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 3c4o_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQMKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLK cFDVDGYSST GFYRGMAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 G N -1.684 107.119 108.800 0.005 0.000 2.828 2 G HA2 0.328 4.289 3.960 0.001 0.000 0.463 2 G HA3 0.328 4.289 3.960 0.001 0.000 0.463 2 G C 0.428 175.333 174.900 0.009 0.000 1.394 2 G CA 0.216 45.321 45.100 0.009 0.000 0.862 2 G HN 2.228 nan 8.290 nan 0.000 0.540 3 V N -1.797 118.126 119.914 0.015 0.000 3.596 3 V HA 0.818 4.939 4.120 0.001 0.000 0.288 3 V C 1.331 177.441 176.094 0.026 0.000 1.021 3 V CA 0.192 62.497 62.300 0.007 0.000 1.020 3 V CB 1.157 32.985 31.823 0.010 0.000 1.243 3 V HN 1.644 nan 8.190 nan 0.000 0.433 4 M N 2.912 122.522 119.600 0.017 0.000 2.249 4 M HA 0.439 4.920 4.480 0.001 0.000 0.340 4 M C 0.075 176.423 176.300 0.079 0.000 1.166 4 M CA 1.080 56.410 55.300 0.050 0.000 1.115 4 M CB -0.068 32.548 32.600 0.027 0.000 1.606 4 M HN 1.295 nan 8.290 nan 0.000 0.448 5 T N 1.102 115.719 114.554 0.105 0.000 2.865 5 T HA 0.668 5.018 4.350 0.001 0.000 0.294 5 T C 0.808 175.589 174.700 0.136 0.000 1.119 5 T CA -0.565 61.601 62.100 0.110 0.000 1.007 5 T CB 1.164 70.083 68.868 0.085 0.000 1.225 5 T HN 0.648 nan 8.240 nan 0.000 0.515 6 G N 0.136 109.002 108.800 0.111 0.000 2.422 6 G HA2 0.037 3.997 3.960 0.001 0.000 0.218 6 G HA3 0.037 3.997 3.960 0.001 0.000 0.218 6 G C 1.643 176.650 174.900 0.179 0.000 1.146 6 G CA 0.948 46.127 45.100 0.132 0.000 0.769 6 G HN 1.169 nan 8.290 nan 0.000 0.547 7 A N 0.930 123.822 122.820 0.120 0.000 1.877 7 A HA -0.027 4.293 4.320 0.001 0.000 0.216 7 A C 2.316 179.963 177.584 0.106 0.000 1.186 7 A CA 1.997 54.092 52.037 0.097 0.000 0.620 7 A CB -0.357 18.680 19.000 0.061 0.000 0.822 7 A HN 0.388 nan 8.150 nan 0.000 0.443 8 K N -1.651 118.821 120.400 0.119 0.000 2.097 8 K HA -0.076 4.244 4.320 0.001 0.000 0.205 8 K C 1.766 178.458 176.600 0.152 0.000 1.050 8 K CA 1.413 57.764 56.287 0.107 0.000 0.938 8 K CB -0.325 32.239 32.500 0.107 0.000 0.718 8 K HN 0.490 nan 8.250 nan 0.000 0.442 9 F N 2.122 122.132 119.950 0.101 0.000 2.126 9 F HA -0.236 4.292 4.527 0.001 0.000 0.299 9 F C 2.081 177.942 175.800 0.102 0.000 1.096 9 F CA 1.611 59.707 58.000 0.160 0.000 1.255 9 F CB -0.368 38.707 39.000 0.126 0.000 0.997 9 F HN -0.090 nan 8.300 nan 0.000 0.479 10 T N -0.332 114.316 114.554 0.155 0.000 2.821 10 T HA -0.218 4.133 4.350 0.001 0.000 0.267 10 T C 1.883 176.557 174.700 -0.042 0.000 1.046 10 T CA 1.444 63.574 62.100 0.050 0.000 1.139 10 T CB -0.300 68.641 68.868 0.122 0.000 0.871 10 T HN 0.421 nan 8.240 nan 0.000 0.454 11 Q N 0.042 119.825 119.800 -0.028 0.000 2.172 11 Q HA 0.045 4.385 4.340 0.001 0.000 0.200 11 Q C 0.368 176.294 176.000 -0.123 0.000 0.964 11 Q CA 0.572 56.343 55.803 -0.053 0.000 0.855 11 Q CB -0.105 28.616 28.738 -0.028 0.000 0.918 11 Q HN 0.484 nan 8.270 nan 0.000 0.444 12 I N 1.918 122.366 120.570 -0.204 0.000 2.588 12 I HA -0.014 4.157 4.170 0.001 0.000 0.283 12 I C -0.198 175.701 176.117 -0.364 0.000 1.119 12 I CA 0.371 61.465 61.300 -0.342 0.000 1.419 12 I CB 0.993 38.645 38.000 -0.579 0.000 1.394 12 I HN 0.203 nan 8.210 nan 0.000 0.562 13 Q N 4.717 124.330 119.800 -0.311 0.000 2.413 13 Q HA 0.478 4.818 4.340 0.001 0.000 0.276 13 Q C -1.091 174.764 176.000 -0.242 0.000 1.099 13 Q CA -0.881 54.789 55.803 -0.221 0.000 0.814 13 Q CB 2.359 31.055 28.738 -0.069 0.000 1.379 13 Q HN 0.333 nan 8.270 nan 0.000 0.436 14 F N 0.797 120.692 119.950 -0.092 0.000 2.629 14 F HA 0.178 4.706 4.527 0.001 0.000 0.369 14 F C 1.639 177.377 175.800 -0.103 0.000 1.125 14 F CA 2.081 60.014 58.000 -0.111 0.000 1.330 14 F CB 0.383 39.373 39.000 -0.017 0.000 1.071 14 F HN 0.875 nan 8.300 nan 0.000 0.595 15 G N 2.374 111.140 108.800 -0.057 0.000 2.195 15 G HA2 -0.287 3.674 3.960 0.001 0.000 0.246 15 G HA3 -0.287 3.674 3.960 0.001 0.000 0.246 15 G C 0.205 175.113 174.900 0.013 0.000 0.984 15 G CA -0.245 44.866 45.100 0.018 0.000 0.633 15 G HN 0.488 nan 8.290 nan 0.000 0.525 16 M N 2.070 121.645 119.600 -0.041 0.000 2.241 16 M HA 0.421 4.902 4.480 0.001 0.000 0.335 16 M C 1.492 177.843 176.300 0.085 0.000 1.122 16 M CA 0.545 55.834 55.300 -0.017 0.000 1.164 16 M CB 0.743 33.285 32.600 -0.098 0.000 1.459 16 M HN 0.433 nan 8.290 nan 0.000 0.461 17 T N -0.942 113.661 114.554 0.081 0.000 2.816 17 T HA 0.310 4.660 4.350 0.001 0.000 0.282 17 T C 1.027 175.797 174.700 0.115 0.000 0.993 17 T CA -0.640 61.522 62.100 0.103 0.000 0.994 17 T CB 0.972 69.851 68.868 0.019 0.000 1.025 17 T HN 0.666 nan 8.240 nan 0.000 0.529 18 R N -0.004 120.444 120.500 -0.087 0.000 2.096 18 R HA -0.165 4.175 4.340 0.001 0.000 0.240 18 R C 2.603 178.854 176.300 -0.081 0.000 1.139 18 R CA 1.822 57.783 56.100 -0.233 0.000 0.952 18 R CB -0.454 29.549 30.300 -0.495 0.000 0.854 18 R HN 0.667 nan 8.270 nan 0.000 0.436 19 Q N 0.892 120.648 119.800 -0.073 0.000 2.124 19 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 19 Q C 1.879 177.855 176.000 -0.040 0.000 0.977 19 Q CA 1.670 57.442 55.803 -0.050 0.000 0.850 19 Q CB 0.028 28.740 28.738 -0.043 0.000 0.901 19 Q HN 0.359 nan 8.270 nan 0.000 0.429 20 Q N -1.129 118.650 119.800 -0.036 0.000 2.084 20 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 20 Q C 2.063 178.013 176.000 -0.084 0.000 0.978 20 Q CA 1.650 57.423 55.803 -0.050 0.000 0.844 20 Q CB 0.013 28.724 28.738 -0.045 0.000 0.898 20 Q HN 0.270 nan 8.270 nan 0.000 0.426 21 V N 1.112 120.969 119.914 -0.095 0.000 2.295 21 V HA -0.273 3.848 4.120 0.001 0.000 0.246 21 V C 2.205 178.235 176.094 -0.107 0.000 1.049 21 V CA 1.600 63.786 62.300 -0.190 0.000 1.024 21 V CB -0.517 31.195 31.823 -0.186 