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 3bwk_1_B DATA FIRST_RESID 8 DATA SEQUENCE YEANYEDVIK KYKPADAKLD RIAYDWRLHG GVTPVKDQAL cGSCWAFSSV DATA SEQUENCE GSVESQYAIR KKALFLFSEQ ELVDcSVKNN GcYGGYITNA FDDMIDLGGL DATA SEQUENCE cSQDDYPYVS NLPETcNLKR cNERYTIKSY VSIPDDKFKE ALRYLGPISI DATA SEQUENCE SIAASDDFAF YRGGFYDGEc GAAPNHAVIL VGYGMKDIYN EDTGRMEKFY DATA SEQUENCE YYIIKNSWGS DWGEGGYINL ETDENGYKKT cSIGTEAYVP LL 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.606 175.900 -0.490 0.000 1.272 8 Y CA 0.000 57.988 58.100 -0.187 0.000 1.940 8 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 9 E N 1.818 121.787 120.200 -0.386 0.000 2.227 9 E HA 0.719 5.071 4.350 0.003 0.000 0.282 9 E C -0.138 176.335 176.600 -0.211 0.000 1.015 9 E CA -0.199 55.899 56.400 -0.503 0.000 0.823 9 E CB 1.206 30.707 29.700 -0.332 0.000 1.081 9 E HN 0.266 nan 8.360 nan 0.000 0.396 10 A N 4.090 126.818 122.820 -0.154 0.000 2.282 10 A HA 0.460 4.782 4.320 0.003 0.000 0.324 10 A C -0.606 176.977 177.584 -0.002 0.000 1.119 10 A CA -0.719 51.284 52.037 -0.056 0.000 0.880 10 A CB 0.820 19.797 19.000 -0.038 0.000 1.294 10 A HN 0.820 nan 8.150 nan 0.000 0.493 11 N N -0.647 118.063 118.700 0.016 0.000 2.456 11 N HA 0.324 5.066 4.740 0.003 0.000 0.288 11 N C 0.177 175.736 175.510 0.081 0.000 1.059 11 N CA -0.384 52.700 53.050 0.056 0.000 0.946 11 N CB 1.010 39.521 38.487 0.039 0.000 1.150 11 N HN 0.697 nan 8.380 nan 0.000 0.479 12 Y N 1.984 122.287 120.300 0.004 0.000 2.114 12 Y HA -0.276 4.275 4.550 0.003 0.000 0.282 12 Y C 2.155 178.064 175.900 0.015 0.000 1.165 12 Y CA 1.854 59.959 58.100 0.009 0.000 1.148 12 Y CB 0.033 38.499 38.460 0.011 0.000 0.972 12 Y HN 0.682 nan 8.280 nan 0.000 0.504 13 E N -0.262 119.990 120.200 0.086 0.000 2.114 13 E HA -0.279 4.072 4.350 0.003 0.000 0.199 13 E C 1.521 178.073 176.600 -0.079 0.000 1.008 13 E CA 1.887 58.293 56.400 0.010 0.000 0.810 13 E CB -0.139 29.593 29.700 0.054 0.000 0.739 13 E HN 0.622 nan 8.360 nan 0.000 0.456 14 D N -0.567 119.797 120.400 -0.060 0.000 2.183 14 D HA -0.075 4.566 4.640 0.003 0.000 0.205 14 D C 2.103 178.364 176.300 -0.065 0.000 0.962 14 D CA 0.600 54.570 54.000 -0.051 0.000 0.849 14 D CB 0.073 40.859 40.800 -0.023 0.000 0.978 14 D HN 0.122 nan 8.370 nan 0.000 0.488 15 V N 1.459 121.316 119.914 -0.095 0.000 2.358 15 V HA -0.186 3.935 4.120 0.003 0.000 0.246 15 V C 2.448 178.504 176.094 -0.063 0.000 1.047 15 V CA 0.874 63.146 62.300 -0.047 0.000 1.035 15 V CB -0.218 31.548 31.823 -0.094 0.000 0.658 15 V HN 0.074 nan 8.190 nan 0.000 0.452 16 I N -0.036 120.330 120.570 -0.341 0.000 2.493 16 I HA -0.180 3.992 4.170 0.003 0.000 0.254 16 I C 2.303 178.337 176.117 -0.138 0.000 1.160 16 I CA 1.551 62.664 61.300 -0.312 0.000 1.445 16 I CB -0.428 37.185 38.000 -0.645 0.000 1.086 16 I HN 0.219 nan 8.210 nan 0.000 0.433 17 K N 0.126 120.454 120.400 -0.120 0.000 2.103 17 K HA -0.196 4.126 4.320 0.003 0.000 0.207 17 K C 2.006 178.568 176.600 -0.062 0.000 1.048 17 K CA 1.497 57.734 56.287 -0.084 0.000 0.930 17 K CB -0.130 32.329 32.500 -0.068 0.000 0.716 17 K HN 0.337 nan 8.250 nan 0.000 0.444 18 K N -0.710 119.677 120.400 -0.021 0.000 2.167 18 K HA -0.074 4.247 4.320 0.003 0.000 0.203 18 K C 1.665 178.187 176.600 -0.131 0.000 1.052 18 K CA 1.106 57.348 56.287 -0.075 0.000 0.956 18 K CB 0.080 32.534 32.500 -0.077 0.000 0.735 18 K HN 0.152 nan 8.250 nan 0.000 0.451 19 Y N 0.893 121.145 120.300 -0.080 0.000 2.479 19 Y HA 0.112 4.664 4.550 0.003 0.000 0.283 19 Y C 0.738 176.606 175.900 -0.053 0.000 1.109 19 Y CA 0.138 58.221 58.100 -0.029 0.000 1.239 19 Y CB 0.478 38.949 38.460 0.018 0.000 1.108 19 Y HN -0.206 nan 8.280 nan 0.000 0.548 20 K N 2.348 122.715 120.400 -0.055 0.000 2.312 20 K HA 0.183 4.505 4.320 0.003 0.000 0.287 20 K C -2.690 173.754 176.600 -0.260 0.000 1.062 20 K CA -1.950 54.087 56.287 -0.416 0.000 0.934 20 K CB 0.503 32.607 32.500 -0.660 0.000 1.027 20 K HN -0.110 nan 8.250 nan 0.000 0.478 21 P HA -0.051 nan 4.420 nan 0.000 0.266 21 P C -0.014 177.210 177.300 -0.127 0.000 1.195 21 P CA 0.002 63.033 63.100 -0.114 0.000 0.768 21 P CB 0.978 32.649 31.700 -0.048 0.000 0.838 22 A N 3.104 125.872 122.820 -0.086 0.000 1.896 22 A HA -0.249 4.072 4.320 0.003 0.000 0.220 22 A C 1.291 178.837 177.584 -0.062 0.000 1.206 22 A CA 2.249 54.243 52.037 -0.071 0.000 0.647 22 A CB -1.191 17.779 19.000 -0.050 0.000 0.828 22 A HN 0.553 nan 8.150 nan 0.000 0.455 23 D N -0.633 119.740 120.400 -0.046 0.000 2.358 23 D HA 0.458 5.099 4.640 0.003 0.000 0.224 23 D C 0.321 176.609 176.300 -0.020 0.000 1.123 23 D CA 0.624 54.607 54.000 -0.028 0.000 0.833 23 D CB 0.027 40.819 40.800 -0.015 0.000 0.946 23 D HN 0.504 nan 8.370 nan 0.000 0.505 24 A N 0.819 123.613 122.820 -0.043 0.000 2.388 24 A HA 0.363 4.685 4.320 0.003 0.000 0.257 24 A C 0.294 177.893 177.584 0.026 0.000 1.095 24 A CA -0.198 51.838 52.037 -0.002 0.000 0.791 24 A CB 0.460 19.434 19.000 -0.045 0.000 1.029 24 A HN -0.025 nan 8.150 nan 0.000 0.489 25 K N 1.823 122.271 120.400 0.080 0.000 2.307 25 K HA 0.393 4.715 4.320 0.003 0.000 0.263 25 K C -1.105 175.579 176.600 0.140 0.000 0.973 25 K CA -0.717 55.620 56.287 0.084 0.000 0.846 25 K CB 1.897 34.428 32.500 0.052 0.000 1.100 25 K HN 0.541 nan 8.250 nan 0.000 0.438 26 L N 3.154 124.474 121.223 0.163 0.000 2.418 26 L HA 0.074 4.415 4.340 0.003 0.000 0.274 26 L C -0.253 176.673 176.870 0.094 0.000 1.135 26 L CA 0.235 55.177 54.840 0.171 0.000 0.870 26 L CB 0.235 42.410 42.059 0.193 0.000 1.154 26 L HN 0.510 nan 8.230 nan 0.000 0.462 27 D N 4.324 124.771 120.400 0.079 0.000 2.336 27 D HA 0.104 4.745 4.640 0.003 0.000 0.249 27 D C 0.816 177.221 176.300 0.175 0.000 1.213 27 D CA 0.152 54.211 54.000 0.098 0.000 0.870 27 D CB 0.637 41.486 40.800 0.082 0.000 1.076 27 D HN 0.562 nan 8.370 nan 0.000 0.483 28 R N 3.049 123.615 120.500 0.110 0.000 2.310 28 R HA 0.193 4.535 4.340 0.003 0.000 0.202 28 R C 1.523 177.918 176.300 0.157 0.000 0.933 28 R CA 0.189 56.312 56.100 0.037 0.000 1.054 28 R CB 0.374 30.618 30.300 -0.093 0.000 0.985 28 R HN 0.534 nan 8.270 nan 0.000 0.489 29 I N -0.040 120.675 120.570 0.241 0.000 2.296 29 I HA 0.011 4.182 4.170 0.003 0.000 0.242 29 I C 0.732 177.003 176.117 0.257 0.000 1.087 29 I CA 0.443 61.889 61.300 0.243 0.000 1.393 29 I CB 0.176 38.262 38.000 0.143 0.000 1.093 29 I HN -0.020 nan 8.210 nan 0.000 0.421 30 A N -0.444 122.482 122.820 0.178 0.000 2.488 30 A HA 0.660 4.982 4.320 0.003 0.000 0.295 30 A C -1.835 175.546 177.584 -0.338 0.000 1.045 30 A CA -0.189 51.770 52.037 -0.130 0.000 0.703 30 A CB 1.086 20.026 19.000 -0.101 0.000 1.271 30 A HN 0.175 nan 8.150 nan 0.000 0.400 31 Y N 1.482 121.177 120.300 -1.007 0.000 2.390 31 Y HA 0.553 5.104 4.550 0.002 0.000 0.324 31 Y C -1.891 173.629 175.900 -0.634 0.000 1.151 31 Y CA -0.704 56.931 58.100 -0.775 0.000 1.053 31 Y CB 1.906 39.888 38.460 -0.796 0.000 1.277 31 Y HN 0.690 nan 8.280 nan 0.000 0.432 32 D N 4.379 124.170 120.400 -1.016 0.000 2.575 32 D HA 0.146 4.788 4.640 0.003 0.000 0.250 32 D C -0.342 175.612 176.300 -0.576 0.000 1.279 32 D CA -0.382 53.279 54.000 -0.564 0.000 0.925 32 D CB 0.740 41.325 40.800 -0.359 0.000 1.261 32 D HN 0.736 nan 8.370 nan 0.000 0.567 33 W N 2.665 123.829 121.300 -0.227 0.000 2.525 33 W HA 0.009 4.670 4.660 0.003 0.000 0.259 33 W C 2.083 178.562 176.519 -0.067 0.000 1.253 33 W CA 0.042 57.351 57.345 -0.061 0.000 1.262 33 W CB 0.285 29.791 29.460 0.077 0.000 1.122 33 W HN 0.320 nan 8.180 nan 0.000 0.607 34 R N -0.059 120.482 120.500 0.068 0.000 2.189 34 R HA -0.089 4.252 4.340 0.003 0.000 0.223 34 R C 1.619 177.852 176.300 -0.112 0.000 1.092 34 R CA 0.820 56.908 56.100 -0.020 0.000 0.989 34 R CB -0.470 29.756 30.300 -0.123 0.000 0.876 34 R HN 0.301 nan 8.270 nan 0.000 0.457 35 L N -0.991 120.069 121.223 -0.271 0.000 2.567 35 L HA 0.054 4.395 4.340 0.003 0.000 0.225 35 L C 0.481 176.976 176.870 -0.626 0.000 1.119 35 L CA 0.573 55.131 54.840 -0.469 0.000 0.871 35 L CB 0.178 41.857 42.059 -0.632 0.000 1.036 35 L HN 0.242 nan 8.230 nan 0.000 0.459 36 H N -1.255 117.796 119.070 -0.033 0.000 2.649 36 H HA 0.268 4.825 4.556 0.002 0.000 0.258 36 H C 1.184 176.663 175.328 0.252 0.000 1.165 36 H CA 0.355 56.443 56.048 0.067 0.000 1.006 36 H CB 0.937 30.658 29.762 -0.068 0.000 1.743 36 H HN 0.173 nan 8.280 nan 0.000 0.609 37 G N 0.642 109.598 108.800 0.259 0.000 2.143 37 G HA2 -0.291 3.671 3.960 0.003 0.000 0.248 37 G HA3 -0.291 3.671 3.960 0.003 0.000 0.248 37 G C 1.169 