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 3d4o_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLTGKHVVI IGGDARQLEI IRKLSTFDAK ISLVGFDQLD XGFIGVTKXR DATA SEQUENCE IDEVDWNTVD AILLPISGTN EAGKVDTIFS NESIVLTEEX IEKTPNHCVV DATA SEQUENCE YSGISNTYLN QCXKKTNRTL VKLXERDDIA IYNSIPTAEG TIXXAIQHTD DATA SEQUENCE FTIHGANVAV LGLGRVGXSV ARKFAALGAK VKVGARESDL LARIAEXGXE DATA SEQUENCE PFHISKAAQE LRDVDVCINT IPALVVTANV LAEXPSHTFV IDLASKPGGT DATA SEQUENCE DFRYAEKRGI KALLVPGLPG IVAPKTAGRI LADVLVKLLA EP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 175.009 174.900 0.182 0.000 0.946 0 G CA 0.000 45.164 45.100 0.106 0.000 0.502 3 T N 0.792 115.375 114.554 0.048 0.000 2.905 3 T HA 0.292 4.643 4.350 0.001 0.000 0.299 3 T C 1.315 176.033 174.700 0.029 0.000 1.024 3 T CA 1.686 63.803 62.100 0.028 0.000 1.151 3 T CB 1.029 69.902 68.868 0.010 0.000 0.987 3 T HN 0.669 nan 8.240 nan 0.000 0.535 4 G N 2.800 111.616 108.800 0.027 0.000 2.284 4 G HA2 -0.256 3.704 3.960 0.001 0.000 0.247 4 G HA3 -0.256 3.704 3.960 0.001 0.000 0.247 4 G C 0.183 175.120 174.900 0.061 0.000 1.012 4 G CA 0.047 45.166 45.100 0.032 0.000 0.618 4 G HN 0.649 nan 8.290 nan 0.000 0.521 5 K N 1.194 121.636 120.400 0.071 0.000 2.368 5 K HA 0.475 4.795 4.320 0.001 0.000 0.282 5 K C 0.043 176.732 176.600 0.148 0.000 1.035 5 K CA -0.196 56.153 56.287 0.104 0.000 0.973 5 K CB 0.387 32.936 32.500 0.081 0.000 0.957 5 K HN 0.512 nan 8.250 nan 0.000 0.474 6 H N 2.818 121.916 119.070 0.045 0.000 2.595 6 H HA 0.405 4.962 4.556 0.001 0.000 0.313 6 H C -1.169 174.178 175.328 0.032 0.000 1.023 6 H CA -0.934 55.130 56.048 0.025 0.000 1.218 6 H CB 0.732 30.507 29.762 0.022 0.000 1.403 6 H HN 0.209 nan 8.280 nan 0.000 0.477 7 V N 6.288 126.253 119.914 0.084 0.000 2.555 7 V HA 0.197 4.317 4.120 0.001 0.000 0.302 7 V C -0.300 175.747 176.094 -0.078 0.000 1.038 7 V CA -0.791 61.486 62.300 -0.038 0.000 0.887 7 V CB 1.896 33.713 31.823 -0.011 0.000 0.991 7 V HN 0.517 nan 8.190 nan 0.000 0.434 8 V N 6.147 125.993 119.914 -0.113 0.000 2.370 8 V HA 0.481 4.602 4.120 0.001 0.000 0.283 8 V C -0.142 175.959 176.094 0.012 0.000 1.023 8 V CA -0.341 61.915 62.300 -0.072 0.000 0.857 8 V CB 1.539 33.294 31.823 -0.112 0.000 0.985 8 V HN 0.642 nan 8.190 nan 0.000 0.443 9 I N 6.400 126.975 120.570 0.007 0.000 2.328 9 I HA 0.446 4.617 4.170 0.001 0.000 0.287 9 I C -0.461 175.753 176.117 0.162 0.000 1.012 9 I CA -0.216 61.108 61.300 0.041 0.000 1.195 9 I CB 1.207 39.154 38.000 -0.087 0.000 1.350 9 I HN 0.440 nan 8.210 nan 0.000 0.464 10 I N 6.247 126.939 120.570 0.204 0.000 2.328 10 I HA 0.467 4.638 4.170 0.001 0.000 0.287 10 I C 1.015 177.282 176.117 0.250 0.000 1.012 10 I CA -0.302 61.139 61.300 0.236 0.000 1.195 10 I CB 0.920 39.037 38.000 0.195 0.000 1.350 10 I HN 0.820 nan 8.210 nan 0.000 0.464 11 G N 4.491 113.461 108.800 0.283 0.000 2.682 11 G HA2 0.150 4.110 3.960 0.001 0.000 0.256 11 G HA3 0.150 4.110 3.960 0.001 0.000 0.256 11 G C 0.117 175.125 174.900 0.180 0.000 1.333 11 G CA -0.179 44.962 45.100 0.069 0.000 0.904 11 G HN 1.468 nan 8.290 nan 0.000 0.569 12 G N -1.576 107.266 108.800 0.070 0.000 2.265 12 G HA2 0.595 4.556 3.960 0.001 0.000 0.246 12 G HA3 0.595 4.556 3.960 0.001 0.000 0.246 12 G C -0.561 174.423 174.900 0.140 0.000 1.299 12 G CA 0.728 45.920 45.100 0.153 0.000 1.117 12 G HN 2.476 nan 8.290 nan 0.000 0.485 13 D N -1.958 118.596 120.400 0.257 0.000 2.989 13 D HA 0.740 5.380 4.640 0.001 0.000 0.284 13 D C 1.655 178.253 176.300 0.497 0.000 1.212 13 D CA 0.796 54.947 54.000 0.251 0.000 1.055 13 D CB 0.395 41.233 40.800 0.063 0.000 1.351 13 D HN 1.417 nan 8.370 nan 0.000 0.611 14 A N -0.410 122.625 122.820 0.358 0.000 1.986 14 A HA -0.223 4.098 4.320 0.001 0.000 0.220 14 A C 2.091 179.811 177.584 0.227 0.000 1.171 14 A CA 2.442 54.697 52.037 0.363 0.000 0.640 14 A CB -1.057 18.072 19.000 0.215 0.000 0.811 14 A HN 0.595 nan 8.150 nan 0.000 0.451 15 R N -1.033 119.568 120.500 0.168 0.000 2.148 15 R HA -0.131 4.209 4.340 0.001 0.000 0.227 15 R C 1.648 177.995 176.300 0.079 0.000 1.103 15 R CA 1.622 57.781 56.100 0.099 0.000 0.983 15 R CB -0.394 29.951 30.300 0.074 0.000 0.874 15 R HN 0.384 nan 8.270 nan 0.000 0.451 16 Q N 1.145 121.028 119.800 0.138 0.000 2.224 16 Q HA 0.052 4.393 4.340 0.001 0.000 0.203 16 Q C 2.081 178.044 176.000 -0.062 0.000 0.970 16 Q CA 1.174 57.027 55.803 0.083 0.000 0.865 16 Q CB -0.147 28.746 28.738 0.258 0.000 0.922 16 Q HN 0.402 nan 8.270 nan 0.000 0.445 17 L N 0.249 121.461 121.223 -0.018 0.000 2.131 17 L HA -0.185 4.155 4.340 0.001 0.000 0.210 17 L C 1.897 178.678 176.870 -0.148 0.000 1.092 17 L CA 0.929 55.696 54.840 -0.122 0.000 0.759 17 L CB -0.399 41.678 42.059 0.030 0.000 0.903 17 L HN 0.201 nan 8.230 nan 0.000 0.435 18 E N 0.299 120.458 120.200 -0.068 0.000 2.107 18 E HA -0.102 4.248 4.350 0.001 0.000 0.191 18 E C 2.284 178.809 176.600 -0.125 0.000 0.982 18 E CA 0.980 57.339 56.400 -0.069 0.000 0.809 18 E CB -0.101 29.579 29.700 -0.034 0.000 0.756 18 E HN 0.524 nan 8.360 nan 0.000 0.459 19 I N 0.821 121.305 120.570 -0.142 0.000 2.202 19 I HA -0.238 3.932 4.170 0.001 0.000 0.242 19 I C 2.390 178.361 176.117 -0.243 0.000 1.091 19 I CA 0.901 62.097 61.300 -0.174 0.000 1.368 19 I CB -0.238 37.679 38.000 -0.138 0.000 1.058 19 I HN 0.021 nan 8.210 nan 0.000 0.410 20 I N 0.304 120.665 120.570 -0.348 0.000 2.226 20 I HA -0.312 3.858 4.170 0.001 0.000 0.245 20 I C 2.802 178.648 176.117 -0.452 0.000 1.100 20 I CA 1.335 62.329 61.300 -0.509 0.000 1.374 20 I CB -0.398 37.068 38.000 -0.891 0.000 1.057 20 I HN 0.189 nan 8.210 nan 0.000 0.413 21 R N 1.228 121.487 120.500 -0.401 0.000 2.070 21 R HA -0.246 4.094 4.340 0.001 0.000 0.233 21 R C 2.354 178.616 176.300 -0.065 0.000 1.137 21 R CA 1.913 57.907 56.100 -0.177 0.000 0.945 21 R CB -0.115 30.156 30.300 -0.049 0.000 0.845 21 R HN 0.029 nan 8.270 nan 0.000 0.430 22 K N 0.260 120.612 120.400 -0.080 0.000 2.009 22 K HA -0.128 4.192 4.320 0.001 0.000 0.210 22 K C 1.885 178.475 176.600 -0.017 0.000 1.049 22 K CA 1.450 57.714 56.287 -0.038 0.000 0.929 22 K CB -0.374 32.034 32.500 -0.154 0.000 0.714 22 K HN 0.092 nan 8.250 nan 0.000 0.440 23 L N 0.703 121.853 121.223 -0.120 0.000 2.191 23 L HA -0.086 4.254 4.340 0.001 0.000 0.212 23 L C 2.422 179.302 176.870 0.017 0.000 1.103 23 L CA 1.687 56.479 54.840 -0.079 0.000 0.769 23 L CB -1.171 40.807 42.059 -0.135 0.000 0.908 23 L HN 0.262 nan 8.230 nan 0.000 0.438 24 S N -1.424 114.265 115.700 -0.017 0.000 2.357 24 S HA -0.177 4.294 4.470 0.001 0.000 0.221 24 S C 2.059 176.699 174.600 0.065 0.000 1.031 24 S CA 1.771 59.974 58.200 0.005 0.000 0.982 24 S CB -0.175 63.017 63.200 -0.013 0.000 0.853 24 S HN 0.481 nan 8.310 nan 0.000 0.458 25 T N 1.234 115.852 114.554 0.107 0.000 2.720 25 T HA -0.045 4.305 4.350 0.001 0.000 0.268 25 T C 1.023 175.774 174.700 0.086 0.000 1.037 25 T CA 1.335 63.499 62.100 0.106 0.000 1.144 25 T CB -0.457 68.505 68.868 0.156 0.000 0.864 25 T HN 0.427 nan 8.240 nan 0.000 0.444 26 F N 1.154 121.082 119.950 -0.035 0.000 2.816 26 F HA 0.161 4.689 4.527 0.001 0.000 0.302 26 F C 1.157 176.941 175.800 -0.027 0.000 1.178 26 F CA -0.077 57.904 58.000 -0.032 0.000 1.421 26 F CB -0.455 38.521 39.000 -0.040 0.000 1.114 26 F HN 0.089 nan 8.300 nan 0.000 0.573 27 D N -0.591 119.869 120.400 0.099 0.000 3.068 27 D HA -0.177 4.464 4.640 0.001 0.000 0.218 27 D C 0.209 176.539 176.300 0.049 0.000 1.145 27 D CA 0.617 54.643 54.000 0.044 0.000 0.896 27 D CB -1.100 39.705 40.800 0.009 0.000 1.105 27 D HN 0.249 nan 8.370 nan 0.000 0.423 28 A N 0.590 123.447 122.820 0.062 0.000 2.371 28 A HA 0.423 4.743 4.320 0.001 0.000 0.257 28 A C 0.549 178.149 177.584 0.028 0.000 1.089 28 A CA -0.062 52.003 52.037 0.046 0.000 0.794 28 A CB 0.637 19.657 19.000 0.032 0.000 1.029 28 A HN 0.264 nan 8.150 nan 0.000 0.488 29 K N 2.265 122.687 120.400 0.037 0.000 2.297 29 K HA 0.477 4.797 4.320 0.001 0.000 0.286 29 K C -1.231 175.414 176.600 0.076 0.000 1.053 29 K CA 0.017 56.311 56.287 0.012 0.000 0.940 29 K CB 0.180 32.646 32.500 -0.057 0.000 1.019 29 K HN 0.596 nan 8.250 nan 0.000 0.475 30 I N 3.260 123.847 120.570 0.029 0.000 2.418 30 I HA 0.129 4.299 4.170 0.001 0.000 0.287 30 I C -0.619 175.514 176.117 0.026 0.000 1.008 30 I CA -0.756 60.561 61.300 0.028 0.000 1.104 30 I CB 2.185 40.143 38.000 -0.069 0.000 1.264 30 I HN 0.538 nan 8.210 nan 0.000 0.438 31 S N 6.822 122.570 115.700 0.080 0.000 2.438 31 S HA 0.483 4.954 4.470 0.001 0.000 0.293 31 S C -0.526 174.062 174.600 -0.020 0.000 1.141 31 S CA -0.459 57.767 58.200 0.043 0.000 1.080 31 S CB 1.169 64.428 63.200 0.098 0.000 0.978 31 S HN 0.325 nan 8.310 nan 0.000 0.479 32 L N 5.330 126.535 121.223 -0.030 0.000 2.280 32 L HA 0.578 4.918 4.340 0.001 0.000 0.287 32 L C -0.999 175.938 176.870 0.113 0.000 1.023 32 L CA -0.293 54.526 54.840 -0.036 0.000 0.819 32 L CB 1.148 43.106 42.059 -0.169 0.000 1.212 32 L HN 0.445 nan 8.230 nan 0.000 0.420 33 V N 4.579 124.623 119.914 0.217 0.000 2.448 33 V HA 0.712 4.832 4.120 0.001 0.000 0.295 33 V C 0.741 177.039 176.094 0.340 0.000 1.025 33 V CA 0.143 62.578 62.300 