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 1oe0_1_C DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADLN 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.706 174.700 0.009 0.000 1.109 12 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.240 121.648 120.400 0.014 0.000 2.156 13 K HA 0.559 4.825 4.320 -0.089 0.000 0.254 13 K C -0.730 175.926 176.600 0.094 0.000 0.950 13 K CA -1.050 55.268 56.287 0.052 0.000 0.849 13 K CB 1.571 34.111 32.500 0.067 0.000 1.100 13 K HN 0.632 nan 8.250 nan 0.000 0.434 14 Y N 1.726 122.034 120.300 0.014 0.000 2.702 14 Y HA 0.014 4.511 4.550 -0.089 0.000 0.336 14 Y C 0.949 176.886 175.900 0.062 0.000 1.235 14 Y CA 1.299 59.417 58.100 0.030 0.000 1.492 14 Y CB 0.246 38.724 38.460 0.029 0.000 1.308 14 Y HN 0.920 nan 8.280 nan 0.000 0.589 15 A N 3.364 125.810 122.820 -0.623 0.000 2.899 15 A HA -0.315 3.951 4.320 -0.089 0.000 0.257 15 A C 0.488 177.995 177.584 -0.128 0.000 1.335 15 A CA 0.989 52.770 52.037 -0.426 0.000 0.924 15 A CB -2.608 16.178 19.000 -0.357 0.000 1.105 15 A HN 0.823 nan 8.150 nan 0.000 0.765 16 E N 0.179 120.295 120.200 -0.140 0.000 2.415 16 E HA 0.408 4.704 4.350 -0.089 0.000 0.263 16 E C 1.251 177.706 176.600 -0.242 0.000 0.995 16 E CA 1.426 57.666 56.400 -0.267 0.000 0.915 16 E CB -0.024 29.566 29.700 -0.184 0.000 0.951 16 E HN 1.927 nan 8.360 nan 0.000 0.449 17 G N 3.950 112.554 108.800 -0.327 0.000 2.366 17 G HA2 -0.274 3.632 3.960 -0.089 0.000 0.299 17 G HA3 -0.274 3.632 3.960 -0.089 0.000 0.299 17 G C 0.483 175.335 174.900 -0.081 0.000 1.020 17 G CA 0.820 45.822 45.100 -0.162 0.000 1.026 17 G HN 0.693 nan 8.290 nan 0.000 0.512 18 T N -3.145 111.380 114.554 -0.048 0.000 3.130 18 T HA 0.311 4.607 4.350 -0.089 0.000 0.288 18 T C 0.366 175.074 174.700 0.013 0.000 0.936 18 T CA -0.139 61.944 62.100 -0.029 0.000 0.897 18 T CB 0.826 69.652 68.868 -0.070 0.000 1.178 18 T HN 0.321 nan 8.240 nan 0.000 0.543 19 Q N 2.643 122.476 119.800 0.056 0.000 2.293 19 Q HA 0.468 4.755 4.340 -0.089 0.000 0.261 19 Q C -2.429 173.622 176.000 0.085 0.000 0.960 19 Q CA -2.161 53.689 55.803 0.079 0.000 0.882 19 Q CB 2.101 30.909 28.738 0.116 0.000 1.275 19 Q HN 0.215 nan 8.270 nan 0.000 0.445 20 P HA 0.073 nan 4.420 nan 0.000 0.288 20 P C -0.254 177.135 177.300 0.149 0.000 1.291 20 P CA -0.488 62.681 63.100 0.115 0.000 0.766 20 P CB 0.402 32.167 31.700 0.108 0.000 1.242 21 F N 0.247 120.224 119.950 0.045 0.000 2.578 21 F HA 0.129 4.603 4.527 -0.089 0.000 0.381 21 F C 0.078 175.908 175.800 0.050 0.000 1.069 21 F CA 0.933 58.962 58.000 0.048 0.000 1.231 21 F CB -0.047 38.976 39.000 0.039 0.000 1.086 21 F HN 0.040 nan 8.300 nan 0.000 0.564 22 T N 6.205 120.557 114.554 -0.336 0.000 2.807 22 T HA 0.549 4.845 4.350 -0.089 0.000 0.279 22 T C -0.837 173.727 174.700 -0.226 0.000 0.993 22 T CA -0.610 61.394 62.100 -0.160 0.000 0.970 22 T CB 1.450 70.284 68.868 -0.056 0.000 0.950 22 T HN 0.316 nan 8.240 nan 0.000 0.441 23 V N 4.724 124.608 119.914 -0.051 0.000 2.459 23 V HA 0.522 4.589 4.120 -0.089 0.000 0.295 23 V C -0.361 175.751 176.094 0.029 0.000 1.029 23 V CA -0.891 61.406 62.300 -0.005 0.000 0.874 23 V CB 1.550 33.415 31.823 0.070 0.000 0.985 23 V HN 0.713 nan 8.190 nan 0.000 0.438 24 L N 5.273 126.531 121.223 0.059 0.000 2.313 24 L HA 0.569 4.856 4.340 -0.089 0.000 0.283 24 L C -0.792 176.137 176.870 0.098 0.000 1.013 24 L CA -0.660 54.246 54.840 0.111 0.000 0.816 24 L CB 1.751 43.931 42.059 0.203 0.000 1.236 24 L HN 0.390 nan 8.230 nan 0.000 0.419 25 I N 3.251 123.881 120.570 0.101 0.000 2.297 25 I HA 0.352 4.469 4.170 -0.089 0.000 0.291 25 I C 0.208 176.414 176.117 0.149 0.000 1.033 25 I CA -0.235 61.120 61.300 0.091 0.000 1.253 25 I CB 0.982 39.038 38.000 0.094 0.000 1.396 25 I HN 0.587 nan 8.210 nan 0.000 0.476 26 E N 3.880 124.179 120.200 0.165 0.000 2.263 26 E HA 0.870 5.167 4.350 -0.089 0.000 0.264 26 E C -0.074 176.713 176.600 0.311 0.000 0.923 26 E CA -0.714 55.851 56.400 0.275 0.000 0.802 26 E CB 3.092 32.946 29.700 0.256 0.000 1.228 26 E HN 0.788 nan 8.360 nan 0.000 0.417 27 G N 1.238 110.245 108.800 0.346 0.000 2.340 27 G HA2 0.016 3.922 3.960 -0.089 0.000 0.300 27 G HA3 0.016 3.922 3.960 -0.089 0.000 0.300 27 G C -0.787 174.089 174.900 -0.040 0.000 1.488 27 G CA -0.939 44.291 45.100 0.216 0.000 0.878 27 G HN 0.317 nan 8.290 nan 0.000 0.618 28 N N -0.665 117.909 118.700 -0.211 0.000 2.297 28 N HA 0.168 4.855 4.740 -0.089 0.000 0.232 28 N C 0.976 176.543 175.510 0.094 0.000 1.311 28 N CA -0.266 52.676 53.050 -0.179 0.000 0.897 28 N CB 0.231 38.688 38.487 -0.050 0.000 1.137 28 N HN 0.466 nan 8.380 nan 0.000 0.449 29 I N 0.610 121.301 120.570 0.202 0.000 2.752 29 I HA -0.017 4.099 4.170 -0.089 0.000 0.289 29 I C 1.592 177.799 176.117 0.151 0.000 1.197 29 I CA 0.708 62.155 61.300 0.245 0.000 1.432 29 I CB -0.083 38.105 38.000 0.313 0.000 1.359 29 I HN 0.778 nan 8.210 nan 0.000 0.571 30 G N 4.009 112.885 108.800 0.126 0.000 2.153 30 G HA2 -0.326 3.580 3.960 -0.089 0.000 0.252 30 G HA3 -0.326 3.580 3.960 -0.089 0.000 0.252 30 G C 0.908 175.846 174.900 0.064 0.000 0.994 30 G CA 0.632 45.780 45.100 0.079 0.000 0.698 30 G HN 0.794 nan 8.290 nan 0.000 0.521 31 S N -0.836 114.906 115.700 0.069 0.000 2.522 31 S HA 0.398 4.814 4.470 -0.089 0.000 0.227 31 S C 2.000 176.624 174.600 0.040 0.000 0.986 31 S CA 1.184 59.410 58.200 0.043 0.000 0.929 31 S CB 0.237 63.459 63.200 0.037 0.000 0.769 31 S HN 2.340 nan 8.310 nan 0.000 0.529 32 G N 1.337 110.171 108.800 0.057 0.000 2.167 32 G HA2 -0.204 3.702 3.960 -0.089 0.000 0.194 32 G HA3 -0.204 3.702 3.960 -0.089 0.000 0.194 32 G C 0.529 175.482 174.900 0.087 0.000 1.027 32 G CA 0.171 45.308 45.100 0.062 0.000 0.717 32 G HN 0.472 nan 8.290 nan 0.000 0.501 33 K N -0.543 119.912 120.400 0.091 0.000 2.057 33 K HA -0.051 4.216 4.320 -0.089 0.000 0.207 33 K C 2.564 179.241 176.600 0.128 0.000 1.049 33 K CA 1.825 58.181 56.287 0.114 0.000 0.931 33 K CB -0.186 32.383 32.500 0.116 0.000 0.714 33 K HN 0.352 nan 8.250 nan 0.000 0.440 34 T N 0.615 115.217 114.554 0.080 0.000 2.812 34 T HA -0.096 4.200 4.350 -0.089 0.000 0.264 34 T C 1.938 176.654 174.700 0.028 0.000 1.042 34 T CA 1.582 63.711 62.100 0.048 0.000 1.140 34 T CB -0.320 68.560 68.868 0.020 0.000 0.870 34 T HN 0.238 nan 8.240 nan 0.000 0.445 35 T N 1.122 115.685 114.554 0.016 0.000 2.665 35 T HA -0.155 4.141 4.350 -0.089 0.000 0.268 35 T C 1.619 176.200 174.700 -0.197 0.000 1.035 35 T CA 1.424 63.490 62.100 -0.056 0.000 1.151 35 T CB -0.540 68.318 68.868 -0.016 0.000 0.862 35 T HN 0.473 nan 8.240 nan 0.000 0.438 36 Y N 1.216 121.411 120.300 -0.175 0.000 2.224 36 Y HA -0.019 4.477 4.550 -0.089 0.000 0.289 36 Y C 2.007 177.910 175.900 0.004 0.000 1.146 36 Y CA 1.046 59.055 58.100 -0.153 0.000 1.182 36 Y CB -0.372 38.108 38.460 0.033 0.000 0.983 36 Y HN 0.133 nan 8.280 nan 0.000 0.524 37 L N 0.158 121.457 121.223 0.126 0.000 2.217 37 L HA -0.196 4.090 4.340 -0.089 0.000 