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 1q81_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 R N 0.912 121.450 120.500 0.063 0.000 2.585 2 R HA 0.346 4.686 4.340 0.000 0.000 0.275 2 R C 0.748 177.124 176.300 0.126 0.000 1.018 2 R CA 0.767 56.908 56.100 0.069 0.000 1.072 2 R CB 0.408 30.735 30.300 0.045 0.000 0.953 2 R HN 0.892 nan 8.270 nan 0.000 0.419 3 S N 1.526 117.295 115.700 0.114 0.000 2.601 3 S HA 0.251 4.721 4.470 0.000 0.000 0.271 3 S C 1.266 175.955 174.600 0.148 0.000 1.305 3 S CA -0.349 57.919 58.200 0.113 0.000 1.022 3 S CB 1.855 65.171 63.200 0.193 0.000 0.940 3 S HN 0.676 nan 8.310 nan 0.000 0.525 4 A N 1.676 124.474 122.820 -0.036 0.000 1.978 4 A HA -0.028 4.292 4.320 0.000 0.000 0.220 4 A C 1.725 179.360 177.584 0.085 0.000 1.170 4 A CA 1.427 53.447 52.037 -0.028 0.000 0.636 4 A CB -1.387 17.448 19.000 -0.275 0.000 0.810 4 A HN 0.953 nan 8.150 nan 0.000 0.448 5 Y N 1.003 121.389 120.300 0.144 0.000 2.128 5 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 5 Y C 3.076 179.035 175.900 0.098 0.000 1.154 5 Y CA 1.474 59.632 58.100 0.097 0.000 1.149 5 Y CB -0.498 37.991 38.460 0.049 0.000 0.976 5 Y HN 0.495 nan 8.280 nan 0.000 0.505 6 S N -0.350 115.486 115.700 0.226 0.000 2.461 6 S HA -0.294 4.176 4.470 0.000 0.000 0.246 6 S C 1.426 175.973 174.600 -0.088 0.000 1.007 6 S CA 1.620 59.837 58.200 0.029 0.000 0.976 6 S CB -0.939 62.210 63.200 -0.084 0.000 0.763 6 S HN 0.542 nan 8.310 nan 0.000 0.508 7 Y N 0.892 121.230 120.300 0.064 0.000 2.397 7 Y HA 0.359 4.909 4.550 0.000 0.000 0.292 7 Y C 2.261 178.208 175.900 0.079 0.000 1.115 7 Y CA 0.229 58.359 58.100 0.049 0.000 1.208 7 Y CB -0.207 38.266 38.460 0.021 0.000 1.046 7 Y HN 0.239 nan 8.280 nan 0.000 0.552 8 I N -0.186 120.540 120.570 0.260 0.000 2.133 8 I HA -0.315 3.855 4.170 0.000 0.000 0.238 8 I C 2.598 178.871 176.117 0.259 0.000 1.074 8 I CA 1.459 62.912 61.300 0.255 0.000 1.342 8 I CB -0.440 37.697 38.000 0.227 0.000 1.053 8 I HN 0.085 nan 8.210 nan 0.000 0.404 9 R N 1.152 121.754 120.500 0.170 0.000 2.112 9 R HA -0.290 4.050 4.340 0.000 0.000 0.242 9 R C 2.279 178.659 176.300 0.134 0.000 1.137 9 R CA 2.302 58.477 56.100 0.125 0.000 0.944 9 R CB -0.261 30.072 30.300 0.055 0.000 0.857 9 R HN 0.172 nan 8.270 nan 0.000 0.435 10 E N -0.126 120.116 120.200 0.069 0.000 2.130 10 E HA -0.164 4.186 4.350 0.000 0.000 0.196 10 E C 1.603 178.233 176.600 0.050 0.000 0.998 10 E CA 1.735 58.151 56.400 0.026 0.000 0.806 10 E CB -0.204 29.462 29.700 -0.057 0.000 0.738 10 E HN 0.514 nan 8.360 nan 0.000 0.459 11 A N -1.123 121.745 122.820 0.080 0.000 2.016 11 A HA -0.076 4.244 4.320 0.000 0.000 0.217 11 A C 1.584 179.114 177.584 -0.090 0.000 1.162 11 A CA 0.746 52.776 52.037 -0.011 0.000 0.662 11 A CB -0.785 18.199 19.000 -0.027 0.000 0.812 11 A HN 0.416 nan 8.150 nan 0.000 0.450 12 W N 0.363 121.670 121.300 0.011 0.000 3.292 12 W HA 0.210 4.870 4.660 -0.000 0.000 0.263 12 W C 1.800 178.326 176.519 0.012 0.000 1.318 12 W CA 0.341 57.695 57.345 0.014 0.000 1.663 12 W CB 0.269 29.734 29.460 0.009 0.000 1.114 12 W HN 0.246 nan 8.180 nan 0.000 0.706 13 K N 0.096 120.581 120.400 0.141 0.000 2.186 13 K HA 0.059 4.379 4.320 0.000 0.000 0.202 13 K C 0.673 177.304 176.600 0.052 0.000 1.052 13 K CA 0.805 57.149 56.287 0.095 0.000 0.965 13 K CB 0.117 32.649 32.500 0.054 0.000 0.746 13 K HN -0.046 nan 8.250 nan 0.000 0.457 14 R N 1.006 121.504 120.500 -0.004 0.000 2.651 14 R HA 0.144 4.484 4.340 0.000 0.000 0.282 14 R C -2.272 173.959 176.300 -0.114 0.000 1.565 14 R CA -1.169 54.910 56.100 -0.035 0.000 1.661 14 R CB 1.046 31.324 30.300 -0.035 0.000 1.189 14 R HN 0.030 nan 8.270 nan 0.000 0.621 15 P HA -0.163 nan 4.420 nan 0.000 0.223 15 P C 0.184 177.348 177.300 -0.227 0.000 1.144 15 P CA 1.111 64.013 63.100 -0.329 0.000 0.783 15 P CB 0.339 31.870 31.700 -0.281 0.000 0.771 16 K N -0.549 119.780 120.400 -0.117 0.000 2.397 16 K HA 0.139 4.459 4.320 0.000 0.000 0.202 16 K C 0.493 177.041 176.600 -0.087 0.000 1.022 16 K CA 0.024 56.262 56.287 -0.081 0.000 1.141 16 K CB 0.468 32.950 32.500 -0.030 0.000 0.857 16 K HN 0.223 nan 8.250 nan 0.000 0.514 17 E N 0.054 120.188 120.200 -0.110 0.000 2.281 17 E HA 0.324 4.674 4.350 0.000 0.000 0.262 17 E C 0.691 177.221 176.600 -0.117 0.000 0.933 17 E CA -0.370 55.973 56.400 -0.096 0.000 0.809 17 E CB 1.473 31.129 29.700 -0.075 0.000 1.242 17 E HN 0.167 nan 8.360 nan 0.000 0.418 18 G N 1.638 110.380 108.800 -0.097 0.000 2.602 18 G HA2 -0.413 3.547 3.960 0.000 0.000 0.306 18 G HA3 -0.413 3.547 3.960 0.000 0.000 0.306 18 G C 0.862 175.687 174.900 -0.124 0.000 1.301 18 G CA 1.016 46.057 45.100 -0.098 0.000 0.974 18 G HN 0.583 nan 8.290 nan 0.000 0.547 19 Q N -0.718 119.010 119.800 -0.120 0.000 2.046 19 Q HA 0.051 4.391 4.340 0.000 0.000 0.200 19 Q C 2.827 178.717 176.000 -0.183 0.000 0.975 19 Q CA 1.392 57.112 55.803 -0.137 0.000 0.836 19 Q CB -0.040 28.637 28.738 -0.103 0.000 0.896 19 Q HN 0.591 nan 8.270 nan 0.000 0.428 20 I N 0.672 121.115 120.570 -0.211 0.000 2.335 20 I HA -0.306 3.864 4.170 0.000 0.000 0.251 20 I C 2.109 178.049 176.117 -0.296 0.000 1.129 20 I CA 1.025 62.142 61.300 -0.305 0.000 1.402 20 I CB -0.130 37.572 38.000 -0.498 0.000 1.069 20 I HN 0.167 nan 8.210 nan 0.000 0.424 21 A N 0.148 122.826 122.820 -0.237 0.000 1.908 21 A HA -0.312 4.008 4.320 0.000 0.000 0.218 21 A C 2.272 179.766 177.584 -0.150 0.000 1.181 21 A CA 2.157 54.086 52.037 -0.180 0.000 0.627 21 A CB -0.673 18.241 19.000 -0.143 0.000 0.818 21 A HN 0.643 nan 8.150 nan 0.000 0.445 22 E N -0.502 119.583 120.200 -0.191 0.000 2.216 22 E HA -0.020 4.330 4.350 0.000 0.000 0.192 22 E C 1.886 178.268 176.600 -0.363 0.000 0.988 22 E CA 0.336 56.597 56.400 -0.231 0.000 0.834 22 E CB -0.139 29.395 29.700 -0.275 0.000 0.772 22 E HN 0.627 nan 8.360 nan 0.000 0.479 23 L N 0.212 121.236 121.223 -0.333 0.000 2.017 23 L HA -0.208 4.132 4.340 0.000 0.000 0.208 23 L C 2.578 179.300 176.870 -0.247 0.000 1.073 23 L CA 0.811 55.462 54.840 -0.315 0.000 0.745 23 L CB -0.383 41.554 42.059 -0.203 0.000 0.894 23 L HN 0.314 nan 8.230 nan 0.000 0.432 24 M N -1.123 118.335 119.600 -0.238 0.000 2.082 24 M HA -0.299 4.181 4.480 0.000 0.000 0.258 24 M C 2.134 178.316 176.300 -0.196 0.000 1.071 24 M CA 1.868 56.999 55.300 -0.282 0.000 1.103 24 M CB -1.674 30.811 32.600 -0.191 0.000 1.307 24 M HN 0.402 nan 8.290 nan 0.000 0.409 25 W N 0.964 122.141 121.300 -0.205 0.000 2.313 25 W HA -0.247 4.413 4.660 -0.000 0.000 0.293 25 W C 2.313 178.803 176.519 -0.049 0.000 1.216 25 W CA 2.217 59.499 57.345 -0.105 0.000 1.223 25 W CB -0.545 28.883 29.460 -0.054 0.000 1.138 25 W HN 0.411 nan 8.180 nan 0.000 0.535 26 H N -0.957 118.067 119.070 -0.076 0.000 2.290 