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 1nzr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNMVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.069 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 E N -2.409 117.782 120.200 -0.014 0.000 3.979 2 E HA -0.372 nan 4.350 nan 0.000 0.208 2 E C -0.585 176.045 176.600 0.050 0.000 1.230 2 E CA 2.343 58.758 56.400 0.025 0.000 2.178 2 E CB -0.660 29.038 29.700 -0.003 0.000 1.846 2 E HN 0.399 8.761 8.360 0.003 0.000 0.311 3 c N 0.582 119.131 118.600 -0.085 0.000 2.336 3 c HA 0.342 nan 4.570 nan 0.000 0.332 3 c C -1.770 171.824 174.090 -0.825 0.000 1.375 3 c CA -2.229 53.966 56.329 -0.223 0.000 1.785 3 c CB -1.592 40.852 42.510 -0.110 0.000 2.407 3 c HN -0.115 8.031 8.230 -0.108 0.019 0.562 4 S N -1.882 113.311 115.700 -0.844 0.000 2.543 4 S HA 0.463 nan 4.470 nan 0.000 0.274 4 S C -1.785 172.498 174.600 -0.528 0.000 1.149 4 S CA -0.539 57.122 58.200 -0.898 0.000 0.866 4 S CB 2.264 65.175 63.200 -0.482 0.000 1.111 4 S HN -0.917 7.034 8.310 -0.484 0.068 0.457 5 V N 1.567 121.240 119.914 -0.403 0.000 2.709 5 V HA 0.324 nan 4.120 nan 0.000 0.308 5 V C -2.179 173.821 176.094 -0.157 0.000 1.062 5 V CA -1.499 60.708 62.300 -0.155 0.000 0.901 5 V CB 4.289 36.123 31.823 0.019 0.000 1.003 5 V HN 0.558 8.459 8.190 -0.481 0.000 0.425 6 D N 8.300 128.630 120.400 -0.118 0.000 2.192 6 D HA 0.895 nan 4.640 nan 0.000 0.246 6 D C -1.630 174.609 176.300 -0.102 0.000 1.042 6 D CA -0.317 53.623 54.000 -0.100 0.000 0.847 6 D CB 1.949 42.707 40.800 -0.070 0.000 1.186 6 D HN 0.001 8.313 8.370 -0.096 0.000 0.461 7 I N 2.883 123.386 120.570 -0.112 0.000 2.802 7 I HA 0.606 nan 4.170 nan 0.000 0.298 7 I C -2.825 173.261 176.117 -0.053 0.000 1.176 7 I CA -1.915 59.300 61.300 -0.142 0.000 1.025 7 I CB 3.282 41.087 38.000 -0.324 0.000 1.243 7 I HN 0.649 8.803 8.210 -0.094 0.000 0.424 8 Q N 4.168 123.980 119.800 0.021 0.000 2.379 8 Q HA 0.730 nan 4.340 nan 0.000 0.278 8 Q C -2.066 174.050 176.000 0.193 0.000 1.068 8 Q CA -2.201 53.664 55.803 0.104 0.000 0.816 8 Q CB 4.303 33.091 28.738 0.083 0.000 1.387 8 Q HN 0.919 9.543 8.270 0.021 -0.342 0.413 9 G N -0.320 108.547 108.800 0.111 0.000 2.461 9 G HA2 0.735 nan 3.960 nan 0.000 0.323 9 G HA3 0.735 nan 3.960 nan 0.000 0.323 9 G C -2.335 172.425 174.900 -0.233 0.000 1.229 9 G CA -1.467 43.483 45.100 -0.251 0.000 0.941 9 G HN -0.009 8.352 8.290 0.118 0.000 0.477 10 N N 1.264 119.865 118.700 -0.166 0.000 2.741 10 N HA 0.175 nan 4.740 nan 0.000 0.310 10 N C 0.247 175.809 175.510 0.086 0.000 1.295 10 N CA -2.262 50.808 53.050 0.032 0.000 0.893 10 N CB 1.944 40.449 38.487 0.030 0.000 1.247 10 N HN 0.322 8.548 8.380 -0.257 0.000 0.596 11 D N -2.819 117.663 120.400 0.137 0.000 2.378 11 D HA -0.090 nan 4.640 nan 0.000 0.227 11 D C 0.231 176.533 176.300 0.003 0.000 1.012 11 D CA 2.268 56.329 54.000 0.101 0.000 0.905 11 D CB -0.597 40.256 40.800 0.089 0.000 0.895 11 D HN 0.331 8.781 8.370 0.134 0.000 0.532 12 Q N -1.737 118.046 119.800 -0.027 0.000 2.225 12 Q HA 0.079 nan 4.340 nan 0.000 0.259 12 Q C -0.586 175.340 176.000 -0.123 0.000 0.872 12 Q CA -1.026 54.741 55.803 -0.059 0.000 1.042 12 Q CB 0.031 28.747 28.738 -0.036 0.000 1.142 12 Q HN -0.432 8.049 8.270 -0.018 -0.222 0.463 13 M N -2.025 117.461 119.600 -0.190 0.000 2.360 13 M HA -0.575 nan 4.480 nan 0.000 0.202 13 M C -1.964 174.131 176.300 -0.342 0.000 0.390 13 M CA 1.541 56.628 55.300 -0.354 0.000 0.470 13 M CB -1.208 31.176 32.600 -0.360 0.000 1.637 13 M HN -0.364 7.755 8.290 -0.137 0.089 0.885 14 Q N -3.443 116.165 119.800 -0.319 0.000 2.421 14 Q HA 0.305 nan 4.340 nan 0.000 0.280 14 Q C -1.835 174.009 176.000 -0.260 0.000 1.085 14 Q CA -1.862 53.783 55.803 -0.263 0.000 0.807 14 Q CB 4.426 33.101 28.738 -0.104 0.000 1.405 14 Q HN -0.726 7.555 8.270 -0.269 -0.173 0.419 15 F N 0.649 120.537 119.950 -0.104 0.000 2.397 15 F HA 0.304 nan 4.527 nan 0.000 0.331 15 F C 0.772 176.569 175.800 -0.005 0.000 1.090 15 F CA -1.800 56.168 58.000 -0.053 0.000 1.065 15 F CB 0.831 39.877 39.000 0.077 0.000 1.184 15 F HN 0.032 8.327 8.300 -0.008 0.000 0.499 16 N N 0.151 118.984 118.700 0.222 0.000 2.609 16 N HA -0.238 nan 4.740 nan 0.000 0.190 16 N C -0.694 174.889 175.510 0.122 0.000 1.157 16 N CA 1.269 54.392 53.050 0.121 0.000 0.918 16 N CB 0.449 38.979 38.487 0.072 0.000 0.978 16 N HN 0.398 8.921 8.380 0.238 0.000 0.448 17 T N -2.755 111.909 114.554 0.184 