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 1nxk_1_D DATA FIRST_RESID 43 DATA SEQUENCE FPQFHVKSGL QIKKNAIIDD YKVTSQVLGL GINGKVLQIF NKRTQEKFAL DATA SEQUENCE KXLQDCPKAR REVELHWRAS QCPHIVRIVD VYENLYAGRK CLLIVXECLD DATA SEQUENCE GGELFSRIQD RXXXXFTERE ASEIXKSIGE AIQYLHSINI AHRDVKPENL DATA SEQUENCE LYTSKRPNAI LKLTDFGFAK ETTXXXXXXX XCYTPYYVAP EVLGPEKYDK DATA SEQUENCE SCDXWSLGVI XYILLCGYPP FYSNHGLAIS PGXKTRIRXG QYEFPNPEWS DATA SEQUENCE EVSEEVKXLI RNLLKTEPTQ RXTITEFXNH PWIXQSTKVP QTPLHTSRVL 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 43 F HA 0.000 nan 4.527 nan 0.000 0.279 43 F C 0.000 175.868 175.800 0.113 0.000 0.967 43 F CA 0.000 58.045 58.000 0.075 0.000 1.383 43 F CB 0.000 39.034 39.000 0.056 0.000 1.145 44 P HA 0.214 nan 4.420 nan 0.000 0.220 44 P C 0.315 177.547 177.300 -0.113 0.000 1.778 44 P CA 0.152 63.069 63.100 -0.305 0.000 0.912 44 P CB 0.745 32.213 31.700 -0.386 0.000 1.861 45 Q N 0.050 120.143 119.800 0.488 0.000 2.133 45 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 45 Q C 1.595 177.744 176.000 0.249 0.000 0.991 45 Q CA 1.788 57.907 55.803 0.525 0.000 0.867 45 Q CB -0.507 28.463 28.738 0.388 0.000 0.911 45 Q HN 0.547 nan 8.270 nan 0.000 0.417 46 F N -1.271 118.736 119.950 0.095 0.000 2.250 46 F HA -0.202 4.325 4.527 0.000 0.000 0.301 46 F C 1.640 177.443 175.800 0.004 0.000 1.077 46 F CA 1.196 59.200 58.000 0.006 0.000 1.348 46 F CB -0.449 38.499 39.000 -0.086 0.000 1.040 46 F HN 0.119 nan 8.300 nan 0.000 0.509 47 H N 0.726 119.187 119.070 -1.014 0.000 2.563 47 H HA 0.222 4.778 4.556 0.000 0.000 0.272 47 H C -0.071 175.117 175.328 -0.234 0.000 1.005 47 H CA 0.220 55.822 56.048 -0.742 0.000 1.171 47 H CB -0.382 28.879 29.762 -0.834 0.000 1.351 47 H HN 0.136 nan 8.280 nan 0.000 0.602 48 V N 2.255 122.189 119.914 0.033 0.000 2.320 48 V HA 0.117 4.237 4.120 0.000 0.000 0.265 48 V C 0.626 176.770 176.094 0.084 0.000 1.048 48 V CA -0.564 61.791 62.300 0.091 0.000 0.865 48 V CB 1.303 33.216 31.823 0.150 0.000 1.043 48 V HN 0.101 nan 8.190 nan 0.000 0.474 49 K N 3.054 123.499 120.400 0.076 0.000 2.095 49 K HA 0.557 4.877 4.320 0.000 0.000 0.252 49 K C 0.495 177.168 176.600 0.121 0.000 0.977 49 K CA -0.411 55.925 56.287 0.081 0.000 0.900 49 K CB 1.486 34.011 32.500 0.043 0.000 1.060 49 K HN 0.690 nan 8.250 nan 0.000 0.449 50 S N 1.086 116.879 115.700 0.155 0.000 2.601 50 S HA 0.376 4.846 4.470 0.000 0.000 0.271 50 S C 0.598 175.384 174.600 0.310 0.000 1.305 50 S CA -0.588 57.722 58.200 0.183 0.000 1.022 50 S CB 1.236 64.530 63.200 0.156 0.000 0.940 50 S HN 0.730 nan 8.310 nan 0.000 0.525 51 G N 0.407 109.333 108.800 0.209 0.000 2.570 51 G HA2 0.412 4.372 3.960 0.000 0.000 0.276 51 G HA3 0.412 4.372 3.960 0.000 0.000 0.276 51 G C -0.756 174.123 174.900 -0.035 0.000 1.346 51 G CA -0.689 44.527 45.100 0.194 0.000 1.034 51 G HN 0.823 nan 8.290 nan 0.000 0.512 52 L N -0.559 120.388 121.223 -0.461 0.000 2.276 52 L HA 0.485 4.825 4.340 0.000 0.000 0.286 52 L C -0.122 176.435 176.870 -0.522 0.000 1.024 52 L CA -0.731 53.521 54.840 -0.980 0.000 0.826 52 L CB 1.574 42.726 42.059 -1.512 0.000 1.211 52 L HN 0.413 nan 8.230 nan 0.000 0.422 53 Q N 5.285 124.833 119.800 -0.420 0.000 2.503 53 Q HA 0.411 4.751 4.340 0.000 0.000 0.227 53 Q C -0.608 175.217 176.000 -0.292 0.000 1.109 53 Q CA -0.094 55.545 55.803 -0.274 0.000 0.922 53 Q CB 0.048 28.674 28.738 -0.187 0.000 1.249 53 Q HN 0.691 nan 8.270 nan 0.000 0.530 54 I N 2.845 123.252 120.570 -0.273 0.000 2.872 54 I HA -0.057 4.113 4.170 0.000 0.000 0.291 54 I C 0.542 176.532 176.117 -0.212 0.000 1.216 54 I CA 0.429 61.577 61.300 -0.253 0.000 1.424 54 I CB 0.464 38.353 38.000 -0.185 0.000 1.351 54 I HN 0.431 nan 8.210 nan 0.000 0.592 55 K N 5.375 125.620 120.400 -0.259 0.000 2.123 55 K HA 0.328 4.648 4.320 0.000 0.000 0.259 55 K C 0.163 176.749 176.600 -0.024 0.000 0.960 55 K CA -0.898 55.280 56.287 -0.182 0.000 0.872 55 K CB 1.681 33.974 32.500 -0.344 0.000 1.079 55 K HN 0.339 nan 8.250 nan 0.000 0.440 56 K N 0.828 121.243 120.400 0.025 0.000 2.354 56 K HA 0.023 4.343 4.320 0.000 0.000 0.194 56 K C 0.142 176.802 176.600 0.100 0.000 1.038 56 K CA 0.185 56.507 56.287 0.058 0.000 1.052 56 K CB -0.245 32.268 32.500 0.022 0.000 0.861 56 K HN 0.713 nan 8.250 nan 0.000 0.535 57 N N 0.813 119.593 118.700 0.134 0.000 2.508 57 N HA 0.173 4.913 4.740 0.000 0.000 0.264 57 N C -0.327 175.260 175.510 0.129 0.000 1.216 57 N CA -0.221 52.901 53.050 0.121 0.000 0.943 57 N CB 0.583 39.135 38.487 0.108 0.000 1.113 57 N HN 0.000 nan 8.380 nan 0.000 0.447 58 A N 2.274 125.122 122.820 0.046 0.000 2.580 58 A HA -0.034 4.286 4.320 0.000 0.000 0.244 58 A C 1.317 178.838 177.584 -0.105 0.000 1.045 58 A CA -0.320 51.711 52.037 -0.011 0.000 0.761 58 A CB -0.683 18.310 19.000 -0.011 0.000 0.962 58 A HN 0.964 nan 8.150 nan 0.000 0.512 59 I N 3.180 123.587 120.570 -0.272 0.000 2.423 59 I HA -0.238 3.932 4.170 0.000 0.000 0.254 59 I C 1.873 177.857 176.117 -0.221 0.000 1.151 59 I CA 1.902 62.841 61.300 -0.602 0.000 1.421 59 I CB -0.071 37.497 38.000 -0.720 0.000 1.079 59 I HN 0.855 nan 8.210 nan 0.000 0.431 60 I N -2.199 118.310 120.570 -0.101 0.000 3.083 60 I HA -0.164 4.007 4.170 0.000 0.000 0.273 60 I C 1.249 177.352 176.117 -0.022 0.000 1.297 60 I CA 0.966 62.251 61.300 -0.025 0.000 1.452 60 I CB -0.703 37.295 38.000 -0.003 0.000 1.078 60 I HN 0.063 nan 8.210 nan 0.000 0.484 61 D N 1.665 122.041 120.400 -0.040 0.000 2.277 61 D HA -0.087 4.554 4.640 0.000 0.000 0.208 61 D C 1.338 177.606 176.300 -0.054 0.000 0.962 61 D CA 0.966 54.949 54.000 -0.029 0.000 0.865 61 D CB 0.016 40.810 40.800 -0.010 0.000 0.939 61 D HN 0.512 nan 8.370 nan 0.000 0.510 62 D N -1.753 118.594 120.400 -0.088 0.000 2.473 62 D HA 0.058 4.698 4.640 0.000 0.000 0.230 62 D C -0.007 176.045 176.300 -0.413 0.000 1.097 62 D CA 0.126 53.984 54.000 -0.237 0.000 0.861 62 D CB 0.764 41.406 40.800 -0.263 0.000 1.114 62 D HN 0.202 nan 8.370 nan 0.000 0.500 63 Y N 0.329 120.594 120.300 -0.059 0.000 2.605 63 Y HA 0.533 5.083 4.550 0.000 0.000 0.343 63 Y C 0.658 176.572 175.900 0.023 0.000 1.036 63 Y CA -1.229 56.865 58.100 -0.010 0.000 1.065 63 Y CB 1.178 39.605 38.460 -0.054 0.000 1.288 63 Y HN -0.388 nan 8.280 nan 0.000 0.481 64 K N 0.766 121.332 120.400 0.276 0.000 2.263 64 K HA 0.688 5.008 4.320 0.000 0.000 0.272 64 K C -1.188 175.549 176.600 0.229 0.000 1.033 64 K CA -0.637 55.779 56.287 0.216 0.000 0.884 64 K CB 0.592 33.233 32.500 0.235 0.000 1.107 64 K HN 0.514 nan 8.250 nan 0.000 0.460 65 V N 3.333 123.333 119.914 0.144 0.000 2.406 65 V HA 0.459 4.579 4.120 0.000 0.000 0.272 65 V C 1.017 177.185 176.094 0.124 0.000 1.043 65 V CA -0.129 62.234 62.300 0.105 0.000 0.915 65 V CB 1.032 32.885 31.823 0.050 0.000 0.988 65 V HN 1.040 nan 8.190 nan 0.000 0.466 66 T N 1.363 116.002 114.554 0.143 0.000 2.937 66 T HA 0.372 4.722 4.350 0.000 0.000 0.283 66 T C 0.760 175.513 174.700 0.089 0.000 1.012 66 T CA 0.025 62.214 62.100 0.148 0.000 0.997 66 T CB 1.818 70.838 68.868 0.254 0.000 1.136 66 T HN 0.636 nan 8.240 nan 0.000 0.551 67 S N -0.596 115.153 115.700 0.081 0.000 2.575 67 S HA 0.194 4.664 4.470 0.000 0.000 0.237 67 S C 0.530 175.159 174.600 0.049 0.000 0.975 67 S CA -0.558 57.673 58.200 0.052 0.000 0.960 67 S CB -0.383 62.845 63.200 0.047 0.000 0.822 67 S HN 0.804 nan 8.310 nan 0.000 0.472 68 Q N 2.304 122.144 119.800 0.067 0.000 2.369 68 Q HA 0.264 4.604 4.340 0.000 0.000 0.247 68 Q C -1.040 174.981 176.000 0.035 0.000 1.083 68 Q CA -0.224 55.615 55.803 0.060 0.000 0.905 68 Q CB 0.478 29.272 28.738 0.092 0.000 1.305 68 Q HN 0.252 nan 8.270 nan 0.000 0.465 69 V N 7.015 126.943 119.914 0.024 0.000 2.415 69 V HA -0.059 4.061 4.120 0.000 0.000 0.267 69 V C 1.540 177.642 176.094 0.013 0.000 1.042 69 V CA 0.260 62.567 62.300 0.011 0.000 1.000 69 V CB 0.462 32.289 31.823 0.007 0.000 1.015 69 V HN 0.920 nan 8.190 nan 0.000 0.478 70 L N 4.206 125.433 121.223 0.007 0.000 1.989 70 L HA 0.064 4.404 4.340 0.000 0.000 0.211 70 L C 1.319 178.198 176.870 0.014 0.000 1.071 70 L CA 1.975 56.821 54.840 0.010 0.000 0.749 70 L CB -0.279 41.781 42.059 0.003 0.000 0.890 70 L HN 0.826 nan 8.230 nan 0.000 0.431 71 G N -1.772 107.034 108.800 0.009 0.000 2.570 71 G HA2 0.522 4.482 3.960 0.000 0.000 0.310 71 G HA3 0.522 4.482 3.960 0.000 0.000 0.310 71 G C -1.852 173.050 174.900 0.004 0.000 1.266 71 G CA -0.713 44.394 45.100 0.011 0.000 0.825 71 G HN -0.070 nan 8.290 nan 0.000 0.483 72 L N 1.444 122.670 121.223 0.005 0.000 2.427 72 L HA 0.584 4.924 4.340 0.000 0.000 0.264 72 L C 0.869 177.734 176.870 -0.008 0.000 0.989 72 L CA -0.662 54.177 54.840 -0.003 0.000 0.865 72 L CB 1.345 43.406 42.059 0.002 0.000 1.209 72 L HN 0.788 nan 8.230 nan 0.000 0.430 73 G N 2.469 111.258 108.800 -0.018 0.000 2.508 73 