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 3q5e_1_G DATA FIRST_RESID 30 DATA SEQUENCE KKAGPVQVLI VKDDHSFELD ETALNRILLS EAVRDKEVVA VSVAGAFRKG DATA SEQUENCE KSFLMDFMLR YMYNQESVDW VGDYNEPLTG FSWRXXXXXX XTGIQIWSEI DATA SEQUENCE FLINKPDGKK VAVLLMDTQG TXXXXXXXRD SATVFALSTM ISSIQVYNLS DATA SEQUENCE QNVQEDDLQH LQLFTEYGRL AMEETFLKPF QSLIFLVRDW SFPYEFSYGA DATA SEQUENCE DGGAKFLEKR LKXXXXXXXX XXXVRKHIHS CFTNISCFLL PHPGLKVATN DATA SEQUENCE PNFDGKLKEI DDEFIKNLKI LIPWLLSPES LDIKEINGNK ITCRGLVEYF DATA SEQUENCE KAYIKIYQGE ELPHPKSMLQ ATAEANNLAA VATAKDTYNK KMEEICGGDK DATA SEQUENCE PFLAPNDLQT KHLQLKEESV KLFRGVKKMG GEEFSRRYLQ QLESEIDELY DATA SEQUENCE IQYIKHNDS 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.533 176.600 -0.112 0.000 0.988 30 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 30 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 31 K N 0.821 121.177 120.400 -0.073 0.000 2.527 31 K HA 0.257 4.578 4.320 0.001 0.000 0.278 31 K C 0.148 176.573 176.600 -0.291 0.000 0.981 31 K CA 0.022 56.274 56.287 -0.059 0.000 1.009 31 K CB 0.437 33.002 32.500 0.109 0.000 0.895 31 K HN 0.527 nan 8.250 nan 0.000 0.493 32 A N 2.641 125.126 122.820 -0.558 0.000 2.548 32 A HA 0.390 4.710 4.320 0.001 0.000 0.247 32 A C 0.464 177.320 177.584 -1.213 0.000 1.067 32 A CA 0.531 51.974 52.037 -0.990 0.000 0.757 32 A CB -0.253 18.104 19.000 -1.071 0.000 0.996 32 A HN 0.891 nan 8.150 nan 0.000 0.504 33 G N 2.083 110.120 108.800 -1.273 0.000 2.725 33 G HA2 0.733 4.693 3.960 0.001 0.000 0.288 33 G HA3 0.733 4.693 3.960 0.001 0.000 0.288 33 G C -3.297 170.793 174.900 -1.349 0.000 1.399 33 G CA -1.303 43.114 45.100 -1.139 0.000 0.859 33 G HN 0.507 nan 8.290 nan 0.000 0.479 34 P HA 0.346 nan 4.420 nan 0.000 0.281 34 P C -0.270 176.939 177.300 -0.153 0.000 1.252 34 P CA -0.166 62.740 63.100 -0.323 0.000 0.778 34 P CB 1.706 33.416 31.700 0.016 0.000 0.895 35 V N 3.261 123.126 119.914 -0.083 0.000 2.495 35 V HA 0.319 4.439 4.120 0.001 0.000 0.298 35 V C -0.278 175.852 176.094 0.061 0.000 1.031 35 V CA -0.754 61.521 62.300 -0.041 0.000 0.871 35 V CB 1.672 33.427 31.823 -0.113 0.000 0.988 35 V HN 0.337 nan 8.190 nan 0.000 0.432 36 Q N 3.615 123.453 119.800 0.064 0.000 2.286 36 Q HA 0.313 4.654 4.340 0.001 0.000 0.267 36 Q C 0.283 176.322 176.000 0.065 0.000 1.028 36 Q CA 0.291 56.149 55.803 0.092 0.000 0.901 36 Q CB 1.825 30.612 28.738 0.081 0.000 1.183 36 Q HN 0.864 nan 8.270 nan 0.000 0.392 37 V N 3.360 123.328 119.914 0.090 0.000 3.090 37 V HA 0.075 4.195 4.120 0.001 0.000 0.237 37 V C -0.037 176.118 176.094 0.101 0.000 1.209 37 V CA 0.183 62.517 62.300 0.056 0.000 1.209 37 V CB 0.672 32.504 31.823 0.016 0.000 0.971 37 V HN 0.491 nan 8.190 nan 0.000 0.477 38 L N 1.594 122.914 121.223 0.161 0.000 2.366 38 L HA 0.641 4.982 4.340 0.001 0.000 0.266 38 L C -0.743 176.219 176.870 0.154 0.000 1.010 38 L CA -0.434 54.527 54.840 0.201 0.000 0.879 38 L CB 1.141 43.376 42.059 0.293 0.000 1.228 38 L HN 0.229 nan 8.230 nan 0.000 0.439 39 I N 4.865 125.498 120.570 0.105 0.000 2.385 39 I HA 0.479 4.650 4.170 0.001 0.000 0.294 39 I C -0.892 175.190 176.117 -0.059 0.000 0.988 39 I CA -0.125 61.197 61.300 0.036 0.000 1.265 39 I CB 1.671 39.688 38.000 0.029 0.000 1.388 39 I HN 0.285 nan 8.210 nan 0.000 0.480 40 V N 8.874 128.694 119.914 -0.156 0.000 2.333 40 V HA 0.358 4.479 4.120 0.001 0.000 0.274 40 V C 0.547 176.515 176.094 -0.210 0.000 1.028 40 V CA -0.751 61.331 62.300 -0.363 0.000 0.851 40 V CB 0.543 32.086 31.823 -0.466 0.000 1.000 40 V HN 0.741 nan 8.190 nan 0.000 0.456 41 K N 2.825 123.124 120.400 -0.169 0.000 2.614 41 K HA 0.257 4.578 4.320 0.001 0.000 0.275 41 K C 0.456 177.025 176.600 -0.052 0.000 1.055 41 K CA -0.390 55.853 56.287 -0.073 0.000 0.961 41 K CB 0.564 33.048 32.500 -0.027 0.000 1.220 41 K HN 0.508 nan 8.250 nan 0.000 0.491 42 D N 0.656 121.060 120.400 0.006 0.000 2.389 42 D HA -0.019 4.621 4.640 0.001 0.000 0.206 42 D C 0.095 176.466 176.300 0.118 0.000 1.055 42 D CA 0.412 54.447 54.000 0.057 0.000 0.856 42 D CB 0.240 41.060 40.800 0.033 0.000 0.957 42 D HN 0.344 nan 8.370 nan 0.000 0.509 43 D N 0.659 121.107 120.400 0.081 0.000 2.323 43 D HA -0.045 4.595 4.640 0.001 0.000 0.239 43 D C 0.220 176.623 176.300 0.172 0.000 1.129 43 D CA 0.087 54.133 54.000 0.076 0.000 0.865 43 D CB -0.618 40.214 40.800 0.055 0.000 0.913 43 D HN 0.427 nan 8.370 nan 0.000 0.517 44 H N -0.450 118.615 119.070 -0.008 0.000 2.861 44 H HA -0.161 4.396 4.556 0.001 0.000 0.289 44 H C -0.171 175.199 175.328 0.071 0.000 1.176 44 H CA 0.535 56.592 56.048 0.014 0.000 1.146 44 H CB -1.543 28.272 29.762 0.088 0.000 1.330 44 H HN 0.253 nan 8.280 nan 0.000 0.379 45 S N 0.215 115.975 115.700 0.100 0.000 2.489 45 S HA 0.598 5.068 4.470 0.001 0.000 0.291 45 S C -0.354 174.262 174.600 0.026 0.000 1.151 45 S CA -0.853 57.445 58.200 0.162 0.000 1.082 45 S CB 1.382 64.657 63.200 0.125 0.000 1.019 45 S HN 0.261 nan 8.310 nan 0.000 0.492 46 F N 1.627 121.637 119.950 0.100 0.000 2.361 46 F HA 0.387 4.914 4.527 0.001 0.000 0.364 46 F C 0.767 176.625 175.800 0.097 0.000 1.120 46 F CA -0.568 57.492 58.000 0.100 0.000 1.102 46 F CB 1.168 40.241 39.000 0.121 0.000 1.183 46 F HN 0.726 nan 8.300 nan 0.000 0.476 47 E N 4.786 125.097 120.200 0.184 0.000 2.134 47 E HA 0.331 4.682 4.350 0.001 0.000 0.278 47 E C -1.598 175.089 176.600 0.145 0.000 0.959 47 E CA -0.936 55.548 56.400 0.140 0.000 0.783 47 E CB 1.309 31.057 29.700 0.081 0.000 1.095 47 E HN 0.492 nan 8.360 nan 0.000 0.399 48 L N 4.396 125.705 121.223 0.143 0.000 2.307 48 L HA 0.347 4.688 4.340 0.001 0.000 0.282 48 L C -0.643 176.269 176.870 0.070 0.000 1.051 48 L CA -0.237 54.679 54.840 0.127 0.000 0.804 48 L CB 1.535 43.686 42.059 0.154 0.000 1.197 48 L HN 0.530 nan 8.230 nan 0.000 0.431 49 D N 3.094 123.518 120.400 0.040 0.000 2.557 49 D HA 0.144 4.784 4.640 0.001 0.000 0.236 49 D C 0.900 177.186 176.300 -0.024 0.000 1.154 49 D CA -0.007 53.998 54.000 0.008 0.000 0.985 49 D CB 0.494 41.294 40.800 0.001 0.000 1.010 49 D HN 0.673 nan 8.370 nan 0.000 0.516 50 E N 0.119 120.311 120.200 -0.013 0.000 2.070 50 E HA -0.230 4.120 4.350 0.001 0.000 0.197 50 E C 1.863 178.436 176.600 -0.045 0.000 1.004 50 E CA 1.927 58.308 56.400 -0.032 0.000 0.805 50 E CB 0.018 29.714 29.700 -0.007 0.000 0.744 50 E HN 0.561 nan 8.360 nan 0.000 0.451 51 T N -0.569 113.967 114.554 -0.031 0.000 2.759 51 T HA -0.132 4.218 4.350 0.001 0.000 0.269 51 T C 2.017 176.687 174.700 -0.051 0.000 1.042 51 T CA 1.308 63.387 62.100 -0.035 0.000 1.140 51 T CB -0.207 68.646 68.868 -0.025 0.000 0.864 51 T HN 0.188 nan 8.240 nan 0.000 0.455 52 A N 1.008 123.795 122.820 -0.056 0.000 2.021 52 A HA 0.370 4.691 4.320 0.001 0.000 0.216 52 A C 2.365 179.892 177.584 -0.094 0.000 1.163 52 A CA 0.605 52.599 52.037 -0.070 0.000 0.676 52 A CB -0.589 18.375 19.000 -0.060 0.000 0.818 52 A HN 0.470 nan 8.150 nan 0.000 0.453 53 L N 0.145 121.301 121.223 -0.112 0.000 2.027 53 L HA -0.151 4.189 4.340 0.001 0.000 0.206 53 L C 1.853 178.639 176.870 -0.139 0.000 1.074 53 L CA 1.997 56.733 54.840 -0.174 0.000 0.745 53 L CB -1.150 40.755 42.059 -0.257 0.000 0.898 53 L HN 0.330 nan 8.230 nan 0.000 0.433 54 N N 0.695 119.335 118.700 -0.100 0.000 2.036 54 N HA -0.271 4.470 4.740 0.001 0.000 0.195 54 N C 1.878 177.348 175.510 -0.067 0.000 1.037 54 N CA 1.634 54.642 53.050 -0.070 0.000 0.855 54 N CB -0.483 37.975 38.487 -0.048 0.000 1.033 54 N HN 0.290 nan 8.380 nan 0.000 0.423 55 R N 0.655 121.113 120.500 -0.071 0.000 2.185 55 R HA -0.077 4.264 4.340 0.001 0.000 0.247 55 R C 1.908 178.158 176.300 -0.084 0.000 1.159 55 R CA 1.117 57.173 56.100 -0.073 0.000 0.988 55 R CB -0.117 30.136 30.300 -0.079 0.000 0.871 55 R HN 0.291 nan 8.270 nan 0.000 0.458 56 I N -0.714 119.801 120.570 -0.092 0.000 2.368 56 I HA -0.152 4.018 4.170 0.001 0.000 0.238 56 I C 1.684 177.760 176.117 -0.068 0.000 1.076 56 I CA 0.638 61.881 61.300 -0.094 0.000 1.397 56 I CB -0.130 37.810 38.000 -0.100 0.000 1.141 56 I HN 0.093 nan 8.210 nan 0.000 0.430 57 L N 1.172 122.359 121.223 -0.061 0.000 2.610 57 L HA 0.047 4.388 4.340 0.001 0.000 0.232 57 L C 1.302 178.158 176.870 -0.023 0.000 1.149 57 L CA 0.449 55.269 54.840 -0.033 0.000 0.872 57 L CB -0.004 42.040 42.059 -0.025 0.000 0.992 57 L HN 0.337 nan 8.230 nan 0.000 0.447 58 L N -1.099 120.105 121.223 -0.032 0.000 3.069 58 L HA 0.172 4.512 4.340 0.001 0.000 0.271 58 L C 1.022 177.877 176.870 -0.025 0.000 1.201 58 L CA -0.193 54.634 54.840 -0.022 0.000 1.015 58 L CB 0.459 42.507 42.059 -0.019 0.000 1.371 58 L HN 0.174 nan 8.230 nan 0.000 0.574 59 S N -0.811 114.868 115.700 -0.035 0.000 2.568 59 S HA -0.057 4.413 4.470 0.001 0.000 0.282 59 S C 1.127 175.711 174.600 -0.026 0.000 1.338 59 S CA -0.088 58.090 58.200 -0.036 0.000 1.045 59 S CB 1.546 64.716 63.200 -0.049 0.000 0.873 59 S HN 0.421 nan 8.310 nan 0.000 0.516 60 E N 2.556 122.742 120.200 -0.022 0.000 2.160 60 E HA -0.165 4.185 4.350 0.001 0.000 0.195 60 E C 2.040 178.631 176.600 -0.015 0.000 0.991 60 E CA 1.355 57.746 56.400 -0.015 0.000 0.810 60 E CB -0.708 28.985 29.700 -0.012 0.000 0.742 60 E HN 0.874 nan 8.360 nan 0.000 0.466 61 A N 0.020 122.827 122.820 -0.021 0.000 1.940 61 A HA -0.129 4.191 4.320 0.001 0.000 0.219 61 A C 2.268 179.841 177.584 -0.017 0.000 1.176 61 A CA 1.719 53.744 52.037 -0.020 0.000 0.631 61 A CB -0.168 18.815 19.000 -0.029 0.000 0.814 61 A HN 0.269 nan 8.150 nan 0.000 0.446 62 V N -1.512 118.391 119.914 -0.019 0.000 3.307 62 V HA 0.002 4.122 4.120 0.001 0.000 0.244 62 V C 2.139 178.230 176.094 -0.006 0.000 1.196 62 V CA 0.811 63.103 62.300 -0.013 0.000 1.132 62 V CB -0.403 31.408 31.823 -0.020 0.000 0.875 62 V HN 0.674 nan 8.190 nan 0.000 0.468 63 R N 1.235 121.730 120.500 -0.007 0.000 2.293 63 R HA -0.330 4.011 4.340 0.001 0.000 0.228 63 R C 1.517 177.819 176.300 0.003 0.000 1.105 63 R CA 2.932 59.031 56.100 -0.001 0.000 0.860 63 R CB -0.647 29.652 30.300 -0.001 0.000 0.923 63 R HN 0.414 nan 8.270 nan 0.000 0.414 64 D N 0.386 120.787 120.400 0.002 0.000 2.378 64 D HA 0.018 4.658 4.640 0.001 0.000 0.227 64 D C -0.041 176.259 176.300 0.000 0.000 1.012 64 D CA 0.771 54.772 54.000 0.003 0.000 0.905 64 D CB -0.007 40.795 40.800 0.003 0.000 0.895 64 D HN 0.198 nan 8.370 nan 0.000 0.532 65 K N 1.023 121.424 120.400 0.000 0.000 2.174 65 K HA 0.158 4.479 4.320 0.001 0.000 0.275 65 K C 0.205 176.804 176.600 -0.002 0.000 1.015 65 K CA -0.332 55.955 56.287 -0.000 0.000 0.933 65 K CB 1.065 33.566 32.500 0.002 0.000 1.025 65 K HN -0.035 nan 8.250 nan 0.000 0.463 66 E N 1.189 121.385 120.200 -0.006 0.000 2.415 66 E HA 0.006 4.356 4.350 0.001 0.000 0.263 66 E C -0.784 175.811 176.600 -0.008 0.000 0.995 66 E CA -0.096 56.297 56.400 -0.013 0.000 0.915 66 E CB 1.124 30.814 29.700 -0.017 0.000 0.951 66 E HN 0.154 nan 8.360 nan 0.000 0.449 67 V N 4.349 124.255 119.914 -0.013 0.000 2.513 67 V HA 0.281 4.402 4.120 0.001 0.000 0.299 67 V C -0.677 175.415 176.094 -0.004 0.000 1.035 67 V CA -0.644 61.657 62.300 0.001 0.000 0.889 67 V CB 1.750 33.581 31.823 0.012 0.000 0.988 67 V HN 0.366 nan 8.190 nan 0.000 0.440 68 V N 7.149 127.070 119.914 0.012 0.000 2.350 68 V HA 0.634 4.755 4.120 0.001 0.000 0.276 68 V C 0.611 176.725 176.094 0.033 0.000 1.028 68 V CA -0.123 62.181 62.300 0.007 0.000 0.860 68 V CB 1.234 33.055 31.823 -0.003 0.000 0.990 68 V HN 1.087 nan 8.190 nan 0.000 0.453 69 A N 5.696 128.532 122.820 0.027 0.000 2.316 69 A HA 0.639 4.960 4.320 0.001 0.000 0.311 69 A C -0.324 177.284 177.584 0.039 0.000 1.339 69 A CA -0.316 51.755 52.037 0.055 0.000 0.960 69 A CB 0.399 19.427 19.000 0.047 0.000 1.152 69 A HN 0.632 nan 8.150 nan 0.000 0.547 70 V N 3.080 123.030 119.914 0.060 0.000 2.364 70 V HA 0.405 4.525 4.120 0.001 0.000 0.272 70 V C 0.568 176.694 176.094 0.053 0.000 1.036 70 V CA -0.081 62.239 62.300 0.034 0.000 0.880 70 V CB 1.241 33.077 31.823 0.021 0.000 0.991 70 V HN 0.840 nan 8.190 nan 0.000 0.460 71 S N 5.026 120.739 115.700 0.021 0.000 2.530 71 S HA 0.627 5.098 4.470 0.001 0.000 0.322 71 S C -0.681 173.931 174.600 0.020 0.000 1.085 71 S CA -0.531 57.686 58.200 0.028 0.000 1.096 71 S CB 1.206 64.410 63.200 0.007 0.000 0.988 71 S HN 0.447 nan 8.310 nan 0.000 0.466 72 V N 4.248 124.169 119.914 0.012 0.000 2.394 72 V HA 0.863 4.983 4.120 0.001 0.000 0.282 72 V C 0.352 176.480 176.094 0.056 0.000 1.031 72 V CA -0.430 61.878 62.300 0.013 0.000 0.881 72 V CB 0.689 32.476 31.823 -0.060 0.000 0.982 72 V HN 1.020 nan 8.190 nan 0.000 0.451 73 A N 3.466 126.375 122.820 0.148 0.000 2.520 73 A HA 1.040 5.361 4.320 0.001 0.000 0.298 73 A C -0.092 177.663 177.584 0.285 0.000 1.051 73 A CA 0.064 52.240 52.037 0.231 0.000 0.690 73 A CB 2.099 21.309 19.000 0.350 0.000 1.281 73 A HN 1.616 nan 8.150 nan 0.000 0.402 74 G N -0.762 108.158 108.800 0.200 0.000 2.323 74 G HA2 0.652 4.613 3.960 0.001 0.000 0.291 74 G HA3 0.652 4.613 3.960 0.001 0.000 0.291 74 G C -0.224 174.711 174.900 0.059 0.000 1.278 74 G CA 0.239 45.402 45.100 0.106 0.000 0.860 74 G HN 2.060 nan 8.290 nan 0.000 0.504 75 A N -0.560 122.260 122.820 0.000 0.000 2.425 75 A HA 0.563 4.884 4.320 0.001 0.000 0.242 75 A C 0.201 177.848 177.584 0.104 0.000 1.077 75 A CA -0.026 52.039 52.037 0.048 0.000 0.781 75 A CB 0.090 19.096 19.000 0.010 0.000 1.020 75 A HN 1.731 nan 8.150 nan 0.000 0.494 76 F N 