26 H HA -0.086 4.470 4.556 0.000 0.000 0.306 26 H C 2.405 177.476 175.328 -0.428 0.000 1.049 26 H CA 1.421 57.342 56.048 -0.212 0.000 1.288 26 H CB -0.322 29.385 29.762 -0.092 0.000 1.406 26 H HN -0.057 nan 8.280 nan 0.000 0.515 27 R N 0.658 120.935 120.500 -0.372 0.000 2.136 27 R HA -0.213 4.127 4.340 0.000 0.000 0.242 27 R C 2.468 178.126 176.300 -1.070 0.000 1.131 27 R CA 2.067 57.674 56.100 -0.822 0.000 0.937 27 R CB -0.392 29.115 30.300 -1.322 0.000 0.863 27 R HN 0.368 nan 8.270 nan 0.000 0.435 28 M N 0.701 119.666 119.600 -1.059 0.000 2.413 28 M HA -0.284 4.196 4.480 0.000 0.000 0.258 28 M C 2.028 178.101 176.300 -0.378 0.000 1.081 28 M CA 1.652 56.505 55.300 -0.745 0.000 1.047 28 M CB -0.410 31.907 32.600 -0.471 0.000 1.390 28 M HN 0.338 nan 8.290 nan 0.000 0.438 29 Q N -0.209 119.355 119.800 -0.393 0.000 2.123 29 Q HA -0.107 4.233 4.340 0.000 0.000 0.196 29 Q C 1.692 177.603 176.000 -0.148 0.000 0.958 29 Q CA 1.020 56.664 55.803 -0.266 0.000 0.841 29 Q CB 0.079 28.599 28.738 -0.362 0.000 0.915 29 Q HN 0.586 nan 8.270 nan 0.000 0.455 30 E N -0.385 119.714 120.200 -0.168 0.000 2.208 30 E HA -0.145 4.205 4.350 0.000 0.000 0.193 30 E C 1.496 178.169 176.600 0.122 0.000 0.988 30 E CA 0.488 56.870 56.400 -0.031 0.000 0.828 30 E CB 0.073 29.756 29.700 -0.029 0.000 0.763 30 E HN 0.382 nan 8.360 nan 0.000 0.478 31 W N 1.252 122.431 121.300 -0.202 0.000 2.381 31 W HA -0.040 4.620 4.660 -0.000 0.000 0.301 31 W C 1.961 178.460 176.519 -0.034 0.000 1.205 31 W CA 0.602 57.805 57.345 -0.236 0.000 1.285 31 W CB -0.558 28.481 29.460 -0.702 0.000 1.133 31 W HN -0.009 nan 8.180 nan 0.000 0.521 32 R N 0.072 120.697 120.500 0.207 0.000 2.285 32 R HA -0.074 4.266 4.340 0.000 0.000 0.213 32 R C 1.214 177.624 176.300 0.184 0.000 1.068 32 R CA 0.917 57.140 56.100 0.205 0.000 1.004 32 R CB -0.336 30.071 30.300 0.178 0.000 0.873 32 R HN 0.060 nan 8.270 nan 0.000 0.467 33 N N 0.489 119.268 118.700 0.132 0.000 2.280 33 N HA 0.025 4.765 4.740 0.000 0.000 0.192 33 N C -0.279 175.292 175.510 0.101 0.000 1.109 33 N CA 0.363 53.471 53.050 0.098 0.000 0.855 33 N CB 0.508 39.028 38.487 0.056 0.000 0.974 33 N HN 0.346 nan 8.380 nan 0.000 0.482 34 E N 0.901 121.179 120.200 0.129 0.000 2.302 34 E HA 0.316 4.666 4.350 0.000 0.000 0.255 34 E C -1.957 174.708 176.600 0.110 0.000 1.099 34 E CA -1.619 54.844 56.400 0.105 0.000 0.929 34 E CB 0.488 30.243 29.700 0.092 0.000 1.203 34 E HN 0.077 nan 8.360 nan 0.000 0.459 35 P HA 0.080 nan 4.420 nan 0.000 0.289 35 P C -0.126 177.224 177.300 0.085 0.000 1.299 35 P CA -0.114 63.027 63.100 0.069 0.000 0.766 35 P CB 0.571 32.294 31.700 0.039 0.000 1.226 36 A N 0.016 122.873 122.820 0.063 0.000 1.873 36 A HA 0.025 4.345 4.320 0.000 0.000 0.215 36 A C 1.035 178.651 177.584 0.053 0.000 1.186 36 A CA 1.422 53.495 52.037 0.060 0.000 0.616 36 A CB -0.916 18.102 19.000 0.030 0.000 0.823 36 A HN 0.350 nan 8.150 nan 0.000 0.442 37 V N 0.662 120.599 119.914 0.037 0.000 2.326 37 V HA 0.436 4.556 4.120 0.000 0.000 0.281 37 V C -0.857 175.267 176.094 0.051 0.000 1.015 37 V CA -0.442 61.888 62.300 0.049 0.000 0.823 37 V CB 1.199 33.048 31.823 0.043 0.000 1.009 37 V HN 0.101 nan 8.190 nan 0.000 0.436 38 V N 6.048 125.994 119.914 0.053 0.000 2.409 38 V HA 0.459 4.579 4.120 0.000 0.000 0.291 38 V C 0.395 176.534 176.094 0.075 0.000 1.020 38 V CA -0.694 61.635 62.300 0.048 0.000 0.848 38 V CB 1.843 33.668 31.823 0.003 0.000 0.990 38 V HN 0.897 nan 8.190 nan 0.000 0.430 39 R N 6.104 126.687 120.500 0.139 0.000 2.491 39 R HA 0.507 4.847 4.340 0.000 0.000 0.283 39 R C -0.504 175.829 176.300 0.055 0.000 1.072 39 R CA -0.178 56.004 56.100 0.136 0.000 1.048 39 R CB 0.605 31.037 30.300 0.221 0.000 0.983 39 R HN 0.787 nan 8.270 nan 0.000 0.450 40 I N 0.205 120.787 120.570 0.019 0.000 2.646 40 I HA 0.325 4.495 4.170 0.000 0.000 0.299 40 I C 0.332 176.467 176.117 0.030 0.000 1.036 40 I CA -0.920 60.390 61.300 0.016 0.000 1.074 40 I CB 2.362 40.355 38.000 -0.011 0.000 1.258 40 I HN 0.673 nan 8.210 nan 0.000 0.430 41 E N 2.382 122.607 120.200 0.043 0.000 2.106 41 E HA 0.034 4.384 4.350 0.000 0.000 0.192 41 E C -0.004 176.642 176.600 0.077 0.000 0.984 41 E CA 0.961 57.394 56.400 0.055 0.000 0.806 41 E CB 0.387 30.118 29.700 0.053 0.000 0.750 41 E HN 0.444 nan 8.360 nan 0.000 0.458 42 R N 0.345 120.881 120.500 0.060 0.000 2.673 42 R HA 0.352 4.692 4.340 0.000 0.000 0.281 42 R C -2.741 173.553 176.300 -0.011 0.000 0.991 42 R CA -2.322 53.807 56.100 0.050 0.000 0.896 42 R CB 1.242 31.582 30.300 0.067 0.000 1.201 42 R HN -0.081 nan 8.270 nan 0.000 0.457 43 P HA 0.100 nan 4.420 nan 0.000 0.268 43 P C 0.389 177.672 177.300 -0.028 0.000 1.205 43 P CA 0.098 63.123 63.100 -0.126 0.000 0.771 43 P CB 0.627 32.087 31.700 -0.401 0.000 0.858 44 T N 1.709 116.300 114.554 0.061 0.000 3.055 44 T HA 0.007 4.357 4.350 0.000 0.000 0.265 44 T C 0.681 175.390 174.700 0.015 0.000 1.111 44 T CA 0.952 63.121 62.100 0.115 0.000 1.118 44 T CB -0.137 68.876 68.868 0.242 0.000 0.909 44 T HN 0.311 nan 8.240 nan 0.000 0.501 45 R N 1.283 121.670 120.500 -0.188 0.000 2.477 45 R HA 0.377 4.717 4.340 0.000 0.000 0.285 45 R C 0.788 176.829 176.300 -0.432 0.000 1.415 45 R CA -0.218 55.611 56.100 -0.452 0.000 1.446 45 R CB 0.474 30.203 30.300 -0.952 0.000 1.110 45 R HN 0.191 nan 8.270 nan 0.000 0.590 46 L N 2.068 123.169 121.223 -0.203 0.000 2.042 46 L HA -0.242 4.098 4.340 0.000 0.000 0.210 46 L C 1.800 178.548 176.870 -0.203 0.000 1.076 46 L CA 2.035 56.776 54.840 -0.165 0.000 0.749 46 L CB -0.068 42.020 42.059 0.047 0.000 0.893 46 L HN 0.657 nan 8.230 nan 0.000 0.432 47 D N -1.025 119.294 120.400 -0.135 0.000 2.117 47 D HA -0.266 4.374 4.640 0.000 0.000 0.197 47 D C 2.099 178.240 176.300 -0.266 0.000 0.987 47 D CA 0.758 54.644 54.000 -0.189 0.000 0.829 47 D CB -0.479 40.301 40.800 -0.033 0.000 0.961 47 D HN 0.169 nan 8.370 nan 0.000 0.460 48 R N 1.123 121.400 120.500 -0.372 0.000 2.083 48 R HA -0.024 4.316 4.340 0.000 0.000 0.237 48 R C 2.434 178.457 176.300 -0.461 0.000 1.137 48 R CA 1.607 57.406 56.100 -0.501 0.000 0.951 48 R CB -1.069 28.688 30.300 -0.905 0.000 0.851 48 R HN 0.347 nan 8.270 nan 0.000 0.434 49 A N 0.979 123.488 122.820 -0.518 0.000 1.845 49 A HA -0.160 4.160 4.320 0.000 0.000 0.215 49 A C 2.264 179.808 177.584 -0.066 0.000 1.195 49 A CA 1.499 53.376 52.037 -0.267 0.000 0.616 49 A CB -0.514 18.203 19.000 -0.471 0.000 0.832 49 A HN 0.303 nan 8.150 nan 0.000 0.443 50 R N -0.597 119.856 120.500 -0.080 0.000 2.117 50 R HA -0.139 4.201 4.340 0.000 0.000 0.243 50 R C 2.562 178.822 176.300 -0.066 0.000 1.143 50 R CA 1.525 57.614 56.100 -0.019 0.000 0.968 50 R CB -0.518 29.675 30.300 -0.179 0.000 0.863 50 R HN 0.529 nan 8.270 nan 0.000 