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 2hag_1_A DATA FIRST_RESID 5 DATA SEQUENCE NXPREQLGVC AEGNLHSVYL XFNANDNVES QLRPCIANVA QYIYELTDQY DATA SEQUENCE SDSAFNGFVA IGANYWDSLY PESRPEXLKP FPAXQEGNRE APAIEYDLFV DATA SEQUENCE HLRCDRYDIL HLVANEISQX FEDLVELVEE ERGFRFXDSR DLTGFVDGTE DATA SEQUENCE NPKGRHRQEV ALVGSEDPEF KGGSYIHVQK YAHNLSKWHR LPLKKQEDII DATA SEQUENCE GRTKQDNIEY ESEDKPLTSH IKRVNLKDEN GKSIEILRQS XPYGSLKEQG DATA SEQUENCE LXFISTCRTP DHFEKXLHSX VFGDGAGNHD HLXHFTSALT GSSFFAPSLD DATA SEQUENCE FLXQFDN 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.520 175.510 0.016 0.000 1.280 5 N CA 0.000 53.060 53.050 0.017 0.000 0.885 5 N CB 0.000 nan 38.487 nan 0.000 1.341 8 R N 1.585 122.110 120.500 0.043 0.000 2.254 8 R HA 0.341 4.683 4.340 0.002 0.000 0.318 8 R C 0.829 177.185 176.300 0.094 0.000 1.031 8 R CA -0.761 55.383 56.100 0.074 0.000 0.905 8 R CB 1.360 31.706 30.300 0.076 0.000 1.050 8 R HN 0.466 nan 8.270 nan 0.000 0.456 9 E N 4.224 124.478 120.200 0.089 0.000 2.413 9 E HA -0.077 4.275 4.350 0.002 0.000 0.263 9 E C -0.767 175.913 176.600 0.134 0.000 1.015 9 E CA 0.019 56.457 56.400 0.063 0.000 0.916 9 E CB 0.702 30.411 29.700 0.015 0.000 0.947 9 E HN 0.451 nan 8.360 nan 0.000 0.440 10 Q N 2.214 122.079 119.800 0.108 0.000 2.300 10 Q HA 0.125 4.466 4.340 0.002 0.000 0.280 10 Q C 0.091 176.159 176.000 0.113 0.000 1.033 10 Q CA -0.018 55.893 55.803 0.181 0.000 0.903 10 Q CB 0.559 29.397 28.738 0.167 0.000 1.195 10 Q HN 0.438 nan 8.270 nan 0.000 0.386 11 L N 0.594 121.880 121.223 0.104 0.000 2.476 11 L HA 0.140 4.481 4.340 0.002 0.000 0.264 11 L C 1.510 178.420 176.870 0.068 0.000 1.224 11 L CA 0.583 55.432 54.840 0.015 0.000 0.821 11 L CB -0.048 41.947 42.059 -0.105 0.000 1.101 11 L HN 1.032 nan 8.230 nan 0.000 0.488 12 G N 0.335 109.165 108.800 0.050 0.000 2.253 12 G HA2 -0.293 3.668 3.960 0.002 0.000 0.251 12 G HA3 -0.293 3.668 3.960 0.002 0.000 0.251 12 G C 0.747 175.786 174.900 0.232 0.000 0.998 12 G CA 0.407 45.583 45.100 0.126 0.000 0.621 12 G HN 0.413 nan 8.290 nan 0.000 0.524 13 V N 0.058 120.022 119.914 0.083 0.000 2.343 13 V HA -0.173 3.948 4.120 0.002 0.000 0.247 13 V C 2.468 178.514 176.094 -0.081 0.000 1.051 13 V CA 2.358 64.548 62.300 -0.183 0.000 1.036 13 V CB -0.302 31.315 31.823 -0.344 0.000 0.654 13 V HN 0.673 nan 8.190 nan 0.000 0.451 14 C N 0.117 119.393 119.300 -0.039 0.000 3.000 14 C HA 0.674 5.135 4.460 0.002 0.000 0.286 14 C C 1.294 176.287 174.990 0.005 0.000 1.343 14 C CA -0.894 58.111 59.018 -0.022 0.000 1.742 14 C CB -1.444 26.279 27.740 -0.028 0.000 2.200 14 C HN 0.478 nan 8.230 nan 0.000 0.621 15 A N 1.499 124.332 122.820 0.021 0.000 2.483 15 A HA 0.344 4.665 4.320 0.002 0.000 0.238 15 A C 0.446 178.045 177.584 0.024 0.000 1.070 15 A CA 0.451 52.498 52.037 0.017 0.000 0.770 15 A CB 0.353 19.360 19.000 0.011 0.000 1.008 15 A HN 0.515 nan 8.150 nan 0.000 0.497 16 E N 0.605 120.817 120.200 0.019 0.000 2.410 16 E HA 0.261 4.612 4.350 0.002 0.000 0.255 16 E C 0.888 177.503 176.600 0.025 0.000 1.194 16 E CA 0.578 56.992 56.400 0.025 0.000 0.955 16 E CB 0.210 29.924 29.700 0.022 0.000 0.988 16 E HN 0.784 nan 8.360 nan 0.000 0.461 17 G N 0.850 109.667 108.800 0.029 0.000 2.544 17 G HA2 0.186 4.147 3.960 0.002 0.000 0.242 17 G HA3 0.186 4.147 3.960 0.002 0.000 0.242 17 G C -0.196 174.713 174.900 0.014 0.000 1.247 17 G CA -0.227 44.890 45.100 0.029 0.000 0.840 17 G HN 0.370 nan 8.290 nan 0.000 0.578 18 N N -0.658 118.045 118.700 0.005 0.000 2.577 18 N HA 0.405 5.146 4.740 0.002 0.000 0.285 18 N C 1.187 176.676 175.510 -0.035 0.000 1.309 18 N CA -0.929 52.113 53.050 -0.013 0.000 0.798 18 N CB 1.894 40.363 38.487 -0.030 0.000 1.463 18 N HN 0.256 nan 8.380 nan 0.000 0.518 19 L N -0.472 120.708 121.223 -0.072 0.000 2.270 19 L HA 0.139 4.481 4.340 0.002 0.000 0.210 19 L C -0.159 176.472 176.870 -0.398 0.000 1.104 19 L CA 1.067 55.769 54.840 -0.230 0.000 0.804 19 L CB -0.316 41.568 42.059 -0.292 0.000 0.937 19 L HN 0.495 nan 8.230 nan 0.000 0.450 20 H N -1.565 117.530 119.070 0.042 0.000 2.930 20 H HA 0.462 5.019 4.556 0.002 0.000 0.371 20 H C -0.633 174.606 175.328 -0.150 0.000 1.169 20 H CA -0.574 55.481 56.048 0.011 0.000 1.157 20 H CB 1.921 31.704 29.762 0.036 0.000 1.789 20 H HN -0.072 nan 8.280 nan 0.000 0.547 21 S N 1.105 116.725 115.700 -0.132 0.000 2.588 21 S HA 0.752 5.224 4.470 0.002 0.000 0.275 21 S C -1.494 172.702 174.600 -0.674 0.000 1.130 21 S CA -0.776 57.130 58.200 -0.490 0.000 0.855 21 S CB 1.774 64.579 63.200 -0.658 0.000 1.116 21 S HN 0.334 nan 8.310 nan 0.000 0.472 22 V N 2.363 121.797 119.914 -0.799 0.000 2.588 22 V HA 0.543 4.664 4.120 0.002 0.000 0.304 22 V C -1.846 173.837 176.094 -0.684 0.000 1.042 22 V CA -0.582 61.325 62.300 -0.655 0.000 0.877 22 V CB 1.537 33.131 31.823 -0.382 0.000 0.996 22 V HN 0.910 nan 8.190 nan 0.000 0.425 23 Y N 5.148 125.368 120.300 -0.134 0.000 2.331 23 Y HA 0.751 5.302 4.550 0.002 0.000 0.334 23 Y C -0.042 175.831 175.900 -0.045 0.000 0.960 23 Y CA -0.850 57.239 58.100 -0.018 0.000 1.130 23 Y CB 1.396 39.890 38.460 0.056 0.000 1.164 23 Y HN 0.409 nan 8.280 nan 0.000 0.458 27 N N 1.019 119.776 118.700 0.095 0.000 2.314 27 N HA 0.781 5.522 4.740 0.002 0.000 0.304 27 N C -0.819 174.626 175.510 -0.109 0.000 1.073 27 N CA -0.642 52.395 53.050 -0.021 0.000 0.822 27 N CB 2.293 40.788 38.487 0.014 0.000 1.280 27 N HN 0.807 nan 8.380 nan 0.000 0.489 28 A N 1.685 124.339 122.820 -0.276 0.000 2.302 28 A HA 0.439 4.760 4.320 0.002 0.000 0.285 28 A C 0.405 177.920 177.584 -0.114 0.000 1.105 28 A CA -0.511 51.382 52.037 -0.240 0.000 0.816 28 A CB 0.258 19.025 19.000 -0.388 0.000 1.067 28 A HN 0.635 nan 8.150 nan 0.000 0.489 29 N N 0.491 119.158 118.700 -0.055 0.000 2.364 29 N HA 0.210 4.951 4.740 0.002 0.000 0.264 29 N C -0.856 174.659 175.510 0.007 0.000 1.263 29 N CA -0.299 52.741 53.050 -0.016 0.000 0.959 29 N CB 0.166 38.650 38.487 -0.005 0.000 1.204 29 N HN 0.567 nan 8.380 nan 0.000 0.550 30 D N 0.951 121.360 120.400 0.015 0.000 2.390 30 D HA 0.137 4.778 4.640 0.002 0.000 0.249 30 D C 0.044 176.360 176.300 0.026 0.000 1.144 30 D CA 0.247 54.262 54.000 0.026 0.000 0.880 30 D CB -0.111 40.701 40.800 0.020 0.000 1.182 30 D HN 0.296 nan 8.370 nan 0.000 0.451 31 N N 1.091 119.812 118.700 0.035 0.000 2.735 31 N HA -0.166 4.575 4.740 0.002 0.000 0.248 31 N C 0.668 176.186 175.510 0.012 0.000 1.083 31 N CA 0.908 53.969 53.050 0.019 0.000 0.703 31 N CB -1.529 36.964 38.487 0.010 0.000 1.005 31 N HN 0.365 nan 8.380 nan 0.000 0.550 32 V N -3.620 116.309 119.914 0.026 0.000 3.647 32 V HA 0.191 4.312 4.120 0.002 0.000 0.279 32 V C 1.776 177.871 176.094 0.001 0.000 1.314 32 V CA 0.526 62.836 62.300 0.016 0.000 1.125 32 V CB 0.128 31.964 31.823 0.022 0.000 0.907 32 V HN -0.005 nan 8.190 nan 0.000 0.434 33 E N 2.608 122.797 120.200 -0.018 0.000 2.070 33 E HA -0.136 4.215 4.350 0.002 0.000 0.197 33 E C 2.597 179.124 176.600 -0.121 0.000 1.004 33 E CA 2.315 58.657 56.400 -0.097 0.000 0.805 33 E CB -0.817 28.784 29.700 -0.165 0.000 0.744 33 E HN 0.760 nan 8.360 nan 0.000 0.451 34 S N 0.530 116.180 115.700 -0.083 0.000 2.389 34 S HA -0.356 4.116 4.470 0.002 0.000 0.231 34 S C 2.011 176.583 174.600 -0.047 0.000 1.052 34 S CA 2.171 60.333 58.200 -0.064 0.000 1.053 34 S CB -0.525 62.654 63.200 -0.035 0.000 0.886 34 S HN 0.225 nan 8.310 nan 0.000 0.456 35 Q N -0.986 118.796 119.800 -0.030 0.000 2.376 35 Q HA 0.335 4.676 4.340 0.002 0.000 0.206 35 Q C 1.931 177.931 176.000 0.001 0.000 0.921 35 Q CA 0.327 56.124 55.803 -0.010 0.000 0.911 35 Q CB 0.034 28.772 28.738 0.000 0.000 1.032 35 Q HN 0.551 nan 8.270 nan 0.000 0.510 36 L N 0.695 121.914 121.223 -0.006 0.000 2.131 36 L HA -0.019 4.322 4.340 0.002 0.000 0.206 36 L C 1.933 178.809 176.870 0.009 0.000 1.087 36 L CA 1.520 56.380 54.840 0.034 0.000 0.767 36 L CB -0.136 41.947 42.059 0.040 0.000 0.917 36 L HN -0.003 nan 8.230 nan 0.000 0.441 37 R N 0.249 120.686 120.500 -0.105 0.000 2.094 37 R HA -0.146 4.195 4.340 0.002 0.000 0.239 37 R C -0.387 175.922 176.300 0.016 0.000 1.137 37 R CA 2.172 58.171 56.100 -0.169 0.000 0.943 37 R CB -1.899 28.162 30.300 -0.399 0.000 0.850 37 R HN 0.437 nan 8.270 nan 0.000 0.433 38 P HA -0.115 nan 4.420 nan 0.000 0.220 38 P C 1.455 178.783 177.300 0.047 0.000 1.152 38 P CA 1.076 64.220 63.100 0.073 0.000 0.812 38 P CB -0.196 31.534 31.700 0.050 0.000 0.792 39 C N -0.561 118.758 119.300 0.032 0.000 2.435 39 C HA -0.026 4.436 4.460 0.002 0.000 0.279 39 C C 2.675 177.665 174.990 0.000 0.000 1.321 39 C CA 0.176 59.193 59.018 -0.001 0.000 1.752 39 C CB -1.898 25.859 27.740 0.027 0.000 1.959 39 C HN 0.038 nan 8.230 nan 0.000 0.500 40 I N 1.409 122.045 120.570 0.110 0.000 2.233 40 I HA -0.084 4.087 4.170 0.002 0.000 0.243 40 I C 2.958 179.156 176.117 0.135 0.000 1.093 40 I CA 1.437 62.840 61.300 0.172 0.000 1.380 40 I CB -0.534 37.621 38.000 0.260 0.000 1.067 40 I HN 0.390 nan 8.210 nan 0.000 0.413 41 A N 1.028 123.930 122.820 0.137 0.000 1.917 41 A HA -0.275 4.046 4.320 0.002 0.000 0.219 41 A C 2.003 179.633 177.584 0.078 0.000 1.182 41 A CA 2.265 54.378 52.037 0.126 0.000 0.633 41 A CB -0.804 18.271 19.000 0.126 0.000 0.819 41 A HN 0.429 nan 8.150 nan 0.000 0.448 42 N N 0.055 118.776 118.700 0.035 0.000 2.043 42 N HA -0.137 4.604 4.740 0.002 0.000 0.193 42 N C 1.641 177.168 175.510 0.028 0.000 1.037 42 N CA 1.742 54.791 53.050 -0.000 0.000 0.851 42 N CB -0.764 37.682 38.487 -0.068 0.000 1.027 42 N HN 0.253 nan 8.380 nan 0.000 0.422 43 V N 1.216 121.124 