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 1w46_1_A 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 RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTS 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 0.000 176.173 176.300 -0.211 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.129 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N -0.858 119.562 120.570 -0.251 0.000 2.664 2 I HA 0.658 4.828 4.170 -0.000 0.000 0.308 2 I C -1.051 174.783 176.117 -0.472 0.000 0.984 2 I CA -0.470 60.700 61.300 -0.217 0.000 1.213 2 I CB 1.344 39.284 38.000 -0.100 0.000 1.379 2 I HN 0.577 nan 8.210 nan 0.000 0.501 3 H N 4.945 123.967 119.070 -0.079 0.000 2.637 3 H HA 0.575 5.131 4.556 0.000 0.000 0.363 3 H C -0.960 174.095 175.328 -0.454 0.000 1.131 3 H CA -0.605 55.284 56.048 -0.264 0.000 1.183 3 H CB 2.474 32.067 29.762 -0.282 0.000 1.637 3 H HN 0.504 nan 8.280 nan 0.000 0.531 4 L N 2.673 123.652 121.223 -0.407 0.000 2.331 4 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 4 L C -1.011 175.542 176.870 -0.529 0.000 1.022 4 L CA -0.746 53.895 54.840 -0.332 0.000 0.812 4 L CB 0.868 42.844 42.059 -0.138 0.000 1.257 4 L HN 0.473 nan 8.230 nan 0.000 0.435 5 Y N -0.487 119.874 120.300 0.101 0.000 2.597 5 Y HA 0.453 5.003 4.550 -0.000 0.000 0.340 5 Y C -0.735 175.210 175.900 0.075 0.000 1.097 5 Y CA -1.408 56.762 58.100 0.117 0.000 1.037 5 Y CB 1.773 40.344 38.460 0.186 0.000 1.305 5 Y HN 0.643 nan 8.280 nan 0.000 0.463 6 D N -0.554 120.009 120.400 0.272 0.000 2.614 6 D HA 0.613 5.253 4.640 -0.000 0.000 0.264 6 D C 0.666 177.072 176.300 0.176 0.000 1.092 6 D CA -0.494 53.599 54.000 0.156 0.000 1.071 6 D CB 0.951 41.816 40.800 0.107 0.000 1.443 6 D HN 0.598 nan 8.370 nan 0.000 0.528 7 A N 0.112 123.000 122.820 0.113 0.000 1.917 7 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 7 A C 1.779 179.466 177.584 0.171 0.000 1.182 7 A CA 1.851 53.966 52.037 0.130 0.000 0.633 7 A CB -0.813 18.233 19.000 0.077 0.000 0.819 7 A HN 0.571 nan 8.150 nan 0.000 0.448 8 K N 0.041 120.518 120.400 0.129 0.000 2.025 8 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 8 K C 2.458 179.132 176.600 0.123 0.000 1.049 8 K CA 1.659 58.009 56.287 0.106 0.000 0.933 8 K CB -0.309 32.237 32.500 0.076 0.000 0.714 8 K HN 0.667 nan 8.250 nan 0.000 0.438 9 S N 1.011 116.814 115.700 0.172 0.000 2.402 9 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 9 S C 1.934 176.661 174.600 0.211 0.000 1.021 9 S CA 0.715 59.038 58.200 0.206 0.000 0.974 9 S CB -0.580 62.786 63.200 0.277 0.000 0.800 9 S HN 0.288 nan 8.310 nan 0.000 0.484 10 F N 3.174 123.160 119.950 0.060 0.000 2.134 10 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 10 F C 2.513 178.254 175.800 -0.098 0.000 1.097 10 F CA 0.776 58.695 58.000 -0.136 0.000 1.264 10 F CB -0.921 37.998 39.000 -0.134 0.000 1.001 10 F HN 0.283 nan 8.300 nan 0.000 0.479 11 A N 0.113 122.901 122.820 -0.053 0.000 1.930 11 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 11 A C 2.264 179.752 177.584 -0.160 0.000 1.175 11 A CA 1.672 53.626 52.037 -0.139 0.000 0.627 11 A CB -0.618 18.379 19.000 -0.005 0.000 0.815 11 A HN 0.452 nan 8.150 nan 0.000 0.443 12 K N -0.857 119.493 120.400 -0.082 0.000 2.057 12 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 12 K C 1.953 178.498 176.600 -0.092 0.000 1.050 12 K CA 1.306 57.560 56.287 -0.054 0.000 0.935 12 K CB -0.374 32.128 32.500 0.004 0.000 0.715 12 K HN 0.428 nan 8.250 nan 0.000 0.439 13 L N 1.522 122.655 121.223 -0.149 0.000 1.989 13 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 13 L C 2.196 178.928 176.870 -0.230 0.000 1.071 13 L CA 1.695 56.428 54.840 -0.179 0.000 0.749 13 L CB -0.271 41.620 42.059 -0.280 0.000 0.890 13 L HN 0.021 nan 8.230 nan 0.000 0.431 14 R N 0.065 120.317 120.500 -0.414 0.000 2.091 14 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 14 R C 2.223 178.464 176.300 -0.100 0.000 1.136 14 R CA 1.442 57.352 56.100 -0.316 0.000 0.959 14 R CB -1.252 28.767 30.300 -0.468 0.000 0.856 14 R HN 0.605 nan 8.270 nan 0.000 0.437 15 A N 0.952 123.712 122.820 -0.101 0.000 1.902 15 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 15 A C 2.389 180.017 177.584 0.073 0.000 1.181 15 A CA 1.793 53.818 52.037 -0.020 0.000 0.623 15 A CB -0.521 18.450 19.000 -0.050 0.000 0.818 15 A HN 0.357 nan 8.150 nan 0.000 0.443 16 A N -0.623 122.216 122.820 0.032 0.000 1.898 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 16 A C 2.124 179.776 177.584 0.113 0.000 1.181 16 A CA 1.648 53.726 52.037 0.069 0.000 0.620 16 A CB -0.571 18.453 19.000 0.040 0.000 0.819 16 A HN 0.651 nan 8.150 nan 0.000 0.442 17 Q N -2.024 117.822 119.800 0.077 0.000 2.084 17 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 17 Q C 2.018 178.099 176.000 0.135 0.000 0.978 17 Q CA 1.770 57.620 55.803 0.077 0.000 0.844 17 Q CB -0.386 28.358 28.738 0.009 0.000 0.898 17 Q HN 0.810 nan 8.270 nan 0.000 0.426 18 Y N 0.946 121.281 120.300 0.058 0.000 2.165 18 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 18 Y C 2.229 178.265 175.900 0.228 0.000 1.155 18 Y CA 1.411 59.611 58.100 0.168 0.000 1.164 18 Y CB -0.256 38.278 38.460 0.123 0.000 0.978 18 Y HN 0.109 nan 8.280 nan 0.000 0.513 19 A N 0.178 123.196 122.820 0.330 0.000 1.930 19 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 19 A C 2.365 180.038 177.584 0.149 0.000 1.175 19 A CA 1.478 53.655 52.037 0.234 0.000 0.627 19 A CB -1.406 17.701 19.000 0.178 0.000 0.815 19 A HN 0.556 nan 8.150 nan 0.000 0.443 20 A N -1.897 121.017 122.820 0.158 0.000 2.076 20 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 20 A C 1.866 179.495 177.584 0.074 0.000 1.160 20 A CA 1.706 53.843 52.037 0.166 0.000 0.653 20 A CB -0.496 18.612 19.000 0.180 0.000 0.801 20 A HN 0.754 nan 8.150 nan 0.000 0.455 21 F N -1.996 117.860 119.950 -0.157 0.000 2.514 21 F HA 0.180 4.707 4.527 -0.000 0.000 0.281 21 F C 2.271 177.874 175.800 -0.327 0.000 1.060 21 F CA 0.770 58.591 58.000 -0.299 0.000 1.397 21 F CB 0.100 38.806 39.000 -0.491 0.000 1.129 21 F HN 0.252 nan 8.300 nan 0.000 0.620 22 H N -0.791 118.196 119.070 -0.138 0.000 2.415 22 H HA 0.054 4.610 4.556 -0.000 0.000 0.297 22 H C 1.915 177.169 175.328 -0.123 0.000 1.048 22 H CA 2.010 57.938 56.048 -0.199 0.000 1.365 22 H CB -0.294 29.321 29.762 -0.246 0.000 1.421 22 H HN 0.377 nan 8.280 nan 0.000 0.533 23 T N -2.599 111.998 114.554 0.072 0.000 2.955 23 T HA 0.062 4.412 4.350 -0.000 0.000 0.251 23 T C 0.480 175.194 174.700 0.023 0.000 1.002 23 T CA -0.386 61.746 62.100 0.054 0.000 0.970 23 T CB 0.311 69.239 68.868 0.099 0.000 1.091 23 T HN -0.123 nan 8.240 nan 0.000 0.495 24 D N 2.689 123.104 120.400 0.025 0.000 2.400 24 D HA 0.501 5.141 4.640 -0.000 0.000 0.238 24 D C 0.283 176.587 176.300 0.007 0.000 1.157 24 D CA 0.207 54.228 54.000 0.035 0.000 0.889 24 D CB 0.700 41.549 40.800 0.083 0.000 1.199 24 D HN 0.563 nan 8.370 nan 0.000 0.436 25 A N 2.786 125.619 122.820 0.022 0.000 2.492 25 A HA 0.342 4.662 4.320 -0.000 0.000 0.254 25 A C -2.139 175.460 177.584 0.024 0.000 1.091 25 A CA -1.064 50.983 52.037 0.015 0.000 0.768 25 A CB -0.198 18.817 19.000 0.025 0.000 1.028 25 A HN 0.317 nan 8.150 nan 0.000 0.498 26 P HA 0.161 nan 4.420 nan 0.000 0.261 26 P C 1.117 178.447 177.300 0.051 0.000 1.173 26 P CA 1.965 65.067 63.100 0.004 0.000 0.760 26 P CB 0.488 32.183 31.700 -0.008 0.000 0.783 27 G N 2.617 111.467 108.800 0.084 0.000 2.184 27 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 27 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 27 G C 1.278 176.307 174.900 0.216 0.000 0.975 27 G CA 0.644 45.831 45.100 0.145 0.000 0.642 27 G HN 0.569 nan 8.290 nan 0.000 0.536 28 S N -1.257 114.549 115.700 0.177 0.000 2.383 28 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 28 S C 1.849 176.582 174.600 0.221 0.000 1.026 28 S CA 1.390 59.685 58.200 0.159 0.000 0.981 28 S CB -0.453 62.806 63.200 0.098 0.000 0.818 28 S HN 0.727 nan 8.310 nan 0.000 0.472 29 W N 1.687 123.037 121.300 0.084 0.000 2.358 29 W HA -0.111 4.549 4.660 -0.000 0.000 0.303 29 W C 1.882 178.480 176.519 0.131 0.000 1.208 29 W CA 0.960 58.360 57.345 0.092 0.000 1.274 29 W CB -0.707 28.794 29.460 0.068 0.000 1.138 29 W HN 0.378 nan 8.180 nan 0.000 0.515 30 F N 2.238 122.377 119.950 0.315 0.000 2.102 30 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 30 F C 2.074 177.921 175.800 0.078 0.000 1.105 30 F CA 2.492 60.597 58.000 0.175 0.000 1.239 30 F CB -0.816 38.249 39.000 0.109 0.000 0.991 30 F HN -0.277 nan 8.300 nan 0.000 0.474 31 D N -0.904 119.547 120.400 0.086 0.000 2.123 31 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 31 D C 2.340 178.557 176.300 -0.138 0.000 0.992 31 D CA 1.689 55.653 54.000 -0.061 0.000 0.833 31 D CB -0.838 39.995 40.800 0.055 0.000 0.954 31 D HN 0.487 nan 8.370 nan 0.000 0.455 32 H N 0.505 119.474 119.070 -0.168 0.000 2.290 32 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 32 H C 1.899 177.056 175.328 -0.286 0.000 1.087 32 H CA 2.479 58.382 56.048 -0.242 0.000 1.291 32 H CB 0.092 29.650 29.762 -0.340 0.000 1.369 32 H HN 0.231 nan 8.280 nan 0.000 0.492 33 T N -1.873 112.452 114.554 -0.381 0.000 2.915 33 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 33 T C 2.285 176.711 174.700 -0.456 0.000 1.071 33 T CA 1.186 63.023 62.100 -0.438 0.000 1.132 33 T CB -0.413 68.287 68.868 -0.280 0.000 0.878 33 T HN 0.166 nan 8.240 nan 0.000 0.479 34 S N 1.358 116.764 115.700 -0.489 0.000 2.368 34 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 34 S C 2.399 176.806 174.600 -0.323 0.000 1.029 34 S CA 1.057 58.986 58.200 -0.453 0.000 0.988 34 S CB -1.007 61.882 63.200 -0.518 0.000 0.838 34 S HN 0.774 nan 8.310 nan 0.000 0.462 35 G N 1.198 109.803 108.800 -0.325 0.000 2.402 35 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 35 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 35 G C 1.444 176.181 174.900 -0.272 0.000 1.162 35 G CA 0.895 45.837 45.100 -0.264 0.000 0.777 35 G HN 0.416 nan 8.290 nan 0.000 0.539 36 V N 0.915 120.605 119.914 -0.375 0.000 2.343 36 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 36 V C 2.917 178.883 176.094 -0.212 0.000 1.051 36 V CA 1.481 63.594 62.300 -0.311 0.000 1.036 36 V CB -0.444 31.147 31.823 -0.386 0.000 