0.000 0.648 21 V HN 0.349 nan 8.190 nan 0.000 0.447 22 L N -0.221 120.975 121.223 -0.045 0.000 2.083 22 L HA -0.197 4.143 4.340 0.001 0.000 0.209 22 L C 2.356 179.210 176.870 -0.026 0.000 1.083 22 L CA 1.548 56.376 54.840 -0.020 0.000 0.752 22 L CB -0.769 41.280 42.059 -0.017 0.000 0.899 22 L HN 0.339 nan 8.230 nan 0.000 0.433 23 D N 0.158 120.536 120.400 -0.036 0.000 2.144 23 D HA -0.137 4.504 4.640 0.001 0.000 0.199 23 D C 2.265 178.547 176.300 -0.030 0.000 0.984 23 D CA 1.299 55.281 54.000 -0.030 0.000 0.834 23 D CB -0.006 40.775 40.800 -0.031 0.000 0.955 23 D HN 0.329 nan 8.370 nan 0.000 0.465 24 I N 0.745 121.287 120.570 -0.046 0.000 2.277 24 I HA -0.147 4.023 4.170 0.001 0.000 0.243 24 I C 2.417 178.525 176.117 -0.015 0.000 1.094 24 I CA 0.803 62.079 61.300 -0.040 0.000 1.393 24 I CB -0.143 37.812 38.000 -0.074 0.000 1.078 24 I HN -0.094 nan 8.210 nan 0.000 0.417 25 A N 0.557 123.370 122.820 -0.012 0.000 1.930 25 A HA 0.200 4.520 4.320 0.001 0.000 0.217 25 A C 1.408 179.006 177.584 0.022 0.000 1.175 25 A CA 1.177 53.235 52.037 0.035 0.000 0.627 25 A CB -0.789 18.258 19.000 0.078 0.000 0.815 25 A HN 0.585 nan 8.150 nan 0.000 0.443 26 G N -2.183 106.621 108.800 0.006 0.000 3.383 26 G HA2 0.277 4.238 3.960 0.001 0.000 0.685 26 G HA3 0.277 4.238 3.960 0.001 0.000 0.685 26 G C 0.596 175.494 174.900 -0.003 0.000 1.104 26 G CA 0.185 45.284 45.100 -0.001 0.000 0.957 26 G HN 1.331 nan 8.290 nan 0.000 0.461 27 A N 1.921 124.738 122.820 -0.007 0.000 2.024 27 A HA -0.038 4.282 4.320 0.001 0.000 0.220 27 A C 2.234 179.810 177.584 -0.013 0.000 1.164 27 A CA 2.174 54.207 52.037 -0.007 0.000 0.643 27 A CB -0.160 18.835 19.000 -0.009 0.000 0.806 27 A HN 1.379 nan 8.150 nan 0.000 0.451 28 E N 0.173 120.363 120.200 -0.017 0.000 2.418 28 E HA -0.147 4.203 4.350 0.001 0.000 0.197 28 E C 0.537 177.113 176.600 -0.041 0.000 1.026 28 E CA 0.989 57.374 56.400 -0.025 0.000 0.862 28 E CB -0.527 29.159 29.700 -0.022 0.000 0.799 28 E HN 0.622 nan 8.360 nan 0.000 0.518 29 N N 0.137 118.811 118.700 -0.042 0.000 2.353 29 N HA 0.051 4.792 4.740 0.001 0.000 0.185 29 N C -0.041 175.419 175.510 -0.082 0.000 1.098 29 N CA 0.217 53.224 53.050 -0.073 0.000 0.872 29 N CB 0.240 38.693 38.487 -0.057 0.000 0.970 29 N HN 0.144 nan 8.380 nan 0.000 0.467 30 c N 1.063 119.637 118.600 -0.043 0.000 2.470 30 c HA 0.589 5.159 4.570 0.001 0.000 0.341 30 c C 0.292 174.375 174.090 -0.012 0.000 1.190 30 c CA -0.898 55.414 56.329 -0.028 0.000 1.904 30 c CB 1.693 44.215 42.510 0.020 0.000 2.354 30 c HN 0.419 nan 8.230 nan 0.000 0.509 31 E N 0.096 120.295 120.200 -0.002 0.000 2.413 31 E HA 0.723 5.073 4.350 0.001 0.000 0.277 31 E C -1.331 175.305 176.600 0.059 0.000 0.958 31 E CA -0.372 56.049 56.400 0.036 0.000 0.779 31 E CB 2.121 31.863 29.700 0.069 0.000 1.278 31 E HN 0.556 nan 8.360 nan 0.000 0.456 32 T N 0.049 114.658 114.554 0.092 0.000 2.812 32 T HA 0.680 5.031 4.350 0.001 0.000 0.294 32 T C 0.047 174.826 174.700 0.133 0.000 1.159 32 T CA 0.608 62.781 62.100 0.122 0.000 1.008 32 T CB 1.082 69.993 68.868 0.072 0.000 1.289 32 T HN 1.411 nan 8.240 nan 0.000 0.514 33 G N 0.304 109.182 108.800 0.131 0.000 2.750 33 G HA2 0.318 4.279 3.960 0.001 0.000 0.228 33 G HA3 0.318 4.279 3.960 0.001 0.000 0.228 33 G C 0.939 175.898 174.900 0.099 0.000 1.367 33 G CA 0.378 45.533 45.100 0.092 0.000 0.871 33 G HN 2.309 nan 8.290 nan 0.000 0.560 34 G N -1.205 107.621 108.800 0.042 0.000 2.651 34 G HA2 -0.128 3.833 3.960 0.001 0.000 0.315 34 G HA3 -0.128 3.833 3.960 0.001 0.000 0.315 34 G C 1.709 176.569 174.900 -0.067 0.000 1.258 34 G CA 2.042 47.143 45.100 0.001 0.000 1.002 34 G HN 2.215 nan 8.290 nan 0.000 0.551 35 S N 0.184 115.781 115.700 -0.172 0.000 2.442 35 S HA 0.056 4.526 4.470 0.001 0.000 0.236 35 S C 1.626 175.882 174.600 -0.574 0.000 1.007 35 S CA 2.039 59.975 58.200 -0.440 0.000 0.965 35 S CB -0.213 62.565 63.200 -0.702 0.000 0.773 35 S HN 0.436 nan 8.310 nan 0.000 0.504 36 F N 1.061 120.974 119.950 -0.062 0.000 2.653 36 F HA 0.351 4.879 4.527 0.001 0.000 0.304 36 F C 1.764 177.560 175.800 -0.006 0.000 1.092 36 F CA -0.060 57.909 58.000 -0.051 0.000 1.279 36 F CB -0.230 38.749 39.000 -0.036 0.000 1.044 36 F HN 0.280 nan 8.300 nan 0.000 0.564 37 G N 1.949 110.807 108.800 0.097 0.000 2.614 37 G HA2 -0.439 3.522 3.960 0.001 0.000 0.303 37 G HA3 -0.439 3.522 3.960 0.001 0.000 0.303 37 G C 0.401 175.368 174.900 0.111 0.000 1.270 37 G CA 0.738 45.885 45.100 0.077 0.000 0.988 37 G HN 0.442 nan 8.290 nan 0.000 0.551 38 D N 0.289 120.754 120.400 0.108 0.000 2.336 38 D HA 0.419 5.059 4.640 0.001 0.000 0.228 38 D C 1.085 177.497 176.300 0.185 0.000 1.120 38 D CA 0.645 54.708 54.000 0.104 0.000 0.839 38 D CB 0.167 41.009 40.800 0.070 0.000 0.932 38 D HN 0.428 nan 8.370 nan 0.000 0.509 39 S N -0.223 115.621 115.700 0.241 0.000 2.652 39 S HA 0.461 4.932 4.470 0.001 0.000 0.270 39 S C 0.348 175.130 174.600 0.303 0.000 1.243 39 S CA -0.649 57.754 58.200 0.339 0.000 0.999 39 S CB 0.971 64.326 63.200 0.258 0.000 0.973 39 S HN 0.175 nan 8.310 nan 0.000 0.544 40 I N 1.716 122.523 120.570 0.394 0.000 2.378 40 I HA 0.289 4.459 4.170 0.001 0.000 0.291 40 I C -0.586 175.631 176.117 0.167 0.000 0.992 40 I CA -0.408 61.064 61.300 0.288 0.000 1.154 40 I CB 1.278 39.525 38.000 0.410 0.000 1.315 40 I HN 0.622 nan 8.210 nan 0.000 0.448 41 H N 5.529 124.489 119.070 -0.182 0.000 2.589 41 H HA 0.518 5.075 4.556 0.001 0.000 0.335 41 H C -1.450 173.746 175.328 -0.220 0.000 1.019 41 H CA -0.370 55.429 56.048 -0.414 0.000 1.213 41 H CB 1.205 30.191 29.762 -1.294 0.000 1.472 41 H HN 0.608 nan 8.280 nan 0.000 0.508 42 c N 6.105 124.435 118.600 -0.450 0.000 2.369 42 c HA 0.484 5.055 4.570 0.001 0.000 0.322 42 c C 0.109 