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 2oje_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEEHVIIQAE FYLNPDQSGE FXFDFDGDEI FHVDXAKKET VWRLEEFGRF DATA SEQUENCE ASFEAQGALA NIAVDKANLE IXTKRSNYTP ITNVPPEVTV LTNSPVELRE DATA SEQUENCE PNVLIcFIDK FTPPVVNVTW LRNGKPVTTG VSETVFLPRE DHLFRKFHYL DATA SEQUENCE PFLPSTEDVY DcRVEHWGLD EPLLKHWEFD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.577 176.600 -0.039 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 2 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 3 E N 3.143 123.313 120.200 -0.050 0.000 2.266 3 E HA 0.140 4.490 4.350 0.001 0.000 0.277 3 E C -0.402 176.128 176.600 -0.117 0.000 1.018 3 E CA -0.313 56.048 56.400 -0.064 0.000 0.840 3 E CB 1.017 30.684 29.700 -0.055 0.000 1.082 3 E HN 0.642 nan 8.360 nan 0.000 0.395 4 E N 2.558 122.664 120.200 -0.158 0.000 2.244 4 E HA 0.089 4.440 4.350 0.001 0.000 0.196 4 E C 0.005 176.193 176.600 -0.686 0.000 0.939 4 E CA 0.156 56.335 56.400 -0.368 0.000 0.884 4 E CB 0.492 30.001 29.700 -0.319 0.000 0.850 4 E HN 0.498 nan 8.360 nan 0.000 0.481 5 H N -0.730 118.328 119.070 -0.020 0.000 2.980 5 H HA 0.473 5.030 4.556 0.001 0.000 0.367 5 H C -1.148 174.139 175.328 -0.068 0.000 1.206 5 H CA -0.685 55.324 56.048 -0.066 0.000 1.126 5 H CB 2.170 31.974 29.762 0.070 0.000 1.838 5 H HN -0.192 nan 8.280 nan 0.000 0.552 6 V N 3.023 122.935 119.914 -0.005 0.000 2.612 6 V HA 0.305 4.426 4.120 0.001 0.000 0.301 6 V C -0.265 175.826 176.094 -0.004 0.000 1.059 6 V CA -0.489 61.802 62.300 -0.015 0.000 0.886 6 V CB 2.028 33.813 31.823 -0.064 0.000 1.007 6 V HN 0.495 nan 8.190 nan 0.000 0.426 7 I N 5.875 126.490 120.570 0.074 0.000 2.355 7 I HA 0.523 4.693 4.170 0.001 0.000 0.288 7 I C -0.619 175.473 176.117 -0.042 0.000 0.999 7 I CA -0.346 61.018 61.300 0.108 0.000 1.163 7 I CB 1.570 39.695 38.000 0.208 0.000 1.316 7 I HN 0.408 nan 8.210 nan 0.000 0.454 8 I N 6.066 126.559 120.570 -0.128 0.000 2.406 8 I HA 0.277 4.448 4.170 0.001 0.000 0.290 8 I C -0.201 175.597 176.117 -0.532 0.000 0.999 8 I CA -0.587 60.563 61.300 -0.250 0.000 1.124 8 I CB 1.913 39.814 38.000 -0.165 0.000 1.289 8 I HN 0.584 nan 8.210 nan 0.000 0.441 9 Q N 5.965 125.360 119.800 -0.675 0.000 2.368 9 Q HA 0.657 4.997 4.340 0.001 0.000 0.256 9 Q C -1.272 174.364 176.000 -0.606 0.000 0.980 9 Q CA -0.563 54.608 55.803 -1.054 0.000 0.887 9 Q CB 1.487 29.604 28.738 -1.037 0.000 1.221 9 Q HN 0.804 nan 8.270 nan 0.000 0.458 10 A N 4.592 127.081 122.820 -0.551 0.000 2.355 10 A HA 0.659 4.979 4.320 0.001 0.000 0.317 10 A C -1.132 176.247 177.584 -0.341 0.000 1.094 10 A CA -0.647 51.202 52.037 -0.313 0.000 0.764 10 A CB 1.145 20.062 19.000 -0.138 0.000 1.230 10 A HN 0.854 nan 8.150 nan 0.000 0.448 11 E N 0.767 120.856 120.200 -0.185 0.000 2.383 11 E HA 0.787 5.138 4.350 0.001 0.000 0.275 11 E C -1.442 175.215 176.600 0.094 0.000 0.918 11 E CA -0.685 55.635 56.400 -0.134 0.000 0.764 11 E CB 2.053 31.717 29.700 -0.060 0.000 1.252 11 E HN 0.878 nan 8.360 nan 0.000 0.449 12 F N -0.562 119.456 119.950 0.112 0.000 2.668 12 F HA 0.709 5.237 4.527 0.001 0.000 0.309 12 F C -2.196 173.710 175.800 0.177 0.000 1.117 12 F CA -1.605 56.469 58.000 0.125 0.000 0.951 12 F CB 1.204 40.259 39.000 0.093 0.000 1.323 12 F HN 0.535 nan 8.300 nan 0.000 0.451 13 Y N 2.669 123.237 120.300 0.447 0.000 2.386 13 Y HA 0.716 5.266 4.550 0.001 0.000 0.334 13 Y C -2.027 173.970 175.900 0.161 0.000 1.002 13 Y CA -1.264 57.018 58.100 0.302 0.000 1.068 13 Y CB 1.922 40.489 38.460 0.179 0.000 1.203 13 Y HN 0.930 nan 8.280 nan 0.000 0.443 14 L N 6.520 127.536 121.223 -0.345 0.000 2.356 14 L HA 0.617 4.957 4.340 0.001 0.000 0.277 14 L C -1.602 175.126 176.870 -0.237 0.000 0.996 14 L CA -0.328 54.367 54.840 -0.242 0.000 0.822 14 L CB 1.263 43.153 42.059 -0.281 0.000 1.256 14 L HN 0.659 nan 8.230 nan 0.000 0.413 15 N N 4.904 123.566 118.700 -0.064 0.000 2.430 15 N HA 0.592 5.333 4.740 0.001 0.000 0.298 15 N C -2.054 173.436 175.510 -0.034 0.000 1.130 15 N CA -1.475 51.569 53.050 -0.010 0.000 0.894 15 N CB 1.705 40.240 38.487 0.081 0.000 1.209 15 N HN 0.496 nan 8.380 nan 0.000 0.503 16 P HA 0.145 nan 4.420 nan 0.000 0.249 16 P C -0.497 176.802 177.300 -0.001 0.000 1.229 16 P CA 0.320 63.418 63.100 -0.003 0.000 0.788 16 P CB 0.448 32.139 31.700 -0.015 0.000 1.072 17 D N 0.852 121.240 120.400 -0.019 0.000 2.218 17 D HA -0.145 4.496 4.640 0.001 0.000 0.204 17 D C 0.619 176.896 176.300 -0.039 0.000 0.976 17 D CA 0.755 54.751 54.000 -0.006 0.000 0.853 17 D CB -0.430 40.375 40.800 0.009 0.000 0.939 17 D HN 0.202 nan 8.370 nan 0.000 0.481 18 Q N -0.649 119.076 119.800 -0.125 0.000 2.470 18 Q HA -0.151 4.190 4.340 0.001 0.000 0.294 18 Q C -0.969 174.904 176.000 -0.212 0.000 1.356 18 Q CA 0.539 56.256 55.803 -0.144 0.000 0.805 18 Q CB -2.179 26.610 28.738 0.085 0.000 1.157 18 Q HN 0.444 nan 8.270 nan 0.000 0.431 19 S N -1.374 114.111 115.700 -0.358 0.000 2.473 19 S HA 0.877 5.347 4.470 0.001 0.000 0.307 19 S C 0.250 174.786 174.600 -0.107 0.000 1.094 19 S CA -0.160 57.966 58.200 -0.124 0.000 1.070 19 S CB 2.502 65.709 63.200 0.013 0.000 1.019 19 S HN 0.401 nan 8.310 nan 0.000 0.480 20 G N 0.375 109.236 108.800 0.101 0.000 2.714 20 G HA2 0.713 4.673 3.960 0.001 0.000 0.292 20 G HA3 0.713 4.673 3.960 0.001 0.000 0.292 20 G C -1.584 173.292 174.900 -0.040 0.000 1.308 20 G CA -0.783 44.438 45.100 0.200 0.000 0.964 20 G HN 0.791 nan 8.290 nan 0.000 0.484 21 E N -0.934 119.071 120.200 -0.325 0.000 2.352 21 E HA 0.517 4.868 4.350 0.001 0.000 0.280 21 E C -2.067 174.435 176.600 -0.162 0.000 0.930 21 E CA -0.621 55.532 56.400 -0.411 0.000 0.765 21 E CB 2.559 31.602 29.700 -1.095 0.000 1.219 21 E HN 0.294 nan 8.360 nan 0.000 0.434 25 D N 2.572 122.920 120.400 -0.086 0.000 2.505 25 D HA 0.408 5.048 4.640 0.001 0.000 0.249 25 D C -1.736 174.638 176.300 0.123 0.000 1.082 25 D CA -0.176 53.837 54.000 0.021 