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 1e92_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXXGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.599 174.700 -0.169 0.000 1.109 5 T CA 0.000 62.031 62.100 -0.114 0.000 1.349 5 T CB 0.000 68.799 68.868 -0.114 0.000 0.612 6 V N 6.783 126.591 119.914 -0.177 0.000 2.333 6 V HA 0.452 4.572 4.120 -0.000 0.000 0.274 6 V C -1.734 174.181 176.094 -0.297 0.000 1.028 6 V CA -1.463 60.687 62.300 -0.250 0.000 0.851 6 V CB 1.085 32.773 31.823 -0.226 0.000 1.000 6 V HN 0.625 nan 8.190 nan 0.000 0.456 7 P HA 0.367 nan 4.420 nan 0.000 0.276 7 P C -0.896 176.253 177.300 -0.251 0.000 1.244 7 P CA -0.246 62.635 63.100 -0.365 0.000 0.801 7 P CB 1.843 33.182 31.700 -0.601 0.000 1.006 8 V N 0.932 120.806 119.914 -0.066 0.000 2.555 8 V HA 0.663 4.783 4.120 -0.000 0.000 0.302 8 V C 0.145 176.353 176.094 0.190 0.000 1.038 8 V CA -0.685 61.598 62.300 -0.028 0.000 0.887 8 V CB 1.494 33.271 31.823 -0.076 0.000 0.991 8 V HN 0.833 nan 8.190 nan 0.000 0.434 9 A N 4.377 127.281 122.820 0.141 0.000 2.355 9 A HA 0.863 5.183 4.320 -0.000 0.000 0.317 9 A C -1.303 176.355 177.584 0.122 0.000 1.094 9 A CA -0.554 51.534 52.037 0.085 0.000 0.764 9 A CB 1.471 20.381 19.000 -0.149 0.000 1.230 9 A HN 0.830 nan 8.150 nan 0.000 0.448 10 L N 3.395 124.709 121.223 0.151 0.000 2.280 10 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 10 L C -1.124 175.809 176.870 0.105 0.000 1.023 10 L CA -0.248 54.692 54.840 0.166 0.000 0.819 10 L CB 1.364 43.545 42.059 0.204 0.000 1.212 10 L HN 0.366 nan 8.230 nan 0.000 0.420 11 V N 4.093 124.074 119.914 0.111 0.000 2.378 11 V HA 0.471 4.591 4.120 -0.000 0.000 0.288 11 V C 0.359 176.529 176.094 0.126 0.000 1.016 11 V CA -0.388 61.963 62.300 0.085 0.000 0.840 11 V CB 1.607 33.474 31.823 0.074 0.000 0.994 11 V HN 0.886 nan 8.190 nan 0.000 0.431 12 T N 0.920 115.515 114.554 0.069 0.000 2.910 12 T HA 0.527 4.877 4.350 -0.000 0.000 0.293 12 T C 1.034 175.864 174.700 0.216 0.000 1.015 12 T CA 0.358 62.494 62.100 0.060 0.000 1.094 12 T CB 1.340 70.085 68.868 -0.204 0.000 0.968 12 T HN 1.915 nan 8.240 nan 0.000 0.521 13 G N 1.215 110.315 108.800 0.501 0.000 2.323 13 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.292 13 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.292 13 G C 0.738 175.765 174.900 0.212 0.000 1.040 13 G CA 0.033 45.329 45.100 0.326 0.000 0.942 13 G HN 1.543 nan 8.290 nan 0.000 0.506 14 A N -0.881 122.071 122.820 0.220 0.000 2.251 14 A HA 0.645 4.965 4.320 -0.000 0.000 0.209 14 A C 2.466 180.113 177.584 0.105 0.000 1.187 14 A CA 1.397 53.521 52.037 0.144 0.000 0.823 14 A CB -0.182 18.907 19.000 0.149 0.000 0.846 14 A HN 1.759 nan 8.150 nan 0.000 0.486 15 A N 0.440 123.325 122.820 0.108 0.000 1.969 15 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 15 A C 1.216 178.820 177.584 0.033 0.000 1.169 15 A CA 1.460 53.528 52.037 0.051 0.000 0.635 15 A CB -0.099 18.920 19.000 0.032 0.000 0.810 15 A HN 0.645 nan 8.150 nan 0.000 0.445 16 K N -3.732 116.697 120.400 0.048 0.000 2.428 16 K HA 0.626 4.946 4.320 -0.000 0.000 0.279 16 K C 0.018 176.640 176.600 0.036 0.000 1.041 16 K CA -0.854 55.453 56.287 0.033 0.000 0.887 16 K CB 1.269 33.785 32.500 0.026 0.000 1.535 16 K HN 0.060 nan 8.250 nan 0.000 0.417 17 R N -0.736 119.779 120.500 0.025 0.000 3.853 17 R HA -0.286 4.054 4.340 -0.000 0.000 0.440 17 R C 1.659 177.972 176.300 0.022 0.000 0.241 17 R CA 1.743 57.856 56.100 0.021 0.000 1.395 17 R CB -1.884 28.431 30.300 0.024 0.000 0.984 17 R HN 0.617 nan 8.270 nan 0.000 0.570 18 L N -0.066 121.169 121.223 0.021 0.000 2.017 18 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 18 L C 2.581 179.468 176.870 0.028 0.000 1.073 18 L CA 1.828 56.680 54.840 0.019 0.000 0.745 18 L CB -0.842 41.225 42.059 0.013 0.000 0.894 18 L HN 0.853 nan 8.230 nan 0.000 0.432 19 G N -0.097 108.727 108.800 0.041 0.000 2.440 19 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 19 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 19 G C 1.757 176.686 174.900 0.048 0.000 1.154 19 G CA 0.814 45.945 45.100 0.052 0.000 0.767 19 G HN 0.284 nan 8.290 nan 0.000 0.552 20 R N 0.173 120.699 120.500 0.043 0.000 2.081 20 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 20 R C 2.656 178.970 176.300 0.024 0.000 1.131 20 R CA 1.765 57.885 56.100 0.032 0.000 0.960 20 R CB -0.500 29.813 30.300 0.022 0.000 0.856 20 R HN 0.338 nan 8.270 nan 0.000 0.436 21 S N 0.072 115.785 115.700 0.022 0.000 2.383 21 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 21 S C 1.889 176.501 174.600 0.021 0.000 1.026 21 S CA 1.062 59.273 58.200 0.019 0.000 0.981 21 S CB -0.128 63.082 63.200 0.017 0.000 0.818 21 S HN 0.363 nan 8.310 nan 0.000 0.472 22 I N 1.367 121.948 120.570 0.019 0.000 2.202 22 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 22 I C 2.777 178.897 176.117 0.006 0.000 1.091 22 I CA 1.055 62.359 61.300 0.007 0.000 1.368 22 I CB -0.530 37.471 38.000 0.002 0.000 1.058 22 I HN 0.343 nan 8.210 nan 0.000 0.410 23 A N 0.579 123.413 122.820 0.023 0.000 1.908 23 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 23 A C 2.184 179.805 177.584 0.061 0.000 1.181 23 A CA 1.879 53.940 52.037 0.039 0.000 0.627 23 A CB -0.621 18.411 19.000 0.054 0.000 0.818 23 A HN 0.465 nan 8.150 nan 0.000 0.445 24 E N -0.812 119.414 120.200 0.044 0.000 2.072 24 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 24 E C 2.176 178.830 176.600 0.090 0.000 0.985 24 E CA 0.763 57.196 56.400 0.055 0.000 0.801 24 E CB -0.384 29.331 29.700 0.025 0.000 0.750 24 E HN 0.605 nan 8.360 nan 0.000 0.452 25 G N 1.199 110.034 108.800 0.058 0.000 2.418 25 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G C 1.584 176.522 174.900 0.064 0.000 1.158 25 G CA 0.452 45.586 45.100 0.057 0.000 0.771 25 G HN 0.066 nan 8.290 nan 0.000 0.545 26 L N -0.574 120.662 121.223 0.021 0.000 2.056 26 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 26 L C 2.673 179.639 176.870 0.160 0.000 1.078 26 L CA 1.220 56.041 54.840 -0.031 0.000 0.749 26 L CB -0.549 41.342 42.059 -0.280 0.000 0.901 26 L HN 0.281 nan 8.230 nan 0.000 0.433 27 H N 0.479 119.586 119.070 0.062 0.000 2.352 27 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 27 H C 2.082 177.451 175.328 0.068 0.000 1.097 27 H CA 1.638 57.729 56.048 0.072 0.000 1.311 27 H CB 0.337 30.125 29.762 0.044 0.000 1.377 27 H HN 0.339 nan 8.280 nan 0.000 0.504 28 A N 0.927 123.854 122.820 0.178 0.000 2.070 28 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 28 A C 2.107 179.724 177.584 0.055 0.000 1.159 28 A CA 1.304 53.408 52.037 0.112 0.000 0.656 28 A CB -0.106 18.956 19.000 0.104 0.000 0.800 28 A HN 0.380 nan 8.150 nan 0.000 0.453 29 E N -1.483 118.770 120.200 0.089 0.000 2.481 29 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 29 E C 1.289 177.887 176.600 -0.003 0.000 1.047 29 E CA 0.768 57.220 56.400 0.086 0.000 0.867 29 E CB 0.117 29.937 29.700 0.200 0.000 0.858 29 E HN 0.776 nan 8.360 nan 0.000 0.513 30 G N 0.287 109.047 108.800 -0.067 0.000 2.229 30 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.189 30 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.189 30 G C -0.094 174.643 174.900 -0.270 0.000 1.000 30 G CA -0.425 44.553 45.100 -0.203 0.000 0.663 30 G HN 0.165 nan 8.290 nan 0.000 0.493 31 Y N 1.480 121.644 120.300 -0.226 0.000 2.379 31 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 31 Y C 1.019 176.731 175.900 -0.313 0.000 1.238 31 Y CA 0.493 58.453 58.100 -0.234 0.000 1.405 31 Y CB 0.955 39.331 38.460 -0.140 0.000 1.310 31 Y HN 0.428 nan 8.280 nan 0.000 0.569 32 A N 2.523 125.180 122.820 -0.272 0.000 2.309 32 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 32 A C -1.035 176.330 177.584 -0.365 0.000 1.165 32 A CA -0.567 51.150 52.037 -0.532 0.000 0.821 32 A CB 0.379 18.567 19.000 -1.354 0.000 1.102 32 A HN 0.514 nan 8.150 nan 0.000 0.500 33 V N 1.567 121.429 119.914 -0.086 0.000 2.604 33 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 33 V C -0.238 176.049 176.094 0.322 0.000 1.043 33 V CA -0.718 61.647 62.300 0.110 0.000 0.888 33 V CB 1.502 33.416 31.823 0.153 0.000 0.995 33 V HN 1.033 nan 8.190 nan 0.000 0.429 34 C N 7.187 126.689 119.300 0.337 0.000 2.246 34 C HA 0.602 5.062 4.460 -0.000 0.000 0.329 34 C C 0.045 175.177 174.990 0.236 0.000 1.221 34 C CA -0.647 58.578 59.018 0.346 0.000 1.697 34 C CB -1.356 26.591 27.740 0.344 0.000 2.312 34 C HN 0.800 nan 8.230 nan 0.000 0.509 35 L N 8.123 129.474 121.223 0.214 0.000 2.268 35 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 35 L C 0.832 177.852 176.870 0.250 0.000 1.064 35 L CA -0.065 54.898 54.840 0.205 0.000 0.824 35 L CB -0.107 42.050 42.059 0.165 0.000 1.202 35 L HN 0.730 nan 8.230 nan 0.000 0.433 36 H N 4.774 123.934 119.070 0.150 0.000 2.505 36 H HA 0.393 4.949 4.556 0.000 0.000 0.351 36 H C -1.362 174.082 175.328 0.193 0.000 1.151 36 