G HA2 0.546 4.506 3.960 0.000 0.000 0.278 73 G HA3 0.546 4.506 3.960 0.000 0.000 0.278 73 G C 0.039 174.892 174.900 -0.079 0.000 1.389 73 G CA -0.787 44.291 45.100 -0.037 0.000 1.050 73 G HN 0.421 nan 8.290 nan 0.000 0.522 74 I N 1.500 121.974 120.570 -0.160 0.000 2.494 74 I HA -0.007 4.163 4.170 0.000 0.000 0.289 74 I C 0.188 176.215 176.117 -0.152 0.000 1.106 74 I CA 0.117 61.264 61.300 -0.255 0.000 1.369 74 I CB 0.208 37.851 38.000 -0.595 0.000 1.410 74 I HN 0.529 nan 8.210 nan 0.000 0.523 75 N N 4.078 122.724 118.700 -0.089 0.000 2.878 75 N HA -0.135 4.605 4.740 0.000 0.000 0.247 75 N C -0.066 175.422 175.510 -0.037 0.000 1.021 75 N CA 1.024 54.046 53.050 -0.047 0.000 0.873 75 N CB -1.261 37.200 38.487 -0.044 0.000 1.128 75 N HN 0.899 nan 8.380 nan 0.000 0.571 76 G N -0.032 108.744 108.800 -0.039 0.000 2.596 76 G HA2 0.420 4.380 3.960 0.000 0.000 0.296 76 G HA3 0.420 4.380 3.960 0.000 0.000 0.296 76 G C -1.062 173.819 174.900 -0.031 0.000 1.513 76 G CA -0.668 44.411 45.100 -0.035 0.000 0.851 76 G HN 0.296 nan 8.290 nan 0.000 0.548 77 K N 0.366 120.745 120.400 -0.036 0.000 2.143 77 K HA 0.709 5.029 4.320 0.000 0.000 0.272 77 K C -0.616 175.968 176.600 -0.028 0.000 1.001 77 K CA -0.729 55.541 56.287 -0.028 0.000 0.915 77 K CB 2.241 34.722 32.500 -0.033 0.000 1.047 77 K HN 0.178 nan 8.250 nan 0.000 0.458 78 V N 4.701 124.606 119.914 -0.016 0.000 2.439 78 V HA 0.288 4.408 4.120 0.000 0.000 0.282 78 V C 0.041 176.122 176.094 -0.020 0.000 1.039 78 V CA -0.739 61.552 62.300 -0.015 0.000 0.913 78 V CB 0.830 32.653 31.823 0.000 0.000 0.983 78 V HN 0.653 nan 8.190 nan 0.000 0.460 79 L N 3.449 124.653 121.223 -0.032 0.000 2.322 79 L HA 0.585 4.925 4.340 0.000 0.000 0.269 79 L C -0.247 176.592 176.870 -0.052 0.000 1.012 79 L CA -0.826 53.995 54.840 -0.032 0.000 0.815 79 L CB 1.949 43.987 42.059 -0.034 0.000 1.295 79 L HN 0.564 nan 8.230 nan 0.000 0.438 80 Q N 2.516 122.286 119.800 -0.050 0.000 2.274 80 Q HA 0.598 4.938 4.340 0.000 0.000 0.256 80 Q C -1.043 174.845 176.000 -0.185 0.000 0.927 80 Q CA -0.166 55.553 55.803 -0.140 0.000 0.939 80 Q CB 1.095 29.779 28.738 -0.090 0.000 1.201 80 Q HN 0.473 nan 8.270 nan 0.000 0.426 81 I N -0.363 120.012 120.570 -0.325 0.000 2.828 81 I HA 0.692 4.862 4.170 0.000 0.000 0.302 81 I C -1.349 174.547 176.117 -0.368 0.000 1.101 81 I CA -1.186 60.002 61.300 -0.188 0.000 1.031 81 I CB 1.852 39.802 38.000 -0.084 0.000 1.231 81 I HN 0.389 nan 8.210 nan 0.000 0.427 82 F N 2.142 122.224 119.950 0.220 0.000 2.520 82 F HA 0.427 4.954 4.527 0.000 0.000 0.322 82 F C 0.292 176.291 175.800 0.332 0.000 1.103 82 F CA -0.751 57.411 58.000 0.271 0.000 0.926 82 F CB 1.325 40.419 39.000 0.158 0.000 1.154 82 F HN 0.550 nan 8.300 nan 0.000 0.453 83 N N 2.971 121.999 118.700 0.547 0.000 2.447 83 N HA -0.004 4.736 4.740 0.000 0.000 0.263 83 N C 0.748 176.342 175.510 0.140 0.000 1.226 83 N CA 0.340 53.546 53.050 0.260 0.000 0.906 83 N CB 0.868 39.519 38.487 0.273 0.000 1.060 83 N HN 0.705 nan 8.380 nan 0.000 0.468 84 K N 2.872 123.273 120.400 0.001 0.000 2.147 84 K HA -0.171 4.149 4.320 0.000 0.000 0.205 84 K C 1.956 178.561 176.600 0.009 0.000 1.049 84 K CA 1.770 58.066 56.287 0.015 0.000 0.936 84 K CB 0.049 32.533 32.500 -0.027 0.000 0.722 84 K HN 0.630 nan 8.250 nan 0.000 0.446 85 R N 0.892 121.382 120.500 -0.017 0.000 1.909 85 R HA -0.028 4.312 4.340 0.000 0.000 0.173 85 R C 2.343 178.668 176.300 0.040 0.000 1.536 85 R CA 1.467 57.568 56.100 0.001 0.000 1.352 85 R CB -2.030 28.257 30.300 -0.021 0.000 0.888 85 R HN 0.395 nan 8.270 nan 0.000 0.503 86 T N -1.844 112.743 114.554 0.055 0.000 2.668 86 T HA -0.388 3.962 4.350 0.000 0.000 0.265 86 T C 1.469 176.238 174.700 0.114 0.000 1.041 86 T CA 2.854 65.009 62.100 0.092 0.000 1.160 86 T CB -0.472 68.480 68.868 0.141 0.000 0.857 86 T HN 1.016 nan 8.240 nan 0.000 0.455 87 Q N 0.462 120.355 119.800 0.156 0.000 2.488 87 Q HA -0.166 4.174 4.340 0.000 0.000 0.260 87 Q C -0.326 175.826 176.000 0.254 0.000 0.842 87 Q CA 0.983 56.900 55.803 0.190 0.000 1.161 87 Q CB -1.736 27.069 28.738 0.113 0.000 1.348 87 Q HN 0.967 nan 8.270 nan 0.000 0.639 88 E N -0.779 119.584 120.200 0.272 0.000 2.314 88 E HA 0.635 4.985 4.350 0.000 0.000 0.262 88 E C 0.021 176.738 176.600 0.195 0.000 1.093 88 E CA -0.183 56.325 56.400 0.180 0.000 0.908 88 E CB 0.681 30.401 29.700 0.034 0.000 1.091 88 E HN 0.243 nan 8.360 nan 0.000 0.425 89 K N 1.715 122.092 120.400 -0.038 0.000 2.174 89 K HA 0.483 4.803 4.320 0.000 0.000 0.275 89 K C -1.190 175.155 176.600 -0.426 0.000 1.015 89 K CA -0.248 55.901 56.287 -0.231 0.000 0.933 89 K CB 0.235 32.593 32.500 -0.237 0.000 1.025 89 K HN 0.421 nan 8.250 nan 0.000 0.463 90 F N -0.452 119.369 119.950 -0.215 0.000 2.613 90 F HA 0.612 5.139 4.527 0.000 0.000 0.310 90 F C 0.398 176.078 175.800 -0.200 0.000 1.085 90 F CA -0.952 56.959 58.000 -0.149 0.000 0.945 90 F CB 2.517 41.441 39.000 -0.126 0.000 1.298 90 F HN 0.669 nan 8.300 nan 0.000 0.455 91 A N 1.887 124.742 122.820 0.058 0.000 2.303 91 A HA 0.808 5.128 4.320 0.000 0.000 0.317 91 A C -1.678 175.892 177.584 -0.024 0.000 1.149 91 A CA -0.503 51.527 52.037 -0.011 0.000 0.822 91 A CB 1.197 20.201 19.000 0.006 0.000 1.131 91 A HN 0.719 nan 8.150 nan 0.000 0.493 92 L N 1.182 122.373 121.223 -0.054 0.000 2.410 92 L HA 0.637 4.977 4.340 0.000 0.000 0.270 92 L C -0.287 176.557 176.870 -0.043 0.000 0.983 92 L CA -0.261 54.536 54.840 -0.073 0.000 0.822 92 L CB 1.648 43.637 42.059 -0.117 0.000 1.285 92 L HN 0.836 nan 8.230 nan 0.000 0.409 96 Q N 1.402 121.201 119.800 -0.001 0.000 2.286 96 Q HA 0.163 4.503 4.340 0.000 0.000 0.257 96 Q C -0.599 175.410 176.000 0.015 0.000 0.941 96 Q CA -0.317 55.493 55.803 0.012 0.000 0.912 96 Q CB 1.239 29.985 28.738 0.013 0.000 1.192 96 Q HN 0.406 nan 8.270 nan 0.000 0.410 97 D N 3.177 123.589 120.400 0.020 0.000 2.401 97 D HA 0.185 4.825 4.640 0.000 0.000 0.254 97 D C -1.050 175.259 176.300 0.015 0.000 1.192 97 D CA 0.158 54.168 54.000 0.017 0.000 0.885 97 D CB -0.031 40.779 40.800 0.017 0.000 1.147 97 D HN 0.671 nan 8.370 nan 0.000 0.478 98 C N 2.126 121.434 119.300 0.014 0.000 3.253 98 C HA 0.387 4.847 4.460 0.000 0.000 0.342 98 C C -1.957 173.042 174.990 0.015 0.000 1.306 98 C CA -1.274 57.752 59.018 0.014 0.000 1.207 98 C CB 0.893 28.643 27.740 0.016 0.000 1.479 98 C HN 0.333 nan 8.230 nan 0.000 0.469 99 P HA -0.212 nan 4.420 nan 0.000 0.219 99 P C 1.485 178.799 177.300 0.023 0.000 1.158 99 P CA 2.244 65.355 63.100 0.017 0.000 0.895 99 P CB 0.092 31.802 31.700 0.016 0.000 0.792 100 K N -0.564 119.851 120.400 0.026 0.000 1.978 100 K HA -0.101 4.219 4.320 0.000 0.000 0.214 100 K C 2.151 178.770 176.600 0.032 0.000 1.049 100 K CA 1.915 58.221 56.287 0.033 0.000 0.939 100 K CB -1.578 30.942 32.500 0.033 0.000 0.721 100 K HN 0.055 nan 8.250 nan 0.000 0.441 101 A N 2.186 125.021 122.820 0.024 0.000 1.881 101 A HA -0.266 4.054 4.320 0.000 0.000 0.219 101 A C 2.199 179.800 177.584 0.028 0.000 1.215 101 A CA 2.181 54.232 52.037 0.023 0.000 0.648 101 A CB -0.555 18.454 19.000 0.015 0.000 0.832 101 A HN 0.260 nan 8.150 nan 0.000 0.455 102 R N -1.101 119.411 120.500 0.021 0.000 2.139 102 R HA -0.204 4.136 4.340 0.000 0.000 0.243 102 R C 2.617 178.936 176.300 0.032 0.000 1.145 102 R CA 1.875 57.985 56.100 0.016 0.000 0.976 102 R CB -0.737 29.568 30.300 0.008 0.000 0.866 102 R HN 0.668 nan 8.270 nan 0.000 0.449 103 R N 1.421 121.946 120.500 0.042 0.000 2.066 103 R HA -0.123 4.217 4.340 0.000 0.000 0.232 103 R C 1.935 178.285 176.300 0.084 0.000 1.131 103 R CA 1.661 57.795 56.100 0.058 0.000 0.955 103 R CB -1.164 29.170 30.300 0.057 0.000 0.851 103 R HN 0.506 nan 8.270 nan 0.000 0.432 104 E N 0.152 120.405 120.200 0.089 0.000 2.097 104 E HA -0.149 4.202 4.350 0.000 0.000 0.196 104 E C 1.981 178.667 176.600 0.143 0.000 1.000 104 E CA 1.630 58.109 56.400 0.130 0.000 0.804 104 E CB -0.117 29.647 29.700 0.107 0.000 0.740 104 E HN 0.342 nan 8.360 nan 0.000 0.454 105 V N 0.764 120.733 119.914 0.092 0.000 2.358 105 V HA -0.218 3.903 4.120 0.000 0.000 0.246 105 V C 2.625 178.788 176.094 0.114 0.000 1.047 105 V CA 2.406 64.749 62.300 0.072 0.000 1.035 105 V CB -0.592 31.234 31.823 0.005 0.000 0.658 105 V HN 0.533 nan 8.190 nan 0.000 0.452 106 E N -0.186 120.073 120.200 0.098 0.000 2.047 106 E HA -0.167 4.183 4.350 0.000 0.000 0.191 106 E C 2.036 178.739 176.600 0.172 0.000 0.987 106 E CA 1.545 58.026 56.400 0.135 0.000 0.799 106 E CB -0.570 29.180 29.700 0.084 0.000 0.752 106 E HN 0.612 nan 8.360 nan 0.000 0.449 107 L N -0.360 120.942 121.223 0.131 0.000 2.017 107 L HA -0.149 4.191 4.340 0.000 0.000 0.208 107 L C 2.930 179.800 176.870 -0.001 0.000 1.073 107 L CA 1.637 56.544 54.840 0.112 0.000 0.745 107 L CB -0.491 41.667 42.059 0.165 0.000 0.894 107 L