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 2c46_1_D DATA FIRST_RESID 4 DATA SEQUENCE NKIPPRWLNC PRRGQPVAGR FLPLKTMLGP RYDSQVAEEN RFHPSMLSNY DATA SEQUENCE LKSXXVKMGL LVDLTNTSRF YDRNDIEKEG IKYIKLQCKG HGECPTTENT DATA SEQUENCE ETFIRLCERF XXXXXXELIG VHCTHGFNRT GFLICAFLVE KMDWSIEAAV DATA SEQUENCE ATFAQARPPG IYKGDYLKEL FRRYGDIEEA PPPPLLPDWC FEDDEDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.563 175.510 0.088 0.000 1.280 4 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 4 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 5 K N 0.712 121.230 120.400 0.197 0.000 2.426 5 K HA 0.719 5.043 4.320 0.005 0.000 0.251 5 K C -0.395 176.327 176.600 0.204 0.000 0.941 5 K CA -0.568 55.835 56.287 0.194 0.000 0.808 5 K CB 0.369 32.932 32.500 0.105 0.000 1.265 5 K HN 0.318 nan 8.250 nan 0.000 0.432 6 I N -0.272 120.361 120.570 0.104 0.000 2.720 6 I HA 0.544 4.717 4.170 0.005 0.000 0.287 6 I C -1.974 174.114 176.117 -0.049 0.000 1.090 6 I CA -1.922 59.312 61.300 -0.110 0.000 1.384 6 I CB 0.993 38.866 38.000 -0.212 0.000 1.420 6 I HN 0.457 nan 8.210 nan 0.000 0.575 7 P HA 0.353 nan 4.420 nan 0.000 0.275 7 P C -2.604 174.783 177.300 0.146 0.000 1.228 7 P CA -1.280 61.825 63.100 0.007 0.000 0.786 7 P CB -0.205 31.414 31.700 -0.134 0.000 0.927 8 P HA 0.132 nan 4.420 nan 0.000 0.269 8 P C 0.253 177.738 177.300 0.308 0.000 1.209 8 P CA 0.039 63.249 63.100 0.183 0.000 0.776 8 P CB 0.278 32.037 31.700 0.098 0.000 0.876 9 R N -0.415 120.213 120.500 0.214 0.000 3.951 9 R HA -0.216 4.127 4.340 0.005 0.000 0.352 9 R C 0.831 177.364 176.300 0.388 0.000 1.178 9 R CA 1.077 57.326 56.100 0.249 0.000 0.949 9 R CB -2.708 27.650 30.300 0.096 0.000 1.452 9 R HN 0.633 nan 8.270 nan 0.000 0.540 10 W N 0.773 122.179 121.300 0.177 0.000 2.525 10 W HA 0.182 4.845 4.660 0.005 0.000 0.288 10 W C 2.694 179.192 176.519 -0.036 0.000 1.200 10 W CA 2.011 59.388 57.345 0.053 0.000 1.349 10 W CB -0.242 29.169 29.460 -0.081 0.000 1.102 10 W HN 0.126 nan 8.180 nan 0.000 0.558 11 L N 0.607 122.007 121.223 0.294 0.000 2.043 11 L HA -0.198 4.145 4.340 0.005 0.000 0.212 11 L C 1.461 178.252 176.870 -0.132 0.000 1.075 11 L CA 2.791 57.725 54.840 0.156 0.000 0.752 11 L CB -1.694 40.486 42.059 0.200 0.000 0.891 11 L HN 0.260 nan 8.230 nan 0.000 0.432 12 N N -1.475 117.161 118.700 -0.108 0.000 2.203 12 N HA 0.164 4.907 4.740 0.005 0.000 0.207 12 N C 0.241 175.474 175.510 -0.462 0.000 1.130 12 N CA 0.405 53.356 53.050 -0.165 0.000 0.861 12 N CB 0.115 38.627 38.487 0.041 0.000 1.005 12 N HN 0.660 nan 8.380 nan 0.000 0.507 13 C N 4.043 122.922 119.300 -0.702 0.000 2.576 13 C HA 0.275 4.738 4.460 0.005 0.000 0.401 13 C C -1.934 172.518 174.990 -0.897 0.000 1.314 13 C CA -1.380 56.893 59.018 -1.242 0.000 1.855 13 C CB -0.071 27.103 27.740 -0.943 0.000 2.537 13 C HN 0.256 nan 8.230 nan 0.000 0.578 14 P HA 0.097 nan 4.420 nan 0.000 0.266 14 P C 0.203 177.180 177.300 -0.538 0.000 1.195 14 P CA 0.339 63.137 63.100 -0.504 0.000 0.768 14 P CB 0.488 32.013 31.700 -0.291 0.000 0.838 15 R N 2.104 122.230 120.500 -0.623 0.000 2.066 15 R HA -0.065 4.278 4.340 0.005 0.000 0.232 15 R C 1.050 176.998 176.300 -0.587 0.000 1.131 15 R CA 1.353 56.945 56.100 -0.848 0.000 0.955 15 R CB -0.194 29.335 30.300 -1.284 0.000 0.851 15 R HN 0.637 nan 8.270 nan 0.000 0.432 16 R N -0.905 119.314 120.500 -0.467 0.000 2.739 16 R HA 0.521 4.864 4.340 0.005 0.000 0.271 16 R C -0.631 175.506 176.300 -0.272 0.000 1.010 16 R CA -0.752 55.157 56.100 -0.317 0.000 0.897 16 R CB 1.192 31.307 30.300 -0.308 0.000 1.236 16 R HN 0.026 nan 8.270 nan 0.000 0.466 17 G N 0.362 109.038 108.800 -0.207 0.000 2.535 17 G HA2 0.267 4.230 3.960 0.005 0.000 0.303 17 G HA3 0.267 4.230 3.960 0.005 0.000 0.303 17 G C -0.705 174.135 174.900 -0.100 0.000 1.237 17 G CA -0.737 44.259 45.100 -0.173 0.000 0.986 17 G HN 0.431 nan 8.290 nan 0.000 0.494 18 Q N -0.101 119.662 119.800 -0.061 0.000 2.421 18 Q HA 0.158 4.501 4.340 0.005 0.000 0.255 18 Q C -2.141 173.892 176.000 0.056 0.000 1.013 18 Q CA -1.217 54.593 55.803 0.011 0.000 0.895 18 Q CB 0.653 29.403 28.738 0.019 0.000 1.271 18 Q HN 0.185 nan 8.270 nan 0.000 0.460 19 P HA -0.034 nan 4.420 nan 0.000 0.262 19 P C -0.700 176.672 177.300 0.120 0.000 1.182 19 P CA 0.213 63.377 63.100 0.107 0.000 0.761 19 P CB 0.383 32.135 31.700 0.088 0.000 0.795 20 V N 4.010 124.023 119.914 0.164 0.000 2.348 20 V HA 0.377 4.500 4.120 0.005 0.000 0.270 20 V C 0.932 177.147 176.094 0.203 0.000 1.037 20 V CA 0.361 62.786 62.300 0.208 0.000 0.872 20 V CB 0.017 32.008 31.823 0.279 0.000 1.002 20 V HN 0.854 nan 8.190 nan 0.000 0.464 21 A N 4.588 127.543 122.820 0.224 0.000 2.799 21 A HA -0.105 4.218 4.320 0.005 0.000 0.287 21 A C 1.688 179.359 177.584 0.145 0.000 1.484 21 A CA 1.307 53.497 52.037 0.254 0.000 0.813 21 A CB -1.697 17.477 19.000 0.289 0.000 1.009 21 A HN 2.526 nan 8.150 nan 0.000 0.545 22 G N -3.829 105.028 108.800 0.096 0.000 2.258 22 G HA2 0.059 4.022 3.960 0.005 0.000 0.274 22 G HA3 0.059 4.022 3.960 0.005 0.000 0.274 22 G C 0.747 175.613 174.900 -0.056 0.000 1.021 22 G CA 1.909 47.027 45.100 0.031 0.000 0.798 22 G HN 2.445 nan 8.290 nan 0.000 0.507 23 R N -1.955 118.470 120.500 -0.124 0.000 2.551 23 R HA 0.704 5.047 4.340 0.005 0.000 0.202 23 R C 0.443 176.321 176.300 -0.704 0.000 0.861 23 R CA 1.278 57.105 56.100 -0.456 0.000 1.018 23 R CB 0.505 30.439 30.300 -0.610 0.000 1.435 23 R HN 0.605 nan 8.270 nan 0.000 0.659 24 F N -0.302 119.611 119.950 -0.062 0.000 2.520 24 F HA 0.708 5.235 4.527 0.000 0.000 0.322 24 F C -0.431 175.383 175.800 0.023 0.000 1.103 24 F CA -1.729 56.246 58.000 -0.041 0.000 0.926 24 F CB 2.372 41.356 39.000 -0.026 0.000 1.154 24 F HN 0.054 nan 8.300 nan 0.000 0.453 25 L N 6.527 127.876 121.223 0.209 0.000 2.318 25 L HA 0.606 4.949 4.340 0.005 0.000 0.277 25 L C -2.588 174.386 176.870 0.172 0.000 1.008 25 L CA -2.242 52.697 54.840 0.166 0.000 0.846 25 L CB 1.081 43.228 42.059 0.147 0.000 1.220 25 L HN 0.198 nan 8.230 nan 0.000 0.423 26 P HA 0.439 nan 4.420 nan 0.000 0.285 26 P C -1.422 175.892 177.300 0.023 0.000 1.259 26 P CA -0.317 62.859 63.100 0.127 0.000 0.794 26 P CB 1.298 33.109 31.700 0.184 0.000 0.940 27 L N 0.126 121.384 121.223 0.058 0.000 2.479 27 L HA 0.689 5.032 4.340 0.005 0.000 0.255 27 L C -0.099 176.815 176.870 0.072 0.000 1.026 27 L CA -1.422 53.434 54.840 