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 2e67_1_F DATA FIRST_RESID 2 DATA SEQUENCE DLLERLGLGG RRVLILHHDD LGLTHAQNGA YQALGLPTGS VMVPGAWASG DATA SEQUENCE VKGEDLGVHL VLTSEWPAPR MRPLTEGESL RDEAGYFPES LEALWRKARA DATA SEQUENCE EEVERELKAQ IQAAAKLFSP THLDAHQGAV LRPDLAEVYL RLAEAYRLVP DATA SEQUENCE LVPESLEGLG VPPPFLPELE RLLYETPFPQ VRFLDPYGLP PEERLGFYLD DATA SEQUENCE LAHLPPGLYY LVHHSALPTP EGRALPDWPT READYFALSH PEVRRVLAEF DATA SEQUENCE HPLTWRAVRE ALF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 3 L N 1.628 122.855 121.223 0.006 0.000 2.017 3 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 3 L C 1.992 178.873 176.870 0.018 0.000 1.073 3 L CA 1.689 56.541 54.840 0.020 0.000 0.745 3 L CB -0.694 41.393 42.059 0.046 0.000 0.894 3 L HN 0.353 nan 8.230 nan 0.000 0.432 4 L N -0.483 120.747 121.223 0.011 0.000 2.129 4 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 4 L C 2.694 179.559 176.870 -0.009 0.000 1.087 4 L CA 1.163 56.004 54.840 0.001 0.000 0.757 4 L CB -0.758 41.300 42.059 -0.002 0.000 0.896 4 L HN 0.405 nan 8.230 nan 0.000 0.434 5 E N 0.531 120.727 120.200 -0.006 0.000 2.007 5 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 5 E C 2.099 178.695 176.600 -0.006 0.000 0.999 5 E CA 1.238 57.633 56.400 -0.009 0.000 0.811 5 E CB -0.355 29.341 29.700 -0.008 0.000 0.762 5 E HN 0.558 nan 8.360 nan 0.000 0.450 6 R N 0.752 121.251 120.500 -0.002 0.000 2.249 6 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 6 R C 2.152 178.458 176.300 0.010 0.000 1.121 6 R CA 0.914 57.016 56.100 0.003 0.000 0.997 6 R CB -0.569 29.732 30.300 0.002 0.000 0.867 6 R HN 0.180 nan 8.270 nan 0.000 0.465 7 L N 0.452 121.680 121.223 0.009 0.000 2.607 7 L HA 0.278 4.618 4.340 -0.000 0.000 0.228 7 L C 0.896 177.755 176.870 -0.019 0.000 1.123 7 L CA 0.341 55.186 54.840 0.009 0.000 0.890 7 L CB 0.253 42.323 42.059 0.019 0.000 1.103 7 L HN 0.414 nan 8.230 nan 0.000 0.468 8 G N 0.898 109.684 108.800 -0.023 0.000 2.273 8 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 8 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 8 G C 0.195 175.052 174.900 -0.072 0.000 1.047 8 G CA -0.018 45.061 45.100 -0.035 0.000 0.869 8 G HN 0.165 nan 8.290 nan 0.000 0.502 9 L N 0.593 121.768 121.223 -0.080 0.000 3.202 9 L HA 0.401 4.741 4.340 -0.000 0.000 0.278 9 L C 1.619 178.455 176.870 -0.057 0.000 1.268 9 L CA -0.214 54.554 54.840 -0.119 0.000 1.034 9 L CB 0.079 42.030 42.059 -0.179 0.000 1.407 9 L HN 0.367 nan 8.230 nan 0.000 0.581 10 G N -0.905 107.873 108.800 -0.036 0.000 2.398 10 G HA2 0.389 4.349 3.960 -0.000 0.000 0.246 10 G HA3 0.389 4.349 3.960 -0.000 0.000 0.246 10 G C 1.096 175.987 174.900 -0.014 0.000 1.289 10 G CA 0.613 45.702 45.100 -0.018 0.000 0.869 10 G HN 0.552 nan 8.290 nan 0.000 0.543 11 G N 1.596 110.394 108.800 -0.003 0.000 2.304 11 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 11 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 11 G C 0.873 175.779 174.900 0.009 0.000 1.014 11 G CA 0.453 45.555 45.100 0.003 0.000 0.619 11 G HN 0.816 nan 8.290 nan 0.000 0.525 12 R N 0.639 121.142 120.500 0.006 0.000 2.615 12 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 12 R C 0.368 176.706 176.300 0.063 0.000 1.081 12 R CA -0.445 55.666 56.100 0.018 0.000 1.154 12 R CB 0.332 30.632 30.300 -0.000 0.000 1.063 12 R HN 0.378 nan 8.270 nan 0.000 0.519 13 R N 0.850 121.388 120.500 0.063 0.000 2.220 13 R HA 0.194 4.534 4.340 -0.000 0.000 0.340 13 R C -0.064 176.414 176.300 0.297 0.000 1.076 13 R CA -0.310 55.873 56.100 0.138 0.000 0.920 13 R CB 0.797 31.011 30.300 -0.144 0.000 1.062 13 R HN 0.316 nan 8.270 nan 0.000 0.469 14 V N 4.757 124.906 119.914 0.392 0.000 2.495 14 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 14 V C -1.363 174.964 176.094 0.388 0.000 1.031 14 V CA -1.047 61.480 62.300 0.378 0.000 0.871 14 V CB 1.670 33.639 31.823 0.243 0.000 0.988 14 V HN 0.569 nan 8.190 nan 0.000 0.432 15 L N 7.066 128.448 121.223 0.265 0.000 2.356 15 L HA 0.675 5.015 4.340 -0.000 0.000 0.277 15 L C -0.641 176.211 176.870 -0.030 0.000 0.996 15 L CA -0.207 54.663 54.840 0.049 0.000 0.822 15 L CB 1.660 43.545 42.059 -0.290 0.000 1.256 15 L HN 0.721 nan 8.230 nan 0.000 0.413 16 I N 5.999 126.528 120.570 -0.069 0.000 2.306 16 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 16 I C -0.763 175.272 176.117 -0.137 0.000 1.036 16 I CA -0.533 60.673 61.300 -0.157 0.000 1.221 16 I CB 1.279 39.083 38.000 -0.327 0.000 1.385 16 I HN 0.405 nan 8.210 nan 0.000 0.472 17 L N 7.734 128.897 121.223 -0.101 0.000 2.265 17 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 17 L C -0.531 176.390 176.870 0.084 0.000 1.058 17 L CA 0.150 54.961 54.840 -0.050 0.000 0.809 17 L CB 0.277 42.300 42.059 -0.060 0.000 1.179 17 L HN 0.471 nan 8.230 nan 0.000 0.429 18 H N 4.298 123.344 119.070 -0.041 0.000 2.589 18 H HA 0.244 4.800 4.556 -0.000 0.000 0.335 18 H C -1.305 173.934 175.328 -0.147 0.000 1.019 18 H CA -0.600 55.443 56.048 -0.009 0.000 1.213 18 H CB 0.910 30.625 29.762 -0.078 0.000 1.472 18 H HN 0.825 nan 8.280 nan 0.000 0.508 19 H N 4.688 123.409 119.070 -0.583 0.000 2.761 19 H HA 0.109 4.665 4.556 -0.000 0.000 0.284 19 H C -0.540 174.419 175.328 -0.614 0.000 1.105 19 H CA -0.805 54.758 56.048 -0.807 0.000 1.352 19 H CB 0.495 30.040 29.762 -0.360 0.000 1.423 19 H HN 0.597 nan 8.280 nan 0.000 0.464 20 D N 2.874 123.083 120.400 -0.320 0.000 2.358 20 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 20 D C 0.230 176.356 176.300 -0.291 0.000 1.163 20 D CA 0.348 54.109 54.000 -0.399 0.000 0.945 20 D CB 0.616 41.074 40.800 -0.570 0.000 1.152 20 D HN 0.685 nan 8.370 nan 0.000 0.451 21 D N -0.563 119.638 120.400 -0.330 0.000 3.041 21 D HA -0.175 4.465 4.640 -0.000 0.000 0.220 21 D C -0.196 176.052 176.300 -0.086 0.000 1.157 21 D CA 0.349 54.341 54.000 -0.013 0.000 0.876 21 D CB -1.392 39.507 40.800 0.166 0.000 1.107 21 D HN 0.289 nan 8.370 nan 0.000 0.422 22 L N -0.289 120.794 121.223 -0.233 0.000 2.499 22 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 22 L C 2.097 178.895 176.870 -0.121 0.000 1.234 22 L CA 1.197 55.860 54.840 -0.296 0.000 0.839 22 L CB 0.194 41.950 42.059 -0.504 0.000 1.104 22 L HN 0.413 nan 8.230 nan 0.000 0.500 23 G N 1.718 110.475 108.800 -0.071 0.000 2.220 23 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.269 23 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.269 23 G C 0.700 175.703 174.900 0.170 0.000 0.977 23 G CA 0.746 45.900 45.100 0.090 0.000 0.634 23 G HN 0.585 nan 8.290 nan 0.000 0.539 24 L N 1.314 122.593 121.223 0.093 0.000 2.056 24 L HA 0.331 4.671 4.340 -0.000 0.000 0.207 24 L C 1.661 178.617 176.870 0.143 0.000 1.078 24 L CA 2.918 57.828 54.840 0.116 0.000 0.749 24 L CB -0.222 41.872 42.059 0.058 0.000 0.901 24 L HN 0.819 nan 8.230 nan 0.000 0.433 25 T N -6.170 108.396 114.554 0.020 0.000 2.841 25 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 25 T C 0.829 175.247 174.700 -0.469 0.000 1.166 25 T CA -0.230 61.798 62.100 -0.119 0.000 1.007 25 T CB 0.559 69.332 68.868 -0.160 0.000 1.253 25 T HN 0.191 nan 8.240 nan 0.000 0.511 26 H N 0.425 118.825 119.070 -1.118 0.000 2.387 26 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 26 H C 2.148 177.140 175.328 -0.560 0.000 1.090 26 H CA 1.831 57.179 56.048 -1.167 0.000 1.332 26 H CB -0.218 28.672 29.762 -1.453 0.000 1.386 26 H HN 0.772 nan 8.280 nan 0.000 0.516 27 A N 0.877 123.441 122.820 -0.427 0.000 1.972 27 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 27 A C 2.392 179.796 177.584 -0.300 0.000 1.169 27 A CA 1.101 52.928 52.037 -0.350 0.000 0.635 27 A CB -0.265 18.595 19.000 -0.233 0.000 0.810 27 A HN 0.454 nan 8.150 nan 0.000 0.446 28 Q N -0.022 119.634 119.800 -0.240 0.000 2.016 28 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 28 Q C 1.815 177.692 176.000 -0.205 0.000 0.978 28 Q CA 1.602 57.319 55.803 -0.143 0.000 0.833 28 Q CB -0.513 28.152 28.738 -0.122 0.000 0.895 28 Q HN 0.807 nan 8.270 nan 0.000 0.427 29 N N -0.163 118.365 118.700 -0.286 0.000 2.223 29 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 29 N C 1.850 177.231 175.510 -0.214 0.000 1.016 29 N CA 0.766 53.670 53.050 -0.244 0.000 0.863 29 N CB -0.125 38.218 38.487 -0.241 0.000 0.983 29 N HN 0.250 nan 8.380 nan 0.000 0.429 30 G N 0.961 109.532 108.800 -0.382 0.000 2.402 30 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 30 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 30 G C 1.621 176.390 174.900 -0.219 0.000 1.162 30 G CA 0.827 45.711 45.100 -0.359 0.000 0.777 30 G HN 0.352 nan 8.290 nan 0.000 0.539 31 A N 0.114 122.820 122.820 -0.190 0.000 1.902 31 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 31 A C 2.193 179.876 177.584 0.164 0.000 1.181 31 A CA 1.743 53.742 52.037 -0.064 0.000 0.623 31 A CB -0.776 18.243 19.000 0.033 0.000 0.818 31 A HN 0.502 nan 8.150 nan 0.000 0.443 32 Y N 0.600 120.929 120.300 0.048 0.000 2.128 32 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 32 Y C 2.572 178.465 175.900 -0.013 0.000 1.154 32 Y CA 2.451 60.563 58.100 0.020 0.000 1.149 32 Y CB -0.303 38.000 38.460 -0.263 0.000 0.976 32 Y HN 0.447 nan 8.280 nan 0.000 0.505 33 Q N -0.260 119.518 119.800 -0.037 0.000 2.124 33 