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 2qej_1_C DATA FIRST_RESID 11 DATA SEQUENCE YDIKDLHRYY SSESFEFSNI SGKVENYNGS NVVRFNQEKQ NHQLFLLGED DATA SEQUENCE KAKYKQGLQG QDVFVVKELI DPNGRLSTVG GVTKKNNQSS ETNIHLLVNK DATA SEQUENCE LDGGNLDATN DSFLINKEEV SLKELDFKIR KQLVEKYGLY QGTSKYGKIT DATA SEQUENCE IILNGGKKQE IDLGDKLQFE RMGDVLNSKD INKIEVTLKQ I 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.867 175.900 -0.055 0.000 1.272 11 Y CA 0.000 58.044 58.100 -0.093 0.000 1.940 11 Y CB 0.000 38.393 38.460 -0.112 0.000 1.050 12 D N 4.615 125.008 120.400 -0.012 0.000 2.453 12 D HA 0.366 5.006 4.640 -0.000 0.000 0.238 12 D C 1.344 177.670 176.300 0.043 0.000 1.088 12 D CA -0.175 53.831 54.000 0.011 0.000 0.854 12 D CB 1.152 41.936 40.800 -0.026 0.000 1.076 12 D HN 0.465 nan 8.370 nan 0.000 0.533 13 I N 3.012 123.639 120.570 0.095 0.000 3.917 13 I HA -0.510 3.660 4.170 -0.000 0.000 0.149 13 I C 2.250 178.446 176.117 0.131 0.000 0.698 13 I CA 1.837 63.226 61.300 0.148 0.000 0.967 13 I CB -1.021 37.079 38.000 0.166 0.000 0.796 13 I HN 0.582 nan 8.210 nan 0.000 0.265 14 K N -0.236 120.220 120.400 0.094 0.000 2.089 14 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 14 K C 1.580 178.235 176.600 0.092 0.000 1.048 14 K CA 2.127 58.463 56.287 0.082 0.000 0.926 14 K CB -0.181 32.344 32.500 0.041 0.000 0.714 14 K HN 0.468 nan 8.250 nan 0.000 0.448 15 D N 0.299 120.729 120.400 0.049 0.000 2.183 15 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 15 D C 1.862 178.176 176.300 0.022 0.000 0.969 15 D CA 0.779 54.797 54.000 0.030 0.000 0.842 15 D CB 0.032 40.825 40.800 -0.012 0.000 0.957 15 D HN 0.161 nan 8.370 nan 0.000 0.484 16 L N 0.026 121.221 121.223 -0.047 0.000 2.095 16 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 16 L C 2.502 179.389 176.870 0.029 0.000 1.080 16 L CA 0.798 55.518 54.840 -0.200 0.000 0.759 16 L CB -0.305 41.259 42.059 -0.826 0.000 0.914 16 L HN 0.160 nan 8.230 nan 0.000 0.439 17 H N 0.699 119.821 119.070 0.086 0.000 2.270 17 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 17 H C 2.377 177.792 175.328 0.144 0.000 1.077 17 H CA 1.915 58.081 56.048 0.196 0.000 1.294 17 H CB 0.077 29.940 29.762 0.167 0.000 1.371 17 H HN 0.153 nan 8.280 nan 0.000 0.491 18 R N -0.708 119.976 120.500 0.307 0.000 2.196 18 R HA -0.294 4.045 4.340 -0.000 0.000 0.234 18 R C 2.460 178.862 176.300 0.170 0.000 1.113 18 R CA 2.503 58.733 56.100 0.217 0.000 0.899 18 R CB -0.972 29.418 30.300 0.150 0.000 0.863 18 R HN 0.366 nan 8.270 nan 0.000 0.430 19 Y N 0.042 120.340 120.300 -0.002 0.000 2.030 19 Y HA -0.294 4.255 4.550 -0.000 0.000 0.274 19 Y C 1.835 177.706 175.900 -0.049 0.000 1.153 19 Y CA 2.052 60.108 58.100 -0.075 0.000 1.115 19 Y CB -0.747 37.570 38.460 -0.239 0.000 0.969 19 Y HN 0.225 nan 8.280 nan 0.000 0.488 20 Y N 0.250 120.585 120.300 0.058 0.000 2.688 20 Y HA -0.078 4.472 4.550 -0.000 0.000 0.311 20 Y C 2.174 177.881 175.900 -0.322 0.000 1.185 20 Y CA 1.023 58.986 58.100 -0.228 0.000 1.336 20 Y CB -0.335 38.072 38.460 -0.088 0.000 1.015 20 Y HN 0.157 nan 8.280 nan 0.000 0.522 21 S N -1.787 113.897 115.700 -0.028 0.000 2.599 21 S HA 0.005 4.474 4.470 -0.000 0.000 0.236 21 S C 0.923 175.577 174.600 0.089 0.000 1.077 21 S CA 0.201 58.394 58.200 -0.012 0.000 0.906 21 S CB -0.258 62.948 63.200 0.010 0.000 0.804 21 S HN 0.410 nan 8.310 nan 0.000 0.497 22 S N 2.348 118.108 115.700 0.100 0.000 2.537 22 S HA -0.080 4.390 4.470 -0.000 0.000 0.280 22 S C -0.052 174.625 174.600 0.128 0.000 1.335 22 S CA -0.247 58.009 58.200 0.094 0.000 1.025 22 S CB 0.051 63.266 63.200 0.025 0.000 0.836 22 S HN 0.520 nan 8.310 nan 0.000 0.523 23 E N 0.731 120.950 120.200 0.031 0.000 2.344 23 E HA 0.277 4.626 4.350 -0.000 0.000 0.270 23 E C -0.340 176.130 176.600 -0.217 0.000 1.021 23 E CA -0.418 55.915 56.400 -0.112 0.000 0.887 23 E CB 0.497 30.067 29.700 -0.216 0.000 0.997 23 E HN 0.749 nan 8.360 nan 0.000 0.429 24 S N 3.808 119.277 115.700 -0.386 0.000 2.472 24 S HA 0.565 5.035 4.470 -0.000 0.000 0.303 24 S C -0.822 173.401 174.600 -0.628 0.000 1.099 24 S CA -0.894 56.947 58.200 -0.598 0.000 1.077 24 S CB 0.602 63.235 63.200 -0.944 0.000 1.031 24 S HN 0.350 nan 8.310 nan 0.000 0.487 25 F N 0.779 120.288 119.950 -0.736 0.000 2.492 25 F HA 0.517 5.044 4.527 -0.000 0.000 0.327 25 F C 0.608 175.892 175.800 -0.859 0.000 1.079 25 F CA -1.210 56.352 58.000 -0.729 0.000 0.967 25 F CB 1.540 39.979 39.000 -0.935 0.000 1.169 25 F HN 0.642 nan 8.300 nan 0.000 0.472 26 E N 2.723 122.699 120.200 -0.373 0.000 2.916 26 E HA 0.278 4.628 4.350 -0.000 0.000 0.217 26 E C -1.011 175.555 176.600 -0.057 0.000 1.100 26 E CA -0.256 56.047 56.400 -0.163 0.000 0.891 26 E CB 0.633 30.367 29.700 0.058 0.000 1.311 26 E HN 0.399 nan 8.360 nan 0.000 0.421 27 F N 1.127 121.114 119.950 0.061 0.000 2.440 27 F HA 0.236 4.763 4.527 -0.000 0.000 0.323 27 F C 1.246 177.035 175.800 -0.018 0.000 1.192 27 F CA -0.441 57.570 58.000 0.018 0.000 1.252 27 F CB 0.837 39.830 39.000 -0.012 0.000 1.214 27 F HN 0.174 nan 8.300 nan 0.000 0.578 28 S N 0.423 116.229 115.700 0.177 0.000 2.569 28 S HA 0.279 4.749 4.470 -0.000 0.000 0.280 28 S C -0.607 173.993 174.600 -0.001 0.000 1.111 28 S CA -1.153 57.083 58.200 0.061 0.000 0.887 28 S CB 1.658 64.895 63.200 0.060 0.000 1.095 28 S HN 0.840 nan 8.310 nan 0.000 0.476 29 N N 0.419 119.102 118.700 -0.028 0.000 2.607 29 N HA -0.179 4.561 4.740 -0.000 0.000 0.285 29 N C -1.428 174.019 175.510 -0.104 0.000 1.151 29 N CA 0.398 53.417 53.050 -0.052 0.000 0.749 29 N CB -0.768 37.703 38.487 -0.027 0.000 0.923 29 N HN 0.636 nan 8.380 nan 0.000 0.552 30 I N 1.336 121.797 120.570 -0.181 0.000 2.607 30 I HA 0.416 4.585 4.170 -0.000 0.000 0.305 30 I C 0.311 176.282 176.117 -0.244 0.000 0.995 30 I CA -0.227 60.884 61.300 -0.315 0.000 1.148 30 I CB 2.090 39.687 38.000 -0.672 0.000 1.323 30 I HN 0.214 nan 8.210 nan 0.000 0.461 31 S N 1.860 117.438 115.700 -0.203 0.000 2.541 31 S HA 0.933 5.403 4.470 -0.000 0.000 0.280 31 S C -0.409 174.156 174.600 -0.057 0.000 1.112 31 S CA -0.718 57.418 58.200 -0.107 0.000 0.925 31 S CB 2.050 65.217 63.200 -0.055 0.000 1.067 31 S HN 0.961 nan 8.310 nan 0.000 0.479 32 G N 1.046 109.833 108.800 -0.022 0.000 2.623 32 G HA2 0.507 4.467 3.960 -0.000 0.000 0.290 32 G HA3 0.507 4.467 3.960 -0.000 0.000 0.290 32 G C -0.503 174.414 174.900 0.028 0.000 1.437 32 G CA -0.634 44.484 45.100 0.029 0.000 0.798 32 G HN 0.405 nan 8.290 nan 0.000 0.488 33 K N -0.855 119.566 120.400 0.036 0.000 2.159 33 K HA 0.543 4.863 4.320 -0.000 0.000 0.210 33 K C 0.604 177.221 176.600 0.030 0.000 1.026 33 K CA 0.594 56.898 56.287 0.028 0.000 0.959 33 K CB -0.066 32.446 32.500 0.020 0.000 0.890 33 K HN 1.404 nan 8.250 nan 0.000 0.459 34 V N 2.136 122.066 119.914 0.025 0.000 2.913 34 V HA -0.096 4.024 4.120 -0.000 0.000 0.425 34 V C -1.925 174.171 