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 1n9b_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LCGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELCAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GASXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.708 174.600 0.180 0.000 1.055 26 S CA 0.000 58.244 58.200 0.073 0.000 1.107 26 S CB 0.000 63.229 63.200 0.048 0.000 0.593 27 P HA 0.305 nan 4.420 nan 0.000 0.275 27 P C -0.780 176.493 177.300 -0.045 0.000 1.266 27 P CA -0.585 62.526 63.100 0.017 0.000 0.793 27 P CB 0.294 31.975 31.700 -0.032 0.000 1.074 28 Q N 0.324 119.977 119.800 -0.245 0.000 2.428 28 Q HA 0.010 4.350 4.340 -0.000 0.000 0.276 28 Q C -1.580 174.351 176.000 -0.115 0.000 1.059 28 Q CA -0.929 54.687 55.803 -0.311 0.000 0.923 28 Q CB -0.743 27.830 28.738 -0.276 0.000 1.283 28 Q HN 0.308 nan 8.270 nan 0.000 0.447 29 P HA -0.175 nan 4.420 nan 0.000 0.215 29 P C 1.448 178.684 177.300 -0.106 0.000 1.157 29 P CA 1.113 64.190 63.100 -0.039 0.000 0.874 29 P CB 0.154 31.852 31.700 -0.004 0.000 0.790 30 L N -0.432 120.720 121.223 -0.118 0.000 2.083 30 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 30 L C 2.362 179.082 176.870 -0.249 0.000 1.083 30 L CA 1.976 56.704 54.840 -0.186 0.000 0.752 30 L CB -0.879 41.114 42.059 -0.110 0.000 0.899 30 L HN 0.051 nan 8.230 nan 0.000 0.433 31 E N -0.928 119.168 120.200 -0.174 0.000 2.077 31 E HA -0.299 4.050 4.350 -0.000 0.000 0.193 31 E C 1.752 178.253 176.600 -0.164 0.000 0.989 31 E CA 1.270 57.575 56.400 -0.158 0.000 0.800 31 E CB -0.363 29.269 29.700 -0.114 0.000 0.746 31 E HN 0.498 nan 8.360 nan 0.000 0.452 32 Q N 0.284 120.000 119.800 -0.140 0.000 2.079 32 Q HA -0.018 4.321 4.340 -0.000 0.000 0.200 32 Q C 2.050 177.945 176.000 -0.175 0.000 0.974 32 Q CA 1.562 57.294 55.803 -0.119 0.000 0.840 32 Q CB -0.480 28.214 28.738 -0.072 0.000 0.898 32 Q HN 0.525 nan 8.270 nan 0.000 0.430 33 I N 0.193 120.608 120.570 -0.259 0.000 2.208 33 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 33 I C 2.144 177.994 176.117 -0.446 0.000 1.097 33 I CA 1.552 62.625 61.300 -0.378 0.000 1.363 33 I CB -0.264 37.403 38.000 -0.555 0.000 1.051 33 I HN 0.185 nan 8.210 nan 0.000 0.413 34 K N 0.633 120.725 120.400 -0.513 0.000 2.057 34 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 34 K C 2.105 178.601 176.600 -0.174 0.000 1.049 34 K CA 1.262 57.316 56.287 -0.387 0.000 0.931 34 K CB -0.234 32.057 32.500 -0.347 0.000 0.714 34 K HN 0.260 nan 8.250 nan 0.000 0.440 35 L N 1.164 122.300 121.223 -0.145 0.000 2.046 35 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 35 L C 2.710 179.544 176.870 -0.060 0.000 1.077 35 L CA 1.511 56.303 54.840 -0.081 0.000 0.747 35 L CB -0.686 41.331 42.059 -0.069 0.000 0.896 35 L HN 0.314 nan 8.230 nan 0.000 0.432 36 S N -0.576 115.079 115.700 -0.075 0.000 2.368 36 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 36 S C 1.737 176.335 174.600 -0.004 0.000 1.030 36 S CA 1.269 59.446 58.200 -0.039 0.000 0.999 36 S CB -0.408 62.764 63.200 -0.047 0.000 0.844 36 S HN 0.469 nan 8.310 nan 0.000 0.459 37 E N 1.525 121.727 120.200 0.004 0.000 2.077 37 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 37 E C 2.582 179.214 176.600 0.052 0.000 0.989 37 E CA 1.493 57.935 56.400 0.070 0.000 0.800 37 E CB -0.339 29.445 29.700 0.139 0.000 0.746 37 E HN 0.852 nan 8.360 nan 0.000 0.452 38 S N 1.005 116.719 115.700 0.024 0.000 2.368 38 S HA -0.231 4.239 4.470 -0.000 0.000 0.225 38 S C 1.998 176.608 174.600 0.018 0.000 1.030 38 S CA 1.073 59.286 58.200 0.022 0.000 0.999 38 S CB -0.284 62.921 63.200 0.007 0.000 0.844 38 S HN 0.230 nan 8.310 nan 0.000 0.459 39 Q N 0.561 120.366 119.800 0.010 0.000 2.123 39 Q HA 0.213 4.553 4.340 -0.000 0.000 0.199 39 Q C 2.212 178.222 176.000 0.018 0.000 0.966 39 Q CA 1.125 56.934 55.803 0.009 0.000 0.845 39 Q CB -0.272 28.466 28.738 -0.000 0.000 0.907 39 Q HN 0.541 nan 8.270 nan 0.000 0.439 40 L N -0.282 120.957 121.223 0.027 0.000 2.418 40 L HA 0.034 4.374 4.340 -0.000 0.000 0.218 40 L C 0.646 177.542 176.870 0.043 0.000 1.125 40 L CA 0.055 54.917 54.840 0.036 0.000 0.835 40 L CB 0.167 42.255 42.059 0.047 0.000 0.953 40 L HN 0.069 nan 8.230 nan 0.000 0.454 41 S N -0.437 115.291 115.700 0.046 0.000 3.445 41 S HA -0.164 4.306 4.470 -0.000 0.000 0.319 41 S C 0.525 175.165 174.600 0.066 0.000 1.209 41 S CA 0.566 58.796 58.200 0.051 0.000 0.934 41 S CB -1.741 61.482 63.200 0.037 0.000 0.999 41 S HN 0.695 nan 8.310 nan 0.000 0.582 42 G N -0.131 108.721 108.800 0.086 0.000 2.788 42 G HA2 0.690 4.649 3.960 -0.000 0.000 0.293 42 G HA3 0.690 4.649 3.960 -0.000 0.000 0.293 42 G C -0.846 174.151 174.900 0.162 0.000 1.305 42 G CA -0.999 44.167 45.100 0.110 0.000 1.005 42 G HN 0.315 nan 8.290 nan 0.000 0.496 43 R N -0.317 120.305 120.500 0.204 0.000 2.349 43 R HA 0.555 4.895 4.340 -0.000 0.000 0.299 43 R C -1.019 175.544 176.300 0.438 0.000 1.027 43 R CA -0.323 55.962 56.100 0.309 0.000 0.958 43 R CB 1.245 31.675 30.300 0.216 0.000 1.047 43 R HN 0.228 nan 8.270 nan 0.000 0.468 44 V N 2.964 123.156 119.914 0.463 0.000 2.581 44 V HA 0.621 4.741 4.120 -0.000 0.000 0.303 44 V C 0.372 176.705 176.094 0.398 0.000 1.041 44 V CA -0.648 61.860 62.300 0.346 0.000 0.907 44 V CB 1.853 33.819 31.823 0.237 0.000 0.994 44 V HN 0.958 nan 8.190 nan 0.000 0.442 45 G N 3.819 112.528 108.800 -0.151 0.000 2.566 45 G HA2 0.737 4.696 3.960 -0.000 0.000 0.311 45 G HA3 0.737 4.696 3.960 -0.000 0.000 0.311 45 G C -1.150 173.697 174.900 -0.088 0.000 1.322 45 G CA -0.526 44.458 45.100 -0.193 0.000 0.969 45 G HN 0.638 nan 8.290 nan 0.000 0.490 46 M N 2.675 122.336 119.600 0.102 0.000 2.421 46 M HA 0.615 5.095 4.480 -0.000 0.000 0.287 46 M C -2.112 174.240 176.300 0.087 0.000 1.183 46 M CA -0.831 54.507 55.300 0.062 0.000 0.916 46 M CB 2.203 34.842 32.600 0.066 0.000 1.701 46 M HN 0.314 nan 8.290 nan 0.000 0.470 47 I N 2.578 123.176 120.570 0.046 0.000 2.647 47 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 47 I C -1.069 175.063 176.117 0.026 0.000 1.078 47 I CA -0.317 61.011 61.300 0.046 0.000 1.048 47 I CB 2.277 40.305 38.000 0.047 0.000 1.239 47 I HN 0.781 nan 8.210 nan 0.000 0.421 48 E N 7.104 127.311 120.200 0.013 0.000 2.191 48 E HA 0.550 4.900 4.350 -0.000 0.000 0.263 48 E C -1.656 174.927 176.600 -0.028 0.000 0.881 48 E CA -0.563 55.830 56.400 -0.011 0.000 0.757 48 E CB 2.217 31.891 29.700 -0.043 0.000 1.147 48 E HN 0.615 nan 8.360 nan 0.000 0.414 49 M N 4.458 124.048 119.600 -0.018 0.000 2.446 49 M HA 0.273 4.753 4.480 -0.000 0.000 0.294 49 M C -1.304 174.983 176.300 -0.022 0.000 1.158 49 M CA -0.746 54.543 55.300 -0.019 0.000 0.899 49 M CB 2.015 34.619 32.600 0.005 0.000 1.687 49 M HN 0.496 nan 8.290 nan 0.000 0.455 50 D N 3.461 123.841 120.400 -0.034 0.000 2.417 50 D HA 0.008 4.648 4.640 -0.000 0.000 0.250 50 D C 0.694 176.990 176.300 -0.007 0.000 1.166 50 D CA 0.001 53.986 54.000 -0.024 0.000 0.881 50 D CB 1.182 41.962 40.800 -0.034 0.000 1.164 50 D HN 0.722 nan 8.370 nan 0.000 0.467 51 L N 5.816 127.040 121.223 0.000 0.000 2.056 51 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 51 L C 2.186 179.051 176.870 -0.009 0.000 1.078 51 L CA 2.206 57.044 54.840 -0.003 0.000 0.749 51 L CB -0.732 41.319 42.059 -0.015 0.000 0.901 51 L HN 0.577 nan 8.230 nan 0.000 0.433 52 A N -1.190 121.620 122.820 -0.015 0.000 1.898 52 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 52 A C 2.375 179.952 177.584 -0.011 0.000 1.181 52 A CA 2.051 54.079 52.037 -0.016 0.000 0.620 52 A CB -0.770 18.218 19.000 -0.019 0.000 0.819 52 A HN 0.630 nan 8.150 nan 0.000 0.442 53 S N -3.484 112.209 115.700 -0.012 0.000 2.505 53 S HA 0.423 4.893 4.470 -0.000 0.000 0.216 53 S C 1.422 176.016 174.600 -0.009 0.000 1.018 53 S CA 1.152 59.345 58.200 -0.011 0.000 0.911 53 S CB 0.274 63.466 63.200 -0.014 0.000 0.818 53 S HN 1.936 nan 8.310 nan 0.000 0.497 54 G N 1.940 110.736 108.800 -0.008 0.000 2.176 54 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 54 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 54 G C 0.098 174.992 174.900 -0.010 0.000 0.979 54 G CA 0.126 45.223 45.100 -0.005 0.000 0.641 54 G HN 0.755 nan 8.290 nan 0.000 0.530 55 R N 1.246 121.735 120.500 -0.017 0.000 2.504 55 R HA 0.299 4.639 4.340 -0.000 0.000 0.291 55 R C -0.214 176.070 176.300 -0.026 0.000 0.974 55 R CA 0.902 56.988 56.100 -0.023 0.000 1.077 55 R CB 0.023 30.303 30.300 -0.033 0.000 0.926 55 R HN 0.140 nan 8.270 nan 0.000 0.407 56 T N 6.464 121.006 114.554 -0.020 0.000 2.749 56 T HA 0.194 4.544 4.350 -0.000 0.000 0.295 56 T C 0.609 175.292 174.700 -0.029 0.000 0.936 56 T CA -0.593 61.497 62.100 -0.017 0.000 1.060 56 T CB 0.955 69.822 68.868 -0.001 0.000 0.904 56 T HN 0.404 nan 8.240 nan 0.000 0.500 57 L N 2.138 123.333 121.223 -0.047 0.000 2.541 57 L HA 0.338 4.678 4.340 -0.000 0.000 0.189 57 L C 1.410 178.263 176.870 -0.029 0.000 1.374 57 L CA -0.057 54.745 54.840 -0.062 0.000 2.938 57 L CB -0.743 41.241 42.059 -0.126 0.000 2.789 57 L HN 0.447 nan 8.230 nan 0.000 1.068 58 T N 0.994 115.529 114.554 -0.031 0.000 2.916 58 T HA 0.506 4.856 4.350 -0.000 0.000 0.303 58 T C -0.275 174.455 174.700 0.050 0.000 1.025 58 T CA 0.180 62.286 62.100 0.011 0.000 1.142 58 T CB 0.365 69.234 68.868 0.002 0.000 0.947 58 T HN 0.532 nan 8.240 nan 0.000 0.544 59 A N 3.672 126.553 122.820 