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 3fmg_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LMKPGALVKI ScKATGYTFS SYWIEWVKQR PGHGLEWIGE DATA SEQUENCE ILPXGSGSIN YNEKFKGKAT FTADTSSNTA YMQLNSLXTS EDSAVYYcAR DATA SEQUENCE NHGSPDFHVM DYWGQGTSIT VSSAKTTAPP VYPLAPGSAA XXQTNSMVTL DATA SEQUENCE GcLVKGYFPE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS DATA SEQUENCE VTVPSSXXPR XPSETVTcNV AHPASSTKVD KKIXXVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 2 V N 2.240 122.057 119.914 -0.161 0.000 2.834 2 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 2 V C 0.086 176.086 176.094 -0.156 0.000 1.066 2 V CA 0.232 62.329 62.300 -0.339 0.000 1.052 2 V CB 1.450 32.608 31.823 -1.109 0.000 1.021 2 V HN 0.499 nan 8.190 nan 0.000 0.480 3 Q N 2.680 122.434 119.800 -0.077 0.000 2.518 3 Q HA 0.576 4.916 4.340 -0.000 0.000 0.254 3 Q C -2.223 173.789 176.000 0.020 0.000 0.962 3 Q CA -0.821 55.006 55.803 0.039 0.000 0.982 3 Q CB 1.162 29.928 28.738 0.048 0.000 1.516 3 Q HN 0.540 nan 8.270 nan 0.000 0.426 4 L N 2.078 123.347 121.223 0.075 0.000 2.313 4 L HA 0.576 4.916 4.340 -0.000 0.000 0.283 4 L C -0.508 176.395 176.870 0.055 0.000 1.013 4 L CA -0.581 54.282 54.840 0.039 0.000 0.816 4 L CB 1.913 44.004 42.059 0.052 0.000 1.236 4 L HN 0.702 nan 8.230 nan 0.000 0.419 5 Q N 3.445 123.260 119.800 0.024 0.000 2.333 5 Q HA 0.374 4.714 4.340 -0.000 0.000 0.268 5 Q C -1.227 174.811 176.000 0.063 0.000 1.007 5 Q CA -0.657 55.175 55.803 0.049 0.000 0.810 5 Q CB 1.592 30.347 28.738 0.028 0.000 1.264 5 Q HN 0.581 nan 8.270 nan 0.000 0.452 6 Q N 1.251 121.109 119.800 0.097 0.000 2.221 6 Q HA 0.349 4.689 4.340 -0.000 0.000 0.242 6 Q C 0.095 176.162 176.000 0.112 0.000 0.940 6 Q CA -0.565 55.316 55.803 0.130 0.000 0.896 6 Q CB 1.334 30.170 28.738 0.163 0.000 1.226 6 Q HN 0.794 nan 8.270 nan 0.000 0.463 7 S N 0.285 116.061 115.700 0.128 0.000 2.598 7 S HA 0.250 4.720 4.470 -0.000 0.000 0.256 7 S C 0.615 175.259 174.600 0.072 0.000 1.350 7 S CA -0.395 57.859 58.200 0.090 0.000 0.984 7 S CB 0.253 63.504 63.200 0.084 0.000 0.930 7 S HN 0.715 nan 8.310 nan 0.000 0.577 8 G N -0.388 108.441 108.800 0.048 0.000 2.634 8 G HA2 0.520 4.480 3.960 -0.000 0.000 0.255 8 G HA3 0.520 4.480 3.960 -0.000 0.000 0.255 8 G C 0.152 175.075 174.900 0.040 0.000 1.205 8 G CA -0.492 44.631 45.100 0.037 0.000 0.884 8 G HN 1.216 nan 8.290 nan 0.000 0.549 9 A N -0.233 122.606 122.820 0.032 0.000 2.386 9 A HA 0.595 4.914 4.320 -0.000 0.000 0.248 9 A C 0.307 177.905 177.584 0.024 0.000 1.082 9 A CA 0.024 52.082 52.037 0.034 0.000 0.789 9 A CB 0.384 19.399 19.000 0.024 0.000 1.025 9 A HN 0.687 nan 8.150 nan 0.000 0.490 10 E N -0.803 119.419 120.200 0.036 0.000 2.446 10 E HA 0.550 4.900 4.350 -0.000 0.000 0.276 10 E C -1.772 174.851 176.600 0.039 0.000 0.969 10 E CA -0.799 55.617 56.400 0.026 0.000 0.800 10 E CB 2.009 31.724 29.700 0.025 0.000 1.341 10 E HN 0.649 nan 8.360 nan 0.000 0.460 11 L N -1.162 120.082 121.223 0.035 0.000 2.518 11 L HA 0.506 4.845 4.340 -0.000 0.000 0.262 11 L C -0.956 175.960 176.870 0.077 0.000 0.982 11 L CA -0.736 54.143 54.840 0.065 0.000 0.873 11 L CB 0.961 43.049 42.059 0.047 0.000 1.198 11 L HN 0.343 nan 8.230 nan 0.000 0.427 12 M N 1.453 121.100 119.600 0.079 0.000 2.283 12 M HA 0.517 4.997 4.480 -0.000 0.000 0.314 12 M C 0.161 176.509 176.300 0.081 0.000 1.153 12 M CA -0.256 55.083 55.300 0.065 0.000 1.084 12 M CB 0.772 33.398 32.600 0.045 0.000 1.468 12 M HN 0.497 nan 8.290 nan 0.000 0.474 13 K N 1.238 121.674 120.400 0.061 0.000 2.143 13 K HA 0.441 4.761 4.320 -0.000 0.000 0.272 13 K C -2.410 174.212 176.600 0.037 0.000 1.001 13 K CA -1.712 54.608 56.287 0.054 0.000 0.915 13 K CB 0.265 32.789 32.500 0.041 0.000 1.047 13 K HN 0.268 nan 8.250 nan 0.000 0.458 14 P HA -0.064 nan 4.420 nan 0.000 0.260 14 P C 0.650 177.955 177.300 0.009 0.000 1.185 14 P CA 1.073 64.184 63.100 0.019 0.000 0.763 14 P CB 0.309 32.016 31.700 0.012 0.000 0.776 15 G N 1.992 110.794 108.800 0.004 0.000 2.307 15 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.210 15 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.210 15 G C 0.527 175.423 174.900 -0.007 0.000 1.005 15 G CA 0.029 45.127 45.100 -0.004 0.000 0.634 15 G HN 0.804 nan 8.290 nan 0.000 0.496 16 A N 0.165 122.985 122.820 -0.001 0.000 2.251 16 A HA 0.881 5.201 4.320 -0.000 0.000 0.278 16 A C 0.419 177.995 177.584 -0.014 0.000 1.206 16 A CA 0.556 52.589 52.037 -0.006 0.000 0.822 16 A CB 0.125 19.127 19.000 0.003 0.000 1.187 16 A HN 1.798 nan 8.150 nan 0.000 0.504 17 L N -2.413 118.797 121.223 -0.022 0.000 2.388 17 L HA 0.902 5.242 4.340 -0.000 0.000 0.264 17 L C -0.722 176.123 176.870 -0.041 0.000 0.998 17 L CA -0.923 53.894 54.840 -0.037 0.000 0.817 17 L CB 1.488 43.519 42.059 -0.047 0.000 1.338 17 L HN 0.621 nan 8.230 nan 0.000 0.414 18 V N 1.923 121.803 119.914 -0.056 0.000 3.113 18 V HA 0.630 4.750 4.120 -0.000 0.000 0.316 18 V C -1.035 175.001 176.094 -0.097 0.000 1.125 18 V CA -0.553 61.710 62.300 -0.062 0.000 1.026 18 V CB 2.237 34.034 31.823 -0.043 0.000 1.080 18 V HN 1.012 nan 8.190 nan 0.000 0.444 19 K N 5.139 125.479 120.400 -0.100 0.000 2.575 19 K HA 0.393 4.713 4.320 -0.000 0.000 0.236 19 K C -1.439 175.100 176.600 -0.102 0.000 0.976 19 K CA -0.503 55.705 56.287 -0.133 0.000 0.985 19 K CB 0.993 33.384 32.500 -0.183 0.000 1.198 19 K HN 0.501 nan 8.250 nan 0.000 0.464 20 I N 2.120 122.635 120.570 -0.091 0.000 2.834 20 I HA 0.307 4.477 4.170 -0.000 0.000 0.305 20 I C 0.601 176.820 176.117 0.170 0.000 1.008 20 I CA -0.383 60.931 61.300 0.023 0.000 1.273 20 I CB 1.318 39.332 38.000 0.024 0.000 1.432 20 I HN 0.793 nan 8.210 nan 0.000 0.557 21 S N 2.063 117.946 115.700 0.305 0.000 2.564 21 S HA 0.582 5.051 4.470 -0.000 0.000 0.274 21 S C -1.110 173.724 174.600 0.390 0.000 1.124 21 S CA -0.769 57.729 58.200 0.495 0.000 0.869 21 S CB 1.843 65.310 63.200 0.445 0.000 1.105 21 S HN 0.728 nan 8.310 nan 0.000 0.472 22 c N 1.633 120.426 118.600 0.322 0.000 2.431 22 c HA 0.783 5.353 4.570 -0.000 0.000 0.321 22 c C -0.877 173.204 174.090 -0.016 0.000 1.202 22 c CA -0.381 56.015 56.329 0.113 0.000 1.398 22 c CB 0.592 43.087 42.510 -0.026 0.000 2.047 22 c HN 1.026 nan 8.230 nan 0.000 0.465 23 K N 3.422 123.786 120.400 -0.059 0.000 2.307 23 K HA 0.746 5.066 4.320 -0.000 0.000 0.263 23 K C -0.237 176.224 176.600 -0.232 0.000 0.973 23 K CA 0.049 56.227 56.287 -0.182 0.000 0.846 23 K CB 1.583 34.016 32.500 -0.113 0.000 1.100 23 K HN 0.833 nan 8.250 nan 0.000 0.438 24 A N 2.518 125.081 122.820 -0.428 0.000 2.327 24 A HA 0.647 4.967 4.320 -0.000 0.000 0.283 24 A C -0.699 176.623 177.584 -0.436 0.000 1.127 24 A CA -0.205 51.565 52.037 -0.444 0.000 0.810 24 A CB 0.748 19.363 19.000 -0.643 0.000 1.066 24 A HN 0.620 nan 8.150 nan 0.000 0.492 25 T N 0.681 115.015 114.554 -0.368 0.000 3.293 25 T HA 0.570 4.920 4.350 -0.000 0.000 0.320 25 T C 0.392 174.961 174.700 -0.217 0.000 0.995 25 T CA 0.331 62.269 62.100 -0.269 0.000 1.041 25 T CB 1.122 69.897 68.868 -0.155 0.000 1.058 25 T HN 2.141 nan 8.240 nan 0.000 0.453 26 G N 2.292 110.970 108.800 -0.203 0.000 2.183 26 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.168 26 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.168 26 G C -0.401 174.503 174.900 0.006 0.000 1.008 26 G CA 0.236 45.280 45.100 -0.092 0.000 0.677 26 G HN 1.184 nan 8.290 nan 0.000 0.498 27 Y N -1.620 118.652 120.300 -0.047 0.000 2.689 27 Y HA 0.707 5.257 4.550 -0.000 0.000 0.333 27 Y C -0.095 175.864 175.900 0.099 0.000 1.208 27 Y CA -0.996 57.116 58.100 0.019 0.000 1.055 27 Y CB 0.299 38.737 38.460 -0.036 0.000 1.304 27 Y HN 0.130 nan 8.280 nan 0.000 0.455 28 T N 3.848 118.661 114.554 0.432 0.000 2.840 28 T HA 0.032 4.382 4.350 -0.000 0.000 0.276 28 T C 0.680 175.645 174.700 0.441 0.000 0.912 28 T CA 0.006 62.273 62.100 0.278 0.000 1.116 28 T CB -0.453 68.514 68.868 0.164 0.000 0.895 28 T HN 0.614 nan 8.240 nan 0.000 0.570 29 F N 3.587 123.555 119.950 0.029 0.000 2.147 29 F HA -0.226 4.300 4.527 -0.000 0.000 0.301 29 F C 2.197 178.090 175.800 0.156 0.000 1.084 29 F CA 1.614 59.647 58.000 0.055 0.000 1.268 29 F CB -0.603 38.316 39.000 -0.134 0.000 1.009 29 F HN 0.490 nan 8.300 nan 0.000 0.486 30 S N -1.101 114.538 115.700 -0.102 0.000 2.481 30 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 30 S C 1.816 176.272 174.600 -0.240 0.000 0.996 30 S CA 1.003 59.038 58.200 -0.276 0.000 0.942 30 S CB -0.294 62.807 63.200 -0.164 0.000 0.768 30 S HN 0.351 nan 8.310 nan 0.000 0.520 31 S N 0.322 115.931 115.700 -0.151 0.000 2.575 31 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 31 S C -0.561 173.697 174.600 -0.570 0.000 0.966 31 S CA -0.066 57.928 58.200 -0.343 0.000 0.911 31 S CB 0.019 62.977 63.200 -0.404 0.000 0.780 31 S HN 0.460 nan 8.310 nan 0.000 0.514 32 Y N -0.943 119.289 120.300 -0.114 0.000 2.504 32 Y HA 0.434 4.984 4.550 -0.000 0.000 0.344 32 Y C -0.801 175.067 175.900 -0.054 0.000 1.023 32 Y CA -1.845 56.194 58.100 -0.101 0.000 1.020 32 Y CB 0.718 38.986 38.460 -0.320 0.000 1.282 32 Y HN 0.102 nan 8.280 nan 0.000 0.454 33 W N 3.621 124.935 121.300 0.023 0.000 2.202 33 W HA 0.443 5.103 4.660 -0.000 0.000 0.332 33 W C -0.553 175.936 176.519 -0.050 0.000 1.263 33 W CA -0.258 57.072 57.345 -0.026 0.000 1.223 33 W CB 0.396 29.846 29.460 -0.016 0.000 1.128 33 W HN 0.108 nan 8.180 nan 0.000 0.573 34 I N 2.906 123.564 120.570 0.147 0.000 2.339 34 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 34 I C 0.060 176.053 176.117 -0.207 0.000 0.994 34 I CA -1.330 59.926 61.300 -0.074 0.000 1.191 34 I CB 0.947 38.871 38.000 -0.127 0.000 1.343 34 I HN 0.355 nan 8.210 nan 0.000 0.458 35 E N 4.821 124.833 120.200 -0.312 0.000 2.283 35 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 35 E C -1.581 174.663 176.600 -0.592 0.000 1.045 35 E CA -0.047 56.192 56.400 -0.268 0.000 0.884 35 E CB 1.108 30.742 29.700 -0.109 0.000 1.106 35 E HN 0.330 nan 8.360 nan 0.000 0.408 36 W N 1.846 122.995 121.300 -0.252 0.000 2.687 36 W HA 0.487 5.147 4.660 -0.000 0.000 0.328 36 W C -1.310 175.149 176.519 -0.099 0.000 1.012 36 W CA -0.688 56.542 57.345 -0.191 0.000 1.262 36 W CB 1.331 30.605 29.460 -0.310 0.000 1.331 36 W HN 0.123 nan 8.180 nan 0.000 0.433 37 V N 3.476 123.604 119.914 0.356 0.000 2.555 37 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 37 V C -0.171 176.226 176.094 0.504 0.000 1.038 37 V CA -1.384 61.158 62.300 0.403 0.000 0.887 37 V CB 1.772 33.899 31.823 0.507 0.000 0.991 37 V HN 0.384 nan 8.190 nan 0.000 0.434 38 K N 3.705 124.339 120.400 0.389 0.000 2.206 38 K HA 0.552 4.872 4.320 -0.000 0.000 0.264 38 K C -0.724 176.013 176.600 0.229 0.000 0.967 38 K CA -0.531 55.931 56.287 0.292 0.000 0.844 38 K CB 1.350 34.076 32.500 0.377 0.000 1.099 38 K HN 0.767 nan 8.250 nan 0.000 0.441 39 Q N 4.868 124.732 119.800 0.107 0.000 2.397 39 Q HA 0.252 4.592 4.340 -0.000 0.000 0.260 39 Q C -1.247 174.798 176.000 0.075 0.000 1.002 39 Q CA -0.703 55.198 55.803 0.163 0.000 0.716 39 Q CB 1.122 30.037 28.738 0.295 0.000 1.258 39 Q HN 0.597 nan 8.270 nan 0.000 0.477 40 R N 3.260 123.838 120.500 0.129 0.000 2.500 40 R HA 0.309 4.649 4.340 -0.000 0.000 0.277 40 R C -1.430 174.952 176.300 0.136 0.000 1.026 40 R CA -1.643 54.542 56.100 0.142 0.000 1.058 40 R CB 0.658 31.122 30.300 0.273 0.000 1.078 40 R HN 0.488 nan 8.270 nan 0.000 0.509 41 P HA -0.195 nan 4.420 nan 0.000 0.216 41 P C 0.520 177.817 177.300 -0.005 0.000 1.154 41 P CA 1.607 64.734 63.100 0.045 0.000 0.865 41 P CB 0.197 31.919 31.700 0.035 0.000 0.789 42 G N -1.581 107.163 108.800 -0.092 0.000 4.757 42 G HA2 0.193 4.153 3.960 -0.000 0.000 0.303 42 G HA3 0.193 4.153 3.960 -0.000 0.000 0.303 42 G C 0.160 174.771 174.900 -0.483 0.000 1.318 42 G CA -0.154 44.800 45.100 -0.243 0.000 1.020 42 G HN 0.323 nan 8.290 nan 0.000 0.589 43 H N -0.388 118.715 119.070 0.056 0.000 3.480 43 H HA 0.214 4.770 4.556 -0.000 0.000 0.257 43 H C 1.579 176.958 175.328 0.085 0.000 1.196 43 H CA 0.100 56.190 56.048 0.070 0.000 1.100 43 H CB 1.141 30.952 29.762 0.082 0.000 1.683 43 H HN 0.589 nan 8.280 nan 0.000 0.702 44 G N 1.845 110.733 108.800 0.147 0.000 2.556 44 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.283 44 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.283 44 G C -0.326 174.674 174.900 0.167 0.000 1.177 44 G CA 0.186 45.362 45.100 0.127 0.000 0.978 44 G HN 0.192 nan 8.290 nan 0.000 0.554 45 L N 0.829 122.158 121.223 0.176 0.000 2.356 45 L HA 0.593 4.933 4.340 -0.000 0.000 0.277 45 L C -0.153 176.877 176.870 0.266 0.000 0.996 45 L CA -0.554 54.422 54.840 0.228 0.000 0.822 45 L CB 1.999 44.187 42.059 0.215 0.000 1.256 45 L HN 0.594 nan 8.230 nan 0.000 0.413 46 E N 1.808 122.192 120.200 0.306 0.000 2.171 46 E HA 0.192 4.541 4.350 -0.000 0.000 0.271 46 E C -1.501 175.308 176.600 0.349 0.000 0.916 46 E CA -0.736 55.869 56.400 0.341 0.000 0.774 46 E CB 2.370 32.308 29.700 0.397 0.000 1.128 46 E HN 0.390 nan 8.360 nan 0.000 0.403 47 W N 4.333 125.722 121.300 0.149 0.000 2.272 47 W HA 0.258 4.918 4.660 -0.000 0.000 0.318 47 W C -0.046 176.439 176.519 -0.057 0.000 1.255 47 W CA -0.103 57.299 57.345 0.094 0.000 1.200 47 W CB 0.456 29.974 29.460 0.097 0.000 1.170 47 W HN 0.603 nan 8.180 nan 0.000 0.549 48 I N 3.908 124.070 120.570 -0.679 0.000 3.194 48 I HA 0.430 4.600 4.170 -0.000 0.000 0.271 48 I C 1.298 176.963 176.117 -0.754 0.000 1.150 48 I CA 0.628 61.387 61.300 -0.902 0.000 1.440 48 I CB -0.190 37.412 38.000 -0.664 0.000 1.276 48 I HN 0.572 nan 8.210 nan 0.000 0.457 49 G N 0.978 109.143 108.800 -1.059 0.000 2.323 49 G HA2 0.380 4.340 3.960 -0.000 0.000 0.291 49 G HA3 0.380 4.340 3.960 -0.000 0.000 0.291 49 G C -1.893 172.831 174.900 -0.294 0.000 1.278 49 G CA -0.505 44.160 45.100 -0.725 0.000 0.860 49 G HN 0.242 nan 8.290 nan 0.000 0.504 50 E N -1.557 118.792 120.200 0.248 0.000 2.430 50 E HA 0.755 5.105 4.350 -0.000 0.000 0.279 50 E C -1.626 175.234 176.600 0.433 0.000 1.003 50 E CA -1.030 55.542 56.400 0.286 0.000 0.801 50 E CB 2.758 32.758 29.700 0.499 0.000 