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 1otw_1_B DATA FIRST_RESID 2 DATA SEQUENCE LITDTLSPQA FEEALRAKGD FYHIHHPYHI AMHNGDATRK QIQGWVANRF DATA SEQUENCE YYQTTIPLKD AAIMANCPDA QTRRKWVQRI LDHDGSHGED GGIEAWLRLG DATA SEQUENCE EAVGLSRDDL LSERHVLPGV RFAVDAYLNF ARRACWQEAA CSSLTELFAP DATA SEQUENCE QIHQSRLDSW PQHYPWIKEE GYFYFRSRLS QANRDVEHGL ALAKAYCDSA DATA SEQUENCE EKQNRMLEIL QFKLDILWSM LDAMTMAYAL QRPPYHTVTD KAAWHTTRLV DATA SEQUENCE LEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.886 176.870 0.026 0.000 1.165 2 L CA 0.000 54.859 54.840 0.031 0.000 0.813 2 L CB 0.000 42.071 42.059 0.019 0.000 0.961 3 I N 4.068 124.656 120.570 0.030 0.000 2.505 3 I HA 0.135 4.308 4.170 0.004 0.000 0.287 3 I C 1.035 177.152 176.117 0.000 0.000 1.104 3 I CA 0.401 61.713 61.300 0.020 0.000 1.387 3 I CB 1.036 39.049 38.000 0.022 0.000 1.404 3 I HN 0.714 nan 8.210 nan 0.000 0.528 4 T N 2.445 116.999 114.554 -0.001 0.000 2.988 4 T HA 0.044 4.396 4.350 0.004 0.000 0.240 4 T C 0.449 175.139 174.700 -0.018 0.000 1.014 4 T CA 0.127 62.221 62.100 -0.010 0.000 1.155 4 T CB 0.045 68.909 68.868 -0.006 0.000 0.872 4 T HN 0.475 nan 8.240 nan 0.000 0.440 5 D N 3.073 123.465 120.400 -0.012 0.000 2.295 5 D HA 0.242 4.885 4.640 0.004 0.000 0.248 5 D C -0.259 176.027 176.300 -0.024 0.000 1.154 5 D CA 0.026 54.015 54.000 -0.017 0.000 0.857 5 D CB 1.090 41.885 40.800 -0.008 0.000 1.117 5 D HN 0.114 nan 8.370 nan 0.000 0.468 6 T N 2.557 117.086 114.554 -0.042 0.000 2.867 6 T HA -0.026 4.326 4.350 0.004 0.000 0.290 6 T C 1.015 175.692 174.700 -0.037 0.000 1.025 6 T CA 0.196 62.259 62.100 -0.063 0.000 1.146 6 T CB 0.262 69.084 68.868 -0.076 0.000 1.024 6 T HN 0.136 nan 8.240 nan 0.000 0.519 7 L N 2.389 123.591 121.223 -0.036 0.000 2.469 7 L HA 0.457 4.799 4.340 0.004 0.000 0.253 7 L C 1.067 177.945 176.870 0.013 0.000 1.143 7 L CA -0.843 54.008 54.840 0.019 0.000 0.804 7 L CB 0.666 42.780 42.059 0.092 0.000 1.214 7 L HN 0.730 nan 8.230 nan 0.000 0.476 8 S N -1.399 114.336 115.700 0.060 0.000 2.638 8 S HA 0.401 4.873 4.470 0.004 0.000 0.298 8 S C -2.115 172.553 174.600 0.113 0.000 1.111 8 S CA -1.436 56.798 58.200 0.058 0.000 1.027 8 S CB 1.533 64.762 63.200 0.049 0.000 1.064 8 S HN 0.334 nan 8.310 nan 0.000 0.525 9 P HA -0.224 nan 4.420 nan 0.000 0.219 9 P C 1.108 178.496 177.300 0.147 0.000 1.149 9 P CA 1.585 64.770 63.100 0.143 0.000 0.835 9 P CB -0.005 31.753 31.700 0.096 0.000 0.778 10 Q N -2.037 117.829 119.800 0.110 0.000 2.324 10 Q HA 0.206 4.549 4.340 0.004 0.000 0.207 10 Q C 2.155 178.209 176.000 0.090 0.000 0.928 10 Q CA 1.204 57.057 55.803 0.084 0.000 0.890 10 Q CB -1.067 27.706 28.738 0.057 0.000 1.001 10 Q HN 0.177 nan 8.270 nan 0.000 0.517 11 A N 0.734 123.617 122.820 0.106 0.000 2.015 11 A HA -0.095 4.228 4.320 0.004 0.000 0.219 11 A C 1.797 179.480 177.584 0.164 0.000 1.163 11 A CA 0.906 53.008 52.037 0.108 0.000 0.646 11 A CB -0.613 18.443 19.000 0.093 0.000 0.806 11 A HN 0.274 nan 8.150 nan 0.000 0.448 12 F N 0.687 120.656 119.950 0.032 0.000 2.293 12 F HA 0.018 4.547 4.527 0.004 0.000 0.297 12 F C 1.961 177.792 175.800 0.050 0.000 1.089 12 F CA 1.474 59.497 58.000 0.039 0.000 1.377 12 F CB -0.238 38.782 39.000 0.033 0.000 1.051 12 F HN 0.389 nan 8.300 nan 0.000 0.511 13 E N -0.047 120.127 120.200 -0.043 0.000 2.204 13 E HA -0.187 4.165 4.350 0.004 0.000 0.195 13 E C 1.652 178.197 176.600 -0.092 0.000 0.990 13 E CA 1.208 57.529 56.400 -0.131 0.000 0.821 13 E CB 0.047 29.730 29.700 -0.029 0.000 0.750 13 E HN 0.413 nan 8.360 nan 0.000 0.477 14 E N -0.424 119.762 120.200 -0.025 0.000 2.371 14 E HA -0.028 4.324 4.350 0.004 0.000 0.194 14 E C 1.667 178.270 176.600 0.005 0.000 1.012 14 E CA 0.621 57.022 56.400 0.002 0.000 0.860 14 E CB 0.172 29.887 29.700 0.024 0.000 0.811 14 E HN 0.274 nan 8.360 nan 0.000 0.502 15 A N 1.388 124.205 122.820 -0.005 0.000 1.897 15 A HA -0.044 4.278 4.320 0.004 0.000 0.215 15 A C 2.314 179.890 177.584 -0.012 0.000 1.181 15 A CA 0.584 52.636 52.037 0.025 0.000 0.620 15 A CB -0.562 18.503 19.000 0.108 0.000 0.821 15 A HN 0.128 nan 8.150 nan 0.000 0.443 16 L N -0.697 120.433 121.223 -0.155 0.000 1.956 16 L HA -0.258 4.085 4.340 0.004 0.000 0.216 16 L C 2.911 179.844 176.870 0.105 0.000 1.073 16 L CA 1.981 56.756 54.840 -0.108 0.000 0.762 16 L CB -0.628 41.258 42.059 -0.287 0.000 0.889 16 L HN 0.383 nan 8.230 nan 0.000 0.433 17 R N -0.171 120.386 120.500 0.095 0.000 2.127 17 R HA -0.143 4.199 4.340 0.004 0.000 0.238 17 R C 2.296 178.714 176.300 0.197 0.000 1.134 17 R CA 1.198 57.459 56.100 0.269 0.000 0.975 17 R CB -0.534 29.852 30.300 0.144 0.000 0.865 17 R HN 0.402 nan 8.270 nan 0.000 0.447 18 A N 1.529 124.394 122.820 0.075 0.000 2.076 18 A HA -0.157 4.165 4.320 0.004 0.000 0.220 18 A C 1.756 179.311 177.584 -0.049 0.000 1.160 18 A CA 1.226 53.261 52.037 -0.003 0.000 0.653 18 A CB -0.207 18.795 19.000 0.003 0.000 0.801 18 A HN 0.078 nan 8.150 nan 0.000 0.455 19 K N -0.406 120.027 120.400 0.055 0.000 2.439 19 K HA -0.058 4.265 4.320 0.004 0.000 0.197 19 K C 1.839 178.334 176.600 -0.175 0.000 1.041 19 K CA 0.798 57.150 56.287 0.108 0.000 0.970 19 K CB -0.482 32.156 32.500 0.231 0.000 0.773 19 K HN 0.501 nan 8.250 nan 0.000 0.479 20 G N 1.436 109.887 108.800 -0.583 0.000 2.509 20 G HA2 -0.198 3.764 3.960 0.004 0.000 0.218 20 G HA3 -0.198 3.764 3.960 0.004 0.000 0.218 20 G C 0.926 175.542 174.900 -0.472 0.000 1.124 20 G CA 0.319 44.615 45.100 -1.341 0.000 0.776 20 G HN 0.228 nan 8.290 nan 0.000 0.547 21 D N 0.393 120.564 120.400 -0.382 0.000 2.263 21 D HA -0.067 4.575 4.640 0.004 0.000 0.208 21 D C 1.324 177.375 176.300 -0.414 0.000 0.971 21 D CA 0.642 54.377 54.000 -0.442 0.000 0.867 21 D CB -0.222 40.163 40.800 -0.691 0.000 0.929 21 D HN 0.514 nan 8.370 nan 0.000 0.492 22 F N -0.901 119.030 119.950 -0.033 0.000 2.641 22 F HA 0.121 4.650 4.527 0.004 0.000 0.302 22 F C 0.679 176.592 175.800 0.188 0.000 1.098 22 F CA -0.872 57.128 58.000 -0.001 0.000 1.318 22 F CB -0.046 38.895 39.000 -0.097 0.000 1.035 22 F HN -0.189 nan 8.300 nan 0.000 0.551 23 Y N 1.526 121.934 120.300 0.180 0.000 2.426 23 Y HA -0.052 4.501 4.550 0.004 0.000 0.344 23 Y C 2.044 178.188 175.900 0.407 0.000 1.256 23 Y CA -0.710 57.484 58.100 0.157 0.000 1.451 23 Y CB 0.317 38.720 38.460 -0.095 0.000 1.342 23 Y HN 0.304 nan 8.280 nan 0.000 0.600 24 H N 2.691 121.524 119.070 -0.394 0.000 2.563 24 H HA 0.020 4.578 4.556 0.004 0.000 0.272 24 H C 1.668 176.758 175.328 -0.396 0.000 1.005 24 H CA 0.793 56.688 56.048 -0.255 0.000 1.171 24 H CB -0.169 29.359 29.762 -0.390 0.000 1.351 24 H HN 0.758 nan 8.280 nan 0.000 0.602 25 I N 1.210 121.520 120.570 -0.433 0.000 2.614 25 I HA -0.212 3.960 4.170 0.004 0.000 0.258 25 I C 0.919 176.785 176.117 -0.419 0.000 1.189 25 I CA 0.748 61.610 61.300 -0.729 0.000 1.462 25 I CB -0.097 37.547 38.000 -0.594 0.000 1.092 25 I HN 0.445 nan 8.210 nan 0.000 0.442 26 H N -0.321 118.814 119.070 0.109 0.000 2.538 26 H HA 0.171 4.729 4.556 0.004 0.000 0.286 26 H C -0.129 175.362 175.328 0.271 0.000 1.035 26 H CA 0.024 56.206 56.048 0.223 0.000 1.169 26 H CB -0.507 29.421 29.762 0.277 0.000 1.417 26 H HN 0.299 nan 8.280 nan 0.000 0.567 27 H N 1.741 120.780 119.070 -0.052 0.000 2.552 27 H HA 0.118 4.676 4.556 0.004 0.000 0.311 27 H C -1.845 173.420 175.328 -0.105 0.000 1.071 27 H CA -2.276 53.525 56.048 -0.413 0.000 1.307 27 H CB 2.023 31.206 29.762 -0.963 0.000 1.416 27 H HN -0.033 nan 8.280 nan 0.000 0.464 28 P HA -0.233 nan 4.420 nan 0.000 0.218 28 P C 1.098 178.490 177.300 0.152 0.000 1.150 28 P CA 1.368 64.499 63.100 0.052 0.000 0.841 28 P CB -0.130 31.557 31.700 -0.022 0.000 0.784 29 Y N -1.144 119.322 120.300 0.276 0.000 2.163 29 Y HA -0.241 4.311 4.550 0.003 0.000 0.288 29 Y C 2.770 178.648 175.900 -0.036 0.000 1.136 29 Y CA 1.665 59.825 58.100 0.099 0.000 1.147 29 Y CB -0.712 37.764 38.460 0.026 0.000 0.987 29 Y HN 0.064 nan 8.280 nan 0.000 0.509 30 H N 0.191 119.304 119.070 0.071 0.000 2.387 30 H HA -0.143 4.415 4.556 0.004 0.000 0.299 30 H C 2.097 177.380 175.328 -0.076 0.000 1.090 30 H CA 2.131 58.120 56.048 -0.098 0.000 1.332 30 H CB -0.204 29.439 29.762 -0.198 0.000 1.386 30 H HN 0.445 nan 8.280 nan 0.000 0.516 31 I N 0.580 121.210 120.570 0.099 0.000 2.394 31 I HA -0.194 3.978 4.170 0.004 0.000 0.251 31 I C 2.778 178.869 176.117 -0.043 0.000 1.136 31 I CA 0.868 62.224 61.300 0.092 0.000 1.425 31 I CB -0.275 37.790 38.000 0.108 0.000 1.079 31 I HN 0.236 nan 8.210 nan 0.000 0.425 32 A N 0.239 122.983 122.820 -0.128 0.000 2.016 32 A HA -0.077 4.245 4.320 0.004 0.000 0.217 32 A C 2.327 179.776 177.584 -0.225 0.000 1.162 32 A CA 0.921 52.848 52.037 -0.184 0.000 0.662 32 A CB -0.321 18.545 19.000 -0.223 0.000 0.812 32 A HN 0.295 nan 8.150 nan 0.000 0.450 33 M N -1.719 117.694 119.600 -0.312 0.000 2.288 33 M HA -0.076 4.406 4.480 0.004 0.000 0.266 