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 2gt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMFLRQEDFA TVVRSTPLVS LDFIVENSRG EFLLGKRTNR PAQGYWFVPG DATA SEQUENCE GRVQKDETLE AAFERLTMAE LGLRLPITAG QFYGVWQHFY DDNFSGTDFT DATA SEQUENCE THFVVLGFRF RVSEEELLLP DEQHDDYRWL TSDALLASDN VHANSRAYFL DATA SEQUENCE AEKRTGVPGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.319 55.300 0.033 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 M N 2.301 121.927 119.600 0.044 0.000 2.356 2 M HA 0.354 4.834 4.480 0.000 0.000 0.215 2 M C -2.230 174.095 176.300 0.041 0.000 0.978 2 M CA -0.263 55.062 55.300 0.043 0.000 0.972 2 M CB 1.188 33.798 32.600 0.017 0.000 2.529 2 M HN 0.600 nan 8.290 nan 0.000 0.447 3 F N 5.699 125.608 119.950 -0.068 0.000 2.404 3 F HA 0.577 5.104 4.527 0.000 0.000 0.358 3 F C -1.134 174.600 175.800 -0.110 0.000 1.120 3 F CA -0.312 57.616 58.000 -0.120 0.000 1.144 3 F CB 0.600 39.529 39.000 -0.118 0.000 1.133 3 F HN 0.438 nan 8.300 nan 0.000 0.495 4 L N 6.498 127.366 121.223 -0.592 0.000 2.375 4 L HA 0.436 4.776 4.340 0.000 0.000 0.271 4 L C 0.441 177.130 176.870 -0.302 0.000 1.107 4 L CA -0.990 53.662 54.840 -0.313 0.000 0.806 4 L CB 0.883 42.827 42.059 -0.192 0.000 1.146 4 L HN 0.613 nan 8.230 nan 0.000 0.447 5 R N 1.491 121.957 120.500 -0.056 0.000 2.738 5 R HA 0.006 4.346 4.340 0.000 0.000 0.268 5 R C 0.848 177.181 176.300 0.054 0.000 1.062 5 R CA -0.383 55.733 56.100 0.025 0.000 1.158 5 R CB 0.528 30.866 30.300 0.062 0.000 1.046 5 R HN 0.719 nan 8.270 nan 0.000 0.493 6 Q N 1.434 121.305 119.800 0.118 0.000 2.133 6 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 6 Q C 0.953 177.126 176.000 0.288 0.000 0.991 6 Q CA 2.719 58.671 55.803 0.248 0.000 0.867 6 Q CB -0.020 28.876 28.738 0.264 0.000 0.911 6 Q HN 0.862 nan 8.270 nan 0.000 0.417 7 E N 0.403 120.709 120.200 0.177 0.000 2.046 7 E HA -0.125 4.225 4.350 0.000 0.000 0.190 7 E C 1.830 178.499 176.600 0.114 0.000 0.982 7 E CA 1.340 57.822 56.400 0.136 0.000 0.800 7 E CB -0.182 29.570 29.700 0.086 0.000 0.756 7 E HN 0.459 nan 8.360 nan 0.000 0.449 8 D N -0.240 120.218 120.400 0.096 0.000 2.117 8 D HA -0.141 4.499 4.640 0.000 0.000 0.197 8 D C 1.560 177.930 176.300 0.117 0.000 0.987 8 D CA 0.673 54.716 54.000 0.072 0.000 0.829 8 D CB -0.218 40.610 40.800 0.047 0.000 0.961 8 D HN 0.072 nan 8.370 nan 0.000 0.460 9 F N 1.565 121.492 119.950 -0.039 0.000 2.186 9 F HA -0.053 4.474 4.527 0.000 0.000 0.299 9 F C 2.162 178.041 175.800 0.131 0.000 1.090 9 F CA 1.021 58.977 58.000 -0.074 0.000 1.307 9 F CB -0.547 38.273 39.000 -0.299 0.000 1.019 9 F HN -0.075 nan 8.300 nan 0.000 0.489 10 A N -0.495 122.483 122.820 0.263 0.000 1.883 10 A HA -0.218 4.102 4.320 0.000 0.000 0.217 10 A C 2.254 179.747 177.584 -0.152 0.000 1.186 10 A CA 2.500 54.673 52.037 0.228 0.000 0.624 10 A CB -1.461 17.699 19.000 0.266 0.000 0.822 10 A HN 0.409 nan 8.150 nan 0.000 0.444 11 T N -0.321 114.160 114.554 -0.122 0.000 2.684 11 T HA -0.139 4.211 4.350 0.000 0.000 0.267 11 T C 1.893 176.473 174.700 -0.200 0.000 1.036 11 T CA 1.630 63.617 62.100 -0.187 0.000 1.148 11 T CB -0.539 68.275 68.868 -0.091 0.000 0.863 11 T HN 0.154 nan 8.240 nan 0.000 0.436 12 V N 1.248 121.078 119.914 -0.140 0.000 2.255 12 V HA -0.175 3.945 4.120 0.000 0.000 0.247 12 V C 2.687 178.659 176.094 -0.204 0.000 1.051 12 V CA 1.547 63.765 62.300 -0.136 0.000 1.018 12 V CB -0.742 31.048 31.823 -0.055 0.000 0.641 12 V HN 0.322 nan 8.190 nan 0.000 0.445 13 V N -0.049 119.688 119.914 -0.294 0.000 2.407 13 V HA -0.265 3.855 4.120 0.000 0.000 0.248 13 V C 2.542 178.561 176.094 -0.124 0.000 1.055 13 V CA 2.376 64.547 62.300 -0.215 0.000 1.049 13 V CB -0.846 30.907 31.823 -0.118 0.000 0.662 13 V HN 0.505 nan 8.190 nan 0.000 0.455 14 R N -0.003 120.269 120.500 -0.381 0.000 2.092 14 R HA -0.116 4.224 4.340 0.000 0.000 0.231 14 R C 2.151 178.315 176.300 -0.227 0.000 1.119 14 R CA 1.834 57.620 56.100 -0.522 0.000 0.970 14 R CB -0.102 29.553 30.300 -1.074 0.000 0.864 14 R HN 0.512 nan 8.270 nan 0.000 0.440 15 S N -1.102 114.483 115.700 -0.191 0.000 2.503 15 S HA 0.057 4.527 4.470 0.000 0.000 0.217 15 S C 0.402 174.967 174.600 -0.058 0.000 0.999 15 S CA 0.341 58.475 58.200 -0.111 0.000 0.914 15 S CB 0.827 63.961 63.200 -0.109 0.000 0.782 15 S HN 0.386 nan 8.310 nan 0.000 0.520 16 T N 1.584 116.101 114.554 -0.062 0.000 2.830 16 T HA 0.405 4.755 4.350 0.000 0.000 0.322 16 T C -3.245 171.388 174.700 -0.111 0.000 1.501 16 T CA -1.595 60.472 62.100 -0.054 0.000 1.036 16 T CB 1.159 69.988 68.868 -0.066 0.000 1.379 16 T HN -0.267 nan 8.240 nan 0.000 0.493 17 P HA 0.381 nan 4.420 nan 0.000 0.269 17 P C -0.608 176.504 177.300 -0.314 0.000 1.209 17 P CA -0.309 62.518 63.100 -0.456 0.000 0.776 17 P CB 0.324 31.624 31.700 -0.666 0.000 0.876 18 L N 1.782 122.772 121.223 -0.387 0.000 2.399 18 L HA 0.567 4.907 4.340 0.000 0.000 0.265 18 L C 0.499 177.310 176.870 -0.099 0.000 1.089 18 L CA -1.032 53.642 54.840 -0.276 0.000 0.802 18 L CB 1.299 43.018 42.059 -0.566 0.000 1.180 18 L HN 0.159 nan 8.230 nan 0.000 0.454 19 V N 0.718 120.657 119.914 0.042 0.000 2.513 19 V HA 0.775 4.895 4.120 0.000 0.000 0.299 19 V C -0.197 176.033 176.094 0.227 0.000 1.035 19 V CA -0.043 62.334 62.300 0.128 0.000 0.889 19 V CB 1.774 33.645 31.823 0.078 0.000 0.988 19 V HN 0.908 nan 8.190 nan 0.000 0.440 20 S N 6.356 122.193 115.700 0.229 0.000 2.632 20 S HA 0.826 5.296 4.470 0.000 0.000 0.289 20 S C -1.022 173.628 174.600 0.083 0.000 1.115 20 S CA -1.034 57.251 58.200 0.142 0.000 0.889 20 S CB 1.754 64.967 63.200 0.021 0.000 