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 3m4a_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSRTELLAXX XXRRXXXXXX XXXXXXXXXX XXXXXXXXAR IARLAVPPAY DATA SEQUENCE QDVYVSPDAE NELQAFGRDA AXRLQYRYHP DFVXXXALKK WQRLTRFAGA DATA SEQUENCE LPTLKVATTA DLRASGLPPR KVMALMTRLL HVARFRVGSD IYARQHKTYG DATA SEQUENCE LSTLRQRHVV VDGNTVTFRF KGKHGVSQHK ATSDRTLAAN MQKLLDLPGP DATA SEQUENCE WLFQTVDAXG GERRRIHSTE LNAYLREVIG PFTAKDFRTW GGTLLAAEYL DATA SEQUENCE AQQGTESSER QAKKVLVDCV KFVADDLGNT PAVTRGSYIC PVIFDRYLDG DATA SEQUENCE KVLDDYEPRT ERQEAELEGL TRSEGALKRM LESERTL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.278 177.300 -0.036 0.000 1.155 2 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 2 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 3 S N -0.470 115.202 115.700 -0.047 0.000 2.645 3 S HA 0.366 4.911 4.470 0.125 0.000 0.266 3 S C 1.165 175.699 174.600 -0.110 0.000 1.258 3 S CA -0.183 57.973 58.200 -0.074 0.000 0.990 3 S CB 1.549 64.705 63.200 -0.073 0.000 0.967 3 S HN 0.631 nan 8.310 nan 0.000 0.556 4 R N 0.033 120.442 120.500 -0.153 0.000 2.062 4 R HA -0.095 4.321 4.340 0.125 0.000 0.231 4 R C 2.337 178.487 176.300 -0.251 0.000 1.136 4 R CA 2.128 58.112 56.100 -0.193 0.000 0.948 4 R CB -1.334 28.828 30.300 -0.230 0.000 0.845 4 R HN 0.955 nan 8.270 nan 0.000 0.430 5 T N -1.418 112.937 114.554 -0.332 0.000 2.833 5 T HA -0.101 4.324 4.350 0.125 0.000 0.269 5 T C 1.583 176.130 174.700 -0.255 0.000 1.054 5 T CA 1.400 63.201 62.100 -0.497 0.000 1.135 5 T CB -0.255 68.290 68.868 -0.538 0.000 0.869 5 T HN 0.404 nan 8.240 nan 0.000 0.466 6 E N 1.086 121.190 120.200 -0.160 0.000 2.085 6 E HA -0.049 4.376 4.350 0.125 0.000 0.194 6 E C 2.197 178.755 176.600 -0.069 0.000 0.994 6 E CA 1.242 57.588 56.400 -0.090 0.000 0.801 6 E CB -0.380 29.285 29.700 -0.058 0.000 0.743 6 E HN 0.487 nan 8.360 nan 0.000 0.453 7 L N 0.556 121.731 121.223 -0.080 0.000 2.005 7 L HA -0.187 4.228 4.340 0.125 0.000 0.207 7 L C 2.433 179.284 176.870 -0.033 0.000 1.072 7 L CA 0.917 55.725 54.840 -0.053 0.000 0.744 7 L CB -0.380 41.640 42.059 -0.066 0.000 0.895 7 L HN 0.171 nan 8.230 nan 0.000 0.433 8 L N -0.412 120.778 121.223 -0.055 0.000 2.261 8 L HA -0.107 4.308 4.340 0.125 0.000 0.216 8 L C 1.502 178.434 176.870 0.104 0.000 1.114 8 L CA 0.177 55.037 54.840 0.033 0.000 0.777 8 L CB -0.803 41.279 42.059 0.038 0.000 0.910 8 L HN 0.241 nan 8.230 nan 0.000 0.440 41 R N 0.820 121.306 120.500 -0.023 0.000 2.073 41 R HA -0.010 4.405 4.340 0.125 0.000 0.234 41 R C 1.784 178.065 176.300 -0.032 0.000 1.134 41 R CA 2.101 58.185 56.100 -0.028 0.000 0.952 41 R CB -0.431 29.857 30.300 -0.021 0.000 0.850 41 R HN 0.565 nan 8.270 nan 0.000 0.433 42 I N 1.033 121.586 120.570 -0.029 0.000 2.264 42 I HA -0.269 3.977 4.170 0.125 0.000 0.248 42 I C 2.561 178.653 176.117 -0.042 0.000 1.111 42 I CA 1.322 62.602 61.300 -0.034 0.000 1.382 42 I CB -0.421 37.557 38.000 -0.036 0.000 1.060 42 I HN 0.356 nan 8.210 nan 0.000 0.418 43 A N 0.799 123.595 122.820 -0.040 0.000 1.930 43 A HA -0.160 4.235 4.320 0.125 0.000 0.217 43 A C 2.378 179.935 177.584 -0.045 0.000 1.175 43 A CA 1.231 53.242 52.037 -0.043 0.000 0.627 43 A CB -0.475 18.503 19.000 -0.037 0.000 0.815 43 A HN 0.321 nan 8.150 nan 0.000 0.443 44 R N -0.541 119.934 120.500 -0.041 0.000 2.189 44 R HA 0.053 4.468 4.340 0.125 0.000 0.223 44 R C 1.756 178.028 176.300 -0.045 0.000 1.092 44 R CA 0.849 56.924 56.100 -0.042 0.000 0.989 44 R CB -0.420 29.855 30.300 -0.041 0.000 0.876 44 R HN 0.511 nan 8.270 nan 0.000 0.457 45 L N 0.412 121.607 121.223 -0.047 0.000 2.141 45 L HA -0.012 4.403 4.340 0.125 0.000 0.209 45 L C 1.100 177.935 176.870 -0.059 0.000 1.094 45 L CA 0.663 55.474 54.840 -0.047 0.000 0.763 45 L CB -0.401 41.633 42.059 -0.041 0.000 0.908 45 L HN 0.181 nan 8.230 nan 0.000 0.437 46 A N -0.132 122.647 122.820 -0.069 0.000 2.610 46 A HA -0.149 4.247 4.320 0.125 0.000 0.299 46 A C 0.286 177.793 177.584 -0.129 0.000 1.487 46 A CA 0.142 52.126 52.037 -0.089 0.000 0.743 46 A CB -2.326 16.628 19.000 -0.076 0.000 1.070 46 A HN 0.071 nan 8.150 nan 0.000 0.439 47 V N 1.572 121.405 119.914 -0.135 0.000 2.446 47 V HA 0.223 4.419 4.120 0.125 0.000 0.276 47 V C -1.387 174.509 176.094 -0.331 0.000 1.030 47 V CA -0.507 61.673 62.300 -0.200 0.000 1.033 47 V CB 0.301 32.057 31.823 -0.112 0.000 0.993 47 V HN 0.584 nan 8.190 nan 0.000 0.477 48 P HA 0.034 nan 4.420 nan 0.000 0.261 48 P C -1.745 175.293 177.300 -0.437 0.000 1.173 48 P CA -0.786 61.951 63.100 -0.604 0.000 0.760 48 P CB 0.105 31.206 31.700 -0.999 0.000 0.783 49 P HA -0.126 nan 4.420 nan 0.000 0.223 49 P C 0.877 178.141 177.300 -0.060 0.000 1.151 49 P CA 1.109 64.137 63.100 -0.120 0.000 0.787 49 P CB -0.055 31.591 31.700 -0.090 0.000 0.788 50 A N -1.584 121.208 122.820 -0.047 0.000 2.119 50 A HA -0.058 4.337 4.320 0.125 0.000 0.216 50 A C 0.701 178.381 177.584 0.161 0.000 1.152 50 A CA 0.141 52.204 52.037 0.043 0.000 0.708 50 A CB -1.197 17.831 19.000 0.047 0.000 0.805 50 A HN 0.024 nan 8.150 nan 0.000 0.460 51 Y N 1.337 121.610 120.300 -0.045 0.000 2.702 51 Y HA 0.191 4.816 4.550 0.126 0.000 0.336 51 Y C 0.887 176.758 175.900 -0.048 0.000 1.235 51 Y CA -0.546 57.524 58.100 -0.050 0.000 1.492 51 Y CB 0.083 38.505 38.460 -0.063 0.000 1.308 51 Y HN 0.429 nan 8.280 nan 0.000 0.589 52 Q N 0.972 120.820 119.800 0.081 0.000 2.266 52 Q HA 0.231 4.646 4.340 0.125 0.000 0.261 52 Q C -0.485 175.527 176.000 0.020 0.000 0.985 52 Q CA -1.098 54.723 55.803 0.030 0.000 0.873 52 Q CB 1.381 30.126 28.738 0.012 0.000 1.306 52 Q HN 0.571 nan 8.270 nan 0.000 0.447 53 D N 0.819 121.224 120.400 0.008 0.000 2.802 53 D HA -0.153 4.563 4.640 0.125 0.000 0.229 53 D C -1.293 175.023 176.300 0.027 0.000 1.203 53 D CA 0.368 54.379 54.000 0.019 0.000 0.712 53 D CB -0.560 40.306 40.800 0.109 0.000 0.973 53 D HN 0.241 nan 8.370 nan 0.000 0.407 54 V N 2.246 122.115 119.914 -0.075 0.000 2.530 54 V HA 0.264 4.459 4.120 0.125 0.000 0.282 54 V C 0.409 176.327 176.094 -0.293 0.000 1.048 54 V CA -0.064 62.171 62.300 -0.108 0.000 0.997 54 V CB 0.770 32.555 31.823 -0.064 0.000 0.987 54 V HN 0.154 nan 8.190 nan 0.000 0.477 55 Y N 2.884 122.850 120.300 -0.558 0.000 2.468 55 Y HA 0.715 5.341 4.550 0.126 0.000 0.342 55 Y C 0.041 175.661 175.900 -0.466 0.000 1.021 55 Y CA -0.767 56.960 58.100 -0.621 0.000 1.079 55 Y CB 2.182 39.965 38.460 -1.127 0.000 1.226 55 Y HN 0.347 nan 8.280 nan 0.000 0.460 56 V N 1.242 121.086 119.914 -0.117 0.000 2.876 56 V HA 0.361 4.556 4.120 0.125 0.000 0.312 56 V C -0.308 175.799 176.094 0.020 0.000 1.085 56 V CA -1.258 61.014 62.300 -0.047 0.000 0.945 56 V CB 2.100 33.889 31.823 -0.057 0.000 1.017 56 V HN 0.767 nan 8.190 nan 0.000 0.428 57 S N 4.537 120.269 115.700 0.054 0.000 2.533 57 S HA 0.241 4.786 4.470 0.125 0.000 0.282 57 S C -1.450 173.177 174.600 0.045 0.000 1.304 57 S CA -0.734 57.509 58.200 0.071 0.000 1.063 57 S CB 0.746 63.997 63.200 0.085 0.000 0.881 57 S HN 0.702 nan 8.310 nan 0.000 0.493 58 P HA 0.306 nan 4.420 nan 0.000 0.249 58 P C -0.797 176.524 177.300 0.035 0.000 1.593 58 P CA 0.132 63.251 63.100 0.031 0.000 0.896 58 P CB -0.346 31.372 31.700 0.031 0.000 1.581 59 D N -1.079 119.348 120.400 0.045 0.000 2.886 59 D HA 0.406 5.121 4.640 0.125 0.000 0.216 59 D C 0.455 176.798 176.300 0.072 0.000 1.256 59 D CA -0.622 53.410 54.000 0.054 0.000 0.844 59 D CB 1.390 42.223 40.800 0.056 0.000 1.669 59 D HN -0.175 nan 8.370 nan 0.000 0.513 60 A N 2.482 125.349 122.820 0.079 0.000 2.119 60 A HA 0.026 4.421 4.320 0.125 0.000 0.216 60 A C 1.408 179.120 177.584 0.213 0.000 1.152 60 A CA 1.077 53.176 52.037 0.103 0.000 0.708 60 A CB -0.067 18.980 19.000 0.078 0.000 0.805 60 A HN 0.509 nan 8.150 nan 0.000 0.460 61 E N 0.489 120.797 120.200 0.180 0.000 2.216 61 E HA 0.044 4.469 4.350 0.125 0.000 0.192 61 E C 0.176 176.853 176.600 0.129 0.000 0.973 61 E CA -0.145 56.361 56.400 0.177 0.000 0.851 61 E CB -0.099 29.656 29.700 0.092 0.000 0.804 61 E HN 0.412 nan 8.360 nan 0.000 0.477 62 N N 2.904 121.661 118.700 0.095 0.000 2.294 62 N HA -0.110 4.705 4.740 0.125 0.000 0.263 62 N C 1.095 176.586 175.510 -0.031 0.000 1.281 62 N CA 0.319 53.376 53.050 0.012 0.000 0.846 62 N CB 0.630 39.144 38.487 0.045 0.000 1.061 62 N HN 0.316 nan 8.380 nan 0.000 0.478 63 E N 1.922 121.929 120.200 -0.322 0.000 2.204 63 E HA -0.196 4.229 4.350 0.125 0.000 0.195 63 E C 0.399 176.910 176.600 -0.148 0.000 0.990 63 E CA 0.796 56.846 56.400 -0.583 0.000 0.821 63 E CB 0.017 28.870 29.700 -1.412 0.000 0.750 63 E HN 0.341 nan 8.360 nan 0.000 0.477 64 L N 2.415 123.621 121.223 -0.028 0.000 2.264 64 L HA 0.158 4.573 4.340 0.125 0.000 0.287 64 L C 0.885 177.859 176.870 0.173 0.000 1.039 64 L CA -0.232 54.708 54.840 0.168 0.000 0.829 64 L CB 1.494 43.642 42.059 0.148 0.000 1.211 64 L HN -0.163 nan 8.230 nan 0.000 0.427 65 Q N 3.621 123.524 119.800 0.172 0.000 2.250 65 Q HA 0.413 4.829 4.340 0.125 0.000 0.200 65 Q C 0.001 176.062 176.000 0.102 0.000 0.941 65 Q CA 0.863 56.737 55.803 0.119 0.000 0.872 65 Q CB 0.624 29.411 28.738 0.082 0.000 0.965 65 Q HN 0.739 nan 8.270 nan 0.000 0.480 66 A N 0.374 123.269 122.820 0.125 0.000 2.604 66 A HA 0.623 5.018 4.320 0.125 0.000 0.295 66 A C -1.589 176.122 177.584 0.212 0.000 1.067 66 A CA -0.738 51.355 52.037 0.094 0.000 0.683 66 A CB 0.938 19.948 19.000 0.016 0.000 1.281 66 A HN 0.177 nan 8.150 nan 0.000 0.407 67 F N -0.622 119.379 119.950 0.085 0.000 2.608 67 F HA 0.930 5.533 4.527 0.127 0.000 0.309 67 F C 0.063 175.850 175.800 -0.022 0.000 1.103 67 F CA -0.127 57.859 58.000 -0.023 0.000 0.954 67 F CB 1.300 40.330 39.000 0.049 0.000 1.267 67 F HN 1.276 nan 8.300 nan 0.000 0.444 68 G N 1.914 110.706 108.800 -0.014 0.000 2.731 68 G HA2 0.694 4.729 3.960 0.125 0.000 0.309 68 G HA3 0.694 4.729 3.960 0.125 0.000 0.309 68 G C -2.023 172.744 174.900 -0.221 0.000 1.273 68 G CA -1.393 43.678 45.100 -0.049 0.000 0.798 68 G HN 0.754 nan 8.290 nan 0.000 0.509 69 R N 0.398 120.766 120.500 -0.220 0.000 2.628 69 R HA 0.435 4.850 4.340 0.125 0.000 0.288 69 R C -1.011 175.108 176.300 -0.302 0.000 0.980 69 R CA -0.764 55.181 56.100 -0.258 0.000 0.891 69 R CB 2.045 32.278 30.300 -0.110 0.000 1.188 69 R HN 0.775 nan 8.270 nan 0.000 0.450 70 D N 1.690 121.883 120.400 -0.346 0.000 2.433 70 D HA 0.160 4.875 4.640 0.125 0.000 0.255 70 D