1.313 50 E HN 0.885 nan 8.360 nan 0.000 0.459 51 I N 1.225 122.007 120.570 0.354 0.000 2.802 51 I HA 0.371 4.541 4.170 -0.000 0.000 0.298 51 I C -2.001 174.053 176.117 -0.106 0.000 1.176 51 I CA -1.365 60.051 61.300 0.193 0.000 1.025 51 I CB 2.184 40.277 38.000 0.156 0.000 1.243 51 I HN 0.602 nan 8.210 nan 0.000 0.424 52 L N 9.766 130.634 121.223 -0.593 0.000 2.313 52 L HA 0.645 4.985 4.340 -0.000 0.000 0.273 52 L C -2.359 174.176 176.870 -0.558 0.000 1.028 52 L CA -2.145 52.137 54.840 -0.930 0.000 0.871 52 L CB 0.697 41.740 42.059 -1.693 0.000 1.242 52 L HN 0.325 nan 8.230 nan 0.000 0.434 56 S N 0.123 115.682 115.700 -0.235 0.000 2.368 56 S HA 0.255 4.725 4.470 -0.000 0.000 0.225 56 S C 1.971 176.460 174.600 -0.186 0.000 1.030 56 S CA 2.499 60.580 58.200 -0.199 0.000 0.999 56 S CB -0.572 62.488 63.200 -0.233 0.000 0.844 56 S HN 2.255 nan 8.310 nan 0.000 0.459 57 G N 0.028 108.681 108.800 -0.246 0.000 2.159 57 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.227 57 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.227 57 G C 0.095 174.886 174.900 -0.181 0.000 0.986 57 G CA 0.278 45.269 45.100 -0.181 0.000 0.651 57 G HN 0.586 nan 8.290 nan 0.000 0.523 58 S N 0.088 115.609 115.700 -0.298 0.000 2.560 58 S HA 0.590 5.060 4.470 -0.000 0.000 0.284 58 S C 0.459 174.994 174.600 -0.107 0.000 1.327 58 S CA 0.357 58.434 58.200 -0.205 0.000 1.055 58 S CB 0.956 63.987 63.200 -0.282 0.000 0.868 58 S HN 0.443 nan 8.310 nan 0.000 0.506 59 I N 2.725 123.344 120.570 0.081 0.000 2.686 59 I HA 0.415 4.584 4.170 -0.000 0.000 0.295 59 I C -0.938 175.223 176.117 0.073 0.000 1.114 59 I CA -0.839 60.522 61.300 0.101 0.000 1.038 59 I CB 2.328 40.264 38.000 -0.107 0.000 1.238 59 I HN 0.430 nan 8.210 nan 0.000 0.420 60 N N 4.475 123.232 118.700 0.095 0.000 2.371 60 N HA 0.440 5.180 4.740 -0.000 0.000 0.291 60 N C -1.724 173.817 175.510 0.052 0.000 1.053 60 N CA -0.513 52.603 53.050 0.110 0.000 0.870 60 N CB 1.934 40.622 38.487 0.335 0.000 1.503 60 N HN 0.435 nan 8.380 nan 0.000 0.485 61 Y N 0.402 120.805 120.300 0.172 0.000 2.352 61 Y HA 0.287 4.837 4.550 -0.000 0.000 0.339 61 Y C 0.848 176.845 175.900 0.163 0.000 0.992 61 Y CA -1.151 56.983 58.100 0.056 0.000 1.100 61 Y CB 1.577 40.025 38.460 -0.019 0.000 1.192 61 Y HN 0.400 nan 8.280 nan 0.000 0.458 62 N N 2.670 121.562 118.700 0.320 0.000 2.454 62 N HA -0.100 4.640 4.740 -0.000 0.000 0.260 62 N C 0.988 176.713 175.510 0.357 0.000 1.218 62 N CA 0.407 53.723 53.050 0.445 0.000 0.904 62 N CB 1.156 39.919 38.487 0.459 0.000 1.065 62 N HN 0.791 nan 8.380 nan 0.000 0.462 63 E N 3.568 123.941 120.200 0.287 0.000 2.208 63 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 63 E C 0.757 177.447 176.600 0.150 0.000 1.014 63 E CA 1.805 58.319 56.400 0.191 0.000 0.819 63 E CB 0.102 29.888 29.700 0.144 0.000 0.735 63 E HN 0.653 nan 8.360 nan 0.000 0.469 64 K N -1.416 119.100 120.400 0.192 0.000 2.504 64 K HA -0.036 4.284 4.320 -0.000 0.000 0.195 64 K C 0.656 177.186 176.600 -0.115 0.000 1.036 64 K CA 0.527 56.843 56.287 0.048 0.000 0.984 64 K CB 0.097 32.619 32.500 0.037 0.000 0.788 64 K HN 0.182 nan 8.250 nan 0.000 0.488 65 F N 0.226 120.151 119.950 -0.042 0.000 2.767 65 F HA 0.202 4.729 4.527 -0.000 0.000 0.323 65 F C 1.496 177.124 175.800 -0.286 0.000 1.091 65 F CA -0.471 57.445 58.000 -0.140 0.000 1.192 65 F CB 0.332 39.243 39.000 -0.148 0.000 1.056 65 F HN -0.231 nan 8.300 nan 0.000 0.571 66 K N 0.534 120.889 120.400 -0.075 0.000 2.090 66 K HA -0.262 4.058 4.320 -0.000 0.000 0.218 66 K C 2.254 178.688 176.600 -0.277 0.000 1.055 66 K CA 1.918 58.071 56.287 -0.224 0.000 0.941 66 K CB -0.882 31.600 32.500 -0.030 0.000 0.722 66 K HN 0.446 nan 8.250 nan 0.000 0.458 67 G N 0.872 109.570 108.800 -0.169 0.000 2.403 67 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 67 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 67 G C 1.506 176.300 174.900 -0.176 0.000 1.154 67 G CA 0.885 45.893 45.100 -0.153 0.000 0.784 67 G HN 0.254 nan 8.290 nan 0.000 0.538 68 K N 0.484 120.781 120.400 -0.171 0.000 2.031 68 K HA 0.320 4.640 4.320 -0.000 0.000 0.205 68 K C 1.232 177.718 176.600 -0.190 0.000 1.049 68 K CA 0.919 57.122 56.287 -0.140 0.000 0.939 68 K CB -0.151 32.298 32.500 -0.084 0.000 0.717 68 K HN 0.241 nan 8.250 nan 0.000 0.438 69 A N 0.459 123.105 122.820 -0.290 0.000 2.312 69 A HA 0.493 4.813 4.320 -0.000 0.000 0.328 69 A C -0.881 176.251 177.584 -0.752 0.000 1.158 69 A CA -0.361 51.400 52.037 -0.461 0.000 0.821 69 A CB 0.987 19.721 19.000 -0.443 0.000 1.170 69 A HN 0.373 nan 8.150 nan 0.000 0.490 70 T N -0.201 114.030 114.554 -0.537 0.000 3.170 70 T HA 0.589 4.938 4.350 -0.000 0.000 0.315 70 T C -0.869 173.782 174.700 -0.082 0.000 0.967 70 T CA -0.456 61.443 62.100 -0.334 0.000 1.024 70 T CB 0.037 68.812 68.868 -0.155 0.000 1.018 70 T HN 0.261 nan 8.240 nan 0.000 0.449 71 F N 2.183 122.228 119.950 0.160 0.000 2.371 71 F HA 0.800 5.326 4.527 -0.000 0.000 0.329 71 F C 1.246 177.120 175.800 0.124 0.000 1.107 71 F CA -0.714 57.353 58.000 0.111 0.000 1.137 71 F CB 1.202 40.316 39.000 0.190 0.000 1.214 71 F HN 0.822 nan 8.300 nan 0.000 0.536 72 T N -1.105 113.661 114.554 0.353 0.000 2.792 72 T HA 0.888 5.238 4.350 -0.000 0.000 0.303 72 T C -1.310 173.477 174.700 0.145 0.000 1.310 72 T CA -1.038 61.195 62.100 0.222 0.000 1.007 72 T CB 1.799 70.809 68.868 0.236 0.000 1.335 72 T HN 0.921 nan 8.240 nan 0.000 0.504 73 A N 0.675 123.528 122.820 0.055 0.000 2.517 73 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 73 A C -1.988 175.593 177.584 -0.005 0.000 1.050 73 A CA -0.677 51.361 52.037 0.002 0.000 0.694 73 A CB 1.824 20.846 19.000 0.036 0.000 1.277 73 A HN 0.808 nan 8.150 nan 0.000 0.400 74 D N 1.711 122.088 120.400 -0.038 0.000 2.381 74 D HA 0.478 5.118 4.640 -0.000 0.000 0.235 74 D C 1.253 177.634 176.300 0.135 0.000 1.068 74 D CA 0.369 54.377 54.000 0.014 0.000 0.832 74 D CB 1.579 42.356 40.800 -0.039 0.000 1.101 74 D HN 0.444 nan 8.370 nan 0.000 0.515 75 T N 0.354 114.986 114.554 0.131 0.000 2.896 75 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 75 T C 1.857 176.627 174.700 0.117 0.000 1.050 75 T CA 1.090 63.305 62.100 0.192 0.000 1.140 75 T CB -0.262 68.652 68.868 0.077 0.000 0.877 75 T HN 0.385 nan 8.240 nan 0.000 0.457 76 S N 1.864 117.596 115.700 0.053 0.000 2.399 76 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 76 S C 2.247 176.843 174.600 -0.007 0.000 1.022 76 S CA 1.116 59.329 58.200 0.021 0.000 0.983 76 S CB -0.623 62.588 63.200 0.019 0.000 0.803 76 S HN 0.475 nan 8.310 nan 0.000 0.480 77 S N 1.475 117.162 115.700 -0.021 0.000 2.458 77 S HA 0.073 4.543 4.470 -0.000 0.000 0.223 77 S C 0.420 174.903 174.600 -0.195 0.000 1.019 77 S CA 0.551 58.710 58.200 -0.069 0.000 0.937 77 S CB -0.723 62.459 63.200 -0.031 0.000 0.788 77 S HN 0.507 nan 8.310 nan 0.000 0.511 78 N N 0.824 119.347 118.700 -0.294 0.000 2.815 78 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 78 N C -0.814 174.034 175.510 -1.102 0.000 1.114 78 N CA 1.213 