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 1uxm_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKVVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 0.395 114.976 114.554 0.044 0.000 3.234 2 T HA 0.258 4.608 4.350 0.000 0.000 0.235 2 T C 0.684 175.438 174.700 0.089 0.000 0.971 2 T CA 0.992 63.131 62.100 0.065 0.000 1.292 2 T CB -0.123 68.779 68.868 0.057 0.000 0.994 2 T HN 0.636 nan 8.240 nan 0.000 0.412 3 K N 0.527 120.974 120.400 0.079 0.000 2.245 3 K HA 0.818 5.138 4.320 0.000 0.000 0.234 3 K C -1.269 175.370 176.600 0.065 0.000 1.021 3 K CA -0.732 55.611 56.287 0.093 0.000 0.898 3 K CB 2.213 34.767 32.500 0.090 0.000 1.163 3 K HN -0.015 nan 8.250 nan 0.000 0.459 4 V N 0.208 120.164 119.914 0.070 0.000 3.278 4 V HA 0.344 4.464 4.120 0.000 0.000 0.288 4 V C -1.740 174.401 176.094 0.078 0.000 1.514 4 V CA -0.884 61.451 62.300 0.058 0.000 1.051 4 V CB 2.397 34.242 31.823 0.038 0.000 1.163 4 V HN 0.536 nan 8.190 nan 0.000 0.458 5 V N 2.181 122.136 119.914 0.068 0.000 3.120 5 V HA 0.854 4.974 4.120 0.000 0.000 0.303 5 V C -1.516 174.624 176.094 0.077 0.000 1.238 5 V CA -0.188 62.144 62.300 0.053 0.000 1.008 5 V CB 1.969 33.779 31.823 -0.023 0.000 1.064 5 V HN 1.384 nan 8.190 nan 0.000 0.434 6 C N 5.630 124.991 119.300 0.102 0.000 2.608 6 C HA 0.824 5.284 4.460 0.000 0.000 0.325 6 C C -1.024 173.989 174.990 0.037 0.000 1.147 6 C CA -0.270 58.795 59.018 0.079 0.000 1.359 6 C CB 0.956 28.797 27.740 0.169 0.000 1.912 6 C HN 0.874 nan 8.230 nan 0.000 0.466 7 V N 6.725 126.645 119.914 0.009 0.000 2.350 7 V HA 0.417 4.537 4.120 0.000 0.000 0.276 7 V C -0.324 175.767 176.094 -0.005 0.000 1.028 7 V CA -0.412 61.886 62.300 -0.003 0.000 0.860 7 V CB 1.153 32.969 31.823 -0.011 0.000 0.990 7 V HN 0.703 nan 8.190 nan 0.000 0.453 8 L N 6.530 127.752 121.223 -0.002 0.000 2.281 8 L HA 0.533 4.873 4.340 0.000 0.000 0.285 8 L C 0.230 177.089 176.870 -0.018 0.000 1.074 8 L CA 0.401 55.236 54.840 -0.009 0.000 0.817 8 L CB 0.546 42.609 42.059 0.007 0.000 1.168 8 L HN 0.596 nan 8.230 nan 0.000 0.434 9 K N 1.468 121.852 120.400 -0.026 0.000 2.532 9 K HA 0.846 5.166 4.320 0.000 0.000 0.265 9 K C -0.416 176.165 176.600 -0.032 0.000 0.948 9 K CA -0.806 55.466 56.287 -0.026 0.000 0.842 9 K CB 2.859 35.347 32.500 -0.021 0.000 1.392 9 K HN 0.704 nan 8.250 nan 0.000 0.436 10 G N -0.143 108.640 108.800 -0.027 0.000 2.753 10 G HA2 0.153 4.113 3.960 0.000 0.000 0.303 10 G HA3 0.153 4.113 3.960 0.000 0.000 0.303 10 G C -0.924 173.965 174.900 -0.019 0.000 1.242 10 G CA -0.417 44.667 45.100 -0.027 0.000 0.810 10 G HN 0.538 nan 8.290 nan 0.000 0.515 11 D N 0.263 120.654 120.400 -0.015 0.000 2.325 11 D HA 0.275 4.915 4.640 0.000 0.000 0.225 11 D C 0.939 177.236 176.300 -0.006 0.000 1.096 11 D CA 0.731 54.726 54.000 -0.009 0.000 0.844 11 D CB 1.075 41.872 40.800 -0.005 0.000 0.925 11 D HN 0.458 nan 8.370 nan 0.000 0.513 12 G N 0.947 109.742 108.800 -0.008 0.000 3.085 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.264 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.264 12 G C -2.033 172.861 174.900 -0.010 0.000 1.206 12 G CA -0.513 44.583 45.100 -0.006 0.000 0.809 12 G HN -0.179 nan 8.290 nan 0.000 0.592 13 P HA 0.207 nan 4.420 nan 0.000 0.245 13 P C 0.221 177.507 177.300 -0.024 0.000 1.206 13 P CA -0.029 63.062 63.100 -0.015 0.000 0.781 13 P CB 0.229 31.921 31.700 -0.012 0.000 0.994 14 V N 2.568 122.464 119.914 -0.030 0.000 2.521 14 V HA 0.158 4.278 4.120 0.000 0.000 0.286 14 V C 0.441 176.515 176.094 -0.032 0.000 1.034 14 V CA 0.126 62.401 62.300 -0.041 0.000 1.045 14 V CB 0.003 31.795 31.823 -0.052 0.000 0.974 14 V HN 0.249 nan 8.190 nan 0.000 0.480 15 Q N 3.569 123.350 119.800 -0.032 0.000 2.340 15 Q HA 0.817 5.157 4.340 0.000 0.000 0.276 15 Q C -0.564 175.422 176.000 -0.023 0.000 1.048 15 Q CA -0.890 54.899 55.803 -0.024 0.000 0.832 15 Q CB 2.745 31.470 28.738 -0.021 0.000 1.373 15 Q HN 0.801 nan 8.270 nan 0.000 0.409 16 G N 1.224 110.014 108.800 -0.017 0.000 2.623 16 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 16 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 16 G C -1.684 173.206 174.900 -0.017 0.000 1.437 16 G CA -0.801 44.290 45.100 -0.015 0.000 0.798 16 G HN 0.560 nan 8.290 nan 0.000 0.488 17 I N 0.700 121.249 120.570 -0.035 0.000 2.534 17 I HA 0.429 4.599 4.170 0.000 0.000 0.288 17 I C -1.074 174.972 176.117 -0.117 0.000 1.077 17 I CA -0.796 60.468 61.300 -0.059 0.000 1.051 17 I CB 2.269 40.228 38.000 -0.068 0.000 1.234 17 I HN 0.146 nan 8.210 nan 0.000 0.425 18 I N 4.847 125.336 120.570 -0.136 0.000 2.447 18 I HA 0.336 4.506 4.170 0.000 0.000 0.287 18 I C -0.619 175.238 176.117 -0.434 0.000 1.023 18 I CA -0.718 60.404 61.300 -0.297 0.000 1.083 18 I CB 1.628 39.515 38.000 -0.188 0.000 1.245 18 I HN 0.578 nan 8.210 nan 0.000 0.434 19 N N 5.987 124.216 118.700 -0.784 0.000 2.473 19 N HA 0.645 5.385 4.740 0.000 0.000 0.291 19 N C -1.193 173.813 175.510 -0.841 0.000 1.083 19 N CA -0.223 52.295 53.050 -0.888 0.000 0.951 19 N CB 1.367 38.842 38.487 -1.686 0.000 1.164 19 N HN 0.254 nan 8.380 nan 0.000 0.480 20 F N 0.230 119.983 119.950 -0.329 0.000 2.563 20 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 20 F C 0.108 175.924 175.800 0.026 0.000 1.076 20 F CA -0.706 57.246 58.000 -0.079 0.000 