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 1nvi_1_E DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRXX XXXXXVNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKREATP EGDRWVEARE SDQQAAKRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 3 E N -0.055 120.184 120.200 0.066 0.000 2.343 3 E HA 0.570 4.947 4.350 0.044 0.000 0.269 3 E C -0.772 175.989 176.600 0.268 0.000 1.047 3 E CA 0.050 56.567 56.400 0.194 0.000 0.874 3 E CB 0.871 30.783 29.700 0.354 0.000 1.033 3 E HN 0.535 nan 8.360 nan 0.000 0.409 4 T N 3.559 118.252 114.554 0.232 0.000 2.848 4 T HA 0.298 4.674 4.350 0.044 0.000 0.285 4 T C -0.842 173.930 174.700 0.121 0.000 0.995 4 T CA -0.703 61.512 62.100 0.192 0.000 0.970 4 T CB 1.191 70.121 68.868 0.104 0.000 0.976 4 T HN 0.285 nan 8.240 nan 0.000 0.441 5 K N 3.908 124.352 120.400 0.074 0.000 2.358 5 K HA 0.569 4.915 4.320 0.044 0.000 0.260 5 K C -1.178 175.413 176.600 -0.015 0.000 0.956 5 K CA -0.744 55.492 56.287 -0.085 0.000 0.834 5 K CB 0.626 32.930 32.500 -0.327 0.000 1.102 5 K HN 0.389 nan 8.250 nan 0.000 0.431 6 I N 5.039 125.601 120.570 -0.013 0.000 2.436 6 I HA 0.342 4.538 4.170 0.044 0.000 0.289 6 I C -0.763 175.363 176.117 0.016 0.000 1.010 6 I CA -0.963 60.350 61.300 0.021 0.000 1.098 6 I CB 1.565 39.588 38.000 0.037 0.000 1.266 6 I HN 0.320 nan 8.210 nan 0.000 0.434 7 V N 6.767 126.703 119.914 0.036 0.000 2.577 7 V HA 0.508 4.654 4.120 0.044 0.000 0.303 7 V C -0.295 175.855 176.094 0.095 0.000 1.042 7 V CA -0.681 61.644 62.300 0.042 0.000 0.872 7 V CB 2.737 34.567 31.823 0.013 0.000 0.998 7 V HN 0.427 nan 8.190 nan 0.000 0.423 8 V N 3.651 123.624 119.914 0.098 0.000 2.407 8 V HA 0.994 5.140 4.120 0.044 0.000 0.291 8 V C 0.425 176.557 176.094 0.063 0.000 1.018 8 V CA 0.114 62.488 62.300 0.123 0.000 0.842 8 V CB 1.336 33.245 31.823 0.142 0.000 0.996 8 V HN 1.129 nan 8.190 nan 0.000 0.426 9 G N 5.184 114.021 108.800 0.062 0.000 2.523 9 G HA2 0.529 4.516 3.960 0.044 0.000 0.291 9 G HA3 0.529 4.516 3.960 0.044 0.000 0.291 9 G C -2.743 172.185 174.900 0.046 0.000 1.450 9 G CA -0.453 44.670 45.100 0.038 0.000 0.790 9 G HN 0.341 nan 8.290 nan 0.000 0.496 10 P HA -0.015 nan 4.420 nan 0.000 0.225 10 P C 0.511 177.828 177.300 0.027 0.000 1.156 10 P CA 0.546 63.665 63.100 0.030 0.000 0.787 10 P CB 0.146 31.863 31.700 0.029 0.000 0.802 11 Q N 1.903 121.723 119.800 0.033 0.000 2.364 11 Q HA 0.182 4.548 4.340 0.044 0.000 0.267 11 Q C -2.325 173.682 176.000 0.012 0.000 0.999 11 Q CA -1.932 53.884 55.803 0.022 0.000 0.886 11 Q CB -0.808 27.945 28.738 0.026 0.000 1.243 11 Q HN 0.178 nan 8.270 nan 0.000 0.415 12 P HA 0.159 nan 4.420 nan 0.000 0.272 12 P C -0.806 176.447 177.300 -0.078 0.000 1.230 12 P CA -0.119 62.894 63.100 -0.145 0.000 0.788 12 P CB 0.237 31.845 31.700 -0.154 0.000 0.949 13 F N -1.819 118.090 119.950 -0.069 0.000 2.575 13 F HA 0.768 5.315 4.527 0.033 0.000 0.330 13 F C -0.262 175.461 175.800 -0.128 0.000 1.056 13 F CA -1.518 56.414 58.000 -0.112 0.000 0.964 13 F CB 1.113 40.024 39.000 -0.149 0.000 1.258 13 F HN 0.246 nan 8.300 nan 0.000 0.484 14 S N 0.936 116.712 115.700 0.128 0.000 2.605 14 S HA 0.465 4.962 4.470 0.044 0.000 0.308 14 S C 0.291 174.888 174.600 -0.005 0.000 1.113 14 S CA -0.604 57.616 58.200 0.034 0.000 1.049 14 S CB 1.341 64.534 63.200 -0.012 0.000 1.001 14 S HN 0.662 nan 8.310 nan 0.000 0.480 15 V N 5.363 125.274 119.914 -0.005 0.000 2.392 15 V HA -0.081 4.066 4.120 0.044 0.000 0.249 15 V C 2.669 178.758 176.094 -0.009 0.000 1.059 15 V CA 2.537 64.781 62.300 -0.094 0.000 1.051 15 V CB -1.212 30.650 31.823 0.066 0.000 0.658 15 V HN 0.969 nan 8.190 nan 0.000 0.455 16 G N -0.770 108.036 108.800 0.010 0.000 2.432 16 G HA2 -0.213 3.774 3.960 0.044 0.000 0.219 16 G HA3 -0.213 3.774 3.960 0.044 0.000 0.219 16 G C 1.479 176.411 174.900 0.054 0.000 1.135 16 G CA 0.764 45.885 45.100 0.035 0.000 0.767 16 G HN 0.585 nan 8.290 nan 0.000 0.550 17 E N -0.001 120.208 120.200 0.016 0.000 2.112 17 E HA -0.041 4.335 4.350 0.044 0.000 0.190 17 E C 2.325 178.933 176.600 0.013 0.000 0.979 17 E CA 0.583 56.991 56.400 0.013 0.000 0.814 17 E CB 0.074 29.767 29.700 -0.012 0.000 0.762 17 E HN 0.306 nan 8.360 nan 0.000 0.460 18 E N 0.142 120.309 120.200 -0.055 0.000 2.170 18 E HA -0.122 4.254 4.350 0.044 0.000 0.191 18 E C 1.727 178.398 176.600 0.119 0.000 0.981 18 E CA 0.481 56.835 56.400 -0.078 0.000 0.830 18 E CB -0.206 29.200 29.700 -0.489 0.000 0.775 18 E HN 0.335 nan 8.360 nan 0.000 0.470 19 Y N 2.139 122.466 120.300 0.046 0.000 2.145 19 Y HA -0.100 4.475 4.550 0.042 0.000 0.286 19 Y C -0.836 175.130 175.900 0.110 0.000 1.145 19 Y CA 1.617 59.787 58.100 0.117 0.000 1.148 19 Y CB -1.052 37.461 38.460 0.087 0.000 0.981 19 Y HN 0.048 nan 8.280 nan 0.000 0.507 20 P HA -0.219 nan 4.420 nan 0.000 0.216 20 P C 1.045 