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 2qq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVLDELYRE ILLDHYQSPR NFGVLPQATK QAGGMNPSCG DQVEVMVLLE DATA SEQUENCE GDTIADIRFQ GQGCAISTAS ASLMTEAVKG KKVAEALELS RKFQAMVVEG DATA SEQUENCE APPDPTLGDL LALQGVAKLP ARVKCATLAW HALEEALR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N -1.123 114.547 115.700 -0.050 0.000 2.651 2 S HA 0.259 3.889 4.470 -1.400 0.000 0.259 2 S C 0.843 175.404 174.600 -0.065 0.000 1.073 2 S CA 0.183 58.356 58.200 -0.045 0.000 1.090 2 S CB 0.927 64.112 63.200 -0.026 0.000 1.042 2 S HN 0.262 nan 8.310 nan 0.000 0.581 3 V N 1.819 121.682 119.914 -0.084 0.000 2.302 3 V HA 0.077 3.357 4.120 -1.400 0.000 0.243 3 V C 1.937 177.939 176.094 -0.154 0.000 1.036 3 V CA 1.571 63.816 62.300 -0.092 0.000 1.020 3 V CB -0.232 31.544 31.823 -0.079 0.000 0.657 3 V HN 0.405 nan 8.190 nan 0.000 0.453 4 L N -0.195 120.873 121.223 -0.258 0.000 2.240 4 L HA -0.071 3.429 4.340 -1.400 0.000 0.211 4 L C 2.353 178.869 176.870 -0.590 0.000 1.106 4 L CA 1.230 55.754 54.840 -0.527 0.000 0.793 4 L CB -0.503 41.098 42.059 -0.762 0.000 0.927 4 L HN 0.416 nan 8.230 nan 0.000 0.446 5 D N 0.644 120.862 120.400 -0.303 0.000 2.104 5 D HA -0.285 3.515 4.640 -1.400 0.000 0.194 5 D C 1.952 178.237 176.300 -0.025 0.000 0.994 5 D CA 1.674 55.617 54.000 -0.095 0.000 0.830 5 D CB 0.241 41.021 40.800 -0.033 0.000 0.959 5 D HN 0.266 nan 8.370 nan 0.000 0.452 6 E N -0.151 120.020 120.200 -0.049 0.000 2.077 6 E HA -0.151 3.359 4.350 -1.400 0.000 0.193 6 E C 2.112 178.721 176.600 0.015 0.000 0.989 6 E CA 0.822 57.217 56.400 -0.007 0.000 0.800 6 E CB -0.705 28.984 29.700 -0.019 0.000 0.746 6 E HN 0.306 nan 8.360 nan 0.000 0.452 7 L N -0.208 120.999 121.223 -0.027 0.000 2.056 7 L HA -0.069 3.431 4.340 -1.400 0.000 0.207 7 L C 2.105 179.078 176.870 0.171 0.000 1.078 7 L CA 1.757 56.614 54.840 0.030 0.000 0.749 7 L CB -0.891 41.149 42.059 -0.032 0.000 0.901 7 L HN 0.336 nan 8.230 nan 0.000 0.433 8 Y N -0.415 119.910 120.300 0.041 0.000 2.165 8 Y HA -0.309 3.413 4.550 -1.380 0.000 0.286 8 Y C 2.879 178.812 175.900 0.055 0.000 1.155 8 Y CA 1.038 59.166 58.100 0.047 0.000 1.164 8 Y CB -0.200 38.280 38.460 0.034 0.000 0.978 8 Y HN 0.235 nan 8.280 nan 0.000 0.513 9 R N 0.828 121.458 120.500 0.217 0.000 2.091 9 R HA -0.188 3.312 4.340 -1.400 0.000 0.238 9 R C 1.883 178.265 176.300 0.136 0.000 1.136 9 R CA 1.724 57.909 56.100 0.142 0.000 0.959 9 R CB -0.086 30.273 30.300 0.098 0.000 0.856 9 R HN 0.283 nan 8.270 nan 0.000 0.437 10 E N 0.718 120.996 120.200 0.130 0.000 2.077 10 E HA -0.179 3.331 4.350 -1.400 0.000 0.193 10 E C 2.116 178.804 176.600 0.146 0.000 0.989 10 E CA 1.203 57.672 56.400 0.116 0.000 0.800 10 E CB -0.261 29.494 29.700 0.091 0.000 0.746 10 E HN 0.470 nan 8.360 nan 0.000 0.452 11 I N 1.002 121.682 120.570 0.184 0.000 2.163 11 I HA -0.296 3.034 4.170 -1.400 0.000 0.243 11 I C 2.514 178.790 176.117 0.265 0.000 1.085 11 I CA 0.969 62.412 61.300 0.237 0.000 1.347 11 I CB -0.318 37.816 38.000 0.223 0.000 1.044 11 I HN 0.061 nan 8.210 nan 0.000 0.408 12 L N -0.190 121.147 121.223 0.191 0.000 1.989 12 L HA -0.252 3.248 4.340 -1.400 0.000 0.211 12 L C 2.648 179.662 176.870 0.240 0.000 1.071 12 L CA 1.163 56.110 54.840 0.179 0.000 0.749 12 L CB -0.706 41.422 42.059 0.116 0.000 0.890 12 L HN 0.284 nan 8.230 nan 0.000 0.431 13 L N 0.499 121.852 121.223 0.216 0.000 2.013 13 L HA -0.290 3.210 4.340 -1.400 0.000 0.212 13 L C 2.183 179.163 176.870 0.183 0.000 1.073 13 L CA 2.175 57.176 54.840 0.267 0.000 0.753 13 L CB -0.736 41.429 42.059 0.177 0.000 0.890 13 L HN 0.265 nan 8.230 nan 0.000 0.432 14 D N -1.645 118.823 120.400 0.113 0.000 2.117 14 D HA -0.238 3.562 4.640 -1.400 0.000 0.197 14 D C 2.090 178.352 176.300 -0.062 0.000 0.987 14 D CA 1.503 55.503 54.000 0.000 0.000 0.829 14 D CB -0.146 40.645 40.800 -0.015 0.000 0.961 14 D HN 0.549 nan 8.370 nan 0.000 0.460 15 H N -1.528 117.579 119.070 0.063 0.000 2.470 15 H HA -0.093 3.639 4.556 -1.373 0.000 0.289 15 H C 1.701 177.078 175.328 0.083 0.000 1.033 15 H CA 1.193 57.278 56.048 0.063 0.000 1.331 15 H CB -0.016 29.786 29.762 0.067 0.000 1.414 15 H HN 0.358 nan 8.280 nan 0.000 0.545 16 Y N 1.653 122.011 120.300 0.096 0.000 2.243 16 Y HA -0.077 3.627 4.550 -1.409 0.000 0.293 16 Y C 2.176 178.069 175.900 -0.013 0.000 1.124 16 Y CA 1.076 59.200 58.100 0.041 0.000 1.159 16 Y CB -0.268 38.215 38.460 0.038 0.000 1.008 16 Y HN -0.012 nan 8.280 nan 0.000 0.527 17 Q N -0.156 119.280 119.800 -0.607 0.000 2.187 17 Q HA 0.081 3.581 4.340 -1.400 0.000 0.199 17 Q C 0.229 176.027 176.000 -0.337 0.000 0.957 17 Q CA 1.188 56.600 55.803 -0.651 0.000 0.857 17 Q CB 0.212 28.655 28.738 -0.492 0.000 0.929 17 Q HN 0.279 nan 8.270 nan 0.000 0.453 