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 3gyd_1_A DATA FIRST_RESID -9 DATA SEQUENCE HHHENLYFQG XYPDLVHLGG ADKYFEEILE IVNKIKLFGD FSNEEVRYLC DATA SEQUENCE SYXQCYAAPR DCQLLTEGDP GDYLLLILTG EVNVIKDIPN KGIQTIAKVG DATA SEQUENCE AGAIIGEXSX IDGXPRSASC VASLPTDFAV LSRDALYQLL ANXPKLGNKV DATA SEQUENCE LIRLLQLLTA RFRESYDRIL PKTLGELI 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 -9 H HA 0.000 nan 4.556 nan 0.000 0.296 -9 H C 0.000 175.070 175.328 -0.431 0.000 0.993 -9 H CA 0.000 55.840 56.048 -0.347 0.000 1.023 -9 H CB 0.000 29.648 29.762 -0.190 0.000 1.292 -8 H N 2.839 121.526 119.070 -0.638 0.000 2.463 -8 H HA 0.173 4.726 4.556 -0.005 0.000 0.332 -8 H C -0.155 174.706 175.328 -0.778 0.000 1.127 -8 H CA -0.674 55.077 56.048 -0.496 0.000 1.238 -8 H CB 1.200 30.800 29.762 -0.271 0.000 1.478 -8 H HN 0.680 nan 8.280 nan 0.000 0.499 -7 H N 1.462 120.289 119.070 -0.405 0.000 2.964 -7 H HA -0.063 4.490 4.556 -0.005 0.000 0.328 -7 H C 1.328 176.458 175.328 -0.331 0.000 1.030 -7 H CA 0.595 56.429 56.048 -0.356 0.000 1.445 -7 H CB 0.618 30.229 29.762 -0.252 0.000 1.449 -7 H HN 0.800 nan 8.280 nan 0.000 0.581 -6 E N 3.458 123.133 120.200 -0.874 0.000 2.023 -6 E HA -0.338 4.009 4.350 -0.005 0.000 0.196 -6 E C 1.698 178.026 176.600 -0.454 0.000 1.003 -6 E CA 1.473 57.543 56.400 -0.550 0.000 0.809 -6 E CB -0.050 29.506 29.700 -0.239 0.000 0.755 -6 E HN 0.777 nan 8.360 nan 0.000 0.449 -5 N N 0.549 118.918 118.700 -0.553 0.000 2.094 -5 N HA -0.201 4.536 4.740 -0.005 0.000 0.191 -5 N C 1.986 177.408 175.510 -0.147 0.000 1.023 -5 N CA 1.308 54.284 53.050 -0.124 0.000 0.857 -5 N CB -0.360 38.224 38.487 0.162 0.000 1.013 -5 N HN 0.266 nan 8.380 nan 0.000 0.426 -4 L N 0.058 121.033 121.223 -0.413 0.000 2.027 -4 L HA -0.103 4.234 4.340 -0.005 0.000 0.206 -4 L C 2.239 178.875 176.870 -0.390 0.000 1.074 -4 L CA 1.582 56.195 54.840 -0.379 0.000 0.745 -4 L CB -1.311 40.433 42.059 -0.525 0.000 0.898 -4 L HN 0.190 nan 8.230 nan 0.000 0.433 -3 Y N -0.480 119.325 120.300 -0.826 0.000 2.151 -3 Y HA -0.298 4.249 4.550 -0.005 0.000 0.284 -3 Y C 1.804 177.128 175.900 -0.960 0.000 1.166 -3 Y CA 2.001 59.244 58.100 -1.427 0.000 1.163 -3 Y CB -0.325 37.335 38.460 -1.332 0.000 0.974 -3 Y HN 0.247 nan 8.280 nan 0.000 0.511 -2 F N 0.282 120.069 119.950 -0.272 0.000 2.797 -2 F HA 0.094 4.618 4.527 -0.005 0.000 0.302 -2 F C 0.895 176.628 175.800 -0.111 0.000 1.130 -2 F CA -0.354 57.541 58.000 -0.174 0.000 1.387 -2 F CB -0.670 38.294 39.000 -0.061 0.000 1.107 -2 F HN -0.065 nan 8.300 nan 0.000 0.577 -1 Q N 0.847 120.671 119.800 0.041 0.000 2.361 -1 Q HA 0.158 4.495 4.340 -0.005 0.000 0.276 -1 Q C 0.962 177.003 176.000 0.068 0.000 1.022 -1 Q CA 0.301 56.148 55.803 0.074 0.000 0.898 -1 Q CB 0.619 29.411 28.738 0.090 0.000 1.246 -1 Q HN 0.374 nan 8.270 nan 0.000 0.410 3 P HA -0.031 nan 4.420 nan 0.000 0.225 3 P C 0.618 177.791 177.300 -0.211 0.000 1.148 3 P CA 2.069 65.037 63.100 -0.219 0.000 0.779 3 P CB 0.092 31.744 31.700 -0.080 0.000 0.780 4 D N -1.018 119.281 120.400 -0.169 0.000 2.317 4 D HA 0.012 4.649 4.640 -0.005 0.000 0.211 4 D C 0.878 177.098 176.300 -0.133 0.000 0.966 4 D CA 0.482 54.413 54.000 -0.116 0.000 0.876 4 D CB -0.105 40.658 40.800 -0.061 0.000 0.927 4 D HN 0.237 nan 8.370 nan 0.000 0.519 5 L N 0.657 121.736 121.223 -0.240 0.000 2.418 5 L HA 0.264 4.601 4.340 -0.005 0.000 0.265 5 L C 0.042 176.809 176.870 -0.172 0.000 1.143 5 L CA -0.555 54.169 54.840 -0.194 0.000 0.809 5 L CB 1.668 43.552 42.059 -0.292 0.000 1.124 5 L HN -0.306 nan 8.230 nan 0.000 0.456 6 V N 1.245 121.124 119.914 -0.058 0.000 2.409 6 V HA 0.178 4.295 4.120 -0.005 0.000 0.291 6 V C 0.067 176.190 176.094 0.048 0.000 1.020 6 V CA -0.641 61.645 62.300 -0.023 0.000 0.848 6 V CB 1.236 33.040 31.823 -0.031 0.000 0.990 6 V HN 0.649 nan 8.190 nan 0.000 0.430 7 H N 5.135 124.188 119.070 -0.028 0.000 2.899 7 H HA 0.205 4.758 4.556 -0.005 0.000 0.303 7 H C 0.359 175.597 175.328 -0.150 0.000 1.042 7 H CA -0.198 55.780 56.048 -0.116 0.000 1.479 7 H CB 0.977 30.775 29.762 0.060 0.000 1.493 7 H HN 0.625 nan 8.280 nan 0.000 0.534 8 L N 4.718 125.663 121.223 -0.464 0.000 2.529 8 L HA 0.209 4.546 4.340 -0.005 0.000 0.223 8 L C 1.352 177.975 176.870 -0.412 0.000 1.113 8 L CA 0.618 55.261 54.840 -0.328 0.000 0.861 8 L CB 0.050 41.995 42.059 -0.190 0.000 1.012 8 L HN 1.007 nan 8.230 nan 0.000 0.461 9 G N -0.503 107.753 108.800 -0.907 0.000 2.466 9 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.316 9 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.316 9 G C -0.059 174.701 174.900 -0.233 0.000 1.270 9 G CA -0.732 44.008 45.100 -0.600 0.000 0.982 9 G HN 0.273 nan 8.290 nan 0.000 0.506 10 G N -0.692 108.066 108.800 -0.069 0.000 2.527 10 G HA2 0.617 4.574 3.960 -0.005 0.000 0.248 10 G HA3 0.617 4.574 3.960 -0.005 0.000 0.248 10 G C 1.374 176.318 174.900 0.074 0.000 1.231 10 G CA 1.028 46.135 45.100 0.011 0.000 0.838 10 G HN 2.052 nan 8.290 nan 0.000 0.570 11 A N 0.964 123.837 122.820 0.088 0.000 2.131 11 A HA -0.095 4.223 4.320 -0.005 0.000 0.220 11 A C 2.080 179.775 177.584 0.184 0.000 1.158 11 A CA 1.931 54.059 52.037 0.152 0.000 0.665 11 A CB -0.379 18.683 19.000 0.104 0.000 0.795 11 A HN 0.795 nan 8.150 nan 0.000 0.460 12 D N 0.582 121.056 120.400 0.124 0.000 2.190 12 D HA -0.249 4.388 4.640 -0.005 0.000 0.200 12 D C 1.433 177.776 176.300 0.071 0.000 0.992 12 D CA 1.650 55.716 54.000 0.109 0.000 0.854 12 D CB -0.498 40.326 40.800 0.040 0.000 0.936 12 D HN 0.516 nan 8.370 nan 0.000 0.462 13 K N -0.713 119.697 120.400 0.017 0.000 2.362 13 K HA -0.102 4.215 4.320 -0.005 0.000 0.200 13 K C 0.506 176.840 176.600 -0.443 0.000 