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 3ko9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENI GENEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.163 0.000 1.140 1 M CA 0.000 55.475 55.300 0.291 0.000 0.988 1 M CB 0.000 32.786 32.600 0.309 0.000 1.302 2 R N 1.037 121.636 120.500 0.166 0.000 2.502 2 R HA 0.832 5.171 4.340 -0.000 0.000 0.300 2 R C -1.421 174.906 176.300 0.044 0.000 0.984 2 R CA -0.772 55.294 56.100 -0.057 0.000 0.882 2 R CB 2.293 32.435 30.300 -0.264 0.000 1.180 2 R HN 1.040 nan 8.270 nan 0.000 0.444 3 V N 3.933 123.838 119.914 -0.015 0.000 2.715 3 V HA 0.528 4.647 4.120 -0.000 0.000 0.310 3 V C -0.857 175.313 176.094 0.126 0.000 1.054 3 V CA -0.656 61.696 62.300 0.087 0.000 0.928 3 V CB 2.174 34.049 31.823 0.086 0.000 1.007 3 V HN 0.481 nan 8.190 nan 0.000 0.437 4 V N 7.985 128.040 119.914 0.235 0.000 2.313 4 V HA 0.467 4.586 4.120 -0.000 0.000 0.278 4 V C -0.015 176.242 176.094 0.271 0.000 1.017 4 V CA -0.323 62.138 62.300 0.270 0.000 0.823 4 V CB 1.083 33.046 31.823 0.233 0.000 1.010 4 V HN 0.697 nan 8.190 nan 0.000 0.443 5 I N 4.803 125.473 120.570 0.167 0.000 2.342 5 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 5 I C 0.243 176.426 176.117 0.109 0.000 1.010 5 I CA 0.111 61.481 61.300 0.118 0.000 1.308 5 I CB 1.031 39.068 38.000 0.062 0.000 1.400 5 I HN 0.564 nan 8.210 nan 0.000 0.488 6 Q N 5.853 125.719 119.800 0.110 0.000 2.340 6 Q HA 0.461 4.801 4.340 -0.000 0.000 0.268 6 Q C -0.677 175.336 176.000 0.023 0.000 1.031 6 Q CA -0.937 54.913 55.803 0.080 0.000 0.804 6 Q CB 2.901 31.730 28.738 0.151 0.000 1.286 6 Q HN 0.486 nan 8.270 nan 0.000 0.448 7 R N 1.694 122.168 120.500 -0.042 0.000 2.390 7 R HA 0.464 4.804 4.340 -0.000 0.000 0.291 7 R C -0.612 175.682 176.300 -0.009 0.000 1.070 7 R CA -0.212 55.823 56.100 -0.108 0.000 1.014 7 R CB 0.722 30.828 30.300 -0.323 0.000 1.007 7 R HN 0.513 nan 8.270 nan 0.000 0.466 8 V N 1.194 121.152 119.914 0.074 0.000 3.007 8 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 8 V C -0.015 176.118 176.094 0.064 0.000 1.120 8 V CA -0.881 61.455 62.300 0.061 0.000 0.980 8 V CB 2.419 34.265 31.823 0.037 0.000 1.033 8 V HN 0.752 nan 8.190 nan 0.000 0.429 9 K N 1.735 122.147 120.400 0.020 0.000 2.323 9 K HA 0.479 4.799 4.320 -0.000 0.000 0.197 9 K C 0.629 177.202 176.600 -0.046 0.000 1.043 9 K CA 1.076 57.353 56.287 -0.017 0.000 0.997 9 K CB 0.923 33.421 32.500 -0.004 0.000 0.807 9 K HN 1.236 nan 8.250 nan 0.000 0.497 10 G N -0.194 108.590 108.800 -0.026 0.000 2.387 10 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 10 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 10 G C -1.911 172.977 174.900 -0.020 0.000 1.509 10 G CA -0.250 44.830 45.100 -0.033 0.000 0.806 10 G HN 0.114 nan 8.290 nan 0.000 0.546 11 A N 0.051 122.854 122.820 -0.027 0.000 2.513 11 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 11 A C -1.224 176.343 177.584 -0.028 0.000 1.052 11 A CA -0.472 51.550 52.037 -0.024 0.000 0.714 11 A CB 1.071 20.049 19.000 -0.036 0.000 1.279 11 A HN 0.964 nan 8.150 nan 0.000 0.397 12 I N 2.767 123.325 120.570 -0.020 0.000 2.390 12 I HA 0.338 4.508 4.170 -0.000 0.000 0.283 12 I C -0.504 175.601 176.117 -0.019 0.000 1.016 12 I CA -0.324 60.965 61.300 -0.018 0.000 1.151 12 I CB 1.539 39.533 38.000 -0.009 0.000 1.293 12 I HN 0.637 nan 8.210 nan 0.000 0.458 13 L N 7.131 128.338 121.223 -0.026 0.000 2.276 13 L HA 0.560 4.899 4.340 -0.000 0.000 0.286 13 L C -0.080 176.780 176.870 -0.017 0.000 1.061 13 L CA 0.233 55.054 54.840 -0.030 0.000 0.807 13 L CB 0.809 42.845 42.059 -0.038 0.000 1.177 13 L HN 0.749 nan 8.230 nan 0.000 0.429 14 S N 3.957 119.647 115.700 -0.017 0.000 2.546 14 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 14 S C -0.594 174.015 174.600 0.015 0.000 1.121 14 S CA -0.759 57.445 58.200 0.006 0.000 0.887 14 S CB 1.721 64.934 63.200 0.021 0.000 1.094 14 S HN 0.563 nan 8.310 nan 0.000 0.474 15 V N -0.496 119.444 119.914 0.043 0.000 3.166 15 V HA 0.715 4.835 4.120 -0.000 0.000 0.317 15 V C -0.291 175.869 176.094 0.110 0.000 1.136 15 V CA -1.546 60.805 62.300 0.085 0.000 1.035 15 V CB 1.066 32.929 31.823 0.067 0.000 1.110 15 V HN 0.970 nan 8.190 nan 0.000 0.450 16 R N 0.736 121.319 120.500 0.139 0.000 2.441 16 R HA 0.616 4.956 4.340 -0.000 0.000 0.284 16 R C 0.148 176.482 176.300 0.057 0.000 1.070 16 R CA 0.042 56.194 56.100 0.087 0.000 1.047 16 R CB 0.800 31.140 30.300 0.067 0.000 1.016 16 R HN 0.990 nan 8.270 nan 0.000 0.477 17 K N 1.467 121.890 120.400 0.039 0.000 2.098 17 K HA 0.315 4.635 4.320 -0.000 0.000 0.261 17 K C 1.019 177.632 176.600 0.022 0.000 0.987 17 K CA 0.136 56.440 56.287 0.030 0.000 0.916 17 K CB 0.495 33.009 32.500 0.024 0.000 1.039 17 K HN 0.787 nan 8.250 nan 0.000 0.455 18 E N 0.263 120.475 120.200 0.020 0.000 2.046 18 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 18 E C 1.488 178.094 176.600 0.010 0.000 0.982 18 E CA 1.254 57.663 56.400 0.014 0.000 0.800 18 E CB -1.123 28.586 29.700 0.015 0.000 0.756 18 E HN 1.125 nan 8.360 nan 0.000 0.449 19 N N -0.191 118.516 118.700 0.011 0.000 2.671 19 N HA 0.502 5.242 4.740 -0.000 0.000 0.274 19 N C -0.210 175.305 175.510 0.009 0.000 1.188 19 N CA 0.648 53.704 53.050 0.009 0.000 1.065 19 N CB -0.708 37.785 38.487 0.010 0.000 1.415 19 N HN 1.275 nan 8.380 nan 0.000 0.511 20 I N -1.010 119.563 120.570 0.006 0.000 2.644 20 I HA 0.946 5.116 4.170 -0.000 0.000 0.291 20 I C 0.388 176.506 176.117 0.002 0.000 1.180 20 I CA -0.646 60.657 61.300 0.005 0.000 1.040 20 I CB 1.710 39.713 38.000 0.006 0.000 1.255 20 I HN 0.877 nan 8.210 nan 0.000 