0.921 20 F CB 2.092 41.072 39.000 -0.033 0.000 1.209 20 F HN 0.363 nan 8.300 nan 0.000 0.462 21 E N 1.935 122.342 120.200 0.346 0.000 2.321 21 E HA 0.248 4.598 4.350 0.000 0.000 0.278 21 E C -1.747 174.992 176.600 0.232 0.000 0.902 21 E CA -0.615 55.966 56.400 0.302 0.000 0.758 21 E CB 1.933 31.889 29.700 0.426 0.000 1.213 21 E HN 0.688 nan 8.360 nan 0.000 0.426 22 Q N 4.772 124.671 119.800 0.164 0.000 3.090 22 Q HA 0.197 4.537 4.340 0.000 0.000 0.241 22 Q C 0.005 176.058 176.000 0.089 0.000 0.958 22 Q CA -0.273 55.603 55.803 0.122 0.000 0.715 22 Q CB 0.697 29.499 28.738 0.106 0.000 1.298 22 Q HN 0.586 nan 8.270 nan 0.000 0.468 23 K N 0.954 121.403 120.400 0.081 0.000 2.334 23 K HA -0.215 4.105 4.320 0.000 0.000 0.204 23 K C -0.073 176.555 176.600 0.046 0.000 1.043 23 K CA 1.522 57.844 56.287 0.058 0.000 0.933 23 K CB 0.152 32.680 32.500 0.047 0.000 0.734 23 K HN 0.504 nan 8.250 nan 0.000 0.479 24 E N -2.157 118.071 120.200 0.047 0.000 2.421 24 E HA 0.040 4.390 4.350 0.000 0.000 0.278 24 E C -1.160 175.461 176.600 0.035 0.000 1.141 24 E CA -0.193 56.228 56.400 0.036 0.000 0.880 24 E CB 1.096 30.813 29.700 0.028 0.000 1.381 24 E HN 0.091 nan 8.360 nan 0.000 0.436 25 S N 0.867 116.582 115.700 0.026 0.000 2.614 25 S HA -0.020 4.450 4.470 0.000 0.000 0.251 25 S C 0.657 175.270 174.600 0.022 0.000 1.388 25 S CA 0.563 58.775 58.200 0.020 0.000 0.973 25 S CB -0.035 63.172 63.200 0.011 0.000 0.926 25 S HN 0.759 nan 8.310 nan 0.000 0.580 26 N N -0.724 117.985 118.700 0.015 0.000 2.810 26 N HA -0.177 4.563 4.740 0.000 0.000 0.231 26 N C 0.511 176.041 175.510 0.032 0.000 0.910 26 N CA 2.024 55.084 53.050 0.016 0.000 1.154 26 N CB -1.993 36.501 38.487 0.011 0.000 1.052 26 N HN 1.044 nan 8.380 nan 0.000 0.619 27 G N 0.529 109.352 108.800 0.038 0.000 2.527 27 G HA2 0.439 4.399 3.960 0.000 0.000 0.248 27 G HA3 0.439 4.399 3.960 0.000 0.000 0.248 27 G C -2.391 172.549 174.900 0.065 0.000 1.231 27 G CA -0.710 44.419 45.100 0.048 0.000 0.838 27 G HN 0.019 nan 8.290 nan 0.000 0.570 28 P HA 0.111 nan 4.420 nan 0.000 0.265 28 P C -0.230 177.135 177.300 0.109 0.000 1.187 28 P CA -0.201 62.949 63.100 0.083 0.000 0.766 28 P CB 0.812 32.553 31.700 0.068 0.000 0.820 29 V N 4.312 124.309 119.914 0.139 0.000 2.364 29 V HA 0.199 4.319 4.120 0.000 0.000 0.272 29 V C 0.735 176.950 176.094 0.202 0.000 1.036 29 V CA -0.391 62.023 62.300 0.191 0.000 0.880 29 V CB 0.718 32.686 31.823 0.242 0.000 0.991 29 V HN 0.404 nan 8.190 nan 0.000 0.460 30 K N 3.793 124.324 120.400 0.217 0.000 2.220 30 K HA 0.326 4.646 4.320 0.000 0.000 0.283 30 K C -0.443 176.346 176.600 0.315 0.000 1.098 30 K CA -0.106 56.321 56.287 0.233 0.000 0.928 30 K CB 1.235 33.868 32.500 0.222 0.000 1.214 30 K HN 0.624 nan 8.250 nan 0.000 0.442 31 V N 5.163 125.188 119.914 0.185 0.000 2.364 31 V HA 0.571 4.691 4.120 0.000 0.000 0.272 31 V C -1.162 174.977 176.094 0.076 0.000 1.036 31 V CA -0.473 61.802 62.300 -0.042 0.000 0.880 31 V CB -0.029 31.604 31.823 -0.318 0.000 0.991 31 V HN 0.732 nan 8.190 nan 0.000 0.460 32 W N 5.266 126.430 121.300 -0.226 0.000 3.033 32 W HA 0.997 5.657 4.660 -0.000 0.000 0.336 32 W C -0.260 176.166 176.519 -0.154 0.000 1.173 32 W CA -0.177 57.071 57.345 -0.162 0.000 1.185 32 W CB 1.322 30.722 29.460 -0.100 0.000 1.425 32 W HN 1.089 nan 8.180 nan 0.000 0.536 33 G N 0.604 109.374 108.800 -0.049 0.000 2.368 33 G HA2 0.444 4.404 3.960 0.000 0.000 0.269 33 G HA3 0.444 4.404 3.960 0.000 0.000 0.269 33 G C -1.495 173.371 174.900 -0.057 0.000 1.291 33 G CA -0.211 44.812 45.100 -0.129 0.000 0.903 33 G HN 1.333 nan 8.290 nan 0.000 0.483 34 S N -1.230 114.431 115.700 -0.065 0.000 2.556 34 S HA 0.802 5.272 4.470 0.000 0.000 0.271 34 S C -1.340 173.231 174.600 -0.048 0.000 1.135 34 S CA -0.703 57.467 58.200 -0.051 0.000 0.858 34 S CB 1.399 64.584 63.200 -0.025 0.000 1.114 34 S HN 0.965 nan 8.310 nan 0.000 0.468 35 I N 2.551 123.090 120.570 -0.052 0.000 2.582 35 I HA 0.549 4.719 4.170 0.000 0.000 0.292 35 I C -0.457 175.627 176.117 -0.055 0.000 1.066 35 I CA -0.795 60.477 61.300 -0.045 0.000 1.053 35 I CB 2.313 40.287 38.000 -0.042 0.000 1.241 35 I HN 0.531 nan 8.210 nan 0.000 0.421 36 K N 2.566 122.936 120.400 -0.050 0.000 2.400 36 K HA 0.680 5.000 4.320 0.000 0.000 0.246 36 K C 0.412 176.979 176.600 -0.055 0.000 0.995 36 K CA -0.632 55.626 56.287 -0.048 0.000 0.840 36 K CB 2.117 34.597 32.500 -0.032 0.000 1.293 36 K HN 0.906 nan 8.250 nan 0.000 0.445 37 G N 0.465 109.235 108.800 -0.050 0.000 2.141 37 G HA2 -0.188 3.772 3.960 0.000 0.000 0.242 37 G HA3 -0.188 3.772 3.960 0.000 0.000 0.242 37 G C -0.152 174.707 174.900 -0.068 0.000 0.982 37 G CA -0.370 44.703 45.100 -0.045 0.000 0.662 37 G HN 0.244 nan 8.290 nan 0.000 0.527 38 L N 1.870 123.027 121.223 -0.110 0.000 2.395 38 L HA 0.506 4.846 4.340 0.000 0.000 0.269 38 L C 1.517 178.332 176.870 -0.091 0.000 1.133 38 L CA 0.694 55.406 54.840 -0.213 0.000 0.812 38 L CB 0.746 42.594 42.059 -0.351 0.000 1.125 38 L HN 0.451 nan 8.230 nan 0.000 0.452 39 T N -0.432 114.119 114.554 -0.004 0.000 2.851 39 T HA 0.176 4.526 4.350 0.000 0.000 0.298 39 T C 0.226 175.084 174.700 0.264 0.000 0.977 39 T CA -0.785 61.414 62.100 0.165 0.000 1.126 39 T CB 0.743 69.744 68.868 0.222 0.000 0.916 39 T HN 0.582 nan 8.240 nan 0.000 0.529 40 E N 