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 1z0x_1_B DATA FIRST_RESID 3 DATA SEQUENCE PKLSKDTIIA AAFSLLEKSP TLEQLSXRKV AKQLGVQAPA IYWYFKNKQA DATA SEQUENCE LLQSXAEAIE EHFQEPALCG EWYSDLLAFX ENYYDLYQQF PCAVAIEIQT DATA SEQUENCE VPAYPQRLRH LNQXXGILRE AGFSPEXTHL AVTSLQHLLF GXIXDATEEK DATA SEQUENCE QLVSQVLNGD DYLKEQVLHX KQYVSDNELT YXEESIQFRX XIHQKSAFIQ DATA SEQUENCE AVKTYLDGLQ AD 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.292 177.300 -0.013 0.000 1.155 3 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 3 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 4 K N 0.712 121.102 120.400 -0.016 0.000 2.536 4 K HA 0.492 4.812 4.320 -0.001 0.000 0.269 4 K C -1.336 175.235 176.600 -0.047 0.000 0.965 4 K CA -0.935 55.337 56.287 -0.025 0.000 0.860 4 K CB 2.202 34.694 32.500 -0.015 0.000 1.423 4 K HN -0.094 nan 8.250 nan 0.000 0.438 5 L N 2.467 123.650 121.223 -0.068 0.000 2.490 5 L HA 0.173 4.512 4.340 -0.001 0.000 0.274 5 L C -0.466 176.202 176.870 -0.337 0.000 1.201 5 L CA 1.120 55.862 54.840 -0.162 0.000 0.869 5 L CB 0.528 42.509 42.059 -0.129 0.000 1.123 5 L HN 0.730 nan 8.230 nan 0.000 0.484 6 S N 3.134 118.593 115.700 -0.402 0.000 2.651 6 S HA 0.491 4.961 4.470 -0.001 0.000 0.279 6 S C 0.617 174.974 174.600 -0.405 0.000 1.148 6 S CA -0.835 57.106 58.200 -0.432 0.000 0.837 6 S CB 1.391 64.511 63.200 -0.133 0.000 1.138 6 S HN 0.611 nan 8.310 nan 0.000 0.478 7 K N 0.503 120.750 120.400 -0.255 0.000 2.063 7 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 7 K C 1.131 177.793 176.600 0.102 0.000 1.048 7 K CA 2.255 58.519 56.287 -0.038 0.000 0.928 7 K CB -0.520 31.988 32.500 0.012 0.000 0.713 7 K HN 0.662 nan 8.250 nan 0.000 0.442 8 D N -0.507 119.925 120.400 0.054 0.000 2.123 8 D HA -0.132 4.508 4.640 -0.001 0.000 0.196 8 D C 1.717 178.057 176.300 0.066 0.000 0.992 8 D CA 1.533 55.582 54.000 0.081 0.000 0.833 8 D CB -0.039 40.800 40.800 0.065 0.000 0.954 8 D HN 0.132 nan 8.370 nan 0.000 0.455 9 T N 0.085 114.646 114.554 0.013 0.000 2.759 9 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 9 T C 2.007 176.720 174.700 0.022 0.000 1.042 9 T CA 0.729 62.832 62.100 0.005 0.000 1.140 9 T CB -0.198 68.646 68.868 -0.041 0.000 0.864 9 T HN 0.168 nan 8.240 nan 0.000 0.455 10 I N 0.295 120.886 120.570 0.035 0.000 2.286 10 I HA -0.058 4.112 4.170 -0.001 0.000 0.245 10 I C 2.202 178.331 176.117 0.021 0.000 1.104 10 I CA 1.089 62.423 61.300 0.057 0.000 1.397 10 I CB -0.340 37.771 38.000 0.186 0.000 1.072 10 I HN 0.193 nan 8.210 nan 0.000 0.417 11 I N 0.986 121.593 120.570 0.062 0.000 2.226 11 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 11 I C 2.805 178.993 176.117 0.118 0.000 1.100 11 I CA 1.383 62.691 61.300 0.014 0.000 1.374 11 I CB -0.488 37.584 38.000 0.120 0.000 1.057 11 I HN 0.191 nan 8.210 nan 0.000 0.413 12 A N 0.738 123.655 122.820 0.161 0.000 1.902 12 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 12 A C 2.546 180.210 177.584 0.134 0.000 1.181 12 A CA 1.821 53.973 52.037 0.193 0.000 0.623 12 A CB -0.785 18.288 19.000 0.122 0.000 0.818 12 A HN 0.432 nan 8.150 nan 0.000 0.443 13 A N -0.203 122.653 122.820 0.060 0.000 1.930 13 A HA 0.196 4.515 4.320 -0.001 0.000 0.217 13 A C 2.479 180.059 177.584 -0.006 0.000 1.175 13 A CA 1.948 54.000 52.037 0.025 0.000 0.627 13 A CB -0.931 18.072 19.000 0.005 0.000 0.815 13 A HN 0.998 nan 8.150 nan 0.000 0.443 14 A N -0.874 121.904 122.820 -0.071 0.000 1.858 14 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 14 A C 1.929 179.426 177.584 -0.144 0.000 1.190 14 A CA 1.603 53.531 52.037 -0.183 0.000 0.617 14 A CB -0.786 17.996 19.000 -0.364 0.000 0.827 14 A HN 0.438 nan 8.150 nan 0.000 0.443 15 F N 0.209 120.148 119.950 -0.018 0.000 2.171 15 F HA -0.122 4.404 4.527 -0.000 0.000 0.300 15 F C 2.975 178.771 175.800 -0.006 0.000 1.090 15 F CA 1.385 59.390 58.000 0.008 0.000 1.293 15 F CB -0.676 38.356 39.000 0.053 0.000 1.013 15 F HN 0.255 nan 8.300 nan 0.000 0.486 16 S N 0.165 115.970 115.700 0.176 0.000 2.383 16 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 16 S C 2.195 176.826 174.600 0.052 0.000 1.030 16 S CA 1.179 59.432 58.200 0.088 0.000 1.002 16 S CB -0.535 62.700 63.200 0.058 0.000 0.829 16 S HN 0.415 nan 8.310 nan 0.000 0.467 17 L N 0.671 121.912 121.223 0.030 0.000 2.141 17 L HA 0.059 4.399 4.340 -0.001 0.000 0.209 17 L C 2.094 178.968 176.870 0.007 0.000 1.094 17 L CA 1.130 55.972 54.840 0.002 0.000 0.763 17 L CB -0.174 41.868 42.059 -0.028 0.000 0.908 17 L HN 0.373 nan 8.230 nan 0.000 0.437 18 L N -0.813 120.425 121.223 0.026 0.000 2.217 18 L HA -0.152 4.188 4.340 -0.001 0.000 0.211 18 L C 2.348 179.248 176.870 0.049 0.000 1.107 18 L CA 0.887 55.748 54.840 0.036 0.000 0.783 18 L CB -0.409 41.693 42.059 0.071 0.000 0.919 18 L HN 0.309 nan 8.230 nan 0.000 0.442 19 E N 0.205 120.441 120.200 0.059 0.000 2.110 19 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 19 E C 2.077 178.687 176.600 0.017 0.000 0.988 19 E CA 1.102 57.522 56.400 0.034 0.000 0.804 19 E CB 0.122 29.836 29.700 0.024 0.000 0.745 19 E HN 0.331 nan 8.360 nan 0.000 0.458 20 K N 0.284 120.693 120.400 0.014 0.000 2.021 20 K HA 0.008 4.327 4.320 -0.001 0.000 0.205 20 K C 0.146 176.748 176.600 0.004 0.000 1.047 20 K CA 0.946 57.237 56.287 0.006 0.000 0.943 20 K CB 0.350 32.853 32.500 0.004 0.000 0.725 20 K HN -0.131 nan 8.250 nan 0.000 0.439 21 S N 2.907 118.609 115.700 0.002 0.000 2.532 21 S HA 0.239 4.708 4.470 -0.001 0.000 0.256 21 S C -2.539 172.060 174.600 -0.002 0.000 1.298 21 S CA -1.136 57.062 58.200 -0.002 0.000 1.166 21 S CB 1.710 64.905 63.200 -0.008 0.000 1.022 21 S HN 0.220 nan 8.310 nan 0.000 0.480 22 P HA 0.117 nan 4.420 nan 0.000 0.232 22 P C -0.755 176.542 177.300 -0.006 0.000 1.738 22 P CA -0.001 63.103 63.100 0.006 0.000 0.948 22 P CB -0.636 31.070 31.700 0.011 0.000 1.943 23 T N 1.933 116.478 114.554 -0.016 0.000 3.008 23 T HA 0.124 4.473 4.350 -0.001 0.000 0.328 23 T C 0.934 175.610 174.700 -0.040 0.000 1.020 23 T CA -0.231 61.854 62.100 -0.026 0.000 1.043 23 T CB 1.187 70.042 68.868 -0.022 0.000 1.010 23 T HN -0.073 nan 8.240 nan 0.000 0.466 24 L N 2.936 124.128 121.223 -0.052 0.000 2.129 24 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 24 L C 2.241 179.067 176.870 -0.073 0.000 1.087 24 L CA 1.947 56.742 54.840 -0.073 0.000 0.757 24 L CB -0.129 41.879 42.059 -0.086 0.000 0.896 24 L HN 0.515 nan 8.230 nan 0.000 0.434 25 E N -0.612 119.553 120.200 -0.059 0.000 