0.102 0.000 2.550 59 A HA 0.506 4.826 4.320 -0.000 0.000 0.282 59 A C -1.429 176.288 177.584 0.222 0.000 1.071 59 A CA -0.822 51.294 52.037 0.132 0.000 0.838 59 A CB 1.040 20.088 19.000 0.080 0.000 1.361 59 A HN 0.863 nan 8.150 nan 0.000 0.408 60 W N 4.474 125.787 121.300 0.022 0.000 2.715 60 W HA 0.444 5.104 4.660 -0.000 0.000 0.331 60 W C -0.033 176.530 176.519 0.073 0.000 1.031 60 W CA -0.600 56.767 57.345 0.037 0.000 1.237 60 W CB 0.958 30.432 29.460 0.025 0.000 1.378 60 W HN 0.944 nan 8.180 nan 0.000 0.454 61 R N 2.632 122.824 120.500 -0.514 0.000 3.516 61 R HA -0.244 4.095 4.340 -0.000 0.000 0.271 61 R C 0.973 177.287 176.300 0.023 0.000 1.098 61 R CA 0.869 56.797 56.100 -0.286 0.000 0.732 61 R CB -1.885 28.284 30.300 -0.219 0.000 1.152 61 R HN 0.473 nan 8.270 nan 0.000 0.455 62 A N 0.162 122.992 122.820 0.015 0.000 2.119 62 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 62 A C 1.234 178.865 177.584 0.079 0.000 1.153 62 A CA 1.130 53.212 52.037 0.075 0.000 0.692 62 A CB 0.149 19.186 19.000 0.061 0.000 0.799 62 A HN 0.308 nan 8.150 nan 0.000 0.458 63 D N 0.090 120.514 120.400 0.039 0.000 2.402 63 D HA 0.115 4.755 4.640 -0.000 0.000 0.216 63 D C -0.102 176.206 176.300 0.014 0.000 1.128 63 D CA 0.074 54.088 54.000 0.024 0.000 0.833 63 D CB 0.311 41.107 40.800 -0.007 0.000 0.971 63 D HN 0.573 nan 8.370 nan 0.000 0.503 64 E N 0.855 121.085 120.200 0.051 0.000 2.248 64 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 64 E C 0.232 176.808 176.600 -0.039 0.000 1.008 64 E CA -0.612 55.766 56.400 -0.037 0.000 0.856 64 E CB 1.947 31.591 29.700 -0.092 0.000 1.120 64 E HN -0.145 nan 8.360 nan 0.000 0.397 65 R N 1.596 121.955 120.500 -0.236 0.000 2.390 65 R HA 0.377 4.717 4.340 -0.000 0.000 0.291 65 R C -0.783 175.184 176.300 -0.556 0.000 1.070 65 R CA 0.081 56.044 56.100 -0.230 0.000 1.014 65 R CB 0.452 30.638 30.300 -0.189 0.000 1.007 65 R HN 0.329 nan 8.270 nan 0.000 0.466 66 F N 2.428 122.266 119.950 -0.188 0.000 2.588 66 F HA 0.341 4.868 4.527 -0.000 0.000 0.310 66 F C -1.960 173.650 175.800 -0.317 0.000 1.082 66 F CA -2.743 55.114 58.000 -0.239 0.000 0.929 66 F CB 1.924 40.724 39.000 -0.333 0.000 1.254 66 F HN 0.354 nan 8.300 nan 0.000 0.455 67 P HA 0.106 nan 4.420 nan 0.000 0.264 67 P C 0.282 177.518 177.300 -0.106 0.000 1.193 67 P CA 0.159 63.227 63.100 -0.054 0.000 0.763 67 P CB 0.787 32.498 31.700 0.017 0.000 0.810 68 M N 2.035 121.595 119.600 -0.066 0.000 2.200 68 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 68 M C 1.213 177.653 176.300 0.232 0.000 1.066 68 M CA 1.402 56.743 55.300 0.068 0.000 1.127 68 M CB -0.500 32.182 32.600 0.138 0.000 1.379 68 M HN 0.390 nan 8.290 nan 0.000 0.420 69 M N -1.666 118.035 119.600 0.169 0.000 7.319 69 M HA -0.374 4.106 4.480 -0.000 0.000 0.104 69 M C 1.122 177.613 176.300 0.318 0.000 0.480 69 M CA 1.234 56.654 55.300 0.200 0.000 1.311 69 M CB -1.389 31.313 32.600 0.170 0.000 0.421 69 M HN 0.111 nan 8.290 nan 0.000 0.175 70 S N -0.371 115.474 115.700 0.243 0.000 2.547 70 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 70 S C 1.552 176.216 174.600 0.107 0.000 0.980 70 S CA 1.540 59.853 58.200 0.190 0.000 0.941 70 S CB -0.662 62.593 63.200 0.093 0.000 0.763 70 S HN 0.754 nan 8.310 nan 0.000 0.532 71 T N -0.326 114.338 114.554 0.184 0.000 2.977 71 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 71 T C 1.506 176.290 174.700 0.140 0.000 1.105 71 T CA 1.133 63.324 62.100 0.151 0.000 1.116 71 T CB -0.921 68.089 68.868 0.237 0.000 0.878 71 T HN 0.626 nan 8.240 nan 0.000 0.509 72 F N 1.898 121.899 119.950 0.085 0.000 2.333 72 F HA 0.198 4.725 4.527 -0.000 0.000 0.300 72 F C 1.922 177.742 175.800 0.034 0.000 1.083 72 F CA 0.481 58.514 58.000 0.056 0.000 1.395 72 F CB -0.492 38.522 39.000 0.024 0.000 1.056 72 F HN 0.050 nan 8.300 nan 0.000 0.529 73 K N 1.102 121.007 120.400 -0.824 0.000 2.209 73 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 73 K C 2.229 178.629 176.600 -0.334 0.000 1.048 73 K CA 1.474 57.278 56.287 -0.805 0.000 0.940 73 K CB -0.354 31.777 32.500 -0.614 0.000 0.729 73 K HN 0.473 nan 8.250 nan 0.000 0.451 74 V N -0.951 118.873 119.914 -0.150 0.000 2.358 74 V HA -0.203 3.916 4.120 -0.000 0.000 0.246 74 V C 2.226 178.338 176.094 0.029 0.000 1.047 74 V CA 1.615 63.905 62.300 -0.017 0.000 1.035 74 V CB -1.162 30.690 31.823 0.048 0.000 0.658 74 V HN 0.170 nan 8.190 nan 0.000 0.452 75 V N -0.695 119.253 119.914 0.056 0.000 2.343 75 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 75 V C 2.539 178.675 176.094 0.069 0.000 1.051 75 V CA 2.233 64.614 62.300 0.135 0.000 1.036 75 V CB -1.051 30.894 31.823 0.204 0.000 0.654 75 V HN 0.517 nan 8.190 nan 0.000 0.451 76 L N 0.886 122.103 121.223 -0.009 0.000 1.990 76 L HA -0.179 4.160 4.340 -0.000 0.000 0.213 76 L C 2.466 179.264 176.870 -0.120 0.000 1.072 76 L CA 2.682 57.481 54.840 -0.069 0.000 0.755 76 L CB -1.208 40.758 42.059 -0.154 0.000 0.889 76 L HN 0.482 nan 8.230 nan 0.000 0.432 77 C N 0.058 119.296 119.300 -0.104 0.000 2.448 77 C HA 0.091 4.551 4.460 -0.000 0.000 0.280 77 C C 2.735 177.761 174.990 0.060 0.000 1.398 77 C CA 0.235 59.227 59.018 -0.043 0.000 1.774 77 C CB -1.884 25.796 27.740 -0.100 0.000 1.888 77 C HN 0.788 nan 8.230 nan 0.000 0.519 78 G N 0.813 109.644 108.800 0.052 0.000 2.440 78 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 78 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 78 G C 1.868 176.673 174.900 -0.158 0.000 1.154 78 G CA 1.040 46.183 45.100 0.072 0.000 0.767 78 G HN 0.585 nan 8.290 nan 0.000 0.552 79 A N 0.050 122.540 122.820 -0.550 0.000 1.930 79 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 79 A C 2.603 179.927 177.584 -0.433 0.000 1.175 79 A CA 1.721 53.101 52.037 -1.094 0.000 0.627 79 A CB -0.550 17.784 19.000 -1.111 0.000 0.815 79 A HN 0.251 nan 8.150 nan 0.000 0.443 80 V N 0.170 119.952 119.914 -0.220 0.000 2.295 80 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 80 V C 2.561 178.641 176.094 -0.023 0.000 1.049 80 V CA 2.048 64.296 62.300 -0.087 0.000 1.024 80 V CB -0.804 30.996 31.823 -0.039 0.000 0.648 80 V HN 0.579 nan 8.190 nan 0.000 0.447 81 L N 0.049 121.286 121.223 0.024 0.000 2.083 81 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 81 L C 2.713 179.603 176.870 0.033 0.000 1.083 81 L CA 1.459 56.333 54.840 0.057 0.000 0.752 81 L CB -0.794 41.317 42.059 0.088 0.000 0.899 81 L HN 0.366 nan 8.230 nan 0.000 0.433 82 A N 0.176 123.005 122.820 0.014 0.000 1.902 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 82 A C 2.400 180.007 177.584 0.039 0.000 1.181 82 A CA 1.513 53.588 52.037 0.064 0.000 0.623 82 A CB -0.451 18.641 19.000 0.153 0.000 0.818 82 A HN 0.334 nan 8.150 nan 0.000 0.443 83 R N -0.713 119.786 120.500 -0.003 0.000 2.081 83 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 83 R C 2.053 178.365 176.300 0.020 0.000 1.131 83 R CA 1.425 57.530 56.100 0.008 0.000 0.960 83 R CB -0.646 29.647 30.300 -0.011 0.000 0.856 83 R HN 0.403 nan 8.270 nan 0.000 0.436 84 V N 1.784 121.712 119.914 0.023 0.000 2.287 84 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 84 V C 1.589 177.698 176.094 0.026 0.000 1.053 84 V CA 2.009 64.326 62.300 0.028 0.000 1.027 84 V CB -0.464 31.380 31.823 0.036 0.000 0.646 84 V HN 0.253 nan 8.190 nan 0.000 0.447 85 D N 0.446 120.864 120.400 0.030 0.000 2.178 85 D HA -0.106 4.533 4.640 -0.000 0.000 0.201 85 D C 2.021 178.339 176.300 0.030 0.000 0.980 85 D CA 1.587 55.605 54.000 0.029 0.000 0.842 85 D CB -0.239 40.583 40.800 0.038 0.000 0.948 85 D HN 0.484 nan 8.370 nan 0.000 0.472 86 A N -0.454 122.387 122.820 0.034 0.000 2.208 86 A HA 0.383 4.703 4.320 -0.000 0.000 0.209 86 A C 1.784 179.384 177.584 0.027 0.000 1.161 86 A CA 1.118 53.175 52.037 0.033 0.000 0.782 86 A CB -0.172 18.852 19.000 0.040 0.000 0.816 86 A HN 0.252 nan 8.150 nan 0.000 0.477 87 G N -0.642 108.173 108.800 0.024 0.000 2.136 87 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 87 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 87 G C 0.250 175.163 174.900 0.022 0.000 0.989 87 G CA 0.494 45.607 45.100 0.022 0.000 0.682 87 G HN 0.444 nan 8.290 nan 0.000 0.522 88 D N -0.096 120.319 120.400 0.024 0.000 2.349 88 D HA 0.313 4.952 4.640 -0.000 0.000 0.214 88 D C 0.904 177.217 176.300 0.022 0.000 1.063 88 D CA 1.002 55.016 54.000 0.023 0.000 0.847 88 D CB 0.802 41.616 40.800 0.024 0.000 0.933 88 D HN 0.599 nan 8.370 nan 0.000 0.513 89 E N 0.027 120.241 120.200 0.022 0.000 2.430 89 E HA 0.343 4.693 4.350 -0.000 0.000 0.279 89 E C -1.721 174.895 176.600 0.026 0.000 1.003 89 E CA -0.578 55.836 56.400 0.023 0.000 0.801 89 E CB 1.527 31.239 29.700 0.019 0.000 1.313 89 E HN -0.237 nan 8.360 nan 0.000 0.459 90 Q N 2.152 121.970 119.800 0.029 0.000 2.347 90 Q HA 0.424 4.764 4.340 -0.000 0.000 0.271 90 Q C 0.377 176.401 176.000 0.040 0.000 1.064 90 Q CA -0.505 55.317 55.803 0.031 0.000 0.800 90 Q CB 2.066 30.821 28.738 0.027 0.000 1.304 90 Q HN 0.548 nan 8.270 nan 0.000 0.438 91 L N 1.117 122.371 121.223 0.052 0.000 2.191 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 91 L C 1.150 178.052 176.870 0.053 0.000 1.103 91 L CA 1.231 56.116 54.840 0.075 0.000 0.769 91 L CB -0.042 42.080 42.059 0.106 0.000 0.908 91 L HN 0.709 nan 8.230 nan 0.000 0.438 92 E N -0.356 119.866 120.200 0.037 0.000 2.285 92 