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 3cfc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSTSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLELPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 I N 0.831 121.386 120.570 -0.025 0.000 2.354 2 I HA 0.384 4.554 4.170 0.001 0.000 0.292 2 I C -0.202 175.902 176.117 -0.023 0.000 0.989 2 I CA -0.968 60.322 61.300 -0.018 0.000 1.188 2 I CB 1.681 39.667 38.000 -0.024 0.000 1.342 2 I HN -0.011 nan 8.210 nan 0.000 0.457 3 V N 7.003 126.915 119.914 -0.004 0.000 2.439 3 V HA 0.369 4.489 4.120 0.001 0.000 0.282 3 V C 0.233 176.329 176.094 0.003 0.000 1.039 3 V CA -0.482 61.819 62.300 0.002 0.000 0.913 3 V CB 1.413 33.244 31.823 0.014 0.000 0.983 3 V HN 0.560 nan 8.190 nan 0.000 0.460 4 M N 3.956 123.553 119.600 -0.004 0.000 2.167 4 M HA 0.445 4.926 4.480 0.001 0.000 0.333 4 M C -0.305 176.005 176.300 0.016 0.000 1.030 4 M CA -0.131 55.163 55.300 -0.010 0.000 0.963 4 M CB 1.257 33.816 32.600 -0.069 0.000 1.589 4 M HN 0.557 nan 8.290 nan 0.000 0.431 5 T N 4.130 118.701 114.554 0.028 0.000 2.824 5 T HA 0.656 5.006 4.350 0.001 0.000 0.282 5 T C -0.316 174.411 174.700 0.045 0.000 0.993 5 T CA -0.672 61.451 62.100 0.038 0.000 0.967 5 T CB 1.915 70.806 68.868 0.038 0.000 0.960 5 T HN 0.550 nan 8.240 nan 0.000 0.441 6 Q N 0.960 120.786 119.800 0.044 0.000 2.451 6 Q HA 0.757 5.098 4.340 0.001 0.000 0.281 6 Q C -0.765 175.259 176.000 0.041 0.000 1.099 6 Q CA -1.265 54.569 55.803 0.052 0.000 0.806 6 Q CB 2.189 30.954 28.738 0.045 0.000 1.419 6 Q HN 0.766 nan 8.270 nan 0.000 0.427 7 A N 0.612 123.462 122.820 0.049 0.000 2.462 7 A HA 0.460 4.781 4.320 0.001 0.000 0.243 7 A C 0.921 178.514 177.584 0.016 0.000 1.076 7 A CA 0.451 52.521 52.037 0.056 0.000 0.773 7 A CB 0.243 19.290 19.000 0.077 0.000 1.010 7 A HN 0.908 nan 8.150 nan 0.000 0.493 8 A N 1.657 124.496 122.820 0.032 0.000 2.067 8 A HA 0.322 4.643 4.320 0.001 0.000 0.219 8 A C 0.247 177.561 177.584 -0.450 0.000 1.158 8 A CA 1.015 52.958 52.037 -0.156 0.000 0.661 8 A CB -0.308 18.679 19.000 -0.021 0.000 0.801 8 A HN 0.690 nan 8.150 nan 0.000 0.452 9 F N -1.387 118.571 119.950 0.014 0.000 2.601 9 F HA 0.473 5.000 4.527 0.001 0.000 0.309 9 F C 0.447 176.259 175.800 0.019 0.000 1.089 9 F CA -0.607 57.406 58.000 0.020 0.000 0.940 9 F CB 1.840 40.853 39.000 0.020 0.000 1.273 9 F HN 0.010 nan 8.300 nan 0.000 0.450 10 S N 0.310 116.120 115.700 0.183 0.000 2.745 10 S HA 0.599 5.070 4.470 0.001 0.000 0.292 10 S C -0.769 173.901 174.600 0.117 0.000 1.133 10 S CA -1.098 57.166 58.200 0.108 0.000 0.998 10 S CB 0.982 64.208 63.200 0.043 0.000 1.087 10 S HN 0.545 nan 8.310 nan 0.000 0.551 11 N N 0.542 119.283 118.700 0.069 0.000 2.508 11 N HA 0.420 5.161 4.740 0.001 0.000 0.264 11 N C -2.989 172.559 175.510 0.063 0.000 1.216 11 N CA -1.586 51.498 53.050 0.058 0.000 0.943 11 N CB -1.050 37.457 38.487 0.034 0.000 1.113 11 N HN 0.334 nan 8.380 nan 0.000 0.447 12 P HA 0.091 nan 4.420 nan 0.000 0.271 12 P C -0.461 176.874 177.300 0.058 0.000 1.216 12 P CA -0.544 62.610 63.100 0.091 0.000 0.771 12 P CB 0.608 32.382 31.700 0.124 0.000 0.864 13 V N -0.007 119.934 119.914 0.045 0.000 2.769 13 V HA 0.756 4.876 4.120 0.001 0.000 0.312 13 V C 0.168 176.265 176.094 0.006 0.000 1.058 13 V CA -0.803 61.504 62.300 0.012 0.000 0.952 13 V CB 1.338 33.151 31.823 -0.016 0.000 1.019 13 V HN 0.638 nan 8.190 nan 0.000 0.445 14 T N 1.411 115.959 114.554 -0.010 0.000 2.889 14 T HA 0.560 4.910 4.350 0.001 0.000 0.291 14 T C -0.140 174.541 174.700 -0.033 0.000 0.995 14 T CA -0.524 61.562 62.100 -0.023 0.000 1.092 14 T CB 1.166 70.020 68.868 -0.023 0.000 0.954 14 T HN 0.919 nan 8.240 nan 0.000 0.506 15 L N 3.313 124.513 121.223 -0.039 0.000 2.578 15 L HA 0.357 4.697 4.340 0.001 0.000 0.279 15 L C 1.457 178.303 176.870 -0.041 0.000 1.227 15 L CA 2.277 57.093 54.840 -0.040 0.000 0.900 15 L CB -0.370 41.663 42.059 -0.043 0.000 1.144 15 L HN 1.202 nan 8.230 nan 0.000 0.496 16 G N 1.446 110.218 108.800 -0.046 0.000 2.213 16 G HA2 -0.265 3.695 3.960 0.001 0.000 0.236 16 G HA3 -0.265 3.695 3.960 0.001 0.000 0.236 16 G C 0.340 175.207 174.900 -0.056 0.000 0.991 16 G CA 0.380 45.452 45.100 -0.048 0.000 0.629 16 G HN 0.999 nan 8.290 nan 0.000 0.517 17 T N -1.297 113.222 114.554 -0.058 0.000 2.910 17 T HA 0.752 5.103 4.350 0.001 0.000 0.279 17 T C 0.362 175.011 174.700 -0.085 0.000 0.989 17 T CA 0.391 62.455 62.100 -0.061 0.000 0.968 17 T CB 1.946 70.786 68.868 -0.047 0.000 1.135 17 T HN 0.476 nan 8.240 nan 0.000 0.562 18 S N 0.170 115.817 115.700 -0.088 0.000 2.616 18 S HA 0.738 5.208 4.470 0.001 0.000 0.277 18 S C -0.157 174.374 174.600 -0.116 0.000 1.234 18 S CA -0.736 57.393 58.200 -0.118 0.000 1.028 18 S CB 0.968 64.102 63.200 -0.110 0.000 0.988 18 S HN 1.106 nan 8.310 nan 0.000 0.522 19 A N 1.642 124.368 122.820 -0.157 0.000 2.413 19 A HA 0.855 5.175 4.320 0.001 0.000 0.307 19 A C -0.455 177.020 177.584 -0.182 0.000 1.087 19 A CA -0.777 51.168 52.037 -0.154 0.000 0.750 19 A CB 1.445 20.340 19.000 -0.175 0.000 1.296 19 A HN 0.943 nan 8.150 nan 0.000 0.423 20 S N 0.754 116.365 115.700 -0.149 0.000 2.548 20 S HA 0.773 5.243 4.470 0.001 0.000 0.276 20 S C -1.038 173.486 174.600 -0.128 0.000 1.129 20 S CA -0.487 57.621 58.200 -0.154 0.000 0.931 20 S CB 0.901 64.040 63.200 -0.102 0.000 1.068 20 S HN 0.620 nan 8.310 nan 0.000 0.480 21 I N 2.570 123.043 120.570 -0.162 0.000 2.436 21 I HA 0.404 4.575 4.170 0.001 0.000 0.289 21 I C -0.146 176.007 176.117 0.060 0.000 1.010 21 I CA -0.536 60.717 61.300 -0.078 0.000 1.098 21 I CB 2.308 40.213 38.000 -0.159 0.000 1.266 21 I HN 0.641 nan 8.210 nan 0.000 0.434 22 S N 4.261 120.044 115.700 0.138 0.000 2.617 22 S HA 0.544 5.015 4.470 0.001 0.000 0.283 22 S C -0.827 173.953 174.600 0.299 0.000 1.189 22 S CA -0.550 57.770 58.200 0.201 0.000 1.036 22 S CB 1.901 65.165 63.200 0.108 0.000 1.014 22 S HN 0.732 nan 8.310 nan 0.000 0.522 23 c N 2.817 121.619 118.600 0.337 0.000 2.782 23 c HA 0.674 5.245 4.570 0.001 0.000 0.328 23 c C -1.135 173.096 174.090 0.235 0.000 1.145 23 c CA -0.637 55.839 56.329 0.245 0.000 1.358 23 c CB 0.787 43.373 42.510 0.128 0.000 1.841 23 c HN 1.013 nan 8.230 nan 0.000 0.477 24 R N 2.929 123.513 120.500 0.140 0.000 2.599 24 R HA 0.684 5.024 4.340 0.001 0.000 0.295 24 R C -0.304 176.066 176.300 0.116 0.000 0.963 24 R CA -0.163 55.990 56.100 0.087 0.000 0.883 24 R CB 2.309 32.627 30.300 0.031 0.000 1.171 24 R HN 0.908 nan 8.270 nan 0.000 0.450 25 S N -0.389 115.400 115.700 0.148 0.000 2.681 25 S HA 0.202 4.672 4.470 0.001 0.000 0.299 25 S C 1.155 175.788 174.600 0.056 0.000 1.113 25 S CA -0.617 57.654 58.200 0.117 0.000 1.013 25 S CB 1.714 65.035 63.200 0.201 0.000 1.076 25 S HN 0.694 nan 8.310 nan 0.000 0.534 26 T N -1.534 113.044 114.554 0.039 0.000 2.951 26 T HA 0.012 4.363 4.350 0.001 0.000 0.268 26 T C 1.322 176.036 174.700 0.024 0.000 1.073 26 T CA 1.061 63.175 62.100 0.023 0.000 1.134 26 T CB -0.558 68.320 68.868 0.017 0.000 0.884 26 T HN 0.892 nan 8.240 nan 0.000 0.479 27 S N 0.899 116.652 115.700 0.088 0.000 2.661 27 S HA 0.093 4.564 4.470 0.001 0.000 0.275 27 S C 1.260 175.899 174.600 0.064 0.000 1.075 27 S CA -0.096 58.142 58.200 0.063 0.000 1.251 27 S CB -0.451 62.777 63.200 0.046 0.000 1.167 27 S HN 0.545 nan 8.310 nan 0.000 0.648 28 N N 2.128 120.881 118.700 0.089 0.000 2.398 28 N HA 0.288 5.028 4.740 0.001 0.000 