2.204 25 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 25 E C 2.109 178.682 176.600 -0.046 0.000 0.989 25 E CA 0.839 57.208 56.400 -0.052 0.000 0.824 25 E CB -0.082 29.593 29.700 -0.042 0.000 0.756 25 E HN 0.682 nan 8.360 nan 0.000 0.477 26 Q N -0.057 119.717 119.800 -0.043 0.000 2.378 26 Q HA -0.009 4.330 4.340 -0.001 0.000 0.205 26 Q C 0.388 176.362 176.000 -0.044 0.000 0.954 26 Q CA -0.190 55.592 55.803 -0.036 0.000 0.901 26 Q CB 0.135 28.855 28.738 -0.028 0.000 0.981 26 Q HN 0.046 nan 8.270 nan 0.000 0.483 27 L N 2.127 123.312 121.223 -0.063 0.000 2.600 27 L HA 0.019 4.359 4.340 -0.001 0.000 0.278 27 L C 0.036 176.859 176.870 -0.079 0.000 1.139 27 L CA 0.270 55.061 54.840 -0.082 0.000 0.933 27 L CB 0.051 42.037 42.059 -0.122 0.000 1.266 27 L HN -0.007 nan 8.230 nan 0.000 0.471 31 K N 1.322 121.723 120.400 0.003 0.000 2.009 31 K HA -0.074 4.245 4.320 -0.001 0.000 0.210 31 K C 1.847 178.439 176.600 -0.014 0.000 1.049 31 K CA 2.011 58.293 56.287 -0.008 0.000 0.929 31 K CB -0.136 32.352 32.500 -0.020 0.000 0.714 31 K HN -0.059 nan 8.250 nan 0.000 0.440 32 V N 1.333 121.229 119.914 -0.030 0.000 2.469 32 V HA -0.273 3.847 4.120 -0.001 0.000 0.251 32 V C 2.316 178.404 176.094 -0.009 0.000 1.064 32 V CA 1.979 64.256 62.300 -0.038 0.000 1.066 32 V CB -0.755 31.020 31.823 -0.078 0.000 0.667 32 V HN 0.377 nan 8.190 nan 0.000 0.461 33 A N 0.090 122.915 122.820 0.009 0.000 1.855 33 A HA -0.223 4.097 4.320 -0.001 0.000 0.215 33 A C 2.342 179.940 177.584 0.023 0.000 1.191 33 A CA 1.931 53.986 52.037 0.030 0.000 0.613 33 A CB -0.472 18.560 19.000 0.053 0.000 0.829 33 A HN 0.506 nan 8.150 nan 0.000 0.442 34 K N -0.670 119.741 120.400 0.018 0.000 2.209 34 K HA -0.232 4.087 4.320 -0.001 0.000 0.204 34 K C 2.120 178.725 176.600 0.009 0.000 1.048 34 K CA 1.662 57.957 56.287 0.014 0.000 0.940 34 K CB -0.101 32.405 32.500 0.011 0.000 0.729 34 K HN 0.437 nan 8.250 nan 0.000 0.451 35 Q N 0.728 120.531 119.800 0.005 0.000 2.170 35 Q HA -0.054 4.285 4.340 -0.001 0.000 0.203 35 Q C 1.390 177.394 176.000 0.006 0.000 0.976 35 Q CA 1.390 57.195 55.803 0.003 0.000 0.858 35 Q CB 0.096 28.833 28.738 -0.001 0.000 0.907 35 Q HN 0.423 nan 8.270 nan 0.000 0.433 36 L N -1.365 119.863 121.223 0.008 0.000 2.607 36 L HA 0.348 4.688 4.340 -0.001 0.000 0.228 36 L C 1.004 177.880 176.870 0.010 0.000 1.123 36 L CA 0.209 55.054 54.840 0.009 0.000 0.890 36 L CB 0.037 42.102 42.059 0.009 0.000 1.103 36 L HN 0.393 nan 8.230 nan 0.000 0.468 37 G N 0.750 109.557 108.800 0.012 0.000 2.198 37 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 37 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 37 G C 0.053 174.963 174.900 0.016 0.000 1.025 37 G CA 0.445 45.552 45.100 0.012 0.000 0.769 37 G HN 0.173 nan 8.290 nan 0.000 0.507 38 V N -1.088 118.840 119.914 0.023 0.000 3.240 38 V HA 0.706 4.825 4.120 -0.001 0.000 0.306 38 V C 0.109 176.229 176.094 0.043 0.000 1.227 38 V CA -1.105 61.215 62.300 0.032 0.000 1.047 38 V CB 1.774 33.621 31.823 0.040 0.000 1.203 38 V HN 0.249 nan 8.190 nan 0.000 0.471 39 Q N -0.047 119.787 119.800 0.056 0.000 2.274 39 Q HA 0.548 4.887 4.340 -0.001 0.000 0.260 39 Q C 0.995 177.058 176.000 0.106 0.000 0.974 39 Q CA 0.036 55.880 55.803 0.068 0.000 0.876 39 Q CB 1.787 30.561 28.738 0.059 0.000 1.297 39 Q HN 0.844 nan 8.270 nan 0.000 0.446 40 A N 4.684 127.576 122.820 0.120 0.000 1.929 40 A HA -0.215 4.105 4.320 -0.001 0.000 0.221 40 A C -0.639 177.128 177.584 0.306 0.000 1.211 40 A CA 2.125 54.278 52.037 0.193 0.000 0.657 40 A CB -1.641 17.482 19.000 0.205 0.000 0.827 40 A HN 0.595 nan 8.150 nan 0.000 0.462 41 P HA -0.205 nan 4.420 nan 0.000 0.217 41 P C 1.649 179.130 177.300 0.301 0.000 1.148 41 P CA 2.023 65.274 63.100 0.251 0.000 0.834 41 P CB -0.141 31.636 31.700 0.128 0.000 0.783 42 A N -0.595 122.365 122.820 0.234 0.000 1.930 42 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 42 A C 2.006 179.790 177.584 0.334 0.000 1.175 42 A CA 1.361 53.543 52.037 0.241 0.000 0.627 42 A CB -1.352 17.743 19.000 0.157 0.000 0.815 42 A HN 0.059 nan 8.150 nan 0.000 0.443 43 I N -1.514 119.219 120.570 0.272 0.000 2.361 43 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 43 I C 2.011 178.269 176.117 0.235 0.000 1.133 43 I CA 1.170 62.614 61.300 0.239 0.000 1.413 43 I CB -1.747 36.291 38.000 0.064 0.000 1.073 43 I HN 0.382 nan 8.210 nan 0.000 0.424 44 Y N -1.121 119.332 120.300 0.255 0.000 2.571 44 Y HA -0.210 4.340 4.550 -0.001 0.000 0.294 44 Y C 2.360 178.345 175.900 0.142 0.000 1.141 44 Y CA 0.837 59.051 58.100 0.190 0.000 1.308 44 Y CB -0.477 38.058 38.460 0.125 0.000 1.002 44 Y HN 0.145 nan 8.280 nan 0.000 0.551 45 W N -1.141 120.228 121.300 0.114 0.000 2.436 45 W HA -0.188 4.472 4.660 -0.001 0.000 0.284 45 W C 1.018 177.307 176.519 -0.383 0.000 1.225 45 W CA 1.629 58.891 57.345 -0.137 0.000 1.271 45 W CB -0.283 29.040 29.460 -0.229 0.000 1.114 45 W HN 0.097 nan 8.180 nan 0.000 0.559 46 Y N -2.803 117.513 120.300 0.027 0.000 2.481 46 Y HA 0.243 4.792 4.550 -0.001 0.000 0.258 46 Y C -0.181 175.273 175.900 -0.743 0.000 1.103 46 Y CA 0.093 57.973 58.100 -0.366 0.000 1.287 46 Y CB -0.168 38.056 38.460 -0.394 0.000 1.108 46 Y HN -0.400 nan 8.280 nan 0.000 0.529 47 F N -0.187 119.799 119.950 0.060 0.000 2.579 47 F HA 0.362 4.888 4.527 -0.001 0.000 0.325 47 F C 0.746 176.499 175.800 -0.079 0.000 1.162 47 F CA -1.799 56.172 58.000 -0.050 0.000 0.946 47 F CB 1.690 40.623 39.000 -0.113 0.000 1.211 47 F HN -0.291 nan 8.300 nan 0.000 0.447 48 K N 1.540 122.033 120.400 0.155 0.000 2.103 48 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 48 K C 0.127 176.884 176.600 0.263 0.000 1.048 48 K CA 1.714 58.111 56.287 0.184 0.000 0.930 48 K CB -0.129 32.430 32.500 0.099 0.000 0.716 48 K HN 0.776 nan 8.250 nan 0.000 0.444 49 N N -2.214 116.564 118.700 0.131 0.000 3.277 49 N HA 0.055 4.794 4.740 -0.001 0.000 0.278 49 N C -0.277 175.206 175.510 -0.044 0.000 1.544 49 N CA -0.922 52.190 53.050 0.103 0.000 0.869 49 N CB 0.639 39.199 38.487 0.122 0.000 1.584 49 N HN -0.256 nan 8.380 nan 0.000 0.564 50 K N -0.921 119.444 120.400 -0.058 0.000 2.147 50 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 50 K C 1.472 177.991 176.600 -0.133 0.000 1.049 50 K CA 1.526 57.733 56.287 -0.133 0.000 0.936 50 K CB -0.030 32.413 32.500 -0.095 0.000 0.722 50 K HN 0.536 nan 8.250 nan 0.000 0.446 51 Q N 0.440 120.200 119.800 -0.065 0.000 2.124 51 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 