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 92 E C 0.946 177.557 176.600 0.018 0.000 0.997 92 E CA 0.045 56.460 56.400 0.025 0.000 0.845 92 E CB -0.024 29.690 29.700 0.022 0.000 0.782 92 E HN 0.210 nan 8.360 nan 0.000 0.491 93 R N 2.016 122.529 120.500 0.021 0.000 2.484 93 R HA -0.004 4.336 4.340 -0.000 0.000 0.293 93 R C -0.338 175.964 176.300 0.003 0.000 1.023 93 R CA 0.196 56.308 56.100 0.020 0.000 1.037 93 R CB 0.379 30.695 30.300 0.026 0.000 0.951 93 R HN -0.147 nan 8.270 nan 0.000 0.418 94 K N 5.443 125.841 120.400 -0.003 0.000 2.234 94 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 94 K C -0.304 176.239 176.600 -0.095 0.000 1.039 94 K CA -0.532 55.708 56.287 -0.078 0.000 0.928 94 K CB 0.936 33.385 32.500 -0.084 0.000 1.039 94 K HN 0.488 nan 8.250 nan 0.000 0.470 95 I N 4.369 124.861 120.570 -0.131 0.000 2.339 95 I HA 0.169 4.338 4.170 -0.000 0.000 0.290 95 I C 0.215 176.239 176.117 -0.156 0.000 0.994 95 I CA -0.515 60.764 61.300 -0.036 0.000 1.191 95 I CB 1.000 39.039 38.000 0.065 0.000 1.343 95 I HN 0.383 nan 8.210 nan 0.000 0.458 96 H N 7.392 126.503 119.070 0.067 0.000 2.690 96 H HA 0.299 4.855 4.556 -0.000 0.000 0.280 96 H C -0.601 174.708 175.328 -0.032 0.000 1.138 96 H CA -0.249 55.772 56.048 -0.044 0.000 1.241 96 H CB 0.562 30.292 29.762 -0.053 0.000 1.394 96 H HN 0.506 nan 8.280 nan 0.000 0.489 97 Y N 0.567 120.913 120.300 0.077 0.000 2.568 97 Y HA 0.675 5.224 4.550 -0.000 0.000 0.327 97 Y C 0.060 175.988 175.900 0.048 0.000 1.163 97 Y CA -1.412 56.716 58.100 0.047 0.000 1.219 97 Y CB 1.072 39.544 38.460 0.020 0.000 1.308 97 Y HN 0.189 nan 8.280 nan 0.000 0.503 98 R N 0.179 120.792 120.500 0.189 0.000 2.787 98 R HA 0.235 4.575 4.340 -0.000 0.000 0.271 98 R C 0.780 177.168 176.300 0.148 0.000 0.993 98 R CA -0.930 55.227 56.100 0.095 0.000 0.993 98 R CB 1.646 31.983 30.300 0.061 0.000 1.155 98 R HN 0.908 nan 8.270 nan 0.000 0.486 99 Q N 1.190 121.039 119.800 0.082 0.000 2.170 99 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 99 Q C 1.674 177.710 176.000 0.061 0.000 0.976 99 Q CA 1.835 57.685 55.803 0.078 0.000 0.858 99 Q CB 0.242 29.004 28.738 0.040 0.000 0.907 99 Q HN 0.604 nan 8.270 nan 0.000 0.433 100 Q N -0.582 119.244 119.800 0.044 0.000 2.364 100 Q HA -0.167 4.173 4.340 -0.000 0.000 0.207 100 Q C 0.522 176.533 176.000 0.018 0.000 0.970 100 Q CA 1.326 57.142 55.803 0.022 0.000 0.888 100 Q CB 0.078 28.822 28.738 0.010 0.000 0.951 100 Q HN 0.360 nan 8.270 nan 0.000 0.469 101 D N 0.990 121.417 120.400 0.046 0.000 2.317 101 D HA 0.089 4.728 4.640 -0.000 0.000 0.211 101 D C 0.434 176.735 176.300 0.001 0.000 0.966 101 D CA 0.323 54.336 54.000 0.021 0.000 0.876 101 D CB 0.187 41.025 40.800 0.062 0.000 0.927 101 D HN 0.293 nan 8.370 nan 0.000 0.519 102 L N 1.438 122.676 121.223 0.024 0.000 2.397 102 L HA 0.186 4.526 4.340 -0.000 0.000 0.271 102 L C 0.655 177.529 176.870 0.007 0.000 1.148 102 L CA -0.548 54.297 54.840 0.009 0.000 0.825 102 L CB 1.187 43.265 42.059 0.031 0.000 1.117 102 L HN -0.177 nan 8.230 nan 0.000 0.456 103 V N -1.381 118.540 119.914 0.012 0.000 3.234 103 V HA 0.459 4.579 4.120 -0.000 0.000 0.317 103 V C -0.296 175.829 176.094 0.052 0.000 1.147 103 V CA -1.073 61.247 62.300 0.032 0.000 1.037 103 V CB 1.723 33.574 31.823 0.047 0.000 1.148 103 V HN 0.674 nan 8.190 nan 0.000 0.455 104 D N 0.691 121.135 120.400 0.073 0.000 2.493 104 D HA 0.126 4.766 4.640 -0.000 0.000 0.240 104 D C -0.517 175.892 176.300 0.182 0.000 1.142 104 D CA 1.099 55.163 54.000 0.107 0.000 0.872 104 D CB -0.459 40.400 40.800 0.098 0.000 1.173 104 D HN 0.986 nan 8.370 nan 0.000 0.467 105 Y N 2.139 122.450 120.300 0.019 0.000 2.895 105 Y HA -0.222 4.327 4.550 -0.000 0.000 0.063 105 Y C -0.883 175.023 175.900 0.011 0.000 2.123 105 Y CA 0.432 58.541 58.100 0.016 0.000 1.099 105 Y CB -1.389 37.083 38.460 0.020 0.000 1.776 105 Y HN 0.342 nan 8.280 nan 0.000 0.306 106 S N 6.377 121.889 115.700 -0.313 0.000 2.327 106 S HA 0.223 4.693 4.470 -0.000 0.000 0.203 106 S C -1.401 173.022 174.600 -0.295 0.000 1.326 106 S CA -0.102 57.952 58.200 -0.245 0.000 1.248 106 S CB 0.968 64.109 63.200 -0.100 0.000 1.199 106 S HN 0.559 nan 8.310 nan 0.000 0.422 107 P HA -0.055 nan 4.420 nan 0.000 0.218 107 P C 1.201 178.405 177.300 -0.161 0.000 1.149 107 P CA 0.918 63.809 63.100 -0.347 0.000 0.817 107 P CB 0.154 31.591 31.700 -0.438 0.000 0.785 108 V N 0.787 120.632 119.914 -0.115 0.000 2.436 108 V HA -0.094 4.026 4.120 -0.000 0.000 0.240 108 V C 2.908 179.054 176.094 0.086 0.000 1.040 108 V CA 1.959 64.262 62.300 0.005 0.000 1.052 108 V CB -1.443 30.392 31.823 0.020 0.000 0.707 108 V HN 0.211 nan 8.190 nan 0.000 0.469 109 S N 1.797 117.518 115.700 0.035 0.000 2.423 109 S HA -0.245 4.225 4.470 -0.000 0.000 0.231 109 S C 1.796 176.507 174.600 0.184 0.000 1.014 109 S CA 1.520 59.791 58.200 0.118 0.000 0.965 109 S CB -0.607 62.522 63.200 -0.117 0.000 0.785 109 S HN 0.863 nan 8.310 nan 0.000 0.495 110 E N 1.753 121.982 120.200 0.049 0.000 2.338 110 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 110 E C 1.541 178.130 176.600 -0.017 0.000 1.007 110 E CA 0.782 57.204 56.400 0.036 0.000 0.849 110 E CB -0.322 29.368 29.700 -0.017 0.000 0.774 110 E HN 0.561 nan 8.360 nan 0.000 0.506 111 K N -0.089 120.251 120.400 -0.100 0.000 2.426 111 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 111 K C 0.448 176.737 176.600 -0.518 0.000 1.028 111 K CA 0.346 56.445 56.287 -0.314 0.000 1.047 111 K CB 0.273 32.522 32.500 -0.419 0.000 0.821 111 K HN 0.284 nan 8.250 nan 0.000 0.513 112 H N 0.077 119.177 119.070 0.049 0.000 2.549 112 H HA 0.167 4.722 4.556 -0.001 0.000 0.253 112 H C 1.071 176.303 175.328 -0.160 0.000 1.170 112 H CA -0.121 55.925 56.048 -0.004 0.000 0.943 112 H CB 0.368 30.164 29.762 0.056 0.000 1.849 112 H HN 0.043 nan 8.280 nan 0.000 0.603 113 L N -0.121 121.055 121.223 -0.079 0.000 2.201 113 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 113 L C 2.466 179.258 176.870 -0.129 0.000 1.105 113 L CA 1.201 55.937 54.840 -0.174 0.000 0.775 113 L CB -0.082 41.937 42.059 -0.067 0.000 0.913 113 L HN 0.270 nan 8.230 nan 0.000 0.440 114 A N 0.112 122.898 122.820 -0.057 0.000 1.984 114 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 114 A C 1.722 179.327 177.584 0.035 0.000 1.173 114 A CA 1.361 53.388 52.037 -0.017 0.000 0.673 114 A CB -0.087 18.909 19.000 -0.007 0.000 0.830 114 A HN 0.537 nan 8.150 nan 0.000 0.453 115 D N -2.343 118.094 120.400 0.062 0.000 2.474 115 D HA 0.347 4.987 4.640 -0.000 0.000 0.213 115 D C 0.959 177.282 176.300 0.038 0.000 1.120 115 D CA 0.770 54.842 54.000 0.119 0.000 0.836 115 D CB -0.396 40.476 40.800 0.120 0.000 1.019 115 D HN 0.851 nan 8.370 nan 0.000 0.507 116 G N 0.531 109.260 108.800 -0.119 0.000 2.828 116 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.463 116 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.463 116 G C -0.748 174.046 174.900 -0.177 0.000 1.394 116 G CA -0.097 44.792 45.100 -0.352 0.000 0.862 116 G HN 0.247 nan 8.290 nan 0.000 0.540 117 M N 0.539 120.082 119.600 -0.095 0.000 2.501 117 M HA 0.479 4.959 4.480 -0.000 0.000 0.293 117 M C 0.696 176.940 176.300 -0.092 0.000 1.192 117 M CA -0.357 54.883 55.300 -0.101 0.000 0.886 117 M CB 2.633 35.228 32.600 -0.009 0.000 1.710 117 M HN 1.132 nan 8.290 nan 0.000 0.457 118 T N -1.055 113.446 114.554 -0.089 0.000 2.813 118 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 118 T C 1.123 175.804 174.700 -0.032 0.000 1.036 118 T CA -0.820 61.252 62.100 -0.047 0.000 1.044 118 T CB 0.809 69.664 68.868 -0.021 0.000 0.993 118 T HN 0.418 nan 8.240 nan 0.000 0.535 119 V N 2.702 122.610 119.914 -0.010 0.000 2.282 119 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 119 V C 2.901 178.994 176.094 -0.002 0.000 1.057 119 V CA 2.492 64.787 62.300 -0.008 0.000 1.032 119 V CB -1.596 30.235 31.823 0.014 0.000 0.645 119 V HN 1.129 nan 8.190 nan 0.000 0.447 120 G N -1.004 107.838 108.800 0.069 0.000 2.422 120 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 120 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 120 G C 1.464 176.412 174.900 0.081 0.000 1.146 120 G CA 0.770 45.980 45.100 0.183 0.000 0.769 120 G HN 0.567 nan 8.290 nan 0.000 0.547 121 E N -0.051 120.156 120.200 0.013 0.000 2.110 121 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 121 E C 2.546 179.068 176.600 -0.130 0.000 0.988 121 E CA 0.482 56.853 56.400 -0.048 0.000 0.804 121 E CB -0.162 29.491 29.700 -0.079 0.000 0.745 121 E HN 0.405 nan 8.360 nan 0.000 0.458 122 L N 0.210 121.349 121.223 -0.140 0.000 2.017 122 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 122 L C 2.628 179.318 176.870 -0.301 0.000 1.073 122 L CA 0.910 55.640 54.840 -0.183 0.000 0.745 122 L CB -0.410 41.560 42.059 -0.147 0.000 0.894 122 L HN 0.311 nan 8.230 nan 0.000 0.432 123 C N -0.360 118.682 119.300 -0.429 0.000 2.429 123 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 123 C C 3.146 177.517 174.990 -1.031 0.000 1.262 123 C CA 0.574 59.097 59.018 -0.824 0.000 1.733 123 C CB -1.194 25.740 27.740 -1.343 0.000 2.010 123 C HN 0.620 nan 8.230 nan 0.000 0.483 124 A N 0.720 123.017 122.820 -0.873 0.000 1.908 124 A HA 0.029 4.348 4.320 -0.000 0.000 0.218 124 A C 2.374 179.765 177.584 -0.322 0.000 1.181 124 A CA 2.190 53.870 52.037 -0.596 0.000 0.627 124 A CB -0.897 18.033 