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 3ck6_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFXIEHWDFS TPXATQETTT AEHIQPNHWY HCERLHPDIR GWLEDNHVPR DATA SEQUENCE ATVDHLLADE SRPSFHPLDD DNFXLILRGI NXNENASPED XLSIRILYFQ DATA SEQUENCE GALISTRKIP SRAIXEIRQA LAEHKGPKSL ASLLNQIIEG LNGKIDLYLD DATA SEQUENCE TIEETLNEFD VNDESTYNHI AAQKALISIK RFIRPQQYAI RDLIESESEL DATA SEQUENCE VTSRPHQYRF AHNNITRINE TIEFYLGEVA LFQDEIKHNR DEK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.432 174.900 -0.780 0.000 0.946 2 G CA 0.000 44.803 45.100 -0.496 0.000 0.502 6 E N 0.180 120.299 120.200 -0.134 0.000 2.390 6 E HA 0.393 4.742 4.350 -0.001 0.000 0.280 6 E C -1.570 174.930 176.600 -0.166 0.000 0.992 6 E CA -0.617 55.697 56.400 -0.144 0.000 0.790 6 E CB 2.436 32.117 29.700 -0.031 0.000 1.248 6 E HN 0.230 nan 8.360 nan 0.000 0.447 7 H N 2.522 121.365 119.070 -0.377 0.000 2.934 7 H HA 0.367 4.923 4.556 -0.001 0.000 0.340 7 H C -1.799 173.246 175.328 -0.471 0.000 1.008 7 H CA -0.765 55.084 56.048 -0.331 0.000 1.317 7 H CB 0.831 30.475 29.762 -0.196 0.000 1.670 7 H HN 0.409 nan 8.280 nan 0.000 0.516 8 W N 3.398 124.701 121.300 0.005 0.000 2.761 8 W HA 0.234 4.893 4.660 -0.001 0.000 0.340 8 W C -0.719 175.656 176.519 -0.240 0.000 1.072 8 W CA -0.617 56.645 57.345 -0.138 0.000 1.215 8 W CB 1.642 31.122 29.460 0.032 0.000 1.420 8 W HN 0.529 nan 8.180 nan 0.000 0.519 9 D N 1.508 121.736 120.400 -0.287 0.000 2.349 9 D HA 0.265 4.905 4.640 -0.001 0.000 0.232 9 D C -0.683 175.406 176.300 -0.351 0.000 1.071 9 D CA -0.537 53.149 54.000 -0.522 0.000 0.832 9 D CB 0.678 41.123 40.800 -0.592 0.000 1.086 9 D HN 0.213 nan 8.370 nan 0.000 0.504 10 F N 1.943 121.879 119.950 -0.024 0.000 2.750 10 F HA 0.158 4.684 4.527 -0.001 0.000 0.297 10 F C 2.146 177.979 175.800 0.056 0.000 1.138 10 F CA -0.293 57.741 58.000 0.056 0.000 1.346 10 F CB 0.373 39.427 39.000 0.090 0.000 0.965 10 F HN 0.266 nan 8.300 nan 0.000 0.514 11 S N -0.595 115.184 115.700 0.130 0.000 2.399 11 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 11 S C 1.284 175.947 174.600 0.105 0.000 1.022 11 S CA 1.528 59.808 58.200 0.133 0.000 0.983 11 S CB -0.306 62.962 63.200 0.113 0.000 0.803 11 S HN 0.525 nan 8.310 nan 0.000 0.480 12 T N -0.390 114.207 114.554 0.071 0.000 2.940 12 T HA 0.647 4.996 4.350 -0.001 0.000 0.288 12 T C -3.081 171.662 174.700 0.072 0.000 1.045 12 T CA -2.197 59.939 62.100 0.060 0.000 1.018 12 T CB 1.402 70.289 68.868 0.031 0.000 1.151 12 T HN -0.161 nan 8.240 nan 0.000 0.529 16 T N 0.809 115.400 114.554 0.060 0.000 2.823 16 T HA 0.568 4.917 4.350 -0.001 0.000 0.279 16 T C -0.145 174.422 174.700 -0.223 0.000 0.998 16 T CA -0.230 61.890 62.100 0.033 0.000 0.994 16 T CB 1.111 69.936 68.868 -0.073 0.000 0.960 16 T HN 0.858 nan 8.240 nan 0.000 0.448 17 Q N 3.139 122.571 119.800 -0.613 0.000 2.304 17 Q HA 0.299 4.638 4.340 -0.001 0.000 0.260 17 Q C -0.374 175.209 176.000 -0.694 0.000 0.965 17 Q CA -0.232 54.842 55.803 -1.216 0.000 0.898 17 Q CB 0.515 28.440 28.738 -1.355 0.000 1.196 17 Q HN 0.582 nan 8.270 nan 0.000 0.402 18 E N 1.891 121.633 120.200 -0.763 0.000 2.316 18 E HA 0.214 4.563 4.350 -0.001 0.000 0.258 18 E C -0.758 175.626 176.600 -0.361 0.000 0.952 18 E CA -0.700 55.353 56.400 -0.578 0.000 0.818 18 E CB 1.512 30.668 29.700 -0.906 0.000 1.260 18 E HN 0.689 nan 8.360 nan 0.000 0.416 19 T N -0.347 114.123 114.554 -0.140 0.000 2.946 19 T HA -0.037 4.313 4.350 -0.001 0.000 0.311 19 T C 1.000 175.724 174.700 0.040 0.000 1.063 19 T CA 0.522 62.595 62.100 -0.045 0.000 1.139 19 T CB 0.218 69.081 68.868 -0.009 0.000 0.994 19 T HN 0.349 nan 8.240 nan 0.000 0.547 20 T N 2.707 117.210 114.554 -0.085 0.000 3.160 20 T HA 0.071 4.420 4.350 -0.001 0.000 0.257 20 T C 1.032 175.582 174.700 -0.250 0.000 1.147 20 T CA 1.069 63.065 62.100 -0.173 0.000 1.064 20 T CB -0.436 68.296 68.868 -0.227 0.000 0.949 20 T HN 0.842 nan 8.240 nan 0.000 0.526 21 T N 0.030 114.496 114.554 -0.146 0.000 3.390 21 T HA 0.728 5.077 4.350 -0.001 0.000 0.315 21 T C -0.240 174.426 174.700 -0.057 0.000 1.799 21 T CA -0.726 61.279 62.100 -0.159 0.000 1.553 21 T CB 0.621 69.415 68.868 -0.124 0.000 1.002 21 T HN 0.104 nan 8.240 nan 0.000 0.715 22 A N 1.611 124.408 122.820 -0.038 0.000 2.322 22 A HA 0.511 4.830 4.320 -0.001 0.000 0.327 22 A C 0.985 178.644 177.584 0.125 0.000 1.394 22 A CA -0.769 51.323 52.037 0.091 0.000 0.921 22 A CB 0.315 19.451 19.000 0.227 0.000 1.153 22 A HN 0.696 nan 8.150 nan 0.000 0.523 23 E N 0.945 121.165 120.200 0.034 0.000 2.208 23 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 23 E C -0.377 176.134 176.600 -0.148 0.000 0.988 23 E CA 0.960 57.350 56.400 -0.016 0.000 0.828 23 E CB -0.005 29.518 29.700 -0.295 0.000 0.763 23 E HN 0.896 nan 8.360 nan 0.000 0.478 24 H N -0.139 119.005 119.070 0.123 0.000 2.466 24 H HA 0.292 4.847 4.556 -0.001 0.000 0.338 24 H C -0.157 175.154 175.328 -0.028 0.000 1.091 24 H CA -0.990 55.053 56.048 -0.009 0.000 1.207 24 H CB 1.336 31.099 29.762 0.001 0.000 1.466 24 H HN 0.039 nan 8.280 nan 0.000 0.493 25 I N 0.389 120.927 120.570 -0.052 0.000 2.529 25 I HA 0.241 4.410 4.170 -0.001 0.000 0.284 25 I C -0.586 175.583 176.117 0.087 0.000 1.082 25 I CA -0.270 60.988 61.300 -0.071 0.000 1.406 25 I CB 0.788 38.661 38.000 -0.213 0.000 1.405 25 I HN 0.497 nan 8.210 nan 0.000 0.548 26 Q N 6.531 126.430 119.800 0.165 0.000 2.342 26 Q HA 0.506 4.846 4.340 -0.001 0.000 0.267 26 Q C -2.486 173.629 176.000 0.192 0.000 1.038 26 Q CA -2.194 53.623 55.803 0.023 0.000 0.832 26 Q CB 1.809 30.338 28.738 -0.348 0.000 1.323 26 Q HN 0.512 nan 8.270 nan 0.000 0.448 27 P HA -0.134 nan 4.420 nan 0.000 0.265 27 P C -0.661 176.880 177.300 0.402 0.000 1.187 27 P CA 0.763 64.001 63.100 0.231 0.000 0.766 27 P CB 0.298 32.082 31.700 0.140 0.000 0.820 28 N N -1.793 117.148 118.700 0.400 0.000 2.878 28 N HA -0.200 4.539 4.740 -0.001 0.000 0.247 28 N C -0.414 175.411 175.510 0.526 0.000 1.021 28 N CA 0.786 54.090 53.050 0.423 0.000 0.873 28 N CB -1.601 37.088 38.487 0.337 0.000 1.128 28 N HN 0.630 nan 8.380 nan 0.000 0.571 29 H N -1.337 117.969 119.070 0.393 0.000 2.502 29 H HA 0.540 5.095 4.556 -0.001 0.000 0.338 29 H C -0.665 174.893 175.328 0.382 0.000 1.155 29 H CA -0.268 55.993 56.048 0.356 0.000 1.237 29 H CB 0.575 30.443 29.762 0.177 0.000 1.534 29 H HN 0.242 nan 8.280 nan 0.000 0.523 30 W N 4.278 125.751 121.300 0.288 0.000 2.475 30 W HA 0.387 5.047 4.660 -0.001 0.000 0.317 30 W C -1.825 174.743 176.519 0.082 0.000 1.046 30 W CA -1.344 56.170 57.345 0.283 0.000 1.215 30 W CB 0.377 30.119 29.460 0.470 0.000 1.335 30 W HN 0.462 nan 8.180 nan 0.000 0.471 31 Y N 5.595 126.056 120.300 0.269 0.000 2.331 31 Y HA 0.295 4.844 4.550 -0.000 0.000 0.334 31 Y C -0.356 175.480 175.900 -0.107 0.000 0.960 31 Y CA -0.910 57.191 58.100 0.001 0.000 1.130 31 Y CB 1.354 39.926 38.460 0.187 0.000 1.164 31 Y HN 0.429 nan 8.280 nan 0.000 0.458 32 H N 2.509 121.385 119.070 -0.323 0.000 2.539 32 H HA 0.740 5.295 4.556 -0.001 0.000 0.332 32 H C -1.390 173.891 175.328 -0.078 0.000 1.031 32 H CA -1.004 54.921 56.048 -0.205 0.000 1.206 32 H CB 0.743 30.221 29.762 -0.473 0.000 1.446 32 H HN 0.812 nan 8.280 nan 0.000 0.496 33 C N 3.726 122.812 119.300 -0.357 0.000 2.889 33 C HA 0.369 4.828 4.460 -0.001 0.000 0.307 33 C C -0.576 174.305 174.990 -0.180 0.000 1.251 33 C CA -1.050 57.868 59.018 -0.166 0.000 1.593 33 C CB 2.045 29.832 27.740 0.079 0.000 2.104 33 C HN 0.744 nan 8.230 nan 0.000 0.476 34 E N 1.098 121.264 120.200 -0.057 0.000 2.105 34 E HA 0.120 4.470 4.350 -0.001 0.000 0.285 34 E C 0.744 177.371 176.600 0.045 0.000 1.055 34 E CA -0.041 56.356 56.400 -0.005 0.000 0.843 34 E CB 0.876 30.605 29.700 0.049 0.000 1.067 34 E HN 0.571 nan 8.360 nan 0.000 0.398 35 R N 3.245 123.755 120.500 0.017 0.000 2.120 35 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 35 R C 1.605 177.917 176.300 0.019 0.000 1.123 35 R CA 0.997 57.106 56.100 0.015 0.000 0.975 35 R CB 0.149 30.454 30.300 0.008 0.000 