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 3gpj_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.429 175.510 -0.135 0.000 1.280 2 N CA 0.000 52.796 53.050 -0.424 0.000 0.885 2 N CB 0.000 38.349 38.487 -0.230 0.000 1.341 5 R N 1.200 121.482 120.500 -0.364 0.000 2.198 5 R HA -0.274 4.066 4.340 -0.000 0.000 0.258 5 R C 1.482 177.567 176.300 -0.357 0.000 1.173 5 R CA 2.416 58.137 56.100 -0.631 0.000 0.991 5 R CB -0.803 29.137 30.300 -0.601 0.000 0.879 5 R HN 0.557 nan 8.270 nan 0.000 0.460 6 N N 0.108 118.695 118.700 -0.188 0.000 2.364 6 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 6 N C 0.690 176.087 175.510 -0.187 0.000 1.022 6 N CA 1.433 54.400 53.050 -0.137 0.000 0.883 6 N CB -0.019 38.420 38.487 -0.080 0.000 0.965 6 N HN 0.384 nan 8.380 nan 0.000 0.438 7 N N -1.578 116.920 118.700 -0.337 0.000 2.280 7 N HA 0.029 4.769 4.740 -0.000 0.000 0.192 7 N C -0.442 174.633 175.510 -0.725 0.000 1.109 7 N CA 0.124 52.841 53.050 -0.555 0.000 0.855 7 N CB 0.383 38.413 38.487 -0.761 0.000 0.974 7 N HN 0.322 nan 8.380 nan 0.000 0.482 8 Y N -0.499 119.754 120.300 -0.080 0.000 2.738 8 Y HA 0.182 4.732 4.550 -0.000 0.000 0.249 8 Y C -0.073 175.882 175.900 0.091 0.000 1.153 8 Y CA -0.700 57.405 58.100 0.008 0.000 1.165 8 Y CB 0.240 38.721 38.460 0.035 0.000 1.235 8 Y HN 0.028 nan 8.280 nan 0.000 0.559 9 D N -1.980 118.484 120.400 0.106 0.000 2.620 9 D HA 0.174 4.814 4.640 -0.000 0.000 0.260 9 D C 1.461 177.798 176.300 0.062 0.000 1.367 9 D CA 0.036 54.086 54.000 0.083 0.000 0.805 9 D CB -0.150 40.668 40.800 0.029 0.000 1.096 9 D HN 0.232 nan 8.370 nan 0.000 0.488 10 G N 0.439 109.263 108.800 0.040 0.000 2.813 10 G HA2 0.260 4.220 3.960 -0.000 0.000 0.209 10 G HA3 0.260 4.220 3.960 -0.000 0.000 0.209 10 G C -0.225 174.704 174.900 0.048 0.000 1.150 10 G CA 0.402 45.526 45.100 0.040 0.000 0.785 10 G HN 0.505 nan 8.290 nan 0.000 0.535 11 D N -3.936 116.486 120.400 0.036 0.000 2.798 11 D HA 0.129 4.769 4.640 -0.000 0.000 0.265 11 D C 0.474 176.765 176.300 -0.014 0.000 1.223 11 D CA -0.207 53.814 54.000 0.034 0.000 0.743 11 D CB -0.049 40.815 40.800 0.106 0.000 1.276 11 D HN -0.109 nan 8.370 nan 0.000 0.421 12 T N -1.567 112.964 114.554 -0.038 0.000 3.118 12 T HA 0.019 4.369 4.350 -0.000 0.000 0.260 12 T C 1.330 175.946 174.700 -0.140 0.000 1.139 12 T CA 0.278 62.316 62.100 -0.104 0.000 1.085 12 T CB -0.031 68.775 68.868 -0.105 0.000 0.934 12 T HN 0.278 nan 8.240 nan 0.000 0.518 13 V N 2.087 121.957 119.914 -0.074 0.000 3.415 13 V HA 0.221 4.341 4.120 -0.000 0.000 0.325 13 V C -0.045 175.970 176.094 -0.132 0.000 1.313 13 V CA 0.438 62.675 62.300 -0.104 0.000 1.228 13 V CB -0.820 30.991 31.823 -0.020 0.000 1.131 13 V HN 0.461 nan 8.190 nan 0.000 0.433 14 T N 0.694 115.162 114.554 -0.144 0.000 2.841 14 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 14 T C -0.864 173.771 174.700 -0.107 0.000 0.991 14 T CA -0.199 61.864 62.100 -0.061 0.000 0.966 14 T CB 1.318 70.220 68.868 0.056 0.000 0.962 14 T HN 0.027 nan 8.240 nan 0.000 0.438 15 F N 2.732 122.672 119.950 -0.017 0.000 2.385 15 F HA 0.502 5.029 4.527 -0.000 0.000 0.336 15 F C 1.283 176.983 175.800 -0.167 0.000 1.100 15 F CA -0.756 57.184 58.000 -0.100 0.000 1.116 15 F CB 1.236 40.178 39.000 -0.097 0.000 1.166 15 F HN 0.559 nan 8.300 nan 0.000 0.511 16 S N 2.601 118.275 115.700 -0.043 0.000 2.632 16 S HA 0.378 4.848 4.470 -0.000 0.000 0.271 16 S C -2.181 172.206 174.600 -0.355 0.000 1.260 16 S CA -1.330 56.620 58.200 -0.417 0.000 1.010 16 S CB 1.329 64.375 63.200 -0.257 0.000 0.965 16 S HN 0.381 nan 8.310 nan 0.000 0.534 17 P HA 0.016 nan 4.420 nan 0.000 0.245 17 P C 0.578 177.836 177.300 -0.069 0.000 1.203 17 P CA 0.932 63.922 63.100 -0.184 0.000 0.754 17 P CB -0.662 31.005 31.700 -0.055 0.000 0.896 18 I N -5.036 115.551 120.570 0.029 0.000 4.471 18 I HA -0.326 3.844 4.170 -0.000 0.000 0.057 18 I C 1.560 177.701 176.117 0.041 0.000 0.605 18 I CA 1.012 62.327 61.300 0.025 0.000 1.033 18 I CB -2.341 35.670 38.000 0.018 0.000 0.926 18 I HN 0.198 nan 8.210 nan 0.000 0.163 19 G N 2.540 111.255 108.800 -0.142 0.000 2.320 19 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.291 19 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.291 19 G C 0.229 175.115 174.900 -0.023 0.000 0.994 19 G CA 1.383 46.363 45.100 -0.200 0.000 0.760 19 G HN 0.643 nan 8.290 nan 0.000 0.514 20 R N -1.145 119.298 120.500 -0.096 0.000 2.598 20 R HA 0.725 5.065 4.340 -0.000 0.000 0.279 20 R C -0.069 176.024 176.300 -0.345 0.000 0.984 20 R CA -0.885 55.050 56.100 -0.275 0.000 0.999 20 R CB 1.212 31.148 30.300 -0.607 0.000 1.114 20 R HN 0.142 nan 8.270 nan 0.000 0.493 21 L N 3.101 124.096 121.223 -0.381 0.000 2.356 21 L HA 0.291 4.631 4.340 -0.000 0.000 0.264 21 L C 0.187 176.806 176.870 -0.418 0.000 1.029 21 L CA -0.393 54.227 54.840 -0.366 0.000 0.897 21 L CB 0.585 42.473 42.059 -0.285 0.000 1.256 21 L HN 0.638 nan 8.230 nan 0.000 0.444 22 F N 0.266 120.055 119.950 -0.268 0.000 2.069 22 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 22 F C 2.503 177.832 175.800 -0.786 0.000 1.113 22 F CA 1.263 58.940 58.000 -0.538 0.000 1.214 22 F CB -0.229 38.400 39.000 -0.618 0.000 0.978 22 F HN 0.523 nan 8.300 nan 0.000 0.474 23 Q N 0.341 119.907 119.800 -0.390 0.000 2.173 23 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 23 Q C 2.531 178.440 176.000 -0.152 0.000 0.989 23 Q CA 1.506 57.149 55.803 -0.267 0.000 0.872 23 Q CB -0.948 27.719 28.738 -0.118 0.000 0.909 23 Q HN 0.322 nan 8.270 nan 0.000 0.420 24 V N 0.596 120.415 119.914 -0.158 0.000 2.379 24 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 24 V C 2.089 178.154 176.094 -0.048 0.000 1.044 24 V CA 1.701 63.944 62.300 -0.094 0.000 1.036 24 V CB -0.398 31.357 31.823 -0.113 0.000 0.664 24 V HN 0.373 nan 8.190 nan 0.000 0.453 25 E N -0.781 119.378 120.200 -0.069 0.000 2.106 25 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 25 E C 2.232 178.961 176.600 0.215 0.000 0.984 25 E CA 1.323 57.754 56.400 0.051 0.000 0.806 25 E CB -0.153 29.596 29.700 0.082 0.000 0.750 25 E HN 0.617 nan 8.360 nan 0.000 0.458 26 Y N 0.452 120.802 120.300 0.083 0.000 2.224 26 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 26 Y C 2.337 178.257 175.900 0.033 0.000 1.146 26 Y CA 0.645 58.781 58.100 0.060 0.000 1.182 26 Y CB -1.146 37.347 38.460 0.055 0.000 0.983 26 Y HN 0.040 nan 8.280 nan 0.000 0.524 27 A N 0.081 123.009 122.820 0.180 0.000 1.858 27 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 27 A C 2.240 179.868 177.584 0.073 0.000 1.190 27 A CA 1.536 53.631 52.037 0.097 0.000 0.617 27 A CB -1.119 17.910 19.000 0.049 0.000 0.827 27 A HN 0.315 nan 8.150 nan 0.000 0.443 28 L N -0.164 121.093 121.223 0.058 0.000 2.129 28 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 28 L C 2.391 179.293 176.870 0.053 0.000 1.087 28 L CA 2.260 57.119 54.840 0.033 0.000 0.757 28 L CB -0.730 41.343 42.059 0.023 0.000 0.896 28 L HN 0.556 nan 8.230 nan 0.000 0.434 29 E N -0.295 119.957 120.200 0.087 0.000 2.051 29 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 29 E C 2.267 178.897 176.600 0.050 0.000 0.991 29 E CA 1.372 57.816 56.400 0.073 0.000 0.799 29 E CB -0.329 29.422 29.700 0.086 0.000 0.748 29 E HN 0.375 nan 8.360 nan 0.000 0.449 30 A N 0.587 123.440 122.820 0.054 0.000 1.997 30 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 30 A C 2.298 179.905 177.584 0.040 0.000 1.172 30 A CA 1.768 53.831 52.037 0.043 0.000 0.645 30 A CB -0.860 18.170 19.000 0.050 0.000 0.813 30 A HN 0.401 nan 8.150 nan 0.000 0.454 31 I N -1.325 119.268 120.570 0.039 0.000 2.163 31 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 