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 1p2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 T N 1.820 116.309 114.554 -0.109 0.000 2.829 2 T HA 0.228 4.578 4.350 -0.000 0.000 0.293 2 T C -0.515 173.997 174.700 -0.314 0.000 0.970 2 T CA 0.251 62.210 62.100 -0.235 0.000 1.168 2 T CB -0.177 68.541 68.868 -0.251 0.000 0.911 2 T HN 0.472 nan 8.240 nan 0.000 0.535 3 E N 1.949 121.934 120.200 -0.359 0.000 2.202 3 E HA 0.407 4.757 4.350 -0.000 0.000 0.272 3 E C -1.228 175.112 176.600 -0.433 0.000 0.951 3 E CA -0.755 55.486 56.400 -0.266 0.000 0.813 3 E CB 1.409 31.034 29.700 -0.125 0.000 1.151 3 E HN 0.546 nan 8.360 nan 0.000 0.398 4 Y N 1.045 121.346 120.300 0.001 0.000 2.326 4 Y HA 0.263 4.813 4.550 -0.000 0.000 0.329 4 Y C -0.345 175.549 175.900 -0.010 0.000 0.973 4 Y CA -0.883 57.217 58.100 0.000 0.000 1.162 4 Y CB 1.469 39.939 38.460 0.016 0.000 1.147 4 Y HN 0.165 nan 8.280 nan 0.000 0.456 5 K N 5.483 125.938 120.400 0.093 0.000 2.263 5 K HA 0.488 4.808 4.320 -0.000 0.000 0.282 5 K C -1.033 175.541 176.600 -0.043 0.000 1.089 5 K CA -0.156 56.141 56.287 0.016 0.000 0.907 5 K CB 0.602 33.092 32.500 -0.017 0.000 1.148 5 K HN 0.544 nan 8.250 nan 0.000 0.470 6 L N 2.698 123.905 121.223 -0.027 0.000 2.325 6 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 6 L C -0.348 176.434 176.870 -0.147 0.000 1.023 6 L CA -1.367 53.418 54.840 -0.092 0.000 0.811 6 L CB 1.638 43.732 42.059 0.059 0.000 1.249 6 L HN 0.183 nan 8.230 nan 0.000 0.431 7 V N 2.611 122.348 119.914 -0.295 0.000 2.588 7 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 7 V C -0.209 175.814 176.094 -0.117 0.000 1.042 7 V CA -0.698 61.458 62.300 -0.240 0.000 0.877 7 V CB 2.389 34.017 31.823 -0.325 0.000 0.996 7 V HN 0.443 nan 8.190 nan 0.000 0.425 8 V N 5.430 125.291 119.914 -0.087 0.000 2.370 8 V HA 0.657 4.777 4.120 -0.000 0.000 0.279 8 V C -0.021 176.018 176.094 -0.092 0.000 1.029 8 V CA -0.480 61.777 62.300 -0.071 0.000 0.870 8 V CB 1.390 33.188 31.823 -0.042 0.000 0.984 8 V HN 0.765 nan 8.190 nan 0.000 0.451 9 V N 1.827 121.689 119.914 -0.086 0.000 3.001 9 V HA 1.162 5.282 4.120 -0.000 0.000 0.314 9 V C 0.040 175.906 176.094 -0.381 0.000 1.099 9 V CA -0.098 62.089 62.300 -0.189 0.000 0.989 9 V CB 1.655 33.423 31.823 -0.091 0.000 1.040 9 V HN 1.441 nan 8.190 nan 0.000 0.434 10 G N 0.346 108.737 108.800 -0.683 0.000 2.350 10 G HA2 0.635 4.595 3.960 -0.000 0.000 0.305 10 G HA3 0.635 4.595 3.960 -0.000 0.000 0.305 10 G C -0.408 174.321 174.900 -0.285 0.000 1.479 10 G CA -0.130 44.579 45.100 -0.652 0.000 0.949 10 G HN 1.966 nan 8.290 nan 0.000 0.651 11 A N -0.459 122.379 122.820 0.030 0.000 2.492 11 A HA 0.620 4.940 4.320 -0.000 0.000 0.236 11 A C 1.407 179.057 177.584 0.110 0.000 1.078 11 A CA 1.024 53.185 52.037 0.207 0.000 0.773 11 A CB -0.062 19.081 19.000 0.237 0.000 1.023 11 A HN 2.364 nan 8.150 nan 0.000 0.504 12 G N -0.991 107.880 108.800 0.118 0.000 2.432 12 G HA2 0.511 4.471 3.960 -0.000 0.000 0.239 12 G HA3 0.511 4.471 3.960 -0.000 0.000 0.239 12 G C 1.256 176.185 174.900 0.047 0.000 1.291 12 G CA 0.419 45.559 45.100 0.068 0.000 0.863 12 G HN 2.355 nan 8.290 nan 0.000 0.560 13 G N -0.147 108.655 108.800 0.003 0.000 2.184 13 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 13 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 13 G C 1.284 176.195 174.900 0.019 0.000 0.975 13 G CA 1.048 46.147 45.100 -0.001 0.000 0.642 13 G HN 1.940 nan 8.290 nan 0.000 0.536 14 V N -2.214 117.716 119.914 0.026 0.000 3.141 14 V HA 0.489 4.609 4.120 -0.000 0.000 0.265 14 V C 1.965 178.054 176.094 -0.008 0.000 1.126 14 V CA 1.571 63.885 62.300 0.024 0.000 1.141 14 V CB -0.404 31.444 31.823 0.041 0.000 0.743 14 V HN 2.273 nan 8.190 nan 0.000 0.492 15 G N 0.087 108.879 108.800 -0.013 0.000 2.141 15 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.164 15 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.164 15 G C 0.548 175.432 174.900 -0.027 0.000 1.009 15 G CA 0.272 45.364 45.100 -0.013 0.000 0.677 15 G HN 0.463 nan 8.290 nan 0.000 0.508 16 K N 0.432 120.809 120.400 -0.038 0.000 2.044 16 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 16 K C 2.616 179.202 176.600 -0.023 0.000 1.049 16 K CA 1.850 58.114 56.287 -0.038 0.000 0.927 16 K CB -0.253 32.217 32.500 -0.050 0.000 0.713 16 K HN 0.325 nan 8.250 nan 0.000 0.443 17 S N 0.696 116.372 115.700 -0.039 0.000 2.355 17 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 17 S C 2.157 176.707 174.600 -0.084 0.000 1.031 17 S CA 1.101 59.267 58.200 -0.055 0.000 0.993 17 S CB -0.268 62.899 63.200 -0.054 0.000 0.859 17 S HN 0.446 nan 8.310 nan 0.000 0.453 18 A N 1.651 124.428 122.820 -0.071 0.000 1.917 18 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 18 A C 2.130 179.709 177.584 -0.009 0.000 1.182 18 A CA 1.415 53.417 52.037 -0.058 0.000 0.633 18 A CB -0.887 18.128 19.000 0.025 0.000 0.819 18 A HN 0.454 nan 8.150 nan 0.000 0.448 19 L N -1.018 120.215 121.223 0.016 0.000 1.994 19 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 19 L C 2.891 179.809 176.870 0.080 0.000 1.071 19 L CA 1.950 56.832 54.840 0.070 0.000 0.745 19 L CB -1.002 41.104 42.059 0.078 0.000 0.892 19 L HN 0.386 nan 8.230 nan 0.000 0.431 20 T N 0.166 114.737 114.554 0.028 0.000 2.684 20 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 20 T C 1.937 176.430 174.700 -0.345 0.000 1.036 20 T CA 1.217 63.220 62.100 -0.161 0.000 1.148 20 T CB -0.115 68.620 68.868 -0.221 0.000 0.863 20 T HN 0.078 nan 8.240 nan 0.000 0.436 21 I N 1.453 121.846 120.570 -0.295 0.000 2.264 21 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 21 I C 2.632 178.653 176.117 -0.160 0.000 1.111 21 I CA 1.293 62.438 61.300 -0.260 0.000 1.382 21 I CB -1.263 36.630 38.000 -0.179 0.000 1.060 21 I HN 0.286 nan 8.210 nan 0.000 0.418 22 Q N 0.074 119.807 119.800 -0.112 0.000 2.084 22 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 