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 2xkp_1_E DATA FIRST_RESID 6 DATA SEQUENCE NSLLTMFREL XXXKLPLQIE QFERGKTIFF PGDPAERVYL LVKGAVKLSR DATA SEQUENCE VYESGEEITV ALLRENSVFG VLSLLTGXRS DRFYHAVAFT PVQLFSVPIE DATA SEQUENCE FMQKALIERP ELANVMLQGL SSRILQTEMM IETLAHRDMG SRLVSFLLIL DATA SEQUENCE CRDFGIPSPD GITIDLKLSH QAIAEAIGST RVTVTRLLGD LRESKLIAIH DATA SEQUENCE KKRITVFNPV ALSQQ 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.539 175.510 0.048 0.000 1.280 6 N CA 0.000 53.071 53.050 0.035 0.000 0.885 6 N CB 0.000 38.504 38.487 0.029 0.000 1.341 7 S N 0.762 116.488 115.700 0.043 0.000 2.434 7 S HA -0.211 4.259 4.470 0.000 0.000 0.250 7 S C 1.901 176.546 174.600 0.076 0.000 1.102 7 S CA 1.946 60.176 58.200 0.051 0.000 1.104 7 S CB -0.478 62.748 63.200 0.044 0.000 0.957 7 S HN 0.494 nan 8.310 nan 0.000 0.456 8 L N 0.367 121.644 121.223 0.091 0.000 2.017 8 L HA -0.115 4.225 4.340 0.000 0.000 0.208 8 L C 2.339 179.318 176.870 0.182 0.000 1.073 8 L CA 1.043 55.971 54.840 0.147 0.000 0.745 8 L CB -0.402 41.726 42.059 0.116 0.000 0.894 8 L HN 0.322 nan 8.230 nan 0.000 0.432 9 L N -0.517 120.784 121.223 0.130 0.000 1.997 9 L HA -0.329 4.011 4.340 0.000 0.000 0.216 9 L C 2.586 179.520 176.870 0.106 0.000 1.074 9 L CA 2.327 57.259 54.840 0.154 0.000 0.763 9 L CB -0.640 41.504 42.059 0.141 0.000 0.890 9 L HN 0.411 nan 8.230 nan 0.000 0.434 10 T N -1.979 112.622 114.554 0.078 0.000 2.915 10 T HA -0.159 4.191 4.350 0.000 0.000 0.269 10 T C 2.016 176.728 174.700 0.020 0.000 1.071 10 T CA 1.683 63.806 62.100 0.038 0.000 1.132 10 T CB -0.488 68.401 68.868 0.034 0.000 0.878 10 T HN 0.420 nan 8.240 nan 0.000 0.479 11 M N 0.858 120.492 119.600 0.056 0.000 2.064 11 M HA 0.264 4.744 4.480 0.000 0.000 0.260 11 M C 2.310 178.590 176.300 -0.034 0.000 1.073 11 M CA 1.556 56.870 55.300 0.023 0.000 1.124 11 M CB -2.152 30.486 32.600 0.063 0.000 1.326 11 M HN 0.303 nan 8.290 nan 0.000 0.410 12 F N 0.068 119.939 119.950 -0.132 0.000 2.069 12 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 12 F C 2.696 178.238 175.800 -0.430 0.000 1.113 12 F CA 2.379 60.238 58.000 -0.234 0.000 1.214 12 F CB -0.414 38.468 39.000 -0.198 0.000 0.978 12 F HN 0.283 nan 8.300 nan 0.000 0.474 13 R N 0.282 120.570 120.500 -0.354 0.000 2.133 13 R HA -0.261 4.079 4.340 0.000 0.000 0.245 13 R C 2.045 178.188 176.300 -0.261 0.000 1.137 13 R CA 2.324 58.145 56.100 -0.464 0.000 0.947 13 R CB -0.658 29.503 30.300 -0.231 0.000 0.865 13 R HN 0.420 nan 8.270 nan 0.000 0.437 14 E N 0.078 120.180 120.200 -0.162 0.000 2.204 14 E HA -0.100 4.250 4.350 0.000 0.000 0.194 14 E C 1.320 177.843 176.600 -0.127 0.000 0.989 14 E CA 0.834 57.166 56.400 -0.113 0.000 0.824 14 E CB -0.263 29.392 29.700 -0.075 0.000 0.756 14 E HN 0.245 nan 8.360 nan 0.000 0.477 20 L N 1.219 122.433 121.223 -0.015 0.000 2.399 20 L HA 0.857 5.197 4.340 0.000 0.000 0.266 20 L C -2.087 174.755 176.870 -0.047 0.000 1.114 20 L CA -1.998 52.827 54.840 -0.025 0.000 0.804 20 L CB -0.195 41.850 42.059 -0.022 0.000 1.146 20 L HN 0.122 nan 8.230 nan 0.000 0.451 21 P HA 0.175 nan 4.420 nan 0.000 0.272 21 P C -1.022 176.249 177.300 -0.049 0.000 1.230 21 P CA -0.522 62.551 63.100 -0.044 0.000 0.788 21 P CB 0.835 32.527 31.700 -0.014 0.000 0.949 22 L N 2.371 123.550 121.223 -0.074 0.000 2.276 22 L HA 0.185 4.525 4.340 0.000 0.000 0.286 22 L C 0.464 177.419 176.870 0.143 0.000 1.061 22 L CA -0.180 54.638 54.840 -0.037 0.000 0.807 22 L CB 0.907 42.873 42.059 -0.155 0.000 1.177 22 L HN 0.452 nan 8.230 nan 0.000 0.429 23 Q N 3.620 123.533 119.800 0.188 0.000 2.293 23 Q HA 0.312 4.652 4.340 0.000 0.000 0.251 23 Q C -0.215 175.984 176.000 0.332 0.000 0.930 23 Q CA -0.426 55.516 55.803 0.232 0.000 0.893 23 Q CB 2.514 31.320 28.738 0.113 0.000 1.215 23 Q HN 0.580 nan 8.270 nan 0.000 0.425 24 I N 1.904 122.596 120.570 0.203 0.000 2.575 24 I HA -0.010 4.160 4.170 0.000 0.000 0.285 24 I C 0.192 176.287 176.117 -0.036 0.000 1.085 24 I CA 0.231 61.437 61.300 -0.157 0.000 1.403 24 I CB 0.649 38.460 38.000 -0.315 0.000 1.409 24 I HN 0.459 nan 8.210 nan 0.000 0.557 25 E N 6.089 126.278 120.200 -0.017 0.000 2.179 25 E HA 0.284 4.634 4.350 0.000 0.000 0.275 25 E C -1.087 175.571 176.600 0.096 0.000 0.945 25 E CA -0.850 55.596 56.400 0.077 0.000 0.792 25 E CB 1.478 31.342 29.700 0.272 0.000 1.125 25 E HN 0.413 nan 8.360 nan 0.000 0.397 26 Q N 1.624 121.409 119.800 -0.025 0.000 2.222 26 Q HA 0.455 4.795 4.340 0.000 0.000 0.252 26 Q C -1.006 174.911 176.000 -0.138 0.000 0.926 26 Q CA -0.149 55.649 55.803 -0.008 0.000 0.899 26 Q CB 1.179 29.885 28.738 -0.054 0.000 1.250 26 Q HN 0.447 nan 8.270 nan 0.000 0.441 27 F N 0.825 120.759 119.950 -0.026 0.000 2.617 27 F HA 0.193 4.720 4.527 -0.000 0.000 0.325 27 F C 0.106 175.882 175.800 -0.041 0.000 1.179 27 F CA -0.903 57.080 58.000 -0.028 0.000 0.965 27 F CB 1.655 40.634 39.000 -0.035 0.000 1.232 27 F HN 0.328 nan 8.300 nan 0.000 0.461 28 E N 1.881 122.125 120.200 0.074 0.000 2.422 28 E HA 0.122 4.472 4.350 0.000 0.000 0.260 28 E C 0.173 176.788 176.600 0.024 0.000 1.108 28 E CA -0.360 56.056 56.400 0.027 0.000 0.943 28 E CB 0.448 30.146 29.700 -0.003 0.000 0.961 28 E HN 0.406 nan 8.360 nan 0.000 0.443 29 R N 0.895 121.379 120.500 -0.025 0.000 2.537 29 R HA 0.083 4.423 4.340 0.000 0.000 0.281 29 R C 0.855 177.113 176.300 -0.070 0.000 0.988 29 R CA 1.276 57.331 56.100 -0.075 0.000 1.077 29 R CB -0.316 29.908 30.300 -0.126 0.000 0.932 29 R HN 0.747 nan 8.270 nan 0.000 0.409 30 G N 3.062 111.808 108.800 -0.091 0.000 2.253 30 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 30 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 30 G C 0.129 175.014 174.900 -0.025 0.000 0.998 30 G CA 0.452 45.509 45.100 -0.073 0.000 0.621 30 G HN 0.644 nan 8.290 nan 0.000 0.524 31 K N 1.738 122.150 120.400 0.021 0.000 2.401 31 K HA 0.443 4.763 4.320 0.000 0.000 0.278 31 K C 0.313 176.937 176.600 0.040 0.000 1.018 31 K CA 0.461 56.802 56.287 0.090 0.000 0.981 31 K CB 0.229 32.837 32.500 0.180 0.000 0.933 31 K HN 0.104 nan 8.250 nan 0.000 0.477 32 T N 5.088 119.646 114.554 0.006 0.000 2.869 32 T HA 0.178 4.528 4.350 0.000 0.000 0.295 32 T C 1.350 175.980 174.700 -0.116 0.000 0.987 32 T CA -0.320 61.644 62.100 -0.226 0.000 1.109 32 T CB 0.564 69.046 68.868 -0.643 0.000 0.932 32 T HN 0.515 nan 8.240 nan 0.000 0.518 33 I N 1.585 121.939 120.570 -0.360 0.000 2.628 33 I HA 0.200 4.370 4.170 0.000 0.000 0.255 33 I C 0.051 176.104 176.117 -0.106 0.000 1.119 33 I CA 0.506 61.597 61.300 -0.349 0.000 1.448 33 I CB 0.219 37.776 38.000 -0.738 0.000 1.133 33 I HN 0.596 nan 8.210 nan 0.000 0.438 34 F N -1.294 118.570 119.950 -0.143 0.000 2.628 34 F HA 0.599 5.126 4.527 0.000 0.000 0.309 34 F C -1.295 174.487 175.800 -0.030 0.000 1.108 34 F CA -1.998 55.993 58.000 -0.014 0.000 0.971 34 F CB 0.244 39.294 39.000 0.084 0.000 1.279 34 F HN -0.318 nan 8.300 nan 0.000 0.441 35 F N 1.787 121.992 119.950 0.424 0.000 2.399 35 F HA 0.627 5.154 4.527 0.000 0.000 0.334 35 F C -2.158 173.783 175.800 0.235 0.000 1.097 35 F CA -2.484 55.670 58.000 0.256 0.000 1.076 35 F CB 1.086 40.150 39.000 0.107 0.000 1.162 35 F HN 0.220 nan 8.300 nan 0.000 0.495 36 P HA 0.131 nan 4.420 nan 0.000 0.261 36 P C 0.664 178.073 177.300 