31 I C 2.423 178.560 176.117 0.032 0.000 1.081 31 I CA 1.674 62.995 61.300 0.034 0.000 1.353 31 I CB -0.304 37.709 38.000 0.022 0.000 1.054 31 I HN 0.145 nan 8.210 nan 0.000 0.407 32 K N 0.678 121.097 120.400 0.031 0.000 2.152 32 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 32 K C 2.018 178.634 176.600 0.027 0.000 1.048 32 K CA 1.171 57.476 56.287 0.030 0.000 0.933 32 K CB -0.296 32.223 32.500 0.031 0.000 0.721 32 K HN 0.303 nan 8.250 nan 0.000 0.447 33 Q N -0.052 119.763 119.800 0.025 0.000 2.488 33 Q HA 0.002 4.342 4.340 -0.000 0.000 0.211 33 Q C 0.247 176.260 176.000 0.023 0.000 0.967 33 Q CA 0.267 56.082 55.803 0.020 0.000 0.926 33 Q CB 0.105 28.853 28.738 0.016 0.000 0.992 33 Q HN 0.272 nan 8.270 nan 0.000 0.506 34 G N 0.150 108.967 108.800 0.029 0.000 2.448 34 G HA2 0.224 4.184 3.960 -0.000 0.000 0.285 34 G HA3 0.224 4.184 3.960 -0.000 0.000 0.285 34 G C -0.973 173.947 174.900 0.034 0.000 1.176 34 G CA -0.482 44.638 45.100 0.032 0.000 0.852 34 G HN 0.163 nan 8.290 nan 0.000 0.530 35 S N 0.047 115.769 115.700 0.037 0.000 2.537 35 S HA 0.051 4.521 4.470 -0.000 0.000 0.286 35 S C 0.746 175.371 174.600 0.042 0.000 1.299 35 S CA -0.540 57.684 58.200 0.040 0.000 1.067 35 S CB 0.598 63.827 63.200 0.048 0.000 0.864 35 S HN 0.831 nan 8.310 nan 0.000 0.494 36 V N 5.104 125.041 119.914 0.038 0.000 2.901 36 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 36 V C 0.453 176.570 176.094 0.039 0.000 1.084 36 V CA 1.159 63.481 62.300 0.037 0.000 1.184 36 V CB 1.145 32.987 31.823 0.031 0.000 0.941 36 V HN 1.046 nan 8.190 nan 0.000 0.493 37 T N 4.924 119.503 114.554 0.041 0.000 3.041 37 T HA 0.575 4.925 4.350 -0.000 0.000 0.321 37 T C -1.356 173.371 174.700 0.045 0.000 1.184 37 T CA -0.418 61.707 62.100 0.042 0.000 1.050 37 T CB 1.367 70.265 68.868 0.050 0.000 1.159 37 T HN 0.637 nan 8.240 nan 0.000 0.469 38 V N 3.189 123.127 119.914 0.040 0.000 2.628 38 V HA 0.927 5.047 4.120 -0.000 0.000 0.306 38 V C 0.695 176.820 176.094 0.052 0.000 1.045 38 V CA -0.475 61.855 62.300 0.049 0.000 0.905 38 V CB 1.956 33.807 31.823 0.047 0.000 0.997 38 V HN 1.121 nan 8.190 nan 0.000 0.436 39 G N 3.755 112.594 108.800 0.065 0.000 2.617 39 G HA2 0.814 4.774 3.960 -0.000 0.000 0.306 39 G HA3 0.814 4.774 3.960 -0.000 0.000 0.306 39 G C -1.387 173.562 174.900 0.081 0.000 1.360 39 G CA -0.564 44.577 45.100 0.068 0.000 0.983 39 G HN 1.046 nan 8.290 nan 0.000 0.496 40 L N -0.075 121.197 121.223 0.082 0.000 2.582 40 L HA 0.969 5.309 4.340 -0.000 0.000 0.257 40 L C -0.999 175.931 176.870 0.099 0.000 0.974 40 L CA -1.445 53.454 54.840 0.099 0.000 0.851 40 L CB 2.452 44.570 42.059 0.099 0.000 1.424 40 L HN 0.826 nan 8.230 nan 0.000 0.412 41 R N 0.595 121.168 120.500 0.123 0.000 2.774 41 R HA 0.824 5.164 4.340 -0.000 0.000 0.272 41 R C -0.860 175.526 176.300 0.143 0.000 1.000 41 R CA -0.050 56.124 56.100 0.123 0.000 0.906 41 R CB 1.918 32.279 30.300 0.102 0.000 1.227 41 R HN 0.940 nan 8.270 nan 0.000 0.468 42 S N 0.442 116.223 115.700 0.135 0.000 2.869 42 S HA 0.326 4.796 4.470 -0.000 0.000 0.237 42 S C 0.192 174.871 174.600 0.131 0.000 1.077 42 S CA -0.737 57.541 58.200 0.129 0.000 1.140 42 S CB 0.456 63.727 63.200 0.119 0.000 1.187 42 S HN 0.724 nan 8.310 nan 0.000 0.571 43 N N 0.691 119.466 118.700 0.125 0.000 2.250 43 N HA 0.139 4.879 4.740 -0.000 0.000 0.190 43 N C 1.029 176.627 175.510 0.146 0.000 1.116 43 N CA 1.114 54.231 53.050 0.113 0.000 0.881 43 N CB 0.547 39.090 38.487 0.094 0.000 1.006 43 N HN 0.838 nan 8.380 nan 0.000 0.491 44 T N -2.998 111.647 114.554 0.152 0.000 2.969 44 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 44 T C 0.265 174.808 174.700 -0.263 0.000 1.021 44 T CA 0.330 62.454 62.100 0.041 0.000 1.003 44 T CB 0.371 69.325 68.868 0.143 0.000 1.040 44 T HN 0.009 nan 8.240 nan 0.000 0.492 45 H N 0.361 119.431 119.070 0.001 0.000 2.985 45 H HA 0.832 5.388 4.556 -0.000 0.000 0.360 45 H C -0.968 174.384 175.328 0.040 0.000 1.221 45 H CA -0.652 55.387 56.048 -0.014 0.000 1.121 45 H CB 1.810 31.552 29.762 -0.033 0.000 1.854 45 H HN 0.403 nan 8.280 nan 0.000 0.551 46 A N 1.068 123.990 122.820 0.170 0.000 2.414 46 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 46 A C -1.324 176.311 177.584 0.085 0.000 1.054 46 A CA -0.604 51.508 52.037 0.124 0.000 0.724 46 A CB 1.144 20.222 19.000 0.130 0.000 1.267 46 A HN 0.377 nan 8.150 nan 0.000 0.418 47 V N 1.875 121.825 119.914 0.059 0.000 3.007 47 V HA 0.594 4.714 4.120 -0.000 0.000 0.311 47 V C -0.675 175.426 176.094 0.011 0.000 1.120 47 V CA -0.480 61.825 62.300 0.008 0.000 0.980 47 V CB 1.937 33.754 31.823 -0.010 0.000 1.033 47 V HN 0.814 nan 8.190 nan 0.000 0.429 48 L N 2.985 124.193 121.223 -0.026 0.000 2.386 48 L HA 0.816 5.156 4.340 -0.000 0.000 0.271 48 L C -1.243 175.608 176.870 -0.031 0.000 0.993 48 L CA -0.774 54.065 54.840 -0.003 0.000 0.819 48 L CB 2.275 44.349 42.059 0.025 0.000 1.294 48 L HN 0.405 nan 8.230 nan 0.000 0.414 49 V N 1.784 121.692 119.914 -0.011 0.000 2.623 49 V HA 0.866 4.986 4.120 -0.000 0.000 0.304 49 V C -0.459 175.637 176.094 0.003 0.000 1.054 49 V CA -0.513 61.773 62.300 -0.023 0.000 0.882 49 V CB 1.694 33.496 31.823 -0.036 0.000 1.002 49 V HN 0.844 nan 8.190 nan 0.000 0.424 50 A N 3.886 126.710 122.820 0.007 0.000 2.475 50 A HA 0.900 5.220 4.320 -0.000 0.000 0.301 50 A C -1.532 176.070 177.584 0.029 0.000 1.059 50 A CA -0.664 51.388 52.037 0.026 0.000 0.710 50 A CB 1.817 20.841 19.000 0.039 0.000 1.288 50 A HN 0.900 nan 8.150 nan 0.000 0.408 51 L N 1.551 122.799 121.223 0.041 0.000 2.255 51 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 51 L C -0.047 176.877 176.870 0.090 0.000 1.046 51 L CA 0.070 54.944 54.840 0.056 0.000 0.816 51 L CB 0.363 42.453 42.059 0.052 0.000 1.197 51 L HN 0.618 nan 8.230 nan 0.000 0.427 52 K N 5.269 125.744 120.400 0.124 0.000 2.276 52 K HA 0.318 4.638 4.320 -0.000 0.000 0.283 52 K C -0.306 176.482 176.600 0.312 0.000 1.044 52 K CA -0.391 56.016 56.287 0.201 0.000 0.944 52 K CB 1.011 33.642 32.500 0.218 0.000 1.012 52 K HN 0.527 nan 8.250 nan 0.000 0.472 53 R N 2.934 123.533 120.500 0.165 0.000 2.407 53 R HA 0.144 4.484 4.340 -0.000 0.000 0.303 53 R C -0.562 175.647 176.300 -0.152 0.000 0.981 53 R CA -0.623 55.499 56.100 0.037 0.000 0.905 53 R CB 0.668 30.977 30.300 0.015 0.000 1.099 53 R HN 0.782 nan 8.270 nan 0.000 0.459 54 N N 2.964 121.396 118.700 -0.446 0.000 2.362 54 N HA 0.291 5.031 4.740 -0.000 0.000 0.299 54 N C -0.297 175.034 175.510 -0.298 0.000 1.170 54 N CA -0.543 52.166 53.050 -0.568 0.000 0.825 54 N CB 1.775 39.488 38.487 -1.289 0.000 1.299 54 N HN 0.506 nan 8.380 nan 0.000 0.502 55 A N 1.011 123.708 122.820 -0.206 0.000 1.838 55 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 55 A C 0.279 177.796 177.584 -0.111 0.000 1.273 55 A CA 1.327 53.292 52.037 -0.120 0.000 0.602 55 A CB -0.832 18.121 19.000 -0.078 0.000 0.934 55 A HN 0.771 nan 8.150 nan 0.000 0.461 56 D N -2.342 118.000 120.400 -0.095 0.000 2.541 56 D HA 0.483 5.123 4.640 -0.000 0.000 0.276 56 D C 0.396 176.648 176.300 -0.080 0.000 1.190 56 D CA -0.241 53.718 54.000 -0.067 0.000 1.095 56 D CB 0.348 41.125 40.800 -0.039 0.000 1.173 56 D HN 0.178 nan 8.370 nan 0.000 0.604 57 E N -0.896 119.282 120.200 -0.037 0.000 2.498 57 E HA 0.221 4.571 4.350 -0.000 0.000 0.203 57 E C 0.569 177.175 176.600 0.010 0.000 1.013 57 E CA 0.161 56.555 56.400 -0.010 0.000 0.927 57 E CB 0.323 30.030 29.700 0.011 0.000 1.012 57 E HN 0.143 nan 8.360 nan 0.000 0.482 58 L N -0.383 120.837 121.223 -0.004 0.000 2.590 58 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 58 L C 0.935 177.809 176.870 0.006 0.000 1.099 58 