176.094 0.004 0.000 0.684 34 V CA -0.300 62.009 62.300 0.016 0.000 1.956 34 V CB -0.027 31.811 31.823 0.025 0.000 2.454 34 V HN 0.489 nan 8.190 nan 0.000 0.485 35 E N 5.003 125.197 120.200 -0.009 0.000 2.281 35 E HA 0.403 4.753 4.350 -0.000 0.000 0.262 35 E C 0.072 176.666 176.600 -0.010 0.000 0.933 35 E CA -0.778 55.614 56.400 -0.013 0.000 0.809 35 E CB 1.931 31.618 29.700 -0.023 0.000 1.242 35 E HN 0.717 nan 8.360 nan 0.000 0.418 36 N N 1.478 120.176 118.700 -0.004 0.000 3.052 36 N HA 0.018 4.758 4.740 -0.000 0.000 0.302 36 N C -0.887 174.656 175.510 0.054 0.000 1.332 36 N CA -0.148 52.909 53.050 0.013 0.000 1.129 36 N CB 0.075 38.568 38.487 0.009 0.000 1.436 36 N HN 0.489 nan 8.380 nan 0.000 0.536 37 Y N 1.699 121.931 120.300 -0.113 0.000 2.802 37 Y HA -0.229 4.321 4.550 -0.000 0.000 0.333 37 Y C 1.149 177.014 175.900 -0.058 0.000 1.244 37 Y CA -0.012 58.024 58.100 -0.107 0.000 1.558 37 Y CB 0.155 38.496 38.460 -0.199 0.000 1.233 37 Y HN 0.490 nan 8.280 nan 0.000 0.547 38 N N 3.936 122.908 118.700 0.454 0.000 2.650 38 N HA -0.259 4.480 4.740 -0.000 0.000 0.249 38 N C 0.458 176.049 175.510 0.135 0.000 1.155 38 N CA 1.894 55.110 53.050 0.275 0.000 0.747 38 N CB -1.221 37.448 38.487 0.304 0.000 1.132 38 N HN 1.201 nan 8.380 nan 0.000 0.564 39 G N -2.996 105.864 108.800 0.101 0.000 2.163 39 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.213 39 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.213 39 G C -0.162 174.765 174.900 0.045 0.000 0.991 39 G CA 0.663 45.797 45.100 0.058 0.000 0.653 39 G HN 1.556 nan 8.290 nan 0.000 0.518 40 S N -0.495 115.228 115.700 0.039 0.000 2.542 40 S HA 0.701 5.171 4.470 -0.000 0.000 0.293 40 S C -0.509 174.067 174.600 -0.041 0.000 1.089 40 S CA -0.878 57.330 58.200 0.013 0.000 0.961 40 S CB 1.781 65.007 63.200 0.044 0.000 1.062 40 S HN 0.216 nan 8.310 nan 0.000 0.483 41 N N 1.132 119.817 118.700 -0.025 0.000 2.452 41 N HA 0.473 5.213 4.740 -0.000 0.000 0.266 41 N C -0.430 175.016 175.510 -0.107 0.000 1.175 41 N CA -0.345 52.684 53.050 -0.035 0.000 0.945 41 N CB 1.113 39.609 38.487 0.015 0.000 1.063 41 N HN 0.822 nan 8.380 nan 0.000 0.472 42 V N -0.572 119.254 119.914 -0.146 0.000 2.808 42 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 42 V C -0.531 175.516 176.094 -0.079 0.000 1.099 42 V CA -0.956 61.208 62.300 -0.227 0.000 0.920 42 V CB 1.539 32.980 31.823 -0.636 0.000 1.014 42 V HN 0.212 nan 8.190 nan 0.000 0.425 43 V N 5.056 124.974 119.914 0.008 0.000 2.481 43 V HA 0.627 4.747 4.120 -0.000 0.000 0.286 43 V C 0.401 176.589 176.094 0.157 0.000 1.042 43 V CA -0.516 61.840 62.300 0.094 0.000 0.928 43 V CB 1.569 33.470 31.823 0.130 0.000 0.986 43 V HN 0.989 nan 8.190 nan 0.000 0.462 44 R N 3.830 124.421 120.500 0.152 0.000 2.664 44 R HA 0.821 5.161 4.340 -0.000 0.000 0.286 44 R C -1.310 175.137 176.300 0.245 0.000 0.967 44 R CA -0.477 55.685 56.100 0.103 0.000 0.933 44 R CB 2.096 32.418 30.300 0.037 0.000 1.146 44 R HN 0.740 nan 8.270 nan 0.000 0.468 45 F N -1.079 118.897 119.950 0.044 0.000 2.680 45 F HA 0.300 4.827 4.527 -0.000 0.000 0.315 45 F C -1.627 174.198 175.800 0.041 0.000 1.099 45 F CA -1.262 56.748 58.000 0.016 0.000 1.033 45 F CB 0.935 39.928 39.000 -0.012 0.000 1.285 45 F HN 0.402 nan 8.300 nan 0.000 0.457 46 N N 2.349 121.124 118.700 0.126 0.000 2.473 46 N HA 0.541 5.281 4.740 -0.000 0.000 0.291 46 N C -0.189 175.338 175.510 0.029 0.000 1.083 46 N CA -0.145 52.921 53.050 0.026 0.000 0.951 46 N CB 1.535 40.016 38.487 -0.011 0.000 1.164 46 N HN 0.736 nan 8.380 nan 0.000 0.480 47 Q N 1.522 121.272 119.800 -0.084 0.000 2.129 47 Q HA 0.164 4.504 4.340 -0.000 0.000 0.164 47 Q C -0.443 175.448 176.000 -0.182 0.000 0.573 47 Q CA 0.452 56.102 55.803 -0.255 0.000 0.812 47 Q CB 0.274 28.506 28.738 -0.843 0.000 1.106 47 Q HN 0.706 nan 8.270 nan 0.000 0.405 48 E N 1.708 121.822 120.200 -0.143 0.000 2.698 48 E HA 0.187 4.537 4.350 -0.000 0.000 0.242 48 E C -0.745 175.856 176.600 0.001 0.000 1.243 48 E CA -0.021 56.372 56.400 -0.013 0.000 1.483 48 E CB 0.239 30.008 29.700 0.115 0.000 1.495 48 E HN 0.242 nan 8.360 nan 0.000 0.440 49 K N -0.217 120.165 120.400 -0.030 0.000 3.500 49 K HA -0.248 4.072 4.320 -0.000 0.000 0.313 49 K C 0.158 176.718 176.600 -0.067 0.000 1.338 49 K CA 0.718 56.985 56.287 -0.033 0.000 0.963 49 K CB -0.985 31.509 32.500 -0.009 0.000 1.267 49 K HN 0.203 nan 8.250 nan 0.000 0.448 50 Q N 1.701 121.438 119.800 -0.105 0.000 2.310 50 Q HA 0.369 4.709 4.340 -0.000 0.000 0.270 50 Q C -1.363 174.421 176.000 -0.360 0.000 1.025 50 Q CA -0.648 55.017 55.803 -0.230 0.000 0.772 50 Q CB 1.194 29.767 28.738 -0.275 0.000 1.253 50 Q HN 0.212 nan 8.270 nan 0.000 0.450 51 N N 2.391 120.876 118.700 -0.358 0.000 2.518 51 N HA 0.415 5.155 4.740 -0.000 0.000 0.283 51 N C -1.021 174.129 175.510 -0.600 0.000 1.119 51 N CA -0.286 52.560 53.050 -0.339 0.000 0.983 51 N CB 0.675 39.047 38.487 -0.192 0.000 1.139 51 N HN 0.552 nan 8.380 nan 0.000 0.465 52 H N -0.306 118.484 119.070 -0.466 0.000 2.737 52 H HA 0.493 5.049 4.556 -0.000 0.000 0.358 52 H C -0.714 174.387 175.328 -0.379 0.000 1.187 52 H CA -0.812 54.926 56.048 -0.516 0.000 1.221 52 H CB 1.384 30.594 29.762 -0.921 0.000 1.799 52 H HN 0.479 nan 8.280 nan 0.000 0.568 53 Q N 1.882 121.647 119.800 -0.059 0.000 3.147 53 Q HA 0.253 4.593 4.340 -0.000 0.000 0.224 53 Q C -1.740 174.384 176.000 0.206 0.000 0.901 53 Q CA -0.743 55.090 55.803 0.049 0.000 0.729 53 Q CB 0.757 29.570 28.738 0.126 0.000 1.363 53 Q HN 0.456 nan 8.270 nan 0.000 0.467 54 L N 3.547 124.879 121.223 0.181 0.000 2.418 54 L HA 0.410 4.750 4.340 -0.000 0.000 0.274 54 L C -1.474 175.531 176.870 0.225 0.000 1.135 54 L CA 0.583 55.592 54.840 0.281 0.000 0.870 54 L CB 0.120 42.379 42.059 0.334 0.000 1.154 54 L HN 0.441 nan 8.230 nan 0.000 0.462 55 F N 5.979 125.963 119.950 0.057 0.000 2.405 55 F HA 0.373 4.900 4.527 -0.000 0.000 0.355 55 F C 0.014 175.853 175.800 0.066 0.000 1.121 55 F CA -0.582 57.438 58.000 0.033 0.000 1.112 55 F CB 0.790 39.781 39.000 -0.016 0.000 1.126 55 F HN 0.243 nan 8.300 nan 0.000 0.481 56 L N 6.361 127.683 121.223 0.165 0.000 2.270 56 L HA 0.314 4.654 4.340 -0.000 0.000 0.286 56 L C 0.245 177.206 176.870 0.151 0.000 1.059 56 L CA -0.038 54.895 54.840 0.156 0.000 0.839 56 L CB 0.476 42.609 42.059 0.124 0.000 1.221 56 L HN 0.723 nan 8.230 nan 0.000 0.431 57 L N 1.781 123.107 121.223 0.171 0.000 2.966 57 L HA 0.404 4.744 4.340 -0.000 0.000 0.262 57 L C 1.077 178.023 176.870 0.126 0.000 1.165 57 L CA -0.107 54.819 54.840 0.144 0.000 0.978 57 L CB 0.462 42.615 42.059 0.156 0.000 1.337 57 L HN 0.631 nan 8.230 nan 0.000 0.563 58 G N -0.538 108.341 108.800 0.131 0.000 3.234 58 G HA2 0.208 4.168 3.960 -0.000 0.000 0.159 58 G HA3 0.208 4.168 3.960 -0.000 0.000 0.159 58 G C 0.382 175.340 174.900 0.098 0.000 1.175 58 G CA -0.170 44.995 45.100 