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 1rjz_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.671 174.900 -0.382 0.000 0.946 1 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 2 P HA 0.571 nan 4.420 nan 0.000 0.284 2 P C -1.345 175.526 177.300 -0.715 0.000 1.292 2 P CA -0.212 62.653 63.100 -0.390 0.000 0.800 2 P CB 1.657 33.258 31.700 -0.164 0.000 1.188 3 H N -1.602 117.476 119.070 0.014 0.000 3.046 3 H HA 0.443 4.999 4.556 -0.002 0.000 0.361 3 H C -0.659 174.703 175.328 0.056 0.000 1.235 3 H CA -0.457 55.605 56.048 0.023 0.000 1.146 3 H CB 1.955 31.719 29.762 0.003 0.000 1.859 3 H HN 0.513 nan 8.280 nan 0.000 0.548 4 S N 1.356 117.180 115.700 0.206 0.000 2.548 4 S HA 0.493 4.962 4.470 -0.002 0.000 0.276 4 S C -1.303 173.403 174.600 0.177 0.000 1.129 4 S CA -0.892 57.424 58.200 0.194 0.000 0.931 4 S CB 2.172 65.499 63.200 0.213 0.000 1.068 4 S HN 0.368 nan 8.310 nan 0.000 0.480 5 L N 2.989 124.333 121.223 0.203 0.000 2.353 5 L HA 0.765 5.104 4.340 -0.002 0.000 0.270 5 L C -1.136 175.885 176.870 0.252 0.000 1.003 5 L CA -0.291 54.660 54.840 0.187 0.000 0.862 5 L CB 0.568 42.785 42.059 0.263 0.000 1.221 5 L HN 0.869 nan 8.230 nan 0.000 0.430 6 R N 3.738 124.370 120.500 0.219 0.000 2.621 6 R HA 0.593 4.932 4.340 -0.002 0.000 0.284 6 R C -1.673 174.815 176.300 0.313 0.000 0.998 6 R CA -0.564 55.752 56.100 0.359 0.000 0.895 6 R CB 1.047 31.621 30.300 0.457 0.000 1.195 6 R HN 0.335 nan 8.270 nan 0.000 0.450 7 Y N 1.685 122.284 120.300 0.498 0.000 2.320 7 Y HA 0.443 4.992 4.550 -0.002 0.000 0.334 7 Y C -0.419 175.807 175.900 0.543 0.000 1.055 7 Y CA -0.683 57.688 58.100 0.451 0.000 1.143 7 Y CB 0.994 39.612 38.460 0.263 0.000 1.193 7 Y HN 0.436 nan 8.280 nan 0.000 0.477 8 F N 3.098 123.237 119.950 0.314 0.000 2.332 8 F HA 0.466 4.992 4.527 -0.001 0.000 0.368 8 F C -0.342 175.530 175.800 0.120 0.000 1.110 8 F CA -1.325 56.819 58.000 0.240 0.000 1.087 8 F CB 0.594 39.806 39.000 0.355 0.000 1.235 8 F HN 0.089 nan 8.300 nan 0.000 0.470 9 V N 2.347 122.364 119.914 0.171 0.000 2.547 9 V HA 0.739 4.858 4.120 -0.002 0.000 0.299 9 V C -0.024 176.084 176.094 0.023 0.000 1.040 9 V CA -0.592 61.692 62.300 -0.027 0.000 0.913 9 V CB 1.953 33.713 31.823 -0.105 0.000 0.992 9 V HN 0.690 nan 8.190 nan 0.000 0.449 10 T N 2.447 116.922 114.554 -0.133 0.000 2.933 10 T HA 0.788 5.137 4.350 -0.002 0.000 0.305 10 T C -0.682 174.068 174.700 0.083 0.000 1.092 10 T CA -0.428 61.709 62.100 0.061 0.000 1.008 10 T CB 1.872 70.769 68.868 0.048 0.000 1.102 10 T HN 1.099 nan 8.240 nan 0.000 0.469 11 A N 2.073 125.109 122.820 0.360 0.000 2.402 11 A HA 0.726 5.045 4.320 -0.002 0.000 0.291 11 A C -1.118 176.649 177.584 0.305 0.000 1.051 11 A CA -0.622 51.686 52.037 0.451 0.000 0.716 11 A CB 1.162 20.652 19.000 0.816 0.000 1.223 11 A HN 0.661 nan 8.150 nan 0.000 0.425 12 V N 3.025 123.067 119.914 0.214 0.000 2.350 12 V HA 0.474 4.593 4.120 -0.002 0.000 0.285 12 V C 0.747 176.921 176.094 0.133 0.000 1.014 12 V CA -0.315 62.073 62.300 0.147 0.000 0.831 12 V CB 1.242 33.119 31.823 0.090 0.000 1.000 12 V HN 1.080 nan 8.190 nan 0.000 0.433 13 S N 5.317 121.100 115.700 0.139 0.000 2.579 13 S HA 0.485 4.954 4.470 -0.002 0.000 0.275 13 S C 0.112 174.757 174.600 0.075 0.000 1.345 13 S CA -0.501 57.771 58.200 0.120 0.000 1.031 13 S CB 0.626 63.917 63.200 0.151 0.000 0.892 13 S HN 0.740 nan 8.310 nan 0.000 0.529 14 R N 1.255 121.792 120.500 0.062 0.000 2.655 14 R HA 0.273 4.612 4.340 -0.002 0.000 0.261 14 R C -3.073 173.247 176.300 0.033 0.000 1.624 14 R CA -1.493 54.629 56.100 0.037 0.000 1.655 14 R CB 0.857 31.176 30.300 0.032 0.000 1.356 14 R HN 0.461 nan 8.270 nan 0.000 0.684 15 P HA -0.152 nan 4.420 nan 0.000 0.255 15 P C 0.966 178.279 177.300 0.022 0.000 1.151 15 P CA 1.783 64.903 63.100 0.034 0.000 0.767 15 P CB 0.622 32.345 31.700 0.039 0.000 0.736 16 G N 3.283 112.094 108.800 0.020 0.000 3.757 16 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.215 16 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.215 16 G C 0.986 175.893 174.900 0.011 0.000 1.411 16 G CA 0.133 45.241 45.100 0.013 0.000 0.896 16 G HN 0.490 nan 8.290 nan 0.000 0.581 17 L N 2.519 123.748 121.223 0.011 0.000 2.661 17 L HA 0.304 4.643 4.340 -0.002 0.000 0.236 17 L C 1.720 178.597 176.870 0.011 0.000 1.176 17 L CA 1.226 56.072 54.840 0.009 0.000 0.836 17 L CB -1.235 40.829 42.059 0.008 0.000 0.960 17 L HN 1.628 nan 8.230 nan 0.000 0.455 18 G N -0.887 107.922 108.800 0.015 0.000 2.331 18 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.479 18 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.479 18 G C -0.932 173.984 174.900 0.025 0.000 1.262 18 G CA -0.915 44.195 45.100 0.016 0.000 1.029 18 G HN -0.058 nan 8.290 nan 0.000 0.487 19 E N 0.804 121.020 120.200 0.026 0.000 2.390 19 E HA 0.374 4.723 4.350 -0.002 0.000 0.261 19 E C -2.053 174.582 176.600 0.057 0.000 1.076 19 E CA -1.112 55.310 56.400 0.037 0.000 0.905 19 E CB 0.434 30.151 29.700 0.029 0.000 0.984 19 E HN 0.211 nan 8.360 nan 0.000 0.427 20 P HA -0.023 nan 4.420 nan 0.000 0.264 20 P C -0.119 177.265 177.300 0.140 0.000 1.193 20 P CA 0.178 63.348 63.100 0.117 0.000 0.763 20 P CB 0.372 32.163 31.700 0.151 0.000 0.810 21 R N 4.087 124.664 120.500 0.129 0.000 2.343 21 R HA 0.220 4.559 4.340 -0.002 0.000 0.326 21 R C -0.975 175.447 176.300 0.202 0.000 1.055 21 R CA -0.130 56.043 56.100 0.122 0.000 0.961 21 R CB -1.078 29.264 30.300 0.070 0.000 0.978 21 R HN 0.406 nan 8.270 nan 0.000 0.443 22 F N 5.489 125.467 119.950 0.046 0.000 2.443 22 F HA 0.556 5.082 4.527 -0.002 0.000 0.335 22 F C -0.548 175.289 175.800 0.062 0.000 1.104 22 F CA -0.958 57.074 58.000 0.053 0.000 1.013 22 F CB 0.992 40.020 39.000 0.047 0.000 1.136 22 F HN 0.373 nan 8.300 nan 0.000 0.470 23 I N 4.725 124.905 120.570 -0.651 0.000 2.586 23 I HA 0.205 4.374 4.170 -0.002 0.000 0.288 23 I C -1.077 174.698 176.117 -0.569 0.000 1.147 23 I CA -0.546 60.497 61.300 -0.427 0.000 1.047 23 I CB 2.056 39.947 38.000 -0.180 0.000 1.244 23 I HN 0.506 nan 8.210 nan 0.000 0.429 24 S N 5.754 121.237 115.700 -0.363 0.000 2.530 24 S HA 0.658 5.127 4.470 -0.002 0.000 0.322 24 S C -0.871 173.773 174.600 0.073 0.000 1.085 24 S CA -0.429 57.660 58.200 -0.186 0.000 1.096 24 S CB 1.082 64.172 63.200 -0.183 0.000 0.988 24 S HN 0.309 nan 8.310 nan 0.000 0.466 25 V N 4.597 124.556 119.914 0.074 0.000 2.417 25 V HA 0.695 4.814 4.120 -0.002 0.000 0.291 25 V C 0.887 176.903 176.094 -0.131 0.000 1.024 25 V CA -0.534 61.723 62.300 -0.072 0.000 0.861 25 V CB 1.544 33.229 31.823 -0.229 0.000 0.985 25 V HN 0.925 nan 8.190 nan 0.000 0.436 26 G N 3.517 112.134 108.800 -0.305 0.000 2.356 26 G HA2 0.616 4.575 3.960 -0.002 0.000 0.322 26 G HA3 0.616 4.575 3.960 -0.002 0.000 0.322 26 G C -1.503 173.235 174.900 -0.270 0.000 1.125 26 G CA -0.253 44.600 45.100 -0.411 0.000 0.885 26 G HN 0.544 nan 8.290 nan 0.000 0.467 27 Y N 0.739 121.122 120.300 0.138 0.000 2.391 27 Y HA 0.467 5.017 4.550 -0.001 0.000 0.341 27 Y C -0.119 175.799 175.900 0.031 0.000 0.965 27 Y CA -0.883 57.296 58.100 0.132 0.000 1.067 27 Y CB 2.865 41.271 38.460 -0.090 0.000 1.199 27 Y HN 0.330 nan 8.280 nan 0.000 0.450 28 V N 3.638 123.635 119.914 0.138 0.000 2.384 28 V HA 0.199 4.318 4.120 -0.002 0.000 0.287 28 V C -0.647 175.531 176.094 0.139 0.000 1.020 28 V CA -1.070 61.227 62.300 -0.005 0.000 0.850 28 V CB 1.242 32.992 31.823 -0.121 0.000 0.987 28 V HN 0.894 nan 8.190 nan 0.000 0.436 29 D N 4.943 125.423 120.400 0.134 0.000 2.740 29 D HA -0.193 4.446 4.640 -0.002 0.000 0.231 29 D C 0.495 176.864 176.300 0.115 0.000 1.194 29 D CA 0.871 54.952 54.000 0.134 0.000 0.673 29 D CB -0.792 40.105 40.800 0.162 0.000 0.995 29 D HN 0.881 nan 8.370 nan 0.000 0.411 30 N N -0.848 117.891 118.700 0.066 0.000 2.705 30 N HA -0.208 4.531 4.740 -0.002 0.000 0.255 30 N C -0.739 174.864 175.510 0.155 0.000 1.008 30 N CA 1.391 54.421 53.050 -0.033 0.000 0.742 30 N CB -1.169 37.275 38.487 -0.071 0.000 0.906 30 N HN 0.351 nan 8.380 nan 0.000 0.541 31 T N 0.137 114.895 114.554 0.341 0.000 3.355 31 T HA 0.094 4.443 4.350 -0.002 0.000 0.324 31 T C -0.194 174.753 174.700 0.412 0.000 0.932 31 T CA -0.608 61.726 62.100 0.389 0.000 1.032 31 T CB 1.856 70.938 68.868 0.358 0.000 1.027 31 T HN 0.180 nan 8.240 nan 0.000 0.456 32 E N 2.667 123.054 120.200 0.313 0.000 2.606 32 E HA 0.037 4.386 4.350 -0.002 0.000 0.248 32 E C 0.220 176.841 176.600 0.035 0.000 1.005 32 E CA 0.283 56.656 56.400 -0.044 0.000 0.946 32 E CB 0.241 29.849 29.700 -0.153 0.000 0.928 32 E HN 0.638 nan 8.360 nan 0.000 0.494 33 F N 3.790 123.574 119.950 -0.277 0.000 2.752 33 F HA 0.239 4.765 4.527 -0.002 0.000 0.310 33 F C -0.253 175.368 175.800 -0.298 0.000 1.097 33 F CA -0.409 57.347 58.000 -0.407 0.000 1.238 33 F CB 0.110 38.756 39.000 -0.590 0.000 1.061 33 F HN 0.088 nan 8.300 nan 0.000 0.591 34 V N -0.572 118.832 119.914 -0.850 0.000 3.120 34 V HA 0.757 4.876 4.120 -0.002 0.000 0.303 34 V C -1.048 174.929 176.094 -0.195 0.000 1.238 34 V CA -1.175 60.810 62.300 -0.525 0.000 1.008 34 V CB 1.993 33.303 31.823 -0.856 0.000 1.064 34 V HN 0.513 nan 8.190 nan 0.000 0.434 35 R N 2.429 123.025 120.500 0.158 0.000 2.594 35 R HA 0.676 5.015 4.340 -0.002 0.000 0.265 35 R C -2.620 173.804 176.300 0.206 0.000 1.070 35 R CA -0.521 55.688 56.100 0.181 0.000 0.909 35 R CB 2.321 32.608 30.300 -0.022 0.000 1.243 35 R HN 0.961 nan 8.270 nan 0.000 0.455 36 F N 2.918 122.744 119.950 -0.206 0.000 2.563 36 F HA 0.543 5.069 4.527 -0.001 0.000 0.316 36 F C -1.394 174.255 175.800 -0.251 0.000 1.076 36 F CA -0.493 57.260 58.000 -0.412 0.000 0.921 36 F CB 2.092 40.541 39.000 -0.917 0.000 1.209 36 F HN 0.500 nan 8.300 nan 0.000 0.462 37 D N 2.489 122.422 120.400 -0.779 0.000 2.616 37 D HA 0.123 4.762 4.640 -0.002 0.000 0.238 37 D C 0.372 176.305 176.300 -0.612 0.000 1.354 37 D CA 0.047 53.767 54.000 -0.468 0.000 0.970 37 D CB 2.095 42.731 40.800 -0.274 0.000 1.369 37 D HN 0.608 nan 8.370 nan 0.000 0.585 38 S N 2.285 117.824 115.700 -0.269 0.000 2.465 38 S HA -0.196 4.273 4.470 -0.002 0.000 0.241 38 S C 1.042 175.562 174.600 -0.134 0.000 1.000 38 S CA 0.758 58.883 58.200 -0.126 0.000 0.964 38 S CB 0.016 63.315 63.200 0.165 0.000 0.763 38 S HN 0.391 nan 8.310 nan 0.000 0.512 39 D N 1.868 122.188 120.400 -0.133 0.000 2.400 39 D HA 0.498 5.137 4.640 -0.002 0.000 0.243 39 D C 0.125 176.347 176.300 -0.131 0.000 1.184 39 D CA 0.199 54.139 54.000 -0.099 0.000 0.853 39 D CB -0.152 40.606 40.800 -0.071 0.000 0.944 39 D HN 0.603 nan 8.370 nan 0.000 0.501 40 A N -0.065 122.644 122.820 -0.184 0.000 2.325 40 A HA 0.406 4.725 4.320 -0.002 0.000 0.333 40 A C 1.144 178.648 177.584 -0.134 0.000 1.155 40 A CA -0.595 51.334 52.037 -0.180 0.000 0.814 40 A CB 0.960 19.802 19.000 -0.264 0.000 1.206 40 A HN 0.058 nan 8.150 nan 0.000 0.482 41 E N 0.996 121.133 120.200 -0.105 0.000 2.136 41 E HA -0.204 4.145 4.350 -0.002 0.000 0.208 41 E C 0.537 177.091 176.600 -0.077 0.000 1.035 41 E CA 2.089 58.442 56.400 -0.077 0.000 0.838 41 E CB 0.050 29.709 29.700 -0.069 0.000 0.748 41 E HN 0.559 nan 8.360 nan 0.000 0.459 42 N N -0.411 118.231 118.700 -0.097 0.000 2.581 42 N HA 0.140 4.879 4.740 -0.002 0.000 0.279 42 N C -2.936 172.491 175.510 -0.139 0.000 1.124 42 N CA -1.817 51.181 53.050 -0.086 0.000 0.833 42 N CB 1.205 39.657 38.487 -0.058 0.000 1.338 42 N HN -0.175 nan 8.380 nan 0.000 0.533 43 P HA 0.255 nan 4.420 nan 0.000 0.271 43 P C -0.759 176.422 177.300 -0.197 0.000 1.220 43 P CA 0.041 62.882 63.100 -0.430 0.000 0.768 43 P CB 0.931 32.276 31.700 -0.590 0.000 0.848 44 R N 1.058 121.407 120.500 -0.251 0.000 2.709 44 R HA 0.380 4.719 4.340 -0.002 0.000 0.270 44 R C -1.309 175.089 176.300 0.162 0.000 1.038 44 R CA -0.991 55.195 56.100 0.144 0.000 0.872 44 R CB 0.095 30.435 30.300 0.067 0.000 1.259 44 R HN 0.091 nan 8.270 nan 0.000 0.473 45 Y N 1.323 121.813 120.300 0.316 0.000 2.442 45 Y HA 0.184 4.733 4.550 -0.002 0.000 0.330 45 Y C 0.163 176.068 175.900 0.009 0.000 1.129 45 Y CA 0.579 58.831 58.100 0.253 0.000 1.365 45 Y CB 0.844 39.507 38.460 0.339 0.000 1.233 45 Y HN 0.389 nan 8.280 nan 0.000 0.529 46 E N 5.978 126.255 120.200 0.128 0.000 2.222 46 E HA 0.299 4.648 4.350 -0.002 0.000 0.267 46 E C -2.698 173.817 176.600 -0.141 0.000 0.884 46 E CA -2.391 53.877 56.400 -0.220 0.000 0.764 46 E CB 1.685 31.281 29.700 -0.174 0.000 1.169 46 E HN 0.307 nan 8.360 nan 0.000 0.413 47 P HA 0.136 nan 4.420 nan 0.000 0.268 47 P C 0.114 177.352 177.300 -0.103 0.000 1.204 47 P CA -0.231 62.876 63.100 0.012 0.000 0.768 47 P CB 0.901 32.638 31.700 0.061 0.000 0.842 48 R N 1.330 121.746 120.500 -0.141 0.000 2.468 48 R HA 0.498 4.837 4.340 -0.002 0.000 0.280 48 R C 0.264 176.464 176.300 -0.167 0.000 0.963 48 R CA -0.297 55.717 56.100 -0.143 0.000 1.083 48 R CB 0.340 30.553 30.300 -0.145 0.000 1.200 48 R HN 0.538 nan 8.270 nan 0.000 0.541 49 A N 0.504 123.168 122.820 -0.260 0.000 2.488 49 A HA 0.475 4.794 4.320 -0.002 0.000 0.298 49 A C 0.623 178.025 177.584 -0.304 0.000 1.044 49 A CA -0.684 51.136 52.037 -0.362 0.000 0.693 49 A CB 1.607 20.107 19.000 -0.834 0.000 1.272 49 A HN -0.117 nan 8.150 nan 0.000 0.402 50 R N 1.677 122.112 120.500 -0.107 0.000 2.103 50 R HA -0.163 4.176 4.340 -0.002 0.000 0.242 50 R C 1.902 178.260 176.300 0.098 0.000 1.142 50 R CA 2.246 58.357 56.100 0.018 0.000 0.960 50 R CB -0.380 29.973 30.300 0.089 0.000 0.858 50 R HN 0.985 nan 8.270 nan 0.000 0.439 51 W N -0.759 120.602 121.300 0.101 0.000 2.468 51 W HA -0.060 4.599 4.660 -0.002 0.000 0.262 51 W C 0.980 177.588 176.519 0.148 0.000 1.241 51 W CA 0.172 57.581 57.345 0.107 0.000 1.232 51 W CB -0.664 28.847 29.460 0.085 0.000 1.124 51 W HN -0.068 nan 8.180 nan 0.000 0.597 52 M N 1.445 121.051 119.600 0.009 0.000 2.506 52 M HA -0.038 4.441 4.480 -0.002 0.000 0.260 52 M C 1.660 178.159 176.300 0.332 0.000 1.104 52 M CA 0.923 56.304 55.300 0.136 0.000 1.112 52 M CB -0.944 31.682 32.600 0.042 0.000 1.401 52 M HN 0.133 nan 8.290 nan 0.000 0.473 53 E N 0.169 120.520 120.200 0.252 0.000 2.396 53 E HA -0.225 4.124 4.350 -0.002 0.000 0.200 53 E C 1.733 178.499 176.600 0.276 0.000 1.023 53 E CA 0.806 57.361 56.400 0.258 0.000 0.857 53 E CB -0.143 29.637 29.700 0.135 0.000 0.775 53 E HN 0.651 nan 8.360 nan 0.000 0.525 54 Q N 0.654 120.606 119.800 0.253 0.000 2.172 54 Q HA -0.050 4.289 4.340 -0.002 0.000 0.200 54 Q C 0.427 176.552 176.000 0.208 0.000 0.964 54 Q CA 0.444 56.369 55.803 0.203 0.000 0.855 54 Q CB 0.113 28.955 28.738 0.174 0.000 0.918 54 Q HN 0.183 nan 8.270 nan 0.000 0.444 55 E N 1.146 121.470 120.200 0.208 0.000 2.481 55 E HA 0.049 4.398 4.350 -0.002 0.000 0.263 55 E C 0.168 176.941 176.600 0.289 0.000 0.992 55 E CA 0.481 56.932 56.400 0.084 0.000 0.938 55 E CB 0.395 29.887 29.700 -0.347 0.000 0.933 55 E HN 0.241 nan 8.360 nan 0.000 0.453 56 G N 2.200 111.131 108.800 0.219 0.000 2.511 56 G HA2 0.268 4.227 3.960 -0.002 0.000 0.316 56 G HA3 0.268 4.227 3.960 -0.002 0.000 0.316 56 G C -1.509 173.615 174.900 0.372 0.000 1.210 56 G CA -1.106 44.168 45.100 0.291 0.000 0.969 56 G HN 0.259 nan 8.290 nan 0.000 0.492 57 P HA -0.214 nan 4.420 nan 0.000 0.219 57 P C 0.986 178.436 177.300 0.249 0.000 1.153 57 P CA 1.535 64.815 63.100 0.300 0.000 0.865 57 P CB 0.351 32.163 31.700 0.188 0.000 0.788 58 E N -1.259 119.059 120.200 0.197 0.000 2.072 58 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 58 E C 2.159 178.841 176.600 0.135 0.000 0.985 58 E CA 0.839 57.329 56.400 0.151 0.000 0.801 58 E CB -1.222 28.561 29.700 0.139 0.000 0.750 58 E HN 0.290 nan 8.360 nan 0.000 0.452 59 Y N 0.092 120.393 120.300 0.002 0.000 2.014 59 Y HA -0.301 4.247 4.550 -0.002 0.000 0.270 59 Y C 1.753 177.552 175.900 -0.168 0.000 1.145 59 Y CA 1.871 59.874 58.100 -0.162 0.000 1.106 59 Y CB -0.829 37.400 38.460 -0.385 0.000 0.968 59 Y HN 0.095 nan 8.280 nan 0.000 0.484 60 W N 0.377 121.630 121.300 -0.079 0.000 2.325 60 W HA -0.194 4.465 4.660 -0.001 0.000 0.299 60 W C 2.501 178.966 176.519 -0.089 0.000 1.215 60 W CA 1.309 58.570 57.345 -0.139 0.000 1.244 60 W CB -0.544 28.946 29.460 0.050 0.000 1.140 60 W HN 0.161 nan 8.180 nan 0.000 0.523 61 E N 0.953 121.260 120.200 0.178 0.000 2.028 61 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 61 E C 2.160 178.774 176.600 0.023 0.000 0.988 61 E CA 1.705 58.169 56.400 0.107 0.000 0.799 61 E CB -0.419 29.342 29.700 0.102 0.000 0.755 61 E HN 0.195 nan 8.360 nan 0.000 0.447 62 R N 0.213 120.696 120.500 -0.028 0.000 2.083 62 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 62 R C 1.936 178.153 176.300 -0.139 0.000 1.137 62 R CA 1.718 57.776 56.100 -0.071 0.000 0.951 62 R CB -0.161 30.104 30.300 -0.058 0.000 0.851 62 R HN 0.078 nan 8.270 nan 0.000 0.434 63 E N 0.007 120.047 120.200 -0.267 0.000 2.072 63 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 63 E C 2.041 178.657 176.600 0.027 0.000 0.985 63 E CA 1.673 57.910 56.400 -0.272 0.000 0.801 63 E CB -0.505 28.785 29.700 -0.683 0.000 0.750 63 E HN 0.376 nan 8.360 nan 0.000 0.452 64 T N 2.024 116.645 114.554 0.110 0.000 2.622 64 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 64 T C 1.802 176.451 174.700 -0.086 0.000 1.047 64 T CA 1.324 63.478 62.100 0.090 0.000 1.159 64 T CB -0.117 68.855 68.868 0.174 0.000 0.863 64 T HN 0.077 nan 8.240 nan 0.000 0.422 65 Q N 0.913 120.684 119.800 -0.048 0.000 2.096 65 Q HA -0.092 4.247 4.340 -0.002 0.000 0.204 65 Q C 2.317 178.234 176.000 -0.138 0.000 0.982 65 Q CA 1.410 57.166 55.803 -0.078 0.000 0.850 65 Q CB -0.437 28.275 28.738 -0.044 0.000 0.901 65 Q HN 0.488 nan 8.270 nan 0.000 0.422 66 K N 0.039 120.358 120.400 -0.135 0.000 2.063 66 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 66 K C 1.957 178.420 176.600 -0.229 0.000 1.048 66 K CA 1.243 57.435 56.287 -0.159 0.000 0.928 66 K CB -0.028 32.377 32.500 -0.158 0.000 0.713 66 K HN 0.171 nan 8.250 nan 0.000 0.442 67 A N 1.389 124.021 122.820 -0.314 0.000 1.898 67 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 67 A C 1.827 179.018 177.584 -0.655 0.000 1.181 67 A CA 1.473 53.178 52.037 -0.553 0.000 0.620 67 A CB -0.285 18.050 19.000 -1.108 0.000 0.819 67 A HN 0.263 nan 8.150 nan 0.000 0.442 68 K N -0.609 119.454 120.400 -0.561 0.000 2.280 68 K HA -0.086 4.233 4.320 -0.002 0.000 0.202 68 K C 1.951 178.355 176.600 -0.325 0.000 1.047 68 K CA 0.860 56.920 56.287 -0.377 0.000 0.942 68 K CB -0.291 32.117 32.500 -0.153 0.000 0.739 68 K HN 0.492 nan 8.250 nan 0.000 0.457 69 G N 1.356 109.990 108.800 -0.277 0.000 2.403 69 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 69 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 69 G C 1.328 176.091 174.900 -0.229 0.000 1.154 69 G CA 0.326 45.304 45.100 -0.202 0.000 0.784 69 G HN 0.199 nan 8.290 nan 0.000 0.538 70 N N 0.429 118.946 118.700 -0.306 0.000 2.354 70 N HA -0.042 4.697 4.740 -0.002 0.000 0.179 70 N C 1.958 177.102 175.510 -0.610 0.000 1.021 70 N CA 0.755 53.633 53.050 -0.288 0.000 0.887 70 N CB -0.102 38.258 38.487 -0.212 0.000 0.974 70 N HN 0.562 nan 8.380 nan 0.000 0.437 71 E N 1.021 120.577 120.200 -1.075 0.000 2.038 71 E HA -0.276 4.073 4.350 -0.002 0.000 0.195 71 E C 1.831 178.098 176.600 -0.554 0.000 1.000 71 E CA 1.296 56.791 56.400 -1.508 0.000 0.803 71 E CB 0.081 29.081 29.700 -1.167 0.000 0.750 71 E HN 0.130 nan 8.360 nan 0.000 0.448 72 Q N 0.662 120.265 119.800 -0.328 0.000 2.030 72 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 72 Q C 2.150 178.126 176.000 -0.042 