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 1xml_1_A DATA FIRST_RESID 38 DATA SEQUENCE APVRLPFSGF RLQKVLRESA RDKIIFLHGK VNEXXXXXXX EDAVVILEKT DATA SEQUENCE PFQVEQVAQL LTGSPELQLQ FSNDIYSTYH LFPPRQLNDV KTTVVYPATE DATA SEQUENCE KHLQKYLRQD LRLIRETGDD YRNITLPHLE SQSLSIQWVY NILDKKAEAD DATA SEQUENCE RIVFENPDPS DGFVLIPDMK WNQQQLDDLY LIAICHRRGI RSLRDLTPEH DATA SEQUENCE LPLLRNILHQ GQEAILQRYR MKGDHLRVYL HYLPSYYHLH VHFTALGFXX DATA SEQUENCE XXXXXXRAHL LAEVIENLEC DPRHYQQRTM TFALRADDPL LKLLQEAQQ 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.566 177.584 -0.031 0.000 1.274 38 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 38 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 39 P HA 0.390 nan 4.420 nan 0.000 0.231 39 P C -0.191 177.081 177.300 -0.047 0.000 1.811 39 P CA -0.019 63.059 63.100 -0.037 0.000 1.051 39 P CB -0.152 31.529 31.700 -0.032 0.000 1.951 40 V N 3.220 123.102 119.914 -0.053 0.000 3.139 40 V HA 0.045 4.166 4.120 0.002 0.000 0.307 40 V C 1.280 177.322 176.094 -0.086 0.000 1.095 40 V CA 0.106 62.367 62.300 -0.066 0.000 1.160 40 V CB 0.346 32.129 31.823 -0.066 0.000 1.003 40 V HN 0.420 nan 8.190 nan 0.000 0.489 41 R N 2.001 122.438 120.500 -0.105 0.000 2.856 41 R HA 0.567 4.908 4.340 0.002 0.000 0.258 41 R C -0.729 175.439 176.300 -0.220 0.000 1.066 41 R CA -0.992 55.022 56.100 -0.143 0.000 1.045 41 R CB 1.163 31.390 30.300 -0.122 0.000 1.178 41 R HN 0.494 nan 8.270 nan 0.000 0.499 42 L N 2.826 123.853 121.223 -0.326 0.000 2.483 42 L HA 0.084 4.425 4.340 0.002 0.000 0.276 42 L C -0.878 175.629 176.870 -0.605 0.000 1.213 42 L CA -1.050 53.433 54.840 -0.595 0.000 0.843 42 L CB 0.307 41.797 42.059 -0.949 0.000 1.107 42 L HN 0.376 nan 8.230 nan 0.000 0.487 43 P HA -0.045 nan 4.420 nan 0.000 0.242 43 P C -0.492 176.549 177.300 -0.431 0.000 1.197 43 P CA 0.763 63.631 63.100 -0.386 0.000 0.765 43 P CB -0.066 31.531 31.700 -0.172 0.000 0.936 44 F N -1.269 118.464 119.950 -0.361 0.000 2.654 44 F HA 0.756 5.284 4.527 0.002 0.000 0.334 44 F C -0.335 175.370 175.800 -0.158 0.000 1.078 44 F CA -2.015 55.770 58.000 -0.359 0.000 0.986 44 F CB 0.425 39.087 39.000 -0.563 0.000 1.362 44 F HN -0.300 nan 8.300 nan 0.000 0.498 45 S N -0.688 115.166 115.700 0.256 0.000 2.521 45 S HA 0.766 5.237 4.470 0.002 0.000 0.295 45 S C -0.310 174.408 174.600 0.196 0.000 1.098 45 S CA -0.489 57.820 58.200 0.182 0.000 0.999 45 S CB 0.906 64.153 63.200 0.078 0.000 1.034 45 S HN 2.207 nan 8.310 nan 0.000 0.483 46 G N 0.960 109.872 108.800 0.188 0.000 3.391 46 G HA2 -0.089 3.872 3.960 0.002 0.000 0.675 46 G HA3 -0.089 3.872 3.960 0.002 0.000 0.675 46 G C -0.955 174.044 174.900 0.165 0.000 0.899 46 G CA -0.634 44.550 45.100 0.140 0.000 0.755 46 G HN 1.229 nan 8.290 nan 0.000 0.475 47 F N 4.718 124.675 119.950 0.012 0.000 2.434 47 F HA 0.608 5.137 4.527 0.003 0.000 0.367 47 F C 0.582 176.353 175.800 -0.047 0.000 1.093 47 F CA -1.156 56.816 58.000 -0.047 0.000 1.085 47 F CB 0.956 39.966 39.000 0.018 0.000 1.322 47 F HN 0.592 nan 8.300 nan 0.000 0.452 48 R N 6.331 126.577 120.500 -0.425 0.000 2.202 48 R HA 0.388 4.729 4.340 0.002 0.000 0.334 48 R C -1.028 174.914 176.300 -0.597 0.000 1.036 48 R CA -0.855 55.029 56.100 -0.360 0.000 0.878 48 R CB 0.812 30.971 30.300 -0.234 0.000 1.067 48 R HN 0.738 nan 8.270 nan 0.000 0.457 49 L N 4.221 125.201 121.223 -0.404 0.000 2.462 49 L HA 0.002 4.343 4.340 0.002 0.000 0.272 49 L C 0.645 177.360 176.870 -0.258 0.000 1.166 49 L CA 0.835 55.485 54.840 -0.317 0.000 0.880 49 L CB 1.107 43.134 42.059 -0.053 0.000 1.142 49 L HN 0.730 nan 8.230 nan 0.000 0.473 50 Q N 3.415 123.032 119.800 -0.305 0.000 2.402 50 Q HA 0.209 4.550 4.340 0.002 0.000 0.231 50 Q C -0.094 175.825 176.000 -0.134 0.000 0.888 50 Q CA 0.443 56.096 55.803 -0.249 0.000 0.938 50 Q CB 0.771 29.276 28.738 -0.388 0.000 1.086 50 Q HN 0.654 nan 8.270 nan 0.000 0.543 51 K N -0.211 120.143 120.400 -0.078 0.000 2.557 51 K HA 0.303 4.624 4.320 0.002 0.000 0.261 51 K C -1.485 175.177 176.600 0.103 0.000 0.932 51 K CA -0.315 55.994 56.287 0.036 0.000 0.829 51 K CB 2.330 34.885 32.500 0.093 0.000 1.358 51 K HN -0.245 nan 8.250 nan 0.000 0.430 52 V N 6.756 126.729 119.914 0.099 0.000 2.299 52 V HA 0.099 4.220 4.120 0.002 0.000 0.255 52 V C 1.478 177.654 176.094 0.136 0.000 1.100 52 V CA -0.188 62.188 62.300 0.127 0.000 0.938 52 V CB 0.188 32.071 31.823 0.100 0.000 1.139 52 V HN 0.805 nan 8.190 nan 0.000 0.490 53 L N 2.900 124.230 121.223 0.180 0.000 1.971 53 L HA -0.054 4.287 4.340 0.002 0.000 0.215 53 L C 1.424 178.352 176.870 0.097 0.000 1.072 53 L CA 1.688 56.620 54.840 0.153 0.000 0.758 53 L CB -0.131 42.051 42.059 0.204 0.000 0.889 53 L HN 0.547 nan 8.230 nan 0.000 0.433 54 R N -0.284 120.297 120.500 0.136 0.000 2.651 54 R HA 0.423 4.764 4.340 0.002 0.000 0.278 54 R C -1.366 175.069 176.300 0.226 0.000 1.010 54 R CA -0.441 55.696 56.100 0.061 0.000 0.896 54 R CB 2.265 32.404 30.300 -0.267 0.000 1.211 54 R HN 0.021 nan 8.270 nan 0.000 0.456 55 E N 1.385 121.676 120.200 0.152 0.000 2.343 55 E HA 0.302 4.653 4.350 0.002 0.000 0.278 55 E C -2.043 174.627 176.600 0.117 0.000 0.910 55 E CA -0.510 55.988 56.400 0.163 0.000 0.757 55 E CB 2.418 32.187 29.700 0.114 0.000 1.218 55 E HN 0.422 nan 8.360 nan 0.000 0.435 56 S N 2.034 117.806 115.700 0.119 0.000 2.736 56 S HA 0.530 5.001 4.470 0.002 0.000 0.285 56 S C 0.078 174.717 174.600 0.066 0.000 1.163 56 S CA 0.225 58.476 58.200 0.085 0.000 1.025 56 S CB 1.300 64.558 63.200 0.098 0.000 1.030 56 S HN 0.621 nan 8.310 nan 0.000 0.486 57 A N 4.852 127.702 122.820 0.050 0.000 1.968 57 A HA 0.055 4.376 4.320 0.002 0.000 0.217 57 A C 2.041 179.649 177.584 0.041 0.000 1.169 57 A CA 0.925 52.987 52.037 0.042 0.000 0.638 57 A CB -0.376 18.646 19.000 0.037 0.000 0.812 57 A HN 0.823 nan 8.150 nan 0.000 0.446 58 R N -0.294 120.231 120.500 0.040 0.000 2.073 58 R HA -0.165 4.176 4.340 0.002 0.000 0.234 58 R C 0.709 177.035 176.300 0.043 0.000 1.134 58 R CA 1.987 58.110 56.100 0.039 0.000 0.952 58 R CB -0.212 30.107 30.300 0.032 0.000 0.850 58 R HN 0.423 nan 8.270 nan 0.000 0.433 59 D N -0.317 120.112 120.400 0.049 0.000 2.350 59 D HA 0.041 4.682 4.640 0.002 0.000 0.213 59 D C -0.385 175.938 176.300 0.038 0.000 1.031 59 D CA 0.286 54.317 54.000 0.051 0.000 0.861 59 D CB 0.394 41.237 40.800 0.071 0.000 0.926 59 D HN 0.006 nan 8.370 nan 0.000 0.520 60 K N -0.055 120.365 120.400 0.034 0.000 3.244 60 K HA -0.168 4.153 4.320 0.002 0.000 0.270 60 K C -0.888 175.708 176.600 -0.007 0.000 1.016 60 K CA 0.515 56.809 56.287 0.011 0.000 0.754 60 K CB -1.628 30.869 32.500 -0.006 0.000 1.326 60 K HN 0.297 nan 8.250 nan 0.000 0.465 61 I N -0.199 120.382 120.570 0.019 0.000 2.865 61 I HA 0.607 4.778 4.170 0.002 0.000 0.302 61 I C -0.470 175.661 176.117 0.023 0.000 1.140 61 I CA -1.272 60.013 61.300 -0.025 0.000 1.021 61 I CB 2.263 40.268 38.000 0.009 0.000 1.233 61 I HN 0.123 nan 8.210 nan 0.000 0.427 62 I N 3.136 123.651 120.570 -0.091 0.000 2.722 62 I HA 0.489 4.660 4.170 0.002 0.000 0.295 62 I C -1.789 174.249 176.117 -0.132 0.000 1.161 62 I CA -0.422 60.898 61.300 0.033 0.000 1.032 62 I CB 2.285 40.304 38.000 0.031 0.000 1.244 62 I HN 0.337 nan 8.210 nan 0.000 0.421 63 F N 7.087 127.046 119.950 0.014 0.000 2.449 63 F HA 0.553 5.082 4.527 0.002 0.000 0.342 63 F C -0.608 175.228 175.800 0.061 0.000 1.127 63 F CA -0.532 57.468 58.000 -0.001 0.000 0.975 63 F CB 1.483 40.488 39.000 0.009 0.000 1.146 63 F HN 0.055 nan 8.300 nan 0.000 0.444 64 L N 3.461 124.807 121.223 0.206 0.000 2.329 64 L HA 0.483 4.824 4.340 0.002 0.000 0.279 64 L C -0.506 176.589 176.870 0.375 0.000 1.014 64 L CA -0.757 54.251 54.840 0.279 0.000 0.814 64 L CB 2.142 44.376 42.059 0.291 0.000 1.257 64 L HN 0.655 nan 8.230 nan 0.000 0.424 65 H N 1.658 120.855 119.070 0.213 0.000 2.481 65 H HA 0.652 5.209 4.556 0.001 0.000 0.333 65 H C -0.765 174.553 175.328 -0.016 0.000 1.066 65 H CA -0.601 55.530 56.048 0.139 0.000 1.209 65 H CB 1.831 31.646 29.762 0.089 0.000 1.445 65 H HN 0.755 nan 8.280 nan 0.000 0.488 66 G N 4.117 112.866 108.800 -0.085 0.000 2.659 66 G HA2 0.215 4.176 3.960 0.002 0.000 0.296 66 G HA3 0.215 4.176 3.960 0.002 0.000 0.296 66 G C -1.326 173.244 174.900 -0.550 0.000 1.369 66 G CA -0.807 43.789 45.100 -0.840 0.000 0.937 66 G HN 0.440 nan 8.290 nan 0.000 0.485 67 K N 0.352 120.417 120.400 -0.558 0.000 2.205 67 K HA 0.563 4.884 4.320 0.002 0.000 0.279 67 K C 0.032 176.440 176.600 -0.320 0.000 1.027 67 K CA -0.305 55.788 56.287 -0.324 0.000 0.932 67 K CB 1.601 33.954 32.500 -0.246 0.000 1.032 67 K HN 0.696 nan 8.250 nan 0.000 0.466 68 V N -0.507 119.278 119.914 -0.215 0.000 3.078 68 V HA 0.439 4.560 4.120 0.002 0.000 0.311 68 V C -0.081 175.989 176.094 -0.041 0.000 1.138 68 V CA -1.005 61.181 62.300 -0.190 0.000 1.007 68 V CB 1.853 33.377 31.823 -0.498 0.000 1.045 68 V HN 0.832 nan 8.190 nan 0.000 0.432 69 N N 0.436 119.143 118.700 0.012 0.000 2.725 69 N HA -0.206 4.535 4.740 0.002 0.000 0.249 69 N C 0.113 175.642 175.510 0.031 0.000 1.103 69 N CA 1.655 54.736 53.050 0.051 0.000 0.707 69 N CB -0.949 37.601 38.487 0.105 0.000 1.043 69 N HN 1.179 nan 8.380 nan 0.000 0.553 79 D N 0.459 120.923 120.400 0.107 0.000 2.283 79 D HA 0.604 5.245 4.640 0.002 0.000 0.248 79 D C -0.764 175.637 176.300 0.168 0.000 1.072 79 D CA -0.125 53.971 54.000 0.161 0.000 0.929 79 D CB 1.680 42.588 40.800 0.180 0.000 1.182 79 D HN 0.421 nan 8.370 nan 0.000 0.433 80 A N 0.952 123.888 122.820 0.192 0.000 2.547 80 A HA 0.492 4.813 4.320 0.002 0.000 0.297 80 A C -1.165 176.585 177.584 0.276 0.000 1.056 80 A CA -0.703 51.456 52.037 0.202 0.000 0.688 80 A CB 1.454 20.441 19.000 -0.021 0.000 1.282 80 A HN 0.268 nan 8.150 nan 0.000 0.400 81 V N 2.035 122.080 119.914 0.219 0.000 2.384 81 V HA 0.560 4.681 4.120 0.002 0.000 