H CA -0.287 55.828 56.048 0.111 0.000 1.339 36 H CB 1.488 31.283 29.762 0.055 0.000 1.483 36 H HN 0.554 nan 8.280 nan 0.000 0.558 37 Y N 1.366 121.126 120.300 -0.900 0.000 2.638 37 Y HA 0.266 4.816 4.550 -0.000 0.000 0.335 37 Y C 0.068 175.670 175.900 -0.496 0.000 1.155 37 Y CA -0.908 56.882 58.100 -0.516 0.000 1.046 37 Y CB 1.017 39.377 38.460 -0.168 0.000 1.303 37 Y HN 0.736 nan 8.280 nan 0.000 0.460 38 H N 0.715 119.724 119.070 -0.103 0.000 2.311 38 H HA 0.437 4.993 4.556 -0.000 0.000 0.289 38 H C 0.824 176.241 175.328 0.147 0.000 1.022 38 H CA 0.139 56.158 56.048 -0.049 0.000 1.416 38 H CB 0.711 30.521 29.762 0.080 0.000 1.480 38 H HN 0.769 nan 8.280 nan 0.000 0.609 39 R N 0.121 120.644 120.500 0.038 0.000 2.344 39 R HA 0.210 4.550 4.340 -0.000 0.000 0.209 39 R C 0.498 176.828 176.300 0.051 0.000 0.886 39 R CA 0.111 56.188 56.100 -0.039 0.000 1.040 39 R CB 0.816 31.015 30.300 -0.170 0.000 1.114 39 R HN 0.008 nan 8.270 nan 0.000 0.547 40 S N 1.650 117.404 115.700 0.090 0.000 3.811 40 S HA 0.167 4.637 4.470 -0.000 0.000 0.205 40 S C 1.132 175.554 174.600 -0.298 0.000 1.445 40 S CA -0.163 58.011 58.200 -0.042 0.000 1.097 40 S CB 0.659 63.860 63.200 0.002 0.000 1.350 40 S HN 0.336 nan 8.310 nan 0.000 0.471 41 A N 2.244 124.828 122.820 -0.394 0.000 1.883 41 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 41 A C 2.371 179.672 177.584 -0.471 0.000 1.186 41 A CA 1.774 53.347 52.037 -0.773 0.000 0.624 41 A CB -1.049 17.756 19.000 -0.324 0.000 0.822 41 A HN 0.685 nan 8.150 nan 0.000 0.444 42 A N -0.367 122.305 122.820 -0.247 0.000 1.883 42 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 42 A C 1.904 179.395 177.584 -0.155 0.000 1.186 42 A CA 2.035 53.974 52.037 -0.164 0.000 0.624 42 A CB -0.534 18.407 19.000 -0.100 0.000 0.822 42 A HN 0.555 nan 8.150 nan 0.000 0.444 43 E N -0.008 120.103 120.200 -0.148 0.000 2.072 43 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 43 E C 2.258 178.784 176.600 -0.123 0.000 0.982 43 E CA 1.155 57.492 56.400 -0.105 0.000 0.803 43 E CB -0.449 29.211 29.700 -0.067 0.000 0.755 43 E HN 0.567 nan 8.360 nan 0.000 0.453 44 A N 1.578 124.276 122.820 -0.204 0.000 1.883 44 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 44 A C 1.850 179.347 177.584 -0.144 0.000 1.186 44 A CA 1.810 53.739 52.037 -0.181 0.000 0.624 44 A CB -0.600 18.191 19.000 -0.350 0.000 0.822 44 A HN 0.160 nan 8.150 nan 0.000 0.444 45 N N 0.239 118.820 118.700 -0.199 0.000 2.244 45 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 45 N C 1.810 177.276 175.510 -0.074 0.000 1.016 45 N CA 1.363 54.343 53.050 -0.117 0.000 0.866 45 N CB -0.480 37.932 38.487 -0.124 0.000 0.980 45 N HN 0.504 nan 8.380 nan 0.000 0.430 46 A N 1.043 123.816 122.820 -0.078 0.000 1.897 46 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 46 A C 2.195 179.751 177.584 -0.045 0.000 1.181 46 A CA 0.711 52.716 52.037 -0.054 0.000 0.620 46 A CB -0.573 18.395 19.000 -0.052 0.000 0.821 46 A HN 0.200 nan 8.150 nan 0.000 0.443 47 L N -0.030 121.164 121.223 -0.047 0.000 2.017 47 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 47 L C 2.545 179.389 176.870 -0.043 0.000 1.073 47 L CA 2.686 57.501 54.840 -0.041 0.000 0.745 47 L CB -1.052 40.990 42.059 -0.027 0.000 0.894 47 L HN 0.335 nan 8.230 nan 0.000 0.432 48 S N -0.804 114.882 115.700 -0.024 0.000 2.370 48 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 48 S C 2.149 176.746 174.600 -0.006 0.000 1.033 48 S CA 1.404 59.603 58.200 -0.001 0.000 1.011 48 S CB -0.536 62.674 63.200 0.016 0.000 0.852 48 S HN 0.689 nan 8.310 nan 0.000 0.457 49 A N 0.416 123.228 122.820 -0.015 0.000 1.877 49 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 49 A C 2.391 179.966 177.584 -0.014 0.000 1.186 49 A CA 2.324 54.356 52.037 -0.008 0.000 0.620 49 A CB -1.615 17.377 19.000 -0.013 0.000 0.822 49 A HN 0.585 nan 8.150 nan 0.000 0.443 50 T N 0.600 115.134 114.554 -0.034 0.000 2.684 50 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 50 T C 1.809 176.464 174.700 -0.075 0.000 1.036 50 T CA 1.627 63.700 62.100 -0.046 0.000 1.148 50 T CB -0.412 68.423 68.868 -0.055 0.000 0.863 50 T HN 0.385 nan 8.240 nan 0.000 0.436 51 L N 0.928 122.068 121.223 -0.139 0.000 2.093 51 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 51 L C 2.580 179.424 176.870 -0.042 0.000 1.085 51 L CA 0.899 55.559 54.840 -0.299 0.000 0.755 51 L CB -0.581 41.168 42.059 -0.517 0.000 0.904 51 L HN 0.210 nan 8.230 nan 0.000 0.435 52 N N 0.423 119.142 118.700 0.031 0.000 2.309 52 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 52 N C 1.823 177.380 175.510 0.079 0.000 1.018 52 N CA 1.344 54.453 53.050 0.099 0.000 0.876 52 N CB -0.001 38.542 38.487 0.094 0.000 0.972 52 N HN 0.294 nan 8.380 nan 0.000 0.434 53 A N 0.936 123.783 122.820 0.044 0.000 2.014 53 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 53 A C 2.230 179.846 177.584 0.053 0.000 1.163 53 A CA 0.807 52.868 52.037 0.040 0.000 0.652 53 A CB -0.129 18.883 19.000 0.020 0.000 0.808 53 A HN 0.192 nan 8.150 nan 0.000 0.449 54 R N -1.709 118.832 120.500 0.068 0.000 2.127 54 R HA 0.166 4.505 4.340 -0.000 0.000 0.217 54 R C 0.707 177.082 176.300 0.125 0.000 1.074 54 R CA 0.718 56.876 56.100 0.097 0.000 0.991 54 R CB 0.164 30.543 30.300 0.131 0.000 0.895 54 R HN 0.303 nan 8.270 nan 0.000 0.450 55 R N 0.647 121.245 120.500 0.163 0.000 2.605 55 R HA 0.251 4.591 4.340 -0.000 0.000 0.291 55 R C -2.849 173.543 176.300 0.154 0.000 1.226 55 R CA -1.975 54.210 56.100 0.141 0.000 0.981 55 R CB 1.679 32.058 30.300 0.131 0.000 1.215 55 R HN -0.158 nan 8.270 nan 0.000 0.428 56 P HA -0.067 nan 4.420 nan 0.000 0.263 56 P C -0.609 176.801 177.300 0.183 0.000 1.175 56 P CA 0.497 63.674 63.100 0.129 0.000 0.761 56 P CB 0.418 32.174 31.700 0.094 0.000 0.794 57 N N 1.516 120.355 118.700 0.232 0.000 2.714 57 N HA -0.191 4.549 4.740 -0.000 0.000 0.253 57 N C 0.002 175.817 175.510 0.509 0.000 1.024 57 N CA 1.174 54.450 53.050 0.376 0.000 0.726 57 N CB -1.384 37.316 38.487 0.355 0.000 0.908 57 N HN 0.352 nan 8.380 nan 0.000 0.542 58 S N -2.022 113.928 115.700 0.416 0.000 2.701 58 S HA 0.692 5.162 4.470 -0.000 0.000 0.242 58 S C 0.234 175.075 174.600 0.403 0.000 1.025 58 S CA 0.231 58.623 58.200 0.320 0.000 1.016 58 S CB 0.865 64.238 63.200 0.288 0.000 0.977 58 S HN 0.852 nan 8.310 nan 0.000 0.546 59 A N 1.393 124.526 122.820 0.522 0.000 2.566 59 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 59 A C -0.942 176.808 177.584 0.277 0.000 1.059 59 A CA -0.953 51.343 52.037 0.432 0.000 0.691 59 A CB 0.952 20.077 19.000 0.208 0.000 1.282 59 A HN 0.917 nan 8.150 nan 0.000 0.401 60 I N -1.335 119.356 120.570 0.202 0.000 3.191 60 I HA 0.943 5.113 4.170 -0.000 0.000 0.313 60 I C -0.342 175.811 176.117 0.060 0.000 1.193 60 I CA -0.756 60.517 61.300 -0.044 0.000 0.968 60 I CB 2.433 40.194 38.000 -0.399 0.000 1.262 60 I HN 0.739 nan 8.210 nan 0.000 0.456 61 T N 0.415 115.001 114.554 0.054 0.000 2.893 61 T HA 0.840 5.190 4.350 -0.000 0.000 0.291 61 T C -0.836 173.950 174.700 0.143 0.000 1.028 61 T CA -0.692 61.507 62.100 0.166 0.000 0.995 61 T CB 1.905 70.909 68.868 0.228 0.000 1.051 61 T HN 0.600 nan 8.240 nan 0.000 0.470 62 V N 2.271 122.251 119.914 0.111 0.000 2.808 62 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 62 V C -0.809 175.048 176.094 -0.396 0.000 1.099 62 V CA -0.895 61.376 62.300 -0.047 0.000 0.920 62 V CB 1.990 33.821 31.823 0.015 0.000 1.014 62 V HN 1.001 nan 8.190 nan 0.000 0.425 63 Q N 2.458 121.941 119.800 -0.528 0.000 2.245 63 Q HA 0.852 5.192 4.340 -0.000 0.000 0.256 63 Q C -0.769 175.044 176.000 -0.312 0.000 0.942 63 Q CA -0.329 54.967 55.803 -0.845 0.000 0.896 63 Q CB 1.979 30.289 28.738 -0.713 0.000 1.272 63 Q HN 1.095 nan 8.270 nan 0.000 0.442 64 A N 3.246 125.935 122.820 -0.218 0.000 2.573 64 A HA 0.288 4.608 4.320 -0.000 0.000 0.299 64 A C -1.690 175.933 177.584 0.064 0.000 1.060 64 A CA -0.750 51.304 52.037 0.028 0.000 0.736 64 A CB 1.206 20.285 19.000 0.131 0.000 1.280 64 A HN 0.668 nan 8.150 nan 0.000 0.401 65 D N 2.057 122.422 120.400 -0.058 0.000 2.295 65 D HA 0.436 5.076 4.640 -0.000 0.000 0.248 65 D C 0.389 176.604 176.300 -0.143 0.000 1.154 65 D CA -0.131 53.644 54.000 -0.376 0.000 0.857 65 D CB 0.820 41.508 40.800 -0.187 0.000 1.117 65 D HN 0.397 nan 8.370 nan 0.000 0.468 66 L N 2.539 123.682 121.223 -0.133 0.000 2.653 66 L HA 0.120 4.460 4.340 -0.000 0.000 0.231 66 L C 1.156 178.041 176.870 0.026 0.000 1.153 66 L CA -0.252 54.578 54.840 -0.016 0.000 0.933 66 L CB -0.086 41.961 42.059 -0.021 0.000 1.175 66 L HN 0.269 nan 8.230 nan 0.000 0.473 67 S N 0.574 116.273 115.700 -0.001 0.000 2.579 67 S HA -0.004 4.466 4.470 -0.000 0.000 0.275 67 S C 0.655 175.312 174.600 0.096 0.000 1.345 67 S CA -0.405 57.833 58.200 0.063 0.000 1.031 67 S CB 0.590 63.828 63.200 0.064 0.000 0.892 67 S HN 0.326 nan 8.310 nan 0.000 0.529 68 N N 2.688 121.464 