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 1tfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTGAVCPGSF DPVTLGHVDI FERAAAQFDE VVVAILVNPA KTGMFDLDER DATA SEQUENCE IAMVKESTTH LPNLRVQVGH GLVVDFVRSC GMTAIVKGLR TGTDFEYELQ DATA SEQUENCE MAQMNKHIAG VDTFFVATAP RYSFVSSSLA KEVAMLGGDV SELLPEPVNR DATA SEQUENCE RLRDRLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N -1.268 113.309 114.554 0.039 0.000 2.902 2 T HA 0.953 5.325 4.350 0.037 0.000 0.283 2 T C 0.261 175.050 174.700 0.149 0.000 1.009 2 T CA 0.008 62.170 62.100 0.103 0.000 1.051 2 T CB 2.057 70.972 68.868 0.079 0.000 0.999 2 T HN 0.873 nan 8.240 nan 0.000 0.474 3 G N -0.005 108.907 108.800 0.187 0.000 2.703 3 G HA2 0.736 4.718 3.960 0.037 0.000 0.294 3 G HA3 0.736 4.718 3.960 0.037 0.000 0.294 3 G C -1.562 173.230 174.900 -0.180 0.000 1.451 3 G CA -0.510 44.621 45.100 0.051 0.000 0.869 3 G HN 1.140 nan 8.290 nan 0.000 0.516 4 A N 0.004 122.591 122.820 -0.388 0.000 2.498 4 A HA 0.878 5.220 4.320 0.037 0.000 0.298 4 A C -1.124 176.298 177.584 -0.269 0.000 1.075 4 A CA -0.641 51.061 52.037 -0.559 0.000 0.714 4 A CB 2.058 20.281 19.000 -1.296 0.000 1.299 4 A HN 1.432 nan 8.150 nan 0.000 0.407 5 V N 0.117 119.936 119.914 -0.158 0.000 2.513 5 V HA 0.399 4.541 4.120 0.037 0.000 0.299 5 V C -0.556 175.531 176.094 -0.013 0.000 1.035 5 V CA -0.487 61.797 62.300 -0.026 0.000 0.889 5 V CB 1.413 33.301 31.823 0.108 0.000 0.988 5 V HN 0.950 nan 8.190 nan 0.000 0.440 6 C N 7.111 126.424 119.300 0.023 0.000 2.301 6 C HA 0.472 4.954 4.460 0.037 0.000 0.313 6 C C -2.178 172.943 174.990 0.218 0.000 1.121 6 C CA -1.187 57.918 59.018 0.146 0.000 1.507 6 C CB 0.372 28.265 27.740 0.254 0.000 1.975 6 C HN 0.658 nan 8.230 nan 0.000 0.425 7 P HA 0.651 nan 4.420 nan 0.000 0.284 7 P C -0.128 177.135 177.300 -0.063 0.000 1.258 7 P CA 0.542 63.676 63.100 0.057 0.000 0.824 7 P CB 2.098 33.780 31.700 -0.029 0.000 1.038 8 G N -0.098 108.530 108.800 -0.286 0.000 2.328 8 G HA2 0.280 4.262 3.960 0.037 0.000 0.295 8 G HA3 0.280 4.262 3.960 0.037 0.000 0.295 8 G C 0.318 174.766 174.900 -0.754 0.000 1.413 8 G CA -0.008 44.581 45.100 -0.851 0.000 0.817 8 G HN 0.381 nan 8.290 nan 0.000 0.546 9 S N -1.063 114.255 115.700 -0.637 0.000 2.478 9 S HA 0.207 4.700 4.470 0.037 0.000 0.222 9 S C 1.032 175.540 174.600 -0.153 0.000 1.008 9 S CA 0.789 58.824 58.200 -0.275 0.000 0.928 9 S CB -0.440 62.671 63.200 -0.148 0.000 0.781 9 S HN 1.389 nan 8.310 nan 0.000 0.518 10 F N 2.058 121.962 119.950 -0.076 0.000 2.783 10 F HA -0.184 4.366 4.527 0.039 0.000 0.222 10 F C 0.154 175.961 175.800 0.013 0.000 1.028 10 F CA 0.488 58.450 58.000 -0.063 0.000 0.862 10 F CB -1.798 37.156 39.000 -0.078 0.000 0.744 10 F HN 0.305 nan 8.300 nan 0.000 0.850 11 D N 1.631 122.123 120.400 0.154 0.000 2.517 11 D HA 0.302 4.964 4.640 0.037 0.000 0.301 11 D C -2.387 174.059 176.300 0.243 0.000 1.202 11 D CA -1.821 52.301 54.000 0.204 0.000 0.910 11 D CB 1.014 41.919 40.800 0.175 0.000 1.021 11 D HN 0.056 nan 8.370 nan 0.000 0.499 12 P HA 0.230 nan 4.420 nan 0.000 0.288 12 P C -0.299 177.100 177.300 0.165 0.000 1.297 12 P CA -0.783 62.338 63.100 0.036 0.000 0.864 12 P CB 1.604 33.171 31.700 -0.221 0.000 1.237 13 V N 0.759 120.776 119.914 0.172 0.000 2.740 13 V HA 0.241 4.383 4.120 0.037 0.000 0.303 13 V C 0.429 176.627 176.094 0.174 0.000 1.054 13 V CA 0.833 63.343 62.300 0.349 0.000 1.106 13 V CB 0.369 32.291 31.823 0.165 0.000 0.957 13 V HN 0.956 nan 8.190 nan 0.000 0.486 14 T N 3.909 118.543 114.554 0.132 0.000 2.905 14 T HA 0.452 4.825 4.350 0.037 0.000 0.283 14 T C 0.900 175.408 174.700 -0.320 0.000 1.031 14 T CA -0.664 61.313 62.100 -0.204 0.000 1.002 14 T CB 1.245 69.878 68.868 -0.392 0.000 1.200 14 T HN 0.442 nan 8.240 nan 0.000 0.560 15 L N 0.363 121.299 121.223 -0.479 0.000 2.376 15 L HA 0.185 4.547 4.340 0.037 0.000 0.219 15 L C 2.758 179.193 176.870 -0.726 0.000 1.133 15 L CA 1.041 55.472 54.840 -0.680 0.000 0.816 15 L CB -0.760 40.641 42.059 -1.097 0.000 0.933 15 L HN 1.013 nan 8.230 nan 0.000 0.449 16 G N -0.960 107.477 108.800 -0.605 0.000 2.394 16 G HA2 -0.217 3.765 3.960 0.037 0.000 0.215 16 G HA3 -0.217 3.765 3.960 0.037 0.000 0.215 16 G C 1.219 175.947 174.900 -0.287 0.000 1.165 16 G CA 0.483 45.374 45.100 -0.348 0.000 0.784 16 G HN 0.433 nan 8.290 nan 0.000 0.535 17 H N -0.451 118.429 119.070 -0.316 0.000 2.326 17 H HA -0.024 4.554 4.556 0.036 0.000 0.301 17 H C 2.765 177.490 175.328 -1.006 0.000 1.081 17 H CA 0.823 56.544 56.048 -0.545 0.000 1.334 17 H CB 0.122 29.630 29.762 -0.422 0.000 1.385 17 H HN 0.194 nan 8.280 nan 0.000 0.504 18 V N 0.997 120.575 119.914 -0.560 0.000 2.332 18 V HA -0.272 3.870 4.120 0.037 0.000 0.248 18 V C 2.047 178.058 176.094 -0.138 0.000 1.055 18 V CA 2.144 64.238 62.300 -0.344 0.000 1.038 18 V CB -0.426 31.331 31.823 -0.110 0.000 0.651 18 V HN 0.493 nan 8.190 nan 0.000 0.450 19 D N 0.041 120.374 120.400 -0.112 0.000 2.123 19 D HA -0.184 4.478 4.640 0.037 0.000 0.196 19 D C 1.936 178.261 176.300 0.041 0.000 0.992 19 D CA 1.372 55.389 54.000 0.028 0.000 0.833 19 D CB -0.081 40.779 40.800 0.099 0.000 0.954 19 D HN 0.275 nan 8.370 nan 0.000 0.455 20 I N 0.099 120.658 120.570 -0.019 0.000 2.252 20 I HA -0.206 3.986 4.170 0.037 0.000 0.245 20 I C 2.292 178.524 176.117 0.192 0.000 1.102 20 I CA 0.995 62.339 61.300 0.074 0.000 1.385 20 I CB -1.393 36.654 38.000 0.078 0.000 1.064 20 I HN 0.184 nan 8.210 nan 