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 2pss_1_C 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 DVIIVDSSXX XXXXXXXXXX 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 0.000 176.608 176.600 0.014 0.000 0.988 41 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 41 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 42 K N 0.148 120.519 120.400 -0.048 0.000 2.087 42 K HA 0.465 4.784 4.320 -0.001 0.000 0.255 42 K C -1.520 175.016 176.600 -0.106 0.000 0.988 42 K CA -0.270 56.019 56.287 0.003 0.000 0.915 42 K CB 0.616 33.100 32.500 -0.026 0.000 1.043 42 K HN 0.314 nan 8.250 nan 0.000 0.457 43 W N 3.143 124.390 121.300 -0.088 0.000 2.529 43 W HA 0.340 5.000 4.660 -0.000 0.000 0.321 43 W C -0.861 175.576 176.519 -0.137 0.000 1.047 43 W CA -0.525 56.752 57.345 -0.114 0.000 1.216 43 W CB 0.833 30.227 29.460 -0.111 0.000 1.357 43 W HN 0.335 nan 8.180 nan 0.000 0.489 44 F N 3.652 123.491 119.950 -0.186 0.000 2.404 44 F HA 0.626 5.153 4.527 -0.001 0.000 0.345 44 F C 0.040 175.788 175.800 -0.088 0.000 1.110 44 F CA -0.076 57.793 58.000 -0.218 0.000 1.130 44 F CB 0.703 39.389 39.000 -0.523 0.000 1.129 44 F HN 0.090 nan 8.300 nan 0.000 0.500 45 S N 4.917 120.002 115.700 -1.024 0.000 2.500 45 S HA 0.265 4.734 4.470 -0.001 0.000 0.301 45 S C -0.967 172.925 174.600 -1.179 0.000 1.092 45 S CA -0.837 56.818 58.200 -0.910 0.000 1.030 45 S CB 1.572 64.401 63.200 -0.618 0.000 1.031 45 S HN 0.722 nan 8.310 nan 0.000 0.483 46 E N 2.826 122.548 120.200 -0.797 0.000 2.173 46 E HA 0.345 4.694 4.350 -0.001 0.000 0.249 46 E C -1.397 175.115 176.600 -0.146 0.000 0.923 46 E CA -0.372 55.847 56.400 -0.302 0.000 0.754 46 E CB 0.305 30.085 29.700 0.134 0.000 1.177 46 E HN 0.433 nan 8.360 nan 0.000 0.430 47 F N 1.499 121.492 119.950 0.071 0.000 2.399 47 F HA 0.501 5.027 4.527 -0.001 0.000 0.328 47 F C 0.692 176.401 175.800 -0.152 0.000 1.084 47 F CA -0.557 57.463 58.000 0.033 0.000 1.053 47 F CB 1.980 40.950 39.000 -0.050 0.000 1.209 47 F HN 0.189 nan 8.300 nan 0.000 0.502 48 S N 0.962 116.486 115.700 -0.292 0.000 2.558 48 S HA 0.344 4.813 4.470 -0.001 0.000 0.277 48 S C 0.320 174.603 174.600 -0.528 0.000 1.143 48 S CA -0.815 57.003 58.200 -0.636 0.000 0.865 48 S CB 0.735 63.076 63.200 -1.431 0.000 1.102 48 S HN 0.664 nan 8.310 nan 0.000 0.454 49 I N 1.720 122.098 120.570 -0.320 0.000 3.083 49 I HA 0.042 4.212 4.170 -0.001 0.000 0.273 49 I C 1.713 177.752 176.117 -0.131 0.000 1.297 49 I CA 0.979 62.176 61.300 -0.172 0.000 1.452 49 I CB -0.374 37.566 38.000 -0.101 0.000 1.078 49 I HN 0.552 nan 8.210 nan 0.000 0.484 50 M N 0.465 119.899 119.600 -0.276 0.000 2.388 50 M HA 0.055 4.534 4.480 -0.001 0.000 0.265 50 M C 0.032 176.518 176.300 0.310 0.000 1.088 50 M CA 1.187 56.506 55.300 0.031 0.000 1.134 50 M CB -0.007 32.544 32.600 -0.082 0.000 1.384 50 M HN 0.576 nan 8.290 nan 0.000 0.447 51 W N 0.567 121.959 121.300 0.153 0.000 2.104 51 W HA 0.528 5.187 4.660 -0.001 0.000 0.291 51 W C -3.117 173.444 176.519 0.071 0.000 0.936 51 W CA -2.533 54.858 57.345 0.076 0.000 1.856 51 W CB -0.864 28.634 29.460 0.063 0.000 2.036 51 W HN -0.255 nan 8.180 nan 0.000 0.393 52 P HA 0.373 nan 4.420 nan 0.000 0.277 52 P C 1.045 178.416 177.300 0.119 0.000 1.240 52 P CA 0.875 64.025 63.100 0.084 0.000 0.798 52 P CB 1.704 33.427 31.700 0.039 0.000 0.979 53 G N 0.628 109.498 108.800 0.117 0.000 2.195 53 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.246 53 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.246 53 G C -0.062 174.912 174.900 0.123 0.000 0.984 53 G CA 0.461 45.620 45.100 0.099 0.000 0.633 53 G HN 0.910 nan 8.290 nan 0.000 0.525 54 Q N -0.993 118.922 119.800 0.191 0.000 2.501 54 Q HA 0.851 5.190 4.340 -0.001 0.000 0.288 54 Q C -0.798 175.340 176.000 0.231 0.000 1.051 54 Q CA -0.592 55.315 55.803 0.175 0.000 0.788 54 Q CB 2.254 31.074 28.738 0.136 0.000 1.469 54 Q HN 1.669 nan 8.270 nan 0.000 0.416 55 A N 1.006 123.884 122.820 0.098 0.000 2.577 55 A HA 0.654 4.974 4.320 -0.001 0.000 0.297 55 A C -2.211 175.367 177.584 -0.009 0.000 1.060 55 A CA -0.580 51.434 52.037 -0.039 0.000 0.697 55 A CB 1.565 20.292 19.000 -0.454 0.000 1.281 55 A HN 0.624 nan 8.150 nan 0.000 0.402 56 F N 1.642 121.473 119.950 -0.200 0.000 2.480 56 F HA 0.802 5.328 4.527 -0.001 0.000 0.329 56 F C -0.036 175.668 175.800 -0.159 0.000 1.091 56 F CA -0.605 57.301 58.000 -0.156 0.000 0.972 56 F CB 2.166 41.076 39.000 -0.149 0.000 1.150 56 F HN 0.466 nan 8.300 nan 0.000 0.467 57 S N 5.591 120.878 115.700 -0.688 0.000 2.536 57 S HA 0.736 5.205 4.470 -0.001 0.000 0.287 57 S C -1.186 173.168 174.600 -0.410 0.000 1.101 57 S CA -0.676 57.279 58.200 -0.410 0.000 0.950 57 S CB 1.691 64.822 63.200 -0.115 0.000 1.056 57 S HN 0.578 nan 8.310 nan 0.000 0.481 58 L N 2.112 123.254 121.223 -0.134 0.000 2.365 58 L HA 0.537 4.876 4.340 -0.001 0.000 0.273 58 L C -0.032 176.665 176.870 -0.288 0.000 1.000 58 L CA -0.793 53.964 54.840 -0.140 0.000 0.819 58 L CB 1.855 43.913 42.059 -0.002 0.000 1.284 58 L HN 0.488 nan 8.230 nan 0.000 0.418 59 K N 2.752 122.665 120.400 -0.811 0.000 2.350 59 K HA 0.377 4.696 4.320 -0.001 0.000 0.279 59 K C -0.681 175.645 176.600 -0.457 0.000 1.027 59 K CA -0.282 55.305 56.287 -1.168 0.000 0.969 59 K CB 0.621 32.320 32.500 -1.336 0.000 0.954 59 K HN 0.449 nan 8.250 nan 0.000 0.474 60 I N 5.195 125.512 120.570 -0.422 0.000 2.312 60 I HA 0.035 4.204 4.170 -0.001 0.000 0.291 60 I C 1.300 177.350 176.117 -0.112 0.000 1.031 60 I CA -0.167 61.005 61.300 -0.214 0.000 1.293 60 I CB 1.409 39.205 38.000 -0.340 0.000 1.403 60 I HN 0.732 nan 8.210 nan 0.000 0.484 61 K N 6.596 126.996 120.400 0.000 0.000 1.991 61 K HA -0.018 4.301 4.320 -0.001 0.000 0.207 61 K C 0.292 176.893 176.600 0.002 0.000 1.045 61 K CA 1.248 57.532 56.287 -0.006 0.000 0.937 61 K CB 0.329 32.839 32.500 0.018 0.000 0.720 61 K HN 0.681 nan 8.250 nan 0.000 0.438 62 K N -0.272 120.151 120.400 0.038 0.000 2.562 62 K HA 0.255 4.574 4.320 -0.001 0.000 0.267 62 K C -1.035 175.605 176.600 0.066 0.000 0.938 62 K CA -0.716 55.588 56.287 0.028 0.000 0.840 62 K CB 1.193 33.704 32.500 0.018 0.000 1.390 62 K HN -0.083 nan 8.250 nan 0.000 0.428 63 I N 3.745 124.340 120.570 0.042 0.000 2.556 63 I HA -0.002 4.168 4.170 -0.001 0.000 0.284 63 I C 0.856 176.988 176.117 0.024 0.000 1.114 63 I CA -0.311 61.023 61.300 0.058 0.000 1.418 63 I CB 0.540 38.549 38.000 0.016 0.000 1.394 63 I HN 0.598 nan 8.210 nan 0.000 0.552 64 L N 6.682 127.892 121.223 -0.021 0.000 2.575 64 L HA 0.209 4.548 4.340 -0.001 0.000 0.228 64 L C -0.518 176.326 176.870 -0.043 0.000 1.075 64 L CA 0.032 54.813 54.840 -0.097 0.000 0.867 64 L CB 0.287 42.160 42.059 -0.309 0.000 1.097 64 L HN 0.540 nan 8.230 nan 0.000 0.485 65 Y N 0.625 120.800 120.300 -0.209 0.000 2.380 65 Y HA 0.249 4.798 4.550 -0.001 0.000 0.320 65 Y C -1.614 174.246 175.900 -0.067 0.000 1.272 65 Y CA -1.316 56.699 58.100 -0.143 0.000 1.165 65 Y CB 0.974 39.267 38.460 -0.279 0.000 1.319 65 Y HN 0.017 nan 8.280 nan 0.000 0.443 66 E N 3.345 123.219 120.200 -0.544 0.000 2.340 66 E HA 0.738 5.087 4.350 -0.001 0.000 0.273 66 E C -1.346 174.888 176.600 -0.609 0.000 0.891 66 E CA -1.297 54.845 56.400 -0.430 0.000 0.757 66 E CB 3.190 32.778 29.700 -0.187 0.000 1.231 66 E HN 0.536 nan 8.360 nan 0.000 0.439 67 T N 0.512 114.848 114.554 -0.363 0.000 2.831 67 T HA 0.177 4.527 4.350 -0.001 0.000 0.333 67 T C -1.941 172.714 174.700 -0.074 0.000 1.684 67 T CA -0.795 61.168 62.100 -0.228 0.000 1.049 67 T CB 1.572 70.295 68.868 -0.241 0.000 1.518 67 T HN 0.369 nan 8.240 nan 0.000 0.491 68 K N 2.459 122.839 120.400 -0.034 0.000 2.240 68 K HA 0.605 4.924 4.320 -0.001 0.000 0.271 68 K C 0.377 176.992 176.600 0.024 0.000 1.018 68 K CA -0.532 55.756 56.287 0.003 0.000 0.874 68 K CB 0.926 33.423 32.500 -0.004 0.000 1.098 68 K HN 0.709 nan 8.250 nan 0.000 0.458 69 S N 2.996 118.730 115.700 0.056 0.000 2.686 69 S HA 0.196 4.665 4.470 -0.001 0.000 0.270 69 S C 0.950 175.556 174.600 0.011 0.000 1.194 69 S CA -0.476 57.767 58.200 0.073 0.000 0.990 69 S CB 1.096 64.383 63.200 0.145 0.000 1.029 69 S HN 0.654 nan 8.310 nan 0.000 0.560 70 K N -0.402 119.971 120.400 -0.044 0.000 2.218 70 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 70 K C 1.006 177.324 176.600 -0.470 0.000 1.046 70 K CA 1.947 58.052 56.287 -0.303 0.000 0.933 70 K CB -0.409 31.790 32.500 -0.501 0.000 0.728 70 K HN 0.692 nan 8.250 nan 0.000 0.454 71 Y N -0.249 120.070 120.300 0.032 0.000 2.483 71 Y HA 0.112 4.662 4.550 -0.001 0.000 0.258 71 Y C 0.516 176.434 175.900 0.031 0.000 1.083 71 Y CA -0.467 57.651 58.100 0.030 0.000 1.283 71 Y CB 0.790 39.269 38.460 0.032 0.000 1.178 71 Y HN 0.030 nan 8.280 nan 0.000 0.515 72 Q N -0.633 119.262 119.800 0.159 0.000 2.721 72 Q HA 0.267 4.606 4.340 -0.001 0.000 0.282 72 Q C -1.919 174.133 176.000 0.087 0.000 0.932 72 Q CA -0.975 54.898 55.803 0.115 0.000 0.816 72 Q CB 0.670 29.485 28.738 0.128 0.000 1.506 72 Q HN 0.074 nan 8.270 nan 0.000 0.399 73 N N 0.054 118.796 118.700 0.071 0.000 2.513 73 N HA 0.408 5.147 4.740 -0.001 0.000 0.268 73 N C -1.120 174.431 175.510 0.069 0.000 1.180 73 N CA -0.082 53.002 53.050 0.057 0.000 0.948 73 N CB 1.317 39.837 38.487 0.054 0.000 1.083 73 N HN 0.341 nan 8.380 nan 0.000 0.455 74 V N 2.839 122.785 119.914 0.054 0.000 2.444 74 V HA 0.446 4.565 4.120 -0.001 0.000 0.294 74 V C -0.736 175.381 176.094 0.039 0.000 1.022 74 V CA -0.776 61.571 62.300 0.078 0.000 0.850 74 V CB 1.186 33.093 31.823 0.140 0.000 0.992 