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 2d4o_1_A DATA FIRST_RESID 2 DATA SEQUENCE RFRPFTEEDL DRLNRLAGKR PVSLGALRFF ARTGHSFLAE EGEEPXGFAL DATA SEQUENCE AQAVWQGEAT TVLVTRXEGR SVEALRGLLR AVVKSAYDAG VYEVALHLDP DATA SEQUENCE ERKELEEALK AEGFALGPLV LAVRVLGSR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.868 176.300 -0.720 0.000 0.893 2 R CA 0.000 55.849 56.100 -0.418 0.000 0.921 2 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 3 F N 1.342 121.324 119.950 0.054 0.000 2.540 3 F HA 0.685 5.213 4.527 0.001 0.000 0.317 3 F C 0.496 176.384 175.800 0.147 0.000 1.104 3 F CA -0.714 57.337 58.000 0.085 0.000 0.913 3 F CB 2.022 41.018 39.000 -0.006 0.000 1.170 3 F HN 0.413 nan 8.300 nan 0.000 0.450 4 R N 1.057 121.796 120.500 0.398 0.000 2.733 4 R HA 0.660 5.000 4.340 0.001 0.000 0.272 4 R C -3.489 173.012 176.300 0.335 0.000 1.029 4 R CA -2.235 54.070 56.100 0.341 0.000 0.888 4 R CB 1.202 31.614 30.300 0.187 0.000 1.251 4 R HN 0.186 nan 8.270 nan 0.000 0.464 5 P HA 0.093 nan 4.420 nan 0.000 0.269 5 P C -1.029 176.243 177.300 -0.046 0.000 1.215 5 P CA -0.189 62.800 63.100 -0.184 0.000 0.780 5 P CB 0.202 31.768 31.700 -0.223 0.000 0.898 6 F N -1.152 118.785 119.950 -0.022 0.000 2.497 6 F HA 0.841 5.368 4.527 -0.000 0.000 0.331 6 F C 0.352 176.140 175.800 -0.021 0.000 1.060 6 F CA -0.845 57.152 58.000 -0.005 0.000 0.989 6 F CB 0.414 39.413 39.000 -0.003 0.000 1.245 6 F HN 0.328 nan 8.300 nan 0.000 0.486 7 T N -2.644 112.084 114.554 0.291 0.000 2.773 7 T HA 0.361 4.711 4.350 0.001 0.000 0.278 7 T C 0.428 175.231 174.700 0.171 0.000 1.011 7 T CA -0.651 61.556 62.100 0.178 0.000 1.014 7 T CB 1.406 70.322 68.868 0.081 0.000 1.293 7 T HN 0.706 nan 8.240 nan 0.000 0.554 8 E N 0.373 120.636 120.200 0.104 0.000 2.209 8 E HA -0.148 4.202 4.350 0.001 0.000 0.196 8 E C 1.663 178.285 176.600 0.036 0.000 0.993 8 E CA 1.092 57.531 56.400 0.064 0.000 0.819 8 E CB -0.032 29.695 29.700 0.045 0.000 0.745 8 E HN 0.572 nan 8.360 nan 0.000 0.477 9 E N 1.027 121.251 120.200 0.040 0.000 2.338 9 E HA -0.130 4.221 4.350 0.001 0.000 0.197 9 E C 0.832 177.441 176.600 0.015 0.000 1.007 9 E CA 0.684 57.099 56.400 0.024 0.000 0.849 9 E CB -0.080 29.636 29.700 0.026 0.000 0.774 9 E HN 0.323 nan 8.360 nan 0.000 0.506 10 D N 0.410 120.823 120.400 0.021 0.000 2.328 10 D HA -0.013 4.627 4.640 0.001 0.000 0.221 10 D C 1.775 178.017 176.300 -0.097 0.000 1.072 10 D CA -0.122 53.868 54.000 -0.016 0.000 0.850 10 D CB 0.152 40.967 40.800 0.025 0.000 0.922 10 D HN 0.083 nan 8.370 nan 0.000 0.516 11 L N 1.397 122.570 121.223 -0.084 0.000 2.013 11 L HA -0.207 4.133 4.340 0.001 0.000 0.212 11 L C 1.391 178.194 176.870 -0.112 0.000 1.073 11 L CA 1.951 56.720 54.840 -0.119 0.000 0.753 11 L CB -0.296 41.723 42.059 -0.067 0.000 0.890 11 L HN -0.157 nan 8.230 nan 0.000 0.432 12 D N -0.871 119.489 120.400 -0.066 0.000 2.144 12 D HA -0.142 4.499 4.640 0.001 0.000 0.200 12 D C 2.328 178.599 176.300 -0.048 0.000 0.978 12 D CA 1.021 54.992 54.000 -0.047 0.000 0.833 12 D CB -0.116 40.668 40.800 -0.025 0.000 0.961 12 D HN 0.368 nan 8.370 nan 0.000 0.470 13 R N -0.084 120.386 120.500 -0.050 0.000 2.080 13 R HA -0.125 4.216 4.340 0.001 0.000 0.236 13 R C 2.170 178.442 176.300 -0.047 0.000 1.137 13 R CA 0.792 56.872 56.100 -0.033 0.000 0.943 13 R CB -0.376 29.911 30.300 -0.020 0.000 0.846 13 R HN 0.137 nan 8.270 nan 0.000 0.431 14 L N 1.165 122.289 121.223 -0.165 0.000 2.083 14 L HA -0.149 4.191 4.340 0.001 0.000 0.209 14 L C 1.868 178.652 176.870 -0.145 0.000 1.083 14 L CA 1.589 56.246 54.840 -0.305 0.000 0.752 14 L CB -0.745 40.869 42.059 -0.741 0.000 0.899 14 L HN 0.191 nan 8.230 nan 0.000 0.433 15 N N -0.470 118.159 118.700 -0.118 0.000 2.331 15 N HA -0.098 4.643 4.740 0.001 0.000 0.180 15 N C 1.909 177.427 175.510 0.013 0.000 1.019 15 N CA 0.588 53.611 53.050 -0.045 0.000 0.881 15 N CB -0.016 38.439 38.487 -0.054 0.000 0.972 15 N HN 0.325 nan 8.380 nan 0.000 0.435 16 R N 0.441 120.949 120.500 0.014 0.000 2.152 16 R HA 0.018 4.358 4.340 0.001 0.000 0.232 16 R C 1.737 178.074 176.300 0.062 0.000 1.117 16 R CA 0.762 56.880 56.100 0.030 0.000 0.981 16 R CB -0.057 30.255 30.300 0.021 0.000 0.870 16 R HN 0.196 nan 8.270 nan 0.000 0.451 17 L N -0.947 120.349 121.223 0.120 0.000 