0.211 37 L C 1.678 178.635 176.870 0.145 0.000 1.107 37 L CA 0.769 55.700 54.840 0.151 0.000 0.783 37 L CB -0.455 41.658 42.059 0.090 0.000 0.919 37 L HN 0.237 nan 8.230 nan 0.000 0.442 38 N N -0.623 118.078 118.700 0.000 0.000 2.585 38 N HA -0.160 4.526 4.740 -0.089 0.000 0.188 38 N C 1.424 176.978 175.510 0.073 0.000 1.102 38 N CA 0.940 53.999 53.050 0.015 0.000 0.920 38 N CB -0.265 38.209 38.487 -0.022 0.000 0.963 38 N HN 0.565 nan 8.380 nan 0.000 0.447 39 H N -1.705 117.352 119.070 -0.021 0.000 2.502 39 H HA 0.063 4.566 4.556 -0.089 0.000 0.283 39 H C 0.583 175.719 175.328 -0.319 0.000 1.015 39 H CA 0.398 56.314 56.048 -0.220 0.000 1.298 39 H CB 0.145 29.671 29.762 -0.393 0.000 1.411 39 H HN 0.163 nan 8.280 nan 0.000 0.556 40 F N 0.395 120.340 119.950 -0.008 0.000 2.727 40 F HA 0.088 4.561 4.527 -0.089 0.000 0.302 40 F C 1.970 177.722 175.800 -0.080 0.000 1.097 40 F CA 0.003 58.023 58.000 0.034 0.000 1.330 40 F CB 0.077 39.153 39.000 0.127 0.000 1.084 40 F HN 0.125 nan 8.300 nan 0.000 0.578 41 E N 1.813 122.038 120.200 0.043 0.000 2.114 41 E HA -0.275 4.021 4.350 -0.089 0.000 0.199 41 E C 2.067 178.605 176.600 -0.103 0.000 1.008 41 E CA 1.917 58.308 56.400 -0.015 0.000 0.810 41 E CB 0.024 29.709 29.700 -0.024 0.000 0.739 41 E HN 0.493 nan 8.360 nan 0.000 0.456 42 K N -0.645 119.574 120.400 -0.303 0.000 2.365 42 K HA -0.134 4.132 4.320 -0.089 0.000 0.199 42 K C 0.810 177.263 176.600 -0.244 0.000 1.045 42 K CA 1.079 57.165 56.287 -0.334 0.000 0.962 42 K CB -0.128 32.094 32.500 -0.462 0.000 0.759 42 K HN 0.329 nan 8.250 nan 0.000 0.469 43 Y N 1.016 121.349 120.300 0.056 0.000 2.532 43 Y HA 0.211 4.707 4.550 -0.090 0.000 0.283 43 Y C 1.826 177.769 175.900 0.072 0.000 1.181 43 Y CA -0.849 57.290 58.100 0.065 0.000 1.256 43 Y CB 0.341 38.857 38.460 0.094 0.000 1.112 43 Y HN -0.105 nan 8.280 nan 0.000 0.521 44 K N 1.577 122.058 120.400 0.134 0.000 2.144 44 K HA -0.240 4.026 4.320 -0.089 0.000 0.209 44 K C 0.356 177.011 176.600 0.092 0.000 1.047 44 K CA 1.555 57.899 56.287 0.096 0.000 0.927 44 K CB -0.369 32.158 32.500 0.046 0.000 0.716 44 K HN 0.574 nan 8.250 nan 0.000 0.454 45 N N 0.286 119.042 118.700 0.092 0.000 2.362 45 N HA -0.014 4.673 4.740 -0.089 0.000 0.204 45 N C 0.013 175.571 175.510 0.081 0.000 1.166 45 N CA -0.069 53.026 53.050 0.074 0.000 0.831 45 N CB 0.406 38.928 38.487 0.059 0.000 1.008 45 N HN 0.174 nan 8.380 nan 0.000 0.472 46 D N -0.123 120.341 120.400 0.107 0.000 2.401 46 D HA 0.211 4.798 4.640 -0.089 0.000 0.269 46 D C -0.004 176.354 176.300 0.097 0.000 1.117 46 D CA 0.287 54.342 54.000 0.091 0.000 0.829 46 D CB 1.787 42.641 40.800 0.089 0.000 1.350 46 D HN 0.109 nan 8.370 nan 0.000 0.529 47 I N 1.217 121.861 120.570 0.125 0.000 2.533 47 I HA 0.208 4.324 4.170 -0.089 0.000 0.290 47 I C -0.329 175.841 176.117 0.088 0.000 1.056 47 I CA -0.801 60.569 61.300 0.117 0.000 1.057 47 I CB 2.984 41.087 38.000 0.172 0.000 1.240 47 I HN -0.095 nan 8.210 nan 0.000 0.423 48 C N 7.925 127.263 119.300 0.063 0.000 2.464 48 C HA 0.437 4.843 4.460 -0.089 0.000 0.370 48 C C 0.114 175.118 174.990 0.024 0.000 1.267 48 C CA -0.319 58.724 59.018 0.041 0.000 1.781 48 C CB -1.185 26.575 27.740 0.033 0.000 2.431 48 C HN 0.572 nan 8.230 nan 0.000 0.556 49 L N 7.617 128.851 121.223 0.020 0.000 2.276 49 L HA 0.459 4.745 4.340 -0.089 0.000 0.286 49 L C -0.342 176.519 176.870 -0.014 0.000 1.024 49 L CA -0.215 54.626 54.840 0.001 0.000 0.826 49 L CB 0.952 43.024 42.059 0.022 0.000 1.211 49 L HN 0.531 nan 8.230 nan 0.000 0.422 50 L N 4.295 125.498 121.223 -0.032 0.000 2.313 50 L HA 0.449 4.736 4.340 -0.089 0.000 0.273 50 L C 0.314 177.150 176.870 -0.056 0.000 1.028 50 L CA -0.249 54.561 54.840 -0.050 0.000 0.871 50 L CB 1.263 43.282 42.059 -0.067 0.000 1.242 50 L HN 0.626 nan 8.230 nan 0.000 0.434 51 T N -1.945 112.575 114.554 -0.056 0.000 2.910 51 T HA 0.444 4.740 4.350 -0.089 0.000 0.287 51 T C 0.157 174.800 174.700 -0.096 0.000 1.050 51 T CA -0.699 61.367 62.100 -0.056 0.000 1.011 51 T CB 1.901 70.753 68.868 -0.028 0.000 1.195 51 T HN 0.410 nan 8.240 nan 0.000 0.540 52 E N 0.981 121.122 120.200 -0.099 0.000 2.197 52 E HA -0.121 4.175 4.350 -0.089 0.000 0.184 52 E C -2.054 174.373 176.600 -0.288 0.000 1.439 52 E CA 0.351 56.658 56.400 -0.154 0.000 0.688 52 E CB -1.265 28.369 29.700 -0.109 0.000 1.090 52 E HN 0.582 nan 8.360 nan 0.000 0.341 53 P HA -0.125 nan 4.420 nan 0.000 0.225 53 P C 1.264 177.763 177.300 -1.335 0.000 1.148 53 P CA 1.005 63.688 63.100 -0.696 0.000 0.779 53 P CB 0.212 31.577 31.700 -0.559 0.000 0.780 54 V N 0.118 119.352 119.914 -1.134 0.000 2.453 54 V HA -0.247 3.819 4.120 -0.089 0.000 0.252 54 V C 2.296 178.123 176.094 -0.445 0.000 1.068 54 V CA 1.702 63.483 62.300 -0.864 0.000 1.070 54 V CB -1.179 30.495 31.823 -0.247 0.000 0.664 54 V HN 0.136 nan 8.190 nan 0.000 0.461 55 E N 0.873 120.867 120.200 -0.344 0.000 2.118 55 E HA -0.209 4.088 4.350 -0.089 0.000 0.195 55 E C 2.200 178.727 176.600 -0.123 0.000 0.992 55 E CA 1.317 57.616 56.400 -0.168 0.000 0.804 55 E CB -0.272 29.349 29.700 -0.133 0.000 0.741 55 E HN 0.679 nan 8.360 nan 0.000 0.458 56 K N -0.356 119.911 120.400 -0.221 0.000 2.097 56 K HA -0.105 4.162 4.320 -0.089 0.000 0.205 56 K C 2.004 178.759 176.600 0.260 0.000 1.050 56 K CA 1.078 57.362 56.287 -0.004 0.000 0.938 56 K CB -0.129 32.363 32.500 -0.014 0.000 0.718 56 K HN 0.174 nan 8.250 nan 0.000 0.442 57 W N 1.433 122.858 121.300 0.208 0.000 2.519 57 W HA 0.019 4.629 4.660 -0.082 0.000 0.266 57 W C 1.512 178.137 176.519 0.177 0.000 1.253 57 W CA 0.354 57.867 57.345 0.280 0.000 1.274 57 W CB -0.570 29.106 29.460 0.360 0.000 1.114 57 W HN 0.066 nan 8.180 nan 0.000 0.596 58 R N -0.015 120.642 120.500 0.261 0.000 2.275 58 R HA -0.030 4.257 4.340 -0.089 0.000 0.199 58 R C 0.240 176.582 176.300 0.069 0.000 0.989 58 R CA 0.516 56.699 56.100 0.139 0.000 1.016 58 R CB -0.223 30.127 30.300 0.083 0.000 0.918 58 R HN -0.108 nan 8.270 nan 0.000 0.473 59 N N 0.069 118.812 118.700 0.072 0.000 2.653 59 N HA 0.065 4.751 4.740 -0.089 0.000 0.261 59 N C -1.815 173.711 175.510 0.026 0.000 1.216 59 N CA -0.268 52.798 53.050 0.027 0.000 0.784 59 N CB 1.508 40.004 38.487 0.014 0.000 1.327 59 N HN -0.241 nan 8.380 nan 0.000 0.539 60 V N 3.793 123.690 119.914 -0.027 0.000 2.259 60 V HA 0.382 4.448 4.120 -0.089 0.000 0.267 60 V C 0.150 176.206 176.094 -0.063 0.000 1.051 60 V CA -0.810 61.438 62.300 -0.086 0.000 0.830 60 V CB 0.291 31.928 31.823 -0.309 0.000 1.080 60 V HN 0.742 nan 8.190 nan 0.000 0.467 61 N N 4.269 122.955 118.700 -0.022 0.000 2.725 61 N HA -0.232 4.455 4.740 -0.089 0.000 0.251 61 N C 1.252 176.749 175.510 -0.023 0.000 1.031 61 N CA 1.333 54.373 53.050 -0.016 0.000 0.720 61 N CB -1.024 37.453 38.487 -0.017 0.000 0.930 61 N HN 1.324 nan 8.380 nan 0.000 0.543 62 G N -2.868 105.918 108.800 -0.023 0.000 2.241 62 G HA2 -0.335 3.571 3.960 -0.089 0.000 0.244 62 G HA3 -0.335 3.571 3.960 -0.089 