0.866 35 R HN 0.444 nan 8.270 nan 0.000 0.446 36 L N 0.089 121.331 121.223 0.031 0.000 2.591 36 L HA 0.039 4.378 4.340 -0.001 0.000 0.228 36 L C 0.829 177.716 176.870 0.028 0.000 1.133 36 L CA -0.176 54.674 54.840 0.018 0.000 0.880 36 L CB -0.395 41.668 42.059 0.006 0.000 1.033 36 L HN 0.261 nan 8.230 nan 0.000 0.450 37 H N 3.215 122.280 119.070 -0.010 0.000 2.848 37 H HA 0.065 4.620 4.556 -0.001 0.000 0.317 37 H C -1.488 173.825 175.328 -0.025 0.000 1.046 37 H CA -1.398 54.654 56.048 0.007 0.000 1.470 37 H CB 1.725 31.532 29.762 0.074 0.000 1.483 37 H HN -0.055 nan 8.280 nan 0.000 0.548 38 P HA -0.111 nan 4.420 nan 0.000 0.222 38 P C 0.536 177.843 177.300 0.013 0.000 1.147 38 P CA 0.861 63.899 63.100 -0.102 0.000 0.790 38 P CB 0.505 32.109 31.700 -0.159 0.000 0.780 39 D N -0.750 119.792 120.400 0.236 0.000 2.347 39 D HA 0.026 4.665 4.640 -0.001 0.000 0.213 39 D C 1.863 177.990 176.300 -0.288 0.000 0.985 39 D CA 0.049 54.121 54.000 0.121 0.000 0.879 39 D CB -0.248 40.765 40.800 0.355 0.000 0.919 39 D HN 0.225 nan 8.370 nan 0.000 0.526 40 I N 0.899 121.217 120.570 -0.419 0.000 2.179 40 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 40 I C 2.517 178.442 176.117 -0.320 0.000 1.088 40 I CA 0.978 61.845 61.300 -0.722 0.000 1.357 40 I CB 0.142 37.871 38.000 -0.452 0.000 1.051 40 I HN -0.133 nan 8.210 nan 0.000 0.409 41 R N 0.651 121.042 120.500 -0.181 0.000 2.094 41 R HA -0.197 4.143 4.340 -0.001 0.000 0.239 41 R C 2.249 178.474 176.300 -0.125 0.000 1.137 41 R CA 2.043 58.065 56.100 -0.129 0.000 0.943 41 R CB -0.874 29.370 30.300 -0.093 0.000 0.850 41 R HN 0.497 nan 8.270 nan 0.000 0.433 42 G N -0.035 108.706 108.800 -0.098 0.000 2.440 42 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 42 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 42 G C 1.163 176.027 174.900 -0.060 0.000 1.154 42 G CA 0.775 45.834 45.100 -0.067 0.000 0.767 42 G HN 0.639 nan 8.290 nan 0.000 0.552 43 W N 1.183 122.315 121.300 -0.280 0.000 2.358 43 W HA 0.042 4.701 4.660 -0.002 0.000 0.303 43 W C 2.313 178.671 176.519 -0.269 0.000 1.208 43 W CA 1.198 58.385 57.345 -0.263 0.000 1.274 43 W CB -0.314 28.937 29.460 -0.348 0.000 1.138 43 W HN 0.134 nan 8.180 nan 0.000 0.515 44 L N 0.332 121.383 121.223 -0.287 0.000 2.017 44 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 44 L C 2.495 179.097 176.870 -0.448 0.000 1.073 44 L CA 1.870 56.416 54.840 -0.490 0.000 0.745 44 L CB -0.918 40.956 42.059 -0.308 0.000 0.894 44 L HN 0.007 nan 8.230 nan 0.000 0.432 45 E N -0.054 119.968 120.200 -0.297 0.000 2.072 45 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 45 E C 1.741 178.173 176.600 -0.279 0.000 0.985 45 E CA 1.218 57.476 56.400 -0.237 0.000 0.801 45 E CB -0.077 29.533 29.700 -0.150 0.000 0.750 45 E HN 0.438 nan 8.360 nan 0.000 0.452 46 D N 0.684 120.910 120.400 -0.290 0.000 2.182 46 D HA -0.119 4.521 4.640 -0.001 0.000 0.201 46 D C 1.166 177.130 176.300 -0.559 0.000 0.986 46 D CA 0.796 54.596 54.000 -0.333 0.000 0.847 46 D CB -0.242 40.428 40.800 -0.217 0.000 0.942 46 D HN 0.082 nan 8.370 nan 0.000 0.467 47 N N -0.071 118.290 118.700 -0.565 0.000 2.370 47 N HA -0.028 4.711 4.740 -0.001 0.000 0.198 47 N C -0.462 174.875 175.510 -0.289 0.000 1.156 47 N CA 0.146 52.888 53.050 -0.512 0.000 0.839 47 N CB 0.100 38.209 38.487 -0.630 0.000 0.989 47 N HN 0.387 nan 8.380 nan 0.000 0.468 48 H N -2.652 116.352 119.070 -0.110 0.000 3.022 48 H HA -0.115 4.440 4.556 -0.002 0.000 0.258 48 H C -0.321 174.979 175.328 -0.048 0.000 1.212 48 H CA 0.021 56.056 56.048 -0.022 0.000 1.126 48 H CB -1.883 27.918 29.762 0.066 0.000 1.267 48 H HN -0.070 nan 8.280 nan 0.000 0.345 49 V N 1.748 121.470 119.914 -0.320 0.000 2.521 49 V HA 0.127 4.247 4.120 -0.001 0.000 0.286 49 V C -1.496 174.458 176.094 -0.233 0.000 1.034 49 V CA -1.129 60.832 62.300 -0.565 0.000 1.045 49 V CB 0.619 31.963 31.823 -0.798 0.000 0.974 49 V HN 0.036 nan 8.190 nan 0.000 0.480 50 P HA 0.100 nan 4.420 nan 0.000 0.267 50 P C 0.800 178.046 177.300 -0.091 0.000 1.200 50 P CA -0.140 62.921 63.100 -0.064 0.000 0.772 50 P CB 0.576 32.260 31.700 -0.027 0.000 0.855 51 R N 3.366 123.826 120.500 -0.067 0.000 2.103 51 R HA -0.228 4.111 4.340 -0.001 0.000 0.242 51 R C 1.836 178.104 176.300 -0.055 0.000 1.142 51 R CA 2.206 58.268 56.100 -0.064 0.000 0.960 51 R CB -0.902 29.370 30.300 -0.046 0.000 0.858 51 R HN 0.542 nan 8.270 nan 0.000 0.439 52 A N -0.322 122.471 122.820 -0.044 0.000 1.972 52 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 52 A C 2.132 179.691 177.584 -0.042 0.000 1.169 52 A CA 1.894 53.910 52.037 -0.036 0.000 0.635 52 A CB -0.707 18.272 19.000 -0.036 0.000 0.810 52 A HN 0.494 nan 8.150 nan 0.000 0.446 53 T N -0.279 114.236 114.554 -0.066 0.000 2.737 53 T HA -0.111 4.238 4.350 -0.001 0.000 0.265 53 T C 1.900 176.558 174.700 -0.070 0.000 1.038 53 T CA 1.591 63.643 62.100 -0.081 0.000 1.144 53 T CB -0.443 68.359 68.868 -0.110 0.000 0.866 53 T HN 0.172 nan 8.240 nan 0.000 0.434 54 V N 2.218 122.074 119.914 -0.096 0.000 2.332 54 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 54 V C 2.388 178.453 176.094 -0.048 0.000 1.055 54 V CA 1.759 64.003 62.300 -0.093 0.000 1.038 54 V CB -0.670 31.082 31.823 -0.119 0.000 0.651 54 V HN 0.404 nan 8.190 nan 0.000 0.450 55 D N -1.021 119.361 120.400 -0.028 0.000 2.116 55 D HA -0.207 4.433 4.640 -0.001 0.000 0.193 55 D C 2.125 178.440 176.300 0.025 0.000 0.998 55 D CA 1.681 55.679 54.000 -0.003 0.000 0.836 55 D CB -0.386 40.420 40.800 0.009 0.000 0.951 55 D HN 0.550 nan 8.370 nan 0.000 0.449 56 H N -0.300 118.724 119.070 -0.077 0.000 2.395 56 H HA -0.045 4.510 4.556 -0.002 0.000 0.299 56 H C 2.212 177.495 175.328 -0.074 0.000 1.070 56 H CA 0.525 56.522 56.048 -0.085 0.000 1.356 56 H CB 0.003 29.677 29.762 -0.148 0.000 1.401 56 H HN 0.038 nan 8.280 nan 0.000 0.524 57 L N 0.931 122.148 121.223 -0.010 0.000 2.079 57 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 57 L C 1.868 178.709 176.870 -0.050 0.000 1.081 57 L CA 1.417 56.238 54.840 -0.033 0.000 0.752 57 L CB -0.242 41.803 42.059 -0.023 0.000 0.896 57 L HN 0.233 nan 8.230 nan 0.000 0.433 58 L N -0.916 120.275 121.223 -0.053 0.000 2.640 58 L HA 0.338 4.677 4.340 -0.001 0.000 0.230 58 L C 1.030 177.867 176.870 -0.055 0.000 1.123 58 L CA -0.220 54.592 54.840 -0.047 0.000 0.900 58 L CB -0.546 41.487 42.059 -0.043 0.000 1.146 58 L HN 0.145 nan 8.230 nan 0.000 0.484 59 A N 0.497 123.268 122.820 -0.083 0.000 2.466 59 A HA -0.064 4.256 4.320 -0.001 0.000 0.238 59 A C 1.095 178.641 177.584 -0.063 0.000 1.074 59 A CA 0.198 52.188 52.037 -0.078 0.000 0.774 59 A CB 0.317 19.242 19.000 -0.126 0.000 1.015 59 A HN 0.308 nan 8.150 nan 0.000 0.498 60 D N 0.349 120.726 120.400 -0.039 0.000 2.092 60 D HA -0.099 4.541 4.640 -0.001 0.000 0.193 60 D C 0.372 176.657 176.300 -0.024 0.000 0.994 60 D CA 1.806 55.792 54.000 -0.024 0.000 0.828 60 D CB 0.088 40.882 40.800 -0.010 0.000 0.963 60 D HN 0.677 nan 8.370 nan 0.000 0.450 61 E N -0.900 119.288 120.200 -0.021 0.000 2.242 61 E HA 0.551 4.900 4.350 -0.001 0.000 0.275 61 E C -0.736 175.845 176.600 -0.031 0.000 1.002 61 E CA -0.538 55.861 56.400 -0.000 0.000 0.841 61 E CB 1.842 31.561 29.700 0.032 0.000 1.109 61 E HN 0.231 nan 8.360 nan 0.000 0.394 62 S N 1.737 117.438 115.700 0.001 0.000 2.596 62 S HA 0.740 5.209 4.470 -0.001 0.000 0.270 62 S C -1.121 173.541 174.600 0.103 0.000 1.155 62 S CA -1.316 56.881 58.200 -0.005 0.000 0.827 62 S CB 1.612 64.776 63.200 -0.059 0.000 1.130 62 S HN 0.566 nan 8.310 nan 0.000 0.467 63 R N -0.877 119.712 120.500 0.148 0.000 2.744 63 R HA 0.734 5.074 4.340 -0.001 0.000 0.279 63 R C -3.482 172.936 176.300 0.198 0.000 0.977 63 R CA -2.173 54.073 56.100 0.242 0.000 0.906 63 R CB 0.830 31.294 30.300 0.273 0.000 1.197 63 R HN 0.316 nan 8.270 nan 0.000 0.463 64 P HA 0.025 nan 4.420 nan 0.000 0.264 64 P C -1.060 176.359 177.300 0.199 0.000 1.183 64 P CA 0.338 63.543 63.100 0.176 0.000 0.763 64 P CB 0.835 32.630 31.700 0.158 0.000 0.807 