2.529 17 L HA 0.160 4.500 4.340 0.001 0.000 0.223 17 L C 1.950 178.934 176.870 0.190 0.000 1.113 17 L CA 0.087 55.024 54.840 0.163 0.000 0.861 17 L CB 0.150 42.372 42.059 0.272 0.000 1.012 17 L HN 0.111 nan 8.230 nan 0.000 0.461 18 A N -0.073 122.876 122.820 0.214 0.000 2.218 18 A HA 0.397 4.717 4.320 0.001 0.000 0.209 18 A C 1.659 179.304 177.584 0.102 0.000 1.168 18 A CA 0.648 52.819 52.037 0.222 0.000 0.804 18 A CB -0.499 18.608 19.000 0.179 0.000 0.834 18 A HN 0.416 nan 8.150 nan 0.000 0.482 19 G N 0.366 109.205 108.800 0.064 0.000 2.611 19 G HA2 -0.396 3.564 3.960 0.001 0.000 0.301 19 G HA3 -0.396 3.564 3.960 0.001 0.000 0.301 19 G C 0.612 175.532 174.900 0.033 0.000 1.233 19 G CA 0.860 45.981 45.100 0.036 0.000 0.993 19 G HN 0.461 nan 8.290 nan 0.000 0.553 20 K N 0.719 121.134 120.400 0.026 0.000 2.458 20 K HA 0.274 4.595 4.320 0.001 0.000 0.194 20 K C 1.157 177.773 176.600 0.027 0.000 1.024 20 K CA 0.234 56.534 56.287 0.022 0.000 1.108 20 K CB 0.372 32.881 32.500 0.015 0.000 0.846 20 K HN 0.279 nan 8.250 nan 0.000 0.518 21 R N 1.532 122.056 120.500 0.040 0.000 2.477 21 R HA 0.211 4.551 4.340 0.001 0.000 0.285 21 R C -2.639 173.695 176.300 0.057 0.000 1.415 21 R CA -1.871 54.258 56.100 0.048 0.000 1.446 21 R CB 0.816 31.149 30.300 0.056 0.000 1.110 21 R HN -0.017 nan 8.270 nan 0.000 0.590 22 P HA -0.009 nan 4.420 nan 0.000 0.270 22 P C -0.445 176.860 177.300 0.008 0.000 1.223 22 P CA -0.227 62.884 63.100 0.018 0.000 0.785 22 P CB 0.749 32.452 31.700 0.006 0.000 0.923 23 V N 1.454 121.341 119.914 -0.044 0.000 2.394 23 V HA 0.268 4.389 4.120 0.001 0.000 0.282 23 V C 0.739 176.803 176.094 -0.051 0.000 1.031 23 V CA -0.399 61.856 62.300 -0.074 0.000 0.881 23 V CB 0.859 32.537 31.823 -0.241 0.000 0.982 23 V HN 0.698 nan 8.190 nan 0.000 0.451 24 S N 4.569 120.266 115.700 -0.006 0.000 2.632 24 S HA 0.336 4.807 4.470 0.001 0.000 0.267 24 S C 0.869 175.473 174.600 0.007 0.000 1.276 24 S CA -0.499 57.703 58.200 0.002 0.000 0.998 24 S CB 1.247 64.458 63.200 0.019 0.000 0.953 24 S HN 0.592 nan 8.310 nan 0.000 0.547 25 L N 2.483 123.710 121.223 0.007 0.000 2.046 25 L HA 0.153 4.493 4.340 0.001 0.000 0.208 25 L C 2.340 179.242 176.870 0.052 0.000 1.077 25 L CA 2.456 57.308 54.840 0.019 0.000 0.747 25 L CB -1.547 40.521 42.059 0.014 0.000 0.896 25 L HN 0.979 nan 8.230 nan 0.000 0.432 26 G N -0.880 107.948 108.800 0.047 0.000 2.476 26 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 26 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 26 G C 1.604 176.567 174.900 0.104 0.000 1.164 26 G CA 0.990 46.124 45.100 0.058 0.000 0.768 26 G HN 0.659 nan 8.290 nan 0.000 0.560 27 A N 0.430 123.322 122.820 0.121 0.000 1.902 27 A HA 0.084 4.404 4.320 0.001 0.000 0.217 27 A C 2.396 180.210 177.584 0.384 0.000 1.181 27 A CA 1.512 53.695 52.037 0.243 0.000 0.623 27 A CB -0.452 18.694 19.000 0.243 0.000 0.818 27 A HN 0.453 nan 8.150 nan 0.000 0.443 28 L N -0.738 120.622 121.223 0.228 0.000 2.012 28 L HA -0.220 4.120 4.340 0.001 0.000 0.210 28 L C 2.717 179.794 176.870 0.346 0.000 1.073 28 L CA 1.786 56.770 54.840 0.240 0.000 0.748 28 L CB -0.287 41.796 42.059 0.041 0.000 0.891 28 L HN 0.347 nan 8.230 nan 0.000 0.431 29 R N -1.092 119.539 120.500 0.218 0.000 2.075 29 R HA -0.197 4.143 4.340 0.001 0.000 0.232 29 R C 2.231 178.615 176.300 0.141 0.000 1.126 29 R CA 1.881 58.077 56.100 0.159 0.000 0.963 29 R CB -0.562 29.802 30.300 0.107 0.000 0.858 29 R HN 0.403 nan 8.270 nan 0.000 0.435 30 F N 0.419 120.365 119.950 -0.007 0.000 2.095 30 F HA -0.220 4.308 4.527 0.001 0.000 0.298 30 F C 1.614 177.329 175.800 -0.141 0.000 1.104 30 F CA 1.513 59.427 58.000 -0.143 0.000 1.232 30 F CB -0.130 38.681 39.000 -0.315 0.000 0.987 30 F HN -0.127 nan 8.300 nan 0.000 0.475 31 F N 0.391 120.407 119.950 0.110 0.000 2.325 31 F HA 0.074 4.601 4.527 0.000 0.000 0.299 31 F C 2.451 178.153 175.800 -0.164 0.000 1.090 31 F CA 0.822 58.826 58.000 0.007 0.000 1.392 31 F CB -1.207 37.984 39.000 0.318 0.000 1.053 31 F HN 0.062 nan 8.300 nan 0.000 0.521 32 A N -0.034 122.808 122.820 0.036 0.000 2.015 32 A HA -0.129 4.191 4.320 0.001 0.000 0.219 32 A C 2.197 179.616 177.584 -0.274 0.000 1.163 32 A CA 1.094 52.958 52.037 -0.288 0.000 0.646 32 A CB -0.518 18.432 19.000 -0.083 