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 1z8j_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHXXXX XRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXXQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEPDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.328 61.300 0.046 0.000 1.566 16 I CB 0.000 38.009 38.000 0.016 0.000 1.214 17 V N 5.798 125.745 119.914 0.054 0.000 2.427 17 V HA 0.456 4.578 4.120 0.004 0.000 0.286 17 V C 0.768 176.892 176.094 0.050 0.000 1.034 17 V CA -0.302 62.026 62.300 0.047 0.000 0.893 17 V CB 1.418 33.270 31.823 0.050 0.000 0.982 17 V HN 0.841 nan 8.190 nan 0.000 0.452 18 E N 1.771 121.993 120.200 0.037 0.000 2.513 18 E HA -0.174 4.178 4.350 0.004 0.000 0.257 18 E C 0.423 177.046 176.600 0.039 0.000 1.098 18 E CA 0.987 57.408 56.400 0.035 0.000 0.752 18 E CB -1.031 28.696 29.700 0.045 0.000 1.324 18 E HN 0.992 nan 8.360 nan 0.000 0.403 19 G N -0.774 108.041 108.800 0.024 0.000 2.753 19 G HA2 0.687 4.650 3.960 0.004 0.000 0.285 19 G HA3 0.687 4.650 3.960 0.004 0.000 0.285 19 G C -0.334 174.562 174.900 -0.007 0.000 1.344 19 G CA -0.058 45.051 45.100 0.016 0.000 1.050 19 G HN 0.081 nan 8.290 nan 0.000 0.532 20 S N -0.762 114.925 115.700 -0.022 0.000 2.634 20 S HA 0.478 4.950 4.470 0.004 0.000 0.296 20 S C -1.277 173.283 174.600 -0.068 0.000 1.104 20 S CA -0.661 57.517 58.200 -0.035 0.000 0.920 20 S CB 1.815 65.001 63.200 -0.024 0.000 1.111 20 S HN 0.518 nan 8.310 nan 0.000 0.493 21 D N 1.874 122.230 120.400 -0.074 0.000 2.443 21 D HA 0.429 5.072 4.640 0.004 0.000 0.239 21 D C 0.067 176.297 176.300 -0.115 0.000 1.136 21 D CA 0.306 54.242 54.000 -0.107 0.000 0.879 21 D CB 0.556 41.303 40.800 -0.089 0.000 1.195 21 D HN 0.622 nan 8.370 nan 0.000 0.443 22 A N 2.451 125.177 122.820 -0.158 0.000 2.310 22 A HA 0.310 4.633 4.320 0.004 0.000 0.299 22 A C 0.331 177.830 177.584 -0.142 0.000 1.147 22 A CA -0.569 51.378 52.037 -0.151 0.000 0.818 22 A CB 0.472 19.364 19.000 -0.180 0.000 1.096 22 A HN 0.517 nan 8.150 nan 0.000 0.495 23 E N 1.079 121.209 120.200 -0.117 0.000 2.374 23 E HA 0.213 4.565 4.350 0.004 0.000 0.260 23 E C -0.236 176.298 176.600 -0.109 0.000 1.101 23 E CA -0.635 55.705 56.400 -0.101 0.000 0.907 23 E CB 0.607 30.263 29.700 -0.073 0.000 1.014 23 E HN 0.477 nan 8.360 nan 0.000 0.427 24 I N 1.959 122.477 120.570 -0.087 0.000 2.741 24 I HA -0.060 4.112 4.170 0.004 0.000 0.288 24 I C 1.518 177.647 176.117 0.019 0.000 1.192 24 I CA 1.120 62.396 61.300 -0.040 0.000 1.426 24 I CB -0.612 37.398 38.000 0.017 0.000 1.367 24 I HN 0.925 nan 8.210 nan 0.000 0.563 25 G N 5.654 114.505 108.800 0.085 0.000 2.155 25 G HA2 -0.340 3.622 3.960 0.004 0.000 0.257 25 G HA3 -0.340 3.622 3.960 0.004 0.000 0.257 25 G C 0.986 175.772 174.900 -0.191 0.000 0.983 25 G CA 0.608 45.707 45.100 -0.002 0.000 0.676 25 G HN 0.649 nan 8.290 nan 0.000 0.528 26 M N -0.036 119.441 119.600 -0.204 0.000 2.319 26 M HA 0.237 4.720 4.480 0.004 0.000 0.265 26 M C 1.283 177.245 176.300 -0.564 0.000 1.068 26 M CA 1.961 57.076 55.300 -0.308 0.000 1.118 26 M CB 0.260 32.728 32.600 -0.220 0.000 1.395 26 M HN 0.399 nan 8.290 nan 0.000 0.435 27 S N 0.931 116.276 115.700 -0.593 0.000 2.359 27 S HA 0.336 4.809 4.470 0.004 0.000 0.148 27 S C -1.948 172.080 174.600 -0.953 0.000 1.610 27 S CA -1.176 56.441 58.200 -0.971 0.000 1.274 27 S CB 0.583 63.492 63.200 -0.484 0.000 1.380 27 S HN 0.248 nan 8.310 nan 0.000 0.380 28 P HA -0.004 nan 4.420 nan 0.000 0.231 28 P C 0.583 177.722 177.300 -0.268 0.000 1.158 28 P CA 0.536 63.349 63.100 -0.478 0.000 0.763 28 P CB -0.344 31.155 31.700 -0.335 0.000 0.805 29 W N -1.157 120.138 121.300 -0.008 0.000 3.278 29 W HA 0.472 5.134 4.660 0.004 0.000 0.308 29 W C 0.527 177.073 176.519 0.044 0.000 1.253 29 W CA -0.805 56.547 57.345 0.011 0.000 1.759 29 W CB -1.378 28.078 29.460 -0.007 0.000 1.093 29 W HN -0.168 nan 8.180 nan 0.000 0.648 30 Q N 2.015 121.847 119.800 0.054 0.000 2.311 30 Q HA 0.329 4.671 4.340 0.004 0.000 0.272 30 Q C -0.691 175.401 176.000 0.153 0.000 1.012 30 Q CA 0.273 56.162 55.803 0.142 0.000 0.891 30 Q CB 0.964 29.751 28.738 0.082 0.000 1.201 30 Q HN 0.119 nan 8.270 nan 0.000 0.391 31 V N 5.189 125.214 119.914 0.185 0.000 2.823 31 V HA 0.507 4.629 4.120 0.004 0.000 0.312 31 V C -0.435 175.755 176.094 0.159 0.000 1.072 31 V CA -0.799 61.592 62.300 0.151 0.000 0.937 31 V CB 2.121 34.032 31.823 0.147 0.000 1.013 31 V HN 0.839 nan 8.190 nan 0.000 0.430 32 M N 4.564 124.247 119.600 0.138 0.000 2.227 32 M HA 0.516 4.998 4.480 0.004 0.000 0.335 32 M C -1.228 175.190 176.300 0.197 0.000 1.053 32 M CA -0.717 54.668 55.300 0.142 0.000 0.973 32 M CB 1.892 34.577 32.600 0.143 0.000 1.623 32 M HN 0.446 nan 8.290 nan 0.000 0.434 33 L N 4.076 125.355 121.223 0.093 0.000 2.264 33 L HA 0.615 4.957 4.340 0.004 0.000 0.289 33 L C -1.705 175.184 176.870 0.031 0.000 1.044 33 L CA 0.242 55.139 54.840 0.095 0.000 0.807 33 L CB 0.351 42.427 42.059 0.030 0.000 1.192 33 L HN 0.439 nan 8.230 nan 0.000 0.425 34 F N 4.212 124.134 119.950 -0.047 0.000 2.522 34 F HA 0.596 5.125 4.527 0.004 0.000 0.324 34 F C 0.679 176.454 175.800 -0.041 0.000 1.077 34 F CA -0.540 57.429 58.000 -0.052 0.000 0.944 34 F CB 1.519 40.479 39.000 -0.067 0.000 1.175 34 F HN 0.506 nan 8.300 nan 0.000 0.468 35 R N 0.179 120.747 120.500 0.114 0.000 2.745 35 R HA 0.357 4.700 4.340 0.004 0.000 0.251 35 R C -0.260 176.098 176.300 0.097 0.000 1.257 35 R CA -0.442 55.697 56.100 0.065 0.000 1.102 35 R CB 0.395 30.707 30.300 0.020 0.000 1.151 35 R HN 0.659 nan 8.270 nan 0.000 0.571 36 S N 2.526 118.236 115.700 0.016 0.000 2.506 36 S HA 0.093 4.566 4.470 0.004 0.000 0.291 36 S C -1.778 172.828 174.600 0.009 0.000 1.230 36 S CA -0.918 57.289 58.200 0.010 0.000 1.107 36 S CB 0.175 63.376 63.200 0.002 0.000 0.942 36 S HN 0.383 nan 8.310 nan 0.000 0.502 37 P HA 0.183 nan 4.420 nan 0.000 0.281 37 P C -0.595 176.728 177.300 0.038 0.000 1.249 37 P CA -0.740 62.371 63.100 0.018 0.000 0.810 37 P CB 0.551 32.258 31.700 0.013 0.000 1.008 38 Q N 1.357 121.189 119.800 0.054 0.000 2.262 38 Q HA -0.006 4.336 4.340 0.004 0.000 0.298 38 Q C -0.357 175.722 176.000 0.131 0.000 1.083 38 Q CA 0.727 56.601 55.803 0.119 0.000 0.962 38 Q CB 0.183 28.983 28.738 0.103 0.000 1.104 38 Q HN 0.500 nan 8.270 nan 0.000 0.376 39 E N 4.638 124.918 120.200 0.133 0.000 2.321 39 E HA 0.196 4.549 4.350 0.004 0.000 0.281 39 E C -1.698 174.725 176.600 -0.294 0.000 0.910 39 E CA -0.659 55.723 56.400 -0.031 0.000 0.770 39 E CB 1.101 30.781 29.700 -0.034 0.000 1.225 39 E HN 0.736 nan 8.360 nan 0.000 0.417 40 L N 6.541 127.414 121.223 -0.584 0.000 2.500 40 L HA 0.155 4.498 4.340 0.004 0.000 0.272 40 L C 0.044 176.655 176.870 -0.431 0.000 1.149 40 L CA 0.082 54.349 54.840 -0.955 0.000 0.897 40 L CB 0.277 41.857 42.059 -0.799 0.000 1.178 40 L HN 0.815 nan 8.230 nan 0.000 0.473 41 L N 4.850 125.863 121.223 -0.349 0.000 2.388 41 L HA 0.227 4.569 4.340 0.004 0.000 0.209 41 L C 0.421 177.229 176.870 -0.103 0.000 1.061 41 L CA 0.087 54.830 54.840 -0.162 0.000 0.834 41 L CB 0.378 42.373 42.059 -0.106 0.000 1.029 41 L HN 0.597 nan 8.230 nan 0.000 0.473 42 c N -1.727 116.811 118.600 -0.103 0.000 3.259 42 c HA 0.606 5.179 4.570 0.004 0.000 0.344 42 c C 0.277 174.372 174.090 0.009 0.000 1.401 42 c CA -1.002 55.305 56.329 -0.037 0.000 1.219 42 c CB 1.027 43.505 42.510 -0.054 0.000 1.521 42 c HN 0.403 nan 8.230 nan 0.000 0.455 43 G N 0.020 108.860 108.800 0.065 0.000 2.511 