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 33 Q C 2.480 178.399 176.000 -0.134 0.000 0.977 33 Q CA 1.347 57.076 55.803 -0.123 0.000 0.850 33 Q CB -0.328 28.378 28.738 -0.053 0.000 0.901 33 Q HN 0.612 nan 8.270 nan 0.000 0.429 34 A N 0.280 123.052 122.820 -0.080 0.000 1.968 34 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 34 A C 1.859 179.424 177.584 -0.032 0.000 1.169 34 A CA 0.868 52.883 52.037 -0.036 0.000 0.638 34 A CB -0.153 18.852 19.000 0.009 0.000 0.812 34 A HN 0.250 nan 8.150 nan 0.000 0.446 35 L N -1.366 119.830 121.223 -0.045 0.000 2.446 35 L HA 0.238 4.578 4.340 -0.000 0.000 0.219 35 L C 1.785 178.575 176.870 -0.133 0.000 1.116 35 L CA 1.348 56.148 54.840 -0.066 0.000 0.844 35 L CB -0.623 41.423 42.059 -0.023 0.000 0.970 35 L HN 0.667 nan 8.230 nan 0.000 0.457 36 G N -0.540 108.151 108.800 -0.182 0.000 2.148 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 36 G C 0.261 175.048 174.900 -0.189 0.000 0.981 36 G CA 0.610 45.603 45.100 -0.179 0.000 0.670 36 G HN 0.326 nan 8.290 nan 0.000 0.528 37 L N -0.131 120.957 121.223 -0.225 0.000 2.352 37 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 37 L C -0.482 176.313 176.870 -0.126 0.000 1.034 37 L CA -2.188 52.569 54.840 -0.138 0.000 0.806 37 L CB 1.334 43.348 42.059 -0.075 0.000 1.244 37 L HN -0.095 nan 8.230 nan 0.000 0.447 38 P HA 0.003 nan 4.420 nan 0.000 0.221 38 P C 0.252 177.685 177.300 0.221 0.000 1.155 38 P CA 0.701 63.847 63.100 0.077 0.000 0.812 38 P CB 0.222 31.964 31.700 0.069 0.000 0.801 39 T N 0.260 114.938 114.554 0.206 0.000 2.795 39 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 39 T C 0.231 175.007 174.700 0.127 0.000 0.980 39 T CA -0.221 62.010 62.100 0.217 0.000 1.012 39 T CB 1.555 70.514 68.868 0.153 0.000 0.936 39 T HN 0.175 nan 8.240 nan 0.000 0.457 40 G N 1.264 110.063 108.800 -0.001 0.000 2.495 40 G HA2 0.609 4.569 3.960 -0.000 0.000 0.294 40 G HA3 0.609 4.569 3.960 -0.000 0.000 0.294 40 G C -1.249 173.518 174.900 -0.222 0.000 1.397 40 G CA -0.623 44.214 45.100 -0.438 0.000 0.790 40 G HN 0.899 nan 8.290 nan 0.000 0.486 41 S N -1.754 113.798 115.700 -0.247 0.000 2.627 41 S HA 0.822 5.292 4.470 -0.000 0.000 0.283 41 S C -1.243 173.287 174.600 -0.117 0.000 1.127 41 S CA -0.782 57.399 58.200 -0.031 0.000 0.863 41 S CB 2.032 65.428 63.200 0.328 0.000 1.121 41 S HN 1.173 nan 8.310 nan 0.000 0.479 42 V N 2.478 122.391 119.914 -0.002 0.000 2.448 42 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 42 V C -0.282 175.892 176.094 0.132 0.000 1.025 42 V CA -0.692 61.606 62.300 -0.004 0.000 0.859 42 V CB 1.505 33.306 31.823 -0.036 0.000 0.988 42 V HN 0.970 nan 8.190 nan 0.000 0.431 43 M N 4.316 123.989 119.600 0.121 0.000 2.266 43 M HA 0.162 4.642 4.480 -0.000 0.000 0.340 43 M C 1.060 177.418 176.300 0.095 0.000 1.486 43 M CA -0.024 55.343 55.300 0.112 0.000 1.209 43 M CB 0.848 33.497 32.600 0.082 0.000 1.714 43 M HN 0.473 nan 8.290 nan 0.000 0.459 44 V N 4.691 124.656 119.914 0.086 0.000 2.407 44 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 44 V C -0.699 175.444 176.094 0.082 0.000 1.055 44 V CA 1.665 64.014 62.300 0.081 0.000 1.049 44 V CB -1.368 30.481 31.823 0.044 0.000 0.662 44 V HN 0.741 nan 8.190 nan 0.000 0.455 45 P HA 0.044 nan 4.420 nan 0.000 0.239 45 P C 0.639 178.014 177.300 0.124 0.000 1.184 45 P CA 0.680 63.862 63.100 0.137 0.000 0.760 45 P CB -0.302 31.555 31.700 0.261 0.000 0.884 46 G N 0.093 108.960 108.800 0.112 0.000 2.390 46 G HA2 0.319 4.279 3.960 -0.000 0.000 0.270 46 G HA3 0.319 4.279 3.960 -0.000 0.000 0.270 46 G C 1.260 176.213 174.900 0.087 0.000 1.211 46 G CA 0.088 45.263 45.100 0.125 0.000 0.842 46 G HN 0.109 nan 8.290 nan 0.000 0.519 47 A N 1.851 124.706 122.820 0.059 0.000 2.009 47 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 47 A C 1.552 178.933 177.584 -0.339 0.000 1.175 47 A CA 1.485 53.421 52.037 -0.168 0.000 0.651 47 A CB -0.379 18.477 19.000 -0.239 0.000 0.815 47 A HN 0.786 nan 8.150 nan 0.000 0.459 48 W N -1.597 119.720 121.300 0.028 0.000 3.123 48 W HA 0.553 5.213 4.660 -0.000 0.000 0.383 48 W C 2.009 178.533 176.519 0.008 0.000 1.102 48 W CA -0.108 57.252 57.345 0.024 0.000 1.865 48 W CB -0.099 29.381 29.460 0.033 0.000 1.111 48 W HN 0.326 nan 8.180 nan 0.000 0.621 49 A N 0.606 123.513 122.820 0.145 0.000 1.948 49 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 49 A C 2.110 179.764 177.584 0.116 0.000 1.177 49 A CA 2.414 54.519 52.037 0.113 0.000 0.636 49 A CB -0.901 18.159 19.000 0.101 0.000 0.815 49 A HN 0.222 nan 8.150 nan 0.000 0.449 50 S N -1.278 114.474 115.700 0.088 0.000 2.603 50 S HA 0.269 4.739 4.470 -0.000 0.000 0.220 50 S C 1.284 175.945 174.600 0.102 0.000 0.967 50 S CA 0.592 58.844 58.200 0.086 0.000 0.920 50 S CB -0.163 63.057 63.200 0.034 0.000 0.773 50 S HN 0.669 nan 8.310 nan 0.000 0.529 51 G N 0.959 109.843 108.800 0.141 0.000 3.434 51 G HA2 0.464 4.424 3.960 -0.000 0.000 0.258 51 G HA3 0.464 4.424 3.960 -0.000 0.000 0.258 51 G C -0.208 174.751 174.900 0.098 0.000 1.128 51 G CA -0.248 44.954 45.100 0.170 0.000 0.792 51 G HN 0.442 nan 8.290 nan 0.000 0.539 52 V N -0.115 119.812 119.914 0.020 0.000 2.409 52 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 52 V C -0.749 175.268 176.094 -0.128 0.000 1.017 52 V CA -1.215 61.027 62.300 -0.098 0.000 0.841 52 V CB 1.374 33.023 31.823 -0.291 0.000 1.003 52 V HN 0.071 nan 8.190 nan 0.000 0.426 53 K N 2.568 122.950 120.400 -0.029 0.000 2.259 53 K HA 0.944 5.264 4.320 -0.000 0.000 0.252 53 K C 0.165 176.810 176.600 0.076 0.000 0.936 53 K CA -0.156 56.128 56.287 -0.005 0.000 0.810 53 K CB 2.374 34.908 32.500 0.056 0.000 1.143 53 K HN 1.065 nan 8.250 nan 0.000 0.427 54 G N 0.335 109.166 108.800 0.051 0.000 2.506 54 G HA2 0.119 4.079 3.960 -0.000 0.000 0.292 54 G HA3 0.119 4.079 3.960 -0.000 0.000 0.292 54 G C -0.241 174.730 174.900 0.120 0.000 1.425 54 G CA -0.766 44.426 45.100 0.154 0.000 0.788 54 G HN 0.453 nan 8.290 nan 0.000 0.490 55 E N -0.200 120.080 120.200 0.132 0.000 2.110 55 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 55 E C 0.112 176.810 176.600 0.164 0.000 0.988 55 E CA 1.449 57.926 56.400 0.127 0.000 0.804 55 E CB 0.262 30.022 29.700 0.100 0.000 0.745 55 E HN 0.352 nan 8.360 nan 0.000 0.458 56 D N 0.189 120.707 120.400 0.196 0.000 2.749 56 D HA 0.255 4.895 4.640 -0.000 0.000 0.338 56 D C -1.392 175.104 176.300 0.326 0.000 1.236 56 D CA -0.464 53.700 54.000 0.274 0.000 0.845 56 D CB -0.051 40.914 40.800 0.276 0.000 1.080 56 D HN -0.133 nan 8.370 nan 0.000 0.497 57 L N 1.138 122.470 121.223 0.181 0.000 2.307 57 L HA 0.785 5.125 4.340 -0.000 0.000 0.282 57 L C 1.103 177.982 176.870 0.014 0.000 1.051 57 L CA -0.363 54.460 54.840 -0.029 0.000 0.804 57 L CB 1.578 43.283 42.059 -0.591 0.000 1.197 57 L HN 0.250 nan 8.230 nan 0.000 0.431 58 G N 1.452 110.038 108.800 -0.357 0.000 3.016 58 G HA2 0.578 4.538 3.960 -0.000 0.000 0.270 58 G HA3 0.578 4.538 3.960 -0.000 0.000 0.270 58 G C -1.266 173.553 174.900 -0.136 0.000 1.352 58 G CA -0.422 44.197 45.100 -0.800 0.000 1.060 58 G HN 0.488 nan 8.290 nan 0.000 0.538 59 V N -0.308 119.546 119.914 -0.101 0.000 2.357 59 V HA 0.527 4.647 4.120 -0.000 0.000 0.284 59 V C -0.804 175.373 176.094 0.139 0.000 1.018 59 V CA -0.874 61.466 62.300 0.067 0.000 0.841 59 V CB 0.606 32.422 31.823 -0.011 0.000 0.991 59 V HN 0.735 nan 8.190 nan 0.000 0.437 60 H N 6.633 125.744 119.070 0.068 0.000 3.089 60 H HA 0.437 4.993 4.556 -0.000 0.000 0.262 60 H C -0.109 175.247 175.328 0.046 0.000 1.160 60 H CA -0.175 55.931 56.048 0.096 0.000 1.482 60 H CB 0.169 29.995 29.762 0.107 0.000 1.511 60 H HN 0.775 nan 8.280 nan 0.000 0.483 61 L N 5.154 126.345 121.223 -0.053 0.000 2.453 61 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 61 L C 0.190 176.916 176.870 -0.240 0.000 1.182 61 L CA -0.292 54.480 54.840 -0.112 0.000 0.858 61 L CB 0.626 42.646 42.059 -0.065 0.000 1.120 61 L HN 0.389 nan 8.230 nan 0.000 0.474 62 V N 5.460 125.216 119.914 -0.264 0.000 2.656 62 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 62 V C -0.154 175.489 176.094 -0.751 0.000 1.051 62 V CA -0.341 61.697 62.300 -0.437 0.000 0.893 62 V CB 1.896 33.469 31.823 -0.415 0.000 0.999 62 V HN 0.783 nan 8.190 nan 0.000 0.426 63 L N 4.810 125.586 121.223 -0.745 0.000 3.360 63 L HA 0.358 4.698 4.340 -0.000 0.000 0.303 63 L C 0.491 177.012 176.870 -0.583 0.000 1.218 63 L CA 0.542 54.912 54.840 -0.784 0.000 1.059 63 L CB 0.967 42.853 42.059 -0.288 0.000 1.468 63 L HN 0.920 nan 8.230 nan 0.000 0.614 64 T N -3.533 110.722 114.554 -0.500 0.000 2.906 64 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 64 T C -0.400 174.239 174.700 -0.102 0.000 1.075 64 T CA -0.790 61.192 62.100 -0.197 0.000 1.005 64 T CB 2.472 71.213 68.868 -0.212 0.000 1.136 64 T HN -0.121 nan 8.240 nan 0.000 0.498 65 S N 0.310 116.006 115.700 -0.007 0.000 2.571 65 S HA 0.322 4.792 4.470 -0.000 0.000 0.238 65 S C 0.080 174.602 174.600 -0.130 0.000 1.153 65 S CA -0.620 57.586 58.200 0.009 0.000 1.141 65 S CB 0.728 64.050 63.200 0.202 0.000 1.133 65 S HN 0.764 nan 8.310 nan 0.000 0.464 66 E N 2.775 122.729 120.200 -0.410 0.000 2.170 66 E HA 0.108 4.458 4.350 -0.000 0.000 0.191 66 E C 0.149 176.476 176.600 -0.456 0.000 