0.027 0.000 0.842 27 L CB 1.621 43.760 42.059 0.133 0.000 1.444 27 L HN 0.234 nan 8.230 nan 0.000 0.409 28 K N -0.705 119.716 120.400 0.036 0.000 2.102 28 K HA 0.393 4.717 4.320 0.005 0.000 0.244 28 K C 0.029 176.709 176.600 0.135 0.000 1.021 28 K CA -0.471 55.867 56.287 0.084 0.000 0.913 28 K CB 1.088 33.533 32.500 -0.093 0.000 1.062 28 K HN 0.625 nan 8.250 nan 0.000 0.485 29 T N 1.069 115.688 114.554 0.109 0.000 2.940 29 T HA 0.082 4.435 4.350 0.005 0.000 0.309 29 T C 0.125 174.743 174.700 -0.138 0.000 1.056 29 T CA -0.228 61.748 62.100 -0.206 0.000 1.137 29 T CB -0.003 68.751 68.868 -0.190 0.000 0.976 29 T HN 0.475 nan 8.240 nan 0.000 0.547 30 M N 4.096 123.325 119.600 -0.618 0.000 2.241 30 M HA 0.400 4.883 4.480 0.005 0.000 0.335 30 M C -0.394 175.707 176.300 -0.330 0.000 1.122 30 M CA -0.056 54.788 55.300 -0.760 0.000 1.164 30 M CB 0.710 32.564 32.600 -1.245 0.000 1.459 30 M HN 0.397 nan 8.290 nan 0.000 0.461 31 L N 1.356 122.416 121.223 -0.272 0.000 2.362 31 L HA 0.610 4.953 4.340 0.005 0.000 0.275 31 L C 0.438 177.284 176.870 -0.040 0.000 0.998 31 L CA -0.805 53.868 54.840 -0.279 0.000 0.820 31 L CB 1.729 43.349 42.059 -0.733 0.000 1.270 31 L HN 0.810 nan 8.230 nan 0.000 0.415 32 G N 2.154 111.058 108.800 0.173 0.000 2.621 32 G HA2 0.297 4.260 3.960 0.005 0.000 0.271 32 G HA3 0.297 4.260 3.960 0.005 0.000 0.271 32 G C -1.933 173.077 174.900 0.184 0.000 1.236 32 G CA -0.921 44.291 45.100 0.186 0.000 0.958 32 G HN 0.455 nan 8.290 nan 0.000 0.512 33 P HA -0.067 nan 4.420 nan 0.000 0.218 33 P C 2.267 179.604 177.300 0.061 0.000 1.148 33 P CA 2.035 65.199 63.100 0.107 0.000 0.822 33 P CB 0.033 31.786 31.700 0.088 0.000 0.784 34 R N -1.010 119.501 120.500 0.018 0.000 2.261 34 R HA -0.180 4.163 4.340 0.005 0.000 0.236 34 R C 1.747 177.905 176.300 -0.236 0.000 1.141 34 R CA 1.683 57.708 56.100 -0.124 0.000 1.001 34 R CB -2.445 27.729 30.300 -0.211 0.000 0.866 34 R HN 0.353 nan 8.270 nan 0.000 0.468 35 Y N -0.070 120.215 120.300 -0.025 0.000 2.457 35 Y HA 0.125 4.679 4.550 0.006 0.000 0.263 35 Y C 1.581 177.462 175.900 -0.033 0.000 1.164 35 Y CA -0.223 57.849 58.100 -0.046 0.000 1.274 35 Y CB 0.478 38.877 38.460 -0.102 0.000 1.097 35 Y HN 0.233 nan 8.280 nan 0.000 0.523 36 D N -0.064 120.396 120.400 0.102 0.000 2.172 36 D HA -0.217 4.426 4.640 0.005 0.000 0.196 36 D C 2.227 178.564 176.300 0.062 0.000 0.999 36 D CA 2.003 56.048 54.000 0.076 0.000 0.856 36 D CB -0.278 40.562 40.800 0.067 0.000 0.934 36 D HN 0.370 nan 8.370 nan 0.000 0.453 37 S N -0.310 115.417 115.700 0.044 0.000 2.423 37 S HA -0.154 4.319 4.470 0.005 0.000 0.231 37 S C 1.658 176.288 174.600 0.050 0.000 1.014 37 S CA 0.725 58.947 58.200 0.036 0.000 0.965 37 S CB -0.286 62.923 63.200 0.014 0.000 0.785 37 S HN 0.330 nan 8.310 nan 0.000 0.495 38 Q N 0.402 120.245 119.800 0.071 0.000 2.360 38 Q HA 0.306 4.649 4.340 0.005 0.000 0.202 38 Q C -0.761 175.292 176.000 0.089 0.000 0.915 38 Q CA 0.076 55.930 55.803 0.085 0.000 0.943 38 Q CB 0.669 29.480 28.738 0.120 0.000 1.064 38 Q HN 0.395 nan 8.270 nan 0.000 0.511 39 V N 0.703 120.670 119.914 0.088 0.000 2.569 39 V HA 0.477 4.600 4.120 0.005 0.000 0.301 39 V C -0.307 175.839 176.094 0.087 0.000 1.044 39 V CA -1.067 61.295 62.300 0.103 0.000 0.874 39 V CB 1.490 33.382 31.823 0.116 0.000 1.002 39 V HN 0.157 nan 8.190 nan 0.000 0.424 40 A N 3.149 126.019 122.820 0.083 0.000 2.466 40 A HA 0.557 4.880 4.320 0.005 0.000 0.238 40 A C 1.478 179.099 177.584 0.062 0.000 1.074 40 A CA 0.682 52.757 52.037 0.064 0.000 0.774 40 A CB 0.214 19.247 19.000 0.055 0.000 1.015 40 A HN 1.353 nan 8.150 nan 0.000 0.498 41 E N 0.516 120.750 120.200 0.056 0.000 2.097 41 E HA -0.184 4.169 4.350 0.005 0.000 0.196 41 E C 1.870 178.502 176.600 0.054 0.000 1.000 41 E CA 2.662 59.099 56.400 0.063 0.000 0.804 41 E CB -1.373 28.364 29.700 0.061 0.000 0.740 41 E HN 1.200 nan 8.360 nan 0.000 0.454 42 E N 0.312 120.534 120.200 0.037 0.000 2.478 42 E HA -0.034 4.319 4.350 0.005 0.000 0.198 42 E C 1.576 178.174 176.600 -0.003 0.000 1.046 42 E CA 1.017 57.427 56.400 0.016 0.000 0.870 42 E CB -0.413 29.291 29.700 0.008 0.000 0.818 42 E HN 0.506 nan 8.360 nan 0.000 0.527 43 N N -1.287 117.425 118.700 0.020 0.000 2.177 43 N HA 0.199 4.942 4.740 0.005 0.000 0.218 43 N C 0.628 176.182 175.510 0.074 0.000 1.182 43 N CA 0.604 53.664 53.050 0.017 0.000 0.882 43 N CB 0.824 39.354 38.487 0.071 0.000 1.052 43 N HN 0.498 nan 8.380 nan 0.000 0.519 44 R N 0.688 121.212 120.500 0.040 0.000 2.539 44 R HA 0.471 4.814 4.340 0.005 0.000 0.275 44 R C -0.942 175.357 176.300 -0.002 0.000 1.077 44 R CA -0.079 56.002 56.100 -0.032 0.000 1.097 44 R CB -0.442 29.712 30.300 -0.243 0.000 1.018 44 R HN 0.213 nan 8.270 nan 0.000 0.483 45 F N 3.399 123.238 119.950 -0.185 0.000 2.971 45 F HA 0.303 4.832 4.527 0.004 0.000 0.373 45 F C -1.111 174.661 175.800 -0.046 0.000 1.288 45 F CA -1.830 56.123 58.000 -0.078 0.000 1.204 45 F CB 0.169 39.174 39.000 0.009 0.000 1.852 45 F HN 0.808 nan 8.300 nan 0.000 0.624 46 H N 3.087 122.185 119.070 0.048 0.000 2.547 46 H HA 0.455 5.014 4.556 0.005 0.000 0.362 46 H C -2.022 173.150 175.328 -0.260 0.000 1.181 46 H CA -2.899 53.084 56.048 -0.108 0.000 1.376 46 H CB -0.307 29.457 29.762 0.003 0.000 1.488 46 H HN 0.113 nan 8.280 nan 0.000 0.583 47 P HA -0.252 nan 4.420 nan 0.000 0.216 47 P C 1.515 178.779 177.300 -0.060 0.000 1.153 47 P CA 2.571 65.547 63.100 -0.206 0.000 0.858 47 P CB -0.012 31.602 31.700 -0.142 0.000 0.789 48 S N -1.587 114.098 115.700 -0.025 0.000 2.402 48 S HA -0.233 4.241 4.470 0.005 0.000 0.233 48 S C 2.014 176.597 174.600 -0.027 0.000 1.030 48 S CA 1.397 59.568 58.200 -0.050 0.000 1.003 48 S CB -1.423 61.705 63.200 -0.120 0.000 0.813 48 S HN 0.065 nan 8.310 nan 0.000 0.477 49 M N 0.143 119.766 119.600 0.038 0.000 2.175 49 M HA 0.027 4.510 4.480 0.005 0.000 0.264 49 M C 2.199 178.633 176.300 0.222 0.000 1.063 49 M CA 1.249 56.651 55.300 0.169 0.000 1.119 49 M CB -0.371 32.497 32.600 0.447 0.000 1.377 49 M HN 0.445 nan 8.290 nan 0.000 0.415 50 L N 0.239 121.596 121.223 0.223 0.000 1.994 50 L HA -0.184 4.160 4.340 0.005 0.000 0.208 50 L C 2.477 179.452 176.870 0.175 0.000 1.071 50 L CA 2.417 57.398 54.840 0.236 0.000 0.745 50 L CB -0.861 41.270 42.059 0.121 0.000 0.892 50 L HN 0.333 nan 8.230 nan 0.000 0.431 51 S N -0.523 115.232 115.700 0.091 0.000 2.400 