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 3ik1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.116 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 L N 2.774 124.081 121.223 0.139 0.000 2.123 2 L HA -0.207 4.132 4.340 -0.003 0.000 0.217 2 L C 1.936 179.002 176.870 0.328 0.000 1.081 2 L CA 3.021 57.987 54.840 0.211 0.000 0.772 2 L CB -0.423 41.746 42.059 0.184 0.000 0.890 2 L HN 0.897 nan 8.230 nan 0.000 0.437 3 E N -2.234 118.127 120.200 0.268 0.000 2.474 3 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 3 E C 1.826 178.612 176.600 0.311 0.000 1.039 3 E CA 0.125 56.733 56.400 0.346 0.000 0.881 3 E CB -0.158 29.674 29.700 0.219 0.000 0.970 3 E HN 0.475 nan 8.360 nan 0.000 0.486 4 Q N 1.758 121.674 119.800 0.194 0.000 2.152 4 Q HA -0.101 4.237 4.340 -0.003 0.000 0.206 4 Q C -0.791 175.278 176.000 0.114 0.000 0.985 4 Q CA 2.040 57.919 55.803 0.127 0.000 0.863 4 Q CB -1.034 27.747 28.738 0.072 0.000 0.904 4 Q HN 0.340 nan 8.270 nan 0.000 0.422 5 P HA -0.152 nan 4.420 nan 0.000 0.218 5 P C 0.582 177.978 177.300 0.160 0.000 1.148 5 P CA 1.060 64.187 63.100 0.044 0.000 0.822 5 P CB -0.233 31.338 31.700 -0.216 0.000 0.784 6 Y N 0.370 120.795 120.300 0.208 0.000 2.200 6 Y HA -0.142 4.406 4.550 -0.003 0.000 0.290 6 Y C 1.946 177.894 175.900 0.081 0.000 1.137 6 Y CA 1.450 59.663 58.100 0.190 0.000 1.163 6 Y CB -0.969 37.629 38.460 0.230 0.000 0.988 6 Y HN -0.210 nan 8.280 nan 0.000 0.518 7 L N -0.193 121.075 121.223 0.076 0.000 2.056 7 L HA -0.195 4.143 4.340 -0.003 0.000 0.207 7 L C 2.036 178.830 176.870 -0.126 0.000 1.078 7 L CA 1.390 56.203 54.840 -0.046 0.000 0.749 7 L CB -0.637 41.459 42.059 0.062 0.000 0.901 7 L HN 0.148 nan 8.230 nan 0.000 0.433 8 D N 0.205 120.563 120.400 -0.071 0.000 2.149 8 D HA -0.198 4.441 4.640 -0.003 0.000 0.198 8 D C 2.198 178.388 176.300 -0.183 0.000 0.990 8 D CA 1.004 54.954 54.000 -0.084 0.000 0.839 8 D CB -0.140 40.651 40.800 -0.014 0.000 0.948 8 D HN 0.217 nan 8.370 nan 0.000 0.460 9 L N 0.544 121.604 121.223 -0.271 0.000 2.027 9 L HA -0.142 4.196 4.340 -0.003 0.000 0.206 9 L C 2.153 178.754 176.870 -0.447 0.000 1.074 9 L CA 1.516 56.053 54.840 -0.504 0.000 0.745 9 L CB -0.372 41.392 42.059 -0.490 0.000 0.898 9 L HN -0.030 nan 8.230 nan 0.000 0.433 10 A N 0.122 122.667 122.820 -0.459 0.000 1.902 10 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 10 A C 2.408 179.847 177.584 -0.242 0.000 1.181 10 A CA 1.998 53.814 52.037 -0.369 0.000 0.623 10 A CB -0.548 18.216 19.000 -0.393 0.000 0.818 10 A HN 0.477 nan 8.150 nan 0.000 0.443 11 K N -0.036 120.239 120.400 -0.208 0.000 2.057 11 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 11 K C 2.158 178.662 176.600 -0.160 0.000 1.050 11 K CA 1.738 57.934 56.287 -0.151 0.000 0.935 11 K CB -0.227 32.206 32.500 -0.112 0.000 0.715 11 K HN 0.425 nan 8.250 nan 0.000 0.439 12 K N 0.531 120.821 120.400 -0.184 0.000 2.032 12 K HA -0.125 4.193 4.320 -0.003 0.000 0.209 12 K C 1.878 178.362 176.600 -0.194 0.000 1.048 12 K CA 1.576 57.756 56.287 -0.178 0.000 0.927 12 K CB 0.000 32.377 32.500 -0.205 0.000 0.712 12 K HN 0.013 nan 8.250 nan 0.000 0.441 13 V N 1.557 121.335 119.914 -0.226 0.000 2.427 13 V HA -0.229 3.890 4.120 -0.003 0.000 0.248 13 V C 2.296 178.274 176.094 -0.194 0.000 1.051 13 V CA 1.433 63.620 62.300 -0.188 0.000 1.048 13 V CB -0.336 31.380 31.823 -0.178 0.000 0.666 13 V HN 0.356 nan 8.190 nan 0.000 0.456 14 L N -0.126 120.976 121.223 -0.202 0.000 2.046 14 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 14 L C 2.153 178.872 176.870 -0.251 0.000 1.077 14 L CA 1.727 56.426 54.840 -0.235 0.000 0.747 14 L CB -0.469 41.487 42.059 -0.172 0.000 0.896 14 L HN 0.385 nan 8.230 nan 0.000 0.432 15 D N -0.992 119.297 120.400 -0.185 0.000 2.327 15 D HA -0.051 4.587 4.640 -0.003 0.000 0.205 15 D C 1.054 177.270 176.300 -0.139 0.000 0.989 15 D CA 0.737 54.648 54.000 -0.149 0.000 0.873 15 D CB 0.361 41.096 40.800 -0.108 0.000 0.955 15 D HN 0.351 nan 8.370 nan 0.000 0.515 16 E N -0.395 119.709 120.200 -0.159 0.000 2.801 16 E HA 0.240 4.589 4.350 -0.003 0.000 0.212 16 E C 0.536 176.978 176.600 -0.263 0.000 0.963 16 E CA -0.281 56.024 56.400 -0.159 0.000 1.247 16 E CB 1.454 31.082 29.700 -0.121 0.000 1.076 16 E HN 0.001 nan 8.360 nan 0.000 0.504 17 G N 0.296 108.971 108.800 -0.208 0.000 2.527 17 G HA2 0.171 4.129 3.960 -0.003 0.000 0.248 17 G HA3 0.171 4.129 3.960 -0.003 0.000 0.248 17 G C -0.668 174.194 174.900 -0.064 0.000 1.231 17 G CA -0.220 44.785 45.100 -0.159 0.000 0.838 17 G HN 0.171 nan 8.290 nan 0.000 0.570 18 H N -0.421 118.778 119.070 0.214 0.000 2.473 18 H HA 0.336 4.890 4.556 -0.003 0.000 0.327 18 H C -0.668 174.745 175.328 0.142 0.000 1.105 18 H CA -0.491 55.671 56.048 0.189 0.000 1.280 18 H CB 1.741 31.557 29.762 0.090 0.000 1.450 18 H HN 0.431 nan 8.280 nan 0.000 0.492 19 F N 2.838 122.819 119.950 0.052 0.000 2.427 19 F HA 0.320 4.845 4.527 -0.004 0.000 0.352 19 F C -0.464 175.245 175.800 -0.152 0.000 1.100 19 F CA -0.324 57.505 58.000 -0.286 0.000 1.191 19 F CB 0.329 39.100 39.000 -0.382 0.000 1.128 19 F HN 0.385 nan 8.300 nan 0.000 0.533 20 K N 7.666 127.467 120.400 -0.998 0.000 2.482 20 K HA 0.365 4.683 4.320 -0.003 0.000 0.251 20 K C -2.708 173.313 176.600 -0.965 0.000 0.936 20 K CA -2.024 53.861 56.287 -0.670 0.000 0.791 20 K CB 2.027 34.307 32.500 -0.367 0.000 1.213 20 K HN 0.343 nan 8.250 nan 0.000 0.428 21 P HA 0.012 nan 4.420 nan 0.000 0.269 21 P C -1.072 176.084 177.300 -0.240 0.000 1.209 21 P CA 0.082 63.020 63.100 -0.270 0.000 0.776 21 P CB 0.730 32.427 31.700 -0.005 0.000 0.876 22 D N 0.530 120.829 120.400 -0.168 0.000 2.342 22 D HA 0.230 4.869 4.640 -0.003 0.000 0.243 22 D C 1.348 177.606 176.300 -0.071 0.000 1.019 22 D CA -0.726 53.203 54.000 -0.119 0.000 0.864 22 D CB 1.355 42.113 40.800 -0.070 0.000 1.315 22 D HN 0.076 nan 8.370 nan 0.000 0.468 23 R N 0.372 120.833 120.500 -0.065 0.000 2.191 23 R HA -0.173 4.165 4.340 -0.003 0.000 0.248 23 R C 1.021 177.244 176.300 -0.130 0.000 1.127 23 R CA 2.165 58.225 56.100 -0.066 0.000 0.943 23 R CB -1.205 29.065 30.300 -0.051 0.000 0.891 23 R HN 0.458 nan 8.270 nan 0.000 0.439 24 T N 2.083 116.512 114.554 -0.208 0.000 3.792 24 T HA 0.013 4.361 4.350 -0.003 0.000 0.233 24 T C -0.397 173.844 174.700 -0.766 0.000 0.860 24 T CA 0.185 61.988 62.100 -0.495 0.000 0.915 24 T CB -1.164 67.484 68.868 -0.367 0.000 1.216 24 T HN 0.533 nan 8.240 nan 0.000 0.664 25 H N -0.125 118.929 119.070 -0.026 0.000 2.415 25 H HA -0.185 4.369 4.556 -0.003 0.000 0.323 25 H C -0.144 175.201 175.328 0.027 0.000 1.035 25 H CA 0.697 56.744 56.048 -0.002 0.000 1.098 25 H CB -2.565 27.190 29.762 -0.013 0.000 1.575 25 H HN 0.551 nan 8.280 nan 0.000 0.387 26 T N -1.281 113.300 114.554 0.045 0.000 1.910 26 T HA 0.714 5.062 4.350 -0.003 0.000 0.167 26 T C 0.925 175.670 174.700 0.074 0.000 0.725 26 T CA -0.037 62.107 62.100 0.074 0.000 0.928 26 T CB 1.440 70.339 68.868 0.053 0.000 3.095 26 T HN 1.066 nan 8.240 nan 0.000 0.393 27 G N 0.860 109.651 108.800 -0.016 0.000 2.368 27 G HA2 0.458 4.416 3.960 -0.003 0.000 0.303 27 G HA3 0.458 4.416 3.960 -0.003 0.000 0.303 27 G C -0.895 173.813 174.900 -0.321 0.000 1.590 27 G CA -0.186 44.711 45.100 -0.338 0.000 0.938 27 G HN 0.932 nan 8.290 nan 0.000 0.675 28 T N -1.479 112.709 114.554 -0.609 0.000 2.930 28 T HA 0.788 5.136 4.350 -0.003 0.000 0.290 28 T C -1.026 173.385 174.700 -0.483 0.000 1.052 28 T CA -0.845 60.989 62.100 -0.442 0.000 1.017 28 T CB 2.099 70.674 68.868 -0.488 0.000 1.137 28 T HN 0.557 nan 8.240 nan 0.000 0.511 29 Y N 0.941 121.174 120.300 -0.111 0.000 2.352 29 Y HA 0.608 5.156 4.550 -0.002 0.000 0.339 29 Y C 0.707 176.575 175.900 -0.053 0.000 0.992 29 Y CA -0.395 57.680 58.100 -0.043 0.000 1.100 29 Y CB 2.155 40.619 38.460 0.006 0.000 1.192 29 Y HN 1.082 nan 8.280 nan 0.000 0.458 30 S N 3.886 119.656 115.700 0.117 0.000 2.579 30 S HA 0.865 5.333 4.470 -0.003 0.000 0.272 30 S C -1.110 173.544 174.600 0.091 0.000 1.141 30 S CA -0.889 57.362 58.200 0.084 0.000 0.843 30 S CB 1.750 65.007 63.200 0.094 0.000 1.122 30 S HN 0.693 nan 8.310 nan 0.000 0.468 31 I N -1.565 119.053 120.570 0.079 0.000 2.934 31 I HA 0.835 5.004 4.170 -0.003 0.000 0.306 31 I C -1.695 174.581 176.117 0.265 0.000 1.110 31 I CA -1.185 60.209 61.300 0.156 0.000 1.019 31 I CB 1.939 39.963 38.000 0.039 0.000 1.227 31 I HN 0.630 nan 8.210 nan 0.000 0.434 32 F N 2.975 123.001 119.950 0.127 0.000 2.458 32 F HA 0.707 5.232 4.527 -0.002 0.000 0.336 32 F C 0.853 176.734 175.800 0.135 0.000 1.114 32 F CA 0.024 58.099 58.000 0.124 0.000 0.987 32 F CB 1.628 40.694 39.000 0.110 0.000 1.130 32 F HN 0.901 nan 8.300 nan 0.000 0.458 33 G N 2.975 111.556 108.800 -0.365 0.000 2.157 33 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.248 33 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.248 33 G C 0.026 174.884 174.900 -0.070 0.000 0.979 33 G CA 0.178 45.065 45.100 -0.355 0.000 0.650 33 G HN 1.025 nan 8.290 nan 0.000 0.529 34 H N 1.065 120.126 119.070 -0.016 0.000 2.815 34 H HA 0.565 5.119 4.556 -0.003 0.000 0.350 34 H C 0.539 175.926 175.328 0.100 0.000 1.080 34 H CA 0.944 57.014 56.048 0.036 0.000 1.433 34 H CB 0.494 30.267 29.762 0.019 0.000 1.432 34 H HN 0.342 nan 8.280 nan 0.000 0.592 35 Q N 3.904 123.455 119.800 -0.415 0.000 2.365 35 Q HA 0.398 4.736 4.340 -0.003 0.000 0.269 35 Q C -0.929 174.913 176.000 -0.264 0.000 1.061 35 Q CA -0.926 54.722 55.803 -0.259 0.000 0.816 35 Q CB 2.430 30.994 28.738 -0.289 0.000 1.325 35 Q HN 0.644 nan 8.270 nan 0.000 0.446 36 M N 2.676 122.185 119.600 -0.153 0.000 2.465 36 M HA 0.557 5.035 4.480 -0.003 0.000 0.316 36 M C -0.651 175.355 176.300 -0.489 0.000 1.121 36 M CA -0.766 54.372 55.300 -0.271 0.000 0.934 36 M CB 2.152 34.693 32.600 -0.099 0.000 1.692 36 M HN 0.373 nan 8.290 nan 0.000 0.444 37 R N 1.700 121.814 120.500 -0.645 0.000 2.740 37 R HA 0.828 5.166 4.340 -0.003 0.000 0.282 37 R C -1.791 174.044 176.300 -0.776 0.000 0.969 37 R CA -0.645 55.117 56.100 -0.563 0.000 0.918 37 R CB 1.521 31.642 30.300 -0.298 0.000 1.175 37 R HN 0.520 nan 8.270 nan 0.000 0.464 38 F N 0.435 120.376 119.950 -0.015 0.000 2.617 38 F HA 0.158 4.683 4.527 -0.003 0.000 0.325 38 F C -0.326 175.514 175.800 0.066 0.000 1.179 38 F CA -1.070 56.967 58.000 0.061 0.000 0.965 38 F CB 1.921 41.009 39.000 0.146 0.000 1.232 38 F HN 0.495 nan 8.300 nan 0.000 0.461 39 D N 4.104 124.621 120.400 0.195 0.000 2.336 39 D HA 0.182 4.820 4.640 -0.003 0.000 0.249 39 D C 0.748 177.148 176.300 0.167 0.000 1.213 39 D CA 0.118 54.204 54.000 0.143 0.000 0.870 39 D CB 1.035 41.890 40.800 0.092 0.000 1.076 39 D HN 0.622 nan 8.370 nan 0.000 0.483 40 L N 2.932 124.251 121.223 0.160 0.000 2.552 40 L HA -0.079 4.259 4.340 -0.003 0.000 0.227 40 L C 2.217 179.184 176.870 0.161 0.000 1.146 40 L CA 0.495 55.433 54.840 0.164 0.000 0.858 40 L CB -0.327 41.799 42.059 0.112 