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 2wmw_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG XXXXXXVQLA VNRVTEEAVA VKIVDMXXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRRE XXIQYLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPL 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.566 176.600 -0.056 0.000 1.382 7 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 7 E CB 0.000 29.603 29.700 -0.162 0.000 0.812 8 D N 1.006 121.331 120.400 -0.127 0.000 2.308 8 D HA 0.289 4.825 4.640 -0.173 0.000 0.251 8 D C -1.283 174.915 176.300 -0.170 0.000 1.127 8 D CA 0.277 54.242 54.000 -0.059 0.000 0.876 8 D CB 0.450 41.218 40.800 -0.054 0.000 1.176 8 D HN 0.135 nan 8.370 nan 0.000 0.446 9 W N 2.161 123.443 121.300 -0.030 0.000 2.587 9 W HA 0.314 4.863 4.660 -0.184 0.000 0.324 9 W C -0.234 176.285 176.519 0.000 0.000 1.040 9 W CA -0.799 56.539 57.345 -0.011 0.000 1.222 9 W CB 1.218 30.695 29.460 0.029 0.000 1.381 9 W HN 0.130 nan 8.180 nan 0.000 0.483 10 D N 3.123 123.636 120.400 0.189 0.000 2.198 10 D HA 0.247 4.783 4.640 -0.173 0.000 0.245 10 D C -0.234 176.151 176.300 0.141 0.000 1.079 10 D CA -0.359 53.713 54.000 0.120 0.000 0.854 10 D CB 1.726 42.556 40.800 0.050 0.000 1.148 10 D HN 0.216 nan 8.370 nan 0.000 0.456 11 L N 3.271 124.562 121.223 0.112 0.000 2.404 11 L HA 0.057 4.293 4.340 -0.173 0.000 0.277 11 L C 1.727 178.632 176.870 0.058 0.000 1.184 11 L CA -0.507 54.387 54.840 0.091 0.000 1.013 11 L CB 0.453 42.565 42.059 0.087 0.000 1.318 11 L HN 0.223 nan 8.230 nan 0.000 0.435 12 V N 2.377 122.317 119.914 0.043 0.000 2.231 12 V HA -0.234 3.782 4.120 -0.173 0.000 0.248 12 V C 0.945 177.053 176.094 0.024 0.000 1.054 12 V CA 1.828 64.142 62.300 0.023 0.000 1.015 12 V CB -0.654 31.169 31.823 0.000 0.000 0.638 12 V HN 0.991 nan 8.190 nan 0.000 0.444 13 Q N -2.436 117.378 119.800 0.023 0.000 2.575 13 Q HA 0.386 4.622 4.340 -0.173 0.000 0.290 13 Q C -1.225 174.798 176.000 0.038 0.000 0.963 13 Q CA -0.671 55.151 55.803 0.031 0.000 0.783 13 Q CB 1.670 30.428 28.738 0.033 0.000 1.467 13 Q HN 0.079 nan 8.270 nan 0.000 0.402 14 T N 1.717 116.296 114.554 0.041 0.000 2.832 14 T HA 0.331 4.577 4.350 -0.173 0.000 0.296 14 T C 0.679 175.414 174.700 0.058 0.000 0.968 14 T CA -0.225 61.901 62.100 0.044 0.000 1.107 14 T CB 0.372 69.260 68.868 0.034 0.000 0.916 14 T HN 0.508 nan 8.240 nan 0.000 0.517 15 L N 2.310 123.576 121.223 0.072 0.000 2.388 15 L HA 0.412 4.648 4.340 -0.173 0.000 0.209 15 L C 1.439 178.348 176.870 0.066 0.000 1.061 15 L CA 0.038 54.934 54.840 0.095 0.000 0.834 15 L CB 0.014 42.165 42.059 0.152 0.000 1.029 15 L HN 0.685 nan 8.230 nan 0.000 0.473 24 Q N 2.279 122.106 119.800 0.044 0.000 2.377 24 Q HA 0.679 4.915 4.340 -0.173 0.000 0.271 24 Q C -1.157 174.871 176.000 0.048 0.000 1.077 24 Q CA -1.087 54.746 55.803 0.050 0.000 0.820 24 Q CB 3.026 31.792 28.738 0.047 0.000 1.347 24 Q HN 0.688 nan 8.270 nan 0.000 0.444 25 L N 1.901 123.135 121.223 0.020 0.000 2.360 25 L HA 0.567 4.803 4.340 -0.173 0.000 0.276 25 L C -1.177 175.672 176.870 -0.035 0.000 1.121 25 L CA 0.402 55.188 54.840 -0.090 0.000 0.845 25 L CB 0.605 42.532 42.059 -0.220 0.000 1.143 25 L HN 0.643 nan 8.230 nan 0.000 0.452 26 A N 5.169 127.991 122.820 0.003 0.000 2.350 26 A HA 0.810 5.026 4.320 -0.173 0.000 0.324 26 A C -1.217 176.551 177.584 0.306 0.000 1.118 26 A CA -0.585 51.555 52.037 0.171 0.000 0.783 26 A CB 1.578 20.690 19.000 0.187 0.000 1.236 26 A HN 0.578 nan 8.150 nan 0.000 0.457 27 V N 3.083 123.189 119.914 0.320 0.000 2.531 27 V HA 0.293 4.309 4.120 -0.173 0.000 0.301 27 V C 0.143 176.217 176.094 -0.033 0.000 1.034 27 V CA -1.068 61.338 62.300 0.177 0.000 0.865 27 V CB 1.777 33.616 31.823 0.027 0.000 0.995 27 V HN 0.961 nan 8.190 nan 0.000 0.424 28 N N 3.573 121.959 118.700 -0.524 0.000 2.468 28 N HA 0.056 4.692 4.740 -0.173 0.000 0.265 28 N C 1.322 176.516 175.510 -0.526 0.000 1.199 28 N CA -0.008 52.385 53.050 -1.095 0.000 0.928 28 N CB 0.974 38.619 38.487 -1.404 0.000 1.059 28 N HN 0.730 nan 8.380 nan 0.000 0.467 29 R N 3.114 123.339 120.500 -0.457 0.000 2.103 29 R HA -0.123 4.113 4.340 -0.173 0.000 0.242 29 R C 1.129 177.294 176.300 -0.225 0.000 1.142 29 R CA 1.666 57.612 56.100 -0.258 0.000 0.960 29 R CB 0.094 30.271 30.300 -0.205 0.000 0.858 29 R HN 0.498 nan 8.270 nan 0.000 0.439 30 V N -0.450 119.301 119.914 -0.271 0.000 2.436 30 V HA -0.109 3.907 4.120 -0.173 0.000 0.240 30 V C 2.340 178.323 176.094 -0.185 0.000 1.040 30 V CA 1.905 64.087 62.300 -0.198 0.000 1.052 30 V CB 0.183 31.896 31.823 -0.183 0.000 0.707 30 V HN 0.639 nan 8.190 nan 0.000 0.469 31 T N -3.286 111.126 114.554 -0.238 0.000 3.051 31 T HA 0.041 4.287 4.350 -0.173 0.000 0.255 31 T C 0.980 175.583 174.700 -0.162 0.000 1.085 31 T CA 0.877 62.867 62.100 -0.184 0.000 1.109 31 T CB -0.001 68.751 68.868 -0.193 0.000 0.921 31 T HN 0.502 nan 8.240 nan 0.000 0.488 32 E N 0.437 120.509 120.200 -0.212 0.000 3.496 32 E HA -0.157 4.090 4.350 -0.173 0.000 0.300 32 E C -0.613 175.931 176.600 -0.094 0.000 0.877 32 E CA 0.472 56.784 56.400 -0.147 0.000 1.050 32 E CB -1.498 28.150 29.700 -0.087 0.000 1.532 32 E HN 0.765 nan 8.360 nan 0.000 0.447 33 E N 0.068 120.196 120.200 -0.119 0.000 2.415 33 E HA 0.306 4.552 4.350 -0.173 0.000 0.262 33 E C -0.010 176.681 176.600 0.152 0.000 1.038 33 E CA 0.486 56.893 56.400 0.012 0.000 0.921 33 E CB 0.784 30.497 29.700 0.022 0.000 0.950 33 E HN 0.282 nan 8.360 nan 0.000 0.438 34 A N 2.368 125.297 122.820 0.182 0.000 2.312 34 A HA 0.611 4.827 4.320 -0.173 0.000 0.326 34 A C -0.408 177.320 177.584 0.240 0.000 1.172 34 A CA -0.597 51.542 52.037 0.170 0.000 0.821 34 A CB 0.791 19.790 19.000 -0.002 0.000 1.166 34 A HN 0.425 nan 8.150 nan 0.000 0.493 35 V N -1.746 118.277 119.914 0.181 0.000 3.182 35 V HA 0.983 4.999 4.120 -0.173 0.000 0.308 35 V C -0.199 175.986 176.094 0.152 0.000 1.240 35 V CA -0.479 61.942 62.300 0.202 0.000 1.063 35 V CB 1.348 33.170 31.823 -0.001 0.000 1.076 35 V HN 1.872 nan 8.190 nan 0.000 0.446 36 A N 0.873 123.837 122.820 0.240 0.000 2.342 36 A HA 0.896 5.112 4.320 -0.173 0.000 0.323 36 A C -0.815 176.822 177.584 0.088 0.000 1.125 36 A CA -0.687 51.462 52.037 0.186 0.000 0.785 36 A CB 1.661 20.822 19.000 0.267 0.000 1.221 36 A HN 1.552 nan 8.150 nan 0.000 0.463 37 V N 2.824 122.748 119.914 0.017 0.000 2.407 37 V HA 0.343 4.359 4.120 -0.173 0.000 0.291 37 V C 0.079 176.137 176.094 -0.059 0.000 1.018 37 V CA -0.717 61.524 62.300 -0.099 0.000 0.842 37 V CB 1.469 33.204 31.823 -0.147 0.000 0.996 37 V HN 0.889 nan 8.190 nan 0.000 0.426 38 K N 5.476 125.833 120.400 -0.073 0.000 2.285 38 K HA 0.467 4.683 4.320 -0.173 0.000 0.286 38 K C -0.860 175.655 176.600 -0.142 0.000 1.072 38 K CA -0.523 55.728 56.287 -0.060 0.000 0.913 38 K CB 0.646 33.137 32.500 -0.015 0.000 1.067 38 K HN 0.537 nan 8.250 nan 0.000 0.479 39 I N 5.542 126.015 120.570 -0.161 0.000 2.330 39 I HA 0.216 4.282 4.170 -0.173 0.000 0.286 39 I C -0.367 175.619 176.117 -0.218 0.000 1.025 39 I CA -0.828 60.295 61.300 -0.296 0.000 1.197 39 I CB 0.982 38.825 38.000 -0.261 0.000 1.358 39 I HN 0.189 nan 8.210 nan 0.000 0.467 40 V N 5.873 125.649 119.914 -0.229 0.000 2.407 40 V HA 0.243 4.259 4.120 -0.173 0.000 0.291 40 V C -0.531 175.480 176.094 -0.139 0.000 1.018 40 V CA -0.700 61.514 62.300 -0.143 0.000 0.842 40 V CB 2.134 33.900 31.823 -0.096 0.000 0.996 40 V HN 0.759 nan 8.190 nan 0.000 0.426 41 D N 4.845 125.183 120.400 -0.104 0.000 2.225 41 D HA 0.551 5.088 4.640 -0.173 0.000 0.248 41 D C -0.089 176.183 176.300 -0.048 0.000 1.096 41 D CA -0.493 53.462 54.000 -0.075 0.000 0.863 41 D CB 1.185 41.949 40.800 -0.060 0.000 1.156 41 D HN 0.373 nan 8.370 nan 0.000 0.450 52 I N 3.166 123.708 120.570 -0.047 0.000 2.353 52 I HA 0.005 4.071 4.170 -0.173 0.000 0.248 52 I C 1.980 178.049 176.117 -0.080 0.000 1.119 52 I CA 1.568 62.834 61.300 -0.057 0.000 1.417 52 I CB -0.124 37.847 38.000 -0.047 0.000 1.078 52 I HN 0.120 nan 8.210 nan 0.000 0.421 53 K N 0.161 120.518 120.400 -0.072 0.000 2.097 53 K HA -0.231 3.985 4.320 -0.173 0.000 0.206 53 K C 2.163 178.699 176.600 -0.106 0.000 1.049 53 K CA 1.587 57.821 56.287 -0.088 0.000 0.933 53 K CB -0.170 32.294 32.500 -0.060 0.000 0.717 53 K HN 0.267 nan 8.250 nan 0.000 0.442 54 K N 1.685 122.033 120.400 -0.087 0.000 2.103 54 K HA -0.172 4.044 4.320 -0.173 0.000 0.204 54 K C 2.008 178.543 176.600 -0.108 