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 1f58_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQQSGPD LVKPSQSLSL TcTVTGYSIT SGYSHWIRQF PGNKLEWMGY DATA SEQUENCE IHYSAGTNYN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAREEAMPM DATA SEQUENCE DCWGQGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 V N 1.159 121.078 119.914 0.009 0.000 2.607 2 V HA 0.598 4.718 4.120 -0.001 0.000 0.289 2 V C -0.857 175.248 176.094 0.019 0.000 1.053 2 V CA 0.257 62.568 62.300 0.017 0.000 0.996 2 V CB 1.332 33.104 31.823 -0.085 0.000 0.995 2 V HN 0.532 nan 8.190 nan 0.000 0.476 3 Q N 4.359 124.184 119.800 0.042 0.000 2.305 3 Q HA 0.553 4.892 4.340 -0.001 0.000 0.271 3 Q C -2.158 173.872 176.000 0.050 0.000 1.046 3 Q CA -0.774 55.055 55.803 0.044 0.000 0.798 3 Q CB 2.050 30.813 28.738 0.042 0.000 1.286 3 Q HN 0.724 nan 8.270 nan 0.000 0.435 4 L N 2.519 123.774 121.223 0.053 0.000 2.346 4 L HA 0.543 4.883 4.340 -0.001 0.000 0.274 4 L C -0.718 176.174 176.870 0.037 0.000 1.007 4 L CA -0.253 54.611 54.840 0.041 0.000 0.818 4 L CB 2.051 44.133 42.059 0.039 0.000 1.284 4 L HN 0.621 nan 8.230 nan 0.000 0.424 5 Q N 1.513 121.318 119.800 0.008 0.000 2.263 5 Q HA 0.487 4.827 4.340 -0.001 0.000 0.266 5 Q C -1.531 174.475 176.000 0.009 0.000 1.002 5 Q CA -0.747 55.069 55.803 0.022 0.000 0.790 5 Q CB 1.848 30.603 28.738 0.028 0.000 1.272 5 Q HN 0.529 nan 8.270 nan 0.000 0.435 6 Q N 1.073 120.901 119.800 0.047 0.000 2.259 6 Q HA 0.607 4.946 4.340 -0.001 0.000 0.249 6 Q C -0.977 175.070 176.000 0.078 0.000 0.914 6 Q CA -0.127 55.739 55.803 0.105 0.000 0.904 6 Q CB 1.856 30.698 28.738 0.173 0.000 1.213 6 Q HN 0.598 nan 8.270 nan 0.000 0.428 7 S N -0.226 115.523 115.700 0.082 0.000 2.537 7 S HA 0.958 5.427 4.470 -0.001 0.000 0.270 7 S C -0.436 174.179 174.600 0.025 0.000 1.142 7 S CA -0.280 57.946 58.200 0.044 0.000 0.870 7 S CB 2.006 65.231 63.200 0.042 0.000 1.112 7 S HN 1.002 nan 8.310 nan 0.000 0.466 8 G N 1.002 109.798 108.800 -0.005 0.000 2.337 8 G HA2 0.478 4.438 3.960 -0.001 0.000 0.298 8 G HA3 0.478 4.438 3.960 -0.001 0.000 0.298 8 G C -3.405 171.465 174.900 -0.049 0.000 1.335 8 G CA -0.618 44.459 45.100 -0.038 0.000 0.875 8 G HN 0.778 nan 8.290 nan 0.000 0.579 9 P HA 0.229 nan 4.420 nan 0.000 0.266 9 P C -0.274 176.995 177.300 -0.052 0.000 1.195 9 P CA 0.308 63.378 63.100 -0.050 0.000 0.768 9 P CB 1.018 32.686 31.700 -0.053 0.000 0.838 10 D N 0.767 121.149 120.400 -0.030 0.000 2.350 10 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 10 D C 0.232 176.534 176.300 0.003 0.000 1.031 10 D CA 0.125 54.114 54.000 -0.020 0.000 0.861 10 D CB -0.149 40.638 40.800 -0.022 0.000 0.926 10 D HN 0.114 nan 8.370 nan 0.000 0.520 11 L N 0.716 121.945 121.223 0.011 0.000 2.470 11 L HA 0.574 4.914 4.340 -0.001 0.000 0.268 11 L C -1.600 175.296 176.870 0.042 0.000 0.964 11 L CA -1.024 53.850 54.840 0.058 0.000 0.839 11 L CB 2.217 44.328 42.059 0.086 0.000 1.276 11 L HN -0.127 nan 8.230 nan 0.000 0.403 12 V N 4.001 123.945 119.914 0.050 0.000 2.876 12 V HA 0.589 4.708 4.120 -0.001 0.000 0.312 12 V C -0.416 175.701 176.094 0.039 0.000 1.085 12 V CA -1.042 61.270 62.300 0.019 0.000 0.945 12 V CB 2.296 34.106 31.823 -0.021 0.000 1.017 12 V HN 0.631 nan 8.190 nan 0.000 0.428 13 K N 2.469 122.881 120.400 0.019 0.000 2.098 13 K HA 0.484 4.804 4.320 -0.001 0.000 0.261 13 K C -2.679 173.922 176.600 0.001 0.000 0.987 13 K CA -1.750 54.544 56.287 0.013 0.000 0.916 13 K CB 1.349 33.850 32.500 0.002 0.000 1.039 13 K HN 0.338 nan 8.250 nan 0.000 0.455 14 P HA -0.117 nan 4.420 nan 0.000 0.267 14 P C 0.267 177.559 177.300 -0.013 0.000 1.200 14 P CA 0.686 63.783 63.100 -0.006 0.000 0.772 14 P CB 0.485 32.178 31.700 -0.011 0.000 0.855 15 S N -0.940 114.751 115.700 -0.014 0.000 2.929 15 S HA -0.275 4.195 4.470 -0.001 0.000 0.271 15 S C 0.425 175.010 174.600 -0.026 0.000 1.295 15 S CA 1.112 59.300 58.200 -0.019 0.000 1.277 15 S CB -2.235 60.954 63.200 -0.019 0.000 1.557 15 S HN 0.595 nan 8.310 nan 0.000 0.666 16 Q N 0.827 120.611 119.800 -0.027 0.000 2.189 16 Q HA 0.690 5.030 4.340 -0.001 0.000 0.193 16 Q C -0.271 175.699 176.000 -0.050 0.000 1.034 16 Q CA -0.259 55.522 55.803 -0.036 0.000 1.062 16 Q CB 0.747 29.466 28.738 -0.032 0.000 1.118 16 Q HN 0.406 nan 8.270 nan 0.000 0.569 17 S N 0.586 116.248 115.700 -0.063 0.000 2.475 17 S HA 0.434 4.903 4.470 -0.001 0.000 0.298 17 S C -0.944 173.591 174.600 -0.109 0.000 1.119 17 S CA -0.662 57.486 58.200 -0.086 0.000 1.085 17 S CB 0.686 63.834 63.200 -0.088 0.000 1.028 17 S HN 0.400 nan 8.310 nan 0.000 0.489 18 L N 3.084 124.219 121.223 -0.147 0.000 2.289 18 L HA 0.630 4.970 4.340 -0.001 0.000 0.285 18 L C -0.779 175.946 176.870 -0.242 0.000 1.049 18 L CA 0.002 54.719 54.840 -0.205 0.000 0.804 18 L CB 1.128 43.026 42.059 -0.270 0.000 1.195 18 L HN 0.547 nan 8.230 nan 0.000 0.428 19 S N 6.138 121.703 115.700 -0.226 0.000 2.605 19 S HA 0.643 5.112 4.470 -0.001 0.000 0.308 19 S C -0.669 173.801 174.600 -0.217 0.000 1.113 19 S CA -0.522 57.550 58.200 -0.214 0.000 1.049 19 S CB 1.445 64.558 63.200 -0.146 0.000 1.001 19 S HN 0.516 nan 8.310 nan 0.000 0.480 20 L N 2.017 123.064 121.223 -0.294 0.000 2.323 20 L HA 0.703 5.043 4.340 -0.001 0.000 0.265 20 L C -0.165 176.703 176.870 -0.002 0.000 1.012 20 L CA -0.653 54.042 54.840 -0.242 0.000 0.820 20 L CB 2.412 44.154 42.059 -0.529 0.000 1.334 20 L HN 0.465 nan 8.230 nan 0.000 0.427 21 T N 0.064 114.715 114.554 0.161 0.000 2.863 21 T HA 0.326 4.675 4.350 -0.001 0.000 0.285 21 T C -1.243 173.534 174.700 0.129 0.000 1.009 21 T CA -0.367 61.863 62.100 0.216 0.000 0.989 21 T CB 1.707 70.716 68.868 0.235 0.000 1.004 21 T HN 0.600 nan 8.240 nan 0.000 0.455 22 c N 3.649 122.135 118.600 -0.189 0.000 2.322 22 c HA 0.675 5.245 4.570 -0.001 0.000 0.324 22 c C 0.191 174.096 174.090 -0.309 0.000 1.249 22 c CA -0.261 55.823 56.329 -0.410 0.000 1.453 22 c CB -0.750 41.011 42.510 -1.248 0.000 2.145 22 c HN 0.929 nan 8.230 nan 0.000 0.466 23 T N 5.388 119.867 114.554 -0.125 0.000 2.799 23 T HA 0.505 4.855 4.350 -0.001 0.000 0.286 23 T C -0.251 174.449 174.700 0.001 0.000 0.973 23 T CA -0.247 61.826 62.100 -0.046 0.000 1.035 23 T CB 1.227 70.093 68.868 -0.003 0.000 0.932 23 T HN 0.570 nan 8.240 nan 0.000 0.469 24 V N 3.807 123.748 119.914 0.046 0.000 2.459 24 V HA 0.566 4.686 4.120 -0.001 0.000 0.295 24 V C 0.240 176.382 176.094 0.079 0.000 1.029 24 V CA -0.651 61.700 62.300 0.085 0.000 0.874 24 V CB 1.882 33.791 31.823 0.143 0.000 0.985 24 V HN 0.962 nan 8.190 nan 0.000 0.438 25 T N 2.469 117.071 114.554 0.080 0.000 2.876 25 T HA 0.632 4.981 4.350 -0.001 0.000 0.289 25 T C 0.806 175.563 174.700 0.094 0.000 1.014 25 T CA 0.362 62.505 62.100 0.072 0.000 0.986 25 T CB 1.534 70.433 68.868 0.052 0.000 1.021 25 T HN 1.348 nan 8.240 nan 0.000 