0.000 0.969 40 L HN 0.389 nan 8.230 nan 0.000 0.451 41 S N -0.986 114.787 115.700 0.122 0.000 2.515 41 S HA -0.045 4.423 4.470 -0.003 0.000 0.231 41 S C 1.679 176.349 174.600 0.117 0.000 0.987 41 S CA 0.322 58.591 58.200 0.116 0.000 0.936 41 S CB -0.034 63.219 63.200 0.087 0.000 0.766 41 S HN 0.263 nan 8.310 nan 0.000 0.528 42 K N 1.419 121.891 120.400 0.121 0.000 2.404 42 K HA 0.415 4.733 4.320 -0.003 0.000 0.194 42 K C 1.056 177.726 176.600 0.116 0.000 1.023 42 K CA 0.615 56.967 56.287 0.107 0.000 1.094 42 K CB 0.170 32.731 32.500 0.102 0.000 0.841 42 K HN 0.562 nan 8.250 nan 0.000 0.523 43 G N 0.852 109.737 108.800 0.142 0.000 2.359 43 G HA2 0.018 3.976 3.960 -0.003 0.000 0.314 43 G HA3 0.018 3.976 3.960 -0.003 0.000 0.314 43 G C -1.937 173.070 174.900 0.178 0.000 1.364 43 G CA -1.115 44.073 45.100 0.147 0.000 0.978 43 G HN 0.006 nan 8.290 nan 0.000 0.615 44 F N 2.326 122.272 119.950 -0.007 0.000 2.405 44 F HA 0.641 5.166 4.527 -0.003 0.000 0.355 44 F C -1.638 174.098 175.800 -0.107 0.000 1.121 44 F CA -2.535 55.421 58.000 -0.073 0.000 1.112 44 F CB 2.162 41.026 39.000 -0.228 0.000 1.126 44 F HN 0.155 nan 8.300 nan 0.000 0.481 45 P HA 0.086 nan 4.420 nan 0.000 0.225 45 P C -0.710 176.261 177.300 -0.548 0.000 1.768 45 P CA 0.017 62.802 63.100 -0.525 0.000 0.943 45 P CB -0.070 31.218 31.700 -0.687 0.000 1.936 46 L N 1.132 122.150 121.223 -0.342 0.000 2.305 46 L HA 0.220 4.558 4.340 -0.003 0.000 0.281 46 L C -0.001 176.823 176.870 -0.077 0.000 1.085 46 L CA -0.627 54.064 54.840 -0.249 0.000 0.813 46 L CB 0.319 42.160 42.059 -0.364 0.000 1.157 46 L HN 0.031 nan 8.230 nan 0.000 0.436 47 L N 4.884 126.060 121.223 -0.078 0.000 2.559 47 L HA 0.041 4.380 4.340 -0.003 0.000 0.274 47 L C 1.511 178.496 176.870 0.193 0.000 1.205 47 L CA 0.429 55.270 54.840 0.002 0.000 0.907 47 L CB 0.538 42.522 42.059 -0.126 0.000 1.153 47 L HN 0.884 nan 8.230 nan 0.000 0.490 48 T N -3.170 111.490 114.554 0.176 0.000 3.043 48 T HA -0.102 4.246 4.350 -0.003 0.000 0.263 48 T C 1.511 176.312 174.700 0.169 0.000 1.094 48 T CA 0.794 62.999 62.100 0.174 0.000 1.127 48 T CB -0.228 68.739 68.868 0.164 0.000 0.905 48 T HN 0.744 nan 8.240 nan 0.000 0.490 49 T N -1.362 113.233 114.554 0.068 0.000 3.148 49 T HA 0.266 4.614 4.350 -0.003 0.000 0.253 49 T C 0.315 174.988 174.700 -0.045 0.000 1.134 49 T CA -0.223 61.812 62.100 -0.109 0.000 1.051 49 T CB -0.263 68.516 68.868 -0.147 0.000 0.959 49 T HN 0.539 nan 8.240 nan 0.000 0.525 50 K N 0.713 121.147 120.400 0.056 0.000 2.570 50 K HA 0.291 4.609 4.320 -0.003 0.000 0.256 50 K C -1.489 175.164 176.600 0.088 0.000 0.939 50 K CA -0.733 55.599 56.287 0.075 0.000 0.833 50 K CB 1.843 34.371 32.500 0.048 0.000 1.318 50 K HN 0.091 nan 8.250 nan 0.000 0.433 51 K N 3.153 123.609 120.400 0.093 0.000 2.416 51 K HA 0.187 4.505 4.320 -0.003 0.000 0.283 51 K C -1.094 175.570 176.600 0.107 0.000 1.037 51 K CA -0.264 56.097 56.287 0.123 0.000 0.995 51 K CB 0.747 33.298 32.500 0.085 0.000 0.938 51 K HN 0.273 nan 8.250 nan 0.000 0.475 52 V N 7.448 127.446 119.914 0.140 0.000 2.448 52 V HA 0.339 4.457 4.120 -0.003 0.000 0.295 52 V C -2.148 173.885 176.094 -0.102 0.000 1.025 52 V CA -1.879 60.358 62.300 -0.106 0.000 0.859 52 V CB 1.523 33.201 31.823 -0.242 0.000 0.988 52 V HN 0.883 nan 8.190 nan 0.000 0.431 53 P HA 0.113 nan 4.420 nan 0.000 0.273 53 P C 0.470 177.727 177.300 -0.071 0.000 1.428 53 P CA -0.129 62.945 63.100 -0.043 0.000 0.995 53 P CB 0.401 32.123 31.700 0.036 0.000 1.286 54 F N 4.238 124.064 119.950 -0.206 0.000 2.216 54 F HA -0.048 4.477 4.527 -0.003 0.000 0.300 54 F C 2.138 177.850 175.800 -0.146 0.000 1.085 54 F CA 1.950 59.813 58.000 -0.229 0.000 1.326 54 F CB -0.752 38.078 39.000 -0.283 0.000 1.027 54 F HN 0.302 nan 8.300 nan 0.000 0.497 55 G N 0.395 109.113 108.800 -0.135 0.000 2.422 55 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.218 55 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.218 55 G C 1.802 176.601 174.900 -0.169 0.000 1.146 55 G CA 0.921 45.912 45.100 -0.182 0.000 0.769 55 G HN 0.422 nan 8.290 nan 0.000 0.547 56 L N -0.283 120.897 121.223 -0.072 0.000 2.141 56 L HA 0.050 4.388 4.340 -0.003 0.000 0.209 56 L C 2.763 179.629 176.870 -0.007 0.000 1.094 56 L CA 0.454 55.305 54.840 0.017 0.000 0.763 56 L CB -0.311 41.863 42.059 0.193 0.000 0.908 56 L HN 0.192 nan 8.230 nan 0.000 0.437 57 I N -0.103 120.410 120.570 -0.096 0.000 2.193 57 I HA -0.266 3.902 4.170 -0.003 0.000 0.240 57 I C 2.589 178.541 176.117 -0.274 0.000 1.084 57 I CA 1.309 62.538 61.300 -0.119 0.000 1.365 57 I CB -0.177 37.733 38.000 -0.151 0.000 1.064 57 I HN 0.097 nan 8.210 nan 0.000 0.410 58 K N 0.562 120.649 120.400 -0.522 0.000 2.034 58 K HA -0.237 4.081 4.320 -0.003 0.000 0.214 58 K C 2.310 178.741 176.600 -0.283 0.000 1.051 58 K CA 2.324 58.327 56.287 -0.475 0.000 0.931 58 K CB -0.257 31.896 32.500 -0.577 0.000 0.715 58 K HN 0.438 nan 8.250 nan 0.000 0.446 59 S N 0.492 116.036 115.700 -0.261 0.000 2.368 59 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 59 S C 2.000 176.519 174.600 -0.134 0.000 1.029 59 S CA 1.080 59.135 58.200 -0.242 0.000 0.988 59 S CB -0.255 62.764 63.200 -0.301 0.000 0.838 59 S HN 0.308 nan 8.310 nan 0.000 0.462 60 E N 0.674 120.781 120.200 -0.155 0.000 2.085 60 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 60 E C 2.033 178.318 176.600 -0.524 0.000 0.994 60 E CA 1.350 57.613 56.400 -0.228 0.000 0.801 60 E CB -0.206 29.435 29.700 -0.098 0.000 0.743 60 E HN 0.473 nan 8.360 nan 0.000 0.453 61 L N 0.879 121.883 121.223 -0.364 0.000 2.093 61 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 61 L C 2.169 178.958 176.870 -0.135 0.000 1.085 61 L CA 1.377 56.054 54.840 -0.270 0.000 0.755 61 L CB -0.359 41.636 42.059 -0.106 0.000 0.904 61 L HN 0.171 nan 8.230 nan 0.000 0.435 62 L N -2.385 118.762 121.223 -0.125 0.000 2.093 62 L HA -0.214 4.125 4.340 -0.003 0.000 0.208 62 L C 2.342 178.949 176.870 -0.438 0.000 1.085 62 L CA 1.200 55.944 54.840 -0.161 0.000 0.755 62 L CB -0.813 41.196 42.059 -0.083 0.000 0.904 62 L HN 0.451 nan 8.230 nan 0.000 0.435 63 W N 1.065 122.038 121.300 -0.544 0.000 2.315 63 W HA -0.282 4.375 4.660 -0.004 0.000 0.323 63 W C 2.397 178.693 176.519 -0.373 0.000 1.233 63 W CA 1.564 58.513 57.345 -0.660 0.000 1.267 63 W CB -0.642 28.601 29.460 -0.363 0.000 1.160 63 W HN 0.028 nan 8.180 nan 0.000 0.474 64 F N -0.197 119.588 119.950 -0.275 0.000 2.091 64 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 64 F C 2.219 177.887 175.800 -0.220 0.000 1.103 64 F CA 1.097 58.810 58.000 -0.478 0.000 1.228 64 F CB -1.819 36.791 39.000 -0.649 0.000 0.984 64 F HN -0.169 nan 8.300 nan 0.000 0.477 65 L N -0.663 120.668 121.223 0.179 0.000 2.362 65 L HA -0.154 4.184 4.340 -0.003 0.000 0.219 65 L C 2.073 179.075 176.870 0.219 0.000 1.134 65 L CA 1.479 56.515 54.840 0.326 0.000 0.807 65 L CB -1.417 40.885 42.059 0.404 0.000 0.927 65 L HN 0.325 nan 8.230 nan 0.000 0.447 66 H N -1.692 117.320 119.070 -0.096 0.000 2.548 66 H HA 0.173 4.728 4.556 -0.003 0.000 0.265 66 H C 1.510 176.687 175.328 -0.251 0.000 0.969 66 H CA 0.259 56.193 56.048 -0.189 0.000 1.155 66 H CB 0.364 29.953 29.762 -0.289 0.000 1.394 66 H HN 0.383 nan 8.280 nan 0.000 0.570 67 G N 2.010 110.722 108.800 -0.146 0.000 2.168 67 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.257 67 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.257 67 G C -0.206 174.506 174.900 -0.313 0.000 0.997 67 G CA 0.527 45.497 45.100 -0.216 0.000 0.708 67 G HN 0.443 nan 8.290 nan 0.000 0.520 68 D N 0.212 120.354 120.400 -0.429 0.000 2.256 68 D HA 0.555 5.193 4.640 -0.003 0.000 0.250 68 D C 1.551 177.304 176.300 -0.911 0.000 1.093 68 D CA 0.481 54.191 54.000 -0.484 0.000 0.882 68 D CB 0.951 41.555 40.800 -0.327 0.000 1.185 68 D HN 0.267 nan 8.370 nan 0.000 0.437 69 T N 0.040 114.284 114.554 -0.518 0.000 3.145 69 T HA 0.225 4.573 4.350 -0.003 0.000 0.281 69 T C 0.425 175.192 174.700 0.111 0.000 1.003 69 T CA -0.645 61.159 62.100 -0.493 0.000 0.901 69 T CB -0.544 68.107 68.868 -0.361 0.000 1.112 69 T HN 0.250 nan 8.240 nan 0.000 0.535 70 N N 1.698 120.585 118.700 0.311 0.000 2.414 70 N HA 0.398 5.136 4.740 -0.003 0.000 0.256 70 N C 1.426 177.220 175.510 0.473 0.000 1.029 70 N CA -0.630 52.630 53.050 0.350 0.000 0.948 70 N CB 0.754 39.361 38.487 0.199 0.000 1.102 70 N HN 0.411 nan 8.380 nan 0.000 0.496 71 I N 1.476 122.225 120.570 0.297 0.000 2.700 71 I HA -0.182 3.986 4.170 -0.003 0.000 0.261 71 I C 2.193 178.291 176.117 -0.033 0.000 1.219 71 I CA 0.781 62.103 61.300 0.037 0.000 1.463 71 I CB -0.129 37.926 38.000 0.092 0.000 1.092 71 I HN 0.572 nan 8.210 nan 0.000 0.452 72 R N 1.336 121.863 120.500 0.044 0.000 2.112 72 R HA -0.296 4.042 4.340 -0.003 0.000 0.242 72 R C 2.291 178.600 176.300 0.015 0.000 1.137 72 R CA 2.570 58.668 56.100 -0.004 0.000 0.944 72 R CB -0.796 29.519 30.300 0.025 0.000 0.857 72 R HN 0.501 nan 8.270 nan 0.000 0.435 73 F N 1.177 121.119 119.950 -0.013 0.000 2.154 73 F HA -0.205 4.320 4.527 -0.003 0.000 0.301 73 F C 1.782 177.558 175.800 -0.041 0.000 1.087 73 F CA 1.676 59.698 58.000 0.036 0.000 1.274 73 F CB -0.116 38.996 39.000 0.186 0.000 1.009 73 F HN 0.046 nan 8.300 nan 0.000 0.485 74 L N -0.440 120.654 121.223 -0.215 0.000 2.044 74 L HA -0.200 4.138 4.340 -0.003 0.000 0.205 74 L C 2.487 179.172 176.870 -0.307 0.000 1.075 74 L CA 0.979 55.608 54.840 -0.352 0.000 0.747 74 L CB -0.845 40.898 42.059 -0.527 0.000 0.903 74 L HN 0.173 nan 8.230 nan 0.000 0.435 75 L N -0.369 120.671 121.223 -0.304 0.000 2.043 75 L HA -0.292 4.046 4.340 -0.003 0.000 0.212 75 L C 2.556 179.252 176.870 -0.290 0.000 1.075 75 L CA 1.498 56.136 54.840 -0.337 0.000 0.752 75 L CB -0.657 41.238 42.059 -0.273 0.000 0.891 75 L HN 0.388 nan 8.230 nan 0.000 0.432 76 Q N -1.129 118.484 119.800 -0.311 0.000 2.500 76 Q HA -0.166 4.172 4.340 -0.003 0.000 0.213 76 Q C 0.958 176.589 176.000 -0.615 0.000 0.974 76 Q CA 0.930 56.484 55.803 -0.416 0.000 0.918 76 Q CB -0.024 28.451 28.738 -0.439 0.000 0.980 76 Q HN 0.639 nan 8.270 nan 0.000 0.505 77 H N -0.978 117.878 119.070 -0.356 0.000 2.784 77 H HA 0.309 4.863 4.556 -0.003 0.000 0.273 77 H C -0.425 174.787 175.328 -0.193 0.000 1.112 77 H CA -0.263 55.605 56.048 -0.301 0.000 1.162 77 H CB 0.711 30.232 29.762 -0.401 0.000 1.586 77 H HN 0.039 nan 8.280 nan 0.000 0.548 78 R N 0.399 120.834 120.500 -0.110 0.000 3.515 78 R HA -0.144 4.194 4.340 -0.003 0.000 0.292 78 R C -0.777 175.548 176.300 0.041 0.000 1.148 78 R CA 0.210 56.300 56.100 -0.017 0.000 0.786 78 R CB -2.116 28.199 30.300 0.026 0.000 1.327 78 R HN 0.210 nan 8.270 nan 0.000 0.454 79 N N 0.581 119.218 118.700 -0.105 0.000 2.443 79 N HA 0.169 4.907 4.740 -0.003 0.000 0.269 79 N C 0.074 175.491 175.510 -0.155 0.000 0.985 79 N CA -0.446 52.578 53.050 -0.043 0.000 0.921 79 N CB 0.769 39.209 38.487 -0.077 0.000 1.195 79 N HN 0.239 nan 8.380 