0.000 0.414 21 F N 1.386 121.370 119.950 0.057 0.000 2.126 21 F HA -0.225 4.325 4.527 0.038 0.000 0.299 21 F C 2.597 178.395 175.800 -0.003 0.000 1.096 21 F CA 0.797 58.797 58.000 -0.000 0.000 1.255 21 F CB -0.329 38.640 39.000 -0.052 0.000 0.997 21 F HN 0.165 nan 8.300 nan 0.000 0.479 22 E N 0.331 120.655 120.200 0.207 0.000 2.077 22 E HA -0.207 4.165 4.350 0.037 0.000 0.193 22 E C 2.156 178.822 176.600 0.111 0.000 0.989 22 E CA 1.091 57.562 56.400 0.119 0.000 0.800 22 E CB -0.160 29.620 29.700 0.134 0.000 0.746 22 E HN 0.405 nan 8.360 nan 0.000 0.452 23 R N 0.395 120.971 120.500 0.126 0.000 2.092 23 R HA -0.027 4.335 4.340 0.037 0.000 0.231 23 R C 2.308 178.698 176.300 0.150 0.000 1.119 23 R CA 1.048 57.219 56.100 0.118 0.000 0.970 23 R CB -0.201 30.169 30.300 0.116 0.000 0.864 23 R HN 0.096 nan 8.270 nan 0.000 0.440 24 A N 1.196 124.127 122.820 0.184 0.000 1.898 24 A HA -0.049 4.293 4.320 0.037 0.000 0.216 24 A C 2.340 180.073 177.584 0.248 0.000 1.181 24 A CA 1.503 53.685 52.037 0.243 0.000 0.620 24 A CB -0.638 18.442 19.000 0.134 0.000 0.819 24 A HN 0.366 nan 8.150 nan 0.000 0.442 25 A N -0.282 122.619 122.820 0.136 0.000 2.019 25 A HA 0.193 4.535 4.320 0.037 0.000 0.219 25 A C 2.330 179.955 177.584 0.069 0.000 1.164 25 A CA 1.854 53.938 52.037 0.079 0.000 0.644 25 A CB -0.706 18.303 19.000 0.014 0.000 0.805 25 A HN 1.018 nan 8.150 nan 0.000 0.449 26 A N -1.703 121.158 122.820 0.067 0.000 2.067 26 A HA 0.016 4.358 4.320 0.037 0.000 0.217 26 A C 1.933 179.510 177.584 -0.012 0.000 1.156 26 A CA 1.159 53.213 52.037 0.027 0.000 0.683 26 A CB -0.080 18.938 19.000 0.030 0.000 0.808 26 A HN 0.445 nan 8.150 nan 0.000 0.455 27 Q N -1.769 118.027 119.800 -0.007 0.000 2.317 27 Q HA 0.312 4.674 4.340 0.037 0.000 0.220 27 Q C -0.890 174.828 176.000 -0.470 0.000 0.873 27 Q CA 0.315 55.983 55.803 -0.224 0.000 0.936 27 Q CB 0.459 29.026 28.738 -0.285 0.000 1.105 27 Q HN 0.590 nan 8.270 nan 0.000 0.520 28 F N 0.272 120.180 119.950 -0.070 0.000 2.551 28 F HA 0.298 4.846 4.527 0.036 0.000 0.316 28 F C 1.148 176.913 175.800 -0.058 0.000 1.089 28 F CA -1.036 56.918 58.000 -0.076 0.000 0.915 28 F CB 1.498 40.446 39.000 -0.086 0.000 1.186 28 F HN -0.258 nan 8.300 nan 0.000 0.456 29 D N 0.529 120.993 120.400 0.107 0.000 2.123 29 D HA -0.156 4.507 4.640 0.037 0.000 0.196 29 D C 0.354 176.682 176.300 0.047 0.000 0.992 29 D CA 1.581 55.610 54.000 0.047 0.000 0.833 29 D CB 0.265 41.080 40.800 0.025 0.000 0.954 29 D HN 0.627 nan 8.370 nan 0.000 0.455 30 E N -0.326 119.913 120.200 0.066 0.000 2.292 30 E HA 0.426 4.799 4.350 0.037 0.000 0.272 30 E C -1.672 174.921 176.600 -0.011 0.000 0.881 30 E CA -0.549 55.860 56.400 0.013 0.000 0.754 30 E CB 2.195 31.890 29.700 -0.009 0.000 1.201 30 E HN -0.301 nan 8.360 nan 0.000 0.425 31 V N 3.985 123.869 119.914 -0.050 0.000 2.604 31 V HA 0.465 4.607 4.120 0.037 0.000 0.305 31 V C -0.700 175.321 176.094 -0.123 0.000 1.043 31 V CA -0.779 61.460 62.300 -0.102 0.000 0.888 31 V CB 1.882 33.643 31.823 -0.103 0.000 0.995 31 V HN 0.544 nan 8.190 nan 0.000 0.429 32 V N 5.015 124.863 119.914 -0.111 0.000 2.444 32 V HA 0.417 4.559 4.120 0.037 0.000 0.294 32 V C -0.249 175.773 176.094 -0.119 0.000 1.022 32 V CA -0.673 61.582 62.300 -0.074 0.000 0.850 32 V CB 2.061 33.918 31.823 0.057 0.000 0.992 32 V HN 0.608 nan 8.190 nan 0.000 0.426 33 V N 4.466 124.224 119.914 -0.261 0.000 2.385 33 V HA 0.587 4.730 4.120 0.037 0.000 0.269 33 V C 0.663 176.638 176.094 -0.200 0.000 1.043 33 V CA -0.262 61.810 62.300 -0.380 0.000 0.906 33 V CB 1.347 32.683 31.823 -0.812 0.000 0.995 33 V HN 0.966 nan 8.190 nan 0.000 0.467 34 A N 7.165 129.911 122.820 -0.123 0.000 2.253 34 A HA 0.691 5.034 4.320 0.037 0.000 0.316 34 A C -0.248 177.274 177.584 -0.103 0.000 1.327 34 A CA -0.451 51.398 52.037 -0.313 0.000 0.917 34 A CB 0.009 18.586 19.000 -0.706 0.000 1.162 34 A HN 0.807 nan 8.150 nan 0.000 0.535 35 I N 4.280 124.789 120.570 -0.101 0.000 2.322 35 I HA 0.103 4.295 4.170 0.037 0.000 0.292 35 I C -0.372 175.668 176.117 -0.129 0.000 1.060 35 I CA -0.585 60.740 61.300 0.041 0.000 1.309 35 I CB 0.667 38.694 38.000 0.046 0.000 1.415 35 I HN 0.382 nan 8.210 nan 0.000 0.492 36 L N 7.253 128.399 121.223 -0.128 0.000 2.397 36 L HA 0.238 4.600 4.340 0.037 0.000 0.271 36 L C 0.514 177.311 176.870 -0.122 0.000 1.148 36 L CA -0.086 54.652 54.840 -0.170 0.000 0.825 36 L CB 0.970 42.942 42.059 -0.145 0.000 1.117 36 L HN 0.363 nan 8.230 nan 0.000 0.456 37 V N 0.732 120.563 119.914 -0.137 0.000 3.083 37 V HA 0.437 4.580 4.120 0.037 0.000 0.306 37 V C 0.280 176.356 176.094 -0.029 0.000 1.077 37 V CA -0.916 61.341 62.300 -0.073 0.000 1.073 37 V CB 1.372 33.160 31.823 -0.058 0.000 1.081 37 V HN 0.853 nan 8.190 nan 0.000 0.474 38 N N 2.176 120.874 118.700 -0.004 0.000 2.443 38 N HA 0.447 5.210 4.740 0.037 0.000 0.269 38 N C -1.766 173.753 175.510 0.014 0.000 0.985 38 N CA -1.613 51.440 53.050 0.005 0.000 0.921 38 N CB 1.683 40.176 38.487 0.010 0.000 1.195 38 N HN 0.522 nan 8.380 nan 0.000 0.492 39 P HA -0.143 nan 4.420 nan 0.000 0.218 39 P C 0.052 177.362 177.300 0.017 0.000 1.147 39 P CA 1.434 64.546 63.100 0.019 0.000 0.827 39 P CB 0.603 32.312 31.700 0.015 0.000 0.778 40 A N -4.615 118.213 122.820 0.013 0.000 1.567 40 A HA 0.337 4.679 4.320 0.037 0.000 0.151 40 A C 1.062 178.651 177.584 0.009 0.000 1.545 40 A CA 0.134 52.178 52.037 0.011 0.000 2.268 40 A CB 0.274 19.279 19.000 