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 2vm2_1_B DATA FIRST_RESID 6 DATA SEQUENCE GAVIACHTKQ EFDTHMANGK DTGKLVIIDF TASWCGPCRV IAPVFAEYAK DATA SEQUENCE KFPGAIFLKV DVDELKDVAE AYNVEAMPTF LFIKDXEKVD SVVGGRKDDI DATA SEQUENCE HTKIVALMG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.833 174.900 -0.111 0.000 0.946 6 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 7 A N -0.108 122.663 122.820 -0.081 0.000 2.380 7 A HA 0.878 5.198 4.320 -0.000 0.000 0.315 7 A C -0.216 177.320 177.584 -0.080 0.000 1.101 7 A CA -0.656 51.327 52.037 -0.090 0.000 0.771 7 A CB 1.898 20.869 19.000 -0.049 0.000 1.287 7 A HN 0.766 nan 8.150 nan 0.000 0.436 8 V N 2.079 121.948 119.914 -0.076 0.000 2.508 8 V HA 0.188 4.308 4.120 -0.000 0.000 0.281 8 V C -0.098 176.001 176.094 0.007 0.000 1.041 8 V CA 0.334 62.639 62.300 0.009 0.000 1.016 8 V CB 0.584 32.459 31.823 0.087 0.000 0.984 8 V HN 0.594 nan 8.190 nan 0.000 0.478 9 I N 4.551 125.112 120.570 -0.016 0.000 2.307 9 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 9 I C 0.701 176.762 176.117 -0.093 0.000 1.021 9 I CA -0.235 61.002 61.300 -0.104 0.000 1.224 9 I CB 1.329 39.141 38.000 -0.314 0.000 1.376 9 I HN 0.674 nan 8.210 nan 0.000 0.470 10 A N 6.223 128.990 122.820 -0.089 0.000 2.396 10 A HA 0.285 4.605 4.320 -0.000 0.000 0.279 10 A C -0.175 177.235 177.584 -0.290 0.000 1.165 10 A CA -0.225 51.678 52.037 -0.223 0.000 0.824 10 A CB -0.207 18.655 19.000 -0.230 0.000 1.100 10 A HN 0.827 nan 8.150 nan 0.000 0.516 11 C N 4.055 123.201 119.300 -0.257 0.000 2.200 11 C HA 0.350 4.810 4.460 -0.000 0.000 0.328 11 C C 1.256 176.135 174.990 -0.184 0.000 1.148 11 C CA -0.535 58.429 59.018 -0.090 0.000 1.624 11 C CB -1.351 26.465 27.740 0.126 0.000 2.167 11 C HN 0.955 nan 8.230 nan 0.000 0.484 12 H N 0.884 119.997 119.070 0.071 0.000 2.544 12 H HA 0.048 4.604 4.556 0.000 0.000 0.269 12 H C 1.271 176.630 175.328 0.052 0.000 0.970 12 H CA 0.898 56.974 56.048 0.046 0.000 1.219 12 H CB 0.428 30.213 29.762 0.038 0.000 1.421 12 H HN 0.672 nan 8.280 nan 0.000 0.555 13 T N -2.544 112.108 114.554 0.164 0.000 2.907 13 T HA 0.250 4.600 4.350 -0.000 0.000 0.292 13 T C 1.146 175.930 174.700 0.140 0.000 1.043 13 T CA -0.981 61.197 62.100 0.129 0.000 1.003 13 T CB 3.187 72.124 68.868 0.115 0.000 1.084 13 T HN -0.217 nan 8.240 nan 0.000 0.483 14 K N 0.457 120.930 120.400 0.122 0.000 2.063 14 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 14 K C 2.098 178.822 176.600 0.207 0.000 1.048 14 K CA 1.804 58.187 56.287 0.160 0.000 0.928 14 K CB -0.395 32.172 32.500 0.111 0.000 0.713 14 K HN 0.889 nan 8.250 nan 0.000 0.442 15 Q N 0.866 120.748 119.800 0.137 0.000 2.030 15 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 15 Q C 1.702 177.760 176.000 0.098 0.000 0.986 15 Q CA 1.804 57.667 55.803 0.100 0.000 0.843 15 Q CB -0.089 28.689 28.738 0.066 0.000 0.904 15 Q HN 0.361 nan 8.270 nan 0.000 0.420 16 E N -0.144 120.129 120.200 0.122 0.000 2.049 16 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 16 E C 1.785 178.503 176.600 0.198 0.000 1.007 16 E CA 1.548 58.032 56.400 0.140 0.000 0.809 16 E CB -0.368 29.444 29.700 0.185 0.000 0.749 16 E HN 0.387 nan 8.360 nan 0.000 0.450 17 F N 2.350 122.350 119.950 0.084 0.000 2.065 17 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 17 F C 1.798 177.641 175.800 0.073 0.000 1.112 17 F CA 2.007 60.051 58.000 0.074 0.000 1.212 17 F CB -0.233 38.796 39.000 0.048 0.000 0.975 17 F HN -0.066 nan 8.300 nan 0.000 0.476 18 D N -0.499 119.937 120.400 0.061 0.000 2.144 18 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 18 D C 2.324 178.553 176.300 -0.117 0.000 0.984 18 D CA 1.908 55.875 54.000 -0.054 0.000 0.834 18 D CB -0.778 40.068 40.800 0.076 0.000 0.955 18 D HN 