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 1j35_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GHcYKPFKLY KTWDDAERFc TEQAKGGHLV SIESAGEADF DATA SEQUENCE VAQLVTENIQ NTKSYVWIGL RVQGKEKQCS SEWSDGSSVS YENWIEAESK DATA SEQUENCE TcLGLEKETG FRKWVNIYcG QQNPFVcEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.283 176.300 -0.028 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 c N 1.574 120.171 118.600 -0.004 0.000 2.529 2 c HA 0.709 5.102 4.570 -0.295 0.000 0.329 2 c C -1.942 172.118 174.090 -0.049 0.000 1.194 2 c CA -1.301 55.006 56.329 -0.038 0.000 1.779 2 c CB 1.485 44.053 42.510 0.097 0.000 2.322 2 c HN 0.031 nan 8.230 nan 0.000 0.500 3 P HA 0.155 nan 4.420 nan 0.000 0.269 3 P C -0.383 177.004 177.300 0.144 0.000 1.215 3 P CA 0.085 63.126 63.100 -0.099 0.000 0.780 3 P CB 0.385 31.887 31.700 -0.330 0.000 0.898 4 S N 0.868 116.652 115.700 0.139 0.000 2.552 4 S HA 0.332 4.625 4.470 -0.295 0.000 0.289 4 S C 1.291 176.044 174.600 0.255 0.000 1.304 4 S CA 0.355 58.650 58.200 0.159 0.000 1.063 4 S CB -0.242 63.018 63.200 0.100 0.000 0.848 4 S HN 1.002 nan 8.310 nan 0.000 0.499 5 G N 2.199 111.113 108.800 0.190 0.000 2.279 5 G HA2 -0.216 3.566 3.960 -0.295 0.000 0.223 5 G HA3 -0.216 3.566 3.960 -0.295 0.000 0.223 5 G C -0.272 174.667 174.900 0.065 0.000 1.015 5 G CA -0.140 45.020 45.100 0.099 0.000 0.621 5 G HN 0.713 nan 8.290 nan 0.000 0.506 6 W N 1.714 123.022 121.300 0.013 0.000 2.448 6 W HA 0.763 5.240 4.660 -0.305 0.000 0.339 6 W C 0.383 176.965 176.519 0.106 0.000 1.124 6 W CA -0.275 57.100 57.345 0.051 0.000 1.262 6 W CB 1.439 30.938 29.460 0.064 0.000 1.251 6 W HN 0.143 nan 8.180 nan 0.000 0.597 7 S N 0.946 116.902 115.700 0.427 0.000 2.482 7 S HA 0.457 4.750 4.470 -0.295 0.000 0.303 7 S C -0.565 174.348 174.600 0.522 0.000 1.091 7 S CA -0.800 57.654 58.200 0.424 0.000 1.057 7 S CB 1.713 65.159 63.200 0.411 0.000 1.031 7 S HN 0.344 nan 8.310 nan 0.000 0.485 8 S N 2.043 117.971 115.700 0.379 0.000 2.525 8 S HA 0.637 4.930 4.470 -0.295 0.000 0.278 8 S C -1.483 173.166 174.600 0.083 0.000 1.234 8 S CA -0.370 57.991 58.200 0.269 0.000 1.058 8 S CB 0.324 63.620 63.200 0.160 0.000 0.983 8 S HN 0.639 nan 8.310 nan 0.000 0.495 9 Y N 2.843 123.049 120.300 -0.157 0.000 2.358 9 Y HA 0.283 4.727 4.550 -0.177 0.000 0.324 9 Y C -0.422 175.369 175.900 -0.182 0.000 1.123 9 Y CA -0.642 57.137 58.100 -0.536 0.000 1.067 9 Y CB 0.871 38.370 38.460 -1.602 0.000 1.230 9 Y HN 0.926 nan 8.280 nan 0.000 0.429 10 E N 4.660 124.407 120.200 -0.755 0.000 2.202 10 E HA -0.264 3.909 4.350 -0.295 0.000 0.169 10 E C 1.119 177.513 176.600 -0.342 0.000 1.536 10 E CA 1.237 57.280 56.400 -0.594 0.000 0.664 10 E CB -1.122 28.071 29.700 -0.845 0.000 1.064 10 E HN 1.271 nan 8.360 nan 0.000 0.327 11 G N 0.046 108.745 108.800 -0.169 0.000 2.212 11 G HA2 -0.348 3.435 3.960 -0.295 0.000 0.266 11 G HA3 -0.348 3.435 3.960 -0.295 0.000 0.266 11 G C 0.035 175.046 174.900 0.186 0.000 0.978 11 G CA 0.885 45.961 45.100 -0.040 0.000 0.632 11 G HN 0.678 nan 8.290 nan 0.000 0.537 12 H N -1.460 117.622 119.070 0.020 0.000 2.771 12 H HA 0.611 4.990 4.556 -0.295 0.000 0.367 12 H C -0.493 174.849 175.328 0.024 0.000 1.172 12 H CA -0.803 55.222 56.048 -0.038 0.000 1.186 12 H CB 1.913 31.586 29.762 -0.148 0.000 1.790 12 H HN 0.242 nan 8.280 nan 0.000 0.556 13 c N 2.121 120.748 118.600 0.046 0.000 2.382 13 c HA 0.450 4.842 4.570 -0.295 0.000 0.327 13 c C -0.969 173.288 174.090 0.277 0.000 1.250 13 c CA -0.773 55.703 56.329 0.245 0.000 1.707 13 c CB -0.699 41.884 42.510 0.122 0.000 2.272 13 c HN 0.575 nan 8.230 nan 0.000 0.506 14 Y N 0.926 121.532 120.300 0.510 0.000 2.499 14 Y HA 0.667 5.095 4.550 -0.203 0.000 0.347 14 Y C 0.038 175.963 175.900 0.042 0.000 0.987 14 Y CA -0.927 57.382 58.100 0.348 0.000 1.044 14 Y CB 1.344 39.996 38.460 0.319 0.000 1.245 14 Y HN 0.557 nan 8.280 nan 0.000 0.461 15 K N 4.385 124.641 120.400 -0.239 0.000 2.581 15 K HA 0.446 4.589 4.320 -0.295 0.000 0.249 15 K C -3.367 172.749 176.600 -0.807 0.000 0.966 15 K CA -1.993 53.822 56.287 -0.786 0.000 0.811 15 K CB 2.359 33.781 32.500 -1.797 0.000 1.223 15 K HN 0.299 nan 8.250 nan 0.000 0.438 16 P HA 0.318 nan 4.420 nan 0.000 0.288 16 P C -1.186 175.509 177.300 -1.008 0.000 1.267 16 P CA -0.426 62.276 63.100 -0.664 0.000 0.815 16 P CB 0.649 32.082 31.700 -0.445 0.000 0.989 17 F N 2.315 121.860 119.950 -0.676 0.000 2.518 17 F HA 0.282 4.639 4.527 -0.285 0.000 0.323 17 F C 1.479 176.852 175.800 -0.712 0.000 1.129 