HN 0.456 nan 8.230 nan 0.000 0.432 108 H N -0.369 118.567 119.070 -0.225 0.000 2.353 108 H HA -0.272 4.284 4.556 0.000 0.000 0.300 108 H C 1.953 177.096 175.328 -0.308 0.000 1.090 108 H CA 1.714 57.366 56.048 -0.660 0.000 1.327 108 H CB -0.394 29.126 29.762 -0.403 0.000 1.383 108 H HN 0.453 nan 8.280 nan 0.000 0.508 109 W N 2.119 123.378 121.300 -0.068 0.000 2.318 109 W HA -0.227 4.433 4.660 0.000 0.000 0.313 109 W C 2.200 178.714 176.519 -0.009 0.000 1.221 109 W CA 1.601 58.907 57.345 -0.065 0.000 1.266 109 W CB -0.100 29.323 29.460 -0.061 0.000 1.150 109 W HN 0.222 nan 8.180 nan 0.000 0.496 110 R N 0.110 120.580 120.500 -0.051 0.000 2.075 110 R HA -0.110 4.230 4.340 0.000 0.000 0.232 110 R C 2.431 178.709 176.300 -0.035 0.000 1.126 110 R CA 1.535 57.585 56.100 -0.084 0.000 0.963 110 R CB -1.098 29.231 30.300 0.048 0.000 0.858 110 R HN 0.140 nan 8.270 nan 0.000 0.435 111 A N 0.571 123.374 122.820 -0.030 0.000 2.125 111 A HA -0.142 4.178 4.320 0.000 0.000 0.219 111 A C 2.131 179.737 177.584 0.037 0.000 1.156 111 A CA 1.430 53.514 52.037 0.079 0.000 0.671 111 A CB -0.423 18.517 19.000 -0.102 0.000 0.794 111 A HN 0.253 nan 8.150 nan 0.000 0.459 112 S N -1.467 114.153 115.700 -0.133 0.000 2.442 112 S HA -0.104 4.366 4.470 0.000 0.000 0.236 112 S C 2.334 176.791 174.600 -0.238 0.000 1.007 112 S CA 1.669 59.754 58.200 -0.191 0.000 0.965 112 S CB -0.364 62.603 63.200 -0.389 0.000 0.773 112 S HN 0.858 nan 8.310 nan 0.000 0.504 113 Q N -0.319 119.333 119.800 -0.247 0.000 2.226 113 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 113 Q C 1.559 177.355 176.000 -0.340 0.000 0.975 113 Q CA 1.410 57.045 55.803 -0.279 0.000 0.866 113 Q CB -1.699 26.906 28.738 -0.222 0.000 0.915 113 Q HN 0.710 nan 8.270 nan 0.000 0.440 114 C N 0.788 119.844 119.300 -0.407 0.000 2.648 114 C HA 0.306 4.766 4.460 0.000 0.000 0.419 114 C C -1.104 173.789 174.990 -0.162 0.000 1.352 114 C CA -0.844 57.959 59.018 -0.358 0.000 1.816 114 C CB 0.892 28.523 27.740 -0.183 0.000 2.598 114 C HN 0.507 nan 8.230 nan 0.000 0.598 115 P HA -0.080 nan 4.420 nan 0.000 0.219 115 P C 0.893 178.054 177.300 -0.233 0.000 1.150 115 P CA 1.385 64.361 63.100 -0.206 0.000 0.814 115 P CB -0.127 31.409 31.700 -0.273 0.000 0.787 116 H N -1.126 117.926 119.070 -0.030 0.000 2.572 116 H HA 0.225 4.781 4.556 0.000 0.000 0.278 116 H C 0.455 175.788 175.328 0.007 0.000 1.050 116 H CA 0.420 56.459 56.048 -0.014 0.000 1.168 116 H CB -0.500 29.254 29.762 -0.013 0.000 1.316 116 H HN 0.221 nan 8.280 nan 0.000 0.610 117 I N 0.228 120.848 120.570 0.083 0.000 2.533 117 I HA 0.040 4.210 4.170 0.000 0.000 0.290 117 I C -0.077 176.105 176.117 0.109 0.000 1.056 117 I CA -0.836 60.538 61.300 0.124 0.000 1.057 117 I CB 3.257 41.357 38.000 0.167 0.000 1.240 117 I HN -0.218 nan 8.210 nan 0.000 0.423 118 V N 7.195 127.203 119.914 0.156 0.000 2.625 118 V HA -0.042 4.078 4.120 0.000 0.000 0.305 118 V C 0.667 176.871 176.094 0.182 0.000 1.055 118 V CA 0.481 62.880 62.300 0.164 0.000 1.209 118 V CB 0.386 32.337 31.823 0.214 0.000 0.877 118 V HN 0.784 nan 8.190 nan 0.000 0.489 119 R N 5.771 126.324 120.500 0.088 0.000 2.594 119 R HA 0.392 4.732 4.340 0.000 0.000 0.272 119 R C -0.476 175.850 176.300 0.044 0.000 1.074 119 R CA -0.462 55.662 56.100 0.040 0.000 1.105 119 R CB 0.537 30.855 30.300 0.030 0.000 1.008 119 R HN 0.780 nan 8.270 nan 0.000 0.472 120 I N 4.870 125.445 120.570 0.008 0.000 2.339 120 I HA 0.079 4.249 4.170 0.000 0.000 0.290 120 I C 0.987 177.194 176.117 0.149 0.000 0.994 120 I CA -0.548 60.776 61.300 0.040 0.000 1.191 120 I CB 2.003 40.029 38.000 0.044 0.000 1.343 120 I HN 0.582 nan 8.210 nan 0.000 0.458 121 V N 4.845 124.815 119.914 0.093 0.000 2.302 121 V HA 0.012 4.132 4.120 0.000 0.000 0.243 121 V C 0.399 176.505 176.094 0.021 0.000 1.036 121 V CA 1.454 63.797 62.300 0.072 0.000 1.020 121 V CB -0.351 31.453 31.823 -0.032 0.000 0.657 121 V HN 0.741 nan 8.190 nan 0.000 0.453 122 D N -2.153 118.218 120.400 -0.048 0.000 2.639 122 D HA 0.511 5.151 4.640 0.000 0.000 0.271 122 D C -1.564 174.625 176.300 -0.185 0.000 1.254 122 D CA -0.125 53.774 54.000 -0.168 0.000 0.810 122 D CB 3.165 43.827 40.800 -0.230 0.000 1.351 122 D HN -0.072 nan 8.370 nan 0.000 0.427 123 V N 1.462 121.185 119.914 -0.318 0.000 2.623 123 V HA 0.397 4.517 4.120 0.000 0.000 0.304 123 V C -1.314 174.598 176.094 -0.302 0.000 1.054 123 V CA -0.712 61.462 62.300 -0.210 0.000 0.882 123 V CB 1.411 33.109 31.823 -0.209 0.000 1.002 123 V HN 0.431 nan 8.190 nan 0.000 0.424 124 Y N 1.661 121.917 120.300 -0.073 0.000 2.352 124 Y HA 0.484 5.034 4.550 0.000 0.000 0.339 124 Y C 0.439 176.316 175.900 -0.037 0.000 0.992 124 Y CA -0.570 57.502 58.100 -0.046 0.000 1.100 124 Y CB 1.920 40.366 38.460 -0.023 0.000 1.192 124 Y HN 0.638 nan 8.280 nan 0.000 0.458 125 E N 3.991 124.251 120.200 0.100 0.000 2.035 125 E HA 0.299 4.649 4.350 0.000 0.000 0.271 125 E C -1.195 175.456 176.600 0.084 0.000 0.953 125 E CA -0.107 56.330 56.400 0.060 0.000 0.777 125 E CB 0.249 29.958 29.700 0.014 0.000 1.104 125 E HN 0.818 nan 8.360 nan 0.000 0.408 126 N N 2.904 121.655 118.700 0.084 0.000 2.469 126 N HA 0.398 5.138 4.740 0.000 0.000 0.286 126 N C -1.591 173.960 175.510 0.067 0.000 1.275 126 N CA -0.874 52.221 53.050 0.075 0.000 0.790 126 N CB 1.179 39.711 38.487 0.075 0.000 1.446 126 N HN 0.205 nan 8.380 nan 0.000 0.501 127 L N 1.921 123.178 121.223 0.055 0.000 2.287 127 L HA 0.369 4.710 4.340 0.000 0.000 0.287 127 L C -1.254 175.652 176.870 0.060 0.000 1.022 127 L CA -0.466 54.403 54.840 0.048 0.000 0.814 127 L CB 0.159 42.224 42.059 0.011 0.000 1.217 127 L HN 0.514 nan 8.230 nan 0.000 0.420 128 Y N 3.998 124.298 120.300 0.001 0.000 2.326 128 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 128 Y C 0.763 176.663 175.900 0.001 0.000 0.962 128 Y CA -0.522 57.577 58.100 -0.001 0.000 1.167 128 Y CB 1.414 39.873 38.460 -0.002 0.000 1.148 128 Y HN 0.800 nan 8.280 nan 0.000 0.463 129 A N 4.118 126.505 122.820 -0.722 0.000 2.783 129 A HA -0.075 4.245 4.320 0.000 0.000 0.292 129 A C 1.679 179.192 177.584 -0.119 0.000 1.495 129 A CA 1.600 53.395 52.037 -0.403 0.000 0.787 129 A CB -2.206 16.615 19.000 -0.298 0.000 1.017 129 A HN 2.460 nan 8.150 nan 0.000 0.516 130 G N -3.623 105.121 108.800 -0.093 0.000 2.184 130 G HA2 0.209 4.170 3.960 0.000 0.000 0.264 130 G HA3 0.209 4.170 3.960 0.000 0.000 0.264 130 G C 0.488 175.392 174.900 0.007 0.000 0.975 130 G CA 1.654 46.734 45.100 -0.033 0.000 0.642 130 G HN 2.584 nan 8.290 nan 0.000 0.536 131 R N -0.106 120.418 120.500 0.041 0.000 2.255 131 R HA 0.888 5.228 4.340 0.000 0.000 0.326 131 R C 0.306 176.650 176.300 0.073 0.000 0.986 131 R CA 0.957 57.096 56.100 0.065 0.000 0.847 131 R CB 0.071 30.429 30.300 0.097 0.000 1.111 131 R HN 1.699 nan 8.270 nan 0.000 0.452 132 K N 0.801 121.231 120.400 0.049 0.000 2.447 132 K HA 0.475 4.795 4.320 0.000 0.000 0.281 132 K C 0.458 177.089 176.600 0.052 0.000 1.031 132 K CA 0.318 56.632 56.287 0.046 0.000 1.019 132 K CB -0.784 31.733 32.500 0.029 0.000 0.918 132 K HN 1.771 nan 8.250 nan 0.000 0.476 133 C N 0.092 119.427 119.300 0.058 0.000 3.090 133 C HA 0.855 5.315 4.460 0.000 0.000 0.305 133 C C -1.190 173.825 174.990 0.042 0.000 1.292 133 C CA -1.473 57.574 59.018 0.048 0.000 1.482 133 C CB 0.574 28.348 27.740 0.057 0.000 1.897 133 C HN 0.689 nan 8.230 nan 0.000 0.469 134 L N 2.233 123.473 121.223 0.027 0.000 2.296 134 L HA 0.683 5.023 4.340 0.000 0.000 0.286 134 L C -0.315 176.570 176.870 0.025 0.000 1.023 134 L CA -0.634 54.221 54.840 0.025 0.000 0.812 134 L CB 1.315 43.380 42.059 0.009 0.000 1.223 134 L HN 0.742 nan 8.230 nan 0.000 0.421 135 L N 5.669 126.922 121.223 0.049 0.000 2.316 135 L HA 0.510 4.850 4.340 0.000 0.000 0.280 135 L C -0.632 176.263 176.870 0.042 0.000 1.006 135 L CA -0.620 54.245 54.840 0.041 0.000 0.836 135 L CB 1.406 43.494 42.059 0.049 0.000 1.221 135 L HN 0.377 nan 8.230 nan 0.000 0.418 136 I N 3.580 124.150 120.570 -0.002 0.000 2.365 136 I HA 0.349 4.520 4.170 0.000 0.000 0.291 136 I C 0.448 176.538 176.117 -0.045 0.000 1.004 136 I CA -0.124 61.160 61.300 -0.027 0.000 1.311 136 I CB 1.527 39.500 38.000 -0.045 0.000 1.401 136 I HN 0.202 nan 8.210 nan 0.000 0.491 140 C N 2.959 122.189 119.300 -0.117 0.000 2.388 140 C HA 0.592 5.052 4.460 0.000 0.000 0.362 140 C C -0.293 174.670 174.990 -0.046 0.000 1.266 140 C CA -0.320 58.645 59.018 -0.089 0.000 2.028 140 C CB -0.695 26.950 27.740 -0.159 0.000 2.440 140 C HN 0.525 nan 8.230 nan 0.000 0.547 141 L N 5.945 127.162 121.223 -0.010 0.000 2.324 141 L HA 0.379 4.719 4.340 0.000 0.000 0.274 141 L C 0.068 176.953 176.870 0.026 0.000 1.012 141 L CA -0.139 54.710 54.840 0.016 0.000 0.859 141 L CB 1.138 43.213 42.059 0.028 0.000 1.224 141 L HN 0.738 nan 8.230 