51 S HA -0.168 4.305 4.470 0.005 0.000 0.232 51 S C 1.779 176.409 174.600 0.050 0.000 1.025 51 S CA 1.214 59.447 58.200 0.055 0.000 0.993 51 S CB -0.967 62.249 63.200 0.027 0.000 0.808 51 S HN 0.541 nan 8.310 nan 0.000 0.478 52 N N 1.302 120.044 118.700 0.070 0.000 2.084 52 N HA -0.083 4.660 4.740 0.005 0.000 0.190 52 N C 1.470 177.034 175.510 0.089 0.000 1.030 52 N CA 1.584 54.672 53.050 0.063 0.000 0.849 52 N CB -0.883 37.642 38.487 0.063 0.000 1.012 52 N HN 0.609 nan 8.380 nan 0.000 0.423 53 Y N 1.568 121.881 120.300 0.021 0.000 2.181 53 Y HA -0.060 4.492 4.550 0.004 0.000 0.288 53 Y C 2.035 177.942 175.900 0.011 0.000 1.146 53 Y CA 1.240 59.348 58.100 0.014 0.000 1.164 53 Y CB -0.535 37.936 38.460 0.017 0.000 0.982 53 Y HN -0.011 nan 8.280 nan 0.000 0.515 54 L N 0.532 121.642 121.223 -0.189 0.000 2.017 54 L HA -0.227 4.116 4.340 0.005 0.000 0.208 54 L C 2.864 179.616 176.870 -0.196 0.000 1.073 54 L CA 2.089 56.772 54.840 -0.262 0.000 0.745 54 L CB -1.164 40.848 42.059 -0.079 0.000 0.894 54 L HN 0.256 nan 8.230 nan 0.000 0.432 55 K N 0.363 120.704 120.400 -0.098 0.000 2.152 55 K HA -0.109 4.214 4.320 0.005 0.000 0.206 55 K C 1.472 178.024 176.600 -0.080 0.000 1.048 55 K CA 1.358 57.605 56.287 -0.067 0.000 0.933 55 K CB -1.230 31.253 32.500 -0.028 0.000 0.721 55 K HN 0.618 nan 8.250 nan 0.000 0.447 60 K N 4.493 124.866 120.400 -0.045 0.000 2.206 60 K HA 0.711 5.034 4.320 0.005 0.000 0.264 60 K C -0.489 176.097 176.600 -0.023 0.000 0.967 60 K CA -0.574 55.699 56.287 -0.023 0.000 0.844 60 K CB 1.642 34.142 32.500 0.001 0.000 1.099 60 K HN 0.884 nan 8.250 nan 0.000 0.441 61 M N 4.986 124.576 119.600 -0.017 0.000 2.077 61 M HA 0.349 4.833 4.480 0.005 0.000 0.348 61 M C 1.101 177.397 176.300 -0.008 0.000 1.252 61 M CA 0.136 55.418 55.300 -0.029 0.000 1.096 61 M CB 0.820 33.417 32.600 -0.006 0.000 1.568 61 M HN 0.931 nan 8.290 nan 0.000 0.456 62 G N 5.129 113.913 108.800 -0.028 0.000 2.464 62 G HA2 0.091 4.054 3.960 0.005 0.000 0.217 62 G HA3 0.091 4.054 3.960 0.005 0.000 0.217 62 G C -0.113 174.800 174.900 0.022 0.000 1.138 62 G CA 0.226 45.405 45.100 0.132 0.000 0.793 62 G HN 0.533 nan 8.290 nan 0.000 0.539 63 L N -0.513 120.525 121.223 -0.308 0.000 2.445 63 L HA 0.750 5.093 4.340 0.005 0.000 0.262 63 L C -1.796 174.996 176.870 -0.131 0.000 0.974 63 L CA -1.176 53.508 54.840 -0.260 0.000 0.822 63 L CB 2.329 43.990 42.059 -0.663 0.000 1.339 63 L HN -0.052 nan 8.230 nan 0.000 0.409 64 L N 5.217 126.446 121.223 0.010 0.000 2.333 64 L HA 0.746 5.089 4.340 0.005 0.000 0.280 64 L C -1.279 175.611 176.870 0.032 0.000 1.004 64 L CA -0.325 54.570 54.840 0.092 0.000 0.820 64 L CB 1.878 44.081 42.059 0.240 0.000 1.247 64 L HN 0.416 nan 8.230 nan 0.000 0.416 65 V N 4.252 124.192 119.914 0.043 0.000 2.347 65 V HA 0.366 4.489 4.120 0.005 0.000 0.280 65 V C -0.620 175.425 176.094 -0.082 0.000 1.021 65 V CA -0.621 61.667 62.300 -0.020 0.000 0.847 65 V CB 1.352 33.242 31.823 0.111 0.000 0.990 65 V HN 0.714 nan 8.190 nan 0.000 0.444 66 D N 4.572 124.842 120.400 -0.217 0.000 2.373 66 D HA 0.333 4.976 4.640 0.005 0.000 0.227 66 D C 0.526 176.678 176.300 -0.247 0.000 1.091 66 D CA -0.214 53.578 54.000 -0.346 0.000 0.840 66 D CB 1.565 42.345 40.800 -0.034 0.000 1.060 66 D HN 0.440 nan 8.370 nan 0.000 0.502 67 L N 2.764 123.818 121.223 -0.281 0.000 2.607 67 L HA 0.097 4.440 4.340 0.005 0.000 0.228 67 L C 1.346 178.196 176.870 -0.033 0.000 1.123 67 L CA -0.021 54.751 54.840 -0.115 0.000 0.890 67 L CB -0.193 41.809 42.059 -0.095 0.000 1.103 67 L HN 0.407 nan 8.230 nan 0.000 0.468 68 T N -3.625 110.932 114.554 0.006 0.000 2.828 68 T HA 0.109 4.463 4.350 0.005 0.000 0.290 68 T C 0.881 175.632 174.700 0.084 0.000 1.019 68 T CA -0.511 61.670 62.100 0.136 0.000 1.031 68 T CB 1.003 70.083 68.868 0.354 0.000 1.001 68 T HN -0.005 nan 8.240 nan 0.000 0.531 69 N N 0.229 118.975 118.700 0.078 0.000 2.268 69 N HA 0.175 4.918 4.740 0.005 0.000 0.204 69 N C -0.013 175.483 175.510 -0.022 0.000 1.124 69 N CA 0.054 53.119 53.050 0.025 0.000 0.838 69 N CB 0.659 39.161 38.487 0.025 0.000 0.994 69 N HN 0.758 nan 8.380 nan 0.000 0.489 70 T N -0.872 113.648 114.554 -0.057 0.000 2.883 70 T HA 0.353 4.707 4.350 0.005 0.000 0.296 70 T C -0.202 174.395 174.700 -0.172 0.000 1.117 70 T CA -0.580 61.413 62.100 -0.177 0.000 1.006 70 T CB 1.078 69.712 68.868 -0.390 0.000 1.191 70 T HN 0.000 nan 8.240 nan 0.000 0.508 71 S N 1.653 117.239 115.700 -0.190 0.000 2.711 71 S HA 0.215 4.688 4.470 0.005 0.000 0.247 71 S C 0.990 175.458 174.600 -0.220 0.000 1.079 71 S CA -0.684 57.406 58.200 -0.184 0.000 1.050 71 S CB -0.247 62.885 63.200 -0.114 0.000 0.885 71 S HN 0.786 nan 8.310 nan 0.000 0.498 72 R N -0.761 119.549 120.500 -0.315 0.000 2.397 72 R HA 0.346 4.690 4.340 0.005 0.000 0.241 72 R C 0.338 176.614 176.300 -0.040 0.000 0.914 72 R CA -0.108 55.864 56.100 -0.214 0.000 1.071 72 R CB -0.426 29.726 30.300 -0.247 0.000 1.116 72 R HN 0.325 nan 8.270 nan 0.000 0.524 73 F N 1.131 121.092 119.950 0.018 0.000 2.179 73 F HA 0.161 4.690 4.527 0.005 0.000 0.292 73 F C 0.650 176.548 175.800 0.163 0.000 1.089 73 F CA 0.071 58.079 58.000 0.013 0.000 1.295 73 F CB -0.149 38.838 39.000 -0.021 0.000 1.041 73 F HN 0.028 nan 8.300 nan 0.000 0.487 74 Y N -3.156 117.247 120.300 0.172 0.000 2.624 74 Y HA 0.482 5.034 4.550 0.005 0.000 0.334 74 Y C -1.351 174.546 175.900 -0.006 0.000 1.155 74 Y CA -2.437 55.702 58.100 0.065 0.000 1.046 74 Y CB 0.380 38.833 38.460 -0.011 0.000 1.316 74 Y HN -0.242 nan 8.280 nan 0.000 0.457 75 D N 2.158 122.613 120.400 0.091 0.000 2.339 75 D HA 0.174 4.817 4.640 0.005 0.000 0.256 75 D C 1.019 177.291 176.300 -0.047 0.000 1.214 75 D CA -0.278 53.698 54.000 -0.040 0.000 0.877 75 D CB 1.080 41.881 40.800 0.001 0.000 1.111 75 D HN 0.761 nan 8.370 nan 0.000 0.478 76 R N 3.277 123.590 120.500 -0.313 0.000 2.159 76 R HA -0.145 4.198 4.340 0.005 0.000 0.237 76 R C 1.016 177.188 176.300 -0.214 0.000 1.131 76 R CA 0.758 56.550 56.100 -0.514 0.000 0.982 76 R CB -0.413 29.296 30.300 -0.985 0.000 0.868 76 R HN 0.331 nan 8.270 nan 0.000 0.453 77 N N 1.655 120.286 118.700 -0.115 0.000 2.223 77 N HA -0.146 4.597 4.740 0.005 0.000 0.185 77 N C 0.721 176.230 175.510 -0.002 0.000 1.016 77 N CA 1.516 54.542 53.050 -0.040 0.000 0.863 77 N CB -0.282 38.188 38.487 -0.027 0.000 0.983 77 N HN 0.358 nan 8.380 nan 