0.981 66 E CA 0.445 56.509 56.400 -0.561 0.000 0.830 66 E CB 0.162 29.300 29.700 -0.936 0.000 0.775 66 E HN 0.648 nan 8.360 nan 0.000 0.470 67 W N 1.953 123.275 121.300 0.035 0.000 2.251 67 W HA 0.144 4.804 4.660 -0.000 0.000 0.329 67 W C -1.468 175.036 176.519 -0.025 0.000 1.234 67 W CA -2.436 54.924 57.345 0.025 0.000 1.228 67 W CB -0.026 29.464 29.460 0.051 0.000 1.135 67 W HN -0.003 nan 8.180 nan 0.000 0.576 68 P HA -0.131 nan 4.420 nan 0.000 0.216 68 P C 0.039 177.370 177.300 0.052 0.000 1.150 68 P CA 1.802 64.952 63.100 0.083 0.000 0.843 68 P CB 0.575 32.332 31.700 0.096 0.000 0.787 69 A N -1.070 121.825 122.820 0.125 0.000 2.565 69 A HA 0.575 4.895 4.320 -0.000 0.000 0.298 69 A C -2.995 174.658 177.584 0.114 0.000 1.062 69 A CA -1.146 50.943 52.037 0.086 0.000 0.723 69 A CB 0.648 19.679 19.000 0.053 0.000 1.282 69 A HN -0.135 nan 8.150 nan 0.000 0.400 70 P HA 0.512 nan 4.420 nan 0.000 0.276 70 P C -0.872 176.505 177.300 0.129 0.000 1.244 70 P CA -0.204 62.965 63.100 0.115 0.000 0.801 70 P CB 0.730 32.512 31.700 0.135 0.000 1.006 71 R N 1.225 121.747 120.500 0.037 0.000 2.711 71 R HA 0.611 4.951 4.340 -0.000 0.000 0.284 71 R C -0.006 176.420 176.300 0.209 0.000 0.968 71 R CA -0.911 55.165 56.100 -0.040 0.000 0.924 71 R CB 1.664 31.526 30.300 -0.729 0.000 1.162 71 R HN 0.491 nan 8.270 nan 0.000 0.465 72 M N 1.989 121.780 119.600 0.319 0.000 2.423 72 M HA 0.460 4.940 4.480 -0.000 0.000 0.335 72 M C -0.133 176.423 176.300 0.427 0.000 1.177 72 M CA -0.340 55.196 55.300 0.392 0.000 1.038 72 M CB 1.800 34.635 32.600 0.391 0.000 1.641 72 M HN 0.242 nan 8.290 nan 0.000 0.455 73 R N 1.363 121.948 120.500 0.142 0.000 2.711 73 R HA 0.609 4.949 4.340 -0.000 0.000 0.284 73 R C -2.708 173.281 176.300 -0.518 0.000 0.968 73 R CA -2.041 53.900 56.100 -0.265 0.000 0.924 73 R CB 0.684 30.837 30.300 -0.245 0.000 1.162 73 R HN 0.283 nan 8.270 nan 0.000 0.465 74 P HA 0.030 nan 4.420 nan 0.000 0.271 74 P C 0.346 177.528 177.300 -0.197 0.000 1.218 74 P CA -0.337 62.388 63.100 -0.625 0.000 0.780 74 P CB 0.546 31.902 31.700 -0.573 0.000 0.901 75 L N 0.866 122.073 121.223 -0.027 0.000 2.046 75 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 75 L C 1.581 178.430 176.870 -0.035 0.000 1.077 75 L CA 1.983 56.813 54.840 -0.016 0.000 0.747 75 L CB -1.579 40.494 42.059 0.022 0.000 0.896 75 L HN 0.487 nan 8.230 nan 0.000 0.432 76 T N -2.805 111.734 114.554 -0.024 0.000 2.912 76 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 76 T C 0.524 175.194 174.700 -0.051 0.000 0.989 76 T CA -0.689 61.396 62.100 -0.025 0.000 0.995 76 T CB 1.176 70.045 68.868 0.001 0.000 1.077 76 T HN 0.371 nan 8.240 nan 0.000 0.531 77 E N -0.040 120.133 120.200 -0.044 0.000 2.423 77 E HA 0.270 4.620 4.350 -0.000 0.000 0.198 77 E C 0.808 177.384 176.600 -0.040 0.000 1.038 77 E CA -0.877 55.489 56.400 -0.056 0.000 1.011 77 E CB -0.465 29.203 29.700 -0.054 0.000 1.118 77 E HN 0.780 nan 8.360 nan 0.000 0.451 78 G N 1.585 110.371 108.800 -0.024 0.000 2.202 78 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.251 78 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.251 78 G C 0.364 175.255 174.900 -0.014 0.000 1.219 78 G CA -0.209 44.888 45.100 -0.006 0.000 0.943 78 G HN 0.288 nan 8.290 nan 0.000 0.465 79 E N 1.096 121.289 120.200 -0.010 0.000 2.268 79 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 79 E C 2.463 179.063 176.600 0.000 0.000 0.995 79 E CA 1.128 57.520 56.400 -0.013 0.000 0.836 79 E CB 0.191 29.885 29.700 -0.010 0.000 0.763 79 E HN 0.642 nan 8.360 nan 0.000 0.491 80 S N -0.502 115.208 115.700 0.016 0.000 2.593 80 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 80 S C 1.573 176.203 174.600 0.050 0.000 0.966 80 S CA 0.011 58.230 58.200 0.033 0.000 0.914 80 S CB 0.072 63.296 63.200 0.040 0.000 0.776 80 S HN 0.200 nan 8.310 nan 0.000 0.523 81 L N 0.972 122.223 121.223 0.046 0.000 2.585 81 L HA 0.332 4.672 4.340 -0.000 0.000 0.226 81 L C 1.191 178.103 176.870 0.070 0.000 1.113 81 L CA -0.130 54.765 54.840 0.092 0.000 0.876 81 L CB -0.037 42.084 42.059 0.103 0.000 1.072 81 L HN 0.423 nan 8.230 nan 0.000 0.468 82 R N -0.770 119.731 120.500 0.002 0.000 2.888 82 R HA 0.671 5.011 4.340 -0.000 0.000 0.266 82 R C -1.639 174.665 176.300 0.007 0.000 1.020 82 R CA -0.697 55.383 56.100 -0.033 0.000 0.963 82 R CB 2.028 32.257 30.300 -0.118 0.000 1.197 82 R HN -0.233 nan 8.270 nan 0.000 0.481 83 D N 0.210 120.626 120.400 0.025 0.000 2.931 83 D HA 0.092 4.732 4.640 -0.000 0.000 0.215 83 D C -0.507 175.832 176.300 0.066 0.000 1.297 83 D CA -0.468 53.557 54.000 0.042 0.000 0.892 83 D CB 1.856 42.690 40.800 0.057 0.000 1.642 83 D HN 0.674 nan 8.370 nan 0.000 0.560 84 E N 0.904 121.134 120.200 0.050 0.000 2.562 84 E HA 0.206 4.556 4.350 -0.000 0.000 0.214 84 E C 0.876 177.481 176.600 0.007 0.000 0.979 84 E CA -0.152 56.257 56.400 0.015 0.000 1.002 84 E CB 0.445 30.155 29.700 0.016 0.000 1.048 84 E HN 0.303 nan 8.360 nan 0.000 0.488 85 A N 1.542 124.388 122.820 0.043 0.000 2.206 85 A HA 0.364 4.684 4.320 -0.000 0.000 0.211 85 A C 1.737 179.238 177.584 -0.139 0.000 1.158 85 A CA 0.828 52.881 52.037 0.027 0.000 0.761 85 A CB -0.549 18.571 19.000 0.201 0.000 0.801 85 A HN 0.479 nan 8.150 nan 0.000 0.473 86 G N -2.497 106.226 108.800 -0.128 0.000 2.132 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.228 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.228 86 G C -0.135 174.539 174.900 -0.375 0.000 1.000 86 G CA 0.255 45.209 45.100 -0.242 0.000 0.693 86 G HN 0.412 nan 8.290 nan 0.000 0.515 87 Y N -0.935 119.310 120.300 -0.093 0.000 2.458 87 Y HA 0.726 5.275 4.550 -0.000 0.000 0.322 87 Y C 1.130 176.962 175.900 -0.115 0.000 1.259 87 Y CA -1.364 56.670 58.100 -0.109 0.000 1.302 87 Y CB 0.413 38.872 38.460 -0.001 0.000 1.314 87 Y HN 0.055 nan 8.280 nan 0.000 0.509 88 F N 2.033 122.091 119.950 0.181 0.000 2.589 88 F HA 0.110 4.637 4.527 -0.000 0.000 0.352 88 F C -1.803 174.029 175.800 0.053 0.000 1.168 88 F CA -1.717 56.329 58.000 0.076 0.000 1.353 88 F CB -0.473 38.553 39.000 0.045 0.000 1.116 88 F HN 0.214 nan 8.300 nan 0.000 0.608 89 P HA 0.010 nan 4.420 nan 0.000 0.267 89 P C 0.072 177.387 177.300 0.025 0.000 1.200 89 P CA 0.046 63.200 63.100 0.090 0.000 0.772 89 P CB 0.424 32.147 31.700 0.038 0.000 0.855 90 E N 0.533 120.724 120.200 -0.015 0.000 2.285 90 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 90 E C 0.201 176.717 176.600 -0.140 0.000 0.997 90 E CA 0.295 56.648 56.400 -0.079 0.000 0.845 90 E CB -0.066 29.593 29.700 -0.067 0.000 0.782 90 E HN 0.400 nan 8.360 nan 0.000 0.491 91 S N -0.680 114.941 115.700 -0.132 0.000 2.568 91 S HA 0.362 4.832 4.470 -0.000 0.000 0.293 91 S C 0.592 175.037 174.600 -0.259 0.000 1.089 91 S CA -0.930 57.160 58.200 -0.185 0.000 0.945 91 S CB 1.601 64.722 63.200 -0.130 0.000 1.077 91 S HN 0.121 nan 8.310 nan 0.000 0.485 92 L N 1.150 122.127 121.223 -0.410 0.000 2.079 92 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 92 L C 2.894 179.409 176.870 -0.591 0.000 1.081 92 L CA 1.894 56.269 54.840 -0.774 0.000 0.752 92 L CB -0.445 40.939 42.059 -1.125 0.000 0.896 92 L HN 0.971 nan 8.230 nan 0.000 0.433 93 E N 0.338 120.399 120.200 -0.232 0.000 2.033 93 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 93 E C 2.210 178.836 176.600 0.043 0.000 1.011 93 E CA 1.487 57.907 56.400 0.034 0.000 0.815 93 E CB -0.079 29.643 29.700 0.037 0.000 0.755 93 E HN 0.457 nan 8.360 nan 0.000 0.451 94 A N 1.205 124.011 122.820 -0.023 0.000 1.892 94 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 94 A C 2.201 179.795 177.584 0.016 0.000 1.188 94 A CA 1.813 53.852 52.037 0.003 0.000 0.631 94 A CB -0.928 18.063 19.000 -0.015 0.000 0.822 94 A HN 0.431 nan 8.150 nan 0.000 0.447 95 L N -1.266 119.919 121.223 -0.063 0.000 1.955 95 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 95 L C 2.342 179.274 176.870 0.103 0.000 1.072 95 L CA 2.222 57.033 54.840 -0.048 0.000 0.755 95 L CB -0.767 41.156 42.059 -0.228 0.000 0.888 95 L HN 0.568 nan 8.230 nan 0.000 0.432 96 W N 0.696 122.020 121.300 0.041 0.000 2.325 96 W HA -0.210 4.449 4.660 -0.000 0.000 0.299 96 W C 2.980 179.540 176.519 0.067 0.000 1.215 96 W CA 1.843 59.226 57.345 0.063 0.000 1.244 96 W CB -0.945 28.599 29.460 0.140 0.000 1.140 96 W HN 0.393 nan 8.180 nan 0.000 0.523 97 R N 1.905 122.575 120.500 0.284 0.000 2.081 97 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 97 R C 1.817 178.194 176.300 0.128 0.000 1.131 97 R CA 2.565 58.770 56.100 0.176 0.000 0.960 97 R CB -0.383 29.992 30.300 0.126 0.000 0.856 97 R HN 0.222 nan 8.270 nan 0.000 0.436 98 K N -1.210 119.258 120.400 0.114 0.000 2.402 98 K HA 0.386 4.706 4.320 -0.000 0.000 0.204 98 K C -0.436 176.211 176.600 0.078 0.000 1.056 98 K CA 0.069 56.405 56.287 0.082 0.000 1.069 98 K CB 1.100 33.638 32.500 0.062 0.000 0.888 98 K HN 0.111 nan 8.250 nan 0.000 0.546 99 A N 2.227 125.105 122.820 0.098 0.000 2.320 99 A HA 0.374 4.694 4.320 -0.000 0.000 0.287 99 A C -0.534 177.091 177.584 0.069 0.000 1.181 99 A CA -0.752 51.336 52.037 0.086 0.000 0.831 99 A CB 0.256 19.317 19.000 0.102 0.000 1.102 99 A HN 0.316 nan 8.150 nan 0.000 0.513 100 R N 2.249 122.781 120.500 0.054 0.000 2.441 100 R HA 0.395 4.735 4.340 -0.000 0.000 0.284 100 R C 1.233 177.557 176.300 0.040 0.000 1.070 100 R CA 0.204 56.329 56.100 0.041 0.000 1.047 100 R CB 1.029 31.349 30.300 0.033 0.000 1.016 100 R HN 0.791 nan 8.270 nan 0.000 0.477 101 A N 3.169 126.007 122.820 0.031 0.000 1.902 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 101 A C 1.615 179.218 177.584 0.032 0.000 1.181 101 A CA 1.528 53.582 52.037 0.028 0.000 0.623 101 A CB -0.261 18.748 19.000 0.015 0.000 0.818 101 A HN 0.808 nan 8.150 nan 0.000 0.443 102 E N 0.720 120.937 120.200 0.028 0.000 2.110 102 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 102 E C 1.764 178.384 176.600 0.033 0.000 0.988 102 E CA 1.440 57.856 56.400 0.028 0.000 0.804 102 E CB -0.450 29.263 29.700 0.021 0.000 0.745 102 E HN 0.761 nan 8.360 nan 0.000 0.458 103 E N 0.626 120.846 120.200 0.034 0.000 2.051 103 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 103 E C 2.186 178.818 176.600 0.053 0.000 0.991 103 E CA 1.404 57.827 56.400 0.039 0.000 0.799 103 E CB -0.156 29.567 29.700 0.038 0.000 0.748 103 E HN 0.087 nan 8.360 nan 0.000 0.449 104 V N 1.668 121.616 119.914 0.058 0.000 2.324 104 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 104 V C 2.358 178.487 176.094 0.059 0.000 1.060 104 V CA 2.019 64.357 62.300 0.064 0.000 1.042 104 V CB -0.506 31.352 31.823 0.057 0.000 0.650 104 V HN 0.304 nan 8.190 nan 0.000 0.450 105 E N -0.166 120.065 120.200 0.052 0.000 2.110 105 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 105 E C 2.522 179.156 176.600 0.057 0.000 0.988 105 E CA 1.136 57.570 56.400 0.056 0.000 0.804 105 E CB -0.003 29.727 29.700 0.051 0.000 0.745 105 E HN 0.524 nan 8.360 nan 0.000 0.458 106 R N 0.204 120.733 120.500 0.049 0.000 2.066 106 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 106 R C 2.381 178.708 176.300 0.045 0.000 1.131 106 R CA 1.487 57.613 56.100 0.044 0.000 0.955 106 R CB -0.220 30.100 30.300 0.034 0.000 0.851 106 R HN 0.092 nan 8.270 nan 0.000 0.432 107 E N 1.180 121.414 120.200 0.056 0.000 2.077 107 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 107 E C 1.871 178.505 176.600 0.056 0.000 0.989 107 E CA 1.264 57.709 56.400 0.074 0.000 0.800 107 E CB -0.189 29.585 29.700 0.124 0.000 0.746 107 E HN 0.238 nan 8.360 nan 0.000 0.452 108 L N 0.055 121.305 121.223 0.045 0.000 2.093 108 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 108 L C 2.563 179.421 176.870 -0.020 0.000 1.085 108 L CA 1.222 56.071 54.840 0.016 0.000 0.755 108 L CB -0.509 41.569 42.059 0.032 0.000 0.904 108 L HN 0.116 nan 8.230 nan 0.000 0.435 109 K N 0.521 120.931 120.400 0.017 0.000 2.044 109 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 109 K C 2.253 178.822 176.600 -0.052 0.000 1.049 109 K CA 1.682 57.979 56.287 0.016 0.000 0.927 109 K CB -0.243 32.315 32.500 0.096 0.000 0.713 109 K HN 0.298 nan 8.250 nan 0.000 0.443 110 A N 1.122 123.932 122.820 -0.018 0.000 1.902 110 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 110 A C 2.026 179.574 177.584 -0.061 0.000 1.181 110 A CA 1.464 53.486 52.037 -0.025 0.000 0.623 110 A CB -0.435 18.566 19.000 0.002 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 Q N -0.603 119.162 119.800 -0.058 0.000 2.046 111 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 111 Q C 2.100 178.012 176.000 -0.146 0.000 0.975 111 Q CA 1.463 57.227 55.803 -0.065 0.000 0.836 111 Q CB -0.298 28.423 28.738 -0.028 0.000 0.896 111 Q HN 0.745 nan 8.270 nan 0.000 0.428 112 I N 0.629 121.059 120.570 -0.234 0.000 2.208 112 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 112 I C 2.357 178.234 176.117 -0.400 0.000 1.097 112 I CA 1.338 62.403 61.300 -0.391 0.000 1.363 112 I CB -0.274 37.313 38.000 -0.688 0.000 1.051 112 I HN 0.279 nan 8.210 nan 0.000 0.413 113 Q N 0.505 120.109 119.800 -0.326 0.000 2.079 113 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 113 Q C 2.484 178.385 176.000 -0.165 0.000 0.974 113 Q CA 1.708 57.386 55.803 -0.208 0.000 0.840 113 Q CB -0.218 28.459 28.738 -0.100 0.000 0.898 113 Q HN 0.575 nan 8.270 nan 0.000 0.430 114 A N 0.974 123.709 122.820 -0.141 0.000 1.883 114 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 114 A C 2.290 179.756 177.584 -0.196 0.000 1.186 114 A CA 1.669 53.632 52.037 -0.123 0.000 0.624 114 A CB -0.994 17.961 19.000 -0.076 0.000 0.822 114 A HN 0.430 nan 8.150 nan 0.000 0.444 115 A N -0.058 122.605 122.820 -0.262 0.000 1.892 115 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 115 A C 2.508 179.695 177.584 -0.661 0.000 1.188 115 A CA 2.510 54.256 52.037 -0.485 0.000 0.631 115 A CB -1.101 17.627 19.000 -0.453 0.000 0.822 115 A HN 1.197 nan 8.150 nan 0.000 0.447 116 A N -0.975 121.584 122.820 -0.434 0.000 1.972 116 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 116 A C 1.940 179.367 177.584 -0.262 0.000 1.169 116 A CA 2.029 53.857 52.037 -0.349 0.000 0.635 116 A CB -0.303 18.565 19.000 -0.219 0.000 0.810 116 A HN 0.377 nan 8.150 nan 0.000 0.446 117 K N -0.634 119.641 120.400 -0.209 0.000 2.504 117 K HA 0.215 4.535 4.320 -0.000 0.000 0.195 117 K C 1.157 177.688 176.600 -0.115 0.000 1.036 117 K CA 0.548 56.758 56.287 -0.130 0.000 0.984 117 K CB -0.142 32.306 32.500 -0.087 0.000 0.788 117 K HN 0.543 nan 8.250 nan 0.000 0.488 118 L N -1.230 119.873 121.223 -0.199 0.000 2.642 118 L HA 0.312 4.652 4.340 -0.000 0.000 0.233 118 L C -0.274 176.675 176.870 0.130 0.000 1.077 118 L CA -0.341 54.480 54.840 -0.033 0.000 0.879 118 L CB 0.325 42.422 42.059 0.064 0.000 1.151 118 L HN 0.034 nan 8.230 nan 0.000 0.495 119 F N -4.816 115.121 119.950 -0.021 0.000 2.900 119 F HA 0.361 4.888 4.527 -0.000 0.000 0.321 119 F C -0.598 175.193 175.800 -0.015 0.000 1.160 119 F CA -1.174 56.819 58.000 -0.012 0.000 0.890 119 F CB 0.633 39.624 39.000 -0.015 0.000 1.334 119 F HN -0.484 nan 8.300 nan 0.000 0.459 120 S N 2.672 118.513 115.700 0.234 0.000 2.681 120 S HA 0.428 4.898 4.470 -0.000 0.000 0.313 120 S C -2.547 172.163 174.600 0.183 0.000 1.137 120 S CA -0.925 57.340 58.200 0.109 0.000 1.045 120 S CB -0.299 62.967 63.200 0.109 0.000 1.208 120 S HN 0.277 nan 8.310 nan 0.000 0.523 121 P HA 0.116 nan 4.420 nan 0.000 0.268 121 P C 0.845 178.181 177.300 0.060 0.000 1.205 121 P CA -0.117 63.025 63.100 0.070 0.000 0.771 121 P CB 0.637 32.238 31.700 -0.165 0.000 0.858 122 T N -1.817 112.800 114.554 0.104 0.000 2.975 122 T HA 0.125 4.475 4.350 -0.000 0.000 0.257 122 T C 0.492 175.277 174.700 0.142 0.000 1.003 122 T CA 0.125 62.329 62.100 0.173 0.000 0.932 122 T CB -0.292 68.792 68.868 0.359 0.000 1.087 122 T HN 0.637 nan 8.240 nan 0.000 0.512 123 H N -1.024 118.019 119.070 -0.044 0.000 2.918 123 H HA 0.740 5.296 4.556 -0.000 0.000 0.303 123 H C -2.387 172.820 175.328 -0.201 0.000 1.380 123 H CA -1.208 54.677 56.048 -0.272 0.000 1.134 123 H CB 1.105 30.463 29.762 -0.674 0.000 1.842 123 H HN 0.116 nan 8.280 nan 0.000 0.533 124 L N 1.893 123.022 121.223 -0.157 0.000 2.431 124 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 124 L C -1.483 175.464 176.870 0.127 0.000 0.978 124 L CA 0.026 54.830 54.840 -0.060 0.000 0.822 124 L CB 1.859 43.798 42.059 -0.199 0.000 1.310 124 L HN 1.041 nan 8.230 nan 0.000 0.409 125 D N 2.790 123.352 120.400 0.271 0.000 2.759 125 D HA 0.818 5.458 4.640 -0.000 0.000 0.321 125 D C -1.501 174.889 176.300 0.149 0.000 1.267 125 D CA -0.607 53.567 54.000 0.289 0.000 0.933 125 D CB 1.660 42.632 40.800 0.285 0.000 1.431 125 D HN 0.623 nan 8.370 nan 0.000 0.504 126 A N -0.213 122.595 122.820 -0.019 0.000 2.359 126 A HA 0.547 4.867 4.320 -0.000 0.000 0.303 126 A C -1.256 176.188 177.584 -0.232 0.000 1.066 126 A CA -0.780 51.134 52.037 -0.204 0.000 0.730 126 A CB 0.648 19.459 19.000 -0.315 0.000 1.211 126 A HN 0.713 nan 8.150 nan 0.000 0.439 127 H N 1.733 120.388 119.070 -0.691 0.000 3.125 127 H HA 0.123 4.679 4.556 -0.000 0.000 0.310 127 H C 0.868 176.060 175.328 -0.226 0.000 0.980 127 H CA 2.450 58.201 56.048 -0.494 0.000 1.422 127 H CB 0.123 29.561 29.762 -0.539 0.000 1.432 127 H HN 0.820 nan 8.280 nan 0.000 0.577 128 Q N 2.689 122.168 119.800 -0.535 0.000 2.406 128 Q HA -0.229 4.111 4.340 -0.000 0.000 0.236 128 Q C 0.945 176.821 176.000 -0.206 0.000 0.799 128 Q CA 0.862 56.415 55.803 -0.416 0.000 1.286 128 Q CB -1.628 26.797 28.738 -0.522 0.000 1.615 128 Q HN 1.235 nan 8.270 nan 0.000 0.621 129 G N -0.607 108.108 108.800 -0.140 0.000 2.341 129 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.292 129 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.292 129 G C 0.806 175.706 174.900 -0.000 0.000 1.021 129 G CA 0.797 45.849 45.100 -0.081 0.000 0.905 129 G HN 0.925 nan 8.290 nan 0.000 0.508 130 A N -0.607 122.152 122.820 -0.101 0.000 2.024 130 A HA 0.083 4.403 4.320 -0.000 0.000 0.220 130 A C 2.506 180.182 177.584 0.153 0.000 1.164 130 A CA 2.461 54.467 52.037 -0.051 0.000 0.643 130 A CB -0.341 18.538 19.000 -0.202 0.000 0.806 130 A HN 1.811 nan 8.150 nan 0.000 0.451 131 V N -2.933 116.952 119.914 -0.048 0.000 3.611 131 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 131 V C 1.454 177.492 176.094 -0.093 0.000 1.247 131 V CA 0.640 62.877 62.300 -0.104 0.000 1.198 131 V CB -0.827 30.784 31.823 -0.353 0.000 0.977 131 V HN 0.211 nan 8.190 nan 0.000 0.445 132 L N 0.082 121.329 