0.444 51 S N 0.632 116.260 115.700 -0.121 0.000 2.399 51 S HA -0.003 4.467 4.470 0.000 0.000 0.231 51 S C 1.752 176.329 174.600 -0.038 0.000 1.022 51 S CA 0.812 58.958 58.200 -0.091 0.000 0.983 51 S CB 0.035 63.167 63.200 -0.113 0.000 0.803 51 S HN 0.235 nan 8.310 nan 0.000 0.480 52 L N -0.163 121.047 121.223 -0.020 0.000 2.492 52 L HA 0.234 4.574 4.340 0.000 0.000 0.223 52 L C 1.728 178.640 176.870 0.070 0.000 1.132 52 L CA 0.743 55.603 54.840 0.032 0.000 0.850 52 L CB -0.162 41.934 42.059 0.062 0.000 0.966 52 L HN 0.588 nan 8.230 nan 0.000 0.454 53 G N -1.476 107.367 108.800 0.071 0.000 2.273 53 G HA2 -0.275 3.685 3.960 0.000 0.000 0.162 53 G HA3 -0.275 3.685 3.960 0.000 0.000 0.162 53 G C -0.004 174.947 174.900 0.086 0.000 1.006 53 G CA -0.538 44.613 45.100 0.084 0.000 0.704 53 G HN 0.177 nan 8.290 nan 0.000 0.487 54 Y N 2.248 122.529 120.300 -0.031 0.000 2.480 54 Y HA 0.572 5.122 4.550 -0.000 0.000 0.338 54 Y C 0.476 176.345 175.900 -0.051 0.000 1.220 54 Y CA 0.568 58.643 58.100 -0.041 0.000 1.430 54 Y CB 0.576 39.014 38.460 -0.037 0.000 1.311 54 Y HN 0.153 nan 8.280 nan 0.000 0.575 55 K N 2.984 122.946 120.400 -0.730 0.000 2.509 55 K HA 0.698 5.018 4.320 0.000 0.000 0.266 55 K C -1.542 174.500 176.600 -0.931 0.000 0.987 55 K CA -1.065 54.882 56.287 -0.566 0.000 0.868 55 K CB 1.998 34.319 32.500 -0.299 0.000 1.421 55 K HN 0.608 nan 8.250 nan 0.000 0.444 56 A N 2.225 124.771 122.820 -0.456 0.000 3.016 56 A HA 0.277 4.597 4.320 0.000 0.000 0.303 56 A C -0.443 177.008 177.584 -0.222 0.000 1.507 56 A CA 0.080 51.938 52.037 -0.300 0.000 1.196 56 A CB -0.318 18.634 19.000 -0.079 0.000 1.169 56 A HN 0.576 nan 8.150 nan 0.000 0.544 57 K N 0.695 120.932 120.400 -0.273 0.000 2.480 57 K HA 0.409 4.729 4.320 0.000 0.000 0.258 57 K C -0.560 175.912 176.600 -0.213 0.000 0.990 57 K CA -0.668 55.498 56.287 -0.202 0.000 0.857 57 K CB 1.407 33.789 32.500 -0.196 0.000 1.384 57 K HN 0.661 nan 8.250 nan 0.000 0.446 58 Q N 0.330 120.000 119.800 -0.216 0.000 2.332 58 Q HA 0.241 4.581 4.340 0.000 0.000 0.263 58 Q C 0.548 176.289 176.000 -0.432 0.000 0.979 58 Q CA 0.939 56.540 55.803 -0.336 0.000 0.885 58 Q CB 0.901 29.391 28.738 -0.415 0.000 1.218 58 Q HN 0.955 nan 8.270 nan 0.000 0.405 59 G N 2.244 110.790 108.800 -0.423 0.000 2.195 59 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 59 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 59 G C 0.067 174.846 174.900 -0.200 0.000 0.984 59 G CA -0.461 44.458 45.100 -0.302 0.000 0.633 59 G HN 0.549 nan 8.290 nan 0.000 0.525 60 I N 1.092 121.538 120.570 -0.205 0.000 2.354 60 I HA 0.595 4.765 4.170 0.000 0.000 0.292 60 I C -0.245 175.794 176.117 -0.129 0.000 0.989 60 I CA -0.979 60.214 61.300 -0.179 0.000 1.188 60 I CB 1.350 39.203 38.000 -0.245 0.000 1.342 60 I HN -0.060 nan 8.210 nan 0.000 0.457 61 I N 6.708 127.203 120.570 -0.125 0.000 2.785 61 I HA 0.527 4.697 4.170 0.000 0.000 0.302 61 I C -0.387 175.665 176.117 -0.109 0.000 1.069 61 I CA -0.747 60.470 61.300 -0.138 0.000 1.045 61 I CB 2.225 40.047 38.000 -0.297 0.000 1.236 61 I HN 0.100 nan 8.210 nan 0.000 0.429 62 V N 4.845 124.711 119.914 -0.080 0.000 2.789 62 V HA 0.793 4.913 4.120 0.000 0.000 0.311 62 V C -0.775 175.248 176.094 -0.118 0.000 1.073 62 V CA -0.704 61.549 62.300 -0.078 0.000 0.921 62 V CB 2.338 34.154 31.823 -0.012 0.000 1.009 62 V HN 0.455 nan 8.190 nan 0.000 0.426 63 V N 3.079 122.911 119.914 -0.136 0.000 3.087 63 V HA 0.573 4.693 4.120 0.000 0.000 0.306 63 V C -0.498 175.528 176.094 -0.114 0.000 1.187 63 V CA -0.899 61.354 62.300 -0.078 0.000 0.999 63 V CB 2.464 34.295 31.823 0.013 0.000 1.049 63 V HN 0.887 nan 8.190 nan 0.000 0.431 64 R N 1.440 121.873 120.500 -0.111 0.000 2.474 64 R HA 0.834 5.174 4.340 0.000 0.000 0.295 64 R C -1.654 174.618 176.300 -0.047 0.000 0.980 64 R CA -0.300 55.700 56.100 -0.167 0.000 0.934 64 R CB 1.766 31.857 30.300 -0.348 0.000 1.101 64 R HN 0.558 nan 8.270 nan 0.000 0.469 65 V N 2.715 122.633 119.914 0.006 0.000 2.656 65 V HA 0.632 4.752 4.120 0.000 0.000 0.307 65 V C -0.620 175.524 176.094 0.083 0.000 1.051 65 V CA -0.935 61.394 62.300 0.048 0.000 0.893 65 V CB 1.753 33.582 31.823 0.009 0.000 0.999 65 V HN 0.939 nan 8.190 nan 0.000 0.426 66 A N 5.807 128.648 122.820 0.036 0.000 2.318 66 A HA 0.922 5.242 4.320 0.000 0.000 0.324 66 A C -0.877 176.646 177.584 -0.102 0.000 1.170 66 A CA -0.460 51.498 52.037 -0.131 0.000 0.810 66 A CB 0.689 19.696 19.000 0.012 0.000 1.198 66 A HN 0.601 nan 8.150 nan 0.000 0.484 67 I N 2.172 122.643 120.570 -0.164 0.000 2.828 67 I HA 0.470 4.640 4.170 0.000 0.000 0.302 67 I C 0.164 176.180 176.117 -0.169 0.000 1.101 67 I CA -0.828 60.397 61.300 -0.125 0.000 1.031 67 I CB 1.916 39.855 38.000 -0.101 0.000 1.231 67 I HN 0.938 nan 8.210 nan 0.000 0.427 68 R N 3.658 124.070 120.500 -0.147 0.000 2.615 68 R HA 0.383 4.723 4.340 0.000 0.000 0.270 68 R C -0.741 175.490 176.300 -0.115 0.000 1.081 68 R CA -0.217 55.783 56.100 -0.166 0.000 1.154 68 R CB 0.671 30.891 30.300 -0.133 0.000 1.063 68 R HN 0.546 nan 8.270 nan 0.000 0.519 69 K N 0.191 120.528 120.400 -0.105 0.000 2.148 69 K HA 0.573 4.893 4.320 0.000 0.000 0.239 69 K C 0.109 176.686 176.600 -0.039 0.000 1.018 69 K CA 0.107 56.361 56.287 -0.054 0.000 0.923 69 K CB 0.822 33.301 32.500 -0.036 0.000 1.117 69 K HN 0.927 nan 8.250 nan 0.000 0.477 70 G N 0.148 108.937 108.800 -0.017 0.000 2.548 70 G HA2 -0.222 3.738 3.960 0.000 0.000 0.208 70 G HA3 -0.222 3.738 3.960 0.000 0.000 0.208 70 G C -0.148 174.747 174.900 -0.009 0.000 1.308 70 G CA -0.252 44.841 45.100 -0.011 0.000 0.924 70 G HN 0.721 nan 8.290 nan 0.000 0.540 71 S N -1.077 114.618 115.700 -0.007 0.000 2.552 71 S HA 0.740 5.210 4.470 0.000 0.000 0.271 71 S C 1.024 175.618 174.600 -0.009 0.000 1.168 71 S CA 0.877 59.075 58.200 -0.004 0.000 1.026 71 S CB 1.058 64.259 63.200 0.000 0.000 1.120 71 S HN 2.356 nan 8.310 nan 0.000 0.514 72 S N -0.372 115.325 115.700 -0.005 0.000 2.564 72 S HA 0.331 4.801 4.470 0.000 0.000 0.278 72 S C -0.275 174.320 174.600 -0.008 0.000 1.333 72 S CA -0.551 57.646 58.200 -0.006 0.000 1.048 72 S CB -0.183 63.017 63.200 0.001 0.000 0.900 72 S HN 0.542 nan 8.310 nan 0.000 0.505 73 R N 3.044 123.537 120.500 -0.012 0.000 2.870 73 R HA 0.295 4.635 4.340 0.000 0.000 0.254 73 R C 0.131 176.425 176.300 -0.010 0.000 1.392 73 R CA 0.000 56.091 56.100 -0.015 0.000 1.322 73 R CB -0.168 30.120 30.300 -0.020 0.000 1.205 73 R HN 0.535 nan 8.270 nan 0.000 0.597 74 R N 0.962 121.459 120.500 -0.006 0.000 2.514 74 R HA 0.375 4.715 4.340 0.000 0.000 0.301 74 R C -0.721 175.576 176.300 -0.006 0.000 0.962 74 R CA -0.426 55.674 56.100 -0.000 0.000 0.882 74 R CB 1.248 31.555 30.300 0.010 0.000 1.143 74 R HN 0.323 nan 