1.116 20 S HN 0.922 nan 8.310 nan 0.000 0.486 21 L N 1.391 122.611 121.223 -0.004 0.000 2.341 21 L HA 0.637 4.977 4.340 0.000 0.000 0.278 21 L C -1.159 175.480 176.870 -0.385 0.000 1.005 21 L CA -0.792 54.043 54.840 -0.008 0.000 0.818 21 L CB 1.539 43.662 42.059 0.107 0.000 1.259 21 L HN 0.577 nan 8.230 nan 0.000 0.418 22 D N 1.983 122.229 120.400 -0.256 0.000 2.256 22 D HA 0.521 5.161 4.640 0.000 0.000 0.246 22 D C -0.992 175.137 176.300 -0.285 0.000 1.042 22 D CA -0.003 53.770 54.000 -0.379 0.000 0.841 22 D CB 1.714 42.407 40.800 -0.179 0.000 1.223 22 D HN 0.047 nan 8.370 nan 0.000 0.470 23 F N 1.773 121.726 119.950 0.005 0.000 2.388 23 F HA 0.413 4.940 4.527 0.000 0.000 0.358 23 F C 0.296 175.967 175.800 -0.215 0.000 1.122 23 F CA -1.037 56.932 58.000 -0.051 0.000 1.056 23 F CB 0.507 39.520 39.000 0.023 0.000 1.155 23 F HN 0.107 nan 8.300 nan 0.000 0.461 24 I N 4.588 125.059 120.570 -0.164 0.000 2.282 24 I HA 0.231 4.401 4.170 0.000 0.000 0.290 24 I C -0.430 175.574 176.117 -0.188 0.000 1.090 24 I CA -0.111 61.076 61.300 -0.188 0.000 1.231 24 I CB 0.406 38.143 38.000 -0.438 0.000 1.434 24 I HN 0.206 nan 8.210 nan 0.000 0.487 25 V N 5.934 125.817 119.914 -0.052 0.000 2.370 25 V HA 0.364 4.485 4.120 0.000 0.000 0.279 25 V C 0.159 176.371 176.094 0.198 0.000 1.029 25 V CA -0.701 61.525 62.300 -0.125 0.000 0.870 25 V CB 1.499 33.260 31.823 -0.103 0.000 0.984 25 V HN 0.631 nan 8.190 nan 0.000 0.451 26 E N 4.175 124.427 120.200 0.086 0.000 2.183 26 E HA 0.402 4.752 4.350 0.000 0.000 0.271 26 E C -0.523 176.059 176.600 -0.030 0.000 0.919 26 E CA -0.707 55.623 56.400 -0.117 0.000 0.781 26 E CB 1.362 30.912 29.700 -0.250 0.000 1.140 26 E HN 0.873 nan 8.360 nan 0.000 0.402 27 N N 1.130 119.731 118.700 -0.166 0.000 2.538 27 N HA 0.017 4.757 4.740 0.000 0.000 0.292 27 N C 0.590 175.934 175.510 -0.276 0.000 1.262 27 N CA -0.115 52.722 53.050 -0.355 0.000 0.976 27 N CB 0.587 38.519 38.487 -0.925 0.000 1.161 27 N HN 0.362 nan 8.380 nan 0.000 0.598 28 S N -1.354 114.189 115.700 -0.263 0.000 2.547 28 S HA -0.007 4.463 4.470 0.000 0.000 0.235 28 S C 0.962 175.459 174.600 -0.172 0.000 0.980 28 S CA 0.276 58.369 58.200 -0.178 0.000 0.941 28 S CB -0.396 62.715 63.200 -0.148 0.000 0.763 28 S HN 0.596 nan 8.310 nan 0.000 0.532 29 R N 0.519 120.887 120.500 -0.221 0.000 2.432 29 R HA 0.308 4.648 4.340 0.000 0.000 0.260 29 R C 1.180 177.381 176.300 -0.165 0.000 0.935 29 R CA 0.304 56.298 56.100 -0.176 0.000 1.080 29 R CB 0.115 30.302 30.300 -0.188 0.000 1.155 29 R HN 0.509 nan 8.270 nan 0.000 0.531 30 G N 1.963 110.636 108.800 -0.212 0.000 2.176 30 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 30 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 30 G C -0.299 174.388 174.900 -0.355 0.000 1.024 30 G CA 0.165 45.115 45.100 -0.250 0.000 0.755 30 G HN 0.401 nan 8.290 nan 0.000 0.507 31 E N -1.169 118.827 120.200 -0.340 0.000 2.222 31 E HA 0.725 5.075 4.350 0.000 0.000 0.267 31 E C -0.564 175.910 176.600 -0.211 0.000 0.963 31 E CA -0.852 55.442 56.400 -0.178 0.000 0.837 31 E CB 1.078 30.807 29.700 0.049 0.000 1.183 31 E HN 0.149 nan 8.360 nan 0.000 0.403 32 F N 1.099 121.197 119.950 0.248 0.000 2.508 32 F HA 0.302 4.829 4.527 0.000 0.000 0.325 32 F C -0.229 175.574 175.800 0.004 0.000 1.090 32 F CA -1.106 57.006 58.000 0.187 0.000 0.945 32 F CB 0.945 39.981 39.000 0.059 0.000 1.156 32 F HN 0.238 nan 8.300 nan 0.000 0.463 33 L N 4.159 125.323 121.223 -0.099 0.000 2.380 33 L HA 0.513 4.853 4.340 0.000 0.000 0.273 33 L C -1.068 175.724 176.870 -0.129 0.000 1.138 33 L CA 0.075 54.553 54.840 -0.603 0.000 0.832 33 L CB 0.251 41.791 42.059 -0.865 0.000 1.124 33 L HN 0.493 nan 8.230 nan 0.000 0.454 34 L N 4.541 125.722 121.223 -0.069 0.000 2.408 34 L HA 0.745 5.085 4.340 0.000 0.000 0.268 34 L C 0.096 177.207 176.870 0.402 0.000 0.986 34 L CA -0.590 54.367 54.840 0.195 0.000 0.820 34 L CB 2.062 44.215 42.059 0.155 0.000 1.303 34 L HN 0.739 nan 8.230 nan 0.000 0.411 35 G N 1.332 110.345 108.800 0.356 0.000 2.453 35 G HA2 0.579 4.539 3.960 0.000 0.000 0.323 35 G HA3 0.579 4.539 3.960 0.000 0.000 0.323 35 G C -1.331 173.489 174.900 -0.135 0.000 1.198 35 G CA -0.617 44.472 45.100 -0.018 0.000 0.959 35 G HN 0.576 nan 8.290 nan 0.000 0.482 36 K N 0.079 120.083 120.400 -0.659 0.000 2.143 36 K HA 0.601 4.921 4.320 0.000 0.000 0.272 36 K C -0.496 175.869 176.600 -0.392 0.000 1.001 36 K CA -0.921 54.855 56.287 -0.853 0.000 0.915 36 K CB 2.027 33.666 32.500 -1.436 0.000 1.047 36 K HN 0.279 nan 8.250 nan 0.000 0.458 37 R N 1.851 122.230 120.500 -0.202 0.000 2.215 37 R HA 0.077 4.417 4.340 0.000 0.000 0.337 37 R C 0.497 176.718 176.300 -0.131 0.000 1.010 37 R CA -0.049 55.986 56.100 -0.108 0.000 0.871 37 R CB 0.462 30.772 30.300 0.017 0.000 1.134 37 R HN 0.960 nan 8.270 nan 0.000 0.477 38 T N -0.412 114.054 114.554 -0.147 0.000 3.035 38 T HA 0.117 4.467 4.350 0.000 0.000 0.259 38 T C 0.346 175.002 174.700 -0.072 0.000 1.078 38 T CA 0.254 62.281 62.100 -0.121 0.000 1.132 38 T CB -0.172 68.622 68.868 -0.123 0.000 0.900 38 T HN 0.514 nan 8.240 nan 0.000 0.480 39 N N 0.593 119.257 118.700 -0.058 0.000 2.476 39 N HA 0.479 5.219 4.740 0.000 0.000 0.276 39 N C -0.448 175.044 175.510 -0.031 0.000 1.204 39 N CA -1.042 51.991 53.050 -0.027 0.000 0.974 39 N CB 0.945 39.435 38.487 0.005 0.000 1.204 39 N HN 0.114 nan 8.380 nan 0.000 0.543 40 R N 0.729 121.219 120.500 -0.016 0.000 2.738 40 R HA 0.173 4.513 4.340 0.000 0.000 0.268 40 R C -2.068 174.218 176.300 -0.023 0.000 1.062 40 R CA -0.999 55.083 56.100 -0.030 0.000 1.158 40 R CB -0.138 