119.914 -0.011 0.000 2.427 43 V HA -0.162 3.959 4.120 0.002 0.000 0.248 43 V C 2.311 178.499 176.094 0.157 0.000 1.051 43 V CA 1.684 64.002 62.300 0.030 0.000 1.048 43 V CB -0.996 30.740 31.823 -0.144 0.000 0.666 43 V HN 0.328 nan 8.190 nan 0.000 0.456 44 A N -0.611 122.302 122.820 0.155 0.000 1.877 44 A HA -0.335 3.986 4.320 0.002 0.000 0.216 44 A C 2.241 179.943 177.584 0.196 0.000 1.186 44 A CA 2.283 54.434 52.037 0.189 0.000 0.620 44 A CB -0.602 18.512 19.000 0.189 0.000 0.822 44 A HN 0.582 nan 8.150 nan 0.000 0.443 45 Q N -2.091 117.800 119.800 0.152 0.000 2.084 45 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 45 Q C 1.942 178.070 176.000 0.212 0.000 0.978 45 Q CA 2.003 57.888 55.803 0.136 0.000 0.844 45 Q CB -0.372 28.408 28.738 0.071 0.000 0.898 45 Q HN 0.735 nan 8.270 nan 0.000 0.426 46 Y N 0.806 121.140 120.300 0.057 0.000 2.128 46 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 46 Y C 1.744 177.699 175.900 0.093 0.000 1.154 46 Y CA 1.777 59.899 58.100 0.036 0.000 1.149 46 Y CB -0.397 38.054 38.460 -0.015 0.000 0.976 46 Y HN 0.154 nan 8.280 nan 0.000 0.505 47 I N -1.207 119.411 120.570 0.080 0.000 2.286 47 I HA -0.337 3.834 4.170 0.002 0.000 0.248 47 I C 2.149 178.388 176.117 0.203 0.000 1.115 47 I CA 1.638 63.001 61.300 0.106 0.000 1.392 47 I CB -0.529 37.587 38.000 0.192 0.000 1.065 47 I HN 0.248 nan 8.210 nan 0.000 0.418 48 Y N 1.750 122.101 120.300 0.085 0.000 2.133 48 Y HA -0.248 4.303 4.550 0.002 0.000 0.287 48 Y C 2.447 178.376 175.900 0.048 0.000 1.134 48 Y CA 1.764 59.914 58.100 0.083 0.000 1.133 48 Y CB -0.157 38.347 38.460 0.074 0.000 0.987 48 Y HN 0.131 nan 8.280 nan 0.000 0.502 49 E N 0.105 120.457 120.200 0.254 0.000 2.118 49 E HA -0.221 4.131 4.350 0.002 0.000 0.195 49 E C 2.136 178.699 176.600 -0.062 0.000 0.992 49 E CA 1.415 57.883 56.400 0.113 0.000 0.804 49 E CB -0.321 29.438 29.700 0.099 0.000 0.741 49 E HN 0.488 nan 8.360 nan 0.000 0.458 50 L N 0.738 121.858 121.223 -0.173 0.000 2.265 50 L HA -0.160 4.181 4.340 0.002 0.000 0.215 50 L C 2.330 179.127 176.870 -0.122 0.000 1.117 50 L CA 0.809 55.421 54.840 -0.381 0.000 0.782 50 L CB -0.388 41.170 42.059 -0.835 0.000 0.914 50 L HN 0.193 nan 8.230 nan 0.000 0.441 51 T N -0.937 113.665 114.554 0.079 0.000 2.821 51 T HA -0.163 4.188 4.350 0.002 0.000 0.267 51 T C 1.434 176.151 174.700 0.028 0.000 1.046 51 T CA 1.314 63.498 62.100 0.140 0.000 1.139 51 T CB -0.105 68.758 68.868 -0.009 0.000 0.871 51 T HN 0.371 nan 8.240 nan 0.000 0.454 52 D N 0.829 121.202 120.400 -0.045 0.000 2.103 52 D HA -0.084 4.557 4.640 0.002 0.000 0.199 52 D C 2.181 178.427 176.300 -0.090 0.000 0.978 52 D CA 0.933 54.903 54.000 -0.050 0.000 0.829 52 D CB -0.339 40.436 40.800 -0.042 0.000 0.981 52 D HN 0.418 nan 8.370 nan 0.000 0.464 53 Q N -0.579 119.097 119.800 -0.207 0.000 2.181 53 Q HA -0.176 4.166 4.340 0.002 0.000 0.205 53 Q C 0.362 176.128 176.000 -0.390 0.000 0.980 53 Q CA 1.200 56.769 55.803 -0.390 0.000 0.862 53 Q CB 0.114 28.439 28.738 -0.689 0.000 0.905 53 Q HN 0.290 nan 8.270 nan 0.000 0.429 54 Y N -0.366 119.892 120.300 -0.069 0.000 2.736 54 Y HA 0.214 4.766 4.550 0.002 0.000 0.293 54 Y C 1.441 177.364 175.900 0.039 0.000 1.062 54 Y CA -0.231 57.851 58.100 -0.031 0.000 1.247 54 Y CB 0.186 38.593 38.460 -0.089 0.000 1.200 54 Y HN 0.181 nan 8.280 nan 0.000 0.552 55 S N -1.693 114.087 115.700 0.134 0.000 2.419 55 S HA -0.194 4.277 4.470 0.002 0.000 0.233 55 S C 1.509 176.170 174.600 0.100 0.000 1.016 55 S CA 1.302 59.562 58.200 0.101 0.000 0.974 55 S CB -0.120 63.109 63.200 0.049 0.000 0.786 55 S HN 0.470 nan 8.310 nan 0.000 0.492 56 D N 2.471 122.936 120.400 0.108 0.000 2.192 56 D HA -0.152 4.489 4.640 0.002 0.000 0.189 56 D C 1.456 177.811 176.300 0.091 0.000 1.007 56 D CA 2.061 56.117 54.000 0.093 0.000 0.859 56 D CB -0.375 40.490 40.800 0.108 0.000 0.936 56 D HN 0.722 nan 8.370 nan 0.000 0.447 57 S N -1.035 114.736 115.700 0.119 0.000 2.651 57 S HA 0.566 5.037 4.470 0.002 0.000 0.246 57 S C 0.742 175.411 174.600 0.115 0.000 1.039 57 S CA 0.237 58.497 58.200 0.100 0.000 1.013 57 S CB 1.130 64.377 63.200 0.077 0.000 0.861 57 S HN 0.371 nan 8.310 nan 0.000 0.485 58 A N 0.586 123.474 122.820 0.113 0.000 2.783 58 A HA -0.233 4.088 4.320 0.002 0.000 0.292 58 A C 0.170 177.810 177.584 0.093 0.000 1.495 58 A CA 0.623 52.711 52.037 0.085 0.000 0.787 58 A CB -2.729 16.297 19.000 0.043 0.000 1.017 58 A HN 1.087 nan 8.150 nan 0.000 0.516 59 F N 0.930 120.897 119.950 0.029 0.000 2.563 59 F HA 0.443 4.971 4.527 0.002 0.000 0.363 59 F C 0.506 176.299 175.800 -0.011 0.000 1.123 59 F CA 0.978 58.985 58.000 0.011 0.000 1.307 59 F CB 0.361 39.401 39.000 0.067 0.000 1.115 59 F HN 0.747 nan 8.300 nan 0.000 0.592 60 N N 2.723 120.880 118.700 -0.906 0.000 2.961 60 N HA 0.819 5.560 4.740 0.002 0.000 0.245 60 N C -0.988 174.062 175.510 -0.766 0.000 1.404 60 N CA -0.652 52.049 53.050 -0.581 0.000 0.880 60 N CB 1.723 40.085 38.487 -0.209 0.000 1.461 60 N HN 0.885 nan 8.380 nan 0.000 0.510 61 G N -1.133 107.474 108.800 -0.321 0.000 2.428 61 G HA2 0.601 4.562 3.960 0.002 0.000 0.304 61 G HA3 0.601 4.562 3.960 0.002 0.000 0.304 61 G C -2.087 172.833 174.900 0.033 0.000 1.303 61 G CA -0.555 44.408 45.100 -0.228 0.000 0.825 61 G HN 1.062 nan 8.290 nan 0.000 0.484 62 F N -2.086 117.848 119.950 -0.027 0.000 2.741 62 F HA 0.792 5.321 4.527 0.002 0.000 0.311 62 F C -1.320 174.447 175.800 -0.055 0.000 1.149 62 F CA -1.520 56.463 58.000 -0.027 0.000 0.930 62 F CB 1.233 40.189 39.000 -0.073 0.000 1.312 62 F HN 0.501 nan 8.300 nan 0.000 0.450 63 V N 1.703 121.820 119.914 0.339 0.000 2.459 63 V HA 0.919 5.040 4.120 0.002 0.000 0.295 63 V C -0.154 176.159 176.094 0.365 0.000 1.029 63 V CA -0.297 62.166 62.300 0.272 0.000 0.874 63 V CB 0.915 32.903 31.823 0.275 0.000 0.985 63 V HN 1.252 nan 8.190 nan 0.000 0.438 64 A N 4.893 127.909 122.820 0.326 0.000 2.454 64 A HA 0.953 5.274 4.320 0.002 0.000 0.302 64 A C -1.147 176.724 177.584 0.479 0.000 1.079 64 A CA -0.632 51.619 52.037 0.356 0.000 0.731 64 A CB 1.398 20.582 19.000 0.307 0.000 1.299 64 A HN 0.720 nan 8.150 nan 0.000 0.413 65 I N 1.286 122.245 120.570 0.648 0.000 2.404 65 I HA 0.462 4.633 4.170 0.002 0.000 0.293 65 I C 1.035 177.659 176.117 0.846 0.000 0.992 65 I CA -0.264 61.489 61.300 0.755 0.000 1.149 65 I CB 1.991 40.459 38.000 0.779 0.000 1.315 65 I HN 0.779 nan 8.210 nan 0.000 0.446 66 G N 3.690 112.953 108.800 0.773 0.000 2.380 66 G HA2 0.290 4.251 3.960 0.002 0.000 0.242 66 G HA3 0.290 4.251 3.960 0.002 0.000 0.242 66 G C 0.953 176.044 174.900 0.317 0.000 1.298 66 G CA 0.176 45.507 45.100 0.384 0.000 0.878 66 G HN 0.882 nan 8.290 nan 0.000 0.542 67 A N 2.645 125.522 122.820 0.094 0.000 1.933 67 A HA -0.101 4.220 4.320 0.002 0.000 0.218 67 A C 2.167 179.844 177.584 0.156 0.000 1.175 67 A CA 1.471 53.574 52.037 0.111 0.000 0.628 67 A CB -0.187 18.819 19.000 0.010 0.000 0.814 67 A HN 0.558 nan 8.150 nan 0.000 0.444 68 N N -2.268 116.511 118.700 0.132 0.000 2.461 68 N HA 0.003 4.744 4.740 0.002 0.000 0.188 68 N C 0.814 176.469 175.510 0.242 0.000 1.134 68 N CA 0.634 53.770 53.050 0.142 0.000 0.878 68 N CB -0.097 38.438 38.487 0.080 0.000 0.972 68 N HN 0.659 nan 8.380 nan 0.000 0.456 69 Y N -1.167 119.226 120.300 0.155 0.000 2.444 69 Y HA 0.121 4.673 4.550 0.002 0.000 0.252 69 Y C 1.811 177.822 175.900 0.185 0.000 1.091 69 Y CA -0.321 57.865 58.100 0.144 0.000 1.276 69 Y CB -0.174 38.374 38.460 0.145 0.000 1.170 69 Y HN 0.065 nan 8.280 nan 0.000 0.517 70 W N 1.717 123.048 121.300 0.052 0.000 2.318 70 W HA -0.250 4.411 4.660 0.002 0.000 0.313 70 W C 0.901 177.391 176.519 -0.047 0.000 1.221 70 W CA 2.434 59.807 57.345 0.046 0.000 1.266 70 W CB -0.458 29.046 29.460 0.075 0.000 1.150 70 W HN 0.111 nan 8.180 nan 0.000 0.496 71 D N -0.115 120.419 120.400 0.223 0.000 2.218 71 D HA -0.125 4.516 4.640 0.002 0.000 0.204 71 D C 2.368 178.606 176.300 -0.103 0.000 0.976 71 D CA 1.513 55.588 54.000 0.125 0.000 0.853 71 D CB -0.288 40.596 40.800 0.139 0.000 0.939 71 D HN 0.082 nan 8.370 nan 0.000 0.481 72 S N 0.251 115.796 115.700 -0.257 0.000 2.345 72 S HA -0.041 4.430 4.470 0.002 0.000 0.220 72 S C 2.154 176.432 174.600 -0.538 0.000 1.031 72 S CA 0.390 58.369 58.200 -0.368 0.000 0.996 72 S CB -0.179 62.763 63.200 -0.430 0.000 0.882 72 S HN 0.235 nan 8.310 nan 0.000 0.445 73 L N -0.530 120.172 121.223 -0.869 0.000 1.994 73 L HA -0.063 4.278 4.340 0.002 0.000 0.208 73 L C 0.116 176.324 176.870 -1.103 0.000 1.071 73 L CA 1.282 55.498 54.840 -1.040 0.000 0.745 73 L CB -0.094 41.197 42.059 -1.280 0.000 0.892 73 L HN 0.366 nan 8.230 nan 0.000 0.431 74 Y N -0.918 119.007 120.300 -0.624 0.000 2.747 74 Y HA 0.249 4.800 4.550 0.002 0.000 0.362 74 Y C -1.647 174.163 175.900 -0.150 0.000 1.026 74 Y CA -2.331 55.492 58.100 -0.462 0.000 1.135 74 Y CB -0.003 38.045 38.460 -0.687 0.000 1.175 74 Y HN 0.046 nan 8.280 nan 0.000 0.643 75 P HA -0.089 nan 4.420 nan 0.000 0.225 75 P C 0.698 178.094 177.300 0.160 0.000 1.156 75 P CA 1.176 64.318 63.100 0.071 0.000 0.787 75 P CB 0.623 32.325 31.700 0.003 0.000 0.802 76 E N 0.236 120.558 120.200 0.202 0.000 2.208 76 E HA -0.024 4.328 4.350 0.002 0.000 0.193 76 E C 0.665 177.430 176.600 0.275 0.000 0.988 76 E CA 0.765 57.294 56.400 0.215 0.000 0.828 76 E CB 0.097 29.927 29.700 0.216 0.000 0.763 76 E HN 0.360 nan 8.360 nan 0.000 0.478 77 S N -1.294 114.654 115.700 0.413 0.000 2.611 77 S HA 0.606 5.077 4.470 0.002 0.000 0.268 77 S C -0.960 174.012 174.600 0.621 0.000 1.156 77 S CA -1.211 