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 1q9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQFPSS LAVSAGEKVT MScKSSQSLK SYLAWYQQKP GQFPKLLIYW DATA SEQUENCE AATRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.018 54.000 0.029 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 1.028 121.628 120.570 0.050 0.000 8.399 2 I HA -0.221 3.985 4.170 0.059 0.000 0.126 2 I C -0.622 175.527 176.117 0.053 0.000 1.785 2 I CA 0.095 61.431 61.300 0.058 0.000 2.148 2 I CB -0.554 37.488 38.000 0.071 0.000 3.696 2 I HN -0.070 nan 8.210 nan 0.000 0.202 3 V N 8.007 127.958 119.914 0.062 0.000 2.432 3 V HA 0.398 4.554 4.120 0.059 0.000 0.275 3 V C 0.576 176.716 176.094 0.077 0.000 1.043 3 V CA -0.476 61.866 62.300 0.070 0.000 0.925 3 V CB 1.547 33.418 31.823 0.080 0.000 0.985 3 V HN 0.474 nan 8.190 nan 0.000 0.466 4 M N 3.838 123.480 119.600 0.070 0.000 2.129 4 M HA 0.446 4.962 4.480 0.059 0.000 0.348 4 M C -0.180 176.166 176.300 0.075 0.000 1.116 4 M CA -0.039 55.296 55.300 0.059 0.000 1.022 4 M CB 1.077 33.686 32.600 0.015 0.000 1.599 4 M HN 0.536 nan 8.290 nan 0.000 0.449 5 S N 3.276 119.035 115.700 0.098 0.000 2.454 5 S HA 0.532 5.038 4.470 0.059 0.000 0.306 5 S C -0.359 174.228 174.600 -0.023 0.000 1.100 5 S CA -0.760 57.508 58.200 0.114 0.000 1.087 5 S CB 1.572 64.975 63.200 0.338 0.000 1.019 5 S HN 0.543 nan 8.310 nan 0.000 0.480 6 Q N 2.330 121.894 119.800 -0.394 0.000 2.454 6 Q HA 0.481 4.856 4.340 0.059 0.000 0.255 6 Q C -1.685 173.859 176.000 -0.760 0.000 1.034 6 Q CA -0.144 55.449 55.803 -0.350 0.000 0.736 6 Q CB 0.944 29.557 28.738 -0.209 0.000 1.210 6 Q HN 0.552 nan 8.270 nan 0.000 0.500 7 F N 2.532 122.544 119.950 0.104 0.000 2.569 7 F HA 0.444 5.005 4.527 0.058 0.000 0.312 7 F C -1.961 173.884 175.800 0.075 0.000 1.109 7 F CA -2.341 55.706 58.000 0.079 0.000 0.919 7 F CB 1.270 40.308 39.000 0.063 0.000 1.211 7 F HN 0.326 nan 8.300 nan 0.000 0.446 8 P HA 0.099 nan 4.420 nan 0.000 0.269 8 P C 0.320 177.691 177.300 0.118 0.000 1.209 8 P CA -0.127 63.108 63.100 0.226 0.000 0.776 8 P CB 1.264 33.049 31.700 0.142 0.000 0.876 9 S N -0.057 115.721 115.700 0.130 0.000 2.562 9 S HA 0.100 4.606 4.470 0.059 0.000 0.221 9 S C 0.777 175.396 174.600 0.033 0.000 0.975 9 S CA -0.071 58.131 58.200 0.003 0.000 0.918 9 S CB -0.183 63.031 63.200 0.024 0.000 0.772 9 S HN 0.530 nan 8.310 nan 0.000 0.531 10 S N 0.467 116.205 115.700 0.065 0.000 2.548 10 S HA 0.718 5.224 4.470 0.059 0.000 0.276 10 S C -1.620 173.018 174.600 0.063 0.000 1.129 10 S CA -0.715 57.522 58.200 0.061 0.000 0.931 10 S CB 1.108 64.344 63.200 0.060 0.000 1.068 10 S HN 0.246 nan 8.310 nan 0.000 0.480 11 L N 2.910 124.170 121.223 0.063 0.000 2.455 11 L HA 0.824 5.200 4.340 0.059 0.000 0.264 11 L C -0.509 176.400 176.870 0.064 0.000 0.968 11 L CA -0.445 54.427 54.840 0.053 0.000 0.827 11 L CB 1.647 43.725 42.059 0.032 0.000 1.317 11 L HN 0.875 nan 8.230 nan 0.000 0.407 12 A N 3.258 126.115 122.820 0.062 0.000 2.356 12 A HA 0.873 5.228 4.320 0.059 0.000 0.310 12 A C -0.836 176.781 177.584 0.054 0.000 1.075 12 A CA -0.482 51.602 52.037 0.080 0.000 0.746 12 A CB 1.881 20.947 19.000 0.110 0.000 1.221 12 A HN 0.666 nan 8.150 nan 0.000 0.443 13 V N -0.516 119.424 119.914 0.043 0.000 3.147 13 V HA 0.836 4.992 4.120 0.059 0.000 0.306 13 V C -0.218 175.878 176.094 0.003 0.000 1.209 13 V CA -0.662 61.647 62.300 0.014 0.000 1.023 13 V CB 1.471 33.285 31.823 -0.013 0.000 1.059 13 V HN 0.774 nan 8.190 nan 0.000 0.435 14 S N 1.596 117.289 115.700 -0.012 0.000 2.610 14 S HA 0.778 5.284 4.470 0.059 0.000 0.273 14 S C 0.507 175.082 174.600 -0.041 0.000 1.274 14 S CA 0.075 58.258 58.200 -0.029 0.000 1.023 14 S CB 1.425 64.609 63.200 -0.026 0.000 0.962 14 S HN 1.664 nan 8.310 nan 0.000 0.523 15 A N 1.204 123.994 122.820 -0.049 0.000 2.531 15 A HA 0.494 4.849 4.320 0.059 0.000 0.236 15 A C 1.491 179.043 177.584 -0.052 0.000 1.062 15 A CA 0.408 52.413 52.037 -0.053 0.000 0.760 15 A CB -0.954 18.014 19.000 -0.053 0.000 0.995 15 A HN 1.759 nan 8.150 nan 0.000 0.501 16 G N 1.250 110.014 108.800 -0.061 0.000 2.213 16 G HA2 -0.191 3.805 3.960 0.059 0.000 0.236 16 G HA3 -0.191 3.805 3.960 0.059 0.000 0.236 16 G C 0.063 174.925 174.900 -0.063 0.000 0.991 16 G CA 0.499 45.563 45.100 -0.060 0.000 0.629 16 G HN 0.875 nan 8.290 nan 0.000 0.517 17 E N 0.434 120.596 120.200 -0.064 0.000 2.250 17 E HA 0.521 4.906 4.350 0.059 0.000 0.269 17 E C 0.252 176.802 176.600 -0.083 0.000 1.018 17 E CA -0.739 55.623 56.400 -0.063 0.000 0.873 17 E CB 1.242 30.914 29.700 -0.047 0.000 1.134 17 E HN 0.253 nan 8.360 nan 0.000 0.403 18 K N 1.117 121.469 120.400 -0.080 0.000 2.295 18 K HA 0.266 4.622 4.320 0.059 0.000 0.270 18 K C -1.196 175.343 176.600 -0.101 0.000 1.011 18 K CA -0.206 56.023 56.287 -0.098 0.000 0.953 18 K CB 0.629 33.081 32.500 -0.081 0.000 0.956 18 K HN 0.194 nan 8.250 nan 0.000 0.477 19 V N 2.787 122.621 119.914 -0.134 0.000 2.733 19 V HA 0.318 4.474 4.120 0.059 0.000 0.306 19 V C -0.849 175.147 176.094 -0.163 0.000 1.084 19 V CA -0.816 61.401 62.300 -0.138 0.000 0.905 19 V CB 2.060 33.784 31.823 -0.164 0.000 1.010 19 V HN 1.025 nan 8.190 nan 0.000 0.424 20 T N 2.510 116.986 114.554 -0.130 0.000 2.881 20 T HA 0.807 5.192 4.350 0.059 0.000 0.290 20 T C -0.837 173.798 174.700 -0.108 0.000 1.000 20 T CA -0.665 61.354 62.100 -0.134 0.000 0.978 20 T CB 1.507 70.325 68.868 -0.083 0.000 0.997 20 T HN 0.426 nan 8.240 nan 0.000 0.443 21 M N 2.604 122.112 119.600 -0.154 0.000 2.456 21 M HA 0.543 5.059 4.480 0.059 0.000 0.324 21 M C 0.093 176.449 176.300 0.093 0.000 1.124 21 M CA -0.850 54.416 55.300 -0.056 0.000 0.959 21 M CB 2.403 34.927 32.600 -0.128 0.000 1.692 21 M HN 0.745 nan 8.290 nan 0.000 0.444 22 S N 1.252 117.071 115.700 0.198 0.000 2.525 22 S HA 0.645 5.151 4.470 0.059 0.000 0.290 22 S C -1.313 173.501 174.600 0.358 0.000 1.152 22 S CA -0.556 57.808 58.200 0.274 0.000 1.072 22 S CB 1.216 64.526 63.200 0.184 0.000 1.027 22 S HN 0.890 nan 8.310 nan 0.000 0.500 23 c N 5.578 124.409 118.600 0.385 0.000 2.516 23 c HA 0.694 5.299 4.570 0.059 0.000 0.338 23 c C -1.298 172.964 174.090 0.285 0.000 1.132 23 c CA -0.597 55.882 56.329 0.249 0.000 1.310 23 c CB 0.009 42.544 42.510 0.042 0.000 1.898 23 c HN 1.013 nan 8.230 nan 0.000 0.452 24 K N 3.700 124.225 120.400 0.210 0.000 2.371 24 K HA 0.687 5.042 4.320 0.059 0.000 0.251 24 K C -0.519 176.187 176.600 0.177 0.000 0.934 24 K CA -0.218 56.194 56.287 0.207 0.000 0.798 24 K CB 2.238 34.834 32.500 0.161 0.000 1.204 24 K HN 0.784 nan 8.250 nan 0.000 0.427 25 S N -0.450 115.364 115.700 0.190 0.000 2.549 25 S HA 0.157 4.662 4.470 0.059 0.000 0.297 25 S C 0.937 175.600 174.600 0.106 0.000 1.115 25 S CA -0.679 57.605 58.200 0.140 0.000 1.059 25 S CB 1.651 64.946 63.200 0.158 0.000 1.046 25 S HN 0.637 nan 8.310 nan 0.000 0.506 26 S N 1.152 116.904 115.700 0.087 0.000 2.481 26 S HA 0.044 4.550 4.470 0.059 0.000 0.231 26 S C 0.429 175.065 174.600 0.060 0.000 0.996 26 S CA 0.140 58.383 58.200 0.071 0.000 0.942 26 S CB -0.576 62.664 63.200 0.067 0.000 0.768 26 S HN 0.818 nan 8.310 nan 0.000 0.520 27 Q N 0.426 120.263 119.800 0.063 0.000 2.416 27 Q HA 0.483 4.858 4.340 0.059 0.000 0.281 27 Q C -1.192 174.823 176.000 0.024 0.000 1.067 27 Q CA -0.614 55.217 55.803 0.047 0.000 0.809 27 Q CB 1.989 30.765 28.738 0.065 0.000 1.418 27 Q HN 0.198 nan 8.270 nan 0.000 0.411 28 S N 