30.135 30.300 -0.044 0.000 1.046 40 R HN 0.450 nan 8.270 nan 0.000 0.493 41 P HA 0.050 nan 4.420 nan 0.000 0.276 41 P C -0.703 176.467 177.300 -0.216 0.000 1.244 41 P CA -0.080 62.928 63.100 -0.154 0.000 0.801 41 P CB 0.902 32.472 31.700 -0.216 0.000 1.006 42 A N 0.709 123.507 122.820 -0.038 0.000 2.610 42 A HA -0.217 4.103 4.320 0.000 0.000 0.299 42 A C 0.717 178.476 177.584 0.291 0.000 1.487 42 A CA 1.034 53.179 52.037 0.180 0.000 0.743 42 A CB -2.547 16.533 19.000 0.133 0.000 1.070 42 A HN 0.686 nan 8.150 nan 0.000 0.439 43 Q N -0.628 119.258 119.800 0.144 0.000 2.432 43 Q HA 0.417 4.757 4.340 0.000 0.000 0.264 43 Q C 1.158 177.182 176.000 0.041 0.000 1.035 43 Q CA 0.235 56.083 55.803 0.075 0.000 0.908 43 Q CB 0.585 29.322 28.738 -0.001 0.000 1.280 43 Q HN 2.066 nan 8.270 nan 0.000 0.455 44 G N 0.712 109.458 108.800 -0.090 0.000 2.157 44 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 44 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 44 G C -0.755 173.850 174.900 -0.491 0.000 0.982 44 G CA 0.110 45.030 45.100 -0.299 0.000 0.650 44 G HN 0.607 nan 8.290 nan 0.000 0.527 45 Y N -1.621 118.677 120.300 -0.002 0.000 2.598 45 Y HA 0.713 5.263 4.550 0.000 0.000 0.340 45 Y C 0.039 175.861 175.900 -0.130 0.000 1.038 45 Y CA -1.456 56.632 58.100 -0.019 0.000 1.100 45 Y CB 1.010 39.459 38.460 -0.018 0.000 1.281 45 Y HN 0.121 nan 8.280 nan 0.000 0.488 46 W N 1.778 123.103 121.300 0.042 0.000 2.417 46 W HA 0.608 5.268 4.660 0.000 0.000 0.317 46 W C -1.354 175.064 176.519 -0.169 0.000 1.121 46 W CA -0.414 56.931 57.345 -0.000 0.000 1.208 46 W CB 0.633 30.080 29.460 -0.022 0.000 1.253 46 W HN 0.172 nan 8.180 nan 0.000 0.533 47 F N 1.885 121.974 119.950 0.231 0.000 2.576 47 F HA 0.454 4.981 4.527 0.000 0.000 0.313 47 F C 0.408 176.305 175.800 0.161 0.000 1.078 47 F CA -1.561 56.528 58.000 0.149 0.000 0.921 47 F CB 1.099 40.119 39.000 0.034 0.000 1.232 47 F HN 0.126 nan 8.300 nan 0.000 0.459 48 V N 0.784 120.913 119.914 0.358 0.000 2.999 48 V HA 0.310 4.430 4.120 0.000 0.000 0.307 48 V C -2.530 173.696 176.094 0.220 0.000 1.084 48 V CA -1.450 61.010 62.300 0.266 0.000 1.155 48 V CB -0.241 31.721 31.823 0.231 0.000 0.975 48 V HN 0.515 nan 8.190 nan 0.000 0.490 49 P HA 0.606 nan 4.420 nan 0.000 0.272 49 P C 0.235 177.525 177.300 -0.017 0.000 1.230 49 P CA 0.647 63.851 63.100 0.173 0.000 0.788 49 P CB 0.860 32.730 31.700 0.283 0.000 0.949 50 G N -0.925 107.810 108.800 -0.108 0.000 2.322 50 G HA2 0.571 4.531 3.960 0.000 0.000 0.295 50 G HA3 0.571 4.531 3.960 0.000 0.000 0.295 50 G C -1.386 173.386 174.900 -0.213 0.000 1.369 50 G CA -0.026 44.841 45.100 -0.388 0.000 0.821 50 G HN 0.748 nan 8.290 nan 0.000 0.536 51 G N -1.179 107.489 108.800 -0.221 0.000 2.559 51 G HA2 0.636 4.596 3.960 0.000 0.000 0.291 51 G HA3 0.636 4.596 3.960 0.000 0.000 0.291 51 G C -1.286 173.621 174.900 0.012 0.000 1.424 51 G CA -0.738 44.322 45.100 -0.067 0.000 0.786 51 G HN 0.601 nan 8.290 nan 0.000 0.485 52 R N -0.214 120.351 120.500 0.109 0.000 2.410 52 R HA 0.558 4.898 4.340 0.000 0.000 0.288 52 R C -0.383 175.987 176.300 0.118 0.000 1.051 52 R CA -0.413 55.796 56.100 0.181 0.000 1.021 52 R CB 1.179 31.610 30.300 0.217 0.000 1.032 52 R HN 0.260 nan 8.270 nan 0.000 0.481 53 V N 4.838 124.826 119.914 0.123 0.000 2.498 53 V HA 0.112 4.232 4.120 0.000 0.000 0.279 53 V C 0.290 176.427 176.094 0.072 0.000 1.048 53 V CA -0.235 62.124 62.300 0.098 0.000 0.967 53 V CB 1.334 33.222 31.823 0.108 0.000 0.988 53 V HN 0.821 nan 8.190 nan 0.000 0.473 54 Q N 2.081 121.916 119.800 0.058 0.000 2.249 54 Q HA 0.362 4.702 4.340 0.000 0.000 0.226 54 Q C -0.129 175.892 176.000 0.035 0.000 0.983 54 Q CA -0.973 54.853 55.803 0.038 0.000 0.930 54 Q CB 0.934 29.694 28.738 0.038 0.000 1.193 54 Q HN 0.544 nan 8.270 nan 0.000 0.508 55 K N 1.445 121.859 120.400 0.024 0.000 2.484 55 K HA -0.118 4.202 4.320 0.000 0.000 0.280 55 K C -0.691 175.924 176.600 0.024 0.000 1.013 55 K CA 0.691 56.990 56.287 0.021 0.000 1.029 55 K CB 0.008 32.517 32.500 0.014 0.000 0.902 55 K HN 0.525 nan 8.250 nan 0.000 0.481 56 D N 1.381 121.795 120.400 0.023 0.000 3.059 56 D HA -0.217 4.423 4.640 0.000 0.000 0.220 56 D C -0.759 175.558 176.300 0.027 0.000 1.169 56 D CA 1.170 55.183 54.000 0.022 0.000 0.902 56 D CB -0.849 39.962 40.800 0.018 0.000 1.116 56 D HN 0.801 nan 8.370 nan 0.000 0.417 57 E N 0.968 121.189 120.200 0.035 0.000 2.156 57 E HA 0.347 4.697 4.350 0.000 0.000 0.279 57 E C 0.355 176.984 176.600 0.047 0.000 0.965 57 E CA -0.449 55.976 56.400 0.042 0.000 0.789 57 E CB 0.906 30.636 29.700 0.050 0.000 1.098 57 E HN 0.173 nan 8.360 nan 0.000 0.397 58 T N 1.511 116.091 114.554 0.043 0.000 2.856 58 T HA 0.088 4.438 4.350 0.000 0.000 0.306 58 T C 1.581 176.322 174.700 0.069 0.000 1.062 58 T CA -0.496 61.631 62.100 0.046 0.000 1.083 58 T CB 0.627 69.514 68.868 0.031 0.000 0.984 58 T HN 0.573 nan 8.240 nan 0.000 0.542 59 L N 0.460 121.730 121.223 0.078 0.000 2.083 59 L HA -0.086 4.254 4.340 0.000 0.000 0.209 59 L C 2.917 179.855 176.870 0.113 0.000 1.083 59 L CA 1.489 56.401 54.840 0.121 0.000 0.752 59 L CB -0.741 41.402 42.059 0.139 0.000 0.899 59 L HN 0.695 nan 8.230 nan 0.000 0.433 60 E N 0.617 120.849 120.200 0.053 0.000 2.058 60 E HA -0.215 4.135 4.350 0.000 0.000 0.194 60 E C 2.294 178.930 176.600 0.061 0.000 0.997 60 E CA 1.596 58.006 56.400 0.017 0.000 0.801 60 E CB -0.384 29.306 29.700 -0.016 0.000 0.746 60 E HN 0.459 nan 8.360 nan 0.000 0.450 61 A N 0.700 123.555 122.820 0.058 0.000 1.969 61 A HA 0.024 4.344 4.320 0.000 0.000 0.218 61 A C 2.321 179.957 