nan 0.000 0.492 80 H N 3.756 122.846 119.070 0.032 0.000 2.594 80 H HA 0.119 4.673 4.556 -0.003 0.000 0.279 80 H C 1.600 176.985 175.328 0.095 0.000 1.042 80 H CA 0.074 56.157 56.048 0.059 0.000 1.177 80 H CB 1.255 31.043 29.762 0.044 0.000 1.524 80 H HN 0.642 nan 8.280 nan 0.000 0.537 81 I N -2.348 118.310 120.570 0.147 0.000 2.700 81 I HA -0.144 4.024 4.170 -0.003 0.000 0.261 81 I C 1.074 177.207 176.117 0.026 0.000 1.219 81 I CA 1.275 62.605 61.300 0.049 0.000 1.463 81 I CB -0.272 37.686 38.000 -0.070 0.000 1.092 81 I HN 0.046 nan 8.210 nan 0.000 0.452 82 W N 1.471 122.872 121.300 0.169 0.000 3.220 82 W HA 0.180 4.838 4.660 -0.004 0.000 0.328 82 W C 1.694 178.468 176.519 0.425 0.000 1.205 82 W CA -0.277 57.257 57.345 0.315 0.000 1.773 82 W CB -0.029 29.516 29.460 0.143 0.000 1.086 82 W HN 0.065 nan 8.180 nan 0.000 0.622 83 D N 1.006 121.683 120.400 0.462 0.000 2.133 83 D HA -0.235 4.403 4.640 -0.003 0.000 0.192 83 D C 1.711 178.269 176.300 0.431 0.000 1.001 83 D CA 1.760 56.012 54.000 0.420 0.000 0.844 83 D CB -0.205 40.779 40.800 0.306 0.000 0.944 83 D HN 0.310 nan 8.370 nan 0.000 0.447 84 E N -0.482 119.920 120.200 0.336 0.000 2.077 84 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 84 E C 2.209 178.934 176.600 0.207 0.000 0.989 84 E CA 0.612 57.119 56.400 0.179 0.000 0.800 84 E CB -0.197 29.437 29.700 -0.110 0.000 0.746 84 E HN 0.511 nan 8.360 nan 0.000 0.452 85 W N 0.196 121.710 121.300 0.357 0.000 2.465 85 W HA 0.037 4.696 4.660 -0.003 0.000 0.268 85 W C 2.218 178.914 176.519 0.295 0.000 1.242 85 W CA 0.733 58.272 57.345 0.324 0.000 1.248 85 W CB -0.079 29.587 29.460 0.344 0.000 1.118 85 W HN 0.136 nan 8.180 nan 0.000 0.587 86 A N -0.178 122.961 122.820 0.531 0.000 1.887 86 A HA -0.098 4.220 4.320 -0.003 0.000 0.212 86 A C 1.689 179.383 177.584 0.183 0.000 1.198 86 A CA 0.693 53.003 52.037 0.455 0.000 0.628 86 A CB -1.307 18.063 19.000 0.616 0.000 0.847 86 A HN 0.153 nan 8.150 nan 0.000 0.449 87 F N 1.300 121.105 119.950 -0.242 0.000 2.120 87 F HA -0.206 4.319 4.527 -0.002 0.000 0.300 87 F C 2.185 177.751 175.800 -0.390 0.000 1.095 87 F CA 2.231 59.767 58.000 -0.773 0.000 1.249 87 F CB -0.108 38.533 39.000 -0.599 0.000 0.995 87 F HN 0.391 nan 8.300 nan 0.000 0.480 88 E N 0.167 120.309 120.200 -0.097 0.000 2.110 88 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 88 E C 1.867 178.416 176.600 -0.086 0.000 0.988 88 E CA 1.108 57.495 56.400 -0.021 0.000 0.804 88 E CB 0.011 29.842 29.700 0.218 0.000 0.745 88 E HN 0.304 nan 8.360 nan 0.000 0.458 89 K N -0.016 120.400 120.400 0.028 0.000 2.305 89 K HA -0.074 4.244 4.320 -0.003 0.000 0.199 89 K C 1.720 178.389 176.600 0.116 0.000 1.047 89 K CA 0.550 56.897 56.287 0.101 0.000 0.976 89 K CB -0.294 32.330 32.500 0.207 0.000 0.765 89 K HN 0.450 nan 8.250 nan 0.000 0.474 90 W N 0.783 121.934 121.300 -0.248 0.000 2.539 90 W HA -0.021 4.639 4.660 -0.000 0.000 0.281 90 W C 0.996 177.132 176.519 -0.638 0.000 1.220 90 W CA 0.273 57.322 57.345 -0.493 0.000 1.332 90 W CB -0.121 28.936 29.460 -0.672 0.000 1.095 90 W HN -0.276 nan 8.180 nan 0.000 0.571 91 V N 2.197 121.404 119.914 -1.178 0.000 3.141 91 V HA -0.182 3.936 4.120 -0.003 0.000 0.265 91 V C 1.920 177.525 176.094 -0.815 0.000 1.126 91 V CA 1.804 63.139 62.300 -1.607 0.000 1.141 91 V CB -0.713 30.128 31.823 -1.637 0.000 0.743 91 V HN -0.061 nan 8.190 nan 0.000 0.492 92 K N 0.565 120.687 120.400 -0.464 0.000 2.374 92 K HA 0.117 4.435 4.320 -0.003 0.000 0.196 92 K C 1.014 177.520 176.600 -0.157 0.000 1.023 92 K CA 0.256 56.410 56.287 -0.222 0.000 1.103 92 K CB 0.106 32.541 32.500 -0.108 0.000 0.848 92 K HN 0.603 nan 8.250 nan 0.000 0.528 93 S N -0.930 114.642 115.700 -0.215 0.000 2.745 93 S HA 0.218 4.686 4.470 -0.003 0.000 0.292 93 S C 0.499 175.031 174.600 -0.113 0.000 1.127 93 S CA -0.518 57.635 58.200 -0.079 0.000 1.007 93 S CB 1.014 64.282 63.200 0.113 0.000 1.165 93 S HN 0.148 nan 8.310 nan 0.000 0.544 94 D N -0.008 120.381 120.400 -0.018 0.000 2.249 94 D HA -0.024 4.614 4.640 -0.003 0.000 0.205 94 D C 1.321 177.566 176.300 -0.092 0.000 0.962 94 D CA 0.644 54.632 54.000 -0.021 0.000 0.860 94 D CB -0.304 40.528 40.800 0.053 0.000 0.955 94 D HN 0.769 nan 8.370 nan 0.000 0.505 95 E N -0.573 119.606 120.200 -0.035 0.000 2.427 95 E HA -0.109 4.240 4.350 -0.003 0.000 0.196 95 E C -0.205 176.133 176.600 -0.437 0.000 1.028 95 E CA -0.173 56.232 56.400 0.008 0.000 0.864 95 E CB 0.103 30.074 29.700 0.452 0.000 0.813 95 E HN 0.139 nan 8.360 nan 0.000 0.514 96 Y N 0.862 120.619 120.300 -0.905 0.000 2.393 96 Y HA 0.047 4.594 4.550 -0.004 0.000 0.338 96 Y C -0.426 174.970 175.900 -0.840 0.000 1.029 96 Y CA -0.101 57.337 58.100 -1.104 0.000 1.239 96 Y CB 0.423 38.138 38.460 -1.241 0.000 1.170 96 Y HN 0.020 nan 8.280 nan 0.000 0.515 97 H N 5.023 123.680 119.070 -0.690 0.000 2.624 97 H HA 0.386 4.940 4.556 -0.004 0.000 0.233 97 H C 0.245 175.259 175.328 -0.524 0.000 1.376 97 H CA 0.034 55.800 56.048 -0.470 0.000 1.137 97 H CB 0.288 29.938 29.762 -0.187 0.000 1.867 97 H HN 0.833 nan 8.280 nan 0.000 0.547 98 G N 0.701 108.996 108.800 -0.841 0.000 3.105 98 G HA2 0.459 4.418 3.960 -0.003 0.000 0.277 98 G HA3 0.459 4.418 3.960 -0.003 0.000 0.277 98 G C -2.421 172.345 174.900 -0.223 0.000 1.375 98 G CA -1.514 43.326 45.100 -0.434 0.000 0.962 98 G HN -0.034 nan 8.290 nan 0.000 0.541 99 P HA 0.100 nan 4.420 nan 0.000 0.269 99 P C 0.091 177.496 177.300 0.175 0.000 1.205 99 P CA -0.138 63.027 63.100 0.108 0.000 0.780 99 P CB 0.731 32.541 31.700 0.182 0.000 0.858 100 D N 1.871 122.359 120.400 0.148 0.000 2.078 100 D HA -0.106 4.532 4.640 -0.003 0.000 0.193 100 D C 1.111 177.507 176.300 0.159 0.000 0.990 100 D CA 1.054 55.131 54.000 0.127 0.000 0.827 100 D CB -0.528 40.315 40.800 0.072 0.000 0.975 100 D HN 0.600 nan 8.370 nan 0.000 0.451 101 M N 0.426 120.131 119.600 0.174 0.000 2.405 101 M HA -0.177 4.301 4.480 -0.003 0.000 0.181 101 M C -1.177 175.211 176.300 0.145 0.000 0.878 101 M CA 0.514 55.931 55.300 0.195 0.000 0.537 101 M CB -2.262 30.640 32.600 0.502 0.000 1.090 101 M HN -0.193 nan 8.290 nan 0.000 0.874 102 T N 1.967 116.549 114.554 0.047 0.000 2.870 102 T HA 0.282 4.631 4.350 -0.003 0.000 0.300 102 T C 0.342 175.028 174.700 -0.022 0.000 0.989 102 T CA 0.392 62.504 62.100 0.019 0.000 1.139 102 T CB 0.707 69.568 68.868 -0.013 0.000 0.920 102 T HN 0.628 nan 8.240 nan 0.000 0.537 103 D N 1.355 121.729 120.400 -0.043 0.000 2.890 103 D HA -0.195 4.443 4.640 -0.003 0.000 0.226 103 D C 0.758 176.925 176.300 -0.222 0.000 1.207 103 D CA 0.479 54.364 54.000 -0.192 0.000 0.764 103 D CB -1.187 39.508 40.800 -0.175 0.000 0.948 103 D HN 0.726 nan 8.370 nan 0.000 0.404 104 F N -1.564 118.342 119.950 -0.075 0.000 2.373 104 F HA 0.038 4.563 4.527 -0.004 0.000 0.300 104 F C 2.025 177.741 175.800 -0.141 0.000 1.080 104 F CA 0.756 58.727 58.000 -0.048 0.000 1.417 104 F CB -0.424 38.666 39.000 0.149 0.000 1.070 104 F HN 0.154 nan 8.300 nan 0.000 0.546 105 G N -0.642 107.683 108.800 -0.791 0.000 2.430 105 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.216 105 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.216 105 G C 1.327 176.074 174.900 -0.256 0.000 1.146 105 G CA 0.848 45.611 45.100 -0.562 0.000 0.793 105 G HN 0.530 nan 8.290 nan 0.000 0.537 106 H N 0.271 119.165 119.070 -0.293 0.000 2.317 106 H HA 0.184 4.739 4.556 -0.002 0.000 0.304 106 H C 2.464 177.706 175.328 -0.144 0.000 1.067 106 H CA 1.093 57.031 56.048 -0.184 0.000 1.352 106 H CB -0.068 29.606 29.762 -0.147 0.000 1.398 106 H HN 0.146 nan 8.280 nan 0.000 0.510 107 R N 0.176 120.554 120.500 -0.203 0.000 2.328 107 R HA -0.095 4.243 4.340 -0.003 0.000 0.207 107 R C 2.174 178.434 176.300 -0.068 0.000 1.056 107 R CA 0.702 56.619 56.100 -0.304 0.000 1.016 107 R CB -0.142 29.763 30.300 -0.657 0.000 0.872 107 R HN 0.299 nan 8.270 nan 0.000 0.471 108 S N 0.600 116.316 115.700 0.027 0.000 2.398 108 S HA -0.212 4.256 4.470 -0.003 0.000 0.220 108 S C 0.898 175.576 174.600 0.130 0.000 1.038 108 S CA 1.304 59.593 58.200 0.149 0.000 1.080 108 S CB -0.032 63.129 63.200 -0.065 0.000 1.039 108 S HN 0.233 nan 8.310 nan 0.000 0.419 109 Q N 1.297 121.113 119.800 0.027 0.000 2.673 109 Q HA 0.353 4.691 4.340 -0.003 0.000 0.224 109 Q C -0.129 175.862 176.000 -0.016 0.000 1.226 109 Q CA -0.027 55.797 55.803 0.035 0.000 1.019 109 Q CB 0.341 29.099 28.738 0.032 0.000 1.312 109 Q HN 0.298 nan 8.270 nan 0.000 0.566 110 K N 0.591 121.002 120.400 0.018 0.000 3.340 110 K HA 0.168 4.486 4.320 -0.003 0.000 0.291 110 K C -0.575 176.053 176.600 0.047 0.000 1.512 110 K CA -0.116 56.166 56.287 -0.008 0.000 1.268 110 K CB -0.355 32.102 32.500 -0.071 0.000 2.947 110 K HN 0.615 nan 8.250 nan 0.000 0.848 111 D N 3.961 124.405 120.400 0.074 0.000 2.383 111 D HA 0.093 4.731 4.640 -0.003 0.000 0.252 111 D C -2.114 174.268 176.300 0.136 0.000 1.166 111 D CA -1.233 52.824 54.000 0.095 0.000 0.879 111 D CB 1.344 42.200 40.800 0.093 0.000 1.164 111 D HN -0.052 nan 8.370 nan 0.000 0.462 112 P HA -0.089 nan 4.420 nan 0.000 0.236 112 P C 0.994 178.350 177.300 0.093 0.000 1.172 112 P CA 0.706 63.858 63.100 0.087 0.000 0.759 112 P CB 0.338 32.070 31.700 0.053 0.000 0.843 113 E N -0.341 119.931 120.200 0.120 0.000 2.008 113 E HA -0.164 4.185 4.350 -0.003 0.000 0.191 113 E C 1.641 178.341 176.600 0.166 0.000 0.986 113 E CA 1.061 57.536 56.400 0.125 0.000 0.807 113 E CB -1.057 28.717 29.700 0.123 0.000 0.766 113 E HN 0.198 nan 8.360 nan 0.000 0.450 114 F N 0.784 120.782 119.950 0.081 0.000 2.216 114 F HA 0.026 4.552 4.527 -0.001 0.000 0.300 114 F C 1.830 177.729 175.800 0.166 0.000 1.085 114 F CA 1.474 59.541 58.000 0.110 0.000 1.326 114 F CB -0.461 38.592 39.000 0.089 0.000 1.027 114 F HN 0.105 nan 8.300 nan 0.000 0.497 115 A N 0.225 123.009 122.820 -0.059 0.000 2.225 115 A HA 0.113 4.431 4.320 -0.003 0.000 0.215 115 A C 2.191 179.826 177.584 0.086 0.000 1.164 115 A CA 1.322 53.340 52.037 -0.032 0.000 0.710 115 A CB -1.266 17.834 19.000 0.166 0.000 0.780 115 A HN 0.559 nan 8.150 nan 0.000 0.473 116 A N -1.301 121.521 122.820 0.004 0.000 2.014 116 A HA 0.299 4.618 4.320 -0.003 0.000 0.210 116 A C 2.029 179.604 177.584 -0.015 0.000 1.188 116 A CA 0.969 53.014 52.037 0.012 0.000 0.731 116 A CB -0.314 18.691 19.000 0.008 0.000 0.858 116 A HN 0.239 nan 8.150 nan 0.000 0.464 117 V N -0.905 118.976 119.914 -0.055 0.000 2.283 117 V HA -0.240 3.879 4.120 -0.003 0.000 0.243 117 V C 2.342 178.399 176.094 -0.062 0.000 1.039 117 V CA 2.127 64.410 62.300 -0.028 0.000 1.016 117 V CB -0.888 30.960 31.823 0.042 0.000 0.650 117 V HN 0.743 nan 8.190 nan 0.000 0.449 118 Y N 1.102 121.163 120.300 -0.399 0.000 2.128 118 Y HA -0.321 4.227 4.550 -0.003 0.000 0.284 118 Y C 2.485 178.175 175.900 -0.349 0.000 1.154 118 Y CA 2.312 60.161 58.100 -0.417 0.000 1.149 118 Y CB -0.687 37.291 38.460 -0.803 0.000 0.976 118 Y HN 0.439 nan 8.280 nan 