0.188 28 N C 1.306 176.853 175.510 0.062 0.000 1.122 28 N CA 0.846 53.944 53.050 0.080 0.000 0.866 28 N CB -0.251 38.300 38.487 0.107 0.000 0.970 28 N HN 0.728 nan 8.380 nan 0.000 0.462 29 G N -0.101 108.734 108.800 0.057 0.000 2.176 29 G HA2 -0.248 3.712 3.960 0.001 0.000 0.253 29 G HA3 -0.248 3.712 3.960 0.001 0.000 0.253 29 G C -0.212 174.684 174.900 -0.008 0.000 0.979 29 G CA 0.206 45.322 45.100 0.027 0.000 0.641 29 G HN 0.388 nan 8.290 nan 0.000 0.530 30 I N 1.653 122.203 120.570 -0.033 0.000 2.385 30 I HA 0.419 4.589 4.170 0.001 0.000 0.294 30 I C 0.195 176.142 176.117 -0.285 0.000 0.988 30 I CA -0.508 60.660 61.300 -0.219 0.000 1.265 30 I CB 1.810 39.580 38.000 -0.384 0.000 1.388 30 I HN -0.019 nan 8.210 nan 0.000 0.480 31 T N 5.536 119.913 114.554 -0.295 0.000 2.743 31 T HA 0.292 4.642 4.350 0.001 0.000 0.292 31 T C -0.301 174.218 174.700 -0.302 0.000 0.972 31 T CA -0.172 61.832 62.100 -0.161 0.000 0.967 31 T CB 0.059 68.911 68.868 -0.027 0.000 0.926 31 T HN 0.216 nan 8.240 nan 0.000 0.459 32 Y N 3.345 123.643 120.300 -0.004 0.000 2.830 32 Y HA 0.381 4.932 4.550 0.001 0.000 0.371 32 Y C 0.115 175.996 175.900 -0.033 0.000 1.246 32 Y CA -0.826 57.283 58.100 0.014 0.000 1.890 32 Y CB -0.232 38.243 38.460 0.026 0.000 1.995 32 Y HN 0.432 nan 8.280 nan 0.000 0.430 33 L N 2.348 123.531 121.223 -0.067 0.000 2.317 33 L HA 0.533 4.874 4.340 0.001 0.000 0.281 33 L C -0.872 175.997 176.870 -0.002 0.000 1.024 33 L CA -1.019 53.680 54.840 -0.234 0.000 0.810 33 L CB 0.460 42.159 42.059 -0.601 0.000 1.240 33 L HN 0.266 nan 8.230 nan 0.000 0.427 34 Y N 1.727 121.912 120.300 -0.192 0.000 2.581 34 Y HA 0.796 5.346 4.550 0.001 0.000 0.345 34 Y C -1.889 173.940 175.900 -0.119 0.000 1.036 34 Y CA -1.829 56.269 58.100 -0.003 0.000 1.042 34 Y CB 0.902 39.463 38.460 0.169 0.000 1.289 34 Y HN 0.569 nan 8.280 nan 0.000 0.471 35 W N 2.809 124.279 121.300 0.284 0.000 2.785 35 W HA 0.632 5.292 4.660 0.001 0.000 0.333 35 W C -1.330 175.386 176.519 0.329 0.000 1.062 35 W CA -0.793 56.661 57.345 0.183 0.000 1.233 35 W CB 1.787 31.338 29.460 0.152 0.000 1.413 35 W HN 0.639 nan 8.180 nan 0.000 0.489 36 Y N 0.979 121.543 120.300 0.439 0.000 2.609 36 Y HA 0.881 5.432 4.550 0.001 0.000 0.342 36 Y C -1.780 174.265 175.900 0.241 0.000 1.058 36 Y CA -2.037 56.242 58.100 0.300 0.000 1.055 36 Y CB 1.075 39.678 38.460 0.238 0.000 1.292 36 Y HN 0.308 nan 8.280 nan 0.000 0.476 37 L N 2.197 123.557 121.223 0.228 0.000 2.365 37 L HA 0.565 4.906 4.340 0.001 0.000 0.273 37 L C -1.159 175.763 176.870 0.088 0.000 1.000 37 L CA -0.726 54.063 54.840 -0.084 0.000 0.819 37 L CB 2.253 44.120 42.059 -0.320 0.000 1.284 37 L HN 0.887 nan 8.230 nan 0.000 0.418 38 Q N 3.873 123.718 119.800 0.075 0.000 2.357 38 Q HA 0.427 4.767 4.340 0.001 0.000 0.266 38 Q C -1.110 174.891 176.000 0.003 0.000 1.021 38 Q CA -0.518 55.344 55.803 0.097 0.000 0.784 38 Q CB 1.086 29.951 28.738 0.212 0.000 1.243 38 Q HN 0.651 nan 8.270 nan 0.000 0.465 39 K N 3.564 123.955 120.400 -0.015 0.000 2.126 39 K HA 0.380 4.700 4.320 0.001 0.000 0.257 39 K C -2.341 174.262 176.600 0.006 0.000 1.007 39 K CA -1.971 54.305 56.287 -0.019 0.000 0.928 39 K CB 0.587 33.077 32.500 -0.016 0.000 1.013 39 K HN 0.458 nan 8.250 nan 0.000 0.473 40 P HA -0.025 nan 4.420 nan 0.000 0.261 40 P C 0.266 177.574 177.300 0.013 0.000 1.203 40 P CA 0.655 63.767 63.100 0.019 0.000 0.767 40 P CB 0.157 31.866 31.700 0.016 0.000 0.785 41 G N 2.116 110.926 108.800 0.017 0.000 2.147 41 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 41 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 41 G C -0.066 174.836 174.900 0.004 0.000 1.005 41 G CA -0.185 44.921 45.100 0.011 0.000 0.713 41 G HN 0.580 nan 8.290 nan 0.000 0.515 42 Q N -0.821 118.982 119.800 0.005 0.000 2.552 42 Q HA 0.709 5.049 4.340 0.001 0.000 0.289 42 Q C -0.079 175.920 176.000 -0.001 0.000 1.097 42 Q CA -0.427 55.376 55.803 -0.001 0.000 0.812 42 Q CB 1.715 30.452 28.738 -0.002 0.000 1.460 42 Q HN 0.285 nan 8.270 nan 0.000 0.452 43 S N 0.306 116.000 115.700 -0.010 0.000 2.646 43 S HA 0.480 4.951 4.470 0.001 0.000 0.276 43 S C -2.392 172.202 174.600 -0.010 0.000 1.222 43 S CA -1.287 56.901 58.200 -0.020 0.000 1.014 43 S CB 0.425 63.605 63.200 -0.033 0.000 0.991 43 S HN 0.222 nan 8.310 nan 0.000 0.533 44 P HA 0.188 nan 4.420 nan 0.000 0.271 44 P C -1.288 176.022 177.300 0.015 0.000 1.216 44 P CA -0.092 63.023 63.100 0.025 0.000 0.771 44 P CB 0.270 31.924 31.700 -0.077 0.000 0.864 45 Q N 2.727 122.582 119.800 0.091 0.000 2.325 45 Q HA 0.366 4.706 4.340 0.001 0.000 0.270 45 Q C -1.145 174.938 176.000 0.138 0.000 1.020 45 Q CA -1.086 54.754 55.803 0.062 0.000 0.785 45 Q CB 1.205 29.957 28.738 0.024 0.000 1.259 45 Q HN 0.297 nan 8.270 nan 0.000 0.452 46 L N 4.599 125.890 121.223 0.113 0.000 2.453 46 L HA 0.054 4.394 4.340 0.001 0.000 0.272 46 L C -0.194 176.771 176.870 0.158 0.000 1.182 46 L CA 0.835 55.790 54.840 0.192 0.000 0.858 46 L CB 0.496 42.618 42.059 0.104 0.000 1.120 46 L HN 0.922 nan 8.230 nan 0.000 0.474 47 L N 4.915 126.274 121.223 0.227 0.000 2.435 47 L HA 0.369 4.709 4.340 0.001 0.000 0.195 47 L C 0.147 177.125 176.870 0.181 0.000 1.072 47 L CA 0.159 55.062 54.840 0.105 0.000 0.833 47 L CB 0.153 42.239 42.059 0.045 0.000 1.081 47 L HN 0.464 nan 8.230 nan 0.000 0.485 48 I N -0.868 119.903 120.570 0.335 0.000 2.752 48 I HA 0.256 4.426 4.170 0.001 0.000 0.295 48 I C -1.520 174.873 176.117 0.461 0.000 1.219 48 I CA -0.841 60.657 61.300 0.330 0.000 1.030 48 I CB 2.620 40.808 38.000 0.313 0.000 1.259 48 I HN -0.038 nan 8.210 nan 0.000 0.423 49 Y N 2.171 122.581 120.300 0.183 0.000 2.605 49 Y HA 0.542 5.092 4.550 0.001 0.000 0.343 49 Y C -0.070 175.876 175.900 0.076 0.000 1.036 49 Y CA -1.505 56.688 58.100 0.155 0.000 1.065 49 Y CB 1.023 39.516 38.460 0.056 0.000 1.288 49 Y HN 0.658 nan 8.280 nan 0.000 0.481 50 Q N 2.587 122.439 119.800 0.086 0.000 2.453 50 Q HA -0.346 3.995 4.340 0.001 0.000 0.294 50 Q C 0.673 176.582 176.000 -0.152 0.000 1.295 50 Q CA 0.947 56.663 55.803 -0.145 0.000 0.853 50 Q CB -1.074 27.527 28.738 -0.229 0.000 1.193 50 Q HN 1.015 nan 8.270 nan 0.000 0.461 51 M N -1.837 117.737 119.600 -0.044 0.000 2.778 51 M HA -0.400 4.080 4.480 0.001 0.000 0.137 51 M C 0.831 177.148 176.300 0.029 0.000 0.710 51 M CA 2.928 58.236 55.300 0.015 0.000 0.524 51 M CB -1.620 30.969 32.600 -0.018 0.000 1.945 51 M HN 0.706 nan 8.290 nan 0.000 0.254 52 S N -1.303 114.358 115.700 -0.066 0.000 2.666 52 S HA 0.435 4.906 4.470 0.001 0.000 0.239 52 S C 0.044 174.570 174.600 -0.124 0.000 1.031 52 S CA -0.149 58.013 58.200 -0.063 0.000 1.015 52 S CB 0.057 63.223 63.200 -0.057 0.000 0.981 52 S HN 0.599 nan 8.310 nan 0.000 0.547 53 N N 2.240 120.782 118.700 -0.263 0.000 2.437 53 N HA 0.474 5.214 4.740 0.001 0.000 0.259 53 N C -0.955 174.431 175.510 -0.208 0.000 0.983 53 N CA -0.355 52.472 53.050 -0.372 0.000 0.937 53 N CB 1.257 39.187 38.487 -0.929 0.000 1.122 53 N HN 0.352 nan 8.380 nan 0.000 0.499 54 L N 1.546 122.744 121.223 -0.043 0.000 2.453 54 L HA 0.292 4.633 4.340 0.001 0.000 0.272 54 L C 1.155 178.111 176.870 0.142 0.000 1.182 54 L CA -0.376 54.500 54.840 0.060 0.000 0.858 54 L CB 0.383 42.478 42.059 0.060 0.000 1.120 54 L HN 0.457 nan 8.230 nan 0.000 0.474 55 A N 2.839 125.774 122.820 0.190 0.000 2.346 55 A HA 0.255 4.575 4.320 0.001 0.000 0.252 55 A C 0.386 178.027 177.584 0.095 0.000 