173.998 174.090 -0.335 0.000 1.258 42 c CA -0.915 55.261 56.329 -0.255 0.000 1.487 42 c CB 0.512 43.026 42.510 0.006 0.000 2.165 42 c HN 0.841 nan 8.230 nan 0.000 0.483 43 R N 1.493 121.808 120.500 -0.307 0.000 2.390 43 R HA 0.507 4.847 4.340 0.001 0.000 0.291 43 R C 0.827 177.019 176.300 -0.181 0.000 1.070 43 R CA 0.075 55.992 56.100 -0.304 0.000 1.014 43 R CB 1.050 31.049 30.300 -0.501 0.000 1.007 43 R HN 0.954 nan 8.270 nan 0.000 0.466 44 G N 1.314 110.031 108.800 -0.138 0.000 2.773 44 G HA2 0.087 4.048 3.960 0.001 0.000 0.186 44 G HA3 0.087 4.048 3.960 0.001 0.000 0.186 44 G C -0.348 174.521 174.900 -0.050 0.000 1.411 44 G CA -0.515 44.540 45.100 -0.075 0.000 1.054 44 G HN 0.750 nan 8.290 nan 0.000 0.579 45 H N -0.325 118.759 119.070 0.023 0.000 2.757 45 H HA 0.468 5.025 4.556 0.001 0.000 0.370 45 H C 0.457 175.839 175.328 0.090 0.000 1.172 45 H CA -0.160 55.914 56.048 0.043 0.000 1.426 45 H CB 0.070 29.829 29.762 -0.005 0.000 1.438 45 H HN 0.494 nan 8.280 nan 0.000 0.612 46 A N 1.193 124.094 122.820 0.135 0.000 2.498 46 A HA 0.493 4.814 4.320 0.001 0.000 0.239 46 A C 0.132 177.629 177.584 -0.145 0.000 1.068 46 A CA 0.277 52.255 52.037 -0.099 0.000 0.766 46 A CB -0.492 18.432 19.000 -0.127 0.000 1.003 46 A HN 1.064 nan 8.150 nan 0.000 0.497 47 A N 2.142 124.788 122.820 -0.290 0.000 2.459 47 A HA 0.737 5.058 4.320 0.001 0.000 0.296 47 A C 0.783 178.168 177.584 -0.331 0.000 1.039 47 A CA 0.386 52.262 52.037 -0.270 0.000 0.698 47 A CB 0.519 19.352 19.000 -0.278 0.000 1.261 47 A HN 2.853 nan 8.150 nan 0.000 0.405 48 G N 1.743 110.300 108.800 -0.405 0.000 2.634 48 G HA2 -0.317 3.643 3.960 0.001 0.000 0.309 48 G HA3 -0.317 3.643 3.960 0.001 0.000 0.309 48 G C 0.499 175.294 174.900 -0.173 0.000 1.265 48 G CA 1.134 45.986 45.100 -0.414 0.000 0.998 48 G HN 1.057 nan 8.290 nan 0.000 0.551 49 D N -0.860 119.496 120.400 -0.074 0.000 2.358 49 D HA 0.440 5.081 4.640 0.001 0.000 0.224 49 D C 0.390 176.692 176.300 0.002 0.000 1.123 49 D CA 0.329 54.315 54.000 -0.023 0.000 0.833 49 D CB 0.061 40.887 40.800 0.044 0.000 0.946 49 D HN 0.388 nan 8.370 nan 0.000 0.505 50 Y N -1.027 119.112 120.300 -0.268 0.000 3.116 50 Y HA 0.410 4.961 4.550 0.001 0.000 0.246 50 Y C -1.470 174.055 175.900 -0.626 0.000 2.345 50 Y CA -0.861 57.063 58.100 -0.293 0.000 0.907 50 Y CB 0.694 39.148 38.460 -0.009 0.000 1.811 50 Y HN -0.276 nan 8.280 nan 0.000 0.461 51 Y N 0.296 120.369 120.300 -0.379 0.000 2.562 51 Y HA 0.679 5.230 4.550 0.001 0.000 0.345 51 Y C -0.013 175.800 175.900 -0.146 0.000 1.045 51 Y CA -1.258 56.623 58.100 -0.366 0.000 1.028 51 Y CB 1.399 39.536 38.460 -0.538 0.000 1.297 51 Y HN 0.598 nan 8.280 nan 0.000 0.463 52 A N 1.923 124.593 122.820 -0.251 0.000 2.507 52 A HA 0.452 4.772 4.320 0.001 0.000 0.235 52 A C -1.107 176.412 177.584 -0.108 0.000 1.070 52 A CA 0.371 52.212 52.037 -0.326 0.000 0.768 52 A CB -0.443 18.119 19.000 -0.730 0.000 1.011 52 A HN 0.826 nan 8.150 nan 0.000 0.502 53 Y N -2.721 117.502 120.300 -0.128 0.000 2.713 53 Y HA 0.709 5.260 4.550 0.001 0.000 0.335 53 Y C -0.475 175.311 175.900 -0.189 0.000 1.222 53 Y CA -0.932 57.058 58.100 -0.183 0.000 1.061 53 Y CB 0.688 39.057 38.460 -0.152 0.000 1.314 53 Y HN 1.069 nan 8.280 nan 0.000 0.453 54 A N 0.697 123.495 122.820 -0.036 0.000 2.380 54 A HA 0.889 5.210 4.320 0.001 0.000 0.315 54 A C -1.166 176.284 177.584 -0.224 0.000 1.101 54 A CA -0.794 51.150 52.037 -0.155 0.000 0.771 54 A CB 1.555 20.469 19.000 -0.142 0.000 1.287 54 A HN 0.792 nan 8.150 nan 0.000 0.436 55 T N 1.476 115.847 114.554 -0.306 0.000 2.879 55 T HA 0.609 4.959 4.350 0.001 0.000 0.290 55 T C -1.332 173.074 174.700 -0.490 0.000 0.993 55 T CA 0.030 61.987 62.100 -0.239 0.000 0.975 55 T CB 0.420 69.360 68.868 0.120 0.000 0.981 55 T HN 0.340 nan 8.240 nan 0.000 0.439 56 F N 1.439 121.422 119.950 0.056 0.000 2.467 56 F HA 0.668 5.195 4.527 0.001 0.000 0.336 56 F C 0.891 176.578 175.800 -0.188 0.000 1.123 56 F CA -0.870 57.048 58.000 -0.137 0.000 0.964 56 F CB 1.642 40.506 39.000 -0.226 0.000 1.136 56 F HN 0.688 nan 8.300 nan 0.000 0.447 57 G N 2.061 110.783 108.800 -0.130 0.000 2.410 57 G HA2 0.677 4.637 3.960 0.001 0.000 0.330 57 G HA3 0.677 4.637 3.960 0.001 0.000 0.330 57 G C -1.614 173.083 174.900 -0.337 0.000 1.142 57 G CA -0.387 44.664 45.100 -0.082 0.000 0.902 57 G HN 0.377 nan 8.290 nan 0.000 0.491 58 F N -0.951 119.056 119.950 0.095 0.000 2.593 58 F HA 0.363 4.890 4.527 0.001 0.000 0.320 58 F C 1.790 177.648 175.800 0.097 0.000 1.060 58 F CA -0.471 57.575 58.000 0.076 0.000 0.940 58 F CB 2.186 41.216 39.000 0.051 0.000 1.268 58 F HN 0.559 nan 8.300 nan 0.000 0.475 59 T N -2.677 112.037 114.554 0.267 0.000 2.881 59 T HA 0.084 4.434 4.350 0.001 0.000 0.270 59 T C 0.551 175.365 174.700 0.190 0.000 1.068 59 T CA 1.163 63.391 62.100 0.214 0.000 1.131 59 T CB -0.337 68.644 68.868 0.188 0.000 0.871 59 T HN 0.656 nan 8.240 nan 0.000 0.479 60 S N -0.891 114.921 115.700 0.186 0.000 2.703 60 S HA 0.706 5.177 4.470 0.001 0.000 0.273 60 S C 0.709 175.368 174.600 0.097 0.000 1.178 60 S CA -0.428 57.849 58.200 0.128 0.000 0.838 60 S CB 0.929 64.187 63.200 0.097 0.000 1.178 60 S HN 0.354 nan 8.310 nan 0.000 0.494 61 A N 0.014 122.867 122.820 0.056 0.000 2.218 61 A HA 0.718 5.038 4.320 0.001 0.000 0.209 61 A C 1.223 178.798 177.584 -0.016 0.000 1.168 61 A CA 0.572 52.618 52.037 0.015 0.000 0.804 61 A CB -1.253 17.758 19.000 0.018 0.000 0.834 61 A HN 1.544 nan 8.150 nan 0.000 0.482 62 A N -0.800 122.022 122.820 0.003 0.000 2.466 62 A HA 0.502 4.822 4.320 0.001 0.000 0.238 62 A C 1.606 179.166 177.584 -0.041 0.000 1.074 62 A CA 0.303 52.336 52.037 -0.008 0.000 0.774 62 A CB 0.053 19.063 19.000 0.017 0.000 1.015 62 A HN 1.126 nan 