121.223 0.039 0.000 2.179 132 L HA 0.245 4.585 4.340 -0.000 0.000 0.208 132 L C 1.746 178.254 176.870 -0.603 0.000 1.096 132 L CA 0.726 55.492 54.840 -0.122 0.000 0.779 132 L CB -0.946 41.166 42.059 0.088 0.000 0.922 132 L HN 0.386 nan 8.230 nan 0.000 0.443 133 R N 0.571 120.501 120.500 -0.950 0.000 2.486 133 R HA -0.085 4.255 4.340 -0.000 0.000 0.303 133 R C -1.433 174.450 176.300 -0.694 0.000 0.958 133 R CA -0.749 54.516 56.100 -1.393 0.000 1.077 133 R CB 0.576 30.312 30.300 -0.940 0.000 0.921 133 R HN 0.042 nan 8.270 nan 0.000 0.406 134 P HA -0.164 nan 4.420 nan 0.000 0.215 134 P C 0.576 177.768 177.300 -0.180 0.000 1.157 134 P CA 0.700 63.612 63.100 -0.313 0.000 0.859 134 P CB 0.126 31.679 31.700 -0.244 0.000 0.786 135 D N -0.232 120.062 120.400 -0.178 0.000 2.897 135 D HA -0.254 4.386 4.640 -0.000 0.000 0.560 135 D C 1.620 177.876 176.300 -0.074 0.000 0.994 135 D CA 1.969 55.897 54.000 -0.120 0.000 1.576 135 D CB -1.051 39.649 40.800 -0.166 0.000 0.580 135 D HN 0.060 nan 8.370 nan 0.000 0.491 136 L N -0.305 120.862 121.223 -0.093 0.000 2.131 136 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 136 L C 2.801 179.672 176.870 0.002 0.000 1.087 136 L CA 1.004 55.825 54.840 -0.031 0.000 0.767 136 L CB -0.626 41.420 42.059 -0.022 0.000 0.917 136 L HN 0.118 nan 8.230 nan 0.000 0.441 137 A N 0.201 122.997 122.820 -0.041 0.000 1.958 137 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 137 A C 2.387 180.039 177.584 0.113 0.000 1.178 137 A CA 2.157 54.217 52.037 0.038 0.000 0.642 137 A CB -0.536 18.450 19.000 -0.022 0.000 0.816 137 A HN 0.475 nan 8.150 nan 0.000 0.453 138 E N 0.150 120.380 120.200 0.049 0.000 2.072 138 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 138 E C 2.071 178.715 176.600 0.073 0.000 0.982 138 E CA 1.494 57.927 56.400 0.056 0.000 0.803 138 E CB -0.321 29.393 29.700 0.023 0.000 0.755 138 E HN 0.324 nan 8.360 nan 0.000 0.453 139 V N 1.231 121.188 119.914 0.072 0.000 2.332 139 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 139 V C 2.391 178.559 176.094 0.123 0.000 1.055 139 V CA 2.162 64.512 62.300 0.083 0.000 1.038 139 V CB -0.910 30.958 31.823 0.074 0.000 0.651 139 V HN 0.365 nan 8.190 nan 0.000 0.450 140 Y N 0.570 120.865 120.300 -0.008 0.000 2.128 140 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 140 Y C 2.168 178.053 175.900 -0.024 0.000 1.154 140 Y CA 1.798 59.883 58.100 -0.026 0.000 1.149 140 Y CB -0.372 38.061 38.460 -0.045 0.000 0.976 140 Y HN 0.171 nan 8.280 nan 0.000 0.505 141 L N -0.228 120.967 121.223 -0.047 0.000 2.093 141 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 141 L C 2.715 179.592 176.870 0.013 0.000 1.085 141 L CA 1.601 56.376 54.840 -0.109 0.000 0.755 141 L CB -0.552 41.543 42.059 0.060 0.000 0.904 141 L HN 0.111 nan 8.230 nan 0.000 0.435 142 R N 0.595 121.124 120.500 0.048 0.000 2.081 142 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 142 R C 2.322 178.656 176.300 0.057 0.000 1.131 142 R CA 1.323 57.462 56.100 0.064 0.000 0.960 142 R CB -0.198 30.134 30.300 0.053 0.000 0.856 142 R HN 0.265 nan 8.270 nan 0.000 0.436 143 L N 0.111 121.362 121.223 0.048 0.000 2.083 143 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 143 L C 2.654 179.580 176.870 0.093 0.000 1.083 143 L CA 1.211 56.117 54.840 0.110 0.000 0.752 143 L CB -0.578 41.555 42.059 0.123 0.000 0.899 143 L HN 0.361 nan 8.230 nan 0.000 0.433 144 A N -0.079 122.688 122.820 -0.089 0.000 1.908 144 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 144 A C 2.140 179.752 177.584 0.047 0.000 1.181 144 A CA 1.984 53.918 52.037 -0.172 0.000 0.627 144 A CB -0.461 18.218 19.000 -0.535 0.000 0.818 144 A HN 0.387 nan 8.150 nan 0.000 0.445 145 E N 0.140 120.457 120.200 0.195 0.000 2.012 145 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 145 E C 2.155 178.839 176.600 0.140 0.000 1.007 145 E CA 1.875 58.474 56.400 0.332 0.000 0.816 145 E CB -0.595 29.259 29.700 0.256 0.000 0.762 145 E HN 0.461 nan 8.360 nan 0.000 0.451 146 A N -0.587 122.246 122.820 0.022 0.000 1.892 146 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 146 A C 1.916 179.340 177.584 -0.266 0.000 1.188 146 A CA 1.953 53.893 52.037 -0.162 0.000 0.631 146 A CB -0.940 17.883 19.000 -0.294 0.000 0.822 146 A HN 0.503 nan 8.150 nan 0.000 0.447 147 Y N -1.359 118.889 120.300 -0.087 0.000 2.468 147 Y HA 0.275 4.825 4.550 -0.000 0.000 0.268 147 Y C 0.490 176.238 175.900 -0.253 0.000 1.177 147 Y CA 0.146 58.161 58.100 -0.141 0.000 1.265 147 Y CB 0.078 38.459 38.460 -0.133 0.000 1.103 147 Y HN 0.324 nan 8.280 nan 0.000 0.522 148 R N 0.499 120.850 120.500 -0.249 0.000 3.209 148 R HA -0.181 4.159 4.340 -0.000 0.000 0.252 148 R C -1.434 174.401 176.300 -0.775 0.000 0.958 148 R CA 0.327 55.887 56.100 -0.900 0.000 0.651 148 R CB -2.478 27.341 30.300 -0.802 0.000 1.142 148 R HN 0.275 nan 8.270 nan 0.000 0.441 149 L N 0.251 121.230 121.223 -0.407 0.000 2.406 149 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 149 L C 0.375 177.134 176.870 -0.185 0.000 0.980 149 L CA -1.110 53.590 54.840 -0.233 0.000 0.831 149 L CB 2.043 43.992 42.059 -0.184 0.000 1.253 149 L HN 0.042 nan 8.230 nan 0.000 0.406 150 V N 5.841 125.710 119.914 -0.075 0.000 2.485 150 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 150 V C -1.999 173.752 176.094 -0.572 0.000 1.022 150 V CA -0.761 61.425 62.300 -0.189 0.000 1.067 150 V CB 0.628 32.493 31.823 0.070 0.000 0.967 150 V HN 0.554 nan 8.190 nan 0.000 0.479 151 P HA 0.270 nan 4.420 nan 0.000 0.278 151 P C -0.811 176.179 177.300 -0.516 0.000 1.258 151 P CA -0.796 61.873 63.100 -0.719 0.000 0.811 151 P CB 1.545 32.619 31.700 -1.043 0.000 1.063 152 L N 2.533 123.609 121.223 -0.245 0.000 2.305 152 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 152 L C -0.970 175.898 176.870 -0.003 0.000 1.085 152 L CA -0.115 54.625 54.840 -0.167 0.000 0.813 152 L CB 0.500 42.486 42.059 -0.121 0.000 1.157 152 L HN 0.087 nan 8.230 nan 0.000 0.436 153 V N 6.708 126.621 119.914 -0.002 0.000 2.624 153 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 153 V C -2.326 173.800 176.094 0.053 0.000 1.077 153 V CA -0.912 61.415 62.300 0.044 0.000 0.905 153 V CB 1.688 33.552 31.823 0.069 0.000 1.025 153 V HN 0.740 nan 8.190 nan 0.000 0.440 154 P HA 0.405 nan 4.420 nan 0.000 0.278 154 P C 0.529 177.875 177.300 0.075 0.000 1.266 154 P CA -0.214 62.923 63.100 0.062 0.000 0.807 154 P CB 2.052 33.721 31.700 -0.052 0.000 1.094 155 E N 0.160 120.422 120.200 0.103 0.000 2.008 155 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 155 E C 0.736 177.381 176.600 0.076 0.000 0.986 155 E CA 1.032 57.483 56.400 0.085 0.000 0.807 155 E CB -0.221 29.530 29.700 0.086 0.000 0.766 155 E HN 0.426 nan 8.360 nan 0.000 0.450 156 S N -1.083 114.668 115.700 0.084 0.000 2.690 156 S HA 0.316 4.786 4.470 -0.000 0.000 0.291 156 S C 0.413 175.038 174.600 0.041 0.000 1.138 156 S CA -0.815 57.427 58.200 0.069 0.000 1.013 156 S CB 0.704 63.956 63.200 0.086 0.000 1.053 156 S HN 0.308 nan 8.310 nan 0.000 0.539 157 L N 0.331 121.571 121.223 0.028 0.000 3.014 157 L HA 0.540 4.880 4.340 -0.000 0.000 0.263 157 L C 0.389 177.268 176.870 0.016 0.000 1.207 157 L CA -0.451 54.388 54.840 -0.001 0.000 1.017 157 L CB -0.733 41.323 42.059 -0.004 0.000 1.360 157 L HN 0.490 nan 8.230 nan 0.000 0.560 158 E N 1.647 121.872 120.200 0.042 0.000 2.418 158 E HA 0.308 4.658 4.350 -0.000 0.000 0.261 158 E C 1.340 177.982 176.600 0.070 0.000 1.070 158 E CA 1.252 57.684 56.400 0.054 0.000 0.931 158 E CB 0.626 30.366 29.700 0.068 0.000 0.954 158 E HN 0.389 nan 8.360 nan 0.000 0.439 159 G N 3.235 112.076 108.800 0.069 0.000 2.361 159 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.294 159 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.294 159 G C 0.447 175.404 174.900 0.095 0.000 1.004 159 G CA 0.836 45.987 45.100 0.086 0.000 0.870 159 G HN 0.440 nan 8.290 nan 0.000 0.510 160 L N -0.619 120.641 121.223 0.062 0.000 2.808 160 L HA 0.336 4.676 4.340 -0.000 0.000 0.246 160 L C 2.064 178.969 176.870 0.058 0.000 1.153 160 L CA 0.223 55.092 54.840 0.048 0.000 0.956 160 L CB -0.046 41.996 42.059 -0.027 0.000 1.270 160 L HN 0.649 nan 8.230 nan 0.000 0.528 161 G N 1.360 110.194 108.800 0.056 0.000 2.296 161 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.282 161 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.282 161 G C 0.410 175.349 174.900 0.065 0.000 1.014 161 G CA 0.332 45.465 45.100 0.055 0.000 0.812 161 G HN 0.180 nan 8.290 nan 0.000 0.508 162 V N 1.045 120.989 119.914 0.051 0.000 2.557 162 V HA 0.163 4.283 4.120 -0.000 0.000 0.301 162 V C -1.054 175.000 176.094 -0.068 0.000 1.026 162 V CA -0.677 61.647 62.300 0.040 0.000 1.137 162 V CB 0.383 32.226 31.823 0.034 0.000 0.917 162 V HN 0.229 nan 8.190 nan 0.000 0.484 163 P HA 0.070 nan 4.420 nan 0.000 0.260 163 P C -1.697 175.362 177.300 -0.401 0.000 1.185 163 P CA -0.919 61.921 63.100 -0.433 0.000 0.763 163 P CB 0.100 31.221 31.700 -0.965 0.000 0.776 164 P HA -0.230 nan 4.420 nan 0.000 0.219 164 P C -0.962 176.239 177.300 -0.165 0.000 1.159 164 P CA 2.796 65.803 63.100 -0.154 0.000 0.944 164 P CB -2.115 29.514 31.700 -0.120 0.000 0.792 165 P HA -0.168 nan 4.420 nan 0.000 0.218 165 P C 1.628 