0.109 0.000 0.900 58 G HN -0.002 nan 8.290 nan 0.000 0.621 59 E N 0.882 121.133 120.200 0.086 0.000 2.114 59 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 59 E C 2.044 178.696 176.600 0.086 0.000 1.008 59 E CA 1.664 58.104 56.400 0.067 0.000 0.810 59 E CB -0.149 29.584 29.700 0.055 0.000 0.739 59 E HN 0.585 nan 8.360 nan 0.000 0.456 60 D N 1.293 121.782 120.400 0.148 0.000 2.271 60 D HA -0.231 4.409 4.640 -0.000 0.000 0.207 60 D C 1.703 178.140 176.300 0.229 0.000 0.983 60 D CA 1.118 55.274 54.000 0.261 0.000 0.878 60 D CB -0.406 40.589 40.800 0.325 0.000 0.920 60 D HN 0.130 nan 8.370 nan 0.000 0.479 61 K N 0.492 120.982 120.400 0.149 0.000 2.103 61 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 61 K C 1.974 178.629 176.600 0.091 0.000 1.048 61 K CA 1.517 57.876 56.287 0.120 0.000 0.930 61 K CB -0.098 32.456 32.500 0.091 0.000 0.716 61 K HN 0.202 nan 8.250 nan 0.000 0.444 62 A N 0.594 123.448 122.820 0.057 0.000 1.924 62 A HA -0.019 4.301 4.320 -0.000 0.000 0.211 62 A C 1.883 179.451 177.584 -0.026 0.000 1.198 62 A CA 0.888 52.938 52.037 0.020 0.000 0.657 62 A CB -0.247 18.758 19.000 0.008 0.000 0.852 62 A HN 0.252 nan 8.150 nan 0.000 0.454 63 K N -0.833 119.523 120.400 -0.072 0.000 2.160 63 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 63 K C 0.184 176.516 176.600 -0.446 0.000 1.047 63 K CA 1.637 57.760 56.287 -0.273 0.000 0.930 63 K CB -0.449 31.844 32.500 -0.345 0.000 0.720 63 K HN 0.563 nan 8.250 nan 0.000 0.450 64 Y N -0.154 120.162 120.300 0.026 0.000 2.736 64 Y HA 0.267 4.816 4.550 -0.000 0.000 0.293 64 Y C 0.717 176.630 175.900 0.022 0.000 1.062 64 Y CA -0.609 57.505 58.100 0.023 0.000 1.247 64 Y CB 0.624 39.102 38.460 0.030 0.000 1.200 64 Y HN -0.064 nan 8.280 nan 0.000 0.552 65 K N 0.410 120.870 120.400 0.100 0.000 2.589 65 K HA -0.201 4.119 4.320 -0.000 0.000 0.195 65 K C 1.074 177.714 176.600 0.068 0.000 1.040 65 K CA 1.141 57.470 56.287 0.070 0.000 0.950 65 K CB 0.232 32.752 32.500 0.033 0.000 0.781 65 K HN 0.245 nan 8.250 nan 0.000 0.486 66 Q N -0.364 119.489 119.800 0.089 0.000 2.155 66 Q HA 0.213 4.553 4.340 -0.000 0.000 0.273 66 Q C -0.235 175.817 176.000 0.087 0.000 0.857 66 Q CA 0.357 56.203 55.803 0.072 0.000 1.116 66 Q CB 0.917 29.689 28.738 0.056 0.000 1.209 66 Q HN 0.442 nan 8.270 nan 0.000 0.460 67 G N 0.069 108.930 108.800 0.101 0.000 2.601 67 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 67 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 67 G C -0.916 174.026 174.900 0.071 0.000 1.294 67 G CA -0.256 44.889 45.100 0.075 0.000 0.912 67 G HN 0.274 nan 8.290 nan 0.000 0.574 68 L N 0.385 121.609 121.223 0.003 0.000 2.322 68 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 68 L C 0.170 177.020 176.870 -0.034 0.000 1.014 68 L CA -0.443 54.361 54.840 -0.059 0.000 0.815 68 L CB 1.951 43.911 42.059 -0.165 0.000 1.247 68 L HN 0.708 nan 8.230 nan 0.000 0.421 69 Q N 2.695 122.487 119.800 -0.013 0.000 3.394 69 Q HA 0.365 4.705 4.340 -0.000 0.000 0.285 69 Q C 0.544 176.538 176.000 -0.009 0.000 0.866 69 Q CA 0.033 55.833 55.803 -0.006 0.000 0.844 69 Q CB 1.606 30.358 28.738 0.023 0.000 1.472 69 Q HN 1.046 nan 8.270 nan 0.000 0.401 70 G N 0.236 109.009 108.800 -0.044 0.000 2.231 70 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 70 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 70 G C 0.238 175.113 174.900 -0.041 0.000 0.996 70 G CA -0.536 44.543 45.100 -0.035 0.000 0.645 70 G HN 0.330 nan 8.290 nan 0.000 0.498 71 Q N 1.289 121.053 119.800 -0.061 0.000 2.651 71 Q HA 0.508 4.848 4.340 -0.000 0.000 0.224 71 Q C 0.014 175.962 176.000 -0.087 0.000 1.094 71 Q CA 0.498 56.262 55.803 -0.065 0.000 1.018 71 Q CB 0.515 29.170 28.738 -0.138 0.000 1.292 71 Q HN 0.398 nan 8.270 nan 0.000 0.588 72 D N -0.694 119.676 120.400 -0.051 0.000 2.228 72 D HA 0.542 5.182 4.640 -0.000 0.000 0.247 72 D C -1.019 175.261 176.300 -0.033 0.000 0.995 72 D CA -0.387 53.599 54.000 -0.024 0.000 0.903 72 D CB 1.573 42.385 40.800 0.019 0.000 1.205 72 D HN 0.118 nan 8.370 nan 0.000 0.459 73 V N 1.466 121.381 119.914 0.001 0.000 2.686 73 V HA 0.283 4.402 4.120 -0.000 0.000 0.306 73 V C -0.906 175.217 176.094 0.048 0.000 1.065 73 V CA -0.966 61.353 62.300 0.030 0.000 0.894 73 V CB 1.995 33.836 31.823 0.030 0.000 1.004 73 V HN 0.389 nan 8.190 nan 0.000 0.424 74 F N 6.076 125.980 119.950 -0.076 0.000 2.335 74 F HA 0.629 5.156 4.527 -0.000 0.000 0.365 74 F C 0.178 175.899 175.800 -0.131 0.000 1.122 74 F CA -0.681 57.243 58.000 -0.127 0.000 1.151 74 F CB 1.150 40.103 39.000 -0.078 0.000 1.282 74 F HN 0.450 nan 8.300 nan 0.000 0.513 75 V N 5.069 124.654 119.914 -0.548 0.000 2.644 75 V HA 0.829 4.949 4.120 -0.000 0.000 0.295 75 V C -1.016 174.723 176.094 -0.592 0.000 1.053 75 V CA -0.554 61.503 62.300 -0.406 0.000 0.987 75 V CB 1.497 33.120 31.823 -0.334 0.000 1.006 75 V HN 0.433 nan 8.190 nan 0.000 0.472 76 V N 4.711 124.399 119.914 -0.377 0.000 2.655 76 V HA 0.362 4.481 4.120 -0.000 0.000 0.301 76 V C -0.034 175.955 176.094 -0.175 0.000 1.082 76 V CA -0.859 61.172 62.300 -0.447 0.000 0.899 76 V CB 1.736 33.211 31.823 -0.581 0.000 1.014 76 V HN 1.096 nan 8.190 nan 0.000 0.429 77 K N 4.339 124.668 120.400 -0.117 0.000 2.361 77 K HA 0.059 4.379 4.320 -0.000 0.000 0.283 77 K C 0.746 177.388 176.600 0.070 0.000 1.078 77 K CA 0.102 56.376 56.287 -0.022 0.000 1.041 77 K CB 0.605 33.106 32.500 0.002 0.000 0.932 77 K HN 0.633 nan 8.250 nan 0.000 0.462 78 E N 3.081 123.333 120.200 0.086 0.000 2.112 78 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 78 E C 0.498 177.135 176.600 0.061 0.000 0.979 78 E CA 0.732 57.214 56.400 0.137 0.000 0.814 78 E CB -0.395 29.339 29.700 0.056 0.000 0.762 78 E HN 0.678 nan 8.360 nan 0.000 0.460 79 L N -3.732 117.496 121.223 0.008 0.000 3.172 79 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 79 L C -1.326 175.526 176.870 -0.030 0.000 0.979 79 L CA -0.656 54.179 54.840 -0.008 0.000 1.017 79 L CB 0.891 42.938 42.059 -0.020 0.000 1.540 79 L HN -0.195 nan 8.230 nan 0.000 0.392 80 I N 1.599 122.152 120.570 -0.028 0.000 2.359 80 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 80 I C -0.284 175.819 176.117 -0.023 0.000 1.018 80 I CA -0.480 60.796 61.300 -0.041 0.000 1.173 80 I CB 1.195 39.165 38.000 -0.050 0.000 1.326 80 I HN 0.663 nan 8.210 nan 0.000 0.462 81 D N 9.242 129.637 120.400 -0.009 0.000 2.667 81 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 81 D C -1.297 175.010 176.300 0.012 0.000 1.137 81 D CA -0.873 53.142 54.000 0.024 0.000 0.855 81 D CB 0.971 41.809 40.800 0.064 0.000 1.194 81 D HN 0.331 nan 8.370 nan 0.000 0.492 82 P HA -0.061 nan 4.420 nan 0.000 0.244 82 P C 0.002 177.304 177.300 0.003 0.000 1.211 82 P CA 0.482 63.587 63.100 0.009 0.000 0.760 82 P CB 0.328 32.036 31.700 0.013 0.000 0.961 83 N N -0.461 118.243 118.700 0.007 0.000 2.205 