C 0.997 177.247 176.300 -0.083 0.000 1.226 70 D CA -0.427 53.449 54.000 -0.206 0.000 1.015 70 D CB 0.451 41.138 40.800 -0.189 0.000 1.091 70 D HN 0.407 nan 8.370 nan 0.000 0.527 71 A N 0.076 122.879 122.820 -0.028 0.000 1.917 71 A HA 0.121 4.516 4.320 0.125 0.000 0.219 71 A C 1.569 179.139 177.584 -0.022 0.000 1.182 71 A CA 1.897 53.926 52.037 -0.014 0.000 0.633 71 A CB -1.296 17.706 19.000 0.002 0.000 0.819 71 A HN 0.812 nan 8.150 nan 0.000 0.448 75 L N 2.873 123.986 121.223 -0.183 0.000 2.380 75 L HA 0.232 4.647 4.340 0.125 0.000 0.273 75 L C 0.240 176.779 176.870 -0.552 0.000 1.138 75 L CA 0.043 54.663 54.840 -0.367 0.000 0.832 75 L CB 0.524 42.389 42.059 -0.324 0.000 1.124 75 L HN 0.233 nan 8.230 nan 0.000 0.454 76 Q N 3.116 122.468 119.800 -0.748 0.000 2.394 76 Q HA 0.522 4.938 4.340 0.125 0.000 0.273 76 Q C -1.510 174.070 176.000 -0.701 0.000 1.089 76 Q CA -0.638 54.798 55.803 -0.611 0.000 0.812 76 Q CB 2.720 31.093 28.738 -0.608 0.000 1.353 76 Q HN 0.355 nan 8.270 nan 0.000 0.438 77 Y N -0.110 120.132 120.300 -0.097 0.000 2.545 77 Y HA 0.589 5.215 4.550 0.126 0.000 0.348 77 Y C 0.085 175.751 175.900 -0.389 0.000 1.002 77 Y CA -1.059 56.903 58.100 -0.231 0.000 1.039 77 Y CB 1.745 39.951 38.460 -0.423 0.000 1.271 77 Y HN 0.208 nan 8.280 nan 0.000 0.467 78 R N 1.423 121.804 120.500 -0.197 0.000 2.621 78 R HA 0.479 4.894 4.340 0.125 0.000 0.292 78 R C -1.738 174.436 176.300 -0.210 0.000 0.969 78 R CA -1.168 54.792 56.100 -0.233 0.000 0.887 78 R CB 1.626 31.891 30.300 -0.059 0.000 1.180 78 R HN 0.656 nan 8.270 nan 0.000 0.450 79 Y N 0.133 120.480 120.300 0.078 0.000 2.567 79 Y HA 0.298 4.924 4.550 0.126 0.000 0.333 79 Y C 0.925 176.872 175.900 0.078 0.000 1.106 79 Y CA -0.928 57.204 58.100 0.053 0.000 1.157 79 Y CB 0.671 39.141 38.460 0.017 0.000 1.277 79 Y HN 0.396 nan 8.280 nan 0.000 0.490 80 H N 4.818 124.008 119.070 0.201 0.000 2.803 80 H HA 0.079 4.710 4.556 0.126 0.000 0.330 80 H C -1.746 173.694 175.328 0.187 0.000 1.057 80 H CA -1.745 54.407 56.048 0.173 0.000 1.458 80 H CB 1.557 31.441 29.762 0.203 0.000 1.470 80 H HN 0.373 nan 8.280 nan 0.000 0.560 81 P HA -0.117 nan 4.420 nan 0.000 0.220 81 P C 0.733 178.141 177.300 0.180 0.000 1.148 81 P CA 0.814 64.007 63.100 0.155 0.000 0.803 81 P CB 0.507 32.226 31.700 0.032 0.000 0.782 82 D N -1.025 119.578 120.400 0.337 0.000 2.309 82 D HA -0.076 4.639 4.640 0.125 0.000 0.212 82 D C 1.171 177.259 176.300 -0.354 0.000 0.968 82 D CA 0.883 54.853 54.000 -0.051 0.000 0.882 82 D CB -0.548 40.133 40.800 -0.198 0.000 0.918 82 D HN 0.267 nan 8.370 nan 0.000 0.503 83 F N -0.315 119.584 119.950 -0.084 0.000 2.695 83 F HA 0.101 4.702 4.527 0.124 0.000 0.303 83 F C 1.070 176.733 175.800 -0.229 0.000 1.091 83 F CA -0.363 57.496 58.000 -0.236 0.000 1.300 83 F CB 0.291 39.051 39.000 -0.401 0.000 1.071 83 F HN -0.242 nan 8.300 nan 0.000 0.578 89 L N 2.059 123.111 121.223 -0.286 0.000 2.333 89 L HA 0.577 4.993 4.340 0.125 0.000 0.263 89 L C 0.280 176.963 176.870 -0.312 0.000 1.014 89 L CA -1.075 53.552 54.840 -0.355 0.000 0.820 89 L CB 2.073 43.828 42.059 -0.506 0.000 1.352 89 L HN 0.657 nan 8.230 nan 0.000 0.421 90 K N 0.821 120.991 120.400 -0.384 0.000 2.258 90 K HA 0.076 4.471 4.320 0.125 0.000 0.264 90 K C 0.628 177.009 176.600 -0.365 0.000 1.007 90 K CA -0.244 55.840 56.287 -0.339 0.000 0.941 90 K CB 1.273 33.554 32.500 -0.364 0.000 0.966 90 K HN 0.490 nan 8.250 nan 0.000 0.480 91 K N 2.369 122.669 120.400 -0.168 0.000 2.074 91 K HA -0.160 4.235 4.320 0.125 0.000 0.209 91 K C 1.971 178.551 176.600 -0.033 0.000 1.048 91 K CA 1.840 58.075 56.287 -0.087 0.000 0.926 91 K CB -0.074 32.413 32.500 -0.022 0.000 0.713 91 K HN 0.761 nan 8.250 nan 0.000 0.444 92 W N 0.928 122.222 121.300 -0.010 0.000 2.374 92 W HA -0.195 4.539 4.660 0.124 0.000 0.288 92 W C 1.296 177.840 176.519 0.041 0.000 1.218 92 W CA 0.700 58.056 57.345 0.018 0.000 1.245 92 W CB -0.799 28.661 29.460 -0.000 0.000 1.126 92 W HN 0.191 nan 8.180 nan 0.000 0.545 93 Q N 0.729 120.043 119.800 -0.810 0.000 2.046 93 Q HA -0.159 4.256 4.340 0.125 0.000 0.200 93 Q C 2.547 178.421 176.000 -0.209 0.000 0.975 93 Q CA 1.829 57.219 55.803 -0.690 0.000 0.836 93 Q CB -0.475 27.697 28.738 -0.942 0.000 0.896 93 Q HN 0.262 nan 8.270 nan 0.000 0.428 94 R N 0.724 121.115 120.500 -0.182 0.000 2.081 94 R HA -0.115 4.300 4.340 0.125 0.000 0.235 94 R C 2.158 178.569 176.300 0.184 0.000 1.131 94 R CA 1.039 57.168 56.100 0.049 0.000 0.960 94 R CB -0.112 30.175 30.300 -0.021 0.000 0.856 94 R HN 0.241 nan 8.270 nan 0.000 0.436 95 L N 0.138 121.444 121.223 0.137 0.000 2.109 95 L HA -0.120 4.295 4.340 0.125 0.000 0.207 95 L C 2.560 179.568 176.870 0.230 0.000 1.086 95 L CA 1.686 56.675 54.840 0.248 0.000 0.760 95 L CB -0.694 41.592 42.059 0.379 0.000 0.910 95 L HN 0.443 nan 8.230 nan 0.000 0.437 96 T N -2.329 112.355 114.554 0.216 0.000 2.746 96 T HA -0.258 4.167 4.350 0.125 0.000 0.267 96 T C 1.988 176.727 174.700 0.066 0.000 1.039 96 T CA 1.126 63.330 62.100 0.174 0.000 1.142 96 T CB -0.273 68.725 68.868 0.217 0.000 0.866 96 T HN 0.080 nan 8.240 nan 0.000 0.444 97 R N 0.343 120.916 120.500 0.122 0.000 2.075 97 R HA 0.152 4.567 4.340 0.125 0.000 0.232 97 R C 1.996 178.232 176.300 -0.108 0.000 1.126 97 R CA 0.912 57.095 56.100 0.139 0.000 0.963 97 R CB -1.222 29.343 30.300 0.443 0.000 0.858 97 R HN 0.461 nan 8.270 nan 0.000 0.435 98 F N 0.657 120.283 119.950 -0.541 0.000 2.126 98 F HA -0.128 4.472 4.527 0.122 0.000 0.299 98 F C 1.936 177.177 175.800 -0.931 0.000 1.096 98 F CA 1.616 58.859 58.000 -1.261 0.000 1.255 98 F CB -0.689 37.632 39.000 -1.132 0.000 0.997 98 F HN 0.119 nan 8.300 nan 0.000 0.479 99 A N 0.078 122.416 122.820 -0.803 0.000 1.972 99 A HA -0.049 4.346 4.320 0.125 0.000 0.219 99 A C 2.463 179.726 177.584 -0.534 0.000 1.169 99 A CA 1.507 53.022 52.037 -0.870 0.000 0.635 99 A CB -1.780 16.892 19.000 -0.546 0.000 0.810 99 A HN 0.504 nan 8.150 nan 0.000 0.446 100 G N -0.954 107.623 108.800 -0.371 0.000 2.471 100 G HA2 0.103 4.139 3.960 0.125 0.000 0.219 100 G HA3 0.103 4.139 3.960 0.125 0.000 0.219 100 G C 1.426 176.144 174.900 -0.303 0.000 1.125 100 G CA 1.085 46.035 45.100 -0.249 0.000 0.775 100 G HN 0.782 nan 8.290 nan 0.000 0.548 101 A N -0.114 122.422 122.820 -0.474 0.000 2.195 101 A HA 0.431 4.826 4.320 0.125 0.000 0.210 101 A C 2.209 179.468 177.584 -0.542 0.000 1.165 101 A CA 0.087 51.851 52.037 -0.455 0.000 0.806 101 A CB -0.073 18.648 19.000 -0.465 0.000 0.847 101 A HN 0.316 nan 8.150 nan 0.000 0.482 102 L N -0.299 120.509 121.223 -0.691 0.000 2.109 102 L HA -0.066 4.350 4.340 0.125 0.000 0.207 102 L C -0.625 176.044 176.870 -0.335 0.000 1.086 102 L CA 1.081 55.547 54.840 -0.623 0.000 0.760 102 L CB -1.179 40.446 42.059 -0.723 0.000 0.910 102 L HN 0.211 nan 8.230 nan 0.000 0.437 103 P HA -0.132 nan 4.420 nan 0.000 0.215 103 P C 1.585 178.806 177.300 -0.132 0.000 1.153 103 P CA 1.408 64.422 63.100 -0.145 0.000 0.853 103 P CB -0.062 31.570 31.700 -0.113 0.000 0.788 104 T N 0.055 114.513 114.554 -0.161 0.000 2.746 104 T HA -0.142 4.283 4.350 0.125 0.000 0.267 104 T C 1.672 176.285 174.700 -0.145 0.000 1.039 104 T CA 0.981 62.996 62.100 -0.142 0.000 1.142 104 T CB -0.949 67.829 68.868 -0.151 0.000 0.866 104 T HN 0.000 nan 8.240 nan 0.000 0.444 105 L N 1.429 122.540 121.223 -0.187 0.000 2.013 105 L HA -0.110 4.306 4.340 0.125 0.000 0.212 105 L C 2.167 178.983 176.870 -0.090 0.000 1.073 105 L CA 1.869 56.615 54.840 -0.156 0.000 0.753 105 L CB -0.503 41.435 42.059 -0.200 0.000 0.890 105 L HN -0.031 nan 8.230 nan 0.000 0.432 106 K N -0.614 119.735 120.400 -0.085 0.000 2.057 106 K HA -0.081 4.315 4.320 0.125 0.000 0.207 106 K C 2.135 178.724 176.600 -0.018 0.000 1.049 106 K CA 1.571 57.842 56.287 -0.026 0.000 0.931 106 K CB -0.800 31.693 32.500 -0.012 0.000 0.714 106 K HN 0.337 nan 8.250 nan 0.000 0.440 107 V N 1.591 121.482 119.914 -0.038 0.000 2.295 107 V HA -0.252 3.944 4.120 0.125 0.000 0.246 107 V C 2.512 178.592 176.094 -0.025 0.000 1.049 107 V CA 2.035 64.317 62.300 -0.030 0.000 1.024 107 V CB -0.794 31.004 31.823 -0.043 0.000 0.648 107 V HN 0.303 nan 8.190 nan 0.000 0.447 108 A N 0.718 123.512 122.820 -0.044 0.000 1.877 108 A HA -0.227 4.168 4.320 0.125 0.000 0.216 108 A C 2.511 180.105 177.584 0.017 0.000 1.186 108 A CA 2.633 54.646 52.037 -0.039 0.000 0.620 108 A CB -1.032 17.910 19.000 -0.097 0.000 0.822 108 A HN 0.640 nan 8.150 nan 0.000 0.443 109 T N -3.519 111.056 114.554 0.036 0.000 2.857 109 T HA -0.109 4.316 4.350 0.125 0.000 0.266 109 T C 1.821 176.560 174.700 0.066 0.000 1.048 109 T CA 1.951 64.109 62.100 0.097 0.000 1.139 109 T CB -0.995 67.937 68.868 0.107 0.000 0.874 109 T HN 0.294 nan 8.240 nan 0.000 0.455 110 T N 2.265 116.843 114.554 0.040 0.000 2.684 110 T HA 0.015 4.440 4.350 0.125 0.000 0.267 110 T C 2.460 177.177 174.700 0.030 0.000 1.036 110 T CA 1.457 63.576 62.100 0.032 0.000 1.148 110 T CB -0.924 67.958 68.868 0.023 0.000 0.863 110 T HN 0.616 nan 8.240 nan 0.000 0.436 111 A N 2.101 124.937 122.820 0.026 0.000 1.892 111 A HA -0.209 4.186 4.320 0.125 0.000 0.218 111 A C 2.139 179.743 177.584 0.034 0.000 1.188 111 A CA 1.982 54.033 52.037 0.023 0.000 0.631 111 A CB -0.776 18.233 19.000 0.014 0.000 0.822 111 A HN 0.385 nan 8.150 nan 0.000 0.447 112 D N -0.129 120.304 120.400 0.054 0.000 2.178 112 D HA -0.096 4.620 4.640 0.125 0.000 0.201 112 D C 1.869 178.189 176.300 0.033 0.000 0.980 112 D CA 0.962 54.998 54.000 0.059 0.000 0.842 112 D CB -0.289 40.580 40.800 0.114 0.000 0.948 112 D HN 0.474 nan 8.370 nan 0.000 0.472 113 L N 0.349 121.591 121.223 0.032 0.000 2.275 113 L HA -0.046 4.370 4.340 0.125 0.000 0.215 113 L C 2.356 179.237 176.870 0.018 0.000 1.119 113 L CA 0.652 55.505 54.840 0.022 0.000 0.790 113 L CB -0.115 41.961 42.059 0.027 0.000 0.919 113 L HN -0.103 nan 8.230 nan 0.000 0.443 114 R N 0.355 120.866 120.500 0.019 0.000 2.280 114 R HA 0.089 4.504 4.340 0.125 0.000 0.207 114 R C 1.009 177.317 176.300 0.013 0.000 1.043 114 R CA 0.279 56.388 56.100 0.016 0.000 1.006 114 R CB -0.219 30.090 30.300 0.015 0.000 0.885 114 R HN 0.235 nan 8.270 nan 0.000 0.467 115 A N 1.223 124.051 122.820 0.013 0.000 2.466 115 A HA 0.167 4.562 4.320 0.125 0.000 0.238 115 A C 0.181 177.770 177.584 0.008 0.000 1.074 115 A CA -0.076 51.968 52.037 0.010 0.000 0.774 115 