178.928 177.300 0.001 0.000 1.146 165 P CA 1.435 64.447 63.100 -0.146 0.000 0.820 165 P CB -0.778 30.805 31.700 -0.194 0.000 0.778 166 F N -1.418 118.446 119.950 -0.144 0.000 2.367 166 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 166 F C 2.256 177.990 175.800 -0.110 0.000 1.094 166 F CA -0.460 57.442 58.000 -0.164 0.000 1.409 166 F CB -0.537 38.310 39.000 -0.256 0.000 1.064 166 F HN -0.206 nan 8.300 nan 0.000 0.528 167 L N 0.922 122.193 121.223 0.080 0.000 1.997 167 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 167 L C -0.339 176.548 176.870 0.028 0.000 1.074 167 L CA 2.415 57.278 54.840 0.037 0.000 0.763 167 L CB -2.752 39.311 42.059 0.007 0.000 0.890 167 L HN -0.000 nan 8.230 nan 0.000 0.434 168 P HA -0.154 nan 4.420 nan 0.000 0.213 168 P C 1.401 178.708 177.300 0.011 0.000 1.170 168 P CA 1.294 64.398 63.100 0.008 0.000 0.898 168 P CB 0.027 31.729 31.700 0.003 0.000 0.787 169 E N -0.789 119.419 120.200 0.014 0.000 2.204 169 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 169 E C 2.049 178.651 176.600 0.004 0.000 0.989 169 E CA 0.681 57.083 56.400 0.002 0.000 0.824 169 E CB -1.003 28.688 29.700 -0.014 0.000 0.756 169 E HN 0.207 nan 8.360 nan 0.000 0.477 170 L N 0.335 121.563 121.223 0.008 0.000 1.988 170 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 170 L C 2.402 179.294 176.870 0.037 0.000 1.071 170 L CA 1.359 56.207 54.840 0.013 0.000 0.744 170 L CB -0.297 41.770 42.059 0.012 0.000 0.893 170 L HN 0.091 nan 8.230 nan 0.000 0.433 171 E N -0.296 119.926 120.200 0.036 0.000 2.208 171 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 171 E C 2.283 178.927 176.600 0.073 0.000 1.014 171 E CA 1.292 57.720 56.400 0.048 0.000 0.819 171 E CB 0.011 29.724 29.700 0.022 0.000 0.735 171 E HN 0.144 nan 8.360 nan 0.000 0.469 172 R N 0.023 120.555 120.500 0.053 0.000 2.056 172 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 172 R C 2.318 178.686 176.300 0.114 0.000 1.149 172 R CA 1.631 57.768 56.100 0.060 0.000 0.937 172 R CB -0.492 29.824 30.300 0.025 0.000 0.835 172 R HN 0.226 nan 8.270 nan 0.000 0.430 173 L N 0.716 121.989 121.223 0.083 0.000 2.093 173 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 173 L C 2.637 179.572 176.870 0.108 0.000 1.085 173 L CA 1.287 56.181 54.840 0.090 0.000 0.755 173 L CB -1.260 40.840 42.059 0.067 0.000 0.904 173 L HN 0.134 nan 8.230 nan 0.000 0.435 174 L N -1.188 120.099 121.223 0.108 0.000 2.043 174 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 174 L C 2.756 179.703 176.870 0.128 0.000 1.075 174 L CA 1.670 56.577 54.840 0.111 0.000 0.752 174 L CB -0.383 41.734 42.059 0.096 0.000 0.891 174 L HN 0.355 nan 8.230 nan 0.000 0.432 175 Y N 0.336 120.653 120.300 0.029 0.000 2.263 175 Y HA -0.213 4.337 4.550 -0.000 0.000 0.292 175 Y C 2.336 178.245 175.900 0.015 0.000 1.130 175 Y CA 1.953 60.066 58.100 0.021 0.000 1.179 175 Y CB -0.026 38.442 38.460 0.013 0.000 0.998 175 Y HN 0.307 nan 8.280 nan 0.000 0.532 176 E N -0.475 119.798 120.200 0.122 0.000 2.072 176 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 176 E C 0.819 177.386 176.600 -0.055 0.000 0.982 176 E CA 0.914 57.332 56.400 0.030 0.000 0.803 176 E CB -0.250 29.511 29.700 0.101 0.000 0.755 176 E HN 0.142 nan 8.360 nan 0.000 0.453 177 T N 2.242 116.795 114.554 -0.002 0.000 2.867 177 T HA -0.053 4.297 4.350 -0.000 0.000 0.290 177 T C -1.600 173.035 174.700 -0.108 0.000 1.025 177 T CA -0.937 61.163 62.100 -0.000 0.000 1.146 177 T CB 0.714 69.670 68.868 0.147 0.000 1.024 177 T HN 0.042 nan 8.240 nan 0.000 0.519 178 P HA 0.037 nan 4.420 nan 0.000 0.229 178 P C 0.269 177.376 177.300 -0.322 0.000 1.160 178 P CA 0.427 63.321 63.100 -0.343 0.000 0.777 178 P CB 0.062 31.464 31.700 -0.496 0.000 0.814 179 F N 2.953 122.861 119.950 -0.070 0.000 2.459 179 F HA 0.218 4.745 4.527 -0.000 0.000 0.346 179 F C -1.122 174.667 175.800 -0.019 0.000 1.128 179 F CA -2.270 55.702 58.000 -0.047 0.000 1.268 179 F CB -0.327 38.649 39.000 -0.040 0.000 1.161 179 F HN -0.099 nan 8.300 nan 0.000 0.583 180 P HA 0.120 nan 4.420 nan 0.000 0.274 180 P C -1.486 175.909 177.300 0.158 0.000 1.237 180 P CA -0.401 62.791 63.100 0.154 0.000 0.793 180 P CB 0.862 32.666 31.700 0.173 0.000 0.977 181 Q N -0.293 119.575 119.800 0.114 0.000 2.297 181 Q HA 0.623 4.963 4.340 -0.000 0.000 0.268 181 Q C -0.591 175.474 176.000 0.109 0.000 1.045 181 Q CA -1.095 54.773 55.803 0.108 0.000 0.861 181 Q CB 2.246 31.032 28.738 0.080 0.000 1.344 181 Q HN 0.359 nan 8.270 nan 0.000 0.452 182 V N -1.960 118.030 119.914 0.127 0.000 3.007 182 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 182 V C -0.839 175.358 176.094 0.172 0.000 1.120 182 V CA -1.257 61.124 62.300 0.136 0.000 0.980 182 V CB 1.978 33.915 31.823 0.190 0.000 1.033 182 V HN 0.669 nan 8.190 nan 0.000 0.429 183 R N 2.155 122.718 120.500 0.105 0.000 2.291 183 R HA 0.371 4.711 4.340 -0.000 0.000 0.333 183 R C -0.847 175.670 176.300 0.361 0.000 1.082 183 R CA -0.249 55.951 56.100 0.167 0.000 0.948 183 R CB 0.287 30.568 30.300 -0.031 0.000 1.009 183 R HN 0.735 nan 8.270 nan 0.000 0.460 184 F N 5.164 125.262 119.950 0.247 0.000 2.467 184 F HA 0.226 4.753 4.527 -0.000 0.000 0.362 184 F C -0.633 175.333 175.800 0.278 0.000 1.090 184 F CA -0.100 58.093 58.000 0.321 0.000 1.202 184 F CB 0.423 39.580 39.000 0.261 0.000 1.113 184 F HN 0.306 nan 8.300 nan 0.000 0.541 185 L N 5.773 126.910 121.223 -0.144 0.000 2.381 185 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 185 L C -1.334 175.391 176.870 -0.241 0.000 0.988 185 L CA -0.786 54.033 54.840 -0.035 0.000 0.824 185 L CB 1.891 43.995 42.059 0.075 0.000 1.263 185 L HN 0.429 nan 8.230 nan 0.000 0.410 186 D N 4.086 124.440 120.400 -0.076 0.000 2.402 186 D HA 0.315 4.955 4.640 -0.000 0.000 0.252 186 D C -1.815 174.385 176.300 -0.168 0.000 1.294 186 D CA -1.557 52.383 54.000 -0.101 0.000 0.948 186 D CB 2.305 43.127 40.800 0.038 0.000 1.202 186 D HN 0.167 nan 8.370 nan 0.000 0.561 187 P HA -0.081 nan 4.420 nan 0.000 0.229 187 P C 0.415 177.523 177.300 -0.319 0.000 1.160 187 P CA 0.017 62.600 63.100 -0.862 0.000 0.777 187 P CB 0.064 31.055 31.700 -1.181 0.000 0.814 188 Y N 1.472 121.637 120.300 -0.224 0.000 2.717 188 Y HA 0.255 4.805 4.550 -0.000 0.000 0.330 188 Y C 1.829 177.661 175.900 -0.114 0.000 1.217 188 Y CA 2.034 60.031 58.100 -0.172 0.000 1.506 188 Y CB -0.021 38.316 38.460 -0.205 0.000 1.268 188 Y HN 0.284 nan 8.280 nan 0.000 0.561 189 G N 3.440 112.187 108.800 -0.089 0.000 2.611 189 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.208 189 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.208 189 G C -0.575 174.266 174.900 -0.099 0.000 1.201 189 G CA -0.159 44.924 45.100 -0.029 0.000 0.739 189 G HN 0.554 nan 8.290 nan 0.000 0.528 190 L N 3.598 124.747 121.223 -0.123 0.000 2.461 190 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 190 L C -1.343 175.450 176.870 -0.128 0.000 1.197 190 L CA -1.302 53.472 54.840 -0.110 0.000 0.836 190 L CB -0.453 41.529 42.059 -0.128 0.000 1.105 190 L HN 0.242 nan 8.230 nan 0.000 0.477 191 P HA 0.106 nan 4.420 nan 0.000 0.268 191 P C -2.118 175.130 177.300 -0.087 0.000 1.205 191 P CA -1.148 61.897 63.100 -0.093 0.000 0.771 191 P CB 0.092 31.756 31.700 -0.060 0.000 0.858 192 P HA -0.256 nan 4.420 nan 0.000 0.219 192 P C 1.489 178.771 177.300 -0.030 0.000 1.161 192 P CA 1.939 64.993 63.100 -0.077 0.000 0.909 192 P CB -0.159 31.475 31.700 -0.111 0.000 0.793 193 E N -0.040 120.140 120.200 -0.033 0.000 2.347 193 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 193 E C 1.397 177.996 176.600 -0.001 0.000 1.008 193 E CA 1.185 57.575 56.400 -0.017 0.000 0.852 193 E CB -0.874 28.812 29.700 -0.023 0.000 0.783 193 E HN 0.421 nan 8.360 nan 0.000 0.505 194 E N 0.293 120.494 120.200 0.003 0.000 2.447 194 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 194 E C 1.775 178.415 176.600 0.067 0.000 1.028 194 E CA -0.155 56.261 56.400 0.027 0.000 0.876 194 E CB 0.147 29.860 29.700 0.023 0.000 0.885 194 E HN -0.043 nan 8.360 nan 0.000 0.500 195 R N 1.157 121.695 120.500 0.062 0.000 2.117 195 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 195 R C 2.001 178.465 176.300 0.273 0.000 1.143 195 R CA 1.035 57.214 56.100 0.133 0.000 0.968 195 R CB -0.590 29.780 30.300 0.117 0.000 0.863 195 R HN 0.214 nan 8.270 nan 0.000 0.444 196 L N -0.386 120.930 121.223 0.155 0.000 2.046 196 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 196 L C 2.065 179.006 176.870 0.117 0.000 1.077 196 L CA 2.433 57.337 54.840 0.107 0.000 0.747 196 L CB -1.243 40.790 42.059 -0.044 0.000 0.896 196 L HN 0.274 nan 8.230 nan 0.000 0.432 197 G N -1.221 107.629 108.800 0.084 0.000 2.422 197 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 197 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 197 G C 1.618 176.558 174.900 0.067 0.000 1.146 197 G CA 0.816 45.947 45.100 0.051 0.000 0.769 197 G HN 0.512 nan 8.290 nan 0.000 0.547 198 F N 0.369 120.294 119.950 -0.042 0.000 2.126 198 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 198 F C 2.413 178.086 175.800 -0.213 0.000 1.096 198 F CA 1.438 59.356 58.000 -0.137 0.000 1.255 198 F CB -0.057 38.822 39.000 -0.201 0.000 0.997 198 F HN 0.193 nan 8.300 nan 0.000 