nan 0.000 0.429 142 D N 0.264 120.681 120.400 0.027 0.000 2.369 142 D HA 0.032 4.672 4.640 0.000 0.000 0.211 142 D C 1.749 178.085 176.300 0.060 0.000 1.077 142 D CA 0.079 54.099 54.000 0.034 0.000 0.842 142 D CB 0.559 41.370 40.800 0.018 0.000 0.947 142 D HN 0.481 nan 8.370 nan 0.000 0.509 143 G N 0.331 109.191 108.800 0.099 0.000 2.448 143 G HA2 0.267 4.227 3.960 0.000 0.000 0.219 143 G HA3 0.267 4.227 3.960 0.000 0.000 0.219 143 G C 1.017 176.018 174.900 0.168 0.000 1.127 143 G CA 0.233 45.421 45.100 0.146 0.000 0.766 143 G HN 0.780 nan 8.290 nan 0.000 0.552 144 G N -0.803 108.088 108.800 0.152 0.000 2.663 144 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 144 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 144 G C -0.490 174.501 174.900 0.152 0.000 1.288 144 G CA -0.444 44.735 45.100 0.131 0.000 0.836 144 G HN 0.420 nan 8.290 nan 0.000 0.584 145 E N 0.238 120.493 120.200 0.093 0.000 2.414 145 E HA 0.204 4.554 4.350 0.000 0.000 0.263 145 E C 1.701 178.337 176.600 0.061 0.000 1.000 145 E CA -0.082 56.340 56.400 0.038 0.000 0.914 145 E CB 1.211 30.935 29.700 0.040 0.000 0.948 145 E HN 0.724 nan 8.360 nan 0.000 0.444 146 L N 3.971 125.135 121.223 -0.098 0.000 2.040 146 L HA -0.313 4.027 4.340 0.000 0.000 0.228 146 L C 1.674 178.553 176.870 0.016 0.000 1.092 146 L CA 2.009 56.783 54.840 -0.111 0.000 0.805 146 L CB -0.629 41.149 42.059 -0.469 0.000 0.905 146 L HN 0.700 nan 8.230 nan 0.000 0.443 147 F N -1.204 118.767 119.950 0.036 0.000 2.293 147 F HA -0.173 4.354 4.527 0.000 0.000 0.300 147 F C 2.780 178.572 175.800 -0.013 0.000 1.086 147 F CA 0.773 58.761 58.000 -0.020 0.000 1.375 147 F CB -0.409 38.577 39.000 -0.022 0.000 1.045 147 F HN 0.301 nan 8.300 nan 0.000 0.516 148 S N 0.356 116.170 115.700 0.191 0.000 2.370 148 S HA -0.181 4.289 4.470 0.000 0.000 0.226 148 S C 2.378 177.029 174.600 0.086 0.000 1.033 148 S CA 1.061 59.332 58.200 0.120 0.000 1.011 148 S CB -0.120 63.141 63.200 0.101 0.000 0.852 148 S HN 0.190 nan 8.310 nan 0.000 0.457 149 R N 0.426 120.987 120.500 0.102 0.000 2.070 149 R HA -0.024 4.316 4.340 0.000 0.000 0.232 149 R C 2.266 178.573 176.300 0.012 0.000 1.138 149 R CA 1.555 57.677 56.100 0.038 0.000 0.936 149 R CB -1.371 28.923 30.300 -0.010 0.000 0.839 149 R HN 0.463 nan 8.270 nan 0.000 0.429 150 I N 1.576 122.143 120.570 -0.006 0.000 2.143 150 I HA -0.383 3.787 4.170 0.000 0.000 0.245 150 I C 2.795 178.840 176.117 -0.119 0.000 1.068 150 I CA 1.663 62.847 61.300 -0.193 0.000 1.326 150 I CB -0.466 37.310 38.000 -0.374 0.000 1.028 150 I HN 0.310 nan 8.210 nan 0.000 0.412 151 Q N 0.626 120.397 119.800 -0.047 0.000 1.895 151 Q HA -0.291 4.049 4.340 0.000 0.000 0.217 151 Q C 1.745 177.735 176.000 -0.017 0.000 1.003 151 Q CA 2.376 58.159 55.803 -0.033 0.000 0.871 151 Q CB -0.201 28.537 28.738 -0.000 0.000 0.941 151 Q HN 0.427 nan 8.270 nan 0.000 0.421 152 D N 0.380 120.780 120.400 -0.000 0.000 2.347 152 D HA -0.175 4.465 4.640 0.000 0.000 0.208 152 D C 0.643 176.945 176.300 0.004 0.000 0.994 152 D CA 0.754 54.755 54.000 0.002 0.000 0.924 152 D CB -0.416 40.387 40.800 0.005 0.000 0.892 152 D HN 0.126 nan 8.370 nan 0.000 0.471 159 T N -0.124 114.204 114.554 -0.376 0.000 2.816 159 T HA 0.246 4.596 4.350 0.000 0.000 0.282 159 T C 1.056 175.570 174.700 -0.310 0.000 0.993 159 T CA 0.023 61.974 62.100 -0.248 0.000 0.994 159 T CB 1.667 70.419 68.868 -0.193 0.000 1.025 159 T HN 0.764 nan 8.240 nan 0.000 0.529 160 E N 0.169 120.297 120.200 -0.120 0.000 2.208 160 E HA -0.130 4.220 4.350 0.000 0.000 0.193 160 E C 2.466 179.007 176.600 -0.098 0.000 0.988 160 E CA 0.792 57.187 56.400 -0.008 0.000 0.828 160 E CB -0.315 29.450 29.700 0.109 0.000 0.763 160 E HN 0.736 nan 8.360 nan 0.000 0.478 161 R N 0.341 120.733 120.500 -0.180 0.000 2.285 161 R HA -0.021 4.319 4.340 0.000 0.000 0.213 161 R C 1.890 178.001 176.300 -0.315 0.000 1.068 161 R CA 1.690 57.633 56.100 -0.262 0.000 1.004 161 R CB -1.453 28.731 30.300 -0.193 0.000 0.873 161 R HN 0.506 nan 8.270 nan 0.000 0.467 162 E N -0.505 119.472 120.200 -0.370 0.000 2.364 162 E HA 0.500 4.850 4.350 0.000 0.000 0.196 162 E C 2.351 178.758 176.600 -0.321 0.000 0.990 162 E CA 0.805 56.969 56.400 -0.393 0.000 0.886 162 E CB -0.310 29.045 29.700 -0.574 0.000 0.866 162 E HN 0.748 nan 8.360 nan 0.000 0.493 163 A N 1.003 123.654 122.820 -0.282 0.000 1.835 163 A HA -0.130 4.190 4.320 0.000 0.000 0.215 163 A C 2.655 180.203 177.584 -0.060 0.000 1.199 163 A CA 2.534 54.608 52.037 0.061 0.000 0.615 163 A CB -1.011 18.172 19.000 0.306 0.000 0.838 163 A HN 0.629 nan 8.150 nan 0.000 0.444 164 S N -0.426 114.961 115.700 -0.522 0.000 2.381 164 S HA -0.319 4.151 4.470 0.000 0.000 0.230 164 S C 1.869 176.211 174.600 -0.430 0.000 1.052 164 S CA 2.243 59.824 58.200 -1.032 0.000 1.068 164 S CB -0.478 61.747 63.200 -1.626 0.000 0.918 164 S HN 0.642 nan 8.310 nan 0.000 0.448 165 E N 0.467 120.480 120.200 -0.311 0.000 2.005 165 E HA -0.045 4.305 4.350 0.000 0.000 0.198 165 E C 1.136 177.691 176.600 -0.074 0.000 1.010 165 E CA 1.088 57.386 56.400 -0.171 0.000 0.825 165 E CB -0.296 29.322 29.700 -0.137 0.000 0.769 165 E HN 0.548 nan 8.360 nan 0.000 0.456 169 S N 0.545 116.159 115.700 -0.145 0.000 2.458 169 S HA 0.121 4.591 4.470 0.000 0.000 0.223 169 S C 1.852 176.209 174.600 -0.404 0.000 1.019 169 S CA 0.325 58.278 58.200 -0.412 0.000 0.937 169 S CB -0.220 62.760 63.200 -0.366 0.000 0.788 169 S HN 0.314 nan 8.310 nan 0.000 0.511 170 I N 2.383 122.847 120.570 -0.177 0.000 2.286 170 I HA -0.009 4.161 4.170 0.000 0.000 0.245 170 I C 2.864 178.915 176.117 -0.111 0.000 1.104 170 I CA 1.158 62.373 61.300 -0.141 0.000 1.397 170 I CB -0.899 37.041 38.000 -0.099 0.000 1.072 170 I HN 0.476 nan 8.210 nan 0.000 0.417 171 G N 0.225 109.022 108.800 -0.005 0.000 2.432 171 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 171 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 171 G C 1.515 176.424 174.900 0.015 0.000 1.135 171 G CA 0.475 45.607 45.100 0.053 0.000 0.767 171 G HN 0.399 nan 8.290 nan 0.000 0.550 172 E N 0.406 120.586 120.200 -0.033 0.000 2.077 172 E HA -0.067 4.283 4.350 0.000 0.000 0.193 172 E C 2.946 179.573 176.600 0.045 0.000 0.989 172 E CA 0.752 57.148 56.400 -0.008 0.000 0.800 172 E CB -0.145 29.496 29.700 -0.097 0.000 0.746 172 E HN 0.425 nan 8.360 nan 0.000 0.452 173 A N 1.420 124.240 122.820 0.000 0.000 1.898 173 A HA -0.166 4.154 4.320 0.000 0.000 0.216 173 A C 2.092 179.700 177.584 0.039 0.000 1.181 173 A CA 1.014 53.098 52.037 0.077 0.000 0.620 173 A CB -0.355 18.665 19.000 0.032 0.000 0.819 173 A HN 0.108 nan 8.150 nan 0.000 0.442 174 I N -0.008 120.507 120.570 -0.092 0.000 2.286 174 I HA -0.231 3.939 4.170 0.000 0.000 0.248 174 I C 2.554 178.519 176.117 -0.253 0.000 1.115 174 I CA 1.485 62.634 61.300 -0.251 0.000 1.392 174 I CB -1.568 36.189 38.000 -0.406 0.000 1.065 174 I HN 0.505 nan 8.210 nan 0.000 0.418 175 Q N -0.230 119.520 119.800 -0.084 0.000 2.084 175 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 175 Q C 2.407 178.451 176.000 0.073 0.000 0.978 175 Q CA 1.735 57.541 55.803 0.005 0.000 0.844 175 Q CB -0.245 28.543 28.738 0.084 0.000 0.898 175 Q HN 0.465 nan 8.270 nan 0.000 0.426 176 Y N 1.156 121.478 120.300 0.037 0.000 2.128 176 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 176 Y C 1.925 177.880 175.900 0.091 0.000 1.154 176 Y CA 1.611 59.752 58.100 0.067 0.000 1.149 176 Y CB -0.475 38.028 38.460 0.072 0.000 0.976 176 Y HN 0.082 nan 8.280 nan 0.000 0.505 177 L N -0.993 120.226 121.223 -0.007 0.000 1.989 177 L HA -0.326 4.014 4.340 0.000 0.000 0.211 177 L C 2.522 179.452 176.870 0.100 0.000 1.071 177 L CA 2.090 56.958 54.840 0.047 0.000 0.749 177 L CB -1.026 41.160 42.059 0.212 0.000 0.890 177 L HN 0.375 nan 8.230 nan 0.000 0.431 178 H N -0.657 118.391 119.070 -0.036 0.000 2.387 178 H HA -0.132 4.424 4.556 0.000 0.000 0.299 178 H C 2.583 177.869 175.328 -0.070 0.000 1.090 178 H CA 1.188 57.216 56.048 -0.034 0.000 1.332 178 H CB 0.100 29.860 29.762 -0.002 0.000 1.386 178 H HN 0.451 nan 8.280 nan 0.000 0.516 179 S N 1.530 117.245 115.700 0.026 0.000 2.399 179 S HA -0.126 4.344 4.470 0.000 0.000 0.231 179 S C 1.843 176.370 174.600 -0.122 0.000 1.022 179 S CA 1.207 59.381 58.200 -0.044 0.000 0.983 179 S CB -0.671 62.501 63.200 -0.048 0.000 0.803 179 S HN 0.590 nan 8.310 nan 0.000 0.480 180 I N -1.970 118.471 120.570 -0.215 0.000 3.884 180 I HA 0.372 4.542 4.170 0.000 0.000 0.330 180 I C -0.392 175.667 176.117 -0.097 0.000 1.451 180 I CA -0.470 60.715 61.300 -0.191 0.000 1.165 180 I CB -0.678 37.150 38.000 -0.287 0.000 1.097 180 I HN 0.009 nan 8.210 nan 0.000 0.404 181 N N 2.071 120.733 118.700 -0.063 0.000 2.780 181 N HA -0.119 4.621 4.740 0.000 0.000 0.248 181 N C -0.514 174.982 175.510 -0.023 