0.324 nan 8.370 nan 0.000 0.465 19 T N 0.285 114.775 114.554 -0.106 0.000 2.708 19 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 19 T C 1.703 176.257 174.700 -0.243 0.000 1.037 19 T CA 1.051 63.040 62.100 -0.185 0.000 1.146 19 T CB -0.241 68.488 68.868 -0.233 0.000 0.865 19 T HN 0.307 nan 8.240 nan 0.000 0.435 20 H N 0.340 119.338 119.070 -0.120 0.000 2.395 20 H HA 0.125 4.681 4.556 -0.000 0.000 0.299 20 H C 2.427 177.638 175.328 -0.195 0.000 1.070 20 H CA 0.971 56.940 56.048 -0.133 0.000 1.356 20 H CB -0.245 29.449 29.762 -0.113 0.000 1.401 20 H HN 0.259 nan 8.280 nan 0.000 0.524 21 M N 0.317 119.780 119.600 -0.229 0.000 2.080 21 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 21 M C 2.639 178.856 176.300 -0.138 0.000 1.068 21 M CA 1.225 56.362 55.300 -0.272 0.000 1.109 21 M CB -0.948 31.362 32.600 -0.484 0.000 1.342 21 M HN 0.213 nan 8.290 nan 0.000 0.405 22 A N 0.451 123.200 122.820 -0.118 0.000 1.902 22 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 22 A C 2.038 179.589 177.584 -0.054 0.000 1.181 22 A CA 1.986 53.981 52.037 -0.070 0.000 0.623 22 A CB -1.163 17.800 19.000 -0.063 0.000 0.818 22 A HN 0.655 nan 8.150 nan 0.000 0.443 23 N N -0.102 118.563 118.700 -0.058 0.000 2.069 23 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 23 N C 1.935 177.436 175.510 -0.015 0.000 1.031 23 N CA 1.698 54.730 53.050 -0.030 0.000 0.852 23 N CB -0.382 38.098 38.487 -0.013 0.000 1.018 23 N HN 0.389 nan 8.380 nan 0.000 0.423 24 G N 1.328 110.114 108.800 -0.022 0.000 2.421 24 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 24 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 24 G C 1.601 176.486 174.900 -0.025 0.000 1.171 24 G CA 0.920 46.004 45.100 -0.026 0.000 0.775 24 G HN 0.395 nan 8.290 nan 0.000 0.543 25 K N 0.202 120.584 120.400 -0.030 0.000 2.057 25 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 25 K C 1.867 178.459 176.600 -0.013 0.000 1.049 25 K CA 1.642 57.918 56.287 -0.019 0.000 0.931 25 K CB -0.131 32.358 32.500 -0.018 0.000 0.714 25 K HN 0.116 nan 8.250 nan 0.000 0.440 26 D N -0.262 120.129 120.400 -0.015 0.000 2.269 26 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 26 D C 1.441 177.737 176.300 -0.007 0.000 0.963 26 D CA 1.504 55.498 54.000 -0.011 0.000 0.864 26 D CB 0.167 40.958 40.800 -0.014 0.000 0.936 26 D HN 0.474 nan 8.370 nan 0.000 0.505 27 T N -3.986 110.565 114.554 -0.006 0.000 3.092 27 T HA 0.375 4.725 4.350 -0.000 0.000 0.258 27 T C 1.485 176.185 174.700 -0.001 0.000 1.031 27 T CA 0.318 62.417 62.100 -0.001 0.000 0.925 27 T CB 0.571 69.442 68.868 0.005 0.000 1.036 27 T HN 0.112 nan 8.240 nan 0.000 0.544 28 G N 1.827 110.625 108.800 -0.004 0.000 2.249 28 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 28 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 28 G C -0.148 174.747 174.900 -0.007 0.000 1.036 28 G CA 0.185 45.282 45.100 -0.005 0.000 0.824 28 G HN 0.656 nan 8.290 nan 0.000 0.504 29 K N -0.744 119.650 120.400 -0.011 0.000 2.110 29 K HA 0.579 4.899 4.320 -0.000 0.000 0.263 29 K C 0.347 176.925 176.600 -0.037 0.000 0.975 29 K CA -1.073 55.203 56.287 -0.017 0.000 0.895 29 K CB 1.653 34.147 32.500 -0.010 0.000 1.060 29 K HN 0.160 nan 8.250 nan 0.000 0.448 30 L N 2.921 124.112 121.223 -0.054 0.000 2.410 30 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 30 L C -0.959 175.828 176.870 -0.139 0.000 1.152 30 L CA 0.137 54.928 54.840 -0.081 0.000 0.855 30 L CB 0.851 42.850 42.059 -0.100 0.000 1.129 30 L HN 0.251 nan 8.230 nan 0.000 0.463 31 V N 6.632 126.464 119.914 -0.137 0.000 2.459 31 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 31 V C -0.169 175.770 176.094 -0.259 0.000 1.029 31 V CA -0.436 61.746 62.300 -0.196 0.000 0.874 31 V CB 1.571 33.307 31.823 -0.144 0.000 0.985 31 V HN 0.619 nan 8.190 nan 0.000 0.438 32 I N 5.572 125.908 120.570 -0.390 0.000 2.436 32 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 32 I C -0.392 175.628 176.117 -0.160 0.000 1.010 32 I CA -0.074 60.979 61.300 -0.411 0.000 1.098 32 I CB 1.663 39.308 38.000 -0.591 0.000 1.266 32 I HN 0.391 nan 8.210 nan 0.000 0.434 33 I N 4.717 125.150 120.570 -0.227 0.000 2.354 33 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 33 I C -0.575 175.279 176.117 -0.437 0.000 0.989 33 I CA -0.517 60.594 61.300 -0.314 0.000 1.188 33 I CB 1.421 39.114 38.000 -0.512 0.000 1.342 33 I HN 0.485 nan 8.210 nan 0.000 0.457 34 D N 6.915 126.974 120.400 -0.569 0.000 2.373 34 D HA 0.281 4.921 4.640 -0.000 0.000 0.227 34 D C -1.031 174.804 176.300 -0.776 0.000 1.091 34 D CA -0.300 53.172 54.000 -0.881 0.000 0.840 34 D CB 0.540 40.527 40.800 -1.356 0.000 1.060 34 D HN 0.102 nan 8.370 nan 0.000 0.502 35 F N 2.580 122.178 119.950 -0.586 0.000 2.421 35 F HA 0.319 4.846 4.527 -0.000 0.000 0.358 35 F C 1.231 176.768 175.800 -0.437 0.000 1.115 35 F CA -0.153 57.596 58.000 -0.420 0.000 1.160 35 F CB 1.633 40.435 39.000 -0.329 0.000 1.123 35 F HN 0.134 nan 8.300 nan 0.000 0.508 36 T N 2.109 116.535 114.554 -0.213 0.000 2.858 36 T HA 0.927 5.277 4.350 -0.000 0.000 0.285 36 T C -1.321 173.160 174.700 -0.365 0.000 1.052 36 T CA -0.552 61.368 62.100 -0.299 0.000 1.009 36 T CB 1.502 70.202 68.868 -0.280 0.000 1.241 36 T HN 0.759 nan 8.240 nan 0.000 0.542 37 A N 0.373 122.855 122.820 -0.563 0.000 2.612 37 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 37 A C 0.859 178.004 177.584 -0.732 0.000 1.075 37 A CA -0.235 51.308 52.037 -0.823 0.000 0.680 37 A CB 0.787 18.725 19.000 -1.769 0.000 1.279 37 A HN 0.684 nan 8.150 nan 0.000 0.411 38 S N 0.323 115.697 115.700 -0.544 0.000 2.399 38 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 38 S C 1.243 175.734 174.600 -0.183 0.000 1.022 38 S CA 1.883 59.931 58.200 -0.252 0.000 0.983 38 S CB -0.303 62.856 63.200 -0.068 0.000 0.803 38 S HN 0.860 nan 8.310 nan 0.000 0.480 39 W N -0.295 121.004 121.300 -0.000 0.000 3.290 39 W HA 0.435 5.095 4.660 -0.000 0.000 0.287 39 W C 0.363 176.881 176.519 -0.003 0.000 1.288 39 W CA -0.770 56.574 57.345 -0.001 0.000 1.725 39 W CB -1.002 28.456 29.460 -0.003 0.000 1.103 39 W HN 0.184 nan 8.180 nan 0.000 0.670 40 C N 3.804 122.964 119.300 -0.234 0.000 2.168 40 C HA 0.568 5.028 4.460 -0.000 0.000 0.333 40 C C 2.118 177.080 174.990 -0.048 0.000 1.106 40 C CA 0.426 59.373 59.018 -0.119 0.000 1.574 40 C CB -0.493 26.967 27.740 -0.466 0.000 2.055 40 C HN 0.478 nan 8.230 nan 0.000 0.473 41 G N 6.269 115.097 108.800 0.047 0.000 2.459 41 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 41 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 41 G C -0.593 174.320 174.900 0.020 0.000 1.183 41 G CA 1.067 46.187 45.100 0.034 0.000 0.776 41 G HN 0.611 nan 8.290 nan 0.000 0.552 42 P HA -0.025 nan 4.420 nan 0.000 0.218 42 P C 1.834 179.147 177.300 0.023 0.000 1.148 42 P CA 0.939 64.062 63.100 0.038 0.000 0.822 42 P CB -0.094 31.639 31.700 0.054 0.000 0.784 43 C N -0.816 118.465 119.300 -0.030 0.000 2.432 43 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 43 C C 2.608 177.573 174.990 -0.041 0.000 1.249 43 C CA 0.691 59.665 59.018 -0.073 0.000 1.725 43 C CB -1.520 26.106 27.740 -0.189 0.000 2.028 43 C HN 0.269 nan 8.230 nan 0.000 0.477 44 R N 0.592 121.065 120.500 -0.045 0.000 2.096 44 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 44 R C 2.071 178.374 176.300 0.005 0.000 1.127 44 R CA 1.236 57.322 56.100 -0.023 0.000 0.968 44 R CB -0.585 29.700 30.300 -0.026 0.000 0.861 44 R HN 0.424 nan 8.270 nan 0.000 0.440 45 V N 1.383 121.307 119.914 0.017 0.000 2.332 