176.216 174.900 0.245 0.000 0.991 37 G CA 0.357 45.588 45.100 0.219 0.000 0.689 37 G HN 0.601 nan 8.290 nan 0.000 0.522 38 G N -1.205 107.807 108.800 0.353 0.000 3.189 38 G HA2 0.487 4.449 3.960 0.003 0.000 0.225 38 G HA3 0.487 4.449 3.960 0.003 0.000 0.225 38 G C 0.135 175.077 174.900 0.071 0.000 1.159 38 G CA 0.728 45.920 45.100 0.153 0.000 0.763 38 G HN 1.042 nan 8.290 nan 0.000 0.549 39 V N 1.273 121.267 119.914 0.134 0.000 2.623 39 V HA 0.471 4.593 4.120 0.003 0.000 0.304 39 V C 0.141 176.295 176.094 0.100 0.000 1.054 39 V CA -0.801 61.574 62.300 0.126 0.000 0.882 39 V CB 1.639 33.578 31.823 0.194 0.000 1.002 39 V HN 0.277 nan 8.190 nan 0.000 0.424 40 T N 3.022 117.618 114.554 0.070 0.000 2.927 40 T HA 0.661 5.013 4.350 0.003 0.000 0.281 40 T C -2.648 172.084 174.700 0.053 0.000 0.998 40 T CA -2.141 59.979 62.100 0.034 0.000 1.019 40 T CB 1.442 70.298 68.868 -0.019 0.000 1.061 40 T HN 0.417 nan 8.240 nan 0.000 0.518 41 P HA 0.156 nan 4.420 nan 0.000 0.267 41 P C 0.022 177.334 177.300 0.019 0.000 1.201 41 P CA -0.562 62.563 63.100 0.041 0.000 0.775 41 P CB 0.170 31.881 31.700 0.018 0.000 0.854 42 V N 1.576 121.493 119.914 0.005 0.000 2.715 42 V HA 0.198 4.319 4.120 0.003 0.000 0.299 42 V C -0.024 176.047 176.094 -0.038 0.000 1.054 42 V CA 0.187 62.449 62.300 -0.064 0.000 1.077 42 V CB 0.067 31.794 31.823 -0.160 0.000 0.972 42 V HN 0.362 nan 8.190 nan 0.000 0.484 43 K N 3.398 123.765 120.400 -0.055 0.000 2.245 43 K HA 0.516 4.837 4.320 0.003 0.000 0.234 43 K C -1.205 175.277 176.600 -0.195 0.000 1.021 43 K CA -0.850 55.406 56.287 -0.051 0.000 0.898 43 K CB 1.318 33.894 32.500 0.126 0.000 1.163 43 K HN 0.828 nan 8.250 nan 0.000 0.459 44 D N 1.413 121.667 120.400 -0.243 0.000 2.620 44 D HA 0.031 4.672 4.640 0.003 0.000 0.252 44 D C 0.249 176.281 176.300 -0.446 0.000 1.207 44 D CA -0.286 53.562 54.000 -0.253 0.000 0.884 44 D CB 1.477 42.241 40.800 -0.059 0.000 1.262 44 D HN 0.547 nan 8.370 nan 0.000 0.552 45 Q N 3.231 122.669 119.800 -0.603 0.000 2.472 45 Q HA 0.238 4.580 4.340 0.003 0.000 0.208 45 Q C 1.015 177.063 176.000 0.079 0.000 0.958 45 Q CA 0.512 56.008 55.803 -0.510 0.000 0.932 45 Q CB -0.007 28.385 28.738 -0.577 0.000 1.007 45 Q HN 0.488 nan 8.270 nan 0.000 0.508 46 A N 1.344 124.181 122.820 0.028 0.000 5.798 46 A HA -0.272 4.049 4.320 0.003 0.000 0.300 46 A C 0.072 177.647 177.584 -0.014 0.000 1.909 46 A CA 0.923 52.983 52.037 0.037 0.000 0.724 46 A CB -1.394 17.670 19.000 0.108 0.000 1.265 46 A HN 0.549 nan 8.150 nan 0.000 0.385 47 L N 0.156 121.367 121.223 -0.019 0.000 2.422 47 L HA 0.575 4.916 4.340 0.003 0.000 0.256 47 L C -0.011 176.830 176.870 -0.048 0.000 1.202 47 L CA 0.460 55.265 54.840 -0.058 0.000 1.119 47 L CB -0.390 41.633 42.059 -0.060 0.000 1.383 47 L HN 1.445 nan 8.230 nan 0.000 0.411 48 c N 1.788 120.371 118.600 -0.029 0.000 3.199 48 c HA 0.591 5.163 4.570 0.003 0.000 0.392 48 c C 1.008 175.117 174.090 0.031 0.000 1.050 48 c CA -0.483 55.846 56.329 0.001 0.000 1.222 48 c CB 1.243 43.802 42.510 0.082 0.000 1.595 48 c HN 0.813 nan 8.230 nan 0.000 0.560 49 G N 3.082 111.900 108.800 0.031 0.000 3.574 49 G HA2 0.287 4.248 3.960 0.003 0.000 0.262 49 G HA3 0.287 4.248 3.960 0.003 0.000 0.262 49 G C 0.826 175.862 174.900 0.226 0.000 1.231 49 G CA 0.541 45.703 45.100 0.103 0.000 1.608 49 G HN 1.343 nan 8.290 nan 0.000 0.628 50 S N -1.010 114.775 115.700 0.142 0.000 2.679 50 S HA -0.047 4.424 4.470 0.003 0.000 0.233 50 S C 2.215 176.707 174.600 -0.181 0.000 0.951 50 S CA 0.180 58.321 58.200 -0.098 0.000 0.973 50 S CB -1.014 62.231 63.200 0.076 0.000 0.778 50 S HN 0.693 nan 8.310 nan 0.000 0.477 51 C N 1.173 120.510 119.300 0.063 0.000 2.396 51 C HA -0.113 4.349 4.460 0.003 0.000 0.277 51 C C 2.683 177.668 174.990 -0.008 0.000 1.231 51 C CA 0.637 59.729 59.018 0.123 0.000 1.775 51 C CB -2.088 25.877 27.740 0.375 0.000 2.036 51 C HN 0.897 nan 8.230 nan 0.000 0.484 52 W N 2.319 123.642 121.300 0.038 0.000 2.374 52 W HA 0.049 4.710 4.660 0.002 0.000 0.288 52 W C 2.163 178.618 176.519 -0.106 0.000 1.218 52 W CA 1.310 58.614 57.345 -0.069 0.000 1.245 52 W CB -1.405 27.992 29.460 -0.104 0.000 1.126 52 W HN 0.498 nan 8.180 nan 0.000 0.545 53 A N 0.679 122.871 122.820 -1.047 0.000 1.898 53 A HA 0.000 4.322 4.320 0.003 0.000 0.214 53 A C 1.858 179.100 177.584 -0.569 0.000 1.183 53 A CA 1.057 52.518 52.037 -0.961 0.000 0.622 53 A CB -1.310 16.845 19.000 -1.409 0.000 0.824 53 A HN 0.169 nan 8.150 nan 0.000 0.444 54 F N 0.182 119.876 119.950 -0.426 0.000 2.134 54 F HA -0.137 4.392 4.527 0.002 0.000 0.299 54 F C 2.977 178.643 175.800 -0.224 0.000 1.097 54 F CA 1.608 59.430 58.000 -0.297 0.000 1.264 54 F CB -0.404 38.424 39.000 -0.287 0.000 1.001 54 F HN 0.266 nan 8.300 nan 0.000 0.479 55 S N -0.219 115.442 115.700 -0.065 0.000 2.348 55 S HA -0.206 4.265 4.470 0.003 0.000 0.221 55 S C 2.411 176.963 174.600 -0.079 0.000 1.033 55 S CA 1.934 60.081 58.200 -0.089 0.000 1.010 55 S CB -0.711 62.422 63.200 -0.112 0.000 0.891 55 S HN 0.457 nan 8.310 nan 0.000 0.442 56 S N 0.736 116.339 115.700 -0.160 0.000 2.357 56 S HA -0.023 4.449 4.470 0.003 0.000 0.221 56 S C 1.919 176.513 174.600 -0.010 0.000 1.031 56 S CA 1.283 59.345 58.200 -0.231 0.000 0.982 56 S CB -1.015 61.808 63.200 -0.629 0.000 0.853 56 S HN 0.350 nan 8.310 nan 0.000 0.458 57 V N 2.642 122.499 119.914 -0.093 0.000 2.343 57 V HA -0.056 4.066 4.120 0.003 0.000 0.247 57 V C 2.945 179.072 176.094 0.056 0.000 1.051 57 V CA 1.879 64.165 62.300 -0.023 0.000 1.036 57 V CB -1.731 29.994 31.823 -0.164 0.000 0.654 57 V HN 0.666 nan 8.190 nan 0.000 0.451 58 G N 0.236 109.034 108.800 -0.003 0.000 2.442 58 G HA2 -0.299 3.662 3.960 0.003 0.000 0.219 58 G HA3 -0.299 3.662 3.960 0.003 0.000 0.219 58 G C 1.854 176.790 174.900 0.060 0.000 1.141 58 G CA 1.449 46.563 45.100 0.023 0.000 0.763 58 G HN 0.658 nan 8.290 nan 0.000 0.554 59 S N 0.099 115.852 115.700 0.089 0.000 2.402 59 S HA -0.052 4.420 4.470 0.003 0.000 0.229 59 S C 2.259 176.933 174.600 0.123 0.000 1.021 59 S CA 1.322 59.585 58.200 0.104 0.000 0.974 59 S CB -0.294 63.010 63.200 0.173 0.000 0.800 59 S HN 0.122 nan 8.310 nan 0.000 0.484 60 V N 2.225 122.259 119.914 0.201 0.000 2.323 60 V HA -0.112 4.009 4.120 0.003 0.000 0.244 60 V C 2.732 179.054 176.094 0.380 0.000 1.041 60 V CA 1.907 64.368 62.300 0.267 0.000 1.025 60 V CB -0.967 31.008 31.823 0.253 0.000 0.656 60 V HN 0.502 nan 8.190 nan 0.000 0.451 61 E N 0.478 120.864 120.200 0.309 0.000 2.065 61 E HA -0.246 4.106 4.350 0.003 0.000 0.201 61 E C 2.448 179.112 176.600 0.106 0.000 1.016 61 E CA 1.894 58.367 56.400 0.121 0.000 0.818 61 E CB -0.289 29.388 29.700 -0.039 0.000 0.749 61 E HN 0.496 nan 8.360 nan 0.000 0.453 62 S N 0.460 116.193 115.700 0.055 0.000 2.370 62 S HA -0.224 4.248 4.470 0.003 0.000 0.226 62 S C 1.950 176.511 174.600 -0.066 0.000 1.033 62 S CA 1.337 59.519 58.200 -0.031 0.000 1.011 62 S CB -0.197 62.943 63.200 -0.100 0.000 0.852 62 S HN 0.157 nan 8.310 nan 0.000 0.457 63 Q N 0.285 120.071 119.800 -0.023 0.000 2.061 63 Q HA -0.101 4.240 4.340 0.003 0.000 0.204 63 Q C 1.674 177.646 176.000 -0.047 0.000 0.984 63 Q CA 1.787 57.550 55.803 -0.067 0.000 0.846 63 Q CB -0.614 28.090 28.738 -0.057 0.000 0.902 63 Q HN 0.643 nan 8.270 nan 0.000 0.421 64 Y N -0.295 119.970 120.300 -0.057 0.000 2.207 64 Y HA -0.223 4.328 4.550 0.003 0.000 0.287 64 Y C 2.210 178.123 175.900 0.022 0.000 1.156 64 Y CA 1.347 59.370 58.100 -0.128 0.000 1.182 64 Y CB -0.634 37.639 38.460 -0.311 0.000 0.979 64 Y HN 0.254 nan 8.280 nan 0.000 0.521 65 A N 0.060 123.005 122.820 0.208 0.000 1.877 65 A HA -0.177 4.144 4.320 0.003 0.000 0.216 65 A C 2.244 179.900 177.584 0.120 0.000 1.186 65 A CA 1.911 54.056 52.037 0.179 0.000 0.620 65 A CB -1.014 18.052 19.000 0.110 0.000 0.822 65 A HN 0.463 nan 8.150 nan 0.000 0.443 66 I N -1.063 119.521 120.570 0.023 0.000 2.163 66 I HA -0.210 3.961 4.170 0.003 0.000 0.240 66 I C 2.637 178.789 176.117 0.059 0.000 1.081 66 I CA 1.100 62.408 61.300 0.012 0.000 1.353 66 I CB -0.255 37.628 38.000 -0.195 0.000 1.054 66 I HN 0.180 nan 8.210 nan 0.000 0.407 67 R N 0.872 121.376 120.500 0.008 0.000 2.119 67 R HA -0.014 4.328 4.340 0.003 0.000 0.222 67 R C 1.843 178.156 176.300 0.022 0.000 1.088 67 R CA 1.032 57.132 56.100 -0.001 0.000 0.984 67 R CB -0.396 29.854 30.300 -0.084 0.000 0.884 67 R HN 0.357 nan 8.270 nan 0.000 0.447 68 K N 0.170 120.608 120.400 0.063 0.000 2.360 68 K HA 0.135 4.457 4.320 0.003 0.000 0.196 68 K C -0.259 176.472 176.600 0.218 0.000 1.049 68 K CA -0.084 56.297 56.287 0.157 0.000 1.049 68 K CB 0.545 33.182 32.500 0.228 0.000 0.881 68 K HN -0.054 nan 8.250 nan 0.000 0.542 69 K N 0.435 120.951 120.400 0.193 0.000 3.419 69 K HA -0.229 4.092 4.320 0.003 0.000 0.272 69 K C -0.853 175.846 176.600 0.165 0.000 0.973 69 K CA 0.412 56.798 56.287 0.165 0.000 0.749 69 K CB -1.545 31.033 32.500 0.131 0.000 1.403 69 K HN 0.321 nan 8.250 nan 0.000 0.456 70 A N 0.108 123.053 122.820 0.209 0.000 2.586 70 A HA 0.661 4.983 4.320 0.003 0.000 0.290 70 A C -1.812 175.789 177.584 0.029 0.000 1.086 70 A CA -0.978 51.103 52.037 0.074 0.000 0.665 70 A CB 1.124 20.127 19.000 0.004 0.000 1.279 70 A HN 0.183 nan 8.150 nan 0.000 0.423 71 L N 0.876 121.980 121.223 -0.199 0.000 2.260 71 L HA 0.749 5.090 4.340 0.003 0.000 0.289 71 L C -1.654 174.904 176.870 -0.520 0.000 1.057 71 L CA -0.157 54.552 54.840 -0.218 0.000 0.811 71 L CB -0.345 41.604 42.059 -0.183 0.000 1.184 71 L HN 0.426 nan 8.230 nan 0.000 0.429 72 F N 5.972 125.715 119.950 -0.345 0.000 2.460 72 F HA 0.527 5.055 4.527 0.002 0.000 0.341 72 F C -0.491 174.728 175.800 -0.968 0.000 1.130 72 F CA -0.504 57.060 58.000 -0.726 0.000 0.962 72 F CB 1.399 39.874 39.000 -0.875 0.000 1.171 72 F HN 0.204 nan 8.300 nan 0.000 0.436 73 L N 4.785 125.567 121.223 -0.736 0.000 2.325 73 L HA 0.565 4.907 4.340 0.003 0.000 0.281 73 L C -0.814 175.744 176.870 -0.520 0.000 1.004 73 L CA -0.439 54.060 54.840 -0.567 0.000 0.823 73 L CB 1.213 43.110 42.059 -0.270 0.000 1.236 73 L HN 0.509 nan 8.230 nan 0.000 0.415 74 F N 0.063 119.923 119.950 -0.150 0.000 2.541 74 F HA 0.413 4.941 4.527 0.002 0.000 0.331 74 F C 0.701 176.412 175.800 -0.148 0.000 1.057 74 F CA -1.018 56.889 58.000 -0.156 0.000 0.975 74 F CB 2.025 40.914 39.000 -0.184 0.000 1.246 74 F HN 0.307 nan 8.300 nan 0.000 0.484 75 S N 0.723 116.480 115.700 0.096 0.000 2.411 75 S HA 0.162 4.634 4.470 0.003 0.000 0.294 75 S C 0.528 175.014 174.600 -0.190 0.000 1.115 75 S CA -0.556 57.622 58.200 -0.037 0.000 1.071 75 S CB 0.599 63.788 63.200 -0.019 0.000 0.967 75 S HN 0.610 nan 8.310 nan 0.000 0.488 76 E N 3.121 123.123 120.200 -0.330 0.000 2.204 76 E HA -0.097 4.254 4.350 0.003 0.000 0.194 76 E C 1.843 178.278 176.600 -0.274 0.000 0.989 76 E CA 0.794 56.882 56.400 -0.520 0.000 0.824 76 E CB -0.062 28.918 29.700 -1.201 0.000 0.756 76 E HN 0.707 nan 8.360 nan 0.000 0.477 77 Q N 0.859 120.624 119.800 -0.058 0.000 2.119 77 Q HA -0.176 4.165 4.340 0.003 0.000 0.201 77 Q C 1.999 177.884 176.000 -0.193 0.000 0.972 77 Q CA 1.522 57.356 55.803 0.052 0.000 0.847 77 Q CB -0.089 28.814 28.738 0.274 0.000 0.903 77 Q HN 0.305 nan 8.270 nan 0.000 0.433 78 E N -0.192 119.650 120.200 -0.595 0.000 2.085 78 E HA -0.210 4.142 4.350 0.003 0.000 0.194 78 E C 1.875 178.291 176.600 -0.307 0.000 0.994 78 E CA 1.292 57.188 56.400 -0.840 0.000 0.801 78 E CB -0.203 28.957 29.700 -0.900 0.000 0.743 78 E HN 0.466 nan 8.360 nan 0.000 0.453 79 L N 0.351 121.453 121.223 -0.200 0.000 2.046 79 L HA -0.181 4.160 4.340 0.003 0.000 0.208 79 L C 2.709 179.665 176.870 0.144 0.000 1.077 79 L CA 0.831 55.657 54.840 -0.024 0.000 0.747 79 L CB -0.406 41.610 42.059 -0.071 0.000 0.896 79 L HN 0.075 nan 8.230 nan 0.000 0.432 80 V N 0.008 119.951 119.914 0.048 0.000 2.282 80 V HA -0.334 3.787 4.120 0.003 0.000 0.249 80 V C 2.050 178.258 176.094 0.190 0.000 1.057 80 V CA 2.129 64.546 62.300 0.194 0.000 1.032 80 V CB -0.523 31.366 31.823 0.110 0.000 0.645 80 V HN 0.460 nan 8.190 nan 0.000 0.447 81 D N -1.088 119.379 120.400 0.113 0.000 2.162 81 D HA -0.069 4.573 4.640 0.003 0.000 0.203 81 D C 1.880 178.243 176.300 0.105 0.000 0.967 81 D CA 1.498 55.573 54.000 0.125 0.000 0.840 81 D CB -0.150 40.758 40.800 0.179 0.000 0.972 81 D HN 0.504 nan 8.370 nan 0.000 0.482 82 c N -0.394 118.248 118.600 0.070 0.000 3.019 82 c HA 0.230 4.801 4.570 0.003 0.000 0.295 82 c C 1.281 175.408 174.090 0.060 0.000 1.256 82 c CA -0.686 55.676 56.329 0.056 0.000 1.706 82 c CB -0.254 42.267 42.510 0.018 0.000 2.153 82 c HN 0.111 nan 8.230 nan 0.000 0.618 83 S N 2.097 117.853 115.700 0.093 0.000 2.498 83 S HA 0.191 4.663 4.470 0.003 0.000 0.314 83 S C 1.258 175.879 174.600 0.035 0.000 1.141 83 S CA -0.123 58.125 58.200 0.080 0.000 1.087 83 S CB 0.210 63.504 63.200 0.158 0.000 1.178 83 S HN 0.488 nan 8.310 nan 0.000 0.533 84 V N 3.757 123.683 119.914 0.021 0.000 2.970 84 V HA 0.024 4.146 4.120 0.003 0.000 0.260 84 V C 1.825 177.904 176.094 -0.025 0.000 1.100 84 V CA 1.167 63.470 62.300 0.004 0.000 1.122 84 V CB -0.745 31.086 31.823 0.012 0.000 0.721 84 V HN 0.734 nan 8.190 nan 0.000 0.483 85 K N 0.825 121.202 120.400 -0.038 0.000 2.432 85 K HA 0.110 4.432 4.320 0.003 0.000 0.196 85 K C 0.492 177.016 176.600 -0.127 0.000 1.038 85 K CA 0.327 56.579 56.287 -0.059 0.000 0.986 85 K CB -0.057 32.419 32.500 -0.039 0.000 0.782 85 K HN 0.569 nan 8.250 nan 0.000 0.485 86 N N 0.221 118.786 118.700 -0.225 0.000 2.619 86 N HA 0.195 4.937 4.740 0.003 0.000 0.294 86 N C -0.463 174.885 175.510 -0.269 0.000 1.279 86 N CA -0.527 52.244 53.050 -0.465 0.000 0.867 86 N CB 1.022 38.821 38.487 -1.146 0.000 1.329 86 N HN -0.062 nan 8.380 nan 0.000 0.557 87 N N 0.163 118.694 118.700 -0.282 0.000 2.467 87 N HA 0.172 4.914 4.740 0.003 0.000 0.278 87 N C 1.023 176.652 175.510 0.199 0.000 1.306 87 N CA -0.048 52.988 53.050 -0.023 0.000 0.905 87 N CB 0.854 39.330 38.487 -0.018 0.000 1.236 87 N HN 0.807 nan 8.380 nan 0.000 0.509 88 G N 1.382 110.360 108.800 0.297 0.000 2.660 88 G HA2 -0.421 3.540 3.960 0.003 0.000 0.321 88 G HA3 -0.421 3.540 3.960 0.003 0.000 0.321 88 G C 1.115 176.308 174.900 0.487 0.000 1.246 88 G CA 0.741 46.115 45.100 0.457 0.000 1.000 88 G HN 0.417 nan 8.290 nan 0.000 0.550 89 c N -0.095 118.668 118.600 0.273 0.000 2.500 89 c HA 0.254 4.825 4.570 0.003 0.000 0.273 89 c C 2.324 176.392 174.090 -0.036 0.000 1.428 89 c CA 1.212 57.594 56.329 0.088 0.000 1.766 89 c CB -1.575 40.871 42.510 -0.106 0.000 1.817 89 c HN 0.474 nan 8.230 nan 0.000 0.543 90 Y N 1.291 121.667 120.300 0.128 0.000 2.546 90 Y HA 0.341 4.892 4.550 0.001 0.000 0.287 90 Y C 1.598 177.515 175.900 0.029 0.000 1.158 90 Y CA 0.945 59.081 58.100 0.060 0.000 1.307 90 Y CB -0.282 38.191 38.460 0.021 0.000 1.036 90 Y HN 0.398 nan 8.280 nan 0.000 0.532 91 G N -1.303 107.608 108.800 0.185 0.000 2.354 91 G HA2 0.393 4.355 3.960 0.003 0.000 0.582 91 G HA3 0.393 4.355 3.960 0.003 0.000 0.582 91 G C -0.479 174.087 174.900 -0.557 0.000 1.316 91 G CA -0.546 44.555 45.100 0.001 0.000 0.995 91 G HN 0.589 nan 8.290 nan 0.000 0.573 92 G N -1.944 106.316 108.800 -0.899 0.000 2.427 92 G HA2 0.722 4.683 3.960 0.003 0.000 0.306 92 G HA3 0.722 4.683 3.960 0.003 0.000 0.306 92 G C -2.020 172.302 174.900 -0.964 0.000 1.280 92 G CA -0.382 43.918 45.100 -1.333 0.000 0.837 92 G HN 1.227 nan 8.290 nan 0.000 0.482 93 Y N -0.949 119.106 120.300 -0.408 0.000 2.524 93 Y HA 0.481 5.033 4.550 0.003 0.000 0.347 93 Y C 1.375 177.166 175.900 -0.181 0.000 1.005 93 Y CA -0.857 57.128 58.100 -0.192 0.000 1.025 93 Y CB 2.285 40.635 38.460 -0.184 0.000 1.275 93 Y HN 0.388 nan 8.280 nan 0.000 0.460 94 I N 0.395 120.961 120.570 -0.008 0.000 2.179 94 I HA -0.277 3.895 4.170 0.003 0.000 0.242 94 I C 2.295 178.096 176.117 -0.527 0.000 1.088 94 I CA 2.210 63.348 61.300 -0.270 0.000 1.357 94 I CB -0.376 37.536 38.000 -0.146 0.000 1.051 94 I HN 0.874 nan 8.210 nan 0.000 0.409 95 T N -0.875 113.421 114.554 -0.429 0.000 2.708 95 T HA -0.162 4.190 4.350 0.003 0.000 0.266 95 T C 1.686 176.236 174.700 -0.250 0.000 1.037 95 T CA 1.743 63.559 62.100 -0.472 0.000 1.146 95 T CB -0.782 67.920 68.868 -0.277 0.000 0.865 95 T HN 0.218 nan 8.240 nan 0.000 0.435 96 N N 2.800 121.417 118.700 -0.138 0.000 2.061 96 N HA -0.012 4.729 4.740 0.003 0.000 0.193 96 N C 2.236 177.697 175.510 -0.082 0.000 1.030 96 N CA 1.696 54.700 53.050 -0.076 0.000 0.856 96 N CB -0.960 37.495 38.487 -0.052 0.000 1.023 96 N HN 0.639 nan 8.380 nan 0.000 0.424 97 A N 0.352 123.089 122.820 -0.138 0.000 1.883 97 A HA -0.122 4.199 4.320 0.003 0.000 0.217 97 A C 1.887 179.400 177.584 -0.118 0.000 1.186 97 A CA 1.281 53.271 52.037 -0.077 0.000 0.624 97 A CB -0.950 18.026 19.000 -0.039 0.000 0.822 97 A HN 0.203 nan 8.150 nan 0.000 0.444 98 F N 0.781 120.616 119.950 -0.191 0.000 2.134 98 F HA -0.125 4.404 4.527 0.003 0.000 0.299 98 F C 2.121 177.896 175.800 -0.043 0.000 1.097 98 F CA 1.186 59.047 58.000 -0.232 0.000 1.264 98 F CB -0.856 37.741 