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 3al4_1_J DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KY 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 0.000 174.882 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 L N 0.578 121.791 121.223 -0.017 0.000 2.201 2 L HA 0.429 4.769 4.340 0.000 0.000 0.212 2 L C 1.840 178.530 176.870 -0.301 0.000 1.105 2 L CA 1.673 56.417 54.840 -0.160 0.000 0.775 2 L CB -0.330 41.603 42.059 -0.210 0.000 0.913 2 L HN 0.310 nan 8.230 nan 0.000 0.440 3 F N -1.094 118.824 119.950 -0.055 0.000 2.695 3 F HA 0.371 4.898 4.527 -0.000 0.000 0.303 3 F C 1.843 177.612 175.800 -0.050 0.000 1.091 3 F CA 0.388 58.362 58.000 -0.044 0.000 1.300 3 F CB -0.053 38.914 39.000 -0.054 0.000 1.071 3 F HN 0.086 nan 8.300 nan 0.000 0.578 4 G N 0.405 109.221 108.800 0.027 0.000 2.189 4 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 4 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 4 G C 1.233 175.918 174.900 -0.358 0.000 0.975 4 G CA 0.567 45.633 45.100 -0.056 0.000 0.644 4 G HN 0.552 nan 8.290 nan 0.000 0.537 5 A N -0.009 122.566 122.820 -0.409 0.000 1.849 5 A HA 0.596 4.916 4.320 0.000 0.000 0.214 5 A C 1.292 178.503 177.584 -0.621 0.000 1.269 5 A CA 0.967 52.495 52.037 -0.849 0.000 0.605 5 A CB -0.114 18.625 19.000 -0.436 0.000 0.937 5 A HN 0.759 nan 8.150 nan 0.000 0.461 6 I N 0.041 120.412 120.570 -0.332 0.000 2.598 6 I HA 0.251 4.421 4.170 0.000 0.000 0.284 6 I C 1.233 177.223 176.117 -0.210 0.000 1.140 6 I CA 0.650 61.802 61.300 -0.247 0.000 1.420 6 I CB 0.602 38.508 38.000 -0.157 0.000 1.387 6 I HN 0.656 nan 8.210 nan 0.000 0.553 7 A N 4.379 127.080 122.820 -0.200 0.000 2.860 7 A HA -0.162 4.158 4.320 0.000 0.000 0.267 7 A C 0.889 178.379 177.584 -0.158 0.000 1.421 7 A CA 1.055 53.003 52.037 -0.148 0.000 0.831 7 A CB -2.110 16.825 19.000 -0.108 0.000 1.041 7 A HN 1.001 nan 8.150 nan 0.000 0.623 8 G N -1.094 107.557 108.800 -0.248 0.000 3.267 8 G HA2 0.514 4.474 3.960 0.000 0.000 0.200 8 G HA3 0.514 4.474 3.960 0.000 0.000 0.200 8 G C 0.698 175.477 174.900 -0.201 0.000 1.603 8 G CA 0.281 45.236 45.100 -0.242 0.000 0.753 8 G HN 1.030 nan 8.290 nan 0.000 0.755 9 F N 0.422 120.310 119.950 -0.104 0.000 2.502 9 F HA 0.429 4.956 4.527 -0.000 0.000 0.298 9 F C 0.857 176.589 175.800 -0.113 0.000 1.111 9 F CA -0.378 57.551 58.000 -0.118 0.000 1.445 9 F CB -0.391 38.508 39.000 -0.168 0.000 1.081 9 F HN -0.132 nan 8.300 nan 0.000 0.558 10 I N 1.934 122.303 120.570 -0.335 0.000 2.310 10 I HA 0.162 4.332 4.170 0.000 0.000 0.287 10 I C 0.598 176.606 176.117 -0.181 0.000 1.073 10 I CA -0.203 60.991 61.300 -0.176 0.000 1.216 10 I CB 1.043 38.888 38.000 -0.260 0.000 1.415 10 I HN 0.159 nan 8.210 nan 0.000 0.480 11 E N 3.988 124.141 120.200 -0.079 0.000 2.152 11 E HA 0.007 4.357 4.350 0.000 0.000 0.192 11 E C 1.114 177.667 176.600 -0.079 0.000 0.983 11 E CA 0.421 56.779 56.400 -0.070 0.000 0.818 11 E CB 0.235 29.924 29.700 -0.019 0.000 0.758 11 E HN 0.774 nan 8.360 nan 0.000 0.467 12 G N -0.229 108.528 108.800 -0.072 0.000 2.658 12 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 12 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 12 G C -0.632 174.166 174.900 -0.170 0.000 1.320 12 G CA -0.335 44.722 45.100 -0.071 0.000 0.933 12 G HN 0.153 nan 8.290 nan 0.000 0.476 13 G N -1.610 107.104 108.800 -0.144 0.000 2.521 13 G HA2 0.530 4.490 3.960 0.000 0.000 0.323 13 G HA3 0.530 4.490 3.960 0.000 0.000 0.323 13 G C -1.308 173.568 174.900 -0.041 0.000 1.211 13 G CA -0.651 44.307 45.100 -0.237 0.000 0.979 13 G HN 0.400 nan 8.290 nan 0.000 0.490 14 W N 1.345 122.590 121.300 -0.092 0.000 2.338 14 W HA 0.331 4.992 4.660 0.001 0.000 0.315 14 W C 1.328 177.706 176.519 -0.235 0.000 1.005 14 W CA -1.091 56.139 57.345 -0.192 0.000 1.380 14 W CB 0.398 29.689 29.460 -0.282 0.000 1.235 14 W HN 0.734 nan 8.180 nan 0.000 0.409 15 T N -1.245 113.319 114.554 0.017 0.000 2.849 15 T HA -0.145 4.205 4.350 0.000 0.000 0.270 15 T C 1.979 176.605 174.700 -0.124 0.000 1.066 15 T CA 1.741 63.816 62.100 -0.040 0.000 1.130 15 T CB -0.126 68.728 68.868 -0.024 0.000 0.864 15 T HN 0.400 nan 8.240 nan 0.000 0.481 16 G N 0.960 109.578 108.800 -0.304 0.000 2.422 16 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 16 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 16 G C 0.729 175.365 174.900 -0.441 0.000 1.146 16 G CA 0.303 45.105 45.100 -0.496 0.000 0.769 16 G HN 0.605 nan 8.290 nan 0.000 0.547 17 M N 2.103 121.442 119.600 -0.436 0.000 2.156 17 M HA 0.351 4.831 4.480 0.000 0.000 0.345 17 M C 0.612 176.912 176.300 -0.001 0.000 1.398 17 M CA -0.308 54.948 55.300 -0.074 0.000 1.148 17 M CB 1.182 33.875 32.600 0.154 0.000 1.663 17 M HN 0.020 nan 8.290 nan 0.000 0.464 18 V N 0.794 120.718 119.914 0.018 0.000 3.159 18 V HA 0.288 4.408 4.120 0.000 0.000 0.333 18 V C 0.123 176.219 176.094 0.003 0.000 1.424 18 V CA 0.089 62.392 62.300 0.006 0.000 1.125 18 V CB -0.308 31.516 31.823 0.001 0.000 1.075 18 V HN 0.816 nan 8.190 nan 0.000 0.482 19 D N 1.568 121.984 120.400 0.025 0.000 2.277 19 D HA 0.454 5.094 4.640 0.000 0.000 0.209 19 D C 1.198 177.471 176.300 -0.044 0.000 0.970 19 D CA 1.390 55.396 54.000 0.011 0.000 0.874 19 D CB 0.390 41.226 40.800 0.061 0.000 0.982 19 D HN 0.666 nan 8.370 nan 0.000 0.504 20 G N -1.530 107.242 108.800 -0.047 0.000 2.682 20 G HA2 0.245 4.205 3.960 0.000 0.000 0.303 20 G HA3 0.245 4.205 3.960 0.000 0.000 0.303 20 G C -0.938 173.893 174.900 -0.116 0.000 1.341 20 G CA -0.754 44.259 45.100 -0.145 0.000 0.784 20 G HN -0.085 nan 8.290 nan 0.000 0.497 21 W N -0.391 120.708 121.300 -0.335 0.000 2.494 21 W HA 0.296 4.956 4.660 0.000 0.000 0.286 21 W C 0.093 176.199 