43 G HA2 0.894 4.856 3.960 0.004 0.000 0.316 43 G HA3 0.894 4.856 3.960 0.004 0.000 0.316 43 G C -0.678 174.289 174.900 0.113 0.000 1.210 43 G CA 0.413 45.590 45.100 0.128 0.000 0.969 43 G HN 1.702 nan 8.290 nan 0.000 0.492 44 A N -0.928 121.983 122.820 0.151 0.000 2.511 44 A HA 0.829 5.151 4.320 0.004 0.000 0.293 44 A C -0.475 177.224 177.584 0.192 0.000 1.098 44 A CA 0.138 52.265 52.037 0.151 0.000 0.643 44 A CB 0.968 20.045 19.000 0.129 0.000 1.302 44 A HN 2.105 nan 8.150 nan 0.000 0.446 45 S N -0.598 115.221 115.700 0.197 0.000 2.549 45 S HA 0.685 5.157 4.470 0.004 0.000 0.280 45 S C -1.245 173.487 174.600 0.220 0.000 1.109 45 S CA -0.574 57.766 58.200 0.234 0.000 0.905 45 S CB 1.443 64.772 63.200 0.215 0.000 1.081 45 S HN 1.796 nan 8.310 nan 0.000 0.477 46 L N 3.276 124.651 121.223 0.253 0.000 2.265 46 L HA 0.549 4.891 4.340 0.004 0.000 0.288 46 L C 0.550 177.542 176.870 0.203 0.000 1.058 46 L CA -0.383 54.597 54.840 0.232 0.000 0.809 46 L CB 0.486 42.688 42.059 0.239 0.000 1.179 46 L HN 0.866 nan 8.230 nan 0.000 0.429 47 I N 1.089 121.780 120.570 0.201 0.000 4.057 47 I HA 0.396 4.569 4.170 0.004 0.000 0.334 47 I C 0.371 176.602 176.117 0.191 0.000 1.308 47 I CA 0.245 61.636 61.300 0.152 0.000 1.125 47 I CB 0.025 38.105 38.000 0.133 0.000 1.034 47 I HN 0.600 nan 8.210 nan 0.000 0.401 48 S N 0.486 116.354 115.700 0.281 0.000 2.703 48 S HA 0.196 4.668 4.470 0.004 0.000 0.273 48 S C -0.176 174.681 174.600 0.428 0.000 1.178 48 S CA 0.007 58.427 58.200 0.366 0.000 0.838 48 S CB 0.921 64.336 63.200 0.358 0.000 1.178 48 S HN 0.241 nan 8.310 nan 0.000 0.494 49 D N 0.085 120.703 120.400 0.364 0.000 2.371 49 D HA -0.017 4.625 4.640 0.004 0.000 0.221 49 D C 1.228 177.563 176.300 0.058 0.000 0.986 49 D CA 0.910 54.985 54.000 0.126 0.000 0.899 49 D CB -0.291 40.340 40.800 -0.281 0.000 0.902 49 D HN 0.724 nan 8.370 nan 0.000 0.530 50 R N -2.178 118.366 120.500 0.072 0.000 2.539 50 R HA 0.223 4.565 4.340 0.004 0.000 0.342 50 R C -0.773 175.364 176.300 -0.272 0.000 0.941 50 R CA -0.645 55.383 56.100 -0.119 0.000 1.146 50 R CB -0.338 29.836 30.300 -0.210 0.000 1.541 50 R HN 0.013 nan 8.270 nan 0.000 0.525 51 W N 1.263 122.606 121.300 0.072 0.000 2.632 51 W HA 0.596 5.258 4.660 0.003 0.000 0.328 51 W C -0.693 175.874 176.519 0.081 0.000 1.044 51 W CA -0.764 56.615 57.345 0.057 0.000 1.225 51 W CB 2.237 31.718 29.460 0.035 0.000 1.396 51 W HN -0.301 nan 8.180 nan 0.000 0.499 52 V N 4.720 124.831 119.914 0.328 0.000 2.656 52 V HA 0.428 4.551 4.120 0.004 0.000 0.307 52 V C -0.882 175.366 176.094 0.257 0.000 1.051 52 V CA -1.053 61.392 62.300 0.242 0.000 0.893 52 V CB 1.628 33.548 31.823 0.163 0.000 0.999 52 V HN 0.330 nan 8.190 nan 0.000 0.426 53 L N 4.034 125.390 121.223 0.221 0.000 2.322 53 L HA 0.905 5.247 4.340 0.004 0.000 0.279 53 L C 0.008 176.985 176.870 0.179 0.000 1.036 53 L CA 0.908 55.876 54.840 0.214 0.000 0.807 53 L CB 1.889 44.067 42.059 0.198 0.000 1.226 53 L HN 0.886 nan 8.230 nan 0.000 0.433 54 T N 2.464 117.115 114.554 0.162 0.000 2.665 54 T HA 0.778 5.130 4.350 0.004 0.000 0.303 54 T C -1.470 173.266 174.700 0.060 0.000 1.334 54 T CA -0.032 62.130 62.100 0.102 0.000 1.011 54 T CB 1.008 69.918 68.868 0.070 0.000 1.573 54 T HN 0.872 nan 8.240 nan 0.000 0.492 55 A N 0.686 123.492 122.820 -0.025 0.000 2.327 55 A HA 0.732 5.054 4.320 0.004 0.000 0.283 55 A C 1.514 178.985 177.584 -0.190 0.000 1.127 55 A CA 0.298 52.280 52.037 -0.092 0.000 0.810 55 A CB 0.287 19.188 19.000 -0.165 0.000 1.066 55 A HN 1.244 nan 8.150 nan 0.000 0.492 56 A N 1.144 123.798 122.820 -0.277 0.000 1.933 56 A HA -0.167 4.155 4.320 0.004 0.000 0.218 56 A C 1.786 179.137 177.584 -0.388 0.000 1.175 56 A CA 1.783 53.527 52.037 -0.489 0.000 0.628 56 A CB -1.033 17.277 19.000 -1.151 0.000 0.814 56 A HN 1.110 nan 8.150 nan 0.000 0.444 57 H N -1.815 117.111 119.070 -0.239 0.000 2.561 57 H HA -0.050 4.508 4.556 0.004 0.000 0.278 57 H C 1.619 176.947 175.328 0.000 0.000 1.014 57 H CA 1.243 57.306 56.048 0.024 0.000 1.211 57 H CB -0.601 29.267 29.762 0.176 0.000 1.365 57 H HN 0.425 nan 8.280 nan 0.000 0.594 58 c N 1.019 119.420 118.600 -0.331 0.000 2.464 58 c HA 0.234 4.807 4.570 0.004 0.000 0.278 58 c C 1.434 175.468 174.090 -0.092 0.000 1.375 58 c CA -0.172 56.022 56.329 -0.224 0.000 1.761 58 c CB -0.544 41.833 42.510 -0.222 0.000 1.944 58 c HN 0.355 nan 8.230 nan 0.000 0.509 59 L N 0.143 121.317 121.223 -0.083 0.000 2.304 59 L HA 0.431 4.774 4.340 0.004 0.000 0.268 59 L C 0.625 177.472 176.870 -0.039 0.000 1.010 59 L CA -0.232 54.579 54.840 -0.048 0.000 0.813 59 L CB 1.027 43.065 42.059 -0.036 0.000 1.315 59 L HN 0.079 nan 8.230 nan 0.000 0.445 60 T N -3.478 111.061 114.554 -0.026 0.000 2.899 60 T HA 0.203 4.556 4.350 0.004 0.000 0.284 60 T C 0.728 175.407 174.700 -0.036 0.000 1.004 60 T CA -0.632 61.450 62.100 -0.031 0.000 1.043 60 T CB 1.331 70.184 68.868 -0.025 0.000 1.013 60 T HN 0.587 nan 8.240 nan 0.000 0.518 61 E N 0.791 120.961 120.200 -0.050 0.000 2.171 61 E HA -0.154 4.198 4.350 0.004 0.000 0.197 61 E C 1.798 178.374 176.600 -0.041 0.000 0.997 61 E CA 1.438 57.804 56.400 -0.057 0.000 0.810 61 E CB -0.269 29.382 29.700 -0.081 0.000 0.738 61 E HN 0.655 nan 8.360 nan 0.000 0.467 62 N N 0.853 119.533 118.700 -0.034 0.000 2.515 62 N HA -0.075 4.667 4.740 0.004 0.000 0.185 62 N C 0.193 175.691 175.510 -0.019 0.000 1.109 62 N CA 0.619 53.653 53.050 -0.027 0.000 0.903 62 N CB 0.190 38.663 38.487 -0.024 0.000 0.969 62 N HN 0.205 nan 8.380 nan 0.000 0.450 63 D N 0.671 121.061 120.400 -0.017 0.000 2.350 63 D HA 0.157 4.800 4.640 0.004 0.000 0.213 63 D C 0.653 176.953 176.300 0.001 0.000 1.031 63 D CA 0.352 54.347 54.000 -0.009 0.000 0.861 63 D CB 0.848 41.642 40.800 -0.011 0.000 0.926 63 D HN 0.216 nan 8.370 nan 0.000 0.520 64 L N 0.077 121.299 121.223 -0.001 0.000 2.301 64 L HA 0.579 4.922 4.340 0.004 0.000 0.264 64 L C -0.486 176.391 176.870 0.013 0.000 1.016 64 L CA -0.877 53.974 54.840 0.017 0.000 0.821 64 L CB 2.301 44.369 42.059 0.015 0.000 1.346 64 L HN -0.307 nan 8.230 nan 0.000 0.429 65 L N 1.148 122.395 121.223 0.040 0.000 2.424 65 L HA 0.747 5.089 4.340 0.004 0.000 0.258 65 L C -0.984 175.917 176.870 0.052 0.000 0.995 65 L CA -0.983 53.864 54.840 0.011 0.000 0.821 65 L CB 2.554 44.592 42.059 -0.035 0.000 1.383 65 L HN 0.389 nan 8.230 nan 0.000 0.410 66 V N -0.713 119.210 119.914 0.015 0.000 2.914 66 V HA 0.711 4.834 4.120 0.004 0.000 0.314 66 V C -0.766 175.316 176.094 -0.020 0.000 1.084 66 V CA -0.825 61.505 62.300 0.050 0.000 0.963 66 V CB 2.122 33.976 31.823 0.052 0.000 1.025 66 V HN 0.770 nan 8.190 nan 0.000 0.432 67 R N 2.599 123.098 120.500 -0.002 0.000 2.621 67 R HA 0.843 5.185 4.340 0.004 0.000 0.292 67 R C -1.301 174.983 176.300 -0.026 0.000 0.969 67 R CA -0.578 55.473 56.100 -0.081 0.000 0.887 67 R CB 2.214 32.388 30.300 -0.209 0.000 1.180 67 R HN 0.818 nan 8.270 nan 0.000 0.450 68 I N 0.682 121.230 120.570 -0.036 0.000 2.934 68 I HA 0.670 4.843 4.170 0.004 0.000 0.306 68 I C 0.650 176.748 176.117 -0.031 0.000 1.110 68 I CA -0.713 60.584 61.300 -0.005 0.000 1.019 68 I CB 2.289 40.315 38.000 0.042 0.000 1.227 68 I HN 0.827 nan 8.210 nan 0.000 0.434 69 G N 3.130 111.916 108.800 -0.022 0.000 2.484 69 G HA2 -0.193 3.769 3.960 0.004 0.000 0.225 69 G HA3 -0.193 3.769 3.960 0.004 0.000 0.225 69 G C -0.610 174.217 174.900 -0.122 0.000 1.250 69 G CA -0.487 44.616 45.100 0.005 0.000 0.926 69 G HN 0.789 nan 8.290 nan 0.000 0.581 