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 2zvl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNXDTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYScVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI ScAKDGVKFS ASGELGNGNI KLSQXXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 F N 2.703 122.565 119.950 -0.146 0.000 2.520 2 F HA 0.800 5.328 4.527 0.001 0.000 0.322 2 F C -0.873 174.785 175.800 -0.236 0.000 1.103 2 F CA -0.645 57.220 58.000 -0.224 0.000 0.926 2 F CB 1.463 40.335 39.000 -0.213 0.000 1.154 2 F HN 0.683 nan 8.300 nan 0.000 0.453 3 E N 3.956 123.655 120.200 -0.836 0.000 2.321 3 E HA 0.716 5.066 4.350 0.001 0.000 0.281 3 E C -2.130 173.882 176.600 -0.981 0.000 0.910 3 E CA -0.767 55.119 56.400 -0.857 0.000 0.770 3 E CB 1.766 31.226 29.700 -0.400 0.000 1.225 3 E HN 0.918 nan 8.360 nan 0.000 0.417 4 A N 4.713 126.987 122.820 -0.911 0.000 2.446 4 A HA 0.536 4.856 4.320 0.001 0.000 0.282 4 A C -1.191 176.305 177.584 -0.146 0.000 1.102 4 A CA -0.684 50.992 52.037 -0.603 0.000 0.737 4 A CB 1.111 19.635 19.000 -0.793 0.000 1.212 4 A HN 0.561 nan 8.150 nan 0.000 0.434 5 R N 2.888 123.445 120.500 0.094 0.000 2.295 5 R HA 0.653 4.994 4.340 0.001 0.000 0.324 5 R C -1.834 174.684 176.300 0.363 0.000 0.968 5 R CA -0.577 55.628 56.100 0.175 0.000 0.837 5 R CB 0.969 31.320 30.300 0.085 0.000 1.133 5 R HN 0.626 nan 8.270 nan 0.000 0.450 6 L N 5.832 127.240 121.223 0.309 0.000 2.325 6 L HA 0.283 4.624 4.340 0.001 0.000 0.281 6 L C 0.197 177.114 176.870 0.078 0.000 1.004 6 L CA -0.299 54.650 54.840 0.180 0.000 0.823 6 L CB 2.114 44.257 42.059 0.140 0.000 1.236 6 L HN 0.603 nan 8.230 nan 0.000 0.415 7 V N 2.602 122.535 119.914 0.031 0.000 2.323 7 V HA -0.066 4.054 4.120 0.001 0.000 0.244 7 V C 1.085 177.182 176.094 0.005 0.000 1.041 7 V CA 1.178 63.492 62.300 0.024 0.000 1.025 7 V CB -0.565 31.266 31.823 0.013 0.000 0.656 7 V HN 0.820 nan 8.190 nan 0.000 0.451 8 Q N 0.402 120.189 119.800 -0.021 0.000 2.553 8 Q HA 0.276 4.616 4.340 0.001 0.000 0.221 8 Q C 1.408 177.392 176.000 -0.027 0.000 1.219 8 Q CA 0.168 55.955 55.803 -0.027 0.000 0.955 8 Q CB 0.795 29.510 28.738 -0.039 0.000 1.399 8 Q HN 0.535 nan 8.270 nan 0.000 0.551 9 G N 0.789 109.577 108.800 -0.020 0.000 2.432 9 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 9 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 9 G C 1.493 176.364 174.900 -0.049 0.000 1.135 9 G CA 0.924 46.006 45.100 -0.029 0.000 0.767 9 G HN 0.668 nan 8.290 nan 0.000 0.550 10 S N 0.904 116.573 115.700 -0.051 0.000 2.413 10 S HA -0.230 4.240 4.470 0.001 0.000 0.237 10 S C 2.234 176.817 174.600 -0.027 0.000 1.044 10 S CA 1.462 59.635 58.200 -0.046 0.000 1.024 10 S CB -0.463 62.715 63.200 -0.036 0.000 0.829 10 S HN 0.363 nan 8.310 nan 0.000 0.475 11 I N 0.503 121.061 120.570 -0.021 0.000 2.163 11 I HA -0.137 4.033 4.170 0.001 0.000 0.243 11 I C 2.508 178.639 176.117 0.022 0.000 1.085 11 I CA 1.136 62.430 61.300 -0.009 0.000 1.347 11 I CB -0.333 37.648 38.000 -0.031 0.000 1.044 11 I HN 0.282 nan 8.210 nan 0.000 0.408 12 L N 0.646 121.892 121.223 0.038 0.000 2.109 12 L HA -0.144 4.196 4.340 0.001 0.000 0.207 12 L C 2.338 179.247 176.870 0.066 0.000 1.086 12 L CA 1.763 56.660 54.840 0.095 0.000 0.760 12 L CB -0.658 41.473 42.059 0.120 0.000 0.910 12 L HN 0.077 nan 8.230 nan 0.000 0.437 13 K N -0.349 120.053 120.400 0.003 0.000 2.001 13 K HA -0.244 4.077 4.320 0.001 0.000 0.214 13 K C 2.053 178.658 176.600 0.007 0.000 1.050 13 K CA 2.177 58.452 56.287 -0.020 0.000 0.934 13 K CB -0.217 32.243 32.500 -0.067 0.000 0.718 13 K HN 0.260 nan 8.250 nan 0.000 0.443 14 K N 0.455 120.857 120.400 0.004 0.000 2.148 14 K HA -0.066 4.255 4.320 0.001 0.000 0.204 14 K C 2.061 178.674 176.600 0.021 0.000 1.050 14 K CA 0.845 57.134 56.287 0.003 0.000 0.942 14 K CB -0.051 32.444 32.500 -0.007 0.000 0.724 14 K HN -0.072 nan 8.250 nan 0.000 0.446 15 V N 1.633 121.573 119.914 0.043 0.000 2.343 15 V HA -0.242 3.879 4.120 0.001 0.000 0.247 15 V C 2.099 178.237 176.094 0.074 0.000 1.051 15 V CA 1.655 63.989 62.300 0.056 0.000 1.036 15 V CB -0.334 31.541 31.823 0.087 0.000 0.654 15 V HN 0.257 nan 8.190 nan 0.000 0.451 16 L N -0.732 120.555 121.223 0.107 0.000 2.141 16 L HA -0.106 4.235 4.340 0.001 0.000 0.209 16 L C 2.657 179.566 176.870 0.066 0.000 1.094 16 L CA 1.219 56.130 54.840 0.119 0.000 0.763 16 L CB -0.530 41.621 42.059 0.155 0.000 0.908 16 L HN 0.299 nan 8.230 nan 0.000 0.437 17 E N 0.209 120.433 120.200 0.039 0.000 2.031 17 E HA -0.244 4.106 4.350 0.001 0.000 0.193 17 E C 2.309 178.926 176.600 0.028 0.000 0.994 17 E CA 1.488 57.901 56.400 0.021 0.000 0.800 17 E CB -0.166 29.538 29.700 0.006 0.000 0.752 17 E HN 0.474 nan 8.360 nan 0.000 0.447 18 A N 1.204 124.047 122.820 0.039 0.000 1.908 18 A HA -0.183 4.137 4.320 0.001 0.000 0.218 18 A C 2.390 180.038 177.584 0.107 0.000 1.181 18 A CA 1.370 53.455 52.037 0.081 0.000 0.627 18 A CB -0.743 18.316 19.000 0.099 0.000 0.818 18 A HN 0.186 nan 8.150 nan 0.000 0.445 19 L N -0.057 121.207 121.223 0.067 0.000 2.027 19 L HA -0.197 4.143 4.340 0.001 0.000 0.206 19 L C 2.651 179.531 176.870 0.016 0.000 1.074 19 L CA 1.835 56.702 54.840 0.045 0.000 0.745 19 L CB -0.608 41.449 42.059 -0.003 0.000 0.898 19 L HN 0.589 nan 8.230 nan 0.000 0.433 20 K N -0.093 120.313 120.400 0.010 0.000 2.211 20 K HA -0.214 4.106 4.320 0.001 0.000 0.204 20 K C 1.220 177.773 176.600 -0.078 0.000 1.047 20 K CA 1.870 58.150 56.287 -0.012 0.000 0.935 20 K CB -0.219 32.284 32.500 0.004 0.000 0.728 20 K HN 0.329 nan 8.250 nan 0.000 0.452 21 D N 0.878 121.203 120.400 -0.125 0.000 2.183 21 D HA -0.076 4.565 4.640 0.001 0.000 0.205 21 D C 2.013 177.974 176.300 -0.566 0.000 0.962 21 D CA 0.594 54.413 54.000 -0.301 0.000 0.849 21 D CB 0.008 40.661 40.800 -0.244 0.000 0.978 21 D HN 0.145 nan 8.370 nan 0.000 0.488 22 L N 0.622 121.631 121.223 -0.357 0.000 1.988 22 L HA 0.027 4.367 4.340 0.001 0.000 0.207 22 L C 1.008 177.807 176.870 -0.119 0.000 1.071 22 L CA 1.512 56.212 54.840 -0.232 0.000 0.744 22 L CB -0.016 42.135 42.059 0.154 0.000 0.893 22 L HN -0.121 nan 8.230 nan 0.000 0.433 23 I N -2.257 118.280 120.570 -0.056 0.000 3.264 23 I HA 0.218 4.389 4.170 0.001 0.000 0.309 23 I C 0.483 176.580 176.117 -0.032 0.000 1.099 23 I CA -0.394 60.888 61.300 -0.031 0.000 0.989 23 I CB 1.626 39.618 38.000 -0.014 0.000 1.250 23 I HN -0.023 nan 8.210 nan 0.000 0.478 24 N N 0.269 118.961 118.700 -0.012 0.000 2.445 24 N HA 0.129 4.869 4.740 0.001 0.000 0.204 24 N C -0.713 174.815 175.510 0.029 0.000 1.098 24 N CA 0.406 53.458 53.050 0.003 0.000 0.859 24 N CB 0.854 39.342 38.487 0.002 0.000 1.249 24 N HN 0.588 nan 8.380 nan 0.000 0.462 25 E N -0.527 119.690 120.200 0.028 0.000 2.356 25 E HA 0.743 5.094 4.350 0.001 0.000 0.275 25 E C -1.613 175.007 176.600 0.033 0.000 0.904 25 E CA -1.162 55.268 56.400 0.049 0.000 0.757 25 E CB 2.397 32.123 29.700 0.044 0.000 1.232 25 E HN 0.196 nan 8.360 nan 0.000 0.442 26 A N 0.831 123.686 122.820 0.060 0.000 2.599 26 A HA 0.489 4.809 4.320 0.001 0.000 0.294 26 A C -1.604 176.018 177.584 0.063 0.000 1.055 26 A CA -0.698 51.338 52.037 -0.002 0.000 0.683 26 A CB 1.439 20.371 19.000 -0.113 0.000 1.278 26 A HN 0.691 nan 8.150 nan 0.000 0.412 27 C N 2.210 121.521 119.300 0.018 0.000 2.239 27 C HA 0.713 5.173 4.460 0.001 0.000 0.325 27 C C -0.992 174.058 174.990 0.100 0.000 1.231 27 C CA -0.602 58.477 59.018 0.101 0.000 1.652 27 C CB -1.423 26.347 27.740 0.051 0.000 2.284 27 C HN 0.584 nan 8.230 nan 0.000 0.499 28 W N 5.162 126.447 121.300 -0.024 0.000 2.358 28 W HA 0.327 4.987 4.660 0.000 0.000 0.307 28 W C 0.128 176.604 176.519 -0.072 0.000 1.203 28 W CA -0.309 57.014 57.345 -0.037 0.000 1.279 28 W CB 0.280 29.724 29.460 -0.028 0.000 1.264 28 W HN 0.561 nan 8.180 nan 0.000 0.474 29 D N 4.149 124.615 120.400 0.110 0.000 2.347 29 D HA 0.177 4.817 4.640 0.001 0.000 0.235 29 D C 0.007 176.303 176.300 -0.006 0.000 1.149 29 D CA -0.169 53.848 54.000 0.029 0.000 0.850 29 D CB 1.055 41.858 40.800 0.005 0.000 1.061 29 D HN 0.014 nan 8.370 nan 0.000 0.487 30 I N 2.055 122.564 120.570 -0.102 0.000 2.331 30 I HA 0.255 4.426 4.170 0.001 0.000 0.292 30 I C 0.947 176.985 176.117 -0.132 0.000 0.998 30 I CA -0.569 60.592 61.300 -0.232 0.000 1.267 30 I CB 0.679 38.275 38.000 -0.673 0.000 1.386 30 I HN 0.260 nan 8.210 nan 0.000 0.476 31 S N 2.863 118.545 115.700 -0.031 0.000 2.776 31 S