0.000 0.839 25 D CB 1.802 42.579 40.800 -0.038 0.000 1.317 25 D HN 0.285 nan 8.370 nan 0.000 0.497 26 F N 3.379 123.346 119.950 0.030 0.000 2.445 26 F HA 0.261 4.788 4.527 0.001 0.000 0.348 26 F C -0.036 175.798 175.800 0.057 0.000 1.125 26 F CA -0.783 57.240 58.000 0.038 0.000 0.983 26 F CB 0.733 39.748 39.000 0.024 0.000 1.198 26 F HN 0.242 nan 8.300 nan 0.000 0.436 27 D N 4.555 124.559 120.400 -0.661 0.000 2.751 27 D HA -0.183 4.458 4.640 0.001 0.000 0.233 27 D C 1.227 177.420 176.300 -0.180 0.000 1.149 27 D CA 1.948 55.650 54.000 -0.497 0.000 0.682 27 D CB -1.087 39.276 40.800 -0.729 0.000 1.068 27 D HN 1.223 nan 8.370 nan 0.000 0.429 28 G N -1.319 107.433 108.800 -0.080 0.000 2.279 28 G HA2 -0.258 3.703 3.960 0.001 0.000 0.223 28 G HA3 -0.258 3.703 3.960 0.001 0.000 0.223 28 G C -0.083 174.858 174.900 0.069 0.000 1.015 28 G CA 0.156 45.264 45.100 0.014 0.000 0.621 28 G HN 0.420 nan 8.290 nan 0.000 0.506 29 D N 1.050 121.503 120.400 0.089 0.000 2.193 29 D HA 0.465 5.106 4.640 0.001 0.000 0.249 29 D C 0.176 176.579 176.300 0.173 0.000 1.034 29 D CA -0.334 53.744 54.000 0.130 0.000 0.902 29 D CB 1.535 42.440 40.800 0.174 0.000 1.182 29 D HN 0.437 nan 8.370 nan 0.000 0.436 30 E N 1.687 121.981 120.200 0.155 0.000 2.344 30 E HA 0.083 4.433 4.350 0.001 0.000 0.270 30 E C 0.672 177.447 176.600 0.291 0.000 1.021 30 E CA -0.213 56.286 56.400 0.164 0.000 0.887 30 E CB 0.700 30.474 29.700 0.123 0.000 0.997 30 E HN 0.408 nan 8.360 nan 0.000 0.429 31 I N 4.622 125.348 120.570 0.260 0.000 2.556 31 I HA 0.072 4.243 4.170 0.001 0.000 0.251 31 I C 0.466 176.937 176.117 0.589 0.000 1.105 31 I CA 0.452 62.007 61.300 0.424 0.000 1.436 31 I CB 0.054 38.243 38.000 0.315 0.000 1.139 31 I HN 0.475 nan 8.210 nan 0.000 0.438 32 F N -0.238 119.825 119.950 0.187 0.000 2.900 32 F HA 0.517 5.045 4.527 0.001 0.000 0.321 32 F C -1.170 174.674 175.800 0.074 0.000 1.160 32 F CA -1.194 56.799 58.000 -0.011 0.000 0.890 32 F CB 0.868 39.467 39.000 -0.667 0.000 1.334 32 F HN 0.007 nan 8.300 nan 0.000 0.459 33 H N -0.881 118.279 119.070 0.150 0.000 3.014 33 H HA 0.727 5.283 4.556 0.001 0.000 0.337 33 H C -2.264 173.232 175.328 0.280 0.000 1.320 33 H CA -1.090 55.031 56.048 0.122 0.000 1.128 33 H CB 1.210 30.995 29.762 0.039 0.000 1.862 33 H HN 0.731 nan 8.280 nan 0.000 0.536 34 V N 2.425 122.473 119.914 0.223 0.000 2.370 34 V HA 0.103 4.223 4.120 0.001 0.000 0.283 34 V C 0.564 176.714 176.094 0.094 0.000 1.023 34 V CA -0.469 61.895 62.300 0.107 0.000 0.857 34 V CB 1.045 32.990 31.823 0.203 0.000 0.985 34 V HN 0.814 nan 8.190 nan 0.000 0.443 38 K N 0.699 121.124 120.400 0.040 0.000 2.400 38 K HA 0.116 4.436 4.320 0.001 0.000 0.194 38 K C 0.241 176.846 176.600 0.009 0.000 1.033 38 K CA 0.589 56.890 56.287 0.023 0.000 1.021 38 K CB 0.345 32.857 32.500 0.020 0.000 0.808 38 K HN 0.366 nan 8.250 nan 0.000 0.505 39 K N 2.099 122.507 120.400 0.013 0.000 3.653 39 K HA -0.192 4.128 4.320 0.001 0.000 0.275 39 K C -1.661 174.921 176.600 -0.029 0.000 0.962 39 K CA 1.181 57.464 56.287 -0.006 0.000 0.773 39 K CB -1.473 31.019 32.500 -0.014 0.000 1.463 39 K HN 0.621 nan 8.250 nan 0.000 0.450 40 E N -0.544 119.638 120.200 -0.030 0.000 2.363 40 E HA 0.332 4.682 4.350 0.001 0.000 0.281 40 E C -1.023 175.529 176.600 -0.080 0.000 0.953 40 E CA -1.085 55.283 56.400 -0.052 0.000 0.778 40 E CB 0.824 30.502 29.700 -0.038 0.000 1.220 40 E HN 0.074 nan 8.360 nan 0.000 0.431 41 T N 1.515 116.004 114.554 -0.107 0.000 2.888 41 T HA 0.303 4.654 4.350 0.001 0.000 0.301 41 T C -0.274 174.262 174.700 -0.274 0.000 1.001 41 T CA -0.379 61.587 62.100 -0.223 0.000 1.147 41 T CB 0.761 69.400 68.868 -0.383 0.000 0.931 41 T HN 0.502 nan 8.240 nan 0.000 0.541 42 V N 4.588 124.284 119.914 -0.364 0.000 2.483 42 V HA 0.649 4.769 4.120 0.001 0.000 0.297 42 V C -1.534 174.474 176.094 -0.145 0.000 1.027 42 V CA -1.147 61.023 62.300 -0.216 0.000 0.855 42 V CB 0.886 32.588 31.823 -0.202 0.000 0.995 42 V HN 0.895 nan 8.190 nan 0.000 0.424 43 W N 4.629 126.014 121.300 0.141 0.000 2.303 43 W HA 0.637 5.297 4.660 0.001 0.000 0.334 43 W C 1.390 178.017 176.519 0.181 0.000 1.197 43 W CA -0.605 56.895 57.345 0.259 0.000 1.262 43 W CB 0.941 30.545 29.460 0.240 0.000 1.153 43 W HN 0.634 nan 8.180 nan 0.000 0.596 44 R N 1.009 121.782 120.500 0.455 0.000 2.189 44 R HA 0.135 4.476 4.340 0.001 0.000 0.223 44 R C -0.265 175.981 176.300 -0.090 0.000 1.092 44 R CA 1.160 57.381 56.100 0.201 0.000 0.989 44 R CB -0.352 30.111 30.300 0.272 0.000 0.876 44 R HN 0.491 nan 8.270 nan 0.000 0.457 45 L N 0.263 121.255 121.223 -0.384 0.000 2.476 45 L HA 0.267 4.607 4.340 0.001 0.000 0.269 45 L C 0.586 177.220 176.870 -0.393 0.000 0.965 45 L CA -0.684 53.792 54.840 -0.607 0.000 0.845 45 L CB 2.247 43.582 42.059 -1.206 0.000 1.259 45 L HN 0.090 nan 8.230 nan 0.000 0.403 46 E N 1.494 121.593 120.200 -0.169 0.000 2.136 46 E HA -0.325 4.026 4.350 0.001 0.000 0.202 46 E C 1.515 178.036 176.600 -0.132 0.000 1.019 46 E CA 2.095 58.441 56.400 -0.090 0.000 0.819 46 E CB 0.213 29.870 29.700 -0.072 0.000 0.739 46 E HN 0.732 nan 8.360 nan 0.000 0.458 47 E N 0.592 120.722 120.200 -0.116 0.000 2.114 47 E HA -0.235 4.116 4.350 0.001 0.000 0.199 47 E C 1.922 178.639 176.600 0.194 0.000 1.008 47 E CA 1.268 57.699 56.400 0.052 0.000 0.810 47 E CB -0.307 29.476 29.700 0.138 0.000 0.739 47 E HN 0.381 nan 8.360 nan 0.000 0.456 48 F N 0.222 120.140 119.950 -0.053 0.000 2.154 48 F HA -0.170 4.357 4.527 0.001 0.000 0.301 48 F C 2.506 177.757 175.800 -0.914 0.000 1.087 48 F CA 0.364 58.222 58.000 -0.237 0.000 1.274 48 F CB -0.451 38.533 39.000 -0.026 0.000 1.009 48 F HN 0.239 nan 8.300 nan 0.000 0.485 49 G N 0.134 108.348 108.800 -0.976 0.000 2.471 49 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 49 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 49 G C 1.445 175.933 174.900 -0.687 0.000 1.125 49 G CA 0.059 44.401 