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 1mxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDIVLYEPE IPQNTGNIIR LCANTGFRLH LIEPLGFTWD DKRLRRSGLD DATA SEQUENCE YHEFAEIKRH KTFEAFLESE KPKRLFALTT KGCPAHSQVK FKLGDYLMFG DATA SEQUENCE PETRGIPMSI LNEMPMEQKI RIPMTANSRS MNLSNSVAVT VYEAWRQLGY DATA SEQUENCE KGAVNL 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 0.000 175.871 176.300 -0.715 0.000 1.140 1 M CA 0.000 54.871 55.300 -0.715 0.000 0.988 1 M CB 0.000 32.330 32.600 -0.449 0.000 1.302 2 L N 0.087 120.605 121.223 -1.175 0.000 2.267 2 L HA 0.606 4.927 4.340 -0.031 0.000 0.264 2 L C -1.113 175.522 176.870 -0.392 0.000 1.021 2 L CA -0.844 53.652 54.840 -0.573 0.000 0.861 2 L CB 1.589 43.464 42.059 -0.307 0.000 1.443 2 L HN -0.082 nan 8.230 nan 0.000 0.475 3 D N 0.456 120.669 120.400 -0.311 0.000 2.256 3 D HA 0.517 5.138 4.640 -0.031 0.000 0.246 3 D C -0.869 175.443 176.300 0.020 0.000 1.042 3 D CA -0.312 53.539 54.000 -0.248 0.000 0.841 3 D CB 1.969 42.160 40.800 -1.014 0.000 1.223 3 D HN 0.061 nan 8.370 nan 0.000 0.470 4 I N 2.374 123.071 120.570 0.212 0.000 2.441 4 I HA 0.388 4.539 4.170 -0.031 0.000 0.295 4 I C -0.464 175.844 176.117 0.319 0.000 0.994 4 I CA -0.851 60.622 61.300 0.288 0.000 1.144 4 I CB 1.529 39.652 38.000 0.204 0.000 1.314 4 I HN 0.150 nan 8.210 nan 0.000 0.445 5 V N 6.896 127.005 119.914 0.325 0.000 2.483 5 V HA 0.449 4.550 4.120 -0.031 0.000 0.297 5 V C -0.091 176.152 176.094 0.249 0.000 1.027 5 V CA -0.621 61.800 62.300 0.203 0.000 0.855 5 V CB 2.246 34.051 31.823 -0.031 0.000 0.995 5 V HN 0.414 nan 8.190 nan 0.000 0.424 6 L N 4.888 126.224 121.223 0.189 0.000 2.280 6 L HA 0.476 4.797 4.340 -0.031 0.000 0.287 6 L C -0.820 176.141 176.870 0.152 0.000 1.023 6 L CA -0.641 54.318 54.840 0.198 0.000 0.819 6 L CB 1.107 43.252 42.059 0.144 0.000 1.212 6 L HN 0.650 nan 8.230 nan 0.000 0.420 7 Y N 3.998 124.332 120.300 0.056 0.000 2.452 7 Y HA 0.069 4.598 4.550 -0.033 0.000 0.348 7 Y C 0.699 176.607 175.900 0.013 0.000 0.985 7 Y CA -0.296 57.809 58.100 0.007 0.000 1.214 7 Y CB 0.201 38.636 38.460 -0.041 0.000 1.136 7 Y HN 0.664 nan 8.280 nan 0.000 0.523 8 E N 4.983 124.957 120.200 -0.376 0.000 2.199 8 E HA -0.222 4.109 4.350 -0.031 0.000 0.208 8 E C -2.417 174.136 176.600 -0.079 0.000 1.310 8 E CA -0.044 56.185 56.400 -0.286 0.000 0.709 8 E CB -1.162 28.305 29.700 -0.388 0.000 1.127 8 E HN 0.478 nan 8.360 nan 0.000 0.354 9 P HA -0.079 nan 4.420 nan 0.000 0.267 9 P C 0.034 177.397 177.300 0.105 0.000 1.200 9 P CA 0.599 63.766 63.100 0.111 0.000 0.772 9 P CB 0.766 32.592 31.700 0.211 0.000 0.855 10 E N 1.539 121.858 120.200 0.198 0.000 2.256 10 E HA 0.151 4.482 4.350 -0.031 0.000 0.198 10 E C 0.386 177.232 176.600 0.410 0.000 0.908 10 E CA 0.227 56.750 56.400 0.206 0.000 0.915 10 E CB 0.121 29.894 29.700 0.121 0.000 0.890 10 E HN 0.432 nan 8.360 nan 0.000 0.484 11 I N 3.950 124.719 120.570 0.332 0.000 2.304 11 I HA 0.101 4.253 4.170 -0.031 0.000 0.291 11 I C -1.625 174.483 176.117 -0.015 0.000 1.018 11 I CA -2.081 59.336 61.300 0.194 0.000 1.260 11 I CB 1.411 39.465 38.000 0.089 0.000 1.390 11 I HN -0.079 nan 8.210 nan 0.000 0.475 12 P HA -0.267 nan 4.420 nan 0.000 0.216 12 P C 1.368 178.431 177.300 -0.396 0.000 1.150 12 P CA 1.415 64.007 63.100 -0.847 0.000 0.843 12 P CB 0.347 31.657 31.700 -0.649 0.000 0.787 13 Q N 0.251 119.931 119.800 -0.199 0.000 2.096 13 Q HA -0.158 4.163 4.340 -0.031 0.000 0.204 13 Q C 2.140 178.076 176.000 -0.107 0.000 0.982 13 Q CA 1.763 57.491 55.803 -0.125 0.000 0.850 13 Q CB -0.794 27.899 28.738 -0.075 0.000 0.901 13 Q HN 0.121 nan 8.270 nan 0.000 0.422 14 N N -0.861 117.790 118.700 -0.082 0.000 2.120 14 N HA -0.106 4.615 4.740 -0.031 0.000 0.188 14 N C 1.610 177.079 175.510 -0.068 0.000 1.024 14 N CA 1.838 54.853 53.050 -0.058 0.000 0.852 14 N CB -0.581 37.897 38.487 -0.015 0.000 1.003 14 N HN 0.290 nan 8.380 nan 0.000 0.424 15 T N -0.032 114.478 114.554 -0.072 0.000 2.867 15 T HA -0.045 4.286 4.350 -0.031 0.000 0.268 15 T C 1.831 176.489 174.700 -0.071 0.000 1.057 15 T CA 1.265 63.349 62.100 -0.027 0.000 1.136 15 T CB -0.528 68.373 68.868 0.054 0.000 0.874 15 T HN 0.390 nan 8.240 nan 0.000 0.466 16 G N 1.791 110.517 108.800 -0.124 0.000 2.418 16 G HA2 -0.230 3.711 3.960 -0.031 0.000 0.217 16 G HA3 -0.230 3.711 3.960 -0.031 0.000 0.217 16 G C 1.665 176.492 174.900 -0.121 0.000 1.158 16 G CA 0.567 45.593 45.100 -0.124 0.000 0.771 16 G HN 0.384 nan 8.290 nan 0.000 0.545 17 N N 0.596 119.234 118.700 -0.103 0.000 2.188 17 N HA -0.015 4.706 4.740 -0.031 0.000 0.184 17 N C 2.168 177.614 175.510 -0.107 0.000 1.018 17 N CA 0.616 53.609 53.050 -0.095 0.000 0.858 17 N CB -0.217 38.221 38.487 -0.082 0.000 0.989 17 N HN 0.363 nan 8.380 nan 0.000 0.426 18 I N 0.454 120.958 120.570 -0.110 0.000 2.394 18 I HA -0.151 4.000 4.170 -0.031 0.000 0.251 18 I C 1.830 177.874 176.117 -0.123 0.000 1.136 18 I CA 0.660 61.885 61.300 -0.125 0.000 1.425 18 I CB -0.086 37.840 38.000 -0.124 0.000 1.079 18 I HN 0.046 nan 8.210 nan 0.000 0.425 19 I N 0.398 120.889 120.570 -0.132 0.000 2.252 19 I HA -0.275 3.876 4.170 -0.031 0.000 0.245 19 I C 2.723 178.727 176.117 -0.188 0.000 1.102 19 I CA 1.030 62.219 61.300 -0.185 0.000 1.385 19 I CB -0.268 37.529 38.000 -0.339 0.000 1.064 19 I HN 0.172 nan 8.210 nan 0.000 0.414 20 R N 1.415 121.814 120.500 -0.169 0.000 2.081 20 R HA -0.182 4.140 4.340 -0.031 