53.752 53.050 -0.851 0.000 0.717 78 N CB -1.722 36.418 38.487 -0.578 0.000 1.074 78 N HN 0.688 nan 8.380 nan 0.000 0.555 79 T N -3.280 110.864 114.554 -0.684 0.000 2.916 79 T HA 0.842 5.192 4.350 -0.000 0.000 0.298 79 T C -0.366 174.116 174.700 -0.363 0.000 1.031 79 T CA -0.302 61.520 62.100 -0.463 0.000 0.993 79 T CB 2.333 71.058 68.868 -0.237 0.000 1.045 79 T HN 0.345 nan 8.240 nan 0.000 0.454 80 A N 2.589 125.345 122.820 -0.107 0.000 2.324 80 A HA 0.786 5.106 4.320 -0.000 0.000 0.330 80 A C -1.400 176.329 177.584 0.242 0.000 1.165 80 A CA -0.788 51.298 52.037 0.081 0.000 0.813 80 A CB 0.522 19.695 19.000 0.288 0.000 1.197 80 A HN 0.769 nan 8.150 nan 0.000 0.484 81 Y N 0.396 120.910 120.300 0.356 0.000 2.468 81 Y HA 0.680 5.230 4.550 -0.000 0.000 0.342 81 Y C 0.108 176.031 175.900 0.039 0.000 1.021 81 Y CA -1.299 56.932 58.100 0.219 0.000 1.079 81 Y CB 1.998 40.526 38.460 0.113 0.000 1.226 81 Y HN 0.725 nan 8.280 nan 0.000 0.460 82 M N 2.851 122.356 119.600 -0.159 0.000 2.395 82 M HA 0.467 4.947 4.480 -0.000 0.000 0.307 82 M C -1.619 174.517 176.300 -0.274 0.000 1.091 82 M CA -0.500 54.528 55.300 -0.454 0.000 0.919 82 M CB 2.115 33.879 32.600 -1.393 0.000 1.662 82 M HN 0.821 nan 8.290 nan 0.000 0.440 83 Q N 5.072 124.755 119.800 -0.194 0.000 2.310 83 Q HA 0.506 4.846 4.340 -0.000 0.000 0.270 83 Q C -2.017 173.864 176.000 -0.198 0.000 1.025 83 Q CA -0.620 55.079 55.803 -0.172 0.000 0.772 83 Q CB 1.707 30.384 28.738 -0.101 0.000 1.253 83 Q HN 0.820 nan 8.270 nan 0.000 0.450 84 L N 4.177 125.283 121.223 -0.195 0.000 2.260 84 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 84 L C -0.197 176.609 176.870 -0.106 0.000 1.057 84 L CA -0.778 53.966 54.840 -0.161 0.000 0.811 84 L CB 0.540 42.500 42.059 -0.166 0.000 1.184 84 L HN 0.552 nan 8.230 nan 0.000 0.429 85 N N 1.566 120.205 118.700 -0.101 0.000 2.524 85 N HA 0.150 4.889 4.740 -0.000 0.000 0.283 85 N C 0.185 175.660 175.510 -0.058 0.000 1.142 85 N CA -0.357 52.646 53.050 -0.077 0.000 0.984 85 N CB 1.542 39.978 38.487 -0.085 0.000 1.155 85 N HN 0.517 nan 8.380 nan 0.000 0.467 86 S N -0.008 115.665 115.700 -0.044 0.000 3.484 86 S HA -0.166 4.304 4.470 -0.000 0.000 0.384 86 S C 0.690 175.276 174.600 -0.023 0.000 0.932 86 S CA 0.094 58.274 58.200 -0.033 0.000 1.293 86 S CB -1.580 61.597 63.200 -0.038 0.000 0.919 86 S HN 0.413 nan 8.310 nan 0.000 0.540 90 S N 0.441 116.158 115.700 0.027 0.000 2.462 90 S HA -0.142 4.327 4.470 -0.000 0.000 0.243 90 S C 0.933 175.561 174.600 0.046 0.000 1.003 90 S CA 1.396 59.619 58.200 0.038 0.000 0.970 90 S CB -0.362 62.851 63.200 0.022 0.000 0.762 90 S HN 0.757 nan 8.310 nan 0.000 0.510 91 E N 0.438 120.660 120.200 0.036 0.000 2.444 91 E HA 0.129 4.479 4.350 -0.000 0.000 0.191 91 E C 0.287 176.921 176.600 0.056 0.000 1.041 91 E CA -0.073 56.349 56.400 0.038 0.000 0.883 91 E CB 0.162 29.867 29.700 0.009 0.000 1.024 91 E HN 0.480 nan 8.360 nan 0.000 0.470 92 D N 0.531 120.983 120.400 0.087 0.000 2.367 92 D HA 0.031 4.671 4.640 -0.000 0.000 0.207 92 D C -0.001 176.413 176.300 0.189 0.000 1.034 92 D CA 0.263 54.360 54.000 0.162 0.000 0.861 92 D CB 0.466 41.361 40.800 0.158 0.000 0.943 92 D HN -0.066 nan 8.370 nan 0.000 0.515 93 S N 0.870 116.644 115.700 0.125 0.000 2.515 93 S HA 0.432 4.902 4.470 -0.000 0.000 0.285 93 S C 0.359 174.985 174.600 0.043 0.000 1.265 93 S CA -0.165 58.100 58.200 0.109 0.000 1.079 93 S CB 1.075 64.339 63.200 0.106 0.000 0.877 93 S HN 0.366 nan 8.310 nan 0.000 0.493 94 A N 3.163 125.962 122.820 -0.035 0.000 2.375 94 A HA 0.566 4.886 4.320 -0.000 0.000 0.299 94 A C -1.497 175.912 177.584 -0.292 0.000 1.044 94 A CA -0.756 51.184 52.037 -0.163 0.000 0.585 94 A CB 0.413 19.266 19.000 -0.245 0.000 1.438 94 A HN 0.533 nan 8.150 nan 0.000 0.574 95 V N 0.741 120.473 119.914 -0.303 0.000 2.427 95 V HA 0.562 4.682 4.120 -0.000 0.000 0.286 95 V C -1.299 174.546 176.094 -0.415 0.000 1.034 95 V CA -0.154 61.972 62.300 -0.288 0.000 0.893 95 V CB 0.927 32.633 31.823 -0.195 0.000 0.982 95 V HN 0.645 nan 8.190 nan 0.000 0.452 96 Y N 4.083 124.349 120.300 -0.057 0.000 2.352 96 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 96 Y C -0.257 175.658 175.900 0.024 0.000 0.992 96 Y CA -0.694 57.459 58.100 0.088 0.000 1.100 96 Y CB 1.325 39.884 38.460 0.164 0.000 1.192 96 Y HN 0.526 nan 8.280 nan 0.000 0.458 97 Y N 0.992 121.580 120.300 0.480 0.000 2.602 97 Y HA 0.650 5.200 4.550 -0.000 0.000 0.330 97 Y C -0.115 175.880 175.900 0.158 0.000 1.114 97 Y CA -1.156 57.161 58.100 0.362 0.000 1.182 97 Y CB 1.685 40.439 38.460 0.489 0.000 1.305 97 Y HN 0.651 nan 8.280 nan 0.000 0.502 98 c N 0.423 119.058 118.600 0.057 0.000 2.505 98 c HA 0.955 5.525 4.570 -0.000 0.000 0.342 98 c C -0.501 173.354 174.090 -0.392 0.000 1.121 98 c CA -0.922 55.079 56.329 -0.546 0.000 1.306 98 c CB -0.279 41.618 42.510 -1.023 0.000 1.897 98 c HN 0.959 nan 8.230 nan 0.000 0.446 99 A N 3.514 125.997 122.820 -0.562 0.000 2.354 99 A HA 0.905 5.225 4.320 -0.000 0.000 0.321 99 A C -0.387 176.979 177.584 -0.364 0.000 1.125 99 A CA -0.756 50.918 52.037 -0.606 0.000 0.799 99 A CB 1.101 19.283 19.000 -1.363 0.000 1.293 99 A HN 1.002 nan 8.150 nan 0.000 0.452 100 R N 1.435 121.804 120.500 -0.217 0.000 2.221 100 R HA 0.160 4.500 4.340 -0.000 0.000 0.327 100 R C -0.633 175.605 176.300 -0.104 0.000 1.033 100 R CA -0.484 55.533 56.100 -0.138 0.000 0.887 100 R CB 0.369 30.546 30.300 -0.206 0.000 1.057 100 R HN 0.753 nan 8.270 nan 0.000 0.455 101 N N 3.115 121.802 118.700 -0.021 0.000 2.405 101 N HA -0.057 4.683 4.740 -0.000 0.000 0.260 101 N C -0.472 175.097 175.510 0.098 0.000 1.152 101 N CA 0.165 53.238 53.050 0.038 0.000 0.948 101 N CB 0.265 38.782 38.487 0.049 0.000 1.111 101 N HN 0.579 nan 8.380 nan 0.000 0.485 102 H N 1.819 120.878 119.070 -0.018 0.000 2.942 102 H HA 0.123 4.679 4.556 -0.000 0.000 0.384 102 H C 1.235 176.652 175.328 0.147 0.000 1.438 102 H CA 1.526 57.576 56.048 0.004 0.000 1.453 102 H CB 0.269 30.014 29.762 -0.028 0.000 1.451 102 H HN 0.656 nan 8.280 nan 0.000 0.604 103 G N -0.327 108.310 108.800 -0.272 0.000 2.489 103 G HA2 0.042 4.002 3.960 -0.000 0.000 0.271 103 G HA3 0.042 4.002 3.960 -0.000 0.000 0.271 103 G C 1.139 175.962 174.900 -0.129 0.000 1.427 103 G CA 0.045 45.108 45.100 -0.061 0.000 1.057 103 G HN 0.656 nan 8.290 nan 0.000 0.532 104 S N 0.096 115.687 115.700 -0.181 0.000 2.365 104 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 104 S C 0.410 174.633 174.600 -0.628 0.000 1.039 104 S CA 2.108 60.054 58.200 -0.424 0.000 1.033 104 S CB -1.122 61.989 63.200 -0.149 0.000 0.887 104 S HN 0.352 nan 8.310 nan 0.000 0.447 105 P HA -0.116 nan 4.420 nan 0.000 0.209 105 P C -0.434 176.695 177.300 -0.285 0.000 1.080 105 P CA 1.492 64.495 63.100 -0.162 0.000 0.971 105 P CB -0.081 31.657 31.700 0.063 0.000 0.768 106 D N -1.077 119.217 120.400 -0.177 0.000 2.453 106 D HA 0.236 4.876 4.640 -0.000 0.000 0.238 106 D C -0.250 175.965 176.300 -0.141 0.000 1.088 106 D CA -0.331 53.560 54.000 -0.183 0.000 0.854 106 D