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 2vhq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RANSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSX DATA SEQUENCE XXXXXXXXXX XXQTVIKNDE LESVLR 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 0.000 176.176 176.300 -0.207 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 I N -0.174 120.258 120.570 -0.229 0.000 2.532 2 I HA 0.561 4.731 4.170 0.000 0.000 0.292 2 I C -1.097 174.760 176.117 -0.434 0.000 1.014 2 I CA -0.274 60.908 61.300 -0.196 0.000 1.340 2 I CB 0.945 38.891 38.000 -0.090 0.000 1.422 2 I HN 0.574 nan 8.210 nan 0.000 0.528 3 H N 6.075 125.090 119.070 -0.091 0.000 2.637 3 H HA 0.541 5.097 4.556 0.001 0.000 0.363 3 H C -0.939 174.104 175.328 -0.476 0.000 1.131 3 H CA -0.640 55.245 56.048 -0.271 0.000 1.183 3 H CB 2.388 31.975 29.762 -0.291 0.000 1.637 3 H HN 0.536 nan 8.280 nan 0.000 0.531 4 L N 3.203 124.183 121.223 -0.404 0.000 2.309 4 L HA 0.412 4.753 4.340 0.000 0.000 0.282 4 L C -0.987 175.576 176.870 -0.512 0.000 1.036 4 L CA -0.774 53.864 54.840 -0.336 0.000 0.806 4 L CB 0.706 42.681 42.059 -0.140 0.000 1.220 4 L HN 0.434 nan 8.230 nan 0.000 0.429 5 Y N 0.034 120.391 120.300 0.095 0.000 2.512 5 Y HA 0.449 5.000 4.550 0.001 0.000 0.348 5 Y C -0.289 175.653 175.900 0.069 0.000 0.990 5 Y CA -1.343 56.822 58.100 0.108 0.000 1.033 5 Y CB 1.767 40.331 38.460 0.173 0.000 1.259 5 Y HN 0.638 nan 8.280 nan 0.000 0.461 6 D N -0.193 120.358 120.400 0.251 0.000 2.621 6 D HA 0.584 5.225 4.640 0.000 0.000 0.255 6 D C 0.901 177.307 176.300 0.176 0.000 1.122 6 D CA -0.487 53.607 54.000 0.156 0.000 1.096 6 D CB 0.581 41.441 40.800 0.100 0.000 1.282 6 D HN 0.541 nan 8.370 nan 0.000 0.619 7 A N -0.176 122.711 122.820 0.112 0.000 1.917 7 A HA -0.245 4.075 4.320 0.000 0.000 0.219 7 A C 1.859 179.534 177.584 0.151 0.000 1.182 7 A CA 1.868 53.977 52.037 0.120 0.000 0.633 7 A CB -0.810 18.231 19.000 0.068 0.000 0.819 7 A HN 0.555 nan 8.150 nan 0.000 0.448 8 K N -0.053 120.417 120.400 0.116 0.000 2.007 8 K HA -0.093 4.227 4.320 0.000 0.000 0.206 8 K C 2.478 179.141 176.600 0.105 0.000 1.047 8 K CA 1.546 57.887 56.287 0.090 0.000 0.937 8 K CB -0.248 32.292 32.500 0.066 0.000 0.718 8 K HN 0.644 nan 8.250 nan 0.000 0.438 9 S N 0.758 116.550 115.700 0.154 0.000 2.402 9 S HA -0.154 4.316 4.470 0.000 0.000 0.229 9 S C 1.921 176.636 174.600 0.193 0.000 1.021 9 S CA 0.683 58.998 58.200 0.191 0.000 0.974 9 S CB -0.497 62.858 63.200 0.260 0.000 0.800 9 S HN 0.293 nan 8.310 nan 0.000 0.484 10 F N 3.010 122.980 119.950 0.033 0.000 2.113 10 F HA 0.161 4.689 4.527 0.000 0.000 0.297 10 F C 2.540 178.264 175.800 -0.127 0.000 1.103 10 F CA 0.815 58.715 58.000 -0.166 0.000 1.248 10 F CB -0.926 37.984 39.000 -0.150 0.000 0.999 10 F HN 0.281 nan 8.300 nan 0.000 0.475 11 A N 0.209 123.001 122.820 -0.047 0.000 1.972 11 A HA -0.200 4.120 4.320 0.000 0.000 0.219 11 A C 2.261 179.738 177.584 -0.178 0.000 1.169 11 A CA 1.778 53.730 52.037 -0.141 0.000 0.635 11 A CB -0.657 18.333 19.000 -0.016 0.000 0.810 11 A HN 0.462 nan 8.150 nan 0.000 0.446 12 K N -1.031 119.304 120.400 -0.108 0.000 2.103 12 K HA -0.054 4.266 4.320 0.000 0.000 0.204 12 K C 1.928 178.449 176.600 -0.132 0.000 1.052 12 K CA 1.199 57.436 56.287 -0.083 0.000 0.945 12 K CB -0.320 32.170 32.500 -0.017 0.000 0.722 12 K HN 0.420 nan 8.250 nan 0.000 0.443 13 L N 1.524 122.624 121.223 -0.205 0.000 2.017 13 L HA -0.155 4.185 4.340 0.000 0.000 0.208 13 L C 2.157 178.843 176.870 -0.307 0.000 1.073 13 L CA 1.663 56.350 54.840 -0.254 0.000 0.745 13 L CB -0.238 41.601 42.059 -0.368 0.000 0.894 13 L HN 0.012 nan 8.230 nan 0.000 0.432 14 R N -0.092 120.128 120.500 -0.467 0.000 2.096 14 R HA -0.043 4.297 4.340 0.000 0.000 0.235 14 R C 2.192 178.397 176.300 -0.158 0.000 1.127 14 R CA 1.285 57.166 56.100 -0.365 0.000 0.968 14 R CB -1.097 28.902 30.300 -0.501 0.000 0.861 14 R HN 0.564 nan 8.270 nan 0.000 0.440 15 A N 1.034 123.764 122.820 -0.151 0.000 1.933 15 A HA -0.057 4.264 4.320 0.000 0.000 0.218 15 A C 2.373 179.958 177.584 0.001 0.000 1.175 15 A CA 1.714 53.709 52.037 -0.069 0.000 0.628 15 A CB -0.470 18.479 19.000 -0.086 0.000 0.814 15 A HN 0.340 nan 8.150 nan 0.000 0.444 16 A N -0.674 122.119 122.820 -0.045 0.000 1.898 16 A HA -0.185 4.135 4.320 0.000 0.000 0.216 16 A C 2.122 179.683 177.584 -0.039 0.000 1.181 16 A CA 1.634 53.647 52.037 -0.039 0.000 0.620 16 A CB -0.542 18.418 19.000 -0.068 0.000 0.819 16 A HN 0.641 nan 8.150 nan 0.000 0.442 17 Q N -1.997 117.769 119.800 -0.057 0.000 2.050 17 Q HA -0.194 4.147 4.340 0.000 0.000 0.202 17 Q C 2.013 178.042 176.000 0.048 0.000 0.980 17 Q CA 1.793 57.565 55.803 -0.052 0.000 0.840 17 Q CB -0.383 28.304 28.738 -0.084 0.000 0.898 17 Q HN 0.805 nan 8.270 nan 0.000 0.424 18 Y N 0.935 121.233 120.300 -0.004 0.000 2.128 18 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 18 Y C 2.256 178.269 175.900 0.187 0.000 1.154 18 Y CA 1.543 59.720 58.100 0.128 0.000 1.149 18 Y CB -0.322 38.169 38.460 0.051 0.000 0.976 18 Y HN 0.122 nan 8.280 nan 0.000 0.505 19 A N 0.201 123.167 122.820 0.243 0.000 1.933 19 A HA -0.148 4.172 4.320 0.000 0.000 0.218 19 A C 2.392 179.998 177.584 0.038 0.000 1.175 19 A CA 1.785 53.906 52.037 0.141 0.000 0.628 19 A CB -1.482 17.571 19.000 0.088 0.000 0.814 19 A HN 0.589 nan 8.150 nan 0.000 0.444 20 A N -1.698 121.119 122.820 -0.006 0.000 1.978 20 A HA -0.037 4.283 4.320 0.000 0.000 0.220 20 A C 1.985 179.538 177.584 -0.050 0.000 1.170 20 A CA 1.725 53.718 52.037 -0.073 0.000 0.636 20 A CB -0.531 18.363 19.000 -0.177 0.000 0.810 20 A HN 0.704 nan 8.150 nan 0.000 0.448 21 F N -1.319 118.515 119.950 -0.194 0.000 2.274 21 F HA 0.104 4.631 4.527 0.000 0.000 0.288 21 F C 2.392 178.007 175.800 -0.309 0.000 1.069 21 F CA 1.314 59.141 58.000 -0.290 0.000 1.343 21 F CB -0.052 38.671 39.000 -0.463 0.000 1.089 21 F HN 0.288 nan 8.300 nan 0.000 0.517 22 H N -1.140 117.812 119.070 -0.197 0.000 2.448 22 H HA 0.066 4.622 4.556 0.000 0.000 0.292 22 H C 1.846 177.072 175.328 -0.171 0.000 1.035 22 H CA 1.954 57.860 56.048 -0.238 0.000 1.349 22 H CB -0.101 29.481 29.762 -0.301 0.000 1.425 22 H HN 0.379 nan 8.280 nan 0.000 0.539 23 T N -2.864 111.697 114.554 0.012 0.000 2.969 23 T HA 0.060 4.411 4.350 0.000 0.000 0.258 23 T C 0.411 175.103 174.700 -0.014 0.000 0.962 23 T CA -0.415 61.692 62.100 0.012 0.000 0.903 23 T CB 0.375 69.282 68.868 0.065 0.000 1.177 23 T HN -0.139 nan 8.240 nan 0.000 0.511 24 D N 2.844 123.229 120.400 -0.024 0.000 2.419 24 D HA 0.471 5.111 4.640 0.000 0.000 0.236 24 D C 0.462 176.751 176.300 -0.018 0.000 1.165 24 D CA 0.331 54.327 54.000 -0.006 0.000 0.882 24 D CB 0.670 41.476 40.800 0.011 0.000 1.201 24 D HN 0.602 nan 8.370 nan 0.000 0.443 25 A N 3.045 125.871 122.820 0.011 0.000 2.546 25 A HA 0.278 4.599 4.320 0.000 0.000 0.243 25 A C -2.090 175.504 177.584 0.016 0.000 1.063 25 A CA -0.885 51.159 52.037 0.011 0.000 0.757 25 A CB -0.294 18.723 19.000 0.028 0.000 0.991 25 A HN 0.310 nan 8.150 nan 0.000 0.503 26 P HA 0.236 nan 4.420 nan 0.000 0.264 26 P C 1.063 178.393 177.300 0.050 0.000 1.193 26 P CA 1.768 64.872 63.100 0.006 0.000 0.763 26 P CB 0.628 32.327 31.700 -0.002 0.000 0.810 27 G N 2.555 111.404 108.800 0.082 0.000 2.162 27 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 27 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 27 G C 1.204 176.217 174.900 0.188 0.000 0.976 27 G CA 0.648 45.824 45.100 0.127 0.000 0.655 27 G HN 0.583 nan 8.290 nan 0.000 0.533 28 S N -1.386 114.417 115.700 0.172 0.000 2.414 28 S HA -0.043 4.427 4.470 0.000 0.000 0.227 28 S C 1.870 176.607 174.600 0.228 0.000 1.022 28 S CA 1.239 59.539 58.200 0.166 0.000 0.958 28 S CB -0.540 62.737 63.200 0.128 0.000 0.797 28 S HN 0.723 nan 8.310 nan 0.000 0.493 29 W N 1.396 122.754 121.300 0.097 0.000 2.355 29 W HA -0.191 4.469 4.660 0.000 0.000 0.309 29 W C 1.898 178.497 176.519 0.134 0.000 1.206 29 W CA 1.187 58.600 57.345 0.114 0.000 1.284 29 W CB -0.482 29.032 29.460 0.089 0.000 1.145 29 W HN 0.380 nan 8.180 nan 0.000 0.502 30 F N 2.342 122.315 119.950 0.039 0.000 2.095 30 F HA -0.288 4.240 4.527 0.001 0.000 0.298 30 F C 2.043 177.750 175.800 -0.156 0.000 1.104 30 F CA 2.559 60.511 58.000 -0.080 0.000 1.232 30 F CB -0.812 38.192 39.000 0.007 0.000 0.987 30 F HN -0.237 nan 8.300 nan 0.000 0.475 31 D N -1.056 119.343 120.400 -0.002 0.000 2.117 31 D HA -0.241 4.400 4.640 0.000 0.000 0.197 31 D C 2.293 178.447 176.300 -0.243 0.000 0.987 31 D CA 1.643 55.571 54.000 -0.120 0.000 0.829 31 D CB -0.846 39.966 40.800 0.020 0.000 0.961 31 D HN 0.512 nan 8.370 nan 0.000 0.460 32 H N 0.412 119.279 119.070 -0.337 0.000 2.319 32 H HA -0.136 4.420 4.556 0.000 0.000 0.299 32 H C 1.885 176.858 175.328 -0.592 0.000 1.092 32 H CA 2.386 58.161 56.048 -0.456 0.000 1.302 32 H CB 0.219 29.622 29.762 -0.598 0.000 1.373 32 H HN 0.232 nan 8.280 nan 0.000 0.497 33 T N -1.968 112.014 114.554 -0.953 0.000 2.867 33 T HA -0.052 4.298 4.350 0.000 0.000 0.268 33 T C 2.307 176.560 174.700 -0.746 0.000 1.057 33 T CA 1.138 62.669 62.100 -0.948 0.000 1.136 33 T CB -0.451 67.905 68.868 -0.853 0.000 0.874 33 T HN 0.167 nan 8.240 nan 0.000 0.466 34 S N 1.485 116.743 115.700 -0.737 0.000 2.370 34 S HA 0.033 4.503 4.470 0.000 0.000 0.226 34 S C 2.400 176.751 174.600 -0.416 0.000 1.033 34 S CA 1.168 59.013 58.200 -0.591 0.000 1.011 34 S CB -1.099 61.737 63.200 -0.608 0.000 0.852 34 S HN 0.784 nan 8.310 nan 0.000 0.457 35 G N 1.265 109.820 108.800 -0.408 0.000 2.418 35 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 35 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 35 G C 1.459 176.162 174.900 -0.327 0.000 1.158 35 G CA 1.030 45.943 45.100 -0.311 0.000 0.771 35 G HN 0.428 nan 8.290 nan 0.000 0.545 36 V N 0.940 120.570 119.914 -0.474 0.000 2.295 36 V HA -0.146 3.975 4.120 0.000 0.000 0.246 36 V C 2.925 178.852 176.094 -0.279 0.000 1.049 36 V CA 1.540 63.608 62.300 -0.387 0.000 1.024 36 V CB -0.473 31.053 31.823 -0.495 0.000 0.648 36 V HN 0.338 nan 8.190 nan 0.000 0.447 37 L N 0.434 121.469 121.223 -0.313 0.000 2.046 37 L HA -0.204 4.136 4.340 0.000 0.000 0.208 37 L C 2.727 179.504 176.870 -0.154 0.000 1.077 37 L CA 2.146 56.855 54.840 -0.217 0.000 0.747 37 L CB -0.726 41.191 42.059 -0.237 0.000 0.896 37 L HN 0.563 nan 8.230 nan 0.000 0.432 38 E N -0.285 119.813 120.200 -0.170 0.000 2.338 38 E HA -0.177 4.174 4.350 0.000 0.000 0.197 38 E C 1.891 178.434 176.600 -0.095 0.000 1.007 38 E CA 1.234 57.561 56.400 -0.121 0.000 0.849 38 E CB -0.171 29.454 29.700 -0.125 0.000 0.774 38 E HN 0.452 nan 8.360 nan 0.000 0.506 39 S N 0.907 116.543 115.700 -0.107 0.000 2.575 39 S HA 0.060 4.530 4.470 0.000 0.000 0.215 39 S C 0.982 175.546 174.600 -0.059 0.000 0.966 39 S CA -0.071 58.082 58.200 -0.079 0.000 0.911 39 S CB -0.376 62.773 63.200 -0.086 0.000 0.780 39 S HN 0.301 nan 8.310 nan 0.000 0.514 40 V N 0.312 120.190 119.914 -0.060 0.000 2.843 40 V HA 0.365 4.486 4.120 0.000 0.000 0.305 40 V C 0.313 176.396 176.094 -0.018 0.000 1.065 40 V CA -0.943 61.337 62.300 -0.034 0.000 1.116 40 V CB 0.323 32.128 31.823 -0.030 0.000 0.968 40 V HN 0.478 nan 8.190 nan 0.000 0.487 41 E N 2.597 122.797 120.200 -0.000 0.000 2.502 41 E HA -0.083 4.267 4.350 0.000 0.000 0.261 41 E C 0.541 177.150 176.600 0.016 0.000 0.974 41 E CA 0.104 56.511 56.400 0.012 0.000 0.936 41 E CB 0.558 30.276 29.700 0.029 0.000 0.926 41 E HN 0.874 nan 8.360 nan 0.000 0.459 42 D N 3.351 123.759 120.400 0.013 0.000 2.157 42 D HA -0.175 4.465 4.640 0.000 0.000 0.191 42 D C 1.267 177.577 176.300 0.017 0.000 1.004 42 D CA 1.757 55.763 54.000 0.009 0.000 0.854 42 D CB -0.111 40.694 40.800 0.008 0.000 0.936 42 D HN 0.663 nan 8.370 nan 0.000 0.446 43 G N -0.241 108.583 108.800 0.040 0.000 3.337 43 G HA2 0.063 4.023 3.960 0.000 0.000 0.246 43 G HA3 0.063 4.023 3.960 0.000 0.000 0.246 43 G C 0.158 175.084 174.900 0.042 0.000 1.131 43 G CA -0.164 44.968 45.100 0.053 0.000 0.773 43 G HN 0.069 nan 8.290 nan 0.000 0.544 44 T N 3.117 117.682 114.554 0.018 0.000 2.902 44 T HA 0.266 4.616 4.350 0.000 0.000 0.301 44 T C -2.445 172.156 174.700 -0.166 0.000 1.012 44 T CA -0.738 61.328 62.100 -0.056 0.000 1.151 44 T CB 1.436 70.298 68.868 -0.009 0.000 0.946 44 T HN -0.035 nan 8.240 nan 0.000 0.542 45 P HA 0.100 nan 4.420 nan 0.000 0.267 45 P C 0.802 178.028 177.300 -0.123 0.000 1.209 45 P CA -0.182 62.739 63.100 -0.299 0.000 0.763 45 P CB 0.469 31.876 31.700 -0.488 0.000 0.816 46 V N 1.821 121.724 119.914 -0.019 0.000 3.612 46 V HA 0.398 4.518 4.120 0.000 0.000 0.268 46 V C 0.108 176.290 176.094 0.146 0.000 1.365 46 V CA 0.332 62.697 62.300 0.109 0.000 1.044 46 V CB 0.023 31.954 31.823 0.180 0.000 0.820 46 V HN 0.285 nan 8.190 nan 0.000 0.444 47 L N 1.353 122.573 121.223 -0.004 0.000 2.493 47 L HA 0.928 5.268 4.340 0.000 0.000 0.265 47 L C -0.714 176.099 176.870 -0.094 0.000 0.954 47 L CA -0.300 54.422 54.840 -0.197 0.000 0.844 47 L CB 1.732 43.515 42.059 -0.460 0.000 1.302 47 L HN 0.277 nan 8.230 nan 0.000 0.405 48 A N 5.573 128.300 122.820 -0.154 0.000 2.355 48 A HA 0.866 5.187 4.320 0.000 0.000 0.317 48 A C -1.352 176.185 177.584 -0.077 0.000 1.094 48 A CA -0.460 51.529 52.037 -0.080 0.000 0.764 48 A CB 1.203 20.139 19.000 -0.108 0.000 1.230 48 A HN 0.836 nan 8.150 nan 0.000 0.448 49 I N 1.647 122.215 120.570 -0.003 0.000 2.656 49 I HA 0.611 4.781 4.170 0.000 0.000 0.292 49 I C 0.448 176.599 176.117 0.056 0.000 1.144 49 I CA -0.573 60.719 61.300 -0.013 0.000 1.038 49 I CB 1.893 39.850 38.000 -0.072 0.000 1.244 49 I HN 0.790 nan 8.210 nan 0.000 0.420 50 G N 6.604 115.454 108.800 0.083 0.000 2.365 50 G HA2 0.442 4.402 3.960 0.000 0.000 0.249 50 G HA3 0.442 4.402 3.960 0.000 0.000 0.249 50 G C -0.029 175.009 174.900 0.232 0.000 1.288 50 G CA -0.200 44.991 45.100 0.151 0.000 0.887 50 G HN 0.642 nan 8.290 nan 0.000 0.524 51 V N 0.955 121.019 119.914 0.250 0.000 3.403 51 V HA 0.452 4.572 4.120 0.000 0.000 0.305 51 V C 1.503 177.813 176.094 0.360 0.000 1.060 51 V CA -0.184 62.316 62.300 0.335 0.000 1.053 51 V CB 1.309 33.309 31.823 0.294 0.000 1.198 51 V HN 0.825 nan 8.190 nan 0.000 0.447 52 E N 0.845 121.283 120.200 0.396 0.000 2.130 52 E HA -0.221 4.129 4.350 0.000 0.000 0.196 52 E C 2.068 178.694 176.600 0.044 0.000 0.998 52 E CA 2.044 58.527 56.400 0.138 0.000 0.806 52 E CB -0.183 29.616 29.700 0.164 0.000 0.738 52 E HN 1.015 nan 8.360 nan 0.000 0.459 53 S N -1.451 114.292 115.700 0.071 0.000 2.419 53 S HA -0.020 4.450 4.470 0.000 0.000 0.233 53 S C 1.747 176.349 174.600 0.004 0.000 1.016 53 S CA 1.021 59.227 58.200 0.011 0.000 0.974 53 S CB 0.073 63.255 63.200 -0.031 0.000 0.786 53 S HN 0.563 nan 8.310 nan 0.000 0.492 54 G N 0.616 109.442 108.800 0.044 0.000 2.218 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 54 G C -0.345 174.583 174.900 0.046 0.000 0.994 54 G CA -0.012 45.116 45.100 0.048 0.000 0.637 54 G HN 0.539 nan 8.290 nan 0.000 0.505 55 D N 0.997 121.407 120.400 0.016 0.000 2.362 55 D HA 0.579 5.219 4.640 0.000 0.000 0.238 55 D C 0.669 177.058 176.300 0.147 0.000 1.212 55 D CA 1.151 55.167 54.000 0.027 0.000 0.902 55 D CB 1.047 41.752 40.800 -0.159 0.000 1.180 55 D HN 0.881 nan 8.370 nan 0.000 0.445 56 A N 0.817 123.750 122.820 0.187 0.000 2.355 56 A HA 0.649 4.969 4.320 0.000 0.000 0.317 56 A C -0.122 177.560 177.584 0.163 0.000 1.094 56 A CA -0.808 51.322 52.037 0.154 0.000 0.764 56 A CB 0.541 19.589 19.000 0.080 0.000 1.230 56 A HN 0.544 nan 8.150 nan 0.000 0.448 57 I N -0.291 120.316 120.570 0.062 0.000 2.676 57 I HA 0.872 5.042 4.170 0.000 0.000 0.309 57 I C -0.874 175.127 176.117 -0.193 0.000 0.990 57 I CA -1.008 60.207 61.300 -0.142 0.000 1.168 57 I CB 1.818 39.669 38.000 -0.249 0.000 1.343 57 I HN 0.249 nan 8.210 nan 0.000 0.482 58 V N 3.761 123.434 119.914 -0.403 0.000 2.656 58 V HA 0.534 4.654 4.120 0.000 0.000 0.307 58 V C -0.803 174.963 176.094 -0.547 0.000 1.051 58 V CA -0.348 61.766 62.300 -0.310 0.000 0.893 58 V CB 1.729 33.417 31.823 -0.225 0.000 0.999 58 V HN 0.587 nan 8.190 nan 0.000 0.426 59 F N 2.037 121.894 119.950 -0.154 0.000 2.561 59 F HA 0.626 5.153 4.527 0.000 0.000 0.321 59 F C 0.192 175.924 175.800 -0.113 0.000 1.065 59 F CA -0.841 57.083 58.000 -0.128 0.000 0.934 59 F CB 1.694 40.618 39.000 -0.126 0.000 1.215 59 F HN 0.688 nan 8.300 nan 0.000 0.471 60 D N 0.471 120.927 120.400 0.092 0.000 2.466 60 D HA 0.168 4.808 4.640 0.000 0.000 0.262 60 D C 0.817 177.160 176.300 0.071 0.000 1.177 60 D CA -0.690 53.334 54.000 0.040 0.000 1.035 60 D CB 0.559 41.359 40.800 0.001 0.000 1.105 60 D HN 0.623 nan 8.370 nan 0.000 0.551 61 K N -0.135 120.286 120.400 0.036 0.000 2.281 61 K HA -0.173 4.147 4.320 0.000 0.000 0.203 61 K C 0.200 176.807 176.600 0.012 0.000 1.046 61 K CA 1.229 57.531 56.287 0.025 0.000 0.938 61 K CB -0.622 31.870 32.500 -0.012 0.000 0.737 61 K HN 0.360 nan 8.250 nan 0.000 0.458 62 N N 0.596 119.307 118.700 0.019 0.000 2.251 62 N HA 0.231 4.972 4.740 0.000 0.000 0.217 62 N C -0.437 175.093 175.510 0.033 0.000 1.124 62 N CA 0.412 53.469 53.050 0.010 0.000 0.843 62 N CB 1.088 39.577 38.487 0.004 0.000 1.024 62 N HN 0.354 nan 8.380 nan 0.000 0.501 63 A N -0.016 122.842 122.820 0.063 0.000 2.832 63 A HA -0.217 4.103 4.320 0.000 0.000 0.280 63 A C -0.046 177.677 177.584 0.232 0.000 1.464 63 A CA 0.839 52.935 52.037 0.098 0.000 0.804 63 A CB -1.356 17.624 19.000 -0.033 0.000 1.020 63 A HN 0.272 nan 8.150 nan 0.000 0.563 64 Q N 0.226 120.136 119.800 0.183 0.000 2.256 64 Q HA 0.410 4.750 4.340 0.000 0.000 0.257 64 Q C 0.469 176.483 176.000 0.024 0.000 0.936 64 Q CA -0.601 55.271 55.803 0.114 0.000 0.903 64 Q CB 0.903 29.660 28.738 0.033 0.000 1.263 64 Q HN 0.525 nan 8.270 nan 0.000 0.440 65 R N 1.764 122.176 120.500 -0.146 0.000 2.585 65 R HA 0.182 4.523 4.340 0.000 0.000 0.275 65 R C 0.086 176.221 176.300 -0.276 0.000 1.018 65 R CA 0.169 56.005 56.100 -0.439 0.000 1.072 65 R CB 0.094 30.143 30.300 -0.419 0.000 0.953 65 R HN 0.547 nan 8.270 nan 0.000 0.419 66 I N 3.074 123.455 120.570 -0.314 0.000 2.353 66 I HA 0.023 4.194 4.170 0.000 0.000 0.293 66 I C 1.578 177.573 176.117 -0.203 0.000 0.992 66 I CA -0.278 60.905 61.300 -0.195 0.000 1.268 66 I CB 1.579 39.470 38.000 -0.181 0.000 1.387 66 I HN 0.434 nan 8.210 nan 0.000 0.478 67 V N 2.732 122.568 119.914 -0.131 0.000 3.212 67 V HA 0.526 4.647 4.120 0.000 0.000 0.244 67 V C 0.660 176.720 176.094 -0.057 0.000 1.151 67 V CA 0.268 62.491 62.300 -0.128 0.000 1.119 67 V CB 0.175 31.931 31.823 -0.111 0.000 0.838 67 V HN 0.667 nan 8.190 nan 0.000 0.470 68 A N -0.480 122.336 122.820 -0.007 0.000 2.398 68 A HA 0.826 5.146 4.320 0.000 0.000 0.301 68 A C -1.634 176.023 177.584 0.121 0.000 1.041 68 A CA -0.524 51.536 52.037 0.038 0.000 0.711 68 A CB 1.627 20.636 19.000 0.014 0.000 1.240 68 A HN 0.738 nan 8.150 nan 0.000 0.420 69 Y N 2.285 122.566 120.300 -0.032 0.000 2.333 69 Y HA 0.421 4.972 4.550 0.000 0.000 0.319 69 Y C -1.000 174.890 175.900 -0.016 0.000 1.200 69 Y CA -0.719 57.365 58.100 -0.026 0.000 1.084 69 Y CB 1.385 39.826 38.460 -0.033 0.000 1.268 69 Y HN 0.581 nan 8.280 nan 0.000 0.422 70 K N 4.391 124.555 120.400 -0.395 0.000 2.174 70 K HA 0.129 4.449 4.320 0.000 0.000 0.275 70 K C -0.242 176.191 176.600 -0.279 0.000 1.015 70 K CA -0.578 55.561 56.287 -0.248 0.000 0.933 70 K CB 1.314 33.688 32.500 -0.209 0.000 1.025 70 K HN 0.885 nan 8.250 nan 0.000 0.463 71 E N 2.272 122.418 120.200 -0.089 0.000 3.056 71 E HA -0.206 4.144 4.350 0.000 0.000 0.264 71 E C -0.620 175.950 176.600 -0.050 0.000 0.899 71 E CA 1.156 57.544 56.400 -0.020 0.000 0.966 71 E CB 0.377 30.075 29.700 -0.003 0.000 0.913 71 E HN 0.324 nan 8.360 nan 0.000 0.522 72 K N 2.495 122.922 120.400 0.044 0.000 2.501 72 K HA 0.329 4.650 4.320 0.000 0.000 0.252 72 K C -1.614 175.042 176.600 0.093 0.000 0.934 72 K CA -0.656 55.664 56.287 0.055 0.000 0.797 72 K CB 1.735 34.286 32.500 0.084 0.000 1.270 72 K HN 0.350 nan 8.250 nan 0.000 0.431 73 S N 1.617 117.355 115.700 0.063 0.000 2.532 73 S HA 0.620 5.091 4.470 0.000 0.000 0.301 73 S C -1.197 173.439 174.600 0.060 0.000 1.083 73 S CA -0.723 57.516 58.200 0.064 0.000 1.025 73 S CB 1.861 65.089 63.200 0.046 0.000 1.056 73 S HN 0.349 nan 8.310 nan 0.000 0.494 74 V N 2.508 122.461 119.914 0.065 0.000 2.709 74 V HA 0.499 4.619 4.120 0.000 0.000 0.308 74 V C -0.505 175.618 176.094 0.050 0.000 1.062 74 V CA -0.894 61.441 62.300 0.058 0.000 0.901 74 V CB 2.076 33.940 31.823 0.069 0.000 1.003 74 V HN 0.750 nan 8.190 nan 0.000 0.425 75 K N 3.068 123.490 120.400 0.038 0.000 2.240 75 K HA 0.779 5.099 4.320 0.000 0.000 0.271 75 K C 0.044 176.660 176.600 0.026 0.000 1.018 75 K CA 0.021 56.325 56.287 0.028 0.000 0.874 75 K CB 1.375 33.888 32.500 0.021 0.000 1.098 75 K HN 0.908 nan 8.250 nan 0.000 0.458 76 A N 3.310 126.142 122.820 0.020 0.000 2.250 76 A HA 0.230 4.551 4.320 0.000 0.000 0.283 76 A C 0.658 178.242 177.584 0.002 0.000 