8.150 nan 0.000 0.498 63 A N 0.848 123.643 122.820 -0.042 0.000 1.972 63 A HA -0.110 4.210 4.320 0.001 0.000 0.219 63 A C 1.412 178.967 177.584 -0.048 0.000 1.169 63 A CA 1.897 53.897 52.037 -0.063 0.000 0.635 63 A CB -0.445 18.528 19.000 -0.044 0.000 0.810 63 A HN 0.901 nan 8.150 nan 0.000 0.446 64 D N -0.137 120.256 120.400 -0.011 0.000 2.328 64 D HA 0.356 4.996 4.640 0.001 0.000 0.221 64 D C 0.620 176.949 176.300 0.048 0.000 1.072 64 D CA 0.425 54.435 54.000 0.016 0.000 0.850 64 D CB -0.613 40.202 40.800 0.025 0.000 0.922 64 D HN 0.359 nan 8.370 nan 0.000 0.516 65 A N 0.644 123.491 122.820 0.045 0.000 2.466 65 A HA 0.347 4.668 4.320 0.001 0.000 0.238 65 A C 0.421 178.132 177.584 0.212 0.000 1.074 65 A CA -0.062 52.047 52.037 0.120 0.000 0.774 65 A CB 0.487 19.560 19.000 0.121 0.000 1.015 65 A HN 0.029 nan 8.150 nan 0.000 0.498 66 K N 0.876 121.408 120.400 0.220 0.000 2.259 66 K HA 0.434 4.755 4.320 0.001 0.000 0.249 66 K C -0.752 175.858 176.600 0.016 0.000 0.942 66 K CA -0.926 55.444 56.287 0.138 0.000 0.816 66 K CB 1.698 34.199 32.500 0.002 0.000 1.155 66 K HN 0.374 nan 8.250 nan 0.000 0.428 67 V N 3.574 123.378 119.914 -0.183 0.000 2.475 67 V HA -0.103 4.017 4.120 0.001 0.000 0.292 67 V C 0.862 176.786 176.094 -0.284 0.000 1.003 67 V CA 0.729 62.722 62.300 -0.511 0.000 1.120 67 V CB -0.201 31.307 31.823 -0.526 0.000 0.937 67 V HN 0.810 nan 8.190 nan 0.000 0.476 68 D N 1.944 122.282 120.400 -0.103 0.000 2.469 68 D HA 0.144 4.784 4.640 0.001 0.000 0.213 68 D C 0.420 177.086 176.300 0.611 0.000 1.135 68 D CA 0.024 54.153 54.000 0.214 0.000 0.834 68 D CB 0.786 41.707 40.800 0.201 0.000 1.009 68 D HN 0.417 nan 8.370 nan 0.000 0.507 69 S N -0.633 115.283 115.700 0.359 0.000 2.566 69 S HA 0.519 4.989 4.470 0.001 0.000 0.273 69 S C -1.680 172.980 174.600 0.101 0.000 1.157 69 S CA -0.804 57.619 58.200 0.373 0.000 0.938 69 S CB 0.999 64.277 63.200 0.131 0.000 1.087 69 S HN 0.058 nan 8.310 nan 0.000 0.474 70 K N 2.512 123.001 120.400 0.147 0.000 2.426 70 K HA 0.671 4.992 4.320 0.001 0.000 0.254 70 K C -1.188 175.564 176.600 0.252 0.000 0.936 70 K CA -0.710 55.628 56.287 0.084 0.000 0.801 70 K CB 2.037 34.454 32.500 -0.139 0.000 1.139 70 K HN 0.482 nan 8.250 nan 0.000 0.424 71 S N 2.037 117.848 115.700 0.185 0.000 2.548 71 S HA 0.441 4.912 4.470 0.001 0.000 0.286 71 S C -1.426 173.222 174.600 0.080 0.000 1.098 71 S CA -0.916 57.400 58.200 0.193 0.000 0.930 71 S CB 1.856 65.146 63.200 0.150 0.000 1.070 71 S HN 0.618 nan 8.310 nan 0.000 0.480 72 Q N 0.717 120.489 119.800 -0.048 0.000 2.377 72 Q HA 0.721 5.061 4.340 0.001 0.000 0.279 72 Q C -1.254 174.523 176.000 -0.373 0.000 1.049 72 Q CA -0.691 54.854 55.803 -0.429 0.000 0.825 72 Q CB 1.633 29.741 28.738 -1.049 0.000 1.401 72 Q HN 0.645 nan 8.270 nan 0.000 0.404 73 M N 2.324 121.484 119.600 -0.732 0.000 2.197 73 M HA 0.455 4.936 4.480 0.001 0.000 0.301 73 M C -1.189 174.884 176.300 -0.379 0.000 0.987 73 M CA -0.177 54.790 55.300 -0.555 0.000 0.921 73 M CB 1.071 33.254 32.600 -0.695 0.000 1.569 73 M HN 0.822 nan 8.290 nan 0.000 0.431 74 K N 2.858 123.195 120.400 -0.106 0.000 3.160 74 K HA -0.177 4.143 4.320 0.001 0.000 0.280 74 K C 0.108 176.753 176.600 0.074 0.000 1.154 74 K CA 0.593 56.918 56.287 0.064 0.000 0.822 74 K CB -1.743 30.719 32.500 -0.063 0.000 1.239 74 K HN 0.759 nan 8.250 nan 0.000 0.489 75 L N -0.250 120.940 121.223 -0.054 0.000 2.513 75 L HA 0.217 4.557 4.340 0.001 0.000 0.222 75 L C 0.575 177.435 176.870 -0.017 0.000 1.096 75 L CA 0.314 55.134 54.840 -0.034 0.000 0.857 75 L CB 0.224 42.170 42.059 -0.189 0.000 1.026 75 L HN 0.116 nan 8.230 nan 0.000 0.469 76 L N -0.460 120.722 121.223 -0.068 0.000 2.401 76 L HA 0.691 5.032 4.340 0.001 0.000 0.266 76 L C -0.509 176.126 176.870 -0.391 0.000 0.991 76 L CA -0.526 54.234 54.840 -0.133 0.000 0.818 76 L CB 2.122 44.112 42.059 -0.114 0.000 1.321 76 L HN -0.179 nan 8.230 nan 0.000 0.413 77 A N 3.030 125.595 122.820 -0.425 0.000 2.325 77 A HA 0.911 5.231 4.320 0.001 0.000 0.333 77 A C -2.509 174.798 177.584 -0.462 0.000 1.155 77 A CA -1.524 50.030 52.037 -0.805 0.000 0.814 77 A CB 0.579 19.345 19.000 -0.389 0.000 1.206 77 A HN 0.436 nan 8.150 nan 0.000 0.482 78 P HA 0.095 nan 4.420 nan 0.000 0.271 78 P C 0.782 178.028 177.300 -0.090 0.000 1.218 78 P CA 0.135 63.147 63.100 -0.147 0.000 0.780 78 P CB 1.125 32.821 31.700 -0.008 0.000 0.901 79 S N 1.809 117.492 115.700 -0.030 0.000 2.395 79 S HA 0.133 4.603 4.470 0.001 0.000 0.225 79 S C 0.950 175.551 174.600 0.002 0.000 1.027 79 S CA 0.596 58.787 58.200 -0.014 0.000 0.965 79 S CB -0.279 62.923 63.200 0.002 0.000 0.812 79 S HN 0.679 nan 8.310 nan 0.000 0.482 80 A N 1.671 124.502 122.820 0.018 0.000 2.969 80 A HA 0.615 4.936 4.320 0.001 0.000 0.303 80 A C -3.330 174.284 177.584 0.050 0.000 1.198 80 A CA -1.173 50.882 52.037 0.030 0.000 0.819 80 A CB 0.578 19.595 19.000 0.028 0.000 1.385 80 A HN 0.238 nan 8.150 nan 0.000 0.479 81 P HA 0.273 nan 4.420 nan 0.000 0.276 81 P C 0.756 178.110 177.300 0.090 0.000 1.253 81 P CA 0.473 63.635 63.100 0.103 0.000 0.766 81 P CB 0.991 32.771 31.700 0.133 0.000 0.845 82 T N -0.094 114.513 114.554 0.088 0.000 3.332 82 T HA 0.188 4.539 4.350 0.001 0.000 0.304 82 T C 0.238 174.985 174.700 0.079 0.000 0.971 82 T CA -0.340 61.804 62.100 0.073 0.000 0.954 82 T CB -0.449 68.453 68.868 0.057 0.000 1.175 82 T HN 0.078 nan 8.240 nan 0.000 0.519 83 L N 4.126 125.406 121.223 0.096 0.000 2.485 83 L HA 0.582 4.923 4.340 0.001 0.000 0.275 83 L C 0.248 177.172 176.870 0.091 0.000 1.207 83 L CA 1.016 55.914 54.840 0.097 0.000 0.855 83 L CB 0.678 42.800 42.059 0.105 0.000 1.114 83 L HN 0.580 nan 8.230 nan 0.000 0.485 84 T N 1.531 116.140 114.554 0.092 0.000 2.865 84 T