0.000 0.505 119 H N -0.781 117.989 119.070 -0.499 0.000 2.422 119 H HA -0.112 4.442 4.556 -0.003 0.000 0.298 119 H C 2.050 177.162 175.328 -0.361 0.000 1.098 119 H CA 1.698 57.435 56.048 -0.518 0.000 1.315 119 H CB 0.045 29.656 29.762 -0.252 0.000 1.382 119 H HN 0.464 nan 8.280 nan 0.000 0.523 120 E N 0.559 120.688 120.200 -0.118 0.000 2.122 120 E HA -0.107 4.241 4.350 -0.003 0.000 0.190 120 E C 1.771 178.354 176.600 -0.028 0.000 0.977 120 E CA 0.851 57.217 56.400 -0.057 0.000 0.820 120 E CB 0.079 29.771 29.700 -0.013 0.000 0.770 120 E HN 0.314 nan 8.360 nan 0.000 0.462 121 E N 0.124 120.316 120.200 -0.012 0.000 2.085 121 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 121 E C 1.936 178.627 176.600 0.151 0.000 0.994 121 E CA 1.422 57.926 56.400 0.174 0.000 0.801 121 E CB -0.372 29.540 29.700 0.352 0.000 0.743 121 E HN 0.354 nan 8.360 nan 0.000 0.453 122 M N 0.476 119.866 119.600 -0.351 0.000 2.254 122 M HA 0.021 4.500 4.480 -0.003 0.000 0.265 122 M C 1.903 178.150 176.300 -0.088 0.000 1.066 122 M CA 1.408 56.411 55.300 -0.494 0.000 1.123 122 M CB -0.097 31.840 32.600 -1.105 0.000 1.388 122 M HN 0.025 nan 8.290 nan 0.000 0.425 123 A N -0.509 122.256 122.820 -0.091 0.000 2.067 123 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 123 A C 2.108 179.715 177.584 0.039 0.000 1.156 123 A CA 1.232 53.261 52.037 -0.013 0.000 0.683 123 A CB -0.436 18.542 19.000 -0.037 0.000 0.808 123 A HN 0.555 nan 8.150 nan 0.000 0.455 124 K N -1.564 118.883 120.400 0.078 0.000 2.044 124 K HA 0.048 4.366 4.320 -0.003 0.000 0.204 124 K C 1.716 178.342 176.600 0.044 0.000 1.045 124 K CA 0.979 57.307 56.287 0.067 0.000 0.951 124 K CB -0.356 32.208 32.500 0.107 0.000 0.738 124 K HN 0.385 nan 8.250 nan 0.000 0.443 125 F N 3.473 123.421 119.950 -0.003 0.000 2.032 125 F HA -0.365 4.161 4.527 -0.002 0.000 0.297 125 F C 1.603 177.399 175.800 -0.007 0.000 1.125 125 F CA 2.076 60.051 58.000 -0.042 0.000 1.202 125 F CB -0.430 38.671 39.000 0.170 0.000 0.958 125 F HN 0.077 nan 8.300 nan 0.000 0.491 126 D N -0.196 120.223 120.400 0.031 0.000 2.158 126 D HA -0.224 4.414 4.640 -0.003 0.000 0.197 126 D C 1.866 178.087 176.300 -0.131 0.000 0.995 126 D CA 1.851 55.809 54.000 -0.070 0.000 0.846 126 D CB -0.600 40.256 40.800 0.093 0.000 0.941 126 D HN 0.579 nan 8.370 nan 0.000 0.456 127 D N -0.614 119.741 120.400 -0.074 0.000 2.183 127 D HA -0.025 4.613 4.640 -0.003 0.000 0.205 127 D C 2.070 178.352 176.300 -0.031 0.000 0.962 127 D CA 0.395 54.387 54.000 -0.013 0.000 0.849 127 D CB 0.262 41.090 40.800 0.047 0.000 0.978 127 D HN -0.096 nan 8.370 nan 0.000 0.488 128 R N -0.152 120.234 120.500 -0.190 0.000 2.082 128 R HA -0.115 4.224 4.340 -0.003 0.000 0.234 128 R C 2.249 178.449 176.300 -0.167 0.000 1.136 128 R CA 1.500 57.408 56.100 -0.320 0.000 0.935 128 R CB -0.635 29.143 30.300 -0.871 0.000 0.842 128 R HN 0.073 nan 8.270 nan 0.000 0.430 129 V N 1.049 120.850 119.914 -0.188 0.000 2.380 129 V HA -0.289 3.830 4.120 -0.003 0.000 0.251 129 V C 2.252 178.259 176.094 -0.145 0.000 1.063 129 V CA 1.882 64.108 62.300 -0.123 0.000 1.055 129 V CB -0.429 31.178 31.823 -0.359 0.000 0.657 129 V HN 0.362 nan 8.190 nan 0.000 0.455 130 L N -1.101 119.977 121.223 -0.242 0.000 2.141 130 L HA -0.161 4.178 4.340 -0.003 0.000 0.209 130 L C 2.095 178.677 176.870 -0.480 0.000 1.094 130 L CA 1.749 56.342 54.840 -0.412 0.000 0.763 130 L CB -0.317 41.364 42.059 -0.631 0.000 0.908 130 L HN 0.498 nan 8.230 nan 0.000 0.437 131 H N -3.758 115.277 119.070 -0.058 0.000 3.170 131 H HA 0.153 4.707 4.556 -0.003 0.000 0.264 131 H C -0.284 175.029 175.328 -0.026 0.000 1.113 131 H CA -0.301 55.721 56.048 -0.043 0.000 1.194 131 H CB 0.658 30.386 29.762 -0.055 0.000 1.553 131 H HN -0.027 nan 8.280 nan 0.000 0.538 132 D N 0.700 121.145 120.400 0.074 0.000 2.462 132 D HA 0.050 4.688 4.640 -0.003 0.000 0.249 132 D C 0.191 176.554 176.300 0.104 0.000 1.117 132 D CA -0.293 53.756 54.000 0.082 0.000 0.900 132 D CB 0.594 41.427 40.800 0.055 0.000 1.039 132 D HN 0.019 nan 8.370 nan 0.000 0.516 133 D N 2.435 122.877 120.400 0.070 0.000 2.149 133 D HA -0.202 4.437 4.640 -0.003 0.000 0.194 133 D C 1.819 178.153 176.300 0.056 0.000 1.001 133 D CA 1.605 55.636 54.000 0.051 0.000 0.849 133 D CB -0.008 40.814 40.800 0.037 0.000 0.939 133 D HN 0.546 nan 8.370 nan 0.000 0.449 134 A N -0.134 122.732 122.820 0.077 0.000 1.930 134 A HA -0.134 4.185 4.320 -0.003 0.000 0.217 134 A C 2.105 179.747 177.584 0.098 0.000 1.175 134 A CA 0.908 52.989 52.037 0.073 0.000 0.627 134 A CB -0.860 18.192 19.000 0.088 0.000 0.815 134 A HN 0.247 nan 8.150 nan 0.000 0.443 135 F N 0.776 120.735 119.950 0.015 0.000 2.163 135 F HA 0.042 4.567 4.527 -0.003 0.000 0.297 135 F C 2.534 178.349 175.800 0.024 0.000 1.094 135 F CA 0.989 59.023 58.000 0.056 0.000 1.290 135 F CB -0.367 38.633 39.000 0.001 0.000 1.017 135 F HN 0.244 nan 8.300 nan 0.000 0.483 136 A N 0.445 123.319 122.820 0.089 0.000 1.908 136 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 136 A C 2.401 179.945 177.584 -0.067 0.000 1.181 136 A CA 1.944 53.973 52.037 -0.013 0.000 0.627 136 A CB -1.583 17.426 19.000 0.015 0.000 0.818 136 A HN 0.483 nan 8.150 nan 0.000 0.445 137 A N -0.723 122.059 122.820 -0.063 0.000 1.933 137 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 137 A C 2.151 179.636 177.584 -0.166 0.000 1.175 137 A CA 2.019 54.007 52.037 -0.083 0.000 0.628 137 A CB -0.362 18.602 19.000 -0.059 0.000 0.814 137 A HN 0.554 nan 8.150 nan 0.000 0.444 138 K N -2.208 118.018 120.400 -0.291 0.000 2.067 138 K HA -0.039 4.279 4.320 -0.003 0.000 0.203 138 K C 1.393 177.590 176.600 -0.672 0.000 1.048 138 K CA 1.424 57.380 56.287 -0.552 0.000 0.954 138 K CB -0.096 31.936 32.500 -0.780 0.000 0.737 138 K HN 0.569 nan 8.250 nan 0.000 0.444 139 Y N -1.626 118.490 120.300 -0.306 0.000 2.483 139 Y HA 0.264 4.812 4.550 -0.004 0.000 0.258 139 Y C 1.985 177.888 175.900 0.004 0.000 1.083 139 Y CA 0.152 58.154 58.100 -0.164 0.000 1.283 139 Y CB 0.038 38.319 38.460 -0.297 0.000 1.178 139 Y HN 0.105 nan 8.280 nan 0.000 0.515 140 G N -0.378 108.440 108.800 0.029 0.000 2.471 140 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.219 140 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.219 140 G C 0.107 175.094 174.900 0.145 0.000 1.125 140 G CA 0.604 45.753 45.100 0.081 0.000 0.775 140 G HN 0.159 nan 8.290 nan 0.000 0.548 141 D N 0.090 120.539 120.400 0.083 0.000 2.313 141 D HA 0.275 4.913 4.640 -0.003 0.000 0.239 141 D C 1.467 177.813 176.300 0.077 0.000 1.142 141 D CA -0.382 53.654 54.000 0.061 0.000 0.847 141 D CB 1.100 41.888 40.800 -0.020 0.000 1.082 141 D HN 0.012 nan 8.370 nan 0.000 0.480 142 L N 3.071 124.352 121.223 0.097 0.000 2.341 142 L HA 0.168 4.506 4.340 -0.003 0.000 0.214 142 L C 1.851 178.704 176.870 -0.030 0.000 1.115 142 L CA 0.604 55.499 54.840 0.091 0.000 0.820 142 L CB -0.450 41.696 42.059 0.145 0.000 0.944 142 L HN 0.753 nan 8.230 nan 0.000 0.452 143 G N 0.606 109.339 108.800 -0.112 0.000 3.226 143 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.270 143 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.270 143 G C 0.071 174.814 174.900 -0.261 0.000 1.592 143 G CA -0.211 44.784 45.100 -0.174 0.000 1.055 143 G HN 0.083 nan 8.290 nan 0.000 0.582 144 L N 2.504 123.571 121.223 -0.261 0.000 2.422 144 L HA 0.550 4.889 4.340 -0.003 0.000 0.256 144 L C 0.814 177.460 176.870 -0.373 0.000 1.202 144 L CA -0.536 54.109 54.840 -0.326 0.000 1.119 144 L CB 0.390 42.268 42.059 -0.302 0.000 1.383 144 L HN 0.656 nan 8.230 nan 0.000 0.411 145 V N -2.745 116.889 119.914 -0.467 0.000 3.182 145 V HA 0.383 4.501 4.120 -0.003 0.000 0.311 145 V C 0.994 176.633 176.094 -0.758 0.000 1.221 145 V CA -0.748 61.164 62.300 -0.647 0.000 1.060 145 V CB 0.851 32.252 31.823 -0.703 0.000 1.164 145 V HN 0.278 nan 8.190 nan 0.000 0.466 146 Y N 1.550 121.383 120.300 -0.779 0.000 2.181 146 Y HA -0.084 4.465 4.550 -0.003 0.000 0.284 146 Y C 2.627 177.871 175.900 -1.093 0.000 1.179 146 Y CA 2.565 59.963 58.100 -1.170 0.000 1.179 146 Y CB -1.128 35.998 38.460 -2.224 0.000 0.973 146 Y HN 0.842 nan 8.280 nan 0.000 0.519 147 G N -0.514 107.808 108.800 -0.795 0.000 2.446 147 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.217 147 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.217 147 G C 1.843 176.547 174.900 -0.327 0.000 1.168 147 G CA 1.619 46.389 45.100 -0.550 0.000 0.771 147 G HN 0.506 nan 8.290 nan 0.000 0.551 148 S N 0.212 115.705 115.700 -0.345 0.000 2.371 148 S HA -0.089 4.379 4.470 -0.003 0.000 0.224 148 S C 2.217 176.789 174.600 -0.048 0.000 1.029 148 S CA 1.464 59.537 58.200 -0.212 0.000 0.978 148 S CB -0.354 62.678 63.200 -0.281 0.000 0.833 148 S HN 0.462 nan 8.310 nan 0.000 0.466 149 Q N 0.041 119.818 119.800 -0.037 0.000 2.079 149 Q HA -0.002 4.336 4.340 -0.003 0.000 0.200 149 Q C 1.767 178.098 176.000 0.552 0.000 0.974 149 Q CA 1.629 57.595 55.803 0.271 0.000 0.840 149 Q CB -0.249 28.641 28.738 0.252 0.000 0.898 149 Q HN 0.658 nan 8.270 nan 0.000 0.430 150 W N 0.171 121.565 121.300 0.156 0.000 2.418 150 W HA 0.033 4.691 4.660 -0.003 0.000 0.292 150 W C 1.561 178.147 176.519 0.111 0.000 1.213 150 W CA 0.726 58.174 57.345 0.172 0.000 1.283 150 W CB 0.014 29.577 29.460 0.172 0.000 1.119 150 W HN 0.079 nan 8.180 nan 0.000 0.542 151 R N -1.475 119.182 120.500 0.261 0.000 2.487 151 R HA 0.408 4.746 4.340 -0.003 0.000 0.272 151 R C 0.246 176.579 176.300 0.055 0.000 0.928 151 R CA 0.553 56.704 56.100 0.086 0.000 1.077 151 R CB 0.736 30.994 30.300 -0.070 0.000 1.265 151 R HN -0.096 nan 8.270 nan 0.000 0.537 152 A N 0.729 123.609 122.820 0.100 0.000 3.448 152 A HA 0.118 4.437 4.320 -0.003 0.000 0.232 152 A C -1.197 176.486 177.584 0.166 0.000 1.018 152 A CA -0.579 51.505 52.037 0.079 0.000 0.996 152 A CB 0.018 19.004 19.000 -0.023 0.000 1.283 152 A HN 0.314 nan 8.150 nan 0.000 0.586 153 W N 4.846 126.184 121.300 0.064 0.000 2.303 153 W HA 0.257 4.916 4.660 -0.002 0.000 0.318 153 W C -0.570 176.027 176.519 0.130 0.000 1.362 153 W CA 0.599 58.014 57.345 0.117 0.000 1.234 153 W CB 0.482 29.974 29.460 0.053 0.000 1.248 153 W HN 0.707 nan 8.180 nan 0.000 0.546 154 H N 3.104 122.059 119.070 -0.191 0.000 2.742 154 H HA 0.222 4.776 4.556 -0.003 0.000 0.302 154 H C 0.397 175.749 175.328 0.041 0.000 1.069 154 H CA -0.450 55.547 56.048 -0.085 0.000 1.446 154 H CB -0.167 29.493 29.762 -0.171 0.000 1.462 154 H HN 0.208 nan 8.280 nan 0.000 0.499 155 T N -0.246 114.384 114.554 0.128 0.000 2.902 155 T HA 0.168 4.516 4.350 -0.003 0.000 0.280 155 T C 1.527 176.253 174.700 0.045 0.000 0.992 155 T CA -0.201 61.962 62.100 0.105 0.000 1.015 155 T CB 1.088 70.021 68.868 0.109 0.000 1.044 155 T HN 0.632 nan 8.240 nan 0.000 0.520 156 S N 0.826 116.547 115.700 0.035 0.000 2.419 156 S HA -0.123 4.345 4.470 -0.003 0.000 0.235 156 S C 1.307 175.919 174.600 0.021 0.000 1.019 156 S CA 