1.206 76 A CA -0.105 51.940 52.037 0.014 0.000 0.840 76 A CB 0.194 19.195 19.000 0.002 0.000 1.220 76 A HN 0.947 nan 8.150 nan 0.000 0.505 77 E N -0.008 120.190 120.200 -0.004 0.000 2.077 77 E HA -0.190 4.160 4.350 0.000 0.000 0.193 77 E C 0.930 177.511 176.600 -0.032 0.000 0.989 77 E CA 1.337 57.731 56.400 -0.011 0.000 0.800 77 E CB -0.149 29.549 29.700 -0.003 0.000 0.746 77 E HN 0.810 nan 8.360 nan 0.000 0.452 78 D N -0.614 119.749 120.400 -0.061 0.000 2.378 78 D HA -0.059 4.581 4.640 0.000 0.000 0.227 78 D C 1.305 177.578 176.300 -0.045 0.000 1.012 78 D CA 1.008 54.963 54.000 -0.074 0.000 0.905 78 D CB 0.216 40.941 40.800 -0.125 0.000 0.895 78 D HN 0.315 nan 8.370 nan 0.000 0.532 79 G N 0.174 108.957 108.800 -0.027 0.000 2.213 79 G HA2 -0.288 3.673 3.960 0.000 0.000 0.236 79 G HA3 -0.288 3.673 3.960 0.000 0.000 0.236 79 G C 0.388 175.283 174.900 -0.008 0.000 0.991 79 G CA 0.312 45.404 45.100 -0.014 0.000 0.629 79 G HN 0.798 nan 8.290 nan 0.000 0.517 80 S N -0.217 115.474 115.700 -0.015 0.000 2.560 80 S HA 0.531 5.001 4.470 0.000 0.000 0.284 80 S C 0.214 174.821 174.600 0.012 0.000 1.327 80 S CA 0.081 58.278 58.200 -0.006 0.000 1.055 80 S CB 2.270 65.460 63.200 -0.017 0.000 0.868 80 S HN 1.123 nan 8.310 nan 0.000 0.506 81 V N 2.983 122.910 119.914 0.022 0.000 2.459 81 V HA 0.574 4.694 4.120 0.000 0.000 0.295 81 V C 0.236 176.363 176.094 0.056 0.000 1.029 81 V CA -0.697 61.625 62.300 0.037 0.000 0.874 81 V CB 1.476 33.319 31.823 0.033 0.000 0.985 81 V HN 1.091 nan 8.190 nan 0.000 0.438 82 S N 3.837 119.583 115.700 0.076 0.000 2.451 82 S HA 0.769 5.240 4.470 0.000 0.000 0.301 82 S C -0.735 173.928 174.600 0.106 0.000 1.116 82 S CA -0.750 57.519 58.200 0.116 0.000 1.093 82 S CB 1.824 65.120 63.200 0.161 0.000 1.017 82 S HN 0.735 nan 8.310 nan 0.000 0.482 83 V N 3.785 123.764 119.914 0.108 0.000 2.531 83 V HA 0.666 4.786 4.120 0.000 0.000 0.301 83 V C -1.128 175.024 176.094 0.097 0.000 1.034 83 V CA -0.545 61.812 62.300 0.095 0.000 0.865 83 V CB 1.562 33.431 31.823 0.075 0.000 0.995 83 V HN 0.899 nan 8.190 nan 0.000 0.424 84 V N 6.935 126.921 119.914 0.121 0.000 2.459 84 V HA 0.617 4.738 4.120 0.000 0.000 0.295 84 V C -0.299 175.927 176.094 0.220 0.000 1.029 84 V CA -0.397 61.974 62.300 0.119 0.000 0.874 84 V CB 1.530 33.385 31.823 0.053 0.000 0.985 84 V HN 0.957 nan 8.190 nan 0.000 0.438 85 Q N 3.360 123.259 119.800 0.165 0.000 2.268 85 Q HA 0.643 4.984 4.340 0.000 0.000 0.266 85 Q C -2.162 173.920 176.000 0.138 0.000 1.006 85 Q CA -0.404 55.511 55.803 0.187 0.000 0.824 85 Q CB 2.590 31.389 28.738 0.101 0.000 1.306 85 Q HN 0.573 nan 8.270 nan 0.000 0.424 86 V N 3.101 123.115 119.914 0.167 0.000 2.513 86 V HA 0.587 4.708 4.120 0.000 0.000 0.299 86 V C -0.619 175.520 176.094 0.076 0.000 1.035 86 V CA -0.542 61.812 62.300 0.089 0.000 0.889 86 V CB 1.755 33.603 31.823 0.042 0.000 0.988 86 V HN 0.807 nan 8.190 nan 0.000 0.440 87 E N 3.182 123.423 120.200 0.067 0.000 2.287 87 E HA 0.362 4.713 4.350 0.000 0.000 0.274 87 E C -0.675 175.977 176.600 0.087 0.000 0.896 87 E CA -0.633 55.806 56.400 0.064 0.000 0.788 87 E CB 1.028 30.768 29.700 0.066 0.000 1.244 87 E HN 0.734 nan 8.360 nan 0.000 0.408 88 N N 2.764 121.496 118.700 0.052 0.000 2.735 88 N HA -0.228 4.512 4.740 0.000 0.000 0.248 88 N C 0.496 176.005 175.510 -0.001 0.000 1.083 88 N CA 1.679 54.765 53.050 0.061 0.000 0.703 88 N CB -1.267 37.296 38.487 0.126 0.000 1.005 88 N HN 0.935 nan 8.380 nan 0.000 0.550 89 G N -2.806 105.909 108.800 -0.142 0.000 2.159 89 G HA2 -0.310 3.651 3.960 0.000 0.000 0.256 89 G HA3 -0.310 3.651 3.960 0.000 0.000 0.256 89 G C -0.065 174.421 174.900 -0.690 0.000 0.977 89 G CA 0.425 45.270 45.100 -0.425 0.000 0.652 89 G HN 0.442 nan 8.290 nan 0.000 0.531 90 F N -0.553 119.368 119.950 -0.049 0.000 2.565 90 F HA 0.635 5.162 4.527 0.000 0.000 0.313 90 F C 0.538 176.318 175.800 -0.033 0.000 1.091 90 F CA -1.130 56.844 58.000 -0.043 0.000 0.915 90 F CB 1.771 40.758 39.000 -0.022 0.000 1.208 90 F HN 0.074 nan 8.300 nan 0.000 0.453 91 M N 4.083 123.773 119.600 0.152 0.000 2.269 91 M HA 0.049 4.529 4.480 0.000 0.000 0.350 91 M C 0.793 177.149 176.300 0.093 0.000 1.429 91 M CA 0.537 55.884 55.300 0.078 0.000 1.063 91 M CB 0.752 33.376 32.600 0.040 0.000 1.841 91 M HN 0.863 nan 8.290 nan 0.000 0.455 92 K N 3.675 124.120 120.400 0.076 0.000 2.214 92 K HA 0.130 4.450 4.320 0.000 0.000 0.201 92 K C -0.161 176.471 176.600 0.054 0.000 1.049 92 K CA 0.756 57.081 56.287 0.064 0.000 0.978 92 K CB 0.536 33.073 32.500 0.061 0.000 0.842 92 K HN 0.791 nan 8.250 nan 0.000 0.474 93 Q N -0.749 119.086 119.800 0.057 0.000 2.375 93 Q HA 0.541 4.882 4.340 0.000 0.000 0.271 93 Q C -0.762 175.267 176.000 0.048 0.000 1.074 93 Q CA -0.697 55.140 55.803 0.057 0.000 0.808 93 Q CB 2.448 31.223 28.738 0.061 0.000 1.327 93 Q HN 0.392 nan 8.270 nan 0.000 0.441 94 G N 1.010 109.842 108.800 0.054 0.000 2.302 94 G HA2 0.042 4.002 3.960 0.000 0.000 0.276 94 G HA3 0.042 4.002 3.960 0.000 0.000 0.276 94 G C -1.740 173.205 174.900 0.074 0.000 1.316 94 G CA -0.730 44.383 45.100 0.022 0.000 0.988 94 G HN 0.821 nan 8.290 nan 0.000 0.479 95 H N -0.640 118.454 119.070 0.041 0.000 2.946 95 H HA 0.715 5.271 4.556 0.000 0.000 0.365 95 H C -0.442 174.904 175.328 0.030 0.000 1.197 95 H CA -0.938 55.134 56.048 0.041 0.000 1.131 95 H CB 1.211 31.002 29.762 0.048 0.000 1.849 95 H HN 0.672 nan 8.280 nan 0.000 0.555 96 R N 0.286 120.879 120.500 0.154 0.000 2.490 96 R HA 0.450 4.790 4.340 0.000 0.000 0.280 96 R C 0.352 176.745 176.300 0.155 0.000 1.077 96 R CA 0.731 56.878 56.100 0.079 0.000 1.065 96 R CB 0.796 31.143 30.300 0.078 0.000 1.003 96 R HN 1.002 nan 8.270 nan 0.000 0.470 97 G N 1.743 110.540 108.800 -0.006 0.000 2.396 97 G HA2 -0.191 3.769 3.960 0.000 0.000 0.254 97 G HA3 -0.191 3.769 3.960 0.000 0.000 0.254 97 G C -1.488 173.330 174.900 -0.135 0.000 1.248 97 G CA -0.950 44.121 45.100 -0.049 0.000 1.033 97 G HN 0.574 nan 8.290 nan 0.000 0.502 98 W N 0.627 121.998 121.300 0.119 0.000 2.253 98 W HA 0.534 5.195 4.660 0.000 0.000 0.322 98 W C 1.597 178.183 176.519 0.112 0.000 1.342 98 W CA -0.395 57.001 57.345 0.084 0.000 1.218 98 W CB 0.510 30.021 29.460 0.085 0.000 1.205 98 W HN 0.415 nan 8.180 nan 0.000 0.551 99 L N 4.316 125.682 121.223 0.239 0.000 2.585 99 L HA 0.100 4.440 4.340 0.000 0.000 0.226 99 L C 0.541 177.500 176.870 0.149 0.000 1.113 99 L CA -0.064 54.828 54.840 0.087 0.000 0.876 99 L CB -0.595 41.423 42.059 -0.069 0.000 1.072 99 L HN 0.287 nan 8.230 nan 0.000 0.468 100 V N -4.254 115.777 119.914 0.196 0.000 2.769 100 V HA 0.459 4.579 4.120 0.000 0.000 0.312 100 V C -0.690 175.475 176.094 0.119 0.000 1.058 100 V CA -1.012 61.361 62.300 0.122 0.000 0.952 100 V CB 2.191 34.047 31.823 0.055 0.000 1.019 100 V HN -0.074 nan 8.190 nan 0.000 0.445 101 D N 2.204 122.650 120.400 0.076 0.000 2.352 101 D HA 0.299 4.939 4.640 0.000 0.000 0.245 101 D C 0.690 176.992 176.300 0.003 0.000 1.224 101 D CA 0.104 54.149 54.000 0.075 0.000 0.879 101 D CB 0.855 41.707 40.800 0.087 0.000 1.057 101 D HN 0.625 nan 8.370 nan 0.000 0.491 102 L N 2.647 123.853 121.223 -0.028 0.000 2.477 102 L HA 0.039 4.379 4.340 0.000 0.000 0.220 102 L C 1.891 178.835 176.870 0.123 0.000 1.106 102 L CA 0.804 55.568 54.840 -0.127 0.000 0.851 102 L CB -0.026 41.827 42.059 -0.344 0.000 0.994 102 L HN 0.493 nan 8.230 nan 0.000 0.462 103 T N -4.616 110.074 114.554 0.227 0.000 3.026 103 T HA 0.380 4.731 4.350 0.000 0.000 0.245 103 T C 1.298 176.165 174.700 0.279 0.000 1.004 103 T CA 0.475 62.797 62.100 0.370 0.000 1.069 103 T CB 0.651 69.670 68.868 0.252 0.000 1.005 103 T HN 0.328 nan 8.240 nan 0.000 0.472 104 G N 2.107 111.031 108.800 0.205 0.000 2.550 104 G HA2 -0.326 3.634 3.960 0.000 0.000 0.277 104 G HA3 -0.326 3.634 3.960 0.000 0.000 0.277 104 G C 0.520 175.524 174.900 0.173 0.000 1.190 104 G CA 0.396 45.604 45.100 0.181 0.000 0.971 104 G HN 0.471 nan 8.290 nan 0.000 0.559 105 E N -0.219 120.056 120.200 0.125 0.000 2.347 105 E HA 0.044 4.394 4.350 0.000 0.000 0.196 105 E C 1.136 177.678 176.600 -0.097 0.000 1.008 105 E CA 0.266 56.663 56.400 -0.004 0.000 0.852 105 E CB 0.079 29.808 29.700 0.048 0.000 0.783 105 E HN 0.250 nan 8.360 nan 0.000 0.505 106 L N 2.206 123.420 121.223 -0.014 0.000 2.375 106 L HA 0.096 4.436 4.340 0.000 0.000 0.276 106 L C -0.331 176.479 176.870 -0.099 0.000 1.162 106 L CA -0.253 54.541 54.840 -0.076 0.000 0.991 106 L CB 0.214 42.218 42.059 -0.091 0.000 1.315 106 L HN -0.211 nan 8.230 nan 0.000 0.431 107 V N 1.001 120.851 119.914 -0.107 0.000 3.046 107 V HA 0.956 5.076 4.120 0.000 0.000 0.316 107 V C 0.794 176.844 176.094 -0.073 0.000 1.104 107 V CA -0.303 61.959 62.300 -0.062 0.000 1.006 107 V CB 1.264 33.084 31.823 -0.006 0.000 1.058 107 V HN 0.789 nan 8.190 nan 0.000 0.440 108 G N 0.223 108.999 108.800 -0.041 0.000 2.176 108 G HA2 -0.190 3.770 3.960 0.000 0.000 0.252 108 G HA3 -0.190 3.770 3.960 0.000 0.000 0.252 108 G C 0.137 174.988 174.900 -0.082 0.000 1.024 108 G CA 0.181 45.256 45.100 -0.042 0.000 0.755 108 G HN 1.184 nan 8.290 nan 0.000 0.507 109 C N -0.017 119.209 119.300 -0.123 0.000 2.358 109 C HA 0.765 5.226 4.460 0.000 0.000 0.354 109 C C 1.077 175.999 174.990 -0.113 0.000 1.183 109 C CA -0.204 58.720 59.018 -0.157 0.000 2.150 109 C CB 1.822 29.385 27.740 -0.295 0.000 2.361 109 C HN 0.496 nan 8.230 nan 0.000 0.535 110 S N 2.446 118.096 115.700 -0.084 0.000 2.217 110 S HA 0.262 4.732 4.470 0.000 0.000 0.168 110 S C -2.624 172.006 174.600 0.050 0.000 1.526 110 S CA -0.485 57.703 58.200 -0.021 0.000 1.150 110 S CB -0.116 63.050 63.200 -0.057 0.000 1.158 110 S HN 0.585 nan 8.310 nan 0.000 0.473 111 P HA -0.022 nan 4.420 nan 0.000 0.264 111 P C 0.197 177.546 177.300 0.082 0.000 1.193 111 P CA -0.049 63.027 63.100 -0.040 0.000 0.763 111 P CB 0.435 32.063 31.700 -0.120 0.000 0.810 112 V N 5.513 125.435 119.914 0.014 0.000 2.540 112 V HA -0.058 4.063 4.120 0.000 0.000 0.297 112 V C 1.233 177.354 176.094 0.045 0.000 1.024 112 V CA 0.726 62.992 62.300 -0.058 0.000 1.105 112 V CB 0.814 32.459 31.823 -0.297 0.000 0.938 112 V HN 0.420 nan 8.190 nan 0.000 0.482 113 V N 6.289 126.247 119.914 0.073 0.000 3.125 113 V HA 0.658 4.778 4.120 0.000 0.000 0.249 113 V C 0.689 176.806 176.094 0.038 0.000 1.113 113 V CA 1.174 63.516 62.300 0.071 0.000 1.106 113 V CB 0.395 32.258 31.823 0.065 0.000 0.768 113 V HN 1.298 nan 8.190 nan 0.000 0.468 114 A N -0.495 122.362 122.820 0.061 