0.458 26 G N 1.171 110.025 108.800 0.090 0.000 2.148 26 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.254 26 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.254 26 G C -0.265 174.751 174.900 0.193 0.000 0.981 26 G CA 0.534 45.698 45.100 0.107 0.000 0.670 26 G HN 0.877 nan 8.290 nan 0.000 0.528 27 Y N 0.304 120.610 120.300 0.009 0.000 2.465 27 Y HA 0.480 5.030 4.550 -0.001 0.000 0.323 27 Y C -0.039 175.863 175.900 0.003 0.000 1.191 27 Y CA -0.479 57.623 58.100 0.003 0.000 1.082 27 Y CB 1.133 39.596 38.460 0.004 0.000 1.334 27 Y HN 0.728 nan 8.280 nan 0.000 0.449 28 S N 4.993 120.504 115.700 -0.315 0.000 2.586 28 S HA 0.338 4.807 4.470 -0.001 0.000 0.274 28 S C 1.266 175.784 174.600 -0.137 0.000 1.281 28 S CA -0.230 57.869 58.200 -0.167 0.000 1.035 28 S CB 0.778 63.876 63.200 -0.169 0.000 0.962 28 S HN 0.833 nan 8.310 nan 0.000 0.512 29 I N -0.035 120.522 120.570 -0.022 0.000 2.614 29 I HA -0.091 4.078 4.170 -0.001 0.000 0.258 29 I C 2.052 178.140 176.117 -0.047 0.000 1.189 29 I CA 1.394 62.691 61.300 -0.006 0.000 1.462 29 I CB -1.346 36.654 38.000 -0.001 0.000 1.092 29 I HN 0.805 nan 8.210 nan 0.000 0.442 30 T N -2.366 112.146 114.554 -0.070 0.000 3.072 30 T HA 0.059 4.409 4.350 -0.001 0.000 0.266 30 T C 1.721 176.359 174.700 -0.103 0.000 1.127 30 T CA 1.124 63.185 62.100 -0.065 0.000 1.107 30 T CB -0.283 68.551 68.868 -0.056 0.000 0.910 30 T HN 0.384 nan 8.240 nan 0.000 0.513 31 S N 0.671 116.265 115.700 -0.176 0.000 2.478 31 S HA 0.346 4.816 4.470 -0.001 0.000 0.222 31 S C 1.382 175.975 174.600 -0.011 0.000 1.008 31 S CA 0.007 58.081 58.200 -0.210 0.000 0.928 31 S CB -0.178 62.710 63.200 -0.521 0.000 0.781 31 S HN 0.810 nan 8.310 nan 0.000 0.518 32 G N -0.169 108.710 108.800 0.132 0.000 2.503 32 G HA2 0.320 4.280 3.960 -0.001 0.000 0.257 32 G HA3 0.320 4.280 3.960 -0.001 0.000 0.257 32 G C 0.195 175.171 174.900 0.127 0.000 1.214 32 G CA -0.444 44.806 45.100 0.251 0.000 0.839 32 G HN 0.236 nan 8.290 nan 0.000 0.559 33 Y N 1.484 121.817 120.300 0.055 0.000 2.114 33 Y HA 0.049 4.598 4.550 -0.000 0.000 0.284 33 Y C 1.430 177.362 175.900 0.053 0.000 1.143 33 Y CA 1.900 60.058 58.100 0.095 0.000 1.135 33 Y CB 0.244 38.751 38.460 0.078 0.000 0.980 33 Y HN 0.479 nan 8.280 nan 0.000 0.499 34 S N -2.442 113.212 115.700 -0.077 0.000 3.070 34 S HA 0.491 4.961 4.470 -0.001 0.000 0.320 34 S C -1.825 172.687 174.600 -0.147 0.000 1.215 34 S CA -0.695 57.374 58.200 -0.218 0.000 0.956 34 S CB 1.890 64.860 63.200 -0.383 0.000 1.337 34 S HN 0.372 nan 8.310 nan 0.000 0.639 35 H N -1.728 117.275 119.070 -0.112 0.000 2.984 35 H HA 0.202 4.757 4.556 -0.001 0.000 0.298 35 H C -2.043 173.272 175.328 -0.020 0.000 1.378 35 H CA -0.584 55.519 56.048 0.091 0.000 1.241 35 H CB 0.709 30.546 29.762 0.124 0.000 1.894 35 H HN 0.578 nan 8.280 nan 0.000 0.511 36 W N 1.819 123.269 121.300 0.250 0.000 2.600 36 W HA 0.614 5.274 4.660 -0.000 0.000 0.325 36 W C -0.792 175.757 176.519 0.051 0.000 1.034 36 W CA -0.415 57.016 57.345 0.144 0.000 1.226 36 W CB 1.317 30.844 29.460 0.113 0.000 1.379 36 W HN 0.253 nan 8.180 nan 0.000 0.466 37 I N 3.646 124.417 120.570 0.335 0.000 2.647 37 I HA 0.517 4.686 4.170 -0.001 0.000 0.295 37 I C -0.326 175.929 176.117 0.229 0.000 1.078 37 I CA -1.166 60.279 61.300 0.243 0.000 1.048 37 I CB 2.006 40.119 38.000 0.188 0.000 1.239 37 I HN 0.370 nan 8.210 nan 0.000 0.421 38 R N 3.917 124.420 120.500 0.004 0.000 2.740 38 R HA 0.741 5.080 4.340 -0.001 0.000 0.282 38 R C -1.208 174.898 176.300 -0.324 0.000 0.969 38 R CA -0.926 54.968 56.100 -0.344 0.000 0.918 38 R CB 1.942 31.671 30.300 -0.953 0.000 1.175 38 R HN 0.616 nan 8.270 nan 0.000 0.464 39 Q N 2.490 122.115 119.800 -0.292 0.000 2.330 39 Q HA 0.352 4.692 4.340 -0.001 0.000 0.269 39 Q C -1.553 174.278 176.000 -0.282 0.000 1.022 39 Q CA -0.751 54.957 55.803 -0.157 0.000 0.796 39 Q CB 1.219 30.064 28.738 0.177 0.000 1.271 39 Q HN 0.539 nan 8.270 nan 0.000 0.450 40 F N 3.499 123.482 119.950 0.055 0.000 2.378 40 F HA 0.450 4.977 4.527 -0.001 0.000 0.325 40 F C -1.784 174.054 175.800 0.063 0.000 1.097 40 F CA -2.342 55.686 58.000 0.047 0.000 1.079 40 F CB 0.312 39.340 39.000 0.047 0.000 1.240 40 F HN 0.477 nan 8.300 nan 0.000 0.519 41 P HA 0.213 nan 4.420 nan 0.000 0.264 41 P C 0.513 177.914 177.300 0.168 0.000 1.193 41 P CA 1.010 64.218 63.100 0.179 0.000 0.763 41 P CB 0.519 32.317 31.700 0.164 0.000 0.810 42 G N 2.815 111.694 108.800 0.131 0.000 2.231 42 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.206 42 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.206 42 G C 0.583 175.550 174.900 0.111 0.000 0.996 42 G CA 0.170 45.336 45.100 0.110 0.000 0.645 42 G HN 0.631 nan 8.290 nan 0.000 0.498 43 N N -1.133 117.645 118.700 0.131 0.000 2.925 43 N HA -0.162 4.578 4.740 -0.001 0.000 0.244 43 N C 0.432 176.023 175.510 0.135 0.000 1.000 43 N CA 1.018 54.137 53.050 0.116 0.000 0.895 43 N CB -0.419 38.113 38.487 0.075 0.000 1.119 43 N HN 0.496 nan 8.380 nan 0.000 0.569 44 K N 1.773 122.291 120.400 0.198 0.000 2.379 44 K HA 0.221 4.541 4.320 -0.001 0.000 0.284 44 K C -0.378 176.375 176.600 0.255 0.000 1.044 44 K CA 0.170 56.596 56.287 0.232 0.000 0.974 44 K CB 0.475 33.144 32.500 0.281 0.000 0.962 44 K HN 0.168 nan 8.250 nan 0.000 0.474 45 L N 3.859 125.201 121.223 0.198 0.000 2.282 45 L HA 0.312 4.651 4.340 -0.001 0.000 0.288 45 L C 0.278 177.290 176.870 0.236 0.000 1.033 45 L CA -0.280 54.669 54.840 0.183 0.000 0.807 45 L CB 1.285 43.451 42.059 0.178 0.000 1.209 45 L HN 0.602 nan 8.230 nan 0.000 0.423 46 E N 3.231 123.558 120.200 0.212 0.000 2.185 46 E HA 0.130 4.479 4.350 -0.001 0.000 0.261 46 E C -1.444 175.330 176.600 0.289 0.000 0.879 46 E CA -0.830 55.741 56.400 0.284 0.000 0.756 46 E CB 1.176 31.091 29.700 0.358 0.000 1.152 46 E HN 0.491 nan 8.360 nan 0.000 0.416 47 W N 6.699 128.103 121.300 0.173 0.000 2.216 47 W HA 0.141 4.801 4.660 -0.000 0.000 0.326 47 W C 0.099 176.752 176.519 0.223 0.000 1.319 47 W CA 0.012 57.475 57.345 0.196 0.000 1.213 47 W CB 0.695 30.275 29.460 0.200 0.000 1.171 47 W HN 0.699 nan 8.180 nan 0.000 0.557 48 M N 4.641 123.997 119.600 -0.406 0.000 2.556 48 M HA 0.362 4.842 4.480 -0.001 0.000 0.264 48 M C 0.996 176.795 176.300 -0.834 0.000 1.163 48 M CA 1.108 56.163 55.300 -0.408 0.000 1.186 48 M CB 0.099 32.646 32.600 -0.088 0.000 1.321 48 M HN 0.600 nan 8.290 nan 0.000 0.485 49 G N -0.300 107.799 108.800 -1.168 0.000 2.320 49 G HA2 0.370 4.330 3.960 -0.001 0.000 0.297 49 G HA3 0.370 4.330 3.960 -0.001 0.000 0.297 49 G C -2.266 172.590 174.900 -0.073 0.000 1.344 49 G CA -0.872 43.763 45.100 -0.774 0.000 0.851 49 G HN 0.317 nan 8.290 nan 0.000 0.567 50 Y N -1.780 118.503 120.300 -0.028 0.000 2.638 50 Y HA 0.834 5.384 4.550 -0.000 0.000 0.335 50 Y C -1.166 174.667 175.900 -0.111 0.000 