0.704 58.915 58.200 0.018 0.000 0.982 156 S CB -0.683 62.528 63.200 0.018 0.000 0.789 156 S HN 0.817 nan 8.310 nan 0.000 0.490 157 K N 1.054 121.471 120.400 0.028 0.000 2.504 157 K HA 0.321 4.639 4.320 -0.003 0.000 0.199 157 K C 1.258 177.873 176.600 0.025 0.000 1.028 157 K CA 0.289 56.590 56.287 0.023 0.000 1.164 157 K CB -0.417 32.097 32.500 0.023 0.000 0.877 157 K HN 0.523 nan 8.250 nan 0.000 0.508 158 G N 1.752 110.570 108.800 0.030 0.000 2.196 158 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.268 158 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.268 158 G C 0.126 175.047 174.900 0.036 0.000 0.975 158 G CA 0.757 45.875 45.100 0.030 0.000 0.648 158 G HN 0.449 nan 8.290 nan 0.000 0.538 159 D N -0.718 119.709 120.400 0.045 0.000 2.469 159 D HA 0.720 5.359 4.640 -0.003 0.000 0.278 159 D C 0.333 176.679 176.300 0.076 0.000 1.231 159 D CA 0.525 54.554 54.000 0.049 0.000 1.075 159 D CB 1.123 41.949 40.800 0.043 0.000 1.121 159 D HN 0.031 nan 8.370 nan 0.000 0.571 160 T N -0.073 114.528 114.554 0.078 0.000 2.993 160 T HA 0.549 4.897 4.350 -0.003 0.000 0.312 160 T C -0.965 173.801 174.700 0.109 0.000 1.115 160 T CA -0.479 61.684 62.100 0.104 0.000 1.027 160 T CB 0.461 69.365 68.868 0.059 0.000 1.116 160 T HN 0.189 nan 8.240 nan 0.000 0.464 161 I N 2.852 123.522 120.570 0.167 0.000 2.433 161 I HA 0.351 4.519 4.170 -0.003 0.000 0.292 161 I C -0.316 175.877 176.117 0.128 0.000 1.001 161 I CA -0.787 60.588 61.300 0.125 0.000 1.119 161 I CB 1.870 39.929 38.000 0.099 0.000 1.289 161 I HN 0.485 nan 8.210 nan 0.000 0.438 162 D N 5.403 125.850 120.400 0.077 0.000 2.558 162 D HA 0.083 4.721 4.640 -0.003 0.000 0.221 162 D C 1.044 177.393 176.300 0.081 0.000 1.143 162 D CA 0.249 54.291 54.000 0.069 0.000 1.010 162 D CB 0.546 41.364 40.800 0.030 0.000 1.068 162 D HN 0.471 nan 8.370 nan 0.000 0.511 163 Q N 1.720 121.572 119.800 0.087 0.000 2.045 163 Q HA -0.173 4.165 4.340 -0.003 0.000 0.206 163 Q C 1.883 177.926 176.000 0.072 0.000 0.991 163 Q CA 1.028 56.851 55.803 0.032 0.000 0.851 163 Q CB 0.134 28.869 28.738 -0.005 0.000 0.911 163 Q HN 0.556 nan 8.270 nan 0.000 0.418 164 L N -0.212 121.098 121.223 0.145 0.000 2.017 164 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 164 L C 2.224 179.278 176.870 0.307 0.000 1.073 164 L CA 1.553 56.529 54.840 0.227 0.000 0.745 164 L CB -0.835 41.437 42.059 0.354 0.000 0.894 164 L HN 0.359 nan 8.230 nan 0.000 0.432 165 G N -0.516 108.509 108.800 0.375 0.000 2.446 165 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.217 165 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.217 165 G C 1.111 176.120 174.900 0.182 0.000 1.168 165 G CA 0.962 46.312 45.100 0.416 0.000 0.771 165 G HN 0.375 nan 8.290 nan 0.000 0.551 166 D N 0.180 120.651 120.400 0.117 0.000 2.117 166 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 166 D C 2.786 179.108 176.300 0.036 0.000 0.987 166 D CA 0.727 54.763 54.000 0.059 0.000 0.829 166 D CB -0.478 40.343 40.800 0.034 0.000 0.961 166 D HN 0.209 nan 8.370 nan 0.000 0.460 167 V N 1.275 121.214 119.914 0.043 0.000 2.332 167 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 167 V C 2.532 178.590 176.094 -0.060 0.000 1.055 167 V CA 1.185 63.495 62.300 0.017 0.000 1.038 167 V CB -0.373 31.498 31.823 0.080 0.000 0.651 167 V HN 0.174 nan 8.190 nan 0.000 0.450 168 I N -0.071 120.457 120.570 -0.069 0.000 2.226 168 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 168 I C 2.614 178.652 176.117 -0.131 0.000 1.100 168 I CA 1.612 62.810 61.300 -0.171 0.000 1.374 168 I CB -0.326 37.568 38.000 -0.178 0.000 1.057 168 I HN 0.332 nan 8.210 nan 0.000 0.413 169 E N 0.822 120.983 120.200 -0.064 0.000 2.085 169 E HA -0.259 4.090 4.350 -0.003 0.000 0.194 169 E C 2.159 178.720 176.600 -0.065 0.000 0.994 169 E CA 1.526 57.891 56.400 -0.057 0.000 0.801 169 E CB -0.116 29.576 29.700 -0.014 0.000 0.743 169 E HN 0.323 nan 8.360 nan 0.000 0.453 170 Q N -0.087 119.692 119.800 -0.034 0.000 2.135 170 Q HA -0.136 4.203 4.340 -0.003 0.000 0.204 170 Q C 2.482 178.444 176.000 -0.063 0.000 0.981 170 Q CA 1.403 57.205 55.803 -0.003 0.000 0.856 170 Q CB -0.309 28.449 28.738 0.033 0.000 0.902 170 Q HN 0.463 nan 8.270 nan 0.000 0.425 171 I N 0.529 121.024 120.570 -0.125 0.000 2.286 171 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 171 I C 2.160 178.165 176.117 -0.187 0.000 1.115 171 I CA 1.200 62.398 61.300 -0.170 0.000 1.392 171 I CB -0.145 37.698 38.000 -0.261 0.000 1.065 171 I HN 0.125 nan 8.210 nan 0.000 0.418 172 K N 0.076 120.367 120.400 -0.182 0.000 2.148 172 K HA -0.113 4.205 4.320 -0.003 0.000 0.204 172 K C 2.065 178.528 176.600 -0.228 0.000 1.050 172 K CA 1.960 58.133 56.287 -0.189 0.000 0.942 172 K CB -0.153 32.249 32.500 -0.163 0.000 0.724 172 K HN 0.497 nan 8.250 nan 0.000 0.446 173 T N -2.454 111.941 114.554 -0.266 0.000 3.046 173 T HA 0.037 4.386 4.350 -0.003 0.000 0.242 173 T C 0.787 175.037 174.700 -0.751 0.000 1.018 173 T CA 0.168 61.992 62.100 -0.460 0.000 1.131 173 T CB 0.098 68.698 68.868 -0.448 0.000 0.904 173 T HN 0.041 nan 8.240 nan 0.000 0.459 174 H N 1.949 120.947 119.070 -0.119 0.000 2.348 174 H HA 0.328 4.883 4.556 -0.003 0.000 0.232 174 H C -2.038 173.195 175.328 -0.157 0.000 1.419 174 H CA -2.130 53.846 56.048 -0.119 0.000 1.416 174 H CB 1.168 30.893 29.762 -0.061 0.000 1.510 174 H HN 0.290 nan 8.280 nan 0.000 0.507 175 P HA -0.173 nan 4.420 nan 0.000 0.219 175 P C 0.640 177.829 177.300 -0.184 0.000 1.146 175 P CA 1.232 64.150 63.100 -0.304 0.000 0.808 175 P CB 0.201 31.568 31.700 -0.554 0.000 0.779 176 Y N -0.524 119.750 120.300 -0.044 0.000 2.461 176 Y HA 0.231 4.779 4.550 -0.003 0.000 0.277 176 Y C 1.560 177.444 175.900 -0.028 0.000 1.182 176 Y CA -1.172 56.881 58.100 -0.078 0.000 1.276 176 Y CB -1.090 37.329 38.460 -0.068 0.000 1.087 176 Y HN -0.098 nan 8.280 nan 0.000 0.519 177 S N 1.096 116.876 115.700 0.132 0.000 2.558 177 S HA 0.015 4.483 4.470 -0.003 0.000 0.287 177 S C 1.170 175.832 174.600 0.103 0.000 1.321 177 S CA -0.216 58.040 58.200 0.094 0.000 1.048 177 S CB 0.584 63.829 63.200 0.074 0.000 0.844 177 S HN 0.525 nan 8.310 nan 0.000 0.512 178 R N 2.256 122.806 120.500 0.083 0.000 2.507 178 R HA 0.236 4.574 4.340 -0.003 0.000 0.298 178 R C 0.582 176.921 176.300 0.065 0.000 0.999 178 R CA -0.002 56.155 56.100 0.095 0.000 1.082 178 R CB 0.231 30.576 30.300 0.076 0.000 1.246 178 R HN 0.541 nan 8.270 nan 0.000 0.553 179 R N 0.476 121.008 120.500 0.055 0.000 2.662 179 R HA 0.249 4.587 4.340 -0.003 0.000 0.396 179 R C -0.269 176.057 176.300 0.043 0.000 1.096 179 R CA -0.148 55.967 56.100 0.026 0.000 1.081 179 R CB 0.654 30.953 30.300 -0.002 0.000 1.382 179 R HN -0.003 nan 8.270 nan 0.000 0.580 180 L N 2.086 123.369 121.223 0.100 0.000 2.423 180 L HA 0.340 4.679 4.340 -0.003 0.000 0.249 180 L C -0.348 176.624 176.870 0.171 0.000 1.276 180 L CA 0.255 55.196 54.840 0.168 0.000 1.199 180 L CB -0.203 42.011 42.059 0.259 0.000 1.407 180 L HN 0.103 nan 8.230 nan 0.000 0.410 181 I N 0.767 121.353 120.570 0.028 0.000 2.509 181 I HA 0.462 4.630 4.170 -0.003 0.000 0.293 181 I C -0.553 175.432 176.117 -0.221 0.000 1.020 181 I CA -0.840 60.396 61.300 -0.108 0.000 1.088 181 I CB 2.723 40.660 38.000 -0.105 0.000 1.267 181 I HN -0.103 nan 8.210 nan 0.000 0.430 182 V N 4.205 123.831 119.914 -0.480 0.000 2.483 182 V HA 0.377 4.495 4.120 -0.003 0.000 0.297 182 V C -0.227 175.588 176.094 -0.465 0.000 1.027 182 V CA -0.466 61.489 62.300 -0.574 0.000 0.855 182 V CB 1.824 33.006 31.823 -1.068 0.000 0.995 182 V HN 0.780 nan 8.190 nan 0.000 0.424 183 S N 3.169 118.744 115.700 -0.209 0.000 2.549 183 S HA 0.770 5.239 4.470 -0.003 0.000 0.297 183 S C 0.630 175.444 174.600 0.356 0.000 1.115 183 S CA 0.251 58.470 58.200 0.032 0.000 1.059 183 S CB 1.893 65.083 63.200 -0.016 0.000 1.046 183 S HN 1.022 nan 8.310 nan 0.000 0.506 184 A N 3.864 127.014 122.820 0.551 0.000 2.431 184 A HA 0.291 4.609 4.320 -0.003 0.000 0.239 184 A C -0.053 177.855 177.584 0.539 0.000 1.230 184 A CA -0.512 51.914 52.037 0.649 0.000 0.928 184 A CB 0.109 19.537 19.000 0.712 0.000 1.006 184 A HN 0.809 nan 8.150 nan 0.000 0.520 185 W N 1.785 123.331 121.300 0.411 0.000 2.291 185 W HA 0.441 5.099 4.660 -0.003 0.000 0.312 185 W C -1.212 175.534 176.519 0.377 0.000 1.061 185 W CA -0.644 56.878 57.345 0.294 0.000 1.296 185 W CB 0.825 30.416 29.460 0.219 0.000 1.223 185 W HN 0.203 nan 8.180 nan 0.000 0.421 186 N N 7.873 126.452 118.700 -0.201 0.000 2.564 186 N HA 0.251 4.989 4.740 -0.003 0.000 0.248 186 N C -1.878 173.480 175.510 -0.252 0.000 0.986 186 N CA -2.070 50.915 53.050 -0.108 0.000 0.921 186 N CB 1.816 39.989 38.487 -0.523 0.000 1.136 186 N HN 0.082 nan 8.380 nan 0.000 0.509 187 P HA -0.153 nan 4.420 nan 0.000 0.218 187 P C 0.931 178.198 177.300 -0.056 0.000 1.146 187 P CA 1.049 64.154 63.100 0.008 0.000 0.813 187 P CB 0.464 32.256 31.700 0.154 0.000 0.778 188 E N -0.432 119.723 120.200 -0.075 0.000 2.150 188 E HA -0.179 4.170 4.350 -0.003 0.000 0.193 188 E C 1.063 177.593 176.600 -0.117 0.000 0.985 188 E CA 1.121 57.471 56.400 -0.084 0.000 0.814 188 E CB -0.220 29.425 29.700 -0.092 0.000 0.752 188 E HN 0.161 nan 8.360 nan 0.000 0.466 189 D N -0.128 120.161 120.400 -0.186 0.000 2.277 189 D HA -0.051 4.587 4.640 -0.003 0.000 0.209 189 D C 2.001 178.170 176.300 -0.218 0.000 0.970 189 D CA 0.327 54.217 54.000 -0.183 0.000 0.874 189 D CB -0.010 40.663 40.800 -0.211 0.000 0.982 189 D HN 0.061 nan 8.370 nan 0.000 0.504 190 V N 2.101 121.817 119.914 -0.330 0.000 2.453 190 V HA -0.178 3.940 4.120 -0.003 0.000 0.252 190 V C -0.750 175.239 176.094 -0.175 0.000 1.068 190 V CA 1.718 63.777 62.300 -0.402 0.000 1.070 190 V CB -1.000 30.363 31.823 -0.765 0.000 0.664 190 V HN 0.149 nan 8.190 nan 0.000 0.461 191 P HA -0.042 nan 4.420 nan 0.000 0.225 191 P C 1.435 178.715 177.300 -0.033 0.000 1.156 191 P CA 1.682 64.762 63.100 -0.033 0.000 0.787 191 P CB -0.012 31.678 31.700 -0.016 0.000 0.802 192 T N -5.503 109.017 114.554 -0.056 0.000 2.989 192 T HA 0.182 4.530 4.350 -0.003 0.000 0.250 192 T C 0.936 175.611 174.700 -0.041 0.000 0.981 192 T CA -0.291 61.787 62.100 -0.038 0.000 0.980 192 T CB -0.881 67.967 68.868 -0.034 0.000 1.133 192 T HN -0.011 nan 8.240 nan 0.000 0.489 193 M N 1.490 121.044 119.600 -0.076 0.000 2.216 193 M HA 0.401 4.879 4.480 -0.003 0.000 0.328 193 M C 1.561 177.845 176.300 -0.026 0.000 1.062 193 M CA 0.477 55.731 55.300 -0.075 0.000 1.012 193 M CB 0.231 32.746 32.600 -0.141 0.000 1.622 193 M HN 0.113 nan 8.290 nan 0.000 0.448 194 A N 4.309 127.136 122.820 0.012 0.000 1.940 194 A HA 0.102 4.420 4.320 -0.003 0.000 0.219 194 A C 1.163 178.794 177.584 0.079 0.000 1.176 194 A CA 1.194 53.283 52.037 0.086 0.000 0.631 194 A CB -0.395 18.704 19.000 0.165 0.000 0.814 194 A HN 0.803 nan 8.150 nan 0.000 0.446 195 L N -0.122 121.102 121.223 0.001 0.000 2.481 195 L HA 0.324 4.662 4.340 -0.003 0.000 0.255 195 L C -2.888 173.946 176.870 -0.060 0.000 1.192 195 L CA -1.821 53.009 54.840 -0.016 0.000 0.924 195 L CB 1.632 43.633 42.059 -0.096 0.000 1.179 195 L HN -0.101 nan 8.230 nan 0.000 0.491 196 P HA 0.080 nan 4.420 nan 0.000 0.261 196 P C -2.387 174.976 177.300 0.105 0.000 1.183 196 P CA -0.597 62.449 63.100 -0.090 0.000 0.761 196 P CB -0.090 31.604 31.700 -0.010 0.000 0.785 197 P HA 0.046 nan 4.420 nan 0.000 0.268 197 P C 0.341 177.894 177.300 0.422 0.000 1.204 197 P CA 0.104 63.321 63.100 0.194 0.000 0.768 197 P CB 0.397 32.184 31.700 0.145 0.000 0.842 198 C N 1.073 120.553 119.300 0.299 0.000 2.485 198 C HA -0.022 4.436 4.460 -0.003 0.000 0.277 198 C C 0.972 176.120 174.990 0.264 0.000 1.376 198 C CA 0.482 59.629 59.018 0.215 0.000 1.759 198 C CB -1.584 26.181 27.740 0.041 0.000 1.970 198 C HN 0.647 nan 8.230 nan 0.000 0.509 199 H N 0.367 119.779 119.070 0.570 0.000 2.788 199 H HA 0.156 4.711 4.556 -0.003 0.000 0.254 199 H C 1.145 176.807 175.328 0.558 0.000 1.541 199 H CA -0.330 55.977 56.048 0.431 0.000 1.295 199 H CB 0.480 30.424 29.762 0.302 0.000 1.592 199 H HN 0.152 nan 8.280 nan 0.000 0.545 200 T N 2.031 116.915 114.554 0.550 0.000 2.737 200 T HA -0.066 4.282 4.350 -0.003 0.000 0.265 200 T C 0.372 175.355 174.700 0.471 0.000 1.038 200 T CA 0.905 63.329 62.100 0.541 0.000 1.144 200 T CB 0.024 69.165 68.868 0.454 0.000 0.866 200 T HN 0.362 nan 8.240 nan 0.000 0.434 201 L N -0.744 120.707 121.223 0.380 0.000 2.794 201 L HA 0.622 4.960 4.340 -0.003 0.000 0.261 201 L C -1.957 175.030 176.870 0.195 0.000 0.989 201 L CA -1.876 53.093 54.840 0.215 0.000 0.900 201 L CB 1.048 43.170 42.059 0.105 0.000 1.473 201 L HN 0.288 nan 8.230 nan 0.000 0.414 202 Y N -0.476 119.804 120.300 -0.034 0.000 2.625 202 Y HA 0.862 5.410 4.550 -0.003 0.000 0.338 202 Y C -1.035 174.743 175.900 -0.202 0.000 1.123 202 Y CA -0.801 57.208 58.100 -0.152 0.000 1.046 202 Y CB 1.570 39.886 38.460 -0.240 0.000 1.299 202 Y HN 1.010 nan 8.280 nan 0.000 0.464 203 Q N 1.724 121.488 119.800 -0.060 0.000 2.315 203 Q HA 0.559 4.897 4.340 -0.003 0.000 0.273 203 Q C -2.184 173.726 176.000 -0.150 0.000 1.053 203 Q CA -0.680 55.069 55.803 -0.089 0.000 0.817 203 Q CB 2.017 30.748 28.738 -0.010 0.000 1.326 203 Q HN 0.712 nan 8.270 nan 0.000 0.423 204 F N 1.919 121.966 119.950 0.163 0.000 2.408 204 F HA 0.592 5.117 4.527 -0.003 0.000 0.325 204 F C -0.490 175.447 175.800 0.228 0.000 1.082 204 F CA -0.503 57.603 58.000 0.177 0.000 1.032 204 F CB 1.040 40.117 39.000 0.129 0.000 1.259 204 F HN 0.527 nan 8.300 nan 0.000 0.503 205 Y N 0.220 120.689 120.300 0.280 0.000 2.480 205 Y HA 0.631 5.180 4.550 -0.003 0.000 0.329 205 Y C -1.985 174.021 175.900 0.176 0.000 1.127 205 Y CA -1.068 57.144 58.100 0.186 0.000 1.037 205 Y CB 1.472 40.005 38.460 0.121 0.000 1.320 205 Y HN 0.367 nan 8.280 nan 0.000 0.446 206 V N 6.837 126.640 119.914 -0.186 0.000 2.604 206 V HA 0.565 4.683 4.120 -0.003 0.000 0.305 206 V C -1.114 174.866 176.094 -0.189 0.000 1.043 206 V CA -0.795 61.453 62.300 -0.086 0.000 0.888 206 V CB 1.812 33.608 31.823 -0.045 0.000 0.995 206 V HN 0.799 nan 8.190 nan 0.000 0.429 207 N N 2.059 120.760 118.700 0.001 0.000 2.371 207 N HA 0.208 4.946 4.740 -0.003 0.000 0.280 207 N C -0.915 174.649 175.510 0.090 0.000 1.084 207 N CA -0.521 52.556 53.050 0.045 0.000 0.892 207 N CB 2.330 40.854 38.487 0.061 0.000 1.653 207 N HN 0.638 nan 8.380 nan 0.000 0.480 208 D N 1.217 121.672 120.400 0.092 0.000 2.701 208 D HA -0.171 4.467 4.640 -0.003 0.000 0.235 208 D C 1.083 177.419 176.300 0.060 0.000 1.155 208 D CA 1.823 55.865 54.000 0.071 0.000 0.649 208 D CB -1.445 39.390 40.800 0.058 0.000 1.050 208 D HN 1.151 nan 8.370 nan 0.000 0.425 209 G N -0.417 108.416 108.800 0.055 0.000 2.168 209 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.263 209 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.263 209 G C 0.207 175.125 174.900 0.030 0.000 0.977 209 G CA 0.948 46.063 45.100 0.025 0.000 0.659 209 G HN 0.502 nan 8.290 nan 0.000 0.533 210 K N -0.526 119.906 120.400 0.053 0.000 2.221 210 K HA 0.687 5.005 4.320 -0.003 0.000 0.258 210 K C -0.637 176.015 176.600 0.088 0.000 0.944 210 K CA -1.049 55.278 56.287 0.065 0.000 0.823 210 K CB 2.422 34.970 32.500 0.080 0.000 1.113 210 K HN 0.102 nan 8.250 nan 0.000 0.431 211 L N 1.803 123.078 121.223 0.087 0.000 2.272 211 L HA 0.307 4.645 4.340 -0.003 0.000 0.289 211 L C -0.824 176.164 176.870 0.197 0.000 1.032 211 L CA 0.295 55.218 54.840 0.139 0.000 0.810 211 L CB 1.387 43.507 42.059 0.102 0.000 1.205 211 L HN 0.551 nan 8.230 nan 0.000 0.422 212 S N 5.277 121.143 115.700 0.278 0.000 2.638 212 S HA 0.760 5.228 4.470 -0.003 0.000 0.298 212 S C -0.920 173.850 174.600 0.282 0.000 1.111 212 S CA -0.638 57.718 58.200 0.259 0.000 1.027 212 S CB 1.787 65.124 63.200 0.228 0.000 1.064 212 S HN 0.679 nan 8.310 nan 0.000 0.525 213 L N 1.812 123.155 121.223 0.201 0.000 2.431 213 L HA 0.560 4.898 4.340 -0.003 0.000 0.266 213 L C -1.141 175.780 176.870 0.085 0.000 0.978 213 L CA -0.355 54.531 54.840 0.077 0.000 0.822 213 L CB 1.953 44.032 42.059 0.034 0.000 1.310 213 L HN 0.718 nan 8.230 nan 0.000 0.409 214 Q N 4.385 124.174 119.800 -0.019 0.000 2.337 214 Q HA 0.541 4.879 4.340 -0.003 0.000 0.266 214 Q C -2.015 173.959 176.000 -0.043 0.000 1.023 214 Q CA -0.671 55.089 55.803 -0.071 0.000 0.829 214 Q CB 2.300 30.981 28.738 -0.094 0.000 1.306 214 Q HN 0.759 nan 8.270 nan 0.000 0.449 215 L N 4.452 125.616 121.223 -0.099 0.000 2.329 215 L HA 0.483 4.821 4.340 -0.003 0.000 0.279 215 L C -1.619 175.196 176.870 -0.092 0.000 1.014 215 L CA -0.930 53.825 54.840 -0.142 0.000 0.814 215 L CB 1.272 43.072 42.059 -0.431 0.000 1.257 215 L HN 0.817 nan 8.230 nan 0.000 0.424 216 Y N 4.213 124.464 120.300 -0.081 0.000 2.335 216 Y HA 0.307 4.855 4.550 -0.003 0.000 0.339 216 Y C -0.297 175.614 175.900 0.019 0.000 0.987 216 Y CA -0.243 57.822 58.100 -0.058 0.000 1.140 216 Y CB 1.134 39.574 38.460 -0.034 0.000 1.173 216 Y HN 0.578 nan 8.280 nan 0.000 0.486 217 Q N 6.853 126.374 119.800 -0.466 0.000 2.357 217 Q HA 0.284 4.623 4.340 -0.003 0.000 0.266 217 Q C 0.526 176.447 176.000 -0.131 0.000 1.021 217 Q CA -0.765 54.986 55.803 -0.086 0.000 0.784 217 Q CB 0.930 29.738 28.738 0.115 0.000 1.243 217 Q HN 0.963 nan 8.270 nan 0.000 0.465 218 R N 1.489 122.034 120.500 0.075 0.000 2.189 218 R HA 0.093 4.432 4.340 -0.003 0.000 0.218 218 R C 0.224 176.665 176.300 0.235 0.000 1.074 218 R CA 0.827 57.018 56.100 0.152 0.000 0.991 218 R CB 0.310 30.750 30.300 0.234 0.000 0.883 218 R HN 0.317 nan 8.270 nan 0.000 0.457 219 S N -0.630 115.240 115.700 0.284 0.000 2.543 219 S HA 0.666 5.135 4.470 -0.003 0.000 0.273 219 S C -1.841 172.949 174.600 0.316 0.000 1.152 219 S CA -0.308 58.086 58.200 0.323 0.000 0.910 219 S CB 2.031 65.424 63.200 0.323 0.000 1.105 219 S HN 0.421 nan 8.310 nan 0.000 0.465 220 A N 2.994 125.910 122.820 0.160 0.000 2.429 220 A HA 0.571 4.889 4.320 -0.003 0.000 0.289 220 A C -1.378 175.937 177.584 -0.449 0.000 1.043 220 A CA -0.587 51.465 52.037 0.026 0.000 0.722 220 A CB 1.473 20.537 19.000 0.107 0.000 1.243 220 A HN 0.728 nan 8.150 nan 0.000 0.415 221 D N 3.182 123.463 120.400 -0.199 0.000 2.402 221 D HA 0.254 4.892 4.640 -0.003 0.000 0.235 221 D C 1.043 177.346 176.300 0.006 0.000 1.226 221 D CA -0.180 53.743 54.000 -0.129 0.000 0.918 221 D CB 0.234 41.164 40.800 0.217 0.000 1.043 221 D HN 0.461 nan 8.370 nan 0.000 0.506 222 I N 3.065 123.588 120.570 -0.079 0.000 2.264 222 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 222 I C 1.739 178.029 176.117 0.288 0.000 1.111 222 I CA 0.863 62.180 61.300 0.028 0.000 1.382 222 I CB -0.156 37.768 38.000 -0.127 0.000 1.060 222 I HN 0.386 nan 8.210 nan 0.000 0.418 223 F N 0.955 120.987 119.950 0.138 0.000 2.164 223 F HA 0.012 4.537 4.527 -0.003 0.000 0.287 223 F C 2.058 177.944 175.800 0.143 0.000 1.086 223 F CA 1.337 59.431 58.000 0.157 0.000 1.249 223 F CB -0.300 38.715 39.000 0.026 0.000 1.059 223 F HN -0.206 nan 8.300 nan 0.000 0.490 224 L N -0.240 120.946 121.223 -0.063 0.000 2.068 224 L HA 0.068 4.406 4.340 -0.003 0.000 0.204 224 L C 2.641 179.516 176.870 0.008 0.000 1.076 224 L CA 1.392 56.147 54.840 -0.141 0.000 0.753 224 L CB -1.400 40.683 42.059 0.039 0.000 0.910 224 L HN 0.351 nan 8.230 nan 0.000 0.439 225 G N -0.863 108.008 108.800 0.118 0.000 2.490 225 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.211 225 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.211 225 G C 1.575 176.653 174.900 0.297 0.000 1.159 225 G CA 0.354 45.562 45.100 0.179 0.000 0.819 225 G HN 0.071 nan 8.290 nan 0.000 0.539 226 V N 2.241 122.333 119.914 0.297 0.000 2.282 226 V HA -0.128 3.991 4.120 -0.003 0.000 0.249 226 V C 0.237 176.503 176.094 0.288 0.000 1.057 226 V CA 2.390 64.923 62.300 0.388 0.000 1.032 226 V CB -0.986 31.089 31.823 0.419 0.000 0.645 226 V HN 0.284 nan 8.190 nan 0.000 0.447 227 P HA -0.127 nan 4.420 nan 0.000 0.216 227 P C 1.575 178.890 177.300 0.026 0.000 1.150 227 P CA 1.448 64.481 63.100 -0.110 0.000 0.837 227 P CB -0.113 31.419 31.700 -0.279 0.000 0.786 228 F N 0.171 120.124 119.950 0.004 0.000 2.102 228 F HA -0.162 4.363 4.527 -0.002 0.000 0.298 228 F C 2.075 177.923 175.800 0.080 0.000 1.105 228 F CA 1.678 59.707 58.000 0.049 0.000 1.239 228 F CB -1.485 37.562 39.000 0.079 0.000 0.991 228 F HN -0.053 nan 8.300 nan 0.000 0.474 229 N N 0.364 119.290 118.700 0.378 0.000 2.069 229 N HA -0.203 4.535 4.740 -0.003 0.000 0.191 229 N C 1.905 177.522 175.510 0.178 0.000 1.031 229 N CA 1.493 54.722 53.050 0.300 0.000 0.852 229 N CB -0.329 38.419 38.487 0.435 0.000 1.018 229 N HN 0.190 nan 8.380 nan 0.000 0.423 230 I N 1.079 121.767 120.570 0.196 0.000 2.208 230 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 230 I C 2.460 178.409 176.117 -0.280 0.000 1.097 230 I CA 0.951 62.258 61.300 0.011 0.000 1.363 230 I CB -0.298 37.669 38.000 -0.055 0.000 1.051 230 I HN 0.198 nan 8.210 nan 0.000 0.413 231 A N 0.230 122.947 122.820 -0.173 0.000 1.929 231 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 231 A C 2.469 180.052 177.584 -0.002 0.000 1.176 231 A CA 1.800 53.758 52.037 -0.131 0.000 0.628 231 A CB -0.637 18.390 19.000 0.044 0.000 0.816 231 A HN 0.434 nan 8.150 nan 0.000 0.444 232 S N -0.673 115.008 115.700 -0.032 0.000 2.359 232 S HA -0.211 4.257 4.470 -0.003 0.000 0.224 232 S C 1.808 176.204 174.600 -0.340 0.000 1.035 232 S CA 1.703 59.826 58.200 -0.129 0.000 1.018 232 S CB -0.730 62.385 63.200 -0.143 0.000 0.876 232 S HN 0.656 nan 8.310 nan 0.000 0.448 233 Y N 1.740 121.803 120.300 -0.396 0.000 2.337 233 Y HA 0.150 4.698 4.550 -0.003 0.000 0.293 233 Y C 2.738 178.214 175.900 -0.705 0.000 1.123 233 Y CA 0.420 58.132 58.100 -0.647 0.000 1.201 233 Y CB -0.646 37.250 38.460 -0.942 0.000 1.011 233 Y HN 0.287 nan 8.280 nan 0.000 0.545 234 A N 0.098 122.532 122.820 -0.644 