1.089 55 A CA -0.272 51.875 52.037 0.184 0.000 0.797 55 A CB 0.565 19.653 19.000 0.147 0.000 1.047 55 A HN 0.656 nan 8.150 nan 0.000 0.494 56 S N -0.518 115.224 115.700 0.070 0.000 2.537 56 S HA 0.416 4.886 4.470 0.001 0.000 0.286 56 S C 1.401 176.017 174.600 0.028 0.000 1.299 56 S CA 1.049 59.275 58.200 0.043 0.000 1.067 56 S CB -0.234 62.982 63.200 0.027 0.000 0.864 56 S HN 2.421 nan 8.310 nan 0.000 0.494 57 G N 2.909 111.726 108.800 0.028 0.000 2.199 57 G HA2 -0.229 3.731 3.960 0.001 0.000 0.254 57 G HA3 -0.229 3.731 3.960 0.001 0.000 0.254 57 G C 0.068 174.982 174.900 0.023 0.000 0.982 57 G CA 0.101 45.214 45.100 0.023 0.000 0.632 57 G HN 1.027 nan 8.290 nan 0.000 0.529 58 V N 3.957 123.883 119.914 0.020 0.000 2.432 58 V HA 0.455 4.576 4.120 0.001 0.000 0.271 58 V C -0.913 175.233 176.094 0.087 0.000 1.046 58 V CA -1.168 61.134 62.300 0.002 0.000 0.945 58 V CB 1.202 32.992 31.823 -0.054 0.000 0.992 58 V HN 0.315 nan 8.190 nan 0.000 0.471 59 P HA 0.154 nan 4.420 nan 0.000 0.272 59 P C -0.050 177.389 177.300 0.232 0.000 1.223 59 P CA -0.253 62.962 63.100 0.192 0.000 0.784 59 P CB 0.855 32.683 31.700 0.213 0.000 0.923 60 D N 1.710 122.187 120.400 0.127 0.000 2.363 60 D HA -0.128 4.512 4.640 0.001 0.000 0.226 60 D C 1.351 177.686 176.300 0.058 0.000 1.020 60 D CA 0.379 54.437 54.000 0.097 0.000 0.892 60 D CB -0.426 40.406 40.800 0.052 0.000 0.900 60 D HN 0.457 nan 8.370 nan 0.000 0.531 61 R N -0.372 120.145 120.500 0.029 0.000 2.285 61 R HA 0.018 4.358 4.340 0.001 0.000 0.213 61 R C -0.143 176.010 176.300 -0.245 0.000 1.068 61 R CA 0.132 56.162 56.100 -0.116 0.000 1.004 61 R CB -0.677 29.516 30.300 -0.180 0.000 0.873 61 R HN 0.056 nan 8.270 nan 0.000 0.467 62 F N 2.276 122.199 119.950 -0.045 0.000 2.420 62 F HA 0.244 4.772 4.527 0.001 0.000 0.352 62 F C 0.537 176.290 175.800 -0.078 0.000 1.108 62 F CA -0.214 57.741 58.000 -0.075 0.000 1.162 62 F CB 1.504 40.482 39.000 -0.037 0.000 1.118 62 F HN 0.068 nan 8.300 nan 0.000 0.510 63 S N 1.377 117.090 115.700 0.022 0.000 2.564 63 S HA 0.751 5.221 4.470 0.001 0.000 0.274 63 S C -0.963 173.598 174.600 -0.065 0.000 1.124 63 S CA -0.866 57.330 58.200 -0.007 0.000 0.869 63 S CB 1.878 65.065 63.200 -0.020 0.000 1.105 63 S HN 0.516 nan 8.310 nan 0.000 0.472 64 S N 0.844 116.541 115.700 -0.005 0.000 2.526 64 S HA 0.885 5.355 4.470 0.001 0.000 0.293 64 S C -0.687 173.979 174.600 0.110 0.000 1.092 64 S CA -0.118 58.109 58.200 0.045 0.000 0.980 64 S CB 1.110 64.421 63.200 0.185 0.000 1.048 64 S HN 1.636 nan 8.310 nan 0.000 0.483 65 S N 2.412 118.205 115.700 0.155 0.000 2.671 65 S HA 1.024 5.495 4.470 0.001 0.000 0.277 65 S C -0.075 174.677 174.600 0.252 0.000 1.165 65 S CA -0.235 58.061 58.200 0.160 0.000 0.822 65 S CB 1.121 64.370 63.200 0.082 0.000 1.150 65 S HN 1.814 nan 8.310 nan 0.000 0.479 66 G N -0.143 108.781 108.800 0.206 0.000 2.356 66 G HA2 0.540 4.500 3.960 0.001 0.000 0.300 66 G HA3 0.540 4.500 3.960 0.001 0.000 0.300 66 G C -0.966 173.998 174.900 0.106 0.000 1.331 66 G CA 0.018 45.218 45.100 0.167 0.000 0.905 66 G HN 2.194 nan 8.290 nan 0.000 0.587 67 S N -1.458 114.199 115.700 -0.071 0.000 2.578 67 S HA 0.900 5.370 4.470 0.001 0.000 0.272 67 S C 0.837 175.326 174.600 -0.185 0.000 1.145 67 S CA 0.645 58.821 58.200 -0.041 0.000 0.835 67 S CB 1.248 64.442 63.200 -0.009 0.000 1.104 67 S HN 3.002 nan 8.310 nan 0.000 0.458 68 G N 1.973 110.723 108.800 -0.084 0.000 2.583 68 G HA2 -0.338 3.622 3.960 0.001 0.000 0.292 68 G HA3 -0.338 3.622 3.960 0.001 0.000 0.292 68 G C 0.949 175.722 174.900 -0.211 0.000 1.203 68 G CA 1.500 46.543 45.100 -0.095 0.000 0.987 68 G HN 2.344 nan 8.290 nan 0.000 0.554 69 T N -1.604 112.812 114.554 -0.230 0.000 3.148 69 T HA 0.400 4.750 4.350 0.001 0.000 0.253 69 T C 0.328 174.691 174.700 -0.560 0.000 1.134 69 T CA 1.527 63.476 62.100 -0.252 0.000 1.051 69 T CB 0.064 68.869 68.868 -0.104 0.000 0.959 69 T HN 0.515 nan 8.240 nan 0.000 0.525 70 D N 0.383 120.268 120.400 -0.859 0.000 2.593 70 D HA 0.591 5.231 4.640 0.001 0.000 0.251 70 D C -1.232 174.585 176.300 -0.804 0.000 1.140 70 D CA -0.459 53.149 54.000 -0.654 0.000 0.855 70 D CB 1.232 41.870 40.800 -0.270 0.000 1.267 70 D HN 0.198 nan 8.370 nan 0.000 0.532 71 F N 0.293 120.305 119.950 0.104 0.000 2.588 71 F HA 0.684 5.212 4.527 0.001 0.000 0.314 71 F C 0.197 176.139 175.800 0.237 0.000 1.069 71 F CA -0.819 57.290 58.000 0.181 0.000 0.931 71 F CB 2.277 41.419 39.000 0.237 0.000 1.260 71 F HN -0.035 nan 8.300 nan 0.000 0.465 72 T N 2.719 117.510 114.554 0.395 0.000 2.928 72 T HA 0.450 4.800 4.350 0.001 0.000 0.296 72 T C -1.460 173.241 174.700 0.003 0.000 1.000 72 T CA -0.438 61.777 62.100 0.193 0.000 0.989 72 T CB 1.675 70.583 68.868 0.067 0.000 1.005 72 T HN 0.473 nan 8.240 nan 0.000 0.442 73 L N 3.658 124.644 121.223 -0.396 0.000 2.265 73 L HA 0.598 4.939 4.340 0.001 0.000 0.288 73 L C 0.194 176.811 176.870 -0.422 0.000 1.058 73 L CA -0.193 54.192 54.840 -0.759 0.000 0.809 73 L CB 0.467 41.597 42.059 -1.549 0.000 1.179 73 L HN 0.554 nan 8.230 nan 0.000 0.429 74 R N 5.403 125.723 120.500 -0.300 0.000 2.445 74 R HA 0.661 5.001 4.340 0.001 0.000 0.308 74 R C -1.362 174.753 176.300 -0.308 0.000 0.961 74 R CA -0.585 55.366 56.100 -0.249 0.000 0.862 74 R CB 0.949 31.151 30.300 -0.163 0.000 1.144 74 R HN 0.751 nan 8.270 nan 0.000 0.447 75 I N 4.063 124.411 120.570 -0.370 0.000 2.420 75 I HA 0.182 4.352 4.170 0.001 0.000 0.282 75 I C 0.017 175.903 176.117 -0.384 0.000 1.019 75 I CA -0.620 60.349 61.300 -0.552 0.000 1.130 75 I CB 1.832 39.452 38.000 -0.633 0.000 1.262 75 I HN 0.657 nan 8.210 nan 0.000 0.454 76 S N 5.043 120.541 115.700 -0.336 0.000 2.617 76 S HA 0.503 4.974 4.470 0.001 0.000 0.269 76 S C 0.513 174.986 174.600 -0.211 0.000 1.292 76 S CA -0.616 57.451 58.200 -0.221 0.000 1.010 76 S CB 0.909 64.015 63.200 -0.157 0.000 0.944 76 S HN 0.713 nan 8.310 nan 0.000 0.536 77 R N -0.109 120.304 120.500 -0.144 0.000 3.188 77 R HA -0.107 4.234 4.340 0.001 0.000 0.247 77 R C -0.558 175.670 176.300 -0.121 0.000 0.918 77 R CA 0.339 56.372 56.100 -0.111 0.000 0.629 77 R CB -2.306 27.942 30.300 -0.088 0.000 1.087 77 R HN 0.542 nan 8.270 nan 0.000 0.462 78 V N 1.380 121.217 119.914 -0.127 0.000 2.720 78 V HA -0.107 4.014 4.120 0.001 0.000 0.307 78 V C 1.201 177.262 176.094 -0.056 0.000 1.071 78 V CA 0.962 63.197 62.300 -0.109 0.000 1.199 78 V CB 0.675 32.442 31.823 -0.093 0.000 0.900 78 V HN 0.314 nan 8.190 nan 0.000 0.494 79 E N 2.638 122.823 120.200 -0.026 0.000 2.235 79 E HA 0.565 4.915 4.350 0.001 0.000 0.265 79 E C 0.936 177.546 176.600 0.017 0.000 0.940 79 E CA -0.262 56.138 56.400 0.000 0.000 0.819 79 E CB 1.725 31.438 29.700 0.022 0.000 1.206 79 E HN 0.652 nan 8.360 nan 0.000 0.409 80 A N 1.858 124.682 122.820 0.006 0.000 1.948 80 A HA -0.222 4.099 4.320 0.001 0.000 0.220 80 A C 1.632 179.230 177.584 0.024 0.000 1.177 80 A CA 1.479 53.517 52.037 0.002 0.000 0.636 80 A CB -0.309 18.681 19.000 -0.016 0.000 0.815 80 A HN 0.585 nan 8.150 nan 0.000 0.449 81 E N 0.119 120.342 120.200 0.038 0.000 2.478 81 E HA -0.111 4.239 4.350 0.001 0.000 0.198 81 E C 0.496 177.154 176.600 0.097 0.000 1.046 81 E CA 0.622 57.053 56.400 0.052 0.000 0.870 81 E CB -0.217 29.513 29.700 0.050 0.000 0.818 81 E HN 0.561 nan 8.360 nan 0.000 0.527 82 D N 0.498 120.979 120.400 0.135 0.000 2.363 82 D HA -0.056 4.584 4.640 0.001 0.000 0.220 82 D C 0.901 