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 2pt6_1_A DATA FIRST_RESID 41 DATA SEQUENCE KKWFSEFSIM WPGQAFSLKI KKILYETKSK YQNVLVFEST TYGKVLVLDG DATA SEQUENCE VIQLTEKDEF AYHEMMTHVP MTVSKEPKNV LVVGGGDGGI IRELCKYKSV DATA SEQUENCE ENIDICEIDE TVIEVSKIYF KNISCGYEDK RVNVFIEDAS KFLENVTNTY DATA SEQUENCE DVIIVDSSDP IGPAETLFNQ NFYEKIYNAL KPNGYCVAQC ESLWIHVGTI DATA SEQUENCE KNMIGYAKKL FKKVEYANIS IPTYPCGCIG ILCCSKTDTG LTKPNKKLES DATA SEQUENCE KEFADLKYYN YENHSAAFKL PAFLLKEIEN I 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.599 176.600 -0.001 0.000 0.988 41 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 41 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 42 K N 0.818 121.203 120.400 -0.025 0.000 2.127 42 K HA 0.480 4.762 4.320 -0.064 0.000 0.240 42 K C -1.073 175.501 176.600 -0.043 0.000 1.024 42 K CA -0.258 56.062 56.287 0.054 0.000 0.918 42 K CB 0.638 33.150 32.500 0.019 0.000 1.108 42 K HN 0.340 nan 8.250 nan 0.000 0.485 43 W N 1.065 122.319 121.300 -0.077 0.000 2.819 43 W HA 0.330 5.010 4.660 0.033 0.000 0.337 43 W C -1.094 175.357 176.519 -0.113 0.000 1.077 43 W CA -0.541 56.747 57.345 -0.094 0.000 1.226 43 W CB 0.912 30.317 29.460 -0.092 0.000 1.419 43 W HN 0.291 nan 8.180 nan 0.000 0.502 44 F N 2.917 122.808 119.950 -0.098 0.000 2.404 44 F HA 0.655 5.161 4.527 -0.034 0.000 0.345 44 F C 0.042 175.838 175.800 -0.007 0.000 1.110 44 F CA -0.045 57.872 58.000 -0.137 0.000 1.130 44 F CB 0.814 39.583 39.000 -0.385 0.000 1.129 44 F HN 0.083 nan 8.300 nan 0.000 0.500 45 S N 4.974 120.128 115.700 -0.911 0.000 2.519 45 S HA 0.208 4.640 4.470 -0.064 0.000 0.309 45 S C -0.859 173.140 174.600 -1.001 0.000 1.100 45 S CA -0.786 56.956 58.200 -0.763 0.000 1.059 45 S CB 1.367 64.265 63.200 -0.504 0.000 1.008 45 S HN 0.716 nan 8.310 nan 0.000 0.478 46 E N 3.460 123.288 120.200 -0.619 0.000 1.993 46 E HA 0.311 4.622 4.350 -0.064 0.000 0.271 46 E C -1.320 175.224 176.600 -0.095 0.000 1.008 46 E CA -0.286 56.023 56.400 -0.152 0.000 0.814 46 E CB 0.256 30.146 29.700 0.317 0.000 1.098 46 E HN 0.409 nan 8.360 nan 0.000 0.407 47 F N 1.613 121.604 119.950 0.068 0.000 2.432 47 F HA 0.494 4.927 4.527 -0.157 0.000 0.329 47 F C 0.593 176.293 175.800 -0.168 0.000 1.076 47 F CA -0.566 57.441 58.000 0.013 0.000 1.018 47 F CB 2.099 41.063 39.000 -0.060 0.000 1.201 47 F HN 0.199 nan 8.300 nan 0.000 0.489 48 S N 1.021 116.582 115.700 -0.232 0.000 2.556 48 S HA 0.311 4.742 4.470 -0.064 0.000 0.280 48 S C 0.397 174.702 174.600 -0.492 0.000 1.141 48 S CA -0.784 57.053 58.200 -0.606 0.000 0.883 48 S CB 0.625 62.914 63.200 -1.519 0.000 1.103 48 S HN 0.673 nan 8.310 nan 0.000 0.453 49 I N 2.124 122.497 120.570 -0.329 0.000 2.614 49 I HA -0.014 4.117 4.170 -0.064 0.000 0.258 49 I C 1.943 177.939 176.117 -0.201 0.000 1.189 49 I CA 1.206 62.385 61.300 -0.203 0.000 1.462 49 I CB -0.329 37.590 38.000 -0.135 0.000 1.092 49 I HN 0.606 nan 8.210 nan 0.000 0.442 50 M N 0.407 119.790 119.600 -0.360 0.000 2.394 50 M HA -0.010 4.432 4.480 -0.064 0.000 0.264 50 M C 0.009 176.412 176.300 0.172 0.000 1.073 50 M CA 1.463 56.675 55.300 -0.147 0.000 1.111 50 M CB -0.154 32.307 32.600 -0.232 0.000 1.401 50 M HN 0.593 nan 8.290 nan 0.000 0.448 51 W N 0.161 121.525 121.300 0.107 0.000 2.104 51 W HA 0.497 5.111 4.660 -0.076 0.000 0.291 51 W C -3.009 173.546 176.519 0.060 0.000 0.936 51 W CA -2.541 54.846 57.345 0.071 0.000 1.856 51 W CB -0.953 28.547 29.460 0.068 0.000 2.036 51 W HN -0.255 nan 8.180 nan 0.000 0.393 52 P HA 0.208 nan 4.420 nan 0.000 0.271 52 P C 1.095 178.465 177.300 0.118 0.000 1.216 52 P CA 1.242 64.390 63.100 0.080 0.000 0.776 52 P CB 1.418 33.141 31.700 0.038 0.000 0.881 53 G N 1.230 110.101 108.800 0.118 0.000 2.159 53 G HA2 -0.195 3.727 3.960 -0.064 0.000 0.256 53 G HA3 -0.195 3.727 3.960 -0.064 0.000 0.256 53 G C -0.083 174.891 174.900 0.124 0.000 0.977 53 G CA 0.486 45.648 45.100 0.103 0.000 0.652 53 G HN 0.908 nan 8.290 nan 0.000 0.531 54 Q N -1.185 118.725 119.800 0.184 0.000 2.416 54 Q HA 0.844 5.146 4.340 -0.064 0.000 0.281 54 Q C -0.788 175.329 176.000 0.195 0.000 1.067 54 Q CA -0.589 55.310 55.803 0.160 0.000 0.809 54 Q CB 2.316 31.133 28.738 0.131 0.000 1.418 54 Q HN 1.572 nan 8.270 nan 0.000 0.411 55 A N 1.548 124.407 122.820 0.065 0.000 2.547 55 A HA 0.715 4.996 4.320 -0.064 0.000 0.297 55 A C -2.171 175.400 177.584 -0.021 0.000 1.056 55 A CA -0.603 51.382 52.037 -0.086 0.000 0.688 55 A CB 1.624 20.274 19.000 -0.584 0.000 1.282 55 A HN 0.662 nan 8.150 nan 0.000 0.400 56 F N 1.575 121.427 119.950 -0.163 0.000 2.480 56 F HA 0.781 5.282 4.527 -0.045 0.000 0.329 56 F C -0.042 175.707 175.800 -0.084 0.000 1.091 56 F CA -0.315 57.620 58.000 -0.107 0.000 0.972 56 F CB 2.158 41.106 39.000 -0.087 0.000 1.150 56 F HN 0.462 nan 8.300 nan 0.000 0.467 57 S N 5.516 120.747 115.700 -0.781 0.000 2.536 57 S HA 0.759 5.190 4.470 -0.064 0.000 0.287 57 S C -1.231 173.149 174.600 -0.367 0.000 1.101 57 S CA -0.683 57.288 58.200 -0.383 0.000 0.950 57 S CB 1.755 64.866 63.200 -0.149 0.000 1.056 57 S HN 0.587 nan 8.310 nan 0.000 0.481 58 L N 1.964 123.196 121.223 0.014 0.000 2.381 58 L HA 0.549 4.851 4.340 -0.064 0.000 0.268 58 L C -0.162 176.638 176.870 -0.117 0.000 0.997 58 L CA -0.796 54.043 54.840 -0.002 0.000 0.818 58 L CB 1.936 44.080 42.059 0.140 0.000 1.310 58 L HN 0.481 nan 8.230 nan 0.000 0.416 59 K N 2.574 122.585 120.400 -0.648 0.000 2.322 59 K HA 0.429 4.711 4.320 -0.064 0.000 0.283 59 K C -0.725 175.633 176.600 -0.404 0.000 1.042 59 K CA -0.331 55.291 56.287 -1.109 0.000 0.958 59 K CB 0.662 32.314 32.500 -1.413 0.000 0.984 59 K HN 0.437 nan 8.250 nan 0.000 0.473 60 I N 5.014 125.358 120.570 -0.375 0.000 2.325 60 I HA 0.048 4.179 4.170 -0.064 0.000 0.291 60 I C 1.258 177.313 176.117 -0.102 0.000 1.019 60 I CA -0.122 61.074 61.300 -0.174 0.000 1.302 60 I CB 1.464 39.285 38.000 -0.300 0.000 1.401 60 I HN 0.738 nan 8.210 nan 0.000 0.485 61 K N 6.745 127.151 120.400 0.011 0.000 2.067 61 K HA 0.054 4.336 4.320 -0.064 0.000 0.203 61 K C 0.034 176.641 176.600 0.012 0.000 1.048 61 K CA 0.961 57.247 56.287 -0.002 0.000 0.954 61 K CB 0.396 32.907 32.500 0.018 0.000 0.737 61 K HN 0.694 nan 8.250 nan 0.000 0.444 62 K N -0.022 120.410 120.400 0.054 0.000 2.572 62 K HA 0.270 4.551 4.320 -0.064 0.000 0.263 62 K C -1.084 175.565 176.600 0.083 0.000 0.932 62 K CA -0.716 55.597 56.287 0.044 0.000 0.838 62 K CB 1.136 33.654 32.500 0.030 0.000 1.366 62 K HN -0.094 nan 8.250 nan 0.000 0.425 63 I N 3.970 124.570 120.570 0.050 0.000 2.496 63 I HA 0.023 4.155 4.170 -0.064 0.000 0.285 63 I C 0.872 177.009 176.117 0.033 0.000 1.080 63 I CA -0.421 60.916 61.300 0.062 0.000 1.404 63 I CB 0.587 38.597 38.000 0.017 0.000 1.403 63 I HN 0.613 nan 8.210 nan 0.000 0.539 64 L N 6.113 127.333 121.223 -0.004 0.000 2.467 64 L HA 0.210 4.512 4.340 -0.064 0.000 0.213 64 L C -0.304 176.529 176.870 -0.063 0.000 1.053 64 L CA 0.146 54.935 54.840 -0.085 0.000 0.847 64 L CB 0.278 42.173 42.059 -0.274 0.000 1.075 64 L HN 0.524 nan 8.230 nan 0.000 0.479 65 Y N 0.166 120.321 120.300 -0.242 0.000 2.521 65 Y HA 0.432 4.944 4.550 -0.063 0.000 0.328 65 Y C -1.474 174.386 175.900 -0.067 0.000 1.151 65 Y CA -1.081 56.918 58.100 -0.169 0.000 1.054 65 Y CB 1.603 39.868 38.460 -0.325 0.000 1.338 65 Y HN -0.089 nan 8.280 nan 0.000 0.453 66 E N 3.067 122.849 120.200 -0.696 0.000 2.304 66 E HA 0.565 4.876 4.350 -0.064 0.000 0.277 66 E C -1.655 174.568 176.600 -0.629 0.000 0.898 66 E CA -0.712 55.411 56.400 -0.462 0.000 0.764 66 E CB 2.529 32.104 29.700 -0.208 0.000 1.216 66 E HN 0.627 nan 8.360 nan 0.000 0.419 67 T N 1.612 115.960 114.554 -0.343 0.000 2.802 67 T HA 0.314 4.626 4.350 -0.064 0.000 0.311 67 T C -1.802 172.881 174.700 -0.028 0.000 1.405 67 T CA -0.712 61.280 62.100 -0.179 0.000 1.016 67 T CB 1.427 70.228 68.868 -0.111 0.000 1.352 67 T HN 0.294 nan 8.240 nan 0.000 0.498 68 K N 2.419 122.817 120.400 -0.003 0.000 2.334 68 K HA 0.568 4.850 4.320 -0.064 0.000 0.265 68 K C 0.469 177.093 176.600 0.040 0.000 1.039 68 K CA -0.544 55.758 56.287 0.024 0.000 0.920 68 K CB 0.626 33.131 32.500 0.009 0.000 1.160 68 K HN 0.673 nan 8.250 nan 0.000 0.451 69 S N 2.671 118.413 115.700 0.070 0.000 2.632 69 S HA 0.117 4.549 4.470 -0.064 0.000 0.267 69 S C 1.224 175.830 174.600 0.011 0.000 1.193 69 S CA -0.423 57.822 58.200 0.075 0.000 1.003 69 S CB 1.086 64.368 63.200 0.137 0.000 1.073 69 S HN 0.740 nan 8.310 nan 0.000 0.553 70 K N -0.772 119.599 120.400 -0.048 0.000 2.280 70 K HA -0.098 4.184 4.320 -0.064 0.000 0.202 70 K C 0.935 177.275 176.600 -0.434 0.000 1.047 70 K CA 1.407 57.530 56.287 -0.272 0.000 0.942 70 K CB -0.224 32.037 32.500 -0.398 0.000 0.739 70 K HN 0.779 nan 8.250 nan 0.000 0.457 71 Y N -0.475 119.850 120.300 0.041 0.000 2.535 71 Y HA 0.137 4.648 4.550 -0.065 0.000 0.264 71 Y C 0.505 176.429 175.900 0.040 0.000 1.087 71 Y CA -0.417 57.706 58.100 0.039 0.000 1.285 71 Y CB 0.803 39.287 38.460 0.040 0.000 1.200 71 Y HN 0.051 nan 8.280 nan 0.000 0.514 72 Q N -0.812 119.092 119.800 0.174 0.000 2.687 72 Q HA 0.300 4.602 4.340 -0.064 0.000 0.295 72 Q C -1.729 174.333 176.000 0.104 0.000 0.920 72 Q CA -1.025 54.856 55.803 0.130 0.000 0.766 72 Q CB 1.080 29.901 28.738 0.139 0.000 1.467 72 Q HN -0.070 nan 8.270 nan 0.000 0.415 73 N N 0.342 119.097 118.700 0.091 0.000 2.497 73 N HA 0.357 5.059 4.740 -0.064 0.000 0.271 73 N C -0.941 174.629 175.510 0.101 0.000 1.142 73 N CA -0.028 53.072 53.050 0.083 0.000 0.965 73 N CB 1.549 40.084 38.487 0.079 0.000 1.077 73 N HN 0.351 nan 8.380 nan 0.000 0.462 74 V N 3.044 123.017 119.914 0.097 0.000 2.495 74 V HA 0.462 4.543 4.120 -0.064 0.000 0.298 74 V C -0.318 175.839 176.094 0.105 0.000 1.031 74 V CA -0.834 61.544 62.300 0.130 0.000 0.871 74 V CB 1.698 33.642 31.823 0.201 0.000 0.988 74 V HN 0.443 nan 8.190 nan 0.000 0.432 75 L N 6.211 127.503 121.223 0.115 0.000 2.436 75 L HA 0.816 5.118 4.340 -0.064 0.000 0.268 