33 M C 2.100 178.334 176.300 -0.110 0.000 1.072 33 M CA 1.437 56.545 55.300 -0.320 0.000 1.132 33 M CB -0.331 31.938 32.600 -0.551 0.000 1.386 33 M HN 0.663 nan 8.290 nan 0.000 0.432 34 H N 0.728 119.644 119.070 -0.256 0.000 2.502 34 H HA 0.024 4.582 4.556 0.004 0.000 0.283 34 H C 1.228 176.468 175.328 -0.147 0.000 1.015 34 H CA 1.282 57.256 56.048 -0.123 0.000 1.298 34 H CB 0.093 29.789 29.762 -0.109 0.000 1.411 34 H HN 0.251 nan 8.280 nan 0.000 0.556 35 N N -0.610 117.908 118.700 -0.302 0.000 2.299 35 N HA 0.119 4.861 4.740 0.004 0.000 0.187 35 N C 1.162 176.242 175.510 -0.715 0.000 1.099 35 N CA 0.882 53.615 53.050 -0.528 0.000 0.867 35 N CB 0.729 39.008 38.487 -0.347 0.000 0.974 35 N HN 0.526 nan 8.380 nan 0.000 0.477 36 G N 0.450 108.938 108.800 -0.519 0.000 2.175 36 G HA2 -0.233 3.729 3.960 0.004 0.000 0.244 36 G HA3 -0.233 3.729 3.960 0.004 0.000 0.244 36 G C 0.449 175.151 174.900 -0.331 0.000 0.982 36 G CA 0.276 44.971 45.100 -0.675 0.000 0.641 36 G HN 0.331 nan 8.290 nan 0.000 0.527 37 D N 0.779 121.061 120.400 -0.196 0.000 2.363 37 D HA 0.274 4.917 4.640 0.004 0.000 0.220 37 D C 1.614 177.881 176.300 -0.055 0.000 0.994 37 D CA 0.939 54.870 54.000 -0.115 0.000 0.890 37 D CB 0.230 40.953 40.800 -0.128 0.000 0.906 37 D HN 0.738 nan 8.370 nan 0.000 0.530 38 A N 1.302 124.123 122.820 0.001 0.000 2.354 38 A HA 0.362 4.685 4.320 0.004 0.000 0.269 38 A C 0.873 178.490 177.584 0.056 0.000 1.109 38 A CA -0.392 51.604 52.037 -0.069 0.000 0.800 38 A CB 0.566 19.411 19.000 -0.260 0.000 1.045 38 A HN 0.122 nan 8.150 nan 0.000 0.489 39 T N -0.437 114.112 114.554 -0.007 0.000 2.810 39 T HA 0.304 4.656 4.350 0.004 0.000 0.277 39 T C 1.274 176.001 174.700 0.045 0.000 0.973 39 T CA -0.241 61.883 62.100 0.039 0.000 0.949 39 T CB 0.674 69.545 68.868 0.005 0.000 1.075 39 T HN 0.647 nan 8.240 nan 0.000 0.537 40 R N 0.124 120.642 120.500 0.029 0.000 2.066 40 R HA -0.062 4.280 4.340 0.004 0.000 0.232 40 R C 2.503 178.804 176.300 0.002 0.000 1.131 40 R CA 1.779 57.885 56.100 0.009 0.000 0.955 40 R CB -0.429 29.696 30.300 -0.292 0.000 0.851 40 R HN 0.823 nan 8.270 nan 0.000 0.432 41 K N 0.565 120.946 120.400 -0.033 0.000 2.057 41 K HA -0.192 4.130 4.320 0.004 0.000 0.207 41 K C 2.061 178.577 176.600 -0.141 0.000 1.049 41 K CA 1.662 57.922 56.287 -0.045 0.000 0.931 41 K CB 0.025 32.533 32.500 0.013 0.000 0.714 41 K HN 0.243 nan 8.250 nan 0.000 0.440 42 Q N 0.388 120.136 119.800 -0.087 0.000 2.030 42 Q HA -0.190 4.153 4.340 0.004 0.000 0.204 42 Q C 2.224 178.193 176.000 -0.051 0.000 0.986 42 Q CA 2.074 57.832 55.803 -0.076 0.000 0.843 42 Q CB -0.248 28.462 28.738 -0.046 0.000 0.904 42 Q HN 0.377 nan 8.270 nan 0.000 0.420 43 I N 0.720 121.233 120.570 -0.094 0.000 2.286 43 I HA -0.311 3.861 4.170 0.004 0.000 0.248 43 I C 2.420 178.596 176.117 0.098 0.000 1.115 43 I CA 1.259 62.504 61.300 -0.093 0.000 1.392 43 I CB -0.168 37.633 38.000 -0.332 0.000 1.065 43 I HN 0.277 nan 8.210 nan 0.000 0.418 44 Q N 0.184 120.008 119.800 0.040 0.000 2.016 44 Q HA -0.121 4.222 4.340 0.004 0.000 0.200 44 Q C 2.440 178.443 176.000 0.004 0.000 0.978 44 Q CA 1.558 57.389 55.803 0.046 0.000 0.833 44 Q CB -0.558 28.187 28.738 0.012 0.000 0.895 44 Q HN 0.617 nan 8.270 nan 0.000 0.427 45 G N 0.535 109.199 108.800 -0.225 0.000 2.476 45 G HA2 -0.300 3.662 3.960 0.004 0.000 0.218 45 G HA3 -0.300 3.662 3.960 0.004 0.000 0.218 45 G C 1.013 175.933 174.900 0.033 0.000 1.164 45 G CA 0.836 45.710 45.100 -0.377 0.000 0.768 45 G HN 0.490 nan 8.290 nan 0.000 0.560 46 W N 0.686 121.960 121.300 -0.044 0.000 2.338 46 W HA -0.079 4.583 4.660 0.003 0.000 0.304 46 W C 2.487 179.139 176.519 0.222 0.000 1.212 46 W CA 1.730 59.143 57.345 0.114 0.000 1.264 46 W CB -0.241 29.346 29.460 0.212 0.000 1.142 46 W HN 0.046 nan 8.180 nan 0.000 0.512 47 V N 0.744 120.899 119.914 0.401 0.000 2.453 47 V HA -0.197 3.925 4.120 0.004 0.000 0.247 47 V C 2.397 178.658 176.094 0.279 0.000 1.048 47 V CA 1.930 64.475 62.300 0.409 0.000 1.049 47 V CB -1.257 30.819 31.823 0.420 0.000 0.672 47 V HN 0.285 nan 8.190 nan 0.000 0.457 48 A N -0.109 122.808 122.820 0.161 0.000 1.897 48 A HA -0.176 4.146 4.320 0.004 0.000 0.215 48 A C 2.086 179.750 177.584 0.134 0.000 1.181 48 A CA 1.692 53.807 52.037 0.130 0.000 0.620 48 A CB -0.556 18.474 19.000 0.050 0.000 0.821 48 A HN 0.589 nan 8.150 nan 0.000 0.443 49 N N -0.642 118.092 118.700 0.057 0.000 2.216 49 N HA -0.094 4.648 4.740 0.004 0.000 0.183 49 N C 1.754 177.202 175.510 -0.103 0.000 1.017 49 N CA 0.677 53.720 53.050 -0.011 0.000 0.861 49 N CB -0.216 38.246 38.487 -0.041 0.000 0.986 49 N HN 0.255 nan 8.380 nan 0.000 0.428 50 R N 0.521 120.839 120.500 -0.303 0.000 2.193 50 R HA -0.062 4.281 4.340 0.004 0.000 0.229 50 R C 1.745 177.768 176.300 -0.461 0.000 1.110 50 R CA 0.318 56.119 56.100 -0.498 0.000 0.988 50 R CB -0.689 29.041 30.300 -0.950 0.000 0.871 50 R HN 0.262 nan 8.270 nan 0.000 0.458 51 F N 0.162 119.846 119.950 -0.444 0.000 2.293 51 F HA -0.217 4.312 4.527 0.004 0.000 0.300 51 F C 1.979 177.663 175.800 -0.194 0.000 1.086 51 F CA 0.825 58.578 58.000 -0.411 0.000 1.375 51 F CB -0.323 38.590 39.000 -0.145 0.000 1.045 51 F HN -0.022 nan 8.300 nan 0.000 0.516 52 Y N -0.714 119.438 120.300 -0.248 0.000 2.181 52 Y HA -0.275 4.278 4.550 0.004 0.000 0.288 52 Y C 2.354 178.100 175.900 -0.255 0.000 1.146 52 Y CA 2.107 60.060 58.100 -0.245 0.000 1.164 52 Y CB -1.064 37.327 38.460 -0.115 0.000 0.982 52 Y HN 0.231 nan 8.280 nan 0.000 0.515 53 Y N 0.677 120.807 120.300 -0.284 0.000 2.145 53 Y HA -0.285 4.268 4.550 0.004 0.000 0.286 53 Y C 2.378 178.015 175.900 -0.439 0.000 1.145 53 Y CA 2.121 60.033 58.100 -0.313 0.000 1.148 53 Y CB -0.428 37.873 38.460 -0.266 0.000 0.981 53 Y HN 0.127 nan 8.280 nan 0.000 0.507 54 Q N -0.410 119.084 119.800 -0.511 0.000 1.993 54 Q HA -0.164 4.179 4.340 0.004 0.000 0.202 54 Q C 2.334 177.942 176.000 -0.654 0.000 0.984 54 Q CA 2.351 57.787 55.803 -0.612 0.000 0.837 54 Q CB -1.605 26.753 28.738 -0.634 0.000 0.902 54 Q HN 0.641 nan 8.270 nan 0.000 0.423 55 T N -2.166 111.912 114.554 -0.794 0.000 3.139 55 T HA -0.031 4.322 4.350 0.004 0.000 0.267 55 T C 1.484 175.858 174.700 -0.545 0.000 1.164 55 T CA 1.376 63.080 62.100 -0.660 0.000 1.075 55 T CB -0.189 68.229 68.868 -0.750 0.000 0.904 55 T HN 0.115 nan 8.240 nan 0.000 0.540 56 T N 1.655 115.845 114.554 -0.606 0.000 3.031 56 T HA 0.225 4.578 4.350 0.004 0.000 0.254 56 T C 1.793 176.221 174.700 -0.453 0.000 1.060 56 T CA -0.016 61.771 62.100 -0.523 0.000 1.135 56 T CB -0.077 68.457 68.868 -0.556 0.000 0.896 56 T HN 0.230 nan 8.240 nan 0.000 0.472 57 I N 2.156 122.396 120.570 -0.552 0.000 2.181 57 I HA -0.134 4.039 4.170 0.004 0.000 0.247 57 I C -0.822 175.109 176.117 -0.310 0.000 1.081 57 I CA 1.437 62.449 61.300 -0.480 0.000 1.340 57 I CB -2.388 35.213 38.000 -0.666 0.000 1.036 57 I HN 0.220 nan 8.210 nan 0.000 0.417 58 P HA -0.054 nan 4.420 nan 0.000 0.218 58 P C 2.294 179.525 177.300 -0.115 0.000 1.152 58 P CA 1.020 64.037 63.100 -0.139 0.000 0.826 58 P CB -0.010 31.623 31.700 -0.111 0.000 0.790 59 L N -0.172 120.952 121.223 -0.165 0.000 2.017 59 L HA -0.169 4.173 4.340 0.004 0.000 0.208 59 L C 2.615 179.411 176.870 -0.123 0.000 1.073 59 L CA 1.555 56.314 54.840 -0.135 0.000 0.745 59 L CB -1.019 40.942 42.059 -0.164 0.000 0.894 59 L HN -0.007 nan 8.230 nan 0.000 0.432 60 K N 0.306 120.599 120.400 -0.178 0.000 2.103 60 K HA -0.171 4.151 4.320 0.004 0.000 0.204 60 K C 1.474 178.026 176.600 -0.080 0.000 1.052 60 K CA 1.613 57.776 56.287 -0.207 0.000 0.945 60 K CB -0.161 32.082 32.500 -0.428 0.000 0.722 60 K HN 0.278 nan 8.250 nan 0.000 0.443 61 D N 0.658 121.068 120.400 0.015 0.000 2.149 61 D HA -0.039 4.604 4.640 0.004 0.000 0.201 61 D C 1.796 178.192 176.300 0.161 0.000 0.972 61 D CA 1.129 55.284 54.000 0.259 0.000 0.835 61 D CB 0.001 40.958 40.800 0.262 0.000 0.966 61 D HN 0.300 nan 8.370 nan 0.000 0.476 62 A N 1.430 124.279 122.820 0.049 0.000 1.883 62 A HA -0.133 4.189 4.320 0.004 0.000 0.217 62 A C 2.351 179.919 177.584 -0.026 0.000 1.186 62 A CA 2.350 54.393 52.037 0.011 0.000 0.624 62 A CB -0.713 18.276 19.000 -0.018 0.000 0.822 62 A HN 0.240 nan 8.150 nan 0.000 0.444 63 A N -0.207 122.584 122.820 -0.048 0.000 1.902 63 A HA -0.086 4.236 4.320 0.004 0.000 0.217 63 A C 2.132 179.660 177.584 -0.094 0.000 1.181 63 A CA 1.511 53.506 52.037 -0.071 0.000 0.623 63 A CB -0.620 18.332 19.000 -0.081 0.000 0.818 63 A HN 0.508 nan 8.150 nan 0.000 0.443 64 I N -0.814 119.688 120.570 -0.114 0.000 2.208 64 I HA -0.326 3.847 4.170 0.004 0.000 0.245 64 I C 2.706 178.687 176.117 -0.227 0.000 1.097 64 I CA 1.703 62.882 61.300 -0.201 0.000 1.363 64 I CB -0.286 37.490 38.000 -0.372 0.000 1.051 64 I HN 0.356 nan 8.210 nan 0.000 0.413 65 M N -0.095 119.399 119.600 -0.176 0.000 2.296 65 M HA -0.143 4.339 4.480 0.004 0.000 