0.000 0.806 32 A HN 0.307 nan 8.150 nan 0.000 0.448 33 R N -0.521 119.844 120.500 -0.225 0.000 2.299 33 R HA -0.016 4.325 4.340 0.001 0.000 0.197 33 R C 2.024 178.162 176.300 -0.270 0.000 0.971 33 R CA 1.167 57.127 56.100 -0.234 0.000 1.030 33 R CB -0.215 29.958 30.300 -0.212 0.000 0.932 33 R HN 0.731 nan 8.270 nan 0.000 0.477 34 T N -3.446 110.932 114.554 -0.293 0.000 2.985 34 T HA 0.065 4.415 4.350 0.001 0.000 0.266 34 T C 1.610 176.152 174.700 -0.264 0.000 1.076 34 T CA 0.835 62.806 62.100 -0.214 0.000 1.135 34 T CB 0.245 69.067 68.868 -0.077 0.000 0.890 34 T HN 0.326 nan 8.240 nan 0.000 0.480 35 G N 1.079 109.663 108.800 -0.360 0.000 2.159 35 G HA2 -0.240 3.720 3.960 0.001 0.000 0.256 35 G HA3 -0.240 3.720 3.960 0.001 0.000 0.256 35 G C 0.527 175.067 174.900 -0.601 0.000 0.977 35 G CA 0.449 45.258 45.100 -0.484 0.000 0.652 35 G HN 0.667 nan 8.290 nan 0.000 0.531 36 H N -0.412 118.568 119.070 -0.151 0.000 3.233 36 H HA 0.331 4.887 4.556 0.001 0.000 0.263 36 H C 0.475 175.791 175.328 -0.021 0.000 1.168 36 H CA 0.602 56.670 56.048 0.033 0.000 1.159 36 H CB 0.857 30.692 29.762 0.122 0.000 1.593 36 H HN 0.334 nan 8.280 nan 0.000 0.580 37 S N 0.900 116.399 115.700 -0.336 0.000 2.509 37 S HA 0.611 5.082 4.470 0.001 0.000 0.297 37 S C -0.647 173.463 174.600 -0.818 0.000 1.118 37 S CA -0.430 57.617 58.200 -0.256 0.000 1.074 37 S CB 1.310 64.439 63.200 -0.118 0.000 1.038 37 S HN 0.067 nan 8.310 nan 0.000 0.498 38 F N 0.921 120.986 119.950 0.192 0.000 2.662 38 F HA 0.668 5.196 4.527 0.001 0.000 0.312 38 F C -0.817 175.272 175.800 0.482 0.000 1.113 38 F CA -1.085 57.063 58.000 0.246 0.000 0.951 38 F CB 1.319 40.446 39.000 0.211 0.000 1.344 38 F HN 0.380 nan 8.300 nan 0.000 0.462 39 L N 1.668 123.270 121.223 0.632 0.000 2.381 39 L HA 0.942 5.282 4.340 0.001 0.000 0.268 39 L C -1.099 175.977 176.870 0.343 0.000 0.997 39 L CA -0.594 54.531 54.840 0.475 0.000 0.818 39 L CB 1.693 43.989 42.059 0.395 0.000 1.310 39 L HN 0.702 nan 8.230 nan 0.000 0.416 40 A N 4.037 126.993 122.820 0.226 0.000 2.317 40 A HA 0.794 5.115 4.320 0.001 0.000 0.327 40 A C -1.010 176.526 177.584 -0.080 0.000 1.178 40 A CA -0.410 51.607 52.037 -0.034 0.000 0.817 40 A CB 0.642 19.666 19.000 0.041 0.000 1.189 40 A HN 0.768 nan 8.150 nan 0.000 0.489 41 E N 1.303 121.386 120.200 -0.196 0.000 2.331 41 E HA 0.525 4.875 4.350 0.001 0.000 0.275 41 E C -1.377 175.129 176.600 -0.156 0.000 0.895 41 E CA -0.847 55.484 56.400 -0.116 0.000 0.753 41 E CB 1.784 31.454 29.700 -0.049 0.000 1.216 41 E HN 0.369 nan 8.360 nan 0.000 0.434 42 E N 1.835 121.977 120.200 -0.097 0.000 2.073 42 E HA 0.393 4.743 4.350 0.001 0.000 0.269 42 E C 0.572 177.142 176.600 -0.049 0.000 0.917 42 E CA 0.803 57.156 56.400 -0.078 0.000 0.757 42 E CB 0.675 30.341 29.700 -0.056 0.000 1.111 42 E HN 0.862 nan 8.360 nan 0.000 0.410 43 G N 4.622 113.395 108.800 -0.047 0.000 2.622 43 G HA2 -0.411 3.550 3.960 0.001 0.000 0.307 43 G HA3 -0.411 3.550 3.960 0.001 0.000 0.307 43 G C 0.823 175.707 174.900 -0.026 0.000 1.226 43 G CA 0.484 45.567 45.100 -0.029 0.000 0.997 43 G HN 0.604 nan 8.290 nan 0.000 0.551 44 E N 1.070 121.261 120.200 -0.016 0.000 2.478 44 E HA 0.207 4.558 4.350 0.001 0.000 0.194 44 E C 0.705 177.300 176.600 -0.008 0.000 1.045 44 E CA 0.387 56.782 56.400 -0.009 0.000 0.868 44 E CB 0.269 29.967 29.700 -0.005 0.000 0.885 44 E HN 0.387 nan 8.360 nan 0.000 0.505 45 E N 1.975 122.167 120.200 -0.013 0.000 2.194 45 E HA 0.094 4.445 4.350 0.001 0.000 0.284 45 E C -2.285 174.310 176.600 -0.009 0.000 1.035 45 E CA -2.745 53.650 56.400 -0.009 0.000 0.836 45 E CB 0.675 30.369 29.700 -0.010 0.000 1.070 45 E HN -0.136 nan 8.360 nan 0.000 0.401 49 F N -1.492 118.505 119.950 0.079 0.000 2.645 49 F HA 0.934 5.462 4.527 0.001 0.000 0.310 49 F C -0.444 175.428 175.800 0.119 0.000 1.102 49 F CA -1.445 56.627 58.000 0.121 0.000 0.952 49 F CB 1.696 40.708 39.000 0.020 0.000 1.326 49 F HN 1.182 nan 8.300 nan 0.000 0.456 50 A N 2.900 126.004 122.820 0.472 0.000 2.359 50 A HA 0.779 5.099 4.320 0.001 0.000 0.303 50 A C -1.745 176.040 177.584 0.335 0.000 1.066 50 A CA -0.747 51.480 52.037 0.316 0.000 0.730 50 A CB 1.126 20.277 19.000 0.253 0.000 1.211 50 A HN 0.842 nan 8.150 nan 0.000 0.439 51 L N 2.140 123.431 121.223 0.113 0.000 