0.000 0.244 62 G C 0.062 174.935 174.900 -0.044 0.000 0.998 62 G CA 0.268 45.351 45.100 -0.027 0.000 0.621 62 G HN 0.466 nan 8.290 nan 0.000 0.519 63 V N 1.799 121.677 119.914 -0.060 0.000 2.498 63 V HA 0.488 4.555 4.120 -0.089 0.000 0.279 63 V C 0.376 176.413 176.094 -0.093 0.000 1.048 63 V CA -0.651 61.593 62.300 -0.095 0.000 0.967 63 V CB 1.702 33.459 31.823 -0.110 0.000 0.988 63 V HN 0.358 nan 8.190 nan 0.000 0.473 64 N N 4.497 123.126 118.700 -0.118 0.000 2.767 64 N HA 0.265 4.952 4.740 -0.089 0.000 0.238 64 N C 0.825 176.257 175.510 -0.130 0.000 1.083 64 N CA -0.096 52.906 53.050 -0.080 0.000 0.964 64 N CB 0.778 39.221 38.487 -0.073 0.000 1.252 64 N HN 0.679 nan 8.380 nan 0.000 0.512 65 L N 1.821 123.018 121.223 -0.044 0.000 2.083 65 L HA -0.192 4.094 4.340 -0.089 0.000 0.209 65 L C 2.027 178.852 176.870 -0.076 0.000 1.083 65 L CA 0.773 55.614 54.840 0.001 0.000 0.752 65 L CB -0.221 41.993 42.059 0.258 0.000 0.899 65 L HN 0.422 nan 8.230 nan 0.000 0.433 66 L N 0.280 121.504 121.223 0.002 0.000 2.012 66 L HA -0.253 4.033 4.340 -0.089 0.000 0.210 66 L C 2.475 179.204 176.870 -0.234 0.000 1.073 66 L CA 1.946 56.632 54.840 -0.257 0.000 0.748 66 L CB -0.526 41.602 42.059 0.114 0.000 0.891 66 L HN 0.278 nan 8.230 nan 0.000 0.431 67 E N -0.672 119.469 120.200 -0.099 0.000 2.047 67 E HA -0.224 4.072 4.350 -0.089 0.000 0.191 67 E C 2.281 178.783 176.600 -0.164 0.000 0.987 67 E CA 1.449 57.809 56.400 -0.066 0.000 0.799 67 E CB -0.261 29.393 29.700 -0.076 0.000 0.752 67 E HN 0.574 nan 8.360 nan 0.000 0.449 68 L N 0.747 121.773 121.223 -0.328 0.000 2.081 68 L HA -0.229 4.057 4.340 -0.089 0.000 0.212 68 L C 2.860 179.555 176.870 -0.292 0.000 1.080 68 L CA 1.163 55.685 54.840 -0.530 0.000 0.754 68 L CB -0.480 40.870 42.059 -1.183 0.000 0.893 68 L HN 0.419 nan 8.230 nan 0.000 0.433 69 M N -0.836 118.597 119.600 -0.278 0.000 2.086 69 M HA -0.262 4.165 4.480 -0.089 0.000 0.261 69 M C 2.299 178.461 176.300 -0.231 0.000 1.067 69 M CA 2.048 57.197 55.300 -0.252 0.000 1.116 69 M CB -0.564 31.604 32.600 -0.721 0.000 1.348 69 M HN 0.180 nan 8.290 nan 0.000 0.407 70 Y N 0.342 120.529 120.300 -0.188 0.000 2.293 70 Y HA -0.178 4.321 4.550 -0.086 0.000 0.291 70 Y C 2.423 178.270 175.900 -0.089 0.000 1.137 70 Y CA 1.160 59.177 58.100 -0.138 0.000 1.202 70 Y CB -0.048 38.328 38.460 -0.140 0.000 0.990 70 Y HN 0.282 nan 8.280 nan 0.000 0.537 71 K N -0.855 119.583 120.400 0.064 0.000 2.167 71 K HA -0.098 4.169 4.320 -0.089 0.000 0.203 71 K C 0.019 176.655 176.600 0.059 0.000 1.052 71 K CA 1.192 57.500 56.287 0.036 0.000 0.956 71 K CB 0.220 32.714 32.500 -0.011 0.000 0.735 71 K HN 0.003 nan 8.250 nan 0.000 0.451 72 D N -0.640 119.818 120.400 0.095 0.000 2.621 72 D HA 0.165 4.752 4.640 -0.089 0.000 0.274 72 D C -2.349 174.064 176.300 0.188 0.000 1.215 72 D CA -2.080 52.017 54.000 0.162 0.000 0.810 72 D CB 1.107 42.062 40.800 0.258 0.000 1.248 72 D HN -0.220 nan 8.370 nan 0.000 0.517 73 P HA -0.181 nan 4.420 nan 0.000 0.215 73 P C 1.373 178.721 177.300 0.080 0.000 1.157 73 P CA 1.131 64.279 63.100 0.080 0.000 0.874 73 P CB 0.324 32.052 31.700 0.048 0.000 0.790 74 K N -0.266 120.171 120.400 0.062 0.000 2.218 74 K HA -0.195 4.071 4.320 -0.089 0.000 0.205 74 K C 1.989 178.587 176.600 -0.003 0.000 1.046 74 K CA 1.334 57.641 56.287 0.033 0.000 0.933 74 K CB -0.255 32.261 32.500 0.027 0.000 0.728 74 K HN 0.268 nan 8.250 nan 0.000 0.454 75 K N -1.158 119.236 120.400 -0.011 0.000 2.287 75 K HA -0.016 4.250 4.320 -0.089 0.000 0.199 75 K C 1.268 177.661 176.600 -0.345 0.000 1.061 75 K CA 0.136 56.316 56.287 -0.179 0.000 0.976 75 K CB 0.235 32.614 32.500 -0.202 0.000 0.898 75 K HN 0.045 nan 8.250 nan 0.000 0.492 76 W N 0.280 121.578 121.300 -0.003 0.000 3.107 76 W HA 0.329 4.994 4.660 0.009 0.000 0.293 76 W C 1.780 178.318 176.519 0.030 0.000 1.239 76 W CA 0.169 57.514 57.345 0.001 0.000 1.653 76 W CB 0.497 29.940 29.460 -0.029 0.000 1.068 76 W HN 0.107 nan 8.180 nan 0.000 0.615 77 A N 0.455 123.385 122.820 0.184 0.000 1.940 77 A HA -0.230 4.037 4.320 -0.089 0.000 0.219 77 A C 2.029 179.719 177.584 0.177 0.000 1.176 77 A CA 1.627 53.770 52.037 0.176 0.000 0.631 77 A CB -0.576 18.499 19.000 0.125 0.000 0.814 77 A HN 0.215 nan 8.150 nan 0.000 0.446 78 M N -0.019 119.635 119.600 0.090 0.000 2.077 78 M HA -0.051 4.375 4.480 -0.089 0.000 0.261 78 M C -0.810 175.501 176.300 0.018 0.000 1.070 78 M CA 1.873 57.196 55.300 0.039 0.000 1.125 78 M CB -1.450 31.146 32.600 -0.005 0.000 1.339 78 M HN 0.220 nan 8.290 nan 0.000 0.409 79 P HA -0.190 nan 4.420 nan 0.000 0.217 79 P C 1.694 179.056 177.300 0.103 0.000 1.150 79 P CA 1.324 64.445 63.100 0.036 0.000 0.832 79 P CB -0.574 31.146 31.700 0.033 0.000 0.787 80 F N 1.665 121.646 119.950 0.052 0.000 2.075 80 F HA -0.173 4.295 4.527 -0.098 0.000 0.297 80 F C 2.327 178.050 175.800 -0.129 0.000 1.113 80 F CA 1.732 59.725 58.000 -0.011 0.000 1.218 80 F CB -0.948 38.034 39.000 -0.029 0.000 0.984 80 F HN -0.208 nan 8.300 nan 0.000 0.472 81 Q N -0.190 119.472 119.800 -0.230 0.000 2.167 81 Q HA -0.170 4.116 4.340 -0.089 0.000 0.202 81 Q C 2.559 178.342 176.000 -0.363 0.000 0.970 81 Q CA 1.464 57.051 55.803 -0.360 0.000 0.855 81 Q CB -0.935 27.763 28.738 -0.068 0.000 0.911 81 Q HN 0.486 nan 8.270 nan 0.000 0.438 82 S N -0.320 115.220 115.700 -0.266 0.000 2.383 82 S HA -0.162 4.254 4.470 -0.089 0.000 0.227 82 S C 1.790 176.199 174.600 -0.319 0.000 1.026 82 S CA 0.740 58.747 58.200 -0.322 0.000 0.981 82 S CB -0.166 62.875 63.200 -0.265 0.000 0.818 82 S HN 0.451 nan 8.310 nan 0.000 0.472 83 Y N 1.554 121.612 120.300 -0.404 0.000 2.286 83 Y HA 0.077 4.573 4.550 -0.090 0.000 0.293 83 Y C 2.176 177.791 175.900 -0.475 0.000 1.124 83 Y CA 0.990 58.874 58.100 -0.361 0.000 1.178 83 Y CB -0.446 37.859 38.460 -0.259 0.000 1.010 83 Y HN 0.105 nan 8.280 nan 0.000 0.536 84 V N -0.582 118.835 119.914 -0.829 0.000 2.295 84 V HA -0.330 3.736 4.120 -0.089 0.000 0.246 84 V C 2.255 178.041 176.094 -0.514 0.000 1.049 84 V CA 2.479 64.163 62.300 -1.026 0.000 1.024 84 V CB -1.050 29.956 31.823 -1.361 0.000 0.648 84 V HN 0.430 nan 8.190 nan 0.000 0.447 85 T N 0.484 114.787 114.554 -0.419 0.000 2.684 85 T HA -0.230 4.066 4.350 -0.089 0.000 0.267 85 T C 1.877 176.417 174.700 -0.266 0.000 1.036 85 T CA 2.049 63.995 62.100 -0.258 0.000 1.148 85 T CB -0.383 68.300 68.868 -0.308 0.000 0.863 85 T HN 0.324 nan 8.240 nan 0.000 0.436 86 L N 1.638 122.643 121.223 -0.364 0.000 1.994 86 L HA -0.122 4.164 4.340 -0.089 0.000 0.208 86 L C 2.760 179.458 176.870 -0.286 0.000 1.071 86 L CA 2.507 57.146 54.840 -0.334 0.000 0.745 86 L CB -1.350 40.483 42.059 -0.378 0.000 0.892 86 L HN 0.453 nan 8.230 nan 0.000 0.431 87 T N -3.702 110.627 114.554 -0.375 0.000 2.833 87 T HA -0.181 4.115 4.350 -0.089 0.000 0.269 87 T C 1.883 176.514 174.700 -0.115 0.000 1.054 87 T CA 1.396 63.356 62.100 -0.232 0.000 1.135 87 T CB -0.386 68.391 68.868 -0.151 0.000 0.869 87 