L CA 0.124 54.969 54.840 0.007 0.000 0.872 58 L CB 0.095 42.155 42.059 0.002 0.000 1.088 58 L HN -0.026 nan 8.230 nan 0.000 0.479 59 S N -1.350 114.340 115.700 -0.017 0.000 2.730 59 S HA 0.629 5.099 4.470 -0.000 0.000 0.284 59 S C 0.466 175.066 174.600 -0.000 0.000 1.153 59 S CA -0.236 57.952 58.200 -0.020 0.000 0.995 59 S CB 1.434 64.601 63.200 -0.055 0.000 1.058 59 S HN 0.210 nan 8.310 nan 0.000 0.552 64 Q N 4.186 124.064 119.800 0.130 0.000 2.313 64 Q HA 0.294 4.634 4.340 -0.000 0.000 0.266 64 Q C -0.259 175.800 176.000 0.098 0.000 0.989 64 Q CA -0.736 55.121 55.803 0.090 0.000 0.890 64 Q CB 0.747 29.517 28.738 0.052 0.000 1.200 64 Q HN 0.583 nan 8.270 nan 0.000 0.396 65 K N 3.282 123.731 120.400 0.080 0.000 2.448 65 K HA 0.012 4.332 4.320 -0.000 0.000 0.278 65 K C -0.268 176.373 176.600 0.068 0.000 1.009 65 K CA -0.034 56.296 56.287 0.073 0.000 0.995 65 K CB 0.799 33.336 32.500 0.062 0.000 0.917 65 K HN 0.491 nan 8.250 nan 0.000 0.481 66 K N 2.417 122.858 120.400 0.068 0.000 2.391 66 K HA 0.243 4.563 4.320 -0.000 0.000 0.197 66 K C 0.327 176.969 176.600 0.070 0.000 1.087 66 K CA 0.126 56.453 56.287 0.066 0.000 1.012 66 K CB 0.477 33.016 32.500 0.065 0.000 0.925 66 K HN 0.618 nan 8.250 nan 0.000 0.547 67 I N 2.125 122.741 120.570 0.076 0.000 2.404 67 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 67 I C -0.354 175.833 176.117 0.117 0.000 0.992 67 I CA -0.800 60.565 61.300 0.109 0.000 1.149 67 I CB 1.511 39.579 38.000 0.113 0.000 1.315 67 I HN -0.201 nan 8.210 nan 0.000 0.446 68 I N 5.536 126.172 120.570 0.111 0.000 2.545 68 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 68 I C -0.365 175.703 176.117 -0.082 0.000 1.040 68 I CA -0.833 60.490 61.300 0.038 0.000 1.068 68 I CB 2.342 40.336 38.000 -0.010 0.000 1.251 68 I HN 0.501 nan 8.210 nan 0.000 0.424 69 K N 4.254 124.579 120.400 -0.125 0.000 2.201 69 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 69 K C -0.185 176.212 176.600 -0.339 0.000 1.027 69 K CA -0.460 55.562 56.287 -0.440 0.000 0.909 69 K CB 1.404 33.830 32.500 -0.124 0.000 1.062 69 K HN 0.801 nan 8.250 nan 0.000 0.465 70 C N 2.796 121.826 119.300 -0.450 0.000 3.019 70 C HA 0.313 4.773 4.460 -0.000 0.000 0.295 70 C C 0.266 175.139 174.990 -0.196 0.000 1.256 70 C CA -0.200 58.655 59.018 -0.272 0.000 1.706 70 C CB -0.427 27.147 27.740 -0.278 0.000 2.153 70 C HN 0.905 nan 8.230 nan 0.000 0.618 71 D N -1.228 119.043 120.400 -0.216 0.000 2.792 71 D HA 0.090 4.730 4.640 -0.000 0.000 0.335 71 D C -0.142 176.163 176.300 0.008 0.000 1.353 71 D CA -0.298 53.678 54.000 -0.039 0.000 0.839 71 D CB 0.564 41.421 40.800 0.095 0.000 1.396 71 D HN -0.211 nan 8.370 nan 0.000 0.479 72 E N -0.616 119.670 120.200 0.143 0.000 2.427 72 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 72 E C 0.973 177.721 176.600 0.248 0.000 1.028 72 E CA 0.876 57.373 56.400 0.161 0.000 0.864 72 E CB -0.198 29.575 29.700 0.122 0.000 0.813 72 E HN 0.573 nan 8.360 nan 0.000 0.514 73 H N -2.826 116.277 119.070 0.055 0.000 3.058 73 H HA 0.483 5.039 4.556 -0.000 0.000 0.266 73 H C 0.591 175.971 175.328 0.087 0.000 1.135 73 H CA -0.338 55.774 56.048 0.106 0.000 1.174 73 H CB 0.615 30.435 29.762 0.097 0.000 1.581 73 H HN -0.119 nan 8.280 nan 0.000 0.553 74 M N 1.097 120.465 119.600 -0.387 0.000 2.484 74 M HA 0.583 5.063 4.480 -0.000 0.000 0.289 74 M C -1.440 174.402 176.300 -0.764 0.000 1.206 74 M CA -0.515 54.495 55.300 -0.484 0.000 0.892 74 M CB 2.562 34.776 32.600 -0.643 0.000 1.712 74 M HN 0.438 nan 8.290 nan 0.000 0.462 75 G N 2.840 111.223 108.800 -0.695 0.000 2.550 75 G HA2 0.721 4.681 3.960 -0.000 0.000 0.293 75 G HA3 0.721 4.681 3.960 -0.000 0.000 0.293 75 G C -2.223 172.558 174.900 -0.199 0.000 1.402 75 G CA -0.743 43.742 45.100 -1.025 0.000 0.784 75 G HN 1.048 nan 8.290 nan 0.000 0.482 76 L N -2.023 119.174 121.223 -0.042 0.000 2.720 76 L HA 0.948 5.288 4.340 -0.000 0.000 0.261 76 L C -0.779 176.155 176.870 0.107 0.000 1.046 76 L CA -0.898 53.977 54.840 0.059 0.000 0.886 76 L CB 1.700 43.747 42.059 -0.021 0.000 1.493 76 L HN 1.026 nan 8.230 nan 0.000 0.407 77 S N 1.163 116.918 115.700 0.093 0.000 2.536 77 S HA 0.848 5.318 4.470 -0.000 0.000 0.298 77 S C -0.706 173.939 174.600 0.076 0.000 1.083 77 S CA -0.731 57.521 58.200 0.086 0.000 0.995 77 S CB 1.888 65.136 63.200 0.081 0.000 1.058 77 S HN 0.910 nan 8.310 nan 0.000 0.488 78 L N -0.750 120.515 121.223 0.071 0.000 2.319 78 L HA 1.079 5.419 4.340 -0.000 0.000 0.267 78 L C -0.551 176.361 176.870 0.070 0.000 1.011 78 L CA -1.169 53.716 54.840 0.075 0.000 0.818 78 L CB 1.462 43.562 42.059 0.067 0.000 1.316 78 L HN 1.023 nan 8.230 nan 0.000 0.432 79 A N 0.655 123.518 122.820 0.072 0.000 2.466 79 A HA 0.901 5.221 4.320 -0.000 0.000 0.284 79 A C 0.019 177.640 177.584 0.062 0.000 1.049 79 A CA 0.279 52.352 52.037 0.061 0.000 0.760 79 A CB 0.520 19.553 19.000 0.055 0.000 1.274 79 A HN 2.012 nan 8.150 nan 0.000 0.412 80 G N 0.438 109.272 108.800 0.057 0.000 2.250 80 G HA2 0.141 4.101 3.960 -0.000 0.000 0.196 80 G HA3 0.141 4.101 3.960 -0.000 0.000 0.196 80 G C -0.738 174.197 174.900 0.059 0.000 1.308 80 G CA -0.532 44.602 45.100 0.057 0.000 1.207 80 G HN 1.178 nan 8.290 nan 0.000 0.505 81 L N 2.005 123.269 121.223 0.069 0.000 2.600 81 L HA 0.368 4.708 4.340 -0.000 0.000 0.278 81 L C 2.225 179.137 176.870 0.071 0.000 1.139 81 L CA 0.300 55.180 54.840 0.067 0.000 0.933 81 L CB 0.461 42.566 42.059 0.078 0.000 1.266 81 L HN 0.950 nan 8.230 nan 0.000 0.471 82 A N 6.370 129.223 122.820 0.056 0.000 1.869 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 82 A C -0.158 177.460 177.584 0.057 0.000 1.203 82 A CA 1.764 53.832 52.037 0.053 0.000 0.638 82 A CB -1.511 17.515 19.000 0.043 0.000 0.831 82 A HN 0.624 nan 8.150 nan 0.000 0.450 83 P HA -0.175 nan 4.420 nan 0.000 0.216 83 P C 0.509 177.858 177.300 0.082 0.000 1.157 83 P CA 1.734 64.870 63.100 0.059 0.000 0.880 83 P CB -0.205 31.526 31.700 0.052 0.000 0.791 84 D N -1.163 119.306 120.400 0.115 0.000 2.178 84 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 84 D C 1.953 178.314 176.300 0.101 0.000 0.980 84 D CA 1.442 55.552 54.000 0.183 0.000 0.842 84 D CB -0.798 40.169 40.800 0.279 0.000 0.948 84 D HN 0.111 nan 8.370 nan 0.000 0.472 85 A N 0.691 123.554 122.820 0.073 0.000 1.898 85 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 85 A C 2.169 179.756 177.584 0.005 0.000 1.181 85 A CA 1.469 53.525 52.037 0.032 0.000 0.620 85 A CB -0.455 18.572 19.000 0.045 0.000 0.819 85 A HN 0.144 nan 8.150 nan 0.000 0.442 86 R N -0.258 120.257 120.500 0.025 0.000 2.083 86 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 86 R C 1.921 178.231 176.300 0.016 0.000 1.137 86 R CA 1.946 58.058 56.100 0.019 0.000 0.951 86 R CB -0.493 29.825 30.300 0.030 0.000 0.851 86 R HN 0.275 nan 8.270 nan 0.000 0.434 87 V N 1.439 121.374 119.914 0.034 0.000 2.261 87 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 87 V C 2.435 178.521 176.094 -0.013 0.000 1.047 87 V CA 1.904 64.230 62.300 0.042 0.000 1.015 87 V CB -0.443 31.446 31.823 0.111 0.000 0.642 87 V HN 0.351 nan 8.190 nan 0.000 0.446 88 L N 0.673 121.828 121.223 -0.114 0.000 2.056 88 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 88 L C 2.760 179.568 176.870 -0.103 0.000 1.078 88 L CA 1.867 56.570 54.840 -0.229 0.000 0.749 88 L CB -0.705 41.106 42.059 -0.412 0.000 0.901 88 L HN 0.574 nan 8.230 nan 0.000 0.433 89 S N -0.759 114.890 115.700 -0.084 0.000 2.368 89 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 89 S C 1.871 176.441 174.600 -0.051 0.000 1.029 89 S CA 1.195 59.348 58.200 -0.079 0.000 0.988 89 S CB -0.579 62.579 63.200 -0.070 0.000 