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 1jf1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTXXTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.807 174.900 -0.154 0.000 0.946 1 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 2 S N -0.205 115.362 115.700 -0.221 0.000 2.614 2 S HA 0.699 5.169 4.470 0.000 0.000 0.265 2 S C -0.554 173.732 174.600 -0.522 0.000 1.303 2 S CA -0.349 57.726 58.200 -0.208 0.000 1.000 2 S CB 0.522 63.654 63.200 -0.113 0.000 0.935 2 S HN 0.521 nan 8.310 nan 0.000 0.551 3 H N -0.189 118.868 119.070 -0.022 0.000 2.980 3 H HA 0.584 5.140 4.556 -0.000 0.000 0.367 3 H C -0.745 174.566 175.328 -0.028 0.000 1.206 3 H CA -0.620 55.395 56.048 -0.056 0.000 1.126 3 H CB 1.877 31.530 29.762 -0.182 0.000 1.838 3 H HN 0.699 nan 8.280 nan 0.000 0.552 4 S N 0.970 116.758 115.700 0.147 0.000 2.588 4 S HA 0.650 5.120 4.470 0.000 0.000 0.275 4 S C -0.745 173.959 174.600 0.173 0.000 1.130 4 S CA -0.964 57.326 58.200 0.149 0.000 0.855 4 S CB 2.829 66.120 63.200 0.151 0.000 1.116 4 S HN 0.594 nan 8.310 nan 0.000 0.472 5 M N 2.093 121.815 119.600 0.204 0.000 2.326 5 M HA 0.632 5.112 4.480 0.000 0.000 0.306 5 M C -1.589 174.837 176.300 0.209 0.000 1.054 5 M CA -0.333 55.099 55.300 0.220 0.000 0.922 5 M CB 1.539 34.290 32.600 0.252 0.000 1.632 5 M HN 0.786 nan 8.290 nan 0.000 0.436 6 R N 3.543 124.102 120.500 0.099 0.000 2.673 6 R HA 0.445 4.785 4.340 0.000 0.000 0.281 6 R C -2.137 173.927 176.300 -0.393 0.000 0.991 6 R CA -0.624 55.415 56.100 -0.102 0.000 0.896 6 R CB 2.102 32.279 30.300 -0.205 0.000 1.201 6 R HN 0.705 nan 8.270 nan 0.000 0.457 7 Y N 1.541 121.586 120.300 -0.425 0.000 2.364 7 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 7 Y C -0.359 174.928 175.900 -1.021 0.000 0.975 7 Y CA -0.556 57.157 58.100 -0.644 0.000 1.089 7 Y CB 1.507 39.547 38.460 -0.701 0.000 1.192 7 Y HN 0.377 nan 8.280 nan 0.000 0.454 8 F N 3.736 123.373 119.950 -0.521 0.000 2.507 8 F HA 0.609 5.136 4.527 0.000 0.000 0.325 8 F C -1.092 174.283 175.800 -0.708 0.000 1.116 8 F CA -1.049 56.710 58.000 -0.400 0.000 0.930 8 F CB 1.160 40.053 39.000 -0.179 0.000 1.146 8 F HN 0.206 nan 8.300 nan 0.000 0.447 9 F N 0.654 120.618 119.950 0.024 0.000 2.529 9 F HA 0.642 5.169 4.527 0.000 0.000 0.320 9 F C -0.138 175.528 175.800 -0.223 0.000 1.118 9 F CA -0.831 57.055 58.000 -0.190 0.000 0.915 9 F CB 2.422 41.348 39.000 -0.122 0.000 1.161 9 F HN 0.223 nan 8.300 nan 0.000 0.445 10 T N 1.495 115.942 114.554 -0.178 0.000 2.848 10 T HA 0.555 4.905 4.350 0.000 0.000 0.285 10 T C -0.844 173.813 174.700 -0.072 0.000 0.995 10 T CA -0.794 61.247 62.100 -0.098 0.000 0.970 10 T CB 1.695 70.516 68.868 -0.078 0.000 0.976 10 T HN 0.466 nan 8.240 nan 0.000 0.441 11 S N 1.893 117.626 115.700 0.054 0.000 2.532 11 S HA 0.728 5.198 4.470 0.000 0.000 0.299 11 S C -0.807 173.885 174.600 0.153 0.000 1.105 11 S CA -0.632 57.692 58.200 0.206 0.000 1.018 11 S CB 1.313 64.702 63.200 0.314 0.000 1.021 11 S HN 0.514 nan 8.310 nan 0.000 0.483 12 V N 3.313 123.313 119.914 0.143 0.000 2.525 12 V HA 0.482 4.602 4.120 0.000 0.000 0.299 12 V C 0.132 176.292 176.094 0.110 0.000 1.034 12 V CA -0.949 61.413 62.300 0.103 0.000 0.863 12 V CB 1.909 33.763 31.823 0.052 0.000 0.999 12 V HN 0.960 nan 8.190 nan 0.000 0.423 13 S N 4.926 120.698 115.700 0.120 0.000 2.585 13 S HA 0.570 5.040 4.470 0.000 0.000 0.273 13 S C -0.048 174.594 174.600 0.069 0.000 1.339 13 S CA -0.689 57.578 58.200 0.112 0.000 1.028 13 S CB 0.831 64.121 63.200 0.150 0.000 0.906 13 S HN 0.701 nan 8.310 nan 0.000 0.528 14 R N 1.345 121.882 120.500 0.062 0.000 2.547 14 R HA 0.314 4.654 4.340 0.000 0.000 0.280 14 R C -3.023 173.300 176.300 0.039 0.000 1.630 14 R CA -1.706 54.417 56.100 0.039 0.000 1.470 14 R CB 1.056 31.378 30.300 0.037 0.000 1.178 14 R HN 0.464 nan 8.270 nan 0.000 0.591 15 P HA -0.060 nan 4.420 nan 0.000 0.261 15 P C 0.858 178.174 177.300 0.027 0.000 1.183 15 P CA 1.123 64.246 63.100 0.039 0.000 0.761 15 P CB 0.701 32.423 31.700 0.037 0.000 0.785 16 G N 3.452 112.268 108.800 0.028 0.000 2.175 16 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 16 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 16 G C 0.711 175.622 174.900 0.018 0.000 0.979 16 G CA 0.113 45.225 45.100 0.021 0.000 0.663 16 G HN 0.591 nan 8.290 nan 0.000 0.533 17 R N -0.493 120.019 120.500 0.021 0.000 2.629 17 R HA 0.480 4.820 4.340 0.000 0.000 0.408 17 R C 1.440 177.754 176.300 0.024 0.000 1.057 17 R CA 0.474 56.585 56.100 0.019 0.000 1.119 17 R CB 0.557 30.867 30.300 0.016 0.000 1.403 17 R HN 1.301 nan 8.270 nan 0.000 0.576 18 G N 1.183 110.000 108.800 0.027 0.000 2.498 18 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 18 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 18 G C -0.653 174.271 174.900 0.040 0.000 1.170 18 G CA -0.636 44.482 45.100 0.030 0.000 0.944 18 G HN 0.197 nan 8.290 nan 0.000 0.567 19 E N 2.724 122.950 120.200 0.043 0.000 2.383 19 E HA 0.352 4.702 4.350 0.000 0.000 0.264 19 E C -1.716 174.928 176.600 0.073 0.000 1.050 19 E CA -0.922 55.512 56.400 0.056 0.000 0.896 19 E CB 0.669 30.403 29.700 0.057 0.000 0.982 19 E HN 0.438 nan 8.360 nan 0.000 0.424 20 P HA 0.108 nan 4.420 nan 0.000 0.272 20 P C -0.141 177.246 177.300 0.145 0.000 1.223 20 P CA -0.371 62.799 63.100 0.117 0.000 0.784 20 P CB 0.648 32.432 31.700 0.141 0.000 0.923 21 R N 1.714 122.297 120.500 0.138 0.000 2.490 21 R HA 0.433 4.773 4.340 0.000 0.000 0.280 21 R C -1.354 175.098 176.300 0.254 0.000 1.077 21 R CA -0.121 56.066 56.100 0.145 0.000 1.065 21 R CB -0.469 29.878 30.300 0.078 0.000 1.003 21 R HN 0.441 nan 8.270 nan 0.000 0.470 22 F N 5.438 125.451 119.950 0.104 0.000 2.562 22 F HA 0.556 5.083 4.527 0.000 0.000 0.319 22 F C -1.389 174.517 175.800 0.175 0.000 1.154 22 F CA -0.950 57.143 58.000 0.156 0.000 0.931 22 F CB 1.130 40.273 39.000 0.237 0.000 1.198 22 F HN 0.423 nan 8.300 nan 0.000 0.444 23 I N 5.394 125.673 120.570 -0.485 0.000 2.533 23 I HA 0.729 4.899 4.170 0.000 0.000 0.290 23 I C -0.862 174.940 176.117 -0.524 0.000 1.056 23 I CA -0.865 60.226 61.300 -0.349 0.000 1.057 23 I CB 1.993 39.881 38.000 -0.187 0.000 1.240 23 I HN 0.745 nan 8.210 nan 0.000 0.423 24 A N 6.114 128.755 122.820 -0.298 0.000 2.371 24 A HA 0.914 5.234 4.320 0.000 0.000 0.311 24 A C -0.891 176.580 177.584 -0.188 0.000 1.068 24 A CA -0.584 51.263 52.037 -0.315 0.000 0.744 24 A CB 1.781 20.717 19.000 -0.106 0.000 1.239 24 A HN 0.614 nan 8.150 nan 0.000 0.435 25 V N -0.669 119.119 119.914 -0.210 0.000 2.925 25 V HA 0.996 5.116 4.120 0.000 0.000 0.311 25 V C 0.002 176.048 176.094 -0.079 0.000 1.104 25 V CA -0.135 62.090 62.300 -0.126 0.000 0.954 25 V CB 1.533 33.325 31.823 -0.053 0.000 1.022 25 V HN 1.563 nan 8.190 nan 0.000 0.427 26 G N 1.553 110.165 108.800 -0.314 0.000 2.495 26 G HA2 0.723 4.683 3.960 0.000 0.000 0.318 26 G HA3 0.723 4.683 3.960 0.000 0.000 0.318 26 G C -2.027 172.678 174.900 -0.325 0.000 1.257 26 G CA -0.665 44.115 45.100 -0.532 0.000 0.962 26 G HN 0.700 nan 8.290 nan 0.000 0.483 27 Y N 0.239 120.625 120.300 0.143 0.000 2.512 27 Y HA 0.554 5.104 4.550 -0.000 0.000 0.348 27 Y C -0.182 175.973 175.900 0.425 0.000 0.990 27 Y CA -0.777 57.561 58.100 0.397 0.000 1.033 27 Y CB 2.972 41.630 38.460 0.329 0.000 1.259 27 Y HN 0.385 nan 8.280 nan 0.000 0.461 28 V N 4.092 124.323 119.914 0.529 0.000 2.409 28 V HA 0.311 4.431 4.120 0.000 0.000 0.291 28 V C -0.322 175.978 176.094 0.342 0.000 1.020 28 V CA -0.770 61.699 62.300 0.281 0.000 0.848 28 V CB 1.058 32.911 31.823 0.050 0.000 0.990 28 V HN 0.983 nan 8.190 nan 0.000 0.430 29 D N 3.209 123.779 120.400 0.282 0.000 3.608 29 D HA -0.235 4.405 4.640 0.000 0.000 0.152 29 D C 0.523 177.002 176.300 0.298 0.000 0.971 29 D CA 1.757 55.907 54.000 0.250 0.000 1.072 29 D CB -0.275 40.696 40.800 0.286 0.000 0.507 29 D HN 0.715 nan 8.370 nan 0.000 0.520 30 D N 0.628 121.222 120.400 0.325 0.000 2.395 30 D HA 0.126 4.766 4.640 0.000 0.000 0.226 30 D C -0.239 176.485 176.300 0.707 0.000 1.146 30 D CA 0.419 54.651 54.000 0.387 0.000 0.830 30 D CB 0.144 41.017 40.800 0.122 0.000 0.958 30 D HN 0.048 nan 8.370 nan 0.000 0.501 31 T N 0.991 115.951 114.554 0.678 0.000 2.772 31 T HA 0.163 4.513 4.350 0.000 0.000 0.288 31 T C 0.060 174.973 174.700 0.354 0.000 0.994 31 T CA -0.530 61.887 62.100 0.529 0.000 0.951 31 T CB 2.419 71.569 68.868 0.470 0.000 0.933 31 T HN -0.020 nan 8.240 nan 0.000 0.447 32 Q N 2.451 122.222 119.800 -0.048 0.000 2.352 32 Q HA 0.281 4.621 4.340 0.000 0.000 0.260 32 Q C -0.128 175.795 176.000 -0.129 0.000 0.976 32 Q CA -0.112 55.352 55.803 -0.565 0.000 0.881 32 Q CB 0.331 28.617 28.738 -0.754 0.000 1.235 32 Q HN 0.817 nan 8.270 nan 0.000 0.419 33 F N 2.241 121.998 119.950 -0.323 0.000 2.834 33 F HA 0.326 4.853 4.527 -0.000 0.000 0.332 33 F C -0.598 175.062 175.800 -0.233 0.000 1.056 33 F CA -0.372 57.407 58.000 -0.368 0.000 1.178 33 F CB 0.307 38.969 39.000 -0.563 0.000 1.037 33 F HN 0.198 nan 8.300 nan 0.000 0.580 34 V N 0.419 119.903 119.914 -0.717 0.000 3.147 34 V HA 0.918 5.038 4.120 0.000 0.000 0.306 34 V C -1.118 174.815 176.094 -0.268 0.000 1.209 34 V CA -1.165 60.915 62.300 -0.367 0.000 1.023 34 V CB 1.987 33.614 31.823 -0.326 0.000 1.059 34 V HN 0.573 nan 8.190 nan 0.000 0.435 35 R N 1.711 122.157 120.500 -0.091 0.000 2.739 35 R HA 0.874 5.214 4.340 0.000 0.000 0.271 35 R C -1.878 174.473 176.300 0.085 0.000 1.010 35 R CA -0.608 55.459 56.100 -0.054 0.000 0.897 35 R