2.287 51 L HA 0.799 5.139 4.340 0.001 0.000 0.287 51 L C 0.281 177.040 176.870 -0.185 0.000 1.022 51 L CA -0.302 54.355 54.840 -0.306 0.000 0.814 51 L CB 1.492 42.964 42.059 -0.980 0.000 1.217 51 L HN 0.869 nan 8.230 nan 0.000 0.420 52 A N 3.993 126.893 122.820 0.133 0.000 2.606 52 A HA 0.806 5.126 4.320 0.001 0.000 0.293 52 A C -1.445 176.409 177.584 0.450 0.000 1.082 52 A CA -0.544 51.674 52.037 0.302 0.000 0.685 52 A CB 2.372 21.510 19.000 0.230 0.000 1.284 52 A HN 0.706 nan 8.150 nan 0.000 0.408 53 Q N 0.244 120.246 119.800 0.335 0.000 2.534 53 Q HA 0.766 5.107 4.340 0.001 0.000 0.290 53 Q C -0.758 175.304 176.000 0.102 0.000 0.991 53 Q CA -0.713 55.240 55.803 0.251 0.000 0.783 53 Q CB 1.970 30.877 28.738 0.281 0.000 1.470 53 Q HN 1.703 nan 8.270 nan 0.000 0.406 54 A N 1.235 124.109 122.820 0.090 0.000 2.366 54 A HA 0.584 4.904 4.320 0.001 0.000 0.272 54 A C -0.556 177.112 177.584 0.140 0.000 1.135 54 A CA -0.486 51.586 52.037 0.059 0.000 0.804 54 A CB 0.702 19.775 19.000 0.123 0.000 1.064 54 A HN 0.438 nan 8.150 nan 0.000 0.499 55 V N 3.893 123.893 119.914 0.142 0.000 2.409 55 V HA 0.179 4.300 4.120 0.001 0.000 0.290 55 V C -0.220 175.996 176.094 0.203 0.000 1.017 55 V CA -0.737 61.665 62.300 0.170 0.000 0.841 55 V CB 1.243 33.147 31.823 0.136 0.000 1.003 55 V HN 0.975 nan 8.190 nan 0.000 0.426 56 W N 4.965 126.291 121.300 0.043 0.000 2.251 56 W HA 0.156 4.817 4.660 0.001 0.000 0.327 56 W C 0.329 176.864 176.519 0.026 0.000 1.361 56 W CA 0.109 57.472 57.345 0.030 0.000 1.234 56 W CB 0.893 30.368 29.460 0.025 0.000 1.212 56 W HN 0.674 nan 8.180 nan 0.000 0.557 57 Q N 3.903 123.384 119.800 -0.531 0.000 2.155 57 Q HA 0.192 4.532 4.340 0.001 0.000 0.220 57 Q C 1.128 176.822 176.000 -0.510 0.000 0.819 57 Q CA 0.497 56.072 55.803 -0.381 0.000 1.032 57 Q CB 1.213 29.800 28.738 -0.252 0.000 1.151 57 Q HN 0.979 nan 8.270 nan 0.000 0.487 58 G N 1.098 109.334 108.800 -0.941 0.000 2.491 58 G HA2 -0.217 3.744 3.960 0.001 0.000 0.203 58 G HA3 -0.217 3.744 3.960 0.001 0.000 0.203 58 G C 0.877 175.559 174.900 -0.364 0.000 1.052 58 G CA -0.043 44.836 45.100 -0.367 0.000 0.675 58 G HN 0.264 nan 8.290 nan 0.000 0.504 59 E N 0.371 120.146 120.200 -0.708 0.000 2.485 59 E HA 0.574 4.924 4.350 0.001 0.000 0.213 59 E C 0.741 176.893 176.600 -0.748 0.000 0.923 59 E CA 0.893 57.010 56.400 -0.471 0.000 1.054 59 E CB 1.685 31.188 29.700 -0.329 0.000 1.077 59 E HN 1.111 nan 8.360 nan 0.000 0.509 60 A N 0.385 122.428 122.820 -1.294 0.000 2.586 60 A HA 0.548 4.868 4.320 0.001 0.000 0.290 60 A C -0.870 176.288 177.584 -0.709 0.000 1.086 60 A CA -0.578 50.970 52.037 -0.814 0.000 0.665 60 A CB 1.358 20.035 19.000 -0.538 0.000 1.279 60 A HN -0.075 nan 8.150 nan 0.000 0.423 61 T N 1.728 116.222 114.554 -0.100 0.000 2.837 61 T HA 0.609 4.960 4.350 0.001 0.000 0.285 61 T C -0.201 174.542 174.700 0.072 0.000 0.984 61 T CA 0.061 62.218 62.100 0.094 0.000 1.049 61 T CB 1.117 70.140 68.868 0.259 0.000 0.947 61 T HN 0.593 nan 8.240 nan 0.000 0.472 62 T N 2.671 117.256 114.554 0.051 0.000 2.794 62 T HA 0.400 4.750 4.350 0.001 0.000 0.280 62 T C -0.007 174.709 174.700 0.027 0.000 0.987 62 T CA -0.473 61.657 62.100 0.050 0.000 0.993 62 T CB 1.099 69.991 68.868 0.040 0.000 0.939 62 T HN 0.309 nan 8.240 nan 0.000 0.449 63 V N 4.934 124.840 119.914 -0.014 0.000 2.389 63 V HA 0.266 4.386 4.120 0.001 0.000 0.264 63 V C -0.066 176.038 176.094 0.017 0.000 1.049 63 V CA -0.578 61.678 62.300 -0.074 0.000 0.932 63 V CB 0.705 32.394 31.823 -0.222 0.000 1.011 63 V HN 0.614 nan 8.190 nan 0.000 0.475 64 L N 7.598 128.856 121.223 0.058 0.000 2.264 64 L HA 0.488 4.829 4.340 0.001 0.000 0.289 64 L C -0.105 176.839 176.870 0.123 0.000 1.044 64 L CA 0.302 55.194 54.840 0.086 0.000 0.807 64 L CB 1.514 43.646 42.059 0.122 0.000 1.192 64 L HN 0.397 nan 8.230 nan 0.000 0.425 65 V N 6.105 126.066 119.914 0.079 0.000 2.389 65 V HA 0.143 4.263 4.120 0.001 0.000 0.264 65 V C 1.308 177.456 176.094 0.090 0.000 1.049 65 V CA 0.008 62.357 62.300 0.081 0.000 0.932 65 V CB 0.446 32.290 31.823 0.035 0.000 1.011 65 V HN 1.002 nan 8.190 nan 0.000 0.475 66 T N 4.566 119.196 114.554 0.127 0.000 2.777 66 T HA -0.045 4.306 4.350 0.001 0.000 0.266 66 T C 0.968 175.718 174.700 0.084 0.000 1.040 66 T CA 