0.000 0.986 72 Q CA 2.541 58.261 55.803 -0.139 0.000 0.843 72 Q CB -0.629 28.044 28.738 -0.108 0.000 0.904 72 Q HN 0.121 nan 8.270 nan 0.000 0.420 73 S N -0.559 115.135 115.700 -0.009 0.000 2.420 73 S HA -0.116 4.353 4.470 -0.002 0.000 0.237 73 S C 1.481 176.239 174.600 0.263 0.000 1.023 73 S CA 1.282 59.555 58.200 0.121 0.000 0.991 73 S CB -0.434 62.867 63.200 0.169 0.000 0.792 73 S HN 0.471 nan 8.310 nan 0.000 0.488 74 F N 0.854 120.773 119.950 -0.051 0.000 2.335 74 F HA 0.078 4.604 4.527 -0.001 0.000 0.296 74 F C 2.539 178.348 175.800 0.016 0.000 1.091 74 F CA 0.331 58.355 58.000 0.039 0.000 1.399 74 F CB -0.045 39.033 39.000 0.130 0.000 1.067 74 F HN 0.064 nan 8.300 nan 0.000 0.520 75 R N 0.674 121.270 120.500 0.159 0.000 2.083 75 R HA -0.167 4.173 4.340 -0.002 0.000 0.237 75 R C 1.904 178.223 176.300 0.033 0.000 1.137 75 R CA 1.954 58.101 56.100 0.078 0.000 0.951 75 R CB -0.526 29.788 30.300 0.023 0.000 0.851 75 R HN 0.142 nan 8.270 nan 0.000 0.434 76 V N 1.373 121.296 119.914 0.015 0.000 2.358 76 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 76 V C 1.813 177.859 176.094 -0.081 0.000 1.047 76 V CA 1.983 64.265 62.300 -0.030 0.000 1.035 76 V CB -0.554 31.256 31.823 -0.022 0.000 0.658 76 V HN 0.354 nan 8.190 nan 0.000 0.452 77 D N 0.337 120.690 120.400 -0.079 0.000 2.123 77 D HA -0.142 4.497 4.640 -0.002 0.000 0.196 77 D C 2.211 178.378 176.300 -0.222 0.000 0.992 77 D CA 1.242 55.128 54.000 -0.190 0.000 0.833 77 D CB -0.198 40.447 40.800 -0.257 0.000 0.954 77 D HN 0.335 nan 8.370 nan 0.000 0.455 78 L N 0.498 121.657 121.223 -0.105 0.000 2.012 78 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 78 L C 2.707 179.519 176.870 -0.098 0.000 1.073 78 L CA 1.273 56.085 54.840 -0.046 0.000 0.748 78 L CB -0.189 41.917 42.059 0.077 0.000 0.891 78 L HN -0.025 nan 8.230 nan 0.000 0.431 79 R N -0.997 119.445 120.500 -0.096 0.000 2.075 79 R HA -0.114 4.225 4.340 -0.002 0.000 0.232 79 R C 2.240 178.408 176.300 -0.220 0.000 1.126 79 R CA 1.778 57.809 56.100 -0.115 0.000 0.963 79 R CB -0.607 29.643 30.300 -0.083 0.000 0.858 79 R HN 0.348 nan 8.270 nan 0.000 0.435 80 T N 1.913 116.286 114.554 -0.302 0.000 2.665 80 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 80 T C 1.872 176.121 174.700 -0.753 0.000 1.035 80 T CA 1.211 62.999 62.100 -0.520 0.000 1.151 80 T CB -0.175 68.364 68.868 -0.547 0.000 0.862 80 T HN 0.153 nan 8.240 nan 0.000 0.438 81 L N 0.266 121.131 121.223 -0.598 0.000 2.141 81 L HA 0.029 4.368 4.340 -0.002 0.000 0.209 81 L C 2.420 179.168 176.870 -0.203 0.000 1.094 81 L CA 0.829 55.363 54.840 -0.511 0.000 0.763 81 L CB -0.561 41.035 42.059 -0.771 0.000 0.908 81 L HN 0.258 nan 8.230 nan 0.000 0.437 82 L N -0.400 120.711 121.223 -0.187 0.000 2.265 82 L HA -0.138 4.201 4.340 -0.002 0.000 0.215 82 L C 2.486 179.318 176.870 -0.063 0.000 1.117 82 L CA 1.058 55.849 54.840 -0.083 0.000 0.782 82 L CB -0.821 41.187 42.059 -0.086 0.000 0.914 82 L HN 0.318 nan 8.230 nan 0.000 0.441 83 G N -1.197 107.497 108.800 -0.177 0.000 2.425 83 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.213 83 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.213 83 G C 1.215 176.076 174.900 -0.065 0.000 1.201 83 G CA 0.127 45.137 45.100 -0.150 0.000 0.799 83 G HN 0.165 nan 8.290 nan 0.000 0.534 84 Y N 0.088 120.255 120.300 -0.222 0.000 2.241 84 Y HA -0.080 4.469 4.550 -0.002 0.000 0.286 84 Y C 2.101 177.744 175.900 -0.427 0.000 1.166 84 Y CA 0.266 58.138 58.100 -0.380 0.000 1.203 84 Y CB -0.670 37.440 38.460 -0.583 0.000 0.977 84 Y HN 0.334 nan 8.280 nan 0.000 0.529 85 Y N -1.017 119.335 120.300 0.087 0.000 2.458 85 Y HA 0.194 4.743 4.550 -0.002 0.000 0.256 85 Y C 0.507 176.430 175.900 0.039 0.000 1.159 85 Y CA -0.677 57.463 58.100 0.067 0.000 1.261 85 Y CB -0.229 38.285 38.460 0.091 0.000 1.119 85 Y HN 0.007 nan 8.280 nan 0.000 0.524 86 N N 2.415 121.192 118.700 0.128 0.000 2.696 86 N HA -0.208 4.531 4.740 -0.002 0.000 0.256 86 N C -0.928 174.639 175.510 0.096 0.000 1.031 86 N CA 0.766 53.866 53.050 0.083 0.000 0.730 86 N CB -0.983 37.545 38.487 0.069 0.000 0.894 86 N HN 0.558 nan 8.380 nan 0.000 0.544 87 Q N -0.298 119.553 119.800 0.086 0.000 2.301 87 Q HA 0.432 4.772 4.340 -0.002 0.000 0.267 87 Q C 0.171 176.212 176.000 0.068 0.000 1.035 87 Q CA -0.671 55.182 55.803 0.083 0.000 0.856 87 Q CB 1.807 30.577 28.738 0.054 0.000 1.337 87 Q HN 0.283 nan 8.270 nan 0.000 0.450 88 S N 0.721 116.474 115.700 0.088 0.000 2.558 88 S HA -0.046 4.423 4.470 -0.002 0.000 0.287 88 S C 0.597 175.247 174.600 0.083 0.000 1.321 88 S CA 0.103 58.348 58.200 0.075 0.000 1.048 88 S CB 0.421 63.666 63.200 0.074 0.000 0.844 88 S HN 0.558 nan 8.310 nan 0.000 0.512 89 K N 3.047 123.481 120.400 0.056 0.000 2.525 89 K HA 0.060 4.379 4.320 -0.002 0.000 0.192 89 K C 1.354 177.994 176.600 0.067 0.000 1.029 89 K CA 0.619 56.939 56.287 0.054 0.000 1.029 89 K CB -0.107 32.411 32.500 0.030 0.000 0.814 89 K HN 0.730 nan 8.250 nan 0.000 0.503 90 G N 0.767 109.610 108.800 0.071 0.000 3.453 90 G HA2 0.132 4.091 3.960 -0.002 0.000 0.263 90 G HA3 0.132 4.091 3.960 -0.002 0.000 0.263 90 G C 0.246 175.182 174.900 0.059 0.000 1.060 90 G CA -0.282 44.852 45.100 0.058 0.000 0.793 90 G HN 0.212 nan 8.290 nan 0.000 0.532 91 G N -0.181 108.681 108.800 0.104 0.000 2.417 91 G HA2 0.446 4.405 3.960 -0.002 0.000 0.334 91 G HA3 0.446 4.405 3.960 -0.002 0.000 0.334 91 G C -0.483 174.407 174.900 -0.017 0.000 1.150 91 G CA -0.271 44.848 45.100 0.033 0.000 0.923 91 G HN 0.140 nan 8.290 nan 0.000 0.485 92 S N 0.148 115.736 115.700 -0.188 0.000 2.537 92 S HA 0.485 4.954 4.470 -0.002 0.000 0.275 92 S C -0.534 173.780 174.600 -0.476 0.000 1.272 92 S CA -0.611 57.485 58.200 -0.173 0.000 1.050 92 S CB 0.114 63.246 63.200 -0.114 0.000 0.961 92 S HN 0.549 nan 8.310 nan 0.000 0.496 93 H N 2.038 121.102 119.070 -0.010 0.000 2.806 93 H HA 0.358 4.913 4.556 -0.002 0.000 0.367 93 H C -0.674 174.642 175.328 -0.019 0.000 1.136 93 H CA -0.571 55.429 56.048 -0.079 0.000 1.178 93 H CB 1.929 31.687 29.762 -0.007 0.000 1.718 93 H HN 0.486 nan 8.280 nan 0.000 0.540 94 T N 3.031 117.583 114.554 -0.003 0.000 2.859 94 T HA 0.458 4.807 4.350 -0.002 0.000 0.281 94 T C 0.171 174.966 174.700 0.159 0.000 1.005 94 T CA -0.615 61.531 62.100 0.076 0.000 1.025 94 T CB 1.192 70.077 68.868 0.028 0.000 0.977 94 T HN 0.429 nan 8.240 nan 0.000 0.458 95 I N 2.519 123.226 120.570 0.227 0.000 2.447 95 I HA 0.461 4.630 4.170 -0.002 0.000 0.287 95 I C -1.005 175.257 176.117 0.241 0.000 1.023 95 I CA -0.514 60.916 61.300 0.218 0.000 1.083 95 I CB 1.442 39.487 38.000 0.075 0.000 1.245 95 I HN 0.570 nan 8.210 nan 0.000 0.434 96 Q N 5.025 124.941 119.800 0.193 0.000 2.399 96 Q HA 0.794 5.133 4.340 -0.002 0.000 0.276 96 Q C -1.615 174.434 176.000 0.083 0.000 1.098 96 Q CA -0.883 55.024 55.803 0.173 0.000 0.827 96 Q CB 3.287 32.091 28.738 0.110 0.000 1.386 96 Q HN 0.522 nan 8.270 nan 0.000 0.443 97 V N 1.800 121.736 119.914 0.036 0.000 2.932 97 V HA 0.498 4.617 4.120 -0.002 0.000 0.307 97 V C -1.124 174.890 176.094 -0.134 0.000 1.147 97 V CA -0.611 61.609 62.300 -0.134 0.000 0.951 97 V CB 2.237 33.963 31.823 -0.162 0.000 1.031 97 V HN 0.665 nan 8.190 nan 0.000 0.426 98 I N 2.874 123.346 120.570 -0.163 0.000 2.448 98 I HA 0.440 4.609 4.170 -0.002 0.000 0.281 98 I C -0.295 175.842 176.117 0.033 0.000 1.027 98 I CA -0.029 61.132 61.300 -0.231 0.000 1.111 98 I CB 1.828 39.549 38.000 -0.464 0.000 1.236 98 I HN 0.645 nan 8.210 nan 0.000 0.452 99 S N 4.288 120.094 115.700 0.178 0.000 2.537 99 S HA 0.977 5.446 4.470 -0.002 0.000 0.301 99 S C -0.268 174.607 174.600 0.459 0.000 1.092 99 S CA -0.159 58.227 58.200 0.310 0.000 1.048 99 S CB 1.841 65.206 63.200 0.275 0.000 1.053 99 S HN 0.920 nan 8.310 nan 0.000 0.501 100 G N 0.833 109.945 108.800 0.520 0.000 2.320 100 G HA2 0.422 4.381 3.960 -0.002 0.000 0.297 100 G HA3 0.422 4.381 3.960 -0.002 0.000 0.297 100 G C -1.114 174.056 174.900 0.450 0.000 1.344 100 G CA -0.038 45.388 45.100 0.543 0.000 0.851 100 G HN 1.728 nan 8.290 nan 0.000 0.567 101 c N -1.269 117.541 118.600 0.351 0.000 2.782 101 c HA 0.877 5.446 4.570 -0.002 0.000 0.328 101 c C -0.720 173.476 174.090 0.176 0.000 1.145 101 c CA -0.956 55.475 56.329 0.169 0.000 1.358 101 c CB 1.540 44.099 42.510 0.082 0.000 1.841 101 c HN 0.948 nan 8.230 nan 0.000 0.477 102 E N 1.896 122.146 120.200 0.082 0.000 2.129 102 E HA 0.573 4.922 4.350 -0.002 0.000 0.268 102 E C -0.505 176.114 176.600 0.033 0.000 0.900 102 E CA -0.300 56.162 56.400 0.103 0.000 0.755 102 E CB 2.014 31.793 29.700 0.131 0.000 1.117 102 E HN 0.895 nan 8.360 nan 0.000 0.410 103 V N 1.268 121.211 119.914 0.050 0.000 2.630 103 V HA 0.836 4.955 4.120 -0.002 0.000 0.305 103 V C 0.442 176.537 176.094 0.001 0.000 1.046 103 V CA -0.534 61.779 62.300 0.022 0.000 0.934 103 V CB 1.499 33.345 31.823 0.039 0.000 1.003 103 V HN 0.603 nan 8.190 nan 0.000 0.451 104 G N 1.976 110.766 108.800 -0.016 0.000 2.580 104 G HA2 0.384 4.343 3.960 -0.002 0.000 0.278 104 G HA3 0.384 4.343 3.960 -0.002 0.000 0.278 104 G C 1.029 175.913 174.900 -0.027 0.000 1.212 104 G CA 0.041 45.120 45.100 -0.036 0.000 0.939 104 G HN 1.643 nan 8.290 nan 0.000 0.513 105 S N -0.593 115.080 115.700 -0.045 0.000 2.462 105 S HA -0.189 4.280 4.470 -0.002 0.000 0.243 105 S C 1.432 176.029 174.600 -0.005 0.000 1.003 105 S CA 1.863 60.048 58.200 -0.023 0.000 0.970 105 S CB -0.229 62.948 63.200 -0.037 0.000 0.762 105 S HN 0.675 nan 8.310 nan 0.000 0.510 106 D N 0.041 120.433 120.400 -0.013 0.000 2.340 106 D HA 0.236 4.875 4.640 -0.002 0.000 0.220 106 D C 1.462 177.755 176.300 -0.013 0.000 1.039 106 D CA 0.632 54.623 54.000 -0.014 0.000 0.866 106 D CB -0.697 40.091 40.800 -0.020 0.000 0.913 106 D