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 3owe_1_N DATA FIRST_RESID 1 DATA SEQUENCE AQPDPKLDEL NKVSDYKSNK GTMGNVMNLY MSPPVEGRGV INSRQFLSHD DATA SEQUENCE LIFPIEYKSY NEVKTELENT ELANNYKGKK VDIFGVPYFY TcIIPKSEXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN ERDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.060 52.037 0.039 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 Q N 0.978 120.828 119.800 0.084 0.000 2.533 2 Q HA 0.451 4.791 4.340 -0.000 0.000 0.251 2 Q C -2.759 173.390 176.000 0.248 0.000 0.966 2 Q CA -1.754 54.118 55.803 0.115 0.000 0.714 2 Q CB 1.829 30.564 28.738 -0.005 0.000 1.284 2 Q HN 0.604 nan 8.270 nan 0.000 0.478 3 P HA 0.084 nan 4.420 nan 0.000 0.271 3 P C -0.664 176.733 177.300 0.161 0.000 1.216 3 P CA -0.184 63.002 63.100 0.144 0.000 0.776 3 P CB 0.707 32.448 31.700 0.068 0.000 0.881 4 D N 3.619 123.978 120.400 -0.069 0.000 2.548 4 D HA 0.014 4.654 4.640 -0.000 0.000 0.231 4 D C -1.758 174.204 176.300 -0.562 0.000 1.142 4 D CA -0.156 53.557 54.000 -0.477 0.000 0.866 4 D CB -0.484 40.069 40.800 -0.410 0.000 1.190 4 D HN 0.338 nan 8.370 nan 0.000 0.469 5 P HA 0.156 nan 4.420 nan 0.000 0.284 5 P C -0.476 176.509 177.300 -0.524 0.000 1.253 5 P CA -0.522 62.118 63.100 -0.765 0.000 0.800 5 P CB 1.113 32.023 31.700 -1.317 0.000 0.961 6 K N 1.461 121.693 120.400 -0.281 0.000 2.138 6 K HA 0.099 4.419 4.320 -0.000 0.000 0.251 6 K C 1.310 177.814 176.600 -0.159 0.000 1.015 6 K CA -0.721 55.455 56.287 -0.184 0.000 0.917 6 K CB 0.130 32.566 32.500 -0.107 0.000 1.021 6 K HN 0.210 nan 8.250 nan 0.000 0.485 7 L N 2.134 123.297 121.223 -0.100 0.000 2.197 7 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 7 L C 1.389 178.236 176.870 -0.038 0.000 1.095 7 L CA 2.037 56.843 54.840 -0.055 0.000 0.764 7 L CB -0.527 41.514 42.059 -0.030 0.000 0.897 7 L HN 0.838 nan 8.230 nan 0.000 0.436 8 D N -2.041 118.337 120.400 -0.037 0.000 2.350 8 D HA -0.108 4.532 4.640 -0.000 0.000 0.213 8 D C 1.407 177.708 176.300 0.001 0.000 1.031 8 D CA 0.451 54.444 54.000 -0.012 0.000 0.861 8 D CB -0.411 40.384 40.800 -0.009 0.000 0.926 8 D HN 0.511 nan 8.370 nan 0.000 0.520 9 E N 0.068 120.258 120.200 -0.017 0.000 2.502 9 E HA 0.165 4.515 4.350 -0.000 0.000 0.194 9 E C 0.233 176.868 176.600 0.059 0.000 1.062 9 E CA 0.010 56.423 56.400 0.022 0.000 0.867 9 E CB 0.433 30.140 29.700 0.012 0.000 0.888 9 E HN 0.324 nan 8.360 nan 0.000 0.510 10 L N 1.661 122.910 121.223 0.043 0.000 2.317 10 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 10 L C -0.039 176.913 176.870 0.137 0.000 1.024 10 L CA -0.773 54.130 54.840 0.105 0.000 0.810 10 L CB 1.366 43.478 42.059 0.089 0.000 1.240 10 L HN -0.014 nan 8.230 nan 0.000 0.427 11 N N 2.329 121.150 118.700 0.201 0.000 2.395 11 N HA 0.069 4.809 4.740 -0.000 0.000 0.246 11 N C -0.818 174.778 175.510 0.143 0.000 1.246 11 N CA 0.268 53.434 53.050 0.194 0.000 0.879 11 N CB 0.563 39.204 38.487 0.256 0.000 1.098 11 N HN 0.431 nan 8.380 nan 0.000 0.444 12 K N 1.147 121.599 120.400 0.086 0.000 2.244 12 K HA 0.235 4.555 4.320 -0.000 0.000 0.260 12 K C 0.463 177.043 176.600 -0.034 0.000 0.951 12 K CA -0.621 55.657 56.287 -0.014 0.000 0.826 12 K CB 1.869 34.357 32.500 -0.021 0.000 1.108 12 K HN 0.220 nan 8.250 nan 0.000 0.433 13 V N 1.559 121.350 119.914 -0.205 0.000 2.332 13 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 13 V C 2.067 178.167 176.094 0.009 0.000 1.055 13 V CA 2.533 64.729 62.300 -0.174 0.000 1.038 13 V CB -0.467 31.147 31.823 -0.348 0.000 0.651 13 V HN 0.942 nan 8.190 nan 0.000 0.450 14 S N -0.516 115.181 115.700 -0.005 0.000 2.423 14 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 14 S C 1.604 176.247 174.600 0.071 0.000 1.014 14 S CA 1.339 59.573 58.200 0.056 0.000 0.965 14 S CB -0.479 62.771 63.200 0.084 0.000 0.785 14 S HN 0.570 nan 8.310 nan 0.000 0.495 15 D N 0.607 121.051 120.400 0.072 0.000 2.144 15 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 15 D C 1.538 177.919 176.300 0.136 0.000 0.984 15 D CA 1.043 55.099 54.000 0.094 0.000 0.834 15 D CB -0.462 40.395 40.800 0.096 0.000 0.955 15 D HN 0.516 nan 8.370 nan 0.000 0.465 16 Y N 1.437 121.762 120.300 0.043 0.000 2.242 16 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 16 Y C 2.303 178.223 175.900 0.034 0.000 1.137 16 Y CA 1.493 59.628 58.100 0.058 0.000 1.181 16 Y CB 0.039 38.550 38.460 0.086 0.000 0.989 16 Y HN -0.162 nan 8.280 nan 0.000 0.527 17 K N -0.709 119.750 120.400 0.099 0.000 2.057 17 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 17 K C 2.214 178.804 176.600 -0.017 0.000 1.050 17 K CA 1.687 57.989 56.287 0.024 0.000 0.935 17 K CB -0.281 32.252 32.500 0.055 0.000 0.715 17 K HN 0.159 nan 8.250 nan 0.000 0.439 18 S N 1.093 116.797 115.700 0.007 0.000 2.370 18 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 18 S C 1.404 175.984 174.600 -0.033 0.000 1.033 18 S CA 1.541 59.740 58.200 -0.002 0.000 1.011 18 S CB -0.445 62.766 63.200 0.017 0.000 0.852 18 S HN 0.407 nan 8.310 nan 0.000 0.457 19 N N 1.010 119.671 118.700 -0.066 0.000 2.466 19 N HA 0.070 4.810 4.740 -0.000 0.000 0.211 19 N C -0.220 175.203 175.510 -0.145 0.000 1.256 19 N CA 0.129 53.123 53.050 -0.092 0.000 0.840 19 N CB -0.512 37.922 38.487 -0.088 0.000 1.079 19 N HN 0.222 nan 8.380 nan 0.000 0.466 20 K N -2.221 118.102 120.400 -0.128 0.000 3.160 20 K HA -0.162 4.158 4.320 -0.000 0.000 0.280 20 K C 0.431 176.911 176.600 -0.201 0.000 1.154 20 K CA 0.648 56.861 56.287 -0.122 0.000 0.822 20 K CB -1.784 30.675 32.500 -0.068 0.000 1.239 20 K HN 0.379 nan 8.250 nan 0.000 0.489 21 G N -0.119 108.445 108.800 -0.393 0.000 2.537 21 G HA2 0.422 4.382 3.960 -0.000 0.000 0.273 21 G HA3 0.422 4.382 3.960 -0.000 0.000 0.273 21 G C -0.406 174.349 174.900 -0.241 0.000 1.189 21 G CA -0.265 44.486 45.100 -0.581 0.000 0.881 21 G HN 0.047 nan 8.290 nan 0.000 0.535 22 T N 1.995 116.510 114.554 -0.065 0.000 2.912 22 T HA 0.137 4.487 4.350 -0.000 0.000 0.326 22 T C 1.218 175.881 174.700 -0.062 0.000 1.080 22 T CA -0.357 61.657 62.100 -0.144 0.000 1.000 22 T CB 1.292 69.979 68.868 -0.301 0.000 1.008 22 T HN 0.407 nan 8.240 nan 0.000 0.473 23 M N 3.038 122.627 119.600 -0.020 0.000 2.346 23 M HA 0.030 4.510 4.480 -0.000 0.000 0.263 23 M C 2.168 178.351 176.300 -0.194 0.000 1.064 23 M CA 1.486 56.755 55.300 -0.050 0.000 1.083 23 M CB -0.693 31.963 32.600 0.094 0.000 1.399 23 M HN 0.711 nan 8.290 nan 0.000 0.435 24 G N -0.078 108.548 108.800 -0.290 0.000 2.485 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.221 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.221 24 G C 1.433 176.215 174.900 -0.197 0.000 1.115 24 G CA 1.054 46.043 45.100 -0.185 0.000 0.751 24 G HN 0.520 nan 8.290 nan 0.000 0.567 25 N N 0.221 118.718 118.700 -0.338 0.000 2.244 25 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 25 N C 2.256 177.310 175.510 -0.760 0.000 1.016 25 N CA 1.093 53.870 53.050 -0.456 0.000 0.866 25 N CB -0.048 38.098 38.487 -0.568 0.000 0.980 25 N HN 0.266 nan 8.380 nan 0.000 0.430 26 V N 1.525 120.887 119.914 -0.920 0.000 2.535 26 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 26 V C 2.440 178.185 176.094 -0.581 0.000 1.045 26 V CA 0.829 62.551 62.300 -0.962 0.000 1.058 26 V CB -0.421 30.695 31.823 -1.178 0.000 0.689 26 V HN 0.216 nan 8.190 nan 0.000 0.461 27 M N 0.908 120.295 119.600 -0.354 0.000 2.106 27 M HA -0.252 4.228 4.480 -0.000 0.000 0.259 27 M C 2.083 178.402 176.300 0.031 0.000 1.068 27 M CA 2.117 57.408 55.300 -0.015 0.000 1.100 27 M CB -0.328 32.328 32.600 0.093 0.000 1.351 27 M HN 0.390 nan 8.290 nan 0.000 0.404 28 N N 0.544 119.227 118.700 -0.028 0.000 2.244 28 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 28 N C 1.703 177.244 175.510 0.051 0.000 1.016 28 N CA 1.273 54.355 53.050 0.053 0.000 0.866 28 N CB -0.586 37.944 38.487 0.072 0.000 0.980 28 N HN 0.444 nan 8.380 nan 0.000 0.430 29 L N -0.620 120.547 121.223 -0.093 0.000 2.079 29 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 