18 S N 1.645 117.209 115.700 -0.227 0.000 2.128 18 S HA 0.245 3.875 4.470 -1.400 0.000 0.157 18 S C -2.554 171.968 174.600 -0.130 0.000 1.650 18 S CA -0.958 57.138 58.200 -0.173 0.000 1.269 18 S CB 1.004 64.113 63.200 -0.151 0.000 1.227 18 S HN 0.129 nan 8.310 nan 0.000 0.405 19 P HA 0.182 nan 4.420 nan 0.000 0.265 19 P C -0.314 177.053 177.300 0.112 0.000 1.193 19 P CA -0.343 62.801 63.100 0.074 0.000 0.765 19 P CB 0.660 32.426 31.700 0.111 0.000 0.823 20 R N 2.458 123.083 120.500 0.208 0.000 2.531 20 R HA 0.230 3.730 4.340 -1.400 0.000 0.273 20 R C 0.926 177.377 176.300 0.250 0.000 1.070 20 R CA -0.228 55.976 56.100 0.173 0.000 1.112 20 R CB -0.512 29.889 30.300 0.168 0.000 1.049 20 R HN 0.467 nan 8.270 nan 0.000 0.508 21 N N 0.759 119.546 118.700 0.144 0.000 2.716 21 N HA -0.273 3.627 4.740 -1.400 0.000 0.250 21 N C -1.068 174.466 175.510 0.041 0.000 1.033 21 N CA 0.722 53.836 53.050 0.107 0.000 0.727 21 N CB -1.011 37.559 38.487 0.138 0.000 0.950 21 N HN 0.364 nan 8.380 nan 0.000 0.541 22 F N 1.002 120.811 119.950 -0.235 0.000 2.371 22 F HA 0.605 4.283 4.527 -1.416 0.000 0.363 22 F C 0.885 176.491 175.800 -0.323 0.000 1.122 22 F CA 0.576 58.250 58.000 -0.543 0.000 1.129 22 F CB 0.724 39.398 39.000 -0.543 0.000 1.173 22 F HN 0.257 nan 8.300 nan 0.000 0.489 23 G N 3.366 111.708 108.800 -0.763 0.000 2.337 23 G HA2 0.299 3.419 3.960 -1.400 0.000 0.298 23 G HA3 0.299 3.419 3.960 -1.400 0.000 0.298 23 G C -2.135 172.544 174.900 -0.369 0.000 1.335 23 G CA -0.944 43.840 45.100 -0.526 0.000 0.875 23 G HN 0.439 nan 8.290 nan 0.000 0.579 24 V N 0.296 120.056 119.914 -0.257 0.000 2.614 24 V HA 0.472 3.752 4.120 -1.400 0.000 0.291 24 V C 0.267 176.288 176.094 -0.121 0.000 1.049 24 V CA -0.288 61.908 62.300 -0.173 0.000 1.038 24 V CB 1.384 33.128 31.823 -0.133 0.000 0.980 24 V HN 0.749 nan 8.190 nan 0.000 0.481 25 L N 8.780 129.948 121.223 -0.092 0.000 2.297 25 L HA 0.471 3.971 4.340 -1.400 0.000 0.277 25 L C -1.586 175.254 176.870 -0.050 0.000 1.040 25 L CA -1.508 53.295 54.840 -0.063 0.000 0.867 25 L CB 1.164 43.194 42.059 -0.049 0.000 1.244 25 L HN 0.387 nan 8.230 nan 0.000 0.433 26 P HA -0.215 nan 4.420 nan 0.000 0.215 26 P C 0.458 177.741 177.300 -0.028 0.000 1.163 26 P CA 1.385 64.463 63.100 -0.037 0.000 0.894 26 P CB 0.252 31.932 31.700 -0.033 0.000 0.791 27 Q N -0.806 118.979 119.800 -0.025 0.000 2.329 27 Q HA 0.299 3.799 4.340 -1.400 0.000 0.208 27 Q C 0.357 176.347 176.000 -0.018 0.000 0.934 27 Q CA -0.104 55.687 55.803 -0.019 0.000 0.951 27 Q CB -0.892 27.837 28.738 -0.016 0.000 1.017 27 Q HN 0.186 nan 8.270 nan 0.000 0.490 28 A N 0.074 122.882 122.820 -0.021 0.000 2.584 28 A HA 0.001 3.481 4.320 -1.400 0.000 0.239 28 A C 0.982 178.558 177.584 -0.014 0.000 1.043 28 A CA 0.564 52.590 52.037 -0.019 0.000 0.756 28 A CB 0.265 19.251 19.000 -0.023 0.000 0.963 28 A HN 0.362 nan 8.150 nan 0.000 0.511 29 T N 2.192 116.739 114.554 -0.010 0.000 2.894 29 T HA 0.089 3.599 4.350 -1.400 0.000 0.258 29 T C 0.731 175.428 174.700 -0.005 0.000 1.043 29 T CA 1.407 63.503 62.100 -0.007 0.000 1.141 29 T CB -0.053 68.812 68.868 -0.004 0.000 0.873 29 T HN 0.741 nan 8.240 nan 0.000 0.449 30 K N 0.680 121.077 120.400 -0.006 0.000 2.495 30 K HA 0.526 4.006 4.320 -1.400 0.000 0.268 30 K C -1.282 175.315 176.600 -0.005 0.000 1.008 30 K CA -1.033 55.252 56.287 -0.003 0.000 0.882 30 K CB 2.031 34.531 32.500 0.001 0.000 1.443 30 K HN 0.014 nan 8.250 nan 0.000 0.447 31 Q N -0.073 119.726 119.800 -0.003 0.000 2.630 31 Q HA 0.808 4.308 4.340 -1.400 0.000 0.295 31 Q C -1.868 174.134 176.000 0.004 0.000 0.944 31 Q CA -1.147 54.655 55.803 -0.003 0.000 0.766 31 Q CB 2.100 30.833 28.738 -0.008 0.000 1.471 31 Q HN 0.664 nan 8.270 nan 0.000 0.416 32 A N -0.234 122.590 122.820 0.007 0.000 2.594 32 A HA 0.818 4.298 4.320 -1.400 0.000 0.296 32 A C -0.860 176.737 177.584 0.021 0.000 1.061 32 A CA -0.079 51.967 52.037 0.016 0.000 0.689 32 A CB 1.696 20.709 19.000 0.022 0.000 1.280 32 A HN 1.049 nan 8.150 nan 0.000 0.406 33 G N -0.348 108.467 108.800 0.026 0.000 2.432 33 G HA2 0.746 3.866 3.960 -1.400 0.000 0.331 33 G HA3 0.746 3.866 3.960 -1.400 0.000 0.331 33 G C -0.105 174.820 174.900 0.042 0.000 1.170 33 G CA -0.167 44.953 45.100 0.033 0.000 0.943 33 G HN 1.511 nan 8.290 nan 0.000 0.483 34 G N -0.533 108.298 108.800 0.052 0.000 2.563 34 G HA2 0.623 3.743 3.960 -1.400 0.000 0.302 34 G HA3 0.623 3.743 3.960 -1.400 0.000 0.302 34 G C -1.163 173.773 174.900 0.059 0.000 1.301 34 G CA -0.698 44.439 45.100 0.061 0.000 0.965 34 G HN 0.704 nan 8.290 nan 0.000 0.480 35 M N 1.028 120.660 119.600 0.053 0.000 2.371 35 M HA 0.370 4.010 4.480 -1.400 0.000 0.287 35 M C -1.529 174.799 176.300 0.045 0.000 1.149 35 M CA -0.577 54.753 55.300 0.049 0.000 0.929 