T HN 0.223 nan 8.240 nan 0.000 0.466 88 M N 0.535 120.077 119.600 -0.097 0.000 2.099 88 M HA 0.178 4.604 4.480 -0.089 0.000 0.262 88 M C 2.308 178.570 176.300 -0.063 0.000 1.067 88 M CA 0.932 56.169 55.300 -0.105 0.000 1.124 88 M CB -1.447 31.120 32.600 -0.056 0.000 1.353 88 M HN 0.301 nan 8.290 nan 0.000 0.410 89 L N 0.805 122.028 121.223 0.001 0.000 2.079 89 L HA -0.210 4.076 4.340 -0.089 0.000 0.210 89 L C 2.370 179.273 176.870 0.055 0.000 1.081 89 L CA 1.898 56.776 54.840 0.063 0.000 0.752 89 L CB -0.743 41.310 42.059 -0.009 0.000 0.896 89 L HN 0.396 nan 8.230 nan 0.000 0.433 90 Q N -1.722 118.070 119.800 -0.014 0.000 2.119 90 Q HA -0.156 4.131 4.340 -0.089 0.000 0.201 90 Q C 2.231 178.232 176.000 0.001 0.000 0.972 90 Q CA 1.733 57.538 55.803 0.004 0.000 0.847 90 Q CB -0.138 28.576 28.738 -0.039 0.000 0.903 90 Q HN 0.482 nan 8.270 nan 0.000 0.433 91 S N -0.264 115.398 115.700 -0.063 0.000 2.371 91 S HA -0.111 4.306 4.470 -0.089 0.000 0.224 91 S C 1.673 176.227 174.600 -0.078 0.000 1.029 91 S CA 0.646 58.785 58.200 -0.101 0.000 0.978 91 S CB -0.206 62.881 63.200 -0.187 0.000 0.833 91 S HN 0.421 nan 8.310 nan 0.000 0.466 92 H N 1.391 120.445 119.070 -0.027 0.000 2.352 92 H HA -0.055 4.446 4.556 -0.090 0.000 0.299 92 H C 2.409 177.727 175.328 -0.016 0.000 1.097 92 H CA 1.869 57.895 56.048 -0.036 0.000 1.311 92 H CB -0.628 29.089 29.762 -0.076 0.000 1.377 92 H HN 0.550 nan 8.280 nan 0.000 0.504 93 T N -1.831 112.807 114.554 0.141 0.000 3.122 93 T HA 0.463 4.759 4.350 -0.089 0.000 0.250 93 T C 0.868 175.603 174.700 0.057 0.000 1.067 93 T CA 0.110 62.266 62.100 0.094 0.000 0.966 93 T CB -0.134 68.854 68.868 0.200 0.000 1.002 93 T HN 0.332 nan 8.240 nan 0.000 0.542 94 A N 3.073 125.924 122.820 0.052 0.000 2.520 94 A HA 0.520 4.786 4.320 -0.089 0.000 0.245 94 A C -2.368 175.228 177.584 0.020 0.000 1.072 94 A CA -1.213 50.845 52.037 0.036 0.000 0.761 94 A CB -0.197 18.814 19.000 0.017 0.000 1.004 94 A HN 0.309 nan 8.150 nan 0.000 0.499 95 P HA 0.387 nan 4.420 nan 0.000 0.271 95 P C -0.155 177.154 177.300 0.015 0.000 1.216 95 P CA 0.200 63.304 63.100 0.007 0.000 0.776 95 P CB 1.123 32.828 31.700 0.008 0.000 0.881 96 T N 1.355 115.918 114.554 0.016 0.000 2.886 96 T HA 0.243 4.539 4.350 -0.089 0.000 0.330 96 T C 0.451 175.166 174.700 0.025 0.000 1.488 96 T CA -0.564 61.549 62.100 0.022 0.000 1.054 96 T CB 0.693 69.578 68.868 0.028 0.000 1.348 96 T HN 0.165 nan 8.240 nan 0.000 0.489 97 N N 1.315 120.031 118.700 0.026 0.000 2.387 97 N HA 0.113 4.800 4.740 -0.089 0.000 0.176 97 N C 0.226 175.756 175.510 0.034 0.000 1.022 97 N CA 0.403 53.469 53.050 0.027 0.000 0.883 97 N CB 0.082 38.583 38.487 0.024 0.000 1.019 97 N HN 0.554 nan 8.380 nan 0.000 0.435 98 K N 1.420 121.843 120.400 0.039 0.000 2.552 98 K HA -0.087 4.179 4.320 -0.089 0.000 0.276 98 K C 0.983 177.616 176.600 0.055 0.000 0.960 98 K CA 0.647 56.963 56.287 0.047 0.000 0.961 98 K CB 0.676 33.209 32.500 0.054 0.000 0.902 98 K HN 0.095 nan 8.250 nan 0.000 0.515 99 K N 0.638 121.072 120.400 0.057 0.000 2.400 99 K HA 0.025 4.291 4.320 -0.089 0.000 0.194 99 K C 0.014 176.674 176.600 0.102 0.000 1.033 99 K CA 0.217 56.544 56.287 0.066 0.000 1.021 99 K CB 0.091 32.617 32.500 0.042 0.000 0.808 99 K HN 0.247 nan 8.250 nan 0.000 0.505 100 L N 0.674 121.959 121.223 0.104 0.000 2.401 100 L HA 0.375 4.662 4.340 -0.089 0.000 0.266 100 L C -1.670 175.266 176.870 0.111 0.000 0.991 100 L CA -0.554 54.372 54.840 0.144 0.000 0.818 100 L CB 1.907 44.046 42.059 0.134 0.000 1.321 100 L HN -0.233 nan 8.230 nan 0.000 0.413 101 K N 5.156 125.623 120.400 0.112 0.000 2.471 101 K HA 0.683 4.949 4.320 -0.089 0.000 0.252 101 K C -1.778 174.839 176.600 0.029 0.000 0.938 101 K CA -0.468 55.853 56.287 0.058 0.000 0.796 101 K CB 1.285 33.816 32.500 0.051 0.000 1.161 101 K HN 0.668 nan 8.250 nan 0.000 0.425 102 I N 4.936 125.496 120.570 -0.016 0.000 2.436 102 I HA 0.388 4.504 4.170 -0.089 0.000 0.289 102 I C -0.503 175.585 176.117 -0.048 0.000 1.010 102 I CA -0.794 60.470 61.300 -0.061 0.000 1.098 102 I CB 1.974 39.852 38.000 -0.203 0.000 1.266 102 I HN 0.500 nan 8.210 nan 0.000 0.434 103 M N 4.580 124.166 119.600 -0.024 0.000 2.535 103 M HA 0.376 4.802 4.480 -0.089 0.000 0.314 103 M C -0.470 175.835 176.300 0.009 0.000 1.153 103 M CA -0.600 54.683 55.300 -0.028 0.000 0.924 103 M CB 2.610 35.173 32.600 -0.061 0.000 1.710 103 M HN 0.488 nan 8.290 nan 0.000 0.451 104 E N 3.219 123.421 120.200 0.003 0.000 2.167 104 E HA 0.323 4.619 4.350 -0.089 0.000 0.284 104 E C -0.641 176.001 176.600 0.070 0.000 1.016 104 E CA -0.306 56.121 56.400 0.046 0.000 0.817 104 E CB 0.617 30.331 29.700 0.024 0.000 1.080 104 E HN 0.468 nan 8.360 nan 0.000 0.397 105 R N 0.906 121.494 120.500 0.147 0.000 3.876 105 R HA -0.165 4.121 4.340 -0.089 0.000 0.488 105 R C -0.988 175.412 176.300 0.166 0.000 0.241 105 R CA 0.926 57.149 56.100 0.205 0.000 1.529 105 R CB -1.857 28.569 30.300 0.211 0.000 1.077 105 R HN 0.939 nan 8.270 nan 0.000 0.529 106 S N -1.905 113.910 115.700 0.192 0.000 2.636 106 S HA 0.448 4.864 4.470 -0.089 0.000 0.266 106 S C 0.696 175.337 174.600 0.069 0.000 1.147 106 S CA -0.371 57.947 58.200 0.197 0.000 0.815 106 S CB 1.154 64.603 63.200 0.414 0.000 1.119 106 S HN 0.728 nan 8.310 nan 0.000 0.470 107 I N 0.233 120.792 120.570 -0.018 0.000 2.614 107 I HA -0.002 4.114 4.170 -0.089 0.000 0.258 107 I C 1.365 177.126 176.117 -0.594 0.000 1.189 107 I CA 1.176 62.285 61.300 -0.319 0.000 1.462 107 I CB -0.243 37.510 38.000 -0.411 0.000 1.092 107 I HN 0.681 nan 8.210 nan 0.000 0.442 108 F N 0.714 120.495 119.950 -0.282 0.000 2.206 108 F HA -0.183 4.291 4.527 -0.089 0.000 0.298 108 F C 2.852 178.122 175.800 -0.883 0.000 1.090 108 F CA 1.219 58.804 58.000 -0.693 0.000 1.323 108 F CB -0.708 38.087 39.000 -0.343 0.000 1.028 108 F HN 0.148 nan 8.300 nan 0.000 0.492 109 S N 0.352 115.888 115.700 -0.272 0.000 2.428 109 S HA -0.023 4.393 4.470 -0.089 0.000 0.230 109 S C 2.141 176.735 174.600 -0.009 0.000 1.014 109 S CA 0.537 58.628 58.200 -0.183 0.000 0.957 109 S CB -0.759 62.636 63.200 0.326 0.000 0.784 109 S HN 0.265 nan 8.310 nan 0.000 0.499 110 A N 2.451 125.236 122.820 -0.058 0.000 1.898 110 A HA -0.021 4.245 4.320 -0.089 0.000 0.216 110 A C 2.314 179.832 177.584 -0.110 0.000 1.181 110 A CA 1.440 53.468 52.037 -0.015 0.000 0.620 110 A CB -0.624 18.302 19.000 -0.124 0.000 0.819 110 A HN 0.546 nan 8.150 nan 0.000 0.442 111 R N -1.591 118.612 120.500 -0.495 0.000 2.052 111 R HA -0.067 4.219 4.340 -0.089 0.000 0.226 111 R C 2.016 178.084 176.300 -0.387 0.000 1.145 111 R CA 1.554 57.228 56.100 -0.710 0.000 0.952 111 R CB -0.472 28.920 30.300 -1.514 0.000 0.847 111 R HN 0.629 nan 8.270 nan 0.000 0.431 112 Y N -0.599 119.431 120.300 -0.450 0.000 2.352 112 Y HA -0.216 4.281 4.550 -0.089 0.000 0.292 112 Y C 2.364 178.054 175.900 -0.351 0.000 1.136 112 Y CA 0.351 58.178 58.100 -0.455 0.000 1.227 112 Y CB 0.166 38.127 