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 3cfb_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScTASGITFS RYIMSWVRQI PEKRLEWVAS DATA SEQUENCE ISSGGITYYP DSVKGRFTIS RDNVRNILYL QLRSEDTALY YcARGQGRXX DATA SEQUENCE PYWGQGTLVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcSV AHPASSTTVD KKLXXEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.531 176.600 -0.116 0.000 1.382 1 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 1 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 2 V N 1.604 121.428 119.914 -0.150 0.000 2.524 2 V HA 0.712 4.832 4.120 0.000 0.000 0.297 2 V C -0.782 175.135 176.094 -0.294 0.000 1.035 2 V CA -0.439 61.688 62.300 -0.289 0.000 0.867 2 V CB 1.297 32.847 31.823 -0.456 0.000 1.004 2 V HN 0.846 nan 8.190 nan 0.000 0.426 3 K N 4.697 124.940 120.400 -0.262 0.000 2.587 3 K HA 0.787 5.107 4.320 0.000 0.000 0.276 3 K C -2.228 174.304 176.600 -0.113 0.000 0.956 3 K CA -0.963 55.226 56.287 -0.163 0.000 0.857 3 K CB 2.185 34.636 32.500 -0.082 0.000 1.431 3 K HN 0.443 nan 8.250 nan 0.000 0.420 4 L N 1.745 122.946 121.223 -0.037 0.000 2.334 4 L HA 0.681 5.021 4.340 0.000 0.000 0.276 4 L C -1.040 175.864 176.870 0.057 0.000 1.014 4 L CA -1.371 53.492 54.840 0.038 0.000 0.815 4 L CB 2.214 44.317 42.059 0.072 0.000 1.268 4 L HN 0.446 nan 8.230 nan 0.000 0.428 5 V N 1.848 121.803 119.914 0.067 0.000 2.482 5 V HA 0.293 4.413 4.120 0.000 0.000 0.295 5 V C -0.585 175.561 176.094 0.086 0.000 1.026 5 V CA -0.765 61.577 62.300 0.069 0.000 0.856 5 V CB 1.786 33.637 31.823 0.047 0.000 1.001 5 V HN 0.673 nan 8.190 nan 0.000 0.424 6 E N 2.557 122.819 120.200 0.104 0.000 2.319 6 E HA 0.734 5.084 4.350 0.000 0.000 0.268 6 E C 0.045 176.720 176.600 0.124 0.000 1.050 6 E CA -0.182 56.314 56.400 0.160 0.000 0.878 6 E CB 1.546 31.380 29.700 0.223 0.000 1.066 6 E HN 0.852 nan 8.360 nan 0.000 0.406 7 S N -0.219 115.564 115.700 0.137 0.000 2.638 7 S HA 0.761 5.231 4.470 0.000 0.000 0.274 7 S C 0.559 175.191 174.600 0.052 0.000 1.157 7 S CA -0.353 57.892 58.200 0.076 0.000 0.826 7 S CB 1.678 64.915 63.200 0.061 0.000 1.139 7 S HN 0.936 nan 8.310 nan 0.000 0.474 8 G N -0.401 108.404 108.800 0.009 0.000 2.231 8 G HA2 0.057 4.018 3.960 0.000 0.000 0.206 8 G HA3 0.057 4.018 3.960 0.000 0.000 0.206 8 G C 0.666 175.525 174.900 -0.068 0.000 0.996 8 G CA 0.071 45.154 45.100 -0.028 0.000 0.645 8 G HN 1.531 nan 8.290 nan 0.000 0.498 9 G N -0.161 108.603 108.800 -0.060 0.000 2.636 9 G HA2 0.716 4.676 3.960 0.000 0.000 0.246 9 G HA3 0.716 4.676 3.960 0.000 0.000 0.246 9 G C 0.637 175.499 174.900 -0.064 0.000 1.216 9 G CA 1.053 46.107 45.100 -0.078 0.000 0.854 9 G HN 1.723 nan 8.290 nan 0.000 0.572 10 G N -1.228 107.534 108.800 -0.063 0.000 2.344 10 G HA2 0.400 4.360 3.960 0.000 0.000 0.282 10 G HA3 0.400 4.360 3.960 0.000 0.000 0.282 10 G C -1.699 173.183 174.900 -0.031 0.000 1.281 10 G CA -0.952 44.120 45.100 -0.046 0.000 0.877 10 G HN 0.702 nan 8.290 nan 0.000 0.494 11 L N 0.279 121.498 121.223 -0.008 0.000 2.326 11 L HA 0.755 5.095 4.340 0.000 0.000 0.278 11 L C 0.307 177.187 176.870 0.017 0.000 1.092 11 L CA -0.452 54.405 54.840 0.029 0.000 0.810 11 L CB 1.361 43.465 42.059 0.075 0.000 1.153 11 L HN 0.757 nan 8.230 nan 0.000 0.439 12 V N 3.878 123.807 119.914 0.025 0.000 2.888 12 V HA 0.446 4.566 4.120 0.000 0.000 0.309 12 V C -0.501 175.609 176.094 0.027 0.000 1.114 12 V CA -0.972 61.332 62.300 0.008 0.000 0.940 12 V CB 2.096 33.902 31.823 -0.028 0.000 1.021 12 V HN 0.727 nan 8.190 nan 0.000 0.426 13 K N 5.677 126.088 120.400 0.019 0.000 2.355 13 K HA 0.310 4.630 4.320 0.000 0.000 0.270 13 K C -2.508 174.104 176.600 0.020 0.000 1.003 13 K CA -1.253 55.047 56.287 0.023 0.000 0.957 13 K CB 0.373 32.881 32.500 0.013 0.000 0.939 13 K HN 0.484 nan 8.250 nan 0.000 0.482 14 P HA -0.104 nan 4.420 nan 0.000 0.264 14 P C 0.577 177.885 177.300 0.014 0.000 1.183 14 P CA 0.988 64.102 63.100 0.024 0.000 0.763 14 P CB 0.429 32.143 31.700 0.023 0.000 0.807 15 G N 1.747 110.555 108.800 0.015 0.000 2.205 15 G HA2 -0.184 3.776 3.960 0.000 0.000 0.261 15 G HA3 -0.184 3.776 3.960 0.000 0.000 0.261 15 G C 0.669 175.568 174.900 -0.002 0.000 0.980 15 G CA -0.038 45.066 45.100 0.007 0.000 0.632 15 G HN 0.882 nan 8.290 nan 0.000 0.533 16 G N -0.566 108.231 108.800 -0.005 0.000 2.535 16 G HA2 0.620 4.580 3.960 0.000 0.000 0.282 16 G HA3 0.620 4.580 3.960 0.000 0.000 0.282 16 G C 0.003 174.880 174.900 -0.039 0.000 1.350 16 G CA 0.681 45.769 45.100 -0.021 0.000 1.039 16 G HN 0.954 nan 8.290 nan 0.000 0.509 17 S N -1.482 114.182 115.700 -0.061 0.000 2.568 17 S HA 0.714 5.184 4.470 0.000 0.000 0.293 17 S C -1.310 173.214 174.600 -0.126 0.000 1.089 17 S CA -0.388 57.753 58.200 -0.098 0.000 0.945 17 S CB 1.875 65.020 63.200 -0.091 0.000 1.077 17 S HN 0.619 nan 8.310 nan 0.000 0.485 18 L N 1.806 122.915 121.223 -0.190 0.000 2.545 18 L HA 0.581 4.921 4.340 0.000 0.000 0.258 18 L C -1.490 175.217 176.870 -0.270 0.000 0.942 18 L CA -0.299 54.417 54.840 -0.207 0.000 0.855 18 L CB 1.945 43.868 42.059 -0.225 0.000 1.374 18 L HN 0.662 nan 8.230 nan 0.000 0.411 19 K N 4.458 124.729 120.400 -0.214 0.000 2.358 19 K HA 0.682 5.002 4.320 0.000 0.000 0.260 19 K C -1.525 174.966 176.600 -0.181 0.000 0.956 19 K CA -0.575 55.585 56.287 -0.213 0.000 0.834 19 K CB 1.010 33.429 32.500 -0.136 0.000 1.102 19 K HN 0.682 nan 8.250 nan 0.000 0.431 20 L N 2.152 123.204 121.223 -0.285 0.000 2.360 20 L HA 0.463 4.803 4.340 0.000 0.000 0.271 20 L C -0.090 176.796 176.870 0.027 0.000 1.057 20 L CA -0.765 53.945 54.840 -0.216 0.000 0.803 20 L CB 1.826 43.557 42.059 -0.547 0.000 1.207 20 L HN 0.626 nan 8.230 nan 0.000 0.445 21 S N 0.147 115.952 115.700 0.174 0.000 2.599 21 S HA 0.588 5.058 4.470 0.000 0.000 0.294 21 S C -1.241 173.519 174.600 0.267 0.000 1.094 21 S CA -0.602 57.711 58.200 0.189 0.000 0.931 21 S CB 2.255 65.521 63.200 0.110 0.000 1.093 21 S HN 0.720 nan 8.310 nan 0.000 0.488 22 c N 2.928 121.607 118.600 0.131 0.000 2.608 22 c HA 0.830 5.400 4.570 0.000 0.000 0.325 22 c C -0.093 174.091 174.090 0.156 0.000 1.147 22 c CA -0.227 56.152 56.329 0.083 0.000 1.359 22 c CB 0.164 42.586 42.510 -0.147 0.000 1.912 22 c HN 1.051 nan 8.230 nan 0.000 0.466 23 T N 2.721 117.380 114.554 0.174 0.000 2.942 23 T HA 0.925 5.275 4.350 0.000 0.000 0.289 23 T C -0.351 174.426 174.700 0.128 0.000 1.044 23 T CA -0.256 61.941 62.100 0.162 0.000 1.023 23 T CB 1.860 70.757 68.868 0.049 0.000 1.123 23 T HN 1.874 nan 8.240 nan 0.000 0.512 24 A N 0.548 123.314 122.820 -0.089 0.000 2.539 24 A HA 0.776 5.096 