45 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 45 V C 2.151 178.268 176.094 0.038 0.000 1.055 45 V CA 1.744 64.060 62.300 0.027 0.000 1.038 45 V CB -0.308 31.535 31.823 0.034 0.000 0.651 45 V HN 0.326 nan 8.190 nan 0.000 0.450 46 I N -0.443 120.166 120.570 0.067 0.000 3.419 46 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 46 I C 2.357 178.545 176.117 0.118 0.000 1.268 46 I CA 0.799 62.161 61.300 0.103 0.000 1.414 46 I CB -0.172 37.944 38.000 0.193 0.000 1.074 46 I HN 0.242 nan 8.210 nan 0.000 0.457 47 A N 2.250 125.124 122.820 0.090 0.000 1.884 47 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 47 A C -0.095 177.548 177.584 0.099 0.000 1.197 47 A CA 2.093 54.196 52.037 0.110 0.000 0.637 47 A CB -2.156 16.875 19.000 0.051 0.000 0.827 47 A HN 0.347 nan 8.150 nan 0.000 0.450 48 P HA -0.110 nan 4.420 nan 0.000 0.216 48 P C 1.570 178.820 177.300 -0.083 0.000 1.150 48 P CA 1.358 64.444 63.100 -0.022 0.000 0.843 48 P CB -0.147 31.535 31.700 -0.032 0.000 0.787 49 V N -1.359 118.492 119.914 -0.104 0.000 2.358 49 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 49 V C 2.152 177.989 176.094 -0.427 0.000 1.047 49 V CA 1.457 63.573 62.300 -0.308 0.000 1.035 49 V CB -1.223 30.441 31.823 -0.264 0.000 0.658 49 V HN 0.003 nan 8.190 nan 0.000 0.452 50 F N 1.542 121.356 119.950 -0.226 0.000 2.134 50 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 50 F C 2.280 178.018 175.800 -0.102 0.000 1.097 50 F CA 1.282 59.259 58.000 -0.038 0.000 1.264 50 F CB -0.526 38.575 39.000 0.169 0.000 1.001 50 F HN 0.084 nan 8.300 nan 0.000 0.479 51 A N -0.401 122.369 122.820 -0.084 0.000 1.933 51 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 51 A C 2.134 179.549 177.584 -0.283 0.000 1.175 51 A CA 1.725 53.645 52.037 -0.195 0.000 0.628 51 A CB -0.909 18.046 19.000 -0.075 0.000 0.814 51 A HN 0.523 nan 8.150 nan 0.000 0.444 52 E N -0.959 119.079 120.200 -0.271 0.000 2.077 52 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 52 E C 1.688 178.166 176.600 -0.204 0.000 0.989 52 E CA 1.432 57.682 56.400 -0.250 0.000 0.800 52 E CB -0.389 29.151 29.700 -0.266 0.000 0.746 52 E HN 0.782 nan 8.360 nan 0.000 0.452 53 Y N -0.159 120.015 120.300 -0.210 0.000 2.207 53 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 53 Y C 2.398 177.921 175.900 -0.629 0.000 1.156 53 Y CA 0.168 58.181 58.100 -0.146 0.000 1.182 53 Y CB -0.169 38.332 38.460 0.067 0.000 0.979 53 Y HN 0.214 nan 8.280 nan 0.000 0.521 54 A N 0.664 122.844 122.820 -1.067 0.000 1.933 54 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 54 A C 2.093 179.362 177.584 -0.524 0.000 1.175 54 A CA 1.722 52.929 52.037 -1.383 0.000 0.628 54 A CB -0.396 18.000 19.000 -1.005 0.000 0.814 54 A HN 0.392 nan 8.150 nan 0.000 0.444 55 K N -0.314 119.884 120.400 -0.335 0.000 2.167 55 K HA -0.042 4.277 4.320 -0.000 0.000 0.203 55 K C 1.876 178.372 176.600 -0.174 0.000 1.052 55 K CA 1.224 57.394 56.287 -0.195 0.000 0.956 55 K CB -0.115 32.290 32.500 -0.159 0.000 0.735 55 K HN 0.396 nan 8.250 nan 0.000 0.451 56 K N 0.076 120.351 120.400 -0.208 0.000 2.211 56 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 56 K C 0.234 176.522 176.600 -0.519 0.000 1.050 56 K CA 0.906 56.967 56.287 -0.377 0.000 0.945 56 K CB 0.147 32.366 32.500 -0.469 0.000 0.732 56 K HN 0.028 nan 8.250 nan 0.000 0.451 57 F N 0.705 120.657 119.950 0.003 0.000 2.523 57 F HA 0.211 4.738 4.527 0.000 0.000 0.322 57 F C -1.849 174.022 175.800 0.119 0.000 1.361 57 F CA -1.961 56.100 58.000 0.101 0.000 1.151 57 F CB 1.367 40.520 39.000 0.256 0.000 1.391 57 F HN -0.104 nan 8.300 nan 0.000 0.566 58 P HA -0.093 nan 4.420 nan 0.000 0.225 58 P C 1.567 178.951 177.300 0.140 0.000 1.148 58 P CA 1.009 64.174 63.100 0.107 0.000 0.779 58 P