0.000 2.885 17 T HA 0.200 nan 4.350 nan 0.000 0.322 17 T C -2.026 172.886 174.700 0.354 0.000 1.387 17 T CA 0.242 62.455 62.100 0.188 0.000 1.041 17 T CB 1.381 70.306 68.868 0.094 0.000 1.287 17 T HN -0.442 7.891 8.240 0.271 0.069 0.491 18 N N 2.538 121.419 118.700 0.301 0.000 2.377 18 N HA 0.161 nan 4.740 nan 0.000 0.259 18 N C -2.397 173.260 175.510 0.246 0.000 1.332 18 N CA 0.161 53.367 53.050 0.260 0.000 0.877 18 N CB 1.456 40.005 38.487 0.103 0.000 1.299 18 N HN 0.258 8.765 8.380 0.211 0.000 0.501 19 A N -0.547 122.489 122.820 0.360 0.000 2.500 19 A HA 0.499 nan 4.320 nan 0.000 0.291 19 A C -2.622 175.094 177.584 0.220 0.000 1.048 19 A CA 0.551 52.756 52.037 0.280 0.000 0.791 19 A CB 2.236 21.324 19.000 0.146 0.000 1.309 19 A HN -0.617 7.754 8.150 0.369 0.000 0.397 20 I N 2.727 123.420 120.570 0.206 0.000 2.569 20 I HA 0.204 nan 4.170 nan 0.000 0.296 20 I C -1.197 174.924 176.117 0.007 0.000 1.028 20 I CA -1.099 60.227 61.300 0.042 0.000 1.082 20 I CB 3.769 41.710 38.000 -0.099 0.000 1.264 20 I HN 0.777 9.049 8.210 0.271 0.101 0.429 21 T N 6.604 121.134 114.554 -0.039 0.000 2.812 21 T HA 0.382 nan 4.350 nan 0.000 0.282 21 T C -0.928 173.657 174.700 -0.191 0.000 0.990 21 T CA -0.637 61.421 62.100 -0.069 0.000 0.960 21 T CB 1.220 70.082 68.868 -0.009 0.000 0.948 21 T HN 0.188 8.421 8.240 -0.013 0.000 0.438 22 V N 8.159 127.902 119.914 -0.286 0.000 2.370 22 V HA 0.221 nan 4.120 nan 0.000 0.283 22 V C -1.123 174.877 176.094 -0.156 0.000 1.023 22 V CA -1.586 60.447 62.300 -0.445 0.000 0.857 22 V CB 1.809 33.251 31.823 -0.635 0.000 0.985 22 V HN 0.889 8.853 8.190 -0.194 0.110 0.443 23 D N 5.559 125.927 120.400 -0.054 0.000 2.425 23 D HA -0.048 nan 4.640 nan 0.000 0.247 23 D C 0.835 177.130 176.300 -0.009 0.000 1.147 23 D CA 0.074 54.071 54.000 -0.004 0.000 0.879 23 D CB 1.019 41.840 40.800 0.036 0.000 1.179 23 D HN 0.403 8.770 8.370 -0.004 0.000 0.456 24 K N 6.810 127.207 120.400 -0.005 0.000 2.362 24 K HA -0.211 nan 4.320 nan 0.000 0.200 24 K C 0.268 176.871 176.600 0.005 0.000 1.046 24 K CA 2.750 59.036 56.287 -0.001 0.000 0.952 24 K CB 0.051 32.555 32.500 0.005 0.000 0.753 24 K HN -0.063 8.112 8.250 -0.002 0.074 0.466 25 S N -3.492 112.213 115.700 0.009 0.000 2.603 25 S HA -0.018 nan 4.470 nan 0.000 0.220 25 S C 0.108 174.714 174.600 0.009 0.000 0.967 25 S CA -0.122 58.083 58.200 0.008 0.000 0.920 25 S CB -0.068 63.136 63.200 0.007 0.000 0.773 25 S HN -0.359 7.931 8.310 0.010 0.026 0.529 26 c N 3.489 122.101 118.600 0.020 0.000 2.632 26 c HA -0.047 nan 4.570 nan 0.000 0.415 26 c C 0.381 174.472 174.090 0.002 0.000 1.332 26 c CA 1.520 57.864 56.329 0.025 0.000 1.874 26 c CB 0.144 42.713 42.510 0.099 0.000 2.596 26 c HN -0.288 7.896 8.230 0.022 0.060 0.590 27 K N 2.460 122.852 120.400 -0.014 0.000 2.137 27 K HA -0.207 nan 4.320 nan 0.000 0.202 27 K C -0.830 175.751 176.600 -0.032 0.000 1.052 27 K CA 2.549 58.826 56.287 -0.016 0.000 0.961 27 K CB 0.580 33.068 32.500 -0.019 0.000 0.741 27 K HN 0.521 8.759 8.250 -0.020 0.000 0.452 28 Q N -3.945 115.818 119.800 -0.062 0.000 2.433 28 Q HA 0.513 nan 4.340 nan 0.000 0.279 28 Q C -1.175 174.722 176.000 -0.172 0.000 1.105 28 Q CA -1.507 54.220 55.803 -0.126 0.000 0.815 28 Q CB 4.231 32.893 28.738 -0.128 0.000 1.403 28 Q HN -0.746 7.489 8.270 -0.059 0.000 0.435 29 F N 1.903 121.473 119.950 -0.633 0.000 2.529 29 F HA 0.290 nan 4.527 nan 0.000 0.320 29 F C -2.076 173.342 175.800 -0.637 0.000 1.118 29 F CA -1.284 56.319 58.000 -0.662 0.000 0.915 29 F CB 4.179 42.658 39.000 -0.868 0.000 1.161 29 F HN 0.607 8.543 8.300 -0.606 0.000 0.445 30 T N 8.451 122.543 114.554 -0.770 0.000 2.771 30 T HA 0.492 nan 4.350 nan 0.000 0.281 30 T C -1.804 172.642 174.700 -0.423 0.000 0.982 30 T CA -0.428 61.398 62.100 -0.458 0.000 0.978 30 T CB 0.827 69.481 68.868 -0.356 0.000 0.930 30 T HN 0.144 7.720 8.240 -1.106 0.000 0.447 31 V N 7.003 126.827 119.914 -0.151 0.000 2.347 31 V HA 0.359 nan 4.120 nan 0.000 0.280 31 V C -1.100 174.936 176.094 -0.096 0.000 1.021 31 V CA -1.096 61.149 62.300 -0.092 0.000 0.847 31 V CB 0.476 32.316 31.823 0.027 0.000 0.990 31 V HN 0.782 8.933 8.190 -0.065 0.000 0.444 32 N N 7.587 126.217 118.700 -0.116 0.000 2.425 32 N HA 0.612 nan 4.740 nan 0.000 0.268 32 N C -2.400 173.076 175.510 -0.057 0.000 0.991 32 N CA -0.351 52.653 53.050 -0.077 0.000 0.931 32 N CB 2.528 40.968 38.487 -0.079 0.000 1.130 32 N HN 0.447 8.741 8.380 -0.142 0.000 0.493 33 L N 4.864 126.078 121.223 -0.014 0.000 2.307 33 L HA 0.712 nan 4.340 nan 0.000 0.284 33 L C -2.393 174.517 176.870 0.068 0.000 1.023 33 L CA -1.557 53.297 54.840 0.024 0.000 0.810 33 L CB 3.086 45.186 42.059 0.068 0.000 1.231 33 L HN 0.739 8.862 8.230 -0.002 0.105 0.423 34 S N 5.548 121.303 115.700 0.092 0.000 2.599 34 S HA 0.713 nan 4.470 nan 0.000 0.287 34 S C -2.011 172.717 174.600 0.213 0.000 1.105 34 S CA -1.317 56.958 58.200 0.125 0.000 0.899 34 S CB 2.954 66.202 63.200 0.080 0.000 1.100 34 S HN 0.658 9.017 8.310 0.081 0.000 0.482 35 H N 1.841 120.981 119.070 0.117 0.000 2.716 35 H HA 0.545 nan 4.556 nan 0.000 0.260 35 H C -2.337 173.050 175.328 0.098 0.000 1.280 35 H CA -3.323 52.820 56.048 0.158 0.000 1.506 35 H CB 0.999 30.876 29.762 0.192 0.000 1.514 35 H HN 0.041 8.462 8.280 0.234 0.000 0.502 36 P HA -0.146 nan 4.420 nan 0.000 0.269 36 P C -0.106 177.323 177.300 0.215 0.000 1.211 36 P CA 0.314 63.522 63.100 0.179 0.000 0.781 36 P CB 0.713 32.488 31.700 0.124 0.000 0.877 37 G N 0.353 109.208 108.800 0.091 0.000 2.342 37 G HA2 -0.230 nan 3.960 nan 0.000 0.220 37 G HA3 -0.230 nan 3.960 nan 0.000 0.220 37 G C -1.505 173.380 174.900 -0.025 0.000 1.243 37 G CA -0.502 44.635 45.100 0.061 0.000 1.083 37 G HN -0.065 8.260 8.290 0.057 0.000 0.500 38 N N -1.104 117.567 118.700 -0.048 0.000 1.952 38 N HA 0.071 nan 4.740 nan 0.000 0.228 38 N C -0.506 174.955 175.510 -0.083 0.000 1.398 38 N CA -0.035 52.975 53.050 -0.066 0.000 0.817 38 N CB 2.418 40.888 38.487 -0.028 0.000 1.101 38 N HN 0.035 8.897 8.380 -0.023 -0.496 0.498 39 L N 2.952 124.125 121.223 -0.084 0.000 2.426 39 L HA 0.299 nan 4.340 nan 0.000 0.271 39 L C -1.124 175.670 176.870 -0.127 0.000 1.169 39 L CA -1.868 52.930 54.840 -0.070 0.000 0.836 39 L CB -0.510 41.531 42.059 -0.029 0.000 1.112 39 L HN -0.796 7.744 8.230 -0.066 -0.349 0.465 40 P HA 0.153 nan 4.420 nan 0.000 0.276 40 P C 0.014 177.296 177.300 -0.031 0.000 1.261 40 P CA -1.141 61.925 63.100 -0.057 0.000 0.800 40 P CB 1.011 32.705 31.700 -0.012 0.000 1.066 41 K N 0.809 121.215 120.400 0.011 0.000 2.059 41 K HA -0.538 nan 4.320 nan 0.000 0.212 41 K C 1.677 178.393 176.600 0.194 0.000 1.050 41 K CA 4.396 60.735 56.287 0.085 0.000 0.927 41 K CB -0.162 32.404 32.500 0.109 0.000 0.714 41 K HN 0.670 8.921 8.250 0.001 0.000 0.447 42 N N -6.821 111.995 118.700 0.193 0.000 2.571 42 N HA -0.148 nan 4.740 nan 0.000 0.189 42 N C 0.627 176.346 175.510 0.348 0.000 1.154 42 N CA 1.877 55.105 53.050 0.298 0.000 0.907 42 N CB -0.758 37.835 38.487 0.176 0.000 0.977 42 N HN -0.077 8.376 8.380 0.123 0.000 0.449 43 V N -3.080 116.934 119.914 0.167 0.000 3.219 43 V HA 0.155 nan 4.120 nan 0.000 0.240 43 V C -0.581 175.401 176.094 -0.187 0.000 1.222 43 V CA 1.612 63.977 62.300 0.108 0.000 1.181 43 V CB 1.504 33.356 31.823 0.050 0.000 0.941 43 V HN -0.235 7.812 8.190 0.072 0.187 0.471 44 M N -1.070 118.306 119.600 -0.372 0.000 3.731 44 M HA 0.279 nan 4.480 nan 0.000 0.442 44 M C -1.505 174.385 176.300 -0.683 0.000 1.776 44 M CA -1.696 53.278 55.300 -0.543 0.000 0.646 44 M CB 1.252 33.744 32.600 -0.180 0.000 1.439 44 M HN 0.217 8.384 8.290 -0.204 0.000 0.523 45 G N 0.259 108.567 108.800 -0.821 0.000 2.544 45 G HA2 0.016 nan 3.960 nan 0.000 0.242 45 G HA3 0.016 nan 3.960 nan 0.000 0.242 45 G C -0.881 173.841 174.900 -0.296 0.000 1.247 45 G CA -0.072 44.859 45.100 -0.282 0.000 0.840 45 G HN -0.416 7.209 8.290 -1.108 0.000 0.578 46 H N 0.746 119.908 119.070 0.153 0.000 2.771 46 H HA 0.344 nan 4.556 nan 0.000 0.361 46 H C -1.556 173.919 175.328 0.246 0.000 1.108 46 H CA -1.509 54.635 56.048 0.160 0.000 1.201 46 H CB 3.892 33.678 29.762 0.040 0.000 1.681 46 H HN 0.077 8.469 8.280 0.187 0.000 0.534 47 N N 1.103 120.054 118.700 0.417 0.000 2.405 47 N HA 0.587 nan 4.740 nan 0.000 0.285 47 N C -1.474 174.255 175.510 0.365 0.000 1.262 47 N CA -1.425 51.823 53.050 0.331 0.000 0.773 47 N CB 2.510 41.161 38.487 0.272 0.000 1.490 47 N HN -0.066 8.585 8.380 0.451 0.000 0.486 48 M N 1.796 121.534 119.600 0.229 0.000 2.044 48 M HA 0.260 nan 4.480 nan 0.000 0.333 48 M C -1.876 174.445 176.300 0.034 0.000 1.004 48 M CA -2.021 53.360 55.300 0.134 0.000 0.954 48 M CB 0.290 32.887 32.600 -0.005 0.000 1.468 48 M HN 0.491 8.894 8.290 0.188 0.000 0.414 49 V N 7.961 127.790 119.914 -0.141 0.000 2.483 49 V HA 0.662 nan 4.120 nan 0.000 0.295 49 V C -2.019 173.749 176.094 -0.543 0.000 