118.700 0.127 0.000 3.254 68 N HA 0.226 4.966 4.740 -0.000 0.000 0.308 68 N C -0.548 175.030 175.510 0.115 0.000 1.281 68 N CA -0.165 52.971 53.050 0.144 0.000 1.212 68 N CB -0.684 37.894 38.487 0.151 0.000 1.478 68 N HN 0.521 nan 8.380 nan 0.000 0.548 69 V N -1.967 118.004 119.914 0.095 0.000 3.160 69 V HA 0.914 5.034 4.120 -0.000 0.000 0.310 69 V C -0.219 175.911 176.094 0.061 0.000 1.181 69 V CA -1.475 60.870 62.300 0.075 0.000 1.047 69 V CB 1.160 33.025 31.823 0.070 0.000 1.068 69 V HN 0.197 nan 8.190 nan 0.000 0.441 70 A N 1.538 124.387 122.820 0.048 0.000 2.331 70 A HA 0.830 5.150 4.320 -0.000 0.000 0.283 70 A C 0.429 178.034 177.584 0.034 0.000 1.142 70 A CA 0.282 52.340 52.037 0.035 0.000 0.812 70 A CB 0.322 19.340 19.000 0.029 0.000 1.074 70 A HN 1.715 nan 8.150 nan 0.000 0.497 71 T N -0.800 113.770 114.554 0.027 0.000 2.927 71 T HA 0.761 5.111 4.350 -0.000 0.000 0.286 71 T C 0.135 174.847 174.700 0.021 0.000 1.040 71 T CA -0.150 61.968 62.100 0.029 0.000 1.010 71 T CB 1.410 70.297 68.868 0.032 0.000 1.177 71 T HN 1.470 nan 8.240 nan 0.000 0.546 72 A N 2.386 125.219 122.820 0.022 0.000 2.401 72 A HA 0.626 4.946 4.320 -0.000 0.000 0.259 72 A C -1.302 176.289 177.584 0.010 0.000 1.103 72 A CA -1.165 50.882 52.037 0.016 0.000 0.789 72 A CB -0.897 18.114 19.000 0.018 0.000 1.035 72 A HN 0.856 nan 8.150 nan 0.000 0.491 82 P HA 0.421 nan 4.420 nan 0.000 0.271 82 P C -0.732 176.568 177.300 0.001 0.000 1.216 82 P CA -0.187 62.916 63.100 0.005 0.000 0.776 82 P CB 0.672 32.378 31.700 0.010 0.000 0.881 83 V N 2.759 122.672 119.914 -0.001 0.000 2.432 83 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 83 V C 0.938 177.028 176.094 -0.007 0.000 1.043 83 V CA -0.407 61.886 62.300 -0.012 0.000 0.925 83 V CB 0.747 32.560 31.823 -0.017 0.000 0.985 83 V HN 0.726 nan 8.190 nan 0.000 0.466 84 T N 2.321 116.866 114.554 -0.016 0.000 2.849 84 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 84 T C 1.001 175.687 174.700 -0.023 0.000 1.004 84 T CA -0.452 61.643 62.100 -0.009 0.000 1.021 84 T CB 1.090 69.950 68.868 -0.012 0.000 1.013 84 T HN 0.369 nan 8.240 nan 0.000 0.527 85 L N 0.749 121.980 121.223 0.014 0.000 2.083 85 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 85 L C 2.079 178.921 176.870 -0.046 0.000 1.083 85 L CA 1.644 56.515 54.840 0.052 0.000 0.752 85 L CB -1.450 40.731 42.059 0.204 0.000 0.899 85 L HN 0.790 nan 8.230 nan 0.000 0.433 86 F N 0.296 119.951 119.950 -0.492 0.000 2.095 86 F HA -0.236 4.291 4.527 0.000 0.000 0.298 86 F C 2.282 177.881 175.800 -0.336 0.000 1.104 86 F CA 2.261 59.777 58.000 -0.808 0.000 1.232 86 F CB -1.017 37.281 39.000 -1.169 0.000 0.987 86 F HN 0.104 nan 8.300 nan 0.000 0.475 87 T N 1.074 115.390 114.554 -0.397 0.000 2.746 87 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 87 T C 2.070 176.596 174.700 -0.290 0.000 1.039 87 T CA 1.626 63.489 62.100 -0.394 0.000 1.142 87 T CB -0.260 68.499 68.868 -0.182 0.000 0.866 87 T HN 0.276 nan 8.240 nan 0.000 0.444 88 R N 0.151 120.548 120.500 -0.171 0.000 2.120 88 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 88 R C 2.690 178.930 176.300 -0.100 0.000 1.123 88 R CA 1.193 57.233 56.100 -0.100 0.000 0.975 88 R CB -0.742 29.535 30.300 -0.038 0.000 0.866 88 R HN 0.404 nan 8.270 nan 0.000 0.446 89 C N 0.045 119.270 119.300 -0.126 0.000 2.466 89 C HA 0.041 4.501 4.460 -0.000 0.000 0.278 89 C C 2.942 177.846 174.990 -0.142 0.000 1.288 89 C CA 0.613 59.589 59.018 -0.071 0.000 1.722 89 C CB -0.821 26.954 27.740 0.057 0.000 2.017 89 C HN 0.565 nan 8.230 nan 0.000 0.488 90 A N 0.724 123.325 122.820 -0.365 0.000 1.972 90 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 90 A C 1.970 179.448 177.584 -0.176 0.000 1.169 90 A CA 1.654 53.475 52.037 -0.361 0.000 0.635 90 A CB -0.545 18.049 19.000 -0.678 0.000 0.810 90 A HN 0.734 nan 8.150 nan 0.000 0.446 91 E N -0.212 119.895 120.200 -0.155 0.000 2.208 91 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 91 E C 1.841 178.436 176.600 -0.008 0.000 0.988 91 E CA 0.689 57.045 56.400 -0.072 0.000 0.828 91 E CB -0.213 29.444 29.700 -0.072 0.000 0.763 91 E HN 0.633 nan 8.360 nan 0.000 0.478 92 L N 0.398 121.624 121.223 0.005 0.000 2.027 92 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 92 L C 2.444 179.379 176.870 0.108 0.000 1.074 92 L CA 0.798 55.674 54.840 0.060 0.000 0.745 92 L CB -0.420 41.676 42.059 0.061 0.000 0.898 92 L HN 0.060 nan 8.230 nan 0.000 0.433 93 V N 0.228 120.212 119.914 0.118 0.000 2.358 93 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 93 V C 2.778 179.028 176.094 0.260 0.000 1.047 93 V CA 1.666 64.094 62.300 0.213 0.000 1.035 93 V CB -0.834 31.120 31.823 0.218 0.000 0.658 93 V HN 0.458 nan 8.190 nan 0.000 0.452 94 A N 0.161 123.069 122.820 0.147 0.000 1.978 94 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 94 A C 2.428 180.109 177.584 0.162 0.000 1.170 94 A CA 2.026 54.150 52.037 0.146 0.000 0.636 94 A CB -0.732 18.288 19.000 0.034 0.000 0.810 94 A HN 0.583 nan 8.150 nan 0.000 0.448 95 A N -0.982 121.905 122.820 0.112 0.000 1.940 95 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 95 A C 2.276 179.919 177.584 0.098 0.000 1.176 95 A CA 1.774 53.855 52.037 0.074 0.000 0.631 95 A CB -1.223 17.802 19.000 0.042 0.000 0.814 95 A HN 0.626 nan 8.150 nan 0.000 0.446 96 C N -2.498 116.906 119.300 0.173 0.000 2.466 96 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 96 C C 2.462 177.534 174.990 0.138 0.000 1.288 96 C CA 0.776 59.920 59.018 0.210 0.000 1.722 96 C CB -1.618 26.241 27.740 0.198 0.000 2.017 96 C HN 0.708 nan 8.230 nan 0.000 0.488 97 Y N 1.247 121.627 120.300 0.134 0.000 2.220 97 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 97 Y C 2.814 178.756 175.900 0.070 0.000 1.129 97 Y CA 1.880 60.041 58.100 0.101 0.000 1.161 97 Y CB -0.946 37.546 38.460 0.055 0.000 0.997 97 Y HN 0.249 nan 8.280 nan 0.000 0.522 98 T N -1.629 113.036 114.554 0.185 0.000 2.746 98 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 98 T C 1.531 176.242 174.700 0.019 0.000 1.039 98 T CA 2.051 64.202 62.100 0.085 0.000 1.142 98 T CB -0.401 68.501 68.868 0.057 0.000 0.866 98 T HN 0.457 nan 8.240 nan 0.000 0.444 99 H N -1.286 117.702 119.070 -0.136 0.000 2.384 99 H HA 0.057 4.613 4.556 -0.000 0.000 0.300 99 H C 1.309 176.438 175.328 -0.332 0.000 1.057 99 H CA 1.167 57.004 56.048 -0.352 0.000 1.370 99 H CB 0.194 29.529 29.762 -0.711 0.000 1.417 99 H HN 0.317 nan 8.280 nan 0.000 0.527 100 W N -0.716 120.633 121.300 0.083 0.000 2.871 100 W HA 0.390 5.050 4.660 -0.000 0.000 0.340 100 W C 0.998 177.487 176.519 -0.050 0.000 1.058 100 W CA 0.723 58.070 57.345 0.004 0.000 1.633 100 W CB 0.237 29.726 29.460 0.049 0.000 1.067 100 W HN 0.454 nan 8.180 nan 0.000 0.554 101 G N 2.515 111.398 108.800 0.137 0.000 2.143 101 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 101 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 101 G C 0.227 175.095 174.900 -0.053 0.000 0.991 101 G CA 0.689 45.845 45.100 0.092 0.000 0.689 101 G HN 0.365 nan 8.290 nan 0.000 0.522 102 R N -2.704 117.578 120.500 -0.362 0.000 2.774 102 R HA 0.647 4.987 4.340 -0.000 0.000 0.279 102 R C -1.548 174.315 176.300 -0.728 0.000 1.022 102 R CA -0.459 55.252 56.100 -0.648 0.000 0.855 102 R CB 0.749 30.939 30.300 -0.184 0.000 1.279 102 R HN 0.823 nan 8.270 nan 0.000 0.485 103 C N 1.807 120.778 119.300 -0.549 0.000 3.102 103 C HA 0.345 4.805 4.460 -0.000 0.000 0.363 103 C C -0.083 174.947 174.990 0.066 0.000 1.048 103 C CA -0.440 58.477 59.018 -0.169 0.000 1.330 103 C CB 0.567 28.235 27.740 -0.120 0.000 1.771 103 C HN 0.936 nan 8.230 nan 0.000 0.526 104 D N 1.893 122.416 120.400 0.205 0.000 2.277 104 D HA 0.103 4.743 4.640 -0.000 0.000 0.209 104 D C 0.412 177.062 176.300 0.583 0.000 0.970 104 D CA 1.026 55.221 54.000 0.325 0.000 0.874 104 D CB 0.848 41.709 40.800 0.103 0.000 0.982 104 D HN 0.383 nan 8.370 nan 0.000 0.504 105 V N 1.566 121.765 119.914 0.474 0.000 2.709 105 V HA 0.332 4.452 4.120 -0.000 0.000 0.308 105 V C -1.062 175.166 176.094 0.223 0.000 1.062 105 V CA -0.909 61.555 62.300 0.275 0.000 0.901 105 V CB 2.885 34.717 31.823 0.014 0.000 1.003 105 V HN -0.042 nan 8.190 nan 0.000 0.425 106 L N 5.996 127.210 121.223 -0.015 0.000 2.376 106 L HA 0.772 5.112 4.340 -0.000 0.000 0.275 106 L C -0.975 175.834 176.870 -0.100 0.000 0.987 106 L CA -0.124 54.675 54.840 -0.067 0.000 0.828 106 L CB 1.933 43.819 42.059 -0.289 0.000 1.249 106 L HN 0.406 nan 8.230 nan 0.000 0.409 107 V N 5.254 125.140 119.914 -0.046 0.000 2.326 107 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 107 V C -0.159 175.916 176.094 -0.032 0.000 1.015 107 V CA -0.675 61.596 62.300 -0.048 0.000 0.823 107 V CB 1.161 32.962 31.823 -0.037 0.000 1.009 107 V HN 0.720 nan 8.190 nan 0.000 0.436 108 N N 3.996 122.670 118.700 -0.043 0.000 2.605 108 N HA 0.077 4.817 4.740 -0.000 0.000 0.258 108 N C 0.776 176.278 