29 L C 1.393 178.133 176.870 -0.216 0.000 1.081 29 L CA 1.325 56.032 54.840 -0.223 0.000 0.752 29 L CB -0.381 41.362 42.059 -0.527 0.000 0.896 29 L HN 0.181 nan 8.230 nan 0.000 0.433 30 Y N -2.935 117.479 120.300 0.191 0.000 2.462 30 Y HA 0.127 4.677 4.550 -0.000 0.000 0.253 30 Y C 2.276 178.330 175.900 0.256 0.000 1.095 30 Y CA -0.036 58.190 58.100 0.211 0.000 1.283 30 Y CB 0.123 38.683 38.460 0.167 0.000 1.138 30 Y HN 0.013 nan 8.280 nan 0.000 0.522 31 M N -0.724 119.093 119.600 0.361 0.000 2.334 31 M HA 0.062 4.542 4.480 -0.000 0.000 0.266 31 M C 0.745 177.268 176.300 0.372 0.000 1.082 31 M CA 0.688 56.200 55.300 0.353 0.000 1.141 31 M CB -0.663 32.064 32.600 0.211 0.000 1.380 31 M HN -0.084 nan 8.290 nan 0.000 0.440 32 S N 1.117 117.011 115.700 0.323 0.000 2.603 32 S HA 0.297 4.767 4.470 -0.000 0.000 0.268 32 S C -2.178 172.631 174.600 0.347 0.000 1.317 32 S CA -0.984 57.392 58.200 0.295 0.000 1.012 32 S CB 0.418 63.787 63.200 0.283 0.000 0.926 32 S HN 0.102 nan 8.310 nan 0.000 0.539 33 P HA 0.278 nan 4.420 nan 0.000 0.272 33 P C -2.533 174.838 177.300 0.118 0.000 1.230 33 P CA -1.267 61.944 63.100 0.186 0.000 0.788 33 P CB -0.388 31.371 31.700 0.099 0.000 0.949 34 P HA 0.097 nan 4.420 nan 0.000 0.282 34 P C -0.686 176.373 177.300 -0.401 0.000 1.259 34 P CA -0.303 62.400 63.100 -0.662 0.000 0.826 34 P CB 0.551 31.379 31.700 -1.453 0.000 1.064 35 V N 2.178 121.742 119.914 -0.584 0.000 2.540 35 V HA 0.012 4.132 4.120 -0.000 0.000 0.297 35 V C 0.879 176.693 176.094 -0.466 0.000 1.024 35 V CA 0.741 62.768 62.300 -0.454 0.000 1.105 35 V CB -0.890 30.615 31.823 -0.529 0.000 0.938 35 V HN 0.538 nan 8.190 nan 0.000 0.482 36 E N 3.142 123.174 120.200 -0.280 0.000 2.336 36 E HA 0.824 5.174 4.350 -0.000 0.000 0.267 36 E C -0.126 176.400 176.600 -0.123 0.000 0.906 36 E CA -0.933 55.325 56.400 -0.237 0.000 0.781 36 E CB 2.627 32.217 29.700 -0.183 0.000 1.261 36 E HN 0.771 nan 8.360 nan 0.000 0.436 37 G N 0.939 109.680 108.800 -0.099 0.000 2.766 37 G HA2 0.400 4.360 3.960 -0.000 0.000 0.297 37 G HA3 0.400 4.360 3.960 -0.000 0.000 0.297 37 G C -1.247 173.631 174.900 -0.037 0.000 1.431 37 G CA -0.713 44.348 45.100 -0.066 0.000 1.042 37 G HN 0.197 nan 8.290 nan 0.000 0.542 38 R N 0.734 121.233 120.500 -0.000 0.000 2.338 38 R HA 0.526 4.866 4.340 -0.000 0.000 0.317 38 R C 0.795 177.115 176.300 0.033 0.000 0.968 38 R CA 0.212 56.325 56.100 0.022 0.000 0.849 38 R CB 1.480 31.799 30.300 0.032 0.000 1.128 38 R HN 1.408 nan 8.270 nan 0.000 0.448 39 G N 2.415 111.242 108.800 0.046 0.000 2.369 39 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.286 39 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.286 39 G C -0.008 174.943 174.900 0.084 0.000 0.938 39 G CA 0.699 45.841 45.100 0.070 0.000 1.271 39 G HN 0.469 nan 8.290 nan 0.000 0.488 40 V N -1.008 118.968 119.914 0.103 0.000 3.103 40 V HA 0.892 5.012 4.120 -0.000 0.000 0.318 40 V C 0.533 176.787 176.094 0.268 0.000 1.114 40 V CA -1.816 60.583 62.300 0.165 0.000 1.020 40 V CB 2.301 34.231 31.823 0.178 0.000 1.085 40 V HN 0.386 nan 8.190 nan 0.000 0.446 41 I N 1.977 122.704 120.570 0.261 0.000 2.569 41 I HA 0.409 4.579 4.170 -0.000 0.000 0.296 41 I C -0.220 175.921 176.117 0.040 0.000 1.028 41 I CA -0.662 60.760 61.300 0.204 0.000 1.082 41 I CB 2.081 40.137 38.000 0.093 0.000 1.264 41 I HN 1.031 nan 8.210 nan 0.000 0.429 42 N N 2.254 120.743 118.700 -0.353 0.000 2.479 42 N HA 0.030 4.770 4.740 -0.000 0.000 0.257 42 N C 0.689 175.967 175.510 -0.387 0.000 1.232 42 N CA -0.221 52.234 53.050 -0.992 0.000 0.920 42 N CB 1.010 38.766 38.487 -1.219 0.000 1.105 42 N HN 0.660 nan 8.380 nan 0.000 0.444 43 S N 1.077 116.591 115.700 -0.311 0.000 2.483 43 S HA 0.090 4.560 4.470 -0.000 0.000 0.221 43 S C 0.659 175.184 174.600 -0.125 0.000 1.030 43 S CA -0.224 57.888 58.200 -0.147 0.000 0.925 43 S CB -0.365 62.786 63.200 -0.082 0.000 0.795 43 S HN 0.893 nan 8.310 nan 0.000 0.511 44 R N -0.623 119.785 120.500 -0.154 0.000 3.061 44 R HA 0.505 4.845 4.340 -0.000 0.000 0.265 44 R C -1.919 174.317 176.300 -0.106 0.000 1.003 44 R CA -0.971 55.069 56.100 -0.099 0.000 0.871 44 R CB 0.417 30.684 30.300 -0.055 0.000 1.458 44 R HN 0.203 nan 8.270 nan 0.000 0.431 45 Q N -0.729 119.041 119.800 -0.048 0.000 2.456 45 Q HA 0.366 4.706 4.340 -0.000 0.000 0.284 45 Q C -1.059 174.981 176.000 0.066 0.000 1.061 45 Q CA -0.711 55.077 55.803 -0.026 0.000 0.799 45 Q CB 2.245 30.953 28.738 -0.049 0.000 1.445 45 Q HN 0.466 nan 8.270 nan 0.000 0.411 46 F N 0.805 120.676 119.950 -0.133 0.000 2.435 46 F HA 0.416 4.943 4.527 -0.000 0.000 0.227 46 F C -0.114 175.598 175.800 -0.147 0.000 1.040 46 F CA 0.253 58.179 58.000 -0.123 0.000 1.025 46 F CB -0.182 38.736 39.000 -0.136 0.000 1.256 46 F HN 0.467 nan 8.300 nan 0.000 0.664 47 L N 0.449 121.299 121.223 -0.623 0.000 2.569 47 L HA 0.289 4.629 4.340 -0.000 0.000 0.247 47 L C 1.490 178.113 176.870 -0.413 0.000 1.135 47 L CA 0.181 54.644 54.840 -0.629 0.000 0.812 47 L CB 0.448 42.019 42.059 -0.815 0.000 1.431 47 L HN 0.353 nan 8.230 nan 0.000 0.499 48 S N -1.497 114.026 115.700 -0.296 0.000 2.605 48 S HA -0.005 4.465 4.470 -0.000 0.000 0.217 48 S C 0.904 175.470 174.600 -0.057 0.000 0.958 48 S CA -0.091 58.033 58.200 -0.127 0.000 0.919 48 S CB -0.447 62.720 63.200 -0.056 0.000 0.780 48 S HN 0.821 nan 8.310 nan 0.000 0.507 49 H N -0.213 118.825 119.070 -0.053 0.000 2.785 49 H HA 0.358 4.914 4.556 -0.000 0.000 0.268 49 H C -0.758 174.564 175.328 -0.011 0.000 1.153 49 H CA -0.238 55.798 56.048 -0.020 0.000 1.111 49 H CB -0.272 29.477 29.762 -0.022 0.000 1.633 49 H HN 0.600 nan 8.280 nan 0.000 0.576 50 D N 0.879 121.170 120.400 -0.182 0.000 2.497 50 D HA 0.588 5.228 4.640 -0.000 0.000 0.243 50 D C -0.524 175.753 176.300 -0.039 0.000 1.039 50 D CA -0.831 53.120 54.000 -0.083 0.000 1.052 50 D CB 2.084 42.808 40.800 -0.127 0.000 1.344 50 D HN 0.125 nan 8.370 nan 0.000 0.553 51 L N -0.374 120.846 121.223 -0.005 0.000 2.434 51 L HA 0.529 4.869 4.340 -0.000 0.000 0.260 51 L C -0.888 175.936 176.870 -0.078 0.000 0.983 51 L CA -1.016 53.787 54.840 -0.062 0.000 0.820 51 L CB 2.157 44.223 42.059 0.011 0.000 1.361 51 L HN 0.411 nan 8.230 nan 0.000 0.410 52 I N 1.580 122.006 120.570 -0.239 0.000 2.433 52 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 52 I C -1.173 174.754 176.117 -0.316 0.000 1.001 52 I CA -0.332 60.877 61.300 -0.150 0.000 1.119 52 I CB 1.791 39.733 38.000 -0.096 0.000 1.289 52 I HN 0.293 nan 8.210 nan 0.000 0.438 53 F N 5.854 125.772 119.950 -0.053 0.000 2.546 53 F HA 0.508 5.035 4.527 -0.000 0.000 0.320 53 F C -2.332 173.452 175.800 -0.027 0.000 1.076 53 F CA -2.591 55.388 58.000 -0.036 0.000 0.928 53 F CB 1.540 40.513 39.000 -0.046 0.000 1.189 53 F HN 0.166 nan 8.300 nan 0.000 0.465 54 P HA 0.311 nan 4.420 nan 0.000 0.271 54 P C -0.980 176.394 177.300 0.123 0.000 1.216 54 P CA 0.314 63.484 63.100 0.118 0.000 0.771 54 P CB 0.738 32.493 31.700 0.091 0.000 0.864 55 I N 1.746 122.373 120.570 0.095 0.000 2.984 55 I HA 0.219 4.389 4.170 -0.000 0.000 0.303 55 I C -0.943 175.232 176.117 0.097 0.000 1.381 55 I CA -0.479 60.870 61.300 0.080 0.000 0.988 55 I CB 2.429 40.465 38.000 0.060 0.000 1.307 55 I HN 0.209 nan 8.210 nan 0.000 0.460 56 E N 4.534 124.789 120.200 0.092 0.000 2.102 56 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 56 E C -1.922 174.776 176.600 0.164 0.000 0.894 56 E CA -0.445 56.017 56.400 0.103 0.000 0.746 56 E CB 1.557 31.290 29.700 0.054 0.000 1.129 56 E HN 0.396 nan 8.360 nan 0.000 0.416 57 Y N 4.542 124.890 120.300 0.081 0.000 2.332 57 Y HA 0.157 4.707 4.550 -0.000 0.000 0.325 57 Y C 0.228 176.244 175.900 0.194 0.000 1.054 57 Y CA -0.672 57.485 58.100 0.095 0.000 1.119 57 Y CB 0.466 38.959 38.460 0.056 0.000 1.168 57 Y HN 0.397 nan 8.280 nan 0.000 0.439 58 K N 1.464 121.687 120.400 -0.294 0.000 1.754 58 K HA -0.317 4.003 4.320 -0.000 0.000 0.133 58 K C 0.883 177.471 176.600 -0.019 0.000 0.942 58 K CA 2.170 58.364 56.287 -0.155 0.000 0.309 