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 3acb_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMFTPGNGPV QISAEAIKKR VEELGGEIAR DYQGKTPHLI CVLNGAFIFM DATA SEQUENCE ADLVRAIPLP LTMDFIAISX XXXXXXXXXX XELLKDLRLP IHGRDVIVVE DATA SEQUENCE DIVDTGLTLS YLLDYLEARK PASVRVAALL SKPSRRQVEV PIHYLGFEIE DATA SEQUENCE DAYVYGYGLD RAQFDRNLPF ITSIRPEE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.812 174.900 -0.147 0.000 0.946 3 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 4 M N 0.972 120.423 119.600 -0.250 0.000 2.477 4 M HA 0.205 4.684 4.480 -0.002 0.000 0.457 4 M C -0.394 175.868 176.300 -0.062 0.000 1.097 4 M CA -0.210 54.996 55.300 -0.157 0.000 1.005 4 M CB 0.085 32.574 32.600 -0.186 0.000 2.114 4 M HN 0.431 nan 8.290 nan 0.000 0.710 5 F N 2.216 122.243 119.950 0.127 0.000 2.557 5 F HA 0.287 4.814 4.527 -0.001 0.000 0.384 5 F C 0.880 176.862 175.800 0.304 0.000 1.057 5 F CA 0.720 58.839 58.000 0.198 0.000 1.169 5 F CB 0.020 39.147 39.000 0.211 0.000 1.070 5 F HN -0.138 nan 8.300 nan 0.000 0.554 6 T N 5.601 120.454 114.554 0.497 0.000 2.812 6 T HA 0.395 4.744 4.350 -0.002 0.000 0.282 6 T C -2.382 172.567 174.700 0.415 0.000 0.990 6 T CA -1.328 60.986 62.100 0.356 0.000 0.960 6 T CB 1.847 70.836 68.868 0.200 0.000 0.948 6 T HN 0.246 nan 8.240 nan 0.000 0.438 7 P HA 0.352 nan 4.420 nan 0.000 0.274 7 P C 0.375 177.758 177.300 0.139 0.000 1.237 7 P CA -0.287 62.894 63.100 0.136 0.000 0.793 7 P CB 0.704 32.261 31.700 -0.238 0.000 0.977 8 G N 1.265 110.157 108.800 0.154 0.000 2.588 8 G HA2 0.051 4.010 3.960 -0.002 0.000 0.278 8 G HA3 0.051 4.010 3.960 -0.002 0.000 0.278 8 G C 0.645 175.592 174.900 0.079 0.000 1.307 8 G CA -0.556 44.655 45.100 0.185 0.000 1.016 8 G HN 0.514 nan 8.290 nan 0.000 0.503 9 N N -0.078 118.667 118.700 0.075 0.000 2.322 9 N HA 0.065 4.804 4.740 -0.002 0.000 0.194 9 N C 1.199 176.726 175.510 0.029 0.000 1.126 9 N CA 0.207 53.278 53.050 0.034 0.000 0.845 9 N CB 0.579 39.082 38.487 0.027 0.000 0.976 9 N HN 0.509 nan 8.380 nan 0.000 0.475 10 G N 1.993 110.824 108.800 0.051 0.000 2.684 10 G HA2 0.098 4.057 3.960 -0.002 0.000 0.255 10 G HA3 0.098 4.057 3.960 -0.002 0.000 0.255 10 G C -1.132 173.775 174.900 0.011 0.000 1.219 10 G CA -0.683 44.446 45.100 0.047 0.000 0.901 10 G HN 0.013 nan 8.290 nan 0.000 0.548 11 P HA 0.015 nan 4.420 nan 0.000 0.231 11 P C 0.251 177.533 177.300 -0.031 0.000 1.168 11 P CA 0.343 63.437 63.100 -0.009 0.000 0.779 11 P CB 0.330 32.031 31.700 0.002 0.000 0.844 12 V N 2.356 122.251 119.914 -0.033 0.000 2.394 12 V HA 0.296 4.415 4.120 -0.002 0.000 0.282 12 V C -0.001 176.029 176.094 -0.107 0.000 1.031 12 V CA -0.096 62.163 62.300 -0.069 0.000 0.881 12 V CB 1.308 33.097 31.823 -0.056 0.000 0.982 12 V HN 0.039 nan 8.190 nan 0.000 0.451 13 Q N 5.615 125.327 119.800 -0.146 0.000 2.275 13 Q HA 0.573 4.912 4.340 -0.002 0.000 0.258 13 Q C -1.293 174.566 176.000 -0.235 0.000 0.960 13 Q CA -0.197 55.497 55.803 -0.182 0.000 0.801 13 Q CB 2.967 31.599 28.738 -0.177 0.000 1.302 13 Q HN 0.712 nan 8.270 nan 0.000 0.433 14 I N 1.575 121.988 120.570 -0.262 0.000 2.468 14 I HA 0.243 4.412 4.170 -0.002 0.000 0.285 14 I C 0.604 176.577 176.117 -0.240 0.000 1.039 14 I CA -0.792 60.292 61.300 -0.360 0.000 1.074 14 I CB 1.961 39.584 38.000 -0.628 0.000 1.228 14 I HN 0.522 nan 8.210 nan 0.000 0.436 15 S N 4.311 119.889 115.700 -0.203 0.000 2.584 15 S HA 0.319 4.788 4.470 -0.002 0.000 0.270 15 S C 1.349 175.909 174.600 -0.067 0.000 1.346 15 S CA 0.054 58.187 58.200 -0.112 0.000 1.018 15 S CB 1.616 64.753 63.200 -0.104 0.000 0.899 15 S HN 0.743 nan 8.310 nan 0.000 0.542 16 A N 1.107 123.940 122.820 0.021 0.000 1.972 16 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 16 A C 2.207 179.787 177.584 -0.007 0.000 1.169 16 A CA 1.258 53.300 52.037 0.007 0.000 0.635 16 A CB -0.741 18.301 19.000 0.071 0.000 0.810 16 A HN 0.874 nan 8.150 nan 0.000 0.446 17 E N -0.115 120.086 120.200 0.001 0.000 2.072 17 E HA -0.082 4.266 4.350 -0.002 0.000 0.190 17 E C 2.390 179.000 176.600 0.016 0.000 0.982 17 E CA 1.155 57.562 56.400 0.011 0.000 0.803 17 E CB -0.539 29.166 29.700 0.008 0.000 0.755 17 E HN 0.569 nan 8.360 nan 0.000 0.453 18 A N 1.305 124.123 122.820 -0.003 0.000 1.902 18 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 18 A C 2.313 179.988 177.584 0.152 0.000 1.181 18 A CA 1.034 53.099 52.037 0.047 0.000 0.623 18 A CB -0.625 18.349 19.000 -0.042 0.000 0.818 18 A HN 0.149 nan 8.150 nan 0.000 0.443 19 I N -0.565 120.028 120.570 0.038 0.000 2.179 19 I HA -0.261 3.907 4.170 -0.002 0.000 0.242 19 I C 2.553 178.701 176.117 0.051 0.000 1.088 19 I CA 1.814 63.139 61.300 0.041 0.000 1.357 19 I CB -0.270 37.524 38.000 -0.344 0.000 1.051 19 I HN 0.382 nan 8.210 nan 0.000 0.409 20 K N 1.577 121.996 120.400 0.031 0.000 2.032 20 K HA -0.285 4.034 4.320 -0.002 0.000 0.209 20 K C 2.262 178.900 176.600 0.063 0.000 1.048 20 K CA 1.882 58.205 56.287 0.060 0.000 0.927 20 K CB -0.111 32.420 32.500 0.052 0.000 0.712 20 K HN 0.141 nan 8.250 nan 0.000 0.441 21 K N 0.333 120.769 120.400 0.060 0.000 2.026 21 K HA -0.212 4.106 4.320 -0.002 0.000 0.208 21 K C 2.315 178.940 176.600 0.040 0.000 1.048 21 K CA 1.434 57.751 56.287 0.049 0.000 0.929 21 K CB -0.125 32.406 32.500 0.051 0.000 0.713 21 K HN -0.048 nan 8.250 nan 0.000 0.439 22 R N 0.768 121.297 120.500 0.049 0.000 2.081 22 R HA -0.057 4.282 4.340 -0.002 0.000 0.235 22 R C 1.987 178.280 176.300 -0.012 0.000 1.131 22 R CA 1.451 57.523 56.100 -0.048 0.000 0.960 22 R CB -0.732 29.426 30.300 -0.237 0.000 0.856 22 R HN 0.117 nan 8.270 nan 0.000 0.436 23 V N 1.042 120.996 119.914 0.067 0.000 2.407 23 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 23 V C 1.921 