0.000 0.235 20 R C 2.122 178.364 176.300 -0.097 0.000 1.131 20 R CA 1.554 57.577 56.100 -0.128 0.000 0.960 20 R CB -0.812 29.426 30.300 -0.104 0.000 0.856 20 R HN 0.279 nan 8.270 nan 0.000 0.436 21 L N -0.121 121.042 121.223 -0.100 0.000 1.994 21 L HA -0.166 4.155 4.340 -0.031 0.000 0.208 21 L C 2.026 178.803 176.870 -0.155 0.000 1.071 21 L CA 1.948 56.729 54.840 -0.098 0.000 0.745 21 L CB -0.911 41.077 42.059 -0.118 0.000 0.892 21 L HN 0.306 nan 8.230 nan 0.000 0.431 22 C N -0.144 119.066 119.300 -0.150 0.000 2.425 22 C HA -0.073 4.368 4.460 -0.031 0.000 0.277 22 C C 3.014 177.940 174.990 -0.106 0.000 1.280 22 C CA 0.616 59.559 59.018 -0.125 0.000 1.744 22 C CB -1.722 25.976 27.740 -0.070 0.000 1.989 22 C HN 0.736 nan 8.230 nan 0.000 0.491 23 A N 1.112 123.874 122.820 -0.096 0.000 1.930 23 A HA -0.138 4.163 4.320 -0.031 0.000 0.217 23 A C 1.803 179.351 177.584 -0.059 0.000 1.175 23 A CA 1.626 53.623 52.037 -0.068 0.000 0.627 23 A CB -0.495 18.466 19.000 -0.065 0.000 0.815 23 A HN 0.619 nan 8.150 nan 0.000 0.443 24 N N -0.415 118.247 118.700 -0.063 0.000 2.512 24 N HA -0.068 4.654 4.740 -0.031 0.000 0.183 24 N C 1.417 176.884 175.510 -0.072 0.000 1.073 24 N CA 1.711 54.753 53.050 -0.014 0.000 0.911 24 N CB -0.104 38.408 38.487 0.041 0.000 0.964 24 N HN 0.720 nan 8.380 nan 0.000 0.447 25 T N -5.640 108.747 114.554 -0.279 0.000 2.975 25 T HA 0.342 4.674 4.350 -0.031 0.000 0.257 25 T C 1.297 175.652 174.700 -0.575 0.000 1.003 25 T CA 0.436 62.073 62.100 -0.773 0.000 0.932 25 T CB 0.674 68.922 68.868 -1.034 0.000 1.087 25 T HN 0.125 nan 8.240 nan 0.000 0.512 26 G N 1.107 109.774 108.800 -0.222 0.000 2.159 26 G HA2 -0.213 3.729 3.960 -0.031 0.000 0.256 26 G HA3 -0.213 3.729 3.960 -0.031 0.000 0.256 26 G C -0.077 174.738 174.900 -0.141 0.000 0.977 26 G CA -0.190 44.822 45.100 -0.147 0.000 0.652 26 G HN 0.584 nan 8.290 nan 0.000 0.531 27 F N 0.711 120.448 119.950 -0.356 0.000 2.382 27 F HA 0.586 5.097 4.527 -0.026 0.000 0.331 27 F C 1.452 177.151 175.800 -0.169 0.000 1.121 27 F CA -0.648 57.188 58.000 -0.273 0.000 1.183 27 F CB 0.739 39.555 39.000 -0.306 0.000 1.207 27 F HN -0.078 nan 8.300 nan 0.000 0.555 28 R N 2.155 122.650 120.500 -0.007 0.000 2.428 28 R HA 0.509 4.831 4.340 -0.031 0.000 0.294 28 R C -1.341 174.985 176.300 0.045 0.000 1.000 28 R CA -1.025 55.068 56.100 -0.011 0.000 0.960 28 R CB 1.439 31.723 30.300 -0.027 0.000 1.076 28 R HN 0.384 nan 8.270 nan 0.000 0.475 29 L N 2.501 123.711 121.223 -0.021 0.000 2.317 29 L HA 0.386 4.707 4.340 -0.031 0.000 0.281 29 L C -1.117 175.708 176.870 -0.075 0.000 1.024 29 L CA -0.422 54.436 54.840 0.031 0.000 0.810 29 L CB 1.188 43.258 42.059 0.020 0.000 1.240 29 L HN 0.560 nan 8.230 nan 0.000 0.427 30 H N 4.582 123.737 119.070 0.141 0.000 2.538 30 H HA 0.687 5.224 4.556 -0.032 0.000 0.353 30 H C -1.053 174.346 175.328 0.119 0.000 1.109 30 H CA -0.454 55.720 56.048 0.209 0.000 1.192 30 H CB 1.676 31.641 29.762 0.338 0.000 1.555 30 H HN 0.511 nan 8.280 nan 0.000 0.518 31 L N 3.944 125.271 121.223 0.174 0.000 2.362 31 L HA 0.490 4.811 4.340 -0.031 0.000 0.275 31 L C -0.533 176.374 176.870 0.061 0.000 0.998 31 L CA -0.576 54.293 54.840 0.049 0.000 0.820 31 L CB 1.825 43.822 42.059 -0.104 0.000 1.270 31 L HN 0.479 nan 8.230 nan 0.000 0.415 32 I N 2.577 123.144 120.570 -0.005 0.000 2.339 32 I HA 0.241 4.393 4.170 -0.031 0.000 0.290 32 I C 0.261 176.280 176.117 -0.164 0.000 0.994 32 I CA -0.501 60.779 61.300 -0.033 0.000 1.191 32 I CB 1.558 39.529 38.000 -0.049 0.000 1.343 32 I HN 0.649 nan 8.210 nan 0.000 0.458 33 E N 7.572 127.700 120.200 -0.121 0.000 2.392 33 E HA 0.218 4.549 4.350 -0.031 0.000 0.256 33 E C -2.235 174.253 176.600 -0.187 0.000 1.145 33 E CA -1.560 54.742 56.400 -0.163 0.000 0.929 33 E CB 0.285 29.915 29.700 -0.117 0.000 0.998 33 E HN 0.348 nan 8.360 nan 0.000 0.442 34 P HA 0.102 nan 4.420 nan 0.000 0.279 34 P C -0.684 176.476 177.300 -0.233 0.000 1.239 34 P CA 0.066 63.063 63.100 -0.172 0.000 0.789 34 P CB 0.705 32.331 31.700 -0.124 0.000 0.933 35 L N 1.544 122.588 121.223 -0.298 0.000 2.431 35 L HA 0.484 4.806 4.340 -0.031 0.000 0.260 35 L C 2.009 178.604 176.870 -0.458 0.000 1.098 35 L CA -0.581 53.966 54.840 -0.488 0.000 0.800 35 L CB 0.323 41.898 42.059 -0.806 0.000 1.210 35 L HN 0.423 nan 8.230 nan 0.000 0.465 36 G N 0.216 108.698 108.800 -0.530 0.000 2.985 36 G HA2 0.207 4.148 3.960 -0.031 0.000 0.209 36 G HA3 0.207 4.148 3.960 -0.031 0.000 0.209 36 G C -0.057 174.796 174.900 -0.079 0.000 1.165 36 G CA 0.128 45.114 45.100 -0.189 0.000 0.776 36 G HN 0.461 nan 8.290 nan 0.000 0.541 37 F N -1.335 118.659 119.950 0.075 0.000 2.643 37 F HA 0.636 5.158 4.527 -0.010 0.000 0.314 37 F C 0.081 175.958 175.800 0.128 0.000 1.096 37 F CA -1.618 56.438 58.000 0.095 0.000 0.953 37 F CB 0.451 39.517 39.000 0.110 0.000 1.345 37 F HN -0.049 nan 8.300 nan 0.000 0.468 38 T N -2.000 112.740 114.554 0.311 0.000 2.918 38 T HA -0.002 4.329 4.350 -0.031 0.000 0.302 38 T C 0.523 175.495 174.700 0.454 0.000 1.045 38 T CA -0.499 61.757 62.100 0.259 0.000 1.114 38 T CB 0.936 69.909 68.868 0.173 0.000 0.965 38 T HN 0.917 nan 8.240 nan 0.000 0.540 39 W N 1.818 123.206 121.300 0.145 0.000 2.425 39 W HA -0.090 4.547 4.660 -0.038 0.000 0.277 39 W C 0.951 177.545 176.519 0.125 0.000 1.231 39 W CA 0.946 58.398 57.345 0.178 0.000 1.248 39 W CB 0.088 29.608 29.460 0.101 0.000 1.117 39 W HN 0.838 