57.258 58.200 0.449 0.000 0.817 77 S CB 2.101 65.576 63.200 0.460 0.000 1.122 77 S HN -0.013 nan 8.310 nan 0.000 0.466 78 R N -0.177 120.478 120.500 0.259 0.000 2.836 78 R HA 0.670 5.011 4.340 0.002 0.000 0.269 78 R C -3.203 172.438 176.300 -1.099 0.000 1.010 78 R CA -2.372 53.489 56.100 -0.398 0.000 0.930 78 R CB 1.671 31.747 30.300 -0.373 0.000 1.218 78 R HN 0.392 nan 8.270 nan 0.000 0.473 79 P HA -0.019 nan 4.420 nan 0.000 0.271 79 P C -0.388 176.494 177.300 -0.696 0.000 1.220 79 P CA -0.051 62.042 63.100 -1.679 0.000 0.768 79 P CB 0.568 30.909 31.700 -2.266 0.000 0.848 83 K N 4.630 125.029 120.400 -0.001 0.000 2.532 83 K HA 0.719 5.041 4.320 0.002 0.000 0.265 83 K C -2.751 173.877 176.600 0.046 0.000 0.948 83 K CA -1.824 54.467 56.287 0.007 0.000 0.842 83 K CB 1.913 34.413 32.500 0.000 0.000 1.392 83 K HN 0.264 nan 8.250 nan 0.000 0.436 84 P HA -0.077 nan 4.420 nan 0.000 0.272 84 P C -0.655 176.730 177.300 0.141 0.000 1.243 84 P CA -0.235 62.907 63.100 0.070 0.000 0.803 84 P CB 0.301 32.034 31.700 0.055 0.000 0.974 85 F N 2.371 122.338 119.950 0.028 0.000 2.538 85 F HA 0.215 4.743 4.527 0.002 0.000 0.371 85 F C -1.694 174.159 175.800 0.088 0.000 1.087 85 F CA -1.949 56.109 58.000 0.097 0.000 1.250 85 F CB 0.097 39.117 39.000 0.032 0.000 1.110 85 F HN 0.175 nan 8.300 nan 0.000 0.570 86 P HA 0.223 nan 4.420 nan 0.000 0.247 86 P C -0.704 176.416 177.300 -0.300 0.000 1.756 86 P CA -0.115 62.790 63.100 -0.324 0.000 1.117 86 P CB 0.191 31.713 31.700 -0.298 0.000 1.869 90 E N 2.218 122.205 120.200 -0.354 0.000 2.481 90 E HA 0.576 4.927 4.350 0.002 0.000 0.301 90 E C -0.048 176.412 176.600 -0.233 0.000 0.948 90 E CA -0.307 55.940 56.400 -0.256 0.000 0.804 90 E CB 0.963 30.501 29.700 -0.269 0.000 1.265 90 E HN 1.037 nan 8.360 nan 0.000 0.406 91 G N 3.418 112.125 108.800 -0.157 0.000 2.601 91 G HA2 -0.349 3.612 3.960 0.002 0.000 0.252 91 G HA3 -0.349 3.612 3.960 0.002 0.000 0.252 91 G C 0.170 174.986 174.900 -0.139 0.000 1.294 91 G CA 0.089 45.101 45.100 -0.147 0.000 0.912 91 G HN 0.617 nan 8.290 nan 0.000 0.574 92 N N 1.314 119.933 118.700 -0.135 0.000 2.617 92 N HA 0.016 4.758 4.740 0.002 0.000 0.198 92 N C 0.825 176.270 175.510 -0.108 0.000 1.317 92 N CA 0.654 53.637 53.050 -0.113 0.000 0.892 92 N CB -0.160 38.258 38.487 -0.115 0.000 1.041 92 N HN 0.443 nan 8.380 nan 0.000 0.450 93 R N 0.717 121.130 120.500 -0.145 0.000 2.332 93 R HA 0.230 4.571 4.340 0.002 0.000 0.306 93 R C -0.384 175.823 176.300 -0.155 0.000 1.117 93 R CA -0.291 55.722 56.100 -0.145 0.000 1.108 93 R CB 1.058 31.230 30.300 -0.214 0.000 1.126 93 R HN 0.174 nan 8.270 nan 0.000 0.548 94 E N 1.552 121.693 120.200 -0.099 0.000 2.183 94 E HA 0.506 4.857 4.350 0.002 0.000 0.271 94 E C -1.137 175.432 176.600 -0.051 0.000 0.919 94 E CA -0.695 55.656 56.400 -0.082 0.000 0.781 94 E CB 1.622 31.285 29.700 -0.062 0.000 1.140 94 E HN 0.590 nan 8.360 nan 0.000 0.402 95 A N 6.104 128.917 122.820 -0.013 0.000 2.664 95 A HA 0.428 4.749 4.320 0.002 0.000 0.338 95 A C -2.519 175.167 177.584 0.170 0.000 1.280 95 A CA -1.429 50.660 52.037 0.087 0.000 0.809 95 A CB 0.403 19.500 19.000 0.162 0.000 1.114 95 A HN 0.447 nan 8.150 nan 0.000 0.479 96 P HA 0.471 nan 4.420 nan 0.000 0.279 96 P C -0.316 176.971 177.300 -0.022 0.000 1.252 96 P CA -0.249 62.865 63.100 0.024 0.000 0.811 96 P CB 1.512 33.178 31.700 -0.057 0.000 1.035 97 A N 2.653 125.492 122.820 0.031 0.000 2.260 97 A HA 0.603 4.924 4.320 0.002 0.000 0.314 97 A C -0.174 177.297 177.584 -0.188 0.000 1.257 97 A CA -0.649 51.356 52.037 -0.052 0.000 0.871 97 A CB -0.353 18.746 19.000 0.165 0.000 1.166 97 A HN 0.472 nan 8.150 nan 0.000 0.522 98 I N 3.204 123.566 120.570 -0.346 0.000 2.448 98 I HA 0.238 4.409 4.170 0.002 0.000 0.281 98 I C -0.431 175.294 176.117 -0.654 0.000 1.027 98 I CA -0.342 60.700 61.300 -0.430 0.000 1.111 98 I CB 1.583 39.337 38.000 -0.409 0.000 1.236 98 I HN 0.627 nan 8.210 nan 0.000 0.452 99 E N 5.460 125.333 120.200 -0.545 0.000 2.283 99 E HA 0.450 4.801 4.350 0.002 0.000 0.271 99 E C -1.464 174.760 176.600 -0.627 0.000 1.031 99 E CA -0.455 55.645 56.400 -0.501 0.000 0.868 99 E CB 1.977 31.527 29.700 -0.249 0.000 1.094 99 E HN 0.294 nan 8.360 nan 0.000 0.401 100 Y N 0.050 120.322 120.300 -0.047 0.000 2.477 100 Y HA 0.143 4.695 4.550 0.002 0.000 0.347 100 Y C 0.898 176.902 175.900 0.173 0.000 0.981 100 Y CA -0.902 57.246 58.100 0.081 0.000 1.033 100 Y CB 1.370 39.932 38.460 0.171 0.000 1.245 100 Y HN 0.312 nan 8.280 nan 0.000 0.455 101 D N 1.214 121.751 120.400 0.228 0.000 2.117 101 D HA -0.028 4.613 4.640 0.002 0.000 0.197 101 D C -0.102 176.398 176.300 0.334 0.000 0.987 101 D CA 1.700 55.752 54.000 0.085 0.000 0.829 101 D CB 0.369 40.865 40.800 -0.507 0.000 0.961 101 D HN 0.315 nan 8.370 nan 0.000 0.460 102 L N -0.514 120.934 121.223 0.375 0.000 2.422 102 L HA 0.356 4.698 4.340 0.002 0.000 0.264 102 L C -1.374 175.769 176.870 0.455 0.000 0.984 102 L CA -0.990 54.104 54.840 0.423 0.000 0.819 102 L CB 2.814 45.010 42.059 0.229 0.000 1.330 102 L HN -0.200 nan 8.230 nan 0.000 0.410 103 F N 3.375 123.379 119.950 0.089 0.000 2.518 103 F HA 0.666 5.194 4.527 0.002 0.000 0.323 103 F C -1.070 174.737 175.800 0.011 0.000 1.129 103 F CA -1.036 56.862 58.000 -0.171 0.000 0.920 103 F CB 1.671 40.099 39.000 -0.952 0.000 1.160 103 F HN -0.021 nan 8.300 nan 0.000 0.440 104 V N 6.523 126.348 119.914 -0.148 0.000 2.409 104 V HA 0.294 4.415 4.120 0.002 0.000 0.291 104 V C -0.762 174.944 176.094 -0.646 0.000 1.020 104 V CA -0.639 61.502 62.300 -0.266 0.000 0.848 104 V CB 1.403 33.340 31.823 0.191 0.000 0.990 104 V HN 0.741 nan 8.190 nan 0.000 0.430 105 H N 6.459 124.909 119.070 -1.034 0.000 2.638 105 H HA 0.586 5.143 4.556 0.002 0.000 0.317 105 H C -1.617 173.290 175.328 -0.701 0.000 1.006 105 H CA -0.521 54.888 56.048 -1.065 0.000 1.222 105 H CB 1.374 29.964 29.762 -1.954 0.000 1.419 105 H HN 0.512 nan 8.280 nan 0.000 0.489 106 L N 5.573 126.366 121.223 -0.717 0.000 2.356 106 L HA 0.561 4.902 4.340 0.002 0.000 0.277 106 L C -0.021 176.475 176.870 -0.622 0.000 0.996 106 L CA -0.653 53.857 54.840 -0.551 0.000 0.822 106 L CB 2.234 44.121 42.059 -0.286 0.000 1.256 106 L HN 0.440 nan 8.230 nan 0.000 0.413 107 R N 1.699 121.821 120.500 -0.631 0.000 2.686 107 R HA 0.806 5.148 4.340 0.002 0.000 0.283 107 R C -1.583 174.482 176.300 -0.391 0.000 0.978 107 R CA -0.390 55.444 56.100 -0.442 0.000 0.897 107 R CB 2.404 32.529 30.300 -0.293 0.000 1.192 107 R HN 0.710 nan 8.270 nan 0.000 0.457 108 C N 0.971 120.182 119.300 -0.149 0.000 3.303 108 C HA 0.257 4.718 4.460 0.002 0.000 0.340 108 C C -0.319 174.713 174.990 0.071 0.000 1.274 108 C CA -0.583 58.433 59.018 -0.003 0.000 1.234 108 C CB 1.798 29.601 27.740 0.104 0.000 1.532 108 C HN 0.904 nan 8.230 nan 0.000 0.483 109 D N 1.016 121.472 120.400 0.093 0.000 2.340 109 D HA 0.161 4.802 4.640 0.002 0.000 0.220 109 D C 0.452 176.884 176.300 0.221 0.000 1.039 109 D CA 0.760 54.833 54.000 0.122 0.000 0.866 109 D CB 0.232 41.076 40.800 0.073 0.000 0.913 109 D HN 0.416 nan 8.370 nan 0.000 0.523 110 R N -0.211 120.394 120.500 0.176 0.000 2.562 110 R HA 0.225 4.566 4.340 0.002 0.000 0.298 110 R C 0.113 176.459 176.300 0.076 0.000 0.961 110 R CA -0.657 55.527 56.100 0.139 0.000 0.881 110 R CB 1.638 31.959 30.300 0.034 0.000 1.159 110 R HN -0.069 nan 8.270 nan 0.000 0.450 111 Y N 2.600 122.766 120.300 -0.224 0.000 2.243 111 Y HA -0.182 4.369 4.550 0.002 0.000 0.293 111 Y C 1.829 177.634 175.900 -0.157 0.000 1.124 111 Y CA 2.244 60.137 58.100 -0.346 0.000 1.159 111 Y CB 0.189 38.281 38.460 -0.614 0.000 1.008 111 Y HN 0.734 nan 8.280 nan 0.000 0.527 112 D N 0.058 120.540 120.400 0.137 0.000 2.149 112 D HA -0.254 4.387 4.640 0.002 0.000 0.198 112 D C 2.051 178.358 176.300 0.011 0.000 0.990 112 D CA 1.937 55.985 54.000 0.080 0.000 0.839 112 D CB -1.022 39.779 40.800 0.001 0.000 0.948 112 D HN 0.485 nan 8.370 nan 0.000 0.460 113 I N 0.043 120.562 120.570 -0.084 0.000 2.252 113 I HA -0.199 3.972 4.170 0.002 0.000 0.245 113 I C 2.594 178.631 176.117 -0.133 0.000 1.102 113 I CA 0.649 61.813 61.300 -0.226 0.000 1.385 113 I CB -0.127 37.606 38.000 -0.446 0.000 1.064 113 I HN -0.019 nan 8.210 nan 0.000 0.414 114 L N -0.289 120.890 121.223 -0.073 0.000 2.127 114 L HA -0.292 4.049 4.340 0.002 0.000 0.211 114 L C 2.600 179.429 176.870 -0.069 0.000 1.089 114 L CA 1.506 56.308 54.840 -0.064 0.000 0.757 114 L CB -0.748 41.198 42.059 -0.188 0.000 0.899 114 L HN 0.354 nan 8.230 nan 0.000 0.434 115 H N -0.395 118.595 119.070 -0.132 0.000 2.326 115 H HA -0.198 4.359 4.556 0.002 0.000 0.301 115 H C 2.011 177.326 175.328 -0.022 0.000 1.081 115 H CA 1.664 57.669 56.048 -0.072 0.000 1.334 115 H CB 0.095 29.857 29.762 0.001 0.000 1.385 115 H HN 0.121 nan 8.280 nan 0.000 0.504 116 L N -0.028 121.262 121.223 0.112 0.000 1.990 116 L HA -0.165 4.177 4.340 0.002 0.000 0.213 116 L C 2.236 179.135 176.870 0.048 0.000 1.072 116 L CA 1.594 56.478 54.840 0.073 0.000 0.755 116 L CB -0.852 41.233 42.059 0.043 0.000 0.889 116 L HN 0.247 nan 8.230 nan 0.000 0.432 117 V N 0.034 119.967 119.914 0.032 0.000 2.295 117 V HA -0.279 3.842 4.120 0.002 0.000 0.246 117 V C 2.812 178.964 176.094 0.097 0.000 1.049 117 V CA 1.603 63.955 62.300 0.086 0.000 1.024 117 V CB -1.324 30.510 31.823 0.019 0.000 0.648 117 V HN 0.647 nan 8.190 nan 0.000 0.447 118 A N 0.530 123.359 122.820 0.016 0.000 1.873 118 A HA -0.304 4.017 4.320 0.002 0.000 0.218 118 A C 2.067 179.656 177.584 0.009 0.000 1.193 118 A CA 2.367 54.403 