178.054 176.094 0.066 0.000 1.055 23 V CA 2.145 64.527 62.300 0.138 0.000 1.049 23 V CB -0.454 31.498 31.823 0.215 0.000 0.662 23 V HN 0.425 nan 8.190 nan 0.000 0.455 24 E N -0.155 120.071 120.200 0.044 0.000 2.150 24 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 24 E C 2.176 178.780 176.600 0.007 0.000 0.985 24 E CA 1.180 57.592 56.400 0.020 0.000 0.814 24 E CB -0.091 29.622 29.700 0.022 0.000 0.752 24 E HN 0.706 nan 8.360 nan 0.000 0.466 25 E N 0.905 121.110 120.200 0.009 0.000 2.072 25 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 25 E C 2.239 178.844 176.600 0.008 0.000 0.985 25 E CA 0.686 57.089 56.400 0.006 0.000 0.801 25 E CB -0.054 29.645 29.700 -0.002 0.000 0.750 25 E HN 0.226 nan 8.360 nan 0.000 0.452 26 L N 0.578 121.809 121.223 0.014 0.000 2.046 26 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 26 L C 2.641 179.462 176.870 -0.082 0.000 1.077 26 L CA 1.270 56.118 54.840 0.015 0.000 0.747 26 L CB -0.838 41.270 42.059 0.082 0.000 0.896 26 L HN 0.260 nan 8.230 nan 0.000 0.432 27 G N -0.231 108.527 108.800 -0.070 0.000 2.440 27 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 27 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 27 G C 1.567 176.413 174.900 -0.091 0.000 1.154 27 G CA 0.806 45.840 45.100 -0.109 0.000 0.767 27 G HN 0.497 nan 8.290 nan 0.000 0.552 28 G N 0.644 109.416 108.800 -0.047 0.000 2.418 28 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.217 28 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.217 28 G C 1.621 176.510 174.900 -0.019 0.000 1.158 28 G CA 1.078 46.163 45.100 -0.025 0.000 0.771 28 G HN 0.535 nan 8.290 nan 0.000 0.545 29 E N 0.136 120.327 120.200 -0.014 0.000 2.077 29 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 29 E C 2.522 179.111 176.600 -0.018 0.000 0.989 29 E CA 0.699 57.119 56.400 0.033 0.000 0.800 29 E CB -0.170 29.613 29.700 0.138 0.000 0.746 29 E HN 0.478 nan 8.360 nan 0.000 0.452 30 I N 1.395 121.834 120.570 -0.217 0.000 2.179 30 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 30 I C 2.646 178.787 176.117 0.040 0.000 1.088 30 I CA 1.036 62.207 61.300 -0.215 0.000 1.357 30 I CB -0.377 37.355 38.000 -0.446 0.000 1.051 30 I HN 0.074 nan 8.210 nan 0.000 0.409 31 A N 0.718 123.522 122.820 -0.027 0.000 1.917 31 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 31 A C 2.456 180.070 177.584 0.049 0.000 1.182 31 A CA 2.026 54.069 52.037 0.011 0.000 0.633 31 A CB -0.710 18.280 19.000 -0.017 0.000 0.819 31 A HN 0.395 nan 8.150 nan 0.000 0.448 32 R N -0.421 120.102 120.500 0.038 0.000 2.061 32 R HA -0.157 4.182 4.340 -0.002 0.000 0.230 32 R C 1.372 177.692 176.300 0.033 0.000 1.140 32 R CA 1.862 57.983 56.100 0.034 0.000 0.940 32 R CB -0.463 29.856 30.300 0.032 0.000 0.839 32 R HN 0.412 nan 8.270 nan 0.000 0.429 33 D N -0.441 119.988 120.400 0.048 0.000 2.218 33 D HA -0.163 4.476 4.640 -0.002 0.000 0.204 33 D C 0.688 176.858 176.300 -0.215 0.000 0.976 33 D CA 1.254 55.220 54.000 -0.056 0.000 0.853 33 D CB -0.041 40.752 40.800 -0.012 0.000 0.939 33 D HN 0.397 nan 8.370 nan 0.000 0.481 34 Y N 0.790 121.084 120.300 -0.010 0.000 2.658 34 Y HA 0.120 4.672 4.550 0.003 0.000 0.276 34 Y C 0.543 176.430 175.900 -0.021 0.000 1.167 34 Y CA -0.631 57.458 58.100 -0.018 0.000 1.230 34 Y CB -0.193 38.245 38.460 -0.038 0.000 1.144 34 Y HN -0.064 nan 8.280 nan 0.000 0.529 35 Q N -0.074 119.767 119.800 0.069 0.000 2.315 35 Q HA 0.265 4.604 4.340 -0.002 0.000 0.289 35 Q C 1.178 177.197 176.000 0.031 0.000 1.044 35 Q CA 0.867 56.695 55.803 0.042 0.000 0.920 35 Q CB 0.671 29.419 28.738 0.017 0.000 1.214 35 Q HN 0.534 nan 8.270 nan 0.000 0.392 36 G N 2.072 110.890 108.800 0.030 0.000 2.179 36 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 36 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 36 G C -0.169 174.750 174.900 0.032 0.000 0.977 36 G CA 0.494 45.606 45.100 0.021 0.000 0.641 36 G HN 0.605 nan 8.290 nan 0.000 0.533 37 K N -0.583 119.855 120.400 0.064 0.000 2.346 37 K HA 0.705 5.024 4.320 -0.002 0.000 0.238 37 K C -0.834 175.809 176.600 0.072 0.000 1.039 37 K CA -0.555 55.782 56.287 0.084 0.000 0.861 37 K CB 1.641 34.235 32.500 0.156 0.000 1.278 37 K HN 0.024 nan 8.250 nan 0.000 0.460 38 T N 3.451 118.038 114.554 0.055 0.000 3.064 38 T HA 0.243 4.592 4.350 -0.002 0.000 0.367 38 T C -2.478 172.221 174.700 -0.001 0.000 1.202 38 T CA -1.308 60.800 62.100 0.014 0.000 1.133 38 T CB 0.911 69.783 68.868 0.005 0.000 1.074 38 T HN 0.378 nan 8.240 nan 0.000 0.519 39 P HA 0.170 nan 4.420 nan 0.000 0.272 39 P C -0.824 176.442 177.300 -0.057 0.000 1.240 39 P CA -0.325 62.684 63.100 -0.152 0.000 0.791 39 P CB 0.743 32.150 31.700 -0.488 0.000 0.978 40 H N 1.036 120.014 119.070 -0.153 0.000 2.762 40 H HA 0.483 5.037 4.556 -0.003 0.000 0.310 40 H C -1.152 174.089 175.328 -0.146 0.000 1.004 40 H CA -0.610 55.364 56.048 -0.122 0.000 1.267 40 H CB -0.200 29.517 29.762 -0.075 0.000 1.437 40 H HN 0.054 nan 8.280 nan 0.000 0.498 41 L N 6.485 127.427 121.223 -0.468 0.000 2.276 41 L HA 0.336 4.675 4.340 -0.002 0.000 0.286 41 L C -0.207 176.329 176.870 -0.557 0.000 1.061 41 L CA 0.046 54.623 54.840 -0.438 0.000 0.807 41 L CB 0.932 42.778 42.059 -0.356 0.000 1.177 41 L HN 0.665 nan 8.230 nan 0.000 0.429 42 I N 3.002 123.333 120.570 -0.398 0.000 2.354 42 I HA 0.208 4.376 4.170 -0.002 0.000 0.286 42 I C -0.223 175.747 176.117 -0.245 0.000 1.007 42 I CA -0.451 60.646 61.300 -0.338 0.000 1.167 42 I CB 1.362 39.264 38.000 -0.164 0.000 1.320 42 I HN 0.578 nan 8.210 nan 0.000 0.458 43 C N 7.824 126.910 119.300 -0.356 0.000 2.499 43 C HA 0.379 4.838 4.460 -0.002 0.000 0.386 43 C C 0.584 175.578 174.990 0.007 0.000 1.293 43 C CA -0.319 58.590 59.018 -0.182 0.000 