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 2ofe_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYKITVRVYQ TNPNAFFHPV EKTVWKYANG GTWTITDDQH VLTMGGSGTS DATA SEQUENCE GTLRFHADNG ESFTATFGVH NYKRWCDIVT NLAADETGMV INQQYYSQKN DATA SEQUENCE REEARERQLS NYEVKNAKGR NFEIVYTEAE GNDLHANLII G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.635 174.700 -0.109 0.000 1.109 1 T CA 0.000 62.113 62.100 0.021 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 Y N 0.452 120.755 120.300 0.005 0.000 2.446 2 Y HA 0.765 5.314 4.550 -0.002 0.000 0.345 2 Y C 0.223 176.097 175.900 -0.044 0.000 0.984 2 Y CA -0.807 57.293 58.100 -0.000 0.000 1.058 2 Y CB 2.349 40.820 38.460 0.017 0.000 1.220 2 Y HN 0.865 nan 8.280 nan 0.000 0.455 3 K N 3.940 124.379 120.400 0.064 0.000 2.324 3 K HA 0.702 5.021 4.320 -0.001 0.000 0.253 3 K C -1.738 174.834 176.600 -0.047 0.000 0.932 3 K CA -0.493 55.775 56.287 -0.033 0.000 0.799 3 K CB 1.151 33.608 32.500 -0.072 0.000 1.154 3 K HN 0.725 nan 8.250 nan 0.000 0.425 4 I N 3.091 123.587 120.570 -0.123 0.000 2.439 4 I HA 0.192 4.361 4.170 -0.001 0.000 0.285 4 I C -0.642 175.336 176.117 -0.231 0.000 1.021 4 I CA -0.721 60.497 61.300 -0.138 0.000 1.091 4 I CB 2.240 40.195 38.000 -0.075 0.000 1.242 4 I HN 0.513 nan 8.210 nan 0.000 0.439 5 T N 5.797 120.175 114.554 -0.293 0.000 2.749 5 T HA 0.451 4.800 4.350 -0.001 0.000 0.287 5 T C -0.143 174.474 174.700 -0.139 0.000 0.970 5 T CA -0.417 61.559 62.100 -0.208 0.000 0.980 5 T CB 1.487 70.192 68.868 -0.271 0.000 0.924 5 T HN 0.166 nan 8.240 nan 0.000 0.456 6 V N 5.081 124.946 119.914 -0.082 0.000 2.417 6 V HA 0.484 4.603 4.120 -0.001 0.000 0.291 6 V C 0.193 176.315 176.094 0.047 0.000 1.024 6 V CA -0.939 61.301 62.300 -0.099 0.000 0.861 6 V CB 1.439 33.109 31.823 -0.254 0.000 0.985 6 V HN 0.718 nan 8.190 nan 0.000 0.436 7 R N 3.095 123.638 120.500 0.072 0.000 2.338 7 R HA 0.684 5.023 4.340 -0.001 0.000 0.317 7 R C -1.145 175.186 176.300 0.051 0.000 0.968 7 R CA -0.573 55.554 56.100 0.046 0.000 0.849 7 R CB 2.099 32.448 30.300 0.082 0.000 1.128 7 R HN 0.548 nan 8.270 nan 0.000 0.448 8 V N 4.549 124.436 119.914 -0.045 0.000 2.394 8 V HA 0.288 4.407 4.120 -0.001 0.000 0.282 8 V C -0.855 175.116 176.094 -0.206 0.000 1.031 8 V CA -0.639 61.647 62.300 -0.023 0.000 0.881 8 V CB 0.755 32.606 31.823 0.047 0.000 0.982 8 V HN 0.596 nan 8.190 nan 0.000 0.451 9 Y N 3.184 123.482 120.300 -0.003 0.000 2.335 9 Y HA 0.528 5.077 4.550 -0.002 0.000 0.338 9 Y C 0.430 176.314 175.900 -0.027 0.000 0.977 9 Y CA -0.551 57.548 58.100 -0.001 0.000 1.114 9 Y CB 1.593 40.048 38.460 -0.008 0.000 1.182 9 Y HN 0.547 nan 8.280 nan 0.000 0.463 10 Q N 1.402 121.274 119.800 0.121 0.000 2.322 10 Q HA 0.302 4.641 4.340 -0.001 0.000 0.265 10 Q C 0.234 176.302 176.000 0.112 0.000 0.985 10 Q CA -0.388 55.472 55.803 0.094 0.000 0.849 10 Q CB 1.959 30.765 28.738 0.113 0.000 1.274 10 Q HN 0.879 nan 8.270 nan 0.000 0.449 11 T N -1.923 112.671 114.554 0.066 0.000 2.985 11 T HA 0.112 4.461 4.350 -0.001 0.000 0.254 11 T C 0.323 175.049 174.700 0.043 0.000 1.021 11 T CA -0.143 61.987 62.100 0.049 0.000 0.957 11 T CB 0.286 69.156 68.868 0.003 0.000 1.047 11 T HN 0.288 nan 8.240 nan 0.000 0.511 12 N N 2.513 121.247 118.700 0.056 0.000 2.479 12 N HA 0.380 5.120 4.740 -0.001 0.000 0.261 12 N C -2.169 173.398 175.510 0.095 0.000 0.979 12 N CA -2.247 50.835 53.050 0.052 0.000 0.930 12 N CB 2.413 40.913 38.487 0.022 0.000 1.172 12 N HN -0.015 nan 8.380 nan 0.000 0.499 13 P HA -0.025 nan 4.420 nan 0.000 0.237 13 P C 0.407 177.756 177.300 0.081 0.000 1.178 13 P CA 0.496 63.650 63.100 0.090 0.000 0.766 13 P CB 0.165 31.900 31.700 0.059 0.000 0.876 14 N N 0.539 119.280 118.700 0.068 0.000 2.521 14 N HA 0.095 4.834 4.740 -0.001 0.000 0.188 14 N C 0.227 175.772 175.510 0.058 0.000 1.146 14 N CA 0.128 53.209 53.050 0.052 0.000 0.893 14 N CB -0.229 38.279 38.487 0.035 0.000 0.975 14 N HN 0.071 nan 8.380 nan 0.000 0.451 15 A N -0.912 121.966 122.820 0.097 0.000 2.612 15 A HA 0.655 4.974 4.320 -0.001 0.000 0.293 15 A C -2.113 175.588 177.584 0.196 0.000 1.075 15 A CA -0.845 51.231 52.037 0.065 0.000 0.680 15 A CB 0.860 19.860 19.000 -0.000 0.000 1.279 15 A HN 0.159 nan 8.150 nan 0.000 0.411 16 F N 1.086 121.005 119.950 -0.053 0.000 2.579 16 F HA 0.734 5.260 4.527 -0.001 0.000 0.325 16 F C -1.671 174.165 175.800 0.060 0.000 1.162 16 F CA -1.018 57.030 58.000 0.081 0.000 0.946 16 F CB 1.005 40.060 39.000 0.092 0.000 1.211 16 F HN 0.452 nan 8.300 nan 0.000 0.447 17 F N 5.630 125.407 119.950 -0.289 0.000 2.397 17 F HA 0.467 4.993 4.527 -0.001 0.000 0.331 17 F C 0.321 176.022 175.800 -0.165 0.000 1.090 17 F CA -0.258 57.681 58.000 -0.103 0.000 1.065 17 F CB 1.021 40.062 39.000 0.068 0.000 1.184 17 F HN 0.480 nan 8.300 nan 0.000 0.499 18 H N 0.614 119.812 119.070 0.214 0.000 2.961 18 H HA 0.437 4.992 4.556 -0.002 0.000 0.371 18 H C -3.330 172.034 175.328 0.060 0.000 1.190 18 H CA -2.814 53.334 56.048 0.166 0.000 1.138 