0.955 116.642 115.700 -0.023 0.000 2.560 28 S HA 0.229 4.734 4.470 0.059 0.000 0.284 28 S C 0.250 174.683 174.600 -0.279 0.000 1.327 28 S CA 0.061 58.213 58.200 -0.080 0.000 1.055 28 S CB 0.180 63.324 63.200 -0.095 0.000 0.868 28 S HN 0.507 nan 8.310 nan 0.000 0.506 29 L N 3.436 124.541 121.223 -0.197 0.000 2.615 29 L HA 0.448 4.823 4.340 0.059 0.000 0.206 29 L C 0.578 177.252 176.870 -0.327 0.000 1.581 29 L CA -1.120 53.499 54.840 -0.368 0.000 3.015 29 L CB -0.685 41.376 42.059 0.004 0.000 2.814 29 L HN 0.583 nan 8.230 nan 0.000 0.914 30 K N 0.989 121.373 120.400 -0.026 0.000 2.463 30 K HA -0.139 4.217 4.320 0.059 0.000 0.248 30 K C -0.458 176.129 176.600 -0.021 0.000 1.085 30 K CA 0.249 56.450 56.287 -0.143 0.000 1.110 30 K CB -0.307 31.885 32.500 -0.513 0.000 0.702 30 K HN 0.286 nan 8.250 nan 0.000 0.420 31 S N 1.401 117.089 115.700 -0.019 0.000 2.462 31 S HA 0.242 4.747 4.470 0.059 0.000 0.294 31 S C -0.877 173.697 174.600 -0.043 0.000 1.144 31 S CA -0.686 57.586 58.200 0.119 0.000 1.088 31 S CB 0.341 63.728 63.200 0.312 0.000 1.009 31 S HN 0.322 nan 8.310 nan 0.000 0.484 32 Y N 3.091 123.465 120.300 0.124 0.000 2.724 32 Y HA 0.490 5.075 4.550 0.059 0.000 0.332 32 Y C -0.195 175.695 175.900 -0.017 0.000 1.276 32 Y CA -0.560 57.644 58.100 0.173 0.000 1.597 32 Y CB -0.155 38.459 38.460 0.256 0.000 1.584 32 Y HN 0.419 nan 8.280 nan 0.000 0.478 33 L N 1.825 122.981 121.223 -0.111 0.000 2.431 33 L HA 0.962 5.337 4.340 0.059 0.000 0.266 33 L C -1.025 175.718 176.870 -0.211 0.000 0.978 33 L CA -0.586 54.055 54.840 -0.331 0.000 0.822 33 L CB 1.670 43.199 42.059 -0.884 0.000 1.310 33 L HN 0.322 nan 8.230 nan 0.000 0.409 34 A N 3.184 125.861 122.820 -0.239 0.000 2.423 34 A HA 0.853 5.209 4.320 0.059 0.000 0.304 34 A C -2.159 175.246 177.584 -0.299 0.000 1.104 34 A CA -0.482 51.455 52.037 -0.166 0.000 0.757 34 A CB 0.970 19.904 19.000 -0.110 0.000 1.313 34 A HN 0.704 nan 8.150 nan 0.000 0.423 35 W N -0.158 121.050 121.300 -0.154 0.000 2.702 35 W HA 0.678 5.373 4.660 0.058 0.000 0.331 35 W C -1.273 175.122 176.519 -0.207 0.000 1.049 35 W CA 0.079 57.413 57.345 -0.018 0.000 1.230 35 W CB 1.582 31.066 29.460 0.040 0.000 1.408 35 W HN 0.596 nan 8.180 nan 0.000 0.492 36 Y N 1.221 121.780 120.300 0.431 0.000 2.499 36 Y HA 0.360 4.945 4.550 0.059 0.000 0.347 36 Y C -0.101 175.948 175.900 0.248 0.000 0.987 36 Y CA -1.347 56.930 58.100 0.295 0.000 1.044 36 Y CB 2.226 40.855 38.460 0.281 0.000 1.245 36 Y HN 0.288 nan 8.280 nan 0.000 0.461 37 Q N 2.969 122.886 119.800 0.195 0.000 2.322 37 Q HA 0.354 4.729 4.340 0.059 0.000 0.265 37 Q C -1.476 174.469 176.000 -0.092 0.000 0.985 37 Q CA -0.819 54.894 55.803 -0.150 0.000 0.849 37 Q CB 1.655 30.258 28.738 -0.224 0.000 1.274 37 Q HN 0.814 nan 8.270 nan 0.000 0.449 38 Q N 4.228 123.946 119.800 -0.137 0.000 2.394 38 Q HA 0.309 4.685 4.340 0.059 0.000 0.261 38 Q C -1.196 174.733 176.000 -0.117 0.000 1.023 38 Q CA -0.471 55.297 55.803 -0.060 0.000 0.720 38 Q CB 1.155 29.940 28.738 0.078 0.000 1.241 38 Q HN 0.503 nan 8.270 nan 0.000 0.483 39 K N 3.483 123.799 120.400 -0.139 0.000 2.219 39 K HA 0.282 4.638 4.320 0.059 0.000 0.258 39 K C -2.240 174.312 176.600 -0.081 0.000 1.008 39 K CA -1.630 54.588 56.287 -0.114 0.000 0.928 39 K CB 0.297 32.727 32.500 -0.118 0.000 0.983 39 K HN 0.486 nan 8.250 nan 0.000 0.484 40 P HA -0.123 nan 4.420 nan 0.000 0.260 40 P C 0.487 177.760 177.300 -0.045 0.000 1.185 40 P CA 0.857 63.936 63.100 -0.036 0.000 0.763 40 P CB 0.236 31.918 31.700 -0.029 0.000 0.776 41 G N 2.429 111.211 108.800 -0.030 0.000 2.168 41 G HA2 -0.246 3.750 3.960 0.059 0.000 0.263 41 G HA3 -0.246 3.750 3.960 0.059 0.000 0.263 41 G C 0.062 174.936 174.900 -0.044 0.000 0.977 41 G CA 0.147 45.230 45.100 -0.028 0.000 0.659 41 G HN 0.638 nan 8.290 nan 0.000 0.533 42 Q N -0.945 118.804 119.800 -0.085 0.000 2.385 42 Q HA 0.714 5.090 4.340 0.059 0.000 0.262 42 Q C 0.382 176.314 176.000 -0.113 0.000 1.050 42 Q CA -1.019 54.685 55.803 -0.165 0.000 0.903 42 Q CB 1.019 29.564 28.738 -0.323 0.000 1.325 42 Q HN 0.522 nan 8.270 nan 0.000 0.485 43 F N -0.571 119.357 119.950 -0.037 0.000 2.370 43 F HA 0.596 5.159 4.527 0.059 0.000 0.319 43 F C -2.197 173.579 175.800 -0.039 0.000 1.129 43 F CA -2.579 55.389 58.000 -0.052 0.000 1.109 43 F CB -0.520 38.451 39.000 -0.049 0.000 1.262 43 F HN 0.248 nan 8.300 nan 0.000 0.534 44 P HA 0.169 nan 4.420 nan 0.000 0.274 44 P C -1.600 175.861 177.300 0.268 0.000 1.237 44 P CA -0.532 62.651 63.100 0.139 0.000 0.793 44 P CB 1.432 33.157 31.700 0.040 0.000 0.977 45 K N 1.831 122.365 120.400 0.224 0.000 2.443 45 K HA 0.373 4.729 4.320 0.059 0.000 0.252 45 K C -0.685 176.044 176.600 0.214 0.000 0.933 45 K CA -0.926 55.483 56.287 0.204 0.000 0.792 45 K CB 1.584 34.111 32.500 0.045 0.000 1.185 45 K HN 0.461 nan 8.250 nan 0.000 0.425 46 L N 5.512 126.839 121.223 0.173 0.000 2.410 46 L HA 0.046 4.421 4.340 0.059 0.000 0.273 46 L C -0.278 176.525 176.870 -0.111 0.000 1.152 46 L CA -0.218 54.557 54.840 -0.109 0.000 0.855 46 L CB 0.574 42.599 42.059 -0.056 0.000 1.129 46 L HN 0.843 nan 8.230 nan 0.000 0.463 47 L N 6.125 127.247 121.223 -0.169 0.000 2.519 47 L HA 0.420 4.796 4.340 0.059 0.000 0.194 47 L C 0.253 177.072 176.870 -0.085 0.000 1.072 47 L CA 0.841 55.596 54.840 -0.142 0.000 0.845 47 L CB 0.305 42.262 42.059 -0.170 0.000 1.138 47 L HN 0.493 nan 8.230 nan 0.000 0.487 48 I N -1.400 119.149 120.570 -0.036 0.000 2.769 48 I HA 0.303 4.508 4.170 0.059 0.000 0.298 48 I C -1.337 174.793 176.117 0.021 0.000 1.128 48 I CA -0.947 60.342 61.300 -0.018 0.000 1.031 48 I CB 2.355 40.411 38.000 0.092 0.000 1.235 48 I HN 0.024 nan 8.210 nan 0.000 0.423 49 Y N 1.231 121.473 120.300 -0.095 0.000 2.638 49 Y HA 0.558 5.143 4.550 0.059 0.000 0.339 49 Y C -0.908 174.979 175.900 -0.021 0.000 1.084 49 Y CA -1.628 56.374 58.100 -0.163 0.000 1.068 49 Y CB 0.578 38.818 38.460 -0.367 0.000 1.294 49 Y HN 0.580 nan 8.280 nan 0.000 0.480 50 W N 1.096 122.423 121.300 0.044 0.000 5.538 50 W HA -0.259 4.436 4.660 0.060 0.000 0.377 50 W C 1.187 177.638 176.519 -0.113 0.000 1.406 50 W CA 2.476 59.734 57.345 -0.144 0.000 0.940 50 W CB -1.981 27.413 29.460 -0.110 0.000 2.536 50 W HN 1.638 nan 8.180 nan 0.000 1.504 51 A N -2.635 120.257 122.820 0.119 0.000 3.292 51 A HA -0.171 4.185 4.320 0.059 0.000 0.241 51 A C 1.583 179.278 177.584 0.185 0.000 0.569 51 A CA 3.632 55.759 52.037 0.151 0.000 1.149 51 A CB -1.877 17.258 19.000 0.226 0.000 1.321 51 A HN 1.730 nan 8.150 nan 0.000 0.679 52 A N -1.953 120.933 122.820 0.110 0.000 2.671 52 A HA 0.554 4.910 4.320 0.059 0.000 0.265 52 A C 0.513 178.077 177.584 -0.033 0.000 1.148 52 A CA 1.193 53.265 52.037 0.057 0.000 0.977 52 A CB 0.287 19.327 19.000 0.067 0.000 1.242 52 A HN 0.822 nan 8.150 nan 0.000 0.591 53 T N 1.292 115.760 114.554 -0.143 0.000 2.743 53 T HA 0.317 4.703 4.350 0.059 0.000 0.293 53 T C 0.145 174.571 174.700 -0.456 0.000 0.945 53 T CA -0.204 61.696 62.100 -0.335 0.000 1.030 53 T CB 0.736 69.264 68.868 -0.567 0.000 0.912 53 T HN 0.449 nan 8.240 nan 0.000 0.483 54 R N 2.638 122.988 120.500 -0.252 0.000 2.347 54 R HA 0.174 4.549 4.340 0.059 0.000 0.304 54 R C 0.316 176.519 176.300 -0.160 0.000 1.072 54 R CA -0.540 55.462 56.100 -0.164 0.000 0.980 54 R CB 0.507 30.770 30.300 -0.061 0.000 0.986 54 R HN 0.553 nan 8.270 nan 0.000 0.448 55 E N 2.466 122.617 120.200 -0.082 0.000 