CB 1.674 31.912 30.300 -0.104 0.000 1.236 35 R HN 1.110 nan 8.270 nan 0.000 0.466 36 F N 1.179 121.093 119.950 -0.059 0.000 2.574 36 F HA 0.553 5.080 4.527 0.000 0.000 0.313 36 F C -1.747 174.045 175.800 -0.013 0.000 1.130 36 F CA -0.668 57.335 58.000 0.005 0.000 0.936 36 F CB 2.407 41.457 39.000 0.084 0.000 1.219 36 F HN 0.716 nan 8.300 nan 0.000 0.445 37 D N 2.834 122.775 120.400 -0.764 0.000 2.788 37 D HA 0.187 4.827 4.640 0.000 0.000 0.247 37 D C 0.574 176.493 176.300 -0.635 0.000 1.236 37 D CA 0.035 53.758 54.000 -0.462 0.000 0.898 37 D CB 2.236 42.879 40.800 -0.261 0.000 1.401 37 D HN 0.563 nan 8.370 nan 0.000 0.549 38 S N 2.580 118.131 115.700 -0.248 0.000 2.419 38 S HA -0.191 4.279 4.470 0.000 0.000 0.235 38 S C 0.858 175.408 174.600 -0.082 0.000 1.019 38 S CA 1.004 59.178 58.200 -0.043 0.000 0.982 38 S CB 0.042 63.385 63.200 0.238 0.000 0.789 38 S HN 0.407 nan 8.310 nan 0.000 0.490 39 D N 1.731 122.071 120.400 -0.100 0.000 2.339 39 D HA 0.491 5.131 4.640 0.000 0.000 0.217 39 D C 0.759 176.996 176.300 -0.104 0.000 1.050 39 D CA 0.474 54.431 54.000 -0.072 0.000 0.856 39 D CB 0.266 41.038 40.800 -0.046 0.000 0.922 39 D HN 0.603 nan 8.370 nan 0.000 0.518 40 A N 0.233 122.950 122.820 -0.172 0.000 2.272 40 A HA 0.629 4.949 4.320 0.000 0.000 0.275 40 A C 1.493 179.001 177.584 -0.126 0.000 1.096 40 A CA 0.199 52.141 52.037 -0.159 0.000 0.822 40 A CB 0.653 19.526 19.000 -0.212 0.000 1.088 40 A HN 0.109 nan 8.150 nan 0.000 0.495 41 A N -0.007 122.755 122.820 -0.097 0.000 1.930 41 A HA 0.024 4.344 4.320 0.000 0.000 0.215 41 A C 2.373 179.924 177.584 -0.054 0.000 1.176 41 A CA 2.040 54.038 52.037 -0.065 0.000 0.632 41 A CB -1.094 17.874 19.000 -0.054 0.000 0.819 41 A HN 1.594 nan 8.150 nan 0.000 0.445 42 S N -1.693 113.967 115.700 -0.066 0.000 2.402 42 S HA -0.165 4.305 4.470 0.000 0.000 0.229 42 S C 0.867 175.475 174.600 0.013 0.000 1.021 42 S CA 1.224 59.404 58.200 -0.033 0.000 0.974 42 S CB -0.290 62.885 63.200 -0.042 0.000 0.800 42 S HN 0.518 nan 8.310 nan 0.000 0.484 43 Q N 0.280 120.075 119.800 -0.009 0.000 2.475 43 Q HA -0.133 4.207 4.340 0.000 0.000 0.280 43 Q C -0.464 175.738 176.000 0.338 0.000 1.234 43 Q CA 1.036 56.919 55.803 0.133 0.000 0.873 43 Q CB -1.701 27.116 28.738 0.132 0.000 1.256 43 Q HN 0.776 nan 8.270 nan 0.000 0.475 44 R N -0.814 119.859 120.500 0.288 0.000 2.774 44 R HA 0.585 4.925 4.340 0.000 0.000 0.272 44 R C -0.149 176.410 176.300 0.431 0.000 1.000 44 R CA -1.261 55.041 56.100 0.337 0.000 0.906 44 R CB 0.878 31.277 30.300 0.165 0.000 1.227 44 R HN 0.083 nan 8.270 nan 0.000 0.468 45 M N 1.818 121.661 119.600 0.405 0.000 2.238 45 M HA 0.109 4.589 4.480 0.000 0.000 0.350 45 M C -0.830 175.668 176.300 0.330 0.000 1.321 45 M CA 1.049 56.588 55.300 0.399 0.000 1.097 45 M CB 0.408 33.204 32.600 0.327 0.000 1.713 45 M HN 0.404 nan 8.290 nan 0.000 0.455 46 E N 6.248 126.567 120.200 0.198 0.000 2.256 46 E HA 0.556 4.906 4.350 0.000 0.000 0.267 46 E C -2.586 174.004 176.600 -0.016 0.000 0.892 46 E CA -2.109 54.257 56.400 -0.057 0.000 0.775 46 E CB 1.456 31.094 29.700 -0.103 0.000 1.207 46 E HN 0.483 nan 8.360 nan 0.000 0.420 47 P HA 0.199 nan 4.420 nan 0.000 0.278 47 P C -0.303 176.931 177.300 -0.111 0.000 1.238 47 P CA -0.399 62.679 63.100 -0.036 0.000 0.794 47 P CB 1.124 32.731 31.700 -0.156 0.000 0.955 48 R N 0.351 120.774 120.500 -0.128 0.000 2.549 48 R HA 0.492 4.832 4.340 0.000 0.000 0.399 48 R C -0.176 176.003 176.300 -0.201 0.000 0.964 48 R CA -0.238 55.764 56.100 -0.163 0.000 1.173 48 R CB 0.821 31.014 30.300 -0.178 0.000 1.535 48 R HN 0.586 nan 8.270 nan 0.000 0.551 49 A N 1.206 123.842 122.820 -0.306 0.000 2.486 49 A HA 0.600 4.920 4.320 0.000 0.000 0.300 49 A C -2.125 175.173 177.584 -0.476 0.000 1.048 49 A CA -1.185 50.565 52.037 -0.478 0.000 0.696 49 A CB 1.942 20.357 19.000 -0.975 0.000 1.278 49 A HN -0.182 nan 8.150 nan 0.000 0.405 50 P HA -0.132 nan 4.420 nan 0.000 0.217 50 P C 1.236 178.501 177.300 -0.060 0.000 1.150 50 P CA 1.412 64.444 63.100 -0.113 0.000 0.832 50 P CB -0.135 31.572 31.700 0.011 0.000 0.787 51 W N -0.455 120.872 121.300 0.044 0.000 2.699 51 W HA 0.071 4.731 4.660 -0.000 0.000 0.249 51 W C 1.373 177.932 176.519 0.067 0.000 1.280 51 W CA -0.202 57.168 57.345 0.042 0.000 1.345 51 W CB -1.385 28.082 29.460 0.012 0.000 1.128 51 W HN -0.117 nan 8.180 nan 0.000 0.642 52 I N 1.543 121.974 120.570 -0.231 0.000 3.427 52 I HA -0.037 4.133 4.170 0.000 0.000 0.288 52 I C 2.173 178.439 176.117 0.248 0.000 1.249 52 I CA 0.936 62.220 61.300 -0.027 0.000 1.421 52 I CB -0.230 37.675 38.000 -0.159 0.000 1.086 52 I HN -0.150 nan 8.210 nan 0.000 0.448 53 E N 0.322 120.621 120.200 0.165 0.000 2.204 53 E HA -0.288 4.062 4.350 0.000 0.000 0.195 53 E C 1.852 178.602 176.600 0.250 0.000 0.990 53 E CA 1.282 57.805 56.400 0.205 0.000 0.821 53 E CB -0.133 29.595 29.700 0.047 0.000 0.750 53 E HN 0.714 nan 8.360 nan 0.000 0.477 54 Q N 0.946 120.868 119.800 0.202 0.000 2.364 54 Q HA -0.040 4.300 4.340 0.000 0.000 0.207 54 Q C 0.282 176.403 176.000 0.202 0.000 0.970 54 Q CA 0.555 56.465 55.803 0.179 0.000 0.888 54 Q CB -0.038 28.787 28.738 0.145 0.000 0.951 54 Q HN 0.034 nan 8.270 nan 0.000 0.469 55 E N 1.806 122.132 120.200 0.210 0.000 2.413 55 E HA 0.122 4.472 4.350 0.000 0.000 0.263 55 E C 0.312 177.108 176.600 0.326 0.000 1.015 55 E CA 0.650 57.101 56.400 0.085 0.000 0.916 55 E CB 0.569 29.968 29.700 -0.502 0.000 0.947 55 E HN 0.372 nan 8.360 nan 0.000 0.440 56 G N 2.493 111.446 108.800 0.255 0.000 2.588 56 G HA2 0.163 4.123 3.960 0.000 0.000 0.281 56 G HA3 0.163 4.123 3.960 0.000 0.000 0.281 56 G C -1.380 173.776 174.900 0.427 0.000 1.236 56 G CA -0.863 44.426 45.100 0.315 0.000 0.969 56 G HN 0.317 nan 8.290 nan 0.000 0.504 57 P HA -0.118 nan 4.420 nan 0.000 0.219 57 P C 1.110 178.574 177.300 0.273 0.000 1.146 57 P CA 1.089 64.393 63.100 0.341 0.000 0.808 57 P CB 0.302 32.131 31.700 0.215 0.000 0.779 58 E N -0.706 119.624 120.200 0.217 0.000 2.106 58 E HA -0.191 4.159 4.350 0.000 0.000 0.192 58 E C 2.168 178.849 176.600 0.136 0.000 0.984 58 E CA 0.966 57.461 56.400 0.159 0.000 0.806 58 E CB -1.053 28.738 29.700 0.152 0.000 0.750 58 E HN 0.392 nan 8.360 nan 0.000 0.458 59 Y N 0.169 120.473 120.300 0.008 0.000 2.114 59 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 59 Y C 2.047 177.797 175.900 -0.250 0.000 1.143 59 Y CA 1.795 59.792 58.100 -0.172 0.000 1.135 59 Y CB -0.580 37.700 38.460 -0.301 0.000 0.980 59 Y HN -0.019 nan 8.280 nan 0.000 0.499 60 W N 0.794 122.217 121.300 0.205 0.000 2.363 60 W HA -0.152 4.508 4.660 -0.000 0.000 0.296 60 W C 2.119 178.629 176.519 -0.014 0.000 1.212 60 W CA 1.101 58.492 57.345 0.077 0.000 1.260 60 W CB -0.409 29.145 29.460 0.158 0.000 1.131 60 W HN 0.073 nan 8.180 nan 0.000 0.530 61 D N -0.506 120.007 120.400 0.189 0.000 2.117 61 D HA -0.117 4.523 4.640 0.000 0.000 0.197 61 D C 2.418 178.717 176.300 -0.002 0.000 0.987 61 D CA 1.828 55.887 54.000 0.099 0.000 0.829 61 D CB -1.099 39.756 40.800 0.092 0.000 0.961 61 D HN 0.190 nan 8.370 nan 0.000 0.460 62 G N 0.950 109.709 108.800 -0.069 0.000 2.421 62 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 62 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 62 G C 1.531 176.299 174.900 -0.220 0.000 1.171 62 G CA 0.525 45.541 45.100 -0.140 0.000 0.775 62 G HN 0.138 nan 8.290 nan 0.000 0.543 63 E N 0.465 120.457 120.200 -0.347 0.000 2.106 63 E HA -0.075 4.275 4.350 0.000 0.000 0.192 63 E C 2.763 179.252 176.600 -0.185 0.000 0.984 63 E CA 1.243 57.428 56.400 -0.358 0.000 0.806 63 E CB -0.813 28.565 29.700 -0.536 0.000 0.750 63 E HN 0.327 nan 8.360 nan 0.000 0.458 64 T N 1.158 115.670 114.554 -0.070 0.000 2.737 64 T HA -0.150 4.200 4.350 0.000 0.000 0.265 64 T C 1.942 176.582 174.700 -0.100 0.000 1.038 64 T CA 1.456 63.538 62.100 -0.031 0.000 1.144 64 T CB -0.096 68.820 68.868 0.080 0.000 0.866 64 T HN 0.174 nan 8.240 nan 0.000 0.434 65 R N 1.188 121.641 120.500 -0.078 0.000 2.091 65 R HA -0.088 4.252 4.340 0.000 0.000 0.238 65 R C 2.202 178.437 176.300 -0.109 0.000 1.136 65 R CA 1.540 57.592 56.100 -0.080 0.000 0.959 65 R CB -0.070 30.195 30.300 -0.059 0.000 0.856 65 R HN 0.298 nan 8.270 nan 0.000 0.437 66 K N -0.186 120.134 120.400 -0.132 0.000 2.103 66 K HA -0.055 4.265 4.320 0.000 0.000 0.204 66 K C 1.976 178.490 176.600 -0.144 0.000 1.052 66 K CA 1.058 57.280 56.287 -0.108 0.000 0.945 66 K CB -0.055 32.359 32.500 -0.143 0.000 0.722 66 K HN 0.062 nan 8.250 nan 0.000 0.443 67 V N 1.748 121.499 119.914 -0.272 0.000 2.548 67 V HA -0.205 3.915 4.120 0.000 0.000 0.249 67 V C 1.720 177.602 176.094 -0.353 0.000 1.055 67 V CA 1.689 63.791 62.300 -0.330 0.000 1.065 67 V CB -0.157 31.452 31.823 -0.356 0.000 0.681 67 V HN 0.233 nan 8.190 nan 0.000 0.462 68 K N -0.045 120.134 120.400 -0.369 0.000 2.097 68 K HA -0.033 4.287 4.320 0.000 0.000 0.205 68 K C 2.225 178.700 176.600 -0.208 0.000 1.050 68 K CA 1.294 57.390 56.287 -0.318 0.000 0.938 68 K CB -0.342 32.041 32.500 -0.194 0.000 0.718 68 K HN 0.538 nan 8.250 nan 0.000 0.442 69 A N 0.914 123.661 122.820 -0.122 0.000 1.898 69 A HA -0.185 4.135 4.320 0.000 0.000 0.216 69 A C 1.667 179.198 177.584 -0.088 0.000 1.181 69 A CA 1.498 53.482 52.037 -0.088 0.000 0.620 69 A CB -0.670 18.299 19.000 -0.051 0.000 0.819 69 A HN 0.250 nan 8.150 nan 0.000 0.442 70 H N -0.541 118.396 119.070 -0.221 0.000 2.353 70 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 70 H C 2.648 177.781 175.328 -0.325 0.000 1.090 70 H CA 1.640 57.578 56.048 -0.184 0.000 1.327 70 H CB -0.282 29.431 29.762 -0.082 0.000 1.383 70 H HN 0.520 nan 8.280 nan 0.000 0.508 71 S N -0.178 115.158 115.700 -0.608 0.000 2.359 71 S HA -0.258 4.212 4.470 0.000 0.000 0.224 71 S C 2.220 176.558 174.600 -0.437 0.000 1.035 71 S CA 1.706 59.227 58.200 -1.132 0.000 1.018 71 S CB -0.108 62.545 63.200 -0.912 0.000 0.876 71 S HN 0.395 nan 8.310 nan 0.000 0.448 72 Q N 0.752 120.394 119.800 -0.263 0.000 2.084 72 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 72 Q C 2.081 178.003 176.000 -0.129 0.000 0.978 72 Q CA 2.466 58.178 55.803 -0.151 0.000 0.844 72 Q CB -1.215 27.450 28.738 -0.121 0.000 0.898 72 Q HN 0.585 nan 8.270 nan 0.000 0.426 73 T N -0.463 113.994 114.554 -0.162 0.000 2.746 73 T HA -0.142 4.208 4.350 0.000 0.000 0.267 73 T C 1.273 175.868 174.700 -0.175 0.000 1.039 73 T CA 1.692 63.682 62.100 -0.184 0.000 1.142 73 T CB -0.406 68.301 68.868 -0.268 0.000 0.866 73 T HN 0.507 nan 8.240 nan 0.000 0.444 74 H N 0.302 119.342 119.070 -0.050 0.000 2.423 74 H HA 0.092 4.648 4.556 0.000 0.000 0.297 74 H C 2.484 177.830 175.328 0.030 0.000 1.075 74 H CA 1.284 57.363 56.048 0.051 0.000 1.342 74 H CB 0.016 29.855 29.762 0.128 0.000 1.395 74 H HN 0.160 nan 8.280 nan 0.000 0.530 75 R N 0.434 120.971 120.500 0.061 0.000 2.081 75 R HA -0.123 4.217 4.340 0.000 0.000 0.235 75 R C 1.834 178.141 176.300 0.011 0.000 1.131 75 R CA 1.440 57.566 56.100 0.042 0.000 0.960 75 R CB -0.298 30.003 30.300 0.001 0.000 0.856 75 R HN 0.153 nan 8.270 nan 0.000 0.436 76 V N 1.594 121.491 119.914 -0.028 0.000 2.295 76 V HA -0.232 3.888 4.120 0.000 0.000 0.246 76 V C 1.687 177.735 176.094 -0.077 0.000 1.049 76 V CA 2.100 64.367 62.300 -0.055 0.000 1.024 76 V CB -0.539 31.241 31.823 -0.072 0.000 0.648 76 V HN 0.383 nan 8.190 nan 0.000 0.447 77 D N 0.238 120.601 120.400 -0.062 0.000 2.133 77 D HA -0.183 4.457 4.640 0.000 0.000 0.195 77 D C 2.134 178.369 176.300 -0.107 0.000 0.997 77 D CA 1.304 55.254 54.000 -0.085 0.000 0.840 77 D CB -0.382 40.444 40.800 0.044 0.000 0.947 77 D HN 0.335 nan 8.370 nan 0.000 0.452 78 L N 0.414 121.639 121.223 0.003 0.000 2.043 78 L HA -0.150 4.190 4.340 0.000 0.000 0.212 78 L C 2.561 179.400 176.870 -0.051 0.000 1.075 78 L CA 1.614 56.472 54.840 0.030 0.000 0.752 78 L CB -0.687 41.443 42.059 0.118 0.000 0.891 78 L HN 0.122 nan 8.230 nan 0.000 0.432 79 G N -1.369 107.391 108.800 -0.066 0.000 2.402 79 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 79 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 79 G C 1.562 176.347 174.900 -0.191 0.000 1.162 79 G CA 1.108 46.155 45.100 -0.089 0.000 0.777 79 G HN 0.282 nan 8.290 nan 0.000 0.539 80 T N 1.477 115.861 114.554 -0.285 0.000 2.746 80 T HA -0.045 4.305 4.350 0.000 0.000 0.267 80 T C 2.432 176.678 174.700 -0.756 0.000 1.039 80 T CA 0.940 62.726 62.100 -0.523 0.000 1.142 80 T CB -0.204 68.313 68.868 -0.584 0.000 0.866 80 T HN 0.141 nan 8.240 nan 0.000 0.444 81 L N 0.388 121.239 121.223 -0.620 0.000 2.056 81 L HA -0.019 4.321 4.340 0.000 0.000 0.207 81 L C 2.839 179.573 176.870 -0.226 0.000 1.078 81 L CA 1.196 55.685 54.840 -0.585 0.000 0.749 81 L CB -0.465 40.993 42.059 -1.002 0.000 0.901 81 L HN 0.131 nan 8.230 nan 0.000 0.433 82 R N 0.217 120.615 120.500 -0.170 0.000 2.105 82 R HA -0.156 4.184 4.340 0.000 0.000 0.239 82 R C 2.204 178.495 176.300 -0.014 0.000 1.135 82 R CA 1.488 57.558 56.100 -0.050 0.000 0.967 82 R CB -0.402 29.874 30.300 -0.041 0.000 0.861 82 R HN 0.414 nan 8.270 nan 0.000 0.442 83 G N -0.479 108.263 108.800 -0.097 0.000 2.394 83 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 83 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 83 G C 0.914 175.839 174.900 0.040 0.000 1.176 83 G CA 0.389 45.459 45.100 -0.050 0.000 0.786 83 G HN 0.270 nan 8.290 nan 0.000 0.533 84 Y N -0.039 120.173 120.300 -0.146 0.000 2.207 84 Y HA -0.048 4.502 4.550 -0.000 0.000 0.287 84 Y C 2.073 177.767 175.900 -0.343 0.000 1.156 84 Y CA 0.138 58.067 58.100 -0.285 0.000 1.182 84 Y CB -0.741 37.452 38.460 -0.445 0.000 0.979 84 Y HN 0.316 nan 8.280 nan 0.000 0.521 85 Y N -0.395 119.989 120.300 0.139 0.000 2.468 85 Y HA 0.134 4.684 4.550 0.000 0.000 0.268 85 Y C 0.942 176.883 175.900 0.069 0.000 1.177 85 Y CA -0.376 57.791 58.100 0.111 0.000 1.265 85 Y CB -0.490 38.058 38.460 0.148 0.000 1.103 85 Y HN 0.053 nan 8.280 nan 0.000 0.522 86 N N 1.767 120.555 118.700 0.148 0.000 2.699 86 N HA -0.251 4.489 4.740 0.000 0.000 0.256 86 N C -0.812 174.761 175.510 0.105 0.000 0.993 86 N CA 0.566 53.674 53.050 0.098 0.000 0.759 86 N CB -0.778 37.755 38.487 0.077 0.000 0.906 86 N HN 0.496 nan 8.380 nan 0.000 0.541 87 Q N -0.255 119.606 119.800 0.102 0.000 2.227 87 Q HA 0.427 4.767 4.340 0.000 0.000 0.245 87 Q C 0.640 176.691 176.000 0.084 0.000 0.926 87 Q CA -0.368 55.488 55.803 0.089 0.000 0.895 87 Q CB 1.014 29.762 28.738 0.018 0.000 1.230 87 Q HN 0.539 nan 8.270 nan 0.000 0.450 88 S N 0.367 116.130 115.700 0.106 0.000 2.608 88 S HA 0.039 4.509 4.470 0.000 0.000 0.261 88 S C 0.418 175.082 174.600 0.108 0.000 1.314 88 S CA -0.424 57.831 58.200 0.091 0.000 0.992 88 S CB 0.604 63.853 63.200 0.082 0.000 0.935 88 S HN 0.664 nan 8.310 nan 0.000 0.564 89 E N 0.272 120.521 120.200 0.081 0.000 2.489 89 E HA 0.128 4.478 4.350 0.000 0.000 0.193 89 E C 1.772 178.421 176.600 0.082 0.000 1.057 89 E CA 0.425 56.875 56.400 0.083 0.000 0.866 89 E CB -0.187 29.546 29.700 0.056 0.000 0.916 89 E HN 0.753 nan 8.360 nan 0.000 0.500 90 A N 1.589 124.455 122.820 0.076 0.000 2.016 90 A HA 0.094 4.414 4.320 0.000 0.000 0.217 90 A C 1.407 179.015 177.584 0.040 0.000 1.162 90 A CA 0.915 52.983 52.037 0.052 0.000 0.662 90 A CB -0.090 18.934 19.000 0.040 0.000 0.812 90 A HN 0.221 nan 8.150 nan 0.000 0.450 91 G N -0.918 107.921 108.800 0.065 0.000 2.434 91 G HA2 0.442 4.402 3.960 0.000 0.000 0.330 91 G HA3 0.442 4.402 3.960 0.000 0.000 0.330 91 G C -0.269 174.556 174.900 -0.125 0.000 1.155 91 G CA 0.215 45.284 45.100 -0.051 0.000 0.917 91 G HN 0.220 nan 8.290 nan 0.000 0.493 92 S N -0.010 115.548 115.700 -0.237 0.000 2.562 92 S HA 0.476 4.946 4.470 0.000 0.000 0.275 92 S C -0.355 173.959 174.600 -0.476 0.000 1.281 92 S CA -0.650 57.437 58.200 -0.189 0.000 1.045 92 S CB 0.213 63.344 63.200 -0.114 0.000 0.962 92 S HN 0.561 nan 8.310 nan 0.000 0.503 93 H N 1.620 120.694 119.070 0.007 0.000 2.834 93 H HA 0.471 5.027 4.556 0.000 0.000 0.369 93 H C -0.689 174.640 175.328 0.002 0.000 1.174 93 H CA -0.618 55.401 56.048 -0.048 0.000 1.165 93 H CB 1.955 31.725 29.762 0.013 0.000 1.820 93 H HN 0.539 nan 8.280 nan 0.000 0.558 94 T N 1.729 116.309 114.554 0.044 0.000 2.848 94 T HA 0.359 4.710 4.350 0.000 0.000 0.285 94 T C -0.251 174.545 174.700 0.160 0.000 0.995 94 T CA -0.608 61.535 62.100 0.072 0.000 0.970 94 T CB 1.744 70.605 68.868 -0.012 0.000 0.976 94 T HN 0.155 nan 8.240 nan 0.000 0.441 95 V N 3.487 123.511 119.914 0.182 0.000 2.555 95 V HA 0.520 4.640 4.120 0.000 0.000 0.302 95 V C -0.501 175.589 176.094 -0.007 0.000 1.038 95 V CA -0.681 61.704 62.300 0.142 0.000 0.887 95 V CB 1.911 33.864 31.823 0.217 0.000 0.991 95 V HN 0.833 nan 8.190 nan 0.000 0.434 96 Q N 3.518 123.255 119.800 -0.104 0.000 2.347 96 Q HA 0.637 4.977 4.340 0.000 0.000 0.271 96 Q C -0.889 175.059 176.000 -0.088 0.000 1.064 96 Q CA -0.682 55.091 55.803 -0.050 0.000 0.800 96 Q CB 3.209 31.965 28.738 0.031 0.000 1.304 96 Q HN 0.637 nan 8.270 nan 0.000 0.438 97 R N 2.594 123.151 120.500 0.096 0.000 2.686 97 R HA 0.631 4.971 4.340 0.000 0.000 0.283 97 R C -1.631 174.871 176.300 0.337 0.000 0.978 97 R CA -0.590 55.648 56.100 0.230 0.000 0.897 97 R CB 1.660 32.199 30.300 0.400 0.000 1.192 97 R HN 0.593 nan 8.270 nan 0.000 0.457 98 M N 5.002 124.737 119.600 0.225 0.000 2.386 98 M HA 0.360 4.840 4.480 0.000 0.000 0.293 98 M C -2.117 174.320 176.300 0.228 0.000 1.120 98 M CA -0.639 54.706 55.300 0.076 0.000 0.909 98 M CB 1.916 34.512 32.600 -0.008 0.000 1.661 98 M HN 0.724 nan 8.290 nan 0.000 0.452 99 Y N 1.396 121.845 120.300 0.249 0.000 2.609 99 Y HA 0.924 5.474 4.550 0.000 0.000 0.336 99 Y C -0.586 175.600 175.900 0.477 0.000 1.129 99 Y CA -0.509 57.847 58.100 0.426 0.000 1.040 99 Y CB 1.066 39.835 38.460 0.515 0.000 1.310 99 Y HN 0.962 nan 8.280 nan 0.000 0.460 100 G N -0.554 108.724 108.800 0.796 0.000 2.317 100 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 100 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 100 G C -1.604 173.448 174.900 0.253 0.000 1.287 100 G CA -0.400 45.073 45.100 0.621 0.000 0.850 100 G HN 1.675 nan 8.290 nan 0.000 0.515 101 c N -1.024 117.717 118.600 0.235 0.000 3.090 101 c HA 0.919 5.489 4.570 0.000 0.000 0.305 101 c C -1.374 172.789 174.090 0.122 0.000 1.292 101 c CA -1.200 55.146 56.329 0.029 0.000 1.482 101 c CB 1.755 44.345 42.510 0.135 0.000 1.897 101 c HN 0.744 nan 8.230 nan 0.000 0.469 102 D N 0.848 121.241 120.400 -0.012 0.000 2.342 102 D HA 0.692 5.332 4.640 0.000 0.000 0.243 102 D C -0.369 175.866 176.300 -0.109 0.000 1.019 102 D CA -0.071 53.933 54.000 0.007 0.000 0.864 102 D CB 2.172 42.985 40.800 0.021 0.000 1.315 102 D HN 0.948 nan 8.370 nan 0.000 0.468 103 V N -1.466 118.430 119.914 -0.029 0.000 2.914 103 V HA 0.952 5.072 4.120 0.000 0.000 0.314 103 V C 0.561 176.680 176.094 0.042 0.000 1.084 103 V CA -0.806 61.494 62.300 -0.000 0.000 0.963 103 V CB 1.535 33.392 31.823 0.057 0.000 1.025 103 V HN 0.503 nan 8.190 nan 0.000 0.432 104 G N 