1.781 122.061 120.200 0.133 0.000 2.502 40 E HA 0.367 4.717 4.350 0.000 0.000 0.261 40 E C 0.744 177.417 176.600 0.122 0.000 0.974 40 E CA 0.742 57.207 56.400 0.108 0.000 0.936 40 E CB -0.508 29.226 29.700 0.057 0.000 0.926 40 E HN 1.138 nan 8.360 nan 0.000 0.459 41 G N 2.327 111.193 108.800 0.110 0.000 2.293 41 G HA2 -0.006 3.954 3.960 0.000 0.000 0.282 41 G HA3 -0.006 3.954 3.960 0.000 0.000 0.282 41 G C -1.647 173.295 174.900 0.071 0.000 1.299 41 G CA -0.602 44.528 45.100 0.049 0.000 1.018 41 G HN 0.427 nan 8.290 nan 0.000 0.478 42 L N 1.301 122.502 121.223 -0.036 0.000 2.360 42 L HA 0.706 5.046 4.340 0.000 0.000 0.271 42 L C 0.207 176.973 176.870 -0.174 0.000 1.057 42 L CA -0.651 54.187 54.840 -0.003 0.000 0.803 42 L CB 1.147 43.204 42.059 -0.004 0.000 1.207 42 L HN 0.672 nan 8.230 nan 0.000 0.445 43 H N 0.678 119.782 119.070 0.055 0.000 2.934 43 H HA 0.295 4.852 4.556 0.000 0.000 0.340 43 H C 0.066 175.461 175.328 0.113 0.000 1.008 43 H CA -0.666 55.437 56.048 0.091 0.000 1.317 43 H CB 1.874 31.685 29.762 0.082 0.000 1.670 43 H HN 0.763 nan 8.280 nan 0.000 0.516 44 G N 1.623 110.553 108.800 0.216 0.000 2.562 44 G HA2 0.152 4.112 3.960 0.000 0.000 0.233 44 G HA3 0.152 4.112 3.960 0.000 0.000 0.233 44 G C -0.820 174.109 174.900 0.048 0.000 1.266 44 G CA 0.232 45.397 45.100 0.108 0.000 0.852 44 G HN 0.461 nan 8.290 nan 0.000 0.581 45 F N 1.947 121.604 119.950 -0.489 0.000 2.991 45 F HA 0.466 4.993 4.527 -0.000 0.000 0.355 45 F C -0.784 174.824 175.800 -0.321 0.000 1.262 45 F CA -0.821 57.020 58.000 -0.264 0.000 1.127 45 F CB 0.850 39.809 39.000 -0.069 0.000 1.447 45 F HN 0.693 nan 8.300 nan 0.000 0.584 46 H N 2.875 121.892 119.070 -0.087 0.000 2.980 46 H HA 0.647 5.203 4.556 -0.000 0.000 0.367 46 H C -1.423 173.815 175.328 -0.149 0.000 1.206 46 H CA -1.443 54.515 56.048 -0.149 0.000 1.126 46 H CB 2.103 31.697 29.762 -0.280 0.000 1.838 46 H HN 0.266 nan 8.280 nan 0.000 0.552 47 V N 2.872 122.789 119.914 0.005 0.000 2.385 47 V HA 0.091 4.211 4.120 0.000 0.000 0.269 47 V C 0.084 176.222 176.094 0.074 0.000 1.043 47 V CA -0.180 62.117 62.300 -0.004 0.000 0.906 47 V CB 0.012 31.805 31.823 -0.050 0.000 0.995 47 V HN 0.711 nan 8.190 nan 0.000 0.467 48 H N 2.932 121.991 119.070 -0.018 0.000 2.495 48 H HA 0.212 4.768 4.556 -0.000 0.000 0.350 48 H C 0.854 176.115 175.328 -0.113 0.000 1.202 48 H CA -0.370 55.688 56.048 0.018 0.000 1.322 48 H CB 1.997 31.799 29.762 0.067 0.000 1.544 48 H HN 0.704 nan 8.280 nan 0.000 0.565 49 E N 1.523 121.629 120.200 -0.156 0.000 2.051 49 E HA -0.111 4.239 4.350 0.000 0.000 0.192 49 E C -0.425 175.854 176.600 -0.535 0.000 0.991 49 E CA 1.087 57.208 56.400 -0.465 0.000 0.799 49 E CB 0.245 29.323 29.700 -1.036 0.000 0.748 49 E HN 0.239 nan 8.360 nan 0.000 0.449 50 F N -0.864 119.119 119.950 0.055 0.000 2.450 50 F HA 0.428 4.955 4.527 -0.000 0.000 0.332 50 F C 0.952 176.744 175.800 -0.014 0.000 1.093 50 F CA -0.886 57.120 58.000 0.010 0.000 1.003 50 F CB 1.649 40.661 39.000 0.021 0.000 1.151 50 F HN -0.155 nan 8.300 nan 0.000 0.474 51 G N 1.014 109.903 108.800 0.149 0.000 3.709 51 G HA2 0.107 4.067 3.960 0.000 0.000 0.272 51 G HA3 0.107 4.067 3.960 0.000 0.000 0.272 51 G C -0.829 174.107 174.900 0.060 0.000 1.259 51 G CA -0.152 44.981 45.100 0.057 0.000 1.512 51 G HN 0.507 nan 8.290 nan 0.000 0.625 52 D N 0.321 120.778 120.400 0.095 0.000 2.349 52 D HA 0.102 4.742 4.640 0.000 0.000 0.232 52 D C 0.124 176.445 176.300 0.036 0.000 1.071 52 D CA -0.627 53.400 54.000 0.046 0.000 0.832 52 D CB 0.741 41.558 40.800 0.028 0.000 1.086 52 D HN 0.241 nan 8.370 nan 0.000 0.504 53 N N 2.905 121.611 118.700 0.011 0.000 2.338 53 N HA -0.043 4.697 4.740 0.000 0.000 0.251 53 N C 0.646 176.154 175.510 -0.003 0.000 1.199 53 N CA -0.081 52.970 53.050 0.002 0.000 0.879 53 N CB 0.487 38.971 38.487 -0.006 0.000 1.159 53 N HN 0.371 nan 8.380 nan 0.000 0.514 54 T N -2.477 112.075 114.554 -0.004 0.000 2.915 54 T HA 0.047 4.397 4.350 0.000 0.000 0.269 54 T C 1.043 175.739 174.700 -0.007 0.000 1.071 54 T CA 0.859 62.953 62.100 -0.010 0.000 1.132 54 T CB 0.007 68.864 68.868 -0.017 0.000 0.878 54 T HN 0.237 nan 8.240 nan 0.000 0.479 55 A N 0.563 123.382 122.820 -0.003 0.000 3.258 55 A HA 0.741 5.061 4.320 0.000 0.000 0.318 55 A C 1.078 178.661 177.584 -0.002 0.000 0.990 55 A CA -0.162 51.874 52.037 -0.002 0.000 0.885 55 A CB -0.445 18.556 19.000 0.001 0.000 1.090 55 A HN 1.002 nan 8.150 nan 0.000 0.479 56 G N -0.077 108.718 108.800 -0.008 0.000 2.596 56 G HA2 -0.365 3.595 3.960 0.000 0.000 0.295 56 G HA3 -0.365 3.595 3.960 0.000 0.000 0.295 56 G C 1.109 175.997 174.900 -0.021 0.000 1.240 56 G CA 0.467 45.558 45.100 -0.015 0.000 0.985 56 G HN 1.082 nan 8.290 nan 0.000 0.555 57 c N 0.662 119.240 118.600 -0.036 0.000 2.618 57 c HA 0.285 4.855 4.570 0.000 0.000 0.264 57 c C 2.972 177.034 174.090 -0.047 0.000 1.334 57 c CA 1.394 57.684 56.329 -0.066 0.000 1.731 57 c CB -1.339 41.104 42.510 -0.112 0.000 1.852 57 c HN 0.789 nan 8.230 nan 0.000 0.566 58 T N 1.498 116.048 114.554 -0.008 0.000 2.857 58 T HA -0.123 4.227 4.350 0.000 0.000 0.266 58 T C 1.959 176.697 174.700 0.063 0.000 1.048 58 T CA 1.877 63.993 62.100 0.026 0.000 1.139 58 T CB -0.305 68.579 68.868 0.026 0.000 0.874 58 T HN 0.735 nan 8.240 nan 0.000 0.455 59 S N 