0.838 89 S HN 0.415 nan 8.310 nan 0.000 0.462 90 N N 0.623 119.312 118.700 -0.017 0.000 2.120 90 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 90 N C 1.668 177.182 175.510 0.007 0.000 1.024 90 N CA 1.674 54.721 53.050 -0.006 0.000 0.852 90 N CB -0.414 38.083 38.487 0.016 0.000 1.003 90 N HN 0.686 nan 8.380 nan 0.000 0.424 91 Y N 0.945 121.188 120.300 -0.095 0.000 2.293 91 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 91 Y C 2.107 177.940 175.900 -0.111 0.000 1.137 91 Y CA 0.778 58.820 58.100 -0.097 0.000 1.202 91 Y CB -0.349 38.039 38.460 -0.120 0.000 0.990 91 Y HN -0.006 nan 8.280 nan 0.000 0.537 92 L N 0.664 121.850 121.223 -0.061 0.000 2.217 92 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 92 L C 2.237 178.987 176.870 -0.200 0.000 1.107 92 L CA 1.321 56.060 54.840 -0.169 0.000 0.783 92 L CB -0.561 41.431 42.059 -0.112 0.000 0.919 92 L HN 0.106 nan 8.230 nan 0.000 0.442 93 R N -1.097 119.311 120.500 -0.153 0.000 2.066 93 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 93 R C 2.188 178.417 176.300 -0.119 0.000 1.131 93 R CA 1.701 57.730 56.100 -0.119 0.000 0.955 93 R CB -0.336 29.913 30.300 -0.085 0.000 0.851 93 R HN 0.506 nan 8.270 nan 0.000 0.432 94 Q N 0.266 119.972 119.800 -0.158 0.000 2.045 94 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 94 Q C 2.171 178.081 176.000 -0.149 0.000 0.991 94 Q CA 1.239 56.956 55.803 -0.145 0.000 0.851 94 Q CB -0.135 28.487 28.738 -0.194 0.000 0.911 94 Q HN 0.285 nan 8.270 nan 0.000 0.418 95 Q N 0.178 119.792 119.800 -0.311 0.000 2.096 95 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 95 Q C 2.284 178.262 176.000 -0.036 0.000 0.982 95 Q CA 1.243 56.911 55.803 -0.224 0.000 0.850 95 Q CB -0.763 27.760 28.738 -0.359 0.000 0.901 95 Q HN 0.463 nan 8.270 nan 0.000 0.422 96 C N 0.809 120.081 119.300 -0.047 0.000 2.432 96 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 96 C C 2.554 177.579 174.990 0.057 0.000 1.249 96 C CA 0.581 59.621 59.018 0.036 0.000 1.725 96 C CB -1.335 26.429 27.740 0.041 0.000 2.028 96 C HN 0.619 nan 8.230 nan 0.000 0.477 97 N N -0.675 118.044 118.700 0.033 0.000 2.043 97 N HA -0.236 4.504 4.740 -0.000 0.000 0.193 97 N C 1.802 177.356 175.510 0.075 0.000 1.037 97 N CA 1.772 54.845 53.050 0.038 0.000 0.851 97 N CB -0.315 38.184 38.487 0.021 0.000 1.027 97 N HN 0.680 nan 8.380 nan 0.000 0.422 98 Y N 1.252 121.539 120.300 -0.022 0.000 2.224 98 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 98 Y C 2.853 178.803 175.900 0.084 0.000 1.146 98 Y CA 1.706 59.814 58.100 0.013 0.000 1.182 98 Y CB -0.564 37.894 38.460 -0.003 0.000 0.983 98 Y HN -0.002 nan 8.280 nan 0.000 0.524 99 S N -0.958 114.881 115.700 0.232 0.000 2.382 99 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 99 S C 2.117 176.785 174.600 0.112 0.000 1.027 99 S CA 1.586 59.903 58.200 0.196 0.000 0.991 99 S CB -0.501 62.770 63.200 0.117 0.000 0.823 99 S HN 0.597 nan 8.310 nan 0.000 0.469 100 S N 1.824 117.547 115.700 0.037 0.000 2.326 100 S HA 0.066 4.536 4.470 -0.000 0.000 0.211 100 S C 1.841 176.409 174.600 -0.054 0.000 1.031 100 S CA 1.332 59.530 58.200 -0.005 0.000 0.985 100 S CB -0.837 62.354 63.200 -0.015 0.000 0.961 100 S HN 0.473 nan 8.310 nan 0.000 0.436 101 L N 1.295 122.465 121.223 -0.087 0.000 2.034 101 L HA -0.191 4.149 4.340 -0.000 0.000 0.217 101 L C 2.317 179.045 176.870 -0.235 0.000 1.077 101 L CA 1.201 55.958 54.840 -0.139 0.000 0.769 101 L CB -0.859 41.123 42.059 -0.129 0.000 0.890 101 L HN 0.204 nan 8.230 nan 0.000 0.435 102 V N -1.948 117.745 119.914 -0.370 0.000 2.500 102 V HA -0.115 4.005 4.120 -0.000 0.000 0.243 102 V C 1.566 177.274 176.094 -0.642 0.000 1.039 102 V CA 1.408 63.357 62.300 -0.585 0.000 1.053 102 V CB -0.192 31.058 31.823 -0.955 0.000 0.695 102 V HN 0.250 nan 8.190 nan 0.000 0.463 103 F N -0.668 119.175 119.950 -0.178 0.000 2.682 103 F HA 0.359 4.886 4.527 0.000 0.000 0.308 103 F C 1.130 176.881 175.800 -0.083 0.000 1.093 103 F CA -0.039 57.898 58.000 -0.105 0.000 1.244 103 F CB -0.486 38.469 39.000 -0.075 0.000 1.052 103 F HN 0.163 nan 8.300 nan 0.000 0.573 104 N N 1.860 120.589 118.700 0.047 0.000 2.714 104 N HA -0.256 4.484 4.740 -0.000 0.000 0.253 104 N C -0.097 175.432 175.510 0.032 0.000 1.024 104 N CA 0.085 53.141 53.050 0.010 0.000 0.726 104 N CB -0.356 38.125 38.487 -0.011 0.000 0.908 104 N HN 0.393 nan 8.380 nan 0.000 0.542 105 R N 1.214 121.743 120.500 0.047 0.000 2.564 105 R HA 0.265 4.605 4.340 -0.000 0.000 0.284 105 R C -1.057 175.223 176.300 -0.033 0.000 1.031 105 R CA -0.746 55.361 56.100 0.012 0.000 0.904 105 R CB 1.031 31.353 30.300 0.036 0.000 1.199 105 R HN 0.076 nan 8.270 nan 0.000 0.443 106 K N 3.438 123.778 120.400 -0.100 0.000 2.339 106 K HA 0.086 4.406 4.320 -0.000 0.000 0.286 106 K C -0.191 176.386 176.600 -0.037 0.000 1.050 106 K CA -0.456 55.712 56.287 -0.197 0.000 0.956 106 K CB 0.711 32.937 32.500 -0.456 0.000 0.990 106 K HN 0.324 nan 8.250 nan 0.000 0.475 107 L N 3.749 125.023 121.223 0.086 0.000 2.597 107 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 107 L C -0.116 176.844 176.870 0.149 0.000 1.157 107 L CA 0.532 55.433 54.840 0.102 0.000 0.928 107 L CB -0.234 41.878 42.059 0.088 0.000 1.216 107 L HN 0.716 nan 8.230 nan 0.000 0.481 108 A N 4.743 127.584 122.820 0.035 0.000 2.531 108 A HA 0.222 4.542 4.320 -0.000 0.000 0.236 108 A C 1.379 178.915 177.584 -0.080 0.000 1.062 108 A CA 0.154 52.179 52.037 -0.021 0.000 0.760 108 A CB 0.256 19.212 19.000 -0.074 0.000 0.995 108 A HN 0.777 nan 8.150 nan 0.000 0.501 109 V N 2.173 121.997 119.914 -0.150 0.000 2.282 109 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 109 V C 2.461 178.420 176.094 -0.226 0.000 1.057 109 V CA 2.592 64.778 62.300 -0.189 0.000 1.032 109 V CB -1.100 30.610 31.823 -0.190 0.000 0.645 109 V HN 1.122 nan 8.190 nan 0.000 0.447 110 E N 0.280 120.298 120.200 -0.305 0.000 2.130 110 E HA -0.317 4.033 4.350 -0.000 0.000 0.196 110 E C 2.329 178.784 176.600 -0.242 0.000 0.998 110 E CA 1.921 58.149 56.400 -0.286 0.000 0.806 110 E CB -0.128 29.440 29.700 -0.220 0.000 0.738 110 E HN 0.523 nan 8.360 nan 0.000 0.459 111 R N -0.117 120.344 120.500 -0.066 0.000 2.073 111 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 111 R C 2.237 178.535 176.300 -0.003 0.000 1.120 111 R CA 1.284 57.426 56.100 0.070 0.000 0.967 111 R CB -0.387 29.934 30.300 0.036 0.000 0.862 111 R HN 0.223 nan 8.270 nan 0.000 0.436 112 A N 0.185 122.966 122.820 -0.066 0.000 1.917 112 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 112 A C 2.312 179.844 177.584 -0.088 0.000 1.182 112 A CA 1.938 53.929 52.037 -0.077 0.000 0.633 112 A CB -1.487 17.444 19.000 -0.115 0.000 0.819 112 A HN 0.584 nan 8.150 nan 0.000 0.448 113 G N -1.240 107.472 108.800 -0.146 0.000 2.453 113 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.215 113 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.215 113 G C 1.442 176.277 174.900 -0.109 0.000 1.201 113 G CA 1.065 46.068 45.100 -0.162 0.000 0.784 113 G HN 0.661 nan 8.290 nan 0.000 0.545 114 H N 0.483 119.541 119.070 -0.020 0.000 2.431 114 H HA -0.043 4.513 4.556 -0.000 0.000 0.297 114 H C 2.695 178.024 175.328 0.002 0.000 1.115 114 H CA 1.204 57.248 56.048 -0.007 0.000 1.277 114 H CB -0.335 29.416 29.762 -0.020 0.000 1.372 114 H HN 0.271 nan 8.280 nan 0.000 0.516 115 L N -0.065 121.227 121.223 0.115 0.000 2.027 115 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 115 L C 2.753 179.656 176.870 0.056 0.000 1.074 115 L CA 0.660 55.567 54.840 0.111 0.000 0.745 115 L CB -0.459 41.681 42.059 0.135 0.000 0.898 115 L HN 0.146 nan 8.230 nan 0.000 0.433 116 L N -0.690 120.515 121.223 -0.029 0.000 2.012 116 L HA -0.334 4.006 4.340 -0.000 0.000 0.210 116 L C 2.975 179.805 176.870 -0.066 0.000 1.073 116 L CA 1.527 56.233 54.840 -0.222 0.000 0.748 116 L CB -0.651 41.123 42.059 -0.476 0.000 0.891 116 L HN 0.534 nan 8.230 nan 0.000 0.431 117 C N 0.566 119.912 119.300 0.076 0.000 2.393 117 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 117 C C 2.454 177.506 174.990 0.103 0.000 1.215 117 C CA 1.547 60.662 59.018 0.162 0.000 1.743 117 C CB -0.824 26.998 27.740 0.138 0.000 2.044 117 C HN 0.550 nan 8.230 nan 0.000 0.464 118 D N 0.099 120.538 120.400 0.065 0.000 2.218 118 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 118 D C 2.208 178.513 176.300 0.009 0.000 0.976 118 D CA 1.048 55.073 54.000 0.041 0.000 0.853 118 D CB -0.487 40.337 40.800 0.039 0.000 0.939 118 D HN 0.676 nan 8.370 nan 0.000 0.481 119 K N 0.682 121.048 120.400 -0.056 0.000 2.007 119 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 119 K C 2.059 178.679 176.600 0.034 0.000 1.047 119 K CA 1.035 57.240 56.287 -0.137 0.000 0.937 119 K CB 0.022 32.236 32.500 -0.477 0.000 0.718 119 K HN -0.011 nan 8.250 nan 0.000 0.438 120 A N 1.580 124.463 122.820 0.105 0.000 1.851 120 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 120 A C 2.134 179.825 177.584 0.179 0.000 1.195 120 A CA 1.779 53.994 52.037 0.298 0.000 0.622 120 A CB -0.979 18.255 19.000 0.390 0.000 0.831 120 A HN 0.486 nan 8.150 nan 0.000 0.444 121 Q N 0.233 120.100 119.800 0.111 0.000 2.197 121 Q HA -0.276 4.064 4.340 -0.000 0.000 0.211 121 Q C 1.880 177.900 176.000 0.034 0.000 0.993 121 Q CA 2.397 58.235 55.803 0.058 0.000 0.883 121 Q CB -0.290 28.476 28.738 0.047 0.000 0.916 121 Q HN 0.756 nan 8.270 nan 0.000 0.418 122 K N -0.062 120.361 120.400 0.038 0.000 2.209 122 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 122 K C 1.412 178.009 176.600 -0.005 0.000 1.048 122 K CA 1.089 57.384 56.287 0.015 0.000 0.940 122 K CB -0.069 32.438 32.500 0.013 0.000 0.729 122 K HN 0.325 nan 8.250 nan 0.000 0.451 123 N N 0.804 119.502 118.700 -0.003 0.000 2.362 123 N HA -0.039 4.701 4.740 -0.000 0.000 0.204 123 N C 0.425 175.891 175.510 -0.073 0.000 1.166 123 N CA 0.747 53.754 53.050 -0.070 0.000 0.831 123 N CB 0.607 38.991 38.487 -0.172 0.000 1.008 123 N HN 0.221 nan 8.380 nan 0.000 0.472 124 T N -3.333 111.190 114.554 -0.052 0.000 3.337 124 T HA 0.175 4.525 4.350 -0.000 0.000 0.299 124 T C 0.648 175.288 174.700 -0.100 0.000 0.998 124 T CA -0.384 61.668 62.100 -0.080 0.000 0.948 124 T CB 0.543 69.367 68.868 -0.072 0.000 1.170 124 T HN 0.020 nan 8.240 nan 0.000 0.508 125 Q N 0.165 119.923 119.800 -0.070 0.000 1.988 125 Q HA 0.331 4.671 4.340 -0.000 0.000 0.202 125 Q C -0.856 175.125 176.000 -0.031 0.000 0.760 125 Q CA -0.092 55.670 55.803 -0.069 0.000 0.940 125 Q CB 1.159 29.870 28.738 -0.045 0.000 1.214 125 Q HN 0.420 nan 8.270 nan 0.000 0.432 126 S N 0.612 116.303 115.700 -0.014 0.000 2.473 126 S HA 0.326 4.796 4.470 -0.000 0.000 0.307 126 S C -1.043 173.597 174.600 0.067 0.000 1.094 126 S CA -0.586 57.628 58.200 0.024 0.000 1.070 126 S CB 0.938 64.142 63.200 0.007 0.000 1.019 126 S HN 0.278 nan 8.310 nan 0.000 0.480 127 Y N 2.495 122.766 120.300 -0.050 0.000 2.757 127 Y HA 0.317 4.867 4.550 -0.000 0.000 0.344 127 Y C 1.485 177.357 175.900 -0.046 0.000 1.263 127 Y CA 1.521 59.593 58.100 -0.047 0.000 1.493 127 Y CB -0.176 38.263 38.460 -0.035 0.000 1.342 127 Y HN 1.001 nan 8.280 nan 0.000 0.627 128 G N 2.222 110.700 108.800 -0.537 0.000 2.377 128 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.250 128 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.250 128 G C 0.600 175.353 174.900 -0.244 0.000 1.039 128 G CA 0.372 45.169 45.100 -0.504 0.000 0.625 128 G HN 1.319 nan 8.290 nan 0.000 0.526 129 G N -0.064 108.642 108.800 -0.158 0.000 2.537 129 G HA2 0.688 4.648 3.960 -0.000 0.000 0.273 129 G HA3 0.688 4.648 3.960 -0.000 0.000 0.273 129 G C 0.027 174.843 174.900 -0.141 0.000 1.189 129 G CA 0.169 45.184 45.100 -0.142 0.000 0.881 129 G HN 1.163 nan 8.290 nan 0.000 0.535 130 R N 0.639 121.032 120.500 -0.177 0.000 2.744 130 R HA 0.621 4.961 4.340 -0.000 0.000 0.279 130 R C -3.048 173.111 176.300 -0.235 0.000 0.977 130 R CA -1.590 54.412 56.100 -0.164 0.000 0.906 130 R CB 1.744 31.961 30.300 -0.138 0.000 1.197 130 R HN 0.248 nan 8.270 nan 0.000 0.463 131 P HA 0.062 nan 4.420 nan 0.000 0.273 131 P C -1.237 175.949 177.300 -0.190 0.000 1.250 131 P CA -0.229 62.782 63.100 -0.148 0.000 0.793 131 P CB 0.251 31.919 31.700 -0.053 0.000 1.011 132 Y N -0.666 119.649 120.300 0.025 0.000 2.316 132 Y HA 0.403 4.953 4.550 -0.000 0.000 0.331 132 Y C 1.667 177.590 175.900 0.039 0.000 1.083 132 Y CA 0.063 58.194 58.100 0.052 0.000 1.206 132 Y CB 0.403 38.937 38.460 0.124 0.000 1.195 132 Y HN 0.359 nan 8.280 nan 0.000 0.497 133 G N 2.864 111.765 108.800 0.168 0.000 3.717 133 G HA2 0.401 4.361 3.960 -0.000 0.000 0.258 133 G HA3 0.401 4.361 3.960 -0.000 0.000 0.258 133 G C -1.120 173.851 174.900 0.119 0.000 1.088 133 G CA -0.073 45.093 45.100 0.111 0.000 1.737 133 G HN 0.478 nan 8.290 nan 0.000 0.648 134 V N -0.231 119.770 119.914 0.145 0.000 3.048 134 V HA 0.850 4.970 4.120 -0.000 0.000 0.303 134 V C -0.070 176.096 176.094 0.120 0.000 1.214 134 V CA -0.284 62.096 62.300 0.134 0.000 0.984 134 V CB 2.239 34.160 31.823 0.162 0.000 1.054 134 V HN 0.471 nan 8.190 nan 0.000 0.430 135 G N 4.721 113.577 108.800 0.094 0.000 2.400 135 G HA2 0.757 4.717 3.960 -0.000 0.000 0.333 135 G HA3 0.757 4.717 3.960 -0.000 0.000 0.333 135 G C -1.521 173.483 174.900 0.173 0.000 1.143 135 G CA -0.652 44.492 45.100 0.074 0.000 0.914 135 G HN 0.790 nan 8.290 nan 0.000 0.480 136 L N 0.707 122.087 121.223 0.261 0.000 2.388 136 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 136 L C -0.676 176.291 176.870 0.162 0.000 0.998 136 L CA -0.807 54.163 54.840 0.217 0.000 0.817 136 L CB 2.573 44.770 42.059 0.231 0.000 1.338 136 L HN 0.223 nan 8.230 nan 0.000 0.414 137 L N 3.762 125.048 121.223 0.106 0.000 2.345 137 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 137 L C -1.031 175.883 176.870 0.073 0.000 0.999 137 L CA -0.440 54.453 54.840 0.088 0.000 0.849 137 L CB 1.698 43.806 42.059 0.081 0.000 1.220 137 L HN 0.423 nan 8.230 nan 0.000 0.422 138 I N 4.762 125.364 120.570 0.053 0.000 2.336 138 I HA 0.416 4.586 4.170 -0.000 0.000 0.292 138 I C 0.239 176.389 176.117 0.055 0.000 0.991 138 I CA -0.223 61.092 61.300 0.026 0.000 1.227 138 I CB 1.368 39.346 38.000 -0.037 0.000 1.366 138 I HN 0.394 nan 8.210 nan 0.000 0.466 139 I N 2.078 122.706 120.570 0.096 0.000 2.797 139 I HA 1.079 5.249 4.170 -0.000 0.000 0.307 139 I C 0.041 176.235 176.117 0.128 0.000 1.033 139 I CA -0.575 60.805 61.300 0.133 0.000 1.071 139 I CB 2.237 40.341 38.000 0.173 0.000 1.255 139 I HN 0.649 nan 8.210 nan 0.000 0.445 140 G N 2.147 111.042 108.800 0.159 0.000 2.442 140 G HA2 0.396 4.356 3.960 -0.000 0.000 0.296 140 G HA3 0.396 4.356 3.960 -0.000 0.000 0.296 140 G C -2.654 172.406 174.900 0.267 0.000 1.564 140 G CA -0.581 44.608 45.100 0.148 0.000 0.828 140 G HN 0.679 nan 8.290 nan 0.000 0.571 141 Y N 2.197 122.581 120.300 0.139 0.000 2.328 141 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 141 Y C -0.276 175.757 175.900 0.222 0.000 0.960 141 Y CA -0.538 57.646 58.100 0.140 0.000 1.134 141 Y CB 1.540 40.036 38.460 0.061 0.000 1.166 141 Y HN 0.879 nan 8.280 nan 0.000 0.464 142 D N 2.172 122.511 120.400 -0.102 0.000 2.846 142 D HA 0.241 4.881 4.640 -0.000 0.000 0.273 142 D C 0.217 176.400 176.300 -0.195 0.000 1.145 142 D CA -0.593 53.391 54.000 -0.026 0.000 1.091 142 D CB 0.677 41.519 40.800 0.071 0.000 