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 1zwl_1_A DATA FIRST_RESID 4 DATA SEQUENCE PYILVLYYSR HGATAEMARQ IARGVEQGGF EARVRTVPAV STXXXXXXXX DATA SEQUENCE XXXXGALYAT LEDLKNCAGL ALGSPTRFGN MASPLKYFLD GTSSLWLTGS DATA SEQUENCE LVGKPAAVFT STASLHGGQE TTQLSMLLPL LHHGMLVLGI PYXXXXXXXX DATA SEQUENCE XXGGTPYGAS HFAGADGKRS LDEHELTLCR ALGKRLAETA GKLE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.592 177.300 0.487 0.000 1.155 4 P CA 0.000 63.229 63.100 0.215 0.000 0.800 4 P CB 0.000 31.760 31.700 0.100 0.000 0.726 5 Y N 0.538 121.037 120.300 0.331 0.000 2.485 5 Y HA 0.739 5.289 4.550 -0.001 0.000 0.345 5 Y C -0.619 175.352 175.900 0.118 0.000 0.998 5 Y CA -1.651 56.599 58.100 0.249 0.000 1.059 5 Y CB 1.220 39.760 38.460 0.133 0.000 1.234 5 Y HN -0.305 nan 8.280 nan 0.000 0.461 6 I N 5.104 125.758 120.570 0.140 0.000 2.331 6 I HA 0.194 4.364 4.170 -0.001 0.000 0.292 6 I C -0.440 175.791 176.117 0.189 0.000 0.998 6 I CA -0.795 60.499 61.300 -0.011 0.000 1.267 6 I CB 1.238 39.193 38.000 -0.076 0.000 1.386 6 I HN 0.681 nan 8.210 nan 0.000 0.476 7 L N 8.517 129.835 121.223 0.160 0.000 2.360 7 L HA 0.241 4.581 4.340 -0.001 0.000 0.276 7 L C -0.198 176.775 176.870 0.171 0.000 1.121 7 L CA 0.253 55.236 54.840 0.239 0.000 0.845 7 L CB 0.892 43.086 42.059 0.224 0.000 1.143 7 L HN 0.307 nan 8.230 nan 0.000 0.452 8 V N 7.143 127.170 119.914 0.188 0.000 2.257 8 V HA 0.286 4.405 4.120 -0.001 0.000 0.269 8 V C -0.269 175.999 176.094 0.290 0.000 1.040 8 V CA -0.546 61.887 62.300 0.223 0.000 0.813 8 V CB 0.861 32.779 31.823 0.159 0.000 1.065 8 V HN 0.607 nan 8.190 nan 0.000 0.457 9 L N 7.407 128.784 121.223 0.256 0.000 2.282 9 L HA 0.744 5.083 4.340 -0.001 0.000 0.288 9 L C -0.705 176.293 176.870 0.213 0.000 1.033 9 L CA -0.063 54.875 54.840 0.163 0.000 0.807 9 L CB 0.874 42.961 42.059 0.047 0.000 1.209 9 L HN 0.639 nan 8.230 nan 0.000 0.423 10 Y N 3.430 123.734 120.300 0.006 0.000 2.638 10 Y HA 0.593 5.142 4.550 -0.002 0.000 0.335 10 Y C -2.046 173.878 175.900 0.040 0.000 1.155 10 Y CA -1.492 56.602 58.100 -0.011 0.000 1.046 10 Y CB 0.958 39.458 38.460 0.067 0.000 1.303 10 Y HN 0.598 nan 8.280 nan 0.000 0.460 11 Y N 1.473 121.704 120.300 -0.115 0.000 2.429 11 Y HA 0.744 5.293 4.550 -0.000 0.000 0.342 11 Y C -0.951 175.004 175.900 0.092 0.000 1.004 11 Y CA -0.732 57.274 58.100 -0.156 0.000 1.075 11 Y CB 2.187 40.589 38.460 -0.097 0.000 1.214 11 Y HN 0.876 nan 8.280 nan 0.000 0.455 12 S N 4.579 119.776 115.700 -0.839 0.000 2.546 12 S HA 0.448 4.918 4.470 -0.001 0.000 0.272 12 S C -0.255 173.873 174.600 -0.787 0.000 1.140 12 S CA -0.763 57.158 58.200 -0.464 0.000 0.920 12 S CB 1.625 64.853 63.200 0.047 0.000 1.083 12 S HN 0.877 nan 8.310 nan 0.000 0.476 13 R N 2.349 122.566 120.500 -0.472 0.000 2.102 13 R HA 0.335 4.674 4.340 -0.001 0.000 0.208 13 R C 0.510 176.528 176.300 -0.471 0.000 1.131 13 R CA 1.492 57.322 56.100 -0.449 0.000 1.054 13 R CB -0.424 29.681 30.300 -0.325 0.000 0.954 13 R HN 0.816 nan 8.270 nan 0.000 0.465 14 H N -1.106 117.941 119.070 -0.038 0.000 2.469 14 H HA 0.384 4.939 4.556 -0.001 0.000 0.286 14 H C 0.512 175.825 175.328 -0.025 0.000 1.106 14 H CA 0.268 56.304 56.048 -0.021 0.000 1.055 14 H CB 1.043 30.802 29.762 -0.005 0.000 1.618 14 H HN 0.529 nan 8.280 nan 0.000 0.559 15 G N 0.591 109.405 108.800 0.024 0.000 2.267 15 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.257 15 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.257 15 G C 1.570 176.461 174.900 -0.015 0.000 0.998 15 G CA 0.462 45.566 45.100 0.007 0.000 0.620 15 G HN 0.562 nan 8.290 nan 0.000 0.529 16 A N -0.195 122.632 122.820 0.011 0.000 1.883 16 A HA 0.087 4.407 4.320 -0.001 0.000 0.217 16 A C 2.445 180.007 177.584 -0.035 0.000 1.186 16 A CA 2.994 55.017 52.037 -0.024 0.000 0.624 16 A CB -0.976 18.072 19.000 0.080 0.000 0.822 16 A HN 0.862 nan 8.150 nan 0.000 0.444 17 T N 0.105 114.681 114.554 0.036 0.000 2.821 17 T HA 0.080 4.429 4.350 -0.001 0.000 0.267 17 T C 2.195 176.840 174.700 -0.093 0.000 1.046 17 T CA 1.276 63.428 62.100 0.086 0.000 1.139 17 T CB -0.403 68.563 68.868 0.163 0.000 0.871 17 T HN 0.600 nan 8.240 nan 0.000 0.454 18 A N 1.648 124.374 122.820 -0.156 0.000 1.908 18 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 18 A C 2.339 179.731 177.584 -0.320 0.000 1.181 18 A CA 1.418 53.232 52.037 -0.372 0.000 0.627 18 A CB -0.448 18.526 19.000 -0.043 0.000 0.818 18 A HN 0.306 nan 8.150 nan 0.000 0.445 19 E N -0.238 119.841 120.200 -0.201 0.000 2.051 19 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 19 E C 2.121 178.582 176.600 -0.231 0.000 0.991 19 E CA 1.431 57.714 56.400 -0.196 0.000 0.799 19 E CB -0.328 29.259 29.700 -0.189 0.000 0.748 19 E HN 0.717 nan 8.360 nan 0.000 0.449 20 M N -0.080 119.387 119.600 -0.222 0.000 2.149 20 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 20 M C 2.385 178.405 176.300 -0.466 0.000 1.064 20 M CA 1.554 56.690 55.300 -0.273 0.000 1.102 20 M CB -0.326 32.202 32.600 -0.120 0.000 1.369 20 M HN 0.054 nan 8.290 nan 0.000 0.408 21 A N 0.553 123.112 122.820 -0.435 0.000 1.883 21 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 21 A C 2.200 179.582 177.584 -0.336 0.000 1.186 21 A CA 1.483 53.242 52.037 -0.464 0.000 0.624 21 A CB -0.527 18.085 19.000 -0.646 0.000 0.822 21 A HN 0.322 nan 8.150 nan 0.000 0.444 22 R N -0.541 119.793 120.500 -0.277 0.000 2.083 22 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 22 R C 2.230 178.430 176.300 -0.167 0.000 1.137 22 R CA 1.518 57.511 56.100 -0.178 0.000 0.951 22 R CB -0.815 29.398 30.300 -0.146 0.000 0.851 22 R HN 0.587 nan 8.270 nan 0.000 0.434 23 Q N 0.474 120.156 119.800 -0.197 0.000 2.084 23 Q HA -0.034 4.305 4.340 -0.001 0.000 0.202 23 Q C 2.357 178.249 176.000 -0.181 0.000 0.978 23 Q CA 1.152 56.853 55.803 -0.170 0.000 0.844 23 Q CB -0.399 28.238 28.738 -0.168 0.000 0.898 23 Q HN 0.383 nan 8.270 nan 0.000 0.426 24 I N 0.629 121.035 120.570 -0.272 0.000 2.208 24 