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 3oaj_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKKTMGIHHI TAIVGHPQEN TDFYAGVLGL RLVKQTVNFD DPGTYHLYFG DATA SEQUENCE NEGGKPGTII TFFPWAGARQ GVIGDGQVGV TSYVVPKGAM AFWEKRLEKF DATA SEQUENCE NVPYTKIERF GEQYVEFDDP HGLHLEIVER EEGEANTWTF GEVTPDVAIK DATA SEQUENCE GFGGATLLSE QPDKTADLLE NIMGLERVGK EGDFVRYRSA GDIGNVIDLK DATA SEQUENCE LTPIGRGQMG AGTVHHIAWR ANDDEDQLDW QRYIASHGYG VTPVRDRNYF DATA SEQUENCE NAIYFREHGE ILFEIATDPP GFAHDETQET MGEKLMLPVQ YEPHRTQIEQ DATA SEQUENCE GLLPFEVREL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.134 177.584 -0.750 0.000 1.274 3 A CA 0.000 51.627 52.037 -0.684 0.000 0.836 3 A CB 0.000 18.650 19.000 -0.583 0.000 0.831 4 K N 0.227 120.093 120.400 -0.889 0.000 2.258 4 K HA 0.693 5.014 4.320 0.002 0.000 0.236 4 K C -1.037 175.275 176.600 -0.480 0.000 1.008 4 K CA -0.489 55.255 56.287 -0.905 0.000 0.869 4 K CB 1.654 33.087 32.500 -1.778 0.000 1.171 4 K HN 0.596 nan 8.250 nan 0.000 0.447 5 K N 0.828 121.051 120.400 -0.294 0.000 2.637 5 K HA 0.156 4.477 4.320 0.002 0.000 0.248 5 K C -1.225 175.487 176.600 0.188 0.000 0.971 5 K CA -0.176 56.095 56.287 -0.026 0.000 0.858 5 K CB 1.673 34.137 32.500 -0.060 0.000 1.170 5 K HN 0.568 nan 8.250 nan 0.000 0.443 6 T N 3.479 118.207 114.554 0.290 0.000 2.882 6 T HA 0.181 4.532 4.350 0.002 0.000 0.287 6 T C 1.602 176.387 174.700 0.142 0.000 0.992 6 T CA -0.613 61.644 62.100 0.262 0.000 1.076 6 T CB 0.668 69.625 68.868 0.149 0.000 0.961 6 T HN 0.557 nan 8.240 nan 0.000 0.490 7 M N 2.862 122.542 119.600 0.134 0.000 2.279 7 M HA 0.173 4.654 4.480 0.002 0.000 0.264 7 M C 1.310 177.678 176.300 0.113 0.000 1.062 7 M CA 1.201 56.561 55.300 0.100 0.000 1.099 7 M CB -1.414 31.235 32.600 0.083 0.000 1.394 7 M HN 0.939 nan 8.290 nan 0.000 0.426 8 G N -0.307 108.594 108.800 0.168 0.000 2.350 8 G HA2 0.120 4.081 3.960 0.002 0.000 0.282 8 G HA3 0.120 4.081 3.960 0.002 0.000 0.282 8 G C -1.044 173.976 174.900 0.200 0.000 1.314 8 G CA -1.075 44.158 45.100 0.221 0.000 0.915 8 G HN 0.173 nan 8.290 nan 0.000 0.499 9 I N 1.546 122.115 120.570 -0.001 0.000 2.710 9 I HA 0.098 4.269 4.170 0.002 0.000 0.286 9 I C 1.762 177.815 176.117 -0.107 0.000 1.181 9 I CA -0.338 60.773 61.300 -0.315 0.000 1.430 9 I CB 0.998 38.728 38.000 -0.450 0.000 1.367 9 I HN 0.708 nan 8.210 nan 0.000 0.577 10 H N 6.779 125.683 119.070 -0.277 0.000 2.320 10 H HA 0.103 4.660 4.556 0.002 0.000 0.309 10 H C 0.015 175.335 175.328 -0.013 0.000 1.057 10 H CA 1.237 57.196 56.048 -0.149 0.000 1.374 10 H CB 0.609 30.236 29.762 -0.225 0.000 1.421 10 H HN 0.736 nan 8.280 nan 0.000 0.532 11 H N -1.859 117.217 119.070 0.010 0.000 2.990 11 H HA 0.408 4.965 4.556 0.002 0.000 0.336 11 H C -1.314 173.887 175.328 -0.211 0.000 1.306 11 H CA -0.891 55.189 56.048 0.054 0.000 1.118 11 H CB 1.275 31.113 29.762 0.126 0.000 1.856 11 H HN 0.107 nan 8.280 nan 0.000 0.538 12 I N 0.997 121.487 120.570 -0.133 0.000 2.608 12 I HA 0.337 4.508 4.170 0.002 0.000 0.295 12 I C -0.494 175.436 176.117 -0.311 0.000 1.049 12 I CA -0.502 60.561 61.300 -0.395 0.000 1.063 12 I CB 2.467 40.106 38.000 -0.601 0.000 1.248 12 I HN 0.566 nan 8.210 nan 0.000 0.424 13 T N 4.379 118.650 114.554 -0.472 0.000 2.848 13 T HA 0.765 5.116 4.350 0.002 0.000 0.285 13 T C -0.724 173.723 174.700 -0.422 0.000 0.995 13 T CA -0.566 61.211 62.100 -0.538 0.000 0.970 13 T CB 1.710 70.193 68.868 -0.641 0.000 0.976 13 T HN 0.663 nan 8.240 nan 0.000 0.441 14 A N 3.138 125.705 122.820 -0.421 0.000 2.454 14 A HA 0.866 5.188 4.320 0.002 0.000 0.302 14 A C -0.783 176.744 177.584 -0.096 0.000 1.079 14 A CA -0.797 51.143 52.037 -0.162 0.000 0.731 14 A CB 0.981 19.944 19.000 -0.062 0.000 1.299 14 A HN 0.848 nan 8.150 nan 0.000 0.413 15 I N 2.188 122.736 120.570 -0.035 0.000 2.342 15 I HA 0.480 4.651 4.170 0.002 0.000 0.291 15 I C 0.228 176.252 176.117 -0.155 0.000 1.010 15 I CA -0.360 60.824 61.300 -0.193 0.000 1.308 15 I CB 1.284 39.175 38.000 -0.183 0.000 1.400 15 I HN 0.628 nan 8.210 nan 0.000 0.488 16 V N 2.986 122.739 119.914 -0.269 0.000 3.087 16 V HA 0.879 5.000 4.120 0.002 0.000 0.311 16 V C 0.212 176.025 176.094 -0.468 0.000 1.333 16 V CA -0.451 61.695 62.300 -0.256 0.000 1.054 16 V CB 0.906 32.661 31.823 -0.115 0.000 1.123 16 V HN 0.688 nan 8.190 nan 0.000 0.473 17 G N -1.439 106.789 108.800 -0.954 0.000 2.714 17 G HA2 0.303 4.264 3.960 0.002 0.000 0.197 17 G HA3 0.303 4.264 3.960 0.002 0.000 0.197 17 G C -0.162 174.516 174.900 -0.370 0.000 1.449 17 G CA -0.442 44.193 45.100 -0.774 0.000 1.065 17 G HN 1.043 nan 8.290 nan 0.000 0.575 18 H N 2.004 120.955 119.070 -0.200 0.000 3.140 18 H HA -0.008 4.549 4.556 0.002 0.000 0.316 18 H C -1.043 174.250 175.328 -0.059 0.000 0.986 18 H CA -0.660 55.372 56.048 -0.028 0.000 1.397 18 H CB 1.647 31.443 29.762 0.057 0.000 1.377 18 H HN 0.032 nan 8.280 nan 0.000 0.585 19 P HA -0.180 nan 4.420 nan 0.000 0.218 19 P C 1.384 178.568 177.300 -0.194 0.000 1.148 19 P CA 1.208 64.122 63.100 -0.310 0.000 0.822 19 P CB 0.407 31.697 31.700 -0.683 0.000 0.784 20 Q N 0.835 120.824 119.800 0.314 0.000 2.079 20 Q HA -0.151 4.190 4.340 0.002 0.000 0.200 20 Q C 2.186 178.249 176.000 0.106 0.000 0.974 20 Q CA 1.687 57.619 55.803 0.216 0.000 0.840 20 Q CB -0.663 28.204 28.738 0.216 0.000 0.898 20 Q HN 0.291 nan 8.270 nan 0.000 0.430 21 E N -0.033 120.233 120.200 0.110 0.000 2.051 21 E HA -0.194 4.157 4.350 0.002 0.000 0.192 21 E C 1.847 178.468 176.600 0.036 0.000 0.991 21 E CA 0.980 57.418 56.400 0.063 0.000 0.799 21 E CB -0.317 29.465 29.700 0.138 0.000 0.748 21 E HN 0.495 nan 8.360 nan 0.000 0.449 22 N N 0.350 119.103 118.700 0.088 0.000 2.069 22 N HA -0.165 4.576 4.740 0.002 0.000 0.191 22 N C 1.660 177.120 175.510 -0.082 0.000 1.031 22 N CA 1.865 54.877 53.050 -0.064 0.000 0.852 22 N CB 0.040 38.386 38.487 -0.237 0.000 1.018 22 N HN 0.046 nan 8.380 nan 0.000 0.423 23 T N 0.900 115.437 114.554 -0.028 0.000 2.777 23 T HA -0.087 4.264 4.350 0.002 0.000 0.266 23 T C 1.104 175.840 174.700 0.060 0.000 1.040 23 T CA 1.125 63.285 62.100 0.099 0.000 1.141 23 T CB -0.376 68.642 68.868 0.251 0.000 0.868 23 T HN 0.256 nan 8.240 nan 0.000 0.444 24 D N 0.309 120.746 120.400 0.061 0.000 2.182 24 D HA -0.046 4.595 4.640 0.002 0.000 0.201 24 D C 1.595 177.851 176.300 -0.074 0.000 0.986 24 D CA 0.730 54.745 54.000 0.026 0.000 0.847 24 D CB -0.294 40.523 40.800 0.029 0.000 0.942 24 D HN 0.323 nan 8.370 nan 0.000 0.467 25 F N -0.221 119.580 119.950 -0.249 0.000 2.094 25 F HA -0.119 4.410 4.527 0.002 0.000 0.291 25 F C 2.040 177.534 175.800 -0.509 0.000 1.109 25 F CA 1.137 58.891 58.000 -0.411 0.000 1.221 25 F CB -0.410 38.290 39.000 -0.500 0.000 1.014 25 F HN -0.101 nan 8.300 nan 0.000 0.473 26 Y N -0.287 119.800 120.300 -0.354 0.000 2.263 26 Y HA -0.029 4.522 4.550 0.002 0.000 0.292 26 Y C 2.415 178.042 175.900 -0.455 0.000 1.130 26 Y CA 1.270 59.032 58.100 -0.564 0.000 1.179 26 Y CB -0.864 36.985 38.460 -1.018 0.000 0.998 26 Y HN 0.139 nan 8.280 nan 0.000 0.532 27 A N -0.407 122.292 122.820 -0.201 0.000 1.871 27 A HA 0.124 4.445 4.320 0.002 0.000 0.211 27 A C 2.482 180.065 177.584 -0.002 0.000 1.207 27 A CA 1.117 53.082 52.037 -0.120 0.000 0.620 27 A CB -1.351 17.611 19.000 -0.062 0.000 0.860 27 A HN 0.391 nan 8.150 nan 0.000 0.450 28 G N -0.470 108.357 108.800 0.046 0.000 2.433 28 G HA2 -0.074 3.888 3.960 0.002 0.000 0.216 28 G HA3 -0.074 3.888 3.960 0.002 0.000 0.216 28 G C 1.458 176.247 174.900 -0.185 0.000 1.186 28 G CA 1.586 46.735 45.100 0.082 0.000 0.779 28 G HN 0.305 nan 8.290 nan 0.000 0.543 29 V N 0.420 120.037 119.914 -0.494 0.000 2.374 29 V HA 0.140 4.261 4.120 0.002 0.000 0.241 29 V C 2.650 178.573 176.094 -0.285 0.000 1.034 29 V CA 0.843 62.727 62.300 -0.692 0.000 1.037 29 V CB -0.237 30.917 31.823 -1.115 0.000 0.682 29 V HN 0.263 nan 8.190 nan 0.000 0.463 30 L N 0.467 121.460 121.223 -0.383 0.000 2.492 30 L HA 0.269 4.610 4.340 0.002 0.000 0.223 30 L C 1.818 178.764 176.870 0.127 0.000 1.132 30 L CA 0.953 55.701 54.840 -0.153 0.000 0.850 30 L CB -0.553 41.212 42.059 -0.490 0.000 0.966 30 L HN 0.611 nan 8.230 nan 0.000 0.454 31 G N 0.764 109.638 108.800 0.124 0.000 2.155 31 G HA2 -0.280 3.681 3.960 0.002 0.000 0.257 31 G HA3 -0.280 3.681 3.960 0.002 0.000 0.257 31 G C 0.313 175.339 174.900 0.211 0.000 0.983 31 G CA -0.032 45.230 45.100 0.270 0.000 0.676 31 G HN 0.239 nan 8.290 nan 0.000 0.528 32 L N -0.222 121.036 121.223 0.058 0.000 2.452 32 L HA 0.397 4.739 4.340 0.002 0.000 0.267 32 L C 1.323 178.171 176.870 -0.038 0.000 1.188 32 L CA -0.676 54.184 54.840 0.034 0.000 0.821 32 L CB 0.627 42.708 42.059 0.036 0.000 1.102 32 L HN 0.282 nan 8.230 nan 0.000 0.470 33 R N 1.955 122.254 120.500 -0.334 0.000 2.308 33 R HA 0.280 4.621 4.340 0.002 0.000 0.305 33 R C -0.668 175.390 176.300 -0.403 0.000 1.053 33 R CA -0.846 54.812 56.100 -0.737 0.000 0.957 33 R CB 0.905 30.263 30.300 -1.571 0.000 1.022 33 R HN 0.412 nan 8.270 nan 0.000 0.461 34 L N 7.161 128.148 121.223 -0.394 0.000 2.433 34 L HA 0.059 4.400 4.340 0.002 0.000 0.284 34 L C 0.698 177.220 176.870 -0.580 0.000 1.120 34 L CA 0.305 54.752 54.840 -0.655 0.000 0.879 34 L CB 1.204 42.949 42.059 -0.523 0.000 1.232 34 L HN 0.693 nan 8.230 nan 0.000 0.454 35 V N 1.315 120.836 119.914 -0.656 0.000 3.354 35 V HA 0.353 4.474 4.120 0.002 0.000 0.258 35 V C 0.623 176.328 176.094 -0.647 0.000 1.159 35 V CA 0.379 62.292 62.300 -0.644 0.000 1.125 35 V CB -0.573 30.811 31.823 -0.732 0.000 0.774 35 V HN 0.731 nan 8.190 nan 0.000 0.464 36 K N 1.631 121.652 120.400 -0.631 0.000 2.571 36 K HA 0.422 4.743 4.320 0.002 0.000 0.252 36 K C -1.180 175.283 176.600 -0.229 0.000 0.956 36 K CA -0.396 55.616 56.287 -0.458 0.000 0.822 36 K CB 1.772 33.849 32.500 -0.705 0.000 1.286 36 K HN 0.591 nan 8.250 nan 0.000 0.439 37 Q N 2.012 121.750 119.800 -0.103 0.000 2.333 37 Q HA 0.679 5.020 4.340 0.002 0.000 0.265 37 Q C -0.599 175.498 176.000 0.162 0.000 0.989 37 Q CA -0.821 55.015 55.803 0.054 0.000 0.842 37 Q CB 2.355 31.152 28.738 0.098 0.000 1.262 37 Q HN 0.498 nan 8.270 nan 0.000 0.451 38 T N 0.777 115.492 114.554 0.268 0.000 2.590 38 T HA 0.673 5.024 4.350 0.002 0.000 0.282 38 T C -1.136 173.764 174.700 0.333 0.000 0.989 38 T CA -0.014 62.261 62.100 0.292 0.000 1.091 38 T CB 1.545 70.623 68.868 0.349 0.000 1.460 38 T HN 0.759 nan 8.240 nan 0.000 0.499 39 V N 0.927 120.988 119.914 0.246 0.000 3.046 39 V HA 0.717 4.838 4.120 0.002 0.000 0.316 39 V C -0.068 176.180 176.094 0.258 0.000 1.104 39 V CA -1.235 61.177 62.300 0.186 0.000 1.006 39 V CB 1.550 33.357 31.823 -0.026 0.000 1.058 39 V HN 0.855 nan 8.190 nan 0.000 0.440 40 N N 0.800 119.639 118.700 0.232 0.000 2.447 40 N HA 0.142 4.883 4.740 0.002 0.000 0.263 40 N C 0.458 176.058 175.510 0.150 0.000 1.226 40 N CA 0.061 53.241 53.050 