58 K CB -1.770 30.666 32.500 -0.107 0.000 0.695 58 K HN 0.784 nan 8.250 nan 0.000 0.828 59 S N 0.301 115.992 115.700 -0.016 0.000 2.575 59 S HA 0.264 4.734 4.470 -0.000 0.000 0.237 59 S C -0.061 174.403 174.600 -0.226 0.000 0.975 59 S CA -0.571 57.543 58.200 -0.144 0.000 0.960 59 S CB -0.058 62.996 63.200 -0.244 0.000 0.822 59 S HN 0.336 nan 8.310 nan 0.000 0.472 60 Y N 3.018 123.374 120.300 0.094 0.000 2.361 60 Y HA 0.453 5.003 4.550 -0.000 0.000 0.332 60 Y C 1.508 177.459 175.900 0.086 0.000 1.101 60 Y CA -0.880 57.289 58.100 0.114 0.000 1.137 60 Y CB 1.098 39.681 38.460 0.205 0.000 1.207 60 Y HN 0.304 nan 8.280 nan 0.000 0.463 61 N N 0.413 119.227 118.700 0.190 0.000 2.227 61 N HA 0.051 4.791 4.740 -0.000 0.000 0.196 61 N C -0.744 174.832 175.510 0.111 0.000 1.142 61 N CA 0.034 53.156 53.050 0.120 0.000 0.887 61 N CB 0.839 39.365 38.487 0.064 0.000 1.022 61 N HN 0.766 nan 8.380 nan 0.000 0.500 62 E N 0.576 120.849 120.200 0.121 0.000 2.393 62 E HA 0.570 4.920 4.350 -0.000 0.000 0.273 62 E C -1.187 175.428 176.600 0.025 0.000 0.918 62 E CA -1.161 55.283 56.400 0.074 0.000 0.773 62 E CB 2.587 32.313 29.700 0.043 0.000 1.275 62 E HN -0.094 nan 8.360 nan 0.000 0.451 63 V N -0.097 119.818 119.914 0.002 0.000 2.680 63 V HA 0.476 4.596 4.120 -0.000 0.000 0.309 63 V C -0.364 175.696 176.094 -0.057 0.000 1.052 63 V CA -1.072 61.169 62.300 -0.097 0.000 0.908 63 V CB 1.553 33.292 31.823 -0.140 0.000 1.001 63 V HN 0.672 nan 8.190 nan 0.000 0.431 64 K N 1.744 122.049 120.400 -0.158 0.000 2.240 64 K HA 0.500 4.820 4.320 -0.000 0.000 0.271 64 K C -0.589 175.918 176.600 -0.154 0.000 1.018 64 K CA -0.106 56.105 56.287 -0.127 0.000 0.874 64 K CB 1.351 33.744 32.500 -0.178 0.000 1.098 64 K HN 0.885 nan 8.250 nan 0.000 0.458 65 T N 3.041 117.565 114.554 -0.050 0.000 2.794 65 T HA 0.175 4.525 4.350 -0.000 0.000 0.280 65 T C -1.028 173.622 174.700 -0.085 0.000 0.987 65 T CA -0.586 61.460 62.100 -0.090 0.000 0.993 65 T CB 0.984 69.818 68.868 -0.057 0.000 0.939 65 T HN 0.749 nan 8.240 nan 0.000 0.449 66 E N 4.311 124.397 120.200 -0.191 0.000 2.202 66 E HA 0.629 4.979 4.350 -0.000 0.000 0.272 66 E C -1.124 175.510 176.600 0.057 0.000 0.951 66 E CA -0.718 55.604 56.400 -0.130 0.000 0.813 66 E CB 0.988 30.466 29.700 -0.370 0.000 1.151 66 E HN 0.532 nan 8.360 nan 0.000 0.398 67 L N 2.488 123.806 121.223 0.160 0.000 2.279 67 L HA 0.329 4.669 4.340 -0.000 0.000 0.262 67 L C 1.225 178.200 176.870 0.174 0.000 1.019 67 L CA -0.585 54.359 54.840 0.174 0.000 0.823 67 L CB 1.504 43.656 42.059 0.155 0.000 1.358 67 L HN 0.693 nan 8.230 nan 0.000 0.432 68 E N 0.359 120.624 120.200 0.108 0.000 2.216 68 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 68 E C -0.450 176.118 176.600 -0.054 0.000 0.988 68 E CA 0.622 57.037 56.400 0.025 0.000 0.834 68 E CB 0.348 30.053 29.700 0.007 0.000 0.772 68 E HN 0.738 nan 8.360 nan 0.000 0.479 69 N N -3.066 115.640 118.700 0.011 0.000 2.934 69 N HA 0.087 4.827 4.740 -0.000 0.000 0.253 69 N C 0.139 175.696 175.510 0.079 0.000 1.466 69 N CA -0.407 52.643 53.050 -0.000 0.000 0.858 69 N CB 0.770 39.246 38.487 -0.018 0.000 1.459 69 N HN -0.360 nan 8.380 nan 0.000 0.532 70 T N -0.764 113.831 114.554 0.069 0.000 2.821 70 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 70 T C 1.176 175.914 174.700 0.064 0.000 1.046 70 T CA 1.639 63.788 62.100 0.082 0.000 1.139 70 T CB -0.296 68.606 68.868 0.057 0.000 0.871 70 T HN 0.687 nan 8.240 nan 0.000 0.454 71 E N 0.485 120.713 120.200 0.046 0.000 2.077 71 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 71 E C 2.127 178.759 176.600 0.053 0.000 0.989 71 E CA 0.796 57.217 56.400 0.036 0.000 0.800 71 E CB -0.150 29.563 29.700 0.021 0.000 0.746 71 E HN 0.213 nan 8.360 nan 0.000 0.452 72 L N 0.866 122.134 121.223 0.075 0.000 2.083 72 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 72 L C 2.248 179.237 176.870 0.198 0.000 1.083 72 L CA 2.043 56.955 54.840 0.120 0.000 0.752 72 L CB -0.848 41.285 42.059 0.124 0.000 0.899 72 L HN 0.215 nan 8.230 nan 0.000 0.433 73 A N -0.760 122.160 122.820 0.167 0.000 1.930 73 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 73 A C 2.049 179.727 177.584 0.157 0.000 1.175 73 A CA 1.593 53.739 52.037 0.181 0.000 0.627 73 A CB -0.624 18.450 19.000 0.123 0.000 0.815 73 A HN 0.543 nan 8.150 nan 0.000 0.443 74 N N 0.662 119.420 118.700 0.097 0.000 2.166 74 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 74 N C 1.571 177.115 175.510 0.057 0.000 1.019 74 N CA 1.046 54.135 53.050 0.065 0.000 0.856 74 N CB -0.635 37.875 38.487 0.038 0.000 0.993 74 N HN 0.516 nan 8.380 nan 0.000 0.426 75 N N 0.067 118.776 118.700 0.016 0.000 2.192 75 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 75 N C 0.513 175.925 175.510 -0.163 0.000 1.013 75 N CA 1.186 54.170 53.050 -0.110 0.000 0.863 75 N CB 0.010 38.350 38.487 -0.245 0.000 0.990 75 N HN 0.381 nan 8.380 nan 0.000 0.430 76 Y N -0.108 120.286 120.300 0.156 0.000 2.445 76 Y HA 0.284 4.834 4.550 -0.000 0.000 0.247 76 Y C 0.694 176.694 175.900 0.168 0.000 1.129 76 Y CA -0.402 57.811 58.100 0.189 0.000 1.251 76 Y CB 0.308 38.829 38.460 0.101 0.000 1.176 76 Y HN -0.244 nan 8.280 nan 0.000 0.522 77 K N 1.140 121.670 120.400 0.215 0.000 2.472 77 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 77 K C 1.159 177.818 176.600 0.098 0.000 1.028 77 K CA 1.220 57.576 56.287 0.114 0.000 1.045 77 K CB 0.118 32.653 32.500 0.058 0.000 0.902 77 K HN 0.590 nan 8.250 nan 0.000 0.478 78 G N 3.421 112.261 108.800 0.067 0.000 2.245 78 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 78 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 78 G C -0.063 174.903 174.900 0.110 0.000 0.985 78 G CA 0.642 45.779 45.100 0.061 0.000 0.625 78 G HN 0.594 nan 8.290 nan 0.000 0.536 79 K N 0.441 120.954 120.400 0.188 0.000 2.098 79 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 79 K C 0.520 177.276 176.600 0.259 0.000 0.999 79 K CA -0.566 55.856 56.287 0.226 0.000 0.924 79 K CB 0.890 33.580 32.500 0.316 0.000 1.028 79 K HN 0.105 nan 8.250 nan 0.000 0.466 80 K N 2.222 122.751 120.400 0.215 0.000 2.349 80 K HA 0.149 4.469 4.320 -0.000 0.000 0.288 80 K C -0.707 176.045 176.600 0.253 0.000 1.058 80 K CA -0.290 56.114 56.287 0.196 0.000 0.953 80 K CB 0.292 32.873 32.500 0.135 0.000 0.997 80 K HN 0.453 nan 8.250 nan 0.000 0.477 81 V N 0.021 120.063 119.914 0.213 0.000 3.159 81 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 81 V C -1.084 175.033 176.094 0.039 0.000 1.190 81 V CA -1.175 61.225 62.300 0.167 0.000 1.037 81 V CB 2.124 34.034 31.823 0.145 0.000 1.060 81 V HN 0.568 nan 8.190 nan 0.000 0.437 82 D N 1.215 121.605 120.400 -0.017 0.000 2.228 82 D HA 0.730 5.370 4.640 -0.000 0.000 0.247 82 D C -0.712 175.487 176.300 -0.168 0.000 0.995 82 D CA -0.051 53.912 54.000 -0.062 0.000 0.903 82 D CB 2.578 43.377 40.800 -0.002 0.000 1.205 82 D HN 0.623 nan 8.370 nan 0.000 0.459 83 I N 1.016 121.476 120.570 -0.183 0.000 2.509 83 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 83 I C -1.129 174.932 176.117 -0.093 0.000 1.020 83 I CA -0.866 60.288 61.300 -0.243 0.000 1.088 83 I CB 1.760 39.522 38.000 -0.397 0.000 1.267 83 I HN 0.136 nan 8.210 nan 0.000 0.430 84 F N 4.818 124.626 119.950 -0.238 0.000 2.653 84 F HA 0.768 5.295 4.527 -0.000 0.000 0.327 84 F C -0.179 175.465 175.800 -0.261 0.000 1.195 84 F CA -0.225 57.642 58.000 -0.221 0.000 0.993 84 F CB 1.594 40.495 39.000 -0.166 0.000 1.259 84 F HN 0.479 nan 8.300 nan 0.000 0.478 85 G N 2.816 111.433 108.800 -0.305 0.000 2.554 85 G HA2 0.507 4.467 3.960 -0.000 0.000 0.306 85 G HA3 0.507 4.467 3.960 -0.000 0.000 0.306 85 G C -2.250 172.435 174.900 -0.359 0.000 1.320 85 G CA -0.718 44.250 45.100 -0.219 0.000 0.800 85 G HN 0.375 nan 8.290 nan 0.000 0.481 86 V N 2.882 122.680 119.914 -0.194 0.000 2.333 86 V HA 0.444 4.564 4.120 -0.000 0.000 0.274 86 V C -1.895 174.101 176.094 -0.164 0.000 1.028 86 V CA -1.214 60.988 62.300 -0.164 0.000 0.851 86 V CB 1.232 33.064 