51 Q C 1.704 177.674 176.000 -0.050 0.000 0.977 51 Q CA 1.918 57.689 55.803 -0.054 0.000 0.850 51 Q CB -0.285 28.443 28.738 -0.016 0.000 0.901 51 Q HN 0.395 nan 8.270 nan 0.000 0.429 52 A N -0.080 122.737 122.820 -0.004 0.000 1.969 52 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 52 A C 1.957 179.530 177.584 -0.018 0.000 1.169 52 A CA 1.364 53.455 52.037 0.089 0.000 0.635 52 A CB -0.706 18.432 19.000 0.231 0.000 0.810 52 A HN 0.479 nan 8.150 nan 0.000 0.445 53 L N -0.235 120.774 121.223 -0.356 0.000 2.056 53 L HA -0.038 4.302 4.340 -0.001 0.000 0.207 53 L C 2.186 178.761 176.870 -0.491 0.000 1.078 53 L CA 1.559 55.868 54.840 -0.885 0.000 0.749 53 L CB -0.457 41.073 42.059 -0.882 0.000 0.901 53 L HN 0.377 nan 8.230 nan 0.000 0.433 54 L N -0.832 120.203 121.223 -0.312 0.000 2.046 54 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 54 L C 2.736 179.498 176.870 -0.180 0.000 1.077 54 L CA 0.947 55.644 54.840 -0.239 0.000 0.747 54 L CB -0.827 41.130 42.059 -0.169 0.000 0.896 54 L HN 0.368 nan 8.230 nan 0.000 0.432 55 Q N -0.013 119.716 119.800 -0.119 0.000 2.096 55 Q HA -0.061 4.279 4.340 -0.001 0.000 0.204 55 Q C 1.401 177.305 176.000 -0.161 0.000 0.982 55 Q CA 0.821 56.574 55.803 -0.084 0.000 0.850 55 Q CB -0.369 28.370 28.738 0.003 0.000 0.901 55 Q HN 0.425 nan 8.270 nan 0.000 0.422 59 E N 0.777 120.571 120.200 -0.676 0.000 2.110 59 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 59 E C 2.038 178.535 176.600 -0.173 0.000 0.988 59 E CA 1.277 57.257 56.400 -0.700 0.000 0.804 59 E CB -0.118 29.250 29.700 -0.553 0.000 0.745 59 E HN 0.650 nan 8.360 nan 0.000 0.458 60 A N 1.031 123.801 122.820 -0.084 0.000 1.902 60 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 60 A C 2.107 179.638 177.584 -0.088 0.000 1.181 60 A CA 1.156 53.211 52.037 0.029 0.000 0.623 60 A CB -0.530 18.570 19.000 0.167 0.000 0.818 60 A HN 0.281 nan 8.150 nan 0.000 0.443 61 I N -0.980 119.422 120.570 -0.281 0.000 2.142 61 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 61 I C 2.554 178.621 176.117 -0.082 0.000 1.078 61 I CA 1.728 62.657 61.300 -0.618 0.000 1.343 61 I CB -0.394 37.279 38.000 -0.544 0.000 1.046 61 I HN 0.324 nan 8.210 nan 0.000 0.405 62 E N 1.432 121.705 120.200 0.122 0.000 2.086 62 E HA -0.291 4.058 4.350 -0.001 0.000 0.200 62 E C 1.940 178.740 176.600 0.334 0.000 1.012 62 E CA 1.718 58.308 56.400 0.316 0.000 0.812 62 E CB -0.160 29.812 29.700 0.453 0.000 0.743 62 E HN 0.385 nan 8.360 nan 0.000 0.453 63 E N -1.285 119.079 120.200 0.274 0.000 2.219 63 E HA -0.220 4.130 4.350 -0.001 0.000 0.198 63 E C 1.455 178.228 176.600 0.289 0.000 0.998 63 E CA 1.163 57.728 56.400 0.275 0.000 0.818 63 E CB -0.162 29.680 29.700 0.236 0.000 0.741 63 E HN 0.446 nan 8.360 nan 0.000 0.477 64 H N -1.521 117.651 119.070 0.170 0.000 2.548 64 H HA 0.084 4.640 4.556 -0.000 0.000 0.265 64 H C -0.205 175.209 175.328 0.144 0.000 0.969 64 H CA -0.156 55.998 56.048 0.177 0.000 1.155 64 H CB -0.092 29.855 29.762 0.308 0.000 1.394 64 H HN 0.035 nan 8.280 nan 0.000 0.570 65 F N 2.276 122.287 119.950 0.101 0.000 2.607 65 F HA 0.043 4.570 4.527 -0.001 0.000 0.374 65 F C 0.183 175.909 175.800 -0.123 0.000 1.104 65 F CA -0.382 57.563 58.000 -0.090 0.000 1.296 65 F CB 0.603 39.471 39.000 -0.219 0.000 1.085 65 F HN 0.009 nan 8.300 nan 0.000 0.584 66 Q N 5.448 124.721 119.800 -0.879 0.000 2.322 66 Q HA 0.127 4.466 4.340 -0.001 0.000 0.256 66 Q C -0.314 175.102 176.000 -0.974 0.000 0.960 66 Q CA -0.524 54.873 55.803 -0.677 0.000 0.934 66 Q CB 1.012 29.448 28.738 -0.502 0.000 1.200 66 Q HN 0.555 nan 8.270 nan 0.000 0.435 67 E N 4.457 124.375 120.200 -0.471 0.000 2.480 67 E HA 0.074 4.424 4.350 -0.001 0.000 0.258 67 E C -1.914 174.436 176.600 -0.415 0.000 0.984 67 E CA -1.222 54.982 56.400 -0.326 0.000 0.930 67 E CB 0.050 29.708 29.700 -0.069 0.000 0.936 67 E HN 0.349 nan 8.360 nan 0.000 0.466 68 P HA 0.143 nan 4.420 nan 0.000 0.277 68 P C -0.961 176.193 177.300 -0.243 0.000 1.240 68 P CA -0.512 62.325 63.100 -0.437 0.000 0.798 68 P CB 0.827 32.162 31.700 -0.608 0.000 0.979 69 A N 3.335 126.056 122.820 -0.165 0.000 2.437 69 A HA 0.332 4.652 4.320 -0.001 0.000 0.303 69 A C 0.072 177.626 177.584 -0.050 0.000 1.324 69 A CA -0.299 51.686 52.037 -0.087 0.000 0.983 69 A CB -0.910 18.047 19.000 -0.071 0.000 1.142 69 A HN 0.406 nan 8.150 nan 0.000 0.541 70 L N 2.360 123.575 121.223 -0.012 0.000 2.395 70 L HA 0.294 4.634 4.340 -0.001 0.000 0.269 70 L C 1.329 178.224 176.870 0.041 0.000 1.133 70 L CA 0.229 55.094 54.840 0.041 0.000 0.812 70 L CB 1.358 43.475 42.059 0.096 0.000 1.125 70 L HN 0.844 nan 8.230 nan 0.000 0.452 71 C N -1.318 118.014 119.300 0.054 0.000 3.491 71 C HA 0.648 5.108 4.460 -0.001 0.000 0.298 71 C C 1.200 176.226 174.990 0.059 0.000 1.424 71 C CA -0.010 59.034 59.018 0.043 0.000 1.772 71 C CB -0.078 27.677 27.740 0.025 0.000 2.447 71 C HN 1.068 nan 8.230 nan 0.000 0.670 72 G N 0.959 109.812 108.800 0.088 0.000 2.194 72 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.236 72 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.236 72 G C -0.387 174.590 174.900 0.127 0.000 0.987 72 G CA 0.245 45.409 45.100 0.106 0.000 0.635 72 G HN 0.699 nan 8.290 nan 0.000 0.520 73 E N 1.119 121.379 120.200 0.099 0.000 2.167 73 E HA 0.302 4.652 4.350 -0.001 0.000 0.284 73 E C 1.472 178.147 176.600 0.125 0.000 1.016 73 E CA -0.590 55.851 56.400 0.068 0.000 0.817 73 E CB 0.320 30.006 29.700 -0.023 0.000 1.080 73 E HN 0.505 nan 8.360 nan 0.000 0.397 74 W N 4.605 126.000 121.300 0.159 0.000 2.342 74 W HA -0.285 4.374 4.660 -0.001 0.000 0.297 74 W C 1.119 177.738 176.519 0.167 0.000 1.213 74 W CA 0.702 58.142 57.345 0.158 0.000 1.251 74 W CB -0.737 28.835 29.460 0.187 0.000 1.136 74 W HN 0.633 nan 8.180 nan 0.000 0.526 75 Y N 2.686 122.527 120.300 -0.765 0.000 2.070 75 Y HA -0.243 4.306 4.550 -0.000 0.000 0.279 75 Y C 3.029 178.786 175.900 -0.238 0.000 1.134 75 Y CA 3.213 60.868 58.100 -0.741 0.000 1.113 75 Y CB -0.884 36.965 38.460 -1.019 0.000 0.981 75 Y HN -0.122 nan 8.280 nan 0.000 0.487 76 S N 0.485 116.264 115.700 0.132 0.000 2.353 76 S HA -0.234 4.236 4.470 -0.001 0.000 0.222 76 S C 1.593 176.254 174.600 0.101 0.000 1.035 76 S CA 1.543 59.814 58.200 0.119 0.000 1.025 76 S CB -0.611 62.623 63.200 0.056 0.000 0.902 76 S HN 0.541 nan 8.310 nan 0.000 0.440 77 D N 1.210 121.689 120.400 0.132 0.000 2.106 77 D HA -0.099 4.540 4.640 -0.001 0.000 0.191 77 D C 