nan 8.180 nan 0.000 0.568 40 D N 0.777 121.249 120.400 0.120 0.000 2.336 40 D HA -0.065 4.556 4.640 -0.031 0.000 0.228 40 D C 0.211 176.502 176.300 -0.016 0.000 1.120 40 D CA 0.059 54.027 54.000 -0.054 0.000 0.839 40 D CB -0.358 40.434 40.800 -0.013 0.000 0.932 40 D HN -0.056 nan 8.370 nan 0.000 0.509 41 D N 0.339 120.777 120.400 0.064 0.000 2.382 41 D HA -0.040 4.581 4.640 -0.031 0.000 0.245 41 D C 0.911 177.207 176.300 -0.007 0.000 1.120 41 D CA -0.159 53.882 54.000 0.070 0.000 0.890 41 D CB 1.105 42.008 40.800 0.173 0.000 1.201 41 D HN -0.073 nan 8.370 nan 0.000 0.433 42 K N 2.826 123.223 120.400 -0.005 0.000 2.103 42 K HA -0.121 4.180 4.320 -0.031 0.000 0.207 42 K C 1.724 178.303 176.600 -0.035 0.000 1.048 42 K CA 1.090 57.364 56.287 -0.021 0.000 0.930 42 K CB -0.125 32.369 32.500 -0.010 0.000 0.716 42 K HN 0.404 nan 8.250 nan 0.000 0.444 43 R N 0.817 121.292 120.500 -0.042 0.000 2.425 43 R HA -0.030 4.291 4.340 -0.031 0.000 0.206 43 R C 0.826 177.064 176.300 -0.104 0.000 1.117 43 R CA 0.696 56.751 56.100 -0.075 0.000 1.098 43 R CB -0.434 29.810 30.300 -0.094 0.000 0.843 43 R HN 0.264 nan 8.270 nan 0.000 0.480 44 L N -2.135 119.049 121.223 -0.065 0.000 3.076 44 L HA 0.198 4.519 4.340 -0.031 0.000 0.271 44 L C 1.937 178.855 176.870 0.080 0.000 1.152 44 L CA -0.091 54.750 54.840 0.001 0.000 0.996 44 L CB 0.199 42.278 42.059 0.033 0.000 1.453 44 L HN -0.039 nan 8.230 nan 0.000 0.571 45 R N 0.121 120.612 120.500 -0.015 0.000 2.072 45 R HA 0.174 4.495 4.340 -0.031 0.000 0.214 45 R C 1.919 178.186 176.300 -0.054 0.000 1.168 45 R CA 0.072 56.146 56.100 -0.043 0.000 1.020 45 R CB 0.087 30.367 30.300 -0.034 0.000 0.914 45 R HN 0.061 nan 8.270 nan 0.000 0.449 46 R N 1.408 121.886 120.500 -0.036 0.000 2.237 46 R HA -0.035 4.287 4.340 -0.031 0.000 0.219 46 R C 2.096 178.371 176.300 -0.043 0.000 1.080 46 R CA 1.244 57.323 56.100 -0.035 0.000 0.995 46 R CB -0.604 29.682 30.300 -0.024 0.000 0.875 46 R HN 0.308 nan 8.270 nan 0.000 0.462 47 S N -0.346 115.328 115.700 -0.044 0.000 2.420 47 S HA -0.096 4.356 4.470 -0.031 0.000 0.237 47 S C 1.537 176.104 174.600 -0.054 0.000 1.023 47 S CA 1.343 59.515 58.200 -0.048 0.000 0.991 47 S CB -0.127 63.045 63.200 -0.048 0.000 0.792 47 S HN 0.507 nan 8.310 nan 0.000 0.488 48 G N 0.051 108.812 108.800 -0.065 0.000 2.183 48 G HA2 -0.122 3.820 3.960 -0.031 0.000 0.168 48 G HA3 -0.122 3.820 3.960 -0.031 0.000 0.168 48 G C -0.114 174.735 174.900 -0.085 0.000 1.008 48 G CA -0.111 44.945 45.100 -0.073 0.000 0.677 48 G HN 0.469 nan 8.290 nan 0.000 0.498 49 L N 0.802 121.981 121.223 -0.073 0.000 2.417 49 L HA 0.485 4.806 4.340 -0.031 0.000 0.268 49 L C 0.227 177.036 176.870 -0.102 0.000 1.158 49 L CA -0.317 54.495 54.840 -0.045 0.000 0.819 49 L CB 0.881 42.980 42.059 0.067 0.000 1.112 49 L HN 0.145 nan 8.230 nan 0.000 0.458 50 D N -0.231 120.140 120.400 -0.050 0.000 2.177 50 D HA 0.170 4.791 4.640 -0.031 0.000 0.247 50 D C 0.531 176.939 176.300 0.181 0.000 1.063 50 D CA -0.161 53.801 54.000 -0.063 0.000 0.867 50 D CB 0.917 41.700 40.800 -0.028 0.000 1.168 50 D HN 0.259 nan 8.370 nan 0.000 0.445 51 Y N 1.076 121.587 120.300 0.352 0.000 2.384 51 Y HA -0.175 4.359 4.550 -0.028 0.000 0.289 51 Y C 1.876 177.984 175.900 0.348 0.000 1.152 51 Y CA 0.856 59.125 58.100 0.281 0.000 1.258 51 Y CB -0.091 38.375 38.460 0.010 0.000 0.979 51 Y HN 0.626 nan 8.280 nan 0.000 0.549 52 H N -0.458 118.777 119.070 0.274 0.000 2.502 52 H HA -0.058 4.478 4.556 -0.033 0.000 0.283 52 H C 1.334 176.753 175.328 0.152 0.000 1.015 52 H CA 0.848 57.005 56.048 0.182 0.000 1.298 52 H CB 0.090 29.916 29.762 0.107 0.000 1.411 52 H HN 0.558 nan 8.280 nan 0.000 0.556 53 E N 0.481 120.837 120.200 0.260 0.000 2.478 53 E HA -0.027 4.304 4.350 -0.031 0.000 0.198 53 E C -0.173 176.373 176.600 -0.090 0.000 1.046 53 E CA 0.313 56.719 56.400 0.010 0.000 0.870 53 E CB 0.232 29.840 29.700 -0.154 0.000 0.818 53 E HN 0.238 nan 8.360 nan 0.000 0.527 54 F N -0.534 119.476 119.950 0.102 0.000 2.476 54 F HA 0.469 4.976 4.527 -0.033 0.000 0.358 54 F C 1.619 177.496 175.800 0.129 0.000 1.091 54 F CA -0.209 57.872 58.000 0.135 0.000 1.131 54 F CB -0.031 39.030 39.000 0.101 0.000 1.653 54 F HN -0.151 nan 8.300 nan 0.000 0.518 55 A N -0.527 122.546 122.820 0.422 0.000 4.395 55 A HA -0.345 3.956 4.320 -0.031 0.000 0.264 55 A C 1.525 179.199 177.584 0.151 0.000 0.822 55 A CA 1.860 54.044 52.037 0.244 0.000 1.118 55 A CB -2.223 16.872 19.000 0.157 0.000 1.060 55 A HN 0.801 nan 8.150 nan 0.000 0.780 56 E N -0.358 119.920 120.200 0.130 0.000 2.474 56 E HA 0.289 4.620 4.350 -0.031 0.000 0.195 56 E C 0.104 176.714 176.600 0.017 0.000 1.039 56 E CA -0.146 56.287 56.400 0.055 0.000 0.881 56 E CB -0.054 29.668 29.700 0.037 0.000 0.970 56 E HN 0.777 nan 8.360 nan 0.000 0.486 57 I N 1.949 122.565 120.570 0.076 0.000 2.365 57 I HA 0.195 4.347 4.170 -0.031 0.000 0.291 57 I C 0.118 176.196 176.117 -0.065 0.000 1.004 57 I CA -0.341 60.973 61.300 0.023 0.000 1.311 57 I CB 1.287 39.401 38.000 0.190 0.000 1.401 57 I HN -0.210 nan 8.210 nan 0.000 0.491 58 K N 6.520 126.803 120.400 -0.195 0.000 2.206 58 K HA 0.546 4.847 4.320 -0.031 0.000 0.264 58 K C -0.671 175.764 176.600 -0.275 0.000 0.967 58 K CA -0.807 55.336 56.287 -0.240 0.000 0.844 58 K CB 1.840 34.196 32.500 -0.240 0.000 1.099 58 K HN 0.498 nan 8.250 nan 0.000 0.441 59 R N 2.164 122.446 120.500 -0.363 0.000 2.460 59 R HA 