0.216 0.000 0.906 40 N CB 0.260 38.707 38.487 -0.067 0.000 1.060 40 N HN 0.735 nan 8.380 nan 0.000 0.468 41 F N 1.651 121.731 119.950 0.217 0.000 2.161 41 F HA -0.193 4.335 4.527 0.002 0.000 0.300 41 F C 1.843 177.755 175.800 0.186 0.000 1.089 41 F CA 1.337 59.492 58.000 0.259 0.000 1.282 41 F CB 0.195 39.333 39.000 0.230 0.000 1.010 41 F HN 0.518 nan 8.300 nan 0.000 0.485 42 D N -1.089 119.448 120.400 0.228 0.000 2.137 42 D HA -0.080 4.561 4.640 0.002 0.000 0.202 42 D C 0.395 176.699 176.300 0.006 0.000 0.970 42 D CA 1.114 55.172 54.000 0.096 0.000 0.837 42 D CB -0.217 40.583 40.800 -0.001 0.000 0.981 42 D HN 0.156 nan 8.370 nan 0.000 0.475 43 D N -0.598 119.765 120.400 -0.062 0.000 2.446 43 D HA 0.197 4.838 4.640 0.002 0.000 0.251 43 D C -2.109 174.087 176.300 -0.173 0.000 1.137 43 D CA -2.235 51.696 54.000 -0.116 0.000 0.890 43 D CB 1.841 42.580 40.800 -0.102 0.000 1.071 43 D HN -0.232 nan 8.370 nan 0.000 0.528 44 P HA 0.038 nan 4.420 nan 0.000 0.223 44 P C 1.125 178.253 177.300 -0.288 0.000 1.144 44 P CA 0.630 63.430 63.100 -0.500 0.000 0.783 44 P CB 0.374 31.576 31.700 -0.829 0.000 0.771 45 G N -1.887 106.790 108.800 -0.204 0.000 3.233 45 G HA2 0.062 4.023 3.960 0.002 0.000 0.227 45 G HA3 0.062 4.023 3.960 0.002 0.000 0.227 45 G C 0.006 174.835 174.900 -0.119 0.000 1.175 45 G CA 0.204 45.208 45.100 -0.160 0.000 0.781 45 G HN 0.170 nan 8.290 nan 0.000 0.542 46 T N 0.167 114.681 114.554 -0.068 0.000 2.848 46 T HA 0.404 4.755 4.350 0.002 0.000 0.285 46 T C -0.977 173.784 174.700 0.102 0.000 0.995 46 T CA -0.480 61.656 62.100 0.060 0.000 0.970 46 T CB 1.609 70.612 68.868 0.226 0.000 0.976 46 T HN 0.080 nan 8.240 nan 0.000 0.441 47 Y N 2.213 122.608 120.300 0.158 0.000 2.550 47 Y HA 0.130 4.681 4.550 0.002 0.000 0.343 47 Y C 1.085 177.163 175.900 0.297 0.000 1.245 47 Y CA 0.292 58.502 58.100 0.184 0.000 1.462 47 Y CB 0.313 38.845 38.460 0.120 0.000 1.340 47 Y HN 0.608 nan 8.280 nan 0.000 0.604 48 H N 3.845 123.133 119.070 0.362 0.000 2.800 48 H HA 0.480 5.037 4.556 0.002 0.000 0.322 48 H C -1.519 173.813 175.328 0.006 0.000 0.979 48 H CA -0.769 55.373 56.048 0.155 0.000 1.277 48 H CB 0.492 30.406 29.762 0.253 0.000 1.484 48 H HN 0.532 nan 8.280 nan 0.000 0.512 49 L N 5.605 126.802 121.223 -0.044 0.000 2.317 49 L HA 0.340 4.681 4.340 0.002 0.000 0.281 49 L C -1.159 175.448 176.870 -0.439 0.000 1.024 49 L CA -0.919 53.796 54.840 -0.208 0.000 0.810 49 L CB 1.407 43.388 42.059 -0.131 0.000 1.240 49 L HN 0.622 nan 8.230 nan 0.000 0.427 50 Y N 2.175 122.144 120.300 -0.551 0.000 2.328 50 Y HA 0.524 5.075 4.550 0.002 0.000 0.336 50 Y C -0.445 175.016 175.900 -0.731 0.000 0.960 50 Y CA -0.416 57.328 58.100 -0.593 0.000 1.134 50 Y CB 1.551 39.512 38.460 -0.833 0.000 1.166 50 Y HN 0.281 nan 8.280 nan 0.000 0.464 51 F N 1.132 120.965 119.950 -0.194 0.000 2.522 51 F HA 0.873 5.401 4.527 0.002 0.000 0.324 51 F C 0.696 176.355 175.800 -0.234 0.000 1.077 51 F CA -0.545 57.335 58.000 -0.201 0.000 0.944 51 F CB 2.266 41.233 39.000 -0.055 0.000 1.175 51 F HN 0.596 nan 8.300 nan 0.000 0.468 52 G N 0.844 109.585 108.800 -0.099 0.000 2.578 52 G HA2 0.234 4.195 3.960 0.002 0.000 0.302 52 G HA3 0.234 4.195 3.960 0.002 0.000 0.302 52 G C -1.408 173.387 174.900 -0.175 0.000 1.243 52 G CA -0.920 44.090 45.100 -0.150 0.000 0.843 52 G HN 0.631 nan 8.290 nan 0.000 0.486 53 N N -0.048 118.561 118.700 -0.150 0.000 2.328 53 N HA 0.082 4.824 4.740 0.002 0.000 0.277 53 N C 1.434 176.842 175.510 -0.169 0.000 1.286 53 N CA 0.508 53.496 53.050 -0.103 0.000 0.949 53 N CB 0.151 38.611 38.487 -0.046 0.000 1.136 53 N HN 0.630 nan 8.380 nan 0.000 0.550 54 E N -1.403 118.769 120.200 -0.046 0.000 2.171 54 E HA -0.144 4.207 4.350 0.002 0.000 0.197 54 E C 1.152 177.680 176.600 -0.119 0.000 0.997 54 E CA 1.944 58.321 56.400 -0.038 0.000 0.810 54 E CB -0.995 28.837 29.700 0.219 0.000 0.738 54 E HN 0.774 nan 8.360 nan 0.000 0.467 55 G N -0.133 108.625 108.800 -0.070 0.000 3.159 55 G HA2 0.301 4.262 3.960 0.002 0.000 0.232 55 G HA3 0.301 4.262 3.960 0.002 0.000 0.232 55 G C 0.965 175.853 174.900 -0.020 0.000 1.116 55 G CA 0.055 45.132 45.100 -0.038 0.000 0.767 55 G HN 0.543 nan 8.290 nan 0.000 0.547 56 G N 1.029 109.779 108.800 -0.082 0.000 2.356 56 G HA2 -0.290 3.672 3.960 0.002 0.000 0.296 56 G HA3 -0.290 3.672 3.960 0.002 0.000 0.296 56 G C 0.359 175.317 174.900 0.097 0.000 1.022 56 G CA 0.113 45.201 45.100 -0.019 0.000 0.961 56 G HN 0.356 nan 8.290 nan 0.000 0.510 57 K N 0.099 120.495 120.400 -0.007 0.000 2.295 57 K HA 0.278 4.599 4.320 0.002 0.000 0.270 57 K C -2.048 174.492 176.600 -0.101 0.000 1.011 57 K CA -2.098 54.168 56.287 -0.036 0.000 0.953 57 K CB 0.334 32.811 32.500 -0.038 0.000 0.956 57 K HN 0.087 nan 8.250 nan 0.000 0.477 58 P HA -0.037 nan 4.420 nan 0.000 0.264 58 P C 0.625 177.824 177.300 -0.169 0.000 1.183 58 P CA 0.862 63.756 63.100 -0.342 0.000 0.763 58 P CB 0.375 31.863 31.700 -0.353 0.000 0.807 59 G N 1.995 110.721 108.800 -0.123 0.000 2.175 59 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 59 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 59 G C 0.677 175.507 174.900 -0.118 0.000 0.982 59 G CA 0.546 45.647 45.100 0.002 0.000 0.641 59 G HN 0.707 nan 8.290 nan 0.000 0.527 60 T N -1.795 112.609 114.554 -0.250 0.000 3.043 60 T HA 0.573 4.924 4.350 0.002 0.000 0.272 60 T C 0.757 175.149 174.700 -0.513 0.000 0.990 60 T CA 0.233 62.060 62.100 -0.455 0.000 0.897 60 T CB 0.147 68.879 68.868 -0.227 0.000 1.111 60 T HN 0.450 nan 8.240 nan 0.000 0.529 61 I N 2.492 122.916 120.570 -0.245 0.000 2.301 61 I HA 0.477 4.648 4.170 0.002 0.000 0.292 61 I C -0.668 175.545 176.117 0.161 0.000 1.046 61 I CA -1.025 60.272 61.300 -0.006 0.000 1.282 61 I CB 1.011 39.112 38.000 0.168 0.000 1.409 61 I HN 0.164 nan 8.210 nan 0.000 0.484 62 I N 6.858 127.468 120.570 0.067 0.000 2.377 62 I HA 0.445 4.616 4.170 0.002 0.000 0.293 62 I C 0.212 176.092 176.117 -0.395 0.000 0.987 62 I CA 0.285 61.568 61.300 -0.027 0.000 1.185 62 I CB 1.671 39.718 38.000 0.079 0.000 1.341 62 I HN 0.631 nan 8.210 nan 0.000 0.455 63 T N 4.592 118.714 114.554 -0.720 0.000 2.907 63 T HA 0.754 5.105 4.350 0.002 0.000 0.292 63 T C -1.073 172.929 174.700 -1.165 0.000 1.043 63 T CA -0.411 61.195 62.100 -0.823 0.000 1.003 63 T CB 0.901 69.353 68.868 -0.692 0.000 1.084 63 T HN 0.240 nan 8.240 nan 0.000 0.483 64 F N 1.527 121.234 119.950 -0.404 0.000 2.578 64 F HA 0.625 5.153 4.527 0.002 0.000 0.311 64 F C -0.992 174.500 175.800 -0.514 0.000 1.094 64 F CA -1.465 56.277 58.000 -0.429 0.000 0.923 64 F CB 1.927 40.774 39.000 -0.255 0.000 1.230 64 F HN 0.496 nan 8.300 nan 0.000 0.450 65 F N 4.005 123.862 119.950 -0.154 0.000 2.303 65 F HA 0.402 4.931 4.527 0.002 0.000 0.368 65 F C -2.359 173.151 175.800 -0.484 0.000 1.105 65 F CA -3.247 54.536 58.000 -0.362 0.000 1.153 65 F CB 0.486 39.076 39.000 -0.683 0.000 1.362 65 F HN 0.042 nan 8.300 nan 0.000 0.511 66 P HA 0.139 nan 4.420 nan 0.000 0.288 66 P C -1.352 175.937 177.300 -0.017 0.000 1.363 66 P CA -0.335 62.676 63.100 -0.148 0.000 0.837 66 P CB 0.078 31.710 31.700 -0.114 0.000 0.981 67 W N 3.154 124.447 121.300 -0.012 0.000 2.393 67 W HA 0.748 5.409 4.660 0.002 0.000 0.315 67 W C -0.603 175.873 176.519 -0.072 0.000 1.009 67 W CA -2.161 55.162 57.345 -0.037 0.000 1.313 67 W CB -0.207 29.239 29.460 -0.023 0.000 1.269 67 W HN 0.371 nan 8.180 nan 0.000 0.420 68 A N 2.815 125.716 122.820 0.135 0.000 2.531 68 A HA 0.541 4.863 4.320 0.002 0.000 0.236 68 A C 1.464 179.116 177.584 0.113 0.000 1.062 68 A CA 1.128 53.218 52.037 0.087 0.000 0.760 68 A CB -0.254 18.774 19.000 0.048 0.000 0.995 68 A HN 2.141 nan 8.150 nan 0.000 0.501 69 G N 0.361 109.222 108.800 0.101 0.000 2.255 69 G HA2 0.275 4.236 3.960 0.002 0.000 0.196 69 G HA3 0.275 4.236 3.960 0.002 0.000 0.196 69 G C 0.827 175.778 174.900 0.084 0.000 0.998 69 G CA 0.720 45.869 45.100 0.082 0.000 0.656 69 G HN 2.639 nan 8.290 nan 0.000 0.490 70 A N 0.414 123.298 122.820 0.107 0.000 2.018 70 A HA -0.071 4.250 4.320 0.002 0.000 0.263 70 A C 0.891 178.540 177.584 0.108 0.000 1.361 70 A CA 1.544 53.642 52.037 0.102 0.000 0.737 70 A CB -1.250 17.791 19.000 0.068 0.000 1.189 70 A HN 1.444 nan 8.150 nan 0.000 0.304 71 R N 1.286 121.877 120.500 0.153 0.000 3.247 71 R HA 0.174 4.515 4.340 0.002 0.000 0.212 71 R C 0.181 176.559 176.300 0.129 0.000 1.604 71 R CA -0.233 55.932 56.100 0.109 0.000 1.279 71 R CB -0.053 30.289 30.300 0.071 0.000 1.277 71 R HN 0.695 nan 8.270 nan 0.000 0.669 72 Q N 1.452 121.307 119.800 0.091 0.000 2.289 72 Q HA 0.173 4.514 4.340 0.002 0.000 0.273 72 Q C 0.253 176.296 176.000 0.072 0.000 1.029 72 Q CA 0.412 56.263 55.803 0.080 0.000 0.896 72 Q CB 1.058 29.832 28.738 0.060 0.000 1.182 72 Q HN 0.648 nan 8.270 nan 0.000 0.385 73 G N 1.611 110.455 108.800 0.073 0.000 2.537 73 G HA2 0.571 4.532 3.960 0.002 0.000 0.297 73 G HA3 0.571 4.532 3.960 0.002 0.000 0.297 73 G C -1.191 173.731 174.900 0.036 0.000 1.310 73 G CA -0.558 44.577 45.100 0.059 0.000 1.027 73 G HN 0.538 nan 8.290 nan 0.000 0.505 74 V N 0.402 120.333 119.914 0.029 0.000 2.531 74 V HA 0.298 4.419 4.120 0.002 0.000 0.301 74 V C -0.030 176.072 176.094 0.014 0.000 1.034 74 V CA -0.554 61.758 62.300 0.021 0.000 0.865 74 V CB 1.630 33.469 31.823 0.028 0.000 0.995 74 V HN 0.579 nan 8.190 nan 0.000 0.424 75 I N 4.445 125.015 120.570 -0.000 0.000 2.598 75 I HA 0.560 4.732 4.170 0.002 0.000 0.284 75 I C 0.997 177.138 176.117 0.040 0.000 1.140 75 I CA 1.016 62.316 61.300 0.001 0.000 1.420 75 I CB 0.567 38.537 38.000 -0.050 0.000 1.387 75 I HN 0.838 nan 8.210 nan 0.000 0.553 76 G N 4.685 113.508 108.800 0.038 0.000 2.489 76 G HA2 0.187 4.148 3.960 0.002 0.000 0.305 76 G HA3 0.187 4.148 3.960 0.002 0.000 0.305 76 G C -1.576 173.348 174.900 0.040 0.000 1.311 76 G CA -0.758 44.368 45.100 0.044 0.000 0.813 76 G HN 0.407 nan 8.290 nan 0.000 0.480 77 D N -0.210 120.212 120.400 0.037 0.000 2.478 77 D HA 0.396 5.037 4.640 0.002 0.000 0.234 77 D C 1.398 177.714 176.300 0.027 0.000 1.154 77 D CA 1.966 55.987 54.000 0.036 0.000 0.874 77 D CB 0.828 41.647 40.800 0.032 0.000 1.198 77 D HN 1.674 nan 8.370 nan 0.000 0.455 78 G N 1.209 110.025 108.800 0.027 0.000 2.132 78 G HA2 -0.252 3.709 3.960 0.002 0.000 0.234 78 G HA3 -0.252 3.709 3.960 0.002 0.000 0.234 78 G C 0.080 174.987 174.900 0.012 0.000 0.989 78 G CA 0.058 45.166 45.100 0.013 0.000 0.676 78 G HN 0.526 nan 8.290 nan 0.000 0.522 79 Q N -1.208 118.609 119.800 0.028 0.000 2.456 79 Q HA 0.576 4.917 4.340 0.002 0.000 0.284 79 Q C -0.109 175.914 176.000 0.038 0.000 1.061 79 Q CA -1.122 54.694 55.803 0.022 0.000 0.799 79 Q CB 2.766 31.509 28.738 0.009 0.000 1.445 79 Q HN 0.190 nan 8.270 nan 0.000 0.411 80 V N 1.849 121.770 119.914 0.011 0.000 2.493 80 V HA -0.005 4.116 4.120 0.002 0.000 0.292 80 V C 1.093 