18 H CB 1.544 31.381 29.762 0.125 0.000 1.816 18 H HN 0.227 nan 8.280 nan 0.000 0.551 19 P HA 0.015 nan 4.420 nan 0.000 0.276 19 P C 0.831 177.909 177.300 -0.370 0.000 1.235 19 P CA -0.259 62.396 63.100 -0.741 0.000 0.772 19 P CB 1.730 32.972 31.700 -0.762 0.000 0.871 20 V N -0.590 119.067 119.914 -0.428 0.000 3.432 20 V HA 0.448 4.567 4.120 -0.001 0.000 0.298 20 V C 0.264 176.216 176.094 -0.236 0.000 1.464 20 V CA 0.185 62.339 62.300 -0.242 0.000 1.046 20 V CB -0.306 31.389 31.823 -0.213 0.000 0.887 20 V HN 0.530 nan 8.190 nan 0.000 0.441 21 E N 1.563 121.565 120.200 -0.330 0.000 2.400 21 E HA 0.490 4.839 4.350 -0.001 0.000 0.285 21 E C -1.744 174.635 176.600 -0.367 0.000 1.005 21 E CA -0.609 55.633 56.400 -0.263 0.000 0.816 21 E CB 1.975 31.560 29.700 -0.191 0.000 1.220 21 E HN 0.535 nan 8.360 nan 0.000 0.426 22 K N 1.418 121.641 120.400 -0.295 0.000 2.565 22 K HA 0.497 4.816 4.320 -0.001 0.000 0.249 22 K C -1.199 175.371 176.600 -0.049 0.000 0.958 22 K CA -0.758 55.278 56.287 -0.418 0.000 0.806 22 K CB 1.885 33.895 32.500 -0.817 0.000 1.194 22 K HN 0.447 nan 8.250 nan 0.000 0.434 23 T N -1.183 113.462 114.554 0.151 0.000 2.908 23 T HA 0.620 4.970 4.350 -0.001 0.000 0.290 23 T C -0.538 174.434 174.700 0.453 0.000 1.034 23 T CA -0.778 61.488 62.100 0.277 0.000 1.010 23 T CB 1.693 70.680 68.868 0.198 0.000 1.068 23 T HN 0.310 nan 8.240 nan 0.000 0.481 24 V N 2.452 122.551 119.914 0.308 0.000 2.531 24 V HA 0.416 4.535 4.120 -0.001 0.000 0.301 24 V C -0.339 175.893 176.094 0.230 0.000 1.034 24 V CA -1.199 61.236 62.300 0.225 0.000 0.865 24 V CB 1.703 33.582 31.823 0.093 0.000 0.995 24 V HN 0.975 nan 8.190 nan 0.000 0.424 25 W N 5.119 126.438 121.300 0.031 0.000 2.126 25 W HA 0.205 4.866 4.660 0.001 0.000 0.346 25 W C 1.141 177.586 176.519 -0.122 0.000 1.279 25 W CA -0.482 56.821 57.345 -0.071 0.000 1.259 25 W CB 1.130 30.523 29.460 -0.112 0.000 1.133 25 W HN 0.822 nan 8.180 nan 0.000 0.592 26 K N 2.391 122.016 120.400 -1.293 0.000 2.418 26 K HA -0.071 4.248 4.320 -0.001 0.000 0.195 26 K C 0.030 176.309 176.600 -0.534 0.000 1.035 26 K CA 0.370 56.133 56.287 -0.873 0.000 1.003 26 K CB -0.249 31.679 32.500 -0.953 0.000 0.793 26 K HN 0.170 nan 8.250 nan 0.000 0.494 27 Y N 1.138 120.997 120.300 -0.735 0.000 2.296 27 Y HA 0.266 4.816 4.550 -0.001 0.000 0.343 27 Y C 1.248 177.059 175.900 -0.149 0.000 1.292 27 Y CA -0.875 57.035 58.100 -0.316 0.000 1.490 27 Y CB 0.130 38.503 38.460 -0.145 0.000 1.359 27 Y HN 0.246 nan 8.280 nan 0.000 0.599 28 A N 1.806 124.675 122.820 0.081 0.000 2.745 28 A HA -0.311 4.008 4.320 -0.001 0.000 0.296 28 A C 0.727 178.323 177.584 0.019 0.000 1.500 28 A CA 0.846 52.909 52.037 0.043 0.000 0.766 28 A CB -2.306 16.739 19.000 0.074 0.000 1.030 28 A HN 0.905 nan 8.150 nan 0.000 0.489 29 N N -3.030 115.664 118.700 -0.009 0.000 2.741 29 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 29 N C 1.620 177.112 175.510 -0.031 0.000 1.115 29 N CA 2.331 55.368 53.050 -0.022 0.000 0.724 29 N CB -1.644 36.838 38.487 -0.008 0.000 1.090 29 N HN 2.608 nan 8.380 nan 0.000 0.558 30 G N -1.163 107.609 108.800 -0.046 0.000 2.574 30 G HA2 0.195 4.154 3.960 -0.001 0.000 0.286 30 G HA3 0.195 4.154 3.960 -0.001 0.000 0.286 30 G C 0.380 175.259 174.900 -0.035 0.000 1.212 30 G CA 0.852 45.918 45.100 -0.056 0.000 0.979 30 G HN 1.508 nan 8.290 nan 0.000 0.557 31 G N -3.259 105.516 108.800 -0.043 0.000 2.333 31 G HA2 0.741 4.700 3.960 -0.001 0.000 0.288 31 G HA3 0.741 4.700 3.960 -0.001 0.000 0.288 31 G C -0.477 174.384 174.900 -0.064 0.000 1.286 31 G CA 0.859 45.920 45.100 -0.064 0.000 0.865 31 G HN 2.803 nan 8.290 nan 0.000 0.506 32 T N -3.023 111.465 114.554 -0.110 0.000 2.956 32 T HA 0.598 4.947 4.350 -0.001 0.000 0.312 32 T C -1.613 173.024 174.700 -0.105 0.000 1.151 32 T CA -0.493 61.579 62.100 -0.047 0.000 1.024 32 T CB 1.789 70.654 68.868 -0.006 0.000 1.140 32 T HN 0.705 nan 8.240 nan 0.000 0.473 33 W N 1.316 122.628 121.300 0.020 0.000 2.469 33 W HA 0.653 5.313 4.660 -0.000 0.000 0.320 33 W C 0.689 177.223 176.519 0.025 0.000 1.086 33 W CA -0.132 57.227 57.345 0.023 0.000 1.211 33 W CB 2.176 31.651 29.460 0.026 0.000 1.298 33 W HN 0.952 nan 8.180 nan 0.000 0.525 34 T N 3.132 117.874 114.554 0.314 0.000 2.804 34 T HA 0.715 5.064 4.350 -0.001 0.000 0.290 34 T C -1.368 173.427 174.700 0.159 0.000 1.099 34 T CA -0.605 61.604 62.100 0.183 0.000 1.011 34 T CB 0.817 69.742 68.868 0.095 0.000 1.291 34 T HN 0.215 nan 8.240 nan 0.000 0.523 35 I N 1.722 122.330 120.570 0.064 0.000 2.498 35 I HA 0.492 4.661 4.170 -0.001 0.000 0.290 35 I C -0.667 175.440 176.117 -0.017 0.000 1.032 35 I CA -0.590 60.699 61.300 -0.020 0.000 1.073 35 I CB 2.513 40.467 38.000 -0.077 0.000 1.251 35 I HN 0.528 nan 8.210 nan 0.000 0.426 36 T N 3.293 117.828 114.554 -0.031 0.000 2.928 36 T HA 0.234 4.583 4.350 -0.001 0.000 0.296 36 T C -0.762 173.923 174.700 -0.026 0.000 1.000 36 T CA -0.515 61.575 62.100 -0.015 0.000 0.989 36 T CB 1.215 70.085 