0.182 0.000 1.183 36 P CA 1.189 64.426 63.100 0.228 0.000 0.761 36 P CB 0.469 32.282 31.700 0.188 0.000 0.785 37 G N 2.500 111.376 108.800 0.126 0.000 2.391 37 G HA2 -0.154 3.806 3.960 0.000 0.000 0.204 37 G HA3 -0.154 3.806 3.960 0.000 0.000 0.204 37 G C -0.248 174.698 174.900 0.077 0.000 1.012 37 G CA -0.480 44.673 45.100 0.089 0.000 0.651 37 G HN 0.493 nan 8.290 nan 0.000 0.494 38 D N 3.693 124.161 120.400 0.115 0.000 2.423 38 D HA 0.409 5.050 4.640 0.000 0.000 0.238 38 D C -1.879 174.439 176.300 0.030 0.000 1.142 38 D CA -0.717 53.343 54.000 0.100 0.000 0.884 38 D CB 0.755 41.663 40.800 0.180 0.000 1.199 38 D HN 0.270 nan 8.370 nan 0.000 0.438 39 P HA 0.034 nan 4.420 nan 0.000 0.265 39 P C -0.719 176.559 177.300 -0.036 0.000 1.193 39 P CA -0.274 62.826 63.100 -0.000 0.000 0.765 39 P CB 0.462 32.172 31.700 0.017 0.000 0.823 40 A N 3.156 125.934 122.820 -0.072 0.000 3.063 40 A HA 0.073 4.393 4.320 0.000 0.000 0.263 40 A C 1.208 178.754 177.584 -0.062 0.000 1.736 40 A CA -0.324 51.641 52.037 -0.120 0.000 1.408 40 A CB -1.090 17.825 19.000 -0.142 0.000 1.108 40 A HN 0.652 nan 8.150 nan 0.000 0.621 41 E N 0.239 120.419 120.200 -0.033 0.000 2.479 41 E HA 0.155 4.505 4.350 0.000 0.000 0.193 41 E C 0.421 177.002 176.600 -0.031 0.000 1.049 41 E CA -0.031 56.361 56.400 -0.014 0.000 0.870 41 E CB 0.356 30.063 29.700 0.012 0.000 0.944 41 E HN 0.583 nan 8.360 nan 0.000 0.492 42 R N 0.218 120.681 120.500 -0.062 0.000 2.740 42 R HA 0.530 4.870 4.340 0.000 0.000 0.273 42 R C -1.446 174.735 176.300 -0.198 0.000 0.998 42 R CA -0.849 55.147 56.100 -0.175 0.000 0.900 42 R CB 2.683 32.789 30.300 -0.324 0.000 1.223 42 R HN -0.077 nan 8.270 nan 0.000 0.466 43 V N 1.848 121.605 119.914 -0.263 0.000 2.815 43 V HA 0.580 4.700 4.120 0.000 0.000 0.314 43 V C -1.199 174.707 176.094 -0.314 0.000 1.064 43 V CA -0.795 61.432 62.300 -0.122 0.000 0.952 43 V CB 1.611 33.465 31.823 0.052 0.000 1.020 43 V HN 0.586 nan 8.190 nan 0.000 0.439 44 Y N 2.492 122.683 120.300 -0.182 0.000 2.545 44 Y HA 0.764 5.314 4.550 -0.000 0.000 0.348 44 Y C -0.588 175.044 175.900 -0.446 0.000 1.002 44 Y CA -1.107 56.763 58.100 -0.384 0.000 1.039 44 Y CB 1.934 39.737 38.460 -1.094 0.000 1.271 44 Y HN 0.489 nan 8.280 nan 0.000 0.467 45 L N 3.418 124.411 121.223 -0.383 0.000 2.372 45 L HA 0.563 4.903 4.340 0.000 0.000 0.274 45 L C -1.616 175.199 176.870 -0.093 0.000 0.988 45 L CA -0.845 53.708 54.840 -0.478 0.000 0.833 45 L CB 1.166 42.494 42.059 -1.218 0.000 1.236 45 L HN 0.614 nan 8.230 nan 0.000 0.410 46 L N 6.285 127.567 121.223 0.099 0.000 2.369 46 L HA 0.298 4.638 4.340 0.000 0.000 0.279 46 L C 0.323 177.193 176.870 0.001 0.000 1.108 46 L CA 0.553 55.458 54.840 0.109 0.000 0.852 46 L CB 1.123 43.257 42.059 0.125 0.000 1.169 46 L HN 0.635 nan 8.230 nan 0.000 0.452 47 V N 3.416 123.302 119.914 -0.046 0.000 2.436 47 V HA 0.230 4.350 4.120 0.000 0.000 0.240 47 V C 0.653 176.728 176.094 -0.032 0.000 1.040 47 V CA 0.782 63.050 62.300 -0.054 0.000 1.052 47 V CB -0.415 31.318 31.823 -0.151 0.000 0.707 47 V HN 0.665 nan 8.190 nan 0.000 0.469 48 K N -0.929 119.451 120.400 -0.034 0.000 2.468 48 K HA 0.658 4.978 4.320 0.000 0.000 0.252 48 K C -0.102 176.501 176.600 0.005 0.000 0.932 48 K CA 0.492 56.774 56.287 -0.009 0.000 0.794 48 K CB 1.677 34.170 32.500 -0.011 0.000 1.241 48 K HN 0.458 nan 8.250 nan 0.000 0.428 49 G N 0.867 109.687 108.800 0.034 0.000 2.447 49 G HA2 0.313 4.273 3.960 0.000 0.000 0.220 49 G HA3 0.313 4.273 3.960 0.000 0.000 0.220 49 G C -1.473 173.483 174.900 0.092 0.000 1.261 49 G CA -0.426 44.705 45.100 0.051 0.000 1.000 49 G HN 0.870 nan 8.290 nan 0.000 0.515 50 A N -1.346 121.514 122.820 0.066 0.000 2.393 50 A HA 0.845 5.165 4.320 0.000 0.000 0.306 50 A C -0.575 176.964 177.584 -0.074 0.000 1.050 50 A CA -0.128 51.943 52.037 0.056 0.000 0.724 50 A CB 2.166 21.158 19.000 -0.013 0.000 1.248 50 A HN 1.889 nan 8.150 nan 0.000 0.424 51 V N 2.503 122.287 119.914 -0.217 0.000 2.495 51 V HA 0.464 4.584 4.120 0.000 0.000 0.298 51 V C 0.057 175.907 176.094 -0.407 0.000 1.031 51 V CA -0.640 61.422 62.300 -0.396 0.000 0.871 51 V CB 1.838 33.211 31.823 -0.750 0.000 0.988 51 V HN 0.876 nan 8.190 nan 0.000 0.432 52 K N 5.706 125.884 120.400 -0.371 0.000 2.316 52 K HA 0.542 4.862 4.320 0.000 0.000 0.267 52 K C -1.127 175.238 176.600 -0.392 0.000 1.025 52 K CA -0.568 55.508 56.287 -0.351 0.000 0.896 52 K CB 0.855 33.211 32.500 -0.240 0.000 1.124 52 K HN 0.624 nan 8.250 nan 0.000 0.451 53 L N 4.116 125.119 121.223 -0.365 0.000 2.281 53 L HA 0.232 4.572 4.340 0.000 0.000 0.285 53 L C -0.184 176.500 176.870 -0.310 0.000 1.074 53 L CA -0.336 54.305 54.840 -0.332 0.000 0.817 53 L CB 1.240 43.123 42.059 -0.293 0.000 1.168 53 L HN 0.740 nan 8.230 nan 0.000 0.434 54 S N 2.531 118.100 115.700 -0.218 0.000 2.568 54 S HA 0.725 5.195 4.470 0.000 0.000 0.293 54 S C -0.758 173.844 174.600 0.004 0.000 1.089 54 S CA -1.081 57.045 58.200 -0.124 0.000 0.945 54 S CB 2.573 65.755 63.200 -0.031 0.000 1.077 54 S HN 0.495 nan 8.310 nan 0.000 0.485 55 R N 1.355 121.870 120.500 0.026 0.000 2.265 55 R HA 0.602 4.942 4.340 0.000 0.000 0.328 55 R C -1.590 174.739 176.300 0.048 0.000 0.969 55 R CA -0.753 55.431 56.100 0.140 0.000 0.832 55 R CB 0.457 30.831 30.300 0.122 0.000 1.139 55 R HN 0.601 nan 8.270 nan 0.000 0.457 56 V N 6.519 126.462 119.914 0.047 0.000 2.432 56 V HA 0.329 4.449 4.120 0.000 0.000 0.275 56 V C -0.369 175.676 176.094 -0.082 0.000 1.043 56 V CA -0.494 61.838 62.300 0.053 0.000 0.925 56 V CB 0.716 32.590 31.823 0.085 0.000 0.985 56 V HN 0.630 nan 8.190 nan 0.000 0.466 57 Y N 2.011 122.359 120.300 0.081 0.000 2.320 57 Y HA 0.214 4.764 4.550 -0.000 0.000 0.324 57 Y C 1.502 177.433 175.900 0.051 0.000 1.190 57 Y CA -0.264 57.874 58.100 0.063 0.000 1.215 57 Y CB 1.005 39.494 38.460 0.048 0.000 1.221 57 Y HN 0.657 nan 8.280 nan 0.000 0.486 58 E N 0.520 120.828 120.200 0.181 0.000 2.267 58 E HA -0.161 4.189 4.350 0.000 0.000 0.197 58 E C 1.510 178.180 176.600 0.116 0.000 0.998 58 E CA 1.309 57.779 56.400 0.116 0.000 0.830 58 E CB 0.072 29.823 29.700 0.086 0.000 0.751 58 E HN 0.637 nan 8.360 nan 0.000 0.491 59 S N -0.927 114.865 115.700 0.152 0.000 2.507 59 S HA -0.024 4.446 4.470 0.000 0.000 0.235 59 S C 1.540 176.190 174.600 0.083 0.000 0.988 59 S CA 0.654 58.911 58.200 0.096 0.000 0.944 59 S CB 0.329 63.567 63.200 0.063 0.000 0.762 59 S HN 0.562 nan 8.310 nan 0.000 0.526 60 G N 0.490 109.358 108.800 0.113 0.000 2.349 60 G HA2 -0.193 3.767 3.960 0.000 0.000 0.213 60 G HA3 -0.193 3.767 3.960 0.000 0.000 0.213 60 G C 0.083 175.049 174.900 0.110 0.000 1.044 60 G CA 0.094 45.249 45.100 0.091 0.000 0.633 60 G HN 0.842 nan 8.290 nan 0.000 0.506 61 E N 1.297 121.567 120.200 0.117 0.000 2.398 61 E HA 0.589 4.939 4.350 0.000 0.000 0.263 61 E C 0.067 176.797 176.600 0.217 0.000 1.046 61 E CA 0.747 57.215 56.400 0.112 0.000 0.908 61 E CB 0.372 30.087 29.700 0.025 0.000 0.963 61 E HN 0.677 nan 8.360 nan 0.000 0.431 62 E N 0.019 120.318 120.200 0.165 0.000 2.244 62 E HA 0.643 4.993 4.350 0.000 0.000 0.266 62 E C -1.082 175.609 176.600 0.151 0.000 0.914 62 E CA -0.764 55.745 56.400 0.182 0.000 0.794 62 E CB 1.863 31.637 29.700 0.123 0.000 1.210 62 E HN 0.527 nan 8.360 nan 