177.183 176.094 -0.006 0.000 1.016 80 V CA 1.364 63.653 62.300 -0.018 0.000 1.097 80 V CB 0.463 32.218 31.823 -0.114 0.000 0.947 80 V HN 1.074 nan 8.190 nan 0.000 0.479 81 G N 4.345 113.165 108.800 0.032 0.000 2.441 81 G HA2 0.180 4.142 3.960 0.002 0.000 0.212 81 G HA3 0.180 4.142 3.960 0.002 0.000 0.212 81 G C 0.326 175.289 174.900 0.104 0.000 1.164 81 G CA 0.387 45.539 45.100 0.087 0.000 0.811 81 G HN 0.547 nan 8.290 nan 0.000 0.535 82 V N 0.493 120.423 119.914 0.026 0.000 2.760 82 V HA 0.478 4.599 4.120 0.002 0.000 0.309 82 V C -0.732 175.294 176.094 -0.113 0.000 1.077 82 V CA -0.737 61.559 62.300 -0.006 0.000 0.910 82 V CB 2.001 33.802 31.823 -0.036 0.000 1.008 82 V HN 0.044 nan 8.190 nan 0.000 0.424 83 T N 2.692 117.165 114.554 -0.136 0.000 2.767 83 T HA 0.416 4.767 4.350 0.002 0.000 0.284 83 T C -0.099 174.432 174.700 -0.281 0.000 0.973 83 T CA -0.180 61.751 62.100 -0.281 0.000 0.996 83 T CB 1.426 70.135 68.868 -0.264 0.000 0.927 83 T HN 0.628 nan 8.240 nan 0.000 0.456 84 S N 2.499 118.009 115.700 -0.316 0.000 2.437 84 S HA 0.594 5.065 4.470 0.002 0.000 0.305 84 S C -1.395 173.076 174.600 -0.214 0.000 1.109 84 S CA -0.622 57.490 58.200 -0.146 0.000 1.099 84 S CB 0.158 63.336 63.200 -0.036 0.000 1.004 84 S HN 0.525 nan 8.310 nan 0.000 0.475 85 Y N 2.520 122.894 120.300 0.123 0.000 2.352 85 Y HA 0.520 5.071 4.550 0.002 0.000 0.339 85 Y C 0.216 176.114 175.900 -0.003 0.000 0.992 85 Y CA -0.696 57.442 58.100 0.062 0.000 1.100 85 Y CB 1.528 39.981 38.460 -0.012 0.000 1.192 85 Y HN 0.386 nan 8.280 nan 0.000 0.458 86 V N 5.989 125.978 119.914 0.124 0.000 2.481 86 V HA 0.760 4.881 4.120 0.002 0.000 0.286 86 V C -0.643 175.464 176.094 0.022 0.000 1.042 86 V CA -0.464 61.867 62.300 0.051 0.000 0.928 86 V CB 1.141 32.989 31.823 0.042 0.000 0.986 86 V HN 0.644 nan 8.190 nan 0.000 0.462 87 V N 4.465 124.385 119.914 0.010 0.000 3.046 87 V HA 0.792 4.913 4.120 0.002 0.000 0.316 87 V C -2.805 173.327 176.094 0.063 0.000 1.104 87 V CA -2.813 59.516 62.300 0.048 0.000 1.006 87 V CB 1.692 33.562 31.823 0.079 0.000 1.058 87 V HN 0.719 nan 8.190 nan 0.000 0.440 88 P HA 0.166 nan 4.420 nan 0.000 0.270 88 P C -0.759 176.571 177.300 0.051 0.000 1.223 88 P CA -0.174 62.957 63.100 0.052 0.000 0.785 88 P CB 0.273 31.998 31.700 0.042 0.000 0.923 89 K N 1.662 122.080 120.400 0.030 0.000 2.484 89 K HA 0.177 4.498 4.320 0.002 0.000 0.280 89 K C 1.532 178.151 176.600 0.032 0.000 1.013 89 K CA 1.345 57.647 56.287 0.026 0.000 1.029 89 K CB -0.830 31.679 32.500 0.015 0.000 0.902 89 K HN 0.857 nan 8.250 nan 0.000 0.481 90 G N 1.644 110.467 108.800 0.040 0.000 2.175 90 G HA2 -0.329 3.632 3.960 0.002 0.000 0.244 90 G HA3 -0.329 3.632 3.960 0.002 0.000 0.244 90 G C 0.786 175.728 174.900 0.070 0.000 0.982 90 G CA 0.429 45.554 45.100 0.043 0.000 0.641 90 G HN 0.655 nan 8.290 nan 0.000 0.527 91 A N -0.183 122.702 122.820 0.109 0.000 2.251 91 A HA 0.591 4.912 4.320 0.002 0.000 0.209 91 A C 1.967 179.731 177.584 0.300 0.000 1.187 91 A CA 1.587 53.735 52.037 0.185 0.000 0.823 91 A CB -0.286 18.856 19.000 0.237 0.000 0.846 91 A HN 0.908 nan 8.150 nan 0.000 0.486 92 M N 0.041 119.765 119.600 0.207 0.000 2.082 92 M HA -0.222 4.259 4.480 0.002 0.000 0.258 92 M C 2.148 178.534 176.300 0.145 0.000 1.069 92 M CA 2.083 57.496 55.300 0.187 0.000 1.102 92 M CB -0.185 32.468 32.600 0.089 0.000 1.336 92 M HN 0.417 nan 8.290 nan 0.000 0.404 93 A N -0.388 122.488 122.820 0.093 0.000 1.972 93 A HA -0.181 4.140 4.320 0.002 0.000 0.219 93 A C 1.940 179.519 177.584 -0.008 0.000 1.169 93 A CA 1.514 53.571 52.037 0.033 0.000 0.635 93 A CB -1.223 17.796 19.000 0.032 0.000 0.810 93 A HN 0.736 nan 8.150 nan 0.000 0.446 94 F N -0.804 119.067 119.950 -0.131 0.000 2.102 94 F HA -0.187 4.341 4.527 0.002 0.000 0.298 94 F C 1.913 177.461 175.800 -0.420 0.000 1.105 94 F CA 1.858 59.671 58.000 -0.312 0.000 1.239 94 F CB -0.426 38.309 39.000 -0.441 0.000 0.991 94 F HN 0.381 nan 8.300 nan 0.000 0.474 95 W N 0.980 122.252 121.300 -0.046 0.000 2.418 95 W HA -0.053 4.608 4.660 0.002 0.000 0.292 95 W C 2.436 178.730 176.519 -0.374 0.000 1.213 95 W CA 1.315 58.536 57.345 -0.207 0.000 1.283 95 W CB -0.530 28.882 29.460 -0.080 0.000 1.119 95 W HN 0.035 nan 8.180 nan 0.000 0.542 96 E N 0.388 120.473 120.200 -0.192 0.000 2.051 96 E HA -0.203 4.149 4.350 0.002 0.000 0.192 96 E C 2.144 178.628 176.600 -0.194 0.000 0.991 96 E CA 1.107 57.248 56.400 -0.432 0.000 0.799 96 E CB -0.175 29.303 29.700 -0.370 0.000 0.748 96 E HN 0.044 nan 8.360 nan 0.000 0.449 97 K N 0.642 120.926 120.400 -0.193 0.000 2.097 97 K HA -0.127 4.194 4.320 0.002 0.000 0.205 97 K C 2.085 178.527 176.600 -0.265 0.000 1.050 97 K CA 0.836 57.013 56.287 -0.184 0.000 0.938 97 K CB -0.272 32.106 32.500 -0.204 0.000 0.718 97 K HN 0.062 nan 8.250 nan 0.000 0.442 98 R N 1.023 121.266 120.500 -0.428 0.000 2.066 98 R HA -0.017 4.324 4.340 0.002 0.000 0.232 98 R C 2.420 178.672 176.300 -0.080 0.000 1.131 98 R CA 0.888 56.755 56.100 -0.389 0.000 0.955 98 R CB -0.247 29.630 30.300 -0.704 0.000 0.851 98 R HN 0.055 nan 8.270 nan 0.000 0.432 99 L N 0.632 121.813 121.223 -0.069 0.000 2.042 99 L HA -0.200 4.141 4.340 0.002 0.000 0.210 99 L C 2.358 179.295 176.870 0.111 0.000 1.076 99 L CA 1.715 56.577 54.840 0.036 0.000 0.749 99 L CB -0.488 41.534 42.059 -0.062 0.000 0.893 99 L HN 0.333 nan 8.230 nan 0.000 0.432 100 E N 0.118 120.373 120.200 0.092 0.000 2.058 100 E HA -0.290 4.061 4.350 0.002 0.000 0.194 100 E C 2.175 178.752 176.600 -0.039 0.000 0.997 100 E CA 1.352 57.789 56.400 0.061 0.000 0.801 100 E CB -0.112 29.622 29.700 0.057 0.000 0.746 100 E HN 0.336 nan 8.360 nan 0.000 0.450 101 K N 0.353 120.663 120.400 -0.149 0.000 2.103 101 K HA -0.151 4.170 4.320 0.002 0.000 0.207 101 K C 1.152 177.518 176.600 -0.390 0.000 1.048 101 K CA 1.184 57.274 56.287 -0.327 0.000 0.930 101 K CB -0.054 32.137 32.500 -0.516 0.000 0.716 101 K HN 0.054 nan 8.250 nan 0.000 0.444 102 F N 0.785 120.700 119.950 -0.058 0.000 2.692 102 F HA 0.186 4.714 4.527 0.002 0.000 0.303 102 F C 0.303 176.107 175.800 0.008 0.000 1.114 102 F CA 0.092 58.075 58.000 -0.028 0.000 1.361 102 F CB -0.406 38.572 39.000 -0.036 0.000 1.063 102 F HN 0.154 nan 8.300 nan 0.000 0.550 103 N N -0.345 118.425 118.700 0.118 0.000 2.741 103 N HA -0.171 4.570 4.740 0.002 0.000 0.250 103 N C -1.082 174.502 175.510 0.122 0.000 1.115 103 N CA 0.117 53.222 53.050 0.092 0.000 0.724 103 N CB -0.770 37.759 38.487 0.071 0.000 1.090 103 N HN -0.060 nan 8.380 nan 0.000 0.558 104 V N 1.193 121.207 119.914 0.165 0.000 2.348 104 V HA 0.368 4.489 4.120 0.002 0.000 0.270 104 V C -1.817 174.389 176.094 0.187 0.000 1.037 104 V CA -1.207 61.206 62.300 0.188 0.000 0.872 104 V CB 1.163 33.130 31.823 0.241 0.000 1.002 104 V HN 0.011 nan 8.190 nan 0.000 0.464 105 P HA 0.310 nan 4.420 nan 0.000 0.271 105 P C -1.211 176.216 177.300 0.212 0.000 1.218 105 P CA 0.034 63.190 63.100 0.093 0.000 0.780 105 P CB 0.301 32.032 31.700 0.051 0.000 0.901 106 Y N -1.321 119.047 120.300 0.114 0.000 2.581 106 Y HA 0.823 5.374 4.550 0.002 0.000 0.345 106 Y C -0.516 175.460 175.900 0.127 0.000 1.036 106 Y CA -1.120 57.076 58.100 0.161 0.000 1.042 106 Y CB 1.126 39.672 38.460 0.143 0.000 1.289 106 Y HN 0.458 nan 8.280 nan 0.000 0.471 107 T N -0.661 114.097 114.554 0.340 0.000 2.916 107 T HA 0.639 4.990 4.350 0.002 0.000 0.292 107 T C -1.281 173.621 174.700 0.338 0.000 1.055 107 T CA -1.238 60.995 62.100 0.222 0.000 1.009 107 T CB 2.024 70.971 68.868 0.131 0.000 1.118 107 T HN 0.711 nan 8.240 nan 0.000 0.497 108 K N 1.454 122.006 120.400 0.253 0.000 2.323 108 K HA 0.670 4.991 4.320 0.002 0.000 0.259 108 K C -0.737 175.972 176.600 0.182 0.000 0.947 108 K CA -0.808 55.624 56.287 0.242 0.000 0.819 108 K CB 1.526 34.159 32.500 0.221 0.000 1.109 108 K HN 0.740 nan 8.250 nan 0.000 0.429 109 I N -1.498 119.194 120.570 0.204 0.000 2.934 109 I HA 0.513 4.684 4.170 0.002 0.000 0.306 109 I C -0.950 175.304 176.117 0.227 0.000 1.110 109 I CA -0.738 60.666 61.300 0.173 0.000 1.019 109 I CB 2.223 40.300 38.000 0.128 0.000 1.227 109 I HN 0.567 nan 8.210 nan 0.000 0.434 110 E N 3.253 123.561 120.200 0.181 0.000 2.222 110 E HA 0.726 5.077 4.350 0.002 0.000 0.267 110 E C -1.265 175.439 176.600 0.174 0.000 0.884 110 E CA -0.929 55.593 56.400 0.204 0.000 0.764 110 E CB 1.496 31.272 29.700 0.126 0.000 1.169 110 E HN 0.807 nan 8.360 nan 0.000 0.413 111 R N 2.794 123.443 120.500 0.249 0.000 2.680 111 R HA 0.377 4.718 4.340 0.002 0.000 0.269 111 R C -0.940 175.526 176.300 0.277 0.000 1.026 111 R CA -0.779 55.403 56.100 0.136 0.000 0.889 111 R CB 0.385 30.718 30.300 0.055 0.000 1.241 111 R HN 0.561 nan 8.270 nan 0.000 0.463 112 F N 1.333 121.343 119.950 0.100 0.000 3.079 112 F HA -0.216 4.312 4.527 0.002 0.000 0.274 112 F C 1.426 177.271 175.800 0.075 0.000 0.940 112 F CA 1.778 59.825 58.000 0.079 0.000 0.932 112 F CB -1.495 37.545 39.000 0.066 0.000 0.891 112 F HN 1.208 nan 8.300 nan 0.000 0.722 113 G N -0.663 108.237 108.800 0.168 0.000 2.162 113 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 113 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 113 G C 0.085 175.046 174.900 0.102 0.000 0.976 113 G CA 0.402 45.571 45.100 0.116 0.000 0.655 113 G HN 0.547 nan 8.290 nan 0.000 0.533 114 E N -0.097 120.188 120.200 0.141 0.000 2.207 114 E HA 0.518 4.869 4.350 0.002 0.000 0.270 114 E C -0.095 176.513 176.600 0.015 0.000 0.927 114 E CA -0.636 55.777 56.400 0.021 0.000 0.799 114 E CB 1.223 30.877 29.700 -0.078 0.000 1.172 114 E HN 0.399 nan 8.360 nan 0.000 0.404 115 Q N 1.683 121.422 119.800 -0.101 0.000 2.257 115 Q HA 0.345 4.687 4.340 0.002 0.000 0.255 115 Q C -1.308 174.579 176.000 -0.188 0.000 0.920 115 Q CA -0.363 55.426 55.803 -0.023 0.000 0.927 115 Q CB 1.101 29.851 28.738 0.019 0.000 1.229 115 Q HN 0.432 nan 8.270 nan 0.000 0.433 116 Y N 0.165 120.514 120.300 0.082 0.000 2.446 116 Y HA 0.393 4.944 4.550 0.002 0.000 0.345 116 Y C -0.271 175.705 175.900 0.127 0.000 0.984 116 Y CA -0.989 57.165 58.100 0.091 0.000 1.058 116 Y CB 1.582 40.084 38.460 0.070 0.000 1.220 116 Y HN 0.278 nan 8.280 nan 0.000 0.455 117 V N 4.046 124.135 119.914 0.292 0.000 2.383 117 V HA 0.287 4.409 4.120 0.002 0.000 0.275 117 V C -0.334 176.023 176.094 0.439 0.000 1.036 117 V CA -0.800 61.683 62.300 0.304 0.000 0.889 117 V CB 0.926 32.830 31.823 0.134 0.000 0.985 117 V HN 0.634 nan 8.190 nan 0.000 0.459 118 E N 5.457 125.907 120.200 0.417 0.000 2.175 118 E HA 0.671 5.022 4.350 0.002 0.000 0.278 118 E C -0.854 176.040 176.600 0.490 0.000 0.969 118 E CA -0.230 56.363 56.400 0.321 0.000 0.796 118 E CB 2.364 32.164 29.700 0.165 0.000 1.104 118 E HN 0.565 nan 8.360 nan 0.000 0.395 119 F N -1.144 118.915 119.950 0.181 0.000 2.713 119 F HA 0.505 5.033 4.527 0.002 0.000 0.311 119 F C -1.039 174.862 175.800 