52.037 -0.002 0.000 0.629 118 A CB -0.844 18.088 19.000 -0.113 0.000 0.826 118 A HN 0.591 nan 8.150 nan 0.000 0.447 119 N N -0.419 118.245 118.700 -0.060 0.000 2.094 119 N HA -0.185 4.556 4.740 0.002 0.000 0.191 119 N C 1.728 177.248 175.510 0.017 0.000 1.023 119 N CA 1.756 54.789 53.050 -0.028 0.000 0.857 119 N CB -0.395 38.072 38.487 -0.033 0.000 1.013 119 N HN 0.675 nan 8.380 nan 0.000 0.426 120 E N 0.710 120.933 120.200 0.039 0.000 2.106 120 E HA 0.045 4.396 4.350 0.002 0.000 0.192 120 E C 1.974 178.551 176.600 -0.038 0.000 0.984 120 E CA 0.657 57.060 56.400 0.006 0.000 0.806 120 E CB -0.188 29.553 29.700 0.068 0.000 0.750 120 E HN 0.363 nan 8.360 nan 0.000 0.458 121 I N -0.109 120.491 120.570 0.050 0.000 2.286 121 I HA -0.220 3.952 4.170 0.002 0.000 0.245 121 I C 2.467 178.561 176.117 -0.038 0.000 1.104 121 I CA 1.083 62.372 61.300 -0.019 0.000 1.397 121 I CB -0.397 37.672 38.000 0.115 0.000 1.072 121 I HN 0.150 nan 8.210 nan 0.000 0.417 122 S N 0.226 116.002 115.700 0.127 0.000 2.359 122 S HA -0.249 4.222 4.470 0.002 0.000 0.223 122 S C 1.289 175.939 174.600 0.084 0.000 1.039 122 S CA 1.199 59.517 58.200 0.197 0.000 1.042 122 S CB -0.226 63.090 63.200 0.194 0.000 0.915 122 S HN 0.391 nan 8.310 nan 0.000 0.439 126 E N 0.209 120.454 120.200 0.075 0.000 3.229 126 E HA -0.330 4.021 4.350 0.002 0.000 0.354 126 E C -0.115 176.519 176.600 0.056 0.000 1.487 126 E CA 1.855 58.282 56.400 0.044 0.000 1.617 126 E CB -1.173 28.539 29.700 0.020 0.000 1.768 126 E HN 0.173 nan 8.360 nan 0.000 0.497 127 D N 0.107 120.531 120.400 0.040 0.000 2.501 127 D HA 0.318 4.959 4.640 0.002 0.000 0.226 127 D C 1.302 177.617 176.300 0.025 0.000 1.198 127 D CA 0.211 54.231 54.000 0.032 0.000 0.830 127 D CB -0.009 40.804 40.800 0.023 0.000 1.014 127 D HN 0.217 nan 8.370 nan 0.000 0.496 128 L N 0.327 121.568 121.223 0.031 0.000 2.313 128 L HA 0.156 4.498 4.340 0.002 0.000 0.214 128 L C 1.034 177.880 176.870 -0.039 0.000 1.119 128 L CA 0.579 55.426 54.840 0.012 0.000 0.809 128 L CB 0.045 42.131 42.059 0.045 0.000 0.933 128 L HN 0.220 nan 8.230 nan 0.000 0.449 129 V N -5.225 114.652 119.914 -0.062 0.000 3.182 129 V HA 0.594 4.715 4.120 0.002 0.000 0.308 129 V C -1.426 174.677 176.094 0.015 0.000 1.240 129 V CA -0.935 61.306 62.300 -0.099 0.000 1.063 129 V CB 2.541 34.164 31.823 -0.333 0.000 1.076 129 V HN -0.161 nan 8.190 nan 0.000 0.446 130 E N 1.467 121.713 120.200 0.077 0.000 2.246 130 E HA 0.470 4.821 4.350 0.002 0.000 0.266 130 E C -1.266 175.431 176.600 0.162 0.000 0.880 130 E CA -0.630 55.837 56.400 0.112 0.000 0.762 130 E CB 2.435 32.165 29.700 0.050 0.000 1.180 130 E HN 0.837 nan 8.360 nan 0.000 0.416 131 L N 3.773 125.080 121.223 0.139 0.000 2.477 131 L HA 0.015 4.356 4.340 0.002 0.000 0.272 131 L C 0.410 177.199 176.870 -0.135 0.000 1.157 131 L CA 0.455 55.211 54.840 -0.139 0.000 0.889 131 L CB 0.537 42.516 42.059 -0.134 0.000 1.158 131 L HN 0.413 nan 8.230 nan 0.000 0.473 132 V N 2.948 122.736 119.914 -0.209 0.000 2.521 132 V HA 0.271 4.392 4.120 0.002 0.000 0.239 132 V C 0.433 176.427 176.094 -0.167 0.000 1.053 132 V CA 0.519 62.747 62.300 -0.119 0.000 1.073 132 V CB -0.287 31.517 31.823 -0.032 0.000 0.746 132 V HN 0.729 nan 8.190 nan 0.000 0.476 133 E N 0.425 120.436 120.200 -0.315 0.000 2.293 133 E HA 0.604 4.955 4.350 0.002 0.000 0.270 133 E C -1.007 175.431 176.600 -0.270 0.000 0.879 133 E CA -0.359 55.881 56.400 -0.268 0.000 0.756 133 E CB 2.961 32.464 29.700 -0.328 0.000 1.208 133 E HN 0.497 nan 8.360 nan 0.000 0.428 134 E N 1.889 121.997 120.200 -0.153 0.000 2.272 134 E HA 0.362 4.713 4.350 0.002 0.000 0.269 134 E C -1.089 175.501 176.600 -0.017 0.000 0.877 134 E CA -0.476 55.861 56.400 -0.105 0.000 0.755 134 E CB 1.294 30.937 29.700 -0.095 0.000 1.192 134 E HN 0.200 nan 8.360 nan 0.000 0.422 135 E N 3.028 123.251 120.200 0.038 0.000 2.356 135 E HA 0.440 4.792 4.350 0.002 0.000 0.275 135 E C -0.989 175.679 176.600 0.112 0.000 0.904 135 E CA -0.830 55.651 56.400 0.135 0.000 0.757 135 E CB 2.092 31.875 29.700 0.138 0.000 1.232 135 E HN 0.484 nan 8.360 nan 0.000 0.442 136 R N 0.558 121.149 120.500 0.150 0.000 2.480 136 R HA 0.630 4.972 4.340 0.002 0.000 0.306 136 R C 0.100 176.534 176.300 0.224 0.000 0.958 136 R CA -0.768 55.351 56.100 0.032 0.000 0.861 136 R CB 2.109 32.430 30.300 0.036 0.000 1.171 136 R HN 0.545 nan 8.270 nan 0.000 0.445 137 G N 2.115 110.960 108.800 0.076 0.000 2.509 137 G HA2 0.721 4.683 3.960 0.002 0.000 0.328 137 G HA3 0.721 4.683 3.960 0.002 0.000 0.328 137 G C -0.918 174.152 174.900 0.283 0.000 1.194 137 G CA -0.537 44.697 45.100 0.225 0.000 0.967 137 G HN 0.481 nan 8.290 nan 0.000 0.488 138 F N -1.721 118.323 119.950 0.157 0.000 2.654 138 F HA 0.686 5.215 4.527 0.002 0.000 0.308 138 F C -0.408 175.445 175.800 0.088 0.000 1.108 138 F CA -1.649 56.419 58.000 0.112 0.000 0.957 138 F CB 1.589 40.701 39.000 0.186 0.000 1.309 138 F HN 0.588 nan 8.300 nan 0.000 0.446 139 R N 2.359 122.951 120.500 0.153 0.000 2.389 139 R HA 0.427 4.768 4.340 0.002 0.000 0.295 139 R C -1.479 175.033 176.300 0.353 0.000 1.075 139 R CA -0.237 55.942 56.100 0.131 0.000 1.005 139 R CB 0.471 30.796 30.300 0.042 0.000 0.987 139 R HN 0.767 nan 8.270 nan 0.000 0.452 143 S N 0.287 116.009 115.700 0.036 0.000 3.631 143 S HA -0.252 4.219 4.470 0.002 0.000 0.366 143 S C 0.284 174.944 174.600 0.101 0.000 0.993 143 S CA 0.561 58.801 58.200 0.067 0.000 1.167 143 S CB -1.003 62.230 63.200 0.056 0.000 0.909 143 S HN 0.628 nan 8.310 nan 0.000 0.478 144 R N 0.646 121.231 120.500 0.143 0.000 2.604 144 R HA 0.511 4.852 4.340 0.002 0.000 0.287 144 R C -0.126 176.345 176.300 0.286 0.000 0.970 144 R CA -0.896 55.334 56.100 0.217 0.000 0.946 144 R CB 0.823 31.259 30.300 0.226 0.000 1.127 144 R HN 0.260 nan 8.270 nan 0.000 0.473 145 D N 0.994 121.528 120.400 0.224 0.000 2.329 145 D HA 0.048 4.689 4.640 0.002 0.000 0.246 145 D C 1.056 177.427 176.300 0.119 0.000 1.111 145 D CA -0.182 53.886 54.000 0.114 0.000 0.941 145 D CB 0.990 41.835 40.800 0.075 0.000 1.169 145 D HN 0.398 nan 8.370 nan 0.000 0.441 146 L N 1.252 122.370 121.223 -0.175 0.000 2.450 146 L HA -0.114 4.227 4.340 0.002 0.000 0.224 146 L C 2.176 179.069 176.870 0.038 0.000 1.149 146 L CA 0.838 55.480 54.840 -0.331 0.000 0.816 146 L CB -0.507 41.267 42.059 -0.474 0.000 0.932 146 L HN 0.521 nan 8.230 nan 0.000 0.449 147 T N -0.870 113.696 114.554 0.021 0.000 3.035 147 T HA -0.001 4.350 4.350 0.002 0.000 0.268 147 T C 1.445 176.417 174.700 0.453 0.000 1.109 147 T CA 1.160 63.203 62.100 -0.094 0.000 1.119 147 T CB -0.128 68.421 68.868 -0.531 0.000 0.900 147 T HN 0.676 nan 8.240 nan 0.000 0.503 148 G N -0.113 108.969 108.800 0.470 0.000 2.157 148 G HA2 -0.171 3.791 3.960 0.002 0.000 0.239 148 G HA3 -0.171 3.791 3.960 0.002 0.000 0.239 148 G C -0.065 174.986 174.900 0.251 0.000 0.982 148 G CA -0.184 45.185 45.100 0.448 0.000 0.650 148 G HN 0.483 nan 8.290 nan 0.000 0.527 149 F N 0.229 120.284 119.950 0.175 0.000 2.458 149 F HA 0.642 5.170 4.527 0.002 0.000 0.330 149 F C 0.934 176.796 175.800 0.104 0.000 1.082 149 F CA -1.051 57.025 58.000 0.126 0.000 0.995 149 F CB 1.901 40.956 39.000 0.092 0.000 1.170 149 F HN -0.021 nan 8.300 nan 0.000 0.478 150 V N 2.116 122.173 119.914 0.239 0.000 2.599 150 V HA -0.041 4.080 4.120 0.002 0.000 0.300 150 V C -0.205 175.994 176.094 0.174 0.000 1.034 150 V CA 0.253 62.653 62.300 0.167 0.000 1.115 150 V CB 0.695 32.590 31.823 0.121 0.000 0.934 150 V HN 0.624 nan 8.190 nan 0.000 0.485 151 D N 2.539 123.024 120.400 0.141 0.000 2.181 151 D HA 0.588 5.229 4.640 0.002 0.000 0.248 151 D C 0.798 177.163 176.300 0.109 0.000 1.020 151 D CA 0.813 54.890 54.000 0.128 0.000 0.891 151 D CB 1.476 42.346 40.800 0.116 0.000 1.187 151 D HN 0.836 nan 8.370 nan 0.000 0.443 152 G N 1.619 110.487 108.800 0.114 0.000 2.148 152 G HA2 -0.338 3.623 3.960 0.002 0.000 0.254 152 G HA3 -0.338 3.623 3.960 0.002 0.000 0.254 152 G C 1.169 176.121 174.900 0.088 0.000 0.981 152 G CA 0.809 45.967 45.100 0.095 0.000 0.670 152 G HN 0.569 nan 8.290 nan 0.000 0.528 153 T N 0.648 115.258 114.554 0.093 0.000 2.665 153 T HA -0.093 4.258 4.350 0.002 0.000 0.268 153 T C 1.746 176.491 174.700 0.075 0.000 1.035 153 T CA 1.530 63.680 62.100 0.082 0.000 1.151 153 T CB -0.154 68.767 68.868 0.088 0.000 0.862 153 T HN 0.432 nan 8.240 nan 0.000 0.438 154 E N 1.363 121.610 120.200 0.079 0.000 2.512 154 E HA 0.096 4.448 4.350 0.002 0.000 0.195 154 E C 0.235 176.883 176.600 0.081 0.000 1.083 154 E CA -0.096 56.347 56.400 0.072 0.000 0.873 154 E CB -0.341 29.396 29.700 0.062 0.000 0.897 154 E HN 0.347 nan 8.360 nan 0.000 0.514 155 N N 2.541 121.291 118.700 0.083 0.000 2.479 155 N HA 0.066 4.807 4.740 0.002 0.000 0.257 155 N C -2.275 173.294 175.510 0.098 0.000 1.232 155 N CA -1.154 51.948 53.050 0.086 0.000 0.920 155 N CB 0.412 38.942 38.487 0.071 0.000 1.105 155 N HN -0.031 nan 8.380 nan 0.000 0.444 156 P HA 0.121 nan 4.420 nan 0.000 0.271 156 P C -0.727 176.654 177.300 0.135 0.000 1.218 156 P CA 0.026 63.241 63.100 0.193 0.000 0.780 156 P CB 0.869 32.711 31.700 0.238 0.000 0.901 157 K N 0.508 120.990 120.400 0.136 0.000 2.306 157 K HA 0.697 5.018 4.320 0.002 0.000 0.236 157 K C 0.472 177.136 176.600 0.106 0.000 1.013 157 K CA -0.713 55.630 56.287 0.093 0.000 0.857 157 K CB 0.842 33.380 32.500 0.064 0.000 1.214 157 K HN 0.661 nan 8.250 nan 0.000 0.449 158 G N 0.199 109.043 108.800 0.074 0.000 2.645 158 G HA2 -0.336 3.625 3.960 0.002 0.000 0.246 158 G HA3 -0.336 3.625 3.960 0.002 0.000 