HA 0.375 4.846 4.470 0.001 0.000 0.292 31 S C 0.796 175.473 174.600 0.127 0.000 1.187 31 S CA 0.033 58.246 58.200 0.022 0.000 0.834 31 S CB 1.285 64.494 63.200 0.015 0.000 1.199 31 S HN 0.553 nan 8.310 nan 0.000 0.514 32 S N 0.931 116.697 115.700 0.110 0.000 2.419 32 S HA -0.117 4.354 4.470 0.001 0.000 0.233 32 S C 1.712 176.370 174.600 0.097 0.000 1.016 32 S CA 1.457 59.750 58.200 0.156 0.000 0.974 32 S CB -1.115 62.140 63.200 0.091 0.000 0.786 32 S HN 1.238 nan 8.310 nan 0.000 0.492 33 S N 0.345 116.064 115.700 0.031 0.000 2.528 33 S HA 0.580 5.050 4.470 0.001 0.000 0.219 33 S C 1.058 175.588 174.600 -0.115 0.000 0.985 33 S CA 0.103 58.280 58.200 -0.039 0.000 0.914 33 S CB -0.059 63.134 63.200 -0.012 0.000 0.776 33 S HN 1.189 nan 8.310 nan 0.000 0.526 34 G N 0.129 108.885 108.800 -0.072 0.000 2.332 34 G HA2 0.271 4.231 3.960 0.001 0.000 0.265 34 G HA3 0.271 4.231 3.960 0.001 0.000 0.265 34 G C -1.777 173.188 174.900 0.109 0.000 1.329 34 G CA -0.377 44.684 45.100 -0.064 0.000 0.949 34 G HN 0.505 nan 8.290 nan 0.000 0.476 35 V N 2.154 122.159 119.914 0.151 0.000 2.384 35 V HA 0.615 4.735 4.120 0.001 0.000 0.287 35 V C -0.572 175.582 176.094 0.100 0.000 1.020 35 V CA -0.894 61.512 62.300 0.178 0.000 0.850 35 V CB 1.415 33.451 31.823 0.356 0.000 0.987 35 V HN 0.602 nan 8.190 nan 0.000 0.436 36 N N 4.880 123.612 118.700 0.055 0.000 2.295 36 N HA 0.676 5.416 4.740 0.001 0.000 0.293 36 N C -1.450 174.014 175.510 -0.076 0.000 1.040 36 N CA -0.447 52.590 53.050 -0.022 0.000 0.840 36 N CB 3.188 41.666 38.487 -0.017 0.000 1.468 36 N HN 0.562 nan 8.380 nan 0.000 0.478 37 L N 1.365 122.490 121.223 -0.165 0.000 2.455 37 L HA 0.414 4.755 4.340 0.001 0.000 0.264 37 L C -1.536 175.216 176.870 -0.196 0.000 0.968 37 L CA -0.368 54.314 54.840 -0.263 0.000 0.827 37 L CB 2.300 44.019 42.059 -0.567 0.000 1.317 37 L HN 0.499 nan 8.230 nan 0.000 0.407 38 Q N 3.937 123.642 119.800 -0.158 0.000 2.406 38 Q HA 0.433 4.773 4.340 0.001 0.000 0.244 38 Q C -2.152 173.786 176.000 -0.104 0.000 0.884 38 Q CA -0.160 55.574 55.803 -0.115 0.000 0.813 38 Q CB 2.026 30.716 28.738 -0.080 0.000 1.368 38 Q HN 0.717 nan 8.270 nan 0.000 0.439 39 S N 4.241 119.880 115.700 -0.102 0.000 2.579 39 S HA 0.720 5.191 4.470 0.001 0.000 0.272 39 S C -0.681 173.874 174.600 -0.076 0.000 1.141 39 S CA -0.649 57.498 58.200 -0.088 0.000 0.843 39 S CB 1.656 64.803 63.200 -0.088 0.000 1.122 39 S HN 0.639 nan 8.310 nan 0.000 0.468 40 M N 2.864 122.395 119.600 -0.116 0.000 2.368 40 M HA 0.354 4.835 4.480 0.001 0.000 0.311 40 M C -0.037 176.189 176.300 -0.124 0.000 1.168 40 M CA -0.773 54.438 55.300 -0.148 0.000 1.044 40 M CB 0.811 33.200 32.600 -0.351 0.000 1.506 40 M HN 0.851 nan 8.290 nan 0.000 0.475 41 D N 0.246 120.616 120.400 -0.050 0.000 2.423 41 D HA 0.185 4.825 4.640 0.001 0.000 0.255 41 D C 0.366 176.645 176.300 -0.036 0.000 1.174 41 D CA -0.391 53.622 54.000 0.022 0.000 1.008 41 D CB 0.745 41.658 40.800 0.189 0.000 1.101 41 D HN 0.505 nan 8.370 nan 0.000 0.516 42 S N -0.187 115.540 115.700 0.045 0.000 2.402 42 S HA -0.221 4.249 4.470 0.001 0.000 0.233 42 S C 1.874 176.574 174.600 0.166 0.000 1.030 42 S CA 1.845 60.090 58.200 0.074 0.000 1.003 42 S CB -0.400 62.857 63.200 0.094 0.000 0.813 42 S HN 0.709 nan 8.310 nan 0.000 0.477 43 S N -0.370 115.439 115.700 0.181 0.000 2.486 43 S HA 0.034 4.505 4.470 0.001 0.000 0.220 43 S C 0.567 175.348 174.600 0.301 0.000 1.011 43 S CA 0.306 58.643 58.200 0.228 0.000 0.921 43 S CB -0.372 62.949 63.200 0.202 0.000 0.785 43 S HN 0.621 nan 8.310 nan 0.000 0.517 44 H N -1.361 117.736 119.070 0.046 0.000 3.151 44 H HA -0.111 4.446 4.556 0.001 0.000 0.230 44 H C 0.798 176.126 175.328 -0.000 0.000 1.186 44 H CA 0.701 56.764 56.048 0.025 0.000 1.124 44 H CB -1.685 28.090 29.762 0.022 0.000 1.208 44 H HN 0.421 nan 8.280 nan 0.000 0.318 45 V N 0.609 120.538 119.914 0.025 0.000 3.174 45 V HA 0.109 4.230 4.120 0.001 0.000 0.254 45 V C 0.986 177.031 176.094 -0.080 0.000 1.120 45 V CA 1.597 63.852 62.300 -0.076 0.000 1.114 45 V CB 0.513 32.190 31.823 -0.243 0.000 0.756 45 V HN 0.458 nan 8.190 nan 0.000 0.467 46 S N 0.035 115.714 115.700 -0.035 0.000 2.541 46 S HA 0.677 5.147 4.470 0.001 0.000 0.280 46 S C -1.161 173.527 174.600 0.147 0.000 1.112 46 S CA -0.623 57.660 58.200 0.138 0.000 0.925 46 S CB 2.100 65.485 63.200 0.308 0.000 1.067 46 S HN 0.382 nan 8.310 nan 0.000 0.479 47 L N 3.183 124.509 121.223 0.172 0.000 2.370 47 L HA 0.942 5.283 4.340 0.001 0.000 0.266 47 L C -1.276 175.671 176.870 0.129 0.000 1.002 47 L CA -0.867 54.029 54.840 0.093 0.000 0.818 47 L CB 1.962 44.010 42.059 -0.019 0.000 1.325 47 L HN 0.790 nan 8.230 nan 0.000 0.418 48 V N 3.868 123.798 119.914 0.028 0.000 2.823 48 V HA 0.546 4.666 4.120 0.001 0.000 0.312 48 V C -1.410 174.614 176.094 -0.116 0.000 1.072 48 V CA -0.221 62.008 62.300 -0.118 0.000 0.937 48 V CB 2.029 33.699 31.823 -0.254 0.000 1.013 48 V HN 0.950 nan 8.190 nan 0.000 0.430 49 Q N 4.528 124.256 119.800 -0.120 0.000 2.304 49 Q HA 0.570 4.910 4.340 0.001 0.000 0.270 49 Q C -2.260 173.695 176.000 -0.075 0.000 1.035 49 Q CA -0.754 55.012 55.803 -0.061 0.000 0.781 49 Q CB 2.174 30.948 28.738 0.061 0.000 1.261 49 Q HN 0.842 nan 8.270 nan 0.000 0.444 50 L N 2.903 124.047 121.223 -0.132 0.000 2.341 50 L HA 0.630 4.971 4.340 0.001 0.000 0.278 50 L C -1.318 175.442 176.870 -0.183 0.000 1.005 50 L CA 0.162 54.904 54.840 -0.164 0.000 0.818 50 L CB 2.365 44.279 42.059 -0.242 0.000 1.259 50 L HN 0.615 nan 8.230 nan 0.000 0.418 51 T N 6.399 120.758 114.554 -0.324 0.000 2.841 51 T HA 0.619 4.970 4.350 0.001 0.000 0.285 51 T C -0.810 173.757 174.700 -0.222 0.000 0.991 51 T CA -0.254 61.643 62.100 -0.338 0.000 0.966 51 T CB 0.829 69.297 68.868 -0.668 0.000 0.962 51 T HN 0.457 nan 8.240 nan 0.000 0.438 52 L N 3.950 125.155 121.223 -0.029 0.000 2.372 52 L HA 0.548 4.888 4.340 0.001 0.000 0.273 52 L C 0.273 177.242 176.870 0.165 0.000 0.989 52 L CA -0.926 53.965 54.840 0.086 0.000 0.841 52 L CB 1.714 43.931 42.059 0.263 0.000 1.225 52 L HN 0.363 nan 8.230 nan 0.000 0.414 53 R N 0.416 120.956 120.500 0.067 0.000 2.615 53 R HA 0.169 4.509 4.340 0.001 0.000 0.270 53 R C 1.384 177.729 176.300 0.075 0.000 1.081 53 R CA 0.141 56.256 56.100 0.025 0.000 1.154 53 R CB 1.084 31.374 30.300 -0.016 0.000 1.063 53 R HN 0.748 nan 8.270 nan 0.000 0.519 54 S N 0.624 116.228 115.700 -0.159 0.000 2.402 54 S HA -0.140 4.331 4.470 0.001 0.000 0.229 54 S C 1.203 175.806 174.600 0.005 0.000 1.021 54 S CA 0.971 58.924 58.200 -0.413 0.000 0.974 54 S CB -0.102 62.651 63.200 -0.745 0.000 0.800 54 S HN 0.592 nan 8.310 nan 0.000 0.484 55 E N 1.674 121.875 120.200 0.002 0.000 2.409 55 E HA 0.124 4.475 4.350 0.001 0.000 0.198 55 E C 1.981 178.606 176.600 0.041 0.000 1.024 55 E CA 0.682 57.102 56.400 0.033 0.000 0.861 55 E CB -0.766 28.938 29.700 0.008 0.000 0.788 55 E HN 0.698 nan 8.360 nan 0.000 0.521 56 G N -0.201 108.609 108.800 0.017 0.000 2.509 56 G HA2 -0.127 3.833 3.960 0.001 0.000 0.218 56 G HA3 -0.127 3.833 3.960 0.001 0.000 0.218 56 G C 0.004 174.774 174.900 -0.216 0.000 1.124 56 G CA 0.035 45.047 45.100 -0.147 0.000 0.776 56 G HN 0.076 nan 8.290 nan 0.000 0.547 57 F N 0.010 119.982 119.950 0.036 0.000 2.420 57 F HA 0.320 4.848 4.527 0.001 0.000 0.342 57 F C 1.120 176.964 175.800 0.074 0.000 1.113 57 F CA -1.194 56.859 58.000 0.088 0.000 1.059 57 F CB 1.809 40.925 39.000 0.193 0.000 1.128 57 F HN 0.005 nan 8.300 nan 0.000 0.475 58 D N 0.964 121.491 120.400 0.211 0.000 2.190 58 D HA -0.135 4.506 4.640 0.001 0.000 0.200 58 D C 0.289 176.682 176.300 0.154 0.000 0.992 58 D CA 1.580 55.665 54.000 0.143 0.000 0.854 58 D CB 0.327 41.189 40.800 0.104 0.000 0.936 58 D HN 0.486 nan 8.370 nan 0.000 0.462 59 T N -1.898 112.776 114.554 0.201 0.000 2.864 59 T HA 0.468 4.819 4.350 0.001 0.000 0.299 59 T C -1.724 173.109 174.700 0.221 0.000 1.166 59 T CA -0.592 61.603 62.100 0.159 0.000 1.007 59 T CB 1.961 70.873 68.868 0.073 0.000 1.219 59 T HN 0.058 nan 8.240 nan 0.000 0.506 60 Y N 0.851 121.150 120.300 -0.001 0.000 2.337 60 Y HA 0.499 5.050 4.550 0.001 0.000 0.318 60 Y C -1.568 174.315 175.900 -0.029 0.000 1.258 60 Y CA -0.707 57.351 58.100 -0.070 0.000 1.132 60 Y CB 1.016 39.443 38.460 -0.055 0.000 1.307 60 Y HN 0.526 nan 8.280 nan 0.000 0.428 61 R N 4.402 124.708 120.500 -0.324 0.000 2.584 61 R HA 0.735 5.075 4.340 0.001 0.000 0.276 61 R C -1.996 174.200 176.300 -0.175 0.000 1.046 61 R CA -0.796 55.229 56.100 -0.126 0.000 0.906 61 R CB 1.898 32.151 30.300 -0.078 0.000 1.215 61 R HN 0.772 nan 8.270 nan 0.000 0.449 62 C N 2.416 121.701 119.300 -0.025 0.000 2.716 62 C HA 0.388 4.849 4.460 0.001 0.000 0.366 62 C C 0.070 175.077 174.990 0.028 0.000 1.073 62 C CA -0.525 58.499 59.018 0.010 0.000 1.260 62 C CB 1.086 28.829 27.740 0.005 0.000 1.755 62 C HN 0.886 nan 8.230 nan 0.000 0.475 63 D N 1.923 122.332 120.400 0.015 0.000 2.369 63 D HA 0.165 4.806 4.640 0.001 0.000 0.231 63 D C 0.446 176.751 176.300 0.008 0.000 0.967 63 D CA 0.855 54.862 54.000 0.012 0.000 0.905 63 D CB 0.313 41.116 40.800 0.005 0.000 1.044 63 D HN 0.593 nan 8.370 nan 0.000 0.487 64 R N 1.643 122.143 120.500 0.001 0.000 2.480 64 R HA 0.292 4.632 4.340 0.001 0.000 0.306 64 R C -0.671 175.618 176.300 -0.018 0.000 0.958 64 R CA -0.761 55.336 56.100 -0.005 0.000 0.861 64 R CB 1.492 31.789 30.300 -0.005 0.000 1.171 64 R HN -0.042 nan 8.270 nan 0.000 0.445 65 N N 2.400 121.090 118.700 -0.016 0.000 2.294 65 N HA -0.004 4.737 4.740 0.001 0.000 0.248 65 N C -0.238 175.245 175.510 -0.045 0.000 1.242 65 N CA 0.568 53.599 53.050 -0.031 0.000 0.848 65 N CB 0.291 38.768 38.487 -0.016 0.000 1.084 65 N HN 0.370 nan 8.380 nan 0.000 0.457 66 L N -1.817 119.360 121.223 -0.077 0.000 2.397 66 L HA 0.960 5.300 4.340 0.001 0.000 0.251 66 L C -1.004 175.832 176.870 -0.058 0.000 1.064 66 L CA -1.354 53.447 54.840 -0.065 0.000 0.859 66 L CB 1.468 43.484 42.059 -0.073 0.000 1.468 66 L HN 0.369 nan 8.230 nan 0.000 0.411 67 A N 1.709 124.513 122.820 -0.026 0.000 2.855 67 A HA 0.741 5.061 4.320 0.001 0.000 0.313 67 A C -0.705 176.897 177.584 0.030 0.000 1.173 67 A CA -0.308 51.734 52.037 0.008 0.000 0.753 67 A CB 0.178 19.184 19.000 0.010 0.000 1.200 67 A HN 0.713 nan 8.150 nan 0.000 0.442 68 M N 1.891 121.522 119.600 0.052 0.000 2.146 68 M HA 0.388 4.869 4.480 0.001 0.000 0.357 68 M C 0.756 177.134 176.300 0.130 0.000 1.261 68 M CA -0.029 55.305 55.300 0.055 0.000 1.106 68 M CB 1.388 33.986 32.600 -0.004 0.000 1.612 68 M HN 0.642 nan 8.290 nan 0.000 0.470 69 G N 3.035 111.891 108.800 0.093 0.000 2.327 69 G HA2 0.524 4.484 3.960 0.001 0.000 0.302 69 G HA3 0.524 4.484 3.960 0.001 0.000 0.302 69 G C -0.822 174.148 174.900 0.116 0.000 1.113 69 G CA -0.349 44.819 45.100 0.112 0.000 0.921 69 G HN 0.550 nan 8.290 nan 0.000 0.425 70 V N 3.815 123.840 119.914 0.185 0.000 2.588 70 V HA 0.260 4.380 4.120 0.001 0.000 0.304 70 V C -0.035 176.155 176.094 0.161 0.000 1.042 70 V CA -1.392 61.007 62.300 0.166 0.000 0.877 70 V CB 1.833 33.795 31.823 0.232 0.000 0.996 70 V HN 0.775 nan 8.190 nan 0.000 0.425 71 N N 3.881 122.643 118.700 0.104 0.000 2.434 71 N HA 0.123 4.864 4.740 0.001 0.000 0.268 71 N C 0.689 176.266 175.510 0.113 0.000 1.256 71 N CA 0.270 53.373 53.050 0.088 0.000 0.914 71 N CB 1.140 39.662 38.487 0.058 0.000 1.088 71 N HN 0.660 nan 8.380 nan 0.000 0.478 72 L N 2.640 123.933 121.223 0.116 0.000 2.375 72 L HA -0.036 4.305 4.340 0.001 0.000 0.215 72 L C 2.035 178.958 176.870 0.088 0.000 1.108 72 L CA 0.574 55.498 54.840 0.140 0.000 0.830 72 L CB -0.156 41.980 42.059 0.127 0.000 0.959 72 L HN 0.504 nan 8.230 nan 0.000 0.457 73 T N -0.900 113.687 114.554 0.055 0.000 2.701 73 T HA -0.148 4.202 4.350 0.001 0.000 0.263 73 T C 2.135 176.856 174.700 0.035 0.000 1.040 73 T CA 1.715 63.835 62.100 0.033 0.000 1.147 73 T CB -0.137 68.743 68.868 0.019 0.000 0.865 73 T HN 0.244 nan 8.240 nan 0.000 0.426 74 S N 1.452 117.175 115.700 0.039 0.000 2.359 74 S HA -0.102 4.369 4.470 0.001 0.000 0.224 74 S C 2.068 176.688 174.600 0.034 0.000 1.035 74 S CA 1.409 59.629 58.200 0.032 0.000 1.018 74 S CB -0.470 62.751 63.200 0.035 0.000 0.876 74 S HN 0.436 nan 8.310 nan 0.000 0.448 75 M N 1.377 121.011 119.600 0.056 0.000 2.159 75 M HA -0.115 4.365 4.480 0.001 0.000 0.263 75 M C 2.252 178.585 176.300 0.055 0.000 1.063 75 M CA 1.712 57.047 55.300 0.058 0.000 1.110 75 M CB -0.234 32.421 32.600 0.092 0.000 1.374 75 M HN 0.367 nan 8.290 nan 0.000 0.411 76 S N 0.073 115.807 115.700 0.058 0.000 2.406 76 S HA -0.124 4.346 4.470 0.001 0.000 0.228 76 S C 1.772 176.374 174.600 0.003 0.000 1.020 76 S CA 1.261 59.483 58.200 0.037 0.000 0.965 76 S CB -0.170 63.053 63.200 0.040 0.000 0.798 76 S HN 0.552 nan 8.310 nan 0.000 0.488 77 K N 0.380 120.780 120.400 0.001 0.000 2.032 77 K HA -0.038 4.283 4.320 0.001 0.000 0.209 77 K C 1.941 178.507 176.600 -0.055 0.000 1.048 77 K CA 1.873 58.148 56.287 -0.019 0.000 0.927 77 K CB -0.385 32.111 32.500 -0.007 0.000 0.712 77 K HN 0.385 nan 8.250 nan 0.000 0.441 78 I N 0.792 121.328 120.570 -0.056 0.000 2.361 78 I HA -0.262 3.908 4.170 0.001 0.000 0.251 78 I C 1.841 177.898 176.117 -0.100 0.000 1.133 78 I CA 0.779 61.992 61.300 -0.145 0.000 1.413 78 I CB -0.011 37.936 38.000 -0.089 0.000 1.073 78 I HN 0.142 nan 8.210 nan 0.000 0.424 79 L N 0.235 121.442 121.223 -0.028 0.000 2.313 79 L HA -0.091 4.250 4.340 0.001 0.000 0.214 79 L C 2.155 178.916 176.870 -0.180 0.000 1.119 79 L CA 1.490 56.281 54.840 -0.083 0.000 0.809 79 L CB -1.014 41.020 42.059 -0.042 0.000 0.933 79 L HN 0.231 nan 8.230 nan 0.000 0.449 80 K N -1.367 118.965 120.400 -0.114 0.000 2.442 80 K HA -0.130 4.191 4.320 0.001 0.000 0.198 80 K C 1.774 178.306 176.600 -0.114 0.000 1.044 80 K CA 0.782 57.010 56.287 -0.100 0.000 0.948 80 K CB -0.021 32.443 32.500 -0.060 0.000 0.762 80 K HN 0.364 nan 8.250 nan 0.000 0.472 81 C N 0.291 119.506 119.300 -0.142 0.000 2.696 81 C HA 0.286 4.746 4.460 0.001 0.000 0.264 81 C C 1.077 176.013 174.990 -0.089 0.000 1.288 81 C CA -0.896 58.082 59.018 -0.067 0.000 1.717 81 C CB -0.686 26.972 27.740 -0.137 0.000 1.893 81 C HN 0.303 nan 8.230 nan 0.000 0.577 82 A N 0.981 123.483 122.820 -0.530 0.000 2.331 82 A HA 0.585 4.905 4.320 0.001 0.000 0.283 82 A C 0.721 178.110 177.584 -0.326 0.000 1.142 82 A CA 0.252 51.813 52.037 -0.793 0.000 0.812 82 A CB 0.108 18.239 19.000 -1.447 0.000 1.074 82 A HN 0.467 nan 8.150 nan 0.000 0.497 83 G N 0.532 109.226 108.800 -0.177 0.000 2.634 83 G HA2 0.256 4.216 3.960 0.001 0.000 0.255 83 G HA3 0.256 4.216 3.960 0.001 0.000 0.255 83 G C 0.522 175.355 174.900 -0.111 0.000 1.205 83 G CA -0.476 44.564 45.100 -0.100 0.000 0.884 83 G HN 0.724 nan 8.290 nan 0.000 0.549 84 N N 0.011 118.668 118.700 -0.073 0.000 2.459 84 N HA -0.064 4.677 4.740 0.001 0.000 0.181 84 N C 1.149 176.631 175.510 -0.047 0.000 1.046 84 N CA 0.665 53.677 53.050 -0.063 0.000 0.904 84 N CB 0.326 38.786 38.487 -0.045 0.000 0.964 84 N HN 0.608 nan 8.380 nan 0.000 0.444 85 E N 0.457 120.636 120.200 -0.035 0.000 2.496 85 E HA 0.131 4.481 4.350 0.001 0.000 0.200 85 E C -0.563 176.029 176.600 -0.013 0.000 1.016 85 E CA -0.138 56.250 56.400 -0.020 0.000 0.962 85 E CB 0.169 29.863 29.700 -0.009 0.000 1.071 85 E HN 0.152 nan 8.360 nan 0.000 0.457 86 D N 0.926 121.307 120.400 -0.031 0.000 2.312 86 D HA 0.304 4.944 4.640 0.001 0.000 0.248 86 D C 0.156 176.466 176.300 0.017 0.000 1.086 86 D CA -0.290 53.708 54.000 -0.003 0.000 0.948 86 D CB 1.395 42.176 40.800 -0.033 0.000 1.162 86 D HN 0.011 nan 8.370 nan 0.000 0.446 87 I N 2.392 123.002 120.570 0.066 0.000 2.307 87 I HA 0.259 4.429 4.170 0.001 0.000 0.289 87 I C -0.152 176.052 176.117 0.145 0.000 1.021 87 I CA -0.427 60.923 61.300 0.083 0.000 1.224 87 I CB 0.614 38.657 38.000 0.072 0.000 1.376 87 I HN 0.067 nan 8.210 nan 0.000 0.470 88 I N 5.758 126.424 120.570 0.160 0.000 2.354 88 I HA 0.320 4.491 4.170 0.001 0.000 0.292 88 I C 0.003 176.226 176.117 0.177 0.000 0.989 88 I CA -0.282 61.169 61.300 0.252 0.000 1.188 88 I CB 1.791 39.950 38.000 0.266 0.000 1.342 88 I HN 0.436 nan 8.210 nan 0.000 0.457 89 T N 7.000 121.623 114.554 0.116 0.000 2.823 89 T HA 0.595 4.946 4.350 0.001 0.000 0.279 89 T C -0.116 174.550 174.700 -0.057 0.000 0.998 89 T CA -0.490 61.612 62.100 0.004 0.000 0.994 89 T CB 1.351 70.192 68.868 -0.046 0.000 0.960 89 T HN 0.275 nan 8.240 nan 0.000 0.448 90 L N 2.787 123.910 121.223 -0.167 0.000 2.352 90 L HA 0.770 5.110 4.340 0.001 0.000 0.269 90 L C 0.256 176.866 176.870 -0.433 0.000 1.034 90 L CA -1.027 53.681 54.840 -0.219 0.000 0.806 90 L CB 1.481 43.456 42.059 -0.140 0.000 1.244 90 L HN 0.439 nan 8.230 nan 0.000 0.447 91 R N 1.061 121.382 120.500 -0.299 0.000 2.563 91 R HA 0.714 5.055 4.340 0.001 0.000 0.262 91 R C -1.995 174.240 176.300 -0.107 0.000 1.128 91 R CA -0.360 55.557 56.100 -0.304 0.000 