1.046 13 K CA 0.680 56.845 56.287 -0.203 0.000 0.952 13 K CB -0.061 32.276 32.500 -0.272 0.000 0.753 13 K HN 0.322 nan 8.250 nan 0.000 0.466 14 Y N -0.948 119.373 120.300 0.035 0.000 2.734 14 Y HA 0.108 4.655 4.550 -0.005 0.000 0.278 14 Y C 0.973 176.905 175.900 0.053 0.000 1.108 14 Y CA -1.001 57.115 58.100 0.027 0.000 1.211 14 Y CB -0.206 38.247 38.460 -0.013 0.000 1.182 14 Y HN -0.033 nan 8.280 nan 0.000 0.547 15 F N 1.405 121.372 119.950 0.030 0.000 2.091 15 F HA -0.259 4.265 4.527 -0.004 0.000 0.299 15 F C 1.982 177.794 175.800 0.020 0.000 1.103 15 F CA 2.052 60.066 58.000 0.022 0.000 1.228 15 F CB 0.212 39.213 39.000 0.001 0.000 0.984 15 F HN 0.075 nan 8.300 nan 0.000 0.477 16 E N 0.297 120.494 120.200 -0.006 0.000 2.110 16 E HA -0.210 4.137 4.350 -0.005 0.000 0.193 16 E C 2.003 178.520 176.600 -0.139 0.000 0.988 16 E CA 1.633 57.963 56.400 -0.118 0.000 0.804 16 E CB -0.340 29.388 29.700 0.046 0.000 0.745 16 E HN 0.565 nan 8.360 nan 0.000 0.458 17 E N 0.700 120.877 120.200 -0.038 0.000 2.072 17 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 17 E C 2.114 178.667 176.600 -0.079 0.000 0.985 17 E CA 0.618 57.010 56.400 -0.013 0.000 0.801 17 E CB -0.107 29.646 29.700 0.089 0.000 0.750 17 E HN 0.173 nan 8.360 nan 0.000 0.452 18 I N 0.468 120.971 120.570 -0.111 0.000 2.226 18 I HA -0.195 3.972 4.170 -0.005 0.000 0.245 18 I C 2.322 178.268 176.117 -0.284 0.000 1.100 18 I CA 0.852 62.052 61.300 -0.167 0.000 1.374 18 I CB -0.970 36.951 38.000 -0.133 0.000 1.057 18 I HN 0.192 nan 8.210 nan 0.000 0.413 19 L N 1.345 122.308 121.223 -0.434 0.000 2.042 19 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 19 L C 2.516 179.239 176.870 -0.246 0.000 1.076 19 L CA 2.005 56.580 54.840 -0.441 0.000 0.749 19 L CB -0.698 40.980 42.059 -0.636 0.000 0.893 19 L HN 0.174 nan 8.230 nan 0.000 0.432 20 E N -0.158 119.935 120.200 -0.179 0.000 2.110 20 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 20 E C 2.028 178.579 176.600 -0.082 0.000 0.988 20 E CA 1.857 58.199 56.400 -0.097 0.000 0.804 20 E CB -0.357 29.305 29.700 -0.064 0.000 0.745 20 E HN 0.644 nan 8.360 nan 0.000 0.458 21 I N 0.040 120.548 120.570 -0.102 0.000 2.163 21 I HA -0.217 3.950 4.170 -0.005 0.000 0.240 21 I C 2.411 178.468 176.117 -0.101 0.000 1.081 21 I CA 1.282 62.533 61.300 -0.083 0.000 1.353 21 I CB -0.455 37.498 38.000 -0.079 0.000 1.054 21 I HN 0.154 nan 8.210 nan 0.000 0.407 22 V N -1.470 118.320 119.914 -0.208 0.000 2.548 22 V HA -0.080 4.037 4.120 -0.005 0.000 0.249 22 V C 1.680 177.724 176.094 -0.083 0.000 1.055 22 V CA 1.676 63.790 62.300 -0.310 0.000 1.065 22 V CB -0.881 30.405 31.823 -0.895 0.000 0.681 22 V HN 0.359 nan 8.190 nan 0.000 0.462 23 N N 0.755 119.427 118.700 -0.047 0.000 2.501 23 N HA 0.045 4.782 4.740 -0.005 0.000 0.195 23 N C 1.253 176.817 175.510 0.090 0.000 1.213 23 N CA 0.247 53.362 53.050 0.109 0.000 0.864 23 N CB -0.221 38.315 38.487 0.080 0.000 0.999 23 N HN 0.485 nan 8.380 nan 0.000 0.454 24 K N 0.392 120.830 120.400 0.063 0.000 2.515 24 K HA 0.017 4.334 4.320 -0.005 0.000 0.196 24 K C 0.889 177.547 176.600 0.097 0.000 1.038 24 K CA -0.137 56.188 56.287 0.063 0.000 0.967 24 K CB -0.042 32.481 32.500 0.038 0.000 0.780 24 K HN 0.346 nan 8.250 nan 0.000 0.483 25 I N 2.819 123.480 120.570 0.152 0.000 2.845 25 I HA -0.159 4.008 4.170 -0.005 0.000 0.296 25 I C 0.377 176.575 176.117 0.134 0.000 1.216 25 I CA 0.511 61.910 61.300 0.164 0.000 1.438 25 I CB 0.361 38.495 38.000 0.223 0.000 1.342 25 I HN 0.132 nan 8.210 nan 0.000 0.577 26 K N 6.457 126.943 120.400 0.143 0.000 2.400 26 K HA 0.554 4.871 4.320 -0.005 0.000 0.246 26 K C 0.379 177.073 176.600 0.157 0.000 0.995 26 K CA -0.788 55.571 56.287 0.120 0.000 0.840 26 K CB 2.184 34.735 32.500 0.086 0.000 1.293 26 K HN 0.702 nan 8.250 nan 0.000 0.445 27 L N -1.685 119.560 121.223 0.037 0.000 3.417 27 L HA -0.347 3.990 4.340 -0.005 0.000 0.368 27 L C 1.218 177.946 176.870 -0.238 0.000 0.810 27 L CA 1.644 56.404 54.840 -0.134 0.000 3.108 27 L CB -1.292 40.627 42.059 -0.234 0.000 0.687 27 L HN 0.697 nan 8.230 nan 0.000 0.756 28 F N 0.423 120.360 119.950 -0.022 0.000 2.765 28 F HA 0.484 5.007 4.527 -0.006 0.000 0.302 28 F C 1.373 177.137 175.800 -0.059 0.000 1.111 28 F CA 0.904 58.880 58.000 -0.040 0.000 1.359 28 F CB 0.931 39.902 39.000 -0.049 0.000 1.097 28 F HN 0.300 nan 8.300 nan 0.000 0.577 29 G N 0.555 109.403 108.800 0.080 0.000 2.742 29 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.686 29 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.686 29 G C -1.417 173.483 174.900 0.000 0.000 1.220 29 G CA -1.308 43.806 45.100 0.024 0.000 0.783 29 G HN -0.097 nan 8.290 nan 0.000 0.646 30 D N 0.014 120.428 120.400 0.023 0.000 2.354 30 D HA 0.546 5.183 4.640 -0.005 0.000 0.247 30 D C 0.533 176.861 176.300 0.046 0.000 1.138 30 D CA 0.187 54.234 54.000 0.077 0.000 0.958 30 D CB 0.564 41.429 40.800 0.109 0.000 1.144 30 D HN 0.171 nan 8.370 nan 0.000 0.458 31 F N 0.688 120.663 119.950 0.042 0.000 2.443 31 F HA 0.081 4.605 4.527 -0.005 0.000 0.353 31 F C 1.543 177.378 175.800 0.058 0.000 1.101 31 F CA -0.510 57.519 58.000 0.048 0.000 1.226 31 F CB 0.546 39.571 39.000 0.041 0.000 1.140 31 F HN 0.057 nan 8.300 nan 0.000 0.557 32 S N 2.101 117.942 115.700 0.235 0.000 2.600 32 S HA 0.123 4.590 4.470 -0.005 0.000 0.265 32 S C 0.986 175.729 174.600 0.239 0.000 1.325 32 S CA -0.849 57.463 58.200 0.187 0.000 1.002 32 S CB 0.703 63.983 63.200 0.133 0.000 0.921 32 S HN 0.611 nan 8.310 nan 0.000 0.554 33 N N 1.295 120.135 118.700 0.233 0.000 2.166 33 N HA -0.090 4.647 4.740 -0.005 0.000 0.186 33 N C 1.575 177.279 175.510 0.324 0.000 1.019 33 N CA 