0.000 1.102 181 N CA 0.763 53.784 53.050 -0.049 0.000 0.697 181 N CB -1.357 37.099 38.487 -0.051 0.000 1.028 181 N HN 0.552 nan 8.380 nan 0.000 0.554 182 I N 0.268 120.851 120.570 0.023 0.000 2.465 182 I HA 0.559 4.729 4.170 0.000 0.000 0.291 182 I C 0.299 176.488 176.117 0.120 0.000 1.014 182 I CA -0.833 60.514 61.300 0.079 0.000 1.093 182 I CB 2.038 40.127 38.000 0.148 0.000 1.267 182 I HN 0.091 nan 8.210 nan 0.000 0.431 183 A N 4.664 127.523 122.820 0.066 0.000 2.288 183 A HA 0.315 4.635 4.320 0.000 0.000 0.320 183 A C 0.718 178.366 177.584 0.106 0.000 1.217 183 A CA -0.420 51.672 52.037 0.093 0.000 0.840 183 A CB 0.368 19.363 19.000 -0.009 0.000 1.179 183 A HN 0.927 nan 8.150 nan 0.000 0.504 184 H N 2.089 121.180 119.070 0.035 0.000 2.293 184 H HA -0.118 4.438 4.556 0.000 0.000 0.300 184 H C 0.763 176.079 175.328 -0.020 0.000 1.082 184 H CA 2.410 58.388 56.048 -0.116 0.000 1.308 184 H CB 0.125 29.782 29.762 -0.176 0.000 1.375 184 H HN 0.930 nan 8.280 nan 0.000 0.495 185 R N -0.911 119.666 120.500 0.129 0.000 3.785 185 R HA -0.195 4.145 4.340 0.000 0.000 0.476 185 R C -0.367 176.014 176.300 0.135 0.000 0.905 185 R CA 1.300 57.450 56.100 0.083 0.000 1.412 185 R CB -1.453 28.868 30.300 0.034 0.000 2.077 185 R HN 0.369 nan 8.270 nan 0.000 0.504 186 D N 0.230 120.780 120.400 0.250 0.000 2.952 186 D HA 0.190 4.830 4.640 0.000 0.000 0.373 186 D C -1.031 175.503 176.300 0.390 0.000 1.360 186 D CA -0.122 54.069 54.000 0.318 0.000 0.788 186 D CB 0.921 41.933 40.800 0.354 0.000 1.192 186 D HN -0.030 nan 8.370 nan 0.000 0.462 187 V N 3.251 123.330 119.914 0.276 0.000 2.338 187 V HA 0.233 4.353 4.120 0.000 0.000 0.255 187 V C 0.269 176.377 176.094 0.025 0.000 1.082 187 V CA 0.155 62.463 62.300 0.014 0.000 0.951 187 V CB 0.011 31.782 31.823 -0.087 0.000 1.102 187 V HN 0.190 nan 8.190 nan 0.000 0.489 188 K N 5.794 126.205 120.400 0.019 0.000 2.400 188 K HA 0.632 4.952 4.320 0.000 0.000 0.246 188 K C -2.296 174.291 176.600 -0.022 0.000 0.995 188 K CA -2.007 54.301 56.287 0.035 0.000 0.840 188 K CB 1.891 34.441 32.500 0.084 0.000 1.293 188 K HN 0.032 nan 8.250 nan 0.000 0.445 189 P HA -0.212 nan 4.420 nan 0.000 0.216 189 P C 0.286 177.529 177.300 -0.095 0.000 1.150 189 P CA 1.579 64.602 63.100 -0.127 0.000 0.843 189 P CB 0.164 31.879 31.700 0.025 0.000 0.787 190 E N -0.687 119.516 120.200 0.004 0.000 2.409 190 E HA -0.075 4.275 4.350 0.000 0.000 0.198 190 E C 1.269 177.862 176.600 -0.010 0.000 1.024 190 E CA 0.540 56.950 56.400 0.015 0.000 0.861 190 E CB -0.893 28.838 29.700 0.052 0.000 0.788 190 E HN 0.258 nan 8.360 nan 0.000 0.521 191 N N -0.123 118.557 118.700 -0.034 0.000 2.235 191 N HA 0.142 4.882 4.740 0.000 0.000 0.209 191 N C -0.786 174.667 175.510 -0.095 0.000 1.122 191 N CA 0.100 53.126 53.050 -0.040 0.000 0.845 191 N CB 0.501 38.981 38.487 -0.013 0.000 1.004 191 N HN 0.128 nan 8.380 nan 0.000 0.499 192 L N 1.547 122.685 121.223 -0.141 0.000 2.324 192 L HA 0.470 4.810 4.340 0.000 0.000 0.274 192 L C -0.630 176.107 176.870 -0.222 0.000 1.012 192 L CA -0.353 54.364 54.840 -0.204 0.000 0.859 192 L CB 1.253 43.148 42.059 -0.274 0.000 1.224 192 L HN -0.245 nan 8.230 nan 0.000 0.429 193 L N 2.340 123.458 121.223 -0.175 0.000 2.334 193 L HA 0.517 4.857 4.340 0.000 0.000 0.273 193 L C -0.745 176.022 176.870 -0.172 0.000 1.013 193 L CA -0.914 53.851 54.840 -0.125 0.000 0.816 193 L CB 1.708 43.751 42.059 -0.027 0.000 1.278 193 L HN 0.317 nan 8.230 nan 0.000 0.431 194 Y N 0.439 120.740 120.300 0.002 0.000 2.301 194 Y HA 0.130 4.680 4.550 0.000 0.000 0.325 194 Y C 1.645 177.547 175.900 0.004 0.000 1.203 194 Y CA -0.252 57.853 58.100 0.008 0.000 1.255 194 Y CB 1.449 39.914 38.460 0.009 0.000 1.232 194 Y HN 0.715 nan 8.280 nan 0.000 0.501 195 T N -1.024 113.636 114.554 0.177 0.000 2.508 195 T HA -0.070 4.280 4.350 0.000 0.000 0.249 195 T C 0.699 175.443 174.700 0.074 0.000 1.173 195 T CA 1.008 63.159 62.100 0.086 0.000 1.275 195 T CB -0.826 68.079 68.868 0.061 0.000 0.883 195 T HN 0.582 nan 8.240 nan 0.000 0.394 196 S N 0.884 116.621 115.700 0.061 0.000 2.707 196 S HA 0.642 5.113 4.470 0.000 0.000 0.276 196 S C 0.966 175.579 174.600 0.022 0.000 1.179 196 S CA -0.410 57.808 58.200 0.030 0.000 0.992 196 S CB 1.018 64.225 63.200 0.012 0.000 1.030 196 S HN 0.751 nan 8.310 nan 0.000 0.554 197 K N -1.094 119.304 120.400 -0.002 0.000 2.417 197 K HA 0.458 4.779 4.320 0.000 0.000 0.196 197 K C 1.132 177.702 176.600 -0.050 0.000 1.023 197 K CA 0.437 56.707 56.287 -0.029 0.000 1.122 197 K CB -1.321 31.170 32.500 -0.015 0.000 0.850 197 K HN 0.949 nan 8.250 nan 0.000 0.521 198 R N 1.724 122.203 120.500 -0.036 0.000 2.893 198 R HA 0.291 4.631 4.340 0.000 0.000 0.279 198 R C -1.011 175.250 176.300 -0.064 0.000 1.076 198 R CA 0.084 56.162 56.100 -0.037 0.000 1.203 198 R CB -1.064 29.224 30.300 -0.019 0.000 1.137 198 R HN 0.340 nan 8.270 nan 0.000 0.541 199 P HA -0.027 nan 4.420 nan 0.000 0.217 199 P C 0.821 178.091 177.300 -0.049 0.000 1.153 199 P CA 1.285 64.347 63.100 -0.065 0.000 0.843 199 P CB 0.061 31.735 31.700 -0.043 0.000 0.794 200 N N 0.092 118.779 118.700 -0.022 0.000 2.413 200 N HA 0.359 5.099 4.740 0.000 0.000 0.207 200 N C 0.928 176.455 175.510 0.028 0.000 1.206 200 N CA 0.283 53.334 53.050 0.002 0.000 0.832 200 N CB -0.631 37.856 38.487 0.000 0.000 1.037 200 N HN 0.380 nan 8.380 nan 0.000 0.467 201 A N 0.276 123.113 122.820 0.028 0.000 2.466 201 A HA 0.535 4.855 4.320 0.000 0.000 0.238 201 A C 0.584 178.282 177.584 0.190 0.000 1.074 201 A CA -0.148 51.942 52.037 0.088 0.000 0.774 201 A CB -0.058 18.995 19.000 0.088 0.000 1.015 201 A HN 0.958 nan 8.150 nan 0.000 0.498 202 I N 1.264 121.935 120.570 0.169 0.000 2.498 202 I HA 0.594 4.764 4.170 0.000 0.000 0.301 202 I C -0.547 175.662 176.117 0.154 0.000 0.984 202 I CA -0.999 60.401 61.300 0.168 0.000 1.204 202 I CB 1.180 39.187 38.000 0.011 0.000 1.362 202 I HN 0.602 nan 8.210 nan 0.000 0.471 203 L N 6.963 128.248 121.223 0.103 0.000 2.417 203 L HA 0.455 4.795 4.340 0.000 0.000 0.268 203 L C -0.691 176.180 176.870 0.001 0.000 1.158 203 L CA 0.371 55.103 54.840 -0.180 0.000 0.819 203 L CB 0.456 42.363 42.059 -0.254 0.000 1.112 203 L HN 0.666 nan 8.230 nan 0.000 0.458 204 K N 4.167 124.513 120.400 -0.090 0.000 2.501 204 K HA 0.408 4.728 4.320 0.000 0.000 0.252 204 K C -1.583 174.993 176.600 -0.039 0.000 0.934 204 K CA -1.012 55.271 56.287 -0.007 0.000 0.797 204 K CB 2.303 34.809 32.500 0.011 0.000 1.270 204 K HN 0.404 nan 8.250 nan 0.000 0.431 205 L N 2.291 123.508 121.223 -0.010 0.000 2.397 205 L HA 0.357 4.697 4.340 0.000 0.000 0.271 205 L C -0.162 176.739 176.870 0.051 0.000 1.148 205 L CA 0.869 55.667 54.840 -0.069 0.000 0.825 205 L CB 1.007 42.986 42.059 -0.134 0.000 1.117 205 L HN 0.864 nan 8.230 nan 0.000 0.456 206 T N 0.151 114.727 114.554 0.038 0.000 2.838 206 T HA 0.488 4.838 4.350 0.000 0.000 0.292 206 T C -0.689 174.111 174.700 0.167 0.000 1.113 206 T CA -0.696 61.495 62.100 0.153 0.000 1.008 206 T CB 1.252 70.189 68.868 0.115 0.000 1.259 206 T HN 0.709 nan 8.240 nan 0.000 0.520 207 D N -0.189 120.332 120.400 0.202 0.000 4.478 207 D HA -0.158 4.482 4.640 0.000 0.000 0.238 207 D C -0.890 175.361 176.300 -0.081 0.000 1.056 207 D CA 0.254 54.317 54.000 0.105 0.000 1.245 207 D CB -0.946 39.858 40.800 0.006 0.000 0.794 207 D HN 0.556 nan 8.370 nan 0.000 0.394 208 F N 1.500 121.368 119.950 -0.136 0.000 2.798 208 F HA 0.346 4.873 4.527 0.000 0.000 0.291 208 F C 2.145 177.823 175.800 -0.204 0.000 1.174 208 F CA 0.210 58.080 58.000 -0.216 0.000 1.392 208 F CB 0.408 39.334 39.000 -0.123 0.000 0.966 208 F HN 0.405 nan 8.300 nan 0.000 0.509 209 G N -0.134 108.531 108.800 -0.226 0.000 2.442 209 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 209 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 209 G C 1.192 175.862 174.900 -0.384 0.000 1.141 209 G CA 0.882 45.761 45.100 -0.368 0.000 0.763 209 G HN 0.310 nan 8.290 nan 0.000 0.554 210 F N 1.245 121.109 119.950 -0.144 0.000 2.678 210 F HA 0.600 5.127 4.527 0.000 0.000 0.305 210 F C 1.564 177.283 175.800 -0.135 0.000 1.090 210 F CA -1.195 56.731 58.000 -0.123 0.000 1.272 210 F CB -0.291 38.632 39.000 -0.129 0.000 1.060 210 F HN 0.158 nan 8.300 nan 0.000 0.576 211 A N 1.483 124.281 122.820 -0.036 0.000 2.561 211 A HA 0.283 4.603 4.320 0.000 0.000 0.234 211 A C 0.463 178.094 177.584 0.077 0.000 1.055 211 A CA 0.331 52.370 52.037 0.004 0.000 0.756 211 A CB 0.105 19.200 19.000 0.159 0.000 0.986 211 A HN 0.317 nan 8.150 nan 0.000 0.505 212 K N 1.463 121.903 120.400 0.067 0.000 2.523 212 K HA 0.254 4.574 4.320 0.000 0.000 0.257 212 K C -0.955 175.667 176.600 0.037 0.000 0.932 212 K CA -0.502 55.815 56.287 0.051 0.000 0.812 212 K CB 1.454 33.970 32.500 0.028 0.000 1.326 212 K HN 0.845 nan 