68.868 0.004 0.000 1.005 36 T HN 0.647 nan 8.240 nan 0.000 0.442 37 D N 2.592 122.979 120.400 -0.022 0.000 2.686 37 D HA -0.152 4.487 4.640 -0.001 0.000 0.235 37 D C 0.336 176.611 176.300 -0.043 0.000 1.160 37 D CA 1.177 55.165 54.000 -0.021 0.000 0.645 37 D CB -0.957 39.841 40.800 -0.004 0.000 1.039 37 D HN 0.822 nan 8.370 nan 0.000 0.423 38 D N -1.405 118.952 120.400 -0.071 0.000 3.079 38 D HA -0.212 4.427 4.640 -0.001 0.000 0.214 38 D C 0.072 176.267 176.300 -0.175 0.000 1.145 38 D CA 1.278 55.212 54.000 -0.111 0.000 0.958 38 D CB -0.921 39.841 40.800 -0.063 0.000 1.117 38 D HN 0.611 nan 8.370 nan 0.000 0.416 39 Q N -0.251 119.458 119.800 -0.151 0.000 2.245 39 Q HA 0.388 4.727 4.340 -0.001 0.000 0.256 39 Q C -0.062 175.830 176.000 -0.181 0.000 0.942 39 Q CA -0.596 55.133 55.803 -0.124 0.000 0.896 39 Q CB 1.578 30.303 28.738 -0.021 0.000 1.272 39 Q HN 0.267 nan 8.270 nan 0.000 0.442 40 H N 1.282 120.387 119.070 0.057 0.000 2.723 40 H HA 0.240 4.795 4.556 -0.002 0.000 0.294 40 H C -0.797 174.672 175.328 0.235 0.000 1.079 40 H CA -0.145 55.986 56.048 0.139 0.000 1.411 40 H CB 0.677 30.461 29.762 0.037 0.000 1.439 40 H HN 0.246 nan 8.280 nan 0.000 0.474 41 V N 5.999 126.112 119.914 0.331 0.000 2.357 41 V HA 0.073 4.192 4.120 -0.001 0.000 0.284 41 V C -0.072 176.016 176.094 -0.009 0.000 1.018 41 V CA -0.764 61.603 62.300 0.111 0.000 0.841 41 V CB 1.754 33.594 31.823 0.030 0.000 0.991 41 V HN 0.411 nan 8.190 nan 0.000 0.437 42 L N 5.586 126.587 121.223 -0.371 0.000 2.265 42 L HA 0.670 5.009 4.340 -0.001 0.000 0.289 42 L C 0.185 176.820 176.870 -0.391 0.000 1.033 42 L CA 0.728 55.094 54.840 -0.789 0.000 0.814 42 L CB 1.497 42.730 42.059 -1.378 0.000 1.203 42 L HN 0.676 nan 8.230 nan 0.000 0.423 43 T N 6.654 121.037 114.554 -0.285 0.000 2.797 43 T HA 0.637 4.986 4.350 -0.001 0.000 0.279 43 T C -0.209 174.416 174.700 -0.125 0.000 0.991 43 T CA -0.302 61.710 62.100 -0.146 0.000 0.979 43 T CB 1.027 69.844 68.868 -0.086 0.000 0.943 43 T HN 0.557 nan 8.240 nan 0.000 0.444 44 M N 1.315 120.888 119.600 -0.046 0.000 2.535 44 M HA 0.443 4.922 4.480 -0.001 0.000 0.314 44 M C 1.512 177.842 176.300 0.049 0.000 1.153 44 M CA -0.818 54.479 55.300 -0.005 0.000 0.924 44 M CB 1.923 34.537 32.600 0.023 0.000 1.710 44 M HN 0.751 nan 8.290 nan 0.000 0.451 45 G N 0.890 109.713 108.800 0.038 0.000 2.471 45 G HA2 0.336 4.295 3.960 -0.001 0.000 0.219 45 G HA3 0.336 4.295 3.960 -0.001 0.000 0.219 45 G C 0.477 175.432 174.900 0.091 0.000 1.125 45 G CA 0.768 45.895 45.100 0.046 0.000 0.775 45 G HN 0.894 nan 8.290 nan 0.000 0.548 46 G N -1.465 107.417 108.800 0.137 0.000 2.428 46 G HA2 0.403 4.362 3.960 -0.001 0.000 0.304 46 G HA3 0.403 4.362 3.960 -0.001 0.000 0.304 46 G C -0.924 174.064 174.900 0.147 0.000 1.303 46 G CA 0.240 45.465 45.100 0.209 0.000 0.825 46 G HN 0.383 nan 8.290 nan 0.000 0.484 47 S N -1.062 114.652 115.700 0.025 0.000 2.564 47 S HA 0.497 4.966 4.470 -0.001 0.000 0.278 47 S C 1.317 175.842 174.600 -0.126 0.000 1.333 47 S CA 1.587 59.615 58.200 -0.287 0.000 1.048 47 S CB 0.534 63.339 63.200 -0.659 0.000 0.900 47 S HN 2.554 nan 8.310 nan 0.000 0.505 48 G N 2.077 110.871 108.800 -0.010 0.000 2.183 48 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.168 48 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.168 48 G C 0.151 175.290 174.900 0.398 0.000 1.008 48 G CA 0.178 45.391 45.100 0.189 0.000 0.677 48 G HN 1.002 nan 8.290 nan 0.000 0.498 49 T N -0.639 114.119 114.554 0.340 0.000 2.645 49 T HA 0.890 5.240 4.350 -0.001 0.000 0.273 49 T C -0.211 174.734 174.700 0.408 0.000 0.960 49 T CA 1.076 63.427 62.100 0.419 0.000 1.051 49 T CB 1.750 70.767 68.868 0.249 0.000 1.366 49 T HN 1.651 nan 8.240 nan 0.000 0.536 50 S N -1.282 114.631 115.700 0.355 0.000 2.636 50 S HA 0.766 5.235 4.470 -0.001 0.000 0.266 50 S C -0.693 174.013 174.600 0.177 0.000 1.147 50 S CA -0.434 57.884 58.200 0.197 0.000 0.815 50 S CB 1.103 64.474 63.200 0.284 0.000 1.119 50 S HN 1.245 nan 8.310 nan 0.000 0.470 51 G N -0.154 108.726 108.800 0.134 0.000 2.667 51 G HA2 0.641 4.600 3.960 -0.001 0.000 0.298 51 G HA3 0.641 4.600 3.960 -0.001 0.000 0.298 51 G C -1.436 173.788 174.900 0.540 0.000 1.377 51 G CA -0.601 44.718 45.100 0.366 0.000 0.964 51 G HN 0.756 nan 8.290 nan 0.000 0.493 52 T N 1.502 116.358 114.554 0.503 0.000 2.807 52 T HA 0.558 4.907 4.350 -0.001 0.000 0.279 52 T C -0.148 174.575 174.700 0.038 0.000 0.993 52 T CA -0.273 61.986 62.100 0.264 0.000 0.970 52 T CB 1.174 70.147 68.868 0.174 0.000 0.950 52 T HN 0.314 nan 8.240 nan 0.000 0.441 53 L N 3.103 124.279 121.223 -0.079 0.000 2.296 53 L HA 0.609 4.948 4.340 -0.001 0.000 0.286 53 L C 0.336 176.986 176.870 -0.368 0.000 1.023 53 L CA -0.872 53.709 54.840 -0.430 0.000 0.812 53 L CB 1.540 43.315 42.059 -0.473 0.000 1.223 53 L HN 0.388 nan 8.230 nan 0.000 0.421 54 R N 2.523 122.715 120.500 -0.514 0.000 2.393 54 R HA 0.611 4.951 4.340 -0.001 0.000 0.310 54 R C -1.522 174.355 176.300 -0.706 0.000 0.968 