39.000 -0.671 0.000 1.001 98 F HN 0.218 nan 8.300 nan 0.000 0.479 99 D N 0.236 120.770 120.400 0.223 0.000 2.104 99 D HA -0.176 4.466 4.640 0.003 0.000 0.194 99 D C 1.846 178.273 176.300 0.210 0.000 0.994 99 D CA 1.611 55.827 54.000 0.358 0.000 0.830 99 D CB -0.473 40.505 40.800 0.298 0.000 0.959 99 D HN 0.208 nan 8.370 nan 0.000 0.452 100 D N -0.322 120.148 120.400 0.117 0.000 2.178 100 D HA -0.047 4.594 4.640 0.003 0.000 0.202 100 D C 2.190 178.516 176.300 0.043 0.000 0.974 100 D CA 0.337 54.382 54.000 0.074 0.000 0.841 100 D CB -0.180 40.653 40.800 0.055 0.000 0.953 100 D HN 0.234 nan 8.370 nan 0.000 0.478 101 M N -0.064 119.564 119.600 0.046 0.000 2.082 101 M HA -0.175 4.306 4.480 0.003 0.000 0.258 101 M C 2.136 178.418 176.300 -0.029 0.000 1.069 101 M CA 1.297 56.603 55.300 0.011 0.000 1.102 101 M CB -0.177 32.457 32.600 0.056 0.000 1.336 101 M HN 0.015 nan 8.290 nan 0.000 0.404 102 I N -0.061 120.475 120.570 -0.056 0.000 2.133 102 I HA -0.303 3.869 4.170 0.003 0.000 0.238 102 I C 1.930 177.972 176.117 -0.124 0.000 1.074 102 I CA 1.280 62.467 61.300 -0.188 0.000 1.342 102 I CB -0.602 37.072 38.000 -0.542 0.000 1.053 102 I HN 0.229 nan 8.210 nan 0.000 0.404 103 D N 0.841 121.220 120.400 -0.035 0.000 2.182 103 D HA -0.142 4.499 4.640 0.003 0.000 0.201 103 D C 2.199 178.508 176.300 0.014 0.000 0.986 103 D CA 1.296 55.317 54.000 0.034 0.000 0.847 103 D CB -0.271 40.593 40.800 0.106 0.000 0.942 103 D HN 0.306 nan 8.370 nan 0.000 0.467 104 L N -0.631 120.595 121.223 0.005 0.000 2.465 104 L HA 0.081 4.422 4.340 0.003 0.000 0.224 104 L C 1.572 178.432 176.870 -0.018 0.000 1.145 104 L CA 0.679 55.518 54.840 -0.002 0.000 0.834 104 L CB -0.121 41.934 42.059 -0.006 0.000 0.944 104 L HN 0.164 nan 8.230 nan 0.000 0.451 105 G N -0.714 108.065 108.800 -0.034 0.000 2.131 105 G HA2 0.014 3.975 3.960 0.003 0.000 0.223 105 G HA3 0.014 3.975 3.960 0.003 0.000 0.223 105 G C 0.484 175.347 174.900 -0.061 0.000 0.990 105 G CA -0.130 44.944 45.100 -0.045 0.000 0.671 105 G HN 0.871 nan 8.290 nan 0.000 0.521 106 G N -1.634 107.125 108.800 -0.068 0.000 2.423 106 G HA2 0.306 4.268 3.960 0.003 0.000 0.684 106 G HA3 0.306 4.268 3.960 0.003 0.000 0.684 106 G C -0.406 174.428 174.900 -0.109 0.000 1.309 106 G CA -0.412 44.633 45.100 -0.092 0.000 0.950 106 G HN 1.048 nan 8.290 nan 0.000 0.587 107 L N -0.571 120.548 121.223 -0.174 0.000 2.421 107 L HA 0.552 4.893 4.340 0.003 0.000 0.263 107 L C 0.837 177.687 176.870 -0.033 0.000 1.122 107 L CA -0.837 53.880 54.840 -0.204 0.000 0.804 107 L CB 1.285 43.038 42.059 -0.511 0.000 1.150 107 L HN 0.744 nan 8.230 nan 0.000 0.457 108 c N 0.237 118.852 118.600 0.026 0.000 2.351 108 c HA 0.406 4.977 4.570 0.003 0.000 0.359 108 c C 0.752 175.031 174.090 0.316 0.000 1.193 108 c CA -0.952 55.491 56.329 0.190 0.000 2.270 108 c CB 1.127 43.727 42.510 0.150 0.000 2.369 108 c HN 0.879 nan 8.230 nan 0.000 0.553 109 S N 1.131 117.066 115.700 0.392 0.000 2.579 109 S HA 0.028 4.499 4.470 0.003 0.000 0.275 109 S C 0.791 175.501 174.600 0.183 0.000 1.345 109 S CA -0.002 58.364 58.200 0.277 0.000 1.031 109 S CB 0.507 63.843 63.200 0.226 0.000 0.892 109 S HN 0.867 nan 8.310 nan 0.000 0.529 110 Q N 0.757 120.614 119.800 0.095 0.000 2.096 110 Q HA -0.195 4.146 4.340 0.003 0.000 0.204 110 Q C 0.936 176.995 176.000 0.098 0.000 0.982 110 Q CA 2.101 57.951 55.803 0.077 0.000 0.850 110 Q CB -0.215 28.527 28.738 0.006 0.000 0.901 110 Q HN 0.854 nan 8.270 nan 0.000 0.422 111 D N 0.302 120.745 120.400 0.073 0.000 2.178 111 D HA -0.123 4.519 4.640 0.003 0.000 0.202 111 D C 1.215 177.567 176.300 0.086 0.000 0.974 111 D CA 1.006 55.046 54.000 0.067 0.000 0.841 111 D CB -0.171 40.654 40.800 0.042 0.000 0.953 111 D HN 0.311 nan 8.370 nan 0.000 0.478 112 D N -1.072 119.402 120.400 0.123 0.000 2.224 112 D HA -0.108 4.534 4.640 0.003 0.000 0.205 112 D C 0.220 176.606 176.300 0.142 0.000 0.965 112 D CA 0.749 54.824 54.000 0.125 0.000 0.852 112 D CB 0.062 40.961 40.800 0.165 0.000 0.947 112 D HN 0.319 nan 8.370 nan 0.000 0.494 113 Y N -0.076 120.258 120.300 0.058 0.000 2.513 113 Y HA 0.256 4.807 4.550 0.002 0.000 0.341 113 Y C -2.544 173.392 175.900 0.060 0.000 1.075 113 Y CA -2.206 55.925 58.100 0.053 0.000 1.190 113 Y CB 1.400 39.892 38.460 0.053 0.000 1.111 113 Y HN -0.159 nan 8.280 nan 0.000 0.644 114 P HA -0.040 nan 4.420 nan 0.000 0.272 114 P C -1.108 176.337 177.300 0.242 0.000 1.240 114 P CA 0.102 63.315 63.100 0.188 0.000 0.791 114 P CB 0.686 32.449 31.700 0.105 0.000 0.978 115 Y N 1.735 122.094 120.300 0.098 0.000 2.359 115 Y HA 0.283 4.835 4.550 0.003 0.000 0.334 115 Y C 0.939 176.892 175.900 0.088 0.000 1.058 115 Y CA -0.055 58.105 58.100 0.101 0.000 1.244 115 Y CB 0.423 38.958 38.460 0.124 0.000 1.187 115 Y HN 0.140 nan 8.280 nan 0.000 0.510 116 V N 2.314 121.959 119.914 -0.448 0.000 3.252 116 V HA 0.224 4.346 4.120 0.003 0.000 0.320 116 V C 0.795 176.589 176.094 -0.500 0.000 1.459 116 V CA 0.266 62.354 62.300 -0.354 0.000 1.095 116 V CB -1.107 30.628 31.823 -0.147 0.000 0.997 116 V HN 1.094 nan 8.190 nan 0.000 0.469 117 S N 2.912 117.971 115.700 -1.068 0.000 4.137 117 S HA -0.451 4.021 4.470 0.003 0.000 0.550 117 S C 1.142 175.604 174.600 -0.230 0.000 1.887 117 S CA 2.286 60.112 58.200 -0.623 0.000 4.230 117 S CB -2.244 60.793 63.200 -0.271 0.000 0.378 117 S HN 1.387 nan 8.310 nan 0.000 0.490 118 N N 2.484 121.106 118.700 -0.131 0.000 2.521 118 N HA 0.256 4.998 4.740 0.003 0.000 0.188 118 N C 0.367 175.845 175.510 -0.055 0.000 1.146 118 N CA 0.615 53.620 53.050 -0.076 0.000 0.893 118 N CB -0.781 37.663 38.487 -0.071 0.000 0.975 118 N HN 0.764 nan 8.380 nan 0.000 0.451 119 L N 2.272 123.450 121.223 -0.074 0.000 2.500 119 L HA 0.303 4.644 4.340 0.003 0.000 0.272 119 L C -2.347 174.512 176.870 -0.018 0.000 1.149 119 L CA -1.897 52.916 54.840 -0.045 0.000 0.897 119 L CB -0.127 41.897 42.059 -0.059 0.000 1.178 119 L HN -0.015 nan 8.230 nan 0.000 0.473 120 P HA 0.183 nan 4.420 nan 0.000 0.268 120 P C -1.277 176.039 177.300 0.026 0.000 1.204 120 P CA -0.022 63.096 63.100 0.030 0.000 0.768 120 P CB 0.510 32.233 31.700 0.038 0.000 0.842 121 E N 1.366 121.593 120.200 0.045 0.000 2.304 121 E HA 0.268 4.619 4.350 0.003 0.000 0.277 121 E C -0.903 175.741 176.600 0.074 0.000 0.898 121 E CA -0.538 55.891 56.400 0.048 0.000 0.764 121 E CB 1.250 30.984 29.700 0.057 0.000 1.216 121 E HN 0.246 nan 8.360 nan 0.000 0.419 122 T N 1.990 116.579 114.554 0.058 0.000 2.898 122 T HA 0.019 4.370 4.350 0.003 0.000 0.301 122 T C -0.021 174.747 174.700 0.113 0.000 1.049 122 T CA -0.266 61.876 62.100 0.069 0.000 1.095 122 T CB 0.638 69.532 68.868 0.043 0.000 0.976 122 T HN 0.553 nan 8.240 nan 0.000 0.539 123 c N 4.196 122.869 118.600 0.122 0.000 2.627 123 c HA 0.441 5.013 4.570 0.003 0.000 0.404 123 c C 0.351 174.530 174.090 0.148 0.000 1.340 123 c CA -0.462 55.968 56.329 0.168 0.000 1.758 123 c CB -1.538 41.041 42.510 0.115 0.000 2.501 123 c HN 0.864 nan 8.230 nan 0.000 0.588 124 N N 4.828 123.655 118.700 0.211 0.000 2.685 124 N HA 0.275 5.017 4.740 0.003 0.000 0.252 124 N C 0.173 175.798 175.510 0.191 0.000 1.261 124 N CA -0.410 52.717 53.050 0.128 0.000 0.768 124 N CB 0.522 39.027 38.487 0.029 0.000 1.304 124 N HN 0.730 nan 8.380 nan 0.000 0.536 125 L N 1.619 122.943 121.223 0.168 0.000 2.465 125 L HA 0.075 4.417 4.340 0.003 0.000 0.224 125 L C 1.755 178.689 176.870 0.105 0.000 1.145 125 L CA 0.627 55.565 54.840 0.162 0.000 0.834 125 L CB 0.003 42.119 42.059 0.095 0.000 0.944 125 L HN 0.365 nan 8.230 nan 0.000 0.451 126 K N 0.287 120.729 120.400 0.070 0.000 2.362 126 K HA -0.114 4.207 4.320 0.003 0.000 0.200 126 K C 1.989 178.609 176.600 0.034 0.000 1.046 126 K CA 0.832 57.143 56.287 0.041 0.000 0.952 126 K CB -0.053 32.461 32.500 0.024 0.000 0.753 126 K HN 0.341 nan 8.250 nan 0.000 0.466 127 R N 0.157 120.676 120.500 0.032 0.000 2.189 127 R HA 0.006 4.348 4.340 0.003 0.000 0.218 127 R C 0.580 176.919 176.300 0.066 0.000 1.074 127 R CA 0.303 56.405 56.100 0.002 0.000 0.991 127 R CB -0.253 29.972 30.300 -0.126 0.000 0.883 127 R HN 0.088 nan 8.270 nan 0.000 0.457 128 c N 1.886 120.559 118.600 0.122 0.000 2.499 128 c HA 0.205 4.777 4.570 0.003 0.000 0.386 128 c C 1.235 175.368 174.090 0.071 0.000 1.293 128 c CA -1.120 55.286 56.329 0.128 0.000 1.884 128 c CB 0.336 42.930 42.510 0.140 0.000 2.509 128 c HN 0.460 nan 8.230 nan 0.000 0.566 129 N N 1.730 120.471 118.700 0.069 0.000 2.272 129 N HA -0.001 4.741 4.740 0.003 0.000 0.195 