HN 0.622 nan 8.370 nan 0.000 0.523 107 G N 0.211 109.009 108.800 -0.004 0.000 2.176 107 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.253 107 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.253 107 G C 0.320 175.210 174.900 -0.017 0.000 0.979 107 G CA -0.213 44.883 45.100 -0.008 0.000 0.641 107 G HN 0.319 nan 8.290 nan 0.000 0.530 108 R N -0.534 119.955 120.500 -0.019 0.000 2.528 108 R HA 0.554 4.893 4.340 -0.002 0.000 0.271 108 R C 0.103 176.388 176.300 -0.025 0.000 1.056 108 R CA -0.992 55.093 56.100 -0.025 0.000 1.117 108 R CB 0.850 31.134 30.300 -0.027 0.000 1.085 108 R HN 0.270 nan 8.270 nan 0.000 0.530 109 L N 2.800 124.003 121.223 -0.034 0.000 2.315 109 L HA 0.105 4.444 4.340 -0.002 0.000 0.283 109 L C 1.024 177.865 176.870 -0.050 0.000 1.089 109 L CA 0.510 55.325 54.840 -0.041 0.000 0.833 109 L CB 0.278 42.306 42.059 -0.052 0.000 1.170 109 L HN 0.580 nan 8.230 nan 0.000 0.442 110 L N 4.229 125.423 121.223 -0.049 0.000 2.270 110 L HA 0.226 4.565 4.340 -0.002 0.000 0.210 110 L C 0.889 177.707 176.870 -0.086 0.000 1.104 110 L CA 0.229 55.038 54.840 -0.052 0.000 0.804 110 L CB -0.173 41.865 42.059 -0.035 0.000 0.937 110 L HN 0.684 nan 8.230 nan 0.000 0.450 111 R N -1.085 119.334 120.500 -0.134 0.000 3.112 111 R HA 0.398 4.737 4.340 -0.002 0.000 0.271 111 R C -1.637 174.426 176.300 -0.395 0.000 1.008 111 R CA -0.154 55.791 56.100 -0.258 0.000 0.903 111 R CB 1.084 31.198 30.300 -0.310 0.000 1.267 111 R HN -0.012 nan 8.270 nan 0.000 0.514 112 G N 2.082 110.617 108.800 -0.442 0.000 2.591 112 G HA2 0.655 4.614 3.960 -0.002 0.000 0.306 112 G HA3 0.655 4.614 3.960 -0.002 0.000 0.306 112 G C -1.819 172.845 174.900 -0.394 0.000 1.334 112 G CA -0.402 44.488 45.100 -0.350 0.000 0.981 112 G HN 0.307 nan 8.290 nan 0.000 0.491 113 Y N -0.340 120.041 120.300 0.134 0.000 2.587 113 Y HA 0.758 5.307 4.550 -0.002 0.000 0.337 113 Y C 0.304 176.309 175.900 0.176 0.000 1.065 113 Y CA -1.305 56.877 58.100 0.137 0.000 1.126 113 Y CB 2.611 41.147 38.460 0.126 0.000 1.279 113 Y HN 0.467 nan 8.280 nan 0.000 0.489 114 Q N 1.488 121.512 119.800 0.374 0.000 4.091 114 Q HA 0.204 4.543 4.340 -0.002 0.000 0.152 114 Q C -2.049 174.221 176.000 0.450 0.000 0.856 114 Q CA -0.394 55.625 55.803 0.360 0.000 0.802 114 Q CB 0.455 29.412 28.738 0.366 0.000 1.506 114 Q HN 0.731 nan 8.270 nan 0.000 0.468 115 Q N 0.900 120.898 119.800 0.329 0.000 2.342 115 Q HA 0.610 4.949 4.340 -0.002 0.000 0.267 115 Q C -0.942 175.228 176.000 0.284 0.000 1.038 115 Q CA -0.925 55.102 55.803 0.373 0.000 0.832 115 Q CB 1.877 30.771 28.738 0.260 0.000 1.323 115 Q HN 0.299 nan 8.270 nan 0.000 0.448 116 Y N 0.302 120.779 120.300 0.296 0.000 2.568 116 Y HA 0.786 5.335 4.550 -0.001 0.000 0.327 116 Y C -0.261 175.787 175.900 0.246 0.000 1.163 116 Y CA -0.701 57.549 58.100 0.251 0.000 1.219 116 Y CB 2.436 41.060 38.460 0.273 0.000 1.308 116 Y HN 0.873 nan 8.280 nan 0.000 0.503 117 A N 1.140 124.180 122.820 0.366 0.000 2.517 117 A HA 0.581 4.900 4.320 -0.002 0.000 0.297 117 A C -2.543 175.216 177.584 0.293 0.000 1.050 117 A CA -0.570 51.650 52.037 0.305 0.000 0.694 117 A CB 0.922 20.036 19.000 0.189 0.000 1.277 117 A HN 0.574 nan 8.150 nan 0.000 0.400 118 Y N 1.862 122.242 120.300 0.133 0.000 2.326 118 Y HA 0.457 5.006 4.550 -0.002 0.000 0.331 118 Y C -0.066 175.867 175.900 0.055 0.000 0.962 118 Y CA -0.913 57.217 58.100 0.049 0.000 1.167 118 Y CB 0.973 39.444 38.460 0.018 0.000 1.148 118 Y HN 0.875 nan 8.280 nan 0.000 0.463 119 D N 4.815 125.039 120.400 -0.294 0.000 2.705 119 D HA -0.176 4.463 4.640 -0.002 0.000 0.240 119 D C 1.131 177.372 176.300 -0.099 0.000 1.137 119 D CA 1.752 55.587 54.000 -0.275 0.000 0.677 119 D CB -1.015 39.517 40.800 -0.446 0.000 1.049 119 D HN 1.238 nan 8.370 nan 0.000 0.427 120 G N -1.305 107.485 108.800 -0.017 0.000 2.175 120 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.265 120 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.265 120 G C 0.494 175.422 174.900 0.046 0.000 0.979 120 G CA 0.604 45.716 45.100 0.020 0.000 0.663 120 G HN 0.627 nan 8.290 nan 0.000 0.533 121 C N 0.985 120.330 119.300 0.075 0.000 2.507 121 C HA 0.548 5.007 4.460 -0.002 0.000 0.319 121 C C 0.333 175.432 174.990 0.182 0.000 1.208 121 C CA -1.314 57.769 59.018 0.109 0.000 1.619 121 C CB 1.366 29.163 27.740 0.094 0.000 2.230 121 C HN 0.483 nan 8.230 nan 0.000 0.492 122 D N 0.796 121.295 120.400 0.165 0.000 2.548 122 D HA -0.027 4.612 4.640 -0.002 0.000 0.231 122 D C -0.097 176.370 176.300 0.278 0.000 1.142 122 D CA 0.852 54.974 54.000 0.203 0.000 0.866 122 D CB 0.734 41.624 40.800 0.150 0.000 1.190 122 D HN 0.745 nan 8.370 nan 0.000 0.469 123 Y N 2.148 122.558 120.300 0.184 0.000 2.886 123 Y HA 0.371 4.920 4.550 -0.001 0.000 0.244 123 Y C 0.138 176.108 175.900 0.117 0.000 1.017 123 Y CA 0.008 58.206 58.100 0.164 0.000 1.389 123 Y CB 0.769 39.344 38.460 0.191 0.000 1.477 123 Y HN 0.431 nan 8.280 nan 0.000 0.466 124 I N 0.462 121.199 120.570 0.279 0.000 3.004 124 I HA 0.667 4.836 4.170 -0.002 0.000 0.305 124 I C -1.989 174.401 176.117 0.455 0.000 1.312 124 I CA -0.987 60.433 61.300 0.200 0.000 0.992 124 I CB 2.182 40.184 38.000 0.004 0.000 1.282 124 I HN 0.169 nan 8.210 nan 0.000 0.449 125 A N 5.169 128.306 122.820 0.528 0.000 2.589 125 A HA 0.613 4.932 4.320 -0.002 0.000 0.296 125 A C -1.959 175.982 177.584 0.596 0.000 1.062 125 A CA -0.505 51.872 52.037 0.567 0.000 0.686 125 A CB 1.598 20.811 19.000 0.355 0.000 1.282 125 A HN 0.651 nan 8.150 nan 0.000 0.404 126 L N 1.561 123.030 121.223 0.410 0.000 2.367 126 L HA 0.342 4.681 4.340 -0.002 0.000 0.275 126 L C 0.154 177.000 176.870 -0.040 0.000 1.129 126 L CA 0.280 55.027 54.840 -0.154 0.000 0.839 126 L CB -0.050 41.828 42.059 -0.303 0.000 1.133 126 L HN 0.727 nan 8.230 nan 0.000 0.453 127 N N 3.191 121.821 118.700 -0.117 0.000 2.525 127 N HA 0.071 4.810 4.740 -0.002 0.000 0.271 127 N C 0.529 175.994 175.510 -0.075 0.000 1.194 127 N CA -0.286 52.738 53.050 -0.044 0.000 0.964 127 N CB 0.613 39.076 38.487 -0.039 0.000 1.126 127 N HN 0.662 nan 8.380 nan 0.000 0.452 128 E N 0.697 120.874 120.200 -0.038 0.000 2.253 128 E HA -0.291 4.058 4.350 -0.002 0.000 0.202 128 E C 0.506 177.060 176.600 -0.077 0.000 1.014 128 E CA 1.474 57.839 56.400 -0.060 0.000 0.823 128 E CB -0.243 29.435 29.700 -0.036 0.000 0.736 128 E HN 0.688 nan 8.360 nan 0.000 0.478 129 D N 0.462 120.817 120.400 -0.076 0.000 2.378 129 D HA -0.102 4.537 4.640 -0.002 0.000 0.227 129 D C 0.748 176.986 176.300 -0.103 0.000 1.012 129 D CA 0.156 54.110 54.000 -0.077 0.000 0.905 129 D CB -0.426 40.336 40.800 -0.063 0.000 0.895 129 D HN 0.162 nan 8.370 nan 0.000 0.532 130 L N -1.506 119.633 121.223 -0.140 0.000 3.858 130 L HA -0.341 3.998 4.340 -0.002 0.000 0.425 130 L C 0.820 177.580 176.870 -0.185 0.000 1.177 130 L CA 0.899 55.637 54.840 -0.170 0.000 0.943 130 L CB -1.675 40.318 42.059 -0.109 0.000 1.861 130 L HN 0.262 nan 8.230 nan 0.000 0.985 131 K N -1.487 118.788 120.400 -0.208 0.000 2.631 131 K HA 0.152 4.471 4.320 -0.002 0.000 0.200 131 K C 0.739 177.211 176.600 -0.213 0.000 1.481 131 K CA 0.860 57.046 56.287 -0.168 0.000 1.087 131 K CB 0.942 33.390 32.500 -0.088 0.000 1.502 131 K HN 0.430 nan 8.250 nan 0.000 0.560 132 T N -1.532 112.883 114.554 -0.231 0.000 2.912 132 T HA 0.538 4.887 4.350 -0.002 0.000 0.288 132 T C -0.872 173.683 174.700 -0.243 0.000 1.030 132 T CA -0.808 61.193 62.100 -0.166 0.000 1.020 132 T CB 1.284 70.133 68.868 -0.031 0.000 1.056 132 T HN 0.080 nan 8.240 nan 0.000 0.480 133 W N 0.320 121.674 121.300 0.090 0.000 2.497 133 W HA 0.586 5.245 4.660 -0.002 0.000 0.359 133 W C 0.028 176.588 176.519 0.068 0.000 1.131 133 W CA -0.723 56.688 57.345 0.110 0.000 1.280 133 W CB 1.638 31.185 29.460 0.145 0.000 1.319 133 W HN 0.554 nan 8.180 nan 0.000 0.626 134 T N 2.169 116.941 114.554 0.364 0.000 2.991 134 T HA 0.546 4.895 4.350 -0.002 0.000 0.347 134 T C -0.170 174.613 174.700 0.139 0.000 1.122 134 T CA -0.512 61.705 62.100 0.196 0.000 1.062 134 T CB 0.240 69.203 68.868 0.157 0.000 1.043 134 T HN 0.508 nan 8.240 nan 0.000 0.491 135 A N 2.077 124.923 122.820 0.042 0.000 2.351 135 A HA 0.766 5.085 4.320 -0.002 0.000 0.257 135 A C 1.241 178.774 177.584 -0.085 0.000 1.087 135 A CA -0.213 51.763 52.037 -0.101 0.000 0.798 135 A CB 0.338 19.237 19.000 -0.169 0.000 1.033 135 A HN 0.918 nan 8.150 nan 0.000 0.488 136 A N 0.641 123.370 122.820 -0.151 0.000 2.288 136 A HA 0.495 4.814 4.320 -0.002 0.000 0.216 136 A C 0.167 177.714 177.584 -0.061 0.000 1.199 136 A CA 1.047 53.045 52.037 -0.065 0.000 0.891 136 A CB -0.079 18.914 19.000 -0.011 0.000 0.923 136 A HN 1.004 nan 8.150 nan 0.000 0.500 137 D N -3.974 116.349 120.400 -0.130 0.000 2.769 137 D HA 0.154 4.793 4.640 -0.002 0.000 0.309 137 D C 0.497 176.700 176.300 -0.162 0.000 1.315 137 D CA -0.602 53.348 54.000 -0.083 0.000 0.780 137 D CB -0.336 40.479 40.800 0.026 0.000 1.312 137 D HN -0.116 nan 8.370 nan 0.000 0.437 138 M N 0.182 119.705 119.600 -0.129 0.000 2.143 138 M HA -0.162 4.317 4.480 -0.002 0.000 0.258 138 M C 2.007 178.107 176.300 -0.333 0.000 1.071 138 M CA 2.593 57.776 55.300 -0.194 0.000 1.088 138 M CB -0.555 31.959 32.600 -0.143 0.000 1.360 138 M HN 0.611 nan 8.290 nan 0.000 0.404 139 A N 0.540 123.138 122.820 -0.371 0.000 1.841 139 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 139 A C 2.398 179.605 177.584 -0.628 0.000 1.199 139 A CA 2.158 53.850 52.037 -0.573 0.000 0.621 139 A CB -1.280 17.365 19.000 -0.592 0.000 0.835 139 A HN 0.503 nan 8.150 nan 0.000 0.445 140 A N -0.535 121.871 122.820 -0.690 0.000 2.032 140 A HA -0.127 4.192 4.320 -0.002 0.000 0.221 140 A C 2.134 179.361 177.584 -0.594 0.000 1.165 140 A CA 1.667 53.147 52.037 -0.928 