1.889 178.377 176.300 0.313 0.000 0.997 77 D CA 0.782 54.909 54.000 0.211 0.000 0.834 77 D CB -0.603 40.347 40.800 0.250 0.000 0.956 77 D HN 0.179 nan 8.370 nan 0.000 0.448 78 L N 0.724 122.097 121.223 0.250 0.000 2.131 78 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 78 L C 2.162 179.139 176.870 0.178 0.000 1.092 78 L CA 1.110 56.083 54.840 0.222 0.000 0.759 78 L CB -0.493 41.639 42.059 0.122 0.000 0.903 78 L HN 0.075 nan 8.230 nan 0.000 0.435 79 L N -1.255 120.012 121.223 0.072 0.000 2.027 79 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 79 L C 2.486 179.415 176.870 0.098 0.000 1.074 79 L CA 1.390 56.243 54.840 0.022 0.000 0.745 79 L CB -0.426 41.620 42.059 -0.021 0.000 0.898 79 L HN 0.359 nan 8.230 nan 0.000 0.433 80 A N -0.094 122.784 122.820 0.096 0.000 1.908 80 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 80 A C 1.119 178.720 177.584 0.028 0.000 1.181 80 A CA 0.830 52.880 52.037 0.021 0.000 0.627 80 A CB -0.765 18.206 19.000 -0.048 0.000 0.818 80 A HN 0.299 nan 8.150 nan 0.000 0.445 84 N N 0.250 118.983 118.700 0.055 0.000 2.309 84 N HA -0.064 4.675 4.740 -0.001 0.000 0.182 84 N C 1.221 176.720 175.510 -0.017 0.000 1.018 84 N CA 1.087 54.043 53.050 -0.157 0.000 0.876 84 N CB -0.188 37.926 38.487 -0.623 0.000 0.972 84 N HN 0.251 nan 8.380 nan 0.000 0.434 85 Y N -0.494 119.926 120.300 0.199 0.000 2.314 85 Y HA -0.090 4.459 4.550 -0.000 0.000 0.293 85 Y C 2.137 177.842 175.900 -0.325 0.000 1.129 85 Y CA 0.487 58.518 58.100 -0.116 0.000 1.201 85 Y CB -0.555 37.782 38.460 -0.204 0.000 0.999 85 Y HN 0.117 nan 8.280 nan 0.000 0.541 86 Y N 1.002 121.267 120.300 -0.058 0.000 2.224 86 Y HA -0.230 4.320 4.550 -0.001 0.000 0.289 86 Y C 1.861 177.729 175.900 -0.054 0.000 1.146 86 Y CA 1.824 59.824 58.100 -0.166 0.000 1.182 86 Y CB -0.261 38.022 38.460 -0.295 0.000 0.983 86 Y HN 0.062 nan 8.280 nan 0.000 0.524 87 D N 0.166 120.612 120.400 0.077 0.000 2.117 87 D HA -0.173 4.467 4.640 -0.001 0.000 0.198 87 D C 2.165 178.452 176.300 -0.022 0.000 0.982 87 D CA 1.286 55.300 54.000 0.024 0.000 0.828 87 D CB -0.581 40.232 40.800 0.022 0.000 0.967 87 D HN 0.387 nan 8.370 nan 0.000 0.464 88 L N 0.507 121.725 121.223 -0.008 0.000 1.989 88 L HA -0.214 4.126 4.340 -0.001 0.000 0.211 88 L C 2.062 179.077 176.870 0.242 0.000 1.071 88 L CA 1.649 56.558 54.840 0.115 0.000 0.749 88 L CB -0.945 41.177 42.059 0.106 0.000 0.890 88 L HN 0.002 nan 8.230 nan 0.000 0.431 89 Y N -0.546 119.823 120.300 0.115 0.000 2.483 89 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 89 Y C 2.476 178.354 175.900 -0.037 0.000 1.143 89 Y CA 0.526 58.660 58.100 0.056 0.000 1.289 89 Y CB -0.740 37.723 38.460 0.006 0.000 0.983 89 Y HN 0.397 nan 8.280 nan 0.000 0.556 90 Q N -0.329 119.471 119.800 -0.001 0.000 2.425 90 Q HA -0.017 4.323 4.340 -0.001 0.000 0.204 90 Q C 1.429 177.408 176.000 -0.036 0.000 0.933 90 Q CA 0.492 56.235 55.803 -0.101 0.000 0.939 90 Q CB 0.192 28.780 28.738 -0.250 0.000 1.044 90 Q HN 0.624 nan 8.270 nan 0.000 0.513 91 Q N -1.102 118.715 119.800 0.029 0.000 2.402 91 Q HA 0.106 4.446 4.340 -0.001 0.000 0.206 91 Q C -0.477 175.289 176.000 -0.390 0.000 0.919 91 Q CA 0.376 56.083 55.803 -0.161 0.000 0.923 91 Q CB 0.619 29.248 28.738 -0.182 0.000 1.048 91 Q HN 0.087 nan 8.270 nan 0.000 0.515 92 F N 1.066 120.965 119.950 -0.084 0.000 2.532 92 F HA 0.414 4.941 4.527 -0.001 0.000 0.321 92 F C -2.184 173.616 175.800 -0.001 0.000 1.089 92 F CA -3.174 54.759 58.000 -0.112 0.000 0.926 92 F CB 1.114 40.008 39.000 -0.177 0.000 1.168 92 F HN -0.183 nan 8.300 nan 0.000 0.459 93 P HA 0.120 nan 4.420 nan 0.000 0.279 93 P C -0.105 177.295 177.300 0.167 0.000 1.239 93 P CA -0.119 63.069 63.100 0.148 0.000 0.789 93 P CB 1.196 32.970 31.700 0.124 0.000 0.933 94 C N 1.190 120.533 119.300 0.072 0.000 4.320 94 C HA -0.192 4.268 4.460 -0.001 0.000 0.281 94 C C 2.321 177.310 174.990 -0.002 0.000 1.432 94 C CA 0.670 59.698 59.018 0.017 0.000 1.884 94 C CB -2.975 24.768 27.740 0.005 0.000 1.378 94 C HN 0.755 nan 8.230 nan 0.000 0.771 95 A N -0.084 122.767 122.820 0.051 0.000 1.927 95 A HA -0.144 4.176 4.320 -0.001 0.000 0.220 95 A C 1.957 179.398 177.584 -0.238 0.000 1.185 95 A CA 2.765 54.803 52.037 0.001 0.000 0.639 95 A CB -0.450 18.631 19.000 0.134 0.000 0.820 95 A HN 0.837 nan 8.150 nan 0.000 0.451 96 V N -0.404 119.326 119.914 -0.307 0.000 2.270 96 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 96 V C 3.057 178.893 176.094 -0.430 0.000 1.043 96 V CA 1.907 63.925 62.300 -0.470 0.000 1.014 96 V CB -1.434 30.197 31.823 -0.319 0.000 0.645 96 V HN 0.638 nan 8.190 nan 0.000 0.447 97 A N -0.049 122.609 122.820 -0.271 0.000 1.948 97 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 97 A C 2.190 179.648 177.584 -0.210 0.000 1.177 97 A CA 2.159 54.060 52.037 -0.226 0.000 0.636 97 A CB -0.653 18.260 19.000 -0.145 0.000 0.815 97 A HN 0.543 nan 8.150 nan 0.000 0.449 98 I N -0.557 119.908 120.570 -0.177 0.000 2.252 98 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 98 I C 2.469 178.506 176.117 -0.132 0.000 1.102 98 I CA 1.161 62.379 61.300 -0.136 0.000 1.385 98 I CB -0.337 37.611 38.000 -0.088 0.000 1.064 98 I HN 0.315 nan 8.210 nan 0.000 0.414 99 E N 0.750 120.838 120.200 -0.188 0.000 2.051 99 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 99 E C 2.257 178.735 176.600 -0.202 0.000 0.991 99 E CA 1.319 57.633 56.400 -0.144 0.000 0.799 99 E CB -0.342 29.229 29.700 -0.215 0.000 0.748 99 E HN 0.362 nan 8.360 nan 0.000 0.449 100 I N 1.647 121.985 120.570 -0.387 0.000 2.163 100 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 100 I C 2.191 178.204 176.117 -0.174 0.000 1.085 100 I CA 1.516 62.609 61.300 -0.345 0.000 1.347 100 I CB -0.398 37.349 38.000 -0.423 0.000 1.044 100 I HN 0.081 nan 8.210 nan 0.000 0.408 101 Q N -0.196 119.514 119.800 -0.149 0.000 2.415 101 Q HA 0.049 4.389 4.340 -0.001 0.000 0.206 101 Q C 0.256 176.222 176.000 -0.058 0.000 0.946 101 Q CA 0.415 56.160 55.803 -0.097 0.000 0.951 101 Q CB -0.108 28.568 28.738 -0.103 0.000 1.026 101 Q HN 0.621 nan 8.270 nan 0.000 0.510 102 T N -3.475 111.059 114.554 -0.033 0.000 2.916 102 T HA 0.576 4.926 4.350 -0.001 0.000 0.292 102 T C -0.498 174.234 174.700 0.052 0.000 1.064 102 T CA -0.984 61.128 62.100 0.020 0.000 1.011 102 T CB 1.846 70.746 68.868 0.053 0.000 1.152 102 T HN -0.037 nan 8.240 nan 0.000 0.510 103 V N 0.263 120.224 119.914 0.079 0.000 2.472 103 V HA 0.694 4.813 4.120 -0.001 