HA 0.330 4.681 4.350 0.001 0.000 0.294 84 T C 0.595 175.354 174.700 0.097 0.000 1.119 84 T CA -0.504 61.643 62.100 0.079 0.000 1.007 84 T CB 0.776 69.683 68.868 0.065 0.000 1.225 84 T HN 0.554 nan 8.240 nan 0.000 0.515 85 L N 1.578 122.843 121.223 0.070 0.000 2.079 85 L HA 0.151 4.492 4.340 0.001 0.000 0.210 85 L C 2.726 179.675 176.870 0.132 0.000 1.081 85 L CA 2.621 57.509 54.840 0.080 0.000 0.752 85 L CB -1.464 40.614 42.059 0.031 0.000 0.896 85 L HN 0.948 nan 8.230 nan 0.000 0.433 86 A N -0.509 122.364 122.820 0.088 0.000 1.877 86 A HA -0.242 4.079 4.320 0.001 0.000 0.216 86 A C 2.320 179.949 177.584 0.074 0.000 1.186 86 A CA 2.045 54.124 52.037 0.071 0.000 0.620 86 A CB -0.507 18.521 19.000 0.047 0.000 0.822 86 A HN 0.521 nan 8.150 nan 0.000 0.443 87 K N -1.560 118.890 120.400 0.083 0.000 2.057 87 K HA -0.113 4.207 4.320 0.001 0.000 0.207 87 K C 1.802 178.447 176.600 0.076 0.000 1.049 87 K CA 1.508 57.836 56.287 0.068 0.000 0.931 87 K CB -0.370 32.173 32.500 0.072 0.000 0.714 87 K HN 0.516 nan 8.250 nan 0.000 0.440 88 F N 2.845 122.786 119.950 -0.014 0.000 2.161 88 F HA -0.189 4.339 4.527 0.001 0.000 0.300 88 F C 1.622 177.394 175.800 -0.047 0.000 1.089 88 F CA 1.377 59.358 58.000 -0.032 0.000 1.282 88 F CB -0.094 38.886 39.000 -0.032 0.000 1.010 88 F HN 0.022 nan 8.300 nan 0.000 0.485 89 N N 0.377 119.110 118.700 0.055 0.000 2.459 89 N HA -0.115 4.625 4.740 0.001 0.000 0.181 89 N C 1.511 176.948 175.510 -0.121 0.000 1.046 89 N CA 0.887 53.910 53.050 -0.046 0.000 0.904 89 N CB -0.275 38.245 38.487 0.055 0.000 0.964 89 N HN 0.575 nan 8.380 nan 0.000 0.444 90 Q N -0.018 119.722 119.800 -0.101 0.000 2.389 90 Q HA 0.099 4.440 4.340 0.001 0.000 0.204 90 Q C 0.039 175.951 176.000 -0.146 0.000 0.944 90 Q CA 0.170 55.916 55.803 -0.095 0.000 0.908 90 Q CB 0.612 29.321 28.738 -0.048 0.000 1.002 90 Q HN 0.048 nan 8.270 nan 0.000 0.493 91 V N 2.143 121.913 119.914 -0.240 0.000 2.614 91 V HA 0.120 4.241 4.120 0.001 0.000 0.291 91 V C 0.382 176.290 176.094 -0.310 0.000 1.049 91 V CA 0.072 62.205 62.300 -0.279 0.000 1.038 91 V CB 1.032 32.625 31.823 -0.383 0.000 0.980 91 V HN 0.256 nan 8.190 nan 0.000 0.481 92 T N 1.365 115.776 114.554 -0.239 0.000 2.893 92 T HA 0.610 4.960 4.350 0.001 0.000 0.293 92 T C -0.610 173.950 174.700 -0.233 0.000 1.027 92 T CA -0.776 61.189 62.100 -0.225 0.000 0.988 92 T CB 1.504 70.281 68.868 -0.153 0.000 1.043 92 T HN 0.261 nan 8.240 nan 0.000 0.461 93 V N 2.832 122.595 119.914 -0.252 0.000 2.694 93 V HA 0.402 4.522 4.120 0.001 0.000 0.306 93 V C 1.805 177.797 176.094 -0.170 0.000 1.054 93 V CA 1.819 63.967 62.300 -0.255 0.000 1.161 93 V CB 0.126 31.808 31.823 -0.236 0.000 0.916 93 V HN 1.560 nan 8.190 nan 0.000 0.490 94 G N 3.802 112.511 108.800 -0.153 0.000 2.232 94 G HA2 -0.224 3.737 3.960 0.001 0.000 0.226 94 G HA3 -0.224 3.737 3.960 0.001 0.000 0.226 94 G C 0.207 175.074 174.900 -0.055 0.000 0.996 94 G CA 0.069 45.117 45.100 -0.087 0.000 0.626 94 G HN 0.536 nan 8.290 nan 0.000 0.509 95 M N 2.494 122.053 119.600 -0.069 0.000 2.252 95 M HA 0.368 4.849 4.480 0.001 0.000 0.333 95 M C 1.597 177.934 176.300 0.062 0.000 1.111 95 M CA 0.924 56.214 55.300 -0.017 0.000 1.140 95 M CB 0.526 33.106 32.600 -0.033 0.000 1.538 95 M HN 0.493 nan 8.290 nan 0.000 0.448 96 T N -0.809 113.786 114.554 0.068 0.000 2.828 96 T HA 0.201 4.551 4.350 0.001 0.000 0.290 96 T C 1.029 175.814 174.700 0.142 0.000 1.019 96 T CA -0.660 61.497 62.100 0.095 0.000 1.031 96 T CB 0.995 69.883 68.868 0.034 0.000 1.001 96 T HN 0.803 nan 8.240 nan 0.000 0.531 97 R N 0.549 121.069 120.500 0.032 0.000 2.091 97 R HA -0.131 4.209 4.340 0.001 0.000 0.238 97 R C 2.495 178.768 176.300 -0.044 0.000 1.136 97 R CA 1.618 57.619 56.100 -0.164 0.000 0.959 97 R CB -1.072 28.941 30.300 -0.479 0.000 0.856 97 R HN 0.847 nan 8.270 nan 0.000 0.437 98 A N 0.740 123.542 122.820 -0.031 0.000 1.902 98 A HA -0.221 4.100 4.320 0.001 0.000 0.217 98 A C 2.074 179.665 177.584 0.012 0.000 1.181 98 A CA 1.524 53.554 52.037 -0.011 0.000 0.623 98 A CB -0.481 18.513 19.000 -0.011 0.000 0.818 98 A HN 0.513 nan 8.150 nan 0.000 0.443 99 Q N -0.607 119.207 119.800 0.022 0.000 2.084 99 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 99 Q C 2.156 178.174 176.000 0.030 0.000 0.978 99 Q CA 1.637 57.452 55.803 0.020 0.000 0.844 99 Q CB -0.346 28.401 28.738 0.014 0.000 0.898 99 Q HN 0.496 nan 8.270 nan 0.000 0.426 100 V N 0.930 120.886 119.914 0.070 0.000 2.295 100 V HA -0.255 3.865 4.120 0.001 0.000 0.246 100 V C 2.183 178.320 176.094 0.070 0.000 1.049 100 V CA 1.308 63.660 62.300 0.086 0.000 1.024 100 V CB -0.471 31.489 31.823 0.230 0.000 0.648 100 V HN 0.404 nan 8.190 nan 0.000 0.447 101 L N 0.085 121.347 121.223 0.065 0.000 2.083 101 L HA -0.159 4.182 4.340 0.001 0.000 0.209 101 L C 2.685 179.578 176.870 0.038 0.000 1.083 101 L CA 2.374 57.245 54.840 0.051 0.000 0.752 101 L CB -1.612 40.465 42.059 0.031 0.000 0.899 101 L HN 0.421 nan 8.230 nan 0.000 0.433 102 A N -1.101 121.736 122.820 0.027 0.000 2.019 102 A HA -0.156 4.165 4.320 0.001 0.000 0.219 102 A C 2.307 179.903 177.584 0.019 0.000 1.164 102 A CA 2.039 54.088 52.037 0.020 0.000 0.644 102 A CB -0.523 18.484 19.000 0.012 0.000 0.805 102 A HN 0.427 nan 8.150 nan 0.000 0.449 103 T N -0.735 113.830 114.554 0.018 0.000 2.894 103 T HA -0.009 4.342 4.350 0.001 0.000 0.258 103 T C 1.840 176.556 174.700 0.027 0.000 1.043 103 T CA 1.553 63.659 62.100 0.010 0.000 1.141 103 T CB -0.249 68.611 68.868 -0.014 0.000 0.873 103 T HN 0.595 nan 8.240 nan 0.000 0.449 104 V N -1.149 118.790 119.914 0.042 0.000 3.506 104 V HA 0.615 4.736 4.120 0.001 0.000 0.263 104 V C 0.849 176.981 176.094 0.065 0.000 1.203 104 V CA 0.375 62.713 62.300 0.064 0.000 