129 N C 0.518 176.031 175.510 0.004 0.000 1.048 129 N CA 0.509 53.582 53.050 0.039 0.000 0.912 129 N CB -0.293 38.223 38.487 0.049 0.000 1.096 129 N HN 0.789 nan 8.380 nan 0.000 0.471 130 E N 0.826 121.025 120.200 -0.002 0.000 2.319 130 E HA 0.224 4.575 4.350 0.003 0.000 0.268 130 E C -0.501 175.919 176.600 -0.300 0.000 1.050 130 E CA -0.458 55.848 56.400 -0.157 0.000 0.878 130 E CB 0.822 30.427 29.700 -0.158 0.000 1.066 130 E HN 0.034 nan 8.360 nan 0.000 0.406 131 R N 2.367 122.558 120.500 -0.516 0.000 2.750 131 R HA 0.350 4.692 4.340 0.003 0.000 0.281 131 R C -1.437 174.450 176.300 -0.688 0.000 0.972 131 R CA -0.804 55.034 56.100 -0.436 0.000 0.912 131 R CB 1.323 31.506 30.300 -0.196 0.000 1.187 131 R HN 0.554 nan 8.270 nan 0.000 0.464 132 Y N 0.216 120.425 120.300 -0.153 0.000 2.327 132 Y HA 0.220 4.771 4.550 0.002 0.000 0.325 132 Y C 0.706 176.478 175.900 -0.213 0.000 0.999 132 Y CA -0.737 57.231 58.100 -0.220 0.000 1.195 132 Y CB 1.958 40.066 38.460 -0.586 0.000 1.132 132 Y HN 0.544 nan 8.280 nan 0.000 0.455 133 T N 1.497 116.090 114.554 0.065 0.000 2.902 133 T HA 0.814 5.166 4.350 0.003 0.000 0.280 133 T C -0.125 174.616 174.700 0.068 0.000 0.992 133 T CA -0.726 61.382 62.100 0.014 0.000 1.015 133 T CB 1.372 70.227 68.868 -0.021 0.000 1.044 133 T HN 0.590 nan 8.240 nan 0.000 0.520 134 I N -1.575 118.991 120.570 -0.006 0.000 2.910 134 I HA 0.616 4.787 4.170 0.003 0.000 0.310 134 I C 0.849 176.922 176.117 -0.074 0.000 1.043 134 I CA -1.322 59.957 61.300 -0.035 0.000 1.053 134 I CB 2.303 40.277 38.000 -0.043 0.000 1.242 134 I HN 0.723 nan 8.210 nan 0.000 0.452 135 K N 1.844 122.198 120.400 -0.078 0.000 2.168 135 K HA 0.195 4.517 4.320 0.003 0.000 0.201 135 K C 0.405 176.961 176.600 -0.074 0.000 1.049 135 K CA 1.083 57.324 56.287 -0.076 0.000 0.974 135 K CB 0.283 32.751 32.500 -0.054 0.000 0.792 135 K HN 0.958 nan 8.250 nan 0.000 0.463 136 S N -1.814 113.853 115.700 -0.055 0.000 2.724 136 S HA 0.398 4.869 4.470 0.003 0.000 0.278 136 S C -1.489 173.104 174.600 -0.012 0.000 1.190 136 S CA -1.006 57.170 58.200 -0.041 0.000 0.860 136 S CB 0.737 63.900 63.200 -0.062 0.000 1.206 136 S HN 0.258 nan 8.310 nan 0.000 0.507 137 Y N -1.882 118.355 120.300 -0.105 0.000 2.597 137 Y HA 0.886 5.437 4.550 0.003 0.000 0.340 137 Y C -1.342 174.571 175.900 0.021 0.000 1.097 137 Y CA -1.376 56.622 58.100 -0.170 0.000 1.037 137 Y CB 1.226 39.438 38.460 -0.414 0.000 1.305 137 Y HN 0.821 nan 8.280 nan 0.000 0.463 138 V N 1.801 121.852 119.914 0.227 0.000 2.638 138 V HA 0.547 4.668 4.120 0.003 0.000 0.306 138 V C -0.644 175.639 176.094 0.315 0.000 1.052 138 V CA -0.494 61.931 62.300 0.208 0.000 0.885 138 V CB 1.844 33.735 31.823 0.114 0.000 0.999 138 V HN 1.030 nan 8.190 nan 0.000 0.424 139 S N 7.097 122.948 115.700 0.252 0.000 2.531 139 S HA 0.451 4.922 4.470 0.003 0.000 0.279 139 S C -0.294 174.249 174.600 -0.096 0.000 1.305 139 S CA -0.552 57.575 58.200 -0.121 0.000 1.058 139 S CB 0.040 63.185 63.200 -0.092 0.000 0.899 139 S HN 0.533 nan 8.310 nan 0.000 0.493 140 I N 7.273 127.720 120.570 -0.205 0.000 2.304 140 I HA 0.354 4.526 4.170 0.003 0.000 0.291 140 I C -2.084 173.952 176.117 -0.136 0.000 1.018 140 I CA -2.987 58.196 61.300 -0.195 0.000 1.260 140 I CB 0.401 38.330 38.000 -0.119 0.000 1.390 140 I HN 0.417 nan 8.210 nan 0.000 0.475 141 P HA 0.081 nan 4.420 nan 0.000 0.268 141 P C 0.460 177.646 177.300 -0.191 0.000 1.208 141 P CA -0.079 62.896 63.100 -0.209 0.000 0.777 141 P CB 0.948 32.486 31.700 -0.270 0.000 0.875 142 D N 0.901 121.133 120.400 -0.281 0.000 2.264 142 D HA -0.133 4.509 4.640 0.003 0.000 0.208 142 D C 0.845 176.745 176.300 -0.666 0.000 0.966 142 D CA 1.182 54.828 54.000 -0.591 0.000 0.864 142 D CB -0.228 40.329 40.800 -0.406 0.000 0.933 142 D HN 0.552 nan 8.370 nan 0.000 0.499 143 D N -0.149 119.972 120.400 -0.464 0.000 2.325 143 D HA -0.040 4.602 4.640 0.003 0.000 0.225 143 D C 0.848 177.100 176.300 -0.079 0.000 1.096 143 D CA 0.117 53.861 54.000 -0.426 0.000 0.844 143 D CB 0.230 40.626 40.800 -0.672 0.000 0.925 143 D HN -0.055 nan 8.370 nan 0.000 0.513 144 K N -0.237 120.095 120.400 -0.112 0.000 2.533 144 K HA 0.146 4.467 4.320 0.003 0.000 0.202 144 K C 0.726 177.441 176.600 0.192 0.000 1.096 144 K CA -0.464 55.826 56.287 0.005 0.000 1.056 144 K CB -0.043 32.299 32.500 -0.263 0.000 0.890 144 K HN -0.019 nan 8.250 nan 0.000 0.552 145 F N 2.063 122.010 119.950 -0.005 0.000 2.134 145 F HA -0.065 4.463 4.527 0.002 0.000 0.299 145 F C 1.886 177.750 175.800 0.107 0.000 1.097 145 F CA 1.057 59.061 58.000 0.007 0.000 1.264 145 F CB -0.308 38.640 39.000 -0.087 0.000 1.001 145 F HN -0.002 nan 8.300 nan 0.000 0.479 146 K N 0.007 120.561 120.400 0.256 0.000 2.057 146 K HA -0.189 4.132 4.320 0.003 0.000 0.206 146 K C 2.021 178.713 176.600 0.153 0.000 1.050 146 K CA 1.376 57.666 56.287 0.006 0.000 0.935 146 K CB -0.319 31.884 32.500 -0.496 0.000 0.715 146 K HN 0.273 nan 8.250 nan 0.000 0.439 147 E N 1.048 121.366 120.200 0.197 0.000 2.051 147 E HA -0.214 4.137 4.350 0.003 0.000 0.192 147 E C 2.009 178.846 176.600 0.395 0.000 0.991 147 E CA 1.146 57.741 56.400 0.324 0.000 0.799 147 E CB -0.054 29.859 29.700 0.354 0.000 0.748 147 E HN 0.290 nan 8.360 nan 0.000 0.449 148 A N 1.174 124.222 122.820 0.381 0.000 1.865 148 A HA -0.189 4.133 4.320 0.003 0.000 0.217 148 A C 2.151 179.909 177.584 0.289 0.000 1.191 148 A CA 1.284 53.538 52.037 0.361 0.000 0.623 148 A CB -0.769 18.396 19.000 0.275 0.000 0.826 148 A HN 0.350 nan 8.150 nan 0.000 0.444 149 L N -0.419 120.987 121.223 0.305 0.000 2.013 149 L HA -0.167 4.175 4.340 0.003 0.000 0.212 149 L C 2.534 179.686 176.870 0.469 0.000 1.073 149 L CA 2.369 57.466 54.840 0.429 0.000 0.753 149 L CB -1.125 41.246 42.059 0.520 0.000 0.890 149 L HN 0.506 nan 8.230 nan 0.000 0.432 150 R N -1.313 119.276 120.500 0.148 0.000 2.073 150 R HA -0.177 4.165 4.340 0.003 0.000 0.234 150 R C 2.071 178.138 176.300 -0.389 0.000 1.134 150 R CA 1.870 57.711 56.100 -0.432 0.000 0.952 150 R CB -0.519 29.297 30.300 -0.806 0.000 0.850 150 R HN 0.462 nan 8.270 nan 0.000 0.433 151 Y N -1.920 118.486 120.300 0.177 0.000 2.507 151 Y HA 0.175 4.727 4.550 0.003 0.000 0.263 151 Y C 1.315 177.331 175.900 0.192 0.000 1.093 151 Y CA -0.277 57.928 58.100 0.175 0.000 1.285 151 Y CB 0.439 38.973 38.460 0.124 0.000 1.115 151 Y HN -0.033 nan 8.280 nan 0.000 0.533 152 L N -1.287 120.082 121.223 0.243 0.000 2.349 152 L HA 0.486 4.827 4.340 0.003 0.000 0.200 152 L C 1.056 177.921 176.870 -0.009 0.000 1.064 152 L CA 1.311 56.148 54.840 -0.006 0.000 0.821 152 L CB -0.450 41.570 42.059 -0.065 0.000 1.027 152 L HN 0.207 nan 8.230 nan 0.000 0.476 153 G N -2.006 106.841 108.800 0.077 0.000 2.359 153 G HA2 0.063 4.024 3.960 0.003 0.000 0.303 153 G HA3 0.063 4.024 3.960 0.003 0.000 0.303 153 G C -2.976 171.867 174.900 -0.095 0.000 1.293 153 G CA -1.020 43.961 45.100 -0.198 0.000 0.964 153 G HN -0.158 nan 8.290 nan 0.000 0.531 154 P HA 0.389 nan 4.420 nan 0.000 0.266 154 P C -0.167 177.113 177.300 -0.032 0.000 1.193 154 P CA 0.160 63.226 63.100 -0.057 0.000 0.770 154 P CB 0.379 32.027 31.700 -0.087 0.000 0.836 155 I N 0.673 121.225 120.570 -0.030 0.000 2.406 155 I HA 0.215 4.387 4.170 0.003 0.000 0.290 155 I C 0.497 176.586 176.117 -0.047 0.000 0.999 155 I CA -0.783 60.477 61.300 -0.067 0.000 1.124 155 I CB 1.788 39.651 38.000 -0.229 0.000 1.289 155 I HN 0.205 nan 8.210 nan 0.000 0.441 156 S N 7.683 123.413 115.700 0.049 0.000 2.455 156 S HA 0.517 4.989 4.470 0.003 0.000 0.278 156 S C -0.405 174.206 174.600 0.018 0.000 1.216 156 S CA -0.424 57.810 58.200 0.057 0.000 1.055 156 S CB -0.278 63.031 63.200 0.181 0.000 0.939 156 S HN 0.495 nan 8.310 nan 0.000 0.494 157 I N 2.193 122.723 120.570 -0.067 0.000 2.730 157 I HA 0.693 4.864 4.170 0.003 0.000 0.298 157 I C 0.003 176.071 176.117 -0.083 0.000 1.089 157 I CA -0.974 60.270 61.300 -0.092 0.000 1.041 157 I CB 2.231 40.114 38.000 -0.195 0.000 1.235 157 I HN 0.535 nan 8.210 nan 0.000 0.423 158 S N 5.319 120.999 115.700 -0.033 0.000 2.614 158 S HA 0.754 5.226 4.470 0.003 0.000 0.265 158 S C -0.410 174.143 174.600 -0.079 0.000 1.303 158 S CA -0.525 57.652 58.200 -0.039 0.000 1.000 158 S CB 1.641 64.859 63.200 0.030 0.000 0.935 158 S HN 0.826 nan 8.310 nan 0.000 0.551 159 I N -0.332 120.178 120.570 -0.100 0.000 2.841 159 I HA 0.582 4.753 4.170 0.003 0.000 0.298 159 I C -1.202 174.850 176.117 -0.107 0.000 1.304 159 I CA -1.082 60.136 61.300 -0.138 0.000 1.019 159 I CB 