35 M CB 2.130 34.753 32.600 0.038 0.000 1.683 35 M HN 0.530 nan 8.290 nan 0.000 0.470 36 N N 5.408 124.137 118.700 0.048 0.000 2.678 36 N HA 0.256 4.157 4.740 -1.400 0.000 0.231 36 N C -2.194 173.336 175.510 0.033 0.000 1.038 36 N CA -1.569 51.507 53.050 0.043 0.000 0.932 36 N CB 1.086 39.603 38.487 0.050 0.000 1.176 36 N HN 0.387 nan 8.380 nan 0.000 0.511 37 P HA -0.286 nan 4.420 nan 0.000 0.218 37 P C 1.125 178.437 177.300 0.020 0.000 1.152 37 P CA 1.459 64.571 63.100 0.021 0.000 0.857 37 P CB 0.327 32.036 31.700 0.015 0.000 0.787 38 S N -2.303 113.409 115.700 0.020 0.000 2.370 38 S HA -0.104 3.526 4.470 -1.400 0.000 0.214 38 S C 2.177 176.790 174.600 0.021 0.000 1.033 38 S CA 0.764 58.975 58.200 0.018 0.000 0.941 38 S CB -1.556 61.653 63.200 0.015 0.000 0.886 38 S HN 0.220 nan 8.310 nan 0.000 0.521 39 C N 2.335 121.650 119.300 0.024 0.000 2.401 39 C HA 0.211 3.832 4.460 -1.400 0.000 0.286 39 C C 2.231 177.239 174.990 0.029 0.000 1.332 39 C CA 0.988 60.021 59.018 0.025 0.000 1.795 39 C CB -1.980 25.777 27.740 0.029 0.000 1.922 39 C HN 1.112 nan 8.230 nan 0.000 0.520 40 G N 0.235 109.054 108.800 0.033 0.000 2.157 40 G HA2 -0.175 2.945 3.960 -1.400 0.000 0.248 40 G HA3 -0.175 2.945 3.960 -1.400 0.000 0.248 40 G C -0.393 174.536 174.900 0.047 0.000 0.979 40 G CA 0.417 45.539 45.100 0.037 0.000 0.650 40 G HN 0.616 nan 8.290 nan 0.000 0.529 41 D N 1.162 121.593 120.400 0.051 0.000 2.350 41 D HA 0.470 4.270 4.640 -1.400 0.000 0.249 41 D C 0.825 177.167 176.300 0.070 0.000 1.119 41 D CA 0.623 54.661 54.000 0.065 0.000 0.886 41 D CB 0.957 41.795 40.800 0.063 0.000 1.195 41 D HN 0.811 nan 8.370 nan 0.000 0.437 42 Q N -0.639 119.213 119.800 0.087 0.000 2.359 42 Q HA 0.723 4.223 4.340 -1.400 0.000 0.274 42 Q C -1.641 174.431 176.000 0.119 0.000 1.074 42 Q CA -1.051 54.804 55.803 0.087 0.000 0.810 42 Q CB 2.457 31.239 28.738 0.075 0.000 1.342 42 Q HN 0.234 nan 8.270 nan 0.000 0.427 43 V N 0.703 120.681 119.914 0.108 0.000 3.049 43 V HA 0.625 3.905 4.120 -1.400 0.000 0.309 43 V C -1.862 174.293 176.094 0.102 0.000 1.148 43 V CA -0.382 62.004 62.300 0.142 0.000 0.990 43 V CB 2.309 34.192 31.823 0.099 0.000 1.039 43 V HN 0.984 nan 8.190 nan 0.000 0.430 44 E N 3.404 123.675 120.200 0.118 0.000 2.275 44 E HA 0.689 4.199 4.350 -1.400 0.000 0.270 44 E C -2.123 174.524 176.600 0.077 0.000 0.882 44 E CA -0.536 55.902 56.400 0.063 0.000 0.758 44 E CB 2.331 32.046 29.700 0.026 0.000 1.195 44 E HN 0.535 nan 8.360 nan 0.000 0.419 45 V N 5.408 125.345 119.914 0.038 0.000 2.495 45 V HA 0.466 3.746 4.120 -1.400 0.000 0.298 45 V C -0.263 175.832 176.094 0.003 0.000 1.031 45 V CA -0.514 61.801 62.300 0.025 0.000 0.871 45 V CB 1.531 33.337 31.823 -0.029 0.000 0.988 45 V HN 0.786 nan 8.190 nan 0.000 0.432 46 M N 5.603 125.201 119.600 -0.002 0.000 2.321 46 M HA 0.711 4.351 4.480 -1.400 0.000 0.315 46 M C -0.817 175.474 176.300 -0.016 0.000 1.052 46 M CA -0.774 54.517 55.300 -0.015 0.000 0.936 46 M CB 2.203 34.786 32.600 -0.028 0.000 1.639 46 M HN 0.551 nan 8.290 nan 0.000 0.433 47 V N 1.539 121.444 119.914 -0.015 0.000 2.735 47 V HA 0.782 4.062 4.120 -1.400 0.000 0.310 47 V C -1.408 174.679 176.094 -0.012 0.000 1.061 47 V CA -0.957 61.334 62.300 -0.015 0.000 0.913 47 V CB 1.915 33.729 31.823 -0.014 0.000 1.005 47 V HN 0.791 nan 8.190 nan 0.000 0.428 48 L N 5.522 126.738 121.223 -0.011 0.000 2.280 48 L HA 0.671 4.172 4.340 -1.400 0.000 0.287 48 L C -0.776 176.090 176.870 -0.005 0.000 1.023 48 L CA -0.207 54.628 54.840 -0.009 0.000 0.819 48 L CB 0.814 42.867 42.059 -0.010 0.000 1.212 48 L HN 0.758 nan 8.230 nan 0.000 0.420 49 L N 4.984 126.205 121.223 -0.004 0.000 2.309 49 L HA 0.547 4.047 4.340 -1.400 0.000 0.282 49 L C -0.158 176.712 176.870 -0.000 0.000 1.036 49 L CA -0.434 54.406 54.840 -0.001 0.000 0.806 49 L CB 1.454 43.513 42.059 0.001 0.000 1.220 49 L HN 0.592 nan 8.230 nan 0.000 0.429 50 E N 2.418 122.619 120.200 0.001 0.000 2.402 50 E HA 0.452 3.962 4.350 -1.400 0.000 0.244 50 E C 0.293 176.895 176.600 0.003 0.000 0.945 50 E CA -0.113 56.288 56.400 0.002 0.000 0.774 50 E CB 1.680 31.381 29.700 0.001 0.000 1.296 50 E HN 0.839 nan 8.360 nan 0.000 0.414 51 G N 3.901 112.703 108.800 0.004 0.000 2.523 51 G HA2 -0.335 2.785 3.960 -1.400 0.000 0.271 51 G HA3 -0.335 2.785 3.960 -1.400 0.000 0.271 51 G C 0.295 175.198 174.900 0.006 0.000 1.146 51 G CA 0.325 45.428 45.100 0.005 0.000 0.961 51 G HN 0.648 nan 8.290 nan 0.000 0.549 52 D N 0.376 120.780 120.400 0.008 0.000 2.402 52 D HA 0.322 4.122 4.640 -1.400 0.000 0.216 52 D C 0.735 177.042 176.300 0.010 0.000 1.128 52 D CA 0.815 54.820 54.000 0.010 0.000 0.833 52 D CB 0.013 40.819 40.800 0.011 0.000 0.971 52 D HN 0.455 nan 8.370 nan 0.000 0.503 53 T N 1.140 115.699 114.554 0.009 0.000 