0.000 0.645 140 A CB -0.732 17.625 19.000 -1.072 0.000 0.807 140 A HN 0.520 nan 8.150 nan 0.000 0.453 141 L N -0.602 120.353 121.223 -0.446 0.000 2.131 141 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 141 L C 2.398 179.060 176.870 -0.346 0.000 1.092 141 L CA 1.149 55.795 54.840 -0.324 0.000 0.759 141 L CB -0.551 41.360 42.059 -0.247 0.000 0.903 141 L HN 0.452 nan 8.230 nan 0.000 0.435 142 I N -0.778 119.501 120.570 -0.485 0.000 2.113 142 I HA -0.282 3.887 4.170 -0.002 0.000 0.238 142 I C 2.534 178.391 176.117 -0.433 0.000 1.070 142 I CA 1.678 62.686 61.300 -0.488 0.000 1.332 142 I CB -0.948 36.534 38.000 -0.863 0.000 1.044 142 I HN 0.204 nan 8.210 nan 0.000 0.402 143 T N 0.891 115.097 114.554 -0.580 0.000 2.624 143 T HA -0.291 4.058 4.350 -0.002 0.000 0.268 143 T C 1.909 176.088 174.700 -0.868 0.000 1.041 143 T CA 1.909 63.527 62.100 -0.804 0.000 1.159 143 T CB -0.334 67.939 68.868 -0.992 0.000 0.863 143 T HN 0.286 nan 8.240 nan 0.000 0.434 144 K N -0.064 119.942 120.400 -0.657 0.000 2.000 144 K HA -0.287 4.032 4.320 -0.002 0.000 0.218 144 K C 2.283 178.760 176.600 -0.205 0.000 1.053 144 K CA 2.182 58.209 56.287 -0.434 0.000 0.946 144 K CB -0.368 32.008 32.500 -0.207 0.000 0.723 144 K HN 0.397 nan 8.250 nan 0.000 0.446 145 H N 0.662 119.601 119.070 -0.217 0.000 2.357 145 H HA -0.144 4.411 4.556 -0.002 0.000 0.296 145 H C 1.776 177.051 175.328 -0.088 0.000 1.108 145 H CA 2.445 58.423 56.048 -0.118 0.000 1.273 145 H CB 0.135 29.818 29.762 -0.132 0.000 1.367 145 H HN 0.213 nan 8.280 nan 0.000 0.498 146 K N -0.868 119.434 120.400 -0.163 0.000 2.002 146 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 146 K C 2.132 178.744 176.600 0.020 0.000 1.048 146 K CA 1.393 57.602 56.287 -0.129 0.000 0.930 146 K CB -0.252 32.143 32.500 -0.174 0.000 0.714 146 K HN 0.369 nan 8.250 nan 0.000 0.438 147 W N 1.986 123.167 121.300 -0.198 0.000 2.425 147 W HA -0.068 4.591 4.660 -0.002 0.000 0.277 147 W C 1.717 178.262 176.519 0.043 0.000 1.231 147 W CA 0.592 57.858 57.345 -0.132 0.000 1.248 147 W CB -0.646 28.565 29.460 -0.415 0.000 1.117 147 W HN 0.262 nan 8.180 nan 0.000 0.568 148 E N -0.149 120.182 120.200 0.218 0.000 2.028 148 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 148 E C 2.170 178.814 176.600 0.073 0.000 0.988 148 E CA 1.112 57.628 56.400 0.192 0.000 0.799 148 E CB -0.390 29.375 29.700 0.110 0.000 0.755 148 E HN 0.141 nan 8.360 nan 0.000 0.447 149 Q N 0.282 120.048 119.800 -0.056 0.000 2.077 149 Q HA -0.180 4.159 4.340 -0.002 0.000 0.206 149 Q C 2.131 178.139 176.000 0.013 0.000 0.989 149 Q CA 1.693 57.451 55.803 -0.075 0.000 0.853 149 Q CB -0.425 28.216 28.738 -0.161 0.000 0.907 149 Q HN 0.263 nan 8.270 nan 0.000 0.418 150 A N -0.281 122.576 122.820 0.063 0.000 2.206 150 A HA 0.264 4.583 4.320 -0.002 0.000 0.211 150 A C 1.445 179.082 177.584 0.089 0.000 1.158 150 A CA 0.985 53.070 52.037 0.080 0.000 0.761 150 A CB -0.366 18.701 19.000 0.112 0.000 0.801 150 A HN 0.478 nan 8.150 nan 0.000 0.473 151 G N -0.045 108.825 108.800 0.117 0.000 2.221 151 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.265 151 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.265 151 G C 0.570 175.550 174.900 0.133 0.000 1.041 151 G CA 1.045 46.216 45.100 0.118 0.000 0.807 151 G HN 0.629 nan 8.290 nan 0.000 0.502 152 E N 0.337 120.649 120.200 0.186 0.000 2.130 152 E HA -0.020 4.329 4.350 -0.002 0.000 0.196 152 E C 2.731 179.443 176.600 0.186 0.000 0.998 152 E CA 2.498 58.976 56.400 0.130 0.000 0.806 152 E CB -0.589 29.107 29.700 -0.007 0.000 0.738 152 E HN 1.127 nan 8.360 nan 0.000 0.459 153 A N 0.361 123.333 122.820 0.254 0.000 1.917 153 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 153 A C 2.025 179.604 177.584 -0.008 0.000 1.182 153 A CA 2.111 54.151 52.037 0.005 0.000 0.633 153 A CB -0.684 18.252 19.000 -0.106 0.000 0.819 153 A HN 0.345 nan 8.150 nan 0.000 0.448 154 E N -0.884 119.335 120.200 0.032 0.000 2.158 154 E HA -0.067 4.283 4.350 -0.002 0.000 0.191 154 E C 2.123 178.747 176.600 0.040 0.000 0.982 154 E CA 1.008 57.422 56.400 0.024 0.000 0.823 154 E CB -0.232 29.486 29.700 0.029 0.000 0.766 154 E HN 0.649 nan 8.360 nan 0.000 0.468 155 R N 0.430 120.960 120.500 0.050 0.000 2.081 155 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 155 R C 2.027 178.379 176.300 0.086 0.000 1.131 155 R CA 1.091 57.224 56.100 0.056 0.000 0.960 155 R CB -0.221 30.098 30.300 0.031 0.000 0.856 155 R HN 0.204 nan 8.270 nan 0.000 0.436 156 L N 0.058 121.328 121.223 0.079 0.000 2.109 156 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 156 L C 2.843 179.794 176.870 0.135 0.000 1.086 156 L CA 1.022 55.939 54.840 0.129 0.000 0.760 156 L CB -0.338 41.780 42.059 0.098 0.000 0.910 156 L HN 0.222 nan 8.230 nan 0.000 0.437 157 R N 0.184 120.716 120.500 0.053 0.000 2.105 157 R HA -0.198 4.141 4.340 -0.002 0.000 0.239 157 R C 2.194 178.520 176.300 0.044 0.000 1.135 157 R CA 1.454 57.567 56.100 0.023 0.000 0.967 157 R CB -0.165 30.126 30.300 -0.015 0.000 0.861 157 R HN 0.360 nan 8.270 nan 0.000 0.442 158 A N -0.039 122.823 122.820 0.069 0.000 1.897 158 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 158 A C 1.957 179.603 177.584 0.104 0.000 1.181 158 A CA 1.143 53.223 52.037 0.070 0.000 0.620 158 A CB -0.797 18.248 19.000 0.074 0.000 0.821 158 A HN 0.609 nan 8.150 nan 0.000 0.443 159 Y N 0.684 121.014 120.300 0.050 0.000 2.145 159 Y HA -0.170 4.379 4.550 -0.002 0.000 0.286 159 Y C 1.884 177.841 175.900 0.095 0.000 1.145 159 Y CA 1.862 60.010 58.100 0.079 0.000 1.148 159 Y CB -0.398 38.111 38.460 0.081 0.000 0.981 159 Y HN 0.202 nan 8.280 nan 0.000 0.507 160 L N 0.141 121.335 121.223 -0.048 0.000 2.017 160 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 160 L C 2.262 179.057 176.870 -0.126 0.000 1.073 160 L CA 1.945 56.705 54.840 -0.132 0.000 0.745 160 L CB -0.562 41.518 42.059 0.036 0.000 0.894 160 L HN 0.264 nan 8.230 nan 0.000 0.432 161 E N -0.553 119.608 120.200 -0.066 0.000 2.427 161 E HA -0.033 4.316 4.350 -0.002 0.000 0.196 161 E C 1.586 178.149 176.600 -0.061 0.000 1.028 161 E CA 0.563 56.930 56.400 -0.056 0.000 0.864 161 E CB 0.165 29.844 29.700 -0.035 0.000 0.813 161 E HN 0.575 nan 8.360 nan 0.000 0.514 162 G N 0.594 109.350 108.800 -0.074 0.000 2.463 162 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.211 162 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.211 162 G C 1.384 176.240 174.900 -0.073 0.000 1.881 162 G CA 0.301 45.367 45.100 -0.057 0.000 0.722 162 G HN 0.026 nan 8.290 nan 0.000 0.709 163 T N 0.689 115.216 114.554 -0.044 0.000 2.624 163 T HA -0.272 4.077 4.350 -0.002 0.000 0.268 163 T C 2.288 177.005 174.700 0.028 0.000 1.041 163 T CA 1.756 63.898 62.100 0.070 0.000 1.159 163 T CB -0.753 68.250 68.868 0.226 0.000 0.863 163 T HN 0.358 nan 8.240 nan 0.000 0.434 164 c N 1.093 119.444 118.600 -0.414 0.000 2.413 164 c HA -0.054 4.515 4.570 -0.002 0.000 0.276 164 c C 2.804 176.886 174.090 -0.012 0.000 1.248 164 c CA 0.680 56.850 56.329 -0.265 0.000 1.742 164 c CB -1.289 40.909 42.510 -0.521 0.000 2.017 164 c HN 0.408 nan 8.230 nan 0.000 0.481 165 V N 0.543 120.415 119.914 -0.070 0.000 2.270 165 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 165 V C 2.387 178.446 176.094 -0.059 0.000 1.043 165 V CA 2.424 64.701 62.300 -0.039 0.000 1.014 165 V CB -0.899 30.890 31.823 -0.056 0.000 0.645 165 V HN 0.567 nan 8.190 nan 0.000 0.447 166 E N -0.988 119.151 120.200 -0.102 0.000 2.049 166 E HA -0.282 4.067 4.350 -0.002 0.000 0.198 166 E C 2.011 178.424 176.600 -0.312 0.000 1.007 166 E CA 2.118 58.390 56.400 -0.213 0.000 0.809 166 E CB -0.271 29.271 29.700 -0.265 0.000 0.749 166 E HN 0.688 nan 8.360 nan 0.000 0.450 167 W N 0.595 121.785 121.300 -0.183 0.000 2.342 167 W HA -0.174 4.485 4.660 -0.002 0.000 0.297 167 W C 2.209 178.434 176.519 -0.490 0.000 1.213 167 W CA 0.491 57.621 57.345 -0.359 0.000 1.251 167 W CB -0.425 28.924 29.460 -0.185 0.000 1.136 167 W HN 0.170 nan 8.180 nan 0.000 0.526 168 L N 1.150 122.382 121.223 0.014 0.000 2.079 168 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 168 L C 2.463 179.285 176.870 -0.080 0.000 1.081 168 L CA 1.987 56.856 54.840 0.049 0.000 0.752 168 L CB -0.956 41.152 42.059 0.081 0.000 0.896 168 L HN 0.005 nan 8.230 nan 0.000 0.433 169 R N -0.475 119.938 120.500 -0.145 0.000 2.073 169 R HA -0.214 4.125 4.340 -0.002 0.000 0.234 169 R C 2.603 178.776 176.300 -0.211 0.000 1.134 169 R CA 1.780 57.776 56.100 -0.173 0.000 0.952 169 R CB -0.350 29.845 30.300 -0.175 0.000 0.850 169 R HN 0.432 nan 8.270 nan 0.000 0.433 170 R N -0.685 119.632 120.500 -0.304 0.000 2.081 170 R HA -0.186 4.153 4.340 -0.002 0.000 0.235 170 R C 1.891 178.107 176.300 -0.140 0.000 1.131 170 R CA 1.755 57.679 56.100 -0.293 0.000 0.960 170 R CB -0.360 29.654 30.300 -0.477 0.000 0.856 170 R HN 0.277 nan 8.270 nan 0.000 0.436 171 Y N 0.848 121.150 120.300 0.005 0.000 2.181 171 Y HA -0.138 4.411 4.550 -0.002 0.000 0.288 171 Y C 2.150 177.896 175.900 -0.257 0.000 1.146 171 Y CA 0.870 58.990 58.100 0.032 0.000 1.164 171 Y CB -0.570 37.906 38.460 0.027 0.000 0.982 171 Y HN 0.047 nan 8.280 nan 0.000 0.515 172 L N -0.357 120.779 121.223 -0.145 0.000 2.083 172 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 172 L C 2.406 179.097 176.870 -0.299 0.000 1.083 172 L CA 1.346 55.996 54.840 -0.317 0.000 0.752 172 L CB -0.462 41.400 42.059 -0.329 0.000 0.899 172 L HN 0.136 nan 8.230 nan 0.000 0.433 173 K N 0.217 120.495 120.400 -0.203 0.000 2.032 173 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 173 K C 1.806 178.311 176.600 -0.158 0.000 1.048 173 K CA 1.947 58.137 56.287 -0.161 0.000 0.927 173 K CB -0.120 32.306 32.500 -0.124 0.000 0.712 173 K HN 0.443 nan 