1.448 54.712 53.050 0.355 0.000 0.856 33 N CB -0.546 38.148 38.487 0.345 0.000 0.993 33 N HN 0.779 nan 8.380 nan 0.000 0.426 34 E N 0.851 121.171 120.200 0.201 0.000 2.085 34 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 34 E C 1.646 178.385 176.600 0.233 0.000 0.994 34 E CA 0.946 57.445 56.400 0.166 0.000 0.801 34 E CB -0.032 29.730 29.700 0.105 0.000 0.743 34 E HN 0.489 nan 8.360 nan 0.000 0.453 35 E N 0.121 120.468 120.200 0.246 0.000 2.051 35 E HA -0.171 4.176 4.350 -0.005 0.000 0.192 35 E C 2.189 179.002 176.600 0.356 0.000 0.991 35 E CA 1.202 57.784 56.400 0.303 0.000 0.799 35 E CB 0.068 29.962 29.700 0.325 0.000 0.748 35 E HN 0.071 nan 8.360 nan 0.000 0.449 36 V N 1.405 121.512 119.914 0.321 0.000 2.407 36 V HA -0.234 3.883 4.120 -0.005 0.000 0.248 36 V C 2.269 178.578 176.094 0.359 0.000 1.055 36 V CA 1.444 63.875 62.300 0.218 0.000 1.049 36 V CB -0.482 31.352 31.823 0.018 0.000 0.662 36 V HN 0.209 nan 8.190 nan 0.000 0.455 37 R N -0.750 120.036 120.500 0.477 0.000 2.083 37 R HA -0.204 4.133 4.340 -0.005 0.000 0.237 37 R C 2.235 178.701 176.300 0.278 0.000 1.137 37 R CA 2.100 58.400 56.100 0.333 0.000 0.951 37 R CB -0.887 29.498 30.300 0.142 0.000 0.851 37 R HN 0.630 nan 8.270 nan 0.000 0.434 38 Y N 1.497 121.913 120.300 0.194 0.000 2.145 38 Y HA -0.229 4.318 4.550 -0.005 0.000 0.286 38 Y C 2.278 178.362 175.900 0.308 0.000 1.145 38 Y CA 1.426 59.655 58.100 0.214 0.000 1.148 38 Y CB -0.501 38.078 38.460 0.199 0.000 0.981 38 Y HN -0.019 nan 8.280 nan 0.000 0.507 39 L N -0.057 121.334 121.223 0.280 0.000 2.043 39 L HA -0.268 4.069 4.340 -0.005 0.000 0.212 39 L C 2.345 179.319 176.870 0.174 0.000 1.075 39 L CA 2.030 56.973 54.840 0.172 0.000 0.752 39 L CB -1.252 40.872 42.059 0.108 0.000 0.891 39 L HN 0.435 nan 8.230 nan 0.000 0.432 40 C N -0.414 118.977 119.300 0.152 0.000 2.410 40 C HA -0.147 4.311 4.460 -0.005 0.000 0.281 40 C C 3.126 178.170 174.990 0.090 0.000 1.318 40 C CA 1.092 60.189 59.018 0.131 0.000 1.776 40 C CB -1.625 26.221 27.740 0.176 0.000 1.942 40 C HN 0.832 nan 8.230 nan 0.000 0.508 41 S N -1.314 114.408 115.700 0.036 0.000 2.474 41 S HA -0.047 4.420 4.470 -0.005 0.000 0.235 41 S C 0.485 174.987 174.600 -0.163 0.000 0.997 41 S CA 0.660 58.798 58.200 -0.104 0.000 0.949 41 S CB -0.458 62.592 63.200 -0.249 0.000 0.766 41 S HN 0.631 nan 8.310 nan 0.000 0.517 45 C N 1.361 120.440 119.300 -0.368 0.000 2.456 45 C HA 0.873 5.330 4.460 -0.005 0.000 0.325 45 C C -0.925 173.532 174.990 -0.888 0.000 1.217 45 C CA -0.515 58.203 59.018 -0.501 0.000 1.687 45 C CB 0.387 27.834 27.740 -0.489 0.000 2.270 45 C HN 0.676 nan 8.230 nan 0.000 0.499 46 Y N 0.381 120.335 120.300 -0.577 0.000 2.553 46 Y HA 0.649 5.196 4.550 -0.005 0.000 0.347 46 Y C 0.197 175.716 175.900 -0.634 0.000 1.019 46 Y CA -0.719 57.021 58.100 -0.600 0.000 1.032 46 Y CB 1.362 39.372 38.460 -0.751 0.000 1.284 46 Y HN 0.774 nan 8.280 nan 0.000 0.466 47 A N 1.432 124.137 122.820 -0.190 0.000 2.288 47 A HA 0.865 5.182 4.320 -0.005 0.000 0.320 47 A C -0.734 176.848 177.584 -0.004 0.000 1.217 47 A CA -0.415 51.562 52.037 -0.099 0.000 0.840 47 A CB 0.163 19.126 19.000 -0.062 0.000 1.179 47 A HN 0.836 nan 8.150 nan 0.000 0.504 48 A N 4.409 127.288 122.820 0.099 0.000 2.324 48 A HA 0.892 5.209 4.320 -0.005 0.000 0.330 48 A C -2.600 175.028 177.584 0.073 0.000 1.165 48 A CA -1.850 50.271 52.037 0.140 0.000 0.813 48 A CB 0.748 19.922 19.000 0.291 0.000 1.197 48 A HN 0.635 nan 8.150 nan 0.000 0.484 49 P HA 0.253 nan 4.420 nan 0.000 0.276 49 P C -0.481 176.833 177.300 0.025 0.000 1.261 49 P CA -0.568 62.545 63.100 0.022 0.000 0.800 49 P CB 0.559 32.263 31.700 0.006 0.000 1.066 50 R N 0.698 121.208 120.500 0.016 0.000 2.698 50 R HA 0.004 4.341 4.340 -0.005 0.000 0.266 50 R C -0.292 176.012 176.300 0.007 0.000 1.026 50 R CA 0.207 56.314 56.100 0.012 0.000 1.102 50 R CB -0.641 29.664 30.300 0.008 0.000 0.978 50 R HN 0.429 nan 8.270 nan 0.000 0.436 51 D N -0.864 119.538 120.400 0.004 0.000 2.978 51 D HA -0.204 4.433 4.640 -0.005 0.000 0.205 51 D C -0.073 176.226 176.300 -0.002 0.000 1.093 51 D CA 1.134 55.133 54.000 -0.001 0.000 1.006 51 D CB -1.785 39.014 40.800 -0.003 0.000 1.116 51 D HN 0.656 nan 8.370 nan 0.000 0.419 52 C N 1.823 121.126 119.300 0.005 0.000 2.633 52 C HA 0.085 4.542 4.460 -0.005 0.000 0.415 52 C C 1.246 176.230 174.990 -0.009 0.000 1.393 52 C CA 0.068 59.090 59.018 0.006 0.000 1.700 52 C CB -0.485 27.272 27.740 0.029 0.000 2.541 52 C HN 0.218 nan 8.230 nan 0.000 0.603 53 Q N 4.944 124.737 119.800 -0.013 0.000 2.452 53 Q HA 0.208 4.545 4.340 -0.005 0.000 0.230 53 Q C 0.829 176.807 176.000 -0.037 0.000 1.180 53 Q CA -0.157 55.630 55.803 -0.026 0.000 0.914 53 Q CB 0.330 29.056 28.738 -0.019 0.000 1.408 53 Q HN 0.901 nan 8.270 nan 0.000 0.520 54 L N 2.938 124.117 121.223 -0.074 0.000 2.046 54 L HA -0.057 4.280 4.340 -0.005 0.000 0.208 54 L C 0.405 177.209 176.870 -0.111 0.000 1.077 54 L CA 0.997 55.754 54.840 -0.138 0.000 0.747 54 L CB -0.143 41.761 42.059 -0.259 0.000 0.896 54 L HN 0.525 nan 8.230 nan 0.000 0.432 55 L N -1.238 119.920 121.223 -0.108 0.000 2.401 55 L HA 0.438 4.775 4.340 -0.005 0.000 0.266 55 L C -0.819 176.007 176.870 -0.073 0.000 0.991 55 L CA -0.394 54.383 54.840 -0.105 0.000 0.818 55 L CB 2.269 44.232 42.059 -0.160 0.000 1.321 55 L HN -0.238 nan 8.230 nan 0.000 0.413 56 T N 0.681 115.202 114.554 -0.055 0.000 2.809 56 T HA 0.182 4.529 4.350 -0.005 0.000 0.284 56 T C -0.386 174.287 174.700 -0.045 0.000 0.992 56 T CA -0.500 61.576 62.100 -0.040 0.000 0.957 56 T CB 1.665 70.522 68.868 -0.018 0.000 0.942 56 T HN 0.530 nan 8.240 nan 0.000 0.439 57 E N 1.580 121.753 