0.000 1.052 54 K CA 1.326 57.561 56.287 -0.087 0.000 0.945 54 K CB 0.091 32.555 32.500 -0.061 0.000 0.722 54 K HN 0.075 nan 8.250 nan 0.000 0.443 55 E N 0.500 120.640 120.200 -0.100 0.000 2.097 55 E HA -0.217 4.029 4.350 -0.173 0.000 0.196 55 E C 1.797 178.255 176.600 -0.238 0.000 1.000 55 E CA 1.747 58.082 56.400 -0.108 0.000 0.804 55 E CB -0.075 29.582 29.700 -0.071 0.000 0.740 55 E HN 0.404 nan 8.360 nan 0.000 0.454 56 I N 0.143 120.545 120.570 -0.280 0.000 2.233 56 I HA -0.266 3.800 4.170 -0.173 0.000 0.243 56 I C 2.748 178.613 176.117 -0.421 0.000 1.093 56 I CA 0.564 61.587 61.300 -0.460 0.000 1.380 56 I CB -0.338 37.423 38.000 -0.399 0.000 1.067 56 I HN 0.387 nan 8.210 nan 0.000 0.413 57 C N 1.427 120.576 119.300 -0.252 0.000 2.393 57 C HA -0.216 4.140 4.460 -0.173 0.000 0.276 57 C C 2.770 177.647 174.990 -0.190 0.000 1.215 57 C CA 1.195 60.109 59.018 -0.172 0.000 1.743 57 C CB -0.854 26.816 27.740 -0.116 0.000 2.044 57 C HN 0.408 nan 8.230 nan 0.000 0.464 58 I N 0.887 121.332 120.570 -0.207 0.000 2.179 58 I HA -0.181 3.885 4.170 -0.173 0.000 0.242 58 I C 2.402 178.312 176.117 -0.344 0.000 1.088 58 I CA 1.659 62.827 61.300 -0.221 0.000 1.357 58 I CB -0.748 37.153 38.000 -0.166 0.000 1.051 58 I HN 0.472 nan 8.210 nan 0.000 0.409 59 N N 1.171 119.582 118.700 -0.481 0.000 2.192 59 N HA -0.211 4.425 4.740 -0.173 0.000 0.188 59 N C 1.691 176.970 175.510 -0.385 0.000 1.013 59 N CA 1.366 54.055 53.050 -0.601 0.000 0.863 59 N CB -0.136 37.718 38.487 -1.056 0.000 0.990 59 N HN 0.423 nan 8.380 nan 0.000 0.430 60 K N 0.314 120.525 120.400 -0.315 0.000 2.211 60 K HA -0.002 4.214 4.320 -0.173 0.000 0.203 60 K C 1.849 178.457 176.600 0.015 0.000 1.050 60 K CA 0.886 57.164 56.287 -0.015 0.000 0.945 60 K CB -0.014 32.495 32.500 0.016 0.000 0.732 60 K HN 0.264 nan 8.250 nan 0.000 0.451 61 M N 0.624 120.194 119.600 -0.050 0.000 2.558 61 M HA 0.055 4.431 4.480 -0.173 0.000 0.255 61 M C 0.157 176.482 176.300 0.041 0.000 1.113 61 M CA 0.556 55.850 55.300 -0.010 0.000 1.097 61 M CB 0.061 32.634 32.600 -0.044 0.000 1.426 61 M HN -0.055 nan 8.290 nan 0.000 0.488 62 L N 1.669 122.898 121.223 0.011 0.000 2.278 62 L HA 0.291 4.527 4.340 -0.173 0.000 0.287 62 L C -0.286 176.662 176.870 0.130 0.000 1.072 62 L CA -0.341 54.562 54.840 0.106 0.000 0.819 62 L CB 0.116 42.119 42.059 -0.092 0.000 1.176 62 L HN 0.122 nan 8.230 nan 0.000 0.435 63 N N 2.770 121.579 118.700 0.182 0.000 2.648 63 N HA 0.300 4.936 4.740 -0.173 0.000 0.261 63 N C -1.290 174.080 175.510 -0.235 0.000 1.138 63 N CA -0.362 52.695 53.050 0.012 0.000 0.804 63 N CB 0.593 39.117 38.487 0.062 0.000 1.237 63 N HN 0.569 nan 8.380 nan 0.000 0.532 64 H N 1.543 120.385 119.070 -0.380 0.000 3.046 64 H HA 0.145 4.596 4.556 -0.174 0.000 0.363 64 H C 0.159 175.360 175.328 -0.211 0.000 1.203 64 H CA -0.389 55.367 56.048 -0.486 0.000 1.169 64 H CB 1.773 30.955 29.762 -0.967 0.000 1.851 64 H HN 0.570 nan 8.280 nan 0.000 0.546 65 E N 2.532 122.366 120.200 -0.610 0.000 2.409 65 E HA -0.123 4.123 4.350 -0.173 0.000 0.198 65 E C -0.215 176.339 176.600 -0.076 0.000 1.024 65 E CA 0.995 57.224 56.400 -0.285 0.000 0.861 65 E CB -0.060 29.466 29.700 -0.290 0.000 0.788 65 E HN 0.515 nan 8.360 nan 0.000 0.521 66 N N 0.016 118.805 118.700 0.147 0.000 2.234 66 N HA 0.162 4.798 4.740 -0.173 0.000 0.227 66 N C -1.173 174.471 175.510 0.222 0.000 1.151 66 N CA -0.162 53.031 53.050 0.239 0.000 0.865 66 N CB 1.486 40.158 38.487 0.308 0.000 1.066 66 N HN -0.113 nan 8.380 nan 0.000 0.515 67 V N 0.990 121.029 119.914 0.209 0.000 2.656 67 V HA 0.294 4.310 4.120 -0.173 0.000 0.307 67 V C 0.211 176.398 176.094 0.154 0.000 1.051 67 V CA -1.047 61.383 62.300 0.217 0.000 0.893 67 V CB 2.272 34.248 31.823 0.255 0.000 0.999 67 V HN -0.206 nan 8.190 nan 0.000 0.426 68 V N 4.364 124.389 119.914 0.186 0.000 2.509 68 V HA -0.001 4.015 4.120 -0.173 0.000 0.297 68 V C 0.733 176.871 176.094 0.073 0.000 1.014 68 V CA 0.170 62.544 62.300 0.124 0.000 1.127 68 V CB -0.030 31.886 31.823 0.154 0.000 0.925 68 V HN 0.784 nan 8.190 nan 0.000 0.480 69 K N 4.212 124.586 120.400 -0.042 0.000 2.350 69 K HA 0.235 4.451 4.320 -0.173 0.000 0.279 69 K C -0.455 175.981 176.600 -0.274 0.000 1.027 69 K CA -0.195 55.993 56.287 -0.165 0.000 0.969 69 K CB 0.476 32.820 32.500 -0.260 0.000 0.954 69 K HN 0.536 nan 8.250 nan 0.000 0.474 70 F N 3.844 123.619 119.950 -0.292 0.000 2.404 70 F HA 0.195 4.641 4.527 -0.135 0.000 0.354 70 F C -0.179 175.518 175.800 -0.171 0.000 1.122 70 F CA -0.507 57.369 58.000 -0.207 0.000 1.080 70 F CB 0.412 39.373 39.000 -0.064 0.000 1.131 70 F HN 0.535 nan 8.300 nan 0.000 0.471 71 Y N 3.809 123.849 120.300 -0.432 0.000 2.301 71 Y HA 0.489 4.926 4.550 -0.189 0.000 0.295 71 Y C 1.520 177.058 175.900 -0.604 0.000 1.126 71 Y CA 0.247 58.121 58.100 -0.376 0.000 1.154 71 Y CB -0.495 37.841 38.460 -0.208 0.000 1.075 71 Y HN 0.641 nan 8.280 nan 0.000 0.534 72 G N -1.482 106.856 108.800 -0.770 0.000 2.325 72 G HA2 0.449 4.305 3.960 -0.173 0.000 0.295 72 G HA3 0.449 4.305 3.960 -0.173 0.000 0.295 72 G C -1.993 172.973 174.900 0.110 0.000 1.274 72 G CA -0.497 44.334 45.100 -0.448 0.000 0.857 72 G HN 0.412 nan 8.290 nan 0.000 0.499 73 H N -3.589 115.643 119.070 0.269 0.000 3.064 73 H HA 0.925 5.425 4.556 -0.093 0.000 0.352 73 H C -0.545 174.969 175.328 0.310 0.000 1.260 73 H CA -0.216 56.040 56.048 0.346 0.000 1.160 73 H CB 1.044 31.024 29.762 0.363 0.000 1.879 73 H HN 1.103 nan 8.280 nan 0.000 0.544 74 R N 0.160 120.846 120.500 0.310 0.000 2.532 74 R HA 0.814 5.050 4.340 -0.173 0.000 0.297 74 R C -0.427 176.045 176.300 0.287 0.000 0.984 74 R CA -0.584 55.642 56.100 0.211 0.000 0.884 74 R CB 0.513 30.927 30.300 0.191 0.000 1.182 74 R HN 1.187 nan 8.270 nan 0.000 0.442 75 R N 1.271 121.901 120.500 0.217 0.000 2.870 75 R HA 0.626 4.862 4.340 -0.173 0.000 0.254 75 R C 0.492 176.892 176.300 0.166 0.000 1.392 75 R CA 0.333 56.553 56.100 0.201 0.000 1.322 75 R CB -0.866 29.536 30.300 0.170 0.000 1.205 75 R HN 1.356 nan 8.270 nan 0.000 0.597 80 Q N 3.117 122.793 119.800 -0.207 0.000 2.375 80 Q HA 0.853 5.089 4.340 -0.173 0.000 0.271 80 Q C -2.055 173.763 176.000 -0.303 0.000 1.074 80 Q CA -0.585 55.159 55.803 -0.099 0.000 0.808 80 Q CB 2.171 30.902 28.738 -0.011 0.000 1.327 80 Q HN 0.879 nan 8.270 nan 0.000 0.441 81 Y N 2.836 123.115 120.300 -0.035 0.000 2.328 81 Y HA 0.524 4.978 4.550 -0.161 0.000 0.336 81 Y C -1.053 174.705 175.900 -0.238 0.000 0.960 81 Y CA -0.778 57.197 58.100 -0.209 0.000 1.134 81 Y CB 1.291 39.551 38.460 -0.332 0.000 1.166 81 Y HN 0.498 nan 8.280 nan 0.000 0.464 82 L N 4.426 125.575 121.223 -0.124 0.000 2.296 82 L HA 0.468 4.704 4.340 -0.173 0.000 0.286 82 L C -1.073 175.697 176.870 -0.166 0.000 1.023 82 L CA -0.331 54.529 54.840 0.033 0.000 0.812 82 L CB 0.493 42.672 42.059 0.200 0.000 1.223 82 L HN 0.427 nan 8.230 nan 0.000 0.421 83 F N 4.944 124.931 119.950 0.062 0.000 2.350 83 F HA 0.536 5.005 4.527 -0.096 0.000 0.365 83 F C -0.078 175.742 175.800 0.032 0.000 1.122 83 F CA -0.296 57.698 58.000 -0.011 0.000 1.139 83 F CB 0.466 39.390 39.000 -0.127 0.000 1.220 83 F HN 0.172 nan 8.300 nan 0.000 0.499 84 L N 2.034 123.397 121.223 0.233 0.000 2.354 84 L HA 0.410 4.646 4.340 -0.173 0.000 0.269 84 L C 0.088 177.037 176.870 0.131 0.000 1.005 84 L CA -1.171 53.724 54.840 0.092 0.000 0.819 84 L CB 2.024 44.174 42.059 0.152 0.000 1.311 84 L HN 0.491 nan 8.230 nan 0.000 0.423 85 E N 1.302 121.447 120.200 -0.093 0.000 2.502 85 E HA -0.119 4.127 4.350 -0.173 0.000 0.261 85 E C -1.509 175.252 176.600 0.270 0.000 0.974 85 E CA -0.026 56.471 56.400 0.161 0.000 0.936 85 E CB 0.555 30.275 29.700 0.034 0.000 0.926 85 E HN 0.414 nan 8.360 nan 0.000 0.459 86 Y N 4.474 124.903 120.300 0.214 0.000 2.313 86 Y HA 0.321 4.766 4.550 -0.174 0.000 0.332 86 Y C -0.954 175.016 175.900 0.117 0.000 1.071 86 Y CA -1.092 57.098 58.100 0.150 0.000 1.169 86 Y CB 0.856 39.409 38.460 0.155 0.000 1.192 86 Y HN 0.523 nan 8.280 nan 0.000 0.487 87 C N 5.589 124.539 119.300 -0.584 0.000 2.294 87 C HA 0.214 4.570 4.460 -0.173 0.000 0.319 87 C C 1.404 175.958 174.990 -0.725 0.000 1.164 87 C CA -0.178 58.562 59.018 -0.462 0.000 1.497 87 C CB -0.642 26.971 27.740 -0.211 0.000 2.061 87 C HN 0.981 nan 8.230 nan 0.000 0.438 88 S N 1.843 117.194 115.700 -0.582 0.000 2.515 88 S HA -0.046 4.321 4.470 -0.173 0.000 0.231 88 S C 1.708 176.226 174.600 -0.136 