0.287 81 V C -0.316 175.843 176.094 0.109 0.000 1.020 81 V CA -0.552 61.857 62.300 0.181 0.000 0.850 81 V CB 1.324 33.222 31.823 0.126 0.000 0.987 81 V HN 0.679 nan 8.190 nan 0.000 0.436 82 V N 6.379 126.334 119.914 0.068 0.000 2.495 82 V HA 0.562 4.683 4.120 0.002 0.000 0.298 82 V C -0.314 175.683 176.094 -0.162 0.000 1.031 82 V CA -0.446 61.806 62.300 -0.080 0.000 0.871 82 V CB 1.875 33.546 31.823 -0.254 0.000 0.988 82 V HN 0.714 nan 8.190 nan 0.000 0.432 83 I N 5.838 126.256 120.570 -0.254 0.000 2.410 83 I HA 0.466 4.637 4.170 0.002 0.000 0.286 83 I C -1.131 174.778 176.117 -0.345 0.000 1.009 83 I CA -0.416 60.621 61.300 -0.439 0.000 1.111 83 I CB 1.723 39.358 38.000 -0.608 0.000 1.262 83 I HN 0.364 nan 8.210 nan 0.000 0.443 84 L N 6.469 127.499 121.223 -0.321 0.000 2.322 84 L HA 0.541 4.882 4.340 0.002 0.000 0.281 84 L C -0.193 176.543 176.870 -0.223 0.000 1.014 84 L CA -0.219 54.486 54.840 -0.225 0.000 0.815 84 L CB 1.595 43.556 42.059 -0.162 0.000 1.247 84 L HN 0.545 nan 8.230 nan 0.000 0.421 85 E N 3.241 123.336 120.200 -0.175 0.000 2.246 85 E HA 0.352 4.703 4.350 0.002 0.000 0.266 85 E C -1.020 175.515 176.600 -0.109 0.000 0.880 85 E CA -0.900 55.419 56.400 -0.136 0.000 0.762 85 E CB 1.240 30.864 29.700 -0.126 0.000 1.180 85 E HN 0.275 nan 8.360 nan 0.000 0.416 86 K N 2.153 122.494 120.400 -0.098 0.000 2.414 86 K HA 0.111 4.432 4.320 0.002 0.000 0.272 86 K C 0.122 176.645 176.600 -0.127 0.000 0.993 86 K CA 0.050 56.267 56.287 -0.116 0.000 0.964 86 K CB 0.763 33.193 32.500 -0.116 0.000 0.925 86 K HN 0.693 nan 8.250 nan 0.000 0.487 87 T N -0.156 114.298 114.554 -0.165 0.000 2.922 87 T HA 0.435 4.786 4.350 0.002 0.000 0.285 87 T C -2.206 172.357 174.700 -0.228 0.000 1.005 87 T CA -1.815 60.191 62.100 -0.157 0.000 1.061 87 T CB 0.749 69.535 68.868 -0.137 0.000 1.007 87 T HN 0.225 nan 8.240 nan 0.000 0.502 88 P HA 0.267 nan 4.420 nan 0.000 0.269 88 P C -0.589 176.623 177.300 -0.145 0.000 1.215 88 P CA -0.521 62.517 63.100 -0.104 0.000 0.780 88 P CB 0.132 31.834 31.700 0.003 0.000 0.898 89 F N 0.440 120.392 119.950 0.003 0.000 2.459 89 F HA 0.145 4.671 4.527 -0.002 0.000 0.346 89 F C 1.288 177.089 175.800 0.002 0.000 1.128 89 F CA 0.327 58.327 58.000 -0.000 0.000 1.268 89 F CB 0.357 39.356 39.000 -0.001 0.000 1.161 89 F HN 0.225 nan 8.300 nan 0.000 0.583 90 Q N 1.250 121.163 119.800 0.188 0.000 2.271 90 Q HA 0.327 4.668 4.340 0.002 0.000 0.258 90 Q C 0.583 176.649 176.000 0.110 0.000 0.936 90 Q CA -0.591 55.279 55.803 0.112 0.000 0.909 90 Q CB 1.922 30.699 28.738 0.064 0.000 1.253 90 Q HN 0.530 nan 8.270 nan 0.000 0.440 91 V N 1.514 121.472 119.914 0.073 0.000 2.427 91 V HA -0.234 3.887 4.120 0.002 0.000 0.248 91 V C 1.658 177.771 176.094 0.031 0.000 1.051 91 V CA 1.558 63.884 62.300 0.043 0.000 1.048 91 V CB -0.404 31.435 31.823 0.027 0.000 0.666 91 V HN 0.750 nan 8.190 nan 0.000 0.456 92 E N 1.334 121.553 120.200 0.031 0.000 2.058 92 E HA -0.278 4.073 4.350 0.002 0.000 0.194 92 E C 2.297 178.911 176.600 0.024 0.000 0.997 92 E CA 1.942 58.355 56.400 0.022 0.000 0.801 92 E CB -0.477 29.235 29.700 0.020 0.000 0.746 92 E HN 0.918 nan 8.360 nan 0.000 0.450 93 Q N 0.640 120.463 119.800 0.038 0.000 2.167 93 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 93 Q C 2.190 178.217 176.000 0.045 0.000 0.970 93 Q CA 1.178 57.006 55.803 0.042 0.000 0.855 93 Q CB -0.780 27.989 28.738 0.053 0.000 0.911 93 Q HN 0.054 nan 8.270 nan 0.000 0.438 94 V N 1.380 121.325 119.914 0.053 0.000 2.307 94 V HA -0.248 3.873 4.120 0.002 0.000 0.245 94 V C 2.470 178.556 176.094 -0.012 0.000 1.045 94 V CA 1.835 64.148 62.300 0.022 0.000 1.024 94 V CB -1.186 30.622 31.823 -0.026 0.000 0.651 94 V HN 0.576 nan 8.190 nan 0.000 0.449 95 A N -0.701 122.112 122.820 -0.012 0.000 1.933 95 A HA -0.299 4.022 4.320 0.002 0.000 0.218 95 A C 2.205 179.780 177.584 -0.014 0.000 1.175 95 A CA 2.099 54.124 52.037 -0.020 0.000 0.628 95 A CB -0.520 18.471 19.000 -0.015 0.000 0.814 95 A HN 0.592 nan 8.150 nan 0.000 0.444 96 Q N -0.896 118.902 119.800 -0.004 0.000 2.084 96 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 96 Q C 1.909 177.906 176.000 -0.004 0.000 0.978 96 Q CA 1.750 57.552 55.803 -0.002 0.000 0.844 96 Q CB -0.280 28.461 28.738 0.006 0.000 0.898 96 Q HN 0.560 nan 8.270 nan 0.000 0.426 97 L N -0.265 120.957 121.223 -0.001 0.000 2.109 97 L HA -0.047 4.294 4.340 0.002 0.000 0.207 97 L C 1.772 178.630 176.870 -0.020 0.000 1.086 97 L CA 1.540 56.379 54.840 -0.002 0.000 0.760 97 L CB -0.217 41.849 42.059 0.012 0.000 0.910 97 L HN 0.318 nan 8.230 nan 0.000 0.437 98 L N -1.482 119.721 121.223 -0.032 0.000 2.217 98 L HA -0.104 4.236 4.340 0.002 0.000 0.211 98 L C 2.343 179.186 176.870 -0.046 0.000 1.107 98 L CA 1.219 56.028 54.840 -0.052 0.000 0.783 98 L CB -0.770 41.251 42.059 -0.064 0.000 0.919 98 L HN 0.260 nan 8.230 nan 0.000 0.442 99 T N -0.474 114.060 114.554 -0.033 0.000 2.995 99 T HA 0.031 4.382 4.350 0.002 0.000 0.269 99 T C 1.185 175.871 174.700 -0.025 0.000 1.091 99 T CA 0.858 62.941 62.100 -0.028 0.000 1.128 99 T CB -0.075 68.780 68.868 -0.021 0.000 0.891 99 T HN 0.481 nan 8.240 nan 0.000 0.492 100 G N 0.137 108.923 108.800 -0.023 0.000 2.928 100 G HA2 0.371 4.332 3.960 0.002 0.000 0.163 100 G HA3 0.371 4.332 3.960 0.002 0.000 0.163 100 G C -0.550 174.334 174.900 -0.026 0.000 1.573 100 G CA -0.328 44.760 45.100 -0.020 0.000 1.084 100 G HN 0.330 nan 8.290 nan 0.000 0.569 101 S N 1.982 117.669 115.700 -0.022 0.000 2.399 101 S HA 0.454 4.925 4.470 0.002 0.000 0.215 101 S C -2.491 172.095 174.600 -0.023 0.000 1.456 101 S CA -0.674 57.510 58.200 -0.027 0.000 1.199 101 S CB 1.380 64.568 63.200 -0.020 0.000 1.063 101 S HN 0.417 nan 8.310 nan 0.000 0.476 102 P HA 0.218 nan 4.420 nan 0.000 0.274 102 P C -0.347 176.951 177.300 -0.003 0.000 1.237 102 P CA -0.489 62.600 63.100 -0.018 0.000 0.793 102 P CB 0.543 32.218 31.700 -0.043 0.000 0.977 103 E N 1.226 121.454 120.200 0.047 0.000 2.129 103 E HA 0.335 4.686 4.350 0.002 0.000 0.283 103 E C -0.878 175.811 176.600 0.149 0.000 1.080 103 E CA -0.473 55.979 56.400 0.086 0.000 0.867 103 E CB -0.172 29.598 29.700 0.116 0.000 1.056 103 E HN 0.311 nan 8.360 nan 0.000 0.404 104 L N 1.511 122.796 121.223 0.103 0.000 2.393 104 L HA 0.551 4.892 4.340 0.002 0.000 0.260 104 L C -0.950 176.043 176.870 0.205 0.000 1.002 104 L CA -0.928 53.996 54.840 0.140 0.000 0.818 104 L CB 1.841 43.841 42.059 -0.099 0.000 1.369 104 L HN 0.288 nan 8.230 nan 0.000 0.412 105 Q N 1.908 121.897 119.800 0.316 0.000 2.290 105 Q HA 0.426 4.767 4.340 0.002 0.000 0.269 105 Q C -1.675 174.490 176.000 0.275 0.000 1.016 105 Q CA -0.842 55.137 55.803 0.294 0.000 0.754 105 Q CB 2.451 31.400 28.738 0.351 0.000 1.247 105 Q HN 0.884 nan 8.270 nan 0.000 0.451 106 L N 4.097 125.453 121.223 0.222 0.000 2.433 106 L HA 0.037 4.378 4.340 0.002 0.000 0.275 106 L C 1.171 177.993 176.870 -0.081 0.000 1.128 106 L CA 0.766 55.591 54.840 -0.025 0.000 0.875 106 L CB 0.983 43.010 42.059 -0.055 0.000 1.171 106 L HN 0.777 nan 8.230 nan 0.000 0.463 107 Q N 5.490 125.155 119.800 -0.225 0.000 1.941 107 Q HA 0.066 4.407 4.340 0.002 0.000 0.201 107 Q C -0.333 175.693 176.000 0.043 0.000 0.982 107 Q CA 1.965 57.709 55.803 -0.097 0.000 0.839 107 Q CB 0.116 28.746 28.738 -0.179 0.000 0.904 107 Q HN 0.640 nan 8.270 nan 0.000 0.427 108 F N -1.509 118.331 119.950 -0.183 0.000 2.668 108 F HA 0.664 5.193 4.527 0.003 0.000 0.309 108 F C -1.413 174.289 175.800 -0.163 0.000 1.117 108 F CA -0.782 57.138 58.000 -0.134 0.000 0.951 108 F CB 1.139 40.089 39.000 -0.083 0.000 1.323 108 F HN -0.007 nan 8.300 nan 0.000 0.451 109 S N 1.374 117.118 115.700 0.074 0.000 2.521 109 S HA 0.731 5.202 4.470 0.002 0.000 0.295 109 S C -1.729 172.977 174.600 0.177 0.000 1.098 109 S CA -0.693 57.505 58.200 -0.003 0.000 0.999 109 S CB 1.375 64.552 63.200 -0.037 0.000 1.034 109 S HN 0.914 nan 8.310 nan 0.000 0.483 110 N N 2.244 121.040 118.700 0.160 0.000 2.682 110 N HA 0.376 5.117 4.740 0.002 0.000 0.252 110 N C -0.294 175.289 175.510 0.122 0.000 1.081 110 N CA -0.581 52.554 53.050 0.141 0.000 0.844 110 N CB 0.730 39.301 38.487 0.140 0.000 1.167 110 N HN 0.572 nan 8.380 nan 0.000 0.523 111 D N 0.485 120.936 120.400 0.084 0.000 4.334 111 D HA -0.320 4.321 4.640 0.002 0.000 0.183 111 D C 1.299 177.645 176.300 0.078 0.000 0.667 111 D CA 2.690 56.733 54.000 0.073 0.000 1.106 111 D CB -0.772 40.070 40.800 0.069 0.000 0.544 111 D HN 0.587 nan 8.370 nan 0.000 0.458 112 I N -1.928 118.707 120.570 0.108 0.000 2.617 112 I HA -0.037 4.133 4.170 0.002 0.000 0.256 112 I C 0.911 177.036 176.117 0.013 0.000 1.167 112 I CA 0.682 62.016 61.300 0.056 0.000 1.469 112 I CB -0.271 37.755 38.000 0.043 0.000 1.098 112 I HN 0.056 nan 8.210 nan 0.000 0.436 113 Y N 2.684 122.968 120.300 -0.027 0.000 2.299 113 Y HA 0.462 5.013 4.550 0.003 0.000 0.326 113 Y C 0.558 176.375 175.900 -0.138 0.000 1.164 113 Y CA -0.394 57.667 58.100 -0.064 0.000 1.234 113 Y CB 1.303 39.736 38.460 -0.045 0.000 1.219 113 Y HN 0.215 nan 8.280 nan 0.000 0.497 114 S N 0.463 116.103 115.700 -0.101 0.000 2.533 114 S HA 0.716 5.187 4.470 0.002 0.000 0.271 114 S C -1.066 173.208 174.600 -0.543 0.000 1.143 114 S CA -0.941 57.039 58.200 -0.366 0.000 0.891 114 S CB 1.727 64.732 63.200 -0.325 0.000 1.105 114 S HN 0.444 nan 8.310 nan 0.000 0.468 115 T N 2.794 116.824 114.554 -0.874 0.000 2.841 115 T HA 0.693 5.044 4.350 0.002 0.000 0.283 115 T C -1.566 172.672 174.700 -0.769 0.000 1.000 115 T CA -0.298 61.371 62.100 -0.718 0.000 0.977 115 T CB 0.574 68.928 68.868 -0.857 0.000 0.979 115 T HN 0.625 nan 8.240 nan 0.000 0.446 116 Y N 0.340 120.476 120.300 -0.275 0.000 2.581 116 Y HA 0.449 5.001 4.550 0.003 0.000 0.345 116 Y C 0.256 175.983 175.900 -0.288 0.000 1.036 116 Y CA -1.374 56.578 58.100 -0.247 