177.584 0.086 0.000 1.169 61 A CA 1.583 53.655 52.037 0.059 0.000 0.635 61 A CB -0.685 18.339 19.000 0.041 0.000 0.810 61 A HN 0.272 nan 8.150 nan 0.000 0.445 62 A N -1.185 121.701 122.820 0.111 0.000 1.930 62 A HA -0.033 4.287 4.320 0.000 0.000 0.217 62 A C 2.003 179.688 177.584 0.168 0.000 1.175 62 A CA 1.483 53.598 52.037 0.129 0.000 0.627 62 A CB -0.695 18.387 19.000 0.138 0.000 0.815 62 A HN 0.587 nan 8.150 nan 0.000 0.443 63 F N 0.970 120.940 119.950 0.034 0.000 2.134 63 F HA -0.164 4.363 4.527 0.000 0.000 0.299 63 F C 2.281 178.046 175.800 -0.058 0.000 1.097 63 F CA 2.201 60.201 58.000 0.000 0.000 1.264 63 F CB -0.124 38.772 39.000 -0.173 0.000 1.001 63 F HN 0.365 nan 8.300 nan 0.000 0.479 64 E N -0.343 119.961 120.200 0.173 0.000 2.072 64 E HA -0.223 4.127 4.350 0.000 0.000 0.190 64 E C 2.314 178.912 176.600 -0.003 0.000 0.982 64 E CA 0.983 57.417 56.400 0.057 0.000 0.803 64 E CB -0.307 29.423 29.700 0.050 0.000 0.755 64 E HN 0.384 nan 8.360 nan 0.000 0.453 65 R N 1.073 121.590 120.500 0.027 0.000 2.075 65 R HA -0.109 4.231 4.340 0.000 0.000 0.232 65 R C 2.236 178.552 176.300 0.027 0.000 1.126 65 R CA 0.976 57.090 56.100 0.023 0.000 0.963 65 R CB -0.113 30.210 30.300 0.038 0.000 0.858 65 R HN 0.141 nan 8.270 nan 0.000 0.435 66 L N 0.478 121.736 121.223 0.058 0.000 2.131 66 L HA -0.082 4.258 4.340 0.000 0.000 0.206 66 L C 2.643 179.592 176.870 0.131 0.000 1.087 66 L CA 1.592 56.520 54.840 0.147 0.000 0.767 66 L CB -0.471 41.739 42.059 0.252 0.000 0.917 66 L HN 0.417 nan 8.230 nan 0.000 0.441 67 T N -2.534 111.900 114.554 -0.200 0.000 2.746 67 T HA -0.276 4.074 4.350 0.000 0.000 0.267 67 T C 1.778 176.375 174.700 -0.172 0.000 1.039 67 T CA 1.356 63.178 62.100 -0.462 0.000 1.142 67 T CB -0.315 68.089 68.868 -0.774 0.000 0.866 67 T HN 0.094 nan 8.240 nan 0.000 0.444 68 M N 2.595 122.132 119.600 -0.106 0.000 2.086 68 M HA 0.255 4.735 4.480 0.000 0.000 0.261 68 M C 2.472 178.765 176.300 -0.011 0.000 1.067 68 M CA 1.450 56.720 55.300 -0.050 0.000 1.116 68 M CB -1.133 31.445 32.600 -0.036 0.000 1.348 68 M HN 0.346 nan 8.290 nan 0.000 0.407 69 A N -0.551 122.278 122.820 0.015 0.000 1.898 69 A HA -0.104 4.216 4.320 0.000 0.000 0.216 69 A C 2.075 179.700 177.584 0.068 0.000 1.181 69 A CA 1.731 53.792 52.037 0.040 0.000 0.620 69 A CB -0.607 18.422 19.000 0.049 0.000 0.819 69 A HN 0.577 nan 8.150 nan 0.000 0.442 70 E N -0.627 119.634 120.200 0.101 0.000 2.216 70 E HA 0.104 4.454 4.350 0.000 0.000 0.192 70 E C 1.651 178.286 176.600 0.060 0.000 0.973 70 E CA 0.720 57.208 56.400 0.147 0.000 0.851 70 E CB 0.054 29.921 29.700 0.278 0.000 0.804 70 E HN 0.676 nan 8.360 nan 0.000 0.477 71 L N -1.447 119.781 121.223 0.008 0.000 2.749 71 L HA 0.347 4.687 4.340 0.000 0.000 0.242 71 L C 1.243 178.086 176.870 -0.044 0.000 1.103 71 L CA 0.362 55.173 54.840 -0.048 0.000 0.906 71 L CB 0.500 42.548 42.059 -0.019 0.000 1.228 71 L HN 0.120 nan 8.230 nan 0.000 0.517 72 G N 1.783 110.569 108.800 -0.024 0.000 2.147 72 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 72 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 72 G C -0.479 174.411 174.900 -0.016 0.000 1.005 72 G CA 0.395 45.489 45.100 -0.010 0.000 0.713 72 G HN 0.177 nan 8.290 nan 0.000 0.515 73 L N -0.187 121.014 121.223 -0.037 0.000 2.528 73 L HA 0.666 5.006 4.340 0.000 0.000 0.267 73 L C 0.106 176.924 176.870 -0.086 0.000 0.961 73 L CA -1.134 53.678 54.840 -0.047 0.000 0.866 73 L CB 1.532 43.572 42.059 -0.031 0.000 1.248 73 L HN 0.247 nan 8.230 nan 0.000 0.404 74 R N 5.433 125.891 120.500 -0.070 0.000 2.296 74 R HA 0.586 4.926 4.340 0.000 0.000 0.323 74 R C -1.552 174.694 176.300 -0.090 0.000 1.067 74 R CA -0.198 55.855 56.100 -0.078 0.000 0.946 74 R CB 0.264 30.537 30.300 -0.046 0.000 0.991 74 R HN 0.762 nan 8.270 nan 0.000 0.448 75 L N 7.097 128.248 121.223 -0.121 0.000 2.362 75 L HA 0.586 4.926 4.340 0.000 0.000 0.271 75 L C -2.077 174.813 176.870 0.033 0.000 1.002 75 L CA -2.541 52.240 54.840 -0.098 0.000 0.818 75 L CB 2.367 44.283 42.059 -0.238 0.000 1.298 75 L HN 0.592 nan 8.230 nan 0.000 0.420 76 P HA 0.150 nan 4.420 nan 0.000 0.276 76 P C 0.821 177.845 177.300 -0.460 0.000 1.244 76 P CA -0.363 62.664 63.100 -0.121 0.000 0.801 76 P CB 1.593 33.214 31.700 -0.132 0.000 1.006 77 I N 1.493 121.619 120.570 -0.740 0.000 2.335 77 I HA -0.252 3.918 4.170 0.000 0.000 0.251 77 I C 1.823 177.442 176.117 -0.831 0.000 1.129 77 I CA 2.120 62.552 61.300 -1.446 0.000 1.402 77 I CB -0.325 37.164 38.000 -0.853 0.000 1.069 77 I HN 0.406 nan 8.210 nan 0.000 0.424 78 T N -1.126 113.173 114.554 -0.424 0.000 2.977 78 T HA -0.042 4.308 4.350 0.000 0.000 0.271 78 T C 1.783 176.377 174.700 -0.177 0.000 1.105 78 T CA 0.839 62.808 62.100 -0.219 0.000 1.116 78 T CB -0.544 68.245 68.868 -0.132 0.000 0.878 78 T HN 0.411 nan 8.240 nan 0.000 0.509 79 A N 1.488 124.151 122.820 -0.261 0.000 2.066 79 A HA 0.487 4.807 4.320 0.000 0.000 0.218 79 A C 1.535 179.081 177.584 -0.065 0.000 1.157 79 A CA 0.539 52.476 52.037 -0.167 0.000 0.670 79 A CB -0.767 18.099 19.000 -0.224 0.000 0.804 79 A HN 0.644 nan 8.150 nan 0.000 0.453 80 G N -0.019 108.727 108.800 -0.090 0.000 2.367 80 G HA2 0.485 4.445 3.960 0.000 0.000 0.314 80 G HA3 0.485 4.445 3.960 0.000 0.000 0.314 80 G C -0.330 174.834 174.900 0.441 0.000 1.130 80 G CA -0.464 44.856 45.100 0.367 0.000 0.864 80 G HN 0.571 nan 8.290 nan 0.000 0.486 81 Q N 1.367 121.454 119.800 0.480 0.000 2.296 81 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 81 Q C -0.669 175.609 176.000 0.465 0.000 0.942 81 Q CA -0.871 55.170 55.803 0.397 