65 S N 1.574 117.399 115.700 0.207 0.000 2.586 65 S HA 0.588 5.058 4.470 -0.001 0.000 0.277 65 S C -1.706 173.004 174.600 0.184 0.000 1.131 65 S CA -0.912 57.385 58.200 0.161 0.000 0.848 65 S CB 0.589 63.876 63.200 0.145 0.000 1.091 65 S HN 0.258 nan 8.310 nan 0.000 0.453 66 F N 2.378 122.267 119.950 -0.101 0.000 2.482 66 F HA 0.640 5.167 4.527 -0.000 0.000 0.331 66 F C -0.563 175.100 175.800 -0.229 0.000 1.115 66 F CA -0.301 57.659 58.000 -0.067 0.000 0.955 66 F CB 1.370 40.314 39.000 -0.093 0.000 1.136 66 F HN 0.773 nan 8.300 nan 0.000 0.452 67 H N 6.385 125.015 119.070 -0.733 0.000 2.860 67 H HA 0.280 4.836 4.556 -0.001 0.000 0.312 67 H C -2.602 172.333 175.328 -0.655 0.000 0.995 67 H CA -1.723 54.042 56.048 -0.472 0.000 1.311 67 H CB 1.494 31.146 29.762 -0.183 0.000 1.478 67 H HN 0.379 nan 8.280 nan 0.000 0.508 68 P HA 0.121 nan 4.420 nan 0.000 0.276 68 P C 0.084 177.405 177.300 0.035 0.000 1.235 68 P CA -0.021 63.041 63.100 -0.063 0.000 0.772 68 P CB 1.446 33.231 31.700 0.143 0.000 0.871 69 L N 1.984 123.261 121.223 0.090 0.000 2.849 69 L HA 0.403 4.742 4.340 -0.001 0.000 0.230 69 L C 0.402 177.318 176.870 0.078 0.000 1.589 69 L CA -1.043 53.846 54.840 0.081 0.000 1.664 69 L CB -0.191 41.927 42.059 0.099 0.000 2.392 69 L HN 0.231 nan 8.230 nan 0.000 0.586 70 D N -0.792 119.646 120.400 0.064 0.000 2.362 70 D HA 0.078 4.717 4.640 -0.001 0.000 0.242 70 D C -0.713 175.592 176.300 0.008 0.000 1.132 70 D CA -0.350 53.668 54.000 0.031 0.000 0.907 70 D CB 0.035 40.844 40.800 0.015 0.000 1.195 70 D HN 0.333 nan 8.370 nan 0.000 0.429 71 D N 1.919 122.319 120.400 0.001 0.000 2.980 71 D HA -0.183 4.456 4.640 -0.001 0.000 0.218 71 D C -0.300 175.985 176.300 -0.025 0.000 1.225 71 D CA 0.923 54.908 54.000 -0.025 0.000 0.804 71 D CB -0.560 40.192 40.800 -0.079 0.000 0.906 71 D HN 0.578 nan 8.370 nan 0.000 0.396 72 D N -2.032 118.404 120.400 0.059 0.000 2.880 72 D HA -0.195 4.444 4.640 -0.001 0.000 0.198 72 D C 0.257 176.654 176.300 0.162 0.000 1.059 72 D CA 1.193 55.276 54.000 0.137 0.000 1.019 72 D CB -0.919 39.934 40.800 0.088 0.000 1.112 72 D HN 0.465 nan 8.370 nan 0.000 0.424 73 N N 0.519 119.245 118.700 0.043 0.000 2.513 73 N HA 0.556 5.296 4.740 -0.001 0.000 0.274 73 N C 0.293 175.930 175.510 0.212 0.000 1.189 73 N CA 0.089 53.147 53.050 0.014 0.000 0.975 73 N CB 0.599 39.083 38.487 -0.004 0.000 1.157 73 N HN 0.287 nan 8.380 nan 0.000 0.465 77 I N 5.616 126.355 120.570 0.282 0.000 2.406 77 I HA 0.624 4.794 4.170 -0.001 0.000 0.290 77 I C -0.804 175.412 176.117 0.164 0.000 0.999 77 I CA -0.454 60.967 61.300 0.202 0.000 1.124 77 I CB 1.664 39.777 38.000 0.188 0.000 1.289 77 I HN 0.465 nan 8.210 nan 0.000 0.441 78 L N 5.740 127.035 121.223 0.120 0.000 2.350 78 L HA 0.652 4.991 4.340 -0.001 0.000 0.260 78 L C -0.379 176.505 176.870 0.024 0.000 1.015 78 L CA -0.964 53.928 54.840 0.086 0.000 0.821 78 L CB 2.000 44.118 42.059 0.099 0.000 1.370 78 L HN 0.452 nan 8.230 nan 0.000 0.416 79 R N 0.295 120.794 120.500 -0.001 0.000 2.668 79 R HA 0.783 5.122 4.340 -0.001 0.000 0.279 79 R C -0.446 175.845 176.300 -0.015 0.000 0.976 79 R CA -0.730 55.330 56.100 -0.066 0.000 0.978 79 R CB 2.115 32.324 30.300 -0.151 0.000 1.133 79 R HN 0.847 nan 8.270 nan 0.000 0.484 80 G N 1.130 109.912 108.800 -0.030 0.000 2.612 80 G HA2 0.503 4.462 3.960 -0.001 0.000 0.298 80 G HA3 0.503 4.462 3.960 -0.001 0.000 0.298 80 G C -0.418 174.464 174.900 -0.031 0.000 1.336 80 G CA -0.787 44.308 45.100 -0.009 0.000 0.953 80 G HN 0.421 nan 8.290 nan 0.000 0.482 81 I N 0.142 120.689 120.570 -0.038 0.000 2.779 81 I HA 0.303 4.472 4.170 -0.001 0.000 0.285 81 I C 0.548 176.610 176.117 -0.092 0.000 1.134 81 I CA -1.025 60.210 61.300 -0.109 0.000 1.398 81 I CB 0.342 38.216 38.000 -0.209 0.000 1.404 81 I HN 0.360 nan 8.210 nan 0.000 0.587 85 E N 1.486 121.697 120.200 0.018 0.000 2.480 85 E HA 0.030 4.379 4.350 -0.001 0.000 0.258 85 E C 0.269 176.879 176.600 0.018 0.000 0.984 85 E CA 0.618 57.029 56.400 0.019 0.000 0.930 85 E CB 0.017 29.728 29.700 0.019 0.000 0.936 85 E HN 0.460 nan 8.360 nan 0.000 0.466 86 N N -0.281 118.431 118.700 0.020 0.000 2.863 86 N HA -0.223 4.516 4.740 -0.001 0.000 0.245 86 N C -0.377 175.143 175.510 0.017 0.000 1.001 86 N CA 1.215 54.276 53.050 0.020 0.000 0.901 86 N CB -1.173 37.325 38.487 0.017 0.000 1.124 86 N HN 0.540 nan 8.380 nan 0.000 0.582 87 A N -0.146 122.683 122.820 0.013 0.000 2.304 87 A HA 0.595 4.914 4.320 -0.001 0.000 0.271 87 A C 0.525 178.113 177.584 0.006 0.000 1.091 87 A CA -0.035 52.007 52.037 0.007 0.000 0.812 87 A CB 0.552 19.552 19.000 -0.001 0.000 1.056 87 A HN 0.150 nan 8.150 nan 0.000 0.489 88 S N 2.488 118.190 115.700 0.003 0.000 2.481 88 S HA 0.264 4.733 4.470 -0.001 0.000 0.276 88 S C -1.679 172.893 174.600 -0.047 0.000 1.247 88 S CA -0.717 57.483 58.200 -0.001 0.000 1.053 88 S CB 0.818 64.026 63.200 0.013 0.000 0.925 88 S HN 0.533 nan 8.310 nan 0.000 0.491 89 P HA -0.208 nan 4.420 nan 0.000 0.216 89 P C 1.501 178.634 177.300 -0.278 0.000 1.154 89 P CA 1.034 63.960 63.100 -0.290 0.000 0.865 89 P CB 0.096 31.434 31.700 -0.603 0.000 0.789 90 E N -0.396 119.709 120.200 -0.157 0.000 2.482 90 E HA -0.078 4.271 4.350 -0.001 0.000 0.196 90 E C 0.493 177.105 176.600 0.019 0.000 1.047 90 E CA 0.413 56.783 56.400 -0.049 0.000 0.869 90 E CB -0.685 29.036 29.700 0.036 0.000 0.836 90 E HN 0.232 nan 8.360 nan 0.000 0.520 94 S N 2.286 117.935 115.700 -0.085 0.000 2.449 94 S HA 0.862 5.331 4.470 -0.001 0.000 0.310 94 S C -0.717 173.887 174.600 0.007 0.000 1.096 94 S CA -0.571 57.582 58.200 -0.078 0.000 1.095 94 S CB 0.662 63.794 63.200 -0.113 0.000 1.007 94 S HN 0.580 nan 8.310 nan 0.000 0.474 95 I N 5.478 126.076 120.570 0.047 0.000 2.339 95 I HA 0.453 4.622 4.170 -0.001 0.000 0.290 95 I C 0.223 176.417 176.117 0.129 0.000 0.994 95 I CA -0.428 60.941 61.300 0.114 0.000 1.191 95 I CB 1.414 39.503 38.000 0.149 0.000 1.343 95 I HN 0.663 nan 8.210 nan 0.000 0.458 96 R N 7.074 127.659 120.500 0.141 0.000 2.437 96 R HA 0.730 5.069 4.340 -0.001 0.000 0.310 96 R C -0.898 175.520 176.300 0.196 0.000 0.955 96 R CA -0.719 55.468 56.100 0.146 0.000 0.851 96 R CB 2.271 32.623 30.300 0.088 0.000 1.161 96 R HN 0.475 nan 8.270 nan 0.000 0.446 97 I N 3.967 124.676 120.570 0.231 0.000 2.465 97 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 97 I C -0.418 175.845 176.117 0.243 0.000 1.014 97 I CA -0.788 60.677 61.300 0.274 0.000 1.093 97 I CB 1.969 40.157 38.000 0.314 0.000 1.267 97 I HN 0.349 nan 8.210 nan 0.000 0.431 98 L N 5.856 127.203 121.223 0.207 0.000 2.296 98 L HA 0.382 4.721 4.340 -0.001 0.000 0.286 98 L C -1.166 175.778 176.870 0.124 0.000 1.023 98 L CA -0.816 54.101 54.840 0.129 0.000 0.812 98 L CB 1.524 43.630 42.059 0.079 0.000 1.223 98 L HN 0.483 nan 8.230 nan 0.000 0.421 99 Y N 4.751 124.853 120.300 -0.331 0.000 2.385 99 Y HA 0.412 4.961 4.550 -0.001 0.000 0.341 99 Y C -1.347 174.473 175.900 -0.134 0.000 0.965 99 Y CA -0.978 56.883 58.100 -0.399 0.000 1.180 99 Y CB 0.734 38.515 38.460 -1.131 0.000 1.139 99 Y HN 0.348 nan 8.280 nan 0.000 0.502 100 F N 5.766 125.499 119.950 -0.362 0.000 2.562 100 F HA 0.297 4.823 4.527 -0.001 0.000 0.319 100 F C -0.096 175.524 175.800 -0.301 0.000 1.154 100 F CA -0.884 56.935 58.000 -0.301 0.000 0.931 100 F CB 1.233 40.133 39.000 -0.168 0.000 1.198 100 F HN 0.667 nan 8.300 nan 0.000 0.444 101 Q N 4.084 123.394 119.800 -0.817 0.000 2.461 101 Q HA -0.242 4.097 4.340 -0.001 0.000 0.273 101 Q C 1.059 176.862 176.000 -0.329 0.000 1.163 101 Q CA 1.139 56.604 55.803 -0.563 0.000 0.929 101 Q CB -1.780 26.660 28.738 -0.496 0.000 1.334 101 Q HN 1.469 nan 8.270 nan 0.000 0.499 102 G N -2.037 106.457 108.800 -0.509 0.000 2.176 102 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.253 102 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.253 102 G C 0.130 175.073 174.900 0.072 0.000 0.979 102 G CA 0.243 45.192 45.100 -0.252 0.000 0.641 102 G HN 1.074 nan 8.290 nan 0.000 0.530 103 A N -0.019 122.842 122.820 