4.320 0.000 0.000 0.296 24 A C -0.440 177.020 177.584 -0.207 0.000 1.073 24 A CA -0.848 51.084 52.037 -0.175 0.000 0.700 24 A CB 1.800 20.564 19.000 -0.393 0.000 1.296 24 A HN 0.983 nan 8.150 nan 0.000 0.405 25 S N 0.329 115.925 115.700 -0.173 0.000 2.474 25 S HA 0.551 5.021 4.470 0.000 0.000 0.321 25 S C 0.924 175.406 174.600 -0.195 0.000 1.080 25 S CA 0.825 58.928 58.200 -0.161 0.000 1.106 25 S CB 0.416 63.546 63.200 -0.116 0.000 0.984 25 S HN 2.629 nan 8.310 nan 0.000 0.464 26 G N 4.055 112.745 108.800 -0.182 0.000 2.175 26 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 26 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 26 G C -0.076 174.719 174.900 -0.175 0.000 0.982 26 G CA 0.203 45.203 45.100 -0.167 0.000 0.641 26 G HN 0.726 nan 8.290 nan 0.000 0.527 27 I N 1.496 121.937 120.570 -0.214 0.000 2.447 27 I HA 0.357 4.527 4.170 0.000 0.000 0.287 27 I C -0.267 175.744 176.117 -0.176 0.000 1.023 27 I CA -0.683 60.534 61.300 -0.139 0.000 1.083 27 I CB 2.247 40.133 38.000 -0.190 0.000 1.245 27 I HN -0.027 nan 8.210 nan 0.000 0.434 28 T N 6.576 121.172 114.554 0.070 0.000 2.891 28 T HA 0.228 4.578 4.350 0.000 0.000 0.315 28 T C 1.075 175.889 174.700 0.189 0.000 1.054 28 T CA -0.340 61.756 62.100 -0.008 0.000 0.958 28 T CB 0.012 68.874 68.868 -0.009 0.000 1.008 28 T HN 0.269 nan 8.240 nan 0.000 0.521 29 F N 2.050 122.091 119.950 0.151 0.000 2.147 29 F HA -0.183 4.344 4.527 0.000 0.000 0.301 29 F C 2.826 178.706 175.800 0.134 0.000 1.084 29 F CA 1.308 59.416 58.000 0.180 0.000 1.268 29 F CB -1.264 37.786 39.000 0.083 0.000 1.009 29 F HN 0.567 nan 8.300 nan 0.000 0.486 30 S N -0.113 115.722 115.700 0.226 0.000 2.465 30 S HA -0.159 4.311 4.470 0.000 0.000 0.241 30 S C 1.885 176.486 174.600 0.001 0.000 1.000 30 S CA 0.708 58.974 58.200 0.109 0.000 0.964 30 S CB -0.342 62.896 63.200 0.063 0.000 0.763 30 S HN 0.258 nan 8.310 nan 0.000 0.512 31 R N -0.097 120.311 120.500 -0.153 0.000 2.297 31 R HA 0.335 4.675 4.340 0.000 0.000 0.197 31 R C -0.520 175.486 176.300 -0.489 0.000 0.943 31 R CA 0.272 56.119 56.100 -0.422 0.000 1.038 31 R CB -0.381 29.464 30.300 -0.758 0.000 0.957 31 R HN 0.528 nan 8.270 nan 0.000 0.484 32 Y N -0.677 119.678 120.300 0.091 0.000 2.602 32 Y HA 0.446 4.996 4.550 0.000 0.000 0.342 32 Y C 0.497 176.443 175.900 0.077 0.000 1.029 32 Y CA -1.352 56.797 58.100 0.082 0.000 1.080 32 Y CB 1.119 39.640 38.460 0.101 0.000 1.284 32 Y HN -0.277 nan 8.280 nan 0.000 0.485 33 I N 3.836 124.554 120.570 0.245 0.000 2.421 33 I HA 0.098 4.268 4.170 0.000 0.000 0.291 33 I C -0.515 175.691 176.117 0.148 0.000 1.089 33 I CA 0.220 61.617 61.300 0.161 0.000 1.354 33 I CB 0.065 38.116 38.000 0.086 0.000 1.413 33 I HN 0.293 nan 8.210 nan 0.000 0.513 34 M N 5.050 124.719 119.600 0.115 0.000 2.363 34 M HA 0.454 4.934 4.480 0.000 0.000 0.343 34 M C -0.235 176.076 176.300 0.019 0.000 1.165 34 M CA -0.271 55.032 55.300 0.005 0.000 1.046 34 M CB 1.601 34.122 32.600 -0.132 0.000 1.648 34 M HN 0.384 nan 8.290 nan 0.000 0.452 35 S N 0.966 116.640 115.700 -0.043 0.000 2.632 35 S HA 0.712 5.182 4.470 0.000 0.000 0.289 35 S C -1.693 172.867 174.600 -0.066 0.000 1.115 35 S CA -0.748 57.511 58.200 0.097 0.000 0.889 35 S CB 1.656 64.998 63.200 0.237 0.000 1.116 35 S HN 0.630 nan 8.310 nan 0.000 0.486 36 W N 0.850 122.264 121.300 0.189 0.000 2.666 36 W HA 0.739 5.399 4.660 0.000 0.000 0.334 36 W C -0.791 175.855 176.519 0.212 0.000 1.051 36 W CA -0.465 56.998 57.345 0.197 0.000 1.224 36 W CB 1.323 30.902 29.460 0.200 0.000 1.405 36 W HN 0.370 nan 8.180 nan 0.000 0.513 37 V N 2.834 123.018 119.914 0.451 0.000 3.078 37 V HA 0.681 4.801 4.120 0.000 0.000 0.311 37 V C -0.483 175.734 176.094 0.205 0.000 1.138 37 V CA -1.463 61.006 62.300 0.282 0.000 1.007 37 V CB 2.271 34.193 31.823 0.164 0.000 1.045 37 V HN 0.589 nan 8.190 nan 0.000 0.432 38 R N 1.738 122.252 120.500 0.024 0.000 2.740 38 R HA 0.838 5.178 4.340 0.000 0.000 0.273 38 R C -1.541 174.714 176.300 -0.075 0.000 0.998 38 R CA -0.939 55.041 56.100 -0.200 0.000 0.900 38 R CB 2.263 32.110 30.300 -0.755 0.000 1.223 38 R HN 0.541 nan 8.270 nan 0.000 0.466 39 Q N 2.654 122.429 119.800 -0.041 0.000 2.325 39 Q HA 0.505 4.845 4.340 0.000 0.000 0.270 39 Q C -1.525 174.463 176.000 -0.019 0.000 1.020 39 Q CA -0.494 55.316 55.803 0.012 0.000 0.785 39 Q CB 1.576 30.386 28.738 0.119 0.000 1.259 39 Q HN 0.724 nan 8.270 nan 0.000 0.452 40 I N 6.698 127.261 120.570 -0.012 0.000 2.493 40 I HA 0.359 4.530 4.170 0.000 0.000 0.298 40 I C -1.566 174.562 176.117 0.018 0.000 0.998 40 I CA -2.667 58.635 61.300 0.003 0.000 1.137 40 I CB 1.850 39.852 38.000 0.004 0.000 1.310 40 I HN 0.605 nan 8.210 nan 0.000 0.445 41 P HA -0.267 nan 4.420 nan 0.000 0.224 41 P C 0.918 178.237 177.300 0.031 0.000 1.153 41 P CA 1.664 64.786 63.100 0.036 0.000 0.947 41 P CB 0.144 31.875 31.700 0.051 0.000 0.790 42 E N -0.918 119.299 120.200 0.029 0.000 2.502 42 E HA 0.009 4.359 4.350 0.000 0.000 0.194 42 E C 0.466 177.075 176.600 0.015 0.000 1.062 42 E CA 0.685 57.099 56.400 0.024 0.000 0.867 42 E CB 0.118 29.833 29.700 0.025 0.000 0.888 42 E HN 0.454 nan 8.360 nan 0.000 0.510 43 K N 0.820 121.227 120.400 0.010 0.000 2.400 43 K HA 0.323 4.644 4.320 0.000 0.000 0.246 43 K C 0.215 176.810 176.600 -0.009 0.000 0.995 43 K CA -0.918 55.371 56.287 0.003 0.000 0.840 43 K CB 2.154 34.657 32.500 0.005 0.000 1.293 43 K HN -0.111 nan 8.250 nan 0.000 0.445 44 R N 1.431 121.922 120.500 -0.015 0.000 2.652 44 R HA 0.255 4.595 4.340 0.000 0.000 0.271 44 R C -0.245 176.032 176.300 -0.038 0.000 1.129 44 R CA -0.298 55.782 56.100 -0.034 0.000 1.200 44 R CB 0.017 30.296 30.300 -0.035 0.000 1.146 44 R HN 0.555 nan 8.270 nan 0.000 0.581 45 L N 0.654 121.835 121.223 -0.070 0.000 2.499 45 L HA 0.041 4.381 4.340 0.000 0.000 0.281 45 L C 0.822 177.687 176.870 -0.008 0.000 1.234 45 L CA 0.725 55.526 54.840 -0.066 0.000 0.839 45 L CB 0.070 42.043 42.059 -0.144 0.000 1.104 45 L HN 0.678 nan 8.230 nan 0.000 0.500 46 E N 1.747 121.961 120.200 0.023 0.000 2.199 46 E HA 0.131 4.481 4.350 0.000 0.000 0.265 46 E C -1.410 175.288 176.600 0.163 0.000 0.882 46 E CA -0.858 55.589 56.400 0.078 0.000 0.759 46 E CB 1.087 30.809 29.700 0.037 0.000 1.148 46 E HN 0.431 nan 8.360 nan 0.000 0.412 47 W N 5.545 126.857 121.300 0.021 0.000 2.216 47 W HA 0.201 4.861 4.660 0.000 0.000 0.326 47 W C -0.421 176.171 176.519 0.121 0.000 1.319 47 W CA -0.112 57.272 57.345 0.065 0.000 1.213 47 W CB 0.982 30.468 29.460 0.043 0.000 1.171 47 W HN 0.400 nan 8.180 nan 0.000 0.557 48 V N 4.453 124.210 