2.404 55 E HA -0.020 4.365 4.350 0.059 0.000 0.261 55 E C -0.827 175.788 176.600 0.026 0.000 1.074 55 E CA 0.113 56.544 56.400 0.051 0.000 0.917 55 E CB 1.049 30.796 29.700 0.078 0.000 0.965 55 E HN 0.491 nan 8.360 nan 0.000 0.433 56 S N 2.535 118.264 115.700 0.049 0.000 2.546 56 S HA 0.353 4.858 4.470 0.059 0.000 0.290 56 S C 0.962 175.575 174.600 0.022 0.000 1.290 56 S CA 0.951 59.170 58.200 0.031 0.000 1.069 56 S CB -0.523 62.697 63.200 0.034 0.000 0.846 56 S HN 1.084 nan 8.310 nan 0.000 0.495 57 G N 2.840 111.652 108.800 0.020 0.000 2.176 57 G HA2 -0.212 3.784 3.960 0.059 0.000 0.253 57 G HA3 -0.212 3.784 3.960 0.059 0.000 0.253 57 G C 0.002 174.912 174.900 0.017 0.000 0.979 57 G CA 0.056 45.167 45.100 0.019 0.000 0.641 57 G HN 0.994 nan 8.290 nan 0.000 0.530 58 V N 2.028 121.949 119.914 0.012 0.000 2.432 58 V HA 0.449 4.605 4.120 0.059 0.000 0.275 58 V C -1.341 174.804 176.094 0.086 0.000 1.043 58 V CA -1.540 60.766 62.300 0.011 0.000 0.925 58 V CB 1.416 33.212 31.823 -0.046 0.000 0.985 58 V HN 0.118 nan 8.190 nan 0.000 0.466 59 P HA 0.076 nan 4.420 nan 0.000 0.266 59 P C 0.010 177.419 177.300 0.182 0.000 1.193 59 P CA 0.007 63.216 63.100 0.182 0.000 0.770 59 P CB 0.501 32.344 31.700 0.239 0.000 0.836 60 D N 0.938 121.387 120.400 0.082 0.000 2.392 60 D HA -0.079 4.597 4.640 0.059 0.000 0.228 60 D C 1.559 177.861 176.300 0.004 0.000 1.003 60 D CA 0.708 54.734 54.000 0.044 0.000 0.917 60 D CB -0.156 40.652 40.800 0.012 0.000 0.890 60 D HN 0.327 nan 8.370 nan 0.000 0.532 61 R N -0.263 120.216 120.500 -0.035 0.000 2.148 61 R HA -0.008 4.367 4.340 0.059 0.000 0.227 61 R C 0.080 176.184 176.300 -0.326 0.000 1.103 61 R CA 0.467 56.437 56.100 -0.217 0.000 0.983 61 R CB -0.105 29.988 30.300 -0.346 0.000 0.874 61 R HN 0.178 nan 8.270 nan 0.000 0.451 62 F N 0.568 120.473 119.950 -0.075 0.000 2.404 62 F HA 0.247 4.809 4.527 0.059 0.000 0.345 62 F C 0.312 176.043 175.800 -0.115 0.000 1.110 62 F CA -0.133 57.801 58.000 -0.110 0.000 1.130 62 F CB 1.737 40.686 39.000 -0.085 0.000 1.129 62 F HN -0.277 nan 8.300 nan 0.000 0.500 63 T N 1.920 116.476 114.554 0.003 0.000 2.971 63 T HA 0.604 4.990 4.350 0.059 0.000 0.304 63 T C -0.133 174.515 174.700 -0.088 0.000 1.038 63 T CA -0.947 61.132 62.100 -0.035 0.000 1.007 63 T CB 1.672 70.510 68.868 -0.050 0.000 1.055 63 T HN 0.815 nan 8.240 nan 0.000 0.451 64 G N 1.384 110.159 108.800 -0.041 0.000 2.400 64 G HA2 0.723 4.719 3.960 0.059 0.000 0.333 64 G HA3 0.723 4.719 3.960 0.059 0.000 0.333 64 G C -0.557 174.392 174.900 0.083 0.000 1.143 64 G CA -0.602 44.498 45.100 -0.000 0.000 0.914 64 G HN 0.952 nan 8.290 nan 0.000 0.480 65 S N -0.555 115.240 115.700 0.158 0.000 2.656 65 S HA 0.940 5.446 4.470 0.059 0.000 0.273 65 S C -0.092 174.658 174.600 0.250 0.000 1.168 65 S CA 0.016 58.311 58.200 0.158 0.000 0.817 65 S CB 1.542 64.783 63.200 0.067 0.000 1.146 65 S HN 2.617 nan 8.310 nan 0.000 0.475 66 G N -0.248 108.636 108.800 0.139 0.000 2.555 66 G HA2 0.414 4.409 3.960 0.059 0.000 0.686 66 G HA3 0.414 4.409 3.960 0.059 0.000 0.686 66 G C -0.569 174.314 174.900 -0.029 0.000 1.275 66 G CA -0.110 44.982 45.100 -0.013 0.000 0.871 66 G HN 1.879 nan 8.290 nan 0.000 0.603 67 S N -0.979 114.507 115.700 -0.356 0.000 2.565 67 S HA 0.880 5.386 4.470 0.059 0.000 0.269 67 S C 1.100 175.476 174.600 -0.372 0.000 1.153 67 S CA 1.325 59.429 58.200 -0.160 0.000 0.835 67 S CB 1.064 64.242 63.200 -0.038 0.000 1.122 67 S HN 2.992 nan 8.310 nan 0.000 0.462 68 G N 2.213 110.967 108.800 -0.077 0.000 3.274 68 G HA2 -0.340 3.656 3.960 0.059 0.000 0.313 68 G HA3 -0.340 3.656 3.960 0.059 0.000 0.313 68 G C 0.874 175.756 174.900 -0.029 0.000 1.295 68 G CA 1.552 46.612 45.100 -0.067 0.000 1.004 68 G HN 1.993 nan 8.290 nan 0.000 0.614 69 T N -2.365 112.079 114.554 -0.183 0.000 3.043 69 T HA 0.430 4.815 4.350 0.059 0.000 0.272 69 T C -0.085 174.523 174.700 -0.154 0.000 0.990 69 T CA 0.968 63.051 62.100 -0.029 0.000 0.897 69 T CB 0.702 69.575 68.868 0.009 0.000 1.111 69 T HN 0.489 nan 8.240 nan 0.000 0.529 70 D N 1.054 121.123 120.400 -0.552 0.000 2.492 70 D HA 0.556 5.232 4.640 0.059 0.000 0.248 70 D C -1.316 174.554 176.300 -0.717 0.000 1.101 70 D CA -0.230 53.540 54.000 -0.384 0.000 0.840 70 D CB 1.638 42.316 40.800 -0.203 0.000 1.209 70 D HN 0.233 nan 8.370 nan 0.000 0.524 71 F N 0.157 120.190 119.950 0.137 0.000 2.613 71 F HA 0.493 5.055 4.527 0.059 0.000 0.314 71 F C 0.587 176.574 175.800 0.312 0.000 1.075 71 F CA -0.798 57.332 58.000 0.216 0.000 0.945 71 F CB 2.315 41.465 39.000 0.250 0.000 1.310 71 F HN 0.066 nan 8.300 nan 0.000 0.467 72 T N 0.000 114.840 114.554 0.477 0.000 2.900 72 T HA 0.739 5.125 4.350 0.059 0.000 0.303 72 T C -1.988 172.680 174.700 -0.054 0.000 1.142 72 T CA -0.745 61.504 62.100 0.249 0.000 1.007 72 T CB 1.847 70.762 68.868 0.078 0.000 1.156 72 T HN 0.672 nan 8.240 nan 0.000 0.490 73 L N 1.929 122.830 121.223 -0.538 0.000 2.356 73 L HA 0.788 5.164 4.340 0.059 0.000 0.277 73 L C -0.625 175.952 176.870 -0.489 0.000 0.996 73 L CA 0.071 54.372 54.840 -0.897 0.000 0.822 73 L CB 1.977 42.914 42.059 -1.869 0.000 1.256 73 L HN 0.985 nan 8.230 nan 0.000 0.413 74 T N 6.092 120.448 114.554 -0.330 0.000 2.856 74 T HA 0.638 5.024 4.350 0.059 0.000 0.283 74 T C -0.309 174.231 174.700 -0.267 0.000 1.008 74 T CA -0.210 61.740 62.100 -0.249 0.000 0.997 74 T CB 1.315 70.083 68.868 -0.167 0.000 0.992 74 T HN 0.452 nan 8.240 nan 0.000 0.454 75 I N 2.536 122.923 120.570 -0.304 0.000 2.420 75 I HA 0.202 4.408 4.170 0.059 0.000 0.282 75 I C 1.252 177.187 176.117 -0.303 0.000 1.019 75 I CA -0.537 60.511 61.300 -0.419 0.000 1.130 75 I CB 1.638 39.340 38.000 -0.497 0.000 1.262 75 I HN 0.640 nan 8.210 nan 0.000 0.454 76 S N 3.201 118.738 115.700 -0.272 0.000 2.427 76 S HA -0.211 4.294 4.470 0.059 0.000 0.231 76 S C 1.001 175.499 174.600 -0.170 0.000 1.045 76 S CA 1.639 59.728 58.200 -0.186 0.000 1.154 76 S CB -0.100 63.003 63.200 -0.160 0.000 1.093 76 S HN 0.679 nan 8.310 nan 0.000 0.422 77 S N 1.274 116.861 115.700 -0.188 0.000 2.718 77 S HA 0.459 4.964 4.470 0.059 0.000 0.294 77 S C -0.547 173.949 174.600 -0.174 0.000 1.157 77 S CA -0.677 57.434 58.200 -0.149 0.000 1.121 77 S CB 0.579 63.712 63.200 -0.111 0.000 1.015 77 S HN 0.161 nan 8.310 nan 0.000 0.479 78 V N 5.621 125.437 119.914 -0.163 0.000 2.694 78 V HA 0.133 4.289 4.120 0.059 0.000 0.306 78 V C 0.464 176.500 176.094 -0.097 0.000 1.054 78 V CA 0.514 62.725 62.300 -0.148 0.000 1.161 78 V CB 0.751 32.508 31.823 -0.110 0.000 0.916 78 V HN 0.794 nan 8.190 nan 0.000 0.490 79 Q N 2.387 122.142 119.800 -0.074 0.000 2.387 79 Q HA 0.595 4.971 4.340 0.059 0.000 0.273 79 Q C 1.083 177.073 176.000 -0.016 0.000 1.089 79 Q CA -0.308 55.470 55.803 -0.041 0.000 0.824 79 Q CB 1.959 30.678 28.738 -0.030 0.000 1.367 79 Q HN 0.754 nan 8.270 nan 0.000 0.443 80 A N 1.544 124.350 122.820 -0.023 0.000 1.958 80 A HA -0.278 4.077 4.320 0.059 0.000 0.221 80 A C 1.688 179.270 177.584 -0.004 0.000 1.178 80 A CA 2.293 54.316 52.037 -0.024 0.000 0.642 80 A CB -0.628 18.348 19.000 -0.040 0.000 0.816 80 A HN 0.888 nan 8.150 nan 0.000 0.453 81 E N -0.603 119.603 120.200 0.010 0.000 2.478 81 E HA -0.147 4.239 4.350 0.059 0.000 0.198 81 E C 0.088 176.733 176.600 0.076 0.000 1.046 81 E CA 0.939 57.355 56.400 0.027 0.000 0.870 81 E CB -0.303 29.414 29.700 0.028 0.000 0.818 81 E HN 0.508 nan 8.360 nan 0.000 0.527 82 D