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 24 I C 2.263 178.290 176.117 -0.150 0.000 1.097 24 I CA 1.046 62.188 61.300 -0.263 0.000 1.363 24 I CB -0.442 37.271 38.000 -0.479 0.000 1.051 24 I HN 0.089 nan 8.210 nan 0.000 0.413 25 A N 0.807 123.549 122.820 -0.131 0.000 1.917 25 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 25 A C 2.405 179.968 177.584 -0.035 0.000 1.182 25 A CA 1.839 53.843 52.037 -0.056 0.000 0.633 25 A CB -0.647 18.324 19.000 -0.047 0.000 0.819 25 A HN 0.336 nan 8.150 nan 0.000 0.448 26 R N -1.248 119.219 120.500 -0.055 0.000 2.070 26 R HA -0.097 4.242 4.340 -0.001 0.000 0.233 26 R C 2.506 178.791 176.300 -0.025 0.000 1.137 26 R CA 1.136 57.214 56.100 -0.036 0.000 0.945 26 R CB -0.895 29.377 30.300 -0.047 0.000 0.845 26 R HN 0.547 nan 8.270 nan 0.000 0.430 27 G N 0.816 109.591 108.800 -0.042 0.000 2.606 27 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.221 27 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.221 27 G C 1.467 176.367 174.900 0.000 0.000 1.152 27 G CA 1.418 46.501 45.100 -0.028 0.000 0.765 27 G HN 0.187 nan 8.290 nan 0.000 0.595 28 V N 0.584 120.500 119.914 0.004 0.000 2.295 28 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 28 V C 2.695 178.846 176.094 0.095 0.000 1.049 28 V CA 2.441 64.769 62.300 0.046 0.000 1.024 28 V CB -0.602 31.249 31.823 0.046 0.000 0.648 28 V HN 0.511 nan 8.190 nan 0.000 0.447 29 E N 0.254 120.496 120.200 0.069 0.000 2.085 29 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 29 E C 2.212 178.846 176.600 0.058 0.000 0.994 29 E CA 1.597 58.038 56.400 0.068 0.000 0.801 29 E CB -0.203 29.519 29.700 0.037 0.000 0.743 29 E HN 0.805 nan 8.360 nan 0.000 0.453 30 Q N -0.120 119.704 119.800 0.040 0.000 2.482 30 Q HA 0.009 4.349 4.340 -0.001 0.000 0.209 30 Q C 1.440 177.471 176.000 0.051 0.000 0.961 30 Q CA 0.958 56.781 55.803 0.033 0.000 0.945 30 Q CB 0.352 29.100 28.738 0.017 0.000 1.012 30 Q HN 0.153 nan 8.270 nan 0.000 0.515 31 G N 0.291 109.141 108.800 0.083 0.000 3.088 31 G HA2 0.325 4.285 3.960 -0.001 0.000 0.217 31 G HA3 0.325 4.285 3.960 -0.001 0.000 0.217 31 G C 0.868 175.878 174.900 0.184 0.000 1.159 31 G CA 0.059 45.231 45.100 0.120 0.000 0.760 31 G HN 0.602 nan 8.290 nan 0.000 0.550 32 G N -1.283 107.596 108.800 0.131 0.000 2.134 32 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.209 32 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.209 32 G C -0.117 174.747 174.900 -0.060 0.000 0.993 32 G CA -0.207 44.915 45.100 0.037 0.000 0.669 32 G HN 0.308 nan 8.290 nan 0.000 0.519 33 F N 0.765 120.727 119.950 0.020 0.000 2.603 33 F HA 0.568 5.094 4.527 -0.001 0.000 0.317 33 F C 0.424 176.251 175.800 0.045 0.000 1.066 33 F CA -0.812 57.209 58.000 0.035 0.000 0.941 33 F CB 1.406 40.426 39.000 0.033 0.000 1.291 33 F HN 0.211 nan 8.300 nan 0.000 0.472 34 E N 1.773 122.139 120.200 0.277 0.000 2.283 34 E HA 0.628 4.978 4.350 -0.001 0.000 0.278 34 E C -1.310 175.432 176.600 0.238 0.000 1.027 34 E CA -0.812 55.707 56.400 0.199 0.000 0.843 34 E CB 1.720 31.506 29.700 0.143 0.000 1.062 34 E HN 0.603 nan 8.360 nan 0.000 0.401 35 A N 4.421 127.331 122.820 0.150 0.000 2.260 35 A HA 0.305 4.624 4.320 -0.001 0.000 0.314 35 A C -0.119 177.527 177.584 0.104 0.000 1.257 35 A CA -0.774 51.343 52.037 0.134 0.000 0.871 35 A CB 0.486 19.531 19.000 0.075 0.000 1.166 35 A HN 0.713 nan 8.150 nan 0.000 0.522 36 R N 3.561 124.145 120.500 0.140 0.000 2.233 36 R HA 0.464 4.804 4.340 -0.001 0.000 0.334 36 R C -1.364 174.990 176.300 0.090 0.000 1.037 36 R CA -0.225 55.903 56.100 0.047 0.000 0.920 36 R CB 0.482 30.724 30.300 -0.097 0.000 1.137 36 R HN 0.475 nan 8.270 nan 0.000 0.492 37 V N 5.721 125.680 119.914 0.075 0.000 2.461 37 V HA 0.446 4.566 4.120 -0.001 0.000 0.275 37 V C 0.097 176.269 176.094 0.131 0.000 1.047 37 V CA -0.300 62.078 62.300 0.129 0.000 0.955 37 V CB 1.197 33.084 31.823 0.107 0.000 0.988 37 V HN 0.673 nan 8.190 nan 0.000 0.471 38 R N 2.229 122.828 120.500 0.165 0.000 2.668 38 R HA 0.619 4.958 4.340 -0.001 0.000 0.272 38 R C -0.368 175.874 176.300 -0.097 0.000 1.019 38 R CA -0.561 55.563 56.100 0.041 0.000 0.894 38 R CB 2.016 32.310 30.300 -0.010 0.000 1.228 38 R HN 0.719 nan 8.270 nan 0.000 0.460 39 T N -0.410 114.013 114.554 -0.218 0.000 2.804 39 T HA 0.750 5.099 4.350 -0.001 0.000 0.272 39 T C -0.788 173.785 174.700 -0.212 0.000 0.986 39 T CA -0.514 61.304 62.100 -0.469 0.000 0.999 39 T CB 1.243 69.736 68.868 -0.625 0.000 1.307 39 T HN 0.361 nan 8.240 nan 0.000 0.586 40 V N 0.269 120.077 119.914 -0.176 0.000 2.823 40 V HA 0.845 4.965 4.120 -0.001 0.000 0.312 40 V C -2.964 173.034 176.094 -0.161 0.000 1.072 40 V CA -2.681 59.503 62.300 -0.194 0.000 0.937 40 V CB 1.200 32.899 31.823 -0.208 0.000 1.013 40 V HN 0.701 nan 8.190 nan 0.000 0.430 41 P HA 0.437 nan 4.420 nan 0.000 0.279 41 P C 0.042 177.274 177.300 -0.114 0.000 1.239 41 P CA 0.119 62.950 63.100 -0.449 0.000 0.789 41 P CB 0.834 32.109 31.700 -0.708 0.000 0.933 42 A N 2.865 125.691 122.820 0.009 0.000 2.583 42 A HA 0.337 4.656 4.320 -0.001 0.000 0.231 42 A C 0.498 178.017 177.584 -0.109 0.000 1.065 42 A CA 0.166 52.190 52.037 -0.022 0.000 0.760 42 A CB -0.476 18.558 19.000 0.057 0.000 1.001 42 A HN 0.505 nan 8.150 nan 0.000 0.509 43 V N -0.244 119.567 119.914 -0.171 0.000 3.019 43 V HA 0.977 5.096 4.120 -0.001 0.000 0.317 43 V C -0.004 175.984 176.094 -0.177 0.000 1.094 43 V CA 0.162 62.324 62.300 -0.230 0.000 1.000 43 V CB 1.373 32.965 31.823 -0.386 0.000 1.060 43 V HN 1.928 nan 8.190 nan 0.000 0.443 44 S N 0.848 116.439 115.700 -0.180 0.000 2.703 44 S HA 0.832 5.302 4.470 -0.001 0.000 0.273 44 S C -0.346 174.178 174.600 -0.127 0.000 1.178 44 S CA -0.110 58.015 58.200 -0.126 0.000 0.838 44 S CB 1.391 64.544 63.200 -0.079 0.000 1.178 44 S HN 1.950 nan 8.310 nan 0.000 0.494 59 A N -0.853 121.986 122.820 0.032 0.000 2.566 59 A HA 0.698 5.017 4.320 -0.001 0.000 0.290 59 A C -1.664 175.850 177.584 -0.115 0.000 