119.914 -0.263 0.000 3.013 48 V HA 0.502 4.622 4.120 0.000 0.000 0.238 48 V C 0.630 176.440 176.094 -0.472 0.000 1.161 48 V CA 0.784 62.947 62.300 -0.230 0.000 1.170 48 V CB -0.551 31.424 31.823 0.254 0.000 0.917 48 V HN 0.746 nan 8.190 nan 0.000 0.478 49 A N -0.907 121.636 122.820 -0.462 0.000 2.599 49 A HA 0.755 5.075 4.320 0.000 0.000 0.294 49 A C -0.941 176.791 177.584 0.246 0.000 1.055 49 A CA -0.244 51.669 52.037 -0.208 0.000 0.683 49 A CB 1.536 20.640 19.000 0.173 0.000 1.278 49 A HN 0.062 nan 8.150 nan 0.000 0.412 50 S N -0.112 115.777 115.700 0.315 0.000 2.595 50 S HA 0.817 5.287 4.470 0.000 0.000 0.281 50 S C -1.127 173.639 174.600 0.276 0.000 1.117 50 S CA -0.418 58.018 58.200 0.393 0.000 0.873 50 S CB 1.736 65.222 63.200 0.476 0.000 1.108 50 S HN 1.093 nan 8.310 nan 0.000 0.477 51 I N 2.391 123.105 120.570 0.241 0.000 2.534 51 I HA 0.433 4.603 4.170 0.000 0.000 0.288 51 I C 0.123 176.369 176.117 0.215 0.000 1.077 51 I CA -0.277 61.146 61.300 0.206 0.000 1.051 51 I CB 1.624 39.712 38.000 0.148 0.000 1.234 51 I HN 0.812 nan 8.210 nan 0.000 0.425 52 S N 3.863 119.717 115.700 0.256 0.000 2.617 52 S HA 0.136 4.606 4.470 0.000 0.000 0.259 52 S C 1.387 176.072 174.600 0.141 0.000 1.301 52 S CA 0.110 58.434 58.200 0.208 0.000 0.984 52 S CB 1.385 64.733 63.200 0.247 0.000 0.954 52 S HN 0.806 nan 8.310 nan 0.000 0.572 53 S N 0.338 116.103 115.700 0.108 0.000 2.383 53 S HA -0.024 4.446 4.470 0.000 0.000 0.229 53 S C 1.762 176.402 174.600 0.066 0.000 1.030 53 S CA 0.888 59.129 58.200 0.070 0.000 1.002 53 S CB -1.472 61.742 63.200 0.023 0.000 0.829 53 S HN 1.145 nan 8.310 nan 0.000 0.467 54 G N 0.029 108.873 108.800 0.072 0.000 3.026 54 G HA2 0.425 4.385 3.960 0.000 0.000 0.208 54 G HA3 0.425 4.385 3.960 0.000 0.000 0.208 54 G C 1.040 175.977 174.900 0.062 0.000 1.169 54 G CA 0.026 45.162 45.100 0.061 0.000 0.788 54 G HN 1.413 nan 8.290 nan 0.000 0.533 55 G N -0.242 108.605 108.800 0.078 0.000 2.176 55 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 55 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 55 G C 0.392 175.319 174.900 0.044 0.000 0.979 55 G CA 0.084 45.226 45.100 0.071 0.000 0.641 55 G HN 0.473 nan 8.290 nan 0.000 0.530 56 I N 2.361 122.950 120.570 0.031 0.000 2.588 56 I HA 0.398 4.568 4.170 0.000 0.000 0.283 56 I C 1.175 177.180 176.117 -0.188 0.000 1.119 56 I CA 0.596 61.843 61.300 -0.089 0.000 1.419 56 I CB 1.059 38.991 38.000 -0.114 0.000 1.394 56 I HN 0.293 nan 8.210 nan 0.000 0.562 57 T N 2.629 116.995 114.554 -0.314 0.000 2.888 57 T HA 0.632 4.982 4.350 0.000 0.000 0.284 57 T C -0.909 173.442 174.700 -0.582 0.000 1.017 57 T CA -0.730 61.189 62.100 -0.302 0.000 1.022 57 T CB 1.258 70.056 68.868 -0.116 0.000 1.013 57 T HN 0.297 nan 8.240 nan 0.000 0.465 58 Y N 0.422 120.544 120.300 -0.298 0.000 2.406 58 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 58 Y C -1.056 174.583 175.900 -0.435 0.000 0.975 58 Y CA -1.244 56.800 58.100 -0.093 0.000 1.056 58 Y CB 1.859 40.475 38.460 0.260 0.000 1.210 58 Y HN 0.703 nan 8.280 nan 0.000 0.448 59 Y N 2.486 122.889 120.300 0.172 0.000 2.524 59 Y HA 0.548 5.098 4.550 0.000 0.000 0.347 59 Y C -2.528 173.246 175.900 -0.210 0.000 1.005 59 Y CA -2.774 55.184 58.100 -0.237 0.000 1.025 59 Y CB 1.860 40.236 38.460 -0.140 0.000 1.275 59 Y HN 0.358 nan 8.280 nan 0.000 0.460 60 P HA 0.066 nan 4.420 nan 0.000 0.272 60 P C -0.210 177.088 177.300 -0.004 0.000 1.223 60 P CA -0.065 63.030 63.100 -0.008 0.000 0.784 60 P CB 1.358 33.026 31.700 -0.055 0.000 0.923 61 D N 0.490 120.915 120.400 0.042 0.000 2.265 61 D HA -0.133 4.507 4.640 0.000 0.000 0.208 61 D C 1.903 178.165 176.300 -0.063 0.000 0.977 61 D CA 1.493 55.494 54.000 0.001 0.000 0.871 61 D CB -0.376 40.438 40.800 0.024 0.000 0.925 61 D HN 0.454 nan 8.370 nan 0.000 0.485 62 S N -0.168 115.485 115.700 -0.079 0.000 2.419 62 S HA -0.138 4.332 4.470 0.000 0.000 0.233 62 S C 1.891 176.339 174.600 -0.254 0.000 1.016 62 S CA 1.371 59.494 58.200 -0.129 0.000 0.974 62 S CB -0.224 62.913 63.200 -0.105 0.000 0.786 62 S HN 0.254 nan 8.310 nan 0.000 0.492 63 V N -2.980 116.733 119.914 -0.336 0.000 3.485 63 V HA 0.451 4.571 4.120 0.000 0.000 0.280 63 V C 0.422 176.254 176.094 -0.436 0.000 1.495 63 V CA -0.514 61.429 62.300 -0.596 0.000 1.018 63 V CB -0.651 30.553 31.823 -1.031 0.000 0.818 63 V HN 0.276 nan 8.190 nan 0.000 0.436 64 K N 1.369 121.601 120.400 -0.280 0.000 2.489 64 K HA 0.380 4.700 4.320 0.000 0.000 0.278 64 K C 1.354 177.810 176.600 -0.240 0.000 1.000 64 K CA 1.438 57.556 56.287 -0.280 0.000 1.012 64 K CB 0.249 32.691 32.500 -0.096 0.000 0.903 64 K HN 0.838 nan 8.250 nan 0.000 0.485 65 G N 3.682 112.321 108.800 -0.269 0.000 2.268 65 G HA2 -0.294 3.666 3.960 0.000 0.000 0.240 65 G HA3 -0.294 3.666 3.960 0.000 0.000 0.240 65 G C 0.935 175.756 174.900 -0.131 0.000 1.010 65 G CA 0.415 45.415 45.100 -0.166 0.000 0.618 65 G HN 0.705 nan 8.290 nan 0.000 0.516 66 R N -1.251 119.168 120.500 -0.135 0.000 2.191 66 R HA 0.384 4.724 4.340 0.000 0.000 0.196 66 R C 0.175 176.605 176.300 0.215 0.000 0.991 66 R CA 0.278 56.386 56.100 0.013 0.000 1.075 66 R CB 0.326 30.629 30.300 0.005 0.000 1.040 66 R HN 0.257 nan 8.270 nan 0.000 0.526 67 F N 0.889 120.683 119.950 -0.259 0.000 2.450 67 F HA 0.410 4.937 4.527 0.000 0.000 0.332 67 F C 0.152 175.768 175.800 -0.307 0.000 1.093 67 F CA -1.004 56.855 58.000 -0.235 0.000 1.003 67 F CB 1.990 40.893 39.000 -0.161 0.000 1.151 67 F HN -0.297 nan 8.300 nan 0.000 0.474 68 T N 4.352 118.925 114.554 0.032 0.000 2.881 68 T HA 0.469 4.819 4.350 0.000 0.000 0.291 68 T C -0.660 174.162 174.700 0.204 0.000 0.990 68 T CA -0.403 61.763 62.100 0.111 0.000 0.976 68 T CB 1.496 70.378 68.868 0.025 0.000 0.970 68 T HN 0.494 nan 8.240 nan 0.000 0.438 69 I N 3.691 124.497 120.570 0.394 0.000 2.385 69 I HA 0.683 4.853 4.170 0.000 0.000 0.294 69 I C -0.074 176.198 176.117 0.258 0.000 0.988 69 I CA 0.038 61.523 61.300 0.310 0.000 1.265 69 I CB 0.770 38.968 38.000 0.331 0.000 1.388 69 I HN 0.805 nan 8.210 nan 0.000 0.480 70 S N 7.134 123.001 115.700 0.277 0.000 2.638 70 S HA 0.664 5.134 4.470 0.000 0.000 0.274 70 S C -0.901 173.883 174.600 0.306 0.000 1.157 70 S CA -0.984 57.369 58.200 0.255 0.000 0.826 70 S CB 2.121 65.447 63.200 0.210 0.000 1.139 70 S HN 0.816 nan 8.310 nan 0.000 0.474 71 R N 0.274 120.930 120.500 0.259 0.000 2.604 71 R HA 0.428 4.768 4.340 0.000 0.000 0.281 71 R C -2.195 174.253 176.300 0.246 0.000 1.020 71 R CA -0.383 55.856 56.100 0.232 0.000 0.899 71 R CB 1.710 32.112 30.300 0.170 0.000 1.205 71 R HN 0.786 