0.000 1.902 234 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 234 A C 2.245 179.911 177.584 0.137 0.000 1.181 234 A CA 1.338 53.172 52.037 -0.337 0.000 0.623 234 A CB -0.946 17.713 19.000 -0.568 0.000 0.818 234 A HN 0.490 nan 8.150 nan 0.000 0.443 235 L N -0.578 120.795 121.223 0.249 0.000 1.994 235 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 235 L C 2.520 179.464 176.870 0.124 0.000 1.071 235 L CA 1.590 56.613 54.840 0.306 0.000 0.745 235 L CB -0.386 41.810 42.059 0.229 0.000 0.892 235 L HN 0.474 nan 8.230 nan 0.000 0.431 236 L N -0.280 120.933 121.223 -0.018 0.000 2.021 236 L HA -0.319 4.020 4.340 -0.003 0.000 0.215 236 L C 2.465 179.372 176.870 0.062 0.000 1.074 236 L CA 2.462 57.282 54.840 -0.033 0.000 0.760 236 L CB -0.665 41.266 42.059 -0.214 0.000 0.889 236 L HN 0.393 nan 8.230 nan 0.000 0.433 237 T N -2.058 112.535 114.554 0.064 0.000 2.720 237 T HA -0.255 4.093 4.350 -0.003 0.000 0.268 237 T C 1.621 176.394 174.700 0.122 0.000 1.037 237 T CA 1.727 63.913 62.100 0.143 0.000 1.144 237 T CB -0.462 68.466 68.868 0.101 0.000 0.864 237 T HN 0.487 nan 8.240 nan 0.000 0.444 238 H N 0.455 119.584 119.070 0.099 0.000 2.353 238 H HA 0.111 4.665 4.556 -0.003 0.000 0.300 238 H C 2.167 177.519 175.328 0.040 0.000 1.090 238 H CA 1.154 57.255 56.048 0.089 0.000 1.327 238 H CB -0.296 29.522 29.762 0.093 0.000 1.383 238 H HN 0.191 nan 8.280 nan 0.000 0.508 239 L N -0.653 120.637 121.223 0.112 0.000 2.017 239 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 239 L C 2.292 179.127 176.870 -0.058 0.000 1.073 239 L CA 0.840 55.643 54.840 -0.062 0.000 0.745 239 L CB -0.357 41.613 42.059 -0.149 0.000 0.894 239 L HN 0.175 nan 8.230 nan 0.000 0.432 240 V N 0.102 120.000 119.914 -0.026 0.000 2.407 240 V HA -0.284 3.835 4.120 -0.003 0.000 0.248 240 V C 2.737 178.782 176.094 -0.080 0.000 1.055 240 V CA 1.750 63.991 62.300 -0.097 0.000 1.049 240 V CB -0.903 30.844 31.823 -0.126 0.000 0.662 240 V HN 0.484 nan 8.190 nan 0.000 0.455 241 A N -0.661 122.160 122.820 0.002 0.000 1.933 241 A HA -0.289 4.030 4.320 -0.003 0.000 0.218 241 A C 2.100 179.718 177.584 0.058 0.000 1.175 241 A CA 2.253 54.298 52.037 0.013 0.000 0.628 241 A CB -0.749 18.266 19.000 0.024 0.000 0.814 241 A HN 0.719 nan 8.150 nan 0.000 0.444 242 H N -0.265 118.806 119.070 0.001 0.000 2.326 242 H HA -0.076 4.478 4.556 -0.003 0.000 0.301 242 H C 2.002 177.391 175.328 0.102 0.000 1.081 242 H CA 1.928 58.012 56.048 0.060 0.000 1.334 242 H CB -0.177 29.607 29.762 0.037 0.000 1.385 242 H HN 0.609 nan 8.280 nan 0.000 0.504 243 E N -0.641 119.560 120.200 0.003 0.000 2.118 243 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 243 E C 1.390 177.915 176.600 -0.125 0.000 0.992 243 E CA 1.482 57.845 56.400 -0.062 0.000 0.804 243 E CB -0.204 29.405 29.700 -0.151 0.000 0.741 243 E HN 0.547 nan 8.360 nan 0.000 0.458 244 C N 0.072 119.292 119.300 -0.132 0.000 2.626 244 C HA 0.369 4.827 4.460 -0.003 0.000 0.266 244 C C 1.469 176.375 174.990 -0.140 0.000 1.317 244 C CA 0.257 59.184 59.018 -0.152 0.000 1.716 244 C CB -0.873 26.770 27.740 -0.163 0.000 1.819 244 C HN 0.704 nan 8.230 nan 0.000 0.578 245 G N 1.071 109.796 108.800 -0.126 0.000 2.198 245 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.257 245 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.257 245 G C -0.225 174.641 174.900 -0.057 0.000 1.042 245 G CA 0.150 45.186 45.100 -0.108 0.000 0.791 245 G HN 0.536 nan 8.290 nan 0.000 0.502 246 L N -0.881 120.322 121.223 -0.034 0.000 2.313 246 L HA 0.753 5.091 4.340 -0.003 0.000 0.268 246 L C 0.536 177.420 176.870 0.022 0.000 1.010 246 L CA -1.464 53.367 54.840 -0.015 0.000 0.814 246 L CB 1.016 43.059 42.059 -0.028 0.000 1.304 246 L HN 0.001 nan 8.230 nan 0.000 0.441 247 E N 0.051 120.267 120.200 0.026 0.000 2.376 247 E HA 0.329 4.678 4.350 -0.003 0.000 0.254 247 E C -0.772 175.837 176.600 0.016 0.000 1.213 247 E CA -0.432 55.990 56.400 0.037 0.000 0.945 247 E CB 0.750 30.476 29.700 0.042 0.000 1.057 247 E HN 0.145 nan 8.360 nan 0.000 0.479 248 V N 0.429 120.336 119.914 -0.011 0.000 2.547 248 V HA 0.663 4.781 4.120 -0.003 0.000 0.299 248 V C 0.527 176.628 176.094 0.012 0.000 1.040 248 V CA 0.340 62.602 62.300 -0.064 0.000 0.913 248 V CB 1.483 33.122 31.823 -0.308 0.000 0.992 248 V HN 0.694 nan 8.190 nan 0.000 0.449 249 G N 4.123 112.956 108.800 0.055 0.000 3.434 249 G HA2 0.384 4.342 3.960 -0.003 0.000 0.197 249 G HA3 0.384 4.342 3.960 -0.003 0.000 0.197 249 G C -0.309 174.657 174.900 0.111 0.000 1.559 249 G CA -0.218 44.940 45.100 0.097 0.000 0.852 249 G HN 0.545 nan 8.290 nan 0.000 0.682 250 E N -0.273 120.003 120.200 0.126 0.000 2.248 250 E HA 0.420 4.769 4.350 -0.003 0.000 0.272 250 E C -1.587 175.137 176.600 0.207 0.000 1.008 250 E CA -0.654 55.825 56.400 0.132 0.000 0.856 250 E CB 2.373 32.102 29.700 0.049 0.000 1.120 250 E HN 0.170 nan 8.360 nan 0.000 0.397 251 F N 2.596 122.611 119.950 0.109 0.000 2.427 251 F HA 0.461 4.986 4.527 -0.003 0.000 0.346 251 F C -0.915 174.973 175.800 0.147 0.000 1.120 251 F CA -1.045 57.018 58.000 0.104 0.000 1.033 251 F CB 0.426 39.488 39.000 0.104 0.000 1.126 251 F HN 0.268 nan 8.300 nan 0.000 0.462 252 I N 6.304 126.469 120.570 -0.676 0.000 2.406 252 I HA 0.264 4.432 4.170 -0.003 0.000 0.290 252 I C -0.941 174.649 176.117 -0.878 0.000 0.999 252 I CA -0.479 60.434 61.300 -0.645 0.000 1.124 252 I CB 1.585 39.391 38.000 -0.324 0.000 1.289 252 I HN 0.639 nan 8.210 nan 0.000 0.441 253 H N 4.690 123.249 119.070 -0.852 0.000 2.638 253 H HA 0.483 5.037 4.556 -0.003 0.000 0.317 253 H C -1.109 173.850 175.328 -0.615 0.000 1.006 253 H CA -0.446 55.177 56.048 -0.708 0.000 1.222 253 H CB 1.016 30.537 29.762 -0.402 0.000 1.419 253 H HN 0.510 nan 8.280 nan 0.000 0.489 254 T N 5.711 120.010 114.554 -0.425 0.000 2.807 254 T HA 0.289 4.637 4.350 -0.003 0.000 0.279 254 T C -0.911 173.378 174.700 -0.684 0.000 0.993 254 T CA -0.438 61.411 62.100 -0.419 0.000 0.970 254 T CB 0.522 69.268 68.868 -0.202 0.000 0.950 254 T HN 0.274 nan 8.240 nan 0.000 0.441 255 F N 0.738 120.538 119.950 -0.250 0.000 2.507 255 F HA 0.643 5.168 4.527 -0.003 0.000 0.327 255 F C 1.264 176.817 175.800 -0.411 0.000 1.068 255 F CA -0.673 57.145 58.000 -0.304 0.000 0.965 255 F CB 1.333 40.255 39.000 -0.131 0.000 1.192 255 F HN 0.688 nan 8.300 nan 0.000 0.476 256 G N -0.003 108.698 108.800 -0.165 0.000 2.832 256 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.187 256 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.187 256 G C -0.525 174.600 174.900 0.376 0.000 1.817 256 G CA 0.028 45.190 45.100 0.103 0.000 0.896 256 G HN 0.552 nan 8.290 nan 0.000 0.453 257 D N 1.122 121.796 120.400 0.456 0.000 2.308 257 D HA 0.487 5.125 4.640 -0.003 0.000 0.251 257 D C -0.395 176.038 176.300 0.222 0.000 1.127 257 D CA -0.151 54.073 54.000 0.373 0.000 0.876 257 D CB 1.329 42.307 40.800 0.297 0.000 1.176 257 D HN 0.331 nan 8.370 nan 0.000 0.446 258 A N 4.782 127.630 122.820 0.046 0.000 2.343 258 A HA 0.602 4.920 4.320 -0.003 0.000 0.316 258 A C -0.634 176.864 177.584 -0.142 0.000 1.104 258 A CA -0.756 51.124 52.037 -0.261 0.000 0.768 258 A CB 1.146 19.716 19.000 -0.716 0.000 1.213 258 A HN 0.774 nan 8.150 nan 0.000 0.456 259 H N 0.729 119.705 119.070 -0.157 0.000 2.949 259 H HA 0.829 5.383 4.556 -0.002 0.000 0.356 259 H C -2.231 173.012 175.328 -0.143 0.000 1.212 259 H CA -1.242 54.708 56.048 -0.163 0.000 1.136 259 H CB 1.363 30.984 29.762 -0.236 0.000 1.869 259 H HN 0.478 nan 8.280 nan 0.000 0.556 260 L N 1.571 122.799 121.223 0.010 0.000 2.436 260 L HA 0.320 4.658 4.340 -0.003 0.000 0.268 260 L C -1.276 175.627 176.870 0.054 0.000 0.974 260 L CA -0.785 54.102 54.840 0.077 0.000 0.826 260 L CB 1.357 43.475 42.059 0.098 0.000 1.291 260 L HN 0.573 nan 8.230 nan 0.000 0.406 261 Y N 2.718 123.178 120.300 0.268 0.000 2.336 261 Y HA 0.137 4.686 4.550 -0.003 0.000 0.331 261 Y C 1.253 177.221 175.900 0.113 0.000 1.211 261 Y CA 0.253 58.429 58.100 0.128 0.000 1.346 261 Y CB 1.224 39.676 38.460 -0.012 0.000 1.271 261 Y HN 0.360 nan 8.280 nan 0.000 0.538 262 V N 2.850 122.917 119.914 0.255 0.000 3.141 262 V HA -0.224 3.894 4.120 -0.003 0.000 0.265 262 V C 1.126 177.329 176.094 0.182 0.000 1.126 262 V CA 2.106 64.564 62.300 0.263 0.000 1.141 262 V CB -0.786 31.198 31.823 0.268 0.000 0.743 262 V HN 0.945 nan 8.190 nan 0.000 0.492 263 N N -2.342 116.416 118.700 0.097 0.000 2.322 263 N HA -0.039 4.699 4.740 -0.003 0.000 0.181 263 N C 1.444 176.972 175.510 0.029 0.000 1.088 263 N CA 0.371 53.435 53.050 0.024 0.000 0.885 263 N CB -0.322 38.132 38.487 -0.056 0.000 1.013 263 N HN 0.590 nan 8.380 nan 0.000 0.472 264 H N -0.507 118.606 119.070 0.071 0.000 2.536 264 H HA 0.195 4.750 4.556 -0.003 0.000 0.276 264 H C 0.744 176.002 175.328 -0.116 0.000 1.019 264 H CA -0.472 55.538 56.048 -0.062 0.000 1.159 264 H CB 0.444 30.190 29.762 -0.027 0.000 1.373 264 H HN 0.096 nan 8.280 nan 0.000 0.584 265 L N 0.536 121.806 121.223 0.078 0.000 2.046 265 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 265 L C 1.463 178.310 176.870 -0.038 0.000 1.077 265 L CA 1.684 56.538 54.840 0.023 0.000 0.747 265 L CB -0.361 41.726 42.059 0.045 0.000 0.896 265 L HN 0.273 nan 8.230 nan 0.000 0.432 266 D N -1.534 118.845 120.400 -0.035 0.000 2.277 266 D HA -0.108 4.530 4.640 -0.003 0.000 0.208 266 D C 2.239 178.494 176.300 -0.075 0.000 0.962 266 D CA 0.443 54.418 54.000 -0.042 0.000 0.865 266 D CB 0.097 40.887 40.800 -0.016 0.000 0.939 266 D HN 0.434 nan 8.370 nan 0.000 0.510 267 Q N -0.116 119.590 119.800 -0.157 0.000 2.124 267 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 267 Q C 2.025 177.917 176.000 -0.179 0.000 0.977 267 Q CA 0.767 56.430 55.803 -0.233 0.000 0.850 267 Q CB 0.036 28.449 28.738 -0.542 0.000 0.901 267 Q HN 0.314 nan 8.270 nan 0.000 0.429 268 I N 0.808 121.256 120.570 -0.203 0.000 2.584 268 I HA -0.147 4.021 4.170 -0.003 0.000 0.255 268 I C 1.861 177.970 176.117 -0.014 0.000 1.145 268 I CA 1.062 62.339 61.300 -0.038 0.000 1.462 268 I CB 0.123 38.115 38.000 -0.012 0.000 1.102 268 I HN -0.031 nan 8.210 nan 0.000 0.433 269 K N 0.427 120.802 120.400 -0.042 0.000 2.032 269 K HA -0.260 4.059 4.320 -0.003 0.000 0.209 269 K C 2.099 178.689 176.600 -0.016 0.000 1.048 269 K CA 1.859 58.126 56.287 -0.032 0.000 0.927 269 K CB -0.343 32.136 32.500 -0.036 0.000 0.712 269 K HN 0.474 nan 8.250 nan 0.000 0.441 270 E N 1.393 121.587 120.200 -0.010 0.000 2.085 270 E HA -0.300 4.048 4.350 -0.003 0.000 0.194 270 E C 2.095 178.699 176.600 0.007 0.000 0.994 270 E CA 1.394 57.797 56.400 0.006 0.000 0.801 270 E CB 0.019 29.729 29.700 0.016 0.000 0.743 270 E HN 0.335 nan 8.360 nan 0.000 0.453 271 Q N 0.288 120.105 119.800 0.029 0.000 2.167 271 Q HA -0.102 4.237 4.340 -0.003 0.000 0.202 271 Q C 2.384 178.375 176.000 -0.014 0.000 0.970 271 Q CA 0.945 56.765 55.803 0.028 0.000 0.855 271 Q CB -0.020 28.803 