175.510 -0.013 0.000 1.156 108 N CA 0.164 53.195 53.050 -0.032 0.000 1.008 108 N CB 0.696 39.161 38.487 -0.036 0.000 1.354 108 N HN 0.763 nan 8.380 nan 0.000 0.509 109 N N 1.235 119.937 118.700 0.004 0.000 2.463 109 N HA 0.057 4.797 4.740 -0.000 0.000 0.183 109 N C 0.256 175.795 175.510 0.050 0.000 1.064 109 N CA -0.175 52.891 53.050 0.026 0.000 0.879 109 N CB 0.282 38.791 38.487 0.036 0.000 1.148 109 N HN 0.375 nan 8.380 nan 0.000 0.451 110 A N 0.300 123.154 122.820 0.057 0.000 2.565 110 A HA 0.396 4.716 4.320 -0.000 0.000 0.237 110 A C 0.057 177.695 177.584 0.090 0.000 1.053 110 A CA 0.547 52.643 52.037 0.099 0.000 0.755 110 A CB -0.153 18.904 19.000 0.095 0.000 0.980 110 A HN 0.351 nan 8.150 nan 0.000 0.506 111 S N 1.285 117.061 115.700 0.126 0.000 2.582 111 S HA 0.510 4.980 4.470 -0.000 0.000 0.287 111 S C -0.494 174.215 174.600 0.181 0.000 1.146 111 S CA -0.049 58.234 58.200 0.139 0.000 0.941 111 S CB 0.512 63.794 63.200 0.138 0.000 1.115 111 S HN 1.848 nan 8.310 nan 0.000 0.458 112 S N 3.357 119.162 115.700 0.175 0.000 2.616 112 S HA 0.840 5.310 4.470 -0.000 0.000 0.277 112 S C -0.761 173.937 174.600 0.162 0.000 1.234 112 S CA -0.614 57.696 58.200 0.184 0.000 1.028 112 S CB 1.045 64.350 63.200 0.176 0.000 0.988 112 S HN 1.187 nan 8.310 nan 0.000 0.522 113 F N 3.044 122.941 119.950 -0.087 0.000 2.915 113 F HA 0.583 5.110 4.527 -0.000 0.000 0.350 113 F C -1.847 173.932 175.800 -0.035 0.000 1.248 113 F CA -0.774 57.104 58.000 -0.204 0.000 1.084 113 F CB 0.801 39.661 39.000 -0.233 0.000 1.391 113 F HN 0.811 nan 8.300 nan 0.000 0.548 114 Y N 3.236 123.322 120.300 -0.357 0.000 2.662 114 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 114 Y C -3.275 172.168 175.900 -0.761 0.000 1.185 114 Y CA -3.339 54.466 58.100 -0.491 0.000 1.074 114 Y CB 0.218 38.538 38.460 -0.234 0.000 1.330 114 Y HN 0.274 nan 8.280 nan 0.000 0.458 115 P HA 0.188 nan 4.420 nan 0.000 0.266 115 P C -0.172 176.947 177.300 -0.302 0.000 1.195 115 P CA 0.198 62.777 63.100 -0.868 0.000 0.768 115 P CB 0.539 31.852 31.700 -0.646 0.000 0.838 116 T N -0.497 113.902 114.554 -0.259 0.000 3.583 116 T HA 0.384 4.734 4.350 -0.000 0.000 0.266 116 T C -2.761 171.894 174.700 -0.075 0.000 1.296 116 T CA -2.152 59.892 62.100 -0.092 0.000 1.668 116 T CB -0.452 68.390 68.868 -0.044 0.000 0.832 116 T HN 0.081 nan 8.240 nan 0.000 0.649 117 P HA 0.167 nan 4.420 nan 0.000 0.265 117 P C 0.794 178.084 177.300 -0.016 0.000 1.187 117 P CA -0.351 62.721 63.100 -0.047 0.000 0.766 117 P CB 0.749 32.419 31.700 -0.049 0.000 0.820 118 L N 1.314 122.536 121.223 -0.001 0.000 2.375 118 L HA 0.116 4.456 4.340 -0.000 0.000 0.215 118 L C 0.645 177.518 176.870 0.005 0.000 1.108 118 L CA 0.704 55.549 54.840 0.008 0.000 0.830 118 L CB -0.229 41.840 42.059 0.016 0.000 0.959 118 L HN 0.317 nan 8.230 nan 0.000 0.457 119 L N -1.291 119.933 121.223 0.002 0.000 2.388 119 L HA 0.454 4.794 4.340 -0.000 0.000 0.264 119 L C -0.215 176.652 176.870 -0.004 0.000 0.998 119 L CA -0.933 53.907 54.840 0.001 0.000 0.817 119 L CB 1.950 44.012 42.059 0.005 0.000 1.338 119 L HN -0.159 nan 8.230 nan 0.000 0.414 134 E N -0.155 120.055 120.200 0.017 0.000 2.406 134 E HA 0.253 4.603 4.350 -0.000 0.000 0.204 134 E C 0.935 177.549 176.600 0.024 0.000 0.820 134 E CA 0.969 57.380 56.400 0.019 0.000 1.136 134 E CB 0.450 30.156 29.700 0.011 0.000 1.129 134 E HN 0.099 nan 8.360 nan 0.000 0.530 135 A N 1.394 124.223 122.820 0.015 0.000 2.132 135 A HA 0.125 4.445 4.320 -0.000 0.000 0.213 135 A C 2.094 179.700 177.584 0.036 0.000 1.154 135 A CA 0.657 52.701 52.037 0.011 0.000 0.753 135 A CB -0.416 18.573 19.000 -0.019 0.000 0.826 135 A HN 0.346 nan 8.150 nan 0.000 0.469 136 M N -0.745 118.878 119.600 0.038 0.000 2.447 136 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 136 M C 1.301 177.645 176.300 0.073 0.000 1.095 136 M CA 1.323 56.655 55.300 0.054 0.000 1.125 136 M CB 0.001 32.624 32.600 0.038 0.000 1.389 136 M HN 0.455 nan 8.290 nan 0.000 0.459 137 E N -0.574 119.665 120.200 0.065 0.000 2.216 137 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 137 E C 1.868 178.523 176.600 0.091 0.000 0.973 137 E CA 1.481 57.925 56.400 0.073 0.000 0.851 137 E CB -0.004 29.728 29.700 0.053 0.000 0.804 137 E HN 0.623 nan 8.360 nan 0.000 0.477 138 T N -0.302 114.303 114.554 0.086 0.000 2.904 138 T HA 0.055 4.405 4.350 -0.000 0.000 0.267 138 T C 2.169 176.961 174.700 0.155 0.000 1.059 138 T CA 0.846 63.008 62.100 0.104 0.000 1.137 138 T CB -0.072 68.845 68.868 0.082 0.000 0.879 138 T HN 0.102 nan 8.240 nan 0.000 0.467 139 A N 1.914 124.836 122.820 0.170 0.000 1.877 139 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 139 A C 2.630 180.332 177.584 0.197 0.000 1.186 139 A CA 2.155 54.353 52.037 0.268 0.000 0.620 139 A CB -1.559 17.607 19.000 0.276 0.000 0.822 139 A HN 0.526 nan 8.150 nan 0.000 0.443 140 T N 0.372 115.032 114.554 0.176 0.000 2.684 140 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 140 T C 2.220 177.078 174.700 0.262 0.000 1.036 140 T CA 1.840 64.082 62.100 0.236 0.000 1.148 140 T CB -0.503 68.491 68.868 0.210 0.000 0.863 140 T HN 0.606 nan 8.240 nan 0.000 0.436 141 A N 1.232 124.165 122.820 0.188 0.000 1.930 141 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 141 A C 2.107 179.793 177.584 0.170 0.000 1.175 141 A CA 2.032 54.170 52.037 0.169 0.000 0.627 141 A CB -0.688 18.387 19.000 0.125 0.000 0.815 141 A HN 0.521 nan 8.150 nan 0.000 0.443 142 D N -0.310 120.191 120.400 0.169 0.000 2.091 142 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 142 D C 1.879 178.246 176.300 0.113 0.000 0.980 142 D CA 1.135 55.233 54.000 0.164 0.000 0.831 142 D CB -0.201 40.744 40.800 0.242 0.000 0.987 142 D HN 0.367 nan 8.370 nan 0.000 0.460 143 L N -0.720 120.530 121.223 0.045 0.000 2.027 143 L HA -0.099 4.241 4.340 -0.000 0.000 0.206 143 L C 2.300 179.111 176.870 -0.098 0.000 1.074 143 L CA 0.761 55.540 54.840 -0.102 0.000 0.745 143 L CB -0.421 41.483 42.059 -0.260 0.000 0.898 143 L HN 0.067 nan 8.230 nan 0.000 0.433 144 F N 0.116 120.073 119.950 0.012 0.000 2.259 144 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 144 F C 2.379 178.180 175.800 0.002 0.000 1.088 144 F CA 1.150 59.146 58.000 -0.007 0.000 1.358 144 F CB -1.030 37.963 39.000 -0.012 0.000 1.040 144 F HN -0.016 nan 8.300 nan 0.000 0.505 145 G N -0.405 108.525 108.800 0.216 0.000 2.453 145 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 145 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 145 G C 1.842 176.807 174.900 0.109 0.000 1.201 145 G CA 1.273 46.465 45.100 0.154 0.000 0.784 145 G HN 0.421 nan 8.290 nan 0.000 0.545 146 S N 0.905 116.656 115.700 0.086 0.000 2.368 146 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 146 S C 2.024 176.653 174.600 0.049 0.000 1.030 146 S CA 1.485 59.723 58.200 0.063 0.000 0.999 146 S CB -0.422 62.825 63.200 0.079 0.000 0.844 146 S HN 0.376 nan 8.310 nan 0.000 0.459 147 N N 1.510 120.232 118.700 0.038 0.000 2.416 147 N HA 0.242 4.982 4.740 -0.000 0.000 0.177 147 N C 1.435 176.948 175.510 0.005 0.000 1.036 147 N CA 1.179 54.229 53.050 0.000 0.000 0.901 147 N CB 0.062 38.503 38.487 -0.076 0.000 0.976 147 N HN 0.657 nan 8.380 nan 0.000 0.444 148 A N 0.006 122.859 122.820 0.054 0.000 1.773 148 A HA 0.212 4.532 4.320 -0.000 0.000 0.210 148 A C 1.713 179.317 177.584 0.032 0.000 1.775 148 A CA -0.154 51.918 52.037 0.059 0.000 1.157 148 A CB 0.086 19.167 19.000 0.134 0.000 1.119 148 A HN -0.051 nan 8.150 nan 0.000 0.501 149 I N 1.237 121.828 120.570 0.034 0.000 2.202 149 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 149 I C 2.885 178.994 176.117 -0.012 0.000 1.091 149 I CA 1.768 63.027 61.300 -0.068 0.000 1.368 149 I CB -1.684 36.303 38.000 -0.021 0.000 1.058 149 I HN 0.345 nan 8.210 nan 0.000 0.410 150 A N 1.671 124.557 122.820 0.110 0.000 1.877 150 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 150 A C 0.261 177.917 177.584 0.119 0.000 1.186 150 A CA 1.623 53.766 52.037 0.176 0.000 0.620 150 A CB -1.994 17.069 19.000 0.105 0.000 0.822 150 A HN 0.269 nan 8.150 nan 0.000 0.443 151 P HA -0.206 nan 4.420 nan 0.000 0.216 151 P C 1.478 178.806 177.300 0.046 0.000 1.153 151 P CA 1.433 64.554 63.100 0.034 0.000 0.858 151 P CB -0.196 31.514 31.700 0.018 0.000 0.789 152 Y N -0.641 119.598 120.300 -0.101 0.000 2.097 152 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 152 Y C 2.002 177.880 175.900 -0.036 0.000 1.152 152 Y CA 1.642 59.651 58.100 -0.153 0.000 1.136 152 Y CB -1.084 37.166 38.460 -0.349 0.000 0.975 152 Y HN -0.183 nan 8.280 nan 0.000 0.498 153 F N -0.106 119.903 119.950 0.099 0.000 2.186 153 F HA -0.164 4.363 4.527 0.000 0.000 0.299 153 F C 2.214 178.057 175.800 0.071 0.000 1.090 153 F CA 1.118 59.190 58.000 0.119 0.000 1.307 153 F CB -1.068 38.155 39.000 0.371 0.000 1.019 153 F HN 0.082 nan 8.300 nan 0.000 0.489 154 L N -0.614 120.735 121.223 0.209 