120.200 -0.045 0.000 2.529 57 E HA 0.234 4.581 4.350 -0.005 0.000 0.259 57 E C 1.291 177.872 176.600 -0.032 0.000 0.966 57 E CA 1.293 57.667 56.400 -0.043 0.000 0.937 57 E CB -0.039 29.637 29.700 -0.039 0.000 0.923 57 E HN 0.988 nan 8.360 nan 0.000 0.468 58 G N 3.824 112.605 108.800 -0.032 0.000 2.217 58 G HA2 -0.233 3.725 3.960 -0.005 0.000 0.246 58 G HA3 -0.233 3.725 3.960 -0.005 0.000 0.246 58 G C -0.001 174.890 174.900 -0.016 0.000 0.990 58 G CA 0.192 45.280 45.100 -0.021 0.000 0.627 58 G HN 0.638 nan 8.290 nan 0.000 0.522 59 D N 2.027 122.416 120.400 -0.018 0.000 2.344 59 D HA 0.487 5.124 4.640 -0.005 0.000 0.244 59 D C -1.826 174.472 176.300 -0.003 0.000 1.134 59 D CA -1.202 52.796 54.000 -0.003 0.000 0.930 59 D CB 1.105 41.907 40.800 0.003 0.000 1.175 59 D HN 0.173 nan 8.370 nan 0.000 0.437 60 P HA 0.262 nan 4.420 nan 0.000 0.276 60 P C -0.485 176.840 177.300 0.041 0.000 1.235 60 P CA -0.475 62.646 63.100 0.035 0.000 0.772 60 P CB 0.850 32.586 31.700 0.060 0.000 0.871 61 G N 1.977 110.777 108.800 0.001 0.000 2.687 61 G HA2 0.509 4.466 3.960 -0.005 0.000 0.301 61 G HA3 0.509 4.466 3.960 -0.005 0.000 0.301 61 G C -0.667 174.229 174.900 -0.007 0.000 1.416 61 G CA -0.590 44.466 45.100 -0.073 0.000 1.005 61 G HN 0.504 nan 8.290 nan 0.000 0.509 62 D N -0.297 120.182 120.400 0.131 0.000 2.673 62 D HA 0.184 4.821 4.640 -0.005 0.000 0.278 62 D C -0.403 175.986 176.300 0.149 0.000 1.393 62 D CA -0.454 53.630 54.000 0.140 0.000 0.805 62 D CB -0.354 40.576 40.800 0.216 0.000 1.110 62 D HN 0.505 nan 8.370 nan 0.000 0.476 63 Y N -0.865 119.402 120.300 -0.054 0.000 2.581 63 Y HA 0.675 5.223 4.550 -0.004 0.000 0.337 63 Y C -1.687 174.169 175.900 -0.074 0.000 1.108 63 Y CA -1.835 56.191 58.100 -0.124 0.000 1.033 63 Y CB 0.673 39.024 38.460 -0.181 0.000 1.318 63 Y HN -0.087 nan 8.280 nan 0.000 0.459 64 L N 1.075 122.314 121.223 0.028 0.000 2.301 64 L HA 0.885 5.222 4.340 -0.005 0.000 0.264 64 L C -1.541 175.378 176.870 0.082 0.000 1.016 64 L CA -1.542 53.277 54.840 -0.035 0.000 0.821 64 L CB 1.867 43.894 42.059 -0.053 0.000 1.346 64 L HN 0.726 nan 8.230 nan 0.000 0.429 65 L N 1.797 123.031 121.223 0.019 0.000 2.362 65 L HA 0.533 4.870 4.340 -0.005 0.000 0.275 65 L C -1.165 175.737 176.870 0.053 0.000 0.998 65 L CA -0.678 54.203 54.840 0.068 0.000 0.820 65 L CB 1.904 43.892 42.059 -0.118 0.000 1.270 65 L HN 0.463 nan 8.230 nan 0.000 0.415 66 L N 4.543 125.832 121.223 0.109 0.000 2.262 66 L HA 0.361 4.698 4.340 -0.005 0.000 0.288 66 L C -0.024 176.903 176.870 0.094 0.000 1.035 66 L CA -0.211 54.666 54.840 0.062 0.000 0.820 66 L CB 1.057 43.139 42.059 0.038 0.000 1.204 66 L HN 0.332 nan 8.230 nan 0.000 0.424 67 I N 5.303 125.908 120.570 0.058 0.000 2.436 67 I HA 0.031 4.198 4.170 -0.005 0.000 0.289 67 I C 1.223 177.366 176.117 0.044 0.000 1.083 67 I CA 0.296 61.639 61.300 0.072 0.000 1.372 67 I CB 0.552 38.572 38.000 0.033 0.000 1.408 67 I HN 0.657 nan 8.210 nan 0.000 0.516 68 L N 4.869 126.116 121.223 0.040 0.000 2.202 68 L HA 0.051 4.388 4.340 -0.005 0.000 0.205 68 L C 0.916 177.798 176.870 0.021 0.000 1.083 68 L CA 0.766 55.609 54.840 0.005 0.000 0.790 68 L CB -0.228 41.785 42.059 -0.076 0.000 0.942 68 L HN 0.797 nan 8.230 nan 0.000 0.452 69 T N -3.003 111.568 114.554 0.028 0.000 2.853 69 T HA 0.688 5.035 4.350 -0.005 0.000 0.311 69 T C -0.275 174.449 174.700 0.039 0.000 1.307 69 T CA -0.194 61.925 62.100 0.032 0.000 1.019 69 T CB 2.287 71.175 68.868 0.032 0.000 1.264 69 T HN 0.392 nan 8.240 nan 0.000 0.497 70 G N 0.567 109.385 108.800 0.031 0.000 2.396 70 G HA2 0.309 4.266 3.960 -0.005 0.000 0.254 70 G HA3 0.309 4.266 3.960 -0.005 0.000 0.254 70 G C -1.247 173.665 174.900 0.020 0.000 1.248 70 G CA -0.103 45.015 45.100 0.030 0.000 1.033 70 G HN 1.107 nan 8.290 nan 0.000 0.502 71 E N -1.667 118.542 120.200 0.015 0.000 2.352 71 E HA 0.600 4.947 4.350 -0.005 0.000 0.280 71 E C -1.499 175.100 176.600 -0.003 0.000 0.930 71 E CA -0.799 55.604 56.400 0.004 0.000 0.765 71 E CB 2.439 32.141 29.700 0.003 0.000 1.219 71 E HN 0.872 nan 8.360 nan 0.000 0.434 72 V N 3.541 123.446 119.914 -0.014 0.000 2.668 72 V HA 0.386 4.503 4.120 -0.005 0.000 0.304 72 V C -0.844 175.232 176.094 -0.030 0.000 1.071 72 V CA -1.125 61.159 62.300 -0.026 0.000 0.894 72 V CB 2.023 33.822 31.823 -0.041 0.000 1.008 72 V HN 0.627 nan 8.190 nan 0.000 0.425 73 N N 2.614 121.296 118.700 -0.031 0.000 2.434 73 N HA 0.459 5.196 4.740 -0.005 0.000 0.272 73 N C -0.564 174.921 175.510 -0.042 0.000 1.040 73 N CA -0.253 52.778 53.050 -0.031 0.000 0.956 73 N CB 2.218 40.690 38.487 -0.025 0.000 1.108 73 N HN 0.432 nan 8.380 nan 0.000 0.481 74 V N 4.319 124.206 119.914 -0.045 0.000 2.348 74 V HA 0.396 4.514 4.120 -0.005 0.000 0.270 74 V C 0.612 176.678 176.094 -0.045 0.000 1.037 74 V CA -0.684 61.584 62.300 -0.053 0.000 0.872 74 V CB 0.133 31.919 31.823 -0.061 0.000 1.002 74 V HN 0.500 nan 8.190 nan 0.000 0.464 75 I N 2.259 122.802 120.570 -0.045 0.000 2.569 75 I HA 0.881 5.048 4.170 -0.005 0.000 0.296 75 I C -0.799 175.295 176.117 -0.038 0.000 1.028 75 I CA -0.955 60.323 61.300 -0.037 0.000 1.082 75 I CB 2.162 40.143 38.000 -0.030 0.000 1.264 75 I HN 0.587 nan 8.210 nan 0.000 0.429 76 K N 3.247 123.627 120.400 -0.033 0.000 2.498 76 K HA 0.298 4.615 4.320 -0.005 0.000 0.254 76 K C -1.468 175.117 176.600 -0.025 0.000 0.933 76 K CA -0.554 55.714 56.287 -0.032 0.000 0.806 76 K CB 1.978 34.456 32.500 -0.037 0.000 1.301 76 K HN 0.695 nan 8.250 nan 0.000 0.432 77 D N 4.351 124.737 120.400 -0.023 0.000 2.374 77 D HA 0.182 4.819 4.640 -0.005 0.000 0.240 77 D C -0.573 175.718 176.300 -0.015 0.000 1.229 77 D CA -0.125 53.864 54.000 -0.017 