0.000 0.429 78 D N 0.554 120.963 120.400 0.014 0.000 2.348 78 D HA 0.005 4.648 4.640 0.005 0.000 0.216 78 D C 1.815 178.136 176.300 0.035 0.000 0.970 78 D CA 0.171 54.188 54.000 0.028 0.000 0.889 78 D CB 0.105 40.928 40.800 0.039 0.000 0.912 78 D HN 0.239 nan 8.370 nan 0.000 0.524 79 I N 0.658 121.261 120.570 0.055 0.000 2.400 79 I HA -0.074 4.099 4.170 0.005 0.000 0.248 79 I C 1.969 178.138 176.117 0.086 0.000 1.109 79 I CA 0.819 62.169 61.300 0.083 0.000 1.425 79 I CB -0.787 37.315 38.000 0.169 0.000 1.094 79 I HN -0.007 nan 8.210 nan 0.000 0.425 80 E N 1.276 121.522 120.200 0.077 0.000 2.204 80 E HA -0.198 4.155 4.350 0.005 0.000 0.194 80 E C 1.844 178.477 176.600 0.056 0.000 0.989 80 E CA 0.754 57.203 56.400 0.082 0.000 0.824 80 E CB -0.065 29.681 29.700 0.077 0.000 0.756 80 E HN 0.511 nan 8.360 nan 0.000 0.477 81 K N 0.806 121.229 120.400 0.039 0.000 2.555 81 K HA -0.048 4.276 4.320 0.005 0.000 0.193 81 K C 0.682 177.299 176.600 0.029 0.000 1.032 81 K CA 0.771 57.075 56.287 0.029 0.000 1.004 81 K CB 0.321 32.833 32.500 0.019 0.000 0.804 81 K HN -0.050 nan 8.250 nan 0.000 0.496 82 E N 0.682 120.904 120.200 0.037 0.000 2.463 82 E HA 0.077 4.430 4.350 0.005 0.000 0.193 82 E C 0.790 177.415 176.600 0.041 0.000 1.041 82 E CA 0.458 56.879 56.400 0.034 0.000 0.879 82 E CB 0.666 30.386 29.700 0.034 0.000 0.997 82 E HN 0.555 nan 8.360 nan 0.000 0.478 83 G N 1.926 110.755 108.800 0.049 0.000 2.147 83 G HA2 -0.287 3.676 3.960 0.005 0.000 0.244 83 G HA3 -0.287 3.676 3.960 0.005 0.000 0.244 83 G C 0.182 175.129 174.900 0.079 0.000 1.005 83 G CA 0.116 45.250 45.100 0.057 0.000 0.713 83 G HN 0.293 nan 8.290 nan 0.000 0.515 84 I N 0.872 121.497 120.570 0.090 0.000 2.315 84 I HA 0.560 4.733 4.170 0.005 0.000 0.291 84 I C 0.957 177.163 176.117 0.149 0.000 1.006 84 I CA -0.297 61.070 61.300 0.112 0.000 1.265 84 I CB 1.197 39.261 38.000 0.107 0.000 1.387 84 I HN 0.230 nan 8.210 nan 0.000 0.475 85 K N 6.149 126.647 120.400 0.163 0.000 2.447 85 K HA 0.043 4.366 4.320 0.005 0.000 0.281 85 K C -1.068 175.651 176.600 0.198 0.000 1.031 85 K CA 0.146 56.541 56.287 0.180 0.000 1.019 85 K CB 0.109 32.733 32.500 0.207 0.000 0.918 85 K HN 0.588 nan 8.250 nan 0.000 0.476 86 Y N 3.622 123.979 120.300 0.095 0.000 2.331 86 Y HA 0.596 5.150 4.550 0.006 0.000 0.338 86 Y C -0.637 175.316 175.900 0.087 0.000 0.976 86 Y CA -1.606 56.556 58.100 0.104 0.000 1.137 86 Y CB 0.994 39.526 38.460 0.119 0.000 1.172 86 Y HN 0.481 nan 8.280 nan 0.000 0.478 87 I N 6.485 126.746 120.570 -0.515 0.000 2.498 87 I HA 0.339 4.512 4.170 0.005 0.000 0.290 87 I C -0.626 175.148 176.117 -0.572 0.000 1.032 87 I CA -1.089 59.969 61.300 -0.404 0.000 1.073 87 I CB 1.925 39.840 38.000 -0.140 0.000 1.251 87 I HN 0.635 nan 8.210 nan 0.000 0.426 88 K N 5.493 125.657 120.400 -0.394 0.000 2.174 88 K HA 0.599 4.922 4.320 0.005 0.000 0.275 88 K C -1.117 175.420 176.600 -0.105 0.000 1.015 88 K CA -0.475 55.675 56.287 -0.229 0.000 0.933 88 K CB 1.388 33.837 32.500 -0.085 0.000 1.025 88 K HN 0.541 nan 8.250 nan 0.000 0.463 89 L N 4.615 125.798 121.223 -0.067 0.000 2.529 89 L HA 0.242 4.585 4.340 0.005 0.000 0.258 89 L C -1.274 175.587 176.870 -0.015 0.000 1.032 89 L CA -0.411 54.422 54.840 -0.013 0.000 0.899 89 L CB 1.432 43.516 42.059 0.042 0.000 1.174 89 L HN 0.732 nan 8.230 nan 0.000 0.458 90 Q N 2.935 122.729 119.800 -0.010 0.000 2.294 90 Q HA 0.338 4.682 4.340 0.005 0.000 0.257 90 Q C -0.651 175.343 176.000 -0.010 0.000 0.955 90 Q CA -0.416 55.382 55.803 -0.008 0.000 0.936 90 Q CB 1.936 30.674 28.738 -0.001 0.000 1.188 90 Q HN 0.594 nan 8.270 nan 0.000 0.420 91 C N 2.293 121.581 119.300 -0.019 0.000 2.335 91 C HA 0.318 4.781 4.460 0.005 0.000 0.363 91 C C 0.416 175.390 174.990 -0.028 0.000 1.198 91 C CA -0.837 58.158 59.018 -0.039 0.000 2.279 91 C CB 0.859 28.554 27.740 -0.075 0.000 2.334 91 C HN 0.737 nan 8.230 nan 0.000 0.559 92 K N 1.111 121.486 120.400 -0.043 0.000 2.524 92 K HA 0.344 4.667 4.320 0.005 0.000 0.279 92 K C 0.564 177.165 176.600 0.002 0.000 0.993 92 K CA 0.703 56.976 56.287 -0.024 0.000 1.030 92 K CB -0.154 32.320 32.500 -0.044 0.000 0.891 92 K HN 0.836 nan 8.250 nan 0.000 0.488 93 G N 1.774 110.595 108.800 0.035 0.000 2.630 93 G HA2 0.146 4.109 3.960 0.005 0.000 0.223 93 G HA3 0.146 4.109 3.960 0.005 0.000 0.223 93 G C -0.546 174.434 174.900 0.132 0.000 1.434 93 G CA -0.116 45.024 45.100 0.066 0.000 1.057 93 G HN 0.972 nan 8.290 nan 0.000 0.570 94 H N -0.893 118.184 119.070 0.012 0.000 2.820 94 H HA -0.261 4.298 4.556 0.005 0.000 0.295 94 H C 1.643 176.982 175.328 0.019 0.000 1.187 94 H CA 1.577 57.632 56.048 0.013 0.000 1.144 94 H CB -1.136 28.630 29.762 0.007 0.000 1.354 94 H HN 1.944 nan 8.280 nan 0.000 0.395 95 G N 0.036 108.850 108.800 0.024 0.000 2.184 95 G HA2 -0.304 3.659 3.960 0.005 0.000 0.264 95 G HA3 -0.304 3.659 3.960 0.005 0.000 0.264 95 G C 0.166 175.145 174.900 0.132 0.000 0.975 95 G CA 0.669 45.785 45.100 0.027 0.000 0.642 95 G HN 0.640 nan 8.290 nan 0.000 0.536 96 E N -0.262 120.011 120.200 0.121 0.000 2.390 96 E HA 0.360 4.713 4.350 0.005 0.000 0.261 96 E C 0.874 177.456 176.600 -0.030 0.000 1.076 96 E CA -0.213 56.230 56.400 0.072 0.000 0.905 96 E CB 0.647 30.358 29.700 0.017 0.000 0.984 96 E HN 0.319 nan 8.360 nan 0.000 0.427 97 C N 3.518 122.658 119.300 -0.266 0.000 2.679 97 C HA 0.102 4.565 4.460 0.005 0.000 0.417 97 C C -1.892 172.632 174.990 -0.776 0.000 1.302 97 C CA -1.242 57.181 59.018 -0.992 0.000 1.973 97 C CB -1.060 26.146 27.740 -0.890 0.000 2.715 97 C HN 0.544 nan 8.230 nan 0.000 0.628 98 P HA 0.075 nan 4.420 nan 0.000 0.263 98 P C 0.368 177.477 177.300 -0.317 0.000 1.175 98 P CA 0.581 63.352 63.100 -0.550 0.000 0.761 98 P CB 0.278 31.662 31.700 -0.527 0.000 0.794 99 T N -1.227 113.240 114.554 -0.145 0.000 2.754 99 T HA 0.114 4.467 4.350 0.005 0.000 0.286 99 T C 1.583 176.287 174.700 0.008 0.000 0.997 99 T CA 0.213 62.276 62.100 -0.062 0.000 0.982 99 T CB -0.140 68.703 68.868 -0.042 0.000 1.027 99 T HN 0.492 nan 8.240 nan 0.000 0.529 100 T N -1.474 113.091 114.554 0.018 0.000 2.759 100 T HA -0.146 4.207 4.350 0.005 0.000 0.269 100 T C 1.578 176.308 174.700 0.050 0.000 1.042 100 T CA 1.479 63.605 62.100 0.043 0.000 1.140 100 T CB -0.655 68.227 68.868 0.023 0.000 0.864 100 T HN 0.723 nan 8.240 nan 0.000 0.455 101 E N 1.649 121.868 120.200 0.031 0.000 2.051 