1.155 50 Y CA -1.673 56.347 58.100 -0.133 0.000 1.046 50 Y CB 1.723 39.837 38.460 -0.577 0.000 1.303 50 Y HN 0.791 nan 8.280 nan 0.000 0.460 51 I N 3.366 123.967 120.570 0.051 0.000 2.389 51 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 51 I C -0.391 175.745 176.117 0.031 0.000 0.999 51 I CA -0.519 60.777 61.300 -0.008 0.000 1.129 51 I CB 0.621 38.630 38.000 0.014 0.000 1.288 51 I HN 0.935 nan 8.210 nan 0.000 0.444 52 H N 6.290 125.306 119.070 -0.091 0.000 2.544 52 H HA 0.050 4.606 4.556 -0.001 0.000 0.365 52 H C 0.132 175.307 175.328 -0.256 0.000 1.268 52 H CA 0.231 56.140 56.048 -0.232 0.000 1.400 52 H CB 1.053 30.643 29.762 -0.287 0.000 1.538 52 H HN 0.765 nan 8.280 nan 0.000 0.597 53 Y N 0.675 120.510 120.300 -0.775 0.000 2.315 53 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 53 Y C 2.278 178.044 175.900 -0.222 0.000 1.154 53 Y CA 0.898 58.726 58.100 -0.454 0.000 1.229 53 Y CB -0.786 37.407 38.460 -0.446 0.000 0.980 53 Y HN 0.371 nan 8.280 nan 0.000 0.540 54 S N 0.320 115.791 115.700 -0.381 0.000 2.555 54 S HA 0.335 4.805 4.470 -0.001 0.000 0.230 54 S C 1.556 176.155 174.600 -0.003 0.000 0.978 54 S CA 0.403 58.569 58.200 -0.057 0.000 0.934 54 S CB -0.555 62.636 63.200 -0.014 0.000 0.766 54 S HN 1.321 nan 8.310 nan 0.000 0.533 55 A N -0.420 122.390 122.820 -0.016 0.000 3.384 55 A HA -0.023 4.296 4.320 -0.001 0.000 0.260 55 A C 0.925 178.495 177.584 -0.024 0.000 1.168 55 A CA 0.650 52.684 52.037 -0.004 0.000 1.253 55 A CB -2.526 16.484 19.000 0.017 0.000 1.122 55 A HN 1.421 nan 8.150 nan 0.000 0.934 56 G N -0.419 108.353 108.800 -0.047 0.000 2.539 56 G HA2 0.636 4.596 3.960 -0.001 0.000 0.258 56 G HA3 0.636 4.596 3.960 -0.001 0.000 0.258 56 G C 0.134 174.922 174.900 -0.187 0.000 1.202 56 G CA 0.797 45.826 45.100 -0.120 0.000 0.851 56 G HN 1.670 nan 8.290 nan 0.000 0.556 57 T N -1.664 112.708 114.554 -0.304 0.000 2.916 57 T HA 0.640 4.989 4.350 -0.001 0.000 0.292 57 T C -0.720 173.523 174.700 -0.762 0.000 1.064 57 T CA -1.073 60.717 62.100 -0.517 0.000 1.011 57 T CB 2.324 70.886 68.868 -0.509 0.000 1.152 57 T HN 0.545 nan 8.240 nan 0.000 0.510 58 N N -0.129 117.963 118.700 -1.014 0.000 2.287 58 N HA 0.552 5.291 4.740 -0.001 0.000 0.289 58 N C -2.150 172.976 175.510 -0.639 0.000 1.066 58 N CA -0.607 51.974 53.050 -0.782 0.000 0.841 58 N CB 1.264 39.400 38.487 -0.586 0.000 1.599 58 N HN 0.654 nan 8.380 nan 0.000 0.476 59 Y N 0.303 120.538 120.300 -0.108 0.000 2.562 59 Y HA 0.456 5.006 4.550 -0.001 0.000 0.343 59 Y C 0.608 176.496 175.900 -0.020 0.000 1.025 59 Y CA -1.174 56.829 58.100 -0.162 0.000 1.082 59 Y CB 0.893 39.284 38.460 -0.116 0.000 1.264 59 Y HN 0.482 nan 8.280 nan 0.000 0.478 60 N N 2.530 121.262 118.700 0.054 0.000 2.497 60 N HA 0.086 4.826 4.740 -0.001 0.000 0.268 60 N C -2.066 173.559 175.510 0.191 0.000 1.171 60 N CA -1.443 51.752 53.050 0.242 0.000 0.948 60 N CB 1.314 39.906 38.487 0.176 0.000 1.069 60 N HN 0.293 nan 8.380 nan 0.000 0.460 61 P HA -0.092 nan 4.420 nan 0.000 0.217 61 P C 0.949 178.312 177.300 0.105 0.000 1.148 61 P CA 1.233 64.417 63.100 0.140 0.000 0.828 61 P CB 0.297 32.076 31.700 0.132 0.000 0.783 62 S N -1.336 114.432 115.700 0.113 0.000 2.447 62 S HA -0.003 4.467 4.470 -0.001 0.000 0.233 62 S C 1.488 176.124 174.600 0.060 0.000 1.006 62 S CA 0.933 59.185 58.200 0.087 0.000 0.957 62 S CB -0.558 62.706 63.200 0.106 0.000 0.773 62 S HN 0.170 nan 8.310 nan 0.000 0.507 63 L N 0.238 121.489 121.223 0.047 0.000 2.731 63 L HA 0.282 4.622 4.340 -0.001 0.000 0.240 63 L C 1.955 178.790 176.870 -0.058 0.000 1.120 63 L CA 0.021 54.856 54.840 -0.009 0.000 0.913 63 L CB -0.139 41.900 42.059 -0.034 0.000 1.213 63 L HN 0.108 nan 8.230 nan 0.000 0.515 64 K N 1.272 121.672 120.400 -0.001 0.000 2.107 64 K HA -0.256 4.063 4.320 -0.001 0.000 0.211 64 K C 2.162 178.740 176.600 -0.036 0.000 1.049 64 K CA 2.148 58.441 56.287 0.011 0.000 0.927 64 K CB -0.003 32.558 32.500 0.101 0.000 0.714 64 K HN 0.407 nan 8.250 nan 0.000 0.452 65 S N 0.367 116.053 115.700 -0.023 0.000 2.474 65 S HA -0.123 4.347 4.470 -0.001 0.000 0.235 65 S C 1.403 175.968 174.600 -0.059 0.000 0.997 65 S CA 0.926 59.110 58.200 -0.028 0.000 0.949 65 S CB -0.264 62.929 63.200 -0.011 0.000 0.766 65 S HN 0.527 nan 8.310 nan 0.000 0.517 66 R N -0.205 120.240 120.500 -0.092 0.000 2.590 66 R HA 0.565 4.905 4.340 -0.001 0.000 0.410 66 R C -0.230 175.966 176.300 -0.173 0.000 1.010 66 R CA -0.327 55.709 56.100 -0.107 0.000 1.155 66 R CB -0.160 30.097 30.300 -0.072 0.000 1.455 66 R HN 0.437 nan 8.270 nan 0.000 0.567 67 I N 0.597 120.998 120.570 -0.282 0.000 2.693 67 I HA 0.508 4.677 4.170 -0.001 0.000 0.303 67 I C -1.263 174.519 176.117 -0.559 0.000 1.025 67 I CA -0.837 60.208 61.300 -0.424 0.000 1.086 67 I CB 2.424 40.100 38.000 -0.539 0.000 1.268 67 I HN 0.162 nan 8.210 nan 0.000 0.440 68 S N 6.790 122.243 115.700 -0.411 0.000 2.543 68 S HA 0.646 5.115 4.470 -0.001 0.000 0.271 68 S C -1.334 173.249 174.600 -0.028 0.000 1.148 68 S CA -0.587 57.486 58.200 -0.210 0.000 0.914 68 S CB 1.214 64.362 63.200 -0.087 0.000 1.096 68 S HN 0.472 nan 8.310 nan 0.000 0.471 69 I N 3.918 124.618 120.570 0.218 0.000 2.466 69 I HA 0.508 4.678 4.170 -0.001 0.000 0.289 69 I C -0.013 176.297 176.117 0.321 0.000 1.026 69 I CA -0.516 60.985 61.300 0.335 0.000 1.078 69 I CB 2.421 40.708 38.000 0.478 0.000 1.249 69 I HN 0.806 nan 8.210 nan 0.000 0.429 70 T N 2.750 117.531 114.554 0.379 0.000 2.838 70 T HA 0.795 5.144 4.350 -0.001 0.000 0.292 70 T C -0.671 174.307 174.700 0.464 0.000 1.113 70 T CA -1.047 61.264 62.100 0.352 0.000 1.008 70 T CB 2.439 71.485 68.868 0.295 0.000 1.259 70 T HN 0.782 nan 8.240 nan 0.000 0.520 71 R N -0.222 120.500 120.500 0.371 0.000 2.808 71 R HA 0.738 5.077 4.340 -0.001 0.000 0.272 71 R C -1.946 174.553 176.300 0.332 0.000 0.995 71 R CA -0.894 55.391 56.100 0.309 0.000 0.917 71 R CB 1.765 32.167 30.300 0.170 0.000 1.217 71 R HN 0.619 nan 8.270 nan 0.000 0.471 72 D N 1.094 121.661 120.400 0.278 0.000 2.421 72 D HA 0.178 4.818 4.640 -0.001 0.000 0.254 72 D C -0.040 176.346 176.300 0.143 0.000 1.238 72 D CA -0.456 53.702 54.000 0.263 0.000 0.919 72 D CB 2.139 43.182 40.800 0.404 0.000 1.152 72 D HN 0.603 nan 8.370 nan 0.000 0.552 73 T N 1.066 115.683 114.554 0.105 0.000 2.833 73 T HA -0.132 4.218 4.350 -0.001 0.000 0.269 73 T C 1.729 176.462 174.700 0.054 0.000 1.054 73 T CA 1.385 63.523 62.100 0.063 0.000 1.135 73 T CB 0.213 69.109 68.868 0.047 0.000 0.869 73 T HN 0.334 nan 8.240 nan 0.000 0.466 74 S N 0.682 116.422 115.700 0.067 0.000 2.348 74 S HA 0.003 4.473 4.470 -0.001 0.000 0.219 74 S C 1.834 176.470 174.600 0.061 0.000 1.033 74 S CA 0.850 59.084 58.200 0.056 0.000 0.974 74 S CB -0.071 63.163 63.200 0.057 0.000 0.868 74 S HN 0.430 nan 8.310 nan 0.000 0.459 75 K N 0.845 121.297 