22 Q C 2.363 178.297 176.000 -0.110 0.000 0.978 22 Q CA 1.289 57.053 55.803 -0.065 0.000 0.844 22 Q CB -0.420 28.308 28.738 -0.018 0.000 0.898 22 Q HN 0.416 nan 8.270 nan 0.000 0.426 23 L N 0.380 121.488 121.223 -0.193 0.000 2.056 23 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 23 L C 1.980 178.700 176.870 -0.251 0.000 1.078 23 L CA 1.295 55.959 54.840 -0.293 0.000 0.749 23 L CB -0.313 41.366 42.059 -0.634 0.000 0.901 23 L HN 0.091 nan 8.230 nan 0.000 0.433 24 I N -0.683 119.729 120.570 -0.263 0.000 2.185 24 I HA -0.169 4.001 4.170 -0.000 0.000 0.235 24 I C 2.253 178.313 176.117 -0.094 0.000 1.069 24 I CA 1.302 62.489 61.300 -0.188 0.000 1.354 24 I CB -1.453 36.403 38.000 -0.240 0.000 1.093 24 I HN 0.360 nan 8.210 nan 0.000 0.411 25 Q N 0.396 120.155 119.800 -0.069 0.000 2.444 25 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 25 Q C 0.001 176.023 176.000 0.036 0.000 0.948 25 Q CA 0.053 55.858 55.803 0.003 0.000 0.946 25 Q CB -0.149 28.623 28.738 0.055 0.000 1.027 25 Q HN 0.473 nan 8.270 nan 0.000 0.513 26 N N 1.405 120.110 118.700 0.009 0.000 2.727 26 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 26 N C -1.226 174.353 175.510 0.116 0.000 1.048 26 N CA 0.778 53.846 53.050 0.029 0.000 0.714 26 N CB -0.876 37.620 38.487 0.015 0.000 0.959 26 N HN 0.568 nan 8.380 nan 0.000 0.544 27 H N -0.669 118.401 119.070 -0.001 0.000 3.038 27 H HA 0.303 4.859 4.556 -0.000 0.000 0.362 27 H C -1.545 173.832 175.328 0.082 0.000 1.167 27 H CA -0.824 55.247 56.048 0.037 0.000 1.197 27 H CB 0.385 30.154 29.762 0.012 0.000 1.840 27 H HN 0.024 nan 8.280 nan 0.000 0.540 28 F N 5.623 125.272 119.950 -0.502 0.000 2.445 28 F HA 0.294 4.821 4.527 -0.000 0.000 0.359 28 F C -0.302 175.125 175.800 -0.621 0.000 1.101 28 F CA -0.532 57.195 58.000 -0.456 0.000 1.177 28 F CB 0.505 39.383 39.000 -0.203 0.000 1.110 28 F HN 0.352 nan 8.300 nan 0.000 0.522 29 V N 3.378 122.644 119.914 -1.080 0.000 2.368 29 V HA 0.311 4.431 4.120 -0.000 0.000 0.266 29 V C -0.423 175.048 176.094 -1.038 0.000 1.045 29 V CA -0.595 61.216 62.300 -0.814 0.000 0.899 29 V CB 1.022 32.587 31.823 -0.429 0.000 1.006 29 V HN 0.769 nan 8.190 nan 0.000 0.470 30 D N 4.404 124.363 120.400 -0.734 0.000 2.970 30 D HA 0.303 4.943 4.640 -0.000 0.000 0.282 30 D C 0.157 176.352 176.300 -0.175 0.000 1.291 30 D CA -0.196 53.519 54.000 -0.475 0.000 0.967 30 D CB 0.288 40.978 40.800 -0.182 0.000 1.017 30 D HN 0.934 nan 8.370 nan 0.000 0.512 31 E N -0.155 119.953 120.200 -0.153 0.000 2.383 31 E HA 0.172 4.522 4.350 -0.000 0.000 0.275 31 E C -1.199 175.414 176.600 0.022 0.000 0.918 31 E CA -1.229 55.156 56.400 -0.025 0.000 0.764 31 E CB 0.733 30.425 29.700 -0.014 0.000 1.252 31 E HN 0.103 nan 8.360 nan 0.000 0.449 32 Y N 2.071 122.350 120.300 -0.036 0.000 2.587 32 Y HA 0.212 4.762 4.550 -0.000 0.000 0.344 32 Y C -0.765 175.127 175.900 -0.013 0.000 1.061 32 Y CA 0.453 58.543 58.100 -0.017 0.000 1.370 32 Y CB 0.633 39.092 38.460 -0.001 0.000 1.163 32 Y HN 0.577 nan 8.280 nan 0.000 0.527 33 D N 7.908 128.196 120.400 -0.187 0.000 2.714 33 D HA 0.271 4.911 4.640 -0.000 0.000 0.264 33 D C -2.791 173.401 176.300 -0.180 0.000 1.231 33 D CA -1.425 52.512 54.000 -0.106 0.000 0.802 33 D CB 0.630 41.404 40.800 -0.044 0.000 1.319 33 D HN 0.329 nan 8.370 nan 0.000 0.528 34 P HA 0.085 nan 4.420 nan 0.000 0.262 34 P C -0.333 176.918 177.300 -0.082 0.000 1.182 34 P CA 0.292 63.286 63.100 -0.177 0.000 0.761 34 P CB 0.660 32.289 31.700 -0.118 0.000 0.795 35 T N 3.236 117.743 114.554 -0.078 0.000 2.845 35 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 35 T C 1.357 175.976 174.700 -0.135 0.000 0.980 35 T CA -0.100 61.953 62.100 -0.079 0.000 1.071 35 T CB 0.800 69.630 68.868 -0.062 0.000 0.941 35 T HN 0.143 nan 8.240 nan 0.000 0.487 36 I N 1.490 121.948 120.570 -0.187 0.000 2.685 36 I HA 0.272 4.442 4.170 -0.000 0.000 0.251 36 I C 0.855 176.784 176.117 -0.313 0.000 1.102 36 I CA 0.563 61.629 61.300 -0.390 0.000 1.442 36 I CB 0.337 38.160 38.000 -0.295 0.000 1.194 36 I HN 0.665 nan 8.210 nan 0.000 0.448 37 E N 0.406 120.498 120.200 -0.179 0.000 2.883 37 E HA 0.161 4.511 4.350 -0.000 0.000 0.355 37 E C -1.928 174.605 176.600 -0.111 0.000 0.939 37 E CA -0.332 55.991 56.400 -0.128 0.000 0.783 37 E CB 0.660 30.303 29.700 -0.095 0.000 1.361 37 E HN -0.023 nan 8.360 nan 0.000 0.413 38 D N 1.704 122.043 120.400 -0.103 0.000 2.457 38 D HA 0.392 5.032 4.640 -0.000 0.000 0.240 38 D C -1.194 174.984 176.300 -0.203 0.000 1.041 38 D CA -0.408 53.493 54.000 -0.165 0.000 0.861 38 D CB 2.280 43.014 40.800 -0.110 0.000 1.394 38 D HN 0.198 nan 8.370 nan 0.000 0.473 39 S N 1.096 116.569 115.700 -0.378 0.000 2.500 39 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 39 S C -1.617 172.667 174.600 -0.526 0.000 1.092 39 S CA -0.528 57.499 58.200 -0.288 0.000 1.030 39 S CB 0.435 63.535 63.200 -0.166 0.000 1.031 39 S HN 0.278 nan 8.310 nan 0.000 0.483 40 Y N 2.101 122.375 120.300 -0.043 0.000 2.442 40 Y HA 0.561 5.111 4.550 -0.000 0.000 0.344 40 Y C 0.162 176.036 175.900 -0.042 0.000 0.976 40 Y CA -0.901 57.171 58.100 -0.047 0.000 1.040 40 Y CB 1.779 40.201 38.460 -0.063 0.000 1.228 40 Y HN 0.479 nan 8.280 nan 0.000 0.451 41 R N 2.571 123.130 120.500 0.098 0.000 2.439 41 R HA 0.516 4.856 4.340 -0.000 0.000 0.310 41 R C -1.195 175.131 176.300 0.044 0.000 0.955 41 R CA -0.956 55.174 56.100 0.051 0.000 0.853 41 R CB 2.094 32.405 30.300 0.019 0.000 1.171 41 R HN 0.558 nan 8.270 nan 0.000 0.449 42 K N 2.377 122.795 120.400 0.030 0.000 2.482 42 K HA 0.181 4.501 4.320 -0.000 0.000 0.251 42 K C -1.312 175.299 176.600 0.020 0.000 0.936 42 K CA -0.689 55.606 56.287 0.014 0.000 0.791 42 K CB 2.276 34.765 32.500 -0.017 0.000 1.213 42 K HN 0.524 nan 8.250 nan 0.000 0.428 43 Q N 3.266 123.076 119.800 0.017 0.000 2.261 43 Q HA 0.457 4.797 4.340 -0.000 0.000 0.252 43 Q C -0.991 175.021 176.000 0.021 0.000 0.915 43 Q CA -0.671 