1.577 121.527 119.950 0.001 0.000 2.586 76 F HA 0.227 4.755 4.527 0.001 0.000 0.344 76 F C 1.492 177.292 175.800 -0.000 0.000 1.188 76 F CA 0.662 58.666 58.000 0.007 0.000 1.359 76 F CB 0.308 39.316 39.000 0.014 0.000 1.129 76 F HN 0.729 nan 8.300 nan 0.000 0.609 77 R N 1.668 121.627 120.500 -0.900 0.000 3.627 77 R HA -0.240 4.100 4.340 0.001 0.000 0.281 77 R C 0.347 176.476 176.300 -0.285 0.000 1.140 77 R CA 1.066 56.765 56.100 -0.669 0.000 0.761 77 R CB -1.496 28.464 30.300 -0.567 0.000 1.181 77 R HN 0.566 nan 8.270 nan 0.000 0.472 78 K N -0.491 119.793 120.400 -0.194 0.000 2.374 78 K HA 0.220 4.541 4.320 0.001 0.000 0.202 78 K C 0.774 177.323 176.600 -0.085 0.000 1.040 78 K CA 0.876 57.094 56.287 -0.116 0.000 1.085 78 K CB 1.052 33.506 32.500 -0.077 0.000 0.873 78 K HN 0.436 nan 8.250 nan 0.000 0.539 79 G N 1.348 110.094 108.800 -0.090 0.000 2.207 79 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 79 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 79 G C 0.505 175.439 174.900 0.056 0.000 1.053 79 G CA 0.280 45.374 45.100 -0.009 0.000 0.764 79 G HN 0.260 nan 8.290 nan 0.000 0.495 80 K N -0.015 120.381 120.400 -0.007 0.000 2.098 80 K HA 0.072 4.392 4.320 0.001 0.000 0.203 80 K C 2.526 179.072 176.600 -0.090 0.000 1.051 80 K CA 1.252 57.514 56.287 -0.043 0.000 0.957 80 K CB -0.129 32.325 32.500 -0.076 0.000 0.738 80 K HN 0.279 nan 8.250 nan 0.000 0.447 81 S N 1.035 116.695 115.700 -0.068 0.000 2.419 81 S HA -0.115 4.355 4.470 0.001 0.000 0.233 81 S C 1.537 176.190 174.600 0.087 0.000 1.016 81 S CA 0.898 59.055 58.200 -0.072 0.000 0.974 81 S CB -0.253 62.989 63.200 0.071 0.000 0.786 81 S HN 0.222 nan 8.310 nan 0.000 0.492 82 F N 2.140 122.080 119.950 -0.016 0.000 2.128 82 F HA 0.036 4.563 4.527 0.001 0.000 0.295 82 F C 1.837 177.711 175.800 0.123 0.000 1.100 82 F CA 0.674 58.699 58.000 0.042 0.000 1.260 82 F CB -0.574 38.457 39.000 0.051 0.000 1.009 82 F HN 0.168 nan 8.300 nan 0.000 0.476 83 L N 0.018 121.319 121.223 0.130 0.000 2.141 83 L HA -0.119 4.222 4.340 0.001 0.000 0.209 83 L C 1.872 178.755 176.870 0.022 0.000 1.094 83 L CA 1.791 56.675 54.840 0.073 0.000 0.763 83 L CB -0.651 41.438 42.059 0.051 0.000 0.908 83 L HN 0.189 nan 8.230 nan 0.000 0.437 84 M N -1.349 118.221 119.600 -0.050 0.000 2.561 84 M HA -0.001 4.480 4.480 0.001 0.000 0.238 84 M C 0.848 177.221 176.300 0.121 0.000 1.131 84 M CA 0.326 55.597 55.300 -0.049 0.000 1.046 84 M CB -0.132 32.240 32.600 -0.379 0.000 1.532 84 M HN 0.160 nan 8.290 nan 0.000 0.497 85 D N 0.037 120.453 120.400 0.027 0.000 2.249 85 D HA -0.003 4.637 4.640 0.001 0.000 0.205 85 D C 1.394 177.609 176.300 -0.142 0.000 0.962 85 D CA 1.133 55.110 54.000 -0.039 0.000 0.860 85 D CB 0.076 40.773 40.800 -0.171 0.000 0.955 85 D HN 0.199 nan 8.370 nan 0.000 0.505 86 F N 0.210 120.149 119.950 -0.018 0.000 2.615 86 F HA 0.160 4.688 4.527 0.001 0.000 0.297 86 F C 2.176 178.033 175.800 0.096 0.000 1.124 86 F CA 0.406 58.449 58.000 0.071 0.000 1.451 86 F CB -0.222 38.769 39.000 -0.014 0.000 1.103 86 F HN -0.092 nan 8.300 nan 0.000 0.569 87 M N -0.652 119.040 119.600 0.153 0.000 2.081 87 M HA -0.177 4.304 4.480 0.001 0.000 0.261 87 M C 2.267 178.578 176.300 0.018 0.000 1.075 87 M CA 1.692 57.010 55.300 0.029 0.000 1.133 87 M CB -0.927 31.668 32.600 -0.009 0.000 1.330 87 M HN 0.113 nan 8.290 nan 0.000 0.414 88 L N -0.354 120.895 121.223 0.042 0.000 2.043 88 L HA -0.256 4.084 4.340 0.001 0.000 0.212 88 L C 2.704 179.735 176.870 0.268 0.000 1.075 88 L CA 1.462 56.360 54.840 0.097 0.000 0.752 88 L CB -0.719 41.361 42.059 0.036 0.000 0.891 88 L HN 0.328 nan 8.230 nan 0.000 0.432 89 R N -1.106 119.543 120.500 0.247 0.000 2.091 89 R HA -0.243 4.097 4.340 0.001 0.000 0.238 89 R C 2.368 178.879 176.300 0.352 0.000 1.136 89 R CA 1.881 58.181 56.100 0.334 0.000 0.959 89 R CB -0.408 30.131 30.300 0.398 0.000 0.856 89 R HN 0.265 nan 8.270 nan 0.000 0.437 90 Y N 0.470 120.779 120.300 0.015 0.000 2.114 90 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 90 Y C 1.997 177.714 175.900 -0.304 0.000 1.143 90 Y CA 1.690 59.533 58.100 -0.427 0.000 1.135 90 Y CB -0.125 37.770 38.460 -0.942 0.000 0.980 90 Y HN -0.023 nan 8.280 nan 0.000 0.499 91 M N -1.276 118.077 119.600 -0.412 0.000 2.279 91 M HA -0.233 4.247 4.480 0.001 0.000 0.264 91 M C 1.726 177.811 176.300 -0.360 0.000 1.062 91 M CA 1.558 56.428 55.300 -0.717 0.000 1.099 91 M CB -1.416 30.308 32.600 -1.460 0.000 1.394 91 M HN 0.387 nan 8.290 nan 0.000 0.426 92 Y N 0.621 120.935 120.300 0.023 0.000 2.397 92 Y HA -0.011 4.540 4.550 0.001 0.000 0.292 92 Y C 0.560 176.501 175.900 0.069 0.000 1.115 92 Y CA 0.659 58.867 58.100 0.179 0.000 1.208 92 Y CB 0.037 38.654 38.460 0.262 0.000 1.046 92 Y HN 0.284 nan 8.280 nan 0.000 0.552 93 N N -0.180 118.611 118.700 0.151 0.000 2.886 93 N HA 0.129 4.869 4.740 0.001 0.000 0.285 93 N C 0.609 176.103 175.510 -0.028 0.000 1.706 93 N CA -0.105 53.013 53.050 0.112 0.000 0.904 93 N CB 0.584 39.197 38.487 0.209 0.000 1.224 93 N HN 0.224 nan 8.380 nan 0.000 0.488 94 Q N 0.784 120.468 119.800 -0.194 0.000 2.137 94 Q HA -0.065 4.276 4.340 0.001 0.000 0.198 94 Q C 0.638 176.522 176.000 -0.193 0.000 0.960 94 Q CA 1.126 56.658 55.803 -0.452 0.000 0.847 94 Q CB 0.337 28.764 28.738 -0.519 0.000 0.915 94 Q HN 0.586 nan 8.270 nan 0.000 0.448 95 E N -0.122 120.046 120.200 -0.055 0.000 2.403 95 E HA 0.095 4.446 4.350 0.001 0.000 0.188 95 E C -0.301 176.348 176.600 0.081 0.000 1.056 95 E CA -0.110 56.299 56.400 0.015 0.000 0.892 95 E CB 0.527 30.233 29.700 0.009 0.000 1.049 95 E HN 0.068 nan 8.360 nan 0.000 0.465 96 S N 0.038 115.821 115.700 0.138 0.000 2.722 96 S HA 0.335 4.806 4.470 0.001 0.000 0.292 96 S C 0.862 175.637 174.600 0.292 0.000 1.135 96 S CA -0.841 57.472 58.200 0.188 0.000 1.003 96 S CB 1.805 65.123 63.200 0.196 0.000 1.067 96 S HN 0.099 nan 8.310 nan 0.000 0.546 97 V N -0.948 119.100 119.914 0.224 0.000 3.578 97 V HA 0.247 4.368 4.120 0.001 0.000 0.290 97 V C -0.196 175.949 176.094 0.086 0.000 1.376 97 V CA -0.010 62.424 62.300 0.223 0.000 1.083 97 V CB -0.640 31.262 31.823 0.132 0.000 0.911 97 V HN 0.778 nan 8.190 nan 0.000 0.433 98 D N 0.492 120.949 120.400 0.096 0.000 2.559 98 D HA 0.059 4.699 4.640 0.001 0.000 0.234 98 D C 1.588 177.908 176.300 0.033 0.000 1.226 98 D CA -0.257 53.747 54.000 0.006 0.000 0.830 98 D CB -0.045 40.786 40.800 0.052 0.000 1.028 98 D HN 0.709 nan 8.370 nan 0.000 0.492 99 W N 0.011 121.384 121.300 0.121 0.000 2.374 99 W HA -0.136 4.525 4.660 0.001 0.000 0.288 99 W C 1.286 177.899 176.519 0.157 0.000 1.218 99 W CA 0.109 57.540 57.345 0.143 0.000 1.245 99 W CB -1.181 28.396 29.460 0.195 0.000 1.126 99 W HN -0.089 nan 8.180 nan 0.000 0.545 100 V N 2.131 121.664 119.914 -0.636 0.000 2.332 100 V HA 0.099 4.219 4.120 0.001 0.000 0.248 100 V C 1.202 177.254 176.094 -0.069 0.000 1.055 100 V CA 2.810 64.775 62.300 -0.559 0.000 1.038 100 V CB -0.960 30.335 31.823 -0.880 0.000 0.651 100 V HN 0.540 nan 8.190 nan 0.000 0.450 101 G N -0.966 107.801 108.800 -0.056 0.000 2.351 101 G HA2 0.037 3.997 3.960 0.001 0.000 0.353 101 G HA3 0.037 3.997 3.960 0.001 0.000 0.353 101 G C -1.532 173.405 174.900 0.063 0.000 1.358 101 G CA -0.110 45.010 45.100 0.033 0.000 0.995 101 G HN 0.235 nan 8.290 nan 0.000 0.611 102 D N -0.572 119.876 120.400 0.079 0.000 2.390 102 D HA 0.262 4.903 4.640 0.001 0.000 0.249 102 D C 1.023 177.403 176.300 0.133 0.000 1.144 102 D CA -0.096 53.975 54.000 0.119 0.000 0.880 102 D CB 0.723 41.574 40.800 0.084 0.000 1.182 102 D HN 0.360 nan 8.370 nan 0.000 0.451 103 Y N 2.676 122.988 120.300 0.020 0.000 2.109 103 Y HA -0.150 4.401 4.550 0.002 0.000 0.285 103 Y C 2.126 178.054 175.900 0.047 0.000 1.131 103 Y CA 0.946 59.065 58.100 0.032 0.000 1.121 103 Y CB -0.018 38.450 38.460 0.013 0.000 0.987 103 Y HN 0.493 nan 8.280 nan 0.000 0.495 104 N N 1.205 120.019 118.700 0.191 0.000 2.530 104 N HA -0.086 4.655 4.740 0.001 0.000 0.216 104 N C -0.839 174.717 175.510 0.077 0.000 1.315 104 N CA 0.345 53.463 53.050 0.113 0.000 0.858 104 N CB -0.156 38.383 38.487 0.087 0.000 1.138 104 N HN 0.302 nan 8.380 nan 0.000 0.473 105 E N 0.254 120.499 120.200 0.075 0.000 2.293 105 E HA 0.484 4.835 4.350 0.001 0.000 0.270 105 E C -2.621 174.011 176.600 0.053 0.000 0.879 105 E CA -2.319 54.113 56.400 0.053 0.000 0.756 105 E CB 1.847 31.578 29.700 0.052 0.000 1.208 105 E HN 0.024 nan 8.360 nan 0.000 0.428 106 P HA -0.017 nan 4.420 nan 0.000 0.269 106 P C -0.534 176.803 177.300 0.061 0.000 1.211 106 P CA 0.225 63.345 63.100 0.034 0.000 0.781 106 P CB 0.395 32.095 31.700 0.001 0.000 0.877 107 L N 1.802 123.087 121.223 0.103 0.000 2.360 107 L HA 0.312 4.652 4.340 0.001 0.000 0.276 107 L C 1.016 177.900 176.870 0.025 0.000 1.121 107 L CA 0.448 55.337 54.840 0.081 0.000 0.845 107 L CB -0.028 42.115 42.059 0.140 0.000 1.143 107 L HN 0.529 nan 8.230 nan 0.000 0.452 108 T N -0.206 114.342 114.554 -0.010 0.000 2.812 108 T HA 0.922 5.273 4.350 0.001 0.000 0.294 108 T C -0.186 174.470 174.700 -0.073 0.000 1.159 108 T CA -0.323 61.754 62.100 -0.038 0.000 1.008 108 T CB 2.205 71.047 68.868 -0.043 0.000 1.289 108 T HN 1.009 nan 8.240 nan 0.000 0.514 109 G N -0.073 108.649 108.800 -0.131 0.000 2.381 109 G HA2 0.268 4.229 3.960 0.001 0.000 0.672 109 G HA3 0.268 4.229 3.960 0.001 0.000 0.672 109 G C -0.814 173.981 174.900 -0.174 0.000 1.324 109 G CA -1.064 43.904 45.100 -0.220 0.000 0.975 109 G HN 0.818 nan 8.290 nan 0.000 0.593 110 F N 0.458 120.381 119.950 -0.044 0.000 2.633 110 F HA 0.483 5.011 4.527 0.001 0.000 0.338 110 F C 1.345 177.160 175.800 0.025 0.000 1.206 110 F CA 1.570 59.599 58.000 0.049 0.000 1.378 110 F CB 1.138 40.270 39.000 0.220 0.000 1.116 110 F HN 0.704 nan 8.300 nan 0.000 0.615 111 S N 0.460 116.342 115.700 0.304 0.000 2.565 111 S HA 0.308 4.779 4.470 0.001 0.000 0.269 111 S C -0.466 174.285 174.600 0.251 0.000 1.153 111 S CA -0.922 57.416 58.200 0.230 0.000 0.835 111 S CB 0.461 63.788 63.200 0.212 0.000 1.122 111 S HN 0.575 nan 8.310 nan 0.000 0.462 112 W N 2.279 123.701 121.300 0.203 0.000 2.526 112 W HA 0.383 5.044 4.660 0.001 0.000 0.294 112 W C 1.418 178.050 176.519 0.189 0.000 1.181 112 W CA -0.190 57.301 57.345 0.244 0.000 1.373 112 W CB -0.592 28.987 29.460 0.199 0.000 1.112 112 W HN 0.450 nan 8.180 nan 0.000 0.545 122 G N 2.019 110.853 108.800 0.057 0.000 2.434 122 G HA2 0.038 3.998 3.960 0.001 0.000 0.671 122 G HA3 0.038 3.998 3.960 0.001 0.000 0.671 122 G C -1.168 173.813 174.900 0.135 0.000 1.280 122 G CA -0.576 44.578 45.100 0.090 0.000 0.975 122 G HN 0.905 nan 8.290 nan 0.000 0.510 123 I N 1.456 122.127 120.570 0.168 0.000 2.441 123 I HA 0.380 4.550 4.170 0.001 0.000 0.287 123 I C 0.708 176.955 176.117 0.217 0.000 1.049 123 I CA -0.273 61.147 61.300 0.200 0.000 1.381 123 I CB 1.155 39.302 38.000 0.244 0.000 1.409 123 I HN 0.660 nan 8.210 nan 0.000 0.523 124 Q N 7.498 127.455 119.800 0.261 0.000 2.394 124 Q HA 0.807 5.147 4.340 0.001 0.000 0.273 124 Q C -0.848 175.418 176.000 0.443 0.000 1.089 124 Q CA -0.943 55.054 55.803 0.324 0.000 0.812 124 Q CB 3.097 32.066 28.738 0.385 0.000 1.353 124 Q HN 0.717 nan 8.270 nan 0.000 0.438 125 I N -2.574 118.227 120.570 0.384 0.000 2.892 125 I HA 0.531 4.701 4.170 0.001 0.000 0.306 125 I C -0.855 175.473 176.117 0.353 0.000 1.078 125 I CA -1.092 60.469 61.300 0.435 0.000 1.032 125 I CB 2.142 40.311 38.000 0.282 0.000 1.229 125 I HN 0.855 nan 8.210 nan 0.000 0.435 126 W N 3.946 125.324 121.300 0.130 0.000 2.158 126 W HA 0.053 4.713 4.660 0.001 0.000 0.339 126 W C 1.357 177.805 176.519 -0.119 0.000 1.294 126 W CA 0.429 57.706 57.345 -0.113 0.000 1.231 126 W CB 1.412 30.866 29.460 -0.012 0.000 1.143 126 W HN 0.887 nan 8.180 nan 0.000 0.571 127 S N 1.885 117.107 115.700 -0.796 0.000 2.446 127 S HA -0.115 4.356 4.470 0.001 0.000 0.225 127 S C 0.401 174.719 174.600 -0.470 0.000 1.016 127 S CA 0.474 58.321 58.200 -0.589 0.000 0.943 127 S CB -0.052 62.712 63.200 -0.726 0.000 0.786 127 S HN 0.561 nan 8.310 nan 0.000 0.508 128 E N 0.858 120.718 120.200 -0.567 0.000 2.081 128 E HA 0.422 4.772 4.350 0.001 0.000 0.276 128 E C -0.994 175.390 176.600 -0.360 0.000 0.950 128 E CA -0.571 55.583 56.400 -0.410 0.000 0.776 128 E CB 0.692 30.134 29.700 -0.429 0.000 1.094 128 E HN 0.470 nan 8.360 nan 0.000 0.402 129 I N 4.862 125.282 120.570 -0.251 0.000 2.529 129 I HA 0.122 4.293 4.170 0.001 0.000 0.284 129 I C -0.178 175.792 176.117 -0.244 0.000 1.082 129 I CA -0.267 60.953 61.300 -0.133 0.000 1.406 129 I CB 0.408 38.385 38.000 -0.038 0.000 1.405 129 I HN 0.475 nan 8.210 nan 0.000 0.548 130 F N 5.944 125.881 119.950 -0.022 0.000 2.375 130 F HA 0.420 4.947 4.527 0.001 0.000 0.333 130 F C 0.176 175.944 175.800 -0.053 0.000 1.104 130 F CA -0.506 57.452 58.000 -0.070 0.000 1.149 130 F CB 0.703 39.634 39.000 -0.115 0.000 1.190 130 F HN 0.177 nan 8.300 nan 0.000 0.533 131 L N 4.844 126.134 121.223 0.110 0.000 2.356 131 L HA 0.466 4.806 4.340 0.001 0.000 0.264 131 L C -0.728 176.163 176.870 0.035 0.000 1.029 131 L CA -0.053 54.818 54.840 0.051 0.000 0.897 131 L CB 0.425 42.494 42.059 0.017 0.000 1.256 131 L HN 0.526 nan 8.230 nan 0.000 0.444 132 I N 2.159 122.744 120.570 0.025 0.000 2.493 132 I HA 0.315 4.486 4.170 0.001 0.000 0.298 132 I C -0.116 175.996 176.117 -0.008 0.000 0.998 132 I CA -0.697 60.600 