0.422 21 G N 2.931 111.732 108.800 0.002 0.000 2.608 21 G HA2 0.842 4.802 3.960 -0.000 0.000 0.285 21 G HA3 0.842 4.802 3.960 -0.000 0.000 0.285 21 G C 0.167 175.067 174.900 0.000 0.000 1.407 21 G CA 1.163 46.263 45.100 0.000 0.000 1.276 21 G HN 2.524 nan 8.290 nan 0.000 0.587 22 E N 0.643 120.843 120.200 -0.001 0.000 4.390 22 E HA -0.560 3.790 4.350 -0.000 0.000 0.198 22 E C 2.589 179.189 176.600 0.000 0.000 1.342 22 E CA 4.094 60.493 56.400 -0.001 0.000 2.211 22 E CB -1.981 27.718 29.700 -0.001 0.000 1.917 22 E HN 2.291 nan 8.360 nan 0.000 0.280 23 N N 0.148 118.849 118.700 0.001 0.000 2.098 23 N HA 0.093 4.833 4.740 -0.000 0.000 0.185 23 N C 2.342 177.854 175.510 0.002 0.000 0.956 23 N CA 4.616 57.667 53.050 0.002 0.000 0.888 23 N CB -0.933 37.556 38.487 0.002 0.000 1.053 23 N HN 2.550 nan 8.380 nan 0.000 0.751 24 E N -3.750 116.452 120.200 0.003 0.000 4.037 24 E HA 0.534 4.884 4.350 -0.000 0.000 0.328 24 E C 0.196 176.799 176.600 0.005 0.000 0.587 24 E CA 1.548 57.950 56.400 0.004 0.000 1.499 24 E CB -1.809 27.893 29.700 0.003 0.000 2.189 24 E HN 1.833 nan 8.360 nan 0.000 0.342 25 K N -1.373 119.031 120.400 0.006 0.000 2.548 25 K HA 1.160 5.479 4.320 -0.000 0.000 0.282 25 K C 0.395 177.002 176.600 0.012 0.000 1.006 25 K CA 0.850 57.142 56.287 0.009 0.000 0.892 25 K CB 0.403 32.907 32.500 0.007 0.000 1.499 25 K HN 2.008 nan 8.250 nan 0.000 0.433 26 E N 0.137 120.346 120.200 0.016 0.000 7.521 26 E HA 0.281 4.631 4.350 -0.000 0.000 0.315 26 E C -0.053 176.561 176.600 0.023 0.000 0.734 26 E CA 0.059 56.471 56.400 0.020 0.000 1.401 26 E CB -2.348 27.361 29.700 0.015 0.000 0.919 26 E HN 2.214 nan 8.360 nan 0.000 0.262 27 L N -0.541 120.704 121.223 0.036 0.000 4.348 27 L HA -0.181 4.159 4.340 -0.000 0.000 0.558 27 L C 0.882 177.775 176.870 0.038 0.000 1.003 27 L CA 2.058 56.929 54.840 0.051 0.000 0.632 27 L CB 0.252 42.349 42.059 0.063 0.000 0.285 27 L HN 1.186 nan 8.230 nan 0.000 1.087 28 E N 4.390 124.614 120.200 0.040 0.000 2.314 28 E HA 0.637 4.987 4.350 -0.000 0.000 0.272 28 E C -0.918 175.696 176.600 0.025 0.000 0.884 28 E CA -1.029 55.388 56.400 0.028 0.000 0.753 28 E CB 1.773 31.488 29.700 0.026 0.000 1.213 28 E HN 0.471 nan 8.360 nan 0.000 0.432 29 I N 4.110 124.690 120.570 0.017 0.000 2.519 29 I HA 0.172 4.341 4.170 -0.000 0.000 0.287 29 I C 0.735 176.857 176.117 0.009 0.000 1.047 29 I CA -0.151 61.155 61.300 0.010 0.000 1.381 29 I CB 0.823 38.825 38.000 0.005 0.000 1.417 29 I HN 0.685 nan 8.210 nan 0.000 0.540 30 I N 0.076 120.649 120.570 0.005 0.000 4.779 30 I HA 0.344 4.514 4.170 -0.000 0.000 0.339 30 I C 0.019 176.135 176.117 -0.001 0.000 1.293 30 I CA 0.104 61.408 61.300 0.006 0.000 1.324 30 I CB 0.593 38.602 38.000 0.015 0.000 1.424 30 I HN 0.288 nan 8.210 nan 0.000 0.489 31 S N 0.591 116.286 115.700 -0.009 0.000 2.546 31 S HA 0.623 5.093 4.470 -0.000 0.000 0.272 31 S C -1.013 173.570 174.600 -0.027 0.000 1.140 31 S CA -0.526 57.662 58.200 -0.020 0.000 0.920 31 S CB 2.445 65.629 63.200 -0.026 0.000 1.083 31 S HN 0.330 nan 8.310 nan 0.000 0.476 32 E N 1.685 121.865 120.200 -0.033 0.000 2.317 32 E HA 0.764 5.113 4.350 -0.000 0.000 0.270 32 E C -1.245 175.327 176.600 -0.046 0.000 0.885 32 E CA -0.815 55.564 56.400 -0.035 0.000 0.760 32 E CB 1.457 31.140 29.700 -0.028 0.000 1.227 32 E HN 0.686 nan 8.360 nan 0.000 0.434 33 I N -0.404 120.136 120.570 -0.050 0.000 2.969 33 I HA 0.597 4.766 4.170 -0.000 0.000 0.307 33 I C -0.298 175.783 176.117 -0.059 0.000 1.149 33 I CA -0.933 60.333 61.300 -0.057 0.000 1.008 33 I CB 1.920 39.883 38.000 -0.063 0.000 1.232 33 I HN 0.265 nan 8.210 nan 0.000 0.435 34 K N 1.907 122.262 120.400 -0.076 0.000 3.861 34 K HA 0.373 4.693 4.320 -0.000 0.000 0.225 34 K C -0.083 176.418 176.600 -0.165 0.000 1.097 34 K CA -0.478 55.746 56.287 -0.103 0.000 1.792 34 K CB -0.201 32.237 32.500 -0.102 0.000 2.642 34 K HN 0.643 nan 8.250 nan 0.000 0.702 35 N N 0.840 119.335 118.700 -0.341 0.000 2.518 35 N HA 0.236 4.976 4.740 -0.000 0.000 0.266 35 N C 0.495 175.690 175.510 -0.524 0.000 1.196 35 N CA 0.722 53.413 53.050 -0.597 0.000 0.947 35 N CB 1.039 38.700 38.487 -1.377 0.000 1.098 35 N HN 0.630 nan 8.380 nan 0.000 0.450 36 G N 0.462 109.224 108.800 -0.063 0.000 2.334 36 G HA2 0.141 4.100 3.960 -0.000 0.000 0.249 36 G HA3 0.141 4.100 3.960 -0.000 0.000 0.249 36 G C -1.761 173.388 174.900 0.415 0.000 1.327 36 G CA -0.782 44.477 45.100 0.266 0.000 0.979 36 G HN 0.378 nan 8.290 nan 0.000 0.471 37 L N 0.250 121.633 121.223 0.267 0.000 2.333 37 L HA 0.807 5.147 4.340 -0.000 0.000 0.263 37 L C -0.487 176.386 176.870 0.006 0.000 1.014 37 L CA -0.994 53.933 54.840 0.145 0.000 0.820 37 L CB 2.402 44.559 42.059 0.162 0.000 1.352 37 L HN 0.664 nan 8.230 nan 0.000 0.421 38 I N 0.942 121.485 120.570 -0.045 0.000 2.436 38 I HA 0.466 4.635 4.170 -0.000 0.000 0.289 38 I C -1.262 174.716 176.117 -0.233 0.000 1.010 38 I CA -0.248 60.933 61.300 -0.199 0.000 1.098 38 I CB 1.266 39.118 38.000 -0.247 0.000 1.266 38 I HN 0.631 nan 8.210 nan 0.000 0.434 39 C N 7.225 126.336 119.300 -0.316 0.000 2.356 39 C HA 0.437 4.897 4.460 -0.000 0.000 0.324 39 C C -0.393 174.485 174.990 -0.186 0.000 1.167 39 C CA -0.747 58.182 59.018 -0.147 0.000 1.420 39 C CB -0.412 27.284 27.740 -0.074 0.000 2.036 39 C HN 0.550 nan 8.230 nan 0.000 0.435 40 F N 3.046 123.021 119.950 0.043 0.000 2.434 40 F HA 0.346 4.872 4.527 -0.001 0.000 0.358 40 F C 0.568 176.424 175.800 0.093 0.000 1.136 40 F CA -0.127 57.903 58.000 0.049 0.000 1.157 40 F CB 0.353 39.363 39.000 0.017 0.000 1.167 40 F HN 0.415 nan 8.300 nan 0.000 0.539 41 L N 3.592 124.973 121.223 