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 2pcd_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.463 122.035 120.570 0.003 0.000 2.371 2 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 2 I C 0.258 176.377 176.117 0.003 0.000 1.028 2 I CA -0.078 61.224 61.300 0.003 0.000 1.345 2 I CB 0.675 38.677 38.000 0.004 0.000 1.407 2 I HN 0.286 nan 8.210 nan 0.000 0.501 3 E N 5.646 125.848 120.200 0.003 0.000 2.199 3 E HA 0.464 4.813 4.350 -0.000 0.000 0.269 3 E C -0.630 175.972 176.600 0.003 0.000 0.899 3 E CA -0.858 55.544 56.400 0.003 0.000 0.772 3 E CB 2.875 32.577 29.700 0.003 0.000 1.155 3 E HN 0.213 nan 8.360 nan 0.000 0.408 4 L N 1.231 122.456 121.223 0.004 0.000 2.751 4 L HA 0.420 4.760 4.340 -0.000 0.000 0.241 4 L C 0.404 177.275 176.870 0.003 0.000 1.146 4 L CA -0.761 54.081 54.840 0.004 0.000 0.879 4 L CB 0.105 42.167 42.059 0.005 0.000 1.687 4 L HN 0.437 nan 8.230 nan 0.000 0.527 5 L N 2.268 123.493 121.223 0.003 0.000 2.426 5 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 5 L C -1.817 175.055 176.870 0.004 0.000 1.169 5 L CA -1.587 53.255 54.840 0.003 0.000 0.836 5 L CB 0.017 42.077 42.059 0.002 0.000 1.112 5 L HN 0.467 nan 8.230 nan 0.000 0.465 6 P HA 0.105 nan 4.420 nan 0.000 0.275 6 P C -0.638 176.666 177.300 0.006 0.000 1.228 6 P CA -0.492 62.611 63.100 0.004 0.000 0.786 6 P CB 0.799 32.501 31.700 0.003 0.000 0.927 7 E N 0.755 120.960 120.200 0.008 0.000 2.383 7 E HA 0.088 4.438 4.350 -0.000 0.000 0.264 7 E C -0.407 176.200 176.600 0.012 0.000 1.050 7 E CA -0.278 56.129 56.400 0.012 0.000 0.896 7 E CB 0.426 30.135 29.700 0.016 0.000 0.982 7 E HN 0.336 nan 8.360 nan 0.000 0.424 8 T N 5.628 120.190 114.554 0.014 0.000 2.902 8 T HA 0.128 4.478 4.350 -0.000 0.000 0.301 8 T C -2.192 172.519 174.700 0.018 0.000 1.012 8 T CA -0.986 61.121 62.100 0.013 0.000 1.151 8 T CB 0.481 69.356 68.868 0.012 0.000 0.946 8 T HN 0.396 nan 8.240 nan 0.000 0.542 9 P HA 0.205 nan 4.420 nan 0.000 0.271 9 P C -0.140 177.175 177.300 0.026 0.000 1.216 9 P CA -0.382 62.728 63.100 0.016 0.000 0.776 9 P CB 0.533 32.238 31.700 0.008 0.000 0.881 10 S N 2.052 117.773 115.700 0.035 0.000 2.600 10 S HA 0.233 4.703 4.470 -0.000 0.000 0.265 10 S C -0.465 174.160 174.600 0.041 0.000 1.325 10 S CA -0.278 57.957 58.200 0.058 0.000 1.002 10 S CB -0.055 63.190 63.200 0.075 0.000 0.921 10 S HN 0.351 nan 8.310 nan 0.000 0.554 11 Q N 1.072 120.904 119.800 0.052 0.000 2.418 11 Q HA 0.243 4.582 4.340 -0.000 0.000 0.282 11 Q C -0.548 175.484 176.000 0.053 0.000 1.044 11 Q CA -0.614 55.210 55.803 0.036 0.000 0.813 11 Q CB 1.555 30.305 28.738 0.020 0.000 1.428 11 Q HN 0.802 nan 8.270 nan 0.000 0.402 12 T N -0.099 114.477 114.554 0.037 0.000 2.906 12 T HA 0.155 4.505 4.350 -0.000 0.000 0.320 12 T C 1.186 175.909 174.700 0.038 0.000 1.088 12 T CA 0.848 62.975 62.100 0.045 0.000 1.120 12 T CB 0.521 69.397 68.868 0.014 0.000 1.000 12 T HN 0.639 nan 8.240 nan 0.000 0.550 13 A N 3.254 126.107 122.820 0.055 0.000 2.066 13 A HA 0.466 4.786 4.320 -0.000 0.000 0.218 13 A C 1.497 179.052 177.584 -0.049 0.000 1.157 13 A CA 1.056 53.090 52.037 -0.005 0.000 0.670 13 A CB -1.435 17.571 19.000 0.010 0.000 0.804 13 A HN 2.020 nan 8.150 nan 0.000 0.453 14 G N -1.299 107.476 108.800 -0.042 0.000 2.828 14 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.463 14 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.463 14 G C -1.286 173.513 174.900 -0.169 0.000 1.394 14 G CA -0.157 44.894 45.100 -0.082 0.000 0.862 14 G HN 0.202 nan 8.290 nan 0.000 0.540 15 P HA 0.015 nan 4.420 nan 0.000 0.225 15 P C 0.721 177.660 177.300 -0.602 0.000 1.156 15 P CA 1.438 64.238 63.100 -0.500 0.000 0.787 15 P CB 0.006 31.299 31.700 -0.679 0.000 0.802 16 Y N -1.158 119.097 120.300 -0.076 0.000 2.625 16 Y HA 0.159 4.709 4.550 -0.000 0.000 0.285 16 Y C 2.192 178.008 175.900 -0.139 0.000 1.168 16 Y CA -0.676 57.375 58.100 -0.083 0.000 1.250 16 Y CB -0.989 37.443 38.460 -0.047 0.000 1.130 16 Y HN -0.234 nan 8.280 nan 0.000 0.526 17 V N 0.114 119.933 119.914 -0.159 0.000 2.453 17 V HA -0.378 3.742 4.120 -0.000 0.000 0.252 17 V C 1.899 177.880 176.094 -0.190 0.000 1.068 17 V CA 2.386 64.547 62.300 -0.231 0.000 1.070 17 V CB -0.278 31.360 31.823 -0.309 0.000 0.664 17 V HN 0.616 nan 8.190 nan 0.000 0.461 18 H N 0.120 119.169 119.070 -0.036 0.000 2.352 18 H HA -0.163 4.393 4.556 0.000 0.000 0.299 18 H C 2.321 177.615 175.328 -0.055 0.000 1.097 18 H CA 1.970 58.003 56.048 -0.025 0.000 1.311 18 H CB -0.283 29.511 29.762 0.054 0.000 1.377 18 H HN 0.653 nan 8.280 nan 0.000 0.504 19 I N -0.598 120.022 120.570 0.084 0.000 2.361 19 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 19 I C 2.311 178.409 176.117 -0.032 0.000 1.133 19 I CA 1.915 63.228 61.300 0.021 0.000 1.413 19 I CB -0.261 37.750 38.000 0.018 0.000 1.073 19 I HN 0.184 nan 8.210 nan 0.000 0.424 20 G N 1.267 110.029 108.800 -0.064 0.000 2.510 20 G HA2 0.182 4.142 3.960 -0.000 0.000 0.212 20 G HA3 0.182 4.142 3.960 -0.000 0.000 0.212 20 G C 1.408 176.227 174.900 -0.135 0.000 1.151 20 G CA 0.252 45.291 45.100 -0.102 0.000 0.817 20 G HN 0.430 nan 8.290 nan 0.000 0.534 21 L N -0.227 120.876 121.223 -0.199 0.000 3.016 21 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 21 L C 0.656 177.505 176.870 -0.034 0.000 1.182 21 L CA 0.033 54.740 54.840 -0.221 0.000 0.997 21 L CB 1.039 42.682 42.059 -0.693 0.000 1.354 21 L HN 0.182 nan 8.230 nan 0.000 0.569 22 A N -0.212 122.587 122.820 -0.035 0.000 3.464 22 A HA 0.401 4.721 4.320 -0.000 0.000 0.243 22 A C 0.514 177.952 177.584 -0.243 0.000 1.100 22 A CA -0.331 51.622 52.037 -0.140 0.000 0.957 22 A CB 0.058 19.105 19.000 0.080 0.000 1.340 22 A HN 0.086 nan 8.150 nan 0.000 0.645 23 L N 0.509 121.599 121.223 -0.222 0.000 1.976 23 L HA -0.260 4.080 4.340 -0.000 0.000 0.223 23 L C 2.522 179.269 176.870 -0.205 0.000 1.081 23 L CA 2.732 57.471 54.840 -0.168 0.000 0.784 23 L CB -0.590 41.394 42.059 -0.124 0.000 0.896 23 L HN 0.828 nan 8.230 nan 0.000 0.438 24 E N -0.596 119.404 120.200 -0.333 0.000 2.070 24 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 24 E C 2.128 178.573 176.600 -0.259 0.000 1.004 24 E CA 1.474 57.688 56.400 -0.310 0.000 0.805 24 E CB -0.200 29.231 29.700 -0.448 0.000 0.744 24 E HN 0.449 nan 8.360 nan 0.000 0.451 25 A N 0.560 123.151 122.820 -0.381 0.000 2.019 25 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 25 A C 2.278 179.802 177.584 -0.100 0.000 1.164 25 A CA 1.592 53.502 52.037 -0.212 0.000 0.644 25 A CB -0.575 18.260 19.000 -0.274 0.000 0.805 25 A HN 0.425 nan 8.150 nan 0.000 0.449 26 A N -1.688 121.091 122.820 -0.068 0.000 2.169 26 A HA 0.409 4.729 4.320 -0.000 0.000 0.212 26 A C 1.737 179.339 177.584 0.029 0.000 1.153 26 A CA 1.165 53.236 52.037 0.056 0.000 0.756 26 A CB -0.828 18.230 19.000 0.097 0.000 0.813 26 A HN 1.890 nan 8.150 nan 0.000 0.471 27 G N -0.315 108.473 108.800 -0.019 0.000 2.212 27 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.255 27 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.255 