0.654 36 V HN 0.333 nan 8.190 nan 0.000 0.451 37 L N 0.469 121.557 121.223 -0.225 0.000 2.046 37 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 37 L C 2.688 179.495 176.870 -0.105 0.000 1.077 37 L CA 2.013 56.764 54.840 -0.147 0.000 0.747 37 L CB -0.710 41.257 42.059 -0.153 0.000 0.896 37 L HN 0.541 nan 8.230 nan 0.000 0.432 38 E N -0.374 119.753 120.200 -0.123 0.000 2.418 38 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 38 E C 1.906 178.462 176.600 -0.073 0.000 1.026 38 E CA 1.181 57.527 56.400 -0.089 0.000 0.862 38 E CB -0.194 29.449 29.700 -0.096 0.000 0.799 38 E HN 0.517 nan 8.360 nan 0.000 0.518 39 S N 0.528 116.177 115.700 -0.085 0.000 2.528 39 S HA 0.075 4.545 4.470 -0.000 0.000 0.219 39 S C 0.964 175.537 174.600 -0.046 0.000 0.985 39 S CA -0.405 57.755 58.200 -0.067 0.000 0.914 39 S CB -0.075 63.075 63.200 -0.082 0.000 0.776 39 S HN 0.051 nan 8.310 nan 0.000 0.526 40 V N 3.047 122.934 119.914 -0.044 0.000 2.655 40 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 40 V C 0.691 176.781 176.094 -0.006 0.000 1.044 40 V CA -0.185 62.103 62.300 -0.020 0.000 1.095 40 V CB 0.465 32.280 31.823 -0.014 0.000 0.952 40 V HN 0.513 nan 8.190 nan 0.000 0.485 41 E N 3.088 123.294 120.200 0.009 0.000 2.481 41 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 41 E C -0.294 176.320 176.600 0.024 0.000 0.992 41 E CA -0.149 56.263 56.400 0.019 0.000 0.938 41 E CB 0.298 30.020 29.700 0.036 0.000 0.933 41 E HN 0.603 nan 8.360 nan 0.000 0.453 42 D N 1.389 121.802 120.400 0.022 0.000 2.455 42 D HA 0.054 4.694 4.640 -0.000 0.000 0.241 42 D C 1.113 177.440 176.300 0.045 0.000 1.138 42 D CA 1.074 55.088 54.000 0.024 0.000 0.877 42 D CB 1.071 41.882 40.800 0.017 0.000 1.187 42 D HN 0.772 nan 8.370 nan 0.000 0.451 43 G N 2.253 111.077 108.800 0.041 0.000 2.179 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 43 G C 0.543 175.482 174.900 0.065 0.000 0.977 43 G CA 0.404 45.541 45.100 0.063 0.000 0.641 43 G HN 0.564 nan 8.290 nan 0.000 0.533 44 T N 3.167 117.743 114.554 0.037 0.000 2.814 44 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 44 T C -2.119 172.502 174.700 -0.131 0.000 0.956 44 T CA -0.467 61.620 62.100 -0.020 0.000 1.123 44 T CB 1.595 70.478 68.868 0.025 0.000 0.902 44 T HN 0.077 nan 8.240 nan 0.000 0.528 45 P HA 0.104 nan 4.420 nan 0.000 0.267 45 P C 0.664 177.903 177.300 -0.101 0.000 1.205 45 P CA -0.194 62.743 63.100 -0.272 0.000 0.765 45 P CB 0.599 32.018 31.700 -0.468 0.000 0.828 46 V N 1.448 121.356 119.914 -0.009 0.000 3.539 46 V HA 0.417 4.537 4.120 -0.000 0.000 0.262 46 V C -0.020 176.160 176.094 0.144 0.000 1.381 46 V CA 0.258 62.627 62.300 0.116 0.000 1.060 46 V CB 0.065 32.002 31.823 0.190 0.000 0.842 46 V HN 0.276 nan 8.190 nan 0.000 0.445 47 L N 1.544 122.761 121.223 -0.012 0.000 2.493 47 L HA 0.939 5.279 4.340 -0.000 0.000 0.265 47 L C -0.667 176.134 176.870 -0.115 0.000 0.954 47 L CA -0.302 54.407 54.840 -0.219 0.000 0.844 47 L CB 1.703 43.470 42.059 -0.487 0.000 1.302 47 L HN 0.303 nan 8.230 nan 0.000 0.405 48 A N 5.737 128.441 122.820 -0.192 0.000 2.355 48 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 48 A C -1.285 176.231 177.584 -0.113 0.000 1.094 48 A CA -0.464 51.499 52.037 -0.123 0.000 0.764 48 A CB 1.136 20.036 19.000 -0.165 0.000 1.230 48 A HN 0.810 nan 8.150 nan 0.000 0.448 49 I N 1.634 122.185 120.570 -0.032 0.000 2.656 49 I HA 0.607 4.777 4.170 -0.000 0.000 0.292 49 I C 0.469 176.606 176.117 0.034 0.000 1.144 49 I CA -0.593 60.688 61.300 -0.032 0.000 1.038 49 I CB 1.958 39.915 38.000 -0.072 0.000 1.244 49 I HN 0.788 nan 8.210 nan 0.000 0.420 50 G N 6.143 114.982 108.800 0.065 0.000 2.442 50 G HA2 0.469 4.429 3.960 -0.000 0.000 0.249 50 G HA3 0.469 4.429 3.960 -0.000 0.000 0.249 50 G C -0.228 174.810 174.900 0.230 0.000 1.263 50 G CA -0.274 44.910 45.100 0.138 0.000 0.846 50 G HN 0.615 nan 8.290 nan 0.000 0.555 51 V N 0.624 120.692 119.914 0.257 0.000 3.109 51 V HA 0.496 4.616 4.120 -0.000 0.000 0.317 51 V C 1.476 177.778 176.094 0.347 0.000 1.074 51 V CA -0.341 62.176 62.300 0.361 0.000 1.033 51 V CB 1.536 33.533 31.823 0.290 0.000 1.111 51 V HN 0.872 nan 8.190 nan 0.000 0.458 52 E N 1.335 121.756 120.200 0.368 0.000 2.136 52 E HA -0.303 4.047 4.350 -0.000 0.000 0.208 52 E C 2.083 178.692 176.600 0.014 0.000 1.035 52 E CA 2.784 59.184 56.400 0.001 0.000 0.838 52 E CB -0.227 29.504 29.700 0.053 0.000 0.748 52 E HN 1.053 nan 8.360 nan 0.000 0.459 53 S N -1.677 114.073 115.700 0.084 0.000 2.383 53 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 53 S C 1.732 176.360 174.600 0.045 0.000 1.030 53 S CA 1.442 59.671 58.200 0.048 0.000 1.002 53 S CB 0.037 63.263 63.200 0.044 0.000 0.829 53 S HN 0.641 nan 8.310 nan 0.000 0.467 54 G N 0.436 109.288 108.800 0.087 0.000 2.336 54 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.194 54 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.194 54 G C -0.318 174.645 174.900 0.106 0.000 0.999 54 G CA 0.014 45.166 45.100 0.087 0.000 0.669 54 G HN 0.508 nan 8.290 nan 0.000 0.482 55 D N 0.919 121.391 120.400 0.120 0.000 2.384 55 D HA 0.644 5.283 4.640 -0.000 0.000 0.244 55 D C 0.665 177.103 176.300 0.231 0.000 1.251 55 D CA 1.032 55.134 54.000 0.169 0.000 0.961 55 D CB 1.237 42.136 40.800 0.165 0.000 1.116 55 D HN 0.839 nan 8.370 nan 0.000 0.484 56 A N 0.087 123.052 122.820 0.241 0.000 2.435 56 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 56 A C -0.385 177.212 177.584 0.020 0.000 1.064 56 A CA -0.788 51.324 52.037 0.125 0.000 0.727 56 A CB 0.963 20.000 19.000 0.061 0.000 1.284 56 A HN 0.516 nan 8.150 nan 0.000 0.415 57 I N -0.653 119.852 120.570 -0.107 0.000 2.607 57 I HA 0.857 5.027 4.170 -0.000 0.000 0.305 57 I C -0.852 175.070 176.117 -0.325 0.000 0.995 57 I CA -1.056 60.041 61.300 -0.338 0.000 1.148 57 I CB 1.780 39.513 38.000 -0.445 0.000 1.323 57 I HN 0.246 nan 8.210 nan 0.000 0.461 58 V N 3.995 123.619 119.914 -0.483 0.000 2.628 58 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 58 V C -0.625 175.113 176.094 -0.592 0.000 1.045 58 V CA -0.363 61.711 62.300 -0.377 0.000 0.905 58 V CB 1.604 33.267 31.823 -0.266 0.000 0.997 58 V HN 0.581 nan 8.190 nan 0.000 0.436 59 F N 1.889 121.737 119.950 -0.171 0.000 2.598 59 F HA 0.643 5.170 4.527 0.000 0.000 0.327 59 F C 0.184 175.917 175.800 -0.112 0.000 1.057 59 F CA -0.876 57.042 58.000 -0.136 0.000 0.957 59 F CB 1.562 40.483 39.000 -0.133 0.000 1.278 59 F HN 0.663 nan 8.300 nan 0.000 0.484 60 D N -0.016 120.455 120.400 0.120 0.000 2.549 60 D HA 0.192 4.832 4.640 -0.000 0.000 0.270 60 D C 0.515 176.863 176.300 0.080 0.000 1.181 60 D CA -0.702 53.330 54.000 0.053 0.000 1.070 60 D CB 0.739 41.549 40.800 0.017 0.000 1.154 60 D HN 0.650 nan 8.370 nan 0.000 0.602 61 K N -0.511 119.919 120.400 0.050 0.000 2.360 61 K HA -0.120 4.200 4.320 -0.000 0.000 0.201 61 K C 0.413 177.027 176.600 0.024 0.000 1.046 61 K CA 1.162 57.473 56.287 0.040 0.000 0.940 61 K CB -0.658 31.847 32.500 0.008 0.000 0.748 61 K HN 0.319 nan 8.250 nan 0.000 0.465 62 N N 0.567 119.284 118.700 0.030 0.000 2.235 62 N HA 0.222 4.962 4.740 -0.000 0.000 0.209 62 N C -0.429 175.101 175.510 0.034 0.000 1.122 62 N CA 0.303 53.364 53.050 0.018 0.000 0.845 62 N CB 0.975 39.471 38.487 0.015 0.000 1.004 62 N HN 0.331 nan 8.380 nan 0.000 0.499 63 A N 0.225 123.080 122.820 0.058 0.000 2.905 63 A HA -0.198 4.122 4.320 -0.000 0.000 0.260 63 A C -0.149 177.572 177.584 0.228 0.000 1.398 63 A CA 0.790 52.871 52.037 0.072 0.000 0.840 63 A CB -1.360 17.616 19.000 -0.040 0.000 1.059 63 A HN 0.270 nan 8.150 nan 0.000 0.647 64 Q N 0.071 119.991 119.800 0.199 0.000 2.271 64 Q HA 0.422 4.761 4.340 -0.000 0.000 0.258 64 Q C 0.389 176.416 176.000 0.045 0.000 0.936 64 Q CA -0.404 55.475 55.803 0.126 0.000 0.909 64 Q CB 1.125 29.889 28.738 0.044 0.000 1.253 64 Q HN 0.626 nan 8.270 nan 0.000 0.440 65 R N 1.864 122.289 120.500 -0.124 0.000 2.570 65 R HA 0.243 4.583 4.340 -0.000 0.000 0.277 65 R C 0.124 176.250 176.300 -0.291 0.000 1.039 65 R CA 0.151 55.965 56.100 -0.475 0.000 1.065 65 R CB 0.426 30.423 30.300 -0.506 0.000 0.964 65 R HN 0.502 nan 8.270 nan 0.000 0.428 66 I N 3.373 123.746 120.570 -0.328 0.000 2.359 66 I HA 0.035 4.205 4.170 -0.000 0.000 0.294 66 I C 1.406 177.409 176.117 -0.189 0.000 0.987 66 I CA -0.285 60.899 61.300 -0.192 0.000 1.225 66 I CB 1.785 39.678 38.000 -0.177 0.000 1.366 66 I HN 0.533 nan 8.210 nan 0.000 0.466 67 V N 2.840 122.689 119.914 -0.108 0.000 2.922 67 V HA 0.495 4.615 4.120 -0.000 0.000 0.242 67 V C 0.680 176.763 176.094 -0.018 0.000 1.094 67 V CA 0.334 62.581 62.300 -0.087 0.000 1.106 67 V CB 0.238 32.021 31.823 -0.066 0.000 0.799 67 V HN 0.671 nan 8.190 nan 0.000 0.474 68 A N -0.442 122.390 122.820 0.021 0.000 2.381 68 A HA 0.791 5.111 4.320 -0.000 0.000 0.299 68 A C -1.638 176.028 177.584 0.136 0.000 1.049 68 A CA -0.448 51.624 52.037 0.060 0.000 0.715 68 A CB 1.403 20.423 19.000 0.033 0.000 1.222 68 A HN 0.701 nan 8.150 nan 0.000 0.428 69 Y N 2.225 122.513 120.300 -0.020 0.000 2.287 69 Y HA 0.411 4.961 4.550 -0.000 0.000 0.325 69 Y C -0.160 175.736 175.900 -0.007 0.000 1.139 69 Y CA -0.465 57.625 58.100 -0.016 0.000 1.167 69 Y CB 1.209 39.654 38.460 -0.024 0.000 1.158 69 Y HN 0.758 nan 8.280 nan 0.000 0.434 70 K N 4.872 125.087 120.400 -0.309 0.000 2.511 70 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 70 K C 0.280 176.713 176.600 -0.278 0.000 1.008 70 K CA 0.205 56.347 56.287 -0.242 0.000 1.050 70 K CB 0.455 32.821 32.500 -0.223 0.000 0.889 70 K HN 0.860 nan 8.250 nan 0.000 0.484 71 E N 3.783 123.939 120.200 -0.074 0.000 2.760 71 E HA -0.196 4.154 4.350 -0.000 0.000 0.268 71 E C -0.993 175.588 176.600 -0.033 0.000 0.935 71 E CA 0.978 57.380 56.400 0.002 0.000 0.960 71 E CB 0.493 30.203 29.700 0.016 0.000 0.931 71 E HN 0.479 nan 8.360 nan 0.000 0.483 72 K N 2.222 122.661 120.400 0.064 0.000 2.542 72 K HA 0.357 4.677 4.320 -0.000 0.000 0.259 72 K C -1.677 174.984 176.600 0.102 0.000 0.932 72 K CA -0.650 55.676 56.287 0.065 0.000 0.820 72 K CB 1.889 34.446 32.500 0.095 0.000 1.345 72 K HN 0.462 nan 8.250 nan 0.000 0.432 73 S N 0.934 116.676 115.700 0.070 0.000 2.638 73 S HA 0.743 5.213 4.470 -0.000 0.000 0.302 73 S C -1.387 173.250 174.600 0.063 0.000 1.096 