178.327 177.300 -0.031 0.000 1.153 20 P CA 2.193 65.306 63.100 0.023 0.000 0.858 20 P CB -0.450 31.321 31.700 0.119 0.000 0.789 21 W N 0.031 121.269 121.300 -0.103 0.000 2.358 21 W HA -0.153 4.540 4.660 0.055 0.000 0.303 21 W C 1.960 178.401 176.519 -0.130 0.000 1.208 21 W CA 0.992 58.283 57.345 -0.090 0.000 1.274 21 W CB -1.057 28.371 29.460 -0.053 0.000 1.138 21 W HN -0.196 nan 8.180 nan 0.000 0.515 22 L N 1.303 122.480 121.223 -0.078 0.000 2.042 22 L HA -0.086 4.281 4.340 0.044 0.000 0.210 22 L C 2.369 178.965 176.870 -0.456 0.000 1.076 22 L CA 2.560 57.227 54.840 -0.289 0.000 0.749 22 L CB -1.311 40.699 42.059 -0.082 0.000 0.893 22 L HN 0.095 nan 8.230 nan 0.000 0.432 23 A N -2.075 120.418 122.820 -0.544 0.000 2.251 23 A HA -0.020 4.327 4.320 0.044 0.000 0.209 23 A C 2.045 179.443 177.584 -0.310 0.000 1.187 23 A CA 0.416 52.159 52.037 -0.489 0.000 0.823 23 A CB -0.461 18.096 19.000 -0.739 0.000 0.846 23 A HN 0.484 nan 8.150 nan 0.000 0.486 24 E N 0.458 120.464 120.200 -0.323 0.000 2.085 24 E HA -0.124 4.253 4.350 0.044 0.000 0.194 24 E C 0.495 176.976 176.600 -0.199 0.000 0.994 24 E CA 0.664 56.922 56.400 -0.236 0.000 0.801 24 E CB -0.007 29.526 29.700 -0.280 0.000 0.743 24 E HN 0.512 nan 8.360 nan 0.000 0.453 25 R N 1.525 121.881 120.500 -0.240 0.000 2.316 25 R HA 0.012 4.378 4.340 0.044 0.000 0.314 25 R C 0.081 176.296 176.300 -0.142 0.000 1.069 25 R CA -0.333 55.657 56.100 -0.184 0.000 0.959 25 R CB 0.636 30.812 30.300 -0.206 0.000 0.987 25 R HN 0.117 nan 8.270 nan 0.000 0.446 26 D N 2.361 122.698 120.400 -0.105 0.000 2.264 26 D HA -0.165 4.501 4.640 0.044 0.000 0.208 26 D C 1.659 177.907 176.300 -0.087 0.000 0.966 26 D CA 1.197 55.148 54.000 -0.082 0.000 0.864 26 D CB 0.264 41.028 40.800 -0.060 0.000 0.933 26 D HN 0.627 nan 8.370 nan 0.000 0.499 27 E N 0.536 120.679 120.200 -0.096 0.000 2.274 27 E HA -0.108 4.268 4.350 0.044 0.000 0.194 27 E C -0.286 176.241 176.600 -0.121 0.000 0.996 27 E CA 0.551 56.893 56.400 -0.098 0.000 0.840 27 E CB -0.145 29.501 29.700 -0.089 0.000 0.772 27 E HN 0.128 nan 8.360 nan 0.000 0.491 28 D N 1.850 122.170 120.400 -0.132 0.000 2.453 28 D HA 0.156 4.822 4.640 0.044 0.000 0.223 28 D C 0.919 177.141 176.300 -0.129 0.000 1.183 28 D CA 0.074 53.988 54.000 -0.144 0.000 0.933 28 D CB 1.009 41.712 40.800 -0.161 0.000 1.038 28 D HN 0.263 nan 8.370 nan 0.000 0.513 29 G N 1.328 110.048 108.800 -0.133 0.000 2.509 29 G HA2 0.096 4.082 3.960 0.044 0.000 0.218 29 G HA3 0.096 4.082 3.960 0.044 0.000 0.218 29 G C 0.589 175.446 174.900 -0.072 0.000 1.124 29 G CA 0.225 45.268 45.100 -0.096 0.000 0.776 29 G HN 0.535 nan 8.290 nan 0.000 0.547 30 A N -0.280 122.483 122.820 -0.094 0.000 2.356 30 A HA 0.693 5.039 4.320 0.044 0.000 0.310 30 A C -1.289 176.223 177.584 -0.119 0.000 1.075 30 A CA -0.434 51.548 52.037 -0.090 0.000 0.746 30 A CB 2.242 21.188 19.000 -0.089 0.000 1.221 30 A HN 0.274 nan 8.150 nan 0.000 0.443 31 V N 2.995 122.848 119.914 -0.101 0.000 2.443 31 V HA 0.455 4.601 4.120 0.044 0.000 0.293 31 V C -0.542 175.479 176.094 -0.121 0.000 1.021 31 V CA -0.542 61.706 62.300 -0.086 0.000 0.848 31 V CB 1.493 33.326 31.823 0.017 0.000 0.998 31 V HN 0.669 nan 8.190 nan 0.000 0.424 32 V N 4.329 124.122 119.914 -0.201 0.000 2.459 32 V HA 0.710 4.856 4.120 0.044 0.000 0.295 32 V C 0.321 176.329 176.094 -0.143 0.000 1.029 32 V CA -0.254 61.890 62.300 -0.260 0.000 0.874 32 V CB 2.255 33.804 31.823 -0.457 0.000 0.985 32 V HN 1.029 nan 8.190 nan 0.000 0.438 33 T N 2.050 116.561 114.554 -0.072 0.000 2.908 33 T HA 0.779 5.155 4.350 0.044 0.000 0.290 33 T C -1.095 173.585 174.700 -0.033 0.000 1.034 33 T CA -0.595 61.433 62.100 -0.120 0.000 1.010 33 T CB 1.900 70.797 68.868 0.047 0.000 1.068 33 T HN 0.408 nan 8.240 nan 0.000 0.481 34 F N 1.339 121.123 119.950 -0.277 0.000 2.529 34 F HA 0.643 5.195 4.527 0.042 0.000 0.320 34 F C -0.861 174.884 175.800 -0.092 0.000 1.118 34 F CA -0.338 57.583 58.000 -0.133 0.000 0.915 34 F CB 2.220 41.151 39.000 -0.115 0.000 1.161 34 F HN 0.752 nan 8.300 nan 0.000 0.445 35 T N 4.476 118.531 114.554 -0.831 0.000 2.812 35 T HA 0.620 4.996 4.350 0.044 0.000 0.282 35 T C -0.177 173.974 174.700 -0.916 0.000 0.990 35 T CA -0.688 61.113 62.100 -0.499 0.000 0.960 35 T CB 1.379 70.227 68.868 -0.034 0.000 0.948 35 T HN 0.886 nan 8.240 nan 0.000 0.438 36 G N 2.671 111.226 108.800 -0.407 0.000 2.372 36 G HA2 0.668 4.655 3.960 0.044 0.000 0.323 36 G HA3 0.668 4.655 3.960 0.044 0.000 0.323 36 G C -0.810 174.072 174.900 -0.030 0.000 1.152 36 G CA -0.753 44.277 45.100 -0.116 0.000 0.906 36 G HN 0.575 nan 8.290 nan 0.000 0.460 37 K N 1.248 121.632 120.400 -0.027 0.000 2.340 37 K HA 0.506 4.852 4.320 0.044 0.000 0.244 37 K C -0.692 175.907 176.600 -0.002 0.000 0.973 37 K CA -0.972 55.300 56.287 -0.025 0.000 0.828 37 