0.225 0.000 0.859 33 V CB 1.125 33.036 31.823 0.147 0.000 0.988 33 V HN 0.901 nan 8.190 nan 0.000 0.431 34 G N 4.100 113.039 108.800 0.231 0.000 2.134 34 G HA2 -0.226 3.735 3.960 0.001 0.000 0.209 34 G HA3 -0.226 3.735 3.960 0.001 0.000 0.209 34 G C -0.179 174.643 174.900 -0.129 0.000 0.993 34 G CA -0.069 45.054 45.100 0.039 0.000 0.669 34 G HN 0.630 nan 8.290 nan 0.000 0.519 35 F N 1.164 121.186 119.950 0.121 0.000 2.841 35 F HA 0.316 4.843 4.527 0.001 0.000 0.358 35 F C 1.204 177.065 175.800 0.101 0.000 1.261 35 F CA -0.848 57.230 58.000 0.131 0.000 1.233 35 F CB 0.527 39.532 39.000 0.009 0.000 1.008 35 F HN 0.052 nan 8.300 nan 0.000 0.507 36 D N 0.445 120.969 120.400 0.208 0.000 2.263 36 D HA -0.154 4.486 4.640 0.001 0.000 0.208 36 D C 0.831 177.211 176.300 0.133 0.000 0.971 36 D CA 1.100 55.186 54.000 0.143 0.000 0.867 36 D CB 0.113 40.971 40.800 0.096 0.000 0.929 36 D HN 0.518 nan 8.370 nan 0.000 0.492 37 Q N 0.728 120.627 119.800 0.165 0.000 2.824 37 Q HA 0.436 4.776 4.340 0.001 0.000 0.371 37 Q C -0.615 175.507 176.000 0.204 0.000 1.071 37 Q CA -0.439 55.454 55.803 0.150 0.000 1.064 37 Q CB 0.773 29.585 28.738 0.123 0.000 1.332 37 Q HN -0.016 nan 8.270 nan 0.000 0.445 38 L N 0.371 121.695 121.223 0.167 0.000 2.313 38 L HA 0.629 4.969 4.340 0.001 0.000 0.268 38 L C -0.026 176.881 176.870 0.060 0.000 1.010 38 L CA 0.276 55.201 54.840 0.141 0.000 0.814 38 L CB 1.346 43.497 42.059 0.154 0.000 1.304 38 L HN 0.543 nan 8.230 nan 0.000 0.441 42 F N 0.235 120.143 119.950 -0.071 0.000 2.640 42 F HA 0.755 5.282 4.527 0.001 0.000 0.324 42 F C 0.966 176.733 175.800 -0.055 0.000 1.077 42 F CA -0.497 57.463 58.000 -0.066 0.000 0.965 42 F CB 1.035 39.981 39.000 -0.088 0.000 1.351 42 F HN 0.593 nan 8.300 nan 0.000 0.487 43 I N 0.317 120.983 120.570 0.161 0.000 2.634 43 I HA 0.505 4.675 4.170 0.001 0.000 0.284 43 I C 1.210 177.360 176.117 0.056 0.000 1.124 43 I CA 0.118 61.461 61.300 0.073 0.000 1.417 43 I CB -0.325 37.703 38.000 0.047 0.000 1.396 43 I HN 1.208 nan 8.210 nan 0.000 0.571 44 G N 3.240 112.053 108.800 0.023 0.000 2.175 44 G HA2 -0.047 3.913 3.960 0.001 0.000 0.265 44 G HA3 -0.047 3.913 3.960 0.001 0.000 0.265 44 G C 0.233 175.126 174.900 -0.010 0.000 0.979 44 G CA 0.547 45.647 45.100 0.001 0.000 0.663 44 G HN 1.842 nan 8.290 nan 0.000 0.533 45 V N 1.308 121.225 119.914 0.005 0.000 2.394 45 V HA 0.613 4.733 4.120 0.001 0.000 0.282 45 V C 0.382 176.472 176.094 -0.006 0.000 1.031 45 V CA 0.089 62.379 62.300 -0.017 0.000 0.881 45 V CB 1.698 33.515 31.823 -0.009 0.000 0.982 45 V HN 0.263 nan 8.190 nan 0.000 0.451 46 T N 5.784 120.326 114.554 -0.021 0.000 2.786 46 T HA 0.444 4.795 4.350 0.001 0.000 0.283 46 T C -0.054 174.643 174.700 -0.006 0.000 0.992 46 T CA -0.724 61.368 62.100 -0.014 0.000 0.954 46 T CB 1.225 70.076 68.868 -0.029 0.000 0.934 46 T HN 0.568 nan 8.240 nan 0.000 0.440 50 I N 1.194 121.809 120.570 0.075 0.000 2.335 50 I HA -0.204 3.966 4.170 0.001 0.000 0.251 50 I C 1.830 178.034 176.117 0.145 0.000 1.129 50 I CA 2.659 64.035 61.300 0.126 0.000 1.402 50 I CB 0.139 38.247 38.000 0.179 0.000 1.069 50 I HN 0.873 nan 8.210 nan 0.000 0.424 51 D N -0.622 119.845 120.400 0.112 0.000 2.378 51 D HA -0.168 4.472 4.640 0.001 0.000 0.227 51 D C 1.376 177.713 176.300 0.061 0.000 1.012 51 D CA 0.670 54.738 54.000 0.114 0.000 0.905 51 D CB -0.267 40.585 40.800 0.087 0.000 0.895 51 D HN 0.554 nan 8.370 nan 0.000 0.532 52 E N 0.242 120.444 120.200 0.003 0.000 2.473 52 E HA 0.097 4.447 4.350 0.001 0.000 0.204 52 E C 0.223 176.739 176.600 -0.139 0.000 0.994 52 E CA -0.185 56.189 56.400 -0.042 0.000 0.945 52 E CB 1.358 31.041 29.700 -0.027 0.000 0.990 52 E HN 0.056 nan 8.360 nan 0.000 0.493 53 V N 2.646 122.388 119.914 -0.287 0.000 2.599 53 V HA -0.079 4.041 4.120 0.001 0.000 0.300 53 V C 0.268 175.994 176.094 -0.614 0.000 1.034 53 V CA 0.300 62.238 62.300 -0.602 0.000 1.115 53 V CB 0.550 31.555 31.823 -1.364 0.000 0.934 53 V HN 0.103 nan 8.190 nan 0.000 0.485 54 D N 3.880 124.070 120.400 -0.350 0.000 2.558 54 D HA 0.141 4.781 4.640 0.001 0.000 0.221 54 D C 0.694 176.923 176.300 -0.117 0.000 1.143 54 D CA -0.209 53.705 54.000 -0.143 0.000 1.010 54 D CB 0.001 40.800 40.800 -0.002 0.000 1.068 54 D HN 0.554 nan 8.370 nan 0.000 0.511 55 W N 1.742 123.068 121.300 0.044 0.000 2.364 55 W HA -0.146 4.514 4.660 0.001 0.000 0.281 55 W C 2.072 178.592 176.519 0.001 0.000 1.219 55 W CA 0.317 57.664 57.345 0.002 0.000 1.220 55 W CB -0.376 29.080 29.460 -0.005 0.000 1.127 55 W HN 0.352 nan 8.180 nan 0.000 0.556 56 N N -0.005 118.830 118.700 0.224 0.000 2.348 56 N HA -0.146 4.594 4.740 0.001 0.000 0.185 56 N C 1.427 177.015 175.510 0.129 0.000 1.019 56 N CA 1.945 55.084 53.050 0.149 0.000 0.880 56 N CB -0.164 38.392 38.487 0.115 0.000 0.965 56 N HN 0.122 nan 8.380 nan 0.000 0.437 57 T N -3.620 111.026 114.554 0.153 0.000 3.132 57 T HA 0.300 4.651 4.350 0.001 0.000 0.274 57 T C 0.059 174.890 174.700 0.219 0.000 1.011 57 T CA -0.496 61.726 62.100 0.204 0.000 0.899 57 T CB -0.294 68.720 68.868 0.243 0.000 1.089 57 T HN -0.206 nan 8.240 nan 0.000 0.543 58 V N 2.751 122.691 119.914 0.043 0.000 2.488 58 V HA 0.238 4.359 4.120 0.001 0.000 0.277 58 V C 0.634 176.712 176.094 -0.027 0.000 1.046 58 V CA -0.231 61.972 62.300 -0.161 0.000 0.986 58 V CB 1.208 32.955 31.823 -0.127 0.000 0.989 58 V HN 0.406 nan 8.190 nan 0.000 0.475 59 D N 3.175 123.590 120.400 0.025 0.000 2.327 59 D HA 0.290 4.930 4.640 0.001 0.000 0.205 59 D C 0.552 176.920 176.300 0.113 0.000 0.989 59 D CA 0.905 54.992 54.000 0.145 0.000 0.873 59 D CB 1.102 42.043 40.800 0.236 0.000 0.955 59 D HN 0.650 nan 8.370 nan 0.000 0.515 60 A N 0.498 123.364 122.820 0.077 0.000 2.566 60 A HA 0.584 4.905 4.320 0.001 0.000 0.297 60 A C -1.365 176.289 177.584 0.117 0.000 1.059 60 A CA -0.589 51.537 52.037 0.148 0.000 0.691 60 A CB 1.185 20.325 19.000 0.234 0.000 1.282 60 A HN 0.001 nan 8.150 nan 0.000 0.401 61 I N 2.193 122.861 120.570 0.164 0.000 2.362 61 I HA 0.351 4.521 4.170 0.001 0.000 0.289 61 I C -1.172 175.060 176.117 0.191 0.000 0.994 61 I CA -0.717 60.681 61.300 0.164 0.000 1.158 61 I CB 1.599 39.703 38.000 0.172 0.000 1.315 61 I HN 0.391 nan 8.210 nan 0.000 0.451 62 L N 7.685 128.997 121.223 0.149 0.000 2.276 62 L HA 0.491 4.831 4.340 0.001 0.000 0.286 62 L C -0.149 176.801 176.870 0.134 0.000 1.024 62 L CA -0.065 54.858 54.840 0.138 0.000 0.826 62 L CB 0.917 43.006 42.059 0.051 0.000 1.211 62 L HN 0.421 nan 8.230 nan 0.000 0.422 63 L N 4.640 125.946 121.223 0.138 0.000 2.352 63 L HA 0.603 4.944 4.340 0.001 0.000 0.269 63 L C -1.918 175.020 176.870 0.112 0.000 1.034 63 L CA -1.981 52.933 54.840 0.123 0.000 0.806 63 L CB 1.177 43.300 42.059 0.107 0.000 1.244 63 L HN 0.358 nan 8.230 nan 0.000 0.447 64 P HA 0.010 nan 4.420 nan 0.000 0.271 64 P C 0.961 178.307 177.300 0.076 0.000 1.238 64 P CA -0.379 62.776 63.100 0.092 0.000 0.794 64 P CB 0.574 32.318 31.700 0.073 0.000 0.959 65 I N 0.508 121.119 120.570 0.068 0.000 2.315 65 I HA -0.210 3.960 4.170 0.001 0.000 0.251 65 I C 1.741 177.888 176.117 0.049 0.000 1.125 65 I CA 2.257 63.592 61.300 0.058 0.000 1.392 65 I CB -1.476 36.555 38.000 0.051 0.000 1.065 65 I HN 0.361 nan 8.210 nan 0.000 0.424 66 S N -0.740 114.986 115.700 0.043 0.000 2.575 66 S HA 0.265 4.736 4.470 0.001 0.000 0.215 66 S C 1.500 176.121 174.600 0.035 0.000 0.966 66 S CA 0.385 58.604 58.200 0.032 0.000 0.911 66 S CB 0.172 63.384 63.200 0.019 0.000 0.780 66 S HN 0.579 nan 8.310 nan 0.000 0.514 67 G N 1.657 110.486 108.800 0.047 0.000 2.601 67 G HA2 -0.313 3.647 3.960 0.001 0.000 0.306 67 G HA3 -0.313 3.647 3.960 0.001 0.000 0.306 67 G C 0.194 175.120 174.900 0.044 0.000 1.172 67 G CA 1.059 46.191 45.100 0.054 0.000 0.966 67 G HN 1.580 nan 8.290 nan 0.000 0.542 68 T N -0.848 113.727 114.554 0.036 0.000 2.887 68 T HA 0.634 4.984 4.350 0.001 0.000 0.292 68 T C 0.137 174.812 174.700 -0.041 0.000 1.087 68 T CA 0.323 62.420 62.100 -0.005 0.000 1.009 68 T CB 1.921 70.783 68.868 -0.010 0.000 1.203 68 T HN 1.500 nan 8.240 nan 0.000 0.518 69 N N 0.365 119.005 118.700 -0.100 0.000 2.366 69 N HA 0.238 4.978 4.740 0.001 0.000 0.277 69 N C 0.622 176.016 175.510 -0.193 0.000 1.275 69 N CA -0.697 52.287 53.050 -0.111 0.000 0.964 69 N CB -0.002 38.420 38.487 -0.108 0.000 1.167 69 N HN 0.615 nan 8.380 nan 0.000 0.568 70 E N -1.428 118.680 120.200 -0.155 0.000 2.511 70 E HA 0.036 4.387 4.350 0.001 0.000 0.196 70 E C 0.631 177.024 176.600 -0.345 0.000 1.066 70 E CA 0.442 56.753 56.400 -0.148 0.000 0.871 70 E CB -0.252 29.429 29.700 -0.032 0.000 0.863 70 E HN 0.682 nan 8.360 nan 0.000 0.520 71 A N -0.392 122.171 122.820 -0.427 0.000 2.303 71 A HA 0.418 4.738 4.320 0.001 0.000 0.217 71 A C 1.591 178.731 177.584 -0.741 0.000 1.205 71 A CA 0.730 52.503 52.037 -0.440 0.000 0.875 71 A CB 0.292 19.172 19.000 -0.201 0.000 0.910 71 A HN 0.212 nan 8.150 nan 0.000 0.501 72 G N -0.548 107.664 108.800 -0.980 0.000 2.157 72 G HA2 -0.221 3.739 3.960 0.001 0.000 0.239 72 G HA3 -0.221 3.739 3.960 0.001 0.000 0.239 72 G C 0.256 175.014 174.900 -0.236 0.000 0.982 72 G CA 0.288 44.965 