0.000 0.987 88 S CA 1.333 59.337 58.200 -0.326 0.000 0.936 88 S CB -0.173 63.032 63.200 0.008 0.000 0.766 88 S HN 0.915 nan 8.310 nan 0.000 0.528 89 G N 0.639 109.363 108.800 -0.126 0.000 2.448 89 G HA2 0.426 4.282 3.960 -0.173 0.000 0.218 89 G HA3 0.426 4.282 3.960 -0.173 0.000 0.218 89 G C 0.977 175.844 174.900 -0.054 0.000 1.135 89 G CA 0.235 45.304 45.100 -0.053 0.000 0.784 89 G HN 1.327 nan 8.290 nan 0.000 0.543 90 G N -0.367 108.378 108.800 -0.092 0.000 2.587 90 G HA2 -0.119 3.737 3.960 -0.173 0.000 0.212 90 G HA3 -0.119 3.737 3.960 -0.173 0.000 0.212 90 G C -0.302 174.555 174.900 -0.073 0.000 1.327 90 G CA 0.072 45.134 45.100 -0.063 0.000 0.898 90 G HN 0.708 nan 8.290 nan 0.000 0.551 91 E N -0.597 119.573 120.200 -0.050 0.000 2.227 91 E HA 0.524 4.770 4.350 -0.173 0.000 0.268 91 E C 1.333 177.875 176.600 -0.097 0.000 0.990 91 E CA -0.580 55.778 56.400 -0.069 0.000 0.856 91 E CB 1.494 31.181 29.700 -0.021 0.000 1.159 91 E HN 0.881 nan 8.360 nan 0.000 0.401 92 L N 3.120 124.230 121.223 -0.187 0.000 2.265 92 L HA -0.020 4.216 4.340 -0.173 0.000 0.215 92 L C 1.600 178.375 176.870 -0.157 0.000 1.117 92 L CA 1.503 56.166 54.840 -0.295 0.000 0.782 92 L CB -0.583 41.212 42.059 -0.439 0.000 0.914 92 L HN 0.781 nan 8.230 nan 0.000 0.441 93 F N -0.255 119.619 119.950 -0.127 0.000 2.293 93 F HA -0.179 4.243 4.527 -0.174 0.000 0.300 93 F C 1.638 177.400 175.800 -0.063 0.000 1.086 93 F CA 0.621 58.572 58.000 -0.083 0.000 1.375 93 F CB 0.101 39.064 39.000 -0.063 0.000 1.045 93 F HN 0.196 nan 8.300 nan 0.000 0.516 94 D N -0.243 120.241 120.400 0.140 0.000 2.352 94 D HA -0.017 4.520 4.640 -0.173 0.000 0.232 94 D C 1.529 177.863 176.300 0.057 0.000 1.055 94 D CA 0.426 54.471 54.000 0.075 0.000 0.891 94 D CB -0.054 40.770 40.800 0.039 0.000 0.897 94 D HN 0.247 nan 8.370 nan 0.000 0.529 95 R N -0.001 120.531 120.500 0.053 0.000 2.437 95 R HA 0.285 4.521 4.340 -0.173 0.000 0.257 95 R C 0.420 176.767 176.300 0.078 0.000 0.927 95 R CA -0.157 55.980 56.100 0.062 0.000 1.078 95 R CB 1.024 31.357 30.300 0.055 0.000 1.161 95 R HN 0.175 nan 8.270 nan 0.000 0.529 96 I N 2.024 122.654 120.570 0.099 0.000 2.330 96 I HA 0.159 4.225 4.170 -0.173 0.000 0.286 96 I C 0.160 176.329 176.117 0.086 0.000 1.025 96 I CA -0.961 60.402 61.300 0.104 0.000 1.197 96 I CB 1.374 39.474 38.000 0.167 0.000 1.358 96 I HN -0.259 nan 8.210 nan 0.000 0.467 97 E N 9.458 129.687 120.200 0.048 0.000 2.265 97 E HA 0.196 4.442 4.350 -0.173 0.000 0.272 97 E C -2.350 174.257 176.600 0.011 0.000 1.067 97 E CA -1.904 54.509 56.400 0.023 0.000 0.900 97 E CB 0.482 30.190 29.700 0.013 0.000 1.017 97 E HN 0.205 nan 8.360 nan 0.000 0.431 98 P HA -0.053 nan 4.420 nan 0.000 0.263 98 P C -0.191 177.089 177.300 -0.033 0.000 1.175 98 P CA 0.654 63.740 63.100 -0.024 0.000 0.761 98 P CB 0.397 32.069 31.700 -0.046 0.000 0.794 99 D N 0.997 121.368 120.400 -0.049 0.000 2.880 99 D HA -0.222 4.314 4.640 -0.173 0.000 0.198 99 D C 0.602 176.867 176.300 -0.059 0.000 1.059 99 D CA 1.570 55.532 54.000 -0.064 0.000 1.019 99 D CB -1.275 39.492 40.800 -0.055 0.000 1.112 99 D HN 0.365 nan 8.370 nan 0.000 0.424 100 I N -2.201 118.344 120.570 -0.042 0.000 3.366 100 I HA 0.432 4.498 4.170 -0.173 0.000 0.267 100 I C 1.934 178.029 176.117 -0.036 0.000 1.149 100 I CA 0.591 61.870 61.300 -0.035 0.000 1.436 100 I CB 0.222 38.212 38.000 -0.018 0.000 1.379 100 I HN 0.297 nan 8.210 nan 0.000 0.460 101 G N 2.088 110.876 108.800 -0.019 0.000 2.715 101 G HA2 -0.150 3.706 3.960 -0.173 0.000 0.221 101 G HA3 -0.150 3.706 3.960 -0.173 0.000 0.221 101 G C -0.312 174.599 174.900 0.018 0.000 1.204 101 G CA 0.035 45.128 45.100 -0.012 0.000 1.063 101 G HN 0.346 nan 8.290 nan 0.000 0.586 102 M N -1.386 118.229 119.600 0.024 0.000 2.721 102 M HA 0.706 5.082 4.480 -0.173 0.000 0.271 102 M C -3.201 173.123 176.300 0.040 0.000 1.259 102 M CA -1.765 53.564 55.300 0.049 0.000 0.835 102 M CB 1.612 34.270 32.600 0.096 0.000 1.689 102 M HN 0.371 nan 8.290 nan 0.000 0.470 103 P HA 0.115 nan 4.420 nan 0.000 0.265 103 P C -0.066 177.260 177.300 0.043 0.000 1.193 103 P CA 0.186 63.304 63.100 0.029 0.000 0.765 103 P CB 0.600 32.309 31.700 0.015 0.000 0.823 104 E N 4.062 124.299 120.200 0.062 0.000 2.130 104 E HA -0.209 4.037 4.350 -0.173 0.000 0.196 104 E C -0.789 175.874 176.600 0.105 0.000 0.998 104 E CA 1.609 58.088 56.400 0.131 0.000 0.806 104 E CB -0.999 28.808 29.700 0.178 0.000 0.738 104 E HN 0.434 nan 8.360 nan 0.000 0.459 105 P HA -0.128 nan 4.420 nan 0.000 0.216 105 P C 0.454 177.673 177.300 -0.136 0.000 1.150 105 P CA 1.353 64.412 63.100 -0.069 0.000 0.837 105 P CB 0.028 31.690 31.700 -0.064 0.000 0.786 106 D N -0.773 119.555 120.400 -0.120 0.000 2.162 106 D HA -0.049 4.488 4.640 -0.173 0.000 0.203 106 D C 2.027 178.195 176.300 -0.220 0.000 0.967 106 D CA 1.238 55.077 54.000 -0.269 0.000 0.840 106 D CB -0.872 39.831 40.800 -0.161 0.000 0.972 106 D HN 0.028 nan 8.370 nan 0.000 0.482 107 A N 1.064 123.908 122.820 0.041 0.000 1.892 107 A HA -0.283 3.934 4.320 -0.173 0.000 0.218 107 A C 2.154 179.843 177.584 0.174 0.000 1.188 107 A CA 1.903 54.055 52.037 0.191 0.000 0.631 107 A CB -0.771 18.344 19.000 0.192 0.000 0.822 107 A HN 0.226 nan 8.150 nan 0.000 0.447 108 Q N -0.825 118.979 119.800 0.006 0.000 2.050 108 Q HA -0.219 4.017 4.340 -0.173 0.000 0.202 108 Q C 2.425 178.077 176.000 -0.580 0.000 0.980 108 Q CA 1.710 57.264 55.803 -0.415 0.000 0.840 108 Q CB -0.180 28.090 28.738 -0.779 0.000 0.898 108 Q HN 0.694 nan 8.270 nan 0.000 0.424 109 R N -0.600 119.655 120.500 -0.408 0.000 2.083 109 R HA -0.179 4.057 4.340 -0.173 0.000 0.237 109 R C 2.082 178.307 176.300 -0.125 0.000 1.137 109 R CA 1.805 57.730 56.100 -0.292 0.000 0.951 109 R CB -0.308 29.785 30.300 -0.345 0.000 0.851 109 R HN 0.219 nan 8.270 nan 0.000 0.434 110 F N -0.123 119.820 119.950 -0.011 0.000 2.134 110 F HA -0.140 4.283 4.527 -0.173 0.000 0.299 110 F C 2.114 177.961 175.800 0.078 0.000 1.097 110 F CA 0.953 58.972 58.000 0.031 0.000 1.264 110 F CB -0.938 38.081 39.000 0.032 0.000 1.001 110 F HN 0.036 nan 8.300 nan 0.000 0.479 111 F N 0.269 120.299 119.950 0.132 0.000 2.171 111 F HA -0.183 4.241 4.527 -0.172 0.000 0.300 111 F C 2.590 178.487 175.800 0.161 0.000 1.090 111 F CA 1.725 59.801 58.000 0.126 0.000 1.293 111 F CB -0.778 38.322 39.000 0.167 0.000 1.013 111 F HN 0.069 nan 8.300 nan 0.000 0.486 112 H N -0.744 118.384 119.070 0.098 0.000 2.319 112 H HA -0.206 4.246 4.556 -0.174 0.000 0.299 112 H C 2.191 177.525 175.328 0.011 0.000 1.092 112 H CA 1.657 57.691 56.048 -0.022 0.000 1.302 112 H CB -0.173 29.501 29.762 -0.146 0.000 1.373 112 H HN 0.394 nan 8.280 nan 0.000 0.497 113 Q N 0.057 119.956 119.800 0.164 0.000 2.123 113 Q HA -0.108 4.128 4.340 -0.173 0.000 0.199 113 Q C 2.308 178.350 176.000 0.069 0.000 0.966 113 Q CA 0.814 56.693 55.803 0.128 0.000 0.845 113 Q CB -0.003 28.826 28.738 0.152 0.000 0.907 113 Q HN 0.313 nan 8.270 nan 0.000 0.439 114 L N 0.111 121.343 121.223 0.015 0.000 2.083 114 L HA -0.142 4.094 4.340 -0.173 0.000 0.209 114 L C 1.991 178.771 176.870 -0.151 0.000 1.083 114 L CA 1.640 56.431 54.840 -0.081 0.000 0.752 114 L CB -0.239 41.751 42.059 -0.115 0.000 0.899 114 L HN 0.191 nan 8.230 nan 0.000 0.433 115 M N -0.635 118.851 119.600 -0.190 0.000 2.156 115 M HA -0.025 4.351 4.480 -0.173 0.000 0.264 115 M C 2.428 178.694 176.300 -0.057 0.000 1.067 115 M CA 1.521 56.721 55.300 -0.168 0.000 1.131 115 M CB -1.584 30.943 32.600 -0.121 0.000 1.368 115 M HN 0.430 nan 8.290 nan 0.000 0.416 116 A N 0.479 123.313 122.820 0.024 0.000 1.883 116 A HA -0.082 4.135 4.320 -0.173 0.000 0.217 116 A C 2.417 179.966 177.584 -0.059 0.000 1.186 116 A CA 2.204 54.281 52.037 0.068 0.000 0.624 116 A CB -1.552 17.555 19.000 0.178 0.000 0.822 116 A HN 0.499 nan 8.150 nan 0.000 0.444 117 G N -0.695 108.077 108.800 -0.047 0.000 2.446 117 G HA2 -0.155 3.701 3.960 -0.173 0.000 0.217 117 G HA3 -0.155 3.701 3.960 -0.173 0.000 0.217 117 G C 1.522 176.356 174.900 -0.110 0.000 1.168 117 G CA 1.413 46.444 45.100 -0.116 0.000 0.771 117 G HN 0.360 nan 8.290 nan 0.000 0.551 118 V N 0.354 120.179 119.914 -0.147 0.000 2.358 118 V HA -0.138 3.878 4.120 -0.173 0.000 0.246 118 V C 3.021 178.916 176.094 -0.330 0.000 1.047 118 V CA 1.284 63.417 62.300 -0.278 0.000 1.035 118 V CB -0.293 31.336 31.823 -0.323 0.000 0.658 118 V HN 0.238 nan 8.190 nan 0.000 0.452 119 V N -0.494 