K CB 2.899 35.377 32.500 -0.037 0.000 1.226 37 K HN 0.251 nan 8.250 nan 0.000 0.437 38 V N 3.162 123.072 119.914 -0.006 0.000 2.485 38 V HA 0.055 4.201 4.120 0.044 0.000 0.287 38 V C 0.564 176.669 176.094 0.019 0.000 1.022 38 V CA -0.017 62.288 62.300 0.010 0.000 1.067 38 V CB -0.310 31.517 31.823 0.008 0.000 0.967 38 V HN 0.638 nan 8.190 nan 0.000 0.479 48 N N 1.417 120.240 118.700 0.205 0.000 2.479 48 N HA 0.711 5.477 4.740 0.044 0.000 0.261 48 N C -0.259 175.288 175.510 0.061 0.000 0.979 48 N CA 0.456 53.582 53.050 0.126 0.000 0.930 48 N CB 1.869 40.386 38.487 0.049 0.000 1.172 48 N HN 0.573 nan 8.380 nan 0.000 0.499 49 A N 1.871 124.630 122.820 -0.103 0.000 2.462 49 A HA 0.331 4.678 4.320 0.044 0.000 0.243 49 A C -0.343 177.040 177.584 -0.336 0.000 1.076 49 A CA -0.083 51.623 52.037 -0.551 0.000 0.773 49 A CB 0.161 18.597 19.000 -0.941 0.000 1.010 49 A HN 0.639 nan 8.150 nan 0.000 0.493 50 L N 2.153 123.168 121.223 -0.348 0.000 2.317 50 L HA 0.678 5.044 4.340 0.044 0.000 0.281 50 L C 0.492 177.220 176.870 -0.237 0.000 1.024 50 L CA 0.289 54.996 54.840 -0.221 0.000 0.810 50 L CB 2.024 44.001 42.059 -0.137 0.000 1.240 50 L HN 0.837 nan 8.230 nan 0.000 0.427 51 T N 3.634 118.083 114.554 -0.175 0.000 2.856 51 T HA 0.592 4.968 4.350 0.044 0.000 0.283 51 T C -0.721 173.992 174.700 0.023 0.000 1.008 51 T CA -0.636 61.404 62.100 -0.101 0.000 0.997 51 T CB 0.950 69.759 68.868 -0.098 0.000 0.992 51 T HN 0.557 nan 8.240 nan 0.000 0.454 52 L N 3.183 124.462 121.223 0.093 0.000 2.295 52 L HA 0.491 4.858 4.340 0.044 0.000 0.281 52 L C 0.321 177.387 176.870 0.327 0.000 1.018 52 L CA -0.645 54.325 54.840 0.216 0.000 0.841 52 L CB 1.264 43.423 42.059 0.167 0.000 1.218 52 L HN 0.811 nan 8.230 nan 0.000 0.424 53 E N 3.329 123.815 120.200 0.477 0.000 2.319 53 E HA 0.366 4.742 4.350 0.044 0.000 0.268 53 E C -1.074 175.956 176.600 0.718 0.000 1.050 53 E CA -0.371 56.376 56.400 0.578 0.000 0.878 53 E CB 0.965 31.040 29.700 0.624 0.000 1.066 53 E HN 0.679 nan 8.360 nan 0.000 0.406 54 H N 0.567 119.897 119.070 0.433 0.000 2.966 54 H HA 0.309 4.892 4.556 0.044 0.000 0.330 54 H C -1.836 173.704 175.328 0.355 0.000 1.292 54 H CA -1.080 55.119 56.048 0.251 0.000 1.127 54 H CB 0.705 30.495 29.762 0.046 0.000 1.863 54 H HN 0.429 nan 8.280 nan 0.000 0.543 55 Y N 2.573 122.743 120.300 -0.216 0.000 2.504 55 Y HA 0.396 4.969 4.550 0.037 0.000 0.339 55 Y C -2.728 172.927 175.900 -0.408 0.000 0.974 55 Y CA -3.577 54.396 58.100 -0.212 0.000 1.232 55 Y CB 0.636 39.090 38.460 -0.009 0.000 1.108 55 Y HN 0.542 nan 8.280 nan 0.000 0.509 56 P HA 0.179 nan 4.420 nan 0.000 0.265 56 P C 0.776 178.091 177.300 0.026 0.000 1.193 56 P CA 2.017 65.059 63.100 -0.096 0.000 0.765 56 P CB 0.862 32.547 31.700 -0.024 0.000 0.823 57 G N 3.196 111.992 108.800 -0.007 0.000 3.757 57 G HA2 -0.423 3.563 3.960 0.044 0.000 0.215 57 G HA3 -0.423 3.563 3.960 0.044 0.000 0.215 57 G C 1.177 175.960 174.900 -0.196 0.000 1.411 57 G CA 0.456 45.514 45.100 -0.070 0.000 0.896 57 G HN 0.534 nan 8.290 nan 0.000 0.581 58 M N 0.583 119.911 119.600 -0.454 0.000 2.213 58 M HA 0.011 4.517 4.480 0.044 0.000 0.263 58 M C 2.479 178.568 176.300 -0.351 0.000 1.062 58 M CA 2.801 57.765 55.300 -0.560 0.000 1.105 58 M CB -0.298 31.601 32.600 -1.168 0.000 1.385 58 M HN 0.451 nan 8.290 nan 0.000 0.417 59 T N 0.491 114.871 114.554 -0.290 0.000 2.708 59 T HA -0.165 4.212 4.350 0.044 0.000 0.266 59 T C 1.327 175.947 174.700 -0.134 0.000 1.037 59 T CA 2.052 63.986 62.100 -0.277 0.000 1.146 59 T CB -0.103 68.598 68.868 -0.279 0.000 0.865 59 T HN 0.486 nan 8.240 nan 0.000 0.435 60 E N 0.800 120.966 120.200 -0.056 0.000 2.077 60 E HA -0.066 4.310 4.350 0.044 0.000 0.193 60 E C 2.133 178.717 176.600 -0.028 0.000 0.989 60 E CA 0.952 57.347 56.400 -0.008 0.000 0.800 60 E CB -0.121 29.587 29.700 0.013 0.000 0.746 60 E HN 0.448 nan 8.360 nan 0.000 0.452 61 K N 0.622 120.982 120.400 -0.066 0.000 2.026 61 K HA -0.111 4.235 4.320 0.044 0.000 0.208 61 K C 2.118 178.687 176.600 -0.052 0.000 1.048 61 K CA 1.314 57.564 56.287 -0.062 0.000 0.929 61 K CB -0.165 32.276 32.500 -0.098 0.000 0.713 61 K HN 0.137 nan 8.250 nan 0.000 0.439 62 A N 1.612 124.382 122.820 -0.083 0.000 1.877 62 A HA -0.125 4.222 4.320 0.044 0.000 0.216 62 A C 2.183 179.763 177.584 -0.007 0.000 1.186 62 A CA 1.392 53.392 52.037 -0.061 0.000 0.620 62 A CB -0.644 18.288 19.000 -0.114 0.000 0.822 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 L N -0.908 120.316 121.223 0.003 0.000 2.056 63 L HA -0.186 4.180 4.340 0.044 0.000 0.207 63 L C 3.119 180.018 176.870 0.048 0.000 1.078 63 L CA 1.040 55.909 54.840 0.047 0.000 0.749 63 L CB -0.606 41.499 42.059 0.077 0.000 0.901 63 L HN 0.451 nan 8.230 nan 0.000 0.433 64 A N -0.035 122.805 122.820 0.033 0.000 1.940 64 A HA -0.231 4.116 