1.874 39.712 38.000 -0.270 0.000 1.282 159 I HN 0.908 nan 8.210 nan 0.000 0.432 160 A N 6.189 128.946 122.820 -0.104 0.000 2.478 160 A HA 0.779 5.101 4.320 0.003 0.000 0.327 160 A C -0.076 177.420 177.584 -0.146 0.000 1.431 160 A CA -0.183 51.810 52.037 -0.073 0.000 1.014 160 A CB -0.076 18.911 19.000 -0.021 0.000 1.143 160 A HN 0.800 nan 8.150 nan 0.000 0.532 161 A N 2.699 125.417 122.820 -0.169 0.000 2.331 161 A HA 0.664 4.985 4.320 0.003 0.000 0.283 161 A C 0.815 178.394 177.584 -0.010 0.000 1.142 161 A CA 0.184 52.078 52.037 -0.238 0.000 0.812 161 A CB 0.228 19.127 19.000 -0.168 0.000 1.074 161 A HN 1.441 nan 8.150 nan 0.000 0.497 162 S N 1.126 116.889 115.700 0.105 0.000 0.000 162 S HA 0.411 4.882 4.470 0.003 0.000 0.000 162 S C 0.129 174.800 174.600 0.119 0.000 0.000 162 S CA -0.369 57.909 58.200 0.130 0.000 0.000 162 S CB 0.781 64.090 63.200 0.181 0.000 0.000 162 S HN 0.575 nan 8.310 nan 0.000 0.000 163 D N 0.832 121.245 120.400 0.022 0.000 2.144 163 D HA -0.083 4.559 4.640 0.003 0.000 0.200 163 D C 1.132 177.352 176.300 -0.132 0.000 0.978 163 D CA 1.152 55.040 54.000 -0.188 0.000 0.833 163 D CB -0.538 40.215 40.800 -0.078 0.000 0.961 163 D HN 0.540 nan 8.370 nan 0.000 0.470 164 D N 0.073 120.570 120.400 0.161 0.000 2.149 164 D HA -0.153 4.489 4.640 0.003 0.000 0.198 164 D C 1.797 178.391 176.300 0.490 0.000 0.990 164 D CA 0.468 54.660 54.000 0.320 0.000 0.839 164 D CB -0.447 40.536 40.800 0.304 0.000 0.948 164 D HN 0.208 nan 8.370 nan 0.000 0.460 165 F N 1.344 121.505 119.950 0.352 0.000 2.146 165 F HA -0.064 4.464 4.527 0.002 0.000 0.298 165 F C 2.259 178.432 175.800 0.621 0.000 1.096 165 F CA 1.240 59.487 58.000 0.411 0.000 1.275 165 F CB -0.074 39.087 39.000 0.268 0.000 1.008 165 F HN -0.076 nan 8.300 nan 0.000 0.480 166 A N -0.130 122.953 122.820 0.438 0.000 1.908 166 A HA -0.199 4.123 4.320 0.003 0.000 0.218 166 A C 1.872 179.637 177.584 0.302 0.000 1.181 166 A CA 1.705 53.811 52.037 0.115 0.000 0.627 166 A CB -1.443 17.204 19.000 -0.588 0.000 0.818 166 A HN 0.504 nan 8.150 nan 0.000 0.445 167 F N -2.656 117.521 119.950 0.379 0.000 2.660 167 F HA 0.203 4.731 4.527 0.002 0.000 0.302 167 F C 0.569 176.471 175.800 0.169 0.000 1.103 167 F CA -0.814 57.325 58.000 0.232 0.000 1.340 167 F CB -0.063 39.027 39.000 0.149 0.000 1.048 167 F HN 0.274 nan 8.300 nan 0.000 0.551 168 Y N 2.501 122.904 120.300 0.171 0.000 2.544 168 Y HA 0.121 4.672 4.550 0.002 0.000 0.330 168 Y C 0.960 176.571 175.900 -0.481 0.000 1.136 168 Y CA -0.107 57.897 58.100 -0.160 0.000 1.417 168 Y CB 0.353 38.607 38.460 -0.343 0.000 1.229 168 Y HN -0.070 nan 8.280 nan 0.000 0.532 169 R N 4.511 124.485 120.500 -0.877 0.000 2.629 169 R HA 0.329 4.671 4.340 0.003 0.000 0.386 169 R C -0.034 175.752 176.300 -0.856 0.000 1.071 169 R CA 0.266 55.915 56.100 -0.750 0.000 1.104 169 R CB 0.303 30.405 30.300 -0.330 0.000 1.370 169 R HN 1.031 nan 8.270 nan 0.000 0.574 170 G N -0.824 107.049 108.800 -1.545 0.000 2.462 170 G HA2 0.270 4.231 3.960 0.003 0.000 0.685 170 G HA3 0.270 4.231 3.960 0.003 0.000 0.685 170 G C -0.072 174.606 174.900 -0.370 0.000 1.295 170 G CA -0.190 44.379 45.100 -0.884 0.000 0.941 170 G HN 0.543 nan 8.290 nan 0.000 0.554 171 G N -1.403 107.362 108.800 -0.059 0.000 2.660 171 G HA2 0.371 4.332 3.960 0.003 0.000 0.247 171 G HA3 0.371 4.332 3.960 0.003 0.000 0.247 171 G C -0.107 174.939 174.900 0.244 0.000 1.328 171 G CA 0.198 45.349 45.100 0.086 0.000 0.884 171 G HN 2.168 nan 8.290 nan 0.000 0.531 172 F N 1.154 121.148 119.950 0.074 0.000 2.472 172 F HA 0.592 5.121 4.527 0.003 0.000 0.364 172 F C 0.608 176.498 175.800 0.151 0.000 1.090 172 F CA -0.721 57.304 58.000 0.041 0.000 1.188 172 F CB 0.299 39.251 39.000 -0.080 0.000 1.105 172 F HN 0.596 nan 8.300 nan 0.000 0.536 173 Y N 7.337 127.330 120.300 -0.511 0.000 2.496 173 Y HA 0.115 4.667 4.550 0.002 0.000 0.334 173 Y C 0.772 176.481 175.900 -0.319 0.000 1.080 173 Y CA -0.197 57.697 58.100 -0.342 0.000 1.355 173 Y CB 0.414 38.607 38.460 -0.445 0.000 1.193 173 Y HN 0.718 nan 8.280 nan 0.000 0.523 174 D N 3.292 123.399 120.400 -0.488 0.000 2.535 174 D HA 0.168 4.809 4.640 0.003 0.000 0.229 174 D C 0.587 176.587 176.300 -0.500 0.000 1.238 174 D CA -0.117 53.692 54.000 -0.318 0.000 0.824 174 D CB -0.137 40.678 40.800 0.024 0.000 1.045 174 D HN 0.639 nan 8.370 nan 0.000 0.500 175 G N 0.089 108.182 108.800 -1.179 0.000 2.580 175 G HA2 0.292 4.254 3.960 0.003 0.000 0.278 175 G HA3 0.292 4.254 3.960 0.003 0.000 0.278 175 G C -0.052 174.714 174.900 -0.223 0.000 1.212 175 G CA -0.524 44.211 45.100 -0.608 0.000 0.939 175 G HN 0.086 nan 8.290 nan 0.000 0.513 176 E N -1.530 118.685 120.200 0.026 0.000 2.392 176 E HA 0.270 4.621 4.350 0.003 0.000 0.256 176 E C -0.314 176.403 176.600 0.195 0.000 1.145 176 E CA -0.207 56.252 56.400 0.098 0.000 0.929 176 E CB 0.929 30.685 29.700 0.092 0.000 0.998 176 E HN 0.315 nan 8.360 nan 0.000 0.442 177 c N 0.829 119.519 118.600 0.149 0.000 2.401 177 c HA 0.584 5.155 4.570 0.003 0.000 0.356 177 c C 0.869 175.009 174.090 0.084 0.000 1.192 177 c CA -0.632 55.776 56.329 0.132 0.000 2.028 177 c CB 1.020 43.594 42.510 0.107 0.000 2.344 177 c HN 0.830 nan 8.230 nan 0.000 0.525 178 G N 0.206 109.034 108.800 0.048 0.000 2.616 178 G HA2 0.471 4.432 3.960 0.003 0.000 0.268 178 G HA3 0.471 4.432 3.960 0.003 0.000 0.268 178 G C 0.748 175.667 174.900 0.032 0.000 1.213 178 G CA 0.409 45.530 45.100 0.034 0.000 0.926 178 G HN 1.056 nan 8.290 nan 0.000 0.523 179 A N 0.319 123.158 122.820 0.031 0.000 1.826 179 A HA 0.526 4.847 4.320 0.003 0.000 0.214 179 A C 1.647 179.247 177.584 0.026 0.000 1.212 179 A CA 1.933 53.988 52.037 0.030 0.000 0.605 179 A CB -0.787 18.231 19.000 0.029 0.000 0.861 179 A HN 1.560 nan 8.150 nan 0.000 0.447 180 A N -0.665 122.170 122.820 0.025 0.000 2.311 180 A HA 0.665 4.987 4.320 0.003 0.000 0.334 180 A C -2.821 174.777 177.584 0.024 0.000 1.139 180 A CA -1.947 50.106 52.037 0.027 0.000 0.830 180 A CB 0.172 19.191 19.000 0.032 0.000 1.234 180 A HN 0.204 nan 8.150 nan 0.000 0.483 181 P HA 0.135 nan 4.420 nan 0.000 0.264 181 P C -0.375 176.947 177.300 0.037 0.000 1.193 181 P CA 0.370 63.486 63.100 0.027 0.000 0.763 181 P CB 0.396 32.121 31.700 0.042 0.000 0.810 182 N N 0.391 119.116 118.700 0.042 0.000 2.039 182 N HA 0.070 4.812 4.740 0.003 0.000 0.228 182 N C -0.592 174.994 175.510 0.127 0.000 1.369 182 N CA -0.015 53.070 53.050 0.058 0.000 0.806 182 N CB -0.038 38.472 38.487 0.037 0.000 1.190 182 N HN 0.383 nan 8.380 nan 0.000 0.506 183 H N 0.254 119.308 119.070 -0.027 0.000 3.014 183 H HA 0.803 5.361 4.556 0.003 0.000 0.337 183 H C -1.903 173.390 175.328 -0.058 0.000 1.320 183 H CA -0.455 55.573 56.048 -0.033 0.000 1.128 183 H CB 1.772 31.488 29.762 -0.077 0.000 1.862 183 H HN 0.241 nan 8.280 nan 0.000 0.536 184 A N 2.416 125.014 122.820 -0.369 0.000 2.381 184 A HA 0.715 5.036 4.320 0.003 0.000 0.299 184 A C -0.939 176.272 177.584 -0.622 0.000 1.049 184 A CA 0.120 51.958 52.037 -0.332 0.000 0.715 184 A CB 0.577 19.532 19.000 -0.075 0.000 1.222 184 A HN 1.005 nan 8.150 nan 0.000 0.428 185 V N -0.277 119.362 119.914 -0.458 0.000 3.076 185 V HA 0.833 4.955 4.120 0.003 0.000 0.311 185 V C -0.813 175.156 176.094 -0.208 0.000 1.346 185 V CA -1.030 61.027 62.300 -0.406 0.000 1.056 185 V CB 1.491 33.052 31.823 -0.436 0.000 1.093 185 V HN 0.739 nan 8.190 nan 0.000 0.468 186 I N 0.915 121.400 120.570 -0.141 0.000 2.533 186 I HA 0.470 4.642 4.170 0.003 0.000 0.290 186 I C -0.952 175.161 176.117 -0.007 0.000 1.056 186 I CA -0.520 60.743 61.300 -0.062 0.000 1.057 186 I CB 2.047 40.033 38.000 -0.023 0.000 1.240 186 I HN 0.449 nan 8.210 nan 0.000 0.423 187 L N 6.222 127.431 121.223 -0.024 0.000 2.290 187 L HA 0.281 4.622 4.340 0.003 0.000 0.284 187 L C 0.955 177.914 176.870 0.149 0.000 1.078 187 L CA -0.320 54.545 54.840 0.043 0.000 0.815 187 L CB 1.362 43.359 42.059 -0.103 0.000 1.162 187 L HN 0.600 nan 8.230 nan 0.000 0.435 188 V N -0.592 119.474 119.914 0.253 0.000 3.477 188 V HA 0.688 4.809 4.120 0.003 0.000 0.297 188 V C 0.496 176.832 176.094 0.402 0.000 1.433 188 V CA 0.462 62.959 62.300 0.328 0.000 1.052 188 V CB 0.171 32.179 31.823 0.309 0.000 0.895 188 V HN 0.842 nan 8.190 nan 0.000 0.438 189 G N 0.057 109.072 108.800 0.359 0.000 2.321 189 G HA2 0.533 4.494 3.960 0.003 0.000 0.296 189 G HA3 0.533 4.494 3.960 0.003 0.000 0.296 189 G C -1.729 173.390 174.900 0.366 0.000 1.287 189 G CA -0.154 45.098 45.100 0.253 0.000 0.846 189 G HN 