61.300 -0.004 0.000 1.137 132 I CB 2.019 40.004 38.000 -0.025 0.000 1.310 132 I HN 0.475 nan 8.210 nan 0.000 0.445 133 N N 6.184 124.876 118.700 -0.014 0.000 2.419 133 N HA 0.229 4.970 4.740 0.001 0.000 0.264 133 N C -0.582 174.919 175.510 -0.015 0.000 1.031 133 N CA -0.375 52.668 53.050 -0.011 0.000 0.951 133 N CB 1.513 39.995 38.487 -0.009 0.000 1.101 133 N HN 0.426 nan 8.380 nan 0.000 0.488 134 K N 2.328 122.720 120.400 -0.014 0.000 2.168 134 K HA 0.156 4.476 4.320 0.001 0.000 0.258 134 K C -1.398 175.196 176.600 -0.011 0.000 1.010 134 K CA -1.423 54.855 56.287 -0.015 0.000 0.929 134 K CB 0.684 33.173 32.500 -0.017 0.000 0.998 134 K HN 0.203 nan 8.250 nan 0.000 0.479 135 P HA -0.201 nan 4.420 nan 0.000 0.216 135 P C 0.413 177.710 177.300 -0.005 0.000 1.150 135 P CA 1.408 64.504 63.100 -0.006 0.000 0.837 135 P CB 0.045 31.742 31.700 -0.004 0.000 0.786 136 D N -1.865 118.530 120.400 -0.007 0.000 2.392 136 D HA 0.012 4.652 4.640 0.001 0.000 0.228 136 D C 1.484 177.781 176.300 -0.005 0.000 1.003 136 D CA 1.139 55.135 54.000 -0.006 0.000 0.917 136 D CB -0.847 39.949 40.800 -0.008 0.000 0.890 136 D HN 0.282 nan 8.370 nan 0.000 0.532 137 G N -0.070 108.727 108.800 -0.006 0.000 2.259 137 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 137 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 137 G C 0.248 175.145 174.900 -0.005 0.000 1.001 137 G CA -0.038 45.059 45.100 -0.005 0.000 0.627 137 G HN 0.644 nan 8.290 nan 0.000 0.501 138 K N 1.109 121.505 120.400 -0.007 0.000 2.448 138 K HA 0.411 4.732 4.320 0.001 0.000 0.278 138 K C 0.137 176.733 176.600 -0.007 0.000 1.009 138 K CA -0.024 56.259 56.287 -0.007 0.000 0.995 138 K CB 0.375 32.870 32.500 -0.009 0.000 0.917 138 K HN 0.083 nan 8.250 nan 0.000 0.481 139 K N 4.512 124.909 120.400 -0.005 0.000 2.267 139 K HA 0.148 4.468 4.320 0.001 0.000 0.282 139 K C -0.984 175.615 176.600 -0.001 0.000 1.078 139 K CA -0.651 55.634 56.287 -0.002 0.000 0.903 139 K CB 0.755 33.255 32.500 -0.001 0.000 1.111 139 K HN 0.442 nan 8.250 nan 0.000 0.475 140 V N 1.307 121.222 119.914 0.001 0.000 2.732 140 V HA 0.889 5.009 4.120 0.001 0.000 0.310 140 V C -0.299 175.806 176.094 0.017 0.000 1.053 140 V CA -1.022 61.280 62.300 0.004 0.000 0.957 140 V CB 1.562 33.383 31.823 -0.003 0.000 1.018 140 V HN 0.744 nan 8.190 nan 0.000 0.452 141 A N 3.279 126.113 122.820 0.023 0.000 2.290 141 A HA 0.763 5.083 4.320 0.001 0.000 0.310 141 A C -0.420 177.205 177.584 0.068 0.000 1.202 141 A CA -0.584 51.480 52.037 0.045 0.000 0.837 141 A CB 1.193 20.213 19.000 0.034 0.000 1.139 141 A HN 1.284 nan 8.150 nan 0.000 0.509 142 V N 4.187 124.174 119.914 0.122 0.000 2.313 142 V HA 0.252 4.372 4.120 0.001 0.000 0.278 142 V C -0.493 175.741 176.094 0.234 0.000 1.017 142 V CA -0.365 62.021 62.300 0.143 0.000 0.823 142 V CB 0.865 32.749 31.823 0.102 0.000 1.010 142 V HN 0.786 nan 8.190 nan 0.000 0.443 143 L N 7.009 128.339 121.223 0.179 0.000 2.276 143 L HA 0.528 4.868 4.340 0.001 0.000 0.286 143 L C -0.523 176.493 176.870 0.244 0.000 1.061 143 L CA 0.279 55.248 54.840 0.215 0.000 0.807 143 L CB 0.943 43.106 42.059 0.174 0.000 1.177 143 L HN 0.487 nan 8.230 nan 0.000 0.429 144 L N 7.294 128.723 121.223 0.343 0.000 2.280 144 L HA 0.503 4.844 4.340 0.001 0.000 0.287 144 L C -0.146 176.991 176.870 0.445 0.000 1.023 144 L CA -0.368 54.691 54.840 0.365 0.000 0.819 144 L CB 1.186 43.508 42.059 0.439 0.000 1.212 144 L HN 0.730 nan 8.230 nan 0.000 0.420 145 M N 1.226 121.009 119.600 0.305 0.000 2.465 145 M HA 0.554 5.034 4.480 0.001 0.000 0.316 145 M C -1.507 174.868 176.300 0.125 0.000 1.121 145 M CA -0.675 54.802 55.300 0.295 0.000 0.934 145 M CB 2.749 35.507 32.600 0.263 0.000 1.692 145 M HN 0.231 nan 8.290 nan 0.000 0.444 146 D N 3.197 123.652 120.400 0.092 0.000 2.381 146 D HA 0.399 5.040 4.640 0.001 0.000 0.235 146 D C -1.084 175.249 176.300 0.056 0.000 1.068 146 D CA 0.153 54.097 54.000 -0.093 0.000 0.832 146 D CB 1.783 42.346 40.800 -0.395 0.000 1.101 146 D HN 0.767 nan 8.370 nan 0.000 0.515 147 T N 1.454 116.047 114.554 0.064 0.000 2.756 147 T HA 0.429 4.780 4.350 0.001 0.000 0.290 147 T C 0.066 174.839 174.700 0.122 0.000 0.985 147 T CA -0.892 61.278 62.100 0.116 0.000 0.955 147 T CB 1.655 70.604 68.868 0.134 0.000 0.930 147 T HN 0.215 nan 8.240 nan 0.000 0.451 148 Q N 1.814 121.689 119.800 0.125 0.000 2.307 148 Q HA 0.677 5.018 4.340 0.001 0.000 0.262 148 Q C 0.186 176.256 176.000 0.116 0.000 0.961 148 Q CA -0.103 55.779 55.803 0.132 0.000 0.882 148 Q CB 1.031 29.857 28.738 0.146 0.000 1.264 148 Q HN 1.015 nan 8.270 nan 0.000 0.446 149 G N 1.014 109.886 108.800 0.120 0.000 3.159 149 G HA2 0.551 4.511 3.960 0.001 0.000 0.150 149 G HA3 0.551 4.511 3.960 0.001 0.000 0.150 149 G C -0.915 174.037 174.900 0.086 0.000 1.193 149 G CA 0.274 45.430 45.100 0.093 0.000 1.177 149 G HN 0.629 nan 8.290 nan 0.000 0.635 159 D N 0.513 120.882 120.400 -0.052 0.000 2.277 159 D HA -0.043 4.598 4.640 0.001 0.000 0.208 159 D C 1.485 177.804 176.300 0.032 0.000 0.962 159 D CA 1.769 55.666 54.000 -0.173 0.000 0.865 159 D CB 0.316 40.732 40.800 -0.640 0.000 0.939 159 D HN 0.273 nan 8.370 nan 0.000 0.510 160 S N -0.934 114.803 115.700 0.063 0.000 2.566 160 S HA 0.245 4.716 4.470 0.001 0.000 0.234 160 S C 2.123 176.827 174.600 0.174 0.000 1.075 160 S CA 0.546 58.812 58.200 0.109 0.000 0.926 160 S CB -0.295 62.953 63.200 0.080 0.000 0.811 160 S HN 0.141 nan 8.310 nan 0.000 0.518 161 A N 1.744 124.673 122.820 0.183 0.000 2.131 161 A HA -0.030 4.290 4.320 0.001 0.000 0.220 161 A C 2.282 179.972 177.584 0.176 0.000 1.158 161 A CA 2.196 54.378 52.037 0.241 0.000 0.665 161 A CB -1.516 17.598 19.000 0.190 0.000 0.795 161 A HN 0.836 nan 8.150 nan 0.000 0.460 162 T N -2.767 111.863 114.554 0.128 0.000 2.770 162 T HA -0.060 4.291 4.350 0.001 0.000 0.258 162 T C 1.710 176.328 174.700 -0.138 0.000 1.039 162 T CA 1.015 63.092 62.100 -0.037 0.000 1.143 162 T CB -0.941 67.947 68.868 0.032 0.000 0.866 162 T HN 0.042 nan 8.240 nan 0.000 0.428 163 V N 1.885 121.880 119.914 0.135 0.000 2.220 163 V HA -0.234 3.887 4.120 0.001 0.000 0.250 163 V C 2.178 178.303 176.094 0.053 0.000 1.053 163 V CA 2.578 64.963 62.300 0.141 0.000 1.019 163 V CB -1.070 30.875 31.823 0.203 0.000 0.646 163 V HN 0.525 nan 8.190 nan 0.000 0.455 164 F N 1.224 121.168 119.950 -0.010 0.000 2.111 164 F HA -0.313 4.215 4.527 0.001 0.000 0.300 164 F C 2.142 177.926 175.800 -0.027 0.000 1.088 164 F CA 1.952 59.935 58.000 -0.029 0.000 1.243 164 F CB -0.677 38.295 39.000 -0.047 0.000 0.996 164 F HN 0.114 nan 8.300 nan 0.000 0.483 165 A N 0.454 123.198 122.820 -0.127 0.000 1.902 165 A HA -0.156 4.164 4.320 0.001 0.000 0.217 165 A C 2.335 179.739 177.584 -0.300 0.000 1.181 165 A CA 1.782 53.701 52.037 -0.196 0.000 0.623 165 A CB -1.164 17.698 19.000 -0.231 0.000 0.818 165 A HN 0.614 nan 8.150 nan 0.000 0.443 166 L N -1.162 119.737 121.223 -0.539 0.000 2.049 166 L HA -0.085 4.255 4.340 0.001 0.000 0.203 166 L C 2.629 179.323 176.870 -0.294 0.000 1.074 166 L CA 1.678 56.217 54.840 -0.502 0.000 0.749 166 L CB -0.448 41.285 42.059 -0.543 0.000 0.907 166 L HN 0.398 nan 8.230 nan 0.000 0.439 167 S N -0.682 114.878 115.700 -0.233 0.000 2.390 167 S HA -0.315 4.156 4.470 0.001 0.000 0.234 167 S C 1.886 176.331 174.600 -0.258 0.000 1.063 167 S CA 2.536 60.627 58.200 -0.182 0.000 1.108 167 S CB -0.534 62.594 63.200 -0.120 0.000 0.975 167 S HN 0.656 nan 8.310 nan 0.000 0.442 168 T N 2.507 116.810 114.554 -0.418 0.000 2.777 168 T HA -0.024 4.327 4.350 0.001 0.000 0.266 168 T C 1.932 176.443 174.700 -0.316 0.000 1.040 168 T CA 1.438 63.221 62.100 -0.529 0.000 1.141 168 T CB -0.244 68.042 68.868 -0.969 0.000 0.868 168 T HN 0.307 nan 8.240 nan 0.000 0.444 169 M N 0.658 120.135 119.600 -0.205 0.000 2.082 169 M HA -0.072 4.409 4.480 0.001 0.000 0.258 169 M C 2.371 178.698 176.300 0.046 0.000 1.071 169 M CA 1.716 56.992 55.300 -0.041 0.000 1.103 169 M CB -1.203 31.165 32.600 -0.386 0.000 1.307 169 M HN 0.273 nan 8.290 nan 0.000 0.409 170 I N 0.202 120.752 120.570 -0.034 0.000 2.099 170 I HA -0.213 3.957 4.170 0.001 0.000 0.239 170 I C 1.553 177.637 176.117 -0.055 0.000 1.066 170 I CA 0.622 61.883 61.300 -0.065 0.000 1.324 170 I CB -0.488 37.340 38.000 -0.287 0.000 1.037 170 I HN 0.335 nan 8.210 nan 0.000 0.401 171 S N 0.632 116.294 115.700 -0.064 0.000 2.549 171 S HA -0.053 4.417 4.470 0.001 0.000 0.278 171 S C 1.009 175.601 174.600 -0.013 0.000 1.344 171 S CA 0.129 58.305 58.200 -0.039 0.000 1.025 171 S CB 0.852 64.011 63.200 -0.067 0.000 0.851 171 S HN 0.418 nan 8.310 nan 0.000 0.530 172 S N 0.635 116.327 115.700 -0.015 0.000 2.554 172 S HA 0.373 4.843 4.470 0.001 0.000 0.227 172 S C 0.244 174.833 174.600 -0.019 0.000 1.050 172 S CA -0.468 57.727 58.200 -0.009 0.000 0.927 172 S CB -0.241 62.944 63.200 -0.024 0.000 0.859 172 S HN 0.700 nan 8.310 nan 0.000 0.494 173 I N 2.346 122.894 120.570 -0.036 0.000 2.439 173 I HA 0.413 4.583 4.170 0.001 0.000 0.283 173 I C -1.133 174.945 176.117 -0.064 0.000 1.023 173 I CA -0.367 60.896 61.300 -0.062 0.000 1.100 173 I CB 1.981 39.938 38.000 -0.072 0.000 1.238 173 I HN 0.069 nan 8.210 nan 0.000 0.445 174 Q N 6.728 126.472 119.800 -0.094 0.000 2.381 174 Q HA 0.384 4.725 4.340 0.001 0.000 0.263 174 Q C -1.275 174.676 176.000 -0.082 0.000 1.030 174 Q CA -0.574 55.169 55.803 -0.100 0.000 0.772 174 Q CB 1.755 30.381 28.738 -0.187 0.000 1.232 174 Q HN 0.537 nan 8.270 nan 0.000 0.476 175 V N 4.401 124.310 119.914 -0.009 0.000 2.348 175 V HA 0.429 4.550 4.120 0.001 0.000 0.270 175 V C -1.256 174.934 176.094 0.159 0.000 1.037 175 V CA -0.472 61.852 62.300 0.041 0.000 0.872 175 V CB 0.547 32.393 31.823 0.037 0.000 1.002 175 V HN 0.868 nan 8.190 nan 0.000 0.464 176 Y N 5.958 126.265 120.300 0.011 0.000 2.504 176 Y HA 0.349 4.900 4.550 0.001 0.000 0.351 176 Y C 0.815 176.778 175.900 0.105 0.000 0.988 176 Y CA -0.488 57.667 58.100 0.092 0.000 1.239 176 Y CB 0.697 39.233 38.460 0.127 0.000 1.128 176 Y HN 0.931 nan 8.280 nan 0.000 0.525 177 N N 7.022 125.759 118.700 0.062 0.000 2.663 177 N HA 0.207 4.947 4.740 0.001 0.000 0.250 177 N C -1.478 173.918 175.510 -0.190 0.000 1.129 177 N CA -0.165 52.862 53.050 -0.038 0.000 0.995 177 N CB 0.196 38.688 38.487 0.008 0.000 1.324 177 N HN 0.615 nan 8.380 nan 0.000 0.512 178 L N 1.326 122.431 121.223 -0.197 0.000 2.399 178 L HA 0.337 4.678 4.340 0.001 0.000 0.265 178 L C 1.313 178.135 176.870 -0.081 0.000 1.089 178 L CA -0.577 54.126 54.840 -0.227 0.000 0.802 178 L CB 1.479 43.422 42.059 -0.194 0.000 1.180 178 L HN 0.465 nan 8.230 nan 0.000 0.454 179 S N 0.204 115.868 115.700 -0.060 0.000 2.324 179 S HA -0.012 4.459 4.470 0.001 0.000 0.210 179 S C 1.159 175.789 174.600 0.050 0.000 1.027 179 S CA 0.931 59.125 58.200 -0.010 0.000 0.945 179 S CB 0.187 63.377 63.200 -0.017 0.000 0.908 179 S HN 0.752 nan 8.310 nan 0.000 0.496 180 Q N -0.321 119.528 119.800 0.081 0.000 2.140 180 Q HA 0.429 4.770 4.340 0.001 0.000 0.227 180 Q C -0.487 175.658 176.000 0.242 0.000 0.798 180 Q CA -0.198 55.700 55.803 0.157 0.000 0.987 180 Q CB 0.991 29.809 28.738 0.132 0.000 1.161 180 Q HN 0.315 nan 8.270 nan 0.000 0.480 181 N N -0.483 118.333 118.700 0.193 0.000 3.127 181 N HA 0.149 4.890 4.740 0.001 0.000 0.239 181 N C -1.600 174.012 175.510 0.171 0.000 1.407 181 N CA -0.229 52.995 53.050 0.290 0.000 0.891 181 N CB 2.432 41.085 38.487 0.277 0.000 1.447 181 N HN -0.205 nan 8.380 nan 0.000 0.507 182 V N 2.851 122.884 119.914 0.197 0.000 2.284 182 V HA 0.241 4.362 4.120 0.001 0.000 0.260 182 V C 0.456 176.539 176.094 -0.019 0.000 1.084 182 V CA -0.572 61.719 62.300 -0.016 0.000 0.894 182 V CB 0.315 32.022 31.823 -0.192 0.000 1.119 182 V HN 0.421 nan 8.190 nan 0.000 0.484 183 Q N 2.838 122.641 119.800 0.005 0.000 2.373 183 Q HA 0.199 4.539 4.340 0.001 0.000 0.255 183 Q C 0.702 176.710 176.000 0.013 0.000 0.980 183 Q CA -0.334 55.481 55.803 0.019 0.000 0.882 183 Q CB 1.461 30.220 28.738 0.035 0.000 1.249 183 Q HN 0.553 nan 8.270 nan 0.000 0.438 184 E N 1.792 121.996 120.200 0.007 0.000 2.463 184 E HA -0.194 4.157 4.350 0.001 0.000 0.201 184 E C 1.075 177.686 176.600 0.019 0.000 1.045 184 E CA 1.254 57.656 56.400 0.004 0.000 0.872 184 E CB 0.049 29.747 29.700 -0.002 0.000 0.797 184 E HN 0.721 nan 8.360 nan 0.000 0.538 185 D N 0.196 120.618 120.400 0.037 0.000 2.240 185 D HA -0.118 4.522 4.640 0.001 0.000 0.206 185 D C 1.303 177.673 176.300 0.117 0.000 0.963 185 D CA 0.627 54.651 54.000 0.040 0.000 0.863 185 D CB 0.153 40.986 40.800 0.054 0.000 0.973 185 D HN -0.165 nan 8.370 nan 0.000 0.501 186 D N 0.553 121.067 120.400 0.190 0.000 2.117 186 D HA -0.094 4.547 4.640 0.001 0.000 0.197 186 D C 2.215 178.715 176.300 0.333 0.000 0.987 186 D CA 0.681 54.898 54.000 0.363 0.000 0.829 186 D CB -0.182 40.731 40.800 0.188 0.000 0.961 186 D HN 0.337 nan 8.370 nan 0.000 0.460 187 L N 0.570 121.889 121.223 0.159 0.000 2.191 187 L HA -0.156 4.185 4.340 0.001 0.000 0.212 187 L C 2.356 179.308 176.870 0.138 0.000 1.103 187 L CA 0.847 55.773 54.840 0.143 0.000 0.769 187 L CB -0.420 41.672 42.059 0.055 0.000 0.908 187 L HN 0.026 nan 8.230 nan 0.000 0.438 188 Q N -0.277 119.567 119.800 0.074 0.000 2.167 188 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 188 Q C 2.026 178.005 176.000 -0.034 0.000 0.970 188 Q CA 1.351 57.147 55.803 -0.013 0.000 0.855 188 Q CB -0.261 28.421 28.738 -0.093 0.000 0.911 188 Q HN 0.608 nan 8.270 nan 0.000 0.438 189 H N -0.560 118.537 119.070 0.045 0.000 2.518 189 H HA -0.105 4.451 4.556 0.001 0.000 0.292 189 H C 1.386 176.788 175.328 0.123 0.000 1.068 189 H CA 0.774 56.837 56.048 0.026 0.000 1.275 189 H CB 0.272 29.923 29.762 -0.185 0.000 1.375 189 H HN 0.046 nan 8.280 nan 0.000 0.563 190 L N -0.484 120.895 121.223 0.259 0.000 2.463 190 L HA 0.004 4.345 4.340 0.001 0.000 0.219 190 L C 2.355 179.324 176.870 0.165 0.000 1.088 190 L CA 0.725 55.761 54.840 0.326 0.000 0.849 190 L CB -0.393 41.885 42.059 0.364 0.000 1.012 190 L HN 0.158 nan 8.230 nan 0.000 0.468 191 Q N 0.518 120.358 119.800 0.067 0.000 2.118 191 Q HA -0.258 4.082 4.340 0.001 0.000 0.211 191 Q C 2.056 178.011 176.000 -0.075 0.000 0.998 191 Q CA 2.213 58.018 55.803 0.003 0.000 0.872 191 Q CB -0.530 28.187 28.738 -0.035 0.000 0.925 191 Q HN 0.511 nan 8.270 nan 0.000 0.414 192 L N -0.979 120.108 121.223 -0.227 0.000 2.030 192 L HA -0.265 4.076 4.340 0.001 0.000 0.222 192 L C 2.275 178.981 176.870 -0.274 0.000 1.082 192 L CA 1.986 56.594 54.840 -0.387 0.000 0.785 192 L CB -0.907 40.697 42.059 -0.757 0.000 0.895 192 L HN 0.241 nan 8.230 nan 0.000 0.439 193 F N -0.025 119.998 119.950 0.121 0.000 2.293 193 F HA -0.113 4.415 4.527 0.001 0.000 0.297 193 F C 2.948 178.874 175.800 0.211 0.000 1.089 193 F CA 1.283 59.404 58.000 0.203 0.000 1.377 193 F CB -1.516 37.600 39.000 0.193 0.000 1.051 193 F HN 0.166 nan 8.300 nan 0.000 0.511 194 T N -1.939 112.786 114.554 0.285 0.000 2.897 194 T HA -0.180 4.170 4.350 0.001 0.000 0.271 194 T C 1.643 176.383 174.700 0.067 0.000 1.084 194 T CA 1.429 63.630 62.100 0.170 0.000 1.123 194 T CB -0.274 68.623 68.868 0.049 0.000 0.865 194 T HN 0.257 nan 8.240 nan 0.000 0.496 195 E N 0.160 120.390 120.200 0.049 0.000 2.028 195 E HA -0.041 4.310 4.350 0.001 0.000 0.190 195 E C 1.781 178.426 176.600 0.076 0.000 0.984 195 E CA 1.085 57.488 56.400 0.005 0.000 0.800 195 E CB -0.546 29.123 29.700 -0.050 0.000 0.758 195 E HN 0.745 nan 8.360 nan 0.000 0.448 196 Y N 1.542 121.855 120.300 0.022 0.000 2.009 196 Y HA -0.289 4.262 4.550 0.001 0.000 0.260 196 Y C 2.426 178.337 175.900 0.019 0.000 1.118 196 Y CA 2.247 60.367 58.100 0.034 0.000 1.087 196 Y CB -0.911 37.615 38.460 0.110 0.000 0.970 196 Y HN 0.101 nan 8.280 nan 0.000 0.481 197 G N 0.950 109.757 108.800 0.011 0.000 2.853 197 G HA2 -0.509 3.452 3.960 0.001 0.000 0.234 197 G HA3 -0.509 3.452 3.960 0.001 0.000 0.234 197 G C 1.573 176.348 174.900 -0.207 0.000 1.198 197 G CA 2.540 47.553 45.100 -0.146 0.000 0.767 197 G HN 0.668 nan 8.290 nan 0.000 0.657 198 R N 0.495 120.954 120.500 -0.068 0.000 2.117 198 R HA -0.095 4.245 4.340 0.001 0.000 0.243 198 R C 2.408 178.636 176.300 -0.120 0.000 1.143 198 R CA 2.242 58.307 56.100 -0.057 0.000 0.968 198 R CB -0.645 29.665 30.300 0.016 0.000 0.863 198 R HN 0.581 nan 8.270 nan 0.000 0.444 199 L N -1.455 119.677 121.223 -0.152 0.000 2.354 199 L HA 0.430 4.771 4.340 0.001 0.000 0.212 199 L C 2.445 179.157 176.870 -0.263 0.000 1.091 199 L CA 0.923 55.665 54.840 -0.164 0.000 0.828 199 L CB -1.277 40.728 42.059 -0.091 0.000 0.973 199 L HN 0.127 nan 8.230 nan 0.000 0.461 200 A N 0.503 123.060 122.820 -0.439 0.000 1.865 200 A HA -0.242 4.078 4.320 0.001 0.000 0.217 200 A C 2.433 179.774 177.584 -0.404 0.000 1.191 200 A CA 2.490 54.189 52.037 -0.564 0.000 0.623 200 A CB -0.714 17.575 19.000 -1.184 0.000 0.826 200 A HN 0.486 nan 8.150 nan 0.000 0.444 201 M N 0.043 119.426 119.600 -0.362 0.000 2.110 201 M HA -0.280 4.201 4.480 0.001 0.000 0.257 201 M C 2.110 178.216 176.300 -0.322 0.000 1.071 201 M CA 2.529 57.669 55.300 -0.267 0.000 1.096 201 M CB -0.472 32.025 32.600 -0.171 0.000 1.300 201 M HN 0.690 nan 8.290 nan 0.000 0.411 202 E N -0.941 119.082 120.200 -0.294 0.000 2.510 202 E HA -0.221 4.129 4.350 0.001 0.000 0.202 202 E C 1.354 177.599 176.600 -0.593 0.000 1.072 202 E CA 1.021 57.200 56.400 -0.368 0.000 0.883 202 E CB -0.387 29.195 29.700 -0.197 0.000 0.818 202 E HN 0.631 nan 8.360 nan 0.000 0.548 203 E N 0.388 120.277 120.200 -0.518 0.000 2.489 203 E HA 0.004 4.355 4.350 0.001 0.000 0.204 203 E C 0.592 176.914 176.600 -0.464 0.000 1.006 203 E CA 0.902 57.031 56.400 -0.453 0.000 0.936 203 E CB 0.811 30.366 29.700 -0.243 0.000 1.002 203 E HN 0.420 nan 8.360 nan 0.000 0.488 204 T N -3.785 110.456 114.554 -0.521 0.000 3.253 204 T HA 0.108 4.459 4.350 0.001 0.000 0.299 204 T C 0.490 175.164 174.700 -0.044 0.000 0.927 204 T CA -0.309 61.669 62.100 -0.205 0.000 0.926 204 T CB -0.607 68.198 68.868 -0.105 0.000 1.183 204 T HN 0.098 nan 8.240 nan 0.000 0.557 205 F N 0.583 120.502 119.950 -0.051 0.000 3.059 205 F HA -0.195 4.332 4.527 0.001 0.000 0.290 205 F C 0.242 176.015 175.800 -0.045 0.000 0.786 205 F CA 0.501 58.476 58.000 -0.042 0.000 1.060 205 F CB -2.099 36.884 39.000 -0.029 0.000 1.327 205 F HN 0.362 nan 8.300 nan 0.000 0.409 206 L N -0.802 120.436 121.223 0.024 0.000 2.333 206 L HA 0.447 4.787 4.340 0.001 0.000 0.263 206 L C 0.389 177.218 176.870 -0.069 0.000 1.014 206 L CA -1.320 53.518 54.840 -0.003 0.000 0.820 206 L CB 1.825 43.884 42.059 0.000 0.000 1.352 206 L HN -0.192 nan 8.230 nan 0.000 0.421 207 K N 2.340 122.708 120.400 -0.053 0.000 2.412 207 K HA 0.103 4.424 4.320 0.001 0.000 0.281 207 K C -1.643 174.863 176.600 -0.156 0.000 1.027 207 K CA -1.161 55.077 56.287 -0.083 0.000 0.989 207 K CB 0.855 33.342 32.500 -0.022 0.000 0.935 207 K HN 0.322 nan 8.250 nan 0.000 0.475 208 P HA 0.000 nan 4.420 nan 0.000 0.245 208 P C -0.520 176.422 177.300 -0.597 0.000 1.206 208 P CA 0.633 63.450 63.100 -0.472 0.000 0.781 208 P CB 0.392 31.667 31.700 -0.707 0.000 0.994 209 F N -0.613 119.173 119.950 -0.275 0.000 2.556 209 F HA 0.371 4.899 4.527 0.001 0.000 0.314 209 F C 1.411 177.102 175.800 -0.183 0.000 1.106 209 F CA -0.743 57.034 58.000 -0.372 0.000 0.911 209 F CB 1.815 40.215 39.000 -1.000 0.000 1.190 209 F HN -0.367 nan 8.300 nan 0.000 0.448 210 Q N 1.191 121.074 119.800 0.138 0.000 1.669 210 Q HA 0.208 4.549 4.340 0.001 0.000 0.410 210 Q C 0.016 176.097 176.000 0.135 0.000 0.936 210 Q CA 0.816 56.672 55.803 0.089 0.000 0.895 210 Q CB -0.070 28.689 28.738 0.034 0.000 0.941 210 Q HN 0.663 nan 8.270 nan 0.000 0.409 211 S N -0.478 115.271 115.700 0.082 0.000 2.536 211 S HA 0.688 5.159 4.470 0.001 0.000 0.298 211 S C -1.232 173.339 174.600 -0.049 0.000 1.083 211 S CA -0.921 57.299 58.200 0.032 0.000 0.995 211 S CB 1.590 64.754 63.200 -0.061 0.000 1.058 211 S HN 0.235 nan 8.310 nan 0.000 0.488 212 L N 2.112 123.223 121.223 -0.186 0.000 2.381 212 L HA 0.711 5.051 4.340 0.001 0.000 0.274 212 L C -1.850 174.801 176.870 -0.365 0.000 0.988 212 L CA -0.717 53.867 54.840 -0.428 0.000 0.824 212 L CB 1.211 42.703 42.059 -0.945 0.000 1.263 212 L HN 0.796 nan 8.230 nan 0.000 0.410 213 I N 5.045 125.454 120.570 -0.268 0.000 2.389 213 I HA 0.365 4.536 4.170 0.001 0.000 0.288 213 I C -0.901 175.183 176.117 -0.055 0.000 0.999 213 I CA -0.204 61.049 61.300 -0.079 0.000 1.129 213 I CB 1.242 39.303 38.000 0.101 0.000 1.288 213 I HN 0.305 nan 8.210 nan 0.000 0.444 214 F N 6.651 126.690 119.950 0.148 0.000 2.404 214 F HA 0.351 4.878 4.527 0.001 0.000 0.359 214 F C -0.006 175.868 175.800 0.122 0.000 1.134 214 F CA -0.494 57.590 58.000 0.139 0.000 1.160 214 F CB 0.845 39.922 39.000 0.128 0.000 1.186 214 F HN 0.269 nan 8.300 nan 0.000 0.526 215 L N 5.805 127.186 121.223 0.264 0.000 2.264 215 L HA 0.466 4.806 4.340 0.001 0.000 0.287 215 L C -0.728 176.206 176.870 0.108 0.000 1.039 215 L CA -0.369 54.574 54.840 0.170 0.000 0.829 215 L CB 0.731 42.856 42.059 0.111 0.000 1.211 215 L HN 0.258 nan 8.230 nan 0.000 0.427 216 V N 6.849 126.811 119.914 0.081 0.000 2.389 216 V HA 0.293 4.414 4.120 0.001 0.000 0.264 216 V C 1.343 177.502 176.094 0.108 0.000 1.049 216 V CA -0.494 61.833 62.300 0.046 0.000 0.932 216 V CB 0.690 32.455 31.823 -0.097 0.000 1.011 216 V HN 0.726 nan 8.190 nan 0.000 0.475 217 R N 2.353 122.913 120.500 0.101 0.000 2.057 217 R HA 0.016 4.357 4.340 0.001 0.000 0.229 217 R C 0.502 176.889 176.300 0.146 0.000 1.136 217 R CA 1.109 57.277 56.100 0.113 0.000 0.952 217 R CB 0.001 30.330 30.300 0.049 0.000 0.848 217 R HN 0.634 nan 8.270 nan 0.000 0.430 218 D N -0.240 120.236 120.400 0.128 0.000 3.123 218 D HA 0.008 4.649 4.640 0.001 0.000 0.305 218 D C -0.525 175.885 176.300 0.183 0.000 1.373 218 D CA -0.230 53.845 54.000 0.124 0.000 0.889 218 D CB -0.279 40.545 40.800 0.040 0.000 1.070 218 D HN 0.174 nan 8.370 nan 0.000 0.494 219 W N 1.284 122.616 121.300 0.054 0.000 2.417 219 W HA -0.009 4.651 4.660 0.001 0.000 0.332 219 W C -0.358 176.112 176.519 -0.081 0.000 1.413 219 W CA 0.544 57.876 57.345 -0.022 0.000 1.299 219 W CB 0.604 30.050 29.460 -0.024 0.000 1.304 219 W HN -0.085 nan 8.180 nan 0.000 0.565 220 S N 6.524 121.563 115.700 -1.102 0.000 2.617 220 S HA 0.226 4.697 4.470 0.001 0.000 0.237 220 S C -0.929 172.647 174.600 -1.707 0.000 1.142 220 S CA -0.364 57.190 58.200 -1.076 0.000 1.167 220 S CB -0.451 62.286 63.200 -0.770 0.000 1.068 220 S HN 0.403 nan 8.310 nan 0.000 0.470 221 F N 0.165 119.328 119.950 -1.311 0.000 2.566 221 F HA 0.361 4.889 4.527 0.001 0.000 0.352 221 F C -2.439 172.909 175.800 -0.753 0.000 1.534 221 F CA -1.828 55.401 58.000 -1.284 0.000 1.097 221 F CB 0.617 38.776 39.000 -1.401 0.000 1.488 221 F HN -0.006 nan 8.300 nan 0.000 0.562 222 P HA -0.199 nan 4.420 nan 0.000 0.219 222 P C 1.381 178.680 177.300 -0.001 0.000 1.146 222 P CA 1.549 64.550 63.100 -0.164 0.000 0.808 222 P CB -0.258 31.339 31.700 -0.171 0.000 0.779 223 Y N -1.256 119.046 120.300 0.002 0.000 2.497 223 Y HA -0.002 4.548 4.550 0.001 0.000 0.292 223 Y C 2.130 178.023 175.900 -0.013 0.000 1.137 223 Y CA 0.586 58.687 58.100 0.002 0.000 1.285 223 Y CB -0.947 37.508 38.460 -0.008 0.000 0.991 223 Y HN 0.059 nan 8.280 nan 0.000 0.556 224 E N 0.103 120.145 120.200 -0.264 0.000 2.101 224 E HA 0.167 4.517 4.350 0.001 0.000 0.194 224 E C -0.691 175.760 176.600 -0.248 0.000 0.950 224 E CA -0.071 56.108 56.400 -0.369 0.000 0.917 224 E CB 0.264 29.586 29.700 -0.630 0.000 0.963 224 E HN 0.159 nan 8.360 nan 0.000 0.476 225 F N 1.009 121.076 119.950 0.194 0.000 2.482 225 F HA 0.432 4.959 4.527 0.001 0.000 0.331 225 F C 0.350 176.105 175.800 -0.075 0.000 1.115 225 F CA -1.026 57.003 58.000 0.048 0.000 0.955 225 F CB 1.755 40.740 39.000 -0.025 0.000 1.136 225 F HN -0.091 nan 8.300 nan 0.000 0.452 226 S N 1.469 117.189 115.700 0.033 0.000 2.600 226 S HA 0.344 4.815 4.470 0.001 0.000 0.265 226 S C -0.572 173.869 174.600 -0.265 0.000 1.325 226 S CA -0.336 57.801 58.200 -0.104 0.000 1.002 226 S CB 0.317 63.493 63.200 -0.040 0.000 0.921 226 S HN 0.324 nan 8.310 nan 0.000 0.554 227 Y N 1.412 121.644 120.300 -0.113 0.000 2.457 227 Y HA 0.455 5.006 4.550 0.001 0.000 0.341 227 Y C 1.350 176.958 175.900 -0.486 0.000 1.240 227 Y CA 1.212 59.166 58.100 -0.243 0.000 1.437 227 Y CB -0.025 38.376 38.460 -0.098 0.000 1.328 227 Y HN 1.019 nan 8.280 nan 0.000 0.588 228 G N 0.059 108.421 108.800 -0.731 0.000 2.582 228 G HA2 0.055 4.015 3.960 0.001 0.000 0.222 228 G HA3 0.055 4.015 3.960 0.001 0.000 0.222 228 G C 0.448 174.445 174.900 -1.506 0.000 1.311 228 G CA -0.113 44.017 45.100 -1.617 0.000 0.915 228 G HN 1.060 nan 8.290 nan 0.000 0.528 229 A N -0.958 121.066 122.820 -1.327 0.000 1.984 229 A HA 0.406 4.726 4.320 0.001 0.000 0.214 229 A C 1.160 178.518 177.584 -0.377 0.000 1.173 229 A CA 1.865 53.453 52.037 -0.748 0.000 0.673 229 A CB -0.167 18.392 19.000 -0.735 0.000 0.830 229 A HN 0.933 nan 8.150 nan 0.000 0.453 230 D N -0.750 119.446 120.400 -0.340 0.000 2.344 230 D HA 0.423 5.064 4.640 0.001 0.000 0.253 230 D C 1.055 177.223 176.300 -0.219 0.000 1.255 230 D CA 1.471 55.356 54.000 -0.192 0.000 0.894 230 D CB 0.260 40.984 40.800 -0.127 0.000 1.067 230 D HN 0.431 nan 8.370 nan 0.000 0.492 231 G N 2.917 111.604 108.800 -0.188 0.000 2.953 231 G HA2 -0.246 3.715 3.960 0.001 0.000 0.201 231 G HA3 -0.246 3.715 3.960 0.001 0.000 0.201 231 G C 1.363 176.093 174.900 -0.283 0.000 1.501 231 G CA 0.262 45.246 45.100 -0.192 0.000 1.094 231 G HN 0.698 nan 8.290 nan 0.000 0.555 232 G N 1.319 109.896 108.800 -0.372 0.000 2.516 232 G HA2 0.209 4.169 3.960 0.001 0.000 0.221 232 G HA3 0.209 4.169 3.960 0.001 0.000 0.221 232 G C 1.842 176.653 174.900 -0.149 0.000 1.107 232 G CA 2.851 47.742 45.100 -0.349 0.000 0.747 232 G HN 1.662 nan 8.290 nan 0.000 0.567 233 A N 1.059 123.795 122.820 -0.140 0.000 1.874 233 A HA 0.119 4.440 4.320 0.001 0.000 0.214 233 A C 2.275 179.775 177.584 -0.139 0.000 1.189 233 A CA 1.532 53.531 52.037 -0.064 0.000 0.615 233 A CB -0.189 18.796 19.000 -0.024 0.000 0.830 233 A HN 0.373 nan 8.150 nan 0.000 0.443 234 K N -1.089 119.176 120.400 -0.224 0.000 2.283 234 K HA -0.059 4.262 4.320 0.001 0.000 0.202 234 K C 1.669 177.880 176.600 -0.648 0.000 1.048 234 K CA 1.321 57.411 56.287 -0.328 0.000 0.948 234 K CB -0.312 32.028 32.500 -0.267 0.000 0.742 234 K HN 0.534 nan 8.250 nan 0.000 0.458 235 F N 1.899 121.293 119.950 -0.926 0.000 2.098 235 F HA -0.135 4.393 4.527 0.001 0.000 0.294 235 F C 1.944 177.451 175.800 -0.488 0.000 1.107 235 F CA 0.790 58.133 58.000 -1.096 0.000 1.234 235 F CB -0.300 38.233 39.000 -0.779 0.000 1.002 235 F HN -0.132 nan 