2.795 53 T HA 0.402 3.912 4.350 -1.400 0.000 0.282 53 T C 0.573 175.277 174.700 0.006 0.000 0.980 53 T CA -0.556 61.549 62.100 0.009 0.000 1.012 53 T CB 1.487 70.360 68.868 0.008 0.000 0.936 53 T HN 0.048 nan 8.240 nan 0.000 0.457 54 I N 3.467 124.041 120.570 0.007 0.000 2.311 54 I HA 0.153 3.483 4.170 -1.400 0.000 0.297 54 I C 1.529 177.647 176.117 0.001 0.000 1.131 54 I CA -0.367 60.934 61.300 0.002 0.000 1.289 54 I CB 0.479 38.479 38.000 -0.001 0.000 1.446 54 I HN 0.803 nan 8.210 nan 0.000 0.524 55 A N 4.518 127.338 122.820 0.000 0.000 1.930 55 A HA -0.085 3.395 4.320 -1.400 0.000 0.217 55 A C 0.803 178.387 177.584 -0.001 0.000 1.175 55 A CA 1.366 53.403 52.037 0.001 0.000 0.627 55 A CB -0.034 18.966 19.000 -0.000 0.000 0.815 55 A HN 0.654 nan 8.150 nan 0.000 0.443 56 D N -2.650 117.748 120.400 -0.004 0.000 2.609 56 D HA 0.596 4.396 4.640 -1.400 0.000 0.239 56 D C -1.493 174.802 176.300 -0.008 0.000 1.229 56 D CA -0.273 53.725 54.000 -0.004 0.000 0.808 56 D CB 1.624 42.420 40.800 -0.007 0.000 1.448 56 D HN 0.189 nan 8.370 nan 0.000 0.433 57 I N 0.866 121.433 120.570 -0.005 0.000 2.787 57 I HA 0.529 3.859 4.170 -1.400 0.000 0.294 57 I C -1.647 174.478 176.117 0.014 0.000 1.365 57 I CA -0.419 60.877 61.300 -0.006 0.000 1.029 57 I CB 1.463 39.449 38.000 -0.023 0.000 1.313 57 I HN 0.368 nan 8.210 nan 0.000 0.431 58 R N 5.384 125.895 120.500 0.019 0.000 2.799 58 R HA 0.671 4.171 4.340 -1.400 0.000 0.270 58 R C -1.742 174.619 176.300 0.101 0.000 1.010 58 R CA -0.656 55.467 56.100 0.038 0.000 0.916 58 R CB 2.537 32.804 30.300 -0.054 0.000 1.228 58 R HN 0.540 nan 8.270 nan 0.000 0.469 59 F N -1.154 118.752 119.950 -0.074 0.000 2.613 59 F HA 0.620 4.381 4.527 -1.277 0.000 0.314 59 F C -1.236 174.460 175.800 -0.174 0.000 1.075 59 F CA -0.884 57.074 58.000 -0.070 0.000 0.945 59 F CB 1.891 40.888 39.000 -0.006 0.000 1.310 59 F HN 0.089 nan 8.300 nan 0.000 0.467 60 Q N 1.177 120.912 119.800 -0.108 0.000 2.456 60 Q HA 0.769 4.269 4.340 -1.400 0.000 0.283 60 Q C -0.471 175.625 176.000 0.159 0.000 1.084 60 Q CA -0.603 55.000 55.803 -0.333 0.000 0.801 60 Q CB 2.275 30.839 28.738 -0.291 0.000 1.434 60 Q HN 1.336 nan 8.270 nan 0.000 0.419 61 G N 0.712 109.648 108.800 0.227 0.000 2.369 61 G HA2 0.199 3.319 3.960 -1.400 0.000 0.307 61 G HA3 0.199 3.319 3.960 -1.400 0.000 0.307 61 G C -1.874 173.226 174.900 0.332 0.000 1.327 61 G CA -0.715 44.559 45.100 0.290 0.000 0.963 61 G HN 0.318 nan 8.290 nan 0.000 0.590 62 Q N -0.897 119.036 119.800 0.222 0.000 2.456 62 Q HA 0.798 4.298 4.340 -1.400 0.000 0.284 62 Q C 0.040 176.121 176.000 0.135 0.000 1.061 62 Q CA -0.246 55.658 55.803 0.168 0.000 0.799 62 Q CB 2.304 31.116 28.738 0.123 0.000 1.445 62 Q HN 2.260 nan 8.270 nan 0.000 0.411 63 G N -0.271 108.595 108.800 0.110 0.000 2.333 63 G HA2 0.233 3.354 3.960 -1.400 0.000 0.288 63 G HA3 0.233 3.354 3.960 -1.400 0.000 0.288 63 G C -0.646 174.296 174.900 0.070 0.000 1.286 63 G CA -0.309 44.842 45.100 0.084 0.000 0.865 63 G HN 0.975 nan 8.290 nan 0.000 0.506 64 C N 0.153 119.478 119.300 0.042 0.000 2.649 64 C HA 0.724 4.344 4.460 -1.400 0.000 0.377 64 C C 2.437 177.416 174.990 -0.018 0.000 1.321 64 C CA 0.689 59.708 59.018 0.002 0.000 2.368 64 C CB 0.410 28.142 27.740 -0.013 0.000 2.597 64 C HN 2.141 nan 8.230 nan 0.000 0.678 65 A N 1.555 124.286 122.820 -0.148 0.000 1.917 65 A HA -0.119 3.361 4.320 -1.400 0.000 0.219 65 A C 2.037 179.545 177.584 -0.127 0.000 1.182 65 A CA 2.156 53.996 52.037 -0.329 0.000 0.633 65 A CB -0.818 17.625 19.000 -0.928 0.000 0.819 65 A HN 0.912 nan 8.150 nan 0.000 0.448 66 I N 0.633 121.147 120.570 -0.093 0.000 2.179 66 I HA -0.282 3.048 4.170 -1.400 0.000 0.242 66 I C 2.919 179.043 176.117 0.012 0.000 1.088 66 I CA 1.696 62.981 61.300 -0.024 0.000 1.357 66 I CB -0.349 37.646 38.000 -0.009 0.000 1.051 66 I HN 0.531 nan 8.210 nan 0.000 0.409 67 S N -0.291 115.419 115.700 0.016 0.000 2.382 67 S HA -0.162 3.468 4.470 -1.400 0.000 0.228 67 S C 1.973 176.565 174.600 -0.014 0.000 1.027 67 S CA 1.700 59.908 58.200 0.014 0.000 0.991 67 S CB -0.939 62.283 63.200 0.036 0.000 0.823 67 S HN 0.371 nan 8.310 nan 0.000 0.469 68 T N 2.794 117.380 114.554 0.054 0.000 2.701 68 T HA 0.111 3.621 4.350 -1.400 0.000 0.263 68 T C 2.285 177.017 174.700 0.054 0.000 1.040 68 T CA 1.396 63.559 62.100 0.106 0.000 1.147 68 T CB -0.890 68.100 68.868 0.204 0.000 0.865 68 T HN 0.617 nan 8.240 nan 0.000 0.426 69 A N 1.063 123.944 122.820 0.102 0.000 1.883 69 A HA -0.119 3.361 4.320 -1.400 0.000 0.217 69 A C 2.582 180.141 177.584 -0.041 0.000 1.186 69 A CA 2.197 54.298 52.037 0.106 0.000 0.624 69 A CB -1.153 17.926 19.000 0.131 0.000 0.822 69 A HN 0.438 nan 8.150 nan 0.000 0.444 70 S N -0.592 115.067 115.700 -0.067 0.000 2.356 70 S