0.969 91 R CB 2.090 32.250 30.300 -0.234 0.000 1.251 91 R HN 0.802 nan 8.270 nan 0.000 0.442 92 A N 3.044 125.857 122.820 -0.013 0.000 2.475 92 A HA 0.573 4.893 4.320 0.001 0.000 0.301 92 A C -1.229 176.371 177.584 0.026 0.000 1.059 92 A CA -0.719 51.347 52.037 0.047 0.000 0.710 92 A CB 1.858 20.941 19.000 0.139 0.000 1.288 92 A HN 0.686 nan 8.150 nan 0.000 0.408 93 E N 0.218 120.420 120.200 0.004 0.000 2.349 93 E HA 0.273 4.624 4.350 0.001 0.000 0.262 93 E C 0.555 177.157 176.600 0.003 0.000 1.088 93 E CA -0.003 56.394 56.400 -0.005 0.000 0.899 93 E CB 0.786 30.478 29.700 -0.013 0.000 1.044 93 E HN 0.695 nan 8.360 nan 0.000 0.420 94 D N 0.828 121.228 120.400 -0.001 0.000 2.495 94 D HA -0.238 4.402 4.640 0.001 0.000 0.201 94 D C 0.311 176.609 176.300 -0.003 0.000 1.041 94 D CA 1.551 55.550 54.000 -0.001 0.000 0.890 94 D CB 0.089 40.886 40.800 -0.005 0.000 1.089 94 D HN 0.299 nan 8.370 nan 0.000 0.471 98 T N -1.499 113.048 114.554 -0.011 0.000 2.718 98 T HA 0.559 4.910 4.350 0.001 0.000 0.306 98 T C -2.009 172.677 174.700 -0.023 0.000 1.485 98 T CA -0.795 61.296 62.100 -0.016 0.000 0.997 98 T CB 1.284 70.141 68.868 -0.018 0.000 1.504 98 T HN 0.184 nan 8.240 nan 0.000 0.497 99 L N 1.793 122.996 121.223 -0.033 0.000 2.343 99 L HA 0.855 5.195 4.340 0.001 0.000 0.278 99 L C 0.168 177.004 176.870 -0.056 0.000 0.996 99 L CA -0.505 54.307 54.840 -0.046 0.000 0.831 99 L CB 0.891 42.905 42.059 -0.075 0.000 1.232 99 L HN 1.176 nan 8.230 nan 0.000 0.413 100 A N 5.081 127.859 122.820 -0.071 0.000 2.407 100 A HA 0.643 4.964 4.320 0.001 0.000 0.248 100 A C -0.942 176.578 177.584 -0.106 0.000 1.082 100 A CA -0.126 51.855 52.037 -0.094 0.000 0.785 100 A CB 0.148 19.082 19.000 -0.111 0.000 1.020 100 A HN 0.643 nan 8.150 nan 0.000 0.489 101 L N 2.440 123.582 121.223 -0.135 0.000 2.404 101 L HA 0.423 4.764 4.340 0.001 0.000 0.272 101 L C -0.598 176.066 176.870 -0.343 0.000 0.980 101 L CA -0.143 54.591 54.840 -0.176 0.000 0.836 101 L CB 1.912 43.888 42.059 -0.140 0.000 1.238 101 L HN 0.391 nan 8.230 nan 0.000 0.408 102 V N 3.779 123.564 119.914 -0.214 0.000 2.370 102 V HA 0.469 4.590 4.120 0.001 0.000 0.283 102 V C -0.620 175.474 176.094 -0.000 0.000 1.023 102 V CA -0.417 61.763 62.300 -0.200 0.000 0.857 102 V CB 1.118 32.880 31.823 -0.102 0.000 0.985 102 V HN 0.334 nan 8.190 nan 0.000 0.443 103 F N 2.662 122.659 119.950 0.077 0.000 2.411 103 F HA 0.550 5.078 4.527 0.001 0.000 0.352 103 F C 0.522 176.350 175.800 0.046 0.000 1.123 103 F CA -1.534 56.508 58.000 0.070 0.000 1.044 103 F CB 0.954 40.018 39.000 0.106 0.000 1.135 103 F HN 0.452 nan 8.300 nan 0.000 0.461 104 E N 1.565 121.892 120.200 0.211 0.000 2.151 104 E HA 0.631 4.981 4.350 0.001 0.000 0.275 104 E C -0.472 176.184 176.600 0.093 0.000 0.936 104 E CA -0.919 55.551 56.400 0.117 0.000 0.777 104 E CB 1.793 31.539 29.700 0.076 0.000 1.108 104 E HN 0.729 nan 8.360 nan 0.000 0.401 105 A N 4.822 127.686 122.820 0.074 0.000 2.531 105 A HA 0.100 4.421 4.320 0.001 0.000 0.236 105 A C -1.597 176.010 177.584 0.038 0.000 1.062 105 A CA -0.942 51.126 52.037 0.053 0.000 0.760 105 A CB -0.105 18.920 19.000 0.042 0.000 0.995 105 A HN 0.475 nan 8.150 nan 0.000 0.501 106 P HA -0.124 nan 4.420 nan 0.000 0.220 106 P C 0.697 178.010 177.300 0.021 0.000 1.144 106 P CA 1.695 64.808 63.100 0.022 0.000 0.800 106 P CB 0.303 32.011 31.700 0.013 0.000 0.772 107 N N -2.523 116.189 118.700 0.020 0.000 2.694 107 N HA -0.024 4.717 4.740 0.001 0.000 0.353 107 N C -0.431 175.088 175.510 0.016 0.000 0.626 107 N CA -0.013 53.046 53.050 0.016 0.000 1.589 107 N CB -0.105 38.389 38.487 0.012 0.000 1.286 107 N HN 0.016 nan 8.380 nan 0.000 1.715 108 Q N 2.118 121.927 119.800 0.015 0.000 2.333 108 Q HA 0.107 4.448 4.340 0.001 0.000 0.299 108 Q C -0.825 175.186 176.000 0.018 0.000 1.067 108 Q CA 0.612 56.424 55.803 0.014 0.000 0.943 108 Q CB 0.529 29.275 28.738 0.014 0.000 1.233 108 Q HN 0.030 nan 8.270 nan 0.000 0.401 109 E N 2.267 122.476 120.200 0.015 0.000 2.229 109 E HA 0.348 4.699 4.350 0.001 0.000 0.283 109 E C -1.209 175.401 176.600 0.017 0.000 1.030 109 E CA -0.155 56.254 56.400 0.016 0.000 0.836 109 E CB 1.038 30.744 29.700 0.010 0.000 1.068 109 E HN 0.593 nan 8.360 nan 0.000 0.401 110 K N 1.648 122.062 120.400 0.024 0.000 2.584 110 K HA 0.386 4.707 4.320 0.001 0.000 0.260 110 K C -1.904 174.719 176.600 0.040 0.000 0.949 110 K CA -0.518 55.785 56.287 0.028 0.000 0.888 110 K CB 0.877 33.400 32.500 0.037 0.000 1.330 110 K HN 0.264 nan 8.250 nan 0.000 0.432 111 V N 1.769 121.697 119.914 0.024 0.000 2.962 111 V HA 0.652 4.773 4.120 0.001 0.000 0.313 111 V C -0.734 175.357 176.094 -0.006 0.000 1.099 111 V CA -0.802 61.512 62.300 0.023 0.000 0.971 111 V CB 2.199 34.018 31.823 -0.006 0.000 1.028 111 V HN 0.847 nan 8.190 nan 0.000 0.430 112 S N 1.387 117.079 115.700 -0.014 0.000 2.541 112 S HA 0.554 5.024 4.470 0.001 0.000 0.280 112 S C -1.345 173.071 174.600 -0.306 0.000 1.112 112 S CA -0.663 57.457 58.200 -0.134 0.000 0.925 112 S CB 1.993 65.246 63.200 0.089 0.000 1.067 112 S HN 0.831 nan 8.310 nan 0.000 0.479 113 D N 1.612 121.714 120.400 -0.498 0.000 2.440 113 D HA 0.331 4.972 4.640 0.001 0.000 0.252 113 D C -1.583 174.346 176.300 -0.618 0.000 1.180 113 D CA -0.173 53.562 54.000 -0.442 0.000 0.894 113 D CB 0.667 41.293 40.800 -0.290 0.000 1.111 113 D HN 0.416 nan 8.370 nan 0.000 0.544 114 Y N 1.116 121.227 120.300 -0.314 0.000 2.342 114 Y HA 0.311 4.862 4.550 0.001 0.000 0.334 114 Y C 0.710 176.509 175.900 -0.169 0.000 1.067 114 Y CA -0.699 57.272 58.100 -0.216 0.000 1.128 114 Y CB 1.683 40.004 38.460 -0.232 0.000 1.200 114 Y HN 0.209 nan 8.280 nan 0.000 0.464 115 E N 5.238 125.445 120.200 0.012 0.000 2.176 115 E HA 0.518 4.868 4.350 0.001 0.000 0.267 115 E C -1.367 175.243 176.600 0.016 0.000 0.893 115 E CA -0.910 55.482 56.400 -0.014 0.000 0.761 115 E CB 0.968 30.644 29.700 -0.039 0.000 1.133 115 E HN 0.736 nan 8.360 nan 0.000 0.409 116 M N 2.204 121.806 119.600 0.004 0.000 2.464 116 M HA 0.536 5.017 4.480 0.001 0.000 0.308 116 M C -0.734 175.564 176.300 -0.002 0.000 1.127 116 M CA -0.975 54.331 55.300 0.009 0.000 0.913 116 M CB 2.277 34.885 32.600 0.012 0.000 1.689 116 M HN 0.050 nan 8.290 nan 0.000 0.445 117 K N 1.391 121.794 120.400 0.005 0.000 2.188 117 K HA 0.447 4.768 4.320 0.001 0.000 0.246 117 K C -1.211 175.392 176.600 0.005 0.000 1.026 117 K CA -0.327 55.963 56.287 0.004 0.000 0.871 117 K CB 0.329 32.834 32.500 0.009 0.000 1.042 117 K HN 0.524 nan 8.250 nan 0.000 0.509 118 L N 1.770 122.997 121.223 0.008 0.000 2.491 118 L HA 0.304 4.645 4.340 0.001 0.000 0.267 118 L C -0.680 176.202 176.870 0.021 0.000 0.971 118 L CA -0.173 54.676 54.840 0.014 0.000 0.857 118 L CB 1.577 43.639 42.059 0.006 0.000 1.226 118 L HN 0.584 nan 8.230 nan 0.000 0.408 119 M N 0.341 119.959 119.600 0.031 0.000 2.235 119 M HA 0.503 4.983 4.480 0.001 0.000 0.351 119 M C -0.564 175.755 176.300 0.032 0.000 1.178 119 M CA -0.629 54.689 55.300 0.030 0.000 1.143 119 M CB 0.177 32.797 32.600 0.034 0.000 1.530 119 M HN 0.473 nan 8.290 nan 0.000 0.461 120 D N 2.888 123.303 120.400 0.025 0.000 2.417 120 D HA 0.411 5.051 4.640 0.001 0.000 0.250 120 D C -1.142 175.175 176.300 0.028 0.000 1.166 120 D CA -0.121 53.894 54.000 0.024 0.000 0.881 120 D CB 0.505 41.316 40.800 0.019 0.000 1.164 120 D HN 0.354 nan 8.370 nan 0.000 0.467 121 L N 2.109 123.350 121.223 0.030 0.000 2.409 121 L HA 0.249 4.589 4.340 0.001 0.000 0.272 121 L C -0.693 176.193 176.870 0.027 0.000 0.980 121 L CA -0.546 54.314 54.840 0.032 0.000 0.826 121 L CB 2.159 44.243 42.059 0.041 0.000 1.268 121 L HN 0.327 nan 8.230 nan 0.000 0.407 122 D N 3.038 123.454 120.400 0.026 0.000 2.741 122 D HA 0.163 4.803 4.640 0.001 0.000 0.233 122 D C -0.575 175.740 176.300 0.025 0.000 1.160 122 D CA 0.258 54.272 54.000 0.024 0.000 1.003 122 D CB 0.506 41.320 40.800 0.024 0.000 1.064 122 D HN 0.127 nan 8.370 nan 0.000 0.503 123 V N 1.403 121.330 119.914 0.021 0.000 2.644 123 V HA 0.250 4.370 4.120 0.001 0.000 0.295 123 V C 0.109 176.211 176.094 0.013 0.000 1.053 123 V CA -0.522 61.788 62.300 0.017 0.000 0.987 123 V CB 2.051 33.879 31.823 0.008 0.000 1.006 123 V HN 0.239 nan 8.190 nan 0.000 0.472 124 E N 3.438 123.646 120.200 0.014 0.000 2.187 124 E HA 0.355 4.706 4.350 0.001 0.000 0.268 124 E C -0.942 175.658 176.600 0.000 0.000 0.896 124 E CA -0.773 55.633 56.400 0.010 0.000 0.766 124 E CB 1.293 