8.250 nan 0.000 0.441 174 N N -1.089 117.531 118.700 -0.133 0.000 2.207 174 N HA -0.072 4.667 4.740 -0.002 0.000 0.182 174 N C 1.289 176.626 175.510 -0.288 0.000 1.020 174 N CA 0.824 53.832 53.050 -0.071 0.000 0.858 174 N CB 0.141 38.735 38.487 0.178 0.000 0.991 174 N HN 0.127 nan 8.380 nan 0.000 0.427 175 G N 0.054 108.324 108.800 -0.883 0.000 3.820 175 G HA2 0.008 3.967 3.960 -0.002 0.000 0.293 175 G HA3 0.008 3.967 3.960 -0.002 0.000 0.293 175 G C 0.565 174.909 174.900 -0.928 0.000 1.152 175 G CA -0.340 43.789 45.100 -1.617 0.000 0.921 175 G HN 0.160 nan 8.290 nan 0.000 0.544 176 N N 1.437 119.829 118.700 -0.512 0.000 2.207 176 N HA -0.058 4.681 4.740 -0.002 0.000 0.182 176 N C 2.239 177.630 175.510 -0.198 0.000 1.020 176 N CA 0.951 53.809 53.050 -0.320 0.000 0.858 176 N CB 0.111 38.454 38.487 -0.239 0.000 0.991 176 N HN 0.214 nan 8.380 nan 0.000 0.427 177 A N -0.264 122.458 122.820 -0.163 0.000 2.263 177 A HA 0.031 4.350 4.320 -0.002 0.000 0.205 177 A C 1.265 178.821 177.584 -0.047 0.000 1.226 177 A CA 1.088 53.079 52.037 -0.077 0.000 0.810 177 A CB -0.252 18.718 19.000 -0.049 0.000 0.784 177 A HN 0.430 nan 8.150 nan 0.000 0.486 178 T N -1.738 112.763 114.554 -0.089 0.000 3.358 178 T HA 0.140 4.489 4.350 -0.002 0.000 0.263 178 T C 1.642 176.370 174.700 0.047 0.000 0.998 178 T CA 0.295 62.398 62.100 0.006 0.000 1.130 178 T CB -0.382 68.521 68.868 0.058 0.000 1.165 178 T HN 0.192 nan 8.240 nan 0.000 0.426 179 L N 1.599 122.798 121.223 -0.040 0.000 2.021 179 L HA -0.075 4.264 4.340 -0.002 0.000 0.215 179 L C 2.273 179.212 176.870 0.115 0.000 1.074 179 L CA 1.490 56.364 54.840 0.057 0.000 0.760 179 L CB -0.751 41.261 42.059 -0.079 0.000 0.889 179 L HN 0.240 nan 8.230 nan 0.000 0.433 180 L N -0.429 120.822 121.223 0.047 0.000 2.551 180 L HA -0.158 4.181 4.340 -0.002 0.000 0.230 180 L C 1.494 178.437 176.870 0.122 0.000 1.163 180 L CA 0.063 54.946 54.840 0.071 0.000 0.826 180 L CB -0.782 41.294 42.059 0.028 0.000 0.943 180 L HN 0.264 nan 8.230 nan 0.000 0.452 181 R N 0.966 121.571 120.500 0.175 0.000 2.566 181 R HA -0.039 4.300 4.340 -0.002 0.000 0.273 181 R C -0.782 175.711 176.300 0.322 0.000 0.981 181 R CA 0.857 57.093 56.100 0.227 0.000 1.091 181 R CB 0.292 30.729 30.300 0.228 0.000 0.924 181 R HN -0.056 nan 8.270 nan 0.000 0.411 182 T N 4.405 119.120 114.554 0.269 0.000 3.187 182 T HA 0.156 4.505 4.350 -0.002 0.000 0.328 182 T C -1.534 173.334 174.700 0.280 0.000 0.951 182 T CA -0.823 61.440 62.100 0.271 0.000 1.049 182 T CB 1.016 69.960 68.868 0.126 0.000 1.015 182 T HN 0.514 nan 8.240 nan 0.000 0.461 183 D N 2.724 123.359 120.400 0.392 0.000 2.198 183 D HA 0.397 5.036 4.640 -0.002 0.000 0.245 183 D C 0.316 176.848 176.300 0.387 0.000 1.079 183 D CA -0.202 53.993 54.000 0.326 0.000 0.854 183 D CB 1.735 42.717 40.800 0.304 0.000 1.148 183 D HN 0.561 nan 8.370 nan 0.000 0.456 184 S N 2.005 117.888 115.700 0.306 0.000 2.578 184 S HA 0.584 5.053 4.470 -0.002 0.000 0.283 184 S C -2.443 172.314 174.600 0.262 0.000 1.195 184 S CA -1.262 57.139 58.200 0.336 0.000 1.050 184 S CB 1.894 65.240 63.200 0.243 0.000 1.012 184 S HN 0.208 nan 8.310 nan 0.000 0.511 185 P HA 0.253 nan 4.420 nan 0.000 0.272 185 P C -1.330 176.076 177.300 0.177 0.000 1.230 185 P CA -0.510 62.726 63.100 0.226 0.000 0.788 185 P CB 0.383 32.136 31.700 0.089 0.000 0.949 186 K N 1.315 121.835 120.400 0.201 0.000 2.572 186 K HA 0.597 4.916 4.320 -0.002 0.000 0.244 186 K C 0.020 176.758 176.600 0.231 0.000 0.965 186 K CA -0.645 55.743 56.287 0.168 0.000 0.943 186 K CB 1.703 34.286 32.500 0.137 0.000 1.154 186 K HN 0.442 nan 8.250 nan 0.000 0.447 187 A N 2.806 125.745 122.820 0.198 0.000 2.251 187 A HA 0.557 4.876 4.320 -0.002 0.000 0.278 187 A C -0.122 177.672 177.584 0.351 0.000 1.206 187 A CA 0.071 52.252 52.037 0.240 0.000 0.822 187 A CB 0.237 19.293 19.000 0.092 0.000 1.187 187 A HN 0.953 nan 8.150 nan 0.000 0.504 188 H N -3.741 115.435 119.070 0.178 0.000 2.898 188 H HA 0.334 4.889 4.556 -0.001 0.000 0.259 188 H C -2.465 173.047 175.328 0.307 0.000 1.324 188 H CA -0.550 55.610 56.048 0.187 0.000 1.474 188 H CB -0.472 29.376 29.762 0.143 0.000 1.873 188 H HN 0.649 nan 8.280 nan 0.000 0.482 189 V N 2.124 122.180 119.914 0.236 0.000 2.715 189 V HA 0.591 4.710 4.120 -0.002 0.000 0.310 189 V C 0.605 176.942 176.094 0.406 0.000 1.054 189 V CA 0.001 62.487 62.300 0.309 0.000 0.928 189 V CB 1.738 33.822 31.823 0.435 0.000 1.007 189 V HN 1.050 nan 8.190 nan 0.000 0.437 190 T N -0.410 114.292 114.554 0.248 0.000 2.950 190 T HA 0.555 4.904 4.350 -0.002 0.000 0.288 190 T C -0.790 173.575 174.700 -0.559 0.000 1.035 190 T CA -0.615 61.483 62.100 -0.003 0.000 1.028 190 T CB 1.839 70.745 68.868 0.065 0.000 1.109 190 T HN 0.751 nan 8.240 nan 0.000 0.514 191 H N 0.966 119.363 119.070 -1.123 0.000 2.547 191 H HA 0.354 4.909 4.556 -0.002 0.000 0.342 191 H C -1.206 173.497 175.328 -1.041 0.000 1.048 191 H CA -0.532 54.751 56.048 -1.276 0.000 1.204 191 H CB 1.074 29.708 29.762 -1.879 0.000 1.493 191 H HN 0.739 nan 8.280 nan 0.000 0.511 192 H N 2.979 121.741 119.070 -0.513 0.000 2.658 192 H HA 0.179 4.734 4.556 -0.002 0.000 0.337 192 H C -0.162 174.980 175.328 -0.311 0.000 1.009 192 H CA -0.682 55.199 56.048 -0.280 0.000 1.231 192 H CB 1.628 31.245 29.762 -0.242 0.000 1.508 192 H HN 0.474 nan 8.280 nan 0.000 0.517 193 S N 3.231 118.915 115.700 -0.027 0.000 2.533 193 S HA 0.225 4.694 4.470 -0.002 0.000 0.282 193 S C 0.800 175.366 174.600 -0.057 0.000 1.304 193 S CA -0.218 57.961 58.200 -0.035 0.000 1.063 193 S CB 0.779 63.996 63.200 0.028 0.000 0.881 193 S HN 0.420 nan 8.310 nan 0.000 0.493 194 R N 1.954 122.404 120.500 -0.083 0.000 2.923 194 R HA 0.493 4.832 4.340 -0.002 0.000 0.252 194 R C -2.582 173.684 176.300 -0.056 0.000 1.130 194 R CA -2.298 53.754 56.100 -0.079 0.000 1.043 194 R CB 0.450 30.682 30.300 -0.113 0.000 1.205 194 R HN 0.398 nan 8.270 nan 0.000 0.495 195 P HA -0.022 nan 4.420 nan 0.000 0.267 195 P C -0.488 176.789 177.300 -0.039 0.000 1.205 195 P CA 0.550 63.627 63.100 -0.038 0.000 0.765 195 P CB 0.744 32.422 31.700 -0.036 0.000 0.828 196 E N 1.685 121.867 120.200 -0.029 0.000 3.009 196 E HA -0.262 4.087 4.350 -0.002 0.000 0.298 196 E C 0.284 176.867 176.600 -0.028 0.000 1.399 196 E CA 1.680 58.065 56.400 -0.025 0.000 1.638 196 E CB -1.665 28.019 29.700 -0.027 0.000 1.915 196 E HN 0.699 nan 8.360 nan 0.000 0.540 197 D N 1.280 121.662 120.400 -0.031 0.000 2.340 197 D HA 0.085 4.724 4.640 -0.002 0.000 0.220 197 D C 0.201 176.470 176.300 -0.052 0.000 1.039 197 D CA 0.389 54.370 54.000 -0.032 0.000 0.866 197 D CB 0.209 40.993 40.800 -0.027 0.000 0.913 197 D HN -0.023 nan 8.370 nan 0.000 0.523 198 K N 0.544 120.901 120.400 -0.071 0.000 2.148 198 K HA 0.660 4.979 4.320 -0.002 0.000 0.239 198 K C 0.299 176.812 176.600 -0.146 0.000 1.018 198 K CA -0.907 55.313 56.287 -0.111 0.000 0.923 198 K CB 1.839 34.271 32.500 -0.114 0.000 1.117 198 K HN 0.092 nan 8.250 nan 0.000 0.477 199 V N -3.359 116.417 119.914 -0.230 0.000 3.242 199 V HA 0.592 4.711 4.120 -0.002 0.000 0.298 199 V C -0.796 175.040 176.094 -0.430 0.000 1.352 199 V CA -0.828 61.260 62.300 -0.353 0.000 1.052 199 V CB 2.046 33.572 31.823 -0.495 0.000 1.101 199 V HN 0.637 nan 8.190 nan 0.000 0.446 200 T N 3.059 117.320 114.554 -0.488 0.000 2.824 200 T HA 0.712 5.061 4.350 -0.002 0.000 0.282 200 T C -0.683 173.711 174.700 -0.509 0.000 0.993 200 T CA -0.313 61.537 62.100 -0.418 0.000 0.967 200 T CB 1.087 69.825 68.868 -0.216 0.000 0.960 200 T HN 0.686 nan 8.240 nan 0.000 0.441 201 L N 3.644 124.542 121.223 -0.541 0.000 2.280 201 L HA 0.597 4.936 4.340 -0.002 0.000 0.287 201 L C 0.287 177.053 176.870 -0.174 0.000 1.023 201 L CA -0.768 53.809 54.840 -0.439 0.000 0.819 201 L CB 1.370 43.040 42.059 -0.649 0.000 1.212 201 L HN 0.367 nan 8.230 nan 0.000 0.420 202 R N 3.028 123.540 120.500 0.020 0.000 2.310 202 R HA 0.374 4.713 4.340 -0.002 0.000 0.324 202 R C -1.052 175.328 176.300 0.134 0.000 0.955 202 R CA -0.427 55.680 56.100 0.011 0.000 0.830 202 R CB 1.385 31.513 30.300 -0.287 0.000 1.154 202 R HN 0.687 nan 8.270 nan 0.000 0.458 203 c N 6.665 125.415 118.600 0.250 0.000 2.394 203 c HA 0.455 5.024 4.570 -0.002 0.000 0.362 203 c C -0.700 173.347 174.090 -0.071 0.000 1.268 203 c CA -0.569 55.805 56.329 0.075 0.000 1.828 203 c CB -0.694 41.710 42.510 -0.177 0.000 2.442 203 c HN 0.855 nan 8.230 nan 0.000 0.549 204 W N 3.883 125.142 121.300 -0.067 0.000 2.516 204 W HA 0.616 5.275 4.660 -0.001 0.000 0.343 204 W C -0.053 176.533 176.519 0.112 0.000 1.094 204 W CA -0.466 56.900 57.345 0.034 0.000 1.250 204 W CB 1.248 30.618 29.460 -0.150 0.000 1.308 204 W HN 0.867 nan 8.180 nan 0.000 0.588 205 A N 3.677 126.768 122.820 0.451 0.000 2.385 205 A HA 0.833 5.152 4.320 -0.002 0.000 0.290 205 A C -1.448 176.473 177.584 0.563 0.000 1.094 205 A CA -0.542 51.733 52.037 0.396 0.000 0.729 205 A CB 0.478 19.608 19.000 0.217 0.000 1.194 205 A HN 0.663 nan 8.150 nan 0.000 0.442 206 L N 1.086 122.594 121.223 0.474 0.000 2.309 206 L HA 0.755 5.094 4.340 -0.002 0.000 0.261 206 L C 1.361 178.387 176.870 0.260 0.000 1.021 206 L CA -0.344 54.707 54.840 0.351 0.000 0.823 206 L CB 1.933 44.165 42.059 0.289 0.000 1.366 206 L HN 1.223 nan 8.230 nan 0.000 0.423 207 G N 1.085 109.949 108.800 0.107 0.000 2.200 207 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.267 207 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.267 207 G C -0.051 174.941 174.900 0.154 0.000 0.993 207 G CA 0.903 46.054 45.100 0.084 0.000 0.701 207 G HN 0.557 nan 8.290 nan 0.000 0.524 208 F N -1.104 118.937 119.950 0.152 0.000 2.370 208 F HA 0.814 5.340 4.527 -0.001 0.000 0.324 208 F C -0.172 175.809 175.800 0.303 0.000 1.116 208 F