nan 8.270 nan 0.000 0.450 72 D N 2.974 123.531 120.400 0.260 0.000 2.443 72 D HA 0.139 4.779 4.640 0.000 0.000 0.221 72 D C -0.052 176.350 176.300 0.172 0.000 1.097 72 D CA -0.288 53.848 54.000 0.226 0.000 0.865 72 D CB 1.118 42.086 40.800 0.280 0.000 1.034 72 D HN 0.486 nan 8.370 nan 0.000 0.511 73 N N 2.376 121.158 118.700 0.137 0.000 2.188 73 N HA -0.110 4.630 4.740 0.000 0.000 0.184 73 N C 1.760 177.316 175.510 0.078 0.000 1.018 73 N CA 0.628 53.745 53.050 0.112 0.000 0.858 73 N CB 0.182 38.721 38.487 0.086 0.000 0.989 73 N HN 0.268 nan 8.380 nan 0.000 0.426 74 V N 0.856 120.812 119.914 0.070 0.000 2.283 74 V HA -0.089 4.031 4.120 0.000 0.000 0.243 74 V C 2.057 178.173 176.094 0.037 0.000 1.039 74 V CA 1.432 63.760 62.300 0.046 0.000 1.016 74 V CB -0.220 31.630 31.823 0.045 0.000 0.650 74 V HN 0.253 nan 8.190 nan 0.000 0.449 75 R N -0.172 120.363 120.500 0.058 0.000 2.276 75 R HA 0.045 4.385 4.340 0.000 0.000 0.203 75 R C 0.656 176.970 176.300 0.023 0.000 1.017 75 R CA 0.495 56.622 56.100 0.045 0.000 1.010 75 R CB -0.223 30.121 30.300 0.074 0.000 0.900 75 R HN 0.555 nan 8.270 nan 0.000 0.469 76 N N 0.648 119.374 118.700 0.044 0.000 2.699 76 N HA -0.160 4.580 4.740 0.000 0.000 0.257 76 N C -1.521 174.067 175.510 0.129 0.000 1.077 76 N CA 0.538 53.596 53.050 0.012 0.000 0.702 76 N CB -0.971 37.395 38.487 -0.203 0.000 0.886 76 N HN 0.205 nan 8.380 nan 0.000 0.549 77 I N 0.335 121.042 120.570 0.229 0.000 2.608 77 I HA 0.458 4.628 4.170 0.000 0.000 0.295 77 I C -0.356 175.731 176.117 -0.050 0.000 1.049 77 I CA -1.120 60.236 61.300 0.094 0.000 1.063 77 I CB 1.743 39.633 38.000 -0.184 0.000 1.248 77 I HN 0.043 nan 8.210 nan 0.000 0.424 78 L N 6.282 127.375 121.223 -0.217 0.000 2.329 78 L HA 0.585 4.925 4.340 0.000 0.000 0.279 78 L C -1.533 175.250 176.870 -0.145 0.000 1.014 78 L CA -0.150 54.540 54.840 -0.250 0.000 0.814 78 L CB 1.173 42.904 42.059 -0.548 0.000 1.257 78 L HN 0.312 nan 8.230 nan 0.000 0.424 79 Y N 4.410 124.893 120.300 0.304 0.000 2.499 79 Y HA 0.673 5.223 4.550 0.000 0.000 0.347 79 Y C -0.887 175.083 175.900 0.117 0.000 0.987 79 Y CA -0.836 57.395 58.100 0.218 0.000 1.044 79 Y CB 2.023 40.533 38.460 0.085 0.000 1.245 79 Y HN 0.454 nan 8.280 nan 0.000 0.461 80 L N 3.141 124.270 121.223 -0.157 0.000 2.377 80 L HA 0.508 4.848 4.340 0.000 0.000 0.270 80 L C -0.877 175.724 176.870 -0.449 0.000 0.991 80 L CA -0.557 53.954 54.840 -0.549 0.000 0.851 80 L CB 1.252 42.425 42.059 -1.476 0.000 1.218 80 L HN 0.687 nan 8.230 nan 0.000 0.420 81 Q N 4.044 123.672 119.800 -0.286 0.000 2.230 81 Q HA 0.847 5.188 4.340 0.000 0.000 0.248 81 Q C -1.732 174.018 176.000 -0.416 0.000 0.915 81 Q CA -0.012 55.614 55.803 -0.295 0.000 0.900 81 Q CB 1.339 29.972 28.738 -0.175 0.000 1.229 81 Q HN 0.744 nan 8.270 nan 0.000 0.439 82 L N 2.390 123.646 121.223 0.056 0.000 2.700 82 L HA 0.513 4.853 4.340 0.000 0.000 0.255 82 L C -1.141 175.770 176.870 0.067 0.000 0.933 82 L CA -0.612 54.280 54.840 0.087 0.000 0.920 82 L CB 2.289 44.375 42.059 0.046 0.000 1.472 82 L HN 0.667 nan 8.230 nan 0.000 0.426 83 R N -0.180 120.370 120.500 0.083 0.000 2.803 83 R HA 0.409 4.749 4.340 0.000 0.000 0.276 83 R C 1.011 177.356 176.300 0.076 0.000 0.978 83 R CA -0.184 55.953 56.100 0.061 0.000 0.939 83 R CB 1.915 32.241 30.300 0.043 0.000 1.179 83 R HN 0.744 nan 8.270 nan 0.000 0.472 84 S N 0.755 116.494 115.700 0.065 0.000 2.392 84 S HA -0.314 4.156 4.470 0.000 0.000 0.232 84 S C 1.527 176.178 174.600 0.084 0.000 1.041 84 S CA 1.915 60.161 58.200 0.077 0.000 1.026 84 S CB -0.393 62.846 63.200 0.064 0.000 0.845 84 S HN 0.850 nan 8.310 nan 0.000 0.465 85 E N 1.472 121.713 120.200 0.069 0.000 2.338 85 E HA -0.182 4.168 4.350 0.000 0.000 0.197 85 E C 0.671 177.327 176.600 0.093 0.000 1.007 85 E CA 1.211 57.650 56.400 0.065 0.000 0.849 85 E CB -0.396 29.327 29.700 0.037 0.000 0.774 85 E HN 0.516 nan 8.360 nan 0.000 0.506 86 D N 1.320 121.802 120.400 0.138 0.000 2.363 86 D HA -0.020 4.620 4.640 0.000 0.000 0.220 86 D C -0.006 176.462 176.300 0.281 0.000 0.994 86 D CA 0.489 54.638 54.000 0.248 0.000 0.890 86 D CB 0.007 41.005 40.800 0.330 0.000 0.906 86 D HN 0.076 nan 8.370 nan 0.000 0.530 87 T N 1.579 116.243 114.554 0.184 0.000 2.831 87 T HA 0.378 4.729 4.350 0.000 0.000 0.291 87 T C 0.272 175.056 174.700 0.141 0.000 0.981 87 T CA 0.099 62.300 62.100 0.169 0.000 1.174 87 T CB 0.679 69.623 68.868 0.127 0.000 0.929 87 T HN 0.165 nan 8.240 nan 0.000 0.532 88 A N 3.314 126.235 122.820 0.169 0.000 2.522 88 A HA 0.596 4.916 4.320 0.000 0.000 0.291 88 A C -1.724 175.897 177.584 0.061 0.000 1.039 88 A CA -0.926 51.126 52.037 0.026 0.000 0.643 88 A CB 0.714 19.584 19.000 -0.216 0.000 1.310 88 A HN 0.654 nan 8.150 nan 0.000 0.436 89 L N 1.056 122.251 121.223 -0.047 0.000 2.281 89 L HA 0.660 5.000 4.340 0.000 0.000 0.285 89 L C -1.410 175.351 176.870 -0.182 0.000 1.074 89 L CA 0.065 54.859 54.840 -0.076 0.000 0.817 89 L CB 0.077 42.056 42.059 -0.135 0.000 1.168 89 L HN 0.536 nan 8.230 nan 0.000 0.434 90 Y N 4.835 125.069 120.300 -0.109 0.000 2.330 90 Y HA 0.495 5.045 4.550 0.000 0.000 0.336 90 Y C -0.793 175.137 175.900 0.050 0.000 1.036 90 Y CA -0.034 58.109 58.100 0.073 0.000 1.125 90 Y CB 1.167 39.689 38.460 0.104 0.000 1.194 90 Y HN 0.455 nan 8.280 nan 0.000 0.469 91 Y N 1.339 121.867 120.300 0.379 0.000 2.446 91 Y HA 0.477 5.027 4.550 0.000 0.000 0.345 91 Y C -0.213 175.744 175.900 0.096 0.000 0.984 91 Y CA -1.109 57.129 58.100 0.230 0.000 1.058 91 Y CB 1.628 40.138 38.460 0.084 0.000 1.220 91 Y HN 0.638 nan 8.280 nan 0.000 0.455 92 c N 3.072 121.621 118.600 -0.085 0.000 2.319 92 c HA 0.943 5.513 4.570 0.000 0.000 0.335 92 c C -0.262 173.728 174.090 -0.167 0.000 1.274 92 c CA -0.229 55.715 56.329 -0.640 0.000 1.806 92 c CB -1.212 40.736 42.510 -0.935 0.000 2.329 92 c HN 0.870 nan 8.230 nan 0.000 0.524 93 A N 6.176 128.892 122.820 -0.174 0.000 2.422 93 A HA 0.741 5.061 4.320 0.000 0.000 0.302 93 A C -0.573 177.002 177.584 -0.016 0.000 1.041 93 A CA -0.526 51.531 52.037 0.033 0.000 0.708 93 A CB 1.068 20.142 19.000 0.123 0.000 1.257 93 A HN 0.837 nan 8.150 nan 0.000 0.414 94 R N 2.287 122.807 120.500 0.034 0.000 2.391 94 R HA 0.265 4.605 4.340 0.000 0.000 0.310 94 R C 0.900 177.204 176.300 0.006 0.000 1.174 94 R CA 0.359 56.438 56.100 -0.036 0.000 1.118 94 R CB 0.196 30.411 30.300 -0.142 0.000 1.134 94 R HN 0.947 nan 8.270 nan 0.000 0.524 95 G N 2.385 111.197 108.800 0.020 0.000 2.712 95 G HA2 -0.101 3.859 3.960 0.000 0.000 0.212 95 G HA3 -0.101 3.859 3.960 0.000 0.000 0.212 95 G C 