314 0.000 1.175 119 I HN 0.063 nan 8.210 nan 0.000 0.447 120 F N 2.356 122.316 119.950 0.016 0.000 2.569 120 F HA 0.412 4.939 4.527 0.000 0.000 0.295 120 F C 2.120 177.929 175.800 0.016 0.000 1.115 120 F CA 0.892 58.902 58.000 0.017 0.000 1.450 120 F CB 0.164 39.176 39.000 0.020 0.000 1.107 120 F HN 0.373 nan 8.300 nan 0.000 0.563 121 G N 0.293 109.202 108.800 0.181 0.000 2.213 121 G HA2 -0.264 3.696 3.960 0.000 0.000 0.226 121 G HA3 -0.264 3.696 3.960 0.000 0.000 0.226 121 G C -0.002 174.959 174.900 0.102 0.000 0.992 121 G CA 0.246 45.413 45.100 0.113 0.000 0.632 121 G HN 0.554 nan 8.290 nan 0.000 0.511 122 N N -1.552 117.227 118.700 0.131 0.000 3.179 122 N HA 0.466 5.206 4.740 0.000 0.000 0.250 122 N C -0.871 174.697 175.510 0.098 0.000 1.507 122 N CA -1.055 52.048 53.050 0.090 0.000 0.883 122 N CB 0.292 38.818 38.487 0.065 0.000 1.435 122 N HN 0.218 nan 8.380 nan 0.000 0.532 123 R N 0.339 120.876 120.500 0.062 0.000 2.210 123 R HA 0.394 4.734 4.340 0.000 0.000 0.338 123 R C -0.064 176.241 176.300 0.009 0.000 1.062 123 R CA -0.661 55.470 56.100 0.051 0.000 0.902 123 R CB 0.527 30.852 30.300 0.041 0.000 1.050 123 R HN 0.323 nan 8.270 nan 0.000 0.461 124 R N 2.084 122.560 120.500 -0.040 0.000 2.541 124 R HA 0.315 4.655 4.340 0.000 0.000 0.263 124 R C 0.336 176.604 176.300 -0.053 0.000 1.112 124 R CA -0.883 55.132 56.100 -0.141 0.000 1.170 124 R CB 0.354 30.387 30.300 -0.444 0.000 1.167 124 R HN 0.430 nan 8.270 nan 0.000 0.582 125 L N 1.818 123.020 121.223 -0.036 0.000 2.426 125 L HA 0.156 4.496 4.340 0.000 0.000 0.271 125 L C 0.779 177.696 176.870 0.078 0.000 1.169 125 L CA 0.035 54.919 54.840 0.073 0.000 0.836 125 L CB 0.300 42.449 42.059 0.150 0.000 1.112 125 L HN 0.253 nan 8.230 nan 0.000 0.465 126 K N 2.415 122.900 120.400 0.142 0.000 2.397 126 K HA 0.128 4.448 4.320 0.000 0.000 0.265 126 K C -0.120 176.608 176.600 0.214 0.000 0.982 126 K CA -0.241 56.141 56.287 0.159 0.000 0.931 126 K CB 0.255 32.850 32.500 0.159 0.000 0.943 126 K HN 0.420 nan 8.250 nan 0.000 0.501 127 R N 2.005 122.600 120.500 0.157 0.000 2.401 127 R HA 0.176 4.516 4.340 0.000 0.000 0.299 127 R C -0.505 175.942 176.300 0.245 0.000 1.064 127 R CA 0.098 56.278 56.100 0.132 0.000 1.000 127 R CB -0.045 30.315 30.300 0.099 0.000 0.973 127 R HN 0.502 nan 8.270 nan 0.000 0.438 128 F N -1.014 119.003 119.950 0.112 0.000 2.686 128 F HA 0.618 5.145 4.527 -0.000 0.000 0.311 128 F C -1.165 174.736 175.800 0.169 0.000 1.128 128 F CA -1.080 56.990 58.000 0.116 0.000 0.946 128 F CB 1.545 40.600 39.000 0.092 0.000 1.336 128 F HN 0.393 nan 8.300 nan 0.000 0.457 129 S N 1.968 117.894 115.700 0.376 0.000 2.541 129 S HA 0.854 5.324 4.470 0.000 0.000 0.271 129 S C -1.156 173.655 174.600 0.351 0.000 1.133 129 S CA -0.849 57.526 58.200 0.291 0.000 0.876 129 S CB 1.770 65.129 63.200 0.266 0.000 1.105 129 S HN 1.145 nan 8.310 nan 0.000 0.470 130 M N 0.856 120.626 119.600 0.284 