CB 0.336 41.042 40.800 -0.156 0.000 1.076 106 D HN 0.051 nan 8.370 nan 0.000 0.533 107 F N 1.383 121.331 119.950 -0.004 0.000 2.471 107 F HA 0.044 4.571 4.527 -0.000 0.000 0.353 107 F C 1.787 177.555 175.800 -0.053 0.000 1.113 107 F CA 0.065 58.010 58.000 -0.093 0.000 1.262 107 F CB 0.386 39.318 39.000 -0.114 0.000 1.146 107 F HN 0.433 nan 8.300 nan 0.000 0.578 108 H N -0.540 118.604 119.070 0.123 0.000 3.080 108 H HA -0.147 4.409 4.556 -0.000 0.000 0.254 108 H C -0.698 174.622 175.328 -0.013 0.000 1.179 108 H CA 0.345 56.385 56.048 -0.012 0.000 1.144 108 H CB -1.756 27.940 29.762 -0.109 0.000 1.261 108 H HN 0.253 nan 8.280 nan 0.000 0.333 109 V N 3.050 123.014 119.914 0.083 0.000 2.348 109 V HA 0.168 4.288 4.120 -0.000 0.000 0.270 109 V C 1.146 177.266 176.094 0.043 0.000 1.037 109 V CA -0.286 62.041 62.300 0.045 0.000 0.872 109 V CB 1.176 32.983 31.823 -0.026 0.000 1.002 109 V HN 0.173 nan 8.190 nan 0.000 0.464 110 M N 3.466 123.090 119.600 0.040 0.000 2.143 110 M HA 0.336 4.816 4.480 -0.000 0.000 0.348 110 M C 0.353 176.672 176.300 0.031 0.000 1.375 110 M CA -0.397 54.870 55.300 -0.054 0.000 1.124 110 M CB 0.367 32.785 32.600 -0.303 0.000 1.669 110 M HN 0.674 nan 8.290 nan 0.000 0.469 111 D N 1.371 121.781 120.400 0.017 0.000 2.277 111 D HA -0.007 4.633 4.640 -0.000 0.000 0.209 111 D C -0.449 175.742 176.300 -0.181 0.000 0.970 111 D CA 0.958 54.936 54.000 -0.036 0.000 0.874 111 D CB -0.044 40.751 40.800 -0.009 0.000 0.982 111 D HN 0.543 nan 8.370 nan 0.000 0.504 112 Y N -0.715 119.592 120.300 0.011 0.000 2.350 112 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 112 Y C -0.811 175.098 175.900 0.015 0.000 0.961 112 Y CA -1.301 56.845 58.100 0.075 0.000 1.100 112 Y CB 1.190 39.663 38.460 0.022 0.000 1.179 112 Y HN -0.195 nan 8.280 nan 0.000 0.454 113 W N 1.609 122.961 121.300 0.086 0.000 2.570 113 W HA 0.669 5.328 4.660 -0.000 0.000 0.337 113 W C 0.663 177.259 176.519 0.128 0.000 1.067 113 W CA -0.826 56.559 57.345 0.068 0.000 1.229 113 W CB 1.290 30.733 29.460 -0.028 0.000 1.355 113 W HN 0.700 nan 8.180 nan 0.000 0.555 114 G N 1.083 110.091 108.800 0.347 0.000 2.583 114 G HA2 0.092 4.052 3.960 -0.000 0.000 0.275 114 G HA3 0.092 4.052 3.960 -0.000 0.000 0.275 114 G C 0.726 175.857 174.900 0.385 0.000 1.342 114 G CA -0.218 45.054 45.100 0.286 0.000 1.030 114 G HN 0.583 nan 8.290 nan 0.000 0.520 115 Q N -0.934 119.033 119.800 0.278 0.000 2.302 115 Q HA 0.282 4.622 4.340 -0.000 0.000 0.202 115 Q C 0.823 176.982 176.000 0.264 0.000 0.936 115 Q CA 1.045 57.003 55.803 0.257 0.000 0.886 115 Q CB 0.232 29.063 28.738 0.154 0.000 0.986 115 Q HN 1.738 nan 8.270 nan 0.000 0.487 116 G N 0.860 109.748 108.800 0.147 0.000 3.233 116 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 116 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 116 G C -0.777 174.080 174.900 -0.073 0.000 1.153 116 G CA -0.277 44.687 45.100 -0.227 0.000 0.853 116 G HN 0.157 nan 8.290 nan 0.000 0.582 117 T N 0.943 115.485 114.554 -0.020 0.000 2.943 117 T HA 0.763 5.113 4.350 -0.000 0.000 0.284 117 T C 0.304 175.039 174.700 0.058 0.000 1.015 117 T CA 0.094 62.239 62.100 0.075 0.000 1.042 117 T CB 1.783 70.754 68.868 0.172 0.000 1.055 117 T HN 1.246 nan 8.240 nan 0.000 0.500 118 S N 1.565 117.309 115.700 0.073 0.000 2.561 118 S HA 0.684 5.154 4.470 -0.000 0.000 0.303 118 S C -0.921 173.744 174.600 0.108 0.000 1.110 118 S CA -0.761 57.478 58.200 0.065 0.000 1.034 118 S CB 0.113 63.333 63.200 0.033 0.000 1.010 118 S HN 0.550 nan 8.310 nan 0.000 0.482 119 I N 3.572 124.230 120.570 0.148 0.000 2.474 119 I HA 0.427 4.597 4.170 -0.000 0.000 0.294 119 I C -0.501 175.699 176.117 0.139 0.000 1.005 119 I CA -0.550 60.850 61.300 0.167 0.000 1.113 119 I CB 2.544 40.709 38.000 0.275 0.000 1.289 119 I HN 0.502 nan 8.210 nan 0.000 0.436 120 T N 4.939 119.570 114.554 0.129 0.000 2.906 120 T HA 0.358 4.708 4.350 -0.000 0.000 0.302 120 T C -0.455 174.337 174.700 0.154 0.000 1.002 120 T CA -0.403 61.785 62.100 0.147 0.000 0.988 120 T CB 1.525 70.488 68.868 0.158 0.000 0.972 120 T HN 0.139 nan 8.240 nan 0.000 0.447 121 V N 3.012 123.012 119.914 0.144 0.000 2.407 121 V HA 0.806 4.925 4.120 -0.000 0.000 0.278 121 V C 0.230 176.405 176.094 0.135 0.000 1.037 121 V CA -0.385 61.989 62.300 0.124 0.000 0.900 121 V CB 1.435 33.313 31.823 0.091 0.000 0.983 121 V HN 0.909 nan 8.190 nan 0.000 0.459 122 S N 2.486 118.271 115.700 0.140 0.000 2.590 122 S HA 0.186 4.655 4.470 -0.000 0.000 0.286 122 S C 0.467 175.090 174.600 0.039 0.000 1.147 122 S CA -0.041 58.218 58.200 0.098 0.000 0.963 122 S CB 1.461 64.781 63.200 0.199 0.000 1.124 122 S HN 0.988 nan 8.310 nan 0.000 0.458 123 S N 2.902 118.585 115.700 -0.028 0.000 2.803 123 S HA 0.405 4.875 4.470 -0.000 0.000 0.226 123 S C 0.943 175.470 174.600 -0.121 0.000 0.962 123 S CA 0.121 58.297 58.200 -0.041 0.000 0.968 123 S CB -0.386 62.793 63.200 -0.035 0.000 0.786 123 S HN 1.069 nan 8.310 nan 0.000 0.527 124 A N 1.527 124.166 122.820 -0.301 0.000 2.327 124 A HA 0.600 4.920 4.320 -0.000 0.000 0.255 124 A C 0.107 177.502 177.584 -0.315 0.000 1.099 124 A CA -0.465 51.206 52.037 -0.610 0.000 0.801 124 A CB 0.305 18.319 19.000 -1.644 0.000 1.062 124 A HN 0.408 nan 8.150 nan 0.000 0.496 125 K N 0.125 120.418 120.400 -0.180 0.000 2.385 125 K HA 0.585 4.905 4.320 -0.000 0.000 0.248 125 K C -0.298 176.519 176.600 0.361 0.000 0.955 125 K CA -0.733 55.638 56.287 0.140 0.000 0.816 125 K CB 0.001 32.539 32.500 0.064 0.000 1.250 125 K HN 0.507 nan 8.250 nan 0.000 0.434 126 T N 1.415 116.180 114.554 0.350 0.000 2.906 126 T HA 0.257 4.607 4.350 -0.000 0.000 0.329 126 T C -0.161 174.697 174.700 0.264 0.000 1.091 126 T CA 0.269 62.551 62.100 0.304 0.000 1.127 126 T CB 0.015 68.960 68.868 0.129 0.000 1.035 126 T HN 0.559 nan 8.240 nan 0.000 0.547 127 T N 0.841 115.585 114.554 0.316 0.000 2.885 127 T HA 0.580 4.930 4.350 -0.000 0.000 0.322 127 T C -0.828 174.054 174.700 0.304 0.000 1.387 127 T CA -0.742 61.514 62.100 0.261 0.000 1.041 127 T CB 1.476 70.485 68.868 0.234 0.000 1.287 127 T HN 0.793 nan 8.240 nan 0.000 0.491 128 A N 3.230 126.166 122.820 0.193 0.000 2.328 128 A HA 0.700 5.020 4.320 -0.000 0.000 0.284 128 A C -2.347 175.282 177.584 0.075 0.000 1.160 128 A CA -1.599 50.530 52.037 0.153 0.000 0.818 128 A CB 0.106 19.160 19.000 0.089 0.000 1.087 128 A HN 0.515 nan 8.150 nan 0.000 0.504 129 P HA 0.208 nan 4.420 nan 0.000 0.241 129 P C -2.697 174.519 177.300 -0.140 0.000 1.780 129 P CA -1.438 61.621 63.100 -0.068 0.000 1.111 129 P CB -0.026 31.498 31.700 -0.293 0.000 1.852 130 P HA -0.065 nan 4.420 nan 0.000 0.255 130 P C 0.101 177.037 177.300 -0.607 0.000 1.173 130 P CA 0.508 63.419 63.100 -0.316 0.000 0.780 130 P CB 0.387 31.930 31.700 -0.262 0.000 0.758 131 V N 6.305 125.962 119.914 -0.428 0.000 2.465 131 V HA 0.193 4.313 4.120 -0.000 0.000 0.279 131 V C -0.017 175.885 176.094 -0.321 0.000 1.045 131 V CA -0.123 61.958 62.300 -0.366 0.000 0.938 131 V CB 0.072 31.781 31.823 -0.190 0.000 0.986 131 V HN 0.349 