0.000 2.583 114 A HA 0.656 4.976 4.320 0.000 0.000 0.292 114 A C -1.124 176.546 177.584 0.142 0.000 1.045 114 A CA -0.494 51.584 52.037 0.068 0.000 0.672 114 A CB 1.230 20.240 19.000 0.018 0.000 1.283 114 A HN 0.230 nan 8.150 nan 0.000 0.419 115 E N 0.089 120.373 120.200 0.141 0.000 2.238 115 E HA 0.735 5.086 4.350 0.000 0.000 0.267 115 E C -2.010 174.768 176.600 0.297 0.000 0.887 115 E CA -0.494 56.021 56.400 0.192 0.000 0.769 115 E CB 1.649 31.382 29.700 0.055 0.000 1.187 115 E HN 0.772 nan 8.360 nan 0.000 0.416 116 F N 1.997 122.056 119.950 0.182 0.000 2.635 116 F HA 0.416 4.943 4.527 0.000 0.000 0.314 116 F C 0.323 176.234 175.800 0.185 0.000 1.119 116 F CA 0.338 58.419 58.000 0.136 0.000 1.000 116 F CB 1.809 40.842 39.000 0.054 0.000 1.278 116 F HN 0.605 nan 8.300 nan 0.000 0.446 117 G N 2.877 111.264 108.800 -0.689 0.000 2.258 117 G HA2 0.120 4.080 3.960 0.000 0.000 0.274 117 G HA3 0.120 4.080 3.960 0.000 0.000 0.274 117 G C 1.193 175.957 174.900 -0.226 0.000 1.021 117 G CA 1.070 45.894 45.100 -0.459 0.000 0.798 117 G HN 2.440 nan 8.290 nan 0.000 0.507 118 G N -1.748 106.916 108.800 -0.226 0.000 2.148 118 G HA2 -0.259 3.702 3.960 0.000 0.000 0.254 118 G HA3 -0.259 3.702 3.960 0.000 0.000 0.254 118 G C 0.106 174.705 174.900 -0.501 0.000 0.981 118 G CA 0.873 45.783 45.100 -0.317 0.000 0.670 118 G HN 1.388 nan 8.290 nan 0.000 0.528 119 H N -0.257 118.737 119.070 -0.128 0.000 2.572 119 H HA 0.479 5.035 4.556 0.000 0.000 0.359 119 H C 0.439 175.672 175.328 -0.158 0.000 1.134 119 H CA -0.730 55.160 56.048 -0.262 0.000 1.187 119 H CB 1.249 30.609 29.762 -0.671 0.000 1.597 119 H HN 0.250 nan 8.280 nan 0.000 0.524 120 R N 1.798 122.230 120.500 -0.113 0.000 2.410 120 R HA 0.303 4.643 4.340 0.000 0.000 0.288 120 R C -0.812 175.395 176.300 -0.154 0.000 1.051 120 R CA -0.297 55.705 56.100 -0.164 0.000 1.021 120 R CB 0.770 30.740 30.300 -0.550 0.000 1.032 120 R HN 0.468 nan 8.270 nan 0.000 0.481 121 Y N 0.092 120.435 120.300 0.071 0.000 2.429 121 Y HA 0.460 5.011 4.550 0.000 0.000 0.342 121 Y C 0.254 176.272 175.900 0.196 0.000 1.004 121 Y CA -0.886 57.322 58.100 0.181 0.000 1.075 121 Y CB 2.052 40.577 38.460 0.108 0.000 1.214 121 Y HN 0.629 nan 8.280 nan 0.000 0.455 122 A N 1.779 124.843 122.820 0.407 0.000 2.316 122 A HA 0.561 4.881 4.320 0.000 0.000 0.284 122 A C 0.220 177.918 177.584 0.190 0.000 1.115 122 A CA -0.476 51.750 52.037 0.316 0.000 0.812 122 A CB 0.084 19.205 19.000 0.201 0.000 1.064 122 A HN 0.806 nan 8.150 nan 0.000 0.489 123 S N 1.151 116.944 115.700 0.155 0.000 2.617 123 S HA 0.699 5.170 4.470 0.000 0.000 0.255 123 S C 0.835 175.498 174.600 0.104 0.000 1.318 123 S CA 0.223 58.499 58.200 0.127 0.000 0.978 123 S CB 0.344 63.639 63.200 0.160 0.000 0.961 123 S HN 2.696 nan 8.310 nan 0.000 0.582 124 G N -0.116 108.746 108.800 0.103 0.000 2.451 124 G HA2 0.048 4.008 3.960 0.000 0.000 0.208 124 G HA3 0.048 4.008 3.960 0.000 0.000 0.208 124 G C -0.692 174.245 174.900 0.062 0.000 1.248 124 G CA -0.134 45.017 45.100 0.085 0.000 0.989 124 G HN 1.322 nan 8.290 nan 0.000 0.559 125 M N 0.668 120.295 119.600 0.045 0.000 2.129 125 M HA 0.695 5.175 4.480 0.000 0.000 0.348 125 M C -0.458 175.855 176.300 0.021 0.000 1.116 125 M CA -0.576 54.742 55.300 0.030 0.000 1.022 125 M CB 1.688 34.304 32.600 0.027 0.000 1.599 125 M HN 0.754 nan 8.290 nan 0.000 0.449 126 V N 7.412 127.332 119.914 0.011 0.000 2.357 126 V HA 0.447 4.567 4.120 0.000 0.000 0.284 126 V C -0.122 175.967 176.094 -0.008 0.000 1.018 126 V CA -0.561 61.739 62.300 0.001 0.000 0.841 126 V CB 0.926 32.743 31.823 -0.009 0.000 0.991 126 V HN 0.800 nan 8.190 nan 0.000 0.437 127 I N 5.162 125.733 120.570 0.002 0.000 2.315 127 I HA 0.327 4.497 4.170 0.000 0.000 0.291 127 I C -0.311 175.810 176.117 0.005 0.000 1.006 127 I CA -0.522 60.783 61.300 0.009 0.000 1.265 127 I CB 1.775 39.789 38.000 0.024 0.000 1.387 127 I HN 0.283 nan 8.210 nan 0.000 0.475 128 V N 6.268 126.177 119.914 -0.009 0.000 2.333 128 V HA 0.384 4.504 4.120 0.000 0.000 0.274 128 V C 0.198 176.333 176.094 0.070 0.000 1.028 128 V CA 0.011 62.304 62.300 -0.012 0.000 0.851 128 V CB 1.137 32.880 31.823 -0.134 0.000 1.000 128 V HN 0.857 nan 8.190 nan 0.000 0.456 129 T N 2.900 117.540 114.554 0.144 0.000 2.618 129 T HA 0.904 5.254 4.350 0.000 0.000 0.286 129 T C -0.207 174.613 174.700 0.200 0.000 1.027 129 T CA 0.350 62.539 62.100 0.148 0.000 1.063 129 T CB 1.729 70.649 68.868 0.088 0.000 1.440 129 T HN 1.476 nan 8.240 nan 0.000 0.505 130 G N 0.853 109.721 108.800 0.114 0.000 2.371 130 G HA2 0.264 4.224 3.960 0.000 0.000 0.663 130 G HA3 0.264 4.224 3.960 0.000 0.000 0.663 130 G C -1.647 173.269 174.900 0.027 0.000 1.311 130 G CA -0.418 44.717 45.100 0.058 0.000 0.985 130 G HN 0.683 nan 8.290 nan 0.000 0.566 131 K N -0.330 120.058 120.400 -0.019 0.000 2.375 131 K HA 0.748 5.068 4.320 0.000 0.000 0.249 131 K C 0.477 177.042 176.600 -0.059 0.000 0.942 131 K CA 0.393 56.667 56.287 -0.022 0.000 0.806 131 K CB 1.934 34.425 32.500 -0.016 0.000 1.227 131 K HN 2.475 nan 8.250 nan 0.000 0.430 132 G N 1.708 110.480 108.800 -0.047 0.000 2.306 132 G HA2 -0.186 3.774 3.960 0.000 0.000 0.262 132 G HA3 -0.186 3.774 3.960 0.000 0.000 0.262 132 G C -0.335 174.535 174.900 -0.050 0.000 1.263 132 G CA -0.529 44.533 45.100 -0.064 0.000 1.088 132 G HN 0.558 nan 8.290 nan 0.000 0.489 133 N N 0.256 118.918 118.700 -0.063 0.000 2.405 133 N HA 0.160 4.900 4.740 0.000 0.000 0.175 133 N C 1.046 176.561 175.510 0.009 0.000 1.051 133 N CA 0.979 54.015 53.050 -0.023 0.000 0.899 133 N CB 0.115 38.590 38.487 -0.021 0.000 1.000 133 N HN 0.487 nan 8.380 nan 0.000 0.451 134 S N 0.149 115.814 115.700 -0.060 0.000 2.533 134 S HA 0.345 4.815 4.470 0.000 0.000 0.282 134 S C 0.689 175.446 174.600 0.262 0.000 1.304 134 S CA -0.641 57.578 58.200 0.032 0.000 1.063 134 S CB 1.066 64.024 63.200 -0.404 0.000 0.881 134 S HN 0.268 nan 8.310 nan 0.000 0.493 135 G N 2.155 111.203 108.800 0.413 0.000 2.339 135 G HA2 0.247 4.207 3.960 0.000 0.000 0.287 135 G HA3 0.247 4.207 3.960 0.000 0.000 0.287 135 G C 0.514 175.646 174.900 0.386 0.000 1.163 135 G CA -0.650 44.665 45.100 0.359 0.000 0.872 135 G HN 0.712 nan 8.290 nan 0.000 0.464 136 K N 1.454 122.024 120.400 0.283 0.000 2.031 136 K HA -0.073 4.248 4.320 0.000 0.000 0.205 136 K C 2.691 179.313 176.600 0.036 0.000 1.049 136 K CA 1.543 57.920 56.287 0.150 0.000 0.939 136 K CB -0.073 32.512 32.500 0.141 0.000 0.717 136 K HN 0.470 nan 8.250 nan 0.000 0.438 137 T N 1.639 116.253 114.554 0.101 0.000 2.708 137 T HA -0.079 4.271 4.350 0.000 0.000 0.266 137 T C -1.125 173.672 174.700 0.162 0.000 1.037 137 T CA 1.293 63.469 62.100 0.127 0.000 1.146 137 T CB -0.858 68.115 68.868 0.174 0.000 0.865 137 T HN 0.108 nan 8.240 nan 0.000 0.435 138 P HA -0.013 nan 4.420 nan 0.000 0.216 138 P C 1.532 178.816 177.300 -0.027 0.000 1.150 138 P CA 0.537 63.722 63.100 0.141 0.000 0.837 138 P CB -0.105 31.753 31.700 0.262 0.000 0.786 139 L N 0.169 121.302 121.223 -0.149 0.000 2.056 139 L HA -0.108 4.232 4.340 0.000 0.000 0.207 139 L C 2.248 178.895 176.870 -0.371 0.000 1.078 139 L CA 1.555 56.160 54.840 -0.392 0.000 0.749 139 L CB -1.340 40.219 42.059 -0.832 0.000 0.901 139 L HN -0.114 nan 8.230 nan 0.000 0.433 140 V N -3.178 116.553 119.914 -0.304 0.000 2.407 140 V HA -0.286 3.835 4.120 0.000 0.000 0.248 140 V C 2.464 178.287 176.094 -0.451 0.000 1.055 140 V CA 1.956 64.042 62.300 -0.355 0.000 1.049 140 V CB -1.244 30.396 31.823 -0.304 0.000 0.662 140 V HN 0.524 nan 8.190 nan 0.000 0.455 141 H N 0.904 119.827 119.070 -0.244 0.000 2.395 141 H HA 0.147 4.704 4.556 0.001 0.000 0.299 141 H C 2.544 177.639 175.328 -0.389 0.000 1.070 141 H CA 1.824 57.700 56.048 -0.287 0.000 1.356 141 H CB -0.266 29.465 29.762 -0.052 0.000 1.401 141 H HN 0.586 nan 8.280 nan 0.000 0.524 142 A N 1.009 123.707 122.820 -0.203 0.000 1.902 142 A HA -0.133 4.188 4.320 0.000 0.000 0.217 142 A C 2.459 179.796 177.584 -0.411 0.000 1.181 142 A CA 1.177 53.062 52.037 -0.254 0.000 0.623 142 A CB -0.653 18.211 19.000 -0.226 0.000 0.818 142 A HN 0.242 nan 8.150 nan 0.000 0.443 143 L N -0.067 120.877 121.223 -0.465 0.000 2.109 143 L HA 0.049 4.390 4.340 0.000 0.000 0.207 143 L C 2.489 179.003 176.870 -0.595 0.000 1.086 143 L CA 1.890 56.406 54.840 -0.541 0.000 0.760 143 L CB -1.185 40.593 42.059 -0.468 0.000 0.910 143 L HN 0.340 nan 8.230 nan 0.000 0.437 144 G N -1.137 107.243 108.800 -0.700 0.000 2.459 144 G HA2 -0.319 3.642 3.960 0.000 0.000 0.217 144 G HA3 -0.319 3.642 3.960 0.000 0.000 0.217 144 G C 1.518 175.956 174.900 -0.771 0.000 1.183 144 G CA 0.763 45.304 45.100 -0.931 0.000 0.776 144 G HN 0.405 nan 8.290 nan 0.000 0.552 145 E N 1.093 120.865 120.200 -0.713 0.000 2.077 145 E HA -0.091 4.260 4.350 0.000 0.000 0.193 145 E C 2.829 179.274 176.600 -0.258 0.000 0.989 145 E CA 1.281 57.567 56.400 -0.189 0.000 0.800 145 E CB -0.392 29.271 29.700 -0.062 0.000 0.746 145 E HN 0.290 nan 8.360 nan 0.000 0.452 146 A N 1.174 123.699 122.820 -0.492 0.000 1.873 146 A HA -0.094 4.227 4.320 0.000 0.000 0.215 146 A C 2.448 179.660 177.584 -0.620 0.000 1.186 146 A CA 1.227 52.780 52.037 -0.806 0.000 0.616 146 A CB -0.664 17.397 19.000 -1.566 0.000 0.823 146 A HN 0.298 nan 8.150 nan 0.000 0.442 147 L N -0.666 120.231 121.223 -0.544 0.000 2.291 147 L HA -0.019 4.321 4.340 0.000 0.000 0.214 147 L C 2.710 179.466 176.870 -0.189 0.000 1.120 147 L CA 0.666 55.301 54.840 -0.341 0.000 0.799 147 L CB -0.838 41.005 42.059 -0.361 0.000 0.925 147 L HN 0.480 nan 8.230 nan 0.000 0.446 148 G N -0.145 108.557 108.800 -0.163 0.000 2.421 148 G HA2 0.070 4.030 3.960 0.000 0.000 0.216 148 G HA3 0.070 4.030 3.960 0.000 0.000 0.216 148 G C 1.271 176.150 174.900 -0.036 0.000 1.171 148 G CA 0.989 46.056 45.100 -0.055 0.000 0.775 148 G HN 0.530 nan 8.290 nan 0.000 0.543 149 G N 0.331 109.108 108.800 -0.038 0.000 2.687 149 G HA2 -0.384 3.576 3.960 0.000 0.000 0.303 149 G HA3 -0.384 3.576 3.960 0.000 0.000 0.303 149 G C 1.176 176.090 174.900 0.023 0.000 1.209 149 G CA 0.978 46.083 45.100 0.007 0.000 0.968 149 G HN 0.572 nan 8.290 nan 0.000 0.549 150 K N 1.545 121.959 120.400 0.023 0.000 2.418 150 K HA 0.199 4.519 4.320 0.000 0.000 0.195 150 K C 0.018 176.632 176.600 0.022 0.000 1.035 150 K CA 0.747 57.049 56.287 0.025 0.000 1.003 150 K CB 0.155 32.670 32.500 0.025 0.000 0.793 150 K HN 0.435 nan 8.250 nan 0.000 0.494 151 D N 1.317 121.728 120.400 0.018 0.000 2.217 151 D HA 