8.250 nan 0.000 0.433 213 E N 1.762 121.979 120.200 0.029 0.000 2.324 213 E HA -0.005 4.345 4.350 0.000 0.000 0.271 213 E C 0.637 177.226 176.600 -0.019 0.000 1.028 213 E CA 0.138 56.544 56.400 0.011 0.000 0.890 213 E CB 1.025 30.731 29.700 0.010 0.000 1.004 213 E HN 0.672 nan 8.360 nan 0.000 0.431 214 T N -0.586 113.942 114.554 -0.043 0.000 3.163 214 T HA -0.052 4.298 4.350 0.000 0.000 0.260 214 T C 0.797 175.455 174.700 -0.070 0.000 1.156 214 T CA 0.531 62.585 62.100 -0.076 0.000 1.072 214 T CB -0.244 68.555 68.868 -0.115 0.000 0.937 214 T HN 0.549 nan 8.240 nan 0.000 0.528 225 Y N 2.068 122.354 120.300 -0.022 0.000 2.414 225 Y HA 0.498 5.048 4.550 0.000 0.000 0.248 225 Y C 1.048 176.925 175.900 -0.038 0.000 1.054 225 Y CA 1.885 59.971 58.100 -0.023 0.000 1.156 225 Y CB -0.213 38.233 38.460 -0.024 0.000 1.051 225 Y HN 0.727 nan 8.280 nan 0.000 0.485 226 T N 2.697 116.941 114.554 -0.517 0.000 3.010 226 T HA -0.044 4.306 4.350 0.000 0.000 0.455 226 T C -2.872 171.267 174.700 -0.935 0.000 0.781 226 T CA -0.250 61.497 62.100 -0.590 0.000 2.406 226 T CB -1.445 67.266 68.868 -0.262 0.000 1.711 226 T HN 0.248 nan 8.240 nan 0.000 0.666 227 P HA 0.189 nan 4.420 nan 0.000 0.268 227 P C 0.966 177.792 177.300 -0.791 0.000 1.204 227 P CA -0.482 61.999 63.100 -1.032 0.000 0.768 227 P CB 0.243 31.148 31.700 -1.326 0.000 0.842 228 Y N 1.995 122.076 120.300 -0.366 0.000 2.556 228 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 228 Y C 1.136 176.969 175.900 -0.112 0.000 1.149 228 Y CA 0.774 58.777 58.100 -0.161 0.000 1.329 228 Y CB -1.372 37.081 38.460 -0.011 0.000 0.975 228 Y HN 0.417 nan 8.280 nan 0.000 0.561 229 Y N -1.658 118.178 120.300 -0.774 0.000 2.531 229 Y HA 0.500 5.050 4.550 0.000 0.000 0.249 229 Y C 0.424 176.168 175.900 -0.261 0.000 1.168 229 Y CA -1.389 56.417 58.100 -0.490 0.000 1.226 229 Y CB -0.948 37.117 38.460 -0.659 0.000 1.177 229 Y HN -0.043 nan 8.280 nan 0.000 0.527 230 V N 2.358 121.903 119.914 -0.614 0.000 2.963 230 V HA 0.578 4.698 4.120 0.000 0.000 0.306 230 V C 0.553 176.556 176.094 -0.152 0.000 1.077 230 V CA -0.228 61.862 62.300 -0.349 0.000 1.124 230 V CB 0.565 32.149 31.823 -0.398 0.000 0.987 230 V HN 0.549 nan 8.190 nan 0.000 0.487 231 A N 7.504 130.277 122.820 -0.080 0.000 2.302 231 A HA 0.669 4.989 4.320 0.000 0.000 0.285 231 A C -1.274 176.278 177.584 -0.053 0.000 1.105 231 A CA -1.075 50.937 52.037 -0.042 0.000 0.816 231 A CB 0.559 19.551 19.000 -0.013 0.000 1.067 231 A HN 0.765 nan 8.150 nan 0.000 0.489 232 P HA -0.221 nan 4.420 nan 0.000 0.215 232 P C 0.739 178.012 177.300 -0.045 0.000 1.157 232 P CA 1.799 64.874 63.100 -0.043 0.000 0.868 232 P CB -0.045 31.638 31.700 -0.028 0.000 0.788 233 E N -0.022 120.159 120.200 -0.033 0.000 2.169 233 E HA -0.162 4.188 4.350 0.000 0.000 0.202 233 E C 2.051 178.628 176.600 -0.038 0.000 1.016 233 E CA 1.367 57.748 56.400 -0.031 0.000 0.817 233 E CB -1.155 28.538 29.700 -0.013 0.000 0.736 233 E HN 0.124 nan 8.360 nan 0.000 0.462 234 V N 1.117 121.006 119.914 -0.042 0.000 2.488 234 V HA -0.145 3.975 4.120 0.000 0.000 0.246 234 V C 2.193 178.251 176.094 -0.060 0.000 1.046 234 V CA 1.081 63.352 62.300 -0.048 0.000 1.053 234 V CB -0.354 31.435 31.823 -0.056 0.000 0.679 234 V HN 0.277 nan 8.190 nan 0.000 0.458 235 L N -0.308 120.872 121.223 -0.071 0.000 2.265 235 L HA 0.110 4.450 4.340 0.000 0.000 0.215 235 L C 1.083 177.917 176.870 -0.061 0.000 1.117 235 L CA 1.299 56.094 54.840 -0.074 0.000 0.782 235 L CB -0.442 41.570 42.059 -0.079 0.000 0.914 235 L HN 0.584 nan 8.230 nan 0.000 0.441 236 G N -2.358 106.407 108.800 -0.058 0.000 2.325 236 G HA2 0.271 4.231 3.960 0.000 0.000 0.295 236 G HA3 0.271 4.231 3.960 0.000 0.000 0.295 236 G C -2.711 172.151 174.900 -0.064 0.000 1.274 236 G CA -0.483 44.582 45.100 -0.057 0.000 0.857 236 G HN -0.263 nan 8.290 nan 0.000 0.499 237 P HA 0.458 nan 4.420 nan 0.000 0.194 237 P C 0.512 177.735 177.300 -0.129 0.000 1.105 237 P CA 1.811 64.861 63.100 -0.084 0.000 0.797 237 P CB -0.454 31.204 31.700 -0.070 0.000 0.687 238 E N -1.411 118.706 120.200 -0.138 0.000 7.423 238 E HA 0.122 4.472 4.350 0.000 0.000 0.390 238 E C 0.455 176.861 176.600 -0.324 0.000 0.628 238 E CA 1.017 57.300 56.400 -0.194 0.000 1.042 238 E CB -2.293 27.297 29.700 -0.183 0.000 0.940 238 E HN 0.570 nan 8.360 nan 0.000 0.271 239 K N 0.572 120.776 120.400 -0.328 0.000 3.134 239 K HA 0.690 5.010 4.320 0.000 0.000 0.164 239 K C 1.153 177.172 176.600 -0.967 0.000 1.133 239 K CA 1.641 57.637 56.287 -0.486 0.000 1.402 239 K CB 0.242 32.649 32.500 -0.154 0.000 1.945 239 K HN 1.385 nan 8.250 nan 0.000 0.482 240 Y N 0.166 120.436 120.300 -0.051 0.000 2.810 240 Y HA 0.189 4.740 4.550 0.000 0.000 0.244 240 Y C 0.871 176.736 175.900 -0.058 0.000 1.092 240 Y CA -0.836 57.234 58.100 -0.050 0.000 1.130 240 Y CB 1.016 39.453 38.460 -0.040 0.000 1.219 240 Y HN 0.511 nan 8.280 nan 0.000 0.616 241 D N 0.656 121.051 120.400 -0.008 0.000 2.149 241 D HA -0.111 4.529 4.640 0.000 0.000 0.201 241 D C 1.598 177.879 176.300 -0.030 0.000 0.972 241 D CA 1.168 55.158 54.000 -0.017 0.000 0.835 241 D CB 0.332 41.106 40.800 -0.043 0.000 0.966 241 D HN 0.373 nan 8.370 nan 0.000 0.476 242 K N 0.632 120.953 120.400 -0.132 0.000 2.152 242 K HA -0.079 4.241 4.320 0.000 0.000 0.206 242 K C 2.228 178.837 176.600 0.015 0.000 1.048 242 K CA 0.600 56.709 56.287 -0.298 0.000 0.933 242 K CB -0.066 32.063 32.500 -0.618 0.000 0.721 242 K HN -0.122 nan 8.250 nan 0.000 0.447 243 S N 0.439 116.179 115.700 0.067 0.000 2.383 243 S HA -0.175 4.295 4.470 0.000 0.000 0.229 243 S C 2.109 176.802 174.600 0.157 0.000 1.030 243 S CA 1.560 59.847 58.200 0.146 0.000 1.002 243 S CB -0.340 62.977 63.200 0.194 0.000 0.829 243 S HN 0.622 nan 8.310 nan 0.000 0.467 244 C N 0.525 119.898 119.300 0.121 0.000 2.481 244 C HA 0.226 4.686 4.460 0.000 0.000 0.275 244 C C 1.007 176.108 174.990 0.185 0.000 1.419 244 C CA -1.114 57.987 59.018 0.138 0.000 1.773 244 C CB -1.306 26.458 27.740 0.040 0.000 1.862 244 C HN 0.298 nan 8.230 nan 0.000 0.530 248 S N 2.222 118.023 115.700 0.167 0.000 2.370 248 S HA -0.189 4.281 4.470 0.000 0.000 0.226 248 S C 1.524 176.084 174.600 -0.066 0.000 1.033 248 S CA 1.880 60.123 58.200 0.071 0.000 1.011 248 S CB -0.481 62.782 63.200 0.106 0.000 0.852 248 S HN 0.161 nan 8.310 nan 0.000 0.457 249 L N 1.618 122.776 121.223 -0.108 0.000 2.042 249 L HA -0.045 4.295 4.340 0.000 0.000 0.210 249 L C 2.484 179.283 176.870 -0.117 0.000 1.076 249 L CA 1.786 56.536 54.840 -0.150 0.000 0.749 249 L CB -1.383 40.483 42.059 -0.320 0.000 0.893 249 L HN 0.384 nan 8.230 nan 0.000 0.432 250 G N -1.705 106.974 108.800 -0.200 0.000 2.432 250 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 250 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 250 G C 1.564 176.337 174.900 -0.213 0.000 1.135 250 G CA 1.030 45.995 45.100 -0.224 0.000 0.767 250 G HN 0.312 nan 8.290 nan 0.000 0.550 251 V N 0.941 120.692 119.914 -0.271 0.000 2.591 251 V HA 0.113 4.233 4.120 0.000 0.000 0.249 251 V C 1.828 177.952 176.094 0.052 0.000 1.053 251 V CA 0.400 62.603 62.300 -0.160 0.000 1.068 251 V CB -0.260 31.494 31.823 -0.115 0.000 0.689 251 V HN 0.270 nan 8.190 nan 0.000 0.462 255 I N 2.062 122.851 120.570 0.366 0.000 2.502 255 I HA -0.273 3.898 4.170 0.000 0.000 0.258 255 I C 2.063 178.126 176.117 -0.089 0.000 1.172 255 I CA 1.514 62.856 61.300 0.071 0.000 1.430 255 I CB -0.158 37.860 38.000 0.030 0.000 1.086 255 I HN 0.375 nan 8.210 nan 0.000 0.440 256 L N 0.039 121.362 121.223 0.166 0.000 2.509 256 L HA 0.009 4.349 4.340 0.000 0.000 0.222 256 L C 1.864 178.792 176.870 0.096 0.000 1.123 256 L CA 0.746 55.728 54.840 0.237 0.000 0.856 256 L CB 0.197 42.510 42.059 0.424 0.000 0.985 256 L HN 0.320 nan 8.230 nan 0.000 0.456 257 L N -1.364 119.804 121.223 -0.092 0.000 2.640 257 L HA 0.023 4.363 4.340 0.000 0.000 0.230 257 L C 1.775 178.218 176.870 -0.712 0.000 1.123 257 L CA 0.027 54.661 54.840 -0.343 0.000 0.900 257 L CB 0.301 42.064 42.059 -0.493 0.000 1.146 257 L HN 0.445 nan 8.230 nan 0.000 0.484 258 C N -4.410 114.517 119.300 -0.622 0.000 4.160 258 C HA 0.604 5.064 4.460 0.000 0.000 0.545 258 C C 1.533 176.295 174.990 -0.381 0.000 1.470 258 C CA 0.338 58.945 59.018 -0.686 0.000 2.412 258 C CB 0.852 27.997 27.740 -0.991 0.000 3.601 258 C HN 0.521 nan 8.230 nan 0.000 0.589 259 G N 0.619 109.194 108.800 -0.376 0.000 2.218 259 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 259 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 259 G C -0.262 174.567 174.900 -0.119 0.000 0.994 259 G CA 0.574 45.542 45.100 -0.220 0.000 0.637 259 G HN 1.495 nan 8.290 nan 0.000 0.505 260 Y N -0.701 119.578 120.300 -0.034 0.000 2.609 260 Y HA 0.860 5.410 4.550 0.000 0.000 0.342 260 Y C -2.710 173.285 175.900 