45.100 -1.262 0.000 0.775 49 G HN 0.272 nan 8.290 nan 0.000 0.548 50 R N -0.849 119.255 120.500 -0.659 0.000 2.325 50 R HA 0.248 4.588 4.340 0.001 0.000 0.214 50 R C 0.347 175.927 176.300 -1.201 0.000 0.961 50 R CA 0.197 55.778 56.100 -0.864 0.000 1.086 50 R CB -0.002 29.695 30.300 -1.004 0.000 1.037 50 R HN 0.454 nan 8.270 nan 0.000 0.493 51 F N -2.025 117.754 119.950 -0.285 0.000 2.964 51 F HA 0.419 4.946 4.527 0.001 0.000 0.371 51 F C 0.360 176.019 175.800 -0.234 0.000 1.026 51 F CA -0.542 57.327 58.000 -0.219 0.000 1.106 51 F CB 0.703 39.590 39.000 -0.188 0.000 1.135 51 F HN -0.133 nan 8.300 nan 0.000 0.557 52 A N -0.040 122.637 122.820 -0.238 0.000 2.602 52 A HA 0.854 5.174 4.320 0.001 0.000 0.290 52 A C -0.622 176.914 177.584 -0.080 0.000 1.114 52 A CA -0.032 51.918 52.037 -0.145 0.000 0.683 52 A CB 1.201 20.147 19.000 -0.089 0.000 1.281 52 A HN 0.133 nan 8.150 nan 0.000 0.416 53 S N -0.801 115.024 115.700 0.208 0.000 2.671 53 S HA 0.899 5.369 4.470 0.001 0.000 0.277 53 S C -1.217 173.522 174.600 0.232 0.000 1.165 53 S CA -0.591 57.804 58.200 0.324 0.000 0.822 53 S CB 1.626 64.891 63.200 0.108 0.000 1.150 53 S HN 2.012 nan 8.310 nan 0.000 0.479 54 F N 0.291 120.152 119.950 -0.148 0.000 2.635 54 F HA 0.567 5.094 4.527 0.001 0.000 0.314 54 F C -1.388 174.270 175.800 -0.237 0.000 1.119 54 F CA -0.559 57.248 58.000 -0.322 0.000 1.000 54 F CB 1.727 40.238 39.000 -0.814 0.000 1.278 54 F HN 0.697 nan 8.300 nan 0.000 0.446 55 E N 4.072 123.643 120.200 -1.049 0.000 2.003 55 E HA 0.481 4.831 4.350 0.001 0.000 0.279 55 E C 0.827 176.822 176.600 -1.009 0.000 1.132 55 E CA 0.605 56.530 56.400 -0.791 0.000 0.888 55 E CB 1.094 30.457 29.700 -0.562 0.000 1.056 55 E HN 0.680 nan 8.360 nan 0.000 0.399 56 A N 3.848 126.336 122.820 -0.553 0.000 1.986 56 A HA -0.319 4.002 4.320 0.001 0.000 0.220 56 A C 1.986 179.383 177.584 -0.312 0.000 1.171 56 A CA 1.903 53.743 52.037 -0.327 0.000 0.640 56 A CB -0.374 18.534 19.000 -0.153 0.000 0.811 56 A HN 0.622 nan 8.150 nan 0.000 0.451 57 Q N -0.029 119.595 119.800 -0.293 0.000 2.197 57 Q HA -0.093 4.247 4.340 0.001 0.000 0.207 57 Q C 1.843 177.708 176.000 -0.225 0.000 0.984 57 Q CA 2.246 57.923 55.803 -0.210 0.000 0.869 57 Q CB -0.968 27.666 28.738 -0.173 0.000 0.906 57 Q HN 0.506 nan 8.270 nan 0.000 0.426 58 G N -0.324 108.272 108.800 -0.339 0.000 2.408 58 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 58 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 58 G C 1.460 176.219 174.900 -0.234 0.000 1.150 58 G CA 0.785 45.734 45.100 -0.252 0.000 0.776 58 G HN 0.535 nan 8.290 nan 0.000 0.542 59 A N 0.547 123.118 122.820 -0.414 0.000 1.898 59 A HA 0.071 4.392 4.320 0.001 0.000 0.216 59 A C 2.323 179.786 177.584 -0.202 0.000 1.181 59 A CA 1.620 53.251 52.037 -0.676 0.000 0.620 59 A CB -0.460 18.067 19.000 -0.788 0.000 0.819 59 A HN 0.433 nan 8.150 nan 0.000 0.442 60 L N 0.052 121.196 121.223 -0.132 0.000 2.043 60 L HA -0.150 4.190 4.340 0.001 0.000 0.212 60 L C 2.633 179.492 176.870 -0.019 0.000 1.075 60 L CA 2.313 57.127 54.840 -0.043 0.000 0.752 60 L CB -1.040 40.990 42.059 -0.049 0.000 0.891 60 L HN 0.365 nan 8.230 nan 0.000 0.432 61 A N -0.541 122.257 122.820 -0.036 0.000 1.883 61 A HA -0.251 4.069 4.320 0.001 0.000 0.217 61 A C 2.135 179.738 177.584 0.032 0.000 1.186 61 A CA 2.010 54.042 52.037 -0.007 0.000 0.624 61 A CB -0.867 18.125 19.000 -0.012 0.000 0.822 61 A HN 0.587 nan 8.150 nan 0.000 0.444 62 N N -0.282 118.460 118.700 0.070 0.000 2.084 62 N HA -0.102 4.639 4.740 0.001 0.000 0.190 62 N C 1.375 176.971 175.510 0.142 0.000 1.030 62 N CA 1.380 54.521 53.050 0.152 0.000 0.849 62 N CB -0.437 38.243 38.487 0.321 0.000 1.012 62 N HN 0.356 nan 8.380 nan 0.000 0.423 63 I N 1.024 121.686 120.570 0.153 0.000 2.454 63 I HA -0.123 4.047 4.170 0.001 0.000 0.254 63 I C 2.042 178.168 176.117 0.014 0.000 1.156 63 I CA 0.326 61.711 61.300 0.142 0.000 1.433 63 I CB -0.854 37.262 38.000 0.194 0.000 1.082 63 I HN 0.075 nan 8.210 nan 0.000 0.432 64 A N -0.197 122.625 122.820 0.002 0.000 1.877 64 A HA -0.149 4.171 4.320 0.001 0.000 0.216 64 A C 2.465 180.006 177.584 -0.072 0.000 1.186 64 A CA 2.042 54.051 52.037 -0.046 0.000 0.620 64 A CB -1.015 17.973 19.000 -0.019 0.000 0.822 64 A HN 0.227 nan 8.150 nan 0.000 0.443 65 V N 0.520 120.418 119.914 -0.026 0.000 2.358 65 V HA -0.214 3.907 4.120 0.001 0.000 0.246 65 V C 2.177 178.248 176.094 -0.039 0.000 1.047 65 V CA 2.115 64.402 62.300 -0.021 0.000 1.035 65 V CB -0.898 30.934 31.823 0.015 0.000 0.658 65 V HN 0.466 nan 8.190 nan 0.000 0.452 66 D N 0.212 120.601 120.400 -0.019 0.000 2.133 66 D HA -0.234 4.406 4.640 0.001 0.000 0.192 66 D C 2.125 178.356 176.300 -0.115 0.000 1.001 66 D CA 1.769 55.768 54.000 -0.002 0.000 0.844 66 D CB -0.230 40.623 40.800 0.089 0.000 0.944 66 D HN 0.432 nan 8.370 nan 0.000 0.447 67 K N 0.513 120.687 120.400 -0.376 0.000 2.020 67 K HA -0.172 4.149 4.320 0.001 0.000 0.212 67 K C 2.068 178.513 176.600 -0.259 0.000 1.050 67 K CA 1.614 57.478 56.287 -0.704 0.000 0.929 67 K CB -0.170 31.787 32.500 -0.905 0.000 0.714 67 K HN 0.049 nan 8.250 nan 0.000 0.443 68 A N 1.552 124.275 122.820 -0.162 0.000 1.940 68 A HA -0.217 4.103 4.320 0.001 0.000 0.219 68 A C 1.852 179.412 177.584 -0.039 0.000 1.176 68 A CA 1.915 53.908 52.037 -0.074 0.000 0.631 68 A CB -0.685 18.284 19.000 -0.052 0.000 0.814 68 A HN 0.422 nan 8.150 nan 0.000 0.446 69 N N 0.042 118.722 118.700 -0.033 0.000 2.142 69 N HA -0.110 4.630 4.740 0.001 0.000 0.186 69 N C 1.723 177.237 175.510 0.007 0.000 1.023 69 N CA 1.150 54.195 53.050 -0.007 0.000 0.852 69 N CB -0.509 37.982 38.487 0.006 0.000 0.998 69 N HN 0.415 nan 8.380 nan 0.000 0.424 70 L N 2.059 123.299 121.223 0.028 0.000 2.081 70 L HA -0.172 4.169 4.340 0.001 0.000 0.212 70 L C 2.092 178.993 176.870 0.052 0.000 1.080 70 L CA 1.816 56.701 54.840 0.075 0.000 0.754 70 L CB -0.703 41.468 42.059 