0.000 2.550 130 M HA 0.768 5.248 4.480 0.000 0.000 0.292 130 M C -1.599 174.761 176.300 0.099 0.000 1.221 130 M CA -1.082 54.324 55.300 0.176 0.000 0.873 130 M CB 1.989 34.681 32.600 0.153 0.000 1.727 130 M HN 0.326 nan 8.290 nan 0.000 0.459 131 V N 2.481 122.432 119.914 0.061 0.000 2.439 131 V HA 0.602 4.722 4.120 0.000 0.000 0.282 131 V C -0.380 175.706 176.094 -0.014 0.000 1.039 131 V CA -0.632 61.694 62.300 0.042 0.000 0.913 131 V CB 1.555 33.409 31.823 0.051 0.000 0.983 131 V HN 0.712 nan 8.190 nan 0.000 0.460 132 V N 4.912 124.800 119.914 -0.044 0.000 2.487 132 V HA 0.487 4.607 4.120 0.000 0.000 0.298 132 V C -0.383 175.715 176.094 0.007 0.000 1.028 132 V CA -0.630 61.605 62.300 -0.108 0.000 0.860 132 V CB 1.585 33.151 31.823 -0.428 0.000 0.991 132 V HN 0.898 nan 8.190 nan 0.000 0.427 133 Q N 2.163 121.969 119.800 0.011 0.000 2.341 133 Q HA 0.333 4.673 4.340 0.000 0.000 0.268 133 Q C -0.315 175.713 176.000 0.046 0.000 1.013 133 Q CA -0.545 55.284 55.803 0.043 0.000 0.798 133 Q CB 1.381 30.138 28.738 0.031 0.000 1.253 133 Q HN 0.876 nan 8.270 nan 0.000 0.457 134 D N 2.299 122.743 120.400 0.073 0.000 2.701 134 D HA -0.226 4.414 4.640 0.000 0.000 0.235 134 D C 0.667 177.005 176.300 0.064 0.000 1.155 134 D CA 1.902 55.943 54.000 0.068 0.000 0.649 134 D CB -0.980 39.845 40.800 0.042 0.000 1.050 134 D HN 1.055 nan 8.370 nan 0.000 0.425 135 G N -1.496 107.352 108.800 0.079 0.000 2.176 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 135 G C 0.273 175.171 174.900 -0.003 0.000 0.979 135 G CA 0.224 45.355 45.100 0.053 0.000 0.641 135 G HN 0.510 nan 8.290 nan 0.000 0.530 136 I N 1.426 121.989 120.570 -0.011 0.000 2.377 136 I HA 0.399 4.569 4.170 0.000 0.000 0.293 136 I C 0.888 176.980 176.117 -0.043 0.000 0.987 136 I CA -1.141 60.145 61.300 -0.023 0.000 1.185 136 I CB 1.605 39.600 38.000 -0.008 0.000 1.341 136 I HN -0.129 nan 8.210 nan 0.000 0.455 137 V N 7.772 127.657 119.914 -0.048 0.000 2.479 137 V HA 0.102 4.222 4.120 0.000 0.000 0.281 137 V C 1.348 177.428 176.094 -0.024 0.000 1.031 137 V CA -0.023 62.249 62.300 -0.046 0.000 1.038 137 V CB 0.299 32.095 31.823 -0.045 0.000 0.981 137 V HN 0.703 nan 8.190 nan 0.000 0.478 138 K N 3.252 123.644 120.400 -0.013 0.000 2.350 138 K HA 0.442 4.762 4.320 0.000 0.000 0.196 138 K C 0.465 177.070 176.600 0.008 0.000 1.084 138 K CA 0.709 56.995 56.287 -0.000 0.000 0.967 138 K CB 1.090 33.594 32.500 0.007 0.000 0.950 138 K HN 0.688 nan 8.250 nan 0.000 0.512 139 A N 1.263 124.093 122.820 0.016 0.000 2.486 139 A HA 0.665 4.985 4.320 0.000 0.000 0.300 139 A C -1.793 175.818 177.584 0.045 0.000 1.048 139 A CA -0.638 51.416 52.037 0.029 0.000 0.696 139 A CB 1.514 20.537 19.000 0.038 0.000 1.278 139 A HN 0.087 nan 8.150 nan 0.000 0.405 140 L N 2.413 123.664 121.223 0.047 0.000 2.491 140 L HA 0.523 4.863 4.340 0.000 0.000 0.267 140 L C -1.647 175.271 176.870 0.080 0.000 0.971 140 L CA -0.374 