38.460 -0.831 0.000 0.991 112 Y HN 0.239 nan 8.280 nan 0.000 0.545 113 C N -1.950 117.223 119.300 -0.211 0.000 2.426 113 C HA 0.090 4.496 4.460 -0.089 0.000 0.318 113 C C 2.268 177.084 174.990 -0.290 0.000 1.451 113 C CA -0.269 58.563 59.018 -0.310 0.000 2.090 113 C CB -1.080 26.319 27.740 -0.569 0.000 2.151 113 C HN 0.360 nan 8.230 nan 0.000 0.608 114 F N 1.471 121.407 119.950 -0.023 0.000 2.128 114 F HA -0.071 4.400 4.527 -0.093 0.000 0.295 114 F C 2.436 178.284 175.800 0.081 0.000 1.100 114 F CA 1.365 59.397 58.000 0.053 0.000 1.260 114 F CB -1.044 38.004 39.000 0.081 0.000 1.009 114 F HN -0.059 nan 8.300 nan 0.000 0.476 115 V N 0.005 120.064 119.914 0.241 0.000 2.343 115 V HA -0.268 3.799 4.120 -0.089 0.000 0.247 115 V C 2.386 178.611 176.094 0.218 0.000 1.051 115 V CA 2.125 64.569 62.300 0.241 0.000 1.036 115 V CB -0.531 31.450 31.823 0.263 0.000 0.654 115 V HN 0.240 nan 8.190 nan 0.000 0.451 116 E N 1.147 121.435 120.200 0.147 0.000 2.051 116 E HA -0.246 4.050 4.350 -0.089 0.000 0.192 116 E C 1.945 178.558 176.600 0.021 0.000 0.991 116 E CA 1.975 58.424 56.400 0.081 0.000 0.799 116 E CB -0.559 29.167 29.700 0.043 0.000 0.748 116 E HN 0.608 nan 8.360 nan 0.000 0.449 117 N N -0.701 118.009 118.700 0.018 0.000 2.188 117 N HA -0.084 4.602 4.740 -0.089 0.000 0.184 117 N C 1.686 177.254 175.510 0.097 0.000 1.018 117 N CA 1.533 54.597 53.050 0.024 0.000 0.858 117 N CB -0.098 38.365 38.487 -0.041 0.000 0.989 117 N HN 0.232 nan 8.380 nan 0.000 0.426 118 M N -0.521 119.168 119.600 0.148 0.000 2.374 118 M HA -0.055 4.372 4.480 -0.089 0.000 0.264 118 M C 2.176 178.533 176.300 0.094 0.000 1.067 118 M CA 0.802 56.201 55.300 0.165 0.000 1.103 118 M CB -0.048 32.675 32.600 0.206 0.000 1.402 118 M HN 0.176 nan 8.290 nan 0.000 0.444 119 R N 0.740 121.261 120.500 0.035 0.000 2.062 119 R HA -0.072 4.215 4.340 -0.089 0.000 0.229 119 R C 2.136 178.390 176.300 -0.075 0.000 1.128 119 R CA 1.292 57.340 56.100 -0.087 0.000 0.960 119 R CB 0.015 30.079 30.300 -0.393 0.000 0.855 119 R HN 0.275 nan 8.270 nan 0.000 0.432 120 R N 0.661 121.130 120.500 -0.052 0.000 2.096 120 R HA -0.112 4.174 4.340 -0.089 0.000 0.235 120 R C 1.749 178.058 176.300 0.014 0.000 1.127 120 R CA 1.849 57.933 56.100 -0.027 0.000 0.968 120 R CB -0.469 29.821 30.300 -0.015 0.000 0.861 120 R HN 0.601 nan 8.270 nan 0.000 0.440 121 N N -0.566 118.166 118.700 0.053 0.000 2.383 121 N HA 0.013 4.699 4.740 -0.089 0.000 0.192 121 N C 0.751 176.294 175.510 0.056 0.000 1.141 121 N CA 0.464 53.556 53.050 0.070 0.000 0.851 121 N CB 0.773 39.334 38.487 0.123 0.000 0.976 121 N HN 0.232 nan 8.380 nan 0.000 0.465 122 G N 0.302 109.126 108.800 0.039 0.000 2.179 122 G HA2 -0.357 3.550 3.960 -0.089 0.000 0.260 122 G HA3 -0.357 3.550 3.960 -0.089 0.000 0.260 122 G C 0.974 175.902 174.900 0.047 0.000 0.977 122 G CA 0.474 45.594 45.100 0.034 0.000 0.641 122 G HN 0.399 nan 8.290 nan 0.000 0.533 123 S N -0.473 115.267 115.700 0.067 0.000 2.383 123 S HA 0.089 4.505 4.470 -0.089 0.000 0.229 123 S C 1.095 175.739 174.600 0.074 0.000 1.030 123 S CA 0.911 59.155 58.200 0.074 0.000 1.002 123 S CB -0.018 63.241 63.200 0.098 0.000 0.829 123 S HN 0.508 nan 8.310 nan 0.000 0.467 124 L N 2.580 123.853 121.223 0.083 0.000 2.276 124 L HA 0.315 4.601 4.340 -0.089 0.000 0.286 124 L C 0.044 176.962 176.870 0.080 0.000 1.024 124 L CA -0.622 54.276 54.840 0.096 0.000 0.826 124 L CB 1.058 43.209 42.059 0.153 0.000 1.211 124 L HN 0.087 nan 8.230 nan 0.000 0.422 125 E N 2.267 122.505 120.200 0.064 0.000 2.422 125 E HA -0.105 4.191 4.350 -0.089 0.000 0.260 125 E C 0.568 177.221 176.600 0.088 0.000 1.108 125 E CA -0.003 56.429 56.400 0.053 0.000 0.943 125 E CB 0.911 30.632 29.700 0.035 0.000 0.961 125 E HN 0.562 nan 8.360 nan 0.000 0.443 126 Q N 1.570 121.416 119.800 0.076 0.000 2.152 126 Q HA -0.171 4.115 4.340 -0.089 0.000 0.206 126 Q C 1.835 177.922 176.000 0.144 0.000 0.985 126 Q CA 1.941 57.817 55.803 0.123 0.000 0.863 126 Q CB -0.362 28.426 28.738 0.083 0.000 0.904 126 Q HN 0.767 nan 8.270 nan 0.000 0.422 127 G N 0.280 109.130 108.800 0.083 0.000 2.432 127 G HA2 -0.234 3.672 3.960 -0.089 0.000 0.219 127 G HA3 -0.234 3.672 3.960 -0.089 0.000 0.219 127 G C 1.269 176.204 174.900 0.058 0.000 1.135 127 G CA 0.839 45.973 45.100 0.057 0.000 0.767 127 G HN 0.303 nan 8.290 nan 0.000 0.550 128 M N -1.131 118.514 119.600 0.076 0.000 2.193 128 M HA 0.094 4.520 4.480 -0.089 0.000 0.265 128 M C 2.309 178.672 176.300 0.105 0.000 1.071 128 M CA 0.893 56.235 55.300 0.070 0.000 1.140 128 M CB -0.300 32.339 32.600 0.066 0.000 1.369 128 M HN 0.278 nan 8.290 nan 0.000 0.423 129 Y N 1.872 122.196 120.300 0.040 0.000 2.128 129 Y HA -0.266 4.226 4.550 -0.097 0.000 0.284 129 Y C 2.094 178.032 175.900 0.064 0.000 1.154 129 Y CA 1.753 59.889 58.100 0.059 0.000 1.149 129 Y CB -0.497 37.997 38.460 0.057 0.000 0.976 129 Y HN 0.256 nan 8.280 nan 0.000 0.505 130 N N -0.529 118.145 118.700 -0.044 0.000 2.120 130 N HA -0.160 4.526 4.740 -0.089 0.000 0.188 130 N C 1.793 177.231 175.510 -0.120 0.000 1.024 130 N CA 1.997 54.971 53.050 -0.127 0.000 0.852 130 N CB -0.834 37.654 38.487 0.001 0.000 1.003 130 N HN 0.398 nan 8.380 nan 0.000 0.424 131 T N 2.369 116.893 114.554 -0.050 0.000 2.684 131 T HA -0.030 4.266 4.350 -0.089 0.000 0.267 131 T C 2.202 176.915 174.700 0.021 0.000 1.036 131 T CA 0.745 62.838 62.100 -0.012 0.000 1.148 131 T CB -0.318 68.571 68.868 0.035 0.000 0.863 131 T HN 0.131 nan 8.240 nan 0.000 0.436 132 L N 0.744 121.945 121.223 -0.037 0.000 2.012 132 L HA -0.111 4.175 4.340 -0.089 0.000 0.210 132 L C 2.955 179.729 176.870 -0.159 0.000 1.073 132 L CA 1.236 56.003 54.840 -0.122 0.000 0.748 132 L CB -0.525 41.479 42.059 -0.092 0.000 0.891 132 L HN 0.174 nan 8.230 nan 0.000 0.431 133 E N -0.035 120.070 120.200 -0.159 0.000 2.110 133 E HA -0.194 4.103 4.350 -0.089 0.000 0.193 133 E C 2.144 178.738 176.600 -0.010 0.000 0.988 133 E CA 0.946 57.305 56.400 -0.069 0.000 0.804 133 E CB -0.082 29.418 29.700 -0.334 0.000 0.745 133 E HN 0.439 nan 8.360 nan 0.000 0.458 134 E N -0.425 119.730 120.200 -0.074 0.000 2.153 134 E HA -0.172 4.125 4.350 -0.089 0.000 0.194 134 E C 1.953 178.501 176.600 -0.087 0.000 0.988 134 E CA 0.545 56.889 56.400 -0.093 0.000 0.811 134 E CB -0.388 29.210 29.700 -0.170 0.000 0.746 134 E HN 0.401 nan 8.360 nan 0.000 0.466 135 W N 0.331 121.542 121.300 -0.148 0.000 2.379 135 W HA -0.159 4.443 4.660 -0.096 0.000 0.307 135 W C 2.176 178.639 176.519 -0.092 0.000 1.200 135 W CA 0.999 58.252 57.345 -0.153 0.000 1.297 135 W CB -0.633 28.633 29.460 -0.324 0.000 1.140 135 W HN 0.154 nan 8.180 nan 0.000 0.507 136 Y N 0.378 120.790 120.300 0.186 0.000 2.165 136 Y HA -0.293 4.204 4.550 -0.089 0.000 0.286 136 Y C 2.325 178.260 175.900 0.058 0.000 1.155 136 Y CA 1.500 59.639 58.100 0.064 0.000 1.164 136 Y CB -0.465 37.974 38.460 -0.034 0.000 0.978 136 Y HN -0.123 nan 8.280 nan 0.000 0.513 137 K N -0.545 119.977 