CB 0.261 31.982 31.700 0.035 0.000 0.780 59 G N -0.602 108.297 108.800 0.164 0.000 2.848 59 G HA2 0.245 4.205 3.960 -0.000 0.000 0.208 59 G HA3 0.245 4.205 3.960 -0.000 0.000 0.208 59 G C 0.586 175.558 174.900 0.120 0.000 1.152 59 G CA 0.367 45.542 45.100 0.124 0.000 0.789 59 G HN 0.511 nan 8.290 nan 0.000 0.531 60 A N -0.237 122.697 122.820 0.191 0.000 2.356 60 A HA 0.767 5.087 4.320 -0.000 0.000 0.323 60 A C -0.750 176.911 177.584 0.128 0.000 1.119 60 A CA -0.732 51.357 52.037 0.087 0.000 0.790 60 A CB 1.279 20.263 19.000 -0.027 0.000 1.273 60 A HN 0.119 nan 8.150 nan 0.000 0.452 61 I N 1.391 121.931 120.570 -0.051 0.000 2.315 61 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 61 I C -1.274 174.758 176.117 -0.141 0.000 1.006 61 I CA -0.010 61.287 61.300 -0.005 0.000 1.265 61 I CB 0.805 38.781 38.000 -0.041 0.000 1.387 61 I HN 0.459 nan 8.210 nan 0.000 0.475 62 F N 7.018 126.913 119.950 -0.092 0.000 2.388 62 F HA 0.506 5.033 4.527 0.001 0.000 0.358 62 F C -0.096 175.706 175.800 0.003 0.000 1.122 62 F CA -0.500 57.453 58.000 -0.078 0.000 1.056 62 F CB 0.902 39.703 39.000 -0.333 0.000 1.155 62 F HN 0.131 nan 8.300 nan 0.000 0.461 63 L N 3.495 124.828 121.223 0.184 0.000 2.334 63 L HA 0.575 4.915 4.340 -0.000 0.000 0.276 63 L C -0.349 176.557 176.870 0.060 0.000 1.014 63 L CA -1.011 53.867 54.840 0.062 0.000 0.815 63 L CB 2.222 44.266 42.059 -0.025 0.000 1.268 63 L HN 0.479 nan 8.230 nan 0.000 0.428 64 K N 2.113 122.493 120.400 -0.034 0.000 2.413 64 K HA 0.626 4.946 4.320 -0.000 0.000 0.257 64 K C -1.673 174.777 176.600 -0.251 0.000 0.946 64 K CA -0.491 55.707 56.287 -0.148 0.000 0.823 64 K CB 1.952 34.417 32.500 -0.058 0.000 1.109 64 K HN 0.370 nan 8.250 nan 0.000 0.427 65 V N 3.961 123.644 119.914 -0.385 0.000 2.444 65 V HA 0.154 4.273 4.120 -0.000 0.000 0.294 65 V C -0.557 175.416 176.094 -0.202 0.000 1.022 65 V CA -0.921 61.176 62.300 -0.338 0.000 0.850 65 V CB 1.583 33.091 31.823 -0.526 0.000 0.992 65 V HN 0.819 nan 8.190 nan 0.000 0.426 66 D N 3.608 123.935 120.400 -0.121 0.000 2.317 66 D HA 0.112 4.752 4.640 -0.000 0.000 0.252 66 D C 1.158 177.462 176.300 0.007 0.000 1.174 66 D CA -0.188 53.772 54.000 -0.068 0.000 0.866 66 D CB 2.178 42.960 40.800 -0.031 0.000 1.127 66 D HN 0.435 nan 8.370 nan 0.000 0.467 67 V N 1.724 121.657 119.914 0.032 0.000 2.626 67 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 67 V C 1.298 177.453 176.094 0.101 0.000 1.067 67 V CA 1.253 63.608 62.300 0.092 0.000 1.081 67 V CB -0.187 31.695 31.823 0.099 0.000 0.686 67 V HN 0.401 nan 8.190 nan 0.000 0.468 68 D N 0.331 120.802 120.400 0.118 0.000 2.162 68 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 68 D C 2.108 178.459 176.300 0.085 0.000 0.967 68 D CA 1.573 55.653 54.000 0.134 0.000 0.840 68 D CB 0.157 41.072 40.800 0.193 0.000 0.972 68 D HN 0.707 nan 8.370 nan 0.000 0.482 69 E N 0.186 120.427 120.200 0.069 0.000 2.072 69 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 69 E C 0.488 177.117 176.600 0.049 0.000 0.982 69 E CA 0.537 56.975 56.400 0.064 0.000 0.803 69 E CB 0.245 29.995 29.700 0.083 0.000 0.755 69 E HN 0.141 nan 8.360 nan 0.000 0.453 70 L N 1.569 122.813 121.223 0.034 0.000 2.599 70 L HA 0.284 4.624 4.340 -0.000 0.000 0.241 70 L C 0.704 177.585 176.870 0.018 0.000 1.207 70 L CA -0.328 54.520 54.840 0.013 0.000 0.987 70 L CB 1.007 43.045 42.059 -0.035 0.000 1.318 70 L HN -0.035 nan 8.230 nan 0.000 0.458 71 K N 0.542 120.956 120.400 0.024 0.000 2.147 71 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 71 K C 1.587 178.187 176.600 0.000 0.000 1.049 71 K CA 1.598 57.896 56.287 0.018 0.000 0.936 71 K CB 0.113 32.625 32.500 0.021 0.000 0.722 71 K HN 0.613 nan 8.250 nan 0.000 0.446 72 D N 0.730 121.131 120.400 0.000 