101 E HA -0.061 4.293 4.350 0.005 0.000 0.192 101 E C 2.326 178.957 176.600 0.051 0.000 0.991 101 E CA 1.417 57.839 56.400 0.036 0.000 0.799 101 E CB -0.355 29.356 29.700 0.019 0.000 0.748 101 E HN 0.696 nan 8.360 nan 0.000 0.449 102 N N -0.424 118.299 118.700 0.038 0.000 2.069 102 N HA -0.187 4.556 4.740 0.005 0.000 0.191 102 N C 1.927 177.504 175.510 0.111 0.000 1.031 102 N CA 1.817 54.895 53.050 0.047 0.000 0.852 102 N CB -0.194 38.285 38.487 -0.013 0.000 1.018 102 N HN 0.275 nan 8.380 nan 0.000 0.423 103 T N -0.829 113.802 114.554 0.128 0.000 2.777 103 T HA -0.126 4.227 4.350 0.005 0.000 0.266 103 T C 1.791 176.619 174.700 0.214 0.000 1.040 103 T CA 1.191 63.411 62.100 0.200 0.000 1.141 103 T CB -0.310 68.685 68.868 0.211 0.000 0.868 103 T HN 0.110 nan 8.240 nan 0.000 0.444 104 E N 1.525 121.811 120.200 0.144 0.000 2.085 104 E HA -0.129 4.224 4.350 0.005 0.000 0.194 104 E C 2.254 178.927 176.600 0.123 0.000 0.994 104 E CA 2.037 58.506 56.400 0.115 0.000 0.801 104 E CB -1.052 28.694 29.700 0.076 0.000 0.743 104 E HN 0.588 nan 8.360 nan 0.000 0.453 105 T N 0.126 114.755 114.554 0.125 0.000 2.708 105 T HA -0.142 4.211 4.350 0.005 0.000 0.266 105 T C 1.487 176.280 174.700 0.155 0.000 1.037 105 T CA 1.349 63.519 62.100 0.116 0.000 1.146 105 T CB -0.596 68.331 68.868 0.098 0.000 0.865 105 T HN 0.276 nan 8.240 nan 0.000 0.435 106 F N 1.489 121.476 119.950 0.061 0.000 2.102 106 F HA -0.012 4.516 4.527 0.003 0.000 0.298 106 F C 1.997 177.886 175.800 0.149 0.000 1.105 106 F CA 0.963 59.007 58.000 0.074 0.000 1.239 106 F CB -0.442 38.588 39.000 0.051 0.000 0.991 106 F HN 0.073 nan 8.300 nan 0.000 0.474 107 I N -0.216 120.493 120.570 0.231 0.000 2.179 107 I HA -0.292 3.881 4.170 0.005 0.000 0.242 107 I C 2.461 178.659 176.117 0.135 0.000 1.088 107 I CA 1.140 62.583 61.300 0.238 0.000 1.357 107 I CB -0.412 37.701 38.000 0.188 0.000 1.051 107 I HN 0.014 nan 8.210 nan 0.000 0.409 108 R N 0.506 121.058 120.500 0.087 0.000 2.096 108 R HA -0.156 4.187 4.340 0.005 0.000 0.235 108 R C 2.042 178.372 176.300 0.049 0.000 1.127 108 R CA 1.165 57.303 56.100 0.062 0.000 0.968 108 R CB -0.925 29.404 30.300 0.050 0.000 0.861 108 R HN 0.252 nan 8.270 nan 0.000 0.440 109 L N -0.188 121.043 121.223 0.013 0.000 1.989 109 L HA -0.225 4.118 4.340 0.005 0.000 0.211 109 L C 1.829 178.710 176.870 0.018 0.000 1.071 109 L CA 1.892 56.729 54.840 -0.004 0.000 0.749 109 L CB -0.784 41.239 42.059 -0.059 0.000 0.890 109 L HN 0.206 nan 8.230 nan 0.000 0.431 110 C N -0.509 118.721 119.300 -0.118 0.000 2.435 110 C HA -0.090 4.373 4.460 0.005 0.000 0.279 110 C C 2.552 177.638 174.990 0.160 0.000 1.321 110 C CA 0.650 59.605 59.018 -0.106 0.000 1.752 110 C CB -1.017 26.455 27.740 -0.446 0.000 1.959 110 C HN 0.620 nan 8.230 nan 0.000 0.500 111 E N 0.753 121.071 120.200 0.197 0.000 2.187 111 E HA -0.211 4.142 4.350 0.005 0.000 0.199 111 E C 2.181 178.850 176.600 0.115 0.000 1.004 111 E CA 1.051 57.561 56.400 0.182 0.000 0.813 111 E CB 0.093 29.862 29.700 0.115 0.000 0.736 111 E HN 0.537 nan 8.360 nan 0.000 0.468 112 R N -0.742 119.818 120.500 0.100 0.000 2.357 112 R HA 0.039 4.382 4.340 0.005 0.000 0.202 112 R C 0.026 176.140 176.300 -0.310 0.000 1.047 112 R CA 0.467 56.518 56.100 -0.083 0.000 1.034 112 R CB -0.953 29.268 30.300 -0.131 0.000 0.875 112 R HN 0.100 nan 8.270 nan 0.000 0.473 121 L N 3.088 124.244 121.223 -0.112 0.000 2.453 121 L HA 0.464 4.807 4.340 0.005 0.000 0.261 121 L C -0.111 176.593 176.870 -0.276 0.000 1.179 121 L CA -0.317 54.417 54.840 -0.178 0.000 0.813 121 L CB 0.513 42.516 42.059 -0.094 0.000 1.110 121 L HN 0.451 nan 8.230 nan 0.000 0.466 122 I N 1.155 121.516 120.570 -0.348 0.000 2.382 122 I HA 0.282 4.455 4.170 0.005 0.000 0.286 122 I C 0.526 176.602 176.117 -0.068 0.000 1.002 122 I CA -0.352 60.743 61.300 -0.342 0.000 1.135 122 I CB 1.641 39.326 38.000 -0.524 0.000 1.288 122 I HN 0.565 nan 8.210 nan 0.000 0.448 123 G N 5.681 114.475 108.800 -0.011 0.000 2.415 123 G HA2 0.525 4.488 3.960 0.005 0.000 0.269 123 G HA3 0.525 4.488 3.960 0.005 0.000 0.269 123 G C -0.654 174.345 174.900 0.164 0.000 1.209 123 G CA -0.152 45.013 45.100 0.108 0.000 0.835 123 G HN 0.364 nan 8.290 nan 0.000 0.534 124 V N 3.033 123.073 119.914 0.209 0.000 2.623 124 V HA 0.540 4.663 4.120 0.005 0.000 0.304 124 V C -0.635 175.587 176.094 0.214 0.000 1.054 124 V CA -0.875 61.541 62.300 0.194 0.000 0.882 124 V CB 1.589 33.517 31.823 0.176 0.000 1.002 124 V HN 1.189 nan 8.190 nan 0.000 0.424 125 H N 2.250 121.392 119.070 0.119 0.000 2.894 125 H HA 0.818 5.377 4.556 0.005 0.000 0.367 125 H C -0.156 175.243 175.328 0.119 0.000 1.144 125 H CA -0.456 55.662 56.048 0.117 0.000 1.180 125 H CB 1.441 31.287 29.762 0.141 0.000 1.758 125 H HN 0.797 nan 8.280 nan 0.000 0.541 126 C N 0.938 120.328 119.300 0.151 0.000 2.522 126 C HA 0.538 5.001 4.460 0.005 0.000 0.301 126 C C 1.742 176.907 174.990 0.292 0.000 2.987 126 C CA 0.241 59.344 59.018 0.142 0.000 1.903 126 C CB 0.747 28.561 27.740 0.122 0.000 2.744 126 C HN 0.918 nan 8.230 nan 0.000 0.376 127 T N 0.526 115.185 114.554 0.176 0.000 2.732 127 T HA -0.077 4.276 4.350 0.005 0.000 0.261 127 T C 1.380 176.012 174.700 -0.112 0.000 1.040 127 T CA 2.384 64.468 62.100 -0.028 0.000 1.145 127 T CB -0.489 68.286 68.868 -0.155 0.000 0.866 127 T HN 0.781 nan 8.240 nan 0.000 0.427 128 H N -0.751 118.483 119.070 0.274 0.000 2.750 128 H HA 0.446 5.005 4.556 0.005 0.000 0.263 128 H C 1.506 176.965 175.328 0.217 0.000 0.964 128 H CA 0.264 56.487 56.048 0.292 0.000 1.205 128 H CB 0.558 30.613 29.762 0.488 0.000 1.454 128 H HN 0.441 nan 8.280 nan 0.000 0.503 129 G N -0.253 108.707 108.800 0.267 0.000 2.165 129 G HA2 -0.275 3.688 3.960 0.005 0.000 0.226 129 G HA3 -0.275 3.688 3.960 0.005 0.000 0.226 129 G C 0.109 174.922 174.900 -0.145 0.000 1.035 129 G CA 0.474 45.588 45.100 0.024 0.000 0.744 129 G HN 0.379 nan 8.290 nan 0.000 0.501 130 F N -0.477 119.694 119.950 0.367 0.000 2.423 130 F HA 0.267 4.798 4.527 0.005 0.000 0.269 130 F C 2.164 178.111 175.800 0.245 0.000 0.880 130 F CA 0.667 58.935 58.000 0.447 0.000 1.134 130 F CB -0.397 38.895 39.000 0.486 0.000 1.143 130 F HN 0.073 nan 8.300 nan 0.000 0.802 131 N N 0.619 119.479 118.700 0.267 0.000 2.178 131 N HA 0.008 4.751 4.740 0.005 0.000 0.189 131 N C 1.871 177.541 175.510 0.266 0.000 1.048 131 N CA 1.002 54.120 