83 N HA 0.164 4.904 4.740 -0.000 0.000 0.201 83 N C 1.219 176.715 175.510 -0.023 0.000 1.128 83 N CA 0.754 53.801 53.050 -0.005 0.000 0.867 83 N CB 0.087 38.576 38.487 0.003 0.000 0.996 83 N HN 0.123 nan 8.380 nan 0.000 0.503 84 G N 0.967 109.749 108.800 -0.030 0.000 2.142 84 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 84 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 84 G C -0.264 174.580 174.900 -0.094 0.000 1.015 84 G CA -0.457 44.609 45.100 -0.058 0.000 0.716 84 G HN 0.276 nan 8.290 nan 0.000 0.508 85 R N -0.117 120.337 120.500 -0.076 0.000 2.337 85 R HA 0.481 4.821 4.340 -0.000 0.000 0.319 85 R C -0.015 176.214 176.300 -0.118 0.000 0.954 85 R CA -1.043 54.989 56.100 -0.113 0.000 0.840 85 R CB 1.642 31.918 30.300 -0.039 0.000 1.164 85 R HN 0.238 nan 8.270 nan 0.000 0.472 86 L N 2.671 123.753 121.223 -0.235 0.000 2.500 86 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 86 L C -0.494 176.327 176.870 -0.081 0.000 1.149 86 L CA 0.344 55.070 54.840 -0.191 0.000 0.897 86 L CB 0.621 42.483 42.059 -0.329 0.000 1.178 86 L HN 0.455 nan 8.230 nan 0.000 0.473 87 S N 3.905 119.593 115.700 -0.019 0.000 2.513 87 S HA 0.560 5.030 4.470 -0.000 0.000 0.276 87 S C 0.219 174.833 174.600 0.023 0.000 1.254 87 S CA -0.433 57.796 58.200 0.048 0.000 1.053 87 S CB 1.067 64.227 63.200 -0.066 0.000 0.958 87 S HN 0.865 nan 8.310 nan 0.000 0.491 88 T N 1.488 116.106 114.554 0.107 0.000 2.916 88 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 88 T C -1.348 173.451 174.700 0.164 0.000 1.064 88 T CA -0.611 61.547 62.100 0.096 0.000 1.011 88 T CB 1.011 69.926 68.868 0.078 0.000 1.152 88 T HN 0.306 nan 8.240 nan 0.000 0.510 89 V N 3.690 123.708 119.914 0.174 0.000 2.407 89 V HA 0.721 4.841 4.120 -0.000 0.000 0.291 89 V C 1.183 177.409 176.094 0.219 0.000 1.018 89 V CA 0.245 62.686 62.300 0.234 0.000 0.842 89 V CB 0.251 32.267 31.823 0.322 0.000 0.996 89 V HN 1.475 nan 8.190 nan 0.000 0.426 90 G N 3.892 112.820 108.800 0.214 0.000 2.575 90 G HA2 0.237 4.197 3.960 -0.000 0.000 0.267 90 G HA3 0.237 4.197 3.960 -0.000 0.000 0.267 90 G C 0.848 175.846 174.900 0.163 0.000 1.264 90 G CA 0.166 45.372 45.100 0.176 0.000 0.935 90 G HN 2.389 nan 8.290 nan 0.000 0.568 91 G N -3.167 105.725 108.800 0.152 0.000 2.132 91 G HA2 0.149 4.109 3.960 -0.000 0.000 0.228 91 G HA3 0.149 4.109 3.960 -0.000 0.000 0.228 91 G C 0.194 175.160 174.900 0.111 0.000 1.000 91 G CA 0.744 45.943 45.100 0.165 0.000 0.693 91 G HN 1.878 nan 8.290 nan 0.000 0.515 92 V N 1.773 121.722 119.914 0.058 0.000 2.383 92 V HA 0.737 4.857 4.120 -0.000 0.000 0.275 92 V C 0.727 176.852 176.094 0.052 0.000 1.036 92 V CA 0.338 62.620 62.300 -0.030 0.000 0.889 92 V CB 1.329 32.989 31.823 -0.272 0.000 0.985 92 V HN 0.863 nan 8.190 nan 0.000 0.459 93 T N 2.107 116.687 114.554 0.043 0.000 2.841 93 T HA 0.547 4.897 4.350 -0.000 0.000 0.283 93 T C -0.216 174.534 174.700 0.083 0.000 1.000 93 T CA -1.049 61.101 62.100 0.083 0.000 0.977 93 T CB 1.395 70.295 68.868 0.053 0.000 0.979 93 T HN 0.778 nan 8.240 nan 0.000 0.446 94 K N 2.725 123.198 120.400 0.122 0.000 2.544 94 K HA -0.010 4.310 4.320 -0.000 0.000 0.274 94 K C 0.254 176.890 176.600 0.060 0.000 0.962 94 K CA -0.171 56.179 56.287 0.107 0.000 0.946 94 K CB 0.163 32.713 32.500 0.083 0.000 0.905 94 K HN 0.830 nan 8.250 nan 0.000 0.521 95 K N 0.646 121.076 120.400 0.050 0.000 2.090 95 K HA 0.097 4.417 4.320 -0.000 0.000 0.250 95 K C -0.209 176.406 176.600 0.025 0.000 1.004 95 K CA -0.636 55.669 56.287 0.030 0.000 0.919 95 K CB 0.402 32.916 32.500 0.023 0.000 1.045 95 K HN 0.769 nan 8.250 nan 0.000 0.471 96 N N 0.296 119.008 118.700 0.019 0.000 2.696 96 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 96 N C -0.819 174.702 175.510 0.018 0.000 1.031 96 N CA 0.721 53.780 53.050 0.016 0.000 0.730 96 N CB -1.268 37.228 38.487 0.015 0.000 0.894 96 N HN 0.857 nan 8.380 nan 0.000 0.544 97 N N -0.375 118.337 118.700 0.019 0.000 2.171 97 N HA 0.134 4.873 4.740 -0.000 0.000 0.212 97 N C -0.182 175.336 175.510 0.014 0.000 1.184 97 N CA 0.065 53.126 53.050 0.019 0.000 0.888 97 N CB 0.329 38.831 38.487 0.024 0.000 1.038 97 N HN 0.351 nan 8.380 nan 0.000 0.517 98 Q N 0.576 120.383 119.800 0.013 0.000 2.894 98 Q HA 0.113 4.453 4.340 -0.000 0.000 0.358 98 Q C 0.243 176.247 176.000 0.007 0.000 1.155 98 Q CA -0.031 55.778 55.803 0.009 0.000 0.960 98 Q CB -0.100 28.645 28.738 0.011 0.000 1.428 98 Q HN 0.383 nan 8.270 nan 0.000 0.437 99 S N -1.319 114.385 115.700 0.007 0.000 2.710 99 S HA 0.138 4.608 4.470 -0.000 0.000 0.224 99 S C 0.331 174.933 174.600 0.004 0.000 0.948 99 S CA 0.148 58.352 58.200 0.006 0.000 0.949 99 S CB -0.005 63.199 63.200 0.007 0.000 0.778 99 S HN 0.302 nan 8.310 nan 0.000 0.498 100 S N -1.425 114.276 115.700 0.001 0.000 2.688 100 S HA 0.410 4.880 4.470 -0.000 0.000 0.269 100 S C -0.536 174.060 174.600 -0.007 0.000 1.060 100 S CA -0.851 57.348 58.200 -0.001 0.000 0.844 100 S CB 0.631 63.832 63.200 0.001 0.000 1.095 100 S HN 0.033 nan 8.310 nan 0.000 0.466 101 E N 1.024 121.218 120.200 -0.011 0.000 2.205 101 E HA 0.445 4.794 4.350 -0.000 0.000 0.219 101 E C -0.502 176.084 176.600 -0.023 0.000 0.948 101 E CA 1.072 57.459 56.400 -0.022 0.000 0.993 101 E CB -0.527 29.158 29.700 -0.025 0.000 1.441 101 E HN 1.055 nan 8.360 nan 0.000 0.511 102 T N 1.504 116.047 114.554 -0.018 0.000 0.580 102 T HA -0.084 4.266 4.350 -0.000 0.000 0.770 102 T C -1.124 173.566 174.700 -0.017 0.000 0.991 102 T CA -0.164 61.931 62.100 -0.007 0.000 4.056 102 T CB -0.825 68.047 68.868 0.007 0.000 2.292 102 T HN 0.169 nan 8.240 nan 0.000 0.396 103 N N 1.858 120.560 118.700 0.003 0.000 2.442 103 N HA 0.679 5.418 4.740 -0.000 0.000 0.274 103 N C -0.281 175.265 175.510 0.060 0.000 1.002 103 N CA -0.858 52.199 53.050 0.011 0.000 0.910 103 N CB 0.962 39.454 38.487 0.007 0.000 1.244 103 N HN 0.739 nan 8.380 nan 0.000 0.492 104 I N -1.677 118.958 120.570 0.108 0.000 2.648 104 I HA 0.528 4.698 4.170 -0.000 0.000 0.304 104 I C 0.157 176.367 176.117 0.155 0.000 1.009 104 I CA -0.950 60.428 61.300 0.130 0.000 1.114 104 I CB 1.009 39.088 38.000 0.131 0.000 1.293 104 I HN 0.456 nan 8.210 nan 0.000 0.449 105 H N 4.731 123.828 119.070 0.044 0.000 2.886 105 H HA 0.500 5.056 4.556 -0.000 0.000 0.329 105 H C -1.124 174.217 175.328 0.020 0.000 1.044 105 H CA 0.026 56.093 56.048 0.031 0.000 1.456 105 H CB 0.914 30.684 29.762 0.014 0.000 1.464 105 H HN 0.756 nan 8.280 nan 0.000 0.573 106 L N 7.082 128.007 121.223 -0.497 0.000 2.345 106 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 106 L C -1.988 174.537 176.870 -0.576 0.000 0.999 106 L CA -0.902 53.678 54.840 -0.434 0.000 0.849 106 L CB 1.005 42.963 42.059 -0.169 0.000 1.220 106 L HN 0.623 nan 8.230 nan 0.000 0.422 107 L N 6.581 127.484 121.223 -0.534 0.000 2.282 107 L HA 0.752 5.092 4.340 -0.000 0.000 0.288 