N 1.290 121.756 120.400 0.110 0.000 2.349 82 D HA 0.024 4.700 4.640 0.059 0.000 0.224 82 D C 0.721 177.159 176.300 0.229 0.000 1.029 82 D CA 0.070 54.208 54.000 0.229 0.000 0.879 82 D CB -0.014 40.910 40.800 0.208 0.000 0.906 82 D HN 0.274 nan 8.370 nan 0.000 0.528 83 L N 0.894 122.185 121.223 0.113 0.000 2.584 83 L HA 0.231 4.607 4.340 0.059 0.000 0.272 83 L C -0.118 176.785 176.870 0.054 0.000 1.195 83 L CA 0.112 55.003 54.840 0.085 0.000 0.920 83 L CB -0.086 41.982 42.059 0.015 0.000 1.173 83 L HN 0.012 nan 8.230 nan 0.000 0.489 84 A N 3.928 126.787 122.820 0.066 0.000 2.415 84 A HA 0.545 4.900 4.320 0.059 0.000 0.294 84 A C -1.640 175.882 177.584 -0.104 0.000 1.019 84 A CA -0.528 51.451 52.037 -0.096 0.000 0.603 84 A CB 0.677 19.491 19.000 -0.309 0.000 1.382 84 A HN 0.350 nan 8.150 nan 0.000 0.483 85 V N 0.774 120.568 119.914 -0.200 0.000 2.398 85 V HA 0.524 4.680 4.120 0.059 0.000 0.286 85 V C -1.269 174.628 176.094 -0.328 0.000 1.026 85 V CA -0.201 61.996 62.300 -0.171 0.000 0.868 85 V CB 0.934 32.669 31.823 -0.147 0.000 0.982 85 V HN 0.664 nan 8.190 nan 0.000 0.443 86 Y N 4.143 124.385 120.300 -0.096 0.000 2.331 86 Y HA 0.610 5.195 4.550 0.059 0.000 0.338 86 Y C -0.420 175.484 175.900 0.006 0.000 0.992 86 Y CA -0.468 57.686 58.100 0.090 0.000 1.121 86 Y CB 1.297 39.876 38.460 0.200 0.000 1.184 86 Y HN 0.533 nan 8.280 nan 0.000 0.469 87 Y N 2.026 122.573 120.300 0.411 0.000 2.409 87 Y HA 0.530 5.115 4.550 0.058 0.000 0.339 87 Y C 0.285 176.342 175.900 0.261 0.000 1.033 87 Y CA -1.385 56.903 58.100 0.313 0.000 1.094 87 Y CB 1.224 39.842 38.460 0.263 0.000 1.210 87 Y HN 0.713 nan 8.280 nan 0.000 0.456 88 c N 1.714 120.347 118.600 0.055 0.000 2.349 88 c HA 0.880 5.486 4.570 0.059 0.000 0.361 88 c C -0.607 173.404 174.090 -0.131 0.000 1.189 88 c CA -1.099 54.956 56.329 -0.457 0.000 2.155 88 c CB 1.190 43.057 42.510 -1.072 0.000 2.336 88 c HN 0.942 nan 8.230 nan 0.000 0.540 89 K N 1.646 121.893 120.400 -0.256 0.000 2.565 89 K HA 0.360 4.715 4.320 0.059 0.000 0.251 89 K C -1.190 175.243 176.600 -0.278 0.000 0.956 89 K CA -0.025 56.062 56.287 -0.334 0.000 0.809 89 K CB 1.749 33.923 32.500 -0.543 0.000 1.267 89 K HN 0.991 nan 8.250 nan 0.000 0.438 90 Q N 1.267 120.926 119.800 -0.236 0.000 2.259 90 Q HA 0.345 4.720 4.340 0.059 0.000 0.246 90 Q C -0.206 175.758 176.000 -0.060 0.000 0.920 90 Q CA -0.170 55.563 55.803 -0.117 0.000 0.895 90 Q CB 1.650 30.358 28.738 -0.049 0.000 1.220 90 Q HN 0.489 nan 8.270 nan 0.000 0.439 91 S N 0.652 116.395 115.700 0.072 0.000 2.952 91 S HA 0.089 4.595 4.470 0.059 0.000 0.251 91 S C 0.316 174.995 174.600 0.133 0.000 1.021 91 S CA -0.479 57.773 58.200 0.088 0.000 1.067 91 S CB -0.367 62.914 63.200 0.136 0.000 1.002 91 S HN 0.651 nan 8.310 nan 0.000 0.574 92 Y N 2.989 123.307 120.300 0.029 0.000 2.263 92 Y HA 0.271 4.856 4.550 0.059 0.000 0.292 92 Y C 0.479 176.331 175.900 -0.081 0.000 1.130 92 Y CA 1.200 59.275 58.100 -0.041 0.000 1.179 92 Y CB 0.051 38.527 38.460 0.026 0.000 0.998 92 Y HN 0.507 nan 8.280 nan 0.000 0.532 93 N N 0.651 119.325 118.700 -0.045 0.000 2.558 93 N HA 0.317 5.093 4.740 0.059 0.000 0.285 93 N C -1.026 174.450 175.510 -0.057 0.000 1.112 93 N CA -0.237 52.742 53.050 -0.117 0.000 0.857 93 N CB 0.354 38.802 38.487 -0.064 0.000 1.376 93 N HN 0.129 nan 8.380 nan 0.000 0.526 94 L N 0.835 122.014 121.223 -0.074 0.000 7.357 94 L HA -0.321 4.054 4.340 0.059 0.000 0.053 94 L C -0.238 176.599 176.870 -0.056 0.000 1.534 94 L CA 1.433 56.240 54.840 -0.055 0.000 1.544 94 L CB -1.134 40.901 42.059 -0.040 0.000 2.835 94 L HN 0.798 nan 8.230 nan 0.000 1.139 95 R N -1.816 118.644 120.500 -0.067 0.000 2.707 95 R HA 0.809 5.185 4.340 0.059 0.000 0.272 95 R C -1.373 174.842 176.300 -0.140 0.000 1.011 95 R CA -0.219 55.803 56.100 -0.129 0.000 0.893 95 R CB 2.209 32.397 30.300 -0.187 0.000 1.233 95 R HN 0.574 nan 8.270 nan 0.000 0.464 96 T N 1.413 115.833 114.554 -0.223 0.000 3.105 96 T HA 0.475 4.861 4.350 0.059 0.000 0.321 96 T C -1.222 173.329 174.700 -0.250 0.000 1.135 96 T CA -0.659 61.355 62.100 -0.143 0.000 1.053 96 T CB 0.743 69.588 68.868 -0.038 0.000 1.133 96 T HN 0.193 nan 8.240 nan 0.000 0.463 97 F N 1.286 121.215 119.950 -0.035 0.000 2.399 97 F HA 0.673 5.236 4.527 0.060 0.000 0.328 97 F C 1.332 177.143 175.800 0.019 0.000 1.084 97 F CA -0.164 57.821 58.000 -0.025 0.000 1.053 97 F CB 1.049 40.001 39.000 -0.080 0.000 1.209 97 F HN 0.738 nan 8.300 nan 0.000 0.502 98 G N 0.066 109.017 108.800 0.251 0.000 2.557 98 G HA2 0.403 4.398 3.960 0.059 0.000 0.292 98 G HA3 0.403 4.398 3.960 0.059 0.000 0.292 98 G C 0.890 175.925 174.900 0.226 0.000 1.237 98 G CA -0.367 44.822 45.100 0.148 0.000 0.978 98 G HN 0.895 nan 8.290 nan 0.000 0.498 99 G N -1.511 107.340 108.800 0.085 0.000 2.848 99 G HA2 0.470 4.466 3.960 0.059 0.000 0.208 99 G HA3 0.470 4.466 3.960 0.059 0.000 0.208 99 G C 0.997 175.907 174.900 0.016 0.000 1.152 99 G CA 0.958 46.110 45.100 0.086 0.000 0.789 99 G HN 1.933 nan 8.290 nan 0.000 0.531 100 G N -1.471 107.263 108.800 -0.111 0.000 2.716 100 G HA2 0.059 4.054 3.960 0.059 0.000 0.686 100 G HA3 0.059 4.054 3.960 0.059 0.000 0.686 100 G C -0.496 174.252 174.900 -0.253 0.000 1.337 100 G CA -0.308 44.513 45.100 -0.465 0.000 0.829 100 G HN 0.603 nan 8.290 nan 0.000 0.599 101 T N 2.037 116.499 114.554 -0.154 0.000 2.815 101 T HA 0.484 4.869 4.350 0.059 0.000 0.289 101 T C 0.294 175.014 174.700 0.034 0.000 1.000 101 T CA -0.573 61.513 62.100 -0.023 0.000 0.958 101 T CB 1.463 70.370 68.868 0.064 0.000 0.944 101 T HN 0.697 nan 8.240 nan 0.000 0.442 102 K N 4.284 124.699 120.400 0.025 0.000 2.316 102 K HA 0.374 4.730 4.320 0.059 0.000 0.289 102 K C -0.527 176.140 176.600 0.112 0.000 1.070 102 K CA -0.545 55.779 56.287 0.063 0.000 0.928 102 K CB 0.509 33.036 32.500 0.046 0.000 1.039 102 K HN 0.510 nan 8.250 nan 0.000 0.480 103 L N 4.871 126.197 121.223 0.172 0.000 2.276 103 L HA 0.271 4.646 4.340 0.059 0.000 0.286 103 L C -0.651 176.299 176.870 0.133 0.000 1.061 103 L CA -0.231 54.705 54.840 0.160 0.000 0.807 103 L CB 0.939 43.145 42.059 0.245 0.000 1.177 103 L HN 0.773 nan 8.230 nan 0.000 0.429 104 E N 5.314 125.585 120.200 0.118 0.000 2.183 104 E HA 0.405 4.790 4.350 0.059 0.000 0.271 104 E C -0.961 175.706 176.600 0.111 0.000 0.919 104 E CA -0.913 55.570 56.400 0.138 0.000 0.781 104 E CB 2.707 32.523 29.700 0.194 0.000 1.140 104 E HN 0.391 nan 8.360 nan 0.000 0.402 105 I N 2.888 123.508 120.570 0.083 0.000 2.325 105 I HA 0.167 4.373 4.170 0.059 0.000 0.291 105 I C 0.277 176.395 176.117 0.003 0.000 1.019 105 I CA -0.510 60.803 61.300 0.021 0.000 1.302 105 I CB 0.562 38.540 38.000 -0.037 0.000 1.401 105 I HN 0.340 nan 8.210 nan 0.000 0.485 106 K N 7.047 127.444 120.400 -0.005 0.000 2.249 106 K HA 0.478 4.834 4.320 0.059 0.000 0.280 106 K C 0.001 176.452 176.600 -0.249 0.000 1.033 106 K CA -0.442 55.818 56.287 -0.045 0.000 0.946 106 K CB 1.156 33.687 32.500 0.051 0.000 1.005 106 K HN 0.604 nan 8.250 nan 0.000 0.469 107 R N 0.429 120.585 120.500 -0.573 0.000 2.846 107 R HA 0.616 4.992 4.340 0.059 0.000 0.263 107 R C -1.358 174.741 176.300 -0.335 0.000 1.080 107 R CA -1.004 54.822 56.100 -0.457 0.000 0.961 107 R CB 0.458 30.448 30.300 -0.517 0.000 1.231 107 R HN 0.469 nan 8.270 nan 0.000 0.465 108 A N 0.947 123.679 122.820 -0.148 0.000 2.511 108 A HA 0.174 4.530 4.320 0.059 0.000 0.242 108 A C -0.535 