1.071 59 A CA -0.547 51.498 52.037 0.014 0.000 0.658 59 A CB 0.745 19.837 19.000 0.155 0.000 1.285 59 A HN 1.066 nan 8.150 nan 0.000 0.427 60 L N 0.744 121.898 121.223 -0.114 0.000 2.467 60 L HA 0.424 4.763 4.340 -0.001 0.000 0.270 60 L C -0.606 176.186 176.870 -0.129 0.000 1.205 60 L CA 0.254 54.978 54.840 -0.194 0.000 0.828 60 L CB 0.044 42.039 42.059 -0.108 0.000 1.101 60 L HN 0.594 nan 8.230 nan 0.000 0.479 61 Y N 2.459 122.724 120.300 -0.059 0.000 2.411 61 Y HA 0.409 4.959 4.550 -0.001 0.000 0.333 61 Y C 0.745 176.588 175.900 -0.094 0.000 1.186 61 Y CA -0.577 57.470 58.100 -0.089 0.000 1.381 61 Y CB 0.091 38.527 38.460 -0.040 0.000 1.273 61 Y HN 0.677 nan 8.280 nan 0.000 0.546 62 A N 2.070 124.886 122.820 -0.007 0.000 2.351 62 A HA 0.606 4.925 4.320 -0.001 0.000 0.257 62 A C 0.413 178.059 177.584 0.103 0.000 1.087 62 A CA 0.101 52.083 52.037 -0.092 0.000 0.798 62 A CB 0.063 18.778 19.000 -0.475 0.000 1.033 62 A HN 0.801 nan 8.150 nan 0.000 0.488 63 T N -0.999 113.685 114.554 0.217 0.000 2.907 63 T HA 0.515 4.865 4.350 -0.001 0.000 0.290 63 T C 0.827 175.727 174.700 0.333 0.000 1.066 63 T CA -0.654 61.618 62.100 0.286 0.000 1.012 63 T CB 0.577 69.541 68.868 0.160 0.000 1.184 63 T HN 0.338 nan 8.240 nan 0.000 0.522 64 L N 0.518 121.858 121.223 0.194 0.000 2.187 64 L HA -0.047 4.293 4.340 -0.001 0.000 0.213 64 L C 2.702 179.645 176.870 0.122 0.000 1.100 64 L CA 1.110 56.013 54.840 0.104 0.000 0.765 64 L CB -0.433 41.625 42.059 -0.001 0.000 0.904 64 L HN 0.679 nan 8.230 nan 0.000 0.437 65 E N 0.073 120.349 120.200 0.126 0.000 2.072 65 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 65 E C 1.775 178.479 176.600 0.174 0.000 0.985 65 E CA 1.033 57.506 56.400 0.122 0.000 0.801 65 E CB -0.296 29.463 29.700 0.099 0.000 0.750 65 E HN 0.493 nan 8.360 nan 0.000 0.452 66 D N 0.659 121.175 120.400 0.194 0.000 2.123 66 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 66 D C 2.205 178.676 176.300 0.285 0.000 0.992 66 D CA 0.682 54.840 54.000 0.263 0.000 0.833 66 D CB -0.134 40.780 40.800 0.189 0.000 0.954 66 D HN 0.174 nan 8.370 nan 0.000 0.455 67 L N 0.592 121.941 121.223 0.211 0.000 2.023 67 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 67 L C 2.598 179.510 176.870 0.070 0.000 1.073 67 L CA 0.972 55.893 54.840 0.136 0.000 0.745 67 L CB -0.243 41.888 42.059 0.119 0.000 0.900 67 L HN -0.059 nan 8.230 nan 0.000 0.435 68 K N 0.082 120.526 120.400 0.074 0.000 2.074 68 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 68 K C 1.154 177.777 176.600 0.039 0.000 1.048 68 K CA 1.758 58.072 56.287 0.046 0.000 0.926 68 K CB 0.047 32.580 32.500 0.054 0.000 0.713 68 K HN 0.335 nan 8.250 nan 0.000 0.444 69 N N 0.490 119.242 118.700 0.087 0.000 2.230 69 N HA 0.026 4.765 4.740 -0.001 0.000 0.202 69 N C 0.289 175.691 175.510 -0.180 0.000 1.119 69 N CA 0.223 53.312 53.050 0.065 0.000 0.851 69 N CB -0.144 38.467 38.487 0.207 0.000 0.990 69 N HN 0.324 nan 8.380 nan 0.000 0.497 70 C N -0.656 118.471 119.300 -0.289 0.000 2.649 70 C HA 0.665 5.124 4.460 -0.001 0.000 0.377 70 C C 1.847 176.585 174.990 -0.419 0.000 1.321 70 C CA -0.658 57.934 59.018 -0.709 0.000 2.368 70 C CB 0.540 28.080 27.740 -0.334 0.000 2.597 70 C HN 0.329 nan 8.230 nan 0.000 0.678 71 A N 1.408 123.971 122.820 -0.429 0.000 2.220 71 A HA 0.663 4.983 4.320 -0.001 0.000 0.211 71 A C 1.007 178.445 177.584 -0.243 0.000 1.176 71 A CA 0.669 52.554 52.037 -0.252 0.000 0.834 71 A CB -0.554 18.326 19.000 -0.200 0.000 0.868 71 A HN 2.192 nan 8.150 nan 0.000 0.488 72 G N -1.585 107.070 108.800 -0.241 0.000 2.338 72 G HA2 0.505 4.464 3.960 -0.001 0.000 0.295 72 G HA3 0.505 4.464 3.960 -0.001 0.000 0.295 72 G C -2.053 172.781 174.900 -0.110 0.000 1.461 72 G CA -0.151 44.846 45.100 -0.172 0.000 0.817 72 G HN 0.959 nan 8.290 nan 0.000 0.556 73 L N -0.011 121.185 121.223 -0.046 0.000 2.482 73 L HA 0.916 5.256 4.340 -0.001 0.000 0.263 73 L C -0.435 176.475 176.870 0.066 0.000 0.957 73 L CA -0.421 54.431 54.840 0.020 0.000 0.836 73 L CB 1.956 44.030 42.059 0.026 0.000 1.324 73 L HN 1.618 nan 8.230 nan 0.000 0.406 74 A N 4.532 127.429 122.820 0.130 0.000 2.303 74 A HA 0.772 5.092 4.320 -0.001 0.000 0.320 74 A C -1.568 176.177 177.584 0.269 0.000 1.192 74 A CA -0.431 51.747 52.037 0.235 0.000 0.821 74 A CB 1.115 20.287 19.000 0.288 0.000 1.188 74 A HN 0.768 nan 8.150 nan 0.000 0.492 75 L N 2.639 123.956 121.223 0.156 0.000 2.333 75 L HA 0.801 5.140 4.340 -0.001 0.000 0.280 75 L C 0.218 176.826 176.870 -0.438 0.000 1.004 75 L CA 0.224 55.045 54.840 -0.032 0.000 0.820 75 L CB 1.828 43.886 42.059 -0.001 0.000 1.247 75 L HN 0.790 nan 8.230 nan 0.000 0.416 76 G N 1.977 110.354 108.800 -0.704 0.000 2.638 76 G HA2 0.639 4.599 3.960 -0.001 0.000 0.302 76 G HA3 0.639 4.599 3.960 -0.001 0.000 0.302 76 G C -1.728 172.912 174.900 -0.433 0.000 1.365 76 G CA -0.371 43.911 45.100 -1.363 0.000 0.987 76 G HN 0.658 nan 8.290 nan 0.000 0.495 77 S N 1.753 117.290 115.700 -0.272 0.000 2.550 77 S HA 0.787 5.256 4.470 -0.001 0.000 0.270 77 S C -3.066 171.548 174.600 0.024 0.000 1.145 77 S CA -1.055 57.133 58.200 -0.021 0.000 0.852 77 S CB 2.522 65.723 63.200 0.001 0.000 1.119 77 S HN 0.428 nan 8.310 nan 0.000 0.465 78 P HA 0.140 nan 4.420 nan 0.000 0.271 78 P C -0.294 177.033 177.300 0.045 0.000 1.218 78 P CA 0.037 63.185 63.100 0.081 0.000 0.780 78 P CB 0.198 31.957 31.700 0.098 0.000 0.901 79 T N 3.733 118.307 114.554 0.034 0.000 2.769 79 T HA 0.137 4.487 4.350 -0.001 0.000 0.293 79 T C 0.134 174.800 174.700 -0.056 0.000 0.931 79 T CA -0.519 61.586 62.100 0.007 0.000 1.139 79 T CB -0.603 68.281 68.868 0.027 0.000 0.881 79 T HN 0.220 nan 8.240 nan 0.000 0.532 80 R N 4.800 125.254 120.500 -0.077 0.000 2.320 80 R HA 0.235 4.574 4.340 -0.001 0.000 0.319 80 R C -0.363 175.861 176.300 -0.126 0.000 0.969 80 R CA -0.699 55.267 56.100 -0.224 0.000 0.857 80 R CB 0.269 30.478 30.300 -0.151 0.000 1.160 80 R HN 0.796 nan 8.270 nan 0.000 0.491 81 F N 1.635 