0.000 2.056 154 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 154 L C 2.422 179.360 176.870 0.113 0.000 1.078 154 L CA 1.174 56.094 54.840 0.132 0.000 0.749 154 L CB -0.602 41.502 42.059 0.075 0.000 0.901 154 L HN 0.085 nan 8.230 nan 0.000 0.433 155 I N -0.200 120.380 120.570 0.017 0.000 2.252 155 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 155 I C 2.679 178.816 176.117 0.034 0.000 1.102 155 I CA 1.277 62.562 61.300 -0.025 0.000 1.385 155 I CB -0.244 37.698 38.000 -0.097 0.000 1.064 155 I HN 0.263 nan 8.210 nan 0.000 0.414 156 K N 1.304 121.670 120.400 -0.057 0.000 2.057 156 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 156 K C 2.187 178.880 176.600 0.155 0.000 1.049 156 K CA 1.545 57.820 56.287 -0.020 0.000 0.931 156 K CB -0.083 32.335 32.500 -0.136 0.000 0.714 156 K HN 0.276 nan 8.250 nan 0.000 0.440 157 A N 0.574 123.516 122.820 0.204 0.000 1.898 157 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 157 A C 1.989 179.699 177.584 0.211 0.000 1.181 157 A CA 1.217 53.355 52.037 0.168 0.000 0.620 157 A CB -0.796 18.246 19.000 0.070 0.000 0.819 157 A HN 0.515 nan 8.150 nan 0.000 0.442 158 F N 1.184 121.181 119.950 0.078 0.000 2.126 158 F HA -0.116 4.411 4.527 0.000 0.000 0.299 158 F C 2.470 178.290 175.800 0.034 0.000 1.096 158 F CA 1.270 59.326 58.000 0.094 0.000 1.255 158 F CB -0.470 38.578 39.000 0.081 0.000 0.997 158 F HN 0.244 nan 8.300 nan 0.000 0.479 159 A N -0.236 122.789 122.820 0.342 0.000 1.873 159 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 159 A C 2.408 180.016 177.584 0.041 0.000 1.186 159 A CA 1.721 53.856 52.037 0.163 0.000 0.616 159 A CB -1.546 17.531 19.000 0.128 0.000 0.823 159 A HN 0.690 nan 8.150 nan 0.000 0.442 160 H N -0.027 119.038 119.070 -0.008 0.000 2.352 160 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 160 H C 2.025 177.280 175.328 -0.122 0.000 1.097 160 H CA 1.897 57.919 56.048 -0.043 0.000 1.311 160 H CB -0.066 29.693 29.762 -0.005 0.000 1.377 160 H HN 0.245 nan 8.280 nan 0.000 0.504 161 R N 0.369 120.795 120.500 -0.122 0.000 2.096 161 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 161 R C 2.684 178.789 176.300 -0.325 0.000 1.127 161 R CA 0.930 56.813 56.100 -0.362 0.000 0.968 161 R CB -0.999 28.931 30.300 -0.617 0.000 0.861 161 R HN 0.282 nan 8.270 nan 0.000 0.440 162 V N 1.113 120.853 119.914 -0.291 0.000 2.379 162 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 162 V C 2.504 178.476 176.094 -0.203 0.000 1.044 162 V CA 1.682 63.802 62.300 -0.300 0.000 1.036 162 V CB -0.837 30.644 31.823 -0.569 0.000 0.664 162 V HN 0.294 nan 8.190 nan 0.000 0.453 163 A N 0.607 123.307 122.820 -0.200 0.000 1.933 163 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 163 A C 2.258 179.733 177.584 -0.181 0.000 1.175 163 A CA 1.859 53.801 52.037 -0.158 0.000 0.628 163 A CB -1.032 17.884 19.000 -0.141 0.000 0.814 163 A HN 0.562 nan 8.150 nan 0.000 0.444 164 G N -1.343 107.284 108.800 -0.289 0.000 2.848 164 G HA2 0.249 4.209 3.960 -0.000 0.000 0.208 164 G HA3 0.249 4.209 3.960 -0.000 0.000 0.208 164 G C 0.434 175.248 174.900 -0.143 0.000 1.152 164 G CA 0.791 45.733 45.100 -0.264 0.000 0.789 164 G HN 0.380 nan 8.290 nan 0.000 0.531 165 T N 2.507 117.005 114.554 -0.093 0.000 2.767 165 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 165 T C -2.495 172.232 174.700 0.045 0.000 0.963 165 T CA -1.041 61.062 62.100 0.005 0.000 1.019 165 T CB 2.009 70.920 68.868 0.072 0.000 0.923 165 T HN -0.120 nan 8.240 nan 0.000 0.468 166 P HA 0.103 nan 4.420 nan 0.000 0.264 166 P C 0.613 177.956 177.300 0.072 0.000 1.183 166 P CA -0.078 63.077 63.100 0.093 0.000 0.763 166 P CB 0.407 32.221 31.700 0.189 0.000 0.807 167 A N 5.145 127.981 122.820 0.026 0.000 1.940 167 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 167 A C 1.830 179.406 177.584 -0.014 0.000 1.190 167 A CA 1.698 53.746 52.037 0.018 0.000 0.647 167 A CB -0.867 18.136 19.000 0.004 0.000 0.821 167 A HN 0.440 nan 8.150 nan 0.000 0.457 168 K N -0.618 119.721 120.400 -0.102 0.000 2.283 168 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 168 K C 1.113 177.547 176.600 -0.277 0.000 1.048 168 K CA 1.078 57.231 56.287 -0.222 0.000 0.948 168 K CB -0.360 31.926 32.500 -0.357 0.000 0.742 168 K HN 0.720 nan 8.250 nan 0.000 0.458 169 H N -0.013 119.077 119.070 0.034 0.000 2.586 169 H HA 0.181 4.737 4.556 -0.000 0.000 0.273 169 H C 0.193 175.561 175.328 0.066 0.000 0.997 169 H CA -0.137 55.935 56.048 0.040 0.000 1.177 169 H CB 0.519 30.306 29.762 0.041 0.000 1.471 169 H HN 0.011 nan 8.280 nan 0.000 0.538 170 R N 0.619 121.221 120.500 0.169 0.000 2.539 170 R HA 0.272 4.612 4.340 -0.000 0.000 0.275 170 R C 0.917 177.283 176.300 0.110 0.000 1.077 170 R CA -0.143 56.092 56.100 0.225 0.000 1.097 170 R CB 0.746 31.207 30.300 0.269 0.000 1.018 170 R HN 0.152 nan 8.270 nan 0.000 0.483 171 G N -0.346 108.447 108.800 -0.011 0.000 2.667 171 G HA2 0.034 3.994 3.960 -0.000 0.000 0.250 171 G HA3 0.034 3.994 3.960 -0.000 0.000 0.250 171 G C 0.663 175.378 174.900 -0.309 0.000 1.212 171 G CA -0.286 44.617 45.100 -0.327 0.000 0.874 171 G HN 0.687 nan 8.290 nan 0.000 0.561 172 T N -2.738 111.662 114.554 -0.256 0.000 3.092 172 T HA 0.208 4.558 4.350 -0.000 0.000 0.258 172 T C 0.550 175.170 174.700 -0.134 0.000 1.031 172 T CA -0.241 61.777 62.100 -0.137 0.000 0.925 172 T CB 0.077 68.895 68.868 -0.083 0.000 1.036 172 T HN 0.417 nan 8.240 nan 0.000 0.544 173 N N 0.579 119.131 118.700 -0.247 0.000 2.732 173 N HA 0.211 4.951 4.740 -0.000 0.000 0.235 173 N C -1.898 173.564 175.510 -0.079 0.000 1.466 173 N CA -0.550 52.435 53.050 -0.109 0.000 0.751 173 N CB 0.034 38.478 38.487 -0.072 0.000 1.317 173 N HN 0.208 nan 8.380 nan 0.000 0.525 174 Y N 0.529 120.904 120.300 0.125 0.000 2.319 174 Y HA 0.490 5.040 4.550 -0.000 0.000 0.328 174 Y C 0.898 176.887 175.900 0.148 0.000 1.133 174 Y CA -0.087 58.143 58.100 0.218 0.000 1.265 174 Y CB 1.417 40.045 38.460 0.280 0.000 1.218 174 Y HN 0.260 nan 8.280 nan 0.000 0.508 175 S N 4.340 120.217 115.700 0.295 0.000 2.566 175 S HA 0.662 5.132 4.470 -0.000 0.000 0.273 175 S C -1.398 173.167 174.600 -0.059 0.000 1.157 175 S CA -0.657 57.594 58.200 0.084 0.000 0.938 175 S CB 0.379 63.604 63.200 0.043 0.000 1.087 175 S HN 0.545 nan 8.310 nan 0.000 0.474 176 I N 4.995 125.477 120.570 -0.147 0.000 2.406 176 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 176 I C -0.812 175.226 176.117 -0.131 0.000 0.999 176 I CA -0.890 60.268 61.300 -0.236 0.000 1.124 176 I CB 1.662 39.457 38.000 -0.342 0.000 1.289 176 I HN 0.502 nan 8.210 nan 0.000 0.441 177 I N 5.602 126.106 120.570 -0.111 0.000 2.389 177 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 177 I C -0.475 175.605 176.117 -0.062 0.000 0.999 177 I CA -0.674 60.584 61.300 -0.070 0.000 1.129 177 I CB 1.433 39.401 38.000 -0.054 0.000 1.288 177 I HN 0.497 nan 8.210 nan 0.000 0.444 178 N N 6.834 125.505 118.700 -0.048 0.000 2.419 178 N HA 0.375 5.115 4.740 -0.000 0.000 0.277 178 N C -0.398 175.097 175.510 -0.025 0.000 1.006 178 N CA -0.650 52.377 53.050 -0.038 0.000 0.923 178 N CB 1.827 40.292 38.487 -0.037 0.000 1.140 178 N HN 0.339 nan 8.380 nan 0.000 0.488 179 M N 2.795 122.384 119.600 -0.018 0.000 2.193 179 M HA 0.151 4.631 4.480 -0.000 0.000 0.342 179 M C 0.629 176.920 176.300 -0.015 0.000 1.413 179 M CA -0.439 54.855 55.300 -0.010 0.000 1.191 179 M CB -0.310 32.290 32.600 0.000 0.000 1.633 179 M HN 0.309 nan 8.290 nan 0.000 0.458 180 V N 0.053 119.956 119.914 -0.018 0.000 4.251 180 V HA 0.703 4.823 4.120 -0.000 0.000 0.277 180 V C -0.227 175.857 176.094 -0.018 0.000 1.292 180 V CA -0.636 61.645 62.300 -0.032 0.000 0.841 180 V CB 1.298 33.100 31.823 -0.035 0.000 1.273 180 V HN 0.669 nan 8.190 nan 0.000 0.441 181 D N -1.372 119.016 120.400 -0.021 0.000 2.736 181 D HA 0.600 5.240 4.640 -0.000 0.000 0.243 181 D C 0.489 176.789 176.300 0.001 0.000 1.304 181 D CA 0.083 54.086 54.000 0.005 0.000 0.934 181 D CB 1.917 42.743 40.800 0.044 0.000 1.382 181 D HN 0.816 nan 8.370 nan 0.000 0.571 182 A N 3.937 126.762 122.820 0.008 0.000 2.070 182 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 182 A C 1.607 179.182 177.584 -0.015 0.000 1.159 182 A CA 1.088 53.126 52.037 0.002 0.000 0.656 182 A CB -0.180 18.832 19.000 0.019 0.000 0.800 182 A HN 0.585 nan 8.150 nan 0.000 0.453 183 M N -0.035 119.560 119.600 -0.009 0.000 2.371 183 M HA 0.022 4.502 4.480 -0.000 0.000 0.246 183 M C 1.788 178.074 176.300 -0.022 0.000 1.103 183 M CA 1.315 56.586 55.300 -0.047 0.000 1.010 183 M CB -1.323 31.244 32.600 -0.056 0.000 1.457 183 M HN 0.578 nan 8.290 nan 0.000 0.486 184 T N -1.284 113.273 114.554 0.006 0.000 2.929 184 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 184 T C 1.410 176.107 174.700 -0.004 0.000 1.085 184 T CA 1.203 63.312 62.100 0.016 0.000 1.125 184 T CB -0.392 68.466 68.868 -0.016 0.000 0.874 184 T HN 0.216 nan 8.240 nan 