73 S CA -0.737 57.505 58.200 0.069 0.000 0.953 73 S CB 2.023 65.253 63.200 0.050 0.000 1.107 73 S HN 0.331 nan 8.310 nan 0.000 0.503 74 V N 1.677 121.628 119.914 0.062 0.000 2.932 74 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 74 V C -0.995 175.125 176.094 0.043 0.000 1.147 74 V CA -0.878 61.454 62.300 0.053 0.000 0.951 74 V CB 2.238 34.099 31.823 0.064 0.000 1.031 74 V HN 0.707 nan 8.190 nan 0.000 0.426 75 K N 2.831 123.250 120.400 0.032 0.000 2.265 75 K HA 0.821 5.141 4.320 -0.000 0.000 0.267 75 K C -0.095 176.516 176.600 0.019 0.000 0.994 75 K CA 0.042 56.342 56.287 0.022 0.000 0.860 75 K CB 1.324 33.834 32.500 0.016 0.000 1.099 75 K HN 0.954 nan 8.250 nan 0.000 0.448 76 A N 2.744 125.572 122.820 0.013 0.000 2.246 76 A HA 0.229 4.549 4.320 -0.000 0.000 0.291 76 A C 1.071 178.652 177.584 -0.004 0.000 1.103 76 A CA -0.127 51.915 52.037 0.007 0.000 0.844 76 A CB 0.343 19.342 19.000 -0.001 0.000 1.136 76 A HN 0.981 nan 8.150 nan 0.000 0.500 77 E N -0.494 119.702 120.200 -0.007 0.000 2.077 77 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 77 E C 0.991 177.571 176.600 -0.033 0.000 0.989 77 E CA 1.749 58.142 56.400 -0.012 0.000 0.800 77 E CB -0.122 29.576 29.700 -0.002 0.000 0.746 77 E HN 0.762 nan 8.360 nan 0.000 0.452 78 D N -0.930 119.435 120.400 -0.058 0.000 2.311 78 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 78 D C 1.254 177.523 176.300 -0.051 0.000 0.972 78 D CA 1.698 55.649 54.000 -0.082 0.000 0.887 78 D CB -0.186 40.539 40.800 -0.125 0.000 0.915 78 D HN 0.449 nan 8.370 nan 0.000 0.497 79 G N -0.772 108.009 108.800 -0.032 0.000 2.195 79 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 79 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 79 G C 0.436 175.328 174.900 -0.014 0.000 0.984 79 G CA 0.595 45.683 45.100 -0.019 0.000 0.633 79 G HN 0.706 nan 8.290 nan 0.000 0.525 80 S N -0.782 114.905 115.700 -0.021 0.000 2.614 80 S HA 0.700 5.170 4.470 -0.000 0.000 0.265 80 S C 0.044 174.646 174.600 0.003 0.000 1.303 80 S CA -0.090 58.102 58.200 -0.013 0.000 1.000 80 S CB 2.479 65.664 63.200 -0.025 0.000 0.935 80 S HN 1.066 nan 8.310 nan 0.000 0.551 81 V N 1.503 121.425 119.914 0.013 0.000 2.487 81 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 81 V C 0.076 176.197 176.094 0.046 0.000 1.028 81 V CA -0.665 61.652 62.300 0.028 0.000 0.860 81 V CB 1.584 33.424 31.823 0.028 0.000 0.991 81 V HN 0.997 nan 8.190 nan 0.000 0.427 82 S N 4.114 119.853 115.700 0.064 0.000 2.480 82 S HA 0.780 5.250 4.470 -0.000 0.000 0.286 82 S C -0.754 173.909 174.600 0.104 0.000 1.180 82 S CA -0.389 57.873 58.200 0.103 0.000 1.075 82 S CB 1.137 64.413 63.200 0.127 0.000 0.996 82 S HN 0.517 nan 8.310 nan 0.000 0.487 83 V N 5.135 125.121 119.914 0.119 0.000 2.709 83 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 83 V C -0.784 175.377 176.094 0.111 0.000 1.062 83 V CA -0.678 61.686 62.300 0.107 0.000 0.901 83 V CB 1.956 33.831 31.823 0.086 0.000 1.003 83 V HN 0.726 nan 8.190 nan 0.000 0.425 84 V N 3.675 123.666 119.914 0.129 0.000 2.789 84 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 84 V C -0.705 175.515 176.094 0.210 0.000 1.073 84 V CA -0.476 61.893 62.300 0.115 0.000 0.921 84 V CB 1.936 33.782 31.823 0.038 0.000 1.009 84 V HN 0.944 nan 8.190 nan 0.000 0.426 85 Q N 2.404 122.303 119.800 0.165 0.000 2.313 85 Q HA 0.602 4.942 4.340 -0.000 0.000 0.260 85 Q C -2.347 173.740 176.000 0.145 0.000 0.972 85 Q CA -0.313 55.615 55.803 0.208 0.000 0.886 85 Q CB 2.624 31.435 28.738 0.121 0.000 1.373 85 Q HN 0.590 nan 8.270 nan 0.000 0.416 86 V N 3.218 123.241 119.914 0.181 0.000 2.495 86 V HA 0.578 4.698 4.120 -0.000 0.000 0.298 86 V C -0.584 175.569 176.094 0.098 0.000 1.031 86 V CA -0.517 61.842 62.300 0.097 0.000 0.871 86 V CB 1.739 33.584 31.823 0.037 0.000 0.988 86 V HN 0.759 nan 8.190 nan 0.000 0.432 87 E N 3.423 123.678 120.200 0.092 0.000 2.290 87 E HA 0.405 4.755 4.350 -0.000 0.000 0.274 87 E C -0.475 176.198 176.600 0.122 0.000 0.889 87 E CA -0.655 55.797 56.400 0.087 0.000 0.760 87 E CB 1.170 30.914 29.700 0.074 0.000 1.206 87 E HN 0.725 nan 8.360 nan 0.000 0.419 88 N N 2.604 121.362 118.700 0.097 0.000 2.735 88 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 88 N C 0.393 176.019 175.510 0.193 0.000 1.083 88 N CA 1.502 54.632 53.050 0.135 0.000 0.703 88 N CB -1.189 37.389 38.487 0.152 0.000 1.005 88 N HN 0.905 nan 8.380 nan 0.000 0.550 89 G N -2.368 106.449 108.800 0.029 0.000 2.160 89 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 89 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 89 G C -0.192 174.412 174.900 -0.494 0.000 1.008 89 G CA 0.464 45.436 45.100 -0.213 0.000 0.724 89 G HN 0.449 nan 8.290 nan 0.000 0.514 90 F N -1.431 118.488 119.950 -0.051 0.000 2.591 90 F HA 0.569 5.096 4.527 0.000 0.000 0.309 90 F C 0.406 176.184 175.800 -0.036 0.000 1.098 90 F CA -1.106 56.866 58.000 -0.046 0.000 0.937 90 F CB 1.696 40.682 39.000 -0.024 0.000 1.250 90 F HN 0.056 nan 8.300 nan 0.000 0.447 91 M N 3.813 123.495 119.600 0.136 0.000 2.513 91 M HA 0.070 4.550 4.480 -0.000 0.000 0.341 91 M C 0.908 177.265 176.300 0.096 0.000 1.689 91 M CA 0.097 55.439 55.300 0.071 0.000 1.202 91 M CB 0.567 33.183 32.600 0.026 0.000 1.996 91 M HN 0.720 nan 8.290 nan 0.000 0.458 92 K N 4.022 124.474 120.400 0.085 0.000 2.116 92 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 92 K C -0.238 176.399 176.600 0.062 0.000 1.052 92 K CA 1.435 57.765 56.287 0.072 0.000 0.952 92 K CB 0.517 33.059 32.500 0.069 0.000 0.729 92 K HN 0.785 nan 8.250 nan 0.000 0.446 93 Q N -1.293 118.547 119.800 0.065 0.000 2.379 93 Q HA 0.542 4.882 4.340 -0.000 0.000 0.278 93 Q C -0.767 175.266 176.000 0.056 0.000 1.068 93 Q CA -0.595 55.248 55.803 0.065 0.000 0.816 93 Q CB 2.413 31.195 28.738 0.072 0.000 1.387 93 Q HN 0.334 nan 8.270 nan 0.000 0.413 94 G N 1.085 109.926 108.800 0.069 0.000 2.316 94 G HA2 0.005 3.965 3.960 -0.000 0.000 0.349 94 G HA3 0.005 3.965 3.960 -0.000 0.000 0.349 94 G C -1.580 173.371 174.900 0.086 0.000 1.274 94 G CA -0.633 44.498 45.100 0.052 0.000 1.018 94 G HN 0.851 nan 8.290 nan 0.000 0.486 95 H N -0.642 118.448 119.070 0.034 0.000 2.949 95 H HA 0.744 5.300 4.556 -0.000 0.000 0.356 95 H C -0.165 175.175 175.328 0.020 0.000 1.212 95 H CA -0.897 55.172 56.048 0.034 0.000 1.136 95 H CB 1.052 30.839 29.762 0.041 0.000 1.869 95 H HN 0.727 nan 8.280 nan 0.000 0.556 96 R N -0.004 120.548 120.500 0.086 0.000 2.582 96 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 96 R C 0.379 176.709 176.300 0.050 0.000 1.078 96 R CA 0.588 56.693 56.100 0.008 0.000 1.127 96 R CB 0.632 30.958 30.300 0.044 0.000 1.038 96 R HN 1.017 nan 8.270 nan 0.000 0.500 97 G N 1.075 109.819 108.800 -0.094 0.000 2.466 97 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.316 97 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.316 97 G C -1.399 173.375 174.900 -0.211 0.000 1.270 97 G CA -0.841 44.186 45.100 -0.122 0.000 0.982 97 G HN 0.576 nan 8.290 nan 0.000 0.506 98 W N 0.286 121.637 121.300 0.086 0.000 2.251 98 W HA 0.526 5.186 4.660 -0.000 0.000 0.327 98 W C 1.584 178.143 176.519 0.067 0.000 1.361 98 W CA -0.381 57.001 57.345 0.061 0.000 1.234 98 W CB 0.454 29.963 29.460 0.082 0.000 1.212 98 W HN 0.406 nan 8.180 nan 0.000 0.557 99 L N 4.699 126.050 121.223 0.214 0.000 2.607 99 L HA 0.152 4.492 4.340 -0.000 0.000 0.228 99 L C 0.258 177.220 176.870 0.153 0.000 1.123 99 L CA -0.124 54.770 54.840 0.091 0.000 0.890 99 L CB -0.736 41.289 42.059 -0.056 0.000 1.103 99 L HN 0.286 nan 8.230 nan 0.000 0.468 100 V N -4.845 115.195 119.914 0.210 0.000 2.876 100 V HA 0.493 4.613 4.120 -0.000 0.000 0.312 100 V C -0.949 175.221 176.094 0.127 0.000 1.085 100 V CA -1.029 61.351 62.300 0.133 0.000 0.945 100 V CB 2.438 34.309 31.823 0.079 0.000 1.017 100 V HN -0.101 nan 8.190 nan 0.000 0.428 101 D N 2.383 122.833 120.400 0.084 0.000 2.358 101 D HA 0.342 4.982 4.640 -0.000 0.000 0.258 101 D C 0.679 176.979 176.300 -0.000 0.000 1.223 101 D CA 0.208 54.250 54.000 0.069 0.000 0.886 101 D CB 1.071 41.913 40.800 0.071 0.000 1.120 101 D HN 0.637 nan 8.370 nan 0.000 0.482 102 L N 2.532 123.738 121.223 -0.028 0.000 2.470 102 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 102 L C 2.257 179.131 176.870 0.007 0.000 1.071 102 L CA 0.597 55.376 54.840 -0.102 0.000 0.850 102 L CB -0.210 41.692 42.059 -0.261 0.000 1.040 102 L HN 0.468 nan 8.230 nan 0.000 0.475 103 T N -2.975 111.633 114.554 0.090 0.000 2.939 103 T HA 0.340 4.690 4.350 -0.000 0.000 0.254 103 T C 1.378 176.131 174.700 0.089 0.000 1.041 103 T CA 0.603 62.799 62.100 0.160 0.000 1.142 103 T CB 0.110 69.127 68.868 0.248 0.000 0.874 103 T HN 0.402 nan 8.240 nan 0.000 0.452 104 G N 1.520 110.379 108.800 0.098 0.000 2.509 104 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.259 104 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.259 104 G C 0.517 175.487 174.900 0.116 0.000 1.169 104 G CA 0.328 45.482 45.100 0.091 0.000 0.953 104 G HN 0.440 nan 8.290 nan 0.000 0.563 105 E N -0.348 119.893 120.200 0.069 0.000 2.358 105 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 105 E C 0.949 177.509 176.600 -0.067 0.000 1.010 105 E CA 0.067 56.464 56.400 -0.005 0.000 0.856 105 E CB 0.038 29.756 29.700 0.029 0.000 0.795 105 E HN 0.260 nan 8.360 nan 0.000 0.504 106 L N 2.051 123.285 121.223 0.019 0.000 2.328 106 L HA 0.138 4.478 4.340 -0.000 0.000 0.280 106 L C -0.379 176.594 176.870 0.171 0.000 1.111 106 L CA -0.321 54.571 54.840 0.087 0.000 0.909 106 L CB 0.339 42.461 42.059 0.105 0.000 1.277 106 L HN -0.231 nan 8.230 nan 0.000 0.433 107 V N 1.116 121.079 119.914 0.081 0.000 3.113 107 V HA 0.967 5.087 4.120 -0.000 0.000 0.316 107 V C 0.807 176.939 176.094 0.063 0.000 1.125 107 V CA -0.314 62.047 62.300 0.102 0.000 1.026 107 V CB 1.187 33.060 31.823 0.085 0.000 1.080 107 V HN 0.830 nan 8.190 nan 0.000 0.444 108 G N -0.096 108.732 108.800 0.047 0.000 2.160 108 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 108 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 108 G C 0.075 174.953 174.900 -0.037 0.000 1.022 108 G CA 0.119 45.225 45.100 0.011 0.000 0.741 108 G HN 1.164 nan 8.290 nan 0.000 0.508 109 C N -0.211 119.039 119.300 -0.084 0.000 2.401 109 C HA 