A CB 0.410 19.416 19.000 0.009 0.000 1.015 115 A HN 0.160 nan 8.150 nan 0.000 0.498 116 S N 0.292 115.996 115.700 0.007 0.000 2.601 116 S HA 0.610 5.156 4.470 0.125 0.000 0.271 116 S C 1.044 175.646 174.600 0.004 0.000 1.305 116 S CA 0.109 58.312 58.200 0.005 0.000 1.022 116 S CB 0.918 64.121 63.200 0.005 0.000 0.940 116 S HN 2.264 nan 8.310 nan 0.000 0.525 117 G N 0.931 109.733 108.800 0.003 0.000 2.552 117 G HA2 -0.225 3.810 3.960 0.125 0.000 0.265 117 G HA3 -0.225 3.810 3.960 0.125 0.000 0.265 117 G C -0.505 174.396 174.900 0.002 0.000 1.234 117 G CA -0.055 45.046 45.100 0.002 0.000 0.944 117 G HN 0.751 nan 8.290 nan 0.000 0.568 118 L N 2.186 123.410 121.223 0.001 0.000 2.678 118 L HA 0.327 4.742 4.340 0.125 0.000 0.250 118 L C -2.007 174.860 176.870 -0.005 0.000 1.455 118 L CA -1.506 53.334 54.840 0.000 0.000 0.823 118 L CB 1.561 43.622 42.059 0.004 0.000 1.107 118 L HN 0.390 nan 8.230 nan 0.000 0.514 119 P HA 0.221 nan 4.420 nan 0.000 0.274 119 P C -2.295 174.987 177.300 -0.030 0.000 1.256 119 P CA -1.372 61.720 63.100 -0.012 0.000 0.795 119 P CB 0.728 32.424 31.700 -0.006 0.000 1.038 120 P HA -0.089 nan 4.420 nan 0.000 0.215 120 P C 1.608 178.831 177.300 -0.128 0.000 1.157 120 P CA 1.885 64.949 63.100 -0.061 0.000 0.874 120 P CB -0.120 31.560 31.700 -0.034 0.000 0.790 121 R N -0.420 120.020 120.500 -0.100 0.000 2.115 121 R HA -0.093 4.322 4.340 0.125 0.000 0.230 121 R C 2.327 178.514 176.300 -0.189 0.000 1.111 121 R CA 1.151 57.154 56.100 -0.161 0.000 0.976 121 R CB -0.416 29.901 30.300 0.028 0.000 0.870 121 R HN 0.205 nan 8.270 nan 0.000 0.445 122 K N 0.812 121.154 120.400 -0.096 0.000 2.057 122 K HA -0.086 4.309 4.320 0.125 0.000 0.206 122 K C 1.865 178.406 176.600 -0.098 0.000 1.050 122 K CA 1.113 57.359 56.287 -0.069 0.000 0.935 122 K CB 0.126 32.611 32.500 -0.026 0.000 0.715 122 K HN -0.050 nan 8.250 nan 0.000 0.439 123 V N 1.514 121.368 119.914 -0.100 0.000 2.343 123 V HA -0.261 3.934 4.120 0.125 0.000 0.247 123 V C 2.367 178.336 176.094 -0.208 0.000 1.051 123 V CA 1.888 64.140 62.300 -0.080 0.000 1.036 123 V CB -0.401 31.409 31.823 -0.022 0.000 0.654 123 V HN 0.398 nan 8.190 nan 0.000 0.451 124 M N -0.167 119.219 119.600 -0.356 0.000 2.175 124 M HA -0.111 4.444 4.480 0.125 0.000 0.264 124 M C 2.376 178.345 176.300 -0.552 0.000 1.063 124 M CA 1.896 56.849 55.300 -0.578 0.000 1.119 124 M CB -0.541 31.496 32.600 -0.939 0.000 1.377 124 M HN 0.407 nan 8.290 nan 0.000 0.415 125 A N 0.634 123.197 122.820 -0.429 0.000 1.902 125 A HA -0.118 4.277 4.320 0.125 0.000 0.217 125 A C 2.089 179.628 177.584 -0.075 0.000 1.181 125 A CA 1.336 53.311 52.037 -0.104 0.000 0.623 125 A CB -0.861 18.143 19.000 0.006 0.000 0.818 125 A HN 0.442 nan 8.150 nan 0.000 0.443 126 L N -1.302 119.863 121.223 -0.097 0.000 2.046 126 L HA -0.210 4.205 4.340 0.125 0.000 0.208 126 L C 2.856 179.642 176.870 -0.140 0.000 1.077 126 L CA 1.623 56.431 54.840 -0.053 0.000 0.747 126 L CB -0.475 41.594 42.059 0.016 0.000 0.896 126 L HN 0.406 nan 8.230 nan 0.000 0.432 127 M N -1.136 118.284 119.600 -0.299 0.000 2.159 127 M HA -0.169 4.387 4.480 0.125 0.000 0.263 127 M C 2.242 178.345 176.300 -0.329 0.000 1.063 127 M CA 1.799 56.800 55.300 -0.498 0.000 1.110 127 M CB -0.572 31.620 32.600 -0.680 0.000 1.374 127 M HN 0.198 nan 8.290 nan 0.000 0.411 128 T N -0.257 114.178 114.554 -0.198 0.000 2.777 128 T HA -0.138 4.287 4.350 0.125 0.000 0.266 128 T C 1.777 176.352 174.700 -0.208 0.000 1.040 128 T CA 1.240 63.251 62.100 -0.148 0.000 1.141 128 T CB -0.285 68.631 68.868 0.081 0.000 0.868 128 T HN 0.375 nan 8.240 nan 0.000 0.444 129 R N 0.636 121.082 120.500 -0.090 0.000 2.081 129 R HA -0.011 4.404 4.340 0.125 0.000 0.235 129 R C 2.308 178.583 176.300 -0.042 0.000 1.131 129 R CA 1.179 57.268 56.100 -0.018 0.000 0.960 129 R CB -0.448 29.870 30.300 0.030 0.000 0.856 129 R HN 0.355 nan 8.270 nan 0.000 0.436 130 L N 0.577 121.751 121.223 -0.080 0.000 2.083 130 L HA -0.197 4.218 4.340 0.125 0.000 0.209 130 L C 2.397 179.283 176.870 0.028 0.000 1.083 130 L CA 1.100 55.925 54.840 -0.024 0.000 0.752 130 L CB -0.374 41.568 42.059 -0.195 0.000 0.899 130 L HN 0.274 nan 8.230 nan 0.000 0.433 131 L N -1.151 119.974 121.223 -0.164 0.000 2.042 131 L HA -0.292 4.123 4.340 0.125 0.000 0.210 131 L C 2.659 179.377 176.870 -0.253 0.000 1.076 131 L CA 1.543 56.261 54.840 -0.203 0.000 0.749 131 L CB -0.798 40.991 42.059 -0.449 0.000 0.893 131 L HN 0.402 nan 8.230 nan 0.000 0.432 132 H N -0.194 118.529 119.070 -0.579 0.000 2.299 132 H HA -0.131 4.506 4.556 0.136 0.000 0.302 132 H C 2.146 177.513 175.328 0.065 0.000 1.078 132 H CA 1.922 57.815 56.048 -0.258 0.000 1.323 132 H CB 0.359 29.998 29.762 -0.206 0.000 1.381 132 H HN 0.239 nan 8.280 nan 0.000 0.498 133 V N -1.964 117.918 119.914 -0.053 0.000 3.235 133 V HA 0.327 4.523 4.120 0.125 0.000 0.259 133 V C 1.630 177.737 176.094 0.021 0.000 1.133 133 V CA 1.048 63.293 62.300 -0.091 0.000 1.128 133 V CB 0.309 32.082 31.823 -0.083 0.000 0.757 133 V HN 0.469 nan 8.190 nan 0.000 0.469 134 A N -0.415 122.445 122.820 0.067 0.000 2.508 134 A HA 0.483 4.878 4.320 0.125 0.000 0.250 134 A C 1.149 178.692 177.584 -0.069 0.000 1.208 134 A CA 0.073 52.121 52.037 0.018 0.000 0.960 134 A CB 0.057 19.098 19.000 0.068 0.000 1.099 134 A HN 0.467 nan 8.150 nan 0.000 0.542 135 R N -1.696 118.838 120.500 0.057 0.000 3.532 135 R HA -0.166 4.249 4.340 0.125 0.000 0.284 135 R C -1.040 175.270 176.300 0.016 0.000 1.140 135 R CA 0.508 56.648 56.100 0.067 0.000 0.768 135 R CB -2.729 27.587 30.300 0.027 0.000 1.252 135 R HN 0.452 nan 8.270 nan 0.000 0.454 136 F N 1.039 120.975 119.950 -0.024 0.000 2.496 136 F HA 0.113 4.711 4.527 0.118 0.000 0.344 136 F C 1.752 177.553 175.800 0.001 0.000 1.155 136 F CA 0.148 58.131 58.000 -0.029 0.000 1.302 136 F CB 0.442 39.368 39.000 -0.123 0.000 1.159 136 F HN -0.075 nan 8.300 nan 0.000 0.595 137 R N 1.052 121.686 120.500 0.224 0.000 2.531 137 R HA 0.243 4.658 4.340 0.125 0.000 0.273 137 R C 0.723 177.082 176.300 0.099 0.000 1.070 137 R CA -0.578 55.601 56.100 0.131 0.000 1.112 137 R CB 0.783 31.125 30.300 0.070 0.000 1.049 137 R HN 0.508 nan 8.270 nan 0.000 0.508 138 V N 1.488 121.427 119.914 0.042 0.000 2.379 138 V HA -0.012 4.184 4.120 0.125 0.000 0.245 138 V C 1.206 177.288 176.094 -0.020 0.000 1.044 138 V CA 1.823 64.116 62.300 -0.011 0.000 1.036 138 V CB -0.990 30.833 31.823 -0.001 0.000 0.664 138 V HN 1.166 nan 8.190 nan 0.000 0.453 139 G N 0.565 109.352 108.800 -0.021 0.000 2.828 139 G HA2 -0.044 3.991 3.960 0.125 0.000 0.463 139 G HA3 -0.044 3.991 3.960 0.125 0.000 0.463 139 G C -0.202 174.699 174.900 0.002 0.000 1.394 139 G CA -0.074 45.013 45.100 -0.022 0.000 0.862 139 G HN 1.485 nan 8.290 nan 0.000 0.540 140 S N -1.290 114.441 115.700 0.052 0.000 2.550 140 S HA 0.644 5.190 4.470 0.125 0.000 0.270 140 S C 0.217 174.898 174.600 0.135 0.000 1.145 140 S CA 0.439 58.689 58.200 0.084 0.000 0.852 140 S CB 2.125 65.371 63.200 0.077 0.000 1.119 140 S HN 0.593 nan 8.310 nan 0.000 0.465 141 D N 1.405 121.871 120.400 0.109 0.000 2.097 141 D HA 0.008 4.723 4.640 0.125 0.000 0.195 141 D C 1.697 178.070 176.300 0.122 0.000 0.989 141 D CA 1.453 55.517 54.000 0.106 0.000 0.827 141 D CB -0.281 40.565 40.800 0.075 0.000 0.966 141 D HN 0.619 nan 8.370 nan 0.000 0.456 142 I N -0.279 120.358 120.570 0.113 0.000 2.226 142 I HA -0.284 3.962 4.170 0.125 0.000 0.245 142 I C 2.205 178.411 176.117 0.148 0.000 1.100 142 I CA 0.877 62.240 61.300 0.106 0.000 1.374 142 I CB -0.197 37.855 38.000 0.086 0.000 1.057 142 I HN 0.024 nan 8.210 nan 0.000 0.413 143 Y N 1.478 121.829 120.300 0.084 0.000 2.145 143 Y HA -0.289 4.336 4.550 0.125 0.000 0.286 143 Y C 2.554 178.539 175.900 0.142 0.000 1.145 143 Y CA 1.669 59.848 58.100 0.131 0.000 1.148 143 Y CB -0.236 38.243 38.460 0.031 0.000 0.981 143 Y HN 0.121 nan 8.280 nan 0.000 0.507 144 A N 0.359 123.336 122.820 0.262 0.000 1.902 144 A HA -0.226 4.169 4.320 0.125 0.000 0.217 144 A C 2.293 179.903 177.584 0.044 0.000 1.181 144 A CA 1.841 53.953 52.037 0.126 0.000 0.623 144 A CB -0.808 18.291 19.000 0.166 0.000 0.818 144 A HN 0.545 nan 8.150 nan 0.000 0.443 145 R N -1.090 119.459 120.500 0.081 0.000 2.096 145 R HA -0.199 4.216 4.340 0.125 0.000 0.235 145 R C 2.347 178.635 176.300 -0.020 0.000 1.127 145 R CA 1.890 58.025 56.100 0.059 0.000 0.968 145 R CB -0.170 30.174 30.300 0.073 0.000 0.861 145 R HN 0.536 nan 8.270 nan 0.000 0.440 146 Q N -0.767 118.985 119.800 -0.080 0.000 2.123 146 Q HA -0.081 4.334 4.340 0.125 0.000 0.196 146 Q C 1.234 177.026 176.000 -0.346 0.000 0.958 146 Q CA 1.617 57.287 55.803 -0.222 0.000 0.841 146 Q CB 0.151 28.708 28.738 -0.302 0.000 0.915 146 Q HN 0.537 nan 8.270 nan 0.000 0.455 147 H N 0.147 119.040 119.070 -0.295 0.000 2.592 147 H HA 0.167 4.798 4.556 0.126 0.000 0.265 147 H C -0.056 175.163 175.328 -0.182 0.000 0.955 147 H CA 0.677 56.547 56.048 -0.297 0.000 1.175 147 H CB 0.726 30.158 29.762 -0.550 0.000 1.433 147 H HN 0.081 nan 8.280 nan 0.000 0.537 148 K N 1.526 121.875 120.400 -0.085 0.000 3.071 148 K HA -0.135 4.261 4.320 0.125 0.000 0.265 148 K C 0.184 176.630 176.600 -0.257 0.000 1.060 148 K CA 0.983 57.185 56.287 -0.143 0.000 0.767 148 K CB -2.569 29.912 32.500 -0.032 0.000 1.241 148 K HN 0.607 nan 8.250 nan 0.000 0.486 149 T N -3.184 111.187 114.554 -0.304 0.000 2.916 149 T HA 0.771 5.197 4.350 0.125 0.000 0.292 149 T C -0.356 174.123 174.700 -0.367 0.000 1.064 149 T CA -0.841 61.108 62.100 -0.252 0.000 1.011 149 T CB 1.846 70.746 68.868 0.053 0.000 1.152 149 T HN 0.116 nan 8.240 nan 0.000 0.510 150 Y N -0.994 119.465 120.300 0.266 0.000 2.570 150 Y HA 0.767 5.393 4.550 0.127 0.000 0.345 150 Y C 0.738 176.733 175.900 0.157 0.000 1.014 150 Y CA -0.817 57.402 58.100 0.197 0.000 1.063 150 Y CB 2.566 41.079 38.460 0.088 0.000 1.272 150 Y HN 1.194 nan 8.280 nan 0.000 0.477 151 G N 0.100 109.023 108.800 0.204 0.000 2.949 151 G HA2 0.388 4.423 3.960 0.125 0.000 0.285 151 G HA3 0.388 4.423 3.960 0.125 0.000 0.285 151 G C -0.369 174.501 174.900 -0.050 0.000 1.395 151 G CA -0.836 44.322 45.100 0.097 0.000 0.901 151 G HN 0.627 nan 8.290 nan 0.000 0.519 152 L N 0.878 122.032 121.223 -0.114 0.000 2.012 152 L HA -0.080 4.335 4.340 0.125 0.000 0.210 152 L C 2.932 179.703 176.870 -0.166 0.000 1.073 152 L CA 3.246 57.856 