75 L C -1.075 175.868 176.870 0.121 0.000 0.974 75 L CA -0.156 54.746 54.840 0.103 0.000 0.826 75 L CB 2.183 44.303 42.059 0.101 0.000 1.291 75 L HN 0.410 nan 8.230 nan 0.000 0.406 76 V N 5.927 125.904 119.914 0.106 0.000 2.487 76 V HA 0.634 4.716 4.120 -0.064 0.000 0.298 76 V C -0.543 175.584 176.094 0.054 0.000 1.028 76 V CA -0.391 61.927 62.300 0.029 0.000 0.860 76 V CB 1.217 32.943 31.823 -0.161 0.000 0.991 76 V HN 0.695 nan 8.190 nan 0.000 0.427 77 F N 1.472 121.374 119.950 -0.081 0.000 2.613 77 F HA 0.869 5.366 4.527 -0.050 0.000 0.314 77 F C -0.510 175.254 175.800 -0.060 0.000 1.075 77 F CA -1.390 56.558 58.000 -0.087 0.000 0.945 77 F CB 1.747 40.697 39.000 -0.082 0.000 1.310 77 F HN 0.427 nan 8.300 nan 0.000 0.467 78 E N 2.017 122.282 120.200 0.110 0.000 2.130 78 E HA 0.381 4.693 4.350 -0.064 0.000 0.284 78 E C -0.451 176.264 176.600 0.192 0.000 1.018 78 E CA -0.356 56.070 56.400 0.043 0.000 0.817 78 E CB 0.925 30.642 29.700 0.029 0.000 1.078 78 E HN 0.812 nan 8.360 nan 0.000 0.396 79 S N 2.306 118.078 115.700 0.120 0.000 2.645 79 S HA 0.130 4.562 4.470 -0.064 0.000 0.266 79 S C 1.221 175.879 174.600 0.096 0.000 1.258 79 S CA 0.059 58.386 58.200 0.212 0.000 0.990 79 S CB 1.168 64.493 63.200 0.208 0.000 0.967 79 S HN 0.652 nan 8.310 nan 0.000 0.556 80 T N -2.425 112.153 114.554 0.041 0.000 2.942 80 T HA 0.004 4.316 4.350 -0.064 0.000 0.265 80 T C 1.454 176.177 174.700 0.038 0.000 1.062 80 T CA 1.242 63.343 62.100 0.003 0.000 1.139 80 T CB -0.934 67.892 68.868 -0.071 0.000 0.883 80 T HN 0.912 nan 8.240 nan 0.000 0.468 81 T N -3.180 111.436 114.554 0.103 0.000 2.986 81 T HA 0.293 4.605 4.350 -0.064 0.000 0.264 81 T C 0.744 175.465 174.700 0.036 0.000 0.964 81 T CA -0.484 61.666 62.100 0.083 0.000 0.895 81 T CB -0.271 68.656 68.868 0.098 0.000 1.163 81 T HN 0.313 nan 8.240 nan 0.000 0.517 82 Y N 2.364 122.686 120.300 0.037 0.000 2.555 82 Y HA 0.534 5.049 4.550 -0.059 0.000 0.259 82 Y C 1.815 177.725 175.900 0.018 0.000 1.179 82 Y CA -0.273 57.851 58.100 0.039 0.000 1.230 82 Y CB 0.284 38.779 38.460 0.058 0.000 1.146 82 Y HN 0.560 nan 8.280 nan 0.000 0.526 83 G N 0.951 109.812 108.800 0.101 0.000 2.575 83 G HA2 -0.322 3.599 3.960 -0.064 0.000 0.267 83 G HA3 -0.322 3.599 3.960 -0.064 0.000 0.267 83 G C -0.095 174.817 174.900 0.022 0.000 1.264 83 G CA -0.450 44.684 45.100 0.057 0.000 0.935 83 G HN 0.221 nan 8.290 nan 0.000 0.568 84 K N -0.559 119.852 120.400 0.018 0.000 2.237 84 K HA 0.519 4.801 4.320 -0.064 0.000 0.270 84 K C -0.216 176.430 176.600 0.077 0.000 1.015 84 K CA -0.212 56.051 56.287 -0.040 0.000 0.949 84 K CB 1.321 33.705 32.500 -0.193 0.000 0.976 84 K HN 0.451 nan 8.250 nan 0.000 0.472 85 V N 3.985 123.804 119.914 -0.158 0.000 2.638 85 V HA 0.265 4.347 4.120 -0.064 0.000 0.306 85 V C -1.061 174.947 176.094 -0.144 0.000 1.052 85 V CA -1.022 61.081 62.300 -0.329 0.000 0.885 85 V CB 1.630 32.822 31.823 -1.052 0.000 0.999 85 V HN 0.531 nan 8.190 nan 0.000 0.424 86 L N 6.296 127.455 121.223 -0.107 0.000 2.295 86 L HA 0.813 5.115 4.340 -0.064 0.000 0.285 86 L C -0.650 176.167 176.870 -0.089 0.000 1.035 86 L CA 0.087 54.880 54.840 -0.078 0.000 0.806 86 L CB 1.700 43.599 42.059 -0.268 0.000 1.214 86 L HN 0.463 nan 8.230 nan 0.000 0.426 87 V N 6.446 126.341 119.914 -0.031 0.000 2.531 87 V HA 0.510 4.591 4.120 -0.064 0.000 0.301 87 V C -0.401 175.739 176.094 0.076 0.000 1.034 87 V CA -0.561 61.740 62.300 0.002 0.000 0.865 87 V CB 1.706 33.465 31.823 -0.107 0.000 0.995 87 V HN 0.611 nan 8.190 nan 0.000 0.424 88 L N 3.480 124.767 121.223 0.106 0.000 2.376 88 L HA 0.578 4.879 4.340 -0.064 0.000 0.275 88 L C -0.151 176.800 176.870 0.135 0.000 0.987 88 L CA -0.672 54.236 54.840 0.112 0.000 0.828 88 L CB 1.755 43.868 42.059 0.089 0.000 1.249 88 L HN 0.617 nan 8.230 nan 0.000 0.409 89 D N 3.393 123.872 120.400 0.131 0.000 2.701 89 D HA -0.199 4.403 4.640 -0.064 0.000 0.235 89 D C 1.176 177.576 176.300 0.167 0.000 1.155 89 D CA 1.666 55.742 54.000 0.127 0.000 0.649 89 D CB -0.588 40.270 40.800 0.096 0.000 1.050 89 D HN 1.107 nan 8.370 nan 0.000 0.425 90 G N -2.340 106.607 108.800 0.245 0.000 2.162 90 G HA2 -0.288 3.634 3.960 -0.064 0.000 0.260 90 G HA3 -0.288 3.634 3.960 -0.064 0.000 0.260 90 G C 0.317 175.498 174.900 0.468 0.000 0.976 90 G CA 0.307 45.632 45.100 0.375 0.000 0.655 90 G HN 0.626 nan 8.290 nan 0.000 0.533 91 V N 1.728 121.861 119.914 0.366 0.000 2.495 91 V HA 0.513 4.595 4.120 -0.064 0.000 0.298 91 V C 0.911 177.187 176.094 0.303 0.000 1.031 91 V CA -0.964 61.575 62.300 0.398 0.000 0.871 91 V CB 1.755 33.782 31.823 0.341 0.000 0.988 91 V HN 0.313 nan 8.190 nan 0.000 0.432 92 I N 4.688 125.457 120.570 0.330 0.000 2.662 92 I HA 0.029 4.161 4.170 -0.064 0.000 0.285 92 I C 1.218 177.439 176.117 0.174 0.000 1.161 92 I CA 0.291 61.712 61.300 0.200 0.000 1.415 92 I CB 0.638 38.777 38.000 0.232 0.000 1.385 92 I HN 0.698 nan 8.210 nan 0.000 0.552 93 Q N 6.195 126.045 119.800 0.083 0.000 2.394 93 Q HA 0.253 4.555 4.340 -0.064 0.000 0.218 93 Q C -0.261 175.760 176.000 0.035 0.000 0.907 93 Q CA 0.577 56.417 55.803 0.062 0.000 0.919 93 Q CB 0.728 29.463 28.738 -0.005 0.000 1.051 93 Q HN 0.683 nan 8.270 nan 0.000 0.538 94 L N -2.950 118.226 121.223 -0.079 0.000 2.794 94 L HA 0.682 4.984 4.340 -0.064 0.000 0.261 94 L C -0.822 175.955 176.870 -0.156 0.000 0.989 94 L CA -0.741 53.998 54.840 -0.167 0.000 0.900 94 L CB 1.678 43.639 42.059 -0.164 0.000 1.473 94 L HN -0.056 nan 8.230 nan 0.000 0.414 95 T N -3.085 111.399 114.554 -0.117 0.000 2.906 95 T HA 0.535 4.847 4.350 -0.064 0.000 0.295 95 T C 0.453 175.191 174.700 0.064 0.000 1.061 95 T CA -0.233 61.868 62.100 0.002 0.000 1.000 95 T CB 1.958 70.874 68.868 0.080 0.000 1.103 95 T HN 0.828 nan 8.240 nan 0.000 0.486 96 E N 0.633 120.924 120.200 0.151 0.000 2.160 96 E HA -0.189 4.123 4.350 -0.064 0.000 0.195 96 E C 1.851 178.541 176.600 0.151 0.000 0.991 96 E CA 1.149 57.653 56.400 0.172 0.000 0.810 96 E CB -0.009 29.794 29.700 0.173 0.000 0.742 96 E HN 0.720 nan 8.360 nan 0.000 0.466 97 K N 0.921 121.393 120.400 0.119 0.000 2.057 97 K HA -0.172 4.109 4.320 -0.064 0.000 0.207 97 K C 1.326 177.975 176.600 0.082 0.000 1.049 97 K CA 1.901 58.236 56.287 0.081 0.000 0.931 97 K CB 0.209 32.654 32.500 -0.092 0.000 0.714 97 K HN 0.104 nan 8.250 nan 0.000 0.440 98 D N -0.910 119.443 120.400 -0.077 0.000 2.500 98 D HA -0.075 4.527 4.640 -0.064 0.000 0.217 98 D C 1.120 177.043 176.300 -0.628 0.000 1.159 98 D CA 0.187 53.924 54.000 -0.439 0.000 0.828 98 D CB 0.026 40.648 40.800 -0.297 0.000 1.039 98 D HN 0.365 nan 8.370 nan 0.000 0.512 99 E N 1.366 121.385 120.200 -0.301 0.000 2.171 99 E HA -0.257 4.055 4.350 -0.064 0.000 0.197 99 E C 1.758 178.236 176.600 -0.203 0.000 0.997 99 E CA 1.450 57.697 56.400 -0.254 0.000 0.810 99 E CB -1.442 28.256 29.700 -0.003 0.000 0.738 99 E HN 0.460 nan 8.360 nan 0.000 0.467 100 F N 0.616 120.588 119.950 0.037 0.000 2.250 100 F HA 0.104 4.594 4.527 -0.062 0.000 0.301 100 F C 2.206 178.006 175.800 -0.001 0.000 1.077 100 F CA 0.723 58.773 58.000 0.083 0.000 1.348 100 F CB -0.863 38.206 39.000 0.115 0.000 1.040 100 F HN 0.137 nan 8.300 nan 0.000 0.509 101 A N 0.258 122.704 122.820 -0.624 0.000 1.873 101 A HA -0.136 4.146 4.320 -0.064 0.000 0.215 101 A C 2.195 179.453 177.584 -0.543 0.000 1.186 101 A CA 1.450 53.056 52.037 -0.718 0.000 0.616 101 A CB -1.581 16.863 19.000 -0.927 0.000 0.823 101 A HN 0.569 nan 8.150 nan 0.000 0.442 102 Y N 0.354 120.331 120.300 -0.539 0.000 2.163 102 Y HA -0.231 4.283 4.550 -0.061 0.000 0.288 102 Y C 2.375 178.118 175.900 -0.263 0.000 1.136 102 Y CA 2.302 60.163 58.100 -0.397 0.000 1.147 102 Y CB -0.660 37.551 38.460 -0.416 0.000 0.987 102 Y HN 0.556 nan 8.280 nan 0.000 0.509 103 H N -0.556 118.453 119.070 -0.103 0.000 2.357 103 H HA -0.110 4.408 4.556 -0.063 0.000 0.301 103 H C 2.091 177.293 175.328 -0.209 0.000 1.082 103 H CA 1.462 57.406 56.048 -0.172 0.000 1.342 103 H CB 0.018 29.772 29.762 -0.014 0.000 1.389 103 H HN 0.442 nan 8.280 nan 0.000 0.511 104 E N 0.295 120.525 120.200 0.049 0.000 2.051 104 E HA -0.175 4.137 4.350 -0.064 0.000 0.192 104 E C 2.036 178.632 176.600 -0.007 0.000 0.991 104 E CA 1.064 57.522 56.400 0.097 0.000 0.799 104 E CB 0.070 30.023 29.700 0.422 0.000 0.748 104 E HN 0.391 nan 8.360 nan 0.000 0.449 105 M N -0.069 119.514 119.600 -0.028 0.000 2.132 105 M HA -0.082 4.360 4.480 -0.064 0.000 0.263 105 M C 2.262 178.451 176.300 -0.185 0.000 1.065 105 M CA 1.239 56.525 55.300 -0.023 0.000 1.122 105 M CB -0.630 31.915 32.600 -0.092 0.000 1.365 105 M HN 0.191 nan 8.290 nan 0.000 0.411 106 M N -0.602 118.798 119.600 -0.333 0.000 2.213 106 M HA -0.127 4.315 4.480 -0.064 0.000 0.263 106 M C 1.855 177.985 176.300 -0.285 0.000 1.062 106 M CA 1.462 56.545 55.300 -0.362 0.000 1.105 106 M CB -1.268 30.991 32.600 -0.569 0.000 1.385 106 M HN 0.288 nan 8.290 nan 0.000 0.417 107 T N -1.483 112.872 114.554 -0.332 0.000 2.925 107 T HA -0.002 4.310 4.350 -0.064 0.000 0.245 107 T C 1.623 176.129 174.700 -0.323 0.000 1.025 107 T CA 0.726 62.610 62.100 -0.360 0.000 1.149 107 T CB -0.209 68.372 68.868 -0.478 0.000 0.866 107 T HN 0.333 nan 8.240 nan 0.000 0.437 108 H N 0.696 119.649 119.070 -0.196 0.000 2.529 108 H HA 0.226 4.744 4.556 -0.064 0.000 0.277 108 H C 2.317 177.404 175.328 -0.401 0.000 0.999 108 H CA 0.139 55.946 56.048 -0.401 0.000 1.256 108 H CB -0.552 28.659 29.762 -0.919 0.000 1.402 108 H HN 0.143 nan 8.280 nan 0.000 0.566 109 V N 2.467 122.272 119.914 -0.182 0.000 2.223 109 V HA -0.167 3.915 4.120 -0.064 0.000 0.244 109 V C -0.222 175.824 176.094 -0.079 0.000 1.045 109 V CA 2.273 64.439 62.300 -0.224 0.000 1.000 109 V CB -1.187 30.492 31.823 -0.239 0.000 0.635 109 V HN 0.393 nan 8.190 nan 0.000 0.445 110 P HA -0.117 nan 4.420 nan 0.000 0.221 110 P C 1.741 178.947 177.300 -0.156 0.000 1.150 110 P CA 1.446 64.452 63.100 -0.156 0.000 0.800 110 P CB -0.098 31.539 