70 K N 1.399 121.741 120.400 -0.098 0.000 2.312 70 K HA 0.432 4.754 4.320 0.004 0.000 0.287 70 K C 1.042 177.612 176.600 -0.049 0.000 1.062 70 K CA -0.321 55.920 56.287 -0.078 0.000 0.934 70 K CB -0.020 32.268 32.500 -0.354 0.000 1.027 70 K HN 0.624 nan 8.250 nan 0.000 0.478 78 N N 0.723 119.386 118.700 -0.062 0.000 2.378 78 N HA 0.040 4.783 4.740 0.004 0.000 0.317 78 N C 0.734 176.213 175.510 -0.052 0.000 0.705 78 N CA 0.609 53.626 53.050 -0.054 0.000 0.671 78 N CB 0.543 39.001 38.487 -0.047 0.000 2.307 78 N HN 0.352 nan 8.380 nan 0.000 1.211 79 I N -0.017 120.513 120.570 -0.066 0.000 3.974 79 I HA 0.380 4.552 4.170 0.004 0.000 0.334 79 I C 0.306 176.394 176.117 -0.048 0.000 1.437 79 I CA -0.260 61.012 61.300 -0.045 0.000 1.113 79 I CB 0.214 38.189 38.000 -0.041 0.000 1.063 79 I HN 0.048 nan 8.210 nan 0.000 0.400 80 E N 2.628 122.785 120.200 -0.073 0.000 2.425 80 E HA 0.125 4.478 4.350 0.004 0.000 0.258 80 E C -0.358 176.204 176.600 -0.064 0.000 1.151 80 E CA -0.184 56.166 56.400 -0.084 0.000 0.958 80 E CB 0.670 30.301 29.700 -0.115 0.000 0.968 80 E HN 0.092 nan 8.360 nan 0.000 0.451 81 K N 3.170 123.533 120.400 -0.063 0.000 2.463 81 K HA 0.360 4.683 4.320 0.004 0.000 0.255 81 K C -1.335 175.220 176.600 -0.074 0.000 0.942 81 K CA -0.608 55.650 56.287 -0.048 0.000 0.814 81 K CB 0.836 33.330 32.500 -0.010 0.000 1.122 81 K HN 0.519 nan 8.250 nan 0.000 0.425 82 I N 2.542 123.061 120.570 -0.086 0.000 2.339 82 I HA 0.254 4.426 4.170 0.004 0.000 0.290 82 I C -0.128 175.944 176.117 -0.075 0.000 0.994 82 I CA -0.465 60.770 61.300 -0.107 0.000 1.191 82 I CB 1.789 39.708 38.000 -0.135 0.000 1.343 82 I HN 0.325 nan 8.210 nan 0.000 0.458 83 S N 6.751 122.413 115.700 -0.063 0.000 2.526 83 S HA 0.650 5.122 4.470 0.004 0.000 0.293 83 S C -0.303 174.267 174.600 -0.049 0.000 1.092 83 S CA -0.797 57.373 58.200 -0.050 0.000 0.980 83 S CB 2.009 65.187 63.200 -0.038 0.000 1.048 83 S HN 0.440 nan 8.310 nan 0.000 0.483 84 M N 2.215 121.784 119.600 -0.052 0.000 2.283 84 M HA 0.484 4.966 4.480 0.004 0.000 0.314 84 M C -0.800 175.465 176.300 -0.059 0.000 1.153 84 M CA -0.367 54.903 55.300 -0.050 0.000 1.084 84 M CB 0.432 33.003 32.600 -0.048 0.000 1.468 84 M HN 0.377 nan 8.290 nan 0.000 0.474 85 L N 0.669 121.856 121.223 -0.061 0.000 2.309 85 L HA 0.310 4.652 4.340 0.004 0.000 0.282 85 L C 1.012 177.822 176.870 -0.100 0.000 1.036 85 L CA -0.235 54.554 54.840 -0.084 0.000 0.806 85 L CB 1.403 43.420 42.059 -0.069 0.000 1.220 85 L HN 0.829 nan 8.230 nan 0.000 0.429 86 E N 2.295 122.410 120.200 -0.141 0.000 2.075 86 E HA 0.074 4.427 4.350 0.004 0.000 0.190 86 E C 0.204 176.708 176.600 -0.161 0.000 0.969 86 E CA 0.716 57.035 56.400 -0.135 0.000 0.815 86 E CB 0.718 30.323 29.700 -0.157 0.000 0.776 86 E HN 0.414 nan 8.360 nan 0.000 0.457 87 K N 0.144 120.403 120.400 -0.235 0.000 2.568 87 K HA 0.378 4.701 4.320 0.004 0.000 0.273 87 K C -1.641 174.756 176.600 -0.338 0.000 0.951 87 K CA -0.599 55.500 56.287 -0.314 0.000 0.854 87 K CB 1.667 33.910 32.500 -0.428 0.000 1.424 87 K HN 0.005 nan 8.250 nan 0.000 0.427 88 I N 2.489 122.829 120.570 -0.384 0.000 2.530 88 I HA 0.378 4.551 4.170 0.004 0.000 0.297 88 I C -1.276 174.610 176.117 -0.385 0.000 1.011 88 I CA -0.885 60.278 61.300 -0.229 0.000 1.107 88 I CB 1.360 39.302 38.000 -0.097 0.000 1.285 88 I HN 0.464 nan 8.210 nan 0.000 0.436 89 Y N 5.916 126.318 120.300 0.170 0.000 2.329 89 Y HA 0.535 5.087 4.550 0.004 0.000 0.328 89 Y C -0.201 175.926 175.900 0.377 0.000 0.992 89 Y CA -0.664 57.589 58.100 0.256 0.000 1.151 89 Y CB 1.430 40.026 38.460 0.228 0.000 1.150 89 Y HN 0.228 nan 8.280 nan 0.000 0.450 90 I N 3.120 123.940 120.570 0.417 0.000 2.412 90 I HA 0.195 4.367 4.170 0.004 0.000 0.296 90 I C 0.273 176.514 176.117 0.207 0.000 0.987 90 I CA -0.982 60.471 61.300 0.255 0.000 1.180 90 I CB 1.214 39.301 38.000 0.144 0.000 1.340 90 I HN 0.624 nan 8.210 nan 0.000 0.455 91 H N 8.401 127.272 119.070 -0.331 0.000 3.094 91 H HA 0.027 4.586 4.556 0.004 0.000 0.320 91 H C -1.579 173.665 175.328 -0.141 0.000 1.000 91 H CA -0.864 54.760 56.048 -0.707 0.000 1.413 91 H CB 1.327 30.522 29.762 -0.945 0.000 1.405 91 H HN 0.368 nan 8.280 nan 0.000 0.586 92 P HA -0.096 nan 4.420 nan 0.000 0.222 92 P C 0.679 178.116 177.300 0.228 0.000 1.147 92 P CA 0.996 64.192 63.100 0.160 0.000 0.790 92 P CB 0.436 32.200 31.700 0.106 0.000 0.780 93 R N -1.087 119.655 120.500 0.402 0.000 2.466 93 R HA 0.120 4.462 4.340 0.004 0.000 0.279 93 R C 0.297 176.632 176.300 0.058 0.000 0.976 93 R CA -0.725 55.478 56.100 0.171 0.000 1.081 93 R CB -0.816 29.555 30.300 0.118 0.000 1.215 93 R HN 0.245 nan 8.270 nan 0.000 0.546 94 Y N 2.223 122.521 120.300 -0.003 0.000 2.650 94 Y HA 0.010 4.562 4.550 0.004 0.000 0.331 94 Y C 0.074 175.981 175.900 0.012 0.000 1.165 94 Y CA -0.648 57.434 58.100 -0.029 0.000 1.473 94 Y CB 0.204 38.702 38.460 0.062 0.000 1.224 94 Y HN -0.139 nan 8.280 nan 0.000 0.533 95 N N 8.557 127.085 118.700 -0.287 0.000 2.949 95 N HA 0.039 4.781 4.740 0.004 0.000 0.243 95 N C -0.347 174.819 175.510 -0.573 0.000 1.113 95 N CA -0.606 52.178 53.050 -0.443 0.000 0.980 95 N CB -0.204 38.119 38.487 -0.273 0.000 1.256 95 N HN 0.831 nan 8.380 nan 0.000 0.508 96 W N 3.428 124.208 121.300 -0.868 0.000 2.979 96 W HA 0.200 4.862 4.660 0.003 0.000 0.425 96 W C 0.508 176.824 176.519 -0.338 0.000 0.884 96 W CA -0.572 56.384 57.345 -0.648 0.000 2.044 96 W CB -0.853 28.233 29.460 -0.624 0.000 0.872 96 W HN 0.371 nan 8.180 nan 0.000 0.759 97 E N 2.480 122.472 120.200 -0.347 0.000 2.813 97 E HA -0.367 3.985 4.350 0.004 0.000 0.233 97 E C 1.092 177.512 176.600 -0.301 0.000 0.922 97 E CA 3.061 59.291 56.400 -0.282 0.000 1.351 97 E CB -0.908 28.634 29.700 -0.262 0.000 1.349 97 E HN 0.688 nan 8.360 nan 0.000 0.485 98 N N -0.535 117.974 118.700 -0.318 0.000 2.241 98 N HA 0.235 4.978 4.740 0.004 0.000 0.238 98 N C -0.142 175.120 175.510 -0.414 0.000 1.244 98 N CA -0.020 52.770 53.050 -0.434 0.000 0.880 98 N CB 0.573 38.833 38.487 -0.379 0.000 1.179 98 N HN 0.175 nan 8.380 nan 0.000 0.513 99 L N 0.035 121.110 121.223 -0.247 0.000 3.865 99 L HA -0.206 4.136 4.340 0.004 0.000 0.408 99 L C -0.533 176.389 176.870 0.087 0.000 1.209 99 L CA 0.398 55.225 54.840 -0.022 0.000 0.940 99 L CB -1.838 40.212 42.059 -0.015 0.000 1.971 99 L HN 0.404 nan 8.230 nan 0.000 0.899 100 D N 1.249 121.640 120.400 -0.015 0.000 2.493 100 D HA 0.205 4.847 4.640 0.004 0.000 0.240 100 D C 0.865 177.188 176.300 0.038 0.000 1.142 100 D CA 0.457 54.462 54.000 0.007 0.000 0.872 100 D CB 0.414 41.175 40.800 -0.065 0.000 1.173 100 D HN 0.201 nan 8.370 nan 0.000 0.467 101 R N 1.740 122.234 120.500 -0.009 0.000 3.209 101 R HA -0.200 4.143 4.340 0.004 0.000 0.252 101 R C -0.776 175.516 176.300 -0.014 0.000 0.958 101 R CA 0.530 56.543 56.100 -0.146 0.000 0.651 101 R CB -1.442 28.526 30.300 -0.553 0.000 1.142 101 R HN 0.375 nan 8.270 nan 0.000 0.441 102 D N 1.292 121.749 120.400 0.096 0.000 2.608 102 D HA 0.280 4.922 4.640 0.004 0.000 0.224 102 D C -0.278 176.004 176.300 -0.030 0.000 1.123 102 D CA 0.075 54.116 54.000 0.068 0.000 1.030 102 D CB 0.154 41.107 40.800 0.256 0.000 1.093 102 D HN 0.418 nan 8.370 nan 0.000 0.497 103 I N 0.831 121.320 120.570 -0.135 0.000 2.722 103 I HA 0.675 4.848 4.170 0.004 0.000 0.295 103 I C -1.664 174.426 176.117 -0.044 0.000 1.161 103 I CA -0.629 60.651 61.300 -0.034 0.000 1.032 103 I CB 1.753 39.779 38.000 0.044 0.000 1.244 103 I HN 0.226 nan 8.210 