0.265 65 M C 2.310 178.522 176.300 -0.146 0.000 1.064 65 M CA 1.559 56.761 55.300 -0.163 0.000 1.109 65 M CB -0.326 32.246 32.600 -0.047 0.000 1.396 65 M HN 0.293 nan 8.290 nan 0.000 0.430 66 A N -0.141 122.615 122.820 -0.106 0.000 2.119 66 A HA -0.048 4.274 4.320 0.004 0.000 0.216 66 A C 1.581 179.111 177.584 -0.091 0.000 1.152 66 A CA 1.181 53.167 52.037 -0.085 0.000 0.708 66 A CB -0.345 18.618 19.000 -0.062 0.000 0.805 66 A HN 0.408 nan 8.150 nan 0.000 0.460 67 N N -1.440 117.198 118.700 -0.103 0.000 2.236 67 N HA 0.074 4.816 4.740 0.004 0.000 0.196 67 N C -0.450 175.018 175.510 -0.070 0.000 1.114 67 N CA 0.206 53.223 53.050 -0.055 0.000 0.859 67 N CB 0.385 38.857 38.487 -0.026 0.000 0.982 67 N HN 0.396 nan 8.380 nan 0.000 0.493 68 C N 2.495 121.630 119.300 -0.275 0.000 2.321 68 C HA 0.515 4.977 4.460 0.004 0.000 0.323 68 C C -1.623 173.060 174.990 -0.512 0.000 1.191 68 C CA -1.772 56.821 59.018 -0.709 0.000 1.455 68 C CB 0.832 27.943 27.740 -1.048 0.000 2.083 68 C HN 0.168 nan 8.230 nan 0.000 0.442 69 P HA 0.084 nan 4.420 nan 0.000 0.245 69 P C 0.043 177.213 177.300 -0.217 0.000 1.206 69 P CA 0.657 63.630 63.100 -0.213 0.000 0.781 69 P CB -0.067 31.574 31.700 -0.099 0.000 0.994 70 D N 0.731 120.928 120.400 -0.338 0.000 2.367 70 D HA 0.200 4.842 4.640 0.004 0.000 0.255 70 D C 1.438 177.608 176.300 -0.217 0.000 1.300 70 D CA 0.048 53.897 54.000 -0.252 0.000 0.959 70 D CB 0.771 41.367 40.800 -0.341 0.000 1.064 70 D HN -0.057 nan 8.370 nan 0.000 0.509 71 A N 4.132 126.875 122.820 -0.129 0.000 1.940 71 A HA -0.303 4.019 4.320 0.004 0.000 0.221 71 A C 1.976 179.519 177.584 -0.068 0.000 1.190 71 A CA 1.633 53.616 52.037 -0.090 0.000 0.647 71 A CB -0.349 18.617 19.000 -0.056 0.000 0.821 71 A HN 0.542 nan 8.150 nan 0.000 0.457 72 Q N -0.842 118.924 119.800 -0.056 0.000 2.079 72 Q HA -0.075 4.267 4.340 0.004 0.000 0.200 72 Q C 2.205 178.203 176.000 -0.004 0.000 0.974 72 Q CA 2.194 57.983 55.803 -0.024 0.000 0.840 72 Q CB -0.772 27.962 28.738 -0.007 0.000 0.898 72 Q HN 0.690 nan 8.270 nan 0.000 0.430 73 T N 0.081 114.617 114.554 -0.029 0.000 2.788 73 T HA -0.090 4.263 4.350 0.004 0.000 0.268 73 T C 1.634 176.388 174.700 0.090 0.000 1.044 73 T CA 1.083 63.215 62.100 0.053 0.000 1.139 73 T CB -0.100 68.649 68.868 -0.198 0.000 0.867 73 T HN 0.265 nan 8.240 nan 0.000 0.454 74 R N 0.674 121.149 120.500 -0.042 0.000 2.115 74 R HA 0.075 4.417 4.340 0.004 0.000 0.230 74 R C 2.705 179.047 176.300 0.071 0.000 1.111 74 R CA 0.871 56.975 56.100 0.008 0.000 0.976 74 R CB -0.159 30.098 30.300 -0.071 0.000 0.870 74 R HN 0.329 nan 8.270 nan 0.000 0.445 75 R N 0.694 121.218 120.500 0.040 0.000 2.092 75 R HA -0.107 4.235 4.340 0.004 0.000 0.231 75 R C 2.078 178.407 176.300 0.049 0.000 1.119 75 R CA 1.466 57.583 56.100 0.029 0.000 0.970 75 R CB 0.040 30.341 30.300 0.002 0.000 0.864 75 R HN 0.103 nan 8.270 nan 0.000 0.440 76 K N -0.514 119.937 120.400 0.084 0.000 2.001 76 K HA -0.158 4.164 4.320 0.004 0.000 0.208 76 K C 1.808 178.520 176.600 0.186 0.000 1.048 76 K CA 1.192 57.541 56.287 0.105 0.000 0.932 76 K CB -0.209 32.321 32.500 0.051 0.000 0.715 76 K HN 0.278 nan 8.250 nan 0.000 0.437 77 W N 0.966 122.330 121.300 0.107 0.000 2.425 77 W HA -0.115 4.548 4.660 0.004 0.000 0.277 77 W C 1.583 178.123 176.519 0.035 0.000 1.231 77 W CA 0.984 58.379 57.345 0.083 0.000 1.248 77 W CB 0.014 29.493 29.460 0.032 0.000 1.117 77 W HN -0.093 nan 8.180 nan 0.000 0.568 78 V N 1.353 121.369 119.914 0.170 0.000 3.241 78 V HA -0.245 3.877 4.120 0.004 0.000 0.269 78 V C 2.139 178.234 176.094 0.001 0.000 1.151 78 V CA 2.109 64.457 62.300 0.079 0.000 1.158 78 V CB -0.339 31.519 31.823 0.059 0.000 0.764 78 V HN 0.132 nan 8.190 nan 0.000 0.508 79 Q N 0.407 120.188 119.800 -0.032 0.000 2.311 79 Q HA -0.092 4.250 4.340 0.004 0.000 0.203 79 Q C 2.111 178.056 176.000 -0.091 0.000 0.954 79 Q CA 1.470 57.238 55.803 -0.058 0.000 0.885 79 Q CB -0.244 28.458 28.738 -0.060 0.000 0.963 79 Q HN 0.621 nan 8.270 nan 0.000 0.471 80 R N -0.465 119.943 120.500 -0.153 0.000 2.148 80 R HA -0.006 4.336 4.340 0.004 0.000 0.227 80 R C 1.938 178.237 176.300 -0.002 0.000 1.103 80 R CA 1.458 57.471 56.100 -0.146 0.000 0.983 80 R CB -0.154 29.933 30.300 -0.354 0.000 0.874 80 R HN 0.348 nan 8.270 nan 0.000 0.451 81 I N 0.228 120.792 120.570 -0.010 0.000 2.400 81 I HA -0.174 3.998 4.170 0.004 0.000 0.248 81 I C 2.127 178.254 176.117 0.017 0.000 1.109 81 I CA 0.780 62.097 61.300 0.028 0.000 1.425 81 I CB -0.264 37.749 38.000 0.022 0.000 1.094 81 I HN 0.118 nan 8.210 nan 0.000 0.425 82 L N 0.803 122.017 121.223 -0.015 0.000 2.043 82 L HA -0.287 4.055 4.340 0.004 0.000 0.212 82 L C 2.243 179.092 176.870 -0.035 0.000 1.075 82 L CA 1.516 56.336 54.840 -0.033 0.000 0.752 82 L CB -0.738 41.295 42.059 -0.043 0.000 0.891 82 L HN 0.277 nan 8.230 nan 0.000 0.432 83 D N -0.820 119.547 120.400 -0.056 0.000 2.106 83 D HA -0.214 4.428 4.640 0.004 0.000 0.191 83 D C 2.076 178.301 176.300 -0.124 0.000 0.997 83 D CA 1.706 55.634 54.000 -0.121 0.000 0.834 83 D CB -0.184 40.492 40.800 -0.207 0.000 0.956 83 D HN 0.443 nan 8.370 nan 0.000 0.448 84 H N -0.577 118.502 119.070 0.015 0.000 2.415 84 H HA 0.035 4.593 4.556 0.004 0.000 0.297 84 H C 1.323 176.674 175.328 0.039 0.000 1.048 84 H CA 1.018 57.097 56.048 0.051 0.000 1.365 84 H CB 0.288 30.060 29.762 0.017 0.000 1.421 84 H HN -0.009 nan 8.280 nan 0.000 0.533 85 D N -0.181 120.287 120.400 0.114 0.000 2.277 85 D HA 0.084 4.726 4.640 0.004 0.000 0.208 85 D C 0.840 177.159 176.300 0.031 0.000 0.962 85 D CA 1.094 55.129 54.000 0.059 0.000 0.865 85 D CB -0.169 40.644 40.800 0.021 0.000 0.939 85 D HN 0.493 nan 8.370 nan 0.000 0.510 86 G N 0.356 109.163 108.800 0.012 0.000 2.778 86 G HA2 -0.266 3.697 3.960 0.004 0.000 0.686 86 G HA3 -0.266 3.697 3.960 0.004 0.000 0.686 86 G C 0.816 175.668 174.900 -0.080 0.000 1.309 86 G CA 0.322 45.415 45.100 -0.012 0.000 0.904 86 G HN 0.137 nan 8.290 nan 0.000 0.593 87 S N 0.429 116.047 115.700 -0.137 0.000 2.383 87 S HA -0.125 4.347 4.470 0.004 0.000 0.229 87 S C 1.440 175.674 174.600 -0.611 0.000 1.030 87 S CA 2.081 60.051 58.200 -0.383 0.000 1.002 87 S CB -0.198 62.766 63.200 -0.395 0.000 0.829 87 S HN 0.851 nan 8.310 nan 0.000 0.467 88 H N -2.144 116.934 119.070 0.013 0.000 3.650 88 H HA 0.327 4.885 4.556 0.004 0.000 0.260 88 H C 1.149 176.483 175.328 0.010 0.000 1.194 88 H CA 0.594 56.648 56.048 0.011 0.000 1.135 88 H CB 0.929 30.696 29.762 0.007 0.000 1.612 88 H HN 0.515 nan 8.280 nan 0.000 0.703 89 G N 1.342 110.206 108.800 0.106 0.000 3.675 89 G HA2 -0.203 3.759 3.960 0.004 0.000 0.206 89 G HA3 -0.203 3.759 3.960 0.004 0.000 0.206 89 G C 0.801 175.730 174.900 0.048 0.000 1.086 89 G CA 0.338 45.483 45.100 0.075 0.000 0.894 89 G HN 0.340 nan 8.290 nan 0.000 0.412 90 E N 0.958 121.184 120.200 0.044 0.000 2.508 90 E HA 0.255 4.607 4.350 0.004 0.000 0.217 90 E C -0.035 176.563 176.600 -0.004 0.000 0.896 90 E CA 0.243 56.650 56.400 0.011 0.000 1.118 90 E CB 0.348 30.046 29.700 -0.004 0.000 1.133 90 E HN 0.429 nan 8.360 nan 0.000 0.526 91 D N 0.995 121.406 120.400 0.019 0.000 2.387 91 D HA 0.573 5.215 4.640 0.004 0.000 0.251 91 D C 0.763 177.081 176.300 0.029 0.000 1.141 91 D CA -0.227 53.779 54.000 0.010 0.000 0.987 91 D CB 0.875 41.694 40.800 0.032 0.000 1.116 91 D HN 0.209 nan 8.370 nan 0.000 0.491 92 G N -2.324 106.503 108.800 0.046 0.000 2.316 92 G HA2 0.368 4.330 3.960 0.004 0.000 0.468 92 G HA3 0.368 4.330 3.960 0.004 0.000 0.468 92 G C 0.446 175.441 174.900 0.159 0.000 1.523 92 G CA -0.250 44.903 45.100 0.088 0.000 0.972 92 G HN 0.618 nan 8.290 nan 0.000 0.667 93 G N -0.662 108.252 108.800 0.191 0.000 2.534 93 G HA2 0.154 4.116 3.960 0.004 0.000 0.217 93 G HA3 0.154 4.116 3.960 0.004 0.000 0.217 93 G C 1.519 176.759 174.900 0.566 0.000 1.128 93 G CA 1.313 46.666 45.100 0.422 0.000 0.784 93 G HN 0.627 nan 8.290 nan 0.000 0.542 94 I N -0.390 120.412 120.570 0.387 0.000 2.628 94 I HA 0.041 4.213 4.170 0.004 0.000 0.255 94 I C 2.423 178.768 176.117 0.379 0.000 1.119 94 I CA 0.258 61.791 61.300 0.388 0.000 1.448 94 I CB 0.077 38.230 38.000 0.256 0.000 1.133 94 I HN 0.035 nan 8.210 nan 0.000 0.438 95 E N 1.377 121.714 120.200 0.228 0.000 2.038 95 E HA -0.235 4.117 4.350 0.004 0.000 0.195 95 E C 2.250 178.905 176.600 0.093 0.000 1.000 95 E CA 1.650 58.123 56.400 0.121 0.000 0.803 95 E CB -0.360 29.369 29.700 0.047 0.000 0.750 95 E HN 0.444 nan 8.360 nan 0.000 0.448 96 A N 1.057 123.953 122.820 0.126 0.000 2.019 96 A HA -0.174 4.149 4.320 0.004 0.000 0.219 96 A C 1.991 179.647 177.584 0.119 0.000 1.164 96 A CA 1.064 53.151 52.037 0.084 0.000 0.644 96 A CB -0.862 18.289 19.000 0.253 0.000 0.805 96 A HN 0.432 nan 8.150 nan 0.000 0.449 97 W N 0.257 121.590 121.300 0.055 0.000 2.441 97 W HA -0.051 4.611 4.660 0.003 0.000 0.302 97 W C 1.691 178.141 176.519 -0.114 