74 V HN 0.445 nan 8.190 nan 0.000 0.426 75 L N 6.495 127.750 121.223 0.053 0.000 2.381 75 L HA 0.836 5.175 4.340 -0.001 0.000 0.274 75 L C -0.934 175.968 176.870 0.053 0.000 0.988 75 L CA -0.141 54.723 54.840 0.040 0.000 0.824 75 L CB 2.087 44.171 42.059 0.043 0.000 1.263 75 L HN 0.414 nan 8.230 nan 0.000 0.410 76 V N 6.023 125.960 119.914 0.039 0.000 2.448 76 V HA 0.615 4.735 4.120 -0.001 0.000 0.295 76 V C -0.484 175.577 176.094 -0.055 0.000 1.025 76 V CA -0.375 61.885 62.300 -0.068 0.000 0.859 76 V CB 1.176 32.855 31.823 -0.240 0.000 0.988 76 V HN 0.700 nan 8.190 nan 0.000 0.431 77 F N 1.415 121.281 119.950 -0.141 0.000 2.613 77 F HA 0.818 5.344 4.527 -0.001 0.000 0.314 77 F C -0.417 175.324 175.800 -0.098 0.000 1.075 77 F CA -1.405 56.513 58.000 -0.136 0.000 0.945 77 F CB 1.672 40.592 39.000 -0.134 0.000 1.310 77 F HN 0.501 nan 8.300 nan 0.000 0.467 78 E N 1.775 122.037 120.200 0.104 0.000 2.200 78 E HA 0.471 4.820 4.350 -0.001 0.000 0.283 78 E C -0.675 176.064 176.600 0.232 0.000 1.015 78 E CA -0.563 55.866 56.400 0.049 0.000 0.819 78 E CB 1.136 30.852 29.700 0.026 0.000 1.081 78 E HN 0.842 nan 8.360 nan 0.000 0.397 79 S N 2.373 118.167 115.700 0.157 0.000 2.672 79 S HA 0.153 4.623 4.470 -0.001 0.000 0.276 79 S C 1.194 175.858 174.600 0.108 0.000 1.207 79 S CA -0.022 58.320 58.200 0.237 0.000 1.002 79 S CB 1.374 64.727 63.200 0.256 0.000 0.998 79 S HN 0.703 nan 8.310 nan 0.000 0.542 80 T N -1.892 112.687 114.554 0.042 0.000 2.904 80 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 80 T C 1.450 176.176 174.700 0.044 0.000 1.059 80 T CA 1.453 63.558 62.100 0.009 0.000 1.137 80 T CB -1.044 67.788 68.868 -0.060 0.000 0.879 80 T HN 0.910 nan 8.240 nan 0.000 0.467 81 T N -3.202 111.417 114.554 0.107 0.000 3.016 81 T HA 0.299 4.649 4.350 -0.001 0.000 0.271 81 T C 0.681 175.369 174.700 -0.020 0.000 0.968 81 T CA -0.505 61.633 62.100 0.063 0.000 0.891 81 T CB -0.228 68.679 68.868 0.064 0.000 1.149 81 T HN 0.364 nan 8.240 nan 0.000 0.524 82 Y N 2.233 122.571 120.300 0.064 0.000 2.636 82 Y HA 0.535 5.085 4.550 -0.001 0.000 0.260 82 Y C 1.768 177.702 175.900 0.055 0.000 1.177 82 Y CA -0.340 57.806 58.100 0.077 0.000 1.209 82 Y CB 0.340 38.858 38.460 0.096 0.000 1.166 82 Y HN 0.534 nan 8.280 nan 0.000 0.531 83 G N 1.101 109.980 108.800 0.132 0.000 2.575 83 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.267 83 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.267 83 G C -0.157 174.772 174.900 0.048 0.000 1.264 83 G CA -0.480 44.672 45.100 0.086 0.000 0.935 83 G HN 0.247 nan 8.290 nan 0.000 0.568 84 K N -0.454 119.968 120.400 0.037 0.000 2.326 84 K HA 0.498 4.818 4.320 -0.001 0.000 0.275 84 K C -0.168 176.466 176.600 0.056 0.000 1.018 84 K CA -0.220 56.042 56.287 -0.041 0.000 0.962 84 K CB 1.438 33.824 32.500 -0.189 0.000 0.953 84 K HN 0.464 nan 8.250 nan 0.000 0.475 85 V N 3.757 123.513 119.914 -0.264 0.000 2.531 85 V HA 0.240 4.359 4.120 -0.001 0.000 0.301 85 V C -0.986 174.949 176.094 -0.264 0.000 1.034 85 V CA -1.032 61.014 62.300 -0.422 0.000 0.865 85 V CB 1.485 32.647 31.823 -1.102 0.000 0.995 85 V HN 0.525 nan 8.190 nan 0.000 0.424 86 L N 6.625 127.764 121.223 -0.141 0.000 2.265 86 L HA 0.708 5.048 4.340 -0.001 0.000 0.289 86 L C -0.541 176.240 176.870 -0.148 0.000 1.033 86 L CA 0.176 54.956 54.840 -0.100 0.000 0.814 86 L CB 1.425 43.353 42.059 -0.219 0.000 1.203 86 L HN 0.466 nan 8.230 nan 0.000 0.423 87 V N 6.832 126.684 119.914 -0.105 0.000 2.417 87 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 87 V C -0.164 175.942 176.094 0.021 0.000 1.024 87 V CA -0.506 61.754 62.300 -0.068 0.000 0.861 87 V CB 1.528 33.250 31.823 -0.169 0.000 0.985 87 V HN 0.603 nan 8.190 nan 0.000 0.436 88 L N 4.043 125.296 121.223 0.051 0.000 2.343 88 L HA 0.582 4.921 4.340 -0.001 0.000 0.278 88 L C -0.057 176.874 176.870 0.101 0.000 0.996 88 L CA -0.606 54.279 54.840 0.075 0.000 0.831 88 L CB 1.518 43.615 42.059 0.064 0.000 1.232 88 L HN 0.580 nan 8.230 nan 0.000 0.413 89 D N 3.249 123.711 120.400 0.104 0.000 2.772 89 D HA -0.183 4.457 4.640 -0.001 0.000 0.233 89 D C 1.183 177.569 176.300 0.144 0.000 1.143 89 D CA 1.673 55.737 54.000 0.107 0.000 0.700 89 D CB -0.649 40.203 40.800 0.087 0.000 1.076 89 D HN 1.100 nan 8.370 nan 0.000 0.430 90 G N -2.340 106.581 108.800 0.202 0.000 2.184 90 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 90 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 90 G C 0.358 175.501 174.900 0.406 0.000 0.975 90 G CA 0.397 45.694 45.100 0.328 0.000 0.642 90 G HN 0.665 nan 8.290 nan 0.000 0.536 91 V N 1.610 121.701 119.914 0.295 0.000 2.513 91 V HA 0.536 4.655 4.120 -0.001 0.000 0.299 91 V C 0.879 177.073 176.094 0.167 0.000 1.035 91 V CA -0.957 61.525 62.300 0.303 0.000 0.889 91 V CB 1.837 33.828 31.823 0.279 0.000 0.988 91 V HN 0.298 nan 8.190 nan 0.000 0.440 92 I N 3.994 124.634 120.570 0.116 0.000 2.517 92 I HA 0.070 4.239 4.170 -0.001 0.000 0.285 92 I C 1.259 177.235 176.117 -0.235 0.000 1.106 92 I CA 0.062 61.324 61.300 -0.064 0.000 1.402 92 I CB 0.825 38.788 38.000 -0.062 0.000 1.399 92 I HN 0.679 nan 8.210 nan 0.000 0.535 93 Q N 5.649 125.331 119.800 -0.196 0.000 2.123 93 Q HA 0.136 4.476 4.340 -0.001 0.000 0.196 93 Q C -0.190 175.651 176.000 -0.264 0.000 0.958 93 Q CA 1.054 56.734 55.803 -0.204 0.000 0.841 93 Q CB 0.351 29.020 28.738 -0.116 0.000 0.915 93 Q HN 0.678 nan 8.270 nan 0.000 0.455 94 L N -3.833 117.236 121.223 -0.255 0.000 2.869 94 L HA 0.610 4.949 4.340 -0.001 0.000 0.265 94 L C -0.876 175.888 176.870 -0.177 0.000 1.011 94 L CA -0.796 53.916 54.840 -0.212 0.000 0.913 94 L CB 1.532 43.497 42.059 -0.157 0.000 1.490 94 L HN -0.067 nan 8.230 nan 0.000 0.410 95 T N -3.493 111.023 114.554 -0.064 0.000 2.900 95 T HA 0.528 4.878 4.350 -0.001 0.000 0.295 95 T C 0.445 175.228 174.700 0.138 0.000 1.044 95 T CA -0.286 61.844 62.100 0.050 0.000 0.995 95 T CB 2.002 70.953 68.868 0.139 0.000 1.072 95 T HN 0.815 nan 8.240 nan 0.000 0.473 96 E N 0.583 120.913 120.200 0.217 0.000 2.130 96 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 96 E C 1.845 178.588 176.600 0.238 0.000 0.998 96 E CA 1.121 57.667 56.400 0.244 0.000 0.806 96 E CB 0.029 29.869 29.700 0.233 0.000 0.738 96 E HN 0.684 nan 8.360 nan 0.000 0.459 97 K N 0.820 121.358 120.400 0.229 0.000 2.103 97 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 97 K C 1.161 177.917 176.600 0.260 0.000 1.052 97 K CA 1.722 58.136 56.287 0.212 0.000 0.945 97 K CB 0.255 32.794 32.500 0.064 0.000 0.722 97 K HN 0.103 nan 8.250 nan 0.000 0.443 98 D N -0.749 119.734 120.400 0.138 0.000 2.500 98 D HA -0.086 4.553 4.640 -0.001 0.000 0.217 98 D C 1.189 177.285 176.300 -0.339 0.000 1.159 98 D CA 0.155 54.056 54.000 -0.164 0.000 0.828 98 D CB 0.047 40.838 40.800 -0.015 0.000 1.039 98 D HN 0.307 nan 8.370 nan 0.000 0.512 99 E N 1.353 121.516 120.200 -0.062 0.000 2.171 99 E HA -0.248 4.102 4.350 -0.001 0.000 0.197 99 E C 1.766 178.338 176.600 -0.046 0.000 0.997 99 E CA 1.416 57.790 56.400 -0.043 0.000 0.810 99 E CB -1.399 28.390 29.700 0.148 0.000 0.738 99 E HN 0.462 nan 8.360 nan 0.000 0.467 100 F N 0.664 120.703 119.950 0.149 0.000 2.216 100 F HA 0.137 4.664 4.527 -0.001 0.000 0.300 100 F C 2.247 178.095 175.800 0.080 0.000 1.085 100 F CA 0.740 58.837 58.000 0.161 0.000 1.326 100 F CB -0.913 38.192 39.000 0.176 0.000 1.027 100 F HN 0.128 nan 8.300 nan 0.000 0.497 101 A N 0.209 122.640 122.820 -0.647 0.000 1.902 101 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 101 A C 2.202 179.472 177.584 -0.523 0.000 1.181 101 A CA 1.627 53.288 52.037 -0.628 0.000 0.623 101 A CB -1.555 17.006 19.000 -0.730 0.000 0.818 101 A HN 0.606 nan 8.150 nan 0.000 0.443 102 Y N 0.119 120.112 120.300 -0.511 0.000 2.153 102 Y HA -0.158 4.392 4.550 -0.001 0.000 0.289 102 Y C 2.316 178.035 175.900 -0.302 0.000 1.127 102 Y CA 2.068 59.883 58.100 -0.475 0.000 1.131 102 Y CB -0.810 37.328 38.460 -0.537 0.000 0.995 102 Y HN 0.536 nan 8.280 nan 0.000 0.505 103 H N -0.501 118.405 119.070 -0.273 0.000 2.421 103 H HA -0.102 4.454 4.556 -0.001 0.000 0.298 103 H C 2.035 177.205 175.328 -0.263 0.000 1.087 103 H CA 1.369 57.227 56.048 -0.317 0.000 1.330 103 H CB 0.132 29.847 29.762 -0.079 0.000 1.388 103 H HN 0.472 nan 8.280 nan 0.000 0.526 104 E N 0.035 120.252 120.200 0.028 0.000 2.072 104 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 104 E C 1.930 178.518 176.600 -0.020 0.000 0.982 104 E CA 0.699 57.177 56.400 0.130 0.000 0.803 104 E CB 0.178 30.131 29.700 0.420 0.000 0.755 104 E HN 0.392 nan 8.360 nan 0.000 0.453 105 M N -0.094 119.438 119.600 -0.114 0.000 2.193 105 M HA -0.043 4.437 4.480 -0.001 0.000 0.265 105 M C 2.219 178.366 176.300 -0.255 0.000 1.071 105 M CA 1.056 56.291 55.300 -0.108 0.000 1.140 105 M CB -0.488 31.989 32.600 -0.205 0.000 1.369 105 M HN 0.192 nan 8.290 nan 0.000 0.423 106 M N -0.481 118.887 119.600 -0.387 0.000 2.202 106 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 106 M C 1.871 177.962 176.300 -0.348 0.000 1.063 106 M CA 1.557 56.615 55.300 -0.403 0.000 1.097 106 M CB -1.431 30.817 32.600 -0.586 0.000 1.382 106 M HN 0.273 nan 8.290 nan 0.000 0.413 107 T N -1.443 112.860 114.554 -0.417 0.000 2.866 107 T HA -0.012 4.337 4.350 -0.001 0.000 0.250 107 T C 1.623 176.055 174.700 -0.446 0.000 1.033 107 T CA 0.811 62.632 62.100 -0.464 0.000 1.145 107 T CB -0.184 68.293 68.868 -0.651 0.000 0.866 107 T HN 0.363 nan 8.240 nan 0.000 0.434 108 H N 0.405 119.295 119.070 -0.300 0.000 2.551 