8.300 nan 0.000 0.472 236 L N 1.345 122.372 121.223 -0.328 0.000 2.083 236 L HA -0.162 4.178 4.340 0.001 0.000 0.209 236 L C 2.138 178.838 176.870 -0.285 0.000 1.083 236 L CA 1.780 56.437 54.840 -0.305 0.000 0.752 236 L CB -1.165 40.898 42.059 0.008 0.000 0.899 236 L HN 0.317 nan 8.230 nan 0.000 0.433 237 E N -0.536 119.533 120.200 -0.217 0.000 2.035 237 E HA -0.278 4.072 4.350 0.001 0.000 0.204 237 E C 2.048 178.529 176.600 -0.198 0.000 1.025 237 E CA 1.685 57.991 56.400 -0.155 0.000 0.835 237 E CB -0.204 29.417 29.700 -0.131 0.000 0.764 237 E HN 0.322 nan 8.360 nan 0.000 0.457 238 K N 0.682 120.917 120.400 -0.274 0.000 2.103 238 K HA -0.098 4.222 4.320 0.001 0.000 0.207 238 K C 2.041 178.508 176.600 -0.220 0.000 1.048 238 K CA 0.953 57.120 56.287 -0.200 0.000 0.930 238 K CB -0.292 32.128 32.500 -0.134 0.000 0.716 238 K HN 0.129 nan 8.250 nan 0.000 0.444 239 R N 0.575 120.850 120.500 -0.375 0.000 2.073 239 R HA -0.032 4.309 4.340 0.001 0.000 0.234 239 R C 2.554 178.735 176.300 -0.200 0.000 1.134 239 R CA 0.923 56.824 56.100 -0.330 0.000 0.952 239 R CB -0.706 29.284 30.300 -0.518 0.000 0.850 239 R HN 0.144 nan 8.270 nan 0.000 0.433 240 L N 0.971 122.085 121.223 -0.183 0.000 1.933 240 L HA -0.201 4.139 4.340 0.001 0.000 0.220 240 L C 1.564 178.398 176.870 -0.060 0.000 1.078 240 L CA 1.343 56.127 54.840 -0.094 0.000 0.773 240 L CB -0.671 41.358 42.059 -0.050 0.000 0.890 240 L HN 0.045 nan 8.230 nan 0.000 0.434 254 R N 2.394 122.957 120.500 0.104 0.000 2.084 254 R HA 0.239 4.580 4.340 0.001 0.000 0.209 254 R C 2.000 178.338 176.300 0.063 0.000 1.173 254 R CA 1.519 57.662 56.100 0.070 0.000 1.053 254 R CB -0.109 30.220 30.300 0.049 0.000 0.948 254 R HN 0.770 nan 8.270 nan 0.000 0.460 255 K N 0.090 120.466 120.400 -0.040 0.000 2.077 255 K HA -0.240 4.080 4.320 0.001 0.000 0.213 255 K C 1.667 178.204 176.600 -0.105 0.000 1.051 255 K CA 2.313 58.516 56.287 -0.140 0.000 0.929 255 K CB -0.307 31.969 32.500 -0.374 0.000 0.715 255 K HN 0.380 nan 8.250 nan 0.000 0.451 256 H N -0.489 118.647 119.070 0.110 0.000 2.403 256 H HA -0.008 4.549 4.556 0.001 0.000 0.298 256 H C 1.950 177.369 175.328 0.151 0.000 1.059 256 H CA 0.901 57.023 56.048 0.122 0.000 1.363 256 H CB 0.040 29.869 29.762 0.111 0.000 1.410 256 H HN 0.131 nan 8.280 nan 0.000 0.528 257 I N 0.884 121.585 120.570 0.218 0.000 2.194 257 I HA -0.311 3.859 4.170 0.001 0.000 0.246 257 I C 1.575 177.760 176.117 0.114 0.000 1.093 257 I CA 1.850 63.236 61.300 0.144 0.000 1.355 257 I CB -0.297 37.692 38.000 -0.018 0.000 1.046 257 I HN 0.316 nan 8.210 nan 0.000 0.413 258 H N -1.481 117.707 119.070 0.196 0.000 2.502 258 H HA 0.018 4.575 4.556 0.001 0.000 0.283 258 H C 2.435 177.854 175.328 0.152 0.000 1.015 258 H CA 0.989 57.136 56.048 0.166 0.000 1.298 258 H CB -0.038 29.784 29.762 0.101 0.000 1.411 258 H HN 0.209 nan 8.280 nan 0.000 0.556 259 S N -0.403 115.441 115.700 0.240 0.000 2.374 259 S HA -0.222 4.249 4.470 0.001 0.000 0.227 259 S C 2.110 176.793 174.600 0.139 0.000 1.037 259 S CA 1.498 59.799 58.200 0.168 0.000 1.024 259 S CB -0.295 63.007 63.200 0.170 0.000 0.861 259 S HN 0.563 nan 8.310 nan 0.000 0.456 260 C N -0.752 118.653 119.300 0.175 0.000 2.518 260 C HA 0.387 4.847 4.460 0.001 0.000 0.283 260 C C 0.616 175.561 174.990 -0.075 0.000 1.351 260 C CA -0.675 58.381 59.018 0.063 0.000 1.745 260 C CB -0.841 26.964 27.740 0.109 0.000 2.107 260 C HN 0.366 nan 8.230 nan 0.000 0.502 261 F N 1.135 121.165 119.950 0.134 0.000 2.443 261 F HA 0.297 4.825 4.527 0.001 0.000 0.335 261 F C 1.400 177.253 175.800 0.089 0.000 1.104 261 F CA -0.331 57.719 58.000 0.083 0.000 1.013 261 F CB 1.034 40.009 39.000 -0.043 0.000 1.136 261 F HN -0.071 nan 8.300 nan 0.000 0.470 262 T N 0.499 115.183 114.554 0.217 0.000 2.812 262 T HA -0.076 4.274 4.350 0.001 0.000 0.264 262 T C 0.291 175.078 174.700 0.144 0.000 1.042 262 T CA 1.032 63.217 62.100 0.142 0.000 1.140 262 T CB -0.267 68.650 68.868 0.081 0.000 0.870 262 T HN 0.362 nan 8.240 nan 0.000 0.445 263 N N 0.394 119.178 118.700 0.140 0.000 2.577 263 N HA 0.430 5.170 4.740 0.001 0.000 0.275 263 N C -1.626 173.916 175.510 0.053 0.000 1.091 263 N CA -0.230 52.873 53.050 0.088 0.000 0.843 263 N CB 1.285 39.782 38.487 0.017 0.000 1.295 263 N HN 0.184 nan 8.380 nan 0.000 0.530 264 I N 1.930 122.547 120.570 0.079 0.000 2.321 264 I HA 0.470 4.640 4.170 0.001 0.000 0.291 264 I C -0.101 176.066 176.117 0.084 0.000 0.998 264 I CA -0.372 60.923 61.300 -0.008 0.000 1.227 264 I CB 0.988 38.965 38.000 -0.038 0.000 1.368 264 I HN 0.464 nan 8.210 nan 0.000 0.466 265 S N 4.719 120.470 115.700 0.085 0.000 2.607 265 S HA 0.629 5.100 4.470 0.001 0.000 0.273 265 S C -1.117 173.676 174.600 0.322 0.000 1.148 265 S CA -0.844 57.498 58.200 0.237 0.000 0.833 265 S CB 2.231 65.630 63.200 0.330 0.000 1.130 265 S HN 0.701 nan 8.310 nan 0.000 0.470 266 C N 1.772 121.267 119.300 0.326 0.000 2.481 266 C HA 0.798 5.258 4.460 0.001 0.000 0.324 266 C C -1.430 173.622 174.990 0.104 0.000 1.170 266 C CA -0.691 58.493 59.018 0.277 0.000 1.361 266 C CB -0.161 27.730 27.740 0.253 0.000 1.977 266 C HN 0.869 nan 8.230 nan 0.000 0.459 267 F N 6.150 126.061 119.950 -0.065 0.000 2.449 267 F HA 0.681 5.209 4.527 0.001 0.000 0.342 267 F C -0.714 174.948 175.800 -0.231 0.000 1.127 267 F CA -0.690 57.148 58.000 -0.269 0.000 0.975 267 F CB 1.126 39.910 39.000 -0.362 0.000 1.146 267 F HN 0.444 nan 8.300 nan 0.000 0.444 268 L N 7.255 128.248 121.223 -0.382 0.000 2.288 268 L HA 0.328 4.668 4.340 0.001 0.000 0.283 268 L C -0.741 176.150 176.870 0.036 0.000 1.072 268 L CA -0.289 54.340 54.840 -0.353 0.000 0.862 268 L CB 0.502 42.023 42.059 -0.896 0.000 1.245 268 L HN 0.511 nan 8.230 nan 0.000 0.432 269 L N 7.877 129.255 121.223 0.259 0.000 2.305 269 L HA 0.592 4.933 4.340 0.001 0.000 0.281 269 L C -1.979 175.130 176.870 0.399 0.000 1.085 269 L CA -1.414 53.621 54.840 0.326 0.000 0.813 269 L CB 0.810 43.004 42.059 0.225 0.000 1.157 269 L HN 0.333 nan 8.230 nan 0.000 0.436 270 P HA 0.022 nan 4.420 nan 0.000 0.286 270 P C -0.946 176.588 177.300 0.391 0.000 1.293 270 P CA -0.247 63.067 63.100 0.355 0.000 0.770 270 P CB 0.404 31.938 31.700 -0.275 0.000 1.206 271 H N 0.819 119.987 119.070 0.164 0.000 2.487 271 H HA 0.192 4.748 4.556 0.001 0.000 0.333 271 H C -1.591 173.617 175.328 -0.201 0.000 1.114 271 H CA -1.905 54.140 56.048 -0.006 0.000 1.310 271 H CB 1.228 30.958 29.762 -0.053 0.000 1.462 271 H HN 0.195 nan 8.280 nan 0.000 0.516 272 P HA 0.122 nan 4.420 nan 0.000 0.249 272 P C 0.197 177.286 177.300 -0.351 0.000 1.229 272 P CA 0.614 63.103 63.100 -1.019 0.000 0.788 272 P CB 0.366 31.241 31.700 -1.375 0.000 1.072 273 G N 0.415 109.258 108.800 0.071 0.000 2.758 273 G HA2 -0.234 3.727 3.960 0.001 0.000 0.686 273 G HA3 -0.234 3.727 3.960 0.001 0.000 0.686 273 G C 0.359 175.266 174.900 0.011 0.000 1.389 273 G CA -0.461 44.650 45.100 0.018 0.000 0.845 273 G HN 0.144 nan 8.290 nan 0.000 0.572 274 L N 0.208 121.423 121.223 -0.014 0.000 2.156 274 L HA -0.006 4.334 4.340 0.001 0.000 0.208 274 L C 2.975 179.846 176.870 0.001 0.000 1.095 274 L CA 1.635 56.473 54.840 -0.004 0.000 0.770 274 L CB -0.469 41.573 42.059 -0.028 0.000 0.914 274 L HN 0.653 nan 8.230 nan 0.000 0.439 275 K N -0.040 120.376 120.400 0.027 0.000 2.152 275 K HA -0.119 4.201 4.320 0.001 0.000 0.206 275 K C 2.009 178.697 176.600 0.147 0.000 1.048 275 K CA 1.099 57.454 56.287 0.113 0.000 0.933 275 K CB -0.134 32.492 32.500 0.211 0.000 0.721 275 K HN 0.192 nan 8.250 nan 0.000 0.447 276 V N 0.816 120.681 119.914 -0.081 0.000 2.599 276 V HA -0.065 4.056 4.120 0.001 0.000 0.245 276 V C 2.201 178.116 176.094 -0.298 0.000 1.046 276 V CA 1.562 63.652 62.300 -0.349 0.000 1.065 276 V CB -0.144 31.201 31.823 -0.796 0.000 0.703 276 V HN 0.269 nan 8.190 nan 0.000 0.464 277 A N 0.551 123.245 122.820 -0.211 0.000 2.066 277 A HA -0.102 4.219 4.320 0.001 0.000 0.218 277 A C 2.050 179.576 177.584 -0.097 0.000 1.157 277 A CA 1.912 53.848 52.037 -0.168 0.000 0.670 277 A CB -0.462 18.511 19.000 -0.044 0.000 0.804 277 A HN 0.610 nan 8.150 nan 0.000 0.453 278 T N -3.957 110.564 114.554 -0.055 0.000 3.145 278 T HA 0.283 4.633 4.350 0.001 0.000 0.281 278 T C -0.071 174.619 174.700 -0.018 0.000 1.003 278 T CA -0.224 61.858 62.100 -0.031 0.000 0.901 278 T CB -0.592 68.267 68.868 -0.015 0.000 1.112 278 T HN 0.322 nan 8.240 nan 0.000 0.535 279 N N 1.619 120.313 118.700 -0.011 0.000 2.443 279 N HA 0.419 5.160 4.740 0.001 0.000 0.269 279 N C -2.032 173.477 175.510 -0.001 0.000 0.985 279 N CA -2.048 51.010 53.050 0.012 0.000 0.921 279 N CB 1.962 40.490 38.487 0.067 0.000 1.195 279 N HN -0.182 nan 8.380 nan 0.000 0.492 280 P HA -0.125 nan 4.420 nan 0.000 0.215 280 P C -0.829 176.478 177.300 0.012 0.000 1.153 280 P CA 1.200 64.296 63.100 -0.007 0.000 0.853 280 P CB 0.073 31.778 31.700 0.008 0.000 0.788 281 N N -0.665 118.054 118.700 0.032 0.000 2.573 281 N HA 0.063 4.804 4.740 0.001 0.000 0.262 281 N C -1.201 174.357 175.510 0.078 0.000 1.029 281 N CA -0.744 52.344 53.050 0.064 0.000 0.882 281 N CB 0.492 39.016 38.487 0.061 0.000 1.204 281 N HN -0.109 nan 8.380 nan 0.000 0.519 282 F N 3.162 123.095 119.950 -0.029 0.000 2.518 282 F HA 0.127 4.655 4.527 0.001 0.000 0.359 282 F C 0.678 176.495 175.800 0.028 0.000 1.118 282 F CA 0.566 58.553 58.000 -0.023 0.000 1.287 282 F CB 0.819 39.782 39.000 -0.063 0.000 1.132 282 F HN 0.597 nan 8.300 nan 0.000 0.587 283 D N 2.426 122.354 120.400 -0.787 0.000 2.567 283 D HA 0.162 4.803 4.640 0.001 0.000 0.268 283 D C 0.412 176.356 176.300 -0.593 0.000 1.448 283 D CA -0.033 53.699 54.000 -0.447 0.000 0.811 283 D CB -0.676 39.980 40.800 -0.240 0.000 1.192 283 D HN 0.618 nan 8.370 nan 0.000 0.488 284 G N 0.505 108.519 108.800 -1.310 0.000 2.547 284 G HA2 0.420 4.380 3.960 0.001 0.000 0.291 284 G HA3 0.420 4.380 3.960 0.001 0.000 0.291 284 G C -0.159 174.673 174.900 -0.112 0.000 1.211 284 G CA -0.714 43.989 45.100 -0.662 0.000 0.950 284 G HN 0.018 nan 8.290 nan 0.000 0.504 285 K N -0.073 120.356 120.400 0.048 0.000 2.237 285 K HA 0.206 4.526 4.320 0.001 0.000 0.270 285 K C 1.404 178.135 176.600 0.218 0.000 1.015 285 K CA -0.574 55.785 56.287 0.121 0.000 0.949 285 K CB 1.747 34.295 32.500 0.079 0.000 0.976 285 K HN 0.288 nan 8.250 nan 0.000 0.472 286 L N 2.250 123.555 121.223 0.136 0.000 2.034 286 L HA -0.321 4.020 4.340 0.001 0.000 0.217 286 L C 2.488 179.340 176.870 -0.031 0.000 1.077 286 L CA 1.713 56.560 54.840 0.012 0.000 0.769 286 L CB -0.340 41.556 42.059 -0.272 0.000 0.890 286 L HN 0.735 nan 8.230 nan 0.000 0.435 287 K N 0.221 120.631 120.400 0.017 0.000 2.304 287 K HA -0.261 4.060 4.320 0.001 0.000 0.204 287 K C 1.388 178.062 176.600 0.124 0.000 1.044 287 K CA 1.853 58.223 56.287 0.137 0.000 0.932 287 K CB -0.027 32.578 32.500 0.175 0.000 0.735 287 K HN 0.453 nan 8.250 nan 0.000 0.468 288 E N -0.099 120.188 120.200 0.145 0.000 2.479 288 E HA 0.106 4.456 4.350 0.001 0.000 0.193 288 E C -0.339 176.328 176.600 0.111 0.000 1.049 288 E CA -0.115 56.383 56.400 0.164 0.000 0.870 288 E CB 0.318 30.174 29.700 0.261 0.000 0.944 288 E HN 0.265 nan 8.360 nan 0.000 0.492 289 I N 1.297 121.900 120.570 0.056 0.000 2.359 289 I HA 0.085 4.256 4.170 0.001 0.000 0.294 289 I C 0.083 176.222 176.117 0.036 0.000 0.987 289 I CA -1.017 60.273 61.300 -0.015 0.000 1.225 289 I CB 1.248 39.256 38.000 0.013 0.000 1.366 289 I HN -0.109 nan 8.210 nan 0.000 0.466 290 D N 4.648 125.060 120.400 0.020 0.000 2.525 290 D HA -0.089 4.551 4.640 0.001 0.000 0.235 290 D C 0.819 177.179 176.300 0.101 0.000 1.137 290 D CA 0.381 54.415 54.000 0.056 0.000 0.868 290 D CB 0.828 41.652 40.800 0.041 0.000 1.180 290 D HN 0.401 nan 8.370 nan 0.000 0.465 291 D N 2.761 123.208 120.400 0.079 0.000 2.087 291 D HA -0.171 4.470 4.640 0.001 0.000 0.192 291 D C 1.551 177.866 176.300 0.024 0.000 0.993 291 D CA 0.965 55.011 54.000 0.077 0.000 0.828 291 D CB -0.009 40.830 40.800 0.064 0.000 0.968 291 D HN 0.577 nan 8.370 nan 0.000 0.448 292 E N -0.247 119.946 120.200 -0.012 0.000 2.147 292 E HA -0.202 4.148 4.350 0.001 0.000 0.199 292 E C 2.036 178.557 176.600 -0.132 0.000 1.005 292 E CA 0.568 56.903 56.400 -0.109 0.000 0.810 292 E CB -0.335 29.260 29.700 -0.174 0.000 0.736 292 E HN 0.337 nan 8.360 nan 0.000 0.460 293 F N 0.989 120.834 119.950 -0.174 0.000 2.084 293 F HA -0.115 4.412 4.527 0.001 0.000 0.296 293 F C 2.253 177.948 175.800 -0.174 0.000 1.111 293 F CA 1.153 59.059 58.000 -0.157 0.000 1.224 293 F CB -0.257 38.685 39.000 -0.097 0.000 0.991 293 F HN -0.116 nan 8.300 nan 0.000 0.471 294 I N 0.725 121.244 120.570 -0.084 0.000 2.286 294 I HA -0.317 3.853 4.170 0.001 0.000 0.248 294 I C 2.501 178.457 176.117 -0.268 0.000 1.115 294 I CA 1.696 62.831 61.300 -0.275 0.000 1.392 294 I CB -0.617 37.281 38.000 -0.170 0.000 1.065 294 I HN 0.199 nan 8.210 nan 0.000 0.418 295 K N 1.175 121.481 120.400 -0.158 0.000 2.103 295 K HA -0.197 4.124 4.320 0.001 0.000 0.207 295 K C 1.719 178.232 176.600 -0.146 0.000 1.048 295 K CA 1.688 57.899 56.287 -0.127 0.000 0.930 295 K CB -0.064 32.388 32.500 -0.081 0.000 0.716 295 K HN 0.361 nan 8.250 nan 0.000 0.444 296 N N 0.631 119.214 118.700 -0.195 0.000 2.395 296 N HA -0.085 4.655 4.740 0.001 0.000 0.175 296 N C 1.786 177.174 175.510 -0.203 0.000 1.029 296 N CA 0.504 53.490 53.050 -0.106 0.000 