0.000 0.290 103 V C -2.475 173.674 176.094 0.092 0.000 1.037 103 V CA -2.624 59.713 62.300 0.061 0.000 0.908 103 V CB 1.265 33.113 31.823 0.041 0.000 0.985 103 V HN 0.864 nan 8.190 nan 0.000 0.454 104 P HA 0.200 nan 4.420 nan 0.000 0.235 104 P C 0.236 177.385 177.300 -0.251 0.000 1.765 104 P CA 0.129 63.045 63.100 -0.306 0.000 1.034 104 P CB 0.458 31.980 31.700 -0.297 0.000 1.984 105 A N 2.373 125.200 122.820 0.012 0.000 2.411 105 A HA 0.218 4.538 4.320 -0.001 0.000 0.251 105 A C -0.027 177.663 177.584 0.177 0.000 1.317 105 A CA -0.341 51.746 52.037 0.083 0.000 0.904 105 A CB -0.758 18.317 19.000 0.126 0.000 0.993 105 A HN 0.422 nan 8.150 nan 0.000 0.504 106 Y N -3.419 116.893 120.300 0.019 0.000 2.376 106 Y HA 0.571 5.121 4.550 -0.001 0.000 0.340 106 Y C -1.910 173.993 175.900 0.006 0.000 0.965 106 Y CA -3.813 54.299 58.100 0.021 0.000 1.078 106 Y CB 0.474 38.956 38.460 0.036 0.000 1.193 106 Y HN -0.031 nan 8.280 nan 0.000 0.452 107 P HA -0.279 nan 4.420 nan 0.000 0.217 107 P C 0.853 178.118 177.300 -0.059 0.000 1.158 107 P CA 1.909 65.007 63.100 -0.004 0.000 0.887 107 P CB 0.449 32.166 31.700 0.027 0.000 0.792 108 Q N -0.135 119.674 119.800 0.015 0.000 2.014 108 Q HA -0.210 4.130 4.340 -0.001 0.000 0.207 108 Q C 2.400 178.255 176.000 -0.242 0.000 0.993 108 Q CA 1.831 57.588 55.803 -0.077 0.000 0.850 108 Q CB -1.187 27.638 28.738 0.146 0.000 0.916 108 Q HN 0.231 nan 8.270 nan 0.000 0.417 109 R N 1.057 121.491 120.500 -0.109 0.000 2.096 109 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 109 R C 2.299 178.481 176.300 -0.197 0.000 1.127 109 R CA 1.212 57.216 56.100 -0.160 0.000 0.968 109 R CB -0.765 29.207 30.300 -0.547 0.000 0.861 109 R HN 0.306 nan 8.270 nan 0.000 0.440 110 L N 1.120 122.197 121.223 -0.242 0.000 2.046 110 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 110 L C 2.643 179.441 176.870 -0.119 0.000 1.077 110 L CA 1.847 56.590 54.840 -0.163 0.000 0.747 110 L CB -0.602 41.374 42.059 -0.139 0.000 0.896 110 L HN 0.294 nan 8.230 nan 0.000 0.432 111 R N -0.805 119.601 120.500 -0.155 0.000 2.148 111 R HA -0.136 4.204 4.340 -0.001 0.000 0.223 111 R C 1.933 178.207 176.300 -0.043 0.000 1.088 111 R CA 1.127 57.161 56.100 -0.110 0.000 0.985 111 R CB -0.758 29.470 30.300 -0.121 0.000 0.880 111 R HN 0.419 nan 8.270 nan 0.000 0.451 112 H N 1.495 120.577 119.070 0.019 0.000 2.357 112 H HA 0.060 4.616 4.556 -0.001 0.000 0.301 112 H C 2.312 177.573 175.328 -0.113 0.000 1.082 112 H CA 1.238 57.303 56.048 0.029 0.000 1.342 112 H CB -0.199 29.585 29.762 0.037 0.000 1.389 112 H HN 0.146 nan 8.280 nan 0.000 0.511 113 L N 0.610 121.842 121.223 0.014 0.000 2.083 113 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 113 L C 2.479 179.292 176.870 -0.095 0.000 1.083 113 L CA 1.126 55.918 54.840 -0.081 0.000 0.752 113 L CB -0.387 41.623 42.059 -0.082 0.000 0.899 113 L HN 0.326 nan 8.230 nan 0.000 0.433 114 N N -0.045 118.618 118.700 -0.062 0.000 2.244 114 N HA -0.154 4.586 4.740 -0.001 0.000 0.183 114 N C 1.111 176.591 175.510 -0.051 0.000 1.016 114 N CA 0.484 53.506 53.050 -0.047 0.000 0.866 114 N CB 0.278 38.748 38.487 -0.029 0.000 0.980 114 N HN 0.395 nan 8.380 nan 0.000 0.430 119 I N 1.372 121.963 120.570 0.036 0.000 2.194 119 I HA -0.169 4.001 4.170 -0.001 0.000 0.246 119 I C 2.592 178.776 176.117 0.112 0.000 1.093 119 I CA 1.278 62.637 61.300 0.099 0.000 1.355 119 I CB -0.088 37.979 38.000 0.112 0.000 1.046 119 I HN 0.156 nan 8.210 nan 0.000 0.413 120 L N -0.545 120.696 121.223 0.029 0.000 2.095 120 L HA -0.091 4.249 4.340 -0.001 0.000 0.204 120 L C 2.770 179.705 176.870 0.107 0.000 1.080 120 L CA 0.783 55.612 54.840 -0.019 0.000 0.759 120 L CB -0.557 41.370 42.059 -0.220 0.000 0.914 120 L HN 0.146 nan 8.230 nan 0.000 0.439 121 R N 0.260 120.797 120.500 0.061 0.000 2.073 121 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 121 R C 2.015 178.348 176.300 0.055 0.000 1.134 121 R CA 1.050 57.187 56.100 0.062 0.000 0.952 121 R CB -0.325 29.994 30.300 0.033 0.000 0.850 121 R HN 0.305 nan 8.270 nan 0.000 0.433 122 E N 0.329 120.565 120.200 0.060 0.000 2.338 122 E HA -0.070 4.280 4.350 -0.001 0.000 0.197 122 E C 1.475 178.115 176.600 0.068 0.000 1.007 122 E CA 0.758 57.194 56.400 0.059 0.000 0.849 122 E CB -0.010 29.732 29.700 0.071 0.000 0.774 122 E HN 0.282 nan 8.360 nan 0.000 0.506 123 A N -0.426 122.448 122.820 0.089 0.000 2.218 123 A HA 0.352 4.672 4.320 -0.001 0.000 0.209 123 A C 1.641 179.175 177.584 -0.084 0.000 1.168 123 A CA 1.003 53.082 52.037 0.069 0.000 0.804 123 A CB 0.123 19.182 19.000 0.099 0.000 0.834 123 A HN 0.256 nan 8.150 nan 0.000 0.482 124 G N -2.164 106.584 108.800 -0.087 0.000 2.192 124 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.193 124 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.193 124 G C -0.051 174.653 174.900 -0.328 0.000 0.999 124 G CA -0.206 44.764 45.100 -0.217 0.000 0.659 124 G HN 0.252 nan 8.290 nan 0.000 0.503 125 F N 2.157 121.997 119.950 -0.184 0.000 2.389 125 F HA 0.622 5.149 4.527 -0.001 0.000 0.337 125 F C 1.329 177.068 175.800 -0.102 0.000 1.112 125 F CA 0.290 58.187 58.000 -0.171 0.000 1.192 125 F CB 1.460 40.326 39.000 -0.224 0.000 1.185 125 F HN 0.096 nan 8.300 nan 0.000 0.552 126 S N 3.473 119.221 115.700 0.080 0.000 2.568 126 S HA 0.088 4.558 4.470 -0.001 0.000 0.282 126 S C -1.561 173.076 174.600 0.061 0.000 1.338 126 S CA -1.033 57.193 58.200 0.043 0.000 1.045 126 S CB 0.870 64.088 63.200 0.030 0.000 0.873 126 S HN 0.380 nan 8.310 nan 0.000 0.516 127 P HA -0.091 nan 4.420 nan 0.000 0.216 127 P C 0.508 177.835 177.300 0.045 0.000 1.150 127 P CA 0.955 64.072 63.100 0.028 0.000 0.837 127 P CB 0.047 31.748 31.700 0.003 0.000 0.786 131 H N 1.292 120.327 119.070 -0.059 0.000 2.326 131 H HA 0.338 4.894 4.556 -0.001 0.000 0.301 131 H C 2.042 177.324 175.328 -0.077 0.000 1.081 131 H CA 1.925 57.932 56.048 -0.068 0.000 1.334 131 H CB -0.319 29.417 29.762 -0.044 0.000 1.385 131 H HN 0.265 nan 8.280 nan 0.000 0.504 132 L N 0.494 121.702 121.223 -0.026 0.000 1.989 132 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 132 L C 2.519 179.317 176.870 -0.120 0.000 1.071 132 L CA 2.042 56.846 54.840 -0.060 0.000 0.749 132 L CB -1.348 40.746 42.059 0.059 0.000 0.890 132 L HN 0.418 nan 8.230 nan 0.000 0.431 133 A N -1.051 121.733 122.820 -0.061 0.000 1.859 133 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 133 A C 2.253 179.690 177.584 -0.245 0.000 1.198 133 A CA 2.586 