27 G C -0.450 174.440 174.900 -0.016 0.000 1.062 27 G CA 0.196 45.289 45.100 -0.012 0.000 0.815 27 G HN 0.466 nan 8.290 nan 0.000 0.497 28 N N 0.459 119.140 118.700 -0.033 0.000 2.335 28 N HA 0.628 5.368 4.740 -0.000 0.000 0.304 28 N C -2.181 173.303 175.510 -0.043 0.000 1.135 28 N CA -1.517 51.515 53.050 -0.031 0.000 0.817 28 N CB 2.007 40.477 38.487 -0.028 0.000 1.294 28 N HN 0.092 nan 8.380 nan 0.000 0.497 29 P HA -0.008 nan 4.420 nan 0.000 0.267 29 P C -0.176 177.098 177.300 -0.042 0.000 1.201 29 P CA 0.127 63.207 63.100 -0.033 0.000 0.775 29 P CB 0.222 31.907 31.700 -0.024 0.000 0.854 30 T N -0.142 114.387 114.554 -0.041 0.000 2.949 30 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 30 T C 0.381 175.067 174.700 -0.023 0.000 1.034 30 T CA -0.963 61.110 62.100 -0.045 0.000 1.018 30 T CB 1.625 70.456 68.868 -0.062 0.000 1.135 30 T HN 0.288 nan 8.240 nan 0.000 0.532 31 R N 0.104 120.595 120.500 -0.015 0.000 2.527 31 R HA 0.375 4.714 4.340 -0.000 0.000 0.243 31 R C 0.967 177.274 176.300 0.011 0.000 1.206 31 R CA -0.860 55.240 56.100 -0.001 0.000 1.134 31 R CB 0.242 30.543 30.300 0.001 0.000 1.347 31 R HN 0.645 nan 8.270 nan 0.000 0.580 32 D N 0.957 121.369 120.400 0.020 0.000 2.092 32 D HA -0.138 4.501 4.640 -0.000 0.000 0.193 32 D C -0.012 176.316 176.300 0.047 0.000 0.994 32 D CA 1.722 55.740 54.000 0.029 0.000 0.828 32 D CB 0.239 41.056 40.800 0.029 0.000 0.963 32 D HN 0.346 nan 8.370 nan 0.000 0.450 33 Q N 0.657 120.492 119.800 0.058 0.000 2.333 33 Q HA 0.293 4.633 4.340 -0.000 0.000 0.265 33 Q C -0.703 175.359 176.000 0.104 0.000 0.989 33 Q CA -0.466 55.393 55.803 0.093 0.000 0.842 33 Q CB 2.116 30.917 28.738 0.105 0.000 1.262 33 Q HN -0.007 nan 8.270 nan 0.000 0.451 34 E N 2.391 122.672 120.200 0.134 0.000 2.238 34 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 34 E C -0.691 176.067 176.600 0.262 0.000 0.887 34 E CA -0.779 55.709 56.400 0.148 0.000 0.769 34 E CB 2.225 31.978 29.700 0.087 0.000 1.187 34 E HN 0.539 nan 8.360 nan 0.000 0.416 35 I N 2.510 123.243 120.570 0.273 0.000 2.301 35 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 35 I C 0.310 176.726 176.117 0.499 0.000 1.046 35 I CA -0.193 61.309 61.300 0.337 0.000 1.282 35 I CB 0.711 38.814 38.000 0.172 0.000 1.409 35 I HN 0.278 nan 8.210 nan 0.000 0.484 36 W N 5.862 127.259 121.300 0.162 0.000 3.810 36 W HA 0.194 4.853 4.660 -0.000 0.000 0.395 36 W C 0.333 176.902 176.519 0.085 0.000 1.216 36 W CA -0.533 56.879 57.345 0.112 0.000 0.895 36 W CB 1.220 30.747 29.460 0.111 0.000 2.031 36 W HN 0.519 nan 8.180 nan 0.000 0.639 37 N N 1.753 120.038 118.700 -0.692 0.000 2.313 37 N HA 0.051 4.791 4.740 -0.000 0.000 0.207 37 N C -0.477 174.982 175.510 -0.085 0.000 1.141 37 N CA 0.087 52.826 53.050 -0.518 0.000 0.830 37 N CB -0.101 37.910 38.487 -0.794 0.000 1.008 37 N HN 0.138 nan 8.380 nan 0.000 0.481 38 R N 0.323 120.841 120.500 0.030 0.000 2.335 38 R HA 0.333 4.673 4.340 -0.000 0.000 0.302 38 R C 0.277 176.601 176.300 0.040 0.000 1.147 38 R CA -0.423 55.742 56.100 0.108 0.000 1.111 38 R CB 0.273 30.633 30.300 0.101 0.000 1.122 38 R HN -0.002 nan 8.270 nan 0.000 0.557 39 L N 1.231 122.447 121.223 -0.011 0.000 2.156 39 L HA 0.241 4.581 4.340 -0.000 0.000 0.208 39 L C 0.799 177.575 176.870 -0.157 0.000 1.095 39 L CA 1.119 55.850 54.840 -0.182 0.000 0.770 39 L CB -0.188 41.679 42.059 -0.319 0.000 0.914 39 L HN 0.480 nan 8.230 nan 0.000 0.439 40 A N -0.681 122.188 122.820 0.082 0.000 2.331 40 A HA 0.557 4.877 4.320 -0.000 0.000 0.320 40 A C -0.135 177.556 177.584 0.177 0.000 1.138 40 A CA -0.627 51.533 52.037 0.205 0.000 0.790 40 A CB 0.681 19.778 19.000 0.162 0.000 1.206 40 A HN 0.036 nan 8.150 nan 0.000 0.470 41 K N 2.493 122.995 120.400 0.170 0.000 2.098 41 K HA 0.328 4.648 4.320 -0.000 0.000 0.257 41 K C -1.766 174.964 176.600 0.217 0.000 0.999 41 K CA -1.835 54.536 56.287 0.139 0.000 0.924 41 K CB 0.927 33.480 32.500 0.088 0.000 1.028 41 K HN 0.306 nan 8.250 nan 0.000 0.466 42 P HA -0.248 nan 4.420 nan 0.000 0.220 42 P C 0.060 177.345 177.300 -0.026 0.000 1.155 42 P CA 1.560 64.666 63.100 0.010 0.000 0.880 42 P CB 0.094 31.780 31.700 -0.024 0.000 0.790 43 D N -1.677 118.754 120.400 0.052 0.000 2.889 43 D HA 0.212 4.852 4.640 -0.000 0.000 0.243 43 D C -0.197 176.169 176.300 0.110 0.000 1.270 43 D CA -0.431 53.597 54.000 0.046 0.000 0.838 43 D CB -0.306 40.506 40.800 0.020 0.000 1.040 43 D HN -0.006 nan 8.370 nan 0.000 0.480 44 A N 1.663 124.621 122.820 0.230 0.000 2.301 44 A HA 0.583 4.903 4.320 -0.000 0.000 0.312 44 A C -2.406 175.280 177.584 0.169 0.000 1.182 44 A CA -1.381 50.755 52.037 0.164 0.000 0.826 44 A CB 0.775 19.871 19.000 0.160 0.000 1.134 44 A HN 0.121 nan 8.150 nan 0.000 0.501 45 P HA 0.467 nan 4.420 nan 0.000 0.272 45 P C 0.456 177.688 177.300 -0.114 0.000 1.223 45 P CA 1.011 64.096 63.100 -0.024 0.000 0.784 45 P CB 0.921 32.575 31.700 -0.076 0.000 0.923 46 G N 0.781 109.533 108.800 -0.080 0.000 2.384 46 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.668 46 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.668 46 G C -1.443 173.440 174.900 -0.029 0.000 1.280 46 G CA -0.740 44.273 45.100 -0.145 0.000 0.992 46 G HN 0.688 nan 8.290 nan 0.000 0.512 47 E N 0.362 120.519 120.200 -0.072 0.000 2.081 47 E HA 0.347 4.697 4.350 -0.000 0.000 0.281 47 E C 0.080 176.696 176.600 0.027 0.000 0.986 47 E CA -0.636 55.774 56.400 0.016 0.000 0.796 47 E CB 0.043 29.724 29.700 -0.032 0.000 1.085 47 E HN 0.518 nan 8.360 nan 0.000 0.398 48 H N 5.273 124.339 119.070 -0.006 0.000 3.004 48 H HA 0.143 4.699 4.556 -0.000 0.000 0.316 48 H C 0.411 175.776 175.328 0.061 0.000 1.014 48 H CA 0.393 56.463 56.048 0.036 0.000 1.454 48 H CB 0.374 30.163 29.762 0.045 0.000 1.472 48 H HN 0.493 nan 8.280 nan 0.000 0.571 49 I N 0.751 121.412 120.570 0.152 0.000 3.042 49 I HA 0.451 4.620 4.170 -0.000 0.000 0.310 49 I C -1.448 174.772 176.117 0.172 0.000 1.117 49 I CA -1.421 59.984 61.300 0.176 0.000 1.003 49 I CB 2.301 40.449 38.000 0.246 0.000 1.228 49 I HN 0.259 nan 8.210 nan 0.000 0.443 50 L N 4.153 125.467 121.223 0.152 0.000 2.341 50 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 50 L C -1.602 175.336 176.870 0.112 0.000 1.005 50 L CA -0.312 54.571 54.840 0.072 0.000 0.818 50 L CB 1.615 43.694 42.059 0.033 0.000 1.259 50 L HN 0.636 nan 8.230 nan 0.000 0.418 51 L N 6.497 127.760 121.223 0.065 0.000 2.346 51 L HA 0.685 5.025 4.340 -0.000 0.000 0.276 51 L C -1.020 175.759 176.870 -0.151 0.000 1.006 51 L CA -0.916 53.988 54.840 0.106 0.000 0.817 51 L CB 1.823 44.046 42.059 0.274 0.000 1.272 51 L HN 0.576 nan 8.230 nan 0.000 0.421 52 L N 0.867 121.841 121.223 -0.416 0.000 2.540 52 L HA 1.059 5.399 4.340 -0.000 0.000 0.256 52 L C -0.645 175.582 176.870 -1.072 0.000 1.001 52 L CA -0.477 53.855 54.840 -0.846 0.000 0.843 52 L CB 1.144 42.947 42.059 -0.427 0.000 1.436 52 L HN 0.635 nan 8.230 nan 0.000 0.410 53 G N 0.676 108.595 108.800 -1.468 0.000 2.451 53 