0.000 0.414 63 I N 1.078 121.745 120.570 0.160 0.000 2.498 63 I HA 0.148 4.318 4.170 0.000 0.000 0.290 63 I C -0.469 175.644 176.117 -0.007 0.000 1.032 63 I CA -0.168 61.185 61.300 0.088 0.000 1.073 63 I CB 2.333 40.438 38.000 0.174 0.000 1.251 63 I HN 0.341 nan 8.210 nan 0.000 0.426 64 T N 5.778 120.292 114.554 -0.068 0.000 2.729 64 T HA 0.164 4.514 4.350 0.000 0.000 0.296 64 T C 1.212 175.820 174.700 -0.154 0.000 0.928 64 T CA -0.307 61.715 62.100 -0.131 0.000 1.045 64 T CB 0.971 69.746 68.868 -0.157 0.000 0.902 64 T HN 0.338 nan 8.240 nan 0.000 0.500 65 V N 2.330 122.108 119.914 -0.226 0.000 2.649 65 V HA 0.315 4.435 4.120 0.000 0.000 0.248 65 V C 1.037 177.027 176.094 -0.174 0.000 1.054 65 V CA 1.018 63.170 62.300 -0.246 0.000 1.073 65 V CB -0.351 31.151 31.823 -0.536 0.000 0.699 65 V HN 1.005 nan 8.190 nan 0.000 0.463 66 A N -0.309 122.398 122.820 -0.189 0.000 2.530 66 A HA 0.625 4.945 4.320 0.000 0.000 0.297 66 A C -1.279 176.202 177.584 -0.172 0.000 1.059 66 A CA -0.437 51.520 52.037 -0.134 0.000 0.782 66 A CB 0.879 19.811 19.000 -0.115 0.000 1.301 66 A HN 0.150 nan 8.150 nan 0.000 0.394 67 L N 3.226 124.379 121.223 -0.116 0.000 2.259 67 L HA 0.417 4.758 4.340 0.000 0.000 0.288 67 L C -0.673 176.187 176.870 -0.017 0.000 1.051 67 L CA -0.377 54.368 54.840 -0.157 0.000 0.824 67 L CB 0.870 42.816 42.059 -0.189 0.000 1.206 67 L HN 0.660 nan 8.230 nan 0.000 0.429 68 L N 4.958 126.123 121.223 -0.096 0.000 2.350 68 L HA 0.481 4.821 4.340 0.000 0.000 0.275 68 L C 0.576 177.469 176.870 0.038 0.000 1.099 68 L CA -0.500 54.293 54.840 -0.078 0.000 0.808 68 L CB 0.691 42.606 42.059 -0.239 0.000 1.149 68 L HN 0.612 nan 8.230 nan 0.000 0.442 69 R N 2.064 122.525 120.500 -0.065 0.000 2.719 69 R HA 0.464 4.804 4.340 0.000 0.000 0.233 69 R C -0.445 175.794 176.300 -0.101 0.000 1.257 69 R CA -0.771 55.222 56.100 -0.179 0.000 1.109 69 R CB 0.460 30.383 30.300 -0.629 0.000 1.447 69 R HN 0.544 nan 8.270 nan 0.000 0.537 70 E N 1.073 121.210 120.200 -0.106 0.000 2.422 70 E HA 0.011 4.361 4.350 0.000 0.000 0.260 70 E C -0.357 176.215 176.600 -0.046 0.000 1.108 70 E CA -0.032 56.338 56.400 -0.050 0.000 0.943 70 E CB 0.190 29.866 29.700 -0.040 0.000 0.961 70 E HN 0.556 nan 8.360 nan 0.000 0.443 71 N N 0.325 119.014 118.700 -0.019 0.000 2.735 71 N HA -0.158 4.582 4.740 0.000 0.000 0.248 71 N C -1.232 174.278 175.510 0.000 0.000 1.083 71 N CA 0.801 53.846 53.050 -0.009 0.000 0.703 71 N CB -1.479 37.005 38.487 -0.005 0.000 1.005 71 N HN 0.180 nan 8.380 nan 0.000 0.550 72 S N -0.022 115.691 115.700 0.021 0.000 2.475 72 S HA 0.542 5.012 4.470 0.000 0.000 0.298 72 S C 0.606 175.286 174.600 0.133 0.000 1.119 72 S CA -0.743 57.497 58.200 0.067 0.000 1.085 72 S CB 2.602 65.836 63.200 0.057 0.000 1.028 72 S HN 0.109 nan 8.310 nan 0.000 0.489 73 V N 5.220 125.214 119.914 0.133 0.000 2.530 73 V HA 0.518 4.638 4.120 0.000 0.000 0.282 73 V C -0.187 176.084 176.094 0.295 0.000 1.048 73 V CA -0.080 62.316 62.300 0.160 0.000 0.997 73 V CB -0.382 31.545 31.823 0.173 0.000 0.987 73 V HN 0.809 nan 8.190 nan 0.000 0.477 74 F N 0.810 120.847 119.950 0.145 0.000 2.824 74 F HA 0.880 5.407 4.527 -0.000 0.000 0.330 74 F C 0.830 176.821 175.800 0.318 0.000 1.175 74 F CA -0.433 57.667 58.000 0.167 0.000 0.974 74 F CB 1.389 40.429 39.000 0.067 0.000 1.430 74 F HN 0.771 nan 8.300 nan 0.000 0.507 75 G N 0.399 109.454 108.800 0.425 0.000 2.148 75 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 75 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 75 G C 0.596 175.590 174.900 0.157 0.000 0.981 75 G CA 0.235 45.531 45.100 0.326 0.000 0.670 75 G HN 1.053 nan 8.290 nan 0.000 0.528 76 V N 0.122 120.143 119.914 0.178 0.000 2.764 76 V HA -0.219 3.901 4.120 0.000 0.000 0.261 76 V C 2.754 178.892 176.094 0.073 0.000 1.108 76 V CA 2.591 64.966 62.300 0.125 0.000 1.129 76 V CB -0.232 31.679 31.823 0.147 0.000 0.701 76 V HN 0.653 nan 8.190 nan 0.000 0.495 77 L N 0.955 122.198 121.223 0.034 0.000 2.079 77 L HA -0.179 4.161 4.340 0.000 0.000 0.210 77 L C 2.714 179.579 176.870 -0.009 0.000 1.081 77 L CA 2.638 57.477 54.840 -0.002 0.000 0.752 77 L CB -0.761 41.234 42.059 -0.106 0.000 0.896 77 L HN 0.559 nan 8.230 nan 0.000 0.433 78 S N -0.858 114.829 115.700 -0.022 0.000 2.400 78 S HA -0.225 4.245 4.470 0.000 0.000 0.232 78 S C 2.011 176.609 174.600 -0.003 0.000 1.025 78 S CA 1.602 59.789 58.200 -0.022 0.000 0.993 78 S CB -1.116 62.067 63.200 -0.028 0.000 0.808 78 S HN 0.565 nan 8.310 nan 0.000 0.478 79 L N 0.763 121.994 121.223 0.014 0.000 2.191 79 L HA 0.089 4.429 4.340 0.000 0.000 0.212 79 L C 0.860 177.739 176.870 0.015 0.000 1.103 79 L CA 0.536 55.386 54.840 0.016 0.000 0.769 79 L CB -0.770 41.308 42.059 0.031 0.000 0.908 79 L HN 0.318 nan 8.230 nan 0.000 0.438 80 L N 1.821 123.056 121.223 0.021 0.000 2.530 80 L HA 0.056 4.396 4.340 0.000 0.000 0.273 80 L C 0.590 177.467 176.870 0.011 0.000 1.141 80 L CA -0.075 54.778 54.840 0.021 0.000 0.905 80 L CB -0.039 42.040 42.059 0.032 0.000 1.202 80 L HN 0.232 nan 8.230 nan 0.000 0.473 81 T N 0.293 114.851 114.554 0.006 0.000 2.909 81 T HA 0.802 5.152 4.350 0.000 0.000 0.286 81 T C 0.300 175.001 174.700 0.001 0.000 1.002 81 T CA -0.197 61.902 62.100 -0.001 0.000 1.074 81 T CB 2.306 71.171 68.868 -0.006 0.000 0.984 81 T HN 0.886 nan 8.240 nan 0.000 0.495 85 S N -0.211 115.488 115.700 -0.002 0.000 2.704 85 S HA 0.771 5.241 4.470 0.000 0.000 0.296 85 S C -1.606 172.991 174.600 -0.005 0.000 1.138 85 S CA -0.559 57.646 58.200 0.008 0.000 0.875 85 S CB 1.940 65.154 63.200 0.024 0.000 1.151 85 S HN 0.688 nan 8.310 nan 0.000 0.500 86 D N 1.106 121.514 120.400 0.014 0.000 2.185 86 D HA 0.429 5.069 4.640 0.000 0.000 0.247 86 D C -0.270 176.006 176.300 -0.040 0.000 1.027 86 D CA -0.584 53.415 54.000 -0.001 0.000 0.861 86 D CB 0.970 41.790 40.800 0.033 0.000 1.202 86 D HN 0.125 nan 8.370 nan 0.000 0.453 87 R N 0.777 121.190 120.500 -0.144 0.000 2.583 87 R HA 0.035 4.375 4.340 0.000 0.000 0.274 87 R C 0.658 176.887 176.300 -0.118 0.000 0.998 87 R CA 0.431 56.355 56.100 -0.294 0.000 1.081 87 R CB -0.099 30.038 30.300 -0.270 0.000 0.940 87 R HN 0.513 nan 8.270 nan 0.000 0.413 88 F N -0.979 118.910 119.950 -0.101 0.000 2.767 88 F HA 0.408 4.935 4.527 0.000 0.000 0.323 88 F C -0.417 175.373 175.800 -0.016 0.000 1.091 88 F CA -0.852 57.078 58.000 -0.117 0.000 1.192 88 F CB 0.045 38.893 39.000 -0.253 0.000 1.056 88 F HN 0.183 nan 8.300 nan 0.000 0.571 89 Y N 0.899 121.206 120.300 0.011 0.000 2.568 89 Y HA 0.422 4.972 4.550 0.000 0.000 0.327 89 Y C -0.078 175.995 175.900 0.288 0.000 1.163 89 Y CA -2.338 55.862 58.100 0.167 0.000 1.219 89 Y CB 0.301 38.832 38.460 0.119 0.000 1.308 89 Y HN 0.063 nan 8.280 nan 0.000 0.503 90 H N 0.769 119.985 119.070 0.244 0.000 2.595 90 H HA 0.695 5.251 4.556 0.000 0.000 0.313 90 H C -1.274 173.915 175.328 -0.233 0.000 1.023 90 H CA -0.903 55.163 56.048 0.029 0.000 1.218 90 H CB 0.763 30.531 29.762 0.011 0.000 1.403 90 H HN 0.778 nan 8.280 nan 0.000 0.477 91 A N 5.835 128.261 122.820 -0.657 0.000 2.269 91 A HA 0.495 4.815 4.320 0.000 0.000 0.302 91 A C -0.705 176.338 177.584 -0.902 0.000 1.266 91 A CA -0.480 50.934 52.037 -1.039 0.000 0.894 91 A CB 0.281 18.097 19.000 -1.973 0.000 1.147 91 A HN 