108 H HA 0.302 4.858 4.556 -0.001 0.000 0.266 108 H C 2.286 177.323 175.328 -0.484 0.000 0.964 108 H CA 0.055 55.812 56.048 -0.485 0.000 1.180 108 H CB -0.327 28.828 29.762 -1.012 0.000 1.408 108 H HN 0.142 nan 8.280 nan 0.000 0.563 109 V N 2.601 122.342 119.914 -0.288 0.000 2.223 109 V HA -0.158 3.962 4.120 -0.001 0.000 0.244 109 V C -0.225 175.788 176.094 -0.136 0.000 1.045 109 V CA 2.232 64.366 62.300 -0.277 0.000 1.000 109 V CB -1.109 30.547 31.823 -0.277 0.000 0.635 109 V HN 0.383 nan 8.190 nan 0.000 0.445 110 P HA -0.106 nan 4.420 nan 0.000 0.220 110 P C 1.784 178.970 177.300 -0.190 0.000 1.152 110 P CA 1.358 64.337 63.100 -0.201 0.000 0.812 110 P CB -0.122 31.491 31.700 -0.146 0.000 0.792 111 M N 0.063 119.545 119.600 -0.196 0.000 2.374 111 M HA -0.035 4.445 4.480 -0.001 0.000 0.264 111 M C 1.741 177.961 176.300 -0.133 0.000 1.067 111 M CA 1.817 56.944 55.300 -0.287 0.000 1.103 111 M CB -1.806 30.451 32.600 -0.572 0.000 1.402 111 M HN 0.107 nan 8.290 nan 0.000 0.444 112 T N -3.904 110.652 114.554 0.004 0.000 3.060 112 T HA 0.158 4.507 4.350 -0.001 0.000 0.249 112 T C 1.662 176.392 174.700 0.050 0.000 1.079 112 T CA 0.105 62.261 62.100 0.094 0.000 1.013 112 T CB -0.136 68.853 68.868 0.201 0.000 0.975 112 T HN 0.084 nan 8.240 nan 0.000 0.518 113 V N 1.107 121.000 119.914 -0.036 0.000 2.426 113 V HA 0.152 4.271 4.120 -0.001 0.000 0.242 113 V C 1.645 177.674 176.094 -0.109 0.000 1.036 113 V CA 0.654 62.868 62.300 -0.144 0.000 1.044 113 V CB -0.232 31.385 31.823 -0.343 0.000 0.688 113 V HN 0.545 nan 8.190 nan 0.000 0.462 114 S N 0.670 116.308 115.700 -0.103 0.000 2.544 114 S HA -0.022 4.448 4.470 -0.001 0.000 0.290 114 S C 1.403 176.051 174.600 0.080 0.000 1.276 114 S CA -0.202 58.077 58.200 0.132 0.000 1.075 114 S CB 0.313 63.597 63.200 0.141 0.000 0.849 114 S HN 0.287 nan 8.310 nan 0.000 0.494 115 K N 3.917 124.382 120.400 0.108 0.000 2.002 115 K HA -0.017 4.303 4.320 -0.001 0.000 0.209 115 K C 0.265 176.904 176.600 0.065 0.000 1.048 115 K CA 1.370 57.702 56.287 0.074 0.000 0.930 115 K CB -0.060 32.482 32.500 0.070 0.000 0.714 115 K HN 0.728 nan 8.250 nan 0.000 0.438 116 E N 1.034 121.270 120.200 0.060 0.000 3.666 116 E HA 0.177 4.526 4.350 -0.001 0.000 0.230 116 E C -2.571 174.054 176.600 0.042 0.000 1.235 116 E CA -1.344 55.089 56.400 0.054 0.000 1.096 116 E CB 1.436 31.166 29.700 0.050 0.000 1.287 116 E HN 0.143 nan 8.360 nan 0.000 0.406 117 P HA 0.024 nan 4.420 nan 0.000 0.267 117 P C 0.105 177.416 177.300 0.019 0.000 1.205 117 P CA -0.053 63.052 63.100 0.008 0.000 0.765 117 P CB 1.524 33.189 31.700 -0.059 0.000 0.828 118 K N 1.268 121.686 120.400 0.031 0.000 2.403 118 K HA 0.133 4.453 4.320 -0.001 0.000 0.199 118 K C 0.378 177.010 176.600 0.053 0.000 1.199 118 K CA 0.346 56.657 56.287 0.039 0.000 0.924 118 K CB 0.261 32.779 32.500 0.029 0.000 1.137 118 K HN 0.342 nan 8.250 nan 0.000 0.510 119 N N 0.947 119.687 118.700 0.068 0.000 2.354 119 N HA 0.301 5.040 4.740 -0.001 0.000 0.287 119 N C -1.617 174.040 175.510 0.245 0.000 1.016 119 N CA -0.390 52.738 53.050 0.131 0.000 0.871 119 N CB 1.680 40.198 38.487 0.052 0.000 1.299 119 N HN -0.274 nan 8.380 nan 0.000 0.482 120 V N 2.690 122.758 119.914 0.257 0.000 2.841 120 V HA 0.537 4.656 4.120 -0.001 0.000 0.310 120 V C -0.818 175.256 176.094 -0.033 0.000 1.090 120 V CA -0.913 61.460 62.300 0.123 0.000 0.930 120 V CB 1.875 33.697 31.823 -0.001 0.000 1.014 120 V HN 0.541 nan 8.190 nan 0.000 0.425 121 L N 4.671 125.664 121.223 -0.382 0.000 2.322 121 L HA 0.802 5.142 4.340 -0.001 0.000 0.281 121 L C -0.700 175.992 176.870 -0.298 0.000 1.014 121 L CA -0.138 54.382 54.840 -0.535 0.000 0.815 121 L CB 1.944 43.336 42.059 -1.112 0.000 1.247 121 L HN 0.468 nan 8.230 nan 0.000 0.421 122 V N 5.744 125.528 119.914 -0.216 0.000 2.384 122 V HA 0.455 4.574 4.120 -0.001 0.000 0.287 122 V C -0.270 175.739 176.094 -0.141 0.000 1.020 122 V CA -0.728 61.480 62.300 -0.153 0.000 0.850 122 V CB 1.629 33.378 31.823 -0.122 0.000 0.987 122 V HN 0.540 nan 8.190 nan 0.000 0.436 123 V N 5.415 125.274 119.914 -0.093 0.000 2.407 123 V HA 0.792 4.911 4.120 -0.001 0.000 0.278 123 V C 1.045 177.131 176.094 -0.013 0.000 1.037 123 V CA 0.942 63.216 62.300 -0.043 0.000 0.900 123 V CB 0.496 32.358 31.823 0.065 0.000 0.983 123 V HN 1.280 nan 8.190 nan 0.000 0.459 124 G N 4.166 112.950 108.800 -0.026 0.000 2.552 124 G HA2 0.205 4.164 3.960 -0.001 0.000 0.265 124 G HA3 0.205 4.164 3.960 -0.001 0.000 0.265 124 G C 0.827 175.737 174.900 0.016 0.000 1.234 124 G CA -0.127 44.971 45.100 -0.003 0.000 0.944 124 G HN 2.346 nan 8.290 nan 0.000 0.568 125 G N -1.221 107.610 108.800 0.052 0.000 2.225 125 G HA2 0.161 4.120 3.960 -0.001 0.000 0.264 125 G HA3 0.161 4.120 3.960 -0.001 0.000 0.264 125 G C 2.035 176.975 174.900 0.067 0.000 1.060 125 G CA 1.077 46.212 45.100 0.059 0.000 0.833 125 G HN 2.387 nan 8.290 nan 0.000 0.498 126 G N 1.202 110.052 108.800 0.084 0.000 2.476 126 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 126 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 126 G C 1.401 176.410 174.900 0.182 0.000 1.164 126 G CA 1.691 46.865 45.100 0.124 0.000 0.768 126 G HN 1.001 nan 8.290 nan 0.000 0.560 127 D N -0.596 119.871 120.400 0.111 0.000 2.228 127 D HA 0.133 4.772 4.640 -0.001 0.000 0.203 127 D C 1.907 178.273 176.300 0.109 0.000 0.988 127 D CA 1.777 55.830 54.000 0.090 0.000 0.864 127 D CB -0.573 40.222 40.800 -0.008 0.000 0.928 127 D HN 0.816 nan 8.370 nan 0.000 0.469 128 G N -1.343 107.464 108.800 0.011 0.000 2.176 128 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.232 128 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.232 128 G C 1.156 175.875 174.900 -0.302 0.000 0.986 128 G CA 0.381 45.371 45.100 -0.184 0.000 0.643 128 G HN 0.736 nan 8.290 nan 0.000 0.522 129 G N 0.544 109.068 108.800 -0.460 0.000 2.422 129 G HA2 0.065 4.025 3.960 -0.001 0.000 0.218 129 G HA3 0.065 4.025 3.960 -0.001 0.000 0.218 129 G C 1.680 176.252 174.900 -0.547 0.000 1.140 129 G CA 1.392 46.038 45.100 -0.756 0.000 0.775 129 G HN 0.454 nan 8.290 nan 0.000 0.545 130 I N 1.000 121.313 120.570 -0.428 0.000 2.315 130 I HA -0.063 4.107 4.170 -0.001 0.000 0.248 130 I C 2.733 178.727 176.117 -0.205 0.000 1.117 130 I CA 0.685 61.838 61.300 -0.245 0.000 1.404 130 I CB -0.927 36.961 38.000 -0.186 0.000 1.071 130 I HN 0.180 nan 8.210 nan 0.000 0.419 131 I N 0.468 120.894 120.570 -0.241 0.000 2.179 131 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 131 I C 2.860 178.880 176.117 -0.161 0.000 1.088 131 I CA 1.266 62.426 61.300 -0.233 0.000 1.357 131 I CB -0.421 37.338 38.000 -0.402 0.000 1.051 131 I HN 0.200 nan 8.210 nan 0.000 0.409 132 R N 0.930 121.330 120.500 -0.165 0.000 2.096 132 R HA -0.226 4.113 4.340 -0.001 0.000 0.240 132 R C 2.191 178.486 176.300 -0.007 0.000 1.139 132 R CA 1.849 57.900 56.100 -0.081 0.000 0.952 132 R CB -0.122 30.138 30.300 -0.067 0.000 0.854 132 R HN 0.313 nan 8.270 nan 0.000 0.436 133 E N 0.701 120.902 120.200 0.002 0.000 2.072 133 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 133 E C 2.194 178.928 176.600 0.224 0.000 0.985 133 E CA 0.954 57.429 56.400 0.125 0.000 0.801 133 E CB -0.297 29.372 29.700 -0.051 0.000 0.750 133 E HN 0.424 nan 8.360 nan 0.000 0.452 134 L N 0.371 121.654 121.223 0.099 0.000 2.079 134 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 134 L C 2.625 179.645 176.870 0.249 0.000 1.081 134 L CA 0.945 55.891 54.840 0.175 0.000 0.752 134 L CB -0.428 41.635 42.059 0.007 0.000 0.896 134 L HN 0.169 nan 8.230 nan 0.000 0.433 135 C N -0.052 119.312 119.300 0.107 0.000 2.410 135 C HA -0.155 4.304 4.460 -0.001 0.000 0.281 135 C C 2.583 177.592 174.990 0.033 0.000 1.318 135 C CA 0.642 59.696 59.018 0.060 0.000 1.776 135 C CB -0.916 26.820 27.740 -0.006 0.000 1.942 135 C HN 0.439 nan 8.230 nan 0.000 0.508 136 K N -0.551 119.847 120.400 -0.003 0.000 2.360 136 K HA -0.098 4.222 4.320 -0.001 0.000 0.201 136 K C -0.177 176.211 176.600 -0.353 0.000 1.046 136 K CA 0.809 56.903 56.287 -0.322 0.000 0.945 136 K CB -0.198 31.956 32.500 -0.576 0.000 0.750 136 K HN 0.566 nan 8.250 nan 0.000 0.464 137 Y N 1.781 122.129 120.300 0.079 0.000 2.613 137 Y HA 0.055 4.604 4.550 -0.001 0.000 0.354 137 Y C 1.078 177.021 175.900 0.072 0.000 1.063 137 Y CA -0.173 58.033 58.100 0.178 0.000 1.384 137 Y CB 0.553 39.136 38.460 0.205 0.000 1.199 137 Y HN -0.123 nan 8.280 nan 0.000 0.517 138 K N 0.737 121.217 120.400 0.132 0.000 2.152 138 K HA -0.200 4.119 4.320 -0.001 0.000 0.206 138 K C 2.233 178.902 176.600 0.114 0.000 1.048 138 K CA 1.603 57.941 56.287 0.085 0.000 0.933 138 K CB 0.013 32.536 32.500 0.038 0.000 0.721 138 K HN 0.665 nan 8.250 nan 0.000 0.447 139 S N 0.575 116.371 115.700 0.161 0.000 2.419 139 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 139 S C 0.995 175.663 174.600 0.113 0.000 1.016 139 S CA 0.302 58.583 58.200 0.135 0.000 0.974 139 S CB -0.399 62.892 63.200 0.152 0.000 0.786 139 S HN -0.027 nan 8.310 nan 0.000 0.492 140 V N 2.682 122.678 119.914 0.137 0.000 2.617 140 V HA 0.041 4.160 4.120 -0.001 0.000 0.304 140 V C 1.227 177.367 176.094 0.077 0.000 1.040 140 V CA 0.622 62.978 62.300 0.093 0.000 1.149 140 V CB 0.649 32.530 31.823 0.097 0.000 0.914 140 V HN 0.543 nan 8.190 nan 0.000 0.487 141 E N 3.034 123.271 120.200 0.063 0.000 2.340 141 E HA 0.130 4.479 4.350 -0.001 0.000 0.198 141 E C 0.417 177.055 176.600 0.062 0.000 0.961 141 E CA 0.225 56.658 56.400 0.056 0.000 0.905 141 E CB 0.425 30.152 29.700 