1.556 63.744 62.100 0.147 0.000 1.141 66 T CB 0.077 69.072 68.868 0.212 0.000 0.868 66 T HN 0.619 nan 8.240 nan 0.000 0.444 70 G N 0.545 109.228 108.800 -0.194 0.000 2.658 70 G HA2 0.365 4.325 3.960 0.001 0.000 0.301 70 G HA3 0.365 4.325 3.960 0.001 0.000 0.301 70 G C -0.404 174.460 174.900 -0.060 0.000 1.481 70 G CA -0.687 44.355 45.100 -0.096 0.000 0.931 70 G HN 0.279 nan 8.290 nan 0.000 0.573 71 R N -0.183 120.299 120.500 -0.031 0.000 2.317 71 R HA 0.308 4.649 4.340 0.001 0.000 0.208 71 R C 0.848 177.139 176.300 -0.015 0.000 0.914 71 R CA 0.759 56.846 56.100 -0.022 0.000 1.060 71 R CB 0.491 30.784 30.300 -0.012 0.000 1.015 71 R HN 0.636 nan 8.270 nan 0.000 0.498 72 S N -2.322 113.372 115.700 -0.010 0.000 2.570 72 S HA 0.188 4.658 4.470 0.001 0.000 0.270 72 S C 0.779 175.378 174.600 -0.002 0.000 1.149 72 S CA -0.986 57.212 58.200 -0.004 0.000 0.837 72 S CB 1.742 64.945 63.200 0.005 0.000 1.124 72 S HN -0.199 nan 8.310 nan 0.000 0.465 73 V N 1.549 121.460 119.914 -0.006 0.000 2.332 73 V HA -0.181 3.939 4.120 0.001 0.000 0.248 73 V C 2.755 178.854 176.094 0.009 0.000 1.055 73 V CA 2.520 64.815 62.300 -0.009 0.000 1.038 73 V CB -1.043 30.773 31.823 -0.012 0.000 0.651 73 V HN 1.052 nan 8.190 nan 0.000 0.450 74 E N 0.197 120.414 120.200 0.029 0.000 2.085 74 E HA -0.251 4.099 4.350 0.001 0.000 0.194 74 E C 2.238 178.918 176.600 0.134 0.000 0.994 74 E CA 1.469 57.908 56.400 0.065 0.000 0.801 74 E CB -0.200 29.539 29.700 0.066 0.000 0.743 74 E HN 0.583 nan 8.360 nan 0.000 0.453 75 A N 0.959 123.853 122.820 0.124 0.000 1.898 75 A HA -0.133 4.188 4.320 0.001 0.000 0.216 75 A C 2.211 179.903 177.584 0.180 0.000 1.181 75 A CA 1.111 53.272 52.037 0.205 0.000 0.620 75 A CB -0.612 18.446 19.000 0.098 0.000 0.819 75 A HN 0.294 nan 8.150 nan 0.000 0.442 76 L N -1.094 120.160 121.223 0.052 0.000 2.056 76 L HA -0.176 4.165 4.340 0.001 0.000 0.207 76 L C 2.873 179.708 176.870 -0.059 0.000 1.078 76 L CA 1.401 56.230 54.840 -0.018 0.000 0.749 76 L CB -0.483 41.540 42.059 -0.059 0.000 0.901 76 L HN 0.339 nan 8.230 nan 0.000 0.433 77 R N -0.118 120.351 120.500 -0.050 0.000 2.091 77 R HA -0.129 4.212 4.340 0.001 0.000 0.238 77 R C 2.345 178.534 176.300 -0.186 0.000 1.136 77 R CA 1.412 57.457 56.100 -0.091 0.000 0.959 77 R CB -0.762 29.505 30.300 -0.056 0.000 0.856 77 R HN 0.445 nan 8.270 nan 0.000 0.437 78 G N 0.758 109.414 108.800 -0.240 0.000 2.422 78 G HA2 -0.185 3.776 3.960 0.001 0.000 0.218 78 G HA3 -0.185 3.776 3.960 0.001 0.000 0.218 78 G C 1.430 175.756 174.900 -0.957 0.000 1.140 78 G CA 0.280 44.871 45.100 -0.849 0.000 0.775 78 G HN 0.115 nan 8.290 nan 0.000 0.545 79 L N -0.182 120.812 121.223 -0.383 0.000 2.056 79 L HA 0.064 4.404 4.340 0.001 0.000 0.207 79 L C 2.850 179.607 176.870 -0.188 0.000 1.078 79 L CA 0.438 55.172 54.840 -0.177 0.000 0.749 79 L CB -0.332 41.764 42.059 0.062 0.000 0.901 79 L HN 0.160 nan 8.230 nan 0.000 0.433 80 L N -0.654 120.471 121.223 -0.163 0.000 2.042 80 L HA -0.231 4.110 4.340 0.001 0.000 0.210 80 L C 2.864 179.684 176.870 -0.084 0.000 1.076 80 L CA 1.361 56.138 54.840 -0.104 0.000 0.749 80 L CB -0.460 41.516 42.059 -0.139 0.000 0.893 80 L HN 0.210 nan 8.230 nan 0.000 0.432 81 R N -0.417 119.966 120.500 -0.196 0.000 2.092 81 R HA -0.123 4.217 4.340 0.001 0.000 0.231 81 R C 2.396 178.536 176.300 -0.266 0.000 1.119 81 R CA 1.267 57.244 56.100 -0.206 0.000 0.970 81 R CB -0.421 29.725 30.300 -0.256 0.000 0.864 81 R HN 0.365 nan 8.270 nan 0.000 0.440 82 A N 0.662 123.210 122.820 -0.453 0.000 1.898 82 A HA -0.097 4.223 4.320 0.001 0.000 0.216 82 A C 2.348 179.646 177.584 -0.476 0.000 1.181 82 A CA 1.238 52.868 52.037 -0.679 0.000 0.620 82 A CB -0.500 17.740 19.000 -1.267 0.000 0.819 82 A HN 0.100 nan 8.150 nan 0.000 0.442 83 V N -0.349 119.441 119.914 -0.206 0.000 2.295 83 V HA -0.236 3.885 4.120 0.001 0.000 0.246 83 V C 2.572 178.760 176.094 0.155 0.000 1.049 83 V CA 2.014 64.412 62.300 0.163 0.000 1.024 83 V CB -0.806 31.141 31.823 0.206 0.000 0.648 83 V HN 0.363 nan 8.190 nan 0.000 0.447 84 V N -0.062 119.900 119.914 0.081 0.000 2.343 84 V HA -0.302 3.818 4.120 0.001 0.000 0.247 84 V C 2.446 178.594 176.094 0.089 0.000 1.051 84 V CA 2.426 64.772 62.300 0.076 0.000 1.036 84 V CB -0.650 31.191 31.823 0.030 0.000 