8.270 nan 0.000 0.452 75 T N 3.805 118.355 114.554 -0.007 0.000 2.907 75 T HA 0.137 4.487 4.350 0.000 0.000 0.298 75 T C 0.280 174.966 174.700 -0.024 0.000 1.017 75 T CA -0.231 61.856 62.100 -0.022 0.000 1.118 75 T CB 0.676 69.533 68.868 -0.018 0.000 0.948 75 T HN 0.462 nan 8.240 nan 0.000 0.531 76 R N 2.109 122.562 120.500 -0.078 0.000 2.441 76 R HA 0.295 4.635 4.340 0.000 0.000 0.284 76 R C 0.063 176.248 176.300 -0.192 0.000 1.070 76 R CA -0.779 55.230 56.100 -0.152 0.000 1.047 76 R CB 0.207 30.334 30.300 -0.288 0.000 1.016 76 R HN 0.632 nan 8.270 nan 0.000 0.477 77 F N 3.015 122.964 119.950 -0.002 0.000 2.635 77 F HA -0.002 4.525 4.527 0.000 0.000 0.379 77 F C -0.012 175.787 175.800 -0.002 0.000 1.094 77 F CA -0.229 57.769 58.000 -0.002 0.000 1.300 77 F CB 0.283 39.282 39.000 -0.002 0.000 1.035 77 F HN 0.520 nan 8.300 nan 0.000 0.581 78 N N 1.853 120.631 118.700 0.130 0.000 2.236 78 N HA 0.138 4.878 4.740 0.000 0.000 0.196 78 N C -0.431 175.176 175.510 0.161 0.000 1.114 78 N CA 0.079 53.168 53.050 0.064 0.000 0.859 78 N CB 0.281 38.784 38.487 0.026 0.000 0.982 78 N HN 0.548 nan 8.380 nan 0.000 0.493 79 K N -1.020 119.548 120.400 0.280 0.000 2.213 79 K HA 0.489 4.809 4.320 0.000 0.000 0.254 79 K C 0.037 176.733 176.600 0.160 0.000 1.062 79 K CA -1.059 55.340 56.287 0.186 0.000 0.884 79 K CB 0.447 33.004 32.500 0.096 0.000 1.437 79 K HN -0.079 nan 8.250 nan 0.000 0.464 80 G N 0.894 109.716 108.800 0.038 0.000 2.391 80 G HA2 0.218 4.178 3.960 0.000 0.000 0.234 80 G HA3 0.218 4.178 3.960 0.000 0.000 0.234 80 G C -0.393 174.397 174.900 -0.183 0.000 1.284 80 G CA 0.402 45.464 45.100 -0.065 0.000 0.873 80 G HN 0.279 nan 8.290 nan 0.000 0.549 81 R N -0.569 119.733 120.500 -0.331 0.000 2.634 81 R HA 0.279 4.619 4.340 0.000 0.000 0.263 81 R C -0.060 176.046 176.300 -0.322 0.000 1.060 81 R CA -0.825 55.042 56.100 -0.388 0.000 0.898 81 R CB 1.185 31.045 30.300 -0.734 0.000 1.253 81 R HN 0.838 nan 8.270 nan 0.000 0.461 82 R N 1.055 121.431 120.500 -0.207 0.000 2.531 82 R HA 0.289 4.629 4.340 0.000 0.000 0.273 82 R C 0.603 176.813 176.300 -0.151 0.000 1.070 82 R CA 0.188 56.200 56.100 -0.145 0.000 1.112 82 R CB 1.077 31.323 30.300 -0.090 0.000 1.049 82 R HN 0.796 nan 8.270 nan 0.000 0.508 83 S N 1.130 116.768 115.700 -0.103 0.000 2.400 83 S HA -0.253 4.217 4.470 0.000 0.000 0.234 83 S C 1.685 176.256 174.600 -0.049 0.000 1.049 83 S CA 1.232 59.392 58.200 -0.068 0.000 1.039 83 S CB -0.261 62.920 63.200 -0.032 0.000 0.856 83 S HN 0.690 nan 8.310 nan 0.000 0.465 84 K N 1.185 121.557 120.400 -0.046 0.000 2.103 84 K HA -0.014 4.306 4.320 0.000 0.000 0.207 84 K C 1.734 178.317 176.600 -0.029 0.000 1.048 84 K CA 1.109 57.379 56.287 -0.029 0.000 0.930 84 K CB -0.242 32.241 32.500 -0.028 0.000 0.716 84 K HN 0.366 nan 8.250 nan 0.000 0.444 85 R N -0.403 120.061 120.500 -0.059 0.000 2.359 85 R HA 0.187 4.527 4.340 0.000 0.000 0.231 85 R C 1.654 177.923 176.300 -0.051 0.000 0.913 85 R CA 0.039 56.107 56.100 -0.053 0.000 1.075 85 R CB -0.085 30.170 30.300 -0.075 0.000 1.087 85 R HN 0.251 nan 8.270 nan 0.000 0.515 86 M N 0.732 120.296 119.600 -0.061 0.000 2.618 86 M HA 0.104 4.584 4.480 0.000 0.000 0.240 86 M C 0.136 176.585 176.300 0.248 0.000 1.123 86 M CA 0.303 55.647 55.300 0.072 0.000 1.060 86 M CB -0.203 32.431 32.600 0.057 0.000 1.535 86 M HN 0.007 nan 8.290 nan 0.000 0.507 87 M N -0.995 118.679 119.600 0.123 0.000 2.246 87 M HA 0.025 4.505 4.480 0.000 0.000 0.327 87 M C 0.518 176.878 176.300 0.099 0.000 1.090 87 M CA 0.197 55.553 55.300 0.094 0.000 1.087 87 M CB 0.163 32.795 32.600 0.053 0.000 1.587 87 M HN -0.109 nan 8.290 nan 0.000 0.444 88 V N -0.174 119.779 119.914 0.065 0.000 4.138 88 V HA -0.017 4.103 4.120 0.000 0.000 0.171 88 V C 1.611 177.720 176.094 0.024 0.000 1.315 88 V CA 0.069 62.395 62.300 0.043 0.000 1.238 88 V CB -0.420 31.419 31.823 0.026 0.000 1.358 88 V HN 0.868 nan 8.190 nan 0.000 0.587 89 N N 1.470 120.181 118.700 0.020 0.000 2.069 89 N HA -0.164 4.576 4.740 0.000 0.000 0.191 89 N C 1.618 177.136 175.510 0.013 0.000 1.031 89 N CA 1.548 54.605 53.050 0.012 0.000 0.852 89 N CB -0.251 38.242 38.487 0.010 0.000 1.018 89 N HN 0.414 nan 8.380 nan 0.000 0.423 90 R N 0.370 120.881 120.500 0.018 0.000 2.319 90 R HA 0.252 4.592 4.340 0.000 0.000 0.204 90 R C 0.159 176.468 176.300 0.016 0.000 0.954 90 R CA -0.067 56.043 56.100 0.016 0.000 1.066 90 R CB 0.026 30.336 30.300 0.016 0.000 0.991 90 R HN 0.212 nan 8.270 nan 0.000 0.486 91 I N 1.651 122.231 120.570 0.017 0.000 2.441 91 I HA 0.057 4.227 4.170 0.000 0.000 0.287 91 I C 0.504 176.628 176.117 0.011 0.000 1.049 91 I CA 0.004 61.313 61.300 0.016 0.000 1.381 91 I CB 1.339 39.351 38.000 0.021 0.000 1.409 91 I HN 0.044 nan 8.210 nan 0.000 0.523 92 T N 3.807 118.367 114.554 0.009 0.000 2.887 92 T HA 0.542 4.892 4.350 0.000 0.000 0.288 92 T C -0.013 174.690 174.700 0.006 0.000 1.021 92 T CA -1.219 60.884 62.100 0.006 0.000 1.000 92 T CB 1.657 70.530 68.868 0.007 0.000 1.034 92 T HN 0.376 nan 8.240 nan 0.000 0.467 93 R N 1.394 121.895 120.500 0.002 0.000 2.774 93 R HA 0.276 4.616 4.340 0.000 0.000 0.269 93 R C 0.621 176.922 176.300 0.003 0.000 1.068 93 R CA -0.475 55.626 56.100 0.002 0.000 1.180 93 R CB 0.541 30.840 30.300 -0.002 0.000 1.077 93 R HN 0.757 nan 8.270 nan 0.000 0.513 94 K N 0.548 120.950 120.400 0.003 0.000 2.374 94 K HA 0.055 4.375 4.320 0.000 0.000 0.196 94 K C 0.434 177.035 176.600 0.001 0.000 1.023 94 K CA 0.285 56.574 56.287 0.004 0.000 1.103 94 K CB 0.410 32.914 32.500 0.006 0.000 0.848 94 K HN 0.259 nan 8.250 nan 0.000 0.528 95 K N 2.799 123.197 120.400 -0.003 0.000 2.367 95 K HA 0.076 4.396 4.320 0.000 0.000 0.263 95 K C -0.600 175.989 176.600 -0.018 0.000 1.000 95 K CA -0.650 55.632 56.287 -0.010 0.000 0.891 95 K CB 0.638 33.133 32.500 -0.009 0.000 1.117 95 K HN 0.050 nan 8.250 nan 0.000 0.443 96 N N 4.356 123.045 118.700 -0.019 0.000 2.307 96 N HA -0.095 4.645 4.740 0.000 0.000 0.230 96 N C 1.122 176.600 175.510 -0.055 0.000 1.297 96 N CA 0.213 53.250 53.050 -0.022 0.000 0.884 96 N CB 0.452 38.935 38.487 -0.007 0.000 1.115 96 N HN 0.572 nan 8.380 nan 0.000 0.436 97 I N -0.390 120.148 120.570 -0.054 0.000 2.361 97 I HA -0.300 3.870 4.170 0.000 0.000 0.251 97 I C 2.653 178.611 176.117 -0.265 0.000 1.133 97 I CA 1.273 62.510 61.300 -0.105 0.000 1.413 97 I CB -0.349 37.623 38.000 -0.046 0.000 1.073 97 I HN 0.669 nan 8.210 nan 0.000 0.424 98 Q N 1.295 120.902 119.800 -0.322 0.000 2.096 98 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 98 Q C 2.317 178.100 176.000 -0.361 0.000 0.982 98 Q CA 1.682 57.101 55.803 -0.640 0.000 0.850 98 Q CB -0.051 28.556 28.738 -0.219 0.000 0.901 98 Q HN 0.314 nan 8.270 nan 0.000 0.422 99 R N -0.187 120.198 120.500 -0.191 0.000 2.148 99 R HA -0.010 4.330 4.340 0.000 0.000 0.227 99 R C 2.019 178.241 176.300 -0.130 0.000 1.103 99 R CA 1.041 57.060 56.100 -0.135 0.000 0.983 99 R CB -0.027 30.224 30.300 -0.082 0.000 0.874 99 R HN 0.387 nan 8.270 nan 0.000 0.451 100 I N -0.212 120.279 120.570 -0.131 0.000 2.233 100 I HA -0.176 3.994 4.170 0.000 0.000 0.243 100 I C 2.441 178.495 176.117 -0.104 0.000 1.093 100 I CA 1.007 62.253 61.300 -0.091 0.000 1.380 100 I CB -0.474 37.479 38.000 -0.080 0.000 1.067 100 I HN 0.202 nan 8.210 nan 0.000 0.413 101 A N 1.050 123.770 122.820 -0.167 0.000 1.859 101 A HA -0.280 4.040 4.320 0.000 0.000 0.217 101 A C 2.218 179.734 177.584 -0.113 0.000 1.198 101 A CA 2.086 54.032 52.037 -0.152 0.000 0.629 101 A CB -0.858 17.985 19.000 -0.262 0.000 0.830 101 A HN 0.462 nan 8.150 nan 0.000 0.446 102 E N -0.557 119.555 120.200 -0.148 0.000 2.147 102 E HA -0.262 4.088 4.350 0.000 0.000 0.199 102 E C 2.035 178.557 176.600 -0.130 0.000 1.005 102 E CA 1.600 57.922 56.400 -0.130 0.000 0.810 102 E CB -0.229 29.384 29.700 -0.145 0.000 0.736 102 E HN 0.774 nan 8.360 nan 0.000 0.460 103 E N 0.338 120.457 120.200 -0.134 0.000 2.046 103 E HA -0.095 4.255 4.350 0.000 0.000 0.190 103 E C 2.200 178.826 176.600 0.043 0.000 0.982 103 E CA 0.403 56.731 56.400 -0.120 0.000 0.800 103 E CB 0.017 29.688 29.700 -0.050 0.000 0.756 103 E HN 0.125 nan 8.360 nan 0.000 0.449 104 R N 0.404 120.924 120.500 0.034 0.000 2.127 104 R HA -0.122 4.218 4.340 0.000 0.000 0.238 104 R C 2.275 178.624 176.300 0.082 0.000 1.134 104 R CA 1.098 57.232 56.100 0.058 0.000 0.975 104 R CB -0.217 30.095 30.300 0.021 0.000 0.865 104 R HN 0.098 nan 8.270 nan 0.000 0.447 105 A N 1.268 124.134 122.820 0.077 0.000 1.898 105 A HA -0.182 4.138 4.320 0.000 0.000 0.216 105 A C 1.973 179.715 177.584 0.262 0.000 1.181 105 A CA 1.295 53.432 52.037 0.167 0.000 0.620 105 A CB -0.591 18.461 19.000 0.087 0.000 0.819 105 A HN 0.284 nan 8.150 nan 0.000 0.442 106 N N 0.083 118.872 118.700 0.148 0.000 2.084 106 N HA -0.168 4.572 4.740 0.000 0.000 0.190 106 N C 1.920 177.611 175.510 0.302 0.000 1.030 106 N CA 1.435 54.604 53.050 0.198 0.000 0.849 106 N CB -0.297 38.205 38.487 0.025 0.000 1.012 106 N HN 0.508 nan 8.380 nan 0.000 0.423 107 R N 0.417 121.097 120.500 0.300 0.000 2.105 107 R HA -0.053 4.287 4.340 0.000 0.000 0.239 107 R C 1.901 178.244 176.300 0.071 0.000 1.135 107 R CA 1.000 57.223 56.100 0.205 0.000 0.967 107 R CB -0.047 30.347 30.300 0.156 0.000 0.861 107 R HN 0.135 nan 8.270 nan 0.000 0.442 108 K N 0.172 120.581 120.400 0.014 0.000 2.211 108 K HA -0.097 4.223 4.320 0.000 0.000 0.204 108 K C 0.348 176.638 176.600 -0.516 0.000 1.047 108 K CA 1.090 57.213 56.287 -0.273 0.000 0.935 108 K CB -0.058 32.213 32.500 -0.381 0.000 0.728 108 K HN 0.139 nan 8.250 nan 0.000 0.452 109 F N 1.566 121.538 119.950 0.038 0.000 2.453 109 F HA 0.232 4.759 4.527 0.000 0.000 0.358 109 F C -1.518 174.311 175.800 0.048 0.000 1.129 109 F CA -2.367 55.652 58.000 0.031 0.000 1.200 109 F CB 1.475 40.487 39.000 0.019 0.000 1.431 109 F HN -0.142 nan 8.300 nan 0.000 0.503 110 P HA -0.213 nan 4.420 nan 0.000 0.218 110 P C 0.909 178.278 177.300 0.115 0.000 1.148 110 P CA 1.589 64.756 63.100 0.112 0.000 0.822 110 P CB 0.263 31.993 31.700 0.049 0.000 0.784 111 N N -0.287 118.484 118.700 0.119 0.000 2.422 111 N HA -0.006 4.734 4.740 0.000 0.000 0.181 111 N C 0.773 176.333 175.510 0.085 0.000 1.080 111 N CA 0.244 53.348 53.050 0.090 0.000 0.893 111 N CB -0.761 37.773 38.487 0.078 0.000 0.973 111 N HN 0.213 nan 8.380 nan 0.000 0.456 112 L N 0.565 121.856 121.223 0.113 0.000 2.399 112 L HA 0.439 4.779 4.340 0.000 0.000 0.265 112 L C 0.438 177.334 176.870 0.044 0.000 1.089 112 L CA -0.764 54.106 54.840 0.051 0.000 0.802 112 L CB 0.961 43.026 42.059 0.009 0.000 1.180 112 L HN -0.105 nan 8.230 nan 0.000 0.454 113 R N 0.440 120.927 120.500 -0.020 0.000 2.599 113 R HA 0.473 4.813 4.340 0.000 0.000 0.295 113 R C -1.142 175.116 176.300 -0.070 0.000 0.963 113 R CA -0.884 55.200 56.100 -0.026 0.000 0.883 113 R CB 2.384 32.656 30.300 -0.047 0.000 1.171 113 R HN 0.281 nan 8.270 nan 0.000 0.450 114 V N 4.754 124.633 119.914 -0.058 0.000 2.521 114 V HA -0.052 4.068 4.120 0.000 0.000 0.286 114 V C 1.210 177.279 176.094 -0.040 0.000 1.034 114 V CA 0.333 62.593 62.300 -0.067 0.000 1.045 114 V CB 1.040 32.811 31.823 -0.086 0.000 0.974 114 V HN 0.687 nan 8.190 nan 0.000 0.480 115 L N 4.364 125.566 121.223 -0.036 0.000 2.286 115 L HA 0.336 4.676 4.340 0.000 0.000 0.203 115 L C 0.773 177.685 176.870 0.070 0.000 1.068 115 L CA 1.458 56.308 54.840 0.015 0.000 0.811 115 L CB 0.361 42.411 42.059 -0.014 0.000 0.989 115 L HN 0.839 nan 8.230 nan 0.000 0.467 116 N N -1.314 117.410 118.700 0.040 0.000 3.405 116 N HA 0.158 4.898 4.740 0.000 0.000 0.292 116 N C -1.548 173.982 175.510 0.033 0.000 1.456 116 N CA 0.489 53.572 53.050 0.054 0.000 0.861 116 N CB 1.414 39.953 38.487 0.087 0.000 1.643 116 N HN 0.148 nan 8.380 nan 0.000 0.474 117 S N -0.533 115.203 115.700 0.060 0.000 2.611 117 S HA 0.755 5.225 4.470 0.000 0.000 0.268 117 S C -2.032 172.642 174.600 0.123 0.000 1.156 117 S CA -0.673 57.534 58.200 0.012 0.000 0.817 117 S CB 1.491 64.667 63.200 -0.041 0.000 1.122 117 S HN 0.701 nan 8.310 nan 0.000 0.466 118 Y N -1.370 118.941 120.300 0.017 0.000 2.592 118 Y HA 0.802 5.353 4.550 0.000 0.000 0.334 118 Y C -0.420 175.419 175.900 -0.101 0.000 1.136 118 Y CA -0.829 57.253 58.100 -0.030 0.000 1.042 118 Y CB 0.953 39.337 38.460 -0.127 0.000 1.325 118 Y HN 0.849 nan 8.280 nan 0.000 0.457 119 S N 0.734 116.389 115.700 -0.075 0.000 2.580 119 S HA 0.470 4.940 4.470 0.000 0.000 0.274 119 S C 0.089 174.601 174.600 -0.146 0.000 1.329 119 S CA 0.064 58.004 58.200 -0.434 0.000 1.036 119 S CB 0.614 63.583 63.200 -0.387 0.000 0.919 119 S HN 1.438 nan 8.310 nan 0.000 0.515 120 V N 1.527 121.384 119.914 -0.095 0.000 2.838 120 V HA 0.737 4.857 4.120 0.000 0.000 0.363 120 V C 0.672 177.071 176.094 0.509 0.000 1.324 120 V CA 0.207 62.560 62.300 0.089 0.000 1.220 120 V CB -0.854 31.008 31.823 0.065 0.000 1.328 120 V HN 1.391 nan 8.190 nan 0.000 0.595 121 G N 0.717 109.787 108.800 0.449 0.000 2.610 121 G HA2 0.163 4.123 3.960 0.000 0.000 0.304 121 G HA3 0.163 4.123 3.960 0.000 0.000 0.304 121 G C -0.632 174.608 174.900 0.567 0.000 1.309 121 G CA 0.108 45.522 45.100 0.523 0.000 0.906 121 G HN 1.747 nan 8.290 nan 0.000 0.521 122 E N -0.709 119.842 120.200 0.586 0.000 2.389 122 E HA 0.517 4.867 4.350 0.000 0.000 0.281 122 E C -1.008 175.883 176.600 0.485 0.000 1.111 122 E CA -0.075 56.654 56.400 0.548 0.000 0.869 122 E CB 1.254 31.107 29.700 0.253 0.000 1.259 122 E HN 0.873 nan 8.360 nan 0.000 0.434 123 D N 