HA -0.064 3.566 4.470 -1.400 0.000 0.223 70 S C 2.199 176.588 174.600 -0.352 0.000 1.032 70 S CA 1.630 59.753 58.200 -0.129 0.000 1.005 70 S CB -0.493 62.697 63.200 -0.016 0.000 0.867 70 S HN 0.832 nan 8.310 nan 0.000 0.449 71 A N 0.363 122.887 122.820 -0.493 0.000 1.902 71 A HA -0.056 3.424 4.320 -1.400 0.000 0.217 71 A C 2.396 179.487 177.584 -0.823 0.000 1.181 71 A CA 2.148 53.642 52.037 -0.904 0.000 0.623 71 A CB -1.383 16.709 19.000 -1.513 0.000 0.818 71 A HN 0.586 nan 8.150 nan 0.000 0.443 72 S N -0.421 114.998 115.700 -0.468 0.000 2.353 72 S HA -0.133 3.497 4.470 -1.400 0.000 0.222 72 S C 1.953 176.518 174.600 -0.059 0.000 1.035 72 S CA 1.593 59.811 58.200 0.031 0.000 1.025 72 S CB -0.500 62.915 63.200 0.359 0.000 0.902 72 S HN 0.483 nan 8.310 nan 0.000 0.440 73 L N 1.281 122.358 121.223 -0.245 0.000 2.083 73 L HA -0.118 3.383 4.340 -1.400 0.000 0.209 73 L C 2.854 179.576 176.870 -0.246 0.000 1.083 73 L CA 1.511 56.151 54.840 -0.334 0.000 0.752 73 L CB -0.483 41.365 42.059 -0.352 0.000 0.899 73 L HN 0.458 nan 8.230 nan 0.000 0.433 74 M N 0.204 119.558 119.600 -0.410 0.000 2.086 74 M HA -0.189 3.451 4.480 -1.400 0.000 0.261 74 M C 2.523 178.543 176.300 -0.467 0.000 1.067 74 M CA 2.731 57.614 55.300 -0.696 0.000 1.116 74 M CB -0.796 30.942 32.600 -1.438 0.000 1.348 74 M HN 0.447 nan 8.290 nan 0.000 0.407 75 T N -1.428 112.928 114.554 -0.330 0.000 2.720 75 T HA -0.171 3.339 4.350 -1.400 0.000 0.268 75 T C 1.670 176.330 174.700 -0.066 0.000 1.037 75 T CA 1.759 63.770 62.100 -0.149 0.000 1.144 75 T CB -0.697 68.180 68.868 0.014 0.000 0.864 75 T HN 0.558 nan 8.240 nan 0.000 0.444 76 E N 1.470 121.652 120.200 -0.030 0.000 2.077 76 E HA -0.014 3.496 4.350 -1.400 0.000 0.193 76 E C 2.678 179.281 176.600 0.005 0.000 0.989 76 E CA 1.048 57.460 56.400 0.019 0.000 0.800 76 E CB -0.359 29.382 29.700 0.068 0.000 0.746 76 E HN 0.713 nan 8.360 nan 0.000 0.452 77 A N 1.147 123.958 122.820 -0.015 0.000 1.930 77 A HA -0.124 3.356 4.320 -1.400 0.000 0.217 77 A C 2.406 180.013 177.584 0.038 0.000 1.175 77 A CA 1.608 53.666 52.037 0.035 0.000 0.627 77 A CB -0.406 18.657 19.000 0.105 0.000 0.815 77 A HN 0.242 nan 8.150 nan 0.000 0.443 78 V N -2.839 117.069 119.914 -0.010 0.000 3.590 78 V HA 0.213 3.493 4.120 -1.400 0.000 0.265 78 V C 0.814 176.905 176.094 -0.005 0.000 1.239 78 V CA 0.378 62.679 62.300 0.001 0.000 1.117 78 V CB -0.754 31.049 31.823 -0.033 0.000 0.818 78 V HN 0.362 nan 8.190 nan 0.000 0.451 79 K N 1.215 121.609 120.400 -0.010 0.000 2.489 79 K HA 0.336 3.816 4.320 -1.400 0.000 0.278 79 K C 1.313 177.918 176.600 0.009 0.000 1.000 79 K CA 1.109 57.395 56.287 -0.001 0.000 1.012 79 K CB 0.236 32.739 32.500 0.006 0.000 0.903 79 K HN 0.762 nan 8.250 nan 0.000 0.485 80 G N 2.812 111.617 108.800 0.009 0.000 2.205 80 G HA2 -0.222 2.898 3.960 -1.400 0.000 0.261 80 G HA3 -0.222 2.898 3.960 -1.400 0.000 0.261 80 G C -0.168 174.741 174.900 0.015 0.000 0.980 80 G CA 0.261 45.368 45.100 0.012 0.000 0.632 80 G HN 0.539 nan 8.290 nan 0.000 0.533 81 K N 0.659 121.069 120.400 0.017 0.000 2.090 81 K HA 0.519 3.999 4.320 -1.400 0.000 0.249 81 K C 0.674 177.287 176.600 0.020 0.000 0.995 81 K CA -0.594 55.707 56.287 0.022 0.000 0.914 81 K CB 0.888 33.407 32.500 0.032 0.000 1.057 81 K HN 0.281 nan 8.250 nan 0.000 0.462 82 K N 0.502 120.915 120.400 0.022 0.000 2.202 82 K HA 0.072 3.552 4.320 -1.400 0.000 0.264 82 K C 1.439 178.054 176.600 0.025 0.000 1.010 82 K CA -0.361 55.938 56.287 0.020 0.000 0.940 82 K CB 0.718 33.229 32.500 0.019 0.000 0.983 82 K HN 0.139 nan 8.250 nan 0.000 0.475 83 V N 2.041 121.968 119.914 0.022 0.000 2.324 83 V HA -0.323 2.957 4.120 -1.400 0.000 0.250 83 V C 2.114 178.229 176.094 0.034 0.000 1.060 83 V CA 2.462 64.778 62.300 0.027 0.000 1.042 83 V CB -0.760 31.076 31.823 0.022 0.000 0.650 83 V HN 0.964 nan 8.190 nan 0.000 0.450 84 A N -0.477 122.361 122.820 0.029 0.000 1.969 84 A HA -0.197 3.283 4.320 -1.400 0.000 0.218 84 A C 2.156 179.761 177.584 0.035 0.000 1.169 84 A CA 1.622 53.677 52.037 0.030 0.000 0.635 84 A CB -0.375 18.639 19.000 0.023 0.000 0.810 84 A HN 0.655 nan 8.150 nan 0.000 0.445 85 E N -0.173 120.049 120.200 0.036 0.000 2.152 85 E HA 0.007 3.517 4.350 -1.400 0.000 0.192 85 E C 2.198 178.835 176.600 0.062 0.000 0.983 85 E CA 0.710 57.135 56.400 0.041 0.000 0.818 85 E CB -0.214 29.508 29.700 0.036 0.000 0.758 85 E HN 0.616 nan 8.360 nan 0.000 0.467 86 A N 1.206 124.070 122.820 0.072 0.000 1.929 86 A HA -0.089 3.391 4.320 -1.400 0.000 0.216 86 A C 2.153 179.824 177.584 0.145 0.000 1.176 86 A CA 0.786 52.892 52.037 0.115 0.000 0.628 86 A CB -0.462 18.588 19.000 0.083 0.000 0.816 86 A HN 0.118 nan 8.150 nan 0.000 0.444 87 L N -0.692 120.589 121.223 0.097 0.000 2.141 87 L HA -0.128 3.372 