4.320 0.044 0.000 0.219 64 A C 2.143 179.753 177.584 0.043 0.000 1.176 64 A CA 1.750 53.808 52.037 0.035 0.000 0.631 64 A CB -0.406 18.607 19.000 0.021 0.000 0.814 64 A HN 0.467 nan 8.150 nan 0.000 0.446 65 E N -0.504 119.721 120.200 0.042 0.000 2.107 65 E HA -0.088 4.288 4.350 0.044 0.000 0.191 65 E C 1.834 178.495 176.600 0.101 0.000 0.982 65 E CA 0.983 57.418 56.400 0.059 0.000 0.809 65 E CB -0.235 29.493 29.700 0.046 0.000 0.756 65 E HN 0.706 nan 8.360 nan 0.000 0.459 66 I N 0.546 121.183 120.570 0.112 0.000 2.226 66 I HA -0.252 3.944 4.170 0.044 0.000 0.245 66 I C 2.275 178.485 176.117 0.155 0.000 1.100 66 I CA 0.801 62.195 61.300 0.156 0.000 1.374 66 I CB -0.133 37.937 38.000 0.116 0.000 1.057 66 I HN -0.012 nan 8.210 nan 0.000 0.413 67 V N 0.533 120.509 119.914 0.103 0.000 2.427 67 V HA -0.277 3.869 4.120 0.044 0.000 0.248 67 V C 2.069 178.209 176.094 0.076 0.000 1.051 67 V CA 1.842 64.194 62.300 0.086 0.000 1.048 67 V CB -0.661 31.199 31.823 0.062 0.000 0.666 67 V HN 0.384 nan 8.190 nan 0.000 0.456 68 D N -0.081 120.359 120.400 0.067 0.000 2.116 68 D HA -0.228 4.438 4.640 0.044 0.000 0.193 68 D C 2.191 178.513 176.300 0.037 0.000 0.998 68 D CA 1.812 55.840 54.000 0.047 0.000 0.836 68 D CB -0.124 40.702 40.800 0.043 0.000 0.951 68 D HN 0.608 nan 8.370 nan 0.000 0.449 69 E N 0.092 120.336 120.200 0.072 0.000 2.106 69 E HA -0.119 4.257 4.350 0.044 0.000 0.192 69 E C 1.955 178.501 176.600 -0.091 0.000 0.984 69 E CA 1.047 57.472 56.400 0.041 0.000 0.806 69 E CB -0.019 29.787 29.700 0.177 0.000 0.750 69 E HN 0.191 nan 8.360 nan 0.000 0.458 70 A N 1.105 123.926 122.820 0.001 0.000 1.902 70 A HA -0.171 4.175 4.320 0.044 0.000 0.217 70 A C 2.132 179.737 177.584 0.035 0.000 1.181 70 A CA 1.456 53.471 52.037 -0.036 0.000 0.623 70 A CB -0.440 18.628 19.000 0.113 0.000 0.818 70 A HN 0.180 nan 8.150 nan 0.000 0.443 71 R N -0.447 120.062 120.500 0.016 0.000 2.148 71 R HA -0.079 4.288 4.340 0.044 0.000 0.227 71 R C 1.684 177.957 176.300 -0.046 0.000 1.103 71 R CA 1.437 57.543 56.100 0.010 0.000 0.983 71 R CB -0.393 29.913 30.300 0.010 0.000 0.874 71 R HN 0.694 nan 8.270 nan 0.000 0.451 72 N N 0.161 118.802 118.700 -0.098 0.000 2.331 72 N HA -0.078 4.688 4.740 0.044 0.000 0.180 72 N C 1.562 176.920 175.510 -0.252 0.000 1.019 72 N CA 0.668 53.634 53.050 -0.140 0.000 0.881 72 N CB 0.130 38.543 38.487 -0.123 0.000 0.972 72 N HN 0.126 nan 8.380 nan 0.000 0.435 73 R N -1.045 119.201 120.500 -0.423 0.000 2.156 73 R HA 0.123 4.489 4.340 0.044 0.000 0.207 73 R C -0.052 175.734 176.300 -0.858 0.000 1.040 73 R CA 0.590 56.191 56.100 -0.831 0.000 1.013 73 R CB 0.388 29.750 30.300 -1.563 0.000 0.931 73 R HN 0.139 nan 8.270 nan 0.000 0.465 74 W N 1.067 122.256 121.300 -0.185 0.000 2.936 74 W HA 0.334 5.020 4.660 0.043 0.000 0.338 74 W C -2.472 173.988 176.519 -0.097 0.000 1.121 74 W CA -2.536 54.732 57.345 -0.128 0.000 1.209 74 W CB 1.192 30.563 29.460 -0.149 0.000 1.420 74 W HN -0.262 nan 8.180 nan 0.000 0.516 75 P HA 0.244 nan 4.420 nan 0.000 0.266 75 P C -0.490 176.839 177.300 0.049 0.000 1.586 75 P CA 0.309 63.450 63.100 0.068 0.000 1.088 75 P CB 0.348 32.080 31.700 0.053 0.000 1.584 76 L N 2.154 123.395 121.223 0.030 0.000 2.334 76 L HA 0.575 4.941 4.340 0.044 0.000 0.275 76 L C 1.525 178.372 176.870 -0.038 0.000 1.036 76 L CA -0.541 54.294 54.840 -0.009 0.000 0.807 76 L CB 1.753 43.811 42.059 -0.002 0.000 1.231 76 L HN 0.303 nan 8.230 nan 0.000 0.438 77 G N 1.968 110.724 108.800 -0.073 0.000 3.348 77 G HA2 0.219 4.205 3.960 0.044 0.000 0.180 77 G HA3 0.219 4.205 3.960 0.044 0.000 0.180 77 G C 0.123 174.960 174.900 -0.105 0.000 1.915 77 G CA -0.479 44.560 45.100 -0.101 0.000 0.937 77 G HN 0.485 nan 8.290 nan 0.000 0.564 78 R N -0.817 119.576 120.500 -0.178 0.000 2.543 78 R HA 0.468 4.834 4.340 0.044 0.000 0.277 78 R C -1.065 175.205 176.300 -0.050 0.000 1.074 78 R CA -0.101 55.885 56.100 -0.189 0.000 1.076 78 R CB 1.326 31.296 30.300 -0.550 0.000 0.993 78 R HN 0.129 nan 8.270 nan 0.000 0.459 79 V N 1.989 121.959 119.914 0.094 0.000 2.709 79 V HA 0.352 4.498 4.120 0.044 0.000 0.308 79 V C -0.418 175.815 176.094 0.230 0.000 1.062 79 V CA -0.708 61.657 62.300 0.107 0.000 0.901 79 V CB 2.448 34.301 31.823 0.050 0.000 1.003 79 V HN 0.780 nan 8.190 nan 0.000 0.425 80 T N 3.523 118.191 114.554 0.189 0.000 2.848 80 T HA 0.675 5.051 4.350 0.044 0.000 0.285 80 T C -0.871 173.888 174.700 0.098 0.000 0.995 80 T CA -0.437 61.782 62.100 0.198 0.000 0.970 80 T CB 1.742 70.823 68.868 0.354 0.000 0.976 80 T HN 0.378 nan 8.240 nan 0.000 0.441 81 V N 4.866 124.827 119.914 0.079 0.000 2.525 81 V HA 0.564 4.710 4.120 0.044 0.000 0.299 81 V C -0.655 175.478 176.094 0.065 0.000 1.034 81 V CA -0.740 61.592 62.300 0.054 0.000 0.863 81 V CB 1.516 33.372 31.823 0.055 0.000 0.999 81 V HN 