53.050 0.114 0.000 0.855 131 N CB -0.442 37.889 38.487 -0.260 0.000 1.028 131 N HN 0.098 nan 8.380 nan 0.000 0.441 132 R N 0.445 121.084 120.500 0.230 0.000 2.096 132 R HA -0.003 4.340 4.340 0.005 0.000 0.235 132 R C 2.095 178.372 176.300 -0.038 0.000 1.127 132 R CA 1.324 57.499 56.100 0.125 0.000 0.968 132 R CB -0.406 29.932 30.300 0.063 0.000 0.861 132 R HN 0.260 nan 8.270 nan 0.000 0.440 133 T N -0.221 114.309 114.554 -0.041 0.000 2.674 133 T HA -0.119 4.234 4.350 0.005 0.000 0.265 133 T C 1.868 176.315 174.700 -0.422 0.000 1.039 133 T CA 1.558 63.566 62.100 -0.154 0.000 1.150 133 T CB -0.511 68.365 68.868 0.013 0.000 0.864 133 T HN 0.520 nan 8.240 nan 0.000 0.427 134 G N 0.459 108.882 108.800 -0.629 0.000 2.418 134 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 134 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 134 G C 1.371 175.897 174.900 -0.623 0.000 1.158 134 G CA 0.461 44.736 45.100 -1.375 0.000 0.771 134 G HN 0.439 nan 8.290 nan 0.000 0.545 135 F N 1.184 120.897 119.950 -0.396 0.000 2.065 135 F HA -0.070 4.463 4.527 0.009 0.000 0.298 135 F C 2.524 178.106 175.800 -0.364 0.000 1.112 135 F CA 1.504 59.334 58.000 -0.285 0.000 1.212 135 F CB -0.215 38.628 39.000 -0.261 0.000 0.975 135 F HN 0.043 nan 8.300 nan 0.000 0.476 136 L N -0.376 120.698 121.223 -0.248 0.000 2.056 136 L HA -0.214 4.129 4.340 0.005 0.000 0.207 136 L C 2.453 178.944 176.870 -0.632 0.000 1.078 136 L CA 1.173 55.662 54.840 -0.584 0.000 0.749 136 L CB -0.640 40.677 42.059 -1.237 0.000 0.901 136 L HN 0.193 nan 8.230 nan 0.000 0.433 137 I N -0.796 119.374 120.570 -0.667 0.000 2.179 137 I HA -0.338 3.835 4.170 0.005 0.000 0.242 137 I C 2.638 178.491 176.117 -0.441 0.000 1.088 137 I CA 1.170 62.067 61.300 -0.672 0.000 1.357 137 I CB -0.416 37.175 38.000 -0.682 0.000 1.051 137 I HN 0.379 nan 8.210 nan 0.000 0.409 138 C N 0.735 119.786 119.300 -0.415 0.000 2.425 138 C HA -0.119 4.344 4.460 0.005 0.000 0.277 138 C C 3.201 177.957 174.990 -0.389 0.000 1.280 138 C CA 0.851 59.665 59.018 -0.340 0.000 1.744 138 C CB -1.235 26.323 27.740 -0.303 0.000 1.989 138 C HN 0.601 nan 8.230 nan 0.000 0.491 139 A N -0.158 122.425 122.820 -0.396 0.000 1.902 139 A HA -0.199 4.124 4.320 0.005 0.000 0.217 139 A C 1.938 179.348 177.584 -0.290 0.000 1.181 139 A CA 1.717 53.510 52.037 -0.406 0.000 0.623 139 A CB -0.861 18.059 19.000 -0.134 0.000 0.818 139 A HN 0.545 nan 8.150 nan 0.000 0.443 140 F N 0.605 120.421 119.950 -0.223 0.000 2.069 140 F HA -0.171 4.367 4.527 0.018 0.000 0.298 140 F C 1.977 177.641 175.800 -0.226 0.000 1.113 140 F CA 1.916 59.845 58.000 -0.119 0.000 1.214 140 F CB -0.301 38.706 39.000 0.011 0.000 0.978 140 F HN 0.147 nan 8.300 nan 0.000 0.474 141 L N -0.687 120.470 121.223 -0.110 0.000 2.042 141 L HA -0.259 4.084 4.340 0.005 0.000 0.210 141 L C 2.312 178.970 176.870 -0.353 0.000 1.076 141 L CA 1.178 55.769 54.840 -0.416 0.000 0.749 141 L CB -0.934 40.694 42.059 -0.718 0.000 0.893 141 L HN 0.066 nan 8.230 nan 0.000 0.432 142 V N -0.469 119.230 119.914 -0.360 0.000 2.244 142 V HA -0.234 3.889 4.120 0.005 0.000 0.244 142 V C 2.385 178.277 176.094 -0.336 0.000 1.042 142 V CA 1.774 63.861 62.300 -0.355 0.000 1.006 142 V CB -0.415 30.981 31.823 -0.712 0.000 0.641 142 V HN 0.417 nan 8.190 nan 0.000 0.446 143 E N -0.164 119.775 120.200 -0.435 0.000 2.072 143 E HA -0.230 4.123 4.350 0.005 0.000 0.190 143 E C 2.180 178.604 176.600 -0.293 0.000 0.982 143 E CA 1.244 57.465 56.400 -0.298 0.000 0.803 143 E CB -0.031 29.528 29.700 -0.236 0.000 0.755 143 E HN 0.302 nan 8.360 nan 0.000 0.453 144 K N 0.088 120.197 120.400 -0.485 0.000 2.284 144 K HA 0.105 4.428 4.320 0.005 0.000 0.198 144 K C 1.489 177.891 176.600 -0.330 0.000 1.048 144 K CA 0.772 56.731 56.287 -0.546 0.000 0.987 144 K CB 0.422 32.206 32.500 -1.194 0.000 0.800 144 K HN 0.009 nan 8.250 nan 0.000 0.486 145 M N -0.627 118.821 119.600 -0.253 0.000 2.306 145 M HA 0.185 4.668 4.480 0.005 0.000 0.292 145 M C -0.396 175.999 176.300 0.158 0.000 1.018 145 M CA 0.144 55.435 55.300 -0.016 0.000 1.007 145 M CB 0.695 33.295 32.600 0.000 0.000 1.510 145 M HN -0.010 nan 8.290 nan 0.000 0.537 146 D N 0.069 120.505 120.400 0.060 0.000 2.945 146 D HA -0.159 4.484 4.640 0.005 0.000 0.225 146 D C -1.038 175.385 176.300 0.205 0.000 1.158 146 D CA 0.684 54.738 54.000 0.089 0.000 0.805 146 D CB -0.516 40.320 40.800 0.061 0.000 1.098 146 D HN 0.314 nan 8.370 nan 0.000 0.426 147 W N 1.331 122.583 121.300 -0.079 0.000 2.137 147 W HA 0.299 4.952 4.660 -0.012 0.000 0.344 147 W C 1.266 177.730 176.519 -0.093 0.000 1.286 147 W CA -0.275 57.032 57.345 -0.063 0.000 1.240 147 W CB 0.014 29.447 29.460 -0.046 0.000 1.141 147 W HN 0.109 nan 8.180 nan 0.000 0.579 148 S N 1.779 117.545 115.700 0.111 0.000 2.576 148 S HA 0.054 4.527 4.470 0.005 0.000 0.276 148 S C 0.763 175.374 174.600 0.019 0.000 1.339 148 S CA -0.637 57.582 58.200 0.032 0.000 1.039 148 S CB 0.931 64.136 63.200 0.008 0.000 0.902 148 S HN 0.444 nan 8.310 nan 0.000 0.516 149 I N 1.577 122.071 120.570 -0.126 0.000 2.493 149 I HA -0.050 4.123 4.170 0.005 0.000 0.254 149 I C 1.972 177.973 176.117 -0.194 0.000 1.160 149 I CA 1.441 62.576 61.300 -0.275 0.000 1.445 149 I CB -0.771 36.884 38.000 -0.575 0.000 1.086 149 I HN 0.839 nan 8.210 nan 0.000 0.433 150 E N 0.744 120.899 120.200 -0.075 0.000 2.077 150 E HA -0.165 4.188 4.350 0.005 0.000 0.193 150 E C 2.282 178.984 176.600 0.169 0.000 0.989 150 E CA 1.619 58.123 56.400 0.173 0.000 0.800 150 E CB -0.548 29.273 29.700 0.201 0.000 0.746 150 E HN 0.594 nan 8.360 nan 0.000 0.452 151 A N 0.896 123.797 122.820 0.136 0.000 1.929 151 A HA 0.013 4.337 4.320 0.005 0.000 0.216 151 A C 2.333 180.130 177.584 0.355 0.000 1.176 151 A CA 1.550 53.685 52.037 0.163 0.000 0.628 151 A CB -0.756 18.249 19.000 0.009 0.000 0.816 151 A HN 0.280 nan 8.150 nan 0.000 0.444 152 A N -0.371 122.680 122.820 0.385 0.000 1.858 152 A HA -0.036 4.287 4.320 0.005 0.000 0.216 152 A C 2.236 179.965 177.584 0.241 0.000 1.190 152 A CA 1.918 54.151 52.037 0.327 0.000 0.617 152 A CB -1.104 17.950 19.000 0.091 0.000 0.827 152 A HN 0.393 nan 8.150 nan 0.000 0.443 153 V N -0.082 119.951 119.914 0.199 0.000 2.295 153 V HA -0.257 3.866 4.120 0.005 0.000 0.246 153 V C 3.077 179.349 176.094 0.298 0.000 1.049 153 V CA 2.071 64.521 62.300 0.250 0.000 1.024 153 V CB -1.305 30.699 31.823 