1.275 110.116 108.800 0.068 0.000 2.535 104 G HA2 0.389 4.349 3.960 0.000 0.000 0.282 104 G HA3 0.389 4.349 3.960 0.000 0.000 0.282 104 G C 0.818 175.835 174.900 0.195 0.000 1.350 104 G CA 0.120 45.268 45.100 0.080 0.000 1.039 104 G HN 0.997 nan 8.290 nan 0.000 0.509 105 S N 0.310 116.093 115.700 0.139 0.000 2.440 105 S HA -0.134 4.336 4.470 0.000 0.000 0.238 105 S C 1.690 176.393 174.600 0.172 0.000 1.010 105 S CA 1.638 59.942 58.200 0.173 0.000 0.972 105 S CB -0.184 63.057 63.200 0.069 0.000 0.774 105 S HN 0.773 nan 8.310 nan 0.000 0.501 106 D N -1.392 119.089 120.400 0.136 0.000 2.328 106 D HA -0.055 4.585 4.640 0.000 0.000 0.221 106 D C -0.203 176.208 176.300 0.186 0.000 1.072 106 D CA -0.210 53.822 54.000 0.054 0.000 0.850 106 D CB -0.489 40.332 40.800 0.036 0.000 0.922 106 D HN 0.349 nan 8.370 nan 0.000 0.516 107 W N 0.846 122.172 121.300 0.042 0.000 3.834 107 W HA -0.235 4.425 4.660 -0.000 0.000 0.320 107 W C -0.223 176.320 176.519 0.041 0.000 1.201 107 W CA -0.544 56.829 57.345 0.048 0.000 0.701 107 W CB -2.574 26.900 29.460 0.024 0.000 2.264 107 W HN 0.090 nan 8.180 nan 0.000 1.413 108 R N 0.127 120.770 120.500 0.238 0.000 2.486 108 R HA 0.447 4.787 4.340 0.000 0.000 0.286 108 R C 0.334 176.729 176.300 0.158 0.000 0.999 108 R CA -1.219 54.989 56.100 0.179 0.000 0.993 108 R CB 0.622 31.003 30.300 0.135 0.000 1.084 108 R HN -0.127 nan 8.270 nan 0.000 0.487 109 F N 2.661 122.637 119.950 0.042 0.000 2.604 109 F HA -0.150 4.377 4.527 0.000 0.000 0.393 109 F C 0.405 176.217 175.800 0.021 0.000 1.043 109 F CA 0.772 58.782 58.000 0.017 0.000 1.227 109 F CB 0.410 39.405 39.000 -0.008 0.000 1.016 109 F HN 0.442 nan 8.300 nan 0.000 0.556 110 L N 4.751 125.455 121.223 -0.866 0.000 2.519 110 L HA 0.319 4.659 4.340 0.000 0.000 0.194 110 L C 0.509 176.810 176.870 -0.949 0.000 1.072 110 L CA -0.043 54.422 54.840 -0.624 0.000 0.845 110 L CB 0.280 42.158 42.059 -0.301 0.000 1.138 110 L HN 0.644 nan 8.230 nan 0.000 0.487 111 R N -0.876 118.897 120.500 -1.212 0.000 2.692 111 R HA 0.501 4.841 4.340 0.000 0.000 0.269 111 R C -1.522 174.449 176.300 -0.547 0.000 1.030 111 R CA -0.306 55.383 56.100 -0.685 0.000 0.882 111 R CB 1.983 32.176 30.300 -0.180 0.000 1.250 111 R HN 0.051 nan 8.270 nan 0.000 0.465 112 G N 1.335 110.019 108.800 -0.193 0.000 2.569 112 G HA2 0.734 4.694 3.960 0.000 0.000 0.300 112 G HA3 0.734 4.694 3.960 0.000 0.000 0.300 112 G C -1.943 172.566 174.900 -0.653 0.000 1.269 112 G CA -0.562 44.298 45.100 -0.400 0.000 0.959 112 G HN 0.461 nan 8.290 nan 0.000 0.478 113 Y N -1.675 118.791 120.300 0.277 0.000 2.624 113 Y HA 0.743 5.293 4.550 0.000 0.000 0.334 113 Y C -0.890 175.244 175.900 0.391 0.000 1.155 113 Y CA -1.850 56.413 58.100 0.273 0.000 1.046 113 Y CB 1.616 40.200 38.460 0.208 0.000 1.316 113 Y HN 0.867 nan 8.280 nan 0.000 0.457 114 H N 0.291 119.643 119.070 0.469 0.000 3.287 114 H HA 0.568 5.124 4.556 0.000 0.000 0.330 114 H C -1.869 173.778 175.328 0.530 0.000 1.064 114 H CA -0.255 56.100 56.048 0.512 0.000 1.544 114 H CB 1.228 31.233 29.762 0.404 0.000 1.918 114 H HN 0.778 nan 8.280 nan 0.000 0.477 115 Q N 3.715 123.649 119.800 0.223 0.000 2.394 115 Q HA 0.348 4.688 4.340 0.000 0.000 0.273 115 Q C -1.663 174.543 176.000 0.344 0.000 1.089 115 Q CA -1.134 54.873 55.803 0.340 0.000 0.812 115 Q CB 3.293 32.200 28.738 0.282 0.000 1.353 115 Q HN 0.620 nan 8.270 nan 0.000 0.438 116 Y N 0.158 120.655 120.300 0.329 0.000 2.457 116 Y HA 0.718 5.269 4.550 0.000 0.000 0.343 116 Y C -1.545 174.577 175.900 0.370 0.000 0.994 116 Y CA -0.666 57.656 58.100 0.370 0.000 1.031 116 Y CB 1.736 40.493 38.460 0.496 0.000 1.246 116 Y HN 0.728 nan 8.280 nan 0.000 0.449 117 A N 4.248 127.251 122.820 0.305 0.000 2.454 117 A HA 0.678 4.998 4.320 0.000 0.000 0.302 117 A C -2.596 175.176 177.584 0.312 0.000 1.079 117 A CA -0.573 51.666 52.037 0.338 0.000 0.731 117 A CB 1.288 20.405 19.000 0.194 0.000 1.299 117 A HN 0.667 nan 8.150 nan 0.000 0.413 118 Y N 1.087 121.497 120.300 0.182 0.000 2.361 118 Y HA 0.432 4.983 4.550 0.000 0.000 0.337 118 Y C -0.307 175.622 175.900 0.050 0.000 0.965 118 Y CA -1.086 57.059 58.100 0.075 0.000 1.091 118 Y CB 1.253 39.716 38.460 0.004 0.000 1.182 118 Y HN 0.888 nan 8.280 nan 0.000 0.450 119 D N 4.483 124.663 120.400 -0.367 0.000 2.701 119 D HA -0.185 4.455 4.640 0.000 0.000 0.235 119 D C 1.176 177.399 176.300 -0.127 0.000 1.155 119 D CA 1.991 55.796 54.000 -0.325 0.000 0.649 119 D CB -1.116 39.387 40.800 -0.495 0.000 1.050 119 D HN 1.270 nan 8.370 nan 0.000 0.425 120 G N -0.843 107.933 108.800 -0.041 0.000 2.179 120 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 120 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 120 G C 0.296 175.218 174.900 0.036 0.000 0.977 120 G CA 0.825 45.924 45.100 -0.002 0.000 0.641 120 G HN 0.511 nan 8.290 nan 0.000 0.533 121 K N 0.328 120.771 120.400 0.072 0.000 2.385 121 K HA 0.432 4.752 4.320 0.000 0.000 0.248 121 K C -0.841 175.877 176.600 0.195 0.000 0.955 121 K CA -1.152 55.201 56.287 0.111 0.000 0.816 121 K CB 1.299 33.855 32.500 0.094 0.000 1.250 121 K HN 0.023 nan 8.250 nan 0.000 0.434 122 D N 1.287 121.799 120.400 0.188 0.000 2.525 122 D HA -0.109 4.531 4.640 0.000 0.000 0.235 122 D C 0.015 176.512 176.300 0.328 0.000 1.137 122 D CA 0.825 54.972 54.000 0.245 0.000 0.868 122 D CB 0.421 41.332 40.800 0.185 0.000 1.180 122 D HN 0.497 nan 8.370 nan 0.000 0.465 123 Y N 2.380 122.841 120.300 0.269 0.000 2.697 123 Y HA 0.386 4.936 4.550 -0.000 0.000 0.268 123 Y C 0.048 176.047 175.900 0.165 0.000 1.092 123 Y CA 0.017 58.274 58.100 0.261 0.000 1.304 123 Y CB 0.735 39.431 38.460 0.394 0.000 1.446 123 Y HN 0.425 nan 8.280 nan 0.000 0.491 124 I N 0.692 121.398 120.570 0.227 0.000 2.787 124 I HA 0.648 4.818 4.170 0.000 0.000 0.294 124 I C -1.936 174.439 176.117 0.430 0.000 1.365 124 I CA -0.897 60.468 61.300 0.109 0.000 1.029 124 I CB 1.998 39.852 38.000 -0.244 0.000 1.313 124 I HN 0.150 nan 8.210 nan 0.000 0.431 125 A N 5.901 129.020 122.820 0.498 0.000 2.539 125 A HA 0.713 5.033 4.320 0.000 0.000 0.296 125 A C -1.918 176.037 177.584 0.618 0.000 1.073 125 A CA -0.530 51.859 52.037 0.586 0.000 0.700 125 A CB 1.735 20.960 19.000 0.376 0.000 1.296 125 A HN 0.621 nan 8.150 nan 0.000 0.405 126 L N 1.335 122.838 121.223 0.468 0.000 2.371 126 L HA 0.388 4.728 4.340 0.000 0.000 0.272 126 L C 0.450 177.343 176.870 0.039 0.000 1.124 126 L CA 0.311 55.111 54.840 -0.066 0.000 0.816 126 L CB 0.406 42.357 42.059 -0.180 0.000 1.129 126 L HN 0.720 nan 8.230 nan 0.000 0.448 127 K N 2.912 123.275 120.400 -0.062 0.000 2.120 127 K HA 0.078 4.398 4.320 0.000 0.000 0.245 127 K C 0.735 177.346 176.600 0.019 0.000 1.024 127 K CA -0.370 55.926 56.287 0.015 0.000 0.906 127 K CB 0.618 33.117 32.500 -0.003 0.000 1.051 127 K HN 0.655 nan 8.250 nan 0.000 0.491 128 E N 1.158 121.391 120.200 0.056 0.000 2.265 128 E HA -0.210 4.140 4.350 0.000 0.000 0.196 128 E C 0.932 177.559 176.600 0.045 0.000 0.996 128 E CA 1.427 57.869 56.400 0.070 0.000 0.832 128 E CB 0.123 29.870 29.700 0.078 0.000 0.756 128 E HN 0.539 nan 8.360 nan 0.000 0.491 129 D N 0.085 120.491 120.400 0.009 0.000 2.363 129 D HA -0.165 4.475 4.640 0.000 0.000 0.220 129 D C 1.020 177.292 176.300 -0.047 0.000 0.994 129 D CA 0.290 54.286 54.000 -0.007 0.000 0.890 129 D CB -0.358 40.431 40.800 -0.019 0.000 0.906 129 D HN 0.323 nan 8.370 nan 0.000 0.530 130 L N -1.453 119.721 121.223 -0.081 0.000 4.001 130 L HA -0.287 4.053 4.340 0.000 0.000 0.413 130 L C 0.644 177.387 176.870 -0.213 0.000 1.185 130 L CA 0.553 55.303 54.840 -0.150 0.000 0.963 130 L CB -1.788 40.216 42.059 -0.093 0.000 1.976 130 L HN 0.190 nan 8.230 nan 0.000 0.939 131 R N -1.020 119.350 120.500 -0.217 0.000 2.541 131 R HA 0.247 4.587 4.340 0.000 0.000 0.332 131 R C 0.285 176.451 176.300 -0.222 0.000 0.951 131 R CA 0.699 56.682 56.100 -0.196 0.000 1.136 131 R CB 1.212 31.445 30.300 -0.111 0.000 1.449 131 R HN 0.454 nan 8.270 nan 0.000 0.531 132 S N -1.298 114.208 115.700 -0.324 0.000 2.596 132 S HA 0.577 5.047 4.470 0.000 0.000 0.270 132 S C -1.581 172.810 174.600 -0.348 0.000 1.155 132 S CA -1.053 57.006 58.200 -0.235 0.000 0.827 132 S CB 1.299 64.469 63.200 -0.049 0.000 1.130 132 S HN 0.196 nan 8.310 nan 0.000 0.467 133 W N 0.260 121.604 121.300 0.073 0.000 2.706 133 W HA 0.659 5.319 4.660 -0.000 0.000 0.346 133 W C -0.480 176.064 176.519 0.041 0.000 1.071 133 W CA -0.580 56.813 57.345 0.081 0.000 1.206 133 W CB 2.097 31.604 29.460 0.078 0.000 1.413 133 W HN 0.611 nan 8.180 nan 0.000 0.542 134 T N 2.326 117.071 114.554 0.318 0.000 2.791 134 T HA 0.626 4.976 4.350 0.000 0.000 0.288 134 T C -0.382 174.384 174.700 0.111 0.000 0.999 134 T CA -0.448 61.754 62.100 0.170 0.000 0.952 134 T CB 0.677 69.632 68.868 0.146 0.000 0.938 134 T HN 0.486 nan 8.240 nan 0.000 0.444 135 A N 2.199 125.018 122.820 -0.002 0.000 2.292 135 A HA 0.770 5.090 4.320 0.000 0.000 0.319 135 A C 1.362 178.880 177.584 -0.111 0.000 1.206 135 A CA -0.529 51.417 52.037 -0.151 0.000 0.835 135 A CB 0.570 19.408 19.000 -0.269 0.000 1.164 135 A HN 0.938 nan 8.150 nan 0.000 0.505 136 A N 2.127 124.871 122.820 -0.128 0.000 1.930 136 A HA 0.223 4.543 4.320 0.000 0.000 0.217 136 A C 0.810 178.386 177.584 -0.014 0.000 1.175 136 A CA 2.018 54.041 52.037 -0.024 0.000 0.627 136 A CB -0.398 18.633 19.000 0.051 0.000 0.815 136 A HN 0.969 nan 8.150 nan 0.000 0.443 137 D N -4.658 115.705 120.400 -0.061 0.000 2.921 137 D HA 0.285 4.925 4.640 