45.100 -0.706 0.000 0.650 72 G HN 0.464 nan 8.290 nan 0.000 0.527 73 K N 0.966 121.240 120.400 -0.209 0.000 2.350 73 K HA 0.476 4.796 4.320 0.001 0.000 0.279 73 K C 0.117 176.681 176.600 -0.061 0.000 1.027 73 K CA -0.028 56.200 56.287 -0.099 0.000 0.969 73 K CB 0.996 33.443 32.500 -0.087 0.000 0.954 73 K HN 0.206 nan 8.250 nan 0.000 0.474 74 V N 4.062 123.963 119.914 -0.021 0.000 2.417 74 V HA 0.127 4.248 4.120 0.001 0.000 0.291 74 V C -0.202 175.885 176.094 -0.011 0.000 1.024 74 V CA -1.077 61.224 62.300 0.002 0.000 0.861 74 V CB 1.587 33.436 31.823 0.043 0.000 0.985 74 V HN 0.690 nan 8.190 nan 0.000 0.436 75 D N 2.318 122.707 120.400 -0.018 0.000 2.372 75 D HA 0.516 5.156 4.640 0.001 0.000 0.243 75 D C 0.158 176.420 176.300 -0.063 0.000 1.121 75 D CA 0.643 54.618 54.000 -0.042 0.000 0.898 75 D CB 1.447 42.222 40.800 -0.043 0.000 1.202 75 D HN 0.712 nan 8.370 nan 0.000 0.428 76 T N 0.180 114.666 114.554 -0.114 0.000 3.012 76 T HA 0.376 4.726 4.350 0.001 0.000 0.330 76 T C 0.220 174.757 174.700 -0.272 0.000 1.321 76 T CA -0.706 61.275 62.100 -0.199 0.000 1.067 76 T CB 0.459 69.192 68.868 -0.225 0.000 1.235 76 T HN 0.369 nan 8.240 nan 0.000 0.479 77 I N 0.509 120.785 120.570 -0.490 0.000 3.941 77 I HA 0.462 4.632 4.170 0.001 0.000 0.335 77 I C -0.426 175.259 176.117 -0.719 0.000 1.402 77 I CA -0.159 60.772 61.300 -0.615 0.000 1.112 77 I CB -0.067 37.492 38.000 -0.735 0.000 1.043 77 I HN 0.364 nan 8.210 nan 0.000 0.395 78 F N 0.881 120.696 119.950 -0.225 0.000 2.735 78 F HA 0.466 4.994 4.527 0.001 0.000 0.308 78 F C 0.551 176.281 175.800 -0.117 0.000 1.112 78 F CA -0.509 57.393 58.000 -0.164 0.000 1.235 78 F CB 0.420 39.285 39.000 -0.224 0.000 1.027 78 F HN 0.127 nan 8.300 nan 0.000 0.528 79 S N 0.792 116.482 115.700 -0.017 0.000 2.565 79 S HA 0.265 4.736 4.470 0.001 0.000 0.274 79 S C -1.078 173.504 174.600 -0.030 0.000 1.144 79 S CA -0.844 57.356 58.200 -0.000 0.000 0.849 79 S CB 0.670 63.877 63.200 0.012 0.000 1.103 79 S HN 0.355 nan 8.310 nan 0.000 0.455 80 N N 0.897 119.590 118.700 -0.010 0.000 2.535 80 N HA 0.333 5.074 4.740 0.001 0.000 0.294 80 N C -0.202 175.305 175.510 -0.004 0.000 1.408 80 N CA -0.317 52.724 53.050 -0.015 0.000 0.927 80 N CB 0.861 39.339 38.487 -0.015 0.000 1.276 80 N HN 0.694 nan 8.380 nan 0.000 0.505 81 E N 0.399 120.599 120.200 -0.000 0.000 2.195 81 E HA 0.359 4.710 4.350 0.001 0.000 0.271 81 E C -0.749 175.854 176.600 0.005 0.000 0.923 81 E CA -0.930 55.476 56.400 0.010 0.000 0.790 81 E CB 1.775 31.490 29.700 0.024 0.000 1.155 81 E HN 0.239 nan 8.360 nan 0.000 0.402 82 S N 0.645 116.351 115.700 0.009 0.000 2.565 82 S HA 0.597 5.068 4.470 0.001 0.000 0.276 82 S C -0.266 174.347 174.600 0.021 0.000 1.326 82 S CA -0.240 57.965 58.200 0.007 0.000 1.045 82 S CB -0.414 62.789 63.200 0.005 0.000 0.918 82 S HN 0.508 nan 8.310 nan 0.000 0.505 83 I N 4.578 125.159 120.570 0.017 0.000 2.529 83 I HA 0.349 4.520 4.170 0.001 0.000 0.284 83 I C -1.293 174.840 176.117 0.027 0.000 1.088 83 I CA -0.707 60.616 61.300 0.039 0.000 1.062 83 I CB 2.083 40.114 38.000 0.051 0.000 1.218 83 I HN 0.277 nan 8.210 nan 0.000 0.442 84 V N 6.369 126.305 119.914 0.037 0.000 2.483 84 V HA 0.391 4.512 4.120 0.001 0.000 0.297 84 V C -0.471 175.654 176.094 0.051 0.000 1.027 84 V CA -0.652 61.656 62.300 0.014 0.000 0.855 84 V CB 2.382 34.199 31.823 -0.010 0.000 0.995 84 V HN 0.460 nan 8.190 nan 0.000 0.424 85 L N 6.060 127.316 121.223 0.056 0.000 2.265 85 L HA 0.706 5.046 4.340 0.001 0.000 0.288 85 L C 0.509 177.439 176.870 0.101 0.000 1.058 85 L CA 0.692 55.573 54.840 0.069 0.000 0.809 85 L CB 1.388 43.496 42.059 0.082 0.000 1.179 85 L HN 0.912 nan 8.230 nan 0.000 0.429 86 T N -0.275 114.288 114.554 0.015 0.000 2.912 86 T HA 0.320 4.670 4.350 0.001 0.000 0.288 86 T C 0.769 175.409 174.700 -0.100 0.000 1.030 86 T CA -0.407 61.710 62.100 0.028 0.000 1.020 86 T CB 1.362 70.232 68.868 0.004 0.000 1.056 86 T HN 0.720 nan 8.240 nan 0.000 0.480 87 E N 0.740 120.881 120.200 -0.098 0.000 2.097 87 E HA -0.197 4.153 4.350 0.001 0.000 0.196 87 E C 0.847 177.341 176.600 -0.177 0.000 1.000 87 E CA 1.243 57.548 56.400 -0.159 0.000 0.804 87 E CB 0.033 29.646 29.700 -0.145 0.000 0.740 87 E HN 0.809 nan 8.360 nan 0.000 0.454 91 E N 4.134 124.202 120.200 -0.220 0.000 2.268 91 E HA -0.165 4.185 4.350 0.001 0.000 0.195 91 E C 1.289 177.831 176.600 -0.097 0.000 0.995 91 E CA 1.157 57.476 56.400 -0.135 0.000 0.836 91 E CB -0.166 29.469 29.700 -0.109 0.000 0.763 91 E HN 0.580 nan 8.360 nan 0.000 0.491 92 K N 1.639 121.972 120.400 -0.111 0.000 2.404 92 K HA 0.066 4.386 4.320 0.001 0.000 0.194 92 K C 0.518 177.155 176.600 0.061 0.000 1.023 92 K CA 0.379 56.663 56.287 -0.006 0.000 1.094 92 K CB 0.080 32.609 32.500 0.048 0.000 0.841 92 K HN 0.087 nan 8.250 nan 0.000 0.523 93 T N 0.786 115.345 114.554 0.008 0.000 2.868 93 T HA 0.274 4.624 4.350 0.001 0.000 0.292 93 T C -2.322 172.358 174.700 -0.033 0.000 1.028 93 T CA -1.772 60.352 62.100 0.041 0.000 1.059 93 T CB 0.999 69.867 68.868 0.001 0.000 0.991 93 T HN -0.031 nan 8.240 nan 0.000 0.531 94 P HA 0.223 nan 4.420 nan 0.000 0.272 94 P C 0.473 177.649 177.300 -0.207 0.000 1.230 94 P CA -0.522 62.502 63.100 -0.126 0.000 0.788 94 P CB 0.569 32.175 31.700 -0.155 0.000 0.949 95 N N 0.749 119.395 118.700 -0.091 0.000 2.137 95 N HA -0.187 4.553 4.740 0.001 0.000 0.190 95 N C 1.621 177.097 175.510 -0.057 0.000 1.017 95 N CA 1.386 54.407 53.050 -0.048 0.000 0.859 95 N CB -0.918 37.581 38.487 0.019 0.000 1.002 95 N HN 0.656 nan 8.380 nan 0.000 0.428 96 H N -1.387 117.692 119.070 0.015 0.000 2.547 96 H HA 0.125 4.681 4.556 0.001 0.000 0.266 96 H C 0.399 175.738 175.328 0.019 0.000 0.988 96 H CA -0.141 55.916 56.048 0.015 0.000 1.147 96 H CB -0.853 28.924 29.762 0.025 0.000 1.365 96 H HN 0.074 nan 8.280 nan 0.000 0.589 97 C N 2.679 121.746 119.300 -0.389 0.000 2.596 97 C HA 0.275 4.735 4.460 0.001 0.000 0.414 97 C C 0.546 175.495 174.990 -0.068 0.000 1.396 97 C CA -0.350 58.545 59.018 -0.204 0.000 1.698 97 C CB -0.784 26.848 27.740 -0.181 0.000 2.572 97 C HN 0.328 nan 8.230 nan 0.000 0.604 98 V N 7.533 127.444 119.914 -0.004 0.000 2.513 98 V HA 0.453 4.573 4.120 0.001 0.000 0.299 98 V C -0.010 176.029 176.094 -0.093 0.000 1.035 98 V CA -0.477 61.770 62.300 -0.089 0.000 0.889 98 V CB 1.702 33.442 31.823 -0.139 0.000 0.988 98 V HN 0.736 nan 8.190 nan 0.000 0.440 99 V N 4.925 124.729 119.914 -0.183 0.000 2.427 99 V HA 0.461 4.582 4.120 0.001 0.000 0.286 99 V C -0.910 175.037 176.094 -0.244 0.000 1.034 99 V CA -0.621 61.621 62.300 -0.097 0.000 0.893 99 V CB 1.080 32.870 31.823 -0.054 0.000 0.982 99 V HN 0.723 nan 8.190 nan 0.000 0.452 100 Y N 2.492 122.804 120.300 0.020 0.000 2.409 100 Y HA 0.724 5.275 4.550 0.001 0.000 0.339 100 Y C 0.495 176.411 175.900 0.026 0.000 1.033 100 Y CA -0.130 57.981 58.100 0.019 0.000 1.094 100 Y CB 2.272 40.739 38.460 0.012 0.000 1.210 100 Y HN 0.672 nan 8.280 nan 0.000 0.456 101 S N 0.081 115.880 115.700 0.164 0.000 2.752 101 S HA 0.613 5.084 4.470 0.001 0.000 0.284 101 S C 0.622 175.281 174.600 0.098 0.000 1.189 101 S CA -0.061 58.206 58.200 0.111 0.000 0.835 101 S CB 0.968 64.211 63.200 0.072 0.000 1.192 101 S HN 0.857 nan 8.310 nan 0.000 0.506 102 G N 0.781 109.626 108.800 0.075 0.000 2.471 102 G HA2 0.303 4.263 3.960 0.001 0.000 0.211 102 G HA3 0.303 4.263 3.960 0.001 0.000 0.211 102 G C 0.531 175.461 174.900 0.050 0.000 1.194 102 G CA 0.852 45.990 45.100 0.063 0.000 0.816 102 G HN 0.960 nan 8.290 nan 0.000 0.545 103 I N -3.031 117.565 120.570 0.044 0.000 3.239 103 I HA 0.798 4.969 4.170 0.001 0.000 0.314 103 I C -0.613 175.524 176.117 0.034 0.000 1.126 103 I CA -1.038 60.282 61.300 0.034 0.000 0.973 103 I CB 2.233 40.251 38.000 0.030 0.000 1.252 103 I HN 0.017 nan 8.210 nan 0.000 0.463 104 S N 0.838 116.554 115.700 0.027 0.000 2.759 104 S HA 0.698 5.168 4.470 0.001 0.000 0.310 104 S C -0.779 173.841 174.600 0.034 0.000 1.123 104 S CA -0.549 57.669 58.200 0.030 0.000 0.959 104 S CB 1.275 64.484 63.200 0.016 0.000 1.172 104 S HN 0.997 nan 8.310 nan 0.000 0.539 105 N N -0.684 118.043 118.700 0.046 0.000 3.387 105 N HA 0.312 5.052 4.740 0.001 0.000 0.322 105 N C 0.338 175.881 175.510 0.055 0.000 1.588 105 N CA -0.347 52.734 53.050 0.052 0.000 0.778 105 N CB 0.206 38.731 38.487 0.062 0.000 1.883 105 N HN 0.409 nan 8.380 nan 0.000 0.628 106 T N -1.684 112.909 114.554 0.065 0.000 2.896 106 T HA -0.070 4.280 4.350 0.001 0.000 0.263 106 T C 1.343 176.082 174.700 0.064 0.000 1.050 106 T CA 1.118 63.248 62.100 0.050 0.000 1.140 106 T CB -0.651 68.243 68.868 0.044 0.000 0.877 106 T HN 0.428 nan 8.240 nan 0.000 0.457 107 Y N 0.906 121.197 120.300 -0.015 0.000 2.165 107 Y HA -0.059 4.491 4.550 0.001 0.000 0.286 107 Y C 1.947 177.831 175.900 -0.026 0.000 1.155 107 Y CA 1.315 59.403 58.100 -0.020 0.000 1.164 107 Y CB -0.380 38.069 38.460 -0.017 0.000 0.978 107 Y HN 0.205 nan 8.280 nan 0.000 0.513 108 L N 0.786 122.069 121.223 0.101 0.000 2.095 108 L HA -0.138 4.202 4.340 0.001 0.000 0.204 108 L C 1.815 178.639 176.870 -0.076 0.000 1.080 108 L CA 1.613 56.464 54.840 