0.069 0.000 2.340 103 A HA 0.836 5.155 4.320 -0.001 0.000 0.331 103 A C -0.052 177.806 177.584 0.457 0.000 1.140 103 A CA -0.593 51.673 52.037 0.381 0.000 0.801 103 A CB 1.239 20.543 19.000 0.505 0.000 1.234 103 A HN 0.694 nan 8.150 nan 0.000 0.469 104 L N 2.446 124.006 121.223 0.562 0.000 2.272 104 L HA 0.471 4.810 4.340 -0.001 0.000 0.289 104 L C -1.134 176.160 176.870 0.706 0.000 1.032 104 L CA -0.298 54.869 54.840 0.545 0.000 0.810 104 L CB 0.993 43.277 42.059 0.375 0.000 1.205 104 L HN 0.617 nan 8.230 nan 0.000 0.422 105 I N 3.378 124.290 120.570 0.571 0.000 2.411 105 I HA 0.214 4.383 4.170 -0.001 0.000 0.284 105 I C 0.064 176.477 176.117 0.494 0.000 1.012 105 I CA -0.164 61.482 61.300 0.577 0.000 1.119 105 I CB 1.870 40.141 38.000 0.451 0.000 1.261 105 I HN 0.521 nan 8.210 nan 0.000 0.448 106 S N 3.257 119.315 115.700 0.596 0.000 2.593 106 S HA 0.841 5.310 4.470 -0.001 0.000 0.297 106 S C -0.178 174.640 174.600 0.363 0.000 1.112 106 S CA -0.599 57.923 58.200 0.537 0.000 1.043 106 S CB 1.881 65.541 63.200 0.765 0.000 1.054 106 S HN 0.636 nan 8.310 nan 0.000 0.516 107 T N -0.530 114.172 114.554 0.247 0.000 2.886 107 T HA 0.816 5.165 4.350 -0.001 0.000 0.292 107 T C -0.723 174.031 174.700 0.091 0.000 1.012 107 T CA -1.004 61.153 62.100 0.096 0.000 0.982 107 T CB 1.405 70.323 68.868 0.084 0.000 1.018 107 T HN 1.049 nan 8.240 nan 0.000 0.451 108 R N 1.326 121.829 120.500 0.005 0.000 2.837 108 R HA 0.739 5.078 4.340 -0.001 0.000 0.271 108 R C 0.125 176.436 176.300 0.018 0.000 0.993 108 R CA -1.035 55.094 56.100 0.050 0.000 0.931 108 R CB 1.761 32.128 30.300 0.111 0.000 1.206 108 R HN 0.663 nan 8.270 nan 0.000 0.474 109 K N 1.393 121.810 120.400 0.028 0.000 2.448 109 K HA 0.382 4.701 4.320 -0.001 0.000 0.220 109 K C -0.148 176.466 176.600 0.024 0.000 1.259 109 K CA -0.285 56.013 56.287 0.017 0.000 0.810 109 K CB 0.549 33.053 32.500 0.006 0.000 1.540 109 K HN 0.570 nan 8.250 nan 0.000 0.434 110 I N 4.780 125.363 120.570 0.021 0.000 2.452 110 I HA 0.157 4.326 4.170 -0.001 0.000 0.287 110 I C -2.268 173.876 176.117 0.045 0.000 1.079 110 I CA -2.180 59.134 61.300 0.023 0.000 1.387 110 I CB 1.108 39.112 38.000 0.005 0.000 1.404 110 I HN 0.160 nan 8.210 nan 0.000 0.522 111 P HA -0.021 nan 4.420 nan 0.000 0.266 111 P C -0.504 176.841 177.300 0.075 0.000 1.195 111 P CA -0.056 63.093 63.100 0.083 0.000 0.768 111 P CB 0.638 32.382 31.700 0.073 0.000 0.838 112 S N 2.394 118.154 115.700 0.100 0.000 2.438 112 S HA 0.227 4.697 4.470 -0.001 0.000 0.293 112 S C 1.276 175.915 174.600 0.065 0.000 1.141 112 S CA -0.541 57.705 58.200 0.076 0.000 1.080 112 S CB 0.268 63.523 63.200 0.092 0.000 0.978 112 S HN 0.224 nan 8.310 nan 0.000 0.479 113 R N 4.560 125.088 120.500 0.046 0.000 2.105 113 R HA -0.010 4.329 4.340 -0.001 0.000 0.239 113 R C 2.245 178.565 176.300 0.034 0.000 1.135 113 R CA 2.210 58.334 56.100 0.039 0.000 0.967 113 R CB -1.019 29.300 30.300 0.033 0.000 0.861 113 R HN 0.782 nan 8.270 nan 0.000 0.442 114 A N 0.450 123.288 122.820 0.029 0.000 1.883 114 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 114 A C 1.284 178.875 177.584 0.012 0.000 1.186 114 A CA 1.191 53.237 52.037 0.015 0.000 0.624 114 A CB -0.579 18.427 19.000 0.010 0.000 0.822 114 A HN 0.294 nan 8.150 nan 0.000 0.444 118 I N 1.585 122.143 120.570 -0.020 0.000 2.252 118 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 118 I C 2.363 178.451 176.117 -0.049 0.000 1.102 118 I CA 1.274 62.539 61.300 -0.059 0.000 1.385 118 I CB -0.194 37.744 38.000 -0.105 0.000 1.064 118 I HN 0.042 nan 8.210 nan 0.000 0.414 119 R N 0.394 120.921 120.500 0.044 0.000 2.096 119 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 119 R C 2.323 178.636 176.300 0.021 0.000 1.127 119 R CA 1.333 57.481 56.100 0.078 0.000 0.968 119 R CB -0.294 30.112 30.300 0.177 0.000 0.861 119 R HN 0.473 nan 8.270 nan 0.000 0.440 120 Q N -0.039 119.769 119.800 0.014 0.000 2.084 120 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 120 Q C 2.238 178.206 176.000 -0.054 0.000 0.978 120 Q CA 1.517 57.318 55.803 -0.004 0.000 0.844 120 Q CB -0.139 28.602 28.738 0.004 0.000 0.898 120 Q HN 0.370 nan 8.270 nan 0.000 0.426 121 A N 0.918 123.693 122.820 -0.076 0.000 1.883 121 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 121 A C 2.077 179.557 177.584 -0.174 0.000 1.186 121 A CA 1.226 53.202 52.037 -0.101 0.000 0.624 121 A CB -0.740 18.206 19.000 -0.090 0.000 0.822 121 A HN 0.291 nan 8.150 nan 0.000 0.444 122 L N -0.788 120.257 121.223 -0.295 0.000 2.046 122 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 122 L C 3.042 179.676 176.870 -0.394 0.000 1.077 122 L CA 1.082 55.568 54.840 -0.589 0.000 0.747 122 L CB -0.465 40.778 42.059 -1.361 0.000 0.896 122 L HN 0.430 nan 8.230 nan 0.000 0.432 123 A N -0.465 122.270 122.820 -0.142 0.000 2.019 123 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 123 A C 1.955 179.342 177.584 -0.329 0.000 1.164 123 A CA 1.391 53.411 52.037 -0.027 0.000 0.644 123 A CB -0.319 18.724 19.000 0.072 0.000 0.805 123 A HN 0.463 nan 8.150 nan 0.000 0.449 124 E N -1.341 118.704 120.200 -0.258 0.000 2.444 124 E HA 0.149 4.499 4.350 -0.001 0.000 0.191 124 E C -0.700 175.811 176.600 -0.149 0.000 1.041 124 E CA -0.156 56.120 56.400 -0.207 0.000 0.883 124 E CB -0.154 29.500 29.700 -0.076 0.000 1.024 124 E HN 0.791 nan 8.360 nan 0.000 0.470 125 H N -0.061 119.011 119.070 0.004 0.000 2.791 125 H HA -0.190 4.365 4.556 -0.001 0.000 0.302 125 H C 0.077 175.391 175.328 -0.025 0.000 1.198 125 H CA 1.206 57.250 56.048 -0.006 0.000 1.145 125 H CB -1.440 28.334 29.762 0.020 0.000 1.385 125 H HN 0.232 nan 8.280 nan 0.000 0.409 126 K N -0.721 119.686 120.400 0.012 0.000 2.895 126 K HA 0.378 4.697 4.320 -0.001 0.000 0.200 126 K C 0.737 177.313 176.600 -0.040 0.000 1.133 126 K CA 0.032 56.318 56.287 -0.002 0.000 1.060 126 K CB 1.011 33.511 32.500 -0.000 0.000 0.735 126 K HN 0.207 nan 8.250 nan 0.000 0.451 127 G N 2.172 110.926 108.800 -0.076 0.000 2.535 127 G HA2 0.368 4.327 3.960 -0.001 0.000 0.282 127 G HA3 0.368 4.327 3.960 -0.001 0.000 0.282 127 G C -2.320 172.563 174.900 -0.029 0.000 1.350 127 G CA -1.266 43.775 45.100 -0.097 0.000 1.039 127 G HN 0.064 nan 8.290 nan 0.000 0.509 128 P HA 0.169 nan 4.420 nan 0.000 0.270 128 P C -0.292 177.104 177.300 0.159 0.000 1.223 128 P CA 0.020 63.131 63.100 0.017 0.000 0.785 128 P CB 1.092 32.740 31.700 -0.087 0.000 0.923 129 K N -0.187 120.282 120.400 0.114 0.000 2.358 129 K HA 0.176 4.496 4.320 -0.001 0.000 0.197 129 K C 0.599 177.337 176.600 0.231 0.000 1.025 129 K CA 0.077 56.464 56.287 0.167 0.000 1.104 129 K CB 0.315 32.865 32.500 0.085 0.000 0.855 129 K HN 0.618 nan 8.250 nan 0.000 0.531 130 S N -1.562 114.224 115.700 0.143 0.000 2.615 130 S HA 0.281 4.750 4.470 -0.001 0.000 0.269 130 S C 0.544 174.929 174.600 -0.359 0.000 1.161 130 S CA -0.924 57.300 58.200 0.039 0.000 0.817 130 S CB 0.641 63.856 63.200 0.025 0.000 1.131 130 S HN -0.019 nan 8.310 nan 0.000 0.467 131 L N 0.968 121.980 121.223 -0.353 0.000 2.083 131 L HA -0.020 4.320 4.340 -0.001 0.000 0.209 131 L C 3.058 179.760 176.870 -0.280 0.000 1.083 131 L CA 1.752 56.327 54.840 -0.442 0.000 0.752 131 L CB -1.073 40.886 42.059 -0.166 0.000 0.899 131 L HN 0.951 nan 8.230 nan 0.000 0.433 132 A N -0.615 122.117 122.820 -0.145 0.000 1.908 132 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 132 A C 2.570 180.132 177.584 -0.037 0.000 1.181 132 A CA 2.288 54.296 52.037 -0.048 0.000 0.627 132 A CB -0.697 18.302 19.000 -0.001 0.000 0.818 132 A HN 0.389 nan 8.150 nan 0.000 0.445 133 S N -0.936 114.699 115.700 -0.108 0.000 2.371 133 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 133 S C 1.948 176.421 174.600 -0.212 0.000 1.029 133 S CA 1.294 59.417 58.200 -0.128 0.000 0.978 133 S CB -0.483 62.662 63.200 -0.091 0.000 0.833 133 S HN 0.533 nan 8.310 nan 0.000 0.466 134 L N 1.584 122.602 121.223 -0.341 0.000 2.012 134 L HA -0.003 4.337 4.340 -0.001 0.000 0.210 134 L C 2.171 178.823 176.870 -0.365 0.000 1.073 134 L CA 1.916 56.475 54.840 -0.469 0.000 0.748 134 L CB -0.979 40.578 42.059 -0.837 0.000 0.891 134 L HN 0.439 nan 8.230 nan 0.000 0.431 135 L N 0.109 121.178 121.223 -0.257 0.000 2.012 135 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 135 L C 2.281 179.106 176.870 -0.075 0.000 1.073 135 L CA 2.317 57.102 54.840 -0.091 0.000 0.748 135 L CB -1.177 40.918 42.059 0.060 0.000 0.891 135 L HN 0.581 nan 8.230 nan 0.000 0.431 136 N N -1.515 117.091 118.700 -0.157 0.000 2.094 136 N HA -0.256 4.483 4.740 -0.001 0.000 0.191 136 N C 1.842 177.197 175.510 -0.258 0.000 1.023 136 N CA 1.429 54.230 53.050 -0.415 0.000 0.857 136 N CB -0.032 38.138 38.487 -0.528 0.000 1.013 136 N HN 0.553 nan 8.380 nan 0.000 0.426 137 Q N 0.057 119.733 119.800 -0.208 0.000 2.119 137 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 137 Q C 2.119 178.037 176.000 -0.138 0.000 0.972 137 Q CA 0.880 56.584 55.803 -0.165 0.000 0.847 137 Q CB 0.061 28.697 28.738 -0.171 0.000 0.903 137 Q HN 0.533 nan 8.270 nan 0.000 0.433 138 I N 0.548 121.029 120.570 -0.150 0.000 2.179 138 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 138 I C 2.183 178.274 176.117 -0.043 0.000 1.088 138 I CA 1.219 62.464 61.300 -0.092 0.000 1.357 138 I CB -0.239 37.710 38.000 -0.084 0.000 1.051 138 I HN 0.175 nan 8.210 nan 0.000 0.409 139 I N 0.231 120.774 120.570 -0.045 0.000 2.142 139 I HA -0.255 3.914 4.170 -0.001 0.000 0.240 139 I C 2.550 178.649 176.117 -0.030 0.000 1.078 139 I CA 1.349 62.639 61.300 -0.016 0.000 1.343 139 I CB -0.448 37.545 38.000 -0.011 0.000 1.046 139 I HN 0.216 nan 8.210 nan 0.000 0.405 140 E N 0.871 121.030 120.200 -0.068 0.000 2.150 140 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 140 E C 2.230 178.810 176.600 -0.034 0.000 0.985 140 E CA 1.235 57.603 56.400 -0.054 0.000 0.814 140 E CB -0.341 29.312 29.700 -0.078 0.000 0.752 140 E HN 0.590 nan 8.360 nan 0.000 0.466 141 G N 1.519 110.296 108.800 -0.040 0.000 2.433 141 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 141 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 141 G C 1.753 176.652 174.900 -0.002 0.000 1.186 141 G CA 0.537 45.623 45.100 -0.024 0.000 0.779 141 G HN 0.149 nan 8.290 nan 0.000 0.543 142 L N 0.526 121.751 121.223 0.004 0.000 2.012 142 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 142 L C 2.808 179.692 176.870 0.024 0.000 1.073 142 L CA 1.157 56.008 54.840 0.019 0.000 0.748 142 L CB -0.536 41.539 42.059 0.026 0.000 0.891 142 L HN 0.117 nan 8.230 nan 0.000 0.431 143 N N 0.455 119.165 118.700 0.018 0.000 2.061 143 N HA -0.163 4.576 4.740 -0.001 0.000 0.193 143 N C 1.850 177.376 175.510 0.028 0.000 1.030 143 N CA 1.687 54.749 53.050 0.021 0.000 0.856 143 N CB -0.819 37.672 38.487 0.008 0.000 1.023 143 N HN 0.387 nan 8.380 nan 0.000 0.424 144 G N 1.627 110.438 108.800 0.018 0.000 2.440 144 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 144 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 144 G C 1.616 176.542 174.900 0.043 0.000 1.154 144 G CA 0.717 45.830 45.100 0.022 0.000 0.767 144 G HN 0.227 nan 8.290 nan 0.000 0.552 145 K N 0.240 120.667 120.400 0.045 0.000 2.103 145 K HA 0.103 4.422 4.320 -0.001 0.000 0.204 145 K C 2.462 179.124 176.600 0.104 0.000 1.052 145 K CA 0.451 56.777 56.287 0.064 0.000 0.945 145 K CB -0.359 32.168 32.500 0.045 0.000 0.722 145 K HN 0.407 nan 8.250 nan 0.000 0.443 146 I N 1.484 122.112 120.570 0.096 0.000 2.179 146 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 146 I C 1.971 178.192 176.117 0.173 0.000 1.088 146 I CA 1.252 62.638 61.300 0.144 0.000 1.357 146 I CB -0.314 37.748 38.000 0.103 0.000 1.051 146 I HN 0.090 nan 8.210 nan 0.000 0.409 147 D N 0.870 121.336 120.400 0.110 0.000 2.116 147 D HA -0.172 4.467 4.640 -0.001 0.000 0.193 147 D C 2.362 178.726 176.300 0.107 0.000 0.998 147 D CA 1.360 55.416 54.000 0.095 0.000 0.836 147 D CB -0.206 40.628 40.800 0.055 0.000 0.951 147 D HN 0.285 nan 8.370 nan 0.000 0.449 148 L N -0.306 120.981 121.223 0.108 0.000 2.046 148 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 148 L C 2.530 179.478 176.870 0.129 0.000 1.077 148 L CA 1.088 55.988 54.840 0.101 0.000 0.747 148 L CB -0.571 41.543 42.059 0.092 0.000 0.896 148 L HN 0.117 nan 8.230 nan 0.000 0.432 149 Y N 0.746 121.080 120.300 0.056 0.000 2.181 149 Y HA -0.222 4.328 4.550 -0.001 0.000 0.288 149 Y C 2.365 178.314 175.900 0.081 0.000 1.146 149 Y CA 1.402 59.539 58.100 0.061 0.000 1.164 149 Y CB -0.255 38.241 38.460 0.059 0.000 0.982 149 Y HN -0.008 nan 8.280 nan 0.000 0.515 150 L N -0.041 121.195 121.223 0.022 0.000 2.131 150 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 150 L C 1.950 178.831 176.870 0.019 0.000 1.092 150 L CA 1.385 56.237 54.840 0.019 0.000 0.759 150 L CB -0.584 41.605 42.059 0.216 0.000 0.903 150 L HN 0.197 nan 8.230 nan 0.000 0.435 151 D N -0.551 119.867 120.400 0.030 0.000 2.182 151 D HA -0.187 4.452 4.640 -0.001 0.000 0.201 151 D C 2.253 178.513 176.300 -0.066 0.000 0.986 151 D CA 1.928 55.937 54.000 0.016 0.000 0.847 151 D CB -0.220 40.599 40.800 0.032 0.000 0.942 151 D HN 0.416 nan 8.370 nan 0.000 0.467 152 T N -1.235 113.241 114.554 -0.130 0.000 2.821 152 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 152 T C 2.264 176.839 174.700 -0.208 0.000 1.046 152 T CA 0.578 62.586 62.100 -0.154 0.000 1.139 152 T CB -0.477 68.300 68.868 -0.151 0.000 0.871 152 T HN 0.135 nan 8.240 nan 0.000 0.454 153 I N 1.363 121.743 120.570 -0.316 0.000 2.252 153 I HA -0.087 4.082 4.170 -0.001 0.000 0.245 153 I C 2.931 178.835 176.117 -0.354 0.000 1.102 153 I CA 1.663 62.779 61.300 -0.307 0.000 1.385 153 I CB -0.419 37.395 38.000 -0.309 0.000 1.064 153 I HN 0.403 nan 8.210 nan 0.000 0.414 154 E N 1.321 121.270 120.200 -0.420 0.000 2.070 154 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 154 E C 1.979 178.479 176.600 -0.167 0.000 1.004 154 E CA 1.768 57.923 56.400 -0.409 0.000 0.805 154 E CB 0.002 29.610 29.700 -0.155 0.000 0.744 154 E HN 0.519 nan 8.360 nan 0.000 0.451 155 E N -0.325 119.815 120.200 -0.101 0.000 2.058 155 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 155 E C 2.208 178.787 176.600 -0.034 0.000 0.997 155 E CA 1.796 58.168 56.400 -0.045 0.000 0.801 155 E CB -0.235 29.445 29.700 -0.034 0.000 0.746 155 E HN 0.269 nan 8.360 nan 0.000 0.450 156 T N 1.408 115.931 114.554 -0.052 0.000 2.720 156 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 156 T C 1.741 176.463 174.700 0.036 0.000 1.037 156 T CA 0.900 62.994 62.100 -0.010 0.000 1.144 156 T CB -0.138 68.718 68.868 -0.021 0.000 0.864 156 T HN -0.030 nan 8.240 nan 0.000 0.444 157 L N 1.528 122.756 121.223 0.007 0.000 2.156 157 L HA 0.070 4.409 4.340 -0.001 0.000 0.208 157 L C 2.137 179.104 176.870 0.162 0.000 1.095 157 L CA 1.332 56.252 54.840 0.134 0.000 0.770 157 L CB -0.857 41.202 42.059 -0.001 0.000 0.914 157 L HN 0.179 nan 8.230 nan 0.000 0.439 158 N N -0.530 118.215 118.700 0.075 0.000 2.354 158 N HA -0.103 4.636 4.740 -0.001 0.000 0.179 158 N C 1.486 177.020 175.510 0.040 0.000 1.021 158 N CA 0.616 53.715 53.050 0.081 0.000 0.887 158 N CB -0.020 38.502 38.487 0.058 0.000 0.974 158 N HN 0.323 nan 8.380 nan 0.000 0.437 159 E N 0.056 120.270 120.200 0.023 0.000 2.482 159 E HA -0.058 4.291 4.350 -0.001 0.000 0.196 159 E C 0.053 176.625 176.600 -0.045 0.000 1.047 159 E CA -0.208 56.187 56.400 -0.008 0.000 0.869 159 E CB -0.372 29.327 29.700 -0.001 0.000 0.836 159 E HN 0.299 nan 8.360 nan 0.000 0.520 160 F N 2.815 122.634 119.950 -0.219 0.000 2.578 160 F HA 0.010 4.536 4.527 -0.001 0.000 0.381 160 F C -0.012 175.576 175.800 -0.353 0.000 1.069 160 F CA -0.052 57.717 58.000 -0.386 0.000 1.231 160 F CB 0.457 38.884 39.000 -0.956 0.000 1.086 160 F HN -0.265 nan 8.300 nan 0.000 0.564 161 D N 5.389 125.142 120.400 -1.079 0.000 2.855 161 D HA 0.111 4.751 4.640 -0.001 0.000 0.241 161 D C 0.214 175.986 176.300 -0.880 0.000 1.277 161 D CA -0.568 52.976 54.000 -0.760 0.000 0.918 161 D CB 1.816 42.409 40.800 -0.344 0.000 1.462 161 D HN 0.391 nan 8.370 nan 0.000 0.559 162 V N 4.276 123.781 119.914 -0.683 0.000 2.568 162 V HA -0.179 3.940 4.120 -0.001 0.000 0.253 162 V C 1.167 177.242 176.094 -0.032 0.000 1.072 162 V CA 2.063 64.193 62.300 -0.284 0.000 1.084 162 V CB -0.555 31.253 31.823 -0.024 0.000 0.676 162 V HN 0.600 nan 8.190 nan 0.000 0.469 163 N N -0.353 118.286 118.700 -0.102 0.000 2.467 163 N HA -0.003 4.736 4.740 -0.001 0.000 0.184 163 N C -0.001 175.442 175.510 -0.111 0.000 1.106 163 N CA 0.446 53.454 53.050 -0.071 0.000 0.892 163 N CB 0.195 38.640 38.487 -0.071 0.000 0.969 163 N HN 0.402 nan 8.380 nan 0.000 0.454 164 D N 0.334 120.638 120.400 -0.160 0.000 2.454 164 D HA 0.118 4.757 4.640 -0.001 0.000 0.247 164 D C 0.121 176.191 176.300 -0.383 0.000 1.129 164 D CA -0.299 53.571 54.000 -0.216 0.000 0.877 164 D CB 0.821 41.514 40.800 -0.178 0.000 1.082 164 D HN 0.014 nan 8.370 nan 0.000 0.537 165 E N 0.923 120.769 120.200 -0.590 0.000 2.409 165 E HA -0.118 4.231 4.350 -0.001 0.000 0.198 165 E C 1.568 177.771 176.600 -0.661 0.000 1.024 165 E CA 0.636 56.331 56.400 -1.176 0.000 0.861 165 E CB 0.237 29.463 29.700 -0.791 0.000 0.788 165 E HN 0.491 nan 8.360 nan 0.000 0.521 166 S N 0.230 115.735 115.700 -0.326 0.000 2.481 166 S HA -0.096 4.374 4.470 -0.001 0.000 0.231 166 S C 1.993 176.560 174.600 -0.056 0.000 0.996 166 S CA 1.143 59.251 58.200 -0.153 0.000 0.942 166 S CB -0.339 62.796 63.200 -0.110 0.000 0.768 166 S HN 0.278 nan 8.310 nan 0.000 0.520 167 T N -2.393 112.138 114.554 -0.039 0.000 3.144 167 T HA 0.209 4.559 4.350 -0.001 0.000 0.249 167 T C -0.015 174.911 174.700 0.376 0.000 1.089 167 T CA -0.396 61.752 62.100 0.081 0.000 0.989 167 T CB -0.661 68.160 68.868 -0.078 0.000 0.992 167 T HN 0.309 nan 8.240 nan 0.000 0.540 168 Y N 2.823 123.215 120.300 0.154 0.000 2.971 168 Y HA 0.366 4.915 4.550 -0.001 0.000 0.384 168 Y C 0.576 176.621 175.900 0.241 0.000 1.166 168 Y CA -1.718 56.622 58.100 0.399 0.000 1.973 168 Y CB -1.677 36.969 38.460 0.309 0.000 2.082 168 Y HN 0.442 nan 8.280 nan 0.000 0.420 169 N N -0.807 118.108 118.700 0.358 0.000 2.279 169 N HA 0.000 4.740 4.740 -0.001 0.000 0.226 169 N C 1.188 176.760 175.510 0.104 0.000 1.126 169 N CA -0.068 53.074 53.050 0.154 0.000 0.846 169 N CB -0.002 38.557 38.487 0.120 0.000 1.050 169 N HN 0.589 nan 8.380 nan 0.000 0.502 170 H N -0.455 118.688 119.070 0.122 0.000 2.436 170 H HA 0.020 4.575 4.556 -0.001 0.000 0.294 170 H C 2.118 177.461 175.328 0.024 0.000 1.048 170 H CA 0.707 56.788 56.048 0.055 0.000 1.353 170 H CB -0.097 29.666 29.762 0.002 0.000 1.414 170 H HN 0.326 nan 8.280 nan 0.000 0.536 171 I N 0.782 121.103 120.570 -0.415 0.000 2.353 171 I HA 0.043 4.212 4.170 -0.001 0.000 0.248 171 I C 2.397 178.468 176.117 -0.075 0.000 1.119 171 I CA 1.414 62.591 61.300 -0.206 0.000 1.417 171 I CB -0.602 37.260 38.000 -0.230 0.000 1.078 171 I HN 0.283 nan 8.210 nan 0.000 0.421 172 A N 1.140 123.925 122.820 -0.058 0.000 1.902 172 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 172 A C 2.551 180.151 177.584 0.028 0.000 1.181 172 A CA 1.976 54.013 52.037 0.000 0.000 0.623 172 A CB -1.383 17.626 19.000 0.014 0.000 0.818 172 A HN 0.646 nan 8.150 nan 0.000 0.443 173 A N -0.857 121.978 122.820 0.025 0.000 1.902 173 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 173 A C 2.207 179.815 177.584 0.040 0.000 1.181 173 A CA 1.834 53.890 52.037 0.033 0.000 0.623 173 A CB -0.621 18.392 19.000 0.022 0.000 0.818 173 A HN 0.659 nan 8.150 nan 0.000 0.443 174 Q N -0.223 119.591 119.800 0.024 0.000 2.061 174 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 174 Q C 2.027 178.044 176.000 0.028 0.000 0.984 174 Q CA 2.004 57.818 55.803 0.019 0.000 0.846 174 Q CB -0.156 28.586 28.738 0.006 0.000 0.902 174 Q HN 0.669 nan 8.270 nan 0.000 0.421 175 K N -0.157 120.259 120.400 0.026 0.000 2.044 175 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 175 K C 2.066 178.702 176.600 0.060 0.000 1.049 175 K CA 1.448 57.755 56.287 0.034 0.000 0.927 175 K CB -0.272 32.246 32.500 0.030 0.000 0.713 175 K HN 0.298 nan 8.250 nan 0.000 0.443 176 A N 1.086 123.960 122.820 0.090 0.000 1.902 176 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 176 A C 2.130 179.802 177.584 0.147 0.000 1.181 176 A CA 1.285 53.410 52.037 0.146 0.000 0.623 176 A CB -0.591 18.552 19.000 0.238 0.000 0.818 176 A HN 0.170 nan 8.150 nan 0.000 0.443 177 L N -0.148 121.147 121.223 0.121 0.000 2.027 177 L HA -0.164 4.175 4.340 -0.001 0.000 0.206 177 L C 2.615 179.528 176.870 0.071 0.000 1.074 177 L CA 1.659 56.567 54.840 0.115 0.000 0.745 177 L CB -0.632 41.485 42.059 0.097 0.000 0.898 177 L HN 0.681 nan 8.230 nan 0.000 0.433 178 I N -3.671 116.923 120.570 0.041 0.000 2.394 178 I HA -0.167 4.002 4.170 -0.001 0.000 0.251 178 I C 2.378 178.491 176.117 -0.006 0.000 1.136 178 I CA 1.318 62.623 61.300 0.008 0.000 1.425 178 I CB -0.329 37.668 38.000 -0.005 0.000 1.079 178 I HN 0.031 nan 8.210 nan 0.000 0.425 179 S N 1.517 117.232 115.700 0.025 0.000 2.387 179 S HA 0.083 4.552 4.470 -0.001 0.000 0.226 179 S C 1.980 176.612 174.600 0.054 0.000 1.026 179 S CA 1.362 59.578 58.200 0.026 0.000 0.972 179 S CB -0.351 62.888 63.200 0.066 0.000 0.814 179 S HN 0.453 nan 8.310 nan 0.000 0.477 180 I N 1.484 122.110 120.570 0.092 0.000 2.286 180 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 180 I C 2.476 178.640 176.117 0.080 0.000 1.104 180 I CA 1.014 62.391 61.300 0.129 0.000 1.397 180 I CB -0.245 37.847 38.000 0.154 0.000 1.072 180 I HN 0.218 nan 8.210 nan 0.000 0.417 181 K N 1.513 121.932 120.400 0.030 0.000 2.074 181 K HA -0.283 4.037 4.320 -0.001 0.000 0.209 181 K C 2.346 178.905 176.600 -0.069 0.000 1.048 181 K CA 1.705 57.986 56.287 -0.011 0.000 0.926 181 K CB -0.208 32.282 32.500 -0.016 0.000 0.713 181 K HN 0.123 nan 8.250 nan 0.000 0.444 182 R N -0.621 119.781 120.500 -0.163 0.000 2.140 182 R HA -0.208 4.131 4.340 -0.001 0.000 0.250 182 R C 1.477 177.508 176.300 -0.448 0.000 1.150 182 R CA 2.258 58.129 56.100 -0.381 0.000 0.966 182 R CB -0.217 29.703 30.300 -0.634 0.000 0.869 182 R HN 0.262 nan 8.270 nan 0.000 0.445 183 F N -1.357 118.601 119.950 0.013 0.000 2.653 183 F HA 0.169 4.696 4.527 -0.001 0.000 0.288 183 F C 1.742 177.535 175.800 -0.012 0.000 1.121 183 F CA -0.344 57.663 58.000 0.012 0.000 1.384 183 F CB -0.108 38.904 39.000 0.020 0.000 1.115 183 F HN -0.091 nan 8.300 nan 0.000 0.599 184 I N 0.490 121.142 120.570 0.137 0.000 2.361 184 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 184 I C 2.589 178.670 176.117 -0.061 0.000 1.133 184 I CA 1.150 62.478 61.300 0.047 0.000 1.413 184 I CB -0.663 37.360 38.000 0.039 0.000 1.073 184 I HN 0.030 nan 8.210 nan 0.000 0.424 185 R N 0.693 121.132 120.500 -0.101 0.000 2.070 185 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 185 R C -0.450 175.559 176.300 -0.486 0.000 1.138 185 R CA 1.705 57.644 56.100 -0.268 0.000 0.936 185 R CB -1.369 28.843 30.300 -0.145 0.000 0.839 185 R HN 0.199 nan 8.270 nan 0.000 0.429 186 P HA -0.173 nan 4.420 nan 0.000 0.217 186 P C 0.798 178.087 177.300 -0.019 0.000 1.148 186 P CA 1.337 64.434 63.100 -0.005 0.000 0.828 186 P CB -0.054 31.742 31.700 0.160 0.000 0.783 187 Q N -0.094 119.697 119.800 -0.015 0.000 2.096 187 Q HA -0.247 4.093 4.340 -0.001 0.000 0.204 187 Q C 2.433 178.429 176.000 -0.006 0.000 0.982 187 Q CA 1.772 57.590 55.803 0.024 0.000 0.850 187 Q CB -0.603 28.157 28.738 0.037 0.000 0.901 187 Q HN 0.219 nan 8.270 nan 0.000 0.422 188 Q N -0.948 118.774 119.800 -0.130 0.000 2.061 188 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 188 Q C 1.737 177.786 176.000 0.082 0.000 0.984 188 Q CA 1.909 57.664 55.803 -0.080 0.000 0.846 188 Q CB -0.263 28.333 28.738 -0.236 0.000 0.902 188 Q HN 0.669 nan 8.270 nan 0.000 0.421 189 Y N -0.321 120.047 120.300 0.114 0.000 2.242 189 Y HA -0.126 4.423 4.550 -0.001 0.000 0.291 189 Y C 2.518 178.444 175.900 0.042 0.000 1.137 189 Y CA 0.136 58.282 58.100 0.077 0.000 1.181 189 Y CB -0.274 