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 53 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 53 G C -2.067 172.437 174.900 -0.659 0.000 1.427 53 G CA -0.554 44.016 45.100 -0.883 0.000 0.792 53 G HN 0.779 nan 8.290 nan 0.000 0.498 54 Q N -1.354 118.315 119.800 -0.219 0.000 2.458 54 Q HA 0.723 5.063 4.340 -0.000 0.000 0.282 54 Q C -1.194 174.764 176.000 -0.070 0.000 1.106 54 Q CA -1.042 54.667 55.803 -0.156 0.000 0.814 54 Q CB 3.273 31.858 28.738 -0.256 0.000 1.425 54 Q HN 0.401 nan 8.270 nan 0.000 0.437 55 V N 1.416 121.216 119.914 -0.190 0.000 2.540 55 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 55 V C -1.448 174.453 176.094 -0.323 0.000 1.035 55 V CA -0.758 61.487 62.300 -0.092 0.000 0.873 55 V CB 0.963 32.810 31.823 0.040 0.000 0.992 55 V HN 0.614 nan 8.190 nan 0.000 0.428 56 Y N 2.156 122.472 120.300 0.026 0.000 2.468 56 Y HA 0.577 5.127 4.550 -0.000 0.000 0.342 56 Y C 0.278 176.187 175.900 0.015 0.000 1.021 56 Y CA -1.034 57.073 58.100 0.011 0.000 1.079 56 Y CB 1.617 40.065 38.460 -0.020 0.000 1.226 56 Y HN 0.832 nan 8.280 nan 0.000 0.460 57 D N -0.160 120.336 120.400 0.161 0.000 2.466 57 D HA 0.211 4.851 4.640 -0.000 0.000 0.262 57 D C 1.378 177.724 176.300 0.077 0.000 1.177 57 D CA -0.523 53.536 54.000 0.099 0.000 1.035 57 D CB 0.686 41.538 40.800 0.087 0.000 1.105 57 D HN 0.664 nan 8.370 nan 0.000 0.551 58 G N -0.761 108.067 108.800 0.047 0.000 2.527 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 58 G C 0.927 175.818 174.900 -0.016 0.000 1.117 58 G CA 0.255 45.366 45.100 0.019 0.000 0.759 58 G HN 0.479 nan 8.290 nan 0.000 0.556 59 N N -0.001 118.676 118.700 -0.037 0.000 2.236 59 N HA 0.132 4.872 4.740 -0.000 0.000 0.196 59 N C 1.588 176.871 175.510 -0.377 0.000 1.114 59 N CA 0.770 53.731 53.050 -0.150 0.000 0.859 59 N CB 0.618 39.080 38.487 -0.042 0.000 0.982 59 N HN 0.341 nan 8.380 nan 0.000 0.493 60 G N 0.701 109.376 108.800 -0.209 0.000 2.136 60 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 60 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 60 G C -0.407 174.476 174.900 -0.029 0.000 0.989 60 G CA 0.027 45.039 45.100 -0.145 0.000 0.682 60 G HN 0.531 nan 8.290 nan 0.000 0.522 61 H N -0.748 118.441 119.070 0.198 0.000 2.472 61 H HA 0.623 5.179 4.556 -0.000 0.000 0.335 61 H C 1.001 176.378 175.328 0.081 0.000 1.136 61 H CA -0.980 55.154 56.048 0.143 0.000 1.264 61 H CB 1.152 30.960 29.762 0.076 0.000 1.486 61 H HN 0.188 nan 8.280 nan 0.000 0.517 62 L N 2.325 123.605 121.223 0.094 0.000 2.461 62 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 62 L C -0.244 176.567 176.870 -0.098 0.000 1.197 62 L CA -0.372 54.369 54.840 -0.165 0.000 0.836 62 L CB 0.518 42.465 42.059 -0.187 0.000 1.105 62 L HN 0.372 nan 8.230 nan 0.000 0.477 63 V N 4.558 124.384 119.914 -0.147 0.000 2.318 63 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 63 V C 0.837 176.844 176.094 -0.146 0.000 1.030 63 V CA -0.283 61.953 62.300 -0.107 0.000 0.844 63 V CB 0.857 32.649 31.823 -0.051 0.000 1.015 63 V HN 0.696 nan 8.190 nan 0.000 0.460 64 R N 2.553 122.893 120.500 -0.266 0.000 2.426 64 R HA 0.165 4.505 4.340 -0.000 0.000 0.263 64 R C -0.155 175.930 176.300 -0.359 0.000 0.961 64 R CA 0.156 56.015 56.100 -0.402 0.000 1.086 64 R CB 0.174 29.964 30.300 -0.850 0.000 1.186 64 R HN 0.871 nan 8.270 nan 0.000 0.537 65 D N -1.400 118.910 120.400 -0.150 0.000 2.651 65 D HA -0.032 4.608 4.640 -0.000 0.000 0.280 65 D C 0.099 176.426 176.300 0.045 0.000 1.496 65 D CA -0.392 53.588 54.000 -0.034 0.000 0.792 65 D CB -0.040 40.694 40.800 -0.111 0.000 1.144 65 D HN -0.034 nan 8.370 nan 0.000 0.470 66 S N -0.238 115.547 115.700 0.141 0.000 2.632 66 S HA 0.644 5.114 4.470 -0.000 0.000 0.267 66 S C -0.387 174.459 174.600 0.410 0.000 1.276 66 S CA -0.771 57.550 58.200 0.200 0.000 0.998 66 S CB 1.077 64.348 63.200 0.119 0.000 0.953 66 S HN 0.231 nan 8.310 nan 0.000 0.547 67 F N 1.170 121.245 119.950 0.209 0.000 2.557 67 F HA 0.710 5.236 4.527 -0.000 0.000 0.316 67 F C -2.055 173.865 175.800 0.199 0.000 1.141 67 F CA -1.131 57.013 58.000 0.239 0.000 0.922 67 F CB 1.160 40.289 39.000 0.215 0.000 1.194 67 F HN 0.557 nan 8.300 nan 0.000 0.443 68 L N 5.146 125.998 121.223 -0.617 0.000 2.381 68 L HA 0.566 4.905 4.340 -0.000 0.000 0.268 68 L C -0.862 175.543 176.870 -0.774 0.000 0.997 68 L CA -0.483 54.020 54.840 -0.560 0.000 0.818 68 L CB 2.248 43.938 42.059 -0.614 0.000 1.310 68 L HN 0.559 nan 8.230 nan 0.000 0.416 69 E N 1.663 121.608 120.200 -0.426 0.000 2.238 69 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 69 E C -1.242 175.212 176.600 -0.243 0.000 0.887 69 E CA -0.875 55.300 56.400 -0.375 0.000 0.769 69 E CB 3.018 32.700 29.700 -0.031 0.000 1.187 69 E HN 0.403 nan 8.360 nan 0.000 0.416 70 V N -0.565 119.134 119.914 -0.358 0.000 2.823 70 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 70 V C -1.137 175.025 176.094 0.114 0.000 1.072 70 V CA -0.882 61.347 62.300 -0.120 0.000 0.937 70 V CB 2.182 33.887 31.823 -0.197 0.000 1.013 70 V HN 0.822 nan 8.190 nan 0.000 0.430 71 W N 5.265 126.595 121.300 0.050 0.000 2.900 71 W HA 0.690 5.351 4.660 0.000 0.000 0.336 71 W C -1.401 175.257 176.519 0.232 0.000 1.064 71 W CA -0.451 57.021 57.345 0.211 0.000 1.237 71 W CB 2.156 31.782 29.460 0.277 0.000 1.391 71 W HN 1.042 nan 8.180 nan 0.000 0.468 72 Q N 3.700 123.368 119.800 -0.220 0.000 2.511 72 Q HA 0.776 5.116 4.340 -0.000 0.000 0.289 72 Q C -1.470 174.143 176.000 -0.646 0.000 1.021 72 Q CA -0.992 54.623 55.803 -0.313 0.000 0.785 72 Q CB 1.950 30.594 28.738 -0.157 0.000 1.472 72 Q HN 0.380 nan 8.270 nan 0.000 0.411 73 A N 1.085 123.341 122.820 -0.940 0.000 2.287 73 A HA 0.485 4.805 4.320 -0.000 0.000 0.273 73 A C -0.342 176.950 177.584 -0.486 0.000 1.091 73 A CA -0.012 51.431 52.037 -0.991 0.000 0.817 73 A CB 0.143 18.539 19.000 -1.007 0.000 1.069 73 A HN 0.863 nan 8.150 nan 0.000 0.492 74 D N 0.140 120.254 120.400 -0.477 0.000 2.376 74 D HA 0.379 5.019 4.640 -0.000 0.000 0.268 74 D C 1.135 177.072 176.300 -0.606 0.000 1.252 74 D CA 0.209 53.708 54.000 -0.836 0.000 1.041 74 D CB 0.077 40.446 40.800 -0.719 0.000 1.109 74 D HN 0.438 nan 8.370 nan 0.000 0.552 75 A N -0.621 121.844 122.820 -0.591 0.000 2.015 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 75 A C 1.455 178.866 177.584 -0.287 0.000 1.163 75 A CA 0.990 52.792 52.037 -0.392 0.000 0.646 75 A CB -0.724 18.073 19.000 -0.338 0.000 0.806 75 A HN 0.504 nan 8.150 nan 0.000 0.448 76 N N -0.370 118.170 118.700 -0.267 0.000 2.383 76 N HA 0.192 4.932 4.740 -0.000 0.000 0.192 76 N C 0.968 176.363 175.510 -0.192 0.000 1.141 76 N CA 0.866 53.801 53.050 -0.190 0.000 0.851 76 N CB 0.169 38.569 38.487 -0.146 0.000 0.976 76 N HN 0.586 nan 8.380 nan 0.000 0.465 77 G N 0.716 109.360 108.800 -0.261 0.000 2.198 77 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 77 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 77 G C -0.267 174.475 174.900 -0.262 0.000 1.042 77 G CA -0.033 44.903 45.100 -0.272 0.000 0.791 77 G HN 0.410 