0.000 0.939 81 Q CB 1.453 30.351 28.738 0.268 0.000 1.198 81 Q HN 0.367 nan 8.270 nan 0.000 0.429 82 F N 3.870 123.977 119.950 0.262 0.000 2.578 82 F HA 0.028 4.555 4.527 0.000 0.000 0.376 82 F C -0.773 175.083 175.800 0.093 0.000 1.085 82 F CA -0.013 57.977 58.000 -0.018 0.000 1.260 82 F CB 0.443 39.421 39.000 -0.037 0.000 1.095 82 F HN 0.722 nan 8.300 nan 0.000 0.573 83 Y N 5.074 124.810 120.300 -0.939 0.000 2.698 83 Y HA 0.471 5.021 4.550 0.000 0.000 0.261 83 Y C 0.241 175.794 175.900 -0.579 0.000 1.104 83 Y CA -0.050 57.701 58.100 -0.582 0.000 1.145 83 Y CB 0.206 38.512 38.460 -0.258 0.000 1.191 83 Y HN 0.954 nan 8.280 nan 0.000 0.564 84 G N 0.050 107.942 108.800 -1.514 0.000 2.662 84 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 84 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 84 G C -1.634 173.057 174.900 -0.349 0.000 1.271 84 G CA -0.665 43.922 45.100 -0.856 0.000 0.816 84 G HN 0.220 nan 8.290 nan 0.000 0.608 85 V N 1.026 120.837 119.914 -0.171 0.000 2.364 85 V HA 0.648 4.768 4.120 0.000 0.000 0.272 85 V C 0.028 176.027 176.094 -0.158 0.000 1.036 85 V CA -0.149 62.163 62.300 0.019 0.000 0.880 85 V CB 0.570 32.446 31.823 0.088 0.000 0.991 85 V HN 0.635 nan 8.190 nan 0.000 0.460 86 W N 2.641 123.942 121.300 0.002 0.000 2.671 86 W HA 0.737 5.397 4.660 0.000 0.000 0.360 86 W C -0.128 176.362 176.519 -0.049 0.000 1.128 86 W CA -0.744 56.605 57.345 0.007 0.000 1.184 86 W CB 1.087 30.599 29.460 0.087 0.000 1.415 86 W HN 0.380 nan 8.180 nan 0.000 0.604 87 Q N 0.844 120.792 119.800 0.246 0.000 2.304 87 Q HA 0.375 4.715 4.340 0.000 0.000 0.270 87 Q C -1.415 174.629 176.000 0.073 0.000 1.035 87 Q CA -0.750 55.074 55.803 0.035 0.000 0.781 87 Q CB 2.491 31.260 28.738 0.051 0.000 1.261 87 Q HN 0.526 nan 8.270 nan 0.000 0.444 88 H N 2.104 121.008 119.070 -0.277 0.000 2.589 88 H HA 0.431 4.987 4.556 0.000 0.000 0.335 88 H C -1.211 173.762 175.328 -0.593 0.000 1.019 88 H CA -0.695 55.158 56.048 -0.325 0.000 1.213 88 H CB 1.053 30.741 29.762 -0.122 0.000 1.472 88 H HN 0.435 nan 8.280 nan 0.000 0.508 89 F N 2.717 122.541 119.950 -0.211 0.000 2.482 89 F HA 0.351 4.878 4.527 0.000 0.000 0.331 89 F C -0.741 174.823 175.800 -0.393 0.000 1.115 89 F CA -0.786 57.094 58.000 -0.200 0.000 0.955 89 F CB 1.072 39.998 39.000 -0.124 0.000 1.136 89 F HN 0.432 nan 8.300 nan 0.000 0.452 90 Y N 1.203 121.694 120.300 0.319 0.000 2.462 90 Y HA 0.285 4.835 4.550 0.000 0.000 0.346 90 Y C 0.813 176.812 175.900 0.165 0.000 0.976 90 Y CA -1.200 57.030 58.100 0.218 0.000 1.044 90 Y CB 1.197 39.764 38.460 0.179 0.000 1.230 90 Y HN 0.501 nan 8.280 nan 0.000 0.455 91 D N 0.639 121.207 120.400 0.279 0.000 2.149 91 D HA -0.130 4.510 4.640 0.000 0.000 0.198 91 D C 0.295 176.660 176.300 0.108 0.000 0.990 91 D CA 1.792 55.889 54.000 0.161 0.000 0.839 91 D CB 0.071 40.947 40.800 0.127 0.000 0.948 91 D HN 0.721 nan 8.370 nan 0.000 0.460 92 D N -0.435 120.027 120.400 0.103 0.000 2.627 92 D HA 0.229 4.869 4.640 0.000 0.000 0.259 92 D C 0.173 176.439 176.300 -0.058 0.000 1.164 92 D CA -0.703 53.277 54.000 -0.033 0.000 1.087 92 D CB 0.701 41.468 40.800 -0.055 0.000 1.217 92 D HN 0.127 nan 8.370 nan 0.000 0.630 93 N N -1.674 116.892 118.700 -0.222 0.000 2.732 93 N HA 0.097 4.838 4.740 0.000 0.000 0.259 93 N C 0.780 176.162 175.510 -0.212 0.000 1.402 93 N CA -0.754 52.170 53.050 -0.209 0.000 0.829 93 N CB 1.296 39.499 38.487 -0.473 0.000 1.495 93 N HN 0.392 nan 8.380 nan 0.000 0.511 94 F N 0.439 120.340 119.950 -0.082 0.000 2.214 94 F HA -0.192 4.335 4.527 0.000 0.000 0.302 94 F C 1.864 177.642 175.800 -0.036 0.000 1.063 94 F CA 1.766 59.758 58.000 -0.014 0.000 1.319 94 F CB -0.839 38.228 39.000 0.113 0.000 1.046 94 F HN 0.519 nan 8.300 nan 0.000 0.505 95 S N -1.121 113.962 115.700 -1.028 0.000 2.535 95 S HA 0.616 5.086 4.470 0.000 0.000 0.214 95 S C 0.912 175.247 174.600 -0.441 0.000 0.980 95 S CA 0.102 57.844 58.200 -0.763 0.000 0.907 95 S CB -0.009 62.592 63.200 -0.999 0.000 0.790 95 S HN 1.053 nan 8.310 nan 0.000 0.510 96 G N 0.941 109.482 108.800 -0.430 0.000 2.334 96 G HA2 0.187 4.147 3.960 0.000 0.000 0.249 96 G HA3 0.187 4.147 3.960 0.000 0.000 0.249 96 G C 0.118 174.825 174.900 -0.322 0.000 1.327 96 G CA 0.143 45.063 45.100 -0.300 0.000 0.979 96 G HN 0.646 nan 8.290 nan 0.000 0.471 97 T N -1.690 112.721 114.554 -0.238 0.000 3.092 97 T HA 0.258 4.608 4.350 0.000 0.000 0.258 97 T C 1.184 175.780 174.700 -0.175 0.000 1.031 97 T CA 1.255 63.249 62.100 -0.176 0.000 0.925 97 T CB 0.208 69.023 68.868 -0.090 0.000 1.036 97 T HN 0.501 nan 8.240 nan 0.000 0.544 98 D N 1.737 121.986 120.400 -0.252 0.000 2.269 98 D HA 0.101 4.741 4.640 0.000 0.000 0.208 98 D C 0.505 176.837 176.300 0.055 0.000 0.963 98 D CA 0.320 54.267 54.000 -0.088 0.000 0.864 98 D CB -0.411 40.394 40.800 0.008 0.000 0.936 98 D HN 0.685 nan 8.370 nan 0.000 0.505 99 F N -1.382 118.542 119.950 -0.043 0.000 2.711 99 F HA 0.577 5.104 4.527 0.000 0.000 0.313 99 F C -0.206 175.598 175.800 0.005 0.000 1.141 99 F CA -1.480 56.507 58.000 -0.021 0.000 0.941 99 F CB 0.765 39.744 39.000 -0.035 0.000 1.349 99 F HN -0.191 nan 8.300 nan 0.000 0.464 100 T N -1.615 113.107 114.554 0.280 0.000 2.902 100 T HA 0.689 5.039 4.350 0.000 0.000 0.280 100 T C -0.450 174.416 174.700 0.276 0.000 0.992 100 T CA -0.492 61.739 62.100 0.218 0.000 1.015 100 T CB 1.486 70.475 68.868 0.201 0.000 1.044 100 T HN 0.748 nan 8.240 nan 0.000 0.520 101 T N 1.288 116.010 114.554 0.280 0.000 2.829 101 T HA 0.413 4.763 4.350 0.000 0.000 0.280 101 T C -1.029 173.856 174.700 0.309 0.000 0.999 101 T CA -0.577 