4.340 -1.400 0.000 0.209 87 L C 2.597 179.501 176.870 0.058 0.000 1.094 87 L CA 0.963 55.856 54.840 0.088 0.000 0.763 87 L CB -0.416 41.680 42.059 0.062 0.000 0.908 87 L HN 0.339 nan 8.230 nan 0.000 0.437 88 E N 0.305 120.531 120.200 0.043 0.000 2.072 88 E HA -0.154 3.356 4.350 -1.400 0.000 0.191 88 E C 2.374 178.969 176.600 -0.008 0.000 0.985 88 E CA 0.997 57.406 56.400 0.015 0.000 0.801 88 E CB -0.139 29.570 29.700 0.016 0.000 0.750 88 E HN 0.459 nan 8.360 nan 0.000 0.452 89 L N 0.518 121.753 121.223 0.020 0.000 2.042 89 L HA -0.200 3.300 4.340 -1.400 0.000 0.210 89 L C 2.698 179.433 176.870 -0.226 0.000 1.076 89 L CA 1.247 56.071 54.840 -0.026 0.000 0.749 89 L CB -0.443 41.684 42.059 0.113 0.000 0.893 89 L HN 0.116 nan 8.230 nan 0.000 0.432 90 S N -0.299 115.321 115.700 -0.133 0.000 2.370 90 S HA -0.263 3.367 4.470 -1.400 0.000 0.226 90 S C 2.185 176.640 174.600 -0.242 0.000 1.033 90 S CA 1.580 59.601 58.200 -0.298 0.000 1.011 90 S CB -0.196 63.108 63.200 0.173 0.000 0.852 90 S HN 0.331 nan 8.310 nan 0.000 0.457 91 R N 0.556 120.992 120.500 -0.106 0.000 2.081 91 R HA -0.058 3.442 4.340 -1.400 0.000 0.235 91 R C 2.271 178.498 176.300 -0.122 0.000 1.131 91 R CA 1.626 57.677 56.100 -0.081 0.000 0.960 91 R CB -0.201 30.076 30.300 -0.037 0.000 0.856 91 R HN 0.373 nan 8.270 nan 0.000 0.436 92 K N -0.486 119.835 120.400 -0.131 0.000 2.057 92 K HA -0.156 3.324 4.320 -1.400 0.000 0.206 92 K C 1.944 178.424 176.600 -0.200 0.000 1.050 92 K CA 1.439 57.645 56.287 -0.134 0.000 0.935 92 K CB -0.288 32.154 32.500 -0.097 0.000 0.715 92 K HN 0.134 nan 8.250 nan 0.000 0.439 93 F N 2.663 122.336 119.950 -0.462 0.000 2.102 93 F HA -0.217 3.716 4.527 -0.990 0.000 0.298 93 F C 2.227 177.766 175.800 -0.435 0.000 1.105 93 F CA 1.602 59.258 58.000 -0.573 0.000 1.239 93 F CB -0.053 38.241 39.000 -1.176 0.000 0.991 93 F HN 0.016 nan 8.300 nan 0.000 0.474 94 Q N -0.143 119.472 119.800 -0.308 0.000 2.119 94 Q HA -0.133 3.367 4.340 -1.400 0.000 0.201 94 Q C 2.448 178.311 176.000 -0.228 0.000 0.972 94 Q CA 1.232 56.890 55.803 -0.242 0.000 0.847 94 Q CB -0.462 28.212 28.738 -0.108 0.000 0.903 94 Q HN 0.532 nan 8.270 nan 0.000 0.433 95 A N 1.140 123.841 122.820 -0.197 0.000 1.933 95 A HA -0.217 3.263 4.320 -1.400 0.000 0.218 95 A C 2.026 179.493 177.584 -0.194 0.000 1.175 95 A CA 1.482 53.427 52.037 -0.154 0.000 0.628 95 A CB -0.543 18.385 19.000 -0.119 0.000 0.814 95 A HN 0.447 nan 8.150 nan 0.000 0.444 96 M N 0.310 119.741 119.600 -0.281 0.000 2.077 96 M HA -0.130 3.510 4.480 -1.400 0.000 0.261 96 M C 2.019 178.124 176.300 -0.325 0.000 1.070 96 M CA 2.577 57.696 55.300 -0.303 0.000 1.125 96 M CB -0.171 32.200 32.600 -0.380 0.000 1.339 96 M HN 0.387 nan 8.290 nan 0.000 0.409 97 V N -2.614 117.022 119.914 -0.462 0.000 2.878 97 V HA 0.018 3.298 4.120 -1.400 0.000 0.250 97 V C 1.785 177.755 176.094 -0.207 0.000 1.075 97 V CA 0.768 62.851 62.300 -0.362 0.000 1.096 97 V CB -0.469 31.057 31.823 -0.495 0.000 0.724 97 V HN 0.379 nan 8.190 nan 0.000 0.467 98 V N 0.597 120.403 119.914 -0.181 0.000 2.492 98 V HA 0.064 3.344 4.120 -1.400 0.000 0.241 98 V C 2.507 178.554 176.094 -0.078 0.000 1.041 98 V CA 1.794 64.038 62.300 -0.093 0.000 1.057 98 V CB -0.400 31.391 31.823 -0.053 0.000 0.711 98 V HN 0.494 nan 8.190 nan 0.000 0.468 99 E N 0.150 120.295 120.200 -0.091 0.000 2.442 99 E HA 0.203 3.713 4.350 -1.400 0.000 0.195 99 E C 1.540 178.095 176.600 -0.074 0.000 1.030 99 E CA 0.557 56.915 56.400 -0.070 0.000 0.869 99 E CB 0.258 29.918 29.700 -0.065 0.000 0.857 99 E HN 0.628 nan 8.360 nan 0.000 0.505 100 G N 1.432 110.174 108.800 -0.098 0.000 2.176 100 G HA2 -0.324 2.796 3.960 -1.400 0.000 0.252 100 G HA3 -0.324 2.796 3.960 -1.400 0.000 0.252 100 G C 0.319 175.171 174.900 -0.081 0.000 1.024 100 G CA 0.143 45.189 45.100 -0.090 0.000 0.755 100 G HN 0.452 nan 8.290 nan 0.000 0.507 101 A N -0.022 122.744 122.820 -0.090 0.000 2.346 101 A HA 0.673 4.153 4.320 -1.400 0.000 0.252 101 A C -1.389 176.150 177.584 -0.074 0.000 1.089 101 A CA -0.791 51.201 52.037 -0.075 0.000 0.797 101 A CB 0.183 19.137 19.000 -0.077 0.000 1.047 101 A HN 0.199 nan 8.150 nan 0.000 0.494 102 P HA 0.192 nan 4.420 nan 0.000 0.260 102 P C -2.344 174.922 177.300 -0.056 0.000 1.207 102 P CA -0.331 62.742 63.100 -0.046 0.000 0.780 102 P CB -0.368 31.312 31.700 -0.034 0.000 0.789 103 P HA -0.090 nan 4.420 nan 0.000 0.260 103 P C -0.092 177.179 177.300 -0.047 0.000 1.172 103 P CA 0.546 63.603 63.100 -0.071 0.000 0.760 103 P CB 0.259 31.924 31.700 -0.058 0.000 0.773 104 D N 5.138 125.505 120.400 -0.056 0.000 2.343 104 D HA 0.044 3.844 4.640 -1.400 0.000 0.255 104 D C -1.397 174.892 176.300 -0.017 0.000 1.187 104 D CA -1.927 52.052 54.000 -0.035 0.000 0.875 104 D CB 0.853 41.628 40.800 -0.042 0.000 1.136 104 D HN 0.137 nan 8.370 nan 0.000 0.469 105 P HA -0.163 nan 4.420 nan 0.000 0.217 105 P C 1.254 178.565 177.300 0.018 0.000 1.148 105 P CA 1.242 64.350 63.100 0.013 0.000 0.834 105 P CB 0.114 31.822 31.700 0.014 0.000 0.783 106 T N -1.806 112.755 114.554 0.011 0.000 3.077 106 T HA -0.063 3.447 4.350 -1.400 0.000 0.269 106 T C 1.440 176.154 174.700 0.024 0.000 1.146 106 T CA 0.578 62.688 62.100 0.017 0.000 1.091 106 T CB -0.911 67.965 68.868 0.012 0.000 0.892 106 T HN -0.005 nan 8.240 nan 0.000 0.533 107 L N 0.044 121.278 121.223 0.018 0.000 2.291 107 L HA 0.207 3.707 4.340 -1.400 0.000 0.214 107 L C 2.188 179.082 176.870 0.041 0.000 1.120 107 L CA 0.445 55.303 54.840 0.031 0.000 0.799 107 L CB -1.097 40.972 42.059 0.017 0.000 0.925 107 L HN 0.551 nan 8.230 nan 0.000 0.446 108 G N 0.770 109.595 108.800 0.041 0.000 2.611 108 G HA2 -0.415 2.705 3.960 -1.400 0.000 0.301 108 G HA3 -0.415 2.705 3.960 -1.400 0.000 0.301 108 G C 0.533 175.457 174.900 0.040 0.000 1.233 108 G CA 0.484 45.616 45.100 0.054 0.000 0.993 108 G HN 0.278 nan 8.290 nan 0.000 0.553 109 D N 0.657 121.081 120.400 0.039 0.000 2.265 109 D HA -0.048 3.752 4.640 -1.400 0.000 0.208 109 D C 2.566 178.813 176.300 -0.088 0.000 0.977 109 D CA 1.130 55.131 54.000 0.001 0.000 0.871 109 D CB -0.180 40.629 40.800 0.016 0.000 0.925 109 D HN 0.403 nan 8.370 nan 0.000 0.485 110 L N 0.150 121.358 121.223 -0.025 0.000 2.362 110 L HA -0.087 3.413 4.340 -1.400 0.000 0.219 110 L C 2.256 179.107 176.870 -0.032 0.000 1.134 110 L CA 0.230 55.097 54.840 0.045 0.000 0.807 110 L CB -0.261 41.911 42.059 0.190 0.000 0.927 110 L HN 0.048 nan 8.230 nan 0.000 0.447 111 L N -0.183 120.942 121.223 -0.164 0.000 2.353 111 L HA -0.178 3.322 4.340 -1.400 0.000 0.220 111 L C 2.749 179.234 176.870 -0.641 0.000 1.133 111 L CA 0.670 55.337 54.840 -0.287 0.000 0.798 111 L CB -0.687 41.271 42.059 -0.168 0.000 0.922 111 L HN 0.273 nan 8.230 nan 0.000 0.445 112 A N -0.032 122.297 122.820 -0.819 0.000 2.070 112 A HA -0.106 3.374 4.320 -1.400 0.000 0.220 112 A C 2.051 179.462 177.584 -0.288 0.000 1.159 112 A CA 1.196 52.742 52.037 -0.819 0.000 0.656 112 A CB -0.395 18.354 19.000 -0.419 0.000 0.800 112 A HN 0.453 nan 8.150 nan 0.000 0.453 113 L N -0.688 120.439 121.223 -0.159 0.000 2.607 113 L HA 0.018 3.518 4.340 -1.400 0.000 0.228 113 L C 2.315 179.114 176.870 -0.117 0.000 1.123 113 L CA 0.524 55.333 54.840 -0.052 0.000 0.890 113 L CB -0.170 41.960 42.059 0.118 0.000 1.103 113 L HN 0.620 nan 8.230 nan 0.000 0.468 114 Q N 1.072 120.778 119.800 -0.158 0.000 2.173 114 Q HA -0.216 3.284 4.340 -1.400 0.000 0.208 114 Q C 2.036 177.976 176.000 -0.099 0.000 0.989 114 Q CA 2.057 57.770 55.803 -0.150 0.000 0.872 114 Q CB -0.233 28.445 28.738 -0.100 0.000 0.909 114 Q HN 0.495 nan 8.270 nan 0.000 0.420 115 G N 0.373 109.141 108.800 -0.053 0.000 2.470 115 G HA2 -0.207 2.913 3.960 -1.400 0.000 0.220 115 G HA3 -0.207 2.913 3.960 -1.400 0.000 0.220 115 G C 1.351 176.226 174.900 -0.040 0.000 1.121 115 G CA 0.624 45.707 45.100 -0.029 0.000 0.766 115 G HN 0.337 nan 8.290 nan 0.000 0.553 116 V N 1.154 121.035 119.914 -0.054 0.000 2.720 116 V HA -0.020 3.260 4.120 -1.400 0.000 0.256 116 V C 3.002 179.060 176.094 -0.060 0.000 1.082 116 V CA 2.054 64.326 62.300 -0.046 0.000 1.101 116 V CB -0.472 31.329 31.823 -0.036 0.000 0.693 116 V HN 0.426 nan 8.190 nan 0.000 0.479 117 A N -0.461 122.307 122.820 -0.087 0.000 2.024 117 A HA -0.161 3.319 4.320 -1.400 0.000 0.220 117 A C 2.069 179.621 177.584 -0.055 0.000 1.164 117 A CA 1.529 53.514 52.037 -0.087 0.000 0.643 117 A CB -0.369 18.567 19.000 -0.108 0.000 0.806 117 A HN 0.496 nan 8.150 nan 0.000 0.451 118 K N -0.616 119.758 120.400 -0.042 0.000 2.459 118 K HA 0.194 3.674 4.320 -1.400 0.000 0.193 118 K C -0.066 176.521 176.600 -0.022 0.000 1.030 118 K CA 0.401 56.671 56.287 -0.028 0.000 1.026 118 K CB -0.071 32.416 32.500 -0.021 0.000 0.809 118 K HN 0.489 nan 8.250 nan 0.000 0.504 119 L N 1.478 122.688 121.223 -0.023 0.000 2.502 119 L HA 0.224 3.724 4.340 -1.400 0.000 0.247 119 L C -1.893 174.968 176.870 -0.014 0.000 1.180 119 L CA -1.588 53.243 54.840 -0.015 0.000 0.956 119 L CB 1.409 43.461 42.059 -0.012 0.000 1.282 119 L HN -0.204 nan 8.230 nan 0.000 0.470 120 P HA -0.296 nan 4.420 nan 0.000 0.217 120 P C 1.609 178.907 177.300 -0.002 0.000 1.158 120 P CA 1.840 64.933 63.100 -0.011 0.000 0.887 120 P CB 0.379 32.072 31.700 -0.011 0.000 0.792 121 A N -0.874 121.946 122.820 -0.000 0.000 2.070 121 A HA -0.162 3.318 4.320 -1.400 0.000 0.220 121 A C 2.006 179.596 177.584 0.011 0.000 1.159 121 A CA 1.338 53.379 52.037 0.006 0.000 0.656 121 A CB -0.835 18.167 19.000 0.003 0.000 0.800 121 A HN 0.175 nan 8.150 nan 0.000 0.453 122 R N -1.190 119.315 