176.519 -0.689 0.000 1.218 21 W CA 0.396 57.359 57.345 -0.637 0.000 1.313 21 W CB -0.352 28.502 29.460 -1.009 0.000 1.105 21 W HN 0.338 nan 8.180 nan 0.000 0.561 22 Y N -0.722 119.687 120.300 0.182 0.000 2.499 22 Y HA 0.742 5.292 4.550 -0.000 0.000 0.347 22 Y C 0.670 176.561 175.900 -0.014 0.000 0.987 22 Y CA -0.844 57.273 58.100 0.028 0.000 1.044 22 Y CB 1.404 39.860 38.460 -0.007 0.000 1.245 22 Y HN -0.129 nan 8.280 nan 0.000 0.461 23 G N 0.307 109.140 108.800 0.055 0.000 2.494 23 G HA2 0.523 4.483 3.960 0.000 0.000 0.308 23 G HA3 0.523 4.483 3.960 0.000 0.000 0.308 23 G C -2.303 172.562 174.900 -0.059 0.000 1.263 23 G CA -0.881 44.197 45.100 -0.037 0.000 0.840 23 G HN 0.426 nan 8.290 nan 0.000 0.479 24 Y N -0.846 119.756 120.300 0.503 0.000 2.659 24 Y HA 0.754 5.304 4.550 0.000 0.000 0.333 24 Y C -0.001 176.217 175.900 0.530 0.000 1.064 24 Y CA -0.977 57.448 58.100 0.541 0.000 1.141 24 Y CB 2.124 40.792 38.460 0.345 0.000 1.316 24 Y HN 0.607 nan 8.280 nan 0.000 0.509 25 H N 2.028 121.341 119.070 0.405 0.000 3.108 25 H HA 0.159 4.714 4.556 -0.000 0.000 0.301 25 H C -1.002 174.322 175.328 -0.007 0.000 1.139 25 H CA -0.607 55.405 56.048 -0.059 0.000 1.552 25 H CB 0.417 29.787 29.762 -0.654 0.000 1.663 25 H HN 0.978 nan 8.280 nan 0.000 0.517 26 H N 3.028 121.902 119.070 -0.327 0.000 2.607 26 H HA 0.247 4.803 4.556 -0.000 0.000 0.367 26 H C -0.872 174.179 175.328 -0.463 0.000 1.181 26 H CA -0.501 55.397 56.048 -0.250 0.000 1.402 26 H CB 1.863 31.540 29.762 -0.142 0.000 1.474 26 H HN 0.505 nan 8.280 nan 0.000 0.596 27 Q N 2.245 121.887 119.800 -0.262 0.000 3.550 27 Q HA 0.213 4.553 4.340 0.000 0.000 0.206 27 Q C -1.422 174.541 176.000 -0.062 0.000 0.891 27 Q CA -0.405 55.238 55.803 -0.268 0.000 0.737 27 Q CB 0.200 28.828 28.738 -0.183 0.000 1.417 27 Q HN 0.985 nan 8.270 nan 0.000 0.460 28 N N -0.344 118.345 118.700 -0.018 0.000 3.384 28 N HA 0.387 5.127 4.740 0.000 0.000 0.352 28 N C 0.197 175.692 175.510 -0.026 0.000 1.466 28 N CA -0.635 52.406 53.050 -0.015 0.000 0.629 28 N CB 0.743 39.210 38.487 -0.035 0.000 1.810 28 N HN 0.202 nan 8.380 nan 0.000 0.575 29 E N -0.658 119.522 120.200 -0.032 0.000 2.415 29 E HA 0.024 4.375 4.350 0.000 0.000 0.197 29 E C 1.474 178.061 176.600 -0.023 0.000 1.007 29 E CA 0.368 56.749 56.400 -0.031 0.000 0.890 29 E CB 0.322 29.998 29.700 -0.040 0.000 0.891 29 E HN 0.444 nan 8.360 nan 0.000 0.496 30 Q N 0.014 119.806 119.800 -0.014 0.000 2.212 30 Q HA 0.153 4.493 4.340 0.000 0.000 0.199 30 Q C 0.752 176.762 176.000 0.018 0.000 0.950 30 Q CA 0.961 56.762 55.803 -0.005 0.000 0.863 30 Q CB 0.867 29.596 28.738 -0.015 0.000 0.944 30 Q HN 0.217 nan 8.270 nan 0.000 0.465 31 G N -1.694 107.131 108.800 0.041 0.000 2.333 31 G HA2 0.369 4.329 3.960 0.000 0.000 0.288 31 G HA3 0.369 4.329 3.960 0.000 0.000 0.288 31 G C -1.242 173.578 174.900 -0.133 0.000 1.286 31 G CA -0.319 44.785 45.100 0.006 0.000 0.865 31 G HN 0.053 nan 8.290 nan 0.000 0.506 32 S N -1.714 113.800 115.700 -0.309 0.000 2.851 32 S HA 1.035 5.505 4.470 0.000 0.000 0.313 32 S C 0.206 174.444 174.600 -0.603 0.000 1.163 32 S CA 0.117 57.834 58.200 -0.806 0.000 0.850 32 S CB 1.498 64.406 63.200 -0.486 0.000 1.245 32 S HN 2.679 nan 8.310 nan 0.000 0.558 33 G N -0.567 107.840 108.800 -0.655 0.000 2.353 33 G HA2 0.300 4.260 3.960 0.000 0.000 0.424 33 G HA3 0.300 4.260 3.960 0.000 0.000 0.424 33 G C -2.297 172.454 174.900 -0.250 0.000 1.320 33 G CA -1.067 43.865 45.100 -0.280 0.000 0.995 33 G HN 0.543 nan 8.290 nan 0.000 0.580 34 Y N -0.246 120.151 120.300 0.162 0.000 2.420 34 Y HA 0.741 5.291 4.550 -0.000 0.000 0.334 34 Y C 0.708 176.746 175.900 0.231 0.000 1.094 34 Y CA -0.008 58.212 58.100 0.201 0.000 1.126 34 Y CB 2.468 41.016 38.460 0.146 0.000 1.217 34 Y HN 1.169 nan 8.280 nan 0.000 0.462 35 A N 1.597 124.688 122.820 0.452 0.000 2.446 35 A HA 0.762 5.082 4.320 0.000 0.000 0.282 35 A C -0.821 176.999 177.584 0.394 0.000 1.102 35 A CA -0.660 51.594 52.037 0.362 0.000 0.737 35 A CB 0.176 19.359 19.000 0.305 0.000 1.212 35 A HN 0.888 nan 8.150 nan 0.000 0.434 36 A N 2.152 125.141 122.820 0.282 0.000 2.440 36 A HA 0.484 4.804 4.320 0.000 0.000 0.251 36 A C 0.158 177.882 177.584 0.234 0.000 1.089 36 A CA -0.097 52.074 52.037 0.222 0.000 0.779 36 A CB 0.043 19.122 19.000 0.132 0.000 1.022 36 A HN 0.806 nan 8.150 nan 0.000 0.492 37 D N 2.125 122.650 120.400 0.209 0.000 2.401 37 D HA 0.069 4.709 4.640 0.000 0.000 0.254 37 D C 0.998 177.413 176.300 0.193 0.000 1.192 37 D CA 0.068 54.222 54.000 0.257 0.000 0.885 37 D CB 0.452 41.366 40.800 0.190 0.000 1.147 37 D HN 0.462 nan 8.370 nan 0.000 0.478 38 L N 4.311 125.638 121.223 0.174 0.000 1.973 38 L HA -0.136 4.204 4.340 0.000 0.000 0.208 38 L C 2.320 179.254 176.870 0.108 0.000 1.073 38 L CA 1.231 56.140 54.840 0.115 0.000 0.746 38 L CB -0.145 41.972 42.059 0.096 0.000 0.891 38 L HN 0.481 nan 8.230 nan 0.000 0.433 39 K N -1.085 119.385 120.400 0.116 0.000 2.097 39 K HA -0.202 4.118 4.320 0.000 0.000 0.206 39 K C 2.278 178.953 176.600 0.125 0.000 1.049 39 K CA 1.666 58.014 56.287 0.103 0.000 0.933 39 K CB -0.044 32.511 32.500 0.091 0.000 0.717 39 K HN 0.206 nan 8.250 nan 0.000 0.442 40 S N -0.412 115.384 115.700 0.160 0.000 2.345 40 S HA -0.108 4.362 4.470 0.000 0.000 0.220 40 S C 1.791 176.596 174.600 0.340 0.000 1.031 40 S CA 1.900 60.223 58.200 0.205 0.000 0.996 40 S CB -0.414 62.899 63.200 0.188 0.000 0.882 40 S HN 0.447 nan 8.310 nan 0.000 0.445 41 T N 1.527 116.272 114.554 0.318 0.000 2.788 41 T HA -0.121 4.229 4.350 0.000 0.000 0.268 41 T C 1.912 176.666 174.700 0.090 0.000 1.044 41 T CA 1.698 63.918 62.100 0.200 0.000 1.139 41 T CB -0.426 68.441 68.868 -0.001 0.000 