0.831 5.291 4.460 -0.000 0.000 0.356 109 C C 0.955 175.795 174.990 -0.251 0.000 1.192 109 C CA -0.252 58.661 59.018 -0.175 0.000 2.028 109 C CB 1.976 29.550 27.740 -0.277 0.000 2.344 109 C HN 0.488 nan 8.230 nan 0.000 0.525 110 S N 1.819 117.380 115.700 -0.232 0.000 2.060 110 S HA 0.271 4.741 4.470 -0.000 0.000 0.156 110 S C -2.704 171.809 174.600 -0.145 0.000 1.690 110 S CA -0.437 57.648 58.200 -0.192 0.000 1.238 110 S CB -0.022 63.066 63.200 -0.186 0.000 1.150 110 S HN 0.593 nan 8.310 nan 0.000 0.437 111 P HA -0.082 nan 4.420 nan 0.000 0.261 111 P C 0.114 177.360 177.300 -0.089 0.000 1.165 111 P CA 0.122 63.006 63.100 -0.360 0.000 0.759 111 P CB 0.377 31.563 31.700 -0.856 0.000 0.772 112 V N 5.774 125.658 119.914 -0.049 0.000 2.485 112 V HA -0.038 4.082 4.120 -0.000 0.000 0.287 112 V C 1.199 177.281 176.094 -0.019 0.000 1.022 112 V CA 0.605 62.839 62.300 -0.111 0.000 1.067 112 V CB 0.743 32.397 31.823 -0.281 0.000 0.967 112 V HN 0.424 nan 8.190 nan 0.000 0.479 113 V N 6.462 126.379 119.914 0.006 0.000 2.992 113 V HA 0.624 4.744 4.120 -0.000 0.000 0.250 113 V C 0.757 176.851 176.094 -0.000 0.000 1.090 113 V CA 1.266 63.572 62.300 0.008 0.000 1.101 113 V CB 0.316 32.135 31.823 -0.008 0.000 0.743 113 V HN 1.278 nan 8.190 nan 0.000 0.468 114 A N -0.537 122.299 122.820 0.027 0.000 2.544 114 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 114 A C -1.168 176.481 177.584 0.110 0.000 1.055 114 A CA -0.463 51.596 52.037 0.037 0.000 0.651 114 A CB 1.199 20.189 19.000 -0.017 0.000 1.296 114 A HN 0.234 nan 8.150 nan 0.000 0.431 115 E N -0.179 120.093 120.200 0.120 0.000 2.272 115 E HA 0.713 5.063 4.350 -0.000 0.000 0.269 115 E C -1.975 174.786 176.600 0.269 0.000 0.877 115 E CA -0.451 56.047 56.400 0.163 0.000 0.755 115 E CB 1.643 31.371 29.700 0.047 0.000 1.192 115 E HN 0.972 nan 8.360 nan 0.000 0.422 116 F N 2.370 122.400 119.950 0.133 0.000 2.672 116 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 116 F C 0.351 176.239 175.800 0.147 0.000 1.113 116 F CA 0.313 58.365 58.000 0.086 0.000 0.996 116 F CB 1.713 40.709 39.000 -0.007 0.000 1.286 116 F HN 0.589 nan 8.300 nan 0.000 0.441 117 G N 2.662 110.969 108.800 -0.823 0.000 2.296 117 G HA2 0.145 4.105 3.960 -0.000 0.000 0.282 117 G HA3 0.145 4.105 3.960 -0.000 0.000 0.282 117 G C 1.194 175.958 174.900 -0.227 0.000 1.014 117 G CA 1.185 45.941 45.100 -0.573 0.000 0.812 117 G HN 2.486 nan 8.290 nan 0.000 0.508 118 G N -1.851 106.816 108.800 -0.222 0.000 2.136 118 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 118 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 118 G C 0.037 174.616 174.900 -0.536 0.000 0.989 118 G CA 0.789 45.696 45.100 -0.323 0.000 0.682 118 G HN 1.407 nan 8.290 nan 0.000 0.522 119 H N -0.622 118.376 119.070 -0.120 0.000 2.717 119 H HA 0.468 5.024 4.556 -0.000 0.000 0.366 119 H C 0.128 175.377 175.328 -0.131 0.000 1.132 119 H CA -0.746 55.159 56.048 -0.239 0.000 1.180 119 H CB 1.385 30.789 29.762 -0.596 0.000 1.678 119 H HN 0.212 nan 8.280 nan 0.000 0.537 120 R N 1.821 122.250 120.500 -0.119 0.000 2.349 120 R HA 0.327 4.667 4.340 -0.000 0.000 0.299 120 R C -0.917 175.265 176.300 -0.198 0.000 1.027 120 R CA -0.483 55.501 56.100 -0.194 0.000 0.958 120 R CB 1.011 30.955 30.300 -0.592 0.000 1.047 120 R HN 0.458 nan 8.270 nan 0.000 0.468 121 Y N 0.254 120.553 120.300 -0.002 0.000 2.409 121 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 121 Y C 0.366 176.344 175.900 0.129 0.000 1.033 121 Y CA -0.747 57.426 58.100 0.122 0.000 1.094 121 Y CB 2.051 40.551 38.460 0.067 0.000 1.210 121 Y HN 0.622 nan 8.280 nan 0.000 0.456 122 A N 1.742 124.769 122.820 0.344 0.000 2.302 122 A HA 0.610 4.930 4.320 -0.000 0.000 0.285 122 A C 0.090 177.732 177.584 0.097 0.000 1.105 122 A CA -0.477 51.703 52.037 0.237 0.000 0.816 122 A CB 0.174 19.265 19.000 0.151 0.000 1.067 122 A HN 0.776 nan 8.150 nan 0.000 0.489 123 S N 0.387 116.097 115.700 0.017 0.000 2.661 123 S HA 0.819 5.289 4.470 -0.000 0.000 0.265 123 S C 0.706 175.288 174.600 -0.030 0.000 1.225 123 S CA 0.126 58.313 58.200 -0.021 0.000 0.986 123 S CB 0.689 63.852 63.200 -0.061 0.000 1.008 123 S HN 2.678 nan 8.310 nan 0.000 0.565 124 G N -0.167 108.622 108.800 -0.018 0.000 2.428 124 G HA2 0.070 4.030 3.960 -0.000 0.000 0.202 124 G HA3 0.070 4.030 3.960 -0.000 0.000 0.202 124 G C -0.711 174.187 174.900 -0.004 0.000 1.247 124 G CA -0.213 44.881 45.100 -0.010 0.000 1.020 124 G HN 1.152 nan 8.290 nan 0.000 0.529 125 M N 0.497 120.094 119.600 -0.005 0.000 2.146 125 M HA 0.668 5.148 4.480 -0.000 0.000 0.357 125 M C -0.340 175.956 176.300 -0.007 0.000 1.261 125 M CA -0.446 54.851 55.300 -0.005 0.000 1.106 125 M CB 1.333 33.931 32.600 -0.002 0.000 1.612 125 M HN 0.798 nan 8.290 nan 0.000 0.470 126 V N 7.673 127.580 119.914 -0.011 0.000 2.376 126 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 126 V C -0.349 175.735 176.094 -0.016 0.000 1.015 126 V CA -0.584 61.709 62.300 -0.012 0.000 0.834 126 V CB 1.151 32.964 31.823 -0.018 0.000 1.001 126 V HN 0.795 nan 8.190 nan 0.000 0.428 127 I N 5.084 125.652 120.570 -0.003 0.000 2.331 127 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 127 I C -0.340 175.781 176.117 0.007 0.000 0.998 127 I CA -0.605 60.698 61.300 0.006 0.000 1.267 127 I CB 1.862 39.875 38.000 0.023 0.000 1.386 127 I HN 0.273 nan 8.210 nan 0.000 0.476 128 V N 5.974 125.885 119.914 -0.005 0.000 2.333 128 V HA 0.481 4.601 4.120 -0.000 0.000 0.274 128 V C 0.111 176.253 176.094 0.080 0.000 1.028 128 V CA -0.062 62.237 62.300 -0.001 0.000 0.851 128 V CB 1.173 32.922 31.823 -0.123 0.000 1.000 128 V HN 0.864 nan 8.190 nan 0.000 0.456 129 T N 2.772 117.420 114.554 0.157 0.000 2.645 129 T HA 0.881 5.231 4.350 -0.000 0.000 0.300 129 T C -0.257 174.557 174.700 0.190 0.000 1.210 129 T CA 0.461 62.657 62.100 0.159 0.000 1.034 129 T CB 1.755 70.679 68.868 0.093 0.000 1.537 129 T HN 1.479 nan 8.240 nan 0.000 0.492 130 G N 1.011 109.880 108.800 0.114 0.000 2.315 130 G HA2 0.155 4.115 3.960 -0.000 0.000 0.296 130 G HA3 0.155 4.115 3.960 -0.000 0.000 0.296 130 G C -0.888 174.030 174.900 0.029 0.000 1.289 130 G CA -0.250 44.885 45.100 0.058 0.000 0.996 130 G HN 0.812 nan 8.290 nan 0.000 0.487 131 K N 0.934 121.323 120.400 -0.019 0.000 2.325 131 K HA 0.200 4.520 4.320 -0.000 0.000 0.258 131 K C 1.249 177.849 176.600 0.000 0.000 1.250 131 K CA 0.821 57.093 56.287 -0.025 0.000 1.260 131 K CB -0.886 31.576 32.500 -0.064 0.000 0.785 131 K HN 1.629 nan 8.250 nan 0.000 0.501 132 G N 4.029 112.837 108.800 0.014 0.000 2.669 132 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 132 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 132 G C 0.254 175.171 174.900 0.029 0.000 1.210 132 G CA 0.600 45.715 45.100 0.025 0.000 0.855 132 G HN 1.156 nan 8.290 nan 0.000 0.551 133 N N -1.419 117.305 118.700 0.041 0.000 2.696 133 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 133 N C 0.918 176.466 175.510 0.065 0.000 1.090 133 N CA 0.393 53.469 53.050 0.044 0.000 0.716 133 N CB -0.699 37.801 38.487 0.022 0.000 1.020 133 N HN 0.881 nan 8.380 nan 0.000 0.548 134 S N -1.379 114.378 115.700 0.096 0.000 2.607 134 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 134 S C 1.117 175.862 174.600 0.242 0.000 1.166 134 S CA -0.063 58.215 58.200 0.130 0.000 1.021 134 S CB 1.175 64.419 63.200 0.073 0.000 1.113 134 S HN 0.268 nan 8.310 nan 0.000 0.531 135 G N -0.007 109.026 108.800 0.389 0.000 3.741 135 G HA2 0.245 4.205 3.960 -0.000 0.000 0.263 135 G HA3 0.245 4.205 3.960 -0.000 0.000 0.263 135 G C 0.498 175.627 174.900 0.382 0.000 1.175 135 G CA -0.635 44.727 45.100 0.437 0.000 1.642 135 G HN 0.674 nan 8.290 nan 0.000 0.644 136 K N -0.320 120.263 120.400 0.304 0.000 2.057 136 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 136 K C 2.521 179.132 176.600 0.018 0.000 1.050 136 K CA 1.447 57.809 56.287 0.124 0.000 0.935 136 K CB 0.025 32.617 32.500 0.153 0.000 0.715 136 K HN 0.236 nan 8.250 nan 0.000 0.439 137 T N 1.424 116.038 114.554 0.100 0.000 2.777 137 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 137 T C -1.108 173.689 174.700 0.161 0.000 1.040 137 T CA 1.087 63.268 62.100 0.135 0.000 1.141 137 T CB -0.741 68.235 68.868 0.180 0.000 0.868 137 T HN 0.094 nan 8.240 nan 0.000 0.444 138 P HA -0.008 nan 4.420 nan 0.000 0.217 138 P C 1.668 178.939 177.300 -0.050 0.000 1.150 138 P CA 0.544 63.713 63.100 0.114 0.000 0.832 138 P CB -0.099 31.731 31.700 0.217 0.000 0.787 139 L N 0.248 121.363 121.223 -0.179 0.000 2.056 139 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 139 L C 2.131 178.771 176.870 -0.384 0.000 1.078 139 L CA 2.025 56.609 54.840 -0.426 0.000 0.749 139 L CB -0.987 40.534 42.059 -0.896 0.000 0.901 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.920 116.809 119.914 -0.309 0.000 2.427 140 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 140 V C 2.503 178.344 176.094 -0.422 0.000 1.051 140 V CA 1.439 63.530 62.300 -0.348 0.000 1.048 140 V CB -1.195 30.445 31.823 -0.305 0.000 0.666 140 V HN 0.441 nan 8.190 nan 0.000 0.456 141 H N 0.926 119.850 119.070 -0.245 0.000 2.389 141 H HA 0.113 4.669 4.556 -0.000 0.000 0.299 141 H C 2.513 177.603 175.328 -0.395 0.000 1.081 141 H CA 1.877 57.757 56.048 -0.281 0.000 1.345 141 H CB -0.159 29.572 29.762 -0.052 0.000 1.393 141 H HN 0.591 nan 8.280 nan 0.000 0.520 142 A N 0.991 123.686 122.820 -0.209 0.000 1.898 142 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 142 A C 2.657 179.989 177.584 -0.420 0.000 1.181 142 A CA 0.710 52.589 52.037 -0.264 0.000 0.620 142 A CB -0.798 18.061 19.000 -0.236 0.000 0.819 142 A HN 0.274 nan 8.150 nan 0.000 0.442 143 L N -0.677 120.272 121.223 -0.457 0.000 2.083 143 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 143 L C 2.759 179.266 176.870 -0.605 0.000 1.083 143 L CA 1.078 55.602 54.840 -0.527 0.000 0.752 143 L CB -0.612 41.178 42.059 -0.449 0.000 0.899 143 L HN 0.515 nan 8.230 nan 0.000 0.433 144 G N -0.969 107.393 108.800 -0.731 0.000 2.418 144 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.217 144 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.217 144 G C 1.503 175.859 174.900 -0.907 0.000 1.158 144 G CA 0.511 44.993 45.100 -1.029 0.000 0.771 144 G HN 0.281 nan 8.290 nan 