0.898 nan 8.290 nan 0.000 0.508 190 Y N -2.079 118.292 120.300 0.117 0.000 2.625 190 Y HA 0.909 5.460 4.550 0.002 0.000 0.338 190 Y C 0.250 175.979 175.900 -0.285 0.000 1.123 190 Y CA -0.799 57.251 58.100 -0.084 0.000 1.046 190 Y CB 1.520 39.900 38.460 -0.133 0.000 1.299 190 Y HN 1.464 nan 8.280 nan 0.000 0.464 191 G N 1.126 109.572 108.800 -0.590 0.000 2.663 191 G HA2 0.579 4.540 3.960 0.003 0.000 0.299 191 G HA3 0.579 4.540 3.960 0.003 0.000 0.299 191 G C -2.195 172.234 174.900 -0.784 0.000 1.372 191 G CA -1.104 43.575 45.100 -0.702 0.000 0.781 191 G HN 0.750 nan 8.290 nan 0.000 0.491 192 M N 0.927 120.332 119.600 -0.324 0.000 2.277 192 M HA 0.440 4.921 4.480 0.003 0.000 0.282 192 M C -1.687 174.677 176.300 0.107 0.000 1.074 192 M CA -0.625 54.587 55.300 -0.146 0.000 0.954 192 M CB 2.063 34.461 32.600 -0.336 0.000 1.672 192 M HN 0.784 nan 8.290 nan 0.000 0.471 193 K N 2.127 122.689 120.400 0.269 0.000 2.443 193 K HA 0.633 4.954 4.320 0.003 0.000 0.251 193 K C -1.359 175.314 176.600 0.121 0.000 0.972 193 K CA -1.005 55.388 56.287 0.177 0.000 0.833 193 K CB 1.875 34.497 32.500 0.204 0.000 1.317 193 K HN 0.381 nan 8.250 nan 0.000 0.441 194 D N 1.789 122.225 120.400 0.061 0.000 2.343 194 D HA 0.294 4.935 4.640 0.003 0.000 0.255 194 D C -0.330 175.989 176.300 0.032 0.000 1.187 194 D CA 0.148 54.174 54.000 0.043 0.000 0.875 194 D CB 0.672 41.487 40.800 0.024 0.000 1.136 194 D HN 0.386 nan 8.370 nan 0.000 0.469 195 I N 2.400 122.983 120.570 0.021 0.000 2.533 195 I HA 0.103 4.274 4.170 0.003 0.000 0.290 195 I C -0.448 175.645 176.117 -0.040 0.000 1.056 195 I CA -1.203 60.057 61.300 -0.066 0.000 1.057 195 I CB 1.934 39.801 38.000 -0.223 0.000 1.240 195 I HN 0.269 nan 8.210 nan 0.000 0.423 196 Y N 6.881 127.094 120.300 -0.145 0.000 2.632 196 Y HA 0.004 4.555 4.550 0.002 0.000 0.329 196 Y C 0.233 176.055 175.900 -0.130 0.000 1.174 196 Y CA 0.517 58.549 58.100 -0.113 0.000 1.469 196 Y CB 0.324 38.716 38.460 -0.112 0.000 1.242 196 Y HN 0.503 nan 8.280 nan 0.000 0.540 197 N N 5.638 123.983 118.700 -0.592 0.000 2.444 197 N HA 0.077 4.819 4.740 0.003 0.000 0.262 197 N C 0.222 175.403 175.510 -0.548 0.000 0.974 197 N CA -0.191 52.623 53.050 -0.394 0.000 0.933 197 N CB 1.222 39.583 38.487 -0.211 0.000 1.137 197 N HN 0.953 nan 8.380 nan 0.000 0.498 198 E N 1.729 121.783 120.200 -0.244 0.000 2.230 198 E HA -0.124 4.228 4.350 0.003 0.000 0.192 198 E C 0.234 176.795 176.600 -0.065 0.000 0.987 198 E CA 0.736 57.084 56.400 -0.087 0.000 0.841 198 E CB 0.332 30.070 29.700 0.063 0.000 0.783 198 E HN 0.752 nan 8.360 nan 0.000 0.481 199 D N -1.427 118.937 120.400 -0.061 0.000 2.363 199 D HA -0.074 4.568 4.640 0.003 0.000 0.220 199 D C 1.438 177.707 176.300 -0.052 0.000 0.994 199 D CA 0.770 54.751 54.000 -0.031 0.000 0.890 199 D CB 0.251 41.050 40.800 -0.002 0.000 0.906 199 D HN -0.100 nan 8.370 nan 0.000 0.530 200 T N -1.885 112.602 114.554 -0.112 0.000 2.955 200 T HA 0.324 4.676 4.350 0.003 0.000 0.251 200 T C 1.405 176.018 174.700 -0.145 0.000 1.002 200 T CA 0.474 62.507 62.100 -0.112 0.000 0.970 200 T CB 0.057 68.857 68.868 -0.114 0.000 1.091 200 T HN 0.361 nan 8.240 nan 0.000 0.495 201 G N 2.881 111.533 108.800 -0.246 0.000 2.160 201 G HA2 -0.266 3.696 3.960 0.003 0.000 0.251 201 G HA3 -0.266 3.696 3.960 0.003 0.000 0.251 201 G C 0.075 174.862 174.900 -0.188 0.000 1.008 201 G CA 0.807 45.804 45.100 -0.172 0.000 0.724 201 G HN 0.823 nan 8.290 nan 0.000 0.514 202 R N -3.084 117.153 120.500 -0.438 0.000 2.762 202 R HA 0.777 5.119 4.340 0.003 0.000 0.271 202 R C -0.486 175.661 176.300 -0.255 0.000 1.038 202 R CA -1.327 54.655 56.100 -0.196 0.000 0.906 202 R CB 0.423 30.693 30.300 -0.050 0.000 1.259 202 R HN 0.104 nan 8.270 nan 0.000 0.457 203 M N 2.068 121.656 119.600 -0.020 0.000 2.238 203 M HA 0.200 4.681 4.480 0.003 0.000 0.350 203 M C -0.806 175.479 176.300 -0.025 0.000 1.321 203 M CA 0.967 56.269 55.300 0.003 0.000 1.097 203 M CB 0.509 33.141 32.600 0.052 0.000 1.713 203 M HN 0.445 nan 8.290 nan 0.000 0.455 204 E N 3.317 123.508 120.200 -0.016 0.000 2.343 204 E HA 0.358 4.710 4.350 0.003 0.000 0.270 204 E C -0.982 175.648 176.600 0.050 0.000 0.895 204 E CA -0.860 55.552 56.400 0.019 0.000 0.767 204 E CB 1.348 31.066 29.700 0.029 0.000 1.248 204 E HN 0.490 nan 8.360 nan 0.000 0.440 205 K N 1.154 121.572 120.400 0.030 0.000 2.451 205 K HA 0.163 4.485 4.320 0.003 0.000 0.280 205 K C -0.402 176.209 176.600 0.017 0.000 1.020 205 K CA 0.266 56.513 56.287 -0.068 0.000 1.008 205 K CB 0.338 32.721 32.500 -0.196 0.000 0.917 205 K HN 0.323 nan 8.250 nan 0.000 0.478 206 F N 4.258 124.115 119.950 -0.155 0.000 2.496 206 F HA 0.271 4.800 4.527 0.002 0.000 0.341 206 F C -1.241 174.572 175.800 0.023 0.000 1.134 206 F CA -0.852 57.174 58.000 0.044 0.000 0.968 206 F CB 0.631 39.734 39.000 0.172 0.000 1.205 206 F HN 0.383 nan 8.300 nan 0.000 0.436 207 Y N 5.764 125.906 120.300 -0.263 0.000 2.310 207 Y HA 0.489 5.041 4.550 0.002 0.000 0.326 207 Y C -0.599 175.055 175.900 -0.410 0.000 1.151 207 Y CA -0.541 57.387 58.100 -0.287 0.000 1.195 207 Y CB 0.952 39.239 38.460 -0.287 0.000 1.210 207 Y HN 0.564 nan 8.280 nan 0.000 0.483 208 Y N -1.111 119.101 120.300 -0.146 0.000 2.597 208 Y HA 0.650 5.202 4.550 0.003 0.000 0.340 208 Y C -1.983 173.873 175.900 -0.073 0.000 1.097 208 Y CA -2.406 55.624 58.100 -0.118 0.000 1.037 208 Y CB 0.840 39.348 38.460 0.079 0.000 1.305 208 Y HN 0.502 nan 8.280 nan 0.000 0.463 209 Y N 1.924 122.412 120.300 0.312 0.000 2.352 209 Y HA 0.626 5.177 4.550 0.003 0.000 0.326 209 Y C -0.069 176.055 175.900 0.373 0.000 1.166 209 Y CA -0.935 57.344 58.100 0.299 0.000 1.182 209 Y CB 1.553 40.163 38.460 0.250 0.000 1.216 209 Y HN 0.478 nan 8.280 nan 0.000 0.474 210 I N 4.278 125.153 120.570 0.508 0.000 2.321 210 I HA 0.259 4.431 4.170 0.003 0.000 0.291 210 I C -1.027 175.305 176.117 0.358 0.000 0.998 210 I CA -0.403 61.140 61.300 0.405 0.000 1.227 210 I CB 0.818 38.998 38.000 0.301 0.000 1.368 210 I HN 0.338 nan 8.210 nan 0.000 0.466 211 I N 6.833 127.610 120.570 0.344 0.000 2.378 211 I HA 0.257 4.429 4.170 0.003 0.000 0.291 211 I C 0.131 176.414 176.117 0.277 0.000 0.992 211 I CA -0.420 61.033 61.300 0.254 0.000 1.154 211 I CB 1.491 39.610 38.000 0.198 0.000 1.315 211 I HN 0.427 nan 8.210 nan 0.000 0.448 212 K N 5.108 125.593 120.400 0.143 0.000 2.262 212 K HA 0.293 4.614 4.320 0.003 0.000 0.282 212 K C -0.345 176.100 176.600 -0.259 0.000 1.066 212 K CA -0.402 55.794 56.287 -0.151 0.000 0.901 212 K CB 0.476 32.932 32.500 -0.075 0.000 1.089 212 K HN 0.527 nan 8.250 nan 0.000 0.476 213 N N 0.708 119.180 118.700 -0.380 0.000 2.478 213 N HA 0.185 4.927 4.740 0.003 0.000 0.275 213 N C -0.607 174.584 175.510 -0.531 0.000 1.221 213 N CA -0.450 52.240 53.050 -0.599 0.000 0.979 213 N CB 1.367 39.220 38.487 -1.057 0.000 1.202 213 N HN 0.512 nan 8.380 nan 0.000 0.564 214 S N -0.242 115.066 115.700 -0.654 0.000 2.592 214 S HA 0.283 4.755 4.470 0.003 0.000 0.243 214 S C -0.572 173.832 174.600 -0.325 0.000 1.160 214 S CA -0.682 57.225 58.200 -0.488 0.000 1.145 214 S CB -0.481 62.404 63.200 -0.524 0.000 0.909 214 S HN 0.526 nan 8.310 nan 0.000 0.487 215 W N 2.082 123.166 121.300 -0.360 0.000 2.570 215 W HA 0.619 5.282 4.660 0.004 0.000 0.410 215 W C 1.004 177.454 176.519 -0.116 0.000 0.889 215 W CA -0.652 56.519 57.345 -0.290 0.000 2.386 215 W CB -0.500 28.710 29.460 -0.417 0.000 1.228 215 W HN 0.721 nan 8.180 nan 0.000 0.692 216 G N 0.889 109.722 108.800 0.055 0.000 2.758 216 G HA2 -0.213 3.748 3.960 0.003 0.000 0.686 216 G HA3 -0.213 3.748 3.960 0.003 0.000 0.686 216 G C 0.730 175.696 174.900 0.110 0.000 1.389 216 G CA -0.169 44.969 45.100 0.065 0.000 0.845 216 G HN 0.292 nan 8.290 nan 0.000 0.572 217 S N -1.061 114.687 115.700 0.079 0.000 2.562 217 S HA 0.085 4.557 4.470 0.003 0.000 0.221 217 S C 1.141 175.803 174.600 0.103 0.000 0.975 217 S CA 1.446 59.699 58.200 0.089 0.000 0.918 217 S CB 0.296 63.537 63.200 0.067 0.000 0.772 217 S HN 0.536 nan 8.310 nan 0.000 0.531 218 D N 0.460 120.928 120.400 0.113 0.000 2.349 218 D HA 0.173 4.814 4.640 0.003 0.000 0.224 218 D C -0.289 176.101 176.300 0.150 0.000 1.029 218 D CA 0.036 54.093 54.000 0.096 0.000 0.879 218 D CB -0.066 40.782 40.800 0.079 0.000 0.906 218 D HN 0.666 nan 8.370 nan 0.000 0.528 219 W N 1.020 122.342 121.300 0.037 0.000 2.449 219 W HA 0.440 5.102 4.660 0.002 0.000 0.331 219 W C 1.257 177.783 176.519 0.013 0.000 1.119 219 W CA 0.311 57.696 57.345 0.066 0.000 1.240 