120.400 0.087 0.000 2.487 75 K HA 0.180 4.500 4.320 -0.001 0.000 0.192 75 K C 0.277 176.918 176.600 0.067 0.000 1.027 75 K CA 0.264 56.602 56.287 0.086 0.000 1.054 75 K CB -0.090 32.487 32.500 0.128 0.000 0.824 75 K HN 0.393 nan 8.250 nan 0.000 0.510 76 N N 2.197 120.934 118.700 0.062 0.000 2.727 76 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 76 N C -1.546 173.988 175.510 0.041 0.000 1.040 76 N CA 0.753 53.834 53.050 0.052 0.000 0.712 76 N CB -0.717 37.797 38.487 0.046 0.000 0.912 76 N HN 0.312 nan 8.380 nan 0.000 0.545 77 Q N -0.048 119.750 119.800 -0.002 0.000 2.421 77 Q HA 0.666 5.006 4.340 -0.001 0.000 0.280 77 Q C -0.807 175.007 176.000 -0.311 0.000 1.085 77 Q CA -0.972 54.720 55.803 -0.184 0.000 0.807 77 Q CB 1.590 30.129 28.738 -0.332 0.000 1.405 77 Q HN 0.289 nan 8.270 nan 0.000 0.419 78 F N -0.979 118.610 119.950 -0.602 0.000 2.577 78 F HA 0.852 5.379 4.527 -0.000 0.000 0.318 78 F C -1.499 174.033 175.800 -0.447 0.000 1.065 78 F CA -1.285 56.434 58.000 -0.469 0.000 0.929 78 F CB 1.000 39.932 39.000 -0.113 0.000 1.237 78 F HN 0.362 nan 8.300 nan 0.000 0.468 79 F N 1.802 121.991 119.950 0.397 0.000 2.593 79 F HA 0.731 5.257 4.527 -0.000 0.000 0.320 79 F C -1.038 174.861 175.800 0.165 0.000 1.060 79 F CA -1.173 56.983 58.000 0.260 0.000 0.940 79 F CB 2.033 41.089 39.000 0.092 0.000 1.268 79 F HN 0.625 nan 8.300 nan 0.000 0.475 80 L N 2.091 123.212 121.223 -0.170 0.000 2.362 80 L HA 0.642 4.981 4.340 -0.001 0.000 0.275 80 L C -0.979 175.668 176.870 -0.373 0.000 0.998 80 L CA -0.289 54.196 54.840 -0.593 0.000 0.820 80 L CB 1.808 42.897 42.059 -1.617 0.000 1.270 80 L HN 0.756 nan 8.230 nan 0.000 0.415 81 Q N 4.204 123.844 119.800 -0.266 0.000 2.375 81 Q HA 0.876 5.216 4.340 -0.001 0.000 0.271 81 Q C -1.780 174.081 176.000 -0.232 0.000 1.074 81 Q CA -0.526 55.146 55.803 -0.219 0.000 0.808 81 Q CB 2.245 30.897 28.738 -0.143 0.000 1.327 81 Q HN 0.835 nan 8.270 nan 0.000 0.441 82 V N -0.831 119.071 119.914 -0.020 0.000 3.155 82 V HA 0.761 4.880 4.120 -0.001 0.000 0.272 82 V C -0.966 175.136 176.094 0.013 0.000 1.639 82 V CA -0.183 62.118 62.300 0.001 0.000 1.006 82 V CB 1.033 32.853 31.823 -0.005 0.000 1.244 82 V HN 1.011 nan 8.190 nan 0.000 0.458 83 T N -1.803 112.771 114.554 0.033 0.000 2.888 83 T HA 0.599 4.949 4.350 -0.001 0.000 0.288 83 T C 1.177 175.908 174.700 0.051 0.000 1.063 83 T CA 0.086 62.204 62.100 0.029 0.000 1.010 83 T CB 1.421 70.302 68.868 0.022 0.000 1.214 83 T HN 1.963 nan 8.240 nan 0.000 0.533 84 T N -1.263 113.316 114.554 0.042 0.000 2.929 84 T HA -0.085 4.265 4.350 -0.001 0.000 0.271 84 T C 1.314 176.067 174.700 0.088 0.000 1.085 84 T CA 0.968 63.104 62.100 0.060 0.000 1.125 84 T CB -0.534 68.353 68.868 0.032 0.000 0.874 84 T HN 0.675 nan 8.240 nan 0.000 0.494 85 E N 1.507 121.751 120.200 0.073 0.000 2.338 85 E HA -0.084 4.265 4.350 -0.001 0.000 0.197 85 E C 1.106 177.819 176.600 0.190 0.000 1.007 85 E CA 0.743 57.188 56.400 0.076 0.000 0.849 85 E CB -0.183 29.531 29.700 0.023 0.000 0.774 85 E HN 0.648 nan 8.360 nan 0.000 0.506 86 D N 0.825 121.350 120.400 0.207 0.000 2.340 86 D HA -0.007 4.633 4.640 -0.001 0.000 0.220 86 D C 0.035 176.534 176.300 0.331 0.000 1.039 86 D CA 0.288 54.466 54.000 0.296 0.000 0.866 86 D CB 0.162 41.086 40.800 0.206 0.000 0.913 86 D HN -0.062 nan 8.370 nan 0.000 0.523 87 T N 1.464 116.184 114.554 0.277 0.000 2.817 87 T HA 0.434 4.784 4.350 -0.001 0.000 0.295 87 T C 0.224 175.085 174.700 0.268 0.000 0.958 87 T CA 0.051 62.305 62.100 0.257 0.000 1.157 87 T CB 0.862 69.859 68.868 0.214 0.000 0.898 87 T HN 0.156 nan 8.240 nan 0.000 0.536 88 A N 3.346 126.289 122.820 0.205 0.000 2.490 88 A HA 0.637 4.957 4.320 -0.001 0.000 0.292 88 A C -0.490 177.066 177.584 -0.046 0.000 1.047 88 A CA -1.023 50.997 52.037 -0.027 0.000 0.632 88 A CB 0.782 19.502 19.000 -0.468 0.000 1.323 88 A HN 0.542 nan 8.150 nan 0.000 0.448 89 T N 1.289 115.730 114.554 -0.188 0.000 2.767 89 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 89 T C -1.266 173.211 174.700 -0.373 0.000 0.963 89 T CA 0.442 62.433 62.100 -0.181 0.000 1.019 89 T CB 0.056 68.809 68.868 -0.192 0.000 0.923 89 T HN 0.333 nan 8.240 nan 0.000 0.468 90 Y N 2.180 122.348 120.300 -0.219 0.000 2.341 90 Y HA 0.525 5.075 4.550 -0.001 0.000 0.337 90 Y C -0.391 175.485 175.900 -0.040 0.000 1.014 90 Y CA -0.942 57.134 58.100 -0.041 0.000 1.111 90 Y CB 0.970 39.434 38.460 0.007 0.000 1.194 90 Y HN 0.582 nan 8.280 nan 0.000 0.462 91 Y N 1.410 121.944 120.300 0.390 0.000 2.499 91 Y HA 0.590 5.140 4.550 -0.000 0.000 0.347 91 Y C -0.102 175.865 175.900 0.112 0.000 0.987 91 Y CA -1.398 56.880 58.100 0.296 0.000 1.044 91 Y CB 1.513 40.194 38.460 0.369 0.000 1.245 91 Y HN 0.695 nan 8.280 nan 0.000 0.461 92 c N 0.585 119.160 118.600 -0.042 0.000 2.454 92 c HA 1.038 5.608 4.570 -0.001 0.000 0.336 92 c C -0.116 173.829 174.090 -0.243 0.000 1.189 92 c CA -0.840 55.184 56.329 -0.508 0.000 1.877 92 c CB 0.493 42.322 42.510 -1.135 0.000 2.348 92 c HN 1.032 nan 8.230 nan 0.000 0.508 93 A N 1.946 124.613 122.820 -0.255 0.000 2.572 93 A HA 0.857 5.177 4.320 -0.001 0.000 0.295 93 A C -0.875 176.601 177.584 -0.180 0.000 1.072 93 A CA -0.669 51.133 52.037 -0.393 0.000 0.691 93 A CB 1.272 19.599 19.000 -1.122 0.000 1.291 93 A HN 1.078 nan 8.150 nan 0.000 0.404 94 R N 0.988 121.388 120.500 -0.166 0.000 2.407 94 R HA 0.520 4.859 4.340 -0.001 0.000 0.303 94 R C -0.705 175.539 176.300 -0.094 0.000 0.981 94 R CA -0.213 55.830 56.100 -0.095 0.000 0.905 94 R CB 1.111 31.342 30.300 -0.115 0.000 1.099 94 R HN 0.815 nan 8.270 nan 0.000 0.459 95 E N 2.942 123.149 120.200 0.012 0.000 2.133 95 E HA 0.141 4.490 4.350 -0.001 0.000 0.274 95 E C -1.390 175.254 176.600 0.073 0.000 0.930 95 E CA -0.550 55.865 56.400 0.025 0.000 0.770 95 E CB 1.362 31.172 29.700 0.184 0.000 1.104 95 E HN 0.546 nan 8.360 nan 0.000 0.403 96 E N 2.641 122.839 120.200 -0.004 0.000 2.392 96 E HA 0.603 4.952 4.350 -0.001 0.000 0.269 96 E C -1.690 174.882 176.600 -0.047 0.000 0.924 96 E CA -0.857 55.538 56.400 -0.008 0.000 0.784 96 E CB 1.744 31.401 29.700 -0.072 0.000 1.292 96 E HN 0.468 nan 8.360 nan 0.000 0.447 97 A N 3.827 126.621 122.820 -0.043 0.000 2.347 97 A HA 0.503 4.823 4.320 -0.001 0.000 0.287 97 A C -0.503 177.050 177.584 -0.051 0.000 1.199 97 A CA -0.365 51.630 52.037 -0.069 0.000 0.851 97 A CB -0.188 18.776 19.000 -0.059 0.000 1.118 97 A HN 0.490 nan 8.150 nan 0.000 0.525 98 M N 3.369 122.935 119.600 -0.057 0.000 2.423 98 M HA 0.315 4.795 4.480 -0.001 0.000 0.335 98 M C -2.143 174.133 176.300 -0.040 0.000 1.177 98 M CA -2.670 52.603 55.300 -0.044 0.000 1.038 98 M CB 0.783 33.356 32.600 -0.044 0.000 1.641 98 M HN 0.230 nan 8.290 nan 0.000 0.455 99 P HA 0.067 nan 4.420 nan 0.000 0.251 99 P C -0.026 177.257 177.300 -0.028 0.000 