0.319 4.640 4.340 -0.031 0.000 0.303 59 R C -0.548 175.528 176.300 -0.374 0.000 0.968 59 R CA -0.722 55.178 56.100 -0.332 0.000 0.889 59 R CB 1.163 31.220 30.300 -0.406 0.000 1.123 59 R HN 0.561 nan 8.270 nan 0.000 0.455 60 H N 2.219 121.291 119.070 0.004 0.000 2.489 60 H HA 0.154 4.691 4.556 -0.033 0.000 0.343 60 H C 0.153 175.485 175.328 0.007 0.000 1.086 60 H CA -0.574 55.510 56.048 0.060 0.000 1.198 60 H CB 2.415 32.288 29.762 0.185 0.000 1.490 60 H HN 0.403 nan 8.280 nan 0.000 0.504 61 K N 0.900 121.361 120.400 0.102 0.000 2.148 61 K HA -0.054 4.247 4.320 -0.031 0.000 0.204 61 K C 0.821 177.455 176.600 0.056 0.000 1.050 61 K CA 1.370 57.682 56.287 0.043 0.000 0.942 61 K CB 0.311 32.827 32.500 0.028 0.000 0.724 61 K HN 0.676 nan 8.250 nan 0.000 0.446 62 T N -4.628 109.993 114.554 0.113 0.000 2.816 62 T HA 0.196 4.527 4.350 -0.031 0.000 0.299 62 T C 0.285 175.116 174.700 0.218 0.000 1.230 62 T CA -0.944 61.236 62.100 0.134 0.000 1.007 62 T CB 0.712 69.651 68.868 0.117 0.000 1.289 62 T HN 0.027 nan 8.240 nan 0.000 0.508 63 F N 1.057 121.089 119.950 0.137 0.000 2.134 63 F HA -0.001 4.507 4.527 -0.032 0.000 0.299 63 F C 2.394 178.310 175.800 0.193 0.000 1.097 63 F CA 1.526 59.655 58.000 0.215 0.000 1.264 63 F CB 0.048 39.214 39.000 0.276 0.000 1.001 63 F HN 0.600 nan 8.300 nan 0.000 0.479 64 E N 0.721 120.965 120.200 0.073 0.000 2.085 64 E HA -0.218 4.114 4.350 -0.031 0.000 0.194 64 E C 2.365 178.900 176.600 -0.109 0.000 0.994 64 E CA 1.203 57.565 56.400 -0.064 0.000 0.801 64 E CB -0.800 28.916 29.700 0.027 0.000 0.743 64 E HN 0.502 nan 8.360 nan 0.000 0.453 65 A N 0.514 123.329 122.820 -0.009 0.000 1.902 65 A HA -0.185 4.116 4.320 -0.031 0.000 0.217 65 A C 2.161 179.726 177.584 -0.032 0.000 1.181 65 A CA 1.441 53.487 52.037 0.015 0.000 0.623 65 A CB -0.889 18.171 19.000 0.101 0.000 0.818 65 A HN 0.357 nan 8.150 nan 0.000 0.443 66 F N 0.626 120.440 119.950 -0.227 0.000 2.102 66 F HA -0.162 4.349 4.527 -0.027 0.000 0.298 66 F C 1.883 177.390 175.800 -0.488 0.000 1.105 66 F CA 1.847 59.531 58.000 -0.527 0.000 1.239 66 F CB -0.217 38.410 39.000 -0.621 0.000 0.991 66 F HN 0.140 nan 8.300 nan 0.000 0.474 67 L N 0.224 120.953 121.223 -0.824 0.000 2.046 67 L HA -0.202 4.119 4.340 -0.031 0.000 0.208 67 L C 2.413 178.945 176.870 -0.564 0.000 1.077 67 L CA 1.797 56.135 54.840 -0.837 0.000 0.747 67 L CB -0.827 40.872 42.059 -0.601 0.000 0.896 67 L HN 0.249 nan 8.230 nan 0.000 0.432 68 E N -0.220 119.759 120.200 -0.367 0.000 2.106 68 E HA -0.162 4.169 4.350 -0.031 0.000 0.192 68 E C 2.271 178.746 176.600 -0.208 0.000 0.984 68 E CA 1.513 57.774 56.400 -0.232 0.000 0.806 68 E CB 0.038 29.654 29.700 -0.140 0.000 0.750 68 E HN 0.530 nan 8.360 nan 0.000 0.458 69 S N 0.439 116.014 115.700 -0.208 0.000 2.439 69 S HA 0.005 4.457 4.470 -0.031 0.000 0.224 69 S C 1.718 176.219 174.600 -0.166 0.000 1.029 69 S CA 0.319 58.453 58.200 -0.110 0.000 0.946 69 S CB 0.156 63.381 63.200 0.042 0.000 0.797 69 S HN 0.066 nan 8.310 nan 0.000 0.504 70 E N 1.127 121.086 120.200 -0.402 0.000 2.276 70 E HA 0.146 4.477 4.350 -0.031 0.000 0.193 70 E C -0.127 176.173 176.600 -0.499 0.000 0.983 70 E CA 0.127 56.256 56.400 -0.452 0.000 0.861 70 E CB -0.147 29.052 29.700 -0.835 0.000 0.817 70 E HN 0.340 nan 8.360 nan 0.000 0.485 71 K N 1.510 121.584 120.400 -0.543 0.000 3.490 71 K HA -0.132 4.169 4.320 -0.031 0.000 0.273 71 K C -2.333 174.004 176.600 -0.438 0.000 0.916 71 K CA 0.364 56.406 56.287 -0.408 0.000 0.718 71 K CB -1.653 30.706 32.500 -0.235 0.000 1.477 71 K HN 0.247 nan 8.250 nan 0.000 0.452 72 P HA -0.027 nan 4.420 nan 0.000 0.264 72 P C 0.972 178.135 177.300 -0.227 0.000 1.193 72 P CA 0.162 62.886 63.100 -0.626 0.000 0.763 72 P CB 0.789 31.980 31.700 -0.847 0.000 0.810 73 K N 3.043 123.411 120.400 -0.053 0.000 2.063 73 K HA -0.105 4.196 4.320 -0.031 0.000 0.208 73 K C 0.538 177.132 176.600 -0.010 0.000 1.048 73 K CA 1.249 57.532 56.287 -0.006 0.000 0.928 73 K CB 0.199 32.736 32.500 0.062 0.000 0.713 73 K HN 0.440 nan 8.250 nan 0.000 0.442 74 R N 0.197 120.725 120.500 0.045 0.000 2.604 74 R HA 0.306 4.628 4.340 -0.031 0.000 0.281 74 R C -1.770 174.552 176.300 0.037 0.000 1.020 74 R CA -0.828 55.259 56.100 -0.021 0.000 0.899 74 R CB 1.780 32.080 30.300 0.000 0.000 1.205 74 R HN -0.008 nan 8.270 nan 0.000 0.450 75 L N 3.164 124.332 121.223 -0.093 0.000 2.325 75 L HA 0.563 4.884 4.340 -0.031 0.000 0.281 75 L C -1.586 175.211 176.870 -0.122 0.000 1.004 75 L CA -0.227 54.643 54.840 0.049 0.000 0.823 75 L CB 1.037 43.145 42.059 0.082 0.000 1.236 75 L HN 0.437 nan 8.230 nan 0.000 0.415 76 F N 3.709 123.749 119.950 0.150 0.000 2.458 76 F HA 0.787 5.295 4.527 -0.031 0.000 0.330 76 F C 0.441 176.248 175.800 0.012 0.000 1.082 76 F CA -0.350 57.708 58.000 0.096 0.000 0.995 76 F CB 2.031 41.134 39.000 0.171 0.000 1.170 76 F HN 0.607 nan 8.300 nan 0.000 0.478 77 A N 4.223 127.124 122.820 0.136 0.000 2.304 77 A HA 0.644 4.945 4.320 -0.031 0.000 0.314 77 A C -1.234 176.318 177.584 -0.053 0.000 1.187 77 A CA -0.654 51.372 52.037 -0.019 0.000 0.810 77 A CB 0.605 19.571 19.000 -0.057 0.000 1.183 77 A HN 0.621 nan 8.150 nan 0.000 0.487 78 L N 2.662 123.748 121.223 -0.229 0.000 2.315 78 L HA 0.505 4.827 4.340 -0.031 0.000 0.283 78 L C 0.518 177.331 176.870 -0.095 0.000 1.089 78 L CA 0.651 55.369 54.840 -0.203 0.000 0.833 78 L CB 0.442 42.205 42.059 -0.492 0.000 1.170 78 L