0.158 0.000 1.058 260 Y CA -2.841 55.266 58.100 0.012 0.000 1.055 260 Y CB 1.003 39.459 38.460 -0.007 0.000 1.292 260 Y HN 0.068 nan 8.280 nan 0.000 0.476 261 P HA 0.221 nan 4.420 nan 0.000 0.274 261 P C -2.453 174.749 177.300 -0.163 0.000 1.237 261 P CA -1.600 61.510 63.100 0.017 0.000 0.793 261 P CB 1.776 33.518 31.700 0.070 0.000 0.977 262 P HA 0.119 nan 4.420 nan 0.000 0.224 262 P C -0.254 176.609 177.300 -0.728 0.000 1.157 262 P CA 1.094 63.538 63.100 -1.093 0.000 0.799 262 P CB 0.100 30.672 31.700 -1.880 0.000 0.809 263 F N -0.342 119.618 119.950 0.016 0.000 2.495 263 F HA 0.501 5.028 4.527 0.000 0.000 0.327 263 F C 0.233 176.230 175.800 0.328 0.000 1.103 263 F CA -1.058 57.063 58.000 0.202 0.000 0.949 263 F CB 1.411 40.470 39.000 0.098 0.000 1.142 263 F HN -0.125 nan 8.300 nan 0.000 0.457 264 Y N -1.099 119.304 120.300 0.172 0.000 2.900 264 Y HA 0.656 5.206 4.550 0.000 0.000 0.318 264 Y C -1.176 174.748 175.900 0.041 0.000 1.457 264 Y CA -2.327 55.828 58.100 0.092 0.000 1.082 264 Y CB 0.514 39.012 38.460 0.063 0.000 1.419 264 Y HN 0.333 nan 8.280 nan 0.000 0.459 265 S N 0.748 116.422 115.700 -0.043 0.000 2.480 265 S HA 0.538 5.008 4.470 0.000 0.000 0.286 265 S C -1.057 173.344 174.600 -0.331 0.000 1.180 265 S CA -0.374 57.692 58.200 -0.223 0.000 1.075 265 S CB -0.447 62.698 63.200 -0.092 0.000 0.996 265 S HN 0.663 nan 8.310 nan 0.000 0.487 266 N N 1.907 120.332 118.700 -0.458 0.000 2.732 266 N HA 0.259 4.999 4.740 0.000 0.000 0.247 266 N C -0.158 175.194 175.510 -0.263 0.000 1.305 266 N CA -0.312 52.543 53.050 -0.325 0.000 0.762 266 N CB 0.427 38.657 38.487 -0.427 0.000 1.361 266 N HN 0.599 nan 8.380 nan 0.000 0.545 267 H N 0.718 119.751 119.070 -0.061 0.000 2.547 267 H HA 0.113 4.669 4.556 0.000 0.000 0.272 267 H C 1.706 177.016 175.328 -0.029 0.000 0.989 267 H CA 1.152 57.174 56.048 -0.042 0.000 1.214 267 H CB 0.401 30.147 29.762 -0.027 0.000 1.389 267 H HN 0.610 nan 8.280 nan 0.000 0.577 268 G N 0.475 109.317 108.800 0.070 0.000 2.598 268 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 268 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 268 G C 0.960 175.875 174.900 0.025 0.000 1.131 268 G CA -0.143 44.985 45.100 0.047 0.000 0.785 268 G HN 0.145 nan 8.290 nan 0.000 0.539 269 L N -0.709 120.515 121.223 0.001 0.000 2.468 269 L HA 0.381 4.721 4.340 0.000 0.000 0.253 269 L C 1.899 178.772 176.870 0.005 0.000 1.237 269 L CA -0.069 54.765 54.840 -0.010 0.000 0.823 269 L CB 0.891 42.921 42.059 -0.048 0.000 1.124 269 L HN 0.129 nan 8.230 nan 0.000 0.504 270 A N 0.588 123.408 122.820 0.000 0.000 1.938 270 A HA 0.266 4.586 4.320 0.000 0.000 0.207 270 A C 0.512 178.095 177.584 -0.001 0.000 1.292 270 A CA 0.466 52.505 52.037 0.003 0.000 0.700 270 A CB 0.209 19.210 19.000 0.002 0.000 0.947 270 A HN 0.374 nan 8.150 nan 0.000 0.476 271 I N 1.284 121.849 120.570 -0.007 0.000 2.336 271 I HA 0.350 4.520 4.170 0.000 0.000 0.292 271 I C -0.025 176.080 176.117 -0.020 0.000 0.991 271 I CA -0.514 60.780 61.300 -0.010 0.000 1.227 271 I CB 0.444 38.438 38.000 -0.009 0.000 1.366 271 I HN 0.297 nan 8.210 nan 0.000 0.466 272 S N 6.565 122.252 115.700 -0.022 0.000 3.341 272 S HA -0.092 4.378 4.470 0.000 0.000 0.414 272 S C -1.921 172.635 174.600 -0.073 0.000 0.869 272 S CA -0.205 57.973 58.200 -0.038 0.000 1.349 272 S CB -0.848 62.335 63.200 -0.028 0.000 0.938 272 S HN 0.550 nan 8.310 nan 0.000 0.615 273 P HA 0.104 nan 4.420 nan 0.000 0.222 273 P C 1.336 178.461 177.300 -0.292 0.000 1.157 273 P CA 1.030 64.041 63.100 -0.147 0.000 0.816 273 P CB 0.066 31.766 31.700 0.001 0.000 0.813 277 T N 1.022 115.512 114.554 -0.107 0.000 2.746 277 T HA -0.079 4.271 4.350 0.000 0.000 0.267 277 T C 2.034 176.685 174.700 -0.083 0.000 1.039 277 T CA 1.416 63.462 62.100 -0.089 0.000 1.142 277 T CB -0.168 68.662 68.868 -0.063 0.000 0.866 277 T HN 0.430 nan 8.240 nan 0.000 0.444 278 R N 0.137 120.598 120.500 -0.064 0.000 2.115 278 R HA 0.123 4.463 4.340 0.000 0.000 0.226 278 R C 2.380 178.632 176.300 -0.080 0.000 1.100 278 R CA 0.799 56.921 56.100 0.036 0.000 0.980 278 R CB -0.359 30.020 30.300 0.131 0.000 0.875 278 R HN 0.426 nan 8.270 nan 0.000 0.445 279 I N 0.340 120.656 120.570 -0.424 0.000 2.193 279 I HA -0.190 3.980 4.170 0.000 0.000 0.240 279 I C 1.400 177.216 176.117 -0.501 0.000 1.084 279 I CA 0.908 61.642 61.300 -0.942 0.000 1.365 279 I CB -0.097 37.469 38.000 -0.724 0.000 1.064 279 I HN 0.079 nan 8.210 nan 0.000 0.410 283 Q N 0.343 120.413 119.800 0.449 0.000 2.360 283 Q HA 0.771 5.111 4.340 0.000 0.000 0.254 283 Q C -0.525 175.658 176.000 0.306 0.000 0.975 283 Q CA -0.725 55.227 55.803 0.248 0.000 0.912 283 Q CB 0.565 29.380 28.738 0.127 0.000 1.212 283 Q HN 1.431 nan 8.270 nan 0.000 0.452 284 Y N -1.835 118.395 120.300 -0.117 0.000 2.670 284 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 284 Y C -0.537 175.122 175.900 -0.401 0.000 1.185 284 Y CA -1.531 56.346 58.100 -0.372 0.000 1.053 284 Y CB 1.296 39.230 38.460 -0.876 0.000 1.298 284 Y HN 0.657 nan 8.280 nan 0.000 0.459 285 E N 0.371 120.333 120.200 -0.397 0.000 2.431 285 E HA 0.602 4.952 4.350 0.000 0.000 0.268 285 E C -2.012 174.264 176.600 -0.539 0.000 0.953 285 E CA -1.256 54.843 56.400 -0.500 0.000 0.810 285 E CB 1.890 31.468 29.700 -0.204 0.000 1.369 285 E HN 0.647 nan 8.360 nan 0.000 0.440 286 F N 2.224 121.969 119.950 -0.342 0.000 2.471 286 F HA 0.317 4.844 4.527 0.000 0.000 0.318 286 F C -1.967 173.685 175.800 -0.247 0.000 1.308 286 F CA -1.774 55.749 58.000 -0.795 0.000 1.162 286 F CB 1.137 39.594 39.000 -0.903 0.000 1.383 286 F HN 0.118 nan 8.300 nan 0.000 0.552 287 P HA -0.086 nan 4.420 nan 0.000 0.266 287 P C -0.472 177.030 177.300 0.337 0.000 1.193 287 P CA 0.173 63.432 63.100 0.266 0.000 0.770 287 P CB 0.886 32.723 31.700 0.227 0.000 0.836 288 N N 2.866 121.670 118.700 0.173 0.000 2.515 288 N HA 0.171 4.911 4.740 0.000 0.000 0.279 288 N C -0.966 174.581 175.510 0.061 0.000 1.164 288 N CA -1.495 51.618 53.050 0.106 0.000 0.982 288 N CB 0.635 39.165 38.487 0.072 0.000 1.170 288 N HN 0.397 nan 8.380 nan 0.000 0.474 289 P HA 0.040 nan 4.420 nan 0.000 0.222 289 P C 0.409 177.550 177.300 -0.265 0.000 1.157 289 P CA 0.799 63.873 63.100 -0.044 0.000 0.816 289 P CB 0.627 32.357 31.700 0.051 0.000 0.813 290 E N 0.326 120.227 120.200 -0.498 0.000 2.217 290 E HA -0.226 4.124 4.350 0.000 0.000 0.219 290 E C 1.684 177.886 176.600 -0.663 0.000 1.070 290 E CA 2.081 57.989 56.400 -0.820 0.000 0.889 290 E CB -1.302 28.133 29.700 -0.441 0.000 0.768 290 E HN 0.456 nan 8.360 nan 0.000 0.465 291 W N 0.335 121.523 121.300 -0.186 0.000 2.576 291 W HA 0.103 4.763 4.660 0.000 0.000 0.270 291 W C 2.417 178.860 176.519 -0.126 0.000 1.255 291 W CA 0.806 58.058 57.345 -0.155 0.000 1.314 291 W CB -0.375 29.033 29.460 -0.087 0.000 1.101 291 W HN -0.078 nan 8.180 nan 0.000 0.595 292 S N 0.652 116.387 115.700 0.057 0.000 2.461 292 S HA -0.309 4.161 4.470 0.000 0.000 0.266 292 S C 1.341 175.951 174.600 0.016 0.000 1.138 292 S CA 2.071 60.293 58.200 0.037 0.000 1.146 292 S CB -0.438 62.772 63.200 0.016 0.000 1.042 292 S HN 0.326 nan 8.310 nan 0.000 0.448 293 E N 0.270 120.460 120.200 -0.017 0.000 2.476 293 E HA 0.205 4.555 4.350 0.000 0.000 0.199 293 E C -0.054 176.530 176.600 -0.026 0.000 1.021 293 E CA -0.031 56.361 56.400 -0.013 0.000 0.907 293 E CB 0.208 29.903 29.700 -0.008 0.000 0.974 293 E HN 0.311 nan 8.360 nan 0.000 0.489 294 V N 3.084 122.971 119.914 -0.044 0.000 2.529 294 V HA -0.020 4.100 4.120 0.000 0.000 0.292 294 V C 0.994 177.063 176.094 -0.041 0.000 1.028 294 V CA -0.260 62.008 62.300 -0.054 0.000 1.074 294 V CB 0.615 32.408 31.823 -0.051 0.000 0.958 294 V HN 0.158 nan 8.190 nan 0.000 0.481 295 S N 3.299 118.962 115.700 -0.061 0.000 2.566 295 S HA -0.008 4.462 4.470 0.000 0.000 0.280 295 S C 0.978 175.508 174.600 -0.116 0.000 1.343 295 S CA 0.217 58.378 58.200 -0.065 0.000 1.036 295 S CB 0.762 63.935 63.200 -0.046 0.000 0.866 295 S HN 0.813 nan 8.310 nan 0.000 0.526 296 E N 0.755 120.903 120.200 -0.087 0.000 2.427 296 E HA -0.058 4.292 4.350 0.000 0.000 0.196 296 E C 1.756 178.293 176.600 -0.104 0.000 1.028 296 E CA 1.303 57.641 56.400 -0.104 0.000 0.864 296 E CB -0.201 29.467 29.700 -0.053 0.000 0.813 296 E HN 0.893 nan 8.360 nan 0.000 0.514 297 E N -0.880 119.266 120.200 -0.091 0.000 2.216 297 E HA -0.079 4.271 4.350 0.000 0.000 0.192 297 E C 1.481 177.972 176.600 -0.180 0.000 0.988 297 E CA 0.888 57.252 56.400 -0.060 0.000 0.834 297 E CB 0.197 29.902 29.700 0.009 0.000 0.772 297 E HN 0.163 nan 8.360 nan 0.000 0.479 298 V N 1.439 121.145 119.914 -0.346 0.000 2.407 298 V HA -0.101 4.019 4.120 0.000 0.000 0.245 298 V C 1.404 177.245 176.094 -0.422 0.000 1.041 298 V CA 1.234 63.178 62.300 -0.593 0.000 1.040 298 V CB -0.376 