54.507 54.840 0.067 0.000 0.857 140 L CB 1.631 43.700 42.059 0.017 0.000 1.226 140 L HN 0.654 nan 8.230 nan 0.000 0.408 141 N N 4.595 123.374 118.700 0.131 0.000 2.408 141 N HA 0.585 5.325 4.740 0.000 0.000 0.280 141 N C -1.189 174.422 175.510 0.168 0.000 1.002 141 N CA -0.359 52.765 53.050 0.123 0.000 0.907 141 N CB 2.739 41.297 38.487 0.119 0.000 1.161 141 N HN 0.340 nan 8.380 nan 0.000 0.488 142 V N 1.335 121.323 119.914 0.122 0.000 2.540 142 V HA 0.179 4.299 4.120 0.000 0.000 0.302 142 V C 0.198 176.359 176.094 0.111 0.000 1.035 142 V CA -0.832 61.552 62.300 0.139 0.000 0.873 142 V CB 2.010 33.883 31.823 0.082 0.000 0.992 142 V HN 0.533 nan 8.190 nan 0.000 0.428 143 E N 6.096 126.372 120.200 0.127 0.000 2.292 143 E HA 0.269 4.619 4.350 0.000 0.000 0.265 143 E C -2.305 174.341 176.600 0.077 0.000 1.093 143 E CA -0.927 55.531 56.400 0.097 0.000 0.922 143 E CB 0.572 30.334 29.700 0.104 0.000 1.001 143 E HN 0.465 nan 8.360 nan 0.000 0.444 144 P HA 0.204 nan 4.420 nan 0.000 0.276 144 P C -0.747 176.581 177.300 0.047 0.000 1.261 144 P CA -0.475 62.654 63.100 0.048 0.000 0.800 144 P CB 0.698 32.421 31.700 0.038 0.000 1.066 145 D N -1.188 119.236 120.400 0.041 0.000 2.388 145 D HA 0.507 5.147 4.640 0.000 0.000 0.254 145 D C 1.065 177.385 176.300 0.034 0.000 1.111 145 D CA 0.546 54.570 54.000 0.040 0.000 0.993 145 D CB 0.932 41.755 40.800 0.037 0.000 1.118 145 D HN 0.614 nan 8.370 nan 0.000 0.502 146 G N 0.002 108.821 108.800 0.033 0.000 2.578 146 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 146 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 146 G C 0.699 175.618 174.900 0.031 0.000 1.176 146 G CA 1.308 46.425 45.100 0.028 0.000 0.968 146 G HN 1.371 nan 8.290 nan 0.000 0.583 147 T N -2.711 111.860 114.554 0.028 0.000 9.777 147 T HA 0.083 4.433 4.350 0.000 0.000 0.380 147 T C 2.502 177.220 174.700 0.030 0.000 1.708 147 T CA 2.348 64.466 62.100 0.030 0.000 2.643 147 T CB -1.763 67.126 68.868 0.036 0.000 2.761 147 T HN 3.138 nan 8.240 nan 0.000 1.136 148 G N 1.990 110.808 108.800 0.030 0.000 2.412 148 G HA2 -0.106 3.854 3.960 0.000 0.000 0.297 148 G HA3 -0.106 3.854 3.960 0.000 0.000 0.297 148 G C 0.640 175.560 174.900 0.032 0.000 0.965 148 G CA 0.602 45.719 45.100 0.029 0.000 1.134 148 G HN 1.931 nan 8.290 nan 0.000 0.511 149 L N -2.269 118.978 121.223 0.040 0.000 4.179 149 L HA -0.230 4.110 4.340 0.000 0.000 0.418 149 L C 1.352 178.248 176.870 0.042 0.000 1.168 149 L CA 1.240 56.108 54.840 0.046 0.000 0.972 149 L CB -2.324 39.762 42.059 0.045 0.000 2.005 149 L HN 0.907 nan 8.230 nan 0.000 0.935 150 T N -2.953 111.623 114.554 0.036 0.000 2.837 150 T HA 0.570 4.920 4.350 0.000 0.000 0.285 150 T C 0.486 175.205 174.700 0.032 0.000 0.984 150 T CA -0.835 61.284 62.100 0.031 0.000 1.049 150 T CB 1.671 70.553 68.868 0.023 0.000 0.947 150 T HN 0.242 nan 8.240 nan 0.000 0.472 151 c N 1.549 120.166 118.600 0.029 0.000 