1.133 104 V CB -0.849 31.023 31.823 0.082 0.000 0.802 104 V HN 0.557 nan 8.190 nan 0.000 0.459 105 G N 0.434 109.266 108.800 0.054 0.000 3.226 105 G HA2 -0.080 3.880 3.960 0.001 0.000 0.685 105 G HA3 -0.080 3.880 3.960 0.001 0.000 0.685 105 G C -0.264 174.666 174.900 0.051 0.000 1.207 105 G CA -0.014 45.116 45.100 0.051 0.000 0.877 105 G HN 0.115 nan 8.290 nan 0.000 0.585 106 Q N 0.576 120.400 119.800 0.041 0.000 2.364 106 Q HA -0.013 4.328 4.340 0.001 0.000 0.209 106 Q C 2.087 178.112 176.000 0.041 0.000 0.977 106 Q CA 1.716 57.541 55.803 0.037 0.000 0.885 106 Q CB 0.198 28.953 28.738 0.028 0.000 0.941 106 Q HN 1.219 nan 8.270 nan 0.000 0.464 107 G N -0.690 108.138 108.800 0.046 0.000 3.774 107 G HA2 0.145 4.106 3.960 0.001 0.000 0.287 107 G HA3 0.145 4.106 3.960 0.001 0.000 0.287 107 G C 0.796 175.734 174.900 0.063 0.000 1.030 107 G CA -0.220 44.907 45.100 0.045 0.000 0.824 107 G HN 0.109 nan 8.290 nan 0.000 0.518 108 S N -0.293 115.455 115.700 0.081 0.000 2.528 108 S HA 0.114 4.584 4.470 0.001 0.000 0.219 108 S C 0.781 175.474 174.600 0.155 0.000 0.985 108 S CA -0.057 58.214 58.200 0.117 0.000 0.914 108 S CB 0.115 63.377 63.200 0.103 0.000 0.776 108 S HN 0.453 nan 8.310 nan 0.000 0.526 109 c N 1.890 120.562 118.600 0.119 0.000 2.562 109 c HA 0.825 5.395 4.570 0.001 0.000 0.332 109 c C 0.545 174.711 174.090 0.126 0.000 1.201 109 c CA -1.026 55.376 56.329 0.122 0.000 1.803 109 c CB 1.353 43.926 42.510 0.106 0.000 2.328 109 c HN 0.476 nan 8.230 nan 0.000 0.500 110 T N -1.594 113.051 114.554 0.152 0.000 2.906 110 T HA 0.567 4.917 4.350 0.001 0.000 0.295 110 T C -0.654 174.147 174.700 0.169 0.000 1.075 110 T CA -0.353 61.820 62.100 0.122 0.000 1.005 110 T CB 1.283 70.187 68.868 0.060 0.000 1.136 110 T HN 0.546 nan 8.240 nan 0.000 0.498 111 T N 2.742 117.406 114.554 0.183 0.000 2.729 111 T HA 0.152 4.502 4.350 0.001 0.000 0.296 111 T C 0.042 174.924 174.700 0.305 0.000 0.928 111 T CA -0.512 61.744 62.100 0.259 0.000 1.045 111 T CB 0.412 69.446 68.868 0.277 0.000 0.902 111 T HN 0.697 nan 8.240 nan 0.000 0.500 112 W N 4.376 125.752 121.300 0.128 0.000 2.488 112 W HA 0.162 4.823 4.660 0.001 0.000 0.304 112 W C 0.675 177.260 176.519 0.111 0.000 1.175 112 W CA 0.513 57.908 57.345 0.082 0.000 1.365 112 W CB -0.388 29.121 29.460 0.081 0.000 1.131 112 W HN 0.596 nan 8.180 nan 0.000 0.520 113 S N -0.111 115.747 115.700 0.265 0.000 2.536 113 S HA 0.549 5.020 4.470 0.001 0.000 0.271 113 S C -1.294 173.433 174.600 0.212 0.000 1.134 113 S CA -0.855 57.431 58.200 0.145 0.000 0.897 113 S CB 2.651 65.789 63.200 -0.104 0.000 1.094 113 S HN 0.172 nan 8.310 nan 0.000 0.473 114 E N 1.482 121.846 120.200 0.273 0.000 2.274 114 E HA 0.463 4.813 4.350 0.001 0.000 0.269 114 E C -2.186 174.613 176.600 0.331 0.000 0.891 114 E CA -0.679 55.879 56.400 0.263 0.000 0.784 114 E CB 1.722 31.656 29.700 0.390 0.000 1.225 114 E HN 0.791 nan 8.360 nan 0.000 0.412 115 Y N 4.296 124.537 120.300 -0.098 0.000 2.386 115 Y HA 0.411 4.961 4.550 0.001 0.000 0.334 115 Y C -1.874 173.843 175.900 -0.304 0.000 1.002 115 Y CA -0.903 57.169 58.100 -0.046 0.000 1.068 115 Y CB 1.311 39.779 38.460 0.013 0.000 1.203 115 Y HN 0.521 nan 8.280 nan 0.000 0.443 116 Y N 8.037 128.240 120.300 -0.161 0.000 2.717 116 Y HA 0.293 4.844 4.550 0.001 0.000 0.329 116 Y C -1.844 173.771 175.900 -0.475 0.000 1.017 116 Y CA -2.335 55.598 58.100 -0.279 0.000 1.275 116 Y CB 0.817 39.255 38.460 -0.037 0.000 1.109 116 Y HN 0.524 nan 8.280 nan 0.000 0.511 117 P HA -0.098 nan 4.420 nan 0.000 0.226 117 P C 0.765 178.011 177.300 -0.090 0.000 1.153 117 P CA 1.060 63.823 63.100 -0.562 0.000 0.777 117 P CB 0.511 31.941 31.700 -0.451 0.000 0.794 118 A N -1.686 121.121 122.820 -0.022 0.000 2.564 118 A HA 0.166 4.487 4.320 0.001 0.000 0.279 118 A C 0.165 177.796 177.584 0.079 0.000 1.232 118 A CA -0.662 51.398 52.037 0.038 0.000 0.950 118 A CB -0.991 18.013 19.000 0.007 0.000 1.138 118 A HN 0.032 nan 8.150 nan 0.000 0.526 119 Y N 2.285 122.599 120.300 0.022 0.000 2.969 119 Y HA 0.053 4.603 4.550 0.001 0.000 0.339 119 Y C -0.858 175.046 175.900 0.008 0.000 1.272 119 Y CA -0.094 58.013 58.100 0.012 0.000 1.577 119 Y CB 0.754 39.255 38.460 0.068 0.000 1.234 119 Y HN 0.285 nan 8.280 nan 0.000 0.590 120 P HA 0.000 nan 4.420 nan 0.000 0.249 120 P C -0.021 176.965 177.300 -0.523 0.000 1.229 120 P CA 0.195 62.629 63.100 -1.110 0.000 0.788 120 P CB 0.241 31.437 31.700 -0.839 0.000 1.072 121 S N 0.826 116.374 115.700 -0.254 0.000 2.585 121 S HA 0.161 4.631 4.470 0.001 0.000 0.273 121 S C 1.427 175.982 174.600 -0.074 0.000 1.339 121 S CA 0.185 58.301 58.200 -0.141 0.000 1.028 121 S CB 0.425 63.584 63.200 -0.069 0.000 0.906 121 S HN 0.266 nan 8.310 nan 0.000 0.528 122 T N 1.609 116.143 114.554 -0.033 0.000 3.107 122 T HA 0.375 4.726 4.350 0.001 0.000 0.249 122 T C 0.628 175.382 174.700 0.092 0.000 1.096 122 T CA 0.207 62.376 62.100 0.114 0.000 1.012 122 T CB -0.318 68.599 68.868 0.081 0.000 0.977 122 T HN 0.801 nan 8.240 nan 0.000 0.527 123 A N 0.860 123.697 122.820 0.028 0.000 2.548 123 A HA 0.510 4.831 4.320 0.001 0.000 0.247 123 A C 1.698 179.279 177.584 -0.006 0.000 1.067 123 A CA 0.257 52.299 52.037 0.008 0.000 0.757 123 A CB -1.183 17.815 19.000 -0.003 0.000 0.996 123 A HN 1.491 nan 8.150 nan 0.000 0.504 124 G N 1.184 109.976 108.800 -0.014 0.000 2.159 124 G HA2 -0.110 3.850 3.960 0.001 0.000 0.256 124 G HA3 -0.110 3.850 3.960 0.001 0.000 0.256 124 G C 0.537 175.385 174.900 -0.088 0.000 0.977 124 G CA 0.228 45.306 45.100 -0.035 0.000 0.652 124 G HN 2.134 nan 8.290 nan 0.000 0.531 125 V N 2.442 122.292 119.914 -0.107 0.000 2.584 125 V HA 0.466 4.586 4.120 0.001 0.000 0.303 125 V C 1.001 177.002 176.094 -0.156 0.000 1.035 