0.867 41 T HN 0.387 nan 8.240 nan 0.000 0.454 42 Q N 1.542 121.387 119.800 0.076 0.000 2.050 42 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 42 Q C 2.041 178.093 176.000 0.087 0.000 0.980 42 Q CA 1.761 57.587 55.803 0.038 0.000 0.840 42 Q CB -0.569 28.192 28.738 0.039 0.000 0.898 42 Q HN 0.447 nan 8.270 nan 0.000 0.424 43 N N -0.294 118.490 118.700 0.139 0.000 2.084 43 N HA -0.118 4.622 4.740 0.000 0.000 0.190 43 N C 1.442 177.103 175.510 0.251 0.000 1.030 43 N CA 1.674 54.822 53.050 0.164 0.000 0.849 43 N CB -0.483 38.096 38.487 0.154 0.000 1.012 43 N HN 0.399 nan 8.380 nan 0.000 0.423 44 A N 0.835 123.889 122.820 0.390 0.000 1.883 44 A HA -0.150 4.170 4.320 0.000 0.000 0.217 44 A C 2.217 180.109 177.584 0.515 0.000 1.186 44 A CA 1.204 53.616 52.037 0.625 0.000 0.624 44 A CB -0.866 18.719 19.000 0.975 0.000 0.822 44 A HN 0.272 nan 8.150 nan 0.000 0.444 45 I N -0.179 120.569 120.570 0.296 0.000 2.163 45 I HA -0.288 3.882 4.170 0.000 0.000 0.243 45 I C 2.039 178.221 176.117 0.109 0.000 1.085 45 I CA 1.757 63.113 61.300 0.094 0.000 1.347 45 I CB -0.581 37.310 38.000 -0.181 0.000 1.044 45 I HN 0.299 nan 8.210 nan 0.000 0.408 46 D N 0.717 121.169 120.400 0.085 0.000 2.104 46 D HA -0.191 4.449 4.640 0.000 0.000 0.194 46 D C 2.137 178.469 176.300 0.054 0.000 0.994 46 D CA 1.391 55.427 54.000 0.059 0.000 0.830 46 D CB -0.249 40.584 40.800 0.055 0.000 0.959 46 D HN 0.438 nan 8.370 nan 0.000 0.452 47 E N -0.104 120.136 120.200 0.066 0.000 2.107 47 E HA -0.083 4.267 4.350 0.000 0.000 0.191 47 E C 2.153 178.704 176.600 -0.082 0.000 0.982 47 E CA 0.218 56.609 56.400 -0.015 0.000 0.809 47 E CB 0.175 29.856 29.700 -0.032 0.000 0.756 47 E HN 0.208 nan 8.360 nan 0.000 0.459 48 I N 1.283 121.836 120.570 -0.027 0.000 2.315 48 I HA -0.189 3.981 4.170 0.000 0.000 0.248 48 I C 2.280 178.417 176.117 0.033 0.000 1.117 48 I CA 1.329 62.621 61.300 -0.013 0.000 1.404 48 I CB -1.277 36.829 38.000 0.176 0.000 1.071 48 I HN 0.091 nan 8.210 nan 0.000 0.419 49 T N 0.769 115.362 114.554 0.064 0.000 2.652 49 T HA -0.229 4.121 4.350 0.000 0.000 0.267 49 T C 1.757 176.466 174.700 0.015 0.000 1.039 49 T CA 2.088 64.214 62.100 0.044 0.000 1.153 49 T CB -0.466 68.425 68.868 0.038 0.000 0.863 49 T HN 0.307 nan 8.240 nan 0.000 0.428 50 N N 0.663 119.365 118.700 0.004 0.000 2.149 50 N HA -0.128 4.612 4.740 0.000 0.000 0.188 50 N C 1.789 177.288 175.510 -0.018 0.000 1.019 50 N CA 1.321 54.367 53.050 -0.007 0.000 0.857 50 N CB -0.092 38.389 38.487 -0.010 0.000 0.997 50 N HN 0.357 nan 8.380 nan 0.000 0.426 51 K N -0.153 120.224 120.400 -0.038 0.000 2.002 51 K HA -0.108 4.212 4.320 0.000 0.000 0.209 51 K C 1.665 178.251 176.600 -0.023 0.000 1.048 51 K CA 1.495 57.753 56.287 -0.048 0.000 0.930 51 K CB -0.142 32.304 32.500 -0.090 0.000 0.714 51 K HN 0.033 nan 8.250 nan 0.000 0.438 52 V N 2.044 121.952 119.914 -0.009 0.000 2.343 52 V HA -0.239 3.881 4.120 0.000 0.000 0.247 52 V C 1.956 178.051 176.094 0.001 0.000 1.051 52 V CA 1.908 64.209 62.300 0.002 0.000 1.036 52 V CB -0.726 31.106 31.823 0.016 0.000 0.654 52 V HN 0.398 nan 8.190 nan 0.000 0.451 53 N N 0.278 118.979 118.700 0.002 0.000 2.166 53 N HA -0.116 4.624 4.740 0.000 0.000 0.186 53 N C 2.118 177.628 175.510 -0.000 0.000 1.019 53 N CA 1.675 54.726 53.050 0.001 0.000 0.856 53 N CB -0.365 38.123 38.487 0.002 0.000 0.993 53 N HN 0.422 nan 8.380 nan 0.000 0.426 54 S N 0.184 115.883 115.700 -0.002 0.000 2.348 54 S HA -0.052 4.418 4.470 0.000 0.000 0.221 54 S C 2.199 176.802 174.600 0.005 0.000 1.033 54 S CA 0.833 59.033 58.200 0.001 0.000 1.010 54 S CB -0.385 62.813 63.200 -0.003 0.000 0.891 54 S HN 0.082 nan 8.310 nan 0.000 0.442 55 V N 1.873 121.789 119.914 0.004 0.000 2.453 55 V HA -0.186 3.934 4.120 0.000 0.000 0.252 55 V C 1.887 177.985 176.094 0.007 0.000 1.068 55 V CA 1.558 63.864 62.300 0.011 0.000 1.070 55 V CB -0.705 31.123 31.823 0.008 0.000 0.664 55 V HN 0.445 nan 8.190 nan 0.000 0.461 56 I N -1.040 119.529 120.570 -0.000 0.000 2.556 56 I HA -0.049 4.121 4.170 0.000 0.000 0.251 56 I C 2.549 178.660 176.117 -0.010 0.000 1.105 56 I CA 0.789 62.083 61.300 -0.009 0.000 1.436 56 I CB -0.311 37.683 38.000 -0.010 0.000 1.139 56 I HN 0.227 nan 8.210 nan 0.000 0.438 57 E N 1.478 121.676 120.200 -0.003 0.000 2.204 57 E HA -0.184 4.166 4.350 0.000 0.000 0.194 57 E C 1.670 178.270 176.600 0.001 0.000 0.989 57 E CA 0.883 57.281 56.400 -0.002 0.000 0.824 57 E CB 0.251 29.952 29.700 0.001 0.000 0.756 57 E HN 0.213 nan 8.360 nan 0.000 0.477 58 K N 0.085 120.489 120.400 0.008 0.000 2.432 58 K HA -0.009 4.311 4.320 0.000 0.000 0.196 58 K C 0.884 177.497 176.600 0.020 0.000 1.038 58 K CA 0.019 56.317 56.287 0.018 0.000 0.986 58 K CB -0.327 32.190 32.500 0.028 0.000 0.782 58 K HN 0.117 nan 8.250 nan 0.000 0.485 59 M N 2.379 121.979 119.600 -0.000 0.000 2.188 59 M HA 0.001 4.481 4.480 0.000 0.000 0.354 59 M C -0.744 175.540 176.300 -0.027 0.000 1.342 59 M CA -0.081 55.203 55.300 -0.028 0.000 1.117 59 M CB 0.026 32.576 32.600 -0.083 0.000 1.670 59 M HN 0.201 nan 8.290 nan 0.000 0.466 60 N N 1.885 120.572 118.700 -0.022 0.000 2.653 60 N HA 0.364 5.104 4.740 0.000 0.000 0.261 60 N C -1.241 174.257 175.510 -0.020 0.000 1.216 60 N CA -0.694 52.346 53.050 -0.016 0.000 0.784 60 N CB 0.675 39.163 38.487 0.001 0.000 1.327 60 N HN 0.595 nan 8.380 nan 0.000 0.539 61 T N -0.698 113.829 114.554 -0.045 0.000 2.868 61 T HA 0.258 4.608 4.350 0.000 0.000 0.292 61 T C 0.237 174.929 174.700 -0.014 0.000 1.028 61 T CA -0.631 61.434 62.100 -0.058 0.000 1.059 61 T CB 0.975 69.774 68.868 -0.114 0.000 0.991 61 T HN 0.348 nan 8.240 nan 0.000 0.531 62 Q N 0.659 120.455 119.800 -0.006 0.000 2.306 62 Q HA 0.280 