17 F CA -0.676 56.864 58.000 -0.766 0.000 0.920 17 F CB 2.115 40.397 39.000 -1.198 0.000 1.160 17 F HN 0.176 nan 8.300 nan 0.000 0.440 18 K N 3.518 123.710 120.400 -0.345 0.000 2.546 18 K HA 0.192 4.335 4.320 -0.295 0.000 0.198 18 K C -0.211 176.066 176.600 -0.537 0.000 1.028 18 K CA 0.282 56.330 56.287 -0.399 0.000 1.150 18 K CB -0.372 31.961 32.500 -0.277 0.000 0.876 18 K HN 0.579 nan 8.250 nan 0.000 0.508 19 L N 1.419 122.378 121.223 -0.439 0.000 2.371 19 L HA 0.226 4.388 4.340 -0.295 0.000 0.272 19 L C -0.334 176.350 176.870 -0.310 0.000 1.124 19 L CA -0.981 53.658 54.840 -0.336 0.000 0.816 19 L CB 0.140 42.054 42.059 -0.242 0.000 1.129 19 L HN -0.008 nan 8.230 nan 0.000 0.448 20 Y N 2.515 122.853 120.300 0.063 0.000 2.454 20 Y HA 0.411 4.785 4.550 -0.293 0.000 0.345 20 Y C 0.047 176.011 175.900 0.107 0.000 0.970 20 Y CA -0.422 57.734 58.100 0.093 0.000 1.204 20 Y CB 0.650 39.140 38.460 0.050 0.000 1.122 20 Y HN 0.452 nan 8.280 nan 0.000 0.514 21 K N 0.455 121.022 120.400 0.279 0.000 2.480 21 K HA 0.528 4.671 4.320 -0.295 0.000 0.258 21 K C -0.322 176.467 176.600 0.315 0.000 0.990 21 K CA -1.130 55.260 56.287 0.171 0.000 0.857 21 K CB 1.816 34.283 32.500 -0.055 0.000 1.384 21 K HN 0.530 nan 8.250 nan 0.000 0.446 22 T N -2.591 112.054 114.554 0.152 0.000 2.788 22 T HA 0.046 4.219 4.350 -0.295 0.000 0.287 22 T C 0.804 175.396 174.700 -0.180 0.000 1.007 22 T CA -0.458 61.728 62.100 0.144 0.000 1.005 22 T CB 0.500 69.377 68.868 0.014 0.000 1.012 22 T HN 0.784 nan 8.240 nan 0.000 0.530 23 W N 0.796 121.630 121.300 -0.777 0.000 2.358 23 W HA -0.095 4.388 4.660 -0.296 0.000 0.303 23 W C 1.619 177.731 176.519 -0.678 0.000 1.208 23 W CA 1.687 58.253 57.345 -1.299 0.000 1.274 23 W CB -0.312 28.331 29.460 -1.360 0.000 1.138 23 W HN 0.765 nan 8.180 nan 0.000 0.515 24 D N 0.257 120.599 120.400 -0.097 0.000 2.092 24 D HA -0.211 4.252 4.640 -0.295 0.000 0.193 24 D C 1.664 177.810 176.300 -0.256 0.000 0.994 24 D CA 1.951 55.907 54.000 -0.073 0.000 0.828 24 D CB -0.708 40.092 40.800 -0.000 0.000 0.963 24 D HN 0.138 nan 8.370 nan 0.000 0.450 25 D N 0.125 120.388 120.400 -0.229 0.000 2.178 25 D HA -0.071 4.392 4.640 -0.295 0.000 0.201 25 D C 1.926 178.007 176.300 -0.365 0.000 0.980 25 D CA 1.075 54.946 54.000 -0.214 0.000 0.842 25 D CB -0.236 40.486 40.800 -0.131 0.000 0.948 25 D HN 0.153 nan 8.370 nan 0.000 0.472 26 A N 0.910 123.351 122.820 -0.632 0.000 1.873 26 A HA -0.187 3.956 4.320 -0.295 0.000 0.215 26 A C 2.160 179.254 177.584 -0.818 0.000 1.186 26 A CA 1.826 53.215 52.037 -1.081 0.000 0.616 26 A CB -0.551 17.641 19.000 -1.346 0.000 0.823 26 A HN 0.164 nan 8.150 nan 0.000 0.442 27 E N 0.197 119.865 120.200 -0.885 0.000 2.058 27 E HA -0.222 3.951 4.350 -0.295 0.000 0.194 27 E C 2.196 178.581 176.600 -0.358 0.000 0.997 27 E CA 1.714 57.683 56.400 -0.718 0.000 0.801 27 E CB -0.319 28.740 29.700 -1.068 0.000 0.746 27 E HN 0.460 nan 8.360 nan 0.000 0.450 28 R N -0.677 119.647 120.500 -0.293 0.000 2.081 28 R HA -0.146 4.017 4.340 -0.295 0.000 0.235 28 R C 2.391 178.623 176.300 -0.113 0.000 1.131 28 R CA 1.548 57.551 56.100 -0.162 0.000 0.960 28 R CB -0.706 29.522 30.300 -0.120 0.000 0.856 28 R HN 0.382 nan 8.270 nan 0.000 0.436 29 F N 0.802 120.590 119.950 -0.270 0.000 2.134 29 F HA -0.260 4.088 4.527 -0.299 0.000 0.299 29 F C 2.335 178.033 175.800 -0.170 0.000 1.097 29 F CA 1.536 59.404 58.000 -0.219 0.000 1.264 29 F CB -0.416 38.432 39.000 -0.253 0.000 1.001 29 F HN 0.042 nan 8.300 nan 0.000 0.479 30 c N 0.336 118.966 118.600 0.051 0.000 2.429 30 c HA -0.177 4.215 4.570 -0.295 0.000 0.277 30 c C 2.919 176.953 174.090 -0.093 0.000 1.262 30 c CA 1.782 58.146 56.329 0.060 0.000 1.733 30 c CB -1.588 40.983 42.510 0.101 0.000 2.010 30 c HN 0.701 nan 8.230 nan 0.000 0.483 31 T N -0.693 113.751 114.554 -0.184 0.000 2.946 31 T HA -0.156 4.017 4.350 -0.295 0.000 0.271 31 T C 1.189 175.768 174.700 -0.202 0.000 1.104 31 T CA 1.609 63.558 62.100 -0.252 0.000 1.114 31 T CB -0.453 68.274 68.868 -0.234 0.000 0.867 31 T HN 0.705 nan 8.240 nan 0.000 0.513 32 E N 0.025 120.091 120.200 -0.222 0.000 2.476 32 E HA 0.075 4.247 4.350 -0.295 0.000 0.199 32 E C 1.912 178.367 176.600 -0.241 0.000 1.021 32 E CA -0.078 56.178 56.400 -0.240 0.000 0.907 32 E CB 0.183 29.709 29.700 -0.289 0.000 0.974 32 E HN 0.423 nan 8.360 nan 0.000 0.489 33 Q N 0.009 119.692 119.800 -0.194 0.000 2.389 33 Q HA 0.192 4.354 4.340 -0.295 0.000 0.204 33 Q C 0.428 176.506 176.000 0.131 0.000 0.944 33 