0.897 296 N CB 0.006 38.465 38.487 -0.046 0.000 0.991 296 N HN 0.141 nan 8.380 nan 0.000 0.441 297 L N 2.306 123.248 121.223 -0.467 0.000 2.042 297 L HA -0.123 4.218 4.340 0.001 0.000 0.210 297 L C 2.121 178.803 176.870 -0.314 0.000 1.076 297 L CA 1.765 56.261 54.840 -0.573 0.000 0.749 297 L CB -0.350 41.166 42.059 -0.904 0.000 0.893 297 L HN -0.075 nan 8.230 nan 0.000 0.432 298 K N -0.341 119.901 120.400 -0.263 0.000 2.032 298 K HA -0.197 4.124 4.320 0.001 0.000 0.209 298 K C 2.148 178.782 176.600 0.057 0.000 1.048 298 K CA 2.204 58.447 56.287 -0.074 0.000 0.927 298 K CB -0.477 31.925 32.500 -0.164 0.000 0.712 298 K HN 0.618 nan 8.250 nan 0.000 0.441 299 I N -0.239 120.329 120.570 -0.004 0.000 2.394 299 I HA -0.187 3.983 4.170 0.001 0.000 0.251 299 I C 2.029 178.138 176.117 -0.012 0.000 1.136 299 I CA 0.972 62.298 61.300 0.043 0.000 1.425 299 I CB -0.084 37.963 38.000 0.078 0.000 1.079 299 I HN 0.064 nan 8.210 nan 0.000 0.425 300 L N 1.565 122.654 121.223 -0.224 0.000 1.976 300 L HA -0.179 4.161 4.340 0.001 0.000 0.209 300 L C 2.496 179.223 176.870 -0.238 0.000 1.071 300 L CA 1.961 56.465 54.840 -0.559 0.000 0.746 300 L CB -0.603 40.849 42.059 -1.012 0.000 0.890 300 L HN 0.188 nan 8.230 nan 0.000 0.432 301 I N 0.128 120.535 120.570 -0.271 0.000 2.151 301 I HA -0.225 3.946 4.170 0.001 0.000 0.243 301 I C -0.044 175.770 176.117 -0.505 0.000 1.080 301 I CA 1.852 62.915 61.300 -0.394 0.000 1.339 301 I CB -2.818 34.835 38.000 -0.578 0.000 1.039 301 I HN 0.301 nan 8.210 nan 0.000 0.409 302 P HA -0.173 nan 4.420 nan 0.000 0.217 302 P C 1.638 178.888 177.300 -0.083 0.000 1.151 302 P CA 1.109 63.975 63.100 -0.390 0.000 0.828 302 P CB -0.258 31.311 31.700 -0.219 0.000 0.788 303 W N -0.013 121.182 121.300 -0.175 0.000 2.424 303 W HA -0.110 4.550 4.660 0.001 0.000 0.264 303 W C 1.420 177.875 176.519 -0.107 0.000 1.229 303 W CA 1.357 58.650 57.345 -0.087 0.000 1.208 303 W CB -0.414 29.036 29.460 -0.017 0.000 1.127 303 W HN -0.134 nan 8.180 nan 0.000 0.588 304 L N -1.149 120.029 121.223 -0.076 0.000 2.362 304 L HA 0.087 4.427 4.340 0.001 0.000 0.204 304 L C 1.587 178.352 176.870 -0.174 0.000 1.060 304 L CA 0.497 55.223 54.840 -0.190 0.000 0.827 304 L CB -0.268 41.723 42.059 -0.113 0.000 1.027 304 L HN -0.135 nan 8.230 nan 0.000 0.474 305 L N -0.472 120.658 121.223 -0.156 0.000 2.959 305 L HA 0.207 4.548 4.340 0.001 0.000 0.259 305 L C 0.700 177.596 176.870 0.043 0.000 1.185 305 L CA -0.228 54.569 54.840 -0.071 0.000 0.998 305 L CB 0.499 42.531 42.059 -0.045 0.000 1.337 305 L HN 0.127 nan 8.230 nan 0.000 0.555 306 S N 0.068 115.766 115.700 -0.003 0.000 2.531 306 S HA 0.209 4.679 4.470 0.001 0.000 0.279 306 S C -1.237 173.364 174.600 0.001 0.000 1.305 306 S CA -1.077 57.158 58.200 0.058 0.000 1.058 306 S CB 0.867 64.088 63.200 0.034 0.000 0.899 306 S HN -0.015 nan 8.310 nan 0.000 0.493 307 P HA -0.268 nan 4.420 nan 0.000 0.219 307 P C 1.180 178.464 177.300 -0.025 0.000 1.153 307 P CA 1.756 64.842 63.100 -0.022 0.000 0.865 307 P CB 0.095 31.783 31.700 -0.020 0.000 0.788 308 E N 0.162 120.351 120.200 -0.019 0.000 2.204 308 E HA -0.110 4.240 4.350 0.001 0.000 0.194 308 E C 1.820 178.389 176.600 -0.051 0.000 0.989 308 E CA 1.443 57.827 56.400 -0.026 0.000 0.824 308 E CB -0.006 29.687 29.700 -0.012 0.000 0.756 308 E HN 0.339 nan 8.360 nan 0.000 0.477 309 S N -0.411 115.245 115.700 -0.073 0.000 2.497 309 S HA 0.087 4.558 4.470 0.001 0.000 0.218 309 S C 0.616 175.140 174.600 -0.126 0.000 1.023 309 S CA -0.474 57.650 58.200 -0.127 0.000 0.913 309 S CB -0.092 62.986 63.200 -0.203 0.000 0.800 309 S HN 0.047 nan 8.310 nan 0.000 0.505 310 L N 3.618 124.786 121.223 -0.092 0.000 2.678 310 L HA 0.120 4.460 4.340 0.001 0.000 0.285 310 L C -0.545 176.284 176.870 -0.069 0.000 1.233 310 L CA 0.883 55.677 54.840 -0.076 0.000 0.920 310 L CB -0.529 41.498 42.059 -0.052 0.000 1.176 310 L HN 0.187 nan 8.230 nan 0.000 0.495 311 D N 3.453 123.812 120.400 -0.068 0.000 2.303 311 D HA 0.475 5.116 4.640 0.001 0.000 0.236 311 D C -0.058 176.217 176.300 -0.041 0.000 1.068 311 D CA -0.283 53.684 54.000 -0.055 0.000 0.830 311 D CB 1.003 41.768 40.800 -0.058 0.000 1.109 311 D HN 0.198 nan 8.370 nan 0.000 0.496 312 I N 1.840 122.388 120.570 -0.036 0.000 2.634 312 I HA 0.054 4.225 4.170 0.001 0.000 0.284 312 I C 0.765 176.857 176.117 -0.043 0.000 1.124 312 I CA -0.437 60.842 61.300 -0.035 0.000 1.417 312 I CB 0.454 38.434 38.000 -0.032 0.000 1.396 312 I HN 0.055 nan 8.210 nan 0.000 0.571 313 K N 6.055 126.423 120.400 -0.053 0.000 2.412 313 K HA 0.141 4.462 4.320 0.001 0.000 0.281 313 K C -0.461 176.083 176.600 -0.093 0.000 1.027 313 K CA 0.258 56.499 56.287 -0.077 0.000 0.989 313 K CB 0.349 32.786 32.500 -0.106 0.000 0.935 313 K HN 0.647 nan 8.250 nan 0.000 0.475 314 E N 4.987 125.133 120.200 -0.089 0.000 2.302 314 E HA 0.253 4.604 4.350 0.001 0.000 0.263 314 E C -1.315 175.237 176.600 -0.080 0.000 0.897 314 E CA -0.690 55.663 56.400 -0.078 0.000 0.809 314 E CB 0.693 30.361 29.700 -0.052 0.000 1.270 314 E HN 0.489 nan 8.360 nan 0.000 0.410 315 I N 4.438 124.967 120.570 -0.068 0.000 2.359 315 I HA 0.244 4.414 4.170 0.001 0.000 0.294 315 I C 0.629 176.742 176.117 -0.007 0.000 0.987 315 I CA -0.161 61.126 61.300 -0.021 0.000 1.225 315 I CB 1.301 39.350 38.000 0.082 0.000 1.366 315 I HN 0.680 nan 8.210 nan 0.000 0.466 316 N N 4.980 123.670 118.700 -0.017 0.000 2.747 316 N HA -0.203 4.538 4.740 0.001 0.000 0.249 316 N C 0.907 176.418 175.510 0.003 0.000 1.107 316 N CA 1.340 54.389 53.050 -0.001 0.000 0.707 316 N CB -0.931 37.563 38.487 0.011 0.000 1.054 316 N HN 1.149 nan 8.380 nan 0.000 0.555 317 G N -1.572 107.224 108.800 -0.007 0.000 2.253 317 G HA2 -0.327 3.633 3.960 0.001 0.000 0.251 317 G HA3 -0.327 3.633 3.960 0.001 0.000 0.251 317 G C -0.011 174.880 174.900 -0.014 0.000 0.998 317 G CA 0.445 45.541 45.100 -0.006 0.000 0.621 317 G HN 0.667 nan 8.290 nan 0.000 0.524 318 N N 0.517 119.207 118.700 -0.017 0.000 2.399 318 N HA 0.551 5.292 4.740 0.001 0.000 0.295 318 N C -0.099 175.392 175.510 -0.032 0.000 1.048 318 N CA -0.892 52.144 53.050 -0.023 0.000 0.886 318 N CB 1.031 39.504 38.487 -0.023 0.000 1.185 318 N HN 0.034 nan 8.380 nan 0.000 0.487 319 K N 1.060 121.439 120.400 -0.034 0.000 2.187 319 K HA 0.315 4.636 4.320 0.001 0.000 0.247 319 K C -0.598 175.969 176.600 -0.054 0.000 1.019 319 K CA 0.022 56.282 56.287 -0.045 0.000 0.893 319 K CB 0.374 32.852 32.500 -0.036 0.000 1.025 319 K HN 0.360 nan 8.250 nan 0.000 0.500 320 I N 0.377 120.902 120.570 -0.075 0.000 2.389 320 I HA 0.134 4.305 4.170 0.001 0.000 0.288 320 I C 0.165 176.246 176.117 -0.059 0.000 0.999 320 I CA -0.179 61.065 61.300 -0.093 0.000 1.129 320 I CB 1.691 39.565 38.000 -0.211 0.000 1.288 320 I HN 0.454 nan 8.210 nan 0.000 0.444 321 T N 4.277 118.812 114.554 -0.031 0.000 2.898 321 T HA 0.055 4.405 4.350 0.001 0.000 0.301 321 T C 1.513 176.211 174.700 -0.004 0.000 1.049 321 T CA -0.214 61.879 62.100 -0.012 0.000 1.095 321 T CB 0.522 69.389 68.868 -0.001 0.000 0.976 321 T HN 0.789 nan 8.240 nan 0.000 0.539 322 C N 3.391 122.696 119.300 0.007 0.000 2.385 322 C HA -0.092 4.369 4.460 0.001 0.000 0.275 322 C C 2.903 177.914 174.990 0.036 0.000 1.207 322 C CA 1.035 60.068 59.018 0.024 0.000 1.760 322 C CB -1.112 26.640 27.740 0.020 0.000 2.051 322 C HN 0.982 nan 8.230 nan 0.000 0.467 323 R N 0.898 121.415 120.500 0.028 0.000 2.103 323 R HA -0.153 4.188 4.340 0.001 0.000 0.242 323 R C 2.242 178.580 176.300 0.063 0.000 1.142 323 R CA 2.265 58.386 56.100 0.036 0.000 0.960 323 R CB -0.889 29.427 30.300 0.026 0.000 0.858 323 R HN 0.589 nan 8.270 nan 0.000 0.439 324 G N 1.192 110.031 108.800 0.065 0.000 2.408 324 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 324 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 324 G C 1.414 176.440 174.900 0.210 0.000 1.150 324 G CA 0.595 45.768 45.100 0.122 0.000 0.776 324 G HN 0.353 nan 8.290 nan 0.000 0.542 325 L N 0.781 122.065 121.223 0.102 0.000 2.141 325 L HA 0.058 4.398 4.340 0.001 0.000 0.209 325 L C 2.743 179.799 176.870 0.309 0.000 1.094 325 L CA 0.965 55.877 54.840 0.121 0.000 0.763 325 L CB -0.182 41.917 42.059 0.067 0.000 0.908 325 L HN 0.049 nan 8.230 nan 0.000 0.437 326 V N 0.661 120.705 119.914 0.216 0.000 2.828 326 V HA -0.240 3.880 4.120 0.001 0.000 0.260 326 V C 1.517 177.726 176.094 0.191 0.000 1.101 326 V CA 1.887 64.292 62.300 0.175 0.000 1.123 326 V CB -1.000 30.856 31.823 0.055 0.000 0.704 326 V HN 0.774 nan 8.190 nan 0.000 0.493 327 E N -2.886 117.428 120.200 0.191 0.000 2.989 327 E HA 0.126 4.477 4.350 0.001 0.000 0.207 327 E C 0.549 177.138 176.600 -0.017 0.000 0.989 327 E CA -0.246 56.207 56.400 0.089 0.000 1.186 327 E CB 0.071 29.776 29.700 0.009 0.000 1.141 327 E HN 0.484 nan 8.360 nan 0.000 0.454 328 Y N -0.934 119.304 120.300 -0.103 0.000 2.559 328 Y HA 0.250 4.801 4.550 0.001 0.000 0.279 328 Y C 1.324 177.009 175.900 -0.357 0.000 1.117 328 Y CA -0.232 57.624 58.100 -0.406 0.000 1.263 328 Y CB 0.085 38.336 38.460 -0.349 0.000 1.230 328 Y HN 0.116 nan 8.280 nan 0.000 0.528 329 F N 1.035 121.021 119.950 0.060 0.000 2.043 329 F HA -0.279 4.249 4.527 0.001 0.000 0.297 329 F C 2.305 178.147 175.800 0.069 0.000 1.121 329 F CA 1.929 59.996 58.000 0.112 0.000 1.199 329 F CB -0.354 38.709 39.000 0.104 0.000 0.968 329 F HN -0.131 nan 8.300 nan 0.000 0.478 330 K N -0.363 120.177 120.400 0.233 0.000 2.074 330 K HA -0.199 4.121 4.320 0.001 0.000 0.209 330 K C 2.164 178.805 176.600 0.068 0.000 1.048 330 K CA 1.411 57.774 56.287 0.128 0.000 0.926 330 K CB -0.470 32.073 32.500 0.072 0.000 0.713 330 K HN 0.277 nan 8.250 nan 0.000 0.444 331 A N -0.169 122.626 122.820 -0.042 0.000 2.067 331 A HA -0.085 4.235 4.320 0.001 0.000 0.217 331 A C 1.481 179.099 177.584 0.056 0.000 1.156 331 A CA 0.926 52.921 52.037 -0.070 0.000 0.683 331 A CB -0.273 18.587 19.000 -0.233 0.000 0.808 331 A HN 0.230 nan 8.150 nan 0.000 0.455 332 Y N -1.305 119.033 120.300 0.064 0.000 2.448 332 Y HA 0.147 4.697 4.550 0.001 0.000 0.289 332 Y C 2.092 178.083 175.900 0.152 0.000 1.114 332 Y CA -0.733 57.421 58.100 0.090 0.000 1.235 332 Y CB -0.236 38.289 38.460 0.108 0.000 1.045 332 Y HN 0.201 nan 8.280 nan 0.000 0.554 333 I N 1.162 121.909 120.570 0.295 0.000 2.315 333 I HA -0.228 3.943 4.170 0.001 0.000 0.248 333 I C 1.829 178.041 176.117 0.159 0.000 1.117 333 I CA 1.529 62.971 61.300 0.236 0.000 1.404 333 I CB -0.428 37.717 38.000 0.241 0.000 1.071 333 I HN 0.268 nan 8.210 nan 0.000 0.419 334 K N -0.332 120.143 120.400 0.124 0.000 2.444 334 K HA 0.041 4.362 4.320 0.001 0.000 0.193 334 K C 1.817 178.431 176.600 0.025 0.000 1.024 334 K CA 0.515 56.850 56.287 0.079 0.000 1.077 334 K CB 0.151 32.694 32.500 0.072 0.000 0.833 334 K HN 0.256 nan 8.250 nan 0.000 0.517 335 I N 0.087 120.651 120.570 -0.010 0.000 2.867 335 I HA -0.077 4.094 4.170 0.001 0.000 0.265 335 I C 0.938 176.876 176.117 -0.299 0.000 1.162 335 I CA 0.602 61.802 61.300 -0.168 0.000 1.471 335 I CB 0.321 38.161 38.000 -0.267 0.000 1.123 335 I HN 0.149 nan 8.210 nan 0.000 0.440 336 Y N 0.179 120.387 120.300 -0.153 0.000 2.478 336 Y HA 0.047 4.598 4.550 0.001 0.000 0.261 336 Y C 2.382 178.026 175.900 -0.428 0.000 1.127 336 Y CA 0.051 57.945 58.100 -0.344 0.000 1.288 336 Y CB 0.072 38.210 38.460 -0.537 0.000 1.084 336 Y HN 0.100 nan 8.280 nan 0.000 0.530 337 Q N 0.608 120.376 119.800 -0.054 0.000 2.133 337 Q HA -0.145 4.195 4.340 0.001 0.000 0.208 337 Q C 1.367 177.495 176.000 0.213 0.000 0.991 337 Q CA 1.103 56.994 55.803 0.147 0.000 0.867 337 Q CB -0.537 28.300 28.738 0.166 0.000 0.911 337 Q HN 0.461 nan 8.270 nan 0.000 0.417 338 G N 0.428 109.294 108.800 0.109 0.000 2.380 338 G HA2 -0.020 3.941 3.960 0.001 0.000 0.242 338 G HA3 -0.020 3.941 3.960 0.001 0.000 0.242 338 G C 0.088 175.090 174.900 0.170 0.000 1.298 338 G CA -0.161 45.013 45.100 0.124 0.000 0.878 338 G HN 0.336 nan 8.290 nan 0.000 0.542 339 E N 1.292 121.628 120.200 0.227 0.000 2.118 339 E HA -0.117 4.234 4.350 0.001 0.000 0.195 339 E C 0.676 177.387 176.600 0.185 0.000 0.992 339 E CA 0.692 57.260 56.400 0.280 0.000 0.804 339 E CB 0.077 29.970 29.700 0.322 0.000 0.741 339 E HN 0.453 nan 8.360 nan 0.000 0.458 340 E N 1.506 121.779 120.200 0.121 0.000 2.351 340 E HA 0.018 4.368 4.350 0.001 0.000 0.266 340 E C 0.058 176.686 176.600 0.047 0.000 1.031 340 E CA 0.008 56.453 56.400 0.075 0.000 0.911 340 E CB 0.557 30.287 29.700 0.050 0.000 0.986 340 E HN 0.215 nan 8.360 nan 0.000 0.446 341 L N 5.094 126.344 121.223 0.044 0.000 2.506 341 L HA 0.039 4.379 4.340 0.001 0.000 0.281 341 L C -1.794 175.045 176.870 -0.051 0.000 1.228 341 L CA -1.157 53.693 54.840 0.016 0.000 0.850 341 L CB -0.292 41.781 42.059 0.022 0.000 1.110 341 L HN 0.199 nan 8.230 nan 0.000 0.496 342 P HA 0.114 nan 4.420 nan 0.000 0.276 342 P C -0.409 176.833 177.300 -0.096 0.000 1.253 342 P CA -0.166 62.810 63.100 -0.206 0.000 0.766 342 P CB 0.263 31.656 31.700 -0.512 0.000 0.845 343 H N 5.501 124.507 119.070 -0.107 0.000 3.038 343 H HA -0.047 4.510 4.556 0.001 0.000 0.338 343 H C -1.269 174.024 175.328 -0.058 0.000 1.041 343 H CA -0.240 55.768 56.048 -0.067 0.000 1.394 343 H CB 0.351 30.082 29.762 -0.051 0.000 1.357 343 H HN 0.372 nan 8.280 nan 0.000 0.600 344 P HA -0.206 nan 4.420 nan 0.000 0.214 344 P C 1.002 178.427 177.300 0.208 