31.700 -0.104 0.000 0.787 111 M N -0.193 119.315 119.600 -0.154 0.000 2.419 111 M HA -0.015 4.427 4.480 -0.064 0.000 0.264 111 M C 1.816 178.052 176.300 -0.107 0.000 1.082 111 M CA 1.718 56.859 55.300 -0.265 0.000 1.119 111 M CB -1.752 30.472 32.600 -0.627 0.000 1.398 111 M HN 0.077 nan 8.290 nan 0.000 0.453 112 T N -3.050 111.526 114.554 0.036 0.000 3.067 112 T HA 0.093 4.405 4.350 -0.064 0.000 0.257 112 T C 1.770 176.507 174.700 0.062 0.000 1.105 112 T CA 0.344 62.515 62.100 0.117 0.000 1.104 112 T CB -0.344 68.665 68.868 0.236 0.000 0.925 112 T HN 0.109 nan 8.240 nan 0.000 0.498 113 V N 0.943 120.846 119.914 -0.019 0.000 2.500 113 V HA 0.124 4.206 4.120 -0.064 0.000 0.243 113 V C 1.649 177.682 176.094 -0.102 0.000 1.039 113 V CA 0.591 62.809 62.300 -0.136 0.000 1.053 113 V CB -0.243 31.365 31.823 -0.357 0.000 0.695 113 V HN 0.506 nan 8.190 nan 0.000 0.463 114 S N 0.432 116.083 115.700 -0.082 0.000 2.525 114 S HA 0.024 4.456 4.470 -0.064 0.000 0.285 114 S C 1.364 176.015 174.600 0.085 0.000 1.283 114 S CA -0.255 58.026 58.200 0.135 0.000 1.072 114 S CB 0.412 63.697 63.200 0.142 0.000 0.867 114 S HN 0.317 nan 8.310 nan 0.000 0.492 115 K N 3.301 123.767 120.400 0.109 0.000 1.984 115 K HA 0.038 4.320 4.320 -0.064 0.000 0.209 115 K C 0.245 176.885 176.600 0.067 0.000 1.046 115 K CA 1.013 57.346 56.287 0.076 0.000 0.934 115 K CB 0.019 32.561 32.500 0.071 0.000 0.717 115 K HN 0.604 nan 8.250 nan 0.000 0.438 116 E N 0.864 121.101 120.200 0.063 0.000 3.626 116 E HA 0.202 4.514 4.350 -0.064 0.000 0.245 116 E C -2.629 174.000 176.600 0.049 0.000 1.236 116 E CA -1.552 54.883 56.400 0.058 0.000 1.072 116 E CB 1.633 31.364 29.700 0.051 0.000 1.309 116 E HN 0.131 nan 8.360 nan 0.000 0.400 117 P HA 0.127 nan 4.420 nan 0.000 0.271 117 P C 0.413 177.733 177.300 0.034 0.000 1.220 117 P CA -0.218 62.899 63.100 0.028 0.000 0.768 117 P CB 1.463 33.151 31.700 -0.019 0.000 0.848 118 K N 1.252 121.677 120.400 0.042 0.000 2.387 118 K HA 0.145 4.426 4.320 -0.064 0.000 0.197 118 K C 0.351 176.989 176.600 0.063 0.000 1.127 118 K CA 0.545 56.860 56.287 0.047 0.000 0.950 118 K CB 0.127 32.647 32.500 0.033 0.000 1.017 118 K HN 0.354 nan 8.250 nan 0.000 0.519 119 N N 0.754 119.502 118.700 0.080 0.000 2.399 119 N HA 0.270 4.972 4.740 -0.064 0.000 0.284 119 N C -1.652 174.013 175.510 0.258 0.000 1.025 119 N CA -0.337 52.804 53.050 0.151 0.000 0.885 119 N CB 1.538 40.071 38.487 0.076 0.000 1.339 119 N HN -0.314 nan 8.380 nan 0.000 0.487 120 V N 3.016 123.071 119.914 0.235 0.000 2.735 120 V HA 0.545 4.627 4.120 -0.064 0.000 0.310 120 V C -0.628 175.447 176.094 -0.032 0.000 1.061 120 V CA -0.902 61.461 62.300 0.106 0.000 0.913 120 V CB 1.833 33.658 31.823 0.003 0.000 1.005 120 V HN 0.546 nan 8.190 nan 0.000 0.428 121 L N 5.241 126.259 121.223 -0.341 0.000 2.329 121 L HA 0.792 5.094 4.340 -0.064 0.000 0.279 121 L C -0.690 176.001 176.870 -0.299 0.000 1.014 121 L CA -0.093 54.426 54.840 -0.535 0.000 0.814 121 L CB 1.978 43.353 42.059 -1.140 0.000 1.257 121 L HN 0.440 nan 8.230 nan 0.000 0.424 122 V N 5.479 125.254 119.914 -0.233 0.000 2.417 122 V HA 0.482 4.564 4.120 -0.064 0.000 0.291 122 V C -0.314 175.673 176.094 -0.177 0.000 1.024 122 V CA -0.752 61.446 62.300 -0.170 0.000 0.861 122 V CB 1.650 33.395 31.823 -0.129 0.000 0.985 122 V HN 0.539 nan 8.190 nan 0.000 0.436 123 V N 5.302 125.137 119.914 -0.131 0.000 2.383 123 V HA 0.818 4.899 4.120 -0.064 0.000 0.275 123 V C 0.968 177.021 176.094 -0.068 0.000 1.036 123 V CA 1.033 63.272 62.300 -0.102 0.000 0.889 123 V CB 0.445 32.257 31.823 -0.019 0.000 0.985 123 V HN 1.318 nan 8.190 nan 0.000 0.459 124 G N 4.362 113.119 108.800 -0.072 0.000 2.498 124 G HA2 0.212 4.133 3.960 -0.064 0.000 0.251 124 G HA3 0.212 4.133 3.960 -0.064 0.000 0.251 124 G C 0.867 175.760 174.900 -0.012 0.000 1.170 124 G CA -0.086 44.990 45.100 -0.040 0.000 0.944 124 G HN 2.240 nan 8.290 nan 0.000 0.567 125 G N -0.771 108.044 108.800 0.026 0.000 2.225 125 G HA2 0.123 4.044 3.960 -0.064 0.000 0.267 125 G HA3 0.123 4.044 3.960 -0.064 0.000 0.267 125 G C 2.085 177.012 174.900 0.046 0.000 1.024 125 G CA 1.307 46.431 45.100 0.040 0.000 0.784 125 G HN 2.410 nan 8.290 nan 0.000 0.507 126 G N 1.166 110.006 108.800 0.066 0.000 2.485 126 G HA2 -0.225 3.696 3.960 -0.064 0.000 0.221 126 G HA3 -0.225 3.696 3.960 -0.064 0.000 0.221 126 G C 1.484 176.486 174.900 0.169 0.000 1.115 126 G CA 1.577 46.748 45.100 0.118 0.000 0.751 126 G HN 0.838 nan 8.290 nan 0.000 0.567 127 D N 0.275 120.728 120.400 0.088 0.000 2.221 127 D HA -0.014 4.588 4.640 -0.064 0.000 0.204 127 D C 1.911 178.270 176.300 0.098 0.000 0.982 127 D CA 1.292 55.329 54.000 0.062 0.000 0.857 127 D CB -0.582 40.192 40.800 -0.042 0.000 0.934 127 D HN 0.626 nan 8.370 nan 0.000 0.475 128 G N 0.216 109.018 108.800 0.003 0.000 2.176 128 G HA2 -0.295 3.627 3.960 -0.064 0.000 0.253 128 G HA3 -0.295 3.627 3.960 -0.064 0.000 0.253 128 G C 1.127 175.836 174.900 -0.319 0.000 0.979 128 G CA 0.665 45.630 45.100 -0.225 0.000 0.641 128 G HN 0.654 nan 8.290 nan 0.000 0.530 129 G N 0.825 109.343 108.800 -0.470 0.000 2.476 129 G HA2 -0.130 3.792 3.960 -0.064 0.000 0.218 129 G HA3 -0.130 3.792 3.960 -0.064 0.000 0.218 129 G C 1.739 176.283 174.900 -0.593 0.000 1.164 129 G CA 1.494 46.092 45.100 -0.837 0.000 0.768 129 G HN 0.488 nan 8.290 nan 0.000 0.560 130 I N 1.115 121.400 120.570 -0.475 0.000 2.127 130 I HA -0.143 3.989 4.170 -0.064 0.000 0.241 130 I C 2.878 178.875 176.117 -0.200 0.000 1.075 130 I CA 1.042 62.202 61.300 -0.233 0.000 1.334 130 I CB -1.093 36.817 38.000 -0.148 0.000 1.040 130 I HN 0.188 nan 8.210 nan 0.000 0.405 131 I N 0.402 120.829 120.570 -0.237 0.000 2.194 131 I HA -0.333 3.798 4.170 -0.064 0.000 0.246 131 I C 2.851 178.860 176.117 -0.180 0.000 1.093 131 I CA 1.339 62.501 61.300 -0.231 0.000 1.355 131 I CB -0.491 37.278 38.000 -0.386 0.000 1.046 131 I HN 0.246 nan 8.210 nan 0.000 0.413 132 R N 0.885 121.268 120.500 -0.194 0.000 2.105 132 R HA -0.200 4.102 4.340 -0.064 0.000 0.239 132 R C 2.039 178.306 176.300 -0.056 0.000 1.135 132 R CA 1.553 57.582 56.100 -0.119 0.000 0.967 132 R CB -0.038 30.201 30.300 -0.102 0.000 0.861 132 R HN 0.331 nan 8.270 nan 0.000 0.442 133 E N 0.608 120.784 120.200 -0.040 0.000 2.112 133 E HA -0.112 4.200 4.350 -0.064 0.000 0.190 133 E C 2.137 178.853 176.600 0.193 0.000 0.979 133 E CA 0.674 57.111 56.400 0.061 0.000 0.814 133 E CB -0.127 29.520 29.700 -0.088 0.000 0.762 133 E HN 0.408 nan 8.360 nan 0.000 0.460 134 L N 0.218 121.502 121.223 0.102 0.000 2.083 134 L HA -0.166 4.136 4.340 -0.064 0.000 0.209 134 L C 2.459 179.454 176.870 0.210 0.000 1.083 134 L CA 0.763 55.712 54.840 0.182 0.000 0.752 134 L CB -0.385 41.684 42.059 0.017 0.000 0.899 134 L HN 0.151 nan 8.230 nan 0.000 0.433 135 C N -0.101 119.240 119.300 0.068 0.000 2.422 135 C HA -0.116 4.306 4.460 -0.064 0.000 0.286 135 C C 2.572 177.555 174.990 -0.011 0.000 1.412 135 C CA 0.508 59.541 59.018 0.024 0.000 1.786 135 C CB -0.946 26.774 27.740 -0.034 0.000 1.835 135 C HN 0.420 nan 8.230 nan 0.000 0.533 136 K N -0.526 119.831 120.400 -0.073 0.000 2.283 136 K HA -0.061 4.221 4.320 -0.064 0.000 0.202 136 K C -0.225 176.182 176.600 -0.321 0.000 1.048 136 K CA 0.776 56.817 56.287 -0.409 0.000 0.948 136 K CB -0.111 31.855 32.500 -0.890 0.000 0.742 136 K HN 0.546 nan 8.250 nan 0.000 0.458 137 Y N 1.622 121.966 120.300 0.073 0.000 2.504 137 Y HA 0.071 4.583 4.550 -0.064 0.000 0.351 137 Y C 1.040 176.994 175.900 0.090 0.000 0.988 137 Y CA -0.199 58.011 58.100 0.184 0.000 1.239 137 Y CB 0.787 39.366 38.460 0.197 0.000 1.128 137 Y HN -0.148 nan 8.280 nan 0.000 0.525 138 K N 0.791 121.303 120.400 0.185 0.000 2.211 138 K HA -0.145 4.137 4.320 -0.064 0.000 0.203 138 K C 2.081 178.755 176.600 0.123 0.000 1.050 138 K CA 1.371 57.727 56.287 0.115 0.000 0.945 138 K CB 0.073 32.620 32.500 0.078 0.000 0.732 138 K HN 0.670 nan 8.250 nan 0.000 0.451 139 S N 0.508 116.306 115.700 0.163 0.000 2.447 139 S HA -0.043 4.389 4.470 -0.064 0.000 0.233 139 S C 0.980 175.644 174.600 0.107 0.000 1.006 139 S CA 0.074 58.349 58.200 0.126 0.000 0.957 139 S CB -0.264 63.017 63.200 0.134 0.000 0.773 139 S HN -0.062 nan 8.310 nan 0.000 0.507 140 V N 2.745 122.736 119.914 0.129 0.000 2.529 140 V HA 0.104 4.185 4.120 -0.064 0.000 0.292 140 V C 1.056 177.196 176.094 0.078 0.000 1.028 140 V CA 0.366 62.724 62.300 0.096 0.000 1.074 140 V CB 0.825 32.711 31.823 0.105 0.000 0.958 140 V HN 0.534 nan 8.190 nan 0.000 0.481 141 E N 3.261 123.501 120.200 0.066 0.000 2.340 141 E HA 0.154 4.466 4.350 -0.064 0.000 0.198 141 E C 0.614 177.252 176.600 0.064 0.000 0.961 141 E CA 0.073 56.508 56.400 0.058 0.000 0.905 141 E CB 0.504 30.233 29.700 0.048 0.000 0.884 141 E HN 0.689 nan 8.360 nan 0.000 0.491 142 N N 0.590 119.337 118.700 0.079 0.000 2.371 142 N HA 0.285 4.987 4.740 -0.064 0.000 0.280 142 N C -1.776 173.804 175.510 0.117 0.000 1.084 142 N CA -0.355 52.756 53.050 0.101 0.000 0.892 142 N CB 1.753 40.312 38.487 0.120 0.000 1.653 142 N HN -0.121 nan 8.380 nan 0.000 0.480 143 I N 2.195 122.828 120.570 0.106 0.000 2.439 143 I HA 0.250 4.381 4.170 -0.064 0.000 0.283 143 I C -0.881 175.309 176.117 0.122 0.000 1.023 143 I CA -0.692 60.659 61.300 0.085 0.000 1.100 143 I CB 1.633 39.642 38.000 0.016 0.000 1.238 143 I HN 0.277 nan 8.210 nan 0.000 0.445 144 D N 6.650 127.150 120.400 0.167 0.000 2.210 144 D HA 0.492 5.094 4.640 -0.064 0.000 0.249 144 D C -0.536 175.788 176.300 0.039 0.000 1.078 144 D CA -0.034 54.106 54.000 0.233 0.000 0.875 144 D CB 2.649 43.668 40.800 0.366 0.000 1.175 144 D HN 0.383 nan 8.370 nan 0.000 0.440 145 I N 1.056 121.670 120.570 0.074 0.000 2.465 145 I HA 0.291 4.423 4.170 -0.064 0.000 0.291 145 I C -1.281 174.793 176.117 -0.072 0.000 1.014 145 I CA -0.698 60.577 61.300 -0.041 0.000 1.093 145 I CB 1.318 39.318 38.000 -0.001 0.000 1.267 145 I HN 0.332 nan 8.210 nan 0.000 0.431 146 