1.865 117.597 115.700 0.055 0.000 2.547 59 S HA 0.163 4.633 4.470 0.000 0.000 0.235 59 S C 2.251 176.954 174.600 0.173 0.000 0.980 59 S CA 0.528 58.776 58.200 0.081 0.000 0.941 59 S CB -0.490 62.730 63.200 0.033 0.000 0.763 59 S HN 0.493 nan 8.310 nan 0.000 0.532 60 A N 1.705 124.609 122.820 0.141 0.000 2.125 60 A HA 0.413 4.733 4.320 0.000 0.000 0.219 60 A C 1.644 179.421 177.584 0.321 0.000 1.156 60 A CA 0.874 53.021 52.037 0.184 0.000 0.671 60 A CB -1.495 17.520 19.000 0.024 0.000 0.794 60 A HN 1.471 nan 8.150 nan 0.000 0.459 61 G N -1.122 107.891 108.800 0.354 0.000 2.697 61 G HA2 -0.174 3.786 3.960 0.000 0.000 0.240 61 G HA3 -0.174 3.786 3.960 0.000 0.000 0.240 61 G C -2.228 172.836 174.900 0.273 0.000 1.346 61 G CA -0.157 45.158 45.100 0.359 0.000 0.887 61 G HN 0.510 nan 8.290 nan 0.000 0.569 62 P HA 0.252 nan 4.420 nan 0.000 0.302 62 P C -0.069 177.064 177.300 -0.278 0.000 1.307 62 P CA -0.453 62.583 63.100 -0.107 0.000 0.754 62 P CB 0.330 31.935 31.700 -0.159 0.000 1.298 63 H N -1.269 117.469 119.070 -0.553 0.000 2.848 63 H HA 0.048 4.604 4.556 -0.000 0.000 0.341 63 H C 0.043 175.136 175.328 -0.391 0.000 1.060 63 H CA -0.659 55.038 56.048 -0.585 0.000 1.444 63 H CB -0.086 29.328 29.762 -0.580 0.000 1.446 63 H HN 0.255 nan 8.280 nan 0.000 0.583 64 F N 3.693 123.477 119.950 -0.276 0.000 2.571 64 F HA -0.043 4.484 4.527 0.000 0.000 0.390 64 F C 0.214 175.853 175.800 -0.268 0.000 1.043 64 F CA -0.293 57.549 58.000 -0.264 0.000 1.164 64 F CB -0.095 38.784 39.000 -0.202 0.000 1.049 64 F HN 0.510 nan 8.300 nan 0.000 0.552 65 N N 7.717 126.044 118.700 -0.622 0.000 2.673 65 N HA 0.299 5.039 4.740 0.000 0.000 0.265 65 N C -2.201 173.009 175.510 -0.501 0.000 1.709 65 N CA -1.279 51.434 53.050 -0.561 0.000 0.792 65 N CB 0.512 38.722 38.487 -0.461 0.000 1.286 65 N HN 0.265 nan 8.380 nan 0.000 0.506 66 P HA -0.042 nan 4.420 nan 0.000 0.226 66 P C 0.896 178.066 177.300 -0.217 0.000 1.153 66 P CA 0.624 63.477 63.100 -0.410 0.000 0.777 66 P CB 0.631 32.058 31.700 -0.454 0.000 0.794 67 L N -0.751 120.330 121.223 -0.237 0.000 2.592 67 L HA 0.115 4.455 4.340 0.000 0.000 0.227 67 L C 0.385 177.211 176.870 -0.073 0.000 1.127 67 L CA 0.039 54.815 54.840 -0.107 0.000 0.884 67 L CB -0.566 41.439 42.059 -0.091 0.000 1.065 67 L HN -0.132 nan 8.230 nan 0.000 0.457 68 S N 0.952 116.595 115.700 -0.095 0.000 3.550 68 S HA -0.185 4.285 4.470 0.000 0.000 0.372 68 S C 0.464 175.057 174.600 -0.012 0.000 0.966 68 S CA 0.712 58.880 58.200 -0.052 0.000 1.229 68 S CB -1.116 62.061 63.200 -0.038 0.000 0.917 68 S HN 0.474 nan 8.310 nan 0.000 0.496 69 R N 0.721 121.233 120.500 0.020 0.000 2.944 69 R HA 0.533 4.873 4.340 0.000 0.000 0.233 69 R C 0.287 176.642 176.300 0.093 0.000 1.346 69 R CA -1.149 54.971 56.100 0.033 0.000 1.082 69 R CB 0.837 31.137 30.300 -0.001 0.000 1.434 69 R HN 0.366 nan 8.270 nan 0.000 0.510 70 K N 0.105 120.499 120.400 -0.011 0.000 2.106 70 K HA 0.241 4.561 4.320 0.000 0.000 0.246 70 K C -0.282 176.073 176.600 -0.409 0.000 0.987 70 K CA -0.721 55.534 56.287 -0.054 0.000 0.904 70 K CB 0.828 33.303 32.500 -0.042 0.000 1.071 70 K HN 0.488 nan 8.250 nan 0.000 0.453 71 H N -1.081 117.627 119.070 -0.604 0.000 2.771 71 H HA 0.349 4.905 4.556 -0.000 0.000 0.364 71 H C 0.158 175.258 175.328 -0.379 0.000 1.133 71 H CA 1.438 56.971 56.048 -0.858 0.000 1.423 71 H CB 0.841 30.407 29.762 -0.327 0.000 1.425 71 H HN 0.797 nan 8.280 nan 0.000 0.606 72 G N 1.264 109.495 108.800 -0.949 0.000 2.604 72 G HA2 0.449 4.409 3.960 0.000 0.000 0.242 72 G HA3 0.449 4.409 3.960 0.000 0.000 0.242 72 G C -0.572 174.068 174.900 -0.434 0.000 1.208 72 G CA -0.341 44.474 45.100 -0.475 0.000 0.912 72 G HN 0.918 nan 8.290 nan 0.000 0.502 73 G N -0.826 107.859 108.800 -0.191 0.000 2.489 73 G HA2 0.594 4.554 3.960 0.000 0.000 0.327 73 G HA3 0.594 4.554 3.960 0.000 0.000 0.327 73 G C -1.683 173.178 174.900 -0.065 0.000 1.189 73 G CA -1.084 43.961 45.100 -0.091 0.000 0.962 73 G HN 0.271 nan 8.290 nan 0.000 0.486 74 P HA -0.117 nan 4.420 nan 0.000 0.217 74 P C 1.513 178.815 177.300 0.004 0.000 1.148 74 P CA 1.269 64.378 63.100 0.015 0.000 0.834 74 P CB 0.308 32.038 31.700 0.049 0.000 0.783 75 K N -1.362 119.037 120.400 -0.003 0.000 2.356 75 K HA 0.063 4.383 4.320 0.000 0.000 0.195 75 K C 0.124 176.716 176.600 -0.014 0.000 1.037 75 K CA 0.356 56.642 56.287 -0.001 0.000 1.014 75 K CB -0.211 32.291 32.500 0.004 0.000 0.815 75 K HN 0.259 nan 8.250 nan 0.000 0.507 76 D N 1.819 122.199 120.400 -0.033 0.000 2.414 76 D HA -0.050 4.590 4.640 0.000 0.000 0.242 76 D C 1.122 177.398 176.300 -0.039 0.000 1.129 76 D CA 0.209 54.184 54.000 -0.041 0.000 0.885 76 D CB 1.294 42.052 40.800 -0.070 0.000 1.198 76 D HN 0.135 nan 8.370 nan 0.000 0.437 77 E N 1.283 121.466 120.200 -0.030 0.000 2.077 77 E HA -0.239 4.111 4.350 0.000 0.000 0.193 77 E C 0.134 176.710 176.600 -0.039 0.000 0.989 77 E CA 0.992 57.378 56.400 -0.024 0.000 0.800 77 E CB 0.211 29.902 29.700 -0.016 0.000 0.746 77 E HN 0.325 nan 8.360 nan 0.000 0.452 78 E N 0.435 120.602 120.200 -0.055 0.000 2.052 78 E HA 0.175 4.526 4.350 0.000 0.000 0.283 78 E C -0.840 175.678 176.600 -0.137 0.000 1.071 78 E CA -0.246 56.107 56.400 -0.078 0.000 0.851 78 E CB 0.451 30.109 29.700 -0.069 0.000 1.066 78 E HN 0.276 nan 8.360 nan 0.000 