119.318 119.914 -0.171 0.000 2.282 119 V HA -0.339 3.677 4.120 -0.173 0.000 0.249 119 V C 2.226 178.310 176.094 -0.018 0.000 1.057 119 V CA 2.715 64.977 62.300 -0.064 0.000 1.032 119 V CB -0.810 31.013 31.823 -0.000 0.000 0.645 119 V HN 0.682 nan 8.190 nan 0.000 0.447 120 Y N 0.591 120.780 120.300 -0.185 0.000 2.070 120 Y HA -0.266 4.179 4.550 -0.175 0.000 0.280 120 Y C 2.245 178.114 175.900 -0.052 0.000 1.148 120 Y CA 1.923 59.918 58.100 -0.175 0.000 1.125 120 Y CB -0.496 37.667 38.460 -0.496 0.000 0.975 120 Y HN 0.143 nan 8.280 nan 0.000 0.492 121 L N -0.510 120.638 121.223 -0.126 0.000 1.990 121 L HA -0.342 3.894 4.340 -0.173 0.000 0.213 121 L C 2.530 179.463 176.870 0.104 0.000 1.072 121 L CA 2.177 56.986 54.840 -0.052 0.000 0.755 121 L CB -1.089 41.082 42.059 0.187 0.000 0.889 121 L HN 0.402 nan 8.230 nan 0.000 0.432 122 H N -0.906 118.230 119.070 0.110 0.000 2.422 122 H HA -0.124 4.327 4.556 -0.174 0.000 0.298 122 H C 2.290 177.679 175.328 0.102 0.000 1.098 122 H CA 0.404 56.615 56.048 0.271 0.000 1.315 122 H CB -0.168 29.735 29.762 0.236 0.000 1.382 122 H HN 0.458 nan 8.280 nan 0.000 0.523 123 G N 1.593 110.441 108.800 0.079 0.000 2.442 123 G HA2 -0.213 3.643 3.960 -0.173 0.000 0.219 123 G HA3 -0.213 3.643 3.960 -0.173 0.000 0.219 123 G C 1.446 176.269 174.900 -0.128 0.000 1.141 123 G CA 1.016 46.098 45.100 -0.030 0.000 0.763 123 G HN 0.572 nan 8.290 nan 0.000 0.554 124 I N -2.779 117.652 120.570 -0.232 0.000 3.874 124 I HA 0.548 4.614 4.170 -0.173 0.000 0.331 124 I C 1.153 177.143 176.117 -0.212 0.000 1.489 124 I CA 0.133 61.292 61.300 -0.235 0.000 1.187 124 I CB -0.097 37.713 38.000 -0.316 0.000 1.150 124 I HN 0.168 nan 8.210 nan 0.000 0.412 125 G N 2.183 110.823 108.800 -0.266 0.000 2.176 125 G HA2 -0.196 3.660 3.960 -0.173 0.000 0.252 125 G HA3 -0.196 3.660 3.960 -0.173 0.000 0.252 125 G C -0.117 174.542 174.900 -0.401 0.000 1.024 125 G CA 0.164 44.872 45.100 -0.653 0.000 0.755 125 G HN 0.434 nan 8.290 nan 0.000 0.507 126 I N 0.535 121.179 120.570 0.123 0.000 2.404 126 I HA 0.567 4.633 4.170 -0.173 0.000 0.293 126 I C 0.409 176.886 176.117 0.599 0.000 0.992 126 I CA -0.582 60.911 61.300 0.323 0.000 1.149 126 I CB 1.558 39.663 38.000 0.174 0.000 1.315 126 I HN 0.092 nan 8.210 nan 0.000 0.446 127 T N 4.343 119.202 114.554 0.508 0.000 2.797 127 T HA 0.246 4.492 4.350 -0.173 0.000 0.279 127 T C 1.039 175.916 174.700 0.295 0.000 0.991 127 T CA -0.262 62.051 62.100 0.354 0.000 0.979 127 T CB 0.682 69.606 68.868 0.094 0.000 0.943 127 T HN 0.600 nan 8.240 nan 0.000 0.444 128 H N 4.902 124.084 119.070 0.188 0.000 2.326 128 H HA 0.050 4.502 4.556 -0.174 0.000 0.301 128 H C 1.285 176.619 175.328 0.011 0.000 1.081 128 H CA 2.064 58.139 56.048 0.044 0.000 1.334 128 H CB 0.200 29.907 29.762 -0.092 0.000 1.385 128 H HN 0.829 nan 8.280 nan 0.000 0.504 129 R N -0.668 119.953 120.500 0.201 0.000 3.840 129 R HA -0.174 4.062 4.340 -0.173 0.000 0.464 129 R C -0.482 175.903 176.300 0.143 0.000 0.986 129 R CA 1.207 57.382 56.100 0.126 0.000 1.305 129 R CB -1.629 28.707 30.300 0.060 0.000 1.950 129 R HN 0.353 nan 8.270 nan 0.000 0.526 130 D N 0.366 120.958 120.400 0.321 0.000 3.078 130 D HA 0.284 4.820 4.640 -0.173 0.000 0.363 130 D C -0.442 175.914 176.300 0.094 0.000 1.391 130 D CA -0.250 53.865 54.000 0.192 0.000 0.754 130 D CB 0.266 41.126 40.800 0.100 0.000 1.238 130 D HN 0.149 nan 8.370 nan 0.000 0.500 131 I N 2.369 122.911 120.570 -0.046 0.000 2.505 131 I HA 0.125 4.191 4.170 -0.173 0.000 0.287 131 I C 0.487 176.379 176.117 -0.374 0.000 1.104 131 I CA 0.527 61.642 61.300 -0.310 0.000 1.387 131 I CB 0.157 38.013 38.000 -0.240 0.000 1.404 131 I HN 0.064 nan 8.210 nan 0.000 0.528 132 K N 5.586 125.687 120.400 -0.498 0.000 2.607 132 K HA 0.448 4.664 4.320 -0.173 0.000 0.287 132 K C -2.906 173.371 176.600 -0.539 0.000 0.996 132 K CA -1.527 54.280 56.287 -0.799 0.000 0.876 132 K CB 1.456 33.300 32.500 -1.092 0.000 1.496 132 K HN -0.100 nan 8.250 nan 0.000 0.415 133 P HA -0.138 nan 4.420 nan 0.000 0.219 133 P C 0.222 177.358 177.300 -0.273 0.000 1.146 133 P CA 1.262 64.034 63.100 -0.546 0.000 0.808 133 P CB 0.150 31.160 31.700 -1.150 0.000 0.779 134 E N -0.920 119.206 120.200 -0.124 0.000 2.265 134 E HA -0.109 4.137 4.350 -0.173 0.000 0.196 134 E C 0.967 177.521 176.600 -0.078 0.000 0.996 134 E CA 0.847 57.240 56.400 -0.013 0.000 0.832 134 E CB -0.598 29.129 29.700 0.044 0.000 0.756 134 E HN 0.276 nan 8.360 nan 0.000 0.491 135 N N -0.148 118.461 118.700 -0.153 0.000 2.234 135 N HA 0.144 4.780 4.740 -0.173 0.000 0.227 135 N C -0.782 174.612 175.510 -0.194 0.000 1.151 135 N CA 0.086 53.048 53.050 -0.146 0.000 0.865 135 N CB 0.763 39.163 38.487 -0.146 0.000 1.066 135 N HN 0.095 nan 8.380 nan 0.000 0.515 136 L N 1.508 122.607 121.223 -0.207 0.000 2.295 136 L HA 0.487 4.723 4.340 -0.173 0.000 0.281 136 L C -0.231 176.530 176.870 -0.181 0.000 1.018 136 L CA -0.375 54.340 54.840 -0.209 0.000 0.841 136 L CB 1.287 43.189 42.059 -0.262 0.000 1.218 136 L HN -0.234 nan 8.230 nan 0.000 0.424 137 L N 3.796 124.942 121.223 -0.129 0.000 2.358 137 L HA 0.648 4.884 4.340 -0.173 0.000 0.268 137 L C -0.472 176.334 176.870 -0.106 0.000 1.032 137 L CA -0.830 53.943 54.840 -0.112 0.000 0.805 137 L CB 1.730 43.742 42.059 -0.078 0.000 1.253 137 L HN 0.422 nan 8.230 nan 0.000 0.452 138 L N 0.569 121.734 121.223 -0.097 0.000 2.365 138 L HA 0.400 4.636 4.340 -0.173 0.000 0.273 138 L C -0.651 176.191 176.870 -0.047 0.000 1.000 138 L CA -0.888 53.922 54.840 -0.050 0.000 0.819 138 L CB 1.859 43.894 42.059 -0.040 0.000 1.284 138 L HN 0.625 nan 8.230 nan 0.000 0.418 139 D N 1.248 121.643 120.400 -0.009 0.000 2.453 139 D HA 0.023 4.559 4.640 -0.173 0.000 0.282 139 D C 0.943 177.247 176.300 0.007 0.000 1.222 139 D CA -0.354 53.636 54.000 -0.015 0.000 1.079 139 D CB 0.380 41.189 40.800 0.014 0.000 1.128 139 D HN 0.593 nan 8.370 nan 0.000 0.568 140 E N 0.041 120.253 120.200 0.021 0.000 2.204 140 E HA -0.201 4.045 4.350 -0.173 0.000 0.194 140 E C 1.314 177.937 176.600 0.038 0.000 0.989 140 E CA 0.820 57.240 56.400 0.033 0.000 0.824 140 E CB -0.349 29.379 29.700 0.046 0.000 0.756 140 E HN 0.474 nan 8.360 nan 0.000 0.477 141 R N 0.742 121.265 120.500 0.039 0.000 2.391 141 R HA 0.048 4.284 4.340 -0.173 0.000 0.249 141 R C -0.314 176.019 176.300 0.055 0.000 0.957 141 R CA 0.307 56.430 56.100 0.037 0.000 1.093 141 R CB 0.112 30.428 30.300 0.027 0.000 1.156 141 R HN -0.006 nan 8.270 nan 0.000 0.526 142 D N 0.771 121.220 120.400 0.081 0.000 2.945 142 D HA -0.160 4.376 4.640 -0.173 0.000 0.225 142 D C -0.914 175.513 176.300 0.212 0.000 1.158 142 D CA 0.866 54.962 54.000 0.159 0.000 0.805 142 D CB -0.988 39.916 40.800 0.174 0.000 1.098 142 D HN 0.285 nan 8.370 nan 0.000 0.426 143 N N 0.763 119.538 118.700 0.125 0.000 2.497 143 N HA 0.221 4.858 4.740 -0.173 0.000 0.271 143 N C 0.529 176.111 175.510 0.120 0.000 1.142 143 N CA -0.255 52.869 53.050 0.122 0.000 0.965 143 N CB 1.225 39.751 38.487 0.064 0.000 1.077 143 N HN 0.356 nan 8.380 nan 0.000 0.462 144 L N 2.287 123.602 121.223 0.154 0.000 2.380 144 L HA 0.211 4.447 4.340 -0.173 0.000 0.273 144 L C -0.362 176.532 176.870 0.041 0.000 1.138 144 L CA -0.092 54.788 54.840 0.066 0.000 0.832 144 L CB 0.314 42.426 42.059 0.089 0.000 1.124 144 L HN 0.236 nan 8.230 nan 0.000 0.454 145 K N 7.110 127.511 120.400 0.002 0.000 2.463 145 K HA 0.430 4.646 4.320 -0.173 0.000 0.255 145 K C -0.819 175.782 176.600 0.002 0.000 0.942 145 K CA -0.539 55.765 56.287 0.029 0.000 0.814 145 K CB 2.123 34.643 32.500 0.033 0.000 1.122 145 K HN 0.609 nan 8.250 nan 0.000 0.425 146 I N 1.839 122.428 120.570 0.031 0.000 2.588 146 I HA 0.001 4.067 4.170 -0.173 0.000 0.283 146 I C 0.818 176.959 176.117 0.039 0.000 1.119 146 I CA 0.359 61.638 61.300 -0.036 0.000 1.419 146 I CB 0.818 38.803 38.000 -0.026 0.000 1.394 146 I HN 0.554 nan 8.210 nan 0.000 0.562 147 S N 4.933 120.587 115.700 -0.077 0.000 2.569 147 S HA 0.463 4.830 4.470 -0.173 0.000 0.280 147 S C -0.862 173.707 174.600 -0.052 0.000 1.111 147 S CA -0.566 57.638 58.200 0.007 0.000 0.887 147 S CB 1.674 64.884 63.200 0.016 0.000 1.095 147 S HN 0.793 nan 8.310 nan 0.000 0.476 148 D N 1.227 121.622 120.400 -0.007 0.000 4.288 148 D HA -0.149 4.387 4.640 -0.173 0.000 0.248 148 D C -0.848 175.265 176.300 -0.311 0.000 1.054 148 D CA 0.365 54.334 54.000 -0.051 0.000 1.179 148 D CB -1.467 39.312 40.800 -0.035 0.000 0.859 148 D HN 0.494 nan 8.370 nan 0.000 0.402 149 F N 1.029 120.917 119.950 -0.104 0.000 2.660 149 F HA 0.357 4.781 4.527 -0.173 0.000 0.297 149 F C 2.285 177.979 175.800 -0.176 0.000 1.132 149 F CA 0.215 58.099 58.000 -0.194 0.000 1.372 149 F CB 0.515 39.446 39.000 -0.116 0.000 1.003 149 F HN 0.395 nan 8.300 nan 0.000 0.524 150 G N 0.291 109.061 108.800 -0.051 0.000 2.475 150 G HA2 -0.207 3.649 3.960 -0.173 0.000 0.220 150 G HA3 -0.207 3.649 3.960 -0.173 0.000 0.220 150 G C 1.463 176.322 174.900 -0.068 0.000 1.125 150 G CA 0.773 45.842 45.100 -0.051 0.000 0.755 150 G HN 0.423 nan 8.290 nan 0.000 0.565 151 L N 0.296 121.444 121.223 -0.126 0.000 2.640 151 L HA 0.408 4.644 4.340 -0.173 0.000 0.230 151 L C 1.578 178.398 176.870 -0.084 0.000 1.123 151 L CA -0.419 54.363 54.840 -0.097 0.000 0.900 151 L CB 0.138 42.138 42.059 -0.099 0.000 1.146 151 L HN 0.207 nan 8.230 nan 0.000 0.484 152 A N 0.008 122.775 122.820 -0.090 0.000 2.366 152 A HA 0.491 4.708 4.320 -0.173 0.000 0.249 152 A C 0.159 177.779 177.584 0.061 0.000 1.084 152 A CA 0.400 52.447 52.037 0.017 0.000 0.794 152 A CB 0.691 19.814 19.000 0.204 0.000 1.034 152 A HN 0.101 nan 8.150 nan 0.000 0.491 153 T N -0.272 114.347 114.554 0.107 0.000 2.821 153 T HA 0.461 4.707 4.350 -0.173 0.000 0.306 153 T C -1.166 173.624 174.700 0.149 0.000 1.313 153 T CA -0.392 61.763 62.100 0.091 0.000 1.012 153 T CB 1.143 70.050 68.868 0.064 0.000 1.298 153 T HN 0.641 nan 8.240 nan 0.000 0.502 154 V N 4.743 124.710 119.914 0.088 0.000 2.461 154 V HA 0.375 4.391 4.120 -0.173 0.000 0.275 154 V C 0.521 176.683 176.094 0.112 0.000 1.047 154 V CA 0.046 62.385 62.300 0.066 0.000 0.955 154 V CB 0.510 32.326 31.823 -0.012 0.000 0.988 154 V HN 0.861 nan 8.190 nan 0.000 0.471 155 F N 3.082 123.050 119.950 0.030 0.000 2.746 155 F HA 0.553 4.976 4.527 -0.174 0.000 0.320 155 F C 0.496 176.316 175.800 0.034 0.000 1.097 155 F CA -0.518 57.493 58.000 0.020 0.000 1.195 155 F CB 0.332 39.339 39.000 0.011 0.000 1.056 155 F HN 0.334 nan 8.300 nan 0.000 0.562 156 R N 0.880 121.038 120.500 -0.571 0.000 2.522 156 R HA 0.393 4.629 4.340 -0.173 0.000 0.283 156 R C -2.508 173.708 176.300 -0.141 0.000 1.074 156 R CA -0.553 55.332 56.100 -0.358 0.000 0.925 156 R CB 1.857 31.830 30.300 -0.546 0.000 1.205 156 R HN 0.258 nan 8.270 nan 0.000 0.436 157 Y N 3.434 123.634 120.300 -0.166 0.000 2.534 157 Y HA 0.232 4.678 4.550 -0.175 0.000 0.345 157 Y C -0.232 175.617 175.900 -0.084 0.000 1.031 157 Y CA -0.731 57.298 58.100 -0.119 0.000 1.022 157 Y CB 1.705 40.112 38.460 -0.089 0.000 1.292 157 Y HN 0.808 nan 8.280 nan 0.000 0.459 158 N N 4.301 122.729 118.700 -0.453 0.000 2.701 158 N HA -0.336 4.300 4.740 -0.173 0.000 0.250 158 N C -0.098 175.337 175.510 -0.125 0.000 1.046 158 N CA 1.600 54.491 53.050 -0.266 0.000 0.733 158 N CB -0.898 37.501 38.487 -0.147 0.000 0.973 158 N HN 0.830 nan 8.380 nan 0.000 0.541 159 N N -1.756 116.869 118.700 -0.127 0.000 2.800 159 N HA -0.215 4.421 4.740 -0.173 0.000 0.250 159 N C -1.056 174.433 175.510 -0.036 0.000 1.078 159 N CA 0.915 53.919 53.050 -0.078 0.000 0.804 159 N CB -0.236 38.212 38.487 -0.065 0.000 1.135 159 N HN 0.381 nan 8.380 nan 0.000 0.565 160 R N 1.546 122.036 120.500 -0.018 0.000 2.338 160 R HA 0.243 4.479 4.340 -0.173 0.000 0.317 160 R C 0.169 176.486 176.300 0.029 0.000 0.968 160 R CA -0.420 55.690 56.100 0.016 0.000 0.849 160 R CB 1.465 31.783 30.300 0.031 0.000 1.128 160 R HN 0.306 nan 8.270 nan 0.000 0.448 161 E N 1.619 121.855 120.200 0.059 0.000 2.331 161 E HA 0.391 4.638 4.350 -0.173 0.000 0.272 161 E C -0.617 176.044 176.600 0.102 0.000 1.036 161 E CA -0.384 56.085 56.400 0.116 0.000 0.864 161 E CB 0.753 30.572 29.700 0.198 0.000 1.035 161 E HN 0.583 nan 8.360 nan 0.000 0.408 162 R N 4.364 124.934 120.500 0.118 0.000 2.387 162 R HA 0.396 4.632 4.340 -0.173 0.000 0.314 162 R C -0.498 175.826 176.300 0.039 0.000 0.958 162 R CA -0.592 55.542 56.100 0.056 0.000 0.846 162 R CB 0.341 30.661 30.300 0.034 0.000 1.147 162 R HN 0.606 nan 8.270 nan 0.000 0.447 163 L N 2.369 123.556 121.223 -0.060 0.000 2.452 163 L HA 0.426 4.662 4.340 -0.173 0.000 0.267 163 L C 0.215 176.950 176.870 -0.225 0.000 1.188 163 L CA -0.330 54.402 54.840 -0.180 0.000 0.821 163 L CB 0.726 42.622 42.059 -0.273 0.000 1.102 163 L HN 0.564 nan 8.230 nan 0.000 0.470 164 L N 1.908 122.909 121.223 -0.369 0.000 2.360 164 L HA 0.331 4.567 4.340 -0.173 0.000 0.271 164 L C 0.292 176.661 176.870 -0.835 0.000 1.057 164 L CA -0.306 54.264 54.840 -0.450 0.000 0.803 164 L CB 1.241 43.140 42.059 -0.267 0.000 1.207 164 L HN 0.731 nan 8.230 nan 0.000 0.445 165 N N -1.183 117.210 118.700 -0.512 0.000 2.104 165 N HA 0.074 4.710 4.740 -0.173 0.000 0.227 165 N C -0.322 175.097 175.510 -0.151 0.000 1.321 165 N CA -0.422 52.376 53.050 -0.421 0.000 0.877 165 N CB 0.401 38.739 38.487 -0.249 0.000 1.117 165 N HN 0.336 nan 8.380 nan 0.000 0.486 166 K N 0.713 121.071 120.400 -0.070 0.000 2.270 166 K HA 0.261 4.477 4.320 -0.173 0.000 0.276 166 K C -0.452 176.239 176.600 0.152 0.000 1.023 166 K CA -0.095 56.212 56.287 0.032 0.000 0.955 166 K CB 1.201 33.709 32.500 0.014 0.000 0.975 166 K HN 0.108 nan 8.250 nan 0.000 0.471 167 M N 2.926 122.598 119.600 0.119 0.000 2.084 167 M HA 0.199 4.575 4.480 -0.173 0.000 0.351 167 M C -0.822 175.518 176.300 0.067 0.000 1.240 167 M CA -0.390 54.980 55.300 0.117 0.000 1.083 167 M CB 0.744 33.385 32.600 0.069 0.000 1.593 167 M HN 0.626 nan 8.290 nan 0.000 0.463 168 C N 2.134 121.472 119.300 0.063 0.000 2.994 168 C HA 0.985 5.341 4.460 -0.173 0.000 0.304 168 C C 0.526 175.536 174.990 0.033 0.000 1.273 168 C CA 0.023 59.066 59.018 0.042 0.000 1.537 168 C CB 1.607 29.375 27.740 0.046 0.000 2.001 168 C HN 1.083 nan 8.230 nan 0.000 0.471 169 G N 1.522 110.344 108.800 0.037 0.000 2.342 169 G HA2 0.215 4.071 3.960 -0.173 0.000 0.220 169 G HA3 0.215 4.071 3.960 -0.173 0.000 0.220 169 G C -0.943 174.000 174.900 0.072 0.000 1.243 169 G CA -0.124 45.011 45.100 0.057 0.000 1.083 169 G HN 0.821 nan 8.290 nan 0.000 0.500 170 T N 0.934 115.562 114.554 0.122 0.000 2.881 170 T HA 0.537 4.783 4.350 -0.173 0.000 0.290 170 T C 1.649 176.455 174.700 0.176 0.000 1.000 170 T CA -0.281 61.916 62.100 0.162 0.000 0.978 170 T CB 1.757 70.772 68.868 0.245 0.000 0.997 170 T HN 0.608 nan 8.240 nan 0.000 0.443 171 L N 3.256 124.543 121.223 0.107 0.000 2.013 171 L HA -0.084 4.152 4.340 -0.173 0.000 0.212 171 L C -0.674 176.240 176.870 0.073 0.000 1.073 171 L CA 1.796 56.675 54.840 0.064 0.000 0.753 171 L CB -0.922 41.159 42.059 0.036 0.000 0.890 171 L HN 0.490 nan 8.230 nan 0.000 0.432 172 P HA -0.143 nan 4.420 nan 0.000 0.223 172 P C 0.590 177.770 177.300 -0.199 0.000 1.151 172 P CA 1.333 64.362 63.100 -0.119 0.000 0.787 172 P CB 0.013 31.496 31.700 -0.362 0.000 0.788 173 Y N -2.158 118.237 120.300 0.157 0.000 2.458 173 Y HA 0.139 4.586 4.550 -0.172 0.000 0.256 173 Y C 0.937 176.997 175.900 0.265 0.000 1.159 173 Y CA -0.313 57.901 58.100 0.190 0.000 1.261 173 Y CB -0.152 38.365 38.460 0.095 0.000 1.119 173 Y HN -0.310 nan 8.280 nan 0.000 0.524 174 V N 1.087 121.156 119.914 0.258 0.000 2.607 174 V HA 0.534 4.550 4.120 -0.173 0.000 0.289 174 V C 0.553 176.488 176.094 -0.265 0.000 1.053 174 V CA -1.314 61.011 62.300 0.042 0.000 0.996 174 V CB 0.952 32.748 31.823 -0.044 0.000 0.995 174 V HN 0.253 nan 8.190 nan 0.000 0.476 175 A N 7.135 129.605 122.820 -0.583 0.000 2.386 175 A HA 0.464 4.680 4.320 -0.173 0.000 0.248 175 A C -0.991 176.010 177.584 -0.971 0.000 1.082 175 A CA -1.043 50.201 52.037 -1.323 0.000 0.789 175 A CB 0.023 18.540 19.000 -0.806 0.000 1.025 175 A HN 0.711 nan 8.150 nan 0.000 0.490 176 P HA -0.186 nan 4.420 nan 0.000 0.218 176 P C 1.019 178.059 177.300 -0.432 0.000 1.149 176 P CA 1.460 64.159 63.100 -0.669 0.000 0.817 176 P CB 0.062 31.416 31.700 -0.577 0.000 0.785 177 E N 0.539 120.487 120.200 -0.420 0.000 2.268 177 E HA -0.139 4.107 4.350 -0.173 0.000 0.195 177 E C 2.046 178.417 176.600 -0.380 0.000 0.995 177 E CA 0.577 56.806 56.400 -0.285 0.000 0.836 177 E CB -1.166 28.418 29.700 -0.194 0.000 0.763 177 E HN 0.283 nan 8.360 nan 0.000 0.491 178 L N 0.400 121.245 121.223 -0.630 0.000 2.376 178 L HA 0.023 4.260 4.340 -0.173 0.000 0.219 178 L C 2.213 178.915 176.870 -0.280 0.000 1.133 178 L CA 0.454 54.838 54.840 -0.760 0.000 0.816 178 L CB 0.067 41.654 42.059 -0.786 0.000 0.933 178 