1.035 49 V CA -1.085 61.004 62.300 -0.352 0.000 0.896 49 V CB 1.982 33.468 31.823 -0.561 0.000 0.986 49 V HN 0.955 9.051 8.190 -0.157 0.000 0.447 50 L N 7.894 128.949 121.223 -0.280 0.000 2.333 50 L HA 0.833 nan 4.340 nan 0.000 0.280 50 L C -2.286 174.570 176.870 -0.023 0.000 1.004 50 L CA -1.195 53.546 54.840 -0.165 0.000 0.820 50 L CB 2.775 44.695 42.059 -0.231 0.000 1.247 50 L HN 0.482 8.610 8.230 -0.171 0.000 0.416 51 S N 4.616 120.424 115.700 0.179 0.000 2.727 51 S HA 0.557 nan 4.470 nan 0.000 0.278 51 S C -1.605 173.191 174.600 0.327 0.000 1.186 51 S CA -1.184 57.168 58.200 0.253 0.000 0.836 51 S CB 2.472 65.861 63.200 0.315 0.000 1.186 51 S HN 0.329 8.790 8.310 0.251 0.000 0.499 52 T N -5.794 108.892 114.554 0.219 0.000 2.868 52 T HA 0.306 nan 4.350 nan 0.000 0.292 52 T C 0.913 175.638 174.700 0.041 0.000 1.028 52 T CA -1.315 60.808 62.100 0.039 0.000 1.059 52 T CB 1.218 70.034 68.868 -0.087 0.000 0.991 52 T HN 0.361 8.706 8.240 0.176 0.000 0.531 53 A N 1.808 124.609 122.820 -0.032 0.000 1.978 53 A HA -0.328 nan 4.320 nan 0.000 0.220 53 A C 1.098 178.653 177.584 -0.047 0.000 1.170 53 A CA 3.038 55.058 52.037 -0.027 0.000 0.636 53 A CB -0.586 18.383 19.000 -0.052 0.000 0.810 53 A HN 0.413 8.493 8.150 -0.116 0.000 0.448 54 A N -4.650 118.138 122.820 -0.053 0.000 2.015 54 A HA -0.128 nan 4.320 nan 0.000 0.219 54 A C 0.914 178.477 177.584 -0.034 0.000 1.163 54 A CA 2.217 54.226 52.037 -0.048 0.000 0.646 54 A CB -0.484 18.488 19.000 -0.047 0.000 0.806 54 A HN 0.242 8.336 8.150 -0.070 0.013 0.448 55 D N -2.143 118.252 120.400 -0.009 0.000 2.360 55 D HA 0.163 nan 4.640 nan 0.000 0.210 55 D C 1.199 177.494 176.300 -0.008 0.000 1.047 55 D CA 1.049 55.056 54.000 0.012 0.000 0.854 55 D CB 0.372 41.208 40.800 0.058 0.000 0.936 55 D HN -0.492 7.737 8.370 0.005 0.144 0.514 56 M N 1.359 120.913 119.600 -0.077 0.000 2.082 56 M HA -0.562 nan 4.480 nan 0.000 0.258 56 M C 1.093 177.172 176.300 -0.370 0.000 1.069 56 M CA 4.444 59.533 55.300 -0.351 0.000 1.102 56 M CB -0.081 32.243 32.600 -0.460 0.000 1.336 56 M HN -0.637 7.624 8.290 -0.048 0.000 0.404 57 Q N -1.437 118.228 119.800 -0.225 0.000 2.045 57 Q HA -0.342 nan 4.340 nan 0.000 0.206 57 Q C 2.203 178.138 176.000 -0.107 0.000 0.991 57 Q CA 3.877 59.582 55.803 -0.163 0.000 0.851 57 Q CB -0.980 27.694 28.738 -0.107 0.000 0.911 57 Q HN 0.504 8.666 8.270 -0.181 0.000 0.418 58 G N -2.352 106.410 108.800 -0.063 0.000 2.418 58 G HA2 -0.277 nan 3.960 nan 0.000 0.217 58 G HA3 -0.277 nan 3.960 nan 0.000 0.217 58 G C 1.598 176.499 174.900 0.002 0.000 1.158 58 G CA 1.792 46.878 45.100 -0.023 0.000 0.771 58 G HN -0.444 7.808 8.290 -0.063 0.000 0.545 59 V N 3.048 122.978 119.914 0.026 0.000 2.295 59 V HA -0.399 nan 4.120 nan 0.000 0.246 59 V C 2.239 178.391 176.094 0.096 0.000 1.049 59 V CA 3.967 66.330 62.300 0.105 0.000 1.024 59 V CB -0.715 31.270 31.823 0.271 0.000 0.648 59 V HN -0.325 7.869 8.190 0.008 0.000 0.447 60 V N -0.910 119.007 119.914 0.005 0.000 2.295 60 V HA -0.508 nan 4.120 nan 0.000 0.246 60 V C 1.911 178.002 176.094 -0.005 0.000 1.049 60 V CA 5.119 67.417 62.300 -0.003 0.000 1.024 60 V CB -1.141 30.597 31.823 -0.141 0.000 0.648 60 V HN 0.332 8.453 8.190 -0.115 0.000 0.447 61 T N 1.887 116.425 114.554 -0.027 0.000 2.708 61 T HA -0.370 nan 4.350 nan 0.000 0.266 61 T C 1.660 176.364 174.700 0.007 0.000 1.037 61 T CA 5.208 67.298 62.100 -0.017 0.000 1.146 61 T CB -0.723 68.129 68.868 -0.026 0.000 0.865 61 T HN 0.339 8.550 8.240 -0.048 0.000 0.435 62 D N 1.085 121.496 120.400 0.017 0.000 2.224 62 D HA -0.082 nan 4.640 nan 0.000 0.205 62 D C 2.050 178.377 176.300 0.045 0.000 0.965 62 D CA 2.689 56.704 54.000 0.025 0.000 0.852 62 D CB -0.709 40.104 40.800 0.022 0.000 0.947 62 D HN -0.176 8.203 8.370 0.015 0.000 0.494 63 G N -0.660 108.183 108.800 0.071 0.000 2.433 63 G HA2 -0.311 nan 3.960 nan 0.000 0.216 63 G HA3 -0.311 nan 3.960 nan 0.000 0.216 63 G C 1.485 176.494 174.900 0.181 0.000 1.186 63 G CA 1.531 46.702 45.100 0.118 0.000 0.779 63 G HN -0.028 8.185 8.290 0.066 0.117 0.543 64 M N 3.275 122.946 119.600 0.118 0.000 2.163 64 M HA -0.487 nan 4.480 nan 0.000 0.258 64 M C 1.895 178.281 176.300 0.144 0.000 1.071 64 M CA 3.566 58.927 55.300 0.103 0.000 1.093 64 M CB 0.025 32.613 32.600 -0.019 0.000 1.285 64 M HN 0.107 8.434 8.290 0.063 0.000 0.420 65 A N -2.562 120.295 122.820 0.062 0.000 2.076 65 A HA -0.210 nan 4.320 nan 0.000 