0.000 1.042 116 Y CB 1.380 39.773 38.460 -0.112 0.000 1.289 116 Y HN 0.561 nan 8.280 nan 0.000 0.471 117 H N 2.327 121.507 119.070 0.182 0.000 2.517 117 H HA 0.350 4.906 4.556 0.001 0.000 0.317 117 H C -1.089 174.262 175.328 0.038 0.000 1.080 117 H CA -0.600 55.473 56.048 0.042 0.000 1.301 117 H CB 1.754 31.561 29.762 0.074 0.000 1.425 117 H HN 0.382 nan 8.280 nan 0.000 0.471 118 L N 4.001 125.217 121.223 -0.012 0.000 2.307 118 L HA 0.378 4.719 4.340 0.002 0.000 0.284 118 L C -1.371 175.384 176.870 -0.192 0.000 1.023 118 L CA -0.518 54.324 54.840 0.002 0.000 0.810 118 L CB 0.454 42.513 42.059 0.000 0.000 1.231 118 L HN 0.297 nan 8.230 nan 0.000 0.423 119 F N 6.475 126.464 119.950 0.065 0.000 2.311 119 F HA 0.538 5.065 4.527 0.001 0.000 0.371 119 F C -1.942 173.878 175.800 0.034 0.000 1.083 119 F CA -1.887 56.142 58.000 0.048 0.000 1.113 119 F CB 0.522 39.545 39.000 0.038 0.000 1.349 119 F HN 0.432 nan 8.300 nan 0.000 0.470 120 P HA 0.265 nan 4.420 nan 0.000 0.276 120 P C -2.480 174.872 177.300 0.086 0.000 1.261 120 P CA -1.475 61.681 63.100 0.094 0.000 0.800 120 P CB 0.036 31.782 31.700 0.077 0.000 1.066 121 P HA 0.184 nan 4.420 nan 0.000 0.273 121 P C 0.923 178.244 177.300 0.034 0.000 1.250 121 P CA -0.177 62.950 63.100 0.044 0.000 0.793 121 P CB 0.813 32.531 31.700 0.031 0.000 1.011 122 R N -0.132 120.382 120.500 0.023 0.000 2.140 122 R HA -0.236 4.105 4.340 0.002 0.000 0.250 122 R C 2.314 178.615 176.300 0.002 0.000 1.150 122 R CA 1.799 57.905 56.100 0.011 0.000 0.966 122 R CB -0.470 29.832 30.300 0.004 0.000 0.869 122 R HN 0.589 nan 8.270 nan 0.000 0.445 123 Q N 0.554 120.357 119.800 0.006 0.000 2.135 123 Q HA -0.177 4.164 4.340 0.002 0.000 0.204 123 Q C 1.585 177.582 176.000 -0.005 0.000 0.981 123 Q CA 1.440 57.244 55.803 0.001 0.000 0.856 123 Q CB 0.109 28.852 28.738 0.008 0.000 0.902 123 Q HN 0.257 nan 8.270 nan 0.000 0.425 124 L N 0.866 122.091 121.223 0.004 0.000 2.558 124 L HA 0.008 4.349 4.340 0.002 0.000 0.225 124 L C 1.080 177.914 176.870 -0.060 0.000 1.128 124 L CA 0.512 55.346 54.840 -0.009 0.000 0.868 124 L CB -0.088 42.002 42.059 0.050 0.000 1.006 124 L HN 0.044 nan 8.230 nan 0.000 0.454 125 N N -0.835 117.840 118.700 -0.042 0.000 2.336 125 N HA -0.020 4.721 4.740 0.002 0.000 0.189 125 N C 0.206 175.675 175.510 -0.068 0.000 1.113 125 N CA 0.050 53.069 53.050 -0.052 0.000 0.858 125 N CB -0.168 38.308 38.487 -0.018 0.000 0.970 125 N HN 0.217 nan 8.380 nan 0.000 0.471 126 D N 0.829 121.186 120.400 -0.073 0.000 2.487 126 D HA -0.008 4.633 4.640 0.002 0.000 0.243 126 D C -0.587 175.660 176.300 -0.088 0.000 1.154 126 D CA 0.354 54.311 54.000 -0.071 0.000 0.876 126 D CB 0.791 41.553 40.800 -0.063 0.000 1.161 126 D HN -0.222 nan 8.370 nan 0.000 0.478 127 V N 5.820 125.685 119.914 -0.082 0.000 2.378 127 V HA 0.174 4.294 4.120 0.002 0.000 0.288 127 V C 0.352 176.392 176.094 -0.090 0.000 1.016 127 V CA -0.960 61.285 62.300 -0.091 0.000 0.840 127 V CB 1.509 33.278 31.823 -0.090 0.000 0.994 127 V HN 0.452 nan 8.190 nan 0.000 0.431 128 K N 3.226 123.571 120.400 -0.091 0.000 2.412 128 K HA 0.287 4.607 4.320 0.002 0.000 0.284 128 K C -0.149 176.384 176.600 -0.110 0.000 1.046 128 K CA 0.147 56.382 56.287 -0.087 0.000 0.999 128 K CB 0.537 32.993 32.500 -0.074 0.000 0.941 128 K HN 0.617 nan 8.250 nan 0.000 0.474 129 T N 2.398 116.890 114.554 -0.104 0.000 2.847 129 T HA 0.189 4.540 4.350 0.002 0.000 0.291 129 T C -0.434 174.202 174.700 -0.106 0.000 0.998 129 T CA -0.595 61.431 62.100 -0.123 0.000 0.967 129 T CB 1.318 70.116 68.868 -0.117 0.000 0.954 129 T HN 0.335 nan 8.240 nan 0.000 0.441 130 T N 3.115 117.595 114.554 -0.124 0.000 2.771 130 T HA 0.562 4.913 4.350 0.002 0.000 0.281 130 T C -0.123 174.536 174.700 -0.069 0.000 0.982 130 T CA -0.520 61.529 62.100 -0.085 0.000 0.978 130 T CB 1.097 69.912 68.868 -0.088 0.000 0.930 130 T HN 0.320 nan 8.240 nan 0.000 0.447 131 V N 4.006 123.915 119.914 -0.009 0.000 2.495 131 V HA 0.488 4.609 4.120 0.002 0.000 0.298 131 V C -0.330 175.835 176.094 0.117 0.000 1.031 131 V CA -0.759 61.580 62.300 0.065 0.000 0.871 131 V CB 1.970 33.832 31.823 0.064 0.000 0.988 131 V HN 0.705 nan 8.190 nan 0.000 0.432 132 V N 5.845 125.855 119.914 0.160 0.000 2.305 132 V HA 0.453 4.574 4.120 0.002 0.000 0.275 132 V C -1.053 175.159 176.094 0.196 0.000 1.020 132 V CA -0.600 61.782 62.300 0.136 0.000 0.811 132 V CB 0.772 32.669 31.823 0.122 0.000 1.031 132 V HN 0.806 nan 8.190 nan 0.000 0.439 133 Y N 6.494 126.837 120.300 0.072 0.000 2.433 133 Y HA 0.795 5.346 4.550 0.001 0.000 0.337 133 Y C -2.614 173.316 175.900 0.051 0.000 1.026 133 Y CA -2.182 55.981 58.100 0.104 0.000 1.037 133 Y CB 2.223 40.869 38.460 0.310 0.000 1.245 133 Y HN 0.555 nan 8.280 nan 0.000 0.443 134 P HA 0.543 nan 4.420 nan 0.000 0.279 134 P C -1.264 175.879 177.300 -0.262 0.000 1.239 134 P CA -0.430 62.332 63.100 -0.564 0.000 0.789 134 P CB 1.282 32.654 31.700 -0.547 0.000 0.933 135 A N 1.913 124.655 122.820 -0.129 0.000 2.309 135 A HA 0.597 4.918 4.320 0.002 0.000 0.298 135 A C 0.607 178.150 177.584 -0.068 0.000 1.165 135 A CA -0.266 51.676 52.037 -0.159 0.000 0.821 135 A CB 0.023 19.010 19.000 -0.023 0.000 1.102 135 A HN 0.665 nan 8.150 nan 0.000 0.500 136 T N -0.808 113.758 114.554 0.020 0.000 2.910 136 T HA 0.432 4.783 4.350 0.002 0.000 0.279 136 T C 0.848 175.615 174.700 0.111 0.000 0.989 136 T CA -0.010 62.151 62.100 0.102 0.000 0.968 136 T CB 0.983 69.947 68.868 0.160 0.000 1.135 136 T HN 0.525 nan 8.240 nan 0.000 0.562 137 E N 0.328 120.566 120.200 0.064 0.000 2.153 137 E HA -0.100 4.251 4.350 0.002 0.000 0.194 137 E C 1.848 178.460 176.600 0.021 0.000 0.988 137 E CA 1.539 57.958 56.400 0.032 0.000 0.811 137 E CB -0.346 29.367 29.700 0.022 0.000 0.746 137 E HN 0.677 nan 8.360 nan 0.000 0.466 138 K N -1.124 119.289 120.400 0.023 0.000 2.097 138 K HA -0.113 4.208 4.320 0.002 0.000 0.205 138 K C 2.102 178.633 176.600 -0.115 0.000 1.050 138 K CA 1.358 57.608 56.287 -0.062 0.000 0.938 138 K CB -0.254 32.182 32.500 -0.107 0.000 0.718 138 K HN 0.310 nan 8.250 nan 0.000 0.442 139 H N 0.702 119.752 119.070 -0.034 0.000 2.387 139 H HA -0.049 4.507 4.556 0.001 0.000 0.299 139 H C 1.885 177.225 175.328 0.021 0.000 1.090 139 H CA 1.229 57.275 56.048 -0.004 0.000 1.332 139 H CB -0.070 29.744 29.762 0.087 0.000 1.386 139 H HN 0.046 nan 8.280 nan 0.000 0.516 140 L N -0.134 121.142 121.223 0.089 0.000 2.109 140 L HA -0.136 4.205 4.340 0.002 0.000 0.207 140 L C 1.831 178.706 176.870 0.009 0.000 1.086 140 L CA 0.829 55.674 54.840 0.008 0.000 0.760 140 L CB -0.230 41.748 42.059 -0.135 0.000 0.910 140 L HN 0.284 nan 8.230 nan 0.000 0.437 141 Q N 0.284 120.068 119.800 -0.026 0.000 2.432 141 Q HA -0.118 4.223 4.340 0.002 0.000 0.205 141 Q C 1.903 177.847 176.000 -0.094 0.000 0.945 141 Q CA 0.745 56.522 55.803 -0.043 0.000 0.924 141 Q CB -0.014 28.701 28.738 -0.039 0.000 1.016 141 Q HN 0.384 nan 8.270 nan 0.000 0.503 142 K N -0.052 120.248 120.400 -0.166 0.000 2.116 142 K HA -0.075 4.246 4.320 0.002 0.000 0.203 142 K C 1.210 177.588 176.600 -0.371 0.000 1.052 142 K CA 1.204 57.297 56.287 -0.323 0.000 0.952 142 K CB -0.143 32.053 32.500 -0.507 0.000 0.729 142 K HN 0.136 nan 8.250 nan 0.000 0.446 143 Y N -0.076 120.195 120.300 -0.048 0.000 2.510 143 Y HA 0.191 4.742 4.550 0.002 0.000 0.273 143 Y C 0.357 176.143 175.900 -0.190 0.000 1.119 143 Y CA -0.909 57.119 58.100 -0.120 0.000 1.286 143 Y CB 0.325 38.821 38.460 0.060 0.000 1.061 143 Y HN -0.017 nan 8.280 nan 0.000 0.542 144 L N 1.889 123.128 121.223 0.025 0.000 2.559 144 L HA -0.021 4.320 4.340 0.002 0.000 0.282 144 L C 0.614 177.447 176.870 -0.061 0.000 1.232 144 L CA -0.168 54.670 54.840 -0.003 0.000 0.885 144 L CB 0.278 42.341 42.059 0.008 0.000 1.131 144 L HN 0.095 nan 8.230 nan 0.000 0.498 145 R N 3.636 124.103 120.500 -0.056 0.000 2.537 145 R HA 0.004 4.345 4.340 0.002 0.000 0.281 145 R C -0.381 175.888 176.300 -0.052 0.000 0.988 145 R CA 0.274 56.334 56.100 -0.068 0.000 1.077 145 R CB 0.177 30.455 30.300 -0.036 0.000 0.932 145 R HN 0.595 nan 8.270 nan 0.000 0.409 146 Q N 2.480 122.244 119.800 -0.060 0.000 2.300 146 Q HA -0.036 4.305 4.340 0.002 0.000 0.280 146 Q C -0.704 175.277 176.000 -0.031 0.000 1.033 146 Q CA 0.589 56.364 55.803 -0.046 0.000 0.903 146 Q CB 0.855 29.564 28.738 -0.048 0.000 1.195 146 Q HN 0.527 nan 8.270 nan 0.000 0.386 147 D N 3.435 123.821 120.400 -0.023 0.000 2.473 147 D HA 0.319 4.960 4.640 0.002 0.000 0.226 147 D C -0.929 175.362 176.300 -0.016 0.000 1.089 147 D CA -0.264 53.726 54.000 -0.017 0.000 0.883 147 D CB 0.148 40.941 40.800 -0.012 0.000 1.029 147 D HN 0.315 nan 8.370 nan 0.000 0.517 148 L N 3.478 124.690 121.223 -0.018 0.000 2.344 148 L HA 0.640 4.981 4.340 0.002 0.000 0.272 148 L C 0.329 177.188 176.870 -0.018 0.000 1.035 148 L CA -1.051 53.779 54.840 -0.015 0.000 0.807 148 L CB 1.310 43.358 42.059 -0.018 0.000 1.237 148 L HN 0.169 nan 8.230 nan 0.000 0.442 149 R N 2.330 122.818 120.500 -0.019 0.000 2.575 149 R HA 0.498 4.839 4.340 0.002 0.000 0.293 149 R C -1.199 175.070 176.300 -0.052 0.000 0.983 149 R CA -1.033 55.047 56.100 -0.033 0.000 0.887 149 R CB 1.900 32.181 30.300 -0.033 0.000 1.184 149 R HN 0.314 nan 8.270 nan 0.000 0.445 150 L N 2.868 124.052 121.223 -0.066 0.000 2.380 150 L HA 0.472 4.813 4.340 0.002 0.000 0.273 150 L C 0.063 176.840 176.870 -0.155 0.000 1.138 150 L CA -0.014 54.765 54.840 -0.102 0.000 0.832 150 L CB 0.573 42.586 42.059 -0.076 0.000 1.124 150 L HN 0.641 nan 8.230 nan 0.000 0.454 151 I N 3.524 123.923 120.570 -0.285 0.000 2.828 151 I HA 0.481 4.652 4.170 0.002 0.000 0.302 151 I C -0.851 175.026 176.117 -0.399 0.000 1.101 151 I CA -0.711 60.390 61.300 -0.331 0.000 1.031 151 I CB 1.456 39.230 38.000 -0.377 0.000 1.231 151 I HN 0.516 nan 8.210 nan 0.000 0.427 152 