1.364 142 D HN 0.330 nan 8.370 nan 0.000 0.613 143 K N -0.909 119.437 120.400 -0.090 0.000 2.519 143 K HA 0.010 4.330 4.320 -0.000 0.000 0.196 143 K C 0.723 177.272 176.600 -0.086 0.000 1.041 143 K CA 1.092 57.325 56.287 -0.089 0.000 0.954 143 K CB -0.140 32.330 32.500 -0.049 0.000 0.774 143 K HN 0.459 nan 8.250 nan 0.000 0.480 144 S N -1.149 114.523 115.700 -0.048 0.000 2.663 144 S HA 0.362 4.832 4.470 -0.000 0.000 0.243 144 S C 0.599 175.156 174.600 -0.072 0.000 1.009 144 S CA -0.196 58.007 58.200 0.006 0.000 0.988 144 S CB 1.028 64.282 63.200 0.091 0.000 0.896 144 S HN 0.399 nan 8.310 nan 0.000 0.502 145 G N 1.268 109.857 108.800 -0.351 0.000 2.416 145 G HA2 0.306 4.266 3.960 -0.000 0.000 0.203 145 G HA3 0.306 4.266 3.960 -0.000 0.000 0.203 145 G C -0.274 174.190 174.900 -0.727 0.000 1.227 145 G CA -0.470 44.263 45.100 -0.612 0.000 1.041 145 G HN 1.233 nan 8.290 nan 0.000 0.546 146 A N 0.120 122.719 122.820 -0.369 0.000 2.293 146 A HA 0.836 5.156 4.320 -0.000 0.000 0.302 146 A C -0.097 177.110 177.584 -0.629 0.000 1.119 146 A CA -0.059 51.897 52.037 -0.134 0.000 0.823 146 A CB 0.630 19.704 19.000 0.123 0.000 1.097 146 A HN 1.127 nan 8.150 nan 0.000 0.491 147 H N 0.089 119.192 119.070 0.056 0.000 3.012 147 H HA 0.570 5.126 4.556 -0.000 0.000 0.367 147 H C -1.827 173.509 175.328 0.013 0.000 1.211 147 H CA -0.595 55.452 56.048 -0.002 0.000 1.139 147 H CB 1.757 31.497 29.762 -0.036 0.000 1.838 147 H HN 0.563 nan 8.280 nan 0.000 0.550 148 L N 2.393 123.682 121.223 0.110 0.000 2.436 148 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 148 L C -1.870 175.025 176.870 0.041 0.000 0.974 148 L CA -0.524 54.358 54.840 0.070 0.000 0.826 148 L CB 1.523 43.616 42.059 0.057 0.000 1.291 148 L HN 0.374 nan 8.230 nan 0.000 0.406 149 L N 3.693 124.939 121.223 0.039 0.000 2.370 149 L HA 0.607 4.947 4.340 -0.000 0.000 0.266 149 L C -0.566 176.336 176.870 0.054 0.000 1.002 149 L CA -0.215 54.640 54.840 0.025 0.000 0.818 149 L CB 2.073 44.131 42.059 -0.002 0.000 1.325 149 L HN 0.662 nan 8.230 nan 0.000 0.418 150 E N 2.057 122.293 120.200 0.060 0.000 2.185 150 E HA 0.281 4.631 4.350 -0.000 0.000 0.261 150 E C -1.778 174.893 176.600 0.117 0.000 0.879 150 E CA -0.613 55.834 56.400 0.079 0.000 0.756 150 E CB 1.189 30.916 29.700 0.045 0.000 1.152 150 E HN 0.386 nan 8.360 nan 0.000 0.416 151 F N 4.394 124.334 119.950 -0.016 0.000 2.404 151 F HA 0.336 4.863 4.527 -0.000 0.000 0.354 151 F C -0.717 175.078 175.800 -0.008 0.000 1.122 151 F CA -0.458 57.528 58.000 -0.023 0.000 1.080 151 F CB 0.980 39.956 39.000 -0.041 0.000 1.131 151 F HN 0.304 nan 8.300 nan 0.000 0.471 152 Q N 7.726 127.053 119.800 -0.788 0.000 2.333 152 Q HA 0.299 4.639 4.340 -0.000 0.000 0.267 152 Q C -2.018 173.425 176.000 -0.929 0.000 1.012 152 Q CA -2.171 53.220 55.803 -0.686 0.000 0.824 152 Q CB 1.820 30.382 28.738 -0.292 0.000 1.290 152 Q HN 0.420 nan 8.270 nan 0.000 0.449 153 P HA -0.220 nan 4.420 nan 0.000 0.221 153 P C 1.096 178.303 177.300 -0.154 0.000 1.141 153 P CA 1.610 64.529 63.100 -0.302 0.000 0.794 153 P CB 0.318 31.964 31.700 -0.089 0.000 0.764 154 S N -2.457 113.135 115.700 -0.181 0.000 2.447 154 S HA 0.067 4.537 4.470 -0.000 0.000 0.233 154 S C 1.833 176.398 174.600 -0.059 0.000 1.006 154 S CA 1.109 59.252 58.200 -0.095 0.000 0.957 154 S CB -1.053 62.094 63.200 -0.088 0.000 0.773 154 S HN 0.307 nan 8.310 nan 0.000 0.507 155 G N 1.171 109.913 108.800 -0.098 0.000 2.253 155 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.209 155 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.209 155 G C -0.244 174.675 174.900 0.031 0.000 0.997 155 G CA -0.272 44.848 45.100 0.034 0.000 0.640 155 G HN 0.462 nan 8.290 nan 0.000 0.496 156 N N 1.284 119.957 118.700 -0.045 0.000 2.427 156 N HA 0.348 5.088 4.740 -0.000 0.000 0.269 156 N C -0.176 175.333 175.510 -0.002 0.000 1.235 156 N CA 0.554 53.594 53.050 -0.018 0.000 0.934 156 N CB 1.726 40.191 38.487 -0.037 0.000 1.121 156 N HN 0.204 nan 8.380 nan 0.000 0.480 157 V N 2.582 122.528 119.914 0.054 0.000 2.459 157 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 157 V C 0.284 176.386 176.094 0.014 0.000 1.029 157 V CA -0.418 61.925 62.300 0.072 0.000 0.874 157 V CB 1.880 33.759 31.823 0.092 0.000 0.985 157 V HN 0.547 nan 8.190 nan 0.000 0.438 158 T N 3.742 118.303 114.554 0.010 0.000 2.893 158 T HA 0.406 4.756 4.350 -0.000 0.000 0.293 158 T C -0.685 174.006 174.700 -0.016 0.000 1.027 158 T CA -0.566 61.530 62.100 -0.007 0.000 0.988 158 T CB 2.061 70.931 68.868 0.003 0.000 1.043 158 T HN 0.764 nan 8.240 nan 0.000 0.461 159 E N 2.821 123.000 120.200 -0.036 0.000 2.174 159 E HA 0.595 4.945 4.350 -0.000 0.000 0.282 159 E C -1.098 175.462 176.600 -0.067 0.000 0.992 159 E CA -0.492 55.879 56.400 -0.048 0.000 0.803 159 E CB 0.484 30.148 29.700 -0.061 0.000 1.090 159 E HN 0.450 nan 8.360 nan 0.000 0.396 160 L N 3.063 124.246 121.223 -0.066 0.000 2.277 160 L HA 0.343 4.683 4.340 -0.000 0.000 0.254 160 L C -0.016 176.784 176.870 -0.116 0.000 1.044 160 L CA -0.952 53.847 54.840 -0.067 0.000 0.842 160 L CB 0.705 42.781 42.059 0.029 0.000 1.422 160 L HN 0.593 nan 8.230 nan 0.000 0.422 161 Y N 0.016 120.336 120.300 0.034 0.000 2.365 161 Y HA 0.344 4.894 4.550 -0.000 0.000 0.293 161 Y C 1.216 177.138 175.900 0.036 0.000 1.119 161 Y CA 0.802 58.920 58.100 0.030 0.000 1.203 161 Y CB 0.442 38.913 38.460 0.019 0.000 1.026 161 Y HN 0.615 nan 8.280 nan 0.000 0.549 162 G N -2.051 106.862 108.800 0.188 0.000 2.576 162 G HA2 0.491 4.451 3.960 -0.000 0.000 0.290 162 G HA3 0.491 4.451 3.960 -0.000 0.000 0.290 162 G C -1.290 173.672 174.900 0.103 0.000 1.442 162 G CA -0.027 45.151 45.100 0.129 0.000 0.792 162 G HN -0.086 nan 8.290 nan 0.000 0.491 163 T N -2.012 112.596 114.554 0.090 0.000 2.636 163 T HA 0.752 5.102 4.350 -0.000 0.000 0.298 163 T C -1.571 173.173 174.700 0.074 0.000 1.849 163 T CA 0.789 62.936 62.100 0.078 0.000 0.963 163 T CB 0.829 69.737 68.868 0.066 0.000 1.907 163 T HN 2.389 nan 8.240 nan 0.000 0.496 164 A N 0.899 123.758 122.820 0.065 0.000 2.609 164 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 164 A C -1.446 176.167 177.584 0.050 0.000 1.096 164 A CA -0.578 51.495 52.037 0.059 0.000 0.684 164 A CB 1.177 20.213 19.000 0.061 0.000 1.282 164 A HN 1.518 nan 8.150 nan 0.000 0.412 165 I N -2.521 118.077 120.570 0.046 0.000 2.918 165 I HA 0.907 5.077 4.170 -0.000 0.000 0.301 165 I C 0.041 176.182 176.117 0.040 0.000 1.312 165 I CA -0.303 61.021 61.300 0.040 0.000 1.007 165 I CB 2.000 40.023 38.000 0.038 0.000 1.281 165 I HN 2.162 nan 8.210 nan 0.000 0.440 166 G N 2.048 110.869 108.800 0.036 0.000 2.462 166 G HA2 0.441 4.401 3.960 -0.000 0.000 0.685 166 G HA3 0.441 4.401 3.960 -0.000 0.000 0.685 166 G C -0.568 174.351 174.900 0.032 0.000 1.295 166 G CA -0.401 44.720 45.100 0.035 0.000 0.941 166 G HN 1.645 nan 8.290 nan 0.000 0.554 167 A N -0.040 122.797 122.820 0.029 0.000 2.548 167 A HA 0.594 4.914 4.320 -0.000 0.000 0.247 167 A C 1.556 179.156 177.584 0.026 0.000 1.067 167 A CA 1.701 53.754 52.037 0.026 0.000 0.757 167 A CB -0.397 18.616 19.000 0.023 0.000 0.996 167 A HN 2.046 nan 8.150 nan 0.000 0.504 168 R N 0.642 121.157 120.500 0.026 0.000 3.954 168 R HA -0.244 4.096 4.340 -0.000 0.000 0.422 168 R C 1.610 177.928 176.300 0.030 0.000 1.091 168 R CA 1.192 57.308 56.100 0.026 0.000 1.168 168 R CB -2.646 27.667 30.300 0.022 0.000 1.752 168 R HN 1.148 nan 8.270 nan 0.000 0.547 169 S N 0.331 116.051 115.700 0.033 0.000 2.392 169 S HA -0.337 4.133 4.470 -0.000 0.000 0.232 169 S C 1.758 176.385 174.600 0.045 0.000 1.041 169 S CA 1.536 59.760 58.200 0.039 0.000 1.026 169 S CB -0.173 