nan 0.000 0.421 104 A N 7.121 130.031 122.820 0.150 0.000 2.587 104 A HA 0.845 5.167 4.320 0.004 0.000 0.293 104 A C -2.076 175.752 177.584 0.408 0.000 1.087 104 A CA -0.555 51.658 52.037 0.294 0.000 0.692 104 A CB 1.821 20.891 19.000 0.118 0.000 1.291 104 A HN 0.642 nan 8.150 nan 0.000 0.407 105 L N 1.001 122.524 121.223 0.499 0.000 2.362 105 L HA 0.707 5.049 4.340 0.004 0.000 0.271 105 L C -0.638 176.502 176.870 0.450 0.000 1.002 105 L CA -0.325 54.779 54.840 0.440 0.000 0.818 105 L CB 2.127 44.379 42.059 0.321 0.000 1.298 105 L HN 0.771 nan 8.230 nan 0.000 0.420 106 M N 3.398 123.223 119.600 0.375 0.000 2.327 106 M HA 0.410 4.893 4.480 0.004 0.000 0.298 106 M C -0.898 175.420 176.300 0.030 0.000 1.065 106 M CA -0.541 54.868 55.300 0.182 0.000 0.916 106 M CB 2.550 35.206 32.600 0.093 0.000 1.630 106 M HN 0.348 nan 8.290 nan 0.000 0.442 107 K N 3.785 124.022 120.400 -0.272 0.000 2.185 107 K HA 0.600 4.922 4.320 0.004 0.000 0.269 107 K C -1.120 175.228 176.600 -0.420 0.000 0.987 107 K CA -0.498 55.330 56.287 -0.764 0.000 0.865 107 K CB 1.081 32.839 32.500 -1.237 0.000 1.090 107 K HN 0.726 nan 8.250 nan 0.000 0.450 108 L N 4.124 125.133 121.223 -0.358 0.000 2.439 108 L HA 0.111 4.453 4.340 0.004 0.000 0.269 108 L C 1.644 178.401 176.870 -0.188 0.000 1.179 108 L CA -0.021 54.699 54.840 -0.199 0.000 0.828 108 L CB 0.596 42.574 42.059 -0.135 0.000 1.106 108 L HN 0.767 nan 8.230 nan 0.000 0.467 109 K N 1.079 121.405 120.400 -0.123 0.000 2.097 109 K HA -0.015 4.308 4.320 0.004 0.000 0.205 109 K C 0.337 176.892 176.600 -0.076 0.000 1.050 109 K CA 1.407 57.639 56.287 -0.092 0.000 0.938 109 K CB 0.290 32.749 32.500 -0.067 0.000 0.718 109 K HN 0.400 nan 8.250 nan 0.000 0.442 110 K N 0.789 121.143 120.400 -0.077 0.000 2.501 110 K HA 0.281 4.603 4.320 0.004 0.000 0.252 110 K C -2.762 173.792 176.600 -0.075 0.000 0.934 110 K CA -2.307 53.941 56.287 -0.066 0.000 0.797 110 K CB 2.065 34.534 32.500 -0.052 0.000 1.270 110 K HN -0.087 nan 8.250 nan 0.000 0.431 111 P HA -0.033 nan 4.420 nan 0.000 0.267 111 P C -0.197 177.050 177.300 -0.089 0.000 1.200 111 P CA -0.301 62.746 63.100 -0.088 0.000 0.772 111 P CB 0.532 32.174 31.700 -0.096 0.000 0.855 112 V N -0.958 118.908 119.914 -0.081 0.000 2.716 112 V HA 0.759 4.881 4.120 0.004 0.000 0.304 112 V C 0.131 176.134 176.094 -0.153 0.000 1.053 112 V CA -1.275 60.987 62.300 -0.062 0.000 0.984 112 V CB 0.973 32.807 31.823 0.019 0.000 1.021 112 V HN 0.686 nan 8.190 nan 0.000 0.467 113 A N 3.310 126.066 122.820 -0.107 0.000 2.328 113 A HA 0.708 5.030 4.320 0.004 0.000 0.284 113 A C -0.327 177.240 177.584 -0.028 0.000 1.160 113 A CA -0.354 51.592 52.037 -0.152 0.000 0.818 113 A CB -0.248 18.712 19.000 -0.067 0.000 1.087 113 A HN 0.653 nan 8.150 nan 0.000 0.504 114 F N 1.807 121.683 119.950 -0.122 0.000 2.459 114 F HA 0.443 4.972 4.527 0.004 0.000 0.346 114 F C 1.342 177.087 175.800 -0.091 0.000 1.128 114 F CA 0.101 57.944 58.000 -0.262 0.000 1.268 114 F CB 0.811 39.402 39.000 -0.682 0.000 1.161 114 F HN 0.738 nan 8.300 nan 0.000 0.583 115 S N -0.059 115.769 115.700 0.214 0.000 2.819 115 S HA 0.375 4.848 4.470 0.004 0.000 0.299 115 S C 0.185 174.874 174.600 0.148 0.000 1.192 115 S CA -0.754 57.558 58.200 0.186 0.000 0.847 115 S CB 1.348 64.655 63.200 0.177 0.000 1.224 115 S HN 0.358 nan 8.310 nan 0.000 0.537 116 D N -0.035 120.280 120.400 -0.142 0.000 2.263 116 D HA 0.040 4.682 4.640 0.004 0.000 0.208 116 D C 0.693 176.663 176.300 -0.550 0.000 0.971 116 D CA 1.478 55.209 54.000 -0.448 0.000 0.867 116 D CB -0.270 40.046 40.800 -0.807 0.000 0.929 116 D HN 0.612 nan 8.370 nan 0.000 0.492 117 Y N -0.676 119.668 120.300 0.073 0.000 2.467 117 Y HA 0.377 4.929 4.550 0.004 0.000 0.250 117 Y C 0.608 176.525 175.900 0.027 0.000 1.155 117 Y CA -0.215 57.905 58.100 0.034 0.000 1.249 117 Y CB 0.769 39.258 38.460 0.048 0.000 1.146 117 Y HN -0.202 nan 8.280 nan 0.000 0.524 118 I N 0.317 120.997 120.570 0.183 0.000 2.500 118 I HA 0.369 4.542 4.170 0.004 0.000 0.286 118 I C -1.262 174.910 176.117 0.092 0.000 1.063 118 I CA -0.440 60.949 61.300 0.149 0.000 1.062 118 I CB 1.518 39.625 38.000 0.178 0.000 1.223 118 I HN 0.048 nan 8.210 nan 0.000 0.435 119 H N 5.635 124.648 119.070 -0.095 0.000 3.079 119 H HA 0.375 4.933 4.556 0.004 0.000 0.356 119 H C -2.767 172.492 175.328 -0.115 0.000 1.221 119 H CA -0.791 55.043 56.048 -0.357 0.000 1.185 119 H CB 3.107 32.734 29.762 -0.225 0.000 1.882 119 H HN 0.259 nan 8.280 nan 0.000 0.543 120 P HA 0.127 nan 4.420 nan 0.000 0.277 120 P C -0.587 176.761 177.300 0.081 0.000 1.240 120 P CA -0.312 62.805 63.100 0.029 0.000 0.798 120 P CB 1.814 33.474 31.700 -0.067 0.000 0.979 121 V N 2.654 122.495 119.914 -0.121 0.000 2.863 121 V HA 0.247 4.370 4.120 0.004 0.000 0.307 121 V C -0.073 175.799 176.094 -0.370 0.000 1.061 121 V CA -0.413 61.480 62.300 -0.680 0.000 1.024 121 V CB 1.128 32.261 31.823 -1.149 0.000 1.049 121 V HN 0.696 nan 8.190 nan 0.000 0.471 122 C N 5.573 124.595 119.300 -0.463 0.000 2.459 122 C HA 0.494 4.956 4.460 0.004 0.000 0.374 122 C C 0.168 175.083 174.990 -0.125 0.000 1.241 122 C CA -0.825 57.977 59.018 -0.360 0.000 2.352 122 C CB 0.045 27.281 27.740 -0.840 0.000 2.490 122 C HN 0.729 nan 8.230 nan 0.000 0.583 123 L N 4.764 126.023 121.223 0.061 0.000 2.309 123 L HA 0.417 4.760 4.340 0.004 0.000 0.282 123 L C -1.830 175.261 176.870 0.368 0.000 1.036 123 L CA -1.349 53.609 54.840 0.197 0.000 0.806 123 L CB 1.380 43.528 42.059 0.148 0.000 1.220 123 L HN 0.475 nan 8.230 nan 0.000 0.429 124 P HA 0.098 nan 4.420 nan 0.000 0.275 124 P C -1.486 175.907 177.300 0.156 0.000 1.228 124 P CA -0.336 62.866 63.100 0.170 0.000 0.786 124 P CB 1.083 32.770 31.700 -0.022 0.000 0.927 125 D N 1.815 122.198 120.400 -0.029 0.000 2.442 125 D HA 0.197 4.840 4.640 0.004 0.000 0.254 125 D C 1.150 177.275 176.300 -0.291 0.000 1.069 125 D CA -0.783 53.242 54.000 0.042 0.000 1.017 125 D CB 1.261 42.089 40.800 0.046 0.000 1.172 125 D HN 0.108 nan 8.370 nan 0.000 0.561 126 R N -0.016 120.416 120.500 -0.113 0.000 2.143 126 R HA -0.177 4.166 4.340 0.004 0.000 0.239 126 R C 1.785 177.891 176.300 -0.323 0.000 1.126 126 R CA 1.687 57.640 56.100 -0.245 0.000 0.927 126 R CB -0.568 29.768 30.300 0.061 0.000 0.860 126 R HN 0.589 nan 8.270 nan 0.000 0.433 127 E N 0.133 120.220 120.200 -0.190 0.000 2.118 127 E HA -0.083 4.270 4.350 0.004 0.000 0.195 127 E C 0.422 176.877 176.600 -0.242 0.000 0.992 127 E CA 0.781 57.077 56.400 -0.174 0.000 0.804 127 E CB -0.399 29.233 29.700 -0.114 0.000 0.741 127 E HN 0.280 nan 8.360 nan 0.000 0.458 128 T N 2.296 116.653 114.554 -0.328 0.000 2.769 128 T HA 0.178 4.531 4.350 0.004 0.000 0.293 128 T C 0.887 175.346 174.700 -0.401 0.000 0.931 128 T CA -0.058 61.793 62.100 -0.415 0.000 1.139 128 T CB 0.704 69.180 68.868 -0.653 0.000 0.881 128 T HN 0.036 nan 8.240 nan 0.000 0.532 129 L N 2.395 123.599 121.223 -0.031 0.000 3.014 129 L HA -0.145 4.197 4.340 0.004 0.000 0.435 129 L C 0.823 177.721 176.870 0.046 0.000 0.715 129 L CA 0.864 55.754 54.840 0.083 0.000 2.878 129 L CB -1.248 40.770 42.059 -0.069 0.000 0.884 129 L HN 0.658 nan 8.230 nan 0.000 0.685 130 L N 1.342 122.487 121.223 -0.130 0.000 2.480 130 L HA 0.219 4.561 4.340 0.004 0.000 0.243 130 L C 0.437 177.139 176.870 -0.280 0.000 1.315 130 L CA 0.459 55.154 54.840 -0.242 0.000 1.231 130 L CB -0.147 41.748 42.059 -0.273 0.000 1.444 130 L HN 0.258 nan 8.230 nan 0.000 0.409 131 Q N 0.977 120.553 119.800 -0.373 