R N 5.386 125.750 120.500 -0.227 0.000 2.288 152 R HA 0.285 4.626 4.340 0.002 0.000 0.326 152 R C -0.940 175.323 176.300 -0.062 0.000 0.959 152 R CA -0.581 55.441 56.100 -0.131 0.000 0.834 152 R CB 1.420 31.684 30.300 -0.061 0.000 1.157 152 R HN 0.534 nan 8.270 nan 0.000 0.470 153 E N 3.577 123.790 120.200 0.021 0.000 2.081 153 E HA 0.081 4.432 4.350 0.002 0.000 0.281 153 E C -0.244 176.453 176.600 0.162 0.000 0.986 153 E CA -0.363 56.136 56.400 0.166 0.000 0.796 153 E CB 0.980 30.945 29.700 0.442 0.000 1.085 153 E HN 0.542 nan 8.360 nan 0.000 0.398 154 T N 1.113 115.732 114.554 0.109 0.000 2.766 154 T HA 0.188 4.539 4.350 0.002 0.000 0.295 154 T C 1.419 176.190 174.700 0.119 0.000 1.024 154 T CA -0.161 61.987 62.100 0.080 0.000 1.018 154 T CB 1.337 70.234 68.868 0.048 0.000 1.002 154 T HN 0.475 nan 8.240 nan 0.000 0.532 155 G N 0.426 109.272 108.800 0.078 0.000 2.469 155 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 155 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 155 G C 1.165 176.153 174.900 0.147 0.000 1.150 155 G CA 0.799 45.962 45.100 0.104 0.000 0.763 155 G HN 0.789 nan 8.290 nan 0.000 0.561 156 D N 0.756 121.213 120.400 0.095 0.000 2.144 156 D HA -0.048 4.593 4.640 0.002 0.000 0.200 156 D C 2.086 178.439 176.300 0.088 0.000 0.978 156 D CA 0.800 54.846 54.000 0.078 0.000 0.833 156 D CB -0.237 40.590 40.800 0.046 0.000 0.961 156 D HN 0.172 nan 8.370 nan 0.000 0.470 157 D N -0.320 120.146 120.400 0.110 0.000 2.117 157 D HA -0.181 4.460 4.640 0.002 0.000 0.197 157 D C 1.908 178.305 176.300 0.161 0.000 0.987 157 D CA 0.668 54.739 54.000 0.119 0.000 0.829 157 D CB -0.428 40.452 40.800 0.134 0.000 0.961 157 D HN 0.296 nan 8.370 nan 0.000 0.460 158 Y N 1.818 122.185 120.300 0.112 0.000 2.145 158 Y HA -0.144 4.407 4.550 0.002 0.000 0.286 158 Y C 2.336 178.289 175.900 0.088 0.000 1.145 158 Y CA 1.582 59.760 58.100 0.131 0.000 1.148 158 Y CB -0.110 38.431 38.460 0.135 0.000 0.981 158 Y HN -0.194 nan 8.280 nan 0.000 0.507 159 R N -0.161 120.325 120.500 -0.023 0.000 2.081 159 R HA -0.141 4.200 4.340 0.002 0.000 0.235 159 R C 1.686 177.916 176.300 -0.117 0.000 1.131 159 R CA 1.516 57.547 56.100 -0.115 0.000 0.960 159 R CB -0.222 30.094 30.300 0.027 0.000 0.856 159 R HN 0.389 nan 8.270 nan 0.000 0.436 160 N N -0.496 118.176 118.700 -0.047 0.000 2.409 160 N HA 0.058 4.799 4.740 0.002 0.000 0.174 160 N C 1.420 176.911 175.510 -0.031 0.000 1.037 160 N CA 0.948 53.981 53.050 -0.029 0.000 0.898 160 N CB 0.475 38.962 38.487 0.000 0.000 1.010 160 N HN 0.206 nan 8.380 nan 0.000 0.445 161 I N -0.951 119.602 120.570 -0.027 0.000 3.669 161 I HA 0.022 4.193 4.170 0.002 0.000 0.255 161 I C 1.656 177.781 176.117 0.013 0.000 1.144 161 I CA 0.389 61.691 61.300 0.002 0.000 1.447 161 I CB -0.253 37.764 38.000 0.028 0.000 1.622 161 I HN -0.173 nan 8.210 nan 0.000 0.435 162 T N 2.160 116.728 114.554 0.023 0.000 2.674 162 T HA -0.123 4.228 4.350 0.002 0.000 0.265 162 T C 1.932 176.591 174.700 -0.069 0.000 1.039 162 T CA 1.390 63.534 62.100 0.072 0.000 1.150 162 T CB -0.249 68.766 68.868 0.246 0.000 0.864 162 T HN 0.159 nan 8.240 nan 0.000 0.427 163 L N 1.063 122.082 121.223 -0.340 0.000 1.994 163 L HA -0.047 4.294 4.340 0.002 0.000 0.208 163 L C -0.728 176.030 176.870 -0.187 0.000 1.071 163 L CA 1.668 56.280 54.840 -0.379 0.000 0.745 163 L CB -1.204 40.490 42.059 -0.609 0.000 0.892 163 L HN 0.196 nan 8.230 nan 0.000 0.431 164 P HA -0.195 nan 4.420 nan 0.000 0.216 164 P C 1.108 178.401 177.300 -0.012 0.000 1.150 164 P CA 1.469 64.534 63.100 -0.058 0.000 0.837 164 P CB -0.083 31.596 31.700 -0.034 0.000 0.786 165 H N -0.398 118.624 119.070 -0.079 0.000 2.326 165 H HA -0.077 4.480 4.556 0.002 0.000 0.301 165 H C 1.891 177.174 175.328 -0.075 0.000 1.081 165 H CA 1.326 57.340 56.048 -0.055 0.000 1.334 165 H CB -1.077 28.667 29.762 -0.030 0.000 1.385 165 H HN -0.057 nan 8.280 nan 0.000 0.504 166 L N 0.290 121.362 121.223 -0.252 0.000 2.013 166 L HA -0.204 4.137 4.340 0.002 0.000 0.212 166 L C 2.091 178.808 176.870 -0.256 0.000 1.073 166 L CA 2.070 56.700 54.840 -0.349 0.000 0.753 166 L CB -0.302 41.513 42.059 -0.406 0.000 0.890 166 L HN 0.421 nan 8.230 nan 0.000 0.432 167 E N -0.507 119.588 120.200 -0.175 0.000 2.106 167 E HA -0.206 4.145 4.350 0.002 0.000 0.192 167 E C 2.230 178.775 176.600 -0.091 0.000 0.984 167 E CA 1.390 57.724 56.400 -0.110 0.000 0.806 167 E CB -0.101 29.552 29.700 -0.078 0.000 0.750 167 E HN 0.692 nan 8.360 nan 0.000 0.458 168 S N 0.564 116.204 115.700 -0.099 0.000 2.423 168 S HA -0.153 4.318 4.470 0.002 0.000 0.231 168 S C 0.904 175.452 174.600 -0.088 0.000 1.014 168 S CA 0.414 58.572 58.200 -0.069 0.000 0.965 168 S CB -0.155 63.028 63.200 -0.029 0.000 0.785 168 S HN 0.129 nan 8.310 nan 0.000 0.495 169 Q N 1.270 120.975 119.800 -0.158 0.000 2.286 169 Q HA 0.441 4.782 4.340 0.002 0.000 0.257 169 Q C -0.701 175.255 176.000 -0.074 0.000 0.941 169 Q CA -0.191 55.539 55.803 -0.121 0.000 0.912 169 Q CB 1.251 29.884 28.738 -0.176 0.000 1.192 169 Q HN 0.144 nan 8.270 nan 0.000 0.410 170 S N 2.964 118.644 115.700 -0.033 0.000 2.694 170 S HA 0.234 4.705 4.470 0.002 0.000 0.211 170 S C -0.181 174.426 174.600 0.011 0.000 1.328 170 S CA -0.408 57.785 58.200 -0.012 0.000 1.236 170 S CB -0.167 63.032 63.200 -0.003 0.000 1.121 170 S HN 0.431 nan 8.310 nan 0.000 0.517 171 L N 2.424 123.660 121.223 0.022 0.000 2.500 171 L HA 0.177 4.518 4.340 0.002 0.000 0.272 171 L C 0.949 177.860 176.870 0.068 0.000 1.149 171 L CA -0.177 54.702 54.840 0.065 0.000 0.897 171 L CB 0.439 42.569 42.059 0.118 0.000 1.178 171 L HN 0.293 nan 8.230 nan 0.000 0.473 172 S N 3.985 119.722 115.700 0.061 0.000 2.531 172 S HA 0.227 4.698 4.470 0.002 0.000 0.279 172 S C 0.922 175.517 174.600 -0.009 0.000 1.305 172 S CA -0.649 57.567 58.200 0.026 0.000 1.058 172 S CB 0.453 63.676 63.200 0.039 0.000 0.899 172 S HN 0.487 nan 8.310 nan 0.000 0.493 173 I N 4.469 124.916 120.570 -0.204 0.000 3.976 173 I HA 0.118 4.289 4.170 0.002 0.000 0.337 173 I C 1.967 177.573 176.117 -0.851 0.000 1.359 173 I CA 0.229 61.188 61.300 -0.569 0.000 1.098 173 I CB -0.711 36.958 38.000 -0.552 0.000 1.027 173 I HN 0.689 nan 8.210 nan 0.000 0.394 174 Q N 2.117 121.655 119.800 -0.436 0.000 2.152 174 Q HA -0.207 4.134 4.340 0.002 0.000 0.206 174 Q C 2.249 178.112 176.000 -0.228 0.000 0.985 174 Q CA 2.169 57.807 55.803 -0.275 0.000 0.863 174 Q CB -0.382 28.336 28.738 -0.034 0.000 0.904 174 Q HN 0.654 nan 8.270 nan 0.000 0.422 175 W N -0.900 120.266 121.300 -0.223 0.000 2.342 175 W HA -0.133 4.528 4.660 0.002 0.000 0.297 175 W C 1.341 177.719 176.519 -0.235 0.000 1.213 175 W CA 1.113 58.339 57.345 -0.198 0.000 1.251 175 W CB -0.981 28.354 29.460 -0.209 0.000 1.136 175 W HN 0.021 nan 8.180 nan 0.000 0.526 176 V N 1.515 120.711 119.914 -1.196 0.000 2.307 176 V HA -0.336 3.785 4.120 0.002 0.000 0.245 176 V C 2.431 178.255 176.094 -0.450 0.000 1.045 176 V CA 2.145 63.775 62.300 -1.118 0.000 1.024 176 V CB -1.449 29.516 31.823 -1.431 0.000 0.651 176 V HN 0.172 nan 8.190 nan 0.000 0.449 177 Y N 0.456 120.529 120.300 -0.378 0.000 2.224 177 Y HA -0.212 4.339 4.550 0.002 0.000 0.289 177 Y C 2.705 178.534 175.900 -0.118 0.000 1.146 177 Y CA 0.918 58.899 58.100 -0.199 0.000 1.182 177 Y CB -0.349 38.039 38.460 -0.119 0.000 0.983 177 Y HN 0.333 nan 8.280 nan 0.000 0.524 178 N N 0.651 119.382 118.700 0.052 0.000 2.166 178 N HA -0.148 4.593 4.740 0.002 0.000 0.186 178 N C 1.687 177.214 175.510 0.029 0.000 1.019 178 N CA 1.232 54.311 53.050 0.049 0.000 0.856 178 N CB -0.357 38.165 38.487 0.058 0.000 0.993 178 N HN 0.398 nan 8.380 nan 0.000 0.426 179 I N 0.621 121.192 120.570 0.001 0.000 2.252 179 I HA -0.185 3.986 4.170 0.002 0.000 0.245 179 I C 1.886 177.987 176.117 -0.028 0.000 1.102 179 I CA 0.769 62.065 61.300 -0.007 0.000 1.385 179 I CB -0.138 37.853 38.000 -0.015 0.000 1.064 179 I HN 0.042 nan 8.210 nan 0.000 0.414 180 L N 0.134 121.324 121.223 -0.054 0.000 2.201 180 L HA -0.179 4.162 4.340 0.002 0.000 0.212 180 L C 1.337 178.249 176.870 0.070 0.000 1.105 180 L CA 0.970 55.778 54.840 -0.053 0.000 0.775 180 L CB -0.461 41.554 42.059 -0.074 0.000 0.913 180 L HN 0.233 nan 8.230 nan 0.000 0.440 181 D N -0.398 120.032 120.400 0.050 0.000 2.339 181 D HA -0.013 4.628 4.640 0.002 0.000 0.217 181 D C 0.551 176.869 176.300 0.031 0.000 1.050 181 D CA 0.140 54.167 54.000 0.045 0.000 0.856 181 D CB 0.290 41.111 40.800 0.035 0.000 0.922 181 D HN 0.008 nan 8.370 nan 0.000 0.518 182 K N -0.178 120.238 120.400 0.027 0.000 3.281 182 K HA -0.178 4.142 4.320 0.002 0.000 0.295 182 K C 0.846 177.455 176.600 0.015 0.000 1.233 182 K CA 0.371 56.668 56.287 0.016 0.000 0.866 182 K CB -1.746 30.759 32.500 0.009 0.000 1.265 182 K HN 0.244 nan 8.250 nan 0.000 0.482 183 K N -0.247 120.166 120.400 0.021 0.000 2.400 183 K HA 0.194 4.515 4.320 0.002 0.000 0.194 183 K C 0.692 177.306 176.600 0.024 0.000 1.033 183 K CA 0.844 57.144 56.287 0.022 0.000 1.021 183 K CB 0.680 33.197 32.500 0.028 0.000 0.808 183 K HN 0.372 nan 8.250 nan 0.000 0.505 184 A N 0.497 123.334 122.820 0.027 0.000 2.547 184 A HA 0.399 4.720 4.320 0.002 0.000 0.297 184 A C -0.745 176.857 177.584 0.031 0.000 1.056 184 A CA -0.566 51.490 52.037 0.031 0.000 0.688 184 A CB 0.843 19.871 19.000 0.047 0.000 1.282 184 A HN 0.309 nan 8.150 nan 0.000 0.400 185 E N -0.141 120.075 120.200 0.025 0.000 2.660 185 E HA -0.336 4.015 4.350 0.002 0.000 0.260 185 E C 1.171 177.783 176.600 0.021 0.000 1.122 185 E CA 0.742 57.158 56.400 0.025 0.000 0.755 185 E CB -1.777 27.947 29.700 0.040 0.000 1.345 185 E HN 1.227 nan 8.360 nan 0.000 0.421 186 A N 1.422 124.249 122.820 0.013 0.000 1.972 186 A HA -0.237 4.084 4.320 0.002 0.000 0.219 186 A C 1.943 179.528 177.584 0.002 0.000 1.169 186 A CA 1.744 53.784 52.037 0.005 0.000 