0.045 0.000 0.884 141 E HN 0.753 nan 8.360 nan 0.000 0.491 142 N N -0.011 118.735 118.700 0.076 0.000 2.367 142 N HA 0.320 5.059 4.740 -0.001 0.000 0.278 142 N C -1.977 173.605 175.510 0.120 0.000 1.117 142 N CA -0.411 52.698 53.050 0.099 0.000 0.867 142 N CB 1.415 39.969 38.487 0.111 0.000 1.649 142 N HN -0.154 nan 8.380 nan 0.000 0.479 143 I N 1.730 122.370 120.570 0.116 0.000 2.478 143 I HA 0.350 4.520 4.170 -0.001 0.000 0.287 143 I C -1.029 175.173 176.117 0.143 0.000 1.042 143 I CA -0.741 60.618 61.300 0.098 0.000 1.067 143 I CB 1.800 39.815 38.000 0.025 0.000 1.233 143 I HN 0.383 nan 8.210 nan 0.000 0.431 144 D N 6.551 127.058 120.400 0.179 0.000 2.168 144 D HA 0.567 5.206 4.640 -0.001 0.000 0.246 144 D C -0.753 175.581 176.300 0.057 0.000 1.050 144 D CA -0.114 54.037 54.000 0.252 0.000 0.857 144 D CB 2.879 43.891 40.800 0.354 0.000 1.169 144 D HN 0.376 nan 8.370 nan 0.000 0.453 145 I N 0.958 121.592 120.570 0.106 0.000 2.545 145 I HA 0.351 4.520 4.170 -0.001 0.000 0.292 145 I C -1.409 174.695 176.117 -0.022 0.000 1.040 145 I CA -0.623 60.673 61.300 -0.007 0.000 1.068 145 I CB 1.471 39.480 38.000 0.015 0.000 1.251 145 I HN 0.325 nan 8.210 nan 0.000 0.424 146 C N 6.769 125.969 119.300 -0.168 0.000 2.335 146 C HA 0.643 5.102 4.460 -0.001 0.000 0.318 146 C C -0.677 174.254 174.990 -0.098 0.000 1.150 146 C CA -0.198 58.690 59.018 -0.216 0.000 1.466 146 C CB -0.118 27.325 27.740 -0.495 0.000 2.024 146 C HN 0.802 nan 8.230 nan 0.000 0.429 147 E N 3.888 124.064 120.200 -0.040 0.000 2.241 147 E HA 0.363 4.712 4.350 -0.001 0.000 0.263 147 E C 0.097 176.657 176.600 -0.067 0.000 0.882 147 E CA -0.455 55.921 56.400 -0.041 0.000 0.769 147 E CB 1.105 30.809 29.700 0.007 0.000 1.185 147 E HN 0.653 nan 8.360 nan 0.000 0.415 148 I N 2.314 122.795 120.570 -0.149 0.000 2.546 148 I HA 0.001 4.171 4.170 -0.001 0.000 0.255 148 I C 0.071 176.003 176.117 -0.307 0.000 1.163 148 I CA 0.777 61.918 61.300 -0.265 0.000 1.457 148 I CB 0.490 38.208 38.000 -0.471 0.000 1.092 148 I HN 0.464 nan 8.210 nan 0.000 0.434 149 D N 0.554 120.823 120.400 -0.219 0.000 2.427 149 D HA 0.043 4.683 4.640 -0.001 0.000 0.226 149 D C 0.783 177.102 176.300 0.031 0.000 1.076 149 D CA -0.060 53.909 54.000 -0.052 0.000 0.849 149 D CB 1.351 42.151 40.800 0.000 0.000 1.052 149 D HN 0.164 nan 8.370 nan 0.000 0.515 150 E N 1.518 121.760 120.200 0.070 0.000 2.110 150 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 150 E C 1.118 177.745 176.600 0.044 0.000 0.988 150 E CA 1.326 57.751 56.400 0.041 0.000 0.804 150 E CB 0.403 30.134 29.700 0.051 0.000 0.745 150 E HN 0.458 nan 8.360 nan 0.000 0.458 151 T N 0.034 114.644 114.554 0.092 0.000 2.759 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 151 T C 1.882 176.647 174.700 0.108 0.000 1.042 151 T CA 1.206 63.373 62.100 0.112 0.000 1.140 151 T CB -0.246 68.717 68.868 0.158 0.000 0.864 151 T HN 0.027 nan 8.240 nan 0.000 0.455 152 V N 1.597 121.569 119.914 0.096 0.000 2.287 152 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 152 V C 2.407 178.542 176.094 0.068 0.000 1.053 152 V CA 1.582 63.938 62.300 0.092 0.000 1.027 152 V CB -0.635 31.231 31.823 0.072 0.000 0.646 152 V HN 0.520 nan 8.190 nan 0.000 0.447 153 I N -0.194 120.382 120.570 0.010 0.000 2.202 153 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 153 I C 2.530 178.580 176.117 -0.110 0.000 1.091 153 I CA 1.623 62.868 61.300 -0.091 0.000 1.368 153 I CB -0.582 37.281 38.000 -0.229 0.000 1.058 153 I HN 0.392 nan 8.210 nan 0.000 0.410 154 E N 0.715 120.872 120.200 -0.072 0.000 2.085 154 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 154 E C 2.319 178.889 176.600 -0.050 0.000 0.994 154 E CA 1.379 57.734 56.400 -0.076 0.000 0.801 154 E CB -0.202 29.471 29.700 -0.044 0.000 0.743 154 E HN 0.285 nan 8.360 nan 0.000 0.453 155 V N 1.159 121.097 119.914 0.039 0.000 2.295 155 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 155 V C 2.276 178.515 176.094 0.242 0.000 1.049 155 V CA 1.984 64.369 62.300 0.142 0.000 1.024 155 V CB -0.443 31.532 31.823 0.253 0.000 0.648 155 V HN 0.216 nan 8.190 nan 0.000 0.447 156 S N -0.473 115.368 115.700 0.234 0.000 2.382 156 S HA -0.232 4.237 4.470 -0.001 0.000 0.228 156 S C 1.969 176.698 174.600 0.215 0.000 1.027 156 S CA 1.524 59.919 58.200 0.326 0.000 0.991 156 S CB -0.294 63.038 63.200 0.220 0.000 0.823 156 S HN 0.577 nan 8.310 nan 0.000 0.469 157 K N 0.602 121.037 120.400 0.059 0.000 2.097 157 K HA 0.018 4.337 4.320 -0.001 0.000 0.206 157 K C 1.884 178.429 176.600 -0.090 0.000 1.049 157 K CA 1.093 57.372 56.287 -0.014 0.000 0.933 157 K CB -0.239 32.203 32.500 -0.097 0.000 0.717 157 K HN 0.337 nan 8.250 nan 0.000 0.442 158 I N -0.820 119.636 120.570 -0.189 0.000 2.188 158 I HA -0.229 3.941 4.170 -0.001 0.000 0.237 158 I C 1.477 177.288 176.117 -0.511 0.000 1.073 158 I CA 1.256 62.283 61.300 -0.455 0.000 1.359 158 I CB -0.052 37.471 38.000 -0.794 0.000 1.083 158 I HN 0.081 nan 8.210 nan 0.000 0.412 159 Y N -1.262 118.916 120.300 -0.203 0.000 2.462 159 Y HA 0.182 4.731 4.550 -0.001 0.000 0.261 159 Y C 0.375 175.868 175.900 -0.678 0.000 1.146 159 Y CA -0.028 57.800 58.100 -0.453 0.000 1.283 159 Y CB 0.190 38.287 38.460 -0.605 0.000 1.090 159 Y HN -0.000 nan 8.280 nan 0.000 0.526 160 F N -0.583 119.421 119.950 0.089 0.000 2.623 160 F HA 0.335 4.861 4.527 -0.001 0.000 0.361 160 F C 1.024 176.858 175.800 0.057 0.000 1.469 160 F CA -1.157 56.891 58.000 0.080 0.000 1.126 160 F CB 0.286 39.342 39.000 0.094 0.000 1.221 160 F HN -0.200 nan 8.300 nan 0.000 0.536 161 K N -0.286 120.191 120.400 0.128 0.000 2.209 161 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 161 K C 1.208 177.868 176.600 0.100 0.000 1.048 161 K CA 0.911 57.251 56.287 0.089 0.000 0.940 161 K CB 0.037 32.553 32.500 0.027 0.000 0.729 161 K HN 0.232 nan 8.250 nan 0.000 0.451 162 N N 0.593 119.365 118.700 0.122 0.000 2.515 162 N HA 0.014 4.753 4.740 -0.001 0.000 0.185 162 N C 1.363 176.944 175.510 0.119 0.000 1.109 162 N CA 0.770 53.886 53.050 0.110 0.000 0.903 162 N CB 0.233 38.790 38.487 0.117 0.000 0.969 162 N HN 0.262 nan 8.380 nan 0.000 0.450 163 I N -0.847 119.811 120.570 0.147 0.000 3.718 163 I HA -0.026 4.143 4.170 -0.001 0.000 0.297 163 I C 1.304 177.456 176.117 0.059 0.000 1.220 163 I CA 0.352 61.709 61.300 0.094 0.000 1.381 163 I CB 0.173 38.241 38.000 0.113 0.000 1.238 163 I HN -0.032 nan 8.210 nan 0.000 0.448 164 S N 0.457 116.242 115.700 0.142 0.000 2.605 164 S HA -0.041 4.428 4.470 -0.001 0.000 0.217 164 S C 1.857 176.571 174.600 0.190 0.000 0.958 164 S CA 0.076 58.411 58.200 0.225 0.000 0.919 164 S CB -1.088 62.299 63.200 0.312 0.000 0.780 164 S HN 0.603 nan 8.310 nan 0.000 0.507 165 C N 0.312 119.662 119.300 0.084 0.000 2.437 165 C HA 0.291 4.750 4.460 -0.001 0.000 0.283 165 C C 2.557 177.559 174.990 0.020 0.000 1.424 165 C CA 0.013 59.065 59.018 0.057 0.000 1.782 165 C CB -1.829 25.930 27.740 0.032 0.000 1.833 165 C HN 0.553 nan 8.230 nan 0.000 0.532 166 G N -0.785 107.982 108.800 -0.054 0.000 2.471 166 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.219 166 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.219 166 G C 1.169 176.003 174.900 -0.111 0.000 1.125 166 G CA 0.529 45.560 45.100 -0.116 0.000 0.775 166 G HN 0.592 nan 8.290 nan 0.000 0.548 167 Y N 1.492 121.783 120.300 -0.016 0.000 2.315 167 Y HA -0.083 4.466 4.550 -0.001 0.000 0.288 167 Y C 2.617 178.506 175.900 -0.018 0.000 1.154 167 Y CA 1.279 59.368 58.100 -0.019 0.000 1.229 167 Y CB 0.174 38.621 38.460 -0.021 0.000 0.980 167 Y HN 0.214 nan 8.280 nan 0.000 0.540 168 E N -0.251 120.024 120.200 0.125 0.000 2.358 168 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 168 E C 0.313 176.935 176.600 0.036 0.000 1.010 168 E CA 0.346 56.785 56.400 0.065 0.000 0.856 168 E CB -0.457 29.269 29.700 0.043 0.000 0.795 168 E HN 0.417 nan 8.360 nan 0.000 0.504 169 D N 2.019 122.432 120.400 0.022 0.000 2.450 169 D HA -0.069 4.570 4.640 -0.001 0.000 0.247 169 D C 1.080 177.391 176.300 0.019 0.000 1.162 169 D CA 0.137 54.143 54.000 0.010 0.000 0.879 169 D CB 0.915 41.711 40.800 -0.006 0.000 1.163 169 D HN -0.092 nan 8.370 nan 0.000 0.472 170 K N 3.764 124.174 120.400 0.018 0.000 2.281 170 K HA -0.173 4.146 4.320 -0.001 0.000 0.203 170 K C 1.454 178.072 176.600 0.029 0.000 1.046 170 K CA 0.918 57.218 56.287 0.022 0.000 0.938 170 K CB 0.191 32.702 32.500 0.018 0.000 0.737 170 K HN 0.413 nan 8.250 nan 0.000 0.458 171 R N 0.070 120.588 120.500 0.030 0.000 2.276 171 R HA 0.053 4.392 4.340 -0.001 0.000 0.203 171 R C 0.197 176.528 176.300 0.051 0.000 1.017 171 R CA 0.057 56.182 56.100 0.043 0.000 1.010 171 R CB 0.324 30.650 30.300 0.044 0.000 0.900 171 R HN -0.066 nan 8.270 nan 0.000 0.469 172 V N 1.722 121.658 119.914 0.037 0.000 2.465 172 V HA 0.155 4.274 4.120 -0.001 0.000 0.279 172 V C -0.448 175.674 176.094 0.046 0.000 1.045 172 V CA -0.586 61.735 62.300 0.035 0.000 0.938 172 V CB 1.495 33.315 31.823 -0.005 0.000 0.986 172 V HN 0.234 nan 8.190 nan 0.000 0.467 173 N N 2.691 121.427 118.700 0.061 0.000 2.410 173 N HA 0.577 5.317 4.740 -0.001 0.000 0.287 173 N C -1.173 174.265 175.510 -0.120 0.000 1.044 173 N CA -0.468 52.561 53.050 -0.036 0.000 0.881 173 N CB 2.349 40.866 38.487 0.050 0.000 1.405 173 N HN 0.417 nan 8.380 nan 0.000 0.490 174 V N 2.727 122.481 119.914 -0.266 0.000 2.427 174 V HA 0.491 4.611 4.120 -0.001 0.000 0.286 174 V C -0.864 174.960 176.094 -0.449 0.000 1.034 174 V CA -0.418 61.773 62.300 -0.181 0.000 0.893 