177.348 176.300 0.245 0.000 0.994 82 D CA 0.181 54.328 54.000 0.245 0.000 0.890 82 D CB 0.030 40.978 40.800 0.246 0.000 0.906 82 D HN 0.054 nan 8.370 nan 0.000 0.530 83 V N -1.585 118.413 119.914 0.140 0.000 2.843 83 V HA 0.635 4.756 4.120 0.001 0.000 0.305 83 V C 0.828 176.971 176.094 0.082 0.000 1.065 83 V CA 0.134 62.512 62.300 0.129 0.000 1.116 83 V CB 0.797 32.662 31.823 0.069 0.000 0.968 83 V HN 0.260 nan 8.190 nan 0.000 0.487 84 G N 2.161 111.005 108.800 0.073 0.000 2.352 84 G HA2 0.363 4.323 3.960 0.001 0.000 0.283 84 G HA3 0.363 4.323 3.960 0.001 0.000 0.283 84 G C -1.356 173.499 174.900 -0.074 0.000 1.308 84 G CA -0.269 44.810 45.100 -0.035 0.000 0.892 84 G HN 1.326 nan 8.290 nan 0.000 0.504 85 V N 0.657 120.465 119.914 -0.178 0.000 2.417 85 V HA 0.581 4.701 4.120 0.001 0.000 0.291 85 V C -0.983 174.857 176.094 -0.423 0.000 1.024 85 V CA -0.630 61.514 62.300 -0.260 0.000 0.861 85 V CB 1.043 32.699 31.823 -0.279 0.000 0.985 85 V HN 0.571 nan 8.190 nan 0.000 0.436 86 Y N 4.105 124.229 120.300 -0.293 0.000 2.328 86 Y HA 0.600 5.150 4.550 0.001 0.000 0.337 86 Y C -0.338 175.365 175.900 -0.327 0.000 1.008 86 Y CA -0.440 57.569 58.100 -0.151 0.000 1.129 86 Y CB 1.212 39.671 38.460 -0.002 0.000 1.185 86 Y HN 0.535 nan 8.280 nan 0.000 0.476 87 Y N 1.948 122.153 120.300 -0.158 0.000 2.393 87 Y HA 0.512 5.062 4.550 0.001 0.000 0.341 87 Y C 0.219 175.914 175.900 -0.342 0.000 0.988 87 Y CA -1.316 56.556 58.100 -0.380 0.000 1.078 87 Y CB 1.224 39.065 38.460 -1.032 0.000 1.203 87 Y HN 0.708 nan 8.280 nan 0.000 0.453 88 c N 0.855 119.277 118.600 -0.296 0.000 2.351 88 c HA 1.022 5.592 4.570 0.001 0.000 0.359 88 c C 0.049 173.849 174.090 -0.483 0.000 1.193 88 c CA -0.663 55.193 56.329 -0.789 0.000 2.270 88 c CB 0.343 42.140 42.510 -1.189 0.000 2.369 88 c HN 1.038 nan 8.230 nan 0.000 0.553 89 A N 1.936 124.340 122.820 -0.693 0.000 2.612 89 A HA 0.803 5.123 4.320 0.001 0.000 0.293 89 A C -1.309 175.866 177.584 -0.683 0.000 1.075 89 A CA -0.552 51.073 52.037 -0.686 0.000 0.680 89 A CB 1.462 19.934 19.000 -0.879 0.000 1.279 89 A HN 1.207 nan 8.150 nan 0.000 0.411 90 Q N 0.233 119.766 119.800 -0.445 0.000 2.365 90 Q HA 0.641 4.981 4.340 0.001 0.000 0.269 90 Q C -0.694 175.300 176.000 -0.010 0.000 1.061 90 Q CA -0.561 55.138 55.803 -0.174 0.000 0.816 90 Q CB 1.394 30.050 28.738 -0.137 0.000 1.325 90 Q HN 0.581 nan 8.270 nan 0.000 0.446 91 N N 2.575 121.381 118.700 0.177 0.000 2.416 91 N HA 0.071 4.811 4.740 0.001 0.000 0.267 91 N C -0.174 175.319 175.510 -0.029 0.000 1.294 91 N CA -0.331 52.777 53.050 0.096 0.000 0.891 91 N CB 0.304 38.870 38.487 0.130 0.000 1.238 91 N HN 0.615 nan 8.380 nan 0.000 0.508 92 L N 0.421 121.643 121.223 -0.002 0.000 2.027 92 L HA 0.193 4.533 4.340 0.001 0.000 0.206 92 L C 0.321 177.100 176.870 -0.152 0.000 1.074 92 L CA 1.747 56.522 54.840 -0.109 0.000 0.745 92 L CB -0.205 41.877 42.059 0.039 0.000 0.898 92 L HN 0.170 nan 8.230 nan 0.000 0.433 93 E N -0.453 119.694 120.200 -0.088 0.000 2.232 93 E HA 0.411 4.762 4.350 0.001 0.000 0.264 93 E C -1.069 175.485 176.600 -0.078 0.000 0.973 93 E CA -0.906 55.447 56.400 -0.079 0.000 0.849 93 E CB 1.689 31.357 29.700 -0.054 0.000 1.198 93 E HN 0.112 nan 8.360 nan 0.000 0.407 94 L N 2.965 124.150 121.223 -0.064 0.000 2.289 94 L HA 0.393 4.733 4.340 0.001 0.000 0.285 94 L C -1.869 174.977 176.870 -0.039 0.000 1.049 94 L CA -1.826 52.985 54.840 -0.049 0.000 0.804 94 L CB 0.774 42.809 42.059 -0.040 0.000 1.195 94 L HN 0.347 nan 8.230 nan 0.000 0.428 95 P HA 0.358 nan 4.420 nan 0.000 0.278 95 P C -2.753 174.499 177.300 -0.080 0.000 1.258 95 P CA -1.665 61.414 63.100 -0.035 0.000 0.811 95 P CB 0.160 31.852 31.700 -0.013 0.000 1.063 96 P HA 0.126 nan 4.420 nan 0.000 0.272 96 P C -0.353 176.684 177.300 -0.439 0.000 1.223 96 P CA 0.268 63.215 63.100 -0.254 0.000 0.784 96 P CB 0.344 31.913 31.700 -0.218 0.000 0.923 97 T N -1.400 112.762 114.554 -0.654 0.000 2.903 97 T HA 0.758 5.108 4.350 0.001 0.000 0.299 97 T C -1.014 173.180 174.700 -0.843 0.000 1.093 97 T CA -0.604 61.135 62.100 -0.602 0.000 1.002 97 T CB 0.867 69.602 68.868 -0.220 0.000 1.127 97 T HN 0.128 nan 8.240 nan 0.000 0.488 98 F N -0.046 119.887 119.950 -0.027 0.000 2.576 98 F HA 0.728 5.255 4.527 0.001 0.000 0.313 98 F C 0.940 176.737 175.800 -0.004 0.000 1.078 98 F CA -0.869 57.114 58.000 -0.028 0.000 0.921 98 F CB 2.010 41.022 39.000 0.021 0.000 1.232 98 F HN 1.034 nan 8.300 nan 0.000 0.459 99 G N 0.006 108.904 108.800 0.162 0.000 2.562 99 G HA2 0.413 4.373 3.960 0.001 0.000 0.275 99 G HA3 0.413 4.373 3.960 0.001 0.000 0.275 99 G C 0.863 175.909 174.900 0.244 0.000 1.196 99 G CA -0.275 44.899 45.100 0.124 0.000 0.908 99 G HN 0.955 nan 8.290 nan 0.000 0.524 100 G N -1.322 107.568 108.800 0.150 0.000 2.744 100 G HA2 0.474 4.434 3.960 0.001 0.000 0.211 100 G HA3 0.474 4.434 3.960 0.001 0.000 0.211 100 G C 0.978 175.916 174.900 0.062 0.000 1.143 100 G CA 0.913 46.105 45.100 0.153 0.000 0.788 100 G HN 1.956 nan 8.290 nan 0.000 0.534 101 G N -1.595 107.111 108.800 -0.156 0.000 2.721 101 G HA2 0.139 4.099 3.960 0.001 0.000 0.686 101 G HA3 0.139 4.099 3.960 0.001 0.000 0.686 101 G C -0.567 174.102 174.900 -0.384 0.000 1.236 101 G CA -0.357 44.322 45.100 -0.701 0.000 0.786 101 G HN 0.638 nan 8.290 nan 0.000 0.616 102 T N 1.990 116.344 114.554 -0.333 0.000 2.840 102 T HA 0.512 4.862 4.350 0.001 0.000 0.287 102 T C 0.210 174.797 174.700 -0.189 0.000 0.991 102 T CA -0.643 61.334 62.100 -0.204 0.000 0.964 102 T CB 1.717 70.560 68.868 -0.041 0.000 0.954 102 T HN 0.730 nan 8.240 nan 0.000 0.438 103 K N 3.184 123.393 120.400 -0.318 0.000 2.297 103 K HA 0.392 4.713 4.320 0.001 0.000 0.286 103 K C -0.492 176.132 176.600 0.039 0.000 1.053 103 K CA -0.736 55.446 56.287 -0.174 0.000 0.940 103 K CB 0.471 32.765 32.500 -0.344 0.000 1.019 103 K HN 0.366 nan 8.250 nan 0.000 0.475 104 L N 4.221 125.534 121.223 0.150 0.000 2.281 104 L HA 0.239 4.579 4.340 0.001 0.000 0.285 104 L C -0.538 176.430 176.870 0.163 0.000 1.074 104 L CA 0.446 55.380 54.840 0.155 0.000 0.817 104 L CB 0.966 43.154 42.059 0.216 0.000 1.168 104 L HN 0.717 nan 8.230 nan 0.000 0.434 105 E N 5.024 125.322 120.200 0.163 0.000 2.199 105 E HA 0.459 4.809 4.350 0.001 0.000 0.269 105 E C -1.213 175.478 176.600 0.153 0.000 0.899 105 E CA -0.680 55.837 56.400 0.194 0.000 0.772 105 E CB 1.322 31.167 29.700 0.241 0.000 1.155 105 E HN 0.652 nan 8.360 nan 0.000 0.408 106 I N 3.841 124.504 120.570 0.155 0.000 2.392 106 I HA 0.259 4.429 4.170 0.001 0.000 0.295 106 I C 0.077 176.280 176.117 0.144 0.000 0.985 106 I CA -0.743 60.617 61.300 0.101 0.000 1.221 106 I CB 1.580 39.604 38.000 0.040 0.000 1.366 106 I HN 0.408 nan 8.210 nan 0.000 0.467 107 K N 7.334 127.781 120.400 0.077 0.000 2.201 107 K HA 0.562 4.882 4.320 0.001 0.000 0.278 107 K C -0.666 175.848 176.600 -0.143 0.000 1.027 107 K CA -0.454 55.869 56.287 0.060 0.000 0.909 107 K CB 1.105 33.649 32.500 0.072 0.000 1.062 107 K HN 0.744 nan 8.250 nan 0.000 0.465 108 R N 1.513 121.740 120.500 -0.454 0.000 2.810 108 R HA 0.603 4.944 4.340 0.001 0.000 0.266 108 R C -1.348 174.673 176.300 -0.465 0.000 1.061 108 R CA -1.078 54.737 56.100 -0.475 0.000 0.943 108 R CB 0.592 30.585 30.300 -0.512 0.000 1.237 108 R HN 0.457 nan 8.270 nan 0.000 0.459 109 A N 1.013 123.686 122.820 -0.244 0.000 2.445 109 A HA 0.224 4.545 4.320 0.001 0.000 0.242 109 A C -0.587 