0.438 nan 8.150 nan 0.000 0.537 92 V N 1.372 120.836 119.914 -0.750 0.000 2.789 92 V HA 0.691 4.811 4.120 0.000 0.000 0.311 92 V C 0.548 176.415 176.094 -0.379 0.000 1.073 92 V CA -0.738 61.223 62.300 -0.565 0.000 0.921 92 V CB 1.585 33.092 31.823 -0.526 0.000 1.009 92 V HN 1.136 nan 8.190 nan 0.000 0.426 93 A N 2.551 125.210 122.820 -0.268 0.000 2.444 93 A HA 0.390 4.710 4.320 0.000 0.000 0.287 93 A C 0.529 178.058 177.584 -0.092 0.000 1.195 93 A CA -0.014 51.924 52.037 -0.165 0.000 0.858 93 A CB -0.508 18.457 19.000 -0.058 0.000 1.117 93 A HN 0.940 nan 8.150 nan 0.000 0.521 94 F N 3.079 122.896 119.950 -0.222 0.000 2.234 94 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 94 F C 1.632 177.338 175.800 -0.156 0.000 1.089 94 F CA 1.882 59.764 58.000 -0.197 0.000 1.343 94 F CB 0.268 39.130 39.000 -0.231 0.000 1.040 94 F HN 0.590 nan 8.300 nan 0.000 0.498 95 T N -2.486 112.046 114.554 -0.037 0.000 2.841 95 T HA 0.505 4.855 4.350 0.000 0.000 0.276 95 T C -2.790 171.878 174.700 -0.054 0.000 1.003 95 T CA -2.386 59.660 62.100 -0.090 0.000 0.995 95 T CB 1.245 70.103 68.868 -0.016 0.000 1.260 95 T HN -0.332 nan 8.240 nan 0.000 0.581 96 P HA 0.407 nan 4.420 nan 0.000 0.268 96 P C -1.104 176.205 177.300 0.015 0.000 1.204 96 P CA -0.308 62.789 63.100 -0.005 0.000 0.768 96 P CB 0.555 32.249 31.700 -0.011 0.000 0.842 97 V N 4.595 124.541 119.914 0.053 0.000 2.656 97 V HA 0.298 4.418 4.120 0.000 0.000 0.307 97 V C -0.166 175.982 176.094 0.089 0.000 1.051 97 V CA -0.498 61.829 62.300 0.045 0.000 0.893 97 V CB 1.910 33.723 31.823 -0.016 0.000 0.999 97 V HN 0.448 nan 8.190 nan 0.000 0.426 98 Q N 4.849 124.664 119.800 0.025 0.000 2.322 98 Q HA 0.772 5.112 4.340 0.000 0.000 0.265 98 Q C -1.313 174.644 176.000 -0.071 0.000 0.985 98 Q CA -0.731 55.064 55.803 -0.013 0.000 0.849 98 Q CB 2.521 31.215 28.738 -0.073 0.000 1.274 98 Q HN 0.614 nan 8.270 nan 0.000 0.449 99 L N -1.621 119.556 121.223 -0.077 0.000 2.469 99 L HA 0.702 5.042 4.340 0.000 0.000 0.256 99 L C -1.442 175.294 176.870 -0.222 0.000 1.006 99 L CA -0.907 53.867 54.840 -0.111 0.000 0.832 99 L CB 0.931 43.029 42.059 0.064 0.000 1.421 99 L HN 0.310 nan 8.230 nan 0.000 0.410 100 F N 0.548 120.533 119.950 0.058 0.000 2.422 100 F HA 0.822 5.349 4.527 -0.000 0.000 0.333 100 F C 0.743 176.600 175.800 0.095 0.000 1.095 100 F CA -0.099 57.956 58.000 0.093 0.000 1.038 100 F CB 2.066 41.143 39.000 0.128 0.000 1.156 100 F HN 0.770 nan 8.300 nan 0.000 0.483 101 S N 1.390 117.252 115.700 0.271 0.000 2.566 101 S HA 0.935 5.405 4.470 0.000 0.000 0.298 101 S C -1.319 173.282 174.600 0.003 0.000 1.083 101 S CA -0.703 57.481 58.200 -0.026 0.000 0.978 101 S CB 1.870 64.961 63.200 -0.182 0.000 1.073 101 S HN 0.390 nan 8.310 nan 0.000 0.491 102 V N 2.346 122.199 119.914 -0.102 0.000 2.760 102 V HA 0.526 4.646 4.120 0.000 0.000 0.309 102 V C -2.699 173.340 176.094 -0.092 0.000 1.077 102 V CA -2.075 60.165 62.300 -0.100 0.000 0.910 102 V CB 1.985 33.734 31.823 -0.123 0.000 1.008 102 V HN 0.792 nan 8.190 nan 0.000 0.424 103 P HA 0.202 nan 4.420 nan 0.000 0.269 103 P C 0.901 178.258 177.300 0.095 0.000 1.209 103 P CA -0.032 63.118 63.100 0.083 0.000 0.776 103 P CB 0.778 32.620 31.700 0.237 0.000 0.876 104 I N 2.920 123.507 120.570 0.028 0.000 2.151 104 I HA -0.325 3.845 4.170 0.000 0.000 0.243 104 I C 1.701 177.819 176.117 0.002 0.000 1.080 104 I CA 2.028 63.328 61.300 0.000 0.000 1.339 104 I CB -0.482 37.510 38.000 -0.015 0.000 1.039 104 I HN 0.384 nan 8.210 nan 0.000 0.409 105 E N -0.120 120.070 120.200 -0.016 0.000 2.085 105 E HA -0.244 4.106 4.350 0.000 0.000 0.194 105 E C 2.083 178.600 176.600 -0.138 0.000 0.994 105 E CA 1.880 58.214 56.400 -0.110 0.000 0.801 105 E CB -0.543 29.034 29.700 -0.205 0.000 0.743 105 E HN 0.525 nan 8.360 nan 0.000 0.453 106 F N -0.002 119.900 119.950 -0.080 0.000 2.161 106 F HA -0.203 4.324 4.527 0.000 0.000 0.300 106 F C 2.342 178.065 175.800 -0.127 0.000 1.089 106 F CA 0.929 58.871 58.000 -0.097 0.000 1.282 106 F CB -0.205 38.733 39.000 -0.103 0.000 1.010 106 F HN 0.065 nan 8.300 nan 0.000 0.485 107 M N -0.533 119.086 119.600 0.033 0.000 2.175 107 M HA -0.207 4.273 4.480 0.000 0.000 0.264 107 M C 2.170 178.432 176.300 -0.064 0.000 1.063 107 M CA 1.512 56.767 55.300 -0.075 0.000 1.119 107 M CB -0.708 31.827 32.600 -0.108 0.000 1.377 107 M HN 0.145 nan 8.290 nan 0.000 0.415 108 Q N 0.401 120.169 119.800 -0.052 0.000 2.050 108 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 108 Q C 1.969 177.936 176.000 -0.056 0.000 0.980 108 Q CA 1.764 57.535 55.803 -0.053 0.000 0.840 108 Q CB 0.025 28.728 28.738 -0.058 0.000 0.898 108 Q HN 0.393 nan 8.270 nan 0.000 0.424 109 K N -0.573 119.787 120.400 -0.066 0.000 2.007 109 K HA -0.009 4.311 4.320 0.000 0.000 0.206 109 K C 2.111 178.684 176.600 -0.045 0.000 1.047 109 K CA 1.040 57.290 56.287 -0.062 0.000 0.937 109 K CB -0.350 32.098 32.500 -0.088 0.000 0.718 109 K HN 0.197 nan 8.250 nan 0.000 0.438 110 A N 2.082 124.879 122.820 -0.037 0.000 1.948 110 A HA -0.174 4.146 4.320 0.000 0.000 0.220 110 A C 2.763 180.313 177.584 -0.057 0.000 1.177 110 A CA 2.299 54.309 52.037 -0.045 0.000 0.636 110 A CB -1.317 17.645 19.000 -0.064 0.000 0.815 110 A HN 0.252 nan 8.150 nan 0.000 0.449 111 L N -0.551 120.636 121.223 -0.061 0.000 2.005 111 L HA -0.000 4.340 4.340 0.000 0.000 0.207 111 L C 2.637 179.487 176.870 -0.035 0.000 1.072 111 L CA 2.310 57.121 54.840 -0.049 0.000 0.744 111 L CB -1.673 40.359 42.059 -0.046 0.000 0.895 111 L HN 0.517 nan 8.230 nan 0.000 0.433 112 I N -0.512 120.037 120.570 -0.034 0.000 2.091 112 I HA -0.414 3.756 4.170 0.000 0.000 0.240 112 I C 2.756 178.858 176.117 -0.025 0.000 1.046 112 I CA 2.537 63.820 61.300 -0.028 0.000 1.306 112 I CB -0.409 37.572 38.000 -0.032 0.000 1.018 112 I HN 0.593 nan 8.210 nan 0.000 0.404 113 E N 0.319 120.503 120.200 -0.028 0.000 2.008 113 E HA -0.103 4.247 4.350 0.000 0.000 0.191 113 E C 1.596 178.183 176.600 -0.021 0.000 0.986 113 E CA 0.876 57.262 56.400 -0.023 0.000 0.807 113 E CB -0.241 29.445 29.700 -0.023 0.000 0.766 113 E HN 0.431 nan 8.360 nan 0.000 0.450 114 R N 2.869 123.354 120.500 -0.025 0.000 2.441 114 R HA 0.084 4.424 4.340 0.000 0.000 0.300 114 R C -2.045 174.243 176.300 -0.021 0.000 1.284 114 R CA -0.979 55.108 56.100 -0.023 0.000 1.069 114 R CB -1.057 29.226 30.300 -0.029 0.000 1.087 114 R HN 0.152 nan 8.270 nan 0.000 0.519 115 P HA -0.077 nan 4.420 nan 0.000 0.217 115 P C 1.556 178.851 177.300 -0.008 0.000 1.154 115 P CA 1.461 64.554 63.100 -0.012 0.000 0.841 115 P CB 0.204 31.898 31.700 -0.010 0.000 0.790 116 E N 0.334 120.530 120.200 -0.005 0.000 2.233 116 E HA -0.228 4.122 4.350 0.000 0.000 0.210 116 E C 1.912 178.513 176.600 0.002 0.000 1.046 116 E CA 1.953 58.353 56.400 -0.000 0.000 0.844 116 E CB -1.685 28.015 29.700 0.001 0.000 0.741 116 E HN 0.146 nan 8.360 nan 0.000 0.465 117 L N -0.632 120.590 121.223 -0.002 0.000 2.567 117 L HA 0.457 4.797 4.340 0.000 0.000 0.225 117 L C 2.778 179.651 176.870 0.005 0.000 1.119 117 L CA 0.918 55.760 54.840 0.003 0.000 0.871 117 L CB -0.168 41.887 42.059 -0.006 0.000 1.036 117 L HN 0.402 nan 8.230 nan 0.000 0.459 118 A N -0.149 122.670 122.820 -0.001 0.000 1.978 118 A HA -0.252 4.068 4.320 0.000 