0.220 65 A C 1.316 178.910 177.584 0.017 0.000 1.160 65 A CA 2.650 54.707 52.037 0.034 0.000 0.653 65 A CB -0.822 18.186 19.000 0.013 0.000 0.801 65 A HN -0.061 8.113 8.150 0.041 0.000 0.455 66 S N -3.514 112.195 115.700 0.016 0.000 2.515 66 S HA -0.065 nan 4.470 nan 0.000 0.231 66 S C 0.162 174.676 174.600 -0.144 0.000 0.987 66 S CA 0.443 58.616 58.200 -0.045 0.000 0.936 66 S CB 0.417 63.595 63.200 -0.036 0.000 0.766 66 S HN -0.508 7.687 8.310 0.054 0.148 0.528 67 G N -0.053 108.617 108.800 -0.217 0.000 2.781 67 G HA2 -0.321 nan 3.960 nan 0.000 0.683 67 G HA3 -0.321 nan 3.960 nan 0.000 0.683 67 G C -0.608 173.690 174.900 -1.004 0.000 1.390 67 G CA -0.539 44.293 45.100 -0.447 0.000 0.850 67 G HN -0.657 7.570 8.290 -0.049 0.033 0.557 68 L N -0.681 119.983 121.223 -0.932 0.000 2.046 68 L HA -0.139 nan 4.340 nan 0.000 0.208 68 L C 0.909 177.534 176.870 -0.409 0.000 1.077 68 L CA 2.938 57.298 54.840 -0.800 0.000 0.747 68 L CB -0.123 41.779 42.059 -0.262 0.000 0.896 68 L HN 0.308 8.202 8.230 -0.559 0.000 0.432 69 D N -1.780 118.458 120.400 -0.272 0.000 2.221 69 D HA -0.257 nan 4.640 nan 0.000 0.204 69 D C 0.360 176.577 176.300 -0.139 0.000 0.982 69 D CA 2.520 56.429 54.000 -0.151 0.000 0.857 69 D CB -0.464 40.271 40.800 -0.108 0.000 0.934 69 D HN 0.224 8.416 8.370 -0.274 0.013 0.475 70 K N -2.974 117.312 120.400 -0.190 0.000 2.437 70 K HA 0.196 nan 4.320 nan 0.000 0.205 70 K C -0.996 175.542 176.600 -0.102 0.000 1.026 70 K CA -1.697 54.518 56.287 -0.119 0.000 1.153 70 K CB -0.350 32.087 32.500 -0.104 0.000 0.863 70 K HN -0.731 7.224 8.250 -0.283 0.126 0.502 71 D N -1.127 119.200 120.400 -0.122 0.000 2.772 71 D HA -0.400 nan 4.640 nan 0.000 0.233 71 D C -0.726 175.618 176.300 0.073 0.000 1.143 71 D CA 1.317 55.315 54.000 -0.004 0.000 0.700 71 D CB -2.243 38.603 40.800 0.077 0.000 1.076 71 D HN 0.305 8.391 8.370 -0.169 0.183 0.430 72 Y N -7.658 112.636 120.300 -0.011 0.000 3.152 72 Y HA -0.488 nan 4.550 nan 0.000 0.212 72 Y C -1.238 174.655 175.900 -0.012 0.000 1.198 72 Y CA 1.579 59.659 58.100 -0.034 0.000 1.220 72 Y CB -2.321 36.101 38.460 -0.062 0.000 1.326 72 Y HN -0.351 7.600 8.280 -0.533 0.010 0.562 73 L N -1.923 119.329 121.223 0.047 0.000 2.470 73 L HA 0.138 nan 4.340 nan 0.000 0.268 73 L C -1.150 175.701 176.870 -0.031 0.000 0.964 73 L CA -1.293 53.546 54.840 -0.003 0.000 0.839 73 L CB 3.970 45.954 42.059 -0.124 0.000 1.276 73 L HN -0.749 7.457 8.230 -0.014 0.015 0.403 74 K N 6.504 126.897 120.400 -0.011 0.000 2.484 74 K HA 0.024 nan 4.320 nan 0.000 0.280 74 K C -1.554 175.030 176.600 -0.027 0.000 1.013 74 K CA -1.473 54.806 56.287 -0.013 0.000 1.029 74 K CB 0.353 32.855 32.500 0.003 0.000 0.902 74 K HN 0.310 8.567 8.250 0.011 0.000 0.481 75 P HA -0.104 nan 4.420 nan 0.000 0.264 75 P C -0.892 176.407 177.300 -0.001 0.000 1.193 75 P CA 0.945 64.037 63.100 -0.013 0.000 0.763 75 P CB -0.106 31.591 31.700 -0.005 0.000 0.810 76 D N -0.730 119.676 120.400 0.011 0.000 2.911 76 D HA -0.344 nan 4.640 nan 0.000 0.227 76 D C -0.858 175.456 176.300 0.022 0.000 1.164 76 D CA 1.210 55.226 54.000 0.026 0.000 0.782 76 D CB -0.513 40.303 40.800 0.026 0.000 1.094 76 D HN 0.161 8.537 8.370 0.011 0.000 0.425 77 D N -0.546 119.860 120.400 0.011 0.000 2.502 77 D HA -0.148 nan 4.640 nan 0.000 0.249 77 D C 1.449 177.769 176.300 0.034 0.000 1.188 77 D CA 0.831 54.843 54.000 0.020 0.000 0.890 77 D CB 0.593 41.402 40.800 0.015 0.000 1.140 77 D HN -0.651 7.668 8.370 -0.007 0.047 0.505 78 S N 7.098 122.818 115.700 0.035 0.000 2.419 78 S HA -0.201 nan 4.470 nan 0.000 0.233 78 S C 1.062 175.690 174.600 0.047 0.000 1.016 78 S CA 2.286 60.509 58.200 0.039 0.000 0.974 78 S CB 0.098 63.317 63.200 0.032 0.000 0.786 78 S HN 0.412 8.740 8.310 0.029 0.000 0.492 79 R N -0.738 119.794 120.500 0.053 0.000 2.235 79 R HA -0.076 nan 4.340 nan 0.000 0.213 79 R C -0.649 175.702 176.300 0.085 0.000 1.059 79 R CA 0.743 56.885 56.100 0.070 0.000 0.997 79 R CB 0.424 30.770 30.300 0.077 0.000 0.884 79 R HN -0.633 7.770 8.270 0.049 -0.104 0.462 80 V N 0.313 120.270 119.914 0.072 0.000 2.368 80 V HA -0.035 nan 4.120 nan 0.000 0.266 80 V C -0.314 175.801 176.094 0.035 0.000 1.045 80 V CA 0.515 62.854 62.300 0.065 0.000 0.899 80 V CB -0.673 31.186 31.823 0.060 0.000 1.006 80 V HN -0.824 7.339 8.190 0.062 0.064 0.470 81 I N 7.033 127.589 120.570 -0.024 0.000 2.252 81 I HA -0.212 nan 4.170 nan 0.000 0.245 81 I C -0.729 175.298 