0.000 0.895 77 D CB 0.108 40.899 40.800 -0.016 0.000 1.046 77 D HN 0.453 nan 8.370 nan 0.000 0.498 78 I N 5.668 126.230 120.570 -0.013 0.000 2.301 78 I HA 0.178 4.346 4.170 -0.005 0.000 0.292 78 I C -1.856 174.256 176.117 -0.007 0.000 1.046 78 I CA -1.991 59.303 61.300 -0.010 0.000 1.282 78 I CB 1.070 39.065 38.000 -0.009 0.000 1.409 78 I HN 0.143 nan 8.210 nan 0.000 0.484 79 P HA -0.017 nan 4.420 nan 0.000 0.261 79 P C 0.728 178.026 177.300 -0.003 0.000 1.173 79 P CA 1.401 64.499 63.100 -0.004 0.000 0.760 79 P CB 0.285 31.983 31.700 -0.003 0.000 0.783 80 N N 1.824 120.523 118.700 -0.003 0.000 2.430 80 N HA -0.300 4.437 4.740 -0.005 0.000 0.206 80 N C 1.327 176.835 175.510 -0.002 0.000 1.257 80 N CA 1.862 54.910 53.050 -0.002 0.000 2.683 80 N CB -2.313 36.173 38.487 -0.001 0.000 0.842 80 N HN 0.501 nan 8.380 nan 0.000 0.455 81 K N 0.178 120.577 120.400 -0.003 0.000 2.137 81 K HA 0.436 4.753 4.320 -0.005 0.000 0.202 81 K C 1.535 178.132 176.600 -0.005 0.000 1.052 81 K CA 1.035 57.320 56.287 -0.003 0.000 0.961 81 K CB 0.096 32.594 32.500 -0.003 0.000 0.741 81 K HN 1.619 nan 8.250 nan 0.000 0.452 82 G N 1.019 109.815 108.800 -0.006 0.000 2.472 82 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.205 82 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.205 82 G C -0.896 173.998 174.900 -0.010 0.000 1.270 82 G CA -0.828 44.268 45.100 -0.007 0.000 0.974 82 G HN 0.006 nan 8.290 nan 0.000 0.542 83 I N 2.071 122.635 120.570 -0.010 0.000 2.379 83 I HA 0.347 4.514 4.170 -0.005 0.000 0.290 83 I C 0.653 176.762 176.117 -0.013 0.000 1.063 83 I CA 0.582 61.874 61.300 -0.013 0.000 1.351 83 I CB 0.532 38.524 38.000 -0.013 0.000 1.410 83 I HN 0.501 nan 8.210 nan 0.000 0.505 84 Q N 3.654 123.445 119.800 -0.015 0.000 2.389 84 Q HA 0.365 4.702 4.340 -0.005 0.000 0.277 84 Q C -0.703 175.286 176.000 -0.018 0.000 1.082 84 Q CA -0.763 55.031 55.803 -0.014 0.000 0.810 84 Q CB 2.846 31.577 28.738 -0.012 0.000 1.374 84 Q HN 0.481 nan 8.270 nan 0.000 0.422 85 T N 2.622 117.165 114.554 -0.017 0.000 2.752 85 T HA 0.184 4.531 4.350 -0.005 0.000 0.295 85 T C 1.287 175.974 174.700 -0.021 0.000 0.923 85 T CA 0.066 62.154 62.100 -0.020 0.000 1.112 85 T CB -0.079 68.779 68.868 -0.018 0.000 0.884 85 T HN 0.541 nan 8.240 nan 0.000 0.525 86 I N 0.510 121.064 120.570 -0.027 0.000 3.708 86 I HA 0.660 4.827 4.170 -0.005 0.000 0.302 86 I C 0.681 176.780 176.117 -0.031 0.000 1.255 86 I CA -0.341 60.942 61.300 -0.029 0.000 1.362 86 I CB 0.269 38.248 38.000 -0.036 0.000 1.100 86 I HN 0.524 nan 8.210 nan 0.000 0.434 87 A N 1.000 123.800 122.820 -0.034 0.000 2.605 87 A HA 0.725 5.042 4.320 -0.005 0.000 0.294 87 A C -1.431 176.134 177.584 -0.032 0.000 1.062 87 A CA -0.801 51.215 52.037 -0.035 0.000 0.682 87 A CB 1.348 20.319 19.000 -0.048 0.000 1.278 87 A HN 0.178 nan 8.150 nan 0.000 0.410 88 K N 0.586 120.970 120.400 -0.027 0.000 2.378 88 K HA 0.686 5.003 4.320 -0.005 0.000 0.252 88 K C -0.694 175.892 176.600 -0.023 0.000 0.931 88 K CA -0.753 55.519 56.287 -0.024 0.000 0.794 88 K CB 2.451 34.942 32.500 -0.016 0.000 1.181 88 K HN 1.015 nan 8.250 nan 0.000 0.425 89 V N -1.574 118.325 119.914 -0.025 0.000 3.126 89 V HA 0.947 5.064 4.120 -0.005 0.000 0.314 89 V C -0.187 175.898 176.094 -0.015 0.000 1.138 89 V CA -0.467 61.820 62.300 -0.022 0.000 1.034 89 V CB 1.749 33.553 31.823 -0.032 0.000 1.075 89 V HN 0.877 nan 8.190 nan 0.000 0.442 90 G N -0.326 108.468 108.800 -0.009 0.000 3.085 90 G HA2 0.758 4.715 3.960 -0.005 0.000 0.264 90 G HA3 0.758 4.715 3.960 -0.005 0.000 0.264 90 G C -0.141 174.761 174.900 0.003 0.000 1.206 90 G CA -0.464 44.635 45.100 -0.001 0.000 0.809 90 G HN 1.689 nan 8.290 nan 0.000 0.592 91 A N -1.095 121.730 122.820 0.009 0.000 2.567 91 A HA 0.485 4.802 4.320 -0.005 0.000 0.240 91 A C 1.559 179.146 177.584 0.005 0.000 1.053 91 A CA 1.735 53.779 52.037 0.011 0.000 0.755 91 A CB -0.656 18.353 19.000 0.015 0.000 0.978 91 A HN 2.674 nan 8.150 nan 0.000 0.507 92 G N 0.796 109.597 108.800 0.003 0.000 2.213 92 G HA2 0.158 4.115 3.960 -0.005 0.000 0.236 92 G HA3 0.158 4.115 3.960 -0.005 0.000 0.236 92 G C 0.624 175.519 174.900 -0.009 0.000 0.991 92 G CA 0.462 45.559 45.100 -0.006 0.000 0.629 92 G HN 2.203 nan 8.290 nan 0.000 0.517 93 A N -0.121 122.694 122.820 -0.008 0.000 2.332 93 A HA 0.743 5.060 4.320 -0.005 0.000 0.258 93 A C 0.225 177.798 177.584 -0.018 0.000 1.087 93 A CA 0.217 52.244 52.037 -0.016 0.000 0.802 93 A CB 0.380 19.366 19.000 -0.022 0.000 1.042 93 A HN 0.832 nan 8.150 nan 0.000 0.489 94 I N 1.669 122.222 120.570 -0.027 0.000 2.406 94 I HA 0.471 4.638 4.170 -0.005 0.000 0.290 94 I C -0.246 175.838 176.117 -0.054 0.000 0.999 94 I CA -0.293 60.987 61.300 -0.032 0.000 1.124 94 I CB 1.465 39.449 38.000 -0.028 0.000 1.289 94 I HN 0.677 nan 8.210 nan 0.000 0.441 95 I N 1.413 121.941 120.570 -0.070 0.000 2.934 95 I HA 0.867 5.034 4.170 -0.005 0.000 0.306 95 I C 0.692 176.732 176.117 -0.129 0.000 1.110 95 I CA -0.693 60.546 61.300 -0.101 0.000 1.019 95 I CB 2.221 40.153 38.000 -0.114 0.000 1.227 95 I HN 0.738 nan 8.210 nan 0.000 0.434 96 G N 1.999 110.707 108.800 -0.154 0.000 2.143 96 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.249 96 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.249 96 G C 0.158 174.958 174.900 -0.167 0.000 0.981 96 G CA 0.416 45.395 45.100 -0.202 0.000 0.665 96 G HN 1.118 nan 8.290 nan 0.000 0.528 102 D N 1.107 121.495 120.400 -0.020 0.000 2.474 102 D HA 0.371 5.008 4.640 -0.005 0.000 0.213 102 D C 0.952 177.255 176.300 0.004 0.000 1.120 102 D CA 0.655 54.653 54.000 -0.002 0.000 0.836 102 D CB 0.720 41.519 40.800 -0.003 0.000 1.019 102 D HN 0.381 nan 