54 R CA -0.409 55.419 56.100 -0.453 0.000 0.867 54 R CB 1.058 31.195 30.300 -0.270 0.000 1.124 54 R HN 0.327 nan 8.270 nan 0.000 0.450 55 F N 1.820 121.385 119.950 -0.643 0.000 2.522 55 F HA 0.382 4.909 4.527 -0.001 0.000 0.324 55 F C -0.047 175.648 175.800 -0.174 0.000 1.077 55 F CA -0.612 57.093 58.000 -0.492 0.000 0.944 55 F CB 1.828 40.376 39.000 -0.753 0.000 1.175 55 F HN 0.572 nan 8.300 nan 0.000 0.468 56 H N 0.738 119.772 119.070 -0.059 0.000 2.717 56 H HA 0.802 5.357 4.556 -0.001 0.000 0.366 56 H C -1.394 173.791 175.328 -0.238 0.000 1.132 56 H CA -0.620 55.367 56.048 -0.102 0.000 1.180 56 H CB 1.615 31.236 29.762 -0.236 0.000 1.678 56 H HN 0.807 nan 8.280 nan 0.000 0.537 57 A N 2.750 125.151 122.820 -0.698 0.000 2.330 57 A HA 0.279 4.598 4.320 -0.001 0.000 0.329 57 A C 0.527 177.914 177.584 -0.328 0.000 1.135 57 A CA -0.556 51.092 52.037 -0.648 0.000 0.817 57 A CB 0.824 19.054 19.000 -1.283 0.000 1.269 57 A HN 0.920 nan 8.150 nan 0.000 0.469 58 D N 0.832 121.194 120.400 -0.063 0.000 2.158 58 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 58 D C 1.322 177.608 176.300 -0.024 0.000 0.995 58 D CA 2.131 56.154 54.000 0.038 0.000 0.846 58 D CB -0.050 40.788 40.800 0.064 0.000 0.941 58 D HN 0.714 nan 8.370 nan 0.000 0.456 59 N N -0.505 118.131 118.700 -0.107 0.000 2.521 59 N HA 0.021 4.760 4.740 -0.001 0.000 0.188 59 N C 1.343 176.806 175.510 -0.080 0.000 1.146 59 N CA 1.152 54.158 53.050 -0.073 0.000 0.893 59 N CB 0.202 38.650 38.487 -0.065 0.000 0.975 59 N HN 0.202 nan 8.380 nan 0.000 0.451 60 G N -0.724 107.976 108.800 -0.166 0.000 2.213 60 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.236 60 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.236 60 G C -0.347 174.437 174.900 -0.192 0.000 0.991 60 G CA 0.002 45.020 45.100 -0.137 0.000 0.629 60 G HN 0.482 nan 8.290 nan 0.000 0.517 61 E N 1.036 121.127 120.200 -0.181 0.000 2.383 61 E HA 0.507 4.856 4.350 -0.001 0.000 0.264 61 E C 0.448 177.089 176.600 0.068 0.000 1.050 61 E CA 0.722 57.146 56.400 0.039 0.000 0.896 61 E CB 0.982 30.830 29.700 0.246 0.000 0.982 61 E HN 0.697 nan 8.360 nan 0.000 0.424 62 S N 1.736 117.591 115.700 0.258 0.000 2.565 62 S HA 0.736 5.205 4.470 -0.001 0.000 0.269 62 S C -1.095 173.656 174.600 0.252 0.000 1.153 62 S CA -1.056 57.311 58.200 0.279 0.000 0.835 62 S CB 1.020 64.327 63.200 0.178 0.000 1.122 62 S HN 0.512 nan 8.310 nan 0.000 0.462 63 F N -1.442 118.486 119.950 -0.037 0.000 2.713 63 F HA 0.848 5.374 4.527 -0.001 0.000 0.311 63 F C -0.840 174.915 175.800 -0.075 0.000 1.141 63 F CA -0.545 57.327 58.000 -0.214 0.000 0.939 63 F CB 1.074 39.651 39.000 -0.706 0.000 1.325 63 F HN 0.820 nan 8.300 nan 0.000 0.453 64 T N -0.005 114.553 114.554 0.007 0.000 2.855 64 T HA 0.877 5.226 4.350 -0.001 0.000 0.281 64 T C -0.749 174.040 174.700 0.148 0.000 1.007 64 T CA -0.373 61.718 62.100 -0.015 0.000 1.009 64 T CB 1.515 70.401 68.868 0.030 0.000 0.983 64 T HN 1.401 nan 8.240 nan 0.000 0.455 65 A N 2.358 125.245 122.820 0.111 0.000 2.319 65 A HA 0.711 5.030 4.320 -0.001 0.000 0.310 65 A C 0.011 177.484 177.584 -0.184 0.000 1.152 65 A CA -0.780 51.262 52.037 0.008 0.000 0.783 65 A CB 1.013 20.136 19.000 0.205 0.000 1.184 65 A HN 0.858 nan 8.150 nan 0.000 0.474 66 T N 2.234 116.512 114.554 -0.460 0.000 2.829 66 T HA 0.700 5.050 4.350 -0.001 0.000 0.280 66 T C -1.058 173.058 174.700 -0.974 0.000 0.999 66 T CA 0.050 61.861 62.100 -0.481 0.000 0.983 66 T CB 0.475 69.089 68.868 -0.424 0.000 0.968 66 T HN 0.360 nan 8.240 nan 0.000 0.446 67 F N 0.939 120.622 119.950 -0.445 0.000 2.556 67 F HA 0.788 5.314 4.527 -0.002 0.000 0.314 67 F C 0.694 176.050 175.800 -0.740 0.000 1.106 67 F CA -0.565 57.137 58.000 -0.497 0.000 0.911 67 F CB 2.482 41.414 39.000 -0.114 0.000 1.190 67 F HN 0.846 nan 8.300 nan 0.000 0.448 68 G N 0.584 108.865 108.800 -0.864 0.000 2.606 68 G HA2 0.620 4.579 3.960 -0.001 0.000 0.300 68 G HA3 0.620 4.579 3.960 -0.001 0.000 0.300 68 G C -2.392 172.306 174.900 -0.337 0.000 1.360 68 G CA -0.771 43.946 45.100 -0.639 0.000 0.783 68 G HN 0.472 nan 8.290 nan 0.000 0.484 69 V N 0.463 120.396 119.914 0.032 0.000 2.577 69 V HA 0.593 4.713 4.120 -0.001 0.000 0.303 69 V C -1.151 175.086 176.094 0.238 0.000 1.042 69 V CA -0.674 61.644 62.300 0.029 0.000 0.872 69 V CB 1.596 33.166 31.823 -0.421 0.000 0.998 69 V HN 0.976 nan 8.190 nan 0.000 0.423 70 H N 4.978 124.138 119.070 0.150 0.000 2.658 70 H HA 0.463 5.018 4.556 -0.001 0.000 0.337 70 H C 0.384 175.670 175.328 -0.071 0.000 1.009 70 H CA -0.442 55.628 56.048 0.038 0.000 1.231 70 H CB 0.806 30.550 29.762 -0.030 0.000 1.508 70 H HN 0.632 nan 8.280 nan 0.000 0.517 71 N N 5.010 123.342 118.700 -0.614 0.000 2.699 71 N HA -0.275 4.464 4.740 -0.001 0.000 0.256 71 N C -0.630 174.766 175.510 -0.190 0.000 0.993 71 N CA 1.525 54.270 53.050 -0.508 0.000 0.759 71 N CB -1.321 36.916 38.487 -0.417 0.000 0.906 71 N HN 0.856 nan 8.380 nan 0.000 0.541 72 Y N -4.372 115.840 120.300 -0.146 