0.000 0.545 145 E N 1.036 120.776 120.200 -0.767 0.000 2.047 145 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 145 E C 2.875 179.274 176.600 -0.334 0.000 0.987 145 E CA 1.133 57.368 56.400 -0.275 0.000 0.799 145 E CB -0.369 29.259 29.700 -0.120 0.000 0.752 145 E HN 0.262 nan 8.360 nan 0.000 0.449 146 A N 1.346 123.829 122.820 -0.561 0.000 1.877 146 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 146 A C 2.443 179.627 177.584 -0.666 0.000 1.186 146 A CA 1.401 52.904 52.037 -0.890 0.000 0.620 146 A CB -0.733 17.239 19.000 -1.713 0.000 0.822 146 A HN 0.305 nan 8.150 nan 0.000 0.443 147 L N -0.854 120.030 121.223 -0.566 0.000 2.217 147 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 147 L C 2.690 179.425 176.870 -0.225 0.000 1.107 147 L CA 0.698 55.312 54.840 -0.377 0.000 0.783 147 L CB -0.676 41.152 42.059 -0.385 0.000 0.919 147 L HN 0.486 nan 8.230 nan 0.000 0.442 148 G N -0.450 108.231 108.800 -0.199 0.000 2.422 148 G HA2 0.111 4.071 3.960 -0.000 0.000 0.218 148 G HA3 0.111 4.071 3.960 -0.000 0.000 0.218 148 G C 1.323 176.186 174.900 -0.062 0.000 1.140 148 G CA 0.766 45.815 45.100 -0.085 0.000 0.775 148 G HN 0.500 nan 8.290 nan 0.000 0.545 149 G N 0.789 109.539 108.800 -0.083 0.000 2.793 149 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.334 149 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.334 149 G C 1.317 176.216 174.900 -0.002 0.000 1.186 149 G CA 1.085 46.165 45.100 -0.033 0.000 0.960 149 G HN 0.523 nan 8.290 nan 0.000 0.562 150 K N 1.462 121.867 120.400 0.009 0.000 2.365 150 K HA 0.127 4.447 4.320 -0.000 0.000 0.197 150 K C 0.076 176.686 176.600 0.018 0.000 1.042 150 K CA 0.802 57.100 56.287 0.018 0.000 0.987 150 K CB 0.074 32.588 32.500 0.023 0.000 0.779 150 K HN 0.472 nan 8.250 nan 0.000 0.484 151 D N 1.167 121.575 120.400 0.014 0.000 2.268 151 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 151 D C -0.242 176.070 176.300 0.021 0.000 1.008 151 D CA -0.327 53.686 54.000 0.021 0.000 0.939 151 D CB 1.303 42.116 40.800 0.022 0.000 1.170 151 D HN -0.159 nan 8.370 nan 0.000 0.468 152 K N 0.538 120.941 120.400 0.005 0.000 2.237 152 K HA 0.209 4.529 4.320 -0.000 0.000 0.270 152 K C -0.334 176.242 176.600 -0.041 0.000 1.015 152 K CA -0.438 55.819 56.287 -0.050 0.000 0.949 152 K CB 0.638 33.068 32.500 -0.117 0.000 0.976 152 K HN 0.420 nan 8.250 nan 0.000 0.472 153 Y N -1.026 119.201 120.300 -0.122 0.000 2.419 153 Y HA 0.632 5.181 4.550 -0.000 0.000 0.328 153 Y C -0.457 175.320 175.900 -0.205 0.000 1.162 153 Y CA -1.419 56.587 58.100 -0.157 0.000 1.174 153 Y CB 0.916 39.287 38.460 -0.149 0.000 1.228 153 Y HN 0.489 nan 8.280 nan 0.000 0.473 154 A N 1.789 124.511 122.820 -0.163 0.000 2.310 154 A HA 0.676 4.996 4.320 -0.000 0.000 0.299 154 A C -0.545 176.992 177.584 -0.077 0.000 1.147 154 A CA -0.608 51.258 52.037 -0.285 0.000 0.818 154 A CB 0.293 19.064 19.000 -0.382 0.000 1.096 154 A HN 0.813 nan 8.150 nan 0.000 0.495 155 T N 1.983 116.471 114.554 -0.110 0.000 2.815 155 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 155 T C -0.667 174.012 174.700 -0.036 0.000 1.000 155 T CA -0.253 61.842 62.100 -0.009 0.000 0.958 155 T CB 1.037 69.942 68.868 0.063 0.000 0.944 155 T HN 0.400 nan 8.240 nan 0.000 0.442 156 V N 5.177 125.088 119.914 -0.005 0.000 2.347 156 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 156 V C 0.293 176.427 176.094 0.065 0.000 1.021 156 V CA -0.789 61.525 62.300 0.022 0.000 0.847 156 V CB 1.051 32.897 31.823 0.039 0.000 0.990 156 V HN 0.695 nan 8.190 nan 0.000 0.444 157 R N 4.207 124.690 120.500 -0.028 0.000 2.393 157 R HA 0.693 5.033 4.340 -0.000 0.000 0.310 157 R C -1.307 175.041 176.300 0.079 0.000 0.968 157 R CA -0.476 55.502 56.100 -0.204 0.000 0.867 157 R CB 1.958 31.729 30.300 -0.882 0.000 1.124 157 R HN 0.593 nan 8.270 nan 0.000 0.450 158 F N -0.057 119.924 119.950 0.052 0.000 2.650 158 F HA 0.355 4.882 4.527 -0.000 0.000 0.310 158 F C 0.170 176.035 175.800 0.108 0.000 1.112 158 F CA -0.171 57.848 58.000 0.031 0.000 0.986 158 F CB 1.910 40.681 39.000 -0.380 0.000 1.285 158 F HN 0.713 nan 8.300 nan 0.000 0.440 159 G N 3.643 111.970 108.800 -0.789 0.000 2.371 159 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.299 159 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.299 159 G C -0.692 174.020 174.900 -0.313 0.000 1.014 159 G CA 0.456 45.132 45.100 -0.706 0.000 1.097 159 G HN 0.579 nan 8.290 nan 0.000 0.512 160 E N -0.501 119.539 120.200 -0.266 0.000 2.314 160 E HA 0.351 4.701 4.350 -0.000 0.000 0.272 160 E C -2.400 173.967 176.600 -0.387 0.000 0.884 160 E CA -1.945 54.214 56.400 -0.402 0.000 0.753 160 E CB 2.379 31.650 29.700 -0.715 0.000 1.213 160 E HN 0.063 nan 8.360 nan 0.000 0.432 161 P HA 0.203 nan 4.420 nan 0.000 0.228 161 P C -0.403 176.781 177.300 -0.194 0.000 1.748 161 P CA 0.190 63.180 63.100 -0.183 0.000 0.909 161 P CB -0.041 31.582 31.700 -0.128 0.000 1.882 162 L N -0.092 120.961 121.223 -0.283 0.000 2.323 162 L HA 0.421 4.761 4.340 -0.000 0.000 0.265 162 L C 0.843 177.713 176.870 -0.000 0.000 1.012 162 L CA -1.164 53.557 54.840 -0.198 0.000 0.820 162 L CB 1.943 43.773 42.059 -0.382 0.000 1.334 162 L HN -0.026 nan 8.230 nan 0.000 0.427 163 S N -0.192 115.545 115.700 0.061 0.000 2.549 163 S HA 0.354 4.824 4.470 -0.000 0.000 0.286 163 S C 1.039 175.753 174.600 0.190 0.000 1.314 163 S CA 0.180 58.440 58.200 0.100 0.000 1.062 163 S CB 0.963 64.199 63.200 0.060 0.000 0.865 163 S HN 1.127 nan 8.310 nan 0.000 0.498 164 G N 1.335 110.220 108.800 0.141 0.000 2.184 164 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 164 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 164 G C -0.131 174.849 174.900 0.133 0.000 0.975 164 G CA 0.365 45.534 45.100 0.114 0.000 0.642 164 G HN 0.833 nan 8.290 nan 0.000 0.536 165 Y N 0.996 121.309 120.300 0.022 0.000 2.359 165 Y HA 0.390 4.940 4.550 -0.000 0.000 0.334 165 Y C 0.941 176.867 175.900 0.044 0.000 1.058 165 Y CA -0.239 57.880 58.100 0.032 0.000 1.244 165 Y CB 0.712 39.169 38.460 -0.005 0.000 1.187 165 Y HN 0.293 nan 8.280 nan 0.000 0.510 166 N N 1.145 119.952 118.700 0.178 0.000 2.518 166 N HA 0.032 4.772 4.740 -0.000 0.000 0.266 166 N C 0.367 176.020 175.510 0.238 0.000 1.196 166 N CA 0.353 53.530 53.050 0.211 0.000 0.947 166 N CB 0.800 39.431 38.487 0.241 0.000 1.098 166 N HN 0.680 nan 8.380 nan 0.000 0.450 167 T N -1.655 113.009 114.554 0.183 0.000 3.170 167 T HA 0.156 4.506 4.350 -0.000 0.000 0.288 167 T C -0.292 174.581 174.700 0.290 0.000 0.992 167 T CA -0.568 61.555 62.100 0.040 0.000 0.909 167 T CB -0.220 68.613 68.868 -0.057 0.000 1.133 167 T HN 0.448 nan 8.240 nan 0.000 0.530 168 D N 0.725 121.371 120.400 0.410 0.000 2.329 168 D HA 0.238 4.878 4.640 -0.000 0.000 0.232 168 D C 0.388 176.966 176.300 0.464 0.000 1.088 168 D CA -0.817 53.410 54.000 0.378 0.000 0.835 168 D CB 1.038 41.977 40.800 0.233 0.000 1.078 168 D HN 0.066 nan 8.370 nan 0.000 0.495 169 F N 4.827 124.974 119.950 0.329 0.000 2.154 169 F HA -0.240 4.287 4.527 0.000 0.000 0.301 169 F C 1.655 177.524 175.800 0.116 0.000 1.087 169 F CA 1.425 59.523 58.000 0.163 0.000 1.274 169 F CB 0.147 39.257 39.000 0.183 0.000 1.009 169 F HN 0.377 nan 8.300 nan 0.000 0.485 170 N N 0.026 118.870 118.700 0.239 0.000 2.244 170 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 170 N C 2.015 177.525 175.510 -0.001 0.000 1.016 170 N CA 1.374 54.491 53.050 0.110 0.000 0.866 170 N CB -0.534 38.055 38.487 0.169 0.000 0.980 170 N HN 0.247 nan 8.380 nan 0.000 0.430 171 V N 0.967 120.906 119.914 0.042 0.000 2.453 171 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 171 V C 1.971 178.032 176.094 -0.054 0.000 1.048 171 V CA 0.924 63.239 62.300 0.025 0.000 1.049 171 V CB -0.622 31.254 31.823 0.089 0.000 0.672 171 V HN 0.124 nan 8.190 nan 0.000 0.457 172 F N 1.916 121.670 119.950 -0.327 0.000 2.069 172 F HA -0.230 4.296 4.527 -0.000 0.000 0.298 172 F C 2.359 177.847 175.800 -0.520 0.000 1.113 172 F CA 2.369 60.032 58.000 -0.561 0.000 1.214 172 F CB -0.745 37.515 39.000 -1.233 0.000 0.978 172 F HN 0.111 nan 8.300 nan 0.000 0.474 173 V N -1.602 117.841 119.914 -0.786 0.000 2.490 173 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 173 V C 2.252 178.082 176.094 -0.440 0.000 1.061 173 V CA 2.267 64.141 62.300 -0.711 0.000 1.064 173 V CB -1.089 30.454 31.823 -0.467 0.000 0.670 173 V HN 0.480 nan 8.190 nan 0.000 0.461 174 D N 0.563 120.813 120.400 -0.250 0.000 2.117 174 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 174 D C 1.787 177.935 176.300 -0.254 0.000 0.987 174 D CA 1.778 55.717 54.000 -0.102 0.000 0.829 174 D CB -0.080 40.734 40.800 0.023 0.000 0.961 174 D HN 0.503 nan 8.370 nan 0.000 0.460 175 D N 0.363 120.602 120.400 -0.270 0.000 2.144 175 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 175 D C 2.196 178.295 176.300 -0.334 0.000 0.978 175 D CA 0.353 54.205 54.000 -0.247 0.000 0.833 175 D CB -0.057 40.637 40.800 -0.177 0.000 0.961 175 D HN 0.318 nan 8.370 nan 0.000 0.470 176 I N 1.190 121.453 120.570 -0.511 0.000 2.252 176 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 176 I C 2.500 178.375 176.117 -0.405 0.000 1.102 176 I CA 0.592 61.603 61.300 -0.482 0.000 1.385 176 I CB -1.411 36.197 38.000 -0.653 0.000 1.064 176 I HN -0.129 nan 8.210 nan 0.000 0.414 177 A N 1.140 123.640 122.820 -0.533 0.000 1.877 177 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 177 A C 2.573 179.836 177.584 -0.535 0.000 1.186 177 A CA 1.941 53.569 52.037 -0.682 0.000 0.620 177 A CB -0.744 17.459 19.000 -1.328 0.000 0.822 177 A HN 0.379 nan 8.150 nan 0.000 0.443 178 R N -0.337 119.877 120.500 -0.476 0.000 2.091 178 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 178 R C 2.258 178.502 176.300 -0.094 0.000 1.136 178 R CA 1.586 57.533 56.100 -0.254 0.000 0.959 178 R CB -0.452 29.749 30.300 -0.164 0.000 0.856 178 R HN 0.432 nan 8.270 nan 0.000 0.437 179 A N 1.060 123.833 122.820 -0.079 0.000 1.845 179 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 179 A C 2.244 179.884 177.584 0.093 0.000 1.195 179 A CA 1.782 53.856 52.037 0.061 0.000 0.616 179 A CB -0.548 18.435 19.000 -0.027 0.000 0.832 179 A HN 0.402 nan 8.150 nan 0.000 0.443 180 M N -0.808 118.806 119.600 0.024 0.000 2.358 180 