C N 7.115 126.254 119.300 -0.269 0.000 2.258 146 C HA 0.616 5.037 4.460 -0.064 0.000 0.321 146 C C -0.407 174.487 174.990 -0.160 0.000 1.168 146 C CA -0.240 58.575 59.018 -0.338 0.000 1.531 146 C CB -0.381 26.880 27.740 -0.799 0.000 2.095 146 C HN 0.823 nan 8.230 nan 0.000 0.449 147 E N 4.127 124.285 120.200 -0.069 0.000 2.199 147 E HA 0.343 4.655 4.350 -0.064 0.000 0.265 147 E C 0.312 176.874 176.600 -0.064 0.000 0.882 147 E CA -0.499 55.870 56.400 -0.052 0.000 0.759 147 E CB 1.071 30.769 29.700 -0.002 0.000 1.148 147 E HN 0.688 nan 8.360 nan 0.000 0.412 148 I N 2.417 122.906 120.570 -0.134 0.000 2.394 148 I HA -0.037 4.095 4.170 -0.064 0.000 0.251 148 I C 0.051 176.044 176.117 -0.207 0.000 1.136 148 I CA 0.954 62.103 61.300 -0.251 0.000 1.425 148 I CB 0.476 38.174 38.000 -0.505 0.000 1.079 148 I HN 0.480 nan 8.210 nan 0.000 0.425 149 D N 0.486 120.830 120.400 -0.094 0.000 2.464 149 D HA 0.042 4.644 4.640 -0.064 0.000 0.243 149 D C 0.905 177.246 176.300 0.068 0.000 1.104 149 D CA -0.278 53.759 54.000 0.062 0.000 0.883 149 D CB 1.005 41.863 40.800 0.097 0.000 1.050 149 D HN 0.414 nan 8.370 nan 0.000 0.524 150 E N 0.972 121.220 120.200 0.080 0.000 2.265 150 E HA -0.155 4.156 4.350 -0.064 0.000 0.196 150 E C 0.911 177.532 176.600 0.034 0.000 0.996 150 E CA 0.975 57.396 56.400 0.035 0.000 0.832 150 E CB -0.061 29.656 29.700 0.028 0.000 0.756 150 E HN 0.235 nan 8.360 nan 0.000 0.491 151 T N 0.914 115.516 114.554 0.080 0.000 2.720 151 T HA -0.142 4.169 4.350 -0.064 0.000 0.268 151 T C 1.990 176.739 174.700 0.082 0.000 1.037 151 T CA 1.410 63.565 62.100 0.092 0.000 1.144 151 T CB -0.293 68.663 68.868 0.147 0.000 0.864 151 T HN 0.068 nan 8.240 nan 0.000 0.444 152 V N 1.577 121.541 119.914 0.082 0.000 2.287 152 V HA -0.174 3.907 4.120 -0.064 0.000 0.248 152 V C 2.416 178.539 176.094 0.049 0.000 1.053 152 V CA 1.572 63.917 62.300 0.075 0.000 1.027 152 V CB -0.655 31.206 31.823 0.062 0.000 0.646 152 V HN 0.508 nan 8.190 nan 0.000 0.447 153 I N -0.155 120.414 120.570 -0.001 0.000 2.179 153 I HA -0.258 3.874 4.170 -0.064 0.000 0.242 153 I C 2.547 178.591 176.117 -0.120 0.000 1.088 153 I CA 1.823 63.063 61.300 -0.099 0.000 1.357 153 I CB -0.556 37.311 38.000 -0.222 0.000 1.051 153 I HN 0.393 nan 8.210 nan 0.000 0.409 154 E N 0.560 120.707 120.200 -0.088 0.000 2.077 154 E HA -0.167 4.145 4.350 -0.064 0.000 0.193 154 E C 2.335 178.903 176.600 -0.054 0.000 0.989 154 E CA 1.248 57.594 56.400 -0.090 0.000 0.800 154 E CB -0.134 29.524 29.700 -0.070 0.000 0.746 154 E HN 0.267 nan 8.360 nan 0.000 0.452 155 V N 0.873 120.794 119.914 0.011 0.000 2.407 155 V HA -0.266 3.816 4.120 -0.064 0.000 0.248 155 V C 2.402 178.663 176.094 0.278 0.000 1.055 155 V CA 1.908 64.281 62.300 0.122 0.000 1.049 155 V CB -0.395 31.525 31.823 0.162 0.000 0.662 155 V HN 0.251 nan 8.190 nan 0.000 0.455 156 S N -0.769 115.072 115.700 0.235 0.000 2.368 156 S HA -0.198 4.234 4.470 -0.064 0.000 0.224 156 S C 2.040 176.770 174.600 0.216 0.000 1.029 156 S CA 1.512 59.907 58.200 0.325 0.000 0.988 156 S CB -0.179 63.138 63.200 0.194 0.000 0.838 156 S HN 0.613 nan 8.310 nan 0.000 0.462 157 K N 0.211 120.648 120.400 0.061 0.000 2.147 157 K HA -0.003 4.279 4.320 -0.064 0.000 0.205 157 K C 1.844 178.405 176.600 -0.064 0.000 1.049 157 K CA 1.361 57.645 56.287 -0.006 0.000 0.936 157 K CB -0.186 32.256 32.500 -0.097 0.000 0.722 157 K HN 0.442 nan 8.250 nan 0.000 0.446 158 I N -0.997 119.488 120.570 -0.141 0.000 2.385 158 I HA -0.188 3.943 4.170 -0.064 0.000 0.244 158 I C 1.550 177.398 176.117 -0.449 0.000 1.089 158 I CA 1.062 62.134 61.300 -0.379 0.000 1.410 158 I CB 0.007 37.624 38.000 -0.638 0.000 1.117 158 I HN 0.041 nan 8.210 nan 0.000 0.429 159 Y N -0.951 119.277 120.300 -0.120 0.000 2.509 159 Y HA 0.169 4.683 4.550 -0.060 0.000 0.270 159 Y C 0.559 176.138 175.900 -0.536 0.000 1.103 159 Y CA 0.170 58.058 58.100 -0.354 0.000 1.278 159 Y CB 0.222 38.397 38.460 -0.474 0.000 1.087 159 Y HN -0.040 nan 8.280 nan 0.000 0.542 160 F N -0.250 119.762 119.950 0.104 0.000 2.597 160 F HA 0.342 4.829 4.527 -0.066 0.000 0.336 160 F C 0.995 176.827 175.800 0.052 0.000 1.432 160 F CA -0.933 57.114 58.000 0.079 0.000 1.120 160 F CB 0.358 39.410 39.000 0.088 0.000 1.253 160 F HN -0.213 nan 8.300 nan 0.000 0.546 161 K N -0.196 120.274 120.400 0.118 0.000 2.283 161 K HA -0.085 4.197 4.320 -0.064 0.000 0.202 161 K C 1.205 177.858 176.600 0.088 0.000 1.048 161 K CA 0.853 57.188 56.287 0.079 0.000 0.948 161 K CB 0.034 32.544 32.500 0.017 0.000 0.742 161 K HN 0.270 nan 8.250 nan 0.000 0.458 162 N N 0.503 119.265 118.700 0.104 0.000 2.467 162 N HA 0.032 4.734 4.740 -0.064 0.000 0.184 162 N C 1.334 176.906 175.510 0.103 0.000 1.106 162 N CA 0.738 53.842 53.050 0.090 0.000 0.892 162 N CB 0.269 38.809 38.487 0.087 0.000 0.969 162 N HN 0.241 nan 8.380 nan 0.000 0.454 163 I N -0.474 120.179 120.570 0.139 0.000 3.172 163 I HA -0.041 4.091 4.170 -0.064 0.000 0.278 163 I C 1.380 177.529 176.117 0.052 0.000 1.174 163 I CA 0.464 61.821 61.300 0.095 0.000 1.445 163 I CB 0.155 38.229 38.000 0.123 0.000 1.175 163 I HN -0.014 nan 8.210 nan 0.000 0.447 164 S N 0.240 116.018 115.700 0.129 0.000 2.597 164 S HA -0.025 4.407 4.470 -0.064 0.000 0.224 164 S C 1.898 176.600 174.600 0.171 0.000 0.955 164 S CA 0.001 58.322 58.200 0.202 0.000 0.933 164 S CB -1.071 62.308 63.200 0.299 0.000 0.788 164 S HN 0.593 nan 8.310 nan 0.000 0.488 165 C N 0.538 119.882 119.300 0.073 0.000 2.422 165 C HA 0.181 4.603 4.460 -0.064 0.000 0.279 165 C C 2.749 177.747 174.990 0.014 0.000 1.305 165 C CA 0.360 59.406 59.018 0.046 0.000 1.757 165 C CB -1.845 25.907 27.740 0.020 0.000 1.962 165 C HN 0.545 nan 8.230 nan 0.000 0.499 166 G N -0.722 108.041 108.800 -0.062 0.000 2.479 166 G HA2 -0.196 3.725 3.960 -0.064 0.000 0.220 166 G HA3 -0.196 3.725 3.960 -0.064 0.000 0.220 166 G C 1.201 176.026 174.900 -0.125 0.000 1.115 166 G CA 0.902 45.924 45.100 -0.130 0.000 0.757 166 G HN 0.643 nan 8.290 nan 0.000 0.560 167 Y N 0.935 121.221 120.300 -0.023 0.000 2.483 167 Y HA -0.012 4.499 4.550 -0.064 0.000 0.291 167 Y C 2.660 178.546 175.900 -0.022 0.000 1.143 167 Y CA 1.003 59.088 58.100 -0.024 0.000 1.289 167 Y CB 0.190 38.635 38.460 -0.026 0.000 0.983 167 Y HN 0.243 nan 8.280 nan 0.000 0.556 168 E N -0.083 120.185 120.200 0.113 0.000 2.418 168 E HA -0.122 4.190 4.350 -0.064 0.000 0.197 168 E C 0.177 176.796 176.600 0.032 0.000 1.026 168 E CA 0.362 56.797 56.400 0.059 0.000 0.862 168 E CB -0.147 29.575 29.700 0.036 0.000 0.799 168 E HN 0.423 nan 8.360 nan 0.000 0.518 169 D N 1.314 121.725 120.400 0.020 0.000 2.312 169 D HA -0.014 4.587 4.640 -0.064 0.000 0.252 169 D C 0.921 177.231 176.300 0.016 0.000 1.150 169 D CA -0.126 53.877 54.000 0.006 0.000 0.870 169 D CB 0.911 41.703 40.800 -0.014 0.000 1.153 169 D HN -0.263 nan 8.370 nan 0.000 0.457 170 K N 3.162 123.572 120.400 0.016 0.000 2.280 170 K HA -0.110 4.172 4.320 -0.064 0.000 0.202 170 K C 1.607 178.222 176.600 0.025 0.000 1.047 170 K CA 0.618 56.916 56.287 0.019 0.000 0.942 170 K CB 0.042 32.551 32.500 0.016 0.000 0.739 170 K HN 0.481 nan 8.250 nan 0.000 0.457 171 R N 0.337 120.853 120.500 0.026 0.000 2.276 171 R HA 0.036 4.337 4.340 -0.064 0.000 0.203 171 R C 0.343 176.670 176.300 0.044 0.000 1.017 171 R CA 0.076 56.198 56.100 0.038 0.000 1.010 171 R CB 0.201 30.525 30.300 0.039 0.000 0.900 171 R HN -0.142 nan 8.270 nan 0.000 0.469 172 V N 1.993 121.926 119.914 0.032 0.000 2.432 172 V HA 0.122 4.204 4.120 -0.064 0.000 0.275 172 V C -0.439 175.681 176.094 0.043 0.000 1.043 172 V CA -0.515 61.804 62.300 0.032 0.000 0.925 172 V CB 1.357 33.178 31.823 -0.003 0.000 0.985 172 V HN 0.227 nan 8.190 nan 0.000 0.466 173 N N 3.012 121.746 118.700 0.056 0.000 2.399 173 N HA 0.580 5.281 4.740 -0.064 0.000 0.280 173 N C -1.060 174.398 175.510 -0.087 0.000 1.008 173 N CA -0.458 52.577 53.050 -0.024 0.000 0.894 173 N CB 2.287 40.797 38.487 0.039 0.000 1.273 173 N HN 0.422 nan 8.380 nan 0.000 0.486 174 V N 2.769 122.547 119.914 -0.226 0.000 2.427 174 V HA 0.491 4.573 4.120 -0.064 0.000 0.286 174 V C -0.804 175.050 176.094 -0.400 0.000 1.034 174 V CA -0.459 61.749 62.300 -0.153 0.000 0.893 174 V CB 0.299 32.099 31.823 -0.038 0.000 0.982 174 V HN 0.527 nan 8.190 nan 0.000 0.452 175 F N 4.646 124.584 119.950 -0.020 0.000 2.477 175 F HA 0.551 5.040 4.527 -0.064 0.000 0.335 175 F C -0.031 175.752 175.800 -0.028 0.000 1.130 175 F CA -0.802 57.200 58.000 0.003 0.000 0.948 175 F CB 1.634 40.637 39.000 0.005 0.000 1.154 175 F HN 0.204 nan 8.300 nan 0.000 0.439 176 I N 3.417 124.074 120.570 0.145 0.000 2.281 176 I HA 0.345 4.477 4.170 -0.064 0.000 0.293 176 I C -0.234 175.957 176.117 0.123 0.000 1.085 176 I CA -0.069 61.287 61.300 0.094 0.000 1.257 176 I CB 0.141 38.182 38.000 0.068 0.000 1.430 176 I HN 0.751 nan 8.210 nan 0.000 0.489 177 E N 3.490 123.741 120.200 0.085 0.000 2.388 177 E HA 0.110 4.422 4.350 -0.064 0.000 0.281 177 E C -1.479 175.138 176.600 0.028 0.000 1.046 177 E CA -0.688 55.775 56.400 0.104 0.000 0.825 177 E CB 1.865 31.692 29.700 0.211 0.000 1.243 177 E HN 0.426 nan 8.360 nan 0.000 0.438 178 D N 2.008 122.426 120.400 0.029 0.000 2.450 178 D HA 0.108 4.709 4.640 -0.064 0.000 0.247 178 D C 0.788 177.128 176.300 0.067 0.000 1.162 178 D CA 0.865 54.863 54.000 -0.002 0.000 0.879 178 D CB 1.484 42.295 40.800 0.018 0.000 1.163 178 D HN 0.574 nan 8.370 nan 0.000 0.472 179 A N 3.573 126.416 122.820 0.038 0.000 1.978 179 A HA -0.203 4.079 4.320 -0.064 0.000 0.220 179 A C 2.275 179.996 177.584 0.228 0.000 1.170 179 A CA 1.884 53.996 52.037 0.125 0.000 0.636 179 A CB -0.481 18.579 19.000 0.101 0.000 0.810 179 A HN 0.603 nan 8.150 nan 0.000 0.448 180 S N -0.746 115.060 115.700 0.176 0.000 2.374 180 S HA -0.238 4.194 4.470 -0.064 0.000 0.227 180 S C 2.098 176.783 174.600 0.141 0.000 1.037 180 S CA 2.133 60.448 58.200 0.192 0.000 1.024 180 S CB -0.258 63.010 63.200 