L HN 0.096 nan 8.230 nan 0.000 0.449 179 L N -0.833 120.245 121.223 -0.242 0.000 2.416 179 L HA -0.004 4.232 4.340 -0.173 0.000 0.216 179 L C 1.880 178.701 176.870 -0.083 0.000 1.098 179 L CA 0.516 55.271 54.840 -0.143 0.000 0.840 179 L CB -0.047 41.909 42.059 -0.171 0.000 0.981 179 L HN 0.276 nan 8.230 nan 0.000 0.462 180 K N -1.555 118.797 120.400 -0.080 0.000 2.402 180 K HA 0.254 4.470 4.320 -0.173 0.000 0.203 180 K C 0.235 176.836 176.600 0.002 0.000 1.077 180 K CA -0.407 55.857 56.287 -0.038 0.000 1.051 180 K CB 0.678 33.150 32.500 -0.048 0.000 0.907 180 K HN -0.057 nan 8.250 nan 0.000 0.554 181 R N 1.530 122.056 120.500 0.043 0.000 2.778 181 R HA 0.259 4.495 4.340 -0.173 0.000 0.277 181 R C 0.676 177.061 176.300 0.142 0.000 0.977 181 R CA -0.681 55.476 56.100 0.094 0.000 0.950 181 R CB 1.407 31.786 30.300 0.132 0.000 1.165 181 R HN 0.201 nan 8.270 nan 0.000 0.474 182 R N -0.023 120.510 120.500 0.056 0.000 2.127 182 R HA 0.134 4.370 4.340 -0.173 0.000 0.217 182 R C -0.209 176.025 176.300 -0.112 0.000 1.074 182 R CA 0.984 57.084 56.100 -0.001 0.000 0.991 182 R CB 0.487 30.771 30.300 -0.027 0.000 0.895 182 R HN 0.575 nan 8.270 nan 0.000 0.450 183 E N -0.243 119.873 120.200 -0.139 0.000 2.369 183 E HA 0.439 4.685 4.350 -0.173 0.000 0.270 183 E C -1.435 175.010 176.600 -0.259 0.000 0.909 183 E CA -1.094 55.077 56.400 -0.382 0.000 0.775 183 E CB 2.071 31.604 29.700 -0.279 0.000 1.270 183 E HN 0.146 nan 8.360 nan 0.000 0.445 184 F N -2.150 117.709 119.950 -0.151 0.000 2.719 184 F HA 0.383 4.806 4.527 -0.174 0.000 0.309 184 F C -0.677 174.998 175.800 -0.209 0.000 1.138 184 F CA -1.240 56.661 58.000 -0.166 0.000 0.943 184 F CB 0.640 39.584 39.000 -0.093 0.000 1.304 184 F HN 0.292 nan 8.300 nan 0.000 0.445 185 H N 1.193 120.365 119.070 0.171 0.000 2.683 185 H HA 0.450 4.902 4.556 -0.173 0.000 0.339 185 H C 0.739 176.090 175.328 0.038 0.000 1.081 185 H CA 0.585 56.666 56.048 0.055 0.000 1.432 185 H CB 1.932 31.703 29.762 0.016 0.000 1.462 185 H HN 0.949 nan 8.280 nan 0.000 0.557 186 A N 3.682 126.489 122.820 -0.022 0.000 1.898 186 A HA -0.149 4.067 4.320 -0.173 0.000 0.216 186 A C 2.173 179.544 177.584 -0.354 0.000 1.181 186 A CA 1.374 53.281 52.037 -0.218 0.000 0.620 186 A CB -0.239 18.456 19.000 -0.510 0.000 0.819 186 A HN 0.802 nan 8.150 nan 0.000 0.442 187 E N -0.560 119.323 120.200 -0.530 0.000 2.051 187 E HA -0.140 4.106 4.350 -0.173 0.000 0.192 187 E C -0.695 175.845 176.600 -0.100 0.000 0.991 187 E CA 1.508 57.590 56.400 -0.529 0.000 0.799 187 E CB -0.709 28.706 29.700 -0.475 0.000 0.748 187 E HN 0.464 nan 8.360 nan 0.000 0.449 188 P HA -0.079 nan 4.420 nan 0.000 0.226 188 P C 1.173 178.548 177.300 0.125 0.000 1.153 188 P CA 0.698 63.850 63.100 0.088 0.000 0.777 188 P CB 0.200 31.955 31.700 0.091 0.000 0.794 189 V N 0.426 120.374 119.914 0.057 0.000 2.307 189 V HA -0.218 3.798 4.120 -0.173 0.000 0.245 189 V C 1.924 178.107 176.094 0.148 0.000 1.045 189 V CA 2.072 64.398 62.300 0.043 0.000 1.024 189 V CB -1.142 30.657 31.823 -0.040 0.000 0.651 189 V HN 0.096 nan 8.190 nan 0.000 0.449 190 D N -0.115 120.373 120.400 0.147 0.000 2.218 190 D HA -0.117 4.419 4.640 -0.173 0.000 0.204 190 D C 2.089 178.510 176.300 0.202 0.000 0.976 190 D CA 0.994 55.111 54.000 0.194 0.000 0.853 190 D CB -0.109 40.871 40.800 0.300 0.000 0.939 190 D HN 0.313 nan 8.370 nan 0.000 0.481 191 V N 0.486 120.538 119.914 0.228 0.000 2.379 191 V HA -0.148 3.868 4.120 -0.173 0.000 0.245 191 V C 2.132 178.382 176.094 0.259 0.000 1.044 191 V CA 0.976 63.407 62.300 0.218 0.000 1.036 191 V CB -0.327 31.620 31.823 0.207 0.000 0.664 191 V HN 0.387 nan 8.190 nan 0.000 0.453 192 W N 1.697 123.064 121.300 0.113 0.000 2.338 192 W HA -0.246 4.309 4.660 -0.174 0.000 0.304 192 W C 2.692 179.292 176.519 0.135 0.000 1.212 192 W CA 2.510 59.930 57.345 0.124 0.000 1.264 192 W CB -0.543 28.974 29.460 0.096 0.000 1.142 192 W HN 0.505 nan 8.180 nan 0.000 0.512 193 S N -0.087 115.859 115.700 0.411 0.000 2.402 193 S HA -0.205 4.161 4.470 -0.173 0.000 0.229 193 S C 1.990 176.691 174.600 0.168 0.000 1.021 193 S CA 1.476 59.863 58.200 0.312 0.000 0.974 193 S CB -1.264 62.088 63.200 0.252 0.000 0.800 193 S HN 0.254 nan 8.310 nan 0.000 0.484 194 C N 1.882 121.268 119.300 0.144 0.000 2.435 194 C HA 0.158 4.514 4.460 -0.173 0.000 0.279 194 C C 3.019 178.150 174.990 0.235 0.000 1.321 194 C CA 0.389 59.507 59.018 0.166 0.000 1.752 194 C CB -1.853 25.973 27.740 0.142 0.000 1.959 194 C HN 0.781 nan 8.230 nan 0.000 0.500 195 G N 0.498 109.365 108.800 0.112 0.000 2.422 195 G HA2 -0.094 3.762 3.960 -0.173 0.000 0.218 195 G HA3 -0.094 3.762 3.960 -0.173 0.000 0.218 195 G C 1.399 176.196 174.900 -0.172 0.000 1.140 195 G CA 0.532 45.602 45.100 -0.051 0.000 0.775 195 G HN 0.377 nan 8.290 nan 0.000 0.545 196 I N 0.910 121.385 120.570 -0.158 0.000 2.252 196 I HA -0.075 3.992 4.170 -0.173 0.000 0.245 196 I C 2.911 178.988 176.117 -0.067 0.000 1.102 196 I CA 0.642 61.839 61.300 -0.172 0.000 1.385 196 I CB -1.013 36.965 38.000 -0.036 0.000 1.064 196 I HN 0.023 nan 8.210 nan 0.000 0.414 197 V N 0.895 120.840 119.914 0.051 0.000 2.343 197 V HA -0.240 3.776 4.120 -0.173 0.000 0.247 197 V C 2.519 178.587 176.094 -0.043 0.000 1.051 197 V CA 1.326 63.626 62.300 0.000 0.000 1.036 197 V CB -0.586 31.224 31.823 -0.023 0.000 0.654 197 V HN 0.322 nan 8.190 nan 0.000 0.451 198 L N -0.047 121.163 121.223 -0.021 0.000 2.093 198 L HA -0.121 4.115 4.340 -0.173 0.000 0.208 198 L C 2.380 179.121 176.870 -0.215 0.000 1.085 198 L CA 2.326 57.091 54.840 -0.125 0.000 0.755 198 L CB -1.006 40.857 42.059 -0.326 0.000 0.904 198 L HN 0.324 nan 8.230 nan 0.000 0.435 199 T N -0.196 114.211 114.554 -0.245 0.000 2.788 199 T HA -0.105 4.141 4.350 -0.173 0.000 0.268 199 T C 1.869 176.390 174.700 -0.299 0.000 1.044 199 T CA 1.227 63.133 62.100 -0.323 0.000 1.139 199 T CB -0.389 68.212 68.868 -0.446 0.000 0.867 199 T HN 0.529 nan 8.240 nan 0.000 0.454 200 A N 1.103 123.786 122.820 -0.228 0.000 1.929 200 A HA 0.125 4.341 4.320 -0.173 0.000 0.216 200 A C 2.259 179.769 177.584 -0.123 0.000 1.176 200 A CA 0.950 52.886 52.037 -0.169 0.000 0.628 200 A CB -0.529 18.389 19.000 -0.137 0.000 0.816 200 A HN 0.422 nan 8.150 nan 0.000 0.444 201 M N -0.691 118.841 119.600 -0.113 0.000 2.374 201 M HA 0.032 4.408 4.480 -0.173 0.000 0.264 201 M C 1.178 177.449 176.300 -0.049 0.000 1.067 201 M CA 1.048 56.318 55.300 -0.049 0.000 1.103 201 M CB -0.149 32.460 32.600 0.014 0.000 1.402 201 M HN 0.346 nan 8.290 nan 0.000 0.444 202 L N -1.821 119.333 121.223 -0.114 0.000 2.664 202 L HA 0.258 4.494 4.340 -0.173 0.000 0.233 202 L C 1.602 178.391 176.870 -0.135 0.000 1.113 202 L CA -0.063 54.704 54.840 -0.123 0.000 0.896 202 L CB 0.055 41.999 42.059 -0.192 0.000 1.163 202 L HN 0.148 nan 8.230 nan 0.000 0.497 203 A N -1.180 121.545 122.820 -0.158 0.000 2.664 203 A HA 0.502 4.718 4.320 -0.173 0.000 0.222 203 A C 1.512 179.011 177.584 -0.142 0.000 1.320 203 A CA 0.598 52.529 52.037 -0.177 0.000 1.029 203 A CB 0.461 19.291 19.000 -0.285 0.000 1.318 203 A HN 0.312 nan 8.150 nan 0.000 0.589 204 G N 0.399 109.139 108.800 -0.100 0.000 2.184 204 G HA2 -0.292 3.564 3.960 -0.173 0.000 0.264 204 G HA3 -0.292 3.564 3.960 -0.173 0.000 0.264 204 G C 0.038 174.908 174.900 -0.049 0.000 0.975 204 G CA 1.001 46.077 45.100 -0.041 0.000 0.642 204 G HN 1.233 nan 8.290 nan 0.000 0.536 205 E N -0.502 119.617 120.200 -0.135 0.000 2.359 205 E HA 0.775 5.021 4.350 -0.173 0.000 0.266 205 E C -0.386 176.059 176.600 -0.258 0.000 0.920 205 E CA -1.418 54.882 56.400 -0.166 0.000 0.788 205 E CB 1.425 31.002 29.700 -0.204 0.000 1.279 205 E HN 0.214 nan 8.360 nan 0.000 0.438 206 L N 1.547 122.610 121.223 -0.266 0.000 2.325 206 L HA 0.328 4.564 4.340 -0.173 0.000 0.279 206 L C -1.496 175.060 176.870 -0.524 0.000 1.054 206 L CA -1.840 52.751 54.840 -0.415 0.000 0.804 206 L CB 1.311 43.155 42.059 -0.359 0.000 1.200 206 L HN 0.598 nan 8.230 nan 0.000 0.436 207 P HA -0.029 nan 4.420 nan 0.000 0.221 207 P C -0.842 176.210 177.300 -0.412 0.000 1.155 207 P CA 0.921 63.498 63.100 -0.872 0.000 0.812 207 P CB 0.199 31.003 31.700 -1.494 0.000 0.801 208 W N -2.058 119.195 121.300 -0.078 0.000 3.074 208 W HA 0.442 4.998 4.660 -0.174 0.000 0.332 208 W C 0.115 176.592 176.519 -0.070 0.000 1.253 208 W CA -0.800 56.532 57.345 -0.022 0.000 1.180 208 W CB -0.394 29.105 29.460 0.063 0.000 1.445 