0.246 158 G C 0.591 175.540 174.900 0.081 0.000 1.322 158 G CA 0.115 45.257 45.100 0.070 0.000 0.898 158 G HN 0.409 nan 8.290 nan 0.000 0.573 159 R N -0.771 119.775 120.500 0.077 0.000 2.249 159 R HA -0.072 4.269 4.340 0.002 0.000 0.230 159 R C 2.330 178.692 176.300 0.102 0.000 1.121 159 R CA 2.061 58.205 56.100 0.072 0.000 0.997 159 R CB -1.174 29.163 30.300 0.063 0.000 0.867 159 R HN 0.783 nan 8.270 nan 0.000 0.465 160 H N 0.878 119.962 119.070 0.023 0.000 2.491 160 H HA 0.079 4.637 4.556 0.002 0.000 0.290 160 H C 2.113 177.458 175.328 0.029 0.000 1.050 160 H CA 1.610 57.675 56.048 0.027 0.000 1.309 160 H CB -0.024 29.755 29.762 0.029 0.000 1.392 160 H HN 0.267 nan 8.280 nan 0.000 0.554 161 R N -0.276 120.234 120.500 0.018 0.000 2.080 161 R HA -0.176 4.165 4.340 0.002 0.000 0.236 161 R C 2.250 178.506 176.300 -0.073 0.000 1.137 161 R CA 1.875 57.954 56.100 -0.034 0.000 0.943 161 R CB -0.142 30.163 30.300 0.008 0.000 0.846 161 R HN 0.359 nan 8.270 nan 0.000 0.431 162 Q N 0.553 120.326 119.800 -0.043 0.000 2.084 162 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 162 Q C 1.842 177.803 176.000 -0.066 0.000 0.978 162 Q CA 1.557 57.333 55.803 -0.044 0.000 0.844 162 Q CB -0.000 28.730 28.738 -0.013 0.000 0.898 162 Q HN 0.392 nan 8.270 nan 0.000 0.426 163 E N -0.634 119.513 120.200 -0.088 0.000 2.085 163 E HA -0.170 4.182 4.350 0.002 0.000 0.194 163 E C 1.876 178.390 176.600 -0.144 0.000 0.994 163 E CA 1.419 57.760 56.400 -0.098 0.000 0.801 163 E CB 0.015 29.668 29.700 -0.078 0.000 0.743 163 E HN 0.141 nan 8.360 nan 0.000 0.453 164 V N 0.835 120.603 119.914 -0.245 0.000 2.283 164 V HA -0.189 3.932 4.120 0.002 0.000 0.243 164 V C 2.186 178.236 176.094 -0.074 0.000 1.039 164 V CA 1.817 64.018 62.300 -0.164 0.000 1.016 164 V CB -0.546 31.156 31.823 -0.202 0.000 0.650 164 V HN 0.318 nan 8.190 nan 0.000 0.449 165 A N -0.406 122.367 122.820 -0.078 0.000 1.874 165 A HA 0.140 4.461 4.320 0.002 0.000 0.214 165 A C 1.197 178.736 177.584 -0.075 0.000 1.189 165 A CA 0.784 52.779 52.037 -0.069 0.000 0.615 165 A CB -0.326 18.620 19.000 -0.089 0.000 0.830 165 A HN 0.446 nan 8.150 nan 0.000 0.443 166 L N 1.062 122.244 121.223 -0.069 0.000 2.289 166 L HA 0.313 4.654 4.340 0.002 0.000 0.285 166 L C -0.380 176.484 176.870 -0.009 0.000 1.049 166 L CA -0.935 53.867 54.840 -0.064 0.000 0.804 166 L CB 1.612 43.639 42.059 -0.053 0.000 1.195 166 L HN -0.031 nan 8.230 nan 0.000 0.428 167 V N 2.997 122.924 119.914 0.022 0.000 2.644 167 V HA 0.032 4.154 4.120 0.002 0.000 0.305 167 V C 1.076 177.211 176.094 0.068 0.000 1.053 167 V CA 0.612 62.969 62.300 0.094 0.000 1.186 167 V CB 0.527 32.460 31.823 0.184 0.000 0.895 167 V HN 0.992 nan 8.190 nan 0.000 0.490 168 G N 2.856 111.693 108.800 0.062 0.000 2.782 168 G HA2 0.347 4.308 3.960 0.002 0.000 0.201 168 G HA3 0.347 4.308 3.960 0.002 0.000 0.201 168 G C 0.930 175.863 174.900 0.056 0.000 1.374 168 G CA 0.248 45.377 45.100 0.049 0.000 1.039 168 G HN 0.880 nan 8.290 nan 0.000 0.576 169 S N -0.834 114.892 115.700 0.043 0.000 2.720 169 S HA 0.013 4.484 4.470 0.002 0.000 0.222 169 S C 1.196 175.822 174.600 0.043 0.000 0.958 169 S CA 1.054 59.278 58.200 0.041 0.000 0.943 169 S CB -0.149 63.069 63.200 0.031 0.000 0.779 169 S HN 0.527 nan 8.310 nan 0.000 0.526 170 E N 1.235 121.464 120.200 0.048 0.000 2.427 170 E HA 0.111 4.462 4.350 0.002 0.000 0.196 170 E C 0.309 176.943 176.600 0.056 0.000 1.028 170 E CA 0.546 56.973 56.400 0.044 0.000 0.864 170 E CB -0.018 29.706 29.700 0.039 0.000 0.813 170 E HN 0.512 nan 8.360 nan 0.000 0.514 171 D N -1.021 119.425 120.400 0.077 0.000 2.823 171 D HA 0.150 4.792 4.640 0.002 0.000 0.255 171 D C -2.220 174.145 176.300 0.109 0.000 1.257 171 D CA -2.115 51.946 54.000 0.102 0.000 0.803 171 D CB 0.685 41.558 40.800 0.123 0.000 1.384 171 D HN -0.253 nan 8.370 nan 0.000 0.541 172 P HA -0.171 nan 4.420 nan 0.000 0.216 172 P C 1.245 178.541 177.300 -0.007 0.000 1.154 172 P CA 0.975 64.095 63.100 0.034 0.000 0.865 172 P CB 0.360 32.072 31.700 0.020 0.000 0.789 173 E N -1.529 118.639 120.200 -0.054 0.000 2.160 173 E HA -0.174 4.177 4.350 0.002 0.000 0.195 173 E C 0.670 176.969 176.600 -0.501 0.000 0.991 173 E CA 0.971 57.210 56.400 -0.269 0.000 0.810 173 E CB -0.273 29.201 29.700 -0.376 0.000 0.742 173 E HN 0.243 nan 8.360 nan 0.000 0.466 174 F N 0.509 120.441 119.950 -0.031 0.000 2.661 174 F HA 0.258 4.786 4.527 0.002 0.000 0.306 174 F C 0.626 176.460 175.800 0.058 0.000 1.094 174 F CA -0.439 57.528 58.000 -0.055 0.000 1.254 174 F CB 0.342 39.172 39.000 -0.283 0.000 1.040 174 F HN -0.238 nan 8.300 nan 0.000 0.562 175 K N 0.535 121.020 120.400 0.143 0.000 2.559 175 K HA 0.189 4.510 4.320 0.002 0.000 0.279 175 K C 1.396 178.054 176.600 0.097 0.000 0.967 175 K CA 1.402 57.753 56.287 0.106 0.000 1.000 175 K CB 0.123 32.660 32.500 0.061 0.000 0.890 175 K HN 0.467 nan 8.250 nan 0.000 0.501 176 G N 1.895 110.732 108.800 0.062 0.000 2.268 176 G HA2 -0.231 3.731 3.960 0.002 0.000 0.240 176 G HA3 -0.231 3.731 3.960 0.002 0.000 0.240 176 G C 0.388 175.271 174.900 -0.028 0.000 1.010 176 G CA 0.070 45.189 45.100 0.031 0.000 0.618 176 G HN 0.976 nan 8.290 nan 0.000 0.516 177 G N -0.642 108.140 108.800 -0.030 0.000 2.535 177 G HA2 0.677 4.638 3.960 0.002 0.000 0.303 177 G HA3 0.677 4.638 3.960 0.002 0.000 0.303 177 G C -0.262 174.284 174.900 -0.590 0.000 1.237 177 G CA 0.707 45.594 45.100 -0.356 0.000 0.986 177 G HN 1.313 nan 8.290 nan 0.000 0.494 178 S N -1.731 113.290 115.700 -1.131 0.000 2.543 178 S HA 0.486 4.957 4.470 0.002 0.000 0.271 178 S C -1.684 172.422 174.600 -0.823 0.000 1.148 178 S CA -0.644 57.118 58.200 -0.731 0.000 0.914 178 S CB 0.792 63.710 63.200 -0.470 0.000 1.096 178 S HN 0.395 nan 8.310 nan 0.000 0.471 179 Y N 3.571 123.693 120.300 -0.296 0.000 2.393 179 Y HA 0.485 5.036 4.550 0.002 0.000 0.338 179 Y C 0.327 176.122 175.900 -0.175 0.000 1.029 179 Y CA -0.132 57.884 58.100 -0.139 0.000 1.239 179 Y CB 0.480 38.942 38.460 0.003 0.000 1.170 179 Y HN 0.449 nan 8.280 nan 0.000 0.515 180 I N 4.754 125.278 120.570 -0.076 0.000 2.382 180 I HA 0.249 4.420 4.170 0.002 0.000 0.286 180 I C -0.479 175.582 176.117 -0.093 0.000 1.002 180 I CA -0.546 60.736 61.300 -0.030 0.000 1.135 180 I CB 0.808 38.840 38.000 0.053 0.000 1.288 180 I HN 0.576 nan 8.210 nan 0.000 0.448 181 H N 5.550 124.633 119.070 0.022 0.000 2.492 181 H HA 0.651 5.208 4.556 0.002 0.000 0.345 181 H C -0.914 174.393 175.328 -0.034 0.000 1.136 181 H CA -0.662 55.316 56.048 -0.116 0.000 1.202 181 H CB 2.663 31.949 29.762 -0.792 0.000 1.524 181 H HN 0.186 nan 8.280 nan 0.000 0.506 182 V N 3.280 123.272 119.914 0.131 0.000 2.668 182 V HA 0.224 4.345 4.120 0.002 0.000 0.304 182 V C -0.565 175.523 176.094 -0.010 0.000 1.071 182 V CA -0.796 61.538 62.300 0.057 0.000 0.894 182 V CB 2.167 33.925 31.823 -0.109 0.000 1.008 182 V HN 0.713 nan 8.190 nan 0.000 0.425 183 Q N 2.732 122.596 119.800 0.107 0.000 2.337 183 Q HA 0.463 4.804 4.340 0.002 0.000 0.270 183 Q C -0.813 175.139 176.000 -0.080 0.000 1.043 183 Q CA -0.725 55.033 55.803 -0.075 0.000 0.794 183 Q CB 3.192 31.884 28.738 -0.077 0.000 1.281 183 Q HN 0.633 nan 8.270 nan 0.000 0.446 184 K N 3.050 123.321 120.400 -0.214 0.000 2.250 184 K HA 0.213 4.534 4.320 0.002 0.000 0.280 184 K C -1.419 175.137 176.600 -0.073 0.000 1.098 184 K CA -0.170 56.006 56.287 -0.185 0.000 0.916 184 K CB 0.324 32.667 32.500 -0.263 0.000 1.209 184 K HN 0.485 nan 8.250 nan 0.000 0.461 185 Y N 1.915 122.316 120.300 0.168 0.000 2.327 185 Y HA 0.301 4.853 4.550 0.002 0.000 0.336 185 Y C 0.377 176.502 175.900 0.374 0.000 1.035 185 Y CA -0.526 57.709 58.100 0.225 0.000 1.165 185 Y CB 1.683 40.275 38.460 0.220 0.000 1.181 185 Y HN 0.574 nan 8.280 nan 0.000 0.494 186 A N 4.204 127.265 122.820 0.401 0.000 2.253 186 A HA 0.422 4.744 4.320 0.002 0.000 0.316 186 A C -1.042 176.739 177.584 0.328 0.000 1.327 186 A CA -0.701 51.540 52.037 0.340 0.000 0.917 186 A CB -0.379 18.751 19.000 0.216 0.000 1.162 186 A HN 0.767 nan 8.150 nan 0.000 0.535 187 H N 1.636 120.746 119.070 0.066 0.000 2.683 187 H HA 0.159 4.716 4.556 0.002 0.000 0.339 187 H C 0.428 175.792 175.328 0.059 0.000 1.081 187 H CA -0.078 55.987 56.048 0.029 0.000 1.432 187 H CB 0.686 30.412 29.762 -0.060 0.000 1.462 187 H HN 0.641 nan 8.280 nan 0.000 0.557 188 N N 4.001 122.816 118.700 0.192 0.000 3.034 188 N HA 0.012 4.754 4.740 0.002 0.000 0.265 188 N C 0.693 176.355 175.510 0.253 0.000 1.166 188 N CA 0.072 53.236 53.050 0.191 0.000 1.081 188 N CB -0.292 38.294 38.487 0.165 0.000 1.378 188 N HN 0.599 nan 8.380 nan 0.000 0.520 189 L N 0.626 121.990 121.223 0.235 0.000 2.083 189 L HA -0.187 4.154 4.340 0.002 0.000 0.209 189 L C 2.238 179.312 176.870 0.340 0.000 1.083 189 L CA 1.194 56.208 54.840 0.291 0.000 0.752 189 L CB -0.386 41.839 42.059 0.275 0.000 0.899 189 L HN 0.468 nan 8.230 nan 0.000 0.433 190 S N -0.372 115.481 115.700 0.256 0.000 2.382 190 S HA -0.262 4.209 4.470 0.002 0.000 0.228 190 S C 1.951 176.684 174.600 0.222 0.000 1.027 190 S CA 1.265 59.600 58.200 0.224 0.000 0.991 190 S CB -0.313 62.979 63.200 0.153 0.000 0.823 190 S HN 0.368 nan 8.310 nan 0.000 0.469 191 K N 0.324 120.871 120.400 0.245 0.000 2.097 191 K HA -0.108 4.213 4.320 0.002 0.000 0.205 191 K C 2.081 178.881 176.600 0.333 0.000 1.050 191 K CA 1.196 57.651 56.287 0.279 0.000 0.938 191 K CB -0.308 32.375 32.500 0.306 0.000 0.718 191 K HN 0.679 nan 8.250 nan 0.000 0.442 192 W N 1.216 122.591 121.300 0.125 0.000 2.379 192 W HA -0.184 4.477 