0.150 4.791 4.640 0.000 0.000 0.248 151 D C -0.329 175.988 176.300 0.027 0.000 1.008 151 D CA -0.333 53.680 54.000 0.022 0.000 0.914 151 D CB 1.296 42.103 40.800 0.012 0.000 1.182 151 D HN -0.129 nan 8.370 nan 0.000 0.451 152 K N 0.759 121.167 120.400 0.013 0.000 2.295 152 K HA 0.161 4.481 4.320 0.000 0.000 0.270 152 K C -0.225 176.359 176.600 -0.026 0.000 1.011 152 K CA -0.350 55.913 56.287 -0.039 0.000 0.953 152 K CB 0.485 32.923 32.500 -0.104 0.000 0.956 152 K HN 0.416 nan 8.250 nan 0.000 0.477 153 Y N -0.912 119.328 120.300 -0.100 0.000 2.419 153 Y HA 0.612 5.162 4.550 0.000 0.000 0.328 153 Y C -0.440 175.345 175.900 -0.192 0.000 1.162 153 Y CA -1.441 56.575 58.100 -0.139 0.000 1.174 153 Y CB 0.900 39.282 38.460 -0.130 0.000 1.228 153 Y HN 0.481 nan 8.280 nan 0.000 0.473 154 A N 1.995 124.712 122.820 -0.172 0.000 2.301 154 A HA 0.658 4.978 4.320 0.000 0.000 0.312 154 A C -0.561 176.986 177.584 -0.060 0.000 1.182 154 A CA -0.630 51.234 52.037 -0.288 0.000 0.826 154 A CB 0.215 18.968 19.000 -0.411 0.000 1.134 154 A HN 0.813 nan 8.150 nan 0.000 0.501 155 T N 2.176 116.680 114.554 -0.084 0.000 2.786 155 T HA 0.474 4.825 4.350 0.000 0.000 0.283 155 T C -0.510 174.181 174.700 -0.016 0.000 0.992 155 T CA -0.280 61.832 62.100 0.019 0.000 0.954 155 T CB 1.052 69.975 68.868 0.093 0.000 0.934 155 T HN 0.395 nan 8.240 nan 0.000 0.440 156 V N 4.992 124.918 119.914 0.019 0.000 2.370 156 V HA 0.463 4.583 4.120 0.000 0.000 0.279 156 V C 0.300 176.442 176.094 0.080 0.000 1.029 156 V CA -0.773 61.559 62.300 0.052 0.000 0.870 156 V CB 1.081 32.960 31.823 0.093 0.000 0.984 156 V HN 0.698 nan 8.190 nan 0.000 0.451 157 R N 4.091 124.586 120.500 -0.009 0.000 2.445 157 R HA 0.666 5.006 4.340 0.000 0.000 0.308 157 R C -1.410 174.917 176.300 0.045 0.000 0.961 157 R CA -0.480 55.513 56.100 -0.178 0.000 0.862 157 R CB 1.958 31.793 30.300 -0.774 0.000 1.144 157 R HN 0.606 nan 8.270 nan 0.000 0.447 158 F N 0.550 120.506 119.950 0.011 0.000 2.604 158 F HA 0.387 4.914 4.527 0.001 0.000 0.316 158 F C 0.300 176.156 175.800 0.093 0.000 1.136 158 F CA -0.323 57.658 58.000 -0.031 0.000 0.989 158 F CB 2.002 40.680 39.000 -0.536 0.000 1.258 158 F HN 0.709 nan 8.300 nan 0.000 0.451 159 G N 3.542 111.917 108.800 -0.708 0.000 2.272 159 G HA2 -0.153 3.808 3.960 0.000 0.000 0.280 159 G HA3 -0.153 3.808 3.960 0.000 0.000 0.280 159 G C -0.556 174.125 174.900 -0.365 0.000 1.067 159 G CA 0.241 44.866 45.100 -0.791 0.000 0.902 159 G HN 0.591 nan 8.290 nan 0.000 0.500 160 E N -0.487 119.527 120.200 -0.310 0.000 2.277 160 E HA 0.437 4.787 4.350 0.000 0.000 0.266 160 E C -2.378 173.963 176.600 -0.431 0.000 0.901 160 E CA -2.051 54.066 56.400 -0.472 0.000 0.782 160 E CB 2.164 31.357 29.700 -0.846 0.000 1.228 160 E HN 0.063 nan 8.360 nan 0.000 0.424 161 P HA 0.257 nan 4.420 nan 0.000 0.218 161 P C -0.559 176.624 177.300 -0.195 0.000 1.793 161 P CA 0.188 63.169 63.100 -0.198 0.000 0.941 161 P CB -0.100 31.518 31.700 -0.137 0.000 1.919 162 L N -0.435 120.635 121.223 -0.255 0.000 2.327 162 L HA 0.461 4.801 4.340 0.000 0.000 0.258 162 L C 0.644 177.540 176.870 0.043 0.000 1.024 162 L CA -1.179 53.572 54.840 -0.149 0.000 0.825 162 L CB 1.954 43.852 42.059 -0.269 0.000 1.386 162 L HN -0.072 nan 8.230 nan 0.000 0.417 163 S N -0.314 115.440 115.700 0.090 0.000 2.562 163 S HA 0.376 4.846 4.470 0.000 0.000 0.281 163 S C 1.067 175.777 174.600 0.184 0.000 1.333 163 S CA 0.192 58.457 58.200 0.108 0.000 1.052 163 S CB 0.976 64.214 63.200 0.062 0.000 0.884 163 S HN 1.192 nan 8.310 nan 0.000 0.506 164 G N 1.182 110.056 108.800 0.124 0.000 2.175 164 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 164 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 164 G C -0.125 174.830 174.900 0.091 0.000 0.979 164 G CA 0.523 45.675 45.100 0.086 0.000 0.663 164 G HN 0.853 nan 8.290 nan 0.000 0.533 165 Y N 1.002 121.307 120.300 0.009 0.000 2.531 165 Y HA 0.315 4.865 4.550 0.000 0.000 0.347 165 Y C 1.055 176.966 175.900 0.019 0.000 1.024 165 Y CA -0.245 57.860 58.100 0.009 0.000 1.306 165 Y CB 0.454 38.895 38.460 -0.033 0.000 1.149 165 Y HN 0.309 nan 8.280 nan 0.000 0.527 166 N N 1.527 120.304 118.700 0.129 0.000 2.356 166 N HA -0.087 4.653 4.740 0.000 0.000 0.252 166 N C 0.674 176.295 175.510 0.186 0.000 1.241 166 N CA 0.946 54.101 53.050 0.176 0.000 0.861 166 N CB 0.696 39.315 38.487 0.219 0.000 1.075 166 N HN 0.701 nan 8.380 nan 0.000 0.461 167 T N -1.541 113.105 114.554 0.153 0.000 3.043 167 T HA 0.131 4.481 4.350 0.000 0.000 0.272 167 T C -0.078 174.805 174.700 0.305 0.000 0.990 167 T CA -0.508 61.620 62.100 0.047 0.000 0.897 167 T CB -0.071 68.779 68.868 -0.029 0.000 1.111 167 T HN 0.416 nan 8.240 nan 0.000 0.529 168 D N 0.912 121.537 120.400 0.375 0.000 2.313 168 D HA 0.224 4.864 4.640 0.000 0.000 0.239 168 D C 0.496 177.055 176.300 0.432 0.000 1.142 168 D CA -0.938 53.278 54.000 0.360 0.000 0.847 168 D CB 0.860 41.794 40.800 0.223 0.000 1.082 168 D HN 0.076 nan 8.370 nan 0.000 0.480 169 F N 4.861 124.993 119.950 0.303 0.000 2.154 169 F HA -0.255 4.272 4.527 0.000 0.000 0.301 169 F C 1.555 177.423 175.800 0.112 0.000 1.087 169 F CA 1.459 59.549 58.000 0.149 0.000 1.274 169 F CB 0.094 39.193 39.000 0.164 0.000 1.009 169 F HN 0.360 nan 8.300 nan 0.000 0.485 170 N N 0.102 118.904 118.700 0.169 0.000 2.244 170 N HA -0.124 4.616 4.740 0.000 0.000 0.183 170 N C 1.982 177.478 175.510 -0.023 0.000 1.016 170 N CA 1.505 54.591 53.050 0.061 0.000 0.866 170 N CB -0.615 37.967 38.487 0.158 0.000 0.980 170 N HN 0.247 nan 8.380 nan 0.000 0.430 171 V N 0.805 120.739 119.914 0.033 0.000 2.427 171 V HA -0.161 3.960 4.120 0.000 0.000 0.248 171 V C 1.956 178.032 176.094 -0.031 0.000 1.051 171 V CA 0.997 63.314 62.300 0.029 0.000 1.048 171 V CB -0.686 31.192 31.823 0.091 0.000 0.666 171 V HN 0.154 nan 8.190 nan 0.000 0.456 172 F N 0.872 120.641 119.950 -0.301 0.000 2.126 172 F HA -0.179 4.348 4.527 0.001 0.000 0.299 172 F C 2.243 177.746 175.800 -0.495 0.000 1.096 172 F CA 1.634 59.332 58.000 -0.503 0.000 1.255 172 F CB -0.553 37.791 39.000 -1.095 0.000 0.997 172 F HN -0.035 nan 8.300 nan 0.000 0.479 173 V N 0.489 119.963 119.914 -0.733 0.000 2.358 173 V HA -0.272 3.848 4.120 0.000 0.000 0.246 173 V C 2.415 178.275 176.094 -0.391 0.000 1.047 173 V CA 2.282 64.186 62.300 -0.659 0.000 1.035 173 V CB -0.644 30.885 31.823 -0.490 0.000 0.658 173 V HN 0.412 nan 8.190 nan 0.000 0.452 174 D N -0.178 120.099 120.400 -0.204 0.000 2.104 174 D HA -0.210 4.431 4.640 0.000 0.000 0.194 174 D C 1.714 177.881 176.300 -0.221 0.000 0.994 174 D CA 1.596 55.544 54.000 -0.087 0.000 0.830 174 D CB 0.022 40.845 40.800 0.038 0.000 0.959 174 D HN 0.421 nan 8.370 nan 0.000 0.452 175 D N 0.393 120.668 120.400 -0.207 0.000 2.123 175 D HA -0.152 4.489 4.640 0.000 0.000 0.196 175 D C 2.040 178.183 176.300 -0.262 0.000 0.992 175 D CA 0.431 54.322 54.000 -0.181 0.000 0.833 175 D CB -0.314 40.428 40.800 -0.097 0.000 0.954 175 D HN 0.299 nan 8.370 nan 0.000 0.455 176 I N 0.868 121.190 120.570 -0.413 0.000 2.286 176 I HA -0.092 4.078 4.170 0.000 0.000 0.245 176 I C 2.060 177.962 176.117 -0.358 0.000 1.104 176 I CA 0.795 61.852 61.300 -0.405 0.000 1.397 176 I CB -0.620 37.022 38.000 -0.597 0.000 1.072 176 I HN -0.080 nan 8.210 nan 0.000 0.417 177 A N 0.741 123.271 122.820 -0.483 0.000 1.865 177 A HA -0.301 4.019 4.320 0.000 0.000 0.217 177 A C 2.610 179.884 177.584 -0.517 0.000 1.191 177 A CA 2.225 53.885 52.037 -0.629 0.000 0.623 177 A CB -0.861 17.450 19.000 -1.149 0.000 0.826 177 A HN 0.501 nan 8.150 nan 0.000 0.444 178 R N -0.428 119.795 120.500 -0.463 0.000 2.081 178 R HA -0.098 4.243 4.340 0.000 0.000 0.235 178 R C 2.262 178.521 176.300 -0.069 0.000 1.131 178 R CA 1.565 57.519 56.100 -0.243 0.000 0.960 178 R CB -0.448 29.759 30.300 -0.155 0.000 0.856 178 R HN 0.439 nan 8.270 nan 0.000 0.436 179 A N 0.939 123.726 122.820 -0.055 0.000 1.877 179 A HA -0.166 4.154 4.320 0.000 0.000 0.216 179 A C 2.234 179.887 177.584 0.114 0.000 1.186 179 A CA 1.695 53.775 52.037 0.071 0.000 0.620 179 A CB -0.454 18.535 19.000 -0.018 0.000 0.822 179 A HN 0.387 nan 8.150 nan 0.000 0.443 180 M N -0.758 118.865 119.600 0.038 0.000 2.229 180 M HA -0.018 4.462 4.480 0.000 0.000 0.264 180 M C 1.951 178.397 176.300 0.244 0.000 1.063 180 M CA 1.011 56.402 55.300 0.152 0.000 1.114 180 M CB -0.400 32.270 32.600 0.117 0.000 1.387 180 M HN 0.344 nan 8.290 nan 0.000 0.420 181 L N -0.470 120.828 121.223 0.125 0.000 2.201 181 L HA -0.182 4.158 4.340 0.000 0.000 0.212 181 L C 2.012 178.910 176.870 0.046 0.000 1.105 181 L CA 1.194 56.108 54.840 0.124 0.000 0.775 181 L CB -0.245 41.824 42.059 0.016 0.000 0.913 181 L HN 0.407 nan 8.230 nan 0.000 0.440 182 Q N -2.315 117.497 119.800 0.021 0.000 2.211 182 Q HA 0.218 4.558 4.340 0.000 0.000 0.242 182 Q C -0.380 175.369 176.000 -0.419 0.000 0.825 182 Q CA 0.039 55.721 55.803 -0.201 0.000 0.951 182 Q CB 1.212 29.777 28.738 -0.289 0.000 1.130 182 Q HN 0.448 nan 8.270 nan 0.000 0.496 183 H N -0.747 118.455 119.070 0.221 0.000 2.894 183 H HA 0.256 4.813 4.556 0.000 0.000 0.367 183 H C -0.039 175.193 175.328 -0.160 0.000 1.144 183 H CA -0.436 55.660 56.048 0.079 0.000 1.180 183 H CB 1.949 31.709 29.762 -0.004 0.000 1.758 183 H HN -0.047 nan 8.280 nan 0.000 0.541 184 R N 1.400 121.517 120.500 -0.639 0.000 2.115 184 R HA 0.064 4.405 4.340 0.000 0.000 0.226 184 R C -0.221 175.872 176.300 -0.346 0.000 1.100 184 R CA 0.775 56.250 56.100 -1.041 0.000 0.980 184 R CB 0.419 29.956 30.300 -1.273 0.000 0.875 184 R HN 0.239 nan 8.270 nan 0.000 0.445 185 V N 1.998 121.809 119.914 -0.171 0.000 2.444 185 V HA 0.396 4.516 4.120 0.000 0.000 0.294 185 V C -0.633 175.454 176.094 -0.013 0.000 1.022 185 V CA -0.646 61.601 62.300 -0.088 0.000 0.850 185 V CB 1.731 33.501 31.823 -0.088 0.000 0.992 185 V HN 0.088 nan 8.190 nan 0.000 0.426 186 I N 4.699 125.255 120.570 -0.024 0.000 2.533 186 I HA 0.568 4.738 4.170 0.000 0.000 0.290 186 I C -0.690 175.409 176.117 -0.030 0.000 1.056 186 I CA -0.848 60.451 61.300 -0.003 0.000 1.057 186 I CB 2.442 40.441 38.000 -0.001 0.000 1.240 186 I HN 0.266 nan 8.210 nan 0.000 0.423 187 V N 6.749 126.659 119.914 -0.008 0.000 2.459 187 V HA 0.497 4.617 4.120 0.000 0.000 0.295 187 V C -0.152 175.933 176.094 -0.015 0.000 1.029 187 V CA -0.489 61.767 62.300 -0.075 0.000 0.874 187 V CB 2.026 33.740 31.823 -0.181 0.000 0.985 187 V HN 0.454 nan 8.190 nan 0.000 0.438 188 I N 3.947 124.522 120.570 