0.000 2.117 72 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 72 D C 1.885 178.180 176.300 -0.010 0.000 0.982 72 D CA 0.970 54.966 54.000 -0.006 0.000 0.828 72 D CB -0.564 40.239 40.800 0.003 0.000 0.967 72 D HN -0.015 nan 8.370 nan 0.000 0.464 73 V N 1.718 121.623 119.914 -0.014 0.000 2.307 73 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 73 V C 2.972 179.126 176.094 0.100 0.000 1.045 73 V CA 1.866 64.168 62.300 0.002 0.000 1.024 73 V CB -1.040 30.639 31.823 -0.239 0.000 0.651 73 V HN 0.373 nan 8.190 nan 0.000 0.449 74 A N 0.256 123.089 122.820 0.022 0.000 1.892 74 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 74 A C 2.206 179.699 177.584 -0.151 0.000 1.188 74 A CA 2.419 54.355 52.037 -0.169 0.000 0.631 74 A CB -0.621 18.312 19.000 -0.111 0.000 0.822 74 A HN 0.598 nan 8.150 nan 0.000 0.447 75 E N 0.321 120.474 120.200 -0.078 0.000 2.051 75 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 75 E C 1.984 178.529 176.600 -0.092 0.000 0.991 75 E CA 1.846 58.201 56.400 -0.075 0.000 0.799 75 E CB -0.621 29.049 29.700 -0.050 0.000 0.748 75 E HN 0.467 nan 8.360 nan 0.000 0.449 76 A N -0.646 122.115 122.820 -0.098 0.000 1.978 76 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 76 A C 1.691 179.065 177.584 -0.349 0.000 1.170 76 A CA 1.614 53.528 52.037 -0.205 0.000 0.636 76 A CB -0.811 18.058 19.000 -0.218 0.000 0.810 76 A HN 0.483 nan 8.150 nan 0.000 0.448 77 Y N -0.361 119.879 120.300 -0.100 0.000 2.468 77 Y HA 0.120 4.670 4.550 -0.000 0.000 0.268 77 Y C 0.416 176.212 175.900 -0.173 0.000 1.177 77 Y CA -0.022 58.008 58.100 -0.117 0.000 1.265 77 Y CB 0.184 38.566 38.460 -0.130 0.000 1.103 77 Y HN 0.388 nan 8.280 nan 0.000 0.522 78 N N -0.424 118.228 118.700 -0.080 0.000 2.727 78 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 78 N C -0.809 174.631 175.510 -0.117 0.000 1.048 78 N CA 0.599 53.600 53.050 -0.081 0.000 0.714 78 N CB -1.698 36.762 38.487 -0.045 0.000 0.959 78 N HN 0.024 nan 8.380 nan 0.000 0.544 79 V N 0.676 120.459 119.914 -0.218 0.000 2.446 79 V HA -0.003 4.117 4.120 -0.000 0.000 0.276 79 V C 1.432 177.442 176.094 -0.139 0.000 1.030 79 V CA 0.703 62.838 62.300 -0.275 0.000 1.033 79 V CB 0.814 32.311 31.823 -0.545 0.000 0.993 79 V HN 0.264 nan 8.190 nan 0.000 0.477 80 E N 2.974 123.122 120.200 -0.086 0.000 2.641 80 E HA 0.491 4.841 4.350 -0.000 0.000 0.224 80 E C 0.214 176.806 176.600 -0.013 0.000 0.951 80 E CA 0.154 56.530 56.400 -0.040 0.000 1.102 80 E CB 1.437 31.119 29.700 -0.031 0.000 1.091 80 E HN 0.781 nan 8.360 nan 0.000 0.507 81 A N 1.014 123.826 122.820 -0.014 0.000 2.587 81 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 81 A C -1.269 176.319 177.584 0.007 0.000 1.087 81 A CA -0.689 51.358 52.037 0.016 0.000 0.692 81 A CB 1.482 20.496 19.000 0.023 0.000 1.291 81 A HN -0.009 nan 8.150 nan 0.000 0.407 82 M N 2.204 121.826 119.600 0.037 0.000 2.393 82 M HA 0.425 4.905 4.480 -0.000 0.000 0.299 82 M C -2.723 173.577 176.300 0.000 0.000 1.103 82 M CA -2.018 53.281 55.300 -0.002 0.000 0.910 82 M CB 1.462 34.094 32.600 0.053 0.000 1.659 82 M HN 0.527 nan 8.290 nan 0.000 0.445 83 P HA 0.332 nan 4.420 nan 0.000 0.274 83 P C -0.700 176.464 177.300 -0.227 0.000 1.237 83 P CA -0.082 62.878 63.100 -0.232 0.000 0.793 83 P CB 0.619 32.117 31.700 -0.337 0.000 0.977 84 T N 1.703 116.057 114.554 -0.333 0.000 2.824 84 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 84 T C -0.737 173.715 174.700 -0.414 0.000 0.993 84 T CA -0.054 61.921 62.100 -0.207 0.000 0.967 84 T CB 0.292 69.109 68.868 -0.085 0.000 0.960 84 T HN 0.103 nan 8.240 nan 0.000 0.441 85 F N 2.893 122.863 119.950 0.033 0.000 2.449 85 F HA 0.562 5.089 4.527 -0.000 0.000 0.342 85 F C 0.002 175.725 175.800 -0.128 0.000 1.127 85 F