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 1ykt_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDA GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.304 61.300 0.008 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.223 124.158 119.914 0.036 0.000 2.427 17 V HA 0.696 4.816 4.120 0.000 0.000 0.286 17 V C 1.180 177.291 176.094 0.029 0.000 1.034 17 V CA 0.543 62.864 62.300 0.034 0.000 0.893 17 V CB 1.333 33.185 31.823 0.048 0.000 0.982 17 V HN 1.133 nan 8.190 nan 0.000 0.452 18 G N 3.503 112.313 108.800 0.017 0.000 2.153 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.252 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.252 18 G C 0.489 175.406 174.900 0.028 0.000 0.994 18 G CA 0.280 45.386 45.100 0.010 0.000 0.698 18 G HN 1.291 nan 8.290 nan 0.000 0.521 19 G N -0.719 108.091 108.800 0.016 0.000 2.641 19 G HA2 0.861 4.821 3.960 0.000 0.000 0.239 19 G HA3 0.861 4.821 3.960 0.000 0.000 0.239 19 G C -0.335 174.608 174.900 0.072 0.000 1.402 19 G CA -0.404 44.694 45.100 -0.003 0.000 1.046 19 G HN 1.304 nan 8.290 nan 0.000 0.565 20 Y N -3.261 117.028 120.300 -0.019 0.000 2.588 20 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 20 Y C -0.168 175.715 175.900 -0.029 0.000 1.065 20 Y CA -1.374 56.714 58.100 -0.019 0.000 1.038 20 Y CB 0.622 39.074 38.460 -0.013 0.000 1.297 20 Y HN 0.414 nan 8.280 nan 0.000 0.467 21 T N 2.553 117.178 114.554 0.119 0.000 2.853 21 T HA 0.180 4.530 4.350 0.000 0.000 0.298 21 T C -0.047 174.723 174.700 0.116 0.000 0.978 21 T CA -0.211 61.915 62.100 0.043 0.000 1.152 21 T CB -0.474 68.441 68.868 0.078 0.000 0.914 21 T HN 0.759 nan 8.240 nan 0.000 0.539 22 c N 3.892 122.488 118.600 -0.007 0.000 2.676 22 c HA 0.171 4.741 4.570 0.000 0.000 0.416 22 c C 1.214 175.379 174.090 0.124 0.000 1.299 22 c CA -0.763 55.591 56.329 0.041 0.000 2.048 22 c CB -0.452 42.012 42.510 -0.077 0.000 2.713 22 c HN 0.814 nan 8.230 nan 0.000 0.624 23 Q N 1.560 121.412 119.800 0.086 0.000 2.300 23 Q HA 0.032 4.372 4.340 0.000 0.000 0.280 23 Q C 0.323 176.267 176.000 -0.094 0.000 1.033 23 Q CA 0.170 55.982 55.803 0.015 0.000 0.903 23 Q CB 0.450 29.194 28.738 0.009 0.000 1.195 23 Q HN 0.773 nan 8.270 nan 0.000 0.386 24 E N 3.888 123.921 120.200 -0.278 0.000 2.820 24 E HA -0.271 4.079 4.350 0.000 0.000 0.251 24 E C -0.607 175.823 176.600 -0.284 0.000 0.944 24 E CA 0.873 56.897 56.400 -0.628 0.000 0.955 24 E CB -0.119 29.203 29.700 -0.629 0.000 0.904 24 E HN 0.904 nan 8.360 nan 0.000 0.513 25 N N 2.194 120.774 118.700 -0.202 0.000 2.747 25 N HA -0.247 4.493 4.740 0.000 0.000 0.249 25 N C 0.227 175.679 175.510 -0.095 0.000 1.107 25 N CA 0.540 53.528 53.050 -0.102 0.000 0.707 25 N CB -1.016 37.422 38.487 -0.082 0.000 1.054 25 N HN 0.494 nan 8.380 nan 0.000 0.555 26 S N -1.768 113.873 115.700 -0.099 0.000 2.548 26 S HA 0.214 4.684 4.470 0.000 0.000 0.215 26 S C 0.524 175.043 174.600 -0.136 0.000 0.976 26 S CA 0.024 58.177 58.200 -0.077 0.000 0.908 26 S CB 0.776 63.954 63.200 -0.037 0.000 0.781 26 S HN 0.131 nan 8.310 nan 0.000 0.519 27 V N 3.364 123.134 119.914 -0.239 0.000 2.361 27 V HA 0.337 4.457 4.120 0.000 0.000 0.252 27 V C -1.767 173.994 176.094 -0.555 0.000 0.986 27 V CA -1.415 60.564 62.300 -0.535 0.000 1.033 27 V CB 0.921 32.450 31.823 -0.491 0.000 1.282 27 V HN 0.215 nan 8.190 nan 0.000 0.514 28 P HA -0.145 nan 4.420 nan 0.000 0.225 28 P C 0.997 178.227 177.300 -0.117 0.000 1.148 28 P CA 1.219 64.215 63.100 -0.173 0.000 0.779 28 P CB 0.080 31.749 31.700 -0.051 0.000 0.780 29 Y N -1.230 119.083 120.300 0.022 0.000 2.482 29 Y HA 0.380 4.930 4.550 0.000 0.000 0.270 29 Y C 1.188 177.109 175.900 0.034 0.000 1.152 29 Y CA -1.216 56.900 58.100 0.027 0.000 1.292 29 Y CB -1.386 37.086 38.460 0.021 0.000 1.070 29 Y HN -0.126 nan 8.280 nan 0.000 0.528 30 Q N 2.622 122.344 119.800 -0.130 0.000 2.314 30 Q HA 0.463 4.803 4.340 0.000 0.000 0.258 30 Q C -0.472 175.598 176.000 0.116 0.000 0.954 30 Q CA -0.383 55.428 55.803 0.013 0.000 0.890 30 Q CB 1.340 29.988 28.738 -0.150 0.000 1.210 30 Q HN 0.335 nan 8.270 nan 0.000 0.410 31 V N 0.367 120.382 119.914 0.168 0.000 3.102 31 V HA 0.845 4.965 4.120 0.000 0.000 0.312 31 V C -0.832 175.380 176.094 0.196 0.000 1.135 31 V CA -0.700 61.684 62.300 0.141 0.000 1.022 31 V CB 1.978 33.831 31.823 0.051 0.000 1.056 31 V HN 0.747 nan 8.190 nan 0.000 0.436 32 S N 2.017 117.747 115.700 0.050 0.000 2.454 32 S HA 0.771 5.241 4.470 0.000 0.000 0.306 32 S C -1.043 173.463 174.600 -0.156 0.000 1.100 32 S CA -0.540 57.663 58.200 0.006 0.000 1.087 32 S CB 1.058 64.117 63.200 -0.236 0.000 1.019 32 S HN 0.755 nan 8.310 nan 0.000 0.480 33 L N 5.440 126.462 121.223 -0.335 0.000 2.275 33 L HA 0.579 4.919 4.340 0.000 0.000 0.288 33 L C 0.514 177.049 176.870 -0.558 0.000 1.046 33 L CA 0.080 54.611 54.840 -0.514 0.000 0.805 33 L CB 1.111 42.655 42.059 -0.858 0.000 1.193 33 L HN 0.749 nan 8.230 nan 0.000 0.426 38 G N 0.781 109.497 108.800 -0.141 0.000 3.006 38 G HA2 0.040 4.000 3.960 0.000 0.000 0.195 38 G HA3 0.040 4.000 3.960 0.000 0.000 