4.620 4.340 0.000 0.000 0.241 62 Q C -0.695 175.342 176.000 0.062 0.000 0.948 62 Q CA -0.490 55.340 55.803 0.044 0.000 0.886 62 Q CB 0.901 29.665 28.738 0.044 0.000 1.227 62 Q HN 0.788 nan 8.270 nan 0.000 0.457 63 F N 2.537 122.480 119.950 -0.012 0.000 2.462 63 F HA 0.100 4.627 4.527 -0.000 0.000 0.360 63 F C -0.161 175.638 175.800 -0.002 0.000 1.134 63 F CA 0.034 58.028 58.000 -0.010 0.000 1.148 63 F CB 0.238 39.234 39.000 -0.007 0.000 1.147 63 F HN 0.306 nan 8.300 nan 0.000 0.550 64 T N 2.805 117.215 114.554 -0.240 0.000 2.900 64 T HA 0.731 5.081 4.350 0.000 0.000 0.295 64 T C -0.625 173.938 174.700 -0.230 0.000 1.044 64 T CA -0.926 61.107 62.100 -0.111 0.000 0.995 64 T CB 1.752 70.602 68.868 -0.031 0.000 1.072 64 T HN 0.669 nan 8.240 nan 0.000 0.473 65 A N 2.507 125.271 122.820 -0.093 0.000 2.838 65 A HA 0.640 4.960 4.320 0.000 0.000 0.337 65 A C 0.542 178.110 177.584 -0.028 0.000 1.383 65 A CA -0.767 51.220 52.037 -0.084 0.000 0.985 65 A CB -0.477 18.507 19.000 -0.027 0.000 1.157 65 A HN 1.285 nan 8.150 nan 0.000 0.497 66 V N 2.390 122.289 119.914 -0.025 0.000 3.032 66 V HA 0.526 4.646 4.120 0.000 0.000 0.307 66 V C 0.597 176.697 176.094 0.011 0.000 1.097 66 V CA 1.426 63.739 62.300 0.020 0.000 1.191 66 V CB 0.705 32.550 31.823 0.037 0.000 0.964 66 V HN 2.470 nan 8.190 nan 0.000 0.494 67 G N 4.976 113.794 108.800 0.031 0.000 3.338 67 G HA2 -0.019 3.941 3.960 0.000 0.000 0.686 67 G HA3 -0.019 3.941 3.960 0.000 0.000 0.686 67 G C -0.895 173.990 174.900 -0.025 0.000 1.053 67 G CA -0.216 44.894 45.100 0.015 0.000 0.852 67 G HN 0.973 nan 8.290 nan 0.000 0.545 68 K N 1.117 121.484 120.400 -0.055 0.000 2.378 68 K HA 0.692 5.012 4.320 0.000 0.000 0.244 68 K C -0.082 176.274 176.600 -0.406 0.000 1.039 68 K CA -0.803 55.327 56.287 -0.263 0.000 0.863 68 K CB 2.077 34.357 32.500 -0.366 0.000 1.326 68 K HN 0.654 nan 8.250 nan 0.000 0.460 69 E N 0.780 120.591 120.200 -0.650 0.000 2.199 69 E HA 0.466 4.816 4.350 0.000 0.000 0.265 69 E C -1.241 174.921 176.600 -0.731 0.000 0.882 69 E CA -0.510 55.601 56.400 -0.482 0.000 0.759 69 E CB 1.264 30.824 29.700 -0.232 0.000 1.148 69 E HN 0.218 nan 8.360 nan 0.000 0.412 70 F N 1.630 121.581 119.950 0.002 0.000 2.565 70 F HA 0.281 4.808 4.527 -0.000 0.000 0.313 70 F C 0.418 176.213 175.800 -0.007 0.000 1.091 70 F CA -1.266 56.729 58.000 -0.009 0.000 0.915 70 F CB 1.262 40.255 39.000 -0.012 0.000 1.208 70 F HN 0.382 nan 8.300 nan 0.000 0.453 71 N N 0.514 119.299 118.700 0.142 0.000 2.379 71 N HA 0.058 4.798 4.740 0.000 0.000 0.260 71 N C 1.098 176.619 175.510 0.018 0.000 1.254 71 N CA -0.285 52.798 53.050 0.054 0.000 0.958 71 N CB 0.044 38.500 38.487 -0.053 0.000 1.208 71 N HN 0.723 nan 8.380 nan 0.000 0.532 72 H N -0.938 118.166 119.070 0.056 0.000 2.489 72 H HA -0.052 4.504 4.556 0.000 0.000 0.295 72 H C 0.778 176.124 175.328 0.030 0.000 1.082 72 H CA 1.023 57.095 56.048 0.039 0.000 1.295 72 H CB -0.249 29.529 29.762 0.027 0.000 1.380 72 H HN 0.438 nan 8.280 nan 0.000 0.548 73 L N 0.883 121.886 121.223 -0.367 0.000 2.685 73 L HA 0.174 4.514 4.340 0.000 0.000 0.233 73 L C 0.342 177.150 176.870 -0.103 0.000 1.173 73 L CA 0.239 54.960 54.840 -0.198 0.000 0.961 73 L CB 0.278 42.179 42.059 -0.263 0.000 1.217 73 L HN 0.183 nan 8.230 nan 0.000 0.478 74 E N -0.674 119.487 120.200 -0.065 0.000 3.105 74 E HA 0.001 4.351 4.350 0.000 0.000 0.198 74 E C 0.977 177.501 176.600 -0.126 0.000 0.976 74 E CA -0.148 56.216 56.400 -0.060 0.000 1.219 74 E CB 0.736 30.468 29.700 0.052 0.000 1.081 74 E HN 0.002 nan 8.360 nan 0.000 0.464 75 K N 1.478 121.829 120.400 -0.080 0.000 2.209 75 K HA -0.088 4.232 4.320 0.000 0.000 0.204 75 K C 1.684 178.192 176.600 -0.152 0.000 1.048 75 K CA 1.346 57.581 56.287 -0.087 0.000 0.940 75 K CB 0.103 32.583 32.500 -0.032 0.000 0.729 75 K HN 0.060 nan 8.250 nan 0.000 0.451 76 R N 0.235 120.642 120.500 -0.154 0.000 2.061 76 R HA -0.014 4.326 4.340 0.000 0.000 0.230 76 R C 2.363 178.515 176.300 -0.247 0.000 1.140 76 R CA 1.953 57.958 56.100 -0.158 0.000 0.940 76 R CB -0.617 29.616 30.300 -0.112 0.000 0.839 76 R HN 0.392 nan 8.270 nan 0.000 0.429 77 I N -0.974 119.387 120.570 -0.348 0.000 2.454 77 I HA -0.157 4.013 4.170 0.000 0.000 0.254 77 I C 2.193 177.794 176.117 -0.860 0.000 1.156 77 I CA 1.460 62.458 61.300 -0.504 0.000 1.433 77 I CB -0.552 37.161 38.000 -0.479 0.000 1.082 77 I HN 0.231 nan 8.210 nan 0.000 0.432 78 E N 2.034 121.643 120.200 -0.985 0.000 2.077 78 E HA -0.233 4.117 4.350 0.000 0.000 0.193 78 E C 1.819 178.254 176.600 -0.276 0.000 0.989 78 E CA 1.441 57.405 56.400 -0.727 0.000 0.800 78 E CB 0.042 29.571 29.700 -0.285 0.000 0.746 78 E HN 0.532 nan 8.360 nan 0.000 0.452 79 N N 0.762 119.329 118.700 -0.221 0.000 2.300 79 N HA -0.100 4.640 4.740 0.000 0.000 0.179 79 N C 1.915 177.352 175.510 -0.122 0.000 1.016 79 N CA 0.389 53.363 53.050 -0.126 0.000 0.876 79 N CB -0.241 38.187 38.487 -0.099 0.000 0.979 79 N HN 0.246 nan 8.380 nan 0.000 0.432 80 L N 1.074 122.202 121.223 -0.158 0.000 2.012 80 L HA -0.222 4.118 4.340 0.000 0.000 0.210 80 L C 2.047 178.856 176.870 -0.102 0.000 1.073 80 L CA 1.541 56.306 54.840 -0.125 0.000 0.748 80 L CB -0.326 41.654 42.059 -0.131 0.000 0.891 80 L HN 0.139 nan 8.230 nan 0.000 0.431 81 N N 0.438 119.077 118.700 -0.101 0.000 2.104 81 N HA -0.302 4.438 4.740 0.000 0.000 0.190 81 N C 1.879 177.384 175.510 -0.009 0.000 1.024 81 N CA 1.913 54.961 53.050 -0.003 0.000 0.853 81 N CB -0.177 38.394 38.487 0.139 0.000 1.008 81 N HN 0.232 nan 8.380 nan 0.000 0.424 82 K N 0.582 120.969 120.400 -0.022 0.000 2.097 82 K HA -0.179 4.141 4.320 0.000 0.000 0.206 82 K C 2.002 178.572 176.600 -0.050 0.000 1.049 82 K CA 1.177 57.454 