31.823 0.016 0.000 1.000 86 V HN 0.571 nan 8.190 nan 0.000 0.456 87 P HA 0.368 nan 4.420 nan 0.000 0.278 87 P C -1.457 175.578 177.300 -0.441 0.000 1.238 87 P CA -0.139 62.635 63.100 -0.543 0.000 0.794 87 P CB 0.945 32.080 31.700 -0.943 0.000 0.955 88 Y N -0.598 119.277 120.300 -0.709 0.000 2.605 88 Y HA 0.658 5.208 4.550 -0.000 0.000 0.343 88 Y C -0.165 175.200 175.900 -0.892 0.000 1.036 88 Y CA -1.085 56.666 58.100 -0.582 0.000 1.065 88 Y CB 0.494 38.868 38.460 -0.143 0.000 1.288 88 Y HN 0.178 nan 8.280 nan 0.000 0.481 89 F N -1.084 118.893 119.950 0.045 0.000 2.268 89 F HA 0.214 4.741 4.527 -0.000 0.000 0.262 89 F C 0.168 176.032 175.800 0.105 0.000 0.910 89 F CA -0.260 57.712 58.000 -0.046 0.000 1.142 89 F CB -0.440 38.568 39.000 0.013 0.000 1.229 89 F HN 0.474 nan 8.300 nan 0.000 0.781 90 Y N 3.986 124.474 120.300 0.313 0.000 2.802 90 Y HA 0.214 4.764 4.550 -0.000 0.000 0.333 90 Y C 1.161 177.225 175.900 0.274 0.000 1.244 90 Y CA 0.553 58.795 58.100 0.237 0.000 1.558 90 Y CB -0.227 38.370 38.460 0.227 0.000 1.233 90 Y HN 0.511 nan 8.280 nan 0.000 0.547 91 T N 0.476 114.991 114.554 -0.066 0.000 5.979 91 T HA -0.275 4.075 4.350 -0.000 0.000 0.273 91 T C 0.111 174.834 174.700 0.039 0.000 2.195 91 T CA 0.348 62.388 62.100 -0.101 0.000 3.693 91 T CB -2.548 66.241 68.868 -0.132 0.000 0.944 91 T HN 1.125 nan 8.240 nan 0.000 1.117 92 c N 3.294 121.859 118.600 -0.057 0.000 2.576 92 c HA 0.673 5.242 4.570 -0.000 0.000 0.401 92 c C 0.586 174.470 174.090 -0.344 0.000 1.314 92 c CA -0.951 55.184 56.329 -0.324 0.000 1.855 92 c CB -1.002 41.151 42.510 -0.595 0.000 2.537 92 c HN 0.550 nan 8.230 nan 0.000 0.578 93 I N 7.986 128.349 120.570 -0.344 0.000 2.354 93 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 93 I C 0.059 175.873 176.117 -0.506 0.000 1.007 93 I CA -0.262 60.778 61.300 -0.433 0.000 1.167 93 I CB 1.014 38.867 38.000 -0.245 0.000 1.320 93 I HN 0.744 nan 8.210 nan 0.000 0.458 94 I N 9.338 129.558 120.570 -0.582 0.000 2.595 94 I HA 0.382 4.551 4.170 -0.000 0.000 0.276 94 I C -2.396 173.492 176.117 -0.381 0.000 1.109 94 I CA -1.656 59.359 61.300 -0.475 0.000 1.084 94 I CB 2.056 39.862 38.000 -0.324 0.000 1.206 94 I HN 0.255 nan 8.210 nan 0.000 0.486 95 P HA 0.106 nan 4.420 nan 0.000 0.268 95 P C -0.645 176.630 177.300 -0.042 0.000 1.205 95 P CA -0.173 62.865 63.100 -0.103 0.000 0.771 95 P CB 0.956 32.522 31.700 -0.224 0.000 0.858 96 K N 1.354 121.788 120.400 0.057 0.000 2.285 96 K HA 0.051 4.371 4.320 -0.000 0.000 0.255 96 K C 1.747 178.351 176.600 0.006 0.000 1.000 96 K CA 0.300 56.606 56.287 0.031 0.000 0.887 96 K CB -0.083 32.449 32.500 0.052 0.000 0.997 96 K HN 0.257 nan 8.250 nan 0.000 0.510 97 S N 1.584 117.287 115.700 0.004 0.000 2.374 97 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 97 S C -0.275 174.327 174.600 0.002 0.000 1.037 97 S CA 1.062 59.263 58.200 0.001 0.000 1.024 97 S CB -0.401 62.799 63.200 0.000 0.000 0.861 97 S HN 0.626 nan 8.310 nan 0.000 0.456 105 G N 3.776 112.040 108.800 -0.893 0.000 2.366 105 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.299 105 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.299 105 G C 0.863 175.643 174.900 -0.200 0.000 1.020 105 G CA 0.774 45.502 45.100 -0.619 0.000 1.026 105 G HN 1.591 nan 8.290 nan 0.000 0.512 106 G N -0.407 108.352 108.800 -0.067 0.000 2.480 106 G HA2 0.122 4.082 3.960 -0.000 0.000 0.169 106 G HA3 0.122 4.082 3.960 -0.000 0.000 0.169 106 G C 1.205 176.082 174.900 -0.038 0.000 1.566 106 G CA 1.580 46.784 45.100 0.174 0.000 0.887 106 G HN 1.886 nan 8.290 nan 0.000 0.423 107 C N -0.860 118.319 119.300 -0.201 0.000 2.408 107 C HA 0.793 5.253 4.460 -0.000 0.000 0.321 107 C C 0.009 174.626 174.990 -0.622 0.000 1.245 107 C CA -1.274 57.388 59.018 -0.594 0.000 1.523 107 C CB 0.082 27.294 27.740 -0.880 0.000 2.178 107 C HN 0.646 nan 8.230 nan 0.000 0.488 108 c N 6.356 124.410 118.600 -0.910 0.000 2.848 108 c HA 0.954 5.523 4.570 -0.000 0.000 0.317 108 c C -0.081 173.559 174.090 -0.751 0.000 1.260 108 c CA -0.375 55.429 56.329 -0.875 0.000 1.656 108 c CB 1.430 43.213 42.510 -1.212 0.000 2.174 108 c HN 1.147 nan 8.230 nan 0.000 0.479 109 M N 0.533 119.906 119.600 -0.378 0.000 3.084 109 M HA 0.616 5.096 4.480 -0.000 0.000 0.273 109 M C -2.329 173.946 176.300 -0.041 0.000 1.242 109 M CA -0.641 54.635 55.300 -0.040 0.000 0.819 109 M CB 1.554 34.061 32.600 -0.156 0.000 1.625 109 M HN 0.620 nan 8.290 nan 0.000 0.493 110 Y N 0.277 120.650 120.300 0.122 0.000 2.468 110 Y HA 0.679 5.229 4.550 -0.000 0.000 0.342 110 Y C 1.135 177.062 175.900 0.046 0.000 1.021 110 Y CA 0.603 58.765 58.100 0.104 0.000 1.079 110 Y CB 1.979 40.525 38.460 0.143 0.000 1.226 110 Y HN 1.114 nan 8.280 nan 0.000 0.460 111 G N 1.503 110.395 108.800 0.153 0.000 2.652 111 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.318 111 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.318 111 G C 1.048 175.884 174.900 -0.106 0.000 1.295 111 G CA 0.620 45.733 45.100 0.020 0.000 0.999 111 G HN 2.008 nan 8.290 nan 0.000 0.548 112 G N -2.200 106.524 108.800 -0.127 0.000 2.143 112 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.249 112 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.249 112 G C 0.260 175.010 174.900 -0.249 0.000 0.981 112 G CA 0.951 45.958 45.100 -0.154 0.000 0.665 112 G HN 1.405 nan 8.290 nan 0.000 0.528 113 L N 1.441 122.421 121.223 -0.406 0.000 2.295 113 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 113 L C 0.631 177.200 176.870 -0.501 0.000 1.035 113 L CA -0.314 54.166 54.840 -0.599 0.000 0.806 113 L CB 1.892 43.282 42.059 -1.115 0.000 1.214 113 L HN 0.309 nan 8.230 nan 0.000 0.426 114 T N -1.753 112.625 114.554 -0.293 0.000 2.906 114 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 114 T C -0.410 174.252 174.700 -0.062 0.000 1.075 114 T CA -0.764 61.239 62.100 -0.162 0.000 1.005 114 T CB 1.317 70.150 68.868 -0.058 0.000 1.136 114 T HN 0.030 nan 8.240 nan 0.000 0.498 115 F N 2.701 122.767 119.950 0.193 0.000 2.543 115 F HA 0.255 4.781 4.527 -0.000 0.000 0.375 115 F C 1.434 177.285 175.800 0.086 0.000 1.075 115 F CA -0.952 57.135 58.000 0.145 0.000 1.225 115 F CB 0.119 39.185 39.000 0.110 0.000 1.099 115 F HN 0.607 nan 8.300 nan 0.000 0.561 116 N N 2.004 120.867 118.700 0.272 0.000 2.492 116 N HA 0.048 4.788 4.740 -0.000 0.000 0.260 116 N C -0.529 175.063 175.510 0.137 0.000 1.215 116 N CA 0.443 53.589 53.050 0.160 0.000 0.923 116 N CB 0.917 39.481 38.487 0.128 0.000 1.092 116 N HN 0.627 nan 8.380 nan 0.000 0.448 117 S N 0.720 116.479 115.700 0.099 0.000 2.806 117 S HA 0.517 4.987 4.470 -0.000 0.000 0.306 117 S C 0.425 175.058 174.600 0.055 0.000 1.167 117 S CA -0.542 57.703 58.200 0.075 0.000 0.847 117 S CB 1.314 64.560 63.200 0.077 0.000 1.216 117 S HN 0.615 nan 8.310 nan 0.000 0.532 118 S N 0.590 116.316 115.700 0.043 0.000 2.641 118 S HA 0.129 4.599 4.470 -0.000 0.000 0.239 118 S C 0.973 175.592 174.600 0.033 0.000 1.081 118 S CA -0.187 58.034 58.200 0.035 0.000 0.904 118 S CB -0.359 62.858 63.200 0.028 0.000 0.803 118 S HN 0.694 nan 8.310 nan 0.000 0.510 119 E N 2.723 122.942 120.200 0.032 0.000 2.165 119 E HA -0.282 4.068 4.350 -0.000 0.000 0.234 119 E C 1.024 177.643 176.600 0.031 0.000 0.823 119 E CA 1.312 57.730 56.400 0.031 0.000 1.059 119 E CB -1.159 28.562 29.700 0.035 0.000 0.874 119 E HN 0.289 nan 8.360 nan 0.000 0.555 120 N N 1.152 119.873 118.700 0.034 0.000 1.188 120 N HA -0.340 4.400 4.740 -0.000 0.000 0.143 120 N C 1.063 176.590 175.510 0.028 0.000 0.392 120 N CA 2.439 55.509 53.050 0.033 0.000 1.037 120 N CB -0.925 37.584 38.487 0.038 0.000 1.490 120 N HN 0.465 nan 8.380 nan 0.000 0.446 121 E N -0.877 119.341 120.200 0.030 0.000 4.312 121 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 121 E C 0.369 176.986 176.600 0.027 0.000 1.286 121 E CA 2.221 58.639 56.400 0.029 0.000 2.287 121 E CB -1.353 28.363 29.700 0.026 0.000 1.864 121 E HN 0.839 nan 8.360 nan 0.000 0.348 122 R N 3.411 123.925 120.500 0.024 