0.007 0.000 2.334 40 A HN -0.212 nan 8.150 nan 0.000 1.256 41 K N -1.627 118.776 120.400 0.005 0.000 3.224 41 K HA 0.373 4.715 4.320 0.037 0.000 0.302 41 K C 0.909 177.509 176.600 -0.001 0.000 0.977 41 K CA 1.579 57.867 56.287 0.001 0.000 1.343 41 K CB -0.152 32.345 32.500 -0.005 0.000 3.431 41 K HN 1.192 nan 8.250 nan 0.000 1.096 42 T N -2.189 112.361 114.554 -0.007 0.000 8.916 42 T HA -0.199 4.173 4.350 0.037 0.000 0.358 42 T C 0.612 175.309 174.700 -0.004 0.000 1.831 42 T CA 1.605 63.701 62.100 -0.007 0.000 2.710 42 T CB -2.144 66.722 68.868 -0.004 0.000 2.731 42 T HN 0.586 nan 8.240 nan 0.000 1.221 43 G N -0.420 108.380 108.800 0.000 0.000 2.437 43 G HA2 0.670 4.652 3.960 0.037 0.000 0.319 43 G HA3 0.670 4.652 3.960 0.037 0.000 0.319 43 G C 0.582 175.474 174.900 -0.014 0.000 1.158 43 G CA -0.224 44.885 45.100 0.015 0.000 0.899 43 G HN 0.368 nan 8.290 nan 0.000 0.502 44 M N 0.363 119.955 119.600 -0.013 0.000 2.191 44 M HA 0.333 4.835 4.480 0.037 0.000 0.262 44 M C -0.214 175.890 176.300 -0.328 0.000 1.083 44 M CA 0.909 56.095 55.300 -0.190 0.000 1.154 44 M CB 0.150 32.605 32.600 -0.241 0.000 1.344 44 M HN 0.343 nan 8.290 nan 0.000 0.431 45 F N 1.540 121.505 119.950 0.024 0.000 2.458 45 F HA 0.289 4.838 4.527 0.036 0.000 0.330 45 F C 0.156 175.970 175.800 0.022 0.000 1.082 45 F CA -1.586 56.429 58.000 0.025 0.000 0.995 45 F CB 0.605 39.625 39.000 0.033 0.000 1.170 45 F HN 0.234 nan 8.300 nan 0.000 0.478 46 D N 0.947 121.462 120.400 0.191 0.000 2.377 46 D HA 0.108 4.770 4.640 0.037 0.000 0.245 46 D C 1.131 177.500 176.300 0.116 0.000 1.196 46 D CA -0.509 53.561 54.000 0.115 0.000 0.962 46 D CB 0.566 41.413 40.800 0.078 0.000 1.127 46 D HN 0.369 nan 8.370 nan 0.000 0.471 47 L N 0.467 121.735 121.223 0.075 0.000 2.013 47 L HA -0.201 4.161 4.340 0.037 0.000 0.212 47 L C 1.342 178.242 176.870 0.050 0.000 1.073 47 L CA 2.126 56.999 54.840 0.055 0.000 0.753 47 L CB -0.966 41.116 42.059 0.038 0.000 0.890 47 L HN 0.478 nan 8.230 nan 0.000 0.432 48 D N -0.810 119.621 120.400 0.051 0.000 2.123 48 D HA -0.198 4.465 4.640 0.037 0.000 0.196 48 D C 2.107 178.431 176.300 0.040 0.000 0.992 48 D CA 1.582 55.606 54.000 0.040 0.000 0.833 48 D CB -0.025 40.800 40.800 0.041 0.000 0.954 48 D HN 0.517 nan 8.370 nan 0.000 0.455 49 E N 0.213 120.455 120.200 0.071 0.000 2.051 49 E HA -0.136 4.236 4.350 0.037 0.000 0.192 49 E C 2.228 178.827 176.600 -0.002 0.000 0.991 49 E CA 0.694 57.134 56.400 0.068 0.000 0.799 49 E CB -0.034 29.783 29.700 0.196 0.000 0.748 49 E HN 0.251 nan 8.360 nan 0.000 0.449 50 R N 0.541 121.057 120.500 0.027 0.000 2.091 50 R HA -0.142 4.220 4.340 0.037 0.000 0.238 50 R C 2.457 178.744 176.300 -0.022 0.000 1.136 50 R CA 1.286 57.386 56.100 0.001 0.000 0.959 50 R CB -0.472 29.871 30.300 0.072 0.000 0.856 50 R HN 0.216 nan 8.270 nan 0.000 0.437 51 I N 0.731 121.293 120.570 -0.014 0.000 2.179 51 I HA -0.273 3.919 4.170 0.037 0.000 0.242 51 I C 2.714 178.802 176.117 -0.048 0.000 1.088 51 I CA 1.333 62.610 61.300 -0.038 0.000 1.357 51 I CB -0.500 37.487 38.000 -0.021 0.000 1.051 51 I HN 0.197 nan 8.210 nan 0.000 0.409 52 A N 0.795 123.596 122.820 -0.032 0.000 1.883 52 A HA -0.241 4.101 4.320 0.037 0.000 0.217 52 A C 2.382 179.937 177.584 -0.049 0.000 1.186 52 A CA 1.815 53.833 52.037 -0.032 0.000 0.624 52 A CB -0.660 18.330 19.000 -0.017 0.000 0.822 52 A HN 0.346 nan 8.150 nan 0.000 0.444 53 M N -0.734 118.822 119.600 -0.073 0.000 2.149 53 M HA -0.143 4.359 4.480 0.037 0.000 0.261 53 M C 2.115 178.377 176.300 -0.063 0.000 1.064 53 M CA 1.427 56.673 55.300 -0.090 0.000 1.102 53 M CB -0.504 31.997 32.600 -0.164 0.000 1.369 53 M HN 0.279 nan 8.290 nan 0.000 0.408 54 V N 0.480 120.351 119.914 -0.072 0.000 2.307 54 V HA -0.248 3.895 4.120 0.037 0.000 0.245 54 V C 2.216 178.271 176.094 -0.066 0.000 1.045 54 V CA 1.737 63.991 62.300 -0.076 0.000 1.024 54 V CB -0.663 31.048 31.823 -0.187 0.000 0.651 54 V HN 0.437 nan 8.190 nan 0.000 0.449 55 K N 0.034 120.390 120.400 -0.074 0.000 2.032 55 K HA -0.223 4.119 4.320 0.037 0.000 0.209 55 K C 2.133 178.720 176.600 -0.022 0.000 1.048 55 K CA 1.889 58.142 56.287 -0.057 0.000 0.927 55 K CB -0.250 32.221 32.500 -0.050 0.000 0.712 55 K HN 0.530 nan 8.250 nan 0.000 0.441 56 E N 0.292 120.482 120.200 -0.018 0.000 2.204 56 E HA -0.105 4.268 4.350 0.037 0.000 0.195 56 E C 1.491 178.102 176.600 0.019 0.000 0.990 56 E CA 0.978 57.376 56.400 -0.003 0.000 0.821 56 E CB 0.116 29.807 29.700 -0.015 0.000 0.750 56 E HN 0.140 nan 8.360 nan 0.000 0.477 57 S N -0.291 115.425 115.700 0.028 0.000 2.575 57 S HA -0.015 4.477 4.470 0.037 0.000 0.215 57 S C 1.194 175.902 174.600 0.181 0.000 0.966 57 S CA 0.724 58.965 58.200 0.069 0.000 0.911 57 S CB 0.482 63.711 63.200 0.048 0.000 0.780 57 S HN 0.315 nan 8.310 nan 0.000 0.514 58 T N -1.136 113.499 114.554 0.135 0.000 3.339 58 T HA 0.090 4.463 4.350 0.037 0.000 0.292 58 T C 1.417 176.154 174.700 0.062 0.000 1.012 58 T CA 0.186 62.348 62.100 0.103 0.000 0.937 58 T CB -0.167 68.681 68.868 -0.033 0.000 1.164 58 T HN 0.274 nan 8.240 nan 0.000 0.509 59 T N 0.289 114.943 114.554 0.166 0.000 2.929 59 T HA -0.204 4.168 4.350 0.037 0.000 0.271 59 T C 1.721 176.498 174.700 0.128 0.000 1.085 59 T CA 1.305 63.467 62.100 0.105 0.000 1.125 59 T CB -0.794 68.124 68.868 0.083 0.000 0.874 59 T HN 0.730 nan 8.240 nan 0.000 0.494 60 H N 0.692 119.763 119.070 0.002 0.000 2.539 60 H HA 0.346 4.924 4.556 