0.186 0.000 0.893 70 L HN 0.300 nan 8.230 nan 0.000 0.433 71 E N -0.078 120.145 120.200 0.038 0.000 2.047 71 E HA -0.143 4.207 4.350 0.001 0.000 0.191 71 E C 1.369 177.967 176.600 -0.003 0.000 0.987 71 E CA 0.366 56.788 56.400 0.037 0.000 0.799 71 E CB -0.021 29.700 29.700 0.035 0.000 0.752 71 E HN 0.500 nan 8.360 nan 0.000 0.449 75 K N 1.596 121.726 120.400 -0.450 0.000 1.985 75 K HA 0.048 4.369 4.320 0.001 0.000 0.210 75 K C 2.371 178.726 176.600 -0.410 0.000 1.047 75 K CA 1.281 57.172 56.287 -0.661 0.000 0.932 75 K CB -0.057 32.264 32.500 -0.299 0.000 0.716 75 K HN 0.091 nan 8.250 nan 0.000 0.439 76 R N 0.581 120.948 120.500 -0.222 0.000 2.170 76 R HA -0.115 4.226 4.340 0.001 0.000 0.242 76 R C 1.761 177.979 176.300 -0.136 0.000 1.145 76 R CA 1.882 57.898 56.100 -0.140 0.000 0.984 76 R CB -0.198 30.048 30.300 -0.089 0.000 0.869 76 R HN 0.312 nan 8.270 nan 0.000 0.455 77 S N -0.401 115.199 115.700 -0.166 0.000 2.605 77 S HA -0.008 4.463 4.470 0.001 0.000 0.217 77 S C 0.316 174.839 174.600 -0.128 0.000 0.958 77 S CA 0.274 58.403 58.200 -0.118 0.000 0.919 77 S CB -0.015 63.132 63.200 -0.090 0.000 0.780 77 S HN 0.517 nan 8.310 nan 0.000 0.507 78 N N 1.045 119.615 118.700 -0.217 0.000 2.756 78 N HA -0.254 4.487 4.740 0.001 0.000 0.248 78 N C -0.980 174.509 175.510 -0.035 0.000 1.062 78 N CA 0.808 53.771 53.050 -0.144 0.000 0.696 78 N CB -2.601 35.875 38.487 -0.019 0.000 0.946 78 N HN 0.593 nan 8.380 nan 0.000 0.548 79 Y N -3.130 117.165 120.300 -0.008 0.000 3.168 79 Y HA -0.289 4.261 4.550 0.001 0.000 0.207 79 Y C 0.505 176.395 175.900 -0.016 0.000 1.280 79 Y CA 1.096 59.189 58.100 -0.012 0.000 1.235 79 Y CB -2.491 35.961 38.460 -0.014 0.000 1.370 79 Y HN 0.243 nan 8.280 nan 0.000 0.537 80 T N 3.348 117.930 114.554 0.046 0.000 2.737 80 T HA 0.321 4.671 4.350 0.001 0.000 0.296 80 T C -1.240 173.476 174.700 0.026 0.000 0.922 80 T CA -0.963 61.156 62.100 0.031 0.000 1.079 80 T CB 0.884 69.754 68.868 0.003 0.000 0.892 80 T HN 0.186 nan 8.240 nan 0.000 0.514 81 P HA 0.386 nan 4.420 nan 0.000 0.276 81 P C -0.078 177.221 177.300 -0.002 0.000 1.244 81 P CA -0.743 62.358 63.100 0.002 0.000 0.801 81 P CB 1.126 32.815 31.700 -0.019 0.000 1.006 82 I N 0.631 121.198 120.570 -0.004 0.000 2.696 82 I HA 0.056 4.226 4.170 0.001 0.000 0.284 82 I C 0.035 176.166 176.117 0.023 0.000 1.129 82 I CA 0.026 61.334 61.300 0.013 0.000 1.410 82 I CB 0.758 38.773 38.000 0.025 0.000 1.399 82 I HN 0.286 nan 8.210 nan 0.000 0.579 83 T N 6.737 121.314 114.554 0.038 0.000 2.727 83 T HA 0.199 4.549 4.350 0.001 0.000 0.298 83 T C -0.145 174.614 174.700 0.098 0.000 0.942 83 T CA -0.267 61.863 62.100 0.051 0.000 0.997 83 T CB -0.443 68.449 68.868 0.039 0.000 0.917 83 T HN 0.596 nan 8.240 nan 0.000 0.487 84 N N 1.915 120.694 118.700 0.132 0.000 2.356 84 N HA 0.179 4.919 4.740 0.001 0.000 0.252 84 N C -0.729 174.908 175.510 0.212 0.000 1.241 84 N CA -0.048 53.150 53.050 0.247 0.000 0.861 84 N CB 0.504 39.156 38.487 0.275 0.000 1.075 84 N HN 0.253 nan 8.380 nan 0.000 0.461 85 V N 4.408 124.467 119.914 0.242 0.000 2.419 85 V HA 0.294 4.415 4.120 0.001 0.000 0.287 85 V C -1.993 174.132 176.094 0.052 0.000 1.017 85 V CA -1.618 60.757 62.300 0.124 0.000 0.844 85 V CB 1.406 33.277 31.823 0.080 0.000 1.011 85 V HN 0.648 nan 8.190 nan 0.000 0.429 86 P HA 0.142 nan 4.420 nan 0.000 0.265 86 P C -2.586 174.637 177.300 -0.129 0.000 1.187 86 P CA -0.751 62.293 63.100 -0.093 0.000 0.766 86 P CB 0.340 32.044 31.700 0.006 0.000 0.820 87 P HA 0.226 nan 4.420 nan 0.000 0.276 87 P C -0.565 176.681 177.300 -0.089 0.000 1.244 87 P CA -0.161 62.853 63.100 -0.144 0.000 0.801 87 P CB 0.968 32.395 31.700 -0.457 0.000 1.006 88 E N 0.506 120.687 120.200 -0.031 0.000 2.073 88 E HA 0.333 4.684 4.350 0.001 0.000 0.269 88 E C -0.600 175.971 176.600 -0.049 0.000 0.917 88 E CA -0.801 55.577 56.400 -0.037 0.000 0.757 88 E CB 1.186 30.875 29.700 -0.018 0.000 1.111 88 E HN 0.165 nan 8.360 nan 0.000 0.410 89 V N 2.718 122.590 119.914 -0.070 0.000 2.567 89 V HA 0.477 4.597 4.120 0.001 0.000 0.289 89 V C 0.324 176.399 176.094 -0.032 0.000 1.049 89 V CA -0.314 61.943 62.300 -0.071 0.000 0.969 89 V CB 1.679 33.431 31.823 -0.118 0.000 0.995 89 V HN 0.684 nan 8.190 nan 0.000 0.471 90 T N 3.018 117.577 114.554 0.009 0.000 2.889 90 T HA 0.687 5.038 4.350 0.001 0.000 0.315 90 T C -1.757 173.027 174.700 0.141 0.000 1.291 90 T CA -0.368 61.746 62.100 0.024 0.000 1.028 90 T CB 1.824 70.640 68.868 -0.087 0.000 1.235 90 T HN 0.412 nan 8.240 nan 0.000 0.491 91 V N 5.280 125.283 119.914 0.150 0.000 2.623 91 V HA 0.728 4.849 4.120 0.001 0.000 0.304 91 V C -0.441 175.769 176.094 0.193 0.000 1.054 91 V CA -0.699 61.736 62.300 0.225 0.000 0.882 91 V CB 1.295 33.249 31.823 0.218 0.000 1.002 91 V HN 0.968 nan 8.190 nan 0.000 0.424 92 L N 1.956 123.299 121.223 0.200 0.000 2.502 92 L HA 0.919 5.260 4.340 0.001 0.000 0.253 92 L C -0.045 176.825 176.870 0.000 0.000 1.070 92 L CA -0.850 54.056 54.840 0.111 0.000 0.871 92 L CB 2.166 44.316 42.059 0.152 0.000 1.487 92 L HN 0.606 nan 8.230 nan 0.000 0.408 93 T N -3.479 111.069 114.554 -0.010 0.000 2.881 93 T HA 0.246 4.597 4.350 0.001 0.000 0.278 93 T C 0.526 175.287 174.700 0.101 0.000 0.982 93 T CA -0.194 61.893 62.100 -0.022 0.000 0.989 93 T CB 1.582 70.463 68.868 0.022 0.000 1.058 93 T HN 0.721 nan 8.240 nan 0.000 0.529 94 N N 0.536 119.291 118.700 0.091 0.000 2.084 94 N HA -0.016 4.724 4.740 0.001 0.000 0.190 94 N C 0.465 176.026 175.510 0.084 0.000 1.030 94 N CA 1.425 54.531 53.050 0.094 0.000 0.849 94 N CB 0.023 38.541 38.487 0.051 0.000 1.012 94 N HN 0.893 nan 8.380 nan 0.000 0.423 95 S N -1.791 113.951 115.700 0.070 0.000 2.671 95 S HA 0.515 4.985 4.470 0.001 0.000 0.277 95 S C -3.007 171.643 174.600 0.082 0.000 1.165 95 S CA -1.411 56.829 58.200 0.066 0.000 0.822 95 S CB 1.615 64.837 63.200 0.036 0.000 1.150 95 S HN -0.002 nan 8.310 nan 