Q CA 0.320 56.129 55.803 0.009 0.000 0.908 33 Q CB 1.070 29.945 28.738 0.227 0.000 1.002 33 Q HN 0.142 nan 8.270 nan 0.000 0.493 34 A N 0.103 122.920 122.820 -0.006 0.000 2.583 34 A HA 0.392 4.535 4.320 -0.295 0.000 0.292 34 A C -1.288 176.206 177.584 -0.150 0.000 1.045 34 A CA -0.875 51.080 52.037 -0.136 0.000 0.672 34 A CB 0.886 19.690 19.000 -0.327 0.000 1.283 34 A HN 0.006 nan 8.150 nan 0.000 0.419 35 K N 0.591 120.892 120.400 -0.165 0.000 2.416 35 K HA 0.399 4.541 4.320 -0.295 0.000 0.283 35 K C 1.096 177.603 176.600 -0.155 0.000 1.037 35 K CA 1.397 57.596 56.287 -0.145 0.000 0.995 35 K CB 0.017 32.442 32.500 -0.125 0.000 0.938 35 K HN 2.262 nan 8.250 nan 0.000 0.475 36 G N 2.751 111.452 108.800 -0.165 0.000 2.136 36 G HA2 -0.234 3.549 3.960 -0.295 0.000 0.242 36 G HA3 -0.234 3.549 3.960 -0.295 0.000 0.242 36 G C 0.350 175.108 174.900 -0.236 0.000 0.989 36 G CA -0.095 44.910 45.100 -0.159 0.000 0.682 36 G HN 0.950 nan 8.290 nan 0.000 0.522 37 G N -0.752 107.879 108.800 -0.281 0.000 2.483 37 G HA2 0.552 4.334 3.960 -0.295 0.000 0.248 37 G HA3 0.552 4.334 3.960 -0.295 0.000 0.248 37 G C -0.233 174.383 174.900 -0.473 0.000 1.248 37 G CA 0.103 45.085 45.100 -0.196 0.000 0.838 37 G HN 0.543 nan 8.290 nan 0.000 0.566 38 H N -0.312 118.776 119.070 0.029 0.000 2.932 38 H HA 0.213 4.591 4.556 -0.298 0.000 0.307 38 H C -0.423 174.915 175.328 0.015 0.000 1.391 38 H CA -0.702 55.334 56.048 -0.020 0.000 1.130 38 H CB 1.131 30.876 29.762 -0.027 0.000 1.836 38 H HN 0.319 nan 8.280 nan 0.000 0.522 39 L N 1.139 122.411 121.223 0.081 0.000 2.467 39 L HA 0.034 4.197 4.340 -0.295 0.000 0.270 39 L C 0.936 177.891 176.870 0.142 0.000 1.205 39 L CA -0.205 54.671 54.840 0.059 0.000 0.828 39 L CB 0.551 42.525 42.059 -0.142 0.000 1.101 39 L HN 0.239 nan 8.230 nan 0.000 0.479 40 V N 2.893 122.923 119.914 0.192 0.000 2.694 40 V HA -0.003 3.940 4.120 -0.295 0.000 0.306 40 V C 0.386 176.579 176.094 0.165 0.000 1.054 40 V CA 0.014 62.446 62.300 0.220 0.000 1.161 40 V CB 1.198 33.198 31.823 0.295 0.000 0.916 40 V HN 0.854 nan 8.190 nan 0.000 0.490 41 S N 7.444 123.253 115.700 0.182 0.000 2.474 41 S HA 0.588 4.881 4.470 -0.295 0.000 0.321 41 S C -0.631 174.096 174.600 0.212 0.000 1.080 41 S CA -0.748 57.532 58.200 0.133 0.000 1.106 41 S CB 0.991 64.259 63.200 0.114 0.000 0.984 41 S HN 0.592 nan 8.310 nan 0.000 0.464 42 I N 3.134 123.815 120.570 0.184 0.000 2.282 42 I HA 0.226 4.219 4.170 -0.295 0.000 0.290 42 I C 0.622 176.958 176.117 0.364 0.000 1.090 42 I CA -0.165 61.325 61.300 0.317 0.000 1.231 42 I CB 0.557 38.813 38.000 0.428 0.000 1.434 42 I HN 0.786 nan 8.210 nan 0.000 0.487 43 E N 3.662 124.037 120.200 0.292 0.000 2.476 43 E HA 0.089 4.262 4.350 -0.295 0.000 0.196 43 E C -0.091 176.632 176.600 0.204 0.000 1.029 43 E CA -0.126 56.420 56.400 0.244 0.000 0.896 43 E CB 0.551 30.367 29.700 0.193 0.000 1.012 43 E HN 0.702 nan 8.360 nan 0.000 0.475 44 S N -1.797 114.030 115.700 0.211 0.000 2.595 44 S HA 0.539 4.831 4.470 -0.295 0.000 0.270 44 S C 0.560 175.249 174.600 0.149 0.000 1.145 44 S CA -0.478 57.816 58.200 0.157 0.000 0.825 44 S CB 1.097 64.385 63.200 0.148 0.000 1.107 44 S HN -0.043 nan 8.310 nan 0.000 0.461 45 A N 1.159 124.040 122.820 0.102 0.000 1.972 45 A HA 0.237 4.380 4.320 -0.295 0.000 0.219 45 A C 2.033 179.669 177.584 0.088 0.000 1.169 45 A CA 2.033 54.117 52.037 0.077 0.000 0.635 45 A CB -1.608 17.420 19.000 0.046 0.000 0.810 45 A HN 1.462 nan 8.150 nan 0.000 0.446 46 G N -0.522 108.351 108.800 0.122 0.000 2.404 46 G HA2 -0.247 3.536 3.960 -0.295 0.000 0.215 46 G HA3 -0.247 3.536 3.960 -0.295 0.000 0.215 46 G C 1.475 176.397 174.900 0.037 0.000 1.174 46 G CA 1.042 46.231 45.100 0.148 0.000 0.780 46 G HN 0.656 nan 8.290 nan 0.000 0.537 47 E N 0.451 120.720 120.200 0.115 0.000 2.110 47 E HA -0.014 4.159 4.350 -0.295 0.000 0.193 47 E C 2.717 179.306 176.600 -0.017 0.000 0.988 47 E CA 0.910 57.290 56.400 -0.034 0.000 0.804 47 E CB -0.217 29.634 29.700 0.252 0.000 0.745 47 E HN 0.339 nan 8.360 nan 0.000 0.458 48 A N 1.255 124.130 122.820 0.091 0.000 1.902 48 A HA -0.205 3.938 4.320 -0.295 0.000 0.217 48 A C 1.790 179.404 177.584 0.051 0.000 1.181 48 A CA 1.805 53.919 52.037 0.129 0.000 0.623 48 A CB -0.433 18.665 19.000 0.164 0.000 0.818 48 A HN 0.266 nan 8.150 nan 0.000 0.443 49 D N -1.219 119.186 120.400 0.007 0.000 2.117 49 D HA -0.104 4.359 4.640 -0.295 0.000 0.198 49 D C 1.609 177.845 176.300 -0.107 0.000 0.982 49 D CA 1.046 55.031 54.000 -0.025 