54.840 -0.383 0.000 0.748 152 L CB -0.507 41.183 42.059 -0.616 0.000 0.891 152 L HN 0.604 nan 8.230 nan 0.000 0.431 153 S N -2.839 112.793 115.700 -0.112 0.000 2.522 153 S HA -0.071 4.475 4.470 0.125 0.000 0.227 153 S C 1.449 176.083 174.600 0.057 0.000 0.986 153 S CA 0.789 58.956 58.200 -0.056 0.000 0.929 153 S CB -0.968 62.182 63.200 -0.083 0.000 0.769 153 S HN 0.649 nan 8.310 nan 0.000 0.529 154 T N -0.474 114.169 114.554 0.148 0.000 3.129 154 T HA 0.452 4.877 4.350 0.125 0.000 0.267 154 T C 0.320 175.322 174.700 0.505 0.000 1.018 154 T CA -0.607 61.690 62.100 0.328 0.000 0.903 154 T CB -0.407 68.682 68.868 0.369 0.000 1.067 154 T HN 0.272 nan 8.240 nan 0.000 0.549 155 L N 1.957 123.355 121.223 0.292 0.000 2.461 155 L HA 0.389 4.804 4.340 0.125 0.000 0.272 155 L C 0.782 177.798 176.870 0.243 0.000 1.197 155 L CA -0.401 54.563 54.840 0.207 0.000 0.836 155 L CB 0.491 42.588 42.059 0.065 0.000 1.105 155 L HN 0.142 nan 8.230 nan 0.000 0.477 156 R N 1.306 121.857 120.500 0.085 0.000 2.643 156 R HA 0.201 4.616 4.340 0.125 0.000 0.272 156 R C 0.768 176.915 176.300 -0.255 0.000 0.995 156 R CA -0.690 55.254 56.100 -0.261 0.000 1.032 156 R CB 1.099 31.002 30.300 -0.661 0.000 1.126 156 R HN 0.565 nan 8.270 nan 0.000 0.505 157 Q N 1.228 120.871 119.800 -0.262 0.000 2.197 157 Q HA -0.239 4.176 4.340 0.125 0.000 0.207 157 Q C 1.766 177.635 176.000 -0.218 0.000 0.984 157 Q CA 1.803 57.476 55.803 -0.217 0.000 0.869 157 Q CB -0.078 28.545 28.738 -0.190 0.000 0.906 157 Q HN 0.460 nan 8.270 nan 0.000 0.426 158 R N -0.547 119.760 120.500 -0.323 0.000 2.328 158 R HA -0.108 4.307 4.340 0.125 0.000 0.207 158 R C 0.680 176.861 176.300 -0.199 0.000 1.056 158 R CA 1.359 57.287 56.100 -0.286 0.000 1.016 158 R CB -0.247 29.844 30.300 -0.349 0.000 0.872 158 R HN 0.434 nan 8.270 nan 0.000 0.471 159 H N -0.593 118.430 119.070 -0.079 0.000 2.539 159 H HA 0.264 4.894 4.556 0.123 0.000 0.269 159 H C -0.332 175.037 175.328 0.067 0.000 0.980 159 H CA -0.203 55.862 56.048 0.029 0.000 1.152 159 H CB 0.961 30.742 29.762 0.031 0.000 1.407 159 H HN -0.013 nan 8.280 nan 0.000 0.564 160 V N 0.530 120.464 119.914 0.033 0.000 3.007 160 V HA 0.535 4.730 4.120 0.125 0.000 0.311 160 V C -1.409 174.584 176.094 -0.169 0.000 1.120 160 V CA -0.805 61.396 62.300 -0.165 0.000 0.980 160 V CB 2.526 34.165 31.823 -0.307 0.000 1.033 160 V HN -0.091 nan 8.190 nan 0.000 0.429 161 V N 5.490 125.275 119.914 -0.215 0.000 2.971 161 V HA 0.729 4.924 4.120 0.125 0.000 0.309 161 V C -1.281 174.712 176.094 -0.168 0.000 1.130 161 V CA -0.288 61.924 62.300 -0.148 0.000 0.964 161 V CB 2.560 34.334 31.823 -0.083 0.000 1.029 161 V HN 0.760 nan 8.190 nan 0.000 0.427 162 V N 4.420 124.262 119.914 -0.120 0.000 2.448 162 V HA 0.561 4.756 4.120 0.125 0.000 0.295 162 V C -0.949 175.110 176.094 -0.058 0.000 1.025 162 V CA -0.432 61.811 62.300 -0.096 0.000 0.859 162 V CB 1.709 33.481 31.823 -0.085 0.000 0.988 162 V HN 0.943 nan 8.190 nan 0.000 0.431 163 D N 3.634 124.010 120.400 -0.041 0.000 2.440 163 D HA 0.580 5.295 4.640 0.125 0.000 0.252 163 D C 0.732 177.024 176.300 -0.013 0.000 1.180 163 D CA 0.977 54.964 54.000 -0.022 0.000 0.894 163 D CB 1.259 42.051 40.800 -0.014 0.000 1.111 163 D HN 0.814 nan 8.370 nan 0.000 0.544 164 G N 4.556 113.349 108.800 -0.012 0.000 2.634 164 G HA2 -0.400 3.635 3.960 0.125 0.000 0.318 164 G HA3 -0.400 3.635 3.960 0.125 0.000 0.318 164 G C 0.946 175.844 174.900 -0.003 0.000 1.207 164 G CA 0.359 45.456 45.100 -0.005 0.000 0.987 164 G HN 0.552 nan 8.290 nan 0.000 0.547 165 N N 1.494 120.198 118.700 0.005 0.000 2.336 165 N HA 0.147 4.962 4.740 0.125 0.000 0.189 165 N C 0.388 175.908 175.510 0.016 0.000 1.113 165 N CA 0.960 54.018 53.050 0.012 0.000 0.858 165 N CB 0.266 38.764 38.487 0.019 0.000 0.970 165 N HN 0.498 nan 8.380 nan 0.000 0.471 166 T N 1.150 115.710 114.554 0.010 0.000 2.729 166 T HA 0.320 4.745 4.350 0.125 0.000 0.296 166 T C 0.241 174.929 174.700 -0.020 0.000 0.928 166 T CA -0.280 61.828 62.100 0.013 0.000 1.045 166 T CB 1.771 70.652 68.868 0.022 0.000 0.902 166 T HN -0.270 nan 8.240 nan 0.000 0.500 167 V N 4.505 124.404 119.914 -0.025 0.000 2.398 167 V HA 0.446 4.641 4.120 0.125 0.000 0.286 167 V C 0.401 176.386 176.094 -0.181 0.000 1.026 167 V CA -0.614 61.603 62.300 -0.138 0.000 0.868 167 V CB 1.651 33.398 31.823 -0.127 0.000 0.982 167 V HN 0.916 nan 8.190 nan 0.000 0.443 168 T N 5.688 120.071 114.554 -0.285 0.000 2.807 168 T HA 0.674 5.099 4.350 0.125 0.000 0.279 168 T C -0.782 173.704 174.700 -0.357 0.000 0.993 168 T CA -0.132 61.838 62.100 -0.218 0.000 0.970 168 T CB 0.810 69.644 68.868 -0.057 0.000 0.950 168 T HN 0.293 nan 8.240 nan 0.000 0.441 169 F N 2.209 122.142 119.950 -0.028 0.000 2.469 169 F HA 0.623 5.208 4.527 0.097 0.000 0.332 169 F C 0.878 176.742 175.800 0.107 0.000 1.103 169 F CA -1.025 57.062 58.000 0.146 0.000 0.979 169 F CB 1.572 40.792 39.000 0.366 0.000 1.137 169 F HN 0.152 nan 8.300 nan 0.000 0.463 170 R N 4.250 124.985 120.500 0.392 0.000 2.500 170 R HA 0.580 4.996 4.340 0.125 0.000 0.299 170 R C -1.684 174.822 176.300 0.343 0.000 1.038 170 R CA -0.698 55.552 56.100 0.250 0.000 0.903 170 R CB 1.850 32.260 30.300 0.184 0.000 1.177 170 R HN 0.702 nan 8.270 nan 0.000 0.455 171 F N -1.023 118.954 119.950 0.045 0.000 2.693 171 F HA 0.471 5.065 4.527 0.112 0.000 0.309 171 F C -1.058 174.761 175.800 0.032 0.000 1.129 171 F CA -1.411 56.536 58.000 -0.090 0.000 0.948 171 F CB 1.462 40.142 39.000 -0.533 0.000 1.315 171 F HN 0.071 nan 8.300 nan 0.000 0.447 172 K N 1.894 122.449 120.400 0.259 0.000 2.310 172 K HA 0.552 4.947 4.320 0.125 0.000 0.290 172 K C 0.197 176.982 176.600 0.308 0.000 1.077 172 K CA -0.017 56.391 56.287 0.201 0.000 0.922 172 K CB 0.465 33.121 32.500 0.259 0.000 1.057 172 K HN 0.965 nan 8.250 nan 0.000 0.479 173 G N 3.034 111.884 108.800 0.083 0.000 2.531 173 G HA2 0.131 4.166 3.960 0.125 0.000 0.281 173 G HA3 0.131 4.166 3.960 0.125 0.000 0.281 173 G C -0.878 174.089 174.900 0.111 0.000 1.382 173 G CA -0.673 44.539 45.100 0.186 0.000 1.045 173 G HN 0.635 nan 8.290 nan 0.000 0.533 174 K N -0.142 120.292 120.400 0.057 0.000 2.524 174 K HA -0.009 4.386 4.320 0.125 0.000 0.279 174 K C 0.153 176.723 176.600 -0.050 0.000 0.993 174 K CA 0.171 56.406 56.287 -0.087 0.000 1.030 174 K CB -0.026 32.337 32.500 -0.230 0.000 0.891 174 K HN 0.710 nan 8.250 nan 0.000 0.488 175 H N 1.255 120.379 119.070 0.089 0.000 3.179 175 H HA -0.190 4.440 4.556 0.124 0.000 0.250 175 H C 0.854 176.215 175.328 0.056 0.000 1.142 175 H CA 1.136 57.225 56.048 0.069 0.000 1.165 175 H CB -1.715 28.073 29.762 0.043 0.000 1.253 175 H HN 1.076 nan 8.280 nan 0.000 0.325 176 G N -0.787 108.091 108.800 0.129 0.000 2.143 176 G HA2 -0.291 3.744 3.960 0.125 0.000 0.249 176 G HA3 -0.291 3.744 3.960 0.125 0.000 0.249 176 G C 0.370 175.308 174.900 0.062 0.000 0.981 176 G CA 0.427 45.585 45.100 0.097 0.000 0.665 176 G HN 0.640 nan 8.290 nan 0.000 0.528 177 V N 1.414 121.355 119.914 0.046 0.000 2.637 177 V HA 0.504 4.699 4.120 0.125 0.000 0.296 177 V C 0.969 177.022 176.094 -0.069 0.000 1.046 177 V CA 0.550 62.844 62.300 -0.011 0.000 1.066 177 V CB 1.262 33.071 31.823 -0.023 0.000 0.968 177 V HN 0.469 nan 8.190 nan 0.000 0.483 178 S N 6.999 122.653 115.700 -0.078 0.000 2.465 178 S HA 0.263 4.808 4.470 0.125 0.000 0.280 178 S C -0.222 174.250 174.600 -0.214 0.000 1.232 178 S CA -0.327 57.803 58.200 -0.117 0.000 1.066 178 S CB 0.229 63.390 63.200 -0.064 0.000 0.929 178 S HN 0.760 nan 8.310 nan 0.000 0.494 179 Q N 2.618 122.168 119.800 -0.418 0.000 2.274 179 Q HA 0.329 4.744 4.340 0.125 0.000 0.260 179 Q C -0.483 175.278 176.000 -0.398 0.000 0.974 179 Q CA -0.458 55.008 55.803 -0.562 0.000 0.876 179 Q CB 1.821 29.871 28.738 -1.147 0.000 1.297 179 Q HN 0.736 nan 8.270 nan 0.000 0.446 180 H N 1.989 120.883 119.070 -0.293 0.000 2.667 180 H HA 0.477 5.074 4.556 0.068 0.000 0.353 180 H C -1.303 173.976 175.328 -0.083 0.000 1.072 180 H CA -0.317 55.659 56.048 -0.120 0.000 1.214 180 H CB 1.310 31.021 29.762 -0.085 0.000 1.600 180 H HN 0.527 nan 8.280 nan 0.000 0.527 181 K N 2.640 122.765 120.400 -0.459 0.000 2.508 181 K HA 0.766 5.161 4.320 0.125 0.000 0.260 181 K C -1.580 174.939 176.600 -0.136 0.000 0.949 181 K CA -1.027 55.130 56.287 -0.217 0.000 0.834 181 K CB 2.795 35.139 32.500 -0.261 0.000 1.365 181 K HN 0.625 nan 8.250 nan 0.000 0.437 182 A N 0.615 123.470 122.820 0.058 0.000 2.594 182 A HA 0.752 5.147 4.320 0.125 0.000 0.295 182 A C -1.048 176.642 177.584 0.176 0.000 1.071 182 A CA -0.674 51.441 52.037 0.131 0.000 0.685 182 A CB 1.749 20.823 19.000 0.125 0.000 1.285 182 A HN 0.690 nan 8.150 nan 0.000 0.405 183 T N -1.829 112.830 114.554 0.175 0.000 2.906 183 T HA 0.684 5.109 4.350 0.125 0.000 0.295 183 T C 0.408 175.167 174.700 0.098 0.000 1.075 183 T CA 0.148 62.338 62.100 0.150 0.000 1.005 183 T CB 1.595 70.583 68.868 0.201 0.000 1.136 183 T HN 1.559 nan 8.240 nan 0.000 0.498 184 S N -0.954 114.794 115.700 0.079 0.000 2.666 184 S HA 0.237 4.782 4.470 0.125 0.000 0.239 184 S C 0.008 174.638 174.600 0.050 0.000 1.031 184 S CA -0.283 57.952 58.200 0.058 0.000 1.015 184 S CB -0.337 62.894 63.200 0.052 0.000 0.981 184 S HN 0.836 nan 8.310 nan 0.000 0.547 185 D N 2.005 122.439 120.400 0.057 0.000 2.425 185 D HA 0.227 4.942 4.640 0.125 0.000 0.247 185 D C 1.275 177.601 176.300 0.044 0.000 1.147 185 D CA -0.094 53.936 54.000 0.050 0.000 0.879 185 D CB 0.816 41.650 40.800 0.056 0.000 1.179 185 D HN 0.099 nan 8.370 nan 0.000 0.456 186 R N 1.760 122.281 120.500 0.035 0.000 2.091 186 R HA -0.114 4.301 4.340 0.125 0.000 0.238 186 R C 1.847 178.165 176.300 0.029 0.000 1.136 186 R CA 1.679 57.796 56.100 0.028 0.000 0.959 186 R CB -0.305 30.009 30.300 0.024 0.000 0.856 186 R HN 0.504 nan 8.270 nan 0.000 0.437 187 T N 1.518 116.093 114.554 0.034 0.000 2.777 187 T HA -0.058 4.367 4.350 0.125 0.000 0.266 187 T C 1.892 176.618 174.700 0.042 0.000 1.040 187 T CA 0.945 63.066 62.100 0.034 0.000 1.141 187 T CB -0.120 68.769 68.868 0.035 0.000 0.868 187 T HN 0.111 nan 8.240 nan 0.000 0.444 188 L N 0.750 122.006 121.223 0.056 0.000 2.012 188 L HA -0.136 4.279 4.340 0.125 0.000 0.210 188 L C 3.050 179.955 176.870 0.059 0.000 1.073 188 L CA 1.382 56.268 54.840 0.077 0.000 0.748 188 L CB -0.684 41.441 42.059 0.110 0.000 0.891 188 