HN 0.846 nan 8.230 nan 0.000 0.442 79 T N 0.202 114.740 114.554 -0.027 0.000 2.993 79 T HA 0.215 4.546 4.350 -0.031 0.000 0.312 79 T C 1.053 175.759 174.700 0.011 0.000 1.115 79 T CA -0.048 62.045 62.100 -0.012 0.000 1.027 79 T CB 1.250 70.102 68.868 -0.028 0.000 1.116 79 T HN 0.724 nan 8.240 nan 0.000 0.464 80 T N 1.538 116.102 114.554 0.016 0.000 3.077 80 T HA 0.030 4.361 4.350 -0.031 0.000 0.269 80 T C 1.275 175.985 174.700 0.016 0.000 1.146 80 T CA 0.776 62.889 62.100 0.021 0.000 1.091 80 T CB -0.266 68.615 68.868 0.021 0.000 0.892 80 T HN 0.676 nan 8.240 nan 0.000 0.533 81 K N 1.051 121.456 120.400 0.007 0.000 2.444 81 K HA 0.220 4.521 4.320 -0.031 0.000 0.193 81 K C 1.332 177.937 176.600 0.009 0.000 1.024 81 K CA -0.065 56.224 56.287 0.004 0.000 1.077 81 K CB 0.107 32.602 32.500 -0.008 0.000 0.833 81 K HN 0.491 nan 8.250 nan 0.000 0.517 82 G N 0.031 108.842 108.800 0.019 0.000 2.569 82 G HA2 0.067 4.008 3.960 -0.031 0.000 0.249 82 G HA3 0.067 4.008 3.960 -0.031 0.000 0.249 82 G C 0.714 175.634 174.900 0.033 0.000 1.216 82 G CA -0.753 44.364 45.100 0.030 0.000 0.845 82 G HN 0.133 nan 8.290 nan 0.000 0.568 83 C N 0.662 119.982 119.300 0.033 0.000 2.587 83 C HA 0.240 4.681 4.460 -0.031 0.000 0.287 83 C C -1.295 173.717 174.990 0.036 0.000 1.374 83 C CA 0.447 59.482 59.018 0.029 0.000 1.770 83 C CB -0.462 27.289 27.740 0.019 0.000 2.137 83 C HN 0.569 nan 8.230 nan 0.000 0.550 84 P HA 0.342 nan 4.420 nan 0.000 0.275 84 P C -0.767 176.567 177.300 0.056 0.000 1.228 84 P CA 0.675 63.795 63.100 0.034 0.000 0.786 84 P CB 0.673 32.390 31.700 0.028 0.000 0.927 85 A N 2.325 125.175 122.820 0.050 0.000 2.304 85 A HA 0.208 4.509 4.320 -0.031 0.000 0.271 85 A C 1.716 179.351 177.584 0.086 0.000 1.091 85 A CA -0.319 51.783 52.037 0.108 0.000 0.812 85 A CB -0.273 18.779 19.000 0.088 0.000 1.056 85 A HN 0.820 nan 8.150 nan 0.000 0.489 86 H N 0.636 119.748 119.070 0.070 0.000 2.422 86 H HA -0.127 4.413 4.556 -0.027 0.000 0.298 86 H C 1.425 176.833 175.328 0.132 0.000 1.098 86 H CA 2.075 58.200 56.048 0.128 0.000 1.315 86 H CB -0.759 29.105 29.762 0.170 0.000 1.382 86 H HN 0.569 nan 8.280 nan 0.000 0.523 87 S N -0.148 115.141 115.700 -0.686 0.000 2.593 87 S HA 0.041 4.492 4.470 -0.031 0.000 0.217 87 S C 1.540 176.016 174.600 -0.207 0.000 0.966 87 S CA -0.096 57.859 58.200 -0.407 0.000 0.914 87 S CB 0.111 63.060 63.200 -0.417 0.000 0.776 87 S HN 0.493 nan 8.310 nan 0.000 0.523 88 Q N 1.166 120.862 119.800 -0.173 0.000 2.360 88 Q HA 0.219 4.540 4.340 -0.031 0.000 0.202 88 Q C 0.496 176.402 176.000 -0.157 0.000 0.915 88 Q CA 0.052 55.782 55.803 -0.121 0.000 0.943 88 Q CB 0.581 29.278 28.738 -0.067 0.000 1.064 88 Q HN 0.703 nan 8.270 nan 0.000 0.511 89 V N -1.997 117.750 119.914 -0.279 0.000 2.834 89 V HA 0.418 4.519 4.120 -0.031 0.000 0.313 89 V C -0.520 175.257 176.094 -0.528 0.000 1.060 89 V CA -1.090 60.973 62.300 -0.394 0.000 0.989 89 V CB 1.714 33.204 31.823 -0.554 0.000 1.041 89 V HN -0.042 nan 8.190 nan 0.000 0.459 90 K N 3.106 123.269 120.400 -0.394 0.000 2.347 90 K HA 0.479 4.780 4.320 -0.031 0.000 0.262 90 K C -1.072 175.363 176.600 -0.275 0.000 1.052 90 K CA -0.119 56.009 56.287 -0.265 0.000 0.946 90 K CB 0.849 33.289 32.500 -0.099 0.000 1.220 90 K HN 0.612 nan 8.250 nan 0.000 0.450 91 F N 2.123 122.047 119.950 -0.044 0.000 2.496 91 F HA 0.099 4.608 4.527 -0.029 0.000 0.344 91 F C 0.741 176.565 175.800 0.039 0.000 1.155 91 F CA 0.268 58.253 58.000 -0.025 0.000 1.302 91 F CB 0.549 39.521 39.000 -0.047 0.000 1.159 91 F HN 0.226 nan 8.300 nan 0.000 0.595 92 K N 1.786 122.355 120.400 0.281 0.000 2.508 92 K HA 0.483 4.784 4.320 -0.031 0.000 0.260 92 K C -1.276 175.421 176.600 0.162 0.000 0.949 92 K CA -0.985 55.409 56.287 0.178 0.000 0.834 92 K CB 1.980 34.566 32.500 0.143 0.000 1.365 92 K HN 0.374 nan 8.250 nan 0.000 0.437 93 L N 1.338 122.621 121.223 0.099 0.000 2.543 93 L HA 0.033 4.354 4.340 -0.031 0.000 0.285 93 L C 1.347 178.276 176.870 0.099 0.000 1.236 93 L CA 1.506 56.384 54.840 0.063 0.000 0.871 93 L CB -0.017 42.066 42.059 0.038 0.000 1.121 93 L HN 1.096 nan 8.230 nan 0.000 0.501 94 G N 0.951 109.809 108.800 0.098 0.000 2.213 94 G HA2 -0.211 3.730 3.960 -0.031 0.000 0.236 94 G HA3 -0.211 3.730 3.960 -0.031 0.000 0.236 94 G C 0.006 175.078 174.900 0.286 0.000 0.991 94 G CA -0.244 44.959 45.100 0.171 0.000 0.629 94 G HN 0.606 nan 8.290 nan 0.000 0.517 95 D N 0.058 120.622 120.400 0.274 0.000 2.345 95 D HA 0.551 5.173 4.640 -0.031 0.000 0.247 95 D C -0.302 176.229 176.300 0.385 0.000 1.108 95 D CA 0.357 54.611 54.000 0.424 0.000 0.894 95 D CB 0.586 41.702 40.800 0.527 0.000 1.203 95 D HN 0.171 nan 8.370 nan 0.000 0.430 96 Y N 0.949 121.419 120.300 0.284 0.000 2.364 96 Y HA 0.330 4.861 4.550 -0.031 0.000 0.340 96 Y C -0.374 175.715 175.900 0.315 0.000 0.975 96 Y CA -0.963 57.289 58.100 0.254 0.000 1.089 96 Y CB 1.188 39.791 38.460 0.238 0.000 1.192 96 Y HN 0.068 nan 8.280 nan 0.000 0.454 97 L N 4.982 126.414 121.223 0.347 0.000 2.294 97 L HA 0.478 4.799 4.340 -0.031 0.000 0.283 97 L C -0.300 176.663 176.870 0.156 0.000 1.015 97 L CA -0.773 54.210 54.840 0.238 0.000 0.831 97 L CB 1.127 43.293 42.059 0.178 0.000 1.217 97 L HN 0.667 nan 8.230 nan 0.000 0.420 98 M N 3.436 123.031 119.600 -0.007 0.000 2.336 98 M HA 0.653 5.114 4.480 -0.031 0.000 0.342 98 M C -1.511 174.607 176.300 -0.304 0.000 1.128 98 M CA -0.164 55.133 55.300 -0.004 0.000 1.016 98 M CB 1.312 33.946 32.600 0.056 0.000 1.665 98 M HN 0.297 nan 8.290 nan 0.000 0.445 99 F N 1.606 121.603 119.950 0.078 0.000 2.561 99 F HA 0.779 5.294 4.527 -0.019 0.000 0.321 99 F C 0.670 176.515 175.800 0.075 0.000 1.065 99 F CA -0.685 57.354 58.000 0.064 0.000 0.934 99 F CB 1.785 40.820 39.000 0.058 0.000 1.215 99 F HN 0.624 nan 8.300 nan 0.000 0.471 100 G N 0.553 109.479 108.800 0.209 0.000 2.531 100 G HA2 0.645 4.586 3.960 -0.031 0.000 0.313 100 G HA3 0.645 4.586 3.960 -0.031 0.000 0.313 100 G C -2.902 172.116 174.900 0.196 0.000 1.238 100 G CA -1.829 43.376 45.100 0.175 0.000 0.994 100 G HN 0.309 nan 8.290 nan 0.000 0.493 101 P HA 0.117 nan 4.420 nan 0.000 0.269 101 P C 0.682 178.049 177.300 0.111 0.000 1.215 101 P CA -0.283 62.903 63.100 0.143 0.000 0.780 101 P CB 0.832 32.610 31.700 0.131 0.000 0.898 102 E N 0.774 121.033 120.200 0.098 0.000 2.204 102 E HA -0.141 4.190 4.350 -0.031 0.000 0.195 102 E C 1.103 177.741 176.600 0.063 0.000 0.990 102 E CA 1.882 58.329 56.400 0.078 0.000 0.821 102 E CB -1.468 28.274 29.700 0.071 0.000 0.750 102 E HN 0.592 nan 8.360 nan 0.000 0.477 103 T N -1.528 113.063 114.554 0.062 0.000 3.069 103 T HA 0.232 4.563 4.350 -0.031 0.000 0.252 103 T C 1.563 176.289 174.700 0.044 0.000 1.053 103 T CA 0.123 62.252 62.100 0.049 0.000 0.964 103 T CB 0.025 68.921 68.868 0.046 0.000 1.005 103 T HN 0.376 nan 8.240 nan 0.000 0.532 104 R N -0.382 120.149 120.500 0.051 0.000 2.540 104 R HA 0.479 4.800 4.340 -0.031 0.000 0.273 104 R C 0.956 177.275 176.300 0.032 0.000 0.937 104 R CA -0.165 55.958 56.100 0.039 0.000 1.127 104 R CB -0.404 29.919 30.300 0.040 0.000 1.745 104 R HN 0.380 nan 8.270 nan 0.000 0.485 105 G N 2.403 111.232 108.800 0.048 0.000 2.860 105 G HA2 -0.225 3.716 3.960 -0.031 0.000 0.553 105 G HA3 -0.225 3.716 3.960 -0.031 0.000 0.553 105 G C -0.250 174.637 174.900 -0.022 0.000 1.439 105 G CA -0.252 44.864 45.100 0.027 0.000 0.879 105 G HN 0.210 nan 8.290 nan 0.000 0.545 106 I N 2.062 122.578 120.570 -0.090 0.000 2.683 106 I HA 0.127 4.278 4.170 -0.031 0.000 0.286 106 I C -1.433 174.527 176.117 -0.262 0.000 1.175 106 I CA -1.054 60.090 61.300 -0.260 0.000 1.429 106 I CB 0.455 38.278 38.000 -0.294 0.000 1.371 106 I HN 0.251 nan 8.210 nan 0.000 0.569 107 P HA -0.030 nan 4.420 nan 0.000 0.264 107 P C 0.688 177.867 177.300 -0.201 0.000 1.183 107 P CA -0.044 62.916 63.100 -0.232 0.000 0.763 107 P CB 0.409 31.956 31.700 -0.255 0.000 0.807 108 M N 1.916 121.443 119.600 -0.122 0.000 2.267 108 M HA -0.140 4.321 4.480 -0.031 0.000 0.263 108 M C 1.820 178.059 176.300 -0.102 0.000 1.063 108 M CA 1.920 57.161 55.300 -0.098 0.000 1.090 108 M CB -1.727 30.837 32.600 -0.061 0.000 1.392 108 M HN 0.425 nan 8.290 nan 0.000 0.422 109 S N -0.020 115.617 115.700 -0.106 0.000 2.399 109 S HA -0.089 4.362 4.470 -0.031 0.000 0.231 109 S C 1.930 176.460 174.600 -0.117 0.000 1.022 109 S CA 1.014 59.162 58.200 -0.087 0.000 0.983 109 S CB -0.681 62.481 63.200 -0.064 0.000 0.803 109 S HN 0.505 nan 8.310 nan 0.000 0.480 110 I N 1.149 121.592 120.570 -0.212 0.000 2.339 110 I HA -0.012 4.139 4.170 -0.031 0.000 0.245 110 I C 2.345 178.356 176.117 -0.177 0.000 1.096 110 I CA 0.722 61.861 61.300 -0.268 0.000 1.408 110 I CB -0.358 37.286 38.000 -0.594 0.000 1.092 110 I HN 0.224 nan 8.210 nan 0.000 0.423 111 L N 0.609 121.725 121.223 -0.177 0.000 2.079 111 L HA -0.252 4.069 4.340 -0.031 0.000 0.210 111 L C 2.005 178.830 176.870 -0.075 0.000 1.081 111 L CA 1.742 56.512 54.840 -0.117 0.000 0.752 111 L CB -0.920 41.075 42.059 -0.107 0.000 0.896 111 L HN 0.357 nan 8.230 nan 0.000 0.433 112 N N -0.026 118.633 118.700 -0.069 0.000 2.348 112 N HA -0.204 4.517 4.740 -0.031 0.000 0.185 112 N C 1.176 176.665 175.510 -0.036 0.000 1.019 112 N CA 1.111 54.134 53.050 -0.046 0.000 0.880 112 N CB 0.094 38.556 38.487 -0.041 0.000 0.965 112 N HN 0.560 nan 8.380 nan 0.000 0.437 113 E N -0.159 120.020 120.200 -0.035 0.000 2.465 113 E HA 0.117 4.448 4.350 -0.031 0.000 0.195 113 E C -0.115 176.472 176.600 -0.022 0.000 1.028 113 E CA -0.081 56.308 56.400 -0.019 0.000 0.899 113 E CB 0.293 29.994 29.700 0.001 0.000 1.032 113 E HN 0.267 nan 8.360 nan 0.000 0.468 114 M N 2.399 121.978 119.600 -0.035 0.000 2.472 114 M HA 0.411 4.872 4.480 -0.031 0.000 0.331 114 M C -2.386 173.883 176.300 -0.050 0.000 1.170 114 M CA -2.496 52.777 55.300 -0.045 0.000 1.009 114 M CB 1.525 34.094 32.600 -0.051 0.000 1.672 114 M HN -0.148 nan 8.290 nan 0.000 0.453 115 P HA 0.075 nan 4.420 nan 0.000 0.271 115 P C 0.240 177.512 177.300 -0.047 0.000 1.218 115 P CA -0.234 62.832 63.100 -0.057 0.000 0.780 115 P CB 0.646 32.302 31.700 -0.073 0.000 0.901 116 M N 1.521 121.103 119.600 -0.030 0.000 2.144 116 M HA -0.155 4.306 4.480 -0.031 0.000 0.260 116 M C 1.543 177.842 176.300 -0.002 0.000 1.067 116 M CA 1.964 57.255 55.300 -0.014 0.000 1.095 116 M CB -1.339 31.256 32.600 -0.010 0.000 1.365 116 M HN 0.492 nan 8.290 nan 0.000 0.406 117 E N -0.461 119.733 120.200 -0.009 0.000 2.409 117 E HA -0.158 4.174 4.350 -0.031 0.000 0.198 117 E C 1.367 177.996 176.600 0.048 0.000 1.024 117 E CA 0.525 56.934 56.400 0.016 0.000 0.861 117 E CB -0.011 29.690 29.700 0.002 0.000 0.788 117 E HN 0.607 nan 8.360 nan 0.000 0.521 118 Q N -0.043 119.740 119.800 -0.029 0.000 2.219 118 Q HA 0.132 4.453 4.340 -0.031 0.000 0.209 118 Q C -0.418 175.630 176.000 0.080 0.000 0.854 118 Q CA 