0.195 38 G C -0.473 174.477 174.900 0.083 0.000 1.034 38 G CA 0.369 45.444 45.100 -0.042 0.000 0.807 38 G HN 1.282 nan 8.290 nan 0.000 0.469 39 Y N -0.713 119.635 120.300 0.079 0.000 2.638 39 Y HA 0.788 5.338 4.550 0.000 0.000 0.335 39 Y C -0.441 175.545 175.900 0.144 0.000 1.155 39 Y CA -1.734 56.419 58.100 0.089 0.000 1.046 39 Y CB 0.260 38.766 38.460 0.077 0.000 1.303 39 Y HN 0.337 nan 8.280 nan 0.000 0.460 40 H N 2.243 121.451 119.070 0.229 0.000 2.929 40 H HA 0.254 4.810 4.556 0.000 0.000 0.317 40 H C -0.142 175.360 175.328 0.291 0.000 1.031 40 H CA 0.366 56.463 56.048 0.081 0.000 1.466 40 H CB 0.430 30.150 29.762 -0.070 0.000 1.482 40 H HN 0.675 nan 8.280 nan 0.000 0.561 41 F N 1.198 120.844 119.950 -0.506 0.000 2.831 41 F HA 0.440 4.967 4.527 0.000 0.000 0.334 41 F C -0.489 175.106 175.800 -0.341 0.000 1.071 41 F CA -0.717 57.132 58.000 -0.252 0.000 1.172 41 F CB -0.022 38.904 39.000 -0.124 0.000 1.054 41 F HN 0.459 nan 8.300 nan 0.000 0.572 42 c N 0.365 118.265 118.600 -1.168 0.000 3.306 42 c HA 0.785 5.355 4.570 0.000 0.000 0.335 42 c C 0.556 174.392 174.090 -0.423 0.000 1.382 42 c CA -0.510 55.432 56.329 -0.645 0.000 1.254 42 c CB 1.208 43.354 42.510 -0.608 0.000 1.555 42 c HN 0.689 nan 8.230 nan 0.000 0.463 43 G N -0.334 108.413 108.800 -0.088 0.000 2.705 43 G HA2 0.862 4.822 3.960 0.000 0.000 0.299 43 G HA3 0.862 4.822 3.960 0.000 0.000 0.299 43 G C -0.405 174.497 174.900 0.002 0.000 1.315 43 G CA 0.104 45.253 45.100 0.082 0.000 1.045 43 G HN 1.477 nan 8.290 nan 0.000 0.517 44 G N -1.809 107.031 108.800 0.066 0.000 2.506 44 G HA2 0.532 4.492 3.960 0.000 0.000 0.292 44 G HA3 0.532 4.492 3.960 0.000 0.000 0.292 44 G C -1.414 173.552 174.900 0.110 0.000 1.425 44 G CA -0.281 44.852 45.100 0.055 0.000 0.788 44 G HN 0.917 nan 8.290 nan 0.000 0.490 45 S N -0.734 115.033 115.700 0.112 0.000 2.538 45 S HA 0.550 5.020 4.470 0.000 0.000 0.288 45 S C -0.907 173.772 174.600 0.132 0.000 1.108 45 S CA -0.506 57.788 58.200 0.157 0.000 0.971 45 S CB 1.782 65.056 63.200 0.123 0.000 1.041 45 S HN 0.779 nan 8.310 nan 0.000 0.483 46 L N 4.745 126.062 121.223 0.158 0.000 2.313 46 L HA 0.470 4.810 4.340 0.000 0.000 0.282 46 L C 0.612 177.550 176.870 0.114 0.000 1.092 46 L CA 0.137 55.055 54.840 0.130 0.000 0.831 46 L CB 0.152 42.286 42.059 0.125 0.000 1.159 46 L HN 0.827 nan 8.230 nan 0.000 0.442 47 I N 1.097 121.732 120.570 0.107 0.000 3.854 47 I HA 0.412 4.582 4.170 0.000 0.000 0.312 47 I C -0.145 176.016 176.117 0.074 0.000 1.273 47 I CA -0.185 61.156 