1.884 43 C CB -0.019 27.563 27.740 -0.264 0.000 2.509 43 C HN 0.557 nan 8.230 nan 0.000 0.566 44 V N 9.252 129.209 119.914 0.071 0.000 2.356 44 V HA 0.184 4.302 4.120 -0.002 0.000 0.258 44 V C 0.585 176.762 176.094 0.139 0.000 1.065 44 V CA 0.138 62.498 62.300 0.099 0.000 0.935 44 V CB 0.068 31.945 31.823 0.091 0.000 1.061 44 V HN 0.762 nan 8.190 nan 0.000 0.484 45 L N 4.282 125.594 121.223 0.150 0.000 2.436 45 L HA 0.303 4.642 4.340 -0.002 0.000 0.265 45 L C 1.327 178.246 176.870 0.082 0.000 1.168 45 L CA 0.145 55.069 54.840 0.139 0.000 0.815 45 L CB 0.467 42.590 42.059 0.107 0.000 1.109 45 L HN 0.608 nan 8.230 nan 0.000 0.462 46 N N 1.092 119.836 118.700 0.072 0.000 2.402 46 N HA -0.037 4.702 4.740 -0.002 0.000 0.174 46 N C 1.782 177.427 175.510 0.225 0.000 1.027 46 N CA 0.600 53.708 53.050 0.097 0.000 0.891 46 N CB 0.099 38.599 38.487 0.022 0.000 1.016 46 N HN 0.910 nan 8.380 nan 0.000 0.439 47 G N 1.225 110.124 108.800 0.165 0.000 2.507 47 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.221 47 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.221 47 G C 1.303 176.305 174.900 0.170 0.000 1.119 47 G CA 1.096 46.294 45.100 0.163 0.000 0.751 47 G HN 0.377 nan 8.290 nan 0.000 0.574 48 A N 0.328 123.272 122.820 0.207 0.000 2.275 48 A HA 0.421 4.740 4.320 -0.002 0.000 0.212 48 A C 1.794 179.499 177.584 0.201 0.000 1.201 48 A CA 0.654 52.827 52.037 0.226 0.000 0.843 48 A CB -0.413 18.739 19.000 0.255 0.000 0.873 48 A HN 0.605 nan 8.150 nan 0.000 0.492 49 F N -0.012 119.987 119.950 0.081 0.000 2.202 49 F HA -0.152 4.374 4.527 -0.002 0.000 0.301 49 F C 1.533 177.331 175.800 -0.003 0.000 1.082 49 F CA 1.593 59.639 58.000 0.076 0.000 1.313 49 F CB -0.374 38.661 39.000 0.059 0.000 1.024 49 F HN 0.178 nan 8.300 nan 0.000 0.495 50 I N -0.729 119.250 120.570 -0.986 0.000 2.333 50 I HA -0.155 4.014 4.170 -0.002 0.000 0.246 50 I C 2.383 178.223 176.117 -0.461 0.000 1.106 50 I CA 0.934 61.659 61.300 -0.959 0.000 1.411 50 I CB -0.692 36.519 38.000 -1.314 0.000 1.082 50 I HN 0.234 nan 8.210 nan 0.000 0.420 51 F N 2.034 121.720 119.950 -0.440 0.000 2.126 51 F HA -0.290 4.235 4.527 -0.004 0.000 0.299 51 F C 2.421 178.205 175.800 -0.026 0.000 1.096 51 F CA 1.843 59.821 58.000 -0.036 0.000 1.255 51 F CB -0.472 38.589 39.000 0.102 0.000 0.997 51 F HN 0.001 nan 8.300 nan 0.000 0.479 52 M N 0.926 120.429 119.600 -0.161 0.000 2.080 52 M HA -0.068 4.411 4.480 -0.002 0.000 0.260 52 M C 2.276 178.479 176.300 -0.161 0.000 1.068 52 M CA 2.290 57.443 55.300 -0.245 0.000 1.109 52 M CB -1.025 31.530 32.600 -0.075 0.000 1.342 52 M HN 0.161 nan 8.290 nan 0.000 0.405 53 A N -0.207 122.569 122.820 -0.074 0.000 1.908 53 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 53 A C 1.872 179.427 177.584 -0.047 0.000 1.181 53 A CA 2.231 54.247 52.037 -0.034 0.000 0.627 53 A CB -1.118 17.869 19.000 -0.021 0.000 0.818 53 A HN 0.607 nan 8.150 nan 0.000 0.445 54 D N -0.721 119.657 120.400 -0.037 0.000 2.149 54 D HA -0.061 4.578 4.640 -0.002 0.000 0.201 54 D C 1.835 178.118 176.300 -0.028 0.000 0.972 54 D CA 0.947 54.959 54.000 0.020 0.000 0.835 54 D CB -0.378 40.512 40.800 0.149 0.000 0.966 54 D HN 0.337 nan 8.370 nan 0.000 0.476 55 L N 1.155 122.300 121.223 -0.130 0.000 2.017 55 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 55 L C 2.357 179.116 176.870 -0.184 0.000 1.073 55 L CA 1.302 56.011 54.840 -0.218 0.000 0.745 55 L CB -0.643 41.094 42.059 -0.536 0.000 0.894 55 L HN 0.045 nan 8.230 nan 0.000 0.432 56 V N -2.311 117.494 119.914 -0.182 0.000 2.407 56 V HA -0.225 3.893 4.120 -0.002 0.000 0.248 56 V C 2.449 178.487 176.094 -0.094 0.000 1.055 56 V CA 1.806 64.018 62.300 -0.146 0.000 1.049 56 V CB -1.132 30.614 31.823 -0.128 0.000 0.662 56 V HN 0.467 nan 8.190 nan 0.000 0.455 57 R N 0.849 121.309 120.500 -0.065 0.000 2.316 57 R HA 0.272 4.611 4.340 -0.002 0.000 0.202 57 R C 1.802 178.081 176.300 -0.036 0.000 1.029 57 R CA 0.874 56.952 56.100 -0.038 0.000 1.018 57 R CB -0.248 30.042 30.300 -0.017 0.000 0.888 57 R HN 0.648 nan 8.270 nan 0.000 0.471 58 A N 0.375 123.163 122.820 -0.053 0.000 2.465 58 A HA 0.267 4.586 4.320 -0.002 0.000 0.255 58 A C 0.431 177.977 177.584 -0.064 0.000 1.274 58 A CA -0.216 51.794 52.037 -0.045 0.000 0.920 58 A CB 0.448 19.427 19.000 -0.035 0.000 1.033 58 A HN 0.076 nan 8.150 nan 0.000 0.516 59 I N 0.960 121.483 120.570 -0.080 0.000 2.464 59 I HA 0.241 4.410 4.170 -0.002 0.000 0.277 59 I C -2.570 173.508 176.117 -0.065 0.000 1.040 59 I CA -1.902 59.344 61.300 -0.090 0.000 1.153 59 I CB 1.940 39.856 38.000 -0.139 0.000 1.274 59 I HN -0.040 nan 8.210 nan 0.000 0.469 60 P HA 0.241 nan 4.420 nan 0.000 0.232 60 P C -0.773 176.512 177.300 -0.025 0.000 1.738 60 P CA 0.551 63.634 63.100 -0.029 0.000 0.948 60 P CB -0.126 31.563 31.700 -0.018 0.000 1.943 61 L N 1.279 122.480 121.223 -0.036 0.000 2.376 61 L HA 0.545 4.884 4.340 -0.002 0.000 0.258 61 L C -2.314 174.536 176.870 -0.033 0.000 1.013 61 L CA -2.567 52.256 54.840 -0.028 0.000 0.822 61 L CB 2.793 44.834 42.059 -0.030 0.000 1.388 61 L HN -0.086 nan 8.230 nan 0.000 0.413 62 P HA 0.367 nan 4.420 nan 0.000 0.276 62 P C -1.495 175.787 177.300 -0.029 0.000 1.243 62 P CA -0.209 62.880 63.100 -0.020 0.000 0.768 62 P CB 1.030 32.724 31.700 -0.009 0.000 0.856 63 L N 0.273 121.476 121.223 -0.034 0.000 2.671 63 L HA 0.825 5.164 4.340 -0.002 0.000 0.259 63 L C -0.256 176.602 176.870 -0.019 0.000 1.021 63 L CA -0.768 54.046 54.840 -0.043 0.000 0.871 63 L CB 1.370 43.372 42.059 -0.096 0.000 1.472 63 L HN 0.426 nan 8.230 nan 0.000 0.410 64 T N -1.269 113.296 114.554 0.018 0.000 2.940 64 T HA 0.940 5.289 4.350 -0.002 0.000 0.288 64 T C -0.276 174.425 174.700 0.002 0.000 1.045 64 T CA -0.775 61.368 62.100 0.072 0.000 1.018 64 T CB 1.737 70.709 68.868 0.172 0.000 1.151 64 T HN 1.020 nan 8.240 nan 0.000 0.529 65 M N -0.083 119.497 119.600 -0.033 0.000 2.644 65 M HA 0.811 5.290 4.480 -0.002 0.000 0.273 65 M C -1.999 174.168 176.300 -0.222 0.000 1.253 65 M CA -0.938 54.183 55.300 -0.299 0.000 0.852 65 M CB 2.307 34.712 32.600 -0.324 0.000 1.708 65 M HN 0.622 nan 8.290 nan 0.000 0.471 66 D N -0.072 120.054 120.400 -0.458 0.000 2.615 66 D HA 0.697 5.336 4.640 -0.002 0.000 0.267 66 D C -2.142 173.855 176.300 -0.504 0.000 1.236 66 D CA -0.228 53.644 54.000 -0.213 0.000 0.839 66 D CB 2.438 43.259 40.800 0.035 0.000 1.380 66 D HN 0.567 nan 8.370 nan 0.000 0.433 67 F N 0.837 120.792 119.950 0.008 0.000 2.540 67 F HA 0.605 5.132 4.527 0.000 0.000 0.317 67 F C -0.070 175.744 175.800 0.024 0.000 1.104 67 F CA -0.822 57.182 58.000 0.007 0.000 0.913 67 F CB 2.063 41.062 39.000 -0.001 0.000 1.170 67 F HN 0.119 nan 8.300 nan 0.000 0.450 68 I N 1.934 122.608 120.570 0.174 0.000 2.686 68 I HA 0.819 4.988 4.170 -0.002 0.000 0.295 68 I C -1.488 174.681 176.117 0.087 0.000 1.114 68 I CA -0.722 60.647 61.300 0.114 0.000 1.038 68 I CB 1.787 39.841 38.000 0.091 0.000 1.238 68 I HN 0.699 nan 8.210 nan 0.000 0.420 69 A N 8.409 131.256 122.820 0.044 0.000 2.319 69 A HA 0.818 5.137 4.320 -0.002 0.000 0.310 69 A C -0.932 176.633 177.584 -0.031 0.000 1.152 69 A CA -0.537 51.509 52.037 0.015 0.000 0.783 69 A CB 0.783 19.785 19.000 0.004 0.000 1.184 69 A HN 0.663 nan 8.150 nan 0.000 0.474 70 I N -0.808 119.735 120.570 -0.046 0.000 2.769 70 I HA 0.898 5.067 4.170 -0.002 0.000 0.298 70 I C -0.491 175.564 176.117 -0.102 0.000 1.128 70 I CA -0.640 60.594 61.300 -0.110 0.000 1.031 70 I CB 2.162 40.076 38.000 -0.143 0.000 1.235 70 I HN 0.520 nan 8.210 nan 0.000 0.423 85 L N 6.586 127.688 121.223 -0.202 0.000 2.342 85 L HA 0.279 4.618 4.340 -0.002 0.000 0.285 85 L C 0.242 177.054 176.870 -0.097 0.000 1.095 85 L CA 0.353 55.091 54.840 -0.170 0.000 0.843 85 L CB 0.321 42.285 42.059 -0.158 0.000 1.201 85 L HN 0.828 nan 8.230 nan 0.000 0.445 86 L N 3.063 124.234 121.223 -0.088 0.000 2.068 86 L HA 0.059 4.398 4.340 -0.002 0.000 0.204 86 L C 1.008 177.861 176.870 -0.029 0.000 1.076 86 L CA 0.870 55.679 54.840 -0.053 0.000 0.753 86 L CB -0.287 41.741 42.059 -0.051 0.000 0.910 86 L HN 0.554 nan 8.230 nan 0.000 0.439 87 K N 0.175 120.564 120.400 -0.018 0.000 2.378 87 K HA 0.242 4.561 4.320 -0.002 0.000 0.252 87 K C -1.446 175.171 176.600 0.029 0.000 0.931 87 K CA -0.617 55.677 56.287 0.011 0.000 0.794 87 K CB 2.223 34.738 32.500 0.024 0.000 1.181 87 K HN -0.190 nan 8.250 nan 0.000 0.425 88 D N 2.535 122.968 120.400 0.054 0.000 2.332 88 D HA 0.318 4.957 4.640 -0.002 0.000 0.252 88 D C -0.164 176.214 176.300 0.130 0.000 1.050 88 D CA -0.463 53.595 54.000 0.097 0.000 0.970 88 D CB 0.940 41.807 40.800 0.111 0.000 1.141 88 D HN 0.395 nan 8.370 nan 0.000 0.485 89 L N 1.502 122.833 121.223 0.179 0.000 2.472 89 L HA 0.362 4.701 4.340 -0.002 0.000 0.260 89 L C 1.553 178.504 176.870 0.135 0.000 1.209 89 L CA -0.128 54.816 54.840 0.173 0.000 0.817 89 L CB 0.570 42.752 42.059 0.205 0.000 1.106 89 L HN 0.508 nan 8.230 nan 0.000 0.479 90 R N 0.453 121.029 120.500 0.127 0.000 2.492 90 R HA 0.284 4.623 4.340 -0.002 0.000 0.219 90 R C -0.720 175.624 176.300 0.073 0.000 0.886 90 R CA -0.391 55.765 56.100 0.094 0.000 1.003 90 R CB 0.325 30.681 30.300 0.094 0.000 1.345 90 R HN 0.265 nan 8.270 nan 0.000 0.631 91 L N 2.166 123.441 121.223 0.087 0.000 2.343 91 L HA 0.394 4.732 4.340 -0.002 0.000 0.275 91 L C -2.240 174.602 176.870 -0.046 0.000 1.056 91 L CA -2.054 52.796 54.840 0.016 0.000 0.804 91 L CB 0.599 42.670 42.059 0.021 0.000 1.203 91 L HN -0.173 nan 8.230 nan 0.000 0.440 92 P HA 0.199 nan 4.420 nan 0.000 0.271 92 P C 0.485 177.687 177.300 -0.165 0.000 1.218 92 P CA -0.076 62.975 63.100 -0.080 0.000 0.780 92 P CB 0.524 32.193 31.700 -0.051 0.000 0.901 93 I N -2.153 118.374 120.570 -0.071 0.000 4.403 93 I HA 0.253 4.422 4.170 -0.002 0.000 0.331 93 I C 0.525 176.641 176.117 -0.002 0.000 1.327 93 I CA -0.137 61.124 61.300 -0.064 0.000 1.175 93 I CB -0.347 37.670 38.000 0.029 0.000 1.165 93 I HN 0.168 nan 8.210 nan 0.000 0.413 94 H N 3.086 122.113 119.070 -0.072 0.000 3.125 94 H HA 0.315 4.869 4.556 -0.002 0.000 0.310 94 H C 1.381 176.681 175.328 -0.048 0.000 0.980 94 H CA 1.065 57.081 56.048 -0.055 0.000 1.422 94 H CB 0.424 30.155 29.762 -0.053 0.000 1.432 94 H HN 0.536 nan 8.280 nan 0.000 0.577 95 G N 4.516 113.056 108.800 -0.434 0.000 2.184 95 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.264 95 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.264 95 G C 0.359 175.161 174.900 -0.164 0.000 0.975 95 G CA 0.290 45.168 45.100 -0.369 0.000 0.642 95 G HN 0.685 nan 8.290 nan 0.000 0.536 96 R N 0.710 121.149 120.500 -0.103 0.000 2.536 96 R HA 0.427 4.765 4.340 -0.002 0.000 0.279 96 R C -0.633 175.672 176.300 0.009 0.000 1.001 96 R CA -0.837 55.234 56.100 -0.049 0.000 1.027 96 R CB 0.552 30.809 30.300 -0.072 0.000 1.096 96 R HN 0.173 nan 8.270 nan 0.000 0.502 97 D N 1.979 122.406 120.400 0.047 0.000 2.441 97 D HA 0.134 4.773 4.640 -0.002 0.000 0.221 97 D C -0.190 176.160 176.300 0.084 0.000 1.156 97 D CA -0.104 53.959 54.000 0.105 0.000 0.896 97 D CB 1.126 42.046 40.800 0.200 0.000 1.028 97 D HN 0.016 nan 8.370 nan 0.000 0.509 98 V N 3.554 123.516 119.914 0.081 0.000 2.607 98 V HA 0.355 4.473 4.120 -0.002 0.000 0.289 98 V C 0.699 176.801 176.094 0.013 0.000 1.053 98 V CA -0.508 61.829 62.300 0.062 0.000 0.996 98 V CB 1.626 33.506 31.823 0.095 0.000 0.995 98 V HN 0.333 nan 8.190 nan 0.000 0.476 99 I N 4.343 124.876 120.570 -0.062 0.000 2.439 99 I HA 0.319 4.488 