177.116 177.584 0.112 0.000 1.069 108 A CA -0.081 51.954 52.037 -0.004 0.000 0.763 108 A CB -0.270 18.733 19.000 0.006 0.000 1.001 108 A HN 0.646 nan 8.150 nan 0.000 0.498 109 D N 0.851 121.375 120.400 0.206 0.000 2.488 109 D HA 0.382 5.058 4.640 0.059 0.000 0.238 109 D C 0.217 176.672 176.300 0.257 0.000 1.138 109 D CA 1.403 55.584 54.000 0.302 0.000 0.873 109 D CB 0.944 41.835 40.800 0.151 0.000 1.183 109 D HN 0.712 nan 8.370 nan 0.000 0.458 110 A N 1.214 124.262 122.820 0.380 0.000 2.414 110 A HA 0.674 5.029 4.320 0.059 0.000 0.306 110 A C -0.455 177.392 177.584 0.439 0.000 1.054 110 A CA -0.710 51.523 52.037 0.328 0.000 0.724 110 A CB 1.672 20.839 19.000 0.279 0.000 1.267 110 A HN 0.547 nan 8.150 nan 0.000 0.418 111 A N 3.001 126.005 122.820 0.307 0.000 2.340 111 A HA 0.757 5.113 4.320 0.059 0.000 0.268 111 A C -2.274 175.438 177.584 0.212 0.000 1.100 111 A CA -1.388 50.819 52.037 0.284 0.000 0.803 111 A CB -0.160 18.940 19.000 0.167 0.000 1.043 111 A HN 0.622 nan 8.150 nan 0.000 0.488 112 P HA 0.263 nan 4.420 nan 0.000 0.279 112 P C -0.606 176.745 177.300 0.085 0.000 1.252 112 P CA -0.095 63.082 63.100 0.128 0.000 0.811 112 P CB 0.933 32.591 31.700 -0.070 0.000 1.035 113 T N 1.372 115.992 114.554 0.109 0.000 2.733 113 T HA 0.307 4.693 4.350 0.059 0.000 0.294 113 T C 0.101 174.843 174.700 0.070 0.000 0.956 113 T CA -0.293 61.853 62.100 0.077 0.000 0.987 113 T CB 0.296 69.217 68.868 0.087 0.000 0.920 113 T HN 0.089 nan 8.240 nan 0.000 0.470 114 V N 3.518 123.444 119.914 0.020 0.000 2.472 114 V HA 0.590 4.746 4.120 0.059 0.000 0.290 114 V C 0.163 176.229 176.094 -0.046 0.000 1.037 114 V CA -0.597 61.697 62.300 -0.010 0.000 0.908 114 V CB 1.767 33.547 31.823 -0.070 0.000 0.985 114 V HN 0.904 nan 8.190 nan 0.000 0.454 115 S N 4.508 120.165 115.700 -0.071 0.000 2.538 115 S HA 0.687 5.193 4.470 0.059 0.000 0.288 115 S C -0.705 173.614 174.600 -0.468 0.000 1.108 115 S CA -0.403 57.621 58.200 -0.294 0.000 0.971 115 S CB 1.842 64.874 63.200 -0.280 0.000 1.041 115 S HN 0.682 nan 8.310 nan 0.000 0.483 116 I N 2.728 122.946 120.570 -0.586 0.000 2.530 116 I HA 0.668 4.873 4.170 0.059 0.000 0.297 116 I C -1.901 173.811 176.117 -0.676 0.000 1.011 116 I CA -1.098 59.965 61.300 -0.394 0.000 1.107 116 I CB 1.049 39.020 38.000 -0.047 0.000 1.285 116 I HN 0.582 nan 8.210 nan 0.000 0.436 117 F N 7.372 127.280 119.950 -0.070 0.000 2.539 117 F HA 0.533 5.093 4.527 0.055 0.000 0.318 117 F C -2.214 173.456 175.800 -0.217 0.000 1.135 117 F CA -1.911 55.972 58.000 -0.195 0.000 0.915 117 F CB 1.673 40.523 39.000 -0.251 0.000 1.176 117 F HN 0.262 nan 8.300 nan 0.000 0.440 118 P HA 0.206 nan 4.420 nan 0.000 0.276 118 P C -2.698 174.452 177.300 -0.250 0.000 1.261 118 P CA -1.534 61.289 63.100 -0.462 0.000 0.800 118 P CB 0.332 31.497 31.700 -0.892 0.000 1.066 119 P HA 0.018 nan 4.420 nan 0.000 0.271 119 P C 0.124 177.291 177.300 -0.222 0.000 1.218 119 P CA 0.172 63.077 63.100 -0.325 0.000 0.780 119 P CB 0.261 31.628 31.700 -0.556 0.000 0.901 120 S N 0.546 116.148 115.700 -0.162 0.000 2.592 120 S HA 0.099 4.604 4.470 0.059 0.000 0.271 120 S C 1.581 176.128 174.600 -0.089 0.000 1.326 120 S CA 0.032 58.164 58.200 -0.113 0.000 1.024 120 S CB 0.345 63.486 63.200 -0.099 0.000 0.921 120 S HN 0.533 nan 8.310 nan 0.000 0.527 121 S N 1.449 117.114 115.700 -0.058 0.000 2.383 121 S HA -0.217 4.289 4.470 0.059 0.000 0.229 121 S C 1.379 175.958 174.600 -0.035 0.000 1.030 121 S CA 1.305 59.485 58.200 -0.033 0.000 1.002 121 S CB -0.871 62.318 63.200 -0.018 0.000 0.829 121 S HN 0.850 nan 8.310 nan 0.000 0.467 122 E N 1.108 121.282 120.200 -0.042 0.000 2.110 122 E HA -0.220 4.166 4.350 0.059 0.000 0.193 122 E C 2.348 178.922 176.600 -0.043 0.000 0.988 122 E CA 1.358 57.735 56.400 -0.038 0.000 0.804 122 E CB -0.217 29.458 29.700 -0.041 0.000 0.745 122 E HN 0.767 nan 8.360 nan 0.000 0.458 123 Q N 0.364 120.128 119.800 -0.061 0.000 2.123 123 Q HA -0.140 4.235 4.340 0.059 0.000 0.199 123 Q C 2.138 178.102 176.000 -0.060 0.000 0.966 123 Q CA 0.580 56.343 55.803 -0.067 0.000 0.845 123 Q CB 0.176 28.858 28.738 -0.094 0.000 0.907 123 Q HN 0.203 nan 8.270 nan 0.000 0.439 124 L N 0.737 121.924 121.223 -0.060 0.000 2.042 124 L HA -0.120 4.256 4.340 0.059 0.000 0.210 124 L C 1.331 178.193 176.870 -0.014 0.000 1.076 124 L CA 1.595 56.414 54.840 -0.034 0.000 0.749 124 L CB -1.277 40.776 42.059 -0.008 0.000 0.893 124 L HN 0.189 nan 8.230 nan 0.000 0.432 125 T N 0.208 114.753 114.554 -0.015 0.000 4.647 125 T HA 0.147 4.532 4.350 0.059 0.000 0.224 125 T C 1.090 175.783 174.700 -0.012 0.000 0.928 125 T CA 0.736 62.831 62.100 -0.009 0.000 0.969 125 T CB -0.447 68.416 68.868 -0.009 0.000 1.425 125 T HN 0.568 nan 8.240 nan 0.000 1.045 126 S N -1.031 114.662 115.700 -0.012 0.000 2.284 126 S HA 0.291 4.796 4.470 0.059 0.000 0.213 126 S C 1.387 175.981 174.600 -0.010 0.000 0.861 126 S CA 0.226 58.419 58.200 -0.013 0.000 1.663 126 S CB -0.522 62.666 63.200 -0.020 0.000 1.253 126 S HN 0.953 nan 8.310 nan 0.000 0.584 127 G N 0.528 109.323 108.800 -0.007 0.000 2.157 127 G HA2 0.103 4.098 3.960 0.059 0.000 0.239 127 G HA3 0.103 4.098 3.960 0.059 0.000 0.239 127 G C 0.529 175.424 174.900 -0.007 0.000 0.982 127 G CA 0.047 45.147 45.100 0.000 0.000 0.650 127 G HN 1.558 nan 8.290 nan 0.000 0.527 128 G N -0.938 107.845 108.800 -0.027 0.000 2.454 128 G HA2 0.871 4.867 3.960 0.059 0.000 0.329 128 G HA3 0.871 4.867 3.960 0.059 0.000 0.329 128 G C -0.341 174.505 174.900 -0.089 0.000 1.177 128 G CA -0.120 44.952 45.100 -0.046 0.000 0.951 128 G HN 1.672 nan 8.290 nan 0.000 0.485 129 A N 0.659 123.405 122.820 -0.123 0.000 2.679 129 A HA 0.659 5.014 4.320 0.059 0.000 0.288 129 A C -0.321 177.113 177.584 -0.251 0.000 1.160 129 A CA -0.439 51.445 52.037 -0.254 0.000 0.763 129 A CB 0.972 19.798 19.000 -0.289 0.000 1.270 129 A HN 0.651 nan 8.150 nan 0.000 0.417 130 S N 1.154 116.712 115.700 -0.236 0.000 2.429 130 S HA 0.526 5.031 4.470 0.059 0.000 0.302 130 S C -0.025 174.458 174.600 -0.195 0.000 1.115 130 S CA -0.432 57.655 58.200 -0.187 0.000 1.095 130 S CB 1.221 64.349 63.200 -0.120 0.000 0.987 130 S HN 0.613 nan 8.310 nan 0.000 0.474 131 V N 4.477 124.275 119.914 -0.193 0.000 2.370 131 V HA 0.461 4.617 4.120 0.059 0.000 0.279 131 V C -0.078 176.073 176.094 0.096 0.000 1.029 131 V CA -0.636 61.631 62.300 -0.055 0.000 0.870 131 V CB 1.243 33.023 31.823 -0.071 0.000 0.984 131 V HN 0.625 nan 8.190 nan 0.000 0.451 132 V N 3.847 123.898 119.914 0.228 0.000 2.581 132 V HA 0.503 4.659 4.120 0.059 0.000 0.303 132 V C -0.246 176.046 176.094 0.331 0.000 1.041 132 V CA -0.488 61.976 62.300 0.274 0.000 0.907 132 V CB 1.906 33.783 31.823 0.089 0.000 0.994 132 V HN 1.007 nan 8.190 nan 0.000 0.442 133 c N 5.933 124.729 118.600 0.327 0.000 2.431 133 c HA 0.742 5.348 4.570 0.059 0.000 0.321 133 c C -1.055 173.192 174.090 0.262 0.000 1.202 133 c CA -0.573 55.841 56.329 0.141 0.000 1.398 133 c CB 0.281 42.765 42.510 -0.044 0.000 2.047 133 c HN 0.663 nan 8.230 nan 0.000 0.465 134 F N 5.884 125.907 119.950 0.121 0.000 2.436 134 F HA 0.584 5.144 4.527 0.053 0.000 0.340 134 F C 0.180 175.992 175.800 0.020 0.000 1.113 134 F CA -1.266 56.793 58.000 0.098 0.000 1.022 134 F CB 1.350 40.458 39.000 0.179 0.000 1.128 134 F HN 0.349 nan 8.300 nan 0.000 0.466 135 L N 5.038 126.376 121.223 0.191 0.000 2.337 135 L HA 0.378 4.753 4.340 0.059 0.000 0.269 