0.000 4.907 72 Y HA -0.318 4.231 4.550 -0.003 0.000 0.246 72 Y C 0.554 176.409 175.900 -0.075 0.000 0.968 72 Y CA 1.126 59.157 58.100 -0.114 0.000 1.961 72 Y CB -1.198 37.285 38.460 0.040 0.000 1.487 72 Y HN 0.197 nan 8.280 nan 0.000 0.575 73 K N 1.762 122.176 120.400 0.023 0.000 2.259 73 K HA 0.468 4.787 4.320 -0.001 0.000 0.252 73 K C 0.316 176.929 176.600 0.022 0.000 0.936 73 K CA -0.942 55.370 56.287 0.042 0.000 0.810 73 K CB 1.760 34.299 32.500 0.065 0.000 1.143 73 K HN 0.161 nan 8.250 nan 0.000 0.427 74 R N 2.860 123.322 120.500 -0.064 0.000 2.694 74 R HA 0.275 4.614 4.340 -0.001 0.000 0.268 74 R C -0.400 175.899 176.300 -0.002 0.000 1.061 74 R CA -0.003 55.999 56.100 -0.163 0.000 1.133 74 R CB 0.513 30.458 30.300 -0.592 0.000 1.020 74 R HN 0.739 nan 8.270 nan 0.000 0.475 75 W N 1.271 122.516 121.300 -0.093 0.000 3.062 75 W HA 0.590 5.248 4.660 -0.002 0.000 0.336 75 W C -1.605 174.948 176.519 0.057 0.000 1.224 75 W CA -1.215 56.102 57.345 -0.047 0.000 1.159 75 W CB 0.729 30.135 29.460 -0.089 0.000 1.454 75 W HN 0.917 nan 8.180 nan 0.000 0.569 76 C N 0.825 120.273 119.300 0.247 0.000 3.285 76 C HA 0.784 5.243 4.460 -0.001 0.000 0.325 76 C C -1.486 173.513 174.990 0.015 0.000 1.304 76 C CA -0.410 58.562 59.018 -0.077 0.000 1.319 76 C CB 1.549 29.303 27.740 0.025 0.000 1.640 76 C HN 0.831 nan 8.230 nan 0.000 0.477 77 D N -0.178 120.128 120.400 -0.156 0.000 2.654 77 D HA 0.730 5.369 4.640 -0.001 0.000 0.231 77 D C -1.537 174.762 176.300 -0.003 0.000 1.239 77 D CA -0.340 53.593 54.000 -0.113 0.000 0.790 77 D CB 1.734 42.568 40.800 0.058 0.000 1.480 77 D HN 0.775 nan 8.370 nan 0.000 0.442 78 I N 1.680 122.349 120.570 0.165 0.000 2.498 78 I HA 0.497 4.666 4.170 -0.001 0.000 0.290 78 I C -0.717 175.505 176.117 0.176 0.000 1.032 78 I CA -1.033 60.379 61.300 0.187 0.000 1.073 78 I CB 2.117 40.228 38.000 0.185 0.000 1.251 78 I HN 0.109 nan 8.210 nan 0.000 0.426 79 V N 4.439 124.425 119.914 0.120 0.000 2.448 79 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 79 V C 0.248 176.359 176.094 0.028 0.000 1.025 79 V CA -0.431 61.913 62.300 0.073 0.000 0.859 79 V CB 1.763 33.618 31.823 0.054 0.000 0.988 79 V HN 0.912 nan 8.190 nan 0.000 0.431 80 T N 0.506 115.060 114.554 0.000 0.000 2.841 80 T HA 0.473 4.822 4.350 -0.001 0.000 0.276 80 T C 0.285 175.001 174.700 0.027 0.000 1.003 80 T CA -0.548 61.537 62.100 -0.026 0.000 0.995 80 T CB 1.201 70.027 68.868 -0.071 0.000 1.260 80 T HN 0.561 nan 8.240 nan 0.000 0.581 81 N N 0.105 118.837 118.700 0.053 0.000 2.735 81 N HA -0.122 4.617 4.740 -0.001 0.000 0.248 81 N C -0.559 174.978 175.510 0.046 0.000 1.083 81 N CA 0.357 53.442 53.050 0.058 0.000 0.703 81 N CB -1.873 36.643 38.487 0.048 0.000 1.005 81 N HN 0.689 nan 8.380 nan 0.000 0.550 82 L N 0.238 121.491 121.223 0.051 0.000 2.455 82 L HA 0.300 4.639 4.340 -0.001 0.000 0.272 82 L C 1.392 178.286 176.870 0.041 0.000 1.174 82 L CA -0.096 54.767 54.840 0.038 0.000 0.869 82 L CB 0.391 42.474 42.059 0.040 0.000 1.130 82 L HN 0.236 nan 8.230 nan 0.000 0.474 83 A N 3.041 125.876 122.820 0.025 0.000 2.346 83 A HA 0.493 4.812 4.320 -0.001 0.000 0.252 83 A C 1.245 178.843 177.584 0.023 0.000 1.089 83 A CA 0.300 52.352 52.037 0.023 0.000 0.797 83 A CB 0.615 19.622 19.000 0.012 0.000 1.047 83 A HN 0.927 nan 8.150 nan 0.000 0.494 84 A N 0.429 123.263 122.820 0.023 0.000 2.024 84 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 84 A C 1.337 178.923 177.584 0.003 0.000 1.164 84 A CA 2.030 54.077 52.037 0.016 0.000 0.643 84 A CB -0.549 18.459 19.000 0.013 0.000 0.806 84 A HN 0.880 nan 8.150 nan 0.000 0.451 85 D N -0.335 120.066 120.400 0.002 0.000 2.328 85 D HA 0.009 4.648 4.640 -0.001 0.000 0.221 85 D C 0.109 176.405 176.300 -0.006 0.000 1.072 85 D CA 0.131 54.129 54.000 -0.003 0.000 0.850 85 D CB -0.394 40.404 40.800 -0.003 0.000 0.922 85 D HN 0.509 nan 8.370 nan 0.000 0.516 86 E N 1.271 121.467 120.200 -0.005 0.000 2.282 86 E HA 0.139 4.488 4.350 -0.001 0.000 0.247 86 E C 0.057 176.651 176.600 -0.010 0.000 1.113 86 E CA -0.282 56.111 56.400 -0.010 0.000 1.095 86 E CB 0.447 30.140 29.700 -0.011 0.000 1.328 86 E HN 0.308 nan 8.360 nan 0.000 0.463 87 T N -2.560 111.987 114.554 -0.012 0.000 2.788 87 T HA 0.173 4.522 4.350 -0.001 0.000 0.287 87 T C 1.558 176.250 174.700 -0.014 0.000 1.007 87 T CA -0.265 61.823 62.100 -0.020 0.000 1.005 87 T CB 1.475 70.331 68.868 -0.020 0.000 1.012 87 T HN 0.270 nan 8.240 nan 0.000 0.530 88 G N 0.766 109.549 108.800 -0.028 0.000 2.469 88 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 88 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 88 G C 1.534 176.459 174.900 0.042 0.000 1.150 88 G CA 1.365 46.458 45.100 -0.011 0.000 0.763 88 G HN 0.926 nan 8.290 nan 0.000 0.561 89 M N -0.188 119.438 119.600 0.043 0.000 2.229 89 M HA 0.103 4.582 4.480 -0.001 0.000 0.264 89 M C 2.256 178.602 176.300 0.075 0.000 1.063 89 M CA 1.219 56.570 55.300 0.085 0.000 1.114 89 M CB -0.504 32.143 32.600 0.080 0.000 1.387 