nan 8.290 nan 0.000 0.502 78 E N -0.916 119.119 120.200 -0.275 0.000 2.183 78 E HA 0.550 4.900 4.350 -0.000 0.000 0.271 78 E C -0.709 175.746 176.600 -0.243 0.000 0.919 78 E CA -0.976 55.316 56.400 -0.179 0.000 0.781 78 E CB 0.975 30.622 29.700 -0.088 0.000 1.140 78 E HN 0.241 nan 8.360 nan 0.000 0.402 79 Y N 2.368 122.621 120.300 -0.078 0.000 2.452 79 Y HA 0.090 4.640 4.550 0.000 0.000 0.348 79 Y C 0.110 176.014 175.900 0.006 0.000 0.985 79 Y CA -0.419 57.605 58.100 -0.127 0.000 1.214 79 Y CB 0.857 39.268 38.460 -0.081 0.000 1.136 79 Y HN 0.228 nan 8.280 nan 0.000 0.523 80 Q N 4.138 124.020 119.800 0.138 0.000 2.490 80 Q HA 0.059 4.399 4.340 -0.000 0.000 0.226 80 Q C 0.393 176.585 176.000 0.320 0.000 1.132 80 Q CA -0.196 55.724 55.803 0.195 0.000 0.928 80 Q CB 0.680 29.530 28.738 0.187 0.000 1.299 80 Q HN 0.805 nan 8.270 nan 0.000 0.528 81 D N 0.572 121.201 120.400 0.381 0.000 2.249 81 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 81 D C 0.299 176.772 176.300 0.287 0.000 0.962 81 D CA 0.154 54.422 54.000 0.446 0.000 0.860 81 D CB 0.138 41.154 40.800 0.360 0.000 0.955 81 D HN 0.287 nan 8.370 nan 0.000 0.505 82 A N 0.700 123.642 122.820 0.204 0.000 2.545 82 A HA 0.142 4.462 4.320 -0.000 0.000 0.297 82 A C -0.737 176.949 177.584 0.170 0.000 1.340 82 A CA -0.404 51.726 52.037 0.154 0.000 1.016 82 A CB -1.249 17.813 19.000 0.103 0.000 1.122 82 A HN 0.297 nan 8.150 nan 0.000 0.537 83 Y N 3.654 124.009 120.300 0.092 0.000 2.465 83 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 83 Y C 0.222 176.167 175.900 0.075 0.000 1.102 83 Y CA 0.670 58.828 58.100 0.097 0.000 1.358 83 Y CB 0.380 38.902 38.460 0.103 0.000 1.213 83 Y HN 0.730 nan 8.280 nan 0.000 0.525 84 N N 5.532 124.016 118.700 -0.359 0.000 2.452 84 N HA 0.121 4.861 4.740 -0.000 0.000 0.277 84 N C -0.350 174.992 175.510 -0.280 0.000 1.078 84 N CA -0.511 52.438 53.050 -0.169 0.000 0.947 84 N CB 1.127 39.585 38.487 -0.048 0.000 1.655 84 N HN 0.793 nan 8.380 nan 0.000 0.490 85 L N 1.786 122.931 121.223 -0.130 0.000 2.362 85 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 85 L C 1.557 178.396 176.870 -0.050 0.000 1.134 85 L CA 0.968 55.761 54.840 -0.078 0.000 0.807 85 L CB 0.004 42.083 42.059 0.034 0.000 0.927 85 L HN 0.618 nan 8.230 nan 0.000 0.447 86 E N -0.202 119.975 120.200 -0.038 0.000 2.208 86 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 86 E C 0.454 177.042 176.600 -0.020 0.000 0.988 86 E CA 0.004 56.395 56.400 -0.016 0.000 0.828 86 E CB 0.193 29.891 29.700 -0.003 0.000 0.763 86 E HN 0.402 nan 8.360 nan 0.000 0.478 87 N N 0.043 118.715 118.700 -0.047 0.000 2.395 87 N HA -0.051 4.689 4.740 -0.000 0.000 0.246 87 N C 0.405 175.914 175.510 -0.002 0.000 1.246 87 N CA 0.467 53.500 53.050 -0.029 0.000 0.879 87 N CB 0.891 39.337 38.487 -0.069 0.000 1.098 87 N HN 0.077 nan 8.380 nan 0.000 0.444 88 A N 1.241 124.088 122.820 0.046 0.000 2.016 88 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 88 A C 0.348 178.028 177.584 0.160 0.000 1.162 88 A CA 0.884 52.974 52.037 0.088 0.000 0.662 88 A CB -0.130 18.923 19.000 0.088 0.000 0.812 88 A HN 0.588 nan 8.150 nan 0.000 0.450 89 F N -0.176 119.749 119.950 -0.041 0.000 2.581 89 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 89 F C -1.547 174.217 175.800 -0.059 0.000 1.113 89 F CA -1.208 56.759 58.000 -0.056 0.000 0.935 89 F CB 1.454 40.407 39.000 -0.078 0.000 1.232 89 F HN -0.072 nan 8.300 nan 0.000 0.445 90 N N 3.384 121.617 118.700 -0.778 0.000 2.314 90 N HA 0.200 4.940 4.740 -0.000 0.000 0.294 90 N C -0.046 174.917 175.510 -0.910 0.000 1.029 90 N CA -0.340 52.372 53.050 -0.563 0.000 0.845 90 N CB 2.192 40.430 38.487 -0.415 0.000 1.321 90 N HN 0.622 nan 8.380 nan 0.000 0.481 91 S N 0.910 116.382 115.700 -0.379 0.000 2.453 91 S HA 0.039 4.508 4.470 -0.000 0.000 0.231 91 S C 0.291 174.953 174.600 0.103 0.000 1.005 91 S CA 0.644 58.682 58.200 -0.270 0.000 0.949 91 S CB -0.055 62.921 63.200 -0.374 0.000 0.774 91 S HN 0.506 nan 8.310 nan 0.000 0.510 92 F N 0.750 120.874 119.950 0.289 0.000 2.450 92 F HA 0.658 5.185 4.527 -0.000 0.000 0.332 92 F C 0.334 176.281 175.800 0.244 0.000 1.093 92 F CA -0.373 57.872 58.000 0.408 0.000 1.003 92 F CB 1.308 40.569 39.000 0.436 0.000 1.151 92 F HN 0.006 nan 8.300 nan 0.000 0.474 93 G N 4.763 113.154 108.800 -0.681 0.000 2.684 93 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 93 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 93 G C -1.912 172.519 174.900 -0.783 0.000 1.425 93 G CA -1.117 43.675 45.100 -0.512 0.000 0.822 93 G HN 0.638 nan 8.290 nan 0.000 0.482 94 R N -0.567 119.654 120.500 -0.465 0.000 2.744 94 R HA 0.823 5.163 4.340 -0.000 0.000 0.279 94 R C -1.098 174.752 176.300 -0.751 0.000 0.977 94 R CA -0.740 55.090 56.100 -0.451 0.000 0.906 94 R CB 2.390 32.709 30.300 0.032 0.000 1.197 94 R HN 0.610 nan 8.270 nan 0.000 0.463 95 T N -0.464 113.663 114.554 -0.711 0.000 2.731 95 T HA 0.833 5.183 4.350 -0.000 0.000 0.300 95 T C -1.818 172.756 174.700 -0.211 0.000 1.283 95 T CA -0.267 61.380 62.100 -0.754 0.000 1.005 95 T CB 1.977 70.530 68.868 -0.525 0.000 1.420 95 T HN 0.772 nan 8.240 nan 0.000 0.503 96 A N 0.770 123.624 122.820 0.056 0.000 2.586 96 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 96 A C -0.615 177.115 177.584 0.243 0.000 1.062 96 A CA -0.248 51.931 52.037 0.235 0.000 0.666 96 A CB 0.973 20.180 19.000 0.345 0.000 1.281 96 A HN 1.257 nan 8.150 nan 0.000 0.421 97 T N -0.934 113.762 114.554 0.237 0.000 2.856 97 T HA 0.840 5.190 4.350 -0.000 0.000 0.283 97 T C -0.015 174.774 174.700 0.148 0.000 1.008 97 T CA 0.232 62.441 62.100 0.181 0.000 0.997 97 T CB 1.416 70.374 68.868 0.149 0.000 0.992 97 T HN 2.105 nan 8.240 nan 0.000 0.454 98 T N -0.370 114.232 114.554 0.079 0.000 2.716 98 T HA 0.553 4.903 4.350 -0.000 0.000 0.286 98 T C 0.258 174.950 174.700 -0.013 0.000 1.052 98 T CA -0.916 61.233 62.100 0.082 0.000 1.024 98 T CB 0.667 69.613 68.868 0.129 0.000 1.349 98 T HN 0.299 nan 8.240 nan 0.000 0.525 99 F N 0.846 120.864 119.950 0.113 0.000 2.293 99 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 99 F C 2.162 178.001 175.800 0.064 0.000 1.086 99 F CA 1.144 59.190 58.000 0.077 0.000 1.375 99 F CB -0.246 38.796 39.000 0.069 0.000 1.045 99 F HN 0.530 nan 8.300 nan 0.000 0.516 100 D N -0.274 120.255 120.400 0.216 0.000 2.162 100 D HA 0.113 4.753 4.640 -0.000 0.000 0.205 100 D C 0.748 177.109 176.300 0.101 0.000 0.964 100 D CA 1.029 55.114 54.000 0.142 0.000 0.847 100 D CB -0.083 40.790 40.800 0.122 0.000 0.988 100 D HN 0.093 nan 8.370 nan 0.000 0.480 101 A N -0.065 122.810 122.820 0.091 0.000 2.363 101 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 101 A C 1.024 178.637 177.584 0.048 0.000 1.237 101 A CA -0.313 51.766 52.037 0.070 0.000 0.773 101 A CB 1.432 20.489 19.000 0.094 0.000 1.153 101 A HN 0.087 nan 8.150 nan 0.000 0.473 102 G N 0.914 109.722 108.800 0.013 0.000 2.744 102 G HA2 0.132 4.092 3.960 -0.000 0.000 0.211 102 G HA3 0.132 4.092 3.960 -0.000 0.000 