19.000 -0.116 0.000 0.818 124 A HN 0.586 nan 8.150 nan 0.000 0.445 125 A N -0.238 122.435 122.820 -0.246 0.000 1.898 125 A HA 0.195 4.514 4.320 -0.000 0.000 0.216 125 A C 2.512 179.996 177.584 -0.167 0.000 1.181 125 A CA 2.028 53.971 52.037 -0.156 0.000 0.620 125 A CB -1.014 17.913 19.000 -0.122 0.000 0.819 125 A HN 1.031 nan 8.150 nan 0.000 0.442 126 A N -0.057 122.622 122.820 -0.236 0.000 1.858 126 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 126 A C 2.150 179.610 177.584 -0.208 0.000 1.190 126 A CA 1.665 53.571 52.037 -0.219 0.000 0.617 126 A CB -0.574 18.259 19.000 -0.278 0.000 0.827 126 A HN 0.490 nan 8.150 nan 0.000 0.443 127 I N -0.387 120.018 120.570 -0.275 0.000 2.277 127 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 127 I C 2.739 178.803 176.117 -0.088 0.000 1.094 127 I CA 1.760 62.950 61.300 -0.183 0.000 1.393 127 I CB -0.323 37.567 38.000 -0.184 0.000 1.078 127 I HN 0.539 nan 8.210 nan 0.000 0.417 128 T N -2.197 112.303 114.554 -0.090 0.000 3.054 128 T HA 0.080 4.430 4.350 -0.000 0.000 0.259 128 T C 1.470 176.170 174.700 -0.001 0.000 1.092 128 T CA 0.465 62.554 62.100 -0.018 0.000 1.121 128 T CB 0.277 69.153 68.868 0.012 0.000 0.912 128 T HN 0.049 nan 8.240 nan 0.000 0.489 129 M N 0.444 120.038 119.600 -0.011 0.000 2.300 129 M HA 0.397 4.877 4.480 -0.000 0.000 0.313 129 M C 0.676 177.037 176.300 0.102 0.000 0.988 129 M CA 0.071 55.394 55.300 0.038 0.000 1.012 129 M CB 0.060 32.662 32.600 0.003 0.000 1.586 129 M HN 0.283 nan 8.290 nan 0.000 0.562 130 S N 1.928 117.658 115.700 0.050 0.000 3.635 130 S HA -0.128 4.342 4.470 -0.000 0.000 0.328 130 S C 0.189 174.873 174.600 0.140 0.000 1.135 130 S CA 0.654 58.903 58.200 0.082 0.000 0.942 130 S CB -1.458 61.816 63.200 0.124 0.000 0.930 130 S HN 0.632 nan 8.310 nan 0.000 0.512 131 D N 1.052 121.473 120.400 0.035 0.000 2.401 131 D HA 0.101 4.741 4.640 -0.000 0.000 0.254 131 D C 1.114 177.423 176.300 0.014 0.000 1.192 131 D CA -0.047 53.943 54.000 -0.016 0.000 0.885 131 D CB 0.356 41.098 40.800 -0.096 0.000 1.147 131 D HN 0.211 nan 8.370 nan 0.000 0.478 132 N N 1.869 120.615 118.700 0.076 0.000 2.250 132 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 132 N C 1.618 177.162 175.510 0.057 0.000 1.017 132 N CA 0.554 53.667 53.050 0.104 0.000 0.866 132 N CB 0.034 38.615 38.487 0.156 0.000 0.985 132 N HN 0.291 nan 8.380 nan 0.000 0.429 133 S N 0.993 116.688 115.700 -0.009 0.000 2.383 133 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 133 S C 2.116 176.645 174.600 -0.118 0.000 1.026 133 S CA 0.905 59.067 58.200 -0.062 0.000 0.981 133 S CB -0.207 62.922 63.200 -0.118 0.000 0.818 133 S HN 0.456 nan 8.310 nan 0.000 0.472 134 A N 1.861 124.596 122.820 -0.142 0.000 1.908 134 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 134 A C 2.373 179.897 177.584 -0.099 0.000 1.181 134 A CA 1.818 53.757 52.037 -0.163 0.000 0.627 134 A CB -1.161 17.741 19.000 -0.163 0.000 0.818 134 A HN 0.520 nan 8.150 nan 0.000 0.445 135 A N 0.077 122.868 122.820 -0.048 0.000 1.902 135 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 135 A C 1.937 179.596 177.584 0.126 0.000 1.181 135 A CA 1.909 53.950 52.037 0.007 0.000 0.623 135 A CB -0.643 18.385 19.000 0.047 0.000 0.818 135 A HN 0.537 nan 8.150 nan 0.000 0.443 136 N N 0.055 118.859 118.700 0.175 0.000 2.188 136 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 136 N C 1.619 177.279 175.510 0.251 0.000 1.018 136 N CA 1.192 54.435 53.050 0.322 0.000 0.858 136 N CB -0.498 38.163 38.487 0.289 0.000 0.989 136 N HN 0.514 nan 8.380 nan 0.000 0.426 137 L N 0.368 121.634 121.223 0.072 0.000 2.017 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 137 L C 2.137 179.040 176.870 0.056 0.000 1.073 137 L CA 0.879 55.737 54.840 0.029 0.000 0.745 137 L CB -0.425 41.574 42.059 -0.101 0.000 0.894 137 L HN 0.128 nan 8.230 nan 0.000 0.432 138 L N -0.831 120.403 121.223 0.019 0.000 2.093 138 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 138 L C 2.507 179.397 176.870 0.034 0.000 1.085 138 L CA 1.046 55.884 54.840 -0.002 0.000 0.755 138 L CB -0.408 41.612 42.059 -0.064 0.000 0.904 138 L HN 0.241 nan 8.230 nan 0.000 0.435 139 L N -0.295 120.976 121.223 0.080 0.000 2.042 139 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 139 L C 2.759 179.667 176.870 0.064 0.000 1.076 139 L CA 1.253 56.100 54.840 0.012 0.000 0.749 139 L CB -0.539 41.443 42.059 -0.130 0.000 0.893 139 L HN 0.265 nan 8.230 nan 0.000 0.432 140 A N -0.635 122.354 122.820 0.282 0.000 2.121 140 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 140 A C 2.311 179.982 177.584 0.145 0.000 1.154 140 A CA 1.836 54.058 52.037 0.309 0.000 0.679 140 A CB -0.775 18.397 19.000 0.288 0.000 0.795 140 A HN 0.551 nan 8.150 nan 0.000 0.458 141 T N -2.581 112.024 114.554 0.084 0.000 3.055 141 T HA 0.029 4.379 4.350 -0.000 0.000 0.265 141 T C 1.195 175.906 174.700 0.020 0.000 1.111 141 T CA 1.233 63.360 62.100 0.045 0.000 1.118 141 T CB -0.455 68.427 68.868 0.023 0.000 0.909 141 T HN 0.777 nan 8.240 nan 0.000 0.501 142 V N -2.238 117.677 119.914 0.002 0.000 3.271 142 V HA 0.728 4.848 4.120 -0.000 0.000 0.327 142 V C 1.390 177.479 176.094 -0.007 0.000 1.389 142 V CA -0.115 62.169 62.300 -0.027 0.000 1.156 142 V CB -0.858 30.913 31.823 -0.086 0.000 1.103 142 V HN 0.684 nan 8.190 nan 0.000 0.453 143 G N -0.842 107.972 108.800 0.023 0.000 2.132 143 G HA2 0.222 4.181 3.960 -0.000 0.000 0.228 143 G HA3 0.222 4.181 3.960 -0.000 0.000 0.228 143 G C 1.134 176.037 174.900 0.004 0.000 1.000 143 G CA 0.147 45.268 45.100 0.035 0.000 0.693 143 G HN 2.344 nan 8.290 nan 0.000 0.515 144 G N -0.996 107.766 108.800 -0.063 0.000 2.750 144 G HA2 0.064 4.024 3.960 -0.000 0.000 0.228 144 G HA3 0.064 4.024 3.960 -0.000 0.000 0.228 144 G C -0.752 173.903 174.900 -0.409 0.000 1.367 144 G CA 0.318 45.212 45.100 -0.344 0.000 0.871 144 G HN 0.657 nan 8.290 nan 0.000 0.560 145 P HA -0.059 nan 4.420 nan 0.000 0.216 145 P C 2.261 179.441 177.300 -0.199 0.000 1.153 145 P CA 3.243 66.092 63.100 -0.419 0.000 0.858 145 P CB -0.200 31.209 31.700 -0.486 0.000 0.789 146 A N -0.318 122.424 122.820 -0.131 0.000 1.933 146 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 146 A C 2.502 180.070 177.584 -0.027 0.000 1.175 146 A CA 2.038 54.042 52.037 -0.055 0.000 0.628 146 A CB -1.852 17.137 19.000 -0.018 0.000 0.814 146 A HN 0.288 nan 8.150 nan 0.000 0.444 147 G N -0.386 108.396 108.800 -0.029 0.000 2.408 147 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 147 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 147 G C 1.464 176.387 174.900 0.038 0.000 1.150 147 G CA 1.134 46.240 45.100 0.009 0.000 0.776 147 G HN 0.448 nan 8.290 nan 0.000 0.542 148 L N 0.997 122.219 121.223 -0.003 0.000 2.093 148 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 148 L C 2.899 179.842 176.870 0.122 0.000 1.085 148 L CA 2.318 57.195 54.840 0.062 0.000 0.755 148 L CB -0.865 41.203 42.059 0.014 0.000 0.904 148 L HN 0.166 nan 8.230 nan 0.000 0.435 149 T N -0.244 114.334 114.554 0.040 0.000 2.746 149 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 149 T C 1.916 176.648 174.700 0.053 0.000 1.039 149 T CA 1.281 63.401 62.100 0.034 0.000 1.142 149 T CB -0.491 68.369 68.868 -0.012 0.000 0.866 149 T HN 0.512 nan 8.240 nan 0.000 0.444 150 A N 1.190 124.046 122.820 0.060 0.000 1.902 150 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 150 A C 2.006 179.645 177.584 0.093 0.000 1.181 150 A CA 1.475 53.548 52.037 0.060 0.000 0.623 150 A CB -1.018 18.017 19.000 0.059 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.443 151 F N 0.607 120.558 119.950 0.002 0.000 2.095 151 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 151 F C 1.858 177.667 175.800 0.014 0.000 1.104 151 F CA 1.853 59.860 58.000 0.012 0.000 1.232 151 F CB -0.375 38.635 39.000 0.017 0.000 0.987 151 F HN 0.154 nan 8.300 nan 0.000 0.475 152 L N 0.078 121.296 121.223 -0.008 0.000 2.012 152 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 152 L C 2.741 179.526 176.870 -0.142 0.000 1.073 152 L CA 1.238 56.012 54.840 -0.109 0.000 0.748 152 L CB -0.664 41.411 42.059 0.027 0.000 0.891 152 L HN 0.035 nan 8.230 nan 0.000 0.431 153 R N 0.041 120.495 120.500 -0.077 0.000 2.096 153 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 153 R C 2.127 178.368 176.300 -0.098 0.000 1.127 153 R CA 1.290 57.350 56.100 -0.067 0.000 0.968 153 R CB -0.681 29.600 30.300 -0.032 0.000 0.861 153 R HN 0.550 nan 8.270 nan 0.000 0.440 154 Q N 0.387 120.107 119.800 -0.133 0.000 2.297 154 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 154 Q C 1.842 177.721 176.000 -0.201 0.000 0.962 154 Q CA 0.971 56.692 55.803 -0.138 0.000 0.879 154 Q CB -0.012 28.666 28.738 -0.099 0.000 0.947 154 Q HN 0.497 nan 8.270 nan 0.000 0.462 155 I N -4.605 115.779 120.570 -0.310 0.000 3.875 155 I HA 0.409 4.579 4.170 -0.000 0.000 0.329 155 I C 0.814 176.840 176.117 -0.152 0.000 1.295 155 I CA 0.455 61.596 61.300 -0.265 0.000 1.129 155 I CB 0.194 37.955 38.000 -0.399 0.000 1.008 155 I HN 0.134 nan 8.210 nan 0.000 0.413 156 G N 1.562 110.291 108.800 -0.118 0.000 2.141 156 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 156 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 156 G C -0.220 174.646 174.900 -0.056 0.000 0.982 156 G CA 0.253 45.310 45.100 -0.071 0.000 0.662 