0.000 0.220 118 A C 2.220 179.815 177.584 0.017 0.000 1.170 118 A CA 1.783 53.822 52.037 0.004 0.000 0.636 118 A CB -0.603 18.396 19.000 -0.000 0.000 0.810 118 A HN 0.489 nan 8.150 nan 0.000 0.448 119 N N 0.348 119.058 118.700 0.016 0.000 2.223 119 N HA -0.127 4.613 4.740 0.000 0.000 0.185 119 N C 1.601 177.130 175.510 0.031 0.000 1.016 119 N CA 1.782 54.845 53.050 0.021 0.000 0.863 119 N CB -0.175 38.322 38.487 0.017 0.000 0.983 119 N HN 0.283 nan 8.380 nan 0.000 0.429 120 V N 1.150 121.087 119.914 0.037 0.000 2.379 120 V HA -0.143 3.977 4.120 0.000 0.000 0.245 120 V C 2.586 178.724 176.094 0.073 0.000 1.044 120 V CA 1.011 63.344 62.300 0.055 0.000 1.036 120 V CB -0.382 31.480 31.823 0.065 0.000 0.664 120 V HN 0.249 nan 8.190 nan 0.000 0.453 121 M N -0.466 119.179 119.600 0.074 0.000 2.117 121 M HA -0.093 4.387 4.480 0.000 0.000 0.262 121 M C 2.253 178.595 176.300 0.070 0.000 1.065 121 M CA 1.753 57.107 55.300 0.089 0.000 1.114 121 M CB -0.977 31.665 32.600 0.069 0.000 1.361 121 M HN 0.298 nan 8.290 nan 0.000 0.408 122 L N -0.443 120.810 121.223 0.050 0.000 2.083 122 L HA -0.250 4.090 4.340 0.000 0.000 0.209 122 L C 2.512 179.408 176.870 0.043 0.000 1.083 122 L CA 1.326 56.191 54.840 0.043 0.000 0.752 122 L CB -0.484 41.593 42.059 0.031 0.000 0.899 122 L HN 0.424 nan 8.230 nan 0.000 0.433 123 Q N -0.692 119.134 119.800 0.043 0.000 2.083 123 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 123 Q C 2.276 178.304 176.000 0.047 0.000 0.969 123 Q CA 1.238 57.065 55.803 0.039 0.000 0.838 123 Q CB -0.300 28.459 28.738 0.035 0.000 0.900 123 Q HN 0.572 nan 8.270 nan 0.000 0.436 124 G N 0.918 109.755 108.800 0.062 0.000 2.459 124 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 124 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 124 G C 1.272 176.215 174.900 0.072 0.000 1.183 124 G CA 0.748 45.892 45.100 0.072 0.000 0.776 124 G HN 0.137 nan 8.290 nan 0.000 0.552 125 L N 1.054 122.323 121.223 0.077 0.000 2.093 125 L HA 0.036 4.376 4.340 0.000 0.000 0.208 125 L C 3.138 180.044 176.870 0.059 0.000 1.085 125 L CA 1.579 56.464 54.840 0.075 0.000 0.755 125 L CB -0.727 41.377 42.059 0.075 0.000 0.904 125 L HN 0.152 nan 8.230 nan 0.000 0.435 126 S N -1.300 114.429 115.700 0.048 0.000 2.370 126 S HA -0.235 4.235 4.470 0.000 0.000 0.226 126 S C 2.258 176.878 174.600 0.034 0.000 1.033 126 S CA 1.564 59.787 58.200 0.038 0.000 1.011 126 S CB -0.380 62.839 63.200 0.031 0.000 0.852 126 S HN 0.467 nan 8.310 nan 0.000 0.457 127 S N 0.986 116.706 115.700 0.033 0.000 2.359 127 S HA -0.093 4.377 4.470 0.000 0.000 0.224 127 S C 2.073 176.689 174.600 0.026 0.000 1.035 127 S CA 0.907 59.121 58.200 0.023 0.000 1.018 127 S CB -0.187 63.024 63.200 0.019 0.000 0.876 127 S HN 0.365 nan 8.310 nan 0.000 0.448 128 R N 0.562 121.086 120.500 0.041 0.000 2.081 128 R HA 0.008 4.348 4.340 0.000 0.000 0.235 128 R C 2.293 178.621 176.300 0.047 0.000 1.131 128 R CA 1.305 57.433 56.100 0.048 0.000 0.960 128 R CB -0.883 29.462 30.300 0.074 0.000 0.856 128 R HN 0.508 nan 8.270 nan 0.000 0.436 129 I N 1.108 121.708 120.570 0.049 0.000 2.163 129 I HA -0.322 3.848 4.170 0.000 0.000 0.243 129 I C 2.385 178.524 176.117 0.035 0.000 1.085 129 I CA 1.468 62.796 61.300 0.047 0.000 1.347 129 I CB -0.369 37.657 38.000 0.044 0.000 1.044 129 I HN 0.111 nan 8.210 nan 0.000 0.408 130 L N -0.111 121.129 121.223 0.028 0.000 2.056 130 L HA -0.227 4.113 4.340 0.000 0.000 0.207 130 L C 2.666 179.547 176.870 0.018 0.000 1.078 130 L CA 1.344 56.196 54.840 0.020 0.000 0.749 130 L CB -0.674 41.394 42.059 0.014 0.000 0.901 130 L HN 0.316 nan 8.230 nan 0.000 0.433 131 Q N -0.451 119.358 119.800 0.016 0.000 2.096 131 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 131 Q C 2.194 178.208 176.000 0.023 0.000 0.982 131 Q CA 2.103 57.913 55.803 0.012 0.000 0.850 131 Q CB -0.304 28.435 28.738 0.002 0.000 0.901 131 Q HN 0.534 nan 8.270 nan 0.000 0.422 132 T N 0.960 115.531 114.554 0.029 0.000 2.777 132 T HA -0.142 4.208 4.350 0.000 0.000 0.266 132 T C 1.470 176.189 174.700 0.031 0.000 1.040 132 T CA 1.251 63.371 62.100 0.033 0.000 1.141 132 T CB -0.160 68.735 68.868 0.045 0.000 0.868 132 T HN 0.332 nan 8.240 nan 0.000 0.444 133 E N 0.417 120.633 120.200 0.028 0.000 2.153 133 E HA -0.072 4.278 4.350 0.000 0.000 0.194 133 E C 2.122 178.733 176.600 0.018 0.000 0.988 133 E CA 0.699 57.112 56.400 0.021 0.000 0.811 133 E CB -0.144 29.567 29.700 0.018 0.000 0.746 133 E HN 0.229 nan 8.360 nan 0.000 0.466 134 M N 0.029 119.643 119.600 0.023 0.000 2.080 134 M HA -0.151 4.329 4.480 0.000 0.000 0.260 134 M C 2.224 178.551 176.300 0.046 0.000 1.068 134 M CA 1.481 56.800 55.300 0.031 0.000 1.109 134 M CB -0.581 32.037 32.600 0.030 0.000 1.342 134 M HN 0.174 nan 8.290 nan 0.000 0.405 135 M N -0.046 119.583 119.600 0.049 0.000 2.159 135 M HA -0.105 4.375 4.480 0.000 0.000 0.263 135 M C 1.902 178.223 176.300 0.035 0.000 1.063 135 M CA 1.493 56.829 55.300 0.060 0.000 1.110 135 M CB -0.608 32.023 32.600 0.052 0.000 1.374 135 M HN 0.195 nan 8.290 nan 0.000 0.411 136 I N -0.600 119.981 120.570 0.019 0.000 2.163 136 I HA -0.339 3.831 4.170 0.000 0.000 0.243 136 I C 2.083 178.188 176.117 -0.020 0.000 1.085 136 I CA 1.575 62.877 61.300 0.002 0.000 1.347 136 I CB -0.712 37.289 38.000 0.002 0.000 1.044 136 I HN 0.361 nan 8.210 nan 0.000 0.408 137 E N 0.288 120.473 120.200 -0.025 0.000 2.118 137 E HA -0.201 4.149 4.350 0.000 0.000 0.195 137 E C 2.128 178.666 176.600 -0.103 0.000 0.992 137 E CA 1.901 58.251 56.400 -0.083 0.000 0.804 137 E CB -0.140 29.532 29.700 -0.046 0.000 0.741 137 E HN 0.502 nan 8.360 nan 0.000 0.458 138 T N 1.306 115.888 114.554 0.046 0.000 2.701 138 T HA -0.129 4.221 4.350 0.000 0.000 0.263 138 T C 1.686 176.469 174.700 0.139 0.000 1.040 138 T CA 0.743 62.954 62.100 0.184 0.000 1.147 138 T CB -0.202 68.772 68.868 0.177 0.000 0.865 138 T HN -0.002 nan 8.240 nan 0.000 0.426 139 L N 0.956 122.205 121.223 0.044 0.000 2.450 139 L HA 0.090 4.430 4.340 0.000 0.000 0.224 139 L C 2.386 179.257 176.870 0.001 0.000 1.149 139 L CA 0.815 55.663 54.840 0.013 0.000 0.816 139 L CB -0.882 41.170 42.059 -0.012 0.000 0.932 139 L HN 0.255 nan 8.230 nan 0.000 0.449 140 A N -2.962 119.831 122.820 -0.044 0.000 2.095 140 A HA 0.005 4.325 4.320 0.000 0.000 0.212 140 A C 0.839 178.382 177.584 -0.067 0.000 1.162 140 A CA -0.120 51.871 52.037 -0.076 0.000 0.753 140 A CB -0.462 18.464 19.000 -0.122 0.000 0.840 140 A HN 0.338 nan 8.150 nan 0.000 0.468 141 H N 0.825 119.895 119.070 0.001 0.000 3.140 141 H HA 0.025 4.581 4.556 0.000 0.000 0.316 141 H C 0.932 176.257 175.328 -0.004 0.000 0.986 141 H CA 0.537 56.585 56.048 0.001 0.000 1.397 141 H CB 0.546 30.310 29.762 0.004 0.000 1.377 141 H HN 0.401 nan 8.280 nan 0.000 0.585 142 R N 1.660 122.228 120.500 0.114 0.000 2.092 142 R HA -0.066 4.274 4.340 0.000 0.000 0.231 142 R C 0.350 176.681 176.300 0.051 0.000 1.119 142 R CA 0.885 57.020 56.100 0.059 0.000 0.970 142 R CB 0.040 30.363 30.300 0.039 0.000 0.864 142 R HN 0.657 nan 8.270 nan 0.000 0.440 143 D N 0.383 120.819 120.400 0.059 0.000 2.232 143 D HA 0.015 4.655 4.640 0.000 0.000 0.242 143 D C 0.716 177.022 176.300 0.010 0.000 1.093 143 D CA -0.307 53.707 54.000 0.023 0.000 0.845 143 D CB 1.639 