56.287 -0.017 0.000 0.933 82 K CB -0.138 32.352 32.500 -0.015 0.000 0.717 82 K HN 0.155 nan 8.250 nan 0.000 0.442 83 K N 0.459 120.813 120.400 -0.077 0.000 2.057 83 K HA -0.100 4.220 4.320 0.000 0.000 0.206 83 K C 1.923 178.425 176.600 -0.164 0.000 1.050 83 K CA 1.214 57.441 56.287 -0.100 0.000 0.935 83 K CB -0.088 32.353 32.500 -0.098 0.000 0.715 83 K HN 0.088 nan 8.250 nan 0.000 0.439 84 V N 1.402 121.194 119.914 -0.203 0.000 2.626 84 V HA -0.187 3.933 4.120 0.000 0.000 0.252 84 V C 1.125 176.932 176.094 -0.477 0.000 1.067 84 V CA 2.082 64.138 62.300 -0.407 0.000 1.081 84 V CB -0.259 31.369 31.823 -0.325 0.000 0.686 84 V HN 0.375 nan 8.190 nan 0.000 0.468 85 D N -0.026 120.268 120.400 -0.176 0.000 2.123 85 D HA -0.107 4.533 4.640 0.000 0.000 0.200 85 D C 1.854 178.151 176.300 -0.004 0.000 0.976 85 D CA 1.431 55.413 54.000 -0.031 0.000 0.831 85 D CB -0.280 40.538 40.800 0.031 0.000 0.974 85 D HN 0.451 nan 8.370 nan 0.000 0.469 86 D N -0.098 120.279 120.400 -0.038 0.000 2.219 86 D HA -0.037 4.603 4.640 0.000 0.000 0.205 86 D C 2.032 178.323 176.300 -0.015 0.000 0.970 86 D CA 0.832 54.827 54.000 -0.008 0.000 0.851 86 D CB -0.345 40.443 40.800 -0.021 0.000 0.943 86 D HN 0.232 nan 8.370 nan 0.000 0.488 87 G N -0.012 108.727 108.800 -0.102 0.000 2.434 87 G HA2 -0.205 3.756 3.960 0.000 0.000 0.214 87 G HA3 -0.205 3.756 3.960 0.000 0.000 0.214 87 G C 1.571 176.504 174.900 0.055 0.000 1.202 87 G CA 0.026 45.065 45.100 -0.102 0.000 0.788 87 G HN 0.270 nan 8.290 nan 0.000 0.539 88 F N 0.032 120.028 119.950 0.077 0.000 2.161 88 F HA -0.086 4.440 4.527 -0.001 0.000 0.300 88 F C 2.501 178.448 175.800 0.245 0.000 1.089 88 F CA 0.291 58.391 58.000 0.165 0.000 1.282 88 F CB -0.137 39.014 39.000 0.252 0.000 1.010 88 F HN 0.135 nan 8.300 nan 0.000 0.485 89 L N 0.582 122.009 121.223 0.340 0.000 2.046 89 L HA -0.219 4.121 4.340 0.000 0.000 0.208 89 L C 1.752 178.750 176.870 0.213 0.000 1.077 89 L CA 1.943 56.937 54.840 0.256 0.000 0.747 89 L CB -0.913 41.239 42.059 0.154 0.000 0.896 89 L HN -0.062 nan 8.230 nan 0.000 0.432 90 D N -0.532 119.955 120.400 0.144 0.000 2.149 90 D HA -0.112 4.528 4.640 0.000 0.000 0.201 90 D C 2.357 178.723 176.300 0.110 0.000 0.972 90 D CA 1.560 55.621 54.000 0.102 0.000 0.835 90 D CB -0.015 40.805 40.800 0.033 0.000 0.966 90 D HN 0.425 nan 8.370 nan 0.000 0.476 91 I N -0.449 120.165 120.570 0.074 0.000 2.142 91 I HA -0.235 3.935 4.170 0.000 0.000 0.240 91 I C 2.276 178.379 176.117 -0.024 0.000 1.078 91 I CA 1.073 62.352 61.300 -0.035 0.000 1.343 91 I CB -0.308 37.580 38.000 -0.186 0.000 1.046 91 I HN 0.077 nan 8.210 nan 0.000 0.405 92 W N 0.897 122.268 121.300 0.118 0.000 2.358 92 W HA -0.178 4.484 4.660 0.003 0.000 0.303 92 W C 2.809 179.374 176.519 0.076 0.000 1.208 92 W CA 1.247 58.639 57.345 0.078 0.000 1.274 92 W CB -0.721 28.772 29.460 0.055 0.000 1.138 92 W HN 0.008 nan 8.180 nan 0.000 0.515 93 T N -0.460 114.282 114.554 0.314 0.000 2.674 93 T HA -0.321 4.029 4.350 0.000 0.000 0.265 93 T C 1.348 176.158 174.700 0.184 0.000 1.039 93 T CA 1.736 63.962 62.100 0.211 0.000 1.150 93 T CB -0.869 68.103 68.868 0.173 0.000 0.864 93 T HN 0.150 nan 8.240 nan 0.000 0.427 94 Y N 2.555 122.895 120.300 0.067 0.000 2.145 94 Y HA -0.185 4.365 4.550 -0.001 0.000 0.286 94 Y C 2.261 178.178 175.900 0.029 0.000 1.145 94 Y CA 1.451 59.571 58.100 0.032 0.000 1.148 94 Y CB -0.469 37.994 38.460 0.006 0.000 0.981 94 Y HN 0.128 nan 8.280 nan 0.000 0.507 95 N N 0.245 119.005 118.700 0.099 0.000 2.120 95 N HA -0.165 4.575 4.740 0.000 0.000 0.188 95 N C 1.965 177.484 175.510 0.015 0.000 1.024 95 N CA 1.593 54.650 53.050 0.013 0.000 0.852 95 N CB -0.877 37.610 38.487 0.001 0.000 1.003 95 N HN 0.494 nan 8.380 nan 0.000 0.424 96 A N 1.414 124.297 122.820 0.104 0.000 1.902 96 A HA -0.130 4.190 4.320 0.000 0.000 0.217 96 A C 2.048 179.638 177.584 0.009 0.000 1.181 96 A CA 1.251 53.344 52.037 0.092 0.000 0.623 96 A CB -0.353 18.729 19.000 0.137 0.000 0.818 96 A HN 0.158 nan 8.150 nan 0.000 0.443 97 E N -0.098 120.086 120.200 -0.027 0.000 2.051 97 E HA -0.142 4.208 4.350 0.000 0.000 0.192 97 E C 2.054 178.580 176.600 -0.123 0.000 0.991 97 E CA 0.812 57.170 56.400 -0.070 0.000 0.799 97 E CB -0.393 29.258 29.700 -0.081 0.000 0.748 97 E HN 0.463 nan 8.360 nan 0.000 0.449 98 L N 0.601 121.691 121.223 -0.221 0.000 2.093 98 L HA -0.142 4.198 4.340 0.000 0.000 0.208 98 L C 2.581 179.384 176.870 -0.112 0.000 1.085 98 L CA 0.831 55.537 54.840 -0.223 0.000 0.755 98 L CB -0.881 40.961 42.059 -0.362 0.000 0.904 98 L HN 0.180 nan 8.230 nan 0.000 0.435 99 L N -0.449 120.730 121.223 -0.074 0.000 2.012 99 L HA -0.177 4.163 4.340 0.000 0.000 0.210 99 L C 2.467 179.321 176.870 -0.026 0.000 1.073 99 L CA 1.606 56.428 54.840 -0.031 0.000 0.748 99 L CB -0.549 41.513 42.059 0.005 0.000 0.891 99 L HN -0.065 nan 8.230 nan 0.000 0.431 100 V N -0.361 119.538 119.914 -0.025 0.000 2.295 100 V HA -0.310 3.810 4.120 0.000 0.000 0.246 100 V C 2.565 178.643 176.094 -0.026 0.000 1.049 100 V CA 2.007 64.295 62.300 -0.020 0.000 1.024 100 V CB -0.561 31.253 31.823 -0.016 0.000 0.648 100 V HN 0.432 nan 8.190 nan 0.000 0.447 101 L N -0.990 120.210 121.223 -0.039 0.000 1.970 101 L HA -0.232 4.108 4.340 0.000 0.000 0.212 101 L C 2.520 179.371 176.870 -0.031 0.000 1.071 101 L CA 1.405 56.222 54.840 -0.038 0.000 0.751 101 L CB -0.788 41.239 42.059 -0.054 0.000 0.889 101 L HN 0.286 nan 8.230 nan 0.000 0.432 102 L N -0.242 120.960 121.223 -0.036 0.000 2.013 102 L HA -0.229 4.111 4.340 0.000 0.000 0.212 102 L C 2.732 179.593 176.870 -0.015 0.000 1.073 102 L CA 1.741 56.566 54.840 -0.025 0.000 0.753 102 L CB -0.939 41.103 42.059 -0.028 0.000 0.890 102 