55.145 55.803 0.020 0.000 0.915 43 Q CB 1.257 30.002 28.738 0.012 0.000 1.204 43 Q HN 0.479 nan 8.270 nan 0.000 0.421 44 V N 0.496 120.425 119.914 0.025 0.000 3.087 44 V HA 0.643 4.763 4.120 -0.000 0.000 0.306 44 V C -1.025 175.059 176.094 -0.016 0.000 1.187 44 V CA -1.032 61.276 62.300 0.013 0.000 0.999 44 V CB 1.984 33.828 31.823 0.035 0.000 1.049 44 V HN 0.526 nan 8.190 nan 0.000 0.431 45 V N 4.094 123.984 119.914 -0.041 0.000 2.328 45 V HA 0.522 4.642 4.120 -0.000 0.000 0.278 45 V C -0.151 175.855 176.094 -0.146 0.000 1.021 45 V CA -0.142 62.121 62.300 -0.061 0.000 0.838 45 V CB 0.894 32.694 31.823 -0.037 0.000 0.999 45 V HN 0.734 nan 8.190 nan 0.000 0.447 46 I N 4.303 124.763 120.570 -0.183 0.000 2.355 46 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 46 I C -0.021 175.986 176.117 -0.183 0.000 0.999 46 I CA -0.468 60.639 61.300 -0.322 0.000 1.163 46 I CB 1.398 39.135 38.000 -0.440 0.000 1.316 46 I HN 0.595 nan 8.210 nan 0.000 0.454 47 D N 5.490 125.796 120.400 -0.157 0.000 2.708 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 47 D C 1.133 177.402 176.300 -0.052 0.000 1.146 47 D CA 1.444 55.394 54.000 -0.084 0.000 0.662 47 D CB -0.951 39.806 40.800 -0.071 0.000 1.059 47 D HN 1.154 nan 8.370 nan 0.000 0.428 48 G N 0.215 108.985 108.800 -0.050 0.000 2.179 48 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 48 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 48 G C 0.107 174.995 174.900 -0.020 0.000 0.977 48 G CA 0.641 45.724 45.100 -0.029 0.000 0.641 48 G HN 0.633 nan 8.290 nan 0.000 0.533 49 E N 1.670 121.856 120.200 -0.023 0.000 2.146 49 E HA 0.513 4.863 4.350 -0.000 0.000 0.282 49 E C 0.620 177.223 176.600 0.005 0.000 0.989 49 E CA 0.035 56.437 56.400 0.003 0.000 0.799 49 E CB 0.494 30.215 29.700 0.035 0.000 1.088 49 E HN 0.326 nan 8.360 nan 0.000 0.397 50 T N 2.137 116.697 114.554 0.010 0.000 2.737 50 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 50 T C 0.261 174.979 174.700 0.030 0.000 0.922 50 T CA -0.741 61.365 62.100 0.010 0.000 1.079 50 T CB -0.447 68.423 68.868 0.003 0.000 0.892 50 T HN 0.524 nan 8.240 nan 0.000 0.514 51 C N 2.901 122.231 119.300 0.050 0.000 3.236 51 C HA 0.850 5.310 4.460 -0.000 0.000 0.312 51 C C -0.863 174.174 174.990 0.078 0.000 1.374 51 C CA -1.392 57.676 59.018 0.084 0.000 1.455 51 C CB 0.522 28.408 27.740 0.244 0.000 1.834 51 C HN 0.928 nan 8.230 nan 0.000 0.460 52 L N 1.482 122.747 121.223 0.071 0.000 2.305 52 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 52 L C -0.672 176.264 176.870 0.111 0.000 1.013 52 L CA -0.652 54.224 54.840 0.060 0.000 0.819 52 L CB 0.910 42.979 42.059 0.016 0.000 1.227 52 L HN 0.751 nan 8.230 nan 0.000 0.417 53 L N 4.616 125.901 121.223 0.104 0.000 2.261 53 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 53 L C -0.597 176.318 176.870 0.074 0.000 1.059 53 L CA -0.402 54.507 54.840 0.116 0.000 0.816 53 L CB 0.946 43.048 42.059 0.073 0.000 1.191 53 L HN 0.601 nan 8.230 nan 0.000 0.431 54 D N 5.210 125.657 120.400 0.078 0.000 2.412 54 D HA 0.413 5.053 4.640 -0.000 0.000 0.224 54 D C -0.504 175.830 176.300 0.057 0.000 1.093 54 D CA -0.163 53.868 54.000 0.051 0.000 0.850 54 D CB 0.707 41.523 40.800 0.027 0.000 1.046 54 D HN 0.249 nan 8.370 nan 0.000 0.507 55 I N 3.588 124.204 120.570 0.076 0.000 2.377 55 I HA 0.297 4.467 4.170 -0.000 0.000 0.293 55 I C -0.558 175.612 176.117 0.089 0.000 0.987 55 I CA -1.225 60.131 61.300 0.095 0.000 1.185 55 I CB 1.813 39.886 38.000 0.120 0.000 1.341 55 I HN 0.261 nan 8.210 nan 0.000 0.455 56 L N 6.189 127.423 121.223 0.018 0.000 2.280 56 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 56 L C -0.686 176.150 176.870 -0.056 0.000 1.023 56 L CA -0.081 54.734 54.840 -0.041 0.000 0.819 56 L CB 1.138 43.123 42.059 -0.125 0.000 1.212 56 L HN 0.437 nan 8.230 nan 0.000 0.420 57 D N 2.896 123.301 120.400 0.007 0.000 2.274 57 D HA 0.376 5.016 4.640 -0.000 0.000 0.239 57 D C -0.167 176.073 176.300 -0.100 0.000 1.104 57 D CA -0.036 53.967 54.000 0.006 0.000 0.840 57 D CB 1.111 42.005 40.800 0.157 0.000 1.100 57 D HN 0.662 nan 8.370 nan 0.000 0.477 58 T N 0.399 114.854 114.554 -0.165 0.000 2.923 58 T HA 0.779 5.129 4.350 -0.000 0.000 0.281 58 T C 0.207 174.858 174.700 -0.082 0.000 0.995 58 T CA -0.950 61.033 62.100 -0.195 0.000 0.985 58 T CB 1.324 69.980 68.868 -0.352 0.000 1.114 58 T HN 0.347 nan 8.240 nan 0.000 0.548 59 A N -0.135 122.665 122.820 -0.033 0.000 2.316 59 A HA 0.651 4.971 4.320 -0.000 0.000 0.284 59 A C 1.405 179.057 177.584 0.114 0.000 1.115 59 A CA -0.277 51.767 52.037 0.011 0.000 0.812 59 A CB 0.170 19.137 19.000 -0.055 0.000 1.064 59 A HN 1.153 nan 8.150 nan 0.000 0.489 60 G N 0.403 109.269 108.800 0.109 0.000 2.539 60 G HA2 0.114 4.074 3.960 -0.000 0.000 0.215 60 G HA3 0.114 4.074 3.960 -0.000 0.000 0.215 60 G C 0.573 175.596 174.900 0.204 0.000 1.141 60 G CA 0.180 45.368 45.100 0.146 0.000 0.806 60 G HN 0.873 nan 8.290 nan 0.000 0.533 61 Q N 0.104 120.040 119.800 0.226 0.000 2.313 61 Q HA 0.520 4.860 4.340 -0.000 0.000 0.266 61 Q C 0.901 177.031 176.000 0.216 0.000 0.989 61 Q CA 0.336 56.268 55.803 0.216 0.000 0.890 61 Q CB 0.747 29.623 28.738 0.230 0.000 1.200 61 Q HN 0.242 nan 8.270 nan 0.000 0.396 62 E N 3.140 123.404 120.200 0.107 0.000 2.338 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 62 E C 1.351 177.938 176.600 -0.021 0.000 1.007 62 E CA 1.399 57.834 56.400 0.059 0.000 0.849 62 E CB -0.442 29.267 29.700 0.014 0.000 0.774 62 E HN 0.800 nan 8.360 nan 0.000 0.506 63 E N -0.728 119.385 120.200 -0.146 0.000 2.331 63 E HA -0.101 4.249 4.350 -0.000 0.000 0.199 63 E C 0.056 176.400 176.600 -0.425 0.000 1.008 63 E CA 0.820 57.013 56.400 -0.344 0.000 0.843 63 E CB -0.419 28.956 29.700 -0.541 0.000 0.761 63 E HN 0.849 nan 8.360 nan 0.000 0.507 64 Y N -0.963 119.368 120.300 0.052 0.000 2.839 64 Y HA 0.266 4.816 4.550 0.000 0.000 0.361 64 Y C 1.548 177.481 