0.396 79 R N 1.769 122.176 120.500 -0.155 0.000 2.733 79 R HA 0.420 4.760 4.340 0.000 0.000 0.272 79 R C -1.282 174.911 176.300 -0.177 0.000 1.029 79 R CA -0.732 55.221 56.100 -0.245 0.000 0.888 79 R CB 0.547 30.751 30.300 -0.160 0.000 1.251 79 R HN 0.431 nan 8.270 nan 0.000 0.464 80 H N -0.364 118.607 119.070 -0.164 0.000 2.482 80 H HA 0.261 4.817 4.556 0.000 0.000 0.344 80 H C 0.736 175.971 175.328 -0.155 0.000 1.151 80 H CA -0.769 55.186 56.048 -0.154 0.000 1.300 80 H CB 1.950 31.653 29.762 -0.098 0.000 1.494 80 H HN 0.307 nan 8.280 nan 0.000 0.542 81 V N 2.081 121.942 119.914 -0.088 0.000 2.343 81 V HA -0.194 3.926 4.120 0.000 0.000 0.247 81 V C 2.319 178.447 176.094 0.057 0.000 1.051 81 V CA 2.201 64.452 62.300 -0.081 0.000 1.036 81 V CB -0.734 30.971 31.823 -0.198 0.000 0.654 81 V HN 1.058 nan 8.190 nan 0.000 0.451 82 G N -0.418 108.425 108.800 0.071 0.000 2.776 82 G HA2 -0.111 3.849 3.960 0.000 0.000 0.209 82 G HA3 -0.111 3.849 3.960 0.000 0.000 0.209 82 G C 0.254 175.161 174.900 0.013 0.000 1.145 82 G CA 0.066 45.199 45.100 0.055 0.000 0.791 82 G HN 0.465 nan 8.290 nan 0.000 0.530 83 D N 0.683 121.104 120.400 0.034 0.000 2.498 83 D HA 0.179 4.819 4.640 0.000 0.000 0.229 83 D C 1.328 177.693 176.300 0.108 0.000 1.188 83 D CA -0.022 53.997 54.000 0.032 0.000 1.028 83 D CB 0.801 41.515 40.800 -0.143 0.000 1.087 83 D HN 0.131 nan 8.370 nan 0.000 0.510 84 L N 0.829 122.179 121.223 0.212 0.000 2.592 84 L HA 0.161 4.501 4.340 0.000 0.000 0.227 84 L C 1.629 178.664 176.870 0.276 0.000 1.127 84 L CA 0.056 55.057 54.840 0.268 0.000 0.884 84 L CB -0.247 42.039 42.059 0.378 0.000 1.065 84 L HN 0.527 nan 8.230 nan 0.000 0.457 85 G N 0.618 109.574 108.800 0.260 0.000 2.531 85 G HA2 -0.279 3.681 3.960 0.000 0.000 0.274 85 G HA3 -0.279 3.681 3.960 0.000 0.000 0.274 85 G C -0.030 174.991 174.900 0.201 0.000 1.159 85 G CA -0.057 45.170 45.100 0.212 0.000 0.969 85 G HN 0.300 nan 8.290 nan 0.000 0.554 86 N N -0.548 118.232 118.700 0.133 0.000 2.906 86 N HA 0.734 5.474 4.740 0.000 0.000 0.327 86 N C -0.377 175.140 175.510 0.012 0.000 1.344 86 N CA 0.369 53.480 53.050 0.101 0.000 0.823 86 N CB 2.076 40.610 38.487 0.078 0.000 1.351 86 N HN 1.499 nan 8.380 nan 0.000 0.604 87 V N -2.775 117.126 119.914 -0.022 0.000 3.147 87 V HA 0.642 4.762 4.120 0.000 0.000 0.299 87 V C -0.852 175.228 176.094 -0.024 0.000 1.302 87 V CA -0.776 61.445 62.300 -0.132 0.000 1.015 87 V CB 1.372 32.978 31.823 -0.360 0.000 1.086 87 V HN 0.632 nan 8.190 nan 0.000 0.437 88 T N 1.883 116.418 114.554 -0.031 0.000 2.863 88 T HA 0.877 5.227 4.350 0.000 0.000 0.285 88 T C -0.052 174.658 174.700 0.018 0.000 1.009 88 T CA 0.007 62.121 62.100 0.024 0.000 0.989 88 T CB 1.675 70.549 68.868 0.011 0.000 1.004 88 T HN 1.521 nan 8.240 nan 0.000 0.455 89 A N 2.671 125.530 122.820 0.065 0.000 2.305 89 A HA 0.677 4.997 4.320 0.000 0.000 0.322 89 A C 0.176 177.779 177.584 0.032 0.000 1.187 89 A CA -0.887 51.169 52.037 0.031 0.000 0.825 89 A CB 0.312 19.328 19.000 0.027 0.000 1.164 89 A HN 0.896 nan 8.150 nan 0.000 0.498 90 D N 1.617 122.024 120.400 0.011 0.000 2.376 90 D HA 0.185 4.825 4.640 0.000 0.000 0.268 90 D C 0.843 177.152 176.300 0.015 0.000 1.252 90 D CA -0.117 53.889 54.000 0.011 0.000 1.041 90 D CB 0.191 40.992 40.800 0.002 0.000 1.109 90 D HN 0.391 nan 8.370 nan 0.000 0.552 91 K N -1.255 119.152 120.400 0.012 0.000 2.283 91 K HA 0.000 4.320 4.320 0.000 0.000 0.202 91 K C 0.435 177.040 176.600 0.009 0.000 1.048 91 K CA 1.067 57.361 56.287 0.012 0.000 0.948 91 K CB -0.176 32.329 32.500 0.009 0.000 0.742 91 K HN 0.210 nan 8.250 nan 0.000 0.458 92 D N 0.694 121.096 120.400 0.003 0.000 2.325 92 D HA 0.108 4.748 4.640 0.000 0.000 0.225 92 D C 0.515 176.812 176.300 -0.006 0.000 1.096 92 D CA 0.663 54.663 54.000 -0.001 0.000 0.844 92 D CB 0.367 41.165 40.800 -0.003 0.000 0.925 92 D HN 0.431 nan 8.370 nan 0.000 0.513 93 G N 0.877 109.674 108.800 -0.004 0.000 2.246 93 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 93 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 93 G C 0.127 175.005 174.900 -0.035 0.000 1.055 93 G CA 0.096 45.186 45.100 -0.017 0.000 0.851 93 G HN 0.266 nan 8.290 nan 0.000 0.500 94 V N -0.000 119.897 119.914 -0.028 0.000 2.378 94 V HA 0.772 4.892 4.120 0.000 0.000 0.288 94 V C 0.543 176.613 176.094 -0.040 0.000 1.016 94 V CA -0.468 61.811 62.300 -0.036 0.000 0.840 94 V CB 1.621 33.430 31.823 -0.024 0.000 0.994 94 V HN 1.157 nan 8.190 nan 0.000 0.431 95 A N 3.639 126.423 122.820 -0.061 0.000 2.260 95 A HA 0.562 4.882 4.320 0.000 0.000 0.312 95 A C -0.258 177.278 177.584 -0.080 0.000 1.321 95 A CA -0.473 51.521 52.037 -0.071 0.000 0.928 95 A CB 0.048 18.991 19.000 -0.094 0.000 1.158 95 A HN 0.751 nan 8.150 nan 0.000 0.542 96 D N 2.379 122.739 120.400 -0.066 0.000 2.274 96 D HA 0.374 5.014 4.640 0.000 0.000 0.239 96 D C -0.380 175.867 176.300 -0.088 0.000 1.104 96 D CA 0.208 54.175 54.000 -0.056 0.000 0.840 96 D CB 1.819 42.602 40.800 -0.027 0.000 1.100 96 D HN 0.207 nan 8.370 nan 0.000 0.477 97 V N 1.721 121.569 119.914 -0.109 0.000 2.472 97 V HA 0.481 4.601 4.120 0.000 0.000 0.290 97 V C 0.353 176.414 176.094 -0.055 0.000 1.037 97 V CA -0.373 61.823 62.300 -0.173 0.000 0.908 97 V CB 1.740 33.369 31.823 -0.325 0.000 0.985 97 V HN 0.499 nan 