4.660 0.002 0.000 0.307 192 W C 1.171 177.578 176.519 -0.187 0.000 1.200 192 W CA 1.247 58.500 57.345 -0.153 0.000 1.297 192 W CB -0.245 29.038 29.460 -0.296 0.000 1.140 192 W HN 0.209 nan 8.180 nan 0.000 0.507 193 H N 0.718 119.866 119.070 0.130 0.000 2.556 193 H HA 0.101 4.659 4.556 0.002 0.000 0.268 193 H C 1.692 176.995 175.328 -0.042 0.000 0.996 193 H CA 0.729 56.791 56.048 0.024 0.000 1.157 193 H CB 0.058 29.922 29.762 0.168 0.000 1.355 193 H HN 0.227 nan 8.280 nan 0.000 0.597 194 R N 0.285 120.804 120.500 0.032 0.000 2.317 194 R HA 0.177 4.518 4.340 0.002 0.000 0.208 194 R C 0.238 176.494 176.300 -0.073 0.000 0.914 194 R CA -0.051 56.055 56.100 0.011 0.000 1.060 194 R CB 0.620 30.951 30.300 0.052 0.000 1.015 194 R HN 0.106 nan 8.270 nan 0.000 0.498 195 L N 3.373 124.458 121.223 -0.229 0.000 2.349 195 L HA 0.264 4.605 4.340 0.002 0.000 0.275 195 L C -1.912 174.832 176.870 -0.211 0.000 1.115 195 L CA -2.136 52.533 54.840 -0.285 0.000 0.820 195 L CB 0.374 42.070 42.059 -0.605 0.000 1.135 195 L HN -0.212 nan 8.230 nan 0.000 0.445 196 P HA -0.045 nan 4.420 nan 0.000 0.270 196 P C 0.629 177.878 177.300 -0.085 0.000 1.223 196 P CA -0.440 62.614 63.100 -0.075 0.000 0.785 196 P CB 0.853 32.529 31.700 -0.041 0.000 0.923 197 L N 2.511 123.716 121.223 -0.031 0.000 2.021 197 L HA -0.230 4.111 4.340 0.002 0.000 0.215 197 L C 2.359 179.253 176.870 0.041 0.000 1.074 197 L CA 2.268 57.114 54.840 0.011 0.000 0.760 197 L CB -1.095 40.980 42.059 0.027 0.000 0.889 197 L HN 0.343 nan 8.230 nan 0.000 0.433 198 K N -0.677 119.743 120.400 0.032 0.000 2.147 198 K HA -0.156 4.166 4.320 0.002 0.000 0.205 198 K C 2.063 178.691 176.600 0.046 0.000 1.049 198 K CA 1.322 57.648 56.287 0.066 0.000 0.936 198 K CB -0.038 32.491 32.500 0.049 0.000 0.722 198 K HN 0.317 nan 8.250 nan 0.000 0.446 199 K N 0.311 120.695 120.400 -0.027 0.000 2.057 199 K HA -0.154 4.167 4.320 0.002 0.000 0.206 199 K C 2.259 178.759 176.600 -0.166 0.000 1.050 199 K CA 1.561 57.803 56.287 -0.076 0.000 0.935 199 K CB -0.091 32.344 32.500 -0.107 0.000 0.715 199 K HN 0.342 nan 8.250 nan 0.000 0.439 200 Q N 0.876 120.523 119.800 -0.256 0.000 2.061 200 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 200 Q C 2.014 178.022 176.000 0.013 0.000 0.984 200 Q CA 1.602 57.213 55.803 -0.320 0.000 0.846 200 Q CB -0.068 28.586 28.738 -0.140 0.000 0.902 200 Q HN 0.388 nan 8.270 nan 0.000 0.421 201 E N 0.364 120.698 120.200 0.223 0.000 2.106 201 E HA -0.168 4.183 4.350 0.002 0.000 0.192 201 E C 1.472 178.107 176.600 0.057 0.000 0.984 201 E CA 0.969 57.552 56.400 0.305 0.000 0.806 201 E CB 0.068 30.007 29.700 0.397 0.000 0.750 201 E HN 0.310 nan 8.360 nan 0.000 0.458 202 D N 0.412 120.860 120.400 0.080 0.000 2.224 202 D HA -0.056 4.585 4.640 0.002 0.000 0.205 202 D C 1.774 178.016 176.300 -0.097 0.000 0.965 202 D CA 0.585 54.603 54.000 0.030 0.000 0.852 202 D CB 0.039 40.898 40.800 0.099 0.000 0.947 202 D HN 0.178 nan 8.370 nan 0.000 0.494 203 I N 0.008 120.524 120.570 -0.090 0.000 2.439 203 I HA -0.134 4.037 4.170 0.002 0.000 0.251 203 I C 1.916 177.953 176.117 -0.134 0.000 1.139 203 I CA 0.698 61.955 61.300 -0.073 0.000 1.438 203 I CB 0.236 38.239 38.000 0.005 0.000 1.085 203 I HN -0.063 nan 8.210 nan 0.000 0.427 204 I N -0.703 119.725 120.570 -0.236 0.000 3.081 204 I HA 0.132 4.303 4.170 0.002 0.000 0.274 204 I C 1.585 177.544 176.117 -0.262 0.000 1.178 204 I CA 0.797 61.932 61.300 -0.275 0.000 1.460 204 I CB 0.223 37.882 38.000 -0.569 0.000 1.137 204 I HN 0.304 nan 8.210 nan 0.000 0.443 205 G N 1.876 110.393 108.800 -0.472 0.000 2.131 205 G HA2 -0.208 3.754 3.960 0.002 0.000 0.223 205 G HA3 -0.208 3.754 3.960 0.002 0.000 0.223 205 G C 0.140 174.608 174.900 -0.721 0.000 0.990 205 G CA -0.303 44.319 45.100 -0.796 0.000 0.671 205 G HN 0.358 nan 8.290 nan 0.000 0.521 206 R N -0.367 119.934 120.500 -0.331 0.000 2.799 206 R HA 0.671 5.012 4.340 0.002 0.000 0.270 206 R C 0.336 176.864 176.300 0.380 0.000 1.010 206 R CA -0.379 55.797 56.100 0.126 0.000 0.916 206 R CB 0.776 31.190 30.300 0.190 0.000 1.228 206 R HN 0.360 nan 8.270 nan 0.000 0.469 207 T N -1.526 113.261 114.554 0.389 0.000 2.900 207 T HA 0.078 4.429 4.350 0.002 0.000 0.307 207 T C 0.949 175.723 174.700 0.123 0.000 1.065 207 T CA -0.408 61.859 62.100 0.277 0.000 1.105 207 T CB 1.432 70.397 68.868 0.162 0.000 0.979 207 T HN 0.670 nan 8.240 nan 0.000 0.544 208 K N 0.254 120.586 120.400 -0.113 0.000 2.005 208 K HA -0.070 4.251 4.320 0.002 0.000 0.206 208 K C 2.507 178.912 176.600 -0.326 0.000 1.044 208 K CA 0.491 56.384 56.287 -0.656 0.000 0.942 208 K CB -0.108 31.941 32.500 -0.751 0.000 0.727 208 K HN 0.523 nan 8.250 nan 0.000 0.439 209 Q N 1.176 120.878 119.800 -0.163 0.000 1.942 209 Q HA -0.135 4.206 4.340 0.002 0.000 0.203 209 Q C 1.623 177.596 176.000 -0.045 0.000 0.987 209 Q CA 1.752 57.501 55.803 -0.090 0.000 0.844 209 Q CB -0.434 28.273 28.738 -0.053 0.000 0.911 209 Q HN 0.367 nan 8.270 nan 0.000 0.423 210 D N 0.047 120.439 120.400 -0.014 0.000 2.363 210 D HA -0.061 4.580 4.640 0.002 0.000 0.220 210 D C 0.228 176.549 176.300 0.036 0.000 0.994 210 D CA 0.273 54.280 54.000 0.012 0.000 0.890 210 D CB -0.344 40.467 40.800 0.018 0.000 0.906 210 D HN 0.300 nan 8.370 nan 0.000 0.530 211 N N 0.017 118.745 118.700 0.047 0.000 2.754 211 N HA -0.204 4.537 4.740 0.002 0.000 0.248 211 N C -1.058 174.522 175.510 0.117 0.000 1.093 211 N CA 0.166 53.273 53.050 0.096 0.000 0.699 211 N CB -1.638 36.900 38.487 0.085 0.000 1.016 211 N HN 0.189 nan 8.380 nan 0.000 0.552 212 I N 0.882 121.528 120.570 0.126 0.000 2.396 212 I HA 0.080 4.251 4.170 0.002 0.000 0.289 212 I C 1.127 177.357 176.117 0.188 0.000 1.056 212 I CA -0.387 60.989 61.300 0.127 0.000 1.365 212 I CB 0.835 38.896 38.000 0.101 0.000 1.407 212 I HN 0.258 nan 8.210 nan 0.000 0.509 213 E N 5.719 126.012 120.200 0.154 0.000 2.465 213 E HA -0.045 4.306 4.350 0.002 0.000 0.260 213 E C -0.933 175.822 176.600 0.259 0.000 0.980 213 E CA -0.264 56.240 56.400 0.174 0.000 0.927 213 E CB 0.472 30.237 29.700 0.108 0.000 0.934 213 E HN 0.301 nan 8.360 nan 0.000 0.459 214 Y N 3.131 123.456 120.300 0.042 0.000 2.578 214 Y HA -0.033 4.518 4.550 0.002 0.000 0.339 214 Y C 0.762 176.673 175.900 0.018 0.000 1.231 214 Y CA -0.195 57.923 58.100 0.030 0.000 1.461 214 Y CB 0.420 38.896 38.460 0.026 0.000 1.323 214 Y HN 0.496 nan 8.280 nan 0.000 0.590 215 E N 1.146 121.410 120.200 0.105 0.000 2.465 215 E HA -0.051 4.300 4.350 0.002 0.000 0.260 215 E C 1.233 177.882 176.600 0.081 0.000 0.980 215 E CA 0.540 56.975 56.400 0.059 0.000 0.927 215 E CB 0.687 30.392 29.700 0.007 0.000 0.934 215 E HN 0.749 nan 8.360 nan 0.000 0.459 216 S N 3.237 118.973 115.700 0.060 0.000 2.387 216 S HA -0.276 4.195 4.470 0.002 0.000 0.230 216 S C 1.421 176.048 174.600 0.045 0.000 1.035 216 S CA 1.757 59.988 58.200 0.052 0.000 1.014 216 S CB -0.326 62.891 63.200 0.028 0.000 0.836 216 S HN 0.655 nan 8.310 nan 0.000 0.466 217 E N 0.934 121.152 120.200 0.031 0.000 2.331 217 E HA -0.179 4.173 4.350 0.002 0.000 0.199 217 E C 1.035 177.652 176.600 0.029 0.000 1.008 217 E CA 1.385 57.798 56.400 0.021 0.000 0.843 217 E CB -0.330 29.375 29.700 0.008 0.000 0.761 217 E HN 0.582 nan 8.360 nan 0.000 0.507 218 D N 0.823 121.254 120.400 0.052 0.000 2.388 218 D HA 0.045 4.686 4.640 0.002 0.000 0.208 218 D C -0.029 176.389 176.300 0.196 0.000 1.035 218 D CA 0.075 54.118 54.000 0.072 0.000 0.875 218 D CB 0.291 41.077 40.800 -0.023 0.000 0.984 218 D HN 0.095 nan 8.370 nan 0.000 0.508 219 K N 3.344 123.869 120.400 0.208 0.000 2.402 219 K HA 0.047 4.368 4.320 0.002 0.000 0.279 219 K C -2.279 174.359 176.600 0.062 0.000 1.082 219 K CA -0.777 55.605 56.287 0.159 0.000 1.080 219 K CB 0.330 32.868 32.500 0.064 0.000 0.899 219 K HN 0.087 nan 8.250 nan 0.000 0.469 220 P HA -0.017 nan 4.420 nan 0.000 0.271 220 P C 0.335 177.587 177.300 -0.080 0.000 1.218 220 P CA -0.168 62.913 63.100 -0.031 0.000 0.780 220 P CB 0.650 32.316 31.700 -0.058 0.000 0.901 221 L N 1.849 123.019 121.223 -0.088 0.000 2.275 221 L HA -0.104 4.237 4.340 0.002 0.000 0.215 221 L C 2.299 179.079 176.870 -0.151 0.000 1.119 221 L CA 2.056 56.839 54.840 -0.095 0.000 0.790 221 L CB -1.463 40.554 42.059 -0.070 0.000 0.919 221 L HN 0.481 nan 8.230 nan 0.000 0.443 222 T N -4.326 110.079 114.554 -0.249 0.000 3.100 222 T HA 0.070 4.421 4.350 0.002 0.000 0.253 222 T C 0.988 175.519 174.700 -0.283 0.000 1.118 222 T CA 0.239 62.097 62.100 -0.404 0.000 1.058 222 T CB -0.470 67.823 68.868 -0.959 0.000 0.953 222 T HN 0.306 nan 8.240 nan 0.000 0.515 223 S N 0.736 116.318 115.700 -0.195 0.000 2.572 223 S HA 0.115 4.586 4.470 0.002 0.000 0.279 223 S C 0.987 175.531 174.600 -0.093 0.000 1.341 223 S CA -0.253 57.861 58.200 -0.143 0.000 1.043 223 S CB 0.833 63.932 63.200 -0.169 0.000 0.887 223 S HN 0.432 nan 8.310 nan 0.000 0.516 224 H N 2.325 121.291 119.070 -0.172 0.000 2.353 224 H HA -0.016 4.541 4.556 0.002 0.000 0.300 224 H C 1.622 176.875 175.328 -0.126 0.000 1.090 224 H CA 2.216 58.170 56.048 -0.156 0.000 1.327 224 H CB -0.189 29.462 29.762 -0.186 0.000 1.383 224 H HN 0.741 nan 8.280 nan 0.000 0.508 225 I N -0.288 120.183 120.570 -0.165 0.000 2.315 225 I HA -0.213 3.958 4.170 0.002 0.000 0.248 225 I C 2.114 178.133 176.117 -0.163 0.000 1.117 225 I CA 1.396 62.587 61.300 -0.181 0.000 1.404 225 I CB -0.152 37.787 38.000 -0.102 0.000 1.071 225 I HN 0.173 nan 8.210 nan 0.000 0.419 226 K N 1.107 121.426 120.400 -0.134 0.000 2.097 226 K HA -0.221 4.100 4.320 0.002 0.000 