208 W HN -0.432 nan 8.180 nan 0.000 0.573 209 D N 0.395 120.938 120.400 0.237 0.000 2.183 209 D HA -0.061 4.475 4.640 -0.173 0.000 0.203 209 D C 0.313 176.696 176.300 0.139 0.000 0.969 209 D CA 1.430 55.501 54.000 0.118 0.000 0.842 209 D CB 0.368 41.214 40.800 0.076 0.000 0.957 209 D HN 0.561 nan 8.370 nan 0.000 0.484 210 Q N -1.400 118.507 119.800 0.178 0.000 2.647 210 Q HA 0.331 4.567 4.340 -0.173 0.000 0.283 210 Q C -3.026 172.818 176.000 -0.260 0.000 0.943 210 Q CA -1.491 54.336 55.803 0.039 0.000 0.813 210 Q CB 2.000 30.718 28.738 -0.034 0.000 1.477 210 Q HN -0.250 nan 8.270 nan 0.000 0.393 211 P HA 0.043 nan 4.420 nan 0.000 0.214 211 P C -0.748 175.982 177.300 -0.950 0.000 1.807 211 P CA 0.149 62.436 63.100 -1.355 0.000 0.921 211 P CB -0.074 30.946 31.700 -1.133 0.000 1.835 212 S N -1.104 114.329 115.700 -0.446 0.000 2.578 212 S HA 0.369 4.735 4.470 -0.173 0.000 0.301 212 S C 0.682 175.309 174.600 0.045 0.000 1.091 212 S CA -0.651 57.457 58.200 -0.153 0.000 1.032 212 S CB 1.544 64.682 63.200 -0.103 0.000 1.064 212 S HN -0.110 nan 8.310 nan 0.000 0.508 213 D N 1.397 121.841 120.400 0.073 0.000 2.348 213 D HA -0.028 4.508 4.640 -0.173 0.000 0.216 213 D C 1.649 177.982 176.300 0.056 0.000 0.970 213 D CA 1.098 55.152 54.000 0.089 0.000 0.889 213 D CB -0.135 40.694 40.800 0.048 0.000 0.912 213 D HN 0.703 nan 8.370 nan 0.000 0.524 214 S N -0.834 114.889 115.700 0.038 0.000 2.607 214 S HA -0.030 4.336 4.470 -0.173 0.000 0.224 214 S C 1.071 175.702 174.600 0.051 0.000 0.969 214 S CA -0.456 57.764 58.200 0.034 0.000 0.927 214 S CB -0.327 62.884 63.200 0.019 0.000 0.772 214 S HN 0.166 nan 8.310 nan 0.000 0.533 215 C N 2.799 122.144 119.300 0.075 0.000 2.223 215 C HA 0.463 4.819 4.460 -0.173 0.000 0.324 215 C C 1.766 176.842 174.990 0.143 0.000 1.196 215 C CA -0.613 58.470 59.018 0.108 0.000 1.628 215 C CB 0.072 27.878 27.740 0.112 0.000 2.229 215 C HN 0.595 nan 8.230 nan 0.000 0.486 216 Q N 2.771 122.645 119.800 0.123 0.000 2.133 216 Q HA -0.204 4.032 4.340 -0.173 0.000 0.208 216 Q C 1.671 177.776 176.000 0.176 0.000 0.991 216 Q CA 2.330 58.205 55.803 0.121 0.000 0.867 216 Q CB 0.054 28.853 28.738 0.101 0.000 0.911 216 Q HN 0.876 nan 8.270 nan 0.000 0.417 217 E N -1.526 118.820 120.200 0.244 0.000 2.106 217 E HA -0.137 4.109 4.350 -0.173 0.000 0.192 217 E C 1.495 178.420 176.600 0.541 0.000 0.984 217 E CA 1.092 57.712 56.400 0.367 0.000 0.806 217 E CB -0.378 29.552 29.700 0.383 0.000 0.750 217 E HN 0.476 nan 8.360 nan 0.000 0.458 218 Y N 0.484 120.939 120.300 0.257 0.000 2.395 218 Y HA -0.027 4.419 4.550 -0.173 0.000 0.293 218 Y C 2.111 178.053 175.900 0.070 0.000 1.123 218 Y CA 0.949 59.036 58.100 -0.020 0.000 1.227 218 Y CB -0.134 38.044 38.460 -0.469 0.000 1.012 218 Y HN -0.076 nan 8.280 nan 0.000 0.552 219 S N 0.116 115.837 115.700 0.035 0.000 2.368 219 S HA -0.160 4.206 4.470 -0.173 0.000 0.224 219 S C 1.515 176.100 174.600 -0.024 0.000 1.029 219 S CA 1.395 59.560 58.200 -0.058 0.000 0.988 219 S CB -0.267 62.940 63.200 0.011 0.000 0.838 219 S HN 0.529 nan 8.310 nan 0.000 0.462 220 D N 0.387 120.842 120.400 0.092 0.000 2.144 220 D HA -0.109 4.427 4.640 -0.173 0.000 0.199 220 D C 1.515 177.866 176.300 0.085 0.000 0.984 220 D CA 0.637 54.693 54.000 0.092 0.000 0.834 220 D CB -0.291 40.601 40.800 0.154 0.000 0.955 220 D HN 0.557 nan 8.370 nan 0.000 0.465 221 W N 2.003 123.296 121.300 -0.013 0.000 2.381 221 W HA -0.137 4.420 4.660 -0.172 0.000 0.301 221 W C 1.501 177.883 176.519 -0.229 0.000 1.205 221 W CA 0.835 58.101 57.345 -0.132 0.000 1.285 221 W CB -0.040 29.478 29.460 0.097 0.000 1.133 221 W HN -0.070 nan 8.180 nan 0.000 0.521 222 K N 0.405 120.607 120.400 -0.330 0.000 2.360 222 K HA -0.159 4.057 4.320 -0.173 0.000 0.201 222 K C 1.360 177.757 176.600 -0.339 0.000 1.046 222 K CA 1.348 57.368 56.287 -0.445 0.000 0.945 222 K CB -0.149 32.095 32.500 -0.427 0.000 0.750 222 K HN 0.263 nan 8.250 nan 0.000 0.464 223 E N 0.202 120.250 120.200 -0.252 0.000 2.476 223 E HA 0.051 4.298 4.350 -0.173 0.000 0.196 223 E C -0.472 176.014 176.600 -0.190 0.000 1.029 223 E CA -0.090 56.204 56.400 -0.177 0.000 0.896 223 E CB 0.581 30.225 29.700 -0.093 0.000 1.012 223 E HN 0.056 nan 8.360 nan 0.000 0.475 224 K N 0.422 120.636 120.400 -0.310 0.000 3.281 224 K HA -0.186 4.030 4.320 -0.173 0.000 0.295 224 K C -0.622 175.876 176.600 -0.171 0.000 1.233 224 K CA 0.696 56.809 56.287 -0.290 0.000 0.866 224 K CB -1.909 30.458 32.500 -0.222 0.000 1.265 224 K HN 0.208 nan 8.250 nan 0.000 0.482 225 K N 1.715 122.006 120.400 -0.183 0.000 2.278 225 K HA 0.063 4.279 4.320 -0.173 0.000 0.237 225 K C 1.077 177.457 176.600 -0.367 0.000 1.229 225 K CA 0.436 56.507 56.287 -0.360 0.000 1.155 225 K CB -0.178 32.087 32.500 -0.391 0.000 1.590 225 K HN 0.258 nan 8.250 nan 0.000 0.290 226 T N -2.191 112.270 114.554 -0.156 0.000 3.278 226 T HA -0.001 4.245 4.350 -0.173 0.000 0.251 226 T C 0.939 175.722 174.700 0.139 0.000 1.039 226 T CA -0.307 61.844 62.100 0.086 0.000 0.935 226 T CB -0.446 68.504 68.868 0.137 0.000 1.034 226 T HN 0.506 nan 8.240 nan 0.000 0.575 227 Y N 0.201 120.608 120.300 0.178 0.000 2.457 227 Y HA 0.620 5.066 4.550 -0.173 0.000 0.263 227 Y C 0.173 176.151 175.900 0.130 0.000 1.164 227 Y CA -1.665 56.512 58.100 0.129 0.000 1.274 227 Y CB -0.554 37.955 38.460 0.083 0.000 1.097 227 Y HN 0.164 nan 8.280 nan 0.000 0.523 228 L N 0.676 121.878 121.223 -0.034 0.000 2.331 228 L HA 0.426 4.662 4.340 -0.173 0.000 0.268 228 L C -0.117 176.784 176.870 0.052 0.000 1.015 228 L CA -1.284 53.591 54.840 0.057 0.000 0.807 228 L CB 0.602 42.660 42.059 -0.002 0.000 1.293 228 L HN -0.019 nan 8.230 nan 0.000 0.451 229 N N 1.562 120.234 118.700 -0.048 0.000 2.530 229 N HA 0.200 4.836 4.740 -0.173 0.000 0.277 229 N C -1.887 173.345 175.510 -0.463 0.000 1.168 229 N CA -1.219 51.696 53.050 -0.225 0.000 0.979 229 N CB 0.950 39.330 38.487 -0.178 0.000 1.141 229 N HN 0.420 nan 8.380 nan 0.000 0.459 230 P HA 0.113 nan 4.420 nan 0.000 0.255 230 P C 0.319 177.216 177.300 -0.672 0.000 1.248 230 P CA 0.323 62.934 63.100 -0.815 0.000 0.807 230 P CB -0.041 31.075 31.700 -0.973 0.000 1.150 231 W N 0.736 121.977 121.300 -0.098 0.000 2.678 231 W HA 0.215 4.771 4.660 -0.173 0.000 0.256 231 W C 2.236 178.737 176.519 -0.030 0.000 1.280 231 W CA 0.074 57.380 57.345 -0.065 0.000 1.345 231 W CB -0.596 28.882 29.460 0.030 0.000 1.118 231 W HN -0.068 nan 8.180 nan 0.000 0.629 232 K N 1.711 122.176 120.400 0.108 0.000 2.217 232 K HA -0.114 4.102 4.320 -0.173 0.000 0.202 232 K C 1.354 177.973 176.600 0.032 0.000 1.051 232 K CA 1.047 57.388 56.287 0.090 0.000 0.952 232 K CB -0.065 32.483 32.500 0.080 0.000 0.736 232 K HN 0.109 nan 8.250 nan 0.000 0.453 233 K N 0.300 120.682 120.400 -0.029 0.000 2.444 233 K HA 0.165 4.381 4.320 -0.173 0.000 0.193 233 K C 0.187 176.754 176.600 -0.056 0.000 1.024 233 K CA 0.141 56.397 56.287 -0.051 0.000 1.077 233 K CB 0.445 32.889 32.500 -0.094 0.000 0.833 233 K HN 0.146 nan 8.250 nan 0.000 0.517 234 I N 1.139 121.685 120.570 -0.039 0.000 2.460 234 I HA 0.098 4.164 4.170 -0.173 0.000 0.298 234 I C -0.123 175.970 176.117 -0.040 0.000 0.989 234 I CA -1.025 60.235 61.300 -0.067 0.000 1.173 234 I CB 1.566 39.521 38.000 -0.076 0.000 1.338 234 I HN -0.044 nan 8.210 nan 0.000 0.456 235 D N 2.516 122.868 120.400 -0.079 0.000 2.362 235 D HA 0.025 4.561 4.640 -0.173 0.000 0.242 235 D C 1.334 177.607 176.300 -0.044 0.000 1.132 235 D CA 0.066 54.041 54.000 -0.041 0.000 0.907 235 D CB 1.205 41.991 40.800 -0.023 0.000 1.195 235 D HN 0.577 nan 8.370 nan 0.000 0.429 236 S N 2.134 117.840 115.700 0.010 0.000 2.402 236 S HA -0.260 4.106 4.470 -0.173 0.000 0.233 236 S C 1.882 176.496 174.600 0.023 0.000 1.030 236 S CA 1.044 59.264 58.200 0.034 0.000 1.003 236 S CB -0.502 62.727 63.200 0.049 0.000 0.813 236 S HN 0.520 nan 8.310 nan 0.000 0.477 237 A N 2.768 125.597 122.820 0.015 0.000 1.874 237 A HA 0.215 4.431 4.320 -0.173 0.000 0.214 237 A C 0.102 177.633 177.584 -0.087 0.000 1.189 237 A CA 0.984 53.061 52.037 0.066 0.000 0.615 237 A CB -1.480 17.653 19.000 0.221 0.000 0.830 237 A HN 0.570 nan 8.150 nan 0.000 0.443 238 P HA -0.044 nan 4.420 nan 0.000 0.222 238 P C 1.446 178.487 177.300 -0.432 0.000 1.153 238 P CA 0.424 62.955 63.100 -0.949 0.000 0.798 238 P CB 0.008 30.851 31.700 -1.429 0.000 0.796 239 L N -0.173 120.927 121.223 -0.205 0.000 2.156 239 L HA 0.087 4.323 