121.605 119.950 0.034 0.000 3.079 81 F HA -0.282 4.245 4.527 -0.001 0.000 0.274 81 F C 1.326 177.138 175.800 0.019 0.000 0.940 81 F CA 1.473 59.487 58.000 0.025 0.000 0.932 81 F CB -1.933 37.077 39.000 0.017 0.000 0.891 81 F HN 0.988 nan 8.300 nan 0.000 0.722 82 G N -1.515 107.363 108.800 0.130 0.000 2.175 82 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.244 82 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.244 82 G C 0.166 175.101 174.900 0.059 0.000 0.982 82 G CA 0.204 45.357 45.100 0.088 0.000 0.641 82 G HN 0.574 nan 8.290 nan 0.000 0.527 83 N N -0.246 118.489 118.700 0.059 0.000 2.577 83 N HA 0.737 5.476 4.740 -0.001 0.000 0.285 83 N C 0.651 176.172 175.510 0.019 0.000 1.309 83 N CA -0.378 52.693 53.050 0.035 0.000 0.798 83 N CB 0.942 39.454 38.487 0.042 0.000 1.463 83 N HN 0.536 nan 8.380 nan 0.000 0.518 84 M N -0.105 119.499 119.600 0.008 0.000 2.157 84 M HA 0.596 5.075 4.480 -0.001 0.000 0.304 84 M C 0.195 176.494 176.300 -0.002 0.000 1.171 84 M CA -0.390 54.912 55.300 0.003 0.000 1.157 84 M CB 0.374 32.971 32.600 -0.004 0.000 1.403 84 M HN 0.391 nan 8.290 nan 0.000 0.473 85 A N 1.499 124.317 122.820 -0.004 0.000 2.407 85 A HA 0.365 4.685 4.320 -0.001 0.000 0.248 85 A C 1.112 178.624 177.584 -0.120 0.000 1.082 85 A CA -0.169 51.834 52.037 -0.057 0.000 0.785 85 A CB 0.039 19.020 19.000 -0.031 0.000 1.020 85 A HN 1.025 nan 8.150 nan 0.000 0.489 86 S N 1.344 116.955 115.700 -0.148 0.000 2.402 86 S HA -0.066 4.403 4.470 -0.001 0.000 0.229 86 S C -0.984 173.531 174.600 -0.142 0.000 1.021 86 S CA 1.368 59.499 58.200 -0.115 0.000 0.974 86 S CB -1.376 61.768 63.200 -0.093 0.000 0.800 86 S HN 0.597 nan 8.310 nan 0.000 0.484 87 P HA -0.011 nan 4.420 nan 0.000 0.217 87 P C 1.624 178.868 177.300 -0.092 0.000 1.150 87 P CA 0.464 63.384 63.100 -0.301 0.000 0.832 87 P CB -0.068 31.156 31.700 -0.793 0.000 0.787 88 L N 0.084 121.236 121.223 -0.118 0.000 2.005 88 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 88 L C 2.265 179.188 176.870 0.088 0.000 1.072 88 L CA 2.056 56.912 54.840 0.027 0.000 0.744 88 L CB -1.342 40.734 42.059 0.028 0.000 0.895 88 L HN -0.258 nan 8.230 nan 0.000 0.433 89 K N -1.039 119.386 120.400 0.041 0.000 2.074 89 K HA -0.310 4.009 4.320 -0.001 0.000 0.209 89 K C 2.212 178.860 176.600 0.080 0.000 1.048 89 K CA 2.062 58.376 56.287 0.046 0.000 0.926 89 K CB -0.991 31.521 32.500 0.020 0.000 0.713 89 K HN 0.468 nan 8.250 nan 0.000 0.444 90 Y N -0.296 119.989 120.300 -0.024 0.000 2.224 90 Y HA -0.159 4.391 4.550 -0.001 0.000 0.289 90 Y C 1.887 177.794 175.900 0.012 0.000 1.146 90 Y CA 1.721 59.806 58.100 -0.024 0.000 1.182 90 Y CB -0.522 37.909 38.460 -0.048 0.000 0.983 90 Y HN 0.173 nan 8.280 nan 0.000 0.524 91 F N -0.174 119.684 119.950 -0.154 0.000 2.146 91 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 91 F C 1.846 177.547 175.800 -0.164 0.000 1.096 91 F CA 1.586 59.464 58.000 -0.204 0.000 1.275 91 F CB -0.452 38.492 39.000 -0.094 0.000 1.008 91 F HN 0.010 nan 8.300 nan 0.000 0.480 92 L N -0.176 121.027 121.223 -0.033 0.000 2.093 92 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 92 L C 1.966 178.750 176.870 -0.143 0.000 1.085 92 L CA 1.285 56.083 54.840 -0.069 0.000 0.755 92 L CB -0.849 41.240 42.059 0.050 0.000 0.904 92 L HN -0.009 nan 8.230 nan 0.000 0.435 93 D N 0.373 120.680 120.400 -0.155 0.000 2.271 93 D HA -0.150 4.489 4.640 -0.001 0.000 0.207 93 D C 1.766 177.918 176.300 -0.247 0.000 0.983 93 D CA 1.297 55.194 54.000 -0.172 0.000 0.878 93 D CB -0.137 40.588 40.800 -0.124 0.000 0.920 93 D HN 0.330 nan 8.370 nan 0.000 0.479 94 G N -0.747 107.824 108.800 -0.381 0.000 3.518 94 G HA2 0.080 4.040 3.960 -0.001 0.000 0.273 94 G HA3 0.080 4.040 3.960 -0.001 0.000 0.273 94 G C 0.844 175.569 174.900 -0.290 0.000 1.199 94 G CA 0.373 45.249 45.100 -0.372 0.000 0.899 94 G HN 0.293 nan 8.290 nan 0.000 0.533 95 T N -3.763 110.688 114.554 -0.172 0.000 3.182 95 T HA 0.195 4.545 4.350 -0.001 0.000 0.277 95 T C 2.021 176.794 174.700 0.122 0.000 1.013 95 T CA 0.433 62.509 62.100 -0.040 0.000 0.900 95 T CB 0.378 69.255 68.868 0.015 0.000 1.098 95 T HN -0.016 nan 8.240 nan 0.000 0.543 96 S N 2.100 117.824 115.700 0.039 0.000 2.380 96 S HA -0.217 4.253 4.470 -0.001 0.000 0.229 96 S C 2.211 176.931 174.600 0.200 0.000 1.043 96 S CA 1.760 60.010 58.200 0.083 0.000 1.038 96 S CB -0.740 62.454 63.200 -0.009 0.000 0.872 96 S HN 0.684 nan 8.310 nan 0.000 0.456 97 S N 1.121 116.890 115.700 0.114 0.000 2.359 97 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 97 S C 1.800 176.480 174.600 0.133 0.000 1.035 97 S CA 1.109 59.372 58.200 0.104 0.000 1.018 97 S CB -0.466 62.761 63.200 0.045 0.000 0.876 97 S HN 0.469 nan 8.310 nan 0.000 0.448 98 L N -0.565 120.752 121.223 0.158 0.000 2.056 98 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 98 L C 2.335 179.360 176.870 0.258 0.000 1.078 98 L CA 1.712 56.656 54.840 0.174 0.000 0.749 98 L CB -0.600 41.550 42.059 0.151 0.000 0.901 98 L HN 0.560 nan 8.230 nan 0.000 0.433 99 W N 0.664 122.074 121.300 0.184 0.000 2.318 99 W HA -0.305 4.355 4.660 -0.001 0.000 0.313 99 W C 2.308 178.825 176.519 -0.005 0.000 1.221 99 W CA 1.635 58.977 57.345 -0.005 0.000 1.266 99 W CB -0.285 29.056 29.460 -0.199 0.000 1.150 99 W HN 0.027 nan 8.180 nan 0.000 0.496 100 L N 1.048 122.392 121.223 0.202 0.000 1.961 100 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 100 L C 2.842 179.627 176.870 -0.142 0.000 1.072 100 L CA 3.221 58.086 54.840 0.042 0.000 0.749 100 L CB -1.684 40.502 42.059 0.211 0.000 0.889 100 L HN 0.249 nan 8.230 nan 0.000 0.432 101 T N -2.548 111.977 114.554 -0.047 0.000 3.098 101 T HA 0.114 4.464 4.350 -0.001 0.000 0.266 101 T C 1.264 175.903 174.700 -0.102 0.000 1.145 101 T CA 0.532 62.594 62.100 -0.063 0.000 1.092 101 T CB -0.967 67.892 68.868 -0.016 0.000 0.908 101 T HN 0.804 nan 8.240 nan 0.000 0.526 102 G N 0.907 109.621 108.800 -0.143 0.000 2.289 102 