CA -1.016 56.910 58.000 -0.123 0.000 0.975 85 F CB 1.034 39.946 39.000 -0.146 0.000 1.146 85 F HN 0.150 nan 8.300 nan 0.000 0.444 86 L N 3.531 124.705 121.223 -0.081 0.000 2.334 86 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 86 L C -1.132 175.554 176.870 -0.307 0.000 1.013 86 L CA -0.838 53.982 54.840 -0.033 0.000 0.816 86 L CB 1.849 43.937 42.059 0.049 0.000 1.278 86 L HN 0.432 nan 8.230 nan 0.000 0.431 87 F N 3.035 123.012 119.950 0.046 0.000 2.449 87 F HA 0.494 5.021 4.527 -0.000 0.000 0.342 87 F C -0.016 175.781 175.800 -0.005 0.000 1.127 87 F CA -0.642 57.350 58.000 -0.014 0.000 0.975 87 F CB 1.549 40.529 39.000 -0.033 0.000 1.146 87 F HN 0.074 nan 8.300 nan 0.000 0.444 88 I N 3.324 123.947 120.570 0.088 0.000 2.406 88 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 88 I C -0.545 175.592 176.117 0.034 0.000 0.999 88 I CA -0.931 60.407 61.300 0.063 0.000 1.124 88 I CB 1.651 39.663 38.000 0.020 0.000 1.289 88 I HN 0.433 nan 8.210 nan 0.000 0.441 89 K N 5.635 126.060 120.400 0.042 0.000 2.443 89 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 89 K C -0.601 176.011 176.600 0.019 0.000 0.933 89 K CA -0.140 56.158 56.287 0.017 0.000 0.792 89 K CB 1.204 33.711 32.500 0.012 0.000 1.185 89 K HN 0.722 nan 8.250 nan 0.000 0.425 93 K N 1.724 122.229 120.400 0.175 0.000 2.416 93 K HA 0.127 4.447 4.320 -0.000 0.000 0.283 93 K C 0.619 177.299 176.600 0.134 0.000 1.037 93 K CA 0.230 56.631 56.287 0.191 0.000 0.995 93 K CB 0.606 33.257 32.500 0.252 0.000 0.938 93 K HN 0.464 nan 8.250 nan 0.000 0.475 94 V N -0.390 119.604 119.914 0.133 0.000 3.635 94 V HA 0.308 4.428 4.120 -0.000 0.000 0.266 94 V C 0.198 176.336 176.094 0.073 0.000 1.316 94 V CA 0.115 62.465 62.300 0.083 0.000 1.060 94 V CB 0.358 32.210 31.823 0.048 0.000 0.820 94 V HN 0.733 nan 8.190 nan 0.000 0.447 95 D N -0.341 120.149 120.400 0.149 0.000 2.692 95 D HA 0.636 5.276 4.640 -0.000 0.000 0.290 95 D C -1.330 175.187 176.300 0.362 0.000 1.281 95 D CA 0.682 54.757 54.000 0.125 0.000 0.804 95 D CB 2.421 43.135 40.800 -0.144 0.000 1.331 95 D HN 0.507 nan 8.370 nan 0.000 0.432 96 S N -0.747 115.145 115.700 0.321 0.000 2.570 96 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 96 S C -1.662 173.166 174.600 0.381 0.000 1.149 96 S CA -0.665 57.786 58.200 0.418 0.000 0.837 96 S CB 1.640 64.989 63.200 0.249 0.000 1.124 96 S HN 0.230 nan 8.310 nan 0.000 0.465 97 V N 1.638 121.831 119.914 0.466 0.000 2.577 97 V HA 0.605 4.725 4.120 -0.000 0.000 0.303 97 V C -0.866 175.439 176.094 0.353 0.000 1.042 97 V CA -0.568 61.964 62.300 0.387 0.000 0.872 97 V CB 1.824 33.921 31.823 0.456 0.000 0.998 97 V HN 0.892 nan 8.190 nan 0.000 0.423 98 V N 4.080 124.135 119.914 0.234 0.000 2.513 98 V HA 0.968 5.088 4.120 -0.000 0.000 0.299 98 V C 0.633 176.833 176.094 0.178 0.000 1.035 98 V CA 0.473 62.875 62.300 0.171 0.000 0.889 98 V CB 1.043 32.928 31.823 0.103 0.000 0.988 98 V HN 1.386 nan 8.190 nan 0.000 0.440 99 G N 3.661 112.560 108.800 0.165 0.000 2.756 99 G HA2 0.089 4.049 3.960 -0.000 0.000 0.678 99 G HA3 0.089 4.049 3.960 -0.000 0.000 0.678 99 G C 0.359 175.419 174.900 0.268 0.000 1.349 99 G CA -0.429 44.770 45.100 0.165 0.000 0.847 99 G HN 1.528 nan 8.290 nan 0.000 0.548 100 G N -0.283 108.645 108.800 0.214 0.000 3.401 100 G HA2 0.420 4.380 3.960 -0.000 0.000 0.251 100 G HA3 0.420 4.380 3.960 -0.000 0.000 0.251 100 G C 0.672 175.674 174.900 0.170 0.000 0.960 100 G CA -0.079 45.159 45.100 0.232 0.000 1.900 100 G HN 0.650 nan 8.290 nan 0.000 0.645 101 R N 0.652 121.257 120.500 0.176 0.000 4.164 101 R HA 0.143 4.483 4.340 -0.000 0.000 0.195 101 R C 1.432 177.799 176.300 0.112 0.000 1.712 101 R CA -0.204 55.974 56.100 0.129 0.000 1.457 101 R CB 0.201 30.579 30.300 0.130 0.000 1.387 