L HN 0.248 nan 8.230 nan 0.000 0.431 189 A N -0.105 122.739 122.820 0.040 0.000 1.877 189 A HA -0.182 4.214 4.320 0.125 0.000 0.216 189 A C 2.518 180.105 177.584 0.005 0.000 1.186 189 A CA 1.800 53.846 52.037 0.014 0.000 0.620 189 A CB -0.759 18.247 19.000 0.009 0.000 0.822 189 A HN 0.416 nan 8.150 nan 0.000 0.443 190 A N 0.004 122.831 122.820 0.012 0.000 1.902 190 A HA -0.182 4.213 4.320 0.125 0.000 0.217 190 A C 1.966 179.553 177.584 0.005 0.000 1.181 190 A CA 1.656 53.696 52.037 0.006 0.000 0.623 190 A CB -0.566 18.440 19.000 0.010 0.000 0.818 190 A HN 0.593 nan 8.150 nan 0.000 0.443 191 N N -0.802 117.908 118.700 0.017 0.000 2.354 191 N HA -0.039 4.776 4.740 0.125 0.000 0.179 191 N C 1.585 177.103 175.510 0.014 0.000 1.021 191 N CA 1.007 54.069 53.050 0.019 0.000 0.887 191 N CB -0.195 38.312 38.487 0.034 0.000 0.974 191 N HN 0.327 nan 8.380 nan 0.000 0.437 192 M N 1.149 120.757 119.600 0.013 0.000 2.159 192 M HA -0.072 4.483 4.480 0.125 0.000 0.263 192 M C 1.947 178.216 176.300 -0.052 0.000 1.063 192 M CA 1.188 56.476 55.300 -0.020 0.000 1.110 192 M CB -0.951 31.631 32.600 -0.029 0.000 1.374 192 M HN 0.111 nan 8.290 nan 0.000 0.411 193 Q N 0.532 120.309 119.800 -0.039 0.000 2.096 193 Q HA -0.164 4.251 4.340 0.125 0.000 0.204 193 Q C 2.043 178.020 176.000 -0.039 0.000 0.982 193 Q CA 1.408 57.186 55.803 -0.043 0.000 0.850 193 Q CB -0.396 28.323 28.738 -0.031 0.000 0.901 193 Q HN 0.574 nan 8.270 nan 0.000 0.422 194 K N 0.454 120.838 120.400 -0.026 0.000 2.057 194 K HA -0.088 4.307 4.320 0.125 0.000 0.207 194 K C 2.313 178.894 176.600 -0.031 0.000 1.049 194 K CA 0.865 57.139 56.287 -0.022 0.000 0.931 194 K CB -0.187 32.307 32.500 -0.010 0.000 0.714 194 K HN 0.117 nan 8.250 nan 0.000 0.440 195 L N 0.845 122.044 121.223 -0.040 0.000 2.046 195 L HA -0.195 4.220 4.340 0.125 0.000 0.208 195 L C 2.254 179.074 176.870 -0.084 0.000 1.077 195 L CA 1.117 55.918 54.840 -0.065 0.000 0.747 195 L CB -0.391 41.605 42.059 -0.104 0.000 0.896 195 L HN 0.166 nan 8.230 nan 0.000 0.432 196 L N -0.578 120.591 121.223 -0.091 0.000 2.362 196 L HA -0.187 4.228 4.340 0.125 0.000 0.219 196 L C 1.773 178.602 176.870 -0.068 0.000 1.134 196 L CA 0.587 55.372 54.840 -0.092 0.000 0.807 196 L CB -0.469 41.532 42.059 -0.097 0.000 0.927 196 L HN 0.250 nan 8.230 nan 0.000 0.447 197 D N -0.106 120.263 120.400 -0.052 0.000 2.312 197 D HA 0.040 4.755 4.640 0.125 0.000 0.211 197 D C 0.918 177.197 176.300 -0.034 0.000 0.964 197 D CA 0.579 54.555 54.000 -0.039 0.000 0.877 197 D CB 0.076 40.858 40.800 -0.030 0.000 0.924 197 D HN 0.218 nan 8.370 nan 0.000 0.515 198 L N 1.409 122.611 121.223 -0.035 0.000 2.436 198 L HA 0.233 4.648 4.340 0.125 0.000 0.265 198 L C -1.989 174.865 176.870 -0.027 0.000 1.168 198 L CA -1.849 52.976 54.840 -0.024 0.000 0.815 198 L CB -0.011 42.038 42.059 -0.017 0.000 1.109 198 L HN -0.258 nan 8.230 nan 0.000 0.462 199 P HA 0.034 nan 4.420 nan 0.000 0.266 199 P C 0.043 177.331 177.300 -0.020 0.000 1.195 199 P CA -0.032 63.057 63.100 -0.019 0.000 0.768 199 P CB 0.555 32.252 31.700 -0.004 0.000 0.838 200 G N 3.328 112.097 108.800 -0.051 0.000 2.508 200 G HA2 0.290 4.325 3.960 0.125 0.000 0.278 200 G HA3 0.290 4.325 3.960 0.125 0.000 0.278 200 G C -1.395 173.451 174.900 -0.092 0.000 1.389 200 G CA -0.679 44.367 45.100 -0.090 0.000 1.050 200 G HN 0.370 nan 8.290 nan 0.000 0.522 201 P HA 0.105 nan 4.420 nan 0.000 0.251 201 P C -0.401 176.621 177.300 -0.465 0.000 1.223 201 P CA 0.042 62.890 63.100 -0.421 0.000 0.796 201 P CB 0.323 31.649 31.700 -0.623 0.000 1.068 202 W N -0.024 121.223 121.300 -0.088 0.000 2.313 202 W HA 0.285 5.018 4.660 0.122 0.000 0.328 202 W C 1.459 177.883 176.519 -0.158 0.000 1.197 202 W CA -0.946 56.339 57.345 -0.100 0.000 1.235 202 W CB 0.687 30.106 29.460 -0.068 0.000 1.158 202 W HN -0.210 nan 8.180 nan 0.000 0.578 203 L N 1.841 123.087 121.223 0.039 0.000 2.130 203 L HA 0.323 4.738 4.340 0.125 0.000 0.200 203 L C 0.335 176.973 176.870 -0.387 0.000 1.075 203 L CA 1.077 55.741 54.840 -0.293 0.000 0.768 203 L CB -0.591 41.140 42.059 -0.547 0.000 0.933 203 L HN 0.257 nan 8.230 nan 0.000 0.451 204 F N 1.452 121.413 119.950 0.018 0.000 2.377 204 F HA 0.435 5.032 4.527 0.117 0.000 0.360 204 F C 0.256 176.014 175.800 -0.070 0.000 1.147 204 F CA -0.285 57.684 58.000 -0.051 0.000 1.170 204 F CB 0.228 39.165 39.000 -0.105 0.000 1.339 204 F HN 0.139 nan 8.300 nan 0.000 0.552 205 Q N 1.083 120.927 119.800 0.073 0.000 2.433 205 Q HA 0.517 4.932 4.340 0.125 0.000 0.279 205 Q C -0.634 175.381 176.000 0.025 0.000 1.105 205 Q CA -1.082 54.737 55.803 0.028 0.000 0.815 205 Q CB 2.912 31.664 28.738 0.024 0.000 1.403 205 Q HN 0.452 nan 8.270 nan 0.000 0.435 206 T N 0.004 114.563 114.554 0.008 0.000 2.887 206 T HA 0.598 5.023 4.350 0.125 0.000 0.288 206 T C -1.638 173.065 174.700 0.005 0.000 1.021 206 T CA -0.594 61.508 62.100 0.004 0.000 1.000 206 T CB 1.569 70.433 68.868 -0.007 0.000 1.034 206 T HN 0.333 nan 8.240 nan 0.000 0.467 207 V N 3.694 123.611 119.914 0.004 0.000 2.604 207 V HA 0.579 4.774 4.120 0.125 0.000 0.305 207 V C -0.830 175.266 176.094 0.004 0.000 1.043 207 V CA -0.789 61.514 62.300 0.005 0.000 0.888 207 V CB 1.899 33.724 31.823 0.004 0.000 0.995 207 V HN 1.078 nan 8.190 nan 0.000 0.429 208 D N 5.177 125.580 120.400 0.005 0.000 2.225 208 D HA 0.660 5.375 4.640 0.125 0.000 0.248 208 D C 0.356 176.659 176.300 0.005 0.000 1.096 208 D CA 0.285 54.288 54.000 0.005 0.000 0.863 208 D CB 1.809 42.613 40.800 0.006 0.000 1.156 208 D HN 0.942 nan 8.370 nan 0.000 0.450 212 G N 0.336 109.140 108.800 0.006 0.000 2.134 212 G HA2 -0.196 3.839 3.960 0.125 0.000 0.209 212 G HA3 -0.196 3.839 3.960 0.125 0.000 0.209 212 G C -0.022 174.883 174.900 0.008 0.000 0.993 212 G CA 0.742 45.845 45.100 0.006 0.000 0.669 212 G HN 0.830 nan 8.290 nan 0.000 0.519 213 E N 0.190 120.396 120.200 0.009 0.000 2.384 213 E HA 0.450 4.875 4.350 0.125 0.000 0.266 213 E C 0.478 177.086 176.600 0.013 0.000 1.012 213 E CA -0.349 56.058 56.400 0.012 0.000 0.901 213 E CB 0.378 30.085 29.700 0.012 0.000 0.967 213 E HN 0.434 nan 8.360 nan 0.000 0.435 214 R N 3.032 123.542 120.500 0.017 0.000 2.621 214 R HA 0.448 4.863 4.340 0.125 0.000 0.292 214 R C -0.967 175.348 176.300 0.024 0.000 0.969 214 R CA -0.648 55.464 56.100 0.019 0.000 0.887 214 R CB 0.974 31.287 30.300 0.021 0.000 1.180 214 R HN 0.741 nan 8.270 nan 0.000 0.450 215 R N 1.967 122.478 120.500 0.019 0.000 2.752 215 R HA 0.480 4.895 4.340 0.125 0.000 0.271 215 R C -1.154 175.137 176.300 -0.015 0.000 1.026 215 R CA -1.163 54.948 56.100 0.018 0.000 0.901 215 R CB 1.274 31.593 30.300 0.032 0.000 1.243 215 R HN 0.432 nan 8.270 nan 0.000 0.463 216 R N 0.564 121.019 120.500 -0.075 0.000 2.531 216 R HA 0.342 4.757 4.340 0.125 0.000 0.273 216 R C -0.075 176.104 176.300 -0.202 0.000 1.070 216 R CA -0.689 55.276 56.100 -0.225 0.000 1.112 216 R CB 0.636 30.572 30.300 -0.606 0.000 1.049 216 R HN 0.378 nan 8.270 nan 0.000 0.508 217 I N 3.966 124.430 120.570 -0.177 0.000 2.312 217 I HA 0.136 4.381 4.170 0.125 0.000 0.291 217 I C 0.739 176.716 176.117 -0.234 0.000 1.031 217 I CA 0.006 61.227 61.300 -0.131 0.000 1.293 217 I CB 0.251 38.193 38.000 -0.097 0.000 1.403 217 I HN 0.429 nan 8.210 nan 0.000 0.484 218 H N 3.788 122.807 119.070 -0.085 0.000 2.499 218 H HA 0.176 4.808 4.556 0.127 0.000 0.352 218 H C 1.273 176.560 175.328 -0.069 0.000 1.237 218 H CA -0.146 55.847 56.048 -0.091 0.000 1.343 218 H CB 1.375 31.082 29.762 -0.091 0.000 1.578 218 H HN 0.603 nan 8.280 nan 0.000 0.577 219 S N 0.734 116.479 115.700 0.075 0.000 2.374 219 S HA -0.203 4.342 4.470 0.125 0.000 0.227 219 S C 1.758 176.381 174.600 0.039 0.000 1.037 219 S CA 2.021 60.239 58.200 0.029 0.000 1.024 219 S CB -0.786 62.430 63.200 0.028 0.000 0.861 219 S HN 0.641 nan 8.310 nan 0.000 0.456 220 T N 1.920 116.503 114.554 0.050 0.000 2.720 220 T HA -0.116 4.309 4.350 0.125 0.000 0.268 220 T C 1.788 176.517 174.700 0.047 0.000 1.037 220 T CA 1.648 63.771 62.100 0.038 0.000 1.144 220 T CB -0.467 68.412 68.868 0.018 0.000 0.864 220 T HN 0.673 nan 8.240 nan 0.000 0.444 221 E N 0.278 120.509 120.200 0.052 0.000 2.077 221 E HA -0.124 4.301 4.350 0.125 0.000 0.193 221 E C 2.164 178.799 176.600 0.059 0.000 0.989 221 E CA 0.781 57.212 56.400 0.052 0.000 0.800 221 E CB -0.153 29.574 29.700 0.045 0.000 0.746 221 E HN 0.259 nan 8.360 nan 0.000 0.452 222 L N 1.687 122.927 121.223 0.028 0.000 2.046 222 L HA -0.159 4.256 4.340 0.125 0.000 0.208 222 L C 1.702 178.633 176.870 0.103 0.000 1.077 222 L CA 1.702 56.560 54.840 0.030 0.000 0.747 222 L CB -0.616 41.413 42.059 -0.050 0.000 0.896 222 L HN 0.106 nan 8.230 nan 0.000 0.432 223 N N 0.125 118.869 118.700 0.073 0.000 2.223 223 N HA -0.127 4.689 4.740 0.125 0.000 0.185 223 N C 1.808 177.371 175.510 0.088 0.000 1.016 223 N CA 1.412 54.509 53.050 0.078 0.000 0.863 223 N CB -0.356 38.163 38.487 0.054 0.000 0.983 223 N HN 0.538 nan 8.380 nan 0.000 0.429 224 A N 0.151 123.030 122.820 0.097 0.000 1.930 224 A HA -0.171 4.224 4.320 0.125 0.000 0.217 224 A C 2.140 179.796 177.584 0.121 0.000 1.175 224 A CA 0.943 53.042 52.037 0.103 0.000 0.627 224 A CB -0.893 18.165 19.000 0.096 0.000 0.815 224 A HN 0.385 nan 8.150 nan 0.000 0.443 225 Y N 0.620 120.931 120.300 0.018 0.000 2.145 225 Y HA -0.178 4.446 4.550 0.124 0.000 0.286 225 Y C 1.973 177.878 175.900 0.009 0.000 1.145 225 Y CA 1.902 60.007 58.100 0.010 0.000 1.148 225 Y CB -0.298 38.160 38.460 -0.005 0.000 0.981 225 Y HN 0.219 nan 8.280 nan 0.000 0.507 226 L N -0.231 121.052 121.223 0.099 0.000 2.046 226 L HA -0.256 4.159 4.340 0.125 0.000 0.208 226 L C 2.646 179.474 176.870 -0.070 0.000 1.077 226 L CA 1.526 56.384 54.840 0.030 0.000 0.747 226 L CB -0.592 41.548 42.059 0.134 0.000 0.896 226 L HN 0.172 nan 8.230 nan 0.000 0.432 227 R N -0.076 120.397 120.500 -0.045 0.000 2.103 227 R HA -0.243 4.172 4.340 0.125 0.000 0.242 227 R C 2.224 178.374 176.300 -0.250 0.000 1.142 227 R CA 1.869 57.910 56.100 -0.099 0.000 0.960 227 R CB -0.376 29.929 30.300 0.009 0.000 0.858 227 R HN 0.468 nan 8.270 nan 0.000 0.439 228 E N 0.676 120.762 120.200 -0.189 0.000 2.051 228 E HA -0.162 4.263 4.350 0.125 0.000 0.192 228 E C 1.882 178.291 176.600 -0.317 0.000 0.991 228 E CA 1.871 58.138 56.400 -0.222 0.000 0.799 228 E CB 0.159 29.768 29.700 -0.151 0.000 