0.000 0.479 96 P HA 0.130 nan 4.420 nan 0.000 0.264 96 P C 0.333 177.693 177.300 0.101 0.000 1.183 96 P CA -0.011 63.152 63.100 0.105 0.000 0.763 96 P CB 0.111 31.859 31.700 0.080 0.000 0.807 97 V N 0.284 120.297 119.914 0.165 0.000 2.686 97 V HA 0.503 4.624 4.120 0.001 0.000 0.295 97 V C 0.019 176.164 176.094 0.085 0.000 1.055 97 V CA -0.285 62.109 62.300 0.157 0.000 1.050 97 V CB 0.689 32.728 31.823 0.360 0.000 0.984 97 V HN 0.504 nan 8.190 nan 0.000 0.482 98 E N 3.566 123.777 120.200 0.019 0.000 2.290 98 E HA 0.404 4.754 4.350 0.001 0.000 0.274 98 E C -0.922 175.652 176.600 -0.043 0.000 0.889 98 E CA -0.793 55.600 56.400 -0.011 0.000 0.760 98 E CB 1.650 31.339 29.700 -0.018 0.000 1.206 98 E HN 0.941 nan 8.360 nan 0.000 0.419 99 L N 5.256 126.448 121.223 -0.052 0.000 2.678 99 L HA -0.052 4.288 4.340 0.001 0.000 0.285 99 L C 0.479 177.314 176.870 -0.057 0.000 1.233 99 L CA 1.363 56.166 54.840 -0.062 0.000 0.920 99 L CB -0.268 41.746 42.059 -0.074 0.000 1.176 99 L HN 0.831 nan 8.230 nan 0.000 0.495 100 R N 1.943 122.409 120.500 -0.057 0.000 4.010 100 R HA -0.217 4.124 4.340 0.001 0.000 0.409 100 R C 0.321 176.571 176.300 -0.082 0.000 1.120 100 R CA 1.484 57.548 56.100 -0.059 0.000 1.244 100 R CB -1.195 29.081 30.300 -0.039 0.000 1.799 100 R HN 0.849 nan 8.270 nan 0.000 0.559 101 E N 1.748 121.885 120.200 -0.105 0.000 2.081 101 E HA 0.289 4.640 4.350 0.001 0.000 0.281 101 E C -2.315 174.180 176.600 -0.175 0.000 0.986 101 E CA -2.104 54.230 56.400 -0.110 0.000 0.796 101 E CB 0.958 30.608 29.700 -0.084 0.000 1.085 101 E HN -0.122 nan 8.360 nan 0.000 0.398 102 P HA -0.129 nan 4.420 nan 0.000 0.264 102 P C -0.856 176.301 177.300 -0.238 0.000 1.156 102 P CA 0.629 63.612 63.100 -0.195 0.000 0.756 102 P CB 0.381 32.011 31.700 -0.118 0.000 0.764 103 N N 1.371 119.860 118.700 -0.351 0.000 3.039 103 N HA 0.502 5.242 4.740 0.001 0.000 0.257 103 N C -1.985 173.450 175.510 -0.125 0.000 1.497 103 N CA -0.440 52.434 53.050 -0.292 0.000 0.861 103 N CB 1.764 39.970 38.487 -0.468 0.000 1.479 103 N HN -0.025 nan 8.380 nan 0.000 0.547 104 V N 1.286 121.236 119.914 0.060 0.000 2.789 104 V HA 0.543 4.663 4.120 0.001 0.000 0.311 104 V C -0.218 175.919 176.094 0.071 0.000 1.073 104 V CA -0.767 61.605 62.300 0.120 0.000 0.921 104 V CB 1.998 33.846 31.823 0.043 0.000 1.009 104 V HN 0.482 nan 8.190 nan 0.000 0.426 105 L N 4.674 125.776 121.223 -0.202 0.000 2.289 105 L HA 0.606 4.946 4.340 0.001 0.000 0.285 105 L C -0.802 176.012 176.870 -0.093 0.000 1.049 105 L CA -0.356 54.216 54.840 -0.446 0.000 0.804 105 L CB 1.504 42.937 42.059 -1.042 0.000 1.195 105 L HN 0.518 nan 8.230 nan 0.000 0.428 106 I N 2.864 123.473 120.570 0.065 0.000 2.389 106 I HA 0.226 4.397 4.170 0.001 0.000 0.288 106 I C -0.492 175.729 176.117 0.174 0.000 0.999 106 I CA -0.376 60.975 61.300 0.084 0.000 1.129 106 I CB 1.983 39.999 38.000 0.028 0.000 1.288 106 I HN 0.520 nan 8.210 nan 0.000 0.444 107 c N 7.743 126.378 118.600 0.059 0.000 2.239 107 c HA 0.526 5.096 4.570 0.001 0.000 0.325 107 c C -0.343 173.666 174.090 -0.136 0.000 1.231 107 c CA -0.601 55.733 56.329 0.008 0.000 1.652 107 c CB -1.009 41.324 42.510 -0.297 0.000 2.284 107 c HN 0.523 nan 8.230 nan 0.000 0.499 108 F N 6.860 126.713 119.950 -0.162 0.000 2.404 108 F HA 0.498 5.026 4.527 0.001 0.000 0.358 108 F C 0.550 176.186 175.800 -0.273 0.000 1.120 108 F CA -0.772 57.039 58.000 -0.315 0.000 1.144 108 F CB 0.436 39.302 39.000 -0.222 0.000 1.133 108 F HN 0.346 nan 8.300 nan 0.000 0.495 109 I N 3.749 124.226 120.570 -0.156 0.000 2.330 109 I HA 0.268 4.438 4.170 0.001 0.000 0.286 109 I C -0.411 175.761 176.117 0.092 0.000 1.025 109 I CA -0.314 60.932 61.300 -0.089 0.000 1.197 109 I CB 0.863 38.753 38.000 -0.184 0.000 1.358 109 I HN 0.463 nan 8.210 nan 0.000 0.467 110 D N 5.735 126.204 120.400 0.115 0.000 2.423 110 D HA 0.316 4.957 4.640 0.001 0.000 0.235 110 D C -0.410 176.018 176.300 0.214 0.000 1.011 110 D CA -0.564 53.530 54.000 0.157 0.000 0.963 110 D CB 1.759 42.586 40.800 0.045 0.000 1.349 110 D HN 0.308 nan 8.370 nan 0.000 0.508 111 K N 0.991 121.454 120.400 0.104 0.000 3.689 111 K HA -0.207 4.114 4.320 0.001 0.000 0.276 111 K C -0.704 175.960 176.600 0.107 0.000 0.932 111 K CA 0.623 56.930 56.287 0.033 0.000 0.758 111 K CB -1.663 30.843 32.500 0.010 0.000 1.500 111 K HN 0.367 nan 8.250 nan 0.000 0.448 112 F N -2.740 117.191 119.950 -0.031 0.000 2.692 112 F HA 0.829 5.357 4.527 0.001 0.000 0.320 112 F C -0.353 175.493 175.800 0.076 0.000 1.123 112 F CA -0.776 57.174 58.000 -0.084 0.000 0.961 112 F CB 2.331 41.162 39.000 -0.280 0.000 1.383 112 F HN -0.077 nan 8.300 nan 0.000 0.483 113 T N 1.277 116.034 114.554 0.337 0.000 2.927 113 T HA 0.404 4.754 4.350 0.001 0.000 0.350 113 T C -3.302 171.724 174.700 0.544 0.000 1.746 113 T CA -0.960 61.367 62.100 0.378 0.000 1.081 113 T CB 1.705 70.680 68.868 0.179 0.000 1.551 113 T HN 0.681 nan 8.240 nan 0.000 0.489 114 P HA 0.322 nan 4.420 nan 0.000 0.273 114 P C -2.540 174.822 177.300 0.103 0.000 1.250 114 P CA -1.273 61.962 63.100 0.225 0.000 0.793 114 P CB -0.328 31.470 31.700 0.163 0.000 1.011 115 P HA 0.067 nan 4.420 nan 0.000 0.237 115 P C -0.658 176.021 177.300 -1.035 0.000 1.701 115 P CA 0.380 62.711 63.100 -1.282 0.000 0.955 115 P CB -0.364 29.915 31.700 -2.369 0.000 1.937 116 V N 1.521 121.278 119.914 -0.262 0.000 2.569 116 V HA 0.431 4.552 4.120 0.001 0.000 0.301 116 V C -0.322 175.681 176.094 -0.151 0.000 1.044 116 V CA -0.785 61.401 62.300 -0.190 0.000 0.874 116 V CB 2.812 34.398 31.823 -0.396 0.000 1.002 116 V HN 0.060 nan 8.190 nan 0.000 0.424 117 V N 4.639 124.560 119.914 0.011 0.000 2.924 117 V HA 0.526 4.647 4.120 0.001 0.000 0.300 117 V C -1.209 174.794 176.094 -0.151 0.000 1.227 117 V CA -0.578 61.634 62.300 -0.147 0.000 0.954 117 V CB 2.564 34.276 31.823 -0.185 0.000 1.055 117 V HN 0.992 nan 8.190 nan 0.000 0.429 118 N N 4.623 