0.000 0.494 185 N N 1.639 120.325 118.700 -0.022 0.000 2.521 185 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 185 N C 0.367 175.859 175.510 -0.029 0.000 1.146 185 N CA 0.436 53.471 53.050 -0.024 0.000 0.893 185 N CB -0.004 38.465 38.487 -0.029 0.000 0.975 185 N HN 0.649 nan 8.380 nan 0.000 0.451 186 Q N 0.346 120.122 119.800 -0.040 0.000 2.943 186 Q HA 0.300 4.640 4.340 -0.000 0.000 0.327 186 Q C -2.554 173.434 176.000 -0.021 0.000 0.937 186 Q CA -1.637 54.135 55.803 -0.050 0.000 0.914 186 Q CB 1.378 30.049 28.738 -0.112 0.000 1.339 186 Q HN 0.043 nan 8.270 nan 0.000 0.417 187 P HA -0.164 nan 4.420 nan 0.000 0.263 187 P C -0.779 176.560 177.300 0.065 0.000 1.168 187 P CA -0.090 63.043 63.100 0.054 0.000 0.759 187 P CB 0.464 32.201 31.700 0.062 0.000 0.782 188 L N 4.871 126.146 121.223 0.086 0.000 2.360 188 L HA 0.176 4.516 4.340 -0.000 0.000 0.276 188 L C -0.174 176.792 176.870 0.159 0.000 1.121 188 L CA -0.503 54.376 54.840 0.064 0.000 0.845 188 L CB -0.094 41.906 42.059 -0.099 0.000 1.143 188 L HN 0.229 nan 8.230 nan 0.000 0.452 189 L N 6.129 127.441 121.223 0.149 0.000 2.559 189 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 189 L C 1.249 178.256 176.870 0.229 0.000 1.205 189 L CA 1.634 56.567 54.840 0.154 0.000 0.907 189 L CB 0.297 42.422 42.059 0.110 0.000 1.153 189 L HN 0.903 nan 8.230 nan 0.000 0.490 190 G N 3.231 112.123 108.800 0.152 0.000 2.159 190 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.256 190 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.256 190 G C 0.188 175.069 174.900 -0.032 0.000 0.977 190 G CA 0.421 45.554 45.100 0.055 0.000 0.652 190 G HN 0.610 nan 8.290 nan 0.000 0.531 191 Y N 1.201 121.499 120.300 -0.005 0.000 2.774 191 Y HA 0.356 4.906 4.550 -0.000 0.000 0.305 191 Y C 2.249 178.181 175.900 0.055 0.000 1.067 191 Y CA 0.381 58.478 58.100 -0.005 0.000 1.304 191 Y CB 0.071 38.535 38.460 0.005 0.000 1.209 191 Y HN 0.177 nan 8.280 nan 0.000 0.543 192 T N 0.302 114.924 114.554 0.113 0.000 2.635 192 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 192 T C 2.027 176.739 174.700 0.020 0.000 1.040 192 T CA 1.667 63.812 62.100 0.074 0.000 1.156 192 T CB -0.021 68.877 68.868 0.051 0.000 0.863 192 T HN 0.263 nan 8.240 nan 0.000 0.430 193 I N 0.354 120.905 120.570 -0.032 0.000 2.226 193 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 193 I C 2.219 178.122 176.117 -0.357 0.000 1.100 193 I CA 1.408 62.587 61.300 -0.201 0.000 1.374 193 I CB -1.276 36.610 38.000 -0.189 0.000 1.057 193 I HN 0.327 nan 8.210 nan 0.000 0.413 194 Y N 2.116 122.268 120.300 -0.247 0.000 2.181 194 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 194 Y C 2.656 178.498 175.900 -0.096 0.000 1.146 194 Y CA 2.279 60.280 58.100 -0.165 0.000 1.164 194 Y CB -0.574 37.920 38.460 0.057 0.000 0.982 194 Y HN 0.072 nan 8.280 nan 0.000 0.515 195 T N 0.954 115.461 114.554 -0.079 0.000 2.821 195 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 195 T C 1.858 176.448 174.700 -0.184 0.000 1.046 195 T CA 1.793 63.814 62.100 -0.131 0.000 1.139 195 T CB -0.237 68.676 68.868 0.075 0.000 0.871 195 T HN 0.381 nan 8.240 nan 0.000 0.454 196 M N 0.827 120.337 119.600 -0.151 0.000 2.132 196 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 196 M C 2.805 179.052 176.300 -0.089 0.000 1.065 196 M CA 1.414 56.681 55.300 -0.055 0.000 1.122 196 M CB -0.387 32.269 32.600 0.094 0.000 1.365 196 M HN 0.287 nan 8.290 nan 0.000 0.411 197 A N 0.219 122.800 122.820 -0.398 0.000 1.902 197 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 197 A C 2.127 179.586 177.584 -0.209 0.000 1.181 197 A CA 1.447 53.294 52.037 -0.317 0.000 0.623 197 A CB -0.392 18.252 19.000 -0.594 0.000 0.818 197 A HN 0.242 nan 8.150 nan 0.000 0.443 198 K N -0.372 119.814 120.400 -0.357 0.000 2.148 198 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 198 K C 2.055 178.566 176.600 -0.147 0.000 1.050 198 K CA 1.154 57.270 56.287 -0.285 0.000 0.942 198 K CB -0.961 31.289 32.500 -0.416 0.000 0.724 198 K HN 0.477 nan 8.250 nan 0.000 0.446 199 G N 1.037 109.768 108.800 -0.115 0.000 2.402 199 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 199 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 199 G C 1.696 176.579 174.900 -0.027 0.000 1.162 199 G CA 1.034 46.102 45.100 -0.054 0.000 0.777 199 G HN 0.360 nan 8.290 nan 0.000 0.539 200 A N 0.428 123.249 122.820 0.001 0.000 1.902 200 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 200 A C 2.323 179.901 177.584 -0.012 0.000 1.181 200 A CA 1.605 53.650 52.037 0.013 0.000 0.623 200 A CB -0.422 18.628 19.000 0.083 0.000 0.818 200 A HN 0.415 nan 8.150 nan 0.000 0.443 201 L N 0.142 121.350 121.223 -0.024 0.000 2.131 201 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 201 L C 2.084 178.937 176.870 -0.029 0.000 1.092 201 L CA 2.195 57.019 54.840 -0.028 0.000 0.759 201 L CB -0.587 41.444 42.059 -0.048 0.000 0.903 201 L HN 0.525 nan 8.230 nan 0.000 0.435 202 E N -0.928 119.251 120.200 -0.035 0.000 2.072 202 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 202 E C 2.099 178.686 176.600 -0.022 0.000 0.985 202 E CA 0.906 57.289 56.400 -0.029 0.000 0.801 202 E CB -0.481 29.200 29.700 -0.031 0.000 0.750 202 E HN 0.633 nan 8.360 nan 0.000 0.452 203 G N 1.428 110.215 108.800 -0.021 0.000 2.422 203 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 203 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 203 G C 1.570 176.462 174.900 -0.012 0.000 1.146 203 G CA 0.501 45.590 45.100 -0.019 0.000 0.769 203 G HN 0.151 nan 8.290 nan 0.000 0.547 204 L N 1.086 122.304 121.223 -0.007 0.000 2.093 204 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 204 L C 2.803 179.676 176.870 0.005 0.000 1.085 204 L CA 2.539 57.389 54.840 0.016 0.000 0.755 204 L CB -1.035 41.043 42.059 0.032 0.000 0.904 204 L HN 0.159 nan 8.230 nan 0.000 0.435 205 T N -0.081 114.467 114.554 -0.010 0.000 2.684 205 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 205 T C 1.990 176.680 174.700 -0.017 0.000 1.036 205 T CA 1.969 64.058 62.100 -0.019 0.000 1.148 205 T CB -0.241 68.614 68.868 -0.022 0.000 0.863 205 T HN 0.395 nan 8.240 nan 0.000 0.436 206 R N 0.597 121.089 120.500 -0.014 0.000 2.075 206 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 206 R C 2.968 179.262 176.300 -0.009 0.000 1.126 206 R CA 1.310 57.402 56.100 -0.013 0.000 0.963 206 R CB -0.499 29.793 30.300 -0.013 0.000 0.858 206 R HN 0.254 nan 8.270 nan 0.000 0.435 207 S N 0.542 116.240 115.700 -0.002 0.000 2.355 207 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 207 S C 2.068 176.675 174.600 0.011 0.000 1.031 207 S CA 1.172 59.376 58.200 0.006 0.000 0.993 207 S CB -0.102 63.106 63.200 0.014 0.000 0.859 207 S HN 0.429 nan 8.310 nan 0.000 0.453 208 A N 1.289 124.117 122.820 0.013 0.000 1.933 208 A HA 0.199 4.519 4.320 -0.000 0.000 0.218 208 A C 2.417 179.996 177.584 -0.008 0.000 1.175 208 A CA 1.802 53.842 52.037 0.005 0.000 0.628 208 A CB -1.283 17.713 19.000 -0.007 0.000 0.814 208 A HN 0.715 nan 8.150 nan 0.000 0.444 209 A N -0.505 122.305 122.820 -0.016 0.000 1.908 209 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 209 A C 2.147 179.719 177.584 -0.020 0.000 1.181 209 A CA 1.778 53.801 52.037 -0.023 0.000 0.627 209 A CB -0.586 18.396 19.000 -0.030 0.000 0.818 209 A HN 0.631 nan 8.150 nan 0.000 0.445 210 L N -0.294 120.920 121.223 -0.015 0.000 2.027 210 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 210 L C 2.295 179.161 176.870 -0.007 0.000 1.074 210 L CA 2.572 57.403 54.840 -0.014 0.000 0.745 210 L CB -0.540 41.513 42.059 -0.010 0.000 0.898 210 L HN 0.564 nan 8.230 nan 0.000 0.433 211 E N -0.876 119.325 120.200 0.001 0.000 2.204 211 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 211 E C 1.976 178.580 176.600 0.007 0.000 0.989 211 E CA 0.882 57.286 56.400 0.007 0.000 0.824 211 E CB -0.017 29.693 29.700 0.016 0.000 0.756 211 E HN 0.554 nan 8.360 nan 0.000 0.477 212 L N -0.354 120.872 121.223 0.005 0.000 2.585 212 L HA 0.209 4.549 4.340 -0.000 0.000 0.226 212 L C 2.304 179.180 176.870 0.010 0.000 1.113 212 L CA 0.224 55.070 54.840 0.010 0.000 0.876 212 L CB -0.027 42.041 42.059 0.015 0.000 1.072 212 L HN 0.112 nan 8.230 nan 0.000 0.468 213 A N 1.507 124.327 122.820 0.000 0.000 1.948 213 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 213 A C -0.058 177.530 177.584 0.007 0.000 1.177 213 A CA 1.731 53.765 52.037 -0.005 0.000 0.636 213 A CB -1.607 17.380 19.000 -0.023 0.000 0.815 213 A HN 0.279 nan 8.150 nan 0.000 0.449 214 P HA -0.082 nan 4.420 nan 0.000 0.220 214 P C 0.927 178.239 177.300 0.019 0.000 1.148 214 P CA 0.789 63.896 63.100 0.011 0.000 0.803 214 P CB -0.061 31.644 31.700 0.007 0.000 0.782 215 L N -1.137 120.097 121.223 0.019 0.000 2.629 215 L HA 0.119 4.459 4.340 -0.000 0.000 0.230 215 L C 0.424 177.335 176.870 0.069 0.000 1.151 215 L CA 0.196 55.048 54.840 0.021 0.000 0.924 215 L CB -0.724 41.321 42.059 -0.024 0.000 1.137 215 L HN 0.015 nan 8.230 nan 0.000 0.457 216 Q N 0.031 119.875 119.800 0.073 0.000 2.481 216 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 216 Q C -0.113 175.984 176.000 0.162 0.000 1.157 216 Q CA 0.713 56.580 55.803 0.106 0.000 0.935 216 Q CB -1.682 27.134 28.738 0.131 0.000 1.338 216 Q HN 0.517 nan 8.270 nan 0.000 0.494 217 I N 1.550 122.194 120.570 0.123 0.000 2.304 217 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 217 I C 0.669 176.832 176.117 0.077 0.000 1.018 217 I CA -0.266 61.131 61.300 0.162 0.000 1.260 217 I CB 0.797 38.876 38.000 0.132 0.000 1.390 217 I HN 0.015 nan 8.210 nan 0.000 0.475 218 R N 5.114 125.657 120.500 0.073 0.000 2.459 218 R HA 0.644 4.984 4.340 -0.000 0.000 0.281 218 R C -1.010 175.277 176.300 -0.023 0.000 1.050 218 R CA -0.662 55.444 56.100 0.010 0.000 1.055 218 R CB 1.619 31.921 30.300 0.003 0.000 1.045 218 R HN 0.338 nan 8.270 nan 0.000 0.495 219 V N 3.139 123.030 119.914 -0.039 0.000 2.488 219 V HA 0.346 4.466 4.120 -0.000 0.000 0.293 219 V C -0.584 175.484 176.094 -0.043 0.000 1.027 219 V CA -0.952 61.314 62.300 -0.057 0.000 0.862 219 V CB 1.445 33.233 31.823 -0.058 0.000 1.008 219 V HN 0.794 nan 8.190 nan 0.000 0.428 220 N N 2.114 120.788 118.700 -0.042 0.000 2.509 220 N HA 0.746 5.486 4.740 -0.000 0.000 0.280 220 N C -0.285 175.210 175.510 -0.024 0.000 1.306 220 N CA -0.402 52.633 53.050 -0.025 0.000 0.782 220 N CB 2.937 41.416 38.487 -0.013 0.000 1.493 220 N HN 0.792 nan 8.380 nan 0.000 0.498 221 G N -0.511 108.282 108.800 -0.012 0.000 2.481 221 G HA2 0.605 4.565 3.960 -0.000 0.000 0.315 221 G HA3 0.605 4.565 3.960 -0.000 0.000 0.315 221 G C -1.225 173.676 174.900 0.001 0.000 1.231 221 G CA -0.349 44.744 45.100 -0.012 0.000 0.968 221 G HN 0.253 nan 8.290 nan 0.000 0.482 222 V N 0.348 120.263 119.914 0.001 0.000 2.531 222 V HA 0.736 4.856 4.120 -0.000 0.000 0.301 222 V C 0.397 176.495 176.094 0.006 0.000 1.034 222 V CA -0.482 61.826 62.300 0.012 0.000 0.865 222 V CB 1.871 33.705 31.823 0.018 0.000 0.995 222 V HN 1.041 nan 8.190 nan 0.000 0.424 223 G N 5.789 114.595 108.800 0.009 0.000 2.671 223 G HA2 0.659 4.619 3.960 -0.000 0.000 0.318 223 G HA3 0.659 4.619 3.960 -0.000 0.000 0.318 223 G C -3.006 171.902 174.900 0.014 0.000 1.250 223 G CA -1.452 43.652 45.100 0.006 0.000 1.028 223 G HN 0.478 nan 8.290 nan 0.000 0.501 224 P HA 0.229 nan 4.420 nan 0.000 0.274 224 P C 0.908 178.226 177.300 0.029 0.000 1.246 224 P CA -0.030 63.080 63.100 0.016 0.000 0.795 224 P CB 1.772 33.471 31.700 -0.002 0.000 1.006 225 G N 0.829 109.662 108.800 0.054 0.000 2.600 225 G HA2 0.272 4.232 3.960 -0.000 0.000 0.225 225 G HA3 0.272 4.232 3.960 -0.000 0.000 0.225 225 G C -0.547 174.408 174.900 0.092 0.000 1.623 225 G CA -0.080 45.093 45.100 0.122 0.000 0.903 225 G HN 0.363 nan 8.290 nan 0.000 0.574 226 L N 1.464 122.718 121.223 0.051 0.000 2.349 226 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 226 L C -0.998 175.861 176.870 -0.018 0.000 0.996 226 L CA -0.408 54.428 54.840 -0.006 0.000 0.825 226 L CB 2.329 44.352 42.059 -0.060 0.000 1.243 226 L HN 0.128 nan 8.230 nan 0.000 0.412 227 S N 0.923 116.606 115.700 -0.028 0.000 2.541 227 S HA 0.379 4.849 4.470 -0.000 0.000 0.280 227 S C 0.090 174.677 174.600 -0.022 0.000 1.112 227 S CA -0.726 57.463 58.200 -0.019 0.000 0.925 227 S CB 2.256 65.447 63.200 -0.014 0.000 1.067 227 S HN 0.685 nan 8.310 nan 0.000 0.479 228 V N 0.176 120.082 119.914 -0.013 0.000 5.578 228 V HA -0.213 3.907 4.120 -0.000 0.000 0.275 228 V C -0.162 175.926 176.094 -0.010 0.000 0.642 228 V CA 0.474 62.768 62.300 -0.009 0.000 0.613 228 V CB -2.415 29.405 31.823 -0.005 0.000 0.301 228 V HN 0.730 nan 8.190 nan 0.000 0.782 229 L N 0.432 121.648 121.223 -0.012 0.000 2.490 229 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 229 L C 0.749 177.619 176.870 0.001 0.000 1.201 229 L CA 0.206 55.041 54.840 -0.007 0.000 0.869 229 L CB 0.869 42.922 42.059 -0.011 0.000 1.123 229 L HN 0.384 nan 8.230 nan 0.000 0.484 241 H N 0.286 119.346 119.070 -0.017 0.000 2.556 241 H HA 0.180 4.736 4.556 0.000 0.000 0.268 241 H C 2.561 177.796 175.328 -0.155 0.000 0.996 241 H CA 0.199 56.221 56.048 -0.043 0.000 1.157 241 H CB 0.423 30.201 29.762 0.026 0.000 1.355 241 H HN 0.188 nan 8.280 nan 0.000 0.597 242 R N 0.813 121.306 120.500 -0.013 0.000 2.159 242 R HA -0.207 4.133 4.340 -0.000 0.000 0.249 242 R C 2.368 178.612 176.300 -0.093 0.000 1.136 242 R CA 2.169 58.222 56.100 -0.078 0.000 0.951 242 R CB -0.193 30.089 30.300 -0.031 0.000 0.876 242 R HN 0.336 nan 8.270 nan 0.000 0.440 243 S N -0.119 115.556 115.700 -0.042 0.000 2.547 243 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 243 S C 1.236 175.801 174.600 -0.058 0.000 0.980 243 S CA 0.727 58.906 58.200 -0.034 0.000 0.941 243 S CB 0.111 63.308 63.200 -0.004 0.000 0.763 243 S HN 0.187 nan 8.310 nan 0.000 0.532 244 K N 1.239 121.575 120.400 -0.107 0.000 2.426 244 K HA 0.313 4.633 4.320 -0.000 0.000 0.193 244 K C 0.058 176.568 176.600 -0.150 0.000 1.028 244 K CA -0.059 56.165 56.287 -0.106 0.000 1.047 244 K CB -0.213 32.228 32.500 -0.098 0.000 0.821 244 K HN 0.322 nan 8.250 nan 0.000 0.513 245 V N 3.946 123.701 119.914 -0.265 0.000 2.446 245 V HA 0.008 4.128 4.120 -0.000 0.000 0.276 245 V C -1.431 174.609 176.094 -0.090 0.000 1.030 245 V CA -0.845 61.318 62.300 -0.229 0.000 1.033 245 V CB 0.902 32.581 31.823 -0.240 0.000 0.993 245 V HN 0.029 nan 8.190 nan 0.000 0.477 246 P HA -0.122 nan 4.420 nan 0.000 0.215 246 P C 0.335 177.563 177.300 -0.121 0.000 1.157 246 P CA 0.771 63.837 63.100 -0.056 0.000 0.874 246 P CB 0.183 31.863 31.700 -0.034 0.000 0.790 247 L N -0.636 120.467 121.223 -0.201 0.000 2.278 247 L HA 0.191 4.531 4.340 -0.000 0.000 0.287 247 L C -0.054 176.565 176.870 -0.418 0.000 1.072 247 L CA -0.336 54.232 54.840 -0.453 0.000 0.819 247 L CB -0.819 40.859 42.059 -0.634 0.000 1.176 247 L HN 0.130 nan 8.230 nan 0.000 0.435 248 Y N 2.206 122.493 120.300 -0.022 0.000 4.784 248 Y HA -0.369 4.181 4.550 0.000 0.000 0.278 248 Y C 1.142 177.023 175.900 -0.033 0.000 0.980 248 Y CA 0.744 58.829 58.100 -0.025 0.000 1.845 248 Y CB -2.358 36.087 38.460 -0.025 0.000 1.177 248 Y HN 0.738 nan 8.280 nan 0.000 0.460 249 Q N -0.462 119.371 119.800 0.055 0.000 2.453 249 Q HA -0.220 4.120 4.340 -0.000 0.000 0.294 249 Q C 0.249 176.256 176.000 0.013 0.000 1.295 249 Q CA 1.750 57.558 55.803 0.008 0.000 0.853 249 Q CB -1.186 27.559 28.738 0.011 0.000 1.193 249 Q HN 0.843 nan 8.270 nan 0.000 0.461 250 R N -1.440 119.074 120.500 0.024 0.000 2.716 250 R HA 0.614 4.954 4.340 -0.000 0.000 0.271 250 R C -1.344 174.952 176.300 -0.006 0.000 1.028 250 R CA -0.928 55.176 56.100 0.007 0.000 0.883 250 R CB 1.021 31.339 30.300 0.030 0.000 1.250 250 R HN -0.001 nan 8.270 nan 0.000 0.465 251 D N 1.000 121.386 120.400 -0.024 0.000 2.371 251 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 251 D C -0.079 176.227 176.300 0.010 0.000 1.218 251 D CA -0.350 53.634 54.000 -0.026 0.000 0.945 251 D CB 0.913 41.695 40.800 -0.030 0.000 1.137 251 D HN 0.618 nan 8.370 nan 0.000 0.464 252 S N -0.632 115.077 115.700 0.016 0.000 2.669 252 S HA 0.427 4.897 4.470 -0.000 0.000 0.270 252 S C 0.369 174.975 174.600 0.009 0.000 1.225 252 S CA -0.735 57.483 58.200 0.030 0.000 0.991 252 S CB 0.813 64.036 63.200 0.038 0.000 0.987 252 S HN 0.684 nan 8.310 nan 0.000 0.552 253 S N 0.484 116.187 115.700 0.004 0.000 2.645 253 S HA 0.626 5.096 4.470 -0.000 0.000 0.266 253 S C 1.303 175.905 174.600 0.003 0.000 1.258 253 S CA -0.455 57.743 58.200 -0.004 0.000 0.990 253 S CB 0.573 63.765 63.200 -0.013 0.000 0.967 253 S HN 1.266 nan 8.310 nan 0.000 0.556 254 A N 1.051 123.873 122.820 0.002 0.000 1.930 254 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 254 A C 2.343 179.934 177.584 0.011 0.000 1.175 254 A CA 1.606 53.647 52.037 0.007 0.000 0.627 254 A CB -1.646 17.358 19.000 0.007 0.000 0.815 254 A HN 1.313 nan 8.150 nan 0.000 0.443 255 A N -0.161 122.665 122.820 0.010 0.000 1.969 255 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 255 A C 1.823 179.418 177.584 0.018 0.000 1.169 255 A CA 1.526 53.572 52.037 0.014 0.000 0.635 255 A CB -0.501 18.505 19.000 0.009 0.000 0.810 255 A HN 0.628 nan 8.150 nan 0.000 0.445 256 E N -0.580 119.630 120.200 0.016 0.000 2.265 256 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 256 E C 1.704 178.323 176.600 0.031 0.000 0.996 256 E CA 1.121 57.537 56.400 0.026 0.000 0.832 256 E CB -0.082 29.639 29.700 0.034 0.000 0.756 256 E HN 0.473 nan 8.360 nan 0.000 0.491 257 V N 0.278 120.208 119.914 0.026 0.000 2.521 257 V HA -0.165 3.955 4.120 -0.000 0.000 0.239 257 V C 2.360 178.472 176.094 0.030 0.000 1.053 257 V CA 1.457 63.773 62.300 0.027 0.000 1.073 257 V CB -0.027 31.807 31.823 0.019 0.000 0.746 257 V HN 0.321 nan 8.190 nan 0.000 0.476 258 S N 0.226 115.941 115.700 0.025 0.000 2.383 