1.251 99 P CA 0.556 63.639 63.100 -0.027 0.000 0.763 99 P CB -0.161 31.526 31.700 -0.021 0.000 1.067 100 M N 1.183 120.727 119.600 -0.094 0.000 2.620 100 M HA -0.088 4.391 4.480 -0.001 0.000 0.378 100 M C 0.978 177.322 176.300 0.073 0.000 1.764 100 M CA 0.785 56.012 55.300 -0.121 0.000 1.103 100 M CB 0.094 32.530 32.600 -0.273 0.000 2.145 100 M HN 0.039 nan 8.290 nan 0.000 0.473 101 D N 1.219 121.642 120.400 0.038 0.000 2.423 101 D HA 0.061 4.700 4.640 -0.001 0.000 0.208 101 D C 0.053 176.438 176.300 0.143 0.000 1.068 101 D CA 0.066 54.115 54.000 0.083 0.000 0.860 101 D CB 0.344 41.143 40.800 -0.002 0.000 0.992 101 D HN 0.467 nan 8.370 nan 0.000 0.504 102 C N 1.216 120.601 119.300 0.141 0.000 2.446 102 C HA 0.602 5.062 4.460 -0.001 0.000 0.329 102 C C -1.607 173.519 174.990 0.227 0.000 1.166 102 C CA -0.700 58.416 59.018 0.163 0.000 1.341 102 C CB -0.567 27.181 27.740 0.012 0.000 1.970 102 C HN 0.229 nan 8.230 nan 0.000 0.452 103 W N 3.604 124.884 121.300 -0.034 0.000 2.706 103 W HA 0.622 5.282 4.660 -0.001 0.000 0.346 103 W C 0.652 177.197 176.519 0.044 0.000 1.071 103 W CA -0.108 57.234 57.345 -0.004 0.000 1.206 103 W CB 0.910 30.334 29.460 -0.060 0.000 1.413 103 W HN 0.977 nan 8.180 nan 0.000 0.542 104 G N 0.563 109.562 108.800 0.331 0.000 2.611 104 G HA2 0.191 4.151 3.960 -0.001 0.000 0.273 104 G HA3 0.191 4.151 3.960 -0.001 0.000 0.273 104 G C 0.198 175.300 174.900 0.335 0.000 1.305 104 G CA -0.255 44.992 45.100 0.245 0.000 1.010 104 G HN 0.497 nan 8.290 nan 0.000 0.509 105 Q N -0.616 119.318 119.800 0.223 0.000 2.230 105 Q HA 0.318 4.658 4.340 -0.001 0.000 0.202 105 Q C 1.269 177.403 176.000 0.222 0.000 0.963 105 Q CA 1.122 57.048 55.803 0.205 0.000 0.866 105 Q CB -0.044 28.760 28.738 0.110 0.000 0.931 105 Q HN 1.238 nan 8.270 nan 0.000 0.452 106 G N -0.807 108.058 108.800 0.109 0.000 2.697 106 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.686 106 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.686 106 G C -0.788 174.020 174.900 -0.153 0.000 1.179 106 G CA -0.403 44.507 45.100 -0.317 0.000 0.765 106 G HN 0.062 nan 8.290 nan 0.000 0.649 107 T N 0.832 115.302 114.554 -0.140 0.000 2.928 107 T HA 0.683 5.033 4.350 -0.001 0.000 0.296 107 T C 0.338 175.040 174.700 0.003 0.000 1.000 107 T CA 0.353 62.436 62.100 -0.029 0.000 0.989 107 T CB 1.094 69.977 68.868 0.025 0.000 1.005 107 T HN 0.966 nan 8.240 nan 0.000 0.442 108 T N 3.992 118.547 114.554 0.002 0.000 2.832 108 T HA 0.520 4.870 4.350 -0.001 0.000 0.296 108 T C -0.248 174.491 174.700 0.065 0.000 0.968 108 T CA -0.391 61.734 62.100 0.041 0.000 1.107 108 T CB 0.791 69.670 68.868 0.019 0.000 0.916 108 T HN 0.440 nan 8.240 nan 0.000 0.517 109 V N 3.631 123.624 119.914 0.131 0.000 2.540 109 V HA 0.517 4.636 4.120 -0.001 0.000 0.302 109 V C 0.110 176.283 176.094 0.132 0.000 1.035 109 V CA -0.772 61.580 62.300 0.086 0.000 0.873 109 V CB 2.325 34.147 31.823 -0.003 0.000 0.992 109 V HN 0.963 nan 8.190 nan 0.000 0.428 110 T N 3.749 118.371 114.554 0.113 0.000 2.829 110 T HA 0.592 4.941 4.350 -0.001 0.000 0.280 110 T C -0.564 174.231 174.700 0.159 0.000 0.999 110 T CA -0.423 61.777 62.100 0.167 0.000 0.983 110 T CB 1.777 70.766 68.868 0.202 0.000 0.968 110 T HN 0.333 nan 8.240 nan 0.000 0.446 111 V N 2.961 122.970 119.914 0.157 0.000 2.347 111 V HA 0.788 4.907 4.120 -0.001 0.000 0.280 111 V C -0.012 176.155 176.094 0.121 0.000 1.021 111 V CA -0.334 62.035 62.300 0.116 0.000 0.847 111 V CB 1.267 33.142 31.823 0.087 0.000 0.990 111 V HN 0.948 nan 8.190 nan 0.000 0.444 112 S N 2.746 118.513 115.700 0.111 0.000 2.552 112 S HA 0.389 4.859 4.470 -0.001 0.000 0.272 112 S C 0.480 175.054 174.600 -0.042 0.000 1.150 112 S CA 0.123 58.341 58.200 0.029 0.000 0.849 112 S CB 2.116 65.353 63.200 0.061 0.000 1.113 112 S HN 0.834 nan 8.310 nan 0.000 0.458 113 S N 1.670 117.293 115.700 -0.128 0.000 2.556 113 S HA 0.510 4.979 4.470 -0.001 0.000 0.216 113 S C 0.842 175.309 174.600 -0.221 0.000 0.970 113 S CA 0.166 58.292 58.200 -0.124 0.000 0.912 113 S CB -0.040 63.104 63.200 -0.093 0.000 0.790 113 S HN 1.124 nan 8.310 nan 0.000 0.504 114 A N 2.480 125.022 122.820 -0.464 0.000 2.466 114 A HA 0.440 4.759 4.320 -0.001 0.000 0.238 114 A C 0.410 177.733 177.584 -0.436 0.000 1.074 114 A CA -0.107 51.538 52.037 -0.653 0.000 0.774 114 A CB 0.279 18.489 19.000 -1.317 0.000 1.015 114 A HN 0.249 nan 8.150 nan 0.000 0.498 115 K N 0.844 121.123 120.400 -0.201 0.000 2.098 115 K HA 0.352 4.672 4.320 -0.001 0.000 0.258 115 K C -0.148 176.586 176.600 0.224 0.000 0.973 115 K CA -0.334 55.970 56.287 0.029 0.000 0.898 115 K CB 0.991 33.503 32.500 0.021 0.000 1.057 115 K HN 0.675 nan 8.250 nan 0.000 0.447 116 T N 2.519 117.248 114.554 0.292 0.000 2.793 116 T HA 0.092 4.442 4.350 -0.001 0.000 0.289 116 T C -0.147 174.721 174.700 0.280 0.000 0.956 116 T CA 0.507 62.817 62.100 0.350 0.000 1.177 116 T CB -0.096 68.897 68.868 0.208 0.000 0.897 116 T HN 0.352 nan 8.240 nan 0.000 0.533 117 T N 6.917 121.685 114.554 0.357 0.000 2.881 117 T HA 0.466 4.816 4.350 -0.001 0.000 0.290 117 T C -2.581 172.272 174.700 0.256 0.000 1.000 117 T CA -1.417 60.831 62.100 0.247 0.000 0.978 117 T CB 2.007 70.987 68.868 0.187 0.000 0.997 117 T HN 0.286 nan 8.240 nan 0.000 0.443 118 P HA 0.308 nan 4.420 nan 0.000 0.274 118 P C -2.689 174.611 177.300 -0.000 0.000 1.231 118 P CA -1.711 61.456 63.100 0.111 0.000 0.790 118 P CB -0.030 31.735 31.700 0.108 0.000 0.951 119 P HA 0.131 nan 4.420 nan 0.000 0.276 119 P C -0.486 176.750 177.300 -0.106 0.000 1.244 119 P CA -0.163 62.897 63.100 -0.066 0.000 0.801 119 P CB 0.638 32.222 31.700 -0.194 0.000 1.006 120 S N 0.565 116.180 115.700 -0.141 0.000 2.429 120 S HA 0.338 4.807 4.470 -0.001 0.000 0.302 120 S C -0.121 174.152 174.600 -0.546 0.000 1.115 120 S CA -0.567 57.425 58.200 -0.347 0.000 1.095 120 S CB 0.462 63.454 63.200 -0.347 0.000 0.987 120 S HN 0.175 nan 8.310 nan 0.000 0.474 121 V N 5.335 124.929 119.914 -0.533 0.000 2.347 121 V HA 0.403 4.522 4.120 -0.001 0.000 0.280 121 V C -1.235 174.596 176.094 -0.439 0.000 1.021 121 V CA -0.608 61.448 62.300 -0.406 0.000 0.847 121 V CB 0.266 31.951 31.823 -0.230 0.000 0.990 121 V HN 0.745 nan 8.190 nan 0.000 0.444 122 Y N 5.860 126.168 120.300 0.013 0.000 2.352 122 Y HA 0.562 5.112 4.550 -0.001 0.000 0.339 122 Y C -2.305 173.617 175.900 0.036 0.000 0.992 122 Y CA -3.411 54.703 58.100 0.024 0.000 1.100 122 Y CB 1.580 40.060 38.460 0.033 0.000 1.192 122 Y HN 0.452 nan 8.280 nan 0.000 0.458 123 P HA 0.256 nan 4.420 nan 0.000 0.280 123 P C -0.875 176.524 177.300 0.164 0.000 1.244 123 P CA -0.186 63.007 63.100 0.156 0.000 0.784 123 P CB 0.885 32.659 31.700 0.124 0.000 0.913 124 L N 2.344 123.676 121.223 0.181 0.000 2.301 124 L HA 0.613 4.952 4.340 -0.001 0.000 0.278 124 L C 0.360 177.309 176.870 