0.211 102 G C 0.429 175.310 174.900 -0.031 0.000 1.143 102 G CA 0.508 45.590 45.100 -0.029 0.000 0.788 102 G HN 0.666 nan 8.290 nan 0.000 0.534 103 E N 0.444 120.632 120.200 -0.019 0.000 2.187 103 E HA 0.389 4.739 4.350 -0.000 0.000 0.268 103 E C -0.189 176.408 176.600 -0.006 0.000 0.896 103 E CA -1.269 55.076 56.400 -0.091 0.000 0.766 103 E CB 1.171 30.789 29.700 -0.136 0.000 1.142 103 E HN 0.339 nan 8.360 nan 0.000 0.408 104 W N 2.736 124.025 121.300 -0.018 0.000 2.415 104 W HA 0.617 5.277 4.660 0.000 0.000 0.355 104 W C -0.695 175.791 176.519 -0.055 0.000 1.161 104 W CA -0.778 56.547 57.345 -0.033 0.000 1.315 104 W CB 0.648 30.080 29.460 -0.046 0.000 1.261 104 W HN 0.517 nan 8.180 nan 0.000 0.636 105 T N -0.111 114.599 114.554 0.259 0.000 2.916 105 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 105 T C -1.833 172.899 174.700 0.053 0.000 1.119 105 T CA -0.765 61.367 62.100 0.053 0.000 1.008 105 T CB 2.144 70.961 68.868 -0.085 0.000 1.129 105 T HN 0.452 nan 8.240 nan 0.000 0.480 106 L N 1.850 123.042 121.223 -0.052 0.000 2.445 106 L HA 0.565 4.905 4.340 -0.000 0.000 0.262 106 L C -1.266 175.433 176.870 -0.284 0.000 0.974 106 L CA -0.506 54.264 54.840 -0.116 0.000 0.822 106 L CB 2.233 44.349 42.059 0.096 0.000 1.339 106 L HN 0.862 nan 8.230 nan 0.000 0.409 107 H N 2.626 121.724 119.070 0.047 0.000 2.638 107 H HA 0.625 5.181 4.556 -0.000 0.000 0.317 107 H C -0.533 174.836 175.328 0.068 0.000 1.006 107 H CA -0.207 55.884 56.048 0.072 0.000 1.222 107 H CB 1.920 31.725 29.762 0.072 0.000 1.419 107 H HN 0.636 nan 8.280 nan 0.000 0.489 108 T N 1.498 116.150 114.554 0.163 0.000 2.627 108 T HA 0.455 4.805 4.350 -0.000 0.000 0.294 108 T C -1.136 173.578 174.700 0.023 0.000 1.230 108 T CA -0.291 61.894 62.100 0.140 0.000 1.084 108 T CB 0.971 69.924 68.868 0.142 0.000 1.693 108 T HN 0.360 nan 8.240 nan 0.000 0.465 109 V N 0.272 120.175 119.914 -0.017 0.000 2.914 109 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 109 V C -0.330 175.662 176.094 -0.170 0.000 1.084 109 V CA -1.097 61.080 62.300 -0.205 0.000 0.963 109 V CB 1.547 33.114 31.823 -0.427 0.000 1.025 109 V HN 0.978 nan 8.190 nan 0.000 0.432 110 K N 4.141 124.403 120.400 -0.231 0.000 2.416 110 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 110 K C -2.273 174.118 176.600 -0.349 0.000 1.037 110 K CA -1.349 54.717 56.287 -0.369 0.000 0.995 110 K CB 0.718 32.933 32.500 -0.475 0.000 0.938 110 K HN 0.701 nan 8.250 nan 0.000 0.475 111 P HA 0.079 nan 4.420 nan 0.000 0.274 111 P C -0.162 176.948 177.300 -0.318 0.000 1.231 111 P CA -0.392 62.508 63.100 -0.333 0.000 0.790 111 P CB 0.990 32.497 31.700 -0.322 0.000 0.951 112 G N 0.778 109.384 108.800 -0.324 0.000 2.621 112 G HA2 0.362 4.322 3.960 -0.000 0.000 0.271 112 G HA3 0.362 4.322 3.960 -0.000 0.000 0.271 112 G C -0.539 174.228 174.900 -0.221 0.000 1.236 112 G CA -0.558 44.393 45.100 -0.248 0.000 0.958 112 G HN 0.361 nan 8.290 nan 0.000 0.512 113 V N 0.208 120.036 119.914 -0.143 0.000 2.498 113 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 113 V C 0.604 176.658 176.094 -0.066 0.000 1.048 113 V CA -0.358 61.896 62.300 -0.076 0.000 0.967 113 V CB 0.877 32.678 31.823 -0.036 0.000 0.988 113 V HN 0.726 nan 8.190 nan 0.000 0.473 114 V N 2.565 122.470 119.914 -0.015 0.000 2.864 114 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 114 V C -0.435 175.701 176.094 0.071 0.000 1.073 114 V CA -0.973 61.346 62.300 0.031 0.000 0.956 114 V CB 2.273 34.146 31.823 0.084 0.000 1.023 114 V HN 0.711 nan 8.190 nan 0.000 0.435 115 N N 2.756 121.492 118.700 0.061 0.000 2.489 115 N HA 0.416 5.156 4.740 -0.000 0.000 0.284 115 N C -0.342 175.198 175.510 0.050 0.000 1.158 115 N CA -0.412 52.667 53.050 0.048 0.000 0.965 115 N CB 1.117 39.622 38.487 0.030 0.000 1.195 115 N HN 1.046 nan 8.380 nan 0.000 0.506 116 N N -0.564 118.153 118.700 0.028 0.000 2.379 116 N HA 0.208 4.948 4.740 -0.000 0.000 0.260 116 N C 0.713 176.226 175.510 0.004 0.000 1.254 116 N CA -0.306 52.748 53.050 0.006 0.000 0.958 116 N CB 0.053 38.532 38.487 -0.013 0.000 1.208 116 N HN 0.436 nan 8.380 nan 0.000 0.532 117 A N -0.168 122.648 122.820 -0.008 0.000 1.986 117 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 117 A C 1.949 179.533 177.584 -0.001 0.000 1.171 117 A CA 2.130 54.164 52.037 -0.005 0.000 0.640 117 A CB -1.356 17.637 19.000 -0.012 0.000 0.811 117 A HN 0.910 nan 8.150 nan 0.000 0.451 118 A N -2.060 120.759 122.820 -0.002 0.000 2.238 118 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 118 A C 1.747 179.333 177.584 0.003 0.000 1.177 118 A CA 1.136 53.173 52.037 -0.000 0.000 0.804 118 A CB -0.893 18.106 19.000 -0.002 0.000 0.823 118 A HN 1.901 nan 8.150 nan 0.000 0.482 119 G N -1.599 107.204 108.800 0.006 0.000 2.157 119 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 119 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 119 G C 0.118 175.024 174.900 0.009 0.000 0.979 119 G CA 0.124 45.229 45.100 0.009 0.000 0.650 119 G HN 0.836 nan 8.290 nan 0.000 0.529 120 V N 1.353 121.272 119.914 0.009 0.000 2.509 120 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 120 V C -1.677 174.428 176.094 0.019 0.000 1.047 120 V CA -1.803 60.503 62.300 0.010 0.000 0.952 120 V CB 1.605 33.431 31.823 0.005 0.000 0.988 120 V HN 0.098 nan 8.190 nan 0.000 0.469 121 P HA 0.288 nan 4.420 nan 0.000 0.276 121 P C -0.525 176.809 177.300 0.057 0.000 1.230 121 P CA -0.045 63.078 63.100 0.037 0.000 0.776 121 P CB 0.467 32.184 31.700 0.028 0.000 0.888 122 M N 1.959 121.615 119.600 0.093 0.000 2.363 122 M HA 0.520 5.000 4.480 -0.000 0.000 0.343 122 M C 0.442 176.873 176.300 0.219 0.000 1.165 122 M CA -0.846 54.543 55.300 0.148 0.000 1.046 122 M CB 1.775 34.477 32.600 0.170 0.000 1.648 122 M HN 0.314 nan 8.290 nan 0.000 0.452 123 A N 3.601 126.601 122.820 0.300 0.000 2.425 123 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 123 A C -2.403 175.403 177.584 0.370 0.000 1.077 123 A CA -1.125 51.108 52.037 0.325 0.000 0.781 123 A CB -0.803 18.418 19.000 0.369 0.000 1.020 123 A HN 0.433 nan 8.150 nan 0.000 0.494 124 P HA 0.100 nan 4.420 nan 0.000 0.261 124 P C -0.509 176.860 177.300 0.114 0.000 1.173 124 P CA 1.068 64.214 63.100 0.076 0.000 0.760 124 P CB 0.156 31.865 31.700 0.015 0.000 0.783 125 H N 1.582 120.573 119.070 -0.131 0.000 3.014 125 H HA 0.540 5.096 4.556 -0.000 0.000 0.337 125 H C -1.459 173.722 175.328 -0.246 0.000 1.320 125 H CA -1.034 54.759 56.048 -0.426 0.000 1.128 125 H CB 0.836 30.038 29.762 -0.934 0.000 1.862 125 H HN 0.165 nan 8.280 nan 0.000 0.536 126 I N 2.182 122.611 120.570 -0.234 0.000 2.436 126 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 126 I C -0.481 175.632 176.117 -0.007 0.000 1.010 126 I CA -0.866 60.356 61.300 -0.130 0.000 1.098 126 I CB 1.751 39.656 38.000 -0.159 0.000 1.266 126 I HN 0.391 nan 8.210 nan 0.000 0.434 127 N N 7.626 126.411 118.700 0.142 0.000 2.444 127 N HA 0.502 5.242 4.740 -0.000 0.000 0.271 127 N C -0.688 174.941 175.510 0.199 0.000 1.069 127 N