0.000 2.308 122 R HA 0.335 4.675 4.340 -0.000 0.000 0.305 122 R C -0.586 175.726 176.300 0.021 0.000 1.053 122 R CA -0.294 55.819 56.100 0.022 0.000 0.957 122 R CB 0.328 30.639 30.300 0.018 0.000 1.022 122 R HN -0.073 nan 8.270 nan 0.000 0.461 123 D N 3.783 124.196 120.400 0.023 0.000 2.450 123 D HA 0.021 4.661 4.640 -0.000 0.000 0.247 123 D C 0.073 176.381 176.300 0.013 0.000 1.162 123 D CA 0.576 54.589 54.000 0.022 0.000 0.879 123 D CB 0.791 41.608 40.800 0.029 0.000 1.163 123 D HN 0.355 nan 8.370 nan 0.000 0.472 124 K N 1.996 122.401 120.400 0.007 0.000 2.118 124 K HA 0.546 4.866 4.320 -0.000 0.000 0.254 124 K C -0.497 176.098 176.600 -0.008 0.000 0.961 124 K CA -1.021 55.266 56.287 -0.001 0.000 0.876 124 K CB 1.662 34.160 32.500 -0.003 0.000 1.077 124 K HN 0.205 nan 8.250 nan 0.000 0.440 125 L N 2.376 123.589 121.223 -0.018 0.000 2.322 125 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 125 L C -0.900 175.937 176.870 -0.056 0.000 1.014 125 L CA -0.498 54.323 54.840 -0.032 0.000 0.815 125 L CB 1.122 43.162 42.059 -0.031 0.000 1.247 125 L HN 0.614 nan 8.230 nan 0.000 0.421 126 I N 2.386 122.906 120.570 -0.082 0.000 2.647 126 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 126 I C -0.519 175.477 176.117 -0.201 0.000 1.078 126 I CA -0.592 60.640 61.300 -0.114 0.000 1.048 126 I CB 2.394 40.343 38.000 -0.086 0.000 1.239 126 I HN 0.410 nan 8.210 nan 0.000 0.421 127 T N 4.644 119.057 114.554 -0.235 0.000 2.771 127 T HA 0.460 4.810 4.350 -0.000 0.000 0.281 127 T C -0.374 174.059 174.700 -0.446 0.000 0.982 127 T CA -0.392 61.511 62.100 -0.329 0.000 0.978 127 T CB 1.492 70.218 68.868 -0.237 0.000 0.930 127 T HN 0.194 nan 8.240 nan 0.000 0.447 128 V N 5.126 124.602 119.914 -0.729 0.000 2.357 128 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 128 V C -0.177 175.506 176.094 -0.684 0.000 1.018 128 V CA -0.920 60.890 62.300 -0.817 0.000 0.841 128 V CB 1.490 32.503 31.823 -1.349 0.000 0.991 128 V HN 0.714 nan 8.190 nan 0.000 0.437 129 Q N 3.499 123.013 119.800 -0.477 0.000 2.256 129 Q HA 0.577 4.917 4.340 -0.000 0.000 0.254 129 Q C -0.638 175.111 176.000 -0.419 0.000 0.916 129 Q CA -0.289 55.286 55.803 -0.380 0.000 0.932 129 Q CB 2.269 30.813 28.738 -0.324 0.000 1.207 129 Q HN 0.555 nan 8.270 nan 0.000 0.426 130 V N 1.986 121.713 119.914 -0.313 0.000 2.555 130 V HA 0.600 4.720 4.120 -0.000 0.000 0.302 130 V C -0.088 175.814 176.094 -0.320 0.000 1.038 130 V CA -0.585 61.518 62.300 -0.329 0.000 0.887 130 V CB 2.207 33.955 31.823 -0.126 0.000 0.991 130 V HN 0.729 nan 8.190 nan 0.000 0.434 131 T N 5.378 119.676 114.554 -0.426 0.000 2.886 131 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 131 T C -0.686 173.892 174.700 -0.203 0.000 1.012 131 T CA -0.249 61.678 62.100 -0.288 0.000 0.982 131 T CB 1.299 69.947 68.868 -0.366 0.000 1.018 131 T HN 0.420 nan 8.240 nan 0.000 0.451 132 I N 2.033 122.555 120.570 -0.080 0.000 2.498 132 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 132 I C -0.470 175.668 176.117 0.035 0.000 1.032 132 I CA -0.837 60.449 61.300 -0.022 0.000 1.073 132 I CB 1.937 39.965 38.000 0.048 0.000 1.251 132 I HN 0.632 nan 8.210 nan 0.000 0.426 133 D N 4.788 125.224 120.400 0.061 0.000 2.692 133 D HA -0.244 4.396 4.640 -0.000 0.000 0.233 133 D C 0.322 176.655 176.300 0.055 0.000 1.172 133 D CA 1.235 55.274 54.000 0.065 0.000 0.636 133 D CB -1.003 39.838 40.800 0.069 0.000 1.028 133 D HN 0.901 nan 8.370 nan 0.000 0.419 134 N N -1.733 117.008 118.700 0.068 0.000 2.800 134 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 134 N C -0.538 175.004 175.510 0.053 0.000 1.078 134 N CA 1.189 54.285 53.050 0.076 0.000 0.804 134 N CB -0.370 38.148 38.487 0.052 0.000 1.135 134 N HN 0.456 nan 8.380 nan 0.000 0.565 135 R N 0.969 121.490 120.500 0.034 0.000 2.393 135 R HA 0.337 4.677 4.340 -0.000 0.000 0.315 135 R C -0.095 176.200 176.300 -0.008 0.000 0.952 135 R CA -0.847 55.263 56.100 0.017 0.000 0.842 135 R CB 1.436 31.745 30.300 0.016 0.000 1.163 135 R HN 0.148 nan 8.270 nan 0.000 0.450 136 Q N 1.323 121.111 119.800 -0.021 0.000 2.342 136 Q HA -0.134 4.206 4.340 -0.000 0.000 0.330 136 Q C 0.295 176.268 176.000 -0.046 0.000 1.117 136 Q CA 1.022 56.789 55.803 -0.059 0.000 1.010 136 Q CB 0.671 29.377 28.738 -0.054 0.000 1.204 136 Q HN 0.782 nan 8.270 nan 0.000 0.400 137 S N 3.174 118.838 115.700 -0.060 0.000 2.917 137 S HA 0.334 4.804 4.470 -0.000 0.000 0.269 137 S C -0.782 173.812 174.600 -0.011 0.000 1.072 137 S CA 0.176 58.363 58.200 -0.023 0.000 0.967 137 S CB 0.165 63.362 63.200 -0.005 0.000 0.906 137 S HN 0.733 nan 8.310 nan 0.000 0.463 138 L N -0.743 120.462 121.223 -0.031 0.000 2.869 138 L HA 0.843 5.183 4.340 -0.000 0.000 0.265 138 L C -0.920 175.919 176.870 -0.051 0.000 1.011 138 L CA -0.332 54.502 54.840 -0.009 0.000 0.913 138 L CB 0.896 42.992 42.059 0.062 0.000 1.490 138 L HN 0.192 nan 8.230 nan 0.000 0.410 139 G N 0.913 109.673 108.800 -0.066 0.000 2.571 139 G HA2 0.799 4.759 3.960 -0.000 0.000 0.304 139 G HA3 0.799 4.759 3.960 -0.000 0.000 0.304 139 G C -1.541 173.268 174.900 -0.152 0.000 1.314 139 G CA -0.541 44.459 45.100 -0.168 0.000 0.975 139 G HN 0.998 nan 8.290 nan 0.000 0.485 140 F N -0.505 119.185 119.950 -0.433 0.000 2.715 140 F HA 0.884 5.411 4.527 -0.000 0.000 0.318 140 F C -0.284 175.237 175.800 -0.464 0.000 1.141 140 F CA -1.097 56.549 58.000 -0.590 0.000 0.950 140 F CB 1.707 39.927 39.000 -1.301 0.000 1.374 140 F HN 0.664 nan 8.300 nan 0.000 0.477 141 T N 0.193 114.597 114.554 -0.249 0.000 2.893 141 T HA 0.807 5.157 4.350 -0.000 0.000 0.291 141 T C -0.661 173.992 174.700 -0.079 0.000 1.028 141 T CA -0.637 61.320 62.100 -0.238 0.000 0.995 141 T CB 1.774 70.564 68.868 -0.130 0.000 1.051 141 T HN 1.050 nan 8.240 nan 0.000 0.470 142 I N -0.592 119.924 120.570 -0.090 0.000 2.957 142 I HA 0.893 5.063 4.170 -0.000 0.000 0.310 142 I C -0.367 175.760 176.117 0.016 0.000 1.063 142 I CA -1.064 60.260 61.300 0.040 0.000 1.033 142 I CB 2.564 40.607 38.000 0.070 0.000 1.230 142 I HN 0.903 nan 8.210 nan 0.000 0.447 143 T N -0.183 114.403 114.554 0.052 0.000 2.900 143 T HA 0.650 5.000 4.350 -0.000 0.000 0.295 143 T C -0.587 174.123 174.700 0.017 0.000 1.044 143 T CA -0.587 61.530 62.100 0.028 0.000 0.995 143 T CB 1.875 70.768 68.868 0.042 0.000 1.072 143 T HN 0.914 nan 8.240 nan 0.000 0.473 144 T N 1.079 115.629 114.554 -0.006 0.000 2.906 144 T HA 0.476 4.826 4.350 -0.000 0.000 0.295 144 T C 0.234 174.932 174.700 -0.004 0.000 1.061 144 T CA -0.704 61.380 62.100 -0.026 0.000 1.000 144 T CB 1.165 69.988 68.868 -0.075 0.000 1.103 144 T HN 0.794 nan 8.240 nan 0.000 0.486 145 N N 1.952 120.656 118.700 0.006 0.000 2.268 145 N HA 0.140 4.880 4.740 -0.000 0.000 0.204 145 N C -0.308 175.209 175.510 0.012 0.000 1.124 145 N CA -0.266 52.793 53.050 0.016 0.000 0.838 145 N CB 0.030 38.535 38.487 0.030 0.000 0.994 145 N HN 0.440 nan 8.380 nan 0.000 0.489 146 K N 0.326 120.724 120.400 -0.003 0.000 2.185 146 K HA 0.272 4.592 4.320 -0.000 0.000 0.269 146 K C 0.049 176.652 176.600 0.005 0.000 0.987 146 K CA -0.476 55.813 56.287 0.004 0.000 0.865 146 K CB 1.469 33.961 32.500 -0.012 0.000 1.090 146 K HN 0.055 nan 8.250 nan 0.000 0.450 147 N N 1.341 120.053 118.700 0.020 0.000 2.058 147 N HA -0.091 4.648 4.740 -0.000 0.000 0.191 147 N C -0.010 175.514 175.510 0.023 0.000 1.037 147 N CA 0.997 54.060 53.050 0.022 0.000 0.848 147 N CB 0.086 38.592 38.487 0.031 0.000 1.021 147 N HN 0.271 nan 8.380 nan 0.000 0.422 148 M N 1.475 121.095 119.600 0.034 0.000 2.129 148 M HA 0.343 4.823 4.480 -0.000 0.000 0.348 148 M C -0.719 175.587 176.300 0.010 0.000 1.116 148 M CA -0.627 54.694 55.300 0.035 0.000 1.022 148 M CB 1.180 33.819 32.600 0.065 0.000 1.599 148 M HN -0.164 nan 8.290 nan 0.000 0.449 149 V N 3.737 123.644 119.914 -0.011 0.000 2.914 149 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 149 V C -0.191 175.867 176.094 -0.060 0.000 1.084 149 V CA -0.555 61.714 62.300 -0.052 0.000 0.963 149 V CB 2.553 