31.003 29.700 0.016 0.000 1.142 124 E HN 0.613 nan 8.360 nan 0.000 0.408 125 Q N 3.000 122.796 119.800 -0.006 0.000 2.337 125 Q HA 0.231 4.571 4.340 0.001 0.000 0.270 125 Q C -0.380 175.609 176.000 -0.018 0.000 1.002 125 Q CA 0.357 56.150 55.803 -0.016 0.000 0.888 125 Q CB 0.901 29.630 28.738 -0.015 0.000 1.222 125 Q HN 0.497 nan 8.270 nan 0.000 0.400 126 L N 0.606 121.810 121.223 -0.032 0.000 2.346 126 L HA 0.566 4.907 4.340 0.001 0.000 0.274 126 L C 0.519 177.354 176.870 -0.058 0.000 1.007 126 L CA -1.063 53.753 54.840 -0.040 0.000 0.818 126 L CB 2.004 44.034 42.059 -0.047 0.000 1.284 126 L HN 0.616 nan 8.230 nan 0.000 0.424 127 G N 2.916 111.685 108.800 -0.052 0.000 2.320 127 G HA2 0.577 4.538 3.960 0.001 0.000 0.300 127 G HA3 0.577 4.538 3.960 0.001 0.000 0.300 127 G C -0.478 174.378 174.900 -0.074 0.000 1.126 127 G CA -0.363 44.706 45.100 -0.052 0.000 0.896 127 G HN 0.483 nan 8.290 nan 0.000 0.436 128 I N 4.064 124.586 120.570 -0.081 0.000 2.282 128 I HA 0.179 4.350 4.170 0.001 0.000 0.290 128 I C -1.843 174.263 176.117 -0.020 0.000 1.090 128 I CA -1.575 59.670 61.300 -0.092 0.000 1.231 128 I CB 1.493 39.419 38.000 -0.124 0.000 1.434 128 I HN 0.260 nan 8.210 nan 0.000 0.487 129 P HA 0.116 nan 4.420 nan 0.000 0.271 129 P C -0.317 176.982 177.300 -0.002 0.000 1.380 129 P CA -0.350 62.745 63.100 -0.009 0.000 0.992 129 P CB 0.063 31.753 31.700 -0.017 0.000 1.230 130 E N 2.118 122.322 120.200 0.008 0.000 3.225 130 E HA -0.186 4.165 4.350 0.001 0.000 0.289 130 E C 0.056 176.626 176.600 -0.051 0.000 0.885 130 E CA 1.065 57.467 56.400 0.004 0.000 0.986 130 E CB 0.236 29.936 29.700 0.001 0.000 0.971 130 E HN 0.470 nan 8.360 nan 0.000 0.508 131 Q N 1.685 121.420 119.800 -0.108 0.000 2.377 131 Q HA 0.136 4.476 4.340 0.001 0.000 0.279 131 Q C -1.462 174.310 176.000 -0.380 0.000 1.049 131 Q CA -0.797 54.840 55.803 -0.278 0.000 0.825 131 Q CB 1.607 30.083 28.738 -0.436 0.000 1.401 131 Q HN 0.335 nan 8.270 nan 0.000 0.404 132 E N 2.524 122.543 120.200 -0.302 0.000 2.167 132 E HA 0.203 4.553 4.350 0.001 0.000 0.284 132 E C -1.201 175.221 176.600 -0.297 0.000 1.016 132 E CA -0.077 56.200 56.400 -0.204 0.000 0.817 132 E CB 0.572 30.217 29.700 -0.092 0.000 1.080 132 E HN 0.399 nan 8.360 nan 0.000 0.397 133 Y N 0.741 121.032 120.300 -0.016 0.000 2.299 133 Y HA -0.011 4.539 4.550 0.001 0.000 0.326 133 Y C 1.827 177.717 175.900 -0.017 0.000 1.164 133 Y CA 0.061 58.152 58.100 -0.016 0.000 1.234 133 Y CB 1.443 39.885 38.460 -0.031 0.000 1.219 133 Y HN 0.469 nan 8.280 nan 0.000 0.497 134 S N 1.255 117.027 115.700 0.120 0.000 2.447 134 S HA -0.101 4.370 4.470 0.001 0.000 0.233 134 S C 0.225 174.861 174.600 0.061 0.000 1.006 134 S CA 0.540 58.780 58.200 0.066 0.000 0.957 134 S CB -0.166 63.063 63.200 0.049 0.000 0.773 134 S HN 0.695 nan 8.310 nan 0.000 0.507 135 c N 0.986 119.634 118.600 0.080 0.000 2.642 135 c HA 0.710 5.281 4.570 0.001 0.000 0.344 135 c C -1.248 172.841 174.090 -0.002 0.000 1.110 135 c CA -0.610 55.734 56.329 0.026 0.000 1.298 135 c CB 0.873 43.385 42.510 0.004 0.000 1.827 135 c HN 0.191 nan 8.230 nan 0.000 0.467 136 V N 6.440 126.337 119.914 -0.028 0.000 2.531 136 V HA 0.609 4.730 4.120 0.001 0.000 0.301 136 V C -0.433 175.610 176.094 -0.085 0.000 1.034 136 V CA -0.423 61.830 62.300 -0.078 0.000 0.865 136 V CB 1.823 33.609 31.823 -0.063 0.000 0.995 136 V HN 0.719 nan 8.190 nan 0.000 0.424 137 V N 4.551 124.392 119.914 -0.121 0.000 2.495 137 V HA 0.562 4.683 4.120 0.001 0.000 0.298 137 V C -0.266 175.745 176.094 -0.138 0.000 1.031 137 V CA -0.868 61.369 62.300 -0.105 0.000 0.871 137 V CB 1.891 33.660 31.823 -0.091 0.000 0.988 137 V HN 0.870 nan 8.190 nan 0.000 0.432 138 K N 6.444 126.784 120.400 -0.099 0.000 2.450 138 K HA 0.829 5.150 4.320 0.001 0.000 0.257 138 K C -0.696 175.864 176.600 -0.067 0.000 0.953 138 K CA -0.507 55.718 56.287 -0.104 0.000 0.844 138 K CB 1.232 33.682 32.500 -0.084 0.000 1.103 138 K HN 0.837 nan 8.250 nan 0.000 0.429 139 M N 1.521 121.078 119.600 -0.072 0.000 2.664 139 M HA 0.632 5.113 4.480 0.001 0.000 0.279 139 M C -2.743 173.552 176.300 -0.009 0.000 1.275 139 M CA -2.519 52.768 55.300 -0.022 0.000 0.829 139 M CB 1.983 34.586 32.600 0.006 0.000 1.727 139 M HN 0.166 nan 8.290 nan 0.000 0.459 140 P HA 0.138 nan 4.420 nan 0.000 0.268 140 P C 0.298 177.643 177.300 0.075 0.000 1.204 140 P CA -0.023 63.100 63.100 0.039 0.000 0.768 140 P CB 0.889 32.611 31.700 0.037 0.000 0.842 141 S N 2.267 118.026 115.700 0.099 0.000 2.383 141 S HA -0.119 4.352 4.470 0.001 0.000 0.227 141 S C 2.212 176.916 174.600 0.173 0.000 1.026 141 S CA 1.215 59.526 58.200 0.184 0.000 0.981 141 S CB -1.634 61.716 63.200 0.251 0.000 0.818 141 S HN 0.519 nan 8.310 nan 0.000 0.472 142 G N 1.616 110.478 108.800 0.103 0.000 2.476 142 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 142 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 142 G C 1.349 176.270 174.900 0.035 0.000 1.164 142 G CA 1.053 46.187 45.100 0.056 0.000 0.768 142 G HN 0.651 nan 8.290 nan 0.000 0.560 143 E N -0.702 119.528 120.200 0.050 0.000 2.051 143 E HA -0.133 4.218 4.350 0.001 0.000 0.192 143 E C 2.114 178.726 176.600 0.020 0.000 0.991 143 E CA 0.729 57.145 56.400 0.026 0.000 0.799 143 E CB -0.252 29.473 29.700 0.041 0.000 0.748 143 E HN 0.370 nan 8.360 nan 0.000 0.449 144 F N 1.239 121.139 119.950 -0.083 0.000 2.134 144 F HA -0.109 4.418 4.527 0.000 0.000 0.299 144 F C 2.029 177.752 175.800 -0.127 0.000 1.097 144 F CA 1.443 59.361 58.000 -0.136 0.000 1.264 144 F CB -0.702 38.251 39.000 -0.079 0.000 1.001 144 F HN 0.073 nan 8.300 nan 0.000 0.479 145 A N 0.437 123.146 122.820 -0.185 0.000 1.883 145 A HA -0.263 4.057 4.320 0.001 0.000 0.217 145 A C 2.255 179.671 177.584 -0.280 0.000 1.186 145 A CA 2.058 53.943 52.037 -0.255 0.000 0.624 145 A CB -0.822 18.129 19.000 -0.082 0.000 0.822 145 A HN 0.395 nan 8.150 nan 0.000 0.444 146 R N 0.108 120.493 120.500 -0.191 0.000 2.115 146 R HA 0.050 4.391 4.340 0.001 0.000 0.230 146 R C 1.713 177.879 176.300 -0.224 0.000 1.111 146 R CA 1.500 57.501 56.100 -0.165 0.000 0.976 146 R CB -0.694 29.550 30.300 -0.093 0.000 0.870 146 R HN 0.579 nan 8.270 nan 0.000 0.445 147 I N -0.566 119.822 120.570 -0.303 0.000 2.202 147 I HA -0.328 3.842 4.170 0.001 0.000 0.242 147 I C 1.934 177.809 176.117 -0.402 0.000 1.091 147 I CA 1.213 62.296 61.300 -0.363 0.000 1.368 147 I CB -0.254 37.428 38.000 -0.529 0.000 1.058 147 I HN 0.230 nan 8.210 nan 0.000 0.410 148 C N 0.111 119.087 119.300 -0.539 0.000 2.432 148 C HA -0.102 4.358 4.460 0.001 0.000 0.280 148 C C 2.873 177.632 174.990 -0.385 0.000 1.353 148 C CA 0.547 59.281 59.018 -0.473 0.000 1.766 148 C CB -1.280 26.091 27.740 -0.615 0.000 1.924 148 C HN 0.434 nan 8.230 nan 0.000 0.509 149 R N 0.961 121.240 120.500 -0.368 0.000 2.062 149 R HA -0.080 4.260 4.340 0.001 0.000 0.226 149 R C 1.742 177.722 176.300 -0.533 0.000 1.125 149 R CA 1.404 57.271 56.100 -0.388 0.000 0.966 149 R CB -0.267 29.877 30.300 -0.260 0.000 0.861 149 R HN 0.447 nan 8.270 nan 0.000 0.433 150 D N 0.831 121.041 120.400 -0.317 0.000 2.084 150 D HA -0.170 4.471 4.640 0.001 0.000 0.194 150 D C 1.956 178.145 176.300 -0.185 0.000 0.990 150 D CA 1.178 55.075 54.000 -0.171 0.000 0.826 150 D CB -0.190 40.574 40.800 -0.060 0.000 0.971 150 D HN 0.238 nan 8.370 nan 0.000 0.453 151 L N 1.103 122.217 121.223 -0.182 0.000 2.275 151 L HA -0.108 4.233 4.340 0.001 0.000 0.215 151 L C 2.354 179.144 176.870 -0.133 0.000 1.119 151 L CA 0.859 55.635 54.840 -0.108 0.000 0.790 151 L CB -0.346 41.670 42.059 -0.072 0.000 0.919 151 L HN 0.037 nan 8.230 nan 0.000 0.443 152 S N -2.139 113.409 115.700 -0.255 0.000 2.481 152 S HA -0.129 4.342 4.470 0.001 0.000 0.231 152 S C 1.725 176.222 174.600 -0.170 0.000 0.996 152 S CA 0.373 58.431 58.200 -0.237 0.000 0.942 152 S CB -0.483 62.535 63.200 -0.303 0.000 0.768 152 S HN 0.447 nan 8.310 nan 0.000 0.520 153 H N 1.218 120.246 119.070 -0.070 0.000 2.521 153 H HA 0.178 4.734 4.556 0.001 0.000 0.286 153 H C 1.668 176.972 175.328 -0.040 0.000 1.034 153 H CA 0.877 56.893 56.048 -0.054 0.000 1.278 153 H CB -0.058 29.674 29.762 -0.050 0.000 1.386 153 H HN 0.428 nan 8.280 nan 0.000 0.567 154 I N -1.277 119.329 120.570 0.061 0.000 2.947 154 I HA 0.223 4.394 4.170 0.001 0.000 0.263 154 I C 1.337 177.463 176.117 0.014 0.000 1.130 154 I CA 0.722 62.044 61.300 0.037 0.000 1.448 154 I CB -0.123 37.893 38.000 0.027 