0.000 1.191 97 W CA 1.214 58.522 57.345 -0.062 0.000 1.327 97 W CB -0.399 29.053 29.460 -0.013 0.000 1.128 97 W HN 0.308 nan 8.180 nan 0.000 0.522 98 L N 0.479 121.766 121.223 0.107 0.000 2.137 98 L HA -0.282 4.061 4.340 0.004 0.000 0.213 98 L C 2.712 179.501 176.870 -0.135 0.000 1.085 98 L CA 1.537 56.298 54.840 -0.132 0.000 0.760 98 L CB -0.657 41.338 42.059 -0.106 0.000 0.893 98 L HN -0.078 nan 8.230 nan 0.000 0.434 99 R N -0.547 119.881 120.500 -0.121 0.000 2.073 99 R HA -0.146 4.197 4.340 0.004 0.000 0.229 99 R C 2.197 178.374 176.300 -0.205 0.000 1.120 99 R CA 1.149 57.162 56.100 -0.145 0.000 0.967 99 R CB -0.299 29.911 30.300 -0.149 0.000 0.862 99 R HN 0.196 nan 8.270 nan 0.000 0.436 100 L N 0.275 121.293 121.223 -0.342 0.000 2.265 100 L HA 0.006 4.348 4.340 0.004 0.000 0.215 100 L C 1.786 178.458 176.870 -0.330 0.000 1.117 100 L CA 1.817 56.372 54.840 -0.474 0.000 0.782 100 L CB -0.489 40.988 42.059 -0.970 0.000 0.914 100 L HN 0.151 nan 8.230 nan 0.000 0.441 101 G N -0.946 107.700 108.800 -0.256 0.000 2.434 101 G HA2 -0.261 3.701 3.960 0.004 0.000 0.214 101 G HA3 -0.261 3.701 3.960 0.004 0.000 0.214 101 G C 1.363 176.211 174.900 -0.087 0.000 1.202 101 G CA 0.664 45.687 45.100 -0.129 0.000 0.788 101 G HN 0.441 nan 8.290 nan 0.000 0.539 102 E N 0.380 120.523 120.200 -0.094 0.000 2.108 102 E HA -0.207 4.146 4.350 0.004 0.000 0.203 102 E C 2.689 179.272 176.600 -0.028 0.000 1.022 102 E CA 1.621 57.987 56.400 -0.056 0.000 0.823 102 E CB -0.298 29.366 29.700 -0.061 0.000 0.744 102 E HN 0.388 nan 8.360 nan 0.000 0.456 103 A N -0.021 122.764 122.820 -0.058 0.000 2.209 103 A HA -0.052 4.270 4.320 0.004 0.000 0.212 103 A C 1.824 179.409 177.584 0.003 0.000 1.158 103 A CA 1.197 53.211 52.037 -0.038 0.000 0.742 103 A CB -0.137 18.799 19.000 -0.106 0.000 0.790 103 A HN 0.247 nan 8.150 nan 0.000 0.472 104 V N -4.853 115.080 119.914 0.032 0.000 3.214 104 V HA 0.594 4.717 4.120 0.004 0.000 0.330 104 V C 0.924 177.153 176.094 0.224 0.000 1.403 104 V CA 0.320 62.721 62.300 0.167 0.000 1.143 104 V CB -0.759 31.121 31.823 0.094 0.000 1.098 104 V HN 1.315 nan 8.190 nan 0.000 0.463 105 G N 0.928 109.802 108.800 0.124 0.000 2.160 105 G HA2 -0.204 3.759 3.960 0.004 0.000 0.244 105 G HA3 -0.204 3.759 3.960 0.004 0.000 0.244 105 G C -0.314 174.602 174.900 0.028 0.000 1.022 105 G CA 0.496 45.643 45.100 0.078 0.000 0.741 105 G HN 0.603 nan 8.290 nan 0.000 0.508 106 L N 0.874 122.099 121.223 0.003 0.000 2.334 106 L HA 0.666 5.008 4.340 0.004 0.000 0.273 106 L C 1.364 178.204 176.870 -0.050 0.000 1.013 106 L CA -0.505 54.313 54.840 -0.037 0.000 0.816 106 L CB 1.821 43.842 42.059 -0.064 0.000 1.278 106 L HN 0.383 nan 8.230 nan 0.000 0.431 107 S N 1.625 117.292 115.700 -0.054 0.000 2.602 107 S HA 0.269 4.742 4.470 0.004 0.000 0.257 107 S C 0.943 175.495 174.600 -0.080 0.000 1.250 107 S CA -0.472 57.699 58.200 -0.050 0.000 0.986 107 S CB 0.659 63.841 63.200 -0.030 0.000 1.040 107 S HN 0.616 nan 8.310 nan 0.000 0.562 108 R N -0.042 120.416 120.500 -0.071 0.000 2.112 108 R HA 0.058 4.400 4.340 0.004 0.000 0.216 108 R C 1.845 178.093 176.300 -0.085 0.000 1.080 108 R CA 1.110 57.151 56.100 -0.098 0.000 0.996 108 R CB -0.576 29.686 30.300 -0.063 0.000 0.902 108 R HN 0.791 nan 8.270 nan 0.000 0.449 109 D N 1.013 121.390 120.400 -0.038 0.000 2.144 109 D HA -0.158 4.485 4.640 0.004 0.000 0.200 109 D C 1.297 177.599 176.300 0.004 0.000 0.978 109 D CA 1.140 55.138 54.000 -0.003 0.000 0.833 109 D CB 0.005 40.812 40.800 0.012 0.000 0.961 109 D HN -0.003 nan 8.370 nan 0.000 0.470 110 D N -0.377 120.005 120.400 -0.030 0.000 2.133 110 D HA -0.171 4.472 4.640 0.004 0.000 0.192 110 D C 2.006 178.270 176.300 -0.059 0.000 1.001 110 D CA 0.785 54.745 54.000 -0.066 0.000 0.844 110 D CB -0.174 40.533 40.800 -0.156 0.000 0.944 110 D HN 0.257 nan 8.370 nan 0.000 0.447 111 L N 0.084 121.242 121.223 -0.108 0.000 2.034 111 L HA -0.019 4.324 4.340 0.004 0.000 0.203 111 L C 2.506 179.412 176.870 0.060 0.000 1.074 111 L CA 0.868 55.622 54.840 -0.143 0.000 0.748 111 L CB -0.632 41.079 42.059 -0.579 0.000 0.905 111 L HN 0.011 nan 8.230 nan 0.000 0.439 112 L N -0.637 120.604 121.223 0.030 0.000 2.261 112 L HA -0.213 4.130 4.340 0.004 0.000 0.216 112 L C 2.490 179.476 176.870 0.193 0.000 1.114 112 L CA 1.330 56.284 54.840 0.191 0.000 0.777 112 L CB -0.651 41.476 42.059 0.113 0.000 0.910 112 L HN 0.452 nan 8.230 nan 0.000 0.440 113 S N -1.154 114.637 115.700 0.151 0.000 2.489 113 S HA -0.131 4.342 4.470 0.004 0.000 0.228 113 S C 1.018 175.726 174.600 0.180 0.000 0.995 113 S CA 0.507 58.796 58.200 0.148 0.000 0.934 113 S CB -0.114 63.163 63.200 0.129 0.000 0.771 113 S HN 0.479 nan 8.310 nan 0.000 0.522 114 E N -0.071 120.267 120.200 0.230 0.000 2.971 114 E HA -0.230 4.122 4.350 0.004 0.000 0.271 114 E C 1.094 177.826 176.600 0.220 0.000 1.053 114 E CA 0.647 57.188 56.400 0.235 0.000 0.817 114 E CB -0.765 29.068 29.700 0.222 0.000 1.410 114 E HN 0.455 nan 8.360 nan 0.000 0.445 115 R N -0.769 119.890 120.500 0.266 0.000 2.148 115 R HA -0.087 4.255 4.340 0.004 0.000 0.227 115 R C 1.099 177.625 176.300 0.377 0.000 1.103 115 R CA 1.359 57.610 56.100 0.252 0.000 0.983 115 R CB -0.185 30.224 30.300 0.181 0.000 0.874 115 R HN 0.439 nan 8.270 nan 0.000 0.451 116 H N -0.877 118.365 119.070 0.288 0.000 2.539 116 H HA 0.132 4.691 4.556 0.004 0.000 0.267 116 H C 0.089 175.531 175.328 0.189 0.000 0.982 116 H CA -0.193 56.069 56.048 0.357 0.000 1.146 116 H CB 0.287 30.204 29.762 0.259 0.000 1.382 116 H HN -0.195 nan 8.280 nan 0.000 0.577 117 V N 2.801 122.824 119.914 0.182 0.000 2.446 117 V HA -0.026 4.096 4.120 0.004 0.000 0.276 117 V C 0.433 176.254 176.094 -0.454 0.000 1.030 117 V CA -0.077 62.147 62.300 -0.127 0.000 1.033 117 V CB -0.229 31.445 31.823 -0.248 0.000 0.993 117 V HN 0.259 nan 8.190 nan 0.000 0.477 118 L N 9.019 129.890 121.223 -0.587 0.000 2.426 118 L HA 0.221 4.563 4.340 0.004 0.000 0.271 118 L C -0.804 175.594 176.870 -0.787 0.000 1.169 118 L CA -1.323 52.971 54.840 -0.910 0.000 0.836 118 L CB 0.580 42.213 42.059 -0.710 0.000 1.112 118 L HN 0.413 nan 8.230 nan 0.000 0.465 119 P HA -0.171 nan 4.420 nan 0.000 0.215 119 P C 1.437 178.197 177.300 -0.900 0.000 1.153 119 P CA 1.614 64.156 63.100 -0.930 0.000 0.853 119 P CB 0.073 31.404 31.700 -0.615 0.000 0.788 120 G N -0.005 108.501 108.800 -0.490 0.000 2.469 120 G HA2 -0.228 3.734 3.960 0.004 0.000 0.220 120 G HA3 -0.228 3.734 3.960 0.004 0.000 0.220 120 G C 1.706 176.484 174.900 -0.205 0.000 1.136 120 G CA 0.866 45.830 45.100 -0.226 0.000 0.759 120 G HN 0.211 nan 8.290 nan 0.000 0.562 121 V N 0.482 120.215 119.914 -0.301 0.000 2.379 121 V HA -0.068 4.054 4.120 0.004 0.000 0.245 121 V C 2.732 178.721 176.094 -0.175 0.000 1.044 121 V CA 1.881 64.055 62.300 -0.209 0.000 1.036 121 V CB -0.393 31.291 31.823 -0.232 0.000 0.664 121 V HN 0.432 nan 8.190 nan 0.000 0.453 122 R N -0.277 119.979 120.500 -0.407 0.000 2.096 122 R HA -0.145 4.197 4.340 0.004 0.000 0.235 122 R C 2.289 178.613 176.300 0.039 0.000 1.127 122 R CA 1.860 57.720 56.100 -0.399 0.000 0.968 122 R CB -0.341 29.528 30.300 -0.719 0.000 0.861 122 R HN 0.512 nan 8.270 nan 0.000 0.440 123 F N 0.406 120.376 119.950 0.033 0.000 2.163 123 F HA -0.047 4.482 4.527 0.003 0.000 0.297 123 F C 2.728 178.590 175.800 0.104 0.000 1.094 123 F CA 0.205 58.258 58.000 0.087 0.000 1.290 123 F CB -0.296 38.742 39.000 0.062 0.000 1.017 123 F HN 0.192 nan 8.300 nan 0.000 0.483 124 A N 0.286 123.253 122.820 0.244 0.000 1.892 124 A HA -0.187 4.135 4.320 0.004 0.000 0.218 124 A C 2.270 179.960 177.584 0.177 0.000 1.188 124 A CA 2.208 54.332 52.037 0.145 0.000 0.631 124 A CB -1.202 17.828 19.000 0.051 0.000 0.822 124 A HN 0.195 nan 8.150 nan 0.000 0.447 125 V N 0.247 120.305 119.914 0.241 0.000 2.302 125 V HA -0.176 3.947 4.120 0.004 0.000 0.243 125 V C 2.098 178.376 176.094 0.306 0.000 1.036 125 V CA 2.067 64.552 62.300 0.308 0.000 1.020 125 V CB -0.865 31.195 31.823 0.395 0.000 0.657 125 V HN 0.480 nan 8.190 nan 0.000 0.453 126 D N 0.728 121.332 120.400 0.341 0.000 2.228 126 D HA -0.170 4.472 4.640 0.004 0.000 0.203 126 D C 2.066 178.535 176.300 0.281 0.000 0.988 126 D CA 1.605 55.780 54.000 0.291 0.000 0.864 126 D CB -0.232 40.771 40.800 0.338 0.000 0.928 126 D HN 0.470 nan 8.370 nan 0.000 0.469 127 A N -0.353 122.656 122.820 0.315 0.000 2.014 127 A HA -0.167 4.155 4.320 0.004 0.000 0.218 127 A C 2.029 179.937 177.584 0.540 0.000 1.163 127 A CA 0.590 52.851 52.037 0.374 0.000 0.652 127 A CB -0.617 18.597 19.000 0.356 0.000 0.808 127 A HN 0.215 nan 8.150 nan 0.000 0.449 128 Y N 0.215 120.672 120.300 0.261 0.000 2.114 128 Y HA -0.171 4.381 4.550 0.004 0.000 0.284 128 Y C 2.035 178.107 175.900 0.285 0.000 1.143 128 Y CA 1.518 59.782 58.100 0.273 0.000 1.135 128 Y CB -0.822 37.712 38.460 0.124 0.000 0.980 128 Y HN 