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.280 102 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.280 102 G C 0.042 174.911 174.900 -0.051 0.000 1.089 102 G CA 0.348 45.355 45.100 -0.155 0.000 0.939 102 G HN 0.877 nan 8.290 nan 0.000 0.499 103 S N -1.202 114.503 115.700 0.007 0.000 2.661 103 S HA 0.711 5.180 4.470 -0.001 0.000 0.265 103 S C 1.940 176.562 174.600 0.037 0.000 1.225 103 S CA 0.397 58.605 58.200 0.013 0.000 0.986 103 S CB 0.415 63.622 63.200 0.011 0.000 1.008 103 S HN 1.328 nan 8.310 nan 0.000 0.565 104 L N -1.258 119.966 121.223 0.002 0.000 5.121 104 L HA -0.190 4.149 4.340 -0.001 0.000 0.402 104 L C 0.425 177.308 176.870 0.022 0.000 0.826 104 L CA 0.498 55.338 54.840 -0.001 0.000 2.021 104 L CB -2.190 39.854 42.059 -0.025 0.000 1.272 104 L HN 0.428 nan 8.230 nan 0.000 0.617 105 V N 1.401 121.328 119.914 0.022 0.000 2.539 105 V HA 0.217 4.337 4.120 -0.001 0.000 0.300 105 V C 1.684 177.774 176.094 -0.006 0.000 1.019 105 V CA 1.890 64.191 62.300 0.002 0.000 1.160 105 V CB 0.494 32.297 31.823 -0.034 0.000 0.901 105 V HN 0.671 nan 8.190 nan 0.000 0.481 106 G N 4.252 113.051 108.800 -0.002 0.000 2.253 106 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.251 106 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.251 106 G C 0.254 175.147 174.900 -0.012 0.000 0.998 106 G CA 0.263 45.359 45.100 -0.007 0.000 0.621 106 G HN 0.638 nan 8.290 nan 0.000 0.524 107 K N 2.260 122.650 120.400 -0.016 0.000 2.218 107 K HA 0.475 4.795 4.320 -0.001 0.000 0.276 107 K C -2.354 174.229 176.600 -0.029 0.000 1.022 107 K CA -1.607 54.658 56.287 -0.036 0.000 0.946 107 K CB 1.553 34.021 32.500 -0.054 0.000 1.000 107 K HN 0.154 nan 8.250 nan 0.000 0.468 108 P HA 0.135 nan 4.420 nan 0.000 0.275 108 P C -1.304 175.982 177.300 -0.024 0.000 1.228 108 P CA -0.339 62.742 63.100 -0.032 0.000 0.786 108 P CB 1.268 32.935 31.700 -0.055 0.000 0.927 109 A N 1.232 124.056 122.820 0.007 0.000 2.572 109 A HA 0.814 5.134 4.320 -0.001 0.000 0.295 109 A C -1.412 176.203 177.584 0.051 0.000 1.072 109 A CA -0.507 51.547 52.037 0.028 0.000 0.691 109 A CB 1.696 20.720 19.000 0.041 0.000 1.291 109 A HN 0.631 nan 8.150 nan 0.000 0.404 110 A N 0.061 122.927 122.820 0.077 0.000 2.587 110 A HA 0.873 5.192 4.320 -0.001 0.000 0.293 110 A C -0.487 177.190 177.584 0.155 0.000 1.087 110 A CA 0.009 52.109 52.037 0.106 0.000 0.692 110 A CB 1.161 20.217 19.000 0.095 0.000 1.291 110 A HN 2.339 nan 8.150 nan 0.000 0.407 111 V N -1.223 118.792 119.914 0.168 0.000 3.046 111 V HA 1.032 5.151 4.120 -0.001 0.000 0.316 111 V C -0.679 175.588 176.094 0.289 0.000 1.104 111 V CA -0.932 61.463 62.300 0.159 0.000 1.006 111 V CB 1.329 33.192 31.823 0.067 0.000 1.058 111 V HN 1.721 nan 8.190 nan 0.000 0.440 112 F N -1.113 118.878 119.950 0.069 0.000 2.678 112 F HA 0.896 5.422 4.527 -0.001 0.000 0.308 112 F C -0.719 175.127 175.800 0.078 0.000 1.118 112 F CA -0.410 57.630 58.000 0.066 0.000 0.959 112 F CB 1.436 40.461 39.000 0.042 0.000 1.305 112 F HN 0.857 nan 8.300 nan 0.000 0.443 113 T N 0.639 115.323 114.554 0.216 0.000 2.894 113 T HA 0.643 4.993 4.350 -0.001 0.000 0.309 113 T C -1.770 173.045 174.700 0.192 0.000 1.208 113 T CA -0.414 61.759 62.100 0.121 0.000 1.016 113 T CB 1.787 70.701 68.868 0.078 0.000 1.192 113 T HN 1.092 nan 8.240 nan 0.000 0.491 114 S N 1.432 117.230 115.700 0.163 0.000 2.536 114 S HA 0.793 5.262 4.470 -0.001 0.000 0.298 114 S C -0.853 173.830 174.600 0.139 0.000 1.083 114 S CA -0.350 57.968 58.200 0.197 0.000 0.995 114 S CB 1.809 65.141 63.200 0.221 0.000 1.058 114 S HN 0.876 nan 8.310 nan 0.000 0.488 115 T N 1.958 116.593 114.554 0.134 0.000 2.909 115 T HA 0.668 5.018 4.350 -0.001 0.000 0.299 115 T C 0.750 175.528 174.700 0.131 0.000 1.073 115 T CA 0.083 62.249 62.100 0.110 0.000 0.999 115 T CB 1.320 70.248 68.868 0.100 0.000 1.098 115 T HN 0.794 nan 8.240 nan 0.000 0.477 116 A N 2.421 125.309 122.820 0.113 0.000 2.021 116 A HA 0.362 4.681 4.320 -0.001 0.000 0.216 116 A C 1.030 178.770 177.584 0.260 0.000 1.163 116 A CA 0.829 52.945 52.037 0.131 0.000 0.676 116 A CB -0.281 18.763 19.000 0.074 0.000 0.818 116 A HN 0.930 nan 8.150 nan 0.000 0.453 117 S N -1.953 113.860 115.700 0.188 0.000 2.638 117 S HA 0.625 5.094 4.470 -0.001 0.000 0.302 117 S C 0.713 175.170 174.600 -0.238 0.000 1.096 117 S CA -0.679 57.565 58.200 0.072 0.000 0.953 117 S CB 1.228 64.442 63.200 0.025 0.000 1.107 117 S HN 0.132 nan 8.310 nan 0.000 0.503 118 L N 0.281 121.075 121.223 -0.714 0.000 2.013 118 L HA -0.111 4.229 4.340 -0.001 0.000 0.212 118 L C 0.632 177.061 176.870 -0.735 0.000 1.073 118 L CA 1.264 55.525 54.840 -0.966 0.000 0.753 118 L CB -0.336 41.105 42.059 -1.030 0.000 0.890 118 L HN 0.730 nan 8.230 nan 0.000 0.432 119 H N -1.275 117.701 119.070 -0.157 0.000 2.355 119 H HA 0.229 4.785 4.556 -0.000 0.000 0.232 119 H C 0.752 176.064 175.328 -0.027 0.000 1.422 119 H CA 0.119 56.126 56.048 -0.069 0.000 1.261 119 H CB 0.418 30.145 29.762 -0.058 0.000 1.595 119 H HN 0.129 nan 8.280 nan 0.000 0.529 120 G N 0.154 108.979 108.800 0.040 0.000 3.448 120 G HA2 0.286 4.246 3.960 -0.001 0.000 0.261 120 G HA3 0.286 4.246 3.960 -0.001 0.000 0.261 120 G C 1.003 175.946 174.900 0.070 0.000 1.173 120 G CA -0.129 45.006 45.100 0.059 0.000 0.835 120 G HN 0.641 nan 8.290 nan 0.000 0.534 121 G N 0.168 109.017 108.800 0.081 0.000 2.417 121 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.291 121 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.291 121 G C 0.602 175.545 174.900 0.072 0.000 1.094 121 G CA 0.382 45.528 45.100 0.077 0.000 1.146 121 G HN 0.498 nan 8.290 nan 0.000 0.519 122 Q N 0.088 119.938 119.800 0.083 0.000 2.089 122 Q HA 0.148 4.487 4.340 -0.001 0.000 0.195 122 Q C 2.368 178.433 176.000 0.109 0.000 0.963 122 Q CA 1.679 57.538 55.803 0.092 0.000 0.834 122 Q CB -0.046 28.752 28.738 0.100 0.000 0.906 122 Q HN 0.744 nan 8.270 nan 0.000 0.452 123 E N 0.477 120.762 120.200 0.141 0.000 2.070 123 