0.000 2.372 131 Q HA 0.547 4.890 4.340 0.004 0.000 0.273 131 Q C -0.244 175.445 176.000 -0.519 0.000 1.078 131 Q CA -0.833 54.656 55.803 -0.523 0.000 0.806 131 Q CB 2.699 30.962 28.738 -0.792 0.000 1.332 131 Q HN 0.499 nan 8.270 nan 0.000 0.435 132 A N 0.841 123.445 122.820 -0.360 0.000 2.565 132 A HA 0.381 4.703 4.320 0.004 0.000 0.237 132 A C 1.188 178.629 177.584 -0.239 0.000 1.053 132 A CA 1.368 53.251 52.037 -0.257 0.000 0.755 132 A CB -0.562 18.322 19.000 -0.193 0.000 0.980 132 A HN 1.067 nan 8.150 nan 0.000 0.506 133 G N 0.651 109.380 108.800 -0.118 0.000 2.308 133 G HA2 -0.211 3.752 3.960 0.004 0.000 0.221 133 G HA3 -0.211 3.752 3.960 0.004 0.000 0.221 133 G C 0.156 175.150 174.900 0.156 0.000 1.032 133 G CA 0.223 45.323 45.100 -0.000 0.000 0.623 133 G HN 0.792 nan 8.290 nan 0.000 0.506 134 Y N 2.187 122.440 120.300 -0.078 0.000 2.411 134 Y HA 0.544 5.097 4.550 0.004 0.000 0.333 134 Y C 1.191 177.060 175.900 -0.052 0.000 1.186 134 Y CA -0.635 57.423 58.100 -0.071 0.000 1.381 134 Y CB 0.521 38.925 38.460 -0.093 0.000 1.273 134 Y HN 0.174 nan 8.280 nan 0.000 0.546 135 K N 1.411 121.863 120.400 0.086 0.000 2.110 135 K HA 0.678 5.001 4.320 0.004 0.000 0.263 135 K C 0.287 176.873 176.600 -0.023 0.000 0.975 135 K CA -0.597 55.709 56.287 0.032 0.000 0.895 135 K CB 1.577 34.078 32.500 0.001 0.000 1.060 135 K HN 0.851 nan 8.250 nan 0.000 0.448 136 G N 0.845 109.567 108.800 -0.131 0.000 2.816 136 G HA2 0.542 4.504 3.960 0.004 0.000 0.288 136 G HA3 0.542 4.504 3.960 0.004 0.000 0.288 136 G C -1.438 173.062 174.900 -0.666 0.000 1.334 136 G CA -0.658 44.078 45.100 -0.607 0.000 0.978 136 G HN 0.519 nan 8.290 nan 0.000 0.493 137 R N -0.770 119.319 120.500 -0.685 0.000 2.561 137 R HA 0.627 4.969 4.340 0.004 0.000 0.297 137 R C -1.776 174.338 176.300 -0.311 0.000 0.969 137 R CA -0.566 55.344 56.100 -0.316 0.000 0.879 137 R CB 2.176 32.464 30.300 -0.020 0.000 1.178 137 R HN 0.509 nan 8.270 nan 0.000 0.445 138 V N 3.769 123.616 119.914 -0.112 0.000 2.628 138 V HA 0.704 4.827 4.120 0.004 0.000 0.306 138 V C -0.996 175.134 176.094 0.060 0.000 1.045 138 V CA -0.130 62.209 62.300 0.064 0.000 0.905 138 V CB 2.199 34.176 31.823 0.256 0.000 0.997 138 V HN 1.029 nan 8.190 nan 0.000 0.436 139 T N 2.550 117.154 114.554 0.084 0.000 2.906 139 T HA 0.976 5.328 4.350 0.004 0.000 0.295 139 T C -0.193 174.532 174.700 0.042 0.000 1.061 139 T CA -0.224 61.889 62.100 0.022 0.000 1.000 139 T CB 1.679 70.548 68.868 0.001 0.000 1.103 139 T HN 1.624 nan 8.240 nan 0.000 0.486 140 G N -0.394 108.372 108.800 -0.056 0.000 2.356 140 G HA2 0.436 4.398 3.960 0.004 0.000 0.294 140 G HA3 0.436 4.398 3.960 0.004 0.000 0.294 140 G C -1.963 172.847 174.900 -0.149 0.000 1.423 140 G CA -0.962 44.139 45.100 0.000 0.000 0.806 140 G HN 0.678 nan 8.290 nan 0.000 0.527 141 W N 0.935 122.261 121.300 0.044 0.000 2.693 141 W HA 0.524 5.186 4.660 0.004 0.000 0.415 141 W C 1.146 177.676 176.519 0.019 0.000 0.932 141 W CA -0.009 57.355 57.345 0.032 0.000 2.200 141 W CB 0.994 30.469 29.460 0.025 0.000 1.188 141 W HN 0.818 nan 8.180 nan 0.000 0.665 142 G N 0.667 109.573 108.800 0.177 0.000 2.553 142 G HA2 0.057 4.020 3.960 0.004 0.000 0.278 142 G HA3 0.057 4.020 3.960 0.004 0.000 0.278 142 G C 0.279 175.236 174.900 0.095 0.000 1.349 142 G CA -0.668 44.506 45.100 0.124 0.000 1.037 142 G HN -0.094 nan 8.290 nan 0.000 0.508 143 N N -0.320 118.425 118.700 0.075 0.000 2.353 143 N HA -0.015 4.728 4.740 0.004 0.000 0.248 143 N C 1.337 176.879 175.510 0.053 0.000 1.240 143 N CA 0.063 53.150 53.050 0.061 0.000 0.862 143 N CB 1.345 39.863 38.487 0.052 0.000 1.086 143 N HN 0.307 nan 8.380 nan 0.000 0.453 144 L N 0.773 122.023 121.223 0.045 0.000 2.446 144 L HA 0.024 4.366 4.340 0.004 0.000 0.219 144 L C 0.416 177.306 176.870 0.033 0.000 1.116 144 L CA 0.657 55.518 54.840 0.035 0.000 0.844 144 L CB -0.172 41.905 42.059 0.030 0.000 0.970 144 L HN 0.562 nan 8.230 nan 0.000 0.457 145 K N -1.521 118.900 120.400 0.034 0.000 2.556 145 K HA 0.370 4.692 4.320 0.004 0.000 0.274 145 K C -0.943 175.677 176.600 0.032 0.000 0.966 145 K CA -0.754 55.552 56.287 0.031 0.000 0.865 145 K CB 1.084 33.599 32.500 0.026 0.000 1.444 145 K HN -0.200 nan 8.250 nan 0.000 0.433 146 E N 1.266 121.484 120.200 0.030 0.000 2.414 146 E HA 0.072 4.424 4.350 0.004 0.000 0.263 146 E C -0.285 176.331 176.600 0.027 0.000 1.000 146 E CA 0.415 56.834 56.400 0.030 0.000 0.914 146 E CB 0.686 30.402 29.700 0.027 0.000 0.948 146 E HN 0.701 nan 8.360 nan 0.000 0.444 152 P HA 0.390 nan 4.420 nan 0.000 0.285 152 P C -0.171 177.266 177.300 0.229 0.000 1.269 152 P CA -0.376 62.795 63.100 0.119 0.000 0.844 152 P CB 1.324 33.041 31.700 0.027 0.000 1.094 153 S N -0.550 115.256 115.700 0.177 0.000 2.503 153 S HA 0.131 4.603 4.470 0.004 0.000 0.217 153 S C 0.991 175.791 174.600 0.334 0.000 0.999 153 S CA -0.008 58.331 58.200 0.230 0.000 0.914 153 S CB -0.185 63.088 63.200 0.123 0.000 0.782 153 S HN 0.559 nan 8.310 nan 0.000 0.520 154 V N -0.609 119.384 119.914 0.131 0.000 2.962 154 V HA 0.692 4.815 4.120 0.004 0.000 0.313 154 V C -0.539 175.122 176.094 -0.721 0.000 1.099 154 V CA -1.617 60.616 62.300 -0.111 0.000 0.971 154 V CB 1.389 33.144 31.823 -0.113 0.000 1.028 154 V HN 0.087 nan 8.190 nan 0.000 0.430 155 L N 3.263 123.795 121.223 -1.152 0.000 2.540 155 L HA 0.299 4.642 4.340 0.004 0.000 0.276 155 L C 0.268 176.769 176.870 -0.615 0.000 1.212 155 L CA 1.146 55.209 54.840 -1.294 0.000 0.893 155 L CB 0.044 41.695 42.059 -0.679 0.000 1.138 155 L HN 0.859 nan 8.230 nan 0.000 0.491 156 Q N 3.785 123.281 119.800 -0.507 0.000 2.215 156 Q HA 0.634 4.976 4.340 0.004 0.000 0.256 156 Q C -1.077 174.819 176.000 -0.173 0.000 0.972 156 Q CA -0.552 55.099 55.803 -0.254 0.000 0.889 156 Q CB 2.354 30.991 28.738 -0.167 0.000 1.281 156 Q HN 0.592 nan 8.270 nan 0.000 0.456 157 V N 0.680 120.532 119.914 -0.103 0.000 2.971 157 V HA 0.756 4.878 4.120 0.004 0.000 0.309 157 V C -1.686 174.400 176.094 -0.013 0.000 1.130 157 V CA -0.655 61.609 62.300 -0.060 0.000 0.964 157 V CB 2.477 34.254 31.823 -0.077 0.000 1.029 157 V HN 0.522 nan 8.190 nan 0.000 0.427 158 V N 5.716 125.638 119.914 0.015 0.000 2.924 158 V HA 0.625 4.748 4.120 0.004 0.000 0.300 158 V C -1.361 174.761 176.094 0.047 0.000 1.227 158 V CA -0.673 61.659 62.300 0.053 0.000 0.954 158 V CB 2.611 34.487 31.823 0.088 0.000 1.055 158 V HN 0.999 nan 8.190 nan 0.000 0.429 159 N N 5.948 124.690 118.700 0.070 0.000 2.456 159 N HA 0.757 5.500 4.740 0.004 0.000 0.288 159 N C -1.126 174.414 175.510 0.050 0.000 1.059 159 N CA -0.188 52.881 53.050 0.032 0.000 0.946 159 N CB 1.945 40.465 38.487 0.056 0.000 1.150 159 N HN 0.603 nan 8.380 nan 0.000 0.479 160 L N 2.004 123.207 121.223 -0.034 0.000 2.445 160 L HA 0.541 4.883 4.340 0.004 0.000 0.262 160 L C -2.471 174.339 176.870 -0.101 0.000 0.974 160 L CA -1.878 52.878 54.840 -0.140 0.000 0.822 160 L CB 3.183 45.257 42.059 0.024 0.000 1.339 160 L HN 0.277 nan 8.230 nan 0.000 0.409 161 P HA 0.275 nan 4.420 nan 0.000 0.284 161 P C -0.618 176.634 177.300 -0.080 0.000 1.253 161 P CA -0.260 62.760 63.100 -0.133 0.000 0.800 161 P CB 1.270 32.851 31.700 -0.198 0.000 0.961 162 I N 2.183 122.723 120.570 -0.051 0.000 2.529 162 I HA 0.102 4.274 4.170 0.004 0.000 0.284 162 I C 0.562 176.569 176.117 -0.184 0.000 1.082 162 I CA -0.385 60.828 61.300 -0.145 0.000 1.406 162 I CB 0.770 38.626 38.000 -0.240 0.000 1.405 162 I HN 0.050 nan 8.210 nan 0.000 0.548 163 V N 