54.592 52.037 -0.052 0.000 0.629 133 A CB -1.305 17.649 19.000 -0.076 0.000 0.830 133 A HN 0.320 nan 8.150 nan 0.000 0.446 134 V N 0.572 120.330 119.914 -0.261 0.000 2.343 134 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 134 V C 2.984 178.832 176.094 -0.409 0.000 1.051 134 V CA 2.500 64.619 62.300 -0.302 0.000 1.036 134 V CB -1.575 30.093 31.823 -0.257 0.000 0.654 134 V HN 0.865 nan 8.190 nan 0.000 0.451 135 T N -3.170 111.080 114.554 -0.508 0.000 2.951 135 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 135 T C 1.965 176.148 174.700 -0.863 0.000 1.073 135 T CA 1.601 63.304 62.100 -0.662 0.000 1.134 135 T CB -0.294 68.154 68.868 -0.700 0.000 0.884 135 T HN 0.348 nan 8.240 nan 0.000 0.479 136 S N 1.140 116.484 115.700 -0.594 0.000 2.387 136 S HA 0.207 4.677 4.470 -0.001 0.000 0.226 136 S C 1.890 176.189 174.600 -0.502 0.000 1.026 136 S CA 0.683 58.596 58.200 -0.479 0.000 0.972 136 S CB -0.451 62.530 63.200 -0.364 0.000 0.814 136 S HN 0.422 nan 8.310 nan 0.000 0.477 137 L N 1.281 122.170 121.223 -0.556 0.000 2.093 137 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 137 L C 2.750 179.443 176.870 -0.294 0.000 1.085 137 L CA 0.911 55.496 54.840 -0.424 0.000 0.755 137 L CB -0.391 41.462 42.059 -0.343 0.000 0.904 137 L HN 0.262 nan 8.230 nan 0.000 0.435 138 Q N -0.597 118.938 119.800 -0.442 0.000 2.124 138 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 138 Q C 2.080 177.655 176.000 -0.709 0.000 0.977 138 Q CA 1.614 57.015 55.803 -0.670 0.000 0.850 138 Q CB -0.390 27.888 28.738 -0.768 0.000 0.901 138 Q HN 0.673 nan 8.270 nan 0.000 0.429 139 H N 0.043 118.879 119.070 -0.390 0.000 2.319 139 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 139 H C 2.165 177.471 175.328 -0.036 0.000 1.092 139 H CA 0.918 56.894 56.048 -0.121 0.000 1.302 139 H CB 0.092 29.821 29.762 -0.056 0.000 1.373 139 H HN 0.075 nan 8.280 nan 0.000 0.497 140 L N 0.976 122.242 121.223 0.072 0.000 2.042 140 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 140 L C 2.210 179.223 176.870 0.239 0.000 1.076 140 L CA 1.307 56.221 54.840 0.123 0.000 0.749 140 L CB -0.698 41.389 42.059 0.046 0.000 0.893 140 L HN 0.225 nan 8.230 nan 0.000 0.432 141 L N -1.363 120.001 121.223 0.234 0.000 2.027 141 L HA -0.130 4.210 4.340 -0.001 0.000 0.206 141 L C 2.279 179.257 176.870 0.181 0.000 1.074 141 L CA 1.678 56.628 54.840 0.184 0.000 0.745 141 L CB -0.915 41.175 42.059 0.051 0.000 0.898 141 L HN 0.179 nan 8.230 nan 0.000 0.433 142 F N 0.637 120.636 119.950 0.083 0.000 2.043 142 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 142 F C 2.022 177.827 175.800 0.009 0.000 1.121 142 F CA 0.420 58.419 58.000 -0.001 0.000 1.199 142 F CB -1.872 37.126 39.000 -0.005 0.000 0.968 142 F HN 0.163 nan 8.300 nan 0.000 0.478 148 A N 0.237 123.100 122.820 0.072 0.000 1.933 148 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 148 A C 2.083 179.699 177.584 0.053 0.000 1.175 148 A CA 2.558 54.640 52.037 0.074 0.000 0.628 148 A CB -0.921 18.140 19.000 0.100 0.000 0.814 148 A HN 0.374 nan 8.150 nan 0.000 0.444 149 T N -0.169 114.409 114.554 0.039 0.000 2.777 149 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 149 T C 1.779 176.493 174.700 0.023 0.000 1.040 149 T CA 1.446 63.561 62.100 0.024 0.000 1.141 149 T CB -0.164 68.711 68.868 0.011 0.000 0.868 149 T HN 0.489 nan 8.240 nan 0.000 0.444 150 E N 0.923 121.137 120.200 0.023 0.000 2.158 150 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 150 E C 2.139 178.755 176.600 0.027 0.000 0.982 150 E CA 0.523 56.936 56.400 0.021 0.000 0.823 150 E CB -0.142 29.569 29.700 0.018 0.000 0.766 150 E HN 0.452 nan 8.360 nan 0.000 0.468 151 E N 1.296 121.517 120.200 0.035 0.000 2.299 151 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 151 E C 1.888 178.510 176.600 0.037 0.000 0.998 151 E CA 0.370 56.793 56.400 0.038 0.000 0.851 151 E CB 0.205 29.934 29.700 0.048 0.000 0.795 151 E HN 0.127 nan 8.360 nan 0.000 0.492 152 K N 0.734 121.156 120.400 0.037 0.000 2.103 152 K HA -0.175 4.145 4.320 -0.001 0.000 0.204 152 K C 2.186 178.802 176.600 0.026 0.000 1.052 152 K CA 1.294 57.601 56.287 0.034 0.000 0.945 152 K CB -0.029 32.491 32.500 0.032 0.000 0.722 152 K HN 0.024 nan 8.250 nan 0.000 0.443 153 Q N 0.735 120.549 119.800 0.023 0.000 2.046 153 Q HA -0.131 4.209 4.340 -0.001 0.000 0.200 153 Q C 2.177 178.190 176.000 0.021 0.000 0.975 153 Q CA 1.315 57.130 55.803 0.020 0.000 0.836 153 Q CB -0.061 28.688 28.738 0.018 0.000 0.896 153 Q HN 0.360 nan 8.270 nan 0.000 0.428 154 L N -0.099 121.138 121.223 0.023 0.000 2.012 154 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 154 L C 2.440 179.320 176.870 0.018 0.000 1.073 154 L CA 0.946 55.799 54.840 0.022 0.000 0.748 154 L CB -0.464 41.608 42.059 0.022 0.000 0.891 154 L HN 0.170 nan 8.230 nan 0.000 0.431 155 V N -1.243 118.684 119.914 0.021 0.000 2.626 155 V HA -0.263 3.856 4.120 -0.001 0.000 0.252 155 V C 2.651 178.755 176.094 0.017 0.000 1.067 155 V CA 1.850 64.162 62.300 0.020 0.000 1.081 155 V CB 0.152 31.992 31.823 0.028 0.000 0.686 155 V HN 0.405 nan 8.190 nan 0.000 0.468 156 S N -0.906 114.805 115.700 0.018 0.000 2.357 156 S HA -0.204 4.265 4.470 -0.001 0.000 0.221 156 S C 1.993 176.602 174.600 0.014 0.000 1.031 156 S CA 1.520 59.730 58.200 0.015 0.000 0.982 156 S CB -0.097 63.112 63.200 0.015 0.000 0.853 156 S HN 0.697 nan 8.310 nan 0.000 0.458 157 Q N 0.206 120.016 119.800 0.016 0.000 2.096 157 Q HA -0.090 4.250 4.340 -0.001 0.000 0.204 157 Q C 2.240 178.247 176.000 0.012 0.000 0.982 157 Q CA 1.712 57.525 55.803 0.017 0.000 0.850 157 Q CB -0.331 28.422 28.738 0.025 0.000 0.901 157 Q HN 0.415 nan 8.270 nan 0.000 0.422 158 V N 1.133 121.051 119.914 0.006 0.000 2.295 158 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 158 V C 2.037 178.131 176.094 -0.000 0.000 1.049 158 V CA 1.539 63.837 62.300 -0.003 0.000 1.024 158 V CB -0.406 31.411 31.823 -0.009 0.000 0.648 158 V HN 0.358 nan 8.190 nan 0.000 0.447 159 L N -0.052 121.174 121.223 0.005 0.000 2.551 159 L HA 0.010 4.350 4.340 -0.001 0.000 0.228 159 L C 0.958 177.832 176.870 0.006 0.000 1.153 159 L CA 0.966 55.809 54.840 0.006 0.000 0.851 159 L CB -0.578 41.486 42.059 0.009 0.000 0.959 159 L HN 0.427 nan 8.230 nan 0.000 0.451 160 N N 0.265 118.969 118.700 0.007 0.000 2.458 160 N HA 0.213 4.953 4.740 -0.001 0.000 0.274 160 N C 0.341 175.857 175.510 0.009 0.000 1.242 160 N CA -0.092 52.963 53.050 0.008 0.000 0.904 160 N CB 