120.400 0.204 0.000 2.026 137 K HA -0.205 4.062 4.320 -0.089 0.000 0.208 137 K C 1.870 178.544 176.600 0.124 0.000 1.048 137 K CA 1.735 58.100 56.287 0.131 0.000 0.929 137 K CB -0.503 32.048 32.500 0.085 0.000 0.713 137 K HN 0.198 nan 8.250 nan 0.000 0.439 138 F N 1.831 121.768 119.950 -0.022 0.000 2.216 138 F HA -0.131 4.343 4.527 -0.088 0.000 0.300 138 F C 1.759 177.577 175.800 0.030 0.000 1.085 138 F CA 1.157 59.128 58.000 -0.049 0.000 1.326 138 F CB -0.060 38.828 39.000 -0.185 0.000 1.027 138 F HN -0.075 nan 8.300 nan 0.000 0.497 139 I N 0.127 120.740 120.570 0.072 0.000 2.315 139 I HA -0.239 3.878 4.170 -0.089 0.000 0.248 139 I C 2.145 178.226 176.117 -0.060 0.000 1.117 139 I CA 1.311 62.611 61.300 -0.000 0.000 1.404 139 I CB -0.506 37.577 38.000 0.139 0.000 1.071 139 I HN 0.157 nan 8.210 nan 0.000 0.419 140 E N 0.776 120.975 120.200 -0.002 0.000 2.153 140 E HA -0.244 4.053 4.350 -0.089 0.000 0.194 140 E C 1.760 178.337 176.600 -0.038 0.000 0.988 140 E CA 1.239 57.644 56.400 0.008 0.000 0.811 140 E CB -0.063 29.669 29.700 0.054 0.000 0.746 140 E HN 0.611 nan 8.360 nan 0.000 0.466 141 E N -0.001 120.131 120.200 -0.114 0.000 2.340 141 E HA -0.032 4.265 4.350 -0.089 0.000 0.194 141 E C 1.897 178.368 176.600 -0.216 0.000 0.996 141 E CA 0.875 57.191 56.400 -0.139 0.000 0.869 141 E CB 0.367 29.989 29.700 -0.129 0.000 0.835 141 E HN 0.128 nan 8.360 nan 0.000 0.493 142 S N -0.181 115.294 115.700 -0.376 0.000 2.505 142 S HA 0.235 4.651 4.470 -0.089 0.000 0.216 142 S C 0.631 175.159 174.600 -0.119 0.000 1.018 142 S CA -0.357 57.633 58.200 -0.350 0.000 0.911 142 S CB 0.382 63.118 63.200 -0.772 0.000 0.818 142 S HN -0.002 nan 8.310 nan 0.000 0.497 143 I N 1.791 122.321 120.570 -0.067 0.000 2.647 143 I HA 0.367 4.484 4.170 -0.089 0.000 0.295 143 I C -0.915 175.247 176.117 0.075 0.000 1.078 143 I CA -0.954 60.386 61.300 0.067 0.000 1.048 143 I CB 2.019 40.070 38.000 0.085 0.000 1.239 143 I HN 0.165 nan 8.210 nan 0.000 0.421 144 H N 5.405 124.485 119.070 0.016 0.000 2.668 144 H HA 0.467 4.970 4.556 -0.089 0.000 0.303 144 H C -1.265 174.050 175.328 -0.022 0.000 1.074 144 H CA -0.159 55.883 56.048 -0.010 0.000 1.406 144 H CB 1.020 30.767 29.762 -0.025 0.000 1.442 144 H HN 0.208 nan 8.280 nan 0.000 0.482 145 V N 6.331 125.905 119.914 -0.568 0.000 2.304 145 V HA 0.110 4.177 4.120 -0.089 0.000 0.278 145 V C -0.101 175.671 176.094 -0.537 0.000 1.018 145 V CA -0.904 61.092 62.300 -0.506 0.000 0.814 145 V CB 0.790 32.339 31.823 -0.456 0.000 1.021 145 V HN 0.751 nan 8.190 nan 0.000 0.440 146 Q N 3.535 123.052 119.800 -0.472 0.000 2.271 146 Q HA 0.521 4.807 4.340 -0.089 0.000 0.273 146 Q C -0.066 175.884 176.000 -0.084 0.000 1.051 146 Q CA 0.425 56.092 55.803 -0.226 0.000 0.901 146 Q CB 1.013 29.727 28.738 -0.040 0.000 1.174 146 Q HN 0.917 nan 8.270 nan 0.000 0.385 147 A N 4.917 127.689 122.820 -0.080 0.000 2.651 147 A HA 0.342 4.609 4.320 -0.089 0.000 0.290 147 A C -0.567 176.928 177.584 -0.149 0.000 1.185 147 A CA -0.676 51.330 52.037 -0.052 0.000 0.746 147 A CB 0.730 19.746 19.000 0.027 0.000 1.213 147 A HN 0.835 nan 8.150 nan 0.000 0.429 148 D N 0.732 120.950 120.400 -0.303 0.000 2.338 148 D HA 0.163 4.749 4.640 -0.089 0.000 0.224 148 D C 0.095 176.225 176.300 -0.284 0.000 0.967 148 D CA 0.918 54.646 54.000 -0.453 0.000 0.896 148 D CB 0.520 40.559 40.800 -1.269 0.000 1.028 148 D HN 0.449 nan 8.370 nan 0.000 0.493 149 L N 0.412 121.490 121.223 -0.242 0.000 2.445 149 L HA 0.470 4.756 4.340 -0.089 0.000 0.262 149 L C -1.846 175.011 176.870 -0.023 0.000 0.974 149 L CA -0.608 54.202 54.840 -0.050 0.000 0.822 149 L CB 2.592 44.712 42.059 0.101 0.000 1.339 149 L HN -0.206 nan 8.230 nan 0.000 0.409 150 I N 5.350 125.909 120.570 -0.019 0.000 2.418 150 I HA 0.425 4.542 4.170 -0.089 0.000 0.287 150 I C -0.743 175.368 176.117 -0.010 0.000 1.008 150 I CA -0.424 60.863 61.300 -0.021 0.000 1.104 150 I CB 1.814 39.750 38.000 -0.108 0.000 1.264 150 I HN 0.480 nan 8.210 nan 0.000 0.438 151 I N 6.699 127.278 120.570 0.015 0.000 2.297 151 I HA 0.135 4.251 4.170 -0.089 0.000 0.291 151 I C -0.836 175.292 176.117 0.019 0.000 1.033 151 I CA -0.648 60.649 61.300 -0.006 0.000 1.253 151 I CB 0.662 38.632 38.000 -0.050 0.000 1.396 151 I HN 0.454 nan 8.210 nan 0.000 0.476 152 Y N 8.112 128.331 120.300 -0.135 0.000 2.454 152 Y HA 0.383 4.880 4.550 -0.089 0.000 0.345 152 Y C -0.421 175.409 175.900 -0.116 0.000 0.970 152 Y CA -1.344 56.683 58.100 -0.123 0.000 1.204 152 Y CB 0.588 38.957 38.460 -0.151 0.000 1.122 152 Y HN 0.379 nan 8.280 nan 0.000 0.514 153 L N 8.080 129.247 121.223 -0.094 0.000 2.404 153 L HA 0.312 4.599 4.340 -0.089 0.000 0.277 153 L C 0.609 177.226 176.870 -0.423 0.000 1.184 153 L CA -0.101 54.588 54.840 -0.251 0.000 1.013 153 L CB -0.126 41.850 42.059 -0.138 0.000 1.318 153 L HN 0.511 nan 8.230 nan 0.000 0.435 154 R N 2.437 122.494 120.500 -0.739 0.000 2.401 154 R HA 0.268 4.554 4.340 -0.089 0.000 0.299 154 R C 0.145 176.297 176.300 -0.246 0.000 1.064 154 R CA 0.194 55.861 56.100 -0.723 0.000 1.000 154 R CB 0.691 30.562 30.300 -0.715 0.000 0.973 154 R HN 0.682 nan 8.270 nan 0.000 0.438 155 T N -0.284 114.218 114.554 -0.087 0.000 2.778 155 T HA 0.459 4.755 4.350 -0.089 0.000 0.293 155 T C -0.474 174.172 174.700 -0.090 0.000 1.144 155 T CA -0.877 61.191 62.100 -0.054 0.000 1.010 155 T CB 1.444 70.291 68.868 -0.035 0.000 1.325 155 T HN 0.492 nan 8.240 nan 0.000 0.515 156 S N -0.108 115.513 115.700 -0.132 0.000 2.565 156 S HA 0.541 4.957 4.470 -0.089 0.000 0.290 156 S C -2.114 172.367 174.600 -0.198 0.000 1.150 156 S CA -1.405 56.647 58.200 -0.246 0.000 1.058 156 S CB 1.209 64.329 63.200 -0.133 0.000 1.032 156 S HN 0.495 nan 8.310 nan 0.000 0.510 157 P HA -0.143 nan 4.420 nan 0.000 0.217 157 P C 0.963 178.271 177.300 0.013 0.000 1.151 157 P CA 1.391 64.439 63.100 -0.087 0.000 0.849 157 P CB 0.053 31.705 31.700 -0.080 0.000 0.787 158 E N -0.919 119.272 120.200 -0.015 0.000 2.051 158 E HA -0.124 4.173 4.350 -0.089 0.000 0.192 158 E C 2.012 178.660 176.600 0.079 0.000 0.991 158 E CA 1.037 57.455 56.400 0.030 0.000 0.799 158 E CB -1.096 28.598 29.700 -0.009 0.000 0.748 158 E HN 0.014 nan 8.360 nan 0.000 0.449 159 V N 1.134 121.068 119.914 0.033 0.000 2.295 159 V HA -0.297 3.769 4.120 -0.089 0.000 0.246 159 V C 2.260 178.390 176.094 0.061 0.000 1.049 159 V CA 1.865 64.188 62.300 0.039 0.000 1.024 159 V CB -0.914 30.914 31.823 0.008 0.000 0.648 159 V HN 0.372 nan 8.190 nan 0.000 0.447 160 A N -0.905 121.951 122.820 0.059 0.000 1.908 160 A HA -0.305 3.961 4.320 -0.089 0.000 0.218 160 A C 2.177 179.821 177.584 0.101 0.000 1.181 160 A CA 2.267 54.348 52.037 0.073 0.000 0.627 160 A CB -0.864 18.181 19.000 0.076 0.000 0.818 160 A HN 0.661 nan 8.150 nan 0.000 0.445 161 Y N 0.866 121.182 120.300 0.026 0.000 2.224 161 Y HA -0.209 4.287 4.550 -0.091 0.000 0.289 161 Y C 2.270 178.185 175.900 0.025 0.000 1.146 161 Y CA 2.202 60.322 58.100 0.033 0.000 