0.635 186 A CB -0.222 18.778 19.000 0.001 0.000 0.810 186 A HN 0.515 nan 8.150 nan 0.000 0.446 187 D N -0.380 120.022 120.400 0.003 0.000 2.312 187 D HA -0.155 4.486 4.640 0.002 0.000 0.211 187 D C 1.681 177.986 176.300 0.008 0.000 0.964 187 D CA 0.790 54.791 54.000 0.001 0.000 0.877 187 D CB -0.459 40.340 40.800 -0.002 0.000 0.924 187 D HN 0.513 nan 8.370 nan 0.000 0.515 188 R N 0.009 120.519 120.500 0.018 0.000 2.246 188 R HA 0.254 4.595 4.340 0.002 0.000 0.199 188 R C 0.815 177.144 176.300 0.047 0.000 0.984 188 R CA -0.167 55.952 56.100 0.033 0.000 1.015 188 R CB 0.291 30.616 30.300 0.041 0.000 0.930 188 R HN 0.224 nan 8.270 nan 0.000 0.475 189 I N 1.142 121.731 120.570 0.033 0.000 2.683 189 I HA -0.131 4.040 4.170 0.002 0.000 0.286 189 I C 1.409 177.552 176.117 0.042 0.000 1.175 189 I CA 0.173 61.493 61.300 0.034 0.000 1.429 189 I CB 1.230 39.229 38.000 -0.002 0.000 1.371 189 I HN -0.102 nan 8.210 nan 0.000 0.569 190 V N 7.352 127.316 119.914 0.084 0.000 3.263 190 V HA 0.139 4.260 4.120 0.002 0.000 0.248 190 V C -0.051 176.138 176.094 0.159 0.000 1.145 190 V CA 0.672 63.035 62.300 0.106 0.000 1.107 190 V CB 0.272 32.194 31.823 0.164 0.000 0.797 190 V HN 0.630 nan 8.190 nan 0.000 0.467 191 F N -0.002 119.924 119.950 -0.040 0.000 2.672 191 F HA 0.559 5.087 4.527 0.001 0.000 0.311 191 F C -1.070 174.636 175.800 -0.157 0.000 1.113 191 F CA -0.838 57.110 58.000 -0.087 0.000 0.996 191 F CB 1.476 40.433 39.000 -0.073 0.000 1.286 191 F HN -0.048 nan 8.300 nan 0.000 0.441 192 E N 4.064 123.543 120.200 -1.203 0.000 2.275 192 E HA 0.270 4.621 4.350 0.002 0.000 0.270 192 E C -1.864 173.969 176.600 -1.277 0.000 0.882 192 E CA -0.861 54.957 56.400 -0.970 0.000 0.758 192 E CB 1.436 30.880 29.700 -0.427 0.000 1.195 192 E HN 0.569 nan 8.360 nan 0.000 0.419 193 N N 5.827 123.938 118.700 -0.981 0.000 2.462 193 N HA 0.200 4.941 4.740 0.002 0.000 0.242 193 N C -1.933 173.422 175.510 -0.259 0.000 1.010 193 N CA -2.239 50.522 53.050 -0.482 0.000 0.939 193 N CB 1.406 39.744 38.487 -0.249 0.000 1.127 193 N HN 0.357 nan 8.380 nan 0.000 0.509 194 P HA -0.006 nan 4.420 nan 0.000 0.245 194 P C -0.159 176.948 177.300 -0.322 0.000 1.212 194 P CA 0.123 63.041 63.100 -0.304 0.000 0.774 194 P CB 0.181 31.739 31.700 -0.238 0.000 0.999 195 D N 1.775 122.080 120.400 -0.158 0.000 2.472 195 D HA -0.020 4.621 4.640 0.002 0.000 0.248 195 D C -1.290 174.950 176.300 -0.100 0.000 1.174 195 D CA -1.281 52.664 54.000 -0.091 0.000 0.883 195 D CB 1.303 42.104 40.800 0.002 0.000 1.149 195 D HN 0.020 nan 8.370 nan 0.000 0.488 196 P HA -0.156 nan 4.420 nan 0.000 0.218 196 P C 1.301 178.627 177.300 0.043 0.000 1.148 196 P CA 1.168 64.228 63.100 -0.066 0.000 0.822 196 P CB 0.211 31.876 31.700 -0.058 0.000 0.784 197 S N -2.391 113.338 115.700 0.049 0.000 2.468 197 S HA 0.038 4.509 4.470 0.002 0.000 0.226 197 S C 1.232 175.905 174.600 0.121 0.000 1.051 197 S CA 0.504 58.752 58.200 0.079 0.000 0.943 197 S CB -0.555 62.674 63.200 0.049 0.000 0.810 197 S HN -0.053 nan 8.310 nan 0.000 0.509 198 D N 1.475 121.950 120.400 0.125 0.000 2.479 198 D HA 0.366 5.007 4.640 0.002 0.000 0.218 198 D C 0.698 177.150 176.300 0.252 0.000 1.177 198 D CA 0.139 54.238 54.000 0.165 0.000 0.830 198 D CB 0.588 41.467 40.800 0.131 0.000 1.014 198 D HN 0.485 nan 8.370 nan 0.000 0.503 199 G N 0.394 109.349 108.800 0.257 0.000 2.531 199 G HA2 0.619 4.580 3.960 0.002 0.000 0.313 199 G HA3 0.619 4.580 3.960 0.002 0.000 0.313 199 G C -0.524 174.696 174.900 0.532 0.000 1.238 199 G CA -0.619 44.679 45.100 0.331 0.000 0.994 199 G HN 0.116 nan 8.290 nan 0.000 0.493 200 F N -2.927 117.196 119.950 0.290 0.000 2.773 200 F HA 0.681 5.209 4.527 0.001 0.000 0.314 200 F C -1.432 174.413 175.800 0.074 0.000 1.160 200 F CA -1.414 56.674 58.000 0.147 0.000 0.920 200 F CB 1.286 40.369 39.000 0.138 0.000 1.323 200 F HN 0.471 nan 8.300 nan 0.000 0.457 201 V N 2.140 122.096 119.914 0.070 0.000 2.680 201 V HA 0.617 4.738 4.120 0.002 0.000 0.309 201 V C -1.274 174.953 176.094 0.221 0.000 1.052 201 V CA -0.713 61.580 62.300 -0.013 0.000 0.908 201 V CB 1.819 33.581 31.823 -0.102 0.000 1.001 201 V HN 0.780 nan 8.190 nan 0.000 0.431 202 L N 6.277 127.622 121.223 0.203 0.000 2.305 202 L HA 0.690 5.031 4.340 0.002 0.000 0.284 202 L C -0.757 176.200 176.870 0.144 0.000 1.013 202 L CA 0.258 55.229 54.840 0.219 0.000 0.819 202 L CB 1.026 43.242 42.059 0.262 0.000 1.227 202 L HN 0.530 nan 8.230 nan 0.000 0.417 203 I N 6.313 126.959 120.570 0.125 0.000 2.545 203 I HA 0.465 4.636 4.170 0.002 0.000 0.292 203 I C -2.283 173.931 176.117 0.162 0.000 1.040 203 I CA -2.075 59.302 61.300 0.129 0.000 1.068 203 I CB 2.203 40.265 38.000 0.104 0.000 1.251 203 I HN 0.451 nan 8.210 nan 0.000 0.424 204 P HA 0.074 nan 4.420 nan 0.000 0.271 204 P C -0.863 176.600 177.300 0.273 0.000 1.218 204 P CA -0.153 63.150 63.100 0.338 0.000 0.780 204 P CB 0.498 32.405 31.700 0.345 0.000 0.901 205 D N 1.342 121.939 120.400 0.329 0.000 2.443 205 D HA -0.004 4.637 4.640 0.002 0.000 0.239 205 D C 1.371 177.857 176.300 0.310 0.000 1.136 205 D CA 0.131 54.324 54.000 0.321 0.000 0.879 205 D CB 0.502 41.614 40.800 0.520 0.000 1.195 205 D HN 0.242 nan 8.370 nan 0.000 0.443 206 M N 3.022 122.750 119.600 0.213 0.000 2.159 206 M HA -0.132 4.349 4.480 0.002 0.000 0.263 206 M C 1.505 177.906 176.300 0.168 0.000 1.063 206 M CA 1.657 57.045 55.300 0.147 0.000 1.110 206 M CB 0.120 32.772 32.600 0.086 0.000 1.374 206 M HN 0.327 nan 8.290 nan 0.000 0.411 207 K N -1.024 119.512 120.400 0.228 0.000 2.097 207 K HA -0.148 4.173 4.320 0.002 0.000 0.205 207 K C 0.130 176.892 176.600 0.270 0.000 1.050 207 K CA 0.741 57.162 56.287 0.223 0.000 0.938 207 K CB -0.366 32.279 32.500 0.242 0.000 0.718 207 K HN 0.378 nan 8.250 nan 0.000 0.442 208 W N 3.330 124.699 121.300 0.115 0.000 2.216 208 W HA 0.036 4.697 4.660 0.001 0.000 0.326 208 W C 0.471 177.014 176.519 0.038 0.000 1.319 208 W CA -0.764 56.615 57.345 0.057 0.000 1.213 208 W CB 0.336 29.844 29.460 0.081 0.000 1.171 208 W HN 0.151 nan 8.180 nan 0.000 0.557 209 N N 3.774 122.268 118.700 -0.344 0.000 2.187 209 N HA -0.042 4.699 4.740 0.002 0.000 0.212 209 N C -0.077 175.032 175.510 -0.669 0.000 1.152 209 N CA 0.026 52.844 53.050 -0.386 0.000 0.872 209 N CB 0.257 38.652 38.487 -0.153 0.000 1.025 209 N HN 0.798 nan 8.380 nan 0.000 0.514 210 Q N -0.526 118.359 119.800 -1.525 0.000 2.452 210 Q HA -0.252 4.089 4.340 0.002 0.000 0.248 210 Q C 0.543 176.286 176.000 -0.428 0.000 0.874 210 Q CA 1.124 56.132 55.803 -1.325 0.000 1.208 210 Q CB -1.506 26.732 28.738 -0.833 0.000 1.569 210 Q HN 0.534 nan 8.270 nan 0.000 0.579 211 Q N -0.055 119.595 119.800 -0.251 0.000 2.339 211 Q HA -0.004 4.337 4.340 0.002 0.000 0.205 211 Q C 0.558 176.585 176.000 0.045 0.000 0.925 211 Q CA 0.965 56.730 55.803 -0.062 0.000 0.898 211 Q CB 0.527 29.235 28.738 -0.049 0.000 1.013 211 Q HN 0.413 nan 8.270 nan 0.000 0.504 212 Q N -0.496 119.382 119.800 0.131 0.000 2.359 212 Q HA 0.197 4.538 4.340 0.002 0.000 0.274 212 Q C -0.124 176.027 176.000 0.252 0.000 1.074 212 Q CA -0.355 55.545 55.803 0.162 0.000 0.810 212 Q CB 1.142 29.942 28.738 0.103 0.000 1.342 212 Q HN 0.178 nan 8.270 nan 0.000 0.427 213 L N 0.709 122.030 121.223 0.163 0.000 2.492 213 L HA -0.014 4.327 4.340 0.002 0.000 0.223 213 L C 1.030 177.890 176.870 -0.018 0.000 1.132 213 L CA 0.299 55.201 54.840 0.103 0.000 0.850 213 L CB -0.074 42.051 42.059 0.110 0.000 0.966 213 L HN 0.605 nan 8.230 nan 0.000 0.454 214 D N 1.262 121.655 120.400 -0.012 0.000 2.178 214 D HA -0.156 4.485 4.640 0.002 0.000 0.201 214 D C 0.788 176.942 176.300 -0.244 0.000 0.980 214 D CA 1.347 55.309 54.000 -0.064 0.000 0.842 214 D CB 0.038 40.824 40.800 -0.024 0.000 0.948 214 D HN 0.547 nan 8.370 nan 0.000 0.472 215 D N -0.458 119.683 120.400 -0.431 0.000 2.670 215 D HA 0.062 4.703 4.640 0.002 0.000 0.255 215 D C 0.480 176.049 176.300 -1.220 0.000 1.286 215 D CA -0.517 52.840 54.000 -1.073 0.000 0.830 215 D CB -0.841 39.309 40.800 -1.084 0.000 1.065 215 D HN 0.058 nan 8.370 nan 0.000 0.486 216 L N 1.188 121.814 121.223 -0.995 0.000 2.601 216 L HA 0.112 4.453 4.340 0.002 0.000 0.277 216 L C -1.125 175.214 176.870 -0.886 0.000 1.219 216 L CA 0.507 54.439 54.840 -1.513 0.000 0.915 216 L CB 0.092 41.689 42.059 -0.769 0.000 1.160 216 L HN 0.274 nan 8.230 nan 0.000 0.494 217 Y N 5.451 125.034 120.300 -1.194 0.000 2.287 217 Y HA 0.509 5.059 4.550 0.001 0.000 0.325 217 Y C -1.457 174.408 175.900 -0.058 0.000 1.139 217 Y CA -1.027 56.894 58.100 -0.300 0.000 1.167 217 Y CB 0.990 39.436 38.460 -0.023 0.000 1.158 217 Y HN 0.491 nan 8.280 nan 0.000 0.434 218 L N 6.143 127.297 121.223 -0.116 0.000 2.333 218 L HA 0.643 4.984 4.340 0.002 0.000 0.263 218 L C -1.082 175.748 176.870 -0.067 0.000 1.014 218 L CA -0.811 54.021 54.840 -0.013 0.000 0.820 218 L CB 2.485 44.575 42.059 0.051 0.000 1.352 218 L HN 0.613 nan 8.230 nan 0.000 0.421 219 I N 0.904 121.460 120.570 -0.023 0.000 2.509 219 I HA 0.768 4.939 4.170 0.002 0.000 0.293 219 I C -0.770 175.399 176.117 0.087 0.000 1.020 219 I CA -0.515 60.768 61.300 -0.029 0.000 1.088 219 I CB 1.670 39.619 38.000 -0.084 0.000 1.267 219 I HN 0.702 nan 8.210 nan 0.000 0.430 220 A N 8.319 131.230 122.820 0.153 0.000 2.276 220 A HA 0.734 5.055 4.320 0.002 0.000 0.316 220 A C -0.829 176.857 177.584 0.169 0.000 1.229 220 A CA -0.453 51.709 52.037 0.208 0.000 0.851 220 A CB 0.447 19.554 19.000 0.179 0.000 1.165 220 A HN 0.658 nan 8.150 nan 0.000 0.513 221 I N 3.064 123.753 120.570 0.198 0.000 2.362 221 I HA 0.247 4.418 4.170 0.002 0.000 0.289 221 I C 0.444 176.688 176.117 0.210 0.000 0.994 221 I CA -0.615 60.794 61.300 0.182 0.000 1.158 221 I CB 1.480 39.514 38.000 0.056 0.000 1.315 221 I HN 0.847 nan 8.210 nan 0.000 0.451 222 C N 4.222 123.684 119.300 0.270 