5.567 125.341 119.914 -0.234 0.000 2.472 163 V HA 0.168 4.291 4.120 0.004 0.000 0.290 163 V C -0.138 175.815 176.094 -0.235 0.000 1.037 163 V CA -0.902 61.218 62.300 -0.301 0.000 0.908 163 V CB 1.574 33.054 31.823 -0.572 0.000 0.985 163 V HN 0.669 nan 8.190 nan 0.000 0.454 164 E N 2.792 122.876 120.200 -0.194 0.000 2.481 164 E HA 0.031 4.383 4.350 0.004 0.000 0.263 164 E C 1.112 177.649 176.600 -0.104 0.000 0.992 164 E CA 0.090 56.411 56.400 -0.132 0.000 0.938 164 E CB 0.337 29.975 29.700 -0.103 0.000 0.933 164 E HN 0.528 nan 8.360 nan 0.000 0.453 165 R N 3.838 124.307 120.500 -0.050 0.000 2.112 165 R HA -0.171 4.171 4.340 0.004 0.000 0.242 165 R C -0.828 175.484 176.300 0.019 0.000 1.137 165 R CA 1.812 57.916 56.100 0.006 0.000 0.944 165 R CB -1.084 29.236 30.300 0.035 0.000 0.857 165 R HN 0.453 nan 8.270 nan 0.000 0.435 166 P HA -0.153 nan 4.420 nan 0.000 0.216 166 P C 1.280 178.595 177.300 0.025 0.000 1.150 166 P CA 1.237 64.349 63.100 0.020 0.000 0.843 166 P CB 0.050 31.753 31.700 0.006 0.000 0.787 167 V N -1.089 118.815 119.914 -0.016 0.000 2.379 167 V HA -0.234 3.888 4.120 0.004 0.000 0.245 167 V C 2.517 178.616 176.094 0.009 0.000 1.044 167 V CA 1.778 64.065 62.300 -0.022 0.000 1.036 167 V CB -1.396 30.352 31.823 -0.125 0.000 0.664 167 V HN 0.208 nan 8.190 nan 0.000 0.453 168 c N -0.016 118.564 118.600 -0.033 0.000 2.413 168 c HA -0.191 4.381 4.570 0.004 0.000 0.277 168 c C 2.800 177.069 174.090 0.298 0.000 1.228 168 c CA 1.545 57.931 56.329 0.094 0.000 1.731 168 c CB -0.875 41.666 42.510 0.052 0.000 2.042 168 c HN 0.592 nan 8.230 nan 0.000 0.468 169 K N 0.868 121.396 120.400 0.215 0.000 2.103 169 K HA -0.170 4.152 4.320 0.004 0.000 0.207 169 K C 1.213 177.913 176.600 0.166 0.000 1.048 169 K CA 1.924 58.328 56.287 0.196 0.000 0.930 169 K CB -0.223 32.354 32.500 0.130 0.000 0.716 169 K HN 0.391 nan 8.250 nan 0.000 0.444 170 D N -0.489 119.997 120.400 0.143 0.000 2.348 170 D HA -0.079 4.564 4.640 0.004 0.000 0.216 170 D C 1.514 177.911 176.300 0.161 0.000 0.970 170 D CA 1.081 55.157 54.000 0.126 0.000 0.889 170 D CB 0.135 40.996 40.800 0.101 0.000 0.912 170 D HN 0.321 nan 8.370 nan 0.000 0.524 171 S N -1.781 114.059 115.700 0.234 0.000 2.558 171 S HA 0.081 4.554 4.470 0.004 0.000 0.217 171 S C 0.901 175.641 174.600 0.234 0.000 0.975 171 S CA -0.066 58.294 58.200 0.266 0.000 0.912 171 S CB 0.374 63.833 63.200 0.432 0.000 0.776 171 S HN 0.095 nan 8.310 nan 0.000 0.526 172 T N -0.190 114.493 114.554 0.215 0.000 2.821 172 T HA 0.482 4.834 4.350 0.004 0.000 0.306 172 T C -0.378 174.382 174.700 0.099 0.000 1.313 172 T CA -0.768 61.433 62.100 0.169 0.000 1.012 172 T CB 1.349 70.356 68.868 0.233 0.000 1.298 172 T HN -0.064 nan 8.240 nan 0.000 0.502 173 R N 1.413 121.942 120.500 0.048 0.000 2.312 173 R HA 0.353 4.696 4.340 0.004 0.000 0.205 173 R C 0.517 176.792 176.300 -0.041 0.000 0.904 173 R CA -0.004 56.100 56.100 0.007 0.000 1.052 173 R CB -0.513 29.783 30.300 -0.006 0.000 1.014 173 R HN 0.605 nan 8.270 nan 0.000 0.503 174 I N 1.958 122.482 120.570 -0.076 0.000 2.588 174 I HA 0.037 4.209 4.170 0.004 0.000 0.283 174 I C 1.074 177.103 176.117 -0.148 0.000 1.119 174 I CA -0.131 61.044 61.300 -0.208 0.000 1.419 174 I CB 0.484 38.197 38.000 -0.478 0.000 1.394 174 I HN -0.211 nan 8.210 nan 0.000 0.562 175 R N 6.407 126.809 120.500 -0.163 0.000 2.370 175 R HA 0.225 4.567 4.340 0.004 0.000 0.309 175 R C -0.642 175.624 176.300 -0.056 0.000 1.059 175 R CA -0.430 55.617 56.100 -0.089 0.000 0.981 175 R CB 0.292 30.535 30.300 -0.095 0.000 0.972 175 R HN 0.435 nan 8.270 nan 0.000 0.437 176 I N 3.906 124.500 120.570 0.040 0.000 2.440 176 I HA 0.204 4.376 4.170 0.004 0.000 0.294 176 I C 0.936 177.119 176.117 0.109 0.000 0.995 176 I CA -0.208 61.174 61.300 0.137 0.000 1.306 176 I CB 1.226 39.366 38.000 0.232 0.000 1.407 176 I HN 0.690 nan 8.210 nan 0.000 0.501 177 T N -0.324 114.309 114.554 0.133 0.000 2.926 177 T HA 0.359 4.711 4.350 0.004 0.000 0.289 177 T C 0.471 175.240 174.700 0.115 0.000 1.054 177 T CA -0.700 61.453 62.100 0.088 0.000 1.015 177 T CB 1.952 70.850 68.868 0.050 0.000 1.167 177 T HN 0.471 nan 8.240 nan 0.000 0.526 178 D N 0.655 121.096 120.400 0.069 0.000 2.392 178 D HA -0.027 4.615 4.640 0.004 0.000 0.228 178 D C 0.688 177.021 176.300 0.055 0.000 1.003 178 D CA 0.447 54.482 54.000 0.058 0.000 0.917 178 D CB -0.034 40.769 40.800 0.004 0.000 0.890 178 D HN 0.440 nan 8.370 nan 0.000 0.532 179 N N 0.038 118.792 118.700 0.090 0.000 2.268 179 N HA 0.119 4.862 4.740 0.004 0.000 0.204 179 N C 0.194 175.846 175.510 0.237 0.000 1.124 179 N CA 0.185 53.305 53.050 0.117 0.000 0.838 179 N CB 0.770 39.285 38.487 0.047 0.000 0.994 179 N HN 0.254 nan 8.380 nan 0.000 0.489 180 M N 0.099 119.868 119.600 0.283 0.000 2.593 180 M HA 0.482 4.965 4.480 0.004 0.000 0.290 180 M C -1.264 175.251 176.300 0.358 0.000 1.244 180 M CA -1.047 54.426 55.300 0.288 0.000 0.857 180 M CB 2.600 35.416 32.600 0.360 0.000 1.738 180 M HN -0.066 nan 8.290 nan 0.000 0.461 181 F N -0.136 119.899 119.950 0.142 0.000 2.662 181 F HA 0.904 5.433 4.527 0.004 0.000 0.312 181 F C -1.095 174.570 175.800 -0.224 0.000 1.113 181 F CA -1.529 56.453 58.000 -0.030 0.000 0.951 181 F CB 0.845 39.772 39.000 -0.122 0.000 1.344 181 F HN 0.872 nan 8.300 nan 0.000 0.462 182 c N 1.714 120.219 118.600 -0.159 0.000 2.779 182 c HA 1.037 5.609 4.570 0.004 0.000 0.314 182 c C -0.614 173.356 174.090 -0.200 0.000 1.231 182 c CA -0.041 55.961 56.329 -0.545 0.000 1.652 182 c CB 0.811 42.527 42.510 -1.324 0.000 2.198 182 c HN 1.658 nan 8.230 nan 0.000 0.483 183 A N 1.347 124.100 122.820 -0.113 0.000 2.520 183 A HA 0.728 5.050 4.320 0.004 0.000 0.298 183 A C -1.594 176.057 177.584 0.111 0.000 1.051 183 A CA -0.453 51.560 52.037 -0.040 0.000 0.690 183 A CB 0.639 19.600 19.000 -0.066 0.000 1.281 183 A HN 0.908 nan 8.150 nan 0.000 0.402 184 Y N 1.309 121.742 120.300 0.222 0.000 2.336 184 Y HA 0.234 4.786 4.550 0.004 0.000 0.331 184 Y C 1.569 177.623 175.900 0.257 0.000 1.211 184 Y CA 0.314 58.527 58.100 0.189 0.000 1.346 184 Y CB 1.066 39.591 38.460 0.108 0.000 1.271 184 Y HN 0.763 nan 8.280 nan 0.000 0.538 185 K N 1.587 122.231 120.400 0.406 0.000 2.366 185 K HA -0.039 4.283 4.320 0.004 0.000 0.198 185 K C 0.206 176.927 176.600 0.201 0.000 1.044 185 K CA 0.294 56.782 56.287 0.335 0.000 0.973 185 K CB -0.038 32.611 32.500 0.247 0.000 0.767 185 K HN 0.631 nan 8.250 nan 0.000 0.475 186 K N 0.798 120.946 120.400 -0.420 0.000 2.315 186 K HA -0.267 4.055 4.320 0.004 0.000 0.278 186 K C -0.001 176.348 176.600 -0.418 0.000 1.367 186 K CA 1.178 57.097 56.287 -0.614 0.000 1.203 186 K CB -0.072 31.685 32.500 -1.238 0.000 0.726 186 K HN 0.198 nan 8.250 nan 0.000 0.477 187 R N -0.723 119.683 120.500 -0.157 0.000 3.045 187 R HA 0.757 5.099 4.340 0.004 0.000 0.245 187 R C -0.414 176.036 176.300 0.249 0.000 1.333 187 R CA -0.700 55.465 56.100 0.109 0.000 1.036 187 R CB 2.010 32.338 30.300 0.046 0.000 1.340 187 R HN 0.850 nan 8.270 nan 0.000 0.488 188 G N 0.818 109.738 108.800 0.199 0.000 2.535 188 G HA2 0.246 4.209 3.960 0.004 0.000 0.662 188 G HA3 0.246 4.209 3.960 0.004 0.000 0.662 188 G C -1.996 173.005 174.900 0.168 0.000 1.417 188 G CA -0.608 44.602 45.100 0.183 0.000 0.866 188 G HN 0.585 nan 8.290 nan 0.000 0.647 189 D N -0.485 119.996 120.400 0.136 0.000 2.742 189 D HA 0.749 5.391 4.640 0.004 0.000 0.262 189 D C 0.255 176.631 176.300 0.126 0.000 1.240 189 D CA 0.683 54.765 54.000 