123.183 118.700 -0.234 0.000 2.422 118 N HA 0.652 5.392 4.740 0.001 0.000 0.266 118 N C -1.219 174.129 175.510 -0.270 0.000 1.007 118 N CA -0.174 52.757 53.050 -0.199 0.000 0.941 118 N CB 1.693 40.074 38.487 -0.177 0.000 1.115 118 N HN 0.451 nan 8.380 nan 0.000 0.492 119 V N 2.553 122.275 119.914 -0.320 0.000 2.628 119 V HA 0.597 4.718 4.120 0.001 0.000 0.306 119 V C -0.241 175.620 176.094 -0.389 0.000 1.045 119 V CA -0.544 61.443 62.300 -0.522 0.000 0.905 119 V CB 1.909 33.064 31.823 -1.112 0.000 0.997 119 V HN 0.747 nan 8.190 nan 0.000 0.436 120 T N 2.911 117.228 114.554 -0.396 0.000 2.971 120 T HA 0.413 4.764 4.350 0.001 0.000 0.304 120 T C -1.206 173.353 174.700 -0.234 0.000 1.038 120 T CA -0.406 61.565 62.100 -0.216 0.000 1.007 120 T CB 1.099 69.906 68.868 -0.103 0.000 1.055 120 T HN 0.570 nan 8.240 nan 0.000 0.451 121 W N 3.029 124.325 121.300 -0.007 0.000 2.365 121 W HA 0.705 5.366 4.660 0.001 0.000 0.316 121 W C -0.443 176.116 176.519 0.067 0.000 1.164 121 W CA -0.775 56.590 57.345 0.033 0.000 1.204 121 W CB 0.858 30.351 29.460 0.055 0.000 1.213 121 W HN 0.287 nan 8.180 nan 0.000 0.539 122 L N 3.678 125.146 121.223 0.407 0.000 2.401 122 L HA 0.587 4.928 4.340 0.001 0.000 0.266 122 L C -0.209 176.812 176.870 0.252 0.000 0.991 122 L CA -1.261 53.732 54.840 0.256 0.000 0.818 122 L CB 2.230 44.384 42.059 0.159 0.000 1.321 122 L HN 0.323 nan 8.230 nan 0.000 0.413 123 R N 3.332 123.891 120.500 0.099 0.000 2.422 123 R HA 0.274 4.615 4.340 0.001 0.000 0.307 123 R C -0.632 175.615 176.300 -0.089 0.000 1.004 123 R CA -0.398 55.619 56.100 -0.139 0.000 0.882 123 R CB 0.719 30.898 30.300 -0.203 0.000 1.164 123 R HN 0.785 nan 8.270 nan 0.000 0.489 124 N N 2.931 121.580 118.700 -0.084 0.000 2.721 124 N HA -0.221 4.519 4.740 0.001 0.000 0.249 124 N C 0.636 176.150 175.510 0.008 0.000 1.072 124 N CA 1.644 54.676 53.050 -0.029 0.000 0.710 124 N CB -1.072 37.386 38.487 -0.048 0.000 0.993 124 N HN 1.091 nan 8.380 nan 0.000 0.547 125 G N -1.608 107.211 108.800 0.032 0.000 2.199 125 G HA2 -0.330 3.631 3.960 0.001 0.000 0.254 125 G HA3 -0.330 3.631 3.960 0.001 0.000 0.254 125 G C -0.110 174.812 174.900 0.036 0.000 0.982 125 G CA 0.629 45.750 45.100 0.034 0.000 0.632 125 G HN 0.432 nan 8.290 nan 0.000 0.529 126 K N 1.160 121.582 120.400 0.038 0.000 2.213 126 K HA 0.441 4.762 4.320 0.001 0.000 0.270 126 K C -2.867 173.778 176.600 0.076 0.000 1.002 126 K CA -1.896 54.418 56.287 0.046 0.000 0.868 126 K CB 2.136 34.657 32.500 0.035 0.000 1.093 126 K HN -0.006 nan 8.250 nan 0.000 0.454 127 P HA -0.043 nan 4.420 nan 0.000 0.267 127 P C -0.342 177.033 177.300 0.126 0.000 1.209 127 P CA -0.284 62.881 63.100 0.109 0.000 0.763 127 P CB 0.627 32.375 31.700 0.080 0.000 0.816 128 V N 1.764 121.788 119.914 0.183 0.000 2.713 128 V HA 0.612 4.733 4.120 0.001 0.000 0.307 128 V C 0.165 176.363 176.094 0.174 0.000 1.052 128 V CA 0.196 62.596 62.300 0.165 0.000 0.967 128 V CB 1.685 33.614 31.823 0.177 0.000 1.019 128 V HN 0.527 nan 8.190 nan 0.000 0.459 129 T N 1.106 115.734 114.554 0.124 0.000 3.467 129 T HA 0.146 4.497 4.350 0.001 0.000 0.258 129 T C 0.770 175.520 174.700 0.084 0.000 0.999 129 T CA 0.698 62.871 62.100 0.122 0.000 1.148 129 T CB -0.347 68.582 68.868 0.103 0.000 1.186 129 T HN 1.204 nan 8.240 nan 0.000 0.401 130 T N 1.123 115.716 114.554 0.065 0.000 2.765 130 T HA 0.323 4.673 4.350 0.001 0.000 0.275 130 T C 1.513 176.232 174.700 0.032 0.000 1.007 130 T CA 1.020 63.149 62.100 0.047 0.000 1.175 130 T CB 0.003 68.896 68.868 0.042 0.000 0.993 130 T HN 0.996 nan 8.240 nan 0.000 0.510 131 G N 2.117 110.933 108.800 0.027 0.000 2.279 131 G HA2 -0.249 3.712 3.960 0.001 0.000 0.223 131 G HA3 -0.249 3.712 3.960 0.001 0.000 0.223 131 G C 0.335 175.243 174.900 0.013 0.000 1.015 131 G CA 0.157 45.261 45.100 0.008 0.000 0.621 131 G HN 2.094 nan 8.290 nan 0.000 0.506 132 V N 0.725 120.662 119.914 0.039 0.000 3.139 132 V HA 0.689 4.810 4.120 0.001 0.000 0.307 132 V C 0.392 176.561 176.094 0.125 0.000 1.095 132 V CA 0.801 63.162 62.300 0.102 0.000 1.160 132 V CB 1.270 33.228 31.823 0.224 0.000 1.003 132 V HN 2.051 nan 8.190 nan 0.000 0.489 133 S N 1.573 117.382 115.700 0.180 0.000 2.636 133 S HA 0.785 5.256 4.470 0.001 0.000 0.268 133 S C -0.998 173.673 174.600 0.118 0.000 1.159 133 S CA -0.347 57.933 58.200 0.133 0.000 0.815 133 S CB 2.013 65.280 63.200 0.112 0.000 1.130 133 S HN 1.621 nan 8.310 nan 0.000 0.471 134 E N -0.506 119.699 120.200 0.009 0.000 2.388 134 E HA 0.494 4.844 4.350 0.001 0.000 0.280 134 E C -1.175 175.371 176.600 -0.089 0.000 1.019 134 E CA -0.970 55.311 56.400 -0.198 0.000 0.806 134 E CB 1.294 30.502 29.700 -0.820 0.000 1.246 134 E HN 0.826 nan 8.360 nan 0.000 0.443 135 T N -0.771 113.753 114.554 -0.050 0.000 2.899 135 T HA 0.434 4.785 4.350 0.001 0.000 0.284 135 T C 0.499 175.093 174.700 -0.176 0.000 1.004 135 T CA -0.601 61.478 62.100 -0.034 0.000 1.043 135 T CB 1.589 70.512 68.868 0.092 0.000 1.013 135 T HN 0.385 nan 8.240 nan 0.000 0.518 136 V N 0.997 120.768 119.914 -0.238 0.000 3.697 136 V HA 0.319 4.440 4.120 0.001 0.000 0.285 136 V C -0.057 175.928 176.094 -0.181 0.000 1.041 136 V CA -0.735 61.391 62.300 -0.290 0.000 1.045 136 V CB 0.044 31.601 31.823 -0.443 0.000 1.227 136 V HN 0.816 nan 8.190 nan 0.000 0.448 137 F N 2.851 122.810 119.950 0.015 0.000 2.494 137 F HA 0.290 4.817 4.527 0.001 0.000 0.369 137 F C 0.203 176.096 175.800 0.155 0.000 1.098 137 F CA 0.123 58.175 58.000 0.087 0.000 1.154 137 F CB -0.053 38.953 39.000 0.011 0.000 1.103 137 F HN 0.144 nan 8.300 nan 0.000 0.549 138 L N 7.166 128.598 121.223 0.348 0.000 2.350 138 L HA 0.403 4.743 4.340 0.001 0.000 0.275 138 L C -1.977 175.125 176.870 0.386 0.000 1.099 138 L CA -1.737 53.285 54.840 0.304 0.000 0.808 138 L CB 0.384 42.603 42.059 0.267 0.000 1.149 138 L HN 0.349 nan 8.230 nan 0.000 0.442 139 P HA 0.284 nan 4.420 nan 0.000 0.278 139 P C -1.046 176.249 177.300 -0.008 0.000 1.238 139 P CA -0.601 62.578 63.100 0.132 0.000 0.794 139 P CB 1.174 32.934 31.700 0.101 0.000 0.955 140 R N 0.850 121.259 120.500 -0.153 0.000 2.803 140 R HA 0.255 4.595 4.340 0.001 0.000 0.276 140 R C 1.323 177.508 176.300 -0.191 0.000 0.978 140 R CA -0.721 55.289 56.100 -0.149 0.000 0.939 140 R CB 1.324 31.512 30.300 -0.186 0.000 1.179 140 R HN 0.461 nan 8.270 nan 0.000 0.472 141 E N 1.048 121.139 120.200 -0.181 0.000 2.333 141 E HA -0.168 4.182 4.350 0.001 0.000 0.198 141 E C 0.292 176.615 176.600 -0.462 0.000 1.007 141 E CA 1.138 57.389 56.400 -0.249 0.000 0.845 141 E CB 0.217 29.814 29.700 -0.173 0.000 0.766 141 E HN 0.510 nan 8.360 nan 0.000 0.507 142 D N -1.185 118.976 120.400 -0.397 0.000 2.328 142 D HA -0.096 4.544 4.640 0.001 0.000 0.221 142 D C -0.079 175.960 176.300 -0.435 0.000 1.072 142 D CA 0.021 53.762 54.000 -0.432 0.000 0.850 142 D CB -0.108 40.554 40.800 -0.230 0.000 0.922 142 D HN 0.085 nan 8.370 nan 0.000 0.516 143 H N -1.012 117.913 119.070 -0.242 0.000 2.969 143 H HA -0.133 4.423 4.556 0.001 0.000 0.269 143 H C -0.032 174.959 175.328 -0.562 0.000 1.230 143 H CA 0.477 56.317 56.048 -0.346 0.000 1.123 143 H CB -2.198 27.433 29.762 -0.218 0.000 1.289 143 H HN 0.341 nan 8.280 nan 0.000 0.364 144 L N -1.176 119.741 121.223 -0.510 0.000 2.491 144 L HA 0.694 5.034 4.340 0.001 0.000 0.264 144 L C 0.434 176.724 176.870 -0.967 0.000 1.053 144 L CA -0.909 53.561 54.840 -0.617 0.000 0.858 144 L CB 0.843 42.725 42.059 -0.296 0.000 1.519 144 L HN -0.104 nan 8.230 nan 0.000 0.508 145 F N -1.130 118.541 119.950 -0.464 0.000 2.620 145 F HA 0.616 5.144 4.527 0.001 0.000 0.320 145 F C -0.169 175.374 175.800 -0.429 0.000 1.069 145 F CA -0.808 56.920 58.000 -0.453 0.000 0.953 145 F CB 1.718 40.417 39.000 -0.502 0.000 1.322 145 F HN 0.120 nan 8.300 nan 0.000 0.479 146 R N 0.904 121.472 120.500 0.114 0.000 2.854 146 R HA 0.719 5.060 4.340 0.001 0.000 0.271 146 R C -1.373 175.045 176.300 0.197 0.000 0.996 146 R CA -1.240 54.935 56.100 0.125 0.000 0.961 146 R CB 2.834 33.191 30.300 0.094 0.000 1.182 146 R HN 0.651 nan 8.270 nan 0.000 0.479 147 K N 1.803 122.222 120.400 0.032 0.000 2.562 147 K HA 0.401 4.722 4.320 0.001 0.000 0.267 147 K C -1.850 174.600 176.600 -0.249 0.000 0.938 147 K CA -0.543 55.753 56.287 0.014 0.000 0.840 147 K CB 1.299 33.818 32.500 0.032 0.000 1.390 147 K HN 0.284 nan 8.250 nan 0.000 0.428 148 F N 1.390 121.245 119.950 -0.158 0.000 2.551 148 F HA 0.454 4.981 4.527 0.001 0.000 0.316 148 F C -0.273 175.243 175.800 -0.473 0.000 1.089 148 F CA -0.595 57.173 58.000 -0.387 0.000 0.915 148 F CB 1.827 40.506 39.000 -0.535 0.000 1.186 148 F HN 0.482 nan 8.300 nan 0.000 0.456 149 H N 0.665 119.461 119.070 -0.456 0.000 2.637 149 H HA 0.618 5.175 4.556 0.001 0.000 0.363 149 H C -1.500 173.662 175.328 -0.277 0.000 1.131 149 H CA -0.910 54.995 56.048 -0.239 0.000 1.183 149 H CB 1.661 31.332 29.762 -0.152 0.000 1.637 149 H HN 0.474 nan 8.280 nan 0.000 0.531 150 Y N 1.493 122.018 120.300 0.375 0.000 2.499 150 Y HA 0.484 5.034 4.550 0.001 0.000 0.347 150 Y C -1.056 174.809 175.900 -0.059 0.000 0.987 150 Y CA -1.135 57.068 58.100 0.172 0.000 1.044 150 Y CB 1.928 40.398 38.460 0.017 0.000 1.245 150 Y HN 0.381 nan 8.280 nan 0.000 0.461 151 L N 4.963 125.997 121.223 -0.315 0.000 2.518 151 L HA 0.637 4.977 4.340 0.001 0.000 0.262 151 L C -3.113 173.542 176.870 -0.358 0.000 0.982 151 L CA -2.169 52.273 54.840 -0.663 0.000 0.873 151 L CB 1.637 42.688 42.059 -1.681 0.000 1.198 151 L HN 0.259 nan 8.230 nan 0.000 0.427 152 P HA 0.460 nan 4.420 nan 0.000 0.275 152 P C -1.417 175.932 177.300 0.081 0.000 1.227 152 P CA 0.131 63.223 63.100 -0.013 0.000 0.781 152 P CB 0.597 32.278 31.700 -0.031 0.000 0.906 153 F N 0.869 120.701 119.950 -0.197 0.000 2.713 153 F HA 0.624 5.152 4.527 0.001 0.000 0.311 153 F C -2.379 173.393 175.800 -0.048 0.000 1.141 153 F CA -1.657 56.265 58.000 -0.131 0.000 0.939 153 F CB 0.457 39.299 39.000 -0.264 0.000 1.325 153 F HN -0.079 nan 8.300 nan 0.000 0.453 154 L N 3.724 124.918 121.223 -0.047 0.000 2.277 154 L HA 0.609 4.949 4.340 0.001 0.000 0.284 154 L C -2.327 174.515 176.870 -0.048 0.000 1.028 154 L CA -1.938 52.809 54.840 -0.156 0.000 0.835 154 L CB 0.858 42.908 42.059 -0.015 0.000 1.215 154 L HN 0.433 nan 8.230 nan 0.000 0.425 155 P HA 0.151 nan 4.420 nan 0.000 0.266 155 P C -1.023 176.363 177.300 0.144 0.000 1.186 155 P CA 0.139 63.289 63.100 0.085 0.000 0.767 155 P CB 0.615 32.297 31.700 -0.031 0.000 0.820 156 S N -1.044 114.796 115.700 0.232 0.000 2.556 156 S HA 0.273 4.743 4.470 0.001 0.000 0.280 156 S C 0.303 174.948 174.600 0.074 0.000 1.141 156 S CA -0.392 57.874 58.200 0.109 0.000 0.883 156 S CB 0.538 63.823 63.200 0.141 0.000 1.103 156 S HN 0.423 nan 8.310 nan 0.000 0.453 157 T N -1.660 112.844 114.554 -0.084 0.000 3.400 157 T HA 0.164 4.515 4.350 0.001 0.000 0.254 157 T C 0.539 175.332 174.700 0.155 0.000 1.153 157 T CA 0.749 62.772 62.100 -0.129 0.000 1.012 157 T CB -0.969 67.778 68.868 -0.200 0.000 0.994 157 T HN 0.926 nan 8.240 nan 0.000 0.555 158 E N -0.555 119.746 120.200 0.168 0.000 3.254 158 E HA 0.328 4.678 4.350 0.001 0.000 0.184 158 E C -1.407 175.248 176.600 0.092 0.000 0.967 158 E CA -0.766 55.709 56.400 0.126 0.000 1.311 158 E CB 0.389 30.130 29.700 0.068 0.000 1.071 158 E HN 0.201 nan 8.360 nan 0.000 0.456 159 D N 0.568 121.047 120.400 0.132 0.000 2.819 159 D HA 0.377 5.018 4.640 0.001 0.000 0.232 159 D C -1.597 174.681 176.300 -0.037 0.000 1.160 159 D CA -0.676 53.316 54.000 -0.012 0.000 0.858 159 D CB 2.635 43.396 40.800 -0.064 0.000 1.610 159 D HN 0.026 nan 8.370 nan 0.000 0.481 160 V N 3.206 123.024 119.914 -0.160 0.000 2.443 160 V HA 0.411 4.531 4.120 0.001 0.000 0.293 160 V C -1.344 174.706 176.094 -0.073 0.000 1.021 160 V CA -0.406 61.806 62.300 -0.148 0.000 0.848 160 V CB 0.504 32.220 31.823 -0.178 0.000 