107 L C -1.134 175.619 176.870 -0.196 0.000 1.033 107 L CA -0.183 54.481 54.840 -0.293 0.000 0.807 107 L CB 1.701 43.675 42.059 -0.141 0.000 1.209 107 L HN 0.398 nan 8.230 nan 0.000 0.423 108 V N 4.727 124.566 119.914 -0.125 0.000 2.459 108 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 108 V C -0.597 175.482 176.094 -0.025 0.000 1.029 108 V CA -0.585 61.624 62.300 -0.151 0.000 0.874 108 V CB 1.699 33.335 31.823 -0.312 0.000 0.985 108 V HN 0.842 nan 8.190 nan 0.000 0.438 109 N N 2.823 121.497 118.700 -0.044 0.000 2.573 109 N HA 0.313 5.053 4.740 -0.000 0.000 0.262 109 N C -0.726 174.787 175.510 0.005 0.000 1.029 109 N CA -0.489 52.560 53.050 -0.003 0.000 0.882 109 N CB 1.566 40.043 38.487 -0.016 0.000 1.204 109 N HN 0.573 nan 8.380 nan 0.000 0.519 110 K N 2.725 123.150 120.400 0.041 0.000 2.284 110 K HA 0.279 4.599 4.320 -0.000 0.000 0.287 110 K C -1.024 175.588 176.600 0.020 0.000 1.081 110 K CA -0.515 55.793 56.287 0.036 0.000 0.910 110 K CB 0.358 32.896 32.500 0.064 0.000 1.088 110 K HN 0.274 nan 8.250 nan 0.000 0.478 111 L N 4.408 125.637 121.223 0.010 0.000 2.272 111 L HA 0.240 4.580 4.340 -0.000 0.000 0.289 111 L C 0.370 177.245 176.870 0.008 0.000 1.032 111 L CA 0.156 55.001 54.840 0.007 0.000 0.810 111 L CB 1.239 43.299 42.059 0.002 0.000 1.205 111 L HN 0.747 nan 8.230 nan 0.000 0.422 112 D N 2.080 122.485 120.400 0.007 0.000 3.300 112 D HA 0.177 4.817 4.640 -0.000 0.000 0.214 112 D C 1.552 177.854 176.300 0.003 0.000 1.227 112 D CA 0.464 54.468 54.000 0.007 0.000 1.341 112 D CB 0.185 40.990 40.800 0.008 0.000 0.921 112 D HN 0.444 nan 8.370 nan 0.000 0.175 113 G N -1.755 107.046 108.800 0.002 0.000 3.028 113 G HA2 0.312 4.272 3.960 -0.000 0.000 0.205 113 G HA3 0.312 4.272 3.960 -0.000 0.000 0.205 113 G C 1.003 175.903 174.900 -0.001 0.000 1.182 113 G CA 0.661 45.762 45.100 0.000 0.000 0.860 113 G HN 0.946 nan 8.290 nan 0.000 0.507 114 G N -1.072 107.728 108.800 -0.000 0.000 2.179 114 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 114 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 114 G C 0.251 175.151 174.900 0.000 0.000 0.990 114 G CA -0.005 45.094 45.100 -0.001 0.000 0.646 114 G HN 0.655 nan 8.290 nan 0.000 0.517 115 N N -0.689 118.012 118.700 0.001 0.000 2.476 115 N HA 0.741 5.481 4.740 -0.000 0.000 0.287 115 N C 0.169 175.681 175.510 0.004 0.000 1.262 115 N CA -0.670 52.382 53.050 0.003 0.000 0.980 115 N CB 1.131 39.620 38.487 0.003 0.000 1.163 115 N HN 0.151 nan 8.380 nan 0.000 0.592 116 L N -0.347 120.879 121.223 0.006 0.000 2.793 116 L HA 0.426 4.766 4.340 -0.000 0.000 0.242 116 L C -0.779 176.099 176.870 0.012 0.000 1.315 116 L CA 0.298 55.143 54.840 0.009 0.000 1.263 116 L CB 0.725 42.790 42.059 0.009 0.000 2.076 116 L HN 0.746 nan 8.230 nan 0.000 0.575 117 D N -0.519 119.892 120.400 0.018 0.000 4.379 117 D HA 0.161 4.801 4.640 -0.000 0.000 0.121 117 D C -0.824 175.499 176.300 0.038 0.000 0.765 117 D CA 0.500 54.514 54.000 0.022 0.000 1.033 117 D CB -0.780 40.032 40.800 0.021 0.000 1.439 117 D HN 0.789 nan 8.370 nan 0.000 0.585 118 A N -0.202 122.639 122.820 0.035 0.000 2.492 118 A HA 0.510 4.830 4.320 -0.000 0.000 0.236 118 A C 0.668 178.291 177.584 0.064 0.000 1.078 118 A CA 0.809 52.874 52.037 0.046 0.000 0.773 118 A CB 0.431 19.454 19.000 0.039 0.000 1.023 118 A HN 0.344 nan 8.150 nan 0.000 0.504 119 T N 2.311 116.920 114.554 0.091 0.000 4.076 119 T HA 0.146 4.496 4.350 -0.000 0.000 0.222 119 T C -0.370 174.403 174.700 0.122 0.000 1.008 119 T CA -0.539 61.628 62.100 0.111 0.000 1.486 119 T CB -0.723 68.242 68.868 0.162 0.000 0.828 119 T HN 0.775 nan 8.240 nan 0.000 0.625 120 N N 2.849 121.618 118.700 0.115 0.000 2.034 120 N HA -0.076 4.664 4.740 -0.000 0.000 0.293 120 N C -0.128 175.466 175.510 0.141 0.000 1.336 120 N CA 0.824 53.975 53.050 0.168 0.000 0.819 120 N CB 0.613 39.265 38.487 0.275 0.000 1.071 120 N HN 0.497 nan 8.380 nan 0.000 0.495 121 D N -0.026 120.420 120.400 0.078 0.000 2.568 121 D HA 0.461 5.101 4.640 -0.000 0.000 0.219 121 D C -0.598 175.755 176.300 0.087 0.000 1.239 121 D CA -0.165 53.890 54.000 0.093 0.000 1.096 121 D CB 1.585 42.451 40.800 0.111 0.000 1.198 121 D HN 0.386 nan 8.370 nan 0.000 0.620 122 S N -0.816 114.933 115.700 0.081 0.000 2.552 122 S HA 0.543 5.012 4.470 -0.000 0.000 0.272 122 S C -2.064 172.626 174.600 0.151 0.000 1.150 122 S CA -0.677 57.585 58.200 0.103 0.000 0.849 122 S CB 0.579 63.832 63.200 0.088 0.000 1.113 122 S HN 0.266 nan 8.310 nan 0.000 0.458 123 F N 3.178 123.111 119.950 -0.028 0.000 2.569 123 F HA 0.791 5.318 4.527 -0.000 0.000 0.312 123 F C -1.494 174.294 175.800 -0.022 0.000 1.109 123 F CA -0.811 57.166 58.000 -0.037 0.000 0.919 123 F CB 1.650 40.610 39.000 -0.067 0.000 1.211 123 F HN 0.669 nan 8.300 nan 0.000 0.446 124 L N 6.241 126.945 121.223 -0.865 0.000 2.325 124 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 124 L C -1.257 175.204 176.870 -0.680 0.000 1.023 124 L CA -0.320 54.182 54.840 -0.562 0.000 0.811 124 L CB 1.388 43.230 42.059 -0.362 0.000 1.249 124 L HN 0.551 nan 8.230 nan 0.000 0.431 125 I N 4.299 124.706 120.570 -0.271 0.000 2.382 125 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 125 I C 0.542 176.603 176.117 -0.095 0.000 1.007 125 I CA -0.501 60.720 61.300 -0.132 0.000 1.142 125 I CB 1.582 39.581 38.000 -0.002 0.000 1.289 125 I HN 0.696 nan 8.210 nan 0.000 0.453 126 N N 6.437 125.084 118.700 -0.088 0.000 2.289 126 N HA -0.121 4.618 4.740 -0.000 0.000 0.184 126 N C 0.373 175.868 175.510 -0.025 0.000 1.016 126 N CA 1.447 54.466 53.050 -0.052 0.000 0.872 126 N CB 0.330 38.796 38.487 -0.034 0.000 0.973 126 N HN 0.625 nan 8.380 nan 0.000 0.433 127 K N -1.584 118.805 120.400 -0.018 0.000 2.263 127 K HA 0.280 4.600 4.320 -0.000 0.000 0.249 127 K C 0.451 177.051 176.600 0.000 0.000 1.076 127 K CA -0.618 55.666 56.287 -0.004 0.000 0.884 127 K CB 0.715 33.217 32.500 0.003 0.000 1.394 127 K HN -0.227 nan 8.250 nan 0.000 0.476 128 E N 0.641 120.845 120.200 0.007 0.000 2.060 128 E HA -0.036 4.313 4.350 -0.000 0.000 0.189 128 E C -0.339 176.269 176.600 0.013 0.000 0.974 128 E CA 1.277 57.683 56.400 0.010 0.000 0.808 128 E CB 0.247 29.953 29.700 0.011 0.000 0.768 128 E HN 0.532 nan 8.360 nan 0.000 0.453 129 E N 0.203 120.413 120.200 0.016 0.000 2.156 129 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 129 E C -1.165 175.443 176.600 0.015 0.000 0.965 129 E CA -0.623 55.789 56.400 0.020 0.000 0.789 129 E CB 1.487 31.204 29.700 0.029 0.000 1.098 129 E HN -0.019 nan 8.360 nan 0.000 0.397 130 V N 2.087 122.007 119.914 0.011 0.000 2.881 130 V HA 0.393 4.513 4.120 -0.000 0.000 0.316 130 V C -0.173 175.917 176.094 -0.006 0.000 1.070 130 V CA -1.008 61.289 62.300 -0.006 0.000 0.976 130 V CB 1.877 33.698 31.823 -0.003 0.000 1.038 130 V HN 0.721 nan 8.190 nan 0.000 0.446 131 S N 1.985 117.662 115.700 -0.039 0.000 2.429 131 S HA 0.413 4.883 4.470 -0.000 0.000 0.302 131 S C 0.556 175.133 174.600 -0.039 0.000 1.115 131 S CA -0.542 57.644 58.200 -0.023 0.000 1.095 131 S CB 1.420 64.603 63.200 -0.030 0.000 0.987 131 S HN 0.647 nan 8.310 nan 0.000 0.474 132 L N 2.964 124.185 121.223 -0.002 0.000 2.189 132 L HA -0.117 4.222 4.340 -0.000 0.000 0.214 132 L C 2.263 179.138 176.870 0.008 0.000 1.097 132 L CA 1.798 56.635 54.840 -0.005 0.000 0.764 132 L CB -0.540 41.524 42.059 0.009 0.000 0.900 132 L HN 0.895 nan 8.230 nan 0.000 0.436 133 K N -0.400 120.018 120.400 0.031 0.000 1.973 133 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 133 K C 2.112 178.728 176.600 0.028 0.000 1.047 133 K CA 1.935 58.282 56.287 0.101 0.000 0.937 133 K CB -0.314 32.286 32.500 0.166 0.000 0.721 133 K HN 0.485 nan 8.250 nan 0.000 0.440 134 E N 0.291 120.292 120.200 -0.332 0.000 2.033 134 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 134 E C 2.153 178.617 176.600 -0.228 0.000 1.011 134 E CA 1.421 57.301 56.400 -0.867 0.000 0.815 134 E CB -0.143 28.910 29.700 -1.078 0.000 0.755 134 E HN 0.223 nan 8.360 nan 0.000 0.451 135 L N 2.053 123.204 121.223 -0.119 0.000 2.021 135 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 135 L C 2.158 178.980 176.870 -0.079 0.000 1.074 135 L CA 2.426 57.245 54.840 -0.037 0.000 0.760 135 L CB -0.785 41.239 42.059 -0.058 0.000 0.889 135 L HN 0.378 nan 8.230 nan 0.000 0.433 136 D N -1.715 118.670 120.400 -0.025 0.000 2.091 136 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 136 D C 2.289 178.628 176.300 0.065 0.000 0.980 136 D CA 0.996 54.983 54.000 -0.022 0.000 0.831 136 D CB -0.239 40.584 40.800 0.038 0.000 0.987 136 D HN 0.319 nan 8.370 nan 0.000 0.460 137 F N 1.864 121.894 119.950 0.134 0.000 2.065 137 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 137 F C 2.469 178.383 175.800 0.191 0.000 1.112 137 F CA 1.892 60.075 58.000 0.305 0.000 1.212 137 F CB -0.112 39.144 39.000 0.426 0.000 0.975 137 F HN -0.144 nan 8.300 nan 0.000 0.476 138 K N 0.472 121.067 120.400 0.324 0.000 1.978 138 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 138 K C 2.070 178.701 176.600 0.053 0.000 1.049 138 K CA 2.268 58.697 56.287 0.237 0.000 0.939 138 K CB -0.654 32.078 32.500 0.386 0.000 0.721 138 K HN 0.331 nan 8.250 nan 0.000 0.441 139 I N 1.148 121.696 120.570 -0.036 0.000 2.229 139 I HA -0.381 3.789 4.170 -0.000 0.000 0.250 139 I C 2.502 178.455 176.117 -0.273 0.000 1.096 139 I CA 1.499 62.649 61.300 -0.250 0.000 1.358 139 I CB -0.326 37.377 38.000 -0.494 0.000 1.047 139 I HN 0.217 nan 8.210 nan 0.000 0.422 140 R N 0.404 120.698 120.500 -0.344 0.000 2.073 140 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 140 R C 2.335 178.441 176.300 -0.324 0.000 1.120 140 R CA 1.052 56.890 56.100 -0.436 0.000 0.967 140 R CB -0.293 29.541 30.300 -0.777 0.000 0.862 140 R HN 0.307 nan 8.270 nan 0.000 0.436 141 K N 1.296 121.503 120.400 -0.322 0.000 2.063 141 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 141 K C 2.161 178.693 176.600 -0.113 0.000 1.048 141 K CA 1.776 57.918 56.287 -0.241 0.000 0.928 141 K CB 0.025 32.365 32.500 -0.268 0.000 0.713 141 K HN 0.094 nan 8.250 nan 0.000 0.442 142 Q N 0.213 119.971 119.800 -0.070 0.000 2.297 142 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 142 Q C 1.782 177.777 176.000 -0.008 0.000 0.962 142 Q CA 0.713 56.519 55.803 0.004 0.000 0.879 142 Q CB 0.149 28.928 28.738 0.070 0.000 0.947 142 Q HN 0.375 nan 8.270 nan 0.000 0.462 143 L N -0.487 120.654 121.223 -0.138 0.000 2.341 143 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 143 L C 1.874 178.719 176.870 -0.042 0.000 1.115 143 L CA 0.176 54.902 54.840 -0.191 0.000 0.820 143 L CB 0.167 42.014 42.059 -0.353 0.000 0.944 143 L HN 0.175 nan 8.230 nan 0.000 0.452 144 V N -0.539 119.330 119.914 -0.076 0.000 2.341 144 V HA -0.145 3.974 4.120 -0.000 0.000 0.240 144 V C 2.101 178.212 176.094 0.027 0.000 1.035 144 V CA 1.150 63.419 62.300 -0.051 0.000 1.033 144 V CB -0.283 31.457 31.823 -0.138 0.000 0.678 144 V HN 0.355 nan 8.190 nan 0.000 0.464 145 E N 0.320 120.529 120.200 0.016 0.000 2.273 145 E HA -0.236 4.113 4.350 -0.000 0.000 0.198 145 E C 1.533 178.165 176.600 0.053 0.000 1.002 145 E CA 1.160 57.584 56.400 0.040 0.000 0.828 145 E CB -0.042 29.675 29.700 0.030 0.000 0.747 145 E HN 0.557 nan 8.360 nan 0.000 0.491 146 K N -1.234 119.234 120.400 0.112 0.000 2.477 146 K HA 0.112 4.431 4.320 -0.000 0.000 0.208 146 K C -0.111 176.384 176.600 -0.176 0.000 1.117 146 K CA 0.026 56.327 56.287 0.022 0.000 1.039 146 K CB 0.957 33.511 32.500 0.090 0.000 0.937 146 K HN 0.061 nan 8.250 nan 0.000 0.570 147 Y N 0.301 120.571 120.300 -0.050 0.000 2.779 147 Y HA 0.232 4.782 4.550 -0.000 0.000 0.251 147 Y C 0.670 176.536 175.900 -0.057 0.000 1.145 147 Y CA -0.733 57.333 58.100 -0.058 0.000 1.201 147 Y CB 1.081 39.489 38.460 -0.085 0.000 1.281 147 Y HN 0.124 nan 8.280 nan 0.000 0.563 148 G N 1.974 110.819 108.800 0.075 0.000 2.369 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.286 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.286 148 G C -0.407 174.514 174.900 0.035 0.000 0.938 148 G CA 0.280 45.417 45.100 0.063 0.000 1.271 148 G HN 0.268 nan 8.290 nan 0.000 0.488 149 L N 0.805 122.011 121.223 -0.030 0.000 2.360 149 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 149 L C 0.999 177.820 176.870 -0.083 0.000 1.057 149 L CA -0.988 53.727 54.840 -0.209 0.000 0.803 149 L CB 0.313 42.093 42.059 -0.465 0.000 1.207 149 L HN 0.602 nan 8.230 nan 0.000 0.445 150 Y N 1.113 121.459 120.300 0.076 0.000 3.617 150 Y HA -0.253 4.297 4.550 -0.000 0.000 0.215 150 Y C 0.327 176.361 175.900 0.224 0.000 1.178 150 Y CA 1.329 59.508 58.100 0.132 0.000 1.517 150 Y CB -2.094 36.447 38.460 0.135 0.000 1.457 150 Y HN 0.729 nan 8.280 nan 0.000 0.615 151 Q N -0.808 119.153 119.800 0.267 0.000 2.305 151 Q HA 0.503 4.843 4.340 -0.000 0.000 0.271 151 Q C 0.977 177.047 176.000 0.118 0.000 1.046 151 Q CA 0.147 56.075 55.803 0.209 0.000 0.798 151 Q CB 1.888 30.765 28.738 0.233 0.000 1.286 151 Q HN 0.467 nan 8.270 nan 0.000 0.435 152 G N 2.320 111.171 108.800 0.084 0.000 5.266 152 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.262 152 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.262 152 G C 0.651 175.597 174.900 0.076 0.000 1.359 152 G CA 1.018 46.156 45.100 0.062 0.000 0.955 152 G HN 0.668 nan 8.290 nan 0.000 0.754 153 T N -0.547 114.059 114.554 0.086 0.000 3.524 153 T HA 0.332 4.682 4.350 -0.000 0.000 0.300 153 T C 0.329 175.096 174.700 0.110 0.000 0.872 153 T CA 0.884 63.043 62.100 0.099 0.000 0.888 153 T CB 0.298 69.210 68.868 0.073 0.000 1.216 153 T HN 0.786 nan 8.240 nan 0.000 0.724 154 S N 2.084 117.834 115.700 0.083 0.000 2.414 154 S HA 0.372 4.842 4.470 -0.000 0.000 0.290 154 S C 0.790 175.409 174.600 0.032 0.000 