0.205 226 K C 2.163 178.695 176.600 -0.114 0.000 1.050 226 K CA 1.514 57.740 56.287 -0.101 0.000 0.938 226 K CB -0.198 32.251 32.500 -0.085 0.000 0.718 226 K HN 0.102 nan 8.250 nan 0.000 0.442 227 R N -0.936 119.474 120.500 -0.150 0.000 2.161 227 R HA 0.139 4.481 4.340 0.002 0.000 0.213 227 R C 1.544 177.743 176.300 -0.169 0.000 1.055 227 R CA 0.836 56.856 56.100 -0.133 0.000 0.996 227 R CB 0.226 30.458 30.300 -0.113 0.000 0.901 227 R HN 0.064 nan 8.270 nan 0.000 0.456 228 V N 0.585 120.340 119.914 -0.265 0.000 3.307 228 V HA 0.114 4.235 4.120 0.002 0.000 0.253 228 V C -0.191 175.810 176.094 -0.155 0.000 1.149 228 V CA 0.299 62.446 62.300 -0.255 0.000 1.112 228 V CB -0.087 31.471 31.823 -0.441 0.000 0.777 228 V HN 0.185 nan 8.190 nan 0.000 0.464 229 N N 1.848 120.468 118.700 -0.134 0.000 2.500 229 N HA 0.515 5.256 4.740 0.002 0.000 0.236 229 N C -0.705 174.761 175.510 -0.073 0.000 1.022 229 N CA 0.198 53.199 53.050 -0.082 0.000 0.935 229 N CB 1.138 39.588 38.487 -0.062 0.000 1.147 229 N HN 0.303 nan 8.380 nan 0.000 0.512 230 L N 1.165 122.342 121.223 -0.077 0.000 2.271 230 L HA 0.623 4.964 4.340 0.002 0.000 0.265 230 L C 0.176 176.997 176.870 -0.082 0.000 1.013 230 L CA -0.892 53.899 54.840 -0.081 0.000 0.820 230 L CB 1.618 43.618 42.059 -0.098 0.000 1.352 230 L HN 0.139 nan 8.230 nan 0.000 0.443 231 K N 0.221 120.574 120.400 -0.077 0.000 2.535 231 K HA 0.282 4.603 4.320 0.002 0.000 0.251 231 K C -1.545 175.015 176.600 -0.066 0.000 0.942 231 K CA -0.894 55.352 56.287 -0.067 0.000 0.798 231 K CB 2.244 34.718 32.500 -0.043 0.000 1.267 231 K HN 0.618 nan 8.250 nan 0.000 0.434 232 D N 0.885 121.247 120.400 -0.063 0.000 2.274 232 D HA -0.102 4.540 4.640 0.002 0.000 0.256 232 D C 0.939 177.218 176.300 -0.034 0.000 1.274 232 D CA -0.108 53.862 54.000 -0.049 0.000 0.998 232 D CB 0.437 41.219 40.800 -0.030 0.000 1.139 232 D HN 0.662 nan 8.370 nan 0.000 0.540 233 E N -1.021 119.163 120.200 -0.026 0.000 2.187 233 E HA -0.245 4.106 4.350 0.002 0.000 0.199 233 E C 0.426 177.016 176.600 -0.017 0.000 1.004 233 E CA 1.241 57.628 56.400 -0.022 0.000 0.813 233 E CB -0.039 29.650 29.700 -0.018 0.000 0.736 233 E HN 0.336 nan 8.360 nan 0.000 0.468 234 N N -0.871 117.822 118.700 -0.012 0.000 2.279 234 N HA 0.100 4.841 4.740 0.002 0.000 0.226 234 N C 0.461 175.966 175.510 -0.009 0.000 1.126 234 N CA 0.758 53.804 53.050 -0.008 0.000 0.846 234 N CB 1.096 39.583 38.487 -0.001 0.000 1.050 234 N HN 0.244 nan 8.380 nan 0.000 0.502 235 G N 1.152 109.943 108.800 -0.015 0.000 2.187 235 G HA2 -0.348 3.613 3.960 0.002 0.000 0.261 235 G HA3 -0.348 3.613 3.960 0.002 0.000 0.261 235 G C 0.170 175.062 174.900 -0.013 0.000 1.000 235 G CA 0.537 45.627 45.100 -0.016 0.000 0.718 235 G HN 0.472 nan 8.290 nan 0.000 0.519 236 K N 0.679 121.073 120.400 -0.010 0.000 2.174 236 K HA 0.508 4.829 4.320 0.002 0.000 0.275 236 K C 0.539 177.130 176.600 -0.015 0.000 1.015 236 K CA -0.363 55.923 56.287 -0.002 0.000 0.933 236 K CB 0.476 32.984 32.500 0.014 0.000 1.025 236 K HN 0.040 nan 8.250 nan 0.000 0.463 237 S N 2.311 118.009 115.700 -0.003 0.000 2.515 237 S HA 0.043 4.514 4.470 0.002 0.000 0.285 237 S C -0.094 174.478 174.600 -0.046 0.000 1.265 237 S CA -0.465 57.726 58.200 -0.015 0.000 1.079 237 S CB -0.008 63.203 63.200 0.017 0.000 0.877 237 S HN 0.401 nan 8.310 nan 0.000 0.493 238 I N 4.434 124.924 120.570 -0.133 0.000 2.347 238 I HA 0.209 4.380 4.170 0.002 0.000 0.294 238 I C 0.631 176.616 176.117 -0.220 0.000 1.090 238 I CA -0.474 60.622 61.300 -0.341 0.000 1.314 238 I CB -0.348 37.394 38.000 -0.429 0.000 1.423 238 I HN 0.732 nan 8.210 nan 0.000 0.503 239 E N 5.293 125.451 120.200 -0.071 0.000 2.221 239 E HA 0.756 5.107 4.350 0.002 0.000 0.268 239 E C -0.517 176.225 176.600 0.237 0.000 0.933 239 E CA -0.644 55.818 56.400 0.104 0.000 0.809 239 E CB 2.690 32.472 29.700 0.137 0.000 1.190 239 E HN 0.715 nan 8.360 nan 0.000 0.406 240 I N -1.646 119.036 120.570 0.185 0.000 3.239 240 I HA 0.527 4.699 4.170 0.002 0.000 0.314 240 I C -1.259 174.927 176.117 0.115 0.000 1.126 240 I CA -1.400 60.014 61.300 0.190 0.000 0.973 240 I CB 1.394 39.548 38.000 0.257 0.000 1.252 240 I HN 0.286 nan 8.210 nan 0.000 0.463 241 L N 2.894 124.162 121.223 0.074 0.000 2.301 241 L HA 0.536 4.878 4.340 0.002 0.000 0.278 241 L C -0.346 176.525 176.870 0.001 0.000 1.022 241 L CA -0.242 54.617 54.840 0.032 0.000 0.854 241 L CB 0.607 42.665 42.059 -0.002 0.000 1.226 241 L HN 0.558 nan 8.230 nan 0.000 0.429 242 R N 3.614 124.110 120.500 -0.006 0.000 2.491 242 R HA 0.279 4.621 4.340 0.002 0.000 0.283 242 R C 0.020 176.282 176.300 -0.063 0.000 1.072 242 R CA -0.158 55.879 56.100 -0.105 0.000 1.048 242 R CB 0.647 30.890 30.300 -0.094 0.000 0.983 242 R HN 0.564 nan 8.270 nan 0.000 0.450 243 Q N 0.934 120.682 119.800 -0.086 0.000 2.135 243 Q HA 0.154 4.495 4.340 0.002 0.000 0.231 243 Q C -0.272 175.759 176.000 0.052 0.000 0.817 243 Q CA -0.036 55.778 55.803 0.020 0.000 1.073 243 Q CB 1.284 30.056 28.738 0.057 0.000 1.176 243 Q HN 0.571 nan 8.270 nan 0.000 0.478 247 Y N -0.958 119.157 120.300 -0.308 0.000 2.670 247 Y HA 0.765 5.316 4.550 0.002 0.000 0.334 247 Y C 0.055 176.072 175.900 0.195 0.000 1.185 247 Y CA -0.098 58.025 58.100 0.039 0.000 1.053 247 Y CB 1.098 39.635 38.460 0.128 0.000 1.298 247 Y HN 1.093 nan 8.280 nan 0.000 0.459 248 G N 0.960 109.850 108.800 0.151 0.000 2.582 248 G HA2 0.433 4.394 3.960 0.002 0.000 0.222 248 G HA3 0.433 4.394 3.960 0.002 0.000 0.222 248 G C -0.597 174.324 174.900 0.034 0.000 1.311 248 G CA 0.098 45.157 45.100 -0.069 0.000 0.915 248 G HN 2.163 nan 8.290 nan 0.000 0.528 249 S N -2.148 113.537 115.700 -0.024 0.000 2.819 249 S HA 0.700 5.171 4.470 0.002 0.000 0.299 249 S C 1.339 175.925 174.600 -0.023 0.000 1.192 249 S CA 0.128 58.323 58.200 -0.007 0.000 0.847 249 S CB 0.855 64.068 63.200 0.022 0.000 1.224 249 S HN 1.281 nan 8.310 nan 0.000 0.537 250 L N 1.300 122.518 121.223 -0.009 0.000 2.079 250 L HA -0.085 4.256 4.340 0.002 0.000 0.210 250 L C 2.489 179.363 176.870 0.008 0.000 1.081 250 L CA 1.460 56.299 54.840 -0.001 0.000 0.752 250 L CB -0.596 41.466 42.059 0.005 0.000 0.896 250 L HN 0.704 nan 8.230 nan 0.000 0.433 251 K N -0.136 120.274 120.400 0.016 0.000 2.147 251 K HA -0.097 4.224 4.320 0.002 0.000 0.205 251 K C 0.605 177.224 176.600 0.032 0.000 1.049 251 K CA 0.852 57.155 56.287 0.028 0.000 0.936 251 K CB 0.035 32.556 32.500 0.037 0.000 0.722 251 K HN 0.279 nan 8.250 nan 0.000 0.446 252 E N 0.484 120.693 120.200 0.015 0.000 2.830 252 E HA 0.004 4.355 4.350 0.002 0.000 0.333 252 E C -1.894 174.631 176.600 -0.125 0.000 0.974 252 E CA -0.364 56.042 56.400 0.010 0.000 0.819 252 E CB 1.054 30.805 29.700 0.086 0.000 1.293 252 E HN 0.202 nan 8.360 nan 0.000 0.419 253 Q N 2.742 122.409 119.800 -0.222 0.000 2.456 253 Q HA 0.890 5.231 4.340 0.002 0.000 0.284 253 Q C -0.387 175.304 176.000 -0.514 0.000 1.061 253 Q CA -0.551 54.922 55.803 -0.549 0.000 0.799 253 Q CB 2.726 31.277 28.738 -0.310 0.000 1.445 253 Q HN 0.655 nan 8.270 nan 0.000 0.411 254 G N 0.235 108.567 108.800 -0.780 0.000 2.600 254 G HA2 0.335 4.297 3.960 0.002 0.000 0.103 254 G HA3 0.335 4.297 3.960 0.002 0.000 0.103 254 G C -2.118 172.603 174.900 -0.298 0.000 1.090 254 G CA -0.055 44.687 45.100 -0.598 0.000 1.090 254 G HN 0.606 nan 8.290 nan 0.000 0.500 258 I N 4.985 125.286 120.570 -0.449 0.000 2.439 258 I HA 0.375 4.546 4.170 0.002 0.000 0.285 258 I C -0.561 175.324 176.117 -0.386 0.000 1.021 258 I CA -0.679 60.471 61.300 -0.249 0.000 1.091 258 I CB 1.969 39.927 38.000 -0.071 0.000 1.242 258 I HN 0.519 nan 8.210 nan 0.000 0.439 259 S N 4.601 120.204 115.700 -0.162 0.000 2.475 259 S HA 0.723 5.194 4.470 0.002 0.000 0.298 259 S C -0.275 174.346 174.600 0.034 0.000 1.119 259 S CA -0.353 57.843 58.200 -0.006 0.000 1.085 259 S CB 1.071 64.460 63.200 0.316 0.000 1.028 259 S HN 0.681 nan 8.310 nan 0.000 0.489 260 T N 1.290 115.854 114.554 0.017 0.000 2.876 260 T HA 0.759 5.110 4.350 0.002 0.000 0.289 260 T C -0.664 174.051 174.700 0.024 0.000 1.014 260 T CA -0.750 61.330 62.100 -0.034 0.000 0.986 260 T CB 0.956 69.745 68.868 -0.133 0.000 1.021 260 T HN 0.823 nan 8.240 nan 0.000 0.458 261 C N 2.631 121.948 119.300 0.028 0.000 3.292 261 C HA 0.465 4.926 4.460 0.002 0.000 0.368 261 C C 1.576 176.621 174.990 0.092 0.000 1.141 261 C CA -0.634 58.422 59.018 0.063 0.000 1.194 261 C CB 1.204 29.023 27.740 0.131 0.000 1.533 261 C HN 1.147 nan 8.230 nan 0.000 0.532 262 R N 0.700 121.214 120.500 0.023 0.000 2.096 262 R HA -0.104 4.237 4.340 0.002 0.000 0.240 262 R C 0.933 177.310 176.300 0.129 0.000 1.139 262 R CA 2.050 58.188 56.100 0.065 0.000 0.952 262 R CB -0.217 30.056 30.300 -0.044 0.000 0.854 262 R HN 0.766 nan 8.270 nan 0.000 0.436 263 T N -0.550 113.910 114.554 -0.156 0.000 2.912 263 T HA 0.295 4.646 4.350 0.002 0.000 0.288 263 T C -2.246 172.260 174.700 -0.323 0.000 1.030 263 T CA -2.406 59.466 62.100 -0.380 0.000 1.020 263 T CB 2.010 70.647 68.868 -0.384 0.000 1.056 263 T HN -0.023 nan 8.240 nan 0.000 0.480 264 P HA 0.171 nan 4.420 nan 0.000 0.255 264 P C 0.177 177.513 177.300 0.059 0.000 1.248 264 P CA 0.357 63.442 63.100 -0.024 0.000 0.807 264 P CB -0.055 31.598 31.700 -0.079 0.000 1.150 265 D N -2.936 117.448 120.400 -0.027 0.000 2.369 265 D HA -0.069 4.572 4.640 0.002 0.000 0.211 265 D C 1.603 177.980 176.300 0.129 0.000 1.077 265 D CA -0.062 53.951 54.000 0.022 0.000 0.842 265 D CB -0.873 39.912 40.800 -0.026 0.000 0.947 265 D HN 0.191 nan 8.370 nan 0.000 0.509 266 H