0.000 0.828 49 D CB -0.424 40.372 40.800 -0.008 0.000 0.967 49 D HN 0.477 nan 8.370 nan 0.000 0.464 50 F N 1.333 121.060 119.950 -0.371 0.000 2.102 50 F HA -0.206 4.206 4.527 -0.192 0.000 0.298 50 F C 2.200 177.772 175.800 -0.379 0.000 1.105 50 F CA 1.037 58.730 58.000 -0.511 0.000 1.239 50 F CB -0.124 38.205 39.000 -1.118 0.000 0.991 50 F HN -0.223 nan 8.300 nan 0.000 0.474 51 V N 0.373 120.193 119.914 -0.157 0.000 2.358 51 V HA -0.285 3.658 4.120 -0.295 0.000 0.246 51 V C 2.701 178.702 176.094 -0.155 0.000 1.047 51 V CA 1.649 63.875 62.300 -0.123 0.000 1.035 51 V CB -1.517 30.326 31.823 0.034 0.000 0.658 51 V HN 0.474 nan 8.190 nan 0.000 0.452 52 A N -0.176 122.596 122.820 -0.079 0.000 1.908 52 A HA -0.315 3.828 4.320 -0.295 0.000 0.218 52 A C 2.198 179.704 177.584 -0.130 0.000 1.181 52 A CA 2.282 54.306 52.037 -0.023 0.000 0.627 52 A CB -0.554 18.500 19.000 0.090 0.000 0.818 52 A HN 0.549 nan 8.150 nan 0.000 0.445 53 Q N -0.667 119.009 119.800 -0.207 0.000 2.079 53 Q HA -0.117 4.045 4.340 -0.295 0.000 0.200 53 Q C 1.814 177.621 176.000 -0.322 0.000 0.974 53 Q CA 1.713 57.366 55.803 -0.250 0.000 0.840 53 Q CB -0.540 28.008 28.738 -0.318 0.000 0.898 53 Q HN 0.464 nan 8.270 nan 0.000 0.430 54 L N -0.592 120.374 121.223 -0.428 0.000 2.046 54 L HA -0.116 4.047 4.340 -0.295 0.000 0.208 54 L C 2.146 178.817 176.870 -0.332 0.000 1.077 54 L CA 1.511 56.116 54.840 -0.393 0.000 0.747 54 L CB -0.688 41.139 42.059 -0.387 0.000 0.896 54 L HN 0.183 nan 8.230 nan 0.000 0.432 55 V N -1.155 118.538 119.914 -0.368 0.000 2.307 55 V HA -0.279 3.664 4.120 -0.295 0.000 0.245 55 V C 2.423 178.219 176.094 -0.496 0.000 1.045 55 V CA 2.143 64.142 62.300 -0.501 0.000 1.024 55 V CB -0.986 30.377 31.823 -0.767 0.000 0.651 55 V HN 0.501 nan 8.190 nan 0.000 0.449 56 T N -0.511 113.817 114.554 -0.376 0.000 2.803 56 T HA -0.162 4.011 4.350 -0.295 0.000 0.269 56 T C 1.698 176.316 174.700 -0.137 0.000 1.052 56 T CA 1.246 63.252 62.100 -0.156 0.000 1.136 56 T CB -0.207 68.656 68.868 -0.008 0.000 0.864 56 T HN 0.435 nan 8.240 nan 0.000 0.467 57 E N 0.829 120.923 120.200 -0.176 0.000 2.478 57 E HA 0.104 4.277 4.350 -0.295 0.000 0.194 57 E C 1.037 177.539 176.600 -0.163 0.000 1.045 57 E CA 0.322 56.631 56.400 -0.151 0.000 0.868 57 E CB 0.139 29.744 29.700 -0.158 0.000 0.885 57 E HN 0.481 nan 8.360 nan 0.000 0.505 58 N N -0.593 117.983 118.700 -0.206 0.000 2.082 58 N HA 0.096 4.658 4.740 -0.295 0.000 0.228 58 N C 0.968 176.347 175.510 -0.218 0.000 1.341 58 N CA -0.020 52.903 53.050 -0.212 0.000 0.873 58 N CB 1.203 39.535 38.487 -0.260 0.000 1.137 58 N HN 0.055 nan 8.380 nan 0.000 0.505 59 I N 1.068 121.506 120.570 -0.219 0.000 3.518 59 I HA 0.009 4.002 4.170 -0.295 0.000 0.260 59 I C 0.351 176.410 176.117 -0.097 0.000 1.148 59 I CA 0.736 61.920 61.300 -0.194 0.000 1.440 59 I CB -0.920 36.918 38.000 -0.270 0.000 1.485 59 I HN 0.075 nan 8.210 nan 0.000 0.456 60 Q N 3.542 123.307 119.800 -0.058 0.000 2.621 60 Q HA -0.284 3.878 4.340 -0.295 0.000 0.172 60 Q C -0.668 175.350 176.000 0.031 0.000 1.376 60 Q CA 1.266 57.081 55.803 0.020 0.000 0.657 60 Q CB -2.100 26.636 28.738 -0.004 0.000 0.774 60 Q HN 0.759 nan 8.270 nan 0.000 0.312 61 N N 0.482 119.224 118.700 0.070 0.000 2.324 61 N HA 0.003 4.566 4.740 -0.295 0.000 0.235 61 N C -0.421 175.107 175.510 0.029 0.000 1.162 61 N CA 0.434 53.516 53.050 0.053 0.000 0.834 61 N CB 0.837 39.367 38.487 0.072 0.000 1.354 61 N HN 0.649 nan 8.380 nan 0.000 0.471 62 T N 0.362 114.936 114.554 0.033 0.000 6.974 62 T HA -0.174 3.998 4.350 -0.295 0.000 0.287 62 T C -0.487 174.176 174.700 -0.062 0.000 2.146 62 T CA 1.365 63.453 62.100 -0.020 0.000 3.451 62 T CB -1.037 67.818 68.868 -0.021 0.000 1.630 62 T HN 0.361 nan 8.240 nan 0.000 1.173 63 K N -0.269 120.097 120.400 -0.057 0.000 2.533 63 K HA 0.690 4.833 4.320 -0.295 0.000 0.284 63 K C -0.557 175.965 176.600 -0.129 0.000 1.025 63 K CA -0.510 55.706 56.287 -0.119 0.000 0.900 63 K CB 2.239 34.690 32.500 -0.082 0.000 1.519 63 K HN 0.127 nan 8.250 nan 0.000 0.432 64 S N -0.666 114.897 115.700 -0.228 0.000 3.423 64 S HA -0.188 4.105 4.470 -0.295 0.000 0.847 64 S C -1.115 173.318 174.600 -0.278 0.000 1.172 64 S CA 0.176 58.264 58.200 -0.187 0.000 0.998 64 S CB -0.668 62.557 63.200 0.041 0.000 0.656 64 S HN 0.479 nan 8.310 nan 0.000 0.293 65 Y N -0.489 119.771 120.300 -0.066 0.000 2.545 65 Y HA 0.700 5.071 4.550 -0.298 0.000 0.324 65 Y C 0.644 176.465 175.900 -0.130 0.000 1.220 65 Y CA -1.003 57.055 58.100 -0.069 0.000 1.290 65 Y CB 0.960 39.328 38.460 -0.154 0.000 1.355 65 Y HN 0.476 nan 8.280 nan 0.000 0.516 66 V N 0.670 120.673 119.914 0.149 0.000 2.376 66 V HA 0.167 4.110 4.120 -0.295 0.000 0.287 66 V C -0.994 175.205 176.094 0.174 0.000 1.015 66 V CA -1.348 61.000 62.300 0.079 0.000 0.834 66 V CB 0.366 32.230 31.823 0.068 0.000 1.001 66 V HN 0.667 nan 8.190 nan 0.000 0.428 67 W N 5.601 127.035 121.300 0.222 0.000 2.231 67 W HA 0.423 4.904 4.660 -0.299 0.000 0.341 67 W C 0.451 177.054 176.519 0.141 0.000 1.298 67 W CA -0.279 57.174 57.345 0.181 0.000 1.266 67 W CB 0.442 29.959 29.460 0.095 0.000 1.172 67 W HN 0.566 nan 8.180 nan 0.000 0.568 68 I N -0.517 120.306 120.570 0.422 0.000 3.002 68 I HA 0.714 4.706 4.170 -0.295 0.000 0.310 68 I C 0.936 177.191 176.117 0.231 0.000 1.087 68 I CA -1.203 60.215 61.300 0.197 0.000 1.017 68 I CB 1.811 39.794 38.000 -0.029 0.000 1.226 68 I HN 0.547 nan 8.210 nan 0.000 0.443 69 G N 2.295 111.176 108.800 0.137 0.000 2.956 69 G HA2 0.139 3.922 3.960 -0.295 0.000 0.207 69 G HA3 0.139 3.922 3.960 -0.295 0.000 0.207 69 G C 0.118 175.148 174.900 0.217 0.000 1.162 69 G CA 0.078 45.310 45.100 0.221 0.000 0.796 69 G HN 0.433 nan 8.290 nan 0.000 0.527 70 L N 1.421 122.658 121.223 0.024 0.000 2.265 70 L HA 0.692 4.855 4.340 -0.295 0.000 0.288 70 L C 0.253 177.028 176.870 -0.157 0.000 1.058 70 L CA -0.845 53.935 54.840 -0.100 0.000 0.809 70 L CB 0.586 42.483 42.059 -0.270 0.000 1.179 70 L HN 0.416 nan 8.230 nan 0.000 0.429 71 R N 2.925 123.280 120.500 -0.242 0.000 2.733 71 R HA 0.631 4.794 4.340 -0.295 0.000 0.272 71 R C -1.745 174.368 176.300 -0.312 0.000 1.029 71 R CA -1.109 54.752 56.100 -0.398 0.000 0.888 71 R CB 0.904 30.675 30.300 -0.882 0.000 1.251 71 R HN 0.189 nan 8.270 nan 0.000 0.464 72 V N 2.731 122.460 119.914 -0.307 0.000 2.470 72 V HA 0.013 3.955 4.120 -0.295 0.000 0.276 72 V C 1.234 177.177 176.094 -0.252 0.000 1.040 72 V CA 0.110 62.273 62.300 -0.230 0.000 1.008 72 V CB 0.973 32.672 31.823 -0.207 0.000 0.990 72 V HN 0.773 nan 8.190 nan 0.000 0.477 73 Q N 3.542 123.230 119.800 -0.186 0.000 2.020 73 Q HA -0.031 4.132 4.340 -0.295 0.000 0.202 73 Q C 1.620 177.535 176.000 -0.142 0.000 0.982 73 Q CA 1.302 57.009 55.803 -0.160 0.000 0.838 73 Q CB -0.165 28.510 28.738 -0.105 0.000 0.899 73 Q HN 0.960 nan 8.270 nan 0.000 0.423 74 G N 0.707 109.435 108.800 -0.120 0.000 2.680 74 G HA2 -0.144 3.639 3.960 -0.295 0.000 0.274 74 G HA3 -0.144 3.639 3.960 -0.295 0.000 0.274 74 G C 0.106 174.932 174.900 -0.123 0.000 1.292 74 G CA -0.172 44.865 45.100 -0.105 0.000 1.007 74 G HN 0.180 nan 8.290 nan 0.000 0.578 75 K N -0.386 119.951 120.400 -0.105 0.000 2.537 75 K HA 0.168 4.311 4.320 -0.295 0.000 0.206 75 K C -0.212 176.318 176.600 -0.117 0.000 1.041 75 K CA -0.126 56.096 56.287 -0.109 0.000 1.090 75 K CB 0.139 32.592 32.500 -0.079 0.000 0.833 75 K HN 0.444 nan 8.250 nan 0.000 0.493 76 E N 0.756 120.879 120.200 -0.128 0.000 2.373 76 E HA 0.089 4.261 4.350 -0.295 0.000 0.263 76 E C 0.615 177.083 176.600 -0.220 0.000 1.073 76 E CA -0.200 56.116 56.400 -0.141 0.000 0.894 76 E CB 0.885 30.514 29.700 -0.118 0.000 1.008 76 E HN -0.128 nan 8.360 nan 0.000 0.420 77 K N 0.921 121.158 120.400 -0.271 0.000 2.211 77 K HA 0.021 4.164 4.320 -0.295 0.000 0.201 77 K C 0.159 176.428 176.600 -0.550 0.000 1.052 77 K CA 0.679 56.647 56.287 -0.532 0.000 0.973 77 K CB 0.270 32.373 32.500 -0.661 0.000 0.766 77 K HN 0.614 nan 8.250 nan 0.000 0.466 78 Q N -0.267 119.370 119.800 -0.272 0.000 2.340 78 Q HA 0.291 4.453 4.340 -0.295 0.000 0.276 78 Q C -1.242 174.690 176.000 -0.113 0.000 1.048 78 Q CA -0.628 55.077 55.803 -0.163 0.000 0.832 78 Q CB 1.427 30.147 28.738 -0.030 0.000 1.373 78 Q HN -0.055 nan 8.270 nan 0.000 0.409 79 C N 1.147 120.390 119.300 -0.095 0.000 2.322 79 C HA 0.540 4.823 4.460 -0.295 0.000 0.324 79 C C 0.728 175.684 174.990 -0.056 0.000 1.284 79 C CA -0.189 58.784 59.018 -0.074 0.000 1.606 79 C CB 0.376 28.072 27.740 -0.073 0.000 2.251 79 C HN 1.031 nan 8.230 nan 0.000 0.502 80 S N 1.708 117.380 115.700 -0.047 0.000 3.477 80 S HA -0.165 4.128 4.470 -0.295 0.000 0.357 80 S C 0.291 174.865 174.600 -0.043 0.000 1.083 80 S CA 0.815 58.993 58.200 -0.036 0.000 1.042 80 S CB -1.234 61.950 63.200 -0.026 0.000 0.911 80 S HN 0.895 nan 8.310 nan 0.000 0.490 81 S N 1.323 116.984 115.700 -0.066 0.000 2.429 81 S HA 0.441 4.734 4.470 -0.295 0.000 0.302 81 S C 0.128 174.643 174.600 -0.141 0.000 1.115 81 S CA -0.724 57.421 58.200 -0.092 0.000 1.095 