CA -2.498 55.562 58.000 0.099 0.000 1.123 208 F CB 0.850 39.710 39.000 -0.233 0.000 1.238 208 F HN 0.224 nan 8.300 nan 0.000 0.536 209 Y N 2.795 123.382 120.300 0.479 0.000 2.474 209 Y HA 0.426 4.976 4.550 -0.001 0.000 0.326 209 Y C -2.944 173.247 175.900 0.485 0.000 1.160 209 Y CA -2.506 55.847 58.100 0.422 0.000 1.056 209 Y CB 1.941 40.588 38.460 0.312 0.000 1.330 209 Y HN 0.552 nan 8.280 nan 0.000 0.447 210 P HA 0.183 nan 4.420 nan 0.000 0.286 210 P C 0.029 177.252 177.300 -0.127 0.000 1.293 210 P CA 0.594 63.264 63.100 -0.717 0.000 0.770 210 P CB 0.806 32.077 31.700 -0.714 0.000 1.206 211 A N -0.787 121.690 122.820 -0.571 0.000 2.019 211 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 211 A C 0.835 178.426 177.584 0.012 0.000 1.164 211 A CA 1.154 52.882 52.037 -0.515 0.000 0.644 211 A CB -1.220 17.132 19.000 -1.079 0.000 0.805 211 A HN 0.466 nan 8.150 nan 0.000 0.449 212 D N 0.027 120.402 120.400 -0.042 0.000 2.451 212 D HA 0.342 4.981 4.640 -0.002 0.000 0.254 212 D C -0.400 175.917 176.300 0.028 0.000 1.204 212 D CA 0.982 54.973 54.000 -0.015 0.000 0.896 212 D CB 0.640 41.413 40.800 -0.045 0.000 1.136 212 D HN 0.447 nan 8.370 nan 0.000 0.499 213 I N 0.706 121.233 120.570 -0.071 0.000 2.947 213 I HA 0.189 4.358 4.170 -0.002 0.000 0.301 213 I C -1.416 174.648 176.117 -0.088 0.000 1.453 213 I CA -0.338 60.874 61.300 -0.147 0.000 0.984 213 I CB 2.398 40.001 38.000 -0.663 0.000 1.333 213 I HN 0.109 nan 8.210 nan 0.000 0.475 214 T N 5.940 120.481 114.554 -0.022 0.000 2.916 214 T HA 0.645 4.994 4.350 -0.002 0.000 0.298 214 T C -1.063 173.671 174.700 0.056 0.000 1.031 214 T CA -0.451 61.682 62.100 0.056 0.000 0.993 214 T CB 1.640 70.598 68.868 0.150 0.000 1.045 214 T HN 0.330 nan 8.240 nan 0.000 0.454 215 L N 2.775 124.009 121.223 0.017 0.000 2.370 215 L HA 0.850 5.189 4.340 -0.002 0.000 0.266 215 L C 0.208 177.082 176.870 0.007 0.000 1.002 215 L CA -0.919 53.889 54.840 -0.053 0.000 0.818 215 L CB 2.484 44.490 42.059 -0.089 0.000 1.325 215 L HN 0.826 nan 8.230 nan 0.000 0.418 216 T N -2.954 111.567 114.554 -0.055 0.000 2.841 216 T HA 0.619 4.968 4.350 -0.002 0.000 0.296 216 T C -1.675 172.976 174.700 -0.081 0.000 1.166 216 T CA -0.761 61.371 62.100 0.054 0.000 1.007 216 T CB 1.691 70.676 68.868 0.194 0.000 1.253 216 T HN 0.473 nan 8.240 nan 0.000 0.511 217 W N 0.566 121.938 121.300 0.121 0.000 2.739 217 W HA 0.600 5.259 4.660 -0.002 0.000 0.331 217 W C -0.384 176.245 176.519 0.183 0.000 1.049 217 W CA -0.535 56.888 57.345 0.130 0.000 1.234 217 W CB 2.318 31.849 29.460 0.117 0.000 1.404 217 W HN 0.706 nan 8.180 nan 0.000 0.477 218 Q N 2.581 122.666 119.800 0.475 0.000 2.365 218 Q HA 0.507 4.846 4.340 -0.002 0.000 0.269 218 Q C -1.329 174.848 176.000 0.295 0.000 1.061 218 Q CA -1.351 54.663 55.803 0.352 0.000 0.816 218 Q CB 2.723 31.654 28.738 0.321 0.000 1.325 218 Q HN 0.297 nan 8.270 nan 0.000 0.446 219 L N 4.131 125.444 121.223 0.151 0.000 2.321 219 L HA 0.342 4.681 4.340 -0.002 0.000 0.272 219 L C -1.056 175.802 176.870 -0.019 0.000 1.050 219 L CA -0.055 54.737 54.840 -0.079 0.000 0.893 219 L CB -0.016 41.982 42.059 -0.102 0.000 1.272 219 L HN 0.598 nan 8.230 nan 0.000 0.435 220 N N 4.087 122.782 118.700 -0.008 0.000 2.642 220 N HA -0.191 4.548 4.740 -0.002 0.000 0.269 220 N C 0.658 176.195 175.510 0.046 0.000 1.073 220 N CA 1.219 54.278 53.050 0.015 0.000 0.748 220 N CB -1.063 37.423 38.487 -0.002 0.000 0.894 220 N HN 1.122 nan 8.380 nan 0.000 0.548 221 G N 0.371 109.222 108.800 0.085 0.000 2.381 221 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.281 221 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.281 221 G C -0.365 174.580 174.900 0.075 0.000 0.984 221 G CA 0.891 46.041 45.100 0.084 0.000 1.339 221 G HN 0.846 nan 8.290 nan 0.000 0.485 222 E N 0.219 120.481 120.200 0.104 0.000 3.311 222 E HA 0.115 4.464 4.350 -0.002 0.000 0.384 222 E C -0.000 176.680 176.600 0.134 0.000 0.981 222 E CA -0.556 55.901 56.400 0.094 0.000 0.754 222 E CB 0.448 30.190 29.700 0.071 0.000 1.369 222 E HN 0.512 nan 8.360 nan 0.000 0.448 223 E N 4.411 124.692 120.200 0.135 0.000 2.493 223 E HA -0.013 4.336 4.350 -0.002 0.000 0.255 223 E C 0.177 176.873 176.600 0.160 0.000 0.999 223 E CA 0.392 56.892 56.400 0.166 0.000 0.934 223 E CB 0.673 30.456 29.700 0.138 0.000 0.940 223 E HN 0.456 nan 8.360 nan 0.000 0.473 224 L N 5.045 126.394 121.223 0.210 0.000 2.934 224 L HA 0.145 4.484 4.340 -0.002 0.000 0.233 224 L C 1.221 178.184 176.870 0.154 0.000 1.358 224 L CA -0.130 54.819 54.840 0.182 0.000 1.233 224 L CB -0.272 41.923 42.059 0.227 0.000 1.594 224 L HN 0.628 nan 8.230 nan 0.000 0.439 225 I N -0.377 120.268 120.570 0.125 0.000 2.546 225 I HA -0.220 3.949 4.170 -0.002 0.000 0.255 225 I C 2.513 178.673 176.117 0.071 0.000 1.163 225 I CA 0.894 62.255 61.300 0.101 0.000 1.457 225 I CB -0.053 37.997 38.000 0.083 0.000 1.092 225 I HN 0.597 nan 8.210 nan 0.000 0.434 226 Q N 0.876 120.712 119.800 0.061 0.000 2.224 226 Q HA -0.199 4.141 4.340 -0.002 0.000 0.203 226 Q C -0.104 175.917 176.000 0.035 0.000 0.970 226 Q CA 1.365 57.193 55.803 0.042 0.000 0.865 226 Q CB 0.252 29.012 28.738 0.037 0.000 0.922 226 Q HN 0.351 nan 8.270 nan 0.000 0.445 227 D N 0.239 120.663 120.400 0.040 0.000 2.552 227 D HA 0.285 4.924 4.640 -0.002 0.000 0.285 227 D C -1.363 174.947 176.300 0.016 0.000 1.206 227 D CA -0.018 53.994 54.000 0.021 0.000 0.826 227 D CB 0.455 41.260 40.800 0.009 0.000 1.179 227 D HN 0.160 nan 8.370 nan 0.000 0.508 228 M N 0.860 120.480 119.600 0.033 0.000 2.371 228 M HA 0.416 4.895 4.480 -0.002 0.000 0.287 228 M C -1.582 174.753 176.300 0.059 0.000 1.149 228 M CA -0.458 54.872 55.300 0.049 0.000 0.929 228 M CB 2.142 34.814 32.600 0.120 0.000 1.683 228 M HN -0.114 nan 8.290 nan 0.000 0.470 229 E N 4.430 124.680 120.200 0.083 0.000 2.250 229 E HA 0.806 5.155 4.350 -0.002 0.000 0.269 229 E C -1.135 175.494 176.600 0.048 0.000 1.018 229 E CA -0.805 55.643 56.400 0.079 0.000 0.873 229 E CB 2.426 32.213 29.700 0.146 0.000 1.134 229 E HN 0.699 nan 8.360 nan 0.000 0.403 230 L N -1.915 119.187 121.223 -0.200 0.000 2.710 230 L HA 0.611 4.950 4.340 -0.002 0.000 0.260 230 L C -0.945 175.526 176.870 -0.664 0.000 0.993 230 L CA -1.196 53.332 54.840 -0.519 0.000 0.877 230 L CB 1.255 43.172 42.059 -0.236 0.000 1.461 230 L HN 0.369 nan 8.230 nan 0.000 0.413 231 V N -1.743 117.603 119.914 -0.946 0.000 2.732 231 V HA 0.599 4.718 4.120 -0.002 0.000 0.310 231 V C 0.093 175.981 176.094 -0.344 0.000 1.053 231 V CA -0.570 61.347 62.300 -0.638 0.000 0.957 231 V CB 1.582 32.939 31.823 -0.776 0.000 1.018 231 V HN 0.822 nan 8.190 nan 0.000 0.452 232 E N 1.733 121.818 120.200 -0.191 0.000 2.414 232 E HA 0.133 4.482 4.350 -0.002 0.000 0.263 232 E C 0.355 176.935 176.600 -0.034 0.000 1.000 232 E CA 0.206 56.555 56.400 -0.086 0.000 0.914 232 E CB 0.664 30.340 29.700 -0.040 0.000 0.948 232 E HN 0.866 nan 8.360 nan 0.000 0.444 233 T N 4.138 118.712 114.554 0.033 0.000 2.891 233 T HA 0.024 4.373 4.350 -0.002 0.000 0.296 233 T C 0.656 175.468 174.700 0.187 0.000 1.025 233 T CA 0.505 62.697 62.100 0.153 0.000 1.149 233 T CB 0.039 69.028 68.868 0.203 0.000 1.007 233 T HN 0.362 nan 8.240 nan 0.000 0.528 234 R N 3.209 123.839 120.500 0.217 0.000 2.744 234 R HA 0.580 4.919 4.340 -0.002 0.000 0.279 234 R C -3.249 173.121 176.300 0.116 0.000 0.977 234 R CA -2.514 53.688 56.100 0.169 0.000 0.906 234 R CB 1.488 31.846 30.300 0.096 0.000 1.197 234 R HN 0.268 nan 8.270 nan 0.000 0.463 235 P HA 0.081 nan 4.420 nan 0.000 0.281 235 P C -0.066 177.084 177.300 -0.250 0.000 1.252 235 P CA -0.162 62.692 63.100 -0.410 0.000 0.778 235 P CB 1.696 33.159 31.700 -0.395 0.000 0.895 236 A N 3.209 125.849 122.820 -0.299 0.000 2.119 236 A HA 0.298 4.617 4.320 -0.002 0.000 0.216 236 A C 1.693 179.189 177.584 -0.146 0.000 1.152 236 A CA 1.312 53.257 52.037 -0.154 0.000 0.708 236 A CB -1.109 17.812 19.000 -0.131 0.000 0.805 236 A HN 0.686 nan 8.150 nan 0.000 0.460 237 G N 0.195 108.869 108.800 -0.210 0.000 2.254 237 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.225 237 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.225 237 G C 0.344 175.159 174.900 -0.143 0.000 1.003 237 G CA 0.657 45.666 45.100 -0.152 0.000 0.622 237 G HN 0.834 nan 8.290 nan 0.000 0.507 238 D N 0.117 120.427 120.400 -0.151 0.000 2.525 238 D HA 0.471 5.110 4.640 -0.002 0.000 0.229 238 D C 1.639 177.850 176.300 -0.149 0.000 1.202 238 D CA 0.463 54.390 54.000 -0.120 0.000 0.828 238 D CB -0.214 40.535 40.800 -0.086 0.000 1.008 238 D HN 1.606 nan 8.370 nan 0.000 0.493 239 G N -0.023 108.647 108.800 -0.216 0.000 2.258 239 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.233 239 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.233 239 G C 0.540 175.291 174.900 -0.249 0.000 1.006 239 G CA 0.338 45.295 45.100 -0.239 0.000 0.620 239 G HN 0.846 nan 8.290 nan 0.000 0.511 240 T N -1.123 113.294 114.554 -0.228 0.000 2.936 240 T HA 0.799 5.148 4.350 -0.002 0.000 0.282 240 T C 0.031 174.521 174.700 -0.350 0.000 1.003 240 T CA -0.606 61.441 62.100 -0.089 0.000 1.005 240 T CB 2.013 70.854 68.868 -0.044 0.000 1.097 240 T HN 0.395 nan 8.240 nan 0.000 0.532 241 F N -0.200 119.446 119.950 -0.507 0.000 2.671 241 F HA 0.695 5.221 4.527 -0.001 0.000 0.373 241 F C 0.588 175.881 175.800 -0.845 0.000 1.122 241 F CA -0.984 56.610 58.000 -0.677 0.000 1.082 241 F CB 1.708 40.275 39.000 -0.721 0.000 1.399 241 F HN 0.648 nan 8.300 nan 0.000 0.509 242 Q N 0.039 119.735 119.800 -0.172 0.000 2.615 242 Q HA 0.686 5.025 4.340 -0.002 0.000 0.298 242 Q C -1.609 174.646 176.000 0.426 0.000 1.023 242 Q CA -1.344 54.581 55.803 0.202 0.000 0.768 242 Q CB 3.812 32.707 28.738 0.261 0.000 1.500 242 Q HN 0.524 nan 