0.040 55.783 55.803 -0.100 0.000 0.960 118 Q CB 0.709 29.190 28.738 -0.429 0.000 1.116 118 Q HN -0.072 nan 8.270 nan 0.000 0.500 119 K N 1.928 122.375 120.400 0.078 0.000 2.389 119 K HA 0.374 4.675 4.320 -0.031 0.000 0.261 119 K C -0.683 175.976 176.600 0.098 0.000 1.014 119 K CA -0.271 56.056 56.287 0.067 0.000 0.920 119 K CB 1.035 33.542 32.500 0.013 0.000 1.149 119 K HN 0.137 nan 8.250 nan 0.000 0.444 120 I N 0.012 120.661 120.570 0.131 0.000 2.603 120 I HA 0.588 4.740 4.170 -0.031 0.000 0.300 120 I C -0.406 175.768 176.117 0.096 0.000 1.017 120 I CA -1.314 60.063 61.300 0.128 0.000 1.098 120 I CB 1.745 39.852 38.000 0.179 0.000 1.279 120 I HN 0.451 nan 8.210 nan 0.000 0.437 121 R N 4.645 125.207 120.500 0.104 0.000 2.778 121 R HA 0.761 5.083 4.340 -0.031 0.000 0.277 121 R C -1.463 174.916 176.300 0.132 0.000 0.977 121 R CA -0.846 55.306 56.100 0.088 0.000 0.950 121 R CB 1.956 32.296 30.300 0.067 0.000 1.165 121 R HN 0.671 nan 8.270 nan 0.000 0.474 122 I N 2.732 123.342 120.570 0.066 0.000 2.342 122 I HA 0.276 4.428 4.170 -0.031 0.000 0.291 122 I C -1.935 174.219 176.117 0.063 0.000 1.010 122 I CA -2.541 58.768 61.300 0.015 0.000 1.308 122 I CB 1.623 39.534 38.000 -0.148 0.000 1.400 122 I HN 0.427 nan 8.210 nan 0.000 0.488 123 P HA 0.174 nan 4.420 nan 0.000 0.266 123 P C -0.807 176.524 177.300 0.053 0.000 1.195 123 P CA 0.288 63.438 63.100 0.083 0.000 0.768 123 P CB 0.511 32.273 31.700 0.102 0.000 0.838 124 M N 0.395 120.020 119.600 0.041 0.000 2.575 124 M HA 0.309 4.771 4.480 -0.031 0.000 0.284 124 M C 0.234 176.550 176.300 0.026 0.000 1.253 124 M CA -0.766 54.552 55.300 0.030 0.000 0.861 124 M CB 2.429 35.044 32.600 0.024 0.000 1.733 124 M HN 0.261 nan 8.290 nan 0.000 0.462 125 T N -0.438 114.129 114.554 0.022 0.000 2.754 125 T HA 0.646 4.977 4.350 -0.031 0.000 0.286 125 T C 0.456 175.166 174.700 0.016 0.000 0.997 125 T CA -0.815 61.296 62.100 0.019 0.000 0.982 125 T CB 0.690 69.568 68.868 0.016 0.000 1.027 125 T HN 0.757 nan 8.240 nan 0.000 0.529 126 A N 1.624 124.452 122.820 0.014 0.000 2.565 126 A HA 0.280 4.581 4.320 -0.031 0.000 0.237 126 A C 1.111 178.701 177.584 0.011 0.000 1.053 126 A CA -0.090 51.954 52.037 0.012 0.000 0.755 126 A CB -0.952 18.054 19.000 0.011 0.000 0.980 126 A HN 0.971 nan 8.150 nan 0.000 0.506 127 N N -0.042 118.664 118.700 0.011 0.000 2.800 127 N HA -0.142 4.579 4.740 -0.031 0.000 0.250 127 N C -0.244 175.272 175.510 0.011 0.000 1.078 127 N CA 1.368 54.424 53.050 0.010 0.000 0.804 127 N CB -1.567 36.925 38.487 0.009 0.000 1.135 127 N HN 0.623 nan 8.380 nan 0.000 0.565 128 S N -0.294 115.414 115.700 0.013 0.000 2.586 128 S HA 0.355 4.806 4.470 -0.031 0.000 0.274 128 S C 1.610 176.219 174.600 0.014 0.000 1.281 128 S CA -0.507 57.701 58.200 0.013 0.000 1.035 128 S CB 2.151 65.360 63.200 0.015 0.000 0.962 128 S HN 0.500 nan 8.310 nan 0.000 0.512 129 R N 0.768 121.277 120.500 0.015 0.000 2.191 129 R HA 0.470 4.791 4.340 -0.031 0.000 0.196 129 R C 0.173 176.485 176.300 0.019 0.000 0.991 129 R CA 0.036 56.145 56.100 0.016 0.000 1.075 129 R CB 0.211 30.520 30.300 0.015 0.000 1.040 129 R HN 0.419 nan 8.270 nan 0.000 0.526 130 S N -0.702 115.010 115.700 0.020 0.000 2.688 130 S HA 0.340 4.792 4.470 -0.031 0.000 0.266 130 S C -1.512 173.102 174.600 0.022 0.000 1.061 130 S CA -0.799 57.416 58.200 0.025 0.000 0.844 130 S CB 1.077 64.296 63.200 0.031 0.000 1.103 130 S HN 0.355 nan 8.310 nan 0.000 0.471 131 M N 1.251 120.867 119.600 0.026 0.000 2.724 131 M HA 0.590 5.052 4.480 -0.031 0.000 0.310 131 M C -0.045 176.266 176.300 0.020 0.000 1.217 131 M CA -0.765 54.546 55.300 0.017 0.000 0.894 131 M CB 0.969 33.575 32.600 0.009 0.000 1.719 131 M HN 0.681 nan 8.290 nan 0.000 0.479 132 N N 1.238 119.943 118.700 0.008 0.000 2.293 132 N HA -0.081 4.640 4.740 -0.031 0.000 0.253 132 N C 0.416 175.926 175.510 -0.000 0.000 1.248 132 N CA -0.040 53.012 53.050 0.004 0.000 0.845 132 N CB 0.937 39.419 38.487 -0.008 0.000 1.073 132 N HN 0.830 nan 8.380 nan 0.000 0.464 133 L N 4.738 125.964 121.223 0.005 0.000 2.012 133 L HA -0.229 4.092 4.340 -0.031 0.000 0.210 133 L C 2.645 179.462 176.870 -0.088 0.000 1.073 133 L CA 2.516 57.351 54.840 -0.010 0.000 0.748 133 L CB -1.122 40.944 42.059 0.012 0.000 0.891 133 L HN 0.837 nan 8.230 nan 0.000 0.431 134 S N -0.832 114.819 115.700 -0.082 0.000 2.382 134 S HA -0.175 4.277 4.470 -0.031 0.000 0.228 134 S C 1.873 176.406 174.600 -0.111 0.000 1.027 134 S CA 1.198 59.327 58.200 -0.118 0.000 0.991 134 S CB -0.911 62.236 63.200 -0.087 0.000 0.823 134 S HN 0.577 nan 8.310 nan 0.000 0.469 135 N N 2.125 120.784 118.700 -0.070 0.000 2.166 135 N HA 0.007 4.728 4.740 -0.031 0.000 0.186 135 N C 1.931 177.408 175.510 -0.056 0.000 1.019 135 N CA 1.500 54.518 53.050 -0.054 0.000 0.856 135 N CB -0.882 37.585 38.487 -0.034 0.000 0.993 135 N HN 0.507 nan 8.380 nan 0.000 0.426 136 S N 0.213 115.885 115.700 -0.046 0.000 2.368 136 S HA -0.053 4.398 4.470 -0.031 0.000 0.225 136 S C 2.208 176.790 174.600 -0.030 0.000 1.030 136 S CA 0.756 58.962 58.200 0.010 0.000 0.999 136 S CB -0.229 63.043 63.200 0.120 0.000 0.844 136 S HN 0.100 nan 8.310 nan 0.000 0.459 137 V N 1.915 121.644 119.914 -0.308 0.000 2.358 137 V HA -0.142 3.960 4.120 -0.031 0.000 0.246 137 V C 2.652 178.599 176.094 -0.244 0.000 1.047 137 V CA 1.547 63.490 62.300 -0.596 0.000 1.035 137 V CB -1.234 30.111 31.823 -0.797 0.000 0.658 137 