0.168 0.000 1.141 119 F CA -1.323 56.790 58.000 0.188 0.000 0.939 119 F CB 0.983 40.123 39.000 0.233 0.000 1.325 119 F HN -0.020 nan 8.300 nan 0.000 0.453 120 D N 1.218 121.748 120.400 0.218 0.000 2.217 120 D HA 0.285 4.926 4.640 0.002 0.000 0.248 120 D C -0.705 175.548 176.300 -0.079 0.000 1.008 120 D CA 0.046 54.078 54.000 0.054 0.000 0.914 120 D CB 1.537 42.383 40.800 0.077 0.000 1.182 120 D HN 0.687 nan 8.370 nan 0.000 0.451 121 D N -0.006 120.211 120.400 -0.305 0.000 2.433 121 D HA 0.153 4.794 4.640 0.002 0.000 0.255 121 D C -1.990 173.900 176.300 -0.683 0.000 1.226 121 D CA -1.321 52.139 54.000 -0.899 0.000 1.015 121 D CB 0.130 40.524 40.800 -0.677 0.000 1.091 121 D HN -0.026 nan 8.370 nan 0.000 0.527 122 P HA -0.033 nan 4.420 nan 0.000 0.225 122 P C 0.161 177.163 177.300 -0.498 0.000 1.148 122 P CA 1.235 63.949 63.100 -0.643 0.000 0.779 122 P CB -0.071 31.168 31.700 -0.768 0.000 0.780 123 H N -2.921 116.047 119.070 -0.170 0.000 2.594 123 H HA 0.418 4.975 4.556 0.002 0.000 0.279 123 H C 1.279 176.560 175.328 -0.078 0.000 1.042 123 H CA 0.246 56.238 56.048 -0.093 0.000 1.177 123 H CB 0.275 29.988 29.762 -0.082 0.000 1.524 123 H HN 0.068 nan 8.280 nan 0.000 0.537 124 G N 0.845 109.623 108.800 -0.037 0.000 2.176 124 G HA2 -0.248 3.713 3.960 0.002 0.000 0.232 124 G HA3 -0.248 3.713 3.960 0.002 0.000 0.232 124 G C 0.120 174.939 174.900 -0.134 0.000 0.986 124 G CA -0.360 44.706 45.100 -0.057 0.000 0.643 124 G HN 0.201 nan 8.290 nan 0.000 0.522 125 L N 2.084 123.253 121.223 -0.089 0.000 2.456 125 L HA 0.343 4.684 4.340 0.002 0.000 0.272 125 L C 0.685 177.501 176.870 -0.089 0.000 1.189 125 L CA -0.716 54.061 54.840 -0.105 0.000 0.846 125 L CB 0.344 42.432 42.059 0.048 0.000 1.111 125 L HN 0.135 nan 8.230 nan 0.000 0.475 126 H N 4.042 123.093 119.070 -0.031 0.000 2.620 126 H HA 0.454 5.011 4.556 0.002 0.000 0.313 126 H C -0.372 174.881 175.328 -0.126 0.000 1.075 126 H CA -0.431 55.571 56.048 -0.077 0.000 1.397 126 H CB 1.149 30.882 29.762 -0.048 0.000 1.446 126 H HN 0.224 nan 8.280 nan 0.000 0.493 127 L N 2.478 123.605 121.223 -0.161 0.000 2.301 127 L HA 0.418 4.759 4.340 0.002 0.000 0.264 127 L C 0.198 176.826 176.870 -0.403 0.000 1.016 127 L CA -0.678 53.975 54.840 -0.310 0.000 0.821 127 L CB 1.950 43.665 42.059 -0.573 0.000 1.346 127 L HN 0.748 nan 8.230 nan 0.000 0.429 128 E N 0.473 120.587 120.200 -0.143 0.000 2.413 128 E HA 0.687 5.038 4.350 0.002 0.000 0.277 128 E C -1.549 175.218 176.600 0.279 0.000 0.958 128 E CA -0.755 55.699 56.400 0.091 0.000 0.779 128 E CB 2.318 32.102 29.700 0.140 0.000 1.278 128 E HN 0.367 nan 8.360 nan 0.000 0.456 129 I N 1.852 122.635 120.570 0.356 0.000 2.509 129 I HA 0.504 4.675 4.170 0.002 0.000 0.293 129 I C -1.009 175.172 176.117 0.107 0.000 1.020 129 I CA -1.250 60.174 61.300 0.206 0.000 1.088 129 I CB 2.080 40.127 38.000 0.077 0.000 1.267 129 I HN 0.424 nan 8.210 nan 0.000 0.430 130 V N 5.975 125.888 119.914 -0.001 0.000 2.925 130 V HA 0.449 4.570 4.120 0.002 0.000 0.311 130 V C -0.947 175.089 176.094 -0.098 0.000 1.104 130 V CA -0.357 61.826 62.300 -0.195 0.000 0.954 130 V CB 2.582 34.153 31.823 -0.421 0.000 1.022 130 V HN 0.755 nan 8.190 nan 0.000 0.427 131 E N 4.986 125.123 120.200 -0.105 0.000 2.197 131 E HA 0.680 5.031 4.350 0.002 0.000 0.281 131 E C -0.927 175.649 176.600 -0.041 0.000 0.995 131 E CA -0.475 55.904 56.400 -0.035 0.000 0.808 131 E CB 1.383 31.077 29.700 -0.009 0.000 1.093 131 E HN 0.511 nan 8.360 nan 0.000 0.394 132 R N 2.140 122.633 120.500 -0.012 0.000 2.604 132 R HA 0.086 4.427 4.340 0.002 0.000 0.270 132 R C 0.124 176.428 176.300 0.007 0.000 1.052 132 R CA -0.705 55.391 56.100 -0.007 0.000 0.902 132 R CB 1.384 31.680 30.300 -0.006 0.000 1.233 132 R HN 0.459 nan 8.270 nan 0.000 0.455 133 E N 1.665 121.870 120.200 0.007 0.000 2.106 133 E HA -0.123 4.228 4.350 0.002 0.000 0.192 133 E C -0.050 176.557 176.600 0.012 0.000 0.984 133 E CA 1.203 57.609 56.400 0.010 0.000 0.806 133 E CB 0.222 29.928 29.700 0.009 0.000 0.750 133 E HN 0.494 nan 8.360 nan 0.000 0.458 134 E N -0.381 119.826 120.200 0.011 0.000 2.442 134 E HA 0.268 4.619 4.350 0.002 0.000 0.262 134 E C -0.367 176.242 176.600 0.015 0.000 1.004 134 E CA 0.613 57.021 56.400 0.013 0.000 0.928 134 E CB 0.162 29.870 29.700 0.013 0.000 0.937 134 E HN 0.355 nan 8.360 nan 0.000 0.446 135 G N 3.104 111.913 108.800 0.015 0.000 3.067 135 G HA2 -0.174 3.787 3.960 0.002 0.000 0.686 135 G HA3 -0.174 3.787 3.960 0.002 0.000 0.686 135 G C -0.856 174.053 174.900 0.014 0.000 1.119 135 G CA -0.545 44.563 45.100 0.014 0.000 0.790 135 G HN 0.588 nan 8.290 nan 0.000 0.605 136 E N 0.793 121.001 120.200 0.012 0.000 2.384 136 E HA 0.443 4.794 4.350 0.002 0.000 0.266 136 E C 1.187 177.798 176.600 0.019 0.000 1.012 136 E CA 0.230 56.639 56.400 0.015 0.000 0.901 136 E CB 0.962 30.670 29.700 0.014 0.000 0.967 136 E HN 1.227 nan 8.360 nan 0.000 0.435 137 A N 3.495 126.329 122.820 0.022 0.000 2.561 137 A HA -0.092 4.229 4.320 0.002 0.000 0.234 137 A C 0.333 177.940 177.584 0.040 0.000 1.055 137 A CA -0.073 51.982 52.037 0.029 0.000 0.756 137 A CB 0.021 19.035 19.000 0.024 0.000 0.986 137 A HN 0.595 nan 8.150 nan 0.000 0.505 138 N N 0.995 119.727 118.700 0.055 0.000 2.414 138 N HA 0.204 4.945 4.740 0.002 0.000 0.256 138 N C 0.840 176.416 175.510 0.109 0.000 1.029 138 N CA 0.334 53.433 53.050 0.082 0.000 0.948 138 N CB 0.845 39.386 38.487 0.090 0.000 1.102 138 N HN 0.597 nan 8.380 nan 0.000 0.496 139 T N 0.186 114.816 114.554 0.126 0.000 3.144 139 T HA 0.040 4.391 4.350 0.002 0.000 0.249 139 T C 0.522 175.335 174.700 0.187 0.000 1.089 139 T CA -0.568 61.604 62.100 0.119 0.000 0.989 139 T CB -0.423 68.499 68.868 0.090 0.000 0.992 139 T HN 0.496 nan 8.240 nan 0.000 0.540 140 W N 3.494 124.810 121.300 0.026 0.000 2.605 140 W HA 0.262 4.923 4.660 0.002 0.000 0.327 140 W C -1.173 175.394 176.519 0.079 0.000 1.332 140 W CA -0.332 57.040 57.345 0.046 0.000 1.403 140 W CB 0.295 29.773 29.460 0.029 0.000 1.452 140 W HN 0.054 nan 8.180 nan 0.000 0.503 141 T N 7.283 121.673 114.554 -0.274 0.000 2.771 141 T HA 0.329 4.680 4.350 0.002 0.000 0.291 141 T C -1.204 173.330 174.700 -0.277 0.000 0.954 141 T CA 0.141 62.113 62.100 -0.213 0.000 1.045 141 T CB 0.716 69.473 68.868 -0.185 0.000 0.917 141 T HN 0.270 nan 8.240 nan 0.000 0.484 142 F N 2.559 122.367 119.950 -0.237 0.000 2.689 142 F HA 0.510 5.038 4.527 0.002 0.000 0.332 142 F C 0.670 176.445 175.800 -0.042 0.000 1.209 142 F CA 0.249 58.156 58.000 -0.155 0.000 1.028 142 F CB 0.704 39.697 39.000 -0.011 0.000 1.291 142 F HN 0.847 nan 8.300 nan 0.000 0.500 143 G N 4.959 113.522 108.800 -0.396 0.000 2.583 143 G HA2 -0.338 3.623 3.960 0.002 0.000 0.292 143 G HA3 -0.338 3.623 3.960 0.002 0.000 0.292 143 G C 0.759 175.607 174.900 -0.087 0.000 1.203 143 G CA 0.598 45.561 45.100 -0.228 0.000 0.987 143 G HN 0.682 nan 8.290 nan 0.000 0.554 144 E N -0.131 120.070 120.200 0.001 0.000 2.502 144 E HA 0.245 4.596 4.350 0.002 0.000 0.194 144 E C 0.630 177.270 176.600 0.067 0.000 1.062 144 E CA 0.144 56.572 56.400 0.047 0.000 0.867 144 E CB 0.277 30.034 29.700 0.094 0.000 0.888 144 E HN 0.297 nan 8.360 nan 0.000 0.510 145 V N 2.616 122.571 119.914 0.069 0.000 2.427 145 V HA 0.077 4.199 4.120 0.002 0.000 0.268 145 V C 0.490 176.535 176.094 -0.081 0.000 1.046 145 V CA -0.060 62.230 62.300 -0.017 0.000 0.970 145 V CB 0.585 32.509 31.823 0.168 0.000 1.001 145 V HN 0.160 nan 8.190 nan 0.000 0.476 146 T N 3.063 117.489 114.554 -0.212 0.000 2.930 146 T HA 0.501 4.852 4.350 0.002 0.000 0.290 146 T C -2.206 172.420 174.700 -0.122 0.000 1.052 146 T CA -2.230 59.781 62.100 -0.149 0.000 1.017 146 T CB 2.182 70.949 68.868 -0.169 0.000 1.137 146 T HN 0.281 nan 8.240 nan 0.000 0.511 147 P HA -0.068 nan 4.420 nan 0.000 0.221 147 P C 1.066 178.340 177.300 -0.043 0.000 1.145 147 P CA 0.965 64.050 63.100 -0.025 0.000 0.795 147 P CB -0.063 31.631 31.700 -0.011 0.000 0.775 148 D N -0.735 119.611 120.400 -0.089 0.000 2.312 148 D HA -0.088 4.553 4.640 0.002 0.000 0.211 148 D C 1.380 177.616 176.300 -0.107 0.000 0.964 148 D CA 1.074 55.022 54.000 -0.087 0.000 0.877 148 D CB -0.660 40.082 40.800 -0.096 0.000 0.924 148 D HN 0.243 nan 8.370 nan 0.000 0.515 149 V N -4.069 115.735 119.914 -0.183 0.000 3.485 149 V HA 0.576 4.697 4.120 0.002 0.000 0.280 149 V C 1.014 177.185 176.094 0.130 0.000 1.495 149 V CA -0.151 62.040 62.300 -0.181 0.000 1.018 149 V CB -0.338 30.955 31.823 -0.882 0.000 0.818 149 V HN 0.229 nan 8.190 nan 0.000 0.436 150 A N 1.194 124.069 122.820 0.092 0.000 2.483 150 A HA 0.547 4.868 4.320 0.002 0.000 0.238 150 A C 0.219 177.939 177.584 0.226 0.000 1.070 150 A CA -0.221 51.965 52.037 0.249 0.000 0.770 150 A CB -0.265 18.828 19.000 0.155 0.000 1.008 150 A HN 0.509 nan 8.150 nan 0.000 0.497 151 I N 2.053 122.732 120.570 0.183 0.000 2.662 151 I HA -0.060 4.111 4.170 0.002 0.000 0.285 151 I C 1.238 177.372 176.117 0.029 0.000 1.161 151 I CA 0.437 61.737 61.300 -0.000 0.000 1.415 151 I CB 0.530 38.427 38.000 -0.170 0.000 1.385 151 I HN 0.770 nan 8.210 nan 0.000 0.552 152 K N 4.722 125.138 120.400 0.027 0.000 2.365 152 K HA 0.233 4.554 4.320 0.002 0.000 0.197 152 K C 0.868 177.455 176.600 -0.020 0.000 1.042 152 K CA 0.284 56.581 56.287 0.016 0.000 0.987 152 K CB 0.252 32.766 32.500 0.022 0.000 0.779 152 K HN 0.955 nan 8.250 nan 0.000 0.484 153 G N 0.462 109.244 108.800 -0.031 0.000 2.339 153 G HA2 0.032 3.993 3.960 0.002 0.000 0.275 153 G HA3 0.032 3.993 3.960 0.002 0.000 0.275 153 G C -1.598 173.239 174.900 -0.104 0.000 1.323 153 G CA -1.144 43.869 45.100 -0.146 0.000 0.927 153 G HN -0.041 nan 8.290 nan 0.000 0.486 154 F N 1.568 121.506 119.950 -0.019 0.000 2.484 154 F HA 0.477 5.005 4.527 0.002 0.000 0.360 154 F C 1.788 177.530 175.800 -0.097 0.000 1.101 154 F CA 0.758 58.660 58.000 -0.164 0.000 1.251 154 F CB 1.335 40.187 39.000 -0.247 0.000 1.132 154 F HN 0.647 nan 8.300 nan 0.000 0.570 155 G N 0.904 109.767 108.800 0.105 0.000 2.511 155 G HA2 0.396 4.357 3.960 0.002 0.000 0.217 155 G HA3 0.396 4.357 3.960 0.002 0.000 0.217 155 G C 0.697 175.622 174.900 0.042 0.000 1.133 155 G CA 0.603 45.745 45.100 0.069 0.000 0.792 155 G HN 1.152 nan 8.290 nan 0.000 0.539 156 G N -1.518 107.279 108.800 -0.006 0.000 2.347 156 G HA2 0.569 4.530 3.960 0.002 0.000 0.224 156 G HA3 0.569 4.530 3.960 0.002 0.000 0.224 156 G C -1.262 173.506 174.900 -0.221 0.000 1.318 156 G CA 0.073 45.120 45.100 -0.089 0.000 1.016 156 G HN 1.390 nan 8.290 nan 0.000 0.469 157 A N -1.785 120.924 122.820 -0.184 0.000 2.601 157 A HA 0.857 5.178 4.320 0.002 0.000 0.291 157 A C -0.748 176.768 177.584 -0.115 0.000 1.075 157 A CA 0.425 52.333 52.037 -0.215 0.000 0.671 157 A CB 1.346 20.152 19.000 -0.323 0.000 1.277 157 A HN 1.479 nan 8.150 nan 0.000 0.417 158 T N 1.930 116.426 