0.964 121.628 120.400 0.441 0.000 2.636 123 D HA 0.369 5.009 4.640 0.000 0.000 0.236 123 D C 1.356 177.778 176.300 0.203 0.000 1.176 123 D CA 0.112 54.318 54.000 0.343 0.000 1.081 123 D CB -0.396 40.659 40.800 0.426 0.000 1.213 123 D HN 0.528 nan 8.370 nan 0.000 0.633 124 G N -1.039 107.865 108.800 0.173 0.000 2.442 124 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 124 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 124 G C 1.255 176.187 174.900 0.054 0.000 1.141 124 G CA 1.358 46.521 45.100 0.104 0.000 0.763 124 G HN 0.653 nan 8.290 nan 0.000 0.554 125 R N -1.469 119.051 120.500 0.034 0.000 2.541 125 R HA 0.336 4.676 4.340 0.000 0.000 0.332 125 R C -0.095 176.056 176.300 -0.247 0.000 0.951 125 R CA -0.401 55.640 56.100 -0.099 0.000 1.136 125 R CB 0.082 30.293 30.300 -0.149 0.000 1.449 125 R HN 0.375 nan 8.270 nan 0.000 0.531 126 H N 0.682 119.587 119.070 -0.274 0.000 2.649 126 H HA 0.601 5.157 4.556 0.000 0.000 0.337 126 H C -0.908 174.109 175.328 -0.519 0.000 1.282 126 H CA -0.586 55.111 56.048 -0.586 0.000 1.333 126 H CB 1.396 30.327 29.762 -1.385 0.000 1.787 126 H HN -0.151 nan 8.280 nan 0.000 0.632 127 K N 0.838 120.970 120.400 -0.447 0.000 2.550 127 K HA 0.159 4.479 4.320 0.000 0.000 0.252 127 K C -1.650 174.836 176.600 -0.189 0.000 0.943 127 K CA -0.618 55.586 56.287 -0.138 0.000 0.806 127 K CB 2.104 34.632 32.500 0.047 0.000 1.289 127 K HN 0.446 nan 8.250 nan 0.000 0.435 128 W N 1.773 123.160 121.300 0.146 0.000 2.666 128 W HA 0.366 5.026 4.660 -0.000 0.000 0.334 128 W C -0.109 176.358 176.519 -0.087 0.000 1.051 128 W CA -0.420 56.947 57.345 0.036 0.000 1.224 128 W CB 1.878 31.277 29.460 -0.101 0.000 1.405 128 W HN 0.634 nan 8.180 nan 0.000 0.513 129 H N 0.138 119.224 119.070 0.027 0.000 2.961 129 H HA 0.297 4.853 4.556 0.000 0.000 0.371 129 H C -1.071 174.078 175.328 -0.299 0.000 1.190 129 H CA -0.686 55.273 56.048 -0.148 0.000 1.138 129 H CB 2.314 31.996 29.762 -0.132 0.000 1.816 129 H HN 0.216 nan 8.280 nan 0.000 0.551 130 E N 1.001 120.893 120.200 -0.514 0.000 2.183 130 E HA 0.543 4.893 4.350 0.000 0.000 0.271 130 E C -1.022 175.253 176.600 -0.542 0.000 0.919 130 E CA -0.805 55.250 56.400 -0.575 0.000 0.781 130 E CB 2.082 31.311 29.700 -0.784 0.000 1.140 130 E HN 0.179 nan 8.360 nan 0.000 0.402 131 V N 4.537 124.278 119.914 -0.289 0.000 2.555 131 V HA 0.396 4.516 4.120 0.000 0.000 0.302 131 V C -0.166 175.840 176.094 -0.148 0.000 1.038 131 V CA -0.725 61.459 62.300 -0.194 0.000 0.887 131 V CB 1.560 33.307 31.823 -0.127 0.000 0.991 131 V HN 0.601 nan 8.190 nan 0.000 0.434 132 I N 5.553 126.075 120.570 -0.080 0.000 2.315 132 I HA 0.436 4.606 4.170 0.000 0.000 0.291 132 I C -0.942 175.129 176.117 -0.077 0.000 1.006 132 I CA -0.264 61.020 61.300 -0.027 0.000 1.265 132 I CB 1.140 39.182 38.000 0.071 0.000 1.387 132 I HN 0.342 nan 8.210 nan 0.000 0.475 133 L N 7.445 128.588 121.223 -0.134 0.000 2.381 133 L HA 0.562 4.902 4.340 0.000 0.000 0.268 133 L C -0.571 176.199 176.870 -0.166 0.000 0.997 133 L CA -0.476 54.262 54.840 -0.171 0.000 0.818 133 L CB 1.837 43.731 42.059 -0.275 0.000 1.310 133 L HN 0.322 nan 8.230 nan 0.000 0.416 134 I N 1.271 121.747 120.570 -0.156 0.000 2.441 134 I HA 0.276 4.446 4.170 0.000 0.000 0.295 134 I C -0.285 175.755 176.117 -0.129 0.000 0.994 134 I CA -0.533 60.669 61.300 -0.164 0.000 1.144 134 I CB 1.707 39.573 38.000 -0.223 0.000 1.314 134 I HN 0.578 nan 8.210 nan 0.000 0.445 135 D N 8.494 128.834 120.400 -0.101 0.000 2.393 135 D HA 0.194 4.834 4.640 0.000 0.000 0.232 135 D C -1.598 174.679 176.300 -0.039 0.000 1.192 135 D CA -1.810 52.166 54.000 -0.039 0.000 0.882 135 D CB 1.430 42.234 40.800 0.007 0.000 1.038 135 D HN 0.249 nan 8.370 nan 0.000 0.499 136 P HA -0.005 nan 4.420 nan 0.000 0.242 136 P C 0.150 177.434 177.300 -0.027 0.000 1.197 136 P CA 0.455 63.516 63.100 -0.066 0.000 0.765 136 P CB 0.670 32.330 31.700 -0.067 0.000 0.936 137 D N -2.334 118.068 120.400 0.002 0.000 2.392 137 D HA -0.017 4.623 4.640 0.000 0.000 0.206 137 D C 0.618 176.916 176.300 -0.004 0.000 1.046 137 D CA 0.193 54.193 54.000 -0.000 0.000 0.865 137 D CB -0.113 40.690 40.800 0.005 0.000 0.969 137 D HN 0.282 nan 8.370 nan 0.000 0.509 138 H N 2.871 121.915 119.070 -0.043 0.000 2.767 138 H HA 0.124 4.680 4.556 0.000 0.000 0.316 138 H C -2.168 173.133 175.328 -0.046 0.000 1.059 138 H CA -1.364 54.660 56.048 -0.041 0.000 1.461 138 H CB 1.179 30.913 29.762 -0.046 0.000 1.475 138 H HN -0.053 nan 8.280 nan 0.000 0.531 139 P HA 0.071 nan 4.420 nan 0.000 0.273 139 P C 0.272 177.659 177.300 0.145 0.000 1.250 139 P CA 1.189 64.266 63.100 -0.038 0.000 0.793 139 P CB 1.154 32.787 31.700 -0.111 0.000 1.011 140 A N 0.276 123.145 122.820 0.083 0.000 3.682 140 A HA -0.198 4.122 4.320 0.000 0.000 0.230 140 A C 1.323 178.922 177.584 0.025 0.000 0.840 140 A CA 1.116 53.201 52.037 0.081 0.000 1.755 140 A CB -2.654 16.443 19.000 0.161 0.000 0.877 140 A HN 0.454 nan 8.150 nan 0.000 0.708 141 I N -1.257 119.332 120.570 0.033 0.000 3.443 141 I HA 0.035 4.205 4.170 0.000 0.000 0.277 141 I C 2.101 178.190 176.117 -0.046 0.000 1.169 141 I CA 0.868 62.145 61.300 -0.040 0.000 1.419 141 I CB -0.182 37.784 38.000 -0.056 0.000 1.331 141 I HN 0.283 nan 8.210 nan 0.000 0.458 142 K N 0.695 121.082 120.400 -0.021 0.000 2.209 142 K HA -0.057 4.263 4.320 0.000 0.000 0.204 142 K C 1.641 178.231 176.600 -0.016 0.000 1.048 142 K CA 1.303 57.574 56.287 -0.027 0.000 0.940 142 K CB -0.013 32.474 32.500 -0.022 0.000 0.729 142 K HN 0.143 nan 8.250 nan 0.000 0.451 143 S N 0.429 116.123 115.700 -0.009 0.000 2.540 143 S HA 0.002 4.472 4.470 0.000 0.000 0.218 143 S C 0.013 174.610 174.600 -0.005 0.000 0.977 143 S CA -0.265 57.932 58.200 -0.004 0.000 0.918 143 S CB 0.163 63.363 63.200 0.000 0.000 0.806 143 S HN 0.233 nan 8.310 nan 0.000 0.496 144 D N 1.967 122.358 120.400 -0.015 0.000 2.277 144 D HA 0.101 4.741 4.640 0.000 0.000 0.249 144 D C 0.079 176.379 176.300 0.000 0.000 1.134 144 D CA -0.145 53.846 54.000 -0.016 0.000 0.863 144 D CB 0.886 41.662 40.800 -0.040 0.000 1.143 144 D HN -0.051 nan 8.370 nan 0.000 0.458 145 D N 2.553 122.964 120.400 0.017 0.000 2.348 145 D HA -0.099 4.541 4.640 0.000 0.000 0.216 145 D C 0.892 177.239 176.300 0.078 0.000 0.970 145 D CA 0.853 54.879 54.000 0.042 0.000 0.889 145 D CB 0.528 41.349 40.800 0.035 0.000 0.912 145 D HN 0.623 nan 8.370 nan 0.000 0.524 146 Q N -0.583 119.259 119.800 0.071 0.000 2.247 146 Q HA 0.244 4.584 4.340 0.000 0.000 0.211 146 Q C 1.671 177.781 176.000 0.183 0.000 0.861 146 Q CA 0.054 55.935 55.803 0.130 0.000 0.949 146 Q CB 1.245 30.032 28.738 0.082 0.000 1.115 146 Q HN 0.209 nan 8.270 nan 0.000 0.507 147 L N -0.671 120.566 121.223 0.023 0.000 2.854 147 L