156 G HN 0.580 nan 8.290 nan 0.000 0.527 157 D N 0.543 120.904 120.400 -0.064 0.000 2.380 157 D HA 0.337 4.977 4.640 -0.000 0.000 0.230 157 D C 0.893 177.175 176.300 -0.029 0.000 1.154 157 D CA -0.573 53.406 54.000 -0.035 0.000 0.859 157 D CB 0.124 40.908 40.800 -0.025 0.000 1.045 157 D HN 0.112 nan 8.370 nan 0.000 0.495 158 N N 2.783 121.470 118.700 -0.021 0.000 2.268 158 N HA 0.032 4.772 4.740 -0.000 0.000 0.204 158 N C 0.931 176.432 175.510 -0.014 0.000 1.124 158 N CA 0.087 53.125 53.050 -0.019 0.000 0.838 158 N CB 1.357 39.833 38.487 -0.019 0.000 0.994 158 N HN 0.270 nan 8.380 nan 0.000 0.489 159 V N -0.505 119.403 119.914 -0.009 0.000 2.996 159 V HA 0.073 4.193 4.120 -0.000 0.000 0.235 159 V C 0.781 176.870 176.094 -0.007 0.000 1.205 159 V CA 0.545 62.840 62.300 -0.008 0.000 1.225 159 V CB -0.084 31.739 31.823 -0.001 0.000 0.995 159 V HN 0.030 nan 8.190 nan 0.000 0.484 160 T N 4.245 118.802 114.554 0.004 0.000 2.940 160 T HA 0.327 4.677 4.350 -0.000 0.000 0.309 160 T C -0.015 174.682 174.700 -0.004 0.000 1.056 160 T CA 0.312 62.417 62.100 0.009 0.000 1.137 160 T CB 0.016 68.906 68.868 0.038 0.000 0.976 160 T HN 0.622 nan 8.240 nan 0.000 0.547 161 R N 1.647 122.134 120.500 -0.022 0.000 2.548 161 R HA 0.679 5.018 4.340 -0.000 0.000 0.280 161 R C -1.952 174.303 176.300 -0.074 0.000 1.061 161 R CA -1.084 54.991 56.100 -0.041 0.000 0.915 161 R CB 0.938 31.210 30.300 -0.046 0.000 1.210 161 R HN 0.404 nan 8.270 nan 0.000 0.442 162 L N 2.313 123.476 121.223 -0.101 0.000 2.307 162 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 162 L C -0.282 176.474 176.870 -0.190 0.000 1.023 162 L CA 0.150 54.875 54.840 -0.192 0.000 0.810 162 L CB 1.704 43.599 42.059 -0.273 0.000 1.231 162 L HN 0.838 nan 8.230 nan 0.000 0.423 163 D N 3.004 123.285 120.400 -0.198 0.000 2.461 163 D HA 0.178 4.818 4.640 -0.000 0.000 0.266 163 D C 0.274 176.482 176.300 -0.154 0.000 1.085 163 D CA 0.180 54.094 54.000 -0.144 0.000 0.887 163 D CB 1.102 41.848 40.800 -0.090 0.000 1.309 163 D HN 0.434 nan 8.370 nan 0.000 0.498 164 R N -0.403 119.980 120.500 -0.196 0.000 2.930 164 R HA 0.467 4.807 4.340 -0.000 0.000 0.257 164 R C -1.095 175.061 176.300 -0.240 0.000 1.107 164 R CA -0.789 55.251 56.100 -0.099 0.000 0.999 164 R CB 1.531 31.825 30.300 -0.010 0.000 1.209 164 R HN -0.140 nan 8.270 nan 0.000 0.486 165 W N 0.370 121.613 121.300 -0.095 0.000 2.367 165 W HA 0.312 4.971 4.660 -0.000 0.000 0.369 165 W C 0.282 176.767 176.519 -0.055 0.000 1.276 165 W CA -0.504 56.795 57.345 -0.075 0.000 1.415 165 W CB 0.417 29.859 29.460 -0.030 0.000 1.306 165 W HN 0.140 nan 8.180 nan 0.000 0.669 166 E N 0.655 121.014 120.200 0.264 0.000 2.384 166 E HA 0.030 4.380 4.350 -0.000 0.000 0.266 166 E C 0.977 177.675 176.600 0.163 0.000 1.012 166 E CA 0.460 56.976 56.400 0.193 0.000 0.901 166 E CB 1.007 30.837 29.700 0.217 0.000 0.967 166 E HN 0.540 nan 8.360 nan 0.000 0.435 167 T N -0.844 113.778 114.554 0.114 0.000 3.069 167 T HA 0.088 4.438 4.350 -0.000 0.000 0.252 167 T C 0.966 175.708 174.700 0.071 0.000 1.053 167 T CA -0.142 62.017 62.100 0.097 0.000 0.964 167 T CB 0.152 69.072 68.868 0.086 0.000 1.005 167 T HN 0.162 nan 8.240 nan 0.000 0.532 168 E N 1.945 122.187 120.200 0.071 0.000 2.204 168 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 168 E C 1.827 178.439 176.600 0.021 0.000 0.990 168 E CA 0.957 57.385 56.400 0.047 0.000 0.821 168 E CB -0.662 29.072 29.700 0.057 0.000 0.750 168 E HN 0.705 nan 8.360 nan 0.000 0.477 169 L N -0.691 120.532 121.223 0.001 0.000 2.450 169 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 169 L C 0.999 177.856 176.870 -0.022 0.000 1.149 169 L CA 1.433 56.238 54.840 -0.058 0.000 0.816 169 L CB -0.324 41.625 42.059 -0.183 0.000 0.932 169 L HN -0.028 nan 8.230 nan 0.000 0.449 170 N N 0.441 119.152 118.700 0.018 0.000 2.322 170 N HA -0.066 4.674 4.740 -0.000 0.000 0.194 170 N C 1.349 176.875 175.510 0.027 0.000 1.126 170 N CA 0.421 53.493 53.050 0.036 0.000 0.845 170 N CB 0.215 38.734 38.487 0.054 0.000 0.976 170 N HN 0.653 nan 8.380 nan 0.000 0.475 171 E N 1.374 121.583 120.200 0.015 0.000 2.110 171 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 171 E C 0.319 176.926 176.600 0.012 0.000 0.988 171 E CA 0.821 57.229 56.400 0.013 0.000 0.804 171 E CB 0.015 29.720 29.700 0.007 0.000 0.745 171 E HN 0.249 nan 8.360 nan 0.000 0.458 172 A N 0.054 122.878 122.820 0.006 0.000 2.791 172 A HA -0.193 4.127 4.320 -0.000 0.000 0.292 172 A C 0.114 177.697 177.584 -0.001 0.000 1.487 172 A CA 0.460 52.502 52.037 0.007 0.000 0.760 172 A CB -2.452 16.565 19.000 0.029 0.000 1.031 172 A HN 0.315 nan 8.150 nan 0.000 0.503 173 L N -0.067 121.150 121.223 -0.010 0.000 2.456 173 L HA 0.267 4.606 4.340 -0.000 0.000 0.272 173 L C -1.629 175.227 176.870 -0.023 0.000 1.189 173 L CA -1.676 53.156 54.840 -0.013 0.000 0.846 173 L CB 0.194 42.245 42.059 -0.014 0.000 1.111 173 L HN 0.197 nan 8.230 nan 0.000 0.475 174 P HA 0.024 nan 4.420 nan 0.000 0.264 174 P C 0.735 178.010 177.300 -0.041 0.000 1.193 174 P CA 0.614 63.695 63.100 -0.032 0.000 0.763 174 P CB 0.682 32.369 31.700 -0.022 0.000 0.810 175 G N 1.800 110.564 108.800 -0.061 0.000 2.184 175 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 175 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 175 G C 0.118 174.981 174.900 -0.062 0.000 0.975 175 G CA 0.110 45.172 45.100 -0.064 0.000 0.642 175 G HN 0.651 nan 8.290 nan 0.000 0.536 176 D N 0.410 120.775 120.400 -0.058 0.000 2.295 176 D HA 0.660 5.299 4.640 -0.000 0.000 0.248 176 D C 1.275 177.536 176.300 -0.065 0.000 1.154 176 D CA 0.353 54.322 54.000 -0.052 0.000 0.857 176 D CB 0.972 41.748 40.800 -0.041 0.000 1.117 176 D HN 0.355 nan 8.370 nan 0.000 0.468 177 A N 4.996 127.779 122.820 -0.062 0.000 2.169 177 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 177 A C 1.163 178.708 177.584 -0.065 0.000 1.153 177 A CA 0.192 52.188 52.037 -0.069 0.000 0.756 177 A CB -0.050 18.913 19.000 -0.061 0.000 0.813 177 A HN 0.557 nan 8.150 nan 0.000 0.471 178 R N 1.184 121.649 120.500 -0.059 0.000 2.640 178 R HA 0.139 4.479 4.340 -0.000 0.000 0.270 178 R C -0.482 175.772 176.300 -0.077 0.000 1.024 178 R CA 0.495 56.556 56.100 -0.064 0.000 1.085 178 R CB 0.021 30.288 30.300 -0.054 0.000 0.963 178 R HN 0.371 nan 8.270 nan 0.000 0.426 179 D N 0.069 120.412 120.400 -0.096 0.000 2.800 179 D HA -0.149 4.491 4.640 -0.000 0.000 0.232 179 D C -0.281 175.964 176.300 -0.091 0.000 1.137 179 D CA 1.681 55.610 54.000 -0.118 0.000 0.718 179 D CB -1.217 39.504 40.800 -0.132 0.000 1.084 179 D HN 0.740 nan 8.370 nan 0.000 0.432 180 T N -3.751 110.753 114.554 -0.082 0.000 2.924 180 T HA 0.714 5.064 4.350 -0.000 0.000 0.291 180 T C 0.058 174.716 174.700 -0.070 0.000 1.045 180 T CA -0.512 61.534 62.100 -0.089 0.000 1.015 180 T CB 3.393 72.204 68.868 -0.094 0.000 1.103 180 T HN 0.024 nan 8.240 nan 0.000 0.496 181 T N 0.107 114.606 114.554 -0.092 0.000 2.742 181 T HA 0.788 5.138 4.350 -0.000 0.000 0.282 181 T C -0.732 173.966 174.700 -0.002 0.000 1.025 181 T CA -0.294 61.783 62.100 -0.039 0.000 1.020 181 T CB 1.525 70.391 68.868 -0.004 0.000 1.317 181 T HN 1.198 nan 8.240 nan 0.000 0.538 182 T N -0.167 114.426 114.554 0.064 0.000 2.932 182 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 182 T C -2.217 172.593 174.700 0.185 0.000 1.039 182 T CA -1.817 60.370 62.100 0.145 0.000 1.024 182 T CB 1.446 70.375 68.868 0.102 0.000 1.090 182 T HN 0.262 nan 8.240 nan 0.000 0.496 183 P HA -0.049 nan 4.420 nan 0.000 0.215 183 P C 1.673 179.053 177.300 0.134 0.000 1.153 183 P CA 1.692 64.913 63.100 0.202 0.000 0.853 183 P CB -0.242 31.539 31.700 0.135 0.000 0.788 184 A N -0.757 122.125 122.820 0.103 0.000 1.902 184 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 184 A C 2.352 179.976 177.584 0.067 0.000 1.181 184 A CA 2.240 54.319 52.037 0.070 0.000 0.623 184 A CB -1.524 17.507 19.000 0.052 0.000 0.818 184 A HN 0.131 nan 8.150 nan 0.000 0.443 185 S N -0.994 114.749 115.700 0.072 0.000 2.368 185 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 185 S C 1.999 176.647 174.600 0.079 0.000 1.029 185 S CA 1.768 60.004 58.200 0.060 0.000 0.988 185 S CB -0.329 62.903 63.200 0.052 0.000 0.838 185 S HN 0.562 nan 8.310 nan 0.000 0.462 186 M N 2.500 122.171 119.600 0.118 0.000 2.117 186 M HA 0.055 4.535 4.480 -0.000 0.000 0.262 186 M C 2.004 178.370 176.300 0.110 0.000 1.065 186 M CA 1.498 56.884 55.300 0.143 0.000 1.114 186 M CB -0.996 31.746 32.600 0.237 0.000 1.361 186 M HN 0.237 nan 8.290 nan 0.000 0.408 187 A N -0.245 122.633 122.820 0.096 0.000 1.877 187 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 187 A C 2.388 180.005 177.584 0.055 0.000 1.186 187 A CA 2.244 54.322 52.037 0.068 0.000 0.620 187 A CB -1.496 17.538 19.000 0.056 0.000 0.822 187 A HN 0.650 nan 8.150 nan 0.000 0.443 188 A N -1.266 121.583 122.820 0.049 0.000 1.902 188 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 188 A C 2.312 179.917 177.584 0.035 0.000 1.181 188 A CA 2.290 54.347 52.037 0.033 0.000 0.623 188 A CB -1.222 17.792 19.000 0.024 0.000 0.818 188 A HN 0.426 nan 8.150 nan 0.000 0.443 189 T N 0.464 115.046 114.554 0.046 0.000 2.737 189 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 189 T C 1.760 176.501 174.700 0.068 0.000 1.038 189 T CA 1.364 63.493 62.100 0.049 0.000 1.144 189 