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 180 M C 1.813 178.256 176.300 0.239 0.000 1.064 180 M CA 1.005 56.389 55.300 0.139 0.000 1.093 180 M CB -0.330 32.340 32.600 0.116 0.000 1.401 180 M HN 0.343 nan 8.290 nan 0.000 0.440 181 L N -0.828 120.469 121.223 0.122 0.000 2.341 181 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 181 L C 1.806 178.699 176.870 0.038 0.000 1.115 181 L CA 0.958 55.878 54.840 0.133 0.000 0.820 181 L CB -0.010 42.065 42.059 0.026 0.000 0.944 181 L HN 0.348 nan 8.230 nan 0.000 0.452 182 Q N -2.167 117.616 119.800 -0.028 0.000 2.185 182 Q HA 0.231 4.571 4.340 -0.000 0.000 0.234 182 Q C -0.529 175.155 176.000 -0.526 0.000 0.819 182 Q CA -0.018 55.618 55.803 -0.278 0.000 0.961 182 Q CB 1.241 29.713 28.738 -0.444 0.000 1.140 182 Q HN 0.380 nan 8.270 nan 0.000 0.492 183 H N -0.641 118.567 119.070 0.230 0.000 2.894 183 H HA 0.261 4.817 4.556 -0.000 0.000 0.367 183 H C -0.073 175.133 175.328 -0.203 0.000 1.144 183 H CA -0.457 55.639 56.048 0.081 0.000 1.180 183 H CB 1.897 31.654 29.762 -0.007 0.000 1.758 183 H HN -0.033 nan 8.280 nan 0.000 0.541 184 R N 1.551 121.634 120.500 -0.695 0.000 2.119 184 R HA 0.090 4.430 4.340 -0.000 0.000 0.222 184 R C -0.293 175.760 176.300 -0.412 0.000 1.088 184 R CA 0.679 56.080 56.100 -1.165 0.000 0.984 184 R CB 0.453 29.841 30.300 -1.519 0.000 0.884 184 R HN 0.227 nan 8.270 nan 0.000 0.447 185 V N 2.245 122.029 119.914 -0.217 0.000 2.409 185 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 185 V C -0.464 175.607 176.094 -0.037 0.000 1.020 185 V CA -0.613 61.613 62.300 -0.123 0.000 0.848 185 V CB 1.716 33.471 31.823 -0.114 0.000 0.990 185 V HN 0.107 nan 8.190 nan 0.000 0.430 186 I N 4.671 125.211 120.570 -0.050 0.000 2.582 186 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 186 I C -0.807 175.279 176.117 -0.051 0.000 1.066 186 I CA -0.925 60.361 61.300 -0.022 0.000 1.053 186 I CB 2.485 40.471 38.000 -0.023 0.000 1.241 186 I HN 0.252 nan 8.210 nan 0.000 0.421 187 V N 6.663 126.563 119.914 -0.023 0.000 2.495 187 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 187 V C -0.222 175.852 176.094 -0.035 0.000 1.031 187 V CA -0.468 61.778 62.300 -0.090 0.000 0.871 187 V CB 2.136 33.847 31.823 -0.186 0.000 0.988 187 V HN 0.461 nan 8.190 nan 0.000 0.432 188 I N 3.645 124.209 120.570 -0.011 0.000 2.382 188 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 188 I C -0.535 175.637 176.117 0.091 0.000 1.007 188 I CA -0.360 60.997 61.300 0.095 0.000 1.142 188 I CB 1.571 39.675 38.000 0.173 0.000 1.289 188 I HN 0.508 nan 8.210 nan 0.000 0.453 189 D N 5.874 126.351 120.400 0.128 0.000 2.365 189 D HA 0.168 4.808 4.640 -0.000 0.000 0.237 189 D C -0.152 176.278 176.300 0.216 0.000 1.190 189 D CA 0.760 54.861 54.000 0.168 0.000 0.867 189 D CB 0.793 41.752 40.800 0.265 0.000 1.050 189 D HN 0.554 nan 8.370 nan 0.000 0.491 190 S N 3.095 118.881 115.700 0.144 0.000 2.911 190 S HA -0.203 4.267 4.470 -0.000 0.000 0.837 190 S C 0.107 174.778 174.600 0.118 0.000 0.825 190 S CA -0.437 57.828 58.200 0.109 0.000 1.489 190 S CB -0.758 62.487 63.200 0.075 0.000 1.063 190 S HN 0.474 nan 8.310 nan 0.000 0.469 191 L N 6.020 127.307 121.223 0.106 0.000 2.667 191 L HA 0.389 4.729 4.340 -0.000 0.000 0.232 191 L C 1.938 178.873 176.870 0.108 0.000 1.138 191 L CA 1.194 56.111 54.840 0.127 0.000 0.921 191 L CB -0.300 41.835 42.059 0.126 0.000 1.180 191 L HN 0.776 nan 8.230 nan 0.000 0.487 192 K N -0.392 120.047 120.400 0.065 0.000 2.044 192 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 192 K C 1.244 177.860 176.600 0.028 0.000 1.049 192 K CA 2.119 58.425 56.287 0.032 0.000 0.927 192 K CB -0.077 32.420 32.500 -0.005 0.000 0.713 192 K HN 0.245 nan 8.250 nan 0.000 0.443 193 N N 0.490 119.189 118.700 -0.002 0.000 2.515 193 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 193 N C 1.458 177.080 175.510 0.187 0.000 1.109 193 N CA 0.933 53.986 53.050 0.005 0.000 0.903 193 N CB 0.400 38.726 38.487 -0.269 0.000 0.969 193 N HN 0.364 nan 8.380 nan 0.000 0.450 194 V N -1.875 118.186 119.914 0.246 0.000 2.500 194 V HA 0.179 4.299 4.120 -0.000 0.000 0.243 194 V C 1.107 177.300 176.094 0.166 0.000 1.039 194 V CA 0.569 63.035 62.300 0.277 0.000 1.053 194 V CB -0.125 31.895 31.823 0.327 0.000 0.695 194 V HN -0.045 nan 8.190 nan 0.000 0.463 208 S N 4.240 119.902 115.700 -0.064 0.000 2.600 208 S HA 0.393 4.863 4.470 -0.000 0.000 0.265 208 S C 0.950 175.519 174.600 -0.052 0.000 1.325 208 S CA -0.442 57.695 58.200 -0.105 0.000 1.002 208 S CB 1.474 64.535 63.200 -0.232 0.000 0.921 208 S HN 0.725 nan 8.310 nan 0.000 0.554 209 R N 0.963 121.443 120.500 -0.033 0.000 2.066 209 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 209 R C 2.610 178.962 176.300 0.086 0.000 1.131 209 R CA 1.369 57.502 56.100 0.055 0.000 0.955 209 R CB -1.216 29.108 30.300 0.041 0.000 0.851 209 R HN 0.868 nan 8.270 nan 0.000 0.432 210 G N 0.783 109.573 108.800 -0.016 0.000 2.440 210 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 210 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 210 G C 1.554 176.500 174.900 0.076 0.000 1.154 210 G CA 0.893 46.033 45.100 0.067 0.000 0.767 210 G HN 0.422 nan 8.290 nan 0.000 0.552 211 A N 0.363 122.998 122.820 -0.308 0.000 1.877 211 A HA 0.042 4.361 4.320 -0.000 0.000 0.216 211 A C 2.195 179.873 177.584 0.156 0.000 1.186 211 A CA 1.643 53.647 52.037 -0.055 0.000 0.620 211 A CB -0.590 18.301 19.000 -0.183 0.000 0.822 211 A HN 0.407 nan 8.150 nan 0.000 0.443 212 F N 1.277 121.233 119.950 0.009 0.000 2.171 212 F HA -0.160 4.367 4.527 0.000 0.000 0.300 212 F C 1.712 177.552 175.800 0.067 0.000 1.090 212 F CA 1.911 59.934 58.000 0.038 0.000 1.293 212 F CB -0.165 38.843 39.000 0.014 0.000 1.013 212 F HN 0.239 nan 8.300 nan 0.000 0.486 213 D N 0.341 120.792 120.400 0.086 0.000 2.144 213 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 213 D C 2.284 178.568 176.300 -0.027 0.000 0.984 213 D CA 1.151 55.164 54.000 0.021 0.000 0.834 213 D CB -0.554 40.317 40.800 0.118 0.000 0.955 213 D HN 0.307 nan 8.370 nan 0.000 0.465 214 L N 0.738 122.002 121.223 0.069 0.000 1.994 214 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 214 L C 2.153 179.017 176.870 -0.010 0.000 1.071 214 L CA 1.259 56.142 54.840 0.071 0.000 0.745 214 L CB -0.597 41.601 42.059 0.232 0.000 0.892 214 L HN 0.009 nan 8.230 nan 0.000 0.431 215 L N -0.823 120.369 121.223 -0.051 0.000 2.043 215 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 215 L C 2.550 179.332 176.870 -0.146 0.000 1.075 215 L CA 1.999 56.784 54.840 -0.091 0.000 0.752 215 L CB -1.575 40.402 42.059 -0.137 0.000 0.891 215 L HN 0.358 nan 8.230 nan 0.000 0.432 216 S N -0.374 115.172 115.700 -0.258 0.000 2.383 216 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 216 S C 1.366 175.910 174.600 -0.093 0.000 1.026 216 S CA 1.235 59.306 58.200 -0.216 0.000 0.981 216 S CB -0.050 62.959 63.200 -0.317 0.000 0.818 216 S HN 0.497 nan 8.310 nan 0.000 0.472 217 D N 0.782 121.140 120.400 -0.069 0.000 2.324 217 D HA 0.197 4.837 4.640 -0.000 0.000 0.212 217 D C 1.776 178.061 176.300 -0.026 0.000 0.984 217 D CA 0.033 54.013 54.000 -0.033 0.000 0.885 217 D CB -0.394 40.386 40.800 -0.034 0.000 0.996 217 D HN 0.259 nan 8.370 nan 0.000 0.505 218 I N 1.755 122.303 120.570 -0.037 0.000 2.118 218 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 218 I C 2.286 178.405 176.117 0.004 0.000 1.070 218 I CA 1.919 63.200 61.300 -0.031 0.000 1.327 218 I CB -0.258 37.722 38.000 -0.034 0.000 1.034 218 I HN 0.038 nan 8.210 nan 0.000 0.405 219 G N -0.171 108.631 108.800 0.003 0.000 2.491 219 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 219 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 219 G C 1.705 176.626 174.900 0.035 0.000 1.180 219 G CA 0.955 46.062 45.100 0.011 0.000 0.774 219 G HN 0.603 nan 8.290 nan 0.000 0.562 220 A N 0.324 123.172 122.820 0.047 0.000 1.898 220 A HA 0.075 4.394 4.320 -0.000 0.000 0.216 220 A C 2.496 180.185 177.584 0.176 0.000 1.181 220 A CA 1.836 53.926 52.037 0.087 0.000 0.620 220 A CB -0.350 18.703 19.000 0.088 0.000 0.819 220 A HN 0.395 nan 8.150 nan 0.000 0.442 221 M N -0.432 119.276 119.600 0.180 0.000 2.080 221 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 221 M C 2.523 179.101 176.300 0.464 0.000 1.068 221 M CA 1.638 57.146 55.300 0.347 0.000 1.109 221 M CB -0.412 32.205 32.600 0.028 0.000 1.342 221 M HN 0.482 nan 8.290 nan 0.000 0.405 222 A N 0.198 123.151 122.820 0.222 0.000 1.873 222 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 222 A C 2.376 180.029 177.584 0.114 0.000 1.186 222 A CA 1.781 53.921 52.037 0.172 0.000 0.616 222 A CB -1.020 18.027 19.000 0.078 0.000 0.823 222 A HN 0.486 nan 8.150 nan 0.000 0.442 223 A N -0.393 122.459 122.820 0.054 0.000 1.908 223 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 223 A C 2.446 179.975 177.584 -0.091 0.000 1.181 223 A CA 2.212 54.213 52.037 -0.061 0.000 0.627 223 A CB -0.914 18.045 19.000 -0.069 0.000 0.818 223 A HN 0.458 nan 8.150 nan 0.000 0.445 224 S N -0.827 114.914 115.700 0.068 0.000 2.368 224 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 224 S C 2.094 176.745 174.600 0.085 0.000 1.030 224 S CA 1.605 59.868 58.200 0.104 0.000 0.999 224 S CB -0.290 62.998 63.200 0.146 0.000 0.844 224 S HN 0.629 nan 8.310 nan 0.000 0.459 225 R N 1.118 121.646 120.500 0.047 0.000 2.115 225 R HA 0.058 4.398 4.340 -0.000 0.000 0.226 225 R C 1.309 177.777 176.300 0.280 0.000 1.100 225 R CA 1.356 57.468 56.100 0.020 0.000 0.980 225 R CB -0.652 29.764 30.300 0.193 0.000 0.875 225 R HN 0.425 nan 8.270 nan 0.000 0.445 226 G N -0.968 107.945 108.800 0.188 0.000 2.131 226 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 226 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 226 G C 0.204 175.236 174.900 0.219 0.000 0.990 226 G CA 0.160 45.362 45.100 0.170 0.000 0.671 226 G HN 0.608 nan 8.290 nan 0.000 0.521 227 C N -1.090 118.317 119.300 0.178 0.000 2.401 227 C HA 0.922 5.382 4.460 -0.000 0.000 0.356 227 C C 0.652 175.639 174.990 -0.005 0.000 1.192 227 C CA -0.987 58.051 59.018 0.033 0.000 2.028 227 C CB 1.829 29.625 27.740 0.093 0.000 2.344 227 C HN 1.046 nan 8.230 nan 0.000 0.525 228 V N 1.906 121.784 119.914 -0.059 0.000 2.495 228 V HA 0.682 