0.798 nan 8.190 nan 0.000 0.423 82 I N 4.590 125.180 120.570 0.033 0.000 2.465 82 I HA 0.545 4.741 4.170 0.044 0.000 0.291 82 I C -0.870 175.269 176.117 0.036 0.000 1.014 82 I CA -0.539 60.753 61.300 -0.013 0.000 1.093 82 I CB 1.934 39.792 38.000 -0.237 0.000 1.267 82 I HN 0.585 nan 8.210 nan 0.000 0.431 83 H N 6.478 125.572 119.070 0.039 0.000 2.782 83 H HA 0.501 5.079 4.556 0.037 0.000 0.347 83 H C -0.887 174.445 175.328 0.007 0.000 1.038 83 H CA -0.666 55.369 56.048 -0.022 0.000 1.255 83 H CB 1.941 31.596 29.762 -0.179 0.000 1.623 83 H HN 0.572 nan 8.280 nan 0.000 0.525 84 R N 3.466 124.053 120.500 0.146 0.000 2.560 84 R HA 0.466 4.832 4.340 0.044 0.000 0.270 84 R C 0.334 176.725 176.300 0.151 0.000 1.074 84 R CA -0.449 55.732 56.100 0.136 0.000 1.140 84 R CB 1.114 31.450 30.300 0.060 0.000 1.073 84 R HN 0.583 nan 8.270 nan 0.000 0.527 85 I N -3.155 117.464 120.570 0.080 0.000 3.343 85 I HA 0.799 4.995 4.170 0.044 0.000 0.315 85 I C 0.350 176.494 176.117 0.045 0.000 1.153 85 I CA -0.807 60.535 61.300 0.071 0.000 0.952 85 I CB 1.933 39.917 38.000 -0.026 0.000 1.287 85 I HN 0.735 nan 8.210 nan 0.000 0.472 86 G N 2.401 111.240 108.800 0.064 0.000 2.584 86 G HA2 -0.173 3.814 3.960 0.044 0.000 0.229 86 G HA3 -0.173 3.814 3.960 0.044 0.000 0.229 86 G C -0.579 174.300 174.900 -0.035 0.000 1.320 86 G CA 0.215 45.333 45.100 0.031 0.000 0.891 86 G HN 1.296 nan 8.290 nan 0.000 0.573 87 E N -0.049 120.098 120.200 -0.090 0.000 2.259 87 E HA 0.668 5.044 4.350 0.044 0.000 0.281 87 E C 0.104 176.522 176.600 -0.304 0.000 1.027 87 E CA -0.745 55.515 56.400 -0.235 0.000 0.838 87 E CB 1.169 30.695 29.700 -0.290 0.000 1.066 87 E HN 0.657 nan 8.360 nan 0.000 0.401 88 L N 2.571 123.543 121.223 -0.418 0.000 2.283 88 L HA 0.641 5.007 4.340 0.044 0.000 0.259 88 L C -0.911 175.620 176.870 -0.565 0.000 1.027 88 L CA -1.104 53.529 54.840 -0.346 0.000 0.828 88 L CB 1.401 43.368 42.059 -0.153 0.000 1.380 88 L HN 0.666 nan 8.230 nan 0.000 0.425 89 W N -0.347 120.931 121.300 -0.037 0.000 2.882 89 W HA 0.478 5.163 4.660 0.041 0.000 0.345 89 W C -2.311 174.186 176.519 -0.037 0.000 1.125 89 W CA -1.782 55.543 57.345 -0.034 0.000 1.167 89 W CB 0.919 30.357 29.460 -0.037 0.000 1.431 89 W HN 0.083 nan 8.180 nan 0.000 0.543 90 P HA 0.047 nan 4.420 nan 0.000 0.260 90 P C 0.761 178.117 177.300 0.093 0.000 1.172 90 P CA 2.242 65.414 63.100 0.121 0.000 0.760 90 P CB 0.175 31.944 31.700 0.114 0.000 0.773 91 G N 2.312 111.139 108.800 0.046 0.000 2.232 91 G HA2 -0.183 3.803 3.960 0.044 0.000 0.226 91 G HA3 -0.183 3.803 3.960 0.044 0.000 0.226 91 G C -0.010 174.884 174.900 -0.010 0.000 0.996 91 G CA -0.376 44.732 45.100 0.014 0.000 0.626 91 G HN 0.483 nan 8.290 nan 0.000 0.509 92 D N 1.858 122.262 120.400 0.006 0.000 2.414 92 D HA 0.413 5.080 4.640 0.044 0.000 0.242 92 D C 0.666 176.905 176.300 -0.101 0.000 1.129 92 D CA 0.260 54.231 54.000 -0.047 0.000 0.885 92 D CB 0.612 41.403 40.800 -0.015 0.000 1.198 92 D HN 0.528 nan 8.370 nan 0.000 0.437 93 E N 1.426 121.502 120.200 -0.207 0.000 2.259 93 E HA 0.163 4.539 4.350 0.044 0.000 0.281 93 E C 0.800 177.270 176.600 -0.217 0.000 1.037 93 E CA -0.220 56.044 56.400 -0.226 0.000 0.854 93 E CB 1.833 31.295 29.700 -0.397 0.000 1.051 93 E HN 0.472 nan 8.360 nan 0.000 0.409 94 I N 2.533 123.077 120.570 -0.043 0.000 3.616 94 I HA 0.146 4.342 4.170 0.044 0.000 0.296 94 I C -0.149 175.917 176.117 -0.085 0.000 1.226 94 I CA 0.368 61.614 61.300 -0.090 0.000 1.394 94 I CB 1.101 39.008 38.000 -0.154 0.000 1.171 94 I HN 0.288 nan 8.210 nan 0.000 0.442 95 V N 1.079 121.041 119.914 0.081 0.000 2.888 95 V HA 0.492 4.638 4.120 0.044 0.000 0.309 95 V C -1.990 174.183 176.094 0.133 0.000 1.114 95 V CA -0.659 61.625 62.300 -0.026 0.000 0.940 95 V CB 2.330 34.038 31.823 -0.191 0.000 1.021 95 V HN 0.203 nan 8.190 nan 0.000 0.426 96 F N 5.891 125.666 119.950 -0.291 0.000 2.557 96 F HA 0.820 5.373 4.527 0.043 0.000 0.316 96 F C -1.275 174.442 175.800 -0.139 0.000 1.141 96 F CA -0.468 57.333 58.000 -0.332 0.000 0.922 96 F CB 2.070 40.524 39.000 -0.910 0.000 1.194 96 F HN 0.353 nan 8.300 nan 0.000 0.443 97 V N 5.039 124.548 119.914 -0.674 0.000 2.483 97 V HA 0.791 4.937 4.120 0.044 0.000 0.297 97 V C -0.092 175.503 176.094 -0.833 0.000 1.027 97 V CA -0.565 61.417 62.300 -0.529 0.000 0.855 97 V CB 1.527 33.234 31.823 -0.193 0.000 0.995 97 V HN 1.015 nan 8.190 nan 0.000 0.424 98 G N 3.278 111.714 108.800 -0.607 0.000 2.590 98 G HA2 0.698 4.684 3.960 0.044 0.000 0.310 98 G HA3 0.698 4.684 3.960 0.044 0.000 0.310 98 G C -1.482 173.332 174.900 -0.144 0.000 1.347 98 G CA -0.516 44.377 45.100 -0.344 0.000 0.963 98 G HN 0.555 nan 8.290 nan 0.000 0.494 99 V N 1.167 120.991 119.914 -0.151 0.000 2.841 99 V HA 0.795 4.942 4.120 0.044 0.000 0.310 99 V C 0.155 176.158 176.094 -0.152 