V HN 0.528 nan 8.190 nan 0.000 0.452 138 A N -0.081 122.654 122.820 -0.141 0.000 1.883 138 A HA -0.178 4.123 4.320 -0.031 0.000 0.217 138 A C 2.409 180.044 177.584 0.086 0.000 1.186 138 A CA 2.190 54.223 52.037 -0.006 0.000 0.624 138 A CB -0.769 18.236 19.000 0.010 0.000 0.822 138 A HN 0.321 nan 8.150 nan 0.000 0.444 139 V N -0.239 119.696 119.914 0.035 0.000 2.343 139 V HA -0.229 3.873 4.120 -0.031 0.000 0.247 139 V C 2.763 178.918 176.094 0.102 0.000 1.051 139 V CA 2.495 64.832 62.300 0.061 0.000 1.036 139 V CB -1.140 30.658 31.823 -0.042 0.000 0.654 139 V HN 0.642 nan 8.190 nan 0.000 0.451 140 T N -0.290 114.307 114.554 0.071 0.000 2.737 140 T HA -0.143 4.188 4.350 -0.031 0.000 0.265 140 T C 1.969 176.645 174.700 -0.039 0.000 1.038 140 T CA 1.584 63.754 62.100 0.117 0.000 1.144 140 T CB -0.234 68.805 68.868 0.284 0.000 0.866 140 T HN 0.257 nan 8.240 nan 0.000 0.434 141 V N 0.321 120.131 119.914 -0.174 0.000 2.287 141 V HA -0.201 3.900 4.120 -0.031 0.000 0.248 141 V C 2.137 177.964 176.094 -0.446 0.000 1.053 141 V CA 1.688 63.636 62.300 -0.587 0.000 1.027 141 V CB -0.734 30.575 31.823 -0.858 0.000 0.646 141 V HN 0.499 nan 8.190 nan 0.000 0.447 142 Y N 0.219 120.466 120.300 -0.088 0.000 2.352 142 Y HA -0.165 4.364 4.550 -0.035 0.000 0.292 142 Y C 2.512 178.519 175.900 0.179 0.000 1.136 142 Y CA 1.686 59.877 58.100 0.150 0.000 1.227 142 Y CB -0.146 38.417 38.460 0.172 0.000 0.991 142 Y HN 0.342 nan 8.280 nan 0.000 0.545 143 E N 0.349 120.694 120.200 0.243 0.000 2.046 143 E HA -0.135 4.197 4.350 -0.031 0.000 0.190 143 E C 2.240 178.919 176.600 0.132 0.000 0.982 143 E CA 1.359 57.888 56.400 0.216 0.000 0.800 143 E CB -0.452 29.437 29.700 0.315 0.000 0.756 143 E HN 0.256 nan 8.360 nan 0.000 0.449 144 A N 0.180 122.985 122.820 -0.025 0.000 1.877 144 A HA -0.165 4.136 4.320 -0.031 0.000 0.216 144 A C 2.145 179.836 177.584 0.179 0.000 1.186 144 A CA 1.556 53.535 52.037 -0.097 0.000 0.620 144 A CB -1.355 17.362 19.000 -0.472 0.000 0.822 144 A HN 0.584 nan 8.150 nan 0.000 0.443 145 W N 0.872 122.172 121.300 0.001 0.000 2.363 145 W HA -0.117 4.524 4.660 -0.032 0.000 0.296 145 W C 2.469 178.761 176.519 -0.378 0.000 1.212 145 W CA 1.372 58.725 57.345 0.013 0.000 1.260 145 W CB -0.476 29.023 29.460 0.064 0.000 1.131 145 W HN 0.416 nan 8.180 nan 0.000 0.530 146 R N 0.249 120.532 120.500 -0.362 0.000 2.083 146 R HA -0.220 4.101 4.340 -0.031 0.000 0.237 146 R C 2.172 178.221 176.300 -0.418 0.000 1.137 146 R CA 2.175 57.771 56.100 -0.841 0.000 0.951 146 R CB -0.658 29.504 30.300 -0.231 0.000 0.851 146 R HN 0.258 nan 8.270 nan 0.000 0.434 147 Q N 0.075 119.805 119.800 -0.115 0.000 2.170 147 Q HA -0.119 4.202 4.340 -0.031 0.000 0.203 147 Q C 1.780 177.764 176.000 -0.026 0.000 0.976 147 Q CA 1.213 57.004 55.803 -0.020 0.000 0.858 147 Q CB 0.032 28.841 28.738 0.119 0.000 0.907 147 Q HN 0.407 nan 8.270 nan 0.000 0.433 148 L N -0.534 120.683 121.223 -0.010 0.000 2.629 148 L HA 0.190 4.511 4.340 -0.031 0.000 0.230 148 L C 0.930 177.774 176.870 -0.044 0.000 1.151 148 L CA 0.195 55.053 54.840 0.030 0.000 0.924 148 L CB -0.015 42.125 42.059 0.134 0.000 1.137 148 L HN 0.349 nan 8.230 nan 0.000 0.457 149 G N -0.967 107.712 108.800 -0.201 0.000 2.143 149 G HA2 -0.365 3.577 3.960 -0.031 0.000 0.248 149 G HA3 -0.365 3.577 3.960 -0.031 0.000 0.248 149 G C 0.294 175.073 174.900 -0.201 0.000 0.991 149 G CA 0.078 45.060 45.100 -0.196 0.000 0.689 149 G HN 0.476 nan 8.290 nan 0.000 0.522 150 Y N -1.818 118.209 120.300 -0.457 0.000 3.589 150 Y HA -0.242 4.288 4.550 -0.033 0.000 0.218 150 Y C 1.252 176.887 175.900 -0.442 0.000 1.234 150 Y CA 0.614 58.030 58.100 -1.140 0.000 1.576 150 Y CB -1.182 36.706 38.460 -0.952 0.000 1.487 150 Y HN 0.350 nan 8.280 nan 0.000 0.616 151 K N 0.933 121.420 120.400 0.145 0.000 2.484 151 K HA 0.241 4.542 4.320 -0.031 0.000 0.280 151 K C 1.286 178.144 176.600 0.429 0.000 1.013 151 K CA 0.937 57.370 56.287 0.244 0.000 1.029 151 K CB 0.701 33.327 32.500 0.209 0.000 0.902 151 K HN 0.669 nan 8.250 nan 0.000 0.481 152 G N 0.847 109.814 108.800 0.279 0.000 2.213 152 G HA2 -0.278 3.663 3.960 -0.031 0.000 0.236 152 G HA3 -0.278 3.663 3.960 -0.031 0.000 0.236 152 G C 0.335 175.433 174.900 0.330 0.000 0.991 152 G CA 0.079 45.360 45.100 0.303 0.000 0.629 152 G HN 0.873 nan 8.290 nan 0.000 0.517 153 A N -0.115 122.881 122.820 0.293 0.000 2.407 153 A HA 0.777 5.078 4.320 -0.031 0.000 0.248 153 A C 0.604 178.239 177.584 0.085 0.000 1.082 153 A CA 0.593 52.736 52.037 0.176 0.000 0.785 153 A CB 0.898 19.817 19.000 -0.136 0.000 1.020 153 A HN 2.004 nan 8.150 nan 0.000 0.489 154 V N 0.555 120.515 119.914 0.077 0.000 2.925 154 V HA 0.533 4.634 4.120 -0.031 0.000 0.311 154 V C -0.556 175.548 176.094 0.017 0.000 1.104 154 V CA -1.372 60.952 62.300 0.041 0.000 0.954 154 V CB 1.935 33.789 31.823 0.052 0.000 1.022 154 V HN 0.824 nan 8.190 nan 0.000 0.427 155 N N 2.501 121.201 118.700 0.000 0.000 2.525 155 N HA 0.431 5.153 4.740 -0.031 0.000 0.271 155 N C -0.428 175.082 175.510 0.000 0.000 1.194 155 N CA -0.199 52.844 53.050 -0.010 0.000 0.964 155 N CB 1.470 39.948 38.487 -0.015 0.000 1.126 155 N HN 0.560 nan 8.380 nan 0.000 0.452 156 L N 0.000 121.221 121.223 -0.004 0.000 2.949 156 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 156 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 156 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502