177.001 177.584 0.007 0.000 1.075 109 A CA -0.239 51.751 52.037 -0.079 0.000 0.777 109 A CB -0.131 18.851 19.000 -0.030 0.000 1.013 109 A HN 0.657 nan 8.150 nan 0.000 0.493 110 D N 0.387 120.890 120.400 0.172 0.000 2.449 110 D HA 0.418 5.058 4.640 0.001 0.000 0.236 110 D C 0.133 176.586 176.300 0.255 0.000 1.149 110 D CA 1.501 55.697 54.000 0.327 0.000 0.878 110 D CB 0.807 41.768 40.800 0.268 0.000 1.198 110 D HN 0.757 nan 8.370 nan 0.000 0.446 111 A N 0.870 123.893 122.820 0.338 0.000 2.427 111 A HA 0.665 4.985 4.320 0.001 0.000 0.298 111 A C -0.375 177.332 177.584 0.205 0.000 1.036 111 A CA -0.681 51.492 52.037 0.227 0.000 0.701 111 A CB 1.421 20.534 19.000 0.189 0.000 1.250 111 A HN 0.555 nan 8.150 nan 0.000 0.412 112 A N 3.813 126.712 122.820 0.132 0.000 2.407 112 A HA 0.672 4.993 4.320 0.001 0.000 0.248 112 A C -2.165 175.427 177.584 0.013 0.000 1.082 112 A CA -1.132 50.932 52.037 0.046 0.000 0.785 112 A CB -0.397 18.644 19.000 0.067 0.000 1.020 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.147 nan 4.420 nan 0.000 0.271 113 P C -0.454 176.878 177.300 0.053 0.000 1.218 113 P CA 0.122 63.250 63.100 0.046 0.000 0.780 113 P CB 0.502 32.140 31.700 -0.102 0.000 0.901 114 T N 2.273 116.886 114.554 0.099 0.000 2.728 114 T HA 0.282 4.633 4.350 0.001 0.000 0.296 114 T C 0.164 174.922 174.700 0.095 0.000 0.940 114 T CA -0.245 61.903 62.100 0.081 0.000 1.013 114 T CB 0.215 69.136 68.868 0.087 0.000 0.912 114 T HN 0.092 nan 8.240 nan 0.000 0.484 115 V N 3.775 123.719 119.914 0.050 0.000 2.398 115 V HA 0.577 4.697 4.120 0.001 0.000 0.286 115 V C 0.036 176.134 176.094 0.007 0.000 1.026 115 V CA -0.620 61.698 62.300 0.030 0.000 0.868 115 V CB 1.722 33.525 31.823 -0.034 0.000 0.982 115 V HN 0.922 nan 8.190 nan 0.000 0.443 116 S N 5.092 120.802 115.700 0.017 0.000 2.571 116 S HA 0.676 5.146 4.470 0.001 0.000 0.284 116 S C -0.685 173.713 174.600 -0.337 0.000 1.128 116 S CA -0.393 57.718 58.200 -0.148 0.000 0.970 116 S CB 1.886 65.091 63.200 0.009 0.000 1.039 116 S HN 0.675 nan 8.310 nan 0.000 0.485 117 I N 2.820 123.090 120.570 -0.500 0.000 2.603 117 I HA 0.686 4.856 4.170 0.001 0.000 0.300 117 I C -1.871 173.838 176.117 -0.681 0.000 1.017 117 I CA -1.082 60.002 61.300 -0.359 0.000 1.098 117 I CB 1.033 39.022 38.000 -0.019 0.000 1.279 117 I HN 0.564 nan 8.210 nan 0.000 0.437 118 F N 7.144 127.091 119.950 -0.005 0.000 2.547 118 F HA 0.543 5.070 4.527 0.001 0.000 0.316 118 F C -2.221 173.427 175.800 -0.253 0.000 1.121 118 F CA -2.000 55.910 58.000 -0.150 0.000 0.911 118 F CB 1.551 40.456 39.000 -0.159 0.000 1.179 118 F HN 0.250 nan 8.300 nan 0.000 0.443 119 P HA 0.244 nan 4.420 nan 0.000 0.274 119 P C -2.720 174.428 177.300 -0.253 0.000 1.256 119 P CA -1.591 61.154 63.100 -0.590 0.000 0.795 119 P CB 0.152 31.365 31.700 -0.811 0.000 1.038 120 P HA 0.016 nan 4.420 nan 0.000 0.266 120 P C 0.271 177.457 177.300 -0.189 0.000 1.195 120 P CA 0.283 63.208 63.100 -0.293 0.000 0.768 120 P CB 0.015 31.403 31.700 -0.520 0.000 0.838 121 S N 0.904 116.519 115.700 -0.141 0.000 2.579 121 S HA 0.060 4.530 4.470 0.001 0.000 0.275 121 S C 1.421 175.972 174.600 -0.081 0.000 1.345 121 S CA 0.154 58.297 58.200 -0.095 0.000 1.031 121 S CB 0.228 63.380 63.200 -0.080 0.000 0.892 121 S HN 0.490 nan 8.310 nan 0.000 0.529 122 S N 1.395 117.064 115.700 -0.051 0.000 2.382 122 S HA -0.186 4.284 4.470 0.001 0.000 0.228 122 S C 1.430 176.009 174.600 -0.034 0.000 1.027 122 S CA 1.150 59.331 58.200 -0.032 0.000 0.991 122 S CB -0.825 62.365 63.200 -0.017 0.000 0.823 122 S HN 0.848 nan 8.310 nan 0.000 0.469 123 E N 1.409 121.586 120.200 -0.038 0.000 2.038 123 E HA -0.247 4.104 4.350 0.001 0.000 0.195 123 E C 2.375 178.948 176.600 -0.045 0.000 1.000 123 E CA 1.451 57.829 56.400 -0.036 0.000 0.803 123 E CB -0.277 29.401 29.700 -0.037 0.000 0.750 123 E HN 0.690 nan 8.360 nan 0.000 0.448 124 Q N 0.742 120.504 119.800 -0.063 0.000 2.061 124 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 124 Q C 2.323 178.281 176.000 -0.071 0.000 0.984 124 Q CA 1.215 56.973 55.803 -0.075 0.000 0.846 124 Q CB -0.079 28.596 28.738 -0.105 0.000 0.902 124 Q HN 0.279 nan 8.270 nan 0.000 0.421 125 L N -0.002 121.175 121.223 -0.076 0.000 2.079 125 L HA -0.213 4.128 4.340 0.001 0.000 0.210 125 L C 2.459 179.316 176.870 -0.022 0.000 1.081 125 L CA 1.567 56.376 54.840 -0.052 0.000 0.752 125 L CB -0.614 41.426 42.059 -0.033 0.000 0.896 125 L HN 0.273 nan 8.230 nan 0.000 0.433 126 T N -1.018 113.524 114.554 -0.021 0.000 2.849 126 T HA -0.152 4.199 4.350 0.001 0.000 0.270 126 T C 1.860 176.553 174.700 -0.013 0.000 1.066 126 T CA 1.561 63.654 62.100 -0.012 0.000 1.130 126 T CB -0.220 68.641 68.868 -0.012 0.000 0.864 126 T HN 0.540 nan 8.240 nan 0.000 0.481 127 S N 0.074 115.762 115.700 -0.021 0.000 2.605 127 S HA 0.396 4.866 4.470 0.001 0.000 0.217 127 S C 1.707 176.296 174.600 -0.019 0.000 0.958 127 S CA 0.423 58.611 58.200 -0.020 0.000 0.919 127 S CB -0.138 63.047 63.200 -0.026 0.000 0.780 127 S HN 0.664 nan 8.310 nan 0.000 0.507 128 G N -0.085 108.704 108.800 -0.017 0.000 2.148 128 G HA2 -0.087 3.874 3.960 0.001 0.000 0.254 128 G HA3 -0.087 3.874 3.960 0.001 0.000 0.254 128 G C 0.326 175.214 174.900 -0.021 0.000 0.981 128 G CA -0.158 44.936 45.100 -0.010 0.000 0.670 128 G HN 1.146 nan 8.290 nan 0.000 0.528 129 G N -1.177 107.595 108.800 -0.045 0.000 2.489 129 G HA2 0.886 4.846 3.960 0.001 0.000 0.327 129 G HA3 0.886 4.846 3.960 0.001 0.000 0.327 129 G C -0.348 174.476 174.900 -0.126 0.000 1.189 129 G CA -0.164 44.895 45.100 -0.069 0.000 0.962 129 G HN 1.683 nan 8.290 nan 0.000 0.486 130 A N 0.556 123.273 122.820 -0.171 0.000 2.599 130 A HA 0.660 4.980 4.320 0.001 0.000 0.281 130 A C -0.321 177.078 177.584 -0.309 0.000 1.137 130 A CA -0.450 51.385 52.037 -0.337 0.000 0.767 130 A CB 0.940 19.640 19.000 -0.500 0.000 1.266 130 A HN 0.685 nan 8.150 nan 0.000 0.420 131 S N 1.096 116.634 115.700 -0.270 0.000 2.442 131 S HA 0.540 5.010 4.470 0.001 0.000 0.297 131 S C 0.007 174.477 174.600 -0.216 0.000 1.131 131 S CA -0.487 57.582 58.200 -0.219 0.000 1.092 131 S CB 1.354 64.462 63.200 -0.152 0.000 0.998 131 S HN 0.621 nan 8.310 nan 0.000 0.478 132 V N 4.202 123.994 119.914 -0.203 0.000 2.370 132 V HA 0.441 4.561 4.120 0.001 0.000 0.279 132 V C -0.088 176.064 176.094 0.096 0.000 1.029 132 V CA -0.635 61.654 62.300 -0.019 0.000 0.870 132 V CB 1.211 33.066 31.823 0.053 0.000 0.984 132 V HN 0.646 nan 8.190 nan 0.000 0.451 133 V N 3.914 123.953 119.914 0.209 0.000 2.513 133 V HA 0.477 4.597 4.120 0.001 0.000 0.299 133 V C -0.224 176.012 176.094 0.236 0.000 1.035 133 V CA -0.476 61.918 62.300 0.157 0.000 0.889 133 V CB 1.887 33.636 31.823 -0.123 0.000 0.988 133 V HN 1.007 nan 8.190 nan 0.000 0.440 134 c N 5.887 124.578 118.600 0.153 0.000 2.396 134 c HA 0.745 5.316 4.570 0.001 0.000 0.321 134 c C -0.853 173.223 174.090 -0.024 0.000 1.233 134 c CA -0.677 55.653 56.329 0.002 0.000 1.440 134 c CB 0.103 42.526 42.510 -0.147 0.000 2.110 134 c HN 0.667 nan 8.230 nan 0.000 0.473 135 F N 5.795 125.879 119.950 0.224 0.000 2.420 135 F HA 0.642 5.170 4.527 0.001 0.000 0.342 135 F C -0.028 175.839 175.800 0.112 0.000 1.113 135 F CA -1.043 57.060 58.000 0.172 0.000 1.059 135 F CB 1.181 40.315 39.000 0.223 0.000 1.128 135 F HN 0.233 nan 8.300 nan 0.000 0.475 136 L N 4.779 126.195 121.223 0.322 0.000 2.337 136 L HA 0.403 4.744 4.340 0.001 