HA 0.084 4.424 4.340 0.000 0.000 0.249 147 L C 1.929 178.521 176.870 -0.463 0.000 1.091 147 L CA 0.435 55.125 54.840 -0.250 0.000 0.935 147 L CB 0.217 42.136 42.059 -0.232 0.000 1.367 147 L HN 0.121 nan 8.230 nan 0.000 0.524 148 S N 0.905 116.500 115.700 -0.176 0.000 2.512 148 S HA -0.203 4.267 4.470 0.000 0.000 0.253 148 S C 1.683 176.227 174.600 -0.093 0.000 0.984 148 S CA 1.044 59.165 58.200 -0.131 0.000 0.962 148 S CB -0.746 62.441 63.200 -0.023 0.000 0.747 148 S HN 0.681 nan 8.310 nan 0.000 0.525 149 W N 0.695 121.979 121.300 -0.026 0.000 2.467 149 W HA 0.174 4.834 4.660 0.000 0.000 0.275 149 W C 1.684 178.175 176.519 -0.046 0.000 1.239 149 W CA 0.073 57.410 57.345 -0.014 0.000 1.266 149 W CB -0.798 28.649 29.460 -0.022 0.000 1.112 149 W HN 0.359 nan 8.180 nan 0.000 0.576 150 I N 1.630 121.675 120.570 -0.875 0.000 3.001 150 I HA -0.176 3.994 4.170 0.000 0.000 0.268 150 I C 2.007 177.938 176.117 -0.310 0.000 1.267 150 I CA 0.841 61.603 61.300 -0.897 0.000 1.472 150 I CB 0.036 37.225 38.000 -1.352 0.000 1.089 150 I HN -0.176 nan 8.210 nan 0.000 0.468 151 S N 0.610 116.194 115.700 -0.192 0.000 2.436 151 S HA 0.088 4.558 4.470 0.000 0.000 0.228 151 S C 0.716 175.332 174.600 0.027 0.000 1.014 151 S CA -0.049 58.107 58.200 -0.072 0.000 0.950 151 S CB -0.057 63.105 63.200 -0.064 0.000 0.784 151 S HN 0.325 nan 8.310 nan 0.000 0.504 152 R N 1.820 122.377 120.500 0.095 0.000 2.587 152 R HA -0.005 4.335 4.340 0.000 0.000 0.268 152 R C 1.265 177.643 176.300 0.129 0.000 0.978 152 R CA 0.355 56.537 56.100 0.137 0.000 1.097 152 R CB -0.608 29.827 30.300 0.224 0.000 0.917 152 R HN 0.158 nan 8.270 nan 0.000 0.414 153 T N 2.632 117.236 114.554 0.084 0.000 2.788 153 T HA -0.123 4.227 4.350 0.000 0.000 0.268 153 T C 1.566 176.303 174.700 0.063 0.000 1.044 153 T CA 1.332 63.471 62.100 0.065 0.000 1.139 153 T CB -0.027 68.866 68.868 0.041 0.000 0.867 153 T HN 0.462 nan 8.240 nan 0.000 0.454 154 R N 0.317 120.844 120.500 0.045 0.000 2.377 154 R HA -0.031 4.309 4.340 0.000 0.000 0.207 154 R C 1.492 177.727 176.300 -0.108 0.000 1.075 154 R CA 0.660 56.744 56.100 -0.028 0.000 1.035 154 R CB -0.112 30.152 30.300 -0.060 0.000 0.857 154 R HN 0.449 nan 8.270 nan 0.000 0.475 155 H N -0.084 119.038 119.070 0.087 0.000 2.755 155 H HA 0.192 4.748 4.556 0.000 0.000 0.273 155 H C 0.016 175.396 175.328 0.085 0.000 1.055 155 H CA -0.150 55.961 56.048 0.105 0.000 1.191 155 H CB 0.474 30.319 29.762 0.138 0.000 1.536 155 H HN 0.002 nan 8.280 nan 0.000 0.529 156 R N 1.154 121.744 120.500 0.150 0.000 2.494 156 R HA -0.063 4.277 4.340 0.000 0.000 0.291 156 R C 0.412 176.809 176.300 0.161 0.000 0.953 156 R CA 0.145 56.324 56.100 0.130 0.000 1.098 156 R CB 0.247 30.599 30.300 0.087 0.000 0.911 156 R HN 0.242 nan 8.270 nan 0.000 0.407 157 L N 2.700 124.046 121.223 0.204 0.000 3.795 157 L HA -0.334 4.006 4.340 0.000 0.000 0.489 157 L C 1.483 178.495 176.870 0.238 0.000 1.259 157 L CA 0.425 55.462 54.840 0.328 0.000 0.765 157 L CB -1.214 41.111 42.059 0.442 0.000 1.519 157 L HN 0.762 nan 8.230 nan 0.000 0.842 158 R N -0.014 120.581 120.500 0.158 0.000 2.097 158 R HA -0.210 4.130 4.340 0.000 0.000 0.236 158 R C 2.139 178.442 176.300 0.005 0.000 1.135 158 R CA 2.169 58.350 56.100 0.135 0.000 0.934 158 R CB -0.766 29.648 30.300 0.190 0.000 0.846 158 R HN 0.765 nan 8.270 nan 0.000 0.431 159 T N 0.576 115.028 114.554 -0.169 0.000 2.597 159 T HA -0.217 4.133 4.350 0.000 0.000 0.267 159 T C 1.817 176.341 174.700 -0.293 0.000 1.053 159 T CA 1.787 63.691 62.100 -0.326 0.000 1.165 159 T CB -0.904 67.590 68.868 -0.623 0.000 0.863 159 T HN 0.207 nan 8.240 nan 0.000 0.427 160 F N 1.949 121.919 119.950 0.033 0.000 2.346 160 F HA 0.028 4.555 4.527 0.000 0.000 0.301 160 F C 2.617 178.430 175.800 0.022 0.000 1.070 160 F CA 0.690 58.703 58.000 0.023 0.000 1.407 160 F CB -0.485 38.528 39.000 0.022 0.000 1.072 160 F HN 0.067 nan 8.300 nan 0.000 0.543 161 R N -0.439 120.138 120.500 0.129 0.000 2.437 161 R HA 0.263 4.603 4.340 0.000 0.000 0.257 161 R C 1.348 177.676 176.300 0.047 0.000 0.927 161 R CA 0.487 56.641 56.100 0.089 0.000 1.078 161 R CB 0.613 30.963 30.300 0.084 0.000 1.161 161 R HN 0.240 nan 8.270 nan 0.000 0.529 162 G N 1.370 110.183 108.800 0.022 0.000 2.143 162 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 162 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 162 G C 0.535 175.447 174.900 0.019 0.000 0.991 162 G CA -0.037 45.068 45.100 0.009 0.000 0.689 162 G HN 0.281 nan 8.290 nan 0.000 0.522 163 L N 0.467 121.714 121.223 0.040 0.000 2.627 163 L HA 0.173 4.513 4.340 0.000 0.000 0.233 163 L C 1.794 178.712 176.870 0.080 0.000 1.144 163 L CA 0.535 55.420 54.840 0.074 0.000 0.892 163 L CB -0.261 41.877 42.059 0.132 0.000 1.039 163 L HN 0.312 nan 8.230 nan 0.000 0.442 164 T N -0.787 113.789 114.554 0.037 0.000 2.732 164 T HA 0.086 4.436 4.350 0.000 0.000 0.287 164 T C 1.496 176.211 174.700 0.025 0.000 0.993 164 T CA 0.354 62.472 62.100 0.030 0.000 0.966 164 T CB 1.310 70.167 68.868 -0.018 0.000 1.047 164 T HN 0.371 nan 8.240 nan 0.000 0.527 165 S N 1.559 117.275 115.700 0.027 0.000 2.363 165 S HA -0.141 4.329 4.470 0.000 0.000 0.218 165 S C 2.333 176.942 174.600 0.014 0.000 1.035 165 S CA 1.174 59.388 58.200 0.023 0.000 1.043 165 S CB -1.212 62.008 63.200 0.034 0.000 0.986 165 S HN 0.816 nan 8.310 nan 0.000 0.423 166 A N 1.786 124.612 122.820 0.010 0.000 2.070 166 A HA 0.260 4.580 4.320 0.000 0.000 0.220 166 A C 2.278 179.859 177.584 -0.005 0.000 1.159 166 A CA 1.435 53.475 52.037 0.006 0.000 0.656 166 A CB -1.642 17.357 19.000 -0.002 0.000 0.800 166 A HN 0.690 nan 8.150 nan 0.000 0.453 167 G N -0.252 108.542 108.800 -0.009 0.000 2.421 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 167 G C 1.780 176.680 174.900 -0.000 0.000 1.171 167 G CA 0.903 45.997 45.100 -0.010 0.000 0.775 167 G HN 0.553 nan 8.290 nan 0.000 0.543 168 R N -0.243 120.260 120.500 0.004 0.000 2.090 168 R HA 0.119 4.459 4.340 0.000 0.000 0.228 168 R C 2.839 179.142 176.300 0.004 0.000 1.110 168 R CA 0.717 56.819 56.100 0.004 0.000 0.973 168 R CB -0.167 30.135 30.300 0.003 0.000 0.869 168 R HN 0.248 nan 8.270 nan 0.000 0.440 169 R N -0.195 120.308 120.500 0.005 0.000 2.066 169 R HA -0.143 4.197 4.340 0.000 0.000 0.232 169 R C 2.541 178.846 176.300 0.007 0.000 1.131 169 R CA 1.530 57.635 56.100 0.008 0.000 0.955 169 R CB -0.692 29.615 30.300 0.013 0.000 0.851 169 R HN 0.309 nan 8.270 nan 0.000 0.432 170 C N 1.006 120.310 119.300 0.006 0.000 2.419 170 C HA -0.005 4.455 4.460 0.000 0.000 0.281 170 C C 2.169 177.161 174.990 0.004 0.000 1.336 170 C CA 0.507 59.528 59.018 0.005 0.000 1.770 170 C CB -0.889 26.851 27.740 -0.001 0.000 1.929 170 C HN 0.329 nan 8.230 nan 