0.114 0.000 0.861 180 S HN 0.676 nan 8.310 nan 0.000 0.456 181 K N -0.799 119.675 120.400 0.123 0.000 2.076 181 K HA 0.002 4.284 4.320 -0.064 0.000 0.204 181 K C 1.916 178.571 176.600 0.093 0.000 1.051 181 K CA 1.088 57.431 56.287 0.094 0.000 0.949 181 K CB -0.397 32.157 32.500 0.092 0.000 0.726 181 K HN 0.411 nan 8.250 nan 0.000 0.443 182 F N 1.692 121.636 119.950 -0.009 0.000 2.091 182 F HA -0.227 4.262 4.527 -0.063 0.000 0.299 182 F C 1.573 177.336 175.800 -0.062 0.000 1.103 182 F CA 1.546 59.511 58.000 -0.058 0.000 1.228 182 F CB -0.059 38.892 39.000 -0.083 0.000 0.984 182 F HN -0.018 nan 8.300 nan 0.000 0.477 183 L N -0.181 121.112 121.223 0.115 0.000 2.217 183 L HA -0.147 4.154 4.340 -0.064 0.000 0.211 183 L C 2.307 179.134 176.870 -0.071 0.000 1.107 183 L CA 1.386 56.231 54.840 0.008 0.000 0.783 183 L CB -0.614 41.452 42.059 0.011 0.000 0.919 183 L HN 0.165 nan 8.230 nan 0.000 0.442 184 E N 0.554 120.726 120.200 -0.046 0.000 2.150 184 E HA -0.177 4.135 4.350 -0.064 0.000 0.193 184 E C 1.655 178.194 176.600 -0.101 0.000 0.985 184 E CA 1.244 57.612 56.400 -0.054 0.000 0.814 184 E CB 0.145 29.835 29.700 -0.018 0.000 0.752 184 E HN 0.337 nan 8.360 nan 0.000 0.466 185 N N -0.457 118.144 118.700 -0.164 0.000 2.325 185 N HA 0.029 4.731 4.740 -0.064 0.000 0.182 185 N C -0.347 174.985 175.510 -0.296 0.000 1.088 185 N CA 0.097 53.028 53.050 -0.198 0.000 0.879 185 N CB 0.490 38.874 38.487 -0.172 0.000 0.983 185 N HN 0.054 nan 8.380 nan 0.000 0.471 186 V N 1.951 121.603 119.914 -0.436 0.000 2.740 186 V HA 0.002 4.084 4.120 -0.064 0.000 0.303 186 V C 1.622 177.555 176.094 -0.268 0.000 1.054 186 V CA 0.800 62.802 62.300 -0.497 0.000 1.106 186 V CB 1.114 32.546 31.823 -0.651 0.000 0.957 186 V HN 0.458 nan 8.190 nan 0.000 0.486 187 T N 2.801 117.217 114.554 -0.230 0.000 3.010 187 T HA 0.123 4.435 4.350 -0.064 0.000 0.252 187 T C 0.802 175.393 174.700 -0.181 0.000 1.047 187 T CA 0.137 62.139 62.100 -0.163 0.000 1.140 187 T CB -0.307 68.489 68.868 -0.120 0.000 0.885 187 T HN 0.619 nan 8.240 nan 0.000 0.464 188 N N 2.491 121.050 118.700 -0.235 0.000 2.415 188 N HA 0.377 5.079 4.740 -0.064 0.000 0.248 188 N C -0.057 175.187 175.510 -0.443 0.000 1.271 188 N CA 0.369 53.214 53.050 -0.342 0.000 0.913 188 N CB 0.779 38.999 38.487 -0.445 0.000 1.129 188 N HN 0.609 nan 8.380 nan 0.000 0.444 189 T N -1.866 112.423 114.554 -0.442 0.000 2.912 189 T HA 0.581 4.893 4.350 -0.064 0.000 0.288 189 T C -1.017 173.391 174.700 -0.487 0.000 1.030 189 T CA -0.667 61.211 62.100 -0.369 0.000 1.020 189 T CB 0.614 69.373 68.868 -0.181 0.000 1.056 189 T HN 0.257 nan 8.240 nan 0.000 0.480 190 Y N 0.188 120.463 120.300 -0.041 0.000 2.468 190 Y HA 0.376 4.889 4.550 -0.063 0.000 0.342 190 Y C 1.167 177.048 175.900 -0.033 0.000 1.021 190 Y CA -1.091 56.995 58.100 -0.022 0.000 1.079 190 Y CB 1.521 39.978 38.460 -0.005 0.000 1.226 190 Y HN 0.638 nan 8.280 nan 0.000 0.460 191 D N 0.784 121.266 120.400 0.137 0.000 2.144 191 D HA -0.014 4.588 4.640 -0.064 0.000 0.200 191 D C -0.259 176.106 176.300 0.109 0.000 0.978 191 D CA 1.448 55.496 54.000 0.081 0.000 0.833 191 D CB 0.414 41.255 40.800 0.069 0.000 0.961 191 D HN 0.134 nan 8.370 nan 0.000 0.470 192 V N 1.150 121.136 119.914 0.121 0.000 2.733 192 V HA 0.347 4.428 4.120 -0.064 0.000 0.306 192 V C -0.446 175.661 176.094 0.021 0.000 1.084 192 V CA -0.707 61.644 62.300 0.086 0.000 0.905 192 V CB 2.855 34.699 31.823 0.036 0.000 1.010 192 V HN -0.114 nan 8.190 nan 0.000 0.424 193 I N 5.237 125.802 120.570 -0.008 0.000 2.406 193 I HA 0.529 4.660 4.170 -0.064 0.000 0.290 193 I C -0.795 175.276 176.117 -0.078 0.000 0.999 193 I CA -0.417 60.827 61.300 -0.093 0.000 1.124 193 I CB 1.872 39.812 38.000 -0.099 0.000 1.289 193 I HN 0.427 nan 8.210 nan 0.000 0.441 194 I N 6.834 127.341 120.570 -0.106 0.000 2.355 194 I HA 0.268 4.400 4.170 -0.064 0.000 0.288 194 I C -0.397 175.675 176.117 -0.074 0.000 0.999 194 I CA -0.760 60.485 61.300 -0.091 0.000 1.163 194 I CB 1.786 39.718 38.000 -0.114 0.000 1.316 194 I HN 0.197 nan 8.210 nan 0.000 0.454 195 V N 5.110 124.999 119.914 -0.042 0.000 2.304 195 V HA 0.130 4.212 4.120 -0.064 0.000 0.262 195 V C -0.047 176.047 176.094 -0.001 0.000 1.061 195 V CA -0.236 62.054 62.300 -0.017 0.000 0.872 195 V CB 0.858 32.691 31.823 0.016 0.000 1.077 195 V HN 0.644 nan 8.190 nan 0.000 0.480 196 D N 3.799 124.208 120.400 0.016 0.000 2.772 196 D HA 0.188 4.790 4.640 -0.064 0.000 0.273 196 D C 0.672 177.017 176.300 0.075 0.000 1.233 196 D CA -0.109 53.955 54.000 0.107 0.000 0.984 196 D CB 0.434 41.315 40.800 0.135 0.000 1.000 196 D HN 0.575 nan 8.370 nan 0.000 0.514 197 S N 0.029 115.747 115.700 0.029 0.000 2.632 197 S HA 0.575 5.006 4.470 -0.064 0.000 0.271 197 S C 0.787 175.412 174.600 0.043 0.000 1.260 197 S CA -0.660 57.538 58.200 -0.002 0.000 1.010 197 S CB 1.241 64.385 63.200 -0.094 0.000 0.965 197 S HN 0.292 nan 8.310 nan 0.000 0.534 198 S N 1.167 116.895 115.700 0.046 0.000 2.596 198 S HA 0.272 4.704 4.470 -0.064 0.000 0.262 198 S C -0.250 174.430 174.600 0.134 0.000 1.218 198 S CA -0.697 57.532 58.200 0.049 0.000 0.998 198 S CB -0.381 62.846 63.200 0.045 0.000 1.060 198 S HN 0.789 nan 8.310 nan 0.000 0.552 199 D N 1.756 122.203 120.400 0.077 0.000 2.358 199 D HA 0.257 4.859 4.640 -0.064 0.000 0.244 199 D C -1.675 174.598 176.300 -0.045 0.000 1.163 199 D CA -1.663 52.339 54.000 0.004 0.000 0.945 199 D CB 0.088 40.890 40.800 0.003 0.000 1.152 199 D HN 0.235 nan 8.370 nan 0.000 0.451 200 P HA -0.030 nan 4.420 nan 0.000 0.223 200 P C 0.149 177.381 177.300 -0.113 0.000 1.144 200 P CA 0.926 63.806 63.100 -0.367 0.000 0.783 200 P CB 0.220 31.517 31.700 -0.672 0.000 0.771 201 I N -0.543 119.971 120.570 -0.093 0.000 2.304 201 I HA 0.476 4.608 4.170 -0.064 0.000 0.291 201 I C 1.116 177.234 176.117 0.001 0.000 1.018 201 I CA -0.024 61.248 61.300 -0.045 0.000 1.260 201 I CB 0.669 38.626 38.000 -0.070 0.000 1.390 201 I HN 0.088 nan 8.210 nan 0.000 0.475 202 G N 7.518 116.332 108.800 0.025 0.000 2.306 202 G HA2 -0.109 3.812 3.960 -0.064 0.000 0.262 202 G HA3 -0.109 3.812 3.960 -0.064 0.000 0.262 202 G C -2.412 172.526 174.900 0.063 0.000 1.263 202 G CA -0.484 44.648 45.100 0.053 0.000 1.088 202 G HN 0.375 nan 8.290 nan 0.000 0.489 203 P HA 0.079 nan 4.420 nan 0.000 0.222 203 P C 1.507 178.801 177.300 -0.010 0.000 1.147 203 P CA 2.108 65.224 63.100 0.027 0.000 0.790 203 P CB -0.146 31.527 31.700 -0.044 0.000 0.780 204 A N -0.069 122.765 122.820 0.023 0.000 2.259 204 A HA -0.034 4.247 4.320 -0.064 0.000 0.208 204 A C 2.151 179.811 177.584 0.127 0.000 1.201 204 A CA 0.240 52.300 52.037 0.039 0.000 0.824 204 A CB -1.065 18.010 19.000 0.125 0.000 0.838 204 A HN 0.162 nan 8.150 nan 0.000 0.485 205 E N 0.232 120.486 120.200 0.091 0.000 2.153 205 E HA -0.177 4.135 4.350 -0.064 0.000 0.194 205 E C 1.878 178.518 176.600 0.066 0.000 0.988 205 E CA 1.606 58.068 56.400 0.103 0.000 0.811 205 E CB -0.036 29.698 29.700 0.056 0.000 0.746 205 E HN 0.745 nan 8.360 nan 0.000 0.466 206 T N -1.629 112.915 114.554 -0.016 0.000 3.072 206 T HA -0.013 4.299 4.350 -0.064 0.000 0.266 206 T C 1.647 176.193 174.700 -0.256 0.000 1.127 206 T CA 0.400 62.459 62.100 -0.068 0.000 1.107 206 T CB -0.073 68.766 68.868 -0.049 0.000 0.910 206 T HN 0.132 nan 8.240 nan 0.000 0.513 207 L N -1.312 119.645 121.223 -0.443 0.000 2.616 207 L HA 0.437 4.739 4.340 -0.064 0.000 0.229 207 L C -0.094 176.227 176.870 -0.915 0.000 1.110 207 L CA -0.133 53.975 54.840 -1.220 0.000 0.884 207 L CB 0.018 41.329 42.059 -1.246 0.000 1.115 207 L HN 0.161 nan 8.230 nan 0.000 0.481 208 F N 2.197 122.029 119.950 -0.196 0.000 2.300 208 F HA 0.304 4.794 4.527 -0.062 0.000 0.364 208 F C 0.134 176.009 175.800 0.125 0.000 1.090 208 F CA -0.798 57.238 58.000 0.060 0.000 1.200 208 F CB 0.215 39.253 39.000 0.064 0.000 1.493 208 F HN 0.159 nan 8.300 nan 0.000 0.518 209 N N -0.865 118.001 118.700 0.276 0.000 3.355 209 N HA 0.133 4.834 4.740 -0.064 0.000 0.238 209 N C 0.040 175.499 175.510 -0.086 0.000 1.466 209 N CA -0.868 52.190 53.050 0.012 0.000 0.882 209 N CB 0.746 39.235 38.487 0.003 0.000 1.406 209 N HN 0.009 nan 8.380 nan 0.000 0.500 210 Q N 0.103 119.591 119.800 -0.519 0.000 2.123 210 Q HA 0.046 4.347 4.340 -0.064 0.000 0.199 210 Q C 1.115 177.118 176.000 0.006 0.000 0.966 210 Q CA 1.789 57.397 55.803 -0.324 0.000 0.845 210 Q CB -0.348 28.140 28.738 -0.417 0.000 0.907 210 Q HN 0.683 nan 8.270 nan 0.000 0.439 211 N N -0.823 117.880 118.700 0.004 0.000 2.188 211 N HA -0.165 4.537 4.740 -0.064 0.000 0.184 211 N C 1.614 177.181 175.510 0.094 0.000 1.018 211 N CA 1.058 54.136 53.050 0.046 0.000 0.858 211 N CB -0.202 38.306 38.487 0.036 0.000 0.989 211 N HN 0.325 nan 8.380 nan 0.000 0.426 212 F N 1.268 121.205 119.950 -0.023 0.000 2.095 212 F HA -0.188 4.302 4.527 -0.062 0.000 0.298 212 F C 1.716 177.451 175.800 -0.108 0.000 1.104 212 F CA 1.472 59.418 58.000 -0.090 0.000 1.232 212 F CB -0.689 38.209 39.000 -0.170 0.000 0.987 212 F HN 0.053 nan 8.300 nan 0.000 0.475 213 Y N 0.590 120.929 120.300 0.066 0.000 2.352 213 Y HA -0.152 4.360 4.550 -0.064 0.000 0.292 213 Y C 2.372 178.326 175.900 0.090 0.000 1.136 213 Y CA 1.619 59.777 58.100 0.097 0.000 1.227 213 Y CB -0.571 38.056 38.460 0.279 0.000 0.991 213 Y HN 0.181 nan 8.280 nan 0.000 0.545 214 E N 0.215 120.492 120.200 0.128 0.000 2.051 214 E HA -0.214 4.098 4.350 -0.064 0.000 0.192 214 E C 1.998 178.610 176.600 0.020 0.000 0.991 214 E CA 1.293 57.717 56.400 0.040 0.000 0.799 214 E CB -0.109 29.590 29.700 -0.001 0.000 0.748 214 E HN 0.446 nan 8.360 nan 0.000 0.449 215 K N 0.412 120.770 120.400 -0.071 0.000 2.097 215 K HA -0.097 4.185 4.320 -0.064 0.000 0.205 215 K C 2.173 178.687 176.600 -0.142 0.000 1.050 215 K CA 0.871 57.089 56.287 -0.115 0.000 0.938 215 K CB -0.073 32.331 32.500 -0.161 0.000 0.718 215 K HN 0.161 nan 8.250 nan 0.000 0.442 216 I N 0.097 120.522 120.570 -0.241 0.000 