4.340 -0.173 0.000 0.208 239 L C 2.215 179.139 176.870 0.090 0.000 1.095 239 L CA 1.470 56.284 54.840 -0.044 0.000 0.770 239 L CB -1.443 40.648 42.059 0.053 0.000 0.914 239 L HN -0.131 nan 8.230 nan 0.000 0.439 240 A N -0.664 122.228 122.820 0.119 0.000 1.972 240 A HA -0.189 4.027 4.320 -0.173 0.000 0.219 240 A C 2.189 179.860 177.584 0.145 0.000 1.169 240 A CA 1.827 53.972 52.037 0.180 0.000 0.635 240 A CB -0.865 18.201 19.000 0.110 0.000 0.810 240 A HN 0.465 nan 8.150 nan 0.000 0.446 241 L N -0.462 120.804 121.223 0.070 0.000 2.109 241 L HA 0.003 4.239 4.340 -0.173 0.000 0.207 241 L C 2.124 179.017 176.870 0.038 0.000 1.086 241 L CA 1.461 56.345 54.840 0.073 0.000 0.760 241 L CB -0.423 41.685 42.059 0.081 0.000 0.910 241 L HN 0.373 nan 8.230 nan 0.000 0.437 242 L N -1.291 119.911 121.223 -0.035 0.000 2.093 242 L HA -0.182 4.054 4.340 -0.173 0.000 0.208 242 L C 2.574 179.499 176.870 0.093 0.000 1.085 242 L CA 0.762 55.565 54.840 -0.063 0.000 0.755 242 L CB -0.936 41.027 42.059 -0.160 0.000 0.904 242 L HN 0.374 nan 8.230 nan 0.000 0.435 243 H N 0.720 119.899 119.070 0.181 0.000 2.457 243 H HA -0.133 4.319 4.556 -0.173 0.000 0.297 243 H C 1.994 177.379 175.328 0.095 0.000 1.092 243 H CA 1.275 57.399 56.048 0.126 0.000 1.309 243 H CB 0.177 29.914 29.762 -0.041 0.000 1.382 243 H HN 0.389 nan 8.280 nan 0.000 0.535 244 K N -0.249 120.269 120.400 0.197 0.000 2.262 244 K HA 0.083 4.299 4.320 -0.173 0.000 0.200 244 K C 2.114 178.802 176.600 0.147 0.000 1.049 244 K CA 0.317 56.693 56.287 0.148 0.000 0.979 244 K CB 0.641 33.215 32.500 0.123 0.000 0.773 244 K HN 0.174 nan 8.250 nan 0.000 0.474 245 I N 0.977 121.620 120.570 0.122 0.000 2.429 245 I HA -0.115 3.951 4.170 -0.173 0.000 0.247 245 I C 0.964 177.115 176.117 0.057 0.000 1.099 245 I CA 0.662 62.019 61.300 0.095 0.000 1.422 245 I CB 0.125 38.149 38.000 0.039 0.000 1.112 245 I HN -0.014 nan 8.210 nan 0.000 0.430 246 L N 2.436 123.642 121.223 -0.027 0.000 2.672 246 L HA 0.169 4.405 4.340 -0.173 0.000 0.238 246 L C -0.530 176.600 176.870 0.433 0.000 1.392 246 L CA -0.210 54.532 54.840 -0.163 0.000 1.238 246 L CB -0.437 41.440 42.059 -0.303 0.000 1.548 246 L HN -0.032 nan 8.230 nan 0.000 0.423 247 V N 0.866 121.064 119.914 0.475 0.000 2.347 247 V HA 0.045 4.061 4.120 -0.173 0.000 0.280 247 V C 1.257 177.653 176.094 0.503 0.000 1.021 247 V CA -0.310 62.238 62.300 0.413 0.000 0.847 247 V CB 1.854 33.829 31.823 0.253 0.000 0.990 247 V HN 0.577 nan 8.190 nan 0.000 0.444 248 E N 4.841 125.280 120.200 0.400 0.000 2.118 248 E HA -0.199 4.047 4.350 -0.173 0.000 0.195 248 E C 1.150 177.825 176.600 0.124 0.000 0.992 248 E CA 0.972 57.532 56.400 0.267 0.000 0.804 248 E CB 0.093 29.913 29.700 0.199 0.000 0.741 248 E HN 0.692 nan 8.360 nan 0.000 0.458 249 N N 1.195 119.967 118.700 0.119 0.000 2.399 249 N HA 0.015 4.651 4.740 -0.173 0.000 0.259 249 N C -1.860 173.713 175.510 0.105 0.000 1.160 249 N CA -1.876 51.224 53.050 0.083 0.000 0.946 249 N CB 1.273 39.800 38.487 0.066 0.000 1.156 249 N HN 0.051 nan 8.380 nan 0.000 0.489 250 P HA -0.089 nan 4.420 nan 0.000 0.223 250 P C 0.533 177.890 177.300 0.096 0.000 1.144 250 P CA 0.987 64.149 63.100 0.103 0.000 0.783 250 P CB 0.405 32.158 31.700 0.089 0.000 0.771 251 S N -0.433 115.317 115.700 0.083 0.000 2.458 251 S HA 0.164 4.530 4.470 -0.173 0.000 0.223 251 S C 2.047 176.679 174.600 0.054 0.000 1.019 251 S CA 0.727 58.962 58.200 0.058 0.000 0.937 251 S CB -0.297 62.937 63.200 0.057 0.000 0.788 251 S HN 0.201 nan 8.310 nan 0.000 0.511 252 A N 1.260 124.122 122.820 0.069 0.000 2.147 252 A HA 0.246 4.462 4.320 -0.173 0.000 0.211 252 A C 1.111 178.749 177.584 0.090 0.000 1.160 252 A CA -0.147 51.930 52.037 0.067 0.000 0.781 252 A CB -0.160 18.877 19.000 0.062 0.000 0.842 252 A HN 0.349 nan 8.150 nan 0.000 0.475 253 R N 0.435 121.008 120.500 0.120 0.000 2.638 253 R HA 0.147 4.383 4.340 -0.173 0.000 0.268 253 R C 0.070 176.442 176.300 0.120 0.000 1.006 253 R CA -0.039 56.154 56.100 0.155 0.000 1.088 253 R CB 0.041 30.463 30.300 0.204 0.000 0.950 253 R HN 0.462 nan 8.270 nan 0.000 0.419 254 I N 3.329 123.974 120.570 0.124 0.000 2.872 254 I HA -0.055 4.011 4.170 -0.173 0.000 0.291 254 I C 0.394 176.569 176.117 0.097 0.000 1.216 254 I CA 0.554 61.914 61.300 0.100 0.000 1.424 254 I CB 0.752 38.814 38.000 0.105 0.000 1.351 254 I HN 0.834 nan 8.210 nan 0.000 0.592 255 T N 4.339 118.936 114.554 0.071 0.000 2.927 255 T HA 0.379 4.625 4.350 -0.173 0.000 0.281 255 T C 1.369 176.101 174.700 0.054 0.000 0.998 255 T CA -0.719 61.420 62.100 0.066 0.000 1.019 255 T CB 1.371 70.268 68.868 0.047 0.000 1.061 255 T HN 0.538 nan 8.240 nan 0.000 0.518 256 I N 0.894 121.497 120.570 0.056 0.000 2.226 256 I HA -0.051 4.016 4.170 -0.173 0.000 0.245 256 I C -0.704 175.399 176.117 -0.023 0.000 1.100 256 I CA 0.978 62.289 61.300 0.019 0.000 1.374 256 I CB -1.359 36.661 38.000 0.034 0.000 1.057 256 I HN 0.516 nan 8.210 nan 0.000 0.413 257 P HA -0.123 nan 4.420 nan 0.000 0.220 257 P C 0.876 178.161 177.300 -0.024 0.000 1.148 257 P CA 1.375 64.469 63.100 -0.011 0.000 0.803 257 P CB -0.010 31.698 31.700 0.013 0.000 0.782 258 D N -1.559 118.836 120.400 -0.009 0.000 2.333 258 D HA 0.057 4.593 4.640 -0.173 0.000 0.208 258 D C 1.879 178.169 176.300 -0.016 0.000 0.984 258 D CA 0.382 54.382 54.000 0.000 0.000 0.873 258 D CB -0.350 40.465 40.800 0.026 0.000 0.935 258 D HN 0.169 nan 8.370 nan 0.000 0.521 259 I N 0.740 121.280 120.570 -0.050 0.000 2.252 259 I HA -0.212 3.854 4.170 -0.173 0.000 0.245 259 I C 1.967 177.865 176.117 -0.365 0.000 1.102 259 I CA 1.072 62.317 61.300 -0.091 0.000 1.385 259 I CB 0.066 38.034 38.000 -0.053 0.000 1.064 259 I HN -0.166 nan 8.210 nan 0.000 0.414 260 K N 0.625 120.750 120.400 -0.458 0.000 2.519 260 K HA -0.117 4.099 4.320 -0.173 0.000 0.196 260 K C 1.359 177.890 176.600 -0.115 0.000 1.041 260 K CA 0.854 56.832 56.287 -0.516 0.000 0.954 260 K CB 0.090 32.460 32.500 -0.216 0.000 0.774 260 K HN 0.325 nan 8.250 nan 0.000 0.480 261 K N 0.248 120.618 120.400 -0.049 0.000 2.373 261 K HA 0.026 4.242 4.320 -0.173 0.000 0.200 261 K C -0.095 176.559 176.600 0.090 0.000 1.054 261 K CA -0.117 56.195 56.287 0.042 0.000 1.065 261 K CB 0.398 32.916 32.500 0.030 0.000 0.886 261 K HN 0.109 nan 8.250 nan 0.000 0.546 262 D N 1.546 122.009 120.400 0.105 0.000 2.419 262 D HA -0.062 4.474 4.640 -0.173 0.000 0.236 262 D C 1.205 177.648 176.300 0.238 0.000 1.165 262 D CA 0.139 54.247 54.000 0.180 0.000 0.882 262 D CB 0.990 41.927 40.800 0.228 0.000 1.201 262 D HN -0.053 nan 8.370 nan 0.000 0.443 263 R N 2.352 122.984 120.500 0.219 0.000 2.073 263 R HA -0.090 4.146 4.340 -0.173 0.000 0.229 263 R C 1.751 178.200 176.300 0.248 0.000 1.120 263 R CA 0.993 57.213 56.100 0.200 0.000 0.967 263 R CB -0.330 30.066 30.300 0.161 0.000 0.862 263 R HN 0.781 nan 8.270 nan 0.000 0.436 264 W N 0.172 121.550 121.300 0.129 0.000 2.436 264 W HA -0.180 4.376 4.660 -0.174 0.000 0.284 264 W C 1.612 178.229 176.519 0.162 0.000 1.225 264 W CA 1.046 58.454 57.345 0.105 0.000 1.271 264 W CB -0.352 29.145 29.460 0.061 0.000 1.114 264 W HN 0.143 nan 8.180 nan 0.000 0.559 265 Y N 1.276 121.664 120.300 0.146 0.000 2.274 265 Y HA -0.168 4.277 4.550 -0.174 0.000 0.290 265 Y C 1.689 177.625 175.900 0.059 0.000 1.145 265 Y CA 2.084 60.244 58.100 0.099 0.000 1.203 265 Y CB -0.386 38.242 38.460 0.279 0.000 0.984 265 Y HN -0.116 nan 8.280 nan 0.000 0.533 266 N N 0.570 119.359 118.700 0.147 0.000 2.235 266 N HA 0.018 4.654 4.740 -0.173 0.000 0.209 266 N C -0.409 175.081 175.510 -0.033 0.000 1.122 266 N CA 0.081 53.158 53.050 0.045 0.000 0.845 266 N CB 0.210 38.764 38.487 0.111 0.000 1.004 266 N HN 0.251 nan 8.380 nan 0.000 0.499 267 K N 2.292 122.628 120.400 -0.106 0.000 2.276 267 K HA 0.245 4.461 4.320 -0.173 0.000 0.283 267 K C -2.620 173.899 176.600 -0.136 0.000 1.044 267 K CA -1.457 54.767 56.287 -0.104 0.000 0.944 267 K CB 0.852 33.286 32.500 -0.110 0.000 1.012 267 K HN -0.195 nan 8.250 nan 0.000 0.472 268 P HA 0.121 nan 4.420 nan 0.000 0.276 268 P C -0.922 176.335 177.300 -0.072 0.000 1.253 268 P CA 0.083 63.140 63.100 -0.072 0.000 0.766 268 P CB 0.600 32.275 31.700 -0.042 0.000 0.845 269 L N 0.000 121.169 121.223 -0.090 0.000 2.949 269 L HA 0.000 4.236 4.340 -0.173 0.000 0.249 269 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 269 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502