135 L C -0.508 176.517 176.870 0.258 0.000 1.018 135 L CA -0.503 54.395 54.840 0.097 0.000 0.876 135 L CB 0.580 42.567 42.059 -0.121 0.000 1.236 135 L HN 0.457 nan 8.230 nan 0.000 0.436 136 N N 3.260 122.094 118.700 0.224 0.000 2.473 136 N HA 0.264 5.039 4.740 0.059 0.000 0.291 136 N C -0.015 175.607 175.510 0.186 0.000 1.083 136 N CA -0.434 52.719 53.050 0.172 0.000 0.951 136 N CB 1.217 39.764 38.487 0.100 0.000 1.164 136 N HN 0.395 nan 8.380 nan 0.000 0.480 137 N N 0.831 119.560 118.700 0.049 0.000 2.667 137 N HA -0.210 4.566 4.740 0.059 0.000 0.263 137 N C -0.944 174.631 175.510 0.109 0.000 1.038 137 N CA 0.759 53.812 53.050 0.005 0.000 0.749 137 N CB -1.289 37.216 38.487 0.031 0.000 0.892 137 N HN 0.451 nan 8.380 nan 0.000 0.546 138 F N -1.100 118.918 119.950 0.114 0.000 2.613 138 F HA 0.849 5.411 4.527 0.059 0.000 0.342 138 F C -0.397 175.620 175.800 0.362 0.000 1.066 138 F CA -1.326 56.760 58.000 0.143 0.000 1.002 138 F CB 1.155 40.066 39.000 -0.148 0.000 1.319 138 F HN 0.025 nan 8.300 nan 0.000 0.495 139 Y N 1.278 121.955 120.300 0.628 0.000 2.474 139 Y HA 0.422 5.009 4.550 0.062 0.000 0.326 139 Y C -2.966 173.278 175.900 0.572 0.000 1.160 139 Y CA -2.111 56.314 58.100 0.542 0.000 1.056 139 Y CB 2.172 40.810 38.460 0.297 0.000 1.330 139 Y HN 0.522 nan 8.280 nan 0.000 0.447 140 P HA 0.071 nan 4.420 nan 0.000 0.282 140 P C -0.041 177.249 177.300 -0.017 0.000 1.286 140 P CA -0.018 62.648 63.100 -0.723 0.000 0.777 140 P CB 1.231 32.630 31.700 -0.503 0.000 1.184 141 K N -0.495 119.687 120.400 -0.364 0.000 2.097 141 K HA -0.134 4.222 4.320 0.059 0.000 0.206 141 K C 0.500 177.193 176.600 0.155 0.000 1.049 141 K CA 1.011 57.064 56.287 -0.391 0.000 0.933 141 K CB -0.464 31.363 32.500 -1.122 0.000 0.717 141 K HN 0.358 nan 8.250 nan 0.000 0.442 142 D N 0.773 121.193 120.400 0.033 0.000 2.425 142 D HA 0.182 4.857 4.640 0.059 0.000 0.247 142 D C -0.675 175.767 176.300 0.236 0.000 1.147 142 D CA 0.452 54.505 54.000 0.088 0.000 0.879 142 D CB 0.470 41.267 40.800 -0.005 0.000 1.179 142 D HN 0.243 nan 8.370 nan 0.000 0.456 143 I N 2.420 123.130 120.570 0.233 0.000 2.947 143 I HA 0.269 4.475 4.170 0.059 0.000 0.301 143 I C -1.736 174.452 176.117 0.118 0.000 1.453 143 I CA -0.795 60.550 61.300 0.076 0.000 0.984 143 I CB 1.979 39.733 38.000 -0.409 0.000 1.333 143 I HN 0.293 nan 8.210 nan 0.000 0.475 144 N N 3.754 122.463 118.700 0.015 0.000 2.272 144 N HA 0.714 5.489 4.740 0.059 0.000 0.305 144 N C -2.060 173.417 175.510 -0.056 0.000 1.103 144 N CA -0.434 52.634 53.050 0.029 0.000 0.791 144 N CB 2.470 40.975 38.487 0.031 0.000 1.356 144 N HN 0.399 nan 8.380 nan 0.000 0.486 145 V N 2.511 122.399 119.914 -0.043 0.000 2.656 145 V HA 0.591 4.747 4.120 0.059 0.000 0.307 145 V C -1.205 174.839 176.094 -0.084 0.000 1.051 145 V CA -0.673 61.551 62.300 -0.126 0.000 0.893 145 V CB 1.468 33.191 31.823 -0.166 0.000 0.999 145 V HN 0.796 nan 8.190 nan 0.000 0.426 146 K N 5.650 125.952 120.400 -0.162 0.000 2.426 146 K HA 0.471 4.827 4.320 0.059 0.000 0.254 146 K C -1.842 174.667 176.600 -0.153 0.000 0.936 146 K CA -0.591 55.652 56.287 -0.074 0.000 0.801 146 K CB 1.408 33.882 32.500 -0.044 0.000 1.139 146 K HN 0.681 nan 8.250 nan 0.000 0.424 147 W N 3.449 124.747 121.300 -0.003 0.000 2.469 147 W HA 0.420 5.107 4.660 0.045 0.000 0.320 147 W C -0.345 176.157 176.519 -0.029 0.000 1.086 147 W CA -0.462 56.882 57.345 -0.001 0.000 1.211 147 W CB 1.559 31.033 29.460 0.023 0.000 1.298 147 W HN 0.309 nan 8.180 nan 0.000 0.525 148 K N 3.989 124.516 120.400 0.211 0.000 2.443 148 K HA 0.559 4.914 4.320 0.059 0.000 0.252 148 K C -1.119 175.462 176.600 -0.030 0.000 0.933 148 K CA -0.776 55.543 56.287 0.053 0.000 0.792 148 K CB 2.165 34.654 32.500 -0.019 0.000 1.185 148 K HN 0.330 nan 8.250 nan 0.000 0.425 149 I N 2.626 123.101 120.570 -0.157 0.000 2.362 149 I HA 0.135 4.341 4.170 0.059 0.000 0.289 149 I C -0.360 175.532 176.117 -0.375 0.000 0.994 149 I CA -0.467 60.588 61.300 -0.409 0.000 1.158 149 I CB 1.508 39.204 38.000 -0.507 0.000 1.315 149 I HN 0.673 nan 8.210 nan 0.000 0.451 150 D N 5.356 125.529 120.400 -0.378 0.000 2.751 150 D HA -0.207 4.469 4.640 0.059 0.000 0.233 150 D C 1.177 177.387 176.300 -0.151 0.000 1.149 150 D CA 1.649 55.516 54.000 -0.222 0.000 0.682 150 D CB -0.861 39.852 40.800 -0.144 0.000 1.068 150 D HN 1.161 nan 8.370 nan 0.000 0.429 151 G N -1.562 107.152 108.800 -0.144 0.000 2.205 151 G HA2 -0.314 3.681 3.960 0.059 0.000 0.261 151 G HA3 -0.314 3.681 3.960 0.059 0.000 0.261 151 G C 0.382 175.235 174.900 -0.078 0.000 0.980 151 G CA 0.545 45.588 45.100 -0.095 0.000 0.632 151 G HN 0.562 nan 8.290 nan 0.000 0.533 152 S N 0.364 116.006 115.700 -0.097 0.000 2.462 152 S HA 0.509 5.015 4.470 0.059 0.000 0.294 152 S C 0.060 174.628 174.600 -0.053 0.000 1.144 152 S CA -0.524 57.633 58.200 -0.072 0.000 1.088 152 S CB 2.052 65.202 63.200 -0.083 0.000 1.009 152 S HN 0.477 nan 8.310 nan 0.000 0.484 153 E N 1.518 121.706 120.200 -0.020 0.000 2.414 153 E HA 0.138 4.524 4.350 0.059 0.000 0.263 153 E C -0.117 176.495 176.600 0.021 0.000 1.000 153 E CA -0.149 56.261 56.400 0.016 0.000 0.914 153 E CB 0.486 30.198 29.700 0.021 0.000 0.948 153 E HN 0.329 nan 8.360 nan 0.000 0.444 154 R N 2.847 123.386 120.500 0.065 0.000 2.561 154 R HA 0.180 4.555 4.340 0.059 0.000 0.297 154 R C -0.231 176.117 176.300 0.081 0.000 0.969 154 R CA -0.057 56.072 56.100 0.048 0.000 0.879 154 R CB 1.148 31.462 30.300 0.023 0.000 1.178 154 R HN 0.652 nan 8.270 nan 0.000 0.445 155 Q N 1.584 121.413 119.800 0.048 0.000 2.471 155 Q HA 0.264 4.640 4.340 0.059 0.000 0.259 155 Q C -0.329 175.690 176.000 0.032 0.000 0.850 155 Q CA -0.093 55.746 55.803 0.060 0.000 0.981 155 Q CB 0.578 29.351 28.738 0.058 0.000 1.180 155 Q HN 0.636 nan 8.270 nan 0.000 0.571 156 N N 0.395 119.103 118.700 0.014 0.000 2.492 156 N HA 0.161 4.937 4.740 0.059 0.000 0.262 156 N C 0.384 175.882 175.510 -0.020 0.000 1.202 156 N CA 0.709 53.762 53.050 0.005 0.000 0.926 156 N CB 0.579 39.069 38.487 0.005 0.000 1.078 156 N HN 0.413 nan 8.380 nan 0.000 0.454 157 G N 0.502 109.290 108.800 -0.020 0.000 2.141 157 G HA2 -0.239 3.757 3.960 0.059 0.000 0.242 157 G HA3 -0.239 3.757 3.960 0.059 0.000 0.242 157 G C -0.200 174.651 174.900 -0.082 0.000 0.982 157 G CA -0.314 44.757 45.100 -0.048 0.000 0.662 157 G HN 0.445 nan 8.290 nan 0.000 0.527 158 V N 1.356 121.242 119.914 -0.047 0.000 2.427 158 V HA 0.702 4.857 4.120 0.059 0.000 0.286 158 V C 0.514 176.634 176.094 0.043 0.000 1.034 158 V CA -0.601 61.678 62.300 -0.036 0.000 0.893 158 V CB 1.748 33.596 31.823 0.040 0.000 0.982 158 V HN 0.289 nan 8.190 nan 0.000 0.452 159 L N 5.259 126.515 121.223 0.055 0.000 2.356 159 L HA 0.617 4.993 4.340 0.059 0.000 0.277 159 L C -0.514 176.430 176.870 0.123 0.000 0.996 159 L CA -0.501 54.391 54.840 0.087 0.000 0.822 159 L CB 1.964 44.060 42.059 0.062 0.000 1.256 159 L HN 0.593 nan 8.230 nan 0.000 0.413 160 N N 1.446 120.235 118.700 0.148 0.000 2.319 160 N HA 0.518 5.293 4.740 0.059 0.000 0.305 160 N C -1.163 174.451 175.510 0.174 0.000 1.103 160 N CA -0.440 52.685 53.050 0.125 0.000 0.815 160 N CB 2.377 40.951 38.487 0.145 0.000 1.288 160 N HN 0.394 nan 8.380 nan 0.000 0.493 161 S N 0.827 116.575 115.700 0.079 0.000 2.614 161 S HA 0.464 4.970 4.470 0.059 0.000 0.275 161 S C -1.654 173.022 174.600 0.127 0.000 1.161 161 S CA -0.733 57.580 58.200 0.188 0.000 