120.500 0.008 0.000 2.334 122 R HA 0.183 3.683 4.340 -1.400 0.000 0.216 122 R C 1.409 177.724 176.300 0.026 0.000 0.905 122 R CA 0.328 56.437 56.100 0.014 0.000 1.064 122 R CB 0.026 30.329 30.300 0.005 0.000 1.046 122 R HN 0.311 nan 8.270 nan 0.000 0.508 123 V N 2.729 122.655 119.914 0.021 0.000 2.469 123 V HA -0.323 2.957 4.120 -1.400 0.000 0.251 123 V C 2.289 178.428 176.094 0.076 0.000 1.064 123 V CA 2.109 64.426 62.300 0.028 0.000 1.066 123 V CB -0.474 31.352 31.823 0.005 0.000 0.667 123 V HN 0.435 nan 8.190 nan 0.000 0.461 124 K N -0.502 119.946 120.400 0.079 0.000 2.209 124 K HA -0.167 3.313 4.320 -1.400 0.000 0.204 124 K C 2.065 178.736 176.600 0.118 0.000 1.048 124 K CA 1.865 58.221 56.287 0.115 0.000 0.940 124 K CB -0.902 31.649 32.500 0.085 0.000 0.729 124 K HN 0.474 nan 8.250 nan 0.000 0.451 125 C N 1.081 120.433 119.300 0.086 0.000 2.435 125 C HA 0.099 3.719 4.460 -1.400 0.000 0.279 125 C C 2.979 178.030 174.990 0.101 0.000 1.321 125 C CA 0.715 59.779 59.018 0.076 0.000 1.752 125 C CB -0.832 26.937 27.740 0.047 0.000 1.959 125 C HN 0.686 nan 8.230 nan 0.000 0.500 126 A N 1.049 123.953 122.820 0.141 0.000 1.935 126 A HA -0.078 3.402 4.320 -1.400 0.000 0.214 126 A C 2.261 180.060 177.584 0.359 0.000 1.178 126 A CA 1.944 54.125 52.037 0.241 0.000 0.640 126 A CB -0.874 18.288 19.000 0.271 0.000 0.825 126 A HN 0.621 nan 8.150 nan 0.000 0.447 127 T N -2.451 112.281 114.554 0.297 0.000 3.067 127 T HA 0.012 3.522 4.350 -1.400 0.000 0.261 127 T C 1.693 176.483 174.700 0.151 0.000 1.110 127 T CA 0.923 63.174 62.100 0.251 0.000 1.113 127 T CB -0.353 68.603 68.868 0.147 0.000 0.917 127 T HN 0.124 nan 8.240 nan 0.000 0.499 128 L N 2.413 123.754 121.223 0.197 0.000 1.997 128 L HA -0.043 3.457 4.340 -1.400 0.000 0.216 128 L C 2.842 179.753 176.870 0.069 0.000 1.074 128 L CA 2.220 57.168 54.840 0.180 0.000 0.763 128 L CB -1.353 40.774 42.059 0.113 0.000 0.890 128 L HN 0.372 nan 8.230 nan 0.000 0.434 129 A N -1.699 121.080 122.820 -0.068 0.000 1.978 129 A HA -0.248 3.232 4.320 -1.400 0.000 0.220 129 A C 2.020 179.416 177.584 -0.314 0.000 1.170 129 A CA 1.864 53.746 52.037 -0.259 0.000 0.636 129 A CB -1.302 17.394 19.000 -0.507 0.000 0.810 129 A HN 0.705 nan 8.150 nan 0.000 0.448 130 W N -0.960 120.198 121.300 -0.236 0.000 2.436 130 W HA -0.026 4.281 4.660 -0.588 0.000 0.284 130 W C 2.250 178.654 176.519 -0.192 0.000 1.225 130 W CA 1.359 58.549 57.345 -0.258 0.000 1.271 130 W CB -0.442 28.826 29.460 -0.321 0.000 1.114 130 W HN 0.545 nan 8.180 nan 0.000 0.559 131 H N -0.860 118.320 119.070 0.183 0.000 2.428 131 H HA -0.008 3.729 4.556 -1.366 0.000 0.296 131 H C 2.269 177.633 175.328 0.060 0.000 1.062 131 H CA 1.369 57.487 56.048 0.115 0.000 1.350 131 H CB -0.295 29.523 29.762 0.093 0.000 1.403 131 H HN 0.115 nan 8.280 nan 0.000 0.533 132 A N 0.820 123.715 122.820 0.124 0.000 1.930 132 A HA -0.116 3.364 4.320 -1.400 0.000 0.217 132 A C 2.201 179.796 177.584 0.019 0.000 1.175 132 A CA 1.131 53.202 52.037 0.056 0.000 0.627 132 A CB -0.599 18.413 19.000 0.019 0.000 0.815 132 A HN 0.340 nan 8.150 nan 0.000 0.443 133 L N 0.309 121.514 121.223 -0.030 0.000 1.989 133 L HA -0.188 3.312 4.340 -1.400 0.000 0.211 133 L C 2.235 179.120 176.870 0.025 0.000 1.071 133 L CA 2.551 57.363 54.840 -0.047 0.000 0.749 133 L CB -0.721 41.260 42.059 -0.130 0.000 0.890 133 L HN 0.518 nan 8.230 nan 0.000 0.431 134 E N -0.609 119.638 120.200 0.079 0.000 2.097 134 E HA -0.314 3.196 4.350 -1.400 0.000 0.196 134 E C 2.086 178.729 176.600 0.072 0.000 1.000 134 E CA 1.585 58.042 56.400 0.095 0.000 0.804 134 E CB -0.205 29.577 29.700 0.137 0.000 0.740 134 E HN 0.670 nan 8.360 nan 0.000 0.454 135 E N 0.536 120.780 120.200 0.073 0.000 2.077 135 E HA -0.184 3.327 4.350 -1.400 0.000 0.193 135 E C 2.062 178.683 176.600 0.035 0.000 0.989 135 E CA 0.917 57.349 56.400 0.054 0.000 0.800 135 E CB -0.041 29.692 29.700 0.055 0.000 0.746 135 E HN 0.207 nan 8.360 nan 0.000 0.452 136 A N 0.927 123.763 122.820 0.027 0.000 1.933 136 A HA -0.112 3.368 4.320 -1.400 0.000 0.218 136 A C 2.094 179.687 177.584 0.015 0.000 1.175 136 A CA 0.948 52.994 52.037 0.015 0.000 0.628 136 A CB -0.456 18.545 19.000 0.003 0.000 0.814 136 A HN 0.310 nan 8.150 nan 0.000 0.444 137 L N -0.704 120.532 121.223 0.021 0.000 2.554 137 L HA 0.040 3.541 4.340 -1.400 0.000 0.226 137 L C 1.134 178.019 176.870 0.026 0.000 1.137 137 L CA -0.203 54.651 54.840 0.022 0.000 0.863 137 L CB -0.298 41.779 42.059 0.029 0.000 0.985 137 L HN 0.220 nan 8.230 nan 0.000 0.451 138 R N 0.000 120.517 120.500 0.028 0.000 2.786 138 R HA 0.000 3.500 4.340 -1.400 0.000 0.208 138 R CA 0.000 56.116 56.100 0.027 0.000 0.921 138 R CB 0.000 30.319 30.300 0.031 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535