0.256 nan 8.280 nan 0.000 0.499 129 L N 1.228 122.566 121.223 0.191 0.000 1.989 129 L HA -0.266 4.076 4.340 0.004 0.000 0.211 129 L C 1.943 178.871 176.870 0.096 0.000 1.071 129 L CA 2.172 57.027 54.840 0.024 0.000 0.749 129 L CB -1.271 40.795 42.059 0.011 0.000 0.890 129 L HN 0.191 nan 8.230 nan 0.000 0.431 130 N N -0.962 117.844 118.700 0.176 0.000 2.166 130 N HA -0.227 4.515 4.740 0.004 0.000 0.186 130 N C 1.817 177.424 175.510 0.162 0.000 1.019 130 N CA 1.508 54.646 53.050 0.146 0.000 0.856 130 N CB -0.589 37.989 38.487 0.153 0.000 0.993 130 N HN 0.416 nan 8.380 nan 0.000 0.426 131 F N 1.864 121.896 119.950 0.137 0.000 2.102 131 F HA -0.114 4.415 4.527 0.004 0.000 0.298 131 F C 2.231 178.058 175.800 0.046 0.000 1.105 131 F CA 1.362 59.417 58.000 0.092 0.000 1.239 131 F CB -0.553 38.586 39.000 0.232 0.000 0.991 131 F HN 0.042 nan 8.300 nan 0.000 0.474 132 A N 0.519 123.372 122.820 0.056 0.000 1.940 132 A HA -0.194 4.128 4.320 0.004 0.000 0.219 132 A C 2.329 179.817 177.584 -0.161 0.000 1.176 132 A CA 1.737 53.710 52.037 -0.107 0.000 0.631 132 A CB -0.673 18.259 19.000 -0.113 0.000 0.814 132 A HN 0.487 nan 8.150 nan 0.000 0.446 133 R N -0.845 119.592 120.500 -0.105 0.000 2.066 133 R HA -0.046 4.296 4.340 0.004 0.000 0.232 133 R C 2.386 178.611 176.300 -0.125 0.000 1.131 133 R CA 1.561 57.605 56.100 -0.093 0.000 0.955 133 R CB -0.254 30.018 30.300 -0.047 0.000 0.851 133 R HN 0.476 nan 8.270 nan 0.000 0.432 134 R N 0.349 120.753 120.500 -0.160 0.000 2.112 134 R HA 0.183 4.526 4.340 0.004 0.000 0.216 134 R C 0.859 177.008 176.300 -0.251 0.000 1.080 134 R CA 0.404 56.404 56.100 -0.167 0.000 0.996 134 R CB 0.077 30.308 30.300 -0.117 0.000 0.902 134 R HN 0.083 nan 8.270 nan 0.000 0.449 135 A N 1.345 123.890 122.820 -0.459 0.000 2.366 135 A HA 0.189 4.511 4.320 0.004 0.000 0.249 135 A C 0.611 177.998 177.584 -0.329 0.000 1.084 135 A CA -0.532 51.194 52.037 -0.519 0.000 0.794 135 A CB 0.072 18.419 19.000 -1.088 0.000 1.034 135 A HN 0.577 nan 8.150 nan 0.000 0.491 136 C N 2.043 121.179 119.300 -0.273 0.000 2.657 136 C HA 0.180 4.643 4.460 0.004 0.000 0.420 136 C C 1.598 176.393 174.990 -0.325 0.000 1.323 136 C CA -0.269 58.594 59.018 -0.257 0.000 1.894 136 C CB -0.845 26.718 27.740 -0.295 0.000 2.681 136 C HN 1.010 nan 8.230 nan 0.000 0.613 137 W N 2.061 123.191 121.300 -0.283 0.000 2.350 137 W HA -0.135 4.528 4.660 0.004 0.000 0.289 137 W C 1.451 177.730 176.519 -0.400 0.000 1.215 137 W CA 1.360 58.500 57.345 -0.343 0.000 1.236 137 W CB -1.113 28.149 29.460 -0.330 0.000 1.130 137 W HN 0.786 nan 8.180 nan 0.000 0.541 138 Q N 1.167 120.274 119.800 -1.155 0.000 2.020 138 Q HA -0.167 4.176 4.340 0.004 0.000 0.202 138 Q C 2.251 177.900 176.000 -0.585 0.000 0.982 138 Q CA 2.563 57.637 55.803 -1.214 0.000 0.838 138 Q CB -0.627 26.867 28.738 -2.072 0.000 0.899 138 Q HN 0.405 nan 8.270 nan 0.000 0.423 139 E N 0.091 120.017 120.200 -0.457 0.000 2.051 139 E HA -0.203 4.149 4.350 0.004 0.000 0.192 139 E C 1.969 178.655 176.600 0.143 0.000 0.991 139 E CA 0.993 57.355 56.400 -0.065 0.000 0.799 139 E CB -0.216 29.491 29.700 0.011 0.000 0.748 139 E HN 0.394 nan 8.360 nan 0.000 0.449 140 A N 1.335 124.158 122.820 0.005 0.000 1.933 140 A HA -0.116 4.206 4.320 0.004 0.000 0.218 140 A C 2.344 180.019 177.584 0.153 0.000 1.175 140 A CA 1.679 53.803 52.037 0.146 0.000 0.628 140 A CB -0.531 18.414 19.000 -0.091 0.000 0.814 140 A HN 0.300 nan 8.150 nan 0.000 0.444 141 A N -1.126 121.657 122.820 -0.062 0.000 1.873 141 A HA -0.143 4.180 4.320 0.004 0.000 0.215 141 A C 2.180 179.887 177.584 0.204 0.000 1.186 141 A CA 1.604 53.546 52.037 -0.158 0.000 0.616 141 A CB -1.156 17.545 19.000 -0.500 0.000 0.823 141 A HN 0.595 nan 8.150 nan 0.000 0.442 142 C N 0.324 119.709 119.300 0.141 0.000 2.472 142 C HA 0.034 4.497 4.460 0.004 0.000 0.278 142 C C 3.161 178.302 174.990 0.251 0.000 1.447 142 C CA 0.932 60.069 59.018 0.198 0.000 1.773 142 C CB -1.355 26.486 27.740 0.169 0.000 1.793 142 C HN 0.778 nan 8.230 nan 0.000 0.544 143 S N 1.631 117.527 115.700 0.327 0.000 2.461 143 S HA -0.112 4.360 4.470 0.004 0.000 0.228 143 S C 1.837 176.646 174.600 0.348 0.000 1.005 143 S CA 1.461 59.874 58.200 0.354 0.000 0.942 143 S CB -0.613 62.889 63.200 0.504 0.000 0.776 143 S HN 0.728 nan 8.310 nan 0.000 0.514 144 S N 1.866 117.821 115.700 0.425 0.000 2.462 144 S HA 0.006 4.478 4.470 0.004 0.000 0.243 144 S C 1.507 176.229 174.600 0.202 0.000 1.003 144 S CA 0.844 59.264 58.200 0.367 0.000 0.970 144 S CB -1.035 62.403 63.200 0.396 0.000 0.762 144 S HN 0.594 nan 8.310 nan 0.000 0.510 145 L N 2.325 123.640 121.223 0.153 0.000 2.700 145 L HA 0.011 4.353 4.340 0.004 0.000 0.240 145 L C 2.212 179.021 176.870 -0.102 0.000 1.162 145 L CA 0.994 55.848 54.840 0.023 0.000 0.874 145 L CB -0.842 41.229 42.059 0.019 0.000 1.001 145 L HN 0.600 nan 8.230 nan 0.000 0.447 146 T N -5.288 109.273 114.554 0.011 0.000 3.160 146 T HA -0.052 4.300 4.350 0.004 0.000 0.257 146 T C 1.325 175.961 174.700 -0.107 0.000 1.147 146 T CA 0.194 62.298 62.100 0.006 0.000 1.064 146 T CB -0.052 68.986 68.868 0.284 0.000 0.949 146 T HN 0.373 nan 8.240 nan 0.000 0.526 147 E N 0.685 120.841 120.200 -0.074 0.000 2.268 147 E HA 0.040 4.392 4.350 0.004 0.000 0.195 147 E C 1.755 178.232 176.600 -0.205 0.000 0.995 147 E CA 0.370 56.749 56.400 -0.035 0.000 0.836 147 E CB -0.384 29.331 29.700 0.025 0.000 0.763 147 E HN 0.515 nan 8.360 nan 0.000 0.491 148 L N -0.160 120.780 121.223 -0.471 0.000 1.978 148 L HA -0.246 4.096 4.340 0.004 0.000 0.218 148 L C 1.981 178.513 176.870 -0.563 0.000 1.075 148 L CA 1.694 56.151 54.840 -0.638 0.000 0.767 148 L CB -0.495 40.911 42.059 -1.087 0.000 0.890 148 L HN 0.198 nan 8.230 nan 0.000 0.434 149 F N -1.231 118.542 119.950 -0.295 0.000 2.780 149 F HA 0.109 4.639 4.527 0.004 0.000 0.299 149 F C 2.264 177.883 175.800 -0.302 0.000 1.146 149 F CA 0.199 57.928 58.000 -0.452 0.000 1.428 149 F CB -0.647 37.733 39.000 -1.033 0.000 1.115 149 F HN 0.000 nan 8.300 nan 0.000 0.583 150 A N 1.088 123.910 122.820 0.003 0.000 1.897 150 A HA -0.005 4.318 4.320 0.004 0.000 0.215 150 A C -0.208 177.563 177.584 0.311 0.000 1.181 150 A CA 0.981 53.181 52.037 0.272 0.000 0.620 150 A CB -1.724 17.502 19.000 0.377 0.000 0.821 150 A HN 0.165 nan 8.150 nan 0.000 0.443 151 P HA -0.284 nan 4.420 nan 0.000 0.214 151 P C 1.753 179.149 177.300 0.159 0.000 1.169 151 P CA 1.931 65.142 63.100 0.185 0.000 0.908 151 P CB -0.212 31.537 31.700 0.081 0.000 0.791 152 Q N -0.680 119.185 119.800 0.108 0.000 2.152 152 Q HA -0.198 4.144 4.340 0.004 0.000 0.206 152 Q C 2.036 178.062 176.000 0.044 0.000 0.985 152 Q CA 1.515 57.360 55.803 0.070 0.000 0.863 152 Q CB -0.636 28.141 28.738 0.065 0.000 0.904 152 Q HN 0.235 nan 8.270 nan 0.000 0.422 153 I N -0.098 120.514 120.570 0.070 0.000 2.876 153 I HA -0.178 3.994 4.170 0.004 0.000 0.264 153 I C 1.830 177.896 176.117 -0.085 0.000 1.204 153 I CA 0.407 61.689 61.300 -0.030 0.000 1.485 153 I CB -0.092 37.907 38.000 -0.002 0.000 1.103 153 I HN 0.338 nan 8.210 nan 0.000 0.446 154 H N 0.126 119.237 119.070 0.067 0.000 2.363 154 H HA -0.087 4.471 4.556 0.004 0.000 0.301 154 H C 2.070 177.347 175.328 -0.085 0.000 1.074 154 H CA 0.984 57.054 56.048 0.037 0.000 1.354 154 H CB 0.075 29.957 29.762 0.199 0.000 1.397 154 H HN 0.296 nan 8.280 nan 0.000 0.516 155 Q N 0.570 120.418 119.800 0.080 0.000 2.061 155 Q HA -0.128 4.214 4.340 0.004 0.000 0.204 155 Q C 2.505 178.469 176.000 -0.060 0.000 0.984 155 Q CA 1.198 57.005 55.803 0.007 0.000 0.846 155 Q CB -0.514 28.236 28.738 0.021 0.000 0.902 155 Q HN 0.293 nan 8.270 nan 0.000 0.421 156 S N 0.056 115.702 115.700 -0.091 0.000 2.407 156 S HA -0.197 4.275 4.470 0.004 0.000 0.235 156 S C 1.760 176.267 174.600 -0.156 0.000 1.036 156 S CA 1.410 59.512 58.200 -0.162 0.000 1.013 156 S CB 0.038 63.082 63.200 -0.261 0.000 0.820 156 S HN 0.377 nan 8.310 nan 0.000 0.476 157 R N -0.121 120.183 120.500 -0.327 0.000 2.140 157 R HA 0.253 4.595 4.340 0.004 0.000 0.213 157 R C 2.356 178.393 176.300 -0.438 0.000 1.059 157 R CA 0.826 56.518 56.100 -0.680 0.000 1.000 157 R CB -0.370 29.009 30.300 -1.535 0.000 0.910 157 R HN 0.383 nan 8.270 nan 0.000 0.455 158 L N 1.145 122.217 121.223 -0.251 0.000 2.131 158 L HA -0.182 4.160 4.340 0.004 0.000 0.210 158 L C 1.600 178.400 176.870 -0.116 0.000 1.092 158 L CA 1.099 55.856 54.840 -0.138 0.000 0.759 158 L CB -0.437 41.586 42.059 -0.059 0.000 0.903 158 L HN 0.168 nan 8.230 nan 0.000 0.435 159 D N -0.222 120.157 120.400 -0.034 0.000 2.078 159 D HA -0.153 4.489 4.640 0.004 0.000 0.193 159 D C 2.259 178.607 176.300 0.080 0.000 0.990 159 D CA 2.062 56.078 54.000 0.027 0.000 0.827 159 D CB -0.057 40.800 40.800 0.094 0.000 0.975 159 D HN 0.367 nan 8.370 nan 0.000 0.451 160 S N -1.351 114.470 115.700 0.203 0.000 2.505 160 S HA 0.004 4.476 4.470 0.004 0.000 