175.900 0.055 0.000 1.008 64 Y CA -0.325 57.811 58.100 0.060 0.000 1.534 64 Y CB 0.447 38.960 38.460 0.089 0.000 1.395 64 Y HN -0.102 nan 8.280 nan 0.000 0.534 65 S N 0.188 115.947 115.700 0.097 0.000 2.474 65 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 65 S C 2.121 176.734 174.600 0.021 0.000 0.997 65 S CA 1.121 59.353 58.200 0.052 0.000 0.949 65 S CB 0.038 63.239 63.200 0.002 0.000 0.766 65 S HN 0.642 nan 8.310 nan 0.000 0.517 66 A N 1.611 124.455 122.820 0.040 0.000 1.843 66 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 66 A C 2.123 179.697 177.584 -0.017 0.000 1.202 66 A CA 1.068 53.111 52.037 0.010 0.000 0.607 66 A CB -0.661 18.357 19.000 0.029 0.000 0.847 66 A HN 0.576 nan 8.150 nan 0.000 0.445 67 M N -0.547 119.079 119.600 0.044 0.000 2.337 67 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 67 M C 2.202 178.336 176.300 -0.275 0.000 1.067 67 M CA 1.074 56.384 55.300 0.015 0.000 1.074 67 M CB -0.436 32.261 32.600 0.161 0.000 1.395 67 M HN 0.378 nan 8.290 nan 0.000 0.431 68 R N 0.754 121.052 120.500 -0.336 0.000 2.088 68 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 68 R C 1.636 177.471 176.300 -0.775 0.000 1.136 68 R CA 2.164 57.789 56.100 -0.792 0.000 0.926 68 R CB -0.772 29.400 30.300 -0.214 0.000 0.837 68 R HN 0.351 nan 8.270 nan 0.000 0.429 69 D N 0.464 120.663 120.400 -0.335 0.000 2.170 69 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 69 D C 2.093 178.281 176.300 -0.187 0.000 1.004 69 D CA 1.385 55.263 54.000 -0.203 0.000 0.860 69 D CB -0.153 40.581 40.800 -0.111 0.000 0.931 69 D HN 0.327 nan 8.370 nan 0.000 0.448 70 Q N -0.713 118.964 119.800 -0.205 0.000 1.948 70 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 70 Q C 2.449 178.441 176.000 -0.013 0.000 0.992 70 Q CA 1.770 57.522 55.803 -0.085 0.000 0.849 70 Q CB -0.500 28.217 28.738 -0.034 0.000 0.918 70 Q HN 0.604 nan 8.270 nan 0.000 0.421 71 Y N -0.858 119.487 120.300 0.076 0.000 2.274 71 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 71 Y C 1.974 177.969 175.900 0.160 0.000 1.145 71 Y CA 0.845 58.996 58.100 0.086 0.000 1.203 71 Y CB -0.785 37.718 38.460 0.072 0.000 0.984 71 Y HN 0.016 nan 8.280 nan 0.000 0.533 72 M N 0.348 120.116 119.600 0.281 0.000 2.213 72 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 72 M C 2.472 178.982 176.300 0.351 0.000 1.062 72 M CA 1.854 57.434 55.300 0.466 0.000 1.105 72 M CB -0.338 32.346 32.600 0.140 0.000 1.385 72 M HN 0.326 nan 8.290 nan 0.000 0.417 73 R N 0.301 120.898 120.500 0.162 0.000 2.090 73 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 73 R C 2.142 178.522 176.300 0.134 0.000 1.110 73 R CA 1.947 58.118 56.100 0.118 0.000 0.973 73 R CB -0.115 30.215 30.300 0.050 0.000 0.869 73 R HN 0.443 nan 8.270 nan 0.000 0.440 74 T N -2.859 111.776 114.554 0.134 0.000 3.065 74 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 74 T C 0.885 175.626 174.700 0.068 0.000 1.099 74 T CA 0.131 62.286 62.100 0.093 0.000 1.063 74 T CB 0.344 69.257 68.868 0.074 0.000 0.948 74 T HN 0.228 nan 8.240 nan 0.000 0.506 75 G N 0.535 109.382 108.800 0.078 0.000 2.483 75 G HA2 0.367 4.327 3.960 -0.000 0.000 0.248 75 G HA3 0.367 4.327 3.960 -0.000 0.000 0.248 75 G C 0.250 175.072 174.900 -0.129 0.000 1.248 75 G CA -0.499 44.505 45.100 -0.160 0.000 0.838 75 G HN 0.443 nan 8.290 nan 0.000 0.566 76 E N 0.662 120.760 120.200 -0.170 0.000 2.290 76 E HA 0.174 4.524 4.350 -0.000 0.000 0.197 76 E C 1.176 177.736 176.600 -0.067 0.000 0.948 76 E CA 0.369 56.744 56.400 -0.042 0.000 0.895 76 E CB 0.758 30.473 29.700 0.024 0.000 0.865 76 E HN 0.529 nan 8.360 nan 0.000 0.486 77 G N 0.509 109.160 108.800 -0.249 0.000 2.682 77 G HA2 0.535 4.495 3.960 -0.000 0.000 0.300 77 G HA3 0.535 4.495 3.960 -0.000 0.000 0.300 77 G C -1.455 173.203 174.900 -0.404 0.000 1.391 77 G CA -0.611 44.395 45.100 -0.158 0.000 0.990 77 G HN -0.079 nan 8.290 nan 0.000 0.501 78 F N 0.620 120.554 119.950 -0.025 0.000 2.507 78 F HA 0.510 5.038 4.527 0.000 0.000 0.325 78 F C 0.174 175.931 175.800 -0.072 0.000 1.116 78 F CA -0.897 57.083 58.000 -0.035 0.000 0.930 78 F CB 2.401 41.391 39.000 -0.017 0.000 1.146 78 F HN 0.080 nan 8.300 nan 0.000 0.447 79 L N 3.516 124.755 121.223 0.027 0.000 2.255 79 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 79 L C -0.968 175.890 176.870 -0.019 0.000 1.046 79 L CA -0.441 54.350 54.840 -0.081 0.000 0.816 79 L CB 0.800 42.696 42.059 -0.272 0.000 1.197 79 L HN 0.687 nan 8.230 nan 0.000 0.427 80 C N 4.452 123.767 119.300 0.025 0.000 2.225 80 C HA 0.453 4.913 4.460 -0.000 0.000 0.328 80 C C 0.541 175.578 174.990 0.078 0.000 1.187 80 C CA -0.826 58.211 59.018 0.032 0.000 1.665 80 C CB 0.205 27.989 27.740 0.073 0.000 2.253 80 C HN 0.434 nan 8.230 nan 0.000 0.497 81 V N 4.755 124.677 119.914 0.012 0.000 2.547 81 V HA 0.746 4.865 4.120 -0.000 0.000 0.299 81 V C -0.195 175.998 176.094 0.166 0.000 1.040 81 V CA -0.404 61.919 62.300 0.039 0.000 0.913 81 V CB 1.266 33.048 31.823 -0.068 0.000 0.992 81 V HN 0.778 nan 8.190 nan 0.000 0.449 82 F N 1.466 121.467 119.950 0.085 0.000 2.664 82 F HA 0.968 5.495 4.527 -0.000 0.000 0.317 82 F C -0.303 175.567 175.800 0.116 0.000 1.108 82 F CA -1.437 56.642 58.000 0.132 0.000 0.957 82 F CB 1.480 40.630 39.000 0.250 0.000 1.365 82 F HN 0.607 nan 8.300 nan 0.000 0.475 83 A N 2.062 124.947 122.820 0.109 0.000 2.292 83 A HA 0.579 4.899 4.320 -0.000 0.000 0.319 83 A C 0.846 178.490 177.584 0.100 0.000 1.206 83 A CA -0.585 51.431 52.037 -0.034 0.000 0.835 83 A CB 0.255 19.287 19.000 0.053 0.000 1.164 83 A HN 1.162 nan 8.150 nan 0.000 0.505 84 I N 0.568 121.110 120.570 -0.048 0.000 2.850 84 I HA -0.115 4.055 4.170 -0.000 0.000 0.266 84 I C 1.098 177.280 176.117 0.108 0.000 1.257 84 I CA 1.590 62.955 61.300 0.108 0.000 1.465 84 I CB -0.288 37.726 38.000 0.023 0.000 1.091 84 I HN 0.620 nan 8.210 nan 0.000 0.467 85 N N 0.777 119.529 118.700 0.087 0.000 2.214 85 