0.654 84 V HN 0.570 nan 8.190 nan 0.000 0.451 85 K N 0.559 120.983 120.400 0.040 0.000 2.097 85 K HA -0.183 4.138 4.320 0.001 0.000 0.205 85 K C 2.389 179.097 176.600 0.180 0.000 1.050 85 K CA 1.755 58.097 56.287 0.091 0.000 0.938 85 K CB -0.195 32.306 32.500 0.002 0.000 0.718 85 K HN 0.630 nan 8.250 nan 0.000 0.442 86 S N 0.182 116.008 115.700 0.209 0.000 2.383 86 S HA -0.075 4.395 4.470 0.001 0.000 0.227 86 S C 2.166 176.980 174.600 0.357 0.000 1.026 86 S CA 0.839 59.216 58.200 0.295 0.000 0.981 86 S CB -0.229 63.238 63.200 0.446 0.000 0.818 86 S HN 0.380 nan 8.310 nan 0.000 0.472 87 A N 0.930 123.948 122.820 0.330 0.000 1.873 87 A HA 0.022 4.343 4.320 0.001 0.000 0.215 87 A C 2.083 179.781 177.584 0.191 0.000 1.186 87 A CA 1.421 53.596 52.037 0.230 0.000 0.616 87 A CB -1.300 17.767 19.000 0.111 0.000 0.823 87 A HN 0.653 nan 8.150 nan 0.000 0.442 88 Y N 1.307 121.644 120.300 0.061 0.000 2.145 88 Y HA -0.218 4.333 4.550 0.001 0.000 0.286 88 Y C 1.744 177.671 175.900 0.046 0.000 1.145 88 Y CA 2.099 60.216 58.100 0.028 0.000 1.148 88 Y CB -0.251 38.207 38.460 -0.003 0.000 0.981 88 Y HN 0.341 nan 8.280 nan 0.000 0.507 89 D N 0.176 120.593 120.400 0.028 0.000 2.218 89 D HA -0.120 4.520 4.640 0.001 0.000 0.204 89 D C 1.831 178.094 176.300 -0.062 0.000 0.976 89 D CA 1.375 55.338 54.000 -0.062 0.000 0.853 89 D CB -0.399 40.436 40.800 0.058 0.000 0.939 89 D HN 0.473 nan 8.370 nan 0.000 0.481 90 A N -0.418 122.414 122.820 0.019 0.000 2.278 90 A HA 0.442 4.762 4.320 0.001 0.000 0.212 90 A C 1.696 179.297 177.584 0.028 0.000 1.213 90 A CA 0.794 52.860 52.037 0.048 0.000 0.840 90 A CB -0.214 18.874 19.000 0.148 0.000 0.866 90 A HN 0.199 nan 8.150 nan 0.000 0.489 91 G N -0.926 107.849 108.800 -0.043 0.000 2.160 91 G HA2 -0.210 3.750 3.960 0.001 0.000 0.251 91 G HA3 -0.210 3.750 3.960 0.001 0.000 0.251 91 G C 0.223 175.162 174.900 0.065 0.000 1.008 91 G CA 0.266 45.352 45.100 -0.024 0.000 0.724 91 G HN 0.724 nan 8.290 nan 0.000 0.514 92 V N 0.221 120.186 119.914 0.085 0.000 2.637 92 V HA 0.223 4.344 4.120 0.001 0.000 0.296 92 V C 1.454 177.614 176.094 0.111 0.000 1.046 92 V CA 0.440 62.810 62.300 0.116 0.000 1.066 92 V CB 1.110 32.985 31.823 0.088 0.000 0.968 92 V HN 0.369 nan 8.190 nan 0.000 0.483 93 Y N 3.857 124.162 120.300 0.007 0.000 2.263 93 Y HA -0.007 4.543 4.550 0.001 0.000 0.292 93 Y C 1.084 176.967 175.900 -0.029 0.000 1.130 93 Y CA 1.502 59.592 58.100 -0.015 0.000 1.179 93 Y CB 0.464 38.896 38.460 -0.047 0.000 0.998 93 Y HN 0.788 nan 8.280 nan 0.000 0.532 94 E N -1.507 118.666 120.200 -0.045 0.000 2.430 94 E HA 0.536 4.887 4.350 0.001 0.000 0.279 94 E C -1.929 174.643 176.600 -0.047 0.000 1.003 94 E CA -1.069 55.251 56.400 -0.135 0.000 0.801 94 E CB 1.893 31.534 29.700 -0.099 0.000 1.313 94 E HN -0.180 nan 8.360 nan 0.000 0.459 95 V N 0.410 120.279 119.914 -0.074 0.000 2.495 95 V HA 0.787 4.907 4.120 0.001 0.000 0.298 95 V C -0.523 175.636 176.094 0.110 0.000 1.031 95 V CA -0.299 62.023 62.300 0.037 0.000 0.871 95 V CB 1.139 33.029 31.823 0.112 0.000 0.988 95 V HN 0.856 nan 8.190 nan 0.000 0.432 96 A N 5.781 128.663 122.820 0.104 0.000 2.435 96 A HA 1.038 5.358 4.320 0.001 0.000 0.304 96 A C -0.947 176.625 177.584 -0.020 0.000 1.064 96 A CA -0.582 51.492 52.037 0.062 0.000 0.727 96 A CB 1.842 20.836 19.000 -0.011 0.000 1.284 96 A HN 1.263 nan 8.150 nan 0.000 0.415 97 L N -0.973 120.182 121.223 -0.114 0.000 2.600 97 L HA 0.683 5.024 4.340 0.001 0.000 0.257 97 L C -1.430 175.224 176.870 -0.359 0.000 1.048 97 L CA -1.077 53.606 54.840 -0.262 0.000 0.869 97 L CB 1.835 43.812 42.059 -0.137 0.000 1.482 97 L HN 0.668 nan 8.230 nan 0.000 0.408 98 H N 1.957 121.035 119.070 0.014 0.000 2.488 98 H HA 0.535 5.092 4.556 0.001 0.000 0.322 98 H C -1.059 174.260 175.328 -0.015 0.000 1.078 98 H CA -0.534 55.519 56.048 0.009 0.000 1.260 98 H CB 2.411 32.184 29.762 0.018 0.000 1.425 98 H HN 0.468 nan 8.280 nan 0.000 0.471 99 L N 3.857 125.129 121.223 0.082 0.000 2.272 99 L HA 0.209 4.550 4.340 0.001 0.000 0.289 99 L C -0.036 176.855 176.870 0.034 0.000 1.032 99 L CA -0.538 54.317 54.840 0.025 0.000 0.810 99 L CB 1.030 43.086 42.059 -0.005 0.000 1.205 99 L HN 0.492 nan 8.230 nan 0.000 0.422 100 D N 6.713 127.123 120.400 0.017 0.000 2.325 100 D HA 