114.554 -0.096 0.000 2.770 158 T HA 0.570 4.922 4.350 0.002 0.000 0.283 158 T C -0.454 174.275 174.700 0.048 0.000 0.988 158 T CA -0.148 61.940 62.100 -0.021 0.000 0.957 158 T CB 0.296 69.136 68.868 -0.047 0.000 0.930 158 T HN 0.451 nan 8.240 nan 0.000 0.443 159 L N 4.066 125.358 121.223 0.115 0.000 2.307 159 L HA 0.557 4.898 4.340 0.002 0.000 0.282 159 L C -0.332 176.626 176.870 0.145 0.000 1.051 159 L CA -0.932 53.990 54.840 0.136 0.000 0.804 159 L CB 0.960 43.136 42.059 0.195 0.000 1.197 159 L HN 0.397 nan 8.230 nan 0.000 0.431 160 L N 2.861 124.152 121.223 0.113 0.000 2.277 160 L HA 0.385 4.726 4.340 0.002 0.000 0.284 160 L C 0.096 177.013 176.870 0.079 0.000 1.028 160 L CA -0.030 54.868 54.840 0.096 0.000 0.835 160 L CB 1.449 43.557 42.059 0.081 0.000 1.215 160 L HN 0.582 nan 8.230 nan 0.000 0.425 161 S N 1.628 117.375 115.700 0.078 0.000 2.475 161 S HA 0.273 4.744 4.470 0.002 0.000 0.298 161 S C 0.867 175.496 174.600 0.049 0.000 1.119 161 S CA -0.588 57.649 58.200 0.062 0.000 1.085 161 S CB 1.579 64.823 63.200 0.074 0.000 1.028 161 S HN 0.719 nan 8.310 nan 0.000 0.489 162 E N 2.166 122.390 120.200 0.039 0.000 2.268 162 E HA -0.043 4.309 4.350 0.002 0.000 0.195 162 E C 0.081 176.705 176.600 0.040 0.000 0.995 162 E CA 0.781 57.203 56.400 0.035 0.000 0.836 162 E CB 0.130 29.848 29.700 0.030 0.000 0.763 162 E HN 0.627 nan 8.360 nan 0.000 0.491 163 Q N -0.448 119.383 119.800 0.052 0.000 3.244 163 Q HA 0.137 4.478 4.340 0.002 0.000 0.249 163 Q C -2.265 173.778 176.000 0.072 0.000 0.951 163 Q CA -1.397 54.441 55.803 0.058 0.000 0.740 163 Q CB 1.598 30.376 28.738 0.067 0.000 1.334 163 Q HN 0.018 nan 8.270 nan 0.000 0.448 164 P HA -0.184 nan 4.420 nan 0.000 0.218 164 P C 0.558 177.918 177.300 0.100 0.000 1.148 164 P CA 1.203 64.357 63.100 0.089 0.000 0.822 164 P CB 0.405 32.155 31.700 0.083 0.000 0.784 165 D N -0.420 120.031 120.400 0.086 0.000 2.144 165 D HA -0.141 4.500 4.640 0.002 0.000 0.199 165 D C 1.805 178.165 176.300 0.100 0.000 0.984 165 D CA 1.141 55.194 54.000 0.089 0.000 0.834 165 D CB -0.310 40.531 40.800 0.068 0.000 0.955 165 D HN 0.249 nan 8.370 nan 0.000 0.465 166 K N 0.072 120.536 120.400 0.108 0.000 2.062 166 K HA -0.023 4.298 4.320 0.002 0.000 0.205 166 K C 2.148 178.836 176.600 0.145 0.000 1.051 166 K CA 0.967 57.347 56.287 0.154 0.000 0.941 166 K CB -0.301 32.323 32.500 0.206 0.000 0.719 166 K HN 0.097 nan 8.250 nan 0.000 0.440 167 T N 1.608 116.223 114.554 0.102 0.000 2.746 167 T HA -0.148 4.203 4.350 0.002 0.000 0.267 167 T C 2.073 176.794 174.700 0.037 0.000 1.039 167 T CA 1.439 63.572 62.100 0.056 0.000 1.142 167 T CB -0.245 68.660 68.868 0.061 0.000 0.866 167 T HN 0.308 nan 8.240 nan 0.000 0.444 168 A N 1.728 124.591 122.820 0.072 0.000 1.902 168 A HA -0.168 4.153 4.320 0.002 0.000 0.217 168 A C 2.165 179.734 177.584 -0.025 0.000 1.181 168 A CA 2.007 54.074 52.037 0.049 0.000 0.623 168 A CB -0.845 18.284 19.000 0.215 0.000 0.818 168 A HN 0.464 nan 8.150 nan 0.000 0.443 169 D N -0.476 119.956 120.400 0.054 0.000 2.097 169 D HA -0.153 4.488 4.640 0.002 0.000 0.195 169 D C 1.801 178.126 176.300 0.042 0.000 0.989 169 D CA 1.415 55.454 54.000 0.065 0.000 0.827 169 D CB -0.277 40.586 40.800 0.106 0.000 0.966 169 D HN 0.253 nan 8.370 nan 0.000 0.456 170 L N 0.292 121.553 121.223 0.064 0.000 1.989 170 L HA -0.106 4.235 4.340 0.002 0.000 0.211 170 L C 2.300 179.133 176.870 -0.062 0.000 1.071 170 L CA 1.609 56.485 54.840 0.059 0.000 0.749 170 L CB -0.792 41.310 42.059 0.072 0.000 0.890 170 L HN 0.154 nan 8.230 nan 0.000 0.431 171 L N -0.670 120.443 121.223 -0.183 0.000 2.017 171 L HA -0.224 4.117 4.340 0.002 0.000 0.208 171 L C 2.650 179.294 176.870 -0.377 0.000 1.073 171 L CA 1.960 56.575 54.840 -0.375 0.000 0.745 171 L CB -0.558 41.131 42.059 -0.616 0.000 0.894 171 L HN 0.465 nan 8.230 nan 0.000 0.432 172 E N -0.179 119.800 120.200 -0.370 0.000 2.051 172 E HA -0.140 4.211 4.350 0.002 0.000 0.189 172 E C 1.698 178.259 176.600 -0.065 0.000 0.979 172 E CA 0.928 57.229 56.400 -0.164 0.000 0.803 172 E CB 0.257 29.969 29.700 0.020 0.000 0.761 172 E HN 0.441 nan 8.360 nan 0.000 0.451 173 N N -0.214 118.463 118.700 -0.038 0.000 2.356 173 N HA 0.084 4.825 4.740 0.002 0.000 0.178 173 N C 1.636 177.132 175.510 -0.023 0.000 1.075 173 N CA 0.446 53.492 53.050 -0.007 0.000 0.889 173 N CB 0.686 39.195 38.487 0.036 0.000 0.999 173 N HN 0.263 nan 8.380 nan 0.000 0.464 174 I N 0.033 120.590 120.570 -0.022 0.000 3.300 174 I HA 0.122 4.293 4.170 0.002 0.000 0.279 174 I C 1.524 177.567 176.117 -0.124 0.000 1.172 174 I CA 0.501 61.775 61.300 -0.042 0.000 1.431 174 I CB 0.186 38.251 38.000 0.109 0.000 1.240 174 I HN -0.072 nan 8.210 nan 0.000 0.453 175 M N 0.185 119.753 119.600 -0.053 0.000 2.502 175 M HA 0.228 4.709 4.480 0.002 0.000 0.243 175 M C 1.252 177.523 176.300 -0.048 0.000 1.130 175 M CA 0.550 55.864 55.300 0.023 0.000 1.055 175 M CB 0.593 33.136 32.600 -0.094 0.000 1.457 175 M HN 0.396 nan 8.290 nan 0.000 0.488 176 G N 1.410 110.150 108.800 -0.100 0.000 2.143 176 G HA2 -0.234 3.727 3.960 0.002 0.000 0.248 176 G HA3 -0.234 3.727 3.960 0.002 0.000 0.248 176 G C -0.175 174.696 174.900 -0.048 0.000 0.991 176 G CA -0.302 44.750 45.100 -0.081 0.000 0.689 176 G HN 0.302 nan 8.290 nan 0.000 0.522 177 L N 0.578 121.757 121.223 -0.074 0.000 2.439 177 L HA 0.474 4.815 4.340 0.002 0.000 0.269 177 L C 0.889 177.814 176.870 0.093 0.000 1.179 177 L CA 0.025 54.858 54.840 -0.013 0.000 0.828 177 L CB 0.911 42.931 42.059 -0.065 0.000 1.106 177 L HN 0.344 nan 8.230 nan 0.000 0.467 178 E N 2.974 123.248 120.200 0.122 0.000 2.259 178 E HA 0.141 4.493 4.350 0.002 0.000 0.281 178 E C -0.294 176.415 176.600 0.181 0.000 1.027 178 E CA -0.763 55.713 56.400 0.126 0.000 0.838 178 E CB 0.684 30.418 29.700 0.056 0.000 1.066 178 E HN 0.348 nan 8.360 nan 0.000 0.401 179 R N 3.814 124.403 120.500 0.148 0.000 2.421 179 R HA 0.041 4.382 4.340 0.002 0.000 0.305 179 R C 0.467 176.691 176.300 -0.127 0.000 1.039 179 R CA -0.148 55.880 56.100 -0.120 0.000 1.003 179 R CB 0.619 30.885 30.300 -0.056 0.000 0.959 179 R HN 0.498 nan 8.270 nan 0.000 0.427 180 V N 3.598 123.379 119.914 -0.222 0.000 2.426 180 V HA 0.225 4.346 4.120 0.002 0.000 0.242 180 V C 1.124 177.174 176.094 -0.074 0.000 1.036 180 V CA 1.476 63.690 62.300 -0.145 0.000 1.044 180 V CB -0.039 31.649 31.823 -0.226 0.000 0.688 180 V HN 1.051 nan 8.190 nan 0.000 0.462 181 G N -0.595 108.157 108.800 -0.080 0.000 2.341 181 G HA2 0.266 4.227 3.960 0.002 0.000 0.293 181 G HA3 0.266 4.227 3.960 0.002 0.000 0.293 181 G C -1.654 173.380 174.900 0.223 0.000 1.298 181 G CA -0.893 44.260 45.100 0.088 0.000 0.868 181 G HN 0.101 nan 8.290 nan 0.000 0.540 182 K N -0.070 120.476 120.400 0.245 0.000 2.259 182 K HA 0.716 5.038 4.320 0.002 0.000 0.249 182 K C -0.868 175.798 176.600 0.110 0.000 0.942 182 K CA -0.752 55.683 56.287 0.246 0.000 0.816 182 K CB 2.730 35.300 32.500 0.116 0.000 1.155 182 K HN 0.585 nan 8.250 nan 0.000 0.428 183 E N 0.679 120.852 120.200 -0.045 0.000 2.354 183 E HA 0.309 4.660 4.350 0.002 0.000 0.283 183 E C -0.081 176.436 176.600 -0.138 0.000 0.938 183 E CA -0.089 56.132 56.400 -0.299 0.000 0.777 183 E CB 1.435 30.590 29.700 -0.909 0.000 1.222 183 E HN 0.705 nan 8.360 nan 0.000 0.423 184 G N 4.161 112.899 108.800 -0.103 0.000 2.651 184 G HA2 -0.373 3.589 3.960 0.002 0.000 0.315 184 G HA3 -0.373 3.589 3.960 0.002 0.000 0.315 184 G C 0.407 175.231 174.900 -0.127 0.000 1.258 184 G CA 0.715 45.767 45.100 -0.079 0.000 1.002 184 G HN 0.663 nan 8.290 nan 0.000 0.551 185 D N 0.518 120.733 120.400 -0.307 0.000 2.460 185 D HA 0.490 5.131 4.640 0.002 0.000 0.229 185 D C -0.195 175.732 176.300 -0.621 0.000 1.170 185 D CA -0.122 53.597 54.000 -0.469 0.000 0.827 185 D CB -0.278 40.195 40.800 -0.545 0.000 0.973 185 D HN 0.205 nan 8.370 nan 0.000 0.496 186 F N -0.704 119.283 119.950 0.061 0.000 2.576 186 F HA 0.427 4.955 4.527 0.002 0.000 0.313 186 F C -0.113 175.804 175.800 0.196 0.000 1.078 186 F CA -1.300 56.787 58.000 0.146 0.000 0.921 186 F CB 1.659 40.807 39.000 0.246 0.000 1.232 186 F HN -0.356 nan 8.300 nan 0.000 0.459 187 V N 3.522 123.655 119.914 0.365 0.000 2.513 187 V HA 0.652 4.773 4.120 0.002 0.000 0.299 187 V C -0.825 175.316 176.094 0.078 0.000 1.035 187 V CA -0.619 61.803 62.300 0.203 0.000 0.889 187 V CB 1.735 33.613 31.823 0.092 0.000 0.988 187 V HN 0.832 nan 8.190 nan 0.000 0.440 188 R N 4.798 125.186 120.500 -0.186 0.000 2.514 188 R HA 0.566 4.908 4.340 0.002 0.000 0.301 188 R C -1.962 174.027 176.300 -0.519 0.000 0.962 188 R CA -0.410 55.450 56.100 -0.401 0.000 0.882 188 R CB 1.466 31.199 30.300 -0.944 0.000 1.143 188 R HN 0.733 nan 8.270 nan 0.000 0.452 189 Y N 1.815 122.055 120.300 -0.098 0.000 2.524 189 Y HA 0.474 5.025 4.550 0.002 0.000 0.344 189 Y C -0.161 175.700 175.900 -0.064 0.000 1.012 189 Y CA -0.851 57.212 58.100 -0.060 0.000 1.068 189 Y CB 2.025 40.469 38.460 -0.027 0.000 1.249 189 Y HN 0.464 nan 8.280 nan 0.000 0.468 190 R N 1.479 122.044 120.500 0.108 0.000 2.561 190 R HA 0.636 4.977 4.340 0.002 0.000 0.297 190 R C -0.873 175.466 176.300 0.065 0.000 0.969 190 R CA -0.534 55.599 56.100 0.054 0.000 0.879 190 R CB 1.276 31.581 30.300 0.008 0.000 1.178 190 R HN 0.847 nan 8.270 nan 0.000 0.445 191 S N 2.509 118.247 115.700 0.063 0.000 2.707 191 S HA 0.426 4.897 4.470 0.002 0.000 0.276 191 S C 0.951 175.579 174.600 0.047 0.000 1.179 191 S CA -0.272 57.961 58.200 0.055 0.000 0.992 191 S CB 1.732 64.981 63.200 0.082 0.000 1.030 191 S HN 0.731 nan 8.310 nan 0.000 0.554 192 A N 0.554 123.400 122.820 0.043 0.000 2.169 192 A HA 0.434 4.755 4.320 0.002 0.000 0.212 192 A C 1.278 178.883 177.584 0.036 0.000 1.153 192 A CA 0.419 52.476 52.037 0.034 0.000 0.756 192 A CB -1.253 17.763 19.000 0.027 0.000 0.813 192 A HN 1.075 nan 8.150 nan 0.000 0.471 193 G N 0.017 108.845 108.800 0.046 0.000 2.653 193 G HA2 0.302 4.263 3.960 0.002 0.000 0.265 193 G HA3 0.302 4.263 3.960 0.002 0.000 0.265 193 G C 0.206 175.126 174.900 0.034 0.000 1.237 193 G CA 0.406 45.531 45.100 0.041 0.000 0.946 193 G HN 0.363 nan 8.290 nan 0.000 0.522 194 D N -2.043 118.374 120.400 0.028 0.000 2.363 194 D HA 0.238 4.879 4.640 0.002 0.000 0.214 194 D C 0.176 176.491 176.300 0.025 0.000 1.093 194 D CA -0.242 53.772 54.000 0.024 0.000 0.837 194 D CB 0.375 41.186 40.800 0.018 0.000 0.948 194 D HN 0.172 nan 8.370 nan 0.000 0.507 195 I N -1.370 119.219 120.570 0.031 0.000 2.908 195 I HA 0.476 4.648 4.170 0.002 0.000 0.300 195 I C 0.316 176.467 176.117 0.056 0.000 1.385 195 I CA 0.108 61.429 61.300 0.035 0.000 1.004 195 I CB 2.067 40.076 38.000 0.015 0.000 1.309 195 I HN 0.105 nan 8.210 nan 0.000 0.449 196 G N 4.553 113.403 108.800 0.084 0.000 2.323 196 G HA2 -0.305 3.656 3.960 0.002 0.000 0.292 196 G HA3 -0.305 3.656 3.960 0.002 0.000 