1.182 161 Y CB -0.175 38.301 38.460 0.027 0.000 0.983 161 Y HN 0.508 nan 8.280 nan 0.000 0.524 162 E N -0.157 120.127 120.200 0.140 0.000 2.031 162 E HA -0.227 4.069 4.350 -0.089 0.000 0.193 162 E C 2.265 178.852 176.600 -0.023 0.000 0.994 162 E CA 1.412 57.851 56.400 0.065 0.000 0.800 162 E CB -0.217 29.535 29.700 0.086 0.000 0.752 162 E HN 0.483 nan 8.360 nan 0.000 0.447 163 R N 0.513 121.011 120.500 -0.004 0.000 2.096 163 R HA -0.101 4.185 4.340 -0.089 0.000 0.235 163 R C 2.429 178.704 176.300 -0.043 0.000 1.127 163 R CA 1.054 57.148 56.100 -0.011 0.000 0.968 163 R CB -0.351 29.957 30.300 0.013 0.000 0.861 163 R HN 0.217 nan 8.270 nan 0.000 0.440 164 I N 1.051 121.575 120.570 -0.077 0.000 2.286 164 I HA -0.284 3.832 4.170 -0.089 0.000 0.248 164 I C 2.307 178.330 176.117 -0.157 0.000 1.115 164 I CA 1.468 62.704 61.300 -0.106 0.000 1.392 164 I CB -0.170 37.744 38.000 -0.144 0.000 1.065 164 I HN 0.229 nan 8.210 nan 0.000 0.418 165 R N 0.404 120.768 120.500 -0.226 0.000 2.276 165 R HA 0.024 4.311 4.340 -0.089 0.000 0.196 165 R C 1.796 178.035 176.300 -0.102 0.000 0.961 165 R CA 0.337 56.317 56.100 -0.200 0.000 1.024 165 R CB -0.361 29.773 30.300 -0.278 0.000 0.940 165 R HN 0.365 nan 8.270 nan 0.000 0.480 166 Q N 0.801 120.559 119.800 -0.071 0.000 2.187 166 Q HA -0.001 4.285 4.340 -0.089 0.000 0.199 166 Q C 2.025 178.005 176.000 -0.032 0.000 0.957 166 Q CA 1.004 56.785 55.803 -0.037 0.000 0.857 166 Q CB 0.017 28.744 28.738 -0.019 0.000 0.929 166 Q HN 0.344 nan 8.270 nan 0.000 0.453 167 R N 0.779 121.257 120.500 -0.036 0.000 2.092 167 R HA -0.038 4.248 4.340 -0.089 0.000 0.231 167 R C 0.617 176.899 176.300 -0.031 0.000 1.119 167 R CA 1.017 57.102 56.100 -0.025 0.000 0.970 167 R CB -0.098 30.192 30.300 -0.017 0.000 0.864 167 R HN 0.156 nan 8.270 nan 0.000 0.440 168 A N 1.013 123.804 122.820 -0.049 0.000 2.739 168 A HA -0.215 4.052 4.320 -0.089 0.000 0.296 168 A C -0.477 177.082 177.584 -0.042 0.000 1.488 168 A CA 0.971 52.977 52.037 -0.052 0.000 0.746 168 A CB -1.843 17.133 19.000 -0.040 0.000 1.047 168 A HN 0.506 nan 8.150 nan 0.000 0.477 169 R N 0.515 120.992 120.500 -0.038 0.000 2.449 169 R HA 0.263 4.549 4.340 -0.089 0.000 0.296 169 R C 1.874 178.149 176.300 -0.042 0.000 1.047 169 R CA 0.396 56.482 56.100 -0.024 0.000 1.018 169 R CB 0.459 30.759 30.300 0.001 0.000 0.962 169 R HN 0.904 nan 8.270 nan 0.000 0.428 170 S N 2.612 118.292 115.700 -0.033 0.000 2.387 170 S HA -0.239 4.177 4.470 -0.089 0.000 0.230 170 S C 1.228 175.793 174.600 -0.059 0.000 1.035 170 S CA 1.443 59.617 58.200 -0.043 0.000 1.014 170 S CB -0.117 63.065 63.200 -0.031 0.000 0.836 170 S HN 0.635 nan 8.310 nan 0.000 0.466 171 E N 1.592 121.770 120.200 -0.037 0.000 2.153 171 E HA -0.051 4.246 4.350 -0.089 0.000 0.194 171 E C 1.827 178.293 176.600 -0.224 0.000 0.988 171 E CA 1.268 57.650 56.400 -0.029 0.000 0.811 171 E CB -0.244 29.518 29.700 0.103 0.000 0.746 171 E HN 0.732 nan 8.360 nan 0.000 0.466 172 E N 0.005 120.073 120.200 -0.221 0.000 2.479 172 E HA -0.003 4.294 4.350 -0.089 0.000 0.193 172 E C 1.413 177.848 176.600 -0.276 0.000 1.049 172 E CA 0.376 56.563 56.400 -0.355 0.000 0.870 172 E CB 0.215 29.817 29.700 -0.163 0.000 0.944 172 E HN 0.229 nan 8.360 nan 0.000 0.492 173 S N -0.578 115.003 115.700 -0.200 0.000 2.440 173 S HA -0.177 4.239 4.470 -0.089 0.000 0.238 173 S C 1.733 176.259 174.600 -0.125 0.000 1.010 173 S CA 0.753 58.870 58.200 -0.139 0.000 0.972 173 S CB -0.267 62.877 63.200 -0.094 0.000 0.774 173 S HN 0.328 nan 8.310 nan 0.000 0.501 174 C N 1.554 120.749 119.300 -0.174 0.000 2.906 174 C HA 0.463 4.870 4.460 -0.089 0.000 0.274 174 C C 0.669 175.590 174.990 -0.114 0.000 1.257 174 C CA -0.839 58.109 59.018 -0.117 0.000 1.695 174 C CB -0.998 26.678 27.740 -0.106 0.000 1.958 174 C HN 0.409 nan 8.230 nan 0.000 0.619 175 V N 5.196 125.009 119.914 -0.169 0.000 2.434 175 V HA 0.113 4.179 4.120 -0.089 0.000 0.281 175 V C -1.420 174.763 176.094 0.149 0.000 1.005 175 V CA -0.249 62.011 62.300 -0.068 0.000 1.089 175 V CB -0.287 31.512 31.823 -0.040 0.000 0.978 175 V HN 0.394 nan 8.190 nan 0.000 0.474 176 P HA 0.150 nan 4.420 nan 0.000 0.276 176 P C 0.712 178.169 177.300 0.261 0.000 1.244 176 P CA -0.610 62.612 63.100 0.203 0.000 0.801 176 P CB 1.532 33.302 31.700 0.116 0.000 1.006 177 L N 2.469 123.763 121.223 0.119 0.000 2.127 177 L HA -0.171 4.115 4.340 -0.089 0.000 0.211 177 L C 2.254 179.189 176.870 0.108 0.000 1.089 177 L CA 1.944 56.817 54.840 0.054 0.000 0.757 177 L CB -0.890 41.048 42.059 -0.201 0.000 0.899 177 L HN 0.310 nan 8.230 nan 0.000 0.434 178 K N -1.688 118.778 120.400 0.110 0.000 2.097 178 K HA -0.244 4.023 4.320 -0.089 0.000 0.206 178 K C 2.122 178.835 176.600 0.190 0.000 1.049 178 K CA 1.774 58.134 56.287 0.121 0.000 0.933 178 K CB -0.547 32.019 32.500 0.111 0.000 0.717 178 K HN 0.317 nan 8.250 nan 0.000 0.442 179 Y N 1.921 122.282 120.300 0.103 0.000 2.128 179 Y HA -0.195 4.301 4.550 -0.089 0.000 0.284 179 Y C 1.807 177.791 175.900 0.139 0.000 1.154 179 Y CA 1.351 59.528 58.100 0.128 0.000 1.149 179 Y CB -0.305 38.252 38.460 0.162 0.000 0.976 179 Y HN -0.063 nan 8.280 nan 0.000 0.505 180 L N -0.338 120.997 121.223 0.187 0.000 2.141 180 L HA -0.244 4.042 4.340 -0.089 0.000 0.209 180 L C 2.395 179.317 176.870 0.086 0.000 1.094 180 L CA 1.405 56.308 54.840 0.106 0.000 0.763 180 L CB -0.555 41.616 42.059 0.187 0.000 0.908 180 L HN 0.301 nan 8.230 nan 0.000 0.437 181 Q N -0.115 119.741 119.800 0.094 0.000 2.119 181 Q HA -0.192 4.094 4.340 -0.089 0.000 0.201 181 Q C 2.040 178.108 176.000 0.113 0.000 0.972 181 Q CA 1.323 57.189 55.803 0.105 0.000 0.847 181 Q CB -0.047 28.737 28.738 0.076 0.000 0.903 181 Q HN 0.561 nan 8.270 nan 0.000 0.433 182 E N 0.838 121.070 120.200 0.054 0.000 2.051 182 E HA -0.160 4.136 4.350 -0.089 0.000 0.192 182 E C 2.055 178.640 176.600 -0.024 0.000 0.991 182 E CA 0.866 57.276 56.400 0.015 0.000 0.799 182 E CB -0.098 29.603 29.700 0.001 0.000 0.748 182 E HN 0.285 nan 8.360 nan 0.000 0.449 183 L N 0.348 121.511 121.223 -0.100 0.000 2.083 183 L HA -0.205 4.081 4.340 -0.089 0.000 0.209 183 L C 2.637 179.608 176.870 0.168 0.000 1.083 183 L CA 1.287 56.072 54.840 -0.092 0.000 0.752 183 L CB -0.486 41.434 42.059 -0.232 0.000 0.899 183 L HN 0.225 nan 8.230 nan 0.000 0.433 184 H N 0.342 119.453 119.070 0.069 0.000 2.290 184 H HA -0.179 4.323 4.556 -0.090 0.000 0.298 184 H C 2.194 177.616 175.328 0.157 0.000 1.087 184 H CA 1.844 57.962 56.048 0.118 0.000 1.291 184 H CB 0.150 29.958 29.762 0.076 0.000 1.369 184 H HN 0.140 nan 8.280 nan 0.000 0.492 185 E N 0.513 120.741 120.200 0.046 0.000 2.085 185 E HA -0.162 4.134 4.350 -0.089 0.000 0.194 185 E C 2.653 179.251 176.600 -0.002 0.000 0.994 185 E CA 1.074 57.471 56.400 -0.006 0.000 0.801 185 E CB -0.496 29.235 29.700 0.052 0.000 0.743 185 E HN 0.525 nan 8.360 nan 0.000 0.453 186 L N 0.006 121.235 121.223 0.010 0.000 2.083 186 L HA -0.212 4.075 