0.007 0.000 2.362 188 I HA 0.433 4.603 4.170 0.000 0.000 0.289 188 I C -0.898 175.271 176.117 0.088 0.000 0.994 188 I CA -0.265 61.097 61.300 0.103 0.000 1.158 188 I CB 1.727 39.841 38.000 0.190 0.000 1.315 188 I HN 0.496 nan 8.210 nan 0.000 0.451 189 D N 5.504 125.981 120.400 0.129 0.000 2.454 189 D HA 0.429 5.069 4.640 0.000 0.000 0.247 189 D C -0.729 175.730 176.300 0.266 0.000 1.129 189 D CA 0.008 54.111 54.000 0.173 0.000 0.877 189 D CB 1.346 42.279 40.800 0.221 0.000 1.082 189 D HN 0.582 nan 8.370 nan 0.000 0.537 190 S N 2.104 117.918 115.700 0.190 0.000 2.732 190 S HA 0.459 4.929 4.470 0.000 0.000 0.293 190 S C 0.615 175.290 174.600 0.126 0.000 1.159 190 S CA -0.790 57.484 58.200 0.125 0.000 0.847 190 S CB 0.942 64.189 63.200 0.077 0.000 1.169 190 S HN 0.269 nan 8.310 nan 0.000 0.501 191 L N 1.057 122.351 121.223 0.120 0.000 2.591 191 L HA 0.283 4.624 4.340 0.000 0.000 0.228 191 L C 2.404 179.347 176.870 0.121 0.000 1.133 191 L CA 0.104 55.031 54.840 0.145 0.000 0.880 191 L CB -0.405 41.738 42.059 0.140 0.000 1.033 191 L HN 0.866 nan 8.230 nan 0.000 0.450 192 K N 1.060 121.502 120.400 0.069 0.000 2.034 192 K HA -0.253 4.068 4.320 0.000 0.000 0.214 192 K C 1.477 178.103 176.600 0.043 0.000 1.051 192 K CA 2.176 58.482 56.287 0.032 0.000 0.931 192 K CB 0.060 32.547 32.500 -0.021 0.000 0.715 192 K HN 0.266 nan 8.250 nan 0.000 0.446 193 N N -0.146 118.573 118.700 0.032 0.000 2.463 193 N HA -0.022 4.718 4.740 0.000 0.000 0.181 193 N C 1.390 177.059 175.510 0.264 0.000 1.078 193 N CA 0.424 53.510 53.050 0.060 0.000 0.902 193 N CB 0.378 38.745 38.487 -0.200 0.000 0.970 193 N HN 0.040 nan 8.380 nan 0.000 0.451 194 V N 0.982 121.090 119.914 0.324 0.000 2.302 194 V HA -0.012 4.109 4.120 0.000 0.000 0.243 194 V C 1.495 177.694 176.094 0.174 0.000 1.036 194 V CA 0.686 63.173 62.300 0.312 0.000 1.020 194 V CB -0.029 32.004 31.823 0.349 0.000 0.657 194 V HN 0.138 nan 8.190 nan 0.000 0.453 208 S N 1.937 117.581 115.700 -0.094 0.000 2.626 208 S HA 0.323 4.794 4.470 0.000 0.000 0.257 208 S C 0.802 175.359 174.600 -0.072 0.000 1.288 208 S CA -0.286 57.841 58.200 -0.121 0.000 0.980 208 S CB 0.916 63.972 63.200 -0.240 0.000 0.975 208 S HN 0.366 nan 8.310 nan 0.000 0.577 209 R N 0.229 120.695 120.500 -0.057 0.000 2.073 209 R HA 0.029 4.369 4.340 0.000 0.000 0.229 209 R C 2.638 178.983 176.300 0.075 0.000 1.120 209 R CA 1.135 57.243 56.100 0.012 0.000 0.967 209 R CB -1.214 29.082 30.300 -0.005 0.000 0.862 209 R HN 0.848 nan 8.270 nan 0.000 0.436 210 G N 0.963 109.759 108.800 -0.007 0.000 2.469 210 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 210 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 210 G C 1.544 176.456 174.900 0.021 0.000 1.150 210 G CA 0.972 46.115 45.100 0.072 0.000 0.763 210 G HN 0.422 nan 8.290 nan 0.000 0.561 211 A N 0.145 122.740 122.820 -0.375 0.000 1.930 211 A HA 0.109 4.429 4.320 0.000 0.000 0.217 211 A C 2.187 179.832 177.584 0.102 0.000 1.175 211 A CA 1.518 53.444 52.037 -0.186 0.000 0.627 211 A CB -0.496 18.341 19.000 -0.270 0.000 0.815 211 A HN 0.437 nan 8.150 nan 0.000 0.443 212 F N 0.974 120.909 119.950 -0.025 0.000 2.234 212 F HA -0.131 4.396 4.527 0.000 0.000 0.299 212 F C 1.655 177.484 175.800 0.047 0.000 1.087 212 F CA 1.778 59.789 58.000 0.017 0.000 1.340 212 F CB -0.034 38.965 39.000 -0.002 0.000 1.031 212 F HN 0.205 nan 8.300 nan 0.000 0.500 213 D N 0.520 121.047 120.400 0.212 0.000 2.117 213 D HA -0.177 4.463 4.640 0.000 0.000 0.197 213 D C 2.193 178.515 176.300 0.037 0.000 0.987 213 D CA 1.247 55.322 54.000 0.126 0.000 0.829 213 D CB -0.539 40.365 40.800 0.174 0.000 0.961 213 D HN 0.313 nan 8.370 nan 0.000 0.460 214 L N 0.210 121.497 121.223 0.106 0.000 2.027 214 L HA -0.133 4.207 4.340 0.000 0.000 0.206 214 L C 2.018 178.895 176.870 0.013 0.000 1.074 214 L CA 1.182 56.071 54.840 0.082 0.000 0.745 214 L CB -0.491 41.695 42.059 0.212 0.000 0.898 214 L HN -0.033 nan 8.230 nan 0.000 0.433 215 L N -0.425 120.793 121.223 -0.009 0.000 2.013 215 L HA -0.225 4.115 4.340 0.000 0.000 0.212 215 L C 2.835 179.634 176.870 -0.118 0.000 1.073 215 L CA 2.174 56.979 54.840 -0.058 0.000 0.753 215 L CB -1.483 40.517 42.059 -0.097 0.000 0.890 215 L HN 0.603 nan 8.230 nan 0.000 0.432 216 S N -2.188 113.381 115.700 -0.219 0.000 2.481 216 S HA -0.075 4.395 4.470 0.000 0.000 0.231 216 S C 1.354 175.909 174.600 -0.076 0.000 0.996 216 S CA 0.979 59.063 58.200 -0.194 0.000 0.942 216 S CB -0.162 62.850 63.200 -0.314 0.000 0.768 216 S HN 0.423 nan 8.310 nan 0.000 0.520 217 D N 0.917 121.288 120.400 -0.048 0.000 2.379 217 D HA 0.270 4.910 4.640 0.000 0.000 0.218 217 D C 1.664 177.961 176.300 -0.005 0.000 1.006 217 D CA 0.224 54.215 54.000 -0.015 0.000 0.893 217 D CB -0.247 40.543 40.800 -0.018 0.000 1.019 217 D HN 0.439 nan 8.370 nan 0.000 0.503 218 I N 0.993 121.554 120.570 -0.015 0.000 2.252 218 I HA -0.089 4.081 4.170 0.000 0.000 0.245 218 I C 2.082 178.217 176.117 0.031 0.000 1.102 218 I CA 1.391 62.684 61.300 -0.012 0.000 1.385 218 I CB -0.099 37.884 38.000 -0.027 0.000 1.064 218 I HN -0.004 nan 8.210 nan 0.000 0.414 219 G N 0.362 109.182 108.800 0.033 0.000 2.491 219 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 219 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 219 G C 1.752 176.702 174.900 0.084 0.000 1.180 219 G CA 0.873 46.004 45.100 0.051 0.000 0.774 219 G HN 0.574 nan 8.290 nan 0.000 0.562 220 A N 0.466 123.336 122.820 0.084 0.000 1.883 220 A HA -0.048 4.272 4.320 0.000 0.000 0.217 220 A C 2.511 180.224 177.584 0.216 0.000 1.186 220 A CA 2.099 54.212 52.037 0.126 0.000 0.624 220 A CB -0.408 18.657 19.000 0.108 0.000 0.822 220 A HN 0.403 nan 8.150 nan 0.000 0.444 221 M N -0.647 119.075 119.600 0.203 0.000 2.086 221 M HA -0.154 4.327 4.480 0.000 0.000 0.261 221 M C 2.560 179.162 176.300 0.502 0.000 1.067 221 M CA 1.573 57.083 55.300 0.350 0.000 1.116 221 M CB -0.421 32.189 32.600 0.016 0.000 1.348 221 M HN 0.485 nan 8.290 nan 0.000 0.407 222 A N 0.295 123.282 122.820 0.279 0.000 1.877 222 A HA -0.082 4.239 4.320 0.000 0.000 0.216 222 A C 2.365 180.102 177.584 0.255 0.000 1.186 222 A CA 1.998 54.187 52.037 0.253 0.000 0.620 222 A CB -1.121 17.968 19.000 0.148 0.000 0.822 222 A HN 0.503 nan 8.150 nan 0.000 0.443 223 A N -0.554 122.388 122.820 0.203 0.000 1.940 223 A HA -0.094 4.226 4.320 0.000 0.000 0.219 223 A C 2.434 180.152 177.584 0.223 0.000 1.176 223 A CA 2.154 54.293 52.037 0.170 0.000 0.631 223 A CB -0.899 18.163 19.000 0.102 0.000 0.814 223 A HN 0.463 nan 8.150 nan 0.000 0.446 224 S N -0.794 115.062 115.700 0.259 0.000 2.368 224 S HA -0.166 4.305 4.470 0.000 0.000 0.225 224 S C 2.108 176.838 174.600 0.215 0.000 1.030 224 S CA 1.678 60.027 58.200 0.250 0.000 0.999 224 S CB -0.289 63.047 63.200 0.226 0.000 0.844 224 S HN 0.626 nan 8.310 nan 0.000 0.459 225 R N 0.988 121.574 120.500 0.144 0.000 2.115 225 R HA 0.063 4.403 4.340 0.000 0.000 0.226 225 R C 1.393 177.856 176.300 0.273 0.000 1.100 225 R CA 1.347 57.465 56.100 0.029 0.000 0.980 225 R CB -0.698 29.731 30.300 0.215 0.000 0.875 225 R HN 0.429 nan 8.270 nan 0.000 0.445 226 G N -0.864 108.209 108.800 0.455 0.000 2.132 226 G HA2 -0.275 3.686 3.960 0.000 0.000 0.234 226 G HA3 -0.275 3.686 3.960 0.000 0.000 0.234 226 G C 0.292 175.418 174.900 0.376 0.000 0.989 226 G CA 0.282 45.694 45.100 0.521 0.000 0.676 226 G HN 0.630 nan 8.290 nan 0.000 0.522 227 C N -0.971 118.518 119.300 0.316 0.000 2.335 227 C HA 0.906 5.366 4.460 0.000 0.000 0.363 227 C C 0.814 175.862 174.990 0.098 0.000 1.198 227 C CA -0.924 58.174 59.018 0.134 0.000 2.279 227 C CB 1.773 29.617 27.740 0.173 0.000 2.334 227 C HN 0.989 nan 8.230 nan 0.000 0.559 228 V N 2.202 122.130 119.914 0.022 0.000 2.555 228 V HA 0.694 4.814 4.120 0.000 0.000 0.302 228 V C -0.610 175.482 176.094 -0.003 0.000 1.038 228 V CA -0.261 62.051 62.300 0.020 0.000 0.887 228 V CB 1.873 33.694 31.823 -0.002 0.000 0.991 228 V HN 0.915 nan 8.190 nan 0.000 0.434 229 V N 8.160 128.079 119.914 0.007 0.000 2.378 229 V HA 0.508 4.628 4.120 0.000 0.000 0.288 229 V C -0.191 175.889 176.094 -0.024 0.000 1.016 229 V CA -0.354 61.942 62.300 -0.007 0.000 0.840 229 V CB 1.431 33.259 31.823 0.009 0.000 0.994 229 V HN 0.714 nan 8.190 nan 0.000 0.431 230 I N 4.707 125.242 120.570 -0.059 0.000 2.330 230 I HA 0.712 4.883 4.170 0.000 0.000 0.286 230 I C 0.342 176.414 176.117 -0.076 0.000 1.025 230 I CA -0.193 61.052 61.300 -0.093 0.000 1.197 230 I CB 1.428 39.322 38.000 -0.177 0.000 1.358 230 I HN 0.655 nan 8.210 nan 0.000 0.467 231 A N 4.705 127.502 122.820 -0.038 0.000 2.343 231 A HA 0.738 5.058 4.320 0.000 0.000 0.316 231 A C -0.052 177.532 177.584 -0.001 0.000 1.104 231 A CA -0.568 51.472 52.037 0.004 0.000 0.768 231 A CB 1.277 20.309 19.000 0.054 0.000 1.213 231 A HN 0.664 nan 8.150 nan 0.000 0.456 232 S N 1.412 117.117 115.700 0.008 0.000 2.586 232 S HA 0.691 5.162 4.470 0.000 0.000 0.274 232 S C -0.634 173.997 174.600 0.051 0.000 1.281 232 S CA -0.449 57.764 58.200 0.021 0.000 1.035 232 S CB 1.194 64.407 63.200 0.021 0.000 0.962 232 S HN 1.502 nan 8.310 nan 0.000 0.512 233 L N 2.771 124.028 121.223 0.056 0.000 2.504 233 L HA 0.511 4.851 4.340 0.000 0.000 0.265 233 L C -1.332 175.575 176.870 0.062 0.000 0.975 233 L CA -0.408 54.468 54.840 0.060 0.000 0.864 233 L CB 1.493 43.587 42.059 0.059 0.000 1.212 233 L HN 0.767 nan 8.230 nan 0.000 0.416 234 N N 6.343 125.075 118.700 0.054 0.000 2.430 234 N HA 0.374 5.114 4.740 0.000 0.000 0.265 234 N C -1.897 173.636 175.510 0.040 0.000 1.100 234 N CA -1.213 51.866 53.050 0.049 0.000 0.961 234 N CB 1.592 40.102 38.487 0.038 0.000 1.075 234 N HN 0.470 nan 8.380 nan 0.000 0.478 235 P HA 0.027 nan 4.420 nan 0.000 0.253 235 P C 0.520 177.834 177.300 0.023 0.000 1.260 235 P CA 0.475 63.594 63.100 0.032 0.000 0.800 235 P CB -0.107 31.612 31.700 0.031 0.000 1.162 236 T N -4.303 110.264 114.554 0.020 0.000 3.215 236 T HA 0.057 4.407 4.350 0.000 0.000 0.254 236 T C 1.483 176.189 174.700 0.009 0.000 1.149 236 T CA 0.219 62.327 62.100 0.013 0.000 1.042 236 T CB -0.886 67.988 68.868 0.011 0.000 0.966 236 T HN -0.060 nan 8.240 nan 0.000 0.534 237 S N 2.082 117.789 115.700 0.012 0.000 2.603 237 S HA 0.026 4.496 4.470 0.000 0.000 0.229 237 S C 0.764 175.369 174.600 0.009 0.000 0.972 237 S CA 0.017 58.223 58.200 0.009 0.000 0.935 237 S CB -0.718 62.489 63.200 0.012 0.000 0.769 237 S HN 0.716 nan 8.310 nan 0.000 0.536 238 N N 2.339 121.045 118.700 