N HA 0.007 4.747 4.740 -0.000 0.000 0.214 85 N C -0.283 175.287 175.510 0.100 0.000 1.132 85 N CA -0.084 53.011 53.050 0.074 0.000 0.856 85 N CB -0.189 38.326 38.487 0.047 0.000 1.020 85 N HN 0.342 nan 8.380 nan 0.000 0.509 86 N N 0.531 119.323 118.700 0.154 0.000 2.664 86 N HA 0.170 4.910 4.740 -0.000 0.000 0.257 86 N C -0.055 175.585 175.510 0.218 0.000 1.108 86 N CA -0.075 53.075 53.050 0.167 0.000 0.822 86 N CB 1.105 39.694 38.487 0.170 0.000 1.199 86 N HN -0.103 nan 8.380 nan 0.000 0.529 87 T N 1.272 115.925 114.554 0.165 0.000 2.737 87 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 87 T C 1.668 176.495 174.700 0.213 0.000 1.040 87 T CA 1.450 63.658 62.100 0.180 0.000 1.142 87 T CB 0.179 69.117 68.868 0.117 0.000 0.861 87 T HN 0.393 nan 8.240 nan 0.000 0.456 88 K N 1.814 122.314 120.400 0.167 0.000 2.032 88 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 88 K C 2.516 179.224 176.600 0.180 0.000 1.048 88 K CA 1.941 58.316 56.287 0.147 0.000 0.927 88 K CB -0.672 31.900 32.500 0.120 0.000 0.712 88 K HN 0.417 nan 8.250 nan 0.000 0.441 89 S N -0.458 115.380 115.700 0.231 0.000 2.400 89 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 89 S C 2.009 176.795 174.600 0.310 0.000 1.025 89 S CA 1.087 59.458 58.200 0.285 0.000 0.993 89 S CB -0.741 62.653 63.200 0.323 0.000 0.808 89 S HN 0.384 nan 8.310 nan 0.000 0.478 90 F N 2.716 122.714 119.950 0.079 0.000 2.206 90 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 90 F C 2.257 178.001 175.800 -0.093 0.000 1.090 90 F CA 1.368 59.224 58.000 -0.239 0.000 1.323 90 F CB -0.384 38.379 39.000 -0.394 0.000 1.028 90 F HN 0.243 nan 8.300 nan 0.000 0.492 91 E N -0.328 119.831 120.200 -0.069 0.000 2.107 91 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 91 E C 1.584 178.210 176.600 0.044 0.000 0.982 91 E CA 1.153 57.506 56.400 -0.080 0.000 0.809 91 E CB -0.279 29.443 29.700 0.036 0.000 0.756 91 E HN 0.392 nan 8.360 nan 0.000 0.459 92 D N 0.982 121.423 120.400 0.067 0.000 2.263 92 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 92 D C 1.855 178.194 176.300 0.065 0.000 0.971 92 D CA 0.408 54.433 54.000 0.041 0.000 0.867 92 D CB -0.085 40.808 40.800 0.155 0.000 0.929 92 D HN 0.094 nan 8.370 nan 0.000 0.492 93 I N 2.040 122.689 120.570 0.132 0.000 2.091 93 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 93 I C 2.451 178.624 176.117 0.093 0.000 1.046 93 I CA 1.596 62.994 61.300 0.163 0.000 1.306 93 I CB -1.533 36.456 38.000 -0.018 0.000 1.018 93 I HN 0.340 nan 8.210 nan 0.000 0.404 94 H N 1.514 120.569 119.070 -0.025 0.000 2.422 94 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 94 H C 1.801 177.085 175.328 -0.074 0.000 1.098 94 H CA 1.574 57.608 56.048 -0.023 0.000 1.315 94 H CB -0.588 29.181 29.762 0.011 0.000 1.382 94 H HN 0.512 nan 8.280 nan 0.000 0.523 95 Q N 0.139 119.446 119.800 -0.821 0.000 2.084 95 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 95 Q C 2.174 177.934 176.000 -0.401 0.000 0.978 95 Q CA 1.641 57.037 55.803 -0.678 0.000 0.844 95 Q CB -0.206 28.112 28.738 -0.700 0.000 0.898 95 Q HN 0.592 nan 8.270 nan 0.000 0.426 96 Y N 0.335 120.515 120.300 -0.200 0.000 2.200 96 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 96 Y C 2.632 178.416 175.900 -0.193 0.000 1.137 96 Y CA 1.179 59.196 58.100 -0.137 0.000 1.163 96 Y CB -0.142 38.276 38.460 -0.070 0.000 0.988 96 Y HN 0.050 nan 8.280 nan 0.000 0.518 97 R N 0.954 121.413 120.500 -0.069 0.000 2.073 97 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 97 R C 1.865 178.046 176.300 -0.198 0.000 1.134 97 R CA 1.948 57.923 56.100 -0.209 0.000 0.952 97 R CB -0.240 29.836 30.300 -0.373 0.000 0.850 97 R HN 0.430 nan 8.270 nan 0.000 0.433 98 E N 0.210 120.313 120.200 -0.163 0.000 2.085 98 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 98 E C 2.107 178.630 176.600 -0.128 0.000 0.994 98 E CA 1.402 57.727 56.400 -0.126 0.000 0.801 98 E CB -0.079 29.558 29.700 -0.104 0.000 0.743 98 E HN 0.454 nan 8.360 nan 0.000 0.453 99 Q N 0.578 120.294 119.800 -0.140 0.000 2.084 99 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 99 Q C 2.195 178.116 176.000 -0.131 0.000 0.978 99 Q CA 1.105 56.836 55.803 -0.119 0.000 0.844 99 Q CB -0.010 28.665 28.738 -0.106 0.000 0.898 99 Q HN 0.291 nan 8.270 nan 0.000 0.426 100 I N 0.492 120.948 120.570 -0.190 0.000 2.163 100 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 100 I C 2.261 178.256 176.117 -0.205 0.000 1.085 100 I CA 1.390 62.510 61.300 -0.301 0.000 1.347 100 I CB -0.245 37.418 38.000 -0.561 0.000 1.044 100 I HN 0.158 nan 8.210 nan 0.000 0.408 101 K N 0.782 121.082 120.400 -0.166 0.000 2.057 101 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 101 K C 2.200 178.758 176.600 -0.069 0.000 1.049 101 K CA 1.594 57.819 56.287 -0.104 0.000 0.931 101 K CB -0.237 32.210 32.500 -0.089 0.000 0.714 101 K HN 0.452 nan 8.250 nan 0.000 0.440 102 R N 0.501 120.958 120.500 -0.071 0.000 2.092 102 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 102 R C 2.011 178.285 176.300 -0.043 0.000 1.119 102 R CA 1.127 57.197 56.100 -0.051 0.000 0.970 102 R CB -0.747 29.521 30.300 -0.053 0.000 0.864 102 R HN -0.086 nan 8.270 nan 0.000 0.440 103 V N 1.729 121.611 119.914 -0.053 0.000 2.548 103 V HA -0.126 3.994 4.120 -0.000 0.000 0.249 103 V C 1.743 177.829 176.094 -0.014 0.000 1.055 103 V CA 1.739 64.017 62.300 -0.036 0.000 1.065 103 V CB -0.269 31.527 31.823 -0.044 0.000 0.681 103 V HN 0.395 nan 8.190 nan 0.000 0.462 104 K N -1.022 119.368 120.400 -0.016 0.000 2.358 104 K HA 0.133 4.453 4.320 -0.000 0.000 0.197 104 K C -0.054 176.551 176.600 0.008 0.000 1.025 104 K CA 0.076 56.370 56.287 0.011 0.000 1.104 104 K CB 0.344 32.859 32.500 0.026 0.000 0.855 104 K HN 0.297 nan 8.250 nan 0.000 0.531 105 D N 1.829 122.226 120.400 -0.005 0.000 2.708 105 D HA -0.141 4.499 4.640 -0.000 0.000 0.236 105 D C -0.784 175.521 176.300 0.007 0.000 1.146 105 D CA 