0.998 160 V HN 0.421 nan 8.190 nan 0.000 0.424 161 Y N 3.852 124.215 120.300 0.104 0.000 2.568 161 Y HA 0.821 5.372 4.550 0.001 0.000 0.327 161 Y C -0.069 176.002 175.900 0.286 0.000 1.163 161 Y CA -0.996 57.226 58.100 0.204 0.000 1.219 161 Y CB 1.575 40.147 38.460 0.186 0.000 1.308 161 Y HN 0.718 nan 8.280 nan 0.000 0.503 162 D N -1.167 119.542 120.400 0.514 0.000 2.769 162 D HA 0.184 4.825 4.640 0.001 0.000 0.219 162 D C -1.716 174.723 176.300 0.232 0.000 1.245 162 D CA -0.626 53.607 54.000 0.388 0.000 0.801 162 D CB 0.648 41.659 40.800 0.351 0.000 1.598 162 D HN 0.598 nan 8.370 nan 0.000 0.485 163 c N 2.041 120.648 118.600 0.013 0.000 2.285 163 c HA 0.632 5.202 4.570 0.001 0.000 0.335 163 c C 0.251 174.168 174.090 -0.289 0.000 1.267 163 c CA -0.493 55.591 56.329 -0.408 0.000 1.762 163 c CB -0.612 41.516 42.510 -0.637 0.000 2.365 163 c HN 0.558 nan 8.230 nan 0.000 0.527 164 R N 4.971 125.286 120.500 -0.309 0.000 2.255 164 R HA 0.658 4.999 4.340 0.001 0.000 0.326 164 R C -1.375 174.745 176.300 -0.299 0.000 0.986 164 R CA -0.323 55.638 56.100 -0.231 0.000 0.847 164 R CB 0.986 31.193 30.300 -0.155 0.000 1.111 164 R HN 0.680 nan 8.270 nan 0.000 0.452 165 V N 4.414 124.169 119.914 -0.265 0.000 2.417 165 V HA 0.327 4.448 4.120 0.001 0.000 0.291 165 V C -0.426 175.534 176.094 -0.223 0.000 1.024 165 V CA -0.694 61.431 62.300 -0.291 0.000 0.861 165 V CB 1.686 33.323 31.823 -0.309 0.000 0.985 165 V HN 0.810 nan 8.190 nan 0.000 0.436 166 E N 3.837 123.899 120.200 -0.231 0.000 2.176 166 E HA 0.540 4.891 4.350 0.001 0.000 0.267 166 E C -1.125 175.336 176.600 -0.233 0.000 0.893 166 E CA -0.559 55.723 56.400 -0.197 0.000 0.761 166 E CB 1.893 31.481 29.700 -0.188 0.000 1.133 166 E HN 0.723 nan 8.360 nan 0.000 0.409 167 H N 2.934 121.819 119.070 -0.308 0.000 2.996 167 H HA 0.063 4.619 4.556 0.001 0.000 0.368 167 H C -0.078 175.129 175.328 -0.201 0.000 1.185 167 H CA -0.643 55.181 56.048 -0.374 0.000 1.160 167 H CB 0.870 30.437 29.762 -0.325 0.000 1.820 167 H HN 0.682 nan 8.280 nan 0.000 0.547 168 W N 2.512 123.494 121.300 -0.531 0.000 2.331 168 W HA -0.084 4.576 4.660 0.001 0.000 0.291 168 W C 1.854 178.379 176.519 0.010 0.000 1.214 168 W CA 1.537 58.742 57.345 -0.234 0.000 1.228 168 W CB -1.093 28.195 29.460 -0.286 0.000 1.135 168 W HN 0.776 nan 8.180 nan 0.000 0.537 169 G N -0.037 109.065 108.800 0.503 0.000 2.776 169 G HA2 0.155 4.115 3.960 0.001 0.000 0.209 169 G HA3 0.155 4.115 3.960 0.001 0.000 0.209 169 G C 0.431 175.452 174.900 0.201 0.000 1.145 169 G CA -0.098 45.218 45.100 0.360 0.000 0.791 169 G HN -0.000 nan 8.290 nan 0.000 0.530 170 L N -0.167 121.157 121.223 0.168 0.000 2.331 170 L HA 0.383 4.723 4.340 0.001 0.000 0.275 170 L C 0.442 177.345 176.870 0.054 0.000 1.022 170 L CA -0.994 53.890 54.840 0.073 0.000 0.812 170 L CB 1.801 43.877 42.059 0.029 0.000 1.257 170 L HN -0.063 nan 8.230 nan 0.000 0.435 171 D N 0.812 121.229 120.400 0.029 0.000 2.120 171 D HA -0.048 4.593 4.640 0.001 0.000 0.202 171 D C 0.273 176.578 176.300 0.009 0.000 0.972 171 D CA 1.209 55.222 54.000 0.021 0.000 0.837 171 D CB 0.537 41.343 40.800 0.011 0.000 0.989 171 D HN 0.690 nan 8.370 nan 0.000 0.469 172 E N 0.327 120.523 120.200 -0.006 0.000 2.416 172 E HA 0.534 4.885 4.350 0.001 0.000 0.273 172 E C -2.917 173.661 176.600 -0.036 0.000 0.935 172 E CA -2.210 54.178 56.400 -0.019 0.000 0.784 172 E CB 1.533 31.219 29.700 -0.023 0.000 1.301 172 E HN -0.314 nan 8.360 nan 0.000 0.454 173 P HA -0.024 nan 4.420 nan 0.000 0.261 173 P C -0.796 176.457 177.300 -0.079 0.000 1.183 173 P CA 0.082 63.137 63.100 -0.074 0.000 0.761 173 P CB 0.333 31.988 31.700 -0.075 0.000 0.785 174 L N 4.635 125.801 121.223 -0.096 0.000 2.331 174 L HA 0.368 4.708 4.340 0.001 0.000 0.278 174 L C -0.313 176.493 176.870 -0.106 0.000 1.106 174 L CA -0.527 54.257 54.840 -0.094 0.000 0.824 174 L CB 0.374 42.370 42.059 -0.105 0.000 1.142 174 L HN 0.318 nan 8.230 nan 0.000 0.443 175 L N 5.779 126.950 121.223 -0.088 0.000 2.442 175 L HA 0.377 4.718 4.340 0.001 0.000 0.261 175 L C -0.946 175.893 176.870 -0.051 0.000 1.000 175 L CA -0.594 54.197 54.840 -0.083 0.000 0.882 175 L CB 0.590 42.596 42.059 -0.089 0.000 1.207 175 L HN 0.482 nan 8.230 nan 0.000 0.443 176 K N 3.185 123.572 120.400 -0.023 0.000 2.234 176 K HA 0.314 4.634 4.320 0.001 0.000 0.282 176 K C -0.527 176.178 176.600 0.175 0.000 1.039 176 K CA -0.321 55.998 56.287 0.052 0.000 0.928 176 K CB 1.141 33.664 32.500 0.037 0.000 1.039 176 K HN 0.618 nan 8.250 nan 0.000 0.470 177 H N 0.498 119.615 119.070 0.078 0.000 2.488 177 H HA 0.345 4.901 4.556 0.001 0.000 0.347 177 H C -1.028 174.430 175.328 0.217 0.000 1.174 177 H CA -0.692 55.424 56.048 0.114 0.000 1.307 177 H CB 1.199 30.978 29.762 0.030 0.000 1.517 177 H HN 0.596 nan 8.280 nan 0.000 0.554 178 W N 2.595 123.876 121.300 -0.032 0.000 3.707 178 W HA 0.149 4.809 4.660 0.001 0.000 0.294 178 W C -1.639 174.800 176.519 -0.134 0.000 1.248 178 W CA -0.562 56.751 57.345 -0.054 0.000 1.217 178 W CB 1.158 30.637 29.460 0.031 0.000 1.306 178 W HN 0.575 nan 8.180 nan 0.000 0.532 179 E N 6.037 125.461 120.200 -1.293 0.000 2.931 179 E HA 0.053 4.403 4.350 0.001 0.000 0.327 179 E C 0.296 175.919 176.600 -1.629 0.000 1.078 179 E CA 0.111 55.835 56.400 -1.127 0.000 0.974 179 E CB -1.441 27.779 29.700 -0.799 0.000 1.338 179 E HN 0.952 nan 8.360 nan 0.000 0.395 180 F N -0.099 118.767 119.950 -1.808 0.000 2.719 180 F HA -0.473 4.055 4.527 0.001 0.000 0.526 180 F C 0.120 175.650 175.800 -0.450 0.000 0.518 180 F CA 2.012 59.573 58.000 -0.731 0.000 0.691 180 F CB -2.007 36.870 39.000 -0.206 0.000 1.566 180 F HN 0.351 nan 8.300 nan 0.000 0.253 181 D N 0.000 119.845 120.400 -0.924 0.000 6.856 181 D HA 0.000 4.640 4.640 0.001 0.000 0.175 181 D CA 0.000 53.677 54.000 -0.539 0.000 0.868 181 D CB 0.000 40.614 40.800 -0.311 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683