0.263 0.000 2.257 41 L HA 0.541 4.881 4.340 -0.000 0.000 0.290 41 L C 0.447 177.521 176.870 0.339 0.000 1.044 41 L CA -0.403 54.611 54.840 0.291 0.000 0.810 41 L CB 0.799 43.055 42.059 0.329 0.000 1.193 41 L HN 0.712 nan 8.230 nan 0.000 0.425 42 G N 5.778 114.799 108.800 0.369 0.000 2.368 42 G HA2 0.601 4.561 3.960 -0.000 0.000 0.320 42 G HA3 0.601 4.561 3.960 -0.000 0.000 0.320 42 G C -0.735 174.637 174.900 0.787 0.000 1.158 42 G CA -0.429 45.011 45.100 0.567 0.000 0.912 42 G HN 0.526 nan 8.290 nan 0.000 0.456 43 I N 2.817 123.727 120.570 0.567 0.000 2.355 43 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 43 I C 0.207 176.198 176.117 -0.209 0.000 0.999 43 I CA -0.988 60.504 61.300 0.320 0.000 1.163 43 I CB 1.376 39.617 38.000 0.401 0.000 1.316 43 I HN 0.442 nan 8.210 nan 0.000 0.454 44 H N 6.812 125.612 119.070 -0.449 0.000 2.771 44 H HA 0.060 4.615 4.556 -0.000 0.000 0.364 44 H C 0.920 176.071 175.328 -0.294 0.000 1.133 44 H CA 0.422 56.051 56.048 -0.698 0.000 1.423 44 H CB 1.389 30.975 29.762 -0.294 0.000 1.425 44 H HN 0.684 nan 8.280 nan 0.000 0.606 45 K N 2.479 122.939 120.400 0.101 0.000 2.209 45 K HA -0.101 4.218 4.320 -0.000 0.000 0.204 45 K C 0.075 176.754 176.600 0.132 0.000 1.048 45 K CA 1.475 57.825 56.287 0.106 0.000 0.940 45 K CB 0.243 32.776 32.500 0.054 0.000 0.729 45 K HN 0.306 nan 8.250 nan 0.000 0.451 46 N N 1.754 120.589 118.700 0.224 0.000 2.320 46 N HA 0.068 4.808 4.740 -0.000 0.000 0.237 46 N C -1.077 174.418 175.510 -0.025 0.000 1.129 46 N CA -0.034 53.006 53.050 -0.017 0.000 0.854 46 N CB 0.315 38.719 38.487 -0.138 0.000 1.083 46 N HN 0.192 nan 8.380 nan 0.000 0.504 47 D N 1.029 121.440 120.400 0.019 0.000 2.348 47 D HA 0.054 4.694 4.640 -0.000 0.000 0.253 47 D C 0.748 177.028 176.300 -0.032 0.000 1.161 47 D CA 0.262 54.303 54.000 0.068 0.000 0.876 47 D CB 1.017 41.871 40.800 0.091 0.000 1.160 47 D HN 0.237 nan 8.370 nan 0.000 0.459 48 T N -0.494 114.133 114.554 0.122 0.000 2.881 48 T HA 0.094 4.444 4.350 -0.000 0.000 0.278 48 T C 1.199 176.193 174.700 0.490 0.000 0.982 48 T CA -0.946 61.273 62.100 0.198 0.000 0.989 48 T CB 1.100 70.050 68.868 0.137 0.000 1.058 48 T HN 0.535 nan 8.240 nan 0.000 0.529 49 W N 0.822 122.338 121.300 0.359 0.000 2.721 49 W HA -0.060 4.600 4.660 -0.000 0.000 0.245 49 W C 0.962 177.599 176.519 0.196 0.000 1.276 49 W CA 0.558 58.124 57.345 0.368 0.000 1.342 49 W CB -0.002 29.599 29.460 0.234 0.000 1.135 49 W HN 0.758 nan 8.180 nan 0.000 0.654 50 E N 0.774 121.084 120.200 0.184 0.000 2.028 50 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 50 E C 1.651 178.260 176.600 0.014 0.000 0.988 50 E CA 1.512 57.942 56.400 0.050 0.000 0.799 50 E CB -0.823 28.917 29.700 0.067 0.000 0.755 50 E HN 0.360 nan 8.360 nan 0.000 0.447 51 D N 1.114 121.581 120.400 0.112 0.000 2.133 51 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 51 D C 1.848 178.184 176.300 0.059 0.000 1.001 51 D CA 1.765 55.862 54.000 0.162 0.000 0.844 51 D CB -0.223 40.754 40.800 0.295 0.000 0.944 51 D HN 0.167 nan 8.370 nan 0.000 0.447 52 A N 0.918 123.693 122.820 -0.075 0.000 1.940 52 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 52 A C 2.175 179.424 177.584 -0.558 0.000 1.176 52 A CA 1.090 52.868 52.037 -0.432 0.000 0.631 52 A CB -0.421 17.975 19.000 -1.007 0.000 0.814 52 A HN 0.118 nan 8.150 nan 0.000 0.446 53 L N -2.249 118.649 121.223 -0.542 0.000 2.072 53 L HA -0.061 4.278 4.340 -0.000 0.000 0.205 53 L C 2.326 179.084 176.870 -0.187 0.000 1.079 53 L CA 1.649 56.242 54.840 -0.411 0.000 0.752 53 L CB -1.801 40.070 42.059 -0.313 0.000 0.906 53 L HN 0.611 nan 8.230 nan 0.000 0.436 54 Y N 0.140 120.331 120.300 -0.183 0.000 2.293 54 Y HA -0.194 4.355 4.550 -0.000 0.000 0.291 54 Y C 2.403 178.247 175.900 -0.093 0.000 1.137 54 Y CA 1.118 59.154 58.100 -0.107 0.000 1.202 54 Y CB 0.137 38.562 38.460 -0.059 0.000 0.990 54 Y HN 0.019 nan 8.280 nan 0.000 0.537 55 I N 0.033 120.551 120.570 -0.087 0.000 2.141 55 I HA -0.286 3.884 4.170 -0.000 0.000 0.236 55 I C 2.422 178.445 176.117 -0.156 0.000 1.071 55 I CA 1.433 62.670 61.300 -0.105 0.000 1.345 55 I CB -1.421 36.586 38.000 0.012 0.000 1.066 55 I HN 0.218 nan 8.210 nan 0.000 0.406 56 I N 0.619 121.016 120.570 -0.289 0.000 2.145 56 I HA -0.363 3.806 4.170 -0.000 0.000 0.244 56 I C 2.903 178.804 176.117 -0.359 0.000 1.075 56 I CA 1.682 62.628 61.300 -0.591 0.000 1.332 56 I CB -0.501 36.923 38.000 -0.960 0.000 1.033 56 I HN 0.277 nan 8.210 nan 0.000 0.410 57 R N 0.969 121.300 120.500 -0.283 0.000 2.066 57 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 57 R C 2.363 178.567 176.300 -0.160 0.000 1.131 57 R CA 1.188 57.170 56.100 -0.197 0.000 0.955 57 R CB 0.012 30.211 30.300 -0.167 0.000 0.851 57 R HN 0.166 nan 8.270 nan 0.000 0.432 58 K N 0.686 120.945 120.400 -0.235 0.000 1.991 58 K HA -0.151 4.168 4.320 -0.000 0.000 0.212 58 K C 2.221 178.780 176.600 -0.067 0.000 1.049 58 K CA 1.571 57.729 56.287 -0.215 0.000 0.932 58 K CB -0.931 31.340 32.500 -0.382 0.000 0.717 58 K HN 0.293 nan 8.250 nan 0.000 0.441 59 C N 1.127 120.427 119.300 -0.001 0.000 2.353 59 C HA -0.176 4.284 4.460 -0.000 0.000 0.272 59 C C 2.895 177.981 174.990 0.160 0.000 1.165 59 C CA 0.958 60.052 59.018 0.127 0.000 1.786 59 C CB -1.156 26.761 27.740 0.296 0.000 2.071 59 C HN 0.397 nan 8.230 nan 0.000 0.451 60 L N -0.157 121.157 121.223 0.151 0.000 2.156 60 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 60 L C 1.935 178.831 176.870 0.044 0.000 1.095 60 L CA 1.572 56.486 54.840 0.123 0.000 0.770 60 L CB -0.458 41.652 42.059 0.086 0.000 0.914 60 L HN 0.458 nan 8.230 