174 V CB 0.331 32.135 31.823 -0.032 0.000 0.982 174 V HN 0.538 nan 8.190 nan 0.000 0.452 175 F N 4.728 124.674 119.950 -0.006 0.000 2.445 175 F HA 0.522 5.049 4.527 -0.001 0.000 0.348 175 F C 0.061 175.851 175.800 -0.018 0.000 1.125 175 F CA -0.776 57.230 58.000 0.011 0.000 0.983 175 F CB 1.493 40.491 39.000 -0.003 0.000 1.198 175 F HN 0.214 nan 8.300 nan 0.000 0.436 176 I N 3.494 124.147 120.570 0.138 0.000 2.243 176 I HA 0.268 4.438 4.170 -0.001 0.000 0.297 176 I C -0.086 176.097 176.117 0.109 0.000 1.161 176 I CA 0.218 61.569 61.300 0.085 0.000 1.298 176 I CB -0.417 37.618 38.000 0.059 0.000 1.475 176 I HN 0.754 nan 8.210 nan 0.000 0.561 177 E N 3.458 123.708 120.200 0.083 0.000 2.396 177 E HA 0.122 4.471 4.350 -0.001 0.000 0.280 177 E C -1.508 175.121 176.600 0.047 0.000 1.065 177 E CA -0.691 55.774 56.400 0.109 0.000 0.831 177 E CB 2.043 31.874 29.700 0.218 0.000 1.272 177 E HN 0.385 nan 8.360 nan 0.000 0.443 178 D N 1.651 122.087 120.400 0.060 0.000 2.390 178 D HA 0.164 4.803 4.640 -0.001 0.000 0.249 178 D C 0.667 177.017 176.300 0.084 0.000 1.144 178 D CA 0.758 54.775 54.000 0.028 0.000 0.880 178 D CB 1.646 42.471 40.800 0.042 0.000 1.182 178 D HN 0.568 nan 8.370 nan 0.000 0.451 179 A N 3.467 126.314 122.820 0.045 0.000 1.933 179 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 179 A C 2.255 180.025 177.584 0.310 0.000 1.175 179 A CA 1.703 53.840 52.037 0.167 0.000 0.628 179 A CB -0.361 18.738 19.000 0.164 0.000 0.814 179 A HN 0.640 nan 8.150 nan 0.000 0.444 180 S N 0.260 116.096 115.700 0.227 0.000 2.359 180 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 180 S C 1.929 176.638 174.600 0.182 0.000 1.035 180 S CA 1.680 60.032 58.200 0.254 0.000 1.018 180 S CB -0.321 62.975 63.200 0.160 0.000 0.876 180 S HN 0.641 nan 8.310 nan 0.000 0.448 181 K N 0.357 120.845 120.400 0.146 0.000 2.032 181 K HA -0.091 4.229 4.320 -0.001 0.000 0.209 181 K C 1.940 178.614 176.600 0.123 0.000 1.048 181 K CA 1.433 57.790 56.287 0.117 0.000 0.927 181 K CB -0.405 32.161 32.500 0.109 0.000 0.712 181 K HN 0.377 nan 8.250 nan 0.000 0.441 182 F N 1.741 121.706 119.950 0.025 0.000 2.134 182 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 182 F C 1.728 177.516 175.800 -0.021 0.000 1.097 182 F CA 1.283 59.268 58.000 -0.025 0.000 1.264 182 F CB -0.029 38.938 39.000 -0.055 0.000 1.001 182 F HN -0.101 nan 8.300 nan 0.000 0.479 183 L N -0.068 121.253 121.223 0.165 0.000 2.599 183 L HA -0.052 4.287 4.340 -0.001 0.000 0.230 183 L C 2.067 178.931 176.870 -0.009 0.000 1.141 183 L CA 0.459 55.342 54.840 0.071 0.000 0.877 183 L CB -0.631 41.523 42.059 0.158 0.000 1.009 183 L HN 0.237 nan 8.230 nan 0.000 0.447 184 E N 1.031 121.225 120.200 -0.011 0.000 2.055 184 E HA -0.234 4.115 4.350 -0.001 0.000 0.209 184 E C 0.721 177.297 176.600 -0.040 0.000 1.036 184 E CA 1.461 57.855 56.400 -0.010 0.000 0.849 184 E CB 0.191 29.885 29.700 -0.009 0.000 0.767 184 E HN 0.386 nan 8.360 nan 0.000 0.461 185 N N -0.040 118.610 118.700 -0.084 0.000 2.610 185 N HA 0.134 4.873 4.740 -0.001 0.000 0.309 185 N C -1.489 173.947 175.510 -0.124 0.000 1.536 185 N CA -0.003 52.996 53.050 -0.086 0.000 0.954 185 N CB 1.550 39.991 38.487 -0.077 0.000 1.310 185 N HN -0.101 nan 8.380 nan 0.000 0.502 186 V N 0.680 120.519 119.914 -0.126 0.000 2.398 186 V HA 0.506 4.625 4.120 -0.001 0.000 0.286 186 V C 0.259 176.307 176.094 -0.077 0.000 1.026 186 V CA -0.166 62.055 62.300 -0.133 0.000 0.868 186 V CB 1.864 33.603 31.823 -0.140 0.000 0.982 186 V HN 0.092 nan 8.190 nan 0.000 0.443 187 T N 3.390 117.887 114.554 -0.095 0.000 2.933 187 T HA 0.367 4.716 4.350 -0.001 0.000 0.305 187 T C 0.251 174.890 174.700 -0.101 0.000 1.092 187 T CA -0.494 61.560 62.100 -0.077 0.000 1.008 187 T CB 1.178 70.007 68.868 -0.065 0.000 1.102 187 T HN 0.715 nan 8.240 nan 0.000 0.469 188 N N 1.140 119.785 118.700 -0.092 0.000 2.716 188 N HA -0.188 4.552 4.740 -0.001 0.000 0.250 188 N C 0.618 176.046 175.510 -0.136 0.000 1.033 188 N CA 1.564 54.551 53.050 -0.104 0.000 0.727 188 N CB -0.984 37.451 38.487 -0.087 0.000 0.950 188 N HN 0.702 nan 8.380 nan 0.000 0.541 189 T N -1.647 112.795 114.554 -0.186 0.000 3.098 189 T HA 0.169 4.518 4.350 -0.001 0.000 0.246 189 T C -0.064 174.403 174.700 -0.388 0.000 0.983 189 T CA 0.365 62.250 62.100 -0.358 0.000 1.094 189 T CB 0.122 68.621 68.868 -0.614 0.000 1.035 189 T HN 0.215 nan 8.240 nan 0.000 0.456 190 Y N 2.375 122.653 120.300 -0.037 0.000 2.323 190 Y HA 0.364 4.913 4.550 -0.001 0.000 0.331 190 Y C 1.108 176.985 175.900 -0.038 0.000 1.092 190 Y CA -1.464 56.621 58.100 -0.025 0.000 1.150 190 Y CB 0.733 39.184 38.460 -0.014 0.000 1.200 190 Y HN 0.060 nan 8.280 nan 0.000 0.472 191 D N 1.268 121.749 120.400 0.137 0.000 2.162 191 D HA 0.004 4.644 4.640 -0.001 0.000 0.203 191 D C -0.282 176.078 176.300 0.099 0.000 0.967 191 D CA 1.299 55.344 54.000 0.075 0.000 0.840 191 D CB 0.530 41.367 40.800 0.062 0.000 0.972 191 D HN 0.159 nan 8.370 nan 0.000 0.482 192 V N 1.289 121.264 119.914 0.102 0.000 2.760 192 V HA 0.370 4.490 4.120 -0.001 0.000 0.309 192 V C -0.512 175.576 176.094 -0.010 0.000 1.077 192 V CA -0.683 61.653 62.300 0.061 0.000 0.910 192 V CB 2.943 34.772 31.823 0.009 0.000 1.008 192 V HN -0.092 nan 8.190 nan 0.000 0.424 193 I N 5.256 125.800 120.570 -0.044 0.000 2.436 193 I HA 0.543 4.712 4.170 -0.001 0.000 0.289 193 I C -0.962 175.091 176.117 -0.107 0.000 1.010 193 I CA -0.432 60.787 61.300 -0.135 0.000 1.098 193 I CB 2.044 39.952 38.000 -0.154 0.000 1.266 193 I HN 0.424 nan 8.210 nan 0.000 0.434 194 I N 6.758 127.253 120.570 -0.125 0.000 2.389 194 I HA 0.311 4.481 4.170 -0.001 0.000 0.288 194 I C -0.538 175.538 176.117 -0.070 0.000 0.999 194 I CA -0.805 60.433 61.300 -0.104 0.000 1.129 194 I CB 1.974 39.892 38.000 -0.136 0.000 1.288 194 I HN 0.166 nan 8.210 nan 0.000 0.444 195 V N 4.818 124.720 119.914 -0.020 0.000 2.304 195 V HA 0.168 4.287 4.120 -0.001 0.000 0.269 195 V C -0.171 175.968 176.094 0.075 0.000 1.036 195 V CA -0.353 61.976 62.300 0.049 0.000 0.840 195 V CB 1.048 32.944 31.823 0.122 0.000 1.036 195 V HN 0.624 nan 8.190 nan 0.000 0.466 196 D N 4.012 124.455 120.400 0.073 0.000 2.564 196 D HA 0.449 5.088 4.640 -0.001 0.000 0.226 196 D C -0.140 176.248 176.300 0.147 0.000 1.149 196 D CA 0.441 54.529 54.000 0.147 0.000 0.994 196 D CB 0.502 41.382 40.800 0.135 0.000 1.029 196 D HN 0.630 nan 8.370 nan 0.000 0.517 197 S N 1.123 116.912 115.700 0.147 0.000 2.714 197 S HA 0.440 4.909 4.470 -0.001 0.000 0.297 197 S C -1.553 173.118 174.600 0.119 0.000 0.993 197 S CA -0.619 57.648 58.200 0.112 0.000 0.844 197 S CB 0.719 63.956 63.200 0.061 0.000 1.043 197 S HN 0.169 nan 8.310 nan 0.000 0.457 212 F N 1.303 121.336 119.950 0.138 0.000 2.126 212 F HA 0.045 4.571 4.527 -0.001 0.000 0.299 212 F C 1.436 177.283 175.800 0.079 0.000 1.096 212 F CA 1.622 59.687 58.000 0.108 0.000 1.255 212 F CB -0.412 38.663 39.000 0.125 0.000 0.997 212 F HN 0.188 nan 8.300 nan 0.000 0.479 213 Y N 0.758 121.078 120.300 0.032 0.000 2.293 213 Y HA -0.155 4.395 4.550 -0.001 0.000 0.291 213 Y C 2.389 178.303 175.900 0.023 0.000 1.137 213 Y CA 1.759 59.870 58.100 0.018 0.000 1.202 213 Y CB -0.696 37.882 38.460 0.196 0.000 0.990 213 Y HN 0.185 nan 8.280 nan 0.000 0.537 214 E N 0.110 120.383 120.200 0.121 0.000 2.051 214 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 214 E C 2.062 178.676 176.600 0.022 0.000 0.991 214 E CA 1.441 57.868 56.400 0.044 0.000 0.799 214 E CB -0.106 29.607 29.700 0.022 0.000 0.748 214 E HN 0.400 nan 8.360 nan 0.000 0.449 215 K N 0.442 120.831 120.400 -0.018 0.000 2.063 215 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 215 K C 2.198 178.738 176.600 -0.100 0.000 1.048 215 K CA 1.197 57.457 56.287 -0.046 0.000 0.928 215 K CB -0.228 32.259 32.500 -0.022 0.000 0.713 215 K HN 0.158 nan 8.250 nan 0.000 0.442 216 I N 0.002 120.424 120.570 -0.248 0.000 2.142 216 I HA -0.319 3.851 4.170 -0.001 0.000 0.240 216 I C 2.375 178.483 176.117 -0.014 0.000 1.078 216 I CA 1.318 62.484 61.300 -0.223 0.000 1.343 216 I CB -0.313 37.403 38.000 -0.473 0.000 1.046 216 I HN 0.134 nan 8.210 nan 0.000 0.405 217 Y N 1.850 122.090 120.300 -0.100 0.000 2.151 217 Y HA -0.337 4.213 4.550 -0.001 0.000 0.284 217 Y C 2.213 178.026 175.900 -0.145 0.000 1.166 217 Y CA 2.249 60.212 58.100 -0.229 0.000 1.163 217 Y CB -0.434 37.760 38.460 -0.444 0.000 0.974 217 Y HN 0.235 nan 8.280 nan 0.000 0.511 218 N N -0.770 117.960 118.700 0.050 0.000 2.300 218 N HA -0.069 4.670 4.740 -0.001 0.000 0.179 218 N C 1.829 177.317 175.510 -0.036 0.000 1.016 218 N CA 0.548 53.605 53.050 0.012 0.000 0.876 218 N CB -0.193 38.314 38.487 0.033 0.000 0.979 218 N HN 0.401 nan 8.380 nan 0.000 0.432 219 A N 1.204 124.018 122.820 -0.010 0.000 1.970 219 A HA 0.071 4.390 4.320 -0.001 0.000 0.216 219 A C 1.005 178.624 177.584 0.058 0.000 1.170 219 A CA 0.277 52.345 52.037 0.051 0.000 0.645 219 A CB -0.349 18.749 19.000 0.164 0.000 0.816 219 A HN 0.123 nan 8.150 nan 0.000 0.447 220 L N 0.563 121.788 121.223 0.002 0.000 2.499 220 L HA 0.016 4.355 4.340 -0.001 0.000 0.281 220 L C 0.665 177.463 176.870 -0.119 0.000 1.234 220 L CA 0.095 54.910 54.840 -0.042 0.000 0.839 220 L CB 0.312 42.305 42.059 -0.110 0.000 1.104 220 L HN 0.307 nan 8.230 nan 0.000 0.500 221 K N 2.424 122.760 120.400 -0.106 0.000 2.117 221 K HA 0.160 4.480 4.320 -0.001 0.000 0.240 221 K C -1.560 174.936 176.600 -0.173 0.000 1.031 221 K CA -1.444 54.769 56.287 -0.123 0.000 0.909 221 K CB 0.482 