0.479 199 Y N 0.325 120.701 120.300 0.127 0.000 2.184 199 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 199 Y C 2.357 178.164 175.900 -0.154 0.000 1.129 199 Y CA 1.612 59.697 58.100 -0.024 0.000 1.144 199 Y CB -0.760 37.715 38.460 0.025 0.000 0.995 199 Y HN -0.006 nan 8.280 nan 0.000 0.513 200 L N -0.148 121.087 121.223 0.019 0.000 2.089 200 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 200 L C 1.528 178.257 176.870 -0.235 0.000 1.079 200 L CA 1.419 56.205 54.840 -0.090 0.000 0.758 200 L CB -0.527 41.481 42.059 -0.084 0.000 0.891 200 L HN 0.214 nan 8.230 nan 0.000 0.433 201 D N -0.132 120.097 120.400 -0.284 0.000 2.378 201 D HA -0.081 4.559 4.640 -0.000 0.000 0.222 201 D C 2.131 178.187 176.300 -0.407 0.000 0.980 201 D CA 0.698 54.456 54.000 -0.404 0.000 0.907 201 D CB -0.038 40.609 40.800 -0.255 0.000 0.899 201 D HN 0.331 nan 8.370 nan 0.000 0.527 202 L N 0.005 121.029 121.223 -0.331 0.000 2.465 202 L HA -0.027 4.313 4.340 -0.000 0.000 0.224 202 L C 2.359 179.190 176.870 -0.064 0.000 1.145 202 L CA 0.304 55.026 54.840 -0.198 0.000 0.834 202 L CB -0.255 41.717 42.059 -0.145 0.000 0.944 202 L HN -0.022 nan 8.230 nan 0.000 0.451 203 A N -0.260 122.435 122.820 -0.209 0.000 1.940 203 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 203 A C 1.972 179.466 177.584 -0.150 0.000 1.176 203 A CA 1.537 53.445 52.037 -0.214 0.000 0.631 203 A CB -0.650 18.170 19.000 -0.300 0.000 0.814 203 A HN 0.430 nan 8.150 nan 0.000 0.446 204 H N -0.491 118.526 119.070 -0.088 0.000 2.545 204 H HA 0.141 4.697 4.556 -0.000 0.000 0.282 204 H C 0.541 175.817 175.328 -0.087 0.000 1.020 204 H CA 0.185 56.183 56.048 -0.083 0.000 1.243 204 H CB -0.642 29.075 29.762 -0.075 0.000 1.377 204 H HN 0.372 nan 8.280 nan 0.000 0.581 205 L N 3.203 124.410 121.223 -0.026 0.000 2.426 205 L HA 0.121 4.461 4.340 -0.000 0.000 0.271 205 L C -1.472 175.390 176.870 -0.013 0.000 1.169 205 L CA -1.699 53.107 54.840 -0.057 0.000 0.836 205 L CB 0.344 42.236 42.059 -0.278 0.000 1.112 205 L HN 0.034 nan 8.230 nan 0.000 0.465 206 P HA 0.247 nan 4.420 nan 0.000 0.275 206 P C -2.596 174.805 177.300 0.169 0.000 1.266 206 P CA -1.444 61.717 63.100 0.102 0.000 0.793 206 P CB -0.393 31.381 31.700 0.123 0.000 1.074 207 P HA 0.240 nan 4.420 nan 0.000 0.270 207 P C 0.319 177.727 177.300 0.181 0.000 1.216 207 P CA 1.064 64.243 63.100 0.132 0.000 0.788 207 P CB -0.195 31.541 31.700 0.061 0.000 0.883 208 G N -0.367 108.514 108.800 0.135 0.000 2.361 208 G HA2 0.221 4.181 3.960 -0.000 0.000 0.331 208 G HA3 0.221 4.181 3.960 -0.000 0.000 0.331 208 G C -2.287 172.558 174.900 -0.092 0.000 1.324 208 G CA -0.880 44.192 45.100 -0.048 0.000 0.984 208 G HN 0.612 nan 8.290 nan 0.000 0.586 209 L N 0.857 121.907 121.223 -0.289 0.000 2.276 209 L HA 0.823 5.163 4.340 -0.000 0.000 0.286 209 L C -1.096 175.598 176.870 -0.294 0.000 1.024 209 L CA -1.126 53.625 54.840 -0.148 0.000 0.826 209 L CB 0.281 42.308 42.059 -0.053 0.000 1.211 209 L HN 0.530 nan 8.230 nan 0.000 0.422 210 Y N 4.203 124.575 120.300 0.121 0.000 2.487 210 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 210 Y C -0.986 174.969 175.900 0.092 0.000 1.076 210 Y CA -0.390 57.774 58.100 0.106 0.000 1.115 210 Y CB 1.655 40.156 38.460 0.069 0.000 1.235 210 Y HN 0.542 nan 8.280 nan 0.000 0.468 211 Y N 3.760 124.138 120.300 0.131 0.000 2.332 211 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 211 Y C -2.009 173.871 175.900 -0.034 0.000 0.978 211 Y CA -1.218 56.900 58.100 0.031 0.000 1.205 211 Y CB 0.952 39.474 38.460 0.103 0.000 1.131 211 Y HN 0.588 nan 8.280 nan 0.000 0.462 212 L N 8.457 129.362 121.223 -0.531 0.000 2.319 212 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 212 L C -1.590 175.008 176.870 -0.452 0.000 1.005 212 L CA -0.891 53.706 54.840 -0.405 0.000 0.828 212 L CB 1.403 43.352 42.059 -0.184 0.000 1.227 212 L HN 0.520 nan 8.230 nan 0.000 0.415 213 V N 6.700 126.350 119.914 -0.439 0.000 2.439 213 V HA 0.597 4.717 4.120 -0.000 0.000 0.282 213 V C -0.576 175.563 176.094 0.076 0.000 1.039 213 V CA -0.102 62.079 62.300 -0.199 0.000 0.913 213 V CB 0.874 32.606 31.823 -0.152 0.000 0.983 213 V HN 0.988 nan 8.190 nan 0.000 0.460 214 H N 4.305 123.374 119.070 -0.002 0.000 2.907 214 H HA 0.569 5.125 4.556 -0.000 0.000 0.361 214 H C -1.382 173.954 175.328 0.013 0.000 1.194 214 H CA -0.841 55.280 56.048 0.121 0.000 1.152 214 H CB 1.869 31.660 29.762 0.047 0.000 1.867 214 H HN 0.745 nan 8.280 nan 0.000 0.561 215 H N -0.194 118.935 119.070 0.098 0.000 2.562 215 H HA 0.264 4.820 4.556 -0.000 0.000 0.249 215 H C -0.283 175.127 175.328 0.137 0.000 1.195 215 H CA -0.394 55.724 56.048 0.117 0.000 0.938 215 H CB 0.121 30.053 29.762 0.283 0.000 1.891 215 H HN 0.505 nan 8.280 nan 0.000 0.595 216 S N 1.392 117.176 115.700 0.140 0.000 2.558 216 S HA 0.376 4.846 4.470 -0.000 0.000 0.293 216 S C 0.574 175.305 174.600 0.219 0.000 1.292 216 S CA 0.281 58.590 58.200 0.182 0.000 1.063 216 S CB 0.416 63.695 63.200 0.132 0.000 0.831 216 S HN 0.573 nan 8.310 nan 0.000 0.499 217 A N 3.291 126.171 122.820 0.099 0.000 2.449 217 A HA 0.650 4.970 4.320 -0.000 0.000 0.302 217 A C -0.467 176.964 177.584 -0.255 0.000 1.048 217 A CA -0.860 51.155 52.037 -0.037 0.000 0.708 217 A CB 0.846 19.851 19.000 0.009 0.000 1.274 217 A HN 0.741 nan 8.150 nan 0.000 0.410 218 L N 2.699 123.672 121.223 -0.417 0.000 2.426 218 L HA 0.286 4.626 4.340 -0.000 0.000 0.271 218 L C -1.856 174.843 176.870 -0.285 0.000 1.169 218 L CA -1.507 52.998 54.840 -0.557 0.000 0.836 218 L CB 0.593 42.347 42.059 -0.507 0.000 1.112 218 L HN 0.473 nan 8.230 nan 0.000 0.465 219 P HA 0.133 nan 4.420 nan 0.000 0.271 219 P C -0.605 176.602 177.300 -0.155 0.000 1.233 219 P CA 0.045 63.081 63.100 -0.106 0.000 0.764 219 P CB 1.014 32.753 31.700 0.065 0.000 0.825 220 T N 4.327 118.760 114.554 -0.203 0.000 3.047 220 T HA 0.259 4.609 4.350 -0.000 0.000 0.340 220 T C -2.102 172.477 174.700 -0.202 0.000 1.421 220 T CA -0.904 61.092 62.100 -0.174 0.000 1.090 220 T CB 1.615 70.386 68.868 -0.162 0.000 1.292 220 T HN -0.031 nan 8.240 nan 0.000 0.480 221 P HA -0.168 nan 4.420 nan 0.000 0.216 221 P C 1.412 178.626 177.300 -0.143 0.000 1.157 221 P CA 1.090 64.099 63.100 -0.153 0.000 0.880 221 P CB 0.301 31.940 31.700 -0.101 0.000 0.791 222 E N -0.498 119.634 120.200 -0.113 0.000 2.038 222 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 222 E C 2.208 178.734 176.600 -0.122 0.000 1.000 222 E CA 1.724 58.067 56.400 -0.094 0.000 0.803 222 E CB -1.065 28.590 29.700 -0.076 0.000 0.750 222 E HN 0.160 nan 8.360 nan 0.000 0.448 223 G N 0.964 109.674 108.800 -0.151 0.000 2.450 223 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 223 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 223 G C 1.648 176.458 174.900 -0.150 0.000 1.130 223 G CA 0.504 45.518 45.100 -0.143 0.000 0.760 223 G HN 0.204 nan 8.290 nan 0.000 0.557 224 R N 0.368 120.693 120.500 -0.292 0.000 2.307 224 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 224 R C 2.602 178.807 176.300 -0.158 0.000 1.000 224 R CA 0.555 56.352 56.100 -0.505 0.000 1.023 224 R CB -0.062 29.706 30.300 -0.886 0.000 0.908 224 R HN 0.355 nan 8.270 nan 0.000 0.473 225 A N 0.747 123.516 122.820 -0.084 0.000 2.119 225 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 225 A C 0.545 178.143 177.584 0.023 0.000 1.152 225 A CA 0.417 52.448 52.037 -0.011 0.000 0.708 225 A CB 0.045 19.032 19.000 -0.022 0.000 0.805 225 A HN 0.030 nan 8.150 nan 0.000 0.460 226 L N 0.867 122.082 121.223 -0.013 0.000 2.319 226 L HA 0.248 4.588 4.340 -0.000 0.000 0.280 226 L C -1.175 175.773 176.870 0.129 0.000 1.099 226 L CA -1.706 53.065 54.840 -0.116 0.000 0.828 226 L CB 0.708 42.552 42.059 -0.360 0.000 1.150 226 L HN 0.064 nan 8.230 nan 0.000 0.442 227 P HA -0.154 nan 4.420 nan 0.000 0.221 227 P C 0.235 177.567 177.300 0.054 0.000 1.145 227 P CA 0.998 64.204 63.100 0.177 0.000 0.795 227 P CB 0.161 31.993 31.700 0.220 0.000 0.775 228 D N -1.242 119.208 120.400 0.085 0.000 2.427 228 D HA -0.072 4.568 4.640 -0.000 0.000 0.224 228 D C 1.763 178.024 176.300 -0.065 0.000 1.157 228 D CA -0.647 53.342 54.000 -0.018 0.000 0.828 228 D CB -1.391 39.492 40.800 0.139 0.000 0.974 228 D HN 0.376 nan 8.370 nan 0.000 0.498 229 W N 0.488 121.773 121.300 -0.025 0.000 2.350 229 W HA -0.017 4.643 4.660 -0.000 0.000 0.289 229 W C -1.552 174.966 176.519 -0.001 0.000 1.215 229 W CA 0.584 57.914 57.345 -0.025 0.000 1.236 229 W CB -2.071 27.368 29.460 -0.035 0.000 1.130 229 W HN 0.060 nan 8.180 nan 0.000 0.541 230 P HA -0.226 nan 4.420 nan 0.000 0.216 230 P C 2.193 179.389 177.300 -0.173 0.000 1.153 230 P CA 3.807 66.526 63.100 -0.635 0.000 0.858 230 P CB -0.405 30.769 31.700 -0.876 0.000 0.789 231 T N -2.266 112.170 114.554 -0.198 0.000 2.942 231 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 231 T C 1.866 176.563 174.700 -0.004 0.000 1.062 231 T CA 0.791 62.800 62.100 -0.152 0.000 1.139 231 T CB -0.422 68.236 68.868 -0.350 0.000 0.883 231 T HN -0.012 nan 8.240 nan 0.000 0.468 232 R N 0.783 121.325 120.500 0.070 0.000 2.075 232 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 232 R C 2.685 179.113 176.300 0.213 0.000 1.126 232 R CA 1.768 57.976 56.100 0.180 0.000 