nan 0.000 0.439 61 N N -1.505 117.204 118.700 0.016 0.000 2.348 61 N HA 0.181 4.921 4.740 -0.000 0.000 0.183 61 N C 0.152 175.682 175.510 0.033 0.000 1.094 61 N CA -0.285 52.767 53.050 0.003 0.000 0.885 61 N CB 0.495 38.963 38.487 -0.033 0.000 1.065 61 N HN 0.031 nan 8.380 nan 0.000 0.472 62 L N 1.778 123.021 121.223 0.033 0.000 2.593 62 L HA -0.029 4.311 4.340 -0.000 0.000 0.287 62 L C 0.105 177.050 176.870 0.126 0.000 1.243 62 L CA 0.725 55.592 54.840 0.045 0.000 0.890 62 L CB 0.350 42.420 42.059 0.018 0.000 1.134 62 L HN 0.105 nan 8.230 nan 0.000 0.502 63 R N 5.023 125.602 120.500 0.132 0.000 2.287 63 R HA 0.329 4.669 4.340 -0.000 0.000 0.316 63 R C 0.009 176.499 176.300 0.317 0.000 1.050 63 R CA -0.219 56.016 56.100 0.224 0.000 0.983 63 R CB 0.642 31.052 30.300 0.183 0.000 1.140 63 R HN 0.575 nan 8.270 nan 0.000 0.528 64 L N 0.982 122.398 121.223 0.321 0.000 2.966 64 L HA 0.374 4.713 4.340 -0.000 0.000 0.262 64 L C -0.132 176.725 176.870 -0.021 0.000 1.165 64 L CA -0.279 54.700 54.840 0.230 0.000 0.978 64 L CB 0.457 42.439 42.059 -0.128 0.000 1.337 64 L HN 0.412 nan 8.230 nan 0.000 0.563 65 W N 1.349 122.732 121.300 0.139 0.000 2.666 65 W HA 0.366 5.025 4.660 -0.001 0.000 0.334 65 W C -0.270 176.215 176.519 -0.056 0.000 1.051 65 W CA -0.780 56.582 57.345 0.028 0.000 1.224 65 W CB 1.524 31.033 29.460 0.081 0.000 1.405 65 W HN -0.054 nan 8.180 nan 0.000 0.513 66 N N 1.891 120.631 118.700 0.067 0.000 2.508 66 N HA -0.052 4.688 4.740 -0.000 0.000 0.264 66 N C 0.321 175.860 175.510 0.049 0.000 1.216 66 N CA 0.212 53.244 53.050 -0.031 0.000 0.943 66 N CB 0.688 39.106 38.487 -0.114 0.000 1.113 66 N HN 0.346 nan 8.380 nan 0.000 0.447 67 N N 1.017 119.727 118.700 0.016 0.000 2.328 67 N HA -0.026 4.714 4.740 -0.000 0.000 0.247 67 N C -1.251 174.259 175.510 0.000 0.000 1.165 67 N CA -0.212 52.847 53.050 0.015 0.000 0.873 67 N CB -0.062 38.434 38.487 0.015 0.000 1.125 67 N HN 0.394 nan 8.380 nan 0.000 0.513 68 D N 1.308 121.705 120.400 -0.004 0.000 4.201 68 D HA -0.248 4.392 4.640 -0.000 0.000 0.238 68 D C 0.165 176.459 176.300 -0.011 0.000 1.070 68 D CA 1.307 55.302 54.000 -0.008 0.000 1.208 68 D CB -1.243 39.555 40.800 -0.004 0.000 0.825 68 D HN 0.741 nan 8.370 nan 0.000 0.404 69 N N -0.402 118.288 118.700 -0.017 0.000 2.938 69 N HA -0.249 4.491 4.740 -0.000 0.000 0.195 69 N C -0.312 175.191 175.510 -0.012 0.000 0.990 69 N CA 1.500 54.541 53.050 -0.013 0.000 1.020 69 N CB -0.927 37.556 38.487 -0.007 0.000 0.986 69 N HN 0.702 nan 8.380 nan 0.000 0.575 70 K N 1.319 121.711 120.400 -0.014 0.000 2.413 70 K HA 0.535 4.854 4.320 -0.000 0.000 0.257 70 K C 0.018 176.598 176.600 -0.034 0.000 0.946 70 K CA 0.158 56.441 56.287 -0.006 0.000 0.823 70 K CB 1.325 33.833 32.500 0.012 0.000 1.109 70 K HN 0.368 nan 8.250 nan 0.000 0.427 71 T N -1.880 112.642 114.554 -0.054 0.000 2.902 71 T HA 0.452 4.801 4.350 -0.000 0.000 0.280 71 T C 0.232 174.904 174.700 -0.047 0.000 0.992 71 T CA 0.084 62.070 62.100 -0.190 0.000 1.015 71 T CB -0.049 68.634 68.868 -0.308 0.000 1.044 71 T HN 1.009 nan 8.240 nan 0.000 0.520 72 W N 0.661 121.983 121.300 0.036 0.000 7.062 72 W HA -0.195 4.465 4.660 -0.001 0.000 0.409 72 W C 0.680 177.229 176.519 0.050 0.000 1.561 72 W CA 0.683 58.049 57.345 0.034 0.000 1.149 72 W CB -1.643 27.825 29.460 0.013 0.000 2.750 72 W HN 0.929 nan 8.180 nan 0.000 1.626 73 D N 0.083 120.602 120.400 0.199 0.000 2.468 73 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 73 D C 1.267 177.658 176.300 0.152 0.000 0.994 73 D CA 1.110 55.197 54.000 0.145 0.000 0.932 73 D CB 0.295 41.144 40.800 0.083 0.000 1.078 73 D HN -0.262 nan 8.370 nan 0.000 0.473 74 K N 0.873 121.383 120.400 0.183 0.000 2.095 74 K HA 0.376 4.696 4.320 -0.000 0.000 0.252 74 K C -0.001 176.770 176.600 0.286 0.000 0.977 74 K CA -0.600 55.782 56.287 0.158 0.000 0.900 74 K CB 1.276 33.813 32.500 0.062 0.000 1.060 74 K HN 0.320 nan 8.250 nan 0.000 0.449 75 N N -2.344 116.462 118.700 0.177 0.000 2.653 75 N HA 0.193 4.933 4.740 -0.000 0.000 0.294 75 N C 0.741 176.299 175.510 0.080 0.000 1.305 75 N CA -0.787 52.417 53.050 0.257 0.000 0.827 75 N CB 0.050 38.630 38.487 0.155 0.000 1.415 75 N HN 0.054 nan 8.380 nan 0.000 0.546 76 V N -0.266 119.759 119.914 0.186 0.000 2.392 76 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 76 V C 2.015 178.069 176.094 -0.066 0.000 1.059 76 V CA 1.633 63.975 62.300 0.070 0.000 1.051 76 V CB -0.995 30.998 31.823 0.283 0.000 0.658 76 V HN 0.629 nan 8.190 nan 0.000 0.455 77 K N 0.173 120.453 120.400 -0.199 0.000 2.025 77 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 77 K C 2.000 178.430 176.600 -0.284 0.000 1.049 77 K CA 1.613 57.622 56.287 -0.464 0.000 0.933 77 K CB -0.456 31.757 32.500 -0.479 0.000 0.714 77 K HN 0.462 nan 8.250 nan 0.000 0.438 78 D N 1.317 121.586 120.400 -0.218 0.000 2.126 78 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 78 D C 1.754 177.883 176.300 -0.285 0.000 1.001 78 D CA 1.368 55.246 54.000 -0.203 0.000 0.841 78 D CB -0.226 40.482 40.800 -0.153 0.000 0.949 78 D HN 0.140 nan 8.370 nan 0.000 0.446 79 L N -0.045 120.892 121.223 -0.477 0.000 2.612 79 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 79 L C 0.226 176.685 176.870 -0.684 0.000 1.140 79 L CA -0.110 54.259 54.840 -0.785 0.000 0.896 79 L CB -0.413 40.730 42.059 -1.527 0.000 1.065 79 L HN -0.014 nan 8.230 nan 0.000 0.447 80 N N -0.726 117.805 118.700 -0.283 0.000 2.740 80 N HA -0.253 4.486 4.740 -0.000 0.000 0.248 80 N C -0.743 174.841 175.510 0.122 0.000 1.062 80 N CA 0.496 53.545 53.050 -0.001 0.000 0.704 80 N CB -0.902 37.577 38.487 -0.013 0.000 0.968 80 N HN 0.150 nan 8.380 nan 0.000 0.547 81 Y N 0.252 120.540 120.300 -0.020 0.000 2.519 81 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 81 Y C 1.191 177.108 175.900 0.028 0.000 1.214 81 Y CA -1.151 56.899 58.100 -0.083 0.000 1.260 81 Y CB 0.850 39.123 38.460 -0.311 0.000 1.311 81 Y HN 0.106 nan 8.280 nan 0.000 0.505 82 E N 0.691 120.975 120.200 0.140 0.000 2.232 82 E HA 0.633 4.983 4.350 -0.000 0.000 0.264 82 E C -1.590 175.035 176.600 0.042 0.000 0.973 82 E CA -0.935 55.482 56.400 0.029 0.000 0.849 82 E CB 1.850 31.524 29.700 -0.043 0.000 1.198 82 E HN 0.215 nan 8.360 nan 0.000 0.407 83 L N 1.551 122.750 121.223 -0.040 0.000 2.365 83 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 83 L C -1.207 175.562 176.870 -0.169 0.000 1.000 83 L CA -0.616 54.167 54.840 -0.095 0.000 0.819 83 L CB 1.410 43.368 42.059 -0.169 0.000 1.284 83 L HN 0.348 nan 8.230 nan 0.000 0.418 84 L N 4.701 125.820 121.223 -0.173 0.000 2.298 84 L HA 0.637 4.976 4.340 -0.000 0.000 0.284 84 L C -1.011 175.711 176.870 -0.247 0.000 1.013 84 L CA -0.161 54.566 54.840 -0.188 0.000 0.824 84 L CB 0.878 42.843 42.059 -0.156 0.000 1.221 84 L HN 0.315 nan 8.230 nan 0.000 0.418 85 I N 6.541 126.970 120.570 -0.236 0.000 2.354 85 I HA 0.501 4.670 4.170 -0.000 0.000 0.292 85 I C -0.406 175.702 176.117 -0.015 0.000 0.989 85 I CA -0.639 60.535 61.300 -0.212 0.000 1.188 85 I CB 1.493 39.289 38.000 -0.340 0.000 1.342 85 I HN 0.259 nan 8.210 nan 0.000 0.457 86 V N 3.840 123.750 119.914 -0.007 0.000 2.656 86 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 86 V C 0.302 176.512 176.094 0.194 0.000 1.051 86 V CA -0.847 61.506 62.300 0.088 0.000 0.893 86 V CB 1.890 33.643 31.823 -0.117 0.000 0.999 86 V HN 0.840 nan 8.190 nan 0.000 0.426 87 S N 3.546 119.332 115.700 0.143 0.000 2.528 87 S HA 0.318 4.788 4.470 -0.000 0.000 0.277 87 S C -0.242 174.356 174.600 -0.003 0.000 1.297 87 S CA -0.178 58.064 58.200 0.070 0.000 1.052 87 S CB 0.531 63.580 63.200 -0.252 0.000 0.917 87 S HN 0.730 nan 8.310 nan 0.000 0.492 88 Q N 4.332 124.191 119.800 0.098 0.000 3.429 88 Q HA 0.156 4.496 4.340 -0.000 0.000 0.237 88 Q C 0.118 176.146 176.000 0.047 0.000 0.932 88 Q CA -0.290 55.512 55.803 -0.002 0.000 0.731 88 Q CB 0.604 29.413 28.738 0.119 0.000 1.383 88 Q HN 0.940 nan 8.270 nan 0.000 0.446 89 F N -0.196 119.788 119.950 0.057 0.000 2.333 89 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 89 F C 1.796 177.725 175.800 0.216 0.000 1.083 89 F CA 1.433 59.517 58.000 0.141 0.000 1.395 89 F CB -0.826 38.159 39.000 -0.024 0.000 1.056 89 F HN 0.226 nan 8.300 nan 0.000 0.529 90 T N -1.335 112.994 114.554 -0.373 0.000 3.025 90 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 90 T C 1.733 176.569 174.700 0.228 0.000 1.126 90 T CA 1.138 63.244 62.100 0.011 0.000 1.105 90 T CB -0.929 67.796 68.868 -0.238 0.000 0.884 90 T HN 0.540 nan 8.240 nan 0.000 0.522 91 L N -1.029 120.272 121.223 0.130 0.000 2.362 91 L HA 0.181 4.520 4.340 -0.000 0.000 0.219 91 L C 1.184 177.962 176.870 -0.152 0.000 1.134 91 L CA 0.894 55.722 54.840 -0.020 0.000 0.807 91 L CB -0.346 41.673 42.059 -0.066 0.000 0.927 91 L HN 0.283 nan 8.230 nan 0.000 0.447 92 F N -0.397 119.680 119.950 0.212 0.000 2.647 92 F HA 0.265 4.792 4.527 -0.000 0.000 0.300 92 F C 1.544 177.397 175.800 0.088 0.000 1.106 92 F CA -0.610 57.474 58.000 0.140 0.000 1.313 92 F CB 0.030 39.098 39.000 0.114 0.000 1.007 92 F HN -0.128 nan 8.300 nan 0.000 0.536 93 G N 0.875 109.765 108.800 0.150 0.000 2.343 93 G HA2 0.001 3.961 3.960 -0.000 0.000 0.254 93 G HA3 0.001 3.961 3.960 -0.000 0.000 0.254 93 G C -0.312 174.417 174.900 -0.286 0.000 1.277 93 G CA -0.343 44.511 45.100 -0.409 0.000 0.909 93 G HN 0.245 nan 8.290 nan 0.000 0.502 94 N N 0.867 119.356 118.700 -0.353 0.000 2.442 94 N HA 0.223 4.963 4.740 -0.000 0.000 0.265 94 N C 1.382 176.759 175.510 -0.221 0.000 1.138 94 N CA 0.278 53.194 53.050 -0.223 0.000 0.956 94 N CB 0.916 39.283 38.487 -0.201 0.000 1.067 94 N HN 0.343 nan 8.380 nan 0.000 0.474 95 T N -0.524 113.942 114.554 -0.147 0.000 2.985 95 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 95 T C 1.760 176.407 174.700 -0.088 0.000 1.021 95 T CA 0.341 62.369 62.100 -0.121 0.000 0.957 95 T CB -0.057 68.748 68.868 -0.105 0.000 1.047 95 T HN 0.436 nan 8.240 nan 0.000 0.511 96 K N 1.782 122.136 120.400 -0.077 0.000 2.296 96 K HA 0.314 4.633 4.320 -0.000 0.000 0.200 96 K C 2.494 179.065 176.600 -0.048 0.000 1.048 96 K CA 1.359 57.614 56.287 -0.054 0.000 0.966 96 K CB -1.309 31.167 32.500 -0.040 0.000 0.754 96 K HN 0.652 nan 8.250 nan 0.000 0.466 97 K N 0.210 120.574 120.400 -0.060 0.000 2.031 97 K HA 0.366 4.686 4.320 -0.000 0.000 0.205 97 K C 1.536 178.111 176.600 -0.042 0.000 1.049 97 K CA 1.440 57.698 56.287 -0.048 0.000 0.939 97 K CB -0.553 31.911 32.500 -0.059 0.000 0.717 97 K HN 0.954 nan 8.250 nan 0.000 0.438 98 G N -1.502 107.267 108.800 -0.051 0.000 2.570 98 G HA2 0.312 4.272 3.960 -0.000 0.000 0.310 98 G HA3 0.312 4.272 3.960 -0.000 0.000 0.310 98 G C -0.879 173.995 174.900 -0.044 0.000 1.266 98 G CA -0.049 45.027 45.100 -0.039 0.000 0.825 98 G HN 0.105 nan 8.290 nan 0.000 0.483 99 N N 0.769 119.449 118.700 -0.032 0.000 2.434 99 N HA 0.288 5.028 4.740 -0.000 0.000 0.196 99 N C 0.371 175.864 175.510 -0.028 0.000 1.183 99 N CA 0.837 53.869 53.050 -0.030 0.000 0.849 99 N CB 0.442 38.918 38.487 -0.020 0.000 0.992 99 N HN 0.799 nan 8.380 nan 0.000 0.460 100 K N 1.395 121.772 120.400 -0.038 0.000 2.507 100 K HA 0.449 4.768 4.320 -0.000 0.000 0.252 100 K C -2.812 173.734 176.600 -0.091 0.000 0.943 100 K CA -1.585 54.682 56.287 -0.035 0.000 0.808 100 K CB 1.383 33.878 32.500 -0.009 0.000 1.142 100 K HN -0.066 nan 8.250 nan 0.000 0.426 101 P HA 0.544 nan 4.420 nan 0.000 0.281 101 P C -1.294 175.686 177.300 -0.533 0.000 1.249 101 P CA -0.092 62.814 63.100 -0.323 0.000 0.810 101 P CB 1.065 32.574 31.700 -0.319 0.000 1.008 102 D N -0.821 119.115 120.400 -0.773 0.000 2.756 102 D HA 0.385 5.024 4.640 -0.000 0.000 0.226 102 D C -1.058 174.758 176.300 -0.806 0.000 1.186 102 D CA -0.688 52.845 54.000 -0.778 0.000 0.845 102 D CB 0.520 41.004 40.800 -0.527 0.000 1.610 102 D HN 0.191 nan 8.370 nan 0.000 0.465 103 F N -0.764 119.138 119.950 -0.080 0.000 2.805 103 F HA 0.294 4.821 4.527 -0.001 0.000 0.317 103 F C 1.306 177.151 175.800 0.076 0.000 1.146 103 F CA -0.652 57.387 58.000 0.065 0.000 1.265 103 F CB -0.101 39.017 39.000 0.196 0.000 0.992 103 F HN 0.432 nan 8.300 nan 0.000 0.511 104 H N -0.366 118.770 119.070 0.111 0.000 2.518 104 H HA -0.132 4.424 4.556 -0.000 0.000 0.294 104 H C 1.506 176.836 175.328 0.003 0.000 1.083 104 H CA 0.681 56.759 56.048 0.050 0.000 1.264 104 H CB 0.263 30.043 29.762 0.031 0.000 1.370 104 H HN 0.249 nan 8.280 nan 0.000 0.560 105 L N 0.077 121.348 121.223 0.079 0.000 2.607 105 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 105 L C 0.919 177.517 176.870 -0.452 0.000 1.123 105 L CA 0.099 54.854 54.840 -0.141 0.000 0.890 105 L CB 0.235 42.218 42.059 -0.126 0.000 1.103 105 L HN 0.115 nan 8.230 nan 0.000 0.468 106 A N -0.019 122.667 122.820 -0.223 0.000 2.301 106 A HA 0.357 4.676 4.320 -0.000 0.000 0.298 106 A C 0.311 177.788 177.584 -0.179 0.000 1.185 106 A CA -0.518 51.317 52.037 -0.335 0.000 0.830 106 A CB 0.185 19.205 19.000 0.034 0.000 1.112 106 A HN 0.160 nan 8.150 nan 0.000 0.508 107 K N 2.166 122.453 120.400 -0.188 0.000 2.550 107 K HA -0.058 4.262 4.320 -0.000 0.000 0.280 107 K C 0.520 177.106 176.600 -0.023 0.000 0.987 107 K CA 0.182 56.428 56.287 -0.070 0.000 1.048 107 K CB 0.441 32.916 32.500 -0.041 0.000 0.879 107 K HN 0.771 nan 8.250 nan 0.000 0.491 108 E N 4.962 125.149 120.200 -0.022 0.000 2.452 108 E HA -0.051 4.298 4.350 -0.000 0.000 0.261 108 E C -1.829 174.782 176.600 0.019 0.000 0.987 108 E CA -1.290 55.098 56.400 -0.019 0.000 0.926 108 E CB 0.847 30.535 29.700 -0.020 0.000 0.934 108 E HN 0.448 nan 8.360 nan 0.000 0.452 109 P HA -0.103 nan 4.420 nan 0.000 0.223 109 P C 0.604 177.955 177.300 0.086 0.000 1.144 109 P CA 1.188 64.357 63.100 0.115 0.000 0.783 109 P CB 0.200 31.927 31.700 0.045 0.000 0.771 110 N N -0.782 117.929 118.700 0.018 0.000 2.220 110 N HA -0.063 4.676 4.740 -0.000 0.000 0.182 110 N C 1.608 177.093 175.510 -0.042 0.000 1.023 110 N CA 0.712 53.751 53.050 -0.018 0.000 0.856 110 N CB -0.024 38.456 38.487 -0.011 0.000 0.997 110 N HN 0.207 nan 8.380 nan 0.000 0.429 111 E N 0.581 120.771 120.200 -0.015 0.000 2.299 111 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 111 E C 1.837 178.457 176.600 0.032 0.000 0.998 111 E CA 0.082 56.481 56.400 -0.002 0.000 0.851 111 E CB 0.170 29.862 29.700 -0.014 0.000 0.795 111 E HN 0.282 nan 8.360 nan 0.000 0.492 112 A N 1.309 124.157 122.820 0.046 0.000 1.858 112 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 112 A C 2.114 179.677 177.584 -0.035 0.000 1.190 112 A CA 1.071 53.197 52.037 0.148 0.000 0.617 112 A CB -0.627 18.562 19.000 0.315 0.000 0.827 112 A HN 0.283 nan 8.150 nan 0.000 0.443 113 L N 0.283 121.198 121.223 -0.514 0.000 2.043 113 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 113 L C 2.189 178.913 176.870 -0.243 0.000 1.075 113 L CA 2.011 56.287 54.840 -0.940 0.000 0.752 113 L CB -0.588 40.959 42.059 -0.853 0.000 0.891 113 L HN 0.481 nan 8.230 nan 0.000 0.432 114 I N -1.941 118.592 120.570 -0.061 0.000 2.252 114 I HA -0.299 3.870 4.170 -0.000 0.000 0.245 114 I C 2.363 178.607 176.117 0.210 0.000 1.102 114 I CA 1.516 62.854 61.300 0.063 0.000 1.385 114 I CB -0.528 37.507 38.000 0.059 0.000 1.064 114 I HN 0.201 nan 8.210 nan 0.000 0.414 115 F N 0.706 120.718 119.950 0.103 0.000 2.069 115 F HA -0.348 4.179 4.527 -0.001 0.000 0.298 115 F C 2.728 178.709 175.800 0.303 0.000 1.113 115 F CA 1.735 59.867 58.000 0.219 0.000 1.214 115 F CB -0.321 38.816 39.000 0.228 0.000 0.978 115 F HN 0.035 nan 8.300 nan 0.000 0.474 116 Y N 1.462 121.898 120.300 0.227 0.000 2.128 116 Y HA -0.333 4.216 4.550 -0.001 0.000 0.284 116 Y C 2.277 178.251 175.900 0.123 0.000 1.154 116 Y CA 2.141 60.348 58.100 0.179 0.000 1.149 116 Y CB -0.932 37.686 38.460 0.264 0.000 0.976 116 Y HN 0.032 nan 8.280 nan 0.000 0.505 117 N N 0.697 119.545 118.700 0.247 0.000 2.149 117 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 117 N C 1.677 177.217 175.510 0.050 0.000 1.019 117 N CA 1.752 54.865 53.050 0.105 0.000 0.857 117 N CB -0.265 38.292 38.487 0.117 0.000 0.997 117 N HN 0.518 nan 8.380 nan 0.000 0.426 118 K N 0.713 121.160 120.400 0.079 0.000 2.025 118 K HA 0.014 4.334 4.320 -0.000 0.000 0.207 118 K C 2.186 178.905 176.600 0.199 0.000 1.049 118 K CA 0.688 57.026 56.287 0.085 0.000 0.933 118 K CB -0.179 32.326 32.500 0.008 0.000 0.714 118 K HN 0.134 nan 8.250 nan 0.000 0.438 119 I N 1.478 122.133 120.570 0.143 0.000 2.194 119 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 119 I C 2.147 178.337 176.117 0.121 0.000 1.093 119 I CA 1.003 62.320 61.300 0.028 0.000 1.355 119 I CB -0.324 37.637 38.000 -0.064 0.000 1.046 119 I HN 0.131 nan 8.210 nan 0.000 0.413 120 I N 0.330 120.917 120.570 0.029 0.000 2.179 120 I HA -0.282 3.887 4.170 -0.000 0.000 0.242 120 I C 2.190 178.366 176.117 0.097 0.000 1.088 120 I CA 1.665 62.982 61.300 