0.037 0.000 0.267 60 H C 0.381 175.714 175.328 0.009 0.000 0.982 60 H CA -0.592 55.460 56.048 0.007 0.000 1.146 60 H CB -0.530 29.240 29.762 0.013 0.000 1.382 60 H HN 0.378 nan 8.280 nan 0.000 0.577 61 L N 3.649 124.694 121.223 -0.296 0.000 2.387 61 L HA 0.238 4.601 4.340 0.037 0.000 0.259 61 L C -1.464 175.330 176.870 -0.126 0.000 1.050 61 L CA -1.715 52.976 54.840 -0.248 0.000 0.922 61 L CB 1.813 43.674 42.059 -0.331 0.000 1.280 61 L HN -0.039 nan 8.230 nan 0.000 0.449 62 P HA -0.184 nan 4.420 nan 0.000 0.218 62 P C 0.543 177.812 177.300 -0.051 0.000 1.148 62 P CA 1.379 64.451 63.100 -0.048 0.000 0.822 62 P CB 0.012 31.696 31.700 -0.027 0.000 0.784 63 N N -0.990 117.679 118.700 -0.052 0.000 2.362 63 N HA 0.139 4.901 4.740 0.037 0.000 0.204 63 N C 0.400 175.873 175.510 -0.063 0.000 1.166 63 N CA -0.408 52.616 53.050 -0.044 0.000 0.831 63 N CB -0.249 38.224 38.487 -0.024 0.000 1.008 63 N HN 0.170 nan 8.380 nan 0.000 0.472 64 L N 1.144 122.311 121.223 -0.093 0.000 2.346 64 L HA 0.530 4.892 4.340 0.037 0.000 0.274 64 L C -0.899 175.889 176.870 -0.137 0.000 1.007 64 L CA -1.056 53.702 54.840 -0.136 0.000 0.818 64 L CB 1.376 43.322 42.059 -0.189 0.000 1.284 64 L HN 0.238 nan 8.230 nan 0.000 0.424 65 R N 3.239 123.652 120.500 -0.146 0.000 2.771 65 R HA 0.781 5.144 4.340 0.037 0.000 0.274 65 R C -2.070 174.140 176.300 -0.151 0.000 0.987 65 R CA -0.914 55.113 56.100 -0.121 0.000 0.908 65 R CB 1.873 32.130 30.300 -0.071 0.000 1.213 65 R HN 0.354 nan 8.270 nan 0.000 0.468 66 V N 2.115 121.950 119.914 -0.132 0.000 2.435 66 V HA 0.454 4.596 4.120 0.037 0.000 0.290 66 V C -0.311 175.749 176.094 -0.056 0.000 1.030 66 V CA -0.574 61.639 62.300 -0.145 0.000 0.881 66 V CB 1.305 33.028 31.823 -0.167 0.000 0.983 66 V HN 0.694 nan 8.190 nan 0.000 0.445 67 Q N 2.185 121.970 119.800 -0.025 0.000 2.456 67 Q HA 0.539 4.901 4.340 0.037 0.000 0.284 67 Q C -1.644 174.339 176.000 -0.028 0.000 1.061 67 Q CA -0.584 55.254 55.803 0.058 0.000 0.799 67 Q CB 2.876 31.759 28.738 0.241 0.000 1.445 67 Q HN 0.513 nan 8.270 nan 0.000 0.411 68 V N 1.371 121.279 119.914 -0.008 0.000 2.461 68 V HA 0.489 4.632 4.120 0.037 0.000 0.275 68 V C 0.672 176.568 176.094 -0.330 0.000 1.047 68 V CA -0.256 61.947 62.300 -0.162 0.000 0.955 68 V CB 1.051 32.814 31.823 -0.100 0.000 0.988 68 V HN 0.768 nan 8.190 nan 0.000 0.471 69 G N 3.706 112.163 108.800 -0.571 0.000 2.395 69 G HA2 0.544 4.527 3.960 0.037 0.000 0.283 69 G HA3 0.544 4.527 3.960 0.037 0.000 0.283 69 G C -0.619 173.936 174.900 -0.575 0.000 1.178 69 G CA -0.275 44.417 45.100 -0.679 0.000 0.837 69 G HN 0.736 nan 8.290 nan 0.000 0.518 70 H N 0.274 119.340 119.070 -0.007 0.000 2.759 70 H HA 0.541 5.119 4.556 0.038 0.000 0.354 70 H C 0.742 176.103 175.328 0.055 0.000 1.074 70 H CA 0.330 56.398 56.048 0.033 0.000 1.226 70 H CB 1.692 31.492 29.762 0.064 0.000 1.648 70 H HN 1.196 nan 8.280 nan 0.000 0.529 71 G N 1.640 110.523 108.800 0.138 0.000 2.598 71 G HA2 -0.269 3.713 3.960 0.037 0.000 0.244 71 G HA3 -0.269 3.713 3.960 0.037 0.000 0.244 71 G C -0.353 174.589 174.900 0.071 0.000 1.302 71 G CA -0.451 44.708 45.100 0.099 0.000 0.903 71 G HN 0.569 nan 8.290 nan 0.000 0.575 72 L N 0.512 121.778 121.223 0.072 0.000 2.490 72 L HA 0.109 4.471 4.340 0.037 0.000 0.274 72 L C 2.244 179.164 176.870 0.082 0.000 1.201 72 L CA -0.179 54.698 54.840 0.061 0.000 0.869 72 L CB 0.760 42.852 42.059 0.055 0.000 1.123 72 L HN 0.483 nan 8.230 nan 0.000 0.484 73 V N 3.802 123.750 119.914 0.057 0.000 2.332 73 V HA -0.253 3.890 4.120 0.037 0.000 0.248 73 V C 2.170 178.340 176.094 0.126 0.000 1.055 73 V CA 1.955 64.302 62.300 0.078 0.000 1.038 73 V CB -0.501 31.340 31.823 0.030 0.000 0.651 73 V HN 0.866 nan 8.190 nan 0.000 0.450 74 V N -1.428 118.532 119.914 0.077 0.000 2.469 74 V HA -0.250 3.892 4.120 0.037 0.000 0.251 74 V C 2.076 178.211 176.094 0.068 0.000 1.064 74 V CA 2.355 64.692 62.300 0.061 0.000 1.066 74 V CB -0.925 30.917 31.823 0.032 0.000 0.667 74 V HN 0.437 nan 8.190 nan 0.000 0.461 75 D N -0.110 120.341 120.400 0.084 0.000 2.144 75 D HA -0.092 4.570 4.640 0.037 0.000 0.200 75 D C 1.780 178.134 176.300 0.090 0.000 0.978 75 D CA 1.548 55.592 54.000 0.073 0.000 0.833 75 D CB -0.323 40.525 40.800 0.080 0.000 0.961 75 D HN 0.570 nan 8.370 nan 0.000 0.470 76 F N 1.269 121.225 119.950 0.010 0.000 2.113 76 F HA -0.195 4.355 4.527 0.037 0.000 0.297 76 F C 2.171 177.968 175.800 -0.005 0.000 1.103 76 F CA 0.968 58.974 58.000 0.010 0.000 1.248 76 F CB -0.276 38.729 39.000 0.008 0.000 0.999 76 F HN -0.225 nan 8.300 nan 0.000 0.475 77 V N 1.343 121.327 119.914 0.116 0.000 2.255 77 V HA -0.329 3.813 4.120 0.037 0.000 0.247 77 V C 2.511 178.555 176.094 -0.085 0.000 1.051 77 V CA 2.366 64.673 62.300 0.012 0.000 1.018 77 V CB -0.705 31.154 31.823 0.059 0.000 0.641 77 V HN 0.298 nan 8.190 nan 0.000 0.445 78 R N -0.177 120.292 120.500 -0.052 0.000 2.148 78 R HA -0.075 4.287 4.340 0.037 0.000 0.227 78 R C 2.428 178.667 176.300 -0.101 0.000 1.103 78 R CA 1.405 57.469 56.100 -0.060 0.000 0.983 78 R CB -0.457 29.825 30.300 -0.031 0.000 0.874 78 R HN 0.460 nan 8.270 nan 0.000 0.451 79 S N 0.238 115.846 115.700 -0.153 0.000 2.428 79 S HA -0.085 4.408 4.470 0.037 0.000 0.230 79 S C 1.754 176.206 174.600 -0.245 0.000 1.014 79 S CA 0.703 58.791 58.200 -0.187 0.000 0.957 79 S CB -0.008 63.064 63.200 -0.214 0.000 0.784 79 S HN 0.411 nan 8.310 nan 0.000 0.499 80 C N 1.085 