0.000 0.509 171 R N 0.118 120.621 120.500 0.004 0.000 2.328 171 R HA 0.133 4.473 4.340 0.000 0.000 0.200 171 R C 1.679 177.982 176.300 0.004 0.000 0.983 171 R CA 0.727 56.830 56.100 0.004 0.000 1.062 171 R CB -0.466 29.836 30.300 0.004 0.000 0.956 171 R HN 0.749 nan 8.270 nan 0.000 0.479 172 G N 0.904 109.707 108.800 0.005 0.000 2.153 172 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 172 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 172 G C 0.451 175.352 174.900 0.003 0.000 0.994 172 G CA -0.034 45.068 45.100 0.004 0.000 0.698 172 G HN 0.354 nan 8.290 nan 0.000 0.521 173 L N -0.772 120.452 121.223 0.002 0.000 2.629 173 L HA 0.259 4.599 4.340 0.000 0.000 0.230 173 L C 2.687 179.556 176.870 -0.002 0.000 1.151 173 L CA -0.081 54.758 54.840 -0.001 0.000 0.924 173 L CB -0.138 41.920 42.059 -0.002 0.000 1.137 173 L HN 0.235 nan 8.230 nan 0.000 0.457 174 R N 0.398 120.898 120.500 0.000 0.000 2.070 174 R HA -0.032 4.308 4.340 0.000 0.000 0.232 174 R C 1.238 177.537 176.300 -0.002 0.000 1.138 174 R CA 1.056 57.156 56.100 -0.000 0.000 0.936 174 R CB -0.451 29.850 30.300 0.003 0.000 0.839 174 R HN 0.339 nan 8.270 nan 0.000 0.429 175 G N -0.021 108.779 108.800 -0.001 0.000 2.432 175 G HA2 0.025 3.985 3.960 0.000 0.000 0.257 175 G HA3 0.025 3.985 3.960 0.000 0.000 0.257 175 G C -0.024 174.874 174.900 -0.003 0.000 1.238 175 G CA -0.409 44.690 45.100 -0.001 0.000 0.838 175 G HN 0.311 nan 8.290 nan 0.000 0.547 176 Q N 1.020 120.817 119.800 -0.004 0.000 2.408 176 Q HA 0.156 4.496 4.340 0.000 0.000 0.205 176 Q C 1.626 177.623 176.000 -0.004 0.000 0.919 176 Q CA 0.416 56.216 55.803 -0.005 0.000 0.932 176 Q CB 0.797 29.531 28.738 -0.007 0.000 1.058 176 Q HN 0.645 nan 8.270 nan 0.000 0.517 177 G N 0.740 109.538 108.800 -0.003 0.000 3.410 177 G HA2 0.119 4.079 3.960 0.000 0.000 0.189 177 G HA3 0.119 4.079 3.960 0.000 0.000 0.189 177 G C -0.647 174.252 174.900 -0.001 0.000 1.404 177 G CA -0.538 44.561 45.100 -0.002 0.000 0.898 177 G HN -0.028 nan 8.290 nan 0.000 0.650 178 K N 0.553 120.952 120.400 -0.000 0.000 2.524 178 K HA 0.288 4.608 4.320 0.000 0.000 0.279 178 K C 1.115 177.716 176.600 0.001 0.000 0.993 178 K CA 1.218 57.505 56.287 0.000 0.000 1.030 178 K CB 0.044 32.544 32.500 0.001 0.000 0.891 178 K HN 1.167 nan 8.250 nan 0.000 0.488 179 G N 1.793 110.593 108.800 0.001 0.000 2.217 179 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 179 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 179 G C 0.336 175.237 174.900 0.001 0.000 0.990 179 G CA 0.507 45.608 45.100 0.002 0.000 0.627 179 G HN 0.770 nan 8.290 nan 0.000 0.522 180 S N -0.121 115.580 115.700 0.001 0.000 2.601 180 S HA 0.484 4.954 4.470 0.000 0.000 0.244 180 S C 1.156 175.756 174.600 -0.000 0.000 1.001 180 S CA 0.754 58.954 58.200 0.000 0.000 0.984 180 S CB 0.832 64.032 63.200 -0.001 0.000 0.842 180 S HN 0.339 nan 8.310 nan 0.000 0.474 181 E N 2.891 123.091 120.200 0.000 0.000 2.038 181 E HA -0.072 4.278 4.350 0.000 0.000 0.195 181 E C 1.533 178.133 176.600 -0.000 0.000 1.000 181 E CA 1.220 57.620 56.400 -0.000 0.000 0.803 181 E CB -0.035 29.665 29.700 -0.000 0.000 0.750 181 E HN 0.444 nan 8.360 nan 0.000 0.448 182 K N 0.175 120.575 120.400 0.001 0.000 2.417 182 K HA 0.137 4.457 4.320 0.000 0.000 0.196 182 K C 1.473 178.074 176.600 0.001 0.000 1.023 182 K CA 0.165 56.453 56.287 0.001 0.000 1.122 182 K CB 0.749 33.249 32.500 0.001 0.000 0.850 182 K HN 0.050 nan 8.250 nan 0.000 0.521 183 V N 0.649 120.563 119.914 0.001 0.000 2.403 183 V HA 0.018 4.138 4.120 0.000 0.000 0.239 183 V C 1.177 177.271 176.094 0.000 0.000 1.041 183 V CA 0.511 62.812 62.300 0.001 0.000 1.051 183 V CB -0.055 31.769 31.823 0.001 0.000 0.704 183 V HN 0.204 nan 8.190 nan 0.000 0.472 184 R N 1.766 122.265 120.500 -0.001 0.000 2.410 184 R HA 0.205 4.545 4.340 0.000 0.000 0.288 184 R C -1.698 174.601 176.300 -0.002 0.000 1.051 184 R CA -1.293 54.806 56.100 -0.002 0.000 1.021 184 R CB 1.216 31.514 30.300 -0.004 0.000 1.032 184 R HN 0.173 nan 8.270 nan 0.000 0.481 185 P HA 0.037 nan 4.420 nan 0.000 0.251 185 P C -0.897 176.402 177.300 -0.002 0.000 1.223 185 P CA 0.397 63.495 63.100 -0.004 0.000 0.796 185 P CB 0.579 32.276 31.700 -0.005 0.000 1.068 186 S N -1.842 113.858 115.700 -0.001 0.000 2.543 186 S HA 0.303 4.773 4.470 0.000 0.000 0.274 186 S C 0.543 175.145 174.600 0.002 0.000 1.149 186 S CA -0.831 57.369 58.200 0.001 0.000 0.866 186 S CB 0.544 63.745 63.200 0.002 0.000 1.111 186 S HN -0.158 nan 8.310 nan 0.000 0.457 187 L N 1.540 122.765 121.223 0.004 0.000 1.970 187 L HA -0.036 4.304 4.340 0.000 0.000 0.212 187 L C 3.005 179.878 176.870 0.004 0.000 1.071 187 L CA 1.861 56.704 54.840 0.004 0.000 0.751 187 L CB -0.546 41.516 42.059 0.006 0.000 0.889 187 L HN 0.901 nan 8.230 nan 0.000 0.432 188 R N -0.097 120.407 120.500 0.006 0.000 2.119 188 R HA -0.217 4.123 4.340 0.000 0.000 0.246 188 R C 2.238 178.540 176.300 0.003 0.000 1.146 188 R CA 1.967 58.070 56.100 0.005 0.000 0.962 188 R CB -0.468 29.836 30.300 0.007 0.000 0.863 188 R HN 0.239 nan 8.270 nan 0.000 0.442 189 V N 1.450 121.365 119.914 0.003 0.000 2.913 189 V HA -0.104 4.016 4.120 0.000 0.000 0.260 189 V C 0.577 176.671 176.094 0.001 0.000 1.098 189 V CA 1.543 63.844 62.300 0.001 0.000 1.121 189 V CB -0.350 31.473 31.823 0.000 0.000 0.714 189 V HN 0.392 nan 8.190 nan 0.000 0.487 190 N N 0.477 119.178 118.700 0.001 0.000 2.295 190 N HA 0.197 4.937 4.740 0.000 0.000 0.221 190 N C 1.313 176.823 175.510 0.001 0.000 1.129 190 N CA 0.827 53.878 53.050 0.001 0.000 0.836 190 N CB 0.579 39.066 38.487 0.001 0.000 1.040 190 N HN 0.585 nan 8.380 nan 0.000 0.494 191 G N 1.155 109.956 108.800 0.001 0.000 2.166 191 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 191 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 191 G C 0.427 175.329 174.900 0.002 0.000 0.986 191 G CA 0.540 45.641 45.100 0.001 0.000 0.683 191 G HN 0.829 nan 8.290 nan 0.000 0.527 192 A N -1.506 121.316 122.820 0.003 0.000 2.416 192 A HA -0.087 4.233 4.320 0.000 0.000 0.293 192 A C 0.968 178.554 177.584 0.003 0.000 1.452 192 A CA 2.240 54.279 52.037 0.004 0.000 0.738 192 A CB -1.512 17.491 19.000 0.004 0.000 1.123 192 A HN 1.266 nan 8.150 nan 0.000 0.389 193 K N -0.816 119.586 120.400 0.003 0.000 2.506 193 K HA 0.518 4.838 4.320 0.000 0.000 0.204 193 K C 0.521 177.123 176.600 0.003 0.000 1.045 193 K CA 0.584 56.872 56.287 0.002 0.000 1.074 193 K CB 1.014 33.515 32.500 0.001 0.000 0.842 193 K HN 1.017 nan 8.250 nan 0.000 0.514 194 A N 0.000 122.822 122.820 0.003 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.039 52.037 0.004 0.000 0.836 194 A CB 0.000 19.002 19.000 0.003 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486