2.202 216 I HA -0.300 3.832 4.170 -0.064 0.000 0.242 216 I C 2.374 178.546 176.117 0.092 0.000 1.091 216 I CA 1.205 62.417 61.300 -0.147 0.000 1.368 216 I CB -0.284 37.576 38.000 -0.233 0.000 1.058 216 I HN 0.132 nan 8.210 nan 0.000 0.410 217 Y N 2.105 122.428 120.300 0.039 0.000 2.128 217 Y HA -0.334 4.178 4.550 -0.064 0.000 0.284 217 Y C 2.200 178.046 175.900 -0.090 0.000 1.154 217 Y CA 2.272 60.307 58.100 -0.109 0.000 1.149 217 Y CB -0.480 37.759 38.460 -0.367 0.000 0.976 217 Y HN 0.207 nan 8.280 nan 0.000 0.505 218 N N -0.346 118.424 118.700 0.118 0.000 2.309 218 N HA -0.100 4.602 4.740 -0.064 0.000 0.182 218 N C 1.575 177.061 175.510 -0.039 0.000 1.018 218 N CA 0.590 53.664 53.050 0.039 0.000 0.876 218 N CB -0.210 38.306 38.487 0.049 0.000 0.972 218 N HN 0.422 nan 8.380 nan 0.000 0.434 219 A N 0.400 123.209 122.820 -0.018 0.000 2.251 219 A HA 0.173 4.455 4.320 -0.064 0.000 0.209 219 A C 0.628 178.250 177.584 0.064 0.000 1.187 219 A CA 0.123 52.183 52.037 0.037 0.000 0.823 219 A CB 0.051 19.117 19.000 0.110 0.000 0.846 219 A HN 0.115 nan 8.150 nan 0.000 0.486 220 L N 0.745 121.948 121.223 -0.034 0.000 2.343 220 L HA 0.267 4.569 4.340 -0.064 0.000 0.275 220 L C 0.205 176.994 176.870 -0.136 0.000 1.056 220 L CA -0.985 53.825 54.840 -0.050 0.000 0.804 220 L CB 1.107 43.120 42.059 -0.077 0.000 1.203 220 L HN 0.097 nan 8.230 nan 0.000 0.440 221 K N 2.498 122.834 120.400 -0.107 0.000 2.344 221 K HA 0.006 4.287 4.320 -0.064 0.000 0.260 221 K C -1.590 174.902 176.600 -0.181 0.000 0.988 221 K CA -1.096 55.113 56.287 -0.129 0.000 0.909 221 K CB 0.247 32.690 32.500 -0.096 0.000 0.968 221 K HN 0.277 nan 8.250 nan 0.000 0.505 222 P HA -0.174 nan 4.420 nan 0.000 0.217 222 P C 0.406 177.601 177.300 -0.176 0.000 1.151 222 P CA 1.536 64.540 63.100 -0.161 0.000 0.849 222 P CB 0.097 31.736 31.700 -0.102 0.000 0.787 223 N N -1.317 117.277 118.700 -0.176 0.000 2.321 223 N HA 0.138 4.840 4.740 -0.064 0.000 0.242 223 N C 0.523 175.772 175.510 -0.434 0.000 1.141 223 N CA -0.158 52.750 53.050 -0.236 0.000 0.864 223 N CB -0.418 37.982 38.487 -0.145 0.000 1.100 223 N HN -0.069 nan 8.380 nan 0.000 0.510 224 G N -0.252 108.326 108.800 -0.370 0.000 2.504 224 G HA2 0.468 4.390 3.960 -0.064 0.000 0.288 224 G HA3 0.468 4.390 3.960 -0.064 0.000 0.288 224 G C -1.353 173.260 174.900 -0.478 0.000 1.182 224 G CA -0.349 44.541 45.100 -0.349 0.000 0.894 224 G HN 0.194 nan 8.290 nan 0.000 0.521 225 Y N -1.214 119.109 120.300 0.038 0.000 2.446 225 Y HA 0.518 5.030 4.550 -0.064 0.000 0.345 225 Y C 0.146 176.040 175.900 -0.011 0.000 0.984 225 Y CA -1.019 57.093 58.100 0.019 0.000 1.058 225 Y CB 2.138 40.599 38.460 0.002 0.000 1.220 225 Y HN 0.601 nan 8.280 nan 0.000 0.455 226 C N 4.604 123.953 119.300 0.082 0.000 2.379 226 C HA 0.900 5.322 4.460 -0.064 0.000 0.323 226 C C -0.624 174.356 174.990 -0.016 0.000 1.262 226 C CA -0.572 58.446 59.018 -0.000 0.000 1.581 226 C CB -0.511 27.194 27.740 -0.058 0.000 2.221 226 C HN 0.738 nan 8.230 nan 0.000 0.497 227 V N 3.732 123.637 119.914 -0.016 0.000 2.628 227 V HA 1.002 5.084 4.120 -0.064 0.000 0.306 227 V C -0.102 175.981 176.094 -0.018 0.000 1.045 227 V CA -0.275 62.009 62.300 -0.028 0.000 0.905 227 V CB 1.243 33.028 31.823 -0.063 0.000 0.997 227 V HN 1.406 nan 8.190 nan 0.000 0.436 228 A N 3.119 125.946 122.820 0.010 0.000 2.455 228 A HA 0.626 4.908 4.320 -0.064 0.000 0.300 228 A C -0.450 177.161 177.584 0.046 0.000 1.040 228 A CA -0.734 51.331 52.037 0.046 0.000 0.697 228 A CB 1.867 20.957 19.000 0.149 0.000 1.265 228 A HN 0.974 nan 8.150 nan 0.000 0.407 229 Q N 0.865 120.704 119.800 0.066 0.000 2.274 229 Q HA 0.232 4.534 4.340 -0.064 0.000 0.280 229 Q C -0.891 175.205 176.000 0.161 0.000 1.047 229 Q CA 0.615 56.492 55.803 0.124 0.000 0.907 229 Q CB 0.586 29.432 28.738 0.180 0.000 1.171 229 Q HN 0.801 nan 8.270 nan 0.000 0.381 230 C N 4.643 124.030 119.300 0.145 0.000 2.802 230 C HA 0.444 4.866 4.460 -0.064 0.000 0.307 230 C C -0.105 175.018 174.990 0.221 0.000 1.222 230 C CA -0.738 58.424 59.018 0.241 0.000 1.580 230 C CB 1.720 29.631 27.740 0.285 0.000 2.119 230 C HN 0.908 nan 8.230 nan 0.000 0.479 231 E N 0.978 121.311 120.200 0.222 0.000 2.816 231 E HA 0.138 4.449 4.350 -0.064 0.000 0.260 231 E C 0.135 176.951 176.600 0.359 0.000 1.414 231 E CA 0.136 56.635 56.400 0.164 0.000 1.074 231 E CB 0.319 29.896 29.700 -0.205 0.000 1.123 231 E HN 0.670 nan 8.360 nan 0.000 0.664 232 S N -0.001 116.019 115.700 0.533 0.000 2.523 232 S HA 0.083 4.515 4.470 -0.064 0.000 0.275 232 S C 1.391 176.133 174.600 0.237 0.000 1.281 232 S CA -0.601 57.796 58.200 0.329 0.000 1.050 232 S CB 0.010 63.350 63.200 0.233 0.000 0.937 232 S HN 0.423 nan 8.310 nan 0.000 0.492 233 L N 3.675 124.984 121.223 0.143 0.000 2.187 233 L HA 0.118 4.420 4.340 -0.064 0.000 0.213 233 L C 1.704 178.562 176.870 -0.021 0.000 1.100 233 L CA 1.300 56.110 54.840 -0.050 0.000 0.765 233 L CB -0.924 40.987 42.059 -0.247 0.000 0.904 233 L HN 0.712 nan 8.230 nan 0.000 0.437 234 W N 0.552 121.935 121.300 0.138 0.000 2.595 234 W HA 0.148 4.772 4.660 -0.060 0.000 0.257 234 W C 1.970 178.464 176.519 -0.043 0.000 1.267 234 W CA 0.893 58.284 57.345 0.078 0.000 1.300 234 W CB 0.091 29.566 29.460 0.025 0.000 1.120 234 W HN 0.347 nan 8.180 nan 0.000 0.618 235 I N -5.245 115.342 120.570 0.028 0.000 4.922 235 I HA 0.152 4.283 4.170 -0.064 0.000 0.331 235 I C 0.658 176.644 176.117 -0.218 0.000 1.260 235 I CA -0.049 61.145 61.300 -0.178 0.000 1.366 235 I CB -0.077 37.711 38.000 -0.353 0.000 1.386 235 I HN -0.134 nan 8.210 nan 0.000 0.483 236 H N 2.058 121.195 119.070 0.112 0.000 2.507 236 H HA 0.439 4.956 4.556 -0.065 0.000 0.281 236 H C 1.483 176.827 175.328 0.027 0.000 1.160 236 H CA -0.059 56.033 56.048 0.073 0.000 0.981 236 H CB 1.042 30.853 29.762 0.081 0.000 1.665 236 H HN 0.119 nan 8.280 nan 0.000 0.554 237 V N 0.192 120.157 119.914 0.086 0.000 2.427 237 V HA -0.141 3.940 4.120 -0.064 0.000 0.248 237 V C 2.627 178.718 176.094 -0.005 0.000 1.051 237 V CA 2.013 64.323 62.300 0.016 0.000 1.048 237 V CB -0.557 31.285 31.823 0.033 0.000 0.666 237 V HN 0.613 nan 8.190 nan 0.000 0.456 238 G N -0.080 108.733 108.800 0.021 0.000 2.440 238 G HA2 -0.260 3.662 3.960 -0.064 0.000 0.218 238 G HA3 -0.260 3.662 3.960 -0.064 0.000 0.218 238 G C 1.682 176.578 174.900 -0.005 0.000 1.154 238 G CA 1.676 46.779 45.100 0.004 0.000 0.767 238 G HN 0.481 nan 8.290 nan 0.000 0.552 239 T N 1.310 115.883 114.554 0.032 0.000 2.777 239 T HA -0.030 4.282 4.350 -0.064 0.000 0.266 239 T C 2.397 177.104 174.700 0.013 0.000 1.040 239 T CA 0.968 63.087 62.100 0.030 0.000 1.141 239 T CB -0.155 68.742 68.868 0.048 0.000 0.868 239 T HN 0.264 nan 8.240 nan 0.000 0.444 240 I N 0.803 121.376 120.570 0.004 0.000 2.264 240 I HA -0.211 3.921 4.170 -0.064 0.000 0.248 240 I C 2.518 178.569 176.117 -0.110 0.000 1.111 240 I CA 1.398 62.663 61.300 -0.058 0.000 1.382 240 I CB -0.293 37.570 38.000 -0.229 0.000 1.060 240 I HN 0.202 nan 8.210 nan 0.000 0.418 241 K N 0.479 120.810 120.400 -0.116 0.000 2.057 241 K HA -0.139 4.142 4.320 -0.064 0.000 0.206 241 K C 1.943 178.434 176.600 -0.181 0.000 1.050 241 K CA 1.371 57.581 56.287 -0.129 0.000 0.935 241 K CB -0.194 32.247 32.500 -0.099 0.000 0.715 241 K HN 0.259 nan 8.250 nan 0.000 0.439 242 N N 0.596 119.169 118.700 -0.211 0.000 2.058 242 N HA -0.132 4.570 4.740 -0.064 0.000 0.191 242 N C 1.704 176.805 175.510 -0.682 0.000 1.037 242 N CA 1.319 54.105 53.050 -0.440 0.000 0.848 242 N CB -0.155 38.145 38.487 -0.312 0.000 1.021 242 N HN 0.091 nan 8.380 nan 0.000 0.422 243 M N 0.593 120.012 119.600 -0.302 0.000 2.117 243 M HA -0.033 4.408 4.480 -0.064 0.000 0.262 243 M C 2.218 178.398 176.300 -0.200 0.000 1.065 243 M CA 0.981 56.191 55.300 -0.150 0.000 1.114 243 M CB -1.015 31.628 32.600 0.072 0.000 1.361 243 M HN 0.107 nan 8.290 nan 0.000 0.408 244 I N -0.241 120.244 120.570 -0.141 0.000 2.226 244 I HA -0.214 3.918 4.170 -0.064 0.000 0.245 244 I C 2.586 178.644 176.117 -0.099 0.000 1.100 244 I CA 1.393 62.638 61.300 -0.092 0.000 1.374 244 I CB -1.007 36.956 38.000 -0.061 0.000 1.057 244 I HN 0.338 nan 8.210 nan 0.000 0.413 245 G N 0.341 109.040 108.800 -0.167 0.000 2.476 245 G HA2 -0.281 3.640 3.960 -0.064 0.000 0.218 245 G HA3 -0.281 3.640 3.960 -0.064 0.000 0.218 245 G C 1.435 176.320 174.900 -0.024 0.000 1.164 245 G CA 0.872 45.894 45.100 -0.131 0.000 0.768 245 G HN 0.248 nan 8.290 nan 0.000 0.560 246 Y N 1.231 121.515 120.300 -0.027 0.000 2.145 246 Y HA 0.083 4.595 4.550 -0.064 0.000 0.286 246 Y C 3.138 179.022 175.900 -0.027 0.000 1.145 246 Y CA 0.184 58.272 58.100 -0.019 0.000 1.148 246 Y CB -1.158 37.290 38.460 -0.020 0.000 0.981 246 Y HN 0.271 nan 8.280 nan 0.000 0.507 247 A N 0.241 123.075 122.820 0.023 0.000 1.902 247 A HA -0.192 4.090 4.320 -0.064 0.000 0.217 247 A C 2.189 179.928 177.584 0.258 0.000 1.181 247 A CA 1.703 53.801 52.037 0.101 0.000 0.623 247 A CB -0.577 18.354 19.000 -0.115 0.000 0.818 247 A HN 0.408 nan 8.150 nan 0.000 0.443 248 K N -0.686 119.795 120.400 0.135 0.000 2.362 248 K HA -0.082 4.199 4.320 -0.064 0.000 0.200 248 K C 1.867 178.524 176.600 0.095 0.000 1.046 248 K CA 1.144 57.504 56.287 0.122 0.000 0.952 248 K CB -0.037 32.502 32.500 0.065 0.000 0.753 248 K HN 0.262 nan 8.250 nan 0.000 0.466 249 K N 0.609 121.063 120.400 0.089 0.000 2.147 249 K HA -0.068 4.213 4.320 -0.064 0.000 0.205 249 K C 1.404 177.980 176.600 -0.040 0.000 1.049 249 K CA 1.166 57.475 56.287 0.037 0.000 0.936 249 K CB 0.219 32.757 32.500 0.063 0.000 0.722 249 K HN 0.070 nan 8.250 nan 0.000 0.446 250 L N -2.468 118.732 121.223 -0.038 0.000 2.663 250 L HA 0.277 4.578 4.340 -0.064 0.000 0.218 250 L C -0.086 176.619 176.870 -0.274 0.000 1.043 250 L CA -0.373 54.279 54.840 -0.313 0.000 0.876 250 L CB 0.191 41.983 42.059 -0.445 0.000 1.263 250 L HN -0.130 nan 8.230 nan 0.000 0.486 251 F N 1.356 121.378 119.950 0.120 0.000 2.385 