34.334 31.823 -0.070 0.000 1.025 149 V HN 0.979 nan 8.190 nan 0.000 0.432 150 T N 3.811 118.309 114.554 -0.093 0.000 2.907 150 T HA 0.255 4.605 4.350 -0.000 0.000 0.298 150 T C 1.386 176.034 174.700 -0.086 0.000 1.017 150 T CA -0.503 61.548 62.100 -0.082 0.000 1.118 150 T CB 0.754 69.565 68.868 -0.096 0.000 0.948 150 T HN 0.462 nan 8.240 nan 0.000 0.531 151 I N 1.462 121.988 120.570 -0.073 0.000 2.185 151 I HA -0.252 3.918 4.170 -0.000 0.000 0.246 151 I C 2.683 178.782 176.117 -0.030 0.000 1.088 151 I CA 1.726 62.946 61.300 -0.134 0.000 1.347 151 I CB -1.340 36.593 38.000 -0.111 0.000 1.041 151 I HN 0.915 nan 8.210 nan 0.000 0.415 152 Q N 0.711 120.466 119.800 -0.074 0.000 2.077 152 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 152 Q C 2.226 178.161 176.000 -0.108 0.000 0.989 152 Q CA 2.393 57.978 55.803 -0.363 0.000 0.853 152 Q CB -0.119 28.283 28.738 -0.560 0.000 0.907 152 Q HN 0.558 nan 8.270 nan 0.000 0.418 153 E N -0.160 119.957 120.200 -0.137 0.000 2.038 153 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 153 E C 2.085 178.629 176.600 -0.094 0.000 1.000 153 E CA 1.485 57.662 56.400 -0.371 0.000 0.803 153 E CB -0.164 29.103 29.700 -0.723 0.000 0.750 153 E HN 0.452 nan 8.360 nan 0.000 0.448 154 L N 0.731 121.957 121.223 0.005 0.000 2.017 154 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 154 L C 2.557 179.630 176.870 0.339 0.000 1.073 154 L CA 1.414 56.355 54.840 0.169 0.000 0.745 154 L CB -0.652 41.560 42.059 0.254 0.000 0.894 154 L HN 0.234 nan 8.230 nan 0.000 0.432 155 D N -0.413 120.256 120.400 0.448 0.000 2.104 155 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 155 D C 2.067 178.659 176.300 0.488 0.000 0.994 155 D CA 1.434 55.782 54.000 0.581 0.000 0.830 155 D CB -0.147 41.097 40.800 0.739 0.000 0.959 155 D HN 0.337 nan 8.370 nan 0.000 0.452 156 Y N 1.176 121.718 120.300 0.403 0.000 2.097 156 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 156 Y C 2.222 178.411 175.900 0.481 0.000 1.152 156 Y CA 2.071 60.496 58.100 0.543 0.000 1.136 156 Y CB -0.137 38.634 38.460 0.517 0.000 0.975 156 Y HN -0.126 nan 8.280 nan 0.000 0.498 157 K N 0.133 120.825 120.400 0.487 0.000 2.097 157 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 157 K C 2.361 179.172 176.600 0.352 0.000 1.049 157 K CA 1.194 57.709 56.287 0.381 0.000 0.933 157 K CB -0.420 32.275 32.500 0.326 0.000 0.717 157 K HN 0.448 nan 8.250 nan 0.000 0.442 158 A N 1.662 124.678 122.820 0.327 0.000 1.877 158 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 158 A C 2.018 179.792 177.584 0.317 0.000 1.186 158 A CA 1.407 53.673 52.037 0.383 0.000 0.620 158 A CB -0.376 18.768 19.000 0.240 0.000 0.822 158 A HN 0.201 nan 8.150 nan 0.000 0.443 159 R N -1.703 118.888 120.500 0.152 0.000 2.115 159 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 159 R C 2.202 178.537 176.300 0.059 0.000 1.111 159 R CA 1.435 57.532 56.100 -0.006 0.000 0.976 159 R CB -0.596 29.476 30.300 -0.380 0.000 0.870 159 R HN 0.804 nan 8.270 nan 0.000 0.445 160 H N 0.031 119.072 119.070 -0.049 0.000 2.321 160 H HA -0.204 4.352 4.556 -0.000 0.000 0.300 160 H C 1.867 177.203 175.328 0.012 0.000 1.087 160 H CA 2.048 58.053 56.048 -0.072 0.000 1.319 160 H CB -0.381 29.238 29.762 -0.239 0.000 1.379 160 H HN 0.284 nan 8.280 nan 0.000 0.501 161 W N 0.756 122.002 121.300 -0.090 0.000 2.335 161 W HA -0.200 4.460 4.660 -0.000 0.000 0.311 161 W C 1.911 178.199 176.519 -0.384 0.000 1.213 161 W CA 2.036 59.216 57.345 -0.276 0.000 1.274 161 W CB -0.330 28.914 29.460 -0.360 0.000 1.148 161 W HN 0.252 nan 8.180 nan 0.000 0.498 162 L N -0.488 120.733 121.223 -0.003 0.000 2.291 162 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 162 L C 2.294 179.054 176.870 -0.184 0.000 1.120 162 L CA 1.377 56.169 54.840 -0.081 0.000 0.799 162 L CB -0.957 41.114 42.059 0.020 0.000 0.925 162 L HN -0.091 nan 8.230 nan 0.000 0.446 163 T N -0.857 113.597 114.554 -0.167 0.000 2.809 163 T HA -0.163 4.187 4.350 -0.000 0.000 0.260 163 T C 1.948 176.510 174.700 -0.231 0.000 1.039 163 T CA 0.979 63.009 62.100 -0.116 0.000 1.141 163 T CB 0.023 68.929 68.868 0.064 0.000 0.869 163 T HN 0.174 nan 8.240 nan 0.000 0.437 164 K N 0.556 120.705 120.400 -0.417 0.000 2.057 164 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 164 K C 2.095 178.420 176.600 -0.458 0.000 1.049 164 K CA 1.194 57.214 56.287 -0.445 0.000 0.931 164 K CB 0.169 32.321 32.500 -0.579 0.000 0.714 164 K HN 0.222 nan 8.250 nan 0.000 0.440 165 E N -0.684 119.111 120.200 -0.676 0.000 2.340 165 E HA 0.022 4.372 4.350 -0.000 0.000 0.198 165 E C 0.941 177.274 176.600 -0.445 0.000 0.961 165 E CA 0.455 56.427 56.400 -0.714 0.000 0.905 165 E CB 0.705 29.545 29.700 -1.433 0.000 0.884 165 E HN 0.087 nan 8.360 nan 0.000 0.491 166 K N 0.529 120.742 120.400 -0.312 0.000 2.483 166 K HA 0.201 4.521 4.320 -0.000 0.000 0.206 166 K C -0.233 176.365 176.600 -0.004 0.000 1.086 166 K CA -0.180 56.061 56.287 -0.077 0.000 1.052 166 K CB 1.219 33.782 32.500 0.104 0.000 0.904 166 K HN -0.035 nan 8.250 nan 0.000 0.557 167 K N 1.040 121.399 120.400 -0.068 0.000 3.117 167 K HA -0.196 4.124 4.320 -0.000 0.000 0.269 167 K C 0.994 177.620 176.600 0.044 0.000 1.098 167 K CA 0.269 56.535 56.287 -0.036 0.000 0.785 167 K CB -1.421 31.022 32.500 -0.095 0.000 1.242 167 K HN 0.031 nan 8.250 nan 0.000 0.491 168 L N 0.148 121.408 121.223 0.062 0.000 2.010 168 L HA -0.189 4.151 4.340 -0.000 0.000 0.219 168 L C 0.485 177.245 176.870 -0.184 0.000 1.077 168 L CA 2.020 56.826 54.840 -0.057 0.000 0.773 168 L CB -0.150 41.641 42.059 -0.448 0.000 0.892 168 L HN 0.261 nan 8.230 nan 0.000 0.436 169 Y N -0.641 119.765 120.300 0.177 0.000 2.425 169 Y HA 0.620 5.170 4.550 -0.000 0.000 0.344 169 Y C 0.236 176.198 175.900 0.104 0.000 0.969 169 Y CA -1.157 57.044 58.100 0.167 0.000 1.052 169 Y CB 1.283 39.802 38.460 0.097 0.000 1.215 169 Y HN 0.138 nan 8.280 nan 0.000 0.451 170 E N 1.162 121.510 120.200 0.246 0.000 2.428 170 E HA 0.270 4.619 4.350 -0.000 0.000 0.259 170 E C -0.034 176.666 176.600 0.167 0.000 0.930 170 E CA -0.894 55.612 56.400 0.176 0.000 0.823 170 E CB 1.420 31.194 29.700 0.124 0.000 1.403 170 E HN 0.513 nan 8.360 nan 0.000 0.415 171 F N 1.388 121.376 119.950 0.064 0.000 2.095 171 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 171 F C 1.284 177.122 175.800 0.063 0.000 1.104 171 F CA 1.973 60.003 58.000 0.050 0.000 1.232 171 F CB 0.288 39.306 39.000 0.031 0.000 0.987 171 F HN 0.390 nan 8.300 nan 0.000 0.475 172 D N 0.016 120.458 120.400 0.071 0.000 2.720 172 D HA 0.365 5.005 4.640 -0.000 0.000 0.285 172 D C 0.133 176.466 176.300 0.054 0.000 1.359 172 D CA 0.678 54.679 54.000 0.002 0.000 0.818 172 D CB 0.244 41.147 40.800 0.171 0.000 1.108 172 D HN 0.451 nan 8.370 nan 0.000 0.474 173 G N -0.881 107.962 108.800 0.072 0.000 2.452 173 G HA2 0.411 4.371 3.960 -0.000 0.000 0.224 173 G HA3 0.411 4.371 3.960 -0.000 0.000 0.224 173 G C -1.458 173.508 174.900 0.111 0.000 1.208 173 G CA 0.007 45.155 45.100 0.079 0.000 0.946 173 G HN 0.250 nan 8.290 nan 0.000 0.481 174 S N -1.997 113.736 115.700 0.056 0.000 2.588 174 S HA 0.650 5.120 4.470 -0.000 0.000 0.269 174 S C 1.002 175.546 174.600 -0.095 0.000 1.157 174 S CA 0.789 59.025 58.200 0.060 0.000 0.824 174 S CB 1.164 64.434 63.200 0.118 0.000 1.126 174 S HN 2.135 nan 8.310 nan 0.000 0.464 175 A N 1.465 124.131 122.820 -0.256 0.000 2.067 175 A HA 0.307 4.627 4.320 -0.000 0.000 0.219 175 A C 0.285 177.422 177.584 -0.744 0.000 1.158 175 A CA 0.904 52.591 52.037 -0.584 0.000 0.661 175 A CB -0.589 17.901 19.000 -0.849 0.000 0.801 175 A HN 0.593 nan 8.150 nan 0.000 0.452 176 F N -2.245 117.704 119.950 -0.003 0.000 2.525 176 F HA 0.544 5.071 4.527 -0.000 0.000 0.346 176 F C 1.357 177.056 175.800 -0.167 0.000 1.072 176 F CA -0.321 57.659 58.000 -0.033 0.000 1.033 176 F CB 0.995 40.026 39.000 0.051 0.000 1.324 176 F HN 0.073 nan 8.300 nan 0.000 0.491 177 E N -0.038 120.155 120.200 -0.011 0.000 2.421 177 E HA 0.168 4.518 4.350 -0.000 0.000 0.209 177 E C -0.456 175.954 176.600 -0.316 0.000 0.871 177 E CA 0.388 56.661 56.400 -0.210 0.000 1.064 177 E CB 0.537 30.122 29.700 -0.191 0.000 1.075 177 E HN 0.520 nan 8.360 nan 0.000 0.513 178 S N -1.744 113.888 115.700 -0.114 0.000 2.588 178 S HA 0.881 5.351 4.470 -0.000 0.000 0.269 178 S C -0.036 174.744 174.600 0.300 0.000 1.157 178 S CA -0.502 57.730 58.200 0.052 0.000 0.824 178 S CB 1.565 64.807 63.200 0.070 0.000 1.126 178 S HN 0.446 nan 8.310 nan 0.000 0.464 179 G N -0.002 109.080 108.800 0.471 0.000 2.349 179 G HA2 0.596 4.556 3.960 -0.000 0.000 0.294 179 G HA3 0.596 4.556 3.960 -0.000 0.000 0.294 179 G C -1.940 173.204 174.900 0.407 0.000 1.380 179 G CA -0.152 45.154 45.100 0.345 0.000 0.811 179 G HN 1.840 nan 8.290 nan 0.000 0.519 180 Y N -1.672 118.701 120.300 0.122 0.000 2.655 180 Y HA 0.850 5.400 4.550 -0.000 0.000 0.336 180 Y C -1.157 174.830 175.900 0.146 0.000 1.154 180 Y CA -1.815 56.386 58.100 0.168 0.000 1.055 180 Y CB 1.606 40.133 38.460 0.111 0.000 1.295 180 Y HN 0.769 nan 8.280 nan 0.000 0.465 181 I N 2.043 122.801 120.570 0.315 0.000 2.465 181 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 181 I C -1.377 174.814 176.117 0.124 0.000 1.014 181 I CA -0.930 60.412 61.300 0.070 0.000 1.093 181 I CB 1.588 39.622 38.000 0.056 0.000 1.267 181 I HN 0.796 nan 8.210 nan 0.000 0.431 182 K N 7.119 127.447 120.400 -0.119 0.000 2.413 182 K HA 0.475 4.795 4.320 -0.000 0.000 0.257 182 K C -1.924 174.399 176.600 -0.461 0.000 0.946 182 K CA -0.480 55.768 56.287 -0.065 0.000 0.823 182 K CB 1.121 33.722 32.500 0.169 0.000 1.109 182 K HN 0.457 nan 8.250 nan 0.000 0.427 183 F N 1.689 121.352 119.950 -0.478 0.000 2.421 183 F HA 0.350 4.877 4.527 -0.000 0.000 0.337 183 F C 0.245 175.737 175.800 -0.515 0.000 1.105 183 F CA -0.463 57.200 58.000 -0.562 0.000 1.049 183 F CB 2.276 40.765 39.000 -0.851 0.000 1.139 183 F HN 0.301 nan 8.300 nan 0.000 0.479 184 T N 2.638 117.118 114.554 -0.123 0.000 2.812 184 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 184 T C -0.401 174.294 174.700 -0.008 0.000 0.990 184 T CA -0.899 61.159 62.100 -0.070 0.000 0.960 184 T CB 1.290 70.130 68.868 -0.046 0.000 0.948 184 T HN 0.485 nan 8.240 nan 0.000 0.438 185 E N 1.356 121.574 120.200 0.030 0.000 2.292 185 E HA 0.301 4.651 4.350 -0.000 0.000 0.258 185 E C 1.060 177.682 176.600 0.036 0.000 1.115 185 E CA -0.886 55.548 56.400 0.056 0.000 0.929 185 E CB 1.185 30.944 29.700 0.097 0.000 1.161 185 E HN 0.412 nan 8.360 nan 0.000 0.453 186 K N 1.205 121.625 120.400 0.033 0.000 2.063 186 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 186 K C 1.430 178.044 176.600 0.022 0.000 1.048 186 K CA 1.591 57.891 56.287 0.021 0.000 0.928 186 K CB -0.271 32.241 32.500 0.019 0.000 0.713 186 K HN 0.447 nan 8.250 nan 0.000 0.442 187 N N 0.868 119.587 118.700 0.031 0.000 2.635 187 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 187 N C 0.341 175.869 175.510 0.030 0.000 1.155 187 N CA 1.085 54.153 53.050 0.030 0.000 0.927 187 N CB -0.675 37.832 38.487 0.034 0.000 0.976 187 N HN 0.348 nan 8.380 nan 0.000 0.448 188 N N -1.603 117.115 118.700 0.030 0.000 2.948 188 N HA -0.211 4.529 4.740 -0.000 0.000 0.239 188 N C -0.967 174.567 175.510 0.041 0.000 0.954 188 N CA 0.931 53.997 53.050 0.027 0.000 0.941 188 N CB -1.687 36.812 38.487 0.019 0.000 1.101 188 N HN 0.648 nan 8.380 nan 0.000 0.579 189 T N -0.652 113.939 114.554 0.062 0.000 2.904 189 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 189 T C 0.311 175.078 174.700 0.110 0.000 1.018 189 T CA 0.356 62.511 62.100 0.091 0.000 1.075 189 T CB 1.875 70.810 68.868 0.111 0.000 0.986 189 T HN 0.420 nan 8.240 nan 0.000 0.523 190 S N 1.356 117.139 115.700 0.138 0.000 2.607 190 S HA 0.873 5.343 4.470 -0.000 0.000 0.273 190 S C -1.125 173.599 174.600 0.207 0.000 1.148 190 S CA -1.057 57.183 58.200 0.067 0.000 0.833 190 S CB 1.414 64.629 63.200 0.025 0.000 1.130 190 S HN 1.307 nan 8.310 nan 0.000 0.470 191 F N -2.039 117.972 119.950 0.102 0.000 2.877 191 F HA 0.921 5.448 4.527 -0.000 0.000 0.319 191 F C -1.720 174.138 175.800 0.097 0.000 1.174 191 F CA -1.242 56.770 58.000 0.019 0.000 0.903 191 F CB 0.663 39.572 39.000 -0.152 0.000 1.357 191 F HN 0.947 nan 8.300 nan 0.000 0.472 192 W N -0.350 121.006 121.300 0.094 0.000 3.066 192 W HA 0.757 5.417 4.660 -0.000 0.000 0.330 192 W C -2.885 173.640 176.519 0.011 0.000 1.253 192 W CA -1.854 55.483 57.345 -0.014 0.000 1.187 192 W CB 1.038 30.558 29.460 0.099 0.000 1.434 192 W HN 0.655 nan 8.180 nan 0.000 0.572 193 F N 1.491 121.789 119.950 0.581 0.000 2.556 193 F HA 0.167 4.694 4.527 -0.000 0.000 0.314 193 F C 0.427 176.545 175.800 0.529 0.000 1.106 193 F CA -1.021 57.162 58.000 0.306 0.000 0.911 193 F CB 1.910 41.036 39.000 0.209 0.000 1.190 193 F HN 0.123 nan 8.300 nan 0.000 0.448 194 D N 3.072 123.868 120.400 0.659 0.000 2.417 194 D HA 0.090 4.730 4.640 -0.000 0.000 0.250 194 D C 0.645 177.127 176.300 0.303 0.000 1.166 194 D CA 0.371 54.688 54.000 0.527 0.000 0.881 194 D CB 1.230 42.300 40.800 0.450 0.000 1.164 194 D HN 0.559 nan 8.370 nan 0.000 0.467 195 L N 3.168 124.539 121.223 0.246 0.000 2.492 195 L HA 0.080 4.420 4.340 -0.000 0.000 0.223 195 L C 0.336 177.108 176.870 -0.163 0.000 1.132 195 L CA 0.333 55.168 54.840 -0.009 0.000 0.850 195 L CB -0.040 41.867 42.059 -0.254 0.000 0.966 195 L HN 0.292 nan 8.230 nan 0.000 0.454 196 F N -0.257 119.912 119.950 0.365 0.000 2.522 196 F HA 0.448 4.975 4.527 -0.000 0.000 0.324 196 F C -2.054 173.919 175.800 0.289 0.000 1.077 196 F CA -2.693 55.505 58.000 0.330 0.000 0.944 196 F CB 1.152 40.283 39.000 0.218 0.000 1.175 196 F HN -0.291 nan 8.300 nan 0.000 0.468 197 P HA 0.116 nan 4.420 nan 0.000 0.274 197 P C -1.088 176.352 177.300 0.234 0.000 1.231 197 P CA -0.554 62.737 63.100 0.318 0.000 0.790 197 P CB 0.805 32.485 31.700 -0.033 0.000 0.951 198 K N 1.578 122.130 120.400 0.253 0.000 2.485 198 K HA -0.082 4.238 4.320 -0.000 0.000 0.277 198 K C 1.703 178.501 176.600 0.330 0.000 0.990 198 K CA 0.284 56.709 56.287 0.228 0.000 0.994 198 K CB 0.351 32.940 32.500 0.149 0.000 0.906 198 K HN 0.433 nan 8.250 nan 0.000 0.488 199 K N 1.442 122.014 120.400 0.286 0.000 2.280 199 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 199 K C 0.638 177.357 176.600 0.198 0.000 1.047 199 K CA 1.428 57.897 56.287 0.304 0.000 0.942 199 K CB 0.079 32.690 32.500 0.184 0.000 0.739 199 K HN 0.418 nan 8.250 nan 0.000 0.457 200 E N 0.705 120.999 120.200 0.157 0.000 2.482 200 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 200 E C 0.070 176.739 176.600 0.115 0.000 1.047 200 E CA 0.173 56.632 56.400 0.099 0.000 0.869 200 E CB 0.142 29.884 29.700 0.071 0.000 0.836 200 E HN 0.137 nan 8.360 nan 0.000 0.520 201 L N 1.280 122.636 121.223 0.222 0.000 2.583 201 L HA 0.162 4.502 4.340 -0.000 0.000 0.239 201 L C -1.103 175.939 176.870 0.287 0.000 1.347 201 L CA -0.194 54.781 54.840 0.224 0.000 1.246 201 L CB 0.031 42.237 42.059 0.245 0.000 1.496 201 L HN -0.231 nan 8.230 nan 0.000 0.413 202 V N 2.482 122.470 119.914 0.123 0.000 2.569 202 V HA 0.478 4.598 4.120 -0.000 0.000 0.301 202 V C -1.781 174.351 176.094 0.064 0.000 1.044 202 V CA -1.211 61.126 62.300 0.061 0.000 0.874 202 V CB 1.528 33.285 31.823 -0.110 0.000 1.002 202 V HN 0.404 nan 8.190 nan 0.000 0.424 203 P HA 0.207 nan 4.420 nan 0.000 0.271 203 P C -0.685 176.774 177.300 0.265 0.000 1.233 203 P CA -0.367 62.839 63.100 0.177 0.000 0.789 203 P CB 0.634 32.449 31.700 0.191 0.000 0.951 204 F N 1.503 121.568 119.950 0.191 0.000 2.462 204 F HA 0.197 4.724 4.527 -0.000 0.000 0.360 204 F C -0.220 175.677 175.800 0.162 0.000 1.134 204 F CA -0.500 57.607 58.000 0.178 0.000 1.148 204 F CB 0.169 39.256 39.000 0.145 0.000 1.147 204 F HN -0.071 nan 8.300 nan 0.000 0.550 205 V N 10.688 130.284 119.914 -0.531 0.000 2.339 205 V HA 0.138 4.258 4.120 -0.000 0.000 0.261 205 V C -1.421 174.097 176.094 -0.959 0.000 1.058 205 V CA -1.235 60.699 62.300 -0.610 0.000 0.897 205 V CB 