4.801 4.120 -0.000 0.000 0.298 228 V C -0.668 175.395 176.094 -0.053 0.000 1.031 228 V CA -0.237 62.036 62.300 -0.046 0.000 0.871 228 V CB 1.788 33.576 31.823 -0.058 0.000 0.988 228 V HN 0.899 nan 8.190 nan 0.000 0.432 229 V N 8.386 128.278 119.914 -0.036 0.000 2.334 229 V HA 0.467 4.587 4.120 -0.000 0.000 0.281 229 V C 0.030 176.092 176.094 -0.052 0.000 1.016 229 V CA -0.339 61.937 62.300 -0.041 0.000 0.832 229 V CB 1.333 33.142 31.823 -0.024 0.000 0.999 229 V HN 0.723 nan 8.190 nan 0.000 0.439 230 I N 4.934 125.452 120.570 -0.086 0.000 2.287 230 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 230 I C 0.583 176.647 176.117 -0.089 0.000 1.069 230 I CA -0.046 61.187 61.300 -0.112 0.000 1.237 230 I CB 0.997 38.880 38.000 -0.196 0.000 1.418 230 I HN 0.624 nan 8.210 nan 0.000 0.481 231 A N 4.620 127.413 122.820 -0.044 0.000 2.304 231 A HA 0.580 4.900 4.320 -0.000 0.000 0.323 231 A C 0.000 177.582 177.584 -0.005 0.000 1.195 231 A CA -0.474 51.561 52.037 -0.003 0.000 0.826 231 A CB 1.371 20.400 19.000 0.048 0.000 1.184 231 A HN 0.584 nan 8.150 nan 0.000 0.496 232 S N 1.225 116.930 115.700 0.009 0.000 2.523 232 S HA 0.478 4.948 4.470 -0.000 0.000 0.275 232 S C -0.659 173.972 174.600 0.052 0.000 1.281 232 S CA -0.205 58.007 58.200 0.020 0.000 1.050 232 S CB 0.291 63.511 63.200 0.033 0.000 0.937 232 S HN 1.144 nan 8.310 nan 0.000 0.492 233 L N 5.521 126.779 121.223 0.057 0.000 2.489 233 L HA 0.516 4.856 4.340 -0.000 0.000 0.257 233 L C -0.887 176.025 176.870 0.069 0.000 1.215 233 L CA -0.201 54.677 54.840 0.064 0.000 0.915 233 L CB 0.801 42.897 42.059 0.062 0.000 1.146 233 L HN 0.709 nan 8.230 nan 0.000 0.494 234 N N 4.860 123.598 118.700 0.063 0.000 2.430 234 N HA 0.387 5.127 4.740 -0.000 0.000 0.265 234 N C -2.341 173.196 175.510 0.046 0.000 1.100 234 N CA -1.369 51.718 53.050 0.062 0.000 0.961 234 N CB 1.062 39.583 38.487 0.056 0.000 1.075 234 N HN 0.329 nan 8.380 nan 0.000 0.478 235 P HA -0.010 nan 4.420 nan 0.000 0.263 235 P C 0.468 177.782 177.300 0.023 0.000 1.276 235 P CA 0.054 63.174 63.100 0.033 0.000 0.986 235 P CB 0.617 32.336 31.700 0.032 0.000 1.105 236 T N 1.671 116.235 114.554 0.018 0.000 2.929 236 T HA -0.059 4.291 4.350 -0.000 0.000 0.271 236 T C 1.020 175.725 174.700 0.008 0.000 1.085 236 T CA 0.965 63.070 62.100 0.008 0.000 1.125 236 T CB -0.150 68.719 68.868 0.002 0.000 0.874 236 T HN 0.351 nan 8.240 nan 0.000 0.494 237 S N 1.359 117.066 115.700 0.012 0.000 2.731 237 S HA 0.073 4.543 4.470 -0.000 0.000 0.249 237 S C 0.724 175.328 174.600 0.008 0.000 1.390 237 S CA -0.443 57.763 58.200 0.010 0.000 0.964 237 S CB -0.125 63.084 63.200 0.015 0.000 0.965 237 S HN 0.700 nan 8.310 nan 0.000 0.579 238 N N 0.610 119.313 118.700 0.006 0.000 2.178 238 N HA -0.055 4.685 4.740 -0.000 0.000 0.222 238 N C -0.179 175.333 175.510 0.004 0.000 1.350 238 N CA 0.077 53.129 53.050 0.004 0.000 0.874 238 N CB 0.058 38.546 38.487 0.003 0.000 1.086 238 N HN 0.571 nan 8.380 nan 0.000 0.452 239 D N -1.021 119.380 120.400 0.001 0.000 2.501 239 D HA 0.142 4.782 4.640 -0.000 0.000 0.226 239 D C -0.771 175.528 176.300 -0.002 0.000 1.198 239 D CA -0.100 53.900 54.000 -0.000 0.000 0.830 239 D CB 0.065 40.863 40.800 -0.003 0.000 1.014 239 D HN 0.335 nan 8.370 nan 0.000 0.496 240 D N -0.542 119.858 120.400 0.000 0.000 2.530 240 D HA 0.180 4.820 4.640 -0.000 0.000 0.282 240 D C 0.424 176.725 176.300 0.001 0.000 1.204 240 D CA -0.345 53.655 54.000 -0.000 0.000 1.093 240 D CB 0.887 41.687 40.800 0.001 0.000 1.154 240 D HN -0.312 nan 8.370 nan 0.000 0.593 241 K N 0.066 120.467 120.400 0.001 0.000 2.706 241 K HA 0.171 4.491 4.320 -0.000 0.000 0.217 241 K C 0.790 177.394 176.600 0.006 0.000 1.019 241 K CA 0.147 56.435 56.287 0.002 0.000 1.181 241 K CB -0.452 32.049 32.500 0.002 0.000 0.940 241 K HN 0.267 nan 8.250 nan 0.000 0.491 242 I N -0.558 120.017 120.570 0.007 0.000 2.716 242 I HA -0.160 4.010 4.170 -0.000 0.000 0.259 242 I C 1.799 177.924 176.117 0.015 0.000 1.172 242 I CA 0.500 61.807 61.300 0.011 0.000 1.478 242 I CB -0.217 37.789 38.000 0.011 0.000 1.104 242 I HN 0.084 nan 8.210 nan 0.000 0.439 243 V N -1.107 118.815 119.914 0.013 0.000 2.515 243 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 243 V C 2.326 178.430 176.094 0.017 0.000 1.058 243 V CA 1.801 64.111 62.300 0.017 0.000 1.064 243 V CB -0.798 31.032 31.823 0.012 0.000 0.675 243 V HN 0.341 nan 8.190 nan 0.000 0.461 244 E N 0.892 121.100 120.200 0.012 0.000 2.110 244 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 244 E C 1.772 178.382 176.600 0.016 0.000 0.988 244 E CA 1.543 57.950 56.400 0.012 0.000 0.804 244 E CB -0.498 29.206 29.700 0.008 0.000 0.745 244 E HN 0.590 nan 8.360 nan 0.000 0.458 245 L N -0.663 120.571 121.223 0.018 0.000 2.156 245 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 245 L C 2.340 179.226 176.870 0.027 0.000 1.095 245 L CA 0.822 55.675 54.840 0.022 0.000 0.770 245 L CB -0.549 41.523 42.059 0.022 0.000 0.914 245 L HN 0.067 nan 8.230 nan 0.000 0.439 246 V N -0.412 119.519 119.914 0.029 0.000 2.323 246 V HA -0.273 3.847 4.120 -0.000 0.000 0.244 246 V C 2.531 178.645 176.094 0.034 0.000 1.041 246 V CA 1.668 63.989 62.300 0.035 0.000 1.025 246 V CB -0.522 31.323 31.823 0.036 0.000 0.656 246 V HN 0.467 nan 8.190 nan 0.000 0.451 247 K N -0.174 120.244 120.400 0.030 0.000 2.211 247 K HA -0.253 4.067 4.320 -0.000 0.000 0.204 247 K C 2.012 178.626 176.600 0.023 0.000 1.047 247 K CA 1.715 58.019 56.287 0.028 0.000 0.935 247 K CB 0.040 32.554 32.500 0.023 0.000 0.728 247 K HN 0.407 nan 8.250 nan 0.000 0.452 248 E N 0.213 120.427 120.200 0.023 0.000 2.028 248 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 248 E C 1.681 178.296 176.600 0.025 0.000 0.984 248 E CA 1.324 57.737 56.400 0.021 0.000 0.800 248 E CB -0.185 29.527 29.700 0.021 0.000 0.758 248 E HN 0.390 nan 8.360 nan 0.000 0.448 249 A N -0.139 122.700 122.820 0.031 0.000 2.178 249 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 249 A C 2.132 179.734 177.584 0.030 0.000 1.157 249 A CA 1.590 53.649 52.037 0.036 0.000 0.689 249 A CB -0.297 18.731 19.000 0.047 0.000 0.787 249 A HN 0.156 nan 8.150 nan 0.000 0.465 250 S N -0.803 114.913 115.700 0.028 0.000 2.427 250 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 250 S C 1.970 176.579 174.600 0.015 0.000 1.047 250 S CA 0.468 58.683 58.200 0.024 0.000 0.953 250 S CB -0.160 63.058 63.200 0.030 0.000 0.824 250 S HN 0.654 nan 8.310 nan 0.000 0.502 251 R N 1.131 121.639 120.500 0.012 0.000 2.152 251 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 251 R C 2.515 178.816 176.300 0.001 0.000 1.117 251 R CA 1.262 57.364 56.100 0.003 0.000 0.981 251 R CB -0.394 29.907 30.300 0.002 0.000 0.870 251 R HN 0.319 nan 8.270 nan 0.000 0.451 252 S N 1.016 116.720 115.700 0.007 0.000 2.371 252 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 252 S C 1.274 175.874 174.600 0.000 0.000 1.029 252 S CA 1.211 59.415 58.200 0.007 0.000 0.978 252 S CB 0.010 63.220 63.200 0.017 0.000 0.833 252 S HN 0.274 nan 8.310 nan 0.000 0.466 253 N N 0.830 119.529 118.700 -0.001 0.000 2.280 253 N HA 0.316 5.056 4.740 -0.000 0.000 0.192 253 N C -0.576 174.929 175.510 -0.009 0.000 1.109 253 N CA 0.008 53.051 53.050 -0.011 0.000 0.855 253 N CB 0.685 39.161 38.487 -0.018 0.000 0.974 253 N HN 0.166 nan 8.380 nan 0.000 0.482 254 S N -1.460 114.236 115.700 -0.006 0.000 2.621 254 S HA 0.363 4.833 4.470 -0.000 0.000 0.302 254 S C 0.980 175.568 174.600 -0.020 0.000 1.093 254 S CA -0.604 57.590 58.200 -0.009 0.000 1.017 254 S CB 1.967 65.165 63.200 -0.004 0.000 1.077 254 S HN 0.070 nan 8.310 nan 0.000 0.517 255 T N 1.328 115.867 114.554 -0.024 0.000 3.010 255 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 255 T C 0.313 174.983 174.700 -0.049 0.000 1.047 255 T CA 0.469 62.543 62.100 -0.043 0.000 1.140 255 T CB 0.155 68.998 68.868 -0.042 0.000 0.885 255 T HN 0.455 nan 8.240 nan 0.000 0.464 256 S N 0.250 115.934 115.700 -0.026 0.000 2.569 256 S HA 0.681 5.151 4.470 -0.000 0.000 0.280 256 S C -1.487 173.107 174.600 -0.009 0.000 1.111 256 S CA -0.747 57.441 58.200 -0.020 0.000 0.887 256 S CB 2.185 65.393 63.200 0.013 0.000 1.095 256 S HN 0.175 nan 8.310 nan 0.000 0.476 257 L N 2.415 123.631 121.223 -0.012 0.000 2.362 257 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 257 L C -1.558 175.317 176.870 0.009 0.000 1.002 257 L CA -0.750 54.092 54.840 0.002 0.000 0.818 257 L CB 1.889 43.950 42.059 0.003 0.000 1.298 257 L HN 0.463 nan 8.230 nan 0.000 0.420 258 V N 5.300 125.236 119.914 0.036 0.000 2.447 258 V HA 0.456 4.576 4.120 -0.000 0.000 0.292 258 V C -0.221 175.993 176.094 0.200 0.000 1.021 258 V CA -0.470 61.875 62.300 0.075 0.000 0.850 258 V CB 1.736 33.557 31.823 -0.003 0.000 1.005 258 V HN 0.585 nan 8.190 nan 0.000 0.426 259 I N 1.971 122.685 120.570 0.240 0.000 2.689 259 I HA 0.830 5.000 4.170 -0.000 0.000 0.299 259 I C 0.382 176.611 176.117 0.187 0.000 1.059 259 I CA -0.591 60.856 61.300 0.245 0.000 1.055 259 I CB 2.488 40.543 38.000 0.092 0.000 1.243 259 I HN 0.561 nan 8.210 nan 0.000 0.425 260 S N 2.894 118.538 115.700 -0.094 0.000 2.593 260 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 260 S C 0.313 174.708 174.600 -0.341 0.000 1.334 260 S CA 0.033 57.842 58.200 -0.652 0.000 1.015 260 S CB 1.107 63.785 63.200 -0.871 0.000 0.912 260 S HN 0.916 nan 8.310 nan 0.000 0.541 261 T N -1.713 112.616 114.554 -0.376 0.000 2.762 261 T HA 0.466 4.816 4.350 -0.000 0.000 0.272 261 T C 0.061 174.652 174.700 -0.181 0.000 0.982 261 T CA -0.668 61.310 62.100 -0.204 0.000 1.013 261 T CB 0.435 69.216 68.868 -0.145 0.000 1.309 261 T HN 0.386 nan 8.240 nan 0.000 0.572 262 D N 0.254 120.585 120.400 -0.114 0.000 2.117 262 D HA 0.033 4.673 4.640 -0.000 0.000 0.198 262 D C 0.830 177.078 176.300 -0.086 0.000 0.982 262 D CA 0.772 54.721 54.000 -0.086 0.000 0.828 262 D CB -0.591 40.176 40.800 -0.055 0.000 0.967 262 D HN 0.350 nan 8.370 nan 0.000 0.464 263 V N 2.534 122.396 119.914 -0.086 0.000 2.555 263 V HA 0.024 4.144 4.120 -0.000 0.000 0.286 263 V C 0.191 176.228 176.094 -0.095 0.000 1.044 263 V CA -0.532 61.728 62.300 -0.066 0.000 1.026 263 V CB 0.981 32.781 31.823 -0.039 0.000 0.981 263 V HN -0.037 nan 8.190 nan 0.000 0.480 264 D N 3.626 