251 F HA 0.183 4.673 4.527 -0.063 0.000 0.336 251 F C 1.450 177.313 175.800 0.105 0.000 1.100 251 F CA -0.619 57.484 58.000 0.172 0.000 1.116 251 F CB 0.967 40.069 39.000 0.169 0.000 1.166 251 F HN -0.051 nan 8.300 nan 0.000 0.511 252 K N 0.499 121.056 120.400 0.261 0.000 2.459 252 K HA 0.079 4.361 4.320 -0.064 0.000 0.193 252 K C -0.002 176.691 176.600 0.154 0.000 1.030 252 K CA 0.619 57.002 56.287 0.159 0.000 1.026 252 K CB 0.261 32.828 32.500 0.111 0.000 0.809 252 K HN 0.275 nan 8.250 nan 0.000 0.504 253 K N 1.204 121.725 120.400 0.202 0.000 2.652 253 K HA 0.246 4.528 4.320 -0.064 0.000 0.249 253 K C -2.036 174.651 176.600 0.144 0.000 0.986 253 K CA -0.647 55.728 56.287 0.147 0.000 0.867 253 K CB 1.951 34.526 32.500 0.125 0.000 1.201 253 K HN -0.022 nan 8.250 nan 0.000 0.450 254 V N 4.098 124.080 119.914 0.114 0.000 2.409 254 V HA 0.556 4.638 4.120 -0.064 0.000 0.291 254 V C -0.378 175.780 176.094 0.108 0.000 1.020 254 V CA -0.657 61.697 62.300 0.089 0.000 0.848 254 V CB 1.572 33.440 31.823 0.076 0.000 0.990 254 V HN 0.740 nan 8.190 nan 0.000 0.430 255 E N 2.783 123.072 120.200 0.149 0.000 2.392 255 E HA 0.612 4.923 4.350 -0.064 0.000 0.269 255 E C -1.859 174.926 176.600 0.309 0.000 0.924 255 E CA -0.854 55.693 56.400 0.245 0.000 0.784 255 E CB 3.096 32.962 29.700 0.278 0.000 1.292 255 E HN 0.640 nan 8.360 nan 0.000 0.447 256 Y N 0.467 120.868 120.300 0.169 0.000 2.373 256 Y HA 0.641 5.152 4.550 -0.065 0.000 0.336 256 Y C -1.393 174.406 175.900 -0.169 0.000 0.979 256 Y CA -0.612 57.491 58.100 0.004 0.000 1.080 256 Y CB 1.405 39.848 38.460 -0.029 0.000 1.190 256 Y HN 0.633 nan 8.280 nan 0.000 0.446 257 A N 4.598 126.968 122.820 -0.750 0.000 2.354 257 A HA 0.668 4.950 4.320 -0.064 0.000 0.321 257 A C -1.525 175.663 177.584 -0.659 0.000 1.125 257 A CA -0.869 50.623 52.037 -0.909 0.000 0.799 257 A CB 1.428 19.538 19.000 -1.484 0.000 1.293 257 A HN 0.765 nan 8.150 nan 0.000 0.452 258 N N -0.197 118.287 118.700 -0.360 0.000 2.269 258 N HA 0.697 5.399 4.740 -0.064 0.000 0.304 258 N C -1.368 174.086 175.510 -0.094 0.000 1.072 258 N CA -0.362 52.588 53.050 -0.167 0.000 0.802 258 N CB 1.077 39.557 38.487 -0.012 0.000 1.348 258 N HN 0.528 nan 8.380 nan 0.000 0.484 259 I N 0.662 121.205 120.570 -0.044 0.000 2.509 259 I HA 0.321 4.453 4.170 -0.064 0.000 0.293 259 I C -0.140 175.998 176.117 0.035 0.000 1.020 259 I CA -0.996 60.293 61.300 -0.018 0.000 1.088 259 I CB 2.021 39.955 38.000 -0.110 0.000 1.267 259 I HN 0.399 nan 8.210 nan 0.000 0.430 260 S N 7.072 122.838 115.700 0.110 0.000 2.452 260 S HA 0.644 5.076 4.470 -0.064 0.000 0.284 260 S C -0.675 173.910 174.600 -0.025 0.000 1.171 260 S CA -0.364 57.896 58.200 0.100 0.000 1.064 260 S CB 0.205 63.522 63.200 0.195 0.000 0.967 260 S HN 0.534 nan 8.310 nan 0.000 0.484 261 I N 7.135 127.648 120.570 -0.095 0.000 2.599 261 I HA 0.416 4.547 4.170 -0.064 0.000 0.285 261 I C -2.213 173.750 176.117 -0.257 0.000 1.168 261 I CA -2.048 59.105 61.300 -0.243 0.000 1.060 261 I CB 2.288 40.038 38.000 -0.417 0.000 1.249 261 I HN 0.440 nan 8.210 nan 0.000 0.442 262 P HA -0.092 nan 4.420 nan 0.000 0.222 262 P C 1.011 177.986 177.300 -0.542 0.000 1.147 262 P CA 1.424 64.369 63.100 -0.257 0.000 0.790 262 P CB -0.137 31.537 31.700 -0.044 0.000 0.780 263 T N -5.880 108.371 114.554 -0.505 0.000 3.122 263 T HA 0.109 4.420 4.350 -0.064 0.000 0.250 263 T C 0.328 174.819 174.700 -0.348 0.000 1.067 263 T CA -0.298 61.471 62.100 -0.552 0.000 0.966 263 T CB -0.587 68.097 68.868 -0.306 0.000 1.002 263 T HN -0.167 nan 8.240 nan 0.000 0.542 264 Y N 1.783 121.849 120.300 -0.390 0.000 2.376 264 Y HA 0.522 5.032 4.550 -0.067 0.000 0.325 264 Y C -2.445 173.184 175.900 -0.451 0.000 1.199 264 Y CA -3.902 53.974 58.100 -0.373 0.000 1.206 264 Y CB 0.533 38.813 38.460 -0.299 0.000 1.229 264 Y HN -0.039 nan 8.280 nan 0.000 0.480 265 P HA -0.016 nan 4.420 nan 0.000 0.261 265 P C 0.023 177.146 177.300 -0.295 0.000 1.173 265 P CA 0.713 63.458 63.100 -0.592 0.000 0.760 265 P CB 0.219 31.222 31.700 -1.161 0.000 0.783 266 C N 2.023 121.173 119.300 -0.250 0.000 4.663 266 C HA -0.128 4.294 4.460 -0.064 0.000 0.272 266 C C 1.608 176.531 174.990 -0.112 0.000 1.566 266 C CA 1.062 59.991 59.018 -0.148 0.000 1.735 266 C CB -2.590 25.149 27.740 -0.002 0.000 1.857 266 C HN 1.021 nan 8.230 nan 0.000 0.674 267 G N -0.948 107.756 108.800 -0.161 0.000 2.148 267 G HA2 -0.132 3.790 3.960 -0.064 0.000 0.254 267 G HA3 -0.132 3.790 3.960 -0.064 0.000 0.254 267 G C 0.191 175.076 174.900 -0.025 0.000 0.981 267 G CA 0.773 45.789 45.100 -0.139 0.000 0.670 267 G HN 2.417 nan 8.290 nan 0.000 0.528 268 C N -1.792 117.536 119.300 0.047 0.000 3.311 268 C HA 0.898 5.320 4.460 -0.064 0.000 0.325 268 C C -0.640 174.431 174.990 0.135 0.000 1.352 268 C CA -1.294 57.787 59.018 0.104 0.000 1.308 268 C CB 1.803 29.646 27.740 0.172 0.000 1.619 268 C HN 1.135 nan 8.230 nan 0.000 0.469 269 I N 0.673 121.321 120.570 0.129 0.000 2.827 269 I HA 0.701 4.833 4.170 -0.064 0.000 0.298 269 I C 0.263 176.405 176.117 0.041 0.000 1.235 269 I CA 0.063 61.434 61.300 0.120 0.000 1.021 269 I CB 2.252 40.334 38.000 0.136 0.000 1.259 269 I HN 1.246 nan 8.210 nan 0.000 0.427 270 G N 6.135 114.942 108.800 0.012 0.000 2.437 270 G HA2 0.661 4.583 3.960 -0.064 0.000 0.319 270 G HA3 0.661 4.583 3.960 -0.064 0.000 0.319 270 G C -0.943 173.722 174.900 -0.392 0.000 1.158 270 G CA -0.575 44.305 45.100 -0.366 0.000 0.899 270 G HN 0.529 nan 8.290 nan 0.000 0.502 271 I N 0.788 120.976 120.570 -0.637 0.000 2.362 271 I HA 0.211 4.343 4.170 -0.064 0.000 0.289 271 I C -0.637 175.239 176.117 -0.402 0.000 0.994 271 I CA -0.756 60.311 61.300 -0.390 0.000 1.158 271 I CB 1.910 39.708 38.000 -0.337 0.000 1.315 271 I HN 0.183 nan 8.210 nan 0.000 0.451 272 L N 7.557 128.699 121.223 -0.136 0.000 2.325 272 L HA 0.315 4.617 4.340 -0.064 0.000 0.284 272 L C -0.588 176.285 176.870 0.005 0.000 1.089 272 L CA 0.316 55.163 54.840 0.012 0.000 0.836 272 L CB 0.227 42.355 42.059 0.115 0.000 1.184 272 L HN 0.671 nan 8.230 nan 0.000 0.444 273 C N 4.743 124.067 119.300 0.040 0.000 2.264 273 C HA 0.529 4.951 4.460 -0.064 0.000 0.324 273 C C -0.083 174.914 174.990 0.010 0.000 1.267 273 C CA -0.988 58.067 59.018 0.063 0.000 1.618 273 C CB -0.527 27.343 27.740 0.217 0.000 2.278 273 C HN 0.861 nan 8.230 nan 0.000 0.499 274 C N 3.063 122.294 119.300 -0.115 0.000 2.379 274 C HA 0.790 5.211 4.460 -0.064 0.000 0.323 274 C C 0.336 175.263 174.990 -0.104 0.000 1.262 274 C CA -0.316 58.495 59.018 -0.344 0.000 1.581 274 C CB 0.535 27.560 27.740 -1.192 0.000 2.221 274 C HN 0.938 nan 8.230 nan 0.000 0.497 275 S N 1.150 116.934 115.700 0.140 0.000 2.542 275 S HA 0.398 4.830 4.470 -0.064 0.000 0.293 275 S C 0.460 175.273 174.600 0.355 0.000 1.089 275 S CA -0.744 57.624 58.200 0.280 0.000 0.961 275 S CB 1.785 65.179 63.200 0.322 0.000 1.062 275 S HN 0.720 nan 8.310 nan 0.000 0.483 276 K N 0.771 121.267 120.400 0.161 0.000 2.323 276 K HA 0.062 4.344 4.320 -0.064 0.000 0.197 276 K C 0.945 177.576 176.600 0.050 0.000 1.043 276 K CA 0.640 56.988 56.287 0.101 0.000 0.997 276 K CB 0.113 32.563 32.500 -0.083 0.000 0.807 276 K HN 0.806 nan 8.250 nan 0.000 0.497 277 T N -0.789 113.777 114.554 0.021 0.000 2.897 277 T HA 0.119 4.431 4.350 -0.064 0.000 0.278 277 T C 0.740 175.489 174.700 0.081 0.000 0.981 277 T CA -0.827 61.297 62.100 0.039 0.000 0.973 277 T CB 1.151 70.034 68.868 0.025 0.000 1.092 277 T HN -0.047 nan 8.240 nan 0.000 0.543 278 D N 0.446 120.884 120.400 0.063 0.000 2.312 278 D HA -0.074 4.528 4.640 -0.064 0.000 0.211 278 D C 1.953 178.288 176.300 0.059 0.000 0.964 278 D CA 1.334 55.369 54.000 0.059 0.000 0.877 278 D CB -0.475 40.348 40.800 0.039 0.000 0.924 278 D HN 0.789 nan 8.370 nan 0.000 0.515 279 T N -1.960 112.638 114.554 0.072 0.000 3.043 279 T HA 0.321 4.633 4.350 -0.064 0.000 0.263 279 T C 1.396 176.118 174.700 0.036 0.000 1.094 279 T CA 0.395 62.526 62.100 0.051 0.000 1.127 279 T CB 0.095 68.996 68.868 0.056 0.000 0.905 279 T HN 0.362 nan 8.240 nan 0.000 0.490 280 G N 1.354 110.212 108.800 0.096 0.000 2.698 280 G HA2 -0.169 3.753 3.960 -0.064 0.000 0.233 280 G HA3 -0.169 3.753 3.960 -0.064 0.000 0.233 280 G C 0.032 174.902 174.900 -0.050 0.000 1.352 280 G CA -0.121 45.010 45.100 0.051 0.000 0.879 280 G HN 0.489 nan 8.290 nan 0.000 0.567 281 L N 1.058 122.184 121.223 -0.162 0.000 2.906 281 L HA 0.227 4.528 4.340 -0.064 0.000 0.255 281 L C 2.759 179.432 176.870 -0.329 0.000 1.166 281 L CA 0.969 55.685 54.840 -0.206 0.000 0.977 281 L CB 0.430 42.447 42.059 -0.070 0.000 1.313 281 L HN 0.913 nan 8.230 nan 0.000 0.549 282 T N -3.250 110.919 114.554 -0.642 0.000 3.035 282 T HA -0.018 4.294 4.350 -0.064 0.000 0.268 282 T C 0.802 175.220 174.700 -0.470 0.000 1.109 282 T CA 0.559 62.147 62.100 -0.854 0.000 1.119 282 T CB -0.071 68.358 68.868 -0.731 0.000 0.900 282 T HN 0.098 nan 8.240 nan 0.000 0.503 283 K N 2.683 122.819 120.400 -0.441 0.000 2.450 283 K HA 0.419 4.700 4.320 -0.064 0.000 0.257 283 K C -2.969 173.320 176.600 -0.517 0.000 0.953 283 K CA -2.431 53.559 56.287 -0.494 0.000 0.844 283 K CB 2.087 34.420 32.500 -0.279 0.000 1.103 283 K HN 0.130 nan 8.250 nan 0.000 0.429 284 P HA 0.045 nan 4.420 nan 0.000 0.269 284 P C -0.508 176.755 177.300 -0.061 0.000 1.215 284 P CA -0.236 62.683 63.100 -0.302 0.000 0.780 284 P CB 0.707 32.322 31.700 -0.142 0.000 0.898 285 N N 0.774 119.481 118.700 0.013 0.000 2.203 285 N HA 0.059 4.761 4.740 -0.064 0.000 0.207 285 N C 0.345 175.897 175.510 0.070 0.000 1.130 285 N CA 0.281 53.355 53.050 0.040 0.000 0.861 285 N CB 0.417 38.919 38.487 0.025 0.000 1.005 285 N HN 0.576 nan 8.380 nan 0.000 0.507 286 K N -0.907 119.557 120.400 0.107 0.000 2.607 286 K HA 0.380 4.662 4.320 -0.064 0.000 0.287 286 K C -1.395 175.270 176.600 0.108 0.000 0.996 286 K CA -0.812 55.521 56.287 0.076 0.000 0.876 286 K CB 1.835 34.365 32.500 0.051 0.000 1.496 286 K HN -0.304 nan 8.250 nan 0.000 0.415 287 K N 1.497 121.902 120.400 0.009 0.000 2.203 287 K HA 0.414 4.696 4.320 -0.064 0.000 0.251 287 K C -0.587 175.937 176.600 -0.126 0.000 0.944 287 K CA -0.859 55.417 56.287 -0.019 0.000 0.829 287 K CB 1.654 34.076 32.500 -0.129 0.000 1.125 287 K HN 0.414 nan 8.250 nan 0.000 0.430 288 L N 3.407 124.513 121.223 -0.194 0.000 2.358 288 L HA 0.180 4.481 4.340 -0.064 0.000 0.274 288 L C 0.734 177.459 176.870 -0.242 0.000 1.136 288 L CA 0.120 54.647 54.840 -0.522 0.000 0.970 288 L CB -0.061 41.432 42.059 -0.944 0.000 1.314 288 L HN 0.703 nan 8.230 nan 0.000 0.427 289 E N 0.188 120.309 120.200 -0.133 0.000 2.431 289 E HA 0.020 4.331 4.350 -0.064 0.000 0.200 289 E C 0.900 177.523 176.600 0.038 0.000 0.995 289 E CA -0.047 56.334 56.400 -0.031 0.000 0.915 289 E CB 0.680 30.353 29.700 -0.044 0.000 0.930 289 E HN 0.666 nan 8.360 nan 0.000 0.496 290 S N 1.341 117.102 115.700 0.101 0.000 2.608 290 S HA 0.023 4.454 4.470 -0.064 0.000 0.261 290 S C 1.198 175.867 174.600 0.114 0.000 1.314 290 S CA -0.461 57.808 58.200 0.116 0.000 0.992 290 S CB 1.297 64.578 63.200 0.134 0.000 0.935 290 S HN 0.216 nan 8.310 nan 0.000 0.564 291 K N 0.221 120.644 120.400 0.037 0.000 2.211 291 K HA -0.182 4.100 4.320 -0.064 0.000 0.204 291 K C 1.171 177.734 176.600 -0.062 0.000 1.047 291 K CA 1.840 58.124 56.287 -0.005 0.000 0.935 291 K CB -0.377 32.110 32.500 -0.020 0.000 0.728 291 K HN 0.611 nan 8.250 nan 0.000 0.452 292 E N 0.315 120.427 120.200 -0.146 0.000 2.204 292 E HA -0.080 4.232 4.350 -0.064 0.000 0.194 292 E C 0.823 177.096 176.600 -0.545 0.000 0.989 292 E CA 1.123 57.279 56.400 -0.408 0.000 0.824 292 E CB -0.106 29.188 29.700 -0.678 0.000 0.756 292 E HN 0.484 nan 8.360 nan 0.000 0.477 293 F N -1.012 118.863 119.950 -0.125 0.000 2.678 293 F HA 0.401 4.890 4.527 -0.064 0.000 0.305 293 F C 1.862 177.614 175.800 -0.079 0.000 1.090 293 F CA 0.003 57.921 58.000 -0.137 0.000 1.272 293 F CB 0.043 38.918 39.000 -0.208 0.000 1.060 293 F HN -0.033 nan 8.300 nan 0.000 0.576 294 A N 0.803 123.666 122.820 0.070 0.000 1.986 294 A HA -0.250 4.032 4.320 -0.064 0.000 0.220 294 A C 1.839 179.437 177.584 0.023 0.000 1.171 294 A CA 2.237 54.298 52.037 0.039 0.000 0.640 294 A CB -0.705 18.300 19.000 0.008 0.000 0.811 294 A HN 0.435 nan 8.150 nan 0.000 0.451 295 D N -0.589 119.815 120.400 0.007 0.000 2.339 295 D HA 0.117 4.719 4.640 -0.064 0.000 0.217 295 D C 0.447 176.747 176.300 0.001 0.000 1.050 295 D CA -0.206 53.787 54.000 -0.012 0.000 0.856 295 D CB -0.682 40.100 40.800 -0.030 0.000 0.922 295 D HN 0.418 nan 8.370 nan 0.000 0.518 296 L N 0.356 121.613 121.223 0.058 0.000 2.485 296 L HA 0.077 4.379 4.340 -0.064 0.000 0.275 296 L C 1.439 178.337 176.870 0.047 0.000 1.207 296 L CA 0.279 55.186 54.840 0.112 0.000 0.855 296 L CB 0.662 42.839 42.059 0.197 0.000 1.114 296 L HN -0.129 nan 8.230 nan 0.000 0.485 297 K N 1.743 122.153 120.400 0.017 0.000 2.380 297 K HA 0.056 4.338 4.320 -0.064 0.000 0.198 297 K C 0.377 177.059 176.600 0.136 0.000 1.070 297 K CA 0.205 56.383 56.287 -0.182 0.000 1.040 297 K CB 0.696 32.638 32.500 -0.930 0.000 0.903 297 K HN 0.550 nan 8.250 nan 0.000 0.549 298 Y N -1.033 119.415 120.300 0.247 0.000 3.012 298 Y HA 0.166 4.678 4.550 -0.064 0.000 0.236 298 Y C -0.160 175.879 175.900 0.233 0.000 1.017 298 Y CA -0.742 57.546 58.100 0.313 0.000 1.364 298 Y CB 0.475 39.202 38.460 0.445 0.000 1.491 298 Y HN -0.113 nan 8.280 nan 0.000 0.435 299 Y N 4.257 124.833 120.300 0.459 0.000 2.712 299 Y HA 0.203 4.715 4.550 -0.064 0.000 0.333 299 Y C -0.399 175.601 175.900 0.167 0.000 1.225 299 Y CA 0.606 58.895 58.100 0.316 0.000 1.499 299 Y CB 0.160 38.825 38.460 0.342 0.000 1.288 299 Y HN 0.477 nan 8.280 nan 0.000 0.575 300 N N 2.467 120.872 118.700 -0.492 0.000 2.934 300 N HA 0.057 4.759 4.740 -0.064 0.000 0.253 300 N C -0.246 174.960 175.510 -0.507 0.000 1.466 300 N CA -0.773 52.084 53.050 -0.320 0.000 0.858 300 N CB -0.050 38.394 38.487 -0.072 0.000 1.459 300 N HN 0.546 nan 8.380 nan 0.000 0.532 301 Y N 0.048 120.207 120.300 -0.235 0.000 2.114 301 Y HA -0.160 4.352 4.550 -0.064 0.000 0.282 301 Y C 1.548 177.373 175.900 -0.125 0.000 1.165 301 Y CA 2.288 60.313 58.100 -0.126 0.000 1.148 301 Y CB 0.060 38.488 38.460 -0.053 0.000 0.972 301 Y HN 0.720 nan 8.280 nan 0.000 0.504 302 E N -0.551 119.612 120.200 -0.062 0.000 2.158 302 E HA -0.149 4.162 4.350 -0.064 0.000 0.191 302 E C 1.882 178.413 176.600 -0.115 0.000 0.982 302 E CA 0.871 57.209 56.400 -0.103 0.000 0.823 302 E CB -0.254 29.443 29.700 -0.004 0.000 0.766 302 E HN 0.655 nan 8.360 nan 0.000 0.468 303 N N 0.167 118.775 118.700 -0.155 0.000 2.223 303 N HA -0.199 4.503 4.740 -0.064 0.000 0.185 303 N C 1.837 177.324 175.510 -0.039 0.000 1.016 303 N CA 0.671 53.645 53.050 -0.126 0.000 0.863 303 N CB -0.159 38.210 38.487 -0.197 0.000 0.983 303 N HN 0.256 nan 8.380 nan 0.000 0.429 304 H N 0.872 119.801 119.070 -0.236 0.000 2.251 304 H HA -0.154 4.364 4.556 -0.063 0.000 0.294 304 H C 2.230 177.642 175.328 0.139 0.000 1.078 304 H CA 2.374 58.404 56.048 -0.030 0.000 1.246 304 H CB 0.086 29.803 29.762 -0.074 0.000 1.358 304 H HN 0.206 nan 8.280 nan 0.000 0.488 305 S N 0.187 116.023 115.700 0.227 0.000 2.406 305 S HA -0.009 4.423 4.470 -0.064 0.000 0.228 305 S C 2.352 177.091 174.600 0.232 0.000 1.020 305 S CA 0.494 58.812 58.200 0.198 0.000 0.965 305 S CB -0.326 62.834 63.200 -0.067 0.000 0.798 305 S HN 0.591 nan 8.310 nan 0.000 0.488 306 A N 2.044 124.935 122.820 0.119 0.000 1.978 306 A HA 0.262 4.544 4.320 -0.064 0.000 0.220 306 A C 2.413 180.051 177.584 0.091 0.000 1.170 306 A CA 1.559 53.643 52.037 0.078 0.000 0.636 306 A CB -1.265 17.748 19.000 0.022 0.000 0.810 306 A HN 0.803 nan 8.150 nan 0.000 0.448 307 A N -1.660 121.214 122.820 0.089 0.000 2.121 307 A HA 0.135 4.417 4.320 -0.064 0.000 0.218 307 A C 1.586 179.061 177.584 -0.183 0.000 1.154 307 A CA 0.912 52.913 52.037 -0.061 0.000 0.679 307 A CB -0.644 18.265 19.000 -0.151 0.000 0.795 307 A HN 0.485 nan 8.150 nan 0.000 0.458 308 F N 0.019 119.982 119.950 0.022 0.000 2.797 308 F HA 0.136 4.626 4.527 -0.062 0.000 0.302 308 F C 0.508 176.320 175.800 0.019 0.000 1.130 308 F CA 0.332 58.347 58.000 0.025 0.000 1.387 308 F CB 0.456 39.473 39.000 0.029 0.000 1.107 308 F HN -0.138 nan 8.300 nan 0.000 0.577 309 K N 2.412 122.895 120.400 0.138 0.000 2.219 309 K HA 0.337 4.619 4.320 -0.064 0.000 0.280 309 K C -0.358 176.258 176.600 0.026 0.000 1.104 309 K CA 0.149 56.481 56.287 0.075 0.000 0.925 309 K CB 0.321 32.856 32.500 0.058 0.000 1.261 309 K HN 0.224 nan 8.250 nan 0.000 0.445 310 L N 3.570 124.793 121.223 -0.001 0.000 2.399 310 L HA 0.399 4.700 4.340 -0.064 0.000 0.265 310 L C -1.761 175.034 176.870 -0.125 0.000 1.089 310 L CA -2.235 52.562 54.840 -0.070 0.000 0.802 310 L CB 0.401 42.404 42.059 -0.094 0.000 1.180 310 L HN 0.268 nan 8.230 nan 0.000 0.454 311 P HA 0.033 nan 4.420 nan 0.000 0.267 311 P C 0.179 177.314 177.300 -0.274 0.000 1.200 311 P CA -0.122 62.851 63.100 -0.211 0.000 0.772 311 P CB 0.786 32.309 31.700 -0.295 0.000 0.855 312 A N 3.203 125.963 122.820 -0.100 0.000 1.917 312 A HA -0.239 4.043 4.320 -0.064 0.000 0.219 312 A C 1.841 179.379 177.584 -0.075 0.000 1.182 312 A CA 2.075 54.076 52.037 -0.060 0.000 0.633 312 A CB -1.684 17.328 19.000 0.020 0.000 0.819 312 A HN 0.723 nan 8.150 nan 0.000 0.448 313 F N -0.396 119.499 119.950 -0.091 0.000 2.216 313 F HA -0.091 4.398 4.527 -0.064 0.000 0.300 313 F C 1.650 177.373 175.800 -0.129 0.000 1.085 313 F CA 1.397 59.334 58.000 -0.104 0.000 1.326 313 F CB -0.708 38.221 39.000 -0.120 0.000 1.027 313 F HN 0.168 nan 8.300 nan 0.000 0.497 314 L N 0.930 121.560 121.223 -0.989 0.000 2.044 314 L HA -0.003 4.299 4.340 -0.064 0.000 0.205 314 L C 2.154 178.808 176.870 -0.360 0.000 1.075 314 L CA 1.506 55.903 54.840 -0.740 0.000 0.747 314 L CB -0.889 40.622 42.059 -0.913 0.000 0.903 314 L HN 0.283 nan 8.230 nan 0.000 0.435 315 L N -0.315 120.738 121.223 -0.284 0.000 2.043 315 L HA -0.268 4.034 4.340 -0.064 0.000 0.212 315 L C 2.689 179.496 176.870 -0.105 0.000 1.075 315 L CA 1.592 56.340 54.840 -0.154 0.000 0.752 315 L CB -0.846 41.149 42.059 -0.106 0.000 0.891 315 L HN 0.330 nan 8.230 nan 0.000 0.432 316 K N 0.006 120.353 120.400 -0.089 0.000 2.057 316 K HA -0.191 4.091 4.320 -0.064 0.000 0.207 316 K C 2.017 178.592 176.600 -0.042 0.000 1.049 316 K CA 1.286 57.549 56.287 -0.041 0.000 0.931 316 K CB 0.089 32.587 32.500 -0.002 0.000 0.714 316 K HN 0.268 nan 8.250 nan 0.000 0.440 317 E N 0.538 120.701 120.200 -0.062 0.000 2.152 317 E HA -0.114 4.198 4.350 -0.064 0.000 0.192 317 E C 1.532 178.087 176.600 -0.074 0.000 0.983 317 E CA 0.858 57.226 56.400 -0.054 0.000 0.818 317 E CB 0.073 29.742 29.700 -0.051 0.000 0.758 317 E HN 0.530 nan 8.360 nan 0.000 0.467 318 I N -2.194 118.315 120.570 -0.101 0.000 3.731 318 I HA 0.305 4.436 4.170 -0.064 0.000 0.341 318 I C 1.018 177.098 176.117 -0.062 0.000 1.532 318 I CA -0.057 61.185 61.300 -0.096 0.000 1.163 318 I CB 0.391 38.308 38.000 -0.139 0.000 1.339 318 I HN -0.211 nan 8.210 nan 0.000 0.449 319 E N 1.003 121.175 120.200 -0.047 0.000 2.175 319 E HA 0.122 4.433 4.350 -0.064 0.000 0.195 319 E C 0.905 177.493 176.600 -0.020 0.000 0.934 319 E CA 0.124 56.506 56.400 -0.030 0.000 0.870 319 E CB 0.366 30.051 29.700 -0.025 0.000 0.838 319 E HN 0.513 nan 8.360 nan 0.000 0.474 320 N N 0.892 119.579 118.700 -0.021 0.000 2.322 320 N HA 0.113 4.815 4.740 -0.064 0.000 0.216 320 N C 0.208 175.708 175.510 -0.017 0.000 1.144 320 N CA 0.275 53.316 53.050 -0.015 0.000 0.830 320 N CB 0.627 39.107 38.487 -0.012 0.000 1.034 320 N HN 0.170 nan 8.380 nan 0.000 0.484 321 I N 0.000 120.556 120.570 -0.023 0.000 2.984 321 I HA 0.000 4.132 4.170 -0.064 0.000 0.288 321 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 321 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 321 I HN 0.000 nan 8.210 nan 0.000 0.494