31.024 31.823 -0.705 0.000 0.671 298 V HN 0.165 nan 8.190 nan 0.000 0.455 302 I N 0.502 121.066 120.570 -0.010 0.000 2.286 302 I HA -0.208 3.962 4.170 0.000 0.000 0.248 302 I C 2.154 178.347 176.117 0.127 0.000 1.115 302 I CA 1.280 62.628 61.300 0.081 0.000 1.392 302 I CB -0.211 37.910 38.000 0.203 0.000 1.065 302 I HN 0.284 nan 8.210 nan 0.000 0.418 303 R N 0.662 121.283 120.500 0.202 0.000 2.189 303 R HA -0.105 4.235 4.340 0.000 0.000 0.223 303 R C 1.326 177.709 176.300 0.139 0.000 1.092 303 R CA 1.149 57.379 56.100 0.217 0.000 0.989 303 R CB -0.411 30.013 30.300 0.206 0.000 0.876 303 R HN 0.520 nan 8.270 nan 0.000 0.457 304 N N -0.083 118.684 118.700 0.112 0.000 2.322 304 N HA 0.068 4.808 4.740 0.000 0.000 0.194 304 N C 0.969 176.541 175.510 0.104 0.000 1.126 304 N CA 0.002 53.121 53.050 0.115 0.000 0.845 304 N CB 0.415 38.981 38.487 0.131 0.000 0.976 304 N HN 0.135 nan 8.380 nan 0.000 0.475 305 L N -0.437 120.818 121.223 0.052 0.000 2.653 305 L HA 0.217 4.557 4.340 0.000 0.000 0.230 305 L C 0.976 177.784 176.870 -0.103 0.000 1.055 305 L CA 0.253 55.090 54.840 -0.006 0.000 0.880 305 L CB 0.403 42.426 42.059 -0.060 0.000 1.195 305 L HN 0.130 nan 8.230 nan 0.000 0.492 306 L N 0.470 121.571 121.223 -0.203 0.000 2.688 306 L HA 0.133 4.473 4.340 0.000 0.000 0.234 306 L C 0.413 177.391 176.870 0.179 0.000 1.192 306 L CA -0.026 54.537 54.840 -0.461 0.000 0.984 306 L CB -0.277 41.381 42.059 -0.668 0.000 1.232 306 L HN 0.057 nan 8.230 nan 0.000 0.465 307 K N 0.160 120.709 120.400 0.248 0.000 2.350 307 K HA 0.060 4.380 4.320 0.000 0.000 0.279 307 K C 1.037 177.857 176.600 0.367 0.000 1.027 307 K CA 0.036 56.482 56.287 0.265 0.000 0.969 307 K CB 1.769 34.373 32.500 0.174 0.000 0.954 307 K HN -0.084 nan 8.250 nan 0.000 0.474 308 T N 1.616 116.319 114.554 0.249 0.000 2.942 308 T HA -0.097 4.253 4.350 0.000 0.000 0.265 308 T C 0.172 174.871 174.700 -0.002 0.000 1.062 308 T CA 1.018 63.185 62.100 0.113 0.000 1.139 308 T CB 0.079 68.984 68.868 0.062 0.000 0.883 308 T HN 0.429 nan 8.240 nan 0.000 0.468 309 E N 1.092 121.298 120.200 0.011 0.000 2.167 309 E HA 0.231 4.581 4.350 0.000 0.000 0.284 309 E C -1.882 174.686 176.600 -0.053 0.000 1.016 309 E CA -2.492 53.875 56.400 -0.055 0.000 0.817 309 E CB 1.496 31.166 29.700 -0.050 0.000 1.080 309 E HN -0.000 nan 8.360 nan 0.000 0.397 310 P HA -0.237 nan 4.420 nan 0.000 0.215 310 P C 1.053 178.309 177.300 -0.073 0.000 1.163 310 P CA 2.230 65.264 63.100 -0.110 0.000 0.894 310 P CB -0.033 31.505 31.700 -0.270 0.000 0.791 311 T N -3.640 110.806 114.554 -0.181 0.000 2.977 311 T HA -0.170 4.180 4.350 0.000 0.000 0.271 311 T C 1.754 176.470 174.700 0.027 0.000 1.105 311 T CA 1.003 63.081 62.100 -0.037 0.000 1.116 311 T CB -0.866 67.967 68.868 -0.057 0.000 0.878 311 T HN 0.188 nan 8.240 nan 0.000 0.509 312 Q N -0.031 119.779 119.800 0.016 0.000 2.403 312 Q HA 0.228 4.568 4.340 0.000 0.000 0.203 312 Q C 1.135 177.184 176.000 0.082 0.000 0.932 312 Q CA -0.182 55.650 55.803 0.049 0.000 0.945 312 Q CB 0.288 29.053 28.738 0.045 0.000 1.045 312 Q HN 0.530 nan 8.270 nan 0.000 0.511 316 I N 1.406 122.078 120.570 0.170 0.000 2.361 316 I HA -0.017 4.153 4.170 0.000 0.000 0.251 316 I C 2.310 178.563 176.117 0.227 0.000 1.133 316 I CA 2.123 63.511 61.300 0.147 0.000 1.413 316 I CB -0.517 37.486 38.000 0.005 0.000 1.073 316 I HN 0.912 nan 8.210 nan 0.000 0.424 317 T N 0.082 114.744 114.554 0.180 0.000 2.737 317 T HA -0.166 4.184 4.350 0.000 0.000 0.265 317 T C 1.765 176.567 174.700 0.170 0.000 1.038 317 T CA 1.690 63.883 62.100 0.156 0.000 1.144 317 T CB -0.231 68.708 68.868 0.119 0.000 0.866 317 T HN 0.437 nan 8.240 nan 0.000 0.434 318 E N -0.000 120.307 120.200 0.178 0.000 2.070 318 E HA -0.074 4.276 4.350 0.000 0.000 0.197 318 E C 0.842 177.585 176.600 0.238 0.000 1.004 318 E CA 0.541 57.048 56.400 0.178 0.000 0.805 318 E CB -0.174 29.630 29.700 0.173 0.000 0.744 318 E HN 0.427 nan 8.360 nan 0.000 0.451 322 H N 2.728 121.753 119.070 -0.074 0.000 2.646 322 H HA 0.213 4.769 4.556 0.000 0.000 0.325 322 H C -1.565 173.747 175.328 -0.027 0.000 1.075 322 H CA -0.780 55.240 56.048 -0.046 0.000 1.421 322 H CB 1.741 31.457 29.762 -0.076 0.000 1.461 322 H HN -0.138 nan 8.280 nan 0.000 0.525 323 P HA -0.229 nan 4.420 nan 0.000 0.219 323 P C 1.330 178.758 177.300 0.213 0.000 1.158 323 P CA 1.621 64.782 63.100 0.101 0.000 0.895 323 P CB -0.128 31.593 31.700 0.035 0.000 0.792 324 W N -0.384 121.046 121.300 0.217 0.000 2.354 324 W HA -0.097 4.563 4.660 0.000 0.000 0.315 324 W C 1.045 177.526 176.519 -0.063 0.000 1.206 324 W CA 0.987 58.358 57.345 0.043 0.000 1.290 324 W CB -0.772 28.670 29.460 -0.031 0.000 1.152 324 W HN -0.217 nan 8.180 nan 0.000 0.489 328 S N -0.598 114.986 115.700 -0.193 0.000 2.465 328 S HA -0.105 4.365 4.470 0.000 0.000 0.241 328 S C 1.251 175.713 174.600 -0.231 0.000 1.000 328 S CA 1.635 59.664 58.200 -0.285 0.000 0.964 328 S CB -0.039 63.011 63.200 -0.250 0.000 0.763 328 S HN 0.640 nan 8.310 nan 0.000 0.512 329 T N -2.250 112.212 114.554 -0.154 0.000 3.316 329 T HA 0.681 5.031 4.350 0.000 0.000 0.253 329 T C 0.127 174.772 174.700 -0.091 0.000 0.995 329 T CA -0.027 62.003 62.100 -0.118 0.000 1.031 329 T CB 0.565 69.379 68.868 -0.090 0.000 1.125 329 T HN 0.235 nan 8.240 nan 0.000 0.539 330 K N -0.432 119.910 120.400 -0.097 0.000 2.614 330 K HA 0.570 4.891 4.320 0.000 0.000 0.192 330 K C -0.088 176.481 176.600 -0.053 0.000 1.398 330 K CA 0.198 56.449 56.287 -0.060 0.000 1.074 330 K CB 0.088 32.562 32.500 -0.044 0.000 1.182 330 K HN 0.522 nan 8.250 nan 0.000 0.604 331 V N 2.906 122.761 119.914 -0.098 0.000 2.439 331 V HA 0.642 4.762 4.120 0.000 0.000 0.282 331 V C -2.732 173.331 176.094 -0.051 0.000 1.039 331 V CA -2.293 59.959 62.300 -0.080 0.000 0.913 331 V CB 1.451 33.123 31.823 -0.251 0.000 0.983 331 V HN 0.350 nan 8.190 nan 0.000 0.460 332 P HA 0.248 nan 4.420 nan 0.000 0.271 332 P C -0.729 176.562 177.300 -0.016 0.000 1.218 332 P CA -0.023 63.077 63.100 -0.001 0.000 0.780 332 P CB 0.258 31.971 31.700 0.022 0.000 0.901 333 Q N -0.160 119.620 119.800 -0.033 0.000 2.296 333 Q HA 0.095 4.435 4.340 0.000 0.000 0.273 333 Q C 0.356 176.335 176.000 -0.035 0.000 0.900 333 Q CA -0.210 55.562 55.803 -0.052 0.000 0.993 333 Q CB -0.387 28.313 28.738 -0.063 0.000 1.132 333 Q HN 0.476 nan 8.270 nan 0.000 0.439 334 T N 0.612 115.157 114.554 -0.014 0.000 2.905 334 T HA 0.092 4.442 4.350 0.000 0.000 0.299 334 T C -2.233 172.461 174.700 -0.010 0.000 1.024 334 T CA -1.241 60.854 62.100 -0.007 0.000 1.151 334 T CB 0.442 69.310 68.868 0.000 0.000 0.987 334 T HN 0.026 nan 8.240 nan 0.000 0.535 335 P HA 0.312 nan 4.420 nan 0.000 0.270 335 P C -0.969 176.359 177.300 0.047 0.000 1.223 335 P CA -0.532 62.576 63.100 0.013 0.000 0.785 335 P CB 0.355 32.059 31.700 0.006 0.000 0.923 336 L N 2.236 123.509 121.223 0.083 0.000 2.406 336 L HA 0.267 4.607 4.340 0.000 0.000 0.272 336 L C 1.005 177.971 176.870 0.159 0.000 0.980 336 L CA -0.319 54.587 54.840 0.110 0.000 0.831 336 L CB 0.937 43.077 42.059 0.134 0.000 1.253 336 L HN 0.374 nan 8.230 nan 0.000 0.406 337 H N 0.702 119.722 119.070 -0.083 0.000 2.492 337 H HA -0.136 4.420 4.556 0.000 0.000 0.296 337 H C 1.477 176.768 175.328 -0.063 0.000 1.095 337 H CA 1.470 57.481 56.048 -0.062 0.000 1.281 337 H CB -0.326 29.395 29.762 -0.070 0.000 1.374 337 H HN 0.687 nan 8.280 nan 0.000 0.545 338 T N 0.139 114.716 114.554 0.038 0.000 2.364 338 T HA -0.321 4.029 4.350 0.000 0.000 0.234 338 T C 2.304 176.949 174.700 -0.090 0.000 1.421 338 T CA 2.473 64.527 62.100 -0.078 0.000 1.176 338 T CB -0.778 68.023 68.868 -0.112 0.000 0.859 338 T HN 0.461 nan 8.240 nan 0.000 0.407 339 S N 1.161 116.801 115.700 -0.101 0.000 2.390 339 S HA -0.291 4.179 4.470 0.000 0.000 0.234 339 S C 2.522 177.092 174.600 -0.051 0.000 1.063 339 S CA 2.462 60.607 58.200 -0.092 0.000 1.108 339 S CB -0.978 62.207 63.200 -0.026 0.000 0.975 339 S HN 0.748 nan 8.310 nan 0.000 0.442 340 R N 1.115 121.598 120.500 -0.028 0.000 2.082 340 R HA 0.003 4.343 4.340 0.000 0.000 0.228 340 R C 2.520 178.815 176.300 -0.009 0.000 1.140 340 R CA 1.906 57.991 56.100 -0.025 0.000 0.920 340 R CB -1.673 28.598 30.300 -0.048 0.000 0.828 340 R HN 0.339 nan 8.270 nan 0.000 0.430 341 V N 0.934 120.860 119.914 0.020 0.000 2.278 341 V HA -0.147 3.973 4.120 0.000 0.000 0.251 341 V C 1.841 177.938 176.094 0.004 0.000 1.062 341 V CA 1.553 63.880 62.300 0.045 0.000 1.038 341 V CB -0.811 31.079 31.823 0.113 0.000 0.646 341 V HN 0.539 nan 8.190 nan 0.000 0.447 342 L N 0.000 121.195 121.223 -0.047 0.000 2.949 342 L HA 0.000 4.340 4.340 0.000 0.000 0.249 342 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 342 L CB 0.000 41.954 42.059 -0.176 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502