0.813 32.306 31.823 -0.551 0.000 1.052 205 V HN 0.658 nan 8.190 nan 0.000 0.480 206 P HA -0.209 nan 4.420 nan 0.000 0.216 206 P C 1.456 178.314 177.300 -0.736 0.000 1.150 206 P CA 1.553 64.223 63.100 -0.717 0.000 0.843 206 P CB -0.019 31.524 31.700 -0.262 0.000 0.787 207 Y N -0.041 119.822 120.300 -0.728 0.000 2.421 207 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 207 Y C 1.594 177.274 175.900 -0.367 0.000 1.136 207 Y CA 0.880 58.644 58.100 -0.559 0.000 1.255 207 Y CB -1.335 37.002 38.460 -0.204 0.000 0.991 207 Y HN -0.147 nan 8.280 nan 0.000 0.552 208 K N -0.662 119.252 120.400 -0.811 0.000 2.432 208 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 208 K C 1.182 177.556 176.600 -0.377 0.000 1.038 208 K CA 0.915 56.863 56.287 -0.564 0.000 0.986 208 K CB -0.155 31.992 32.500 -0.588 0.000 0.782 208 K HN 0.458 nan 8.250 nan 0.000 0.485 209 F N 0.039 119.671 119.950 -0.530 0.000 2.553 209 F HA 0.142 4.669 4.527 -0.000 0.000 0.282 209 F C 1.380 176.925 175.800 -0.425 0.000 1.089 209 F CA 0.178 57.954 58.000 -0.373 0.000 1.411 209 F CB 0.390 39.257 39.000 -0.222 0.000 1.125 209 F HN -0.198 nan 8.300 nan 0.000 0.610 210 L N 1.223 122.320 121.223 -0.210 0.000 2.492 210 L HA -0.099 4.241 4.340 -0.000 0.000 0.223 210 L C 1.733 178.143 176.870 -0.768 0.000 1.132 210 L CA 0.574 55.227 54.840 -0.313 0.000 0.850 210 L CB -0.740 41.337 42.059 0.028 0.000 0.966 210 L HN 0.282 nan 8.230 nan 0.000 0.454 211 N N 1.677 119.737 118.700 -1.067 0.000 2.453 211 N HA -0.232 4.508 4.740 -0.000 0.000 0.183 211 N C 1.721 176.780 175.510 -0.752 0.000 1.041 211 N CA 1.412 53.633 53.050 -1.382 0.000 0.900 211 N CB -0.848 37.047 38.487 -0.986 0.000 0.961 211 N HN 0.593 nan 8.380 nan 0.000 0.443 212 I N -2.833 117.278 120.570 -0.766 0.000 2.367 212 I HA -0.293 3.877 4.170 -0.000 0.000 0.256 212 I C 0.841 176.634 176.117 -0.541 0.000 1.132 212 I CA 1.464 62.321 61.300 -0.738 0.000 1.397 212 I CB -0.622 36.672 38.000 -1.177 0.000 1.074 212 I HN -0.118 nan 8.210 nan 0.000 0.435 213 Y N 1.896 122.025 120.300 -0.285 0.000 2.466 213 Y HA 0.358 4.908 4.550 -0.000 0.000 0.272 213 Y C 2.502 178.406 175.900 0.006 0.000 1.169 213 Y CA -0.013 58.033 58.100 -0.090 0.000 1.285 213 Y CB -0.652 37.803 38.460 -0.008 0.000 1.078 213 Y HN 0.174 nan 8.280 nan 0.000 0.523 214 G N 0.385 109.260 108.800 0.125 0.000 2.509 214 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 214 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 214 G C 1.153 176.119 174.900 0.111 0.000 1.124 214 G CA 0.963 46.193 45.100 0.218 0.000 0.776 214 G HN 0.466 nan 8.290 nan 0.000 0.547 215 D N 0.093 120.518 120.400 0.043 0.000 2.309 215 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 215 D C 1.089 177.416 176.300 0.044 0.000 0.968 215 D CA 0.340 54.351 54.000 0.018 0.000 0.882 215 D CB -0.882 39.891 40.800 -0.046 0.000 0.918 215 D HN 0.295 nan 8.370 nan 0.000 0.503 216 N N -0.698 118.040 118.700 0.064 0.000 2.714 216 N HA -0.268 4.472 4.740 -0.000 0.000 0.252 216 N C -0.899 174.627 175.510 0.026 0.000 1.014 216 N CA 0.682 53.752 53.050 0.032 0.000 0.735 216 N CB -0.818 37.680 38.487 0.017 0.000 0.924 216 N HN 0.251 nan 8.380 nan 0.000 0.540 217 K N 0.176 120.584 120.400 0.012 0.000 2.416 217 K HA 0.351 4.671 4.320 -0.000 0.000 0.283 217 K C -0.751 175.847 176.600 -0.004 0.000 1.037 217 K CA -0.214 56.064 56.287 -0.014 0.000 0.995 217 K CB 0.764 33.215 32.500 -0.082 0.000 0.938 217 K HN 0.086 nan 8.250 nan 0.000 0.475 218 V N 5.656 125.576 119.914 0.010 0.000 2.628 218 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 218 V C -0.601 175.510 176.094 0.027 0.000 1.045 218 V CA -0.682 61.625 62.300 0.012 0.000 0.905 218 V CB 1.583 33.422 31.823 0.026 0.000 0.997 218 V HN 0.705 nan 8.190 nan 0.000 0.436 219 V N -0.188 119.740 119.914 0.024 0.000 3.159 219 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 219 V C -0.782 175.331 176.094 0.033 0.000 1.190 219 V CA -0.901 61.424 62.300 0.041 0.000 1.037 219 V CB 2.161 34.018 31.823 0.057 0.000 1.060 219 V HN 0.732 nan 8.190 nan 0.000 0.437 220 D N 1.880 122.302 120.400 0.037 0.000 2.358 220 D HA 0.155 4.795 4.640 -0.000 0.000 0.258 220 D C 1.487 177.801 176.300 0.023 0.000 1.223 220 D CA 0.934 54.952 54.000 0.029 0.000 0.886 220 D CB 1.816 42.633 40.800 0.028 0.000 1.120 220 D HN 0.930 nan 8.370 nan 0.000 0.482 221 S N 3.441 119.149 115.700 0.014 0.000 2.474 221 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 221 S C 1.409 176.009 174.600 0.001 0.000 0.997 221 S CA 0.641 58.844 58.200 0.006 0.000 0.949 221 S CB 0.086 63.283 63.200 -0.005 0.000 0.766 221 S HN 0.457 nan 8.310 nan 0.000 0.517 222 K N 1.057 121.460 120.400 0.004 0.000 2.418 222 K HA 0.116 4.436 4.320 -0.000 0.000 0.195 222 K C 1.569 178.167 176.600 -0.004 0.000 1.035 222 K CA 0.918 57.205 56.287 -0.001 0.000 1.003 222 K CB 0.131 32.633 32.500 0.002 0.000 0.793 222 K HN 0.622 nan 8.250 nan 0.000 0.494 223 S N -0.828 114.874 115.700 0.003 0.000 2.744 223 S HA 0.155 4.625 4.470 -0.000 0.000 0.265 223 S C 0.417 175.019 174.600 0.004 0.000 1.065 223 S CA -0.611 57.589 58.200 0.000 0.000 1.191 223 S CB 0.302 63.506 63.200 0.007 0.000 1.150 223 S HN -0.005 nan 8.310 nan 0.000 0.646 224 I N 3.182 123.762 120.570 0.017 0.000 2.752 224 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 224 I C 0.160 176.275 176.117 -0.004 0.000 1.188 224 I CA 0.567 61.887 61.300 0.035 0.000 1.427 224 I CB 0.991 39.041 38.000 0.085 0.000 1.365 224 I HN 0.347 nan 8.210 nan 0.000 0.585 225 K N 7.553 127.941 120.400 -0.021 0.000 2.164 225 K HA 0.561 4.881 4.320 -0.000 0.000 0.258 225 K C -1.227 175.271 176.600 -0.170 0.000 0.951 225 K CA -0.660 55.573 56.287 -0.090 0.000 0.844 225 K CB 1.238 33.687 32.500 -0.084 0.000 1.099 225 K HN 0.573 nan 8.250 nan 0.000 0.435 226 M N 3.249 122.687 119.600 -0.269 0.000 2.263 226 M HA 0.316 4.796 4.480 -0.000 0.000 0.295 226 M C -1.285 174.751 176.300 -0.440 0.000 1.028 226 M CA -0.512 54.509 55.300 -0.464 0.000 0.921 226 M CB 2.325 34.650 32.600 -0.459 0.000 1.601 226 M HN 0.526 nan 8.290 nan 0.000 0.440 227 E N 1.721 121.646 120.200 -0.460 0.000 2.343 227 E HA 0.745 5.095 4.350 -0.000 0.000 0.270 227 E C -1.460 174.812 176.600 -0.547 0.000 0.895 227 E CA -1.018 55.097 56.400 -0.476 0.000 0.767 227 E CB 3.544 33.045 29.700 -0.332 0.000 1.248 227 E HN 0.308 nan 8.360 nan 0.000 0.440 228 V N 2.490 121.971 119.914 -0.721 0.000 2.638 228 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 228 V C -1.443 174.057 176.094 -0.990 0.000 1.052 228 V CA -0.723 61.197 62.300 -0.633 0.000 0.885 228 V CB 1.092 32.687 31.823 -0.380 0.000 0.999 228 V HN 0.526 nan 8.190 nan 0.000 0.424 229 F N 5.374 124.934 119.950 -0.649 0.000 2.449 229 F HA 0.721 5.248 4.527 -0.000 0.000 0.342 229 F C -0.152 175.398 175.800 -0.417 0.000 1.127 229 F CA -0.523 57.117 58.000 -0.600 0.000 0.975 229 F CB 1.493 39.947 39.000 -0.910 0.000 1.146 229 F HN 0.134 nan 8.300 nan 0.000 0.444 230 L N 3.820 124.925 121.223 -0.196 0.000 2.370 230 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 230 L C -0.854 176.003 176.870 -0.020 0.000 1.002 230 L CA -0.902 53.819 54.840 -0.198 0.000 0.818 230 L CB 2.143 43.804 42.059 -0.663 0.000 1.325 230 L HN 0.510 nan 8.230 nan 0.000 0.418 231 N N 0.513 119.266 118.700 0.088 0.000 2.342 231 N HA 0.444 5.184 4.740 -0.000 0.000 0.293 231 N C -0.585 175.054 175.510 0.215 0.000 1.026 231 N CA -0.463 52.665 53.050 0.129 0.000 0.857 231 N CB 2.302 40.840 38.487 0.084 0.000 1.256 231 N HN 0.616 nan 8.380 nan 0.000 0.484 232 T N -2.044 112.636 114.554 0.210 0.000 2.847 232 T HA 0.250 4.600 4.350 -0.000 0.000 0.279 232 T C 0.527 175.295 174.700 0.113 0.000 0.984 232 T CA -0.378 61.826 62.100 0.173 0.000 0.988 232 T CB 1.069 70.015 68.868 0.131 0.000 1.040 232 T HN 0.494 nan 8.240 nan 0.000 0.528 233 H N 0.000 119.077 119.070 0.012 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 233 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496