63.050 63.200 0.039 0.000 0.845 169 S HN 0.396 nan 8.310 nan 0.000 0.465 170 Q N 2.253 122.078 119.800 0.041 0.000 2.217 170 Q HA -0.033 4.307 4.340 -0.000 0.000 0.209 170 Q C 2.003 178.035 176.000 0.054 0.000 0.988 170 Q CA 1.969 57.799 55.803 0.045 0.000 0.878 170 Q CB -1.418 27.343 28.738 0.037 0.000 0.909 170 Q HN 0.660 nan 8.270 nan 0.000 0.424 171 G N -0.213 108.617 108.800 0.050 0.000 2.511 171 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 171 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 171 G C 1.475 176.429 174.900 0.089 0.000 1.218 171 G CA 1.435 46.569 45.100 0.057 0.000 0.788 171 G HN 0.558 nan 8.290 nan 0.000 0.560 172 A N 0.590 123.457 122.820 0.079 0.000 1.883 172 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 172 A C 2.247 179.937 177.584 0.176 0.000 1.186 172 A CA 2.306 54.416 52.037 0.121 0.000 0.624 172 A CB -0.537 18.508 19.000 0.076 0.000 0.822 172 A HN 0.404 nan 8.150 nan 0.000 0.444 173 K N -1.088 119.380 120.400 0.113 0.000 2.074 173 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 173 K C 2.078 178.729 176.600 0.086 0.000 1.048 173 K CA 1.998 58.341 56.287 0.094 0.000 0.926 173 K CB -0.312 32.228 32.500 0.068 0.000 0.713 173 K HN 0.523 nan 8.250 nan 0.000 0.444 174 T N -0.156 114.451 114.554 0.088 0.000 2.737 174 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 174 T C 1.439 176.178 174.700 0.065 0.000 1.038 174 T CA 1.462 63.602 62.100 0.066 0.000 1.144 174 T CB -0.477 68.431 68.868 0.067 0.000 0.866 174 T HN 0.377 nan 8.240 nan 0.000 0.434 175 Y N 1.861 122.171 120.300 0.016 0.000 2.165 175 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 175 Y C 1.941 177.849 175.900 0.013 0.000 1.155 175 Y CA 1.200 59.308 58.100 0.013 0.000 1.164 175 Y CB -0.530 37.938 38.460 0.014 0.000 0.978 175 Y HN 0.133 nan 8.280 nan 0.000 0.513 176 L N -0.017 121.173 121.223 -0.054 0.000 2.027 176 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 176 L C 2.509 179.294 176.870 -0.142 0.000 1.074 176 L CA 1.778 56.543 54.840 -0.125 0.000 0.745 176 L CB -0.654 41.442 42.059 0.061 0.000 0.898 176 L HN 0.226 nan 8.230 nan 0.000 0.433 177 E N -0.234 119.928 120.200 -0.063 0.000 2.273 177 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 177 E C 2.354 178.898 176.600 -0.094 0.000 1.002 177 E CA 0.884 57.255 56.400 -0.050 0.000 0.828 177 E CB 0.176 29.870 29.700 -0.010 0.000 0.747 177 E HN 0.171 nan 8.360 nan 0.000 0.491 178 R N -0.508 119.902 120.500 -0.151 0.000 2.064 178 R HA 0.017 4.357 4.340 -0.000 0.000 0.221 178 R C 1.902 178.072 176.300 -0.217 0.000 1.136 178 R CA 1.529 57.531 56.100 -0.162 0.000 0.980 178 R CB -0.517 29.688 30.300 -0.160 0.000 0.876 178 R HN 0.111 nan 8.270 nan 0.000 0.437 179 T N 2.468 116.803 114.554 -0.365 0.000 3.113 179 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 179 T C 1.105 175.681 174.700 -0.206 0.000 1.143 179 T CA -0.153 61.743 62.100 -0.340 0.000 1.090 179 T CB -0.316 68.210 68.868 -0.569 0.000 0.922 179 T HN 0.009 nan 8.240 nan 0.000 0.521 184 G N 1.204 110.067 108.800 0.105 0.000 2.187 184 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 184 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 184 G C 0.122 175.018 174.900 -0.008 0.000 1.000 184 G CA 0.792 45.935 45.100 0.072 0.000 0.718 184 G HN 0.705 nan 8.290 nan 0.000 0.519 185 N N -0.375 118.272 118.700 -0.089 0.000 2.701 185 N HA 0.328 5.068 4.740 -0.000 0.000 0.258 185 N C -1.203 174.171 175.510 -0.227 0.000 1.262 185 N CA -1.110 51.866 53.050 -0.123 0.000 0.780 185 N CB 1.409 39.864 38.487 -0.052 0.000 1.380 185 N HN -0.017 nan 8.380 nan 0.000 0.548 186 P HA -0.121 nan 4.420 nan 0.000 0.215 186 P C 0.407 177.646 177.300 -0.102 0.000 1.157 186 P CA 1.158 64.045 63.100 -0.356 0.000 0.863 186 P CB 0.424 31.933 31.700 -0.317 0.000 0.787 187 D N -0.113 120.277 120.400 -0.016 0.000 2.149 187 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 187 D C 1.994 178.356 176.300 0.103 0.000 0.990 187 D CA 1.044 55.114 54.000 0.117 0.000 0.839 187 D CB -0.171 40.669 40.800 0.067 0.000 0.948 187 D HN 0.207 nan 8.370 nan 0.000 0.460 188 E N 0.787 121.001 120.200 0.024 0.000 2.046 188 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 188 E C 2.374 178.989 176.600 0.024 0.000 0.982 188 E CA 0.015 56.431 56.400 0.026 0.000 0.800 188 E CB -0.440 29.263 29.700 0.005 0.000 0.756 188 E HN 0.303 nan 8.360 nan 0.000 0.449 189 L N 0.712 121.930 121.223 -0.009 0.000 2.131 189 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 189 L C 2.316 179.184 176.870 -0.004 0.000 1.092 189 L CA 0.876 55.716 54.840 -0.000 0.000 0.759 189 L CB -0.177 41.871 42.059 -0.017 0.000 0.903 189 L HN 0.140 nan 8.230 nan 0.000 0.435 190 I N -0.381 120.170 120.570 -0.031 0.000 2.202 190 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 190 I C 2.467 178.542 176.117 -0.070 0.000 1.091 190 I CA 1.240 62.469 61.300 -0.119 0.000 1.368 190 I CB -0.267 37.543 38.000 -0.316 0.000 1.058 190 I HN 0.198 nan 8.210 nan 0.000 0.410 191 K N 0.953 121.386 120.400 0.055 0.000 2.103 191 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 191 K C 2.172 178.807 176.600 0.059 0.000 1.048 191 K CA 1.552 57.897 56.287 0.097 0.000 0.930 191 K CB -0.251 32.327 32.500 0.129 0.000 0.716 191 K HN 0.318 nan 8.250 nan 0.000 0.444 192 A N 0.885 123.748 122.820 0.072 0.000 2.015 192 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 192 A C 2.289 179.948 177.584 0.125 0.000 1.163 192 A CA 1.767 53.880 52.037 0.127 0.000 0.646 192 A CB -0.756 18.315 19.000 0.119 0.000 0.806 192 A HN 0.438 nan 8.150 nan 0.000 0.448 193 G N -0.734 108.096 108.800 0.050 0.000 2.408 193 G HA2 0.003 3.963 3.960 -0.000 0.000 0.215 193 G HA3 0.003 3.963 3.960 -0.000 0.000 0.215 193 G C 1.412 176.302 174.900 -0.018 0.000 1.156 193 G CA 1.062 46.178 45.100 0.027 0.000 0.793 193 G HN 0.299 nan 8.290 nan 0.000 0.535 194 V N 0.643 120.531 119.914 -0.043 0.000 2.515 194 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 194 V C 2.491 178.529 176.094 -0.095 0.000 1.058 194 V CA 2.092 64.359 62.300 -0.056 0.000 1.064 194 V CB -0.239 31.569 31.823 -0.026 0.000 0.675 194 V HN 0.531 nan 8.190 nan 0.000 0.461 195 E N 0.612 120.737 120.200 -0.125 0.000 2.028 195 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 195 E C 2.291 178.538 176.600 -0.588 0.000 0.988 195 E CA 1.330 57.548 56.400 -0.303 0.000 0.799 195 E CB -0.314 29.232 29.700 -0.256 0.000 0.755 195 E HN 0.524 nan 8.360 nan 0.000 0.447 196 A N 1.119 123.639 122.820 -0.500 0.000 1.917 196 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 196 A C 2.255 179.740 177.584 -0.165 0.000 1.182 196 A CA 1.545 53.384 52.037 -0.329 0.000 0.633 196 A CB -0.691 18.442 19.000 0.222 0.000 0.819 196 A HN 0.504 nan 8.150 nan 0.000 0.448 197 I N 0.333 120.840 120.570 -0.106 0.000 2.353 197 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 197 I C 2.562 178.635 176.117 -0.073 0.000 1.119 197 I CA 1.554 62.821 61.300 -0.057 0.000 1.417 197 I CB -0.057 37.925 38.000 -0.030 0.000 1.078 197 I HN 0.468 nan 8.210 nan 0.000 0.421 198 S N -0.352 115.281 115.700 -0.111 0.000 2.500 198 S HA -0.221 4.249 4.470 -0.000 0.000 0.239 198 S C 1.767 176.312 174.600 -0.092 0.000 0.989 198 S CA 0.731 58.878 58.200 -0.089 0.000 0.951 198 S CB -0.345 62.798 63.200 -0.094 0.000 0.759 198 S HN 0.442 nan 8.310 nan 0.000 0.523 199 Q N 1.255 120.975 119.800 -0.134 0.000 2.436 199 Q HA 0.228 4.568 4.340 -0.000 0.000 0.209 199 Q C 1.177 177.161 176.000 -0.027 0.000 0.965 199 Q CA 0.742 56.490 55.803 -0.091 0.000 0.910 199 Q CB -0.220 28.453 28.738 -0.109 0.000 0.980 199 Q HN 0.592 nan 8.270 nan 0.000 0.491 200 