nan 8.190 nan 0.000 0.467 132 Y N 5.437 125.749 120.300 0.021 0.000 2.393 132 Y HA 0.517 5.066 4.550 -0.000 0.000 0.341 132 Y C -2.173 173.755 175.900 0.047 0.000 0.988 132 Y CA -3.466 54.653 58.100 0.032 0.000 1.078 132 Y CB 1.680 40.162 38.460 0.037 0.000 1.203 132 Y HN 0.424 nan 8.280 nan 0.000 0.453 133 P HA 0.146 nan 4.420 nan 0.000 0.287 133 P C -0.840 176.559 177.300 0.164 0.000 1.294 133 P CA -0.141 63.062 63.100 0.170 0.000 0.776 133 P CB 1.202 32.984 31.700 0.136 0.000 0.889 134 L N 3.634 124.967 121.223 0.183 0.000 2.270 134 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 134 L C 0.712 177.652 176.870 0.117 0.000 1.059 134 L CA -0.317 54.609 54.840 0.145 0.000 0.839 134 L CB 0.350 42.504 42.059 0.158 0.000 1.221 134 L HN 0.411 nan 8.230 nan 0.000 0.431 135 A N 6.398 129.268 122.820 0.084 0.000 2.292 135 A HA 0.760 5.079 4.320 -0.000 0.000 0.319 135 A C -2.065 175.544 177.584 0.041 0.000 1.206 135 A CA -1.229 50.845 52.037 0.061 0.000 0.835 135 A CB 0.312 19.344 19.000 0.054 0.000 1.164 135 A HN 0.526 nan 8.150 nan 0.000 0.505 136 P HA 0.164 nan 4.420 nan 0.000 0.267 136 P C 0.664 177.974 177.300 0.017 0.000 1.195 136 P CA 0.441 63.553 63.100 0.020 0.000 0.773 136 P CB 0.430 32.137 31.700 0.012 0.000 0.837 137 G N 0.418 109.225 108.800 0.012 0.000 2.491 137 G HA2 0.065 4.025 3.960 -0.000 0.000 0.242 137 G HA3 0.065 4.025 3.960 -0.000 0.000 0.242 137 G C 1.134 176.038 174.900 0.007 0.000 1.266 137 G CA -0.200 44.905 45.100 0.009 0.000 0.844 137 G HN 0.484 nan 8.290 nan 0.000 0.571 138 S N 1.151 116.855 115.700 0.006 0.000 2.520 138 S HA 0.035 4.504 4.470 -0.000 0.000 0.249 138 S C 1.812 176.415 174.600 0.004 0.000 0.983 138 S CA 0.734 58.937 58.200 0.006 0.000 0.958 138 S CB -0.808 62.395 63.200 0.005 0.000 0.750 138 S HN 1.136 nan 8.310 nan 0.000 0.527 139 A N 1.065 123.887 122.820 0.004 0.000 2.644 139 A HA 0.436 4.756 4.320 -0.000 0.000 0.230 139 A C 1.002 178.588 177.584 0.002 0.000 1.080 139 A CA 0.408 52.447 52.037 0.002 0.000 0.773 139 A CB -0.683 18.318 19.000 0.002 0.000 1.007 139 A HN 0.899 nan 8.150 nan 0.000 0.512 144 T N 1.643 116.196 114.554 -0.002 0.000 2.817 144 T HA 0.317 4.666 4.350 -0.000 0.000 0.293 144 T C 1.079 175.777 174.700 -0.004 0.000 0.964 144 T CA 0.211 62.309 62.100 -0.002 0.000 1.085 144 T CB 0.372 69.238 68.868 -0.003 0.000 0.921 144 T HN 0.516 nan 8.240 nan 0.000 0.502 145 N N 2.606 121.304 118.700 -0.003 0.000 2.004 145 N HA -0.184 4.556 4.740 -0.000 0.000 0.196 145 N C 2.009 177.516 175.510 -0.005 0.000 1.080 145 N CA 1.708 54.756 53.050 -0.004 0.000 0.881 145 N CB -0.258 38.227 38.487 -0.003 0.000 1.073 145 N HN 0.773 nan 8.380 nan 0.000 0.439 146 S N 1.611 117.307 115.700 -0.005 0.000 2.407 146 S HA -0.029 4.441 4.470 -0.000 0.000 0.192 146 S C 0.895 175.489 174.600 -0.011 0.000 1.169 146 S CA 0.628 58.823 58.200 -0.008 0.000 1.496 146 S CB -0.303 62.894 63.200 -0.006 0.000 0.918 146 S HN 0.143 nan 8.310 nan 0.000 0.388 147 M N 1.928 121.521 119.600 -0.012 0.000 2.314 147 M HA 0.580 5.059 4.480 -0.000 0.000 0.342 147 M C -0.604 175.686 176.300 -0.018 0.000 1.171 147 M CA -0.519 54.770 55.300 -0.018 0.000 1.098 147 M CB 0.906 33.495 32.600 -0.018 0.000 1.559 147 M HN 0.248 nan 8.290 nan 0.000 0.459 148 V N 1.210 121.108 119.914 -0.027 0.000 2.919 148 V HA 0.656 4.776 4.120 -0.000 0.000 0.316 148 V C 0.020 176.090 176.094 -0.041 0.000 1.077 148 V CA -0.581 61.703 62.300 -0.026 0.000 0.977 148 V CB 2.292 34.100 31.823 -0.025 0.000 1.039 148 V HN 0.929 nan 8.190 nan 0.000 0.441 149 T N 4.278 118.812 114.554 -0.033 0.000 2.848 149 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 149 T C -1.048 173.624 174.700 -0.046 0.000 0.995 149 T CA -0.353 61.719 62.100 -0.046 0.000 0.970 149 T CB 1.109 69.971 68.868 -0.010 0.000 0.976 149 T HN 0.210 nan 8.240 nan 0.000 0.441 150 L N 2.159 123.318 121.223 -0.106 0.000 2.319 150 L HA 0.901 5.241 4.340 -0.000 0.000 0.267 150 L C 0.602 177.457 176.870 -0.026 0.000 1.011 150 L CA -0.395 54.400 54.840 -0.075 0.000 0.818 150 L CB 1.821 43.795 42.059 -0.141 0.000 1.316 150 L HN 0.853 nan 8.230 nan 0.000 0.432 151 G N -0.083 108.815 108.800 0.165 0.000 2.660 151 G HA2 0.545 4.505 3.960 -0.000 0.000 0.294 151 G HA3 0.545 4.505 3.960 -0.000 0.000 0.294 151 G C -1.931 173.263 174.900 0.489 0.000 1.369 151 G CA -0.314 44.990 45.100 0.342 0.000 0.912 151 G HN 0.625 nan 8.290 nan 0.000 0.479 152 c N 1.845 120.737 118.600 0.486 0.000 2.498 152 c HA 0.787 5.357 4.570 -0.000 0.000 0.316 152 c C -0.971 173.217 174.090 0.164 0.000 1.209 152 c CA -0.753 55.715 56.329 0.230 0.000 1.518 152 c CB 0.927 43.388 42.510 -0.081 0.000 2.147 152 c HN 0.688 nan 8.230 nan 0.000 0.483 153 L N 7.575 128.867 121.223 0.116 0.000 2.388 153 L HA 0.537 4.877 4.340 -0.000 0.000 0.267 153 L C -0.750 176.127 176.870 0.012 0.000 0.995 153 L CA -0.030 54.876 54.840 0.109 0.000 0.864 153 L CB 1.282 43.451 42.059 0.183 0.000 1.216 153 L HN 0.578 nan 8.230 nan 0.000 0.430 154 V N 5.361 125.283 119.914 0.014 0.000 2.389 154 V HA 0.378 4.498 4.120 -0.000 0.000 0.264 154 V C 0.337 176.486 176.094 0.092 0.000 1.049 154 V CA -0.462 61.821 62.300 -0.029 0.000 0.932 154 V CB 1.179 32.965 31.823 -0.063 0.000 1.011 154 V HN 0.651 nan 8.190 nan 0.000 0.475 155 K N 3.516 123.923 120.400 0.012 0.000 2.259 155 K HA 0.625 4.945 4.320 -0.000 0.000 0.252 155 K C 0.525 177.185 176.600 0.099 0.000 0.936 155 K CA -0.084 56.248 56.287 0.075 0.000 0.810 155 K CB 1.689 34.230 32.500 0.069 0.000 1.143 155 K HN 0.985 nan 8.250 nan 0.000 0.427 156 G N 4.003 112.846 108.800 0.071 0.000 2.354 156 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.278 156 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.278 156 G C -0.898 174.075 174.900 0.121 0.000 0.953 156 G CA 1.011 46.139 45.100 0.047 0.000 1.346 156 G HN 0.634 nan 8.290 nan 0.000 0.467 157 Y N -1.067 119.277 120.300 0.075 0.000 2.605 157 Y HA 0.877 5.426 4.550 -0.000 0.000 0.343 157 Y C -0.766 175.275 175.900 0.235 0.000 1.036 157 Y CA -3.000 55.127 58.100 0.045 0.000 1.065 157 Y CB 1.578 39.886 38.460 -0.254 0.000 1.288 157 Y HN 0.459 nan 8.280 nan 0.000 0.481 158 F N 3.653 123.775 119.950 0.287 0.000 2.605 158 F HA 0.734 5.261 4.527 -0.000 0.000 0.320 158 F C -3.144 172.828 175.800 0.287 0.000 1.159 158 F CA -2.098 56.022 58.000 0.199 0.000 0.999 158 F CB 2.669 41.742 39.000 0.123 0.000 1.258 158 F HN 0.472 nan 8.300 nan 0.000 0.464 159 P HA 0.312 nan 4.420 nan 0.000 0.332 159 P C -1.145 175.992 177.300 -0.272 0.000 1.233 159 P CA -0.459 62.149 63.100 -0.820 0.000 0.836 159 P CB 1.808 32.566 31.700 -1.570 0.000 1.369 160 E N 0.383 120.275 120.200 -0.513 0.000 2.418 160 E HA 0.156 4.506 4.350 -0.000 0.000 0.261 160 E C -1.623 174.906 176.600 -0.117 0.000 1.070 160 E CA -0.418 55.843 56.400 -0.231 0.000 0.931 160 E CB -0.180 29.350 29.700 -0.283 0.000 0.954 160 E HN 0.421 nan 8.360 nan 0.000 0.439 161 P HA 0.519 nan 4.420 nan 0.000 0.342 161 P C -0.932 176.362 177.300 -0.009 0.000 1.231 161 P CA -0.560 62.543 63.100 0.006 0.000 0.801 161 P CB 1.422 33.121 31.700 -0.002 0.000 1.419 162 V N -1.577 118.292 119.914 -0.075 0.000 3.147 162 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 162 V C -0.803 175.223 176.094 -0.113 0.000 1.209 162 V CA -0.469 61.730 62.300 -0.169 0.000 1.023 162 V CB 2.240 33.769 31.823 -0.490 0.000 1.059 162 V HN 0.598 nan 8.190 nan 0.000 0.435 163 T N 1.938 116.421 114.554 -0.119 0.000 2.864 163 T HA 0.654 5.004 4.350 -0.000 0.000 0.310 163 T C -0.425 174.196 174.700 -0.132 0.000 1.040 163 T CA -0.280 61.762 62.100 -0.097 0.000 0.977 163 T CB 1.389 70.213 68.868 -0.073 0.000 0.976 163 T HN 0.353 nan 8.240 nan 0.000 0.459 173 S N 0.519 116.237 115.700 0.030 0.000 3.447 173 S HA -0.208 4.262 4.470 -0.000 0.000 0.371 173 S C 1.428 176.041 174.600 0.022 0.000 0.951 173 S CA 1.376 59.582 58.200 0.010 0.000 1.269 173 S CB -1.314 61.888 63.200 0.003 0.000 0.919 173 S HN 0.979 nan 8.310 nan 0.000 0.516 174 G N -0.280 108.542 108.800 0.037 0.000 2.253 174 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.251 174 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.251 174 G C 1.122 176.049 174.900 0.045 0.000 0.998 174 G CA 1.150 46.272 45.100 0.038 0.000 0.621 174 G HN 1.133 nan 8.290 nan 0.000 0.524 175 S N -0.444 115.286 115.700 0.049 0.000 2.378 175 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 175 S C 1.325 175.954 174.600 0.048 0.000 1.037 175 S CA 1.535 59.761 58.200 0.044 0.000 1.069 175 S CB -0.197 63.032 63.200 0.048 0.000 1.006 175 S HN 0.794 nan 8.310 nan 0.000 0.423 176 L N 1.813 123.083 121.223 0.078 0.000 2.282 176 L HA 0.279 4.619 4.340 -0.000 0.000 0.287 176 L C 0.750 177.673 176.870 0.089 0.000 1.075 176 L CA -0.129 54.749 54.840 0.063 0.000 0.839 176 L CB 1.042 43.138 42.059 0.061 0.000 1.219 176 L HN 0.566 nan 8.230 nan 0.000 0.434 177 S N 0.763 116.489 115.700 0.043 0.000 2.877 177 S HA 0.084 4.554 4.470 -0.000 0.000 0.230 177 S C 0.866 175.462 174.600 -0.007 0.000 0.999 177 S CA -0.109 58.117 58.200 0.042 0.000 0.866 177 S CB 0.096 63.313 63.200 0.028 0.000 0.819 177 S HN 0.488 nan 8.310 nan 0.000 0.607 178 S N 1.117 116.799 115.700 -0.029 0.000 2.560 178 S HA 0.510 4.980 4.470 -0.000 0.000 0.284 178 S C 0.669 175.213 174.600 -0.093 0.000 1.327 178 S CA 0.690 58.854 58.200 -0.061 0.000 1.055 178 S CB -0.481 62.690 63.200 -0.047 0.000 0.868 178 S HN 1.605 nan 8.310 nan 0.000 0.506 182 H N 1.624 120.673 119.070 -0.036 0.000 2.609 182 H HA 0.684 5.240 4.556 -0.000 0.000 0.344 182 H C -0.674 174.543 175.328 -0.184 0.000 1.040 182 H CA -0.226 55.714 56.048 -0.179 0.000 1.216 182 H CB 2.182 31.804 29.762 -0.233 0.000 1.529 182 H HN 0.662 nan 8.280 nan 0.000 0.519 183 T N 4.848 119.314 114.554 -0.147 0.000 2.840 183 T HA 0.459 4.809 4.350 -0.000 0.000 0.287 183 T C -0.758 173.818 174.700 -0.207 0.000 0.991 183 T CA -0.546 61.525 62.100 -0.048 0.000 0.964 183 T CB -0.101 68.812 68.868 0.076 0.000 0.954 183 T HN 0.192 nan 8.240 nan 0.000 0.438 184 F N 4.868 124.896 119.950 0.129 0.000 2.375 184 F HA 0.485 5.011 4.527 -0.000 0.000 0.333 184 F C -1.744 174.113 175.800 0.096 0.000 1.104 184 F CA -2.499 55.560 58.000 0.098 0.000 1.149 184 F CB 0.058 39.105 39.000 0.079 0.000 1.190 184 F HN 0.375 nan 8.300 nan 0.000 0.533 185 P HA 0.089 nan 4.420 nan 0.000 0.262 185 P C -0.654 176.766 177.300 0.199 0.000 1.182 185 P CA -0.075 63.138 63.100 0.188 0.000 0.761 185 P CB 0.298 32.089 31.700 0.151 0.000 0.795 186 A N 3.448 126.399 122.820 0.218 0.000 2.520 186 A HA 0.282 4.602 4.320 -0.000 0.000 0.235 186 A C -0.092 177.575 177.584 0.138 0.000 1.065 186 A CA 0.296 52.479 52.037 0.244 0.000 0.764 186 A CB -0.036 19.206 19.000 0.403 0.000 1.002 186 A HN 0.394 nan 8.150 nan 0.000 0.502 187 V N 3.487 123.418 119.914 0.028 0.000 2.569 187 V HA 0.275 4.395 4.120 -0.000 0.000 0.301 187 V C -0.104 175.839 176.094 -0.252 0.000 1.044 187 V CA -0.434 61.813 62.300 -0.088 0.000 0.874 187 V CB 1.491 33.290 31.823 -0.040 0.000 1.002 187 V HN 0.852 nan 8.190 nan 0.000 0.424 188 L N 4.399 125.354 121.223 -0.447 0.000 2.433 188 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 188 L C 0.182 176.888 176.870 -0.273 0.000 1.128 188 L CA 0.433 54.937 54.840 -0.560 0.000 0.875 188 L CB 0.575 42.220 42.059 -0.690 0.000 1.171 188 L HN 0.786 nan 8.230 nan 0.000 0.463 189 Q N 4.491 124.165 119.800 -0.209 0.000 2.357 189 Q HA 0.313 4.653 4.340 -0.000 0.000 0.266 189 Q C -0.072 175.863 176.000 -0.108 0.000 1.021 189 Q CA -0.165 55.564 55.803 -0.123 0.000 0.784 189 Q CB 1.451 30.141 28.738 -0.081 0.000 1.243 189 Q HN 0.883 nan 8.270 nan 0.000 0.465 194 L N 1.739 122.923 121.223 -0.066 0.000 2.346 194 L HA 0.479 4.818 4.340 -0.000 0.000 0.276 194 L C -0.587 176.233 176.870 -0.084 0.000 1.006 194 L CA -0.976 53.869 54.840 0.009 0.000 0.817 194 L CB 1.501 43.553 42.059 -0.012 0.000 1.272 194 L HN -0.158 nan 8.230 nan 0.000 0.421 195 Y N 0.891 120.962 120.300 -0.382 0.000 2.309 195 Y HA 0.422 4.972 4.550 -0.000 0.000 0.327 195 Y C 0.502 176.010 175.900 -0.654 0.000 1.172 195 Y CA -0.488 57.282 58.100 -0.550 0.000 1.280 195 Y CB 1.302 39.312 38.460 -0.751 0.000 1.234 195 Y HN 0.411 nan 8.280 nan 0.000 0.512 196 T N 5.006 119.471 114.554 -0.147 0.000 2.893 196 T HA 0.732 5.082 4.350 -0.000 0.000 0.293 196 T C -1.165 173.615 174.700 0.133 0.000 1.027 196 T CA -0.785 61.327 62.100 0.020 0.000 0.988 196 T CB 1.282 70.154 68.868 0.008 0.000 1.043 196 T HN 0.594 nan 8.240 nan 0.000 0.461 197 L N 0.298 121.649 121.223 0.214 0.000 2.518 197 L HA 0.957 5.297 4.340 -0.000 0.000 0.257 197 L C -0.848 176.133 176.870 0.185 0.000 0.980 197 L CA -0.746 54.219 54.840 0.209 0.000 0.837 197 L CB 2.231 44.449 42.059 0.265 0.000 1.410 197 L HN 0.706 nan 8.230 nan 0.000 0.410 198 S N 0.847 116.681 115.700 0.224 0.000 2.599 198 S HA 0.876 5.346 4.470 -0.000 0.000 0.294 198 S C -0.700 174.164 174.600 0.439 0.000 1.094 198 S CA -0.629 57.721 58.200 0.251 0.000 0.931 198 S CB 1.761 65.046 63.200 0.143 0.000 1.093 198 S HN 0.927 nan 8.310 nan 0.000 0.488 199 S N 0.717 116.679 115.700 0.436 0.000 2.575 199 S HA 0.717 5.187 4.470 -0.000 0.000 0.278 199 S C -0.763 174.217 174.600 0.633 0.000 1.139 199 S CA -0.476 58.048 58.200 0.540 0.000 0.954 199 S CB 1.286 64.751 63.200 0.442 0.000 1.054 199 S HN 1.280 nan 8.310 nan 0.000 0.483 200 S N 2.928 118.935 115.700 0.511 0.000 2.621 200 S HA 0.887 5.357 4.470 -0.000 0.000 0.302 200 S C -0.745 173.856 174.600 0.003 0.000 1.093 200 S CA -0.638 57.730 58.200 0.279 0.000 1.017 200 S CB 1.645 65.032 63.200 0.312 0.000 1.077 200 S HN 1.213 nan 8.310 nan 0.000 0.517 201 V N 1.392 121.135 119.914 -0.285 0.000 2.851 201 V HA 0.727 4.847 4.120 -0.000 0.000 0.307 201 V C -1.274 174.646 176.094 -0.289 0.000 1.129 201 V CA -0.114 61.899 62.300 -0.478 0.000 0.932 201 V CB 2.146 33.270 31.823 -1.165 0.000 1.024 201 V HN 1.098 nan 8.190 nan 0.000 0.426 202 T N 6.228 120.661 114.554 -0.202 0.000 2.833 202 T HA 0.639 4.989 4.350 -0.000 0.000 0.297 202 T C -0.639 