125 V CA 1.471 63.609 62.300 -0.271 0.000 1.172 125 V CB 0.608 32.231 31.823 -0.333 0.000 0.896 125 V HN 1.194 nan 8.190 nan 0.000 0.486 126 T N 5.784 120.252 114.554 -0.143 0.000 2.855 126 T HA 0.690 5.040 4.350 0.001 0.000 0.281 126 T C -0.817 173.919 174.700 0.060 0.000 1.007 126 T CA -0.815 61.307 62.100 0.037 0.000 1.009 126 T CB 1.622 70.561 68.868 0.119 0.000 0.983 126 T HN 0.916 nan 8.240 nan 0.000 0.455 127 L N 1.681 123.016 121.223 0.187 0.000 2.436 127 L HA 0.740 5.081 4.340 0.001 0.000 0.268 127 L C -0.943 176.178 176.870 0.418 0.000 0.974 127 L CA -0.242 54.738 54.840 0.233 0.000 0.826 127 L CB 2.494 44.637 42.059 0.140 0.000 1.291 127 L HN 0.817 nan 8.230 nan 0.000 0.406 128 S N 5.152 121.080 115.700 0.381 0.000 2.478 128 S HA 0.752 5.222 4.470 0.001 0.000 0.312 128 S C -0.755 174.181 174.600 0.561 0.000 1.094 128 S CA -0.502 58.018 58.200 0.533 0.000 1.081 128 S CB 1.034 64.450 63.200 0.359 0.000 1.007 128 S HN 0.544 nan 8.310 nan 0.000 0.475 129 L N 3.049 124.645 121.223 0.621 0.000 2.334 129 L HA 0.586 4.927 4.340 0.001 0.000 0.273 129 L C -0.101 177.034 176.870 0.442 0.000 1.013 129 L CA -0.839 54.282 54.840 0.468 0.000 0.816 129 L CB 1.462 43.754 42.059 0.389 0.000 1.278 129 L HN 0.366 nan 8.230 nan 0.000 0.431 130 K N 1.341 121.858 120.400 0.195 0.000 2.244 130 K HA 0.573 4.894 4.320 0.001 0.000 0.260 130 K C -1.418 174.943 176.600 -0.398 0.000 0.951 130 K CA -0.532 55.654 56.287 -0.168 0.000 0.826 130 K CB 1.769 34.012 32.500 -0.429 0.000 1.108 130 K HN 0.529 nan 8.250 nan 0.000 0.433 131 c N 2.903 121.213 118.600 -0.483 0.000 2.507 131 c HA 0.612 5.183 4.570 0.001 0.000 0.319 131 c C -0.766 172.997 174.090 -0.544 0.000 1.208 131 c CA -1.024 55.099 56.329 -0.343 0.000 1.619 131 c CB -0.174 42.320 42.510 -0.027 0.000 2.230 131 c HN 0.686 nan 8.230 nan 0.000 0.492 132 F N 1.433 121.397 119.950 0.024 0.000 2.546 132 F HA 0.454 4.981 4.527 0.001 0.000 0.320 132 F C 0.491 176.319 175.800 0.047 0.000 1.076 132 F CA -0.660 57.353 58.000 0.022 0.000 0.928 132 F CB 1.141 40.147 39.000 0.009 0.000 1.189 132 F HN 0.636 nan 8.300 nan 0.000 0.465 133 D N 0.370 120.914 120.400 0.239 0.000 2.414 133 D HA 0.034 4.674 4.640 0.001 0.000 0.251 133 D C 1.302 177.700 176.300 0.162 0.000 1.252 133 D CA -0.469 53.629 54.000 0.164 0.000 0.999 133 D CB 0.270 41.143 40.800 0.122 0.000 1.093 133 D HN 0.380 nan 8.370 nan 0.000 0.515 134 V N -0.357 119.624 119.914 0.112 0.000 2.317 134 V HA -0.225 3.896 4.120 0.001 0.000 0.251 134 V C 0.543 176.689 176.094 0.087 0.000 1.065 134 V CA 2.416 64.769 62.300 0.089 0.000 1.049 134 V CB -0.467 31.395 31.823 0.065 0.000 0.651 134 V HN 0.556 nan 8.190 nan 0.000 0.450 135 D N -1.024 119.432 120.400 0.094 0.000 2.538 135 D HA 0.252 4.892 4.640 0.001 0.000 0.231 135 D C 1.519 177.883 176.300 0.108 0.000 1.229 135 D CA 0.783 54.832 54.000 0.081 0.000 0.828 135 D CB 0.742 41.579 40.800 0.062 0.000 1.035 135 D HN 0.548 nan 8.370 nan 0.000 0.495 136 G N 0.136 109.037 108.800 0.167 0.000 2.408 136 G HA2 -0.173 3.787 3.960 0.001 0.000 0.215 136 G HA3 -0.173 3.787 3.960 0.001 0.000 0.215 136 G C 0.601 175.637 174.900 0.227 0.000 1.156 136 G CA 0.175 45.430 45.100 0.259 0.000 0.793 136 G HN 0.234 nan 8.290 nan 0.000 0.535 137 Y N 1.545 121.725 120.300 -0.200 0.000 2.346 137 Y HA 0.507 5.057 4.550 0.001 0.000 0.330 137 Y C -0.037 175.773 175.900 -0.149 0.000 1.178 137 Y CA -0.912 56.847 58.100 -0.567 0.000 1.331 137 Y CB 1.235 39.065 38.460 -1.050 0.000 1.253 137 Y HN 0.008 nan 8.280 nan 0.000 0.529 138 S N 2.765 117.940 115.700 -0.874 0.000 2.575 138 S HA 0.342 4.812 4.470 0.001 0.000 0.278 138 S C 0.112 174.074 174.600 -1.064 0.000 1.139 138 S CA -0.153 57.579 58.200 -0.780 0.000 0.954 138 S CB 0.886 63.867 63.200 -0.366 0.000 1.054 138 S HN 0.840 nan 8.310 nan 0.000 0.483 139 S N 2.223 117.485 115.700 -0.729 0.000 2.548 139 S HA 0.058 4.528 4.470 0.001 0.000 0.215 139 S C 1.179 175.719 174.600 -0.101 0.000 0.976 139 S CA 0.818 58.827 58.200 -0.319 0.000 0.908 139 S CB -0.279 62.892 63.200 -0.048 0.000 0.781 139 S HN 0.911 nan 8.310 nan 0.000 0.519 140 T N -3.745 110.676 114.554 -0.223 0.000 2.986 140 T HA 0.564 4.915 4.350 0.001 0.000 0.264 140 T C 1.010 175.514 174.700 -0.326 0.000 0.964 140 T CA 0.287 62.289 62.100 -0.165 0.000 0.895 140 T CB 0.506 69.307 68.868 -0.111 0.000 1.163 140 T HN 0.424 nan 8.240 nan 0.000 0.517 141 G N 0.871 109.400 108.800 -0.451 0.000 3.259 141 G HA2 0.629 4.589 3.960 0.001 0.000 0.193 141 G HA3 0.629 4.589 3.960 0.001 0.000 0.193 141 G C -1.393 172.847 174.900 -1.101 0.000 1.457 141 G CA -0.831 43.863 45.100 -0.677 0.000 0.771 141 G HN 0.253 nan 8.290 nan 0.000 0.765 142 F N -0.070 119.714 119.950 -0.277 0.000 2.551 142 F HA 0.614 5.142 4.527 0.001 0.000 0.316 142 F C -0.804 174.857 175.800 -0.231 0.000 1.089 142 F CA -1.098 56.700 58.000 -0.337 0.000 0.915 142 F CB 1.629 40.502 39.000 -0.210 0.000 1.186 142 F HN 0.190 nan 8.300 nan 0.000 0.456 143 Y N 0.959 121.288 120.300 0.048 0.000 2.457 143 Y HA 0.359 4.909 4.550 0.001 0.000 0.341 143 Y C 0.811 176.776 175.900 0.110 0.000 1.240 143 Y CA -0.766 57.380 58.100 0.076 0.000 1.437 143 Y CB 0.432 38.989 38.460 0.161 0.000 1.328 143 Y HN 0.424 nan 8.280 nan 0.000 0.588 144 R N 0.724 121.408 120.500 0.306 0.000 2.772 144 R HA 0.467 4.808 4.340 0.001 0.000 0.358 144 R C -0.537 175.886 176.300 0.204 0.000 1.143 144 R CA -0.145 56.077 56.100 0.203 0.000 1.153 144 R CB 0.576 30.958 30.300 0.137 0.000 1.329 144 R HN 0.893 nan 8.270 nan 0.000 0.615 145 G N 1.688 110.639 108.800 0.251 0.000 2.344 145 G HA2 -0.005 3.956 3.960 0.001 0.000 0.252 145 G HA3 -0.005 3.956 3.960 0.001 0.000 0.252 145 G C -1.085 173.944 174.900 0.215 0.000 