32.929 32.500 -0.089 0.000 1.097 221 K HN 0.270 nan 8.250 nan 0.000 0.492 222 P HA -0.122 nan 4.420 nan 0.000 0.216 222 P C -0.007 177.189 177.300 -0.174 0.000 1.150 222 P CA 1.351 64.362 63.100 -0.148 0.000 0.837 222 P CB 0.234 31.879 31.700 -0.091 0.000 0.786 223 N N -0.646 117.948 118.700 -0.177 0.000 2.451 223 N HA 0.161 4.900 4.740 -0.001 0.000 0.264 223 N C 0.656 175.894 175.510 -0.453 0.000 1.167 223 N CA 0.099 52.995 53.050 -0.258 0.000 0.898 223 N CB 0.137 38.534 38.487 -0.150 0.000 1.176 223 N HN 0.046 nan 8.380 nan 0.000 0.507 224 G N -0.222 108.350 108.800 -0.380 0.000 2.507 224 G HA2 0.426 4.386 3.960 -0.001 0.000 0.271 224 G HA3 0.426 4.386 3.960 -0.001 0.000 0.271 224 G C -1.054 173.573 174.900 -0.455 0.000 1.189 224 G CA -0.129 44.767 45.100 -0.340 0.000 0.859 224 G HN 0.100 nan 8.290 nan 0.000 0.542 225 Y N -1.072 119.242 120.300 0.022 0.000 2.446 225 Y HA 0.521 5.070 4.550 -0.001 0.000 0.345 225 Y C 0.197 176.071 175.900 -0.043 0.000 0.984 225 Y CA -0.974 57.122 58.100 -0.006 0.000 1.058 225 Y CB 2.171 40.615 38.460 -0.026 0.000 1.220 225 Y HN 0.611 nan 8.280 nan 0.000 0.455 226 C N 4.449 123.766 119.300 0.028 0.000 2.408 226 C HA 0.909 5.368 4.460 -0.001 0.000 0.321 226 C C -0.720 174.229 174.990 -0.068 0.000 1.245 226 C CA -0.561 58.426 59.018 -0.051 0.000 1.523 226 C CB -0.439 27.245 27.740 -0.094 0.000 2.178 226 C HN 0.741 nan 8.230 nan 0.000 0.488 227 V N 3.679 123.562 119.914 -0.051 0.000 2.604 227 V HA 1.012 5.131 4.120 -0.001 0.000 0.305 227 V C -0.173 175.907 176.094 -0.023 0.000 1.043 227 V CA -0.214 62.053 62.300 -0.054 0.000 0.888 227 V CB 1.186 32.951 31.823 -0.096 0.000 0.995 227 V HN 1.438 nan 8.190 nan 0.000 0.429 228 A N 3.481 126.313 122.820 0.020 0.000 2.475 228 A HA 0.706 5.026 4.320 -0.001 0.000 0.301 228 A C -0.492 177.132 177.584 0.066 0.000 1.059 228 A CA -0.816 51.272 52.037 0.084 0.000 0.710 228 A CB 1.860 20.992 19.000 0.219 0.000 1.288 228 A HN 1.138 nan 8.150 nan 0.000 0.408 229 Q N 0.072 119.934 119.800 0.103 0.000 2.364 229 Q HA 0.336 4.675 4.340 -0.001 0.000 0.267 229 Q C -0.714 175.343 176.000 0.095 0.000 0.999 229 Q CA 0.245 56.111 55.803 0.104 0.000 0.886 229 Q CB 0.756 29.596 28.738 0.170 0.000 1.243 229 Q HN 0.936 nan 8.270 nan 0.000 0.415 230 C N 6.262 125.601 119.300 0.064 0.000 3.432 230 C HA 0.256 4.715 4.460 -0.001 0.000 0.242 230 C C -1.578 173.524 174.990 0.187 0.000 1.152 230 C CA -0.337 58.762 59.018 0.135 0.000 1.242 230 C CB -0.932 26.922 27.740 0.190 0.000 1.802 230 C HN 1.034 nan 8.230 nan 0.000 0.577 231 E N 0.988 121.272 120.200 0.141 0.000 8.052 231 E HA -0.169 4.180 4.350 -0.001 0.000 0.466 231 E C -0.244 176.456 176.600 0.168 0.000 0.765 231 E CA 0.998 57.503 56.400 0.175 0.000 1.332 231 E CB -0.687 29.123 29.700 0.184 0.000 0.986 231 E HN 0.774 nan 8.360 nan 0.000 0.275 232 S N 0.700 116.494 115.700 0.156 0.000 2.528 232 S HA 0.280 4.750 4.470 -0.001 0.000 0.277 232 S C 1.712 176.393 174.600 0.135 0.000 1.297 232 S CA -0.031 58.252 58.200 0.139 0.000 1.052 232 S CB 0.278 63.560 63.200 0.136 0.000 0.917 232 S HN 0.451 nan 8.310 nan 0.000 0.492 233 L N 3.582 124.850 121.223 0.073 0.000 2.265 233 L HA 0.150 4.489 4.340 -0.001 0.000 0.215 233 L C 1.611 178.470 176.870 -0.018 0.000 1.117 233 L CA 1.205 56.003 54.840 -0.070 0.000 0.782 233 L CB -0.822 41.080 42.059 -0.263 0.000 0.914 233 L HN 0.699 nan 8.230 nan 0.000 0.441 234 W N 0.511 121.905 121.300 0.156 0.000 2.678 234 W HA 0.161 4.820 4.660 -0.002 0.000 0.256 234 W C 2.021 178.551 176.519 0.019 0.000 1.280 234 W CA 0.820 58.227 57.345 0.103 0.000 1.345 234 W CB 0.077 29.561 29.460 0.041 0.000 1.118 234 W HN 0.325 nan 8.180 nan 0.000 0.629 235 I N -4.898 115.777 120.570 0.176 0.000 4.046 235 I HA 0.174 4.343 4.170 -0.001 0.000 0.285 235 I C 0.539 176.546 176.117 -0.184 0.000 1.183 235 I CA 0.077 61.370 61.300 -0.013 0.000 1.337 235 I CB -0.080 37.888 38.000 -0.054 0.000 1.478 235 I HN -0.222 nan 8.210 nan 0.000 0.452 236 H N 2.527 121.670 119.070 0.121 0.000 2.360 236 H HA 0.436 4.992 4.556 -0.001 0.000 0.233 236 H C 1.029 176.372 175.328 0.025 0.000 1.473 236 H CA -0.177 55.919 56.048 0.080 0.000 1.352 236 H CB 1.525 31.342 29.762 0.092 0.000 1.493 236 H HN 0.047 nan 8.280 nan 0.000 0.533 237 V N 0.844 120.815 119.914 0.095 0.000 2.427 237 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 237 V C 2.563 178.656 176.094 -0.001 0.000 1.051 237 V CA 1.991 64.301 62.300 0.017 0.000 1.048 237 V CB -0.475 31.373 31.823 0.042 0.000 0.666 237 V HN 0.713 nan 8.190 nan 0.000 0.456 238 G N 0.175 109.001 108.800 0.044 0.000 2.505 238 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.220 238 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.220 238 G C 1.675 176.562 174.900 -0.021 0.000 1.145 238 G CA 1.816 46.928 45.100 0.020 0.000 0.761 238 G HN 0.485 nan 8.290 nan 0.000 0.571 239 T N 1.174 115.733 114.554 0.010 0.000 2.821 239 T HA -0.010 4.339 4.350 -0.001 0.000 0.267 239 T C 2.394 177.036 174.700 -0.096 0.000 1.046 239 T CA 0.954 63.023 62.100 -0.053 0.000 1.139 239 T CB -0.123 68.725 68.868 -0.033 0.000 0.871 239 T HN 0.277 nan 8.240 nan 0.000 0.454 240 I N 0.950 121.469 120.570 -0.086 0.000 2.127 240 I HA -0.236 3.933 4.170 -0.001 0.000 0.241 240 I C 2.561 178.563 176.117 -0.192 0.000 1.075 240 I CA 1.505 62.703 61.300 -0.170 0.000 1.334 240 I CB -0.316 37.481 38.000 -0.339 0.000 1.040 240 I HN 0.174 nan 8.210 nan 0.000 0.405 241 K N 0.552 120.849 120.400 -0.171 0.000 2.044 241 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 241 K C 1.953 178.439 176.600 -0.190 0.000 1.049 241 K CA 1.860 58.056 56.287 -0.151 0.000 0.927 241 K CB -0.330 32.108 32.500 -0.104 0.000 0.713 241 K HN 0.283 nan 8.250 nan 0.000 0.443 242 N N 0.269 118.819 118.700 -0.250 0.000 2.084 242 N HA -0.122 4.617 4.740 -0.001 0.000 0.190 242 N C 1.691 176.756 175.510 -0.740 0.000 1.030 242 N CA 1.267 54.032 53.050 -0.475 0.000 0.849 242 N CB -0.135 38.063 38.487 -0.481 0.000 1.012 242 N HN 0.099 nan 8.380 nan 0.000 0.423 243 M N 0.700 120.003 119.600 -0.496 0.000 2.086 243 M HA 0.013 4.492 4.480 -0.001 0.000 0.261 243 M C 2.168 178.313 176.300 -0.259 0.000 1.067 243 M CA 0.937 55.995 55.300 -0.403 0.000 1.116 243 M CB -1.039 31.447 32.600 -0.191 0.000 1.348 243 M HN 0.093 nan 8.290 nan 0.000 0.407 244 I N -0.466 120.006 120.570 -0.164 0.000 2.264 244 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 244 I C 2.468 178.556 176.117 -0.048 0.000 1.111 244 I CA 1.308 62.564 61.300 -0.073 0.000 1.382 244 I CB -1.023 36.942 38.000 -0.057 0.000 1.060 244 I HN 0.339 nan 8.210 nan 0.000 0.418 245 G N 0.378 109.124 108.800 -0.090 0.000 2.414 245 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.215 245 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.215 245 G C 1.446 176.420 174.900 0.123 0.000 1.188 245 G CA 0.501 45.600 45.100 -0.000 0.000 0.783 245 G HN 0.202 nan 8.290 nan 0.000 0.537 246 Y N 1.395 121.662 120.300 -0.055 0.000 2.165 246 Y HA -0.011 4.538 4.550 -0.001 0.000 0.286 246 Y C 3.153 179.026 175.900 -0.045 0.000 1.155 246 Y CA 0.212 58.272 58.100 -0.067 0.000 1.164 246 Y CB -1.300 37.082 38.460 -0.129 0.000 0.978 246 Y HN 0.276 nan 8.280 nan 0.000 0.513 247 A N 0.131 123.005 122.820 0.090 0.000 1.930 247 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 247 A C 2.240 179.988 177.584 0.272 0.000 1.175 247 A CA 1.610 53.755 52.037 0.180 0.000 0.627 247 A CB -0.605 18.442 19.000 0.079 0.000 0.815 247 A HN 0.387 nan 8.150 nan 0.000 0.443 248 K N -0.172 120.325 120.400 0.162 0.000 2.280 248 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 248 K C 1.399 178.055 176.600 0.093 0.000 1.047 248 K CA 0.992 57.360 56.287 0.135 0.000 0.942 248 K CB 0.035 32.586 32.500 0.085 0.000 0.739 248 K HN 0.183 nan 8.250 nan 0.000 0.457 249 K N 0.317 120.762 120.400 0.075 0.000 2.515 249 K HA -0.038 4.281 4.320 -0.001 0.000 0.196 249 K C 1.442 177.994 176.600 -0.079 0.000 1.038 249 K CA 0.971 57.263 56.287 0.008 0.000 0.967 249 K CB 0.181 32.687 32.500 0.009 0.000 0.780 249 K HN 0.235 nan 8.250 nan 0.000 0.483 250 L N -2.277 118.896 121.223 -0.084 0.000 2.688 250 L HA 0.237 4.576 4.340 -0.001 0.000 0.216 250 L C 0.240 176.884 176.870 -0.377 0.000 1.036 250 L CA -0.137 54.449 54.840 -0.422 0.000 0.906 250 L CB 0.090 41.824 42.059 -0.542 0.000 1.501 250 L HN -0.157 nan 8.230 nan 0.000 0.489 251 F N 0.841 120.842 119.950 0.085 0.000 2.379 251 F HA 0.246 4.772 4.527 -0.001 0.000 0.332 251 F C 1.462 177.342 175.800 0.134 0.000 1.096 251 F CA -0.155 57.986 58.000 0.236 0.000 1.105 251 F CB 1.167 40.315 39.000 0.247 0.000 1.189 251 F HN -0.187 nan 8.300 nan 0.000 0.515 252 K N 0.670 121.265 120.400 0.324 0.000 2.103 252 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 252 K C 0.173 176.878 176.600 0.174 0.000 1.052 252 K CA 1.250 57.651 56.287 0.190 0.000 0.945 252 K CB 0.185 32.775 32.500 0.150 0.000 0.722 252 K HN 0.387 nan 8.250 nan 0.000 0.443 253 K N 0.408 120.934 120.400 0.209 0.000 2.426 253 K HA 0.276 4.596 4.320 -0.001 0.000 0.254 253 K C -1.835 174.851 176.600 0.143 0.000 0.936 253 K CA -0.586 55.790 56.287 0.149 0.000 0.801 253 K CB 2.087 34.660 32.500 0.123 0.000 1.139 253 K HN -0.201 nan 8.250 nan 0.000 0.424 254 V N 3.799 123.781 119.914 0.114 0.000 2.483 254 V HA 0.496 4.616 4.120 -0.001 0.000 0.297 254 V C -0.629 175.530 176.094 0.108 0.000 1.027 254 V CA -0.750 61.605 62.300 0.091 0.000 0.855 254 V CB 1.572 33.449 31.823 0.091 0.000 0.995 254 V