176.117 -0.151 0.000 1.102 81 I CA 2.511 63.741 61.300 -0.117 0.000 1.385 81 I CB 0.712 38.560 38.000 -0.253 0.000 1.064 81 I HN 0.375 8.578 8.210 -0.013 0.000 0.414 82 A N -6.355 116.372 122.820 -0.155 0.000 2.610 82 A HA 0.341 nan 4.320 nan 0.000 0.291 82 A C -3.283 174.309 177.584 0.012 0.000 1.086 82 A CA -0.320 51.658 52.037 -0.098 0.000 0.677 82 A CB 2.290 21.168 19.000 -0.202 0.000 1.278 82 A HN -0.794 7.273 8.150 -0.138 0.000 0.414 83 H N -4.416 114.638 119.070 -0.025 0.000 3.060 83 H HA 0.586 nan 4.556 nan 0.000 0.330 83 H C -1.211 174.134 175.328 0.029 0.000 1.305 83 H CA -0.809 55.232 56.048 -0.013 0.000 1.209 83 H CB 2.390 32.146 29.762 -0.010 0.000 1.913 83 H HN 0.019 8.156 8.280 -0.239 0.000 0.534 84 T N -3.231 111.381 114.554 0.098 0.000 2.849 84 T HA 0.208 nan 4.350 nan 0.000 0.276 84 T C 0.012 174.838 174.700 0.210 0.000 0.971 84 T CA -1.602 60.543 62.100 0.074 0.000 0.949 84 T CB 1.969 70.891 68.868 0.090 0.000 1.093 84 T HN 0.127 8.462 8.240 0.157 0.000 0.545 85 K N -0.345 120.147 120.400 0.154 0.000 2.286 85 K HA -0.133 nan 4.320 nan 0.000 0.256 85 K C -1.012 175.705 176.600 0.194 0.000 0.999 85 K CA 0.304 56.696 56.287 0.175 0.000 0.908 85 K CB 0.766 33.338 32.500 0.121 0.000 0.981 85 K HN 0.148 8.756 8.250 0.092 -0.303 0.500 86 L N 1.725 123.065 121.223 0.196 0.000 2.315 86 L HA 0.089 nan 4.340 nan 0.000 0.283 86 L C -1.049 175.941 176.870 0.199 0.000 1.089 86 L CA -0.181 54.798 54.840 0.232 0.000 0.833 86 L CB 0.498 42.714 42.059 0.263 0.000 1.170 86 L HN -0.326 8.202 8.230 0.174 -0.193 0.442 87 I N 0.331 121.031 120.570 0.217 0.000 2.525 87 I HA 0.608 nan 4.170 nan 0.000 0.301 87 I C -0.997 175.252 176.117 0.221 0.000 0.992 87 I CA -2.455 58.962 61.300 0.195 0.000 1.162 87 I CB 2.978 41.098 38.000 0.199 0.000 1.332 87 I HN 0.660 9.020 8.210 0.250 0.000 0.458 88 G N 0.762 109.633 108.800 0.119 0.000 2.535 88 G HA2 0.463 nan 3.960 nan 0.000 0.303 88 G HA3 0.463 nan 3.960 nan 0.000 0.303 88 G C -0.882 173.892 174.900 -0.210 0.000 1.237 88 G CA -2.061 43.034 45.100 -0.008 0.000 0.986 88 G HN -0.164 8.606 8.290 0.094 -0.423 0.494 89 S N 0.174 115.547 115.700 -0.545 0.000 2.564 89 S HA -0.159 nan 4.470 nan 0.000 0.278 89 S C 1.366 175.848 174.600 -0.197 0.000 1.333 89 S CA 0.443 58.283 58.200 -0.599 0.000 1.048 89 S CB 0.011 62.873 63.200 -0.563 0.000 0.900 89 S HN -0.403 7.661 8.310 -0.411 0.000 0.505 90 G N 4.633 113.372 108.800 -0.101 0.000 2.148 90 G HA2 -0.337 nan 3.960 nan 0.000 0.254 90 G HA3 -0.337 nan 3.960 nan 0.000 0.254 90 G C -0.651 174.251 174.900 0.003 0.000 0.981 90 G CA 0.385 45.469 45.100 -0.026 0.000 0.670 90 G HN 0.579 8.817 8.290 -0.087 0.000 0.528 91 E N -0.680 119.534 120.200 0.024 0.000 2.222 91 E HA 0.275 nan 4.350 nan 0.000 0.272 91 E C -1.526 175.122 176.600 0.080 0.000 0.982 91 E CA -1.032 55.397 56.400 0.048 0.000 0.842 91 E CB 2.351 32.086 29.700 0.057 0.000 1.144 91 E HN -0.530 7.789 8.360 0.018 0.052 0.397 92 K N -0.781 119.658 120.400 0.066 0.000 2.466 92 K HA 0.678 nan 4.320 nan 0.000 0.260 92 K C -1.600 175.034 176.600 0.057 0.000 1.011 92 K CA -1.472 54.857 56.287 0.069 0.000 0.871 92 K CB 2.990 35.518 32.500 0.046 0.000 1.404 92 K HN -0.172 8.108 8.250 0.050 0.000 0.450 93 D N -1.918 118.511 120.400 0.048 0.000 2.622 93 D HA 0.244 nan 4.640 nan 0.000 0.255 93 D C -2.630 173.676 176.300 0.011 0.000 1.246 93 D CA -0.561 53.460 54.000 0.034 0.000 0.795 93 D CB 3.248 44.082 40.800 0.056 0.000 1.369 93 D HN 0.390 8.788 8.370 0.047 0.000 0.425 94 S N -0.072 115.625 115.700 -0.005 0.000 2.569 94 S HA 0.804 nan 4.470 nan 0.000 0.280 94 S C -1.758 172.826 174.600 -0.025 0.000 1.111 94 S CA -1.764 56.420 58.200 -0.026 0.000 0.887 94 S CB 2.123 65.298 63.200 -0.042 0.000 1.095 94 S HN -0.015 8.293 8.310 -0.002 0.000 0.476 95 V N 2.794 122.694 119.914 -0.023 0.000 2.932 95 V HA 0.385 nan 4.120 nan 0.000 0.307 95 V C -2.823 173.279 176.094 0.013 0.000 1.147 95 V CA -0.661 61.638 62.300 -0.000 0.000 0.951 95 V CB 4.152 35.987 31.823 0.021 0.000 1.031 95 V HN 0.010 8.181 8.190 -0.031 0.000 0.426 96 T N 7.470 122.031 114.554 0.012 0.000 2.824 96 T HA 0.777 nan 4.350 nan 0.000 0.282 96 T C -0.714 174.033 174.700 0.078 0.000 0.993 96 T CA -0.933 61.140 62.100 -0.044 0.000 0.967 96 T CB 1.136 69.950 68.868 -0.090 0.000 0.960 96 T HN 0.098 8.345 8.240 0.012 0.000 0.441 97 F N 1.704 121.656 119.950 0.003 0.000 2.611 97 F HA 0.470 nan 4.527 