89 M HN -0.011 nan 8.290 nan 0.000 0.420 90 V N 1.503 121.438 119.914 0.035 0.000 2.270 90 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 90 V C 2.728 178.810 176.094 -0.020 0.000 1.043 90 V CA 1.479 63.784 62.300 0.008 0.000 1.014 90 V CB -0.630 31.188 31.823 -0.007 0.000 0.645 90 V HN 0.467 nan 8.190 nan 0.000 0.447 91 I N 0.711 121.275 120.570 -0.010 0.000 2.179 91 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 91 I C 2.431 178.569 176.117 0.034 0.000 1.088 91 I CA 1.666 62.947 61.300 -0.031 0.000 1.357 91 I CB -1.615 36.404 38.000 0.032 0.000 1.051 91 I HN 0.398 nan 8.210 nan 0.000 0.409 92 N N 1.118 119.907 118.700 0.149 0.000 2.104 92 N HA -0.254 4.485 4.740 -0.001 0.000 0.190 92 N C 1.888 177.439 175.510 0.068 0.000 1.024 92 N CA 1.503 54.708 53.050 0.258 0.000 0.853 92 N CB -0.228 38.416 38.487 0.262 0.000 1.008 92 N HN 0.462 nan 8.380 nan 0.000 0.424 93 Q N 0.170 119.923 119.800 -0.078 0.000 2.167 93 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 93 Q C 1.737 177.538 176.000 -0.331 0.000 0.970 93 Q CA 1.073 56.660 55.803 -0.359 0.000 0.855 93 Q CB 0.016 28.707 28.738 -0.078 0.000 0.911 93 Q HN 0.504 nan 8.270 nan 0.000 0.438 94 Q N -0.775 118.863 119.800 -0.271 0.000 2.291 94 Q HA -0.180 4.159 4.340 -0.001 0.000 0.206 94 Q C 1.116 176.806 176.000 -0.516 0.000 0.976 94 Q CA 1.120 56.706 55.803 -0.361 0.000 0.875 94 Q CB -0.012 28.495 28.738 -0.385 0.000 0.927 94 Q HN 0.511 nan 8.270 nan 0.000 0.450 95 Y N -1.694 118.335 120.300 -0.452 0.000 2.639 95 Y HA -0.164 4.385 4.550 -0.002 0.000 0.297 95 Y C 0.518 175.741 175.900 -1.128 0.000 1.151 95 Y CA 0.765 58.396 58.100 -0.782 0.000 1.335 95 Y CB 0.154 38.120 38.460 -0.822 0.000 0.994 95 Y HN 0.185 nan 8.280 nan 0.000 0.548 96 Y N -3.274 116.817 120.300 -0.348 0.000 2.641 96 Y HA 0.264 4.814 4.550 -0.000 0.000 0.248 96 Y C 1.373 177.186 175.900 -0.145 0.000 1.170 96 Y CA -0.188 57.761 58.100 -0.252 0.000 1.201 96 Y CB 0.594 38.828 38.460 -0.375 0.000 1.232 96 Y HN -0.084 nan 8.280 nan 0.000 0.537 97 S N -1.500 114.133 115.700 -0.113 0.000 2.917 97 S HA 0.030 4.499 4.470 -0.001 0.000 0.269 97 S C 0.225 174.758 174.600 -0.112 0.000 1.072 97 S CA -0.385 57.774 58.200 -0.068 0.000 0.967 97 S CB 0.802 63.971 63.200 -0.052 0.000 0.906 97 S HN 0.268 nan 8.310 nan 0.000 0.463 98 Q N 2.438 122.127 119.800 -0.184 0.000 2.278 98 Q HA 0.346 4.685 4.340 -0.001 0.000 0.257 98 Q C 0.798 176.680 176.000 -0.197 0.000 0.928 98 Q CA -0.246 55.447 55.803 -0.182 0.000 0.932 98 Q CB 1.044 29.651 28.738 -0.219 0.000 1.221 98 Q HN 0.203 nan 8.270 nan 0.000 0.434 99 K N 3.292 123.605 120.400 -0.146 0.000 2.034 99 K HA -0.278 4.041 4.320 -0.001 0.000 0.214 99 K C 1.393 177.897 176.600 -0.160 0.000 1.051 99 K CA 2.328 58.534 56.287 -0.136 0.000 0.931 99 K CB 0.011 32.453 32.500 -0.097 0.000 0.715 99 K HN 0.783 nan 8.250 nan 0.000 0.446 100 N N 0.776 119.383 118.700 -0.155 0.000 2.223 100 N HA -0.193 4.546 4.740 -0.001 0.000 0.185 100 N C 1.510 176.900 175.510 -0.201 0.000 1.016 100 N CA 1.356 54.315 53.050 -0.152 0.000 0.863 100 N CB -0.495 37.921 38.487 -0.119 0.000 0.983 100 N HN 0.240 nan 8.380 nan 0.000 0.429 101 R N 0.591 120.920 120.500 -0.285 0.000 2.073 101 R HA 0.041 4.380 4.340 -0.001 0.000 0.229 101 R C 2.003 178.115 176.300 -0.314 0.000 1.120 101 R CA 1.101 56.963 56.100 -0.396 0.000 0.967 101 R CB -0.314 29.493 30.300 -0.822 0.000 0.862 101 R HN 0.508 nan 8.270 nan 0.000 0.436 102 E N 1.042 121.033 120.200 -0.348 0.000 2.058 102 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 102 E C 1.927 178.298 176.600 -0.382 0.000 0.997 102 E CA 1.292 57.457 56.400 -0.391 0.000 0.801 102 E CB -0.019 29.507 29.700 -0.289 0.000 0.746 102 E HN 0.436 nan 8.360 nan 0.000 0.450 103 E N 0.501 120.538 120.200 -0.272 0.000 2.110 103 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 103 E C 2.077 178.527 176.600 -0.250 0.000 0.988 103 E CA 0.819 57.082 56.400 -0.228 0.000 0.804 103 E CB -0.115 29.493 29.700 -0.154 0.000 0.745 103 E HN 0.240 nan 8.360 nan 0.000 0.458 104 A N 1.746 124.416 122.820 -0.249 0.000 1.883 104 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 104 A C 2.125 179.490 177.584 -0.364 0.000 1.186 104 A CA 1.792 53.683 52.037 -0.244 0.000 0.624 104 A CB -0.553 18.350 19.000 -0.163 0.000 0.822 104 A HN 0.140 nan 8.150 nan 0.000 0.444 105 R N 0.039 120.124 120.500 -0.690 0.000 2.083 105 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 105 R C 1.884 177.652 176.300 -0.887 0.000 1.137 105 R CA 1.957 57.222 56.100 -1.391 0.000 0.951 105 R CB -0.387 28.716 30.300 -1.996 0.000 0.851 105 R HN 0.655 nan 8.270 nan 0.000 0.434 106 E N -0.149 119.648 120.200 -0.673 0.000 2.265 106 E HA -0.152 4.198 4.350 -0.001 0.000 0.196 106 E C 2.026 178.520 176.600 -0.176 0.000 0.996 106 E CA 0.654 56.782 56.400 -0.453 0.000 0.832 106 E CB 0.023 29.522 29.700 -0.334 0.000 0.756 106 E HN 0.370 nan 8.360 nan 0.000 0.491 107 R N 0.524 120.925 120.500 -0.165 0.000 