0.352 175.253 174.900 0.002 0.000 1.142 95 G CA -0.059 45.059 45.100 0.029 0.000 0.789 95 G HN 0.510 nan 8.290 nan 0.000 0.535 96 Q N -0.309 119.493 119.800 0.003 0.000 2.327 96 Q HA 0.439 4.779 4.340 0.000 0.000 0.254 96 Q C 1.191 177.193 176.000 0.003 0.000 0.952 96 Q CA 0.491 56.306 55.803 0.019 0.000 0.884 96 Q CB 1.230 30.021 28.738 0.089 0.000 1.224 96 Q HN 0.323 nan 8.270 nan 0.000 0.422 97 G N 1.773 110.573 108.800 -0.000 0.000 2.557 97 G HA2 -0.307 3.653 3.960 0.000 0.000 0.292 97 G HA3 -0.307 3.653 3.960 0.000 0.000 0.292 97 G C -0.058 174.810 174.900 -0.052 0.000 1.162 97 G CA 0.130 45.224 45.100 -0.011 0.000 0.964 97 G HN 0.598 nan 8.290 nan 0.000 0.541 102 Y N 0.831 121.046 120.300 -0.142 0.000 2.446 102 Y HA 0.710 5.260 4.550 0.000 0.000 0.345 102 Y C -0.307 175.566 175.900 -0.045 0.000 0.984 102 Y CA 0.156 58.091 58.100 -0.276 0.000 1.058 102 Y CB 1.887 40.220 38.460 -0.212 0.000 1.220 102 Y HN 0.641 nan 8.280 nan 0.000 0.455 103 W N 0.622 121.991 121.300 0.115 0.000 3.075 103 W HA 0.852 5.512 4.660 0.000 0.000 0.334 103 W C -0.525 176.068 176.519 0.124 0.000 1.243 103 W CA -1.796 55.589 57.345 0.067 0.000 1.170 103 W CB 0.396 29.839 29.460 -0.028 0.000 1.452 103 W HN 0.742 nan 8.180 nan 0.000 0.572 104 G N 0.115 109.185 108.800 0.450 0.000 2.509 104 G HA2 0.276 4.236 3.960 0.000 0.000 0.269 104 G HA3 0.276 4.236 3.960 0.000 0.000 0.269 104 G C 0.110 175.293 174.900 0.472 0.000 1.416 104 G CA -0.460 44.835 45.100 0.326 0.000 1.052 104 G HN 0.536 nan 8.290 nan 0.000 0.542 105 Q N -0.466 119.503 119.800 0.283 0.000 2.424 105 Q HA 0.220 4.560 4.340 0.000 0.000 0.204 105 Q C 1.174 177.233 176.000 0.098 0.000 0.933 105 Q CA 0.823 56.780 55.803 0.257 0.000 0.929 105 Q CB 0.391 29.211 28.738 0.137 0.000 1.037 105 Q HN 1.087 nan 8.270 nan 0.000 0.511 106 G N 0.570 109.344 108.800 -0.043 0.000 2.690 106 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 106 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 106 G C -0.802 174.016 174.900 -0.137 0.000 1.277 106 G CA -0.154 44.708 45.100 -0.396 0.000 0.799 106 G HN 0.088 nan 8.290 nan 0.000 0.613 107 T N 0.146 114.658 114.554 -0.070 0.000 2.881 107 T HA 0.564 4.914 4.350 0.000 0.000 0.290 107 T C -0.414 174.302 174.700 0.027 0.000 1.000 107 T CA -0.425 61.677 62.100 0.002 0.000 0.978 107 T CB 1.186 70.084 68.868 0.050 0.000 0.997 107 T HN 1.408 nan 8.240 nan 0.000 0.443 108 L N 6.393 127.617 121.223 0.001 0.000 2.290 108 L HA 0.673 5.013 4.340 0.000 0.000 0.284 108 L C -0.862 176.023 176.870 0.026 0.000 1.078 108 L CA 0.023 54.877 54.840 0.023 0.000 0.815 108 L CB 0.944 42.990 42.059 -0.021 0.000 1.162 108 L HN 0.456 nan 8.230 nan 0.000 0.435 109 V N 4.383 124.352 119.914 0.091 0.000 2.409 109 V HA 0.497 4.617 4.120 0.000 0.000 0.291 109 V C -0.129 176.007 176.094 0.070 0.000 1.020 109 V CA -0.473 61.844 62.300 0.029 0.000 0.848 109 V CB 1.687 33.475 31.823 -0.058 0.000 0.990 109 V HN 0.846 nan 8.190 nan 0.000 0.430 110 T N 4.464 119.038 114.554 0.034 0.000 2.791 110 T HA 0.437 4.787 4.350 0.000 0.000 0.288 110 T C -0.315 174.436 174.700 0.084 0.000 0.999 110 T CA -0.362 61.775 62.100 0.062 0.000 0.952 110 T CB 1.445 70.321 68.868 0.014 0.000 0.938 110 T HN 0.303 nan 8.240 nan 0.000 0.444 111 V N 3.652 123.628 119.914 0.104 0.000 2.334 111 V HA 0.710 4.830 4.120 0.000 0.000 0.267 111 V C 0.242 176.408 176.094 0.121 0.000 1.040 111 V CA -0.199 62.156 62.300 0.093 0.000 0.866 111 V CB 0.698 32.572 31.823 0.086 0.000 1.019 111 V HN 0.936 nan 8.190 nan 0.000 0.468 112 S N 3.143 118.916 115.700 0.123 0.000 2.567 112 S HA 0.385 4.855 4.470 0.000 0.000 0.270 112 S C 0.431 175.080 174.600 0.081 0.000 1.152 112 S CA -0.212 58.066 58.200 0.129 0.000 0.835 112 S CB 2.222 65.575 63.200 0.256 0.000 1.115 112 S HN 0.507 nan 8.310 nan 0.000 0.459 113 S N 1.268 116.988 115.700 0.032 0.000 2.556 113 S HA 0.432 4.902 4.470 0.000 0.000 0.216 113 S C 0.699 175.285 174.600 -0.024 0.000 0.970 113 S CA 0.219 58.423 58.200 0.006 0.000 0.912 113 S CB 0.066 63.259 63.200 -0.011 0.000 0.790 113 S HN 0.924 nan 8.310 nan 0.000 0.504 114 A N 1.872 124.654 122.820 -0.063 0.000 2.287 114 A HA 0.535 4.855 4.320 0.000 0.000 0.273 114 A C 0.274 177.839 177.584 -0.033 0.000 1.091 114 A CA -0.255 51.666 52.037 -0.194 0.000 0.817 114 A CB 0.445 19.055 19.000 -0.649 0.000 1.069 114 A HN 0.053 nan 8.150 nan 0.000 0.492 115 K N 1.100 121.478 120.400 -0.036 0.000 2.206 115 K HA 0.297 4.617 4.320 0.000 0.000 0.264 115 K C -0.440 176.297 176.600 0.229 0.000 0.967 115 K CA -0.178 56.164 56.287 0.091 0.000 0.844 115 K CB 1.347 33.874 32.500 0.045 0.000 1.099 115 K HN 0.738 nan 8.250 nan 0.000 0.441 116 T N 3.084 117.806 114.554 0.280 0.000 2.704 116 T HA -0.009 4.341 4.350 0.000 0.000 0.271 116 T C -0.022 174.839 174.700 0.269 0.000 1.000 116 T CA 0.919 63.205 62.100 0.310 0.000 1.216 116 T CB -0.153 68.821 68.868 0.177 0.000 0.961 116 T HN 0.342 nan 8.240 nan 0.000 0.515 117 T N 7.548 122.310 114.554 0.347 0.000 2.824 117 T HA 0.473 4.823 4.350 0.000 0.000 0.282 117 T C -2.403 172.454 174.700 0.261 0.000 0.993 117 T CA -1.355 60.895 62.100 0.249 0.000 0.967 117 T CB 1.915 70.902 68.868 0.198 0.000 0.960 117 T HN 0.288 nan 8.240 nan 0.000 0.441 118 P HA 0.326 nan 4.420 nan 0.000 0.277 118 P C -2.752 174.567 177.300 0.031 0.000 1.240 118 P CA -1.821 61.357 63.100 0.130 0.000 0.798 118 P CB -0.181 31.582 31.700 0.105 0.000 0.979 119 P HA 0.125 nan 4.420 nan 0.000 0.274 119 P C -0.410 176.834 177.300 -0.094 0.000 1.231 119 P CA -0.001 63.059 63.100 -0.067 0.000 0.790 119 P CB 0.435 32.003 31.700 -0.221 0.000 0.951 120 S N 0.422 116.044 115.700 -0.130 0.000 2.508 120 S HA 0.424 4.894 4.470 0.000 0.000 0.284 120 S C -0.135 174.147 174.600 -0.530 0.000 1.192 120 S CA -0.573 57.431 58.200 -0.327 0.000 1.070 120 S CB 0.711 63.713 63.200 -0.330 0.000 1.004 120 S HN 0.202 nan 8.310 nan 0.000 0.493 121 V N 4.187 123.753 119.914 -0.580 0.000 2.444 121 V HA 0.442 4.562 4.120 0.000 0.000 0.294 121 V C -1.517 174.308 176.094 -0.449 0.000 1.022 121 V CA -0.711 61.329 62.300 -0.433 0.000 0.850 121 V CB 0.769 32.456 31.823 -0.227 0.000 0.992 121 V HN 0.792 nan 8.190 nan 0.000 0.426 122 Y N 5.786 126.100 120.300 0.023 0.000 2.364 122 Y HA 0.584 5.134 4.550 0.000 0.000 0.340 122 Y C -2.230 173.695 175.900 0.042 0.000 0.975 122 Y CA -3.338 54.781 58.100 0.032 0.000 1.089 122 Y CB 1.861 40.343 38.460 0.037 0.000 1.192 122 Y HN 0.412 nan 8.280 nan 0.000 0.454 123 P HA 0.221 nan 4.420 nan 0.000 0.275 123 P C -0.908 176.482 177.300 0.151 0.000 