2.470 151 c HA 0.579 5.149 4.570 0.000 0.000 0.350 151 c C 1.540 175.637 174.090 0.012 0.000 1.341 151 c CA -0.492 55.852 56.329 0.025 0.000 2.440 151 c CB 0.141 42.664 42.510 0.023 0.000 2.295 151 c HN 1.147 nan 8.230 nan 0.000 0.645 152 S N -0.281 115.420 115.700 0.002 0.000 3.521 152 S HA -0.157 4.313 4.470 0.000 0.000 0.328 152 S C 0.668 175.267 174.600 -0.002 0.000 1.165 152 S CA 0.692 58.886 58.200 -0.010 0.000 0.941 152 S CB -1.588 61.602 63.200 -0.016 0.000 0.951 152 S HN 0.642 nan 8.310 nan 0.000 0.539 153 L N -0.361 120.866 121.223 0.008 0.000 1.970 153 L HA 0.235 4.575 4.340 0.000 0.000 0.212 153 L C 1.451 178.327 176.870 0.009 0.000 1.071 153 L CA 2.159 57.007 54.840 0.012 0.000 0.751 153 L CB -1.416 40.656 42.059 0.022 0.000 0.889 153 L HN 0.611 nan 8.230 nan 0.000 0.432 154 A N -0.423 122.402 122.820 0.009 0.000 2.322 154 A HA 0.719 5.039 4.320 0.000 0.000 0.327 154 A C -2.186 175.395 177.584 -0.004 0.000 1.134 154 A CA -1.276 50.767 52.037 0.009 0.000 0.831 154 A CB -0.283 18.731 19.000 0.022 0.000 1.288 154 A HN 0.186 nan 8.150 nan 0.000 0.472 155 P HA 0.034 nan 4.420 nan 0.000 0.266 155 P C -0.452 176.833 177.300 -0.026 0.000 1.195 155 P CA -0.062 63.030 63.100 -0.013 0.000 0.768 155 P CB 0.197 31.895 31.700 -0.004 0.000 0.838 156 N N 1.202 119.872 118.700 -0.049 0.000 2.479 156 N HA -0.033 4.707 4.740 0.000 0.000 0.257 156 N C 1.343 176.821 175.510 -0.053 0.000 1.232 156 N CA -0.347 52.652 53.050 -0.085 0.000 0.920 156 N CB 0.243 38.660 38.487 -0.118 0.000 1.105 156 N HN 0.346 nan 8.380 nan 0.000 0.444 157 I N 3.782 124.320 120.570 -0.054 0.000 2.335 157 I HA -0.177 3.993 4.170 0.000 0.000 0.251 157 I C 1.705 177.824 176.117 0.004 0.000 1.129 157 I CA 1.136 62.443 61.300 0.012 0.000 1.402 157 I CB -0.267 37.784 38.000 0.084 0.000 1.069 157 I HN 0.752 nan 8.210 nan 0.000 0.424 158 I N -0.165 120.385 120.570 -0.034 0.000 2.361 158 I HA -0.299 3.871 4.170 0.000 0.000 0.251 158 I C 2.452 178.561 176.117 -0.014 0.000 1.133 158 I CA 1.612 62.897 61.300 -0.024 0.000 1.413 158 I CB -0.181 37.788 38.000 -0.052 0.000 1.073 158 I HN 0.456 nan 8.210 nan 0.000 0.424 159 S N -0.460 115.228 115.700 -0.020 0.000 2.537 159 S HA -0.195 4.275 4.470 0.000 0.000 0.240 159 S C 1.624 176.224 174.600 0.000 0.000 0.981 159 S CA 0.915 59.108 58.200 -0.012 0.000 0.948 159 S CB -0.294 62.897 63.200 -0.016 0.000 0.759 159 S HN 0.641 nan 8.310 nan 0.000 0.531 160 Q N -0.038 119.767 119.800 0.008 0.000 2.282 160 Q HA 0.464 4.804 4.340 0.000 0.000 0.206 160 Q C 0.005 176.017 176.000 0.021 0.000 0.878 160 Q CA -0.172 55.641 55.803 0.017 0.000 0.944 160 Q CB 0.398 29.152 28.738 0.026 0.000 1.100 160 Q HN 0.552 nan 8.270 nan 0.000 0.509 161 L N 0.000 121.234 121.223 0.019 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.853 54.840 0.022 0.000 0.813 161 L CB 0.000 42.074 42.059 0.025 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502