0.969 161 S CB 0.686 63.963 63.200 0.128 0.000 1.059 161 S HN 0.406 nan 8.310 nan 0.000 0.482 162 W N 3.620 124.975 121.300 0.092 0.000 2.496 162 W HA 0.356 5.036 4.660 0.033 0.000 0.327 162 W C 0.752 177.322 176.519 0.085 0.000 1.086 162 W CA -0.647 56.761 57.345 0.106 0.000 1.222 162 W CB 1.928 31.448 29.460 0.100 0.000 1.304 162 W HN 0.777 nan 8.180 nan 0.000 0.547 163 T N -0.817 113.900 114.554 0.272 0.000 2.847 163 T HA 0.195 4.581 4.350 0.059 0.000 0.279 163 T C 0.085 174.925 174.700 0.233 0.000 0.984 163 T CA -0.696 61.504 62.100 0.167 0.000 0.988 163 T CB 1.511 70.410 68.868 0.053 0.000 1.040 163 T HN 0.189 nan 8.240 nan 0.000 0.528 164 D N 0.407 120.889 120.400 0.137 0.000 2.377 164 D HA 0.138 4.814 4.640 0.059 0.000 0.245 164 D C 0.332 176.643 176.300 0.017 0.000 1.196 164 D CA -0.275 53.806 54.000 0.135 0.000 0.962 164 D CB 0.544 41.383 40.800 0.065 0.000 1.127 164 D HN 0.699 nan 8.370 nan 0.000 0.471 165 Q N 0.638 120.367 119.800 -0.118 0.000 2.361 165 Q HA -0.016 4.359 4.340 0.059 0.000 0.276 165 Q C -0.550 175.289 176.000 -0.267 0.000 1.022 165 Q CA -0.143 55.348 55.803 -0.520 0.000 0.898 165 Q CB 0.694 29.102 28.738 -0.550 0.000 1.246 165 Q HN 0.234 nan 8.270 nan 0.000 0.410 166 D N 1.638 121.870 120.400 -0.279 0.000 2.312 166 D HA 0.073 4.749 4.640 0.059 0.000 0.252 166 D C 0.221 176.441 176.300 -0.134 0.000 1.150 166 D CA 0.075 53.976 54.000 -0.164 0.000 0.870 166 D CB 1.361 42.073 40.800 -0.147 0.000 1.153 166 D HN 0.627 nan 8.370 nan 0.000 0.457 167 S N 2.827 118.471 115.700 -0.093 0.000 2.365 167 S HA -0.200 4.305 4.470 0.059 0.000 0.225 167 S C 0.898 175.458 174.600 -0.067 0.000 1.039 167 S CA 1.219 59.378 58.200 -0.069 0.000 1.033 167 S CB -0.047 63.122 63.200 -0.053 0.000 0.887 167 S HN 0.396 nan 8.310 nan 0.000 0.447 168 K N 1.564 121.924 120.400 -0.066 0.000 2.281 168 K HA 0.255 4.610 4.320 0.059 0.000 0.272 168 K C -0.288 176.271 176.600 -0.067 0.000 1.048 168 K CA 0.273 56.525 56.287 -0.057 0.000 0.898 168 K CB 0.593 33.067 32.500 -0.044 0.000 1.128 168 K HN 0.169 nan 8.250 nan 0.000 0.460 169 D N 1.586 121.944 120.400 -0.071 0.000 2.458 169 D HA -0.199 4.477 4.640 0.059 0.000 0.173 169 D C -0.621 175.615 176.300 -0.107 0.000 0.913 169 D CA 1.240 55.195 54.000 -0.074 0.000 0.996 169 D CB -1.907 38.860 40.800 -0.054 0.000 1.052 169 D HN 0.450 nan 8.370 nan 0.000 0.478 170 S N -0.484 115.136 115.700 -0.133 0.000 3.521 170 S HA -0.161 4.344 4.470 0.059 0.000 0.362 170 S C 0.590 175.071 174.600 -0.199 0.000 1.044 170 S CA 1.519 59.610 58.200 -0.182 0.000 1.091 170 S CB -2.426 60.663 63.200 -0.186 0.000 0.908 170 S HN 1.361 nan 8.310 nan 0.000 0.473 171 T N -1.819 112.621 114.554 -0.190 0.000 2.923 171 T HA 0.783 5.168 4.350 0.059 0.000 0.281 171 T C -0.342 174.123 174.700 -0.391 0.000 0.995 171 T CA -0.690 61.324 62.100 -0.143 0.000 0.985 171 T CB 1.091 69.911 68.868 -0.081 0.000 1.114 171 T HN 0.167 nan 8.240 nan 0.000 0.548 172 Y N -0.947 119.149 120.300 -0.340 0.000 2.598 172 Y HA 0.699 5.286 4.550 0.062 0.000 0.340 172 Y C 0.414 175.825 175.900 -0.814 0.000 1.038 172 Y CA -0.830 56.989 58.100 -0.469 0.000 1.100 172 Y CB 2.707 40.906 38.460 -0.436 0.000 1.281 172 Y HN 0.805 nan 8.280 nan 0.000 0.488 173 S N 1.552 117.096 115.700 -0.261 0.000 2.588 173 S HA 0.826 5.331 4.470 0.059 0.000 0.275 173 S C -1.388 173.206 174.600 -0.010 0.000 1.130 173 S CA -0.844 57.279 58.200 -0.128 0.000 0.855 173 S CB 1.969 65.109 63.200 -0.100 0.000 1.116 173 S HN 0.578 nan 8.310 nan 0.000 0.472 174 M N 0.162 119.764 119.600 0.004 0.000 2.534 174 M HA 0.757 5.273 4.480 0.059 0.000 0.280 174 M C -1.024 175.193 176.300 -0.139 0.000 1.217 174 M CA -0.560 54.583 55.300 -0.262 0.000 0.893 174 M CB 1.661 33.704 32.600 -0.930 0.000 1.730 174 M HN 0.452 nan 8.290 nan 0.000 0.483 175 S N 0.697 116.337 115.700 -0.099 0.000 2.532 175 S HA 0.902 5.408 4.470 0.059 0.000 0.301 175 S C -0.766 173.879 174.600 0.074 0.000 1.083 175 S CA -0.576 57.692 58.200 0.113 0.000 1.025 175 S CB 1.820 65.149 63.200 0.214 0.000 1.056 175 S HN 1.040 nan 8.310 nan 0.000 0.494 176 S N 1.030 116.852 115.700 0.202 0.000 2.647 176 S HA 0.679 5.185 4.470 0.059 0.000 0.300 176 S C -1.209 173.643 174.600 0.420 0.000 1.129 176 S CA -0.444 57.930 58.200 0.290 0.000 1.029 176 S CB 1.089 64.489 63.200 0.333 0.000 1.007 176 S HN 0.821 nan 8.310 nan 0.000 0.484 177 T N 5.312 120.017 114.554 0.251 0.000 2.840 177 T HA 0.406 4.791 4.350 0.059 0.000 0.287 177 T C -0.911 173.708 174.700 -0.134 0.000 0.991 177 T CA -0.450 61.709 62.100 0.099 0.000 0.964 177 T CB 0.976 69.884 68.868 0.068 0.000 0.954 177 T HN 0.604 nan 8.240 nan 0.000 0.438 178 L N 3.963 124.923 121.223 -0.439 0.000 2.265 178 L HA 0.504 4.879 4.340 0.059 0.000 0.289 178 L C -0.527 176.140 176.870 -0.338 0.000 1.033 178 L CA -0.322 54.152 54.840 -0.611 0.000 0.814 178 L CB 0.877 42.187 42.059 -1.248 0.000 1.203 178 L HN 0.625 nan 8.230 nan 0.000 0.423 179 T N 6.239 120.669 114.554 -0.207 0.000 2.771 179 T HA 0.594 4.980 4.350 0.059 0.000 0.281 179 T C -0.042 174.603 174.700 -0.092 0.000 0.982 179 T CA -0.296 61.724 62.100 -0.134 0.000 0.978 179 T CB 1.362 70.179 68.868 -0.086 0.000 0.930 179 T HN 0.415 nan 8.240 nan 0.000 0.447 180 L N 1.738 122.921 121.223 -0.068 0.000 2.230 180 L HA 0.709 5.084 4.340 0.059 0.000 0.255 180 L C 0.840 177.713 176.870 0.006 0.000 1.039 180 L CA -1.357 53.482 54.840 -0.002 0.000 0.846 180 L CB 1.843 43.945 42.059 0.071 0.000 1.419 180 L HN 0.623 nan 8.230 nan 0.000 0.435 181 T N -3.482 111.097 114.554 0.043 0.000 2.902 181 T HA 0.208 4.594 4.350 0.059 0.000 0.280 181 T C 0.733 175.479 174.700 0.076 0.000 0.992 181 T CA -0.599 61.524 62.100 0.038 0.000 1.015 181 T CB 1.602 70.494 68.868 0.040 0.000 1.044 181 T HN 0.697 nan 8.240 nan 0.000 0.520 182 K N 0.265 120.703 120.400 0.063 0.000 2.063 182 K HA -0.181 4.175 4.320 0.059 0.000 0.208 182 K C 1.364 178.051 176.600 0.144 0.000 1.048 182 K CA 1.848 58.200 56.287 0.108 0.000 0.928 182 K CB -0.318 32.223 32.500 0.068 0.000 0.713 182 K HN 0.613 nan 8.250 nan 0.000 0.442 183 D N 0.813 121.267 120.400 0.090 0.000 2.117 183 D HA -0.138 4.537 4.640 0.059 0.000 0.197 183 D C 1.745 178.091 176.300 0.077 0.000 0.987 183 D CA 1.172 55.212 54.000 0.066 0.000 0.829 183 D CB -0.053 40.770 40.800 0.038 0.000 0.961 183 D HN 0.392 nan 8.370 nan 0.000 0.460 184 E N -0.468 119.798 120.200 0.111 0.000 2.051 184 E HA -0.201 4.184 4.350 0.059 0.000 0.192 184 E C 1.980 178.729 176.600 0.247 0.000 0.991 184 E CA 0.641 57.132 56.400 0.151 0.000 0.799 184 E CB -0.203 29.591 29.700 0.157 0.000 0.748 184 E HN 0.319 nan 8.360 nan 0.000 0.449 185 Y N 1.951 122.332 120.300 0.134 0.000 2.207 185 Y HA -0.187 4.397 4.550 0.056 0.000 0.287 185 Y C 1.602 177.625 175.900 0.205 0.000 1.156 185 Y CA 1.583 59.792 58.100 0.183 0.000 1.182 185 Y CB 0.077 38.562 38.460 0.041 0.000 0.979 185 Y HN -0.016 nan 8.280 nan 0.000 0.521 186 E N 0.019 120.235 120.200 0.026 0.000 2.482 186 E HA -0.092 4.293 4.350 0.059 0.000 0.196 186 E C 1.476 178.008 176.600 -0.113 0.000 1.047 186 E CA 0.521 56.868 56.400 -0.088 0.000 0.869 186 E CB -0.031 29.675 29.700 0.010 0.000 0.836 186 E HN 0.630 nan 8.360 nan 0.000 0.520 187 R N 0.124 120.532 120.500 -0.154 0.000 2.388 187 R HA 0.164 4.540 4.340 0.059 0.000 0.247 187 R C 0.221 176.199 176.300 -0.537 0.000 0.931 187 R CA 0.052 55.968 56.100 -0.307 0.000 1.082 187 R CB 0.175 30.275 30.300 -0.334 0.000 1.135 187 R HN 0.036 nan 8.270 nan 0.000 0.525 188 H N -0.431 118.596 119.070 -0.071 0.000 2.865 188 H HA 0.222 4.816 4.556 0.063 0.000 0.372 188 H C -0.515 174.717 175.328 -0.159 0.000 1.173 188 H CA -0.974 54.989 56.048 -0.140 0.000 1.147 188 H CB 2.312 31.951 29.762 -0.205 0.000 1.805 188 H HN -0.035 nan 8.280 nan 0.000 0.553 189 N N -0.381 118.269 118.700 -0.082 0.000 2.557 189 N HA -0.046 4.730 4.740 0.059 0.000 0.217 189 N C -0.085 175.332 175.510 -0.154 0.000 1.062 189 N CA 0.223 53.229 53.050 -0.074 0.000 0.863 189 N CB 0.797 39.256 38.487 -0.047 0.000 1.390 189 N HN 0.317 nan 8.380 nan 0.000 0.445 190 S N -0.449 115.064 115.700 -0.313 0.000 2.480 190 S HA 0.420 4.925 4.470 0.059 0.000 0.286 190 S C -1.590 172.616 174.600 -0.656 0.000 1.180 190 S CA -0.420 57.570 58.200 -0.350 0.000 1.075 190 S CB 0.065 63.133 63.200 -0.220 0.000 0.996 190 S HN 0.225 nan 8.310 nan 0.000 0.487 191 Y N 2.166 122.197 120.300 -0.448 0.000 2.361 191 Y HA 0.444 5.026 4.550 0.052 0.000 0.337 191 Y C 0.370 176.137 175.900 -0.222 0.000 0.965 191 Y CA -0.617 57.281 58.100 -0.338 0.000 1.091 191 Y CB 2.412 40.536 38.460 -0.559 0.000 1.182 191 Y HN 0.507 nan 8.280 nan 0.000 0.450 192 T N 2.290 116.882 114.554 0.063 0.000 2.886 192 T HA 0.334 4.720 4.350 0.059 0.000 0.292 192 T C -1.438 173.152 174.700 -0.184 0.000 1.012 192 T CA -0.588 61.489 62.100 -0.040 0.000 0.982 192 T CB 1.355 70.177 68.868 -0.077 0.000 1.018 192 T HN 0.711 nan 8.240 nan 0.000 0.451 193 c N 3.614 121.991 118.600 -0.372 0.000 2.298 193 c HA 0.588 5.194 4.570 0.059 0.000 0.323 193 c C -0.356 173.494 174.090 -0.400 0.000 1.284 193 c CA -0.414 55.495 56.329 -0.701 0.000 1.577 193 c CB -0.681 41.373 42.510 -0.759 0.000 2.249 193 c HN 0.921 nan 8.230 nan 0.000 0.497 194 E N 3.964 123.947 120.200 -0.362 0.000 2.165 194 E HA 0.567 4.952 4.350 0.059 0.000 0.266 194 E C -0.645 175.830 176.600 -0.208 0.000 0.889 194 E CA -0.237 56.031 56.400 -0.221 0.000 0.756 194 E CB 1.849 31.459 29.700 -0.150 0.000 1.131 194 E HN 0.816 nan 8.360 nan 0.000 0.411 195 A N 2.928 125.642 122.820 -0.177 0.000 2.260 195 A HA 0.458 4.813 4.320 0.059 0.000 0.314 195 A C -0.292 177.225 177.584 -0.113 0.000 1.257 195 A CA -0.497 51.436 52.037 -0.174 0.000 0.871 195 A CB 0.823 19.698 19.000 -0.207 0.000 1.166 195 A HN 0.464 nan 8.150 nan 0.000 0.522 196 T N 3.129 117.630 114.554 -0.087 0.000 2.788 196 T HA 0.366 4.752 4.350 0.059 0.000 0.296 196 T C -0.373 174.340 174.700 0.022 0.000 1.009 196 T CA -0.021 62.062 62.100 -0.028 0.000 0.949 196 T CB 0.040 68.896 68.868 -0.021 0.000 0.946 196 T HN 0.755 nan 8.240 nan 0.000 0.453 197 H N 1.704 120.719 119.070 -0.091 0.000 2.595 197 H HA 0.375 4.967 4.556 0.059 0.000 0.346 197 H C 0.900 176.209 175.328 -0.033 0.000 1.181 197 H CA -0.931 55.067 56.048 -0.084 0.000 1.242 197 H CB 1.321 31.028 29.762 -0.091 0.000 1.652 197 H HN 0.452 nan 8.280 nan 0.000 0.548 198 K N 0.889 121.101 120.400 -0.314 0.000 2.616 198 K HA -0.055 4.301 4.320 0.059 0.000 0.192 198 K C 0.261 176.702 176.600 -0.265 0.000 1.031 198 K CA 1.156 57.280 56.287 -0.272 0.000 1.004 198 K CB -0.138 32.202 32.500 -0.267 0.000 0.810 198 K HN 0.607 nan 8.250 nan 0.000 0.497 199 T N -2.330 112.067 114.554 -0.260 0.000 3.487 199 T HA 0.172 4.558 4.350 0.059 0.000 0.287 199 T C -0.610 174.082 174.700 -0.013 0.000 1.004 199 T CA -0.679 61.357 62.100 -0.107 0.000 0.977 199 T CB 0.280 69.104 68.868 -0.074 0.000 1.180 199 T HN 0.040 nan 8.240 nan 0.000 0.490 200 S N -0.767 114.927 115.700 -0.010 0.000 2.575 200 S HA 0.505 5.011 4.470 0.059 0.000 0.278 200 S C 0.280 174.879 174.600 -0.002 0.000 1.139 200 S CA -0.678 57.528 58.200 0.010 0.000 0.954 200 S CB 1.800 65.017 63.200 0.029 0.000 1.054 200 S HN 0.070 nan 8.310 nan 0.000 0.483 201 T N 1.526 116.079 114.554 -0.002 0.000 3.044 201 T HA 0.325 4.711 4.350 0.059 0.000 0.250 201 T C 0.190 174.886 174.700 -0.006 0.000 1.081 201 T CA 0.240 62.337 62.100 -0.005 0.000 1.040 201 T CB 0.034 68.900 68.868 -0.004 0.000 0.962 201 T HN 0.623 nan 8.240 nan 0.000 0.506 202 S N 1.407 117.104 115.700 -0.006 0.000 2.540 202 S HA 0.534 5.040 4.470 0.059 0.000 0.275 202 S C -2.739 171.852 174.600 -0.014 0.000 1.123 202 S CA -1.158 57.035 58.200 -0.011 0.000 0.907 202 S CB 2.172 65.366 63.200 -0.011 0.000 1.081 202 S HN -0.019 nan 8.310 nan 0.000 0.476 203 P HA 0.330 nan 4.420 nan 0.000 0.273 203 P C -0.870 176.406 177.300 -0.040 0.000 1.250 203 P CA -0.413 62.664 63.100 -0.038 0.000 0.793 203 P CB 0.402 32.069 31.700 -0.055 0.000 1.011 204 I N 0.719 121.256 120.570 -0.054 0.000 2.315 204 I HA 0.222 4.428 4.170 0.059 0.000 0.291 204 I C -0.399 175.670 176.117 -0.080 0.000 1.006 204 I CA -0.636 60.633 61.300 -0.053 0.000 1.265 204 I CB 1.038 39.008 38.000 -0.050 0.000 1.387 204 I HN -0.055 nan 8.210 nan 0.000 0.475 205 V N 6.863 126.735 119.914 -0.070 0.000 2.555 205 V HA 0.568 4.723 4.120 0.059 0.000 0.302 205 V C -0.134 175.913 176.094 -0.079 0.000 1.038 205 V CA -0.804 61.444 62.300 -0.086 0.000 0.887 205 V CB 1.926 33.707 31.823 -0.071 0.000 0.991 205 V HN 0.548 nan 8.190 nan 0.000 0.434 206 K N 2.646 122.987 120.400 -0.098 0.000 2.501 206 K HA 0.801 5.157 4.320 0.059 0.000 0.252 206 K C -0.770 175.803 176.600 -0.046 0.000 0.934 206 K CA -0.368 55.875 56.287 -0.073 0.000 0.797 206 K CB 2.380 34.819 32.500 -0.101 0.000 1.270 206 K HN 1.000 nan 8.250 nan 0.000 0.431 207 S N 0.706 116.417 115.700 0.018 0.000 2.672 207 S HA 0.835 5.340 4.470 0.059 0.000 0.271 207 S C -1.080 173.636 174.600 0.193 0.000 1.171 207 S CA -0.992 57.245 58.200 0.062 0.000 0.817 207 S CB 1.376 64.558 63.200 -0.030 0.000 1.150 207 S HN 0.507 nan 8.310 nan 0.000 0.478 208 F N -1.046 118.958 119.950 0.091 0.000 2.668 208 F HA 0.730 5.291 4.527 0.057 0.000 0.309 208 F C -1.534 174.349 175.800 0.137 0.000 1.117 208 F CA -1.081 56.975 58.000 0.094 0.000 0.951 208 F CB 1.063 40.119 39.000 0.093 0.000 1.323 208 F HN 0.641 nan 8.300 nan 0.000 0.451 209 N N 1.649 120.518 118.700 0.283 0.000 2.424 209 N HA 0.348 5.124 4.740 0.059 0.000 0.271 209 N C 0.448 176.151 175.510 0.321 0.000 0.985 209 N CA -0.935 52.216 53.050 0.168 0.000 0.921 209 N CB 2.196 40.743 38.487 0.101 0.000 1.149 209 N HN 0.712 nan 8.380 nan 0.000 0.492 210 R N 2.392 123.070 120.500 0.296 0.000 2.105 210 R HA -0.191 4.185 4.340 0.059 0.000 0.239 210 R C 1.496 177.900 176.300 0.173 0.000 1.135 210 R CA 2.060 58.344 56.100 0.307 0.000 0.967 210 R CB -0.087 30.305 30.300 0.154 0.000 0.861 210 R HN 0.704 nan 8.270 nan 0.000 0.442 211 N N -0.070 118.696 118.700 0.110 0.000 2.453 211 N HA -0.160 4.616 4.740 0.059 0.000 0.183 211 N C 0.673 176.230 175.510 0.078 0.000 1.041 211 N CA 1.323 54.416 53.050 0.072 0.000 0.900 211 N CB 0.013 38.525 38.487 0.042 0.000 0.961 211 N HN 0.380 nan 8.380 nan 0.000 0.443 212 E N -0.128 120.135 120.200 0.105 0.000 2.465 212 E HA 0.106 4.492 4.350 0.059 0.000 0.191 212 E C 0.215 176.870 176.600 0.093 0.000 1.053 212 E CA 0.127 56.581 56.400 0.090 0.000 0.869 212 E CB -0.211 29.548 29.700 0.097 0.000 0.977 212 E HN 0.531 nan 8.360 nan 0.000 0.483 213 C N 0.000 119.367 119.300 0.112 0.000 2.653 213 C HA 0.000 4.496 4.460 0.059 0.000 0.325 213 C CA 0.000 59.075 59.018 0.095 0.000 1.963 213 C CB 0.000 27.773 27.740 0.055 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568