101 R HN 0.365 nan 8.270 nan 0.000 0.785 102 K N 0.272 120.743 120.400 0.120 0.000 2.089 102 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 102 K C 1.371 178.110 176.600 0.232 0.000 1.048 102 K CA 2.009 58.399 56.287 0.172 0.000 0.926 102 K CB -0.008 32.576 32.500 0.139 0.000 0.714 102 K HN 0.286 nan 8.250 nan 0.000 0.448 103 D N 0.719 121.214 120.400 0.158 0.000 2.149 103 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 103 D C 1.299 177.668 176.300 0.115 0.000 0.972 103 D CA 1.109 55.195 54.000 0.143 0.000 0.835 103 D CB -0.015 40.842 40.800 0.096 0.000 0.966 103 D HN 0.076 nan 8.370 nan 0.000 0.476 104 D N -0.239 120.209 120.400 0.080 0.000 2.178 104 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 104 D C 2.171 178.474 176.300 0.005 0.000 0.974 104 D CA 0.449 54.469 54.000 0.033 0.000 0.841 104 D CB -0.159 40.666 40.800 0.042 0.000 0.953 104 D HN 0.381 nan 8.370 nan 0.000 0.478 105 I N 0.206 120.812 120.570 0.060 0.000 2.179 105 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 105 I C 2.392 178.439 176.117 -0.117 0.000 1.088 105 I CA 1.197 62.543 61.300 0.076 0.000 1.357 105 I CB -0.311 37.728 38.000 0.065 0.000 1.051 105 I HN 0.073 nan 8.210 nan 0.000 0.409 106 H N 0.963 119.864 119.070 -0.282 0.000 2.321 106 H HA -0.153 4.403 4.556 0.000 0.000 0.300 106 H C 2.244 177.454 175.328 -0.197 0.000 1.087 106 H CA 2.423 58.245 56.048 -0.377 0.000 1.319 106 H CB -0.243 29.391 29.762 -0.213 0.000 1.379 106 H HN 0.133 nan 8.280 nan 0.000 0.501 107 T N 0.690 115.172 114.554 -0.120 0.000 2.665 107 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 107 T C 1.879 176.419 174.700 -0.267 0.000 1.035 107 T CA 1.932 63.938 62.100 -0.157 0.000 1.151 107 T CB -0.139 68.695 68.868 -0.058 0.000 0.862 107 T HN 0.388 nan 8.240 nan 0.000 0.438 108 K N 0.388 120.597 120.400 -0.318 0.000 2.097 108 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 108 K C 2.282 178.611 176.600 -0.452 0.000 1.050 108 K CA 0.963 56.976 56.287 -0.457 0.000 0.938 108 K CB -0.287 31.725 32.500 -0.813 0.000 0.718 108 K HN 0.329 nan 8.250 nan 0.000 0.442 109 I N 0.667 120.972 120.570 -0.441 0.000 2.179 109 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 109 I C 2.211 177.992 176.117 -0.559 0.000 1.088 109 I CA 1.084 62.060 61.300 -0.540 0.000 1.357 109 I CB -0.383 37.088 38.000 -0.881 0.000 1.051 109 I HN -0.073 nan 8.210 nan 0.000 0.409 110 V N 1.229 120.825 119.914 -0.530 0.000 2.282 110 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 110 V C 2.747 178.734 176.094 -0.178 0.000 1.057 110 V CA 2.224 64.366 62.300 -0.263 0.000 1.032 110 V CB -1.132 30.557 31.823 -0.223 0.000 0.645 110 V HN 0.534 nan 8.190 nan 0.000 0.447 111 A N -0.480 122.219 122.820 -0.200 0.000 1.877 111 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 111 A C 2.193 179.695 177.584 -0.136 0.000 1.186 111 A CA 1.920 53.869 52.037 -0.147 0.000 0.620 111 A CB -0.541 18.363 19.000 -0.159 0.000 0.822 111 A HN 0.517 nan 8.150 nan 0.000 0.443 112 L N -0.997 120.119 121.223 -0.177 0.000 2.217 112 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 112 L C 2.557 179.365 176.870 -0.104 0.000 1.107 112 L CA 0.557 55.315 54.840 -0.138 0.000 0.783 112 L CB -0.344 41.625 42.059 -0.149 0.000 0.919 112 L HN 0.318 nan 8.230 nan 0.000 0.442 113 M N -0.849 118.681 119.600 -0.117 0.000 2.254 113 M HA 0.155 4.635 4.480 -0.000 0.000 0.265 113 M C 1.008 177.295 176.300 -0.023 0.000 1.066 113 M CA 0.767 56.034 55.300 -0.055 0.000 1.123 113 M CB -0.821 31.765 32.600 -0.024 0.000 1.388 113 M HN 0.247 nan 8.290 nan 0.000 0.425 114 G N 0.000 108.781 108.800 -0.032 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 nan 45.100 nan 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925