81 S CB 1.348 64.487 63.200 -0.102 0.000 0.987 81 S HN 0.427 nan 8.310 nan 0.000 0.474 82 E N 1.096 121.230 120.200 -0.110 0.000 2.244 82 E HA 0.291 4.463 4.350 -0.295 0.000 0.266 82 E C -0.943 175.609 176.600 -0.079 0.000 0.914 82 E CA -0.801 55.545 56.400 -0.091 0.000 0.794 82 E CB 1.231 30.939 29.700 0.013 0.000 1.210 82 E HN 0.564 nan 8.360 nan 0.000 0.414 83 W N 1.250 122.570 121.300 0.033 0.000 2.170 83 W HA -0.064 4.420 4.660 -0.294 0.000 0.342 83 W C 1.797 178.329 176.519 0.022 0.000 1.294 83 W CA 0.153 57.515 57.345 0.027 0.000 1.246 83 W CB 0.463 29.939 29.460 0.026 0.000 1.156 83 W HN 0.613 nan 8.180 nan 0.000 0.572 84 S N 0.086 115.955 115.700 0.282 0.000 2.419 84 S HA -0.306 3.987 4.470 -0.295 0.000 0.235 84 S C 1.310 175.993 174.600 0.138 0.000 1.019 84 S CA 1.621 59.918 58.200 0.161 0.000 0.982 84 S CB -0.492 62.786 63.200 0.131 0.000 0.789 84 S HN 0.690 nan 8.310 nan 0.000 0.490 85 D N 0.964 121.461 120.400 0.162 0.000 2.350 85 D HA 0.157 4.620 4.640 -0.295 0.000 0.216 85 D C 1.526 177.884 176.300 0.097 0.000 0.968 85 D CA 0.967 55.025 54.000 0.095 0.000 0.894 85 D CB -0.885 39.943 40.800 0.048 0.000 0.909 85 D HN 0.677 nan 8.370 nan 0.000 0.520 86 G N -0.377 108.505 108.800 0.136 0.000 2.213 86 G HA2 -0.247 3.536 3.960 -0.295 0.000 0.226 86 G HA3 -0.247 3.536 3.960 -0.295 0.000 0.226 86 G C 0.393 175.372 174.900 0.132 0.000 0.992 86 G CA 0.320 45.486 45.100 0.110 0.000 0.632 86 G HN 0.862 nan 8.290 nan 0.000 0.511 87 S N 0.284 116.095 115.700 0.185 0.000 2.603 87 S HA 0.725 5.017 4.470 -0.295 0.000 0.268 87 S C 0.521 175.300 174.600 0.298 0.000 1.317 87 S CA 0.538 58.861 58.200 0.205 0.000 1.012 87 S CB 1.757 65.058 63.200 0.168 0.000 0.926 87 S HN 0.777 nan 8.310 nan 0.000 0.539 88 S N 0.546 116.383 115.700 0.228 0.000 2.592 88 S HA 0.336 4.628 4.470 -0.295 0.000 0.271 88 S C -0.126 174.647 174.600 0.288 0.000 1.326 88 S CA -0.721 57.590 58.200 0.186 0.000 1.024 88 S CB 1.147 64.418 63.200 0.118 0.000 0.921 88 S HN 0.839 nan 8.310 nan 0.000 0.527 89 V N 2.707 122.698 119.914 0.129 0.000 2.432 89 V HA 0.471 4.414 4.120 -0.295 0.000 0.275 89 V C 0.244 176.435 176.094 0.161 0.000 1.043 89 V CA 0.364 62.751 62.300 0.145 0.000 0.925 89 V CB 1.064 32.771 31.823 -0.194 0.000 0.985 89 V HN 0.936 nan 8.190 nan 0.000 0.466 90 S N 4.597 120.446 115.700 0.248 0.000 3.429 90 S HA 0.220 4.513 4.470 -0.295 0.000 0.237 90 S C -0.038 174.684 174.600 0.204 0.000 1.037 90 S CA 0.136 58.447 58.200 0.185 0.000 0.806 90 S CB -0.084 63.225 63.200 0.182 0.000 0.882 90 S HN 0.820 nan 8.310 nan 0.000 0.556 91 Y N 5.064 125.462 120.300 0.165 0.000 2.425 91 Y HA 0.394 4.767 4.550 -0.295 0.000 0.331 91 Y C -0.069 175.942 175.900 0.185 0.000 1.157 91 Y CA -0.241 57.946 58.100 0.143 0.000 1.372 91 Y CB 0.243 38.772 38.460 0.115 0.000 1.253 91 Y HN 0.313 nan 8.280 nan 0.000 0.536 92 E N 3.480 123.237 120.200 -0.738 0.000 2.372 92 E HA 0.243 4.416 4.350 -0.295 0.000 0.279 92 E C -1.781 174.457 176.600 -0.602 0.000 0.946 92 E CA -1.109 54.968 56.400 -0.538 0.000 0.769 92 E CB 1.456 31.124 29.700 -0.054 0.000 1.230 92 E HN 0.504 nan 8.360 nan 0.000 0.442 93 N N 1.825 120.268 118.700 -0.428 0.000 2.646 93 N HA 0.194 4.757 4.740 -0.295 0.000 0.303 93 N C -1.876 173.567 175.510 -0.111 0.000 1.921 93 N CA -0.447 52.471 53.050 -0.220 0.000 0.872 93 N CB 0.274 38.670 38.487 -0.152 0.000 1.327 93 N HN 0.473 nan 8.380 nan 0.000 0.492 94 W N 0.970 122.208 121.300 -0.104 0.000 2.181 94 W HA 0.313 4.797 4.660 -0.295 0.000 0.335 94 W C 0.803 177.283 176.519 -0.064 0.000 1.310 94 W CA -0.210 57.090 57.345 -0.074 0.000 1.226 94 W CB 0.558 29.972 29.460 -0.076 0.000 1.155 94 W HN 0.063 nan 8.180 nan 0.000 0.565 95 I N 3.314 124.019 120.570 0.225 0.000 2.441 95 I HA -0.051 3.942 4.170 -0.295 0.000 0.287 95 I C 1.388 177.555 176.117 0.083 0.000 1.049 95 I CA -0.122 61.234 61.300 0.093 0.000 1.381 95 I CB 1.198 39.221 38.000 0.038 0.000 1.409 95 I HN 0.611 nan 8.210 nan 0.000 0.523 96 E N 4.436 124.630 120.200 -0.010 0.000 2.097 96 E HA -0.261 3.911 4.350 -0.295 0.000 0.196 96 E C 1.960 178.396 176.600 -0.274 0.000 1.000 96 E CA 1.626 57.986 56.400 -0.067 0.000 0.804 96 E CB 0.045 29.727 29.700 -0.030 0.000 0.740 96 E HN 0.842 nan 8.360 nan 0.000 0.454 97 A N 1.006 123.490 122.820 -0.559 0.000 2.168 97 A HA -0.128 4.015 4.320 -0.295 0.000 0.215 97 A C 1.710 179.162 177.584 -0.220 0.000 1.152 97 A CA 0.810 52.322 52.037 -0.875 0.000 0.716 97 A CB -0.026 18.535 19.000 -0.732 