4.170 -0.002 0.000 0.283 99 I C -0.479 175.605 176.117 -0.055 0.000 1.023 99 I CA -0.648 60.617 61.300 -0.058 0.000 1.100 99 I CB 1.957 39.852 38.000 -0.174 0.000 1.238 99 I HN 0.280 nan 8.210 nan 0.000 0.445 100 V N 7.179 127.107 119.914 0.024 0.000 2.555 100 V HA 0.181 4.300 4.120 -0.002 0.000 0.286 100 V C 0.199 176.322 176.094 0.049 0.000 1.044 100 V CA -0.346 61.973 62.300 0.033 0.000 1.026 100 V CB 1.622 33.497 31.823 0.086 0.000 0.981 100 V HN 0.388 nan 8.190 nan 0.000 0.480 101 V N 5.271 125.193 119.914 0.014 0.000 2.313 101 V HA 0.407 4.526 4.120 -0.002 0.000 0.278 101 V C 0.058 176.246 176.094 0.157 0.000 1.017 101 V CA -0.554 61.779 62.300 0.056 0.000 0.823 101 V CB 1.187 32.942 31.823 -0.113 0.000 1.010 101 V HN 0.820 nan 8.190 nan 0.000 0.443 102 E N 2.806 123.155 120.200 0.248 0.000 2.222 102 E HA 0.268 4.617 4.350 -0.002 0.000 0.272 102 E C 0.090 176.834 176.600 0.239 0.000 0.982 102 E CA -0.405 56.120 56.400 0.207 0.000 0.842 102 E CB 2.278 32.067 29.700 0.147 0.000 1.144 102 E HN 0.781 nan 8.360 nan 0.000 0.397 103 D N 1.679 122.173 120.400 0.157 0.000 2.144 103 D HA 0.016 4.655 4.640 -0.002 0.000 0.207 103 D C 0.931 177.244 176.300 0.022 0.000 0.970 103 D CA 0.601 54.660 54.000 0.099 0.000 0.853 103 D CB 0.724 41.583 40.800 0.099 0.000 1.007 103 D HN 0.325 nan 8.370 nan 0.000 0.469 104 I N -0.052 120.539 120.570 0.035 0.000 2.722 104 I HA 0.297 4.466 4.170 -0.002 0.000 0.292 104 I C -1.938 174.194 176.117 0.024 0.000 1.267 104 I CA -0.973 60.336 61.300 0.015 0.000 1.036 104 I CB 2.459 40.460 38.000 0.002 0.000 1.281 104 I HN -0.272 nan 8.210 nan 0.000 0.423 105 V N 7.180 127.106 119.914 0.021 0.000 2.350 105 V HA 0.315 4.434 4.120 -0.002 0.000 0.285 105 V C -0.368 175.735 176.094 0.014 0.000 1.014 105 V CA -0.235 62.079 62.300 0.024 0.000 0.831 105 V CB 1.044 32.885 31.823 0.029 0.000 1.000 105 V HN 0.929 nan 8.190 nan 0.000 0.433 106 D N 2.723 123.130 120.400 0.012 0.000 3.094 106 D HA -0.014 4.624 4.640 -0.002 0.000 0.267 106 D C 1.916 178.223 176.300 0.011 0.000 1.542 106 D CA 1.003 55.008 54.000 0.008 0.000 1.157 106 D CB -0.381 40.420 40.800 0.002 0.000 1.098 106 D HN 0.474 nan 8.370 nan 0.000 0.340 107 T N -3.272 111.290 114.554 0.012 0.000 2.904 107 T HA 0.250 4.598 4.350 -0.002 0.000 0.267 107 T C 1.994 176.706 174.700 0.021 0.000 1.059 107 T CA 1.388 63.497 62.100 0.015 0.000 1.137 107 T CB -0.551 68.325 68.868 0.014 0.000 0.879 107 T HN 0.717 nan 8.240 nan 0.000 0.467 108 G N 0.986 109.802 108.800 0.025 0.000 2.176 108 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.253 108 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.253 108 G C 0.799 175.728 174.900 0.047 0.000 0.979 108 G CA 0.401 45.522 45.100 0.035 0.000 0.641 108 G HN 0.545 nan 8.290 nan 0.000 0.530 109 L N 0.139 121.387 121.223 0.042 0.000 2.017 109 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 109 L C 3.069 179.984 176.870 0.075 0.000 1.073 109 L CA 2.192 57.065 54.840 0.054 0.000 0.745 109 L CB -0.925 41.155 42.059 0.036 0.000 0.894 109 L HN 0.313 nan 8.230 nan 0.000 0.432 110 T N 0.206 114.789 114.554 0.048 0.000 2.777 110 T HA -0.172 4.176 4.350 -0.002 0.000 0.266 110 T C 1.818 176.583 174.700 0.107 0.000 1.040 110 T CA 1.303 63.428 62.100 0.043 0.000 1.141 110 T CB -0.242 68.629 68.868 0.005 0.000 0.868 110 T HN 0.117 nan 8.240 nan 0.000 0.444 111 L N 1.108 122.388 121.223 0.095 0.000 2.083 111 L HA 0.042 4.381 4.340 -0.002 0.000 0.209 111 L C 2.563 179.512 176.870 0.131 0.000 1.083 111 L CA 1.693 56.600 54.840 0.111 0.000 0.752 111 L CB -1.015 41.096 42.059 0.087 0.000 0.899 111 L HN 0.170 nan 8.230 nan 0.000 0.433 112 S N -1.712 114.060 115.700 0.120 0.000 2.368 112 S HA -0.283 4.186 4.470 -0.002 0.000 0.225 112 S C 2.088 176.774 174.600 0.143 0.000 1.030 112 S CA 1.461 59.727 58.200 0.111 0.000 0.999 112 S CB -0.646 62.609 63.200 0.091 0.000 0.844 112 S HN 0.661 nan 8.310 nan 0.000 0.459 113 Y N 1.742 122.071 120.300 0.048 0.000 2.114 113 Y HA -0.080 4.470 4.550 -0.001 0.000 0.284 113 Y C 2.083 178.036 175.900 0.088 0.000 1.143 113 Y CA 1.852 59.984 58.100 0.054 0.000 1.135 113 Y CB -0.913 37.561 38.460 0.024 0.000 0.980 113 Y HN 0.320 nan 8.280 nan 0.000 0.499 114 L N 0.368 121.835 121.223 0.407 0.000 2.043 114 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 114 L C 2.220 179.210 176.870 0.199 0.000 1.075 114 L CA 1.863 56.890 54.840 0.312 0.000 0.752 114 L CB -0.969 41.231 42.059 0.235 0.000 0.891 114 L HN 0.420 nan 8.230 nan 0.000 0.432 115 L N -0.885 120.423 121.223 0.141 0.000 2.046 115 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 115 L C 2.271 179.177 176.870 0.060 0.000 1.077 115 L CA 1.389 56.290 54.840 0.101 0.000 0.747 115 L CB -0.858 41.255 42.059 0.090 0.000 0.896 115 L HN 0.309 nan 8.230 nan 0.000 0.432 116 D N -0.867 119.546 120.400 0.021 0.000 2.144 116 D HA -0.231 4.408 4.640 -0.002 0.000 0.199 116 D C 1.918 178.193 176.300 -0.042 0.000 0.984 116 D CA 1.241 55.222 54.000 -0.031 0.000 0.834 116 D CB -0.180 40.571 40.800 -0.081 0.000 0.955 116 D HN 0.303 nan 8.370 nan 0.000 0.465 117 Y N 1.486 121.666 120.300 -0.200 0.000 2.181 117 Y HA -0.140 4.409 4.550 -0.003 0.000 0.288 117 Y C 2.186 178.056 175.900 -0.051 0.000 1.146 117 Y CA 1.269 59.267 58.100 -0.169 0.000 1.164 117 Y CB -0.292 38.067 38.460 -0.168 0.000 0.982 117 Y HN -0.098 nan 8.280 nan 0.000 0.515 118 L N -0.513 120.734 121.223 0.041 0.000 2.072 118 L HA -0.131 4.208 4.340 -0.002 0.000 0.205 118 L C 2.403 179.247 176.870 -0.043 0.000 1.079 118 L CA 1.105 55.939 54.840 -0.009 0.000 0.752 118 L CB -0.594 41.518 42.059 0.089 0.000 0.906 118 L HN 0.082 nan 8.230 nan 0.000 0.436 119 E N 0.674 120.864 120.200 -0.017 