CA -0.089 53.100 53.050 0.232 0.000 0.965 127 N CB 2.058 40.755 38.487 0.349 0.000 1.092 127 N HN 0.442 nan 8.380 nan 0.000 0.476 128 I N 0.660 121.349 120.570 0.199 0.000 2.569 128 I HA 0.246 4.416 4.170 -0.000 0.000 0.296 128 I C -0.037 176.211 176.117 0.219 0.000 1.028 128 I CA -0.618 60.764 61.300 0.137 0.000 1.082 128 I CB 1.918 39.963 38.000 0.075 0.000 1.264 128 I HN 0.212 nan 8.210 nan 0.000 0.429 129 S N 5.510 121.280 115.700 0.117 0.000 2.605 129 S HA 0.550 5.019 4.470 -0.000 0.000 0.308 129 S C -0.869 173.627 174.600 -0.174 0.000 1.113 129 S CA -0.435 57.778 58.200 0.022 0.000 1.049 129 S CB 1.576 64.853 63.200 0.129 0.000 1.001 129 S HN 0.390 nan 8.310 nan 0.000 0.480 130 L N 4.574 125.612 121.223 -0.308 0.000 2.307 130 L HA 0.795 5.135 4.340 -0.000 0.000 0.284 130 L C -1.758 174.871 176.870 -0.400 0.000 1.023 130 L CA -0.085 54.608 54.840 -0.245 0.000 0.810 130 L CB 0.367 42.353 42.059 -0.121 0.000 1.231 130 L HN 0.526 nan 8.230 nan 0.000 0.423 131 F N 4.114 124.096 119.950 0.053 0.000 2.576 131 F HA 0.938 5.464 4.527 -0.001 0.000 0.313 131 F C 0.201 176.049 175.800 0.080 0.000 1.078 131 F CA -0.091 57.968 58.000 0.098 0.000 0.921 131 F CB 2.055 41.188 39.000 0.221 0.000 1.232 131 F HN 0.757 nan 8.300 nan 0.000 0.459 132 A N 1.484 124.429 122.820 0.208 0.000 2.452 132 A HA 0.585 4.905 4.320 -0.000 0.000 0.294 132 A C -1.223 176.377 177.584 0.027 0.000 1.010 132 A CA -1.234 50.855 52.037 0.087 0.000 0.613 132 A CB 1.082 20.110 19.000 0.046 0.000 1.363 132 A HN 0.898 nan 8.150 nan 0.000 0.463 133 R N 0.256 120.741 120.500 -0.024 0.000 2.623 133 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 133 R C 0.939 177.226 176.300 -0.023 0.000 1.043 133 R CA 0.939 57.016 56.100 -0.039 0.000 1.083 133 R CB 0.272 30.527 30.300 -0.076 0.000 0.974 133 R HN 2.592 nan 8.270 nan 0.000 0.436 134 G N 2.545 111.333 108.800 -0.020 0.000 2.253 134 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 134 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 134 G C 0.122 175.003 174.900 -0.031 0.000 0.998 134 G CA 0.206 45.293 45.100 -0.021 0.000 0.621 134 G HN 0.589 nan 8.290 nan 0.000 0.524 135 I N 1.976 122.528 120.570 -0.030 0.000 2.330 135 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 135 I C 0.947 177.046 176.117 -0.030 0.000 1.025 135 I CA -0.960 60.306 61.300 -0.057 0.000 1.197 135 I CB 1.262 39.214 38.000 -0.080 0.000 1.358 135 I HN -0.048 nan 8.210 nan 0.000 0.467 136 N N 5.290 123.964 118.700 -0.043 0.000 2.216 136 N HA 0.050 4.790 4.740 -0.000 0.000 0.183 136 N C 0.289 175.792 175.510 -0.011 0.000 1.017 136 N CA 1.252 54.289 53.050 -0.021 0.000 0.861 136 N CB 0.605 39.074 38.487 -0.030 0.000 0.986 136 N HN 0.513 nan 8.380 nan 0.000 0.428 137 I N 1.659 122.188 120.570 -0.068 0.000 2.533 137 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 137 I C -0.177 175.801 176.117 -0.231 0.000 1.056 137 I CA -0.930 60.309 61.300 -0.102 0.000 1.057 137 I CB 1.407 39.314 38.000 -0.155 0.000 1.240 137 I HN 0.146 nan 8.210 nan 0.000 0.423 138 H N 6.721 125.600 119.070 -0.319 0.000 2.929 138 H HA 0.177 4.733 4.556 -0.000 0.000 0.358 138 H C -1.322 173.606 175.328 -0.667 0.000 1.111 138 H CA -0.202 55.462 56.048 -0.641 0.000 1.409 138 H CB 0.449 29.483 29.762 -1.214 0.000 1.373 138 H HN 0.474 nan 8.280 nan 0.000 0.610 139 L N 3.203 124.048 121.223 -0.631 0.000 2.295 139 L HA 0.206 4.546 4.340 -0.000 0.000 0.285 139 L C 0.237 176.899 176.870 -0.348 0.000 1.035 139 L CA -0.632 53.841 54.840 -0.611 0.000 0.806 139 L CB 0.934 42.440 42.059 -0.923 0.000 1.214 139 L HN 0.558 nan 8.230 nan 0.000 0.426 140 H N 1.548 120.629 119.070 0.018 0.000 2.467 140 H HA 0.474 5.030 4.556 -0.000 0.000 0.326 140 H C -0.259 175.333 175.328 0.441 0.000 1.094 140 H CA -0.104 56.097 56.048 0.254 0.000 1.253 140 H CB 2.144 32.081 29.762 0.291 0.000 1.439 140 H HN 0.514 nan 8.280 nan 0.000 0.479 141 T N 2.301 117.193 114.554 0.563 0.000 2.778 141 T HA 0.568 4.918 4.350 -0.000 0.000 0.293 141 T C -0.821 174.158 174.700 0.465 0.000 1.144 141 T CA -0.768 61.593 62.100 0.436 0.000 1.010 141 T CB 1.779 70.820 68.868 0.290 0.000 1.325 141 T HN 0.603 nan 8.240 nan 0.000 0.515 142 R N 0.938 121.680 120.500 0.404 0.000 2.686 142 R HA 0.605 4.944 4.340 -0.000 0.000 0.283 142 R C -1.343 174.874 176.300 -0.138 0.000 0.978 142 R CA -0.824 55.375 56.100 0.165 0.000 0.897 142 R CB 2.090 32.501 30.300 0.186 0.000 1.192 142 R HN 0.504 nan 8.270 nan 0.000 0.457 143 L N 3.360 124.302 121.223 -0.468 0.000 2.280 143 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 143 L C -1.430 174.962 176.870 -0.795 0.000 1.023 143 L CA -0.551 53.751 54.840 -0.897 0.000 0.819 143 L CB 0.526 41.922 42.059 -1.105 0.000 1.212 143 L HN 0.578 nan 8.230 nan 0.000 0.420 144 Y N 3.600 123.571 120.300 -0.548 0.000 2.568 144 Y HA 0.543 5.093 4.550 -0.000 0.000 0.327 144 Y C -0.523 174.997 175.900 -0.633 0.000 1.163 144 Y CA -0.357 57.499 58.100 -0.407 0.000 1.219 144 Y CB 1.597 40.000 38.460 -0.096 0.000 1.308 144 Y HN 0.353 nan 8.280 nan 0.000 0.503 145 F N 0.674 120.650 119.950 0.045 0.000 2.469 145 F HA 0.220 4.747 4.527 -0.000 0.000 0.332 145 F C 1.003 176.850 175.800 0.079 0.000 1.103 145 F CA -1.196 56.760 58.000 -0.072 0.000 0.979 145 F CB 1.049 39.870 39.000 -0.300 0.000 1.137 145 F HN 0.558 nan 8.300 nan 0.000 0.463 146 D N 0.374 120.961 120.400 0.312 0.000 2.219 146 D HA -0.192 4.448 4.640 -0.000 0.000 0.205 146 D C 1.001 177.432 176.300 0.219 0.000 0.970 146 D CA 1.163 55.302 54.000 0.233 0.000 0.851 146 D CB -0.533 40.388 40.800 0.202 0.000 0.943 146 D HN 0.600 nan 8.370 nan 0.000 0.488 147 D N 0.183 120.753 120.400 0.283 0.000 2.324 147 D HA -0.096 4.544 4.640 -0.000 0.000 0.235 147 D C 0.350 176.732 176.300 0.136 0.000 1.095 147 D CA 0.169 54.286 54.000 0.195 0.000 0.871 147 D CB -0.265 40.663 40.800 0.213 0.000 0.906 147 D HN 0.209 nan 8.370 nan 0.000 0.522 148 E N -0.118 120.172 120.200 0.151 0.000 2.995 148 E HA 0.292 4.642 4.350 -0.000 0.000 0.203 148 E C 1.213 177.870 176.600 0.096 0.000 0.980 148 E CA -0.155 56.314 56.400 0.115 0.000 1.172 148 E CB 0.964 30.750 29.700 0.144 0.000 1.088 148 E HN 0.285 nan 8.360 nan 0.000 0.463 149 A N 1.069 123.937 122.820 0.079 0.000 1.971 149 A HA -0.324 3.995 4.320 -0.000 0.000 0.222 149 A C 2.121 179.724 177.584 0.032 0.000 1.182 149 A CA 1.732 53.799 52.037 0.050 0.000 0.649 149 A CB -0.263 18.763 19.000 0.043 0.000 0.818 149 A HN 0.272 nan 8.150 nan 0.000 0.458 150 Q N -0.842 118.977 119.800 0.031 0.000 2.046 150 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 150 Q C 2.508 178.520 176.000 0.021 0.000 0.975 150 Q CA 1.255 57.070 55.803 0.020 0.000 0.836 150 Q CB -0.421 28.327 28.738 0.017 0.000 0.896 150 Q HN 0.661 nan 8.270 nan 0.000 0.428 151 A N 1.943 124.785 122.820 0.036 0.000 1.883 151 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 151 A C 1.822 179.431 177.584 0.041 0.000 1.186 151 A CA 1.775 53.841 52.037 0.048 0.000 0.624 151 A CB -0.657 18.386 19.000 