0.018 0.000 0.759 108 L CB -0.962 41.159 42.059 0.104 0.000 0.914 108 L HN 0.184 nan 8.230 nan 0.000 0.439 109 N N -0.601 118.071 118.700 -0.046 0.000 2.223 109 N HA -0.168 4.572 4.740 0.001 0.000 0.185 109 N C 1.742 177.197 175.510 -0.092 0.000 1.016 109 N CA 1.030 54.046 53.050 -0.058 0.000 0.863 109 N CB -0.114 38.353 38.487 -0.033 0.000 0.983 109 N HN 0.527 nan 8.380 nan 0.000 0.429 110 Q N -0.278 119.445 119.800 -0.128 0.000 2.096 110 Q HA 0.032 4.373 4.340 0.001 0.000 0.197 110 Q C 0.915 176.800 176.000 -0.193 0.000 0.964 110 Q CA 0.392 56.105 55.803 -0.150 0.000 0.838 110 Q CB -0.053 28.590 28.738 -0.157 0.000 0.906 110 Q HN 0.304 nan 8.270 nan 0.000 0.444 114 K N 1.346 121.691 120.400 -0.091 0.000 2.148 114 K HA -0.058 4.263 4.320 0.001 0.000 0.204 114 K C 1.975 178.525 176.600 -0.083 0.000 1.050 114 K CA 2.004 58.239 56.287 -0.087 0.000 0.942 114 K CB 0.180 32.617 32.500 -0.106 0.000 0.724 114 K HN 0.625 nan 8.250 nan 0.000 0.446 115 T N -2.388 112.110 114.554 -0.094 0.000 3.040 115 T HA 0.044 4.395 4.350 0.001 0.000 0.250 115 T C 0.393 175.048 174.700 -0.075 0.000 1.058 115 T CA 0.001 62.047 62.100 -0.090 0.000 0.988 115 T CB -0.080 68.719 68.868 -0.114 0.000 0.993 115 T HN 0.167 nan 8.240 nan 0.000 0.519 116 N N 1.586 120.245 118.700 -0.069 0.000 2.746 116 N HA -0.155 4.585 4.740 0.001 0.000 0.250 116 N C -1.073 174.402 175.510 -0.059 0.000 1.055 116 N CA 0.308 53.325 53.050 -0.055 0.000 0.699 116 N CB -0.837 37.625 38.487 -0.043 0.000 0.919 116 N HN 0.421 nan 8.380 nan 0.000 0.548 117 R N -0.147 120.311 120.500 -0.071 0.000 2.740 117 R HA 0.505 4.846 4.340 0.001 0.000 0.282 117 R C -0.283 175.968 176.300 -0.081 0.000 0.969 117 R CA -0.545 55.509 56.100 -0.077 0.000 0.918 117 R CB 1.074 31.319 30.300 -0.092 0.000 1.175 117 R HN 0.168 nan 8.270 nan 0.000 0.464 118 T N 2.571 117.072 114.554 -0.088 0.000 2.817 118 T HA 0.322 4.672 4.350 0.001 0.000 0.293 118 T C -0.275 174.334 174.700 -0.152 0.000 0.964 118 T CA -0.334 61.702 62.100 -0.106 0.000 1.085 118 T CB 0.561 69.367 68.868 -0.103 0.000 0.921 118 T HN 0.189 nan 8.240 nan 0.000 0.502 119 L N 5.305 126.445 121.223 -0.139 0.000 2.325 119 L HA 0.635 4.976 4.340 0.001 0.000 0.281 119 L C -0.948 175.825 176.870 -0.161 0.000 1.004 119 L CA -0.579 54.170 54.840 -0.152 0.000 0.823 119 L CB 1.405 43.410 42.059 -0.089 0.000 1.236 119 L HN 0.407 nan 8.230 nan 0.000 0.415 120 V N 5.463 125.230 119.914 -0.245 0.000 2.370 120 V HA 0.414 4.535 4.120 0.001 0.000 0.279 120 V C -0.065 176.004 176.094 -0.041 0.000 1.029 120 V CA -0.670 61.526 62.300 -0.173 0.000 0.870 120 V CB 1.320 32.958 31.823 -0.308 0.000 0.984 120 V HN 0.658 nan 8.190 nan 0.000 0.451 121 K N 6.102 126.501 120.400 -0.001 0.000 2.300 121 K HA 0.495 4.815 4.320 0.001 0.000 0.264 121 K C -0.273 176.359 176.600 0.053 0.000 1.083 121 K CA -0.297 56.008 56.287 0.029 0.000 0.958 121 K CB 0.899 33.407 32.500 0.015 0.000 1.318 121 K HN 0.528 nan 8.250 nan 0.000 0.448 125 R N 1.833 122.353 120.500 0.033 0.000 2.438 125 R HA 0.126 4.467 4.340 0.001 0.000 0.287 125 R C 0.294 176.606 176.300 0.021 0.000 1.077 125 R CA -0.080 56.040 56.100 0.032 0.000 1.034 125 R CB 0.551 30.882 30.300 0.051 0.000 0.993 125 R HN 0.023 nan 8.270 nan 0.000 0.459 126 D N 1.979 122.383 120.400 0.005 0.000 2.178 126 D HA -0.161 4.480 4.640 0.001 0.000 0.202 126 D C 1.255 177.531 176.300 -0.040 0.000 0.974 126 D CA 1.477 55.467 54.000 -0.018 0.000 0.841 126 D CB -0.002 40.782 40.800 -0.026 0.000 0.953 126 D HN 0.614 nan 8.370 nan 0.000 0.478 127 D N 0.876 121.261 120.400 -0.026 0.000 2.097 127 D HA -0.150 4.490 4.640 0.001 0.000 0.197 127 D C 2.025 178.327 176.300 0.003 0.000 0.984 127 D CA 0.476 54.434 54.000 -0.071 0.000 0.826 127 D CB -0.585 40.225 40.800 0.017 0.000 0.973 127 D HN 0.126 nan 8.370 nan 0.000 0.460 128 I N 1.457 122.096 120.570 0.115 0.000 2.315 128 I HA -0.123 4.048 4.170 0.001 0.000 0.248 128 I C 2.617 178.800 176.117 0.111 0.000 1.117 128 I CA 0.964 62.368 61.300 0.174 0.000 1.404 128 I CB -1.388 36.680 38.000 0.113 0.000 1.071 128 I HN 0.091 nan 8.210 nan 0.000 0.419 129 A N 1.132 123.980 122.820 0.047 0.000 1.908 129 A HA -0.180 4.140 4.320 0.001 0.000 0.218 129 A C 2.385 179.973 177.584 0.008 0.000 1.181 129 A CA 1.503 53.556 52.037 0.025 0.000 0.627 129 A CB -0.731 18.273 19.000 0.007 0.000 0.818 129 A HN 0.370 nan 8.150 nan 0.000 0.445 130 I N -2.071 118.469 120.570 -0.051 0.000 2.202 130 I HA -0.242 3.929 4.170 0.001 0.000 0.242 130 I C 2.365 178.442 176.117 -0.068 0.000 1.091 130 I CA 1.274 62.511 61.300 -0.106 0.000 1.368 130 I CB -0.431 37.444 38.000 -0.209 0.000 1.058 130 I HN 0.366 nan 8.210 nan 0.000 0.410 131 Y N 0.939 121.245 120.300 0.011 0.000 2.181 131 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 131 Y C 2.380 178.288 175.900 0.014 0.000 1.146 131 Y CA 1.180 59.287 58.100 0.011 0.000 1.164 131 Y CB -0.818 37.647 38.460 0.008 0.000 0.982 131 Y HN 0.208 nan 8.280 nan 0.000 0.515 132 N N -0.495 118.304 118.700 0.165 0.000 2.512 132 N HA -0.106 4.634 4.740 0.001 0.000 0.183 132 N C 1.819 177.373 175.510 0.073 0.000 1.073 132 N CA 1.138 54.249 53.050 0.102 0.000 0.911 132 N CB -0.389 38.145 38.487 0.080 0.000 0.964 132 N HN 0.423 nan 8.380 nan 0.000 0.447 133 S N -0.355 115.382 115.700 0.062 0.000 2.453 133 S HA 0.063 4.534 4.470 0.001 0.000 0.231 133 S C 1.932 176.563 174.600 0.052 0.000 1.005 133 S CA 0.170 58.397 58.200 0.046 0.000 0.949 133 S CB -0.254 62.962 63.200 0.026 0.000 0.774 133 S HN 0.209 nan 8.310 nan 0.000 0.510 134 I N 2.657 123.264 120.570 0.062 0.000 2.110 134 I HA -0.048 4.122 4.170 0.001 0.000 0.236 134 I C -0.464 175.682 176.117 0.050 0.000 1.068 134 I CA 0.920 62.255 61.300 0.059 0.000 1.333 134 I CB -1.443 36.604 38.000 0.078 0.000 1.054 134 I HN 0.237 nan 8.210 nan 0.000 0.402 135 P HA -0.108 nan 4.420 nan 0.000 0.218 135 P C 1.583 178.911 177.300 0.046 0.000 1.149 135 P CA 1.573 64.700 63.100 0.045 0.000 0.817 135 P CB -0.272 31.455 31.700 0.045 0.000 0.785 136 T N 0.238 114.822 114.554 0.051 0.000 2.746 136 T HA -0.105 4.245 4.350 0.001 0.000 0.267 136 T C 2.047 176.786 174.700 0.065 0.000 1.039 136 T CA 1.787 63.920 62.100 0.055 0.000 1.142 136 T CB -0.828 68.071 68.868 0.052 0.000 0.866 136 T HN 0.085 nan 8.240 nan 0.000 0.444 137 A N 1.603 124.460 122.820 0.062 0.000 1.902 137 A HA -0.157 4.163 4.320 0.001 0.000 0.217 137 A C 2.216 179.819 177.584 0.031 0.000 1.181 137 A CA 1.666 53.744 52.037 0.069 0.000 0.623 137 A CB -0.546 18.485 19.000 0.052 0.000 0.818 137 A HN 0.566 nan 8.150 nan 0.000 0.443 138 E N -0.877 119.333 120.200 0.017 0.000 2.077 138 E HA -0.113 4.237 4.350 0.001 0.000 0.193 138 E C 2.128 178.738 176.600 0.017 0.000 0.989 138 E CA 0.763 57.160 56.400 -0.004 0.000 0.800 138 E CB -0.345 29.358 29.700 0.006 0.000 0.746 138 E HN 0.622 nan 8.360 nan 0.000 0.452 139 G N 0.492 109.318 108.800 0.044 0.000 2.422 139 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 139 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 139 G C 1.585 176.543 174.900 0.097 0.000 1.140 139 G CA 1.133 46.271 45.100 0.064 0.000 0.775 139 G HN 0.174 nan 8.290 nan 0.000 0.545 140 T N 1.143 115.764 114.554 0.111 0.000 2.812 140 T HA 0.129 4.479 4.350 0.001 0.000 0.264 140 T C 1.481 176.331 174.700 0.250 0.000 1.042 140 T CA 0.121 62.336 62.100 0.191 0.000 1.140 140 T CB 0.017 69.031 68.868 0.243 0.000 0.870 140 T HN 0.151 nan 8.240 nan 0.000 0.445 145 I N 0.654 121.314 120.570 0.150 0.000 2.233 145 I HA -0.216 3.955 4.170 0.001 0.000 0.243 145 I C 2.624 178.718 176.117 -0.037 0.000 1.093 145 I CA 1.893 63.211 61.300 0.030 0.000 1.380 145 I CB -0.153 37.857 38.000 0.017 0.000 1.067 145 I HN 0.619 nan 8.210 nan 0.000 0.413 146 Q N 0.337 120.126 119.800 -0.019 0.000 2.124 146 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 146 Q C 1.851 177.684 176.000 -0.278 0.000 0.977 146 Q CA 1.471 57.187 55.803 -0.145 0.000 0.850 146 Q CB 0.071 28.706 28.738 -0.170 0.000 0.901 146 Q HN 0.578 nan 8.270 nan 0.000 0.429 147 H N -0.398 118.564 119.070 -0.181 0.000 2.539 147 H HA 0.112 4.669 4.556 0.001 0.000 0.269 147 H C 0.217 175.302 175.328 -0.405 0.000 0.980 147 H CA 0.907 56.734 56.048 -0.368 0.000 1.152 147 H CB 0.443 29.736 29.762 -0.781 0.000 1.407 147 H HN 0.280 nan 8.280 nan 0.000 0.564 148 T N -0.518 113.867 114.554 -0.281 0.000 2.925 148 T HA 0.149 4.499 4.350 0.001 0.000 0.285 148 T C 0.721 175.179 174.700 -0.404 0.000 1.021 148 T CA -0.893 60.914 62.100 -0.489 0.000 1.042 148 T CB 2.197 70.465 68.868 -0.999 0.000 1.037 148 T HN 0.075 nan 8.240 nan 0.000 0.481 149 D N 0.007 120.235 120.400 -0.286 0.000 2.340 149 D HA 0.147 4.787 4.640 0.001 0.000 0.217 149 D C 0.163 176.474 176.300 0.018 0.000 1.081 149 D CA -0.458 53.496 54.000 -0.075 0.000 0.842 149 D CB -0.480 40.335 40.800 0.025 0.000 0.934 149 D HN 0.584 nan 8.370 nan 0.000 0.511 150 F N -0.311 119.654 119.950 0.025 0.000 2.618 150 F HA 0.678 5.205 4.527 0.001 0.000 0.332 150 F C 0.301 176.141 175.800 0.067 0.000 1.061 150 F CA -1.508 56.513 58.000 0.035 0.000 0.974 150 F CB 0.303 39.321 