120.192 119.300 -0.321 0.000 2.576 80 C HA 0.387 4.870 4.460 0.037 0.000 0.267 80 C C 1.921 176.819 174.990 -0.154 0.000 1.364 80 C CA -0.085 58.763 59.018 -0.283 0.000 1.723 80 C CB -1.416 26.122 27.740 -0.336 0.000 1.778 80 C HN 0.727 nan 8.230 nan 0.000 0.572 81 G N 0.847 109.575 108.800 -0.121 0.000 2.176 81 G HA2 -0.260 3.722 3.960 0.037 0.000 0.252 81 G HA3 -0.260 3.722 3.960 0.037 0.000 0.252 81 G C -0.181 174.687 174.900 -0.052 0.000 1.024 81 G CA 0.468 45.524 45.100 -0.073 0.000 0.755 81 G HN 0.522 nan 8.290 nan 0.000 0.507 82 M N -1.096 118.469 119.600 -0.058 0.000 2.821 82 M HA 0.696 5.199 4.480 0.037 0.000 0.304 82 M C 1.050 177.343 176.300 -0.012 0.000 1.233 82 M CA -0.081 55.200 55.300 -0.032 0.000 0.851 82 M CB 2.177 34.746 32.600 -0.051 0.000 1.723 82 M HN 0.393 nan 8.290 nan 0.000 0.493 83 T N -2.630 111.932 114.554 0.014 0.000 3.475 83 T HA 0.684 5.056 4.350 0.037 0.000 0.310 83 T C -0.460 174.281 174.700 0.068 0.000 0.963 83 T CA -0.448 61.673 62.100 0.035 0.000 0.985 83 T CB 0.071 68.967 68.868 0.047 0.000 1.198 83 T HN 0.697 nan 8.240 nan 0.000 0.508 84 A N 1.210 124.054 122.820 0.040 0.000 2.414 84 A HA 0.867 5.209 4.320 0.037 0.000 0.306 84 A C -0.988 176.576 177.584 -0.034 0.000 1.054 84 A CA -0.880 51.197 52.037 0.068 0.000 0.724 84 A CB 1.263 20.296 19.000 0.055 0.000 1.267 84 A HN 0.516 nan 8.150 nan 0.000 0.418 85 I N 1.810 122.385 120.570 0.007 0.000 2.509 85 I HA 0.478 4.670 4.170 0.037 0.000 0.293 85 I C -0.913 175.179 176.117 -0.042 0.000 1.020 85 I CA -0.968 60.307 61.300 -0.040 0.000 1.088 85 I CB 2.195 40.170 38.000 -0.043 0.000 1.267 85 I HN 0.319 nan 8.210 nan 0.000 0.430 86 V N 6.513 126.393 119.914 -0.056 0.000 2.409 86 V HA 0.496 4.638 4.120 0.037 0.000 0.291 86 V C -0.314 175.823 176.094 0.070 0.000 1.020 86 V CA -0.706 61.594 62.300 0.000 0.000 0.848 86 V CB 1.722 33.526 31.823 -0.032 0.000 0.990 86 V HN 0.578 nan 8.190 nan 0.000 0.430 87 K N 2.969 123.428 120.400 0.098 0.000 2.371 87 K HA 0.624 4.967 4.320 0.037 0.000 0.251 87 K C 0.053 176.836 176.600 0.305 0.000 0.934 87 K CA -0.470 55.947 56.287 0.217 0.000 0.798 87 K CB 2.668 35.339 32.500 0.284 0.000 1.204 87 K HN 0.790 nan 8.250 nan 0.000 0.427 88 G N 1.627 110.584 108.800 0.262 0.000 2.425 88 G HA2 0.584 4.566 3.960 0.037 0.000 0.302 88 G HA3 0.584 4.566 3.960 0.037 0.000 0.302 88 G C -0.598 174.429 174.900 0.211 0.000 1.159 88 G CA -0.632 44.600 45.100 0.220 0.000 0.865 88 G HN 0.348 nan 8.290 nan 0.000 0.515 89 L N 1.882 123.189 121.223 0.140 0.000 2.341 89 L HA 0.696 5.058 4.340 0.037 0.000 0.278 89 L C 0.287 177.171 176.870 0.023 0.000 1.005 89 L CA -1.046 53.830 54.840 0.060 0.000 0.818 89 L CB 1.849 43.861 42.059 -0.079 0.000 1.259 89 L HN 0.659 nan 8.230 nan 0.000 0.418 90 R N 1.212 121.728 120.500 0.027 0.000 2.810 90 R HA 0.421 4.783 4.340 0.037 0.000 0.266 90 R C -1.182 175.136 176.300 0.029 0.000 1.061 90 R CA -0.660 55.452 56.100 0.020 0.000 0.943 90 R CB 1.175 31.484 30.300 0.015 0.000 1.237 90 R HN 0.421 nan 8.270 nan 0.000 0.459 91 T N 1.000 115.580 114.554 0.044 0.000 2.765 91 T HA 0.351 4.723 4.350 0.037 0.000 0.284 91 T C 1.063 175.801 174.700 0.064 0.000 0.946 91 T CA 1.496 63.632 62.100 0.060 0.000 1.185 91 T CB -0.080 68.846 68.868 0.098 0.000 0.887 91 T HN 0.814 nan 8.240 nan 0.000 0.532 92 G N 3.250 112.084 108.800 0.056 0.000 2.231 92 G HA2 -0.224 3.758 3.960 0.037 0.000 0.206 92 G HA3 -0.224 3.758 3.960 0.037 0.000 0.206 92 G C 0.366 175.304 174.900 0.062 0.000 0.996 92 G CA -0.300 44.833 45.100 0.056 0.000 0.645 92 G HN 0.747 nan 8.290 nan 0.000 0.498 93 T N 1.927 116.522 114.554 0.070 0.000 2.902 93 T HA 0.355 4.727 4.350 0.037 0.000 0.301 93 T C 0.102 174.872 174.700 0.116 0.000 1.012 93 T CA 0.668 62.825 62.100 0.096 0.000 1.151 93 T CB 1.236 70.165 68.868 0.101 0.000 0.946 93 T HN 0.230 nan 8.240 nan 0.000 0.542 94 D N 2.919 123.394 120.400 0.124 0.000 2.713 94 D HA 0.035 4.697 4.640 0.037 0.000 0.229 94 D C 0.835 177.222 176.300 0.145 0.000 1.136 94 D CA -0.681 53.394 54.000 0.125 0.000 1.010 94 D CB -0.490 40.381 40.800 0.118 0.000 1.084 94 D HN 0.483 nan 8.370 nan 0.000 0.495 95 F N 1.784 121.719 119.950 -0.024 0.000 2.307 95 F HA -0.151 4.372 4.527 -0.007 0.000 0.301 95 F C 1.557 177.296 175.800 -0.101 0.000 1.076 95 F CA 1.249 59.178 58.000 -0.117 0.000 1.383 95 F CB 0.329 39.233 39.000 -0.161 0.000 1.055 95 F HN 0.173 nan 8.300 nan 0.000 0.526 96 E N -1.053 119.048 120.200 -0.164 0.000 2.107 96 E HA -0.193 4.179 4.350 0.037 0.000 0.191 96 E C 1.854 178.361 176.600 -0.155 0.000 0.982 96 E CA 1.267 57.536 56.400 -0.218 0.000 0.809 96 E CB -0.679 28.993 29.700 -0.047 0.000 0.756 96 E HN 0.569 nan 8.360 nan 0.000 0.459 97 Y N 1.584 121.787 120.300 -0.162 0.000 2.263 97 Y HA -0.088 4.479 4.550 0.028 0.000 0.292 97 Y C 1.771 177.603 175.900 -0.113 0.000 1.130 97 Y CA 1.166 59.202 58.100 -0.106 0.000 1.179 97 Y CB 0.186 38.617 38.460 -0.049 0.000 0.998 97 Y HN -0.045 nan 8.280 nan 0.000 0.532 98 E N 0.342 120.414 120.200 -0.212 0.000 2.110 98 E HA -0.191 4.181 4.350 0.037 0.000 0.193 98 E C 2.329 178.792 176.600 -0.229 0.000 0.988 98 E CA 1.270 57.553 56.400 -0.196 0.000 0.804 98 E CB -0.438 29.207 29.700 -0.091 0.000 0.745 98 E HN 0.520 nan 8.360 nan 0.000 0.458 99 L N 0.580 121.512 121.223 -0.485 0.000 2.056 99 L HA -0.198 4.164 4.340 0.037 0.000 0.207 99 L C 2.850 179.598 176.870 -0.202 0.000 1.078 99 L CA 