8.270 nan 0.000 0.441 243 K N 0.549 121.207 120.400 0.429 0.000 2.818 243 K HA 0.344 4.663 4.320 -0.002 0.000 0.287 243 K C -2.206 174.472 176.600 0.131 0.000 1.061 243 K CA -0.581 55.816 56.287 0.184 0.000 0.858 243 K CB 1.493 34.103 32.500 0.185 0.000 1.456 243 K HN 0.767 nan 8.250 nan 0.000 0.364 244 W N 0.933 122.121 121.300 -0.188 0.000 3.213 244 W HA 0.797 5.456 4.660 -0.002 0.000 0.318 244 W C -2.060 174.318 176.519 -0.235 0.000 1.248 244 W CA -0.943 56.167 57.345 -0.393 0.000 1.187 244 W CB 1.315 30.124 29.460 -1.085 0.000 1.403 244 W HN 0.706 nan 8.180 nan 0.000 0.556 245 A N 2.434 125.480 122.820 0.377 0.000 2.356 245 A HA 0.757 5.076 4.320 -0.002 0.000 0.310 245 A C -0.647 177.338 177.584 0.669 0.000 1.075 245 A CA -0.467 51.831 52.037 0.435 0.000 0.746 245 A CB 1.606 20.762 19.000 0.259 0.000 1.221 245 A HN 0.908 nan 8.150 nan 0.000 0.443 246 S N 0.711 116.744 115.700 0.556 0.000 2.568 246 S HA 0.854 5.323 4.470 -0.002 0.000 0.293 246 S C -0.900 173.647 174.600 -0.089 0.000 1.089 246 S CA -0.664 57.654 58.200 0.196 0.000 0.945 246 S CB 1.603 64.814 63.200 0.019 0.000 1.077 246 S HN 1.956 nan 8.310 nan 0.000 0.485 247 V N 1.386 120.997 119.914 -0.505 0.000 3.049 247 V HA 0.677 4.796 4.120 -0.002 0.000 0.309 247 V C -1.470 174.288 176.094 -0.559 0.000 1.148 247 V CA -0.698 61.286 62.300 -0.528 0.000 0.990 247 V CB 2.257 33.620 31.823 -0.768 0.000 1.039 247 V HN 0.964 nan 8.190 nan 0.000 0.430 248 V N 6.104 125.777 119.914 -0.401 0.000 2.364 248 V HA 0.569 4.688 4.120 -0.002 0.000 0.272 248 V C 0.067 175.907 176.094 -0.422 0.000 1.036 248 V CA 0.031 62.108 62.300 -0.372 0.000 0.880 248 V CB 1.359 33.045 31.823 -0.227 0.000 0.991 248 V HN 0.924 nan 8.190 nan 0.000 0.460 249 V N 4.516 124.124 119.914 -0.511 0.000 2.919 249 V HA 0.786 4.905 4.120 -0.002 0.000 0.316 249 V C -2.767 173.178 176.094 -0.249 0.000 1.077 249 V CA -2.826 59.182 62.300 -0.487 0.000 0.977 249 V CB 2.239 33.501 31.823 -0.934 0.000 1.039 249 V HN 0.647 nan 8.190 nan 0.000 0.441 250 P HA 0.213 nan 4.420 nan 0.000 0.269 250 P C -0.544 176.715 177.300 -0.069 0.000 1.215 250 P CA -0.227 62.825 63.100 -0.080 0.000 0.780 250 P CB 0.331 32.000 31.700 -0.052 0.000 0.898 251 L N 2.484 123.677 121.223 -0.049 0.000 2.490 251 L HA 0.284 4.623 4.340 -0.002 0.000 0.274 251 L C 1.481 178.360 176.870 0.014 0.000 1.201 251 L CA 1.809 56.644 54.840 -0.008 0.000 0.869 251 L CB -1.026 41.032 42.059 -0.002 0.000 1.123 251 L HN 0.772 nan 8.230 nan 0.000 0.484 252 G N 2.848 111.687 108.800 0.064 0.000 2.184 252 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.264 252 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.264 252 G C 0.832 175.777 174.900 0.075 0.000 0.975 252 G CA 0.479 45.626 45.100 0.078 0.000 0.642 252 G HN 0.546 nan 8.290 nan 0.000 0.536 253 K N 0.115 120.537 120.400 0.037 0.000 2.455 253 K HA 0.311 4.631 4.320 -0.002 0.000 0.206 253 K C 1.442 178.210 176.600 0.280 0.000 1.027 253 K CA 0.222 56.483 56.287 -0.043 0.000 1.113 253 K CB 0.635 32.985 32.500 -0.251 0.000 0.850 253 K HN 0.405 nan 8.250 nan 0.000 0.503 254 E N 0.801 121.178 120.200 0.294 0.000 2.209 254 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 254 E C 1.261 178.170 176.600 0.515 0.000 0.993 254 E CA 1.009 57.627 56.400 0.363 0.000 0.819 254 E CB 0.141 30.078 29.700 0.395 0.000 0.745 254 E HN 0.120 nan 8.360 nan 0.000 0.477 255 Q N -0.775 119.329 119.800 0.508 0.000 2.415 255 Q HA -0.007 4.332 4.340 -0.002 0.000 0.206 255 Q C 0.403 176.632 176.000 0.381 0.000 0.946 255 Q CA 0.494 56.544 55.803 0.412 0.000 0.951 255 Q CB 0.260 29.166 28.738 0.279 0.000 1.026 255 Q HN 0.476 nan 8.270 nan 0.000 0.510 256 Y N -1.494 118.910 120.300 0.172 0.000 2.458 256 Y HA 0.140 4.689 4.550 -0.002 0.000 0.256 256 Y C -0.135 175.654 175.900 -0.185 0.000 1.159 256 Y CA -0.581 57.490 58.100 -0.047 0.000 1.261 256 Y CB 0.353 38.706 38.460 -0.179 0.000 1.119 256 Y HN -0.041 nan 8.280 nan 0.000 0.524 257 Y N -0.348 120.147 120.300 0.325 0.000 2.468 257 Y HA 0.565 5.114 4.550 -0.002 0.000 0.342 257 Y C 0.454 176.599 175.900 0.409 0.000 1.021 257 Y CA -1.577 56.740 58.100 0.363 0.000 1.079 257 Y CB 1.768 40.419 38.460 0.319 0.000 1.226 257 Y HN -0.161 nan 8.280 nan 0.000 0.460 258 T N -1.317 113.524 114.554 0.477 0.000 2.909 258 T HA 0.532 4.881 4.350 -0.002 0.000 0.299 258 T C -1.169 173.353 174.700 -0.296 0.000 1.073 258 T CA -0.848 61.299 62.100 0.079 0.000 0.999 258 T CB 1.217 70.038 68.868 -0.077 0.000 1.098 258 T HN 0.872 nan 8.240 nan 0.000 0.477 259 c N 3.577 121.707 118.600 -0.783 0.000 2.376 259 c HA 0.711 5.280 4.570 -0.002 0.000 0.335 259 c C -0.683 172.871 174.090 -0.894 0.000 1.229 259 c CA -0.366 55.297 56.329 -1.109 0.000 1.867 259 c CB -0.247 41.385 42.510 -1.464 0.000 2.319 259 c HN 1.018 nan 8.230 nan 0.000 0.515 260 H N 3.986 122.789 119.070 -0.446 0.000 2.539 260 H HA 0.446 5.001 4.556 -0.002 0.000 0.332 260 H C -0.766 174.181 175.328 -0.636 0.000 1.031 260 H CA -0.190 55.558 56.048 -0.500 0.000 1.206 260 H CB 1.841 31.316 29.762 -0.478 0.000 1.446 260 H HN 0.557 nan 8.280 nan 0.000 0.496 261 V N 5.756 125.392 119.914 -0.463 0.000 2.311 261 V HA 0.151 4.270 4.120 -0.002 0.000 0.275 261 V C -0.744 175.131 176.094 -0.365 0.000 1.022 261 V CA -0.698 61.385 62.300 -0.362 0.000 0.830 261 V CB -0.075 31.632 31.823 -0.194 0.000 1.012 261 V HN 0.532 nan 8.190 nan 0.000 0.452 262 Y N 4.055 124.342 120.300 -0.022 0.000 2.342 262 Y HA 0.710 5.259 4.550 -0.002 0.000 0.338 262 Y C 0.107 176.016 175.900 0.015 0.000 0.965 262 Y CA -0.557 57.539 58.100 -0.007 0.000 1.159 262 Y CB 1.097 39.543 38.460 -0.023 0.000 1.157 262 Y HN 0.733 nan 8.280 nan 0.000 0.486 263 H N 1.339 120.429 119.070 0.033 0.000 2.961 263 H HA 0.260 4.815 4.556 -0.002 0.000 0.371 263 H C -0.326 174.997 175.328 -0.009 0.000 1.190 263 H CA -1.374 54.648 56.048 -0.044 0.000 1.138 263 H CB 1.789 31.493 29.762 -0.096 0.000 1.816 263 H HN 0.670 nan 8.280 nan 0.000 0.551 264 Q N 1.677 121.083 119.800 -0.656 0.000 2.307 264 Q HA 0.229 4.568 4.340 -0.002 0.000 0.216 264 Q C 0.271 176.038 176.000 -0.388 0.000 0.931 264 Q CA 0.576 56.117 55.803 -0.437 0.000 0.953 264 Q CB 0.117 28.628 28.738 -0.378 0.000 1.006 264 Q HN 0.675 nan 8.270 nan 0.000 0.472 265 G N 0.156 108.784 108.800 -0.288 0.000 3.314 265 G HA2 0.217 4.176 3.960 -0.002 0.000 0.230 265 G HA3 0.217 4.176 3.960 -0.002 0.000 0.230 265 G C -0.132 174.804 174.900 0.060 0.000 1.058 265 G CA -0.388 44.693 45.100 -0.033 0.000 0.926 265 G HN 0.241 nan 8.290 nan 0.000 0.564 266 L N 2.502 123.760 121.223 0.059 0.000 2.265 266 L HA 0.307 4.646 4.340 -0.002 0.000 0.288 266 L C -0.754 176.143 176.870 0.046 0.000 1.058 266 L CA -1.754 53.132 54.840 0.075 0.000 0.809 266 L CB 1.929 44.046 42.059 0.096 0.000 1.179 266 L HN -0.040 nan 8.230 nan 0.000 0.429 267 P HA -0.137 nan 4.420 nan 0.000 0.221 267 P C 0.074 177.395 177.300 0.034 0.000 1.145 267 P CA 1.084 64.202 63.100 0.030 0.000 0.795 267 P CB 0.573 32.290 31.700 0.029 0.000 0.775 268 E N -0.517 119.712 120.200 0.047 0.000 2.354 268 E HA 0.373 4.722 4.350 -0.002 0.000 0.283 268 E C -2.914 173.727 176.600 0.068 0.000 0.938 268 E CA -2.430 54.003 56.400 0.056 0.000 0.777 268 E CB 1.702 31.428 29.700 0.044 0.000 1.222 268 E HN -0.219 nan 8.360 nan 0.000 0.423 269 P HA -0.033 nan 4.420 nan 0.000 0.264 269 P C -0.736 176.564 177.300 0.000 0.000 1.179 269 P CA 0.404 63.540 63.100 0.059 0.000 0.763 269 P CB 0.363 32.153 31.700 0.150 0.000 0.806 270 L N 2.430 123.618 121.223 -0.060 0.000 2.395 270 L HA 0.363 4.702 4.340 -0.002 0.000 0.269 270 L C 0.715 177.551 176.870 -0.058 0.000 1.133 270 L CA 0.303 55.117 54.840 -0.043 0.000 0.812 270 L CB 0.642 42.668 42.059 -0.055 0.000 1.125 270 L HN 0.345 nan 8.230 nan 0.000 0.452 271 T N 3.543 118.069 114.554 -0.047 0.000 2.893 271 T HA 0.796 5.145 4.350 -0.002 0.000 0.293 271 T C -0.994 173.626 174.700 -0.133 0.000 1.027 271 T CA -0.483 61.534 62.100 -0.138 0.000 0.988 271 T CB 1.966 70.845 68.868 0.019 0.000 1.043 271 T HN 0.348 nan 8.240 nan 0.000 0.461 272 L N -0.060 121.040 121.223 -0.205 0.000 2.940 272 L HA 0.795 5.134 4.340 -0.002 0.000 0.270 272 L C -0.969 175.867 176.870 -0.058 0.000 1.030 272 L CA -1.174 53.611 54.840 -0.092 0.000 0.928 272 L CB 1.288 43.316 42.059 -0.052 0.000 1.506 272 L HN 0.578 nan 8.230 nan 0.000 0.405 273 R N -0.656 119.884 120.500 0.066 0.000 2.846 273 R HA 0.428 4.767 4.340 -0.002 0.000 0.263 273 R C -1.614 174.871 176.300 0.308 0.000 1.080 273 R CA -0.775 55.453 56.100 0.213 0.000 0.961 273 R CB 1.917 32.336 30.300 0.199 0.000 1.231 273 R HN 0.870 nan 8.270 nan 0.000 0.465 274 W N 2.139 123.564 121.300 0.208 0.000 2.210 274 W HA 0.065 4.724 4.660 -0.002 0.000 0.330 274 W C -1.070 175.518 176.519 0.115 0.000 1.334 274 W CA 0.426 57.877 57.345 0.176 0.000 1.227 274 W CB 0.697 30.277 29.460 0.201 0.000 1.178 274 W HN 0.482 nan 8.180 nan 0.000 0.560 275 E N 7.619 127.373 120.200 -0.744 0.000 2.325 275 E HA 0.183 4.532 4.350 -0.002 0.000 0.248 275 E C -2.130 173.647 176.600 -1.371 0.000 0.912 275 E CA -1.902 53.998 56.400 -0.833 0.000 0.782 275 E CB 1.614 31.105 29.700 -0.349 0.000 1.264 275 E HN 0.216 nan 8.360 nan 0.000 0.417 276 P HA 0.042 nan 4.420 nan 0.000 0.266 276 P C -2.198 174.846 177.300 -0.428 0.000 1.195 276 P CA -0.910 61.677 63.100 -0.854 0.000 0.768 276 P CB -0.283 31.182 31.700 -0.393 0.000 0.838 277 P HA -0.005 nan 4.420 nan 0.000 0.266 277 P C -1.619 175.616 177.300 -0.109 0.000 1.180 277 P CA -0.418 62.608 63.100 -0.123 0.000 0.765 277 P CB -0.929 30.748 31.700 -0.038 0.000 0.806 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.058 63.100 -0.069 0.000 0.800 278 P CB 0.000 31.668 31.700 -0.054 0.000 0.726