1.415 145 G CA -0.842 44.378 45.100 0.201 0.000 1.224 145 G HN 0.076 nan 8.290 nan 0.000 0.616 146 M N 1.614 121.313 119.600 0.165 0.000 2.433 146 M HA 0.827 5.307 4.480 0.001 0.000 0.290 146 M C -1.279 175.077 176.300 0.093 0.000 1.173 146 M CA -0.508 54.770 55.300 -0.037 0.000 0.905 146 M CB 2.213 34.728 32.600 -0.141 0.000 1.692 146 M HN 1.441 nan 8.290 nan 0.000 0.462 147 A N 3.041 125.850 122.820 -0.019 0.000 2.355 147 A HA 0.542 4.863 4.320 0.001 0.000 0.317 147 A C -1.495 176.276 177.584 0.311 0.000 1.094 147 A CA -0.598 51.539 52.037 0.167 0.000 0.764 147 A CB 0.728 19.855 19.000 0.211 0.000 1.230 147 A HN 0.975 nan 8.150 nan 0.000 0.448 148 H N 3.357 122.687 119.070 0.434 0.000 2.594 148 H HA 0.590 5.147 4.556 0.001 0.000 0.304 148 H C -1.452 174.181 175.328 0.507 0.000 1.068 148 H CA -0.526 55.857 56.048 0.559 0.000 1.308 148 H CB 0.427 30.689 29.762 0.834 0.000 1.409 148 H HN 0.541 nan 8.280 nan 0.000 0.460 149 L N 6.683 128.140 121.223 0.389 0.000 2.325 149 L HA 0.319 4.659 4.340 0.001 0.000 0.281 149 L C -1.131 175.763 176.870 0.039 0.000 1.004 149 L CA -0.968 53.860 54.840 -0.020 0.000 0.823 149 L CB 1.047 43.116 42.059 0.016 0.000 1.236 149 L HN 0.634 nan 8.230 nan 0.000 0.415 150 W N 2.830 123.863 121.300 -0.445 0.000 2.736 150 W HA 0.842 5.502 4.660 0.000 0.000 0.335 150 W C -1.739 174.519 176.519 -0.434 0.000 1.059 150 W CA -0.932 56.269 57.345 -0.240 0.000 1.226 150 W CB 0.674 30.041 29.460 -0.156 0.000 1.416 150 W HN 0.051 nan 8.180 nan 0.000 0.505 151 F N 1.231 121.283 119.950 0.171 0.000 2.588 151 F HA 0.726 5.254 4.527 0.001 0.000 0.314 151 F C 0.000 175.852 175.800 0.085 0.000 1.069 151 F CA -1.240 56.795 58.000 0.059 0.000 0.931 151 F CB 2.611 41.630 39.000 0.032 0.000 1.260 151 F HN 0.257 nan 8.300 nan 0.000 0.465 152 T N 1.045 115.737 114.554 0.231 0.000 2.881 152 T HA 0.290 4.641 4.350 0.001 0.000 0.290 152 T C -0.897 173.865 174.700 0.105 0.000 1.000 152 T CA -0.715 61.469 62.100 0.139 0.000 0.978 152 T CB 1.280 70.210 68.868 0.102 0.000 0.997 152 T HN 0.642 nan 8.240 nan 0.000 0.443 153 D N 1.994 122.429 120.400 0.059 0.000 2.811 153 D HA -0.200 4.441 4.640 0.001 0.000 0.231 153 D C 1.230 177.560 176.300 0.050 0.000 1.157 153 D CA 1.877 55.901 54.000 0.039 0.000 0.716 153 D CB -1.167 39.652 40.800 0.032 0.000 1.077 153 D HN 1.292 nan 8.370 nan 0.000 0.428 154 G N -1.848 106.991 108.800 0.065 0.000 2.148 154 G HA2 -0.296 3.665 3.960 0.001 0.000 0.254 154 G HA3 -0.296 3.665 3.960 0.001 0.000 0.254 154 G C 0.285 175.279 174.900 0.157 0.000 0.981 154 G CA 0.397 45.514 45.100 0.027 0.000 0.670 154 G HN 0.591 nan 8.290 nan 0.000 0.528 155 V N 0.932 120.990 119.914 0.240 0.000 2.495 155 V HA 0.628 4.748 4.120 0.001 0.000 0.298 155 V C 0.571 176.774 176.094 0.183 0.000 1.031 155 V CA -1.005 61.422 62.300 0.213 0.000 0.871 155 V CB 1.762 33.630 31.823 0.076 0.000 0.988 155 V HN 0.423 nan 8.190 nan 0.000 0.432 156 L N 4.812 126.041 121.223 0.011 0.000 2.513 156 L HA 0.156 4.496 4.340 0.001 0.000 0.272 156 L C 1.195 177.799 176.870 -0.445 0.000 1.187 156 L CA 1.052 55.552 54.840 -0.567 0.000 0.895 156 L CB 0.613 42.310 42.059 -0.603 0.000 1.147 156 L HN 0.687 nan 8.230 nan 0.000 0.483 157 Q N 3.980 123.427 119.800 -0.587 0.000 2.402 157 Q HA 0.418 4.758 4.340 0.001 0.000 0.231 157 Q C 0.488 176.087 176.000 -0.667 0.000 0.888 157 Q CA 0.693 56.243 55.803 -0.421 0.000 0.938 157 Q CB 1.132 29.797 28.738 -0.122 0.000 1.086 157 Q HN 0.838 nan 8.270 nan 0.000 0.543 158 G N 0.879 108.830 108.800 -1.414 0.000 2.576 158 G HA2 0.531 4.491 3.960 0.001 0.000 0.290 158 G HA3 0.531 4.491 3.960 0.001 0.000 0.290 158 G C -1.722 172.012 174.900 -1.943 0.000 1.442 158 G CA -0.774 43.350 45.100 -1.627 0.000 0.792 158 G HN 0.024 nan 8.290 nan 0.000 0.491 159 K N -0.501 119.212 120.400 -1.146 0.000 2.532 159 K HA 0.860 5.180 4.320 0.001 0.000 0.265 159 K C -1.084 175.522 176.600 0.011 0.000 0.948 159 K CA -1.156 54.800 56.287 -0.551 0.000 0.842 159 K CB 2.657 34.887 32.500 -0.450 0.000 1.392 159 K HN 0.581 nan 8.250 nan 0.000 0.436 160 R N 0.833 121.493 120.500 0.267 0.000 2.707 160 R HA 0.242 4.582 4.340 0.001 0.000 0.272 160 R C -1.601 174.562 176.300 -0.227 0.000 1.011 160 R CA -0.965 55.168 56.100 0.056 0.000 0.893 160 R CB 2.590 32.876 30.300 -0.023 0.000 1.233 160 R HN 0.919 nan 8.270 nan 0.000 0.464 161 Q N 0.562 119.901 119.800 -0.767 0.000 2.456 161 Q HA 0.535 4.876 4.340 0.001 0.000 0.284 161 Q C -1.613 173.933 176.000 -0.758 0.000 1.061 161 Q CA -0.797 54.553 55.803 -0.755 0.000 0.799 161 Q CB 2.144 30.126 28.738 -1.261 0.000 1.445 161 Q HN 0.500 nan 8.270 nan 0.000 0.411 162 W N 1.660 122.886 121.300 -0.124 0.000 2.781 162 W HA 0.321 4.981 4.660 0.001 0.000 0.333 162 W C -0.650 175.846 176.519 -0.038 0.000 1.047 162 W CA -0.450 56.869 57.345 -0.044 0.000 1.236 162 W CB 1.802 31.284 29.460 0.037 0.000 1.394 162 W HN 0.950 nan 8.180 nan 0.000 0.466 163 D N 0.796 121.279 120.400 0.140 0.000 3.028 163 D HA -0.199 4.442 4.640 0.001 0.000 0.207 163 D C 0.049 176.382 176.300 0.056 0.000 1.100 163 D CA 0.966 55.030 54.000 0.106 0.000 0.995 163 D CB -1.392 39.503 40.800 0.158 0.000 1.108 163 D HN 0.295 nan 8.370 nan 0.000 0.421 164 L N 0.797 122.015 121.223 -0.008 0.000 2.453 164 L HA 0.160 4.501 4.340 0.001 0.000 0.272 164 L C 1.523 178.392 176.870 -0.001 0.000 1.182 164 L CA 0.124 54.952 54.840 -0.019 0.000 0.858 164 L CB 0.716 42.710 42.059 -0.109 0.000 1.120 164 L HN -0.064 nan 8.230 nan 0.000 0.474 165 V N 0.000 119.929 119.914 0.025 0.000 2.409 165 V HA 0.000 4.121 4.120 0.001 0.000 0.244 165 V CA 0.000 62.317 62.300 0.028 0.000 1.235 165 V CB 0.000 31.839 31.823 0.027 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556