0.000 0.000 0.329 137 D C 0.618 176.860 176.300 -0.098 0.000 1.293 137 D CA -0.646 53.342 54.000 -0.021 0.000 0.964 137 D CB -0.292 40.563 40.800 0.091 0.000 1.435 137 D HN -0.157 nan 8.370 nan 0.000 0.548 138 M N -0.040 119.516 119.600 -0.072 0.000 2.159 138 M HA 0.012 4.492 4.480 0.000 0.000 0.263 138 M C 2.013 178.172 176.300 -0.235 0.000 1.063 138 M CA 1.932 57.153 55.300 -0.132 0.000 1.110 138 M CB -1.353 31.194 32.600 -0.089 0.000 1.374 138 M HN 0.679 nan 8.290 nan 0.000 0.411 139 A N 0.170 122.840 122.820 -0.251 0.000 1.902 139 A HA 0.018 4.338 4.320 0.000 0.000 0.217 139 A C 2.365 179.686 177.584 -0.440 0.000 1.181 139 A CA 1.947 53.723 52.037 -0.435 0.000 0.623 139 A CB -0.856 17.750 19.000 -0.657 0.000 0.818 139 A HN 0.482 nan 8.150 nan 0.000 0.443 140 A N -1.263 121.313 122.820 -0.406 0.000 2.067 140 A HA -0.132 4.188 4.320 0.000 0.000 0.219 140 A C 2.013 179.216 177.584 -0.635 0.000 1.158 140 A CA 1.401 52.970 52.037 -0.780 0.000 0.661 140 A CB -0.391 17.951 19.000 -1.098 0.000 0.801 140 A HN 0.503 nan 8.150 nan 0.000 0.452 141 Q N -0.385 119.115 119.800 -0.500 0.000 2.170 141 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 141 Q C 2.077 177.654 176.000 -0.705 0.000 0.976 141 Q CA 1.978 57.439 55.803 -0.570 0.000 0.858 141 Q CB -0.858 27.645 28.738 -0.391 0.000 0.907 141 Q HN 0.684 nan 8.270 nan 0.000 0.433 142 T N 0.534 114.759 114.554 -0.549 0.000 2.746 142 T HA -0.106 4.244 4.350 0.000 0.000 0.267 142 T C 1.870 176.301 174.700 -0.448 0.000 1.039 142 T CA 1.789 63.610 62.100 -0.464 0.000 1.142 142 T CB -0.253 68.217 68.868 -0.663 0.000 0.866 142 T HN 0.319 nan 8.240 nan 0.000 0.444 143 T N 1.433 115.661 114.554 -0.543 0.000 2.821 143 T HA -0.030 4.320 4.350 0.000 0.000 0.267 143 T C 1.958 176.141 174.700 -0.861 0.000 1.046 143 T CA 1.088 62.765 62.100 -0.706 0.000 1.139 143 T CB -0.126 68.269 68.868 -0.787 0.000 0.871 143 T HN 0.406 nan 8.240 nan 0.000 0.454 144 K N 0.219 120.164 120.400 -0.757 0.000 2.032 144 K HA -0.199 4.121 4.320 0.000 0.000 0.209 144 K C 2.193 178.582 176.600 -0.352 0.000 1.048 144 K CA 1.447 57.357 56.287 -0.628 0.000 0.927 144 K CB -0.112 32.083 32.500 -0.509 0.000 0.712 144 K HN 0.368 nan 8.250 nan 0.000 0.441 145 H N 0.483 119.425 119.070 -0.214 0.000 2.389 145 H HA -0.094 4.462 4.556 0.000 0.000 0.299 145 H C 1.993 177.282 175.328 -0.066 0.000 1.081 145 H CA 1.517 57.502 56.048 -0.105 0.000 1.345 145 H CB -0.114 29.584 29.762 -0.107 0.000 1.393 145 H HN 0.295 nan 8.280 nan 0.000 0.520 146 K N 0.074 120.467 120.400 -0.012 0.000 2.057 146 K HA -0.150 4.170 4.320 0.000 0.000 0.207 146 K C 1.803 178.512 176.600 0.181 0.000 1.049 146 K CA 1.239 57.553 56.287 0.044 0.000 0.931 146 K CB -0.053 32.439 32.500 -0.014 0.000 0.714 146 K HN 0.125 nan 8.250 nan 0.000 0.440 147 W N 1.883 123.062 121.300 -0.202 0.000 2.467 147 W HA 0.017 4.677 4.660 -0.000 0.000 0.275 147 W C 1.769 178.292 176.519 0.007 0.000 1.239 147 W CA 0.513 57.728 57.345 -0.216 0.000 1.266 147 W CB -0.476 28.615 29.460 -0.615 0.000 1.112 147 W HN 0.267 nan 8.180 nan 0.000 0.576 148 E N 0.055 120.414 120.200 0.265 0.000 2.047 148 E HA -0.134 4.216 4.350 0.000 0.000 0.191 148 E C 2.355 179.133 176.600 0.297 0.000 0.987 148 E CA 1.470 58.065 56.400 0.325 0.000 0.799 148 E CB -0.441 29.424 29.700 0.275 0.000 0.752 148 E HN 0.096 nan 8.360 nan 0.000 0.449 149 A N 1.345 124.291 122.820 0.210 0.000 1.933 149 A HA -0.089 4.231 4.320 0.000 0.000 0.218 149 A C 2.269 179.912 177.584 0.100 0.000 1.175 149 A CA 1.636 53.766 52.037 0.155 0.000 0.628 149 A CB -0.439 18.610 19.000 0.081 0.000 0.814 149 A HN 0.273 nan 8.150 nan 0.000 0.444 150 A N -2.002 120.877 122.820 0.098 0.000 2.238 150 A HA 0.225 4.545 4.320 0.000 0.000 0.208 150 A C 0.637 178.239 177.584 0.030 0.000 1.177 150 A CA 0.606 52.633 52.037 -0.016 0.000 0.804 150 A CB -0.869 18.125 19.000 -0.008 0.000 0.823 150 A HN 0.752 nan 8.150 nan 0.000 0.482 151 H N -2.314 116.794 119.070 0.063 0.000 2.791 151 H HA -0.154 4.402 4.556 -0.000 0.000 0.302 151 H C 1.031 176.381 175.328 0.036 0.000 1.198 151 H CA -0.029 56.056 56.048 0.060 0.000 1.145 151 H CB -1.945 27.829 29.762 0.019 0.000 1.385 151 H HN 0.287 nan 8.280 nan 0.000 0.409 152 V N 0.032 120.048 119.914 0.170 0.000 2.332 152 V HA -0.337 3.783 4.120 0.000 0.000 0.248 152 V C 2.653 178.813 176.094 0.111 0.000 1.055 152 V CA 2.196 64.510 62.300 0.025 0.000 1.038 152 V CB -0.736 30.977 31.823 -0.183 0.000 0.651 152 V HN 0.746 nan 8.190 nan 0.000 0.450 153 A N 0.827 123.805 122.820 0.263 0.000 1.908 153 A HA -0.286 4.034 4.320 0.000 0.000 0.218 153 A C 2.242 179.779 177.584 -0.077 0.000 1.181 153 A CA 2.060 54.077 52.037 -0.032 0.000 0.627 153 A CB -0.559 18.310 19.000 -0.218 0.000 0.818 153 A HN 0.807 nan 8.150 nan 0.000 0.445 154 E N -0.310 119.872 120.200 -0.029 0.000 2.204 154 E HA -0.254 4.096 4.350 0.000 0.000 0.194 154 E C 1.894 178.470 176.600 -0.041 0.000 0.989 154 E CA 1.255 57.627 56.400 -0.047 0.000 0.824 154 E CB -0.414 29.266 29.700 -0.035 0.000 0.756 154 E HN 0.781 nan 8.360 nan 0.000 0.477 155 Q N 0.680 120.459 119.800 -0.035 0.000 2.049 155 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 155 Q C 2.478 178.442 176.000 -0.060 0.000 0.971 155 Q CA 1.263 57.034 55.803 -0.053 0.000 0.833 155 Q CB -0.066 28.619 28.738 -0.088 0.000 0.896 155 Q HN 0.358 nan 8.270 nan 0.000 0.434 156 L N 0.263 121.428 121.223 -0.097 0.000 2.093 156 L HA -0.171 4.169 4.340 0.000 0.000 0.208 156 L C 2.663 179.528 176.870 -0.008 0.000 1.085 156 L CA 1.066 55.860 54.840 -0.077 0.000 0.755 156 L CB -0.378 41.590 42.059 -0.152 0.000 0.904 156 L HN 0.178 nan 8.230 nan 0.000 0.435 157 R N 0.447 120.907 120.500 -0.068 0.000 2.091 157 R HA -0.192 4.148 4.340 0.000 0.000 0.238 157 R C 2.314 178.555 176.300 -0.099 0.000 1.136 157 R CA 1.503 57.546 56.100 -0.095 0.000 0.959 157 R CB -0.234 29.993 30.300 -0.121 0.000 0.856 157 R HN 0.337 nan 8.270 nan 0.000 0.437 158 A N -0.103 122.683 122.820 -0.056 0.000 1.933 158 A HA -0.210 4.110 4.320 0.000 0.000 0.218 158 A C 2.004 179.579 177.584 -0.014 0.000 1.175 158 A CA 1.351 53.360 52.037 -0.047 0.000 0.628 158 A CB -0.818 18.172 19.000 -0.017 0.000 0.814 158 A HN 0.645 nan 8.150 nan 0.000 0.444 159 Y N 0.514 120.770 120.300 -0.073 0.000 2.133 159 Y HA -0.093 4.457 4.550 -0.000 0.000 0.287 159 Y C 1.897 177.797 175.900 -0.001 0.000 1.134 159 Y CA 1.787 59.868 58.100 -0.032 0.000 1.133 159 Y CB -0.354 38.068 38.460 -0.064 0.000 0.987 159 Y HN 0.183 nan 8.280 nan 0.000 0.502 160 L N 0.139 121.312 121.223 -0.083 0.000 2.083 160 L HA -0.182 4.158 4.340 0.000 0.000 0.209 160 L C 2.030 178.772 176.870 -0.212 0.000 1.083 160 L CA 1.781 56.544 54.840 -0.129 0.000 0.752 160 L CB -0.464 41.620 42.059 0.042 0.000 0.899 160 L HN 0.309 nan 8.230 nan 0.000 0.433 161 E N -0.725 119.252 120.200 -0.372 0.000 2.447 161 E HA 0.025 4.375 4.350 0.000 0.000 0.195 161 E C 1.651 178.063 176.600 -0.313 0.000 1.028 161 E CA 0.453 56.471 56.400 -0.637 0.000 0.876 161 E CB 0.331 29.597 29.700 -0.724 0.000 0.885 161 E HN 0.524 nan 8.360 nan 0.000 0.500 162 G N 0.531 109.208 108.800 -0.204 0.000 2.463 162 G HA2 -0.077 3.883 3.960 0.000 0.000 0.211 162 G HA3 -0.077 3.883 3.960 0.000 0.000 0.211 162 G C 1.363 176.223 174.900 -0.066 0.000 1.881 162 G CA 0.371 45.407 45.100 -0.107 0.000 0.722 162 G HN 0.022 nan 8.290 nan 0.000 0.709 163 T N 0.760 115.288 114.554 -0.044 0.000 2.620 163 T HA -0.308 4.042 4.350 0.000 0.000 0.267 163 T C 2.301 177.016 174.700 0.025 0.000 1.044 163 T CA 1.807 63.954 62.100 0.078 0.000 1.161 163 T CB -0.855 68.086 68.868 0.121 0.000 0.862 163 T HN 0.388 nan 8.240 nan 0.000 0.438 164 c N 1.065 119.419 118.600 -0.410 0.000 2.398 164 c HA -0.083 4.487 4.570 0.000 0.000 0.276 164 c C 2.812 176.917 174.090 0.025 0.000 1.222 164 c CA 0.880 57.055 56.329 -0.256 0.000 1.746 164 c CB -1.295 40.950 42.510 -0.441 0.000 2.039 164 c HN 0.425 nan 8.230 nan 0.000 0.470 165 V N 0.573 120.493 119.914 0.009 0.000 2.358 165 V HA -0.176 3.944 4.120 0.000 0.000 0.246 165 V C 2.396 178.491 176.094 0.003 0.000 1.047 165 V CA 2.368 64.699 62.300 0.052 0.000 1.035 165 V CB -0.774 31.116 31.823 0.112 0.000 0.658 165 V HN 0.604 nan 8.190 nan 0.000 0.452 166 E N -1.035 119.162 120.200 -0.005 0.000 2.058 166 E HA -0.264 4.086 4.350 0.000 0.000 0.194 166 E C 2.027 178.480 176.600 -0.245 0.000 0.997 166 E CA 1.932 58.269 56.400 -0.104 0.000 0.801 166 E CB -0.227 29.409 29.700 -0.105 0.000 0.746 166 E HN 0.711 nan 8.360 nan 0.000 0.450 167 W N 0.565 121.746 121.300 -0.198 0.000 2.402 167 W HA -0.069 4.591 4.660 -0.000 0.000 0.286 167 W C 2.115 178.257 176.519 -0.629 0.000 1.221 167 W CA 0.222 57.306 57.345 -0.437 0.000 1.257 167 W CB -0.451 28.824 29.460 -0.309 0.000 1.120 167 W HN 0.134 nan 8.180 nan 0.000 0.551 168 L N 1.178 122.333 121.223 -0.113 0.000 2.046 168 L HA -0.142 4.198 4.340 0.000 0.000 0.208 168 L C 2.236 178.909 176.870 -0.327 0.000 1.077 168 L CA 1.903 56.671 54.840 -0.120 0.000 0.747 168 L CB -0.808 41.224 42.059 -0.046 0.000 0.896 168 L HN -0.070 nan 8.230 nan 0.000 0.432 169 R N -0.805 119.505 120.500 -0.317 0.000 2.081 169 R HA -0.155 4.185 4.340 0.000 0.000 0.235 169 R C 2.469 178.588 176.300 -0.300 0.000 1.131 169 R CA 1.552 57.442 56.100 -0.350 0.000 0.960 169 R CB -0.476 29.784 30.300 -0.067 0.000 0.856 169 R HN 0.405 nan 8.270 nan 0.000 0.436 170 R N 0.160 120.449 120.500 -0.352 0.000 2.073 170 R HA -0.182 4.158 