1.110 55.110 54.000 -0.001 0.000 0.662 105 D CB -0.972 39.831 40.800 0.005 0.000 1.059 105 D HN 0.226 nan 8.370 nan 0.000 0.428 106 S N -0.538 115.163 115.700 0.002 0.000 2.536 106 S HA 0.325 4.795 4.470 -0.000 0.000 0.271 106 S C 0.018 174.621 174.600 0.004 0.000 1.134 106 S CA -0.710 57.498 58.200 0.014 0.000 0.897 106 S CB 1.749 64.968 63.200 0.031 0.000 1.094 106 S HN -0.060 nan 8.310 nan 0.000 0.473 107 D N 1.946 122.357 120.400 0.019 0.000 2.360 107 D HA 0.159 4.799 4.640 -0.000 0.000 0.210 107 D C -0.382 175.941 176.300 0.039 0.000 1.047 107 D CA 0.379 54.389 54.000 0.017 0.000 0.854 107 D CB 0.287 41.103 40.800 0.026 0.000 0.936 107 D HN 0.560 nan 8.370 nan 0.000 0.514 108 D N 0.838 121.278 120.400 0.066 0.000 2.412 108 D HA 0.191 4.831 4.640 -0.000 0.000 0.276 108 D C -1.189 175.183 176.300 0.120 0.000 1.196 108 D CA -0.351 53.726 54.000 0.129 0.000 0.905 108 D CB 0.746 41.649 40.800 0.172 0.000 1.081 108 D HN -0.322 nan 8.370 nan 0.000 0.502 109 V N 3.817 123.752 119.914 0.035 0.000 2.513 109 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 109 V C -1.967 174.070 176.094 -0.095 0.000 1.035 109 V CA -2.005 60.284 62.300 -0.019 0.000 0.889 109 V CB 1.889 33.710 31.823 -0.004 0.000 0.988 109 V HN 0.406 nan 8.190 nan 0.000 0.440 110 P HA 0.194 nan 4.420 nan 0.000 0.258 110 P C -0.538 176.777 177.300 0.024 0.000 1.187 110 P CA 0.745 63.692 63.100 -0.255 0.000 0.767 110 P CB 0.153 31.701 31.700 -0.254 0.000 0.770 111 M N 2.048 121.671 119.600 0.040 0.000 2.622 111 M HA 0.512 4.992 4.480 -0.000 0.000 0.276 111 M C -1.282 175.066 176.300 0.081 0.000 1.265 111 M CA -1.000 54.353 55.300 0.089 0.000 0.850 111 M CB 2.850 35.486 32.600 0.060 0.000 1.720 111 M HN -0.144 nan 8.290 nan 0.000 0.465 112 V N 2.132 122.093 119.914 0.078 0.000 2.733 112 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 112 V C -1.350 174.813 176.094 0.115 0.000 1.084 112 V CA -0.785 61.562 62.300 0.078 0.000 0.905 112 V CB 2.234 34.057 31.823 0.000 0.000 1.010 112 V HN 0.673 nan 8.190 nan 0.000 0.424 113 L N 6.097 127.449 121.223 0.216 0.000 2.305 113 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 113 L C -0.518 176.539 176.870 0.312 0.000 1.085 113 L CA 0.312 55.359 54.840 0.346 0.000 0.813 113 L CB 1.471 43.834 42.059 0.507 0.000 1.157 113 L HN 0.464 nan 8.230 nan 0.000 0.436 114 V N 4.674 124.737 119.914 0.248 0.000 2.483 114 V HA 0.589 4.709 4.120 -0.000 0.000 0.297 114 V C 0.434 176.435 176.094 -0.154 0.000 1.027 114 V CA -0.468 61.831 62.300 -0.003 0.000 0.855 114 V CB 1.467 33.211 31.823 -0.131 0.000 0.995 114 V HN 0.907 nan 8.190 nan 0.000 0.424 115 G N 3.015 111.629 108.800 -0.310 0.000 2.504 115 G HA2 0.403 4.363 3.960 -0.000 0.000 0.326 115 G HA3 0.403 4.363 3.960 -0.000 0.000 0.326 115 G C -0.354 174.235 174.900 -0.518 0.000 1.073 115 G CA -0.298 44.295 45.100 -0.845 0.000 1.030 115 G HN 0.614 nan 8.290 nan 0.000 0.448 116 N N 1.279 119.681 118.700 -0.497 0.000 2.447 116 N HA 0.289 5.029 4.740 -0.000 0.000 0.271 116 N C 0.731 176.121 175.510 -0.200 0.000 1.226 116 N CA -0.519 52.369 53.050 -0.270 0.000 0.980 116 N CB 0.495 38.866 38.487 -0.193 0.000 1.206 116 N HN 0.487 nan 8.380 nan 0.000 0.558 117 K N -0.781 119.541 120.400 -0.131 0.000 3.192 117 K HA -0.179 4.141 4.320 -0.000 0.000 0.278 117 K C 0.588 177.132 176.600 -0.094 0.000 1.164 117 K CA 0.779 57.011 56.287 -0.093 0.000 0.816 117 K CB -2.629 29.839 32.500 -0.053 0.000 1.256 117 K HN 0.678 nan 8.250 nan 0.000 0.497 118 C N -0.466 118.767 119.300 -0.112 0.000 2.526 118 C HA 0.007 4.467 4.460 -0.000 0.000 0.286 118 C C 1.699 176.642 174.990 -0.079 0.000 1.416 118 C CA 0.443 59.407 59.018 -0.089 0.000 1.671 118 C CB -0.719 26.963 27.740 -0.098 0.000 1.650 118 C HN 0.533 nan 8.230 nan 0.000 0.590 119 D N 0.506 120.851 120.400 -0.091 0.000 2.346 119 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 119 D C 0.724 176.984 176.300 -0.067 0.000 1.001 119 D CA 0.037 53.983 54.000 -0.090 0.000 0.871 119 D CB -0.095 40.626 40.800 -0.131 0.000 0.943 119 D HN 0.526 nan 8.370 nan 0.000 0.518 120 L N 0.761 121.952 121.223 -0.053 0.000 2.417 120 L HA 0.315 4.655 4.340 -0.000 0.000 0.268 120 L C 1.562 178.419 176.870 -0.022 0.000 1.158 120 L CA -0.390 54.431 54.840 -0.031 0.000 0.819 120 L CB 1.418 43.466 42.059 -0.017 0.000 1.112 120 L HN -0.056 nan 8.230 nan 0.000 0.458 121 A N 2.338 125.150 122.820 -0.015 0.000 1.984 121 A HA 0.190 4.510 4.320 -0.000 0.000 0.214 121 A C 1.449 179.031 177.584 -0.003 0.000 1.173 121 A CA 0.789 52.819 52.037 -0.010 0.000 0.673 121 A CB -0.153 18.841 19.000 -0.009 0.000 0.830 121 A HN 0.735 nan 8.150 nan 0.000 0.453 122 A N 0.844 123.665 122.820 0.002 0.000 3.051 122 A HA 0.349 4.669 4.320 -0.000 0.000 0.257 122 A C 0.663 178.255 177.584 0.013 0.000 1.785 122 A CA -0.386 51.656 52.037 0.009 0.000 1.420 122 A CB -0.859 18.149 19.000 0.014 0.000 1.063 122 A HN 0.472 nan 8.150 nan 0.000 0.630 123 R N 0.780 121.285 120.500 0.008 0.000 2.389 123 R HA 0.227 4.567 4.340 -0.000 0.000 0.295 123 R C 0.845 177.152 176.300 0.011 0.000 1.075 123 R CA 0.898 57.005 56.100 0.012 0.000 1.005 123 R CB 0.503 30.807 30.300 0.006 0.000 0.987 123 R HN 0.462 nan 8.270 nan 0.000 0.452 124 T N -0.292 114.274 114.554 0.019 0.000 3.003 124 T HA 0.172 4.522 4.350 -0.000 0.000 0.261 124 T C 0.069 174.757 174.700 -0.021 0.000 1.003 124 T CA -0.238 61.868 62.100 0.011 0.000 0.917 124 T CB 0.532 69.420 68.868 0.033 0.000 1.084 124 T HN 0.215 nan 8.240 nan 0.000 0.522 125 V N 3.166 123.058 119.914 -0.036 0.000 2.326 125 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 125 V C -0.348 175.662 176.094 -0.140 0.000 1.015 125 V CA -1.126 61.078 62.300 -0.160 0.000 0.823 125 V CB 1.349 33.043 31.823 -0.216 0.000 1.009 125 V HN 0.338 nan 8.190 nan 0.000 0.436 126 E N 2.023 122.129 120.200 -0.156 0.000 2.413 126 E HA 0.025 4.375 4.350 -0.000 0.000 0.263 126 E C 1.314 