28.738 0.142 0.000 0.911 271 Q HN 0.390 nan 8.270 nan 0.000 0.438 272 L N 0.843 122.065 121.223 -0.000 0.000 2.456 272 L HA -0.093 4.245 4.340 -0.003 0.000 0.224 272 L C 2.319 179.172 176.870 -0.029 0.000 1.148 272 L CA 0.938 55.769 54.840 -0.016 0.000 0.825 272 L CB -0.259 41.786 42.059 -0.023 0.000 0.937 272 L HN 0.297 nan 8.230 nan 0.000 0.450 273 S N -1.002 114.679 115.700 -0.032 0.000 2.527 273 S HA 0.034 4.502 4.470 -0.003 0.000 0.222 273 S C 1.015 175.588 174.600 -0.045 0.000 0.985 273 S CA -0.313 57.874 58.200 -0.023 0.000 0.921 273 S CB 0.009 63.209 63.200 -0.002 0.000 0.772 273 S HN 0.325 nan 8.310 nan 0.000 0.529 274 R N 0.856 121.269 120.500 -0.145 0.000 2.528 274 R HA 0.518 4.856 4.340 -0.003 0.000 0.271 274 R C -0.721 175.460 176.300 -0.198 0.000 1.056 274 R CA -0.195 55.709 56.100 -0.328 0.000 1.117 274 R CB 0.716 30.455 30.300 -0.935 0.000 1.085 274 R HN 0.065 nan 8.270 nan 0.000 0.530 275 T N 3.559 118.081 114.554 -0.054 0.000 2.791 275 T HA 0.277 4.625 4.350 -0.003 0.000 0.288 275 T C -2.359 172.425 174.700 0.140 0.000 0.999 275 T CA -1.608 60.537 62.100 0.075 0.000 0.952 275 T CB 1.601 70.551 68.868 0.136 0.000 0.938 275 T HN 0.301 nan 8.240 nan 0.000 0.444 276 P HA 0.139 nan 4.420 nan 0.000 0.266 276 P C 0.042 177.432 177.300 0.151 0.000 1.186 276 P CA -0.004 63.171 63.100 0.125 0.000 0.767 276 P CB 0.655 32.417 31.700 0.103 0.000 0.820 277 R N 2.877 123.471 120.500 0.156 0.000 2.782 277 R HA 0.532 4.871 4.340 -0.003 0.000 0.258 277 R C -2.230 174.126 176.300 0.094 0.000 1.055 277 R CA -2.031 54.135 56.100 0.110 0.000 1.065 277 R CB -0.213 30.139 30.300 0.087 0.000 1.172 277 R HN 0.308 nan 8.270 nan 0.000 0.510 278 P HA -0.016 nan 4.420 nan 0.000 0.267 278 P C -1.035 176.319 177.300 0.090 0.000 1.200 278 P CA 0.263 63.407 63.100 0.074 0.000 0.772 278 P CB 0.582 32.315 31.700 0.056 0.000 0.855 279 A N 4.924 127.803 122.820 0.098 0.000 2.322 279 A HA 0.561 4.879 4.320 -0.003 0.000 0.269 279 A C -1.982 175.671 177.584 0.114 0.000 1.094 279 A CA -1.287 50.820 52.037 0.116 0.000 0.807 279 A CB -0.687 18.376 19.000 0.104 0.000 1.047 279 A HN 0.423 nan 8.150 nan 0.000 0.487 280 P HA 0.295 nan 4.420 nan 0.000 0.274 280 P C -0.330 176.996 177.300 0.044 0.000 1.260 280 P CA 0.047 63.194 63.100 0.078 0.000 0.793 280 P CB 0.534 32.254 31.700 0.034 0.000 1.048 281 T N 0.245 114.781 114.554 -0.030 0.000 2.887 281 T HA 0.495 4.844 4.350 -0.003 0.000 0.288 281 T C -0.501 174.085 174.700 -0.190 0.000 1.021 281 T CA -0.336 61.738 62.100 -0.043 0.000 1.000 281 T CB 1.000 69.862 68.868 -0.010 0.000 1.034 281 T HN 0.218 nan 8.240 nan 0.000 0.467 282 L N 2.419 123.486 121.223 -0.261 0.000 2.331 282 L HA 0.566 4.905 4.340 -0.003 0.000 0.275 282 L C -0.677 176.046 176.870 -0.245 0.000 1.022 282 L CA -0.173 54.417 54.840 -0.417 0.000 0.812 282 L CB 1.522 43.132 42.059 -0.749 0.000 1.257 282 L HN 0.574 nan 8.230 nan 0.000 0.435 283 Q N 4.804 124.485 119.800 -0.199 0.000 2.337 283 Q HA 0.601 4.939 4.340 -0.003 0.000 0.270 283 Q C -1.623 174.301 176.000 -0.127 0.000 1.043 283 Q CA -0.612 55.118 55.803 -0.122 0.000 0.794 283 Q CB 2.588 31.276 28.738 -0.082 0.000 1.281 283 Q HN 0.559 nan 8.270 nan 0.000 0.446 284 L N 1.642 122.781 121.223 -0.139 0.000 2.354 284 L HA 0.421 4.760 4.340 -0.003 0.000 0.269 284 L C 0.059 176.830 176.870 -0.165 0.000 1.005 284 L CA -1.166 53.572 54.840 -0.170 0.000 0.819 284 L CB 1.566 43.397 42.059 -0.380 0.000 1.311 284 L HN 0.559 nan 8.230 nan 0.000 0.423 285 N N 4.179 122.794 118.700 -0.143 0.000 2.394 285 N HA -0.022 4.717 4.740 -0.003 0.000 0.277 285 N C -1.722 173.784 175.510 -0.007 0.000 1.346 285 N CA -0.942 52.025 53.050 -0.139 0.000 0.910 285 N CB 0.807 39.108 38.487 -0.311 0.000 1.201 285 N HN 0.325 nan 8.380 nan 0.000 0.488 286 P HA 0.035 nan 4.420 nan 0.000 0.242 286 P C -0.354 176.997 177.300 0.086 0.000 1.197 286 P CA 0.804 63.987 63.100 0.138 0.000 0.765 286 P CB 0.532 32.290 31.700 0.096 0.000 0.936 287 D N -1.366 119.034 120.400 -0.000 0.000 2.500 287 D HA 0.093 4.732 4.640 -0.003 0.000 0.217 287 D C 0.471 176.736 176.300 -0.057 0.000 1.159 287 D CA 0.156 54.164 54.000 0.012 0.000 0.828 287 D CB 1.233 42.043 40.800 0.017 0.000 1.039 287 D HN 0.198 nan 8.370 nan 0.000 0.512 288 K N 0.373 120.668 120.400 -0.175 0.000 2.259 288 K HA 0.317 4.635 4.320 -0.003 0.000 0.249 288 K C 0.029 176.495 176.600 -0.223 0.000 0.942 288 K CA -0.428 55.783 56.287 -0.127 0.000 0.816 288 K CB 1.700 34.094 32.500 -0.177 0.000 1.155 288 K HN -0.116 nan 8.250 nan 0.000 0.428 289 H N 0.034 119.284 119.070 0.299 0.000 3.794 289 H HA 0.025 4.579 4.556 -0.003 0.000 0.258 289 H C -0.677 174.709 175.328 0.097 0.000 1.120 289 H CA -0.216 55.930 56.048 0.162 0.000 1.166 289 H CB 0.920 30.660 29.762 -0.035 0.000 1.517 289 H HN 0.578 nan 8.280 nan 0.000 0.615 290 D N 2.834 123.374 120.400 0.233 0.000 2.441 290 D HA 0.056 4.694 4.640 -0.003 0.000 0.221 290 D C 1.664 178.042 176.300 0.129 0.000 1.156 290 D CA -0.343 53.713 54.000 0.095 0.000 0.896 290 D CB 0.286 41.153 40.800 0.111 0.000 1.028 290 D HN 0.372 nan 8.370 nan 0.000 0.509 291 I N -0.002 120.470 120.570 -0.163 0.000 2.567 291 I HA -0.156 4.012 4.170 -0.003 0.000 0.257 291 I C 0.912 177.103 176.117 0.124 0.000 1.184 291 I CA 0.707 61.852 61.300 -0.257 0.000 1.451 291 I CB -0.387 37.329 38.000 -0.473 0.000 1.089 291 I HN 0.053 nan 8.210 nan 0.000 0.441 292 F N 1.994 122.029 119.950 0.140 0.000 2.451 292 F HA -0.054 4.471 4.527 -0.003 0.000 0.299 292 F C 1.510 177.430 175.800 0.200 0.000 1.101 292 F CA 0.752 58.861 58.000 0.181 0.000 1.436 292 F CB -0.858 38.215 39.000 0.121 0.000 1.074 292 F HN 0.218 nan 8.300 nan 0.000 0.553 293 D N -1.781 118.843 120.400 0.374 0.000 2.398 293 D HA 0.048 4.686 4.640 -0.003 0.000 0.210 293 D C 0.326 176.841 176.300 0.360 0.000 1.094 293 D CA -0.022 54.149 54.000 0.285 0.000 0.839 293 D CB -0.041 40.878 40.800 0.198 0.000 0.963 293 D HN -0.108 nan 8.370 nan 0.000 0.506 294 F N 2.183 122.234 119.950 0.169 0.000 2.595 294 F HA 0.134 4.659 4.527 -0.003 0.000 0.359 294 F C 1.100 176.990 175.800 0.149 0.000 1.147 294 F CA -0.267 57.805 58.000 0.120 0.000 1.341 294 F CB 0.457 39.506 39.000 0.083 0.000 1.104 294 F HN -0.070 nan 8.300 nan 0.000 0.603 295 D N 1.049 121.510 120.400 0.102 0.000 2.687 295 D HA 0.281 4.919 4.640 -0.003 0.000 0.264 295 D C 0.901 177.220 176.300 0.031 0.000 1.091 295 D CA -0.614 53.456 54.000 0.117 0.000 1.123 295 D CB 0.425 41.299 40.800 0.125 0.000 1.407 295 D HN 0.154 nan 8.370 nan 0.000 0.591 296 M N -0.296 119.311 119.600 0.012 0.000 2.108 296 M HA -0.150 4.328 4.480 -0.003 0.000 0.257 296 M C 1.347 177.620 176.300 -0.045 0.000 1.071 296 M CA 1.838 57.114 55.300 -0.041 0.000 1.093 296 M CB -1.160 31.426 32.600 -0.023 0.000 1.345 296 M HN 0.384 nan 8.290 nan 0.000 0.403 297 K N 0.193 120.568 120.400 -0.042 0.000 2.365 297 K HA -0.047 4.271 4.320 -0.003 0.000 0.199 297 K C 1.266 177.803 176.600 -0.105 0.000 1.045 297 K CA 0.767 57.018 56.287 -0.060 0.000 0.962 297 K CB -0.426 32.044 32.500 -0.050 0.000 0.759 297 K HN 0.337 nan 8.250 nan 0.000 0.469 298 D N 0.276 120.578 120.400 -0.163 0.000 2.363 298 D HA 0.038 4.676 4.640 -0.003 0.000 0.226 298 D C -0.064 176.164 176.300 -0.120 0.000 1.020 298 D CA 0.578 54.403 54.000 -0.293 0.000 0.892 298 D CB 0.257 40.579 40.800 -0.797 0.000 0.900 298 D HN 0.224 nan 8.370 nan 0.000 0.531 299 I N 2.198 122.746 120.570 -0.038 0.000 2.410 299 I HA 0.158 4.326 4.170 -0.003 0.000 0.286 299 I C -0.294 175.812 176.117 -0.019 0.000 1.009 299 I CA -0.818 60.482 61.300 -0.001 0.000 1.111 299 I CB 1.471 39.478 38.000 0.011 0.000 1.262 299 I HN -0.329 nan 8.210 nan 0.000 0.443 300 K N 6.638 127.013 120.400 -0.042 0.000 2.378 300 K HA 0.591 4.909 4.320 -0.003 0.000 0.252 300 K C -1.431 175.102 176.600 -0.111 0.000 0.931 300 K CA -0.948 55.314 56.287 -0.042 0.000 0.794 300 K CB 2.917 35.386 32.500 -0.051 0.000 1.181 300 K HN 0.380 nan 8.250 nan 0.000 0.425 301 L N 3.168 124.323 121.223 -0.113 0.000 2.280 301 L HA 0.332 4.670 4.340 -0.003 0.000 0.287 301 L C -1.370 175.414 176.870 -0.143 0.000 1.023 301 L CA -0.830 53.845 54.840 -0.274 0.000 0.819 301 L CB 0.760 42.541 42.059 -0.463 0.000 1.212 301 L HN 0.530 nan 8.230 nan 0.000 0.420 302 L N 6.050 127.198 121.223 -0.124 0.000 2.289 302 L HA 0.509 4.847 4.340 -0.003 0.000 0.285 302 L C 0.422 177.285 176.870 -0.012 0.000 1.049 302 L CA 0.002 54.812 54.840 -0.050 0.000 0.804 302 L CB 0.747 42.781 42.059 -0.042 0.000 1.195 302 L HN 0.694 nan 8.230 nan 0.000 0.428 303 N N 1.580 120.294 118.700 0.023 0.000 2.861 303 N HA -0.276 4.462 4.740 -0.003 0.000 0.247 303 N C -0.938 174.625 175.510 0.089 0.000 1.117 303 N CA 0.422 53.495 53.050 0.037 0.000 0.703 303 N CB -1.553 36.948 38.487 0.024 0.000 1.052 303 N HN 0.565 nan 8.380 nan 0.000 0.555 304 Y N 1.794 122.061 120.300 -0.055 0.000 2.383 304 Y HA 0.437 4.985 4.550 -0.003 0.000 0.344 304 Y C -0.173 175.709 175.900 -0.031 0.000 0.986 304 Y CA -1.278 56.790 58.100 -0.053 0.000 1.175 304 Y CB 0.803 39.211 38.460 -0.087 0.000 1.152 304 Y HN 0.067 nan 8.280 nan 0.000 0.511 305 D N 9.095 129.299 120.400 -0.326 0.000 2.443 305 D HA 0.318 4.957 4.640 -0.003 0.000 0.281 305 D C -3.121 172.948 176.300 -0.384 0.000 1.210 305 D CA -1.903 51.909 54.000 -0.313 0.000 0.875 305 D CB 0.950 41.669 40.800 -0.135 0.000 1.125 305 D HN 0.303 nan 8.370 nan 0.000 0.503 306 P HA 0.263 nan 4.420 nan 0.000 0.285 306 P C -0.293 176.934 177.300 -0.122 0.000 1.269 306 P CA -0.497 62.394 63.100 -0.348 0.000 0.844 306 P CB 1.174 32.553 31.700 -0.536 0.000 1.094 307 Y N 0.701 120.934 120.300 -0.112 0.000 2.279 307 Y HA 0.143 4.691 4.550 -0.003 0.000 0.350 307 Y C -1.384 174.491 175.900 -0.042 0.000 1.288 307 Y CA -1.036 57.033 58.100 -0.052 0.000 1.547 307 Y CB -1.276 37.179 38.460 -0.007 0.000 1.381 307 Y HN 0.322 nan 8.280 nan 0.000 0.630 308 P HA 0.171 nan 4.420 nan 0.000 0.274 308 P C -1.207 176.162 177.300 0.115 0.000 1.246 308 P CA -0.275 62.886 63.100 0.102 0.000 0.795 308 P CB 0.491 32.248 31.700 0.095 0.000 1.006 309 A N 2.042 124.918 122.820 0.093 0.000 2.466 309 A HA 0.253 4.571 4.320 -0.003 0.000 0.238 309 A C 0.096 177.756 177.584 0.127 0.000 1.074 309 A CA 0.068 52.166 52.037 0.103 0.000 0.774 309 A CB -0.613 18.443 19.000 0.093 0.000 1.015 309 A HN 0.464 nan 8.150 nan 0.000 0.498 310 I N 2.134 122.801 120.570 0.162 0.000 2.388 310 I HA 0.212 4.381 4.170 -0.003 0.000 0.281 310 I C 0.028 176.291 176.117 0.242 0.000 1.046 310 I CA -0.573 60.861 61.300 0.224 0.000 1.187 310 I CB 0.520 38.727 38.000 0.346 0.000 1.351 310 I HN 0.835 nan 8.210 nan 0.000 0.472 311 K N 0.000 120.504 120.400 0.173 0.000 2.780 311 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 311 K CA 0.000 56.382 56.287 0.158 0.000 0.838 311 K CB 0.000 32.582 32.500 0.136 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543