0.073 0.000 0.822 151 A HN 0.291 nan 8.150 nan 0.000 0.444 152 N N 0.562 119.282 118.700 0.033 0.000 2.149 152 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 152 N C 1.762 177.226 175.510 -0.077 0.000 1.019 152 N CA 1.629 54.651 53.050 -0.048 0.000 0.857 152 N CB -0.620 37.838 38.487 -0.049 0.000 0.997 152 N HN 0.500 nan 8.380 nan 0.000 0.426 153 A N 0.839 123.638 122.820 -0.034 0.000 2.015 153 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 153 A C 1.734 179.301 177.584 -0.029 0.000 1.163 153 A CA 1.236 53.254 52.037 -0.032 0.000 0.646 153 A CB 0.004 18.996 19.000 -0.014 0.000 0.806 153 A HN 0.091 nan 8.150 nan 0.000 0.448 154 K N -1.011 119.378 120.400 -0.018 0.000 2.358 154 K HA 0.132 4.452 4.320 -0.000 0.000 0.197 154 K C 0.295 176.888 176.600 -0.012 0.000 1.025 154 K CA -0.156 56.124 56.287 -0.011 0.000 1.104 154 K CB -1.212 31.289 32.500 0.002 0.000 0.855 154 K HN 0.391 nan 8.250 nan 0.000 0.531 155 C N 5.021 124.306 119.300 -0.026 0.000 2.590 155 C HA 0.069 4.529 4.460 -0.000 0.000 0.411 155 C C -0.712 174.257 174.990 -0.034 0.000 1.420 155 C CA -1.382 57.625 59.018 -0.019 0.000 1.643 155 C CB 0.338 28.046 27.740 -0.054 0.000 2.528 155 C HN 0.301 nan 8.230 nan 0.000 0.606 156 P HA -0.070 nan 4.420 nan 0.000 0.223 156 P C 1.429 178.704 177.300 -0.043 0.000 1.151 156 P CA 1.287 64.371 63.100 -0.026 0.000 0.787 156 P CB 0.089 31.777 31.700 -0.020 0.000 0.788 157 V N -0.147 119.732 119.914 -0.058 0.000 2.379 157 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 157 V C 2.565 178.633 176.094 -0.042 0.000 1.035 157 V CA 1.036 63.282 62.300 -0.091 0.000 1.035 157 V CB -1.166 30.549 31.823 -0.181 0.000 0.673 157 V HN -0.008 nan 8.190 nan 0.000 0.457 158 L N 0.827 122.000 121.223 -0.082 0.000 2.079 158 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 158 L C 2.141 178.980 176.870 -0.052 0.000 1.081 158 L CA 1.774 56.542 54.840 -0.120 0.000 0.752 158 L CB -1.096 40.745 42.059 -0.364 0.000 0.896 158 L HN 0.357 nan 8.230 nan 0.000 0.433 159 N N -0.755 117.916 118.700 -0.049 0.000 2.453 159 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 159 N C 1.771 177.279 175.510 -0.002 0.000 1.041 159 N CA 0.837 53.871 53.050 -0.027 0.000 0.900 159 N CB 0.003 38.473 38.487 -0.028 0.000 0.961 159 N HN 0.403 nan 8.380 nan 0.000 0.443 160 L N 0.733 121.965 121.223 0.014 0.000 2.313 160 L HA 0.095 4.435 4.340 -0.000 0.000 0.214 160 L C 0.626 177.532 176.870 0.061 0.000 1.119 160 L CA 0.311 55.173 54.840 0.037 0.000 0.809 160 L CB -0.000 42.084 42.059 0.042 0.000 0.933 160 L HN 0.008 nan 8.230 nan 0.000 0.449 161 I N 0.451 121.061 120.570 0.068 0.000 2.406 161 I HA -0.040 4.130 4.170 -0.000 0.000 0.293 161 I C 1.293 177.424 176.117 0.025 0.000 1.101 161 I CA -0.018 61.318 61.300 0.061 0.000 1.334 161 I CB 0.738 38.775 38.000 0.061 0.000 1.421 161 I HN 0.181 nan 8.210 nan 0.000 0.513 162 E N 4.273 124.486 120.200 0.023 0.000 2.065 162 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 162 E C 0.299 176.900 176.600 0.002 0.000 1.016 162 E CA 1.175 57.581 56.400 0.011 0.000 0.818 162 E CB 0.045 29.751 29.700 0.011 0.000 0.749 162 E HN 0.586 nan 8.360 nan 0.000 0.453 163 Q N 0.367 120.166 119.800 -0.002 0.000 2.314 163 Q HA 0.100 4.440 4.340 -0.000 0.000 0.257 163 Q C -1.910 174.082 176.000 -0.014 0.000 0.975 163 Q CA -1.671 54.126 55.803 -0.009 0.000 0.933 163 Q CB 1.089 29.820 28.738 -0.012 0.000 1.195 163 Q HN 0.029 nan 8.270 nan 0.000 0.426 164 P HA -0.236 nan 4.420 nan 0.000 0.216 164 P C 0.835 178.122 177.300 -0.021 0.000 1.154 164 P CA 1.549 64.638 63.100 -0.019 0.000 0.865 164 P CB 0.436 32.127 31.700 -0.016 0.000 0.789 165 Q N -0.832 118.956 119.800 -0.020 0.000 2.181 165 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 165 Q C 2.182 178.164 176.000 -0.030 0.000 0.980 165 Q CA 1.420 57.210 55.803 -0.023 0.000 0.862 165 Q CB -0.598 28.126 28.738 -0.023 0.000 0.905 165 Q HN 0.313 nan 8.270 nan 0.000 0.429 166 R N 0.147 120.627 120.500 -0.033 0.000 2.115 166 R HA 0.050 4.389 4.340 -0.000 0.000 0.226 166 R C 2.136 178.409 176.300 -0.045 0.000 1.100 166 R CA 0.798 56.869 56.100 -0.047 0.000 0.980 166 R CB -0.093 30.176 30.300 -0.051 0.000 0.875 166 R HN 0.257 nan 8.270 nan 0.000 0.445 167 R N 0.990 121.471 120.500 -0.032 0.000 2.127 167 R HA -0.144 4.195 4.340 -0.000 0.000 0.238 167 R C 1.880 178.168 176.300 -0.020 0.000 1.134 167 R CA 1.338 57.418 56.100 -0.032 0.000 0.975 167 R CB -0.216 30.054 30.300 -0.050 0.000 0.865 167 R HN 0.362 nan 8.270 nan 0.000 0.447 168 E N 0.171 120.362 120.200 -0.015 0.000 2.160 168 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 168 E C 1.945 178.561 176.600 0.026 0.000 0.991 168 E CA 1.738 58.140 56.400 0.005 0.000 0.810 168 E CB -0.132 29.567 29.700 -0.003 0.000 0.742 168 E HN 0.472 nan 8.360 nan 0.000 0.466 169 T N -0.983 113.572 114.554 0.002 0.000 2.977 169 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 169 T C 1.574 176.342 174.700 0.113 0.000 1.105 169 T CA 0.666 62.763 62.100 -0.005 0.000 1.116 169 T CB -0.102 68.710 68.868 -0.092 0.000 0.878 169 T HN 0.104 nan 8.240 nan 0.000 0.509 170 L N -0.088 121.238 121.223 0.173 0.000 2.607 170 L HA 0.466 4.805 4.340 -0.000 0.000 0.228 170 L C 0.210 177.259 176.870 0.298 0.000 1.123 170 L CA -0.139 54.898 54.840 0.329 0.000 0.890 170 L CB -0.009 42.208 42.059 0.264 0.000 1.103 170 L HN 0.274 nan 8.230 nan 0.000 0.468 171 I N 0.635 121.342 120.570 0.228 0.000 2.321 171 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 171 I C 0.559 176.798 176.117 0.204 0.000 0.998 171 I CA -0.302 61.092 61.300 0.157 0.000 1.227 171 I CB 1.550 39.617 38.000 0.111 0.000 1.368 171 I HN -0.075 nan 8.210 nan 0.000 0.466 172 A N 5.025 127.917 122.820 0.121 0.000 2.363 172 A HA 0.656 4.976 4.320 -0.000 0.000 0.270 172 A C 0.311 178.072 177.584 0.296 0.000 1.121 172 A CA -0.547 51.621 52.037 0.219 0.000 0.800 172 A CB 0.307 19.325 19.000 0.030 0.000 1.052 172 A HN 0.726 nan 8.150 nan 0.000 0.493 173 K N 2.643 123.208 120.400 0.274 0.000 2.262 173 K HA 0.408 4.728 4.320 -0.000 0.000 0.282 173 K C 0.239 176.960 176.600 0.202 0.000 1.066 173 K CA -0.452 55.966 56.287 0.219 0.000 0.901 173 K CB 0.243 32.815 32.500 0.120 0.000 1.089 173 K HN 0.917 nan 8.250 nan 0.000 0.476 174 R N 1.551 122.152 120.500 0.169 0.000 2.522 174 R HA 0.276 4.616 4.340 -0.000 0.000 0.284 174 R C 0.257 176.463 176.300 -0.156 0.000 1.032 174 R CA 0.761 56.737 56.100 -0.207 0.000 1.049 174 R CB -0.379 29.807 30.300 -0.191 0.000 0.956 174 R HN 0.986 nan 8.270 nan 0.000 0.422 175 C N 0.965 120.127 119.300 -0.230 0.000 3.274 175 C HA 0.767 5.227 4.460 -0.000 0.000 0.371 175 C C -1.026 173.879 174.990 -0.143 0.000 2.432 175 C CA -0.941 58.000 59.018 -0.129 0.000 1.291 175 C CB 1.375 29.072 27.740 -0.071 0.000 2.851 175 C HN 0.839 nan 8.230 nan 0.000 0.456 176 E N -0.579 119.569 120.200 -0.087 0.000 2.304 176 E HA 0.710 5.060 4.350 -0.000 0.000 0.277 176 E C -1.893 174.682 176.600 -0.040 0.000 0.898 176 E CA -0.286 56.074 56.400 -0.066 0.000 0.764 176 E CB 2.122 31.790 29.700 -0.053 0.000 1.216 176 E HN 0.724 nan 8.360 nan 0.000 0.419 177 V N 4.536 124.434 119.914 -0.026 0.000 2.483 177 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 177 V C -0.734 175.363 176.094 0.004 0.000 1.027 177 V CA -0.765 61.529 62.300 -0.010 0.000 0.855 177 V CB 1.866 33.683 31.823 -0.010 0.000 0.995 177 V HN 0.926 nan 8.190 nan 0.000 0.424 178 D N 4.202 124.605 120.400 0.005 0.000 2.704 178 D HA -0.195 4.445 4.640 -0.000 0.000 0.232 178 D C 1.322 177.626 176.300 0.006 0.000 1.183 178 D CA 1.463 55.468 54.000 0.009 0.000 0.647 178 D CB -0.786 40.026 40.800 0.020 0.000 1.013 178 D HN 1.427 nan 8.370 nan 0.000 0.415 179 G N 0.074 108.872 108.800 -0.002 0.000 2.321 179 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.287 179 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.287 179 G C 0.287 175.185 174.900 -0.004 0.000 1.018 179 G CA 1.207 46.303 45.100 -0.007 0.000 0.855 179 G HN 0.651 nan 8.290 nan 0.000 0.507 180 K N 0.117 120.516 120.400 -0.001 0.000 2.156 180 K HA 0.646 4.965 4.320 -0.000 0.000 0.254 180 K C 0.431 177.022 176.600 -0.016 0.000 0.950 180 K CA -0.440 55.853 56.287 0.010 0.000 0.849 180 K CB 0.999 33.523 32.500 0.040 0.000 1.100 180 K HN -0.026 nan 8.250 nan 0.000 0.434 181 T N 2.481 117.026 114.554 -0.015 0.000 2.799 181 T HA 0.474 4.824 4.350 -0.000 0.000 0.296 181 T C -0.503 174.148 174.700 -0.081 0.000 0.947 181 T CA -0.126 61.925 62.100 -0.083 0.000 1.141 181 T CB 0.725 69.554 68.868 -0.065 0.000 0.891 181 T HN 0.636 nan 8.240 nan 0.000 0.533 182 A N 3.451 126.162 122.820 -0.182 0.000 2.423 182 A HA 0.842 5.162 4.320 -0.000 0.000 0.304 182 A C -1.714 175.709 177.584 -0.269 0.000 1.104 182 A CA -0.857 51.118 52.037 -0.104 0.000 0.757 182 A CB 1.325 20.293 19.000 -0.054 0.000 1.313 182 A HN 0.772 nan 8.150 nan 0.000 0.423 183 Y N -0.238 120.102 120.300 0.067 0.000 2.421 183 Y HA 0.592 5.142 4.550 -0.000 0.000 0.339 183 Y C 0.156 176.078 175.900 0.037 0.000 0.996 183 Y CA -0.482 57.675 58.100 0.094 0.000 1.046 183 Y CB 2.063 40.633 38.460 0.184 0.000 1.226 183 Y HN 0.784 nan 8.280 nan 0.000 0.445 184 R N 3.229 123.838 120.500 0.182 0.000 2.294 184 R HA 0.516 4.856 4.340 -0.000 0.000 0.319 184 R C -1.977 174.440 176.300 0.195 0.000 0.984 184 R CA -0.518 55.630 56.100 0.079 0.000 0.861 184 R CB 0.633 30.945 30.300 0.021 0.000 1.104 184 R HN 0.649 nan 8.270 nan 0.000 0.451 185 F N 4.898 124.834 119.950 -0.023 0.000 2.532 185 F HA 0.344 4.871 4.527 -0.000 0.000 0.365 185 F C -1.140 174.732 175.800 0.120 0.000 1.112 185 F CA -1.059 56.987 58.000 0.077 0.000 1.082 185 F CB 0.881 39.985 39.000 0.175 0.000 1.319 185 F HN 0.504 nan 8.300 nan 0.000 0.457 186 D N 6.212 126.457 120.400 -0.258 0.000 2.256 186 D HA 0.390 5.030 4.640 -0.000 0.000 0.250 186 D C -0.009 176.045 176.300 -0.409 0.000 1.093 186 D CA 0.206 54.099 54.000 -0.179 0.000 0.882 186 D CB 2.219 43.026 40.800 0.012 0.000 1.185 186 D HN 0.404 nan 8.370 nan 0.000 0.437 187 I N 2.197 122.674 120.570 -0.156 0.000 2.404 187 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 187 I C 0.239 176.407 176.117 0.085 0.000 0.992 187 I CA -0.710 60.518 61.300 -0.120 0.000 1.149 187 I CB 1.314 39.326 38.000 0.019 0.000 1.315 187 I HN -0.022 nan 8.210 nan 0.000 0.446 188 R N 6.569 127.099 120.500 0.050 0.000 2.371 188 R HA 0.441 4.781 4.340 -0.000 0.000 0.312 188 R C 0.535 176.929 176.300 0.156 0.000 0.980 188 R CA -0.543 55.622 56.100 0.108 0.000 0.867 188 R CB 1.642 31.945 30.300 0.004 0.000 1.163 188 R HN 0.663 nan 8.270 nan 0.000 0.492 189 I N 0.697 121.392 120.570 0.208 0.000 2.226 189 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 189 I C 1.061 177.298 176.117 0.199 0.000 1.100 189 I CA 1.545 62.993 61.300 0.246 0.000 1.374 189 I CB 0.065 38.119 38.000 0.090 0.000 1.057 189 I HN 0.510 nan 8.210 nan 0.000 0.413 190 Q N -0.460 119.405 119.800 0.110 0.000 2.416 190 Q HA 0.488 4.828 4.340 -0.000 0.000 0.281 190 Q C -0.363 175.654 176.000 0.028 0.000 1.067 190 Q CA 0.035 55.877 55.803 0.065 0.000 0.809 190 Q CB 2.355 31.117 28.738 0.041 0.000 1.418 190 Q HN 0.302 nan 8.270 nan 0.000 0.411 191 G N 1.895 110.700 108.800 0.009 0.000 2.545 191 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 191 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 191 G C -0.888 173.993 174.900 -0.031 0.000 1.314 191 G CA -0.191 44.900 45.100 -0.015 0.000 0.906 191 G HN 0.702 nan 8.290 nan 0.000 0.563 192 E N 1.304 121.476 120.200 -0.046 0.000 2.415 192 E HA 0.383 4.732 4.350 -0.000 0.000 0.260 192 E C 1.355 177.912 176.600 -0.071 0.000 1.016 192 E CA 1.273 57.639 56.400 -0.057 0.000 0.924 192 E CB -0.322 29.338 29.700 -0.067 0.000 0.961 192 E HN 2.326 nan 8.360 nan 0.000 0.459 193 G N 3.944 112.703 108.800 -0.068 0.000 2.147 193 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.244 193 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.244 193 G C 0.103 174.949 174.900 -0.090 0.000 1.005 193 G CA 0.454 45.505 45.100 -0.082 0.000 0.713 193 G HN 0.672 nan 8.290 nan 0.000 0.515 194 E N 1.046 121.202 120.200 -0.074 0.000 2.480 194 E HA 0.276 4.626 4.350 -0.000 0.000 0.258 194 E C 0.759 177.255 176.600 -0.174 0.000 0.984 194 E CA 0.372 56.729 56.400 -0.072 0.000 0.930 194 E CB 0.242 29.927 29.700 -0.024 0.000 0.936 194 E HN 0.260 nan 8.360 nan 0.000 0.466 195 T N 3.080 117.459 114.554 -0.291 0.000 2.926 195 T HA 0.082 4.432 4.350 -0.000 0.000 0.307 195 T C -0.066 174.133 174.700 -0.834 0.000 1.059 195 T CA -0.673 61.106 62.100 -0.535 0.000 1.122 195 T CB 0.949 69.428 68.868 -0.648 0.000 0.972 195 T HN 0.271 nan 8.240 nan 0.000 0.545 196 V N 3.593 123.115 119.914 -0.654 0.000 2.555 196 V HA 0.310 4.430 4.120 -0.000 0.000 0.286 196 V C -0.408 175.088 176.094 -0.995 0.000 1.044 196 V CA -0.019 61.891 62.300 -0.651 0.000 1.026 196 V CB -0.276 31.276 31.823 -0.451 0.000 0.981 196 V HN 0.633 nan 8.190 nan 0.000 0.480 197 F N 4.188 123.895 119.950 -0.405 0.000 2.520 197 F HA 0.707 5.234 4.527 0.000 0.000 0.322 197 F C -0.255 175.343 175.800 -0.335 0.000 1.103 197 F CA -0.845 56.957 58.000 -0.331 0.000 0.926 197 F CB 1.397 40.307 39.000 -0.151 0.000 1.154 197 F HN 0.245 nan 8.300 nan 0.000 0.453 198 F N 0.621 120.757 119.950 0.309 0.000 2.457 198 F HA 0.528 5.055 4.527 -0.000 0.000 0.330 198 F C -0.156 175.738 175.800 0.156 0.000 1.069 198 F CA -1.019 57.126 58.000 0.241 0.000 1.009 198 F CB 1.051 40.256 39.000 0.341 0.000 1.276 198 F HN 0.284 nan 8.300 nan 0.000 0.492 199 D N 0.390 120.995 120.400 0.341 0.000 2.896 199 D HA 0.525 5.165 4.640 -0.000 0.000 0.241 199 D C -1.298 175.071 176.300 0.115 0.000 1.188 199 D CA -0.221 53.821 54.000 0.071 0.000 0.879 199 D CB 1.228 42.063 40.800 0.059 0.000 1.553 199 D HN 0.263 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.962 119.950 0.021 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 200 F CB 0.000 38.938 39.000 -0.104 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574