0.000 2.160 119 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 119 E C 2.273 178.847 176.600 -0.045 0.000 0.991 119 E CA 1.312 57.703 56.400 -0.014 0.000 0.810 119 E CB -0.214 29.485 29.700 -0.001 0.000 0.742 119 E HN 0.455 nan 8.360 nan 0.000 0.466 120 A N 1.240 124.004 122.820 -0.094 0.000 1.978 120 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 120 A C 1.969 179.479 177.584 -0.122 0.000 1.170 120 A CA 1.133 53.099 52.037 -0.118 0.000 0.636 120 A CB -0.341 18.555 19.000 -0.173 0.000 0.810 120 A HN 0.106 nan 8.150 nan 0.000 0.448 121 R N -0.634 119.788 120.500 -0.131 0.000 2.320 121 R HA 0.104 4.443 4.340 -0.002 0.000 0.211 121 R C -0.495 175.819 176.300 0.023 0.000 0.931 121 R CA 0.210 56.252 56.100 -0.097 0.000 1.071 121 R CB -0.096 30.136 30.300 -0.113 0.000 1.025 121 R HN 0.476 nan 8.270 nan 0.000 0.495 122 K N 0.987 121.412 120.400 0.041 0.000 3.619 122 K HA -0.122 4.197 4.320 -0.002 0.000 0.275 122 K C -2.522 174.177 176.600 0.165 0.000 0.993 122 K CA 0.053 56.418 56.287 0.129 0.000 0.787 122 K CB -0.979 31.636 32.500 0.192 0.000 1.431 122 K HN 0.263 nan 8.250 nan 0.000 0.451 123 P HA 0.034 nan 4.420 nan 0.000 0.276 123 P C 0.519 177.815 177.300 -0.007 0.000 1.261 123 P CA 0.006 63.120 63.100 0.022 0.000 0.800 123 P CB 1.125 32.846 31.700 0.034 0.000 1.066 124 A N 1.348 124.147 122.820 -0.035 0.000 1.969 124 A HA 0.041 4.360 4.320 -0.002 0.000 0.218 124 A C 1.019 178.603 177.584 -0.001 0.000 1.169 124 A CA 1.854 53.872 52.037 -0.032 0.000 0.635 124 A CB -0.827 18.151 19.000 -0.038 0.000 0.810 124 A HN 0.796 nan 8.150 nan 0.000 0.445 125 S N -3.462 112.250 115.700 0.021 0.000 2.595 125 S HA 0.562 5.030 4.470 -0.002 0.000 0.270 125 S C -1.378 173.250 174.600 0.046 0.000 1.145 125 S CA -0.336 57.882 58.200 0.029 0.000 0.825 125 S CB 1.269 64.487 63.200 0.029 0.000 1.107 125 S HN 0.676 nan 8.310 nan 0.000 0.461 126 V N 1.162 121.094 119.914 0.030 0.000 2.711 126 V HA 0.671 4.789 4.120 -0.002 0.000 0.304 126 V C -0.477 175.596 176.094 -0.035 0.000 1.097 126 V CA -0.581 61.740 62.300 0.035 0.000 0.906 126 V CB 1.872 33.728 31.823 0.055 0.000 1.015 126 V HN 0.975 nan 8.190 nan 0.000 0.427 127 R N 2.143 122.619 120.500 -0.041 0.000 2.888 127 R HA 0.892 5.231 4.340 -0.002 0.000 0.266 127 R C -1.650 174.719 176.300 0.115 0.000 1.020 127 R CA -0.863 55.084 56.100 -0.254 0.000 0.963 127 R CB 2.762 32.885 30.300 -0.295 0.000 1.197 127 R HN 0.479 nan 8.270 nan 0.000 0.481 128 V N 1.071 121.211 119.914 0.378 0.000 2.495 128 V HA 0.633 4.752 4.120 -0.002 0.000 0.298 128 V C -0.595 175.709 176.094 0.350 0.000 1.031 128 V CA -0.797 61.692 62.300 0.315 0.000 0.871 128 V CB 1.686 33.662 31.823 0.255 0.000 0.988 128 V HN 0.895 nan 8.190 nan 0.000 0.432 129 A N 3.703 126.712 122.820 0.315 0.000 2.318 129 A HA 0.958 5.277 4.320 -0.002 0.000 0.317 129 A C -0.202 177.616 177.584 0.390 0.000 1.159 129 A CA -0.282 51.985 52.037 0.384 0.000 0.799 129 A CB 1.304 20.476 19.000 0.286 0.000 1.194 129 A HN 1.414 nan 8.150 nan 0.000 0.479 130 A N 2.012 125.034 122.820 0.337 0.000 2.422 130 A HA 0.601 4.919 4.320 -0.002 0.000 0.302 130 A C 0.343 177.878 177.584 -0.081 0.000 1.041 130 A CA -0.440 51.716 52.037 0.198 0.000 0.708 130 A CB 0.913 19.974 19.000 0.101 0.000 1.257 130 A HN 1.564 nan 8.150 nan 0.000 0.414 131 L N 2.542 123.470 121.223 -0.492 0.000 2.027 131 L HA 0.259 4.598 4.340 -0.002 0.000 0.206 131 L C 0.150 176.889 176.870 -0.218 0.000 1.074 131 L CA 1.994 56.382 54.840 -0.753 0.000 0.745 131 L CB -0.323 41.202 42.059 -0.890 0.000 0.898 131 L HN 0.642 nan 8.230 nan 0.000 0.433 132 L N -1.232 119.927 121.223 -0.107 0.000 2.354 132 L HA 0.530 4.869 4.340 -0.002 0.000 0.264 132 L C -0.517 176.352 176.870 -0.001 0.000 1.008 132 L CA -0.562 54.273 54.840 -0.009 0.000 0.819 132 L CB 1.807 43.865 42.059 -0.002 0.000 1.339 132 L HN -0.112 nan 8.230 nan 0.000 0.420 133 S N 0.872 116.581 115.700 0.015 0.000 2.619 133 S HA 0.457 4.926 4.470 -0.002 0.000 0.280 133 S C -1.091 173.517 174.600 0.012 0.000 1.150 133 S CA -0.742 57.464 58.200 0.010 0.000 0.978 133 S CB 1.240 64.443 63.200 0.004 0.000 1.041 133 S HN 0.610 nan 8.310 nan 0.000 0.485 134 K N 5.325 125.730 120.400 0.008 0.000 2.533 134 K HA 0.302 4.621 4.320 -0.002 0.000 0.207 134 K C -1.873 174.731 176.600 0.007 0.000 1.052 134 K CA -2.131 54.161 56.287 0.008 0.000 1.030 134 K CB 1.270 33.773 32.500 0.006 0.000 1.522 134 K HN 0.463 nan 8.250 nan 0.000 0.543 135 P HA -0.231 nan 4.420 nan 0.000 0.219 135 P C 1.059 178.361 177.300 0.004 0.000 1.146 135 P CA 1.325 64.426 63.100 0.002 0.000 0.808 135 P CB 0.258 31.958 31.700 -0.001 0.000 0.779 136 S N -1.097 114.606 115.700 0.006 0.000 2.507 136 S HA -0.004 4.465 4.470 -0.002 0.000 0.235 136 S C 1.813 176.418 174.600 0.009 0.000 0.988 136 S CA 0.290 58.495 58.200 0.007 0.000 0.944 136 S CB -0.625 62.580 63.200 0.009 0.000 0.762 136 S HN 0.044 nan 8.310 nan 0.000 0.526 137 R N 0.815 121.321 120.500 0.009 0.000 2.334 137 R HA 0.276 4.615 4.340 -0.002 0.000 0.216 137 R C 0.031 176.337 176.300 0.010 0.000 0.905 137 R CA -0.133 55.973 56.100 0.010 0.000 1.064 137 R CB -0.149 30.157 30.300 0.010 0.000 1.046 137 R HN 0.310 nan 8.270 nan 0.000 0.508 138 R N 1.835 122.340 120.500 0.009 0.000 2.504 138 R HA -0.056 4.283 4.340 -0.002 0.000 0.291 138 R C 0.895 177.201 176.300 0.011 0.000 0.974 138 R CA 0.621 56.727 56.100 0.009 0.000 1.077 138 R CB 0.323 30.627 30.300 0.006 0.000 0.926 138 R HN 0.319 nan 8.270 nan 0.000 0.407 139 Q N 0.721 120.530 119.800 0.014 0.000 2.245 139 Q HA 0.136 4.475 4.340 -0.002 0.000 0.236 139 Q C 0.207 176.217 176.000 0.017 0.000 0.842 139 Q CA 0.207 56.019 55.803 0.016 0.000 0.945 139 Q CB 1.132 29.881 28.738 