38.220 38.460 0.058 0.000 0.989 189 Y HN 0.271 nan 8.280 nan 0.000 0.527 190 A N 0.758 123.697 122.820 0.198 0.000 1.908 190 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 190 A C 2.139 179.756 177.584 0.054 0.000 1.181 190 A CA 1.793 53.923 52.037 0.155 0.000 0.627 190 A CB -0.985 18.117 19.000 0.170 0.000 0.818 190 A HN 0.504 nan 8.150 nan 0.000 0.445 191 I N -1.144 119.465 120.570 0.064 0.000 2.353 191 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 191 I C 2.647 178.673 176.117 -0.150 0.000 1.119 191 I CA 1.309 62.619 61.300 0.017 0.000 1.417 191 I CB -0.280 37.807 38.000 0.146 0.000 1.078 191 I HN 0.359 nan 8.210 nan 0.000 0.421 192 R N 1.113 121.510 120.500 -0.172 0.000 2.083 192 R HA -0.223 4.116 4.340 -0.001 0.000 0.237 192 R C 1.726 177.837 176.300 -0.316 0.000 1.137 192 R CA 2.259 58.129 56.100 -0.384 0.000 0.951 192 R CB -0.309 29.878 30.300 -0.189 0.000 0.851 192 R HN 0.289 nan 8.270 nan 0.000 0.434 193 D N 0.790 121.044 120.400 -0.242 0.000 2.144 193 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 193 D C 1.861 177.633 176.300 -0.881 0.000 0.984 193 D CA 0.745 54.544 54.000 -0.335 0.000 0.834 193 D CB -0.279 40.474 40.800 -0.077 0.000 0.955 193 D HN 0.185 nan 8.370 nan 0.000 0.465 194 L N 0.992 121.600 121.223 -1.024 0.000 1.989 194 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 194 L C 2.102 178.443 176.870 -0.882 0.000 1.071 194 L CA 1.495 55.514 54.840 -1.368 0.000 0.749 194 L CB -0.676 40.943 42.059 -0.734 0.000 0.890 194 L HN -0.013 nan 8.230 nan 0.000 0.431 195 I N -0.479 119.748 120.570 -0.572 0.000 2.208 195 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 195 I C 2.344 178.239 176.117 -0.369 0.000 1.097 195 I CA 1.602 62.644 61.300 -0.429 0.000 1.363 195 I CB -0.447 37.363 38.000 -0.317 0.000 1.051 195 I HN 0.377 nan 8.210 nan 0.000 0.413 196 E N 0.459 120.444 120.200 -0.359 0.000 2.274 196 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 196 E C 2.189 178.658 176.600 -0.219 0.000 0.996 196 E CA 1.254 57.504 56.400 -0.249 0.000 0.840 196 E CB -0.046 29.534 29.700 -0.199 0.000 0.772 196 E HN 0.528 nan 8.360 nan 0.000 0.491 197 S N 0.629 116.140 115.700 -0.314 0.000 2.469 197 S HA -0.170 4.300 4.470 -0.001 0.000 0.238 197 S C 0.666 175.200 174.600 -0.111 0.000 0.998 197 S CA 0.793 58.889 58.200 -0.173 0.000 0.957 197 S CB -0.239 62.826 63.200 -0.225 0.000 0.764 197 S HN 0.277 nan 8.310 nan 0.000 0.514 198 E N 0.849 120.944 120.200 -0.174 0.000 2.539 198 E HA -0.183 4.166 4.350 -0.001 0.000 0.253 198 E C -0.043 176.504 176.600 -0.088 0.000 1.145 198 E CA 0.552 56.874 56.400 -0.130 0.000 0.738 198 E CB -2.237 27.415 29.700 -0.079 0.000 1.308 198 E HN 0.618 nan 8.360 nan 0.000 0.409 199 S N 0.362 115.998 115.700 -0.106 0.000 2.561 199 S HA -0.101 4.368 4.470 -0.001 0.000 0.294 199 S C 1.525 176.097 174.600 -0.046 0.000 1.294 199 S CA 0.641 58.838 58.200 -0.005 0.000 1.055 199 S CB 0.767 63.952 63.200 -0.026 0.000 0.819 199 S HN 0.382 nan 8.310 nan 0.000 0.503 200 E N 4.482 124.708 120.200 0.043 0.000 2.160 200 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 200 E C 1.669 178.239 176.600 -0.050 0.000 0.991 200 E CA 1.295 57.705 56.400 0.017 0.000 0.810 200 E CB -0.441 29.313 29.700 0.090 0.000 0.742 200 E HN 0.790 nan 8.360 nan 0.000 0.466 201 L N 0.881 122.041 121.223 -0.104 0.000 2.275 201 L HA -0.091 4.248 4.340 -0.001 0.000 0.215 201 L C 2.325 179.030 176.870 -0.275 0.000 1.119 201 L CA 0.487 55.222 54.840 -0.175 0.000 0.790 201 L CB -0.105 41.808 42.059 -0.242 0.000 0.919 201 L HN 0.083 nan 8.230 nan 0.000 0.443 202 V N -0.875 118.786 119.914 -0.422 0.000 2.581 202 V HA -0.143 3.976 4.120 -0.001 0.000 0.240 202 V C 2.593 178.510 176.094 -0.295 0.000 1.054 202 V CA 1.758 63.664 62.300 -0.657 0.000 1.076 202 V CB -0.182 31.199 31.823 -0.737 0.000 0.748 202 V HN 0.557 nan 8.190 nan 0.000 0.474 203 T N -0.808 113.624 114.554 -0.203 0.000 3.007 203 T HA -0.151 4.198 4.350 -0.001 0.000 0.270 203 T C 1.860 176.499 174.700 -0.102 0.000 1.107 203 T CA 1.539 63.558 62.100 -0.135 0.000 1.118 203 T CB -0.416 68.394 68.868 -0.097 0.000 0.889 203 T HN 0.563 nan 8.240 nan 0.000 0.506 204 S N 1.075 116.728 115.700 -0.079 0.000 2.470 204 S HA 0.136 4.605 4.470 -0.001 0.000 0.225 204 S C 1.320 175.897 174.600 -0.038 0.000 1.006 204 S CA -0.376 57.796 58.200 -0.046 0.000 0.934 204 S CB -0.206 62.983 63.200 -0.019 0.000 0.778 204 S HN 0.582 nan 8.310 nan 0.000 0.517 205 R N 1.132 121.627 120.500 -0.009 0.000 2.701 205 R HA 0.301 4.640 4.340 -0.001 0.000 0.281 205 R C -2.310 174.011 176.300 0.034 0.000 1.367 205 R CA -1.441 54.680 56.100 0.035 0.000 1.510 205 R CB 1.253 31.648 30.300 0.157 0.000 1.306 205 R HN 0.322 nan 8.270 nan 0.000 0.682 206 P HA -0.169 nan 4.420 nan 0.000 0.216 206 P C 0.646 177.860 177.300 -0.143 0.000 1.153 206 P CA 1.373 64.375 63.100 -0.163 0.000 0.844 206 P CB 0.234 31.777 31.700 -0.263 0.000 0.787 207 H N 0.117 119.071 119.070 -0.194 0.000 2.395 207 H HA -0.011 4.545 4.556 -0.001 0.000 0.299 207 H C 2.180 177.058 175.328 -0.750 0.000 1.070 207 H CA 1.156 56.906 56.048 -0.498 0.000 1.356 207 H CB -1.005 28.532 29.762 -0.374 0.000 1.401 207 H HN 0.193 nan 8.280 nan 0.000 0.524 208 Q N 0.002 119.705 119.800 -0.162 0.000 2.084 208 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 208 Q C 1.952 177.887 176.000 -0.109 0.000 0.978 208 Q CA 1.408 57.190 55.803 -0.035 0.000 0.844 208 Q CB -0.378 28.349 28.738 -0.019 0.000 0.898 208 Q HN 0.490 nan 8.270 nan 0.000 0.426 209 Y N -0.024 120.202 120.300 -0.122 0.000 2.293 209 Y HA -0.144 4.405 4.550 -0.001 0.000 0.291 209 Y C 2.262 178.115 175.900 -0.078 0.000 1.137 209 Y CA 1.033 59.077 58.100 -0.093 0.000 1.202 209 Y CB 0.108 38.492 38.460 -0.127 0.000 0.990 209 Y HN -0.049 nan 8.280 nan 0.000 0.537 210 R N -0.760 119.718 120.500 -0.037 0.000 2.081 210 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 210 R C 1.840 178.150 176.300 0.017 0.000 1.131 210 R CA 1.654 57.715 56.100 -0.065 0.000 0.960 210 R CB -0.709 29.462 30.300 -0.215 0.000 0.856 210 R HN 0.221 nan 8.270 nan 0.000 0.436 211 F N 0.028 120.016 119.950 0.064 0.000 2.134 211 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 211 F C 2.387 178.188 175.800 0.001 0.000 1.097 211 F CA 0.845 58.856 58.000 0.018 0.000 1.264 211 F CB -1.173 37.825 39.000 -0.003 0.000 1.001 211 F HN 0.062 nan 8.300 nan 0.000 0.479 212 A N -0.809 122.103 122.820 0.153 0.000 1.902 212 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 212 A C 2.307 179.951 177.584 0.099 0.000 1.181 212 A CA 1.907 53.984 52.037 0.066 0.000 0.623 212 A CB -1.312 17.667 19.000 -0.034 0.000 0.818 212 A HN 0.546 nan 8.150 nan 0.000 0.443 213 H N -0.538 118.554 119.070 0.036 0.000 2.357 213 H HA -0.141 4.414 4.556 -0.001 0.000 0.301 213 H C 2.178 177.524 175.328 0.030 0.000 1.082 213 H CA 1.693 57.757 56.048 0.027 0.000 1.342 213 H CB -0.051 29.723 29.762 0.020 0.000 1.389 213 H HN 0.508 nan 8.280 nan 0.000 0.511 214 N N 0.711 119.396 118.700 -0.024 0.000 2.104 214 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 214 N C 1.626 177.092 175.510 -0.072 0.000 1.024 214 N CA 1.445 54.460 53.050 -0.060 0.000 0.853 214 N CB -0.264 38.266 38.487 0.072 0.000 1.008 214 N HN 0.349 nan 8.380 nan 0.000 0.424 215 N N 0.350 119.037 118.700 -0.022 0.000 2.084 215 N HA -0.145 4.594 4.740 -0.001 0.000 0.190 215 N C 1.696 177.172 175.510 -0.058 0.000 1.030 215 N CA 0.769 53.802 53.050 -0.030 0.000 0.849 215 N CB -0.480 38.005 38.487 -0.004 0.000 1.012 215 N HN 0.328 nan 8.380 nan 0.000 0.423 216 I N 1.368 121.895 120.570 -0.071 0.000 2.315 216 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 216 I C 1.729 177.767 176.117 -0.131 0.000 1.117 216 I CA 1.367 62.619 61.300 -0.080 0.000 1.404 216 I CB -0.672 37.301 38.000 -0.045 0.000 1.071 216 I HN 0.052 nan 8.210 nan 0.000 0.419 217 T N 0.760 115.186 114.554 -0.214 0.000 2.708 217 T HA -0.235 4.114 4.350 -0.001 0.000 0.266 217 T C 2.050 176.674 174.700 -0.126 0.000 1.037 217 T CA 1.764 63.744 62.100 -0.201 0.000 1.146 217 T CB -0.364 68.343 68.868 -0.268 0.000 0.865 217 T HN 0.389 nan 8.240 nan 0.000 0.435 218 R N 0.677 121.111 120.500 -0.109 0.000 2.081 218 R HA -0.037 4.303 4.340 -0.001 0.000 0.235 218 R C 2.421 178.667 176.300 -0.090 0.000 1.131 218 R CA 1.343 57.390 56.100 -0.090 0.000 0.960 218 R CB -0.496 29.760 30.300 -0.073 0.000 0.856 218 R HN 0.380 nan 8.270 nan 0.000 0.436 219 I N 1.390 121.915 120.570 -0.074 0.000 2.163 219 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 219 I C 2.165 178.239 176.117 -0.072 0.000 1.085 219 I CA 1.388 62.653 61.300 -0.059 0.000 1.347 219 I CB -0.498 37.487 38.000 -0.023 0.000 1.044 219 I HN 0.330 nan 8.210 nan 0.000 0.408 220 N N 0.661 119.316 118.700 -0.076 0.000 2.061 220 N HA -0.230 4.509 4.740 -0.001 0.000 0.193 220 N C 1.775 177.241 175.510 -0.073 0.000 1.030 220 N CA 1.714 54.720 53.050 -0.073 0.000 0.856 220 N CB -0.247 38.187 38.487 -0.089 0.000 1.023 220 N HN 0.483 nan 8.380 nan 0.000 0.424 221 E N -0.187 119.964 120.200 -0.081 0.000 2.110 221 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 221 E C 1.823 178.362 176.600 -0.102 0.000 0.988 221 E CA 1.119 57.474 56.400 -0.075 0.000 0.804 221 E CB -0.041 29.612 29.700 -0.079 0.000 0.745 221 E HN 0.317 nan 8.360 nan 0.000 0.458 222 T N 1.130 115.581 114.554 -0.171 0.000 2.777 222 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 222 T C 1.930 176.352 174.700 -0.463 0.000 1.040 222 T CA 0.816 62.708 62.100 -0.347 0.000 1.141 222 T CB -0.141 68.507 68.868 -0.367 0.000 0.868 222 T HN 0.104 nan 8.240 nan 0.000 0.444 223 I N 0.924 121.350 120.570 -0.239 0.000 2.226 223 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 223 I C 2.730 178.814 176.117 -0.055 0.000 1.100 223 I CA 1.097 62.333 61.300 -0.107 0.000 1.374 223 I CB -0.298 37.693 38.000 -0.014 0.000 1.057 223 I HN 0.156 nan 8.210 nan 0.000 0.413 224 E N 0.503 120.676 120.200 -0.046 0.000 2.058 224 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 224 E C 2.047 178.654 176.600 0.012 0.000 0.997 224 E CA 1.472 57.864 56.400 -0.013 0.000 0.801 224 E CB -0.544 29.154 29.700 -0.004 0.000 0.746 224 E HN 0.440 nan 8.360 nan 0.000 0.450 225 F N 1.147 121.017 119.950 -0.134 0.000 2.095 225 F HA -0.268 4.259 4.527 -0.001 0.000 0.298 225 F C 2.151 177.958 175.800 0.012 0.000 1.104 225 F CA 1.336 59.278 58.000 -0.098 0.000 1.232 225 F CB -0.495 38.420 39.000 -0.141 0.000 0.987 225 F HN -0.027 nan 8.300 nan 0.000 0.475 226 Y N 0.574 120.742 120.300 -0.221 0.000 2.181 226 Y HA -0.188 4.361 4.550 -0.001 0.000 0.288 226 Y C 2.515 178.221 175.900 -0.323 0.000 1.146 226 Y CA 1.057 58.957 58.100 -0.333 0.000 1.164 226 Y CB -1.426 36.965 38.460 -0.114 0.000 0.982 226 Y HN 0.124 nan 8.280 nan 0.000 0.515 227 L N -0.886 120.311 121.223 -0.043 0.000 2.046 227 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 227 L C 2.712 179.470 176.870 -0.188 0.000 1.077 227 L CA 1.403 56.187 54.840 -0.093 0.000 0.747 227 L CB -1.156 40.875 42.059 -0.047 0.000 0.896 227 L HN 0.274 nan 8.230 nan 0.000 0.432 228 G N -0.582 108.088 108.800 -0.217 0.000 2.440 228 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 228 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 228 G C 1.437 176.074 174.900 -0.438 0.000 1.154 228 G CA 0.668 45.611 45.100 -0.263 0.000 0.767 228 G HN 0.404 nan 8.290 nan 0.000 0.552 229 E N -0.132 119.674 120.200 -0.658 0.000 2.051 229 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 229 E C 2.791 178.671 176.600 -1.201 0.000 0.991 229 E CA 1.029 56.853 56.400 -0.959 0.000 0.799 229 E CB -0.196 28.923 29.700 -0.968 0.000 0.748 229 E HN 0.297 nan 8.360 nan 0.000 0.449 230 V N 1.601 121.082 119.914 -0.722 0.000 2.255 230 V HA -0.330 3.789 4.120 -0.001 0.000 0.247 230 V C 2.417 178.268 176.094 -0.406 0.000 1.051 230 V CA 2.014 64.029 62.300 -0.476 0.000 1.018 230 V CB -0.853 30.868 31.823 -0.170 0.000 0.641 230 V HN 0.333 nan 8.190 nan 0.000 0.445 231 A N -0.187 122.444 122.820 -0.315 0.000 1.917 231 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 231 A C 2.285 179.716 177.584 -0.255 0.000 1.182 231 A CA 2.142 54.047 52.037 -0.221 0.000 0.633 231 A CB -0.655 18.245 19.000 -0.167 0.000 0.819 231 A HN 0.447 nan 8.150 nan 0.000 0.448 232 L N -1.126 119.877 121.223 -0.367 0.000 2.012 232 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 232 L C 2.318 179.049 176.870 -0.231 0.000 1.073 232 L CA 2.339 56.994 54.840 -0.307 0.000 0.748 232 L CB -1.093 40.734 42.059 -0.387 0.000 0.891 232 L HN 0.396 nan 8.230 nan 0.000 0.431 233 F N 0.750 120.419 119.950 -0.467 0.000 2.134 233 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 233 F C 2.840 178.267 175.800 -0.623 0.000 1.097 233 F CA 0.974 58.489 58.000 -0.808 0.000 1.264 233 F CB -1.241 36.721 39.000 -1.729 0.000 1.001 233 F HN 0.245 nan 8.300 nan 0.000 0.479 234 Q N 0.121 119.730 119.800 -0.318 0.000 2.061 234 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 234 Q C 1.810 177.767 176.000 -0.070 0.000 0.984 234 Q CA 1.703 57.403 55.803 -0.171 0.000 0.846 234 Q CB -0.354 28.345 28.738 -0.065 0.000 0.902 234 Q HN 0.340 nan 8.270 nan 0.000 0.421 235 D N 0.488 120.852 120.400 -0.061 0.000 2.144 235 D HA -0.172 4.468 4.640 -0.001 0.000 0.199 235 D C 1.613 177.945 176.300 0.052 0.000 0.984 235 D CA 0.962 54.957 54.000 -0.009 0.000 0.834 235 D CB -0.150 40.630 40.800 -0.034 0.000 0.955 235 D HN 0.325 nan 8.370 nan 0.000 0.465 236 E N 0.226 120.460 120.200 0.056 0.000 2.077 236 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 236 E C 2.217 178.892 176.600 0.126 0.000 0.989 236 E CA 0.674 57.157 56.400 0.139 0.000 0.800 236 E CB -0.028 29.788 29.700 0.193 0.000 0.746 236 E HN 0.236 nan 8.360 nan 0.000 0.452 237 I N 0.643 121.248 120.570 0.059 0.000 2.163 237 I HA -0.263 3.907 4.170 -0.001 0.000 0.240 237 I C 2.626 178.783 176.117 0.066 0.000 1.081 237 I CA 1.000 62.322 61.300 0.038 0.000 1.353 237 I CB -0.259 37.702 38.000 -0.064 0.000 1.054 237 I HN 0.055 nan 8.210 nan 0.000 0.407 238 K N -0.052 120.387 120.400 0.066 0.000 2.044 238 K HA -0.305 4.015 4.320 -0.001 0.000 0.210 238 K C 2.223 178.889 176.600 0.109 0.000 1.049 238 K CA 2.054 58.388 56.287 0.078 0.000 0.927 238 K CB -0.399 32.140 32.500 0.066 0.000 0.713 238 K HN 0.340 nan 8.250 nan 0.000 0.443 239 H N 0.256 119.341 119.070 0.024 0.000 2.462 239 H HA -0.027 4.528 4.556 -0.001 0.000 0.292 239 H C 1.633 176.980 175.328 0.031 0.000 1.049 239 H CA 1.678 57.741 56.048 0.025 0.000 1.334 239 H CB -0.025 29.751 29.762 0.022 0.000 1.404 239 H HN 0.183 nan 8.280 nan 0.000 0.544 240 N N -0.525 118.138 118.700 -0.062 0.000 2.376 240 N HA 0.015 4.754 4.740 -0.001 0.000 0.177 240 N C 1.634 177.117 175.510 -0.047 0.000 1.024 240 N CA 0.417 53.408 53.050 -0.098 0.000 0.893 240 N CB 0.165 38.649 38.487 -0.005 0.000 0.980 240 N HN 0.212 nan 8.380 nan 0.000 0.439 241 R N -0.504 119.998 120.500 0.003 0.000 2.210 241 R HA 0.106 4.445 4.340 -0.001 0.000 0.203 241 R C 0.253 176.558 176.300 0.009 0.000 1.010 241 R CA 0.725 56.838 56.100 0.022 0.000 1.008 241 R CB 0.313 30.646 30.300 0.055 0.000 0.923 241 R HN 0.217 nan 8.270 nan 0.000 0.469 242 D N 0.307 120.708 120.400 0.003 0.000 2.328 242 D HA -0.016 4.623 4.640 -0.001 0.000 0.221 242 D C 0.527 176.822 176.300 -0.008 0.000 1.072 242 D CA 0.534 54.541 54.000 0.012 0.000 0.850 242 D CB 0.551 41.377 40.800 0.043 0.000 0.922 242 D HN 0.299 nan 8.370 nan 0.000 0.516 243 E N 0.185 120.356 120.200 -0.048 0.000 2.472 243 E HA 0.048 4.397 4.350 -0.001 0.000 0.196 243 E C 0.326 176.907 176.600 -0.031 0.000 1.033 243 E CA 0.268 56.634 56.400 -0.057 0.000 0.886 243 E CB 0.713 30.341 29.700 -0.120 0.000 0.944 243 E HN 0.135 nan 8.360 nan 0.000 0.492 244 K N 0.000 120.388 120.400 -0.020 0.000 2.780 244 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 244 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 244 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543