L HN 0.244 nan 8.230 nan 0.000 0.432 103 E N -0.665 119.525 120.200 -0.017 0.000 2.106 103 E HA -0.146 4.204 4.350 0.000 0.000 0.192 103 E C 2.025 178.618 176.600 -0.011 0.000 0.984 103 E CA 0.686 57.078 56.400 -0.015 0.000 0.806 103 E CB -0.410 29.280 29.700 -0.017 0.000 0.750 103 E HN 0.475 nan 8.360 nan 0.000 0.458 104 N N 1.150 119.844 118.700 -0.010 0.000 2.120 104 N HA -0.181 4.559 4.740 0.000 0.000 0.188 104 N C 1.777 177.291 175.510 0.006 0.000 1.024 104 N CA 1.162 54.209 53.050 -0.004 0.000 0.852 104 N CB -0.294 38.187 38.487 -0.010 0.000 1.003 104 N HN 0.162 nan 8.380 nan 0.000 0.424 105 E N 1.371 121.572 120.200 0.002 0.000 2.085 105 E HA -0.077 4.273 4.350 0.000 0.000 0.194 105 E C 1.799 178.417 176.600 0.030 0.000 0.994 105 E CA 1.274 57.680 56.400 0.010 0.000 0.801 105 E CB -0.009 29.691 29.700 -0.000 0.000 0.743 105 E HN 0.282 nan 8.360 nan 0.000 0.453 106 R N -0.697 119.819 120.500 0.027 0.000 2.092 106 R HA -0.026 4.314 4.340 0.000 0.000 0.231 106 R C 2.380 178.718 176.300 0.063 0.000 1.119 106 R CA 1.624 57.751 56.100 0.046 0.000 0.970 106 R CB -0.419 29.894 30.300 0.022 0.000 0.864 106 R HN 0.201 nan 8.270 nan 0.000 0.440 107 T N 1.778 116.350 114.554 0.030 0.000 2.777 107 T HA -0.055 4.295 4.350 0.000 0.000 0.266 107 T C 1.914 176.692 174.700 0.129 0.000 1.040 107 T CA 0.959 63.075 62.100 0.027 0.000 1.141 107 T CB -0.090 68.785 68.868 0.012 0.000 0.868 107 T HN 0.123 nan 8.240 nan 0.000 0.444 108 L N 0.843 122.136 121.223 0.116 0.000 2.056 108 L HA -0.094 4.246 4.340 0.000 0.000 0.207 108 L C 2.426 179.375 176.870 0.132 0.000 1.078 108 L CA 1.155 56.069 54.840 0.124 0.000 0.749 108 L CB -0.605 41.484 42.059 0.050 0.000 0.901 108 L HN 0.153 nan 8.230 nan 0.000 0.433 109 D N -0.835 119.646 120.400 0.137 0.000 2.178 109 D HA -0.219 4.421 4.640 0.000 0.000 0.201 109 D C 1.858 178.269 176.300 0.185 0.000 0.980 109 D CA 1.075 55.202 54.000 0.212 0.000 0.842 109 D CB -0.129 40.801 40.800 0.217 0.000 0.948 109 D HN 0.327 nan 8.370 nan 0.000 0.472 110 Y N 1.208 121.496 120.300 -0.020 0.000 2.145 110 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 110 Y C 2.408 178.175 175.900 -0.222 0.000 1.145 110 Y CA 1.757 59.765 58.100 -0.153 0.000 1.148 110 Y CB -0.215 38.112 38.460 -0.222 0.000 0.981 110 Y HN 0.091 nan 8.280 nan 0.000 0.507 111 H N -0.692 118.362 119.070 -0.027 0.000 2.326 111 H HA -0.147 4.409 4.556 0.000 0.000 0.301 111 H C 1.891 177.102 175.328 -0.195 0.000 1.081 111 H CA 1.716 57.715 56.048 -0.081 0.000 1.334 111 H CB -0.618 29.135 29.762 -0.016 0.000 1.385 111 H HN 0.418 nan 8.280 nan 0.000 0.504 112 D N 0.397 120.790 120.400 -0.010 0.000 2.133 112 D HA -0.156 4.484 4.640 0.000 0.000 0.195 112 D C 2.442 178.574 176.300 -0.280 0.000 0.997 112 D CA 1.554 55.511 54.000 -0.071 0.000 0.840 112 D CB -0.133 40.713 40.800 0.077 0.000 0.947 112 D HN 0.205 nan 8.370 nan 0.000 0.452 113 S N -0.486 114.869 115.700 -0.576 0.000 2.356 113 S HA -0.168 4.302 4.470 0.000 0.000 0.223 113 S C 1.826 175.990 174.600 -0.725 0.000 1.032 113 S CA 1.406 58.920 58.200 -1.142 0.000 1.005 113 S CB -0.384 61.993 63.200 -1.373 0.000 0.867 113 S HN 0.247 nan 8.310 nan 0.000 0.449 114 N N 1.225 119.496 118.700 -0.715 0.000 2.149 114 N HA -0.069 4.671 4.740 0.000 0.000 0.188 114 N C 1.804 176.938 175.510 -0.626 0.000 1.019 114 N CA 1.389 53.990 53.050 -0.749 0.000 0.857 114 N CB -0.948 36.873 38.487 -1.110 0.000 0.997 114 N HN 0.328 nan 8.380 nan 0.000 0.426 115 V N 1.481 121.087 119.914 -0.513 0.000 2.237 115 V HA -0.248 3.872 4.120 0.000 0.000 0.245 115 V C 2.445 178.475 176.094 -0.107 0.000 1.046 115 V CA 1.738 63.880 62.300 -0.264 0.000 1.007 115 V CB -0.554 31.166 31.823 -0.171 0.000 0.638 115 V HN 0.271 nan 8.190 nan 0.000 0.445 116 K N 0.899 121.230 120.400 -0.115 0.000 2.089 116 K HA -0.246 4.074 4.320 0.000 0.000 0.210 116 K C 1.838 178.482 176.600 0.073 0.000 1.048 116 K CA 2.226 58.540 56.287 0.044 0.000 0.926 116 K CB -0.424 32.084 32.500 0.013 0.000 0.714 116 K HN 0.448 nan 8.250 nan 0.000 0.448 117 N N 0.204 118.850 118.700 -0.090 0.000 2.188 117 N HA -0.129 4.611 4.740 0.000 0.000 0.184 117 N C 1.531 177.037 175.510 -0.007 0.000 1.018 117 N CA 1.046 54.056 53.050 -0.067 0.000 0.858 117 N CB -0.322 38.063 38.487 -0.170 0.000 0.989 117 N HN 0.131 nan 8.380 nan 0.000 0.426 118 L N 0.094 121.300 121.223 -0.028 0.000 2.046 118 L HA -0.120 4.220 4.340 0.000 0.000 0.208 118 L C 2.103 179.055 176.870 0.137 0.000 1.077 118 L CA 1.411 56.269 54.840 0.029 0.000 0.747 118 L CB -0.947 41.088 42.059 -0.040 0.000 0.896 118 L HN 0.194 nan 8.230 nan 0.000 0.432 119 Y N 0.069 120.423 120.300 0.089 0.000 2.114 119 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 119 Y C 2.516 178.501 175.900 0.142 0.000 1.143 119 Y CA 1.983 60.204 58.100 0.202 0.000 1.135 119 Y CB 0.004 38.634 38.460 0.283 0.000 0.980 119 Y HN 0.205 nan 8.280 nan 0.000 0.499 120 E N 0.647 121.005 120.200 0.264 0.000 2.077 120 E HA -0.251 4.099 4.350 0.000 0.000 0.193 120 E C 2.153 178.735 176.600 -0.031 0.000 0.989 120 E CA 1.388 57.861 56.400 0.120 0.000 0.800 120 E CB -0.328 29.457 29.700 0.142 0.000 0.746 120 E HN 0.499 nan 8.360 nan 0.000 0.452 121 K N 0.722 121.112 120.400 -0.016 0.000 2.147 121 K HA -0.111 4.209 4.320 0.000 0.000 0.205 121 K C 2.065 178.595 176.600 -0.117 0.000 1.049 121 K CA 0.962 57.224 56.287 -0.041 0.000 0.936 121 K CB 0.140 32.642 32.500 0.003 0.000 0.722 121 K HN -0.069 nan 8.250 nan 0.000 0.446 122 V N 0.971 120.774 119.914 -0.184 0.000 2.407 122 V HA -0.147 3.973 4.120 0.000 0.000 0.245 122 V C 2.524 178.264 176.094 -0.589 0.000 1.041 122 V CA 1.560 63.645 62.300 -0.359 0.000 1.040 122 V CB -0.456 