T CB -0.270 68.637 68.868 0.065 0.000 0.866 189 T HN 0.199 nan 8.240 nan 0.000 0.434 190 L N 1.235 122.505 121.223 0.079 0.000 2.042 190 L HA -0.017 4.322 4.340 -0.000 0.000 0.210 190 L C 2.508 179.417 176.870 0.065 0.000 1.076 190 L CA 1.634 56.523 54.840 0.082 0.000 0.749 190 L CB -1.281 40.828 42.059 0.083 0.000 0.893 190 L HN 0.239 nan 8.230 nan 0.000 0.432 191 R N 0.166 120.696 120.500 0.050 0.000 2.081 191 R HA -0.180 4.159 4.340 -0.000 0.000 0.235 191 R C 2.302 178.622 176.300 0.032 0.000 1.131 191 R CA 1.422 57.543 56.100 0.035 0.000 0.960 191 R CB 0.006 30.321 30.300 0.025 0.000 0.856 191 R HN 0.281 nan 8.270 nan 0.000 0.436 192 K N 0.243 120.661 120.400 0.031 0.000 2.032 192 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 192 K C 2.116 178.742 176.600 0.042 0.000 1.048 192 K CA 1.741 58.042 56.287 0.023 0.000 0.927 192 K CB -0.185 32.318 32.500 0.004 0.000 0.712 192 K HN 0.211 nan 8.250 nan 0.000 0.441 193 L N 0.635 121.899 121.223 0.068 0.000 2.093 193 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 193 L C 2.242 179.156 176.870 0.074 0.000 1.085 193 L CA 1.008 55.908 54.840 0.099 0.000 0.755 193 L CB -0.275 41.867 42.059 0.138 0.000 0.904 193 L HN 0.175 nan 8.230 nan 0.000 0.435 194 L N -1.085 120.173 121.223 0.059 0.000 2.270 194 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 194 L C 2.216 179.101 176.870 0.025 0.000 1.104 194 L CA 1.520 56.386 54.840 0.043 0.000 0.804 194 L CB -0.284 41.802 42.059 0.044 0.000 0.937 194 L HN 0.434 nan 8.230 nan 0.000 0.450 195 T N -6.443 108.124 114.554 0.022 0.000 2.993 195 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 195 T C 1.523 176.229 174.700 0.009 0.000 0.939 195 T CA 0.408 62.514 62.100 0.010 0.000 0.886 195 T CB 0.018 68.888 68.868 0.004 0.000 1.209 195 T HN 0.160 nan 8.240 nan 0.000 0.518 196 S N 1.366 117.074 115.700 0.014 0.000 2.593 196 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 196 S C 1.006 175.611 174.600 0.009 0.000 0.966 196 S CA 0.222 58.428 58.200 0.009 0.000 0.914 196 S CB -0.665 62.539 63.200 0.007 0.000 0.776 196 S HN 0.618 nan 8.310 nan 0.000 0.523 197 Q N -0.521 119.287 119.800 0.013 0.000 2.460 197 Q HA -0.239 4.101 4.340 -0.000 0.000 0.248 197 Q C 1.098 177.109 176.000 0.019 0.000 0.847 197 Q CA 1.026 56.837 55.803 0.013 0.000 1.214 197 Q CB -1.601 27.142 28.738 0.007 0.000 1.523 197 Q HN 0.632 nan 8.270 nan 0.000 0.602 198 R N 0.119 120.634 120.500 0.026 0.000 2.075 198 R HA 0.060 4.400 4.340 -0.000 0.000 0.232 198 R C 0.936 177.270 176.300 0.057 0.000 1.126 198 R CA 0.842 56.964 56.100 0.036 0.000 0.963 198 R CB 0.094 30.414 30.300 0.033 0.000 0.858 198 R HN 0.222 nan 8.270 nan 0.000 0.435 199 L N 1.186 122.446 121.223 0.061 0.000 2.399 199 L HA 0.154 4.493 4.340 -0.000 0.000 0.266 199 L C 0.756 177.645 176.870 0.032 0.000 1.114 199 L CA -0.658 54.218 54.840 0.059 0.000 0.804 199 L CB 1.412 43.510 42.059 0.066 0.000 1.146 199 L HN 0.181 nan 8.230 nan 0.000 0.451 200 S N 1.070 116.783 115.700 0.023 0.000 2.580 200 S HA 0.146 4.616 4.470 -0.000 0.000 0.266 200 S C 1.123 175.721 174.600 -0.003 0.000 1.354 200 S CA -0.060 58.145 58.200 0.008 0.000 1.008 200 S CB 1.189 64.392 63.200 0.004 0.000 0.898 200 S HN 0.713 nan 8.310 nan 0.000 0.555 201 A N 1.504 124.319 122.820 -0.008 0.000 1.883 201 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 201 A C 2.338 179.903 177.584 -0.032 0.000 1.186 201 A CA 1.747 53.774 52.037 -0.016 0.000 0.624 201 A CB -0.940 18.051 19.000 -0.015 0.000 0.822 201 A HN 0.938 nan 8.150 nan 0.000 0.444 202 R N 0.081 120.560 120.500 -0.036 0.000 2.081 202 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 202 R C 2.573 178.821 176.300 -0.087 0.000 1.131 202 R CA 1.997 58.062 56.100 -0.059 0.000 0.960 202 R CB -0.277 29.993 30.300 -0.050 0.000 0.856 202 R HN 0.698 nan 8.270 nan 0.000 0.436 203 S N -0.012 115.651 115.700 -0.062 0.000 2.368 203 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 203 S C 1.901 176.457 174.600 -0.073 0.000 1.029 203 S CA 0.981 59.139 58.200 -0.071 0.000 0.988 203 S CB -0.255 62.937 63.200 -0.015 0.000 0.838 203 S HN 0.448 nan 8.310 nan 0.000 0.462 204 Q N 0.938 120.715 119.800 -0.038 0.000 2.096 204 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 204 Q C 2.582 178.549 176.000 -0.056 0.000 0.982 204 Q CA 1.655 57.443 55.803 -0.025 0.000 0.850 204 Q CB -0.231 28.502 28.738 -0.008 0.000 0.901 204 Q HN 0.617 nan 8.270 nan 0.000 0.422 205 R N 0.182 120.636 120.500 -0.078 0.000 2.092 205 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 205 R C 2.306 178.498 176.300 -0.180 0.000 1.119 205 R CA 1.398 57.442 56.100 -0.095 0.000 0.970 205 R CB -0.151 30.099 30.300 -0.082 0.000 0.864 205 R HN 0.173 nan 8.270 nan 0.000 0.440 206 Q N 1.023 120.652 119.800 -0.284 0.000 2.079 206 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 206 Q C 1.898 177.501 176.000 -0.662 0.000 0.974 206 Q CA 1.352 56.802 55.803 -0.589 0.000 0.840 206 Q CB -0.258 28.057 28.738 -0.704 0.000 0.898 206 Q HN 0.237 nan 8.270 nan 0.000 0.430 207 L N -0.147 120.889 121.223 -0.313 0.000 2.017 207 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 207 L C 2.097 179.001 176.870 0.057 0.000 1.073 207 L CA 1.666 56.502 54.840 -0.006 0.000 0.745 207 L CB -0.957 41.158 42.059 0.094 0.000 0.894 207 L HN 0.480 nan 8.230 nan 0.000 0.432 208 L N -0.563 120.662 121.223 0.003 0.000 2.012 208 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 208 L C 2.538 179.443 176.870 0.058 0.000 1.073 208 L CA 2.163 57.038 54.840 0.058 0.000 0.748 208 L CB -0.957 41.130 42.059 0.047 0.000 0.891 208 L HN 0.473 nan 8.230 nan 0.000 0.431 209 Q N -1.133 118.641 119.800 -0.044 0.000 2.124 209 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 209 Q C 1.964 177.998 176.000 0.058 0.000 0.977 209 Q CA 2.024 57.802 55.803 -0.041 0.000 0.850 209 Q CB -0.496 28.157 28.738 -0.140 0.000 0.901 209 Q HN 0.602 nan 8.270 nan 0.000 0.429 210 W N 0.050 121.358 121.300 0.013 0.000 2.338 210 W HA -0.144 4.515 4.660 -0.001 0.000 0.304 210 W C 2.043 178.565 176.519 0.005 0.000 1.212 210 W CA 1.030 58.377 57.345 0.002 0.000 1.264 210 W CB -0.915 28.541 29.460 -0.007 0.000 1.142 210 W HN 0.330 nan 8.180 nan 0.000 0.512 211 M N -0.527 119.220 119.600 0.245 0.000 2.175 211 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 211 M C 1.924 178.285 176.300 0.101 0.000 1.063 211 M CA 1.212 56.604 55.300 0.152 0.000 1.119 211 M CB -0.986 31.702 32.600 0.148 0.000 1.377 211 M HN -0.294 nan 8.290 nan 0.000 0.415 212 V N 0.510 120.477 119.914 0.087 0.000 2.392 212 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 212 V C 1.195 177.290 176.094 0.001 0.000 1.059 212 V CA 1.775 64.077 62.300 0.002 0.000 1.051 212 V CB -0.678 31.136 31.823 -0.014 0.000 0.658 212 V HN 0.403 nan 8.190 nan 0.000 0.455 213 D N -0.482 119.953 120.400 0.057 0.000 2.336 213 D HA 0.036 4.676 4.640 -0.000 0.000 0.229 213 D C 0.595 176.926 176.300 0.052 0.000 1.061 213 D CA 0.099 54.135 54.000 0.059 0.000 0.875 213 D CB -0.410 40.455 40.800 0.108 0.000 0.904 213 D HN 0.470 nan 8.370 nan 0.000 0.525 214 D N 0.652 121.079 120.400 0.045 0.000 2.531 214 D HA -0.089 4.550 4.640 -0.000 0.000 0.239 214 D C 1.164 177.476 176.300 0.019 0.000 1.144 214 D CA 0.270 54.288 54.000 0.031 0.000 0.869 214 D CB 0.724 41.539 40.800 0.025 0.000 1.160 214 D HN -0.222 nan 8.370 nan 0.000 0.484 215 R N 3.084 123.598 120.500 0.023 0.000 2.265 215 R HA 0.083 4.423 4.340 -0.000 0.000 0.194 215 R C 1.651 177.965 176.300 0.024 0.000 0.931 215 R CA 0.113 56.226 56.100 0.022 0.000 1.032 215 R CB -0.326 29.990 30.300 0.027 0.000 0.980 215 R HN 0.374 nan 8.270 nan 0.000 0.497 216 V N 0.483 120.413 119.914 0.027 0.000 2.283 216 V HA -0.060 4.060 4.120 -0.000 0.000 0.243 216 V C 2.056 178.156 176.094 0.011 0.000 1.039 216 V CA 2.206 64.522 62.300 0.027 0.000 1.016 216 V CB -0.320 31.521 31.823 0.031 0.000 0.650 216 V HN 0.294 nan 8.190 nan 0.000 0.449 217 A N -0.819 122.004 122.820 0.005 0.000 2.211 217 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 217 A C 2.125 179.704 177.584 -0.008 0.000 1.250 217 A CA 0.894 52.929 52.037 -0.004 0.000 0.935 217 A CB -0.419 18.577 19.000 -0.006 0.000 0.982 217 A HN 0.429 nan 8.150 nan 0.000 0.490 218 G N 1.536 110.333 108.800 -0.007 0.000 2.491 218 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.218 218 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.218 218 G C -0.280 174.605 174.900 -0.024 0.000 1.180 218 G CA 1.608 46.697 45.100 -0.017 0.000 0.774 218 G HN 0.461 nan 8.290 nan 0.000 0.562 219 P HA -0.045 nan 4.420 nan 0.000 0.216 219 P C 2.021 179.310 177.300 -0.019 0.000 1.153 219 P CA 0.490 63.579 63.100 -0.019 0.000 0.848 219 P CB -0.084 31.610 31.700 -0.010 0.000 0.787 220 L N -0.493 120.720 121.223 -0.016 0.000 2.017 220 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 220 L C 2.133 178.988 176.870 -0.025 0.000 1.073 220 L CA 1.785 56.614 54.840 -0.018 0.000 0.745 220 L CB -1.325 40.725 42.059 -0.016 0.000 0.894 220 L HN -0.122 nan 8.230 nan 0.000 0.432 221 I N -0.627 119.927 120.570 -0.026 0.000 2.208 221 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 221 I C 2.633 178.728 176.117 -0.037 0.000 1.097 221 I CA 1.329 62.609 61.300 -0.034 0.000 1.363 221 I CB -0.379 37.604 38.000 -0.028 0.000 1.051 221 I HN 