4.340 0.000 0.000 0.234 170 R C 1.694 177.866 176.300 -0.213 0.000 1.134 170 R CA 1.626 57.524 56.100 -0.336 0.000 0.952 170 R CB -0.221 29.732 30.300 -0.579 0.000 0.850 170 R HN 0.201 nan 8.270 nan 0.000 0.433 171 Y N 0.993 121.161 120.300 -0.221 0.000 2.181 171 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 171 Y C 2.233 177.755 175.900 -0.629 0.000 1.146 171 Y CA 0.829 58.715 58.100 -0.357 0.000 1.164 171 Y CB -0.697 37.538 38.460 -0.375 0.000 0.982 171 Y HN 0.040 nan 8.280 nan 0.000 0.515 172 L N -0.332 120.616 121.223 -0.459 0.000 2.083 172 L HA -0.197 4.143 4.340 0.000 0.000 0.209 172 L C 2.374 179.056 176.870 -0.313 0.000 1.083 172 L CA 1.300 55.783 54.840 -0.595 0.000 0.752 172 L CB -0.375 41.040 42.059 -1.072 0.000 0.899 172 L HN 0.210 nan 8.230 nan 0.000 0.433 173 E N 0.127 120.234 120.200 -0.154 0.000 2.028 173 E HA -0.154 4.196 4.350 0.000 0.000 0.190 173 E C 1.831 178.394 176.600 -0.062 0.000 0.984 173 E CA 1.175 57.576 56.400 0.001 0.000 0.800 173 E CB -0.479 29.248 29.700 0.046 0.000 0.758 173 E HN 0.621 nan 8.360 nan 0.000 0.448 174 N N 0.237 118.894 118.700 -0.072 0.000 2.205 174 N HA -0.104 4.636 4.740 0.000 0.000 0.186 174 N C 1.383 176.862 175.510 -0.052 0.000 1.015 174 N CA 0.910 53.960 53.050 0.000 0.000 0.862 174 N CB -0.007 38.557 38.487 0.129 0.000 0.986 174 N HN 0.063 nan 8.380 nan 0.000 0.429 175 G N 0.645 109.218 108.800 -0.378 0.000 3.936 175 G HA2 0.043 4.003 3.960 0.000 0.000 0.296 175 G HA3 0.043 4.003 3.960 0.000 0.000 0.296 175 G C 0.858 175.505 174.900 -0.421 0.000 1.121 175 G CA -0.422 44.294 45.100 -0.640 0.000 0.899 175 G HN 0.107 nan 8.290 nan 0.000 0.542 176 K N 0.893 121.168 120.400 -0.208 0.000 2.089 176 K HA -0.199 4.121 4.320 0.000 0.000 0.210 176 K C 2.042 178.602 176.600 -0.066 0.000 1.048 176 K CA 1.828 58.052 56.287 -0.105 0.000 0.926 176 K CB -0.042 32.446 32.500 -0.019 0.000 0.714 176 K HN 0.459 nan 8.250 nan 0.000 0.448 177 E N -0.653 119.522 120.200 -0.042 0.000 2.085 177 E HA -0.184 4.166 4.350 0.000 0.000 0.194 177 E C 1.907 178.496 176.600 -0.017 0.000 0.994 177 E CA 1.928 58.323 56.400 -0.007 0.000 0.801 177 E CB -0.109 29.601 29.700 0.018 0.000 0.743 177 E HN 0.613 nan 8.360 nan 0.000 0.453 178 T N -1.299 113.227 114.554 -0.047 0.000 3.023 178 T HA 0.148 4.498 4.350 0.000 0.000 0.249 178 T C 2.009 176.641 174.700 -0.114 0.000 1.050 178 T CA -0.083 61.979 62.100 -0.064 0.000 1.088 178 T CB -0.090 68.792 68.868 0.023 0.000 0.946 178 T HN -0.001 nan 8.240 nan 0.000 0.480 179 L N 0.364 121.496 121.223 -0.153 0.000 2.162 179 L HA 0.203 4.543 4.340 0.000 0.000 0.205 179 L C 1.798 178.699 176.870 0.051 0.000 1.086 179 L CA 0.791 55.572 54.840 -0.099 0.000 0.778 179 L CB -0.341 41.508 42.059 -0.351 0.000 0.928 179 L HN 0.232 nan 8.230 nan 0.000 0.446 180 Q N 1.486 121.299 119.800 0.022 0.000 2.579 180 Q HA 0.159 4.499 4.340 0.000 0.000 0.344 180 Q C -0.268 175.830 176.000 0.163 0.000 0.997 180 Q CA -0.169 55.719 55.803 0.141 0.000 0.991 180 Q CB 0.226 29.038 28.738 0.124 0.000 1.279 180 Q HN 0.402 nan 8.270 nan 0.000 0.420 181 R N -1.013 119.605 120.500 0.196 0.000 2.888 181 R HA 0.695 5.035 4.340 0.000 0.000 0.266 181 R C -0.867 175.619 176.300 0.309 0.000 1.020 181 R CA -0.600 55.613 56.100 0.188 0.000 0.963 181 R CB 1.505 31.869 30.300 0.107 0.000 1.197 181 R HN 0.006 nan 8.270 nan 0.000 0.481 182 T N -1.210 113.510 114.554 0.278 0.000 2.916 182 T HA 0.391 4.741 4.350 0.000 0.000 0.298 182 T C -1.246 173.648 174.700 0.323 0.000 1.031 182 T CA -0.989 61.326 62.100 0.359 0.000 0.993 182 T CB 1.783 70.809 68.868 0.265 0.000 1.045 182 T HN 0.518 nan 8.240 nan 0.000 0.454 183 D N 2.190 122.832 120.400 0.403 0.000 2.440 183 D HA 0.533 5.173 4.640 0.000 0.000 0.239 183 D C 0.183 176.634 176.300 0.252 0.000 1.084 183 D CA -0.252 53.919 54.000 0.285 0.000 0.843 183 D CB 1.697 42.659 40.800 0.270 0.000 1.097 183 D HN 0.940 nan 8.370 nan 0.000 0.531 184 A N 4.149 127.077 122.820 0.180 0.000 2.445 184 A HA 0.387 4.707 4.320 0.000 0.000 0.242 184 A C -2.050 175.557 177.584 0.039 0.000 1.075 184 A CA -0.811 51.283 52.037 0.095 0.000 0.777 184 A CB -0.111 18.954 19.000 0.109 0.000 1.013 184 A HN 0.315 nan 8.150 nan 0.000 0.493 185 P HA 0.170 nan 4.420 nan 0.000 0.271 185 P C -0.980 176.372 177.300 0.088 0.000 1.218 185 P CA -0.033 63.094 63.100 0.045 0.000 0.780 185 P CB 0.576 32.174 31.700 -0.170 0.000 0.901 186 K N 1.575 122.068 120.400 0.155 0.000 2.262 186 K HA 0.377 4.697 4.320 0.000 0.000 0.282 186 K C 0.554 177.267 176.600 0.188 0.000 1.066 186 K CA -0.358 56.016 56.287 0.144 0.000 0.901 186 K CB 0.702 33.287 32.500 0.142 0.000 1.089 186 K HN 0.498 nan 8.250 nan 0.000 0.476 187 T N 0.132 114.781 114.554 0.158 0.000 2.932 187 T HA 0.521 4.871 4.350 0.000 0.000 0.289 187 T C -0.421 174.428 174.700 0.248 0.000 1.039 187 T CA -0.832 61.370 62.100 0.170 0.000 1.024 187 T CB 1.464 70.376 68.868 0.072 0.000 1.090 187 T HN 0.805 nan 8.240 nan 0.000 0.496 188 H N 0.518 119.702 119.070 0.190 0.000 2.932 188 H HA 0.582 5.138 4.556 -0.000 0.000 0.307 188 H C -1.953 173.569 175.328 0.324 0.000 1.391 188 H CA -1.181 54.983 56.048 0.193 0.000 1.130 188 H CB 1.569 31.407 29.762 0.128 0.000 1.836 188 H HN 0.810 nan 8.280 nan 0.000 0.522 189 M N 1.750 121.624 119.600 0.456 0.000 2.572 189 M HA 0.436 4.916 4.480 0.000 0.000 0.299 189 M C -1.166 175.537 176.300 0.673 0.000 1.205 189 M CA -0.464 55.145 55.300 0.514 0.000 0.876 189 M CB 2.507 35.440 32.600 0.555 0.000 1.728 189 M HN 0.934 nan 8.290 nan 0.000 0.458 190 T N -0.925 113.937 114.554 0.514 0.000 2.924 190 T HA 0.544 4.894 4.350 0.000 0.000 0.291 190 T C -1.176 173.470 174.700 -0.091 0.000 1.045 190 T CA -0.660 61.641 62.100 0.335 0.000 1.015 190 T CB 1.613 70.763 68.868 0.471 0.000 1.103 190 T HN 0.771 nan 8.240 nan 0.000 0.496 191 H N 0.997 119.675 119.070 -0.653 0.000 2.840 191 H HA 0.424 4.979 4.556 -0.000 0.000 0.340 191 H C -1.728 173.122 175.328 -0.797 0.000 1.004 191 H CA -0.417 55.092 56.048 -0.900 0.000 1.288 191 H CB 1.127 29.793 29.762 -1.827 0.000 1.607 191 H HN 0.897 nan 8.280 nan 0.000 0.522 192 H N 2.292 121.041 119.070 -0.534 0.000 2.782 192 H HA 0.504 5.060 4.556 -0.000 0.000 0.347 192 H C -0.376 174.720 175.328 -0.386 0.000 1.038 192 H CA -0.249 55.616 56.048 -0.304 0.000 1.255 192 H CB 1.832 31.481 29.762 -0.188 0.000 1.623 192 H HN 0.790 nan 8.280 nan 0.000 0.525 193 A N 1.894 124.627 122.820 -0.145 0.000 2.462 193 A HA 0.289 4.609 4.320 0.000 0.000 0.243 193 A C 1.352 178.870 177.584 -0.110 0.000 1.076 193 A CA 0.277 52.227 52.037 -0.144 0.000 0.773 193 A CB 0.124 19.086 19.000 -0.062 0.000 1.010 193 A HN 0.800 nan 8.150 nan 0.000 0.493 194 V N 0.291 120.129 119.914 -0.127 0.000 3.263 194 V HA 0.357 4.477 4.120 0.000 0.000 0.248 194 V C 0.638 176.681 176.094 -0.085 0.000 1.145 194 V CA 1.600 63.839 62.300 -0.102 0.000 1.107 194 V CB -0.921 30.836 31.823 -0.111 0.000 0.797 194 V HN 1.606 nan 8.190 nan 0.000 0.467 195 S N -0.084 115.558 115.700 -0.097 0.000 2.724 195 S HA 0.268 4.738 4.470 0.000 0.000 0.278 195 S C 0.098 174.595 174.600 -0.171 0.000 1.190 195 S CA 0.095 58.223 58.200 -0.120 0.000 0.860 195 S CB 0.798 63.934 63.200 -0.107 0.000 1.206 195 S HN 0.377 nan 8.310 nan 0.000 0.507 196 D N 0.127 120.340 120.400 -0.312 0.000 2.348 196 D HA -0.066 4.574 4.640 0.000 0.000 0.216 196 D C 0.686 176.731 176.300 -0.425 0.000 0.970 196 D CA 1.045 54.801 54.000 -0.408 0.000 0.889 196 D CB -0.420 40.052 40.800 -0.547 0.000 0.912 196 D HN 0.666 nan 8.370 nan 0.000 0.524 197 H N -0.408 118.649 119.070 -0.023 0.000 3.170 197 H HA 0.418 4.974 4.556 -0.000 0.000 0.264 197 H C -0.003 175.301 175.328 -0.040 0.000 1.113 197 H CA -0.194 55.840 56.048 -0.022 0.000 1.194 197 H CB 1.427 31.179 29.762 -0.018 0.000 1.553 197 H HN 0.211 nan 8.280 nan 0.000 0.538 198 E N 0.348 120.553 120.200 0.009 0.000 2.367 198 E HA 0.718 5.068 4.350 0.000 0.000 0.273 198 E C -1.224 175.293 176.600 -0.138 0.000 0.903 198 E CA -0.901 55.465 56.400 -0.057 0.000 0.764 198 E CB 3.094 32.760 29.700 -0.057 0.000 1.252 198 E HN 0.241 nan 8.360 nan 0.000 0.446 199 A N 1.199 123.882 122.820 -0.228 0.000 2.515 199 A HA 0.647 4.967 4.320 0.000 0.000 0.298 199 A C -0.992 176.322 177.584 -0.449 0.000 1.059 199 A CA -0.643 51.157 52.037 -0.395 0.000 0.698 199 A CB 1.954 20.588 19.000 -0.609 0.000 1.289 199 A HN 0.436 nan 8.150 nan 0.000 0.404 200 T N 2.347 116.630 114.554 -0.452 0.000 2.767 200 T HA 0.534 4.884 4.350 0.000 0.000 0.288 200 T C -0.363 174.065 174.700 -0.453 0.000 0.963 200 T CA -0.000 61.866 62.100 -0.390 0.000 1.019 200 T CB 0.204 68.914 68.868 -0.263 0.000 0.923 200 T HN 0.418 nan 8.240 nan 0.000 0.468 201 L N 3.736 124.678 121.223 -0.467 0.000 2.296 201 L HA 0.589 4.929 4.340 0.000 0.000 0.286 201 L C 0.347 177.160 176.870 -0.096 0.000 1.023 201 L CA -0.760 53.886 54.840 -0.324 0.000 0.812 201 L CB 1.490 43.304 42.059 -0.408 0.000 1.223 201 L HN 0.419 nan 8.230 nan 0.000 0.421 202 R N 2.757 123.310 120.500 0.088 0.000 2.480 202 R HA 0.422 4.762 4.340 0.000 0.000 0.306 202 R C -1.320 175.117 176.300 0.228 0.000 0.958 202 R CA -0.445 55.708 56.100 0.087 0.000 0.861 202 R CB 1.705 31.847 30.300 -0.264 0.000 1.171 202 R HN 0.678 nan 8.270 nan 0.000 0.445 203 c N 6.238 124.991 118.600 0.255 0.000 2.307 203 c HA 0.559 5.129 4.570 0.000 0.000 0.340 203 c C -1.058 173.007 174.090 -0.042 0.000 1.275 203 c CA -0.543 55.833 56.329 0.078 0.000 1.811 203 c CB -0.468 