31.135 31.823 -0.387 0.000 0.671 122 V HN 0.369 nan 8.190 nan 0.000 0.455 123 R N 0.942 121.055 120.500 -0.644 0.000 2.073 123 R HA -0.128 4.212 4.340 0.000 0.000 0.234 123 R C 2.137 178.252 176.300 -0.308 0.000 1.134 123 R CA 1.841 57.583 56.100 -0.596 0.000 0.952 123 R CB -0.375 29.731 30.300 -0.324 0.000 0.850 123 R HN 0.626 nan 8.270 nan 0.000 0.433 124 S N -0.102 115.479 115.700 -0.197 0.000 2.851 124 S HA -0.061 4.409 4.470 0.000 0.000 0.227 124 S C 1.140 175.654 174.600 -0.143 0.000 0.958 124 S CA 0.568 58.693 58.200 -0.125 0.000 0.990 124 S CB 0.254 63.412 63.200 -0.070 0.000 0.790 124 S HN 0.605 nan 8.310 nan 0.000 0.509 125 Q N 0.341 120.009 119.800 -0.221 0.000 2.063 125 Q HA 0.288 4.628 4.340 0.000 0.000 0.234 125 Q C -0.468 175.303 176.000 -0.383 0.000 0.748 125 Q CA -0.287 55.385 55.803 -0.219 0.000 0.915 125 Q CB 0.195 28.819 28.738 -0.190 0.000 1.188 125 Q HN 0.626 nan 8.270 nan 0.000 0.456 126 L N 0.690 121.639 121.223 -0.455 0.000 2.345 126 L HA 0.647 4.987 4.340 0.000 0.000 0.274 126 L C -0.227 176.513 176.870 -0.216 0.000 0.999 126 L CA -0.865 53.749 54.840 -0.377 0.000 0.849 126 L CB 1.742 43.517 42.059 -0.473 0.000 1.220 126 L HN -0.128 nan 8.230 nan 0.000 0.422 127 K N 1.173 121.527 120.400 -0.077 0.000 2.139 127 K HA 0.221 4.541 4.320 0.000 0.000 0.217 127 K C 1.263 177.899 176.600 0.059 0.000 1.025 127 K CA 0.418 56.692 56.287 -0.021 0.000 0.947 127 K CB -0.014 32.480 32.500 -0.010 0.000 0.897 127 K HN 0.467 nan 8.250 nan 0.000 0.457 128 N N 1.231 120.019 118.700 0.146 0.000 2.354 128 N HA -0.041 4.699 4.740 0.000 0.000 0.179 128 N C 0.864 176.522 175.510 0.247 0.000 1.021 128 N CA 0.776 53.972 53.050 0.243 0.000 0.887 128 N CB -0.260 38.473 38.487 0.410 0.000 0.974 128 N HN 0.272 nan 8.380 nan 0.000 0.437 129 N N 0.422 119.230 118.700 0.180 0.000 2.609 129 N HA 0.065 4.805 4.740 0.000 0.000 0.190 129 N C 0.226 175.812 175.510 0.126 0.000 1.157 129 N CA 0.026 53.165 53.050 0.149 0.000 0.918 129 N CB 0.276 38.804 38.487 0.067 0.000 0.978 129 N HN 0.157 nan 8.380 nan 0.000 0.448 130 A N 0.875 123.671 122.820 -0.040 0.000 2.566 130 A HA 0.483 4.803 4.320 0.000 0.000 0.290 130 A C -1.545 175.865 177.584 -0.290 0.000 1.071 130 A CA -0.957 50.846 52.037 -0.391 0.000 0.658 130 A CB 1.239 19.964 19.000 -0.458 0.000 1.285 130 A HN 0.161 nan 8.150 nan 0.000 0.427 131 K N 0.631 120.814 120.400 -0.362 0.000 2.375 131 K HA 0.699 5.019 4.320 0.000 0.000 0.249 131 K C -0.919 175.647 176.600 -0.056 0.000 0.942 131 K CA -0.610 55.610 56.287 -0.111 0.000 0.806 131 K CB 2.109 34.568 32.500 -0.069 0.000 1.227 131 K HN 0.610 nan 8.250 nan 0.000 0.430 132 E N 2.179 122.355 120.200 -0.040 0.000 2.354 132 E HA 0.068 4.418 4.350 0.000 0.000 0.269 132 E C 0.476 176.959 176.600 -0.195 0.000 1.036 132 E CA -0.491 55.760 56.400 -0.249 0.000 0.876 132 E CB 0.791 30.375 29.700 -0.193 0.000 1.009 132 E HN 0.475 nan 8.360 nan 0.000 0.416 133 I N 1.241 121.664 120.570 -0.246 0.000 2.867 133 I HA 0.045 4.215 4.170 0.000 0.000 0.265 133 I C 1.570 177.621 176.117 -0.110 0.000 1.162 133 I CA 1.174 62.397 61.300 -0.128 0.000 1.471 133 I CB -0.612 37.336 38.000 -0.086 0.000 1.123 133 I HN 0.887 nan 8.210 nan 0.000 0.440 134 G N 1.312 110.015 108.800 -0.163 0.000 2.253 134 G HA2 -0.251 3.709 3.960 0.000 0.000 0.209 134 G HA3 -0.251 3.709 3.960 0.000 0.000 0.209 134 G C 0.711 175.571 174.900 -0.066 0.000 0.997 134 G CA 0.243 45.260 45.100 -0.139 0.000 0.640 134 G HN 0.286 nan 8.290 nan 0.000 0.496 135 N N 1.279 119.971 118.700 -0.014 0.000 2.327 135 N HA 0.414 5.154 4.740 0.000 0.000 0.231 135 N C 1.626 177.226 175.510 0.150 0.000 1.130 135 N CA 1.059 54.159 53.050 0.083 0.000 0.845 135 N CB -0.467 38.068 38.487 0.081 0.000 1.073 135 N HN 1.503 nan 8.380 nan 0.000 0.496 136 G N -0.606 108.270 108.800 0.127 0.000 2.162 136 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 136 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 136 G C 0.068 175.139 174.900 0.284 0.000 0.976 136 G CA 0.402 45.678 45.100 0.293 0.000 0.655 136 G HN 0.448 nan 8.290 nan 0.000 0.533 137 C N -0.539 118.773 119.300 0.020 0.000 2.667 137 C HA 0.891 5.351 4.460 0.000 0.000 0.323 137 C C -0.395 174.394 174.990 -0.335 0.000 1.214 137 C CA -0.887 58.152 59.018 0.034 0.000 1.721 137 C CB 1.101 28.933 27.740 0.153 0.000 2.275 137 C HN 0.306 nan 8.230 nan 0.000 0.491 138 F N 1.066 120.979 119.950 -0.062 0.000 2.540 138 F HA 0.477 5.004 4.527 -0.000 0.000 0.317 138 F C 0.062 175.655 175.800 -0.346 0.000 1.104 138 F CA -0.611 57.246 58.000 -0.238 0.000 0.913 138 F CB 1.130 39.900 39.000 -0.385 0.000 1.170 138 F HN 0.520 nan 8.300 nan 0.000 0.450 139 E N 3.048 123.137 120.200 -0.185 0.000 2.134 139 E HA 0.396 4.746 4.350 0.000 0.000 0.278 139 E C -1.307 175.060 176.600 -0.389 0.000 0.959 139 E CA -0.560 55.710 56.400 -0.216 0.000 0.783 139 E CB 0.771 30.391 29.700 -0.133 0.000 1.095 139 E HN 0.437 nan 8.360 nan 0.000 0.399 140 F N 3.395 123.282 119.950 -0.105 0.000 2.484 140 F HA 0.102 4.629 4.527 0.000 0.000 0.360 140 F C 0.651 176.396 175.800 -0.091 0.000 1.101 140 F CA 0.050 58.005 58.000 -0.074 0.000 1.251 140 F CB 0.506 39.523 39.000 0.028 0.000 1.132 140 F HN 0.645 nan 8.300 nan 0.000 0.570 141 Y N -0.319 120.153 120.300 0.288 0.000 2.500 141 Y HA 0.005 4.555 4.550 -0.000 0.000 0.270 141 Y C 0.527 176.541 175.900 0.190 0.000 1.134 141 Y CA -0.296 57.898 58.100 0.156 0.000 1.293 141 Y CB 0.026 38.508 38.460 0.037 0.000 1.063 141 Y HN 0.544 nan 8.280 nan 0.000 0.534 142 H N -1.349 117.868 119.070 0.246 0.000 2.587 142 H HA 0.348 4.904 4.556 0.000 0.000 0.325 142 H C -0.572 174.785 175.328 0.048 0.000 1.012 142 H CA -1.259 54.869 56.048 