1.191 55.807 54.840 -0.373 0.000 0.749 99 L CB -0.427 41.302 42.059 -0.550 0.000 0.901 99 L HN 0.165 nan 8.230 nan 0.000 0.433 100 Q N 0.099 119.761 119.800 -0.229 0.000 2.061 100 Q HA -0.244 4.118 4.340 0.037 0.000 0.204 100 Q C 2.366 178.251 176.000 -0.193 0.000 0.984 100 Q CA 1.770 57.470 55.803 -0.171 0.000 0.846 100 Q CB -0.034 28.634 28.738 -0.117 0.000 0.902 100 Q HN 0.473 nan 8.270 nan 0.000 0.421 101 M N -0.374 119.029 119.600 -0.327 0.000 2.159 101 M HA -0.164 4.338 4.480 0.037 0.000 0.263 101 M C 2.302 178.540 176.300 -0.103 0.000 1.063 101 M CA 1.339 56.487 55.300 -0.254 0.000 1.110 101 M CB -0.311 32.072 32.600 -0.362 0.000 1.374 101 M HN 0.316 nan 8.290 nan 0.000 0.411 102 A N 0.127 122.919 122.820 -0.045 0.000 1.877 102 A HA -0.215 4.128 4.320 0.037 0.000 0.216 102 A C 1.990 179.565 177.584 -0.015 0.000 1.186 102 A CA 1.620 53.658 52.037 0.003 0.000 0.620 102 A CB -0.688 18.389 19.000 0.127 0.000 0.822 102 A HN 0.551 nan 8.150 nan 0.000 0.443 103 Q N -1.914 117.874 119.800 -0.020 0.000 2.172 103 Q HA -0.120 4.242 4.340 0.037 0.000 0.200 103 Q C 2.082 178.093 176.000 0.019 0.000 0.964 103 Q CA 1.476 57.275 55.803 -0.007 0.000 0.855 103 Q CB -0.210 28.515 28.738 -0.023 0.000 0.918 103 Q HN 0.674 nan 8.270 nan 0.000 0.444 104 M N 1.076 120.674 119.600 -0.004 0.000 2.117 104 M HA -0.134 4.368 4.480 0.037 0.000 0.262 104 M C 1.233 177.573 176.300 0.068 0.000 1.065 104 M CA 1.609 56.927 55.300 0.031 0.000 1.114 104 M CB -0.193 32.402 32.600 -0.008 0.000 1.361 104 M HN 0.027 nan 8.290 nan 0.000 0.408 105 N N 0.194 118.906 118.700 0.021 0.000 2.166 105 N HA -0.146 4.616 4.740 0.037 0.000 0.186 105 N C 1.692 177.212 175.510 0.018 0.000 1.019 105 N CA 0.931 53.990 53.050 0.015 0.000 0.856 105 N CB -0.380 38.102 38.487 -0.008 0.000 0.993 105 N HN 0.327 nan 8.380 nan 0.000 0.426 106 K N 0.566 120.978 120.400 0.021 0.000 2.025 106 K HA -0.123 4.219 4.320 0.037 0.000 0.207 106 K C 1.912 178.531 176.600 0.031 0.000 1.049 106 K CA 1.005 57.301 56.287 0.015 0.000 0.933 106 K CB -0.542 31.965 32.500 0.011 0.000 0.714 106 K HN 0.330 nan 8.250 nan 0.000 0.438 107 H N 1.390 120.450 119.070 -0.016 0.000 2.319 107 H HA -0.087 4.492 4.556 0.038 0.000 0.299 107 H C 1.936 177.260 175.328 -0.006 0.000 1.092 107 H CA 2.510 58.552 56.048 -0.011 0.000 1.302 107 H CB -0.165 29.590 29.762 -0.011 0.000 1.373 107 H HN 0.301 nan 8.280 nan 0.000 0.497 108 I N -3.048 117.475 120.570 -0.078 0.000 2.876 108 I HA 0.269 4.461 4.170 0.037 0.000 0.264 108 I C 1.763 177.826 176.117 -0.090 0.000 1.204 108 I CA 1.211 62.440 61.300 -0.117 0.000 1.485 108 I CB 0.158 38.169 38.000 0.018 0.000 1.103 108 I HN 0.311 nan 8.210 nan 0.000 0.446 109 A N 0.603 123.391 122.820 -0.054 0.000 2.653 109 A HA 0.555 4.897 4.320 0.037 0.000 0.248 109 A C 1.563 179.129 177.584 -0.029 0.000 1.211 109 A CA 0.382 52.398 52.037 -0.036 0.000 0.991 109 A CB 0.010 19.004 19.000 -0.011 0.000 1.252 109 A HN 0.696 nan 8.150 nan 0.000 0.593 110 G N -0.471 108.310 108.800 -0.033 0.000 2.168 110 G HA2 -0.199 3.783 3.960 0.037 0.000 0.257 110 G HA3 -0.199 3.783 3.960 0.037 0.000 0.257 110 G C 0.220 175.118 174.900 -0.003 0.000 0.997 110 G CA 0.387 45.476 45.100 -0.019 0.000 0.708 110 G HN 0.972 nan 8.290 nan 0.000 0.520 111 V N 1.298 121.210 119.914 -0.002 0.000 2.461 111 V HA 0.350 4.493 4.120 0.037 0.000 0.275 111 V C 0.360 176.449 176.094 -0.008 0.000 1.047 111 V CA -0.712 61.592 62.300 0.006 0.000 0.955 111 V CB 1.455 33.283 31.823 0.007 0.000 0.988 111 V HN 0.255 nan 8.190 nan 0.000 0.471 112 D N 2.722 123.129 120.400 0.011 0.000 2.283 112 D HA 0.420 5.082 4.640 0.037 0.000 0.248 112 D C -0.030 176.221 176.300 -0.082 0.000 1.072 112 D CA 0.091 54.058 54.000 -0.054 0.000 0.929 112 D CB 1.668 42.481 40.800 0.023 0.000 1.182 112 D HN 0.532 nan 8.370 nan 0.000 0.433 113 T N 1.843 116.231 114.554 -0.277 0.000 2.840 113 T HA 0.394 4.766 4.350 0.037 0.000 0.287 113 T C -0.588 173.746 174.700 -0.611 0.000 0.991 113 T CA -0.501 61.381 62.100 -0.363 0.000 0.964 113 T CB 0.278 68.871 68.868 -0.459 0.000 0.954 113 T HN 0.051 nan 8.240 nan 0.000 0.438 114 F N 2.968 122.696 119.950 -0.369 0.000 2.427 114 F HA 0.640 5.190 4.527 0.039 0.000 0.346 114 F C -0.238 175.392 175.800 -0.284 0.000 1.120 114 F CA -1.265 56.605 58.000 -0.217 0.000 1.033 114 F CB 0.844 39.855 39.000 0.019 0.000 1.126 114 F HN 0.438 nan 8.300 nan 0.000 0.462 115 F N 2.458 122.555 119.950 0.246 0.000 2.425 115 F HA 0.698 5.261 4.527 0.060 0.000 0.331 115 F C -0.114 175.783 175.800 0.161 0.000 1.085 115 F CA -1.163 56.952 58.000 0.191 0.000 1.028 115 F CB 1.658 40.767 39.000 0.182 0.000 1.177 115 F HN 0.166 nan 8.300 nan 0.000 0.487 116 V N 2.167 122.275 119.914 0.323 0.000 2.760 116 V HA 0.817 4.960 4.120 0.037 0.000 0.309 116 V C -0.777 175.401 176.094 0.140 0.000 1.077 116 V CA -0.865 61.556 62.300 0.202 0.000 0.910 116 V CB 1.679 33.610 31.823 0.181 0.000 1.008 116 V HN 0.985 nan 8.190 nan 0.000 0.424 117 A N 4.194 127.061 122.820 0.080 0.000 2.440 117 A HA 0.621 4.963 4.320 0.037 0.000 0.251 117 A C 0.637 178.252 177.584 0.051 0.000 1.089 117 A CA 0.478 52.537 52.037 0.037 0.000 0.779 117 A CB 0.249 19.250 19.000 0.003 0.000 1.022 117 A HN 1.394 nan 8.150 nan 0.000 0.492 118 T N 0.192 114.773 114.554 0.045 0.000 2.828 118 T HA 0.549 4.921 4.350 0.037 0.000 0.290 118 T C 0.532 175.253 174.700 0.035 0.000 1.019 118 T CA -0.136 61.995 62.100 