61.300 0.069 0.000 1.298 47 I CB -0.057 37.971 38.000 0.046 0.000 1.071 47 I HN 0.694 nan 8.210 nan 0.000 0.428 48 N N -0.174 118.598 118.700 0.119 0.000 3.046 48 N HA 0.052 4.792 4.740 0.000 0.000 0.243 48 N C 0.021 175.610 175.510 0.132 0.000 1.452 48 N CA -0.130 52.990 53.050 0.118 0.000 0.882 48 N CB 0.355 38.917 38.487 0.125 0.000 1.425 48 N HN 0.003 nan 8.380 nan 0.000 0.517 49 D N -0.884 119.578 120.400 0.104 0.000 2.354 49 D HA -0.215 4.425 4.640 0.000 0.000 0.216 49 D C 0.222 176.558 176.300 0.060 0.000 0.970 49 D CA 1.486 55.532 54.000 0.076 0.000 0.905 49 D CB -0.008 40.827 40.800 0.058 0.000 0.903 49 D HN 0.728 nan 8.370 nan 0.000 0.508 50 Q N -1.890 117.971 119.800 0.101 0.000 2.113 50 Q HA 0.185 4.525 4.340 0.000 0.000 0.225 50 Q C -0.759 175.106 176.000 -0.225 0.000 0.786 50 Q CA -0.332 55.440 55.803 -0.053 0.000 0.989 50 Q CB 0.847 29.536 28.738 -0.082 0.000 1.174 50 Q HN 0.178 nan 8.270 nan 0.000 0.470 51 W N 0.439 121.734 121.300 -0.008 0.000 2.915 51 W HA 0.586 5.246 4.660 0.000 0.000 0.337 51 W C -0.742 175.774 176.519 -0.004 0.000 1.102 51 W CA -0.626 56.711 57.345 -0.014 0.000 1.224 51 W CB 1.467 30.908 29.460 -0.031 0.000 1.416 51 W HN -0.337 nan 8.180 nan 0.000 0.503 52 V N 3.296 123.350 119.914 0.232 0.000 2.680 52 V HA 0.603 4.723 4.120 0.000 0.000 0.309 52 V C -0.928 175.263 176.094 0.162 0.000 1.052 52 V CA -1.190 61.199 62.300 0.148 0.000 0.908 52 V CB 1.982 33.846 31.823 0.069 0.000 1.001 52 V HN 0.327 nan 8.190 nan 0.000 0.431 53 V N 3.866 123.853 119.914 0.121 0.000 2.513 53 V HA 0.893 5.013 4.120 0.000 0.000 0.299 53 V C -0.127 176.009 176.094 0.070 0.000 1.035 53 V CA 0.470 62.835 62.300 0.107 0.000 0.889 53 V CB 1.950 33.830 31.823 0.094 0.000 0.988 53 V HN 1.044 nan 8.190 nan 0.000 0.440 54 S N 4.275 120.004 115.700 0.049 0.000 2.880 54 S HA 0.885 5.355 4.470 0.000 0.000 0.308 54 S C -0.551 174.026 174.600 -0.038 0.000 1.195 54 S CA -0.001 58.198 58.200 -0.001 0.000 0.866 54 S CB 1.554 64.734 63.200 -0.033 0.000 1.254 54 S HN 1.558 nan 8.310 nan 0.000 0.571 55 A N 0.519 123.273 122.820 -0.109 0.000 2.303 55 A HA 0.765 5.085 4.320 0.000 0.000 0.317 55 A C 1.112 178.543 177.584 -0.254 0.000 1.149 55 A CA 0.144 52.076 52.037 -0.175 0.000 0.822 55 A CB 0.524 19.377 19.000 -0.245 0.000 1.131 55 A HN 1.340 nan 8.150 nan 0.000 0.493 56 A N 0.950 123.543 122.820 -0.378 0.000 1.972 56 A HA -0.135 4.185 4.320 0.000 0.000 0.219 56 A C 1.696 178.994 177.584 -0.476 0.000 1.169 56 A CA 1.693 53.367 52.037 -0.605 0.000 