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 123 E C 2.087 178.692 176.600 0.009 0.000 1.004 123 E CA 1.905 58.410 56.400 0.175 0.000 0.805 123 E CB -0.292 29.556 29.700 0.247 0.000 0.744 123 E HN 0.587 nan 8.360 nan 0.000 0.451 124 T N -1.484 113.077 114.554 0.011 0.000 2.821 124 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 124 T C 2.065 176.758 174.700 -0.012 0.000 1.046 124 T CA 1.573 63.659 62.100 -0.023 0.000 1.139 124 T CB -0.649 68.221 68.868 0.004 0.000 0.871 124 T HN 0.001 nan 8.240 nan 0.000 0.454 125 T N 2.119 116.685 114.554 0.019 0.000 2.788 125 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 125 T C 2.142 176.848 174.700 0.011 0.000 1.044 125 T CA 1.539 63.650 62.100 0.019 0.000 1.139 125 T CB -0.351 68.537 68.868 0.033 0.000 0.867 125 T HN 0.540 nan 8.240 nan 0.000 0.454 126 Q N 0.031 119.846 119.800 0.025 0.000 2.049 126 Q HA 0.027 4.367 4.340 -0.001 0.000 0.198 126 Q C 2.287 178.277 176.000 -0.018 0.000 0.971 126 Q CA 0.766 56.593 55.803 0.039 0.000 0.833 126 Q CB -0.330 28.483 28.738 0.125 0.000 0.896 126 Q HN 0.252 nan 8.270 nan 0.000 0.434 127 L N 0.995 122.155 121.223 -0.104 0.000 1.978 127 L HA -0.267 4.073 4.340 -0.001 0.000 0.218 127 L C 2.437 179.269 176.870 -0.064 0.000 1.075 127 L CA 2.497 57.249 54.840 -0.147 0.000 0.767 127 L CB -1.018 40.921 42.059 -0.201 0.000 0.890 127 L HN 0.308 nan 8.230 nan 0.000 0.434 128 S N -1.927 113.747 115.700 -0.044 0.000 2.419 128 S HA -0.234 4.235 4.470 -0.001 0.000 0.233 128 S C 1.927 176.515 174.600 -0.020 0.000 1.016 128 S CA 1.580 59.764 58.200 -0.027 0.000 0.974 128 S CB -0.590 62.600 63.200 -0.017 0.000 0.786 128 S HN 0.498 nan 8.310 nan 0.000 0.492 129 M N 0.593 120.186 119.600 -0.011 0.000 2.388 129 M HA 0.258 4.737 4.480 -0.001 0.000 0.265 129 M C 1.800 178.110 176.300 0.017 0.000 1.088 129 M CA 0.735 56.035 55.300 -0.001 0.000 1.134 129 M CB -0.340 32.257 32.600 -0.004 0.000 1.384 129 M HN 0.286 nan 8.290 nan 0.000 0.447 130 L N -0.192 121.043 121.223 0.020 0.000 2.275 130 L HA -0.182 4.158 4.340 -0.001 0.000 0.215 130 L C 2.136 179.041 176.870 0.058 0.000 1.119 130 L CA 0.750 55.616 54.840 0.042 0.000 0.790 130 L CB -0.657 41.423 42.059 0.034 0.000 0.919 130 L HN 0.343 nan 8.230 nan 0.000 0.443 131 L N 0.111 121.355 121.223 0.035 0.000 1.961 131 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 131 L C 0.026 176.929 176.870 0.056 0.000 1.072 131 L CA 1.523 56.394 54.840 0.051 0.000 0.749 131 L CB -2.082 39.968 42.059 -0.015 0.000 0.889 131 L HN 0.212 nan 8.230 nan 0.000 0.432 132 P HA -0.206 nan 4.420 nan 0.000 0.216 132 P C 1.900 179.318 177.300 0.196 0.000 1.153 132 P CA 1.693 64.794 63.100 0.002 0.000 0.858 132 P CB -0.089 31.623 31.700 0.020 0.000 0.789 133 L N -1.480 119.841 121.223 0.163 0.000 2.083 133 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 133 L C 2.771 179.764 176.870 0.204 0.000 1.083 133 L CA 1.153 56.102 54.840 0.182 0.000 0.752 133 L CB -1.049 41.078 42.059 0.113 0.000 0.899 133 L HN -0.090 nan 8.230 nan 0.000 0.433 134 L N -1.161 120.178 121.223 0.195 0.000 2.141 134 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 134 L C 2.619 179.622 176.870 0.222 0.000 1.094 134 L CA 0.966 55.916 54.840 0.183 0.000 0.763 134 L CB -0.689 41.463 42.059 0.156 0.000 0.908 134 L HN 0.380 nan 8.230 nan 0.000 0.437 135 H N -1.418 117.720 119.070 0.113 0.000 2.423 135 H HA -0.102 4.454 4.556 -0.001 0.000 0.297 135 H C 1.550 176.981 175.328 0.173 0.000 1.075 135 H CA 0.910 57.036 56.048 0.130 0.000 1.342 135 H CB 0.226 30.021 29.762 0.055 0.000 1.395 135 H HN 0.413 nan 8.280 nan 0.000 0.530 136 H N -0.038 119.215 119.070 0.305 0.000 2.547 136 H HA 0.030 4.585 4.556 -0.001 0.000 0.266 136 H C 1.184 176.558 175.328 0.077 0.000 0.988 136 H CA 0.683 56.852 56.048 0.202 0.000 1.147 136 H CB 0.193 30.051 29.762 0.160 0.000 1.365 136 H HN 0.569 nan 8.280 nan 0.000 0.589 137 G N 1.519 110.413 108.800 0.157 0.000 2.249 137 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.273 137 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.273 137 G C 0.472 175.413 174.900 0.068 0.000 1.036 137 G CA 0.401 45.545 45.100 0.072 0.000 0.824 137 G HN 0.260 nan 8.290 nan 0.000 0.504 138 M N -1.256 118.401 119.600 0.095 0.000 2.114 138 M HA 0.526 5.005 4.480 -0.001 0.000 0.293 138 M C 0.480 176.808 176.300 0.047 0.000 1.201 138 M CA -0.299 55.038 55.300 0.062 0.000 1.107 138 M CB 0.507 33.149 32.600 0.069 0.000 1.405 138 M HN 0.027 nan 8.290 nan 0.000 0.486 139 L N 1.598 122.839 121.223 0.030 0.000 2.265 139 L HA 0.376 4.716 4.340 -0.001 0.000 0.289 139 L C -0.345 176.545 176.870 0.033 0.000 1.033 139 L CA -0.353 54.503 54.840 0.028 0.000 0.814 139 L CB 1.271 43.339 42.059 0.014 0.000 1.203 139 L HN 0.454 nan 8.230 nan 0.000 0.423 140 V N 3.310 123.250 119.914 0.044 0.000 2.617 140 V HA 0.864 4.983 4.120 -0.001 0.000 0.298 140 V C -0.576 175.549 176.094 0.052 0.000 1.048 140 V CA -0.674 61.658 62.300 0.053 0.000 0.964 140 V CB 1.645 33.508 31.823 0.068 0.000 1.004 140 V HN 0.608 nan 8.190 nan 0.000 0.466 141 L N 3.103 124.358 121.223 0.054 0.000 2.434 141 L HA 1.113 5.452 4.340 -0.001 0.000 0.260 141 L C 0.122 177.025 176.870 0.056 0.000 0.983 141 L CA 0.089 54.956 54.840 0.046 0.000 0.820 141 L CB 1.236 43.309 42.059 0.024 0.000 1.361 141 L HN 0.901 nan 8.230 nan 0.000 0.410 142 G N 1.321 110.146 108.800 0.043 0.000 3.175 142 G HA2 0.649 4.608 3.960 -0.001 0.000 0.153 142 G HA3 0.649 4.608 3.960 -0.001 0.000 0.153 142 G C -0.667 174.216 174.900 -0.027 0.000 1.216 142 G CA -0.806 44.312 45.100 0.029 0.000 0.943 142 G HN 0.555 nan 8.290 nan 0.000 0.611 143 I N 2.555 123.079 120.570 -0.076 0.000 2.336 143 I HA 0.318 4.487 4.170 -0.001 0.000 0.292 143 I C -2.112 173.885 176.117 -0.201 0.000 0.991 143 I CA -2.126 59.092 61.300 -0.137 0.000 1.227 143 I CB 0.930 38.843 38.000 -0.145 0.000 1.366 143 I HN 0.223 nan 8.210 nan 0.000 0.466 144 P HA 0.179 nan 4.420 nan 0.000 0.275 144 P C -0.480 