0.000 0.269 136 L C -0.516 176.594 176.870 0.399 0.000 1.018 136 L CA -0.372 54.612 54.840 0.241 0.000 0.876 136 L CB 0.229 42.347 42.059 0.098 0.000 1.236 136 L HN 0.425 nan 8.230 nan 0.000 0.436 137 N N 1.795 120.682 118.700 0.311 0.000 2.417 137 N HA 0.368 5.108 4.740 0.001 0.000 0.300 137 N C -0.149 175.481 175.510 0.200 0.000 1.102 137 N CA -0.767 52.418 53.050 0.226 0.000 0.886 137 N CB 1.178 39.736 38.487 0.118 0.000 1.203 137 N HN 0.360 nan 8.380 nan 0.000 0.496 138 N N -0.321 118.407 118.700 0.046 0.000 2.714 138 N HA -0.214 4.527 4.740 0.001 0.000 0.253 138 N C -1.260 174.290 175.510 0.067 0.000 1.024 138 N CA 0.628 53.673 53.050 -0.008 0.000 0.726 138 N CB -1.555 36.943 38.487 0.018 0.000 0.908 138 N HN 0.460 nan 8.380 nan 0.000 0.542 139 F N -1.964 118.037 119.950 0.085 0.000 2.541 139 F HA 0.844 5.371 4.527 0.001 0.000 0.331 139 F C -0.180 175.786 175.800 0.276 0.000 1.057 139 F CA -1.444 56.577 58.000 0.036 0.000 0.975 139 F CB 1.175 40.025 39.000 -0.251 0.000 1.246 139 F HN 0.013 nan 8.300 nan 0.000 0.484 140 Y N 2.046 122.592 120.300 0.410 0.000 2.480 140 Y HA 0.478 5.029 4.550 0.001 0.000 0.329 140 Y C -2.963 173.251 175.900 0.523 0.000 1.127 140 Y CA -2.308 56.060 58.100 0.448 0.000 1.037 140 Y CB 2.360 40.981 38.460 0.267 0.000 1.320 140 Y HN 0.523 nan 8.280 nan 0.000 0.446 141 P HA 0.143 nan 4.420 nan 0.000 0.289 141 P C -0.351 176.908 177.300 -0.069 0.000 1.299 141 P CA -0.143 62.583 63.100 -0.624 0.000 0.766 141 P CB 1.039 32.441 31.700 -0.498 0.000 1.226 142 K N -0.792 119.338 120.400 -0.450 0.000 2.362 142 K HA -0.051 4.270 4.320 0.001 0.000 0.200 142 K C -0.447 176.174 176.600 0.036 0.000 1.046 142 K CA 0.863 56.870 56.287 -0.466 0.000 0.952 142 K CB -0.764 31.050 32.500 -1.144 0.000 0.753 142 K HN 0.284 nan 8.250 nan 0.000 0.466 143 D N 1.423 121.803 120.400 -0.033 0.000 2.348 143 D HA 0.365 5.005 4.640 0.001 0.000 0.253 143 D C -0.608 175.724 176.300 0.052 0.000 1.161 143 D CA 0.044 54.025 54.000 -0.031 0.000 0.876 143 D CB 1.224 41.954 40.800 -0.117 0.000 1.160 143 D HN 0.203 nan 8.370 nan 0.000 0.459 144 I N 1.242 121.841 120.570 0.048 0.000 2.908 144 I HA 0.291 4.462 4.170 0.001 0.000 0.300 144 I C -1.600 174.542 176.117 0.041 0.000 1.385 144 I CA -0.803 60.488 61.300 -0.016 0.000 1.004 144 I CB 1.955 39.754 38.000 -0.335 0.000 1.309 144 I HN 0.314 nan 8.210 nan 0.000 0.449 145 N N 3.974 122.677 118.700 0.006 0.000 2.284 145 N HA 0.657 5.397 4.740 0.001 0.000 0.300 145 N C -1.677 173.834 175.510 0.001 0.000 1.047 145 N CA -0.538 52.535 53.050 0.039 0.000 0.821 145 N CB 2.954 41.453 38.487 0.020 0.000 1.337 145 N HN 0.216 nan 8.380 nan 0.000 0.482 146 V N 1.654 121.586 119.914 0.029 0.000 2.604 146 V HA 0.536 4.656 4.120 0.001 0.000 0.305 146 V C -1.073 175.010 176.094 -0.019 0.000 1.043 146 V CA -0.426 61.848 62.300 -0.044 0.000 0.888 146 V CB 1.572 33.357 31.823 -0.064 0.000 0.995 146 V HN 0.614 nan 8.190 nan 0.000 0.429 147 K N 4.801 125.143 120.400 -0.098 0.000 2.422 147 K HA 0.523 4.843 4.320 0.001 0.000 0.251 147 K C -1.996 174.537 176.600 -0.111 0.000 0.933 147 K CA -0.639 55.634 56.287 -0.023 0.000 0.798 147 K CB 1.791 34.282 32.500 -0.015 0.000 1.238 147 K HN 0.691 nan 8.250 nan 0.000 0.428 148 W N 2.714 124.010 121.300 -0.007 0.000 2.606 148 W HA 0.459 5.119 4.660 0.001 0.000 0.332 148 W C -0.398 176.096 176.519 -0.041 0.000 1.052 148 W CA -0.478 56.859 57.345 -0.012 0.000 1.223 148 W CB 1.615 31.079 29.460 0.008 0.000 1.383 148 W HN 0.235 nan 8.180 nan 0.000 0.524 149 K N 3.569 124.076 120.400 0.180 0.000 2.378 149 K HA 0.616 4.937 4.320 0.001 0.000 0.252 149 K C -1.145 175.427 176.600 -0.045 0.000 0.931 149 K CA -0.938 55.370 56.287 0.036 0.000 0.794 149 K CB 2.377 34.860 32.500 -0.028 0.000 1.181 149 K HN 0.343 nan 8.250 nan 0.000 0.425 150 I N 2.752 123.213 120.570 -0.182 0.000 2.382 150 I HA 0.101 4.271 4.170 0.001 0.000 0.286 150 I C -0.594 175.300 176.117 -0.373 0.000 1.002 150 I CA -0.426 60.603 61.300 -0.451 0.000 1.135 150 I CB 1.430 39.041 38.000 -0.648 0.000 1.288 150 I HN 0.653 nan 8.210 nan 0.000 0.448 151 D N 5.377 125.579 120.400 -0.329 0.000 2.708 151 D HA -0.201 4.439 4.640 0.001 0.000 0.236 151 D C 1.139 177.364 176.300 -0.125 0.000 1.146 151 D CA 1.642 55.531 54.000 -0.185 0.000 0.662 151 D CB -1.033 39.696 40.800 -0.118 0.000 1.059 151 D HN 1.140 nan 8.370 nan 0.000 0.428 152 G N -0.990 107.739 108.800 -0.119 0.000 2.179 152 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 152 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 152 G C 0.259 175.120 174.900 -0.064 0.000 0.977 152 G CA 0.731 45.784 45.100 -0.078 0.000 0.641 152 G HN 1.278 nan 8.290 nan 0.000 0.533 153 S N -0.365 115.287 115.700 -0.080 0.000 2.449 153 S HA 0.658 5.129 4.470 0.001 0.000 0.310 153 S C -0.192 174.378 174.600 -0.049 0.000 1.096 153 S CA -0.233 57.931 58.200 -0.060 0.000 1.095 153 S CB 2.526 65.685 63.200 -0.069 0.000 1.007 153 S HN 0.527 nan 8.310 nan 0.000 0.474 154 E N 1.274 121.462 120.200 -0.019 0.000 2.452 154 E HA 0.103 4.453 4.350 0.001 0.000 0.261 154 E C -0.245 176.364 176.600 0.014 0.000 0.987 154 E CA -0.135 56.273 56.400 0.013 0.000 0.926 154 E CB 0.472 30.184 29.700 0.020 0.000 0.934 154 E HN 0.584 nan 8.360 nan 0.000 0.452 155 R N 3.034 123.566 120.500 0.054 0.000 2.476 155 R HA 0.153 4.493 4.340 0.001 0.000 0.305 155 R C -0.288 176.050 176.300 0.065 0.000 0.965 155 R CA -0.087 56.034 56.100 0.035 0.000 0.867 155 R CB 1.084 31.391 30.300 0.011 0.000 1.176 155 R HN 0.607 nan 8.270 nan 0.000 0.447 156 Q N 1.534 121.356 119.800 0.036 0.000 2.423 156 Q HA 0.311 4.652 4.340 0.001 0.000 0.231 156 Q C -0.339 175.667 176.000 0.011 0.000 0.894 156 Q CA 0.051 55.880 55.803 0.044 0.000 0.938 156 Q CB 0.529 29.296 28.738 0.047 0.000 1.079 156 Q HN 0.518 nan 8.270 nan 0.000 0.552 157 N N 0.755 119.453 118.700 -0.004 0.000 2.452 157 N HA 0.196 4.936 4.740 0.001 0.000 0.266 157 N C 0.502 175.985 175.510 -0.046 0.000 1.209 157 N CA 1.281 54.322 53.050 -0.014 0.000 0.929 157 N CB 1.023 39.506 38.487 -0.007 0.000 1.063 157 N HN 0.452 nan 8.380 nan 0.000 0.472 158 G N 0.322 109.093 108.800 -0.049 0.000 2.176 158 G HA2 -0.235 3.725 3.960 0.001 0.000 0.232 158 G HA3 -0.235 3.725 3.960 0.001 0.000 0.232 158 G C -0.224 174.598 174.900 -0.131 0.000 0.986 158 G CA -0.129 44.923 45.100 -0.081 0.000 0.643 158 G HN 0.465 nan 8.290 nan 0.000 0.522 159 V N 1.605 121.451 119.914 -0.113 0.000 2.439 159 V HA 0.736 4.857 4.120 0.001 0.000 0.282 159 V C 0.517 176.590 176.094 -0.034 0.000 1.039 159 V CA -0.364 61.861 62.300 -0.126 0.000 0.913 159 V CB 1.610 33.395 31.823 -0.064 0.000 0.983 159 V HN 0.310 nan 8.190 nan 0.000 0.460 160 L N 4.941 126.143 121.223 -0.035 0.000 2.408 160 L HA 0.629 4.969 4.340 0.001 0.000 0.268 160 L C -0.721 176.119 176.870 -0.050 0.000 0.986 160 L CA -0.606 54.225 54.840 -0.015 0.000 0.820 160 L CB 2.366 44.416 42.059 -0.016 0.000 1.303 160 L HN 0.549 nan 8.230 nan 0.000 0.411 161 N N 1.043 119.663 118.700 -0.134 0.000 2.314 161 N HA 0.543 5.283 4.740 0.001 0.000 0.304 161 N C -1.212 173.956 175.510 -0.570 0.000 1.073 161 N CA -0.457 52.334 53.050 -0.432 0.000 0.822 161 N CB 2.382 40.429 38.487 -0.733 0.000 1.280 161 N HN 0.435 nan 8.380 nan 0.000 0.489 162 S N 0.892 116.252 115.700 -0.566 0.000 2.538 162 S HA 0.661 5.131 4.470 0.001 0.000 0.288 162 S C -1.702 172.762 174.600 -0.227 0.000 