0.000 0.794 97 A HN 0.053 nan 8.150 nan 0.000 0.465 98 E N -0.137 120.045 120.200 -0.030 0.000 2.442 98 E HA 0.024 4.197 4.350 -0.295 0.000 0.195 98 E C 0.249 176.939 176.600 0.151 0.000 1.030 98 E CA 0.182 56.668 56.400 0.143 0.000 0.869 98 E CB 0.083 29.949 29.700 0.278 0.000 0.857 98 E HN 0.344 nan 8.360 nan 0.000 0.505 99 S N 1.380 117.077 115.700 -0.007 0.000 2.955 99 S HA 0.155 4.448 4.470 -0.295 0.000 0.294 99 S C -0.183 174.383 174.600 -0.057 0.000 1.198 99 S CA -0.463 57.594 58.200 -0.237 0.000 1.008 99 S CB -0.328 62.648 63.200 -0.375 0.000 1.279 99 S HN -0.092 nan 8.310 nan 0.000 0.508 100 K N 3.072 123.453 120.400 -0.031 0.000 2.222 100 K HA 0.144 4.287 4.320 -0.295 0.000 0.243 100 K C 1.071 177.643 176.600 -0.046 0.000 1.160 100 K CA -0.186 56.115 56.287 0.023 0.000 1.090 100 K CB 0.044 32.570 32.500 0.045 0.000 1.694 100 K HN 0.538 nan 8.250 nan 0.000 0.361 101 T N -2.708 111.789 114.554 -0.096 0.000 3.163 101 T HA 0.162 4.335 4.350 -0.295 0.000 0.252 101 T C 0.649 175.220 174.700 -0.216 0.000 1.056 101 T CA -0.473 61.530 62.100 -0.162 0.000 0.947 101 T CB -0.253 68.486 68.868 -0.216 0.000 1.016 101 T HN 0.264 nan 8.240 nan 0.000 0.554 102 c N 0.730 119.238 118.600 -0.154 0.000 2.630 102 c HA 0.828 5.220 4.570 -0.295 0.000 0.346 102 c C -0.379 173.734 174.090 0.037 0.000 1.245 102 c CA -1.048 55.174 56.329 -0.178 0.000 1.804 102 c CB 1.360 43.751 42.510 -0.199 0.000 2.279 102 c HN 0.572 nan 8.230 nan 0.000 0.498 103 L N 1.094 122.398 121.223 0.136 0.000 2.401 103 L HA 0.791 4.953 4.340 -0.295 0.000 0.266 103 L C 0.110 177.147 176.870 0.280 0.000 0.991 103 L CA -0.086 54.847 54.840 0.155 0.000 0.818 103 L CB 1.942 44.031 42.059 0.051 0.000 1.321 103 L HN 0.854 nan 8.230 nan 0.000 0.413 104 G N 1.743 110.636 108.800 0.156 0.000 2.659 104 G HA2 0.653 4.436 3.960 -0.295 0.000 0.296 104 G HA3 0.653 4.436 3.960 -0.295 0.000 0.296 104 G C -1.697 173.359 174.900 0.259 0.000 1.369 104 G CA -0.558 44.648 45.100 0.176 0.000 0.937 104 G HN 0.143 nan 8.290 nan 0.000 0.485 105 L N 0.877 122.302 121.223 0.337 0.000 2.375 105 L HA 0.588 4.751 4.340 -0.295 0.000 0.271 105 L C 0.405 177.580 176.870 0.509 0.000 1.107 105 L CA -0.816 54.285 54.840 0.436 0.000 0.806 105 L CB 1.147 43.485 42.059 0.465 0.000 1.146 105 L HN 0.849 nan 8.230 nan 0.000 0.447 106 E N 1.244 121.640 120.200 0.327 0.000 2.340 106 E HA 0.349 4.522 4.350 -0.295 0.000 0.273 106 E C 0.068 176.288 176.600 -0.633 0.000 0.891 106 E CA -0.848 55.570 56.400 0.031 0.000 0.757 106 E CB 1.661 31.450 29.700 0.149 0.000 1.231 106 E HN 0.271 nan 8.360 nan 0.000 0.439 107 K N 1.858 121.709 120.400 -0.916 0.000 2.044 107 K HA -0.247 3.895 4.320 -0.295 0.000 0.210 107 K C 1.216 177.494 176.600 -0.536 0.000 1.049 107 K CA 2.001 57.650 56.287 -1.063 0.000 0.927 107 K CB -0.093 32.111 32.500 -0.493 0.000 0.713 107 K HN 0.756 nan 8.250 nan 0.000 0.443 108 E N -0.387 119.630 120.200 -0.305 0.000 2.171 108 E HA -0.150 4.023 4.350 -0.295 0.000 0.197 108 E C 0.969 177.481 176.600 -0.147 0.000 0.997 108 E CA 1.708 58.003 56.400 -0.175 0.000 0.810 108 E CB -0.029 29.610 29.700 -0.101 0.000 0.738 108 E HN 0.501 nan 8.360 nan 0.000 0.467 109 T N -2.994 111.463 114.554 -0.161 0.000 3.243 109 T HA 0.404 4.577 4.350 -0.295 0.000 0.264 109 T C 1.076 175.711 174.700 -0.109 0.000 1.000 109 T CA 0.094 62.138 62.100 -0.094 0.000 0.901 109 T CB 0.732 69.586 68.868 -0.024 0.000 1.083 109 T HN 0.196 nan 8.240 nan 0.000 0.559 110 G N 1.577 110.252 108.800 -0.210 0.000 2.187 110 G HA2 -0.334 3.449 3.960 -0.295 0.000 0.261 110 G HA3 -0.334 3.449 3.960 -0.295 0.000 0.261 110 G C 0.432 175.336 174.900 0.008 0.000 1.000 110 G CA -0.012 45.003 45.100 -0.142 0.000 0.718 110 G HN 0.692 nan 8.290 nan 0.000 0.519 111 F N -2.605 117.376 119.950 0.051 0.000 3.034 111 F HA -0.226 4.124 4.527 -0.295 0.000 0.286 111 F C 1.586 177.454 175.800 0.113 0.000 0.804 111 F CA 1.646 59.694 58.000 0.080 0.000 1.161 111 F CB -1.657 37.367 39.000 0.041 0.000 1.317 111 F HN 0.471 nan 8.300 nan 0.000 0.453 112 R N -1.066 119.561 120.500 0.210 0.000 2.508 112 R HA 0.182 4.345 4.340 -0.295 0.000 0.300 112 R C 0.261 176.628 176.300 0.111 0.000 0.970 112 R CA -0.189 56.012 56.100 0.169 0.000 1.102 112 R CB 0.684 31.034 30.300 0.084 0.000 1.246 112 R HN -0.132 nan 8.270 nan 0.000 0.539 113 K N 0.477 120.967 120.400 0.151 0.000 2.324 113 K HA 0.233 4.376 4.320 -0.295 0.000 0.253 113 K C -1.052 175.738 176.600 0.317 0.000 0.932 113 K CA -0.601 55.737 