N -0.679 118.403 119.070 0.021 0.000 2.321 266 H HA -0.082 4.475 4.556 0.002 0.000 0.300 266 H C 1.431 176.798 175.328 0.065 0.000 1.087 266 H CA 1.205 57.277 56.048 0.041 0.000 1.319 266 H CB -0.061 29.745 29.762 0.072 0.000 1.379 266 H HN 0.200 nan 8.280 nan 0.000 0.501 267 F N 2.114 122.137 119.950 0.122 0.000 2.095 267 F HA -0.204 4.324 4.527 0.002 0.000 0.298 267 F C 2.356 178.108 175.800 -0.080 0.000 1.104 267 F CA 1.554 59.574 58.000 0.033 0.000 1.232 267 F CB -0.257 38.721 39.000 -0.037 0.000 0.987 267 F HN 0.076 nan 8.300 nan 0.000 0.475 268 E N 0.260 120.361 120.200 -0.164 0.000 2.033 268 E HA -0.198 4.154 4.350 0.002 0.000 0.199 268 E C 1.273 177.740 176.600 -0.220 0.000 1.011 268 E CA 1.515 57.761 56.400 -0.257 0.000 0.815 268 E CB -0.191 29.439 29.700 -0.116 0.000 0.755 268 E HN 0.121 nan 8.360 nan 0.000 0.451 272 H N 0.510 119.486 119.070 -0.158 0.000 2.352 272 H HA 0.040 4.597 4.556 0.002 0.000 0.299 272 H C 1.387 176.747 175.328 0.053 0.000 1.097 272 H CA 1.713 57.781 56.048 0.034 0.000 1.311 272 H CB 0.155 29.931 29.762 0.024 0.000 1.377 272 H HN 0.523 nan 8.280 nan 0.000 0.504 276 F N 2.056 121.836 119.950 -0.284 0.000 2.456 276 F HA 0.519 5.047 4.527 0.002 0.000 0.298 276 F C 1.716 177.472 175.800 -0.073 0.000 1.104 276 F CA 1.652 59.498 58.000 -0.256 0.000 1.435 276 F CB -0.216 38.468 39.000 -0.526 0.000 1.078 276 F HN 0.564 nan 8.300 nan 0.000 0.546 277 G N 0.920 109.800 108.800 0.132 0.000 2.527 277 G HA2 -0.290 3.672 3.960 0.002 0.000 0.227 277 G HA3 -0.290 3.672 3.960 0.002 0.000 0.227 277 G C 0.048 175.035 174.900 0.145 0.000 1.291 277 G CA 0.040 45.228 45.100 0.146 0.000 0.904 277 G HN 0.303 nan 8.290 nan 0.000 0.577 278 D N 0.723 121.184 120.400 0.101 0.000 2.328 278 D HA 0.391 5.032 4.640 0.002 0.000 0.221 278 D C 1.803 178.142 176.300 0.065 0.000 1.072 278 D CA 1.260 55.300 54.000 0.067 0.000 0.850 278 D CB -0.169 40.648 40.800 0.029 0.000 0.922 278 D HN 2.272 nan 8.370 nan 0.000 0.516 279 G N 0.177 109.031 108.800 0.091 0.000 2.267 279 G HA2 -0.308 3.653 3.960 0.002 0.000 0.257 279 G HA3 -0.308 3.653 3.960 0.002 0.000 0.257 279 G C 1.010 175.942 174.900 0.053 0.000 0.998 279 G CA 0.310 45.450 45.100 0.068 0.000 0.620 279 G HN 0.915 nan 8.290 nan 0.000 0.529 280 A N -0.147 122.703 122.820 0.050 0.000 2.500 280 A HA 0.667 4.988 4.320 0.002 0.000 0.267 280 A C 2.177 179.794 177.584 0.056 0.000 1.290 280 A CA 1.558 53.620 52.037 0.042 0.000 0.928 280 A CB -0.323 18.692 19.000 0.026 0.000 1.066 280 A HN 2.400 nan 8.150 nan 0.000 0.516 281 G N -0.282 108.568 108.800 0.084 0.000 2.213 281 G HA2 -0.203 3.758 3.960 0.002 0.000 0.226 281 G HA3 -0.203 3.758 3.960 0.002 0.000 0.226 281 G C -0.148 174.845 174.900 0.155 0.000 0.992 281 G CA -0.110 45.059 45.100 0.116 0.000 0.632 281 G HN 0.429 nan 8.290 nan 0.000 0.511 282 N N 2.182 120.937 118.700 0.092 0.000 2.420 282 N HA 0.338 5.080 4.740 0.002 0.000 0.249 282 N C 0.241 175.785 175.510 0.056 0.000 1.033 282 N CA 0.077 53.144 53.050 0.029 0.000 0.944 282 N CB 0.478 38.939 38.487 -0.043 0.000 1.113 282 N HN 0.773 nan 8.380 nan 0.000 0.502 283 H N -0.468 118.650 119.070 0.081 0.000 2.649 283 H HA 0.326 4.883 4.556 0.002 0.000 0.337 283 H C -0.897 174.472 175.328 0.069 0.000 1.282 283 H CA -0.655 55.428 56.048 0.059 0.000 1.333 283 H CB 0.858 30.648 29.762 0.047 0.000 1.787 283 H HN 0.196 nan 8.280 nan 0.000 0.632 284 D N 0.020 120.495 120.400 0.126 0.000 2.374 284 D HA 0.042 4.683 4.640 0.002 0.000 0.240 284 D C 0.620 176.924 176.300 0.007 0.000 1.229 284 D CA -0.021 53.999 54.000 0.033 0.000 0.895 284 D CB -0.403 40.431 40.800 0.056 0.000 1.046 284 D HN 0.509 nan 8.370 nan 0.000 0.498 285 H N 2.242 121.097 119.070 -0.358 0.000 2.561 285 H HA -0.056 4.502 4.556 0.002 0.000 0.278 285 H C 1.017 176.159 175.328 -0.309 0.000 1.014 285 H CA -0.462 55.165 56.048 -0.702 0.000 1.211 285 H CB 0.515 30.022 29.762 -0.424 0.000 1.365 285 H HN 0.321 nan 8.280 nan 0.000 0.594 289 F N 0.523 120.530 119.950 0.096 0.000 2.798 289 F HA 0.320 4.849 4.527 0.002 0.000 0.328 289 F C 0.598 176.346 175.800 -0.087 0.000 1.098 289 F CA 0.244 58.280 58.000 0.060 0.000 1.172 289 F CB 1.945 41.057 39.000 0.187 0.000 1.072 289 F HN -0.110 nan 8.300 nan 0.000 0.555 290 T N -0.576 113.979 114.554 0.002 0.000 2.853 290 T HA 0.630 4.981 4.350 0.002 0.000 0.311 290 T C -1.230 173.524 174.700 0.090 0.000 1.307 290 T CA -0.434 61.645 62.100 -0.035 0.000 1.019 290 T CB 1.417 70.085 68.868 -0.333 0.000 1.264 290 T HN -0.149 nan 8.240 nan 0.000 0.497 291 S N 1.901 117.692 115.700 0.153 0.000 2.647 291 S HA 0.691 5.162 4.470 0.002 0.000 0.300 291 S C -0.291 174.334 174.600 0.041 0.000 1.129 291 S CA -0.675 57.583 58.200 0.098 0.000 1.029 291 S CB 1.515 64.744 63.200 0.048 0.000 1.007 291 S HN 1.009 nan 8.310 nan 0.000 0.484 292 A N 3.560 126.299 122.820 -0.135 0.000 2.410 292 A HA 0.422 4.743 4.320 0.002 0.000 0.292 292 A C 0.846 178.293 177.584 -0.227 0.000 1.232 292 A CA -0.356 51.403 52.037 -0.463 0.000 0.893 292 A CB -0.475 18.133 19.000 -0.654 0.000 1.131 292 A HN 0.948 nan 8.150 nan 0.000 0.530 293 L N 2.266 123.387 121.223 -0.169 0.000 2.375 293 L HA 0.099 4.440 4.340 0.002 0.000 0.215 293 L C 1.270 178.055 176.870 -0.142 0.000 1.108 293 L CA 1.085 55.864 54.840 -0.102 0.000 0.830 293 L CB -0.458 41.582 42.059 -0.032 0.000 0.959 293 L HN 0.840 nan 8.230 nan 0.000 0.457 294 T N -2.768 111.657 114.554 -0.214 0.000 2.864 294 T HA 0.746 5.097 4.350 0.002 0.000 0.299 294 T C -0.418 174.015 174.700 -0.445 0.000 1.166 294 T CA -0.496 61.448 62.100 -0.261 0.000 1.007 294 T CB 2.500 71.281 68.868 -0.146 0.000 1.219 294 T HN 0.023 nan 8.240 nan 0.000 0.506 295 G N 0.292 108.678 108.800 -0.691 0.000 2.734 295 G HA2 0.566 4.527 3.960 0.002 0.000 0.293 295 G HA3 0.566 4.527 3.960 0.002 0.000 0.293 295 G C -1.370 172.765 174.900 -1.276 0.000 1.422 295 G CA -0.719 43.468 45.100 -1.521 0.000 1.177 295 G HN 0.827 nan 8.290 nan 0.000 0.565 296 S N 0.104 115.385 115.700 -0.699 0.000 2.548 296 S HA 0.735 5.206 4.470 0.002 0.000 0.276 296 S C -0.507 173.994 174.600 -0.166 0.000 1.129 296 S CA -0.674 57.318 58.200 -0.347 0.000 0.931 296 S CB 1.961 65.050 63.200 -0.185 0.000 1.068 296 S HN 0.859 nan 8.310 nan 0.000 0.480 297 S N 2.317 117.821 115.700 -0.325 0.000 2.437 297 S HA 0.857 5.328 4.470 0.002 0.000 0.305 297 S C -1.293 172.931 174.600 -0.627 0.000 1.109 297 S CA -0.438 57.572 58.200 -0.315 0.000 1.099 297 S CB -0.074 63.110 63.200 -0.026 0.000 1.004 297 S HN 0.444 nan 8.310 nan 0.000 0.475 298 F N 2.660 122.603 119.950 -0.013 0.000 2.675 298 F HA 0.645 5.173 4.527 0.002 0.000 0.324 298 F C -0.748 175.099 175.800 0.077 0.000 1.106 298 F CA -1.149 56.925 58.000 0.123 0.000 0.970 298 F CB 1.172 40.310 39.000 0.230 0.000 1.385 298 F HN 0.540 nan 8.300 nan 0.000 0.489 299 F N 1.188 121.241 119.950 0.171 0.000 2.507 299 F HA 0.758 5.286 4.527 0.002 0.000 0.325 299 F C -0.600 175.233 175.800 0.055 0.000 1.116 299 F CA -1.011 56.917 58.000 -0.119 0.000 0.930 299 F CB 1.465 40.178 39.000 -0.478 0.000 1.146 299 F HN 0.527 nan 8.300 nan 0.000 0.447 300 A N 7.894 130.395 122.820 -0.531 0.000 2.444 300 A HA 0.606 4.927 4.320 0.002 0.000 0.332 300 A C -2.698 174.641 177.584 -0.407 0.000 1.430 300 A CA -1.657 50.179 52.037 -0.334 0.000 0.975 300 A CB -0.514 18.130 19.000 -0.595 0.000 1.147 300 A HN 0.470 nan 8.150 nan 0.000 0.524 301 P HA 0.115 nan 4.420 nan 0.000 0.271 301 P C 0.542 177.925 177.300 0.139 0.000 1.233 301 P CA -0.148 63.101 63.100 0.248 0.000 0.789 301 P CB 0.575 32.577 31.700 0.502 0.000 0.951 302 S N 1.093 116.902 115.700 0.181 0.000 2.573 302 S HA -0.013 4.458 4.470 0.002 0.000 0.277 302 S C 1.213 175.926 174.600 0.187 0.000 1.346 302 S CA -0.423 57.862 58.200 0.143 0.000 1.034 302 S CB -0.206 63.074 63.200 0.133 0.000 0.879 302 S HN 0.391 nan 8.310 nan 0.000 0.528 303 L N 1.552 122.852 121.223 0.128 0.000 2.043 303 L HA -0.102 4.240 4.340 0.002 0.000 0.212 303 L C 1.610 178.527 176.870 0.078 0.000 1.075 303 L CA 2.222 57.117 54.840 0.092 0.000 0.752 303 L CB -1.290 40.750 42.059 -0.030 0.000 0.891 303 L HN 0.834 nan 8.230 nan 0.000 0.432 304 D N -1.392 119.045 120.400 0.060 0.000 2.178 304 D HA -0.202 4.439 4.640 0.002 0.000 0.202 304 D C 1.860 178.194 176.300 0.056 0.000 0.974 304 D CA 1.354 55.368 54.000 0.024 0.000 0.841 304 D CB -0.269 40.533 40.800 0.004 0.000 0.953 304 D HN 0.425 nan 8.370 nan 0.000 0.478 305 F N 1.259 121.221 119.950 0.020 0.000 2.102 305 F HA -0.023 4.505 4.527 0.002 0.000 0.298 305 F C 0.839 176.725 175.800 0.142 0.000 1.105 305 F CA 0.825 58.847 58.000 0.037 0.000 1.239 305 F CB -0.248 38.802 39.000 0.083 0.000 0.991 305 F HN -0.168 nan 8.300 nan 0.000 0.474 309 F N 2.494 122.390 119.950 -0.092 0.000 2.610 309 F HA 0.385 4.913 4.527 0.002 0.000 0.355 309 F C -0.019 175.757 175.800 -0.041 0.000 1.140 309 F CA -0.969 56.995 58.000 -0.060 0.000 1.037 309 F CB 1.049 40.024 39.000 -0.041 0.000 1.287 309 F HN 0.036 nan 8.300 nan 0.000 0.457 310 D N 0.690 121.138 120.400 0.078 0.000 2.325 310 D HA 0.455 5.096 4.640 0.002 0.000 0.262 310 D C 0.807 177.163 176.300 0.093 0.000 1.263 310 D CA 0.319 54.354 54.000 0.059 0.000 1.020 310 D CB -0.220 40.588 40.800 0.014 0.000 1.117 310 D HN 0.832 nan 8.370 nan 0.000 0.545 311 N N 0.000 118.730 118.700 0.050 0.000 1.763 311 N HA 0.000 4.741 4.740 0.002 0.000 0.220 311 N CA 0.000 53.075 53.050 0.042 0.000 0.885 311 N CB 0.000 38.515 38.487 0.047 0.000 1.341 311 N HN 0.000 nan 8.380 nan 0.000 0.667