0.000 1.163 344 P CA 2.094 65.205 63.100 0.019 0.000 0.889 344 P CB 0.157 31.811 31.700 -0.078 0.000 0.790 345 K N -0.727 119.894 120.400 0.368 0.000 2.228 345 K HA -0.161 4.160 4.320 0.001 0.000 0.205 345 K C 2.346 179.017 176.600 0.118 0.000 1.045 345 K CA 1.642 58.052 56.287 0.205 0.000 0.931 345 K CB -0.579 31.989 32.500 0.114 0.000 0.727 345 K HN 0.071 nan 8.250 nan 0.000 0.458 346 S N 0.292 116.071 115.700 0.132 0.000 2.395 346 S HA -0.054 4.417 4.470 0.001 0.000 0.225 346 S C 1.852 176.451 174.600 -0.002 0.000 1.027 346 S CA 0.807 59.022 58.200 0.026 0.000 0.965 346 S CB 0.019 63.221 63.200 0.004 0.000 0.812 346 S HN 0.177 nan 8.310 nan 0.000 0.482 347 M N 0.743 120.332 119.600 -0.018 0.000 2.099 347 M HA 0.005 4.486 4.480 0.001 0.000 0.262 347 M C 2.292 178.647 176.300 0.090 0.000 1.067 347 M CA 1.335 56.575 55.300 -0.100 0.000 1.124 347 M CB -0.603 31.801 32.600 -0.326 0.000 1.353 347 M HN 0.332 nan 8.290 nan 0.000 0.410 348 L N 0.402 121.800 121.223 0.292 0.000 2.079 348 L HA -0.268 4.073 4.340 0.001 0.000 0.210 348 L C 2.583 179.548 176.870 0.158 0.000 1.081 348 L CA 1.586 56.646 54.840 0.366 0.000 0.752 348 L CB -0.267 41.925 42.059 0.222 0.000 0.896 348 L HN 0.357 nan 8.230 nan 0.000 0.433 349 Q N -0.454 119.390 119.800 0.074 0.000 2.226 349 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 349 Q C 1.968 178.012 176.000 0.073 0.000 0.975 349 Q CA 1.693 57.501 55.803 0.007 0.000 0.866 349 Q CB -0.057 28.657 28.738 -0.040 0.000 0.915 349 Q HN 0.645 nan 8.270 nan 0.000 0.440 350 A N -0.495 122.388 122.820 0.105 0.000 1.935 350 A HA -0.091 4.229 4.320 0.001 0.000 0.214 350 A C 2.240 179.849 177.584 0.042 0.000 1.178 350 A CA 1.476 53.580 52.037 0.112 0.000 0.640 350 A CB -0.908 18.222 19.000 0.216 0.000 0.825 350 A HN 0.600 nan 8.150 nan 0.000 0.447 351 T N -2.390 112.264 114.554 0.167 0.000 2.812 351 T HA 0.118 4.468 4.350 0.001 0.000 0.264 351 T C 1.866 176.517 174.700 -0.082 0.000 1.042 351 T CA 1.487 63.612 62.100 0.043 0.000 1.140 351 T CB -0.479 68.584 68.868 0.325 0.000 0.870 351 T HN 0.487 nan 8.240 nan 0.000 0.445 352 A N 1.105 123.965 122.820 0.066 0.000 2.168 352 A HA 0.098 4.419 4.320 0.001 0.000 0.215 352 A C 2.227 179.900 177.584 0.150 0.000 1.152 352 A CA 0.989 53.109 52.037 0.140 0.000 0.716 352 A CB -0.540 18.632 19.000 0.287 0.000 0.794 352 A HN 0.664 nan 8.150 nan 0.000 0.465 353 E N -0.433 119.818 120.200 0.084 0.000 2.158 353 E HA -0.007 4.344 4.350 0.001 0.000 0.191 353 E C 2.226 178.617 176.600 -0.348 0.000 0.982 353 E CA 0.709 57.092 56.400 -0.028 0.000 0.823 353 E CB -0.091 29.674 29.700 0.108 0.000 0.766 353 E HN 0.624 nan 8.360 nan 0.000 0.468 354 A N 1.423 123.970 122.820 -0.454 0.000 1.898 354 A HA -0.144 4.176 4.320 0.001 0.000 0.214 354 A C 1.916 179.104 177.584 -0.661 0.000 1.183 354 A CA 1.006 52.604 52.037 -0.732 0.000 0.622 354 A CB -0.528 17.634 19.000 -1.397 0.000 0.824 354 A HN 0.186 nan 8.150 nan 0.000 0.444 355 N N 0.013 118.404 118.700 -0.515 0.000 2.120 355 N HA -0.175 4.565 4.740 0.001 0.000 0.188 355 N C 1.616 176.965 175.510 -0.268 0.000 1.024 355 N CA 1.427 54.331 53.050 -0.244 0.000 0.852 355 N CB -0.225 38.203 38.487 -0.098 0.000 1.003 355 N HN 0.543 nan 8.380 nan 0.000 0.424 356 N N 1.078 119.556 118.700 -0.369 0.000 2.039 356 N HA -0.118 4.623 4.740 0.001 0.000 0.193 356 N C 2.019 177.266 175.510 -0.438 0.000 1.044 356 N CA 0.825 53.597 53.050 -0.462 0.000 0.847 356 N CB -0.295 37.745 38.487 -0.745 0.000 1.030 356 N HN 0.255 nan 8.380 nan 0.000 0.422 357 L N 1.265 122.132 121.223 -0.593 0.000 2.129 357 L HA -0.196 4.145 4.340 0.001 0.000 0.212 357 L C 2.563 179.348 176.870 -0.143 0.000 1.087 357 L CA 0.811 55.449 54.840 -0.336 0.000 0.757 357 L CB -0.522 41.368 42.059 -0.282 0.000 0.896 357 L HN 0.184 nan 8.230 nan 0.000 0.434 358 A N 0.155 122.879 122.820 -0.160 0.000 1.865 358 A HA -0.239 4.082 4.320 0.001 0.000 0.217 358 A C 2.579 180.134 177.584 -0.048 0.000 1.191 358 A CA 1.933 53.935 52.037 -0.057 0.000 0.623 358 A CB -0.833 18.169 19.000 0.003 0.000 0.826 358 A HN 0.413 nan 8.150 nan 0.000 0.444 359 A N -0.613 122.131 122.820 -0.126 0.000 1.884 359 A HA -0.146 4.175 4.320 0.001 0.000 0.219 359 A C 2.254 179.880 177.584 0.070 0.000 1.197 359 A CA 2.212 54.138 52.037 -0.185 0.000 0.637 359 A CB -1.338 17.249 19.000 -0.688 0.000 0.827 359 A HN 0.549 nan 8.150 nan 0.000 0.450 360 V N -0.320 119.762 119.914 0.281 0.000 2.278 360 V HA -0.357 3.764 4.120 0.001 0.000 0.251 360 V C 3.041 179.211 176.094 0.128 0.000 1.062 360 V CA 2.435 64.907 62.300 0.286 0.000 1.038 360 V CB -1.259 30.679 31.823 0.192 0.000 0.646 360 V HN 0.704 nan 8.190 nan 0.000 0.447 361 A N -0.760 122.102 122.820 0.071 0.000 1.845 361 A HA -0.245 4.075 4.320 0.001 0.000 0.215 361 A C 2.365 179.982 177.584 0.056 0.000 1.195 361 A CA 2.570 54.636 52.037 0.050 0.000 0.616 361 A CB -1.216 17.803 19.000 0.032 0.000 0.832 361 A HN 0.498 nan 8.150 nan 0.000 0.443 362 T N 0.201 114.782 114.554 0.044 0.000 2.822 362 T HA -0.058 4.292 4.350 0.001 0.000 0.270 362 T C 1.927 176.664 174.700 0.060 0.000 1.064 362 T CA 1.655 63.777 62.100 0.037 0.000 1.131 362 T CB -0.297 68.575 68.868 0.006 0.000 0.858 362 T HN 0.610 nan 8.240 nan 0.000 0.483 363 A N 0.650 123.527 122.820 0.095 0.000 1.956 363 A HA 0.194 4.515 4.320 0.001 0.000 0.212 363 A C 2.194 179.851 177.584 0.122 0.000 1.188 363 A CA 0.805 52.916 52.037 0.122 0.000 0.675 363 A CB -0.211 18.909 19.000 0.199 0.000 0.845 363 A HN 0.363 nan 8.150 nan 0.000 0.455 364 K N -0.142 120.318 120.400 0.100 0.000 2.007 364 K HA -0.188 4.133 4.320 0.001 0.000 0.206 364 K C 1.503 178.183 176.600 0.134 0.000 1.047 364 K CA 1.600 57.945 56.287 0.097 0.000 0.937 364 K CB -0.263 32.265 32.500 0.046 0.000 0.718 364 K HN 0.277 nan 8.250 nan 0.000 0.438 365 D N -0.112 120.342 120.400 0.091 0.000 2.357 365 D HA -0.119 4.522 4.640 0.001 0.000 0.216 365 D C 1.290 177.640 176.300 0.084 0.000 0.973 365 D CA 1.082 55.128 54.000 0.076 0.000 0.912 365 D CB 0.133 40.963 40.800 0.051 0.000 0.900 365 D HN 0.199 nan 8.370 nan 0.000 0.501 366 T N -1.683 112.933 114.554 0.104 0.000 2.983 366 T HA -0.070 4.280 4.350 0.001 0.000 0.250 366 T C 1.420 176.193 174.700 0.122 0.000 1.037 366 T CA 0.282 62.438 62.100 0.094 0.000 1.142 366 T CB -0.306 68.613 68.868 0.085 0.000 0.876 366 T HN 0.269 nan 8.240 nan 0.000 0.455 367 Y N 1.895 122.220 120.300 0.042 0.000 2.574 367 Y HA -0.017 4.534 4.550 0.001 0.000 0.294 367 Y C 1.999 177.949 175.900 0.083 0.000 1.142 367 Y CA 0.771 58.903 58.100 0.054 0.000 1.314 367 Y CB -0.139 38.344 38.460 0.038 0.000 0.991 367 Y HN 0.145 nan 8.280 nan 0.000 0.555 368 N N -0.159 118.633 118.700 0.153 0.000 2.278 368 N HA -0.086 4.654 4.740 0.001 0.000 0.181 368 N C 1.551 177.109 175.510 0.081 0.000 1.023 368 N CA 0.922 54.038 53.050 0.109 0.000 0.862 368 N CB -0.018 38.526 38.487 0.094 0.000 1.003 368 N HN -0.041 nan 8.380 nan 0.000 0.431 369 K N 0.745 121.178 120.400 0.055 0.000 2.211 369 K HA 0.001 4.321 4.320 0.001 0.000 0.204 369 K C 1.058 177.662 176.600 0.007 0.000 1.047 369 K CA 1.130 57.438 56.287 0.034 0.000 0.935 369 K CB 0.064 32.581 32.500 0.029 0.000 0.728 369 K HN 0.185 nan 8.250 nan 0.000 0.452 370 K N -0.784 119.601 120.400 -0.025 0.000 2.417 370 K HA 0.202 4.523 4.320 0.001 0.000 0.196 370 K C 0.700 177.241 176.600 -0.098 0.000 1.023 370 K CA 0.095 56.348 56.287 -0.057 0.000 1.122 370 K CB 0.444 32.909 32.500 -0.058 0.000 0.850 370 K HN 0.023 nan 8.250 nan 0.000 0.521 371 M N 0.141 119.699 119.600 -0.071 0.000 2.300 371 M HA 0.030 4.510 4.480 0.001 0.000 0.313 371 M C 0.681 176.944 176.300 -0.062 0.000 0.988 371 M CA 0.691 55.973 55.300 -0.030 0.000 1.012 371 M CB 0.797 33.448 32.600 0.085 0.000 1.586 371 M HN 0.158 nan 8.290 nan 0.000 0.562 372 E N -0.946 119.246 120.200 -0.013 0.000 2.601 372 E HA 0.094 4.444 4.350 0.001 0.000 0.219 372 E C 1.184 177.752 176.600 -0.054 0.000 0.964 372 E CA 0.039 56.396 56.400 -0.071 0.000 1.050 372 E CB 0.393 30.118 29.700 0.042 0.000 1.068 372 E HN 0.431 nan 8.360 nan 0.000 0.496 373 E N 0.594 120.771 120.200 -0.038 0.000 2.162 373 E HA 0.036 4.387 4.350 0.001 0.000 0.193 373 E C 1.473 178.054 176.600 -0.031 0.000 0.953 373 E CA 0.273 56.657 56.400 -0.027 0.000 0.849 373 E CB 0.320 30.011 29.700 -0.016 0.000 0.810 373 E HN 0.185 nan 8.360 nan 0.000 0.470 374 I N 0.313 120.860 120.570 -0.039 0.000 2.703 374 I HA -0.041 4.129 4.170 0.001 0.000 0.259 374 I C 1.451 177.544 176.117 -0.040 0.000 1.151 374 I CA 0.452 61.735 61.300 -0.029 0.000 1.470 374 I CB 0.558 38.546 38.000 -0.021 0.000 1.112 374 I HN 0.193 nan 8.210 nan 0.000 0.437 375 C N 1.023 120.269 119.300 -0.090 0.000 2.513 375 C HA 0.626 5.087 4.460 0.001 0.000 0.281 375 C C 1.588 176.476 174.990 -0.169 0.000 1.501 375 C CA -0.059 58.878 59.018 -0.134 0.000 1.749 375 C CB -2.482 25.126 27.740 -0.220 0.000 2.955 375 C HN 0.736 nan 8.230 nan 0.000 0.532 376 G N 1.997 110.739 108.800 -0.095 0.000 2.660 376 G HA2 0.154 4.115 3.960 0.001 0.000 0.338 376 G HA3 0.154 4.115 3.960 0.001 0.000 0.338 376 G C 0.911 175.723 174.900 -0.146 0.000 1.336 376 G CA 0.580 45.635 45.100 -0.075 0.000 0.990 376 G HN 2.265 nan 8.290 nan 0.000 0.537 377 G N -1.288 107.424 108.800 -0.147 0.000 2.645 377 G HA2 0.087 4.047 3.960 0.001 0.000 0.246 377 G HA3 0.087 4.047 3.960 0.001 0.000 0.246 377 G C -0.035 174.974 174.900 0.182 0.000 1.322 377 G CA 1.014 46.110 45.100 -0.006 0.000 0.898 377 G HN 1.671 nan 8.290 nan 0.000 0.573 378 D N -0.216 120.275 120.400 0.152 0.000 2.861 378 D HA 0.233 4.874 4.640 0.001 0.000 0.357 378 D C 1.311 177.629 176.300 0.029 0.000 1.250 378 D CA -0.148 53.887 54.000 0.059 0.000 0.802 378 D CB 0.143 40.904 40.800 -0.065 0.000 1.141 378 D HN 0.534 nan 8.370 nan 0.000 0.489 379 K N 0.801 121.217 120.400 0.025 0.000 1.964 379 K HA -0.004 4.317 4.320 0.001 0.000 0.218 379 K C -1.434 175.189 176.600 0.039 0.000 1.043 379 K CA 0.772 57.072 56.287 0.023 0.000 0.966 379 K CB -0.265 32.241 32.500 0.011 0.000 0.739 379 K HN 0.179 nan 8.250 nan 0.000 0.443 380 P HA 0.154 nan 4.420 nan 0.000 0.210 380 P C -1.200 176.184 177.300 0.141 0.000 1.801 380 P CA -0.554 62.587 63.100 0.069 0.000 1.276 380 P CB -0.110 31.615 31.700 0.041 0.000 1.572 381 F N 4.142 124.069 119.950 -0.039 0.000 2.539 381 F HA 0.028 4.556 4.527 0.001 0.000 0.393 381 F C -0.681 175.102 175.800 -0.028 0.000 1.032 381 F CA -0.376 57.597 58.000 -0.045 0.000 1.120 381 F CB 0.473 39.435 39.000 -0.064 0.000 1.014 381 F HN 0.101 nan 8.300 nan 0.000 0.546 382 L N 6.192 127.694 121.223 0.465 0.000 2.352 382 L HA 0.576 4.916 4.340 0.001 0.000 0.269 382 L C 0.228 177.191 176.870 0.154 0.000 1.034 382 L CA -0.454 54.474 54.840 0.147 0.000 0.806 382 L CB 1.381 43.511 42.059 0.119 0.000 1.244 382 L HN 0.694 nan 8.230 nan 0.000 0.447 383 A N 2.853 125.674 122.820 0.002 0.000 2.492 383 A HA 0.291 4.611 4.320 0.001 0.000 0.236 383 A C -1.844 175.818 177.584 0.131 0.000 1.078 383 A CA -0.485 51.561 52.037 0.015 0.000 0.773 383 A CB -0.690 18.297 19.000 -0.020 0.000 1.023 383 A HN 0.704 nan 8.150 nan 0.000 0.504 384 P HA 0.002 nan 4.420 nan 0.000 0.259 384 P C 0.272 177.636 177.300 0.106 0.000 1.307 384 P CA 0.982 64.163 63.100 0.135 0.000 0.768 384 P CB 0.111 31.879 31.700 0.113 0.000 1.199 385 N N -1.067 117.685 118.700 0.087 0.000 2.193 385 N HA 0.010 4.751 4.740 0.001 0.000 0.210 385 N C 0.739 176.296 175.510 0.078 0.000 1.215 385 N CA 0.450 53.544 53.050 0.074 0.000 0.901 385 N CB 0.371 38.887 38.487 0.048 0.000 1.060 385 N HN -0.135 nan 8.380 nan 0.000 0.508 386 D N -0.518 119.934 120.400 0.086 0.000 2.259 386 D HA 0.094 4.734 4.640 0.001 0.000 0.216 386 D C 0.720 177.094 176.300 0.123 0.000 0.961 386 D CA 0.408 54.460 54.000 0.087 0.000 0.878 386 D CB 0.412 41.254 40.800 0.069 0.000 1.009 386 D HN 0.004 nan 8.370 nan 0.000 0.490 387 L N 0.930 122.247 121.223 0.157 0.000 2.779 387 L HA 0.174 4.514 4.340 0.001 0.000 0.239 387 L C 0.864 177.898 176.870 0.273 0.000 1.245 387 L CA 0.600 55.564 54.840 0.207 0.000 1.064 387 L CB 0.060 42.234 42.059 0.192 0.000 1.350 387 L HN -0.105 nan 8.230 nan 0.000 0.455 388 Q N -1.877 118.047 119.800 0.207 0.000 2.211 388 Q HA 0.098 4.439 4.340 0.001 0.000 0.242 388 Q C 1.310 177.402 176.000 0.153 0.000 0.825 388 Q CA 1.005 56.923 55.803 0.191 0.000 0.951 388 Q CB 0.460 29.283 28.738 0.141 0.000 1.130 388 Q HN 0.414 nan 8.270 nan 0.000 0.496 389 T N -3.230 111.405 114.554 0.135 0.000 2.975 389 T HA 0.311 4.662 4.350 0.001 0.000 0.257 389 T C 1.346 176.101 174.700 0.093 0.000 1.003 389 T CA -0.368 61.789 62.100 0.096 0.000 0.932 389 T CB 0.181 69.088 68.868 0.065 0.000 1.087 389 T HN -0.114 nan 8.240 nan 0.000 0.512 390 K N 1.072 121.548 120.400 0.127 0.000 2.365 390 K HA 0.096 4.417 4.320 0.001 0.000 0.197 390 K C 1.874 178.562 176.600 0.147 0.000 1.042 390 K CA 0.857 57.209 56.287 0.110 0.000 0.987 390 K CB -0.161 32.401 32.500 0.103 0.000 0.779 390 K HN 0.672 nan 8.250 nan 0.000 0.484 391 H N 0.246 119.382 119.070 0.110 0.000 2.355 391 H HA 0.117 4.674 4.556 0.001 0.000 0.303 391 H C 1.697 177.069 175.328 0.074 0.000 1.061 391 H CA 1.240 57.362 56.048 0.124 0.000 1.368 391 H CB -0.063 29.643 29.762 -0.094 0.000 1.412 391 H HN -0.041 nan 8.280 nan 0.000 0.523 392 L N 0.685 121.846 121.223 -0.103 