0.752 39.245 38.487 0.010 0.000 1.206 160 N HN 0.220 nan 8.380 nan 0.000 0.510 161 G N 2.106 110.909 108.800 0.006 0.000 2.274 161 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.251 161 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.251 161 G C -0.795 174.112 174.900 0.013 0.000 0.836 161 G CA 0.028 45.132 45.100 0.007 0.000 1.246 161 G HN 0.441 nan 8.290 nan 0.000 0.355 162 D N 2.013 122.421 120.400 0.014 0.000 2.378 162 D HA 0.214 4.853 4.640 -0.001 0.000 0.265 162 D C 1.207 177.525 176.300 0.031 0.000 1.229 162 D CA -0.478 53.540 54.000 0.030 0.000 0.914 162 D CB 0.414 41.235 40.800 0.035 0.000 1.140 162 D HN 0.268 nan 8.370 nan 0.000 0.516 163 D N 1.565 121.986 120.400 0.036 0.000 2.412 163 D HA -0.311 4.329 4.640 -0.001 0.000 0.191 163 D C 1.453 177.777 176.300 0.039 0.000 1.019 163 D CA 1.640 55.660 54.000 0.034 0.000 0.866 163 D CB -0.231 40.598 40.800 0.048 0.000 0.966 163 D HN 0.535 nan 8.370 nan 0.000 0.459 164 Y N 1.486 121.764 120.300 -0.038 0.000 2.014 164 Y HA -0.229 4.321 4.550 -0.000 0.000 0.270 164 Y C 2.619 178.484 175.900 -0.059 0.000 1.145 164 Y CA 1.530 59.601 58.100 -0.048 0.000 1.106 164 Y CB -0.858 37.584 38.460 -0.031 0.000 0.968 164 Y HN -0.041 nan 8.280 nan 0.000 0.484 165 L N 0.215 121.319 121.223 -0.200 0.000 2.079 165 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 165 L C 2.587 179.326 176.870 -0.220 0.000 1.081 165 L CA 2.038 56.714 54.840 -0.272 0.000 0.752 165 L CB -0.648 41.372 42.059 -0.066 0.000 0.896 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 K N 0.512 120.833 120.400 -0.131 0.000 2.032 166 K HA -0.275 4.045 4.320 -0.001 0.000 0.209 166 K C 2.070 178.573 176.600 -0.161 0.000 1.048 166 K CA 1.875 58.100 56.287 -0.103 0.000 0.927 166 K CB -0.122 32.343 32.500 -0.057 0.000 0.712 166 K HN 0.251 nan 8.250 nan 0.000 0.441 167 E N -0.310 119.755 120.200 -0.224 0.000 2.058 167 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 167 E C 2.068 178.380 176.600 -0.480 0.000 0.997 167 E CA 1.320 57.516 56.400 -0.340 0.000 0.801 167 E CB 0.067 29.565 29.700 -0.337 0.000 0.746 167 E HN 0.333 nan 8.360 nan 0.000 0.450 168 Q N 0.119 119.633 119.800 -0.477 0.000 2.061 168 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 168 Q C 2.406 178.307 176.000 -0.165 0.000 0.984 168 Q CA 1.201 56.786 55.803 -0.363 0.000 0.846 168 Q CB -0.548 27.935 28.738 -0.425 0.000 0.902 168 Q HN 0.270 nan 8.270 nan 0.000 0.421 169 V N 0.837 120.665 119.914 -0.143 0.000 2.343 169 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 169 V C 2.315 178.398 176.094 -0.018 0.000 1.051 169 V CA 1.256 63.521 62.300 -0.059 0.000 1.036 169 V CB -0.531 31.262 31.823 -0.050 0.000 0.654 169 V HN 0.185 nan 8.190 nan 0.000 0.451 170 L N -1.020 120.179 121.223 -0.040 0.000 2.027 170 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 170 L C 1.603 178.543 176.870 0.117 0.000 1.074 170 L CA 1.328 56.180 54.840 0.020 0.000 0.745 170 L CB -1.011 41.047 42.059 -0.002 0.000 0.898 170 L HN 0.416 nan 8.230 nan 0.000 0.433 174 Q N 0.452 120.309 119.800 0.096 0.000 2.083 174 Q HA -0.049 4.291 4.340 -0.001 0.000 0.198 174 Q C 1.693 177.732 176.000 0.065 0.000 0.969 174 Q CA 1.596 57.441 55.803 0.070 0.000 0.838 174 Q CB -0.137 28.648 28.738 0.078 0.000 0.900 174 Q HN 0.336 nan 8.270 nan 0.000 0.436 175 Y N 1.033 121.336 120.300 0.005 0.000 2.097 175 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 175 Y C 2.308 178.208 175.900 -0.000 0.000 1.152 175 Y CA 1.500 59.597 58.100 -0.004 0.000 1.136 175 Y CB -0.313 38.147 38.460 -0.001 0.000 0.975 175 Y HN -0.146 nan 8.280 nan 0.000 0.498 176 V N -0.935 119.066 119.914 0.144 0.000 2.324 176 V HA -0.348 3.772 4.120 -0.001 0.000 0.250 176 V C 2.612 178.685 176.094 -0.035 0.000 1.060 176 V CA 2.196 64.536 62.300 0.067 0.000 1.042 176 V CB -1.109 30.767 31.823 0.089 0.000 0.650 176 V HN 0.513 nan 8.190 nan 0.000 0.450 177 S N -0.403 115.278 115.700 -0.031 0.000 2.345 177 S HA -0.196 4.273 4.470 -0.001 0.000 0.219 177 S C 1.745 176.288 174.600 -0.095 0.000 1.031 177 S CA 1.583 59.752 58.200 -0.051 0.000 0.984 177 S CB -0.449 62.735 63.200 -0.025 0.000 0.874 177 S HN 0.643 nan 8.310 nan 0.000 0.451 178 D N 1.623 121.948 120.400 -0.126 0.000 2.265 178 D HA -0.023 4.617 4.640 -0.001 0.000 0.208 178 D C 1.060 177.232 176.300 -0.213 0.000 0.977 178 D CA 0.831 54.736 54.000 -0.158 0.000 0.871 178 D CB -0.345 40.352 40.800 -0.172 0.000 0.925 178 D HN 0.482 nan 8.370 nan 0.000 0.485 179 N N 0.543 119.072 118.700 -0.285 0.000 2.234 179 N HA -0.022 4.718 4.740 -0.001 0.000 0.227 179 N C -0.391 175.027 175.510 -0.154 0.000 1.151 179 N CA -0.043 52.846 53.050 -0.268 0.000 0.865 179 N CB 0.850 39.060 38.487 -0.461 0.000 1.066 179 N HN 0.198 nan 8.380 nan 0.000 0.515 180 E N 1.157 121.282 120.200 -0.125 0.000 2.238 180 E HA -0.191 4.159 4.350 -0.001 0.000 0.219 180 E C -0.609 175.927 176.600 -0.107 0.000 1.275 180 E CA 0.137 56.475 56.400 -0.102 0.000 0.714 180 E CB -1.075 28.569 29.700 -0.094 0.000 1.154 180 E HN 0.433 nan 8.360 nan 0.000 0.363 181 L N 1.642 122.818 121.223 -0.078 0.000 2.376 181 L HA 0.029 4.369 4.340 -0.001 0.000 0.250 181 L C 1.835 178.652 176.870 -0.088 0.000 1.335 181 L CA -0.096 54.717 54.840 -0.045 0.000 1.214 181 L CB -0.307 41.777 42.059 0.041 0.000 1.395 181 L HN 0.198 nan 8.230 nan 0.000 0.424 182 T N -0.227 114.187 114.554 -0.234 0.000 2.565 182 T HA -0.239 4.111 4.350 -0.001 0.000 0.265 182 T C 0.841 175.409 174.700 -0.220 0.000 1.082 182 T CA 1.518 63.424 62.100 -0.322 0.000 1.173 182 T CB -0.374 68.128 68.868 -0.611 0.000 0.864 182 T HN 0.240 nan 8.240 nan 0.000 0.425 186 E N 0.837 121.102 120.200 0.108 0.000 2.274 186 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 186 E C 1.757 178.517 176.600 0.268 0.000 0.996 186 E CA 1.260 57.745 56.400 0.141 0.000 0.840 186 E CB 0.120 29.925 29.700 0.174 0.000 0.772 186 E HN 0.088 nan 8.360 nan 0.000 0.491 187 S N 0.957 116.822 115.700 0.276 0.000 2.383 187 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 187 S C 1.982 176.771 174.600 0.314 0.000 1.026 187 S CA 0.640 59.040 58.200 0.334 0.000 0.981 187 S CB -0.305 63.010 63.200 0.193 0.000 0.818 187 S HN 0.330 nan 8.310 nan 0.000 0.472 188 I N 1.268 121.949 120.570 0.185 0.000 2.286 188 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 188 I C 2.723 178.903 176.117 0.106 0.000 1.115 188 I CA 1.429 62.806 61.300 0.129 0.000 1.392 188 I CB -0.531 37.517 38.000 