176.517 177.300 -0.506 0.000 1.228 144 P CA 0.218 63.170 63.100 -0.247 0.000 0.786 144 P CB 0.598 32.209 31.700 -0.149 0.000 0.927 157 G N -1.182 107.657 108.800 0.066 0.000 3.285 157 G HA2 0.506 4.465 3.960 -0.001 0.000 0.685 157 G HA3 0.506 4.465 3.960 -0.001 0.000 0.685 157 G C -0.019 174.883 174.900 0.002 0.000 0.938 157 G CA 0.605 45.726 45.100 0.035 0.000 0.778 157 G HN 2.361 nan 8.290 nan 0.000 0.515 158 T N 0.355 114.900 114.554 -0.016 0.000 2.831 158 T HA 0.836 5.185 4.350 -0.001 0.000 0.287 158 T C -1.900 172.677 174.700 -0.207 0.000 1.070 158 T CA -0.943 61.102 62.100 -0.093 0.000 1.010 158 T CB 2.565 71.420 68.868 -0.021 0.000 1.264 158 T HN 0.194 nan 8.240 nan 0.000 0.532 159 P HA 0.116 nan 4.420 nan 0.000 0.229 159 P C 0.475 177.546 177.300 -0.382 0.000 1.160 159 P CA 0.733 63.564 63.100 -0.449 0.000 0.777 159 P CB -0.280 31.074 31.700 -0.576 0.000 0.814 160 Y N -1.249 119.065 120.300 0.024 0.000 2.500 160 Y HA 0.432 4.981 4.550 -0.001 0.000 0.270 160 Y C 1.520 177.448 175.900 0.047 0.000 1.134 160 Y CA 0.042 58.162 58.100 0.034 0.000 1.293 160 Y CB 0.221 38.704 38.460 0.039 0.000 1.063 160 Y HN -0.062 nan 8.280 nan 0.000 0.534 161 G N -0.234 108.647 108.800 0.134 0.000 2.359 161 G HA2 0.409 4.368 3.960 -0.001 0.000 0.293 161 G HA3 0.409 4.368 3.960 -0.001 0.000 0.293 161 G C -1.776 173.197 174.900 0.123 0.000 1.300 161 G CA -0.701 44.481 45.100 0.137 0.000 0.888 161 G HN 0.209 nan 8.290 nan 0.000 0.541 162 A N -0.190 122.724 122.820 0.156 0.000 2.331 162 A HA 0.824 5.143 4.320 -0.001 0.000 0.283 162 A C 0.676 178.375 177.584 0.192 0.000 1.142 162 A CA 0.671 52.789 52.037 0.135 0.000 0.812 162 A CB 0.454 19.503 19.000 0.082 0.000 1.074 162 A HN 2.242 nan 8.150 nan 0.000 0.497 163 S N 1.411 117.204 115.700 0.155 0.000 2.536 163 S HA 0.655 5.125 4.470 -0.001 0.000 0.298 163 S C -0.769 173.953 174.600 0.202 0.000 1.083 163 S CA -0.660 57.646 58.200 0.177 0.000 0.995 163 S CB 1.282 64.562 63.200 0.134 0.000 1.058 163 S HN 1.015 nan 8.310 nan 0.000 0.488 164 H N 1.368 120.512 119.070 0.123 0.000 2.538 164 H HA 0.635 5.190 4.556 -0.001 0.000 0.353 164 H C -1.573 173.856 175.328 0.169 0.000 1.109 164 H CA -0.996 55.122 56.048 0.117 0.000 1.192 164 H CB 1.164 30.970 29.762 0.074 0.000 1.555 164 H HN 0.628 nan 8.280 nan 0.000 0.518 165 F N 4.696 124.249 119.950 -0.662 0.000 2.405 165 F HA 0.554 5.082 4.527 0.001 0.000 0.355 165 F C -0.199 175.149 175.800 -0.753 0.000 1.121 165 F CA -0.493 57.198 58.000 -0.515 0.000 1.112 165 F CB 1.040 39.865 39.000 -0.292 0.000 1.126 165 F HN 0.684 nan 8.300 nan 0.000 0.481 166 A N 4.315 126.742 122.820 -0.653 0.000 2.419 166 A HA 0.580 4.899 4.320 -0.001 0.000 0.233 166 A C 0.962 178.248 177.584 -0.496 0.000 1.217 166 A CA 0.209 51.963 52.037 -0.471 0.000 0.944 166 A CB -1.022 17.962 19.000 -0.027 0.000 1.025 166 A HN 1.837 nan 8.150 nan 0.000 0.524 167 G N -1.442 106.979 108.800 -0.632 0.000 2.757 167 G HA2 0.192 4.152 3.960 -0.001 0.000 0.686 167 G HA3 0.192 4.152 3.960 -0.001 0.000 0.686 167 G C 0.924 175.797 174.900 -0.045 0.000 1.452 167 G CA -0.131 44.814 45.100 -0.259 0.000 0.922 167 G HN 1.465 nan 8.290 nan 0.000 0.588 168 A N 0.521 123.364 122.820 0.039 0.000 1.927 168 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 168 A C 2.223 179.799 177.584 -0.013 0.000 1.185 168 A CA 2.767 54.820 52.037 0.027 0.000 0.639 168 A CB -0.548 18.478 19.000 0.043 0.000 0.820 168 A HN 1.351 nan 8.150 nan 0.000 0.451 169 D N -1.401 118.980 120.400 -0.032 0.000 2.127 169 D HA -0.055 4.584 4.640 -0.001 0.000 0.190 169 D C 1.598 177.856 176.300 -0.070 0.000 1.000 169 D CA 2.973 56.942 54.000 -0.051 0.000 0.839 169 D CB -0.508 40.258 40.800 -0.057 0.000 0.955 169 D HN 0.879 nan 8.370 nan 0.000 0.446 170 G N -0.383 108.367 108.800 -0.083 0.000 2.213 170 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.226 170 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.226 170 G C 1.310 176.177 174.900 -0.055 0.000 0.992 170 G CA 0.614 45.673 45.100 -0.068 0.000 0.632 170 G HN 0.474 nan 8.290 nan 0.000 0.511 171 K N 0.051 120.410 120.400 -0.069 0.000 2.314 171 K HA 0.147 4.466 4.320 -0.001 0.000 0.198 171 K C 1.455 178.026 176.600 -0.048 0.000 1.045 171 K CA -0.062 56.194 56.287 -0.052 0.000 0.988 171 K CB 0.145 32.614 32.500 -0.051 0.000 0.783 171 K HN 0.365 nan 8.250 nan 0.000 0.484 172 R N 2.569 123.014 120.500 -0.091 0.000 2.485 172 R HA -0.065 4.275 4.340 -0.001 0.000 0.304 172 R C -0.281 176.031 176.300 0.021 0.000 0.934 172 R CA 0.140 56.178 56.100 -0.103 0.000 1.102 172 R CB 0.235 30.354 30.300 -0.302 0.000 0.906 172 R HN 0.066 nan 8.270 nan 0.000 0.407 173 S N 3.933 119.646 115.700 0.021 0.000 2.669 173 S HA 0.214 4.684 4.470 -0.001 0.000 0.270 173 S C 0.088 174.747 174.600 0.098 0.000 1.225 173 S CA -1.033 57.179 58.200 0.020 0.000 0.991 173 S CB 0.966 64.152 63.200 -0.023 0.000 0.987 173 S HN 0.550 nan 8.310 nan 0.000 0.552 174 L N 2.590 123.779 121.223 -0.058 0.000 2.500 174 L HA 0.206 4.546 4.340 -0.001 0.000 0.272 174 L C 0.270 177.164 176.870 0.039 0.000 1.149 174 L CA 0.251 55.059 54.840 -0.053 0.000 0.897 174 L CB -0.373 41.572 42.059 -0.190 0.000 1.178 174 L HN 0.885 nan 8.230 nan 0.000 0.473 175 D N 1.791 122.263 120.400 0.120 0.000 2.433 175 D HA 0.007 4.647 4.640 -0.001 0.000 0.255 175 D C 0.884 177.194 176.300 0.017 0.000 1.226 175 D CA -0.142 53.899 54.000 0.069 0.000 1.015 175 D CB 0.455 41.320 40.800 0.108 0.000 1.091 175 D HN 0.595 nan 8.370 nan 0.000 0.527 176 E N -1.105 119.065 120.200 -0.051 0.000 2.012 176 E HA -0.291 4.059 4.350 -0.001 0.000 0.197 176 E C 1.839 178.335 176.600 -0.173 0.000 1.007 176 E CA 1.282 57.578 56.400 -0.172 0.000 0.816 176 E CB -0.129 29.372 29.700 -0.331 0.000 0.762 176 E HN 0.508 nan 8.360 nan 0.000 0.451 177 H N 0.115 119.202 119.070 0.028 0.000 2.389 177 H HA -0.055 4.501 4.556 -0.001 0.000 0.299 177 H C 2.109 177.452 175.328 0.024 0.000 1.081 177 H CA 1.304 57.367 