8.190 nan 0.000 0.454 98 S N 5.079 120.747 115.700 -0.053 0.000 2.446 98 S HA 0.633 5.103 4.470 0.000 0.000 0.230 98 S C -1.006 173.594 174.600 0.001 0.000 1.051 98 S CA -0.387 57.825 58.200 0.021 0.000 1.113 98 S CB 0.113 63.321 63.200 0.013 0.000 1.184 98 S HN 0.554 nan 8.310 nan 0.000 0.435 99 I N 2.307 122.893 120.570 0.026 0.000 3.108 99 I HA 0.612 4.782 4.170 0.000 0.000 0.312 99 I C -0.333 175.832 176.117 0.080 0.000 1.095 99 I CA -0.877 60.449 61.300 0.042 0.000 1.000 99 I CB 2.356 40.392 38.000 0.059 0.000 1.229 99 I HN 0.487 nan 8.210 nan 0.000 0.454 100 E N 1.939 122.190 120.200 0.084 0.000 2.278 100 E HA 0.390 4.740 4.350 0.000 0.000 0.272 100 E C -2.025 174.637 176.600 0.103 0.000 0.890 100 E CA -0.472 55.986 56.400 0.096 0.000 0.770 100 E CB 2.341 32.081 29.700 0.068 0.000 1.212 100 E HN 0.563 nan 8.360 nan 0.000 0.415 101 D N 1.082 121.558 120.400 0.127 0.000 2.934 101 D HA 0.287 4.927 4.640 0.000 0.000 0.230 101 D C -0.714 175.659 176.300 0.121 0.000 1.204 101 D CA -0.388 53.687 54.000 0.126 0.000 0.873 101 D CB 1.628 42.524 40.800 0.160 0.000 1.645 101 D HN 0.240 nan 8.370 nan 0.000 0.502 102 S N 0.994 116.756 115.700 0.104 0.000 2.754 102 S HA 0.206 4.676 4.470 0.000 0.000 0.247 102 S C 0.707 175.377 174.600 0.117 0.000 1.031 102 S CA -0.411 57.849 58.200 0.100 0.000 1.014 102 S CB 0.449 63.694 63.200 0.074 0.000 0.918 102 S HN 0.269 nan 8.310 nan 0.000 0.519 103 V N 1.743 121.738 119.914 0.136 0.000 2.690 103 V HA 0.298 4.418 4.120 0.000 0.000 0.240 103 V C 1.230 177.465 176.094 0.237 0.000 1.078 103 V CA 0.374 62.777 62.300 0.170 0.000 1.102 103 V CB -0.303 31.578 31.823 0.095 0.000 0.800 103 V HN 0.749 nan 8.190 nan 0.000 0.479 104 I N -0.806 119.873 120.570 0.182 0.000 2.945 104 I HA 0.571 4.741 4.170 0.000 0.000 0.292 104 I C 0.048 176.266 176.117 0.167 0.000 1.093 104 I CA 0.425 61.839 61.300 0.189 0.000 1.336 104 I CB 1.251 39.343 38.000 0.153 0.000 1.435 104 I HN 0.189 nan 8.210 nan 0.000 0.593 105 S N 3.265 119.044 115.700 0.131 0.000 2.625 105 S HA 0.541 5.011 4.470 0.000 0.000 0.271 105 S C -0.319 174.293 174.600 0.021 0.000 1.161 105 S CA -0.893 57.360 58.200 0.089 0.000 0.820 105 S CB 1.541 64.798 63.200 0.096 0.000 1.137 105 S HN 0.732 nan 8.310 nan 0.000 0.470 106 L N 2.277 123.510 121.223 0.017 0.000 2.910 106 L HA 0.404 4.744 4.340 0.000 0.000 0.252 106 L C 0.243 177.108 176.870 -0.009 0.000 1.195 106 L CA -0.124 54.704 54.840 -0.021 0.000 1.003 106 L CB 0.122 42.179 42.059 -0.002 0.000 1.328 106 L HN 0.713 nan 8.230 nan 0.000 0.540 107 S N -1.953 113.752 115.700 0.008 0.000 2.643 107 S HA 0.824 5.294 4.470 0.000 0.000 0.270 107 S C 0.093 174.702 174.600 0.015 0.000 1.166 107 S CA -0.135 58.069 58.200 0.007 0.000 0.815 107 S CB 1.975 65.181 63.200 0.009 0.000 1.139 107 S HN 0.310 nan 8.310 nan 0.000 0.472 108 G N 1.544 110.350 108.800 0.009 0.000 2.601 108 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 108 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 108 G C 0.235 175.156 174.900 0.035 0.000 1.289 108 G CA 1.199 46.301 45.100 0.005 0.000 0.920 108 G HN 1.441 nan 8.290 nan 0.000 0.571 109 D N -1.618 118.798 120.400 0.026 0.000 2.224 109 D HA -0.003 4.637 4.640 0.000 0.000 0.205 109 D C 1.807 178.301 176.300 0.323 0.000 0.965 109 D CA 1.981 56.048 54.000 0.110 0.000 0.852 109 D CB -0.189 40.642 40.800 0.053 0.000 0.947 109 D HN 0.680 nan 8.370 nan 0.000 0.494 110 H N -1.010 118.166 119.070 0.178 0.000 2.551 110 H HA 0.172 4.728 4.556 -0.000 0.000 0.271 110 H C 0.498 176.000 175.328 0.289 0.000 0.984 110 H CA -0.700 55.562 56.048 0.355 0.000 1.164 110 H CB 0.141 30.037 29.762 0.222 0.000 1.437 110 H HN 0.163 nan 8.280 nan 0.000 0.550 111 C N 2.447 121.874 119.300 0.210 0.000 2.275 111 C HA -0.120 4.340 4.460 0.000 0.000 0.391 111 C C 2.025 176.894 174.990 -0.202 0.000 1.503 111 C CA 0.196 59.221 59.018 0.011 0.000 1.502 111 C CB -1.249 26.483 27.740 -0.013 0.000 2.529 111 C HN 0.667 nan 8.230 nan 0.000 0.588 112 I N 4.912 125.331 120.570 -0.252 0.000 3.956 112 I HA 0.344 4.514 4.170 0.000 0.000 0.333 112 I C 0.656 176.552 176.117 -0.369 0.000 1.302 112 I CA -0.252 60.796 61.300 -0.419 0.000 1.122 112 I CB -0.455 37.310 38.000 -0.392 0.000 1.013 112 I HN 0.508 nan 8.210 nan 0.000 0.405 113 I N 3.672 124.080 120.570 -0.270 0.000 2.752 113 I HA 0.057 4.227 4.170 0.000 0.000 0.289 113 I C 1.525 177.531 176.117 -0.186 0.000 1.197 113 I CA 1.384 62.556 61.300 -0.213 0.000 1.432 113 I CB 0.015 37.934 38.000 -0.136 0.000 1.359 113 I HN 0.593 nan 8.210 nan 0.000 0.571 114 G N 4.888 113.595 108.800 -0.155 0.000 2.148 114 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 114 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 114 G C 0.391 175.221 174.900 -0.117 0.000 0.981 114 G CA -0.059 44.976 45.100 -0.109 0.000 0.670 114 G HN 0.658 nan 8.290 nan 0.000 0.528 115 R N -0.898 119.491 120.500 -0.184 0.000 2.867 115 R HA 0.721 5.061 4.340 0.000 0.000 0.227 115 R C -0.433 175.791 176.300 -0.127 0.000 1.372 115 R CA -0.311 55.677 56.100 -0.186 0.000 1.083 115 R CB 0.796 30.886 30.300 -0.349 0.000 1.596 115 R HN 0.113 nan 8.270 nan 0.000 0.522 116 T N 1.711 116.215 114.554 -0.084 0.000 2.809 116 T HA 0.277 4.627 4.350 0.000 0.000 0.284 116 T C -1.087 173.583 174.700 -0.050 0.000 0.992 116 T CA -0.585 61.484 62.100 -0.051 0.000 0.957 116 T CB 1.064 69.923 68.868 -0.016 0.000 0.942 116 T HN 0.107 nan 8.240 nan 0.000 0.439 117 L N 5.430 126.605 121.223 -0.081 0.000 2.305 117 L HA 0.664 5.004 4.340 0.000 0.000 0.281 117 L C -0.816 175.977 176.870 -0.129 0.000 1.085 117 L CA -0.109 54.657 54.840 -0.123 0.000 0.813 117 L CB 0.788 42.794 42.059 -0.090 0.000 1.157 117 L HN 0.422 nan 8.230 nan 0.000 0.436 118 V N 5.681 125.499 119.914 -0.160 0.000 2.656 118 V HA 0.450 4.570 4.120 0.000 0.000 0.307 118 V C -0.607 175.386 176.094 -0.168 0.000 1.051 118 V CA -0.816 61.359 62.300 -0.207 0.000 0.893 118 V CB 2.113 33.711 31.823 -0.375 0.000 0.999 118 V HN 0.552 nan 8.190 nan 0.000 0.426 119 V N 5.107 124.956 119.914 -0.108 0.000 2.427 119 V HA 0.526 4.646 4.120 0.000 0.000 0.286 119 V C -0.243 175.815 176.094 -0.060 0.000 1.034 119 V CA -0.203 62.106 62.300 0.015 0.000 0.893 119 V CB 1.155 33.018 31.823 0.067 0.000 0.982 119 V HN 0.871 nan 8.190 nan 0.000 0.452 120 H N 3.870 123.021 119.070 0.134 0.000 2.508 120 H HA 0.275 4.831 4.556 0.000 0.000 0.344 120 H C 0.767 176.241 175.328 0.243 0.000 1.192 120 H CA 0.221 56.370 56.048 0.170 0.000 1.290 120 H CB 1.955 31.835 29.762 0.196 0.000 1.571 120 H HN 0.865 nan 8.280 nan 0.000 0.555 121 E N 1.663 122.072 120.200 0.348 0.000 2.051 121 E HA -0.108 4.242 4.350 0.000 0.000 0.192 121 E C -0.357 176.351 176.600 0.179 0.000 0.991 121 E CA 1.167 57.727 56.400 0.267 0.000 0.799 121 E CB 0.373 30.176 29.700 0.173 0.000 0.748 121 E HN 0.465 nan 8.360 nan 0.000 0.449 122 K N -0.538 119.918 120.400 0.093 0.000 2.312 122 K HA 0.604 4.924 4.320 0.000 0.000 0.236 122 K C -0.743 175.814 176.600 -0.072 0.000 1.079 122 K CA -0.586 55.655 56.287 -0.076 0.000 0.900 122 K CB 1.231 33.714 32.500 -0.029 0.000 1.297 122 K HN 0.075 nan 8.250 nan 0.000 0.498 123 A N 0.911 123.671 122.820 -0.100 0.000 2.351 123 A HA 0.087 4.407 4.320 0.000 0.000 0.257 123 A C -0.506 177.098 177.584 0.034 0.000 1.087 123 A CA -0.088 51.930 52.037 -0.032 0.000 0.798 123 A CB 0.125 19.100 19.000 -0.041 0.000 1.033 123 A HN 0.651 nan 8.150 nan 0.000 0.488 124 D N 0.876 121.332 120.400 0.095 0.000 2.317 124 D HA 0.151 4.791 4.640 0.000 0.000 0.252 124 D C 0.096 176.468 176.300 0.120 0.000 1.174 124 D CA -0.197 53.897 54.000 0.157 0.000 0.866 124 D CB 0.993 41.966 40.800 0.289 0.000 1.127 124 D HN 0.504 nan 8.370 nan 0.000 0.467 125 D N 3.839 124.292 120.400 0.088 0.000 2.336 125 D HA -0.060 4.580 4.640 0.000 0.000 0.229 125 D C 1.176 177.538 176.300 0.104 0.000 1.061 125 D CA -0.141 53.900 54.000 0.069 0.000 0.875 125 D CB -0.555 40.264 40.800 0.031 0.000 0.904 125 D HN 0.551 nan 8.370 nan 0.000 0.525 126 L N -1.135 120.203 121.223 0.192 0.000 4.001 126 L HA -0.241 4.099 4.340 0.000 0.000 0.413 126 L C 1.256 178.213 176.870 0.145 0.000 1.185 126 L CA 0.300 55.239 54.840 0.165 0.000 0.963 126 L CB -2.236 39.866 42.059 0.070 0.000 1.976 126 L HN 0.460 nan 8.230 nan 0.000 0.939 127 G N -0.396 108.534 108.800 0.216 0.000 2.136 127 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 127 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 127 G C 0.515 175.447 174.900 0.053 0.000 0.989 127 G CA 0.551 45.737 45.100 0.143 0.000 0.682 127 G HN 0.535 nan 8.290 nan 0.000 0.522 128 K N -0.101 120.326 120.400 0.044 0.000 2.537 128 K HA 0.348 4.668 4.320 0.000 0.000 0.206 128 K C 2.069 178.677 176.600 0.013 0.000 1.041 128 K CA 0.258 56.558 56.287 0.021 0.000 1.090 128 K CB 0.762 33.274 32.500 0.020 0.000 0.833 128 K HN 0.251 nan 8.250 nan 0.000 0.493 129 G N 0.643 109.448 108.800 0.009 0.000 2.511 129 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 129 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 129 G C 0.962 175.860 174.900 -0.004 0.000 1.133 129 G CA 0.582 45.682 45.100 -0.000 0.000 0.792 129 G HN 0.404 nan 8.290 nan 0.000 0.539 130 G N -0.273 108.525 108.800 -0.004 0.000 2.130 130 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 130 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 130 G C -0.122 174.773 174.900 -0.008 0.000 0.999 130 G CA 0.338 45.435 45.100 -0.005 0.000 0.686 130 G HN 1.199 nan 8.290 nan 0.000 0.515 131 N N -1.603 117.090 118.700 -0.012 0.000 2.732 131 N HA 0.472 5.212 4.740 0.000 0.000 0.259 131 N C 0.493 175.991 175.510 -0.021 0.000 1.402 131 N CA -0.323 52.718 53.050 -0.015 0.000 0.829 131 N CB 0.666 39.143 38.487 -0.017 0.000 1.495 131 N HN 0.000 nan 8.380 nan 0.000 0.511 132 E N -0.628 119.560 120.200 -0.021 0.000 2.153 132 E HA -0.240 4.110 4.350 0.000 0.000 0.194 132 E C 0.648 177.225 176.600 -0.039 0.000 0.988 132 E CA 1.155 57.541 56.400 -0.024 0.000 0.811 132 E CB 0.154 29.842 29.700 -0.020 0.000 0.746 132 E HN 0.626 nan 8.360 nan 0.000 0.466 133 E N 0.212 120.384 120.200 -0.047 0.000 2.150 133 E HA -0.125 4.225 4.350 0.000 0.000 0.193 133 E C 1.880 178.414 176.600 -0.109 0.000 0.985 133 E CA 1.071 57.425 56.400 -0.076 0.000 0.814 133 E CB -0.327 29.334 29.700 -0.064 0.000 0.752 133 E HN 0.125 nan 8.360 nan 0.000 0.466 134 S N -0.911 114.743 115.700 -0.077 0.000 2.382 134 S HA -0.152 4.318 4.470 0.000 0.000 0.228 134 S C 1.973 176.531 174.600 -0.071 0.000 1.027 134 S CA 2.026 60.179 58.200 -0.078 0.000 0.991 134 S CB -0.644 62.539 63.200 -0.028 