0.000 2.652 222 C HA 0.225 4.686 4.460 0.002 0.000 0.412 222 C C 1.747 176.901 174.990 0.273 0.000 1.294 222 C CA -0.386 58.793 59.018 0.269 0.000 2.127 222 C CB 0.368 28.210 27.740 0.170 0.000 2.691 222 C HN 0.787 nan 8.230 nan 0.000 0.615 223 H N 0.399 119.608 119.070 0.231 0.000 2.428 223 H HA 0.046 4.603 4.556 0.002 0.000 0.296 223 H C 1.329 176.749 175.328 0.153 0.000 1.062 223 H CA 1.355 57.499 56.048 0.160 0.000 1.350 223 H CB 0.010 29.823 29.762 0.086 0.000 1.403 223 H HN 0.677 nan 8.280 nan 0.000 0.533 224 R N 1.639 122.285 120.500 0.243 0.000 2.570 224 R HA 0.055 4.396 4.340 0.002 0.000 0.277 224 R C -0.297 176.064 176.300 0.102 0.000 1.039 224 R CA -0.022 56.163 56.100 0.143 0.000 1.065 224 R CB 0.497 30.869 30.300 0.118 0.000 0.964 224 R HN 0.110 nan 8.270 nan 0.000 0.428 225 R N 1.611 122.161 120.500 0.083 0.000 2.500 225 R HA 0.335 4.676 4.340 0.002 0.000 0.277 225 R C 0.686 177.010 176.300 0.039 0.000 1.026 225 R CA 0.453 56.609 56.100 0.093 0.000 1.058 225 R CB 1.499 31.811 30.300 0.020 0.000 1.078 225 R HN 0.948 nan 8.270 nan 0.000 0.509 226 G N 1.256 110.088 108.800 0.054 0.000 2.175 226 G HA2 -0.244 3.717 3.960 0.002 0.000 0.244 226 G HA3 -0.244 3.717 3.960 0.002 0.000 0.244 226 G C 0.086 174.984 174.900 -0.003 0.000 0.982 226 G CA -0.411 44.721 45.100 0.053 0.000 0.641 226 G HN 0.482 nan 8.290 nan 0.000 0.527 227 I N 1.288 121.789 120.570 -0.115 0.000 2.294 227 I HA 0.307 4.478 4.170 0.002 0.000 0.295 227 I C 1.721 177.762 176.117 -0.126 0.000 1.098 227 I CA -0.557 60.639 61.300 -0.173 0.000 1.277 227 I CB 0.828 38.633 38.000 -0.324 0.000 1.434 227 I HN 0.047 nan 8.210 nan 0.000 0.498 228 R N 2.998 123.501 120.500 0.004 0.000 2.090 228 R HA -0.022 4.319 4.340 0.002 0.000 0.228 228 R C 0.613 176.996 176.300 0.139 0.000 1.110 228 R CA 1.116 57.307 56.100 0.152 0.000 0.973 228 R CB 0.118 30.566 30.300 0.247 0.000 0.869 228 R HN 0.841 nan 8.270 nan 0.000 0.440 229 S N -2.493 113.218 115.700 0.017 0.000 2.669 229 S HA 0.036 4.507 4.470 0.002 0.000 0.266 229 S C 0.279 174.752 174.600 -0.212 0.000 1.149 229 S CA -0.866 57.303 58.200 -0.052 0.000 0.842 229 S CB 0.182 63.495 63.200 0.189 0.000 1.160 229 S HN -0.034 nan 8.310 nan 0.000 0.487 230 L N 1.332 122.371 121.223 -0.308 0.000 2.089 230 L HA -0.018 4.323 4.340 0.002 0.000 0.213 230 L C 2.591 179.124 176.870 -0.561 0.000 1.079 230 L CA 1.902 56.405 54.840 -0.562 0.000 0.758 230 L CB -0.822 40.819 42.059 -0.696 0.000 0.891 230 L HN 0.710 nan 8.230 nan 0.000 0.433 231 R N -0.368 119.811 120.500 -0.535 0.000 2.193 231 R HA -0.102 4.239 4.340 0.002 0.000 0.229 231 R C 1.303 177.445 176.300 -0.263 0.000 1.110 231 R CA 1.153 56.930 56.100 -0.538 0.000 0.988 231 R CB -0.667 29.014 30.300 -1.033 0.000 0.871 231 R HN 0.486 nan 8.270 nan 0.000 0.458 232 D N 0.075 120.368 120.400 -0.179 0.000 2.339 232 D HA 0.072 4.713 4.640 0.002 0.000 0.217 232 D C 0.312 176.571 176.300 -0.067 0.000 1.050 232 D CA 0.131 54.089 54.000 -0.069 0.000 0.856 232 D CB 0.254 41.017 40.800 -0.061 0.000 0.922 232 D HN 0.083 nan 8.370 nan 0.000 0.518 233 L N 1.243 122.380 121.223 -0.143 0.000 2.360 233 L HA 0.193 4.534 4.340 0.002 0.000 0.276 233 L C 1.071 178.047 176.870 0.175 0.000 1.121 233 L CA 0.069 54.876 54.840 -0.056 0.000 0.845 233 L CB 0.789 42.705 42.059 -0.239 0.000 1.143 233 L HN -0.042 nan 8.230 nan 0.000 0.452 234 T N -0.484 114.283 114.554 0.354 0.000 2.858 234 T HA 0.453 4.804 4.350 0.002 0.000 0.285 234 T C -2.282 172.486 174.700 0.113 0.000 1.052 234 T CA -1.846 60.364 62.100 0.183 0.000 1.009 234 T CB 1.913 70.844 68.868 0.105 0.000 1.241 234 T HN 0.179 nan 8.240 nan 0.000 0.542 235 P HA -0.053 nan 4.420 nan 0.000 0.221 235 P C 1.265 178.543 177.300 -0.037 0.000 1.145 235 P CA 1.067 64.178 63.100 0.018 0.000 0.795 235 P CB -0.105 31.602 31.700 0.012 0.000 0.775 236 E N -1.074 119.046 120.200 -0.133 0.000 2.338 236 E HA -0.212 4.139 4.350 0.002 0.000 0.197 236 E C 1.096 177.527 176.600 -0.281 0.000 1.007 236 E CA 0.934 57.200 56.400 -0.223 0.000 0.849 236 E CB -0.717 28.810 29.700 -0.289 0.000 0.774 236 E HN 0.399 nan 8.360 nan 0.000 0.506 237 H N 0.200 119.271 119.070 0.001 0.000 2.539 237 H HA 0.158 4.715 4.556 0.002 0.000 0.269 237 H C 1.908 177.232 175.328 -0.008 0.000 0.980 237 H CA 0.228 56.271 56.048 -0.008 0.000 1.152 237 H CB 0.290 30.032 29.762 -0.032 0.000 1.407 237 H HN 0.240 nan 8.280 nan 0.000 0.564 238 L N 0.942 122.207 121.223 0.070 0.000 2.012 238 L HA -0.131 4.210 4.340 0.002 0.000 0.210 238 L C -0.367 176.535 176.870 0.052 0.000 1.073 238 L CA 1.371 56.241 54.840 0.050 0.000 0.748 238 L CB -1.286 40.794 42.059 0.034 0.000 0.891 238 L HN 0.218 nan 8.230 nan 0.000 0.431 239 P HA -0.215 nan 4.420 nan 0.000 0.215 239 P C 1.704 179.060 177.300 0.094 0.000 1.153 239 P CA 1.193 64.337 63.100 0.073 0.000 0.853 239 P CB -0.005 31.733 31.700 0.063 0.000 0.788 240 L N -0.930 120.353 121.223 0.100 0.000 2.017 240 L HA -0.145 4.196 4.340 0.002 0.000 0.208 240 L C 2.185 179.082 176.870 0.046 0.000 1.073 240 L CA 1.865 56.772 54.840 0.112 0.000 0.745 240 L CB -1.433 40.705 42.059 0.131 0.000 0.894 240 L HN -0.137 nan 8.230 nan 0.000 0.432 241 L N -0.879 120.352 121.223 0.012 0.000 2.056 241 L HA -0.150 4.191 4.340 0.002 0.000 0.207 241 L C 2.768 179.587 176.870 -0.085 0.000 1.078 241 L CA 1.264 56.067 54.840 -0.062 0.000 0.749 241 L CB -0.558 41.462 42.059 -0.064 0.000 0.901 241 L HN 0.210 nan 8.230 nan 0.000 0.433 242 R N -0.060 120.422 120.500 -0.030 0.000 2.105 242 R HA -0.147 4.194 4.340 0.002 0.000 0.239 242 R C 2.140 178.454 176.300 0.024 0.000 1.135 242 R CA 1.440 57.522 56.100 -0.031 0.000 0.967 242 R CB -0.437 29.921 30.300 0.097 0.000 0.861 242 R HN 0.387 nan 8.270 nan 0.000 0.442 243 N N 0.832 119.590 118.700 0.096 0.000 2.084 243 N HA -0.111 4.630 4.740 0.002 0.000 0.190 243 N C 1.838 177.388 175.510 0.066 0.000 1.030 243 N CA 1.215 54.383 53.050 0.196 0.000 0.849 243 N CB -0.200 38.470 38.487 0.305 0.000 1.012 243 N HN 0.173 nan 8.380 nan 0.000 0.423 244 I N 0.421 120.854 120.570 -0.229 0.000 2.163 244 I HA -0.262 3.909 4.170 0.002 0.000 0.243 244 I C 2.197 178.211 176.117 -0.173 0.000 1.085 244 I CA 0.714 61.647 61.300 -0.611 0.000 1.347 244 I CB -0.222 37.481 38.000 -0.495 0.000 1.044 244 I HN 0.090 nan 8.210 nan 0.000 0.408 245 L N 0.413 121.539 121.223 -0.162 0.000 1.976 245 L HA -0.259 4.082 4.340 0.002 0.000 0.209 245 L C 2.445 179.282 176.870 -0.056 0.000 1.071 245 L CA 2.154 56.892 54.840 -0.170 0.000 0.746 245 L CB -0.777 41.054 42.059 -0.380 0.000 0.890 245 L HN 0.228 nan 8.230 nan 0.000 0.432 246 H N -1.636 117.473 119.070 0.065 0.000 2.317 246 H HA -0.023 4.534 4.556 0.001 0.000 0.304 246 H C 2.179 177.548 175.328 0.069 0.000 1.067 246 H CA 1.374 57.463 56.048 0.069 0.000 1.352 246 H CB 0.053 29.852 29.762 0.062 0.000 1.398 246 H HN 0.434 nan 8.280 nan 0.000 0.510 247 Q N 0.077 120.023 119.800 0.244 0.000 2.230 247 Q HA -0.048 4.293 4.340 0.002 0.000 0.202 247 Q C 2.531 178.539 176.000 0.013 0.000 0.963 247 Q CA 0.853 56.755 55.803 0.165 0.000 0.866 247 Q CB 0.110 29.083 28.738 0.390 0.000 0.931 247 Q HN 0.515 nan 8.270 nan 0.000 0.452 248 G N 1.097 109.977 108.800 0.132 0.000 2.421 248 G HA2 -0.287 3.674 3.960 0.002 0.000 0.216 248 G HA3 -0.287 3.674 3.960 0.002 0.000 0.216 248 G C 1.290 176.111 174.900 -0.133 0.000 1.171 248 G CA 0.535 45.577 45.100 -0.096 0.000 0.775 248 G HN 0.264 nan 8.290 nan 0.000 0.543 249 Q N -0.229 119.640 119.800 0.114 0.000 2.079 249 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 249 Q C 2.539 178.553 176.000 0.022 0.000 0.974 249 Q CA 1.339 57.219 55.803 0.128 0.000 0.840 249 Q CB -0.064 28.784 28.738 0.183 0.000 0.898 249 Q HN 0.397 nan 8.270 nan 0.000 0.430 250 E N 0.487 120.676 120.200 -0.018 0.000 2.150 250 E HA -0.123 4.228 4.350 0.002 0.000 0.193 250 E C 1.704 178.210 176.600 -0.157 0.000 0.985 250 E CA 1.081 57.443 56.400 -0.064 0.000 0.814 250 E CB -0.143 29.526 29.700 -0.052 0.000 0.752 250 E HN 0.381 nan 8.360 nan 0.000 0.466 251 A N 0.239 122.873 122.820 -0.311 0.000 1.930 251 A HA -0.106 4.215 4.320 0.002 0.000 0.217 251 A C 2.163 179.650 177.584 -0.163 0.000 1.175 251 A CA 0.930 52.733 52.037 -0.390 0.000 0.627 251 A CB -0.457 18.085 19.000 -0.763 0.000 0.815 251 A HN 0.206 nan 8.150 nan 0.000 0.443 252 I N -0.799 119.727 120.570 -0.073 0.000 2.315 252 I HA -0.194 3.977 4.170 0.002 0.000 0.248 252 I C 2.359 178.535 176.117 0.099 0.000 1.117 252 I CA 0.853 62.220 61.300 0.112 0.000 1.404 252 I CB -0.161 37.925 38.000 0.143 0.000 1.071 252 I HN 0.383 nan 8.210 nan 0.000 0.419 253 L N 0.434 121.673 121.223 0.028 0.000 2.042 253 L HA -0.252 4.089 4.340 0.002 0.000 0.210 253 L C 2.471 179.334 176.870 -0.012 0.000 1.076 253 L CA 1.912 56.759 54.840 0.013 0.000 0.749 253 L CB -0.798 41.260 42.059 -0.003 0.000 0.893 253 L HN 0.250 nan 8.230 nan 0.000 0.432 254 Q N -0.326 119.445 119.800 -0.049 0.000 2.049 254 Q HA -0.231 4.110 4.340 0.002 0.000 0.198 254 Q C 2.477 178.415 176.000 -0.103 0.000 0.971 254 Q CA 1.728 57.493 55.803 -0.064 0.000 0.833 254 Q CB -0.099 28.598 28.738 -0.069 0.000 0.896 254 Q HN 0.444 nan 8.270 nan 0.000 0.434 255 R N -0.690 119.696 120.500 -0.191 0.000 2.075 255 R HA -0.079 4.261 4.340 0.002 0.000 0.226 255 R C 1.188 177.207 176.300 -0.469 0.000 1.114 255 R CA 1.639 57.490 56.100 -0.414 0.000 0.972 255 R CB -0.352 29.542 30.300 -0.678 0.000 0.869 255 R HN 0.328 nan 8.270 nan 0.000 0.437 256 Y N -0.197 120.136 120.300 0.054 0.000 2.481 256 Y HA 0.399 4.949 4.550 0.001 0.000 0.247 256 Y C 0.011 175.939 175.900 0.047 0.000 1.151 256 Y CA -0.624 57.524 58.100 0.080 0.000 1.238 256 Y CB 0.707 39.258 38.460 0.152 0.000 1.179 256 Y HN -0.155 nan 8.280 nan 0.000 0.524 257 R N 0.163 120.731 120.500 0.112 0.000 3.641 