56.287 0.085 0.000 0.799 113 K CB 1.572 34.098 32.500 0.044 0.000 1.154 113 K HN -0.084 nan 8.250 nan 0.000 0.425 114 W N 2.666 124.016 121.300 0.083 0.000 2.387 114 W HA 0.267 4.742 4.660 -0.308 0.000 0.310 114 W C 0.045 176.597 176.519 0.055 0.000 1.181 114 W CA -0.987 56.411 57.345 0.087 0.000 1.333 114 W CB -0.039 29.473 29.460 0.086 0.000 1.286 114 W HN -0.013 nan 8.180 nan 0.000 0.455 115 V N 4.730 124.787 119.914 0.239 0.000 2.407 115 V HA 0.120 4.063 4.120 -0.295 0.000 0.278 115 V C 0.240 176.340 176.094 0.010 0.000 1.037 115 V CA -0.991 61.362 62.300 0.088 0.000 0.900 115 V CB 0.811 32.646 31.823 0.020 0.000 0.983 115 V HN 0.314 nan 8.190 nan 0.000 0.459 116 N N 5.376 124.091 118.700 0.024 0.000 2.452 116 N HA 0.433 4.996 4.740 -0.295 0.000 0.266 116 N C -0.412 175.072 175.510 -0.044 0.000 1.209 116 N CA 0.152 53.207 53.050 0.010 0.000 0.929 116 N CB 0.252 38.754 38.487 0.026 0.000 1.063 116 N HN 0.729 nan 8.380 nan 0.000 0.472 117 I N -1.822 118.733 120.570 -0.026 0.000 3.095 117 I HA 0.449 4.442 4.170 -0.295 0.000 0.310 117 I C -0.968 175.237 176.117 0.146 0.000 1.196 117 I CA -1.428 59.864 61.300 -0.014 0.000 0.985 117 I CB 1.316 39.169 38.000 -0.245 0.000 1.250 117 I HN 0.245 nan 8.210 nan 0.000 0.446 118 Y N 2.961 123.303 120.300 0.070 0.000 2.544 118 Y HA 0.157 4.530 4.550 -0.294 0.000 0.330 118 Y C 0.918 176.960 175.900 0.237 0.000 1.136 118 Y CA -0.653 57.508 58.100 0.101 0.000 1.417 118 Y CB 0.934 39.450 38.460 0.094 0.000 1.229 118 Y HN 0.772 nan 8.280 nan 0.000 0.532 119 c N 3.915 122.346 118.600 -0.282 0.000 2.419 119 c HA -0.067 4.326 4.570 -0.295 0.000 0.283 119 c C 2.431 176.240 174.090 -0.467 0.000 1.373 119 c CA 1.393 57.518 56.329 -0.341 0.000 1.781 119 c CB -1.539 40.730 42.510 -0.401 0.000 1.886 119 c HN 1.102 nan 8.230 nan 0.000 0.520 120 G N -0.655 107.358 108.800 -1.312 0.000 2.920 120 G HA2 0.028 3.810 3.960 -0.295 0.000 0.208 120 G HA3 0.028 3.810 3.960 -0.295 0.000 0.208 120 G C 0.580 175.366 174.900 -0.190 0.000 1.159 120 G CA -0.063 44.565 45.100 -0.787 0.000 0.784 120 G HN 0.621 nan 8.290 nan 0.000 0.535 121 Q N -0.037 119.763 119.800 -0.000 0.000 2.454 121 Q HA 0.245 4.408 4.340 -0.295 0.000 0.247 121 Q C -0.386 175.818 176.000 0.340 0.000 1.028 121 Q CA 0.160 56.115 55.803 0.253 0.000 0.910 121 Q CB 0.378 29.258 28.738 0.237 0.000 1.276 121 Q HN 0.265 nan 8.270 nan 0.000 0.489 122 Q N 2.635 122.579 119.800 0.240 0.000 2.425 122 Q HA 0.392 4.555 4.340 -0.295 0.000 0.254 122 Q C -1.206 174.949 176.000 0.257 0.000 1.032 122 Q CA -0.456 55.512 55.803 0.275 0.000 0.798 122 Q CB 1.169 30.032 28.738 0.208 0.000 1.210 122 Q HN 0.487 nan 8.270 nan 0.000 0.491 123 N N 2.133 120.951 118.700 0.197 0.000 2.509 123 N HA 0.527 5.090 4.740 -0.295 0.000 0.280 123 N C -2.709 172.859 175.510 0.096 0.000 1.306 123 N CA -1.573 51.496 53.050 0.031 0.000 0.782 123 N CB 1.970 40.142 38.487 -0.526 0.000 1.493 123 N HN 0.234 nan 8.380 nan 0.000 0.498 124 P HA 0.386 nan 4.420 nan 0.000 0.279 124 P C -1.034 176.409 177.300 0.240 0.000 1.282 124 P CA 0.001 63.078 63.100 -0.037 0.000 0.788 124 P CB 0.644 32.187 31.700 -0.262 0.000 1.139 125 F N -3.608 116.338 119.950 -0.008 0.000 3.052 125 F HA 0.672 5.022 4.527 -0.294 0.000 0.323 125 F C -1.868 173.978 175.800 0.078 0.000 1.178 125 F CA -1.348 56.709 58.000 0.095 0.000 0.892 125 F CB 0.322 39.448 39.000 0.209 0.000 1.416 125 F HN 0.005 nan 8.300 nan 0.000 0.488 126 V N 0.880 120.967 119.914 0.289 0.000 2.623 126 V HA 0.499 4.442 4.120 -0.295 0.000 0.304 126 V C -0.746 175.538 176.094 0.318 0.000 1.054 126 V CA -0.783 61.607 62.300 0.150 0.000 0.882 126 V CB 1.423 33.310 31.823 0.108 0.000 1.002 126 V HN 1.091 nan 8.190 nan 0.000 0.424 127 c N 3.435 122.207 118.600 0.286 0.000 2.364 127 c HA 0.744 5.137 4.570 -0.295 0.000 0.356 127 c C 0.196 174.433 174.090 0.246 0.000 1.201 127 c CA -0.400 56.122 56.329 0.323 0.000 2.227 127 c CB 1.022 43.787 42.510 0.425 0.000 2.387 127 c HN 0.979 nan 8.230 nan 0.000 0.546 128 E N 0.513 120.853 120.200 0.233 0.000 2.314 128 E HA 0.691 4.864 4.350 -0.295 0.000 0.272 128 E C -1.078 175.566 176.600 0.074 0.000 0.884 128 E CA -0.272 56.170 56.400 0.069 0.000 0.753 128 E CB 1.866 31.531 29.700 -0.059 0.000 1.213 128 E HN 0.890 nan 8.360 nan 0.000 0.432 129 A N 0.000 122.797 122.820 -0.039 0.000 2.254 129 A HA 0.000 4.143 4.320 -0.295 0.000 0.244 129 A CA 0.000 51.945 52.037 -0.154 0.000 0.836 129 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486