0.265 nan 8.210 nan 0.000 0.413 222 R N 0.608 121.089 120.500 -0.032 0.000 2.096 222 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 222 R C 2.562 178.847 176.300 -0.026 0.000 1.127 222 R CA 1.714 57.797 56.100 -0.029 0.000 0.968 222 R CB -0.498 29.781 30.300 -0.035 0.000 0.861 222 R HN 0.495 nan 8.270 nan 0.000 0.440 223 S N 0.688 116.373 115.700 -0.026 0.000 2.400 223 S HA -0.110 4.360 4.470 -0.000 0.000 0.232 223 S C 1.958 176.540 174.600 -0.030 0.000 1.025 223 S CA 1.440 59.626 58.200 -0.024 0.000 0.993 223 S CB -0.325 62.863 63.200 -0.021 0.000 0.808 223 S HN 0.282 nan 8.310 nan 0.000 0.478 224 V N -2.175 117.714 119.914 -0.041 0.000 3.578 224 V HA 0.530 4.649 4.120 -0.000 0.000 0.290 224 V C 0.350 176.395 176.094 -0.081 0.000 1.376 224 V CA -0.641 61.625 62.300 -0.055 0.000 1.083 224 V CB -0.530 31.259 31.823 -0.057 0.000 0.911 224 V HN 0.306 nan 8.190 nan 0.000 0.433 225 L N 2.522 123.700 121.223 -0.076 0.000 2.371 225 L HA 0.630 4.970 4.340 -0.000 0.000 0.272 225 L C -2.037 174.797 176.870 -0.060 0.000 1.124 225 L CA -1.816 52.957 54.840 -0.112 0.000 0.816 225 L CB 0.609 42.636 42.059 -0.054 0.000 1.129 225 L HN 0.126 nan 8.230 nan 0.000 0.448 226 P HA 0.137 nan 4.420 nan 0.000 0.268 226 P C -1.009 176.401 177.300 0.184 0.000 1.208 226 P CA -0.372 62.758 63.100 0.050 0.000 0.777 226 P CB 0.325 32.066 31.700 0.067 0.000 0.875 227 A N 1.800 124.694 122.820 0.123 0.000 2.561 227 A HA 0.383 4.702 4.320 -0.000 0.000 0.234 227 A C 1.532 179.191 177.584 0.125 0.000 1.055 227 A CA 0.894 52.990 52.037 0.097 0.000 0.756 227 A CB -1.354 17.673 19.000 0.045 0.000 0.986 227 A HN 0.921 nan 8.150 nan 0.000 0.505 228 G N 0.402 109.228 108.800 0.043 0.000 2.213 228 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 228 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 228 G C -0.152 174.625 174.900 -0.206 0.000 0.991 228 G CA 0.172 45.213 45.100 -0.098 0.000 0.629 228 G HN 0.806 nan 8.290 nan 0.000 0.517 229 W N 0.823 122.079 121.300 -0.075 0.000 2.361 229 W HA 0.710 5.369 4.660 -0.001 0.000 0.309 229 W C 0.399 176.915 176.519 -0.005 0.000 1.122 229 W CA -1.250 56.048 57.345 -0.079 0.000 1.208 229 W CB 0.493 29.874 29.460 -0.131 0.000 1.246 229 W HN 0.128 nan 8.180 nan 0.000 0.490 230 F N 5.542 125.521 119.950 0.049 0.000 2.429 230 F HA 0.454 4.981 4.527 -0.000 0.000 0.348 230 F C -0.413 175.440 175.800 0.087 0.000 1.109 230 F CA -0.636 57.389 58.000 0.042 0.000 1.232 230 F CB 0.299 39.299 39.000 0.000 0.000 1.157 230 F HN 0.184 nan 8.300 nan 0.000 0.564 231 I N 4.851 125.309 120.570 -0.188 0.000 2.619 231 I HA 0.742 4.912 4.170 -0.000 0.000 0.292 231 I C -1.597 174.401 176.117 -0.197 0.000 1.100 231 I CA -0.474 60.825 61.300 -0.001 0.000 1.043 231 I CB 1.758 39.763 38.000 0.008 0.000 1.239 231 I HN 0.752 nan 8.210 nan 0.000 0.420 232 A N 6.115 129.003 122.820 0.113 0.000 2.475 232 A HA 0.879 5.198 4.320 -0.000 0.000 0.301 232 A C -1.748 175.906 177.584 0.116 0.000 1.059 232 A CA -0.325 51.772 52.037 0.100 0.000 0.710 232 A CB 1.373 20.518 19.000 0.241 0.000 1.288 232 A HN 0.805 nan 8.150 nan 0.000 0.408 233 D N 0.341 120.786 120.400 0.075 0.000 2.653 233 D HA 0.547 5.187 4.640 -0.000 0.000 0.258 233 D C -1.341 174.985 176.300 0.044 0.000 1.252 233 D CA -0.587 53.447 54.000 0.057 0.000 0.777 233 D CB 1.722 42.541 40.800 0.032 0.000 1.339 233 D HN 0.362 nan 8.370 nan 0.000 0.422 234 K N 0.509 120.927 120.400 0.029 0.000 2.482 234 K HA 0.458 4.778 4.320 -0.000 0.000 0.251 234 K C -0.946 175.657 176.600 0.005 0.000 0.936 234 K CA -0.284 56.013 56.287 0.017 0.000 0.791 234 K CB 1.848 34.356 32.500 0.015 0.000 1.213 234 K HN 0.616 nan 8.250 nan 0.000 0.428 235 T N -0.239 114.319 114.554 0.006 0.000 2.936 235 T HA 0.887 5.237 4.350 -0.000 0.000 0.282 235 T C 0.225 174.947 174.700 0.036 0.000 1.003 235 T CA -0.721 61.383 62.100 0.006 0.000 1.005 235 T CB 1.682 70.549 68.868 -0.002 0.000 1.097 235 T HN 0.577 nan 8.240 nan 0.000 0.532 236 G N -0.917 107.916 108.800 0.056 0.000 2.690 236 G HA2 0.777 4.737 3.960 -0.000 0.000 0.293 236 G HA3 0.777 4.737 3.960 -0.000 0.000 0.293 236 G C -1.570 173.377 174.900 0.080 0.000 1.399 236 G CA -0.656 44.500 45.100 0.093 0.000 0.890 236 G HN 1.159 nan 8.290 nan 0.000 0.485 237 A N -0.265 122.598 122.820 0.072 0.000 2.594 237 A HA 0.922 5.241 4.320 -0.000 0.000 0.295 237 A C -0.477 177.139 177.584 0.055 0.000 1.071 237 A CA -0.021 52.049 52.037 0.054 0.000 0.685 237 A CB 1.726 20.735 19.000 0.015 0.000 1.285 237 A HN 1.734 nan 8.150 nan 0.000 0.405 241 R N 0.643 121.158 120.500 0.025 0.000 4.609 241 R HA 0.319 4.659 4.340 -0.000 0.000 0.235 241 R C 0.921 177.242 176.300 0.036 0.000 1.836 241 R CA 0.942 57.058 56.100 0.026 0.000 1.564 241 R CB -0.767 29.546 30.300 0.022 0.000 1.382 241 R HN 0.288 nan 8.270 nan 0.000 0.776 242 G N 0.106 108.930 108.800 0.041 0.000 2.383 242 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.229 242 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.229 242 G C 0.134 175.078 174.900 0.073 0.000 1.089 242 G CA -0.050 45.081 45.100 0.052 0.000 0.640 242 G HN 0.645 nan 8.290 nan 0.000 0.510 243 A N 0.060 122.930 122.820 0.084 0.000 2.354 243 A HA 0.863 5.183 4.320 -0.000 0.000 0.269 243 A C 0.311 177.966 177.584 0.118 0.000 1.109 243 A CA 0.919 53.031 52.037 0.124 0.000 0.800 243 A CB 0.945 20.026 19.000 0.135 0.000 1.045 243 A HN 1.061 nan 8.150 nan 0.000 0.489 244 R N 0.029 120.612 120.500 0.139 0.000 2.698 244 R HA 0.684 5.024 4.340 -0.000 0.000 0.275 244 R C -0.403 175.978 176.300 0.135 0.000 1.001 244 R CA 0.470 56.635 56.100 0.108 0.000 0.896 244 R CB 2.133 32.469 30.300 0.060 0.000 1.218 244 R HN 1.370 nan 8.270 nan 0.000 0.462 245 G N 2.624 111.470 108.800 0.077 0.000 2.646 245 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 245 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 245 G C -1.766 173.046 174.900 -0.146 0.000 1.445 245 G CA -0.411 44.645 45.100 -0.074 0.000 0.814 245 G HN 0.587 nan 8.290 nan 0.000 0.495 246 I N -1.729 118.655 120.570 -0.310 0.000 2.692 246 I HA 0.744 4.914 4.170 -0.000 0.000 0.293 246 I C -1.338 174.631 176.117 -0.247 0.000 1.200 246 I CA -1.743 59.443 61.300 -0.191 0.000 1.036 246 I CB 1.054 38.989 38.000 -0.108 0.000 1.258 246 I HN 0.348 nan 8.210 nan 0.000 0.421 247 V N 4.543 124.385 119.914 -0.120 0.000 2.448 247 V HA 0.954 5.074 4.120 -0.000 0.000 0.295 247 V C 0.331 176.428 176.094 0.005 0.000 1.025 247 V CA -0.181 62.083 62.300 -0.059 0.000 0.859 247 V CB 1.169 32.991 31.823 -0.002 0.000 0.988 247 V HN 1.189 nan 8.190 nan 0.000 0.431 248 A N 4.903 127.741 122.820 0.031 0.000 2.556 248 A HA 0.951 5.271 4.320 -0.000 0.000 0.294 248 A C -1.787 175.871 177.584 0.123 0.000 1.091 248 A CA -0.590 51.495 52.037 0.080 0.000 0.704 248 A CB 1.702 20.745 19.000 0.073 0.000 1.300 248 A HN 0.614 nan 8.150 nan 0.000 0.406 249 L N 0.976 122.312 121.223 0.188 0.000 2.322 249 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 249 L C -0.804 176.266 176.870 0.333 0.000 1.014 249 L CA -0.334 54.639 54.840 0.221 0.000 0.815 249 L CB 1.496 43.681 42.059 0.211 0.000 1.247 249 L HN 0.713 nan 8.230 nan 0.000 0.421 250 L N 2.577 123.982 121.223 0.302 0.000 2.472 250 L HA 0.998 5.338 4.340 -0.000 0.000 0.260 250 L C -0.582 176.484 176.870 0.328 0.000 0.963 250 L CA 0.135 55.197 54.840 0.371 0.000 0.829 250 L CB 2.290 44.566 42.059 0.362 0.000 1.348 250 L HN 0.585 nan 8.230 nan 0.000 0.408 251 G N 3.187 112.108 108.800 0.201 0.000 2.387 251 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 251 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 251 G C -3.473 171.043 174.900 -0.640 0.000 1.509 251 G CA -0.584 44.410 45.100 -0.176 0.000 0.806 251 G HN 0.486 nan 8.290 nan 0.000 0.546 255 N N 0.065 118.688 118.700 -0.128 0.000 2.735 255 N HA -0.253 4.487 4.740 -0.000 0.000 0.248 255 N C -0.962 174.623 175.510 0.125 0.000 1.083 255 N CA 1.282 54.362 53.050 0.051 0.000 0.703 255 N CB -0.488 38.021 38.487 0.037 0.000 1.005 255 N HN 0.497 nan 8.380 nan 0.000 0.550 256 K N 0.253 120.637 120.400 -0.026 0.000 2.316 256 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 256 K C -0.691 175.608 176.600 -0.502 0.000 0.934 256 K CA -0.633 55.529 56.287 -0.207 0.000 0.802 256 K CB 1.266 33.674 32.500 -0.154 0.000 1.171 256 K HN 0.091 nan 8.250 nan 0.000 0.426 257 A N 3.355 125.584 122.820 -0.986 0.000 2.545 257 A HA 0.056 4.376 4.320 -0.000 0.000 0.297 257 A C 0.622 178.024 177.584 -0.303 0.000 1.340 257 A CA 0.112 51.614 52.037 -0.891 0.000 1.016 257 A CB -0.165 18.292 19.000 -0.905 0.000 1.122 257 A HN 1.029 nan 8.150 nan 0.000 0.537 258 E N 2.416 122.561 120.200 -0.092 0.000 2.206 258 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 258 E C 0.420 177.080 176.600 0.100 0.000 0.935 258 E CA 0.350 56.784 56.400 0.056 0.000 0.875 258 E CB 0.283 30.121 29.700 0.229 0.000 0.841 258 E HN 0.748 nan 8.360 nan 0.000 0.477 259 R N 0.598 121.210 120.500 0.187 0.000 2.744 259 R HA 0.379 4.719 4.340 -0.000 0.000 0.279 259 R C -0.896 175.485 176.300 0.134 0.000 0.977 259 R CA -0.879 55.310 56.100 0.149 0.000 0.906 259 R CB 2.140 32.538 30.300 0.163 0.000 1.197 259 R HN 0.087 nan 8.270 nan 0.000 0.463 260 I N 1.428 122.046 120.570 0.081 0.000 2.395 260 I HA 0.255 4.424 4.170 -0.000 0.000 0.289 260 I C -1.007 175.155 176.117 0.075 