8.370 nan 0.000 0.507 106 R N 0.732 121.195 120.500 -0.062 0.000 2.523 106 R HA 0.143 4.480 4.340 -0.005 0.000 0.281 106 R C 1.216 177.475 176.300 -0.068 0.000 0.969 106 R CA 0.891 56.942 56.100 -0.083 0.000 1.093 106 R CB -0.186 30.058 30.300 -0.093 0.000 0.917 106 R HN 0.732 nan 8.270 nan 0.000 0.408 107 S N 0.744 116.398 115.700 -0.076 0.000 2.489 107 S HA 0.183 4.650 4.470 -0.005 0.000 0.228 107 S C 0.730 175.290 174.600 -0.066 0.000 0.995 107 S CA 0.323 58.483 58.200 -0.068 0.000 0.934 107 S CB 0.364 63.517 63.200 -0.079 0.000 0.771 107 S HN 0.753 nan 8.310 nan 0.000 0.522 108 A N 0.294 123.070 122.820 -0.072 0.000 2.610 108 A HA 0.725 5.042 4.320 -0.005 0.000 0.291 108 A C -0.654 176.888 177.584 -0.070 0.000 1.086 108 A CA -0.715 51.282 52.037 -0.067 0.000 0.677 108 A CB 0.833 19.790 19.000 -0.072 0.000 1.278 108 A HN 0.162 nan 8.150 nan 0.000 0.414 109 S N -0.746 114.918 115.700 -0.060 0.000 2.616 109 S HA 0.590 5.057 4.470 -0.005 0.000 0.277 109 S C -0.654 173.905 174.600 -0.068 0.000 1.234 109 S CA -0.283 57.881 58.200 -0.061 0.000 1.028 109 S CB 0.879 64.052 63.200 -0.045 0.000 0.988 109 S HN 0.821 nan 8.310 nan 0.000 0.522 110 C N 2.864 122.118 119.300 -0.077 0.000 2.381 110 C HA 0.648 5.105 4.460 -0.005 0.000 0.328 110 C C -0.408 174.538 174.990 -0.074 0.000 1.190 110 C CA -0.717 58.251 59.018 -0.083 0.000 1.369 110 C CB 0.199 27.872 27.740 -0.112 0.000 2.029 110 C HN 0.625 nan 8.230 nan 0.000 0.448 111 V N 3.188 123.069 119.914 -0.055 0.000 2.487 111 V HA 0.669 4.786 4.120 -0.005 0.000 0.298 111 V C 0.484 176.559 176.094 -0.032 0.000 1.028 111 V CA -0.387 61.888 62.300 -0.040 0.000 0.860 111 V CB 1.719 33.524 31.823 -0.030 0.000 0.991 111 V HN 1.003 nan 8.190 nan 0.000 0.427 112 A N 3.350 126.157 122.820 -0.022 0.000 2.444 112 A HA 0.418 4.735 4.320 -0.005 0.000 0.273 112 A C 1.270 178.852 177.584 -0.002 0.000 1.136 112 A CA 0.433 52.467 52.037 -0.005 0.000 0.799 112 A CB 0.229 19.239 19.000 0.017 0.000 1.081 112 A HN 1.182 nan 8.150 nan 0.000 0.509 113 S N 2.612 118.311 115.700 -0.003 0.000 2.503 113 S HA 0.277 4.744 4.470 -0.005 0.000 0.217 113 S C 0.440 175.043 174.600 0.004 0.000 0.999 113 S CA 0.109 58.308 58.200 -0.001 0.000 0.914 113 S CB -0.318 62.879 63.200 -0.004 0.000 0.782 113 S HN 0.550 nan 8.310 nan 0.000 0.520 114 L N 0.987 122.215 121.223 0.009 0.000 2.309 114 L HA 0.569 4.906 4.340 -0.005 0.000 0.261 114 L C -2.885 173.998 176.870 0.022 0.000 1.021 114 L CA -3.089 51.759 54.840 0.013 0.000 0.823 114 L CB 1.853 43.920 42.059 0.013 0.000 1.366 114 L HN -0.166 nan 8.230 nan 0.000 0.423 115 P HA 0.064 nan 4.420 nan 0.000 0.264 115 P C -1.081 176.246 177.300 0.045 0.000 1.193 115 P CA 0.203 63.323 63.100 0.033 0.000 0.763 115 P CB 0.460 32.174 31.700 0.024 0.000 0.810 116 T N 2.850 117.449 114.554 0.075 0.000 2.881 116 T HA 0.339 4.686 4.350 -0.005 0.000 0.290 116 T C -0.864 173.935 174.700 0.164 0.000 1.000 116 T CA -0.540 61.626 62.100 0.109 0.000 0.978 116 T CB 0.946 69.883 68.868 0.115 0.000 0.997 116 T HN 0.202 nan 8.240 nan 0.000 0.443 117 D N 2.578 123.039 120.400 0.101 0.000 2.185 117 D HA 0.709 5.347 4.640 -0.005 0.000 0.247 117 D C -0.488 175.862 176.300 0.083 0.000 1.027 117 D CA -0.213 53.782 54.000 -0.009 0.000 0.861 117 D CB 1.311 42.031 40.800 -0.134 0.000 1.202 117 D HN 0.505 nan 8.370 nan 0.000 0.453 118 F N -0.960 118.952 119.950 -0.064 0.000 2.654 118 F HA 0.764 5.288 4.527 -0.004 0.000 0.308 118 F C -1.365 174.436 175.800 0.003 0.000 1.108 118 F CA -1.437 56.548 58.000 -0.025 0.000 0.957 118 F CB 0.890 39.911 39.000 0.035 0.000 1.309 118 F HN 0.305 nan 8.300 nan 0.000 0.446 119 A N 1.679 124.616 122.820 0.194 0.000 2.312 119 A HA 0.815 5.132 4.320 -0.005 0.000 0.328 119 A C -1.310 176.472 177.584 0.331 0.000 1.158 119 A CA -0.873 51.258 52.037 0.157 0.000 0.821 119 A CB 1.407 20.444 19.000 0.062 0.000 1.170 119 A HN 0.841 nan 8.150 nan 0.000 0.490 120 V N 2.538 122.647 119.914 0.324 0.000 2.409 120 V HA 0.421 4.538 4.120 -0.005 0.000 0.291 120 V C -0.803 175.397 176.094 0.178 0.000 1.020 120 V CA -0.386 62.106 62.300 0.319 0.000 0.848 120 V CB 1.201 33.240 31.823 0.360 0.000 0.990 120 V HN 0.754 nan 8.190 nan 0.000 0.430 121 L N 5.857 127.158 121.223 0.129 0.000 2.319 121 L HA 0.639 4.976 4.340 -0.005 0.000 0.281 121 L C 0.503 177.367 176.870 -0.009 0.000 1.005 121 L CA 0.283 55.156 54.840 0.055 0.000 0.828 121 L CB 1.772 43.853 42.059 0.036 0.000 1.227 121 L HN 0.797 nan 8.230 nan 0.000 0.415 122 S N 3.991 119.622 115.700 -0.115 0.000 2.632 122 S HA 0.352 4.819 4.470 -0.005 0.000 0.267 122 S C 1.163 175.671 174.600 -0.153 0.000 1.276 122 S CA -0.381 57.658 58.200 -0.267 0.000 0.998 122 S CB 1.124 63.986 63.200 -0.564 0.000 0.953 122 S HN 0.798 nan 8.310 nan 0.000 0.547 123 R N 0.477 120.876 120.500 -0.169 0.000 2.096 123 R HA -0.152 4.185 4.340 -0.005 0.000 0.235 123 R C 1.726 177.785 176.300 -0.402 0.000 1.127 123 R CA 2.033 57.953 56.100 -0.299 0.000 0.968 123 R CB -0.765 29.348 30.300 -0.312 0.000 0.861 123 R HN 0.943 nan 8.270 nan 0.000 0.440 124 D N -0.312 120.009 120.400 -0.133 0.000 2.123 124 D HA -0.162 4.475 4.640 -0.005 0.000 0.196 124 D C 1.739 178.124 176.300 0.142 0.000 0.992 124 D CA 1.694 55.751 54.000 0.095 0.000 0.833 124 D CB -0.012 40.915 40.800 0.212 0.000 0.954 124 D HN 0.365 nan 8.370 nan 0.000 0.455 125 A N -0.148 122.739 122.820 0.112 0.000 1.933 125 A HA -0.099 4.218 4.320 -0.005 0.000 0.218 125 A C 2.120 179.772 177.584 0.115 0.000 1.175 125 A CA 1.247 53.423 52.037 0.233 0.000 0.628 125 A CB -0.842 18.304 19.000 0.243 0.000 0.814 125 A HN 0.399 nan 8.150 nan 0.000 0.444 126 L N -1.509 119.700 