39.000 0.030 0.000 1.310 150 F HN -0.199 nan 8.300 nan 0.000 0.491 151 T N -0.160 114.567 114.554 0.288 0.000 2.907 151 T HA 0.256 4.606 4.350 0.001 0.000 0.298 151 T C 1.047 175.953 174.700 0.344 0.000 1.017 151 T CA -0.624 61.605 62.100 0.215 0.000 1.118 151 T CB 0.814 69.795 68.868 0.189 0.000 0.948 151 T HN 0.553 nan 8.240 nan 0.000 0.531 152 I N 0.842 121.566 120.570 0.257 0.000 2.315 152 I HA -0.048 4.123 4.170 0.001 0.000 0.248 152 I C 1.426 177.726 176.117 0.304 0.000 1.117 152 I CA 0.964 62.455 61.300 0.318 0.000 1.404 152 I CB -1.687 36.482 38.000 0.281 0.000 1.071 152 I HN 0.886 nan 8.210 nan 0.000 0.419 153 H N 1.163 120.331 119.070 0.163 0.000 3.107 153 H HA 0.276 4.832 4.556 0.001 0.000 0.301 153 H C 1.378 176.786 175.328 0.133 0.000 0.981 153 H CA 0.955 57.079 56.048 0.126 0.000 1.443 153 H CB 0.163 29.977 29.762 0.087 0.000 1.479 153 H HN 0.438 nan 8.280 nan 0.000 0.564 154 G N 2.474 111.294 108.800 0.033 0.000 2.176 154 G HA2 -0.283 3.678 3.960 0.001 0.000 0.253 154 G HA3 -0.283 3.678 3.960 0.001 0.000 0.253 154 G C 0.396 175.358 174.900 0.103 0.000 0.979 154 G CA 0.165 45.318 45.100 0.089 0.000 0.641 154 G HN 0.959 nan 8.290 nan 0.000 0.530 155 A N -0.208 122.707 122.820 0.158 0.000 2.304 155 A HA 0.655 4.975 4.320 0.001 0.000 0.271 155 A C 0.292 177.939 177.584 0.105 0.000 1.091 155 A CA -0.289 51.840 52.037 0.154 0.000 0.812 155 A CB 0.330 19.535 19.000 0.342 0.000 1.056 155 A HN 0.295 nan 8.150 nan 0.000 0.489 156 N N 0.517 119.257 118.700 0.066 0.000 2.406 156 N HA 0.410 5.150 4.740 0.001 0.000 0.251 156 N C -1.068 174.468 175.510 0.043 0.000 1.069 156 N CA 0.053 53.126 53.050 0.038 0.000 0.947 156 N CB 1.198 39.688 38.487 0.004 0.000 1.111 156 N HN 0.293 nan 8.380 nan 0.000 0.497 157 V N 1.005 120.932 119.914 0.022 0.000 2.555 157 V HA 0.774 4.894 4.120 0.001 0.000 0.302 157 V C -0.051 176.008 176.094 -0.057 0.000 1.038 157 V CA -1.010 61.258 62.300 -0.054 0.000 0.887 157 V CB 1.637 33.371 31.823 -0.148 0.000 0.991 157 V HN 0.667 nan 8.190 nan 0.000 0.434 158 A N 4.181 126.956 122.820 -0.075 0.000 2.342 158 A HA 0.892 5.213 4.320 0.001 0.000 0.323 158 A C -0.976 176.573 177.584 -0.059 0.000 1.125 158 A CA -0.573 51.464 52.037 -0.001 0.000 0.785 158 A CB 1.725 20.764 19.000 0.064 0.000 1.221 158 A HN 0.662 nan 8.150 nan 0.000 0.463 159 V N 3.335 123.236 119.914 -0.022 0.000 2.448 159 V HA 0.371 4.491 4.120 0.001 0.000 0.295 159 V C -0.401 175.666 176.094 -0.045 0.000 1.025 159 V CA -0.322 61.944 62.300 -0.057 0.000 0.859 159 V CB 1.407 33.197 31.823 -0.055 0.000 0.988 159 V HN 0.750 nan 8.190 nan 0.000 0.431 160 L N 4.806 125.998 121.223 -0.052 0.000 2.265 160 L HA 0.824 5.164 4.340 0.001 0.000 0.289 160 L C 0.687 177.500 176.870 -0.095 0.000 1.033 160 L CA -0.175 54.618 54.840 -0.079 0.000 0.814 160 L CB 1.055 43.089 42.059 -0.043 0.000 1.203 160 L HN 0.945 nan 8.230 nan 0.000 0.423 161 G N 3.049 111.766 108.800 -0.137 0.000 2.907 161 G HA2 -0.130 3.830 3.960 0.001 0.000 0.686 161 G HA3 -0.130 3.830 3.960 0.001 0.000 0.686 161 G C -1.157 173.684 174.900 -0.097 0.000 1.115 161 G CA -0.884 44.146 45.100 -0.116 0.000 0.760 161 G HN 0.518 nan 8.290 nan 0.000 0.620 162 L N 3.086 124.251 121.223 -0.096 0.000 2.999 162 L HA 0.644 4.984 4.340 0.001 0.000 0.263 162 L C 1.203 178.040 176.870 -0.056 0.000 1.320 162 L CA 0.835 55.632 54.840 -0.072 0.000 0.913 162 L CB 0.130 42.142 42.059 -0.079 0.000 1.296 162 L HN 1.096 nan 8.230 nan 0.000 0.546 163 G N -0.537 108.234 108.800 -0.048 0.000 2.630 163 G HA2 0.192 4.153 3.960 0.001 0.000 0.223 163 G HA3 0.192 4.153 3.960 0.001 0.000 0.223 163 G C 0.784 175.666 174.900 -0.029 0.000 1.434 163 G CA -0.415 44.662 45.100 -0.038 0.000 1.057 163 G HN 0.331 nan 8.290 nan 0.000 0.570 164 R N -1.456 119.028 120.500 -0.026 0.000 2.083 164 R HA -0.100 4.240 4.340 0.001 0.000 0.237 164 R C 2.452 178.743 176.300 -0.015 0.000 1.137 164 R CA 1.469 57.554 56.100 -0.025 0.000 0.951 164 R CB -0.646 29.640 30.300 -0.024 0.000 0.851 164 R HN 0.245 nan 8.270 nan 0.000 0.434 165 V N 0.283 120.193 119.914 -0.007 0.000 2.446 165 V HA 0.025 4.145 4.120 0.001 0.000 0.244 165 V C 1.662 177.763 176.094 0.012 0.000 1.039 165 V CA 1.134 63.439 62.300 0.008 0.000 1.045 165 V CB -0.638 31.192 31.823 0.013 0.000 0.681 165 V HN 0.435 nan 8.190 nan 0.000 0.459 169 V N 3.204 123.174 119.914 0.094 0.000 2.295 169 V HA -0.129 3.992 4.120 0.001 0.000 0.246 169 V C 2.816 179.064 176.094 0.256 0.000 1.049 169 V CA 2.345 64.753 62.300 0.180 0.000 1.024 169 V CB -1.133 30.790 31.823 0.167 0.000 0.648 169 V HN 0.616 nan 8.190 nan 0.000 0.447 170 A N -0.152 122.759 122.820 0.152 0.000 1.883 170 A HA -0.275 4.046 4.320 0.001 0.000 0.217 170 A C 2.424 180.098 177.584 0.151 0.000 1.186 170 A CA 2.160 54.281 52.037 0.140 0.000 0.624 170 A CB -0.614 18.421 19.000 0.058 0.000 0.822 170 A HN 0.459 nan 8.150 nan 0.000 0.444 171 R N -0.648 119.911 120.500 0.099 0.000 2.096 171 R HA -0.135 4.205 4.340 0.001 0.000 0.235 171 R C 1.928 178.273 176.300 0.074 0.000 1.127 171 R CA 1.493 57.636 56.100 0.071 0.000 0.968 171 R CB -0.095 30.231 30.300 0.042 0.000 0.861 171 R HN 0.298 nan 8.270 nan 0.000 0.440 172 K N -0.235 120.210 120.400 0.076 0.000 2.062 172 K HA -0.108 4.213 4.320 0.001 0.000 0.205 172 K C 1.939 178.520 176.600 -0.032 0.000 1.051 172 K CA 1.244 57.531 56.287 -0.000 0.000 0.941 172 K CB -0.404 32.063 32.500 -0.053 0.000 0.719 172 K HN 0.169 nan 8.250 nan 0.000 0.440 173 F N 1.385 121.355 119.950 0.032 0.000 2.216 173 F HA -0.197 4.330 4.527 0.001 0.000 0.300 173 F C 2.415 178.232 175.800 0.028 0.000 1.085 173 F CA 1.280 59.303 58.000 0.039 0.000 1.326 173 F CB -0.407 38.620 39.000 0.046 0.000 1.027 173 F HN 0.034 nan 8.300 nan 0.000 0.497 174 A N -0.203 122.726 122.820 0.182 0.000 1.897 174 A HA 0.009 4.329 4.320 0.001 0.000 0.215 174 A C 2.348 179.964 177.584 0.053 0.000 1.181 174 A CA 1.346 53.443 52.037 0.101 0.000 0.620 174 A CB -1.263 17.783 19.000 0.078 0.000 0.821 174 A HN 0.268 nan 8.150 nan 0.000 0.443 175 A N -0.605 122.240 122.820 0.042 0.000 2.070 175 A HA 0.048 4.368 4.320 0.001 0.000 0.220 175 A C 1.808 179.403 177.584 0.017 0.000 1.159 175 A CA 1.267 53.317 52.037 0.022 0.000 0.656 175 A CB -0.483 18.525 19.000 0.013 0.000 0.800 175 A HN 0.462 nan 8.150 nan 0.000 0.453 176 L N -1.671 119.560 121.223 0.014 0.000 2.628 176 L HA 0.275 4.616 4.340 0.001 0.000 0.229 176 L C 1.572 178.464 176.870 0.038 0.000 1.137 176 L CA 0.501 55.355 54.840 0.023 0.000 0.909 176 L CB 0.109 42.148 42.059 -0.033 0.000 1.137 176 L HN 0.533 nan 8.230 nan 0.000 0.470 177 G N -0.121 108.660 108.800 -0.032 0.000 2.175 177 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 177 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 177 G C 0.448 175.239 174.900 -0.182 0.000 0.982 177 G CA -0.026 44.932 45.100 -0.238 0.000 0.641 177 G HN 0.468 nan 8.290 nan 0.000 0.527 178 A N -0.027 122.807 122.820 0.024 0.000 2.346 178 A HA 0.616 4.936 4.320 0.001 0.000 0.252 178 A C 0.608 178.220 177.584 0.046 0.000 1.089 178 A CA 0.358 52.451 52.037 0.093 0.000 0.797 178 A CB 0.322 19.468 19.000 0.243 0.000 1.047 178 A HN 0.400 nan 8.150 nan 0.000 0.494 179 K N 1.206 121.634 120.400 0.047 0.000 2.266 179 K HA 0.413 4.733 4.320 0.001 0.000 0.274 179 K C -1.238 175.390 176.600 0.047 0.000 1.090 179 K CA -0.252 56.054 56.287 0.033 0.000 0.925 179 K CB 0.999 33.512 32.500 0.021 0.000 1.225 179 K HN 0.371 nan 8.250 nan 0.000 0.458 180 V N 4.127 124.073 119.914 0.054 0.000 2.439 180 V HA 0.229 4.349 4.120 0.001 0.000 0.282 180 V C -0.012 176.121 176.094 0.065 0.000 1.039 180 V CA -0.733 61.601 62.300 0.057 0.000 0.913 180 V CB 0.932 32.800 31.823 0.075 0.000 0.983 180 V HN 0.689 nan 8.190 nan 0.000 0.460 181 K N 3.454 123.906 120.400 0.087 0.000 2.259 181 K HA 0.882 5.203 4.320 0.001 0.000 0.252 181 K C -1.628 175.083 176.600 0.185 0.000 0.936 181 K CA -0.842 55.544 56.287 0.166 0.000 0.810 181 K CB 2.351 34.982 32.500 0.218 0.000 1.143 181 K HN 0.298 nan 8.250 nan 0.000 0.427 182 V N 1.495 121.469 119.914 0.101 0.000 2.531 182 V HA 0.514 4.635 4.120 0.001 0.000 0.301 182 V C 0.103 175.864 176.094 -0.554 0.000 1.034 182 V CA -0.842 61.393 62.300 -0.108 0.000 0.865 182 V CB 1.773 33.537 31.823 -0.098 0.000 0.995 182 V HN 0.970 nan 8.190 nan 0.000 0.424 183 G N 2.798 111.096 108.800 -0.836 0.000 2.338 183 G HA2 0.742 4.703 3.960 0.001 0.000 0.298 183 G HA3 0.742 4.703 3.960 0.001 0.000 0.298 183 G C -0.349 174.185 174.900 -0.609 0.000 1.140 183 G CA 0.229 44.544 45.100 -1.309 0.000 0.860 183 G HN 1.266 nan 8.290 nan 0.000 0.470 184 A N 2.492 124.980 122.820 -0.552 0.000 2.612 184 A HA 0.722 5.042 4.320 0.001 0.000 0.293 184 A C 0.737 178.055 177.584 -0.444 0.000 1.075 184 A CA -0.657 51.161 52.037 -0.366 0.000 0.680 184 A CB 1.411 20.259 19.000 -0.253 0.000 1.279 184 A HN 0.676 nan 8.150 nan 0.000 0.411 185 R N -0.222 120.055 120.500 -0.371 0.000 2.105 185 R HA 0.091 4.431 4.340 0.001 0.000 0.214 185 R C -0.452 175.735 176.300 -0.187 0.000 1.091 185 R CA 0.892 56.725 56.100 -0.444 0.000 1.007 185 R CB -0.030 