0.000 2.552 392 L HA -0.042 4.298 4.340 0.001 0.000 0.227 392 L C 2.458 179.279 176.870 -0.082 0.000 1.146 392 L CA 0.993 55.736 54.840 -0.162 0.000 0.858 392 L CB -0.274 41.778 42.059 -0.012 0.000 0.969 392 L HN 0.546 nan 8.230 nan 0.000 0.451 393 Q N -0.059 119.726 119.800 -0.024 0.000 2.204 393 Q HA -0.133 4.207 4.340 0.001 0.000 0.198 393 Q C 2.088 178.094 176.000 0.010 0.000 0.946 393 Q CA 0.764 56.566 55.803 -0.001 0.000 0.859 393 Q CB 0.249 28.998 28.738 0.019 0.000 0.946 393 Q HN 0.327 nan 8.270 nan 0.000 0.474 394 L N 1.571 122.816 121.223 0.036 0.000 2.095 394 L HA -0.030 4.311 4.340 0.001 0.000 0.204 394 L C 2.416 179.384 176.870 0.164 0.000 1.080 394 L CA 1.715 56.631 54.840 0.127 0.000 0.759 394 L CB -0.822 41.311 42.059 0.123 0.000 0.914 394 L HN 0.212 nan 8.230 nan 0.000 0.439 395 K N -0.218 120.181 120.400 -0.001 0.000 1.987 395 K HA -0.260 4.060 4.320 0.001 0.000 0.216 395 K C 2.061 178.604 176.600 -0.095 0.000 1.051 395 K CA 1.881 58.059 56.287 -0.183 0.000 0.942 395 K CB -0.301 31.952 32.500 -0.412 0.000 0.722 395 K HN 0.189 nan 8.250 nan 0.000 0.444 396 E N 0.728 120.880 120.200 -0.082 0.000 2.333 396 E HA -0.238 4.112 4.350 0.001 0.000 0.198 396 E C 1.704 178.302 176.600 -0.003 0.000 1.007 396 E CA 1.266 57.641 56.400 -0.041 0.000 0.845 396 E CB 0.112 29.790 29.700 -0.037 0.000 0.766 396 E HN 0.505 nan 8.360 nan 0.000 0.507 397 E N 0.391 120.601 120.200 0.017 0.000 2.015 397 E HA -0.131 4.220 4.350 0.001 0.000 0.191 397 E C 1.886 178.522 176.600 0.059 0.000 0.991 397 E CA 1.914 58.339 56.400 0.043 0.000 0.802 397 E CB -0.186 29.550 29.700 0.060 0.000 0.759 397 E HN 0.173 nan 8.360 nan 0.000 0.447 398 S N -0.555 115.196 115.700 0.085 0.000 2.603 398 S HA 0.053 4.523 4.470 0.001 0.000 0.220 398 S C 1.771 176.423 174.600 0.086 0.000 0.967 398 S CA 0.337 58.595 58.200 0.097 0.000 0.920 398 S CB 0.544 63.830 63.200 0.144 0.000 0.773 398 S HN 0.159 nan 8.310 nan 0.000 0.529 399 V N 1.756 121.697 119.914 0.045 0.000 2.407 399 V HA 0.032 4.152 4.120 0.001 0.000 0.245 399 V C 2.620 178.770 176.094 0.092 0.000 1.041 399 V CA 1.469 63.798 62.300 0.049 0.000 1.040 399 V CB -0.507 31.306 31.823 -0.017 0.000 0.671 399 V HN 0.455 nan 8.190 nan 0.000 0.455 400 K N -0.178 120.257 120.400 0.058 0.000 2.360 400 K HA -0.153 4.168 4.320 0.001 0.000 0.201 400 K C 1.776 178.412 176.600 0.059 0.000 1.046 400 K CA 1.146 57.464 56.287 0.051 0.000 0.945 400 K CB -0.052 32.466 32.500 0.031 0.000 0.750 400 K HN 0.386 nan 8.250 nan 0.000 0.464 401 L N -0.992 120.277 121.223 0.076 0.000 2.585 401 L HA 0.156 4.497 4.340 0.001 0.000 0.226 401 L C 1.244 178.153 176.870 0.066 0.000 1.113 401 L CA 0.839 55.713 54.840 0.057 0.000 0.876 401 L CB -0.196 41.897 42.059 0.057 0.000 1.072 401 L HN -0.021 nan 8.230 nan 0.000 0.468 402 F N 0.774 120.716 119.950 -0.013 0.000 2.219 402 F HA 0.201 4.728 4.527 0.001 0.000 0.294 402 F C 1.619 177.407 175.800 -0.019 0.000 1.086 402 F CA 0.377 58.365 58.000 -0.020 0.000 1.330 402 F CB 0.104 39.088 39.000 -0.026 0.000 1.047 402 F HN -0.007 nan 8.300 nan 0.000 0.495 403 R N -0.709 119.883 120.500 0.153 0.000 2.668 403 R HA 0.412 4.753 4.340 0.001 0.000 0.268 403 R C 1.289 177.580 176.300 -0.016 0.000 1.232 403 R CA 0.246 56.374 56.100 0.046 0.000 1.166 403 R CB -0.654 29.689 30.300 0.072 0.000 1.179 403 R HN 0.249 nan 8.270 nan 0.000 0.606 404 G N -0.889 107.898 108.800 -0.022 0.000 2.189 404 G HA2 -0.270 3.691 3.960 0.001 0.000 0.267 404 G HA3 -0.270 3.691 3.960 0.001 0.000 0.267 404 G C -0.147 174.722 174.900 -0.053 0.000 0.975 404 G CA 0.459 45.543 45.100 -0.026 0.000 0.644 404 G HN 0.518 nan 8.290 nan 0.000 0.537 405 V N 0.176 120.030 119.914 -0.099 0.000 2.680 405 V HA 0.693 4.813 4.120 0.001 0.000 0.309 405 V C 0.216 176.228 176.094 -0.136 0.000 1.052 405 V CA -1.280 60.945 62.300 -0.124 0.000 0.908 405 V CB 1.539 33.254 31.823 -0.180 0.000 1.001 405 V HN 0.201 nan 8.190 nan 0.000 0.431 406 K N 4.439 124.781 120.400 -0.095 0.000 2.416 406 K HA 0.267 4.588 4.320 0.001 0.000 0.283 406 K C -0.594 175.941 176.600 -0.108 0.000 1.037 406 K CA -0.059 56.185 56.287 -0.072 0.000 0.995 406 K CB 0.892 33.373 32.500 -0.033 0.000 0.938 406 K HN 0.566 nan 8.250 nan 0.000 0.475 407 K N 1.847 122.190 120.400 -0.095 0.000 2.354 407 K HA 0.410 4.730 4.320 0.001 0.000 0.238 407 K C 1.126 177.724 176.600 -0.004 0.000 1.068 407 K CA -0.351 55.881 56.287 -0.092 0.000 0.925 407 K CB 0.913 33.337 32.500 -0.126 0.000 1.286 407 K HN 0.367 nan 8.250 nan 0.000 0.500 408 M N -0.869 118.754 119.600 0.039 0.000 2.962 408 M HA 0.171 4.651 4.480 0.001 0.000 0.242 408 M C 1.465 177.871 176.300 0.176 0.000 1.396 408 M CA 0.863 56.221 55.300 0.096 0.000 1.287 408 M CB 0.076 32.731 32.600 0.092 0.000 1.168 408 M HN 0.780 nan 8.290 nan 0.000 0.557 409 G N 1.218 110.252 108.800 0.390 0.000 3.262 409 G HA2 0.373 4.333 3.960 0.001 0.000 0.222 409 G HA3 0.373 4.333 3.960 0.001 0.000 0.222 409 G C 0.631 175.719 174.900 0.313 0.000 1.269 409 G CA 0.474 45.835 45.100 0.435 0.000 1.032 409 G HN 0.705 nan 8.290 nan 0.000 0.502 410 G N 0.399 109.323 108.800 0.207 0.000 2.860 410 G HA2 -0.196 3.764 3.960 0.001 0.000 0.553 410 G HA3 -0.196 3.764 3.960 0.001 0.000 0.553 410 G C 0.944 175.941 174.900 0.163 0.000 1.439 410 G CA 0.109 45.300 45.100 0.152 0.000 0.879 410 G HN 0.460 nan 8.290 nan 0.000 0.545 411 E N 0.398 120.667 120.200 0.115 0.000 2.070 411 E HA -0.226 4.125 4.350 0.001 0.000 0.197 411 E C 1.855 178.520 176.600 0.109 0.000 1.004 411 E CA 2.268 58.727 56.400 0.099 0.000 0.805 411 E CB -0.389 29.353 29.700 0.070 0.000 0.744 411 E HN 0.735 nan 8.360 nan 0.000 0.451 412 E N -0.020 120.252 120.200 0.119 0.000 2.150 412 E HA -0.053 4.298 4.350 0.001 0.000 0.193 412 E C 1.645 178.362 176.600 0.196 0.000 0.985 412 E CA 0.878 57.349 56.400 0.119 0.000 0.814 412 E CB -0.367 29.390 29.700 0.096 0.000 0.752 412 E HN 0.259 nan 8.360 nan 0.000 0.466 413 F N 0.626 120.613 119.950 0.062 0.000 2.206 413 F HA -0.032 4.496 4.527 0.001 0.000 0.298 413 F C 1.981 177.885 175.800 0.173 0.000 1.090 413 F CA 0.946 59.004 58.000 0.095 0.000 1.323 413 F CB -0.286 38.771 39.000 0.096 0.000 1.028 413 F HN -0.124 nan 8.300 nan 0.000 0.492 414 S N 0.600 116.347 115.700 0.079 0.000 2.387 414 S HA -0.120 4.351 4.470 0.001 0.000 0.226 414 S C 2.159 176.805 174.600 0.076 0.000 1.026 414 S CA 0.652 58.895 58.200 0.071 0.000 0.972 414 S CB -0.404 62.894 63.200 0.164 0.000 0.814 414 S HN 0.344 nan 8.310 nan 0.000 0.477 415 R N 1.705 122.230 120.500 0.042 0.000 2.134 415 R HA -0.178 4.163 4.340 0.001 0.000 0.248 415 R C 2.360 178.597 176.300 -0.104 0.000 1.143 415 R CA 1.501 57.586 56.100 -0.026 0.000 0.957 415 R CB -0.370 29.927 30.300 -0.006 0.000 0.867 415 R HN 0.293 nan 8.270 nan 0.000 0.441 416 R N -0.742 119.681 120.500 -0.129 0.000 2.133 416 R HA -0.206 4.134 4.340 0.001 0.000 0.247 416 R C 1.727 177.773 176.300 -0.423 0.000 1.151 416 R CA 2.167 58.092 56.100 -0.292 0.000 0.971 416 R CB -0.242 29.819 30.300 -0.398 0.000 0.866 416 R HN 0.410 nan 8.270 nan 0.000 0.447 417 Y N -0.738 119.437 120.300 -0.208 0.000 2.500 417 Y HA 0.032 4.582 4.550 0.001 0.000 0.270 417 Y C 1.965 177.567 175.900 -0.497 0.000 1.134 417 Y CA -0.058 57.890 58.100 -0.253 0.000 1.293 417 Y CB 0.180 38.551 38.460 -0.150 0.000 1.063 417 Y HN 0.052 nan 8.280 nan 0.000 0.534 418 L N -0.008 120.970 121.223 -0.408 0.000 1.973 418 L HA -0.271 4.070 4.340 0.001 0.000 0.208 418 L C 2.011 178.660 176.870 -0.368 0.000 1.073 418 L CA 1.692 56.178 54.840 -0.589 0.000 0.746 418 L CB -0.290 41.563 42.059 -0.343 0.000 0.891 418 L HN 0.268 nan 8.230 nan 0.000 0.433 419 Q N -0.414 119.243 119.800 -0.239 0.000 2.197 419 Q HA -0.314 4.027 4.340 0.001 0.000 0.207 419 Q C 1.821 177.720 176.000 -0.169 0.000 0.984 419 Q CA 2.051 57.748 55.803 -0.177 0.000 0.869 419 Q CB -0.242 28.412 28.738 -0.139 0.000 0.906 419 Q HN 0.670 nan 8.270 nan 0.000 0.426 420 Q N -0.034 119.656 119.800 -0.184 0.000 2.403 420 Q HA 0.002 4.342 4.340 0.001 0.000 0.203 420 Q C 1.597 177.521 176.000 -0.126 0.000 0.932 420 Q CA 0.381 56.102 55.803 -0.136 0.000 0.945 420 Q CB 0.110 28.774 28.738 -0.123 0.000 1.045 420 Q HN 0.310 nan 8.270 nan 0.000 0.511 421 L N 0.451 121.558 121.223 -0.194 0.000 2.145 421 L HA 0.148 4.489 4.340 0.001 0.000 0.201 421 L C 1.800 178.560 176.870 -0.182 0.000 1.075 421 L CA 1.574 56.301 54.840 -0.188 0.000 0.773 421 L CB -0.302 41.583 42.059 -0.290 0.000 0.936 421 L HN 0.164 nan 8.230 nan 0.000 0.451 422 E N -0.664 119.418 120.200 -0.196 0.000 2.187 422 E HA -0.265 4.085 4.350 0.001 0.000 0.199 422 E C 2.163 178.685 176.600 -0.130 0.000 1.004 422 E CA 1.472 57.770 56.400 -0.170 0.000 0.813 422 E CB -0.211 29.402 29.700 -0.145 0.000 0.736 422 E HN 0.557 nan 8.360 nan 0.000 0.468 423 S N 0.272 115.905 115.700 -0.113 0.000 2.377 423 S HA -0.111 4.359 4.470 0.001 0.000 0.223 423 S C 1.714 176.273 174.600 -0.067 0.000 1.030 423 S CA 0.669 58.823 58.200 -0.078 0.000 0.970 423 S CB 0.020 63.176 63.200 -0.073 0.000 0.830 423 S HN 0.198 nan 8.310 nan 0.000 0.473 424 E N 0.051 120.204 120.200 -0.078 0.000 2.409 424 E HA 0.010 4.361 4.350 0.001 0.000 0.198 424 E C 1.518 178.073 176.600 -0.076 0.000 1.024 424 E CA 0.675 57.038 56.400 -0.061 0.000 0.861 424 E CB 0.003 29.674 29.700 -0.049 0.000 0.788 424 E HN 0.567 nan 8.360 nan 0.000 0.521 425 I N 0.379 120.873 120.570 -0.126 0.000 3.339 425 I HA -0.107 4.064 4.170 0.001 0.000 0.285 425 I C 1.310 177.402 176.117 -0.041 0.000 1.201 425 I CA 0.159 61.337 61.300 -0.202 0.000 1.434 425 I CB 0.245 37.913 38.000 -0.553 0.000 1.152 425 I HN -0.117 nan 8.210 nan 0.000 0.443 426 D N 1.474 121.873 120.400 -0.001 0.000 2.190 426 D HA -0.213 4.427 4.640 0.001 0.000 0.200 426 D C 1.898 178.270 176.300 0.119 0.000 0.992 426 D CA 1.387 55.448 54.000 0.100 0.000 0.854 426 D CB -0.054 40.771 40.800 0.043 0.000 0.936 426 D HN 0.430 nan 8.370 nan 0.000 0.462 427 E N -0.271 119.955 120.200 0.043 0.000 2.170 427 E HA 0.039 4.389 4.350 0.001 0.000 0.191 427 E C 1.953 178.554 176.600 0.002 0.000 0.981 427 E CA 0.043 56.453 56.400 0.016 0.000 0.830 427 E CB 0.093 29.786 29.700 -0.012 0.000 0.775 427 E HN 0.227 nan 8.360 nan 0.000 0.470 428 L N 0.495 121.726 121.223 0.013 0.000 2.552 428 L HA -0.053 4.287 4.340 0.001 0.000 0.227 428 L C 1.646 178.559 176.870 0.071 0.000 1.146 428 L CA 0.591 55.411 54.840 -0.034 0.000 0.858 428 L CB 0.069 42.142 42.059 0.023 0.000 0.969 428 L HN 0.248 nan 8.230 nan 0.000 0.451 429 Y N -1.086 119.259 120.300 0.075 0.000 2.507 429 Y HA 0.131 4.681 4.550 0.001 0.000 0.263 429 Y C 1.990 177.934 175.900 0.074 0.000 1.093 429 Y CA 0.502 58.701 58.100 0.164 0.000 1.285 429 Y CB 0.355 38.900 38.460 0.142 0.000 1.115 429 Y HN 0.007 nan 8.280 nan 0.000 0.533 430 I N 0.580 121.071 120.570 -0.131 0.000 2.867 430 I HA -0.164 4.007 4.170 0.001 0.000 0.265 430 I C 2.378 178.427 176.117 -0.113 0.000 1.162 430 I CA 0.780 61.959 61.300 -0.203 0.000 1.471 430 I CB -0.245 37.710 38.000 -0.075 0.000 1.123 430 I HN 0.290 nan 8.210 nan 0.000 0.440 431 Q N 1.094 120.855 119.800 -0.065 0.000 2.226 431 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 431 Q C 1.553 177.629 176.000 0.127 0.000 0.975 431 Q CA 1.709 57.500 55.803 -0.020 0.000 0.866 431 Q CB -0.026 28.657 28.738 -0.091 0.000 0.915 431 Q HN 0.614 nan 8.270 nan 0.000 0.440 432 Y N 0.115 120.356 120.300 -0.098 0.000 2.462 432 Y HA 0.115 4.666 4.550 0.001 0.000 0.261 432 Y C 1.809 177.607 175.900 -0.170 0.000 1.146 432 Y CA -0.258 57.789 58.100 -0.088 0.000 1.283 432 Y CB 0.645 39.095 38.460 -0.016 0.000 1.090 432 Y HN 0.242 nan 8.280 nan 0.000 0.526 433 I N -2.324 118.156 120.570 -0.150 0.000 3.904 433 I HA 0.153 4.323 4.170 0.001 0.000 0.333 433 I C 1.095 177.133 176.117 -0.132 0.000 1.361 433 I CA 0.481 61.655 61.300 -0.210 0.000 1.116 433 I CB 0.065 37.854 38.000 -0.352 0.000 1.028 433 I HN -0.126 nan 8.210 nan 0.000 0.398 434 K N 0.145 120.511 120.400 -0.057 0.000 2.399 434 K HA 0.067 4.387 4.320 0.001 0.000 0.204 434 K C 0.876 177.485 176.600 0.015 0.000 1.023 434 K CA 0.072 56.342 56.287 -0.029 0.000 1.127 434 K CB 0.138 32.635 32.500 -0.006 0.000 0.856 434 K HN 0.537 nan 8.250 nan 0.000 0.514 435 H N -1.645 117.343 119.070 -0.136 0.000 3.771 435 H HA 0.174 4.730 4.556 0.001 0.000 0.260 435 H C 1.168 176.308 175.328 -0.314 0.000 1.158 435 H CA 0.281 56.224 56.048 -0.175 0.000 1.170 435 H CB 0.362 30.044 29.762 -0.133 0.000 1.539 435 H HN 0.179 nan 8.280 nan 0.000 0.634 436 N N 0.517 118.988 118.700 -0.381 0.000 2.173 436 N HA -0.106 4.634 4.740 0.001 0.000 0.184 436 N C -0.140 174.632 175.510 -1.230 0.000 1.025 436 N CA 1.418 54.043 53.050 -0.709 0.000 0.852 436 N CB 0.174 38.413 38.487 -0.413 0.000 0.998 436 N HN 0.378 nan 8.380 nan 0.000 0.427 437 D N 0.141 120.167 120.400 -0.623 0.000 2.622 437 D HA 0.289 4.930 4.640 0.001 0.000 0.262 437 D C -0.780 175.390 176.300 -0.217 0.000 1.189 437 D CA -0.633 53.153 54.000 -0.357 0.000 0.985 437 D CB 0.107 40.870 40.800 -0.062 0.000 0.994 437 D HN 0.283 nan 8.370 nan 0.000 0.513 438 S N 0.000 115.536 115.700 -0.273 0.000 2.498 438 S HA 0.000 4.471 4.470 0.001 0.000 0.327 438 S CA 0.000 58.100 58.200 -0.166 0.000 1.107 438 S CB 0.000 63.103 63.200 -0.161 0.000 0.593 438 S HN 0.000 nan 8.310 nan 0.000 0.517