0.216 160 S C 1.720 176.568 174.600 0.414 0.000 1.018 160 S CA -0.453 57.928 58.200 0.303 0.000 0.911 160 S CB -0.338 63.102 63.200 0.400 0.000 0.818 160 S HN 0.151 nan 8.310 nan 0.000 0.497 161 W N 2.801 124.193 121.300 0.153 0.000 2.409 161 W HA 0.297 4.960 4.660 0.004 0.000 0.299 161 W C -1.191 175.436 176.519 0.180 0.000 1.203 161 W CA 0.109 57.629 57.345 0.290 0.000 1.298 161 W CB -1.958 27.724 29.460 0.369 0.000 1.127 161 W HN 0.308 nan 8.180 nan 0.000 0.528 162 P HA -0.266 nan 4.420 nan 0.000 0.213 162 P C 1.613 178.924 177.300 0.018 0.000 1.176 162 P CA 2.506 65.641 63.100 0.058 0.000 0.919 162 P CB -0.128 31.513 31.700 -0.099 0.000 0.791 163 Q N -1.475 118.301 119.800 -0.039 0.000 1.967 163 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 163 Q C 2.209 178.058 176.000 -0.251 0.000 0.985 163 Q CA 1.636 57.336 55.803 -0.172 0.000 0.839 163 Q CB -0.599 27.976 28.738 -0.272 0.000 0.906 163 Q HN 0.366 nan 8.270 nan 0.000 0.423 164 H N -1.791 117.163 119.070 -0.194 0.000 2.547 164 H HA 0.006 4.564 4.556 0.004 0.000 0.272 164 H C -0.030 174.867 175.328 -0.718 0.000 0.989 164 H CA 0.759 56.541 56.048 -0.443 0.000 1.214 164 H CB 0.387 29.829 29.762 -0.534 0.000 1.389 164 H HN 0.322 nan 8.280 nan 0.000 0.577 165 Y N -0.651 119.613 120.300 -0.059 0.000 2.473 165 Y HA 0.251 4.803 4.550 0.003 0.000 0.345 165 Y C -1.844 173.886 175.900 -0.282 0.000 0.932 165 Y CA -1.980 55.969 58.100 -0.252 0.000 1.124 165 Y CB 0.995 39.100 38.460 -0.591 0.000 1.162 165 Y HN -0.001 nan 8.280 nan 0.000 0.629 166 P HA -0.231 nan 4.420 nan 0.000 0.218 166 P C 1.283 178.649 177.300 0.109 0.000 1.146 166 P CA 1.759 64.905 63.100 0.077 0.000 0.820 166 P CB -0.039 31.725 31.700 0.106 0.000 0.778 167 W N -1.566 119.806 121.300 0.120 0.000 3.180 167 W HA 0.184 4.846 4.660 0.004 0.000 0.254 167 W C -0.358 176.216 176.519 0.092 0.000 1.318 167 W CA -0.170 57.227 57.345 0.086 0.000 1.608 167 W CB -0.792 28.700 29.460 0.054 0.000 1.124 167 W HN -0.137 nan 8.180 nan 0.000 0.694 168 I N 3.373 123.803 120.570 -0.234 0.000 2.294 168 I HA 0.092 4.265 4.170 0.004 0.000 0.295 168 I C 0.663 176.795 176.117 0.025 0.000 1.098 168 I CA -0.933 60.226 61.300 -0.235 0.000 1.277 168 I CB -0.018 37.776 38.000 -0.343 0.000 1.434 168 I HN -0.319 nan 8.210 nan 0.000 0.498 169 K N 4.144 124.579 120.400 0.057 0.000 2.619 169 K HA -0.209 4.113 4.320 0.004 0.000 0.278 169 K C 1.231 177.900 176.600 0.115 0.000 0.969 169 K CA 0.559 56.896 56.287 0.083 0.000 1.042 169 K CB 0.396 32.928 32.500 0.052 0.000 0.845 169 K HN 0.508 nan 8.250 nan 0.000 0.497 170 E N 2.252 122.545 120.200 0.155 0.000 2.058 170 E HA -0.220 4.132 4.350 0.004 0.000 0.194 170 E C 0.826 177.570 176.600 0.241 0.000 0.997 170 E CA 2.013 58.551 56.400 0.230 0.000 0.801 170 E CB 0.023 29.809 29.700 0.145 0.000 0.746 170 E HN 0.657 nan 8.360 nan 0.000 0.450 171 E N -0.731 119.540 120.200 0.118 0.000 2.463 171 E HA 0.007 4.359 4.350 0.004 0.000 0.191 171 E C 1.408 178.028 176.600 0.034 0.000 1.083 171 E CA 0.668 57.124 56.400 0.093 0.000 0.872 171 E CB 0.372 30.093 29.700 0.034 0.000 0.966 171 E HN 0.314 nan 8.360 nan 0.000 0.491 172 G N 0.349 109.122 108.800 -0.045 0.000 2.595 172 G HA2 -0.143 3.819 3.960 0.004 0.000 0.213 172 G HA3 -0.143 3.819 3.960 0.004 0.000 0.213 172 G C 0.986 175.757 174.900 -0.215 0.000 1.141 172 G CA -0.125 44.850 45.100 -0.207 0.000 0.806 172 G HN 0.225 nan 8.290 nan 0.000 0.530 173 Y N -0.220 120.112 120.300 0.053 0.000 2.384 173 Y HA -0.066 4.486 4.550 0.004 0.000 0.289 173 Y C 2.237 178.202 175.900 0.108 0.000 1.152 173 Y CA 0.596 58.773 58.100 0.128 0.000 1.258 173 Y CB -0.335 38.201 38.460 0.127 0.000 0.979 173 Y HN 0.228 nan 8.280 nan 0.000 0.549 174 F N 0.000 119.990 119.950 0.066 0.000 2.037 174 F HA -0.476 4.053 4.527 0.004 0.000 0.296 174 F C 2.500 178.278 175.800 -0.038 0.000 1.132 174 F CA 2.171 60.178 58.000 0.011 0.000 1.211 174 F CB -1.054 37.938 39.000 -0.012 0.000 0.951 174 F HN 0.142 nan 8.300 nan 0.000 0.503 175 Y N 0.111 120.482 120.300 0.119 0.000 2.030 175 Y HA -0.398 4.154 4.550 0.004 0.000 0.272 175 Y C 2.243 178.075 175.900 -0.112 0.000 1.185 175 Y CA 2.403 60.502 58.100 -0.002 0.000 1.120 175 Y CB -1.099 37.295 38.460 -0.109 0.000 0.955 175 Y HN 0.185 nan 8.280 nan 0.000 0.495 176 F N -0.385 119.708 119.950 0.238 0.000 2.154 176 F HA -0.293 4.236 4.527 0.004 0.000 0.301 176 F C 2.775 178.485 175.800 -0.149 0.000 1.087 176 F CA 1.571 59.645 58.000 0.124 0.000 1.274 176 F CB -0.519 38.616 39.000 0.225 0.000 1.009 176 F HN -0.010 nan 8.300 nan 0.000 0.485 177 R N 0.724 121.228 120.500 0.006 0.000 2.061 177 R HA -0.174 4.168 4.340 0.004 0.000 0.230 177 R C 2.678 178.771 176.300 -0.345 0.000 1.140 177 R CA 1.715 57.714 56.100 -0.167 0.000 0.940 177 R CB -0.587 29.587 30.300 -0.209 0.000 0.839 177 R HN 0.343 nan 8.270 nan 0.000 0.429 178 S N 0.646 116.013 115.700 -0.556 0.000 2.400 178 S HA -0.209 4.264 4.470 0.004 0.000 0.234 178 S C 1.865 176.208 174.600 -0.428 0.000 1.049 178 S CA 1.250 59.119 58.200 -0.551 0.000 1.039 178 S CB -0.366 62.520 63.200 -0.523 0.000 0.856 178 S HN 0.288 nan 8.310 nan 0.000 0.465 179 R N 1.135 121.330 120.500 -0.507 0.000 2.193 179 R HA 0.277 4.620 4.340 0.004 0.000 0.213 179 R C 2.302 178.446 176.300 -0.260 0.000 1.055 179 R CA 0.642 56.467 56.100 -0.459 0.000 0.995 179 R CB -1.138 28.721 30.300 -0.736 0.000 0.893 179 R HN 0.514 nan 8.270 nan 0.000 0.459 180 L N 1.003 122.109 121.223 -0.196 0.000 2.189 180 L HA -0.224 4.119 4.340 0.004 0.000 0.214 180 L C 2.166 178.988 176.870 -0.078 0.000 1.097 180 L CA 1.766 56.555 54.840 -0.085 0.000 0.764 180 L CB -0.475 41.546 42.059 -0.064 0.000 0.900 180 L HN 0.251 nan 8.230 nan 0.000 0.436 181 S N -1.973 113.658 115.700 -0.114 0.000 2.620 181 S HA -0.045 4.427 4.470 0.004 0.000 0.234 181 S C 1.743 176.285 174.600 -0.097 0.000 1.064 181 S CA -0.353 57.791 58.200 -0.093 0.000 0.920 181 S CB -0.246 62.896 63.200 -0.097 0.000 0.826 181 S HN 0.298 nan 8.310 nan 0.000 0.557 182 Q N 1.507 121.226 119.800 -0.135 0.000 2.242 182 Q HA -0.147 4.195 4.340 0.004 0.000 0.211 182 Q C 2.277 178.221 176.000 -0.094 0.000 0.992 182 Q CA 1.711 57.434 55.803 -0.134 0.000 0.889 182 Q CB -0.515 28.106 28.738 -0.195 0.000 0.913 182 Q HN 0.786 nan 8.270 nan 0.000 0.422 183 A N 0.395 123.174 122.820 -0.069 0.000 2.030 183 A HA -0.060 4.262 4.320 0.004 0.000 0.215 183 A C 1.745 179.313 177.584 -0.027 0.000 1.164 183 A CA 0.514 52.539 52.037 -0.020 0.000 0.697 183 A CB -0.045 18.980 19.000 0.043 0.000 0.827 183 A HN 0.220 nan 8.150 nan 0.000 0.457 184 N N 0.502 119.181 118.700 -0.035 0.000 2.216 184 N HA -0.152 4.591 4.740 0.004 0.000 0.183 184 N C 1.978 177.471 175.510 -0.029 0.000 1.017 184 N CA 1.506 54.537 53.050 -0.032 0.000 0.861 184 N CB -0.280 38.189 38.487 -0.030 0.000 0.986 184 N HN 0.741 nan 8.380 nan 0.000 0.428 185 R N 1.124 121.601 120.500 -0.038 0.000 2.070 185 R HA -0.075 4.267 4.340 0.004 0.000 0.233 185 R C 1.315 177.602 176.300 -0.022 0.000 1.137 185 R CA 1.818 57.898 56.100 -0.032 0.000 0.945 185 R CB -0.600 29.672 30.300 -0.048 0.000 0.845 185 R HN -0.071 nan 8.270 nan 0.000 0.430 186 D N 0.600 120.970 120.400 -0.050 0.000 2.160 186 D HA -0.193 4.449 4.640 0.004 0.000 0.189 186 D C 2.036 178.333 176.300 -0.005 0.000 1.003 186 D CA 1.994 55.952 54.000 -0.071 0.000 0.846 186 D CB -0.500 40.243 40.800 -0.095 0.000 0.949 186 D HN 0.155 nan 8.370 nan 0.000 0.446 187 V N 0.890 120.801 119.914 -0.004 0.000 2.594 187 V HA -0.203 3.919 4.120 0.004 0.000 0.253 187 V C 2.214 178.337 176.094 0.049 0.000 1.069 187 V CA 1.521 63.826 62.300 0.009 0.000 1.082 187 V CB -0.412 31.385 31.823 -0.043 0.000 0.680 187 V HN 0.237 nan 8.190 nan 0.000 0.469 188 E N -0.740 119.492 120.200 0.053 0.000 2.051 188 E HA -0.251 4.102 4.350 0.004 0.000 0.192 188 E C 2.123 178.818 176.600 0.158 0.000 0.991 188 E CA 1.525 57.969 56.400 0.073 0.000 0.799 188 E CB -0.261 29.462 29.700 0.038 0.000 0.748 188 E HN 0.750 nan 8.360 nan 0.000 0.449 189 H N -0.181 118.925 119.070 0.060 0.000 2.290 189 H HA -0.132 4.427 4.556 0.004 0.000 0.298 189 H C 2.293 177.728 175.328 0.178 0.000 1.087 189 H CA 1.017 57.141 56.048 0.127 0.000 1.291 189 H CB -0.159 29.692 29.762 0.148 0.000 1.369 189 H HN 0.223 nan 8.280 nan 0.000 0.492 190 G N 0.782 109.721 108.800 0.231 0.000 2.556 190 G HA2 -0.307 3.655 3.960 0.004 0.000 0.220 190 G HA3 -0.307 3.655 3.960 0.004 0.000 0.220 190 G C 1.749 176.744 174.900 0.159 0.000 1.156 190 G CA 1.191 46.399 45.100 0.180 0.000 0.766 190 G HN 0.358 nan 8.290 nan 0.000 0.583 191 L N 0.254 121.556 121.223 0.131 0.000 2.095 191 L HA 0.110 4.453 4.340 0.004 0.000 0.204 191 L C 3.399 180.359 176.870 0.150 0.000 1.080 191 L CA 0.840 55.744 54.840 0.106 0.000 0.759 191 L CB -0.275 41.818 42.059 0.057 0.000 0.914 191 L HN 0.322 nan 8.230 nan 0.000 