30.127 30.300 -0.239 0.000 0.912 185 R HN 0.794 nan 8.270 nan 0.000 0.450 186 E N 0.458 120.591 120.200 -0.112 0.000 2.338 186 E HA -0.014 4.336 4.350 0.001 0.000 0.272 186 E C 0.858 177.443 176.600 -0.025 0.000 1.029 186 E CA 0.200 56.575 56.400 -0.041 0.000 0.872 186 E CB 1.616 31.292 29.700 -0.039 0.000 1.015 186 E HN 0.234 nan 8.360 nan 0.000 0.417 187 S N 2.363 118.068 115.700 0.008 0.000 2.419 187 S HA -0.234 4.236 4.470 0.001 0.000 0.235 187 S C 1.333 175.931 174.600 -0.005 0.000 1.019 187 S CA 1.369 59.577 58.200 0.013 0.000 0.982 187 S CB -0.235 62.977 63.200 0.021 0.000 0.789 187 S HN 0.673 nan 8.310 nan 0.000 0.490 188 D N 2.241 122.633 120.400 -0.013 0.000 2.149 188 D HA -0.082 4.559 4.640 0.001 0.000 0.201 188 D C 2.039 178.324 176.300 -0.025 0.000 0.972 188 D CA 0.786 54.776 54.000 -0.016 0.000 0.835 188 D CB -0.719 40.072 40.800 -0.016 0.000 0.966 188 D HN 0.494 nan 8.370 nan 0.000 0.476 189 L N -0.035 121.165 121.223 -0.038 0.000 2.093 189 L HA -0.046 4.295 4.340 0.001 0.000 0.208 189 L C 2.813 179.649 176.870 -0.057 0.000 1.085 189 L CA 0.560 55.368 54.840 -0.053 0.000 0.755 189 L CB -0.400 41.614 42.059 -0.076 0.000 0.904 189 L HN -0.013 nan 8.230 nan 0.000 0.435 190 L N -0.297 120.893 121.223 -0.054 0.000 2.131 190 L HA -0.182 4.159 4.340 0.001 0.000 0.210 190 L C 2.861 179.718 176.870 -0.022 0.000 1.092 190 L CA 0.994 55.806 54.840 -0.046 0.000 0.759 190 L CB -0.688 41.357 42.059 -0.023 0.000 0.903 190 L HN 0.245 nan 8.230 nan 0.000 0.435 191 A N 0.220 123.031 122.820 -0.015 0.000 1.873 191 A HA -0.230 4.090 4.320 0.001 0.000 0.215 191 A C 2.351 179.929 177.584 -0.009 0.000 1.186 191 A CA 1.612 53.645 52.037 -0.007 0.000 0.616 191 A CB -0.449 18.548 19.000 -0.006 0.000 0.823 191 A HN 0.266 nan 8.150 nan 0.000 0.442 192 R N 0.351 120.841 120.500 -0.016 0.000 2.105 192 R HA -0.055 4.285 4.340 0.001 0.000 0.239 192 R C 1.659 177.950 176.300 -0.014 0.000 1.135 192 R CA 1.845 57.935 56.100 -0.015 0.000 0.967 192 R CB -0.917 29.370 30.300 -0.022 0.000 0.861 192 R HN 0.566 nan 8.270 nan 0.000 0.442 193 I N 0.149 120.707 120.570 -0.021 0.000 2.286 193 I HA -0.223 3.947 4.170 0.001 0.000 0.248 193 I C 2.285 178.401 176.117 -0.001 0.000 1.115 193 I CA 1.338 62.628 61.300 -0.017 0.000 1.392 193 I CB -0.377 37.603 38.000 -0.035 0.000 1.065 193 I HN 0.286 nan 8.210 nan 0.000 0.418 194 A N -0.016 122.805 122.820 0.001 0.000 1.873 194 A HA -0.158 4.163 4.320 0.001 0.000 0.215 194 A C 1.658 179.247 177.584 0.008 0.000 1.186 194 A CA 0.983 53.025 52.037 0.009 0.000 0.616 194 A CB -0.407 18.599 19.000 0.010 0.000 0.823 194 A HN 0.390 nan 8.150 nan 0.000 0.442 200 P HA 0.426 nan 4.420 nan 0.000 0.290 200 P C -1.023 176.374 177.300 0.162 0.000 1.275 200 P CA -0.430 62.701 63.100 0.052 0.000 0.841 200 P CB 0.413 32.118 31.700 0.009 0.000 1.042 201 F N -1.058 118.893 119.950 0.001 0.000 2.601 201 F HA 0.443 4.970 4.527 0.001 0.000 0.309 201 F C -0.515 175.300 175.800 0.026 0.000 1.089 201 F CA -1.273 56.740 58.000 0.021 0.000 0.940 201 F CB 1.075 40.082 39.000 0.012 0.000 1.273 201 F HN 0.305 nan 8.300 nan 0.000 0.450 202 H N 3.816 122.942 119.070 0.095 0.000 2.848 202 H HA 0.140 4.697 4.556 0.001 0.000 0.317 202 H C 0.955 176.319 175.328 0.060 0.000 1.046 202 H CA 0.494 56.543 56.048 0.003 0.000 1.470 202 H CB 1.450 31.233 29.762 0.035 0.000 1.483 202 H HN 0.964 nan 8.280 nan 0.000 0.548 203 I N 4.425 124.790 120.570 -0.342 0.000 2.502 203 I HA -0.278 3.893 4.170 0.001 0.000 0.258 203 I C 2.291 178.469 176.117 0.102 0.000 1.172 203 I CA 1.700 62.917 61.300 -0.139 0.000 1.430 203 I CB -0.425 37.424 38.000 -0.252 0.000 1.086 203 I HN 0.649 nan 8.210 nan 0.000 0.440 204 S N -0.849 114.997 115.700 0.243 0.000 2.515 204 S HA -0.087 4.383 4.470 0.001 0.000 0.231 204 S C 1.629 176.343 174.600 0.190 0.000 0.987 204 S CA 0.553 58.899 58.200 0.244 0.000 0.936 204 S CB -0.492 62.896 63.200 0.313 0.000 0.766 204 S HN 0.531 nan 8.310 nan 0.000 0.528 205 K N 0.711 121.261 120.400 0.250 0.000 2.440 205 K HA 0.481 4.801 4.320 0.001 0.000 0.206 205 K C 1.815 178.473 176.600 0.097 0.000 1.025 205 K CA 0.312 56.694 56.287 0.159 0.000 1.135 205 K CB 0.176 32.778 32.500 0.170 0.000 0.856 205 K HN 0.365 nan 8.250 nan 0.000 0.502 206 A N 1.835 124.757 122.820 0.171 0.000 1.884 206 A HA -0.290 4.031 4.320 0.001 0.000 0.219 206 A C 2.403 179.957 177.584 -0.049 0.000 1.197 206 A CA 2.369 54.471 52.037 0.108 0.000 0.637 206 A CB -0.786 18.295 19.000 0.135 0.000 0.827 206 A HN 0.382 nan 8.150 nan 0.000 0.450 207 A N 0.089 122.894 122.820 -0.026 0.000 1.892 207 A HA -0.283 4.037 4.320 0.001 0.000 0.218 207 A C 2.237 179.775 177.584 -0.076 0.000 1.188 207 A CA 2.221 54.229 52.037 -0.049 0.000 0.631 207 A CB -0.790 18.189 19.000 -0.036 0.000 0.822 207 A HN 0.856 nan 8.150 nan 0.000 0.447 208 Q N -1.626 118.125 119.800 -0.080 0.000 2.137 208 Q HA -0.083 4.257 4.340 0.001 0.000 0.198 208 Q C 1.354 177.257 176.000 -0.162 0.000 0.960 208 Q CA 1.247 56.993 55.803 -0.095 0.000 0.847 208 Q CB -0.274 28.424 28.738 -0.067 0.000 0.915 208 Q HN 0.543 nan 8.270 nan 0.000 0.448 209 E N 0.967 121.005 120.200 -0.270 0.000 2.358 209 E HA 0.032 4.382 4.350 0.001 0.000 0.195 209 E C 1.668 178.023 176.600 -0.407 0.000 1.010 209 E CA 0.543 56.661 56.400 -0.470 0.000 0.856 209 E CB 0.262 29.319 29.700 -1.072 0.000 0.795 209 E HN 0.471 nan 8.360 nan 0.000 0.504 210 L N 0.158 121.212 121.223 -0.282 0.000 2.628 210 L HA 0.195 4.536 4.340 0.001 0.000 0.229 210 L C 1.940 178.733 176.870 -0.129 0.000 1.137 210 L CA -0.070 54.657 54.840 -0.188 0.000 0.909 210 L CB 0.036 42.018 42.059 -0.128 0.000 1.137 210 L HN -0.082 nan 8.230 nan 0.000 0.470 211 R N 1.037 121.465 120.500 -0.121 0.000 2.193 211 R HA -0.134 4.206 4.340 0.001 0.000 0.229 211 R C 0.758 177.013 176.300 -0.074 0.000 1.110 211 R CA 1.479 57.528 56.100 -0.084 0.000 0.988 211 R CB -0.038 30.219 30.300 -0.072 0.000 0.871 211 R HN 0.469 nan 8.270 nan 0.000 0.458 212 D N -1.364 118.987 120.400 -0.082 0.000 2.540 212 D HA 0.038 4.678 4.640 0.001 0.000 0.229 212 D C -0.055 176.209 176.300 -0.060 0.000 1.250 212 D CA -0.251 53.714 54.000 -0.058 0.000 0.817 212 D CB 0.013 40.786 40.800 -0.046 0.000 1.060 212 D HN -0.212 nan 8.370 nan 0.000 0.508 213 V N 1.582 121.445 119.914 -0.084 0.000 2.614 213 V HA 0.059 4.180 4.120 0.001 0.000 0.291 213 V C 0.971 177.023 176.094 -0.071 0.000 1.049 213 V CA 0.123 62.383 62.300 -0.065 0.000 1.038 213 V CB 1.548 33.327 31.823 -0.072 0.000 0.980 213 V HN 0.054 nan 8.190 nan 0.000 0.481 214 D N 2.473 122.882 120.400 0.016 0.000 2.262 214 D HA 0.083 4.724 4.640 0.001 0.000 0.212 214 D C 0.158 176.601 176.300 0.238 0.000 0.964 214 D CA 1.032 55.109 54.000 0.127 0.000 0.875 214 D CB 0.747 41.641 40.800 0.157 0.000 0.996 214 D HN 0.362 nan 8.370 nan 0.000 0.497 215 V N 0.841 120.850 119.914 0.159 0.000 2.577 215 V HA 0.278 4.398 4.120 0.001 0.000 0.303 215 V C -0.713 175.347 176.094 -0.056 0.000 1.042 215 V CA -0.978 61.384 62.300 0.103 0.000 0.872 215 V CB 2.616 34.507 31.823 0.113 0.000 0.998 215 V HN 0.139 nan 8.190 nan 0.000 0.423 216 C N 7.187 126.432 119.300 -0.092 0.000 2.322 216 C HA 0.738 5.199 4.460 0.001 0.000 0.324 216 C C -0.358 174.532 174.990 -0.166 0.000 1.249 216 C CA -0.408 58.541 59.018 -0.115 0.000 1.453 216 C CB -0.586 27.111 27.740 -0.072 0.000 2.145 216 C HN 0.803 nan 8.230 nan 0.000 0.466 217 I N 5.898 126.363 120.570 -0.174 0.000 2.330 217 I HA 0.320 4.491 4.170 0.001 0.000 0.289 217 I C -0.019 176.040 176.117 -0.095 0.000 1.001 217 I CA 0.034 61.240 61.300 -0.158 0.000 1.193 217 I CB 0.959 38.852 38.000 -0.179 0.000 1.345 217 I HN 0.644 nan 8.210 nan 0.000 0.461 218 N N 3.372 122.026 118.700 -0.077 0.000 2.479 218 N HA 0.321 5.062 4.740 0.001 0.000 0.285 218 N C 0.596 176.086 175.510 -0.035 0.000 1.075 218 N CA -0.178 52.840 53.050 -0.053 0.000 0.967 218 N CB 1.120 39.575 38.487 -0.053 0.000 1.137 218 N HN 0.696 nan 8.380 nan 0.000 0.472 219 T N 0.095 114.628 114.554 -0.035 0.000 3.058 219 T HA 0.321 4.671 4.350 0.001 0.000 0.278 219 T C 0.479 175.163 174.700 -0.028 0.000 0.974 219 T CA -0.196 61.890 62.100 -0.024 0.000 0.893 219 T CB -0.432 68.422 68.868 -0.023 0.000 1.138 219 T HN 0.351 nan 8.240 nan 0.000 0.529 220 I N 4.009 124.556 120.570 -0.038 0.000 2.352 220 I HA 0.306 4.476 4.170 0.001 0.000 0.290 220 I C -1.941 174.160 176.117 -0.027 0.000 1.036 220 I CA -2.623 58.653 61.300 -0.040 0.000 1.336 220 I CB 1.482 39.450 38.000 -0.055 0.000 1.407 220 I HN -0.033 nan 8.210 nan 0.000 0.497 221 P HA 0.197 nan 4.420 nan 0.000 0.226 221 P C -0.517 176.775 177.300 -0.013 0.000 1.758 221 P CA 0.160 63.255 63.100 -0.009 0.000 0.896 221 P CB 0.089 31.787 31.700 -0.004 0.000 1.784 222 A N 0.687 123.493 122.820 -0.023 0.000 2.556 222 A HA 0.487 4.808 4.320 0.001 0.000 0.294 222 A C -0.860 176.701 177.584 -0.038 0.000 1.091 222 A CA -0.797 51.224 52.037 -0.026 0.000 0.704 222 A CB 0.882 19.865 19.000 -0.029 0.000 1.300 222 A HN 0.127 nan 8.150 nan 0.000 0.406 223 L N 2.616 123.815 121.223 -0.039 0.000 2.451 223 L HA 0.267 4.608 4.340 0.001 0.000 