1.227 123 P CA -0.124 63.069 63.100 0.155 0.000 0.781 123 P CB 1.338 33.122 31.700 0.140 0.000 0.906 124 L N 2.538 123.846 121.223 0.142 0.000 2.313 124 L HA 0.641 4.981 4.340 0.000 0.000 0.273 124 L C 0.347 177.251 176.870 0.058 0.000 1.028 124 L CA -0.523 54.378 54.840 0.101 0.000 0.871 124 L CB 1.082 43.203 42.059 0.103 0.000 1.242 124 L HN 0.388 nan 8.230 nan 0.000 0.434 125 A N 4.374 127.230 122.820 0.060 0.000 2.401 125 A HA 0.930 5.250 4.320 0.000 0.000 0.310 125 A C -2.469 175.155 177.584 0.066 0.000 1.075 125 A CA -1.353 50.711 52.037 0.045 0.000 0.746 125 A CB 0.965 20.050 19.000 0.141 0.000 1.277 125 A HN 0.443 nan 8.150 nan 0.000 0.425 126 P HA 0.293 nan 4.420 nan 0.000 0.265 126 P C 0.505 177.864 177.300 0.098 0.000 1.193 126 P CA 0.562 63.711 63.100 0.080 0.000 0.765 126 P CB 0.950 32.711 31.700 0.101 0.000 0.823 127 G N 0.372 109.212 108.800 0.067 0.000 3.873 127 G HA2 0.041 4.002 3.960 0.000 0.000 0.232 127 G HA3 0.041 4.002 3.960 0.000 0.000 0.232 127 G C 0.868 175.794 174.900 0.042 0.000 1.097 127 G CA 0.042 45.178 45.100 0.060 0.000 0.889 127 G HN 0.543 nan 8.290 nan 0.000 0.532 128 C N 1.221 120.543 119.300 0.036 0.000 9.089 128 C HA 0.434 4.894 4.460 0.000 0.000 0.265 128 C C 2.160 177.166 174.990 0.027 0.000 1.257 128 C CA 0.612 59.646 59.018 0.026 0.000 2.085 128 C CB -1.000 26.754 27.740 0.023 0.000 1.589 128 C HN 0.432 nan 8.230 nan 0.000 0.185 129 G N 0.424 109.239 108.800 0.025 0.000 2.572 129 G HA2 0.435 4.395 3.960 0.000 0.000 0.261 129 G HA3 0.435 4.395 3.960 0.000 0.000 0.261 129 G C -0.686 174.234 174.900 0.034 0.000 1.197 129 G CA -0.091 45.024 45.100 0.025 0.000 0.870 129 G HN 0.578 nan 8.290 nan 0.000 0.548 134 T N -0.439 114.151 114.554 0.060 0.000 3.041 134 T HA 0.756 5.106 4.350 0.000 0.000 0.321 134 T C 0.631 175.366 174.700 0.060 0.000 1.184 134 T CA -0.470 61.672 62.100 0.070 0.000 1.050 134 T CB 1.763 70.700 68.868 0.115 0.000 1.159 134 T HN 0.892 nan 8.240 nan 0.000 0.469 135 G N 0.659 109.487 108.800 0.047 0.000 2.481 135 G HA2 0.335 4.295 3.960 0.000 0.000 0.251 135 G HA3 0.335 4.295 3.960 0.000 0.000 0.251 135 G C 1.286 176.209 174.900 0.040 0.000 1.492 135 G CA 0.174 45.296 45.100 0.036 0.000 1.060 135 G HN 0.907 nan 8.290 nan 0.000 0.553 136 S N -1.288 114.430 115.700 0.030 0.000 2.356 136 S HA 0.004 4.474 4.470 0.000 0.000 0.223 136 S C 1.240 175.860 174.600 0.033 0.000 1.032 136 S CA 1.510 59.728 58.200 0.029 0.000 1.005 136 S CB -0.316 62.896 63.200 0.020 0.000 0.867 136 S HN 0.445 nan 8.310 nan 0.000 0.449 137 S N 0.394 116.109 115.700 0.024 0.000 2.501 137 S HA 0.656 5.126 4.470 0.000 0.000 0.301 137 S C -0.956 173.652 174.600 0.014 0.000 1.096 137 S CA -0.618 57.592 58.200 0.016 0.000 1.063 137 S CB 1.891 65.090 63.200 -0.001 0.000 1.042 137 S HN 0.309 nan 8.310 nan 0.000 0.494 138 V N 2.851 122.766 119.914 0.002 0.000 2.513 138 V HA 0.614 4.734 4.120 0.000 0.000 0.299 138 V C -0.546 175.474 176.094 -0.124 0.000 1.035 138 V CA -0.147 62.137 62.300 -0.027 0.000 0.889 138 V CB 1.851 33.694 31.823 0.032 0.000 0.988 138 V HN 0.925 nan 8.190 nan 0.000 0.440 139 T N 8.382 122.861 114.554 -0.125 0.000 2.771 139 T HA 0.629 4.979 4.350 0.000 0.000 0.281 139 T C -0.406 174.162 174.700 -0.219 0.000 0.982 139 T CA -0.128 61.876 62.100 -0.160 0.000 0.978 139 T CB 0.804 69.628 68.868 -0.073 0.000 0.930 139 T HN 0.541 nan 8.240 nan 0.000 0.447 140 L N 1.933 122.964 121.223 -0.321 0.000 2.301 140 L HA 0.947 5.287 4.340 0.000 0.000 0.264 140 L C 0.597 177.368 176.870 -0.165 0.000 1.016 140 L CA -0.897 53.761 54.840 -0.303 0.000 0.821 140 L CB 2.240 44.005 42.059 -0.491 0.000 1.346 140 L HN 0.798 nan 8.230 nan 0.000 0.429 141 G N -0.494 108.363 108.800 0.095 0.000 2.645 141 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 141 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 141 G C -2.149 173.009 174.900 0.430 0.000 1.415 141 G CA -0.346 44.957 45.100 0.338 0.000 0.785 141 G HN 0.584 nan 8.290 nan 0.000 0.483 142 c N -0.305 118.532 118.600 0.396 0.000 2.482 142 c HA 0.673 5.243 4.570 0.000 0.000 0.317 142 c C -0.535 173.656 174.090 0.167 0.000 1.197 142 c CA -0.594 55.845 56.329 0.185 0.000 1.432 142 c CB 0.756 43.255 42.510 -0.017 0.000 2.062 142 c HN 0.752 nan 8.230 nan 0.000 0.471 143 L N 4.356 125.667 121.223 0.148 0.000 2.272 143 L HA 0.735 5.075 4.340 0.000 0.000 0.289 143 L C -0.644 176.277 176.870 0.085 0.000 1.032 143 L CA 0.175 55.109 54.840 0.157 0.000 0.810 143 L CB 1.179 43.371 42.059 0.222 0.000 1.205 143 L HN 0.527 nan 8.230 nan 0.000 0.422 144 V N 5.816 125.787 119.914 0.095 0.000 2.326 144 V HA 0.485 4.605 4.120 0.000 0.000 0.281 144 V C -0.092 176.113 176.094 0.185 0.000 1.015 144 V CA -0.679 61.648 62.300 0.046 0.000 0.823 144 V CB 1.072 32.890 31.823 -0.007 0.000 1.009 144 V HN 0.735 nan 8.190 nan 0.000 0.436 145 K N 2.737 123.206 120.400 0.114 0.000 2.316 145 K HA 0.661 4.981 4.320 0.000 0.000 0.251 145 K C 0.704 177.391 176.600 0.145 0.000 0.934 145 K CA 0.111 56.493 56.287 0.158 0.000 0.802 145 K CB 1.827 34.435 32.500 0.180 0.000 1.171 145 K HN 0.884 nan 8.250 nan 0.000 0.426 146 G N 2.578 111.442 108.800 0.107 0.000 2.171 146 G HA2 -0.261 3.699 3.960 0.000 0.000 0.238 146 G HA3 -0.261 3.699 3.960 0.000 0.000 0.238 146 G C -0.759 174.212 174.900 0.118 0.000 1.039 146 G CA 0.802 45.946 45.100 0.072 0.000 0.759 146 G HN 0.620 nan 8.290 nan 0.000 0.501 147 Y N -1.806 118.526 120.300 0.053 0.000 2.457 147 Y HA 0.872 5.422 4.550 0.000 0.000 0.333 147 Y C -0.505 175.564 175.900 0.281 0.000 1.119 147 Y CA -3.003 55.103 58.100 0.011 0.000 1.143 147 Y CB 1.514 39.777 38.460 -0.328 0.000 1.230 147 Y HN 0.412 nan 8.280 nan 0.000 0.469 148 F N 4.255 124.371 119.950 0.276 0.000 2.635 148 F HA 0.607 5.135 4.527 0.000 0.000 0.314 148 F C -2.893 173.152 175.800 0.410 0.000 1.119 148 F CA -2.239 55.958 58.000 0.327 0.000 1.000 148 F CB 2.268 41.377 39.000 0.182 0.000 1.278 148 F HN 0.452 nan 8.300 nan 0.000 0.446 149 P HA 0.171 nan 4.420 nan 0.000 0.312 149 P C -0.871 176.398 177.300 -0.052 0.000 1.308 149 P CA -0.189 62.480 63.100 -0.719 0.000 0.743 149 P CB 0.801 32.056 31.700 -0.741 0.000 1.364 150 E N -0.431 119.586 120.200 -0.305 0.000 2.404 150 E HA 0.206 4.556 4.350 0.000 0.000 0.261 150 E C 0.336 176.905 176.600 -0.052 0.000 1.074 150 E CA 0.413 56.725 56.400 -0.147 0.000 0.917 150 E CB 0.429 29.918 29.700 -0.352 0.000 0.965 150 E HN 0.437 nan 8.360 nan 0.000 0.433 151 S N -0.241 115.459 115.700 0.000 0.000 2.709 151 S HA 0.700 5.170 4.470 0.000 0.000 0.302 151 S C -0.193 