0.018 0.000 1.122 139 Q HN 0.514 nan 8.270 nan 0.000 0.506 140 V N -2.358 117.567 119.914 0.019 0.000 3.012 140 V HA 0.440 4.559 4.120 -0.002 0.000 0.307 140 V C -1.256 174.848 176.094 0.016 0.000 1.166 140 V CA -1.227 61.085 62.300 0.020 0.000 0.974 140 V CB 2.227 34.067 31.823 0.030 0.000 1.040 140 V HN 0.007 nan 8.190 nan 0.000 0.428 141 E N 2.028 122.236 120.200 0.013 0.000 2.257 141 E HA 0.548 4.897 4.350 -0.002 0.000 0.278 141 E C -0.399 176.207 176.600 0.009 0.000 1.049 141 E CA -0.317 56.086 56.400 0.006 0.000 0.876 141 E CB 1.733 31.433 29.700 0.001 0.000 1.035 141 E HN 0.940 nan 8.360 nan 0.000 0.419 142 V N 1.143 121.059 119.914 0.003 0.000 2.925 142 V HA 0.655 4.774 4.120 -0.002 0.000 0.311 142 V C -2.476 173.603 176.094 -0.025 0.000 1.104 142 V CA -2.158 60.147 62.300 0.009 0.000 0.954 142 V CB 1.651 33.491 31.823 0.029 0.000 1.022 142 V HN 0.538 nan 8.190 nan 0.000 0.427 143 P HA 0.673 nan 4.420 nan 0.000 0.290 143 P C -1.110 176.087 177.300 -0.171 0.000 1.275 143 P CA -0.464 62.538 63.100 -0.163 0.000 0.841 143 P CB 2.068 33.647 31.700 -0.203 0.000 1.042 144 I N 2.436 122.838 120.570 -0.280 0.000 2.517 144 I HA 0.145 4.313 4.170 -0.002 0.000 0.280 144 I C 0.665 176.602 176.117 -0.301 0.000 1.061 144 I CA -0.512 60.695 61.300 -0.155 0.000 1.091 144 I CB 1.423 39.387 38.000 -0.061 0.000 1.205 144 I HN 0.402 nan 8.210 nan 0.000 0.459 145 H N 4.447 123.409 119.070 -0.181 0.000 2.482 145 H HA 0.113 4.663 4.556 -0.011 0.000 0.286 145 H C -0.719 174.183 175.328 -0.710 0.000 1.017 145 H CA 1.139 56.900 56.048 -0.479 0.000 1.322 145 H CB 0.033 29.406 29.762 -0.649 0.000 1.426 145 H HN 0.403 nan 8.280 nan 0.000 0.546 146 Y N 0.536 120.935 120.300 0.166 0.000 2.402 146 Y HA 0.330 4.883 4.550 0.004 0.000 0.325 146 Y C -0.952 174.999 175.900 0.085 0.000 1.009 146 Y CA -1.113 57.056 58.100 0.114 0.000 1.278 146 Y CB 1.152 39.692 38.460 0.133 0.000 1.105 146 Y HN -0.038 nan 8.280 nan 0.000 0.476 147 L N 2.184 123.469 121.223 0.102 0.000 2.307 147 L HA 0.776 5.115 4.340 -0.002 0.000 0.284 147 L C 0.886 177.687 176.870 -0.115 0.000 1.023 147 L CA 0.174 55.019 54.840 0.009 0.000 0.810 147 L CB 1.626 43.665 42.059 -0.032 0.000 1.231 147 L HN 0.666 nan 8.230 nan 0.000 0.423 148 G N 4.078 112.751 108.800 -0.212 0.000 2.496 148 G HA2 0.001 3.960 3.960 -0.002 0.000 0.214 148 G HA3 0.001 3.960 3.960 -0.002 0.000 0.214 148 G C -0.197 174.134 174.900 -0.947 0.000 1.234 148 G CA 0.504 45.265 45.100 -0.565 0.000 0.807 148 G HN 0.447 nan 8.290 nan 0.000 0.543 149 F N -0.878 119.020 119.950 -0.087 0.000 2.601 149 F HA 0.476 5.003 4.527 0.000 0.000 0.309 149 F C -0.389 175.376 175.800 -0.058 0.000 1.089 149 F CA -1.088 56.870 58.000 -0.069 0.000 0.940 149 F CB 2.344 41.292 39.000 -0.087 0.000 1.273 149 F HN 0.091 nan 8.300 nan 0.000 0.450 150 E N 4.095 124.378 120.200 0.138 0.000 2.175 150 E HA 0.708 5.057 4.350 -0.002 0.000 0.278 150 E C -1.159 175.481 176.600 0.067 0.000 0.969 150 E CA -0.501 55.940 56.400 0.068 0.000 0.796 150 E CB 1.246 30.967 29.700 0.035 0.000 1.104 150 E HN 0.653 nan 8.360 nan 0.000 0.395 151 I N 0.375 120.969 120.570 0.039 0.000 3.145 151 I HA 0.483 4.652 4.170 -0.002 0.000 0.313 151 I C -0.211 175.914 176.117 0.012 0.000 1.122 151 I CA -1.230 60.081 61.300 0.019 0.000 0.987 151 I CB 1.776 39.778 38.000 0.003 0.000 1.236 151 I HN 0.524 nan 8.210 nan 0.000 0.453 152 E N 0.752 120.957 120.200 0.008 0.000 2.369 152 E HA 0.091 4.440 4.350 -0.002 0.000 0.255 152 E C -0.858 175.751 176.600 0.016 0.000 1.172 152 E CA -0.521 55.886 56.400 0.011 0.000 0.932 152 E CB 0.695 30.401 29.700 0.010 0.000 1.040 152 E HN 0.654 nan 8.360 nan 0.000 0.454 153 D N 0.366 120.778 120.400 0.020 0.000 2.671 153 D HA 0.232 4.871 4.640 -0.002 0.000 0.228 153 D C -1.119 175.208 176.300 0.044 0.000 1.102 153 D CA 0.007 54.023 54.000 0.026 0.000 1.044 153 D CB -0.495 40.321 40.800 0.025 0.000 1.113 153 D HN 0.583 nan 8.370 nan 0.000 0.480 154 A N 2.240 125.090 122.820 0.050 0.000 2.311 154 A HA 0.389 4.708 4.320 -0.002 0.000 0.334 154 A C -0.898 176.764 177.584 0.130 0.000 1.139 154 A CA -0.808 51.284 52.037 0.091 0.000 0.830 154 A CB 0.492 19.537 19.000 0.075 0.000 1.234 154 A HN 0.485 nan 8.150 nan 0.000 0.483 155 Y N 2.508 122.851 120.300 0.073 0.000 2.674 155 Y HA 0.376 4.926 4.550 -0.001 0.000 0.354 155 Y C 0.351 176.354 175.900 0.172 0.000 1.089 155 Y CA 0.126 58.292 58.100 0.111 0.000 1.444 155 Y CB 0.065 38.591 38.460 0.111 0.000 1.187 155 Y HN 0.613 nan 8.280 nan 0.000 0.523 156 V N 5.047 125.018 119.914 0.095 0.000 2.850 156 V HA 0.757 4.876 4.120 -0.002 0.000 0.315 156 V C -1.066 175.159 176.094 0.217 0.000 1.064 156 V CA -0.904 61.476 62.300 0.134 0.000 0.979 156 V CB 1.379 33.207 31.823 0.008 0.000 1.039 156 V HN 0.733 nan 8.190 nan 0.000 0.452 157 Y N -0.325 120.023 120.300 0.080 0.000 2.750 157 Y HA 0.920 5.468 4.550 -0.002 0.000 0.335 157 Y C -0.108 175.835 175.900 0.072 0.000 1.252 157 Y CA -0.572 57.576 58.100 0.080 0.000 1.064 157 Y CB 0.858 39.416 38.460 0.163 0.000 1.321 157 Y HN 1.942 nan 8.280 nan 0.000 0.451 158 G N 0.034 108.943 108.800 0.181 0.000 2.612 158 G HA2 0.156 4.115 3.960 -0.002 0.000 0.686 158 G HA3 0.156 4.115 3.960 -0.002 0.000 0.686 158 G C -0.871 174.057 174.900 0.047 0.000 1.274 158 G CA -0.186 44.919 45.100 0.010 0.000 0.849 158 G HN 2.297 nan 8.290 nan 0.000 0.595 159 Y N -0.290 119.891 120.300 -0.198 0.000 3.108 159 Y HA -0.048 4.500 4.550 -0.003 0.000 0.208 159 Y C 2.004 177.819 175.900 -0.142 0.000 1.245 159 Y CA 3.265 61.257 58.100 -0.181 0.000 1.171 159 Y CB -1.029 37.346 38.460 -0.142 0.000 1.331 159 Y HN 2.810 nan 8.280 nan 0.000 0.534 160 G N -1.149 107.536 108.800 -0.191 0.000 2.308 160 