1.108 162 S CA -0.710 57.349 58.200 -0.235 0.000 0.971 162 S CB 0.713 63.901 63.200 -0.021 0.000 1.041 162 S HN 0.401 nan 8.310 nan 0.000 0.483 163 W N 3.238 124.626 121.300 0.147 0.000 2.702 163 W HA 0.324 4.985 4.660 0.001 0.000 0.331 163 W C 0.354 176.958 176.519 0.142 0.000 1.049 163 W CA -0.790 56.656 57.345 0.169 0.000 1.230 163 W CB 1.629 31.191 29.460 0.170 0.000 1.408 163 W HN 0.770 nan 8.180 nan 0.000 0.492 164 T N -0.990 113.756 114.554 0.321 0.000 2.849 164 T HA 0.170 4.521 4.350 0.001 0.000 0.284 164 T C 0.125 174.975 174.700 0.250 0.000 1.004 164 T CA -0.525 61.700 62.100 0.209 0.000 1.021 164 T CB 1.429 70.356 68.868 0.098 0.000 1.013 164 T HN 0.146 nan 8.240 nan 0.000 0.527 165 D N 0.535 121.038 120.400 0.171 0.000 2.384 165 D HA 0.122 4.763 4.640 0.001 0.000 0.244 165 D C 0.425 176.738 176.300 0.022 0.000 1.251 165 D CA -0.282 53.818 54.000 0.165 0.000 0.961 165 D CB 0.325 41.191 40.800 0.111 0.000 1.116 165 D HN 0.714 nan 8.370 nan 0.000 0.484 166 Q N 0.589 120.346 119.800 -0.071 0.000 2.286 166 Q HA -0.045 4.296 4.340 0.001 0.000 0.290 166 Q C -0.685 175.159 176.000 -0.260 0.000 1.049 166 Q CA 0.066 55.586 55.803 -0.473 0.000 0.923 166 Q CB 0.450 29.010 28.738 -0.296 0.000 1.183 166 Q HN 0.283 nan 8.270 nan 0.000 0.383 167 D N 1.432 121.648 120.400 -0.307 0.000 2.425 167 D HA 0.013 4.653 4.640 0.001 0.000 0.247 167 D C 0.241 176.476 176.300 -0.108 0.000 1.147 167 D CA 0.260 54.160 54.000 -0.166 0.000 0.879 167 D CB 0.903 41.607 40.800 -0.159 0.000 1.179 167 D HN 0.517 nan 8.370 nan 0.000 0.456 168 S N 2.578 118.240 115.700 -0.063 0.000 2.474 168 S HA -0.081 4.389 4.470 0.001 0.000 0.235 168 S C 1.391 175.973 174.600 -0.030 0.000 0.997 168 S CA 0.724 58.905 58.200 -0.032 0.000 0.949 168 S CB 0.054 63.245 63.200 -0.015 0.000 0.766 168 S HN 0.494 nan 8.310 nan 0.000 0.517 169 K N 0.808 121.182 120.400 -0.043 0.000 2.190 169 K HA 0.028 4.349 4.320 0.001 0.000 0.202 169 K C 0.893 177.468 176.600 -0.042 0.000 1.045 169 K CA 1.228 57.494 56.287 -0.035 0.000 0.976 169 K CB 0.087 32.567 32.500 -0.032 0.000 0.849 169 K HN 0.322 nan 8.250 nan 0.000 0.468 170 D N -1.161 119.203 120.400 -0.060 0.000 2.503 170 D HA 0.077 4.718 4.640 0.001 0.000 0.218 170 D C -0.199 176.049 176.300 -0.087 0.000 1.183 170 D CA -0.053 53.909 54.000 -0.063 0.000 0.827 170 D CB 0.646 41.415 40.800 -0.050 0.000 1.034 170 D HN -0.095 nan 8.370 nan 0.000 0.510 171 S N -0.867 114.768 115.700 -0.107 0.000 3.382 171 S HA -0.191 4.279 4.470 0.001 0.000 0.293 171 S C 0.711 175.222 174.600 -0.149 0.000 1.262 171 S CA 1.181 59.303 58.200 -0.130 0.000 0.969 171 S CB -2.636 60.505 63.200 -0.098 0.000 1.136 171 S HN 0.862 nan 8.310 nan 0.000 0.635 172 T N -1.454 112.997 114.554 -0.171 0.000 2.852 172 T HA 0.735 5.085 4.350 0.001 0.000 0.281 172 T C -0.279 174.109 174.700 -0.520 0.000 0.993 172 T CA -0.534 61.477 62.100 -0.149 0.000 0.933 172 T CB 0.829 69.655 68.868 -0.069 0.000 1.187 172 T HN 0.186 nan 8.240 nan 0.000 0.559 173 Y N -0.973 119.103 120.300 -0.372 0.000 2.536 173 Y HA 0.663 5.213 4.550 0.001 0.000 0.347 173 Y C 0.364 175.742 175.900 -0.869 0.000 1.000 173 Y CA -0.789 56.982 58.100 -0.549 0.000 1.051 173 Y CB 2.764 40.867 38.460 -0.595 0.000 1.259 173 Y HN 0.821 nan 8.280 nan 0.000 0.468 174 S N 2.478 118.037 115.700 -0.236 0.000 2.661 174 S HA 0.749 5.219 4.470 0.001 0.000 0.285 174 S C -1.419 173.358 174.600 0.295 0.000 1.138 174 S CA -0.946 57.266 58.200 0.021 0.000 0.855 174 S CB 2.299 65.510 63.200 0.018 0.000 1.136 174 S HN 0.656 nan 8.310 nan 0.000 0.484 175 M N 2.068 121.886 119.600 0.364 0.000 2.465 175 M HA 0.518 4.999 4.480 0.001 0.000 0.284 175 M C -1.728 174.683 176.300 0.186 0.000 1.212 175 M CA -0.387 55.034 55.300 0.203 0.000 0.910 175 M CB 2.025 34.741 32.600 0.194 0.000 1.725 175 M HN 0.787 nan 8.290 nan 0.000 0.477 176 S N 1.981 117.736 115.700 0.090 0.000 2.503 176 S HA 0.772 5.243 4.470 0.001 0.000 0.301 176 S C -1.004 173.612 174.600 0.027 0.000 1.087 176 S CA -0.604 57.723 58.200 0.212 0.000 1.042 176 S CB 1.954 65.343 63.200 0.315 0.000 1.043 176 S HN 0.691 nan 8.310 nan 0.000 0.489 177 S N 1.615 117.380 115.700 0.107 0.000 2.594 177 S HA 0.697 5.167 4.470 0.001 0.000 0.296 177 S C -1.121 173.660 174.600 0.301 0.000 1.124 177 S CA -0.442 57.867 58.200 0.182 0.000 1.011 177 S CB 1.178 64.555 63.200 0.294 0.000 1.016 177 S HN 0.836 nan 8.310 nan 0.000 0.485 178 T N 4.962 119.595 114.554 0.131 0.000 2.809 178 T HA 0.424 4.774 4.350 0.001 0.000 0.284 178 T C -0.957 173.596 174.700 -0.245 0.000 0.992 178 T CA -0.437 61.658 62.100 -0.008 0.000 0.957 178 T CB 1.121 69.964 68.868 -0.042 0.000 0.942 178 T HN 0.523 nan 8.240 nan 0.000 0.439 179 L N 4.098 124.960 121.223 -0.602 0.000 2.257 179 L HA 0.555 4.896 4.340 0.001 0.000 0.290 179 L C -0.259 176.375 176.870 -0.392 0.000 1.044 179 L CA 0.323 54.727 54.840 -0.727 0.000 0.810 179 L CB 0.615 41.862 42.059 -1.353 0.000 1.193 179 L HN 0.591 nan 8.230 nan 0.000 0.425 180 T N 6.634 121.038 114.554 -0.251 0.000 2.779 180 T HA 0.699 5.050 4.350 0.001 0.000 0.280 180 T C -0.284 174.350 174.700 -0.110 0.000 0.987 180 T CA -0.318 61.683 62.100 -0.165 0.000 0.966 180 T CB 0.911 69.707 68.868 -0.120 0.000 0.933 180 T HN 0.467 nan 8.240 nan 0.000 0.442 181 L N 1.565 122.739 121.223 -0.081 0.000 2.277 181 L HA 0.684 5.024 4.340 0.001 0.000 0.254 181 L C 0.805 177.671 176.870 -0.006 0.000 1.044 181 L CA -1.427 53.409 54.840 -0.008 0.000 0.842 181 L CB 1.775 43.882 42.059 0.080 0.000 1.422 181 L HN 0.623 nan 8.230 nan 0.000 0.422 182 T N -3.262 111.311 114.554 0.031 0.000 2.868 182 T HA 0.143 4.493 4.350 0.001 0.000 0.292 182 T C 0.818 175.559 174.700 0.067 0.000 1.028 182 T CA -0.469 61.649 62.100 0.030 0.000 1.059 182 T CB 1.296 70.184 68.868 0.034 0.000 0.991 182 T HN 0.731 nan 8.240 nan 0.000 0.531 183 K N 0.461 120.891 120.400 0.050 0.000 2.103 183 K HA -0.199 4.122 4.320 0.001 0.000 0.207 183 K C 1.387 178.074 176.600 0.146 0.000 1.048 183 K CA 1.911 58.256 56.287 0.096 0.000 0.930 183 K CB -0.279 32.255 32.500 0.056 0.000 0.716 183 K HN 0.630 nan 8.250 nan 0.000 0.444 184 D N 0.725 121.180 120.400 0.092 0.000 2.117 184 D HA -0.133 4.507 4.640 0.001 0.000 0.198 184 D C 1.751 178.102 176.300 0.084 0.000 0.982 184 D CA 1.150 55.193 54.000 0.072 0.000 0.828 184 D CB -0.038 40.788 40.800 0.042 0.000 0.967 184 D HN 0.389 nan 8.370 nan 0.000 0.464 185 E N -0.436 119.835 120.200 0.118 0.000 2.047 185 E HA -0.194 4.156 4.350 0.001 0.000 0.191 185 E C 2.010 178.770 176.600 0.266 0.000 0.987 185 E CA 0.565 57.060 56.400 0.160 0.000 0.799 185 E CB -0.204 29.602 29.700 0.176 0.000 0.752 185 E HN 0.315 nan 8.360 nan 0.000 0.449 186 Y N 2.122 122.517 120.300 0.159 0.000 2.128 186 Y HA -0.204 4.346 4.550 0.001 0.000 0.284 186 Y C 1.475 177.516 175.900 0.235 0.000 1.154 186 Y CA 1.640 59.871 58.100 0.218 0.000 1.149 186 Y CB 0.018 38.502 38.460 0.041 0.000 0.976 186 Y HN -0.045 nan 8.280 nan 0.000 0.505 187 E N -0.167 120.082 120.200 0.082 0.000 2.485 187 E HA -0.034 4.316 4.350 0.001 0.000 0.194 187 E C 1.530 178.073 176.600 -0.095 0.000 1.098 187 E CA -0.016 56.354 56.400 -0.050 0.000 0.878 187 E CB 0.033 29.756 29.700 0.039 0.000 0.939 187 E HN 0.502 nan 8.360 nan 0.000 0.503 188 R N -0.268 120.132 120.500 -0.166 0.000 2.308 188 R HA 0.123 4.463 4.340 0.001 0.000 0.202 188 R C 0.511 176.465 176.300 -0.576 0.000 