HN 0.817 nan 8.190 nan 0.000 0.424 255 E N 2.543 122.830 120.200 0.145 0.000 2.359 255 E HA 0.656 5.006 4.350 -0.001 0.000 0.266 255 E C -1.908 174.858 176.600 0.276 0.000 0.920 255 E CA -0.855 55.688 56.400 0.239 0.000 0.788 255 E CB 3.136 33.017 29.700 0.301 0.000 1.279 255 E HN 0.646 nan 8.360 nan 0.000 0.438 256 Y N 0.312 120.684 120.300 0.121 0.000 2.457 256 Y HA 0.666 5.216 4.550 -0.001 0.000 0.343 256 Y C -1.582 174.171 175.900 -0.245 0.000 0.994 256 Y CA -0.599 57.463 58.100 -0.063 0.000 1.031 256 Y CB 1.581 39.994 38.460 -0.080 0.000 1.246 256 Y HN 0.611 nan 8.280 nan 0.000 0.449 257 A N 4.480 126.745 122.820 -0.925 0.000 2.454 257 A HA 0.652 4.971 4.320 -0.001 0.000 0.302 257 A C -1.735 175.354 177.584 -0.826 0.000 1.079 257 A CA -0.891 50.535 52.037 -1.018 0.000 0.731 257 A CB 1.598 19.651 19.000 -1.578 0.000 1.299 257 A HN 0.740 nan 8.150 nan 0.000 0.413 258 N N -0.002 118.406 118.700 -0.487 0.000 2.314 258 N HA 0.715 5.454 4.740 -0.001 0.000 0.304 258 N C -1.409 173.975 175.510 -0.210 0.000 1.073 258 N CA -0.348 52.523 53.050 -0.298 0.000 0.822 258 N CB 1.024 39.435 38.487 -0.126 0.000 1.280 258 N HN 0.516 nan 8.380 nan 0.000 0.489 259 I N 0.939 121.393 120.570 -0.193 0.000 2.436 259 I HA 0.271 4.440 4.170 -0.001 0.000 0.289 259 I C -0.105 175.958 176.117 -0.091 0.000 1.010 259 I CA -0.912 60.282 61.300 -0.177 0.000 1.098 259 I CB 1.930 39.735 38.000 -0.325 0.000 1.266 259 I HN 0.443 nan 8.210 nan 0.000 0.434 260 S N 7.772 123.510 115.700 0.063 0.000 2.474 260 S HA 0.621 5.091 4.470 -0.001 0.000 0.276 260 S C -0.641 173.971 174.600 0.019 0.000 1.227 260 S CA -0.269 57.982 58.200 0.084 0.000 1.050 260 S CB 0.267 63.572 63.200 0.175 0.000 0.939 260 S HN 0.563 nan 8.310 nan 0.000 0.490 261 I N 6.574 127.117 120.570 -0.046 0.000 2.599 261 I HA 0.414 4.584 4.170 -0.001 0.000 0.285 261 I C -2.315 173.775 176.117 -0.044 0.000 1.168 261 I CA -2.117 59.142 61.300 -0.069 0.000 1.060 261 I CB 2.327 40.240 38.000 -0.144 0.000 1.249 261 I HN 0.453 nan 8.210 nan 0.000 0.442 262 P HA -0.034 nan 4.420 nan 0.000 0.229 262 P C 1.000 178.092 177.300 -0.347 0.000 1.160 262 P CA 1.096 64.126 63.100 -0.117 0.000 0.777 262 P CB -0.153 31.569 31.700 0.037 0.000 0.814 263 T N -5.851 108.564 114.554 -0.231 0.000 3.145 263 T HA 0.148 4.497 4.350 -0.001 0.000 0.255 263 T C 0.246 174.741 174.700 -0.342 0.000 1.039 263 T CA -0.356 61.534 62.100 -0.349 0.000 0.928 263 T CB -0.785 67.987 68.868 -0.161 0.000 1.029 263 T HN -0.136 nan 8.240 nan 0.000 0.554 264 Y N 2.585 122.670 120.300 -0.359 0.000 2.354 264 Y HA 0.464 5.014 4.550 -0.001 0.000 0.322 264 Y C -2.151 173.469 175.900 -0.468 0.000 1.253 264 Y CA -2.660 55.218 58.100 -0.370 0.000 1.272 264 Y CB 0.906 39.170 38.460 -0.328 0.000 1.255 264 Y HN 0.013 nan 8.280 nan 0.000 0.500 265 P HA -0.044 nan 4.420 nan 0.000 0.268 265 P C -0.025 177.074 177.300 -0.335 0.000 1.204 265 P CA 0.217 62.927 63.100 -0.649 0.000 0.768 265 P CB 0.533 31.430 31.700 -1.339 0.000 0.842 266 C N 1.519 120.650 119.300 -0.282 0.000 4.663 266 C HA -0.128 4.332 4.460 -0.001 0.000 0.272 266 C C 1.573 176.485 174.990 -0.130 0.000 1.566 266 C CA 0.996 59.918 59.018 -0.161 0.000 1.735 266 C CB -2.671 25.076 27.740 0.012 0.000 1.857 266 C HN 1.007 nan 8.230 nan 0.000 0.674 267 G N -0.674 108.015 108.800 -0.185 0.000 2.179 267 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.257 267 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.257 267 G C 0.137 175.008 174.900 -0.048 0.000 1.010 267 G CA 0.793 45.806 45.100 -0.144 0.000 0.736 267 G HN 2.330 nan 8.290 nan 0.000 0.513 268 C N -2.093 117.195 119.300 -0.020 0.000 3.288 268 C HA 0.906 5.366 4.460 -0.001 0.000 0.318 268 C C -0.589 174.337 174.990 -0.107 0.000 1.356 268 C CA -1.443 57.552 59.018 -0.038 0.000 1.359 268 C CB 1.786 29.565 27.740 0.065 0.000 1.688 268 C HN 1.083 nan 8.230 nan 0.000 0.467 269 I N 0.548 120.983 120.570 -0.226 0.000 2.894 269 I HA 0.802 4.971 4.170 -0.001 0.000 0.302 269 I C 0.237 176.214 176.117 -0.234 0.000 1.188 269 I CA 0.125 61.263 61.300 -0.270 0.000 1.014 269 I CB 2.318 39.940 38.000 -0.630 0.000 1.242 269 I HN 1.256 nan 8.210 nan 0.000 0.430 270 G N 5.671 114.361 108.800 -0.183 0.000 2.461 270 G HA2 0.698 4.657 3.960 -0.001 0.000 0.329 270 G HA3 0.698 4.657 3.960 -0.001 0.000 0.329 270 G C -1.135 173.502 174.900 -0.438 0.000 1.170 270 G CA -0.644 44.175 45.100 -0.469 0.000 0.935 270 G HN 0.575 nan 8.290 nan 0.000 0.492 271 I N 0.433 120.609 120.570 -0.657 0.000 2.406 271 I HA 0.258 4.428 4.170 -0.001 0.000 0.290 271 I C -0.704 175.193 176.117 -0.368 0.000 0.999 271 I CA -0.777 60.282 61.300 -0.401 0.000 1.124 271 I CB 2.026 39.793 38.000 -0.389 0.000 1.289 271 I HN 0.215 nan 8.210 nan 0.000 0.441 272 L N 7.286 128.446 121.223 -0.104 0.000 2.278 272 L HA 0.363 4.702 4.340 -0.001 0.000 0.287 272 L C -0.662 176.203 176.870 -0.007 0.000 1.072 272 L CA 0.328 55.181 54.840 0.022 0.000 0.819 272 L CB 0.305 42.419 42.059 0.093 0.000 1.176 272 L HN 0.685 nan 8.230 nan 0.000 0.435 273 C N 4.744 124.056 119.300 0.019 0.000 2.251 273 C HA 0.492 4.952 4.460 -0.001 0.000 0.323 273 C C -0.099 174.879 174.990 -0.020 0.000 1.241 273 C CA -0.971 58.064 59.018 0.029 0.000 1.601 273 C CB -0.447 27.395 27.740 0.170 0.000 2.251 273 C HN 0.856 nan 8.230 nan 0.000 0.488 274 C N 3.313 122.513 119.300 -0.166 0.000 2.298 274 C HA 0.706 5.165 4.460 -0.001 0.000 0.323 274 C C 0.408 175.254 174.990 -0.240 0.000 1.284 274 C CA -0.265 58.468 59.018 -0.475 0.000 1.577 274 C CB -0.022 26.902 27.740 -1.360 0.000 2.249 274 C HN 0.950 nan 8.230 nan 0.000 0.497 275 S N 1.811 117.544 115.700 0.055 0.000 2.503 275 S HA 0.352 4.822 4.470 -0.001 0.000 0.301 275 S C 0.620 175.444 174.600 0.373 0.000 1.087 275 S CA -0.762 57.598 58.200 0.266 0.000 1.042 275 S CB 1.692 65.096 63.200 0.340 0.000 1.043 275 S HN 0.702 nan 8.310 nan 0.000 0.489 276 K N 0.888 121.419 120.400 0.219 0.000 2.305 276 K HA 0.018 4.337 4.320 -0.001 0.000 0.199 276 K C 1.075 177.738 176.600 0.104 0.000 1.047 276 K CA 0.739 57.130 56.287 0.173 0.000 0.976 276 K CB -0.023 32.432 32.500 -0.075 0.000 0.765 276 K HN 0.798 nan 8.250 nan 0.000 0.474 277 T N -0.800 113.789 114.554 0.060 0.000 2.912 277 T HA 0.110 4.459 4.350 -0.001 0.000 0.280 277 T C 0.708 175.467 174.700 0.098 0.000 0.989 277 T CA -0.874 61.264 62.100 0.064 0.000 0.995 277 T CB 1.206 70.103 68.868 0.048 0.000 1.077 277 T HN -0.093 nan 8.240 nan 0.000 0.531 278 D N 0.725 121.170 120.400 0.074 0.000 2.178 278 D HA -0.089 4.550 4.640 -0.001 0.000 0.202 278 D C 2.151 178.489 176.300 0.063 0.000 0.974 278 D CA 1.683 55.722 54.000 0.065 0.000 0.841 278 D CB -0.759 40.067 40.800 0.045 0.000 0.953 278 D HN 0.822 nan 8.370 nan 0.000 0.478 279 T N -2.239 112.358 114.554 0.072 0.000 3.067 279 T HA 0.312 4.662 4.350 -0.001 0.000 0.261 279 T C 1.381 176.102 174.700 0.035 0.000 1.110 279 T CA 0.495 62.624 62.100 0.048 0.000 1.113 279 T CB -0.067 68.830 68.868 0.049 0.000 0.917 279 T HN 0.356 nan 8.240 nan 0.000 0.499 280 G N 1.437 110.293 108.800 0.093 0.000 2.645 280 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.246 280 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.246 280 G C 0.012 174.889 174.900 -0.038 0.000 1.322 280 G CA -0.052 45.081 45.100 0.055 0.000 0.898 280 G HN 0.534 nan 8.290 nan 0.000 0.573 281 L N 1.171 122.301 121.223 -0.154 0.000 3.069 281 L HA 0.264 4.603 4.340 -0.001 0.000 0.271 281 L C 2.489 179.175 176.870 -0.307 0.000 1.201 281 L CA 0.875 55.595 54.840 -0.199 0.000 1.015 281 L CB 0.608 42.617 42.059 -0.083 0.000 1.371 281 L HN 0.870 nan 8.230 nan 0.000 0.574 282 T N -3.865 110.353 114.554 -0.560 0.000 3.088 282 T HA 0.084 4.433 4.350 -0.001 0.000 0.259 282 T C 0.730 175.199 174.700 -0.385 0.000 1.122 282 T CA 0.273 61.899 62.100 -0.789 0.000 1.095 282 T CB -0.016 68.418 68.868 -0.724 0.000 0.930 282 T HN 0.061 nan 8.240 nan 0.000 0.508 283 K N 2.324 122.518 120.400 -0.344 0.000 2.579 283 K HA 0.455 4.775 4.320 -0.001 0.000 0.250 283 K C -3.138 173.240 176.600 -0.369 0.000 0.952 283 K CA -2.191 53.865 56.287 -0.386 0.000 0.857 283 K CB 2.273 34.642 32.500 -0.218 0.000 1.123 283 K HN 0.053 nan 8.250 nan 0.000 0.433 284 P HA 0.138 nan 4.420 nan 0.000 0.272 284 P C -0.590 176.697 177.300 -0.022 0.000 1.223 284 P CA -0.312 62.659 63.100 -0.214 0.000 0.784 284 P CB 0.602 32.236 31.700 -0.110 0.000 0.923 285 N N 0.067 118.776 118.700 0.015 0.000 2.236 285 N HA 0.055 4.795 4.740 -0.001 0.000 0.196 285 N C 0.231 175.771 175.510 0.049 0.000 1.114 285 N CA -0.151 52.919 53.050 0.034 0.000 0.859 285 N CB 0.152 38.655 38.487 0.027 0.000 0.982 285 N HN 0.437 nan 8.380 nan 0.000 0.493 286 K N -0.270 120.173 120.400 0.072 0.000 2.555 286 K HA 0.406 4.726 4.320 -0.001 0.000 0.279 286 K C -1.620 175.023 176.600 0.071 0.000 0.986 286 K CA -0.908 55.411 56.287 0.054 0.000 0.880 286 K CB 1.860 34.395 32.500 0.057 0.000 1.474 286 K HN -0.256 nan 8.250 nan 0.000 0.433 287 K N 1.512 121.911 120.400 -0.002 0.000 2.259 287 K HA 0.428 4.748 4.320 -0.001 0.000 0.249 287 K C -0.689 175.860 176.600 -0.085 0.000 0.942 287 K CA -0.863 55.415 56.287 -0.014 0.000 0.816 287 K CB 1.800 34.224 32.500 -0.126 0.000 1.155 287 K HN 0.425 nan 8.250 nan 0.000 0.428 288 L N 3.371 124.522 121.223 -0.120 0.000 2.407 288 L HA 0.240 4.579 4.340 -0.001 0.000 0.261 288 L C 0.397 177.213 176.870 -0.091 0.000 1.108 288 L CA 0.144 54.769 54.840 -0.358 0.000 0.995 288 L CB 0.100 41.753 42.059 -0.677 0.000 