42.445 40.800 0.010 0.000 1.124 143 D HN -0.220 nan 8.370 nan 0.000 0.467 144 M N 3.062 122.661 119.600 -0.001 0.000 2.202 144 M HA -0.003 4.477 4.480 0.000 0.000 0.262 144 M C 1.974 178.258 176.300 -0.028 0.000 1.063 144 M CA 1.876 57.169 55.300 -0.011 0.000 1.097 144 M CB -0.656 31.933 32.600 -0.018 0.000 1.382 144 M HN 0.676 nan 8.290 nan 0.000 0.413 145 G N -1.589 107.191 108.800 -0.035 0.000 2.440 145 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 145 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 145 G C 1.547 176.400 174.900 -0.078 0.000 1.154 145 G CA 1.157 46.229 45.100 -0.047 0.000 0.767 145 G HN 0.530 nan 8.290 nan 0.000 0.552 146 S N 0.273 115.898 115.700 -0.124 0.000 2.356 146 S HA -0.092 4.378 4.470 0.000 0.000 0.223 146 S C 2.344 176.783 174.600 -0.269 0.000 1.032 146 S CA 1.236 59.268 58.200 -0.281 0.000 1.005 146 S CB -0.236 62.679 63.200 -0.476 0.000 0.867 146 S HN 0.362 nan 8.310 nan 0.000 0.449 147 R N 0.515 120.944 120.500 -0.118 0.000 2.112 147 R HA -0.129 4.211 4.340 0.000 0.000 0.242 147 R C 2.250 178.576 176.300 0.042 0.000 1.137 147 R CA 1.412 57.523 56.100 0.020 0.000 0.944 147 R CB -0.679 29.642 30.300 0.034 0.000 0.857 147 R HN 0.243 nan 8.270 nan 0.000 0.435 148 L N 0.173 121.404 121.223 0.014 0.000 1.970 148 L HA -0.168 4.173 4.340 0.000 0.000 0.212 148 L C 2.112 179.021 176.870 0.065 0.000 1.071 148 L CA 1.677 56.552 54.840 0.058 0.000 0.751 148 L CB -0.807 41.255 42.059 0.005 0.000 0.889 148 L HN 0.021 nan 8.230 nan 0.000 0.432 149 V N -1.010 118.900 119.914 -0.007 0.000 2.287 149 V HA -0.322 3.798 4.120 0.000 0.000 0.248 149 V C 2.834 178.924 176.094 -0.007 0.000 1.053 149 V CA 1.917 64.202 62.300 -0.025 0.000 1.027 149 V CB -0.814 30.974 31.823 -0.058 0.000 0.646 149 V HN 0.666 nan 8.190 nan 0.000 0.447 150 S N -0.647 115.050 115.700 -0.006 0.000 2.359 150 S HA -0.255 4.215 4.470 0.000 0.000 0.224 150 S C 1.950 176.616 174.600 0.110 0.000 1.035 150 S CA 2.171 60.402 58.200 0.052 0.000 1.018 150 S CB -0.480 62.782 63.200 0.104 0.000 0.876 150 S HN 0.556 nan 8.310 nan 0.000 0.448 151 F N 2.059 122.003 119.950 -0.010 0.000 2.102 151 F HA 0.047 4.574 4.527 0.000 0.000 0.298 151 F C 1.929 177.721 175.800 -0.012 0.000 1.105 151 F CA 1.455 59.449 58.000 -0.010 0.000 1.239 151 F CB -0.706 38.282 39.000 -0.021 0.000 0.991 151 F HN 0.202 nan 8.300 nan 0.000 0.474 152 L N -0.226 120.939 121.223 -0.098 0.000 2.043 152 L HA -0.289 4.051 4.340 0.000 0.000 0.212 152 L C 2.574 179.341 176.870 -0.171 0.000 1.075 152 L CA 1.404 56.130 54.840 -0.189 0.000 0.752 152 L CB -0.844 41.166 42.059 -0.081 0.000 0.891 152 L HN 0.245 nan 8.230 nan 0.000 0.432 153 L N -0.616 120.549 121.223 -0.098 0.000 2.046 153 L HA -0.245 4.095 4.340 0.000 0.000 0.208 153 L C 2.488 179.305 176.870 -0.088 0.000 1.077 153 L CA 1.315 56.111 54.840 -0.073 0.000 0.747 153 L CB -0.366 41.672 42.059 -0.034 0.000 0.896 153 L HN 0.236 nan 8.230 nan 0.000 0.432 154 I N -0.218 120.290 120.570 -0.103 0.000 2.163 154 I HA -0.335 3.835 4.170 0.000 0.000 0.243 154 I C 2.381 178.415 176.117 -0.138 0.000 1.085 154 I CA 1.413 62.651 61.300 -0.104 0.000 1.347 154 I CB -0.246 37.713 38.000 -0.067 0.000 1.044 154 I HN 0.233 nan 8.210 nan 0.000 0.408 155 L N -0.353 120.736 121.223 -0.224 0.000 2.191 155 L HA -0.237 4.103 4.340 0.000 0.000 0.212 155 L C 2.637 179.503 176.870 -0.008 0.000 1.103 155 L CA 0.880 55.670 54.840 -0.084 0.000 0.769 155 L CB -0.690 41.193 42.059 -0.293 0.000 0.908 155 L HN 0.427 nan 8.230 nan 0.000 0.438 156 C N 0.280 119.535 119.300 -0.074 0.000 2.446 156 C HA -0.131 4.329 4.460 0.000 0.000 0.277 156 C C 2.855 177.807 174.990 -0.063 0.000 1.275 156 C CA 1.106 60.092 59.018 -0.053 0.000 1.727 156 C CB -0.855 26.850 27.740 -0.058 0.000 2.010 156 C HN 0.601 nan 8.230 nan 0.000 0.486 157 R N 0.463 120.910 120.500 -0.089 0.000 2.246 157 R HA 0.084 4.424 4.340 0.000 0.000 0.199 157 R C 1.062 177.251 176.300 -0.185 0.000 0.984 157 R CA 1.430 57.466 56.100 -0.107 0.000 1.015 157 R CB -0.404 29.845 30.300 -0.086 0.000 0.930 157 R HN 0.308 nan 8.270 nan 0.000 0.475 158 D N 0.206 120.441 120.400 -0.276 0.000 2.201 158 D HA 0.031 4.671 4.640 0.000 0.000 0.209 158 D C 0.399 176.180 176.300 -0.864 0.000 0.961 158 D CA 1.056 54.680 54.000 -0.627 0.000 0.861 158 D CB 0.185 40.489 40.800 -0.827 0.000 0.997 158 D HN 0.306 nan 8.370 nan 0.000 0.486 159 F N -0.153 119.740 119.950 -0.095 0.000 2.775 159 F HA 0.381 4.908 4.527 0.000 0.000 0.313 159 F C 1.147 176.909 175.800 -0.064 0.000 1.121 159 F CA -0.722 57.232 58.000 -0.077 0.000 1.206 159 F CB 0.617 39.566 39.000 -0.085 0.000 1.052 159 F HN -0.240 nan 8.300 nan 0.000 0.524 160 G N 1.943 110.763 108.800 0.033 0.000 2.403 160 G HA2 0.481 4.441 3.960 0.000 0.000 0.259 160 G HA3 0.481 4.441 3.960 0.000 0.000 0.259 160 G C -0.528 174.379 174.900 0.012 0.000 1.244 160 G CA -0.056 45.054 45.100 0.016 0.000 0.849 160 G HN 0.033 nan 8.290 nan 0.000 0.532 161 I N 3.360 123.941 120.570 0.018 0.000 2.466 161 I HA 0.295 4.465 4.170 0.000 0.000 0.289 161 I C -2.236 173.890 176.117 0.014 0.000 1.026 161 I CA -2.714 58.596 61.300 0.016 0.000 1.078 161 I CB 2.175 40.189 38.000 0.024 0.000 1.249 161 I HN 0.243 nan 8.210 nan 0.000 0.429 162 P HA 0.119 nan 4.420 nan 0.000 0.264 162 P C -0.543 176.771 177.300 0.023 0.000 1.193 162 P CA 0.394 63.504 63.100 0.017 0.000 0.763 162 P CB 0.596 32.304 31.700 0.014 0.000 0.810 163 S N 4.342 120.061 115.700 0.032 0.000 2.648 163 S HA 0.432 4.902 4.470 0.000 0.000 0.305 163 S C -1.590 173.037 174.600 0.045 0.000 1.094 163 S CA -1.168 57.056 58.200 0.039 0.000 0.983 163 S CB 1.167 64.397 63.200 0.050 0.000 1.101 163 S HN 0.288 nan 8.310 nan 0.000 0.514 164 P HA -0.054 nan 4.420 nan 0.000 0.218 164 P C 0.179 177.513 177.300 0.056 0.000 1.148 164 P CA 1.080 64.202 63.100 0.037 0.000 0.822 164 P CB 0.095 31.811 31.700 0.026 0.000 0.784 165 D N -1.301 119.152 120.400 0.088 0.000 2.340 165 D HA 0.260 4.900 4.640 0.000 0.000 0.217 165 D C 1.321 177.780 176.300 0.264 0.000 1.081 165 D CA 0.654 54.748 54.000 0.157 0.000 0.842 165 D CB 0.697 41.616 40.800 0.198 0.000 0.934 165 D HN 0.182 nan 8.370 nan 0.000 0.511 166 G N 0.458 109.355 108.800 0.162 0.000 2.247 166 G HA2 -0.009 3.951 3.960 0.000 0.000 0.229 166 G HA3 -0.009 3.951 3.960 0.000 0.000 0.229 166 G C -1.351 173.588 174.900 0.064 0.000 1.345 166 G CA -0.940 44.249 45.100 0.149 0.000 1.100 166 G HN 0.084 nan 8.290 nan 0.000 0.473 167 I N 1.029 121.614 120.570 0.025 0.000 2.412 167 I HA 0.552 4.722 4.170 0.000 0.000 0.296 167 I C -0.220 175.878 176.117 -0.031 0.000 0.987 167 I CA -0.581 60.718 61.300 -0.002 0.000 1.180 167 I CB 2.161 40.155 38.000 -0.010 0.000 1.340 167 I HN 0.375 nan 8.210 nan 0.000 0.455 168 T N 6.708 121.253 114.554 -0.014 0.000 2.833 168 T HA 0.481 4.831 4.350 0.000 0.000 0.297 168 T C -0.021 174.678 174.700 -0.003 0.000 1.015 168 T CA -0.397 61.693 62.100 -0.017 0.000 0.963 168 T CB 0.651 69.522 68.868 0.005 0.000 0.955 168 T HN 0.247 nan 8.240 nan 0.000 0.449 169 I N 3.071 123.631 120.570 -0.017 0.000 2.662 169 I HA 0.011 4.181 4.170 0.000 0.000 0.285 169 I C 0.837 176.963 176.117 0.014 0.000 1.161 169 I CA 0.159 61.462 61.300 0.005 0.000 1.415 169 I CB 0.309 