257 R HA -0.237 4.104 4.340 0.002 0.000 0.286 257 R C -0.366 175.952 176.300 0.031 0.000 1.153 257 R CA 0.804 56.937 56.100 0.055 0.000 0.775 257 R CB -2.224 28.104 30.300 0.046 0.000 1.215 257 R HN 0.499 nan 8.270 nan 0.000 0.474 258 M N 0.876 120.510 119.600 0.056 0.000 2.149 258 M HA 0.269 4.750 4.480 0.002 0.000 0.342 258 M C 0.170 176.420 176.300 -0.084 0.000 1.068 258 M CA -0.213 55.068 55.300 -0.031 0.000 0.991 258 M CB 1.022 33.667 32.600 0.075 0.000 1.596 258 M HN -0.080 nan 8.290 nan 0.000 0.439 259 K N 2.753 122.992 120.400 -0.269 0.000 2.219 259 K HA 0.203 4.524 4.320 0.002 0.000 0.258 259 K C 1.029 177.623 176.600 -0.011 0.000 1.008 259 K CA 0.470 56.669 56.287 -0.146 0.000 0.928 259 K CB 0.868 33.264 32.500 -0.174 0.000 0.983 259 K HN 1.026 nan 8.250 nan 0.000 0.484 260 G N 1.585 110.424 108.800 0.065 0.000 2.432 260 G HA2 -0.235 3.726 3.960 0.002 0.000 0.219 260 G HA3 -0.235 3.726 3.960 0.002 0.000 0.219 260 G C 0.862 175.852 174.900 0.150 0.000 1.135 260 G CA 0.891 46.061 45.100 0.117 0.000 0.767 260 G HN 0.788 nan 8.290 nan 0.000 0.550 261 D N -0.113 120.395 120.400 0.181 0.000 2.363 261 D HA -0.026 4.615 4.640 0.002 0.000 0.226 261 D C 1.155 177.611 176.300 0.261 0.000 1.020 261 D CA 0.387 54.503 54.000 0.193 0.000 0.892 261 D CB -0.543 40.351 40.800 0.157 0.000 0.900 261 D HN 0.336 nan 8.370 nan 0.000 0.531 262 H N -0.519 118.585 119.070 0.057 0.000 2.539 262 H HA 0.422 4.978 4.556 0.001 0.000 0.269 262 H C 0.131 175.497 175.328 0.064 0.000 0.980 262 H CA -0.144 55.937 56.048 0.056 0.000 1.152 262 H CB 0.275 30.071 29.762 0.056 0.000 1.407 262 H HN 0.130 nan 8.280 nan 0.000 0.564 263 L N 0.272 121.609 121.223 0.190 0.000 2.342 263 L HA 0.477 4.818 4.340 0.002 0.000 0.271 263 L C 0.124 177.064 176.870 0.117 0.000 1.008 263 L CA -0.859 54.076 54.840 0.157 0.000 0.818 263 L CB 2.560 44.727 42.059 0.179 0.000 1.296 263 L HN -0.079 nan 8.230 nan 0.000 0.427 264 R N 1.533 122.113 120.500 0.134 0.000 2.295 264 R HA 0.615 4.956 4.340 0.002 0.000 0.324 264 R C -1.494 174.881 176.300 0.125 0.000 0.968 264 R CA -0.500 55.691 56.100 0.152 0.000 0.837 264 R CB 1.605 32.031 30.300 0.210 0.000 1.133 264 R HN 0.372 nan 8.270 nan 0.000 0.450 265 V N 6.392 126.299 119.914 -0.012 0.000 2.350 265 V HA 0.446 4.567 4.120 0.002 0.000 0.285 265 V C -1.078 174.910 176.094 -0.176 0.000 1.014 265 V CA -0.720 61.360 62.300 -0.366 0.000 0.831 265 V CB 0.768 32.241 31.823 -0.584 0.000 1.000 265 V HN 0.780 nan 8.190 nan 0.000 0.433 266 Y N 3.581 123.705 120.300 -0.293 0.000 2.689 266 Y HA 0.877 5.428 4.550 0.001 0.000 0.333 266 Y C -1.645 174.167 175.900 -0.148 0.000 1.208 266 Y CA -1.653 56.341 58.100 -0.177 0.000 1.055 266 Y CB 1.350 39.739 38.460 -0.118 0.000 1.304 266 Y HN 0.355 nan 8.280 nan 0.000 0.455 267 L N 1.543 122.798 121.223 0.053 0.000 2.303 267 L HA 0.583 4.924 4.340 0.002 0.000 0.266 267 L C -0.638 176.361 176.870 0.215 0.000 1.011 267 L CA -0.683 54.147 54.840 -0.017 0.000 0.818 267 L CB 1.907 43.895 42.059 -0.118 0.000 1.326 267 L HN 0.804 nan 8.230 nan 0.000 0.435 268 H N -0.271 118.874 119.070 0.125 0.000 2.499 268 H HA 0.465 5.022 4.556 0.001 0.000 0.340 268 H C -1.687 173.707 175.328 0.110 0.000 1.148 268 H CA -0.579 55.552 56.048 0.139 0.000 1.215 268 H CB 1.978 31.789 29.762 0.083 0.000 1.529 268 H HN 0.476 nan 8.280 nan 0.000 0.510 269 Y N 2.923 123.322 120.300 0.165 0.000 2.332 269 Y HA 0.192 4.743 4.550 0.001 0.000 0.325 269 Y C -1.718 174.106 175.900 -0.127 0.000 1.054 269 Y CA -1.016 57.064 58.100 -0.033 0.000 1.119 269 Y CB 0.590 39.023 38.460 -0.045 0.000 1.168 269 Y HN 0.453 nan 8.280 nan 0.000 0.439 270 L N 8.441 129.142 121.223 -0.870 0.000 2.456 270 L HA 0.359 4.700 4.340 0.002 0.000 0.272 270 L C -1.940 174.714 176.870 -0.361 0.000 1.189 270 L CA -1.833 52.478 54.840 -0.881 0.000 0.846 270 L CB -0.155 41.474 42.059 -0.716 0.000 1.111 270 L HN 0.525 nan 8.230 nan 0.000 0.475 271 P HA 0.200 nan 4.420 nan 0.000 0.278 271 P C 0.111 177.245 177.300 -0.276 0.000 1.258 271 P CA -0.487 62.454 63.100 -0.265 0.000 0.811 271 P CB 0.875 32.304 31.700 -0.450 0.000 1.063 272 S N 0.008 115.674 115.700 -0.057 0.000 2.461 272 S HA 0.006 4.477 4.470 0.002 0.000 0.228 272 S C 0.589 175.260 174.600 0.119 0.000 1.005 272 S CA 0.394 58.630 58.200 0.059 0.000 0.942 272 S CB -1.039 62.285 63.200 0.207 0.000 0.776 272 S HN 0.627 nan 8.310 nan 0.000 0.514 273 Y N -2.479 117.798 120.300 -0.038 0.000 2.615 273 Y HA 0.696 5.247 4.550 0.001 0.000 0.341 273 Y C -1.241 174.538 175.900 -0.202 0.000 1.089 273 Y CA -2.073 56.005 58.100 -0.037 0.000 1.049 273 Y CB 0.516 39.074 38.460 0.164 0.000 1.296 273 Y HN -0.101 nan 8.280 nan 0.000 0.470 274 Y N 1.216 121.689 120.300 0.289 0.000 2.783 274 Y HA 0.347 4.898 4.550 0.002 0.000 0.382 274 Y C -0.534 175.490 175.900 0.206 0.000 1.076 274 Y CA -0.329 57.870 58.100 0.165 0.000 1.530 274 Y CB 0.042 38.574 38.460 0.120 0.000 1.546 274 Y HN 0.787 nan 8.280 nan 0.000 0.537 275 H N 0.003 119.183 119.070 0.183 0.000 2.934 275 H HA 0.340 4.897 4.556 0.002 0.000 0.340 275 H C -1.146 174.258 175.328 0.126 0.000 1.008 275 H CA -1.223 54.916 56.048 0.152 0.000 1.317 275 H CB 1.077 30.920 29.762 0.134 0.000 1.670 275 H HN 0.307 nan 8.280 nan 0.000 0.516 276 L N 6.917 128.082 121.223 -0.097 0.000 2.640 276 L HA 0.057 4.398 4.340 0.002 0.000 0.280 276 L C -0.605 176.306 176.870 0.069 0.000 1.229 276 L CA 0.944 55.709 54.840 -0.125 0.000 0.919 276 L CB -0.257 41.662 42.059 -0.233 0.000 1.168 276 L HN 0.749 nan 8.230 nan 0.000 0.496 277 H N 3.274 122.244 119.070 -0.168 0.000 2.974 277 H HA 0.617 5.173 4.556 0.001 0.000 0.366 277 H C -1.482 173.664 175.328 -0.304 0.000 1.155 277 H CA -1.133 54.811 56.048 -0.174 0.000 1.186 277 H CB 0.823 30.488 29.762 -0.161 0.000 1.799 277 H HN 0.340 nan 8.280 nan 0.000 0.541 278 V N 3.146 122.920 119.914 -0.235 0.000 2.555 278 V HA 0.206 4.327 4.120 0.002 0.000 0.302 278 V C 0.038 175.860 176.094 -0.453 0.000 1.038 278 V CA -0.735 61.340 62.300 -0.376 0.000 0.887 278 V CB 1.630 33.272 31.823 -0.301 0.000 0.991 278 V HN 0.773 nan 8.190 nan 0.000 0.434 279 H N 3.831 122.530 119.070 -0.618 0.000 2.502 279 H HA 0.438 4.995 4.556 0.001 0.000 0.327 279 H C -1.304 173.597 175.328 -0.713 0.000 1.099 279 H CA -0.052 55.583 56.048 -0.689 0.000 1.323 279 H CB 1.290 30.328 29.762 -1.206 0.000 1.450 279 H HN 0.437 nan 8.280 nan 0.000 0.502 280 F N 1.308 121.115 119.950 -0.239 0.000 2.445 280 F HA 0.235 4.763 4.527 0.001 0.000 0.348 280 F C 0.498 176.295 175.800 -0.005 0.000 1.125 280 F CA -0.643 57.297 58.000 -0.099 0.000 0.983 280 F CB 1.912 40.869 39.000 -0.071 0.000 1.198 280 F HN 0.372 nan 8.300 nan 0.000 0.436 281 T N 0.492 115.191 114.554 0.241 0.000 2.912 281 T HA 0.821 5.172 4.350 0.002 0.000 0.299 281 T C -0.376 174.458 174.700 0.223 0.000 1.052 281 T CA -0.930 61.364 62.100 0.323 0.000 0.996 281 T CB 1.586 70.797 68.868 0.572 0.000 1.070 281 T HN 0.785 nan 8.240 nan 0.000 0.465 282 A N 3.081 125.985 122.820 0.140 0.000 2.531 282 A HA 0.395 4.716 4.320 0.002 0.000 0.236 282 A C 1.422 179.093 177.584 0.145 0.000 1.062 282 A CA -0.509 51.591 52.037 0.104 0.000 0.760 282 A CB -0.242 18.765 19.000 0.011 0.000 0.995 282 A HN 0.944 nan 8.150 nan 0.000 0.501 283 L N 2.998 124.283 121.223 0.103 0.000 2.131 283 L HA -0.039 4.302 4.340 0.002 0.000 0.210 283 L C 2.398 179.307 176.870 0.065 0.000 1.092 283 L CA 2.540 57.419 54.840 0.065 0.000 0.759 283 L CB -1.008 41.064 42.059 0.021 0.000 0.903 283 L HN 0.861 nan 8.230 nan 0.000 0.435 284 G N -2.150 106.693 108.800 0.072 0.000 2.848 284 G HA2 -0.133 3.828 3.960 0.002 0.000 0.208 284 G HA3 -0.133 3.828 3.960 0.002 0.000 0.208 284 G C 0.826 175.815 174.900 0.149 0.000 1.152 284 G CA -0.280 44.865 45.100 0.074 0.000 0.789 284 G HN 0.295 nan 8.290 nan 0.000 0.531 295 A N 1.351 124.136 122.820 -0.059 0.000 2.293 295 A HA 0.622 4.943 4.320 0.002 0.000 0.302 295 A C -1.248 176.174 177.584 -0.270 0.000 1.119 295 A CA -0.184 51.873 52.037 0.034 0.000 0.823 295 A CB 0.397 19.275 19.000 -0.203 0.000 1.097 295 A HN 0.527 nan 8.150 nan 0.000 0.491 296 H N 1.821 120.974 119.070 0.138 0.000 2.924 296 H HA 0.272 4.829 4.556 0.002 0.000 0.333 296 H C -1.025 174.343 175.328 0.067 0.000 0.979 296 H CA -0.413 55.684 56.048 0.081 0.000 1.326 296 H CB 1.202 31.001 29.762 0.062 0.000 1.600 296 H HN 0.543 nan 8.280 nan 0.000 0.520 297 L N 3.901 125.194 121.223 0.116 0.000 2.455 297 L HA -0.024 4.317 4.340 0.002 0.000 0.272 297 L C 2.016 178.898 176.870 0.021 0.000 1.174 297 L CA 0.005 54.885 54.840 0.067 0.000 0.869 297 L CB 1.015 43.088 42.059 0.023 0.000 1.130 297 L HN 0.526 nan 8.230 nan 0.000 0.474 298 L N 3.171 124.366 121.223 -0.046 0.000 2.083 298 L HA -0.230 4.111 4.340 0.002 0.000 0.209 298 L C 2.501 179.315 176.870 -0.093 0.000 1.083 298 L CA 1.734 56.506 54.840 -0.113 0.000 0.752 298 L CB -0.084 41.849 42.059 -0.210 0.000 0.899 298 L HN 0.932 nan 8.230 nan 0.000 0.433 299 A N -0.508 122.265 122.820 -0.079 0.000 1.933 299 A HA -0.238 4.083 4.320 0.002 0.000 0.218 299 A C 2.038 179.604 177.584 -0.030 0.000 1.175 299 A CA 1.696 53.697 52.037 -0.060 0.000 0.628 299 A CB -0.397 18.578 19.000 -0.043 0.000 0.814 299 A HN 0.553 nan 8.150 nan 0.000 0.444 300 E N -0.495 119.699 120.200 -0.011 0.000 2.107 300 E HA -0.070 4.281 4.350 0.002 0.000 0.191 300 E C 1.969 178.575 176.600 0.010 0.000 0.982 300 E CA 0.940 57.343 56.400 0.004 0.000 0.809 300 E CB -0.176 29.542 29.700 0.030 0.000 0.756 300 E HN 0.390 nan 8.360 nan 0.000 0.459 301 V N 1.649 121.577 119.914 0.022 0.000 2.332 301 V HA -0.288 3.833 4.120 0.002 0.000 0.248 301 V C 2.236 178.345 176.094 0.025 0.000 1.055 301 V CA 1.599 63.922 62.300 0.039 0.000 1.038 301 V CB -0.386 31.370 31.823 -0.112 0.000 0.651 301 V HN 0.267 nan 