0.132 0.000 1.022 124 L CA -0.726 54.204 54.840 0.150 0.000 0.854 124 L CB 1.061 43.217 42.059 0.162 0.000 1.226 124 L HN 0.359 nan 8.230 nan 0.000 0.429 125 A N 4.661 127.539 122.820 0.096 0.000 2.303 125 A HA 0.812 5.132 4.320 -0.001 0.000 0.317 125 A C -2.357 175.259 177.584 0.053 0.000 1.149 125 A CA -1.542 50.540 52.037 0.075 0.000 0.822 125 A CB 0.363 19.402 19.000 0.065 0.000 1.131 125 A HN 0.431 nan 8.150 nan 0.000 0.493 126 P HA 0.029 nan 4.420 nan 0.000 0.264 126 P C 1.425 178.740 177.300 0.025 0.000 1.173 126 P CA 1.060 64.178 63.100 0.029 0.000 0.761 126 P CB 0.480 32.193 31.700 0.021 0.000 0.794 127 G N 2.512 111.324 108.800 0.019 0.000 2.816 127 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.229 127 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.229 127 G C 0.458 175.366 174.900 0.013 0.000 1.158 127 G CA 1.542 46.651 45.100 0.014 0.000 0.761 127 G HN 0.802 nan 8.290 nan 0.000 0.636 128 S N -2.980 112.727 115.700 0.013 0.000 2.539 128 S HA 0.713 5.182 4.470 -0.001 0.000 0.176 128 S C -0.220 174.386 174.600 0.011 0.000 0.829 128 S CA 0.373 58.580 58.200 0.012 0.000 0.990 128 S CB -0.157 63.048 63.200 0.008 0.000 1.717 128 S HN 1.996 nan 8.310 nan 0.000 0.519 129 A N 0.837 123.664 122.820 0.012 0.000 5.608 129 A HA 0.960 5.279 4.320 -0.001 0.000 0.181 129 A C -0.738 176.852 177.584 0.011 0.000 0.917 129 A CA -0.059 51.984 52.037 0.010 0.000 0.823 129 A CB -0.524 18.481 19.000 0.008 0.000 2.109 129 A HN 1.881 nan 8.150 nan 0.000 1.042 134 T N 1.582 116.136 114.554 0.001 0.000 2.758 134 T HA 0.135 4.485 4.350 -0.001 0.000 0.281 134 T C -0.025 174.675 174.700 -0.000 0.000 0.963 134 T CA 1.466 63.567 62.100 0.001 0.000 1.201 134 T CB -1.036 67.833 68.868 0.001 0.000 0.906 134 T HN 0.652 nan 8.240 nan 0.000 0.528 135 N N 3.414 122.113 118.700 -0.001 0.000 5.131 135 N HA -0.238 4.502 4.740 -0.001 0.000 0.362 135 N C 1.061 176.569 175.510 -0.004 0.000 1.524 135 N CA 0.207 53.256 53.050 -0.002 0.000 2.717 135 N CB -0.867 37.619 38.487 -0.001 0.000 0.499 135 N HN 0.647 nan 8.380 nan 0.000 0.748 136 S N -0.132 115.565 115.700 -0.005 0.000 2.412 136 S HA -0.265 4.204 4.470 -0.001 0.000 0.311 136 S C 0.808 175.401 174.600 -0.011 0.000 1.182 136 S CA 2.002 60.198 58.200 -0.008 0.000 1.365 136 S CB -0.237 62.958 63.200 -0.008 0.000 1.295 136 S HN 0.441 nan 8.310 nan 0.000 0.463 137 M N 1.270 120.863 119.600 -0.011 0.000 2.200 137 M HA 0.450 4.929 4.480 -0.001 0.000 0.355 137 M C -0.207 176.083 176.300 -0.016 0.000 1.283 137 M CA -0.091 55.199 55.300 -0.017 0.000 1.124 137 M CB 0.289 32.879 32.600 -0.015 0.000 1.625 137 M HN 0.190 nan 8.290 nan 0.000 0.463 138 V N 3.685 123.584 119.914 -0.025 0.000 2.540 138 V HA 0.566 4.685 4.120 -0.001 0.000 0.302 138 V C -0.557 175.514 176.094 -0.039 0.000 1.035 138 V CA -0.249 62.038 62.300 -0.022 0.000 0.873 138 V CB 2.202 34.016 31.823 -0.017 0.000 0.992 138 V HN 0.958 nan 8.190 nan 0.000 0.428 139 T N 8.421 122.960 114.554 -0.025 0.000 2.795 139 T HA 0.642 4.991 4.350 -0.001 0.000 0.282 139 T C -0.335 174.349 174.700 -0.027 0.000 0.980 139 T CA -0.119 61.961 62.100 -0.034 0.000 1.012 139 T CB 0.806 69.677 68.868 0.004 0.000 0.936 139 T HN 0.549 nan 8.240 nan 0.000 0.457 140 L N 1.735 122.913 121.223 -0.075 0.000 2.286 140 L HA 0.950 5.290 4.340 -0.001 0.000 0.265 140 L C 0.629 177.530 176.870 0.051 0.000 1.012 140 L CA -1.055 53.776 54.840 -0.014 0.000 0.818 140 L CB 2.078 44.110 42.059 -0.046 0.000 1.337 140 L HN 0.769 nan 8.230 nan 0.000 0.438 141 G N -0.957 107.987 108.800 0.241 0.000 2.708 141 G HA2 0.559 4.518 3.960 -0.001 0.000 0.289 141 G HA3 0.559 4.518 3.960 -0.001 0.000 0.289 141 G C -2.227 172.971 174.900 0.496 0.000 1.416 141 G CA -0.413 44.924 45.100 0.395 0.000 0.829 141 G HN 0.644 nan 8.290 nan 0.000 0.480 142 c N 0.737 119.587 118.600 0.416 0.000 2.599 142 c HA 0.663 5.233 4.570 -0.001 0.000 0.354 142 c C -1.068 173.122 174.090 0.168 0.000 1.092 142 c CA -0.741 55.707 56.329 0.199 0.000 1.280 142 c CB 0.057 42.529 42.510 -0.062 0.000 1.829 142 c HN 0.827 nan 8.230 nan 0.000 0.454 143 L N 7.006 128.325 121.223 0.160 0.000 2.275 143 L HA 0.733 5.072 4.340 -0.001 0.000 0.288 143 L C -0.541 176.387 176.870 0.098 0.000 1.046 143 L CA 0.155 55.097 54.840 0.170 0.000 0.805 143 L CB 1.586 43.788 42.059 0.240 0.000 1.193 143 L HN 0.533 nan 8.230 nan 0.000 0.426 144 V N 5.769 125.744 119.914 0.101 0.000 2.275 144 V HA 0.414 4.534 4.120 -0.001 0.000 0.272 144 V C 0.024 176.226 176.094 0.180 0.000 1.028 144 V CA -0.690 61.646 62.300 0.061 0.000 0.810 144 V CB 0.676 32.516 31.823 0.027 0.000 1.043 144 V HN 0.743 nan 8.190 nan 0.000 0.453 145 K N 3.045 123.516 120.400 0.119 0.000 2.164 145 K HA 0.640 4.960 4.320 -0.001 0.000 0.258 145 K C 0.776 177.459 176.600 0.138 0.000 0.951 145 K CA 0.141 56.522 56.287 0.157 0.000 0.844 145 K CB 1.548 34.168 32.500 0.201 0.000 1.099 145 K HN 0.892 nan 8.250 nan 0.000 0.435 146 G N 3.583 112.437 108.800 0.091 0.000 2.359 146 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.298 146 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.298 146 G C -0.758 174.202 174.900 0.100 0.000 1.030 146 G CA 1.022 46.150 45.100 0.046 0.000 1.149 146 G HN 0.636 nan 8.290 nan 0.000 0.512 147 Y N -1.781 118.553 120.300 0.058 0.000 2.621 147 Y HA 0.901 5.451 4.550 -0.001 0.000 0.334 147 Y C -0.455 175.607 175.900 0.270 0.000 1.074 147 Y CA -3.088 55.013 58.100 0.002 0.000 1.149 147 Y CB 1.534 39.804 38.460 -0.316 0.000 1.302 147 Y HN 0.546 nan 8.280 nan 0.000 0.501 148 F N 2.307 122.460 119.950 0.339 0.000 2.669 148 F HA 0.584 5.111 4.527 -0.001 0.000 0.315 148 F C -3.136 172.957 175.800 0.487 0.000 1.109 148 F CA -1.827 56.410 58.000 0.395 0.000 1.028 148 F CB 2.160 41.277 39.000 0.196 0.000 1.287 148 F HN 0.459 nan 8.300 nan 0.000 0.452 149 P HA 0.291 nan 4.420 nan 0.000 0.314 149 P C -1.031 176.260 177.300 -0.015 0.000 1.306 149 P CA -0.311 62.325 63.100 -0.773 0.000 0.782 149 P CB 1.351 32.500 31.700 -0.919 0.000 1.337 150 E N 0.119 120.181 120.200 -0.230 0.000 2.392 150 E HA 0.248 4.597 4.350 -0.001 0.000 0.259 150 E C -1.744 174.811 176.600 -0.075 0.000 1.108 150 E CA -0.853 55.468 56.400 -0.133 0.000 0.916 150 E CB -0.093 29.372 29.700 -0.391 0.000 0.989 150 E HN 0.448 nan 8.360 nan 0.000 0.432 151 P HA 0.340 nan 4.420 nan 0.000 0.296 151 P C -1.088 176.175 177.300 -0.062 0.000 1.297 151 P CA -0.619 62.459 63.100 -0.038 0.000 0.947 151 P CB 1.404 33.068 31.700 -0.061 0.000 1.366 152 V N -3.874 115.936 119.914 -0.174 0.000 2.815 152 V HA 0.752 4.872 4.120 -0.001 0.000 0.314 152 V C -0.324 175.683 176.094 -0.144 0.000 1.064 152 V CA -0.483 61.672 62.300 -0.242 0.000 0.952 152 V CB 1.379 32.890 31.823 -0.521 0.000 1.020 152 V HN 0.495 nan 8.190 nan 0.000 0.439 153 T N 2.826 117.305 