0.137 0.000 0.752 189 D CB 1.549 42.405 40.800 0.093 0.000 1.290 189 D HN 1.263 nan 8.370 nan 0.000 0.420 190 A N 0.262 123.165 122.820 0.139 0.000 2.257 190 A HA 0.759 5.081 4.320 0.004 0.000 0.289 190 A C -0.278 177.351 177.584 0.075 0.000 1.095 190 A CA -0.233 51.874 52.037 0.118 0.000 0.836 190 A CB 0.819 19.898 19.000 0.131 0.000 1.111 190 A HN 0.697 nan 8.150 nan 0.000 0.497 191 c N -0.648 117.997 118.600 0.075 0.000 3.285 191 c HA 0.484 5.057 4.570 0.004 0.000 0.325 191 c C -0.286 173.851 174.090 0.078 0.000 1.304 191 c CA -0.601 55.768 56.329 0.068 0.000 1.319 191 c CB 1.063 43.610 42.510 0.062 0.000 1.640 191 c HN 1.025 nan 8.230 nan 0.000 0.477 192 E N 2.466 122.713 120.200 0.079 0.000 2.452 192 E HA 0.137 4.489 4.350 0.004 0.000 0.261 192 E C -2.062 174.583 176.600 0.076 0.000 0.987 192 E CA -0.634 55.819 56.400 0.088 0.000 0.926 192 E CB 0.824 30.573 29.700 0.081 0.000 0.934 192 E HN 0.382 nan 8.360 nan 0.000 0.452 193 P HA 0.204 nan 4.420 nan 0.000 0.215 193 P C -0.830 176.524 177.300 0.090 0.000 1.872 193 P CA -0.270 62.877 63.100 0.079 0.000 0.996 193 P CB 0.425 32.149 31.700 0.041 0.000 1.772 194 D N -0.844 119.619 120.400 0.105 0.000 2.371 194 D HA -0.015 4.628 4.640 0.004 0.000 0.221 194 D C 0.455 176.822 176.300 0.113 0.000 0.986 194 D CA 0.649 54.720 54.000 0.118 0.000 0.899 194 D CB 0.009 40.880 40.800 0.118 0.000 0.902 194 D HN 0.130 nan 8.370 nan 0.000 0.530 195 S N -0.804 114.958 115.700 0.104 0.000 2.558 195 S HA 0.264 4.736 4.470 0.004 0.000 0.291 195 S C 1.588 176.199 174.600 0.018 0.000 1.306 195 S CA 0.822 59.069 58.200 0.078 0.000 1.056 195 S CB 0.995 64.247 63.200 0.088 0.000 0.836 195 S HN 0.478 nan 8.310 nan 0.000 0.504 196 G N 2.041 110.858 108.800 0.028 0.000 2.268 196 G HA2 -0.192 3.771 3.960 0.004 0.000 0.240 196 G HA3 -0.192 3.771 3.960 0.004 0.000 0.240 196 G C 0.434 175.408 174.900 0.123 0.000 1.010 196 G CA -0.040 45.087 45.100 0.045 0.000 0.618 196 G HN 1.149 nan 8.290 nan 0.000 0.516 197 G N 1.361 110.252 108.800 0.151 0.000 2.594 197 G HA2 0.547 4.509 3.960 0.004 0.000 0.243 197 G HA3 0.547 4.509 3.960 0.004 0.000 0.243 197 G C -1.802 173.243 174.900 0.241 0.000 1.229 197 G CA -0.037 45.181 45.100 0.197 0.000 0.843 197 G HN 0.403 nan 8.290 nan 0.000 0.578 198 P HA 0.293 nan 4.420 nan 0.000 0.286 198 P C -1.392 176.088 177.300 0.300 0.000 1.261 198 P CA -0.526 62.735 63.100 0.268 0.000 0.821 198 P CB 1.516 33.352 31.700 0.226 0.000 1.013 199 F N 4.506 124.553 119.950 0.161 0.000 2.382 199 F HA 0.378 4.908 4.527 0.004 0.000 0.361 199 F C -0.594 175.274 175.800 0.114 0.000 1.109 199 F CA -0.711 57.339 58.000 0.082 0.000 1.031 199 F CB 0.751 39.694 39.000 -0.096 0.000 1.234 199 F HN 0.156 nan 8.300 nan 0.000 0.445 200 V N 4.217 124.084 119.914 -0.077 0.000 2.881 200 V HA 0.708 4.831 4.120 0.004 0.000 0.316 200 V C -0.606 175.525 176.094 0.063 0.000 1.070 200 V CA -0.913 61.440 62.300 0.088 0.000 0.976 200 V CB 2.028 33.973 31.823 0.203 0.000 1.038 200 V HN 0.803 nan 8.190 nan 0.000 0.446 201 M N 2.590 122.293 119.600 0.171 0.000 2.446 201 M HA 0.521 5.003 4.480 0.004 0.000 0.294 201 M C -0.881 175.354 176.300 -0.109 0.000 1.158 201 M CA -0.550 54.766 55.300 0.027 0.000 0.899 201 M CB 2.678 35.277 32.600 -0.003 0.000 1.687 201 M HN 0.809 nan 8.290 nan 0.000 0.455 202 K N 1.392 121.470 120.400 -0.536 0.000 2.234 202 K HA 0.372 4.695 4.320 0.004 0.000 0.277 202 K C 0.258 176.593 176.600 -0.442 0.000 1.038 202 K CA -0.177 55.564 56.287 -0.909 0.000 0.888 202 K CB 1.494 33.028 32.500 -1.609 0.000 1.091 202 K HN 0.756 nan 8.250 nan 0.000 0.467 203 S N 3.769 119.324 115.700 -0.241 0.000 2.215 203 S HA -0.129 4.343 4.470 0.004 0.000 0.153 203 S C 0.752 175.240 174.600 -0.186 0.000 1.352 203 S CA 1.075 59.182 58.200 -0.156 0.000 2.310 203 S CB -0.498 62.693 63.200 -0.015 0.000 0.348 203 S HN 1.024 nan 8.310 nan 0.000 0.354 204 N N 0.748 119.437 118.700 -0.017 0.000 2.231 204 N HA -0.391 4.352 4.740 0.004 0.000 0.232 204 N C 0.237 175.740 175.510 -0.013 0.000 1.357 204 N CA 1.191 54.243 53.050 0.003 0.000 0.795 204 N CB -1.560 36.954 38.487 0.046 0.000 1.266 204 N HN 0.699 nan 8.380 nan 0.000 0.616 205 N N -0.926 117.742 118.700 -0.054 0.000 2.753 205 N HA -0.183 4.560 4.740 0.004 0.000 0.251 205 N C -0.932 174.515 175.510 -0.106 0.000 1.097 205 N CA 1.355 54.348 53.050 -0.095 0.000 0.786 205 N CB -0.586 37.872 38.487 -0.048 0.000 1.137 205 N HN 0.570 nan 8.380 nan 0.000 0.566 206 R N -0.828 119.625 120.500 -0.078 0.000 2.486 206 R HA 0.375 4.717 4.340 0.004 0.000 0.286 206 R C -0.515 175.666 176.300 -0.199 0.000 0.999 206 R CA -0.533 55.502 56.100 -0.107 0.000 0.993 206 R CB 0.618 30.807 30.300 -0.185 0.000 1.084 206 R HN 0.114 nan 8.270 nan 0.000 0.487 207 W N 1.950 123.115 121.300 -0.225 0.000 2.316 207 W HA 0.267 4.930 4.660 0.004 0.000 0.311 207 W C -0.484 175.718 176.519 -0.528 0.000 1.217 207 W CA 0.032 57.226 57.345 -0.252 0.000 1.199 207 W CB 0.510 29.816 29.460 -0.256 0.000 1.202 207 W HN 0.400 nan 8.180 nan 0.000 0.528 208 Y N 1.276 121.559 120.300 -0.028 0.000 2.393 208 Y HA 0.234 4.787 4.550 0.004 0.000 0.341 208 Y C 0.183 176.061 175.900 -0.037 0.000 0.988 208 Y CA -1.372 56.686 58.100 -0.070 0.000 1.078 208 Y CB 1.765 40.194 38.460 -0.051 0.000 1.203 208 Y HN 0.301 nan 8.280 nan 0.000 0.453 209 Q N 3.343 123.195 119.800 0.088 0.000 2.337 209 Q HA 0.211 4.554 4.340 0.004 0.000 0.255 209 Q C 0.014 176.149 176.000 0.225 0.000 0.997 209 Q CA -0.366 55.512 55.803 0.124 0.000 0.925 209 Q CB 0.654 29.432 28.738 0.066 0.000 1.212 209 Q HN 0.763 nan 8.270 nan 0.000 0.436 210 M N 1.912 121.684 119.600 0.287 0.000 2.486 210 M HA 0.278 4.761 4.480 0.004 0.000 0.264 210 M C 0.727 177.256 176.300 0.383 0.000 1.125 210 M CA 0.546 56.004 55.300 0.263 0.000 1.144 210 M CB 0.160 32.862 32.600 0.169 0.000 1.353 210 M HN 0.577 nan 8.290 nan 0.000 0.466 211 G N 0.137 109.215 108.800 0.464 0.000 2.727 211 G HA2 0.750 4.713 3.960 0.004 0.000 0.289 211 G HA3 0.750 4.713 3.960 0.004 0.000 0.289 211 G C -1.506 173.590 174.900 0.328 0.000 1.418 211 G CA -0.595 44.719 45.100 0.356 0.000 0.818 211 G HN 0.126 nan 8.290 nan 0.000 0.486 212 I N 0.401 121.131 120.570 0.268 0.000 2.533 212 I HA 0.261 4.433 4.170 0.004 0.000 0.290 212 I C -0.101 176.151 176.117 0.226 0.000 1.056 212 I CA -1.053 60.401 61.300 0.256 0.000 1.057 212 I CB 2.426 40.533 38.000 0.179 0.000 1.240 212 I HN 0.154 nan 8.210 nan 0.000 0.423 213 V N 4.856 124.907 119.914 0.228 0.000 2.475 213 V HA -0.053 4.069 4.120 0.004 0.000 0.292 213 V C 0.914 177.008 176.094 -0.001 0.000 1.003 213 V CA 0.862 63.158 62.300 -0.007 0.000 1.120 213 V CB 0.736 32.611 31.823 0.087 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.201 120.832 115.700 -0.115 0.000 2.979 214 S HA 0.319 4.792 4.470 0.004 0.000 0.243 214 S C 0.028 174.804 174.600 0.293 0.000 1.036 214 S CA 0.005 58.310 58.200 0.176 0.000 0.846 214 S CB 0.498 63.820 63.200 0.203 0.000 0.806 214 S HN 0.875 nan 8.310 nan 0.000 0.568 215 W N -0.281 120.990 121.300 -0.047 0.000 2.959 215 W HA 0.641 5.304 4.660 0.005 0.000 0.358 215 W C -0.514 176.019 176.519 0.022 0.000 1.228 215 W CA -0.561 56.759 57.345 -0.041 0.000 1.183 215 W CB 0.341 29.748 29.460 -0.089 0.000 1.467 215 W HN 0.503 nan 8.180 nan 0.000 0.578 216 G N 0.270 109.284 108.800 0.357 0.000 2.466 216 G HA2 0.450 4.413 3.960 0.004 0.000 0.291 216 G HA3 0.450 4.413 3.960 0.004 0.000 0.291 216 G C -2.085 172.979 174.900 