0.027 0.000 1.357 120 I CB -1.456 36.438 38.000 -0.177 0.000 1.051 120 I HN 0.249 nan 8.210 nan 0.000 0.409 121 D N 0.481 120.923 120.400 0.069 0.000 2.144 121 D HA -0.209 4.430 4.640 -0.000 0.000 0.199 121 D C 2.145 178.500 176.300 0.091 0.000 0.984 121 D CA 1.109 55.149 54.000 0.068 0.000 0.834 121 D CB 0.030 40.856 40.800 0.043 0.000 0.955 121 D HN 0.354 nan 8.370 nan 0.000 0.465 122 E N -0.400 119.871 120.200 0.118 0.000 2.072 122 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 122 E C 1.853 178.458 176.600 0.009 0.000 0.985 122 E CA 0.738 57.185 56.400 0.078 0.000 0.801 122 E CB -0.357 29.403 29.700 0.100 0.000 0.750 122 E HN 0.145 nan 8.360 nan 0.000 0.452 123 F N 1.278 121.234 119.950 0.010 0.000 2.069 123 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 123 F C 2.114 177.940 175.800 0.044 0.000 1.113 123 F CA 1.654 59.662 58.000 0.013 0.000 1.214 123 F CB -0.243 38.742 39.000 -0.026 0.000 0.978 123 F HN -0.003 nan 8.300 nan 0.000 0.474 124 K N -0.177 120.349 120.400 0.211 0.000 2.152 124 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 124 K C 2.127 178.794 176.600 0.111 0.000 1.048 124 K CA 1.336 57.693 56.287 0.118 0.000 0.933 124 K CB -0.201 32.337 32.500 0.063 0.000 0.721 124 K HN 0.196 nan 8.250 nan 0.000 0.447 125 K N 1.076 121.535 120.400 0.098 0.000 2.031 125 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 125 K C 2.090 178.735 176.600 0.076 0.000 1.049 125 K CA 1.234 57.564 56.287 0.072 0.000 0.939 125 K CB 0.184 32.719 32.500 0.058 0.000 0.717 125 K HN 0.194 nan 8.250 nan 0.000 0.438 126 Q N -1.185 118.659 119.800 0.073 0.000 2.187 126 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 126 Q C 1.278 177.352 176.000 0.123 0.000 0.957 126 Q CA 1.010 56.845 55.803 0.054 0.000 0.857 126 Q CB 0.070 28.797 28.738 -0.018 0.000 0.929 126 Q HN 0.268 nan 8.270 nan 0.000 0.453 127 Y N 0.638 120.968 120.300 0.051 0.000 2.737 127 Y HA 0.238 4.787 4.550 -0.001 0.000 0.190 127 Y C -0.183 175.739 175.900 0.037 0.000 0.946 127 Y CA 0.014 58.145 58.100 0.053 0.000 1.347 127 Y CB 0.458 38.972 38.460 0.091 0.000 1.071 127 Y HN 0.033 nan 8.280 nan 0.000 0.460 128 N N 0.513 119.346 118.700 0.221 0.000 3.429 128 N HA 0.045 4.785 4.740 -0.000 0.000 0.221 128 N C -0.547 174.882 175.510 -0.135 0.000 1.195 128 N CA 0.366 53.430 53.050 0.023 0.000 0.938 128 N CB 0.040 38.555 38.487 0.046 0.000 1.609 128 N HN 0.524 nan 8.380 nan 0.000 0.704 129 D N 1.243 121.611 120.400 -0.053 0.000 2.322 129 D HA -0.257 4.383 4.640 -0.000 0.000 0.210 129 D C 0.526 176.764 176.300 -0.103 0.000 0.983 129 D CA 1.008 54.971 54.000 -0.063 0.000 0.902 129 D CB 0.223 41.009 40.800 -0.023 0.000 0.905 129 D HN 0.657 nan 8.370 nan 0.000 0.483 130 D N 0.220 120.545 120.400 -0.125 0.000 2.348 130 D HA -0.076 4.563 4.640 -0.000 0.000 0.216 130 D C 1.056 177.237 176.300 -0.198 0.000 0.970 130 D CA 0.694 54.617 54.000 -0.129 0.000 0.889 130 D CB 0.173 40.914 40.800 -0.098 0.000 0.912 130 D HN -0.004 nan 8.370 nan 0.000 0.524 131 K N -0.046 120.156 120.400 -0.330 0.000 2.438 131 K HA 0.197 4.517 4.320 -0.000 0.000 0.205 131 K C -0.334 176.071 176.600 -0.326 0.000 1.033 131 K CA -0.220 55.798 56.287 -0.448 0.000 1.089 131 K CB 1.725 33.587 32.500 -1.063 0.000 0.857 131 K HN 0.173 nan 8.250 nan 0.000 0.522 132 I N 2.745 123.184 120.570 -0.217 0.000 2.493 132 I HA 0.229 4.399 4.170 -0.000 0.000 0.279 132 I C -0.208 175.825 176.117 -0.139 0.000 1.045 132 I CA -0.682 60.512 61.300 -0.177 0.000 1.106 132 I CB 1.199 39.125 38.000 -0.124 0.000 1.216 132 I HN -0.227 nan 8.210 nan 0.000 0.459 133 K N 6.621 126.939 120.400 -0.138 0.000 2.095 133 K HA 0.796 5.116 4.320 -0.000 0.000 0.252 133 K C -0.168 176.377 176.600 -0.092 0.000 0.977 133 K CA -0.591 55.639 56.287 -0.095 0.000 0.900 133 K CB 2.552 35.004 32.500 -0.080 0.000 1.060 133 K HN 0.598 nan 8.250 nan 0.000 0.449 134 I N -3.511 117.040 120.570 -0.032 0.000 3.466 134 I HA 0.710 4.880 4.170 -0.000 0.000 0.311 134 I C 0.263 176.419 176.117 0.066 0.000 1.155 134 I CA -1.090 60.232 61.300 0.036 0.000 0.959 134 I CB 1.780 39.842 38.000 0.103 0.000 1.332 134 I HN 0.535 nan 8.210 nan 0.000 0.483 135 G N 0.381 109.263 108.800 0.137 0.000 3.008 135 G HA2 0.519 4.479 3.960 -0.000 0.000 0.181 135 G HA3 0.519 4.479 3.960 -0.000 0.000 0.181 135 G C -1.009 173.954 174.900 0.105 0.000 1.309 135 G CA -0.714 44.432 45.100 0.077 0.000 1.009 135 G HN 0.431 nan 8.290 nan 0.000 0.584 136 K N 0.958 121.393 120.400 0.058 0.000 2.299 136 K HA 0.237 4.556 4.320 -0.000 0.000 0.268 136 K C 0.513 177.145 176.600 0.053 0.000 1.075 136 K CA -0.824 55.510 56.287 0.079 0.000 0.936 136 K CB 1.275 33.811 32.500 0.060 0.000 1.228 136 K HN 0.436 nan 8.250 nan 0.000 0.454 137 F N 2.528 122.428 119.950 -0.084 0.000 2.050 137 F HA -0.305 4.221 4.527 -0.000 0.000 0.294 137 F C 1.548 177.285 175.800 -0.106 0.000 1.113 137 F CA 2.559 60.425 58.000 -0.222 0.000 1.225 137 F CB -0.027 38.802 39.000 -0.285 0.000 0.953 137 F HN 0.605 nan 8.300 nan 0.000 0.501 138 G N 0.712 109.529 108.800 0.028 0.000 3.371 138 G HA2 0.109 4.068 3.960 -0.000 0.000 0.248 138 G HA3 0.109 4.068 3.960 -0.000 0.000 0.248 138 G C -0.208 174.680 174.900 -0.019 0.000 1.161 138 G CA -0.388 44.675 45.100 -0.061 0.000 0.796 138 G HN 0.333 nan 8.290 nan 0.000 0.539 139 N N -0.086 118.598 118.700 -0.028 0.000 2.430 139 N HA 0.207 4.946 4.740 -0.000 0.000 0.298 139 N C -1.253 174.266 175.510 0.015 0.000 1.130 139 N CA -0.666 52.401 53.050 0.027 0.000 0.894 139 N CB 1.874 40.388 38.487 0.046 0.000 1.209 139 N HN 0.157 nan 8.380 nan 0.000 0.503 140 Y N 1.860 122.151 