1.349 288 L HN 0.755 nan 8.230 nan 0.000 0.423 289 E N -0.146 120.055 120.200 0.002 0.000 2.508 289 E HA 0.034 4.384 4.350 -0.001 0.000 0.217 289 E C 0.845 177.497 176.600 0.086 0.000 0.896 289 E CA -0.108 56.316 56.400 0.040 0.000 1.118 289 E CB 0.888 30.585 29.700 -0.004 0.000 1.133 289 E HN 0.625 nan 8.360 nan 0.000 0.526 290 S N 0.799 116.591 115.700 0.153 0.000 2.596 290 S HA 0.106 4.575 4.470 -0.001 0.000 0.260 290 S C 1.034 175.681 174.600 0.079 0.000 1.336 290 S CA -0.374 57.896 58.200 0.116 0.000 0.993 290 S CB 1.261 64.543 63.200 0.136 0.000 0.923 290 S HN -0.018 nan 8.310 nan 0.000 0.567 291 K N 0.250 120.648 120.400 -0.002 0.000 2.211 291 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 291 K C 1.829 178.349 176.600 -0.133 0.000 1.047 291 K CA 1.675 57.933 56.287 -0.049 0.000 0.935 291 K CB -0.231 32.236 32.500 -0.055 0.000 0.728 291 K HN 0.582 nan 8.250 nan 0.000 0.452 292 E N -0.423 119.612 120.200 -0.274 0.000 2.268 292 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 292 E C 0.561 176.724 176.600 -0.728 0.000 0.995 292 E CA 0.982 57.032 56.400 -0.583 0.000 0.836 292 E CB 0.057 29.210 29.700 -0.912 0.000 0.763 292 E HN 0.263 nan 8.360 nan 0.000 0.491 293 F N -1.282 118.593 119.950 -0.125 0.000 2.668 293 F HA 0.422 4.948 4.527 -0.001 0.000 0.301 293 F C 1.588 177.339 175.800 -0.081 0.000 1.106 293 F CA -0.131 57.787 58.000 -0.137 0.000 1.289 293 F CB -0.043 38.840 39.000 -0.196 0.000 1.006 293 F HN -0.046 nan 8.300 nan 0.000 0.535 294 A N 0.460 123.300 122.820 0.034 0.000 2.015 294 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 294 A C 1.878 179.469 177.584 0.011 0.000 1.163 294 A CA 1.910 53.959 52.037 0.020 0.000 0.646 294 A CB -0.550 18.443 19.000 -0.010 0.000 0.806 294 A HN 0.398 nan 8.150 nan 0.000 0.448 295 D N -0.384 120.017 120.400 0.001 0.000 2.328 295 D HA 0.085 4.724 4.640 -0.001 0.000 0.226 295 D C 0.427 176.731 176.300 0.008 0.000 1.066 295 D CA -0.158 53.837 54.000 -0.007 0.000 0.861 295 D CB -0.643 40.148 40.800 -0.015 0.000 0.912 295 D HN 0.394 nan 8.370 nan 0.000 0.521 296 L N 0.284 121.539 121.223 0.053 0.000 2.490 296 L HA 0.111 4.450 4.340 -0.001 0.000 0.274 296 L C 1.400 178.293 176.870 0.038 0.000 1.201 296 L CA 0.251 55.149 54.840 0.096 0.000 0.869 296 L CB 0.742 42.887 42.059 0.144 0.000 1.123 296 L HN -0.111 nan 8.230 nan 0.000 0.484 297 K N 1.688 122.106 120.400 0.030 0.000 2.464 297 K HA 0.058 4.377 4.320 -0.001 0.000 0.206 297 K C 0.490 177.183 176.600 0.155 0.000 1.186 297 K CA 0.111 56.310 56.287 -0.148 0.000 0.990 297 K CB 0.721 32.730 32.500 -0.818 0.000 1.003 297 K HN 0.538 nan 8.250 nan 0.000 0.562 298 Y N -0.776 119.690 120.300 0.278 0.000 2.886 298 Y HA 0.183 4.732 4.550 -0.001 0.000 0.244 298 Y C -0.047 175.978 175.900 0.208 0.000 1.017 298 Y CA -0.653 57.647 58.100 0.333 0.000 1.389 298 Y CB 0.431 39.165 38.460 0.456 0.000 1.477 298 Y HN -0.124 nan 8.280 nan 0.000 0.466 299 Y N 4.301 124.885 120.300 0.474 0.000 2.712 299 Y HA 0.167 4.717 4.550 -0.001 0.000 0.333 299 Y C -0.358 175.633 175.900 0.152 0.000 1.225 299 Y CA 0.555 58.841 58.100 0.310 0.000 1.499 299 Y CB 0.110 38.739 38.460 0.282 0.000 1.288 299 Y HN 0.489 nan 8.280 nan 0.000 0.575 300 N N 2.718 121.046 118.700 -0.620 0.000 3.020 300 N HA 0.028 4.768 4.740 -0.001 0.000 0.248 300 N C -0.145 175.063 175.510 -0.503 0.000 1.480 300 N CA -0.748 52.061 53.050 -0.402 0.000 0.874 300 N CB -0.130 38.291 38.487 -0.111 0.000 1.433 300 N HN 0.532 nan 8.380 nan 0.000 0.530 301 Y N 0.340 120.489 120.300 -0.252 0.000 2.030 301 Y HA -0.232 4.317 4.550 -0.001 0.000 0.272 301 Y C 1.698 177.511 175.900 -0.144 0.000 1.185 301 Y CA 2.671 60.682 58.100 -0.149 0.000 1.120 301 Y CB -0.112 38.298 38.460 -0.083 0.000 0.955 301 Y HN 0.737 nan 8.280 nan 0.000 0.495 302 E N -0.773 119.343 120.200 -0.140 0.000 2.107 302 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 302 E C 1.860 178.365 176.600 -0.157 0.000 0.982 302 E CA 0.827 57.116 56.400 -0.186 0.000 0.809 302 E CB -0.175 29.494 29.700 -0.052 0.000 0.756 302 E HN 0.509 nan 8.360 nan 0.000 0.459 303 N N 0.546 119.149 118.700 -0.161 0.000 2.149 303 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 303 N C 1.579 177.072 175.510 -0.028 0.000 1.019 303 N CA 1.181 54.160 53.050 -0.119 0.000 0.857 303 N CB -0.600 37.783 38.487 -0.174 0.000 0.997 303 N HN 0.385 nan 8.380 nan 0.000 0.426 304 H N 0.381 119.313 119.070 -0.229 0.000 2.265 304 H HA -0.156 4.399 4.556 -0.001 0.000 0.295 304 H C 2.096 177.501 175.328 0.130 0.000 1.084 304 H CA 2.493 58.538 56.048 -0.005 0.000 1.261 304 H CB 0.072 29.824 29.762 -0.018 0.000 1.360 304 H HN 0.318 nan 8.280 nan 0.000 0.487 305 S N 0.450 116.271 115.700 0.202 0.000 2.368 305 S HA -0.085 4.384 4.470 -0.001 0.000 0.224 305 S C 2.447 177.165 174.600 0.197 0.000 1.029 305 S CA 0.665 58.962 58.200 0.162 0.000 0.988 305 S CB -0.681 62.460 63.200 -0.097 0.000 0.838 305 S HN 0.618 nan 8.310 nan 0.000 0.462 306 A N 2.427 125.297 122.820 0.084 0.000 1.958 306 A HA 0.003 4.323 4.320 -0.001 0.000 0.221 306 A C 2.490 180.123 177.584 0.081 0.000 1.178 306 A CA 2.154 54.226 52.037 0.058 0.000 0.642 306 A CB -1.529 17.474 19.000 0.006 0.000 0.816 306 A HN 0.961 nan 8.150 nan 0.000 0.453 307 A N -1.977 120.897 122.820 0.090 0.000 2.067 307 A HA 0.111 4.430 4.320 -0.001 0.000 0.219 307 A C 1.669 179.151 177.584 -0.170 0.000 1.158 307 A CA 1.138 53.137 52.037 -0.063 0.000 0.661 307 A CB -0.623 18.276 19.000 -0.169 0.000 0.801 307 A HN 0.510 nan 8.150 nan 0.000 0.452 308 F N -0.027 119.912 119.950 -0.019 0.000 2.765 308 F HA 0.141 4.667 4.527 -0.001 0.000 0.302 308 F C 0.562 176.355 175.800 -0.012 0.000 1.111 308 F CA 0.312 58.302 58.000 -0.016 0.000 1.359 308 F CB 0.492 39.490 39.000 -0.003 0.000 1.097 308 F HN -0.130 nan 8.300 nan 0.000 0.577 309 K N 2.467 122.941 120.400 0.124 0.000 2.231 309 K HA 0.355 4.675 4.320 -0.001 0.000 0.275 309 K C -0.394 176.214 176.600 0.013 0.000 1.105 309 K CA 0.113 56.438 56.287 0.063 0.000 0.931 309 K CB 0.670 33.198 32.500 0.045 0.000 1.296 309 K HN 0.225 nan 8.250 nan 0.000 0.446 310 L N 3.272 124.487 121.223 -0.013 0.000 2.387 310 L HA 0.406 4.745 4.340 -0.001 0.000 0.266 310 L C -1.810 174.980 176.870 -0.133 0.000 1.059 310 L CA -2.272 52.518 54.840 -0.083 0.000 0.801 310 L CB 0.282 42.279 42.059 -0.102 0.000 1.223 310 L HN 0.264 nan 8.230 nan 0.000 0.456 311 P HA 0.026 nan 4.420 nan 0.000 0.266 311 P C 0.186 177.331 177.300 -0.257 0.000 1.195 311 P CA -0.063 62.901 63.100 -0.226 0.000 0.768 311 P CB 0.827 32.292 31.700 -0.391 0.000 0.838 312 A N 3.596 126.362 122.820 -0.090 0.000 1.958 312 A HA -0.254 4.065 4.320 -0.001 0.000 0.221 312 A C 1.833 179.386 177.584 -0.053 0.000 1.178 312 A CA 2.167 54.176 52.037 -0.048 0.000 0.642 312 A CB -1.670 17.344 19.000 0.023 0.000 0.816 312 A HN 0.727 nan 8.150 nan 0.000 0.453 313 F N -0.346 119.551 119.950 -0.087 0.000 2.171 313 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 313 F C 1.653 177.378 175.800 -0.125 0.000 1.090 313 F CA 1.512 59.450 58.000 -0.102 0.000 1.293 313 F CB -0.773 38.155 39.000 -0.120 0.000 1.013 313 F HN 0.163 nan 8.300 nan 0.000 0.486 314 L N 0.741 121.431 121.223 -0.888 0.000 2.095 314 L HA 0.027 4.366 4.340 -0.001 0.000 0.204 314 L C 2.125 178.785 176.870 -0.350 0.000 1.080 314 L CA 1.404 55.803 54.840 -0.736 0.000 0.759 314 L CB -0.854 40.636 42.059 -0.949 0.000 0.914 314 L HN 0.294 nan 8.230 nan 0.000 0.439 315 L N -0.367 120.697 121.223 -0.267 0.000 2.043 315 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 315 L C 2.655 179.469 176.870 -0.094 0.000 1.075 315 L CA 1.812 56.566 54.840 -0.143 0.000 0.752 315 L CB -0.711 41.289 42.059 -0.099 0.000 0.891 315 L HN 0.312 nan 8.230 nan 0.000 0.432 316 K N -0.185 120.172 120.400 -0.071 0.000 2.057 316 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 316 K C 2.095 178.678 176.600 -0.028 0.000 1.049 316 K CA 1.195 57.465 56.287 -0.028 0.000 0.931 316 K CB 0.101 32.606 32.500 0.008 0.000 0.714 316 K HN 0.233 nan 8.250 nan 0.000 0.440 317 E N 0.627 120.804 120.200 -0.040 0.000 2.110 317 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 317 E C 2.023 178.580 176.600 -0.072 0.000 0.988 317 E CA 0.955 57.330 56.400 -0.041 0.000 0.804 317 E CB -0.083 29.594 29.700 -0.038 0.000 0.745 317 E HN 0.425 nan 8.360 nan 0.000 0.458 318 I N 1.331 121.838 120.570 -0.104 0.000 2.394 318 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 318 I C 2.053 178.136 176.117 -0.056 0.000 1.136 318 I CA 0.810 62.050 61.300 -0.099 0.000 1.425 318 I CB -0.108 37.820 38.000 -0.120 0.000 1.079 318 I HN -0.047 nan 8.210 nan 0.000 0.425 319 E N 0.743 120.917 120.200 -0.044 0.000 2.338 319 E HA -0.129 4.220 4.350 -0.001 0.000 0.197 319 E C 0.870 177.460 176.600 -0.018 0.000 1.007 319 E CA 0.696 57.082 56.400 -0.024 0.000 0.849 319 E CB -0.318 29.371 29.700 -0.018 0.000 0.774 319 E HN 0.452 nan 8.360 nan 0.000 0.506 320 N N 0.274 118.961 118.700 -0.022 0.000 2.295 320 N HA 0.147 4.887 4.740 -0.001 0.000 0.221 320 N C 0.469 175.969 175.510 -0.017 0.000 1.129 320 N CA 0.032 53.073 53.050 -0.015 0.000 0.836 320 N CB 0.437 38.917 38.487 -0.011 0.000 1.040 320 N HN 0.173 nan 8.380 nan 0.000 0.494 321 I N 0.000 120.557 120.570 -0.022 0.000 2.984 321 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 321 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 321 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 321 I HN 0.000 nan 8.210 nan 0.000 0.494