0.963 232 R CB -0.192 30.226 30.300 0.197 0.000 0.858 232 R HN 0.605 nan 8.270 nan 0.000 0.435 233 E N 0.474 120.835 120.200 0.268 0.000 2.204 233 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 233 E C 1.932 178.777 176.600 0.407 0.000 0.989 233 E CA 0.903 57.515 56.400 0.353 0.000 0.824 233 E CB -0.019 29.983 29.700 0.504 0.000 0.756 233 E HN 0.353 nan 8.360 nan 0.000 0.477 234 A N 1.846 124.830 122.820 0.272 0.000 1.873 234 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 234 A C 1.750 179.428 177.584 0.157 0.000 1.186 234 A CA 1.508 53.671 52.037 0.211 0.000 0.616 234 A CB -0.314 18.746 19.000 0.101 0.000 0.823 234 A HN 0.058 nan 8.150 nan 0.000 0.442 235 D N -1.331 119.153 120.400 0.140 0.000 2.106 235 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 235 D C 1.695 177.962 176.300 -0.054 0.000 0.997 235 D CA 1.911 55.957 54.000 0.075 0.000 0.834 235 D CB -0.580 40.336 40.800 0.193 0.000 0.956 235 D HN 0.633 nan 8.370 nan 0.000 0.448 236 Y N 0.220 120.470 120.300 -0.082 0.000 2.097 236 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 236 Y C 2.309 178.050 175.900 -0.266 0.000 1.152 236 Y CA 1.735 59.701 58.100 -0.222 0.000 1.136 236 Y CB -0.611 37.674 38.460 -0.292 0.000 0.975 236 Y HN -0.101 nan 8.280 nan 0.000 0.498 237 F N 0.049 119.860 119.950 -0.230 0.000 2.171 237 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 237 F C 2.605 178.258 175.800 -0.245 0.000 1.090 237 F CA 1.049 58.882 58.000 -0.277 0.000 1.293 237 F CB -0.893 38.077 39.000 -0.051 0.000 1.013 237 F HN 0.199 nan 8.300 nan 0.000 0.486 238 A N 0.486 123.268 122.820 -0.063 0.000 1.865 238 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 238 A C 2.164 179.529 177.584 -0.365 0.000 1.191 238 A CA 1.528 53.447 52.037 -0.197 0.000 0.623 238 A CB -1.165 17.671 19.000 -0.274 0.000 0.826 238 A HN 0.392 nan 8.150 nan 0.000 0.444 239 L N 0.369 121.275 121.223 -0.529 0.000 2.265 239 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 239 L C 2.093 178.740 176.870 -0.372 0.000 1.117 239 L CA 1.290 55.818 54.840 -0.520 0.000 0.782 239 L CB -0.291 41.418 42.059 -0.583 0.000 0.914 239 L HN 0.397 nan 8.230 nan 0.000 0.441 240 S N -2.997 112.466 115.700 -0.394 0.000 2.575 240 S HA -0.027 4.443 4.470 -0.000 0.000 0.215 240 S C 0.501 174.994 174.600 -0.179 0.000 0.966 240 S CA -0.279 57.725 58.200 -0.327 0.000 0.911 240 S CB -0.501 62.406 63.200 -0.488 0.000 0.780 240 S HN 0.418 nan 8.310 nan 0.000 0.514 241 H N 2.796 121.748 119.070 -0.198 0.000 2.722 241 H HA 0.208 4.764 4.556 -0.000 0.000 0.328 241 H C -1.876 173.389 175.328 -0.104 0.000 1.067 241 H CA -1.668 54.309 56.048 -0.119 0.000 1.447 241 H CB 0.938 30.644 29.762 -0.093 0.000 1.469 241 H HN -0.123 nan 8.280 nan 0.000 0.544 242 P HA -0.195 nan 4.420 nan 0.000 0.217 242 P C 0.926 178.275 177.300 0.081 0.000 1.148 242 P CA 1.254 64.323 63.100 -0.053 0.000 0.828 242 P CB 0.379 32.005 31.700 -0.124 0.000 0.783 243 E N -1.000 119.378 120.200 0.297 0.000 2.072 243 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 243 E C 1.959 178.598 176.600 0.064 0.000 0.982 243 E CA 0.646 57.142 56.400 0.159 0.000 0.803 243 E CB -0.977 28.800 29.700 0.128 0.000 0.755 243 E HN -0.051 nan 8.360 nan 0.000 0.453 244 V N 0.641 120.589 119.914 0.058 0.000 2.515 244 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 244 V C 2.144 178.224 176.094 -0.024 0.000 1.058 244 V CA 1.472 63.766 62.300 -0.011 0.000 1.064 244 V CB -0.313 31.456 31.823 -0.090 0.000 0.675 244 V HN 0.195 nan 8.190 nan 0.000 0.461 245 R N -0.452 120.033 120.500 -0.026 0.000 2.148 245 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 245 R C 2.450 178.743 176.300 -0.011 0.000 1.088 245 R CA 0.920 56.995 56.100 -0.042 0.000 0.985 245 R CB -0.218 30.044 30.300 -0.065 0.000 0.880 245 R HN 0.435 nan 8.270 nan 0.000 0.451 246 R N 0.561 121.064 120.500 0.005 0.000 2.073 246 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 246 R C 2.042 178.361 176.300 0.030 0.000 1.120 246 R CA 0.977 57.084 56.100 0.011 0.000 0.967 246 R CB -0.031 30.275 30.300 0.009 0.000 0.862 246 R HN -0.016 nan 8.270 nan 0.000 0.436 247 V N 1.409 121.347 119.914 0.039 0.000 2.392 247 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 247 V C 2.184 178.405 176.094 0.211 0.000 1.059 247 V CA 1.281 63.631 62.300 0.084 0.000 1.051 247 V CB -0.411 31.450 31.823 0.064 0.000 0.658 247 V HN 0.267 nan 8.190 nan 0.000 0.455 248 L N 0.414 121.718 121.223 0.136 0.000 2.141 248 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 248 L C 2.541 179.525 176.870 0.189 0.000 1.094 248 L CA 2.022 56.942 54.840 0.134 0.000 0.763 248 L CB -1.438 40.608 42.059 -0.022 0.000 0.908 248 L HN 0.315 nan 8.230 nan 0.000 0.437 249 A N -1.006 121.876 122.820 0.102 0.000 2.121 249 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 249 A C 2.043 179.673 177.584 0.076 0.000 1.154 249 A CA 1.076 53.151 52.037 0.063 0.000 0.679 249 A CB -0.430 18.581 19.000 0.020 0.000 0.795 249 A HN 0.494 nan 8.150 nan 0.000 0.458 250 E N -1.513 118.741 120.200 0.089 0.000 2.502 250 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 250 E C -0.789 175.746 176.600 -0.107 0.000 1.062 250 E CA -0.231 56.149 56.400 -0.033 0.000 0.867 250 E CB 0.057 29.676 29.700 -0.136 0.000 0.888 250 E HN 0.628 nan 8.360 nan 0.000 0.510 251 F N -0.243 119.706 119.950 -0.002 0.000 2.432 251 F HA 0.258 4.785 4.527 -0.000 0.000 0.329 251 F C 0.475 176.306 175.800 0.052 0.000 1.076 251 F CA -1.208 56.812 58.000 0.034 0.000 1.018 251 F CB 0.802 39.815 39.000 0.020 0.000 1.201 251 F HN -0.085 nan 8.300 nan 0.000 0.489 252 H N 3.105 122.292 119.070 0.196 0.000 2.722 252 H HA 0.309 4.865 4.556 -0.000 0.000 0.328 252 H C -2.607 172.798 175.328 0.128 0.000 1.067 252 H CA -1.745 54.377 56.048 0.124 0.000 1.447 252 H CB 0.939 30.753 29.762 0.085 0.000 1.469 252 H HN 0.160 nan 8.280 nan 0.000 0.544 253 P HA 0.157 nan 4.420 nan 0.000 0.292 253 P C -1.174 176.074 177.300 -0.087 0.000 1.287 253 P CA -0.502 62.511 63.100 -0.144 0.000 0.800 253 P CB 1.122 32.724 31.700 -0.164 0.000 0.945 254 L N 3.676 124.906 121.223 0.012 0.000 2.349 254 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 254 L C 0.092 176.928 176.870 -0.056 0.000 0.996 254 L CA -0.513 54.350 54.840 0.038 0.000 0.825 254 L CB 2.018 44.117 42.059 0.066 0.000 1.243 254 L HN 0.425 nan 8.230 nan 0.000 0.412 255 T N -0.295 114.262 114.554 0.005 0.000 2.910 255 T HA 0.114 4.464 4.350 -0.000 0.000 0.293 255 T C 1.026 175.770 174.700 0.073 0.000 1.015 255 T CA -0.312 61.805 62.100 0.027 0.000 1.094 255 T CB 0.706 69.645 68.868 0.117 0.000 0.968 255 T HN 0.684 nan 8.240 nan 0.000 0.521 256 W N 1.193 122.569 121.300 0.126 0.000 2.350 256 W HA -0.090 4.570 4.660 -0.000 0.000 0.289 256 W C 2.923 179.550 176.519 0.180 0.000 1.215 256 W CA 0.585 58.011 57.345 0.135 0.000 1.236 256 W CB -0.120 29.396 29.460 0.094 0.000 1.130 256 W HN 0.763 nan 8.180 nan 0.000 0.541 257 R N 0.869 121.619 120.500 0.416 0.000 2.083 257 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 257 R C 2.244 178.698 176.300 0.256 0.000 1.137 257 R CA 2.014 58.299 56.100 0.307 0.000 0.951 257 R CB -0.671 29.774 30.300 0.242 0.000 0.851 257 R HN 0.116 nan 8.270 nan 0.000 0.434 258 A N 0.391 123.343 122.820 0.222 0.000 1.877 258 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 258 A C 2.318 180.029 177.584 0.212 0.000 1.186 258 A CA 1.751 53.900 52.037 0.186 0.000 0.620 258 A CB -0.745 18.348 19.000 0.155 0.000 0.822 258 A HN 0.242 nan 8.150 nan 0.000 0.443 259 V N 0.266 120.335 119.914 0.259 0.000 2.380 259 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 259 V C 2.682 178.968 176.094 0.320 0.000 1.063 259 V CA 2.413 64.890 62.300 0.295 0.000 1.055 259 V CB -0.865 31.216 31.823 0.430 0.000 0.657 259 V HN 0.656 nan 8.190 nan 0.000 0.455 260 R N -0.083 120.636 120.500 0.365 0.000 2.073 260 R HA -0.167 4.173 4.340 -0.000 0.000 0.229 260 R C 2.318 178.841 176.300 0.372 0.000 1.120 260 R CA 1.753 58.102 56.100 0.415 0.000 0.967 260 R CB -0.165 30.339 30.300 0.339 0.000 0.862 260 R HN 0.610 nan 8.270 nan 0.000 0.436 261 E N 0.004 120.360 120.200 0.260 0.000 2.058 261 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 261 E C 1.623 178.329 176.600 0.176 0.000 0.997 261 E CA 1.514 58.035 56.400 0.203 0.000 0.801 261 E CB -0.109 29.684 29.700 0.155 0.000 0.746 261 E HN 0.442 nan 8.360 nan 0.000 0.450 262 A N 0.130 123.044 122.820 0.156 0.000 2.235 262 A HA 0.022 4.342 4.320 -0.000 0.000 0.208 262 A C 1.603 179.223 177.584 0.060 0.000 1.172 262 A CA 0.534 52.632 52.037 0.101 0.000 0.786 262 A CB -0.006 19.047 19.000 0.088 0.000 0.804 262 A HN 0.152 nan 8.150 nan 0.000 0.479 263 L N -2.349 118.921 121.223 0.077 0.000 2.858 263 L HA 0.400 4.740 4.340 -0.000 0.000 0.251 263 L C -0.436 176.154 176.870 -0.467 0.000 1.149 263 L CA 0.025 54.767 54.840 -0.164 0.000 0.955 263 L CB 0.280 42.231 42.059 -0.181 0.000 1.289 263 L HN 0.316 nan 8.230 nan 0.000 0.542 264 F N 0.000 119.991 119.950 0.069 0.000 2.286 264 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 264 F CA 0.000 58.033 58.000 0.055 0.000 1.383 264 F CB 0.000 39.044 39.000 0.073 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574