0.439 192 A N 0.055 122.980 122.820 0.176 0.000 1.908 192 A HA -0.213 4.109 4.320 0.004 0.000 0.218 192 A C 2.198 179.912 177.584 0.217 0.000 1.181 192 A CA 1.461 53.611 52.037 0.188 0.000 0.627 192 A CB -0.723 18.398 19.000 0.202 0.000 0.818 192 A HN 0.356 nan 8.150 nan 0.000 0.445 193 L N -0.955 120.416 121.223 0.247 0.000 1.970 193 L HA -0.262 4.080 4.340 0.004 0.000 0.212 193 L C 3.191 180.196 176.870 0.226 0.000 1.071 193 L CA 1.484 56.456 54.840 0.220 0.000 0.751 193 L CB -0.790 41.361 42.059 0.154 0.000 0.889 193 L HN 0.484 nan 8.230 nan 0.000 0.432 194 A N -0.120 122.837 122.820 0.228 0.000 1.845 194 A HA -0.238 4.085 4.320 0.004 0.000 0.215 194 A C 2.308 180.114 177.584 0.370 0.000 1.195 194 A CA 1.816 54.039 52.037 0.309 0.000 0.616 194 A CB -0.515 18.638 19.000 0.254 0.000 0.832 194 A HN 0.295 nan 8.150 nan 0.000 0.443 195 K N -0.516 120.065 120.400 0.301 0.000 2.089 195 K HA -0.217 4.105 4.320 0.004 0.000 0.210 195 K C 2.316 179.028 176.600 0.186 0.000 1.048 195 K CA 1.439 57.892 56.287 0.276 0.000 0.926 195 K CB -0.366 32.247 32.500 0.189 0.000 0.714 195 K HN 0.494 nan 8.250 nan 0.000 0.448 196 A N 0.652 123.578 122.820 0.176 0.000 1.832 196 A HA -0.187 4.136 4.320 0.004 0.000 0.214 196 A C 2.086 179.739 177.584 0.115 0.000 1.204 196 A CA 1.361 53.482 52.037 0.138 0.000 0.606 196 A CB -1.013 18.085 19.000 0.164 0.000 0.849 196 A HN 0.439 nan 8.150 nan 0.000 0.445 197 Y N 0.623 120.935 120.300 0.021 0.000 2.224 197 Y HA -0.170 4.382 4.550 0.004 0.000 0.289 197 Y C 1.102 176.960 175.900 -0.071 0.000 1.146 197 Y CA 0.788 58.863 58.100 -0.043 0.000 1.182 197 Y CB -0.623 37.778 38.460 -0.098 0.000 0.983 197 Y HN 0.267 nan 8.280 nan 0.000 0.524 198 C N 3.758 122.940 119.300 -0.197 0.000 2.518 198 C HA 0.122 4.584 4.460 0.004 0.000 0.456 198 C C 0.749 175.488 174.990 -0.419 0.000 1.016 198 C CA -0.003 58.765 59.018 -0.415 0.000 1.210 198 C CB -1.982 25.555 27.740 -0.338 0.000 1.542 198 C HN 0.587 nan 8.230 nan 0.000 0.545 199 D N 0.199 120.374 120.400 -0.376 0.000 2.402 199 D HA 0.060 4.702 4.640 0.004 0.000 0.216 199 D C 0.513 176.681 176.300 -0.220 0.000 1.128 199 D CA 0.179 54.032 54.000 -0.245 0.000 0.833 199 D CB 0.127 40.824 40.800 -0.172 0.000 0.971 199 D HN 0.560 nan 8.370 nan 0.000 0.503 200 S N -1.867 113.677 115.700 -0.261 0.000 2.720 200 S HA 0.697 5.170 4.470 0.004 0.000 0.287 200 S C 1.012 175.488 174.600 -0.206 0.000 1.168 200 S CA -0.302 57.781 58.200 -0.195 0.000 0.832 200 S CB 1.355 64.456 63.200 -0.164 0.000 1.166 200 S HN 0.003 nan 8.310 nan 0.000 0.493 201 A N 0.761 123.495 122.820 -0.143 0.000 1.872 201 A HA 0.050 4.372 4.320 0.004 0.000 0.214 201 A C 2.005 179.523 177.584 -0.109 0.000 1.187 201 A CA 1.554 53.521 52.037 -0.116 0.000 0.614 201 A CB -1.277 17.680 19.000 -0.072 0.000 0.826 201 A HN 0.799 nan 8.150 nan 0.000 0.442 202 E N 0.483 120.623 120.200 -0.099 0.000 2.055 202 E HA -0.223 4.129 4.350 0.004 0.000 0.209 202 E C 1.909 178.450 176.600 -0.100 0.000 1.036 202 E CA 1.823 58.173 56.400 -0.083 0.000 0.849 202 E CB -0.399 29.253 29.700 -0.081 0.000 0.767 202 E HN 0.659 nan 8.360 nan 0.000 0.461 203 K N 0.110 120.412 120.400 -0.162 0.000 2.209 203 K HA -0.133 4.189 4.320 0.004 0.000 0.204 203 K C 2.369 178.865 176.600 -0.174 0.000 1.048 203 K CA 0.995 57.168 56.287 -0.191 0.000 0.940 203 K CB -0.063 32.218 32.500 -0.366 0.000 0.729 203 K HN 0.148 nan 8.250 nan 0.000 0.451 204 Q N 0.415 120.068 119.800 -0.245 0.000 2.020 204 Q HA -0.090 4.252 4.340 0.004 0.000 0.198 204 Q C 1.845 177.861 176.000 0.027 0.000 0.974 204 Q CA 1.195 56.830 55.803 -0.280 0.000 0.829 204 Q CB 0.075 28.573 28.738 -0.399 0.000 0.894 204 Q HN 0.267 nan 8.270 nan 0.000 0.433 205 N N 0.547 119.252 118.700 0.010 0.000 2.036 205 N HA -0.223 4.520 4.740 0.004 0.000 0.195 205 N C 1.717 177.268 175.510 0.068 0.000 1.037 205 N CA 1.534 54.615 53.050 0.051 0.000 0.855 205 N CB -0.328 38.168 38.487 0.016 0.000 1.033 205 N HN 0.168 nan 8.380 nan 0.000 0.423 206 R N 0.570 121.097 120.500 0.046 0.000 2.073 206 R HA -0.057 4.285 4.340 0.004 0.000 0.234 206 R C 2.202 178.568 176.300 0.110 0.000 1.134 206 R CA 1.526 57.662 56.100 0.060 0.000 0.952 206 R CB -0.417 29.909 30.300 0.043 0.000 0.850 206 R HN 0.105 nan 8.270 nan 0.000 0.433 207 M N 0.331 120.024 119.600 0.155 0.000 2.213 207 M HA -0.036 4.446 4.480 0.004 0.000 0.263 207 M C 1.641 178.077 176.300 0.227 0.000 1.062 207 M CA 1.558 56.998 55.300 0.234 0.000 1.105 207 M CB -0.079 32.733 32.600 0.353 0.000 1.385 207 M HN 0.307 nan 8.290 nan 0.000 0.417 208 L N -0.552 120.806 121.223 0.225 0.000 2.046 208 L HA -0.201 4.141 4.340 0.004 0.000 0.208 208 L C 2.433 179.376 176.870 0.121 0.000 1.077 208 L CA 1.723 56.672 54.840 0.181 0.000 0.747 208 L CB -0.792 41.374 42.059 0.178 0.000 0.896 208 L HN 0.331 nan 8.230 nan 0.000 0.432 209 E N 0.831 121.086 120.200 0.092 0.000 2.077 209 E HA -0.217 4.135 4.350 0.004 0.000 0.193 209 E C 2.099 178.737 176.600 0.062 0.000 0.989 209 E CA 1.252 57.685 56.400 0.054 0.000 0.800 209 E CB -0.158 29.559 29.700 0.029 0.000 0.746 209 E HN 0.385 nan 8.360 nan 0.000 0.452 210 I N 0.044 120.658 120.570 0.073 0.000 2.151 210 I HA -0.276 3.896 4.170 0.004 0.000 0.243 210 I C 2.252 178.458 176.117 0.149 0.000 1.080 210 I CA 0.813 62.151 61.300 0.062 0.000 1.339 210 I CB -0.325 37.743 38.000 0.114 0.000 1.039 210 I HN 0.255 nan 8.210 nan 0.000 0.409 211 L N 0.515 121.825 121.223 0.145 0.000 2.093 211 L HA -0.227 4.115 4.340 0.004 0.000 0.208 211 L C 2.460 179.395 176.870 0.108 0.000 1.085 211 L CA 1.792 56.718 54.840 0.144 0.000 0.755 211 L CB -0.825 41.330 42.059 0.159 0.000 0.904 211 L HN 0.184 nan 8.230 nan 0.000 0.435 212 Q N -0.722 119.127 119.800 0.082 0.000 2.061 212 Q HA -0.290 4.052 4.340 0.004 0.000 0.204 212 Q C 2.198 178.208 176.000 0.017 0.000 0.984 212 Q CA 2.405 58.214 55.803 0.010 0.000 0.846 212 Q CB -0.804 27.908 28.738 -0.044 0.000 0.902 212 Q HN 0.560 nan 8.270 nan 0.000 0.421 213 F N 1.070 120.959 119.950 -0.102 0.000 2.091 213 F HA -0.277 4.252 4.527 0.004 0.000 0.299 213 F C 2.024 177.750 175.800 -0.123 0.000 1.103 213 F CA 2.274 60.196 58.000 -0.130 0.000 1.228 213 F CB -0.474 38.399 39.000 -0.212 0.000 0.984 213 F HN 0.097 nan 8.300 nan 0.000 0.477 214 K N 0.761 120.957 120.400 -0.340 0.000 2.103 214 K HA -0.146 4.176 4.320 0.004 0.000 0.207 214 K C 1.919 178.340 176.600 -0.299 0.000 1.048 214 K CA 2.028 58.027 56.287 -0.481 0.000 0.930 214 K CB -0.650 31.728 32.500 -0.203 0.000 0.716 214 K HN 0.527 nan 8.250 nan 0.000 0.444 215 L N 0.416 121.573 121.223 -0.110 0.000 2.093 215 L HA -0.147 4.196 4.340 0.004 0.000 0.208 215 L C 1.805 178.658 176.870 -0.029 0.000 1.085 215 L CA 1.174 56.006 54.840 -0.014 0.000 0.755 215 L CB -0.420 41.691 42.059 0.088 0.000 0.904 215 L HN 0.198 nan 8.230 nan 0.000 0.435 216 D N 0.233 120.578 120.400 -0.093 0.000 2.144 216 D HA -0.158 4.484 4.640 0.004 0.000 0.199 216 D C 2.271 178.546 176.300 -0.042 0.000 0.984 216 D CA 1.243 55.214 54.000 -0.049 0.000 0.834 216 D CB -0.018 40.744 40.800 -0.064 0.000 0.955 216 D HN 0.301 nan 8.370 nan 0.000 0.465 217 I N 0.360 120.806 120.570 -0.208 0.000 2.179 217 I HA -0.238 3.935 4.170 0.004 0.000 0.242 217 I C 2.340 178.369 176.117 -0.147 0.000 1.088 217 I CA 0.706 61.879 61.300 -0.212 0.000 1.357 217 I CB -0.081 37.679 38.000 -0.400 0.000 1.051 217 I HN -0.022 nan 8.210 nan 0.000 0.409 218 L N -0.712 120.394 121.223 -0.194 0.000 2.046 218 L HA -0.255 4.087 4.340 0.004 0.000 0.208 218 L C 2.514 179.345 176.870 -0.065 0.000 1.077 218 L CA 1.379 56.066 54.840 -0.254 0.000 0.747 218 L CB -0.693 41.055 42.059 -0.518 0.000 0.896 218 L HN 0.508 nan 8.230 nan 0.000 0.432 219 W N 0.668 121.905 121.300 -0.104 0.000 2.363 219 W HA -0.183 4.479 4.660 0.003 0.000 0.296 219 W C 2.506 179.029 176.519 0.007 0.000 1.212 219 W CA 1.756 59.118 57.345 0.030 0.000 1.260 219 W CB -0.006 29.504 29.460 0.083 0.000 1.131 219 W HN 0.146 nan 8.180 nan 0.000 0.530 220 S N 0.354 116.156 115.700 0.170 0.000 2.406 220 S HA -0.153 4.319 4.470 0.004 0.000 0.228 220 S C 1.843 176.419 174.600 -0.041 0.000 1.020 220 S CA 1.136 59.390 58.200 0.090 0.000 0.965 220 S CB -0.354 62.895 63.200 0.081 0.000 0.798 220 S HN 0.215 nan 8.310 nan 0.000 0.488 221 M N 0.805 120.344 119.600 -0.102 0.000 2.108 221 M HA -0.100 4.382 4.480 0.004 0.000 0.261 221 M C 1.835 177.981 176.300 -0.256 0.000 1.066 221 M CA 1.498 56.697 55.300 -0.168 0.000 1.107 221 M CB -0.522 31.961 32.600 -0.195 0.000 1.356 221 M HN 0.301 nan 8.290 nan 0.000 0.406 222 L N -0.633 120.365 121.223 -0.375 0.000 2.109 222 L HA -0.202 4.141 4.340 0.004 0.000 0.207 222 L C 1.905 178.498 176.870 -0.460 0.000 1.086 222 L CA 0.781 55.228 54.840 -0.655 0.000 0.760 222 L CB -0.799 40.479 42.059 -1.302 0.000 0.910 222 L HN 0.234 nan 8.230 nan 0.000 0.437 223 D N 0.628 