0.000 0.823 134 S HN 0.557 nan 8.310 nan 0.000 0.469 135 T N -1.480 113.053 114.554 -0.035 0.000 3.118 135 T HA 0.196 4.546 4.350 0.000 0.000 0.260 135 T C 1.367 176.082 174.700 0.025 0.000 1.139 135 T CA 0.425 62.529 62.100 0.006 0.000 1.085 135 T CB -0.092 68.776 68.868 -0.000 0.000 0.934 135 T HN 0.467 nan 8.240 nan 0.000 0.518 136 K N 0.813 121.180 120.400 -0.055 0.000 2.325 136 K HA 0.124 4.444 4.320 0.000 0.000 0.203 136 K C 1.948 178.383 176.600 -0.275 0.000 1.128 136 K CA 1.068 57.325 56.287 -0.049 0.000 0.931 136 K CB 0.396 32.841 32.500 -0.091 0.000 1.125 136 K HN 0.460 nan 8.250 nan 0.000 0.487 137 T N -2.693 111.570 114.554 -0.485 0.000 3.043 137 T HA 0.239 4.589 4.350 0.000 0.000 0.272 137 T C 1.259 175.508 174.700 -0.751 0.000 0.990 137 T CA 0.327 62.024 62.100 -0.671 0.000 0.897 137 T CB 0.895 69.517 68.868 -0.409 0.000 1.111 137 T HN 0.321 nan 8.240 nan 0.000 0.529 138 G N 2.720 111.004 108.800 -0.860 0.000 2.180 138 G HA2 -0.378 3.582 3.960 0.000 0.000 0.263 138 G HA3 -0.378 3.582 3.960 0.000 0.000 0.263 138 G C 0.482 175.284 174.900 -0.164 0.000 0.989 138 G CA 0.276 45.144 45.100 -0.387 0.000 0.692 138 G HN 0.641 nan 8.290 nan 0.000 0.526 139 N N -2.329 116.259 118.700 -0.186 0.000 2.747 139 N HA -0.259 4.481 4.740 0.000 0.000 0.249 139 N C 1.428 176.893 175.510 -0.074 0.000 1.107 139 N CA 1.511 54.500 53.050 -0.102 0.000 0.707 139 N CB -1.351 37.101 38.487 -0.058 0.000 1.054 139 N HN 1.514 nan 8.380 nan 0.000 0.555 140 A N -0.098 122.650 122.820 -0.121 0.000 2.209 140 A HA 0.387 4.707 4.320 0.000 0.000 0.212 140 A C 1.659 179.249 177.584 0.010 0.000 1.158 140 A CA 1.824 53.807 52.037 -0.089 0.000 0.742 140 A CB -0.296 18.565 19.000 -0.233 0.000 0.790 140 A HN 1.166 nan 8.150 nan 0.000 0.472 141 G N -0.656 108.153 108.800 0.015 0.000 2.547 141 G HA2 -0.232 3.728 3.960 0.000 0.000 0.271 141 G HA3 -0.232 3.728 3.960 0.000 0.000 0.271 141 G C 0.338 175.392 174.900 0.257 0.000 1.209 141 G CA -0.036 45.130 45.100 0.109 0.000 0.959 141 G HN 0.934 nan 8.290 nan 0.000 0.563 142 S N 0.425 116.243 115.700 0.196 0.000 2.566 142 S HA 0.342 4.812 4.470 0.000 0.000 0.280 142 S C 0.903 175.616 174.600 0.187 0.000 1.343 142 S CA 0.206 58.508 58.200 0.170 0.000 1.036 142 S CB 0.484 63.744 63.200 0.099 0.000 0.866 142 S HN 0.642 nan 8.310 nan 0.000 0.526 143 R N 2.136 122.662 120.500 0.043 0.000 2.196 143 R HA 0.262 4.602 4.340 0.000 0.000 0.340 143 R C 0.825 177.078 176.300 -0.079 0.000 1.043 143 R CA -0.193 55.817 56.100 -0.149 0.000 0.883 143 R CB 0.269 30.450 30.300 -0.198 0.000 1.078 143 R HN 0.595 nan 8.270 nan 0.000 0.462 144 L N 1.491 122.674 121.223 -0.067 0.000 2.127 144 L HA 0.235 4.575 4.340 0.000 0.000 0.203 144 L C 0.726 177.568 176.870 -0.047 0.000 1.080 144 L CA 0.579 55.404 54.840 -0.025 0.000 0.768 144 L CB 0.063 42.127 42.059 0.007 0.000 0.924 144 L HN 0.630 nan 8.230 nan 0.000 0.444 145 A N -1.388 121.389 122.820 -0.071 0.000 2.612 145 A HA 0.596 4.916 4.320 0.000 0.000 0.293 145 A C -0.952 176.581 177.584 -0.084 0.000 1.075 145 A CA -0.469 51.530 52.037 -0.062 0.000 0.680 145 A CB 1.197 20.172 19.000 -0.041 0.000 1.279 145 A HN 0.281 nan 8.150 nan 0.000 0.411 146 c N -1.271 117.286 118.600 -0.072 0.000 3.251 146 c HA 1.079 5.649 4.570 0.000 0.000 0.376 146 c C 0.203 174.263 174.090 -0.050 0.000 1.791 146 c CA -0.282 55.998 56.329 -0.081 0.000 1.163 146 c CB 1.063 43.504 42.510 -0.116 0.000 2.128 146 c HN 2.738 nan 8.230 nan 0.000 0.429 147 G N -0.552 108.220 108.800 -0.048 0.000 2.384 147 G HA2 0.550 4.510 3.960 0.000 0.000 0.300 147 G HA3 0.550 4.510 3.960 0.000 0.000 0.300 147 G C -1.630 173.249 174.900 -0.036 0.000 1.582 147 G CA -0.133 44.948 45.100 -0.032 0.000 0.875 147 G HN 1.369 nan 8.290 nan 0.000 0.628 148 V N 1.163 121.057 119.914 -0.033 0.000 2.732 148 V HA 0.430 4.550 4.120 0.000 0.000 0.297 148 V C 0.668 176.729 176.094 -0.055 0.000 1.060 148 V CA -0.294 61.978 62.300 -0.045 0.000 1.038 148 V CB 1.462 33.265 31.823 -0.034 0.000 1.003 148 V HN 0.587 nan 8.190 nan 0.000 0.481 149 I N 2.800 123.312 120.570 -0.096 0.000 2.336 149 I HA 0.662 4.832 4.170 0.000 0.000 0.292 149 I C 0.668 176.717 176.117 -0.114 0.000 0.991 149 I CA 0.364 61.588 61.300 -0.128 0.000 1.227 149 I CB 1.399 39.237 38.000 -0.269 0.000 1.366 149 I HN 0.797 nan 8.210 nan 0.000 0.466 150 G N 6.170 114.925 108.800 -0.074 0.000 2.725 150 G HA2 0.608 4.568 3.960 0.000 0.000 0.288 150 G HA3 0.608 4.568 3.960 0.000 0.000 0.288 150 G C -0.866 174.013 174.900 -0.036 0.000 1.399 150 G CA -0.774 44.292 45.100 -0.056 0.000 0.859 150 G HN 0.407 nan 8.290 nan 0.000 0.479 151 I N 1.345 121.898 120.570 -0.028 0.000 2.533 151 I HA 0.377 4.547 4.170 0.000 0.000 0.284 151 I C 0.875 176.990 176.117 -0.002 0.000 1.109 151 I CA -0.051 61.241 61.300 -0.013 0.000 1.412 151 I CB 1.094 39.087 38.000 -0.011 0.000 1.396 151 I HN 0.525 nan 8.210 nan 0.000 0.543 152 A N 6.350 129.175 122.820 0.007 0.000 2.299 152 A HA 0.453 4.773 4.320 0.000 0.000 0.332 152 A C -0.184 177.412 177.584 0.019 0.000 1.131 152 A CA -0.549 51.495 52.037 0.010 0.000 0.844 152 A CB 1.224 20.229 19.000 0.009 0.000 1.251 152 A HN 0.733 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.812 119.800 0.020 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481