61.681 62.100 0.262 0.000 0.983 101 T CB 0.664 69.718 68.868 0.310 0.000 0.968 101 T HN 0.854 nan 8.240 nan 0.000 0.446 102 H N 2.403 121.475 119.070 0.002 0.000 2.658 102 H HA 0.530 5.086 4.556 0.000 0.000 0.337 102 H C -1.563 173.615 175.328 -0.249 0.000 1.009 102 H CA -0.975 55.029 56.048 -0.073 0.000 1.231 102 H CB 0.676 30.466 29.762 0.047 0.000 1.508 102 H HN 0.437 nan 8.280 nan 0.000 0.517 103 F N 4.221 124.180 119.950 0.016 0.000 2.469 103 F HA 0.311 4.839 4.527 0.000 0.000 0.332 103 F C -0.300 175.379 175.800 -0.201 0.000 1.103 103 F CA -0.768 57.168 58.000 -0.107 0.000 0.979 103 F CB 1.884 40.866 39.000 -0.030 0.000 1.137 103 F HN 0.223 nan 8.300 nan 0.000 0.463 104 V N 4.565 124.461 119.914 -0.030 0.000 2.407 104 V HA 0.508 4.628 4.120 0.000 0.000 0.278 104 V C -0.478 175.653 176.094 0.061 0.000 1.037 104 V CA -0.678 61.623 62.300 0.001 0.000 0.900 104 V CB 1.471 33.281 31.823 -0.023 0.000 0.983 104 V HN 0.485 nan 8.190 nan 0.000 0.459 105 V N 6.410 126.351 119.914 0.044 0.000 2.531 105 V HA 0.477 4.597 4.120 0.000 0.000 0.301 105 V C -0.347 175.855 176.094 0.179 0.000 1.034 105 V CA -0.593 61.727 62.300 0.034 0.000 0.865 105 V CB 1.834 33.526 31.823 -0.219 0.000 0.995 105 V HN 0.653 nan 8.190 nan 0.000 0.424 106 L N 4.516 125.867 121.223 0.213 0.000 2.262 106 L HA 0.699 5.039 4.340 0.000 0.000 0.288 106 L C 0.861 177.832 176.870 0.168 0.000 1.035 106 L CA -0.296 54.717 54.840 0.288 0.000 0.820 106 L CB 1.135 43.442 42.059 0.414 0.000 1.204 106 L HN 0.753 nan 8.230 nan 0.000 0.424 107 G N 2.473 111.284 108.800 0.019 0.000 2.420 107 G HA2 0.641 4.601 3.960 0.000 0.000 0.284 107 G HA3 0.641 4.601 3.960 0.000 0.000 0.284 107 G C -1.119 173.626 174.900 -0.258 0.000 1.177 107 G CA -0.181 44.858 45.100 -0.101 0.000 0.841 107 G HN 0.338 nan 8.290 nan 0.000 0.527 108 F N -0.092 120.009 119.950 0.252 0.000 2.569 108 F HA 0.547 5.074 4.527 0.000 0.000 0.312 108 F C 0.441 176.375 175.800 0.225 0.000 1.109 108 F CA -0.864 57.394 58.000 0.430 0.000 0.919 108 F CB 2.606 42.115 39.000 0.849 0.000 1.211 108 F HN 0.207 nan 8.300 nan 0.000 0.446 109 R N 2.835 123.533 120.500 0.331 0.000 2.445 109 R HA 0.791 5.131 4.340 0.000 0.000 0.308 109 R C -1.596 174.882 176.300 0.297 0.000 0.961 109 R CA -0.744 55.381 56.100 0.041 0.000 0.862 109 R CB 1.779 31.972 30.300 -0.179 0.000 1.144 109 R HN 0.644 nan 8.270 nan 0.000 0.447 110 F N -1.467 118.586 119.950 0.171 0.000 2.741 110 F HA 0.514 5.041 4.527 0.000 0.000 0.311 110 F C -1.152 174.724 175.800 0.127 0.000 1.149 110 F CA -1.380 56.708 58.000 0.147 0.000 0.930 110 F CB 1.112 40.207 39.000 0.159 0.000 1.312 110 F HN 0.145 nan 8.300 nan 0.000 0.450 111 R N 1.594 122.282 120.500 0.312 0.000 2.407 111 R HA 0.811 5.151 4.340 0.000 0.000 0.303 111 R C -0.841 175.597 176.300 0.229 0.000 0.981 111 R CA -1.006 55.203 56.100 0.182 0.000 0.905 111 R CB 2.280 32.637 30.300 0.096 0.000 1.099 111 R HN 0.774 nan 8.270 nan 0.000 0.459 112 V N -1.366 118.649 119.914 0.168 0.000 3.155 112 V HA 0.607 4.727 4.120 0.000 0.000 0.313 112 V C -0.424 175.679 176.094 0.015 0.000 1.162 112 V CA -0.877 61.503 62.300 0.133 0.000 1.048 112 V CB 2.025 33.971 31.823 0.205 0.000 1.092 112 V HN 0.649 nan 8.190 nan 0.000 0.447 113 S N -0.235 115.461 115.700 -0.006 0.000 2.442 113 S HA 0.350 4.820 4.470 0.000 0.000 0.297 113 S C 0.791 175.344 174.600 -0.079 0.000 1.131 113 S CA -0.294 57.860 58.200 -0.075 0.000 1.092 113 S CB 0.960 64.126 63.200 -0.058 0.000 0.998 113 S HN 0.885 nan 8.310 nan 0.000 0.478 114 E N 2.736 122.820 120.200 -0.193 0.000 2.147 114 E HA -0.206 4.144 4.350 0.000 0.000 0.199 114 E C 1.498 178.061 176.600 -0.062 0.000 1.005 114 E CA 1.609 57.910 56.400 -0.166 0.000 0.810 114 E CB 0.050 29.534 29.700 -0.359 0.000 0.736 114 E HN 0.741 nan 8.360 nan 0.000 0.460 115 E N 0.751 120.905 120.200 -0.076 0.000 2.110 115 E HA -0.201 4.149 4.350 0.000 0.000 0.193 115 E C 1.654 178.241 176.600 -0.022 0.000 0.988 115 E CA 0.947 57.317 56.400 -0.050 0.000 0.804 115 E CB -0.292 29.377 29.700 -0.051 0.000 0.745 115 E HN 0.438 nan 8.360 nan 0.000 0.458 116 E N 0.626 120.818 120.200 -0.013 0.000 2.478 116 E HA 0.028 4.378 4.350 0.000 0.000 0.198 116 E C 0.329 176.936 176.600 0.012 0.000 1.046 116 E CA -0.033 56.367 56.400 -0.000 0.000 0.870 116 E CB 0.038 29.738 29.700 0.000 0.000 0.818 116 E HN 0.185 nan 8.360 nan 0.000 0.527 117 L N 2.408 123.646 121.223 0.024 0.000 2.385 117 L HA 0.162 4.502 4.340 0.000 0.000 0.285 117 L C -0.214 176.670 176.870 0.023 0.000 1.125 117 L CA -0.121 54.735 54.840 0.026 0.000 0.890 117 L CB 0.083 42.173 42.059 0.052 0.000 1.251 117 L HN 0.026 nan 8.230 nan 0.000 0.445 118 L N 5.656 126.895 121.223 0.028 0.000 2.397 118 L HA 0.389 4.729 4.340 0.000 0.000 0.263 118 L C 0.000 176.913 176.870 0.071 0.000 1.136 118 L CA -0.032 54.840 54.840 0.055 0.000 1.019 118 L CB 0.031 42.112 42.059 0.035 0.000 1.352 118 L HN 0.512 nan 8.230 nan 0.000 0.420 119 L N 2.528 123.831 121.223 0.134 0.000 2.352 119 L HA 0.555 4.895 4.340 0.000 0.000 0.269 119 L C -1.946 174.996 176.870 0.121 0.000 1.034 119 L CA -2.083 52.836 54.840 0.131 0.000 0.806 119 L CB 1.177 43.323 42.059 0.145 0.000 1.244 119 L HN 0.212 nan 8.230 nan 0.000 0.447 120 P HA 0.007 nan 4.420 nan 0.000 0.265 120 P C -0.421 176.716 177.300 -0.273 0.000 1.193 120 P CA -0.025 63.039 63.100 -0.060 0.000 0.765 120 P CB 0.509 32.192 31.700 -0.029 0.000 0.823 121 D N 1.748 121.941 120.400 -0.345 0.000 2.123 121 D HA -0.204 4.436 4.640 0.000 0.000 0.196 121 D C 1.560 177.571 176.300 -0.481 0.000 0.992 121 D CA 