258 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 258 S C 1.590 176.214 174.600 0.039 0.000 1.030 258 S CA 1.772 59.987 58.200 0.026 0.000 1.002 258 S CB -0.634 62.578 63.200 0.021 0.000 0.829 258 S HN 0.558 nan 8.310 nan 0.000 0.467 259 D N 1.343 121.770 120.400 0.044 0.000 2.221 259 D HA -0.037 4.603 4.640 -0.000 0.000 0.204 259 D C 1.986 178.344 176.300 0.096 0.000 0.982 259 D CA 0.903 54.940 54.000 0.062 0.000 0.857 259 D CB -0.363 40.466 40.800 0.048 0.000 0.934 259 D HN 0.400 nan 8.370 nan 0.000 0.475 260 V N 0.324 120.289 119.914 0.084 0.000 2.379 260 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 260 V C 2.638 178.814 176.094 0.137 0.000 1.044 260 V CA 0.743 63.116 62.300 0.122 0.000 1.036 260 V CB -0.308 31.563 31.823 0.081 0.000 0.664 260 V HN 0.050 nan 8.190 nan 0.000 0.453 261 V N -0.023 119.935 119.914 0.073 0.000 2.332 261 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 261 V C 2.317 178.425 176.094 0.022 0.000 1.055 261 V CA 1.963 64.283 62.300 0.034 0.000 1.038 261 V CB -0.577 31.249 31.823 0.004 0.000 0.651 261 V HN 0.396 nan 8.190 nan 0.000 0.450 262 I N -0.600 119.994 120.570 0.041 0.000 2.226 262 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 262 I C 2.158 178.317 176.117 0.070 0.000 1.100 262 I CA 1.496 62.815 61.300 0.032 0.000 1.374 262 I CB -0.787 37.248 38.000 0.057 0.000 1.057 262 I HN 0.345 nan 8.210 nan 0.000 0.413 263 F N 0.767 120.725 119.950 0.013 0.000 2.134 263 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 263 F C 2.163 177.978 175.800 0.025 0.000 1.097 263 F CA 1.600 59.614 58.000 0.023 0.000 1.264 263 F CB -0.373 38.640 39.000 0.022 0.000 1.001 263 F HN -0.046 nan 8.300 nan 0.000 0.479 264 L N -0.867 120.285 121.223 -0.118 0.000 2.201 264 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 264 L C 2.284 179.038 176.870 -0.193 0.000 1.105 264 L CA 0.792 55.515 54.840 -0.195 0.000 0.775 264 L CB -0.821 41.227 42.059 -0.018 0.000 0.913 264 L HN 0.260 nan 8.230 nan 0.000 0.440 265 C N -0.711 118.508 119.300 -0.134 0.000 2.539 265 C HA 0.028 4.488 4.460 -0.000 0.000 0.268 265 C C 1.876 176.832 174.990 -0.058 0.000 1.395 265 C CA -0.186 58.785 59.018 -0.079 0.000 1.757 265 C CB -0.958 26.728 27.740 -0.089 0.000 1.851 265 C HN 0.556 nan 8.230 nan 0.000 0.545 266 S N 1.231 116.841 115.700 -0.150 0.000 2.603 266 S HA 0.163 4.633 4.470 -0.000 0.000 0.268 266 S C 1.194 175.703 174.600 -0.152 0.000 1.317 266 S CA 0.362 58.492 58.200 -0.117 0.000 1.012 266 S CB 0.927 64.047 63.200 -0.133 0.000 0.926 266 S HN 0.567 nan 8.310 nan 0.000 0.539 267 S N 1.544 117.197 115.700 -0.078 0.000 2.442 267 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 267 S C 1.383 175.944 174.600 -0.065 0.000 1.007 267 S CA 0.700 58.865 58.200 -0.058 0.000 0.965 267 S CB -0.556 62.625 63.200 -0.033 0.000 0.773 267 S HN 0.791 nan 8.310 nan 0.000 0.504 268 K N 1.118 121.462 120.400 -0.092 0.000 2.362 268 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 268 K C 1.508 178.043 176.600 -0.108 0.000 1.046 268 K CA 0.854 57.117 56.287 -0.040 0.000 0.952 268 K CB -0.198 32.349 32.500 0.080 0.000 0.753 268 K HN 0.535 nan 8.250 nan 0.000 0.466 269 A N 1.357 123.993 122.820 -0.306 0.000 2.500 269 A HA 0.023 4.343 4.320 -0.000 0.000 0.267 269 A C 1.415 178.950 177.584 -0.081 0.000 1.290 269 A CA -0.253 51.618 52.037 -0.276 0.000 0.928 269 A CB -0.170 18.468 19.000 -0.603 0.000 1.066 269 A HN 0.273 nan 8.150 nan 0.000 0.516 270 K N -1.631 118.754 120.400 -0.025 0.000 2.442 270 K HA -0.136 4.184 4.320 -0.000 0.000 0.198 270 K C 1.123 177.780 176.600 0.095 0.000 1.044 270 K CA 1.409 57.712 56.287 0.028 0.000 0.948 270 K CB -0.394 32.128 32.500 0.036 0.000 0.762 270 K HN 0.383 nan 8.250 nan 0.000 0.472 271 Y N 1.528 121.826 120.300 -0.003 0.000 2.466 271 Y HA 0.327 4.877 4.550 -0.000 0.000 0.272 271 Y C 0.011 175.920 175.900 0.015 0.000 1.169 271 Y CA -0.842 57.265 58.100 0.012 0.000 1.285 271 Y CB 0.451 38.923 38.460 0.020 0.000 1.078 271 Y HN -0.080 nan 8.280 nan 0.000 0.523 272 I N 0.874 121.469 120.570 0.042 0.000 2.325 272 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 272 I C 0.162 176.253 176.117 -0.044 0.000 1.019 272 I CA 0.015 61.320 61.300 0.009 0.000 1.302 272 I CB 1.121 39.150 38.000 0.049 0.000 1.401 272 I HN -0.080 nan 8.210 nan 0.000 0.485 273 T N 3.380 117.895 114.554 -0.066 0.000 2.889 273 T HA 0.520 4.870 4.350 -0.000 0.000 0.315 273 T C 0.356 175.028 174.700 -0.047 0.000 1.291 273 T CA 0.284 62.349 62.100 -0.060 0.000 1.028 273 T CB 1.515 70.335 68.868 -0.081 0.000 1.235 273 T HN 0.941 nan 8.240 nan 0.000 0.491 274 G N 2.082 110.861 108.800 -0.035 0.000 2.153 274 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 274 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 274 G C 0.212 175.102 174.900 -0.017 0.000 0.994 274 G CA 1.075 46.159 45.100 -0.027 0.000 0.698 274 G HN 1.491 nan 8.290 nan 0.000 0.521 275 T N -2.694 111.854 114.554 -0.010 0.000 2.887 275 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 275 T C -0.064 174.639 174.700 0.005 0.000 1.021 275 T CA -0.332 61.770 62.100 0.002 0.000 1.000 275 T CB 2.434 71.311 68.868 0.015 0.000 1.034 275 T HN 0.615 nan 8.240 nan 0.000 0.467 276 C N 3.078 122.381 119.300 0.005 0.000 2.322 276 C HA 0.705 5.165 4.460 -0.000 0.000 0.324 276 C C 0.026 175.025 174.990 0.015 0.000 1.284 276 C CA -0.679 58.343 59.018 0.005 0.000 1.606 276 C CB 0.370 28.108 27.740 -0.004 0.000 2.251 276 C HN 0.813 nan 8.230 nan 0.000 0.502 277 V N 4.661 124.589 119.914 0.022 0.000 2.370 277 V HA 0.296 4.416 4.120 -0.000 0.000 0.283 277 V C 0.124 176.231 176.094 0.023 0.000 1.023 277 V CA -0.545 61.773 62.300 0.030 0.000 0.857 277 V CB 1.037 32.891 31.823 0.051 0.000 0.985 277 V HN 0.788 nan 8.190 nan 0.000 0.443 278 K N 3.277 123.688 120.400 0.018 0.000 2.298 278 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 278 K C -0.660 175.953 176.600 0.021 0.000 1.032 278 K CA -0.293 56.004 56.287 0.017 0.000 0.958 278 K CB 1.470 33.977 32.500 0.012 0.000 0.978 278 K HN 0.467 nan 8.250 nan 0.000 0.472 279 V N 4.212 124.142 119.914 0.026 0.000 2.313 279 V HA 0.054 4.174 4.120 -0.000 0.000 0.262 279 V C -0.495 175.621 176.094 0.037 0.000 1.011 279 V CA -0.490 61.827 62.300 0.030 0.000 0.858 279 V CB 0.461 32.303 31.823 0.031 0.000 1.104 279 V HN 0.905 nan 8.190 nan 0.000 0.456 280 D N 1.248 121.673 120.400 0.040 0.000 2.556 280 D HA 0.166 4.806 4.640 -0.000 0.000 0.237 280 D C 1.355 177.690 176.300 0.058 0.000 1.296 280 D CA 0.344 54.384 54.000 0.067 0.000 0.807 280 D CB 0.653 41.510 40.800 0.094 0.000 1.084 280 D HN 0.585 nan 8.370 nan 0.000 0.510 281 G N 0.570 109.379 108.800 0.014 0.000 2.258 281 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.274 281 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.274 281 G C 1.264 176.141 174.900 -0.038 0.000 1.021 281 G CA 0.727 45.798 45.100 -0.048 0.000 0.798 281 G HN 1.438 nan 8.290 nan 0.000 0.507 282 G N -1.913 106.891 108.800 0.006 0.000 2.159 282 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 282 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 282 G C 0.942 175.897 174.900 0.093 0.000 0.977 282 G CA 1.143 46.254 45.100 0.019 0.000 0.652 282 G HN 1.356 nan 8.290 nan 0.000 0.531 283 Y N 2.564 122.838 120.300 -0.043 0.000 2.207 283 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 283 Y C 2.799 178.679 175.900 -0.033 0.000 1.156 283 Y CA 2.076 60.154 58.100 -0.038 0.000 1.182 283 Y CB -0.532 37.913 38.460 -0.026 0.000 0.979 283 Y HN 0.622 nan 8.280 nan 0.000 0.521 284 S N -0.884 114.793 115.700 -0.039 0.000 2.555 284 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 284 S C 1.661 176.208 174.600 -0.089 0.000 0.978 284 S CA 0.863 58.988 58.200 -0.126 0.000 0.934 284 S CB -0.791 62.367 63.200 -0.069 0.000 0.766 284 S HN 0.476 nan 8.310 nan 0.000 0.533 285 L N 1.999 123.197 121.223 -0.043 0.000 2.558 285 L HA 0.155 4.495 4.340 -0.000 0.000 0.225 285 L C 1.386 178.236 176.870 -0.035 0.000 1.128 285 L CA 0.256 55.077 54.840 -0.032 0.000 0.868 285 L CB -0.744 41.306 42.059 -0.014 0.000 1.006 285 L HN 0.430 nan 8.230 nan 0.000 0.454 286 T N -0.651 113.874 114.554 -0.048 0.000 2.874 286 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 286 T C 0.034 174.691 174.700 -0.072 0.000 0.994 286 T CA -0.758 61.320 62.100 -0.037 0.000 1.015 286 T CB 1.670 70.548 68.868 0.016 0.000 1.028 286 T HN 0.313 nan 8.240 nan 0.000 0.523 287 R N -0.015 120.455 120.500 -0.050 0.000 2.836 287 R HA 0.796 5.136 4.340 -0.000 0.000 0.269 287 R C -0.342 175.933 176.300 -0.041 0.000 1.010 287 R CA -1.280 54.790 56.100 -0.050 0.000 0.930 287 R CB 1.228 31.508 30.300 -0.034 0.000 1.218 287 R HN 0.781 nan 8.270 nan 0.000 0.473 288 A N 0.000 122.799 122.820 -0.035 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 288 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486