0.292 196 G C 0.179 175.116 174.900 0.061 0.000 1.040 196 G CA 0.829 45.987 45.100 0.096 0.000 0.942 196 G HN 1.098 nan 8.290 nan 0.000 0.506 197 N N -1.955 116.781 118.700 0.060 0.000 2.166 197 N HA 0.157 4.898 4.740 0.002 0.000 0.213 197 N C 0.132 175.678 175.510 0.060 0.000 1.222 197 N CA 0.459 53.552 53.050 0.072 0.000 0.900 197 N CB 0.668 39.189 38.487 0.056 0.000 1.055 197 N HN 0.352 nan 8.380 nan 0.000 0.515 198 V N 2.816 122.751 119.914 0.036 0.000 2.311 198 V HA 0.387 4.508 4.120 0.002 0.000 0.275 198 V C -0.642 175.456 176.094 0.007 0.000 1.022 198 V CA -0.629 61.675 62.300 0.007 0.000 0.830 198 V CB 1.132 32.947 31.823 -0.013 0.000 1.012 198 V HN 0.090 nan 8.190 nan 0.000 0.452 199 I N 3.931 124.530 120.570 0.048 0.000 2.354 199 I HA 0.466 4.637 4.170 0.002 0.000 0.286 199 I C -0.149 176.018 176.117 0.085 0.000 1.007 199 I CA -0.493 60.864 61.300 0.094 0.000 1.167 199 I CB 1.390 39.514 38.000 0.207 0.000 1.320 199 I HN 0.467 nan 8.210 nan 0.000 0.458 200 D N 5.876 126.289 120.400 0.022 0.000 2.177 200 D HA 0.456 5.097 4.640 0.002 0.000 0.247 200 D C -0.535 175.874 176.300 0.181 0.000 1.063 200 D CA -0.290 53.729 54.000 0.033 0.000 0.867 200 D CB 2.991 43.673 40.800 -0.197 0.000 1.168 200 D HN 0.233 nan 8.370 nan 0.000 0.445 201 L N 1.808 123.214 121.223 0.304 0.000 2.349 201 L HA 0.327 4.668 4.340 0.002 0.000 0.278 201 L C -0.311 176.785 176.870 0.377 0.000 0.996 201 L CA -0.679 54.349 54.840 0.314 0.000 0.825 201 L CB 1.416 43.654 42.059 0.299 0.000 1.243 201 L HN 0.155 nan 8.230 nan 0.000 0.412 202 K N 3.956 124.545 120.400 0.315 0.000 2.368 202 K HA 0.234 4.555 4.320 0.002 0.000 0.282 202 K C 0.453 177.080 176.600 0.046 0.000 1.035 202 K CA -0.049 56.309 56.287 0.118 0.000 0.973 202 K CB 0.690 33.233 32.500 0.072 0.000 0.957 202 K HN 0.862 nan 8.250 nan 0.000 0.474 203 L N 2.728 123.925 121.223 -0.042 0.000 2.477 203 L HA 0.033 4.375 4.340 0.002 0.000 0.220 203 L C 0.634 177.493 176.870 -0.019 0.000 1.106 203 L CA 0.223 55.061 54.840 -0.002 0.000 0.851 203 L CB 0.290 42.348 42.059 -0.002 0.000 0.994 203 L HN 0.715 nan 8.230 nan 0.000 0.462 204 T N -2.243 112.278 114.554 -0.054 0.000 2.791 204 T HA 0.473 4.824 4.350 0.002 0.000 0.288 204 T C -2.623 172.064 174.700 -0.022 0.000 0.999 204 T CA -2.252 59.825 62.100 -0.038 0.000 0.952 204 T CB 1.410 70.244 68.868 -0.057 0.000 0.938 204 T HN -0.257 nan 8.240 nan 0.000 0.444 205 P HA 0.170 nan 4.420 nan 0.000 0.262 205 P C 0.650 177.952 177.300 0.004 0.000 1.182 205 P CA -0.298 62.808 63.100 0.010 0.000 0.761 205 P CB 0.210 31.919 31.700 0.014 0.000 0.795 206 I N -0.152 120.425 120.570 0.012 0.000 3.914 206 I HA 0.528 4.699 4.170 0.002 0.000 0.333 206 I C 0.563 176.692 176.117 0.019 0.000 1.449 206 I CA -0.312 60.995 61.300 0.013 0.000 1.135 206 I CB -0.327 37.685 38.000 0.019 0.000 1.073 206 I HN 0.461 nan 8.210 nan 0.000 0.401 207 G N 1.651 110.462 108.800 0.018 0.000 2.719 207 G HA2 -0.152 3.809 3.960 0.002 0.000 0.686 207 G HA3 -0.152 3.809 3.960 0.002 0.000 0.686 207 G C -0.581 174.333 174.900 0.023 0.000 1.201 207 G CA -1.017 44.095 45.100 0.019 0.000 0.768 207 G HN 0.483 nan 8.290 nan 0.000 0.629 208 R N 0.503 121.016 120.500 0.020 0.000 2.623 208 R HA 0.456 4.797 4.340 0.002 0.000 0.271 208 R C 1.426 177.739 176.300 0.022 0.000 1.043 208 R CA 0.765 56.877 56.100 0.021 0.000 1.083 208 R CB 0.480 30.790 30.300 0.017 0.000 0.974 208 R HN 0.988 nan 8.270 nan 0.000 0.436 209 G N 1.147 109.960 108.800 0.022 0.000 2.580 209 G HA2 0.194 4.155 3.960 0.002 0.000 0.278 209 G HA3 0.194 4.155 3.960 0.002 0.000 0.278 209 G C -0.799 174.113 174.900 0.020 0.000 1.212 209 G CA -0.555 44.558 45.100 0.022 0.000 0.939 209 G HN 0.490 nan 8.290 nan 0.000 0.513 210 Q N -0.061 119.753 119.800 0.024 0.000 2.340 210 Q HA 0.321 4.662 4.340 0.002 0.000 0.268 210 Q C -0.055 175.967 176.000 0.038 0.000 1.031 210 Q CA -0.550 55.270 55.803 0.028 0.000 0.804 210 Q CB 2.584 31.340 28.738 0.031 0.000 1.286 210 Q HN 0.487 nan 8.270 nan 0.000 0.448 211 M N 1.265 120.890 119.600 0.043 0.000 2.252 211 M HA 0.393 4.874 4.480 0.002 0.000 0.329 211 M C 0.668 177.031 176.300 0.106 0.000 1.101 211 M CA 0.723 56.066 55.300 0.071 0.000 1.117 211 M CB 0.031 32.675 32.600 0.074 0.000 1.563 211 M HN 0.941 nan 8.290 nan 0.000 0.445 212 G N 0.525 109.419 108.800 0.155 0.000 2.369 212 G HA2 0.342 4.303 3.960 0.002 0.000 0.295 212 G HA3 0.342 4.303 3.960 0.002 0.000 0.295 212 G C -1.532 173.472 174.900 0.174 0.000 1.298 212 G CA -0.541 44.677 45.100 0.197 0.000 0.940 212 G HN 0.992 nan 8.290 nan 0.000 0.536 213 A N -0.867 122.067 122.820 0.189 0.000 2.483 213 A HA 0.644 4.965 4.320 0.002 0.000 0.238 213 A C 1.817 179.433 177.584 0.054 0.000 1.070 213 A CA 1.986 54.078 52.037 0.092 0.000 0.770 213 A CB -0.134 18.924 19.000 0.096 0.000 1.008 213 A HN 2.910 nan 8.150 nan 0.000 0.497 214 G N 0.749 109.566 108.800 0.029 0.000 2.147 214 G HA2 -0.044 3.917 3.960 0.002 0.000 0.244 214 G HA3 -0.044 3.917 3.960 0.002 0.000 0.244 214 G C 0.341 175.232 174.900 -0.015 0.000 1.005 214 G CA 1.162 46.274 45.100 0.020 0.000 0.713 214 G HN 2.437 nan 8.290 nan 0.000 0.515 215 T N -3.178 111.381 114.554 0.008 0.000 2.906 215 T HA 0.693 5.044 4.350 0.002 0.000 0.295 215 T C -0.183 174.520 174.700 0.005 0.000 1.061 215 T CA -0.394 61.702 62.100 -0.006 0.000 1.000 215 T CB 2.635 71.511 68.868 0.014 0.000 1.103 215 T HN 0.840 nan 8.240 nan 0.000 0.486 216 V N 2.762 122.661 119.914 -0.024 0.000 2.508 216 V HA 0.186 4.307 4.120 0.002 0.000 0.281 216 V C 1.497 177.592 176.094 0.003 0.000 1.041 216 V CA -0.007 62.266 62.300 -0.045 0.000 1.016 216 V CB 0.351 32.114 31.823 -0.099 0.000 0.984 216 V HN 1.132 nan 8.190 nan 0.000 0.478 217 H N 4.509 123.540 119.070 -0.065 0.000 2.355 217 H HA 0.097 4.654 4.556 0.002 0.000 0.303 217 H C 0.772 176.178 175.328 0.131 0.000 1.061 217 H CA 1.581 57.662 56.048 0.054 0.000 1.368 217 H CB 0.326 30.172 29.762 0.139 0.000 1.412 217 H HN 0.854 nan 8.280 nan 0.000 0.523 218 H N -2.314 116.819 119.070 0.104 0.000 2.967 218 H HA 0.220 4.777 4.556 0.002 0.000 0.318 218 H C -1.552 173.697 175.328 -0.132 0.000 1.375 218 H CA -0.969 55.094 56.048 0.026 0.000 1.132 218 H CB 0.587 30.452 29.762 0.170 0.000 1.848 218 H HN 0.231 nan 8.280 nan 0.000 0.524 219 I N 1.462 121.964 120.570 -0.114 0.000 2.465 219 I HA 0.663 4.834 4.170 0.002 0.000 0.291 219 I C -0.849 174.837 176.117 -0.717 0.000 1.014 219 I CA -0.665 60.311 61.300 -0.540 0.000 1.093 219 I CB 1.296 38.873 38.000 -0.705 0.000 1.267 219 I HN 0.811 nan 8.210 nan 0.000 0.431 220 A N 6.815 129.090 122.820 -0.907 0.000 2.304 220 A HA 0.633 4.954 4.320 0.002 0.000 0.323 220 A C -1.750 175.243 177.584 -0.985 0.000 1.195 220 A CA -0.408 51.096 52.037 -0.887 0.000 0.826 220 A CB 0.410 18.747 19.000 -1.104 0.000 1.184 220 A HN 0.774 nan 8.150 nan 0.000 0.496 221 W N 1.263 122.277 121.300 -0.477 0.000 2.512 221 W HA 0.617 5.278 4.660 0.002 0.000 0.335 221 W C 0.556 176.877 176.519 -0.329 0.000 1.088 221 W CA -0.605 56.497 57.345 -0.404 0.000 1.236 221 W CB 1.044 30.197 29.460 -0.512 0.000 1.307 221 W HN 0.600 nan 8.180 nan 0.000 0.567 222 R N 1.731 122.260 120.500 0.048 0.000 2.490 222 R HA 0.579 4.920 4.340 0.002 0.000 0.280 222 R C -0.142 176.162 176.300 0.007 0.000 1.077 222 R CA -0.319 55.817 56.100 0.061 0.000 1.065 222 R CB 0.616 30.988 30.300 0.119 0.000 1.003 222 R HN 0.551 nan 8.270 nan 0.000 0.470 223 A N 2.167 124.997 122.820 0.017 0.000 2.355 223 A HA 0.276 4.597 4.320 0.002 0.000 0.324 223 A C 0.052 177.708 177.584 0.120 0.000 1.117 223 A CA -0.875 51.230 52.037 0.114 0.000 0.785 223 A CB 1.181 20.240 19.000 0.098 0.000 1.254 223 A HN 0.945 nan 8.150 nan 0.000 0.453 224 N N 0.099 118.880 118.700 0.135 0.000 2.166 224 N HA -0.042 4.699 4.740 0.002 0.000 0.186 224 N C -0.236 175.317 175.510 0.071 0.000 1.019 224 N CA 1.754 54.859 53.050 0.092 0.000 0.856 224 N CB 0.057 38.590 38.487 0.076 0.000 0.993 224 N HN 0.885 nan 8.380 nan 0.000 0.426 225 D N -2.422 118.023 120.400 0.074 0.000 2.738 225 D HA 0.115 4.756 4.640 0.002 0.000 0.308 225 D C -0.442 175.891 176.300 0.055 0.000 1.311 225 D CA -0.626 53.404 54.000 0.051 0.000 0.799 225 D CB 0.181 41.002 40.800 0.035 0.000 1.332 225 D HN -0.341 nan 8.370 nan 0.000 0.441 226 D N -0.412 120.008 120.400 0.034 0.000 2.104 226 D HA -0.145 4.496 4.640 0.002 0.000 0.194 226 D C 1.504 177.833 176.300 0.048 0.000 0.994 226 D CA 1.605 55.624 54.000 0.033 0.000 0.830 226 D CB -0.000 40.807 40.800 0.012 0.000 0.959 226 D HN 0.549 nan 8.370 nan 0.000 0.452 227 E N 0.872 121.096 120.200 0.040 0.000 2.085 227 E HA -0.186 4.165 4.350 0.002 0.000 0.194 227 E C 1.536 178.172 176.600 0.059 0.000 0.994 227 E CA 1.409 57.832 56.400 0.039 0.000 0.801 227 E CB -0.259 29.455 29.700 0.023 0.000 0.743 227 E HN 0.099 nan 8.360 nan 0.000 0.453 228 D N -0.327 120.122 120.400 0.081 0.000 2.117 228 D HA -0.201 4.440 4.640 0.002 0.000 0.197 228 D C 1.946 178.404 176.300 0.264 0.000 0.987 228 D CA 1.448 55.524 54.000 0.127 0.000 0.829 228 D CB -0.264 40.628 40.800 0.153 0.000 0.961 228 D HN 0.335 nan 8.370 nan 0.000 0.460 229 Q N -0.351 119.588 119.800 0.232 0.000 2.084 229 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 229 Q C 2.369 178.492 176.000 0.205 0.000 0.978 229 Q CA 1.129 57.073 55.803 0.236 0.000 0.844 229 Q CB -0.125 28.672 28.738 0.098 0.000 0.898 229 Q HN 0.364 nan 8.270 nan 0.000 0.426 230 L N 0.726 122.025 121.223 0.127 0.000 2.083 230 L HA -0.204 4.137 4.340 0.002 0.000 0.209 230 L C 2.014 178.945 176.870 0.101 0.000 1.083 230 L CA 1.096 55.994 54.840 0.096 0.000 0.752 230 L CB -0.470 41.624 42.059 0.059 0.000 0.899 230 L HN 0.224 nan 8.230 nan 0.000 0.433 231 D N -0.586 119.864 120.400 0.083 0.000 2.117 231 D HA -0.199 4.442 4.640 0.002 0.000 0.197 231 D C 1.944 178.274 176.300 0.049 0.000 0.987 231 D CA 1.250 55.265 54.000 0.024 0.000 0.829 231 D CB -0.265 40.494 40.800 -0.069 0.000 0.961 231 D HN 0.338 nan 8.370 nan 0.000 0.460 232 W N 1.612 122.914 121.300 0.002 0.000 2.338 232 W HA -0.138 4.523 4.660 0.002 0.000 0.304 232 W C 2.672 179.189 176.519 -0.002 0.000 1.212 232 W CA 1.027 58.366 57.345 -0.011 0.000 1.264 232 W CB -0.319 29.124 29.460 -0.028 0.000 1.142 232 W HN 0.056 nan 8.180 nan 0.000 0.512 233 Q N 0.536 120.485 119.800 0.249 0.000 2.061 233 Q HA -0.236 4.106 4.340 0.002 0.000 0.204 233 Q C 2.230 178.297 176.000 0.111 0.000 0.984 233 Q CA 1.775 57.663 55.803 0.142 0.000 0.846 233 Q CB -0.213 28.591 28.738 0.109 0.000 0.902 233 Q HN 0.298 nan 8.270 nan 0.000 0.421 234 R N -0.876 119.689 120.500 0.108 0.000 2.081 234 R HA -0.180 4.161 4.340 0.002 0.000 0.235 234 R C 2.227 178.586 176.300 0.099 0.000 1.131 234 R CA 1.610 57.759 56.100 0.082 0.000 0.960 234 R CB -0.492 29.848 30.300 0.068 0.000 0.856 234 R HN 