0.010 0.000 2.696 238 N HA -0.186 4.554 4.740 0.000 0.000 0.254 238 N C -0.711 174.803 175.510 0.007 0.000 0.988 238 N CA 0.943 53.998 53.050 0.008 0.000 0.775 238 N CB -0.787 37.703 38.487 0.005 0.000 0.933 238 N HN 0.562 nan 8.380 nan 0.000 0.539 239 D N 0.312 120.718 120.400 0.010 0.000 2.350 239 D HA 0.084 4.725 4.640 0.000 0.000 0.245 239 D C -0.567 175.740 176.300 0.012 0.000 1.036 239 D CA -0.684 53.322 54.000 0.009 0.000 0.848 239 D CB 0.934 41.739 40.800 0.009 0.000 1.307 239 D HN 0.145 nan 8.370 nan 0.000 0.469 240 D N 3.277 123.683 120.400 0.010 0.000 2.885 240 D HA 0.050 4.690 4.640 0.000 0.000 0.234 240 D C 0.483 176.792 176.300 0.014 0.000 1.129 240 D CA 0.092 54.099 54.000 0.012 0.000 0.991 240 D CB 0.701 41.506 40.800 0.009 0.000 1.137 240 D HN 0.459 nan 8.370 nan 0.000 0.459 241 K N -0.412 119.998 120.400 0.018 0.000 3.179 241 K HA 0.012 4.332 4.320 0.000 0.000 0.217 241 K C 1.426 178.043 176.600 0.029 0.000 2.086 241 K CA -0.446 55.855 56.287 0.022 0.000 1.488 241 K CB 0.132 32.643 32.500 0.019 0.000 2.388 241 K HN -0.077 nan 8.250 nan 0.000 0.586 242 I N 2.321 122.907 120.570 0.027 0.000 2.286 242 I HA -0.179 3.992 4.170 0.000 0.000 0.248 242 I C 2.350 178.487 176.117 0.032 0.000 1.115 242 I CA 1.139 62.458 61.300 0.032 0.000 1.392 242 I CB -0.510 37.506 38.000 0.026 0.000 1.065 242 I HN 0.097 nan 8.210 nan 0.000 0.418 243 V N 0.750 120.679 119.914 0.026 0.000 2.759 243 V HA -0.174 3.946 4.120 0.000 0.000 0.256 243 V C 2.199 178.308 176.094 0.026 0.000 1.080 243 V CA 1.598 63.913 62.300 0.024 0.000 1.101 243 V CB -0.312 31.522 31.823 0.018 0.000 0.698 243 V HN 0.346 nan 8.190 nan 0.000 0.477 244 E N -0.850 119.368 120.200 0.029 0.000 2.415 244 E HA 0.055 4.406 4.350 0.000 0.000 0.197 244 E C 1.760 178.384 176.600 0.039 0.000 1.007 244 E CA 0.213 56.632 56.400 0.031 0.000 0.890 244 E CB 0.280 29.997 29.700 0.029 0.000 0.891 244 E HN 0.509 nan 8.360 nan 0.000 0.496 245 L N 0.527 121.777 121.223 0.045 0.000 2.156 245 L HA -0.087 4.253 4.340 0.000 0.000 0.208 245 L C 2.060 178.957 176.870 0.045 0.000 1.095 245 L CA 1.000 55.872 54.840 0.055 0.000 0.770 245 L CB -0.170 41.929 42.059 0.067 0.000 0.914 245 L HN -0.119 nan 8.230 nan 0.000 0.439 246 V N -0.528 119.410 119.914 0.040 0.000 2.270 246 V HA -0.271 3.850 4.120 0.000 0.000 0.245 246 V C 2.489 178.602 176.094 0.032 0.000 1.043 246 V CA 1.880 64.202 62.300 0.038 0.000 1.014 246 V CB -0.559 31.285 31.823 0.036 0.000 0.645 246 V HN 0.398 nan 8.190 nan 0.000 0.447 247 K N -0.307 120.111 120.400 0.029 0.000 2.147 247 K HA -0.230 4.090 4.320 0.000 0.000 0.205 247 K C 2.154 178.767 176.600 0.022 0.000 1.049 247 K CA 1.579 57.880 56.287 0.024 0.000 0.936 247 K CB -0.099 32.414 32.500 0.021 0.000 0.722 247 K HN 0.417 nan 8.250 nan 0.000 0.446 248 E N 1.188 121.403 120.200 0.025 0.000 2.006 248 E HA -0.153 4.198 4.350 0.000 0.000 0.192 248 E C 1.816 178.423 176.600 0.013 0.000 0.993 248 E CA 1.649 58.062 56.400 0.021 0.000 0.808 248 E CB -0.344 29.374 29.700 0.030 0.000 0.764 248 E HN 0.207 nan 8.360 nan 0.000 0.449 249 A N 0.062 122.890 122.820 0.014 0.000 1.923 249 A HA -0.332 3.988 4.320 0.000 0.000 0.222 249 A C 2.467 180.058 177.584 0.013 0.000 1.258 249 A CA 2.925 54.968 52.037 0.010 0.000 0.670 249 A CB -1.154 17.861 19.000 0.025 0.000 0.834 249 A HN 0.369 nan 8.150 nan 0.000 0.470 250 S N -1.120 114.591 115.700 0.018 0.000 2.362 250 S HA -0.049 4.422 4.470 0.000 0.000 0.221 250 S C 2.045 176.652 174.600 0.011 0.000 1.032 250 S CA 1.033 59.244 58.200 0.018 0.000 0.973 250 S CB -0.286 62.928 63.200 0.025 0.000 0.849 250 S HN 0.615 nan 8.310 nan 0.000 0.465 251 R N 1.354 121.861 120.500 0.011 0.000 2.082 251 R HA -0.007 4.333 4.340 0.000 0.000 0.234 251 R C 2.399 178.701 176.300 0.003 0.000 1.136 251 R CA 1.615 57.719 56.100 0.006 0.000 0.935 251 R CB -0.387 29.919 30.300 0.009 0.000 0.842 251 R HN 0.421 nan 8.270 nan 0.000 0.430 252 A N 0.178 123.000 122.820 0.003 0.000 2.014 252 A HA 0.057 4.378 4.320 0.000 0.000 0.210 252 A C 1.212 178.793 177.584 -0.005 0.000 1.188 252 A CA 0.425 52.462 52.037 0.001 0.000 0.731 252 A CB 0.225 19.227 19.000 0.003 0.000 0.858 252 A HN 0.176 nan 8.150 nan 0.000 0.464 253 N N 0.349 119.044 118.700 -0.008 0.000 2.270 253 N HA 0.084 4.824 4.740 0.000 0.000 0.198 253 N C 0.027 175.536 175.510 -0.002 0.000 1.117 253 N CA 0.689 53.731 53.050 -0.013 0.000 0.845 253 N CB 0.474 38.944 38.487 -0.028 0.000 0.980 253 N HN 0.469 nan 8.380 nan 0.000 0.486 254 S N -1.946 113.755 115.700 0.001 0.000 2.532 254 S HA 0.427 4.897 4.470 0.000 0.000 0.301 254 S C 0.909 175.509 174.600 -0.000 0.000 1.083 254 S CA -0.596 57.607 58.200 0.005 0.000 1.025 254 S CB 2.008 65.212 63.200 0.007 0.000 1.056 254 S HN -0.001 nan 8.310 nan 0.000 0.494 255 T N 1.932 116.489 114.554 0.004 0.000 2.937 255 T HA 0.202 4.552 4.350 0.000 0.000 0.260 255 T C 0.402 175.089 174.700 -0.020 0.000 1.051 255 T CA 0.611 62.707 62.100 -0.007 0.000 1.141 255 T CB -0.155 68.719 68.868 0.010 0.000 0.879 255 T HN 0.641 nan 8.240 nan 0.000 0.459 256 S N -0.021 115.677 115.700 -0.004 0.000 2.569 256 S HA 0.695 5.165 4.470 0.000 0.000 0.280 256 S C -1.375 173.224 174.600 -0.001 0.000 1.111 256 S CA -0.786 57.410 58.200 -0.006 0.000 0.887 256 S CB 2.242 65.457 63.200 0.025 0.000 1.095 256 S HN 0.209 nan 8.310 nan 0.000 0.476 257 L N 2.323 123.542 121.223 -0.007 0.000 2.362 257 L HA 0.689 5.029 4.340 0.000 0.000 0.275 257 L C -1.566 175.308 176.870 0.007 0.000 0.998 257 L CA -0.738 54.104 54.840 0.004 0.000 0.820 257 L CB 1.662 43.723 42.059 0.003 0.000 1.270 257 L HN 0.454 nan 8.230 nan 0.000 0.415 258 V N 5.335 125.265 119.914 0.027 0.000 2.376 258 V HA 0.431 4.551 4.120 0.000 0.000 0.287 258 V C -0.489 175.728 176.094 0.205 0.000 1.015 258 V CA -0.526 61.811 62.300 0.061 0.000 0.834 258 V CB 1.762 33.558 31.823 -0.045 0.000 1.001 258 V HN 0.490 nan 8.190 nan 0.000 0.428 259 I N 4.897 125.625 120.570 0.263 0.000 2.465 259 I HA 0.630 4.800 4.170 0.000 0.000 0.291 259 I C 0.573 176.819 176.117 0.216 0.000 1.014 259 I CA -0.011 61.434 61.300 0.241 0.000 1.093 259 I CB 2.308 40.361 38.000 0.089 0.000 1.267 259 I HN 0.725 nan 8.210 nan 0.000 0.431 260 S N 4.379 120.055 115.700 -0.039 0.000 2.579 260 S HA 0.527 4.997 4.470 0.000 0.000 0.275 260 S C 0.330 174.725 174.600 -0.342 0.000 1.345 260 S CA -0.013 57.786 58.200 -0.669 0.000 1.031 260 S CB 0.448 63.089 63.200 -0.932 0.000 0.892 260 S HN 0.836 nan 8.310 nan 0.000 0.529 261 T N -1.317 113.011 114.554 -0.378 0.000 2.889 261 T HA 0.413 4.763 4.350 0.000 0.000 0.278 261 T C 0.460 175.048 174.700 -0.186 0.000 0.995 261 T CA -0.691 61.285 62.100 -0.207 0.000 0.966 261 T CB 0.400 69.178 68.868 -0.151 0.000 1.237 261 T HN 0.413 nan 8.240 nan 0.000 0.591 262 D N -0.035 120.294 120.400 -0.118 0.000 2.203 262 D HA -0.051 4.590 4.640 0.000 0.000 0.199 262 D C 0.681 176.923 176.300 -0.095 0.000 0.997 262 D CA 1.035 54.981 54.000 -0.090 0.000 0.863 262 D CB -0.278 40.487 40.800 -0.059 0.000 0.928 262 D HN 0.331 nan 8.370 nan 0.000 0.458 263 V N 1.706 121.555 119.914 -0.108 0.000 2.427 263 V HA 0.092 4.212 4.120 0.000 0.000 0.286 263 V C -0.181 175.841 176.094 -0.120 0.000 1.034 263 V CA -0.875 61.373 62.300 -0.086 0.000 0.893 263 V CB 1.765 33.554 31.823 -0.056 0.000 0.982 263 V HN -0.109 nan 8.190 nan 0.000 0.452 264 D N 3.466 123.820 120.400 -0.077 0.000 2.458 264 D HA 0.407 5.047 4.640 0.000 0.000 0.243 264 D C 1.174 177.445 176.300 -0.049 0.000 1.146 264 D CA 1.761 55.721 54.000 -0.066 0.000 0.877 264 D CB 1.007 41.802 40.800 -0.008 0.000 1.176 264 D HN 0.947 nan 8.370 nan 0.000 0.461 265 G N 2.335 111.092 108.800 -0.071 0.000 2.205 265 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 265 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 265 G C 0.386 175.273 174.900 -0.022 0.000 0.980 265 G CA 0.351 45.456 45.100 0.008 0.000 0.632 265 G HN 0.584 nan 8.290 nan 0.000 0.533 266 E N -0.449 119.635 120.200 -0.193 0.000 2.191 266 E HA 0.583 4.933 4.350 0.000 0.000 0.278 266 E C -0.761 175.640 176.600 -0.331 0.000 0.972 266 E CA -1.122 55.206 56.400 -0.120 0.000 0.804 266 E CB 0.790 30.443 29.700 -0.078 0.000 1.110 266 E HN 0.280 nan 8.360 nan 0.000 0.394 267 W N 1.933 123.208 121.300 -0.041 0.000 2.936 267 W HA 0.310 4.970 4.660 0.000 0.000 0.338 267 W C -0.587 175.888 176.519 -0.073 0.000 1.121 267 W CA -0.689 56.626 57.345 -0.051 0.000 1.209 267 W CB 1.613 31.040 29.460 -0.055 0.000 1.420 267 W HN 0.410 nan 8.180 nan 0.000 0.516 268 Q N 1.641 121.531 119.800 0.150 0.000 2.307 268 Q HA 0.616 4.956 4.340 0.000 0.000 0.262 268 Q C -1.373 174.608 176.000 -0.031 0.000 0.961 268 Q CA -0.482 55.331 55.803 0.016 0.000 0.882 268 Q CB 1.576 30.312 28.738 -0.003 0.000 1.264 268 Q HN 0.416 nan 8.270 nan 0.000 0.446 269 V N 5.516 125.299 119.914 -0.219 0.000 2.370 269 V HA 0.401 4.521 4.120 0.000 0.000 0.283 269 V C -0.759 175.193 176.094 -0.237 0.000 1.023 269 V CA -0.694 61.439 62.300 -0.277 0.000 0.857 269 V CB 1.201 32.683 31.823 -0.567 0.000 0.985 269 V HN 0.652 nan 8.190 nan 0.000 0.443 270 L N 4.662 125.815 121.223 -0.117 0.000 2.333 270 L HA 0.694 5.034 4.340 0.000 0.000 0.280 270 L C 0.158 176.981 176.870 -0.079 0.000 1.004 270 L CA 0.081 54.870 54.840 -0.086 0.000 0.820 270 L CB 2.149 44.176 42.059 -0.052 0.000 1.247 270 L HN 0.620 nan 8.230 nan 0.000 0.416 271 T N 1.990 116.483 114.554 -0.102 0.000 2.812 271 T HA 0.506 4.857 4.350 0.000 0.000 0.282 271 T C -0.098 174.484 174.700 -0.197 0.000 0.990 271 T CA -0.816 61.199 62.100 -0.143 0.000 0.960 271 T CB 1.281 70.037 68.868 -0.188 0.000 0.948 271 T HN 0.344 nan 8.240 nan 0.000 0.438 272 R N 1.791 122.184 120.500 -0.178 0.000 2.267 272 R HA 0.297 4.637 4.340 0.000 0.000 0.319 272 R C 1.427 177.524 176.300 -0.338 0.000 1.067 272 R CA -0.249 55.735 56.100 -0.195 0.000 0.936 272 R CB 0.317 30.548 30.300 -0.114 0.000 1.006 272 R HN 0.800 nan 8.270 nan 0.000 0.452 273 T N -0.870 113.423 114.554 -0.435 0.000 3.107 273 T HA 0.262 4.612 4.350 0.000 0.000 0.249 273 T C 0.853 175.333 174.700 -0.366 0.000 1.096 273 T CA 0.185 61.848 62.100 -0.728 0.000 1.012 273 T CB 0.449 68.808 68.868 -0.848 0.000 0.977 273 T HN 0.733 nan 8.240 nan 0.000 0.527 274 G N 0.607 109.285 108.800 -0.204 0.000 2.352 274 G HA2 0.235 4.195 3.960 0.000 0.000 0.302 274 G HA3 0.235 4.195 3.960 0.000 0.000 0.302 274 G C -1.627 173.231 174.900 -0.070 0.000 1.370 274 G CA -0.959 44.073 