0.898 188 R CA 0.302 56.175 56.100 -0.378 0.000 1.046 188 R CB 0.488 30.492 30.300 -0.494 0.000 1.026 188 R HN 0.140 nan 8.270 nan 0.000 0.512 189 H N -1.121 117.911 119.070 -0.063 0.000 2.855 189 H HA 0.201 4.758 4.556 0.001 0.000 0.363 189 H C 0.051 175.305 175.328 -0.123 0.000 1.185 189 H CA -0.620 55.341 56.048 -0.145 0.000 1.174 189 H CB 1.723 31.302 29.762 -0.305 0.000 1.857 189 H HN -0.010 nan 8.280 nan 0.000 0.565 190 N N -1.077 117.604 118.700 -0.032 0.000 2.529 190 N HA -0.044 4.697 4.740 0.001 0.000 0.231 190 N C 0.071 175.547 175.510 -0.056 0.000 1.072 190 N CA -0.096 52.948 53.050 -0.011 0.000 0.854 190 N CB 0.407 38.889 38.487 -0.009 0.000 1.465 190 N HN 0.226 nan 8.380 nan 0.000 0.452 191 S N -0.395 115.185 115.700 -0.199 0.000 2.439 191 S HA 0.333 4.804 4.470 0.001 0.000 0.282 191 S C -1.585 172.727 174.600 -0.480 0.000 1.170 191 S CA -0.586 57.462 58.200 -0.254 0.000 1.054 191 S CB -0.243 62.848 63.200 -0.182 0.000 0.956 191 S HN 0.279 nan 8.310 nan 0.000 0.490 192 Y N 2.740 122.791 120.300 -0.415 0.000 2.341 192 Y HA 0.432 4.982 4.550 0.001 0.000 0.338 192 Y C 0.550 176.328 175.900 -0.203 0.000 0.965 192 Y CA -0.623 57.309 58.100 -0.279 0.000 1.108 192 Y CB 2.285 40.523 38.460 -0.369 0.000 1.180 192 Y HN 0.464 nan 8.280 nan 0.000 0.458 193 T N 2.736 117.335 114.554 0.075 0.000 2.879 193 T HA 0.298 4.648 4.350 0.001 0.000 0.290 193 T C -1.308 173.265 174.700 -0.211 0.000 0.993 193 T CA -0.560 61.503 62.100 -0.061 0.000 0.975 193 T CB 0.886 69.704 68.868 -0.084 0.000 0.981 193 T HN 0.743 nan 8.240 nan 0.000 0.439 194 c N 5.411 123.752 118.600 -0.431 0.000 2.281 194 c HA 0.730 5.300 4.570 0.001 0.000 0.325 194 c C -0.236 173.607 174.090 -0.412 0.000 1.282 194 c CA -0.482 55.389 56.329 -0.764 0.000 1.640 194 c CB -0.839 41.131 42.510 -0.900 0.000 2.288 194 c HN 1.012 nan 8.230 nan 0.000 0.507 195 E N 4.880 124.867 120.200 -0.356 0.000 2.234 195 E HA 0.705 5.056 4.350 0.001 0.000 0.266 195 E C -1.105 175.389 176.600 -0.177 0.000 0.877 195 E CA -0.649 55.627 56.400 -0.207 0.000 0.758 195 E CB 1.835 31.451 29.700 -0.139 0.000 1.170 195 E HN 0.785 nan 8.360 nan 0.000 0.415 196 A N 2.772 125.510 122.820 -0.136 0.000 2.318 196 A HA 0.581 4.902 4.320 0.001 0.000 0.324 196 A C -0.573 176.967 177.584 -0.073 0.000 1.170 196 A CA -0.632 51.335 52.037 -0.118 0.000 0.810 196 A CB 1.602 20.522 19.000 -0.134 0.000 1.198 196 A HN 0.568 nan 8.150 nan 0.000 0.484 197 T N 3.047 117.569 114.554 -0.053 0.000 2.809 197 T HA 0.529 4.880 4.350 0.001 0.000 0.284 197 T C -0.832 173.878 174.700 0.016 0.000 0.992 197 T CA -0.136 61.953 62.100 -0.019 0.000 0.957 197 T CB 0.285 69.138 68.868 -0.025 0.000 0.942 197 T HN 0.726 nan 8.240 nan 0.000 0.439 198 H N 2.069 121.084 119.070 -0.091 0.000 2.980 198 H HA 0.279 4.836 4.556 0.001 0.000 0.367 198 H C 0.728 176.032 175.328 -0.040 0.000 1.206 198 H CA -0.744 55.248 56.048 -0.092 0.000 1.126 198 H CB 1.967 31.655 29.762 -0.122 0.000 1.838 198 H HN 0.626 nan 8.280 nan 0.000 0.552 199 K N 0.392 120.492 120.400 -0.500 0.000 2.360 199 K HA -0.094 4.226 4.320 0.001 0.000 0.201 199 K C 1.070 177.620 176.600 -0.083 0.000 1.046 199 K CA 1.948 58.080 56.287 -0.258 0.000 0.945 199 K CB -0.136 32.185 32.500 -0.299 0.000 0.750 199 K HN 0.487 nan 8.250 nan 0.000 0.464 200 T N -2.328 112.257 114.554 0.052 0.000 3.051 200 T HA -0.011 4.339 4.350 0.001 0.000 0.269 200 T C 0.727 175.483 174.700 0.095 0.000 1.127 200 T CA 0.334 62.526 62.100 0.154 0.000 1.107 200 T CB 0.037 69.088 68.868 0.304 0.000 0.898 200 T HN 0.189 nan 8.240 nan 0.000 0.517 201 S N -1.029 114.711 115.700 0.067 0.000 2.537 201 S HA 0.411 4.881 4.470 0.001 0.000 0.271 201 S C 0.745 175.354 174.600 0.014 0.000 1.148 201 S CA -0.465 57.757 58.200 0.037 0.000 0.868 201 S CB 1.446 64.669 63.200 0.038 0.000 1.115 201 S HN 0.173 nan 8.310 nan 0.000 0.461 202 T N 1.905 116.462 114.554 0.005 0.000 2.915 202 T HA 0.069 4.419 4.350 0.001 0.000 0.269 202 T C 0.662 175.358 174.700 -0.005 0.000 1.071 202 T CA 0.900 62.998 62.100 -0.004 0.000 1.132 202 T CB -0.116 68.750 68.868 -0.004 0.000 0.878 202 T HN 0.445 nan 8.240 nan 0.000 0.479 203 S N 2.496 118.196 115.700 -0.002 0.000 2.489 203 S HA 0.438 4.908 4.470 0.001 0.000 0.291 203 S C -2.382 172.213 174.600 -0.009 0.000 1.151 203 S CA -1.313 56.883 58.200 -0.007 0.000 1.082 203 S CB 1.382 64.578 63.200 -0.007 0.000 1.019 203 S HN 0.220 nan 8.310 nan 0.000 0.492 204 P HA 0.278 nan 4.420 nan 0.000 0.275 204 P C -0.798 176.482 177.300 -0.034 0.000 1.228 204 P CA -0.369 62.713 63.100 -0.029 0.000 0.786 204 P CB 0.501 32.175 31.700 -0.042 0.000 0.927 205 I N 1.905 122.450 120.570 -0.041 0.000 2.416 205 I HA 0.142 4.312 4.170 0.001 0.000 0.288 205 I C 0.155 176.230 176.117 -0.071 0.000 1.051 205 I CA -0.447 60.825 61.300 -0.045 0.000 1.375 205 I CB 0.925 38.900 38.000 -0.041 0.000 1.407 205 I HN 0.013 nan 8.210 nan 0.000 0.516 206 V N 7.350 127.225 119.914 -0.065 0.000 2.487 206 V HA 0.459 4.579 4.120 0.001 0.000 0.298 206 V C -0.121 175.927 176.094 -0.077 0.000 1.028 206 V CA -0.821 61.429 62.300 -0.083 0.000 0.860 206 V CB 1.680 33.462 31.823 -0.068 0.000 0.991 206 V HN 0.555 nan 8.190 nan 0.000 0.427 207 K N 2.737 123.075 120.400 -0.103 0.000 2.316 207 K HA 0.821 5.141 4.320 0.001 0.000 0.251 207 K C -0.915 175.645 176.600 -0.068 0.000 0.934 207 K CA -0.489 55.752 56.287 -0.077 0.000 0.802 207 K CB 2.404 34.850 32.500 -0.090 0.000 1.171 207 K HN 0.705 nan 8.250 nan 0.000 0.426 208 S N 1.248 116.939 115.700 -0.015 0.000 2.618 208 S HA 0.737 5.208 4.470 0.001 0.000 0.277 208 S C -1.012 173.659 174.600 0.119 0.000 1.138 208 S CA -0.937 57.259 58.200 -0.007 0.000 0.844 208 S CB 1.076 64.243 63.200 -0.054 0.000 1.127 208 S HN 0.529 nan 8.310 nan 0.000 0.474 209 F N -0.304 119.694 119.950 0.081 0.000 2.640 209 F HA 0.826 5.353 4.527 0.001 0.000 0.324 209 F C -0.822 175.050 175.800 0.121 0.000 1.077 209 F CA -0.997 57.050 58.000 0.079 0.000 0.965 209 F CB 1.100 40.146 39.000 0.076 0.000 1.351 209 F HN 0.493 nan 8.300 nan 0.000 0.487 210 N N 1.260 120.117 118.700 0.261 0.000 2.407 210 N HA 0.295 5.036 4.740 0.001 0.000 0.277 210 N C 0.348 176.038 175.510 0.300 0.000 0.995 210 N CA -0.715 52.425 53.050 0.151 0.000 0.903 210 N CB 1.908 40.445 38.487 0.083 0.000 1.218 210 N HN 0.899 nan 8.380 nan 0.000 0.487 211 R N 3.101 123.766 120.500 0.275 0.000 2.152 211 R HA 0.039 4.380 4.340 0.001 0.000 0.232 211 R C 0.183 176.571 176.300 0.147 0.000 1.117 211 R CA 1.605 57.868 56.100 0.271 0.000 0.981 211 R CB 0.141 30.512 30.300 0.118 0.000 0.870 211 R HN 0.644 nan 8.270 nan 0.000 0.451 212 N N -0.257 118.502 118.700 0.098 0.000 2.236 212 N HA -0.027 4.713 4.740 0.001 0.000 0.196 212 N C 0.869 176.415 175.510 0.061 0.000 1.114 212 N CA -0.166 52.922 53.050 0.062 0.000 0.859 212 N CB 0.463 38.970 38.487 0.033 0.000 0.982 212 N HN 0.215 nan 8.380 nan 0.000 0.493 213 E N 0.480 120.728 120.200 0.080 0.000 2.150 213 E HA -0.105 4.245 4.350 0.001 0.000 0.193 213 E C 0.051 176.685 176.600 0.057 0.000 0.985 213 E CA 0.864 57.303 56.400 0.065 0.000 0.814 213 E CB 0.209 29.956 29.700 0.078 0.000 0.752 213 E HN 0.492 nan 8.360 nan 0.000 0.466 214 C N 0.000 119.340 119.300 0.066 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.049 59.018 0.051 0.000 1.963 214 C CB 0.000 27.767 27.740 0.045 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568