1.160 154 S CA 0.048 58.274 58.200 0.043 0.000 1.069 154 S CB 0.394 63.591 63.200 -0.004 0.000 1.012 154 S HN 0.485 nan 8.310 nan 0.000 0.510 155 K N 4.090 124.549 120.400 0.099 0.000 2.638 155 K HA 0.169 4.488 4.320 -0.000 0.000 0.207 155 K C -0.634 175.970 176.600 0.008 0.000 1.429 155 K CA -0.191 56.172 56.287 0.128 0.000 0.957 155 K CB -0.060 32.603 32.500 0.273 0.000 1.733 155 K HN 0.513 nan 8.250 nan 0.000 0.474 156 Y N 0.670 121.001 120.300 0.051 0.000 2.480 156 Y HA 0.346 4.896 4.550 -0.000 0.000 0.338 156 Y C 1.034 176.909 175.900 -0.041 0.000 1.220 156 Y CA 1.312 59.424 58.100 0.020 0.000 1.430 156 Y CB 1.295 39.769 38.460 0.024 0.000 1.311 156 Y HN 0.511 nan 8.280 nan 0.000 0.575 157 G N 0.882 109.705 108.800 0.037 0.000 2.512 157 G HA2 0.466 4.426 3.960 -0.000 0.000 0.186 157 G HA3 0.466 4.426 3.960 -0.000 0.000 0.186 157 G C -1.441 173.430 174.900 -0.048 0.000 1.189 157 G CA -0.933 44.148 45.100 -0.032 0.000 0.994 157 G HN 0.490 nan 8.290 nan 0.000 0.506 158 K N 0.533 120.877 120.400 -0.094 0.000 2.222 158 K HA 0.139 4.459 4.320 -0.000 0.000 0.369 158 K C -1.109 175.419 176.600 -0.121 0.000 1.625 158 K CA -0.542 55.691 56.287 -0.091 0.000 1.097 158 K CB 0.084 32.551 32.500 -0.056 0.000 1.406 158 K HN 0.498 nan 8.250 nan 0.000 0.474 159 I N 3.218 123.698 120.570 -0.151 0.000 2.618 159 I HA 0.065 4.234 4.170 -0.000 0.000 0.284 159 I C 0.118 176.150 176.117 -0.142 0.000 1.146 159 I CA 0.574 61.767 61.300 -0.179 0.000 1.425 159 I CB 1.127 38.999 38.000 -0.214 0.000 1.383 159 I HN 0.455 nan 8.210 nan 0.000 0.562 160 T N 7.014 121.483 114.554 -0.141 0.000 2.841 160 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 160 T C -0.211 174.419 174.700 -0.117 0.000 0.991 160 T CA -0.474 61.561 62.100 -0.108 0.000 0.966 160 T CB 1.528 70.345 68.868 -0.085 0.000 0.962 160 T HN 0.255 nan 8.240 nan 0.000 0.438 161 I N 3.448 123.959 120.570 -0.098 0.000 2.378 161 I HA 0.464 4.633 4.170 -0.000 0.000 0.291 161 I C -0.457 175.626 176.117 -0.057 0.000 0.992 161 I CA -0.922 60.323 61.300 -0.091 0.000 1.154 161 I CB 1.484 39.431 38.000 -0.090 0.000 1.315 161 I HN 0.490 nan 8.210 nan 0.000 0.448 162 I N 6.881 127.425 120.570 -0.044 0.000 2.354 162 I HA 0.263 4.432 4.170 -0.000 0.000 0.286 162 I C -0.439 175.671 176.117 -0.012 0.000 1.007 162 I CA -0.729 60.557 61.300 -0.024 0.000 1.167 162 I CB 1.052 39.043 38.000 -0.014 0.000 1.320 162 I HN 0.231 nan 8.210 nan 0.000 0.458 163 L N 5.363 126.580 121.223 -0.011 0.000 2.418 163 L HA 0.328 4.668 4.340 -0.000 0.000 0.265 163 L C 0.728 177.597 176.870 -0.000 0.000 1.143 163 L CA -0.271 54.566 54.840 -0.004 0.000 0.809 163 L CB 0.029 42.085 42.059 -0.006 0.000 1.124 163 L HN 0.545 nan 8.230 nan 0.000 0.456 164 N N 0.804 119.505 118.700 0.003 0.000 2.307 164 N HA 0.156 4.896 4.740 -0.000 0.000 0.230 164 N C 1.125 176.635 175.510 0.001 0.000 1.297 164 N CA 1.146 54.198 53.050 0.003 0.000 0.884 164 N CB 0.713 39.203 38.487 0.005 0.000 1.115 164 N HN 0.846 nan 8.380 nan 0.000 0.436 165 G N -0.008 108.793 108.800 0.001 0.000 5.353 165 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.283 165 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.283 165 G C 0.593 175.492 174.900 -0.001 0.000 1.457 165 G CA 0.817 45.917 45.100 -0.000 0.000 0.951 165 G HN 1.096 nan 8.290 nan 0.000 0.731 166 G N -0.291 108.508 108.800 -0.002 0.000 4.073 166 G HA2 0.203 4.163 3.960 -0.000 0.000 0.183 166 G HA3 0.203 4.163 3.960 -0.000 0.000 0.183 166 G C 0.333 175.229 174.900 -0.006 0.000 0.873 166 G CA 0.736 45.834 45.100 -0.003 0.000 0.937 166 G HN 0.830 nan 8.290 nan 0.000 0.344 167 K N 1.596 121.993 120.400 -0.006 0.000 2.518 167 K HA 0.316 4.636 4.320 -0.000 0.000 0.276 167 K C -0.190 176.403 176.600 -0.012 0.000 0.974 167 K CA 0.602 56.885 56.287 -0.008 0.000 0.986 167 K CB 0.412 32.908 32.500 -0.007 0.000 0.901 167 K HN 0.390 nan 8.250 nan 0.000 0.497 168 K N 2.166 122.557 120.400 -0.015 0.000 2.523 168 K HA 0.218 4.538 4.320 -0.000 0.000 0.257 168 K C -1.203 175.381 176.600 -0.026 0.000 0.932 168 K CA -0.697 55.577 56.287 -0.023 0.000 0.812 168 K CB 1.603 34.088 32.500 -0.026 0.000 1.326 168 K HN 0.572 nan 8.250 nan 0.000 0.433 169 Q N 1.431 121.211 119.800 -0.033 0.000 2.214 169 Q HA 0.353 4.693 4.340 -0.000 0.000 0.251 169 Q C -0.795 175.176 176.000 -0.049 0.000 0.936 169 Q CA -0.594 55.188 55.803 -0.036 0.000 0.894 169 Q CB 1.746 30.464 28.738 -0.034 0.000 1.252 169 Q HN 0.526 nan 8.270 nan 0.000 0.448 170 E N 1.779 121.951 120.200 -0.046 0.000 2.248 170 E HA 0.450 4.800 4.350 -0.000 0.000 0.267 170 E C -0.947 175.617 176.600 -0.060 0.000 0.877 170 E CA -0.672 55.694 56.400 -0.057 0.000 0.759 170 E CB 1.853 31.526 29.700 -0.047 0.000 1.182 170 E HN 0.348 nan 8.360 nan 0.000 0.418 171 I N 2.180 122.702 120.570 -0.079 0.000 2.389 171 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 171 I C -0.093 175.971 176.117 -0.089 0.000 0.999 171 I CA -0.588 60.663 61.300 -0.081 0.000 1.129 171 I CB 1.403 39.344 38.000 -0.099 0.000 1.288 171 I HN 0.559 nan 8.210 nan 0.000 0.444 172 D N 5.942 126.293 120.400 -0.082 0.000 2.304 172 D HA 0.196 4.836 4.640 -0.000 0.000 0.250 172 D C 0.917 177.152 176.300 -0.108 0.000 1.107 172 D CA -0.249 53.698 54.000 -0.087 0.000 0.885 172 D CB 1.775 42.525 40.800 -0.083 0.000 1.192 172 D HN 0.433 nan 8.370 nan 0.000 0.436 173 L N 3.153 124.308 121.223 -0.113 0.000 2.418 173 L HA 0.069 4.409 4.340 -0.000 0.000 0.218 173 L C 2.484 179.294 176.870 -0.101 0.000 1.125 173 L CA 0.457 55.246 54.840 -0.086 0.000 0.835 173 L CB -0.246 41.733 42.059 -0.135 0.000 0.953 173 L HN 0.549 nan 8.230 nan 0.000 0.454 174 G N 0.812 109.442 108.800 -0.284 0.000 2.547 174 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.221 174 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.221 174 G C 0.359 174.967 174.900 -0.488 0.000 1.140 174 G CA 1.206 45.979 45.100 -0.545 0.000 0.760 174 G HN 0.487 nan 8.290 nan 0.000 0.583 175 D N -1.608 118.543 120.400 -0.414 0.000 2.661 175 D HA 0.276 4.916 4.640 -0.000 0.000 0.228 175 D C -0.676 175.516 176.300 -0.179 0.000 1.210 175 D CA -0.883 52.880 54.000 -0.395 0.000 0.826 175 D CB 1.476 41.828 40.800 -0.747 0.000 1.542 175 D HN 0.080 nan 8.370 nan 0.000 0.447 176 K N 0.483 120.805 120.400 -0.130 0.000 2.591 176 K HA -0.084 4.236 4.320 -0.000 0.000 0.280 176 K C 0.040 176.569 176.600 -0.118 0.000 0.964 176 K CA -0.467 55.776 56.287 -0.074 0.000 1.014 176 K CB 0.406 32.655 32.500 -0.418 0.000 0.877 176 K HN 0.355 nan 8.250 nan 0.000 0.502 177 L N 3.511 124.732 121.223 -0.004 0.000 2.506 177 L HA -0.061 4.278 4.340 -0.000 0.000 0.281 177 L C -0.471 176.262 176.870 -0.229 0.000 1.228 177 L CA 0.616 55.417 54.840 -0.064 0.000 0.850 177 L CB 0.545 42.620 42.059 0.027 0.000 1.110 177 L HN 0.583 nan 8.230 nan 0.000 0.496 178 Q N 3.854 123.560 119.800 -0.157 0.000 2.332 178 Q HA 0.150 4.490 4.340 -0.000 0.000 0.263 178 Q C 0.558 176.487 176.000 -0.119 0.000 0.979 178 Q CA 0.361 56.079 55.803 -0.142 0.000 0.885 178 Q CB 0.154 28.890 28.738 -0.003 0.000 1.218 178 Q HN 0.555 nan 8.270 nan 0.000 0.405 179 F N 0.709 120.665 119.950 0.009 0.000 2.161 179 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 179 F C 1.777 177.602 175.800 0.043 0.000 1.089 179 F CA 1.074 59.089 58.000 0.025 0.000 1.282 179 F CB -0.322 38.675 39.000 -0.005 0.000 1.010 179 F HN 0.539 nan 8.300 nan 0.000 0.485 180 E N 0.514 120.863 120.200 0.248 0.000 2.197 180 E HA -0.240 4.110 4.350 -0.000 0.000 0.205 180 E C 1.770 178.440 176.600 0.116 0.000 1.029 180 E CA 1.692 58.184 56.400 0.153 0.000 0.828 180 E CB -0.367 29.400 29.700 0.113 0.000 0.737 180 E HN 0.516 nan 8.360 nan 0.000 0.464 181 R N -0.501 120.054 120.500 0.091 0.000 2.552 181 R HA 0.249 4.588 4.340 -0.000 0.000 0.314 181 R C 1.017 177.362 176.300 0.076 0.000 1.041 181 R CA -0.033 56.109 56.100 0.070 0.000 1.076 181 R CB 0.106 30.430 30.300 0.041 0.000 1.290 181 R HN 0.137 nan 8.270 nan 0.000 0.563 182 M N 0.357 120.019 119.600 0.104 0.000 2.562 182 M HA 0.080 4.560 4.480 -0.000 0.000 0.257 182 M C 1.710 178.082 176.300 0.121 0.000 1.099 182 M CA 1.230 56.598 55.300 0.114 0.000 1.099 182 M CB 0.073 32.761 32.600 0.147 0.000 1.427 182 M HN 0.426 nan 8.290 nan 0.000 0.489 183 G N 0.404 109.279 108.800 0.125 0.000 2.464 183 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 183 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 183 G C 0.034 175.002 174.900 0.112 0.000 1.138 183 G CA -0.062 45.119 45.100 0.135 0.000 0.793 183 G HN 0.324 nan 8.290 nan 0.000 0.539 184 D N -0.146 120.304 120.400 0.083 0.000 2.601 184 D HA 0.264 4.903 4.640 -0.000 0.000 0.229 184 D C -0.098 176.234 176.300 0.054 0.000 1.140 184 D CA 0.529 54.564 54.000 0.059 0.000 0.862 184 D CB 1.543 42.368 40.800 0.041 0.000 1.192 184 D HN -0.038 nan 8.370 nan 0.000 0.480 185 V N 3.540 123.481 119.914 0.045 0.000 2.638 185 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 185 V C -0.321 175.787 176.094 0.023 0.000 1.052 185 V CA -0.890 61.432 62.300 0.038 0.000 0.885 185 V CB 1.821 33.676 31.823 0.053 0.000 0.999 185 V HN 0.342 nan 8.190 nan 0.000 0.424 186 L N 3.685 124.917 121.223 0.015 0.000 2.286 186 L HA 0.670 5.010 4.340 -0.000 0.000 0.265 186 L C -0.202 176.676 176.870 0.013 0.000 1.012 186 L CA -0.554 54.292 54.840 0.010 0.000 0.818 186 L CB 2.276 44.337 42.059 0.003 0.000 1.337 186 L HN 0.921 nan 8.230 nan 0.000 0.438 187 N N -1.784 116.924 118.700 0.013 0.000 2.410 187 N HA 0.279 5.018 4.740 -0.000 0.000 0.287 187 N C 0.258 175.778 175.510 0.016 0.000 1.044 187 N CA -0.514 52.545 53.050 0.014 0.000 0.881 187 N CB 1.911 40.406 38.487 0.014 0.000 1.405 187 N HN 0.398 nan 8.380 nan 0.000 0.490 188 S N 1.937 117.649 115.700 0.020 0.000 2.445 188 S HA -0.376 4.094 4.470 -0.000 0.000 0.293 188 S C 1.665 176.278 174.600 0.022 0.000 1.163 188 S CA 2.156 60.371 58.200 0.025 0.000 1.287 188 S CB -0.527 62.685 63.200 0.020 0.000 1.234 188 S HN 0.756 nan 8.310 nan 0.000 0.446 189 K N 1.623 122.032 120.400 0.016 0.000 2.293 189 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 189 K C 0.521 177.129 176.600 0.013 0.000 1.045 189 K CA 1.546 57.841 56.287 0.014 0.000 0.933 189 K CB -0.464 32.042 32.500 0.011 0.000 0.736 189 K HN 0.374 nan 8.250 nan 0.000 0.463 190 D N -0.263 120.144 120.400 0.012 0.000 2.358 190 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 190 D C -0.259 176.047 176.300 0.009 0.000 1.123 190 D CA 0.104 54.109 54.000 0.009 0.000 0.833 190 D CB 0.147 40.950 40.800 0.006 0.000 0.946 190 D HN 0.218 nan 8.370 nan 0.000 0.505 191 I N 1.481 122.060 120.570 0.015 0.000 2.328 191 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 191 I C 1.424 177.555 176.117 0.024 0.000 1.012 191 I CA -0.478 60.831 61.300 0.015 0.000 1.195 191 I CB 1.557 39.571 38.000 0.022 0.000 1.350 191 I HN -0.191 nan 8.210 nan 0.000 0.464 192 N N 6.960 125.672 118.700 0.020 0.000 2.124 192 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 192 N C 0.102 175.643 175.510 0.051 0.000 1.045 192 N CA 1.228 54.296 53.050 0.030 0.000 0.846 192 N CB 0.550 39.050 38.487 0.023 0.000 1.020 192 N HN 0.693 nan 8.380 nan 0.000 0.432 193 K N -0.685 119.739 120.400 0.040 0.000 2.533 193 K HA 0.451 4.771 4.320 -0.000 0.000 0.272 193 K C -1.366 175.217 176.600 -0.028 0.000 0.985 193 K CA -0.810 55.506 56.287 0.049 0.000 0.876 193 K CB 1.853 34.432 32.500 0.132 0.000 1.452 193 K HN -0.165 nan 8.250 nan 0.000 0.439 194 I N 1.531 122.043 120.570 -0.097 0.000 2.509 194 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 194 I C -0.577 175.420 176.117 -0.200 0.000 1.020 194 I CA -0.583 60.619 61.300 -0.164 0.000 1.088 194 I CB 1.583 39.436 38.000 -0.245 0.000 1.267 194 I HN 0.749 nan 8.210 nan 0.000 0.430 195 E N 4.305 124.403 120.200 -0.170 0.000 2.288 195 E HA 0.748 5.097 4.350 -0.000 0.000 0.268 195 E C -1.223 175.271 176.600 -0.177 0.000 0.885 195 E CA -0.746 55.557 56.400 -0.161 0.000 0.767 195 E CB 3.270 32.911 29.700 -0.097 0.000 1.220 195 E HN 0.244 nan 8.360 nan 0.000 0.427 196 V N 0.865 120.667 119.914 -0.187 0.000 3.126 196 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 196 V C -0.446 175.563 176.094 -0.142 0.000 1.138 196 V CA -0.662 61.519 62.300 -0.198 0.000 1.034 196 V CB 2.427 34.079 31.823 -0.285 0.000 1.075 196 V HN 0.770 nan 8.190 nan 0.000 0.442 197 T N 2.543 117.021 114.554 -0.127 0.000 3.223 197 T HA 0.329 4.679 4.350 -0.000 0.000 0.334 197 T C -0.331 174.326 174.700 -0.071 0.000 0.940 197 T CA -0.333 61.720 62.100 -0.079 0.000 1.272 197 T CB 0.150 68.986 68.868 -0.054 0.000 0.982 197 T HN 0.432 nan 8.240 nan 0.000 0.512 198 L N 2.511 123.691 121.223 -0.072 0.000 2.544 198 L HA 0.229 4.569 4.340 -0.000 0.000 0.240 198 L C 1.287 178.151 176.870 -0.011 0.000 1.421 198 L CA -0.164 54.641 54.840 -0.059 0.000 1.206 198 L CB -0.560 41.469 42.059 -0.050 0.000 1.463 198 L HN 0.408 nan 8.230 nan 0.000 0.437 199 K N 3.067 123.470 120.400 0.004 0.000 2.046 199 K HA -0.061 4.259 4.320 -0.000 0.000 0.248 199 K C 0.643 177.274 176.600 0.052 0.000 1.123 199 K CA -0.079 56.224 56.287 0.026 0.000 1.145 199 K CB 0.148 32.669 32.500 0.035 0.000 1.028 199 K HN 0.514 nan 8.250 nan 0.000 0.354 200 Q N 5.420 125.242 119.800 0.037 0.000 3.184 200 Q HA 0.116 4.455 4.340 -0.000 0.000 0.288 200 Q C 0.248 176.270 176.000 0.036 0.000 1.412 200 Q CA -0.311 55.522 55.803 0.050 0.000 0.991 200 Q CB -0.594 28.167 28.738 0.037 0.000 1.688 200 Q HN 0.571 nan 8.270 nan 0.000 0.554 201 I N 0.000 120.585 120.570 0.026 0.000 2.984 201 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 201 I CA 0.000 61.286 61.300 -0.022 0.000 1.566 201 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494