114.554 -0.126 0.000 2.797 153 T HA 0.740 5.090 4.350 -0.001 0.000 0.279 153 T C -0.267 174.361 174.700 -0.120 0.000 0.991 153 T CA -0.237 61.805 62.100 -0.096 0.000 0.979 153 T CB 1.468 70.289 68.868 -0.078 0.000 0.943 153 T HN 0.717 nan 8.240 nan 0.000 0.444 163 S N -0.447 115.274 115.700 0.034 0.000 3.402 163 S HA -0.190 4.280 4.470 -0.001 0.000 0.329 163 S C 1.342 175.955 174.600 0.023 0.000 1.194 163 S CA 1.995 60.202 58.200 0.012 0.000 0.951 163 S CB -1.230 61.974 63.200 0.007 0.000 0.975 163 S HN 1.130 nan 8.310 nan 0.000 0.574 164 G N -1.094 107.736 108.800 0.049 0.000 2.213 164 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.226 164 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.226 164 G C 0.849 175.778 174.900 0.049 0.000 0.992 164 G CA 0.622 45.750 45.100 0.047 0.000 0.632 164 G HN 0.814 nan 8.290 nan 0.000 0.511 165 S N -0.093 115.637 115.700 0.051 0.000 2.368 165 S HA 0.111 4.580 4.470 -0.001 0.000 0.225 165 S C 1.153 175.778 174.600 0.042 0.000 1.030 165 S CA 0.694 58.917 58.200 0.040 0.000 0.999 165 S CB -0.040 63.183 63.200 0.038 0.000 0.844 165 S HN 0.461 nan 8.310 nan 0.000 0.459 166 L N 2.485 123.752 121.223 0.074 0.000 2.295 166 L HA 0.221 4.560 4.340 -0.001 0.000 0.288 166 L C 0.896 177.796 176.870 0.050 0.000 1.079 166 L CA -0.366 54.504 54.840 0.050 0.000 0.830 166 L CB 0.995 43.095 42.059 0.068 0.000 1.200 166 L HN 0.272 nan 8.230 nan 0.000 0.438 167 S N -0.871 114.831 115.700 0.003 0.000 2.619 167 S HA 0.152 4.622 4.470 -0.001 0.000 0.238 167 S C 0.728 175.295 174.600 -0.055 0.000 1.068 167 S CA -0.389 57.807 58.200 -0.006 0.000 0.926 167 S CB 0.501 63.700 63.200 -0.002 0.000 0.864 167 S HN 0.411 nan 8.310 nan 0.000 0.493 168 S N 1.641 117.300 115.700 -0.069 0.000 2.584 168 S HA 0.663 5.133 4.470 -0.001 0.000 0.273 168 S C 0.725 175.239 174.600 -0.144 0.000 1.311 168 S CA 0.264 58.408 58.200 -0.094 0.000 1.034 168 S CB 0.579 63.737 63.200 -0.069 0.000 0.939 168 S HN 1.220 nan 8.310 nan 0.000 0.513 172 H N 1.113 120.130 119.070 -0.088 0.000 2.906 172 H HA 0.636 5.192 4.556 -0.001 0.000 0.324 172 H C -0.560 174.574 175.328 -0.324 0.000 0.973 172 H CA -0.324 55.559 56.048 -0.276 0.000 1.321 172 H CB 1.943 31.488 29.762 -0.361 0.000 1.535 172 H HN 0.602 nan 8.280 nan 0.000 0.518 173 T N 4.401 118.834 114.554 -0.203 0.000 2.771 173 T HA 0.307 4.657 4.350 -0.001 0.000 0.281 173 T C -0.362 174.185 174.700 -0.255 0.000 0.982 173 T CA -0.595 61.458 62.100 -0.078 0.000 0.978 173 T CB 0.295 69.184 68.868 0.035 0.000 0.930 173 T HN 0.202 nan 8.240 nan 0.000 0.447 174 F N 3.126 123.158 119.950 0.137 0.000 2.377 174 F HA 0.453 4.979 4.527 -0.001 0.000 0.328 174 F C -1.815 174.046 175.800 0.101 0.000 1.094 174 F CA -2.597 55.468 58.000 0.109 0.000 1.093 174 F CB 0.052 39.111 39.000 0.098 0.000 1.214 174 F HN 0.316 nan 8.300 nan 0.000 0.518 175 P HA 0.171 nan 4.420 nan 0.000 0.268 175 P C -0.865 176.556 177.300 0.202 0.000 1.204 175 P CA -0.210 62.997 63.100 0.178 0.000 0.768 175 P CB 0.514 32.305 31.700 0.152 0.000 0.842 176 A N 2.920 125.847 122.820 0.179 0.000 2.425 176 A HA 0.373 4.693 4.320 -0.001 0.000 0.242 176 A C -0.085 177.640 177.584 0.234 0.000 1.077 176 A CA -0.004 52.163 52.037 0.217 0.000 0.781 176 A CB 0.151 19.265 19.000 0.190 0.000 1.020 176 A HN 0.454 nan 8.150 nan 0.000 0.494 177 V N 3.283 123.332 119.914 0.224 0.000 2.823 177 V HA 0.518 4.638 4.120 -0.001 0.000 0.312 177 V C -0.442 175.711 176.094 0.098 0.000 1.072 177 V CA -0.885 61.513 62.300 0.163 0.000 0.937 177 V CB 1.815 33.696 31.823 0.097 0.000 1.013 177 V HN 0.808 nan 8.190 nan 0.000 0.430 178 L N 4.973 126.198 121.223 0.004 0.000 2.331 178 L HA 0.493 4.832 4.340 -0.001 0.000 0.278 178 L C 0.015 176.818 176.870 -0.111 0.000 1.106 178 L CA 0.266 55.001 54.840 -0.175 0.000 0.824 178 L CB 1.066 43.004 42.059 -0.201 0.000 1.142 178 L HN 0.719 nan 8.230 nan 0.000 0.443 179 Q N 3.906 123.623 119.800 -0.138 0.000 2.616 179 Q HA 0.326 4.665 4.340 -0.001 0.000 0.250 179 Q C -0.300 175.638 176.000 -0.103 0.000 0.991 179 Q CA -0.287 55.465 55.803 -0.084 0.000 0.707 179 Q CB 1.107 29.817 28.738 -0.048 0.000 1.247 179 Q HN 0.858 nan 8.270 nan 0.000 0.491 184 L N 0.848 121.908 121.223 -0.272 0.000 2.341 184 L HA 0.485 4.824 4.340 -0.001 0.000 0.267 184 L C -0.805 175.833 176.870 -0.388 0.000 1.009 184 L CA -0.978 53.716 54.840 -0.243 0.000 0.819 184 L CB 1.572 43.566 42.059 -0.109 0.000 1.323 184 L HN -0.201 nan 8.230 nan 0.000 0.425 185 Y N -0.078 120.015 120.300 -0.345 0.000 2.320 185 Y HA 0.455 5.005 4.550 -0.001 0.000 0.324 185 Y C 0.320 175.929 175.900 -0.484 0.000 1.190 185 Y CA -0.237 57.541 58.100 -0.537 0.000 1.215 185 Y CB 1.736 39.580 38.460 -1.028 0.000 1.221 185 Y HN 0.369 nan 8.280 nan 0.000 0.486 186 T N 4.714 119.264 114.554 -0.007 0.000 2.921 186 T HA 0.597 4.947 4.350 -0.001 0.000 0.297 186 T C -1.391 173.429 174.700 0.201 0.000 1.013 186 T CA -0.701 61.466 62.100 0.111 0.000 0.990 186 T CB 1.058 69.977 68.868 0.084 0.000 1.023 186 T HN 0.589 nan 8.240 nan 0.000 0.447 187 L N 2.292 123.682 121.223 0.279 0.000 2.393 187 L HA 0.928 5.268 4.340 -0.001 0.000 0.260 187 L C -0.904 176.107 176.870 0.234 0.000 1.002 187 L CA -0.508 54.494 54.840 0.269 0.000 0.818 187 L CB 2.151 44.401 42.059 0.317 0.000 1.369 187 L HN 0.783 nan 8.230 nan 0.000 0.412 188 S N 1.352 117.216 115.700 0.274 0.000 2.595 188 S HA 0.795 5.265 4.470 -0.001 0.000 0.281 188 S C -0.952 173.912 174.600 0.440 0.000 1.117 188 S CA -0.649 57.725 58.200 0.289 0.000 0.873 188 S CB 1.800 65.123 63.200 0.206 0.000 1.108 188 S HN 0.761 nan 8.310 nan 0.000 0.477 189 S N 0.763 116.718 115.700 0.424 0.000 2.547 189 S HA 0.781 5.251 4.470 -0.001 0.000 0.281 189 S C -0.797 174.161 174.600 0.595 0.000 1.118 189 S CA -0.436 58.068 58.200 0.506 0.000 0.947 189 S CB 1.246 64.712 63.200 0.443 0.000 1.053 189 S HN 1.370 nan 8.310 nan 0.000 0.482 190 S N 2.543 118.531 115.700 0.481 0.000 2.568 190 S HA 0.875 5.345 4.470 -0.001 0.000 0.302 190 S C -0.944 173.595 174.600 -0.102 0.000 1.082 190 S CA -0.751 57.605 58.200 0.259 0.000 1.009 190 S CB 1.638 65.019 63.200 0.301 0.000 1.069 190 S HN 0.930 nan 8.310 nan 0.000 0.500 191 V N 1.335 120.983 119.914 -0.444 0.000 2.760 191 V HA 0.693 4.813 4.120 -0.001 0.000 0.309 191 V C -1.092 174.778 176.094 -0.373 0.000 1.077 191 V CA -0.146 61.753 62.300 -0.669 0.000 0.910 191 V CB 2.325 33.263 31.823 -1.474 0.000 1.008 191 V HN 1.138 nan 8.190 nan 0.000 0.424 192 T N 6.048 120.451 114.554 -0.252 0.000 2.786 192 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 192 T C -0.544 174.070 174.700 -0.143 0.000 0.992 192 T CA -0.289 61.724 62.100 -0.146 0.000 0.954 192 T CB 1.270 70.097 68.868 -0.069 0.000 0.934 192 T HN 1.043 nan 8.240 nan 0.000 0.440 193 V N 1.891 121.736 119.914 -0.115 0.000 3.102 193 V HA 0.821 4.941 4.120 -0.001 0.000 0.312 193 V C -3.101 172.960 176.094 -0.054 0.000 1.135 193 V CA -3.370 58.876 62.300 -0.089 0.000 1.022 193 V CB 1.756 33.523 31.823 -0.093 0.000 1.056 193 V HN 0.459 nan 8.190 nan 0.000 0.436 194 P HA 0.290 nan 4.420 nan 0.000 0.272 194 P C 0.685 177.972 177.300 -0.021 0.000 1.223 194 P CA 0.120 63.205 63.100 -0.026 0.000 0.784 194 P CB 0.815 32.503 31.700 -0.021 0.000 0.923 195 S N -0.350 115.341 115.700 -0.014 0.000 2.447 195 S HA -0.063 4.407 4.470 -0.001 0.000 0.233 195 S C 0.972 175.568 174.600 -0.006 0.000 1.006 195 S CA 0.861 59.055 58.200 -0.009 0.000 0.957 195 S CB -0.590 62.606 63.200 -0.006 0.000 0.773 195 S HN 0.656 nan 8.310 nan 0.000 0.507 199 R N 1.221 121.721 120.500 0.000 0.000 2.628 199 R HA 0.512 4.851 4.340 -0.001 0.000 0.288 199 R C -2.943 173.362 176.300 0.008 0.000 0.980 199 R CA -1.797 54.308 56.100 0.008 0.000 0.891 199 R CB 2.102 32.406 30.300 0.007 0.000 1.188 199 R HN -0.059 nan 8.270 nan 0.000 0.450 203 E N 2.421 122.631 120.200 0.017 0.000 2.212 203 E HA 0.532 4.882 4.350 -0.001 0.000 0.270 203 E C -0.391 176.228 176.600 0.031 0.000 0.956 203 E CA -0.365 56.047 56.400 0.022 0.000 0.825 203 E CB 1.402 31.113 29.700 0.018 0.000 1.167 203 E HN 0.345 nan 8.360 nan 0.000 0.400 204 T N -1.257 113.319 114.554 0.038 0.000 2.856 204 T HA 0.480 4.829 4.350 -0.001 0.000 0.292 204 T C -0.208 174.536 174.700 0.073 0.000 0.980 204 T CA -0.769 61.362 62.100 0.052 0.000 1.091 204 T CB 0.584 69.480 68.868 0.046 0.000 0.936 204 T HN 0.106 nan 8.240 nan 0.000 0.503 205 V N 3.829 123.805 119.914 0.103 0.000 2.495 205 V HA 0.622 4.742 4.120 -0.001 0.000 0.298 205 V C 0.331 176.557 176.094 0.220 0.000 1.031 205 V CA -0.569 61.833 62.300 0.169 0.000 0.871 205 V CB 1.832 33.750 31.823 0.158 0.000 0.988 205 V HN 1.211 nan 8.190 nan 0.000 0.432 209 N N 1.240 119.710 118.700 -0.382 0.000 2.400 209 N HA 0.736 5.476 4.740 -0.001 0.000 0.288 209 N C -0.907 174.457 175.510 -0.242 0.000 1.024 209 N CA -0.580 52.332 53.050 -0.231 0.000 0.894 209 N CB 2.067 40.463 38.487 -0.152 0.000 1.173 209 N HN 0.700 nan 8.380 nan 0.000 0.487 210 V N 0.934 120.732 119.914 -0.194 0.000 2.531 210 V HA 0.805 4.925 4.120 -0.001 0.000 0.301 210 V C -0.611 175.402 176.094 -0.135 0.000 1.034 210 V CA -0.820 61.369 62.300 -0.184 0.000 0.865 210 V CB 1.444 33.147 31.823 -0.201 0.000 0.995 210 V HN 0.815 nan 8.190 nan 0.000 0.424 211 A N 3.074 125.822 122.820 -0.121 0.000 2.330 211 A HA 0.688 5.008 4.320 -0.001 0.000 0.313 211 A C -0.707 176.846 177.584 -0.052 0.000 1.124 211 A CA -0.481 51.508 52.037 -0.079 0.000 0.774 211 A CB 0.735 19.690 19.000 -0.074 0.000 1.198 211 A HN 0.996 nan 8.150 nan 0.000 0.465 212 H N 4.736 123.714 119.070 -0.155 0.000 2.736 212 H HA 0.282 4.838 4.556 -0.001 0.000 0.271 212 H C -2.228 173.039 175.328 -0.102 0.000 1.184 212 H CA -2.037 53.911 56.048 -0.166 0.000 1.378 212 H CB 1.473 31.134 29.762 -0.168 0.000 1.428 212 H HN 0.383 nan 8.280 nan 0.000 0.500 213 P HA -0.205 nan 4.420 nan 0.000 0.215 213 P C 1.474 178.598 177.300 -0.292 0.000 1.157 213 P CA 2.056 65.033 63.100 -0.205 0.000 0.874 213 P CB 0.204 31.810 31.700 -0.156 0.000 0.790 214 A N -0.039 122.482 122.820 -0.498 0.000 1.927 214 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 214 A C 2.207 179.615 177.584 -0.294 0.000 1.185 214 A CA 2.798 54.583 52.037 -0.420 0.000 0.639 214 A CB -1.563 17.131 19.000 -0.510 0.000 0.820 214 A HN 0.391 nan 8.150 nan 0.000 0.451 215 S N -2.918 112.575 115.700 -0.345 0.000 2.540 215 S HA 0.316 4.786 4.470 -0.001 0.000 0.218 215 S C 0.658 175.234 174.600 -0.039 0.000 0.977 215 S CA 0.799 58.961 58.200 -0.063 0.000 0.918 215 S CB 0.011 63.294 63.200 0.138 0.000 0.806 215 S HN 0.861 nan 8.310 nan 0.000 0.496 216 S N 0.778 116.427 115.700 -0.086 0.000 3.586 216 S HA -0.135 4.335 4.470 -0.001 0.000 0.309 216 S C 0.197 174.783 174.600 -0.024 0.000 1.195 216 S CA 0.961 59.129 58.200 -0.053 0.000 0.895 216 S CB -2.378 60.799 63.200 -0.039 0.000 0.983 216 S HN 0.771 nan 8.310 nan 0.000 0.563 217 T N 2.455 117.010 114.554 0.002 0.000 2.869 217 T HA 0.445 4.795 4.350 -0.001 0.000 0.295 217 T C 0.127 174.819 174.700 -0.014 0.000 0.987 217 T CA 0.005 62.113 62.100 0.014 0.000 1.109 217 T CB 0.958 69.863 68.868 0.062 0.000 0.932 217 T HN 0.190 nan 8.240 nan 0.000 0.518 218 K N 2.316 122.698 120.400 -0.030 0.000 2.541 218 K HA 0.607 4.926 4.320 -0.001 0.000 0.250 218 K C -1.562 175.006 176.600 -0.055 0.000 0.950 218 K CA -0.607 55.651 56.287 -0.048 0.000 0.805 218 K CB 2.123 34.597 32.500 -0.043 0.000 1.166 218 K HN 0.307 nan 8.250 nan 0.000 0.430 219 V N 2.539 122.407 119.914 -0.077 0.000 2.789 219 V HA 0.385 4.505 4.120 -0.001 0.000 0.311 219 V C -1.185 174.851 176.094 -0.098 0.000 1.073 219 V CA -0.894 61.357 62.300 -0.082 0.000 0.921 219 V CB 2.270 34.034 31.823 -0.098 0.000 1.009 219 V HN 0.706 nan 8.190 nan 0.000 0.426 220 D N 3.727 124.079 120.400 -0.080 0.000 2.549 220 D HA 0.406 5.046 4.640 -0.001 0.000 0.251 220 D C -0.756 175.504 176.300 -0.067 0.000 1.153 220 D CA -0.618 53.331 54.000 -0.085 0.000 0.861 220 D CB 2.179 42.944 40.800 -0.058 0.000 1.207 220 D HN 0.217 nan 8.370 nan 0.000 0.543 221 K N 1.623 121.972 120.400 -0.084 0.000 2.274 221 K HA 0.275 4.594 4.320 -0.001 0.000 0.262 221 K C -0.002 176.594 176.600 -0.007 0.000 0.961 221 K CA -0.615 55.648 56.287 -0.041 0.000 0.833 221 K CB 2.682 35.157 32.500 -0.041 0.000 1.102 221 K HN 0.273 nan 8.250 nan 0.000 0.436 222 K N 4.402 124.817 120.400 0.025 0.000 2.234 222 K HA 0.207 4.526 4.320 -0.001 0.000 0.282 222 K C 0.165 176.814 176.600 0.081 0.000 1.039 222 K CA -0.545 55.775 56.287 0.055 0.000 0.928 222 K CB 0.573 33.100 32.500 0.044 0.000 1.039 222 K HN 0.323 nan 8.250 nan 0.000 0.470 227 P HA 0.219 nan 4.420 nan 0.000 0.266 227 P C -0.538 176.781 177.300 0.031 0.000 1.195 227 P CA -0.183 62.937 63.100 0.034 0.000 0.768 227 P CB 0.548 32.264 31.700 0.027 0.000 0.838 228 R N 1.691 122.208 120.500 0.029 0.000 2.449 228 R HA 0.070 4.410 4.340 -0.001 0.000 0.296 228 R C 0.377 176.688 176.300 0.019 0.000 1.047 228 R CA -0.034 56.081 56.100 0.024 0.000 1.018 228 R CB -0.059 30.254 30.300 0.022 0.000 0.962 228 R HN 0.430 nan 8.270 nan 0.000 0.428 229 D N 3.530 123.940 120.400 0.018 0.000 2.453 229 D HA 0.082 4.721 4.640 -0.001 0.000 0.223 229 D C -0.294 176.013 176.300 0.011 0.000 1.183 229 D CA -0.307 53.702 54.000 0.014 0.000 0.933 229 D CB 0.151 40.960 40.800 0.015 0.000 1.038 229 D HN 0.344 nan 8.370 nan 0.000 0.513 230 C N 0.000 119.306 119.300 0.009 0.000 2.653 230 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 230 C CA 0.000 59.022 59.018 0.007 0.000 1.963 230 C CB 0.000 27.744 27.740 0.006 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568