177.841 176.600 -0.121 0.000 1.015 126 E CA 0.198 56.535 56.400 -0.104 0.000 0.916 126 E CB 1.218 30.864 29.700 -0.091 0.000 0.947 126 E HN 0.617 nan 8.360 nan 0.000 0.440 127 S N 3.157 118.836 115.700 -0.035 0.000 2.368 127 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 127 S C 1.702 176.265 174.600 -0.062 0.000 1.030 127 S CA 1.687 59.898 58.200 0.019 0.000 0.999 127 S CB 0.057 63.320 63.200 0.105 0.000 0.844 127 S HN 0.523 nan 8.310 nan 0.000 0.459 128 R N 1.384 121.851 120.500 -0.054 0.000 2.120 128 R HA 0.023 4.363 4.340 -0.000 0.000 0.234 128 R C 2.263 178.497 176.300 -0.110 0.000 1.123 128 R CA 1.721 57.784 56.100 -0.061 0.000 0.975 128 R CB -1.103 29.174 30.300 -0.038 0.000 0.866 128 R HN 0.525 nan 8.270 nan 0.000 0.446 129 Q N 0.430 120.141 119.800 -0.149 0.000 1.990 129 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 129 Q C 2.138 178.035 176.000 -0.173 0.000 0.980 129 Q CA 1.817 57.525 55.803 -0.159 0.000 0.832 129 Q CB -0.271 28.330 28.738 -0.228 0.000 0.897 129 Q HN 0.506 nan 8.270 nan 0.000 0.427 130 A N 0.321 122.922 122.820 -0.364 0.000 1.933 130 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 130 A C 1.934 179.221 177.584 -0.495 0.000 1.175 130 A CA 1.781 53.577 52.037 -0.401 0.000 0.628 130 A CB -0.644 17.932 19.000 -0.708 0.000 0.814 130 A HN 0.462 nan 8.150 nan 0.000 0.444 131 Q N 0.114 119.624 119.800 -0.482 0.000 2.167 131 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 131 Q C 1.252 177.181 176.000 -0.118 0.000 0.970 131 Q CA 1.887 57.545 55.803 -0.241 0.000 0.855 131 Q CB -0.254 28.441 28.738 -0.072 0.000 0.911 131 Q HN 0.605 nan 8.270 nan 0.000 0.438 132 D N -0.489 119.840 120.400 -0.119 0.000 2.123 132 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 132 D C 1.747 177.963 176.300 -0.141 0.000 0.976 132 D CA 0.708 54.650 54.000 -0.096 0.000 0.831 132 D CB -0.104 40.647 40.800 -0.081 0.000 0.974 132 D HN 0.257 nan 8.370 nan 0.000 0.469 133 L N 1.331 122.457 121.223 -0.161 0.000 1.989 133 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 133 L C 2.228 178.888 176.870 -0.349 0.000 1.071 133 L CA 2.028 56.684 54.840 -0.307 0.000 0.749 133 L CB -0.919 41.013 42.059 -0.212 0.000 0.890 133 L HN -0.026 nan 8.230 nan 0.000 0.431 134 A N -0.606 122.145 122.820 -0.116 0.000 1.917 134 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 134 A C 2.544 180.149 177.584 0.035 0.000 1.182 134 A CA 2.110 54.181 52.037 0.057 0.000 0.633 134 A CB -0.746 18.347 19.000 0.155 0.000 0.819 134 A HN 0.522 nan 8.150 nan 0.000 0.448 135 R N 0.016 120.504 120.500 -0.021 0.000 2.096 135 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 135 R C 2.507 178.792 176.300 -0.024 0.000 1.127 135 R CA 1.839 57.937 56.100 -0.004 0.000 0.968 135 R CB -0.233 30.056 30.300 -0.018 0.000 0.861 135 R HN 0.711 nan 8.270 nan 0.000 0.440 136 S N -0.888 114.741 115.700 -0.119 0.000 2.428 136 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 136 S C 1.541 176.134 174.600 -0.011 0.000 1.014 136 S CA 0.531 58.658 58.200 -0.122 0.000 0.957 136 S CB -0.251 62.802 63.200 -0.244 0.000 0.784 136 S HN 0.349 nan 8.310 nan 0.000 0.499 137 Y N 2.023 122.336 120.300 0.022 0.000 2.519 137 Y HA 0.348 4.898 4.550 -0.000 0.000 0.287 137 Y C 2.172 178.101 175.900 0.048 0.000 1.128 137 Y CA -0.570 57.549 58.100 0.032 0.000 1.282 137 Y CB -0.899 37.584 38.460 0.037 0.000 1.027 137 Y HN 0.451 nan 8.280 nan 0.000 0.551 138 G N 1.077 109.990 108.800 0.187 0.000 2.147 138 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 138 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 138 G C 0.245 175.240 174.900 0.159 0.000 1.005 138 G CA 0.410 45.593 45.100 0.140 0.000 0.713 138 G HN 0.478 nan 8.290 nan 0.000 0.515 139 I N -2.670 118.016 120.570 0.194 0.000 2.750 139 I HA 0.838 5.008 4.170 -0.000 0.000 0.308 139 I C -2.464 173.761 176.117 0.181 0.000 1.016 139 I CA -3.267 58.145 61.300 0.186 0.000 1.098 139 I CB 1.852 39.973 38.000 0.201 0.000 1.279 139 I HN -0.140 nan 8.210 nan 0.000 0.454 140 P HA 0.210 nan 4.420 nan 0.000 0.277 140 P C -1.698 175.737 177.300 0.224 0.000 1.240 140 P CA 0.126 63.321 63.100 0.158 0.000 0.798 140 P CB 0.310 32.072 31.700 0.103 0.000 0.979 141 Y N 2.672 123.023 120.300 0.084 0.000 2.393 141 Y HA 0.684 5.234 4.550 0.000 0.000 0.341 141 Y C -1.126 174.810 175.900 0.060 0.000 0.988 141 Y CA -1.010 57.150 58.100 0.100 0.000 1.078 141 Y CB 1.034 39.567 38.460 0.122 0.000 1.203 141 Y HN 0.208 nan 8.280 nan 0.000 0.453 142 I N 5.731 125.933 120.570 -0.614 0.000 2.571 142 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 142 I C -1.034 174.666 176.117 -0.695 0.000 1.115 142 I CA -0.828 60.138 61.300 -0.556 0.000 1.045 142 I CB 2.188 40.031 38.000 -0.262 0.000 1.238 142 I HN 0.550 nan 8.210 nan 0.000 0.424 143 E N 4.519 124.361 120.200 -0.597 0.000 2.283 143 E HA 0.468 4.818 4.350 -0.000 0.000 0.278 143 E C -0.414 176.030 176.600 -0.260 0.000 1.027 143 E CA -0.284 55.873 56.400 -0.406 0.000 0.843 143 E CB 2.045 31.593 29.700 -0.254 0.000 1.062 143 E HN 0.678 nan 8.360 nan 0.000 0.401 144 T N -1.090 113.327 114.554 -0.229 0.000 2.887 144 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 144 T C -0.480 174.130 174.700 -0.150 0.000 1.087 144 T CA -0.934 61.061 62.100 -0.174 0.000 1.009 144 T CB 1.877 70.644 68.868 -0.168 0.000 1.203 144 T HN 0.223 nan 8.240 nan 0.000 0.518 145 S N -0.673 114.949 115.700 -0.130 0.000 2.750 145 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 145 S C 0.893 175.415 174.600 -0.130 0.000 1.165 145 S CA -0.139 57.978 58.200 -0.138 0.000 1.047 145 S CB 0.705 63.813 63.200 -0.152 0.000 1.056 145 S HN 1.161 nan 8.310 nan 0.000 0.481 146 A N 4.751 127.516 122.820 -0.092 0.000 2.014 146 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 146 A C 1.945 179.436 177.584 -0.156 0.000 1.163 146 A CA 1.334 53.366 52.037 -0.007 0.000 0.652 146 A CB -0.324 18.771 19.000 