0.051 0.000 1.031 118 T CB 0.685 69.579 68.868 0.043 0.000 1.001 118 T HN 1.600 nan 8.240 nan 0.000 0.531 119 A N 2.863 125.709 122.820 0.043 0.000 2.531 119 A HA 0.377 4.719 4.320 0.037 0.000 0.236 119 A C -0.902 176.644 177.584 -0.063 0.000 1.062 119 A CA -1.211 50.815 52.037 -0.019 0.000 0.760 119 A CB -0.644 18.324 19.000 -0.053 0.000 0.995 119 A HN 0.736 nan 8.150 nan 0.000 0.501 120 P HA -0.267 nan 4.420 nan 0.000 0.216 120 P C 1.479 178.742 177.300 -0.061 0.000 1.154 120 P CA 2.067 65.143 63.100 -0.041 0.000 0.865 120 P CB -0.040 31.639 31.700 -0.034 0.000 0.789 121 R N -1.408 118.970 120.500 -0.203 0.000 2.193 121 R HA -0.115 4.247 4.340 0.037 0.000 0.229 121 R C 1.182 177.247 176.300 -0.391 0.000 1.110 121 R CA 1.507 57.432 56.100 -0.292 0.000 0.988 121 R CB -1.169 28.816 30.300 -0.525 0.000 0.871 121 R HN 0.296 nan 8.270 nan 0.000 0.458 122 Y N 1.183 121.372 120.300 -0.185 0.000 2.584 122 Y HA 0.159 4.730 4.550 0.035 0.000 0.254 122 Y C 2.030 177.724 175.900 -0.343 0.000 1.177 122 Y CA -0.224 57.669 58.100 -0.346 0.000 1.216 122 Y CB 0.915 39.234 38.460 -0.235 0.000 1.172 122 Y HN 0.220 nan 8.280 nan 0.000 0.529 123 S N 0.481 116.126 115.700 -0.093 0.000 2.447 123 S HA -0.203 4.289 4.470 0.037 0.000 0.233 123 S C 1.198 175.822 174.600 0.039 0.000 1.006 123 S CA 1.022 59.222 58.200 -0.000 0.000 0.957 123 S CB -0.938 62.305 63.200 0.072 0.000 0.773 123 S HN 0.562 nan 8.310 nan 0.000 0.507 124 F N 0.110 120.077 119.950 0.029 0.000 2.678 124 F HA 0.647 5.194 4.527 0.032 0.000 0.305 124 F C 0.283 176.093 175.800 0.017 0.000 1.090 124 F CA -1.058 56.954 58.000 0.019 0.000 1.272 124 F CB -0.272 38.737 39.000 0.015 0.000 1.060 124 F HN 0.088 nan 8.300 nan 0.000 0.576 125 V N 2.114 121.810 119.914 -0.363 0.000 2.567 125 V HA 0.741 4.883 4.120 0.037 0.000 0.289 125 V C -0.237 175.767 176.094 -0.150 0.000 1.049 125 V CA -0.013 62.139 62.300 -0.247 0.000 0.969 125 V CB 1.505 33.116 31.823 -0.352 0.000 0.995 125 V HN 0.532 nan 8.190 nan 0.000 0.471 126 S N 3.160 118.809 115.700 -0.084 0.000 2.556 126 S HA 0.399 4.892 4.470 0.037 0.000 0.271 126 S C 0.556 175.144 174.600 -0.020 0.000 1.135 126 S CA -0.021 58.145 58.200 -0.058 0.000 0.858 126 S CB 1.663 64.867 63.200 0.006 0.000 1.114 126 S HN 0.648 nan 8.310 nan 0.000 0.468 127 S N 1.616 117.332 115.700 0.027 0.000 2.370 127 S HA -0.136 4.357 4.470 0.037 0.000 0.226 127 S C 2.015 176.658 174.600 0.071 0.000 1.033 127 S CA 1.820 60.067 58.200 0.079 0.000 1.011 127 S CB -0.643 62.644 63.200 0.144 0.000 0.852 127 S HN 0.812 nan 8.310 nan 0.000 0.457 128 S N 0.982 116.716 115.700 0.057 0.000 2.348 128 S HA -0.062 4.431 4.470 0.037 0.000 0.221 128 S C 1.831 176.460 174.600 0.048 0.000 1.033 128 S CA 1.070 59.300 58.200 0.050 0.000 1.010 128 S CB -0.419 62.804 63.200 0.038 0.000 0.891 128 S HN 0.340 nan 8.310 nan 0.000 0.442 129 L N 1.611 122.862 121.223 0.047 0.000 2.141 129 L HA 0.218 4.580 4.340 0.037 0.000 0.209 129 L C 2.456 179.362 176.870 0.060 0.000 1.094 129 L CA 1.775 56.648 54.840 0.055 0.000 0.763 129 L CB -1.131 40.970 42.059 0.070 0.000 0.908 129 L HN 0.347 nan 8.230 nan 0.000 0.437 130 A N -0.682 122.170 122.820 0.053 0.000 1.902 130 A HA -0.228 4.114 4.320 0.037 0.000 0.217 130 A C 2.349 179.973 177.584 0.067 0.000 1.181 130 A CA 1.891 53.961 52.037 0.055 0.000 0.623 130 A CB -0.433 18.587 19.000 0.034 0.000 0.818 130 A HN 0.460 nan 8.150 nan 0.000 0.443 131 K N -0.759 119.685 120.400 0.074 0.000 2.025 131 K HA -0.152 4.191 4.320 0.037 0.000 0.207 131 K C 2.103 178.733 176.600 0.050 0.000 1.049 131 K CA 1.587 57.919 56.287 0.076 0.000 0.933 131 K CB -0.162 32.386 32.500 0.080 0.000 0.714 131 K HN 0.458 nan 8.250 nan 0.000 0.438 132 E N 0.476 120.702 120.200 0.043 0.000 2.058 132 E HA -0.172 4.200 4.350 0.037 0.000 0.194 132 E C 1.903 178.523 176.600 0.034 0.000 0.997 132 E CA 1.188 57.607 56.400 0.033 0.000 0.801 132 E CB -0.027 29.692 29.700 0.031 0.000 0.746 132 E HN 0.008 nan 8.360 nan 0.000 0.450 133 V N 0.473 120.412 119.914 0.043 0.000 2.307 133 V HA -0.251 3.892 4.120 0.037 0.000 0.245 133 V C 2.204 178.322 176.094 0.041 0.000 1.045 133 V CA 1.722 64.048 62.300 0.043 0.000 1.024 133 V CB -0.813 31.044 31.823 0.057 0.000 0.651 133 V HN 0.388 nan 8.190 nan 0.000 0.449 134 A N -0.236 122.612 122.820 0.047 0.000 1.908 134 A HA -0.236 4.106 4.320 0.037 0.000 0.218 134 A C 2.251 179.856 177.584 0.034 0.000 1.181 134 A CA 2.113 54.178 52.037 0.047 0.000 0.627 134 A CB -0.485 18.553 19.000 0.063 0.000 0.818 134 A HN 0.415 nan 8.150 nan 0.000 0.445 135 M N -0.544 119.072 119.600 0.028 0.000 2.108 135 M HA -0.082 4.421 4.480 0.037 0.000 0.261 135 M C 1.751 178.059 176.300 0.013 0.000 1.066 135 M CA 1.333 56.641 55.300 0.015 0.000 1.107 135 M CB -1.124 31.481 32.600 0.008 0.000 1.356 135 M HN 0.364 nan 8.290 nan 0.000 0.406 136 L N -0.653 120.580 121.223 0.016 0.000 2.627 136 L HA 0.117 4.480 4.340 0.037 0.000 0.233 136 L C 1.318 178.197 176.870 0.015 0.000 1.144 136 L CA 0.308 55.156 54.840 0.014 0.000 0.892 136 L CB -0.554 41.514 42.059 0.014 0.000 1.039 136 L HN 0.633 nan 8.230 nan 0.000 0.442 137 G N -0.562 108.249 108.800 0.019 0.000 2.179 137 G HA2 -0.208 3.775 3.960 0.037 0.000 0.220 137 G HA3 -0.208 3.775 3.960 0.037 0.000 0.220 137 G C 0.560 175.474 174.900 0.023 0.000 0.990 137 G CA -0.303 44.809 45.100 0.019 0.000 0.646 137 G HN 0.496 nan 8.290 nan 0.000 0.517 138 G N -0.012 