0.133 0.000 1.213 142 H CB 0.755 30.598 29.762 0.134 0.000 1.431 142 H HN -0.286 nan 8.280 nan 0.000 0.492 143 K N 3.820 124.111 120.400 -0.182 0.000 2.404 143 K HA -0.070 4.250 4.320 0.000 0.000 0.271 143 K C -0.650 175.617 176.600 -0.556 0.000 1.130 143 K CA 0.173 56.293 56.287 -0.278 0.000 1.181 143 K CB -0.124 32.289 32.500 -0.145 0.000 0.840 143 K HN 0.639 nan 8.250 nan 0.000 0.483 144 c N 6.439 124.651 118.600 -0.647 0.000 2.301 144 c HA 0.153 4.723 4.570 0.000 0.000 0.313 144 c C 0.310 174.136 174.090 -0.439 0.000 1.121 144 c CA -0.961 54.918 56.329 -0.750 0.000 1.507 144 c CB -1.007 40.679 42.510 -1.374 0.000 1.975 144 c HN 0.819 nan 8.230 nan 0.000 0.425 145 D N 3.138 123.360 120.400 -0.297 0.000 2.348 145 D HA 0.024 4.664 4.640 0.000 0.000 0.272 145 D C 0.994 177.179 176.300 -0.192 0.000 1.237 145 D CA -0.369 53.513 54.000 -0.196 0.000 1.042 145 D CB 0.204 40.916 40.800 -0.146 0.000 1.117 145 D HN 0.611 nan 8.370 nan 0.000 0.548 146 N N -1.186 117.418 118.700 -0.160 0.000 2.120 146 N HA -0.151 4.589 4.740 0.000 0.000 0.188 146 N C 1.646 177.057 175.510 -0.164 0.000 1.024 146 N CA 1.770 54.707 53.050 -0.189 0.000 0.852 146 N CB -0.185 38.202 38.487 -0.168 0.000 1.003 146 N HN 0.644 nan 8.380 nan 0.000 0.424 147 T N -2.246 112.229 114.554 -0.131 0.000 3.085 147 T HA -0.014 4.336 4.350 0.000 0.000 0.263 147 T C 2.121 176.758 174.700 -0.105 0.000 1.127 147 T CA 0.201 62.237 62.100 -0.106 0.000 1.103 147 T CB -0.484 68.331 68.868 -0.088 0.000 0.921 147 T HN 0.318 nan 8.240 nan 0.000 0.510 148 c N 1.282 119.802 118.600 -0.133 0.000 2.500 148 c HA 0.201 4.771 4.570 0.000 0.000 0.279 148 c C 2.629 176.675 174.090 -0.074 0.000 1.288 148 c CA 0.162 56.419 56.329 -0.121 0.000 1.710 148 c CB -1.156 41.223 42.510 -0.219 0.000 2.052 148 c HN 0.487 nan 8.230 nan 0.000 0.488 149 M N 0.745 120.261 119.600 -0.139 0.000 2.260 149 M HA -0.133 4.347 4.480 0.000 0.000 0.261 149 M C 1.809 178.048 176.300 -0.102 0.000 1.066 149 M CA 1.642 56.874 55.300 -0.113 0.000 1.082 149 M CB -1.469 31.027 32.600 -0.172 0.000 1.388 149 M HN 0.505 nan 8.290 nan 0.000 0.419 150 E N 0.365 120.508 120.200 -0.095 0.000 2.076 150 E HA -0.089 4.261 4.350 0.000 0.000 0.190 150 E C 2.021 178.604 176.600 -0.028 0.000 0.979 150 E CA 1.561 57.914 56.400 -0.079 0.000 0.807 150 E CB -0.019 29.638 29.700 -0.072 0.000 0.761 150 E HN 0.557 nan 8.360 nan 0.000 0.454 151 S N -0.549 115.158 115.700 0.012 0.000 2.420 151 S HA -0.174 4.296 4.470 0.000 0.000 0.237 151 S C 1.980 176.676 174.600 0.161 0.000 1.023 151 S CA 1.353 59.595 58.200 0.071 0.000 0.991 151 S CB -0.542 62.678 63.200 0.033 0.000 0.792 151 S HN 0.101 nan 8.310 nan 0.000 0.488 152 V N 1.824 121.825 119.914 0.144 0.000 2.346 152 V HA -0.056 4.064 4.120 0.000 0.000 0.244 152 V C 2.672 178.736 176.094 -0.049 0.000 1.037 152 V CA 1.681 64.016 62.300 0.057 0.000 1.029 152 V CB -0.693 31.130 31.823 -0.001 0.000 0.663 152 V HN 0.439 nan 8.190 nan 0.000 0.454 153 K N 0.825 121.137 120.400 -0.147 0.000 1.985 153 K HA -0.172 4.148 4.320 0.000 0.000 0.210 153 K C 1.948 178.552 176.600 0.008 0.000 1.047 153 K CA 1.999 58.193 56.287 -0.155 0.000 0.932 153 K CB -0.430 31.932 32.500 -0.231 0.000 0.716 153 K HN 0.418 nan 8.250 nan 0.000 0.439 154 N N -0.332 118.374 118.700 0.009 0.000 2.430 154 N HA -0.113 4.627 4.740 0.000 0.000 0.186 154 N C 0.935 176.474 175.510 0.049 0.000 1.032 154 N CA 1.070 54.141 53.050 0.034 0.000 0.893 154 N CB 0.030 38.530 38.487 0.022 0.000 0.957 154 N HN 0.468 nan 8.380 nan 0.000 0.442 155 G N -0.500 108.333 108.800 0.055 0.000 2.184 155 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 155 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 155 G C 0.292 175.243 174.900 0.085 0.000 0.975 155 G CA 0.816 45.954 45.100 0.064 0.000 0.642 155 G HN 0.471 nan 8.290 nan 0.000 0.536 156 T N -1.758 112.847 114.554 0.086 0.000 3.281 156 T HA 0.538 4.888 4.350 0.000 0.000 0.359 156 T C -0.485 174.286 174.700 0.117 0.000 1.459 156 T CA -0.626 61.524 62.100 0.083 0.000 1.114 156 T CB 0.701 69.593 68.868 0.041 0.000 1.162 156 T HN 0.626 nan 8.240 nan 0.000 0.665 157 Y N 2.406 122.722 120.300 0.028 0.000 2.345 157 Y HA 0.403 4.954 4.550 0.000 0.000 0.331 157 Y C -0.225 175.712 175.900 0.062 0.000 0.959 157 Y CA -1.333 56.789 58.100 0.038 0.000 1.204 157 Y CB 1.147 39.632 38.460 0.042 0.000 1.135 157 Y HN 0.642 nan 8.280 nan 0.000 0.477 158 D N 4.726 124.929 120.400 -0.329 0.000 2.346 158 D HA -0.034 4.606 4.640 0.000 0.000 0.260 158 D C 0.602 176.679 176.300 -0.373 0.000 1.252 158 D CA -0.003 53.825 54.000 -0.287 0.000 0.895 158 D CB 0.437 41.057 40.800 -0.300 0.000 1.097 158 D HN 0.624 nan 8.370 nan 0.000 0.489 159 Y N 2.320 122.627 120.300 0.012 0.000 2.337 159 Y HA 0.252 4.803 4.550 0.000 0.000 0.293 159 Y C -1.506 174.432 175.900 0.063 0.000 1.123 159 Y CA -0.611 57.591 58.100 0.170 0.000 1.201 159 Y CB -1.755 36.820 38.460 0.193 0.000 1.011 159 Y HN 0.276 nan 8.280 nan 0.000 0.545 160 P HA 0.113 nan 4.420 nan 0.000 0.241 160 P C -0.659 176.568 177.300 -0.122 0.000 1.760 160 P CA 0.395 63.313 63.100 -0.303 0.000 1.081 160 P CB 0.057 31.469 31.700 -0.481 0.000 1.975 161 K N 1.637 122.027 120.400 -0.016 0.000 3.309 161 K HA 0.199 4.519 4.320 0.000 0.000 0.187 161 K C -0.193 176.469 176.600 0.104 0.000 1.085 161 K CA -0.804 55.493 56.287 0.016 0.000 0.867 161 K CB -0.028 32.458 32.500 -0.023 0.000 0.846 161 K HN 0.180 nan 8.250 nan 0.000 0.522 162 Y N 0.000 120.313 120.300 0.021 0.000 2.660 162 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 162 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 162 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758