0.302 0.000 0.648 153 V HN 0.634 nan 8.190 nan 0.000 0.447 154 A N -0.384 122.592 122.820 0.261 0.000 1.902 154 A HA -0.233 4.090 4.320 0.005 0.000 0.217 154 A C 2.394 180.111 177.584 0.222 0.000 1.181 154 A CA 2.529 54.698 52.037 0.219 0.000 0.623 154 A CB -1.000 18.106 19.000 0.177 0.000 0.818 154 A HN 0.509 nan 8.150 nan 0.000 0.443 155 T N -0.932 113.788 114.554 0.277 0.000 2.746 155 T HA -0.127 4.226 4.350 0.005 0.000 0.267 155 T C 1.601 176.457 174.700 0.259 0.000 1.039 155 T CA 1.548 63.825 62.100 0.294 0.000 1.142 155 T CB -0.377 68.779 68.868 0.480 0.000 0.866 155 T HN 0.459 nan 8.240 nan 0.000 0.444 156 F N 2.099 122.138 119.950 0.149 0.000 2.134 156 F HA 0.029 4.559 4.527 0.004 0.000 0.299 156 F C 2.427 178.312 175.800 0.143 0.000 1.097 156 F CA 0.852 58.922 58.000 0.117 0.000 1.264 156 F CB -0.613 38.440 39.000 0.088 0.000 1.001 156 F HN 0.138 nan 8.300 nan 0.000 0.479 157 A N -0.411 122.517 122.820 0.179 0.000 1.933 157 A HA -0.236 4.087 4.320 0.005 0.000 0.218 157 A C 2.074 179.679 177.584 0.035 0.000 1.175 157 A CA 1.729 53.835 52.037 0.115 0.000 0.628 157 A CB -0.873 18.238 19.000 0.185 0.000 0.814 157 A HN 0.504 nan 8.150 nan 0.000 0.444 158 Q N -0.029 119.802 119.800 0.052 0.000 2.079 158 Q HA 0.031 4.374 4.340 0.005 0.000 0.200 158 Q C 1.991 177.984 176.000 -0.011 0.000 0.974 158 Q CA 2.208 58.033 55.803 0.036 0.000 0.840 158 Q CB -0.605 28.173 28.738 0.067 0.000 0.898 158 Q HN 0.514 nan 8.270 nan 0.000 0.430 159 A N -0.390 122.400 122.820 -0.050 0.000 1.968 159 A HA 0.029 4.352 4.320 0.005 0.000 0.217 159 A C 1.253 178.722 177.584 -0.193 0.000 1.169 159 A CA 1.239 53.222 52.037 -0.089 0.000 0.638 159 A CB -0.021 18.946 19.000 -0.055 0.000 0.812 159 A HN 0.173 nan 8.150 nan 0.000 0.446 160 R N -0.409 119.889 120.500 -0.336 0.000 2.687 160 R HA 0.327 4.670 4.340 0.005 0.000 0.264 160 R C -3.340 172.927 176.300 -0.054 0.000 1.715 160 R CA -2.480 53.400 56.100 -0.366 0.000 1.633 160 R CB 0.280 30.047 30.300 -0.889 0.000 1.353 160 R HN 0.064 nan 8.270 nan 0.000 0.653 161 P HA 0.154 nan 4.420 nan 0.000 0.271 161 P C -2.137 175.363 177.300 0.333 0.000 1.216 161 P CA -1.120 62.081 63.100 0.168 0.000 0.771 161 P CB 0.737 32.493 31.700 0.094 0.000 0.864 162 P HA 0.072 nan 4.420 nan 0.000 0.253 162 P C 0.683 178.143 177.300 0.267 0.000 1.260 162 P CA 0.570 63.755 63.100 0.142 0.000 0.800 162 P CB -0.106 31.589 31.700 -0.008 0.000 1.162 163 G N 1.369 110.430 108.800 0.434 0.000 2.584 163 G HA2 -0.248 3.715 3.960 0.005 0.000 0.229 163 G HA3 -0.248 3.715 3.960 0.005 0.000 0.229 163 G C -0.438 174.925 174.900 0.772 0.000 1.320 163 G CA -0.468 44.974 45.100 0.570 0.000 0.891 163 G HN 0.205 nan 8.290 nan 0.000 0.573 164 I N 1.765 122.737 120.570 0.669 0.000 2.587 164 I HA 0.225 4.398 4.170 0.005 0.000 0.284 164 I C 1.307 177.603 176.117 0.297 0.000 1.134 164 I CA 0.576 62.110 61.300 0.390 0.000 1.410 164 I CB 0.137 38.306 38.000 0.282 0.000 1.392 164 I HN 0.652 nan 8.210 nan 0.000 0.545 165 Y N 3.797 124.185 120.300 0.146 0.000 2.453 165 Y HA 0.359 4.912 4.550 0.005 0.000 0.247 165 Y C 0.774 176.667 175.900 -0.012 0.000 1.124 165 Y CA -0.931 57.188 58.100 0.032 0.000 1.243 165 Y CB -0.181 38.236 38.460 -0.071 0.000 1.213 165 Y HN 0.353 nan 8.280 nan 0.000 0.523 166 K N 2.067 122.308 120.400 -0.266 0.000 2.349 166 K HA 0.267 4.590 4.320 0.005 0.000 0.289 166 K C 1.392 177.975 176.600 -0.029 0.000 1.064 166 K CA 0.505 56.645 56.287 -0.246 0.000 0.947 166 K CB 0.698 32.833 32.500 -0.609 0.000 1.007 166 K HN 0.424 nan 8.250 nan 0.000 0.478 167 G N 3.958 112.767 108.800 0.015 0.000 2.440 167 G HA2 -0.267 3.696 3.960 0.005 0.000 0.218 167 G HA3 -0.267 3.696 3.960 0.005 0.000 0.218 167 G C 0.814 175.778 174.900 0.106 0.000 1.154 167 G CA 0.766 45.902 45.100 0.060 0.000 0.767 167 G HN 0.742 nan 8.290 nan 0.000 0.552 168 D N -0.569 119.899 120.400 0.114 0.000 2.178 168 D HA -0.062 4.581 4.640 0.005 0.000 0.201 168 D C 2.087 178.579 176.300 0.320 0.000 0.980 168 D CA 0.567 54.674 54.000 0.178 0.000 0.842 168 D CB -0.216 40.681 40.800 0.161 0.000 0.948 168 D HN 0.328 nan 8.370 nan 0.000 0.472 169 Y N 0.778 121.135 120.300 0.094 0.000 2.200 169 Y HA -0.034 4.520 4.550 0.006 0.000 0.290 169 Y C 2.385 178.452 175.900 0.278 0.000 1.137 169 Y CA 0.313 58.542 58.100 0.214 0.000 1.163 169 Y CB -0.816 37.746 38.460 0.171 0.000 0.988 169 Y HN -0.023 nan 8.280 nan 0.000 0.518 170 L N -0.655 120.781 121.223 0.355 0.000 2.017 170 L HA -0.288 4.055 4.340 0.005 0.000 0.208 170 L C 2.513 179.552 176.870 0.281 0.000 1.073 170 L CA 1.745 56.759 54.840 0.290 0.000 0.745 170 L CB -0.737 41.434 42.059 0.186 0.000 0.894 170 L HN -0.050 nan 8.230 nan 0.000 0.432 171 K N -0.503 120.014 120.400 0.194 0.000 2.032 171 K HA -0.246 4.077 4.320 0.005 0.000 0.209 171 K C 1.948 178.661 176.600 0.188 0.000 1.048 171 K CA 1.633 58.010 56.287 0.151 0.000 0.927 171 K CB -0.485 32.077 32.500 0.104 0.000 0.712 171 K HN 0.389 nan 8.250 nan 0.000 0.441 172 E N 0.771 121.092 120.200 0.202 0.000 2.077 172 E HA -0.060 4.293 4.350 0.005 0.000 0.193 172 E C 1.913 178.573 176.600 0.101 0.000 0.989 172 E CA 1.349 57.847 56.400 0.164 0.000 0.800 172 E CB -0.378 29.453 29.700 0.218 0.000 0.746 172 E HN 0.368 nan 8.360 nan 0.000 0.452 173 L N -0.568 120.725 121.223 0.116 0.000 2.042 173 L HA -0.166 4.177 4.340 0.005 0.000 0.210 173 L C 2.135 179.001 176.870 -0.008 0.000 1.076 173 L CA 1.135 55.945 54.840 -0.051 0.000 0.749 173 L CB -0.368 41.647 42.059 -0.073 0.000 0.893 173 L HN 0.179 nan 8.230 nan 0.000 0.432 174 F N -0.698 119.257 119.950 0.009 0.000 2.367 174 F HA -0.078 4.455 4.527 0.011 0.000 0.298 174 F C 2.703 178.493 175.800 -0.018 0.000 1.094 174 F CA 0.872 58.886 58.000 0.023 0.000 1.409 174 F CB -0.363 38.660 39.000 0.039 0.000 1.064 174 F HN -0.057 nan 8.300 nan 0.000 0.528 175 R N 0.606 121.176 120.500 0.117 0.000 2.081 175 R HA -0.134 4.209 4.340 0.005 0.000 0.235 175 R C 2.297 178.538 176.300 -0.098 0.000 1.131 175 R CA 1.491 57.603 56.100 0.020 0.000 0.960 175 R CB -0.072 30.235 30.300 0.012 0.000 0.856 175 R HN 0.202 nan 8.270 nan 0.000 0.436 176 R N -1.171 119.169 120.500 -0.267 0.000 2.062 176 R HA -0.107 4.236 4.340 0.005 0.000 0.229 176 R C 1.361 177.366 176.300 -0.492 0.000 1.128 176 R CA 1.435 57.205 56.100 -0.551 0.000 0.960 176 R CB -0.077 29.529 30.300 -1.157 0.000 