1.456 55.080 54.000 -0.628 0.000 0.833 121 D CB -0.292 40.375 40.800 -0.222 0.000 0.954 121 D HN 0.664 nan 8.370 nan 0.000 0.455 122 E N 0.369 120.442 120.200 -0.213 0.000 2.478 122 E HA -0.146 4.204 4.350 0.000 0.000 0.198 122 E C 1.234 177.805 176.600 -0.048 0.000 1.046 122 E CA 0.597 56.939 56.400 -0.097 0.000 0.870 122 E CB -0.153 29.516 29.700 -0.051 0.000 0.818 122 E HN 0.308 nan 8.360 nan 0.000 0.527 123 Q N -0.430 119.336 119.800 -0.057 0.000 2.319 123 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 123 Q C 0.929 177.093 176.000 0.273 0.000 0.896 123 Q CA -0.061 55.799 55.803 0.096 0.000 0.942 123 Q CB 0.205 29.036 28.738 0.154 0.000 1.083 123 Q HN 0.593 nan 8.270 nan 0.000 0.510 124 H N -0.014 119.161 119.070 0.175 0.000 2.457 124 H HA -0.079 4.477 4.556 0.000 0.000 0.294 124 H C 0.986 176.452 175.328 0.230 0.000 1.064 124 H CA 0.466 56.639 56.048 0.208 0.000 1.330 124 H CB 0.484 30.332 29.762 0.143 0.000 1.395 124 H HN 0.180 nan 8.280 nan 0.000 0.541 125 D N 0.124 120.693 120.400 0.281 0.000 2.363 125 D HA -0.074 4.566 4.640 0.000 0.000 0.220 125 D C 0.946 177.363 176.300 0.195 0.000 0.994 125 D CA 0.513 54.645 54.000 0.220 0.000 0.890 125 D CB -0.110 40.779 40.800 0.148 0.000 0.906 125 D HN 0.363 nan 8.370 nan 0.000 0.530 126 D N -0.791 119.683 120.400 0.122 0.000 2.363 126 D HA -0.041 4.599 4.640 0.000 0.000 0.226 126 D C -0.153 175.969 176.300 -0.297 0.000 1.020 126 D CA 0.489 54.386 54.000 -0.173 0.000 0.892 126 D CB 0.155 40.753 40.800 -0.337 0.000 0.900 126 D HN 0.290 nan 8.370 nan 0.000 0.531 127 Y N -0.363 120.102 120.300 0.276 0.000 2.545 127 Y HA 0.471 5.021 4.550 0.000 0.000 0.348 127 Y C 0.459 176.460 175.900 0.169 0.000 1.002 127 Y CA -1.289 56.959 58.100 0.246 0.000 1.039 127 Y CB 1.830 40.323 38.460 0.055 0.000 1.271 127 Y HN -0.292 nan 8.280 nan 0.000 0.467 128 R N -0.304 120.275 120.500 0.131 0.000 2.710 128 R HA 0.622 4.962 4.340 0.000 0.000 0.270 128 R C -2.340 173.836 176.300 -0.208 0.000 1.021 128 R CA -1.029 55.045 56.100 -0.042 0.000 0.889 128 R CB 1.559 31.724 30.300 -0.225 0.000 1.243 128 R HN 0.599 nan 8.270 nan 0.000 0.464 129 W N 1.884 123.169 121.300 -0.024 0.000 2.520 129 W HA 0.653 5.313 4.660 0.000 0.000 0.323 129 W C -0.648 175.825 176.519 -0.077 0.000 1.062 129 W CA -0.601 56.724 57.345 -0.033 0.000 1.215 129 W CB 1.577 31.010 29.460 -0.044 0.000 1.340 129 W HN 0.229 nan 8.180 nan 0.000 0.516 130 L N 2.628 123.933 121.223 0.137 0.000 2.409 130 L HA 0.517 4.857 4.340 0.000 0.000 0.262 130 L C 0.572 177.498 176.870 0.093 0.000 0.992 130 L CA -1.169 53.697 54.840 0.044 0.000 0.817 130 L CB 2.296 44.312 42.059 -0.072 0.000 1.350 130 L HN 0.474 nan 8.230 nan 0.000 0.411 131 T N -2.190 112.397 114.554 0.055 0.000 2.802 131 T HA 0.004 4.354 4.350 0.000 0.000 0.305 131 T C 1.214 175.951 174.700 0.061 0.000 1.053 131 T CA 0.126 62.285 62.100 0.097 0.000 1.058 131 T CB 1.393 70.289 68.868 0.047 0.000 0.988 131 T HN 0.626 nan 8.240 nan 0.000 0.539 132 S N 0.725 116.498 115.700 0.121 0.000 2.365 132 S HA -0.188 4.282 4.470 0.000 0.000 0.225 132 S C 1.559 176.092 174.600 -0.113 0.000 1.039 132 S CA 1.910 60.031 58.200 -0.133 0.000 1.033 132 S CB -0.928 62.296 63.200 0.041 0.000 0.887 132 S HN 0.799 nan 8.310 nan 0.000 0.447 133 D N 1.169 121.556 120.400 -0.022 0.000 2.117 133 D HA -0.007 4.633 4.640 0.000 0.000 0.197 133 D C 2.230 178.501 176.300 -0.048 0.000 0.987 133 D CA 1.363 55.349 54.000 -0.022 0.000 0.829 133 D CB -0.723 40.078 40.800 0.002 0.000 0.961 133 D HN 0.491 nan 8.370 nan 0.000 0.460 134 A N 0.882 123.670 122.820 -0.053 0.000 1.898 134 A HA -0.124 4.196 4.320 0.000 0.000 0.216 134 A C 2.185 179.706 177.584 -0.105 0.000 1.181 134 A CA 1.533 53.530 52.037 -0.068 0.000 0.620 134 A CB -0.687 18.278 19.000 -0.058 0.000 0.819 134 A HN 0.329 nan 8.150 nan 0.000 0.442 135 L N -1.192 119.942 121.223 -0.149 0.000 2.141 135 L HA 0.018 4.358 4.340 0.000 0.000 0.209 135 L C 1.919 178.695 176.870 -0.157 0.000 1.094 135 L CA 1.605 56.328 54.840 -0.195 0.000 0.763 135 L CB -0.876 40.997 42.059 -0.310 0.000 0.908 135 L HN 0.265 nan 8.230 nan 0.000 0.437 136 L N 0.037 121.178 121.223 -0.136 0.000 2.291 136 L HA 0.023 4.363 4.340 0.000 0.000 0.214 136 L C 2.664 179.502 176.870 -0.053 0.000 1.120 136 L CA 0.796 55.590 54.840 -0.075 0.000 0.799 136 L CB -0.714 41.320 42.059 -0.042 0.000 0.925 136 L HN 0.474 nan 8.230 nan 0.000 0.446 137 A N -1.147 121.639 122.820 -0.057 0.000 2.072 137 A HA -0.013 4.307 4.320 0.000 0.000 0.216 137 A C 1.450 179.007 177.584 -0.045 0.000 1.156 137 A CA 0.245 52.257 52.037 -0.043 0.000 0.701 137 A CB -0.102 18.875 19.000 -0.039 0.000 0.816 137 A HN 0.268 nan 8.150 nan 0.000 0.458 138 S N 0.063 115.726 115.700 -0.062 0.000 2.549 138 S HA 0.139 4.609 4.470 0.000 0.000 0.279 138 S C 0.297 174.883 174.600 -0.023 0.000 1.321 138 S CA -0.213 57.951 58.200 -0.059 0.000 1.054 138 S CB 0.476 63.613 63.200 -0.104 0.000 0.899 138 S HN 0.383 nan 8.310 nan 0.000 0.497 139 D N 3.145 123.543 120.400 -0.003 0.000 2.348 139 D HA 0.039 4.679 4.640 0.000 0.000 0.216 139 D C 1.338 177.687 176.300 0.081 0.000 0.970 139 D CA 0.880 54.896 54.000 0.027 0.000 0.889 139 D CB 0.043 40.857 40.800 0.023 0.000 0.912 139 D HN 0.659 nan 8.370 nan 0.000 0.524 140 N N -0.824 117.934 118.700 0.096 0.000 2.250 140 N HA 0.063 4.803 4.740 0.000 0.000 0.190 140 N C -0.655 175.045 175.510 0.315 0.000 1.116 140 N CA -0.084 53.091 53.050 0.209 0.000 0.881 140 N CB 1.214 39.840 38.487 0.231 0.000 1.006 140 N HN -0.126 nan 8.380 nan 0.000 0.491 141 V N 2.222 122.226 