0.381 nan 8.270 nan 0.000 0.436 235 Y N 1.312 121.626 120.300 0.022 0.000 2.133 235 Y HA -0.182 4.369 4.550 0.002 0.000 0.287 235 Y C 2.198 178.167 175.900 0.114 0.000 1.134 235 Y CA 1.314 59.431 58.100 0.028 0.000 1.133 235 Y CB -0.001 38.345 38.460 -0.190 0.000 0.987 235 Y HN -0.105 nan 8.280 nan 0.000 0.502 236 I N 0.385 121.074 120.570 0.199 0.000 2.208 236 I HA -0.312 3.859 4.170 0.002 0.000 0.245 236 I C 2.602 178.769 176.117 0.083 0.000 1.097 236 I CA 1.660 62.987 61.300 0.046 0.000 1.363 236 I CB -1.978 35.818 38.000 -0.340 0.000 1.051 236 I HN 0.350 nan 8.210 nan 0.000 0.413 237 A N 0.689 123.541 122.820 0.053 0.000 2.015 237 A HA -0.145 4.176 4.320 0.002 0.000 0.219 237 A C 2.367 179.954 177.584 0.005 0.000 1.163 237 A CA 1.878 53.944 52.037 0.050 0.000 0.646 237 A CB -0.603 18.421 19.000 0.040 0.000 0.806 237 A HN 0.566 nan 8.150 nan 0.000 0.448 238 S N -1.770 113.908 115.700 -0.037 0.000 2.548 238 S HA 0.047 4.518 4.470 0.002 0.000 0.215 238 S C 0.716 175.073 174.600 -0.405 0.000 0.976 238 S CA 0.470 58.555 58.200 -0.191 0.000 0.908 238 S CB -0.446 62.621 63.200 -0.222 0.000 0.781 238 S HN 0.640 nan 8.310 nan 0.000 0.519 239 H N 0.837 119.800 119.070 -0.179 0.000 2.472 239 H HA 0.526 5.083 4.556 0.002 0.000 0.287 239 H C 1.212 176.522 175.328 -0.030 0.000 1.112 239 H CA -0.020 55.953 56.048 -0.125 0.000 1.021 239 H CB 0.383 30.032 29.762 -0.189 0.000 1.635 239 H HN 0.471 nan 8.280 nan 0.000 0.559 240 G N -0.387 108.391 108.800 -0.036 0.000 2.148 240 G HA2 -0.237 3.724 3.960 0.002 0.000 0.203 240 G HA3 -0.237 3.724 3.960 0.002 0.000 0.203 240 G C -0.614 174.097 174.900 -0.316 0.000 0.993 240 G CA -0.577 44.414 45.100 -0.182 0.000 0.661 240 G HN 0.311 nan 8.290 nan 0.000 0.518 241 Y N -0.058 120.287 120.300 0.075 0.000 2.499 241 Y HA 0.629 5.181 4.550 0.002 0.000 0.347 241 Y C 0.926 176.867 175.900 0.069 0.000 0.987 241 Y CA -0.442 57.710 58.100 0.086 0.000 1.044 241 Y CB 1.773 40.248 38.460 0.026 0.000 1.245 241 Y HN 0.297 nan 8.280 nan 0.000 0.461 242 G N 0.907 109.865 108.800 0.262 0.000 2.403 242 G HA2 0.445 4.406 3.960 0.002 0.000 0.259 242 G HA3 0.445 4.406 3.960 0.002 0.000 0.259 242 G C -1.340 173.704 174.900 0.240 0.000 1.244 242 G CA -0.302 44.916 45.100 0.196 0.000 0.849 242 G HN 0.516 nan 8.290 nan 0.000 0.532 243 V N 2.640 122.662 119.914 0.179 0.000 2.709 243 V HA 0.705 4.826 4.120 0.002 0.000 0.308 243 V C 0.639 176.834 176.094 0.168 0.000 1.062 243 V CA -0.275 62.142 62.300 0.196 0.000 0.901 243 V CB 2.136 34.029 31.823 0.116 0.000 1.003 243 V HN 1.167 nan 8.190 nan 0.000 0.425 244 T N 5.218 119.896 114.554 0.207 0.000 2.813 244 T HA 0.494 4.845 4.350 0.002 0.000 0.297 244 T C -2.463 172.319 174.700 0.136 0.000 1.036 244 T CA -1.045 61.162 62.100 0.178 0.000 1.044 244 T CB 0.883 69.904 68.868 0.255 0.000 0.993 244 T HN 0.573 nan 8.240 nan 0.000 0.535 245 P HA 0.210 nan 4.420 nan 0.000 0.271 245 P C -0.453 176.897 177.300 0.084 0.000 1.233 245 P CA -0.647 62.501 63.100 0.081 0.000 0.789 245 P CB 0.184 31.921 31.700 0.061 0.000 0.951 246 V N 2.640 122.586 119.914 0.054 0.000 2.529 246 V HA 0.044 4.165 4.120 0.002 0.000 0.292 246 V C 0.942 177.048 176.094 0.021 0.000 1.028 246 V CA 0.565 62.885 62.300 0.033 0.000 1.074 246 V CB -0.575 31.259 31.823 0.017 0.000 0.958 246 V HN 0.422 nan 8.190 nan 0.000 0.481 247 R N 2.755 123.263 120.500 0.014 0.000 2.437 247 R HA 0.338 4.679 4.340 0.002 0.000 0.310 247 R C -0.725 175.499 176.300 -0.126 0.000 0.955 247 R CA -0.800 55.278 56.100 -0.037 0.000 0.851 247 R CB 1.431 31.745 30.300 0.022 0.000 1.161 247 R HN 0.694 nan 8.270 nan 0.000 0.446 248 D N 2.540 122.835 120.400 -0.176 0.000 2.344 248 D HA 0.031 4.672 4.640 0.002 0.000 0.253 248 D C 0.182 176.225 176.300 -0.428 0.000 1.255 248 D CA -0.079 53.785 54.000 -0.226 0.000 0.894 248 D CB 0.805 41.522 40.800 -0.138 0.000 1.067 248 D HN 0.272 nan 8.370 nan 0.000 0.492 249 R N 3.509 123.699 120.500 -0.517 0.000 2.466 249 R HA 0.092 4.433 4.340 0.002 0.000 0.279 249 R C 0.881 176.895 176.300 -0.476 0.000 0.976 249 R CA -0.371 55.336 56.100 -0.656 0.000 1.081 249 R CB -0.686 29.117 30.300 -0.827 0.000 1.215 249 R HN 0.547 nan 8.270 nan 0.000 0.546 250 N N 0.287 118.735 118.700 -0.420 0.000 1.710 250 N HA -0.303 4.438 4.740 0.002 0.000 0.213 250 N C 0.418 175.543 175.510 -0.642 0.000 1.023 250 N CA 2.291 55.020 53.050 -0.535 0.000 4.075 250 N CB -1.422 36.600 38.487 -0.776 0.000 0.686 250 N HN 0.407 nan 8.380 nan 0.000 0.276 251 Y N 0.286 120.440 120.300 -0.244 0.000 2.457 251 Y HA 0.375 4.926 4.550 0.002 0.000 0.263 251 Y C 0.395 176.170 175.900 -0.208 0.000 1.164 251 Y CA 0.302 58.229 58.100 -0.288 0.000 1.274 251 Y CB 0.173 38.286 38.460 -0.579 0.000 1.097 251 Y HN 0.196 nan 8.280 nan 0.000 0.523 252 F N -3.290 116.582 119.950 -0.128 0.000 2.829 252 F HA 0.443 4.971 4.527 0.002 0.000 0.319 252 F C -1.594 174.134 175.800 -0.120 0.000 1.153 252 F CA -1.897 56.030 58.000 -0.121 0.000 0.912 252 F CB 0.616 39.544 39.000 -0.121 0.000 1.292 252 F HN -0.404 nan 8.300 nan 0.000 0.447 253 N N 0.976 119.718 118.700 0.070 0.000 2.487 253 N HA 0.772 5.513 4.740 0.002 0.000 0.292 253 N C -1.084 174.492 175.510 0.109 0.000 1.108 253 N CA -0.355 52.699 53.050 0.007 0.000 0.956 253 N CB 1.994 40.469 38.487 -0.021 0.000 1.176 253 N HN 1.015 nan 8.380 nan 0.000 0.484 254 A N 1.315 124.154 122.820 0.031 0.000 2.414 254 A HA 0.766 5.088 4.320 0.002 0.000 0.306 254 A C -0.406 177.066 177.584 -0.187 0.000 1.054 254 A CA -0.735 51.248 52.037 -0.091 0.000 0.724 254 A CB 0.758 19.718 19.000 -0.066 0.000 1.267 254 A HN 0.685 nan 8.150 nan 0.000 0.418 255 I N -1.515 118.878 120.570 -0.295 0.000 2.785 255 I HA 0.843 5.014 4.170 0.002 0.000 0.302 255 I C -1.600 174.321 176.117 -0.328 0.000 1.069 255 I CA -1.021 60.181 61.300 -0.165 0.000 1.045 255 I CB 1.974 39.983 38.000 0.015 0.000 1.236 255 I HN 0.590 nan 8.210 nan 0.000 0.429 256 Y N 4.136 124.521 120.300 0.142 0.000 2.462 256 Y HA 0.737 5.288 4.550 0.002 0.000 0.346 256 Y C -0.680 175.388 175.900 0.281 0.000 0.976 256 Y CA -0.798 57.381 58.100 0.132 0.000 1.044 256 Y CB 2.216 40.690 38.460 0.022 0.000 1.230 256 Y HN 0.621 nan 8.280 nan 0.000 0.455 257 F N -0.444 119.613 119.950 0.179 0.000 2.604 257 F HA 0.637 5.166 4.527 0.002 0.000 0.316 257 F C -1.177 174.662 175.800 0.065 0.000 1.136 257 F CA -1.612 56.454 58.000 0.110 0.000 0.989 257 F CB 1.420 40.449 39.000 0.049 0.000 1.258 257 F HN 0.408 nan 8.300 nan 0.000 0.451 258 R N 2.817 123.379 120.500 0.102 0.000 2.298 258 R HA 0.369 4.710 4.340 0.002 0.000 0.310 258 R C -0.182 176.115 176.300 -0.004 0.000 1.068 258 R CA -0.312 55.767 56.100 -0.034 0.000 0.957 258 R CB 0.789 31.109 30.300 0.034 0.000 1.003 258 R HN 0.899 nan 8.270 nan 0.000 0.454 259 E N 2.517 122.546 120.200 -0.286 0.000 2.359 259 E HA 0.082 4.433 4.350 0.002 0.000 0.255 259 E C 0.171 176.752 176.600 -0.033 0.000 1.191 259 E CA -0.258 56.004 56.400 -0.230 0.000 0.952 259 E CB 0.323 29.582 29.700 -0.736 0.000 1.152 259 E HN 0.497 nan 8.360 nan 0.000 0.496 260 H N 0.275 119.448 119.070 0.171 0.000 2.495 260 H HA 0.077 4.634 4.556 0.002 0.000 0.287 260 H C 1.651 176.991 175.328 0.019 0.000 1.033 260 H CA 1.260 57.354 56.048 0.077 0.000 1.307 260 H CB -0.345 29.451 29.762 0.055 0.000 1.401 260 H HN 0.717 nan 8.280 nan 0.000 0.555 261 G N 0.326 109.173 108.800 0.080 0.000 3.026 261 G HA2 -0.058 3.903 3.960 0.002 0.000 0.208 261 G HA3 -0.058 3.903 3.960 0.002 0.000 0.208 261 G C 0.204 175.108 174.900 0.007 0.000 1.169 261 G CA 0.052 45.176 45.100 0.039 0.000 0.788 261 G HN 0.192 nan 8.290 nan 0.000 0.533 262 E N -1.413 118.783 120.200 -0.007 0.000 3.927 262 E HA -0.183 4.169 4.350 0.002 0.000 0.330 262 E C 0.497 177.067 176.600 -0.051 0.000 0.751 262 E CA 0.515 56.905 56.400 -0.016 0.000 1.254 262 E CB -1.955 27.750 29.700 0.007 0.000 1.643 262 E HN 0.583 nan 8.360 nan 0.000 0.430 263 I N 1.525 122.036 120.570 -0.099 0.000 2.529 263 I HA 0.058 4.229 4.170 0.002 0.000 0.284 263 I C 0.917 176.961 176.117 -0.123 0.000 1.082 263 I CA -0.638 60.621 61.300 -0.069 0.000 1.406 263 I CB 0.335 38.342 38.000 0.012 0.000 1.405 263 I HN -0.059 nan 8.210 nan 0.000 0.548 264 L N 7.670 128.888 121.223 -0.008 0.000 2.315 264 L HA 0.385 4.726 4.340 0.002 0.000 0.283 264 L C -0.820 176.162 176.870 0.187 0.000 1.089 264 L CA 0.530 55.377 54.840 0.011 0.000 0.833 264 L CB -0.217 41.850 42.059 0.013 0.000 1.170 264 L HN 0.215 nan 8.230 nan 0.000 0.442 265 F N 3.480 123.215 119.950 -0.359 0.000 2.483 265 F HA 0.603 5.131 4.527 0.002 0.000 0.329 265 F C 0.322 175.904 175.800 -0.363 0.000 1.064 265 F CA -1.006 56.735 58.000 -0.432 0.000 0.986 265 F CB 1.489 39.915 39.000 -0.957 0.000 1.218 265 F HN 0.541 nan 8.300 nan 0.000 0.484 266 E N 1.686 121.822 120.200 -0.107 0.000 2.356 266 E HA 0.490 4.842 4.350 0.002 0.000 0.275 266 E C -1.913 174.571 176.600 -0.193 0.000 0.904 266 E CA -0.637 55.630 56.400 -0.221 0.000 0.757 266 E CB 2.054 31.551 29.700 -0.339 0.000 1.232 266 E HN 0.318 nan 8.360 nan 0.000 0.442 267 I N 2.521 122.960 120.570 -0.218 0.000 2.362 267 I HA 0.535 4.707 4.170 0.002 0.000 0.289 267 I C -0.224 175.700 176.117 -0.322 0.000 0.994 267 I CA -0.607 60.507 61.300 -0.311 0.000 1.158 267 I CB 0.667 38.416 38.000 -0.419 0.000 1.315 267 I HN 0.571 nan 8.210 nan 0.000 0.451 268 A N 4.622 127.206 122.820 -0.393 0.000 2.355 268 A HA 0.726 5.048 4.320 0.002 0.000 0.317 268 A C 0.217 177.581 177.584 -0.367 0.000 1.094 268 A CA -0.555 51.194 52.037 -0.480 0.000 0.764 268 A CB 1.070 19.416 19.000 -1.090 0.000 1.230 268 A HN 0.758 nan 8.150 nan 0.000 0.448 269 T N 0.049 114.518 114.554 -0.141 0.000 2.919 269 T HA 0.224 4.575 4.350 0.002 0.000 0.302 269 T C 0.243 175.019 174.700 0.127 0.000 1.031 269 T CA -0.122 61.983 62.100 0.008 0.000 1.127 269 T CB 0.738 69.634 68.868 0.045 0.000 0.952 269 T HN 0.492 nan 8.240 nan 0.000 0.540 270 D N 2.296 122.797 120.400 0.168 0.000 2.092 270 D HA 0.015 4.656 4.640 0.002 0.000 0.193 270 D C -1.285 175.087 176.300 0.120 0.000 0.994 270 D CA 1.098 55.206 54.000 0.179 0.000 0.828 270 D CB -1.235 39.618 40.800 0.089 0.000 0.963 270 D HN 0.542 nan 8.370 nan 0.000 0.450 271 P HA 0.141 nan 4.420 nan 0.000 0.278 271 P C -2.265 175.032 177.300 -0.006 0.000 1.258 271 P CA -1.040 62.067 63.100 0.011 0.000 0.811 271 P CB 1.001 32.694 31.700 -0.011 0.000 1.063 272 P HA 0.080 nan 4.420 nan 0.000 0.239 272 P C 0.761 178.021 177.300 -0.067 0.000 1.188 272 P CA 0.836 63.856 63.100 -0.133 0.000 0.794 272 P CB 0.075 31.558 31.700 -0.362 0.000 0.937 273 G N 0.594 109.339 108.800 -0.092 0.000 2.698 273 G HA2 -0.259 3.703 3.960 0.002 0.000 0.225 273 G HA3 -0.259 3.703 3.960 0.002 0.000 0.225 273 G C -0.066 174.757 174.900 -0.129 0.000 1.345 273 G CA -0.298 44.665 45.100 -0.228 0.000 0.871 