45.100 -0.113 0.000 0.918 274 G HN 0.339 nan 8.290 nan 0.000 0.610 275 E N 0.093 120.262 120.200 -0.051 0.000 2.493 275 E HA 0.374 4.724 4.350 0.000 0.000 0.255 275 E C 1.514 178.110 176.600 -0.007 0.000 0.999 275 E CA 1.239 57.625 56.400 -0.023 0.000 0.934 275 E CB -0.158 29.529 29.700 -0.021 0.000 0.940 275 E HN 2.249 nan 8.360 nan 0.000 0.473 276 G N 4.039 112.847 108.800 0.013 0.000 2.186 276 G HA2 -0.302 3.658 3.960 0.000 0.000 0.266 276 G HA3 -0.302 3.658 3.960 0.000 0.000 0.266 276 G C 0.308 175.224 174.900 0.026 0.000 0.982 276 G CA 0.709 45.829 45.100 0.033 0.000 0.670 276 G HN 0.464 nan 8.290 nan 0.000 0.533 277 L N -0.502 120.725 121.223 0.007 0.000 2.469 277 L HA 0.404 4.744 4.340 0.000 0.000 0.253 277 L C 1.208 178.082 176.870 0.006 0.000 1.143 277 L CA -0.918 53.939 54.840 0.027 0.000 0.804 277 L CB 0.338 42.413 42.059 0.026 0.000 1.214 277 L HN 0.164 nan 8.230 nan 0.000 0.476 278 Q N 0.773 120.592 119.800 0.031 0.000 2.352 278 Q HA 0.188 4.528 4.340 0.000 0.000 0.260 278 Q C -0.757 175.214 176.000 -0.048 0.000 0.976 278 Q CA -0.164 55.646 55.803 0.010 0.000 0.881 278 Q CB 0.801 29.569 28.738 0.049 0.000 1.235 278 Q HN 0.378 nan 8.270 nan 0.000 0.419 279 R N 2.260 122.731 120.500 -0.048 0.000 2.308 279 R HA 0.367 4.708 4.340 0.000 0.000 0.305 279 R C -0.298 175.967 176.300 -0.058 0.000 1.053 279 R CA -0.246 55.807 56.100 -0.078 0.000 0.957 279 R CB 0.487 30.754 30.300 -0.056 0.000 1.022 279 R HN 0.432 nan 8.270 nan 0.000 0.461 280 L N 0.843 122.013 121.223 -0.088 0.000 2.358 280 L HA 0.551 4.891 4.340 0.000 0.000 0.268 280 L C 0.454 177.311 176.870 -0.021 0.000 1.032 280 L CA -0.639 54.183 54.840 -0.031 0.000 0.805 280 L CB 2.004 44.049 42.059 -0.023 0.000 1.253 280 L HN 0.540 nan 8.230 nan 0.000 0.452 281 T N 0.235 114.802 114.554 0.022 0.000 2.956 281 T HA 0.533 4.883 4.350 0.000 0.000 0.312 281 T C -1.450 173.282 174.700 0.053 0.000 1.151 281 T CA -0.488 61.607 62.100 -0.009 0.000 1.024 281 T CB 0.844 69.701 68.868 -0.018 0.000 1.140 281 T HN 0.852 nan 8.240 nan 0.000 0.473 282 H N 0.445 119.448 119.070 -0.111 0.000 2.990 282 H HA 0.596 5.152 4.556 0.000 0.000 0.336 282 H C -1.521 173.747 175.328 -0.100 0.000 1.306 282 H CA -0.759 55.194 56.048 -0.158 0.000 1.118 282 H CB 1.126 30.608 29.762 -0.466 0.000 1.856 282 H HN 0.532 nan 8.280 nan 0.000 0.538 283 T N 1.990 116.561 114.554 0.029 0.000 2.895 283 T HA 0.452 4.802 4.350 0.000 0.000 0.283 283 T C -0.303 174.476 174.700 0.132 0.000 1.014 283 T CA -0.741 61.383 62.100 0.040 0.000 1.037 283 T CB 1.235 70.141 68.868 0.065 0.000 1.006 283 T HN 0.217 nan 8.240 nan 0.000 0.468 284 L N 3.017 124.326 121.223 0.143 0.000 2.346 284 L HA 0.473 4.813 4.340 0.000 0.000 0.276 284 L C -0.190 176.773 176.870 0.155 0.000 1.006 284 L CA -0.589 54.360 54.840 0.182 0.000 0.817 284 L CB 1.833 43.999 42.059 0.180 0.000 1.272 284 L HN 0.533 nan 8.230 nan 0.000 0.421 285 Q N 1.893 121.743 119.800 0.082 0.000 2.274 285 Q HA 0.763 5.103 4.340 0.000 0.000 0.260 285 Q C -0.242 175.556 176.000 -0.337 0.000 0.974 285 Q CA -0.480 55.305 55.803 -0.031 0.000 0.876 285 Q CB 2.295 31.069 28.738 0.060 0.000 1.297 285 Q HN 0.740 nan 8.270 nan 0.000 0.446 286 T N -1.951 112.382 114.554 -0.368 0.000 2.883 286 T HA 0.837 5.187 4.350 0.000 0.000 0.301 286 T C -0.521 173.981 174.700 -0.330 0.000 1.158 286 T CA -0.723 61.108 62.100 -0.448 0.000 1.007 286 T CB 1.716 70.500 68.868 -0.141 0.000 1.186 286 T HN 0.578 nan 8.240 nan 0.000 0.499 287 S N 0.430 116.021 115.700 -0.182 0.000 2.579 287 S HA 0.682 5.152 4.470 0.000 0.000 0.272 287 S C -1.741 172.828 174.600 -0.051 0.000 1.141 287 S CA -1.049 57.165 58.200 0.023 0.000 0.843 287 S CB 0.768 64.141 63.200 0.289 0.000 1.122 287 S HN 0.728 nan 8.310 nan 0.000 0.468 288 Y N 0.595 120.955 120.300 0.099 0.000 2.310 288 Y HA 0.672 5.223 4.550 0.000 0.000 0.326 288 Y C 1.206 177.142 175.900 0.061 0.000 1.151 288 Y CA 0.459 58.604 58.100 0.075 0.000 1.195 288 Y CB 1.504 40.002 38.460 0.063 0.000 1.210 288 Y HN 1.092 nan 8.280 nan 0.000 0.483 289 G N 0.938 109.862 108.800 0.207 0.000 2.890 289 G HA2 0.247 4.207 3.960 0.000 0.000 0.189 289 G HA3 0.247 4.207 3.960 0.000 0.000 0.189 289 G C -0.980 173.962 174.900 0.071 0.000 1.342 289 G CA -0.785 44.382 45.100 0.111 0.000 1.026 289 G HN 0.563 nan 8.290 nan 0.000 0.579 290 E N -0.129 120.059 120.200 -0.021 0.000 2.392 290 E HA 0.122 4.472 4.350 0.000 0.000 0.264 290 E C -0.158 176.378 176.600 -0.107 0.000 1.024 290 E CA -0.198 56.092 56.400 -0.183 0.000 0.903 290 E CB 0.095 29.585 29.700 -0.350 0.000 0.963 290 E HN 0.541 nan 8.360 nan 0.000 0.432 291 H N 2.045 121.141 119.070 0.043 0.000 2.820 291 H HA -0.178 4.378 4.556 0.000 0.000 0.295 291 H C 0.257 175.619 175.328 0.058 0.000 1.187 291 H CA 0.861 56.929 56.048 0.034 0.000 1.144 291 H CB -2.081 27.696 29.762 0.025 0.000 1.354 291 H HN 0.584 nan 8.280 nan 0.000 0.395 292 S N -3.105 112.698 115.700 0.172 0.000 3.382 292 S HA -0.179 4.292 4.470 0.000 0.000 0.293 292 S C 0.742 175.544 174.600 0.336 0.000 1.262 292 S CA 0.658 59.001 58.200 0.239 0.000 0.969 292 S CB -1.365 61.910 63.200 0.125 0.000 1.136 292 S HN 0.378 nan 8.310 nan 0.000 0.635 293 V N 1.925 121.976 119.914 0.228 0.000 2.479 293 V HA 0.281 4.401 4.120 0.000 0.000 0.281 293 V C 0.363 176.530 176.094 0.121 0.000 1.031 293 V CA -0.003 62.387 62.300 0.151 0.000 1.038 293 V CB 1.025 32.912 31.823 0.108 0.000 0.981 293 V HN 0.432 nan 8.190 nan 0.000 0.478 294 L N 5.852 127.086 121.223 0.019 0.000 2.325 294 L HA 0.564 4.904 4.340 0.000 0.000 0.279 294 L C 0.333 177.155 176.870 -0.080 0.000 1.054 294 L CA 0.675 55.421 54.840 -0.157 0.000 0.804 294 L CB 1.848 43.709 42.059 -0.330 0.000 1.200 294 L HN 0.681 nan 8.230 nan 0.000 0.436 295 T N 5.777 120.298 114.554 -0.056 0.000 2.797 295 T HA 0.535 4.886 4.350 0.000 0.000 0.279 295 T C -0.130 174.572 174.700 0.005 0.000 0.991 295 T CA -0.216 61.903 62.100 0.031 0.000 0.979 295 T CB 0.756 69.701 68.868 0.128 0.000 0.943 295 T HN 0.373 nan 8.240 nan 0.000 0.444 296 I N 3.836 124.439 120.570 0.054 0.000 2.352 296 I HA 0.226 4.396 4.170 0.000 0.000 0.290 296 I C 0.771 177.030 176.117 0.236 0.000 1.036 296 I CA -0.639 60.707 61.300 0.077 0.000 1.336 296 I CB 0.414 38.513 38.000 0.164 0.000 1.407 296 I HN 0.634 nan 8.210 nan 0.000 0.497 297 H N 4.286 123.431 119.070 0.126 0.000 2.690 297 H HA 0.141 4.697 4.556 0.000 0.000 0.365 297 H C 0.418 175.778 175.328 0.053 0.000 1.142 297 H CA -0.408 55.690 56.048 0.083 0.000 1.417 297 H CB 1.241 31.042 29.762 0.066 0.000 1.446 297 H HN 0.578 nan 8.280 nan 0.000 0.599 298 T N 0.387 115.006 114.554 0.108 0.000 3.115 298 T HA -0.004 4.346 4.350 0.000 0.000 0.256 298 T C 0.964 175.628 174.700 -0.060 0.000 0.970 298 T CA 0.265 62.321 62.100 -0.074 0.000 1.010 298 T CB 0.146 68.858 68.868 -0.261 0.000 1.151 298 T HN 0.704 nan 8.240 nan 0.000 0.479 314 T N 1.344 115.962 114.554 0.107 0.000 2.881 314 T HA 0.471 4.821 4.350 0.000 0.000 0.291 314 T C -0.339 174.396 174.700 0.058 0.000 0.990 314 T CA -0.526 61.619 62.100 0.076 0.000 0.976 314 T CB 1.497 70.409 68.868 0.073 0.000 0.970 314 T HN 0.440 nan 8.240 nan 0.000 0.438 315 V N 4.358 124.299 119.914 0.046 0.000 2.775 315 V HA 0.473 4.593 4.120 0.000 0.000 0.299 315 V C 0.252 176.356 176.094 0.018 0.000 1.062 315 V CA -0.616 61.703 62.300 0.031 0.000 1.063 315 V CB 1.283 33.126 31.823 0.033 0.000 0.994 315 V HN 0.800 nan 8.190 nan 0.000 0.483 316 I N 3.665 124.238 120.570 0.006 0.000 2.569 316 I HA 0.508 4.678 4.170 0.000 0.000 0.296 316 I C -0.275 175.841 176.117 -0.002 0.000 1.028 316 I CA -0.710 60.590 61.300 0.000 0.000 1.082 316 I CB 1.657 39.652 38.000 -0.008 0.000 1.264 316 I HN 0.538 nan 8.210 nan 0.000 0.429 317 K N 4.458 124.858 120.400 0.000 0.000 2.139 317 K HA 0.348 4.668 4.320 0.000 0.000 0.243 317 K C 0.347 176.946 176.600 -0.001 0.000 0.983 317 K CA -0.551 55.737 56.287 0.001 0.000 0.890 317 K CB 1.071 33.574 32.500 0.004 0.000 1.090 317 K HN 0.591 nan 8.250 nan 0.000 0.445 318 N N 0.872 119.572 118.700 -0.000 0.000 2.364 318 N HA -0.192 4.548 4.740 0.000 0.000 0.183 318 N C 1.119 176.630 175.510 0.001 0.000 1.022 318 N CA 0.882 53.932 53.050 -0.000 0.000 0.883 318 N CB 0.137 38.625 38.487 0.002 0.000 0.965 318 N HN 0.510 nan 8.380 nan 0.000 0.438 319 D N 1.230 121.631 120.400 0.001 0.000 2.097 319 D HA -0.139 4.501 4.640 0.000 0.000 0.197 319 D C 1.337 177.637 176.300 0.000 0.000 0.984 319 D CA 1.076 55.077 54.000 0.001 0.000 0.826 319 D CB 0.151 40.952 40.800 0.002 0.000 0.973 319 D HN 0.317 nan 8.370 nan 0.000 0.460 320 E N -0.204 119.996 120.200 -0.001 0.000 2.274 320 E HA -0.109 4.241 4.350 0.000 0.000 0.194 320 E C 2.013 178.610 176.600 -0.004 0.000 0.996 320 E CA -0.010 56.389 56.400 -0.002 0.000 0.840 320 E CB 0.173 29.872 29.700 -0.001 0.000 0.772 320 E HN 0.192 nan 8.360 nan 0.000 0.491 321 L N 1.279 122.500 121.223 -0.004 0.000 2.044 321 L HA -0.114 4.226 4.340 0.000 0.000 0.205 321 L C 1.994 178.863 176.870 -0.002 0.000 1.075 321 L CA 1.638 56.475 54.840 -0.005 0.000 0.747 321 L CB 0.005 42.060 42.059 -0.007 0.000 0.903 321 L HN -0.087 nan 8.230 nan 0.000 0.435 322 E N -0.845 119.354 120.200 -0.001 0.000 2.204 322 E HA -0.176 4.174 4.350 0.000 0.000 0.194 322 E C 2.300 178.901 176.600 0.000 0.000 0.989 322 E CA 1.104 57.504 56.400 0.001 0.000 0.824 322 E CB -0.263 29.439 29.700 0.002 0.000 0.756 322 E HN 0.512 nan 8.360 nan 0.000 0.477 323 S N 0.689 116.388 115.700 -0.001 0.000 2.368 323 S HA -0.128 4.343 4.470 0.000 0.000 0.225 323 S C 2.217 176.815 174.600 -0.004 0.000 1.030 323 S CA 1.475 59.674 58.200 -0.003 0.000 0.999 323 S CB -0.174 63.024 63.200 -0.003 0.000 0.844 323 S HN 0.225 nan 8.310 nan 0.000 0.459 324 V N 0.166 120.077 119.914 -0.005 0.000 2.515 324 V HA 0.178 4.298 4.120 0.000 0.000 0.250 324 V C 1.229 177.322 176.094 -0.001 0.000 1.058 324 V CA 1.014 63.311 62.300 -0.006 0.000 1.064 324 V CB -1.068 30.752 31.823 -0.006 0.000 0.675 324 V HN 0.384 nan 8.190 nan 0.000 0.461 325 L N 2.603 123.827 121.223 0.001 0.000 2.376 325 L HA 0.385 4.726 4.340 0.000 0.000 0.250 325 L C 0.586 177.459 176.870 0.004 0.000 1.335 325 L CA 0.489 55.332 54.840 0.005 0.000 1.214 325 L CB -0.779 41.284 42.059 0.007 0.000 1.395 325 L HN 0.314 nan 8.230 nan 0.000 0.424 326 R N 0.000 120.501 120.500 0.001 0.000 2.786 326 R HA 0.000 4.340 4.340 0.000 0.000 0.208 326 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535