120.918 120.400 -0.183 0.000 2.133 223 D HA -0.206 4.436 4.640 0.004 0.000 0.195 223 D C 2.209 178.471 176.300 -0.064 0.000 0.997 223 D CA 1.668 55.686 54.000 0.029 0.000 0.840 223 D CB -0.035 40.842 40.800 0.127 0.000 0.947 223 D HN 0.318 nan 8.370 nan 0.000 0.452 224 A N 0.126 122.866 122.820 -0.133 0.000 1.969 224 A HA -0.111 4.212 4.320 0.004 0.000 0.218 224 A C 2.250 179.680 177.584 -0.257 0.000 1.169 224 A CA 1.054 52.977 52.037 -0.191 0.000 0.635 224 A CB -0.414 18.452 19.000 -0.224 0.000 0.810 224 A HN 0.150 nan 8.150 nan 0.000 0.445 225 M N -1.009 118.422 119.600 -0.282 0.000 2.077 225 M HA -0.125 4.357 4.480 0.004 0.000 0.261 225 M C 2.308 178.511 176.300 -0.161 0.000 1.070 225 M CA 1.967 57.096 55.300 -0.285 0.000 1.125 225 M CB -0.839 31.427 32.600 -0.556 0.000 1.339 225 M HN 0.420 nan 8.290 nan 0.000 0.409 226 T N 0.867 115.349 114.554 -0.119 0.000 2.624 226 T HA -0.203 4.149 4.350 0.004 0.000 0.268 226 T C 1.813 176.549 174.700 0.061 0.000 1.041 226 T CA 1.447 63.644 62.100 0.162 0.000 1.159 226 T CB -0.173 68.813 68.868 0.197 0.000 0.863 226 T HN 0.287 nan 8.240 nan 0.000 0.434 227 M N 0.578 120.155 119.600 -0.038 0.000 2.213 227 M HA -0.003 4.480 4.480 0.004 0.000 0.263 227 M C 2.690 178.912 176.300 -0.131 0.000 1.062 227 M CA 1.327 56.587 55.300 -0.068 0.000 1.105 227 M CB -1.155 31.396 32.600 -0.083 0.000 1.385 227 M HN 0.345 nan 8.290 nan 0.000 0.417 228 A N -1.324 121.340 122.820 -0.260 0.000 1.878 228 A HA -0.096 4.227 4.320 0.004 0.000 0.213 228 A C 1.740 179.150 177.584 -0.290 0.000 1.192 228 A CA 1.037 52.811 52.037 -0.438 0.000 0.619 228 A CB -0.591 17.831 19.000 -0.964 0.000 0.837 228 A HN 0.501 nan 8.150 nan 0.000 0.446 229 Y N -1.874 118.469 120.300 0.072 0.000 2.535 229 Y HA 0.360 4.912 4.550 0.004 0.000 0.266 229 Y C 2.598 178.568 175.900 0.117 0.000 1.088 229 Y CA 0.244 58.416 58.100 0.119 0.000 1.285 229 Y CB 0.296 38.874 38.460 0.197 0.000 1.166 229 Y HN 0.312 nan 8.280 nan 0.000 0.525 230 A N -0.448 122.539 122.820 0.279 0.000 2.044 230 A HA 0.168 4.490 4.320 0.004 0.000 0.213 230 A C 1.571 179.203 177.584 0.080 0.000 1.169 230 A CA 0.739 52.874 52.037 0.164 0.000 0.724 230 A CB -0.221 18.887 19.000 0.180 0.000 0.840 230 A HN 0.406 nan 8.150 nan 0.000 0.463 231 L N -1.205 120.045 121.223 0.045 0.000 2.858 231 L HA 0.120 4.462 4.340 0.004 0.000 0.251 231 L C -0.150 176.681 176.870 -0.065 0.000 1.149 231 L CA -0.045 54.790 54.840 -0.008 0.000 0.955 231 L CB 0.365 42.415 42.059 -0.015 0.000 1.289 231 L HN 0.307 nan 8.230 nan 0.000 0.542 232 Q N 1.207 120.974 119.800 -0.056 0.000 2.470 232 Q HA -0.174 4.168 4.340 0.004 0.000 0.290 232 Q C 0.124 175.979 176.000 -0.242 0.000 1.353 232 Q CA 0.670 56.421 55.803 -0.088 0.000 0.787 232 Q CB -1.782 26.916 28.738 -0.067 0.000 1.158 232 Q HN 0.483 nan 8.270 nan 0.000 0.426 233 R N -0.319 120.043 120.500 -0.230 0.000 2.635 233 R HA 0.190 4.532 4.340 0.004 0.000 0.393 233 R C -2.294 173.984 176.300 -0.037 0.000 1.070 233 R CA -1.141 54.752 56.100 -0.345 0.000 1.118 233 R CB 1.488 31.633 30.300 -0.258 0.000 1.341 233 R HN 0.153 nan 8.270 nan 0.000 0.628 234 P HA 0.164 nan 4.420 nan 0.000 0.272 234 P C -2.599 174.752 177.300 0.085 0.000 1.240 234 P CA -1.376 61.715 63.100 -0.016 0.000 0.791 234 P CB -0.079 31.663 31.700 0.069 0.000 0.978 235 P HA -0.076 nan 4.420 nan 0.000 0.260 235 P C -0.549 176.737 177.300 -0.023 0.000 1.172 235 P CA 0.929 63.898 63.100 -0.218 0.000 0.760 235 P CB -0.666 30.948 31.700 -0.143 0.000 0.773 236 Y N -0.238 120.092 120.300 0.051 0.000 4.569 236 Y HA -0.311 4.241 4.550 0.003 0.000 0.237 236 Y C 1.669 177.540 175.900 -0.048 0.000 1.090 236 Y CA 0.838 58.929 58.100 -0.015 0.000 2.052 236 Y CB -3.021 35.466 38.460 0.046 0.000 1.621 236 Y HN 0.649 nan 8.280 nan 0.000 0.682 237 H N -1.612 117.526 119.070 0.114 0.000 2.421 237 H HA -0.102 4.455 4.556 0.003 0.000 0.298 237 H C 1.927 177.300 175.328 0.074 0.000 1.087 237 H CA 1.783 57.883 56.048 0.087 0.000 1.330 237 H CB -0.729 29.061 29.762 0.047 0.000 1.388 237 H HN 0.436 nan 8.280 nan 0.000 0.526 238 T N -2.254 112.049 114.554 -0.418 0.000 3.007 238 T HA -0.011 4.341 4.350 0.004 0.000 0.270 238 T C 1.847 176.537 174.700 -0.017 0.000 1.107 238 T CA 0.909 62.932 62.100 -0.129 0.000 1.118 238 T CB -0.455 68.303 68.868 -0.183 0.000 0.889 238 T HN 0.271 nan 8.240 nan 0.000 0.506 239 V N -0.070 119.850 119.914 0.010 0.000 3.379 239 V HA 0.307 4.429 4.120 0.004 0.000 0.249 239 V C 0.725 176.844 176.094 0.041 0.000 1.184 239 V CA 0.721 63.043 62.300 0.037 0.000 1.106 239 V CB 0.466 32.327 31.823 0.063 0.000 0.826 239 V HN 0.589 nan 8.190 nan 0.000 0.465 240 T N -0.416 114.178 114.554 0.066 0.000 2.775 240 T HA 0.242 4.594 4.350 0.004 0.000 0.320 240 T C -0.733 174.016 174.700 0.080 0.000 1.597 240 T CA -0.014 62.116 62.100 0.050 0.000 1.022 240 T CB 1.869 70.748 68.868 0.018 0.000 1.485 240 T HN 0.336 nan 8.240 nan 0.000 0.494 241 D N -0.714 119.721 120.400 0.058 0.000 2.433 241 D HA 0.174 4.817 4.640 0.004 0.000 0.211 241 D C 0.165 176.491 176.300 0.043 0.000 1.114 241 D CA -0.151 53.894 54.000 0.076 0.000 0.837 241 D CB 0.207 41.050 40.800 0.072 0.000 0.984 241 D HN 0.264 nan 8.370 nan 0.000 0.505 242 K N 0.669 121.066 120.400 -0.005 0.000 2.258 242 K HA 0.523 4.845 4.320 0.004 0.000 0.264 242 K C 0.152 176.662 176.600 -0.150 0.000 1.007 242 K CA -0.539 55.702 56.287 -0.077 0.000 0.941 242 K CB 0.941 33.378 32.500 -0.104 0.000 0.966 242 K HN 0.107 nan 8.250 nan 0.000 0.480 243 A N 1.336 123.947 122.820 -0.348 0.000 2.491 243 A HA 0.285 4.608 4.320 0.004 0.000 0.261 243 A C 0.623 177.733 177.584 -0.790 0.000 1.101 243 A CA 0.353 51.845 52.037 -0.908 0.000 0.772 243 A CB -0.093 18.160 19.000 -1.246 0.000 1.043 243 A HN 0.838 nan 8.150 nan 0.000 0.501 244 A N 3.024 125.478 122.820 -0.611 0.000 2.508 244 A HA 0.422 4.745 4.320 0.004 0.000 0.250 244 A C 0.408 177.866 177.584 -0.209 0.000 1.208 244 A CA -0.171 51.653 52.037 -0.355 0.000 0.960 244 A CB -0.326 18.508 19.000 -0.276 0.000 1.099 244 A HN 1.129 nan 8.150 nan 0.000 0.542 245 W N 1.605 122.946 121.300 0.068 0.000 2.112 245 W HA 0.454 5.116 4.660 0.003 0.000 0.349 245 W C 0.508 177.050 176.519 0.038 0.000 1.289 245 W CA -0.307 57.104 57.345 0.110 0.000 1.256 245 W CB -0.167 29.322 29.460 0.047 0.000 1.148 245 W HN 0.398 nan 8.180 nan 0.000 0.590 246 H N 0.405 119.633 119.070 0.264 0.000 2.897 246 H HA 0.158 4.717 4.556 0.004 0.000 0.347 246 H C 0.386 175.837 175.328 0.204 0.000 1.068 246 H CA 0.868 57.010 56.048 0.157 0.000 1.426 246 H CB 0.967 30.810 29.762 0.135 0.000 1.410 246 H HN 0.691 nan 8.280 nan 0.000 0.597 247 T N -0.315 114.287 114.554 0.080 0.000 3.144 247 T HA 0.114 4.467 4.350 0.004 0.000 0.290 247 T C 0.419 175.159 174.700 0.067 0.000 0.966 247 T CA 0.037 62.161 62.100 0.040 0.000 0.907 247 T CB -0.273 68.627 68.868 0.053 0.000 1.152 247 T HN 0.781 nan 8.240 nan 0.000 0.532 248 T N 0.792 115.428 114.554 0.137 0.000 2.848 248 T HA 0.448 4.800 4.350 0.004 0.000 0.285 248 T C -0.440 174.382 174.700 0.203 0.000 0.995 248 T CA -0.860 61.331 62.100 0.151 0.000 0.970 248 T CB 1.302 70.244 68.868 0.124 0.000 0.976 248 T HN 0.188 nan 8.240 nan 0.000 0.441 249 R N 4.433 125.047 120.500 0.190 0.000 2.808 249 R HA 0.116 4.459 4.340 0.004 0.000 0.248 249 R C 1.388 177.774 176.300 0.143 0.000 1.539 249 R CA -0.152 56.070 56.100 0.203 0.000 1.071 249 R CB -0.439 29.974 30.300 0.188 0.000 1.172 249 R HN 0.684 nan 8.270 nan 0.000 0.579 250 L N 1.739 123.045 121.223 0.139 0.000 2.013 250 L HA -0.270 4.072 4.340 0.004 0.000 0.212 250 L C 2.395 179.281 176.870 0.028 0.000 1.073 250 L CA 1.560 56.436 54.840 0.061 0.000 0.753 250 L CB -0.584 41.496 42.059 0.035 0.000 0.890 250 L HN 0.445 nan 8.230 nan 0.000 0.432 251 V N -3.254 116.691 119.914 0.051 0.000 2.548 251 V HA -0.143 3.979 4.120 0.004 0.000 0.249 251 V C 2.055 178.176 176.094 0.044 0.000 1.055 251 V CA 1.155 63.477 62.300 0.036 0.000 1.065 251 V CB -0.540 31.308 31.823 0.041 0.000 0.681 251 V HN 0.361 nan 8.190 nan 0.000 0.462 252 L N 1.052 122.310 121.223 0.057 0.000 2.418 252 L HA 0.279 4.622 4.340 0.004 0.000 0.218 252 L C 0.852 177.760 176.870 0.062 0.000 1.125 252 L CA 0.685 55.556 54.840 0.053 0.000 0.835 252 L CB -0.283 41.805 42.059 0.048 0.000 0.953 252 L HN 0.695 nan 8.230 nan 0.000 0.454 253 E N -2.077 118.166 120.200 0.070 0.000 2.352 253 E HA 0.302 4.654 4.350 0.004 0.000 0.280 253 E C -0.948 175.706 176.600 0.090 0.000 0.930 253 E CA -0.796 55.658 56.400 0.091 0.000 0.765 253 E CB 1.635 31.387 29.700 0.087 0.000 1.219 253 E HN -0.044 nan 8.360 nan 0.000 0.434 254 H N 0.000 119.096 119.070 0.043 0.000 2.539 254 H HA 0.000 4.558 4.556 0.004 0.000 0.296 254 H CA 0.000 56.072 56.048 0.039 0.000 1.023 254 H CB 0.000 29.780 29.762 0.030 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496