8.190 nan 0.000 0.450 302 I N -0.290 120.267 120.570 -0.022 0.000 2.179 302 I HA -0.266 3.905 4.170 0.002 0.000 0.242 302 I C 2.547 178.658 176.117 -0.008 0.000 1.088 302 I CA 1.816 63.106 61.300 -0.017 0.000 1.357 302 I CB -0.381 37.597 38.000 -0.036 0.000 1.051 302 I HN 0.357 nan 8.210 nan 0.000 0.409 303 E N 0.552 120.740 120.200 -0.019 0.000 2.150 303 E HA -0.187 4.164 4.350 0.002 0.000 0.193 303 E C 1.896 178.463 176.600 -0.055 0.000 0.985 303 E CA 0.861 57.246 56.400 -0.024 0.000 0.814 303 E CB -0.068 29.621 29.700 -0.019 0.000 0.752 303 E HN 0.432 nan 8.360 nan 0.000 0.466 304 N N 0.734 119.368 118.700 -0.111 0.000 2.104 304 N HA -0.147 4.594 4.740 0.002 0.000 0.190 304 N C 1.869 177.285 175.510 -0.157 0.000 1.024 304 N CA 0.933 53.819 53.050 -0.274 0.000 0.853 304 N CB -0.217 37.858 38.487 -0.686 0.000 1.008 304 N HN 0.172 nan 8.380 nan 0.000 0.424 305 L N 1.176 122.377 121.223 -0.037 0.000 2.093 305 L HA -0.106 4.235 4.340 0.002 0.000 0.208 305 L C 2.063 178.942 176.870 0.016 0.000 1.085 305 L CA 1.049 55.907 54.840 0.031 0.000 0.755 305 L CB -0.304 41.802 42.059 0.077 0.000 0.904 305 L HN 0.178 nan 8.230 nan 0.000 0.435 306 E N -0.877 119.326 120.200 0.004 0.000 2.150 306 E HA -0.201 4.150 4.350 0.002 0.000 0.193 306 E C 2.234 178.836 176.600 0.003 0.000 0.985 306 E CA 1.401 57.805 56.400 0.007 0.000 0.814 306 E CB -0.075 29.629 29.700 0.007 0.000 0.752 306 E HN 0.536 nan 8.360 nan 0.000 0.466 307 C N 0.370 119.667 119.300 -0.006 0.000 2.507 307 C HA 0.041 4.502 4.460 0.002 0.000 0.280 307 C C 0.818 175.814 174.990 0.010 0.000 1.345 307 C CA -0.143 58.874 59.018 -0.001 0.000 1.736 307 C CB -0.112 27.623 27.740 -0.007 0.000 2.060 307 C HN 0.296 nan 8.230 nan 0.000 0.498 308 D N -0.850 119.559 120.400 0.015 0.000 2.336 308 D HA 0.257 4.898 4.640 0.002 0.000 0.248 308 D C -2.058 174.267 176.300 0.041 0.000 1.326 308 D CA -1.447 52.574 54.000 0.034 0.000 0.973 308 D CB 1.062 41.907 40.800 0.075 0.000 1.255 308 D HN -0.089 nan 8.370 nan 0.000 0.558 309 P HA -0.087 nan 4.420 nan 0.000 0.217 309 P C 0.778 178.111 177.300 0.055 0.000 1.148 309 P CA 0.959 64.084 63.100 0.041 0.000 0.828 309 P CB 0.263 31.979 31.700 0.026 0.000 0.783 310 R N -2.317 118.206 120.500 0.038 0.000 2.388 310 R HA 0.087 4.427 4.340 0.002 0.000 0.247 310 R C 1.673 177.976 176.300 0.005 0.000 0.931 310 R CA -0.052 56.065 56.100 0.029 0.000 1.082 310 R CB -0.803 29.502 30.300 0.008 0.000 1.135 310 R HN 0.375 nan 8.270 nan 0.000 0.525 311 H N 0.329 119.321 119.070 -0.129 0.000 2.289 311 H HA -0.215 4.342 4.556 0.002 0.000 0.294 311 H C 0.939 176.034 175.328 -0.388 0.000 1.095 311 H CA 2.175 58.040 56.048 -0.305 0.000 1.256 311 H CB -0.007 29.471 29.762 -0.473 0.000 1.359 311 H HN 0.228 nan 8.280 nan 0.000 0.487 312 Y N -0.706 119.644 120.300 0.083 0.000 2.546 312 Y HA -0.023 4.528 4.550 0.002 0.000 0.287 312 Y C 1.988 177.807 175.900 -0.136 0.000 1.158 312 Y CA 0.216 58.282 58.100 -0.056 0.000 1.307 312 Y CB 0.408 38.801 38.460 -0.112 0.000 1.036 312 Y HN 0.314 nan 8.280 nan 0.000 0.532 313 Q N -0.670 119.142 119.800 0.021 0.000 2.339 313 Q HA -0.012 4.329 4.340 0.002 0.000 0.205 313 Q C 1.708 177.700 176.000 -0.014 0.000 0.925 313 Q CA 0.827 56.636 55.803 0.010 0.000 0.898 313 Q CB 0.255 29.021 28.738 0.047 0.000 1.013 313 Q HN 0.485 nan 8.270 nan 0.000 0.504 314 Q N -0.764 118.992 119.800 -0.073 0.000 2.390 314 Q HA 0.155 4.496 4.340 0.002 0.000 0.216 314 Q C 0.212 176.134 176.000 -0.130 0.000 0.916 314 Q CA 0.070 55.823 55.803 -0.083 0.000 0.911 314 Q CB 0.674 29.358 28.738 -0.090 0.000 1.035 314 Q HN 0.052 nan 8.270 nan 0.000 0.541 315 R N 1.177 121.530 120.500 -0.246 0.000 2.577 315 R HA 0.269 4.610 4.340 0.002 0.000 0.269 315 R C -0.134 176.080 176.300 -0.143 0.000 1.084 315 R CA 0.143 56.072 56.100 -0.285 0.000 1.163 315 R CB 0.331 30.257 30.300 -0.623 0.000 1.100 315 R HN -0.042 nan 8.270 nan 0.000 0.547 316 T N 2.879 117.380 114.554 -0.089 0.000 2.806 316 T HA 0.348 4.699 4.350 0.002 0.000 0.290 316 T C 0.346 175.080 174.700 0.056 0.000 0.966 316 T CA -0.354 61.747 62.100 0.001 0.000 1.060 316 T CB 0.639 69.508 68.868 0.002 0.000 0.927 316 T HN 0.111 nan 8.240 nan 0.000 0.485 317 M N 2.715 122.404 119.600 0.149 0.000 2.404 317 M HA 0.402 4.883 4.480 0.002 0.000 0.338 317 M C 0.080 176.570 176.300 0.318 0.000 1.150 317 M CA -0.528 54.945 55.300 0.289 0.000 1.016 317 M CB 1.557 34.380 32.600 0.371 0.000 1.672 317 M HN 0.454 nan 8.290 nan 0.000 0.448 318 T N 4.333 119.084 114.554 0.328 0.000 2.807 318 T HA 0.828 5.179 4.350 0.002 0.000 0.279 318 T C -0.812 174.058 174.700 0.284 0.000 0.993 318 T CA -0.361 61.824 62.100 0.141 0.000 0.970 318 T CB 0.770 69.683 68.868 0.074 0.000 0.950 318 T HN 0.534 nan 8.240 nan 0.000 0.441 319 F N -0.052 119.956 119.950 0.096 0.000 2.711 319 F HA 0.876 5.404 4.527 0.001 0.000 0.313 319 F C -0.887 174.918 175.800 0.008 0.000 1.141 319 F CA -1.877 56.152 58.000 0.048 0.000 0.941 319 F CB 0.737 39.761 39.000 0.040 0.000 1.349 319 F HN 0.599 nan 8.300 nan 0.000 0.464 320 A N 1.880 124.811 122.820 0.185 0.000 2.312 320 A HA 0.867 5.187 4.320 0.002 0.000 0.326 320 A C -1.242 176.435 177.584 0.154 0.000 1.172 320 A CA -0.701 51.383 52.037 0.077 0.000 0.821 320 A CB 0.884 19.899 19.000 0.026 0.000 1.166 320 A HN 0.784 nan 8.150 nan 0.000 0.493 321 L N 1.498 122.776 121.223 0.091 0.000 2.333 321 L HA 0.529 4.870 4.340 0.002 0.000 0.263 321 L C 0.299 177.192 176.870 0.038 0.000 1.014 321 L CA -0.942 53.955 54.840 0.095 0.000 0.820 321 L CB 1.910 44.041 42.059 0.119 0.000 1.352 321 L HN 0.800 nan 8.230 nan 0.000 0.421 322 R N 0.518 121.037 120.500 0.031 0.000 2.679 322 R HA 0.112 4.453 4.340 0.002 0.000 0.268 322 R C 0.979 177.284 176.300 0.009 0.000 1.044 322 R CA 0.340 56.447 56.100 0.011 0.000 1.105 322 R CB 0.470 30.775 30.300 0.008 0.000 0.989 322 R HN 0.830 nan 8.270 nan 0.000 0.447 323 A N 2.438 125.258 122.820 -0.001 0.000 1.972 323 A HA -0.198 4.123 4.320 0.002 0.000 0.219 323 A C 1.274 178.856 177.584 -0.003 0.000 1.169 323 A CA 1.877 53.911 52.037 -0.005 0.000 0.635 323 A CB -0.339 18.657 19.000 -0.008 0.000 0.810 323 A HN 0.875 nan 8.150 nan 0.000 0.446 324 D N -0.700 119.700 120.400 0.000 0.000 2.339 324 D HA 0.020 4.661 4.640 0.002 0.000 0.217 324 D C 0.047 176.352 176.300 0.007 0.000 1.050 324 D CA -0.199 53.801 54.000 0.001 0.000 0.856 324 D CB -0.409 40.391 40.800 0.001 0.000 0.922 324 D HN 0.216 nan 8.370 nan 0.000 0.518 325 D N 1.244 121.653 120.400 0.015 0.000 2.434 325 D HA 0.016 4.657 4.640 0.002 0.000 0.252 325 D C -1.394 174.908 176.300 0.002 0.000 1.185 325 D CA -1.657 52.361 54.000 0.030 0.000 0.886 325 D CB 1.709 42.541 40.800 0.053 0.000 1.148 325 D HN -0.070 nan 8.370 nan 0.000 0.483 326 P HA -0.166 nan 4.420 nan 0.000 0.216 326 P C 1.585 178.763 177.300 -0.204 0.000 1.150 326 P CA 0.421 63.471 63.100 -0.084 0.000 0.843 326 P CB 0.163 31.832 31.700 -0.050 0.000 0.787 327 L N -0.778 120.306 121.223 -0.233 0.000 2.042 327 L HA -0.163 4.178 4.340 0.002 0.000 0.210 327 L C 2.130 178.965 176.870 -0.058 0.000 1.076 327 L CA 1.732 56.449 54.840 -0.205 0.000 0.749 327 L CB -1.561 40.515 42.059 0.028 0.000 0.893 327 L HN -0.117 nan 8.230 nan 0.000 0.432 328 L N -0.134 121.082 121.223 -0.012 0.000 1.989 328 L HA -0.229 4.112 4.340 0.002 0.000 0.211 328 L C 2.590 179.442 176.870 -0.030 0.000 1.071 328 L CA 2.296 57.133 54.840 -0.006 0.000 0.749 328 L CB -0.928 41.130 42.059 -0.001 0.000 0.890 328 L HN 0.339 nan 8.230 nan 0.000 0.431 329 K N -0.464 119.911 120.400 -0.042 0.000 2.063 329 K HA -0.150 4.171 4.320 0.002 0.000 0.208 329 K C 2.027 178.597 176.600 -0.049 0.000 1.048 329 K CA 1.819 58.080 56.287 -0.042 0.000 0.928 329 K CB -0.527 31.948 32.500 -0.042 0.000 0.713 329 K HN 0.432 nan 8.250 nan 0.000 0.442 330 L N 0.042 121.220 121.223 -0.076 0.000 2.083 330 L HA -0.159 4.182 4.340 0.002 0.000 0.209 330 L C 2.284 179.133 176.870 -0.035 0.000 1.083 330 L CA 1.096 55.894 54.840 -0.070 0.000 0.752 330 L CB -0.323 41.661 42.059 -0.125 0.000 0.899 330 L HN 0.187 nan 8.230 nan 0.000 0.433 331 L N -1.199 120.011 121.223 -0.021 0.000 2.131 331 L HA -0.160 4.181 4.340 0.002 0.000 0.206 331 L C 2.630 179.493 176.870 -0.012 0.000 1.087 331 L CA 0.940 55.781 54.840 0.001 0.000 0.767 331 L CB -0.350 41.721 42.059 0.021 0.000 0.917 331 L HN 0.276 nan 8.230 nan 0.000 0.441 332 Q N -0.091 119.695 119.800 -0.023 0.000 2.084 332 Q HA -0.225 4.115 4.340 0.002 0.000 0.202 332 Q C 2.070 178.059 176.000 -0.019 0.000 0.978 332 Q CA 1.525 57.313 55.803 -0.025 0.000 0.844 332 Q CB -0.020 28.701 28.738 -0.027 0.000 0.898 332 Q HN 0.525 nan 8.270 nan 0.000 0.426 333 E N 0.400 120.588 120.200 -0.019 0.000 2.072 333 E HA -0.165 4.186 4.350 0.002 0.000 0.191 333 E C 1.973 178.567 176.600 -0.011 0.000 0.985 333 E CA 0.853 57.243 56.400 -0.016 0.000 0.801 333 E CB -0.112 29.577 29.700 -0.018 0.000 0.750 333 E HN 0.337 nan 8.360 nan 0.000 0.452 334 A N 1.183 123.998 122.820 -0.009 0.000 1.933 334 A HA -0.244 4.077 4.320 0.002 0.000 0.218 334 A C 1.978 179.561 177.584 -0.002 0.000 1.175 334 A CA 1.425 53.460 52.037 -0.002 0.000 0.628 334 A CB -0.335 18.667 19.000 0.004 0.000 0.814 334 A HN 0.185 nan 8.150 nan 0.000 0.444 335 Q N -0.573 119.224 119.800 -0.005 0.000 2.398 335 Q HA -0.012 4.329 4.340 0.002 0.000 0.204 335 Q C 1.195 177.190 176.000 -0.009 0.000 0.932 335 Q CA 0.582 56.381 55.803 -0.006 0.000 0.916 335 Q CB 0.075 28.807 28.738 -0.011 0.000 1.024 335 Q HN 0.939 nan 8.270 nan 0.000 0.504 336 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 336 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 336 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 336 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 336 Q HN 0.000 nan 8.270 nan 0.000 0.481