0.272 223 L C 0.979 177.813 176.870 -0.060 0.000 1.258 223 L CA 0.776 55.581 54.840 -0.057 0.000 1.132 223 L CB -0.233 41.796 42.059 -0.050 0.000 1.361 223 L HN 0.805 nan 8.230 nan 0.000 0.438 224 V N 1.364 121.238 119.914 -0.067 0.000 3.212 224 V HA 0.204 4.324 4.120 0.001 0.000 0.244 224 V C 0.827 176.883 176.094 -0.063 0.000 1.151 224 V CA 0.245 62.512 62.300 -0.055 0.000 1.119 224 V CB 0.128 31.925 31.823 -0.044 0.000 0.838 224 V HN 0.208 nan 8.190 nan 0.000 0.470 225 V N 4.330 124.186 119.914 -0.096 0.000 2.096 225 V HA 0.255 4.376 4.120 0.001 0.000 0.259 225 V C 1.057 177.078 176.094 -0.122 0.000 1.420 225 V CA 0.629 62.866 62.300 -0.105 0.000 1.336 225 V CB -1.096 30.647 31.823 -0.134 0.000 1.394 225 V HN 0.772 nan 8.190 nan 0.000 0.494 226 T N 0.196 114.689 114.554 -0.100 0.000 2.754 226 T HA 0.458 4.808 4.350 0.001 0.000 0.286 226 T C 1.650 176.258 174.700 -0.153 0.000 0.997 226 T CA 0.119 62.148 62.100 -0.119 0.000 0.982 226 T CB 1.431 70.234 68.868 -0.109 0.000 1.027 226 T HN 0.415 nan 8.240 nan 0.000 0.529 227 A N 0.869 123.533 122.820 -0.259 0.000 1.940 227 A HA -0.156 4.165 4.320 0.001 0.000 0.219 227 A C 2.302 179.599 177.584 -0.478 0.000 1.176 227 A CA 2.189 53.858 52.037 -0.613 0.000 0.631 227 A CB -1.427 17.070 19.000 -0.839 0.000 0.814 227 A HN 0.911 nan 8.150 nan 0.000 0.446 228 N N -0.212 118.328 118.700 -0.267 0.000 2.171 228 N HA -0.101 4.639 4.740 0.001 0.000 0.184 228 N C 1.459 176.914 175.510 -0.091 0.000 1.021 228 N CA 1.686 54.640 53.050 -0.161 0.000 0.854 228 N CB -0.325 38.094 38.487 -0.113 0.000 0.994 228 N HN 0.147 nan 8.380 nan 0.000 0.426 229 V N 0.909 120.776 119.914 -0.078 0.000 2.295 229 V HA -0.180 3.940 4.120 0.001 0.000 0.246 229 V C 2.323 178.405 176.094 -0.020 0.000 1.049 229 V CA 1.346 63.618 62.300 -0.047 0.000 1.024 229 V CB -0.568 31.228 31.823 -0.044 0.000 0.648 229 V HN 0.318 nan 8.190 nan 0.000 0.447 230 L N 0.165 121.392 121.223 0.006 0.000 2.083 230 L HA -0.154 4.187 4.340 0.001 0.000 0.209 230 L C 2.636 179.585 176.870 0.132 0.000 1.083 230 L CA 1.535 56.428 54.840 0.090 0.000 0.752 230 L CB -0.740 41.449 42.059 0.216 0.000 0.899 230 L HN 0.354 nan 8.230 nan 0.000 0.433 231 A N -1.074 121.834 122.820 0.147 0.000 2.070 231 A HA -0.076 4.244 4.320 0.001 0.000 0.220 231 A C 1.274 178.894 177.584 0.059 0.000 1.159 231 A CA 1.035 53.164 52.037 0.152 0.000 0.656 231 A CB -0.210 18.853 19.000 0.106 0.000 0.800 231 A HN 0.284 nan 8.150 nan 0.000 0.453 235 S N -0.483 115.220 115.700 0.005 0.000 2.400 235 S HA -0.251 4.219 4.470 0.001 0.000 0.232 235 S C 1.332 175.969 174.600 0.062 0.000 1.025 235 S CA 1.637 59.860 58.200 0.039 0.000 0.993 235 S CB -0.817 62.428 63.200 0.075 0.000 0.808 235 S HN 0.791 nan 8.310 nan 0.000 0.478 236 H N 0.629 119.734 119.070 0.058 0.000 2.539 236 H HA 0.223 4.779 4.556 0.001 0.000 0.267 236 H C -0.256 175.167 175.328 0.158 0.000 0.982 236 H CA 0.447 56.555 56.048 0.101 0.000 1.146 236 H CB -1.009 28.813 29.762 0.100 0.000 1.382 236 H HN 0.209 nan 8.280 nan 0.000 0.577 237 T N 2.549 116.965 114.554 -0.230 0.000 2.946 237 T HA 0.034 4.384 4.350 0.001 0.000 0.311 237 T C -0.509 174.304 174.700 0.190 0.000 1.063 237 T CA -0.041 62.018 62.100 -0.068 0.000 1.139 237 T CB 0.441 69.243 68.868 -0.110 0.000 0.994 237 T HN 0.217 nan 8.240 nan 0.000 0.547 238 F N 4.155 124.146 119.950 0.068 0.000 2.361 238 F HA 0.495 5.022 4.527 0.001 0.000 0.364 238 F C -0.692 175.127 175.800 0.031 0.000 1.117 238 F CA -1.840 56.198 58.000 0.064 0.000 1.071 238 F CB 0.519 39.578 39.000 0.098 0.000 1.188 238 F HN 0.230 nan 8.300 nan 0.000 0.464 239 V N 8.141 128.026 119.914 -0.048 0.000 2.364 239 V HA 0.327 4.448 4.120 0.001 0.000 0.272 239 V C 0.265 176.109 176.094 -0.416 0.000 1.036 239 V CA -0.550 61.634 62.300 -0.194 0.000 0.880 239 V CB 1.116 32.911 31.823 -0.046 0.000 0.991 239 V HN 0.536 nan 8.190 nan 0.000 0.460 240 I N 4.232 124.522 120.570 -0.466 0.000 2.330 240 I HA 0.368 4.538 4.170 0.001 0.000 0.289 240 I C -0.472 175.561 176.117 -0.140 0.000 1.001 240 I CA -0.215 60.851 61.300 -0.389 0.000 1.193 240 I CB 1.504 39.252 38.000 -0.420 0.000 1.345 240 I HN 0.506 nan 8.210 nan 0.000 0.461 241 D N 7.307 127.695 120.400 -0.020 0.000 2.392 241 D HA 0.321 4.961 4.640 0.001 0.000 0.228 241 D C 0.314 176.643 176.300 0.048 0.000 1.074 241 D CA -0.253 53.779 54.000 0.053 0.000 0.838 241 D CB 1.494 42.426 40.800 0.222 0.000 1.067 241 D HN 0.433 nan 8.370 nan 0.000 0.511 242 L N 2.020 123.254 121.223 0.020 0.000 2.640 242 L HA 0.360 4.700 4.340 0.001 0.000 0.230 242 L C 1.147 178.033 176.870 0.026 0.000 1.123 242 L CA -0.313 54.540 54.840 0.022 0.000 0.900 242 L CB 0.113 42.181 42.059 0.016 0.000 1.146 242 L HN 0.294 nan 8.230 nan 0.000 0.484 243 A N 0.494 123.332 122.820 0.031 0.000 2.386 243 A HA 0.381 4.701 4.320 0.001 0.000 0.248 243 A C 0.760 178.367 177.584 0.038 0.000 1.082 243 A CA -0.263 51.789 52.037 0.026 0.000 0.789 243 A CB 0.270 19.280 19.000 0.017 0.000 1.025 243 A HN 0.333 nan 8.150 nan 0.000 0.490 244 S N 0.666 116.382 115.700 0.028 0.000 2.558 244 S HA 0.449 4.919 4.470 0.001 0.000 0.288 244 S C 0.580 175.204 174.600 0.040 0.000 1.318 244 S CA -0.013 58.205 58.200 0.030 0.000 1.056 244 S CB -0.084 63.130 63.200 0.022 0.000 0.853 244 S HN 1.383 nan 8.310 nan 0.000 0.505 245 K N 2.626 123.049 120.400 0.038 0.000 2.569 245 K HA 0.120 4.440 4.320 0.001 0.000 0.280 245 K C -1.007 175.621 176.600 0.047 0.000 0.984 245 K CA -0.133 56.181 56.287 0.044 0.000 1.064 245 K CB -1.393 31.122 32.500 0.024 0.000 0.866 245 K HN 0.811 nan 8.250 nan 0.000 0.492 246 P HA 0.210 nan 4.420 nan 0.000 0.256 246 P C 0.760 178.173 177.300 0.188 0.000 1.384 246 P CA 0.986 64.149 63.100 0.105 0.000 0.879 246 P CB -0.286 31.474 31.700 0.100 0.000 1.403 247 G N 0.049 108.930 108.800 0.136 0.000 2.508 247 G HA2 -0.013 3.947 3.960 0.001 0.000 0.220 247 G HA3 -0.013 3.947 3.960 0.001 0.000 0.220 247 G C 0.257 175.190 174.900 0.054 0.000 1.287 247 G CA -0.396 44.791 45.100 0.146 0.000 0.916 247 G HN 0.400 nan 8.290 nan 0.000 0.574 248 G N -0.892 107.901 108.800 -0.012 0.000 4.299 248 G HA2 0.590 4.550 3.960 0.001 0.000 0.290 248 G HA3 0.590 4.550 3.960 0.001 0.000 0.290 248 G C 0.003 174.791 174.900 -0.187 0.000 1.019 248 G CA 1.331 46.383 45.100 -0.080 0.000 0.790 248 G HN 1.140 nan 8.290 nan 0.000 0.452 249 T N 0.121 114.448 114.554 -0.378 0.000 2.876 249 T HA 0.310 4.661 4.350 0.001 0.000 0.289 249 T C -1.375 172.938 174.700 -0.645 0.000 1.014 249 T CA -0.522 61.197 62.100 -0.635 0.000 0.986 249 T CB 2.474 70.650 68.868 -1.153 0.000 1.021 249 T HN -0.027 nan 8.240 nan 0.000 0.458 250 D N 1.913 122.094 120.400 -0.365 0.000 2.508 250 D HA 0.160 4.800 4.640 0.001 0.000 0.224 250 D C 0.429 176.661 176.300 -0.114 0.000 1.171 250 D CA -0.677 53.227 54.000 -0.160 0.000 1.006 250 D CB -0.297 40.470 40.800 -0.056 0.000 1.073 250 D HN 0.341 nan 8.370 nan 0.000 0.513 251 F N 1.510 121.492 119.950 0.053 0.000 2.216 251 F HA -0.071 4.456 4.527 0.001 0.000 0.300 251 F C 2.533 178.364 175.800 0.051 0.000 1.085 251 F CA 0.716 58.742 58.000 0.044 0.000 1.326 251 F CB -0.310 38.705 39.000 0.025 0.000 1.027 251 F HN 0.317 nan 8.300 nan 0.000 0.497 252 R N -0.869 119.765 120.500 0.223 0.000 2.073 252 R HA -0.239 4.102 4.340 0.001 0.000 0.234 252 R C 2.307 178.689 176.300 0.138 0.000 1.134 252 R CA 1.712 57.905 56.100 0.155 0.000 0.952 252 R CB -0.759 29.618 30.300 0.129 0.000 0.850 252 R HN 0.345 nan 8.270 nan 0.000 0.433 253 Y N 0.561 120.881 120.300 0.034 0.000 2.220 253 Y HA -0.047 4.503 4.550 0.001 0.000 0.291 253 Y C 2.084 177.998 175.900 0.023 0.000 1.129 253 Y CA 1.268 59.377 58.100 0.016 0.000 1.161 253 Y CB -0.387 38.068 38.460 -0.008 0.000 0.997 253 Y HN 0.197 nan 8.280 nan 0.000 0.522 254 A N 0.275 123.162 122.820 0.111 0.000 1.892 254 A HA -0.316 4.005 4.320 0.001 0.000 0.218 254 A C 2.201 179.771 177.584 -0.023 0.000 1.188 254 A CA 2.185 54.250 52.037 0.046 0.000 0.631 254 A CB -0.990 18.077 19.000 0.112 0.000 0.822 254 A HN 0.657 nan 8.150 nan 0.000 0.447 255 E N 0.252 120.465 120.200 0.022 0.000 2.077 255 E HA -0.255 4.096 4.350 0.001 0.000 0.193 255 E C 1.982 178.545 176.600 -0.062 0.000 0.989 255 E CA 1.614 58.019 56.400 0.009 0.000 0.800 255 E CB -0.152 29.574 29.700 0.044 0.000 0.746 255 E HN 0.791 nan 8.360 nan 0.000 0.452 256 K N 0.529 120.851 120.400 -0.131 0.000 2.217 256 K HA -0.156 4.165 4.320 0.001 0.000 0.202 256 K C 1.964 178.420 176.600 -0.241 0.000 1.051 256 K CA 1.472 57.655 56.287 -0.173 0.000 0.952 256 K CB -0.173 32.218 32.500 -0.181 0.000 0.736 256 K HN 0.034 nan 8.250 nan 0.000 0.453 257 R N 0.124 120.411 120.500 -0.355 0.000 2.388 257 R HA 0.251 4.592 4.340 0.001 0.000 0.247 257 R C 0.708 176.932 176.300 -0.126 0.000 0.931 257 R CA 0.375 56.303 56.100 -0.288 0.000 1.082 257 R CB -0.039 30.008 30.300 -0.423 0.000 1.135 257 R HN 0.254 nan 8.270 nan 0.000 0.525 258 G N 1.167 109.916 108.800 -0.086 0.000 2.160 258 G HA2 -0.203 3.758 3.960 0.001 0.000 0.251 258 G HA3 -0.203 3.758 3.960 0.001 0.000 0.251 258 G C -0.139 174.766 174.900 0.008 0.000 