0.000 1.090 99 V CA -0.688 61.527 62.300 -0.142 0.000 0.930 99 V CB 2.255 33.965 31.823 -0.188 0.000 1.014 99 V HN 1.125 nan 8.190 nan 0.000 0.425 100 T N 0.193 114.662 114.554 -0.142 0.000 2.924 100 T HA 0.879 5.256 4.350 0.044 0.000 0.291 100 T C -0.523 174.097 174.700 -0.133 0.000 1.045 100 T CA -0.700 61.309 62.100 -0.152 0.000 1.015 100 T CB 2.026 70.790 68.868 -0.173 0.000 1.103 100 T HN 0.791 nan 8.240 nan 0.000 0.496 101 S N -1.011 114.611 115.700 -0.129 0.000 2.615 101 S HA 0.649 5.145 4.470 0.044 0.000 0.269 101 S C 1.180 175.698 174.600 -0.138 0.000 1.161 101 S CA -0.067 58.071 58.200 -0.104 0.000 0.817 101 S CB 0.907 64.064 63.200 -0.071 0.000 1.131 101 S HN 1.260 nan 8.310 nan 0.000 0.467 102 A N 1.206 123.923 122.820 -0.172 0.000 1.933 102 A HA 0.129 4.475 4.320 0.044 0.000 0.218 102 A C 0.657 177.933 177.584 -0.514 0.000 1.175 102 A CA 1.324 53.147 52.037 -0.356 0.000 0.628 102 A CB -0.526 18.221 19.000 -0.422 0.000 0.814 102 A HN 0.765 nan 8.150 nan 0.000 0.444 103 H N -2.494 116.573 119.070 -0.006 0.000 2.865 103 H HA 0.337 4.920 4.556 0.044 0.000 0.372 103 H C 1.012 176.346 175.328 0.009 0.000 1.173 103 H CA -0.101 55.954 56.048 0.011 0.000 1.147 103 H CB 1.203 30.985 29.762 0.033 0.000 1.805 103 H HN 0.385 nan 8.280 nan 0.000 0.553 104 R N -0.044 120.567 120.500 0.184 0.000 2.090 104 R HA -0.093 4.273 4.340 0.044 0.000 0.228 104 R C 1.511 177.936 176.300 0.209 0.000 1.110 104 R CA 1.776 57.959 56.100 0.139 0.000 0.973 104 R CB -0.263 30.174 30.300 0.229 0.000 0.869 104 R HN 0.446 nan 8.270 nan 0.000 0.440 105 S N 0.709 116.537 115.700 0.213 0.000 2.382 105 S HA -0.080 4.416 4.470 0.044 0.000 0.228 105 S C 2.041 176.704 174.600 0.105 0.000 1.027 105 S CA 1.308 59.631 58.200 0.206 0.000 0.991 105 S CB -0.257 63.040 63.200 0.163 0.000 0.823 105 S HN 0.367 nan 8.310 nan 0.000 0.469 106 S N 2.138 117.875 115.700 0.062 0.000 2.368 106 S HA 0.143 4.640 4.470 0.044 0.000 0.224 106 S C 2.325 176.723 174.600 -0.336 0.000 1.029 106 S CA 0.997 59.131 58.200 -0.110 0.000 0.988 106 S CB -0.778 62.474 63.200 0.088 0.000 0.838 106 S HN 0.792 nan 8.310 nan 0.000 0.462 107 A N 0.583 123.282 122.820 -0.202 0.000 1.898 107 A HA 0.015 4.361 4.320 0.044 0.000 0.216 107 A C 1.862 179.259 177.584 -0.313 0.000 1.181 107 A CA 1.146 53.012 52.037 -0.285 0.000 0.620 107 A CB -0.852 17.976 19.000 -0.286 0.000 0.819 107 A HN 0.496 nan 8.150 nan 0.000 0.442 108 F N 0.057 119.903 119.950 -0.173 0.000 2.146 108 F HA -0.137 4.416 4.527 0.044 0.000 0.298 108 F C 2.572 178.248 175.800 -0.205 0.000 1.096 108 F CA 1.696 59.619 58.000 -0.129 0.000 1.275 108 F CB -0.087 38.887 39.000 -0.043 0.000 1.008 108 F HN 0.292 nan 8.300 nan 0.000 0.480 109 E N 0.065 120.183 120.200 -0.136 0.000 2.028 109 E HA -0.191 4.185 4.350 0.044 0.000 0.191 109 E C 2.385 178.399 176.600 -0.976 0.000 0.988 109 E CA 0.985 57.189 56.400 -0.327 0.000 0.799 109 E CB -0.341 29.208 29.700 -0.252 0.000 0.755 109 E HN 0.359 nan 8.360 nan 0.000 0.447 110 A N 1.152 123.133 122.820 -1.399 0.000 1.933 110 A HA -0.108 4.238 4.320 0.044 0.000 0.218 110 A C 2.406 179.657 177.584 -0.554 0.000 1.175 110 A CA 1.714 53.005 52.037 -1.244 0.000 0.628 110 A CB -1.139 17.328 19.000 -0.888 0.000 0.814 110 A HN 0.367 nan 8.150 nan 0.000 0.444 111 G N -0.927 107.637 108.800 -0.393 0.000 2.418 111 G HA2 -0.281 3.706 3.960 0.044 0.000 0.217 111 G HA3 -0.281 3.706 3.960 0.044 0.000 0.217 111 G C 1.646 176.416 174.900 -0.216 0.000 1.158 111 G CA 1.156 46.111 45.100 -0.241 0.000 0.771 111 G HN 0.629 nan 8.290 nan 0.000 0.545 112 Q N -0.921 118.770 119.800 -0.182 0.000 2.096 112 Q HA -0.015 4.351 4.340 0.044 0.000 0.197 112 Q C 2.163 178.072 176.000 -0.151 0.000 0.964 112 Q CA 0.807 56.561 55.803 -0.082 0.000 0.838 112 Q CB -0.262 28.578 28.738 0.169 0.000 0.906 112 Q HN 0.450 nan 8.270 nan 0.000 0.444 113 F N 0.951 120.486 119.950 -0.691 0.000 2.091 113 F HA -0.248 4.305 4.527 0.044 0.000 0.299 113 F C 1.728 177.237 175.800 -0.486 0.000 1.103 113 F CA 1.657 59.049 58.000 -1.014 0.000 1.228 113 F CB -0.143 38.045 39.000 -1.354 0.000 0.984 113 F HN 0.070 nan 8.300 nan 0.000 0.477 114 I N -0.396 120.015 120.570 -0.265 0.000 2.226 114 I HA -0.331 3.866 4.170 0.044 0.000 0.245 114 I C 2.337 178.344 176.117 -0.184 0.000 1.100 114 I CA 0.971 62.152 61.300 -0.197 0.000 1.374 114 I CB -0.400 37.551 38.000 -0.083 0.000 1.057 114 I HN 0.241 nan 8.210 nan 0.000 0.413 115 M N -0.167 119.312 119.600 -0.200 0.000 2.175 115 M HA -0.171 4.335 4.480 0.044 0.000 0.264 115 M C 1.825 178.058 176.300 -0.111 0.000 1.063 115 M CA 1.672 56.859 55.300 -0.188 0.000 1.119 115 M CB -1.117 31.247 32.600 -0.392 0.000 1.377 115 M HN 0.164 nan 8.290 nan 0.000 0.415 116 D N -0.789 119.561 120.400 -0.083 0.000 2.117 116 D HA -0.157 4.510 4.640 0.044 