4.340 -0.089 0.000 0.209 186 L C 2.401 179.271 176.870 0.001 0.000 1.083 186 L CA 1.257 56.086 54.840 -0.018 0.000 0.752 186 L CB -0.376 41.629 42.059 -0.089 0.000 0.899 186 L HN 0.181 nan 8.230 nan 0.000 0.433 187 H N -0.846 118.207 119.070 -0.028 0.000 2.389 187 H HA -0.107 4.395 4.556 -0.090 0.000 0.299 187 H C 2.275 177.474 175.328 -0.214 0.000 1.081 187 H CA 1.060 57.077 56.048 -0.051 0.000 1.345 187 H CB 0.178 29.893 29.762 -0.078 0.000 1.393 187 H HN 0.188 nan 8.280 nan 0.000 0.520 188 E N 0.652 120.815 120.200 -0.062 0.000 2.031 188 E HA -0.159 4.137 4.350 -0.089 0.000 0.193 188 E C 1.715 178.317 176.600 0.004 0.000 0.994 188 E CA 1.163 57.517 56.400 -0.078 0.000 0.800 188 E CB -0.221 29.437 29.700 -0.070 0.000 0.752 188 E HN 0.561 nan 8.360 nan 0.000 0.447 189 D N -0.198 120.267 120.400 0.107 0.000 2.123 189 D HA -0.176 4.411 4.640 -0.089 0.000 0.196 189 D C 1.722 178.089 176.300 0.112 0.000 0.992 189 D CA 0.920 55.014 54.000 0.157 0.000 0.833 189 D CB -0.397 40.448 40.800 0.075 0.000 0.954 189 D HN 0.288 nan 8.370 nan 0.000 0.455 190 W N 1.258 122.466 121.300 -0.154 0.000 2.480 190 W HA 0.066 4.674 4.660 -0.086 0.000 0.299 190 W C 1.848 178.243 176.519 -0.207 0.000 1.187 190 W CA 0.678 57.900 57.345 -0.206 0.000 1.347 190 W CB -0.591 28.741 29.460 -0.214 0.000 1.121 190 W HN -0.129 nan 8.180 nan 0.000 0.533 191 L N 0.024 120.902 121.223 -0.575 0.000 2.375 191 L HA 0.025 4.311 4.340 -0.089 0.000 0.215 191 L C 2.131 178.755 176.870 -0.411 0.000 1.108 191 L CA 0.667 55.035 54.840 -0.787 0.000 0.830 191 L CB -0.281 41.103 42.059 -1.125 0.000 0.959 191 L HN 0.002 nan 8.230 nan 0.000 0.457 192 I N -1.774 118.606 120.570 -0.318 0.000 3.194 192 I HA -0.051 4.066 4.170 -0.089 0.000 0.271 192 I C 1.948 177.866 176.117 -0.330 0.000 1.150 192 I CA 0.219 61.332 61.300 -0.312 0.000 1.440 192 I CB 0.073 37.839 38.000 -0.390 0.000 1.276 192 I HN 0.199 nan 8.210 nan 0.000 0.457 193 H N 2.601 121.635 119.070 -0.060 0.000 2.539 193 H HA 0.083 4.585 4.556 -0.090 0.000 0.269 193 H C 0.331 175.628 175.328 -0.052 0.000 0.980 193 H CA 0.275 56.297 56.048 -0.044 0.000 1.152 193 H CB 0.031 29.774 29.762 -0.032 0.000 1.407 193 H HN 0.385 nan 8.280 nan 0.000 0.564 194 Q N 0.844 120.644 119.800 -0.001 0.000 2.406 194 Q HA -0.233 4.054 4.340 -0.089 0.000 0.339 194 Q C -0.054 175.948 176.000 0.003 0.000 1.337 194 Q CA 0.442 56.234 55.803 -0.017 0.000 0.985 194 Q CB -1.305 27.406 28.738 -0.046 0.000 1.216 194 Q HN 0.324 nan 8.270 nan 0.000 0.415 195 R N 0.222 120.731 120.500 0.016 0.000 2.313 195 R HA 0.199 4.485 4.340 -0.089 0.000 0.199 195 R C 0.287 176.524 176.300 -0.104 0.000 0.958 195 R CA 0.232 56.315 56.100 -0.027 0.000 1.047 195 R CB 0.169 30.459 30.300 -0.017 0.000 0.955 195 R HN 0.273 nan 8.270 nan 0.000 0.481 196 R N -0.272 120.154 120.500 -0.124 0.000 2.686 196 R HA 0.357 4.643 4.340 -0.089 0.000 0.286 196 R C -2.400 173.760 176.300 -0.233 0.000 0.969 196 R CA -2.535 53.339 56.100 -0.376 0.000 0.898 196 R CB 1.358 31.161 30.300 -0.828 0.000 1.183 196 R HN -0.307 nan 8.270 nan 0.000 0.456 197 P HA 0.018 nan 4.420 nan 0.000 0.251 197 P C -0.672 176.612 177.300 -0.027 0.000 1.624 197 P CA 0.640 63.686 63.100 -0.090 0.000 0.907 197 P CB 0.291 31.976 31.700 -0.025 0.000 1.867 198 Q N -0.453 119.361 119.800 0.022 0.000 2.333 198 Q HA 0.203 4.489 4.340 -0.089 0.000 0.365 198 Q C -0.144 175.839 176.000 -0.027 0.000 0.882 198 Q CA -0.071 55.720 55.803 -0.020 0.000 1.124 198 Q CB -0.574 28.240 28.738 0.127 0.000 1.345 198 Q HN -0.184 nan 8.270 nan 0.000 0.409 199 S N 0.405 116.075 115.700 -0.051 0.000 4.053 199 S HA 0.096 4.512 4.470 -0.089 0.000 0.184 199 S C 0.617 175.175 174.600 -0.071 0.000 1.324 199 S CA -0.102 58.061 58.200 -0.062 0.000 0.956 199 S CB -1.318 61.855 63.200 -0.045 0.000 1.503 199 S HN 0.679 nan 8.310 nan 0.000 0.440 200 C N 1.155 120.399 119.300 -0.093 0.000 2.560 200 C HA 0.659 5.065 4.460 -0.089 0.000 0.359 200 C C -0.149 174.796 174.990 -0.074 0.000 2.885 200 C CA -1.178 57.792 59.018 -0.078 0.000 1.861 200 C CB -0.004 27.678 27.740 -0.095 0.000 2.588 200 C HN 0.413 nan 8.230 nan 0.000 0.397 201 K N 0.508 120.875 120.400 -0.055 0.000 2.159 201 K HA 0.720 4.986 4.320 -0.089 0.000 0.266 201 K C -1.274 175.293 176.600 -0.054 0.000 0.975 201 K CA -0.247 56.015 56.287 -0.040 0.000 0.865 201 K CB 1.766 34.267 32.500 0.001 0.000 1.087 201 K HN 0.513 nan 8.250 nan 0.000 0.446 202 V N 3.555 123.430 119.914 -0.066 0.000 2.604 202 V HA 0.354 4.421 4.120 -0.089 0.000 0.305 202 V C -1.149 174.929 176.094 -0.027 0.000 1.043 202 V CA -1.023 61.231 62.300 -0.076 0.000 0.888 202 V CB 1.702 33.434 31.823 -0.151 0.000 0.995 202 V HN 0.536 nan 8.190 nan 0.000 0.429 203 L N 6.084 127.306 121.223 -0.002 0.000 2.294 203 L HA 0.642 4.929 4.340 -0.089 0.000 0.283 203 L C -0.435 176.438 176.870 0.006 0.000 1.015 203 L CA 0.038 54.885 54.840 0.013 0.000 0.831 203 L CB 1.522 43.605 42.059 0.039 0.000 1.217 203 L HN 0.453 nan 8.230 nan 0.000 0.420 204 V N 6.244 126.154 119.914 -0.007 0.000 2.498 204 V HA 0.419 4.485 4.120 -0.089 0.000 0.279 204 V C -0.171 175.868 176.094 -0.091 0.000 1.048 204 V CA -0.390 61.879 62.300 -0.052 0.000 0.967 204 V CB 1.229 33.023 31.823 -0.048 0.000 0.988 204 V HN 0.538 nan 8.190 nan 0.000 0.473 205 L N 3.740 124.866 121.223 -0.161 0.000 2.385 205 L HA 0.454 4.740 4.340 -0.089 0.000 0.273 205 L C 0.001 176.775 176.870 -0.161 0.000 0.990 205 L CA -0.179 54.586 54.840 -0.126 0.000 0.821 205 L CB 1.778 43.764 42.059 -0.122 0.000 1.279 205 L HN 0.602 nan 8.230 nan 0.000 0.412 206 D N 2.909 123.250 120.400 -0.098 0.000 2.359 206 D HA 0.177 4.763 4.640 -0.089 0.000 0.250 206 D C 0.287 176.547 176.300 -0.065 0.000 1.264 206 D CA 0.104 54.051 54.000 -0.089 0.000 0.911 206 D CB 1.378 42.149 40.800 -0.049 0.000 1.056 206 D HN 0.658 nan 8.370 nan 0.000 0.499 207 A N 3.945 126.710 122.820 -0.091 0.000 2.411 207 A HA 0.045 4.311 4.320 -0.089 0.000 0.251 207 A C 0.695 178.266 177.584 -0.022 0.000 1.317 207 A CA -0.278 51.730 52.037 -0.049 0.000 0.904 207 A CB 0.167 19.124 19.000 -0.072 0.000 0.993 207 A HN 0.435 nan 8.150 nan 0.000 0.504 208 D N 0.637 121.024 120.400 -0.022 0.000 2.690 208 D HA 0.226 4.812 4.640 -0.089 0.000 0.236 208 D C -0.018 176.286 176.300 0.006 0.000 1.218 208 D CA 0.065 54.060 54.000 -0.009 0.000 0.829 208 D CB -0.135 40.656 40.800 -0.017 0.000 1.009 208 D HN 0.409 nan 8.370 nan 0.000 0.482 209 L N -0.439 120.795 121.223 0.018 0.000 3.573 209 L HA -0.342 3.944 4.340 -0.089 0.000 0.578 209 L C 0.249 177.134 176.870 0.026 0.000 1.299 209 L CA 0.568 55.427 54.840 0.031 0.000 0.914 209 L CB -2.376 39.700 42.059 0.028 0.000 1.563 209 L HN 0.460 nan 8.230 nan 0.000 0.860 210 N N 0.000 118.716 118.700 0.026 0.000 1.763 210 N HA 0.000 4.686 4.740 -0.089 0.000 0.220 210 N CA 0.000 nan 53.050 nan 0.000 0.885 210 N CB 0.000 nan 38.487 nan 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667