108.805 108.800 0.028 0.000 2.467 138 G HA2 0.459 4.441 3.960 0.037 0.000 0.257 138 G HA3 0.459 4.441 3.960 0.037 0.000 0.257 138 G C -0.481 174.443 174.900 0.040 0.000 1.227 138 G CA 0.511 45.630 45.100 0.033 0.000 0.835 138 G HN 0.359 nan 8.290 nan 0.000 0.556 139 D N 0.685 121.109 120.400 0.041 0.000 2.380 139 D HA 0.221 4.884 4.640 0.037 0.000 0.230 139 D C 0.957 177.291 176.300 0.056 0.000 1.154 139 D CA -0.600 53.426 54.000 0.044 0.000 0.859 139 D CB 1.212 42.035 40.800 0.037 0.000 1.045 139 D HN 0.228 nan 8.370 nan 0.000 0.495 140 V N 1.756 121.704 119.914 0.056 0.000 3.121 140 V HA 0.149 4.291 4.120 0.037 0.000 0.344 140 V C 1.591 177.710 176.094 0.042 0.000 1.390 140 V CA 0.360 62.698 62.300 0.063 0.000 1.177 140 V CB -0.531 31.329 31.823 0.060 0.000 1.163 140 V HN 0.476 nan 8.190 nan 0.000 0.484 141 S N 0.706 116.429 115.700 0.038 0.000 2.419 141 S HA -0.209 4.283 4.470 0.037 0.000 0.235 141 S C 1.482 176.094 174.600 0.020 0.000 1.019 141 S CA 1.703 59.918 58.200 0.024 0.000 0.982 141 S CB -0.550 62.666 63.200 0.025 0.000 0.789 141 S HN 0.754 nan 8.310 nan 0.000 0.490 142 E N 0.691 120.917 120.200 0.044 0.000 2.511 142 E HA 0.162 4.534 4.350 0.037 0.000 0.196 142 E C 1.089 177.727 176.600 0.065 0.000 1.066 142 E CA 0.408 56.846 56.400 0.062 0.000 0.871 142 E CB -0.142 29.612 29.700 0.091 0.000 0.863 142 E HN 0.613 nan 8.360 nan 0.000 0.520 143 L N 0.254 121.482 121.223 0.009 0.000 2.766 143 L HA 0.291 4.654 4.340 0.037 0.000 0.242 143 L C 0.150 176.904 176.870 -0.194 0.000 1.136 143 L CA -0.015 54.775 54.840 -0.083 0.000 0.933 143 L CB 0.352 42.365 42.059 -0.077 0.000 1.241 143 L HN -0.024 nan 8.230 nan 0.000 0.522 144 L N 0.422 121.569 121.223 -0.126 0.000 2.370 144 L HA 0.562 4.924 4.340 0.037 0.000 0.266 144 L C -2.447 174.358 176.870 -0.110 0.000 1.002 144 L CA -1.982 52.781 54.840 -0.129 0.000 0.818 144 L CB 2.360 44.377 42.059 -0.070 0.000 1.325 144 L HN -0.265 nan 8.230 nan 0.000 0.418 145 P HA 0.022 nan 4.420 nan 0.000 0.272 145 P C -0.017 177.249 177.300 -0.057 0.000 1.230 145 P CA -0.150 62.900 63.100 -0.083 0.000 0.788 145 P CB 1.277 32.934 31.700 -0.071 0.000 0.949 146 E N 2.398 122.571 120.200 -0.044 0.000 2.118 146 E HA -0.131 4.241 4.350 0.037 0.000 0.195 146 E C -0.925 175.657 176.600 -0.029 0.000 0.992 146 E CA 1.998 58.381 56.400 -0.029 0.000 0.804 146 E CB -2.013 27.674 29.700 -0.023 0.000 0.741 146 E HN 0.380 nan 8.360 nan 0.000 0.458 147 P HA -0.111 nan 4.420 nan 0.000 0.220 147 P C 1.154 178.417 177.300 -0.061 0.000 1.148 147 P CA 0.892 63.968 63.100 -0.039 0.000 0.803 147 P CB 0.163 31.840 31.700 -0.039 0.000 0.782 148 V N -0.375 119.493 119.914 -0.077 0.000 2.446 148 V HA -0.119 4.023 4.120 0.037 0.000 0.244 148 V C 2.076 178.142 176.094 -0.048 0.000 1.039 148 V CA 1.516 63.747 62.300 -0.115 0.000 1.045 148 V CB -1.033 30.717 31.823 -0.122 0.000 0.681 148 V HN 0.107 nan 8.190 nan 0.000 0.459 149 N N 0.499 119.187 118.700 -0.021 0.000 2.120 149 N HA -0.172 4.590 4.740 0.037 0.000 0.188 149 N C 1.952 177.478 175.510 0.027 0.000 1.024 149 N CA 1.367 54.423 53.050 0.011 0.000 0.852 149 N CB -0.378 38.112 38.487 0.005 0.000 1.003 149 N HN 0.408 nan 8.380 nan 0.000 0.424 150 R N 1.175 121.683 120.500 0.013 0.000 2.094 150 R HA -0.024 4.338 4.340 0.037 0.000 0.239 150 R C 2.173 178.502 176.300 0.048 0.000 1.137 150 R CA 1.438 57.552 56.100 0.023 0.000 0.943 150 R CB 0.028 30.335 30.300 0.011 0.000 0.850 150 R HN 0.216 nan 8.270 nan 0.000 0.433 151 R N -0.113 120.419 120.500 0.053 0.000 2.092 151 R HA -0.114 4.249 4.340 0.037 0.000 0.231 151 R C 2.281 178.713 176.300 0.220 0.000 1.119 151 R CA 0.912 57.087 56.100 0.125 0.000 0.970 151 R CB -0.348 30.011 30.300 0.098 0.000 0.864 151 R HN 0.176 nan 8.270 nan 0.000 0.440 152 L N 1.218 122.562 121.223 0.202 0.000 2.056 152 L HA -0.117 4.246 4.340 0.037 0.000 0.207 152 L C 2.123 179.072 176.870 0.131 0.000 1.078 152 L CA 1.684 56.667 54.840 0.240 0.000 0.749 152 L CB -0.238 41.934 42.059 0.188 0.000 0.901 152 L HN -0.025 nan 8.230 nan 0.000 0.433 153 R N -0.746 119.807 120.500 0.090 0.000 2.096 153 R HA -0.178 4.185 4.340 0.037 0.000 0.235 153 R C 1.950 178.283 176.300 0.055 0.000 1.127 153 R CA 1.539 57.675 56.100 0.060 0.000 0.968 153 R CB -0.435 29.892 30.300 0.045 0.000 0.861 153 R HN 0.419 nan 8.270 nan 0.000 0.440 154 D N 0.294 120.734 120.400 0.066 0.000 2.149 154 D HA -0.090 4.572 4.640 0.037 0.000 0.201 154 D C 1.879 178.207 176.300 0.048 0.000 0.972 154 D CA 0.966 54.999 54.000 0.055 0.000 0.835 154 D CB 0.227 41.064 40.800 0.062 0.000 0.966 154 D HN 0.017 nan 8.370 nan 0.000 0.476 155 R N -0.441 120.096 120.500 0.062 0.000 2.080 155 R HA -0.107 4.255 4.340 0.037 0.000 0.236 155 R C 1.031 177.330 176.300 -0.001 0.000 1.137 155 R CA 0.614 56.721 56.100 0.012 0.000 0.943 155 R CB -0.634 29.648 30.300 -0.030 0.000 0.846 155 R HN 0.222 nan 8.270 nan 0.000 0.431 156 L N 0.617 121.848 121.223 0.013 0.000 2.636 156 L HA -0.002 4.360 4.340 0.037 0.000 0.163 156 L C 0.667 177.544 176.870 0.011 0.000 1.052 156 L CA 0.411 55.256 54.840 0.008 0.000 1.170 156 L CB -0.595 41.475 42.059 0.018 0.000 1.864 156 L HN 0.231 nan 8.230 nan 0.000 0.472 157 N N 0.000 118.707 118.700 0.012 0.000 1.763 157 N HA 0.000 4.762 4.740 0.037 0.000 0.220 157 N CA 0.000 53.057 53.050 0.012 0.000 0.885 157 N CB 0.000 38.497 38.487 0.016 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667