38.285 38.000 -0.040 0.000 1.385 169 I HN 0.526 nan 8.210 nan 0.000 0.552 170 D N 8.344 128.779 120.400 0.058 0.000 3.057 170 D HA 0.365 5.005 4.640 0.000 0.000 0.246 170 D C -0.708 175.597 176.300 0.009 0.000 1.238 170 D CA 0.134 54.160 54.000 0.043 0.000 0.949 170 D CB -0.161 40.684 40.800 0.075 0.000 1.086 170 D HN 0.301 nan 8.370 nan 0.000 0.487 171 L N 0.491 121.697 121.223 -0.028 0.000 2.434 171 L HA 0.403 4.743 4.340 0.000 0.000 0.260 171 L C 0.103 176.964 176.870 -0.015 0.000 0.983 171 L CA -1.127 53.694 54.840 -0.032 0.000 0.820 171 L CB 2.339 44.348 42.059 -0.083 0.000 1.361 171 L HN -0.292 nan 8.230 nan 0.000 0.410 172 K N 2.942 123.312 120.400 -0.050 0.000 2.228 172 K HA 0.394 4.714 4.320 0.000 0.000 0.284 172 K C -0.931 175.656 176.600 -0.022 0.000 1.088 172 K CA 0.164 56.401 56.287 -0.085 0.000 0.941 172 K CB 0.210 32.610 32.500 -0.168 0.000 1.158 172 K HN 0.356 nan 8.250 nan 0.000 0.438 173 L N 3.587 124.841 121.223 0.052 0.000 2.277 173 L HA 0.186 4.527 4.340 0.000 0.000 0.284 173 L C 0.262 177.200 176.870 0.113 0.000 1.028 173 L CA -0.580 54.348 54.840 0.146 0.000 0.835 173 L CB 1.187 43.325 42.059 0.133 0.000 1.215 173 L HN 0.644 nan 8.230 nan 0.000 0.425 174 S N 0.602 116.357 115.700 0.092 0.000 2.579 174 S HA 0.087 4.557 4.470 0.000 0.000 0.275 174 S C 1.070 175.772 174.600 0.170 0.000 1.345 174 S CA -0.292 57.941 58.200 0.055 0.000 1.031 174 S CB 0.650 63.856 63.200 0.011 0.000 0.892 174 S HN 0.632 nan 8.310 nan 0.000 0.529 175 H N 0.388 119.471 119.070 0.021 0.000 2.423 175 H HA -0.107 4.449 4.556 0.000 0.000 0.297 175 H C 2.189 177.525 175.328 0.013 0.000 1.075 175 H CA 1.288 57.347 56.048 0.020 0.000 1.342 175 H CB 0.042 29.810 29.762 0.009 0.000 1.395 175 H HN 0.672 nan 8.280 nan 0.000 0.530 176 Q N 1.511 121.391 119.800 0.132 0.000 2.084 176 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 176 Q C 2.428 178.464 176.000 0.059 0.000 0.978 176 Q CA 1.713 57.558 55.803 0.070 0.000 0.844 176 Q CB -0.429 28.334 28.738 0.042 0.000 0.898 176 Q HN 0.432 nan 8.270 nan 0.000 0.426 177 A N 0.417 123.291 122.820 0.090 0.000 1.865 177 A HA -0.193 4.127 4.320 0.000 0.000 0.217 177 A C 2.209 179.815 177.584 0.036 0.000 1.191 177 A CA 1.797 53.897 52.037 0.106 0.000 0.623 177 A CB -0.950 18.190 19.000 0.233 0.000 0.826 177 A HN 0.493 nan 8.150 nan 0.000 0.444 178 I N -0.206 120.407 120.570 0.072 0.000 2.208 178 I HA -0.321 3.849 4.170 0.000 0.000 0.245 178 I C 2.976 179.012 176.117 -0.135 0.000 1.097 178 I CA 1.088 62.392 61.300 0.007 0.000 1.363 178 I CB -0.441 37.617 38.000 0.096 0.000 1.051 178 I HN 0.381 nan 8.210 nan 0.000 0.413 179 A N 0.655 123.440 122.820 -0.057 0.000 1.883 179 A HA -0.246 4.074 4.320 0.000 0.000 0.217 179 A C 2.164 179.685 177.584 -0.105 0.000 1.186 179 A CA 1.891 53.885 52.037 -0.071 0.000 0.624 179 A CB -0.641 18.347 19.000 -0.020 0.000 0.822 179 A HN 0.490 nan 8.150 nan 0.000 0.444 180 E N -0.683 119.465 120.200 -0.087 0.000 2.418 180 E HA 0.099 4.449 4.350 0.000 0.000 0.197 180 E C 1.873 178.380 176.600 -0.156 0.000 1.026 180 E CA 0.511 56.860 56.400 -0.085 0.000 0.862 180 E CB -0.108 29.570 29.700 -0.037 0.000 0.799 180 E HN 0.647 nan 8.360 nan 0.000 0.518 181 A N 1.148 123.797 122.820 -0.284 0.000 2.014 181 A HA 0.062 4.382 4.320 0.000 0.000 0.210 181 A C 2.034 179.319 177.584 -0.499 0.000 1.188 181 A CA 0.100 51.867 52.037 -0.449 0.000 0.731 181 A CB -0.165 18.386 19.000 -0.749 0.000 0.858 181 A HN 0.315 nan 8.150 nan 0.000 0.464 182 I N -4.363 115.921 120.570 -0.476 0.000 3.956 182 I HA 0.476 4.646 4.170 0.000 0.000 0.333 182 I C 1.003 177.022 176.117 -0.164 0.000 1.302 182 I CA 0.466 61.572 61.300 -0.323 0.000 1.122 182 I CB 0.038 37.855 38.000 -0.304 0.000 1.013 182 I HN 0.316 nan 8.210 nan 0.000 0.405 183 G N 1.857 110.571 108.800 -0.142 0.000 2.256 183 G HA2 -0.254 3.706 3.960 0.000 0.000 0.272 183 G HA3 -0.254 3.706 3.960 0.000 0.000 0.272 183 G C -0.032 174.826 174.900 -0.069 0.000 1.076 183 G CA 0.482 45.531 45.100 -0.086 0.000 0.882 183 G HN 0.661 nan 8.290 nan 0.000 0.497 184 S N -1.611 114.044 115.700 -0.074 0.000 2.971 184 S HA 0.928 5.398 4.470 0.000 0.000 0.320 184 S C 0.352 174.926 174.600 -0.044 0.000 1.111 184 S CA 0.890 59.057 58.200 -0.055 0.000 0.870 184 S CB 1.669 64.835 63.200 -0.057 0.000 1.331 184 S HN 1.600 nan 8.310 nan 0.000 0.635 185 T N -0.866 113.669 114.554 -0.031 0.000 2.924 185 T HA 0.513 4.863 4.350 0.000 0.000 0.291 185 T C 0.855 175.553 174.700 -0.003 0.000 1.045 185 T CA -0.758 61.332 62.100 -0.016 0.000 1.015 185 T CB 1.543 70.403 68.868 -0.013 0.000 1.103 185 T HN 0.487 nan 8.240 nan 0.000 0.496 186 R N 0.495 121.004 120.500 0.016 0.000 2.091 186 R HA -0.067 4.273 4.340 0.000 0.000 0.238 186 R C 2.062 178.394 176.300 0.053 0.000 1.136 186 R CA 1.476 57.606 56.100 0.050 0.000 0.959 186 R CB -0.993 29.339 30.300 0.054 0.000 0.856 186 R HN 0.628 nan 8.270 nan 0.000 0.437 187 V N 0.403 120.336 119.914 0.032 0.000 2.287 187 V HA -0.271 3.849 4.120 0.000 0.000 0.248 187 V C 2.262 178.363 176.094 0.010 0.000 1.053 187 V CA 2.371 64.687 62.300 0.027 0.000 1.027 187 V CB -0.487 31.345 31.823 0.015 0.000 0.646 187 V HN 0.466 nan 8.190 nan 0.000 0.447 188 T N -0.290 114.261 114.554 -0.005 0.000 2.674 188 T HA -0.207 4.143 4.350 0.000 0.000 0.265 188 T C 1.900 176.576 174.700 -0.040 0.000 1.039 188 T CA 1.928 64.016 62.100 -0.020 0.000 1.150 188 T CB -0.400 68.454 68.868 -0.024 0.000 0.864 188 T HN 0.452 nan 8.240 nan 0.000 0.427 189 V N 1.294 121.175 119.914 -0.054 0.000 2.343 189 V HA -0.192 3.928 4.120 0.000 0.000 0.247 189 V C 2.279 178.250 176.094 -0.205 0.000 1.051 189 V CA 2.504 64.734 62.300 -0.117 0.000 1.036 189 V CB -1.417 30.336 31.823 -0.117 0.000 0.654 189 V HN 0.496 nan 8.190 nan 0.000 0.451 190 T N 0.290 114.768 114.554 -0.128 0.000 2.685 190 T HA -0.215 4.135 4.350 0.000 0.000 0.268 190 T C 2.122 176.793 174.700 -0.047 0.000 1.034 190 T CA 2.103 64.169 62.100 -0.056 0.000 1.149 190 T CB -0.408 68.564 68.868 0.174 0.000 0.860 190 T HN 0.411 nan 8.240 nan 0.000 0.449 191 R N 0.491 120.972 120.500 -0.031 0.000 2.062 191 R HA 0.115 4.455 4.340 0.000 0.000 0.229 191 R C 2.493 178.772 176.300 -0.034 0.000 1.128 191 R CA 0.935 57.023 56.100 -0.019 0.000 0.960 191 R CB -0.788 29.505 30.300 -0.011 0.000 0.855 191 R HN 0.412 nan 8.270 nan 0.000 0.432 192 L N 0.657 121.848 121.223 -0.053 0.000 1.970 192 L HA -0.226 4.114 4.340 0.000 0.000 0.212 192 L C 2.615 179.447 176.870 -0.063 0.000 1.071 192 L CA 1.296 56.105 54.840 -0.053 0.000 0.751 192 L CB -0.698 41.327 42.059 -0.057 0.000 0.889 192 L HN 0.164 nan 8.230 nan 0.000 0.432 193 L N -0.243 120.913 121.223 -0.110 0.000 1.951 193 L HA -0.258 4.082 4.340 0.000 0.000 0.222 193 L C 2.676 179.516 176.870 -0.051 0.000 1.078 193 L CA 1.862 56.635 54.840 -0.112 0.000 0.778 193 L CB -1.498 40.420 42.059 -0.234 0.000 0.893 193 L HN 0.418 nan 8.230 nan 0.000 0.436 194 G N -0.644 108.135 108.800 -0.035 0.000 2.550 194 G HA2 -0.317 3.643 3.960 0.000 0.000 0.222 194 G HA3 -0.317 3.643 3.960 0.000 0.000 0.222 194 G C 1.035 175.940 174.900 0.008 0.000 1.113 194 G CA 1.403 46.507 45.100 0.008 0.000 0.748 194 G HN 0.393 nan 8.290 nan 0.000 0.585 195 D N -0.252 120.146 120.400 -0.004 