0.855 176 R HN 0.313 nan 8.270 nan 0.000 0.432 177 Y N -1.061 119.174 120.300 -0.107 0.000 2.481 177 Y HA 0.390 4.945 4.550 0.007 0.000 0.247 177 Y C 1.050 176.858 175.900 -0.153 0.000 1.151 177 Y CA -0.123 57.890 58.100 -0.145 0.000 1.238 177 Y CB 1.109 39.439 38.460 -0.216 0.000 1.179 177 Y HN 0.101 nan 8.280 nan 0.000 0.524 178 G N -1.255 107.538 108.800 -0.011 0.000 2.933 178 G HA2 0.204 4.167 3.960 0.005 0.000 0.203 178 G HA3 0.204 4.167 3.960 0.005 0.000 0.203 178 G C -1.706 173.260 174.900 0.109 0.000 1.170 178 G CA -0.424 44.690 45.100 0.023 0.000 0.880 178 G HN -0.119 nan 8.290 nan 0.000 0.573 179 D N 0.098 120.627 120.400 0.215 0.000 2.344 179 D HA 0.320 4.963 4.640 0.005 0.000 0.239 179 D C 1.133 177.574 176.300 0.235 0.000 1.064 179 D CA -0.682 53.424 54.000 0.177 0.000 0.829 179 D CB 1.907 42.788 40.800 0.136 0.000 1.129 179 D HN 0.233 nan 8.370 nan 0.000 0.506 180 I N 2.954 123.616 120.570 0.153 0.000 2.361 180 I HA -0.240 3.933 4.170 0.005 0.000 0.251 180 I C 1.864 178.006 176.117 0.042 0.000 1.133 180 I CA 0.936 62.312 61.300 0.126 0.000 1.413 180 I CB 0.330 38.378 38.000 0.079 0.000 1.073 180 I HN 0.355 nan 8.210 nan 0.000 0.424 181 E N 0.637 120.858 120.200 0.035 0.000 2.267 181 E HA -0.219 4.134 4.350 0.005 0.000 0.197 181 E C 1.706 178.277 176.600 -0.048 0.000 0.998 181 E CA 1.405 57.803 56.400 -0.002 0.000 0.830 181 E CB -0.283 29.426 29.700 0.015 0.000 0.751 181 E HN 0.630 nan 8.360 nan 0.000 0.491 182 E N -0.614 119.555 120.200 -0.052 0.000 2.474 182 E HA 0.245 4.598 4.350 0.005 0.000 0.194 182 E C 0.753 177.012 176.600 -0.569 0.000 1.041 182 E CA 0.451 56.771 56.400 -0.133 0.000 0.874 182 E CB 0.175 29.930 29.700 0.091 0.000 0.914 182 E HN 0.432 nan 8.360 nan 0.000 0.498 183 A N 3.747 126.090 122.820 -0.796 0.000 2.565 183 A HA 0.153 4.476 4.320 0.005 0.000 0.237 183 A C -2.092 175.129 177.584 -0.604 0.000 1.053 183 A CA -0.719 50.594 52.037 -1.207 0.000 0.755 183 A CB -0.385 18.309 19.000 -0.509 0.000 0.980 183 A HN -0.097 nan 8.150 nan 0.000 0.506 184 P HA 0.291 nan 4.420 nan 0.000 0.272 184 P C -2.444 174.796 177.300 -0.100 0.000 1.230 184 P CA -1.077 61.914 63.100 -0.181 0.000 0.788 184 P CB -0.163 31.508 31.700 -0.049 0.000 0.949 185 P HA 0.248 nan 4.420 nan 0.000 0.274 185 P C -2.531 174.773 177.300 0.007 0.000 1.231 185 P CA -1.585 61.499 63.100 -0.026 0.000 0.790 185 P CB -0.935 30.752 31.700 -0.022 0.000 0.951 186 P HA 0.093 nan 4.420 nan 0.000 0.264 186 P C -1.961 175.359 177.300 0.033 0.000 1.183 186 P CA -0.399 62.730 63.100 0.049 0.000 0.763 186 P CB -0.968 30.760 31.700 0.046 0.000 0.807 187 P HA 0.138 nan 4.420 nan 0.000 0.274 187 P C -0.337 176.941 177.300 -0.036 0.000 1.246 187 P CA -0.304 62.807 63.100 0.018 0.000 0.795 187 P CB 0.724 32.454 31.700 0.050 0.000 1.006 188 L N 0.551 121.743 121.223 -0.053 0.000 2.490 188 L HA 0.117 4.461 4.340 0.005 0.000 0.274 188 L C 0.730 177.504 176.870 -0.160 0.000 1.201 188 L CA -0.074 54.710 54.840 -0.094 0.000 0.869 188 L CB -0.410 41.605 42.059 -0.074 0.000 1.123 188 L HN 0.198 nan 8.230 nan 0.000 0.484 189 L N 4.800 125.884 121.223 -0.232 0.000 2.325 189 L HA 0.463 4.806 4.340 0.005 0.000 0.279 189 L C -1.692 174.958 176.870 -0.367 0.000 1.054 189 L CA -1.906 52.698 54.840 -0.394 0.000 0.804 189 L CB 1.050 42.816 42.059 -0.488 0.000 1.200 189 L HN 0.485 nan 8.230 nan 0.000 0.436 190 P HA 0.059 nan 4.420 nan 0.000 0.274 190 P C -0.125 176.916 177.300 -0.431 0.000 1.246 190 P CA -0.374 62.510 63.100 -0.359 0.000 0.795 190 P CB 1.066 32.602 31.700 -0.273 0.000 1.006 191 D N 0.180 120.459 120.400 -0.202 0.000 2.149 191 D HA -0.154 4.490 4.640 0.005 0.000 0.198 191 D C 1.690 177.970 176.300 -0.034 0.000 0.990 191 D CA 1.195 55.121 54.000 -0.123 0.000 0.839 191 D CB -0.319 40.459 40.800 -0.038 0.000 0.948 191 D HN 0.559 nan 8.370 nan 0.000 0.460 192 W N -0.178 121.125 121.300 0.005 0.000 2.595 192 W HA 0.088 4.751 4.660 0.004 0.000 0.257 192 W C 0.171 176.724 176.519 0.056 0.000 1.267 192 W CA -0.257 57.125 57.345 0.062 0.000 1.300 192 W CB -1.225 28.219 29.460 -0.027 0.000 1.120 192 W HN 0.037 nan 8.180 nan 0.000 0.618 193 C N 4.484 123.194 119.300 -0.983 0.000 2.203 193 C HA 0.598 5.061 4.460 0.005 0.000 0.325 193 C C -0.320 174.373 174.990 -0.494 0.000 1.156 193 C CA -0.895 57.368 59.018 -1.259 0.000 1.597 193 C CB -2.097 24.324 27.740 -2.199 0.000 2.148 193 C HN 0.244 nan 8.230 nan 0.000 0.472 194 F N 3.362 123.059 119.950 -0.421 0.000 2.693 194 F HA 0.622 5.152 4.527 0.005 0.000 0.309 194 F C -1.088 174.619 175.800 -0.155 0.000 1.129 194 F CA -0.978 56.859 58.000 -0.270 0.000 0.948 194 F CB 0.967 39.847 39.000 -0.200 0.000 1.315 194 F HN 0.348 nan 8.300 nan 0.000 0.447 195 E N 2.133 122.316 120.200 -0.027 0.000 2.133 195 E HA 0.356 4.709 4.350 0.005 0.000 0.274 195 E C -1.975 174.667 176.600 0.069 0.000 0.930 195 E CA -0.153 56.208 56.400 -0.065 0.000 0.770 195 E CB 1.500 31.180 29.700 -0.033 0.000 1.104 195 E HN 0.773 nan 8.360 nan 0.000 0.403 196 D N 4.064 124.481 120.400 0.028 0.000 2.548 196 D HA 0.105 4.748 4.640 0.005 0.000 0.214 196 D C -0.330 176.001 176.300 0.053 0.000 1.345 196 D CA -0.333 53.732 54.000 0.109 0.000 0.945 196 D CB 1.130 42.106 40.800 0.294 0.000 1.499 196 D HN 0.304 nan 8.370 nan 0.000 0.579 197 D N 1.862 122.285 120.400 0.038 0.000 2.310 197 D HA -0.087 4.556 4.640 0.005 0.000 0.212 197 D C 0.873 177.197 176.300 0.039 0.000 0.965 197 D CA 0.846 54.862 54.000 0.028 0.000 0.879 197 D CB 0.589 41.401 40.800 0.020 0.000 0.921 197 D HN 0.437 nan 8.370 nan 0.000 0.510 198 E N 0.361 120.593 120.200 0.054 0.000 2.474 198 E HA 0.011 4.364 4.350 0.005 0.000 0.195 198 E C 0.169 176.812 176.600 0.072 0.000 1.039 198 E CA -0.111 56.321 56.400 0.054 0.000 0.881 198 E CB 0.319 30.047 29.700 0.046 0.000 0.970 198 E HN 0.132 nan 8.360 nan 0.000 0.486 199 D N 1.127 121.588 120.400 0.101 0.000 2.383 199 D HA -0.004 4.639 4.640 0.005 0.000 0.252 199 D C -0.153 176.207 176.300 0.099 0.000 1.166 199 D CA 0.212 54.293 54.000 0.135 0.000 0.879 199 D CB 0.792 41.742 40.800 0.250 0.000 1.164 199 D HN -0.072 nan 8.370 nan 0.000 0.462 200 E N 0.000 120.256 120.200 0.094 0.000 2.725 200 E HA 0.000 4.353 4.350 0.005 0.000 0.291 200 E CA 0.000 56.446 56.400 0.077 0.000 0.976 200 E CB 0.000 29.737 29.700 0.062 0.000 0.812 200 E HN 0.000 nan 8.360 nan 0.000 0.440