0.241 4.881 4.640 0.001 0.000 0.251 100 D C -1.906 174.393 176.300 -0.001 0.000 1.196 100 D CA -2.054 51.951 54.000 0.009 0.000 0.866 100 D CB 1.803 42.604 40.800 0.002 0.000 1.101 100 D HN 0.390 nan 8.370 nan 0.000 0.476 101 P HA -0.084 nan 4.420 nan 0.000 0.225 101 P C 0.759 178.055 177.300 -0.007 0.000 1.148 101 P CA 0.672 63.771 63.100 -0.001 0.000 0.779 101 P CB 0.360 32.062 31.700 0.003 0.000 0.780 102 E N -0.576 119.620 120.200 -0.007 0.000 2.427 102 E HA -0.015 4.335 4.350 0.001 0.000 0.196 102 E C 0.551 177.142 176.600 -0.015 0.000 1.028 102 E CA 0.393 56.788 56.400 -0.010 0.000 0.864 102 E CB -0.131 29.564 29.700 -0.008 0.000 0.813 102 E HN 0.381 nan 8.360 nan 0.000 0.514 103 R N 1.660 122.148 120.500 -0.020 0.000 2.419 103 R HA 0.123 4.463 4.340 0.001 0.000 0.305 103 R C 1.049 177.330 176.300 -0.032 0.000 1.242 103 R CA -0.178 55.905 56.100 -0.029 0.000 1.105 103 R CB 0.524 30.802 30.300 -0.037 0.000 1.116 103 R HN -0.211 nan 8.270 nan 0.000 0.523 104 K N 1.821 122.205 120.400 -0.027 0.000 2.167 104 K HA -0.073 4.248 4.320 0.001 0.000 0.203 104 K C 1.296 177.878 176.600 -0.030 0.000 1.052 104 K CA 1.142 57.415 56.287 -0.025 0.000 0.956 104 K CB 0.311 32.800 32.500 -0.018 0.000 0.735 104 K HN 0.516 nan 8.250 nan 0.000 0.451 105 E N 0.741 120.920 120.200 -0.034 0.000 2.051 105 E HA -0.169 4.181 4.350 0.001 0.000 0.192 105 E C 1.912 178.480 176.600 -0.053 0.000 0.991 105 E CA 0.750 57.127 56.400 -0.038 0.000 0.799 105 E CB -0.147 29.532 29.700 -0.036 0.000 0.748 105 E HN 0.006 nan 8.360 nan 0.000 0.449 106 L N 1.770 122.954 121.223 -0.065 0.000 2.083 106 L HA -0.197 4.143 4.340 0.001 0.000 0.209 106 L C 2.272 179.086 176.870 -0.094 0.000 1.083 106 L CA 1.874 56.659 54.840 -0.092 0.000 0.752 106 L CB -0.395 41.605 42.059 -0.098 0.000 0.899 106 L HN 0.101 nan 8.230 nan 0.000 0.433 107 E N -0.529 119.632 120.200 -0.065 0.000 2.058 107 E HA -0.319 4.031 4.350 0.001 0.000 0.194 107 E C 2.119 178.691 176.600 -0.046 0.000 0.997 107 E CA 1.585 57.953 56.400 -0.052 0.000 0.801 107 E CB -0.270 29.412 29.700 -0.031 0.000 0.746 107 E HN 0.694 nan 8.360 nan 0.000 0.450 108 E N -0.042 120.135 120.200 -0.039 0.000 2.058 108 E HA -0.239 4.111 4.350 0.001 0.000 0.194 108 E C 1.959 178.536 176.600 -0.039 0.000 0.997 108 E CA 1.208 57.589 56.400 -0.031 0.000 0.801 108 E CB -0.213 29.472 29.700 -0.025 0.000 0.746 108 E HN 0.354 nan 8.360 nan 0.000 0.450 109 A N 1.017 123.801 122.820 -0.060 0.000 1.902 109 A HA -0.135 4.185 4.320 0.001 0.000 0.217 109 A C 2.234 179.759 177.584 -0.097 0.000 1.181 109 A CA 1.154 53.146 52.037 -0.075 0.000 0.623 109 A CB -0.661 18.284 19.000 -0.093 0.000 0.818 109 A HN 0.316 nan 8.150 nan 0.000 0.443 110 L N -0.631 120.503 121.223 -0.149 0.000 2.012 110 L HA -0.244 4.097 4.340 0.001 0.000 0.210 110 L C 2.638 179.530 176.870 0.036 0.000 1.073 110 L CA 1.952 56.671 54.840 -0.201 0.000 0.748 110 L CB -0.462 41.456 42.059 -0.234 0.000 0.891 110 L HN 0.350 nan 8.230 nan 0.000 0.431 111 K N -0.126 120.287 120.400 0.022 0.000 2.063 111 K HA -0.191 4.129 4.320 0.001 0.000 0.208 111 K C 2.162 178.788 176.600 0.043 0.000 1.048 111 K CA 1.530 57.844 56.287 0.045 0.000 0.928 111 K CB -0.324 32.185 32.500 0.016 0.000 0.713 111 K HN 0.317 nan 8.250 nan 0.000 0.442 112 A N 1.241 124.073 122.820 0.020 0.000 2.015 112 A HA -0.124 4.196 4.320 0.001 0.000 0.219 112 A C 1.336 178.938 177.584 0.029 0.000 1.163 112 A CA 1.313 53.358 52.037 0.012 0.000 0.646 112 A CB -0.025 18.971 19.000 -0.006 0.000 0.806 112 A HN 0.141 nan 8.150 nan 0.000 0.448 113 E N -0.965 119.280 120.200 0.076 0.000 2.437 113 E HA 0.283 4.633 4.350 0.001 0.000 0.195 113 E C 0.857 177.578 176.600 0.203 0.000 1.029 113 E CA 0.427 56.905 56.400 0.130 0.000 0.948 113 E CB -0.304 29.488 29.700 0.152 0.000 1.082 113 E HN 0.717 nan 8.360 nan 0.000 0.456 114 G N 1.201 110.081 108.800 0.133 0.000 2.147 114 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 114 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 114 G C -0.155 174.738 174.900 -0.013 0.000 1.005 114 G CA -0.278 44.836 45.100 0.023 0.000 0.713 114 G HN 0.171 nan 8.290 nan 0.000 0.515 115 F N 1.136 121.055 119.950 -0.052 0.000 2.396 115 F HA 0.663 5.190 4.527 0.001 0.000 0.343 115 F C 0.890 176.667 