0.748 228 E HN 0.294 nan 8.360 nan 0.000 0.449 229 V N -0.880 118.823 119.914 -0.352 0.000 3.174 229 V HA 0.057 4.253 4.120 0.125 0.000 0.254 229 V C 1.907 177.868 176.094 -0.221 0.000 1.120 229 V CA 1.049 63.157 62.300 -0.322 0.000 1.114 229 V CB -0.275 31.300 31.823 -0.414 0.000 0.756 229 V HN 0.476 nan 8.190 nan 0.000 0.467 230 I N -2.013 118.452 120.570 -0.175 0.000 4.557 230 I HA 0.627 4.872 4.170 0.125 0.000 0.333 230 I C 1.197 177.272 176.117 -0.071 0.000 1.332 230 I CA -0.035 61.212 61.300 -0.087 0.000 1.240 230 I CB -0.208 37.775 38.000 -0.029 0.000 1.312 230 I HN 0.093 nan 8.210 nan 0.000 0.457 231 G N 3.851 112.523 108.800 -0.213 0.000 2.391 231 G HA2 0.181 4.216 3.960 0.125 0.000 0.234 231 G HA3 0.181 4.216 3.960 0.125 0.000 0.234 231 G C -1.503 173.093 174.900 -0.506 0.000 1.284 231 G CA -0.387 44.497 45.100 -0.360 0.000 0.873 231 G HN 0.240 nan 8.290 nan 0.000 0.549 232 P HA 0.052 nan 4.420 nan 0.000 0.245 232 P C 0.136 177.019 177.300 -0.694 0.000 1.212 232 P CA -0.092 62.271 63.100 -1.228 0.000 0.774 232 P CB 0.168 31.034 31.700 -1.391 0.000 0.999 233 F N 1.583 121.347 119.950 -0.310 0.000 2.490 233 F HA 0.252 4.856 4.527 0.128 0.000 0.336 233 F C 1.869 177.534 175.800 -0.225 0.000 1.178 233 F CA 0.419 58.291 58.000 -0.214 0.000 1.301 233 F CB -0.063 38.892 39.000 -0.075 0.000 1.175 233 F HN -0.133 nan 8.300 nan 0.000 0.593 234 T N -1.788 112.742 114.554 -0.040 0.000 2.888 234 T HA 0.651 5.076 4.350 0.125 0.000 0.288 234 T C 0.796 175.446 174.700 -0.083 0.000 1.063 234 T CA -0.378 61.686 62.100 -0.060 0.000 1.010 234 T CB 1.386 70.222 68.868 -0.053 0.000 1.214 234 T HN 0.617 nan 8.240 nan 0.000 0.533 235 A N 0.445 123.294 122.820 0.048 0.000 1.986 235 A HA -0.104 4.291 4.320 0.125 0.000 0.220 235 A C 2.239 179.911 177.584 0.147 0.000 1.171 235 A CA 2.259 54.421 52.037 0.207 0.000 0.640 235 A CB -1.070 18.053 19.000 0.206 0.000 0.811 235 A HN 0.944 nan 8.150 nan 0.000 0.451 236 K N -0.361 120.060 120.400 0.035 0.000 2.147 236 K HA -0.182 4.214 4.320 0.125 0.000 0.205 236 K C 1.122 177.692 176.600 -0.050 0.000 1.049 236 K CA 1.507 57.816 56.287 0.037 0.000 0.936 236 K CB -0.206 32.292 32.500 -0.004 0.000 0.722 236 K HN 0.468 nan 8.250 nan 0.000 0.446 237 D N -0.023 120.214 120.400 -0.271 0.000 2.218 237 D HA -0.157 4.558 4.640 0.125 0.000 0.204 237 D C 1.553 177.498 176.300 -0.590 0.000 0.976 237 D CA 0.988 54.612 54.000 -0.626 0.000 0.853 237 D CB -0.081 40.029 40.800 -1.150 0.000 0.939 237 D HN 0.224 nan 8.370 nan 0.000 0.481 238 F N 1.168 121.038 119.950 -0.133 0.000 2.234 238 F HA -0.023 4.583 4.527 0.132 0.000 0.299 238 F C 2.526 178.448 175.800 0.205 0.000 1.087 238 F CA 0.735 58.833 58.000 0.163 0.000 1.340 238 F CB -0.216 38.919 39.000 0.225 0.000 1.031 238 F HN -0.168 nan 8.300 nan 0.000 0.500 239 R N -0.493 120.197 120.500 0.317 0.000 2.100 239 R HA -0.062 4.353 4.340 0.125 0.000 0.220 239 R C 2.348 178.838 176.300 0.316 0.000 1.091 239 R CA 1.686 57.952 56.100 0.277 0.000 0.986 239 R CB -0.682 29.777 30.300 0.264 0.000 0.888 239 R HN 0.369 nan 8.270 nan 0.000 0.444 240 T N -1.378 113.334 114.554 0.264 0.000 2.770 240 T HA -0.188 4.237 4.350 0.125 0.000 0.263 240 T C 1.684 176.487 174.700 0.172 0.000 1.039 240 T CA 0.634 62.845 62.100 0.185 0.000 1.142 240 T CB -0.528 68.335 68.868 -0.009 0.000 0.868 240 T HN 0.453 nan 8.240 nan 0.000 0.435 241 W N 2.510 123.804 121.300 -0.009 0.000 2.354 241 W HA -0.057 4.676 4.660 0.123 0.000 0.315 241 W C 2.352 178.965 176.519 0.157 0.000 1.206 241 W CA 1.433 58.834 57.345 0.093 0.000 1.290 241 W CB -0.833 28.754 29.460 0.212 0.000 1.152 241 W HN 0.414 nan 8.180 nan 0.000 0.489 242 G N 0.464 109.418 108.800 0.256 0.000 2.422 242 G HA2 -0.212 3.824 3.960 0.125 0.000 0.218 242 G HA3 -0.212 3.824 3.960 0.125 0.000 0.218 242 G C 1.700 176.599 174.900 -0.002 0.000 1.146 242 G CA 1.241 46.406 45.100 0.107 0.000 0.769 242 G HN 0.448 nan 8.290 nan 0.000 0.547 243 G N 0.292 109.116 108.800 0.041 0.000 2.440 243 G HA2 -0.172 3.863 3.960 0.125 0.000 0.218 243 G HA3 -0.172 3.863 3.960 0.125 0.000 0.218 243 G C 1.840 176.714 174.900 -0.044 0.000 1.154 243 G CA 1.754 46.860 45.100 0.010 0.000 0.767 243 G HN 0.380 nan 8.290 nan 0.000 0.552 244 T N 0.974 115.474 114.554 -0.089 0.000 2.746 244 T HA -0.105 4.320 4.350 0.125 0.000 0.267 244 T C 2.247 176.812 174.700 -0.225 0.000 1.039 244 T CA 1.169 63.173 62.100 -0.160 0.000 1.142 244 T CB -0.223 68.542 68.868 -0.171 0.000 0.866 244 T HN 0.139 nan 8.240 nan 0.000 0.444 245 L N 0.983 121.990 121.223 -0.360 0.000 2.017 245 L HA 0.033 4.448 4.340 0.125 0.000 0.208 245 L C 2.202 178.984 176.870 -0.147 0.000 1.073 245 L CA 1.524 56.154 54.840 -0.350 0.000 0.745 245 L CB -0.866 40.910 42.059 -0.472 0.000 0.894 245 L HN 0.150 nan 8.230 nan 0.000 0.432 246 L N -0.146 121.024 121.223 -0.088 0.000 2.042 246 L HA -0.134 4.281 4.340 0.125 0.000 0.210 246 L C 2.534 179.403 176.870 -0.002 0.000 1.076 246 L CA 2.085 56.915 54.840 -0.016 0.000 0.749 246 L CB -1.046 41.029 42.059 0.027 0.000 0.893 246 L HN 0.337 nan 8.230 nan 0.000 0.432 247 A N -0.657 122.159 122.820 -0.007 0.000 1.883 247 A HA -0.167 4.228 4.320 0.125 0.000 0.217 247 A C 2.446 180.073 177.584 0.073 0.000 1.186 247 A CA 2.010 54.075 52.037 0.048 0.000 0.624 247 A CB -1.212 17.840 19.000 0.086 0.000 0.822 247 A HN 0.558 nan 8.150 nan 0.000 0.444 248 A N -0.404 122.426 122.820 0.016 0.000 1.902 248 A HA -0.161 4.234 4.320 0.125 0.000 0.217 248 A C 1.928 179.523 177.584 0.019 0.000 1.181 248 A CA 1.659 53.708 52.037 0.020 0.000 0.623 248 A CB -0.529 18.450 19.000 -0.035 0.000 0.818 248 A HN 0.645 nan 8.150 nan 0.000 0.443 249 E N -1.645 118.556 120.200 0.002 0.000 2.051 249 E HA -0.217 4.208 4.350 0.125 0.000 0.192 249 E C 1.881 178.472 176.600 -0.014 0.000 0.991 249 E CA 1.476 57.874 56.400 -0.004 0.000 0.799 249 E CB -0.339 29.357 29.700 -0.008 0.000 0.748 249 E HN 0.765 nan 8.360 nan 0.000 0.449 250 Y N 1.461 121.666 120.300 -0.158 0.000 2.097 250 Y HA -0.257 4.364 4.550 0.118 0.000 0.282 250 Y C 2.024 177.804 175.900 -0.200 0.000 1.152 250 Y CA 1.613 59.570 58.100 -0.238 0.000 1.136 250 Y CB -0.190 38.082 38.460 -0.314 0.000 0.975 250 Y HN -0.045 nan 8.280 nan 0.000 0.498 251 L N -0.557 120.647 121.223 -0.032 0.000 2.083 251 L HA -0.230 4.185 4.340 0.125 0.000 0.209 251 L C 2.765 179.596 176.870 -0.066 0.000 1.083 251 L CA 1.104 55.827 54.840 -0.197 0.000 0.752 251 L CB -0.986 40.888 42.059 -0.308 0.000 0.899 251 L HN 0.338 nan 8.230 nan 0.000 0.433 252 A N -0.442 122.372 122.820 -0.011 0.000 1.933 252 A HA -0.244 4.151 4.320 0.125 0.000 0.218 252 A C 2.232 179.794 177.584 -0.035 0.000 1.175 252 A CA 1.601 53.651 52.037 0.021 0.000 0.628 252 A CB -0.385 18.632 19.000 0.029 0.000 0.814 252 A HN 0.481 nan 8.150 nan 0.000 0.444 253 Q N -1.143 118.591 119.800 -0.111 0.000 2.096 253 Q HA -0.132 4.283 4.340 0.125 0.000 0.197 253 Q C 2.333 178.217 176.000 -0.193 0.000 0.964 253 Q CA 1.178 56.891 55.803 -0.150 0.000 0.838 253 Q CB -0.129 28.495 28.738 -0.189 0.000 0.906 253 Q HN 0.569 nan 8.270 nan 0.000 0.444 254 Q N -0.267 119.354 119.800 -0.299 0.000 2.050 254 Q HA 0.003 4.418 4.340 0.125 0.000 0.202 254 Q C 0.862 176.807 176.000 -0.092 0.000 0.980 254 Q CA 1.381 57.023 55.803 -0.269 0.000 0.840 254 Q CB -0.318 28.187 28.738 -0.389 0.000 0.898 254 Q HN 0.386 nan 8.270 nan 0.000 0.424 255 G N 0.377 109.176 108.800 -0.001 0.000 2.629 255 G HA2 -0.143 3.892 3.960 0.125 0.000 0.686 255 G HA3 -0.143 3.892 3.960 0.125 0.000 0.686 255 G C -0.154 174.849 174.900 0.171 0.000 1.232 255 G CA -0.260 44.880 45.100 0.066 0.000 0.803 255 G HN 0.323 nan 8.290 nan 0.000 0.638 256 T N -0.632 113.961 114.554 0.066 0.000 2.813 256 T HA 0.646 5.071 4.350 0.125 0.000 0.297 256 T C -0.076 174.560 174.700 -0.106 0.000 1.036 256 T CA -0.149 61.867 62.100 -0.139 0.000 1.044 256 T CB 1.892 70.627 68.868 -0.220 0.000 0.993 256 T HN 0.646 nan 8.240 nan 0.000 0.535 257 E N 0.406 120.489 120.200 -0.194 0.000 2.227 257 E HA 0.336 4.761 4.350 0.125 0.000 0.268 257 E C 1.030 177.561 176.600 -0.115 0.000 0.907 257 E CA -0.564 55.776 56.400 -0.099 0.000 0.786 257 E CB 2.073 31.743 29.700 -0.050 0.000 1.191 257 E HN 0.803 nan 8.360 nan 0.000 0.411 258 S N 0.495 116.152 115.700 -0.071 0.000 2.406 258 S HA -0.061 4.484 4.470 0.125 0.000 0.228 258 S C 1.035 175.599 174.600 -0.059 0.000 1.020 258 S CA 0.329 58.490 58.200 -0.064 0.000 0.965 258 S CB -0.107 63.066 63.200 -0.044 0.000 0.798 258 S HN 0.406 nan 8.310 nan 0.000 0.488 259 S N 0.495 116.166 115.700 -0.049 0.000 2.509 259 S HA 0.488 5.033 4.470 0.125 0.000 0.297 259 S C 0.447 175.022 174.600 -0.042 0.000 1.118 259 S CA -0.697 57.479 58.200 -0.039 0.000 1.074 259 S CB 1.963 65.149 63.200 -0.024 0.000 1.038 259 S HN 0.357 nan 8.310 nan 0.000 0.498 260 E N 1.584 121.763 120.200 -0.036 0.000 2.150 260 E HA -0.135 4.290 4.350 0.125 0.000 0.193 260 E C 2.070 178.664 176.600 -0.010 0.000 0.985 260 E CA 0.729 57.110 56.400 -0.031 0.000 0.814 260 E CB 0.002 29.689 29.700 -0.022 0.000 0.752 260 E HN 0.740 nan 8.360 nan 0.000 0.466 261 R N -0.193 120.302 120.500 -0.007 0.000 2.075 261 R HA -0.120 4.295 4.340 0.125 0.000 0.232 261 R C 2.279 178.582 176.300 0.006 0.000 1.126 261 R CA 1.367 57.468 56.100 0.001 0.000 0.963 261 R CB 0.085 30.385 30.300 -0.001 0.000 0.858 261 R HN 0.206 nan 8.270 nan 0.000 0.435 262 Q N -0.234 119.568 119.800 0.003 0.000 2.119 262 Q HA -0.054 4.361 4.340 0.125 0.000 0.201 262 Q C 1.989 178.012 176.000 0.038 0.000 0.972 262 Q CA 1.451 57.261 55.803 0.013 0.000 0.847 262 Q CB -0.174 28.567 28.738 0.003 0.000 0.903 262 Q HN 0.371 nan 8.270 nan 0.000 0.433 263 A N 1.376 124.218 122.820 0.036 0.000 1.902 263 A HA -0.201 4.194 4.320 0.125 0.000 0.217 263 A C 2.070 179.739 177.584 0.141 0.000 1.181 263 A CA 1.603 53.713 52.037 0.123 0.000 0.623 263 A CB -0.328 18.662 19.000 -0.016 0.000 0.818 263 A HN 0.262 nan 8.150 nan 0.000 0.443 264 K N -0.413 120.018 120.400 0.051 0.000 2.148 264 K HA -0.119 4.276 4.320 0.125 0.000 0.204 264 K C 2.153 178.747 176.600 -0.011 0.000 1.050 264 K CA 1.298 57.590 56.287 0.008 0.000 0.942 264 K CB -0.092 32.413 32.500 0.008 0.000 0.724 264 K HN 0.494 nan 8.250 nan 0.000 0.446 265 K N 1.197 121.603 120.400 0.010 0.000 2.057 265 K HA -0.124 4.272 4.320 0.125 