0.000 1.023 260 I CA -0.112 61.234 61.300 0.077 0.000 1.350 260 I CB 1.154 39.186 38.000 0.055 0.000 1.409 260 I HN 0.222 nan 8.210 nan 0.000 0.507 261 V N 7.581 127.542 119.914 0.079 0.000 2.483 261 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 261 V C -0.468 175.624 176.094 -0.002 0.000 1.027 261 V CA -0.639 61.693 62.300 0.052 0.000 0.855 261 V CB 1.609 33.486 31.823 0.089 0.000 0.995 261 V HN 0.565 nan 8.190 nan 0.000 0.424 262 V N 6.637 126.529 119.914 -0.036 0.000 2.409 262 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 262 V C -0.398 175.583 176.094 -0.188 0.000 1.020 262 V CA -0.353 61.870 62.300 -0.129 0.000 0.848 262 V CB 1.789 33.580 31.823 -0.054 0.000 0.990 262 V HN 0.717 nan 8.190 nan 0.000 0.430 263 I N 5.282 125.649 120.570 -0.339 0.000 2.499 263 I HA 0.535 4.705 4.170 -0.000 0.000 0.288 263 I C -1.314 174.493 176.117 -0.517 0.000 1.048 263 I CA -0.533 60.585 61.300 -0.302 0.000 1.062 263 I CB 2.001 39.901 38.000 -0.167 0.000 1.238 263 I HN 0.457 nan 8.210 nan 0.000 0.426 264 Y N 6.104 126.220 120.300 -0.308 0.000 2.524 264 Y HA 0.778 5.328 4.550 -0.000 0.000 0.344 264 Y C -0.433 175.284 175.900 -0.306 0.000 1.012 264 Y CA -0.989 56.910 58.100 -0.335 0.000 1.068 264 Y CB 2.133 40.259 38.460 -0.557 0.000 1.249 264 Y HN 0.371 nan 8.280 nan 0.000 0.468 265 L N 0.454 121.772 121.223 0.158 0.000 2.469 265 L HA 0.941 5.281 4.340 -0.000 0.000 0.256 265 L C -1.067 176.008 176.870 0.341 0.000 1.006 265 L CA -1.217 53.775 54.840 0.252 0.000 0.832 265 L CB 2.551 44.700 42.059 0.151 0.000 1.421 265 L HN 0.723 nan 8.230 nan 0.000 0.410 266 R N -0.714 119.997 120.500 0.351 0.000 2.734 266 R HA 0.568 4.908 4.340 -0.000 0.000 0.271 266 R C -1.389 174.997 176.300 0.143 0.000 1.021 266 R CA -0.603 55.635 56.100 0.230 0.000 0.893 266 R CB 1.364 31.785 30.300 0.203 0.000 1.244 266 R HN 0.705 nan 8.270 nan 0.000 0.464 267 D N -0.028 120.423 120.400 0.085 0.000 2.723 267 D HA -0.158 4.482 4.640 -0.000 0.000 0.236 267 D C -0.847 175.490 176.300 0.061 0.000 1.138 267 D CA 1.926 55.959 54.000 0.054 0.000 0.676 267 D CB -0.831 39.987 40.800 0.031 0.000 1.069 267 D HN 0.643 nan 8.370 nan 0.000 0.430 268 T N -0.286 114.308 114.554 0.066 0.000 2.855 268 T HA 0.489 4.839 4.350 -0.000 0.000 0.281 268 T C -1.857 172.868 174.700 0.042 0.000 1.007 268 T CA -1.734 60.400 62.100 0.056 0.000 1.009 268 T CB 2.163 71.069 68.868 0.063 0.000 0.983 268 T HN -0.220 nan 8.240 nan 0.000 0.455 269 P HA 0.279 nan 4.420 nan 0.000 0.249 269 P C 0.202 177.516 177.300 0.023 0.000 1.229 269 P CA -0.175 62.941 63.100 0.025 0.000 0.788 269 P CB -0.110 31.603 31.700 0.021 0.000 1.072 270 A N 1.071 123.907 122.820 0.026 0.000 2.366 270 A HA 0.406 4.726 4.320 -0.000 0.000 0.249 270 A C 0.834 178.428 177.584 0.018 0.000 1.084 270 A CA -0.112 51.937 52.037 0.021 0.000 0.794 270 A CB -0.129 18.884 19.000 0.023 0.000 1.034 270 A HN 0.301 nan 8.150 nan 0.000 0.491 271 S N 1.348 117.055 115.700 0.013 0.000 2.559 271 S HA 0.042 4.512 4.470 -0.000 0.000 0.282 271 S C 1.050 175.656 174.600 0.010 0.000 1.336 271 S CA 0.570 58.776 58.200 0.009 0.000 1.037 271 S CB 0.012 63.215 63.200 0.005 0.000 0.853 271 S HN 1.014 nan 8.310 nan 0.000 0.523 272 M N 2.946 122.551 119.600 0.007 0.000 2.108 272 M HA -0.039 4.441 4.480 -0.000 0.000 0.261 272 M C 2.070 178.371 176.300 0.001 0.000 1.066 272 M CA 2.298 57.601 55.300 0.005 0.000 1.107 272 M CB -1.479 31.120 32.600 -0.002 0.000 1.356 272 M HN 0.927 nan 8.290 nan 0.000 0.406 273 A N -0.305 122.514 122.820 -0.001 0.000 1.908 273 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 273 A C 2.063 179.645 177.584 -0.003 0.000 1.181 273 A CA 2.179 54.214 52.037 -0.004 0.000 0.627 273 A CB -0.954 18.044 19.000 -0.004 0.000 0.818 273 A HN 0.708 nan 8.150 nan 0.000 0.445 274 E N -0.746 119.454 120.200 0.000 0.000 2.106 274 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 274 E C 2.324 178.927 176.600 0.003 0.000 0.984 274 E CA 0.835 57.235 56.400 0.001 0.000 0.806 274 E CB -0.125 29.578 29.700 0.004 0.000 0.750 274 E HN 0.535 nan 8.360 nan 0.000 0.458 275 R N 0.754 121.260 120.500 0.009 0.000 2.083 275 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 275 R C 2.080 178.381 176.300 0.001 0.000 1.137 275 R CA 1.454 57.562 56.100 0.013 0.000 0.951 275 R CB -0.249 30.065 30.300 0.023 0.000 0.851 275 R HN 0.140 nan 8.270 nan 0.000 0.434 276 N N 0.718 119.415 118.700 -0.004 0.000 2.084 276 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 276 N C 1.764 177.263 175.510 -0.018 0.000 1.030 276 N CA 1.187 54.230 53.050 -0.012 0.000 0.849 276 N CB -0.382 38.097 38.487 -0.013 0.000 1.012 276 N HN 0.365 nan 8.380 nan 0.000 0.423 277 Q N 0.488 120.279 119.800 -0.016 0.000 2.124 277 Q HA -0.145 4.194 4.340 -0.000 0.000 0.202 277 Q C 1.320 177.306 176.000 -0.023 0.000 0.977 277 Q CA 1.131 56.922 55.803 -0.021 0.000 0.850 277 Q CB 0.123 28.851 28.738 -0.016 0.000 0.901 277 Q HN 0.285 nan 8.270 nan 0.000 0.429 278 Q N 0.454 120.244 119.800 -0.018 0.000 2.083 278 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 278 Q C 2.238 178.221 176.000 -0.029 0.000 0.969 278 Q CA 0.992 56.782 55.803 -0.021 0.000 0.838 278 Q CB -0.201 28.531 28.738 -0.011 0.000 0.900 278 Q HN 0.503 nan 8.270 nan 0.000 0.436 279 I N 0.650 121.204 120.570 -0.027 0.000 2.226 279 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 279 I C 2.301 178.392 176.117 -0.042 0.000 1.100 279 I CA 1.110 62.387 61.300 -0.037 0.000 1.374 279 I CB -0.453 37.523 38.000 -0.039 0.000 1.057 279 I HN 0.056 nan 8.210 nan 0.000 0.413 280 A N 0.976 123.771 122.820 -0.042 0.000 1.940 280 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 280 A C 2.434 179.984 177.584 -0.056 0.000 1.176 280 A CA 1.935 53.941 52.037 -0.052 0.000 0.631 280 A CB -1.401 17.570 19.000 -0.049 0.000 0.814 280 A HN 0.479 nan 8.150 nan 0.000 0.446 281 G N -0.020 108.752 108.800 -0.046 0.000 2.422 281 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 281 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 281 G C 1.504 176.379 174.900 -0.042 0.000 1.146 281 G CA 1.095 46.168 45.100 -0.044 0.000 0.769 281 G HN 0.494 nan 8.290 nan 0.000 0.547 282 I N 1.273 121.817 120.570 -0.043 0.000 2.179 282 I HA -0.084 4.085 4.170 -0.000 0.000 0.242 282 I C 3.097 179.199 176.117 -0.024 0.000 1.088 282 I CA 1.034 62.311 61.300 -0.038 0.000 1.357 282 I CB -0.489 37.484 38.000 -0.046 0.000 1.051 282 I HN 0.230 nan 8.210 nan 0.000 0.409 283 G N 0.548 109.324 108.800 -0.039 0.000 2.440 283 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 283 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 283 G C 1.869 176.709 174.900 -0.100 0.000 1.154 283 G CA 0.897 45.965 45.100 -0.055 0.000 0.767 283 G HN 0.500 nan 8.290 nan 0.000 0.552 284 A N 1.228 123.986 122.820 -0.102 0.000 1.908 284 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 284 A C 2.844 180.383 177.584 -0.076 0.000 1.181 284 A CA 2.431 54.393 52.037 -0.124 0.000 0.627 284 A CB -0.867 18.076 19.000 -0.095 0.000 0.818 284 A HN 0.853 nan 8.150 nan 0.000 0.445 285 A N -0.286 122.533 122.820 -0.002 0.000 1.902 285 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 285 A C 2.181 179.861 177.584 0.161 0.000 1.181 285 A CA 1.524 53.628 52.037 0.111 0.000 0.623 285 A CB -0.631 18.422 19.000 0.089 0.000 0.818 285 A HN 0.485 nan 8.150 nan 0.000 0.443 286 L N -0.718 120.575 121.223 0.117 0.000 2.012 286 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 286 L C 2.508 179.565 176.870 0.311 0.000 1.073 286 L CA 1.452 56.434 54.840 0.236 0.000 0.748 286 L CB -0.550 41.672 42.059 0.271 0.000 0.891 286 L HN 0.370 nan 8.230 nan 0.000 0.431 287 I N -0.385 120.170 120.570 -0.025 0.000 2.226 287 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 287 I C 2.355 178.432 176.117 -0.067 0.000 1.100 287 I CA 1.368 62.475 61.300 -0.321 0.000 1.374 287 I CB -0.223 37.308 38.000 -0.782 0.000 1.057 287 I HN 0.281 nan 8.210 nan 0.000 0.413 288 E N -0.441 119.662 120.200 -0.161 0.000 2.274 288 E HA -0.101 4.248 4.350 -0.000 0.000 0.194 288 E C 0.274 176.575 176.600 -0.499 0.000 0.996 288 E CA 0.668 56.854 56.400 -0.355 0.000 0.840 288 E CB 0.163 29.541 29.700 -0.537 0.000 0.772 288 E HN 0.549 nan 8.360 nan 0.000 0.491 289 H N -1.318 117.852 119.070 0.165 0.000 2.471 289 H HA 0.023 4.579 4.556 -0.000 0.000 0.234 289 H C 0.090 175.555 175.328 0.227 0.000 1.388 289 H CA -0.362 55.779 56.048 0.156 0.000 1.198 289 H CB -0.417 29.391 29.762 0.078 0.000 1.714 289 H HN 0.323 nan 8.280 nan 0.000 0.536 290 W N 1.489 122.885 121.300 0.160 0.000 2.453 290 W HA -0.015 4.646 4.660 0.000 0.000 0.289 290 W C -0.191 176.404 176.519 0.127 0.000 1.215 290 W CA 0.696 58.150 57.345 0.182 0.000 1.297 290 W CB 0.649 30.282 29.460 0.287 0.000 1.113 290 W HN 0.227 nan 8.180 nan 0.000 0.551 291 Q N 2.181 122.107 119.800 0.209 0.000 2.307 291 Q HA 0.291 4.631 4.340 -0.000 0.000 0.259 291 Q C -0.518 175.487 176.000 0.007 0.000 0.998 291 Q CA 0.629 56.474 55.803 0.070 0.000 0.923 291 Q CB 1.550 30.363 28.738 0.124 0.000 1.196 291 Q HN 0.267 nan 8.270 nan 0.000 0.416 292 R N 0.000 120.451 120.500 -0.081 0.000 2.786 292 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 292 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 292 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535