174.433 174.600 0.043 0.000 1.127 151 S CA -0.883 57.336 58.200 0.032 0.000 0.905 151 S CB 1.439 64.629 63.200 -0.017 0.000 1.151 151 S HN 0.321 nan 8.310 nan 0.000 0.510 152 V N -1.777 118.090 119.914 -0.078 0.000 2.815 152 V HA 0.868 4.989 4.120 0.000 0.000 0.314 152 V C -0.598 175.434 176.094 -0.103 0.000 1.064 152 V CA -0.534 61.663 62.300 -0.171 0.000 0.952 152 V CB 1.358 32.879 31.823 -0.504 0.000 1.020 152 V HN 0.948 nan 8.190 nan 0.000 0.439 153 T N 2.800 117.296 114.554 -0.097 0.000 2.792 153 T HA 0.697 5.047 4.350 0.000 0.000 0.280 153 T C -0.180 174.458 174.700 -0.103 0.000 0.990 153 T CA -0.283 61.773 62.100 -0.072 0.000 0.960 153 T CB 1.452 70.287 68.868 -0.053 0.000 0.939 153 T HN 0.707 nan 8.240 nan 0.000 0.439 163 S N -0.331 115.396 115.700 0.045 0.000 3.587 163 S HA -0.168 4.302 4.470 0.000 0.000 0.337 163 S C 1.325 175.946 174.600 0.035 0.000 1.119 163 S CA 1.787 60.002 58.200 0.026 0.000 0.976 163 S CB -1.377 61.836 63.200 0.022 0.000 0.922 163 S HN 1.150 nan 8.310 nan 0.000 0.503 164 G N -0.250 108.584 108.800 0.057 0.000 2.205 164 G HA2 -0.387 3.573 3.960 0.000 0.000 0.261 164 G HA3 -0.387 3.573 3.960 0.000 0.000 0.261 164 G C 1.092 176.025 174.900 0.055 0.000 0.980 164 G CA 1.191 46.326 45.100 0.059 0.000 0.632 164 G HN 1.697 nan 8.290 nan 0.000 0.533 165 S N -0.413 115.320 115.700 0.056 0.000 2.383 165 S HA 0.147 4.617 4.470 0.000 0.000 0.229 165 S C 1.239 175.863 174.600 0.040 0.000 1.030 165 S CA 1.147 59.373 58.200 0.044 0.000 1.002 165 S CB -0.092 63.136 63.200 0.046 0.000 0.829 165 S HN 0.653 nan 8.310 nan 0.000 0.467 166 L N 2.300 123.562 121.223 0.064 0.000 2.288 166 L HA 0.383 4.723 4.340 0.000 0.000 0.283 166 L C 0.493 177.377 176.870 0.023 0.000 1.072 166 L CA -0.328 54.530 54.840 0.031 0.000 0.862 166 L CB 1.125 43.207 42.059 0.038 0.000 1.245 166 L HN 0.176 nan 8.230 nan 0.000 0.432 167 S N 0.885 116.574 115.700 -0.018 0.000 2.481 167 S HA 0.036 4.506 4.470 0.000 0.000 0.243 167 S C 0.723 175.254 174.600 -0.115 0.000 1.152 167 S CA -0.336 57.827 58.200 -0.062 0.000 1.168 167 S CB 0.124 63.299 63.200 -0.041 0.000 0.835 167 S HN 0.540 nan 8.310 nan 0.000 0.474 168 S N 2.241 117.864 115.700 -0.128 0.000 4.120 168 S HA 0.395 4.865 4.470 0.000 0.000 0.215 168 S C 0.256 174.741 174.600 -0.192 0.000 1.347 168 S CA 0.500 58.623 58.200 -0.128 0.000 0.889 168 S CB -1.333 61.806 63.200 -0.102 0.000 1.585 168 S HN 0.919 nan 8.310 nan 0.000 0.447 172 H N 1.906 120.866 119.070 -0.183 0.000 2.489 172 H HA 0.590 5.146 4.556 0.000 0.000 0.343 172 H C -0.621 174.465 175.328 -0.403 0.000 1.086 172 H CA -0.428 55.404 56.048 -0.361 0.000 1.198 172 H CB 2.314 31.757 29.762 -0.531 0.000 1.490 172 H HN 0.578 nan 8.280 nan 0.000 0.504 173 T N 4.870 119.258 114.554 -0.276 0.000 2.770 173 T HA 0.288 4.638 4.350 0.000 0.000 0.297 173 T C 0.035 174.584 174.700 -0.252 0.000 0.997 173 T CA -0.545 61.467 62.100 -0.145 0.000 0.949 173 T CB -0.208 68.643 68.868 -0.029 0.000 0.941 173 T HN 0.191 nan 8.240 nan 0.000 0.457 174 F N 3.969 123.991 119.950 0.120 0.000 2.404 174 F HA 0.391 4.918 4.527 0.000 0.000 0.345 174 F C -1.776 174.080 175.800 0.093 0.000 1.110 174 F CA -2.657 55.399 58.000 0.094 0.000 1.130 174 F CB 0.250 39.302 39.000 0.086 0.000 1.129 174 F HN 0.317 nan 8.300 nan 0.000 0.500 175 P HA 0.045 nan 4.420 nan 0.000 0.265 175 P C -0.634 176.779 177.300 0.189 0.000 1.187 175 P CA -0.118 63.081 63.100 0.165 0.000 0.766 175 P CB 0.405 32.184 31.700 0.132 0.000 0.820 176 A N 3.740 126.663 122.820 0.172 0.000 2.445 176 A HA 0.367 4.687 4.320 0.000 0.000 0.242 176 A C -0.193 177.524 177.584 0.223 0.000 1.075 176 A CA -0.037 52.127 52.037 0.210 0.000 0.777 176 A CB -0.332 18.774 19.000 0.176 0.000 1.013 176 A HN 0.527 nan 8.150 nan 0.000 0.493 177 L N 1.894 123.245 121.223 0.213 0.000 2.346 177 L HA 0.445 4.785 4.340 0.000 0.000 0.276 177 L C -0.506 176.423 176.870 0.097 0.000 1.006 177 L CA -0.880 54.051 54.840 0.152 0.000 0.817 177 L CB 1.713 43.824 42.059 0.086 0.000 1.272 177 L HN 0.710 nan 8.230 nan 0.000 0.421 178 L N 3.305 124.528 121.223 -0.001 0.000 2.326 178 L HA 0.412 4.752 4.340 0.000 0.000 0.278 178 L C -0.624 176.146 176.870 -0.167 0.000 1.092 178 L CA 0.483 55.160 54.840 -0.272 0.000 0.810 178 L CB 0.841 42.712 42.059 -0.313 0.000 1.153 178 L HN 0.537 nan 8.230 nan 0.000 0.439 179 Q N 4.027 123.708 119.800 -0.198 0.000 2.483 179 Q HA 0.365 4.706 4.340 0.000 0.000 0.245 179 Q C -0.590 175.334 176.000 -0.127 0.000 0.902 179 Q CA 0.136 55.868 55.803 -0.118 0.000 0.767 179 Q CB 1.787 30.482 28.738 -0.072 0.000 1.341 179 Q HN 1.061 nan 8.270 nan 0.000 0.453 184 L N 0.714 121.774 121.223 -0.271 0.000 2.323 184 L HA 0.683 5.023 4.340 0.000 0.000 0.265 184 L C -0.814 175.833 176.870 -0.372 0.000 1.012 184 L CA -1.475 53.234 54.840 -0.218 0.000 0.820 184 L CB 1.820 43.818 42.059 -0.101 0.000 1.334 184 L HN 0.009 nan 8.230 nan 0.000 0.427 185 Y N -0.258 119.862 120.300 -0.301 0.000 2.352 185 Y HA 0.513 5.063 4.550 0.000 0.000 0.326 185 Y C 0.224 175.851 175.900 -0.454 0.000 1.166 185 Y CA -0.345 57.462 58.100 -0.488 0.000 1.182 185 Y CB 2.080 39.982 38.460 -0.930 0.000 1.216 185 Y HN 0.375 nan 8.280 nan 0.000 0.474 186 T N 4.583 119.138 114.554 0.002 0.000 2.881 186 T HA 0.636 4.986 4.350 0.000 0.000 0.290 186 T C -0.767 174.064 174.700 0.219 0.000 1.000 186 T CA -0.794 61.385 62.100 0.132 0.000 0.978 186 T CB 1.025 69.952 68.868 0.098 0.000 0.997 186 T HN 0.563 nan 8.240 nan 0.000 0.443 187 M N 0.759 120.539 119.600 0.301 0.000 2.704 187 M HA 0.926 5.406 4.480 0.000 0.000 0.284 187 M C -0.738 175.703 176.300 0.235 0.000 1.275 187 M CA -0.757 54.704 55.300 0.269 0.000 0.811 187 M CB 1.734 34.514 32.600 0.300 0.000 1.741 187 M HN 0.469 nan 8.290 nan 0.000 0.458 188 S N -0.625 115.242 115.700 0.277 0.000 2.618 188 S HA 0.913 5.383 4.470 0.000 0.000 0.277 188 S C -1.079 173.789 174.600 0.446 0.000 1.138 188 S CA -0.572 57.806 58.200 0.297 0.000 0.844 188 S CB 1.538 64.862 63.200 0.208 0.000 1.127 188 S HN 1.165 nan 8.310 nan 0.000 0.474 189 S N 0.571 116.533 115.700 0.437 0.000 2.548 189 S HA 0.772 5.242 4.470 0.000 0.000 0.276 189 S C -0.937 173.981 174.600 0.529 0.000 1.129 189 S CA -0.318 58.174 58.200 0.487 0.000 0.931 189 S CB 1.272 64.753 63.200 0.468 0.000 1.068 189 S HN 1.481 nan 8.310 nan 0.000 0.480 190 S N 2.763 118.689 115.700 0.376 0.000 2.566 190 S HA 0.895 5.365 4.470 0.000 0.000 0.298 190 S C -0.899 173.502 174.600 -0.330 0.000 1.083 190 S CA -0.694 57.567 58.200 0.102 0.000 0.978 190 S CB 1.629 64.974 63.200 