2.237 107 R HA -0.064 4.275 4.340 -0.001 0.000 0.219 107 R C 0.274 176.578 176.300 0.007 0.000 1.080 107 R CA 0.430 56.494 56.100 -0.059 0.000 0.995 107 R CB -0.052 30.214 30.300 -0.057 0.000 0.875 107 R HN 0.188 nan 8.270 nan 0.000 0.462 108 Q N 0.456 120.274 119.800 0.030 0.000 2.452 108 Q HA -0.171 4.168 4.340 -0.001 0.000 0.318 108 Q C -1.058 175.003 176.000 0.102 0.000 1.386 108 Q CA 0.202 56.077 55.803 0.120 0.000 0.872 108 Q CB -1.567 27.235 28.738 0.108 0.000 1.151 108 Q HN 0.370 nan 8.270 nan 0.000 0.417 109 L N 0.307 121.607 121.223 0.128 0.000 2.380 109 L HA 0.100 4.439 4.340 -0.001 0.000 0.273 109 L C 1.610 178.562 176.870 0.137 0.000 1.138 109 L CA 0.525 55.445 54.840 0.132 0.000 0.832 109 L CB 0.882 43.037 42.059 0.161 0.000 1.124 109 L HN 0.365 nan 8.230 nan 0.000 0.454 110 S N 1.083 116.858 115.700 0.126 0.000 2.558 110 S HA 0.044 4.513 4.470 -0.001 0.000 0.217 110 S C 0.220 175.038 174.600 0.363 0.000 0.975 110 S CA -0.043 58.261 58.200 0.173 0.000 0.912 110 S CB -0.481 62.786 63.200 0.112 0.000 0.776 110 S HN 0.879 nan 8.310 nan 0.000 0.526 111 N N -1.069 117.798 118.700 0.279 0.000 2.555 111 N HA 0.531 5.270 4.740 -0.001 0.000 0.265 111 N C -1.701 173.973 175.510 0.273 0.000 1.135 111 N CA -0.944 52.256 53.050 0.251 0.000 0.925 111 N CB 0.874 39.459 38.487 0.164 0.000 1.662 111 N HN 0.153 nan 8.380 nan 0.000 0.489 112 Y N 0.097 120.446 120.300 0.081 0.000 2.519 112 Y HA 0.456 5.006 4.550 -0.001 0.000 0.336 112 Y C -1.811 174.105 175.900 0.027 0.000 1.089 112 Y CA -0.585 57.547 58.100 0.053 0.000 1.025 112 Y CB 1.754 40.249 38.460 0.058 0.000 1.318 112 Y HN 0.826 nan 8.280 nan 0.000 0.452 113 E N 4.323 124.045 120.200 -0.796 0.000 2.383 113 E HA 0.752 5.101 4.350 -0.001 0.000 0.275 113 E C -2.216 173.906 176.600 -0.797 0.000 0.918 113 E CA -1.160 54.875 56.400 -0.608 0.000 0.764 113 E CB 2.964 32.490 29.700 -0.290 0.000 1.252 113 E HN 0.513 nan 8.360 nan 0.000 0.449 114 V N 0.968 120.642 119.914 -0.400 0.000 3.178 114 V HA 0.463 4.582 4.120 -0.001 0.000 0.302 114 V C -1.726 174.357 176.094 -0.019 0.000 1.262 114 V CA -0.766 61.416 62.300 -0.197 0.000 1.030 114 V CB 2.411 34.192 31.823 -0.071 0.000 1.074 114 V HN 0.730 nan 8.190 nan 0.000 0.438 115 K N 3.289 123.690 120.400 0.002 0.000 2.164 115 K HA 0.499 4.818 4.320 -0.001 0.000 0.258 115 K C -0.484 176.183 176.600 0.112 0.000 0.951 115 K CA -0.717 55.594 56.287 0.039 0.000 0.844 115 K CB 1.394 33.878 32.500 -0.026 0.000 1.099 115 K HN 0.853 nan 8.250 nan 0.000 0.435 116 N N 0.702 119.522 118.700 0.200 0.000 2.366 116 N HA 0.083 4.822 4.740 -0.001 0.000 0.277 116 N C 0.646 176.215 175.510 0.099 0.000 1.275 116 N CA -0.170 52.986 53.050 0.176 0.000 0.964 116 N CB 0.150 38.804 38.487 0.278 0.000 1.167 116 N HN 0.505 nan 8.380 nan 0.000 0.568 117 A N -0.633 122.239 122.820 0.086 0.000 2.067 117 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 117 A C 1.632 179.245 177.584 0.049 0.000 1.158 117 A CA 1.079 53.150 52.037 0.057 0.000 0.661 117 A CB -0.591 18.440 19.000 0.051 0.000 0.801 117 A HN 0.728 nan 8.150 nan 0.000 0.452 118 K N -1.555 118.884 120.400 0.065 0.000 2.444 118 K HA 0.237 4.556 4.320 -0.001 0.000 0.193 118 K C 1.029 177.643 176.600 0.024 0.000 1.024 118 K CA 0.468 56.784 56.287 0.049 0.000 1.077 118 K CB 0.077 32.617 32.500 0.068 0.000 0.833 118 K HN 0.607 nan 8.250 nan 0.000 0.517 119 G N 2.161 110.972 108.800 0.017 0.000 2.157 119 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.239 119 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.239 119 G C -0.066 174.790 174.900 -0.074 0.000 0.982 119 G CA -0.159 44.929 45.100 -0.021 0.000 0.650 119 G HN 0.318 nan 8.290 nan 0.000 0.527 120 R N 0.440 120.884 120.500 -0.094 0.000 2.389 120 R HA 0.413 4.752 4.340 -0.001 0.000 0.295 120 R C 0.150 176.153 176.300 -0.494 0.000 1.075 120 R CA -0.334 55.589 56.100 -0.295 0.000 1.005 120 R CB 0.184 30.282 30.300 -0.337 0.000 0.987 120 R HN 0.237 nan 8.270 nan 0.000 0.452 121 N N 2.522 120.888 118.700 -0.555 0.000 2.524 121 N HA 0.254 4.993 4.740 -0.001 0.000 0.283 121 N C -1.674 173.297 175.510 -0.899 0.000 1.142 121 N CA -0.020 52.721 53.050 -0.514 0.000 0.984 121 N CB 0.587 38.889 38.487 -0.309 0.000 1.155 121 N HN 0.302 nan 8.380 nan 0.000 0.467 122 F N 0.389 120.134 119.950 -0.341 0.000 2.547 122 F HA 0.405 4.932 4.527 -0.001 0.000 0.316 122 F C 0.150 175.762 175.800 -0.314 0.000 1.121 122 F CA -0.787 56.947 58.000 -0.443 0.000 0.911 122 F CB 1.922 40.517 39.000 -0.674 0.000 1.179 122 F HN 0.347 nan 8.300 nan 0.000 0.443 123 E N 3.176 123.321 120.200 -0.090 0.000 2.314 123 E HA 0.662 5.011 4.350 -0.001 0.000 0.272 123 E C -1.676 174.925 176.600 0.002 0.000 0.884 123 E CA -0.634 55.726 56.400 -0.066 0.000 0.753 123 E CB 2.204 31.849 29.700 -0.091 0.000 1.213 123 E HN 0.625 nan 8.360 nan 0.000 0.432 124 I N 3.428 124.029 120.570 0.052 0.000 2.404 124 I HA 0.378 4.547 4.170 -0.001 0.000 0.293 124 I C -0.930 175.247 176.117 0.099 