0.080 0.000 1.065 188 I HN 0.370 nan 8.210 nan 0.000 0.418 189 Q N 1.621 121.447 119.800 0.044 0.000 2.082 189 Q HA -0.211 4.128 4.340 -0.001 0.000 0.211 189 Q C 0.467 176.375 176.000 -0.154 0.000 1.002 189 Q CA 1.712 57.438 55.803 -0.128 0.000 0.868 189 Q CB -0.524 28.018 28.738 -0.326 0.000 0.931 189 Q HN 0.431 nan 8.270 nan 0.000 0.414 190 F N 1.050 121.024 119.950 0.041 0.000 2.512 190 F HA 0.392 4.919 4.527 -0.001 0.000 0.350 190 F C 1.260 177.091 175.800 0.051 0.000 1.212 190 F CA 0.789 58.816 58.000 0.045 0.000 1.099 190 F CB -1.041 37.988 39.000 0.047 0.000 1.238 190 F HN 0.378 nan 8.300 nan 0.000 0.600 195 H N 3.078 122.204 119.070 0.094 0.000 2.944 195 H HA 0.214 4.770 4.556 -0.001 0.000 0.278 195 H C 1.288 176.657 175.328 0.068 0.000 1.083 195 H CA 0.532 56.623 56.048 0.072 0.000 1.479 195 H CB 1.458 31.251 29.762 0.053 0.000 1.486 195 H HN 0.914 nan 8.280 nan 0.000 0.493 196 Q N 4.207 124.103 119.800 0.159 0.000 1.978 196 Q HA -0.298 4.042 4.340 -0.001 0.000 0.211 196 Q C 2.151 178.182 176.000 0.051 0.000 1.013 196 Q CA 2.317 58.205 55.803 0.141 0.000 0.869 196 Q CB 0.060 28.910 28.738 0.186 0.000 0.953 196 Q HN 0.629 nan 8.270 nan 0.000 0.415 197 K N -0.355 120.013 120.400 -0.053 0.000 2.044 197 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 197 K C 2.286 178.793 176.600 -0.156 0.000 1.049 197 K CA 1.718 57.767 56.287 -0.397 0.000 0.927 197 K CB -0.475 31.861 32.500 -0.273 0.000 0.713 197 K HN 0.249 nan 8.250 nan 0.000 0.443 198 S N -0.169 115.528 115.700 -0.005 0.000 2.387 198 S HA -0.192 4.278 4.470 -0.001 0.000 0.230 198 S C 1.949 176.562 174.600 0.022 0.000 1.035 198 S CA 1.428 59.647 58.200 0.033 0.000 1.014 198 S CB -0.380 62.881 63.200 0.102 0.000 0.836 198 S HN 0.484 nan 8.310 nan 0.000 0.466 199 A N 0.578 123.428 122.820 0.050 0.000 1.877 199 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 199 A C 1.992 179.602 177.584 0.043 0.000 1.186 199 A CA 1.611 53.677 52.037 0.049 0.000 0.620 199 A CB -1.148 17.903 19.000 0.084 0.000 0.822 199 A HN 0.684 nan 8.150 nan 0.000 0.443 200 F N 1.001 120.889 119.950 -0.103 0.000 2.102 200 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 200 F C 1.907 177.655 175.800 -0.086 0.000 1.105 200 F CA 1.478 59.416 58.000 -0.103 0.000 1.239 200 F CB -0.136 38.725 39.000 -0.232 0.000 0.991 200 F HN 0.149 nan 8.300 nan 0.000 0.474 201 I N 0.343 120.811 120.570 -0.169 0.000 2.286 201 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 201 I C 2.420 178.420 176.117 -0.195 0.000 1.115 201 I CA 1.201 62.374 61.300 -0.212 0.000 1.392 201 I CB -1.620 36.340 38.000 -0.068 0.000 1.065 201 I HN 0.289 nan 8.210 nan 0.000 0.418 202 Q N 0.629 120.358 119.800 -0.119 0.000 2.124 202 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 202 Q C 2.350 178.289 176.000 -0.102 0.000 0.977 202 Q CA 1.841 57.597 55.803 -0.078 0.000 0.850 202 Q CB -0.125 28.588 28.738 -0.041 0.000 0.901 202 Q HN 0.534 nan 8.270 nan 0.000 0.429 203 A N -0.313 122.415 122.820 -0.152 0.000 1.898 203 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 203 A C 2.351 179.827 177.584 -0.180 0.000 1.181 203 A CA 1.508 53.463 52.037 -0.138 0.000 0.620 203 A CB -0.559 18.367 19.000 -0.123 0.000 0.819 203 A HN 0.222 nan 8.150 nan 0.000 0.442 204 V N 0.190 119.883 119.914 -0.369 0.000 2.307 204 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 204 V C 2.393 178.377 176.094 -0.182 0.000 1.045 204 V CA 2.197 64.300 62.300 -0.328 0.000 1.024 204 V CB -0.717 30.797 31.823 -0.515 0.000 0.651 204 V HN 0.508 nan 8.190 nan 0.000 0.449 205 K N -0.086 120.214 120.400 -0.168 0.000 2.113 205 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 205 K C 2.223 178.828 176.600 0.008 0.000 1.047 205 K CA 1.968 58.209 56.287 -0.075 0.000 0.928 205 K CB -0.429 32.096 32.500 0.041 0.000 0.716 205 K HN 0.490 nan 8.250 nan 0.000 0.446 206 T N 0.219 114.773 114.554 0.001 0.000 2.737 206 T HA -0.176 4.174 4.350 -0.001 0.000 0.265 206 T C 1.554 176.278 174.700 0.039 0.000 1.038 206 T CA 1.183 63.299 62.100 0.027 0.000 1.144 206 T CB -0.384 68.490 68.868 0.011 0.000 0.866 206 T HN 0.272 nan 8.240 nan 0.000 0.434 207 Y N 1.758 122.012 120.300 -0.076 0.000 2.145 207 Y HA -0.076 4.474 4.550 -0.001 0.000 0.286 207 Y C 2.082 177.959 175.900 -0.039 0.000 1.145 207 Y CA 1.172 59.234 58.100 -0.062 0.000 1.148 207 Y CB -0.465 37.935 38.460 -0.100 0.000 0.981 207 Y HN 0.091 nan 8.280 nan 0.000 0.507 208 L N -0.190 121.073 121.223 0.067 0.000 2.043 208 L HA -0.284 4.056 4.340 -0.001 0.000 0.212 208 L C 1.994 178.957 176.870 0.155 0.000 1.075 208 L CA 1.605 56.429 54.840 -0.027 0.000 0.752 208 L CB -0.661 41.013 42.059 -0.642 0.000 0.891 208 L HN 0.243 nan 8.230 nan 0.000 0.432 209 D N 0.038 120.544 120.400 0.176 0.000 2.178 209 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 209 D C 2.111 178.489 176.300 0.130 0.000 0.980 209 D CA 1.421 55.557 54.000 0.226 0.000 0.842 209 D CB -0.198 40.693 40.800 0.151 0.000 0.948 209 D HN 0.379 nan 8.370 nan 0.000 0.472 210 G N 0.415 109.222 108.800 0.012 0.000 2.421 210 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.217 210 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.217 210 G C 1.788 176.672 174.900 -0.026 0.000 1.143 210 G CA 0.040 45.102 45.100 -0.064 0.000 0.784 210 G HN 0.232 nan 8.290 nan 0.000 0.541 211 L N 0.199 121.428 121.223 0.010 0.000 2.005 211 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 211 L C 3.031 180.097 176.870 0.325 0.000 1.072 211 L CA 1.783 56.699 54.840 0.126 0.000 0.744 211 L CB -0.545 41.559 42.059 0.075 0.000 0.895 211 L HN 0.396 nan 8.230 nan 0.000 0.433 212 Q N 0.412 120.516 119.800 0.507 0.000 2.197 212 Q HA -0.244 4.096 4.340 -0.001 0.000 0.207 212 Q C 2.070 178.228 176.000 0.264 0.000 0.984 212 Q CA 2.079 58.209 55.803 0.544 0.000 0.869 212 Q CB -0.142 28.933 28.738 0.560 0.000 0.906 212 Q HN 0.452 nan 8.270 nan 0.000 0.426 213 A N 0.229 123.151 122.820 0.171 0.000 1.855 213 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 213 A C 0.758 178.377 177.584 0.058 0.000 1.191 213 A CA 1.461 53.553 52.037 0.090 0.000 0.613 213 A CB -0.427 18.606 19.000 0.054 0.000 0.829 213 A HN 0.531 nan 8.150 nan 0.000 0.442 214 D N 0.000 120.430 120.400 0.050 0.000 6.856 214 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 214 D CA 0.000 54.010 54.000 0.016 0.000 0.868 214 D CB 0.000 40.805 40.800 0.009 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683