0.159 0.000 0.808 146 A HN 0.795 nan 8.150 nan 0.000 0.449 147 K N -0.223 119.839 120.400 -0.563 0.000 2.001 147 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 147 K C 1.969 178.273 176.600 -0.494 0.000 1.048 147 K CA 1.913 57.534 56.287 -1.110 0.000 0.932 147 K CB -0.205 31.631 32.500 -1.107 0.000 0.715 147 K HN 0.560 nan 8.250 nan 0.000 0.437 148 T N -2.678 111.693 114.554 -0.304 0.000 3.044 148 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 148 T C 0.895 175.519 174.700 -0.126 0.000 1.081 148 T CA 0.282 62.272 62.100 -0.183 0.000 1.040 148 T CB 0.147 68.926 68.868 -0.148 0.000 0.962 148 T HN 0.449 nan 8.240 nan 0.000 0.506 149 R N 0.086 120.512 120.500 -0.124 0.000 3.804 149 R HA -0.162 4.178 4.340 -0.000 0.000 0.459 149 R C 0.037 176.286 176.300 -0.084 0.000 1.009 149 R CA 0.717 56.767 56.100 -0.084 0.000 1.210 149 R CB -1.886 28.376 30.300 -0.063 0.000 1.860 149 R HN 0.715 nan 8.270 nan 0.000 0.526 150 Q N 0.124 119.868 119.800 -0.095 0.000 2.300 150 Q HA 0.195 4.535 4.340 -0.000 0.000 0.280 150 Q C 1.185 177.125 176.000 -0.099 0.000 1.033 150 Q CA 1.589 57.338 55.803 -0.090 0.000 0.903 150 Q CB 0.484 29.166 28.738 -0.093 0.000 1.195 150 Q HN 0.455 nan 8.270 nan 0.000 0.386 151 G N 2.630 111.373 108.800 -0.095 0.000 2.228 151 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.270 151 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.270 151 G C 0.760 175.596 174.900 -0.108 0.000 0.976 151 G CA 0.562 45.597 45.100 -0.108 0.000 0.636 151 G HN 0.571 nan 8.290 nan 0.000 0.542 152 V N 0.499 120.361 119.914 -0.086 0.000 2.220 152 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 152 V C 2.595 178.668 176.094 -0.036 0.000 1.056 152 V CA 3.024 65.303 62.300 -0.035 0.000 1.016 152 V CB -0.626 31.181 31.823 -0.027 0.000 0.639 152 V HN 0.649 nan 8.190 nan 0.000 0.446 153 E N -0.614 119.479 120.200 -0.178 0.000 2.110 153 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 153 E C 2.057 178.390 176.600 -0.444 0.000 0.988 153 E CA 1.136 57.249 56.400 -0.478 0.000 0.804 153 E CB -0.244 29.142 29.700 -0.524 0.000 0.745 153 E HN 0.577 nan 8.360 nan 0.000 0.458 154 D N 0.654 120.934 120.400 -0.200 0.000 2.106 154 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 154 D C 1.926 178.176 176.300 -0.084 0.000 0.997 154 D CA 1.590 55.531 54.000 -0.098 0.000 0.834 154 D CB -0.103 40.648 40.800 -0.081 0.000 0.956 154 D HN 0.134 nan 8.370 nan 0.000 0.448 155 A N -0.236 122.508 122.820 -0.127 0.000 1.851 155 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 155 A C 2.357 179.835 177.584 -0.177 0.000 1.195 155 A CA 1.406 53.334 52.037 -0.182 0.000 0.622 155 A CB -1.281 17.545 19.000 -0.290 0.000 0.831 155 A HN 0.280 nan 8.150 nan 0.000 0.444 156 F N -1.402 118.461 119.950 -0.145 0.000 2.126 156 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 156 F C 2.340 178.174 175.800 0.057 0.000 1.096 156 F CA 1.610 59.558 58.000 -0.085 0.000 1.255 156 F CB -0.615 38.301 39.000 -0.140 0.000 0.997 156 F HN 0.276 nan 8.300 nan 0.000 0.479 157 Y N -0.068 120.290 120.300 0.097 0.000 2.293 157 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 157 Y C 2.649 178.529 175.900 -0.033 0.000 1.137 157 Y CA 1.044 59.148 58.100 0.006 0.000 1.202 157 Y CB -1.855 36.606 38.460 0.003 0.000 0.990 157 Y HN 0.016 nan 8.280 nan 0.000 0.537 158 T N 0.781 115.414 114.554 0.132 0.000 2.737 158 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 158 T C 2.092 176.810 174.700 0.030 0.000 1.038 158 T CA 1.215 63.350 62.100 0.059 0.000 1.144 158 T CB -0.682 68.203 68.868 0.028 0.000 0.866 158 T HN 0.163 nan 8.240 nan 0.000 0.434 159 L N 1.514 122.742 121.223 0.009 0.000 1.989 159 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 159 L C 2.482 179.328 176.870 -0.040 0.000 1.071 159 L CA 1.599 56.430 54.840 -0.015 0.000 0.749 159 L CB -0.974 41.058 42.059 -0.044 0.000 0.890 159 L HN 0.074 nan 8.230 nan 0.000 0.431 160 V N 0.025 119.894 119.914 -0.074 0.000 2.324 160 V HA -0.352 3.768 4.120 -0.000 0.000 0.250 160 V C 2.749 178.699 176.094 -0.240 0.000 1.060 160 V CA 2.347 64.473 62.300 -0.290 0.000 1.042 160 V CB -0.667 30.930 31.823 -0.376 0.000 0.650 160 V HN 0.494 nan 8.190 nan 0.000 0.450 161 R N -0.659 119.782 120.500 -0.098 0.000 2.148 161 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 161 R C 2.266 178.585 176.300 0.031 0.000 1.088 161 R CA 0.848 56.926 56.100 -0.035 0.000 0.985 161 R CB -0.199 30.100 30.300 -0.002 0.000 0.880 161 R HN 0.499 nan 8.270 nan 0.000 0.451 162 E N 0.842 121.070 120.200 0.047 0.000 2.106 162 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 162 E C 1.991 178.692 176.600 0.169 0.000 0.984 162 E CA 0.982 57.459 56.400 0.128 0.000 0.806 162 E CB -0.002 29.754 29.700 0.093 0.000 0.750 162 E HN 0.383 nan 8.360 nan 0.000 0.458 163 I N 0.547 121.157 120.570 0.066 0.000 2.315 163 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 163 I C 2.494 178.718 176.117 0.178 0.000 1.117 163 I CA 0.895 62.255 61.300 0.101 0.000 1.404 163 I CB -0.161 37.908 38.000 0.115 0.000 1.071 163 I HN -0.017 nan 8.210 nan 0.000 0.419 164 R N 0.385 120.971 120.500 0.144 0.000 2.096 164 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 164 R C 2.303 178.684 176.300 0.135 0.000 1.127 164 R CA 1.375 57.568 56.100 0.155 0.000 0.968 164 R CB -0.262 30.098 30.300 0.101 0.000 0.861 164 R HN 0.475 nan 8.270 nan 0.000 0.440 165 Q N -0.751 119.132 119.800 0.140 0.000 2.083 165 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 165 Q C 0.596 176.653 176.000 0.094 0.000 0.969 165 Q CA 0.798 56.662 55.803 0.101 0.000 0.838 165 Q CB 0.041 28.824 28.738 0.074 0.000 0.900 165 Q HN 0.489 nan 8.270 nan 0.000 0.436 166 H N 0.000 119.104 119.070 0.058 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.082 56.048 0.057 0.000 1.023 166 H CB 0.000 29.802 29.762 0.067 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496