0.000 0.992 124 I CA -0.961 60.394 61.300 0.091 0.000 1.149 124 I CB 1.908 39.962 38.000 0.091 0.000 1.315 124 I HN 0.241 nan 8.210 nan 0.000 0.446 125 V N 6.433 126.390 119.914 0.073 0.000 2.482 125 V HA 0.275 4.395 4.120 -0.001 0.000 0.295 125 V C -0.937 175.218 176.094 0.102 0.000 1.026 125 V CA -0.753 61.611 62.300 0.106 0.000 0.856 125 V CB 1.356 33.213 31.823 0.057 0.000 1.001 125 V HN 0.403 nan 8.190 nan 0.000 0.424 126 Y N 3.173 123.558 120.300 0.141 0.000 2.531 126 Y HA 0.194 4.743 4.550 -0.002 0.000 0.347 126 Y C 1.928 177.899 175.900 0.119 0.000 1.024 126 Y CA 0.402 58.591 58.100 0.148 0.000 1.306 126 Y CB 1.303 39.851 38.460 0.147 0.000 1.149 126 Y HN 0.826 nan 8.280 nan 0.000 0.527 127 T N -1.406 113.284 114.554 0.227 0.000 3.067 127 T HA 0.091 4.440 4.350 -0.001 0.000 0.257 127 T C 0.259 175.056 174.700 0.162 0.000 1.105 127 T CA 0.279 62.473 62.100 0.155 0.000 1.104 127 T CB 0.025 68.954 68.868 0.103 0.000 0.925 127 T HN 0.571 nan 8.240 nan 0.000 0.498 128 E N 0.544 120.893 120.200 0.249 0.000 2.267 128 E HA 0.604 4.953 4.350 -0.001 0.000 0.248 128 E C -0.346 176.430 176.600 0.292 0.000 0.899 128 E CA -0.520 56.020 56.400 0.234 0.000 0.764 128 E CB 1.721 31.572 29.700 0.252 0.000 1.227 128 E HN 0.320 nan 8.360 nan 0.000 0.421 129 A N 3.121 126.059 122.820 0.197 0.000 2.470 129 A HA 0.148 4.467 4.320 -0.001 0.000 0.251 129 A C 0.293 177.910 177.584 0.054 0.000 1.245 129 A CA 0.042 52.155 52.037 0.127 0.000 0.932 129 A CB 0.507 19.580 19.000 0.122 0.000 1.037 129 A HN 0.345 nan 8.150 nan 0.000 0.522 130 E N -1.079 119.178 120.200 0.095 0.000 2.393 130 E HA 0.547 4.897 4.350 -0.001 0.000 0.273 130 E C 0.312 176.982 176.600 0.117 0.000 0.918 130 E CA 0.173 56.627 56.400 0.090 0.000 0.773 130 E CB 1.535 31.277 29.700 0.071 0.000 1.275 130 E HN 0.830 nan 8.360 nan 0.000 0.451 131 G N 1.772 110.653 108.800 0.136 0.000 2.632 131 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.224 131 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.224 131 G C 0.154 175.142 174.900 0.148 0.000 1.341 131 G CA 0.200 45.372 45.100 0.120 0.000 0.880 131 G HN 0.518 nan 8.290 nan 0.000 0.566 132 N N 0.323 118.997 118.700 -0.044 0.000 2.299 132 N HA 0.282 5.021 4.740 -0.001 0.000 0.187 132 N C 0.100 175.566 175.510 -0.073 0.000 1.099 132 N CA 0.843 53.719 53.050 -0.291 0.000 0.867 132 N CB 0.537 38.709 38.487 -0.524 0.000 0.974 132 N HN 0.576 nan 8.380 nan 0.000 0.477 133 D N 0.625 121.045 120.400 0.033 0.000 2.458 133 D HA 0.258 4.898 4.640 -0.001 0.000 0.258 133 D C -1.122 175.275 176.300 0.162 0.000 1.134 133 D CA -0.336 53.706 54.000 0.070 0.000 0.915 133 D CB 0.253 41.116 40.800 0.106 0.000 1.028 133 D HN -0.028 nan 8.370 nan 0.000 0.508 134 L N 3.189 124.469 121.223 0.095 0.000 2.325 134 L HA 0.528 4.868 4.340 -0.001 0.000 0.279 134 L C 0.151 177.031 176.870 0.018 0.000 1.054 134 L CA -0.786 54.180 54.840 0.210 0.000 0.804 134 L CB 1.555 43.786 42.059 0.288 0.000 1.200 134 L HN 0.337 nan 8.230 nan 0.000 0.436 135 H N 1.858 121.062 119.070 0.223 0.000 2.667 135 H HA 0.702 5.258 4.556 -0.001 0.000 0.353 135 H C -0.969 174.387 175.328 0.046 0.000 1.072 135 H CA -0.730 55.381 56.048 0.104 0.000 1.214 135 H CB 2.250 32.064 29.762 0.087 0.000 1.600 135 H HN 0.704 nan 8.280 nan 0.000 0.527 136 A N 3.263 126.057 122.820 -0.044 0.000 2.414 136 A HA 0.406 4.725 4.320 -0.001 0.000 0.306 136 A C -0.631 176.948 177.584 -0.008 0.000 1.054 136 A CA -1.001 50.920 52.037 -0.193 0.000 0.724 136 A CB 1.301 19.913 19.000 -0.645 0.000 1.267 136 A HN 0.650 nan 8.150 nan 0.000 0.418 137 N N 0.821 119.557 118.700 0.059 0.000 2.479 137 N HA 0.459 5.198 4.740 -0.001 0.000 0.285 137 N C -1.181 174.424 175.510 0.157 0.000 1.075 137 N CA -0.320 52.830 53.050 0.166 0.000 0.967 137 N CB 1.784 40.332 38.487 0.103 0.000 1.137 137 N HN 0.543 nan 8.380 nan 0.000 0.472 138 L N 3.501 124.852 121.223 0.214 0.000 2.276 138 L HA 0.553 4.892 4.340 -0.001 0.000 0.286 138 L C -0.987 175.958 176.870 0.126 0.000 1.024 138 L CA -0.299 54.641 54.840 0.167 0.000 0.826 138 L CB 0.286 42.460 42.059 0.192 0.000 1.211 138 L HN 0.440 nan 8.230 nan 0.000 0.422 139 I N 6.538 127.130 120.570 0.038 0.000 2.355 139 I HA 0.381 4.550 4.170 -0.001 0.000 0.288 139 I C -0.392 175.644 176.117 -0.135 0.000 0.999 139 I CA -0.366 60.929 61.300 -0.008 0.000 1.163 139 I CB 1.284 39.245 38.000 -0.065 0.000 1.316 139 I HN 0.478 nan 8.210 nan 0.000 0.454 140 I N 5.474 125.945 120.570 -0.165 0.000 2.331 140 I HA 0.429 4.598 4.170 -0.001 0.000 0.292 140 I C 0.944 176.876 176.117 -0.309 0.000 0.998 140 I CA -0.239 60.850 61.300 -0.351 0.000 1.267 140 I CB 1.394 39.183 38.000 -0.351 0.000 1.386 140 I HN 0.622 nan 8.210 nan 0.000 0.476 141 G N 0.000 108.516 108.800 -0.474 0.000 5.446 141 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 141 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 141 G CA 0.000 44.905 45.100 -0.326 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925