S N -0.958 114.729 115.700 -0.021 0.000 2.650 200 S HA 0.297 4.767 4.470 -0.000 0.000 0.240 200 S C 0.162 174.763 174.600 0.003 0.000 1.007 200 S CA -0.308 57.894 58.200 0.002 0.000 0.984 200 S CB 0.464 63.672 63.200 0.013 0.000 0.910 200 S HN 0.199 nan 8.310 nan 0.000 0.509 201 L N 1.041 122.260 121.223 -0.006 0.000 2.482 201 L HA 0.469 4.809 4.340 -0.000 0.000 0.242 201 L C 1.376 178.249 176.870 0.005 0.000 1.210 201 L CA -0.030 54.810 54.840 0.000 0.000 0.819 201 L CB 0.432 42.487 42.059 -0.006 0.000 1.203 201 L HN 0.212 nan 8.230 nan 0.000 0.495 202 R N -0.897 119.608 120.500 0.009 0.000 4.102 202 R HA -0.113 4.227 4.340 -0.000 0.000 0.031 202 R C 1.102 177.409 176.300 0.012 0.000 0.815 202 R CA 0.517 56.623 56.100 0.009 0.000 2.664 202 R CB -0.964 29.343 30.300 0.011 0.000 1.047 202 R HN 0.692 nan 8.270 nan 0.000 0.497 203 D N 0.792 121.201 120.400 0.015 0.000 2.242 203 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 203 D C 0.407 176.719 176.300 0.019 0.000 1.005 203 D CA 2.385 56.396 54.000 0.017 0.000 0.856 203 D CB 0.109 40.921 40.800 0.021 0.000 1.001 203 D HN 0.476 nan 8.370 nan 0.000 0.452 211 S N 4.632 120.327 115.700 -0.008 0.000 2.672 211 S HA 0.890 5.360 4.470 -0.000 0.000 0.291 211 S C -1.160 173.431 174.600 -0.014 0.000 1.145 211 S CA -0.441 57.761 58.200 0.003 0.000 1.013 211 S CB 0.689 63.899 63.200 0.018 0.000 1.017 211 S HN 0.559 nan 8.310 nan 0.000 0.487 212 I N 3.168 123.730 120.570 -0.013 0.000 2.689 212 I HA 0.801 4.971 4.170 -0.000 0.000 0.299 212 I C -0.255 175.790 176.117 -0.119 0.000 1.059 212 I CA -0.936 60.330 61.300 -0.056 0.000 1.055 212 I CB 2.224 40.174 38.000 -0.084 0.000 1.243 212 I HN 0.754 nan 8.210 nan 0.000 0.425 213 A N 6.034 128.730 122.820 -0.206 0.000 2.515 213 A HA 0.898 5.218 4.320 -0.000 0.000 0.298 213 A C -1.466 175.871 177.584 -0.412 0.000 1.059 213 A CA -0.491 51.273 52.037 -0.454 0.000 0.698 213 A CB 2.033 20.726 19.000 -0.511 0.000 1.289 213 A HN 0.724 nan 8.150 nan 0.000 0.404 214 I N 1.506 121.750 120.570 -0.543 0.000 2.752 214 I HA 0.702 4.872 4.170 -0.000 0.000 0.295 214 I C -1.723 174.246 176.117 -0.248 0.000 1.219 214 I CA -0.806 60.330 61.300 -0.272 0.000 1.030 214 I CB 1.968 39.925 38.000 -0.071 0.000 1.259 214 I HN 0.681 nan 8.210 nan 0.000 0.423 215 V N 6.312 126.195 119.914 -0.051 0.000 3.040 215 V HA 1.071 5.191 4.120 -0.000 0.000 0.312 215 V C -0.285 175.793 176.094 -0.027 0.000 1.115 215 V CA 0.417 62.741 62.300 0.040 0.000 0.998 215 V CB 1.948 33.901 31.823 0.217 0.000 1.042 215 V HN 1.056 nan 8.190 nan 0.000 0.433 216 G N 2.696 111.368 108.800 -0.212 0.000 2.340 216 G HA2 0.228 4.188 3.960 -0.000 0.000 0.299 216 G HA3 0.228 4.188 3.960 -0.000 0.000 0.299 216 G C -0.151 174.034 174.900 -1.192 0.000 1.291 216 G CA 0.102 44.725 45.100 -0.795 0.000 0.841 216 G HN 0.882 nan 8.290 nan 0.000 0.500 217 K N -0.936 118.443 120.400 -1.702 0.000 2.005 217 K HA -0.196 4.124 4.320 -0.000 0.000 0.229 217 K C 0.651 176.995 176.600 -0.426 0.000 1.050 217 K CA 2.497 58.115 56.287 -1.115 0.000 0.994 217 K CB -0.088 32.085 32.500 -0.544 0.000 0.736 217 K HN 0.334 nan 8.250 nan 0.000 0.448 218 D N -0.352 119.882 120.400 -0.278 0.000 2.559 218 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 218 D C -1.019 175.242 176.300 -0.065 0.000 1.226 218 D CA 0.185 54.124 54.000 -0.101 0.000 0.830 218 D CB 1.098 41.874 40.800 -0.039 0.000 1.028 218 D HN 0.072 nan 8.370 nan 0.000 0.492 219 T N 2.817 117.300 114.554 -0.119 0.000 2.809 219 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 219 T C -2.596 172.105 174.700 0.002 0.000 1.015 219 T CA -1.430 60.652 62.100 -0.029 0.000 0.954 219 T CB 2.449 71.328 68.868 0.018 0.000 0.950 219 T HN -0.047 nan 8.240 nan 0.000 0.450 220 P HA 0.202 nan 4.420 nan 0.000 0.276 220 P C -0.083 177.281 177.300 0.106 0.000 1.230 220 P CA -0.685 62.472 63.100 0.095 0.000 0.776 220 P CB 0.543 32.294 31.700 0.084 0.000 0.888 221 F N 4.101 124.052 119.950 0.001 0.000 2.473 221 F HA 0.012 4.539 4.527 -0.000 0.000 0.405 221 F C 0.063 175.812 175.800 -0.085 0.000 0.988 221 F CA 1.120 59.098 58.000 -0.036 0.000 1.096 221 F CB -0.285 38.699 39.000 -0.028 0.000 0.944 221 F HN 0.285 nan 8.300 nan 0.000 0.530 222 T N 5.963 120.232 114.554 -0.476 0.000 2.881 222 T HA 0.624 4.974 4.350 -0.000 0.000 0.290 222 T C -0.357 173.841 174.700 -0.837 0.000 1.000 222 T CA -0.897 60.920 62.100 -0.472 0.000 0.978 222 T CB 1.237 69.885 68.868 -0.368 0.000 0.997 222 T HN 0.469 nan 8.240 nan 0.000 0.443 223 I N 2.869 123.098 120.570 -0.568 0.000 2.440 223 I HA 0.417 4.587 4.170 -0.000 0.000 0.294 223 I C -0.860 174.992 176.117 -0.441 0.000 0.995 223 I CA -1.007 60.009 61.300 -0.473 0.000 1.306 223 I CB 0.904 38.819 38.000 -0.141 0.000 1.407 223 I HN 0.612 nan 8.210 nan 0.000 0.501 224 Y N 3.414 123.671 120.300 -0.071 0.000 2.376 224 Y HA 0.506 5.056 4.550 -0.000 0.000 0.340 224 Y C -0.298 175.586 175.900 -0.026 0.000 0.965 224 Y CA -1.126 56.953 58.100 -0.036 0.000 1.078 224 Y CB 1.346 39.788 38.460 -0.031 0.000 1.193 224 Y HN 0.439 nan 8.280 nan 0.000 0.452 225 D N 0.777 121.272 120.400 0.159 0.000 2.661 225 D HA 0.492 5.132 4.640 -0.000 0.000 0.228 225 D C 0.393 176.722 176.300 0.049 0.000 1.183 225 D CA 0.241 54.285 54.000 0.074 0.000 0.844 225 D CB 2.704 43.532 40.800 0.046 0.000 1.555 225 D HN 0.735 nan 8.370 nan 0.000 0.453 226 G N 1.853 110.657 108.800 0.007 0.000 2.574 226 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.282 226 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.282 226 G C 0.988 175.889 174.900 0.003 0.000 1.257 226 G CA 1.101 46.195 45.100 -0.011 0.000 0.956 226 G HN 0.567 nan 8.290 nan 0.000 0.560 227 E N -0.452 119.745 120.200 -0.005 0.000 2.277 227 E HA -0.212 4.138 4.350 -0.000 0.000 0.216 227 E C 2.741 179.333 176.600 -0.012 0.000 1.068 227 E CA 3.412 59.806 56.400 -0.011 0.000 0.866 227 E CB -1.139 28.555 29.700 -0.010 0.000 0.749 227 E HN 1.534 nan 8.360 nan 0.000 0.465 228 A N 0.721 123.545 122.820 0.007 0.000 1.978 228 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 228 A C 2.430 180.012 177.584 -0.004 0.000 1.170 228 A CA 1.982 54.011 52.037 -0.013 0.000 0.636 228 A CB -0.690 18.350 19.000 0.066 0.000 0.810 228 A HN 0.357 nan 8.150 nan 0.000 0.448 229 V N -3.515 116.438 119.914 0.066 0.000 3.506 229 V HA 0.338 4.458 4.120 -0.000 0.000 0.263 229 V C 2.301 178.481 176.094 0.143 0.000 1.203 229 V CA 0.811 63.214 62.300 0.172 0.000 1.133 229 V CB -1.095 30.792 31.823 0.107 0.000 0.802 229 V HN 0.483 nan 8.190 nan 0.000 0.459 230 A N 2.722 125.559 122.820 0.028 0.000 1.954 230 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 230 A C 2.125 179.672 177.584 -0.061 0.000 1.199 230 A CA 2.663 54.690 52.037 -0.017 0.000 0.657 230 A CB -0.707 18.269 19.000 -0.040 0.000 0.823 230 A HN 0.749 nan 8.150 nan 0.000 0.463 231 K N -1.228 119.075 120.400 -0.161 0.000 2.643 231 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 231 K C 0.263 176.564 176.600 -0.499 0.000 1.027 231 K CA 1.070 57.152 56.287 -0.342 0.000 1.033 231 K CB -0.462 31.752 32.500 -0.477 0.000 0.827 231 K HN 0.661 nan 8.250 nan 0.000 0.500 232 Y N 0.031 120.292 120.300 -0.065 0.000 2.423 232 Y HA 0.347 4.897 4.550 -0.000 0.000 0.257 232 Y C 1.102 176.975 175.900 -0.044 0.000 1.087 232 Y CA -0.786 57.282 58.100 -0.054 0.000 1.258 232 Y CB 0.558 38.987 38.460 -0.052 0.000 1.237 232 Y HN -0.138 nan 8.280 nan 0.000 0.517 233 I N 0.000 120.620 120.570 0.083 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.321 61.300 0.036 0.000 1.566 233 I CB 0.000 38.010 38.000 0.016 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494