0.275 0.000 1.460 216 G CA -0.862 44.380 45.100 0.236 0.000 0.791 216 G HN 0.509 nan 8.290 nan 0.000 0.505 220 c N 0.699 119.321 118.600 0.037 0.000 3.246 220 c HA 0.778 5.351 4.570 0.004 0.000 0.204 220 c C 0.200 174.308 174.090 0.029 0.000 1.879 220 c CA -0.512 55.839 56.329 0.037 0.000 1.318 220 c CB -1.403 41.134 42.510 0.044 0.000 2.288 220 c HN 0.618 nan 8.230 nan 0.000 0.530 221 R N 0.242 120.729 120.500 -0.022 0.000 3.197 221 R HA 0.134 4.476 4.340 0.004 0.000 0.261 221 R C -2.143 174.113 176.300 -0.075 0.000 1.015 221 R CA -0.732 55.349 56.100 -0.032 0.000 0.949 221 R CB 0.640 30.927 30.300 -0.021 0.000 1.256 221 R HN 0.170 nan 8.270 nan 0.000 0.514 222 D N 0.551 120.919 120.400 -0.053 0.000 2.455 222 D HA 0.235 4.877 4.640 0.004 0.000 0.241 222 D C 1.414 177.651 176.300 -0.104 0.000 1.138 222 D CA 2.074 56.035 54.000 -0.065 0.000 0.877 222 D CB 0.960 41.747 40.800 -0.022 0.000 1.187 222 D HN 0.763 nan 8.370 nan 0.000 0.451 223 G N 1.904 110.602 108.800 -0.170 0.000 2.179 223 G HA2 -0.289 3.673 3.960 0.004 0.000 0.260 223 G HA3 -0.289 3.673 3.960 0.004 0.000 0.260 223 G C 0.366 175.067 174.900 -0.332 0.000 0.977 223 G CA 0.353 45.355 45.100 -0.162 0.000 0.641 223 G HN 0.499 nan 8.290 nan 0.000 0.533 224 K N -0.828 119.278 120.400 -0.490 0.000 2.238 224 K HA 0.752 5.074 4.320 0.004 0.000 0.239 224 K C -0.998 175.113 176.600 -0.815 0.000 0.987 224 K CA -0.818 55.225 56.287 -0.407 0.000 0.857 224 K CB 1.618 34.054 32.500 -0.108 0.000 1.154 224 K HN 0.152 nan 8.250 nan 0.000 0.439 225 Y N -1.287 119.028 120.300 0.025 0.000 2.581 225 Y HA 0.387 4.939 4.550 0.004 0.000 0.345 225 Y C 0.446 176.223 175.900 -0.205 0.000 1.036 225 Y CA -1.126 56.910 58.100 -0.108 0.000 1.042 225 Y CB 1.843 40.162 38.460 -0.234 0.000 1.289 225 Y HN 0.715 nan 8.280 nan 0.000 0.471 226 G N 0.853 109.615 108.800 -0.063 0.000 2.415 226 G HA2 0.474 4.437 3.960 0.004 0.000 0.269 226 G HA3 0.474 4.437 3.960 0.004 0.000 0.269 226 G C -1.483 173.032 174.900 -0.643 0.000 1.209 226 G CA -0.147 44.810 45.100 -0.240 0.000 0.835 226 G HN 0.307 nan 8.290 nan 0.000 0.534 227 F N 0.359 119.759 119.950 -0.916 0.000 2.450 227 F HA 0.564 5.094 4.527 0.004 0.000 0.332 227 F C -0.405 174.706 175.800 -1.149 0.000 1.093 227 F CA -0.390 56.974 58.000 -1.060 0.000 1.003 227 F CB 2.024 39.904 39.000 -1.866 0.000 1.151 227 F HN 0.326 nan 8.300 nan 0.000 0.474 228 Y N -0.105 119.799 120.300 -0.659 0.000 2.462 228 Y HA 0.405 4.957 4.550 0.004 0.000 0.346 228 Y C 0.140 175.737 175.900 -0.505 0.000 0.976 228 Y CA -1.392 56.299 58.100 -0.682 0.000 1.044 228 Y CB 1.672 39.367 38.460 -1.275 0.000 1.230 228 Y HN 0.405 nan 8.280 nan 0.000 0.455 229 T N 2.597 117.120 114.554 -0.051 0.000 2.870 229 T HA -0.037 4.315 4.350 0.004 0.000 0.300 229 T C -0.177 174.613 174.700 0.150 0.000 0.989 229 T CA -0.089 62.063 62.100 0.086 0.000 1.139 229 T CB -0.144 68.804 68.868 0.133 0.000 0.920 229 T HN 0.468 nan 8.240 nan 0.000 0.537 230 H N 4.590 123.764 119.070 0.173 0.000 3.205 230 H HA 0.154 4.712 4.556 0.004 0.000 0.262 230 H C 1.062 176.556 175.328 0.276 0.000 1.333 230 H CA -0.538 55.715 56.048 0.341 0.000 1.499 230 H CB -0.171 29.786 29.762 0.326 0.000 1.609 230 H HN 0.396 nan 8.280 nan 0.000 0.498 231 V N 5.857 126.027 119.914 0.427 0.000 2.282 231 V HA -0.318 3.804 4.120 0.004 0.000 0.249 231 V C 2.228 178.567 176.094 0.409 0.000 1.057 231 V CA 2.057 64.578 62.300 0.368 0.000 1.032 231 V CB -0.925 31.084 31.823 0.309 0.000 0.645 231 V HN 0.595 nan 8.190 nan 0.000 0.447 232 F N 1.052 121.228 119.950 0.376 0.000 2.126 232 F HA -0.169 4.361 4.527 0.005 0.000 0.299 232 F C 2.578 178.513 175.800 0.225 0.000 1.096 232 F CA 1.696 59.871 58.000 0.290 0.000 1.255 232 F CB -0.378 38.793 39.000 0.286 0.000 0.997 232 F HN -0.046 nan 8.300 nan 0.000 0.479 233 R N 0.000 120.563 120.500 0.106 0.000 2.193 233 R HA -0.077 4.266 4.340 0.004 0.000 0.229 233 R C 1.537 177.781 176.300 -0.094 0.000 1.110 233 R CA 1.207 57.196 56.100 -0.186 0.000 0.988 233 R CB -0.379 29.758 30.300 -0.271 0.000 0.871 233 R HN 0.368 nan 8.270 nan 0.000 0.458 234 L N -0.363 120.888 121.223 0.046 0.000 2.769 234 L HA 0.144 4.487 4.340 0.004 0.000 0.240 234 L C 1.832 178.807 176.870 0.174 0.000 1.163 234 L CA -0.091 54.839 54.840 0.148 0.000 0.962 234 L CB 0.194 42.386 42.059 0.221 0.000 1.258 234 L HN -0.059 nan 8.230 nan 0.000 0.513 235 K N 0.643 121.054 120.400 0.019 0.000 2.147 235 K HA -0.156 4.167 4.320 0.004 0.000 0.205 235 K C 1.986 178.581 176.600 -0.008 0.000 1.049 235 K CA 1.078 57.372 56.287 0.010 0.000 0.936 235 K CB 0.274 32.733 32.500 -0.068 0.000 0.722 235 K HN 0.052 nan 8.250 nan 0.000 0.446 236 K N -0.238 120.148 120.400 -0.022 0.000 2.097 236 K HA -0.196 4.126 4.320 0.004 0.000 0.206 236 K C 1.736 178.350 176.600 0.024 0.000 1.049 236 K CA 1.388 57.668 56.287 -0.012 0.000 0.933 236 K CB -0.464 32.032 32.500 -0.006 0.000 0.717 236 K HN 0.400 nan 8.250 nan 0.000 0.442 237 W N 1.808 123.073 121.300 -0.058 0.000 2.388 237 W HA -0.052 4.610 4.660 0.003 0.000 0.294 237 W C 1.709 178.152 176.519 -0.127 0.000 1.212 237 W CA 0.932 58.224 57.345 -0.089 0.000 1.271 237 W CB -0.257 29.169 29.460 -0.056 0.000 1.126 237 W HN -0.089 nan 8.180 nan 0.000 0.535 238 I N 0.631 121.087 120.570 -0.190 0.000 2.163 238 I HA -0.380 3.793 4.170 0.004 0.000 0.243 238 I C 2.592 178.401 176.117 -0.513 0.000 1.085 238 I CA 1.688 62.716 61.300 -0.452 0.000 1.347 238 I CB -0.830 37.090 38.000 -0.134 0.000 1.044 238 I HN 0.109 nan 8.210 nan 0.000 0.408 239 Q N 0.802 120.417 119.800 -0.307 0.000 2.030 239 Q HA -0.243 4.100 4.340 0.004 0.000 0.204 239 Q C 2.293 178.095 176.000 -0.331 0.000 0.986 239 Q CA 1.608 57.245 55.803 -0.277 0.000 0.843 239 Q CB -0.133 28.511 28.738 -0.156 0.000 0.904 239 Q HN 0.456 nan 8.270 nan 0.000 0.420 240 K N -0.031 120.176 120.400 -0.322 0.000 2.044 240 K HA -0.175 4.148 4.320 0.004 0.000 0.210 240 K C 2.118 178.471 176.600 -0.412 0.000 1.049 240 K CA 1.608 57.718 56.287 -0.295 0.000 0.927 240 K CB -0.221 32.142 32.500 -0.229 0.000 0.713 240 K HN 0.054 nan 8.250 nan 0.000 0.443 241 V N 1.589 121.081 119.914 -0.704 0.000 2.307 241 V HA -0.234 3.888 4.120 0.004 0.000 0.245 241 V C 2.199 177.844 176.094 -0.750 0.000 1.045 241 V CA 1.645 63.435 62.300 -0.850 0.000 1.024 241 V CB -0.335 30.701 31.823 -1.312 0.000 0.651 241 V HN 0.277 nan 8.190 nan 0.000 0.449 242 I N -0.082 119.998 120.570 -0.816 0.000 2.286 242 I HA -0.159 4.013 4.170 0.004 0.000 0.245 242 I C 2.032 177.996 176.117 -0.255 0.000 1.104 242 I CA 1.408 62.256 61.300 -0.752 0.000 1.397 242 I CB -0.394 37.042 38.000 -0.941 0.000 1.072 242 I HN 0.316 nan 8.210 nan 0.000 0.417 243 D N 0.058 120.316 120.400 -0.236 0.000 2.317 243 D HA -0.130 4.512 4.640 0.004 0.000 0.211 243 D C 1.902 178.157 176.300 -0.074 0.000 0.966 243 D CA 0.658 54.590 54.000 -0.114 0.000 0.876 243 D CB 0.173 40.905 40.800 -0.114 0.000 0.927 243 D HN 0.346 nan 8.370 nan 0.000 0.519 244 Q N 0.051 119.792 119.800 -0.099 0.000 1.896 244 Q HA -0.042 4.301 4.340 0.004 0.000 0.205 244 Q C 0.852 176.879 176.000 0.044 0.000 0.978 244 Q CA 0.400 56.178 55.803 -0.042 0.000 0.850 244 Q CB -0.284 28.410 28.738 -0.074 0.000 0.908 244 Q HN 0.174 nan 8.270 nan 0.000 0.431 245 F N 0.000 119.918 119.950 -0.054 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.038 58.000 0.063 0.000 1.383 245 F CB 0.000 39.100 39.000 0.167 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574