41.914 42.510 -0.213 0.000 2.372 203 c HN 0.878 nan 8.230 nan 0.000 0.531 204 W N 4.079 125.310 121.300 -0.115 0.000 2.632 204 W HA 0.635 5.294 4.660 -0.001 0.000 0.328 204 W C -0.169 176.324 176.519 -0.043 0.000 1.044 204 W CA -0.401 56.882 57.345 -0.104 0.000 1.225 204 W CB 1.617 30.780 29.460 -0.495 0.000 1.396 204 W HN 0.897 nan 8.180 nan 0.000 0.499 205 A N 4.384 127.424 122.820 0.368 0.000 2.335 205 A HA 0.890 5.210 4.320 0.000 0.000 0.304 205 A C -1.427 176.500 177.584 0.571 0.000 1.118 205 A CA -0.542 51.674 52.037 0.298 0.000 0.757 205 A CB 0.622 19.629 19.000 0.012 0.000 1.188 205 A HN 0.682 nan 8.150 nan 0.000 0.460 206 L N 0.945 122.463 121.223 0.492 0.000 2.350 206 L HA 0.576 4.916 4.340 0.000 0.000 0.260 206 L C 0.647 177.712 176.870 0.324 0.000 1.015 206 L CA -0.934 54.152 54.840 0.410 0.000 0.821 206 L CB 2.064 44.298 42.059 0.292 0.000 1.370 206 L HN 0.822 nan 8.230 nan 0.000 0.416 207 S N 0.710 116.493 115.700 0.138 0.000 3.581 207 S HA -0.210 4.260 4.470 0.000 0.000 0.354 207 S C -0.348 174.340 174.600 0.146 0.000 1.059 207 S CA 0.964 59.209 58.200 0.076 0.000 1.060 207 S CB -1.842 61.414 63.200 0.092 0.000 0.908 207 S HN 0.537 nan 8.310 nan 0.000 0.475 208 F N -1.127 118.895 119.950 0.120 0.000 2.497 208 F HA 0.889 5.415 4.527 -0.000 0.000 0.331 208 F C -0.436 175.572 175.800 0.347 0.000 1.060 208 F CA -1.570 56.475 58.000 0.074 0.000 0.989 208 F CB 0.833 39.675 39.000 -0.263 0.000 1.245 208 F HN 0.068 nan 8.300 nan 0.000 0.486 209 Y N 2.145 122.728 120.300 0.472 0.000 2.474 209 Y HA 0.432 4.982 4.550 -0.000 0.000 0.326 209 Y C -2.955 173.273 175.900 0.548 0.000 1.160 209 Y CA -2.205 56.193 58.100 0.498 0.000 1.056 209 Y CB 2.204 40.864 38.460 0.335 0.000 1.330 209 Y HN 0.531 nan 8.280 nan 0.000 0.447 210 P HA 0.184 nan 4.420 nan 0.000 0.286 210 P C -0.048 177.186 177.300 -0.111 0.000 1.293 210 P CA 0.558 63.194 63.100 -0.772 0.000 0.770 210 P CB 0.920 32.246 31.700 -0.623 0.000 1.206 211 A N -0.766 121.763 122.820 -0.485 0.000 1.969 211 A HA -0.127 4.193 4.320 0.000 0.000 0.218 211 A C 1.158 178.735 177.584 -0.012 0.000 1.169 211 A CA 1.150 52.876 52.037 -0.519 0.000 0.635 211 A CB -1.172 17.107 19.000 -1.202 0.000 0.810 211 A HN 0.600 nan 8.150 nan 0.000 0.445 212 E N -0.035 120.104 120.200 -0.101 0.000 2.480 212 E HA 0.352 4.702 4.350 0.000 0.000 0.258 212 E C -0.494 176.106 176.600 0.001 0.000 0.984 212 E CA 0.507 56.861 56.400 -0.076 0.000 0.930 212 E CB -0.024 29.590 29.700 -0.144 0.000 0.936 212 E HN 0.422 nan 8.360 nan 0.000 0.466 213 I N 2.816 123.371 120.570 -0.025 0.000 2.882 213 I HA 0.310 4.480 4.170 0.000 0.000 0.298 213 I C -1.446 174.615 176.117 -0.093 0.000 1.462 213 I CA -0.372 60.882 61.300 -0.077 0.000 1.000 213 I CB 2.221 40.035 38.000 -0.310 0.000 1.340 213 I HN 0.467 nan 8.210 nan 0.000 0.462 214 T N 6.627 121.121 114.554 -0.099 0.000 2.881 214 T HA 0.559 4.909 4.350 0.000 0.000 0.291 214 T C -0.879 173.768 174.700 -0.088 0.000 0.990 214 T CA -0.392 61.661 62.100 -0.079 0.000 0.976 214 T CB 1.241 70.073 68.868 -0.059 0.000 0.970 214 T HN 0.278 nan 8.240 nan 0.000 0.438 215 L N 4.104 125.276 121.223 -0.085 0.000 2.325 215 L HA 0.679 5.019 4.340 0.000 0.000 0.281 215 L C 0.345 177.172 176.870 -0.072 0.000 1.004 215 L CA -0.763 54.013 54.840 -0.107 0.000 0.823 215 L CB 1.690 43.681 42.059 -0.113 0.000 1.236 215 L HN 0.748 nan 8.230 nan 0.000 0.415 216 T N -1.955 112.554 114.554 -0.074 0.000 2.900 216 T HA 0.550 4.900 4.350 0.000 0.000 0.295 216 T C -1.225 173.485 174.700 0.016 0.000 1.044 216 T CA -0.693 61.416 62.100 0.015 0.000 0.995 216 T CB 1.471 70.362 68.868 0.039 0.000 1.072 216 T HN 0.366 nan 8.240 nan 0.000 0.473 217 W N 1.182 122.574 121.300 0.152 0.000 2.478 217 W HA 0.579 5.239 4.660 0.001 0.000 0.318 217 W C 0.183 176.816 176.519 0.190 0.000 1.062 217 W CA -0.562 56.902 57.345 0.198 0.000 1.210 217 W CB 1.873 31.438 29.460 0.175 0.000 1.325 217 W HN 0.632 nan 8.180 nan 0.000 0.496 218 Q N 2.795 122.917 119.800 0.536 0.000 2.365 218 Q HA 0.464 4.804 4.340 0.000 0.000 0.269 218 Q C -0.594 175.532 176.000 0.209 0.000 1.061 218 Q CA -1.196 54.788 55.803 0.302 0.000 0.816 218 Q CB 2.789 31.670 28.738 0.239 0.000 1.325 218 Q HN 0.297 nan 8.270 nan 0.000 0.446 219 R N 2.512 123.007 120.500 -0.008 0.000 2.337 219 R HA 0.122 4.462 4.340 0.000 0.000 0.319 219 R C -1.091 175.118 176.300 -0.152 0.000 0.954 219 R CA -0.054 55.861 56.100 -0.307 0.000 0.840 219 R CB 0.605 30.609 30.300 -0.493 0.000 1.164 219 R HN 0.766 nan 8.270 nan 0.000 0.472 220 D N 3.714 124.048 120.400 -0.110 0.000 2.697 220 D HA -0.187 4.453 4.640 0.000 0.000 0.238 220 D C 0.692 176.985 176.300 -0.011 0.000 1.152 220 D CA 1.610 55.584 54.000 -0.043 0.000 0.666 220 D CB -0.844 39.922 40.800 -0.058 0.000 1.037 220 D HN 1.093 nan 8.370 nan 0.000 0.423 221 G N 0.084 108.898 108.800 0.024 0.000 2.168 221 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 221 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 221 G C 0.021 174.913 174.900 -0.014 0.000 0.977 221 G CA 0.787 45.896 45.100 0.014 0.000 0.659 221 G HN 0.536 nan 8.290 nan 0.000 0.533 222 E N 0.904 121.100 120.200 -0.006 0.000 2.199 222 E HA 0.419 4.769 4.350 0.000 0.000 0.265 222 E C -0.876 175.735 176.600 0.019 0.000 0.882 222 E CA -1.049 55.346 56.400 -0.008 0.000 0.759 222 E CB 1.159 30.851 29.700 -0.013 0.000 1.148 222 E HN 0.259 nan 8.360 nan 0.000 0.412 223 D N 2.612 123.022 120.400 0.016 0.000 2.515 223 D HA -0.080 4.560 4.640 0.000 0.000 0.232 223 D C -0.183 176.165 176.300 0.080 0.000 1.157 223 D CA 0.895 54.926 54.000 0.052 0.000 0.871 223 D CB 0.519 41.334 40.800 0.025 0.000 1.200 223 D HN 0.123 nan 8.370 nan 0.000 0.466 224 Q N 0.831 120.714 119.800 0.139 0.000 2.345 224 Q HA 0.627 4.967 4.340 0.000 0.000 0.268 224 Q C -0.363 175.709 176.000 0.120 0.000 1.054 224 Q CA -0.500 55.388 55.803 0.141 0.000 0.835 224 Q CB 2.321 31.191 28.738 0.219 0.000 1.339 224 Q HN 0.454 nan 8.270 nan 0.000 0.447 229 E N 3.651 123.903 120.200 0.087 0.000 2.292 229 E HA 0.678 5.028 4.350 0.000 0.000 0.272 229 E C -1.564 175.059 176.600 0.038 0.000 0.881 229 E CA -0.741 55.703 56.400 0.072 0.000 0.754 229 E CB 1.564 31.348 29.700 0.140 0.000 1.201 229 E HN 0.576 nan 8.360 nan 0.000 0.425 230 L N 4.408 125.557 121.223 -0.123 0.000 2.386 230 L HA 0.521 4.861 4.340 0.000 0.000 0.271 230 L C -0.375 176.212 176.870 -0.471 0.000 0.993 230 L CA -1.051 53.633 54.840 -0.259 0.000 0.819 230 L CB 1.989 43.972 42.059 -0.126 0.000 1.294 230 L HN 0.460 nan 8.230 nan 0.000 0.414 231 V N -0.121 119.329 119.914 -0.773 0.000 2.834 231 V HA 0.474 4.594 4.120 0.000 0.000 0.313 231 V C 0.010 175.880 176.094 -0.373 0.000 1.060 231 V CA -0.892 61.009 62.300 -0.666 0.000 0.989 231 V CB 1.620 32.859 31.823 -0.973 0.000 1.041 231 V HN 0.862 nan 8.190 nan 0.000 0.459 232 E N 1.236 121.292 120.200 -0.240 0.000 2.413 232 E HA 0.122 4.472 4.350 0.000 0.000 0.263 232 E C -0.151 176.393 176.600 -0.094 0.000 1.015 232 E CA -0.327 55.990 56.400 -0.138 0.000 0.916 232 E CB 0.647 30.289 29.700 -0.097 0.000 0.947 232 E HN 0.862 nan 8.360 nan 0.000 0.440 233 T N 4.998 119.535 114.554 -0.030 0.000 2.928 233 T HA 0.073 4.423 4.350 0.000 0.000 0.305 233 T C 0.060 174.815 174.700 0.092 0.000 1.035 233 T CA 0.164 62.309 62.100 0.074 0.000 1.145 233 T CB 0.135 69.060 68.868 0.095 0.000 0.963 233 T HN 0.459 nan 8.240 nan 0.000 0.545 234 R N 3.265 123.858 120.500 0.155 0.000 2.807 234 R HA 0.605 4.945 4.340 0.000 0.000 0.276 234 R C -3.219 173.200 176.300 0.198 0.000 0.979 234 R CA -2.478 53.715 56.100 0.155 0.000 0.928 234 R CB 1.446 31.801 30.300 0.091 0.000 1.191 234 R HN 0.278 nan 8.270 nan 0.000 0.471 235 P HA 0.107 nan 4.420 nan 0.000 0.280 235 P C -0.146 177.052 177.300 -0.171 0.000 1.244 235 P CA -0.225 62.770 63.100 -0.176 0.000 0.784 235 P CB 1.762 33.402 31.700 -0.101 0.000 0.913 236 A N 2.984 125.636 122.820 -0.280 0.000 2.021 236 A HA 0.306 4.626 4.320 0.000 0.000 0.216 236 A C 1.653 179.161 177.584 -0.127 0.000 1.163 236 A CA 1.401 53.347 52.037 -0.151 0.000 0.676 236 A CB -1.191 17.715 19.000 -0.156 0.000 0.818 236 A HN 0.695 nan 8.150 nan 0.000 0.453 237 G N -0.116 108.580 108.800 -0.174 0.000 2.201 237 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 237 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 237 G C 0.265 175.098 174.900 -0.113 0.000 0.994 237 G CA 0.754 45.783 45.100 -0.118 0.000 0.644 237 G HN 0.818 nan 8.290 nan 0.000 0.508 238 D N -0.347 119.972 120.400 -0.137 0.000 2.462 238 D HA 0.454 5.094 4.640 0.000 0.000 0.221 238 D C 1.612 177.839 176.300 -0.122 0.000 1.173 238 D CA 0.433 54.370 54.000 -0.105 0.000 0.831 238 D CB -0.216 40.537 40.800 -0.079 0.000 1.001 238 D HN 1.546 nan 8.370 nan 0.000 0.499 239 G N -0.037 108.655 108.800 -0.179 0.000 2.176 239 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 239 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 239 G C 0.467 175.250 174.900 -0.196 0.000 0.986 239 G CA 0.393 45.398 45.100 -0.158 0.000 0.643 239 G HN 0.827 nan 8.290 nan 0.000 0.522 240 T N -1.813 112.543 114.554 -0.330 0.000 2.905 240 T HA 0.847 5.197 4.350 0.000 0.000 0.283 240 T C -0.311 173.885 174.700 -0.841 0.000 1.031 240 T CA -0.893 61.024 62.100 -0.306 0.000 1.002 240 T CB 2.389 71.191 68.868 -0.109 0.000 1.200 240 T HN 0.441 nan 8.240 nan 0.000 0.560 241 F N -0.369 119.313 119.950 -0.448 0.000 2.631 241 F HA 0.659 5.186 4.527 -0.000 0.000 0.328 241 F