0.000 1.222 154 I HN 0.122 nan 8.210 nan 0.000 0.453 155 G N 0.885 109.683 108.800 -0.003 0.000 2.649 155 G HA2 0.315 4.275 3.960 0.001 0.000 0.290 155 G HA3 0.315 4.275 3.960 0.001 0.000 0.290 155 G C -0.776 174.109 174.900 -0.026 0.000 1.426 155 G CA 0.053 45.148 45.100 -0.007 0.000 0.794 155 G HN 0.219 nan 8.290 nan 0.000 0.483 156 D N -1.240 119.147 120.400 -0.022 0.000 2.349 156 D HA 0.448 5.088 4.640 0.001 0.000 0.215 156 D C 0.959 177.250 176.300 -0.016 0.000 1.016 156 D CA 0.732 54.710 54.000 -0.037 0.000 0.870 156 D CB 0.657 41.438 40.800 -0.031 0.000 0.917 156 D HN 0.576 nan 8.370 nan 0.000 0.524 157 A N 0.128 122.952 122.820 0.008 0.000 2.374 157 A HA 0.660 4.981 4.320 0.001 0.000 0.317 157 A C -1.172 176.445 177.584 0.056 0.000 1.094 157 A CA -0.860 51.201 52.037 0.040 0.000 0.765 157 A CB 2.242 21.262 19.000 0.034 0.000 1.268 157 A HN 0.159 nan 8.150 nan 0.000 0.438 158 V N 2.369 122.348 119.914 0.108 0.000 2.604 158 V HA 0.644 4.764 4.120 0.001 0.000 0.305 158 V C -1.019 175.166 176.094 0.151 0.000 1.043 158 V CA -0.453 61.935 62.300 0.148 0.000 0.888 158 V CB 1.918 33.872 31.823 0.218 0.000 0.995 158 V HN 0.761 nan 8.190 nan 0.000 0.429 159 V N 7.900 127.880 119.914 0.109 0.000 2.398 159 V HA 0.530 4.650 4.120 0.001 0.000 0.286 159 V C -0.057 176.065 176.094 0.046 0.000 1.026 159 V CA -0.373 61.952 62.300 0.042 0.000 0.868 159 V CB 1.488 33.314 31.823 0.004 0.000 0.982 159 V HN 0.690 nan 8.190 nan 0.000 0.443 160 I N 3.572 124.153 120.570 0.017 0.000 2.406 160 I HA 0.450 4.620 4.170 0.001 0.000 0.290 160 I C -0.045 175.995 176.117 -0.129 0.000 0.999 160 I CA -0.092 61.151 61.300 -0.095 0.000 1.124 160 I CB 1.947 39.982 38.000 0.060 0.000 1.289 160 I HN 0.487 nan 8.210 nan 0.000 0.441 161 S N 4.925 120.496 115.700 -0.216 0.000 2.707 161 S HA 0.300 4.770 4.470 0.001 0.000 0.312 161 S C -0.756 173.756 174.600 -0.146 0.000 1.116 161 S CA -0.387 57.731 58.200 -0.138 0.000 1.078 161 S CB 1.106 64.246 63.200 -0.099 0.000 0.997 161 S HN 0.618 nan 8.310 nan 0.000 0.477 162 c N 4.410 122.951 118.600 -0.099 0.000 2.246 162 c HA 0.844 5.414 4.570 0.001 0.000 0.329 162 c C 0.678 174.738 174.090 -0.051 0.000 1.221 162 c CA -0.113 56.169 56.329 -0.079 0.000 1.697 162 c CB -1.228 41.249 42.510 -0.055 0.000 2.312 162 c HN 0.935 nan 8.230 nan 0.000 0.509 163 A N 4.532 127.324 122.820 -0.046 0.000 2.479 163 A HA 0.617 4.938 4.320 0.001 0.000 0.296 163 A C 0.729 178.299 177.584 -0.022 0.000 1.121 163 A CA -0.592 51.427 52.037 -0.030 0.000 0.743 163 A CB 0.848 19.832 19.000 -0.028 0.000 1.323 163 A HN 0.811 nan 8.150 nan 0.000 0.415 164 K N 0.211 120.602 120.400 -0.016 0.000 1.987 164 K HA -0.304 4.016 4.320 0.001 0.000 0.232 164 K C 1.006 177.600 176.600 -0.011 0.000 1.034 164 K CA 2.482 58.763 56.287 -0.011 0.000 1.013 164 K CB -0.621 31.873 32.500 -0.009 0.000 0.736 164 K HN 0.809 nan 8.250 nan 0.000 0.446 165 D N -0.768 119.626 120.400 -0.009 0.000 2.643 165 D HA -0.223 4.417 4.640 0.001 0.000 0.355 165 D C 1.320 177.616 176.300 -0.006 0.000 1.291 165 D CA 2.030 56.026 54.000 -0.006 0.000 1.222 165 D CB -0.732 40.065 40.800 -0.005 0.000 1.728 165 D HN 0.554 nan 8.370 nan 0.000 0.579 166 G N -1.673 107.121 108.800 -0.010 0.000 3.420 166 G HA2 0.463 4.424 3.960 0.001 0.000 0.183 166 G HA3 0.463 4.424 3.960 0.001 0.000 0.183 166 G C -1.269 173.611 174.900 -0.033 0.000 1.315 166 G CA 0.443 45.537 45.100 -0.011 0.000 0.958 166 G HN 0.498 nan 8.290 nan 0.000 0.745 167 V N 0.443 120.334 119.914 -0.038 0.000 2.891 167 V HA 0.740 4.860 4.120 0.001 0.000 0.304 167 V C -1.630 174.384 176.094 -0.135 0.000 1.171 167 V CA -0.716 61.512 62.300 -0.120 0.000 0.943 167 V CB 1.929 33.669 31.823 -0.139 0.000 1.037 167 V HN 0.807 nan 8.190 nan 0.000 0.427 168 K N 5.192 125.450 120.400 -0.237 0.000 2.316 168 K HA 0.732 5.053 4.320 0.001 0.000 0.251 168 K C -1.981 174.429 176.600 -0.315 0.000 0.934 168 K CA -0.494 55.712 56.287 -0.135 0.000 0.802 168 K CB 1.768 34.237 32.500 -0.052 0.000 1.171 168 K HN 0.515 nan 8.250 nan 0.000 0.426 169 F N 1.261 121.242 119.950 0.052 0.000 2.482 169 F HA 0.466 4.993 4.527 0.001 0.000 0.331 169 F C -0.080 175.744 175.800 0.039 0.000 1.115 169 F CA -0.562 57.475 58.000 0.062 0.000 0.955 169 F CB 2.512 41.556 39.000 0.074 0.000 1.136 169 F HN 0.343 nan 8.300 nan 0.000 0.452 170 S N 1.419 117.233 115.700 0.190 0.000 2.549 170 S HA 0.947 5.418 4.470 0.001 0.000 0.280 170 S C -1.064 173.588 174.600 0.087 0.000 1.109 170 S CA -0.594 57.671 58.200 0.109 0.000 0.905 170 S CB 2.012 65.248 63.200 0.059 0.000 1.081 170 S HN 0.863 nan 8.310 nan 0.000 0.477 171 A N 1.602 124.458 122.820 0.060 0.000 2.599 171 A HA 0.961 5.282 4.320 0.001 0.000 0.290 171 A C -1.094 176.506 177.584 0.027 0.000 1.101 171 A CA -0.633 51.428 52.037 0.039 0.000 0.674 171 A CB 1.371 20.390 19.000 0.032 0.000 1.277 171 A HN 1.428 nan 8.150 nan 0.000 0.419 172 S N -1.153 114.558 115.700 0.018 0.000 2.552 172 S HA 0.907 5.377 4.470 0.001 0.000 0.272 172 S C -0.313 174.294 174.600 0.010 0.000 1.150 172 S CA 0.086 58.295 58.200 0.014 0.000 0.849 172 S CB 1.028 64.236 63.200 0.013 0.000 1.113 172 S HN 2.649 nan 8.310 nan 0.000 0.458 173 G N 0.406 109.212 108.800 0.009 0.000 2.490 173 G HA2 0.473 4.433 3.960 0.001 0.000 0.308 173 G HA3 0.473 4.433 3.960 0.001 0.000 0.308 173 G C -0.021 174.882 174.900 0.006 0.000 1.286 173 G CA -0.009 45.096 45.100 0.007 0.000 0.825 173 G HN 0.760 nan 8.290 nan 0.000 0.479 174 E N -0.795 119.408 120.200 0.004 0.000 2.164 174 E HA -0.203 4.148 4.350 0.001 0.000 0.206 174 E C 2.363 178.965 176.600 0.003 0.000 1.032 174 E CA 1.764 58.165 56.400 0.003 0.000 0.832 174 E CB -0.157 29.544 29.700 0.001 0.000 0.742 174 E HN 0.399 nan 8.360 nan 0.000 0.460 175 L N -1.158 120.068 121.223 0.004 0.000 2.093 175 L HA 0.001 4.342 4.340 0.001 0.000 0.208 175 L C 1.420 178.293 176.870 0.005 0.000 1.085 175 L CA 0.936 55.778 54.840 0.003 0.000 0.755 175 L CB -0.136 41.927 42.059 0.006 0.000 0.904 175 L HN 0.388 nan 8.230 nan 0.000 0.435 176 G N -1.376 107.429 108.800 0.008 0.000 2.356 176 G HA2 -0.017 3.944 3.960 0.001 0.000 0.266 176 G HA3 -0.017 3.944 3.960 0.001 0.000 0.266 176 G C -1.700 173.207 174.900 0.012 0.000 1.312 176 G CA -0.737 44.368 45.100 0.009 0.000 0.922 176 G HN 0.191 nan 8.290 nan 0.000 0.480 177 N N -0.765 117.943 118.700 0.014 0.000 2.335 177 N HA 0.681 5.422 4.740 0.001 0.000 0.304 177 N C -0.250 175.273 175.510 0.022 0.000 1.135 177 N CA -0.077 52.983 53.050 0.017 0.000 0.817 177 N CB 2.382 40.878 38.487 0.016 0.000 1.294 177 N HN 0.965 nan 8.380 nan 0.000 0.497 178 G N -0.000 108.817 108.800 0.028 0.000 2.731 178 G HA2 0.540 4.501 3.960 0.001 0.000 0.298 178 G HA3 0.540 4.501 3.960 0.001 0.000 0.298 178 G C -1.581 173.347 174.900 0.047 0.000 1.424 178 G CA -0.646 44.474 45.100 0.034 0.000 1.029 178 G HN 0.767 nan 8.290 nan 0.000 0.518 179 N N -0.350 118.382 118.700 0.053 0.000 2.357 179 N HA 0.738 5.479 4.740 0.001 0.000 0.284 179 N C -1.336 174.229 175.510 0.092 0.000 1.236 179 N CA -0.938 52.160 53.050 0.080 0.000 0.774 179 N CB 2.126 40.654 38.487 0.068 0.000 1.534 179 N HN 0.394 nan 8.380 nan 0.000 0.478 180 I N -0.023 120.637 120.570 0.150 0.000 2.466 180 I HA 0.351 4.521 4.170 0.001 0.000 0.289 180 I C -0.716 175.529 176.117 0.214 0.000 1.026 180 I CA -0.859 60.536 61.300 0.159 0.000 1.078 180 I CB 1.834 39.921 38.000 0.144 0.000 1.249 180 I HN 0.564 nan 8.210 nan 0.000 0.429 181 K N 7.249 127.733 120.400 0.140 0.000 2.244 181 K HA 0.725 5.046 4.320 0.001 0.000 0.260 181 K C -1.459 175.213 176.600 0.121 0.000 0.951 181 K CA -0.704 55.655 56.287 0.121 0.000 0.826 181 K CB 2.460 34.999 32.500 0.064 0.000 1.108 181 K HN 0.528 nan 8.250 nan 0.000 0.433 182 L N 2.372 123.675 121.223 0.133 0.000 2.341 182 L HA 0.336 4.677 4.340 0.001 0.000 0.278 182 L C -0.005 176.906 176.870 0.068 0.000 1.005 182 L CA -0.599 54.312 54.840 0.119 0.000 0.818 182 L CB 2.056 44.226 42.059 0.186 0.000 1.259 182 L HN 1.000 nan 8.230 nan 0.000 0.418 183 S N 2.318 118.048 115.700 0.050 0.000 2.751 183 S HA 0.604 5.074 4.470 0.001 0.000 0.310 183 S C -0.676 173.938 174.600 0.024 0.000 1.128 183 S CA -0.691 57.526 58.200 0.030 0.000 0.931 183 S CB 2.572 65.785 63.200 0.023 0.000 1.177 183 S HN 0.663 nan 8.310 nan 0.000 0.530 195 V N 2.638 122.557 119.914 0.007 0.000 2.407 195 V HA 0.782 4.902 4.120 0.001 0.000 0.291 195 V C 0.265 176.359 