121.223 -0.023 0.000 2.027 126 L HA -0.117 4.220 4.340 -0.005 0.000 0.206 126 L C 2.284 179.169 176.870 0.025 0.000 1.074 126 L CA 1.866 56.662 54.840 -0.073 0.000 0.745 126 L CB -0.909 41.075 42.059 -0.125 0.000 0.898 126 L HN 0.443 nan 8.230 nan 0.000 0.433 127 Y N 0.400 120.727 120.300 0.044 0.000 2.114 127 Y HA -0.305 4.242 4.550 -0.005 0.000 0.282 127 Y C 2.763 178.707 175.900 0.072 0.000 1.165 127 Y CA 1.830 59.962 58.100 0.053 0.000 1.148 127 Y CB -1.025 37.473 38.460 0.064 0.000 0.972 127 Y HN 0.392 nan 8.280 nan 0.000 0.504 128 Q N -0.944 119.037 119.800 0.302 0.000 2.084 128 Q HA -0.195 4.142 4.340 -0.005 0.000 0.202 128 Q C 2.319 178.464 176.000 0.243 0.000 0.978 128 Q CA 1.480 57.452 55.803 0.281 0.000 0.844 128 Q CB -0.546 28.417 28.738 0.375 0.000 0.898 128 Q HN 0.385 nan 8.270 nan 0.000 0.426 129 L N 0.839 122.119 121.223 0.095 0.000 2.012 129 L HA -0.196 4.141 4.340 -0.005 0.000 0.210 129 L C 1.995 178.890 176.870 0.042 0.000 1.073 129 L CA 1.643 56.436 54.840 -0.080 0.000 0.748 129 L CB -0.472 41.346 42.059 -0.401 0.000 0.891 129 L HN 0.193 nan 8.230 nan 0.000 0.431 130 L N -0.902 120.355 121.223 0.057 0.000 2.017 130 L HA -0.202 4.135 4.340 -0.005 0.000 0.208 130 L C 2.680 179.596 176.870 0.078 0.000 1.073 130 L CA 1.276 56.156 54.840 0.067 0.000 0.745 130 L CB -1.098 41.013 42.059 0.087 0.000 0.894 130 L HN 0.377 nan 8.230 nan 0.000 0.432 131 A N -0.182 122.699 122.820 0.103 0.000 1.877 131 A HA -0.111 4.206 4.320 -0.005 0.000 0.216 131 A C 1.318 178.958 177.584 0.094 0.000 1.186 131 A CA 1.179 53.269 52.037 0.088 0.000 0.620 131 A CB -0.543 18.512 19.000 0.092 0.000 0.822 131 A HN 0.400 nan 8.150 nan 0.000 0.443 135 K N 0.248 120.639 120.400 -0.015 0.000 2.097 135 K HA -0.016 4.301 4.320 -0.005 0.000 0.206 135 K C 1.903 178.472 176.600 -0.051 0.000 1.049 135 K CA 1.375 57.643 56.287 -0.032 0.000 0.933 135 K CB -0.146 32.336 32.500 -0.030 0.000 0.717 135 K HN 0.055 nan 8.250 nan 0.000 0.442 136 L N 0.888 122.096 121.223 -0.025 0.000 2.056 136 L HA -0.007 4.330 4.340 -0.005 0.000 0.207 136 L C 2.086 178.959 176.870 0.004 0.000 1.078 136 L CA 1.847 56.685 54.840 -0.002 0.000 0.749 136 L CB -1.074 41.035 42.059 0.083 0.000 0.901 136 L HN 0.169 nan 8.230 nan 0.000 0.433 137 G N -0.368 108.435 108.800 0.006 0.000 2.513 137 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.219 137 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.219 137 G C 1.408 176.290 174.900 -0.030 0.000 1.160 137 G CA 1.233 46.332 45.100 -0.002 0.000 0.767 137 G HN 0.617 nan 8.290 nan 0.000 0.571 138 N N 0.309 118.974 118.700 -0.059 0.000 2.061 138 N HA -0.130 4.607 4.740 -0.005 0.000 0.193 138 N C 2.193 177.615 175.510 -0.147 0.000 1.030 138 N CA 1.360 54.352 53.050 -0.097 0.000 0.856 138 N CB -0.155 38.275 38.487 -0.096 0.000 1.023 138 N HN 0.321 nan 8.380 nan 0.000 0.424 139 K N 0.546 120.823 120.400 -0.205 0.000 2.097 139 K HA -0.048 4.270 4.320 -0.005 0.000 0.205 139 K C 2.074 178.619 176.600 -0.092 0.000 1.050 139 K CA 0.791 56.851 56.287 -0.378 0.000 0.938 139 K CB -0.091 31.824 32.500 -0.975 0.000 0.718 139 K HN 0.027 nan 8.250 nan 0.000 0.442 140 V N 2.154 122.136 119.914 0.114 0.000 2.295 140 V HA -0.252 3.865 4.120 -0.005 0.000 0.246 140 V C 2.259 178.397 176.094 0.074 0.000 1.049 140 V CA 1.656 64.089 62.300 0.220 0.000 1.024 140 V CB -0.471 31.437 31.823 0.142 0.000 0.648 140 V HN 0.272 nan 8.190 nan 0.000 0.447 141 L N -0.745 120.476 121.223 -0.003 0.000 2.046 141 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 141 L C 2.493 179.316 176.870 -0.078 0.000 1.077 141 L CA 1.218 56.033 54.840 -0.042 0.000 0.747 141 L CB -0.573 41.452 42.059 -0.057 0.000 0.896 141 L HN 0.255 nan 8.230 nan 0.000 0.432 142 I N 0.078 120.565 120.570 -0.138 0.000 2.226 142 I HA -0.272 3.896 4.170 -0.005 0.000 0.245 142 I C 2.756 178.831 176.117 -0.069 0.000 1.100 142 I CA 1.329 62.504 61.300 -0.208 0.000 1.374 142 I CB -0.985 36.795 38.000 -0.366 0.000 1.057 142 I HN 0.291 nan 8.210 nan 0.000 0.413 143 R N 1.527 122.041 120.500 0.024 0.000 2.091 143 R HA -0.141 4.196 4.340 -0.005 0.000 0.238 143 R C 2.219 178.544 176.300 0.041 0.000 1.136 143 R CA 1.601 57.754 56.100 0.089 0.000 0.959 143 R CB -0.773 29.647 30.300 0.199 0.000 0.856 143 R HN 0.338 nan 8.270 nan 0.000 0.437 144 L N -0.234 121.001 121.223 0.021 0.000 2.093 144 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 144 L C 2.370 179.238 176.870 -0.004 0.000 1.085 144 L CA 0.970 55.811 54.840 0.002 0.000 0.755 144 L CB -0.446 41.608 42.059 -0.009 0.000 0.904 144 L HN 0.208 nan 8.230 nan 0.000 0.435 145 L N -0.576 120.636 121.223 -0.017 0.000 2.017 145 L HA -0.259 4.078 4.340 -0.005 0.000 0.208 145 L C 2.729 179.606 176.870 0.011 0.000 1.073 145 L CA 1.499 56.330 54.840 -0.014 0.000 0.745 145 L CB -0.414 41.611 42.059 -0.056 0.000 0.894 145 L HN 0.319 nan 8.230 nan 0.000 0.432 146 Q N -0.600 119.209 119.800 0.014 0.000 2.167 146 Q HA -0.235 4.102 4.340 -0.005 0.000 0.202 146 Q C 2.197 178.218 176.000 0.035 0.000 0.970 146 Q CA 1.288 57.114 55.803 0.038 0.000 0.855 146 Q CB -0.233 28.539 28.738 0.055 0.000 0.911 146 Q HN 0.372 nan 8.270 nan 0.000 0.438 147 L N 0.540 121.777 121.223 0.023 0.000 2.013 147 L HA -0.220 4.117 4.340 -0.005 0.000 0.212 147 L C 1.894 178.770 176.870 0.009 0.000 1.073 147 L CA 1.757 56.604 54.840 0.010 0.000 0.753 147 L CB -0.340 41.718 42.059 -0.003 0.000 0.890 147 L HN 0.183 nan 8.230 nan 0.000 0.432 148 L N -0.851 120.384 121.223 0.020 0.000 2.056 148 L HA -0.165 4.172 4.340 -0.005 0.000 0.207 148 L C 2.657 179.602 176.870 0.126 0.000 1.078 148 L CA 1.687 56.551 54.840 0.040 0.000 0.749 148 