119.914 0.150 0.000 2.432 141 V HA 0.058 4.178 4.120 0.000 0.000 0.271 141 V C 0.389 176.467 176.094 -0.026 0.000 1.046 141 V CA -0.567 61.778 62.300 0.075 0.000 0.945 141 V CB 0.754 32.569 31.823 -0.014 0.000 0.992 141 V HN 0.308 nan 8.190 nan 0.000 0.471 142 H N 3.719 122.592 119.070 -0.328 0.000 2.871 142 H HA 0.083 4.639 4.556 0.000 0.000 0.355 142 H C 1.293 176.398 175.328 -0.371 0.000 1.092 142 H CA 0.497 56.206 56.048 -0.566 0.000 1.420 142 H CB 1.562 30.648 29.762 -1.127 0.000 1.400 142 H HN 0.768 nan 8.280 nan 0.000 0.604 143 A N 4.639 127.110 122.820 -0.580 0.000 1.948 143 A HA -0.258 4.063 4.320 0.000 0.000 0.220 143 A C 2.052 179.537 177.584 -0.164 0.000 1.177 143 A CA 1.692 53.547 52.037 -0.305 0.000 0.636 143 A CB -0.235 18.563 19.000 -0.337 0.000 0.815 143 A HN 0.786 nan 8.150 nan 0.000 0.449 144 N N -0.118 118.589 118.700 0.012 0.000 2.381 144 N HA -0.047 4.693 4.740 0.000 0.000 0.182 144 N C 1.685 176.921 175.510 -0.458 0.000 1.025 144 N CA 1.407 54.290 53.050 -0.278 0.000 0.888 144 N CB -0.203 37.961 38.487 -0.538 0.000 0.965 144 N HN 0.461 nan 8.380 nan 0.000 0.438 145 S N 0.210 115.776 115.700 -0.223 0.000 2.441 145 S HA 0.157 4.627 4.470 0.000 0.000 0.224 145 S C 1.773 176.367 174.600 -0.009 0.000 1.043 145 S CA -0.054 58.096 58.200 -0.084 0.000 0.948 145 S CB 0.445 63.689 63.200 0.074 0.000 0.810 145 S HN 0.261 nan 8.310 nan 0.000 0.504 146 R N 1.654 122.126 120.500 -0.046 0.000 2.117 146 R HA -0.100 4.240 4.340 0.000 0.000 0.243 146 R C 2.435 178.740 176.300 0.010 0.000 1.143 146 R CA 1.311 57.428 56.100 0.029 0.000 0.968 146 R CB -0.518 29.755 30.300 -0.044 0.000 0.863 146 R HN 0.389 nan 8.270 nan 0.000 0.444 147 A N 0.674 123.360 122.820 -0.224 0.000 1.908 147 A HA -0.200 4.120 4.320 0.000 0.000 0.218 147 A C 1.638 179.020 177.584 -0.338 0.000 1.181 147 A CA 1.351 53.225 52.037 -0.273 0.000 0.627 147 A CB -0.723 18.050 19.000 -0.378 0.000 0.818 147 A HN 0.338 nan 8.150 nan 0.000 0.445 148 Y N -1.585 118.440 120.300 -0.459 0.000 2.483 148 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 148 Y C 1.177 176.710 175.900 -0.611 0.000 1.143 148 Y CA 0.703 58.416 58.100 -0.646 0.000 1.289 148 Y CB -0.633 37.265 38.460 -0.937 0.000 0.983 148 Y HN 0.375 nan 8.280 nan 0.000 0.556 149 F N -1.144 118.819 119.950 0.022 0.000 2.654 149 F HA 0.321 4.848 4.527 0.000 0.000 0.303 149 F C -0.143 175.669 175.800 0.021 0.000 1.099 149 F CA -0.362 57.626 58.000 -0.019 0.000 1.270 149 F CB 0.178 39.106 39.000 -0.121 0.000 1.024 149 F HN -0.263 nan 8.300 nan 0.000 0.548 150 L N -0.076 121.240 121.223 0.155 0.000 2.319 150 L HA 0.535 4.875 4.340 0.000 0.000 0.281 150 L C 1.233 178.175 176.870 0.121 0.000 1.005 150 L CA -0.676 54.237 54.840 0.122 0.000 0.828 150 L CB 1.750 43.863 42.059 0.090 0.000 1.227 150 L HN 0.081 nan 8.230 nan 0.000 0.415 151 A N 2.217 125.096 122.820 0.098 0.000 1.940 151 A HA -0.187 4.133 4.320 0.000 0.000 0.219 151 A C 2.069 179.687 177.584 0.056 0.000 1.176 151 A CA 1.762 53.846 52.037 0.078 0.000 0.631 151 A CB -0.315 18.723 19.000 0.063 0.000 0.814 151 A HN 0.906 nan 8.150 nan 0.000 0.446 152 E N -0.147 120.084 120.200 0.051 0.000 2.130 152 E HA -0.256 4.094 4.350 0.000 0.000 0.196 152 E C 1.453 178.076 176.600 0.038 0.000 0.998 152 E CA 1.451 57.872 56.400 0.035 0.000 0.806 152 E CB -0.072 29.647 29.700 0.031 0.000 0.738 152 E HN 0.412 nan 8.360 nan 0.000 0.459 153 K N 0.342 120.790 120.400 0.080 0.000 2.228 153 K HA -0.006 4.314 4.320 0.000 0.000 0.202 153 K C 2.172 178.819 176.600 0.079 0.000 1.051 153 K CA 0.446 56.806 56.287 0.123 0.000 0.960 153 K CB -0.216 32.416 32.500 0.220 0.000 0.743 153 K HN 0.168 nan 8.250 nan 0.000 0.458 154 R N 0.736 121.284 120.500 0.080 0.000 2.152 154 R HA -0.022 4.318 4.340 0.000 0.000 0.232 154 R C 0.334 176.521 176.300 -0.188 0.000 1.117 154 R CA 0.612 56.665 56.100 -0.078 0.000 0.981 154 R CB -0.515 29.774 30.300 -0.019 0.000 0.870 154 R HN 0.042 nan 8.270 nan 0.000 0.451 155 T N 0.685 115.176 114.554 -0.104 0.000 2.822 155 T HA 0.101 4.452 4.350 0.000 0.000 0.288 155 T C 1.065 175.678 174.700 -0.146 0.000 0.991 155 T CA 1.118 63.157 62.100 -0.102 0.000 1.176 155 T CB 0.705 69.540 68.868 -0.056 0.000 0.951 155 T HN 0.613 nan 8.240 nan 0.000 0.526 156 G N 2.608 111.319 108.800 -0.149 0.000 2.148 156 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 156 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 156 G C 0.244 175.012 174.900 -0.221 0.000 0.981 156 G CA -0.093 44.918 45.100 -0.148 0.000 0.670 156 G HN 0.768 nan 8.290 nan 0.000 0.528 157 V N 2.253 121.959 119.914 -0.347 0.000 2.455 157 V HA 0.339 4.459 4.120 0.000 0.000 0.273 157 V C -1.371 174.513 176.094 -0.350 0.000 1.045 157 V CA -1.202 60.791 62.300 -0.512 0.000 0.976 157 V CB 1.210 32.437 31.823 -0.994 0.000 0.993 157 V HN 0.146 nan 8.190 nan 0.000 0.475 158 P HA 0.244 nan 4.420 nan 0.000 0.263 158 P C 0.894 178.146 177.300 -0.080 0.000 1.195 158 P CA 1.110 64.142 63.100 -0.114 0.000 0.762 158 P CB 0.549 32.220 31.700 -0.049 0.000 0.799 159 G N 1.822 110.612 108.800 -0.018 0.000 2.195 159 G HA2 -0.177 3.783 3.960 0.000 0.000 0.224 159 G HA3 -0.177 3.783 3.960 0.000 0.000 0.224 159 G C -0.131 174.708 174.900 -0.101 0.000 0.990 159 G CA -0.386 44.762 45.100 0.080 0.000 0.639 159 G HN 0.456 nan 8.290 nan 0.000 0.514 160 L N 0.000 121.104 121.223 -0.198 0.000 2.949 160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 160 L CA 0.000 54.704 54.840 -0.227 0.000 0.813 160 L CB 0.000 41.833 42.059 -0.378 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502