175.800 -0.039 0.000 1.104 115 F CA -0.363 57.608 58.000 -0.049 0.000 1.161 115 F CB 1.540 40.511 39.000 -0.048 0.000 1.146 115 F HN 0.329 nan 8.300 nan 0.000 0.522 116 A N 5.189 128.060 122.820 0.084 0.000 2.362 116 A HA 0.565 4.885 4.320 0.001 0.000 0.276 116 A C -0.593 177.044 177.584 0.088 0.000 1.153 116 A CA -0.498 51.574 52.037 0.058 0.000 0.813 116 A CB -0.087 18.920 19.000 0.010 0.000 1.081 116 A HN 0.760 nan 8.150 nan 0.000 0.507 117 L N 3.401 124.663 121.223 0.066 0.000 2.265 117 L HA 0.578 4.919 4.340 0.001 0.000 0.289 117 L C 1.057 177.952 176.870 0.041 0.000 1.033 117 L CA 0.131 55.004 54.840 0.056 0.000 0.814 117 L CB 0.563 42.645 42.059 0.039 0.000 1.203 117 L HN 1.216 nan 8.230 nan 0.000 0.423 118 G N 4.696 113.523 108.800 0.045 0.000 2.752 118 G HA2 -0.213 3.747 3.960 0.001 0.000 0.234 118 G HA3 -0.213 3.747 3.960 0.001 0.000 0.234 118 G C -1.748 173.171 174.900 0.032 0.000 1.367 118 G CA -0.233 44.890 45.100 0.039 0.000 0.879 118 G HN 0.637 nan 8.290 nan 0.000 0.563 119 P HA 0.306 nan 4.420 nan 0.000 0.255 119 P C 0.493 177.811 177.300 0.031 0.000 1.248 119 P CA -0.045 63.071 63.100 0.026 0.000 0.807 119 P CB 0.202 31.913 31.700 0.019 0.000 1.150 120 L N 0.302 121.548 121.223 0.038 0.000 2.439 120 L HA 0.137 4.477 4.340 0.001 0.000 0.269 120 L C 0.498 177.401 176.870 0.055 0.000 1.179 120 L CA 0.009 54.876 54.840 0.044 0.000 0.828 120 L CB 0.672 42.761 42.059 0.051 0.000 1.106 120 L HN -0.225 nan 8.230 nan 0.000 0.467 121 V N 3.582 123.525 119.914 0.048 0.000 2.680 121 V HA 0.372 4.492 4.120 0.001 0.000 0.309 121 V C -0.396 175.721 176.094 0.038 0.000 1.052 121 V CA -1.020 61.306 62.300 0.044 0.000 0.908 121 V CB 2.085 33.924 31.823 0.026 0.000 1.001 121 V HN 0.543 nan 8.190 nan 0.000 0.431 122 L N 4.666 125.904 121.223 0.025 0.000 2.360 122 L HA 0.666 5.006 4.340 0.001 0.000 0.276 122 L C 0.341 177.190 176.870 -0.035 0.000 1.121 122 L CA 0.475 55.296 54.840 -0.032 0.000 0.845 122 L CB 0.550 42.519 42.059 -0.150 0.000 1.143 122 L HN 0.792 nan 8.230 nan 0.000 0.452 123 A N 5.573 128.377 122.820 -0.027 0.000 2.303 123 A HA 0.781 5.101 4.320 0.001 0.000 0.320 123 A C -1.135 176.431 177.584 -0.029 0.000 1.192 123 A CA -0.522 51.502 52.037 -0.021 0.000 0.821 123 A CB 1.145 20.141 19.000 -0.007 0.000 1.188 123 A HN 0.560 nan 8.150 nan 0.000 0.492 124 V N 2.233 122.129 119.914 -0.029 0.000 2.760 124 V HA 0.625 4.745 4.120 0.001 0.000 0.309 124 V C -0.146 175.938 176.094 -0.017 0.000 1.077 124 V CA -0.694 61.589 62.300 -0.029 0.000 0.910 124 V CB 1.951 33.750 31.823 -0.041 0.000 1.008 124 V HN 0.983 nan 8.190 nan 0.000 0.424 125 R N 2.738 123.231 120.500 -0.011 0.000 2.439 125 R HA 0.735 5.076 4.340 0.001 0.000 0.310 125 R C -1.657 174.639 176.300 -0.006 0.000 0.955 125 R CA -0.389 55.707 56.100 -0.007 0.000 0.853 125 R CB 1.890 32.188 30.300 -0.004 0.000 1.171 125 R HN 0.560 nan 8.270 nan 0.000 0.449 126 V N 7.153 127.064 119.914 -0.005 0.000 2.406 126 V HA 0.176 4.296 4.120 0.001 0.000 0.272 126 V C 0.939 177.032 176.094 -0.002 0.000 1.043 126 V CA -0.263 62.035 62.300 -0.003 0.000 0.915 126 V CB 1.448 33.269 31.823 -0.003 0.000 0.988 126 V HN 0.856 nan 8.190 nan 0.000 0.466 127 L N 3.882 125.104 121.223 -0.001 0.000 2.357 127 L HA 0.517 4.858 4.340 0.001 0.000 0.211 127 L C 1.183 178.053 176.870 -0.001 0.000 1.075 127 L CA 0.878 55.717 54.840 -0.001 0.000 0.830 127 L CB -0.153 41.905 42.059 -0.000 0.000 0.996 127 L HN 0.944 nan 8.230 nan 0.000 0.467 128 G N -0.230 108.569 108.800 -0.001 0.000 2.661 128 G HA2 -0.166 3.794 3.960 0.001 0.000 0.685 128 G HA3 -0.166 3.794 3.960 0.001 0.000 0.685 128 G C -0.693 174.206 174.900 -0.002 0.000 1.298 128 G CA -0.659 44.441 45.100 -0.001 0.000 0.855 128 G HN -0.002 nan 8.290 nan 0.000 0.560 129 S N 0.119 115.818 115.700 -0.002 0.000 2.565 129 S HA 0.664 5.135 4.470 0.001 0.000 0.290 129 S C 1.009 175.607 174.600 -0.003 0.000 1.150 129 S CA -0.697 57.501 58.200 -0.003 0.000 1.058 129 S CB 1.356 64.554 63.200 -0.003 0.000 1.032 129 S HN 0.734 nan 8.310 nan 0.000 0.510 130 R N 0.000 120.497 120.500 -0.005 0.000 2.786 130 R HA 0.000 4.340 4.340 0.001 0.000 0.208 130 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 130 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535