0.000 0.197 116 D C 2.020 178.347 176.300 0.045 0.000 0.987 116 D CA 1.349 55.373 54.000 0.041 0.000 0.829 116 D CB -0.362 40.579 40.800 0.235 0.000 0.961 116 D HN 0.425 nan 8.370 nan 0.000 0.460 117 Y N 0.614 120.720 120.300 -0.323 0.000 2.263 117 Y HA -0.066 4.509 4.550 0.042 0.000 0.292 117 Y C 2.450 178.256 175.900 -0.156 0.000 1.130 117 Y CA 0.115 58.035 58.100 -0.300 0.000 1.179 117 Y CB -0.019 38.125 38.460 -0.527 0.000 0.998 117 Y HN -0.074 nan 8.280 nan 0.000 0.532 118 L N 0.494 121.733 121.223 0.026 0.000 2.042 118 L HA -0.259 4.108 4.340 0.044 0.000 0.210 118 L C 2.025 178.922 176.870 0.044 0.000 1.076 118 L CA 1.706 56.577 54.840 0.051 0.000 0.749 118 L CB -0.250 41.856 42.059 0.079 0.000 0.893 118 L HN 0.100 nan 8.230 nan 0.000 0.432 119 K N -0.969 119.443 120.400 0.020 0.000 2.365 119 K HA -0.075 4.271 4.320 0.044 0.000 0.199 119 K C 1.610 178.204 176.600 -0.010 0.000 1.045 119 K CA 1.576 57.875 56.287 0.020 0.000 0.962 119 K CB -0.013 32.498 32.500 0.017 0.000 0.759 119 K HN 0.608 nan 8.250 nan 0.000 0.469 120 T N -3.232 111.292 114.554 -0.050 0.000 2.959 120 T HA 0.200 4.577 4.350 0.044 0.000 0.254 120 T C 1.580 176.216 174.700 -0.107 0.000 1.003 120 T CA -0.407 61.644 62.100 -0.082 0.000 0.950 120 T CB 0.342 69.133 68.868 -0.127 0.000 1.090 120 T HN 0.040 nan 8.240 nan 0.000 0.503 121 R N 0.495 120.929 120.500 -0.110 0.000 2.517 121 R HA 0.545 4.912 4.340 0.044 0.000 0.265 121 R C 0.399 176.636 176.300 -0.106 0.000 0.921 121 R CA 0.112 56.145 56.100 -0.112 0.000 1.054 121 R CB 0.895 31.113 30.300 -0.137 0.000 1.340 121 R HN 0.328 nan 8.270 nan 0.000 0.551 122 A N 3.491 126.254 122.820 -0.095 0.000 2.309 122 A HA 0.356 4.703 4.320 0.044 0.000 0.290 122 A C -2.238 175.126 177.584 -0.367 0.000 1.206 122 A CA -1.478 50.460 52.037 -0.165 0.000 0.850 122 A CB 0.037 19.054 19.000 0.028 0.000 1.118 122 A HN -0.094 nan 8.150 nan 0.000 0.523 123 P HA 0.280 nan 4.420 nan 0.000 0.263 123 P C -1.147 175.343 177.300 -1.349 0.000 1.601 123 P CA 0.711 63.325 63.100 -0.811 0.000 1.161 123 P CB -0.646 30.870 31.700 -0.307 0.000 1.730 124 F N 1.820 121.085 119.950 -1.141 0.000 2.576 124 F HA 0.574 5.119 4.527 0.030 0.000 0.313 124 F C -0.071 175.126 175.800 -1.005 0.000 1.078 124 F CA -0.565 56.941 58.000 -0.823 0.000 0.921 124 F CB 2.254 40.968 39.000 -0.476 0.000 1.232 124 F HN 0.149 nan 8.300 nan 0.000 0.459 125 W N 2.196 123.708 121.300 0.353 0.000 2.957 125 W HA 0.426 5.108 4.660 0.037 0.000 0.336 125 W C -1.089 175.677 176.519 0.412 0.000 1.087 125 W CA -1.040 56.509 57.345 0.340 0.000 1.235 125 W CB 2.094 31.712 29.460 0.263 0.000 1.399 125 W HN 0.276 nan 8.180 nan 0.000 0.480 126 K N 2.556 123.268 120.400 0.520 0.000 2.183 126 K HA 0.502 4.848 4.320 0.044 0.000 0.274 126 K C -0.157 176.581 176.600 0.231 0.000 1.009 126 K CA -0.774 55.697 56.287 0.306 0.000 0.888 126 K CB 2.480 35.092 32.500 0.187 0.000 1.078 126 K HN 0.311 nan 8.250 nan 0.000 0.459 127 R N 2.642 123.072 120.500 -0.116 0.000 2.534 127 R HA 0.193 4.559 4.340 0.044 0.000 0.301 127 R C -0.753 175.363 176.300 -0.306 0.000 0.961 127 R CA -0.404 55.380 56.100 -0.526 0.000 0.871 127 R CB 1.223 30.798 30.300 -1.208 0.000 1.170 127 R HN 0.648 nan 8.270 nan 0.000 0.446 128 E N 1.698 121.752 120.200 -0.243 0.000 2.239 128 E HA 0.371 4.747 4.350 0.044 0.000 0.261 128 E C -0.036 176.464 176.600 -0.166 0.000 1.016 128 E CA -0.320 55.986 56.400 -0.156 0.000 0.882 128 E CB 1.704 31.357 29.700 -0.078 0.000 1.190 128 E HN 0.724 nan 8.360 nan 0.000 0.415 129 A N 0.678 123.430 122.820 -0.114 0.000 1.920 129 A HA 0.056 4.403 4.320 0.044 0.000 0.209 129 A C 0.511 178.063 177.584 -0.053 0.000 1.229 129 A CA 0.867 52.849 52.037 -0.093 0.000 0.671 129 A CB -0.625 18.333 19.000 -0.070 0.000 0.886 129 A HN 0.838 nan 8.150 nan 0.000 0.461 130 T N -2.568 111.969 114.554 -0.028 0.000 0.544 130 T HA -0.140 4.237 4.350 0.044 0.000 0.774 130 T C -1.103 173.595 174.700 -0.003 0.000 0.992 130 T CA 0.460 62.554 62.100 -0.009 0.000 4.075 130 T CB -1.365 67.496 68.868 -0.012 0.000 2.302 130 T HN 0.206 nan 8.240 nan 0.000 0.398 131 P HA -0.122 nan 4.420 nan 0.000 0.218 131 P C 1.110 178.412 177.300 0.003 0.000 1.165 131 P CA 1.919 65.023 63.100 0.008 0.000 0.922 131 P CB -0.016 31.689 31.700 0.009 0.000 0.794 132 E N -0.821 119.379 120.200 0.001 0.000 2.370 132 E HA 0.409 4.785 4.350 0.044 0.000 0.194 132 E C 0.262 176.860 176.600 -0.004 0.000 1.057 132 E CA -0.033 56.367 56.400 0.001 0.000 1.011 132 E CB -0.448 29.255 29.700 0.004 0.000 1.132 132 E HN 0.250 nan 8.360 nan 0.000 0.450 133 G N -0.124 108.668 108.800 -0.014 0.000 2.347 133 G HA2 -0.104 3.882 3.960 0.044 0.000 0.477 133 G HA3 -0.104 3.882 3.960 0.044 0.000 0.477 133 G C -1.475 173.395 174.900 -0.051 0.000 1.349 133 G CA -0.934 44.150 45.100 -0.025 