nan 0.000 0.324 97 F C -2.001 173.806 175.800 0.011 0.000 1.061 97 F CA -2.904 55.096 58.000 -0.000 0.000 0.954 97 F CB 2.857 41.852 39.000 -0.008 0.000 1.301 97 F HN 0.405 8.423 8.300 -0.471 0.000 0.482 98 D N -0.050 120.488 120.400 0.230 0.000 2.312 98 D HA 0.027 nan 4.640 nan 0.000 0.252 98 D C 1.345 177.754 176.300 0.181 0.000 1.150 98 D CA -0.222 53.848 54.000 0.116 0.000 0.870 98 D CB 0.652 41.506 40.800 0.089 0.000 1.153 98 D HN -0.083 8.443 8.370 0.261 0.000 0.457 99 V N 6.122 126.082 119.914 0.077 0.000 2.867 99 V HA -0.290 nan 4.120 nan 0.000 0.260 99 V C 1.430 177.565 176.094 0.068 0.000 1.099 99 V CA 2.933 65.283 62.300 0.083 0.000 1.122 99 V CB -0.567 31.258 31.823 0.003 0.000 0.708 99 V HN -0.011 8.186 8.190 0.012 0.000 0.490 100 S N -0.213 115.523 115.700 0.060 0.000 2.469 100 S HA -0.242 nan 4.470 nan 0.000 0.238 100 S C 0.815 175.448 174.600 0.055 0.000 0.998 100 S CA 2.344 60.573 58.200 0.049 0.000 0.957 100 S CB -0.367 62.858 63.200 0.041 0.000 0.764 100 S HN -0.001 8.315 8.310 0.054 0.027 0.514 101 K N -0.610 119.831 120.400 0.068 0.000 2.476 101 K HA 0.003 nan 4.320 nan 0.000 0.196 101 K C -0.965 175.641 176.600 0.010 0.000 1.025 101 K CA 0.324 56.639 56.287 0.047 0.000 1.138 101 K CB 0.455 32.984 32.500 0.047 0.000 0.860 101 K HN -0.443 7.714 8.250 0.102 0.155 0.515 102 L N -1.398 119.822 121.223 -0.005 0.000 2.333 102 L HA 0.433 nan 4.340 nan 0.000 0.269 102 L C -1.665 175.263 176.870 0.097 0.000 1.010 102 L CA -1.301 53.496 54.840 -0.072 0.000 0.818 102 L CB 2.568 44.488 42.059 -0.231 0.000 1.306 102 L HN -0.497 7.570 8.230 0.026 0.179 0.430 103 K N 0.659 121.206 120.400 0.244 0.000 2.375 103 K HA 0.429 nan 4.320 nan 0.000 0.249 103 K C -1.018 175.689 176.600 0.178 0.000 0.942 103 K CA -1.455 54.933 56.287 0.168 0.000 0.806 103 K CB 2.613 35.195 32.500 0.137 0.000 1.227 103 K HN 0.568 9.109 8.250 0.485 0.000 0.430 104 E N 1.538 121.800 120.200 0.104 0.000 2.392 104 E HA -0.221 nan 4.350 nan 0.000 0.264 104 E C 0.582 177.223 176.600 0.068 0.000 1.024 104 E CA 0.615 57.066 56.400 0.085 0.000 0.903 104 E CB -0.359 29.371 29.700 0.051 0.000 0.963 104 E HN 0.350 8.758 8.360 0.080 0.000 0.432 105 G N 2.430 111.262 108.800 0.053 0.000 2.175 105 G HA2 -0.481 nan 3.960 nan 0.000 0.244 105 G HA3 -0.481 nan 3.960 nan 0.000 0.244 105 G C -0.932 173.953 174.900 -0.026 0.000 0.982 105 G CA -0.188 44.921 45.100 0.015 0.000 0.641 105 G HN 0.648 8.977 8.290 0.065 0.000 0.527 106 E N 0.612 120.781 120.200 -0.052 0.000 2.199 106 E HA 0.197 nan 4.350 nan 0.000 0.269 106 E C -1.168 175.200 176.600 -0.387 0.000 0.899 106 E CA -1.478 54.773 56.400 -0.248 0.000 0.772 106 E CB 1.770 31.259 29.700 -0.352 0.000 1.155 106 E HN -0.574 7.764 8.360 0.036 0.043 0.408 107 Q N 3.892 123.476 119.800 -0.359 0.000 2.294 107 Q HA 0.201 nan 4.340 nan 0.000 0.257 107 Q C -0.376 175.389 176.000 -0.392 0.000 0.955 107 Q CA -0.209 55.446 55.803 -0.246 0.000 0.936 107 Q CB 0.941 29.607 28.738 -0.121 0.000 1.188 107 Q HN 0.398 8.488 8.270 -0.300 0.000 0.420 108 Y N 3.799 124.120 120.300 0.034 0.000 2.567 108 Y HA 0.730 nan 4.550 nan 0.000 0.333 108 Y C -0.545 175.402 175.900 0.079 0.000 1.106 108 Y CA -1.999 56.132 58.100 0.053 0.000 1.157 108 Y CB 3.047 41.531 38.460 0.039 0.000 1.277 108 Y HN -0.235 8.137 8.280 0.154 0.000 0.490 109 M N -0.729 119.049 119.600 0.297 0.000 2.378 109 M HA 0.564 nan 4.480 nan 0.000 0.289 109 M C -1.980 174.502 176.300 0.304 0.000 1.136 109 M CA -1.335 54.097 55.300 0.219 0.000 0.917 109 M CB 4.263 36.977 32.600 0.190 0.000 1.669 109 M HN 0.411 8.912 8.290 0.352 0.000 0.461 110 F N -1.309 118.756 119.950 0.192 0.000 2.440 110 F HA 1.044 nan 4.527 nan 0.000 0.328 110 F C -2.266 173.680 175.800 0.243 0.000 1.070 110 F CA -2.499 55.532 58.000 0.051 0.000 1.011 110 F CB 1.718 40.690 39.000 -0.047 0.000 1.226 110 F HN 0.595 8.737 8.300 -0.265 0.000 0.491 111 F N -4.795 115.325 119.950 0.284 0.000 2.858 111 F HA 0.593 nan 4.527 nan 0.000 0.319 111 F C -2.721 173.308 175.800 0.382 0.000 1.166 111 F CA -1.661 56.503 58.000 0.273 0.000 0.899 111 F CB 1.694 40.757 39.000 0.105 0.000 1.332 111 F HN 0.403 8.560 8.300 -0.238 0.000 0.461 112 C N 0.888 120.531 119.300 0.572 0.000 2.329 112 C HA 0.622 nan 4.460 nan 0.000 0.329 112 C C 0.194 175.457 174.990 0.454 0.000 1.275 112 C CA -1.675 57.608 59.018 0.441 0.000 1.726 112 C CB 2.423 30.346 27.740 0.305 0.000 2.291 112 C HN 