173.991 174.700 -0.116 0.000 1.015 202 T CA -0.212 61.814 62.100 -0.123 0.000 0.963 202 T CB 1.077 69.912 68.868 -0.055 0.000 0.955 202 T HN 1.257 nan 8.240 nan 0.000 0.449 203 V N 2.311 122.161 119.914 -0.106 0.000 2.914 203 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 203 V C -2.997 173.064 176.094 -0.054 0.000 1.084 203 V CA -3.293 58.959 62.300 -0.081 0.000 0.963 203 V CB 1.643 33.414 31.823 -0.087 0.000 1.025 203 V HN 0.423 nan 8.190 nan 0.000 0.432 204 P HA 0.067 nan 4.420 nan 0.000 0.269 204 P C 0.947 178.232 177.300 -0.026 0.000 1.211 204 P CA 0.411 63.494 63.100 -0.028 0.000 0.781 204 P CB 0.572 32.259 31.700 -0.022 0.000 0.877 205 S N 0.398 116.087 115.700 -0.019 0.000 2.537 205 S HA -0.044 4.426 4.470 -0.000 0.000 0.240 205 S C 0.701 175.294 174.600 -0.012 0.000 0.981 205 S CA 0.618 58.809 58.200 -0.015 0.000 0.948 205 S CB -0.529 62.665 63.200 -0.011 0.000 0.759 205 S HN 0.461 nan 8.310 nan 0.000 0.531 213 S N -0.397 115.307 115.700 0.006 0.000 2.954 213 S HA 0.140 4.610 4.470 -0.000 0.000 0.234 213 S C 0.651 175.257 174.600 0.009 0.000 0.978 213 S CA 0.168 58.372 58.200 0.007 0.000 1.045 213 S CB 0.244 63.446 63.200 0.004 0.000 0.807 213 S HN 0.153 nan 8.310 nan 0.000 0.508 214 E N 0.282 120.490 120.200 0.013 0.000 2.419 214 E HA 0.468 4.817 4.350 -0.000 0.000 0.222 214 E C -0.874 175.742 176.600 0.027 0.000 0.826 214 E CA -0.678 55.732 56.400 0.017 0.000 0.903 214 E CB 0.893 30.601 29.700 0.014 0.000 1.838 214 E HN 0.111 nan 8.360 nan 0.000 0.403 215 T N 0.786 115.362 114.554 0.037 0.000 3.686 215 T HA 0.218 4.567 4.350 -0.000 0.000 0.248 215 T C -0.659 174.086 174.700 0.075 0.000 1.090 215 T CA -0.319 61.811 62.100 0.050 0.000 1.659 215 T CB 0.176 69.069 68.868 0.043 0.000 0.780 215 T HN 0.159 nan 8.240 nan 0.000 0.632 216 V N 2.033 122.000 119.914 0.089 0.000 2.521 216 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 216 V C 0.663 176.893 176.094 0.227 0.000 1.034 216 V CA -0.103 62.287 62.300 0.150 0.000 1.045 216 V CB 0.382 32.265 31.823 0.100 0.000 0.974 216 V HN 0.599 nan 8.190 nan 0.000 0.480 217 T N 3.698 118.405 114.554 0.254 0.000 2.908 217 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 217 T C -0.480 174.285 174.700 0.108 0.000 1.034 217 T CA -0.403 61.805 62.100 0.180 0.000 1.010 217 T CB 1.788 70.704 68.868 0.079 0.000 1.068 217 T HN 0.856 nan 8.240 nan 0.000 0.481 218 c N 3.325 121.871 118.600 -0.091 0.000 2.265 218 c HA 0.436 5.006 4.570 -0.000 0.000 0.332 218 c C 0.101 174.016 174.090 -0.291 0.000 1.248 218 c CA -0.746 55.312 56.329 -0.451 0.000 1.727 218 c CB -1.812 40.413 42.510 -0.474 0.000 2.348 218 c HN 0.851 nan 8.230 nan 0.000 0.519 219 N N 4.456 122.969 118.700 -0.313 0.000 2.527 219 N HA 0.385 5.125 4.740 -0.000 0.000 0.236 219 N C -0.879 174.502 175.510 -0.216 0.000 0.999 219 N CA -0.307 52.625 53.050 -0.197 0.000 0.935 219 N CB 1.579 39.985 38.487 -0.135 0.000 1.132 219 N HN 0.532 nan 8.380 nan 0.000 0.511 220 V N 2.098 121.899 119.914 -0.188 0.000 2.459 220 V HA 0.812 4.932 4.120 -0.000 0.000 0.295 220 V C -0.886 175.126 176.094 -0.138 0.000 1.029 220 V CA -0.403 61.785 62.300 -0.186 0.000 0.874 220 V CB 1.215 32.913 31.823 -0.208 0.000 0.985 220 V HN 0.642 nan 8.190 nan 0.000 0.438 221 A N 4.990 127.734 122.820 -0.128 0.000 2.353 221 A HA 0.524 4.844 4.320 -0.000 0.000 0.299 221 A C -0.804 176.750 177.584 -0.050 0.000 1.089 221 A CA -0.491 51.498 52.037 -0.080 0.000 0.736 221 A CB 0.704 19.662 19.000 -0.070 0.000 1.195 221 A HN 1.074 nan 8.150 nan 0.000 0.447 222 H N 4.602 123.573 119.070 -0.163 0.000 2.680 222 H HA 0.268 4.823 4.556 -0.000 0.000 0.260 222 H C -1.987 173.268 175.328 -0.122 0.000 1.328 222 H CA -2.214 53.726 56.048 -0.179 0.000 1.269 222 H CB 0.944 30.593 29.762 -0.188 0.000 1.446 222 H HN 0.385 nan 8.280 nan 0.000 0.527 223 P HA -0.172 nan 4.420 nan 0.000 0.227 223 P C 0.876 178.021 177.300 -0.258 0.000 1.145 223 P CA 1.151 64.158 63.100 -0.154 0.000 0.769 223 P CB 0.278 31.917 31.700 -0.101 0.000 0.769 224 A N -0.328 122.178 122.820 -0.524 0.000 1.859 224 A HA -0.045 4.275 4.320 -0.000 0.000 0.212 224 A C 2.034 179.379 177.584 -0.397 0.000 1.238 224 A CA 1.529 53.256 52.037 -0.517 0.000 0.613 224 A CB -1.051 17.532 19.000 -0.696 0.000 0.904 224 A HN 0.261 nan 8.150 nan 0.000 0.457 225 S N -0.725 114.680 115.700 -0.493 0.000 2.671 225 S HA 0.243 4.713 4.470 -0.000 0.000 0.220 225 S C 0.432 174.963 174.600 -0.116 0.000 0.951 225 S CA 0.588 58.682 58.200 -0.177 0.000 0.932 225 S CB -0.393 62.793 63.200 -0.024 0.000 0.777 225 S HN 0.660 nan 8.310 nan 0.000 0.508 226 S N 1.394 116.998 115.700 -0.159 0.000 3.550 226 S HA -0.128 4.342 4.470 -0.000 0.000 0.372 226 S C -0.096 174.477 174.600 -0.045 0.000 0.966 226 S CA 0.892 59.038 58.200 -0.091 0.000 1.229 226 S CB -1.929 61.228 63.200 -0.071 0.000 0.917 226 S HN 0.775 nan 8.310 nan 0.000 0.496 227 T N 1.883 116.426 114.554 -0.018 0.000 2.821 227 T HA 0.447 4.797 4.350 -0.000 0.000 0.307 227 T C -0.114 174.577 174.700 -0.015 0.000 1.034 227 T CA -0.646 61.455 62.100 0.001 0.000 0.953 227 T CB 1.230 70.119 68.868 0.035 0.000 0.968 227 T HN 0.264 nan 8.240 nan 0.000 0.462 228 K N 3.291 123.674 120.400 -0.028 0.000 2.235 228 K HA 0.657 4.977 4.320 -0.000 0.000 0.266 228 K C -1.247 175.327 176.600 -0.043 0.000 0.980 228 K CA -0.563 55.699 56.287 -0.041 0.000 0.849 228 K CB 0.739 33.216 32.500 -0.038 0.000 1.098 228 K HN 0.361 nan 8.250 nan 0.000 0.445 229 V N 2.905 122.784 119.914 -0.060 0.000 2.971 229 V HA 0.455 4.575 4.120 -0.000 0.000 0.309 229 V C -1.272 174.780 176.094 -0.070 0.000 1.130 229 V CA -0.966 61.300 62.300 -0.056 0.000 0.964 229 V CB 2.477 34.264 31.823 -0.060 0.000 1.029 229 V HN 0.792 nan 8.190 nan 0.000 0.427 230 D N 1.826 122.195 120.400 -0.051 0.000 2.780 230 D HA 0.662 5.302 4.640 -0.000 0.000 0.242 230 D C -0.889 175.394 176.300 -0.029 0.000 1.135 230 D CA -0.487 53.483 54.000 -0.051 0.000 0.859 230 D CB 2.080 42.860 40.800 -0.033 0.000 1.530 230 D HN 0.423 nan 8.370 nan 0.000 0.493 231 K N 2.125 122.509 120.400 -0.027 0.000 2.565 231 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 231 K C -0.932 175.694 176.600 0.042 0.000 0.958 231 K CA -1.098 55.195 56.287 0.010 0.000 0.806 231 K CB 1.955 34.463 32.500 0.014 0.000 1.194 231 K HN 0.133 nan 8.250 nan 0.000 0.434 232 K N 3.417 123.853 120.400 0.060 0.000 2.258 232 K HA 0.226 4.546 4.320 -0.000 0.000 0.284 232 K C 0.614 177.277 176.600 0.105 0.000 1.051 232 K CA -0.676 55.665 56.287 0.089 0.000 0.923 232 K CB 0.214 32.755 32.500 0.069 0.000 1.046 232 K HN 0.411 nan 8.250 nan 0.000 0.474 237 P HA 0.617 nan 4.420 nan 0.000 0.272 237 P C -0.590 176.724 177.300 0.024 0.000 1.243 237 P CA 0.212 63.329 63.100 0.028 0.000 0.803 237 P CB 0.290 32.003 31.700 0.022 0.000 0.974 238 R N 0.000 120.511 120.500 0.019 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 56.109 56.100 0.015 0.000 0.921 238 R CB 0.000 30.309 30.300 0.015 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535