219 W CB 0.755 30.326 29.460 0.185 0.000 1.251 219 W HN 0.173 nan 8.180 nan 0.000 0.576 220 G N 3.447 111.602 108.800 -1.074 0.000 2.634 220 G HA2 -0.345 3.616 3.960 0.003 0.000 0.309 220 G HA3 -0.345 3.616 3.960 0.003 0.000 0.309 220 G C -0.317 174.324 174.900 -0.432 0.000 1.265 220 G CA 0.583 45.046 45.100 -1.061 0.000 0.998 220 G HN 0.690 nan 8.290 nan 0.000 0.551 221 E N 1.665 121.790 120.200 -0.125 0.000 2.261 221 E HA 0.458 4.809 4.350 0.003 0.000 0.239 221 E C 0.840 177.536 176.600 0.161 0.000 0.991 221 E CA 0.225 56.628 56.400 0.004 0.000 0.847 221 E CB 0.272 30.004 29.700 0.053 0.000 1.223 221 E HN 1.894 nan 8.360 nan 0.000 0.446 222 G N 1.924 110.795 108.800 0.117 0.000 2.179 222 G HA2 -0.324 3.637 3.960 0.003 0.000 0.257 222 G HA3 -0.324 3.637 3.960 0.003 0.000 0.257 222 G C 0.875 175.899 174.900 0.206 0.000 1.010 222 G CA 0.321 45.533 45.100 0.187 0.000 0.736 222 G HN 1.000 nan 8.290 nan 0.000 0.513 223 G N -2.872 106.035 108.800 0.180 0.000 2.176 223 G HA2 -0.160 3.802 3.960 0.003 0.000 0.232 223 G HA3 -0.160 3.802 3.960 0.003 0.000 0.232 223 G C 0.206 175.123 174.900 0.028 0.000 0.986 223 G CA 0.622 45.792 45.100 0.117 0.000 0.643 223 G HN 1.281 nan 8.290 nan 0.000 0.522 224 Y N -0.624 119.846 120.300 0.282 0.000 2.567 224 Y HA 0.828 5.380 4.550 0.003 0.000 0.333 224 Y C 0.410 176.462 175.900 0.254 0.000 1.106 224 Y CA -0.983 57.271 58.100 0.257 0.000 1.157 224 Y CB 1.854 40.404 38.460 0.152 0.000 1.277 224 Y HN 0.251 nan 8.280 nan 0.000 0.490 225 I N 0.970 121.772 120.570 0.387 0.000 2.752 225 I HA 0.380 4.551 4.170 0.003 0.000 0.295 225 I C -1.658 174.553 176.117 0.157 0.000 1.219 225 I CA -0.629 60.761 61.300 0.151 0.000 1.030 225 I CB 1.755 39.691 38.000 -0.107 0.000 1.259 225 I HN 0.720 nan 8.210 nan 0.000 0.423 226 N N 7.508 126.250 118.700 0.069 0.000 2.434 226 N HA 0.539 5.281 4.740 0.003 0.000 0.272 226 N C -1.383 174.203 175.510 0.126 0.000 1.040 226 N CA -0.519 52.596 53.050 0.110 0.000 0.956 226 N CB 1.254 39.620 38.487 -0.202 0.000 1.108 226 N HN 0.337 nan 8.380 nan 0.000 0.481 227 L N 1.176 122.554 121.223 0.259 0.000 2.346 227 L HA 0.359 4.701 4.340 0.003 0.000 0.276 227 L C 0.407 177.436 176.870 0.265 0.000 1.006 227 L CA -0.820 54.166 54.840 0.244 0.000 0.817 227 L CB 1.885 44.083 42.059 0.232 0.000 1.272 227 L HN 0.530 nan 8.230 nan 0.000 0.421 228 E N 1.459 121.781 120.200 0.205 0.000 2.376 228 E HA 0.149 4.500 4.350 0.003 0.000 0.266 228 E C -0.652 175.954 176.600 0.010 0.000 1.009 228 E CA 0.210 56.596 56.400 -0.023 0.000 0.902 228 E CB 1.105 30.833 29.700 0.047 0.000 0.972 228 E HN 0.606 nan 8.360 nan 0.000 0.439 229 T N 2.350 116.830 114.554 -0.122 0.000 2.573 229 T HA 0.308 4.660 4.350 0.003 0.000 0.259 229 T C -1.419 173.186 174.700 -0.159 0.000 0.886 229 T CA -0.398 61.642 62.100 -0.101 0.000 1.110 229 T CB 0.889 69.639 68.868 -0.197 0.000 1.421 229 T HN 0.689 nan 8.240 nan 0.000 0.523 230 D N -0.715 119.537 120.400 -0.245 0.000 2.687 230 D HA 0.330 4.971 4.640 0.003 0.000 0.264 230 D C 0.803 176.642 176.300 -0.769 0.000 1.091 230 D CA -0.631 53.144 54.000 -0.375 0.000 1.123 230 D CB 0.454 41.090 40.800 -0.273 0.000 1.407 230 D HN 0.643 nan 8.370 nan 0.000 0.591 231 E N -0.506 119.019 120.200 -1.124 0.000 2.077 231 E HA -0.222 4.130 4.350 0.003 0.000 0.193 231 E C 1.068 177.240 176.600 -0.713 0.000 0.989 231 E CA 1.209 56.841 56.400 -1.280 0.000 0.800 231 E CB -0.038 29.098 29.700 -0.940 0.000 0.746 231 E HN 0.323 nan 8.360 nan 0.000 0.452 232 N N -0.220 118.082 118.700 -0.664 0.000 2.309 232 N HA -0.074 4.667 4.740 0.003 0.000 0.182 232 N C 1.162 176.283 175.510 -0.648 0.000 1.018 232 N CA 1.422 54.020 53.050 -0.753 0.000 0.876 232 N CB 0.087 37.800 38.487 -1.290 0.000 0.972 232 N HN 0.410 nan 8.380 nan 0.000 0.434 233 G N -0.563 107.930 108.800 -0.511 0.000 2.132 233 G HA2 -0.290 3.672 3.960 0.003 0.000 0.234 233 G HA3 -0.290 3.672 3.960 0.003 0.000 0.234 233 G C 0.625 175.550 174.900 0.042 0.000 0.989 233 G CA 0.268 45.234 45.100 -0.223 0.000 0.676 233 G HN 0.503 nan 8.290 nan 0.000 0.522 234 Y N 0.081 120.301 120.300 -0.133 0.000 2.420 234 Y HA 0.169 4.721 4.550 0.002 0.000 0.292 234 Y C 1.940 177.769 175.900 -0.118 0.000 1.119 234 Y CA 0.667 58.665 58.100 -0.169 0.000 1.229 234 Y CB 0.241 38.608 38.460 -0.154 0.000 1.026 234 Y HN 0.228 nan 8.280 nan 0.000 0.554 235 K N 2.568 123.017 120.400 0.083 0.000 2.412 235 K HA 0.050 4.371 4.320 0.003 0.000 0.281 235 K C -0.814 175.857 176.600 0.118 0.000 1.027 235 K CA 0.121 56.448 56.287 0.066 0.000 0.989 235 K CB 0.435 32.950 32.500 0.025 0.000 0.935 235 K HN 0.051 nan 8.250 nan 0.000 0.475 236 K N 2.664 123.120 120.400 0.094 0.000 2.274 236 K HA 0.217 4.538 4.320 0.003 0.000 0.262 236 K C -0.916 175.757 176.600 0.123 0.000 0.961 236 K CA -0.617 55.743 56.287 0.121 0.000 0.833 236 K CB 2.018 34.559 32.500 0.067 0.000 1.102 236 K HN 0.499 nan 8.250 nan 0.000 0.436 237 T N 1.249 115.898 114.554 0.158 0.000 2.794 237 T HA 0.114 4.466 4.350 0.003 0.000 0.280 237 T C 0.077 174.851 174.700 0.123 0.000 0.987 237 T CA -0.367 61.825 62.100 0.152 0.000 0.993 237 T CB 0.633 69.616 68.868 0.193 0.000 0.939 237 T HN 0.817 nan 8.240 nan 0.000 0.449 238 c N 2.830 121.492 118.600 0.104 0.000 4.268 238 c HA -0.201 4.371 4.570 0.003 0.000 0.299 238 c C 1.359 175.459 174.090 0.017 0.000 1.429 238 c CA 0.528 56.886 56.329 0.049 0.000 2.018 238 c CB -3.210 39.299 42.510 -0.002 0.000 1.277 238 c HN 1.198 nan 8.230 nan 0.000 0.767 239 S N -2.157 113.568 115.700 0.043 0.000 3.521 239 S HA -0.265 4.207 4.470 0.003 0.000 0.328 239 S C 0.309 174.935 174.600 0.043 0.000 1.165 239 S CA 0.978 59.200 58.200 0.037 0.000 0.941 239 S CB -1.578 61.636 63.200 0.023 0.000 0.951 239 S HN 1.521 nan 8.310 nan 0.000 0.539 240 I N -1.260 119.347 120.570 0.061 0.000 2.752 240 I HA 0.448 4.620 4.170 0.003 0.000 0.289 240 I C 1.405 177.614 176.117 0.153 0.000 1.197 240 I CA 0.535 61.873 61.300 0.064 0.000 1.432 240 I CB -0.248 37.794 38.000 0.070 0.000 1.359 240 I HN 0.423 nan 8.210 nan 0.000 0.571 241 G N 3.047 111.893 108.800 0.076 0.000 2.155 241 G HA2 -0.321 3.641 3.960 0.003 0.000 0.257 241 G HA3 -0.321 3.641 3.960 0.003 0.000 0.257 241 G C 0.698 175.715 174.900 0.194 0.000 0.983 241 G CA 0.610 45.783 45.100 0.122 0.000 0.676 241 G HN 0.846 nan 8.290 nan 0.000 0.528 242 T N 0.297 114.916 114.554 0.108 0.000 2.620 242 T HA -0.097 4.255 4.350 0.003 0.000 0.267 242 T C 1.070 175.804 174.700 0.057 0.000 1.044 242 T CA 1.881 64.020 62.100 0.066 0.000 1.161 242 T CB -0.081 68.816 68.868 0.049 0.000 0.862 242 T HN 0.529 nan 8.240 nan 0.000 0.438 243 E N 0.688 120.931 120.200 0.072 0.000 2.175 243 E HA 0.622 4.974 4.350 0.003 0.000 0.278 243 E C -0.797 175.810 176.600 0.011 0.000 0.969 243 E CA -0.306 56.152 56.400 0.096 0.000 0.796 243 E CB 1.769 31.619 29.700 0.249 0.000 1.104 243 E HN 0.323 nan 8.360 nan 0.000 0.395 244 A N 3.685 126.354 122.820 -0.251 0.000 2.480 244 A HA 0.616 4.937 4.320 0.003 0.000 0.289 244 A C -1.812 175.468 177.584 -0.506 0.000 1.044 244 A CA -0.632 51.241 52.037 -0.273 0.000 0.761 244 A CB 0.690 19.512 19.000 -0.298 0.000 1.289 244 A HN 0.526 nan 8.150 nan 0.000 0.401 245 Y N 0.447 120.783 120.300 0.061 0.000 2.513 245 Y HA 0.559 5.111 4.550 0.002 0.000 0.340 245 Y C -0.280 175.684 175.900 0.107 0.000 1.055 245 Y CA -0.944 57.250 58.100 0.158 0.000 1.020 245 Y CB 2.439 41.101 38.460 0.338 0.000 1.301 245 Y HN 0.474 nan 8.280 nan 0.000 0.453 246 V N 4.822 124.846 119.914 0.183 0.000 2.459 246 V HA 0.505 4.626 4.120 0.003 0.000 0.295 246 V C -2.302 173.729 176.094 -0.104 0.000 1.029 246 V CA -2.195 60.124 62.300 0.032 0.000 0.874 246 V CB 1.919 33.732 31.823 -0.017 0.000 0.985 246 V HN 0.495 nan 8.190 nan 0.000 0.438 247 P HA 0.433 nan 4.420 nan 0.000 0.278 247 P C -1.308 175.872 177.300 -0.201 0.000 1.238 247 P CA -0.293 62.560 63.100 -0.411 0.000 0.794 247 P CB 1.392 32.815 31.700 -0.462 0.000 0.955 248 L N 2.184 123.313 121.223 -0.157 0.000 2.381 248 L HA 0.508 4.850 4.340 0.003 0.000 0.268 248 L C 0.449 177.267 176.870 -0.087 0.000 0.997 248 L CA -1.000 53.782 54.840 -0.098 0.000 0.818 248 L CB 1.790 43.814 42.059 -0.058 0.000 1.310 248 L HN 0.214 nan 8.230 nan 0.000 0.416 249 L N 0.000 121.171 121.223 -0.086 0.000 2.949 249 L HA 0.000 4.342 4.340 0.003 0.000 0.249 249 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 249 L CB 0.000 41.896 42.059 -0.271 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502