0.166 8.711 8.230 0.525 0.000 0.514 113 T N 3.882 118.661 114.554 0.376 0.000 3.107 113 T HA 0.101 nan 4.350 nan 0.000 0.249 113 T C 0.220 174.951 174.700 0.051 0.000 1.096 113 T CA -0.839 61.425 62.100 0.274 0.000 1.012 113 T CB -0.119 68.923 68.868 0.289 0.000 0.977 113 T HN 0.445 9.274 8.240 0.337 -0.386 0.527 114 F N 5.637 125.496 119.950 -0.153 0.000 2.578 114 F HA 0.097 nan 4.527 nan 0.000 0.381 114 F C -1.972 173.432 175.800 -0.661 0.000 1.069 114 F CA -2.415 55.229 58.000 -0.593 0.000 1.231 114 F CB 0.737 39.353 39.000 -0.639 0.000 1.086 114 F HN -0.928 7.528 8.300 0.260 0.000 0.564 115 P HA -0.249 nan 4.420 nan 0.000 0.259 115 P C -0.470 176.749 177.300 -0.136 0.000 1.155 115 P CA 1.859 64.678 63.100 -0.469 0.000 0.759 115 P CB -0.240 31.119 31.700 -0.569 0.000 0.753 116 G N 3.393 112.169 108.800 -0.040 0.000 2.328 116 G HA2 -0.488 nan 3.960 nan 0.000 0.256 116 G HA3 -0.488 nan 3.960 nan 0.000 0.256 116 G C 1.251 176.250 174.900 0.166 0.000 1.014 116 G CA 1.013 46.150 45.100 0.062 0.000 0.620 116 G HN 0.412 8.654 8.290 -0.080 0.000 0.530 117 H N 2.333 121.442 119.070 0.065 0.000 2.423 117 H HA -0.246 nan 4.556 nan 0.000 0.297 117 H C 1.620 176.949 175.328 0.002 0.000 1.075 117 H CA 2.387 58.459 56.048 0.040 0.000 1.342 117 H CB 0.036 29.849 29.762 0.086 0.000 1.395 117 H HN 0.137 8.419 8.280 0.161 0.095 0.530 118 S N -0.979 114.805 115.700 0.141 0.000 2.507 118 S HA -0.227 nan 4.470 nan 0.000 0.235 118 S C 0.468 175.077 174.600 0.015 0.000 0.988 118 S CA 2.365 60.617 58.200 0.086 0.000 0.944 118 S CB -1.038 62.181 63.200 0.030 0.000 0.762 118 S HN 0.091 8.477 8.310 0.127 0.000 0.526 119 A N 1.225 124.050 122.820 0.009 0.000 1.986 119 A HA -0.233 nan 4.320 nan 0.000 0.220 119 A C 0.684 178.255 177.584 -0.022 0.000 1.171 119 A CA 2.767 54.797 52.037 -0.013 0.000 0.640 119 A CB 0.143 19.140 19.000 -0.005 0.000 0.811 119 A HN -0.442 7.698 8.150 0.029 0.027 0.451 120 L N -7.266 113.937 121.223 -0.032 0.000 2.694 120 L HA 0.172 nan 4.340 nan 0.000 0.228 120 L C 1.062 177.893 176.870 -0.065 0.000 1.048 120 L CA 0.031 54.840 54.840 -0.050 0.000 0.887 120 L CB 1.299 43.315 42.059 -0.072 0.000 1.265 120 L HN -0.370 7.834 8.230 -0.027 0.010 0.492 121 M N 1.049 120.577 119.600 -0.121 0.000 3.442 121 M HA -0.090 nan 4.480 nan 0.000 0.232 121 M C -1.710 174.642 176.300 0.086 0.000 1.508 121 M CA 0.920 56.081 55.300 -0.231 0.000 1.647 121 M CB -2.089 30.141 32.600 -0.616 0.000 1.126 121 M HN 0.056 8.284 8.290 -0.103 0.000 0.557 122 K N -1.599 118.866 120.400 0.108 0.000 2.551 122 K HA 0.681 nan 4.320 nan 0.000 0.269 122 K C -1.439 175.000 176.600 -0.268 0.000 0.949 122 K CA -1.485 54.800 56.287 -0.003 0.000 0.849 122 K CB 4.069 36.577 32.500 0.013 0.000 1.411 122 K HN 0.062 8.312 8.250 0.070 0.042 0.432 123 G N -0.792 107.538 108.800 -0.784 0.000 2.600 123 G HA2 0.330 nan 3.960 nan 0.000 0.293 123 G HA3 0.330 nan 3.960 nan 0.000 0.293 123 G C -2.164 172.396 174.900 -0.566 0.000 1.408 123 G CA 0.324 44.985 45.100 -0.732 0.000 0.782 123 G HN 0.162 7.911 8.290 -0.901 0.000 0.482 124 T N -1.599 112.906 114.554 -0.082 0.000 2.867 124 T HA 0.600 nan 4.350 nan 0.000 0.282 124 T C -1.518 173.364 174.700 0.304 0.000 1.000 124 T CA -2.156 60.003 62.100 0.098 0.000 1.042 124 T CB 1.512 70.431 68.868 0.085 0.000 0.973 124 T HN 0.121 8.281 8.240 0.030 0.097 0.465 125 L N 2.289 123.696 121.223 0.306 0.000 2.334 125 L HA 0.792 nan 4.340 nan 0.000 0.276 125 L C -2.193 174.785 176.870 0.180 0.000 1.014 125 L CA -1.200 53.781 54.840 0.235 0.000 0.815 125 L CB 2.804 44.984 42.059 0.201 0.000 1.268 125 L HN -0.160 8.126 8.230 0.278 0.111 0.428 126 T N 6.006 120.613 114.554 0.089 0.000 3.032 126 T HA 0.368 nan 4.350 nan 0.000 0.312 126 T C -1.566 173.148 174.700 0.024 0.000 1.078 126 T CA -0.259 61.900 62.100 0.099 0.000 1.028 126 T CB 2.495 71.416 68.868 0.087 0.000 1.091 126 T HN 0.212 8.470 8.240 0.030 0.000 0.457 127 L N 7.695 128.947 121.223 0.049 0.000 2.433 127 L HA 0.300 nan 4.340 nan 0.000 0.275 127 L C -0.795 176.084 176.870 0.014 0.000 1.128 127 L CA 0.893 55.737 54.840 0.007 0.000 0.875 127 L CB 0.049 42.130 42.059 0.038 0.000 1.171 127 L HN 0.475 8.780 8.230 0.125 0.000 0.463 128 K N 0.000 120.396 120.400 -0.007 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.288 56.287 0.002 0.000 0.838 128 K CB 0.000 32.503 32.500 0.005 0.000 1.064 128 K HN 0.000 8.123 8.250 -0.033 0.107 0.543