120.300 -0.015 0.000 2.650 140 Y HA 0.103 4.653 4.550 -0.001 0.000 0.331 140 Y C -0.314 175.579 175.900 -0.012 0.000 1.165 140 Y CA 0.418 58.508 58.100 -0.017 0.000 1.473 140 Y CB 0.295 38.750 38.460 -0.009 0.000 1.224 140 Y HN 0.388 nan 8.280 nan 0.000 0.533 141 M N 5.081 124.161 119.600 -0.867 0.000 2.724 141 M HA 0.296 4.776 4.480 -0.000 0.000 0.310 141 M C -1.071 174.732 176.300 -0.830 0.000 1.217 141 M CA -0.866 54.062 55.300 -0.619 0.000 0.894 141 M CB 2.031 34.453 32.600 -0.297 0.000 1.719 141 M HN 0.734 nan 8.290 nan 0.000 0.479 142 N N 1.245 119.754 118.700 -0.320 0.000 2.448 142 N HA 0.561 5.301 4.740 -0.000 0.000 0.279 142 N C -1.922 173.546 175.510 -0.069 0.000 1.025 142 N CA -0.357 52.611 53.050 -0.137 0.000 0.898 142 N CB 1.107 39.616 38.487 0.036 0.000 1.303 142 N HN 0.533 nan 8.380 nan 0.000 0.495 143 I N 1.945 122.489 120.570 -0.044 0.000 2.420 143 I HA 0.279 4.448 4.170 -0.000 0.000 0.282 143 I C -0.832 175.294 176.117 0.015 0.000 1.019 143 I CA -0.869 60.424 61.300 -0.010 0.000 1.130 143 I CB 1.454 39.458 38.000 0.006 0.000 1.262 143 I HN 0.341 nan 8.210 nan 0.000 0.454 144 D N 6.588 126.994 120.400 0.009 0.000 2.336 144 D HA 0.283 4.923 4.640 -0.000 0.000 0.249 144 D C -0.230 176.078 176.300 0.014 0.000 1.213 144 D CA 0.127 54.136 54.000 0.014 0.000 0.870 144 D CB 1.882 42.688 40.800 0.010 0.000 1.076 144 D HN 0.081 nan 8.370 nan 0.000 0.483 145 V N 2.331 122.260 119.914 0.026 0.000 2.513 145 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 145 V C 0.559 176.666 176.094 0.022 0.000 1.035 145 V CA -0.724 61.593 62.300 0.029 0.000 0.889 145 V CB 2.094 33.956 31.823 0.064 0.000 0.988 145 V HN 0.392 nan 8.190 nan 0.000 0.440 146 T N 4.205 118.767 114.554 0.015 0.000 3.016 146 T HA 0.254 4.603 4.350 -0.000 0.000 0.335 146 T C 0.225 174.935 174.700 0.017 0.000 1.176 146 T CA -0.342 61.766 62.100 0.012 0.000 0.987 146 T CB -0.539 68.332 68.868 0.005 0.000 1.073 146 T HN 0.596 nan 8.240 nan 0.000 0.547 147 N N 3.333 122.045 118.700 0.020 0.000 2.447 147 N HA -0.003 4.737 4.740 -0.000 0.000 0.263 147 N C -0.512 175.004 175.510 0.010 0.000 1.226 147 N CA 0.118 53.179 53.050 0.019 0.000 0.906 147 N CB 0.761 39.260 38.487 0.020 0.000 1.060 147 N HN 0.511 nan 8.380 nan 0.000 0.468 148 D N 1.883 122.285 120.400 0.004 0.000 2.485 148 D HA 0.379 5.019 4.640 -0.000 0.000 0.229 148 D C 0.840 177.124 176.300 -0.027 0.000 1.101 148 D CA -0.199 53.799 54.000 -0.002 0.000 0.906 148 D CB -0.062 40.750 40.800 0.020 0.000 1.019 148 D HN 0.779 nan 8.370 nan 0.000 0.516 149 G N 4.108 112.899 108.800 -0.015 0.000 3.736 149 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.196 149 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.196 149 G C -1.706 173.195 174.900 0.000 0.000 1.811 149 G CA -0.158 44.933 45.100 -0.015 0.000 1.175 149 G HN 0.561 nan 8.290 nan 0.000 0.429 150 P HA 0.695 nan 4.420 nan 0.000 0.277 150 P C -0.973 176.335 177.300 0.013 0.000 1.276 150 P CA -0.307 62.794 63.100 0.002 0.000 0.788 150 P CB 1.524 33.227 31.700 0.007 0.000 1.114 151 V N 0.027 119.942 119.914 0.002 0.000 2.482 151 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 151 V C -0.398 175.703 176.094 0.011 0.000 1.026 151 V CA -0.307 62.008 62.300 0.023 0.000 0.856 151 V CB 1.618 33.444 31.823 0.004 0.000 1.001 151 V HN 0.657 nan 8.190 nan 0.000 0.424 152 T N 6.244 120.810 114.554 0.020 0.000 2.934 152 T HA 0.534 4.884 4.350 -0.000 0.000 0.328 152 T C -0.328 174.390 174.700 0.030 0.000 1.068 152 T CA -0.297 61.819 62.100 0.028 0.000 1.018 152 T CB 0.546 69.426 68.868 0.020 0.000 1.009 152 T HN 0.278 nan 8.240 nan 0.000 0.471 153 I N 2.862 123.455 120.570 0.038 0.000 2.499 153 I HA 0.415 4.584 4.170 -0.000 0.000 0.296 153 I C -0.312 175.884 176.117 0.132 0.000 0.992 153 I CA -1.216 60.110 61.300 0.044 0.000 1.297 153 I CB 0.962 38.960 38.000 -0.004 0.000 1.410 153 I HN 0.659 nan 8.210 nan 0.000 0.507 154 Y N 5.658 125.948 120.300 -0.016 0.000 2.327 154 Y HA 0.591 5.140 4.550 -0.000 0.000 0.325 154 Y C -1.006 174.901 175.900 0.013 0.000 0.999 154 Y CA -0.580 57.517 58.100 -0.004 0.000 1.195 154 Y CB 1.294 39.742 38.460 -0.020 0.000 1.132 154 Y HN 0.414 nan 8.280 nan 0.000 0.455 155 I N 5.986 126.266 120.570 -0.482 0.000 2.389 155 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 155 I C -1.099 174.686 176.117 -0.554 0.000 0.999 155 I CA -0.571 60.499 61.300 -0.383 0.000 1.129 155 I CB 1.402 39.331 38.000 -0.118 0.000 1.288 155 I HN 0.557 nan 8.210 nan 0.000 0.444 156 D N 4.460 124.582 120.400 -0.463 0.000 2.414 156 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 156 D C 1.133 177.427 176.300 -0.009 0.000 1.070 156 D CA -0.435 53.422 54.000 -0.239 0.000 0.839 156 D CB 1.498 42.195 40.800 -0.171 0.000 1.079 156 D HN 0.618 nan 8.370 nan 0.000 0.521 157 T N 0.515 115.119 114.554 0.085 0.000 2.881 157 T HA -0.157 4.192 4.350 -0.000 0.000 0.270 157 T C 1.304 176.110 174.700 0.177 0.000 1.068 157 T CA 0.974 63.156 62.100 0.137 0.000 1.131 157 T CB -0.471 68.524 68.868 0.211 0.000 0.871 157 T HN 0.560 nan 8.240 nan 0.000 0.479 158 H N 1.334 120.423 119.070 0.033 0.000 2.689 158 H HA 0.205 4.761 4.556 -0.000 0.000 0.290 158 H C -0.315 175.016 175.328 0.006 0.000 1.089 158 H CA -0.494 55.567 56.048 0.023 0.000 1.194 158 H CB 0.056 29.867 29.762 0.081 0.000 1.289 158 H HN 0.402 nan 8.280 nan 0.000 0.616 159 D N 0.000 120.449 120.400 0.081 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 159 D CA 0.000 54.019 54.000 0.031 0.000 0.868 159 D CB 0.000 40.825 40.800 0.042 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683