123.993 120.400 -0.056 0.000 2.455 264 D HA 0.376 5.016 4.640 -0.000 0.000 0.241 264 D C 1.220 177.509 176.300 -0.017 0.000 1.138 264 D CA 1.640 55.614 54.000 -0.044 0.000 0.877 264 D CB 1.032 41.838 40.800 0.010 0.000 1.187 264 D HN 0.931 nan 8.370 nan 0.000 0.451 265 G N 2.273 111.058 108.800 -0.025 0.000 2.212 265 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.266 265 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.266 265 G C 0.407 175.350 174.900 0.071 0.000 0.978 265 G CA 0.458 45.600 45.100 0.070 0.000 0.632 265 G HN 0.586 nan 8.290 nan 0.000 0.537 266 E N -0.375 119.761 120.200 -0.107 0.000 2.216 266 E HA 0.565 4.915 4.350 -0.000 0.000 0.279 266 E C -0.650 175.792 176.600 -0.263 0.000 0.997 266 E CA -1.066 55.303 56.400 -0.051 0.000 0.817 266 E CB 0.694 30.372 29.700 -0.036 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 1.764 123.050 121.300 -0.022 0.000 2.950 267 W HA 0.358 5.018 4.660 -0.000 0.000 0.340 267 W C -0.486 175.992 176.519 -0.068 0.000 1.139 267 W CA -0.631 56.690 57.345 -0.039 0.000 1.188 267 W CB 1.538 30.973 29.460 -0.042 0.000 1.426 267 W HN 0.391 nan 8.180 nan 0.000 0.531 268 Q N 0.990 120.879 119.800 0.149 0.000 2.312 268 Q HA 0.644 4.984 4.340 -0.000 0.000 0.263 268 Q C -1.252 174.720 176.000 -0.047 0.000 0.995 268 Q CA -0.691 55.114 55.803 0.004 0.000 0.853 268 Q CB 2.152 30.884 28.738 -0.011 0.000 1.300 268 Q HN 0.350 nan 8.270 nan 0.000 0.448 269 V N 4.855 124.625 119.914 -0.240 0.000 2.334 269 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 269 V C -0.956 175.004 176.094 -0.223 0.000 1.016 269 V CA -0.703 61.433 62.300 -0.274 0.000 0.832 269 V CB 1.059 32.553 31.823 -0.547 0.000 0.999 269 V HN 0.596 nan 8.190 nan 0.000 0.439 270 L N 4.981 126.142 121.223 -0.105 0.000 2.276 270 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 270 L C 0.479 177.305 176.870 -0.072 0.000 1.024 270 L CA 0.391 55.186 54.840 -0.076 0.000 0.826 270 L CB 1.555 43.586 42.059 -0.047 0.000 1.211 270 L HN 0.590 nan 8.230 nan 0.000 0.422 271 T N 3.043 117.543 114.554 -0.090 0.000 2.797 271 T HA 0.502 4.852 4.350 -0.000 0.000 0.279 271 T C 0.166 174.750 174.700 -0.193 0.000 0.991 271 T CA -0.721 61.301 62.100 -0.129 0.000 0.979 271 T CB 1.171 69.950 68.868 -0.149 0.000 0.943 271 T HN 0.325 nan 8.240 nan 0.000 0.444 272 R N 1.941 122.325 120.500 -0.194 0.000 2.196 272 R HA 0.267 4.607 4.340 -0.000 0.000 0.340 272 R C 1.465 177.544 176.300 -0.368 0.000 1.043 272 R CA -0.253 55.719 56.100 -0.214 0.000 0.883 272 R CB 0.467 30.685 30.300 -0.136 0.000 1.078 272 R HN 0.808 nan 8.270 nan 0.000 0.462 273 T N -0.802 113.445 114.554 -0.513 0.000 3.113 273 T HA 0.205 4.555 4.350 -0.000 0.000 0.256 273 T C 0.873 175.284 174.700 -0.481 0.000 1.131 273 T CA 0.286 61.862 62.100 -0.872 0.000 1.074 273 T CB 0.334 68.571 68.868 -1.051 0.000 0.944 273 T HN 0.689 nan 8.240 nan 0.000 0.516 274 G N 0.472 109.110 108.800 -0.269 0.000 2.350 274 G HA2 0.215 4.175 3.960 -0.000 0.000 0.304 274 G HA3 0.215 4.175 3.960 -0.000 0.000 0.304 274 G C -1.495 173.354 174.900 -0.086 0.000 1.421 274 G CA -0.957 44.051 45.100 -0.154 0.000 0.934 274 G HN 0.312 nan 8.290 nan 0.000 0.632 275 E N 0.138 120.307 120.200 -0.052 0.000 2.752 275 E HA 0.330 4.680 4.350 -0.000 0.000 0.241 275 E C 1.554 178.155 176.600 0.002 0.000 1.016 275 E CA 1.474 57.865 56.400 -0.016 0.000 0.952 275 E CB -0.352 29.348 29.700 0.001 0.000 0.921 275 E HN 2.257 nan 8.360 nan 0.000 0.515 276 G N 3.947 112.756 108.800 0.014 0.000 2.196 276 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 276 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 276 G C 0.351 175.270 174.900 0.031 0.000 0.975 276 G CA 0.610 45.732 45.100 0.037 0.000 0.648 276 G HN 0.475 nan 8.290 nan 0.000 0.538 277 L N -0.591 120.637 121.223 0.008 0.000 2.479 277 L HA 0.429 4.769 4.340 -0.000 0.000 0.249 277 L C 1.206 178.080 176.870 0.006 0.000 1.178 277 L CA -0.771 54.086 54.840 0.028 0.000 0.811 277 L CB 0.410 42.478 42.059 0.014 0.000 1.187 277 L HN 0.244 nan 8.230 nan 0.000 0.480 278 Q N 0.445 120.267 119.800 0.035 0.000 2.352 278 Q HA 0.130 4.470 4.340 -0.000 0.000 0.260 278 Q C -0.791 175.181 176.000 -0.048 0.000 0.976 278 Q CA -0.071 55.742 55.803 0.016 0.000 0.881 278 Q CB 0.770 29.546 28.738 0.062 0.000 1.235 278 Q HN 0.352 nan 8.270 nan 0.000 0.419 279 R N 3.182 123.656 120.500 -0.044 0.000 2.297 279 R HA 0.386 4.726 4.340 -0.000 0.000 0.308 279 R C -0.578 175.691 176.300 -0.052 0.000 1.029 279 R CA -0.365 55.689 56.100 -0.076 0.000 0.929 279 R CB 0.665 30.932 30.300 -0.055 0.000 1.046 279 R HN 0.532 nan 8.270 nan 0.000 0.461 280 L N 0.990 122.167 121.223 -0.076 0.000 2.352 280 L HA 0.544 4.884 4.340 -0.000 0.000 0.269 280 L C 0.399 177.264 176.870 -0.007 0.000 1.034 280 L CA -0.682 54.149 54.840 -0.015 0.000 0.806 280 L CB 1.998 44.063 42.059 0.010 0.000 1.244 280 L HN 0.553 nan 8.230 nan 0.000 0.447 281 T N 0.869 115.441 114.554 0.030 0.000 2.971 281 T HA 0.512 4.862 4.350 -0.000 0.000 0.304 281 T C -1.203 173.526 174.700 0.048 0.000 1.038 281 T CA -0.521 61.575 62.100 -0.006 0.000 1.007 281 T CB 0.732 69.591 68.868 -0.016 0.000 1.055 281 T HN 0.845 nan 8.240 nan 0.000 0.451 282 H N 0.985 119.997 119.070 -0.098 0.000 3.008 282 H HA 0.633 5.189 4.556 -0.000 0.000 0.354 282 H C -1.369 173.897 175.328 -0.104 0.000 1.252 282 H CA -0.658 55.304 56.048 -0.143 0.000 1.117 282 H CB 1.570 31.061 29.762 -0.453 0.000 1.857 282 H HN 0.530 nan 8.280 nan 0.000 0.547 283 T N 1.105 115.667 114.554 0.013 0.000 2.943 283 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 283 T C -0.870 173.899 174.700 0.116 0.000 1.015 283 T CA -0.577 61.537 62.100 0.022 0.000 1.042 283 T CB 0.731 69.640 68.868 0.067 0.000 1.055 283 T HN 0.315 nan 8.240 nan 0.000 0.500 284 L N 3.488 124.788 121.223 0.129 0.000 2.410 284 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 284 L C -0.889 176.099 176.870 0.195 0.000 0.983 284 L CA -0.522 54.429 54.840 0.185 0.000 0.822 284 L CB 2.139 44.306 42.059 0.179 0.000 1.285 284 L HN 0.503 nan 8.230 nan 0.000 0.409 285 Q N 2.252 122.156 119.800 0.172 0.000 2.316 285 Q HA 0.753 5.093 4.340 -0.000 0.000 0.264 285 Q C -0.302 175.705 176.000 0.011 0.000 0.987 285 Q CA -0.455 55.451 55.803 0.172 0.000 0.852 285 Q CB 2.183 31.076 28.738 0.259 0.000 1.287 285 Q HN 0.729 nan 8.270 nan 0.000 0.448 286 T N -1.725 112.814 114.554 -0.025 0.000 2.883 286 T HA 0.871 5.221 4.350 -0.000 0.000 0.296 286 T C -0.428 174.162 174.700 -0.183 0.000 1.117 286 T CA -0.729 61.207 62.100 -0.273 0.000 1.006 286 T CB 1.843 70.634 68.868 -0.128 0.000 1.191 286 T HN 0.554 nan 8.240 nan 0.000 0.508 287 S N 0.281 115.822 115.700 -0.266 0.000 2.570 287 S HA 0.667 5.137 4.470 -0.000 0.000 0.270 287 S C -1.790 172.732 174.600 -0.130 0.000 1.149 287 S CA -0.982 57.197 58.200 -0.035 0.000 0.837 287 S CB 0.835 64.181 63.200 0.245 0.000 1.124 287 S HN 0.727 nan 8.310 nan 0.000 0.465 288 Y N 0.541 120.883 120.300 0.070 0.000 2.376 288 Y HA 0.724 5.274 4.550 -0.000 0.000 0.325 288 Y C 1.222 177.148 175.900 0.043 0.000 1.199 288 Y CA 0.672 58.802 58.100 0.050 0.000 1.206 288 Y CB 1.706 40.195 38.460 0.049 0.000 1.229 288 Y HN 1.123 nan 8.280 nan 0.000 0.480 289 G N 0.351 109.276 108.800 0.209 0.000 3.211 289 G HA2 0.269 4.229 3.960 -0.000 0.000 0.167 289 G HA3 0.269 4.229 3.960 -0.000 0.000 0.167 289 G C -1.102 173.830 174.900 0.053 0.000 1.212 289 G CA -0.742 44.420 45.100 0.103 0.000 0.928 289 G HN 0.512 nan 8.290 nan 0.000 0.607 290 E N 0.040 120.217 120.200 -0.039 0.000 2.383 290 E HA 0.202 4.552 4.350 -0.000 0.000 0.264 290 E C -0.225 176.281 176.600 -0.157 0.000 1.050 290 E CA -0.326 55.945 56.400 -0.216 0.000 0.896 290 E CB 0.145 29.619 29.700 -0.377 0.000 0.982 290 E HN 0.525 nan 8.360 nan 0.000 0.424 291 H N 1.968 121.060 119.070 0.037 0.000 2.713 291 H HA -0.171 4.385 4.556 -0.000 0.000 0.311 291 H C 0.245 175.604 175.328 0.050 0.000 1.175 291 H CA 0.826 56.890 56.048 0.028 0.000 1.143 291 H CB -2.139 27.635 29.762 0.019 0.000 1.434 291 H HN 0.577 nan 8.280 nan 0.000 0.418 292 S N -2.800 112.988 115.700 0.147 0.000 3.445 292 S HA -0.185 4.285 4.470 -0.000 0.000 0.319 292 S C 0.811 175.598 174.600 0.312 0.000 1.209 292 S CA 0.722 59.053 58.200 0.218 0.000 0.934 292 S CB -1.136 62.132 63.200 0.112 0.000 0.999 292 S HN 0.402 nan 8.310 nan 0.000 0.582 293 V N 1.923 121.963 119.914 0.210 0.000 2.470 293 V HA 0.269 4.388 4.120 -0.000 0.000 0.276 293 V C 0.383 176.533 176.094 0.095 0.000 1.040 293 V CA -0.182 62.197 62.300 0.131 0.000 1.008 293 V CB 1.025 32.902 31.823 0.090 0.000 0.990 293 V HN 0.424 nan 8.190 nan 0.000 0.477 294 L N 6.073 127.292 121.223 -0.006 0.000 2.350 294 L HA 0.562 4.902 4.340 -0.000 0.000 0.275 294 L C 0.342 177.124 176.870 -0.147 0.000 1.099 294 L CA 0.885 55.608 54.840 -0.195 0.000 0.808 294 L CB 1.702 43.569 42.059 -0.320 0.000 1.149 294 L HN 0.707 nan 8.230 nan 0.000 0.442 295 T N 5.618 120.064 114.554 -0.180 0.000 2.848 295 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 295 T C -0.301 174.248 174.700 -0.252 0.000 0.995 295 T CA -0.239 61.782 62.100 -0.132 0.000 0.970 295 T CB 0.955 69.806 68.868 -0.029 0.000 0.976 295 T HN 0.383 nan 8.240 nan 0.000 0.441 296 I N 4.100 124.596 120.570 -0.125 0.000 2.304 296 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 296 I C 0.212 176.342 176.117 0.021 0.000 1.018 296 I CA -0.910 60.341 61.300 -0.083 0.000 1.260 296 I CB 0.514 38.581 38.000 0.112 0.000 1.390 296 I HN 0.526 nan 8.210 nan 0.000 0.475 297 H N 5.693 124.826 119.070 0.106 0.000 2.975 297 H HA 0.088 4.644 4.556 -0.000 0.000 0.303 297 H C 0.764 176.108 175.328 0.026 0.000 1.023 297 H CA -0.026 56.061 56.048 0.066 0.000 1.473 297 H CB 0.616 30.410 29.762 0.053 0.000 1.498 297 H HN 0.598 nan 8.280 nan 0.000 0.549 298 T N 1.720 116.318 114.554 0.073 0.000 3.000 298 T HA -0.040 4.310 4.350 -0.000 0.000 0.233 298 T C 1.312 175.980 174.700 -0.054 0.000 1.036 298 T CA 0.401 62.428 62.100 -0.120 0.000 1.333 298 T CB 0.153 68.864 68.868 -0.262 0.000 1.048 298 T HN 0.505 nan 8.240 nan 0.000 0.425 299 S N 0.000 115.671 115.700 -0.048 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 299 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517