176.094 0.000 0.000 1.018 195 V CA 0.094 62.398 62.300 0.007 0.000 0.842 195 V CB 1.757 33.594 31.823 0.023 0.000 0.996 195 V HN 1.247 nan 8.190 nan 0.000 0.426 196 T N 3.432 117.979 114.554 -0.011 0.000 2.807 196 T HA 0.825 5.175 4.350 0.001 0.000 0.279 196 T C -0.700 173.987 174.700 -0.021 0.000 0.993 196 T CA -0.530 61.562 62.100 -0.014 0.000 0.970 196 T CB 1.445 70.302 68.868 -0.019 0.000 0.950 196 T HN 0.350 nan 8.240 nan 0.000 0.441 197 I N 1.847 122.407 120.570 -0.016 0.000 2.603 197 I HA 0.595 4.766 4.170 0.001 0.000 0.300 197 I C -0.331 175.774 176.117 -0.019 0.000 1.017 197 I CA -0.944 60.343 61.300 -0.022 0.000 1.098 197 I CB 2.192 40.182 38.000 -0.018 0.000 1.279 197 I HN 0.591 nan 8.210 nan 0.000 0.437 198 E N 5.317 125.505 120.200 -0.021 0.000 2.761 198 E HA 0.395 4.746 4.350 0.001 0.000 0.266 198 E C -1.046 175.549 176.600 -0.008 0.000 1.097 198 E CA -0.138 56.254 56.400 -0.014 0.000 0.773 198 E CB 1.138 30.829 29.700 -0.016 0.000 1.453 198 E HN 0.491 nan 8.360 nan 0.000 0.388 199 M N 1.980 121.576 119.600 -0.007 0.000 2.513 199 M HA 0.488 4.969 4.480 0.001 0.000 0.250 199 M C 0.268 176.568 176.300 0.001 0.000 1.145 199 M CA 0.120 55.418 55.300 -0.004 0.000 0.948 199 M CB 0.907 33.502 32.600 -0.009 0.000 1.405 199 M HN 0.490 nan 8.290 nan 0.000 0.546 200 N N -1.761 116.940 118.700 0.001 0.000 2.126 200 N HA 0.014 4.754 4.740 0.001 0.000 0.308 200 N C -1.727 173.784 175.510 0.000 0.000 1.133 200 N CA -0.020 53.031 53.050 0.002 0.000 0.712 200 N CB 0.757 39.248 38.487 0.007 0.000 1.868 200 N HN 0.642 nan 8.380 nan 0.000 0.741 201 E N 0.547 120.747 120.200 0.001 0.000 2.846 201 E HA 0.197 4.547 4.350 0.001 0.000 0.363 201 E C -3.107 173.492 176.600 -0.002 0.000 0.933 201 E CA -1.210 55.189 56.400 -0.001 0.000 0.766 201 E CB 1.220 30.919 29.700 -0.001 0.000 1.404 201 E HN -0.088 nan 8.360 nan 0.000 0.408 202 P HA -0.033 nan 4.420 nan 0.000 0.268 202 P C -0.744 176.550 177.300 -0.009 0.000 1.189 202 P CA -0.020 63.074 63.100 -0.011 0.000 0.771 202 P CB 0.547 32.239 31.700 -0.015 0.000 0.822 203 V N 1.355 121.261 119.914 -0.014 0.000 2.841 203 V HA 0.557 4.678 4.120 0.001 0.000 0.310 203 V C -0.545 175.534 176.094 -0.025 0.000 1.090 203 V CA -0.729 61.565 62.300 -0.009 0.000 0.930 203 V CB 1.847 33.677 31.823 0.012 0.000 1.014 203 V HN 0.516 nan 8.190 nan 0.000 0.425 204 Q N 2.987 122.768 119.800 -0.031 0.000 2.304 204 Q HA 0.841 5.182 4.340 0.001 0.000 0.270 204 Q C -2.196 173.757 176.000 -0.078 0.000 1.035 204 Q CA -0.554 55.218 55.803 -0.051 0.000 0.781 204 Q CB 2.197 30.906 28.738 -0.050 0.000 1.261 204 Q HN 0.792 nan 8.270 nan 0.000 0.444 205 L N 1.591 122.746 121.223 -0.115 0.000 2.359 205 L HA 0.690 5.031 4.340 0.001 0.000 0.256 205 L C -0.741 175.905 176.870 -0.372 0.000 1.026 205 L CA -0.764 53.906 54.840 -0.284 0.000 0.828 205 L CB 2.886 44.709 42.059 -0.394 0.000 1.406 205 L HN 0.594 nan 8.230 nan 0.000 0.413 206 T N 0.553 114.781 114.554 -0.542 0.000 2.841 206 T HA 0.768 5.118 4.350 0.001 0.000 0.283 206 T C -1.204 173.156 174.700 -0.566 0.000 1.000 206 T CA -0.352 61.523 62.100 -0.375 0.000 0.977 206 T CB 1.109 69.876 68.868 -0.168 0.000 0.979 206 T HN 0.137 nan 8.240 nan 0.000 0.446 207 F N 0.739 120.731 119.950 0.070 0.000 2.613 207 F HA 0.691 5.218 4.527 0.001 0.000 0.314 207 F C 0.052 175.893 175.800 0.068 0.000 1.075 207 F CA -1.453 56.597 58.000 0.084 0.000 0.945 207 F CB 1.456 40.527 39.000 0.118 0.000 1.310 207 F HN 0.628 nan 8.300 nan 0.000 0.467 208 A N 2.382 125.382 122.820 0.299 0.000 2.302 208 A HA 0.475 4.795 4.320 0.001 0.000 0.295 208 A C 0.791 178.418 177.584 0.071 0.000 1.235 208 A CA -0.303 51.839 52.037 0.175 0.000 0.876 208 A CB 0.065 19.212 19.000 0.245 0.000 1.133 208 A HN 0.961 nan 8.150 nan 0.000 0.533 209 L N 1.991 123.198 121.223 -0.027 0.000 2.265 209 L HA -0.171 4.169 4.340 0.001 0.000 0.215 209 L C 2.722 179.396 176.870 -0.327 0.000 1.117 209 L CA 1.380 56.134 54.840 -0.144 0.000 0.782 209 L CB -0.308 41.665 42.059 -0.143 0.000 0.914 209 L HN 0.968 nan 8.230 nan 0.000 0.441 210 R N -0.380 119.889 120.500 -0.386 0.000 2.080 210 R HA -0.234 4.106 4.340 0.001 0.000 0.236 210 R C 2.308 177.948 176.300 -1.099 0.000 1.137 210 R CA 2.087 57.752 56.100 -0.725 0.000 0.943 210 R CB -0.418 29.481 30.300 -0.667 0.000 0.846 210 R HN 0.255 nan 8.270 nan 0.000 0.431 211 Y N 0.614 120.556 120.300 -0.597 0.000 2.242 211 Y HA -0.134 4.416 4.550 0.001 0.000 0.291 211 Y C 2.248 177.457 175.900 -1.152 0.000 1.137 211 Y CA 1.109 58.784 58.100 -0.709 0.000 1.181 211 Y CB -0.156 38.051 38.460 -0.422 0.000 0.989 211 Y HN 0.055 nan 8.280 nan 0.000 0.527 212 L N -0.125 120.699 121.223 -0.665 0.000 2.083 212 L HA -0.257 4.084 4.340 0.001 0.000 0.209 212 L C 1.789 178.386 176.870 -0.455 0.000 1.083 212 L CA 1.149 55.673 54.840 -0.528 0.000 0.752 212 L CB -0.476 41.447 42.059 -0.227 0.000 0.899 212 L HN 0.318 nan 8.230 nan 0.000 0.433 213 N N -0.474 117.926 118.700 -0.501 0.000 2.331 213 N HA -0.113 4.627 4.740 0.001 0.000 0.180 213 N C 1.681 177.044 175.510 -0.245 0.000 1.019 213 N CA 0.997 53.812 53.050 -0.392 0.000 0.881 213 N CB -0.145 38.085 38.487 -0.429 0.000 0.972 213 N HN 0.160 nan 8.380 nan 0.000 0.435 214 F N 0.970 120.732 119.950 -0.314 0.000 2.075 214 F HA -0.074 4.453 4.527 0.001 0.000 0.297 214 F C 2.031 177.741 175.800 -0.150 0.000 1.113 214 F CA 0.488 58.364 58.000 -0.206 0.000 1.218 214 F CB -1.268 37.633 39.000 -0.164 0.000 0.984 214 F HN -0.086 nan 8.300 nan 0.000 0.472 215 F N 0.840 120.699 119.950 -0.152 0.000 2.091 215 F HA -0.224 4.303 4.527 0.001 0.000 0.299 215 F C 2.797 178.415 175.800 -0.304 0.000 1.103 215 F CA 1.567 59.185 58.000 -0.636 0.000 1.228 215 F CB -2.356 36.305 39.000 -0.566 0.000 0.984 215 F HN 0.071 nan 8.300 nan 0.000 0.477 216 T N -2.020 112.573 114.554 0.065 0.000 3.077 216 T HA -0.139 4.212 4.350 0.001 0.000 0.269 216 T C 1.666 176.336 174.700 -0.050 0.000 1.146 216 T CA 0.675 62.808 62.100 0.055 0.000 1.091 216 T CB -0.342 68.493 68.868 -0.054 0.000 0.892 216 T HN 0.108 nan 8.240 nan 0.000 0.533 217 K N 1.331 121.704 120.400 -0.045 0.000 2.280 217 K HA 0.181 4.502 4.320 0.001 0.000 0.202 217 K C 2.396 178.936 176.600 -0.101 0.000 1.047 217 K CA 1.020 57.285 56.287 -0.038 0.000 0.942 217 K CB -0.639 31.876 32.500 0.024 0.000 0.739 217 K HN 0.584 nan 8.250 nan 0.000 0.457 218 A N 0.965 123.639 122.820 -0.243 0.000 2.216 218 A HA -0.073 4.248 4.320 0.001 0.000 0.214 218 A C 2.010 179.329 177.584 -0.441 0.000 1.160 218 A CA 1.257 53.048 52.037 -0.411 0.000 0.725 218 A CB -0.662 17.912 19.000 -0.711 0.000 0.784 218 A HN 0.218 nan 8.150 nan 0.000 0.472 219 T N 1.244 115.626 114.554 -0.286 0.000 2.721 219 T HA -0.122 4.228 4.350 0.001 0.000 0.268 219 T C -0.311 174.387 174.700 -0.004 0.000 1.038 219 T CA 2.033 64.100 62.100 -0.055 0.000 1.145 219 T CB -1.014 67.873 68.868 0.031 0.000 0.858 219 T HN 0.429 nan 8.240 nan 0.000 0.459 220 P HA 0.114 nan 4.420 nan 0.000 0.226 220 P C 1.242 178.546 177.300 0.008 0.000 1.153 220 P CA 0.623 63.721 63.100 -0.004 0.000 0.777 220 P CB -0.210 31.481 31.700 -0.015 0.000 0.794 221 L N -2.340 118.882 121.223 -0.002 0.000 2.465 221 L HA 0.010 4.351 4.340 0.001 0.000 0.224 221 L C 0.918 177.832 176.870 0.073 0.000 1.145 221 L CA 0.697 55.553 54.840 0.027 0.000 0.834 221 L CB -0.106 41.964 42.059 0.019 0.000 0.944 221 L HN -0.027 nan 8.230 nan 0.000 0.451 222 S N -2.138 113.627 115.700 0.108 0.000 2.578 222 S HA 0.143 4.614 4.470 0.001 0.000 0.285 222 S C 0.483 175.160 174.600 0.129 0.000 1.126 222 S CA -0.216 58.059 58.200 0.127 0.000 0.878 222 S CB 1.247 64.559 63.200 0.186 0.000 1.091 222 S HN 0.093 nan 8.310 nan 0.000 0.450 223 S N 1.528 117.278 115.700 0.083 0.000 2.593 223 S HA 0.271 4.741 4.470 0.001 0.000 0.217 223 S C 0.636 175.275 174.600 0.065 0.000 0.966 223 S CA 0.577 58.818 58.200 0.069 0.000 0.914 223 S CB -0.590 62.636 63.200 0.043 0.000 0.776 223 S HN 1.170 nan 8.310 nan 0.000 0.523 224 T N -1.744 112.848 114.554 0.064 0.000 2.896 224 T HA 0.751 5.101 4.350 0.001 0.000 0.297 224 T C -0.989 173.688 174.700 -0.039 0.000 1.108 224 T CA -0.739 61.369 62.100 0.014 0.000 1.004 224 T CB 1.685 70.543 68.868 -0.016 0.000 1.159 224 T HN 0.289 nan 8.240 nan 0.000 0.499 225 V N 1.437 121.265 119.914 -0.144 0.000 3.007 225 V HA 0.871 4.991 4.120 0.001 0.000 0.311 225 V C -0.932 174.956 176.094 -0.343 0.000 1.120 225 V CA -0.320 61.753 62.300 -0.378 0.000 0.980 225 V CB 2.437 33.973 31.823 -0.477 0.000 1.033 225 V HN 1.466 nan 8.190 nan 0.000 0.429 226 T N 4.426 118.737 114.554 -0.405 0.000 2.824 226 T HA 0.736 5.086 4.350 0.001 0.000 0.282 226 T C -0.871 173.579 174.700 -0.417 0.000 0.993 226 T CA -0.607 61.289 62.100 -0.340 0.000 0.967 226 T CB 1.264 69.969 68.868 -0.273 0.000 0.960 226 T HN 0.599 nan 8.240 nan 0.000 0.441 227 L N 2.363 123.356 121.223 -0.382 0.000 2.307 227 L HA 0.659 4.999 4.340 0.001 0.000 0.284 227 L C 0.096 176.766 176.870 -0.335 0.000 1.023 227 L CA -0.825 53.780 54.840 -0.391 0.000 0.810 227 L CB 2.005 43.842 42.059 -0.369 0.000 1.231 227 L HN 0.688 nan 8.230 nan 0.000 0.423 228 S N 3.992 119.437 115.700 -0.424 0.000 2.552 228 S HA 0.771 5.242 4.470 0.001 0.000 0.314 228 S C -0.563 173.820 174.600 -0.361 0.000 1.099 228 S CA -0.594 57.288 58.200 -0.531 0.000 1.070 228 S CB 1.430 63.949 63.200 -1.135 0.000 0.998 228 S HN 0.468 nan 8.310 nan 0.000 0.474 229 M N 2.275 121.832 119.600 -0.072 0.000 2.457 229 M HA 0.540 5.020 4.480 0.001 0.000 0.300 229 M C -0.763 175.685 176.300 0.246 0.000 1.141 229 M CA -0.386 54.992 55.300 0.130 0.000 0.901 229 M CB 2.530 35.199 32.600 0.115 0.000 1.687 229 M HN 0.464 nan 8.290 nan 0.000 0.449 230 S N 0.800 116.660 115.700 0.266 0.000 2.632 230 S HA 0.794 5.264 4.470 0.001 0.000 0.289 230 S C -0.625 174.040 174.600 0.108 0.000 1.115 230 S CA -1.004 57.288 58.200 0.153 0.000 0.889 230 S CB 1.974 65.234 63.200 0.100 0.000 1.116 230 S HN 0.850 nan 8.310 nan 0.000 0.486 231 A N 2.007 124.861 122.820 0.057 0.000 2.598 231 A HA 0.178 4.499 4.320 0.001 0.000 0.239 231 A C 0.295 177.904 177.584 0.041 0.000 1.032 231 A CA 0.307 52.364 52.037 0.033 0.000 0.760 231 A CB -0.688 18.321 19.000 0.014 0.000 0.946 231 A HN 0.913 nan 8.150 nan 0.000 0.512 232 D N -0.797 119.620 120.400 0.029 0.000 2.706 232 D HA -0.158 4.483 4.640 0.001 0.000 0.230 232 D C 0.122 176.462 176.300 0.067 0.000 1.184 232 D CA 1.416 55.435 54.000 0.033 0.000 0.628 232 D CB -2.113 38.696 40.800 0.015 0.000 1.019 232 D HN 1.331 nan 8.370 nan 0.000 0.415 233 V N -4.805 115.178 119.914 0.116 0.000 3.114 233 V HA 0.735 4.856 4.120 0.001 0.000 0.308 233 V C -2.681 173.561 176.094 0.246 0.000 1.168 233 V CA -2.081 60.313 62.300 0.157 0.000 1.015 233 V CB 2.639 34.547 31.823 0.140 0.000 1.050 233 V HN -0.201 nan 8.190 nan 0.000 0.433 234 P HA 0.218 nan 4.420 nan 0.000 0.268 234 P C -0.386 177.080 177.300 0.276 0.000 1.204 234 P CA -0.011 63.276 63.100 0.312 0.000 0.768 234 P CB 0.735 32.620 31.700 0.308 0.000 0.842 235 L N 4.914 126.242 121.223 0.175 0.000 2.461 235 L HA 0.156 4.497 4.340 0.001 0.000 0.272 235 L C -0.672 176.049 176.870 -0.248 0.000 1.197 235 L CA 0.162 54.945 54.840 -0.094 0.000 0.836 235 L CB 0.525 42.288 42.059 -0.493 0.000 1.105 235 L HN 0.124 nan 8.230 nan 0.000 0.477 236 V N 5.579 125.226 119.914 -0.445 0.000 2.409 236 V HA 0.431 4.551 4.120 0.001 0.000 0.291 236 V C -0.322 175.462 176.094 -0.516 0.000 1.020 236 V CA -0.740 61.168 62.300 -0.653 0.000 0.848 236 V CB 1.466 32.789 31.823 -0.833 0.000 0.990 236 V HN 0.590 nan 8.190 nan 0.000 0.430 237 V N 4.174 123.829 119.914 -0.432 0.000 2.394 237 V HA 0.557 4.678 4.120 0.001 0.000 0.282 237 V C -0.095 175.824 176.094 -0.291 0.000 1.031 237 V CA -0.461 61.632 62.300 -0.345 0.000 0.881 237 V CB 1.506 33.243 31.823 -0.144 0.000 0.982 237 V HN 1.004 nan 8.190 nan 0.000 0.451 238 E N 3.382 123.327 120.200 -0.425 0.000 2.248 238 E HA 0.577 4.927 4.350 0.001 0.000 0.267 238 E C -2.058 174.282 176.600 -0.434 0.000 0.877 238 E CA -0.676 55.531 56.400 -0.321 0.000 0.759 238 E CB 1.885 31.388 29.700 -0.328 0.000 1.182 238 E HN 0.631 nan 8.360 nan 0.000 0.418 239 Y N 2.457 122.757 120.300 -0.000 0.000 2.326 239 Y HA 0.337 4.888 4.550 0.000 0.000 0.331 239 Y C -0.204 175.722 175.900 0.043 0.000 0.962 239 Y CA -0.967 57.155 58.100 0.038 0.000 1.167 239 Y CB 1.684 40.203 38.460 0.098 0.000 1.148 239 Y HN 0.269 nan 8.280 nan 0.000 0.463 240 K N 4.316 124.795 120.400 0.131 0.000 2.298 240 K HA 0.445 4.765 4.320 0.001 0.000 0.280 240 K C -0.634 176.032 176.600 0.109 0.000 1.032 240 K CA -0.198 56.156 56.287 0.111 0.000 0.958 240 K CB 1.045 33.576 32.500 0.052 0.000 0.978 240 K HN 0.599 nan 8.250 nan 0.000 0.472 241 I N 2.820 123.441 120.570 0.087 0.000 2.337 241 I HA 0.121 4.291 4.170 0.001 0.000 0.285 241 I C 0.277 176.399 176.117 0.009 0.000 1.041 241 I CA -0.726 60.599 61.300 0.042 0.000 1.199 241 I CB 1.196 39.207 38.000 0.017 0.000 1.370 241 I HN 0.753 nan 8.210 nan 0.000 0.470 242 A N 5.848 128.673 122.820 0.007 0.000 1.700 242 A HA -0.221 4.099 4.320 0.001 0.000 0.334 242 A C 1.143 178.718 177.584 -0.015 0.000 0.978 242 A CA 0.786 52.820 52.037 -0.006 0.000 1.490 242 A CB -0.885 18.104 19.000 -0.018 0.000 0.700 242 A HN 0.934 nan 8.150 nan 0.000 0.210 243 D N 0.176 120.575 120.400 -0.001 0.000 3.028 243 D HA -0.355 4.285 4.640 0.001 0.000 0.218 243 D C 0.876 177.166 176.300 -0.017 0.000 1.190 243 D CA 2.000 55.999 54.000 -0.003 0.000 0.875 243 D CB -1.536 39.261 40.800 -0.005 0.000 1.080 243 D HN 1.087 nan 8.370 nan 0.000 0.390 244 M N -2.542 117.035 119.600 -0.038 0.000 2.441 244 M HA 0.401 4.882 4.480 0.001 0.000 0.244 244 M C 1.022 177.288 176.300 -0.057 0.000 1.122 244 M CA 1.106 56.370 55.300 -0.060 0.000 1.041 244 M CB 1.268 33.792 32.600 -0.126 0.000 1.438 244 M HN 0.026 nan 8.290 nan 0.000 0.484 245 G N 0.458 109.233 108.800 -0.041 0.000 2.480 245 G HA2 0.190 4.150 3.960 0.001 0.000 0.109 245 G HA3 0.190 4.150 3.960 0.001 0.000 0.109 245 G C -1.279 173.618 174.900 -0.005 0.000 1.172 245 G CA -0.252 44.791 45.100 -0.094 0.000 1.091 245 G HN 0.811 nan 8.290 nan 0.000 0.464 246 H N -1.757 117.312 119.070 -0.002 0.000 2.917 246 H HA 0.672 5.228 4.556 0.001 0.000 0.299 246 H C -2.339 172.973 175.328 -0.026 0.000 1.418 246 H CA -0.852 55.196 56.048 -0.001 0.000 1.138 246 H CB 1.484 31.238 29.762 -0.013 0.000 1.830 246 H HN 0.998 nan 8.280 nan 0.000 0.514 247 L N 1.666 123.031 121.223 0.236 0.000 2.372 247 L HA 0.445 4.785 4.340 0.001 0.000 0.274 247 L C -0.738 176.131 176.870 -0.001 0.000 0.988 247 L CA -0.343 54.530 54.840 0.054 0.000 0.833 247 L CB 1.418 43.473 42.059 -0.007 0.000 1.236 247 L HN 0.586 nan 8.230 nan 0.000 0.410 248 K N 4.563 124.876 120.400 -0.145 0.000 2.244 248 K HA 0.534 4.854 4.320 0.001 0.000 0.260 248 K C -1.650 174.708 176.600 -0.403 0.000 0.951 248 K CA -0.558 55.580 56.287 -0.248 0.000 0.826 248 K CB 1.806 34.186 32.500 -0.199 0.000 1.108 248 K HN 0.397 nan 8.250 nan 0.000 0.433 249 Y N 1.451 121.537 120.300 -0.356 0.000 2.429 249 Y HA 0.364 4.914 4.550 0.001 0.000 0.342 249 Y C -0.725 174.827 175.900 -0.580 0.000 1.004 249 Y CA -0.827 56.950 58.100 -0.537 0.000 1.075 249 Y CB 1.344 39.056 38.460 -1.246 0.000 1.214 249 Y HN 0.405 nan 8.280 nan 0.000 0.455 250 Y N 2.779 122.963 120.300 -0.193 0.000 2.409 250 Y HA 0.590 5.141 4.550 0.001 0.000 0.343 250 Y C -1.014 174.917 175.900 0.052 0.000 0.973 250 Y CA -1.100 56.953 58.100 -0.077 0.000 1.064 250 Y CB 1.840 40.288 38.460 -0.020 0.000 1.207 250 Y HN 0.428 nan 8.280 nan 0.000 0.452 251 L N 3.081 124.436 121.223 0.220 0.000 2.376 251 L HA 0.843 5.184 4.340 0.001 0.000 0.275 251 L C -0.464 176.566 176.870 0.267 0.000 0.987 251 L CA -0.810 54.178 54.840 0.247 0.000 0.828 251 L CB 1.238 43.431 42.059 0.224 0.000 1.249 251 L HN 0.718 nan 8.230 nan 0.000 0.409 252 A N 6.601 129.559 122.820 0.229 0.000 2.450 252 A HA 0.576 4.896 4.320 0.001 0.000 0.255 252 A C -2.244 175.533 177.584 0.323 0.000 1.096 252 A CA -1.052 51.129 52.037 0.240 0.000 0.778 252 A CB -0.734 18.347 19.000 0.134 0.000 1.031 252 A HN 0.632 nan 8.150 nan 0.000 0.494 253 P HA -0.072 nan 4.420 nan 0.000 0.257 253 P C -0.252 177.052 177.300 0.007 0.000 1.162 253 P CA 0.537 63.655 63.100 0.030 0.000 0.762 253 P CB 0.191 31.865 31.700 -0.042 0.000 0.753 254 K N 4.467 124.850 120.400 -0.027 0.000 2.419 254 K HA 0.165 4.486 4.320 0.001 0.000 0.282 254 K C 0.023 176.609 176.600 -0.023 0.000 1.056 254 K CA 0.221 56.515 56.287 0.013 0.000 1.035 254 K CB -0.180 32.339 32.500 0.031 0.000 0.921 254 K HN 0.398 nan 8.250 nan 0.000 0.472 255 I N 0.000 120.571 120.570 0.002 0.000 2.984 255 I HA 0.000 4.170 4.170 0.001 0.000 0.288 255 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 255 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494