0.000 2.323 195 D HA 0.074 4.714 4.640 0.000 0.000 0.209 195 D C 2.488 178.791 176.300 0.005 0.000 0.973 195 D CA 0.158 54.158 54.000 0.001 0.000 0.874 195 D CB 0.055 40.852 40.800 -0.005 0.000 0.930 195 D HN 0.343 nan 8.370 nan 0.000 0.521 196 L N 0.050 121.272 121.223 -0.002 0.000 2.270 196 L HA 0.066 4.406 4.340 0.000 0.000 0.210 196 L C 2.389 179.276 176.870 0.028 0.000 1.104 196 L CA 0.322 55.165 54.840 0.005 0.000 0.804 196 L CB 0.031 42.079 42.059 -0.018 0.000 0.937 196 L HN -0.106 nan 8.230 nan 0.000 0.450 197 R N 0.529 121.045 120.500 0.027 0.000 2.066 197 R HA -0.129 4.211 4.340 0.000 0.000 0.232 197 R C 1.986 178.328 176.300 0.070 0.000 1.131 197 R CA 1.297 57.428 56.100 0.053 0.000 0.955 197 R CB -0.362 29.966 30.300 0.046 0.000 0.851 197 R HN 0.481 nan 8.270 nan 0.000 0.432 198 E N 0.487 120.716 120.200 0.048 0.000 2.106 198 E HA -0.063 4.287 4.350 0.000 0.000 0.192 198 E C 1.737 178.364 176.600 0.045 0.000 0.984 198 E CA 0.896 57.321 56.400 0.042 0.000 0.806 198 E CB -0.026 29.690 29.700 0.028 0.000 0.750 198 E HN 0.156 nan 8.360 nan 0.000 0.458 199 S N 0.594 116.321 115.700 0.046 0.000 2.595 199 S HA -0.056 4.414 4.470 0.000 0.000 0.235 199 S C 0.387 175.032 174.600 0.075 0.000 0.974 199 S CA 0.388 58.617 58.200 0.047 0.000 0.942 199 S CB -0.064 63.159 63.200 0.038 0.000 0.766 199 S HN 0.163 nan 8.310 nan 0.000 0.536 200 K N -0.312 120.154 120.400 0.111 0.000 3.016 200 K HA -0.168 4.152 4.320 0.000 0.000 0.262 200 K C 0.427 177.219 176.600 0.321 0.000 1.043 200 K CA 0.405 56.803 56.287 0.184 0.000 0.761 200 K CB -2.167 30.364 32.500 0.052 0.000 1.230 200 K HN 0.380 nan 8.250 nan 0.000 0.485 201 L N -0.808 120.566 121.223 0.251 0.000 2.298 201 L HA 0.270 4.610 4.340 0.000 0.000 0.209 201 L C 1.265 178.189 176.870 0.090 0.000 1.084 201 L CA 0.532 55.508 54.840 0.226 0.000 0.816 201 L CB -0.017 42.094 42.059 0.087 0.000 0.967 201 L HN 0.384 nan 8.230 nan 0.000 0.460 202 I N -3.854 116.680 120.570 -0.060 0.000 3.264 202 I HA 0.879 5.049 4.170 0.000 0.000 0.315 202 I C -1.068 174.854 176.117 -0.325 0.000 1.154 202 I CA -0.946 60.098 61.300 -0.426 0.000 0.962 202 I CB 2.217 40.079 38.000 -0.229 0.000 1.265 202 I HN -0.237 nan 8.210 nan 0.000 0.463 203 A N 2.473 125.061 122.820 -0.387 0.000 2.572 203 A HA 0.876 5.196 4.320 0.000 0.000 0.295 203 A C -1.290 176.262 177.584 -0.052 0.000 1.072 203 A CA -0.559 51.423 52.037 -0.092 0.000 0.691 203 A CB 1.606 20.636 19.000 0.049 0.000 1.291 203 A HN 0.689 nan 8.150 nan 0.000 0.404 204 I N 1.471 122.061 120.570 0.034 0.000 2.533 204 I HA 0.462 4.632 4.170 0.000 0.000 0.290 204 I C -1.016 175.183 176.117 0.137 0.000 1.056 204 I CA -0.405 60.932 61.300 0.063 0.000 1.057 204 I CB 2.388 40.431 38.000 0.072 0.000 1.240 204 I HN 0.888 nan 8.210 nan 0.000 0.423 205 H N 6.778 125.850 119.070 0.004 0.000 2.954 205 H HA 0.283 4.839 4.556 0.000 0.000 0.361 205 H C -0.279 175.046 175.328 -0.004 0.000 1.122 205 H CA -1.184 54.867 56.048 0.004 0.000 1.217 205 H CB 1.357 31.124 29.762 0.008 0.000 1.776 205 H HN 0.539 nan 8.280 nan 0.000 0.533 206 K N 4.131 124.221 120.400 -0.516 0.000 3.088 206 K HA -0.293 4.027 4.320 0.000 0.000 0.273 206 K C -0.396 176.084 176.600 -0.199 0.000 1.111 206 K CA 1.634 57.660 56.287 -0.435 0.000 0.803 206 K CB -1.531 30.627 32.500 -0.570 0.000 1.226 206 K HN 0.879 nan 8.250 nan 0.000 0.485 207 K N -1.764 118.564 120.400 -0.120 0.000 3.553 207 K HA -0.146 4.174 4.320 0.000 0.000 0.303 207 K C -0.440 176.140 176.600 -0.034 0.000 1.327 207 K CA 1.670 57.916 56.287 -0.068 0.000 0.983 207 K CB -0.967 31.480 32.500 -0.088 0.000 1.275 207 K HN 0.698 nan 8.250 nan 0.000 0.453 208 R N 0.427 120.905 120.500 -0.037 0.000 2.445 208 R HA 0.536 4.876 4.340 0.000 0.000 0.308 208 R C 0.280 176.581 176.300 0.001 0.000 0.961 208 R CA -0.675 55.416 56.100 -0.015 0.000 0.862 208 R CB 1.234 31.523 30.300 -0.017 0.000 1.144 208 R HN 0.005 nan 8.270 nan 0.000 0.447 209 I N 1.665 122.226 120.570 -0.014 0.000 2.428 209 I HA 0.246 4.416 4.170 0.000 0.000 0.296 209 I C 0.014 176.083 176.117 -0.080 0.000 0.985 209 I CA -0.281 60.994 61.300 -0.042 0.000 1.260 209 I CB 2.054 40.025 38.000 -0.048 0.000 1.389 209 I HN 0.465 nan 8.210 nan 0.000 0.484 210 T N 5.461 119.926 114.554 -0.148 0.000 2.809 210 T HA 0.311 4.661 4.350 0.000 0.000 0.284 210 T C -0.591 173.855 174.700 -0.423 0.000 0.992 210 T CA -0.445 61.522 62.100 -0.220 0.000 0.957 210 T CB 1.750 70.504 68.868 -0.189 0.000 0.942 210 T HN 0.374 nan 8.240 nan 0.000 0.439 211 V N 4.957 124.680 119.914 -0.318 0.000 2.370 211 V HA 0.646 4.766 4.120 0.000 0.000 0.279 211 V C -1.006 174.932 176.094 -0.260 0.000 1.029 211 V CA -0.815 61.283 62.300 -0.337 0.000 0.870 211 V CB -0.281 31.445 31.823 -0.163 0.000 0.984 211 V HN 0.674 nan 8.190 nan 0.000 0.451 212 F N 5.086 125.034 119.950 -0.003 0.000 2.443 212 F HA 0.393 4.920 4.527 0.000 0.000 0.353 212 F C 1.210 177.007 175.800 -0.006 0.000 1.101 212 F CA -0.229 57.768 58.000 -0.004 0.000 1.226 212 F CB -0.189 38.809 39.000 -0.003 0.000 1.140 212 F HN 0.777 nan 8.300 nan 0.000 0.557 213 N N 2.543 121.350 118.700 0.178 0.000 2.650 213 N HA -0.169 4.571 4.740 0.000 0.000 0.272 213 N C -1.893 173.652 175.510 0.059 0.000 1.058 213 N CA 0.041 53.148 53.050 0.095 0.000 0.765 213 N CB -0.298 38.241 38.487 0.087 0.000 0.902 213 N HN 0.249 nan 8.380 nan 0.000 0.551 214 P HA -0.192 nan 4.420 nan 0.000 0.215 214 P C 1.619 178.925 177.300 0.010 0.000 1.157 214 P CA 1.792 64.897 63.100 0.008 0.000 0.868 214 P CB -0.126 31.569 31.700 -0.009 0.000 0.788 215 V N 0.587 120.508 119.914 0.012 0.000 2.265 215 V HA -0.376 3.744 4.120 0.000 0.000 0.259 215 V C 2.553 178.656 176.094 0.015 0.000 1.084 215 V CA 2.739 65.046 62.300 0.012 0.000 1.076 215 V CB -2.505 29.326 31.823 0.014 0.000 0.680 215 V HN 0.171 nan 8.190 nan 0.000 0.452 216 A N -0.114 122.720 122.820 0.023 0.000 1.872 216 A HA -0.057 4.263 4.320 0.000 0.000 0.214 216 A C 2.150 179.746 177.584 0.020 0.000 1.187 216 A CA 1.904 53.956 52.037 0.024 0.000 0.614 216 A CB -0.597 18.425 19.000 0.037 0.000 0.826 216 A HN 0.460 nan 8.150 nan 0.000 0.442 217 L N 0.383 121.619 121.223 0.020 0.000 2.079 217 L HA -0.152 4.188 4.340 0.000 0.000 0.210 217 L C 2.690 179.558 176.870 -0.002 0.000 1.081 217 L CA 2.177 57.022 54.840 0.009 0.000 0.752 217 L CB -0.460 41.598 42.059 -0.001 0.000 0.896 217 L HN 0.360 nan 8.230 nan 0.000 0.433 218 S N -1.213 114.487 115.700 -0.000 0.000 2.370 218 S HA -0.304 4.166 4.470 0.000 0.000 0.226 218 S C 1.888 176.489 174.600 0.002 0.000 1.033 218 S CA 1.480 59.680 58.200 -0.000 0.000 1.011 218 S CB -0.357 62.846 63.200 0.004 0.000 0.852 218 S HN 0.539 nan 8.310 nan 0.000 0.457 219 Q N 0.473 120.277 119.800 0.006 0.000 2.436 219 Q HA 0.062 4.402 4.340 0.000 0.000 0.209 219 Q C 0.988 176.990 176.000 0.004 0.000 0.965 219 Q CA 0.843 56.650 55.803 0.006 0.000 0.910 219 Q CB -0.008 28.735 28.738 0.008 0.000 0.980 219 Q HN 0.683 nan 8.270 nan 0.000 0.491 220 Q N 0.000 119.801 119.800 0.001 0.000 2.315 220 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 220 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 220 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 220 Q HN 0.000 nan 8.270 nan 0.000 0.481