L CB -1.040 41.056 42.059 0.061 0.000 0.901 148 L HN 0.565 nan 8.230 nan 0.000 0.433 149 T N -2.416 112.208 114.554 0.117 0.000 2.746 149 T HA -0.179 4.168 4.350 -0.005 0.000 0.267 149 T C 1.932 176.692 174.700 0.100 0.000 1.039 149 T CA 1.057 63.230 62.100 0.122 0.000 1.142 149 T CB -0.453 68.451 68.868 0.059 0.000 0.866 149 T HN 0.296 nan 8.240 nan 0.000 0.444 150 A N 1.822 124.678 122.820 0.061 0.000 1.902 150 A HA -0.010 4.307 4.320 -0.005 0.000 0.217 150 A C 2.523 180.119 177.584 0.020 0.000 1.181 150 A CA 1.806 53.866 52.037 0.039 0.000 0.623 150 A CB -0.821 18.195 19.000 0.027 0.000 0.818 150 A HN 0.565 nan 8.150 nan 0.000 0.443 151 R N -1.901 118.596 120.500 -0.004 0.000 2.081 151 R HA -0.108 4.229 4.340 -0.005 0.000 0.235 151 R C 1.817 178.044 176.300 -0.121 0.000 1.131 151 R CA 1.596 57.653 56.100 -0.071 0.000 0.960 151 R CB -0.437 29.794 30.300 -0.116 0.000 0.856 151 R HN 0.426 nan 8.270 nan 0.000 0.436 152 F N 0.861 120.688 119.950 -0.205 0.000 2.069 152 F HA -0.177 4.348 4.527 -0.003 0.000 0.298 152 F C 2.453 177.959 175.800 -0.491 0.000 1.113 152 F CA 1.862 59.616 58.000 -0.411 0.000 1.214 152 F CB -0.211 38.563 39.000 -0.377 0.000 0.978 152 F HN -0.019 nan 8.300 nan 0.000 0.474 153 R N -0.401 120.105 120.500 0.010 0.000 2.081 153 R HA -0.169 4.168 4.340 -0.005 0.000 0.235 153 R C 2.257 178.604 176.300 0.080 0.000 1.131 153 R CA 1.419 57.560 56.100 0.069 0.000 0.960 153 R CB -0.602 29.748 30.300 0.084 0.000 0.856 153 R HN 0.257 nan 8.270 nan 0.000 0.436 154 E N 0.834 121.052 120.200 0.031 0.000 2.031 154 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 154 E C 1.894 178.514 176.600 0.034 0.000 0.994 154 E CA 1.555 57.973 56.400 0.030 0.000 0.800 154 E CB 0.021 29.723 29.700 0.004 0.000 0.752 154 E HN 0.132 nan 8.360 nan 0.000 0.447 155 S N 0.100 115.789 115.700 -0.020 0.000 2.370 155 S HA -0.161 4.306 4.470 -0.005 0.000 0.226 155 S C 1.855 176.525 174.600 0.117 0.000 1.033 155 S CA 1.147 59.340 58.200 -0.012 0.000 1.011 155 S CB -0.454 62.677 63.200 -0.116 0.000 0.852 155 S HN 0.323 nan 8.310 nan 0.000 0.457 156 Y N 2.233 122.573 120.300 0.067 0.000 2.097 156 Y HA -0.138 4.411 4.550 -0.001 0.000 0.282 156 Y C 2.359 178.285 175.900 0.042 0.000 1.152 156 Y CA 0.609 58.751 58.100 0.069 0.000 1.136 156 Y CB -1.168 37.348 38.460 0.093 0.000 0.975 156 Y HN 0.220 nan 8.280 nan 0.000 0.498 157 D N -0.573 119.965 120.400 0.230 0.000 2.182 157 D HA -0.169 4.468 4.640 -0.005 0.000 0.201 157 D C 2.326 178.677 176.300 0.085 0.000 0.986 157 D CA 1.361 55.435 54.000 0.124 0.000 0.847 157 D CB -0.226 40.632 40.800 0.097 0.000 0.942 157 D HN 0.323 nan 8.370 nan 0.000 0.467 158 R N -0.146 120.403 120.500 0.082 0.000 2.128 158 R HA 0.136 4.473 4.340 -0.005 0.000 0.211 158 R C 2.105 178.437 176.300 0.052 0.000 1.067 158 R CA 0.414 56.546 56.100 0.053 0.000 1.010 158 R CB 0.143 30.465 30.300 0.036 0.000 0.922 158 R HN 0.110 nan 8.270 nan 0.000 0.457 159 I N 0.326 120.940 120.570 0.074 0.000 2.810 159 I HA -0.097 4.070 4.170 -0.005 0.000 0.262 159 I C 1.973 178.127 176.117 0.061 0.000 1.131 159 I CA 0.275 61.614 61.300 0.064 0.000 1.453 159 I CB -0.066 37.976 38.000 0.070 0.000 1.161 159 I HN 0.121 nan 8.210 nan 0.000 0.444 160 L N 1.447 122.717 121.223 0.079 0.000 2.013 160 L HA -0.173 4.165 4.340 -0.005 0.000 0.212 160 L C -0.353 176.526 176.870 0.015 0.000 1.073 160 L CA 1.829 56.690 54.840 0.035 0.000 0.753 160 L CB -2.088 39.965 42.059 -0.010 0.000 0.890 160 L HN 0.207 nan 8.230 nan 0.000 0.432 161 P HA -0.156 nan 4.420 nan 0.000 0.226 161 P C 0.832 178.139 177.300 0.011 0.000 1.146 161 P CA 1.312 64.418 63.100 0.011 0.000 0.773 161 P CB -0.046 31.663 31.700 0.015 0.000 0.772 162 K N -0.926 119.484 120.400 0.015 0.000 2.374 162 K HA 0.090 4.407 4.320 -0.005 0.000 0.196 162 K C 0.742 177.348 176.600 0.011 0.000 1.023 162 K CA 0.217 56.512 56.287 0.013 0.000 1.103 162 K CB -0.070 32.439 32.500 0.015 0.000 0.848 162 K HN 0.256 nan 8.250 nan 0.000 0.528 163 T N -0.613 113.947 114.554 0.010 0.000 2.918 163 T HA 0.468 4.815 4.350 -0.005 0.000 0.283 163 T C -0.403 174.299 174.700 0.003 0.000 1.001 163 T CA -0.924 61.181 62.100 0.008 0.000 1.041 163 T CB 1.380 70.254 68.868 0.009 0.000 1.028 163 T HN -0.049 nan 8.240 nan 0.000 0.511 164 L N 1.669 122.894 121.223 0.003 0.000 2.381 164 L HA 0.717 5.054 4.340 -0.005 0.000 0.274 164 L C 0.393 177.263 176.870 0.000 0.000 0.988 164 L CA 1.191 56.031 54.840 0.001 0.000 0.824 164 L CB 0.878 42.938 42.059 0.001 0.000 1.263 164 L HN 1.420 nan 8.230 nan 0.000 0.410 165 G N 2.173 110.972 108.800 -0.002 0.000 2.660 165 G HA2 0.173 4.130 3.960 -0.005 0.000 0.215 165 G HA3 0.173 4.130 3.960 -0.005 0.000 0.215 165 G C -0.309 174.589 174.900 -0.003 0.000 1.345 165 G CA -0.037 45.062 45.100 -0.002 0.000 0.877 165 G HN 1.143 nan 8.290 nan 0.000 0.549 166 E N -0.518 119.680 120.200 -0.003 0.000 2.360 166 E HA 0.598 4.946 4.350 -0.005 0.000 0.269 166 E C 1.640 178.240 176.600 -0.001 0.000 1.022 166 E CA 0.377 56.775 56.400 -0.003 0.000 0.887 166 E CB 0.636 30.334 29.700 -0.002 0.000 0.990 166 E HN 1.037 nan 8.360 nan 0.000 0.426 167 L N 1.131 122.352 121.223 -0.003 0.000 2.446 167 L HA 0.234 4.571 4.340 -0.005 0.000 0.219 167 L C 1.098 177.973 176.870 0.008 0.000 1.116 167 L CA 0.472 55.314 54.840 0.003 0.000 0.844 167 L CB -0.476 41.581 42.059 -0.004 0.000 0.970 167 L HN 0.800 nan 8.230 nan 0.000 0.457 168 I N 0.000 120.573 120.570 0.005 0.000 2.984 168 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 168 I CA 0.000 61.305 61.300 0.008 0.000 1.566 168 I CB 0.000 38.004 38.000 0.007 0.000 1.214 168 I HN 0.000 nan 8.210 nan 0.000 0.494