C 0.200 175.467 175.800 -0.888 0.000 1.067 241 F CA -0.957 56.645 58.000 -0.664 0.000 0.969 241 F CB 2.419 40.940 39.000 -0.798 0.000 1.332 241 F HN 0.584 nan 8.300 nan 0.000 0.490 242 Q N 0.898 120.585 119.800 -0.189 0.000 2.421 242 Q HA 0.643 4.983 4.340 0.000 0.000 0.280 242 Q C -1.507 174.730 176.000 0.395 0.000 1.085 242 Q CA -1.306 54.616 55.803 0.198 0.000 0.807 242 Q CB 3.843 32.736 28.738 0.258 0.000 1.405 242 Q HN 0.526 nan 8.270 nan 0.000 0.419 243 K N 1.340 122.053 120.400 0.522 0.000 2.587 243 K HA 0.472 4.792 4.320 0.000 0.000 0.276 243 K C -2.005 174.714 176.600 0.198 0.000 0.956 243 K CA -0.596 55.848 56.287 0.261 0.000 0.857 243 K CB 1.861 34.513 32.500 0.253 0.000 1.431 243 K HN 0.749 nan 8.250 nan 0.000 0.420 244 W N 0.946 122.151 121.300 -0.159 0.000 3.083 244 W HA 0.832 5.493 4.660 0.001 0.000 0.333 244 W C -1.880 174.499 176.519 -0.233 0.000 1.217 244 W CA -1.099 56.008 57.345 -0.397 0.000 1.170 244 W CB 1.360 30.154 29.460 -1.111 0.000 1.437 244 W HN 0.683 nan 8.180 nan 0.000 0.557 245 A N 1.218 124.243 122.820 0.342 0.000 2.422 245 A HA 0.894 5.214 4.320 0.000 0.000 0.302 245 A C -1.425 176.572 177.584 0.689 0.000 1.041 245 A CA -0.472 51.810 52.037 0.409 0.000 0.708 245 A CB 1.408 20.549 19.000 0.235 0.000 1.257 245 A HN 1.345 nan 8.150 nan 0.000 0.414 246 A N 0.648 123.810 122.820 0.570 0.000 2.469 246 A HA 0.898 5.218 4.320 0.000 0.000 0.299 246 A C -1.127 176.355 177.584 -0.171 0.000 1.098 246 A CA -0.547 51.627 52.037 0.228 0.000 0.737 246 A CB 1.697 20.751 19.000 0.089 0.000 1.312 246 A HN 2.197 nan 8.150 nan 0.000 0.414 247 V N 1.232 120.789 119.914 -0.596 0.000 2.971 247 V HA 0.643 4.763 4.120 0.000 0.000 0.309 247 V C -1.288 174.470 176.094 -0.560 0.000 1.130 247 V CA -0.491 61.417 62.300 -0.652 0.000 0.964 247 V CB 2.190 33.369 31.823 -1.072 0.000 1.029 247 V HN 0.871 nan 8.190 nan 0.000 0.427 248 V N 6.656 126.340 119.914 -0.383 0.000 2.383 248 V HA 0.615 4.735 4.120 0.000 0.000 0.275 248 V C 0.050 175.923 176.094 -0.368 0.000 1.036 248 V CA 0.018 62.119 62.300 -0.332 0.000 0.889 248 V CB 1.388 33.093 31.823 -0.196 0.000 0.985 248 V HN 0.962 nan 8.190 nan 0.000 0.459 249 V N 3.838 123.492 119.914 -0.432 0.000 2.960 249 V HA 0.778 4.898 4.120 0.000 0.000 0.315 249 V C -2.894 173.088 176.094 -0.187 0.000 1.087 249 V CA -3.003 59.053 62.300 -0.407 0.000 0.982 249 V CB 2.228 33.551 31.823 -0.833 0.000 1.039 249 V HN 0.647 nan 8.190 nan 0.000 0.437 250 P HA 0.249 nan 4.420 nan 0.000 0.276 250 P C -0.045 177.262 177.300 0.013 0.000 1.235 250 P CA 0.132 63.233 63.100 0.002 0.000 0.772 250 P CB 0.571 32.298 31.700 0.045 0.000 0.871 251 S N 2.303 118.017 115.700 0.024 0.000 2.558 251 S HA 0.281 4.751 4.470 0.000 0.000 0.293 251 S C 1.445 176.088 174.600 0.072 0.000 1.292 251 S CA 0.430 58.660 58.200 0.049 0.000 1.063 251 S CB -0.550 62.685 63.200 0.058 0.000 0.831 251 S HN 0.971 nan 8.310 nan 0.000 0.499 252 G N 2.524 111.377 108.800 0.088 0.000 2.234 252 G HA2 -0.253 3.707 3.960 0.000 0.000 0.235 252 G HA3 -0.253 3.707 3.960 0.000 0.000 0.235 252 G C 0.483 175.449 174.900 0.109 0.000 0.997 252 G CA 0.301 45.456 45.100 0.090 0.000 0.623 252 G HN 0.713 nan 8.290 nan 0.000 0.514 253 Q N -0.050 119.826 119.800 0.127 0.000 2.220 253 Q HA 0.299 4.639 4.340 0.000 0.000 0.205 253 Q C 1.699 177.867 176.000 0.280 0.000 0.865 253 Q CA 0.255 56.170 55.803 0.186 0.000 0.960 253 Q CB 0.301 29.168 28.738 0.214 0.000 1.097 253 Q HN 0.553 nan 8.270 nan 0.000 0.493 254 E N 1.669 121.996 120.200 0.212 0.000 2.114 254 E HA -0.269 4.081 4.350 0.000 0.000 0.199 254 E C 1.954 178.777 176.600 0.371 0.000 1.008 254 E CA 1.632 58.181 56.400 0.247 0.000 0.810 254 E CB -0.034 29.818 29.700 0.253 0.000 0.739 254 E HN 0.367 nan 8.360 nan 0.000 0.456 255 Q N 0.692 120.665 119.800 0.288 0.000 2.437 255 Q HA -0.128 4.212 4.340 0.000 0.000 0.210 255 Q C 1.361 177.493 176.000 0.220 0.000 0.972 255 Q CA 1.183 57.131 55.803 0.241 0.000 0.903 255 Q CB -0.260 28.574 28.738 0.160 0.000 0.967 255 Q HN 0.307 nan 8.270 nan 0.000 0.486 256 R N -0.477 120.164 120.500 0.234 0.000 2.307 256 R HA 0.082 4.422 4.340 0.000 0.000 0.199 256 R C -0.141 176.110 176.300 -0.083 0.000 1.000 256 R CA 0.281 56.400 56.100 0.031 0.000 1.023 256 R CB 0.113 30.351 30.300 -0.103 0.000 0.908 256 R HN 0.215 nan 8.270 nan 0.000 0.473 257 Y N 0.042 120.452 120.300 0.183 0.000 2.387 257 Y HA 0.288 4.838 4.550 0.000 0.000 0.336 257 Y C 0.543 176.675 175.900 0.388 0.000 1.067 257 Y CA -1.004 57.272 58.100 0.294 0.000 1.114 257 Y CB 1.885 40.490 38.460 0.241 0.000 1.208 257 Y HN -0.141 nan 8.280 nan 0.000 0.458 258 T N -1.122 113.756 114.554 0.540 0.000 2.909 258 T HA 0.524 4.874 4.350 0.000 0.000 0.299 258 T C -1.161 173.493 174.700 -0.077 0.000 1.073 258 T CA -0.866 61.355 62.100 0.201 0.000 0.999 258 T CB 1.259 70.156 68.868 0.049 0.000 1.098 258 T HN 0.831 nan 8.240 nan 0.000 0.477 259 c N 3.898 122.134 118.600 -0.608 0.000 2.351 259 c HA 0.673 5.243 4.570 0.000 0.000 0.326 259 c C -0.551 173.082 174.090 -0.761 0.000 1.272 259 c CA -0.372 55.377 56.329 -0.968 0.000 1.650 259 c CB -0.528 41.191 42.510 -1.318 0.000 2.257 259 c HN 1.017 nan 8.230 nan 0.000 0.505 260 H N 4.240 123.130 119.070 -0.300 0.000 2.489 260 H HA 0.553 5.109 4.556 0.000 0.000 0.343 260 H C -0.827 174.399 175.328 -0.169 0.000 1.086 260 H CA -0.362 55.585 56.048 -0.168 0.000 1.198 260 H CB 1.879 31.581 29.762 -0.100 0.000 1.490 260 H HN 0.533 nan 8.280 nan 0.000 0.504 261 V N 3.929 123.810 119.914 -0.056 0.000 2.448 261 V HA 0.232 4.352 4.120 0.000 0.000 0.295 261 V C -0.252 175.820 176.094 -0.038 0.000 1.025 261 V CA -0.771 61.481 62.300 -0.080 0.000 0.859 261 V CB 1.882 33.640 31.823 -0.108 0.000 0.988 261 V HN 0.723 nan 8.190 nan 0.000 0.431 262 Q N 3.103 122.877 119.800 -0.043 0.000 2.340 262 Q HA 0.705 5.045 4.340 0.000 0.000 0.268 262 Q C -1.284 174.717 176.000 0.001 0.000 1.031 262 Q CA -0.734 55.057 55.803 -0.019 0.000 0.804 262 Q CB 2.867 31.587 28.738 -0.030 0.000 1.286 262 Q HN 0.882 nan 8.270 nan 0.000 0.448 263 H N -0.037 118.976 119.070 -0.094 0.000 3.085 263 H HA 0.040 4.596 4.556 0.000 0.000 0.356 263 H C 0.057 175.361 175.328 -0.040 0.000 1.178 263 H CA -0.400 55.590 56.048 -0.097 0.000 1.214 263 H CB 1.335 31.014 29.762 -0.138 0.000 1.881 263 H HN 0.757 nan 8.280 nan 0.000 0.538 264 E N 2.066 121.965 120.200 -0.501 0.000 2.396 264 E HA -0.087 4.263 4.350 0.000 0.000 0.200 264 E C 1.128 177.704 176.600 -0.040 0.000 1.023 264 E CA 1.080 57.336 56.400 -0.241 0.000 0.857 264 E CB 0.063 29.605 29.700 -0.262 0.000 0.775 264 E HN 0.650 nan 8.360 nan 0.000 0.525 265 G N 1.042 109.958 108.800 0.195 0.000 2.985 265 G HA2 0.126 4.086 3.960 0.000 0.000 0.209 265 G HA3 0.126 4.086 3.960 0.000 0.000 0.209 265 G C 0.487 175.511 174.900 0.207 0.000 1.165 265 G CA -0.344 44.943 45.100 0.311 0.000 0.776 265 G HN 0.072 nan 8.290 nan 0.000 0.541 266 L N 0.834 122.158 121.223 0.168 0.000 2.264 266 L HA 0.284 4.624 4.340 0.000 0.000 0.289 266 L C -1.183 175.723 176.870 0.059 0.000 1.044 266 L CA -1.857 53.041 54.840 0.098 0.000 0.807 266 L CB 2.062 44.169 42.059 0.081 0.000 1.192 266 L HN -0.078 nan 8.230 nan 0.000 0.425 267 P HA -0.197 nan 4.420 nan 0.000 0.216 267 P C -0.488 176.827 177.300 0.025 0.000 1.167 267 P CA 1.567 64.687 63.100 0.035 0.000 0.914 267 P CB 0.098 31.817 31.700 0.032 0.000 0.793 268 K N -2.948 117.467 120.400 0.025 0.000 2.508 268 K HA 0.472 4.793 4.320 0.000 0.000 0.260 268 K C -3.304 173.309 176.600 0.022 0.000 0.949 268 K CA -2.682 53.616 56.287 0.020 0.000 0.834 268 K CB -0.029 32.482 32.500 0.018 0.000 1.365 268 K HN -0.244 nan 8.250 nan 0.000 0.437 269 P HA 0.072 nan 4.420 nan 0.000 0.266 269 P C -0.501 176.814 177.300 0.024 0.000 1.193 269 P CA 0.034 63.149 63.100 0.024 0.000 0.770 269 P CB 0.357 32.077 31.700 0.033 0.000 0.836 270 L N 1.973 123.200 121.223 0.005 0.000 2.360 270 L HA 0.470 4.810 4.340 0.000 0.000 0.271 270 L C 0.465 177.300 176.870 -0.058 0.000 1.057 270 L CA -0.245 54.584 54.840 -0.018 0.000 0.803 270 L CB 1.262 43.303 42.059 -0.031 0.000 1.207 270 L HN 0.274 nan 8.230 nan 0.000 0.445 271 T N 3.503 118.005 114.554 -0.086 0.000 2.840 271 T HA 0.563 4.913 4.350 0.000 0.000 0.287 271 T C -0.413 174.188 174.700 -0.165 0.000 0.991 271 T CA -0.449 61.527 62.100 -0.207 0.000 0.964 271 T CB 1.058 69.861 68.868 -0.109 0.000 0.954 271 T HN 0.243 nan 8.240 nan 0.000 0.438 272 L N 3.704 124.792 121.223 -0.225 0.000 2.334 272 L HA 0.720 5.060 4.340 0.000 0.000 0.273 272 L C 0.115 176.961 176.870 -0.040 0.000 1.013 272 L CA -1.057 53.723 54.840 -0.100 0.000 0.816 272 L CB 2.000 44.010 42.059 -0.082 0.000 1.278 272 L HN 0.486 nan 8.230 nan 0.000 0.431 273 R N 0.981 121.521 120.500 0.067 0.000 2.740 273 R HA 0.267 4.607 4.340 0.000 0.000 0.273 273 R C -1.268 175.178 176.300 0.244 0.000 0.998 273 R CA -0.759 55.447 56.100 0.176 0.000 0.900 273 R CB 2.396 32.770 30.300 0.123 0.000 1.223 273 R HN 0.646 nan 8.270 nan 0.000 0.466 274 W N 4.979 126.374 121.300 0.157 0.000 2.497 274 W HA 0.105 4.765 4.660 -0.000 0.000 0.354 274 W C -0.791 175.770 176.519 0.069 0.000 1.111 274 W CA 0.518 57.938 57.345 0.126 0.000 1.510 274 W CB 0.374 29.926 29.460 0.153 0.000 1.466 274 W HN 0.777 nan 8.180 nan 0.000 0.409 275 E N 0.000 119.941 120.200 -0.432 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.175 56.400 -0.375 0.000 0.976 275 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440