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.221 160 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.221 160 G C -0.232 174.707 174.900 0.066 0.000 1.032 160 G CA -0.174 44.848 45.100 -0.130 0.000 0.623 160 G HN 0.472 nan 8.290 nan 0.000 0.506 161 L N 3.241 124.509 121.223 0.075 0.000 2.349 161 L HA 0.518 4.856 4.340 -0.002 0.000 0.275 161 L C 0.576 177.536 176.870 0.149 0.000 1.115 161 L CA -0.478 54.424 54.840 0.103 0.000 0.820 161 L CB 1.064 43.179 42.059 0.093 0.000 1.135 161 L HN 0.492 nan 8.230 nan 0.000 0.445 162 D N 2.856 123.331 120.400 0.125 0.000 2.385 162 D HA 0.305 4.944 4.640 -0.002 0.000 0.254 162 D C -0.436 175.953 176.300 0.148 0.000 1.053 162 D CA -0.829 53.254 54.000 0.137 0.000 0.992 162 D CB 1.602 42.450 40.800 0.080 0.000 1.145 162 D HN 0.405 nan 8.370 nan 0.000 0.523 163 R N 0.241 120.821 120.500 0.132 0.000 2.487 163 R HA 0.453 4.792 4.340 -0.002 0.000 0.288 163 R C -0.619 175.773 176.300 0.153 0.000 1.394 163 R CA -0.205 55.959 56.100 0.108 0.000 1.155 163 R CB 0.108 30.255 30.300 -0.255 0.000 1.156 163 R HN 0.656 nan 8.270 nan 0.000 0.553 164 A N 3.262 126.177 122.820 0.158 0.000 2.791 164 A HA -0.227 4.092 4.320 -0.002 0.000 0.292 164 A C 0.712 178.359 177.584 0.106 0.000 1.487 164 A CA 1.243 53.367 52.037 0.145 0.000 0.760 164 A CB -1.046 18.061 19.000 0.178 0.000 1.031 164 A HN 0.929 nan 8.150 nan 0.000 0.503 165 Q N -5.001 114.812 119.800 0.022 0.000 2.325 165 Q HA -0.230 4.109 4.340 -0.002 0.000 0.153 165 Q C 0.161 176.039 176.000 -0.202 0.000 0.593 165 Q CA 2.351 58.080 55.803 -0.123 0.000 1.337 165 Q CB -2.061 26.528 28.738 -0.249 0.000 1.265 165 Q HN 1.022 nan 8.270 nan 0.000 0.987 166 F N 1.081 121.046 119.950 0.026 0.000 2.380 166 F HA 0.322 4.848 4.527 -0.002 0.000 0.319 166 F C 1.397 177.233 175.800 0.061 0.000 1.113 166 F CA 0.081 58.102 58.000 0.035 0.000 1.056 166 F CB 0.647 39.654 39.000 0.012 0.000 1.289 166 F HN -0.065 nan 8.300 nan 0.000 0.515 167 D N -0.739 119.859 120.400 0.330 0.000 3.079 167 D HA -0.212 4.427 4.640 -0.002 0.000 0.214 167 D C 1.401 177.820 176.300 0.198 0.000 1.145 167 D CA 0.713 54.876 54.000 0.272 0.000 0.958 167 D CB -0.791 40.213 40.800 0.340 0.000 1.117 167 D HN 0.600 nan 8.370 nan 0.000 0.416 168 R N 0.548 121.141 120.500 0.155 0.000 2.189 168 R HA -0.070 4.269 4.340 -0.002 0.000 0.223 168 R C 1.812 178.136 176.300 0.040 0.000 1.092 168 R CA 1.299 57.467 56.100 0.114 0.000 0.989 168 R CB -0.214 30.181 30.300 0.158 0.000 0.876 168 R HN 0.381 nan 8.270 nan 0.000 0.457 169 N N 0.666 119.402 118.700 0.060 0.000 2.461 169 N HA -0.064 4.675 4.740 -0.002 0.000 0.188 169 N C 0.003 175.354 175.510 -0.265 0.000 1.134 169 N CA 0.242 53.292 53.050 -0.000 0.000 0.878 169 N CB -0.025 38.553 38.487 0.153 0.000 0.972 169 N HN 0.003 nan 8.380 nan 0.000 0.456 170 L N 2.701 123.715 121.223 -0.349 0.000 2.499 170 L HA 0.132 4.471 4.340 -0.002 0.000 0.273 170 L C -1.066 175.320 176.870 -0.807 0.000 1.195 170 L CA -1.075 53.245 54.840 -0.867 0.000 0.882 170 L CB 0.314 41.907 42.059 -0.775 0.000 1.133 170 L HN 0.032 nan 8.230 nan 0.000 0.483 171 P HA -0.051 nan 4.420 nan 0.000 0.245 171 P C -0.404 176.793 177.300 -0.172 0.000 1.212 171 P CA 0.638 63.498 63.100 -0.399 0.000 0.774 171 P CB 0.007 31.514 31.700 -0.322 0.000 0.999 172 F N -1.525 118.341 119.950 -0.140 0.000 2.631 172 F HA 0.643 5.168 4.527 -0.002 0.000 0.328 172 F C -0.292 175.410 175.800 -0.164 0.000 1.067 172 F CA -2.443 55.459 58.000 -0.164 0.000 0.969 172 F CB 0.314 39.216 39.000 -0.163 0.000 1.332 172 F HN -0.409 nan 8.300 nan 0.000 0.490 173 I N 1.400 122.023 120.570 0.088 0.000 2.353 173 I HA 0.452 4.621 4.170 -0.002 0.000 0.293 173 I C 0.142 176.255 176.117 -0.007 0.000 0.992 173 I CA 0.144 61.423 61.300 -0.036 0.000 1.268 173 I CB 1.048 38.954 38.000 -0.157 0.000 1.387 173 I HN 0.912 nan 8.210 nan 0.000 0.478 174 T N 4.281 118.736 114.554 -0.165 0.000 2.669 174 T HA 0.801 5.150 4.350 -0.002 0.000 0.283 174 T C -0.702 173.767 174.700 -0.386 0.000 1.019 174 T CA -0.248 61.709 62.100 -0.239 0.000 1.039 174 T CB 1.593 70.377 68.868 -0.140 0.000 1.374 174 T HN 0.790 nan 8.240 nan 0.000 0.523 175 S N -0.075 115.499 115.700 -0.211 0.000 2.643 175 S HA 0.735 5.204 4.470 -0.002 0.000 0.270 175 S C -1.129 173.626 174.600 0.259 0.000 1.166 175 S CA -0.883 57.369 58.200 0.088 0.000 0.815 175 S CB 0.597 63.852 63.200 0.091 0.000 1.139 175 S HN 1.095 nan 8.310 nan 0.000 0.472 176 I N -1.694 119.074 120.570 0.329 0.000 3.067 176 I HA 0.711 4.880 4.170 -0.002 0.000 0.312 176 I C -0.461 175.716 176.117 0.100 0.000 1.073 176 I CA -1.515 59.891 61.300 0.177 0.000 1.016 176 I CB 1.694 39.727 38.000 0.056 0.000 1.227 176 I HN 0.615 nan 8.210 nan 0.000 0.456 177 R N 2.135 122.662 120.500 0.045 0.000 2.531 177 R HA 0.318 4.657 4.340 -0.002 0.000 0.273 177 R C -1.840 174.470 176.300 0.017 0.000 1.070 177 R CA -1.263 54.857 56.100 0.032 0.000 1.112 177 R CB 0.479 30.789 30.300 0.016 0.000 1.049 177 R HN 0.443 nan 8.270 nan 0.000 0.508 178 P HA -0.212 nan 4.420 nan 0.000 0.216 178 P C 0.343 177.643 177.300 0.000 0.000 1.153 178 P CA 1.372 64.488 63.100 0.026 0.000 0.858 178 P CB 0.291 32.010 31.700 0.032 0.000 0.789 179 E N 0.109 120.307 120.200 -0.003 0.000 2.070 179 E HA -0.178 4.171 4.350 -0.002 0.000 0.197 179 E C 1.090 177.673 176.600 -0.029 0.000 1.004 179 E CA 1.135 57.528 56.400 -0.012 0.000 0.805 179 E CB -0.742 28.953 29.700 -0.008 0.000 0.744 179 E HN 0.588 nan 8.360 nan 0.000 0.451 180 E N 0.000 120.175 120.200 -0.042 0.000 2.725 180 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 180 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 180 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440