56.048 0.026 0.000 1.345 177 H CB -0.058 29.723 29.762 0.031 0.000 1.393 177 H HN 0.360 nan 8.280 nan 0.000 0.520 178 E N 0.895 121.187 120.200 0.154 0.000 2.023 178 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 178 E C 2.386 179.012 176.600 0.044 0.000 1.003 178 E CA 0.742 57.210 56.400 0.114 0.000 0.809 178 E CB -0.214 29.590 29.700 0.174 0.000 0.755 178 E HN 0.186 nan 8.360 nan 0.000 0.449 179 L N 1.072 122.302 121.223 0.012 0.000 2.081 179 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 179 L C 2.336 179.184 176.870 -0.037 0.000 1.080 179 L CA 1.577 56.396 54.840 -0.036 0.000 0.754 179 L CB -0.295 41.734 42.059 -0.050 0.000 0.893 179 L HN 0.163 nan 8.230 nan 0.000 0.433 180 T N -0.389 114.155 114.554 -0.016 0.000 2.821 180 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 180 T C 1.835 176.530 174.700 -0.008 0.000 1.046 180 T CA 1.488 63.582 62.100 -0.011 0.000 1.139 180 T CB -0.213 68.660 68.868 0.008 0.000 0.871 180 T HN 0.267 nan 8.240 nan 0.000 0.454 181 L N 0.340 121.567 121.223 0.005 0.000 2.072 181 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 181 L C 2.894 179.741 176.870 -0.039 0.000 1.079 181 L CA 0.660 55.494 54.840 -0.010 0.000 0.752 181 L CB -0.714 41.351 42.059 0.010 0.000 0.906 181 L HN 0.338 nan 8.230 nan 0.000 0.436 182 C N 0.086 119.352 119.300 -0.056 0.000 2.391 182 C HA -0.214 4.245 4.460 -0.001 0.000 0.276 182 C C 2.999 177.917 174.990 -0.121 0.000 1.217 182 C CA 1.094 60.039 59.018 -0.122 0.000 1.766 182 C CB -1.019 26.623 27.740 -0.163 0.000 2.046 182 C HN 0.436 nan 8.230 nan 0.000 0.475 183 R N 0.550 120.999 120.500 -0.084 0.000 2.073 183 R HA -0.021 4.318 4.340 -0.001 0.000 0.229 183 R C 2.487 178.757 176.300 -0.050 0.000 1.120 183 R CA 1.344 57.403 56.100 -0.068 0.000 0.967 183 R CB -0.557 29.712 30.300 -0.050 0.000 0.862 183 R HN 0.523 nan 8.270 nan 0.000 0.436 184 A N 1.551 124.346 122.820 -0.041 0.000 1.903 184 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 184 A C 2.082 179.642 177.584 -0.041 0.000 1.191 184 A CA 1.445 53.460 52.037 -0.036 0.000 0.638 184 A CB -0.605 18.368 19.000 -0.045 0.000 0.823 184 A HN 0.234 nan 8.150 nan 0.000 0.451 185 L N -0.084 121.109 121.223 -0.050 0.000 1.994 185 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 185 L C 2.524 179.370 176.870 -0.041 0.000 1.071 185 L CA 2.454 57.269 54.840 -0.041 0.000 0.745 185 L CB -1.319 40.720 42.059 -0.034 0.000 0.892 185 L HN 0.330 nan 8.230 nan 0.000 0.431 186 G N -0.721 108.041 108.800 -0.063 0.000 2.513 186 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.219 186 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.219 186 G C 1.763 176.646 174.900 -0.028 0.000 1.160 186 G CA 1.161 46.227 45.100 -0.056 0.000 0.767 186 G HN 0.441 nan 8.290 nan 0.000 0.571 187 K N 0.165 120.554 120.400 -0.019 0.000 2.002 187 K HA -0.079 4.241 4.320 -0.001 0.000 0.209 187 K C 2.599 179.202 176.600 0.004 0.000 1.048 187 K CA 1.266 57.555 56.287 0.004 0.000 0.930 187 K CB -0.211 32.291 32.500 0.004 0.000 0.714 187 K HN 0.259 nan 8.250 nan 0.000 0.438 188 R N 0.554 121.048 120.500 -0.009 0.000 2.091 188 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 188 R C 2.375 178.663 176.300 -0.020 0.000 1.136 188 R CA 1.390 57.485 56.100 -0.009 0.000 0.959 188 R CB -0.385 29.904 30.300 -0.018 0.000 0.856 188 R HN 0.188 nan 8.270 nan 0.000 0.437 189 L N 0.826 122.029 121.223 -0.033 0.000 1.971 189 L HA -0.150 4.189 4.340 -0.001 0.000 0.215 189 L C 2.313 179.110 176.870 -0.123 0.000 1.072 189 L CA 2.350 57.153 54.840 -0.063 0.000 0.758 189 L CB -1.140 40.887 42.059 -0.053 0.000 0.889 189 L HN 0.302 nan 8.230 nan 0.000 0.433 190 A N -0.869 121.883 122.820 -0.114 0.000 1.892 190 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 190 A C 2.156 179.727 177.584 -0.022 0.000 1.188 190 A CA 2.054 53.996 52.037 -0.159 0.000 0.631 190 A CB -0.766 18.271 19.000 0.060 0.000 0.822 190 A HN 0.650 nan 8.150 nan 0.000 0.447 191 E N -0.956 119.274 120.200 0.050 0.000 2.110 191 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 191 E C 2.116 178.748 176.600 0.054 0.000 0.988 191 E CA 1.538 57.991 56.400 0.087 0.000 0.804 191 E CB -0.338 29.399 29.700 0.061 0.000 0.745 191 E HN 0.653 nan 8.360 nan 0.000 0.458 192 T N 1.082 115.636 114.554 0.000 0.000 2.684 192 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 192 T C 2.074 176.757 174.700 -0.028 0.000 1.036 192 T CA 1.342 63.435 62.100 -0.011 0.000 1.148 192 T CB -0.317 68.535 68.868 -0.027 0.000 0.863 192 T HN 0.262 nan 8.240 nan 0.000 0.436 193 A N 1.459 124.207 122.820 -0.120 0.000 1.940 193 A HA 0.075 4.394 4.320 -0.001 0.000 0.219 193 A C 2.602 180.215 177.584 0.047 0.000 1.176 193 A CA 1.937 53.864 52.037 -0.184 0.000 0.631 193 A CB -1.429 17.218 19.000 -0.588 0.000 0.814 193 A HN 0.523 nan 8.150 nan 0.000 0.446 194 G N -0.186 108.752 108.800 0.230 0.000 2.433 194 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 194 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 194 G C 1.671 176.667 174.900 0.159 0.000 1.186 194 G CA 1.044 46.356 45.100 0.354 0.000 0.779 194 G HN 0.496 nan 8.290 nan 0.000 0.543 195 K N 0.151 120.610 120.400 0.099 0.000 2.032 195 K HA -0.008 4.312 4.320 -0.001 0.000 0.209 195 K C 2.517 179.146 176.600 0.050 0.000 1.048 195 K CA 0.888 57.211 56.287 0.060 0.000 0.927 195 K CB -0.507 32.018 32.500 0.042 0.000 0.712 195 K HN 0.307 nan 8.250 nan 0.000 0.441 196 L N 0.783 122.031 121.223 0.042 0.000 2.450 196 L HA -0.105 4.234 4.340 -0.001 0.000 0.224 196 L C 0.311 177.205 176.870 0.041 0.000 1.149 196 L CA 0.712 55.570 54.840 0.030 0.000 0.816 196 L CB -0.405 41.661 42.059 0.011 0.000 0.932 196 L HN 0.320 nan 8.230 nan 0.000 0.449 197 E N 0.000 120.242 120.200 0.070 0.000 2.725 197 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 197 E CA 0.000 56.446 56.400 0.076 0.000 0.976 197 E CB 0.000 29.727 29.700 0.045 0.000 0.812 197 E HN 0.000 nan 8.360 nan 0.000 0.440