273 G HN 0.043 nan 8.290 nan 0.000 0.540 274 F N 0.953 120.939 119.950 0.059 0.000 2.776 274 F HA 0.470 4.998 4.527 0.002 0.000 0.300 274 F C 2.425 178.181 175.800 -0.073 0.000 1.116 274 F CA 1.104 59.023 58.000 -0.134 0.000 1.375 274 F CB 0.350 39.126 39.000 -0.374 0.000 1.109 274 F HN 0.695 nan 8.300 nan 0.000 0.585 275 A N -0.426 122.492 122.820 0.163 0.000 2.462 275 A HA 0.075 4.396 4.320 0.002 0.000 0.261 275 A C 1.398 179.060 177.584 0.130 0.000 1.323 275 A CA 0.088 52.187 52.037 0.103 0.000 0.913 275 A CB -1.260 17.787 19.000 0.078 0.000 1.028 275 A HN 0.546 nan 8.150 nan 0.000 0.511 276 H N -1.491 117.636 119.070 0.096 0.000 2.755 276 H HA 0.090 4.647 4.556 0.002 0.000 0.273 276 H C -0.036 175.344 175.328 0.087 0.000 1.055 276 H CA 0.831 56.923 56.048 0.075 0.000 1.191 276 H CB 0.290 30.083 29.762 0.053 0.000 1.536 276 H HN 0.485 nan 8.280 nan 0.000 0.529 277 D N 0.003 120.190 120.400 -0.354 0.000 2.500 277 D HA 0.153 4.794 4.640 0.002 0.000 0.217 277 D C 0.048 176.310 176.300 -0.063 0.000 1.159 277 D CA -0.195 53.692 54.000 -0.189 0.000 0.828 277 D CB 0.699 41.378 40.800 -0.201 0.000 1.039 277 D HN 0.422 nan 8.370 nan 0.000 0.512 278 E N -0.074 120.099 120.200 -0.045 0.000 2.408 278 E HA 0.375 4.726 4.350 0.002 0.000 0.275 278 E C -0.612 175.987 176.600 -0.001 0.000 0.935 278 E CA -0.946 55.442 56.400 -0.021 0.000 0.775 278 E CB 1.877 31.556 29.700 -0.036 0.000 1.277 278 E HN 0.109 nan 8.360 nan 0.000 0.455 279 T N -1.189 113.369 114.554 0.007 0.000 2.856 279 T HA -0.000 4.351 4.350 0.002 0.000 0.306 279 T C 1.079 175.789 174.700 0.016 0.000 1.062 279 T CA -0.226 61.885 62.100 0.019 0.000 1.083 279 T CB 0.862 69.744 68.868 0.023 0.000 0.984 279 T HN 0.435 nan 8.240 nan 0.000 0.542 280 Q N 0.765 120.581 119.800 0.027 0.000 2.135 280 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 280 Q C 2.154 178.170 176.000 0.027 0.000 0.981 280 Q CA 1.884 57.701 55.803 0.023 0.000 0.856 280 Q CB -0.156 28.604 28.738 0.036 0.000 0.902 280 Q HN 0.825 nan 8.270 nan 0.000 0.425 281 E N -0.307 119.921 120.200 0.047 0.000 2.274 281 E HA -0.095 4.256 4.350 0.002 0.000 0.194 281 E C 1.565 178.210 176.600 0.075 0.000 0.996 281 E CA 1.430 57.877 56.400 0.078 0.000 0.840 281 E CB 0.256 30.000 29.700 0.073 0.000 0.772 281 E HN 0.418 nan 8.360 nan 0.000 0.491 282 T N -2.236 112.337 114.554 0.033 0.000 3.040 282 T HA 0.172 4.523 4.350 0.002 0.000 0.266 282 T C 0.825 175.508 174.700 -0.028 0.000 1.005 282 T CA -0.538 61.574 62.100 0.019 0.000 0.906 282 T CB -0.216 68.661 68.868 0.015 0.000 1.082 282 T HN 0.021 nan 8.240 nan 0.000 0.531 283 M N 0.933 120.498 119.600 -0.059 0.000 2.251 283 M HA 0.506 4.987 4.480 0.002 0.000 0.343 283 M C 1.331 177.524 176.300 -0.178 0.000 1.245 283 M CA 1.206 56.437 55.300 -0.115 0.000 1.061 283 M CB -0.127 32.401 32.600 -0.120 0.000 1.723 283 M HN 0.347 nan 8.290 nan 0.000 0.449 284 G N 1.924 110.610 108.800 -0.191 0.000 2.195 284 G HA2 -0.224 3.738 3.960 0.002 0.000 0.224 284 G HA3 -0.224 3.738 3.960 0.002 0.000 0.224 284 G C 0.577 175.396 174.900 -0.136 0.000 0.990 284 G CA 0.354 45.323 45.100 -0.217 0.000 0.639 284 G HN 0.835 nan 8.290 nan 0.000 0.514 285 E N 0.022 120.170 120.200 -0.088 0.000 2.250 285 E HA 0.140 4.491 4.350 0.002 0.000 0.192 285 E C 1.022 177.590 176.600 -0.054 0.000 0.986 285 E CA 0.572 56.937 56.400 -0.057 0.000 0.849 285 E CB 0.203 29.890 29.700 -0.022 0.000 0.797 285 E HN 0.431 nan 8.360 nan 0.000 0.482 286 K N 0.842 121.218 120.400 -0.040 0.000 2.267 286 K HA 0.303 4.625 4.320 0.002 0.000 0.246 286 K C -0.992 175.614 176.600 0.009 0.000 0.954 286 K CA -1.012 55.266 56.287 -0.015 0.000 0.824 286 K CB 2.119 34.617 32.500 -0.004 0.000 1.167 286 K HN -0.116 nan 8.250 nan 0.000 0.431 287 L N 3.607 124.854 121.223 0.040 0.000 2.485 287 L HA 0.122 4.463 4.340 0.002 0.000 0.279 287 L C -0.822 176.095 176.870 0.078 0.000 1.124 287 L CA 0.485 55.379 54.840 0.090 0.000 0.888 287 L CB 0.090 42.217 42.059 0.113 0.000 1.217 287 L HN 0.462 nan 8.230 nan 0.000 0.464 288 M N 6.515 126.172 119.600 0.096 0.000 2.277 288 M HA 0.409 4.891 4.480 0.002 0.000 0.350 288 M C -0.553 175.821 176.300 0.124 0.000 1.180 288 M CA -0.305 55.060 55.300 0.108 0.000 1.103 288 M CB 1.144 33.832 32.600 0.147 0.000 1.577 288 M HN 0.439 nan 8.290 nan 0.000 0.459 289 L N 3.570 124.848 121.223 0.093 0.000 2.362 289 L HA 0.503 4.844 4.340 0.002 0.000 0.271 289 L C -2.086 174.807 176.870 0.040 0.000 1.002 289 L CA -1.972 52.918 54.840 0.083 0.000 0.818 289 L CB 2.029 44.146 42.059 0.097 0.000 1.298 289 L HN 0.404 nan 8.230 nan 0.000 0.420 290 P HA -0.074 nan 4.420 nan 0.000 0.262 290 P C 0.790 178.039 177.300 -0.084 0.000 1.182 290 P CA 0.108 63.129 63.100 -0.131 0.000 0.761 290 P CB 0.842 32.289 31.700 -0.421 0.000 0.795 291 V N 3.820 123.692 119.914 -0.070 0.000 2.453 291 V HA -0.299 3.822 4.120 0.002 0.000 0.252 291 V C 2.140 178.159 176.094 -0.125 0.000 1.068 291 V CA 2.240 64.500 62.300 -0.066 0.000 1.070 291 V CB -0.859 30.938 31.823 -0.043 0.000 0.664 291 V HN 0.657 nan 8.190 nan 0.000 0.461 292 Q N -0.850 118.808 119.800 -0.237 0.000 2.234 292 Q HA -0.247 4.094 4.340 0.002 0.000 0.206 292 Q C 1.650 177.434 176.000 -0.359 0.000 0.980 292 Q CA 2.151 57.744 55.803 -0.350 0.000 0.869 292 Q CB -0.803 27.645 28.738 -0.484 0.000 0.912 292 Q HN 0.771 nan 8.270 nan 0.000 0.436 293 Y N 0.588 120.881 120.300 -0.012 0.000 2.462 293 Y HA 0.186 4.737 4.550 0.002 0.000 0.261 293 Y C 2.052 177.932 175.900 -0.034 0.000 1.146 293 Y CA 0.030 58.142 58.100 0.020 0.000 1.283 293 Y CB 0.098 38.568 38.460 0.018 0.000 1.090 293 Y HN 0.102 nan 8.280 nan 0.000 0.526 294 E N 1.394 121.617 120.200 0.038 0.000 2.160 294 E HA -0.146 4.205 4.350 0.002 0.000 0.195 294 E C -0.890 175.677 176.600 -0.056 0.000 0.991 294 E CA 1.255 57.656 56.400 0.001 0.000 0.810 294 E CB -0.930 28.759 29.700 -0.018 0.000 0.742 294 E HN 0.269 nan 8.360 nan 0.000 0.466 295 P HA -0.034 nan 4.420 nan 0.000 0.242 295 P C -0.184 176.907 177.300 -0.349 0.000 1.197 295 P CA 0.968 63.899 63.100 -0.281 0.000 0.765 295 P CB 0.200 31.657 31.700 -0.405 0.000 0.936 296 H N -2.142 116.966 119.070 0.064 0.000 2.512 296 H HA 0.269 4.826 4.556 0.002 0.000 0.276 296 H C 1.629 176.976 175.328 0.031 0.000 1.126 296 H CA -0.209 55.870 56.048 0.050 0.000 1.060 296 H CB 0.161 29.965 29.762 0.071 0.000 1.646 296 H HN 0.098 nan 8.280 nan 0.000 0.571 297 R N 0.860 121.417 120.500 0.095 0.000 2.103 297 R HA -0.135 4.206 4.340 0.002 0.000 0.242 297 R C 1.291 177.620 176.300 0.047 0.000 1.142 297 R CA 2.073 58.211 56.100 0.062 0.000 0.960 297 R CB 0.121 30.445 30.300 0.039 0.000 0.858 297 R HN 0.085 nan 8.270 nan 0.000 0.439 298 T N 0.505 115.088 114.554 0.049 0.000 2.674 298 T HA -0.148 4.203 4.350 0.002 0.000 0.265 298 T C 1.684 176.400 174.700 0.027 0.000 1.039 298 T CA 1.314 63.435 62.100 0.035 0.000 1.150 298 T CB -0.260 68.628 68.868 0.035 0.000 0.864 298 T HN 0.228 nan 8.240 nan 0.000 0.427 299 Q N 0.595 120.420 119.800 0.042 0.000 2.112 299 Q HA -0.007 4.334 4.340 0.002 0.000 0.206 299 Q C 2.190 178.178 176.000 -0.020 0.000 0.987 299 Q CA 1.405 57.214 55.803 0.010 0.000 0.858 299 Q CB -0.636 28.107 28.738 0.008 0.000 0.905 299 Q HN 0.577 nan 8.270 nan 0.000 0.420 300 I N -0.209 120.355 120.570 -0.011 0.000 2.193 300 I HA -0.240 3.932 4.170 0.002 0.000 0.240 300 I C 2.044 178.122 176.117 -0.066 0.000 1.084 300 I CA 1.176 62.442 61.300 -0.057 0.000 1.365 300 I CB -0.227 37.745 38.000 -0.047 0.000 1.064 300 I HN 0.216 nan 8.210 nan 0.000 0.410 301 E N 0.534 120.716 120.200 -0.030 0.000 2.077 301 E HA -0.311 4.040 4.350 0.002 0.000 0.193 301 E C 2.082 178.671 176.600 -0.020 0.000 0.989 301 E CA 1.457 57.843 56.400 -0.023 0.000 0.800 301 E CB -0.151 29.552 29.700 0.006 0.000 0.746 301 E HN 0.542 nan 8.360 nan 0.000 0.452 302 Q N 0.192 119.984 119.800 -0.013 0.000 2.297 302 Q HA -0.103 4.238 4.340 0.002 0.000 0.208 302 Q C 1.786 177.775 176.000 -0.019 0.000 0.981 302 Q CA 1.884 57.682 55.803 -0.008 0.000 0.876 302 Q CB -0.403 28.332 28.738 -0.004 0.000 0.921 302 Q HN 0.181 nan 8.270 nan 0.000 0.446 303 G N 0.008 108.782 108.800 -0.044 0.000 2.838 303 G HA2 0.233 4.194 3.960 0.002 0.000 0.210 303 G HA3 0.233 4.194 3.960 0.002 0.000 0.210 303 G C 0.081 174.935 174.900 -0.077 0.000 1.153 303 G CA -0.369 44.696 45.100 -0.058 0.000 0.778 303 G HN 0.239 nan 8.290 nan 0.000 0.539 304 L N 1.339 122.500 121.223 -0.104 0.000 2.326 304 L HA 0.393 4.734 4.340 0.002 0.000 0.278 304 L C 0.059 176.947 176.870 0.031 0.000 1.092 304 L CA -0.715 54.020 54.840 -0.174 0.000 0.810 304 L CB 1.826 43.635 42.059 -0.418 0.000 1.153 304 L HN -0.053 nan 8.230 nan 0.000 0.439 305 L N 5.211 126.519 121.223 0.142 0.000 2.410 305 L HA 0.235 4.576 4.340 0.002 0.000 0.273 305 L C -1.773 175.343 176.870 0.410 0.000 1.152 305 L CA -1.645 53.334 54.840 0.231 0.000 0.855 305 L CB 0.425 42.561 42.059 0.127 0.000 1.129 305 L HN 0.388 nan 8.230 nan 0.000 0.463 306 P HA 0.240 nan 4.420 nan 0.000 0.275 306 P C -1.095 176.439 177.300 0.391 0.000 1.228 306 P CA -0.039 63.227 63.100 0.276 0.000 0.786 306 P CB 0.831 32.626 31.700 0.158 0.000 0.927 307 F N -1.383 118.649 119.950 0.136 0.000 2.693 307 F HA 0.656 5.184 4.527 0.002 0.000 0.309 307 F C -1.441 174.405 175.800 0.075 0.000 1.129 307 F CA -1.189 56.877 58.000 0.111 0.000 0.948 307 F CB 1.671 40.725 39.000 0.091 0.000 1.315 307 F HN 0.422 nan 8.300 nan 0.000 0.447 308 E N 1.240 121.521 120.200 0.135 0.000 2.317 308 E HA 0.645 4.996 4.350 0.002 0.000 0.270 308 E C -1.933 174.790 176.600 0.205 0.000 0.885 308 E CA -1.285 55.132 56.400 0.028 0.000 0.760 308 E CB 2.496 32.219 29.700 0.038 0.000 1.227 308 E HN 0.603 nan 8.360 nan 0.000 0.434 309 V N 3.335 123.349 119.914 0.168 0.000 2.439 309 V HA 0.259 4.380 4.120 0.002 0.000 0.271 309 V C 0.132 176.417 176.094 0.317 0.000 1.040 309 V CA 0.031 62.488 62.300 0.262 0.000 1.002 309 V CB -0.457 31.486 31.823 0.200 0.000 1.000 309 V HN 0.692 nan 8.190 nan 0.000 0.477 310 R N 3.114 123.836 120.500 0.371 0.000 2.673 310 R HA 0.635 4.976 4.340 0.002 0.000 0.281 310 R C -0.919 175.565 176.300 0.307 0.000 0.991 310 R CA -0.909 55.370 56.100 0.297 0.000 0.896 310 R CB 2.085 32.486 30.300 0.169 0.000 1.201 310 R HN 0.537 nan 8.270 nan 0.000 0.457 311 E N 2.664 122.884 120.200 0.032 0.000 2.360 311 E HA 0.175 4.527 4.350 0.002 0.000 0.269 311 E C -0.187 176.415 176.600 0.003 0.000 1.022 311 E CA -0.244 56.059 56.400 -0.162 0.000 0.887 311 E CB 0.985 30.435 29.700 -0.418 0.000 0.990 311 E HN 0.317 nan 8.360 nan 0.000 0.426 312 L N 0.000 121.261 121.223 0.064 0.000 2.949 312 L HA 0.000 4.341 4.340 0.002 0.000 0.249 312 L CA 0.000 54.927 54.840 0.145 0.000 0.813 312 L CB 0.000 42.187 42.059 0.214 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502