0.000 0.207 265 K C 1.857 178.458 176.600 0.002 0.000 1.049 265 K CA 1.157 57.448 56.287 0.007 0.000 0.931 265 K CB 0.081 32.592 32.500 0.017 0.000 0.714 265 K HN -0.059 nan 8.250 nan 0.000 0.440 266 V N 2.030 121.953 119.914 0.016 0.000 2.427 266 V HA -0.242 3.953 4.120 0.125 0.000 0.248 266 V C 2.381 178.405 176.094 -0.117 0.000 1.051 266 V CA 1.412 63.708 62.300 -0.007 0.000 1.048 266 V CB -0.384 31.456 31.823 0.028 0.000 0.666 266 V HN 0.308 nan 8.190 nan 0.000 0.456 267 L N -0.397 120.691 121.223 -0.225 0.000 2.042 267 L HA -0.164 4.251 4.340 0.125 0.000 0.210 267 L C 2.514 179.237 176.870 -0.245 0.000 1.076 267 L CA 1.158 55.722 54.840 -0.460 0.000 0.749 267 L CB -0.726 40.968 42.059 -0.608 0.000 0.893 267 L HN 0.214 nan 8.230 nan 0.000 0.432 268 V N -0.120 119.728 119.914 -0.111 0.000 2.287 268 V HA -0.313 3.882 4.120 0.125 0.000 0.248 268 V C 2.168 178.246 176.094 -0.026 0.000 1.053 268 V CA 2.027 64.304 62.300 -0.039 0.000 1.027 268 V CB -0.522 31.293 31.823 -0.012 0.000 0.646 268 V HN 0.442 nan 8.190 nan 0.000 0.447 269 D N -0.816 119.581 120.400 -0.007 0.000 2.117 269 D HA -0.188 4.528 4.640 0.125 0.000 0.197 269 D C 2.178 178.426 176.300 -0.087 0.000 0.987 269 D CA 1.697 55.716 54.000 0.032 0.000 0.829 269 D CB -0.602 40.282 40.800 0.140 0.000 0.961 269 D HN 0.544 nan 8.370 nan 0.000 0.460 270 C N 0.426 119.633 119.300 -0.156 0.000 2.436 270 C HA -0.124 4.411 4.460 0.125 0.000 0.277 270 C C 2.837 177.709 174.990 -0.198 0.000 1.241 270 C CA 0.648 59.410 59.018 -0.428 0.000 1.721 270 C CB -0.945 26.681 27.740 -0.189 0.000 2.043 270 C HN 0.128 nan 8.230 nan 0.000 0.472 271 V N 1.003 120.904 119.914 -0.022 0.000 2.332 271 V HA -0.176 4.019 4.120 0.125 0.000 0.248 271 V C 2.636 178.730 176.094 -0.001 0.000 1.055 271 V CA 2.275 64.612 62.300 0.060 0.000 1.038 271 V CB -0.716 31.179 31.823 0.120 0.000 0.651 271 V HN 0.458 nan 8.190 nan 0.000 0.450 272 K N -0.533 119.854 120.400 -0.022 0.000 2.097 272 K HA -0.090 4.305 4.320 0.125 0.000 0.205 272 K C 1.841 178.408 176.600 -0.054 0.000 1.050 272 K CA 1.422 57.690 56.287 -0.032 0.000 0.938 272 K CB -0.655 31.834 32.500 -0.019 0.000 0.718 272 K HN 0.476 nan 8.250 nan 0.000 0.442 273 F N -0.036 119.772 119.950 -0.236 0.000 2.113 273 F HA -0.186 4.405 4.527 0.107 0.000 0.297 273 F C 1.806 177.479 175.800 -0.212 0.000 1.103 273 F CA 1.039 58.879 58.000 -0.267 0.000 1.248 273 F CB -0.007 38.675 39.000 -0.531 0.000 0.999 273 F HN -0.238 nan 8.300 nan 0.000 0.475 274 V N 0.278 120.233 119.914 0.068 0.000 2.427 274 V HA -0.279 3.916 4.120 0.125 0.000 0.248 274 V C 2.625 178.678 176.094 -0.069 0.000 1.051 274 V CA 1.546 63.860 62.300 0.023 0.000 1.048 274 V CB -1.438 30.389 31.823 0.007 0.000 0.666 274 V HN 0.465 nan 8.190 nan 0.000 0.456 275 A N 0.179 122.954 122.820 -0.075 0.000 1.908 275 A HA -0.325 4.070 4.320 0.125 0.000 0.218 275 A C 2.044 179.546 177.584 -0.136 0.000 1.181 275 A CA 2.344 54.321 52.037 -0.100 0.000 0.627 275 A CB -0.713 18.248 19.000 -0.065 0.000 0.818 275 A HN 0.589 nan 8.150 nan 0.000 0.445 276 D N -0.575 119.725 120.400 -0.167 0.000 2.117 276 D HA -0.178 4.537 4.640 0.125 0.000 0.197 276 D C 1.788 177.959 176.300 -0.214 0.000 0.987 276 D CA 1.415 55.290 54.000 -0.209 0.000 0.829 276 D CB -0.165 40.460 40.800 -0.293 0.000 0.961 276 D HN 0.475 nan 8.370 nan 0.000 0.460 277 D N -0.199 120.072 120.400 -0.216 0.000 2.104 277 D HA -0.156 4.559 4.640 0.125 0.000 0.194 277 D C 2.034 178.231 176.300 -0.172 0.000 0.994 277 D CA 0.832 54.732 54.000 -0.165 0.000 0.830 277 D CB -0.032 40.718 40.800 -0.083 0.000 0.959 277 D HN 0.305 nan 8.370 nan 0.000 0.452 278 L N -0.351 120.762 121.223 -0.182 0.000 2.418 278 L HA 0.111 4.526 4.340 0.125 0.000 0.218 278 L C 1.521 178.269 176.870 -0.204 0.000 1.125 278 L CA 0.548 55.251 54.840 -0.228 0.000 0.835 278 L CB -0.124 41.725 42.059 -0.349 0.000 0.953 278 L HN 0.218 nan 8.230 nan 0.000 0.454 279 G N 1.587 110.284 108.800 -0.171 0.000 2.225 279 G HA2 -0.274 3.761 3.960 0.125 0.000 0.264 279 G HA3 -0.274 3.761 3.960 0.125 0.000 0.264 279 G C -0.255 174.595 174.900 -0.083 0.000 1.060 279 G CA 0.512 45.536 45.100 -0.125 0.000 0.833 279 G HN 0.581 nan 8.290 nan 0.000 0.498 280 N N -1.175 117.462 118.700 -0.106 0.000 2.629 280 N HA 0.756 5.571 4.740 0.125 0.000 0.279 280 N C 0.014 175.493 175.510 -0.053 0.000 1.344 280 N CA -0.232 52.780 53.050 -0.063 0.000 0.789 280 N CB 0.397 38.835 38.487 -0.083 0.000 1.508 280 N HN 0.530 nan 8.380 nan 0.000 0.516 281 T N -3.304 111.234 114.554 -0.027 0.000 2.898 281 T HA 0.267 4.692 4.350 0.125 0.000 0.301 281 T C -1.772 172.923 174.700 -0.008 0.000 1.049 281 T CA -0.988 61.098 62.100 -0.022 0.000 1.095 281 T CB 0.826 69.683 68.868 -0.018 0.000 0.976 281 T HN 0.274 nan 8.240 nan 0.000 0.539 282 P HA -0.104 nan 4.420 nan 0.000 0.216 282 P C 1.693 179.015 177.300 0.035 0.000 1.153 282 P CA 1.657 64.764 63.100 0.013 0.000 0.858 282 P CB -0.290 31.415 31.700 0.010 0.000 0.789 283 A N -0.727 122.110 122.820 0.029 0.000 1.902 283 A HA -0.169 4.227 4.320 0.125 0.000 0.217 283 A C 2.346 179.961 177.584 0.051 0.000 1.181 283 A CA 1.937 53.996 52.037 0.037 0.000 0.623 283 A CB -1.690 17.324 19.000 0.023 0.000 0.818 283 A HN 0.060 nan 8.150 nan 0.000 0.443 284 V N -0.373 119.578 119.914 0.061 0.000 2.427 284 V HA -0.182 4.013 4.120 0.125 0.000 0.248 284 V C 2.705 178.915 176.094 0.194 0.000 1.051 284 V CA 2.321 64.687 62.300 0.110 0.000 1.048 284 V CB -1.083 30.812 31.823 0.121 0.000 0.666 284 V HN 0.616 nan 8.190 nan 0.000 0.456 285 T N -0.426 114.214 114.554 0.144 0.000 2.737 285 T HA -0.218 4.207 4.350 0.125 0.000 0.265 285 T C 2.075 176.854 174.700 0.131 0.000 1.038 285 T CA 1.751 63.947 62.100 0.160 0.000 1.144 285 T CB -0.208 68.683 68.868 0.038 0.000 0.866 285 T HN 0.341 nan 8.240 nan 0.000 0.434 286 R N 0.410 120.961 120.500 0.085 0.000 2.075 286 R HA -0.034 4.381 4.340 0.125 0.000 0.232 286 R C 2.668 178.977 176.300 0.016 0.000 1.126 286 R CA 1.466 57.598 56.100 0.054 0.000 0.963 286 R CB -0.558 29.804 30.300 0.103 0.000 0.858 286 R HN 0.437 nan 8.270 nan 0.000 0.435 287 G N -1.694 107.126 108.800 0.033 0.000 2.421 287 G HA2 -0.131 3.904 3.960 0.125 0.000 0.217 287 G HA3 -0.131 3.904 3.960 0.125 0.000 0.217 287 G C 1.133 176.008 174.900 -0.043 0.000 1.143 287 G CA 0.814 45.915 45.100 0.002 0.000 0.784 287 G HN 0.342 nan 8.290 nan 0.000 0.541 288 S N -1.879 113.789 115.700 -0.054 0.000 2.589 288 S HA 0.289 4.834 4.470 0.125 0.000 0.235 288 S C 1.284 175.635 174.600 -0.415 0.000 1.051 288 S CA -0.384 57.672 58.200 -0.241 0.000 0.978 288 S CB 0.240 63.238 63.200 -0.337 0.000 0.929 288 S HN 0.401 nan 8.310 nan 0.000 0.523 289 Y N 1.051 121.319 120.300 -0.054 0.000 2.576 289 Y HA 0.474 5.102 4.550 0.130 0.000 0.282 289 Y C 0.582 176.429 175.900 -0.088 0.000 1.139 289 Y CA -0.320 57.747 58.100 -0.055 0.000 1.265 289 Y CB 0.290 38.727 38.460 -0.038 0.000 1.376 289 Y HN 0.035 nan 8.280 nan 0.000 0.511 290 I N 1.012 121.583 120.570 0.002 0.000 2.396 290 I HA 0.039 4.284 4.170 0.125 0.000 0.289 290 I C -0.112 175.867 176.117 -0.230 0.000 1.056 290 I CA -0.529 60.675 61.300 -0.159 0.000 1.365 290 I CB 0.594 38.402 38.000 -0.321 0.000 1.407 290 I HN 0.196 nan 8.210 nan 0.000 0.509 291 C N 10.259 129.456 119.300 -0.172 0.000 2.633 291 C HA 0.135 4.670 4.460 0.125 0.000 0.415 291 C C -0.420 174.441 174.990 -0.216 0.000 1.393 291 C CA -1.206 57.741 59.018 -0.118 0.000 1.700 291 C CB 0.026 27.759 27.740 -0.011 0.000 2.541 291 C HN 0.658 nan 8.230 nan 0.000 0.603 292 P HA -0.087 nan 4.420 nan 0.000 0.225 292 P C 1.596 178.865 177.300 -0.051 0.000 1.148 292 P CA 1.188 64.191 63.100 -0.162 0.000 0.779 292 P CB -0.070 31.604 31.700 -0.043 0.000 0.780 293 V N 1.635 121.527 119.914 -0.036 0.000 2.380 293 V HA -0.249 3.946 4.120 0.125 0.000 0.251 293 V C 2.686 178.783 176.094 0.006 0.000 1.063 293 V CA 2.122 64.398 62.300 -0.039 0.000 1.055 293 V CB -1.317 30.452 31.823 -0.089 0.000 0.657 293 V HN 0.133 nan 8.190 nan 0.000 0.455 294 I N -3.432 117.138 120.570 -0.000 0.000 2.394 294 I HA -0.156 4.089 4.170 0.125 0.000 0.251 294 I C 2.356 178.661 176.117 0.313 0.000 1.136 294 I CA 1.766 63.121 61.300 0.091 0.000 1.425 294 I CB -0.643 37.384 38.000 0.044 0.000 1.079 294 I HN 0.106 nan 8.210 nan 0.000 0.425 295 F N 2.239 122.218 119.950 0.049 0.000 2.163 295 F HA -0.095 4.505 4.527 0.122 0.000 0.297 295 F C 2.300 178.170 175.800 0.117 0.000 1.094 295 F CA 0.848 58.902 58.000 0.091 0.000 1.290 295 F CB -1.187 37.847 39.000 0.057 0.000 1.017 295 F HN 0.143 nan 8.300 nan 0.000 0.483 296 D N 0.068 120.623 120.400 0.258 0.000 2.106 296 D HA -0.170 4.545 4.640 0.125 0.000 0.191 296 D C 2.418 178.795 176.300 0.129 0.000 0.997 296 D CA 1.106 55.192 54.000 0.143 0.000 0.834 296 D CB -0.237 40.602 40.800 0.065 0.000 0.956 296 D HN 0.093 nan 8.370 nan 0.000 0.448 297 R N -0.050 120.534 120.500 0.140 0.000 2.081 297 R HA -0.150 4.266 4.340 0.125 0.000 0.235 297 R C 2.338 178.738 176.300 0.167 0.000 1.131 297 R CA 0.654 56.843 56.100 0.148 0.000 0.960 297 R CB -1.257 29.143 30.300 0.166 0.000 0.856 297 R HN 0.383 nan 8.270 nan 0.000 0.436 298 Y N 1.658 122.012 120.300 0.091 0.000 2.165 298 Y HA -0.160 4.467 4.550 0.128 0.000 0.286 298 Y C 2.175 178.088 175.900 0.022 0.000 1.155 298 Y CA 1.454 59.586 58.100 0.053 0.000 1.164 298 Y CB -0.425 38.056 38.460 0.035 0.000 0.978 298 Y HN -0.064 nan 8.280 nan 0.000 0.513 299 L N -0.255 120.988 121.223 0.035 0.000 2.275 299 L HA -0.175 4.240 4.340 0.125 0.000 0.215 299 L C 1.059 177.879 176.870 -0.084 0.000 1.119 299 L CA 1.188 55.996 54.840 -0.054 0.000 0.790 299 L CB -0.354 41.731 42.059 0.043 0.000 0.919 299 L HN 0.144 nan 8.230 nan 0.000 0.443 300 D N -0.119 120.253 120.400 -0.047 0.000 2.328 300 D HA 0.134 4.849 4.640 0.125 0.000 0.221 300 D C 1.398 177.656 176.300 -0.071 0.000 1.072 300 D CA 0.748 54.723 54.000 -0.043 0.000 0.850 300 D CB 0.561 41.361 40.800 0.001 0.000 0.922 300 D HN 0.283 nan 8.370 nan 0.000 0.516 301 G N 1.193 109.907 108.800 -0.143 0.000 2.137 301 G HA2 -0.297 3.739 3.960 0.125 0.000 0.237 301 G HA3 -0.297 3.739 3.960 0.125 0.000 0.237 301 G C 0.153 175.007 174.900 -0.075 0.000 1.002 301 G CA -0.102 44.903 45.100 -0.160 0.000 0.702 301 G HN 0.307 nan 8.290 nan 0.000 0.515 302 K N -0.317 120.082 120.400 -0.001 