1.008 258 G CA 0.090 45.175 45.100 -0.024 0.000 0.724 258 G HN 0.287 nan 8.290 nan 0.000 0.514 259 I N 0.743 121.317 120.570 0.007 0.000 2.312 259 I HA 0.218 4.388 4.170 0.001 0.000 0.291 259 I C 0.930 177.106 176.117 0.097 0.000 1.031 259 I CA -0.833 60.497 61.300 0.050 0.000 1.293 259 I CB 1.227 39.253 38.000 0.044 0.000 1.403 259 I HN 0.167 nan 8.210 nan 0.000 0.484 260 K N 5.744 126.224 120.400 0.134 0.000 2.395 260 K HA 0.342 4.662 4.320 0.001 0.000 0.283 260 K C -0.418 176.344 176.600 0.269 0.000 1.068 260 K CA -0.008 56.393 56.287 0.191 0.000 1.039 260 K CB 0.302 32.912 32.500 0.183 0.000 0.924 260 K HN 0.769 nan 8.250 nan 0.000 0.468 261 A N 5.664 128.626 122.820 0.237 0.000 2.359 261 A HA 0.591 4.911 4.320 0.001 0.000 0.303 261 A C -1.333 176.404 177.584 0.255 0.000 1.066 261 A CA -0.850 51.354 52.037 0.278 0.000 0.730 261 A CB 0.822 20.036 19.000 0.358 0.000 1.211 261 A HN 0.675 nan 8.150 nan 0.000 0.439 262 L N 2.286 123.609 121.223 0.167 0.000 2.386 262 L HA 0.509 4.850 4.340 0.001 0.000 0.271 262 L C -0.955 175.902 176.870 -0.022 0.000 0.993 262 L CA -0.885 53.949 54.840 -0.009 0.000 0.819 262 L CB 2.086 44.144 42.059 -0.001 0.000 1.294 262 L HN 0.678 nan 8.230 nan 0.000 0.414 263 L N 4.443 125.522 121.223 -0.238 0.000 2.261 263 L HA 0.415 4.756 4.340 0.001 0.000 0.289 263 L C -0.547 176.278 176.870 -0.075 0.000 1.059 263 L CA 0.045 54.809 54.840 -0.127 0.000 0.816 263 L CB 1.160 43.031 42.059 -0.312 0.000 1.191 263 L HN 0.333 nan 8.230 nan 0.000 0.431 264 V N 7.501 127.406 119.914 -0.015 0.000 2.235 264 V HA 0.406 4.526 4.120 0.001 0.000 0.266 264 V C -1.973 174.127 176.094 0.009 0.000 1.055 264 V CA -1.006 61.290 62.300 -0.005 0.000 0.844 264 V CB 0.308 32.134 31.823 0.004 0.000 1.097 264 V HN 0.698 nan 8.190 nan 0.000 0.453 265 P HA 0.400 nan 4.420 nan 0.000 0.280 265 P C 0.777 178.087 177.300 0.017 0.000 1.272 265 P CA 0.253 63.361 63.100 0.013 0.000 0.819 265 P CB 1.533 33.238 31.700 0.008 0.000 1.122 266 G N 0.244 109.058 108.800 0.022 0.000 2.198 266 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 266 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 266 G C 0.814 175.733 174.900 0.030 0.000 1.025 266 G CA 0.431 45.547 45.100 0.025 0.000 0.769 266 G HN 0.479 nan 8.290 nan 0.000 0.507 267 L N -0.432 120.812 121.223 0.035 0.000 2.079 267 L HA -0.091 4.249 4.340 0.001 0.000 0.210 267 L C 0.574 177.468 176.870 0.041 0.000 1.081 267 L CA 2.085 56.950 54.840 0.041 0.000 0.752 267 L CB -1.100 40.988 42.059 0.048 0.000 0.896 267 L HN 0.236 nan 8.230 nan 0.000 0.433 268 P HA -0.161 nan 4.420 nan 0.000 0.216 268 P C 1.506 178.831 177.300 0.041 0.000 1.150 268 P CA 1.800 64.926 63.100 0.042 0.000 0.843 268 P CB -0.171 31.556 31.700 0.045 0.000 0.787 269 G N -1.206 107.618 108.800 0.039 0.000 2.484 269 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 269 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 269 G C 1.443 176.365 174.900 0.037 0.000 1.130 269 G CA 0.276 45.400 45.100 0.040 0.000 0.784 269 G HN 0.240 nan 8.290 nan 0.000 0.543 270 I N 0.513 121.103 120.570 0.034 0.000 2.339 270 I HA -0.041 4.129 4.170 0.001 0.000 0.245 270 I C 2.626 178.764 176.117 0.035 0.000 1.096 270 I CA 0.961 62.280 61.300 0.032 0.000 1.408 270 I CB 0.064 38.084 38.000 0.033 0.000 1.092 270 I HN 0.139 nan 8.210 nan 0.000 0.423 271 V N -2.211 117.725 119.914 0.037 0.000 3.565 271 V HA 0.465 4.585 4.120 0.001 0.000 0.260 271 V C 0.903 177.017 176.094 0.033 0.000 1.231 271 V CA 0.509 62.831 62.300 0.035 0.000 1.100 271 V CB 0.196 32.041 31.823 0.037 0.000 0.807 271 V HN 0.257 nan 8.190 nan 0.000 0.454 272 A N 0.926 123.767 122.820 0.035 0.000 3.455 272 A HA 0.596 4.917 4.320 0.001 0.000 0.225 272 A C -1.569 176.037 177.584 0.037 0.000 1.052 272 A CA -0.159 51.898 52.037 0.034 0.000 1.005 272 A CB 0.173 19.192 19.000 0.030 0.000 1.318 272 A HN 0.305 nan 8.150 nan 0.000 0.639 273 P HA -0.165 nan 4.420 nan 0.000 0.223 273 P C 1.308 178.637 177.300 0.048 0.000 1.151 273 P CA 1.028 64.159 63.100 0.052 0.000 0.787 273 P CB 0.309 32.050 31.700 0.068 0.000 0.788 274 K N -0.051 120.375 120.400 0.043 0.000 2.025 274 K HA -0.075 4.245 4.320 0.001 0.000 0.207 274 K C 1.962 178.570 176.600 0.015 0.000 1.049 274 K CA 1.803 58.110 56.287 0.034 0.000 0.933 274 K CB -0.519 32.001 32.500 0.034 0.000 0.714 274 K HN -0.036 nan 8.250 nan 0.000 0.438 275 T N 0.813 115.375 114.554 0.013 0.000 2.746 275 T HA -0.101 4.249 4.350 0.001 0.000 0.267 275 T C 1.850 176.546 174.700 -0.007 0.000 1.039 275 T CA 1.232 63.331 62.100 -0.002 0.000 1.142 275 T CB -0.307 68.566 68.868 0.007 0.000 0.866 275 T HN 0.412 nan 8.240 nan 0.000 0.444 276 A N 1.473 124.300 122.820 0.013 0.000 1.883 276 A HA 0.057 4.378 4.320 0.001 0.000 0.217 276 A C 2.628 180.214 177.584 0.003 0.000 1.186 276 A CA 1.973 54.020 52.037 0.018 0.000 0.624 276 A CB -1.409 17.611 19.000 0.034 0.000 0.822 276 A HN 0.513 nan 8.150 nan 0.000 0.444 277 G N -0.708 108.095 108.800 0.005 0.000 2.418 277 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 277 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 277 G C 1.762 176.636 174.900 -0.043 0.000 1.158 277 G CA 0.918 46.013 45.100 -0.009 0.000 0.771 277 G HN 0.573 nan 8.290 nan 0.000 0.545 278 R N -0.136 120.336 120.500 -0.047 0.000 2.081 278 R HA 0.029 4.370 4.340 0.001 0.000 0.235 278 R C 2.572 178.805 176.300 -0.110 0.000 1.131 278 R CA 1.125 57.180 56.100 -0.075 0.000 0.960 278 R CB -0.403 29.857 30.300 -0.066 0.000 0.856 278 R HN 0.388 nan 8.270 nan 0.000 0.436 279 I N 0.708 121.213 120.570 -0.109 0.000 2.179 279 I HA -0.311 3.859 4.170 0.001 0.000 0.242 279 I C 2.149 178.208 176.117 -0.096 0.000 1.088 279 I CA 1.408 62.622 61.300 -0.145 0.000 1.357 279 I CB -0.243 37.706 38.000 -0.085 0.000 1.051 279 I HN 0.129 nan 8.210 nan 0.000 0.409 280 L N 0.261 121.447 121.223 -0.062 0.000 2.056 280 L HA -0.178 4.163 4.340 0.001 0.000 0.207 280 L C 2.817 179.624 176.870 -0.106 0.000 1.078 280 L CA 1.297 56.103 54.840 -0.056 0.000 0.749 280 L CB -0.734 41.306 42.059 -0.032 0.000 0.901 280 L HN 0.235 nan 8.230 nan 0.000 0.433 281 A N -0.189 122.556 122.820 -0.124 0.000 1.933 281 A HA -0.229 4.092 4.320 0.001 0.000 0.218 281 A C 1.925 179.381 177.584 -0.214 0.000 1.175 281 A CA 1.975 53.907 52.037 -0.175 0.000 0.628 281 A CB -0.494 18.410 19.000 -0.160 0.000 0.814 281 A HN 0.347 nan 8.150 nan 0.000 0.444 282 D N -0.371 119.924 120.400 -0.176 0.000 2.117 282 D HA -0.090 4.550 4.640 0.001 0.000 0.197 282 D C 2.065 178.276 176.300 -0.148 0.000 0.987 282 D CA 1.409 55.306 54.000 -0.172 0.000 0.829 282 D CB -0.359 40.349 40.800 -0.153 0.000 0.961 282 D HN 0.221 nan 8.370 nan 0.000 0.460 283 V N 0.905 120.751 119.914 -0.114 0.000 2.379 283 V HA -0.161 3.959 4.120 0.001 0.000 0.245 283 V C 2.633 178.656 176.094 -0.119 0.000 1.044 283 V CA 0.914 63.172 62.300 -0.070 0.000 1.036 283 V CB -0.374 31.440 31.823 -0.015 0.000 0.664 283 V HN 0.182 nan 8.190 nan 0.000 0.453 284 L N 0.525 121.637 121.223 -0.186 0.000 2.042 284 L HA -0.169 4.171 4.340 0.001 0.000 0.210 284 L C 2.596 179.292 176.870 -0.290 0.000 1.076 284 L CA 1.877 56.540 54.840 -0.295 0.000 0.749 284 L CB -0.731 41.128 42.059 -0.333 0.000 0.893 284 L HN 0.456 nan 8.230 nan 0.000 0.432 285 V N -2.897 116.826 119.914 -0.319 0.000 2.490 285 V HA -0.239 3.882 4.120 0.001 0.000 0.250 285 V C 2.294 178.271 176.094 -0.195 0.000 1.061 285 V CA 1.506 63.582 62.300 -0.374 0.000 1.064 285 V CB -0.719 30.630 31.823 -0.792 0.000 0.670 285 V HN 0.395 nan 8.190 nan 0.000 0.461 286 K N 0.554 120.870 120.400 -0.140 0.000 2.001 286 K HA 0.094 4.415 4.320 0.001 0.000 0.208 286 K C 2.241 178.827 176.600 -0.024 0.000 1.048 286 K CA 1.760 58.017 56.287 -0.050 0.000 0.932 286 K CB -0.416 32.067 32.500 -0.028 0.000 0.715 286 K HN 0.410 nan 8.250 nan 0.000 0.437 287 L N 1.021 122.225 121.223 -0.032 0.000 2.046 287 L HA -0.176 4.164 4.340 0.001 0.000 0.208 287 L C 2.304 179.202 176.870 0.046 0.000 1.077 287 L CA 1.065 55.926 54.840 0.036 0.000 0.747 287 L CB -0.440 41.678 42.059 0.098 0.000 0.896 287 L HN 0.185 nan 8.230 nan 0.000 0.432 288 L N -0.460 120.735 121.223 -0.047 0.000 2.275 288 L HA -0.146 4.194 4.340 0.001 0.000 0.215 288 L C 2.625 179.510 176.870 0.025 0.000 1.119 288 L CA 0.803 55.633 54.840 -0.018 0.000 0.790 288 L CB -0.525 41.469 42.059 -0.108 0.000 0.919 288 L HN 0.239 nan 8.230 nan 0.000 0.443 289 A N -0.884 121.947 122.820 0.018 0.000 2.081 289 A HA 0.009 4.329 4.320 0.001 0.000 0.214 289 A C 0.939 178.547 177.584 0.039 0.000 1.158 289 A CA 0.060 52.119 52.037 0.037 0.000 0.724 289 A CB -0.109 18.919 19.000 0.046 0.000 0.826 289 A HN 0.318 nan 8.150 nan 0.000 0.463 290 E N 1.028 121.254 120.200 0.044 0.000 2.404 290 E HA 0.304 4.655 4.350 0.001 0.000 0.261 290 E C -1.974 174.651 176.600 0.042 0.000 1.074 290 E CA -1.572 54.854 56.400 0.043 0.000 0.917 290 E CB 0.083 29.814 29.700 0.051 0.000 0.965 290 E HN 0.276 nan 8.360 nan 0.000 0.433 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.111 63.100 0.018 0.000 0.800 291 P CB 0.000 31.706 31.700 0.010 0.000 0.726