0.241 0.000 1.073 190 S HN 1.029 nan 8.310 nan 0.000 0.491 191 V N 1.075 120.573 119.914 -0.693 0.000 3.007 191 V HA 0.779 4.899 4.120 0.000 0.000 0.311 191 V C -1.179 174.615 176.094 -0.500 0.000 1.120 191 V CA -0.202 61.618 62.300 -0.801 0.000 0.980 191 V CB 2.444 33.413 31.823 -1.424 0.000 1.033 191 V HN 1.146 nan 8.190 nan 0.000 0.429 192 T N 4.937 119.282 114.554 -0.348 0.000 2.812 192 T HA 0.670 5.020 4.350 0.000 0.000 0.282 192 T C -0.718 173.875 174.700 -0.179 0.000 0.990 192 T CA -0.275 61.695 62.100 -0.218 0.000 0.960 192 T CB 1.296 70.091 68.868 -0.121 0.000 0.948 192 T HN 1.128 nan 8.240 nan 0.000 0.438 193 V N 1.719 121.549 119.914 -0.139 0.000 2.914 193 V HA 0.836 4.956 4.120 0.000 0.000 0.314 193 V C -3.082 173.009 176.094 -0.006 0.000 1.084 193 V CA -3.375 58.886 62.300 -0.064 0.000 0.963 193 V CB 1.762 33.563 31.823 -0.037 0.000 1.025 193 V HN 0.479 nan 8.190 nan 0.000 0.432 194 P HA 0.183 nan 4.420 nan 0.000 0.268 194 P C 0.949 178.299 177.300 0.084 0.000 1.205 194 P CA 0.396 63.520 63.100 0.040 0.000 0.771 194 P CB 0.900 32.620 31.700 0.033 0.000 0.858 195 S N 0.673 116.425 115.700 0.086 0.000 2.474 195 S HA -0.073 4.398 4.470 0.000 0.000 0.235 195 S C 0.954 175.613 174.600 0.098 0.000 0.997 195 S CA 0.512 58.786 58.200 0.124 0.000 0.949 195 S CB -1.045 62.214 63.200 0.098 0.000 0.766 195 S HN 0.589 nan 8.310 nan 0.000 0.517 199 W N 4.613 125.919 121.300 0.009 0.000 2.606 199 W HA 0.751 5.411 4.660 0.000 0.000 0.332 199 W C -2.765 173.763 176.519 0.015 0.000 1.052 199 W CA -2.051 55.304 57.345 0.017 0.000 1.223 199 W CB 1.916 31.387 29.460 0.018 0.000 1.383 199 W HN 0.123 nan 8.180 nan 0.000 0.524 203 E N 2.216 122.394 120.200 -0.037 0.000 2.369 203 E HA 0.549 4.899 4.350 0.000 0.000 0.270 203 E C -1.042 175.629 176.600 0.119 0.000 0.909 203 E CA -0.672 55.752 56.400 0.039 0.000 0.775 203 E CB 1.934 31.679 29.700 0.074 0.000 1.270 203 E HN 0.372 nan 8.360 nan 0.000 0.445 204 T N -1.371 113.265 114.554 0.137 0.000 2.884 204 T HA 0.369 4.719 4.350 0.000 0.000 0.298 204 T C -0.026 174.852 174.700 0.297 0.000 0.998 204 T CA -0.621 61.605 62.100 0.210 0.000 1.124 204 T CB 0.501 69.450 68.868 0.136 0.000 0.931 204 T HN 0.109 nan 8.240 nan 0.000 0.531 205 V N 3.614 123.775 119.914 0.410 0.000 2.487 205 V HA 0.592 4.712 4.120 0.000 0.000 0.298 205 V C 0.289 176.560 176.094 0.296 0.000 1.028 205 V CA -0.598 61.894 62.300 0.321 0.000 0.860 205 V CB 1.894 33.834 31.823 0.195 0.000 0.991 205 V HN 1.204 nan 8.190 nan 0.000 0.427 209 S N 2.250 117.688 115.700 -0.436 0.000 2.566 209 S HA 0.730 5.200 4.470 0.000 0.000 0.324 209 S C -0.620 173.831 174.600 -0.249 0.000 1.081 209 S CA -0.308 57.738 58.200 -0.257 0.000 1.105 209 S CB 0.796 63.895 63.200 -0.167 0.000 0.981 209 S HN 1.177 nan 8.310 nan 0.000 0.464 210 V N 4.961 124.748 119.914 -0.211 0.000 2.311 210 V HA 0.658 4.778 4.120 0.000 0.000 0.275 210 V C 0.426 176.435 176.094 -0.140 0.000 1.022 210 V CA -0.676 61.507 62.300 -0.195 0.000 0.830 210 V CB 0.772 32.470 31.823 -0.209 0.000 1.012 210 V HN 0.966 nan 8.190 nan 0.000 0.452 211 A N 3.771 126.520 122.820 -0.118 0.000 2.274 211 A HA 0.575 4.895 4.320 0.000 0.000 0.309 211 A C -0.147 177.415 177.584 -0.037 0.000 1.226 211 A CA -0.365 51.628 52.037 -0.073 0.000 0.853 211 A CB 0.190 19.149 19.000 -0.067 0.000 1.146 211 A HN 0.956 nan 8.150 nan 0.000 0.518 212 H N 4.746 123.730 119.070 -0.143 0.000 2.541 212 H HA 0.260 4.816 4.556 0.000 0.000 0.246 212 H C -2.191 173.088 175.328 -0.082 0.000 1.341 212 H CA -1.851 54.111 56.048 -0.143 0.000 1.469 212 H CB 1.246 30.911 29.762 -0.162 0.000 1.472 212 H HN 0.416 nan 8.280 nan 0.000 0.503 213 P HA -0.170 nan 4.420 nan 0.000 0.216 213 P C 1.430 178.573 177.300 -0.261 0.000 1.150 213 P CA 1.674 64.663 63.100 -0.184 0.000 0.843 213 P CB 0.230 31.849 31.700 -0.135 0.000 0.787 214 A N -0.007 122.534 122.820 -0.465 0.000 1.933 214 A HA -0.165 4.155 4.320 0.000 0.000 0.218 214 A C 2.201 179.621 177.584 -0.273 0.000 1.175 214 A CA 2.252 54.059 52.037 -0.382 0.000 0.628 214 A CB -1.386 17.362 19.000 -0.419 0.000 0.814 214 A HN 0.362 nan 8.150 nan 0.000 0.444 215 S N -1.856 113.646 115.700 -0.331 0.000 2.577 215 S HA 0.251 4.721 4.470 0.000 0.000 0.219 215 S C 0.550 175.145 174.600 -0.008 0.000 0.962 215 S CA 0.788 58.976 58.200 -0.020 0.000 0.921 215 S CB -0.410 62.935 63.200 0.241 0.000 0.789 215 S HN 0.842 nan 8.310 nan 0.000 0.497 216 S N 0.502 116.164 115.700 -0.063 0.000 3.698 216 S HA -0.122 4.348 4.470 0.000 0.000 0.338 216 S C -0.011 174.582 174.600 -0.011 0.000 1.089 216 S CA 1.017 59.195 58.200 -0.037 0.000 0.991 216 S CB -2.391 60.796 63.200 -0.023 0.000 0.909 216 S HN 0.803 nan 8.310 nan 0.000 0.485 217 T N 1.736 116.293 114.554 0.003 0.000 2.841 217 T HA 0.620 4.970 4.350 0.000 0.000 0.283 217 T C -0.069 174.629 174.700 -0.003 0.000 1.000 217 T CA -0.512 61.598 62.100 0.016 0.000 0.977 217 T CB 2.072 70.972 68.868 0.055 0.000 0.979 217 T HN 0.109 nan 8.240 nan 0.000 0.446 218 T N 2.190 116.730 114.554 -0.023 0.000 2.861 218 T HA 0.636 4.986 4.350 0.000 0.000 0.287 218 T C -0.756 173.912 174.700 -0.054 0.000 1.003 218 T CA -0.572 61.501 62.100 -0.045 0.000 0.977 218 T CB 1.458 70.298 68.868 -0.047 0.000 0.996 218 T HN 0.388 nan 8.240 nan 0.000 0.448 219 V N 3.466 123.332 119.914 -0.080 0.000 2.531 219 V HA 0.470 4.590 4.120 0.000 0.000 0.301 219 V C -0.998 175.032 176.094 -0.108 0.000 1.034 219 V CA -0.967 61.282 62.300 -0.085 0.000 0.865 219 V CB 2.061 33.824 31.823 -0.100 0.000 0.995 219 V HN 0.854 nan 8.190 nan 0.000 0.424 220 D N 4.193 124.541 120.400 -0.086 0.000 2.256 220 D HA 0.514 5.154 4.640 0.000 0.000 0.246 220 D C -0.630 175.627 176.300 -0.072 0.000 1.042 220 D CA -0.651 53.292 54.000 -0.096 0.000 0.841 220 D CB 2.321 43.081 40.800 -0.067 0.000 1.223 220 D HN 0.259 nan 8.370 nan 0.000 0.470 221 K N 1.635 121.983 120.400 -0.088 0.000 2.376 221 K HA 0.320 4.641 4.320 0.000 0.000 0.257 221 K C -0.185 176.420 176.600 0.010 0.000 0.939 221 K CA -0.651 55.618 56.287 -0.030 0.000 0.809 221 K CB 2.421 34.903 32.500 -0.030 0.000 1.121 221 K HN 0.193 nan 8.250 nan 0.000 0.425 222 K N 3.213 123.650 120.400 0.062 0.000 2.276 222 K HA 0.243 4.564 4.320 0.000 0.000 0.285 222 K C 0.282 176.994 176.600 0.187 0.000 1.062 222 K CA -0.540 55.823 56.287 0.128 0.000 0.918 222 K CB 0.610 33.182 32.500 0.119 0.000 1.055 222 K HN 0.239 nan 8.250 nan 0.000 0.477 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.203 63.100 0.171 0.000 0.800 227 P CB 0.000 31.632 31.700 -0.114 0.000 0.726