0.000 2.324 302 K HA 0.751 5.146 4.320 0.125 0.000 0.253 302 K C 0.271 176.984 176.600 0.187 0.000 0.932 302 K CA -0.503 55.832 56.287 0.080 0.000 0.799 302 K CB 3.003 35.584 32.500 0.135 0.000 1.154 302 K HN 0.607 nan 8.250 nan 0.000 0.425 303 V N -0.591 119.434 119.914 0.186 0.000 3.119 303 V HA 0.359 4.554 4.120 0.125 0.000 0.311 303 V C 1.151 177.392 176.094 0.244 0.000 1.259 303 V CA -1.087 61.344 62.300 0.219 0.000 1.067 303 V CB 0.835 32.761 31.823 0.173 0.000 1.123 303 V HN 0.728 nan 8.190 nan 0.000 0.463 304 L N -0.194 121.141 121.223 0.188 0.000 2.043 304 L HA -0.155 4.260 4.340 0.125 0.000 0.212 304 L C 2.334 179.307 176.870 0.171 0.000 1.075 304 L CA 2.284 57.237 54.840 0.189 0.000 0.752 304 L CB -0.640 41.480 42.059 0.101 0.000 0.891 304 L HN 0.816 nan 8.230 nan 0.000 0.432 305 D N 0.003 120.463 120.400 0.099 0.000 2.203 305 D HA -0.214 4.501 4.640 0.125 0.000 0.199 305 D C 1.594 177.901 176.300 0.012 0.000 0.997 305 D CA 1.341 55.371 54.000 0.049 0.000 0.863 305 D CB -0.395 40.419 40.800 0.023 0.000 0.928 305 D HN 0.417 nan 8.370 nan 0.000 0.458 306 D N -0.846 119.539 120.400 -0.026 0.000 2.363 306 D HA -0.082 4.633 4.640 0.125 0.000 0.220 306 D C 0.559 176.608 176.300 -0.419 0.000 0.994 306 D CA 0.451 54.314 54.000 -0.229 0.000 0.890 306 D CB 0.067 40.669 40.800 -0.331 0.000 0.906 306 D HN 0.384 nan 8.370 nan 0.000 0.530 307 Y N 0.878 121.193 120.300 0.025 0.000 2.696 307 Y HA 0.150 4.775 4.550 0.124 0.000 0.260 307 Y C 0.668 176.589 175.900 0.034 0.000 1.165 307 Y CA -0.486 57.632 58.100 0.030 0.000 1.189 307 Y CB 0.360 38.842 38.460 0.037 0.000 1.180 307 Y HN -0.283 nan 8.280 nan 0.000 0.538 308 E N 2.629 122.890 120.200 0.102 0.000 2.398 308 E HA 0.086 4.511 4.350 0.125 0.000 0.263 308 E C -2.271 174.370 176.600 0.068 0.000 1.046 308 E CA -1.631 54.817 56.400 0.080 0.000 0.908 308 E CB 0.236 29.964 29.700 0.047 0.000 0.963 308 E HN 0.103 nan 8.360 nan 0.000 0.431 309 P HA 0.086 nan 4.420 nan 0.000 0.269 309 P C -0.068 177.253 177.300 0.036 0.000 1.209 309 P CA 0.153 63.286 63.100 0.056 0.000 0.776 309 P CB 0.692 32.424 31.700 0.053 0.000 0.876 310 R N -0.153 120.366 120.500 0.031 0.000 2.404 310 R HA 0.169 4.584 4.340 0.125 0.000 0.237 310 R C 0.762 177.073 176.300 0.018 0.000 0.907 310 R CA 0.241 56.352 56.100 0.019 0.000 1.063 310 R CB 0.426 30.733 30.300 0.013 0.000 1.134 310 R HN 0.634 nan 8.270 nan 0.000 0.529 311 T N -3.078 111.490 114.554 0.023 0.000 2.865 311 T HA 0.258 4.683 4.350 0.125 0.000 0.294 311 T C 0.638 175.351 174.700 0.022 0.000 1.119 311 T CA -0.915 61.197 62.100 0.020 0.000 1.007 311 T CB 2.355 71.236 68.868 0.020 0.000 1.225 311 T HN -0.252 nan 8.240 nan 0.000 0.515 312 E N 0.478 120.689 120.200 0.019 0.000 2.072 312 E HA -0.105 4.321 4.350 0.125 0.000 0.191 312 E C 2.045 178.657 176.600 0.021 0.000 0.985 312 E CA 0.953 57.364 56.400 0.019 0.000 0.801 312 E CB -0.186 29.524 29.700 0.016 0.000 0.750 312 E HN 0.670 nan 8.360 nan 0.000 0.452 313 R N 0.895 121.407 120.500 0.021 0.000 2.092 313 R HA -0.115 4.300 4.340 0.125 0.000 0.231 313 R C 2.298 178.614 176.300 0.027 0.000 1.119 313 R CA 1.218 57.332 56.100 0.022 0.000 0.970 313 R CB 0.033 30.346 30.300 0.021 0.000 0.864 313 R HN 0.187 nan 8.270 nan 0.000 0.440 314 Q N -0.144 119.675 119.800 0.031 0.000 2.135 314 Q HA -0.232 4.184 4.340 0.125 0.000 0.204 314 Q C 1.892 177.917 176.000 0.041 0.000 0.981 314 Q CA 1.891 57.717 55.803 0.039 0.000 0.856 314 Q CB -0.005 28.759 28.738 0.043 0.000 0.902 314 Q HN 0.467 nan 8.270 nan 0.000 0.425 315 E N 0.126 120.348 120.200 0.036 0.000 2.046 315 E HA -0.142 4.283 4.350 0.125 0.000 0.190 315 E C 1.916 178.536 176.600 0.032 0.000 0.982 315 E CA 0.795 57.217 56.400 0.037 0.000 0.800 315 E CB -0.050 29.669 29.700 0.032 0.000 0.756 315 E HN 0.335 nan 8.360 nan 0.000 0.449 316 A N 1.765 124.601 122.820 0.026 0.000 1.978 316 A HA -0.244 4.151 4.320 0.125 0.000 0.220 316 A C 1.904 179.500 177.584 0.019 0.000 1.170 316 A CA 1.803 53.853 52.037 0.021 0.000 0.636 316 A CB -0.733 18.278 19.000 0.018 0.000 0.810 316 A HN 0.565 nan 8.150 nan 0.000 0.448 317 E N -0.069 120.144 120.200 0.022 0.000 2.478 317 E HA 0.009 4.434 4.350 0.125 0.000 0.198 317 E C 1.065 177.676 176.600 0.018 0.000 1.046 317 E CA 0.520 56.931 56.400 0.018 0.000 0.870 317 E CB -0.296 29.418 29.700 0.023 0.000 0.818 317 E HN 0.621 nan 8.360 nan 0.000 0.527 318 L N 1.295 122.535 121.223 0.028 0.000 2.628 318 L HA 0.191 4.606 4.340 0.125 0.000 0.229 318 L C 0.995 177.883 176.870 0.029 0.000 1.137 318 L CA -0.303 54.559 54.840 0.036 0.000 0.909 318 L CB -0.107 41.987 42.059 0.058 0.000 1.137 318 L HN 0.163 nan 8.230 nan 0.000 0.470 319 E N 1.049 121.260 120.200 0.018 0.000 2.452 319 E HA 0.115 4.540 4.350 0.125 0.000 0.261 319 E C 1.123 177.725 176.600 0.003 0.000 0.987 319 E CA 0.906 57.314 56.400 0.014 0.000 0.926 319 E CB 0.492 30.196 29.700 0.008 0.000 0.934 319 E HN 0.333 nan 8.360 nan 0.000 0.452 320 G N 3.573 112.381 108.800 0.013 0.000 2.175 320 G HA2 -0.245 3.790 3.960 0.125 0.000 0.244 320 G HA3 -0.245 3.790 3.960 0.125 0.000 0.244 320 G C 0.005 174.921 174.900 0.027 0.000 0.982 320 G CA 0.271 45.375 45.100 0.006 0.000 0.641 320 G HN 0.442 nan 8.290 nan 0.000 0.527 321 L N 1.463 122.717 121.223 0.051 0.000 2.334 321 L HA 0.651 5.067 4.340 0.125 0.000 0.273 321 L C 1.340 178.281 176.870 0.118 0.000 1.013 321 L CA -0.556 54.348 54.840 0.107 0.000 0.816 321 L CB 1.796 43.923 42.059 0.114 0.000 1.278 321 L HN 0.328 nan 8.230 nan 0.000 0.431 322 T N -1.980 112.665 114.554 0.152 0.000 2.748 322 T HA 0.101 4.526 4.350 0.125 0.000 0.304 322 T C 1.127 175.892 174.700 0.108 0.000 1.041 322 T CA -0.251 61.917 62.100 0.114 0.000 1.033 322 T CB 1.047 69.978 68.868 0.105 0.000 0.995 322 T HN 0.708 nan 8.240 nan 0.000 0.536 323 R N 0.336 120.885 120.500 0.081 0.000 2.096 323 R HA -0.128 4.287 4.340 0.125 0.000 0.240 323 R C 2.539 178.889 176.300 0.084 0.000 1.139 323 R CA 2.039 58.183 56.100 0.074 0.000 0.952 323 R CB -0.784 29.549 30.300 0.056 0.000 0.854 323 R HN 0.735 nan 8.270 nan 0.000 0.436 324 S N 0.416 116.162 115.700 0.076 0.000 2.383 324 S HA -0.113 4.432 4.470 0.125 0.000 0.227 324 S C 1.600 176.253 174.600 0.088 0.000 1.026 324 S CA 1.284 59.523 58.200 0.065 0.000 0.981 324 S CB -0.111 63.110 63.200 0.036 0.000 0.818 324 S HN 0.442 nan 8.310 nan 0.000 0.472 325 E N 0.638 120.932 120.200 0.155 0.000 2.110 325 E HA -0.091 4.334 4.350 0.125 0.000 0.193 325 E C 2.355 179.135 176.600 0.299 0.000 0.988 325 E CA 0.877 57.461 56.400 0.306 0.000 0.804 325 E CB -0.363 29.622 29.700 0.474 0.000 0.745 325 E HN 0.561 nan 8.360 nan 0.000 0.458 326 G N 1.173 110.092 108.800 0.199 0.000 2.421 326 G HA2 -0.259 3.776 3.960 0.125 0.000 0.216 326 G HA3 -0.259 3.776 3.960 0.125 0.000 0.216 326 G C 1.686 176.676 174.900 0.150 0.000 1.171 326 G CA 0.877 46.072 45.100 0.159 0.000 0.775 326 G HN 0.347 nan 8.290 nan 0.000 0.543 327 A N 0.348 123.248 122.820 0.133 0.000 1.933 327 A HA 0.071 4.467 4.320 0.125 0.000 0.218 327 A C 2.351 179.995 177.584 0.100 0.000 1.175 327 A CA 1.672 53.792 52.037 0.138 0.000 0.628 327 A CB -0.432 18.648 19.000 0.133 0.000 0.814 327 A HN 0.441 nan 8.150 nan 0.000 0.444 328 L N 0.051 121.317 121.223 0.072 0.000 2.046 328 L HA -0.148 4.267 4.340 0.125 0.000 0.208 328 L C 2.269 179.193 176.870 0.090 0.000 1.077 328 L CA 2.638 57.480 54.840 0.002 0.000 0.747 328 L CB -0.601 41.365 42.059 -0.154 0.000 0.896 328 L HN 0.453 nan 8.230 nan 0.000 0.432 329 K N -0.687 119.859 120.400 0.243 0.000 2.032 329 K HA -0.228 4.168 4.320 0.125 0.000 0.209 329 K C 2.290 178.963 176.600 0.121 0.000 1.048 329 K CA 1.840 58.279 56.287 0.252 0.000 0.927 329 K CB -0.113 32.523 32.500 0.227 0.000 0.712 329 K HN 0.324 nan 8.250 nan 0.000 0.441 330 R N 0.073 120.627 120.500 0.090 0.000 2.092 330 R HA -0.094 4.321 4.340 0.125 0.000 0.231 330 R C 2.456 178.681 176.300 -0.125 0.000 1.119 330 R CA 1.638 57.779 56.100 0.068 0.000 0.970 330 R CB -0.257 30.140 30.300 0.163 0.000 0.864 330 R HN 0.356 nan 8.270 nan 0.000 0.440 331 M N 0.832 120.209 119.600 -0.372 0.000 2.086 331 M HA -0.184 4.371 4.480 0.125 0.000 0.261 331 M C 1.904 177.955 176.300 -0.416 0.000 1.067 331 M CA 1.734 56.497 55.300 -0.894 0.000 1.116 331 M CB -0.013 32.151 32.600 -0.728 0.000 1.348 331 M HN 0.142 nan 8.290 nan 0.000 0.407 332 L N -0.092 121.043 121.223 -0.146 0.000 2.083 332 L HA -0.207 4.208 4.340 0.125 0.000 0.209 332 L C 2.193 179.074 176.870 0.018 0.000 1.083 332 L CA 1.423 56.263 54.840 0.001 0.000 0.752 332 L CB -0.785 41.386 42.059 0.185 0.000 0.899 332 L HN 0.373 nan 8.230 nan 0.000 0.433 333 E N -0.069 120.155 120.200 0.040 0.000 2.204 333 E HA -0.198 4.228 4.350 0.125 0.000 0.195 333 E C 2.244 178.834 176.600 -0.016 0.000 0.990 333 E CA 1.356 57.798 56.400 0.069 0.000 0.821 333 E CB -0.056 29.698 29.700 0.090 0.000 0.750 333 E HN 0.548 nan 8.360 nan 0.000 0.477 334 S N 0.784 116.433 115.700 -0.085 0.000 2.442 334 S HA -0.192 4.353 4.470 0.125 0.000 0.236 334 S C 1.898 176.394 174.600 -0.173 0.000 1.007 334 S CA 1.205 59.366 58.200 -0.065 0.000 0.965 334 S CB 0.031 63.230 63.200 -0.001 0.000 0.773 334 S HN 0.126 nan 8.310 nan 0.000 0.504 335 E N 2.047 122.032 120.200 -0.358 0.000 2.106 335 E HA -0.053 4.372 4.350 0.125 0.000 0.192 335 E C 2.193 178.417 176.600 -0.626 0.000 0.984 335 E CA 1.067 57.072 56.400 -0.657 0.000 0.806 335 E CB -0.321 28.615 29.700 -1.274 0.000 0.750 335 E HN 0.654 nan 8.360 nan 0.000 0.458 336 R N -0.596 119.648 120.500 -0.427 0.000 2.073 336 R HA -0.105 4.310 4.340 0.125 0.000 0.234 336 R C 1.906 178.194 176.300 -0.021 0.000 1.134 336 R CA 1.984 58.057 56.100 -0.045 0.000 0.952 336 R CB -0.490 29.927 30.300 0.195 0.000 0.850 336 R HN 0.177 nan 8.270 nan 0.000 0.433 337 T N 1.199 115.734 114.554 -0.031 0.000 2.881 337 T HA 0.014 4.439 4.350 0.125 0.000 0.270 337 T C 0.902 175.589 174.700 -0.021 0.000 1.068 337 T CA 1.204 63.302 62.100 -0.003 0.000 1.131 337 T CB -0.210 68.666 68.868 0.015 0.000 0.871 337 T HN 0.388 nan 8.240 nan 0.000 0.479 338 L N 0.000 121.183 121.223 -0.067 0.000 2.949 338 L HA 0.000 4.415 4.340 0.125 0.000 0.249 338 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 338 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 338 L HN 0.000 nan 8.230 nan 0.000 0.502