0.000 1.000 133 G HN 0.060 nan 8.290 nan 0.000 0.605 134 D N 0.207 120.559 120.400 -0.080 0.000 2.304 134 D HA 0.514 5.180 4.640 0.044 0.000 0.247 134 D C 0.475 176.684 176.300 -0.151 0.000 1.089 134 D CA 0.116 54.022 54.000 -0.157 0.000 0.910 134 D CB 1.763 42.421 40.800 -0.235 0.000 1.199 134 D HN 0.574 nan 8.370 nan 0.000 0.426 135 R N 2.066 122.446 120.500 -0.200 0.000 2.515 135 R HA 0.157 4.523 4.340 0.044 0.000 0.291 135 R C -1.503 174.713 176.300 -0.139 0.000 1.046 135 R CA -0.720 55.321 56.100 -0.098 0.000 0.914 135 R CB 0.780 31.067 30.300 -0.022 0.000 1.191 135 R HN 0.379 nan 8.270 nan 0.000 0.435 136 W N 4.034 125.355 121.300 0.036 0.000 2.303 136 W HA 0.174 4.857 4.660 0.039 0.000 0.318 136 W C 0.624 177.183 176.519 0.066 0.000 1.362 136 W CA -0.272 57.107 57.345 0.058 0.000 1.234 136 W CB 0.782 30.275 29.460 0.055 0.000 1.248 136 W HN 0.144 nan 8.180 nan 0.000 0.546 137 V N 4.122 124.212 119.914 0.294 0.000 2.788 137 V HA -0.115 4.031 4.120 0.044 0.000 0.307 137 V C 0.557 176.786 176.094 0.225 0.000 1.069 137 V CA -0.006 62.420 62.300 0.210 0.000 1.173 137 V CB 0.251 32.180 31.823 0.176 0.000 0.925 137 V HN 0.467 nan 8.190 nan 0.000 0.492 138 E N 2.501 122.795 120.200 0.157 0.000 2.283 138 E HA 0.541 4.918 4.350 0.044 0.000 0.278 138 E C 0.093 176.762 176.600 0.115 0.000 1.027 138 E CA -0.409 56.070 56.400 0.131 0.000 0.843 138 E CB 1.429 31.188 29.700 0.097 0.000 1.062 138 E HN 0.862 nan 8.360 nan 0.000 0.401 139 A N 4.004 126.889 122.820 0.109 0.000 2.346 139 A HA 0.308 4.654 4.320 0.044 0.000 0.252 139 A C -0.031 177.592 177.584 0.065 0.000 1.089 139 A CA -0.092 51.997 52.037 0.087 0.000 0.797 139 A CB 0.513 19.562 19.000 0.082 0.000 1.047 139 A HN 0.612 nan 8.150 nan 0.000 0.494 140 R N 0.012 120.545 120.500 0.054 0.000 2.494 140 R HA 0.240 4.606 4.340 0.044 0.000 0.305 140 R C 0.039 176.359 176.300 0.034 0.000 0.959 140 R CA -0.617 55.509 56.100 0.044 0.000 0.864 140 R CB 1.557 31.884 30.300 0.044 0.000 1.159 140 R HN 0.903 nan 8.270 nan 0.000 0.446 141 E N 1.602 121.819 120.200 0.029 0.000 2.153 141 E HA -0.174 4.202 4.350 0.044 0.000 0.194 141 E C 1.414 178.027 176.600 0.020 0.000 0.988 141 E CA 2.190 58.603 56.400 0.022 0.000 0.811 141 E CB 0.146 29.857 29.700 0.019 0.000 0.746 141 E HN 0.632 nan 8.360 nan 0.000 0.466 142 S N 0.019 115.733 115.700 0.023 0.000 2.400 142 S HA -0.191 4.305 4.470 0.044 0.000 0.232 142 S C 1.546 176.162 174.600 0.027 0.000 1.025 142 S CA 1.356 59.569 58.200 0.023 0.000 0.993 142 S CB -0.360 62.855 63.200 0.024 0.000 0.808 142 S HN 0.243 nan 8.310 nan 0.000 0.478 143 D N 1.352 121.770 120.400 0.030 0.000 2.144 143 D HA -0.051 4.615 4.640 0.044 0.000 0.200 143 D C 2.283 178.598 176.300 0.026 0.000 0.978 143 D CA 0.948 54.967 54.000 0.032 0.000 0.833 143 D CB -0.303 40.514 40.800 0.028 0.000 0.961 143 D HN 0.429 nan 8.370 nan 0.000 0.470 144 Q N 0.723 120.532 119.800 0.015 0.000 2.084 144 Q HA -0.149 4.217 4.340 0.044 0.000 0.202 144 Q C 2.188 178.199 176.000 0.018 0.000 0.978 144 Q CA 1.096 56.902 55.803 0.004 0.000 0.844 144 Q CB -0.344 28.394 28.738 0.001 0.000 0.898 144 Q HN 0.511 nan 8.270 nan 0.000 0.426 145 Q N 0.125 119.937 119.800 0.020 0.000 2.084 145 Q HA -0.081 4.285 4.340 0.044 0.000 0.202 145 Q C 2.099 178.114 176.000 0.025 0.000 0.978 145 Q CA 1.431 57.244 55.803 0.017 0.000 0.844 145 Q CB -0.243 28.499 28.738 0.006 0.000 0.898 145 Q HN 0.405 nan 8.270 nan 0.000 0.426 146 A N 0.911 123.757 122.820 0.044 0.000 1.940 146 A HA -0.157 4.189 4.320 0.044 0.000 0.219 146 A C 2.215 179.924 177.584 0.209 0.000 1.176 146 A CA 1.713 53.800 52.037 0.083 0.000 0.631 146 A CB -0.692 18.370 19.000 0.102 0.000 0.814 146 A HN 0.408 nan 8.150 nan 0.000 0.446 147 A N -0.419 122.522 122.820 0.202 0.000 1.898 147 A HA -0.013 4.333 4.320 0.044 0.000 0.214 147 A C 2.037 179.857 177.584 0.394 0.000 1.183 147 A CA 1.459 53.691 52.037 0.325 0.000 0.622 147 A CB -0.270 18.737 19.000 0.011 0.000 0.824 147 A HN 0.495 nan 8.150 nan 0.000 0.444 148 K N -0.067 120.443 120.400 0.182 0.000 2.366 148 K HA -0.055 4.291 4.320 0.044 0.000 0.198 148 K C 2.084 178.775 176.600 0.151 0.000 1.044 148 K CA 0.772 57.153 56.287 0.157 0.000 0.973 148 K CB -0.038 32.502 32.500 0.067 0.000 0.767 148 K HN 0.544 nan 8.250 nan 0.000 0.475 149 R N 0.604 121.145 120.500 0.068 0.000 2.189 149 R HA -0.098 4.268 4.340 0.044 0.000 0.223 149 R C 0.047 176.320 176.300 -0.045 0.000 1.092 149 R CA 0.595 56.652 56.100 -0.073 0.000 0.989 149 R CB -0.271 29.883 30.300 -0.245 0.000 0.876 149 R HN 0.091 nan 8.270 nan 0.000 0.457 150 W N 0.000 121.444 121.300 0.241 0.000 2.388 150 W HA 0.000 4.687 4.660 0.045 0.000 0.303 150 W CA 0.000 57.518 57.345 0.288 0.000 1.226 150 W CB 0.000 29.786 29.460 0.543 0.000 1.126 150 W HN 0.000 nan 8.180 nan 0.000 0.535