0.635 56 A CB -0.934 17.238 19.000 -1.379 0.000 0.810 56 A HN 1.069 nan 8.150 nan 0.000 0.446 57 H N -2.310 116.574 119.070 -0.311 0.000 2.563 57 H HA 0.026 4.582 4.556 0.000 0.000 0.272 57 H C 1.080 176.476 175.328 0.113 0.000 1.005 57 H CA 1.087 57.156 56.048 0.035 0.000 1.171 57 H CB -0.598 29.279 29.762 0.192 0.000 1.351 57 H HN 0.384 nan 8.280 nan 0.000 0.602 58 c N 1.250 119.740 118.600 -0.184 0.000 2.673 58 c HA 0.077 4.647 4.570 0.000 0.000 0.274 58 c C 0.740 174.932 174.090 0.171 0.000 1.276 58 c CA -0.725 55.619 56.329 0.025 0.000 1.701 58 c CB -2.308 40.148 42.510 -0.089 0.000 1.836 58 c HN 0.564 nan 8.230 nan 0.000 0.596 59 Y N 2.821 123.131 120.300 0.017 0.000 2.811 59 Y HA 0.261 4.811 4.550 0.000 0.000 0.334 59 Y C 0.216 176.118 175.900 0.002 0.000 1.247 59 Y CA 1.010 59.122 58.100 0.020 0.000 1.526 59 Y CB 0.107 38.569 38.460 0.004 0.000 1.284 59 Y HN 0.168 nan 8.280 nan 0.000 0.586 60 K N 2.293 122.035 120.400 -1.096 0.000 2.523 60 K HA 0.262 4.582 4.320 0.000 0.000 0.257 60 K C 0.407 176.411 176.600 -0.992 0.000 0.932 60 K CA -0.016 55.733 56.287 -0.897 0.000 0.812 60 K CB 1.785 33.966 32.500 -0.531 0.000 1.326 60 K HN 0.559 nan 8.250 nan 0.000 0.433 61 S N 2.126 117.455 115.700 -0.619 0.000 2.383 61 S HA 0.010 4.480 4.470 0.000 0.000 0.227 61 S C 0.405 174.900 174.600 -0.176 0.000 1.026 61 S CA 0.610 58.648 58.200 -0.270 0.000 0.981 61 S CB -0.063 63.094 63.200 -0.072 0.000 0.818 61 S HN 0.494 nan 8.310 nan 0.000 0.472 62 R N 0.398 120.785 120.500 -0.187 0.000 2.480 62 R HA 0.721 5.061 4.340 0.000 0.000 0.306 62 R C -1.331 174.901 176.300 -0.113 0.000 0.958 62 R CA -0.332 55.697 56.100 -0.119 0.000 0.861 62 R CB 1.577 31.821 30.300 -0.093 0.000 1.171 62 R HN 0.305 nan 8.270 nan 0.000 0.445 63 I N 1.815 122.347 120.570 -0.063 0.000 2.656 63 I HA 0.269 4.439 4.170 0.000 0.000 0.292 63 I C -0.383 175.725 176.117 -0.014 0.000 1.144 63 I CA -0.760 60.534 61.300 -0.008 0.000 1.038 63 I CB 2.508 40.519 38.000 0.018 0.000 1.244 63 I HN 0.507 nan 8.210 nan 0.000 0.420 67 R N 3.909 124.262 120.500 -0.245 0.000 2.310 67 R HA 0.822 5.162 4.340 0.000 0.000 0.324 67 R C -1.389 174.763 176.300 -0.247 0.000 0.955 67 R CA -0.623 55.227 56.100 -0.416 0.000 0.830 67 R CB 1.788 31.719 30.300 -0.615 0.000 1.154 67 R HN 0.518 nan 8.270 nan 0.000 0.458 68 L N 0.342 121.449 121.223 -0.193 0.000 2.313 68 L HA 0.599 4.939 4.340 0.000 0.000 0.268 68 L C 1.249 178.092 176.870 -0.046 0.000 1.010 68 L CA -0.283 54.516 54.840 -0.069 0.000 0.814 68 L CB 1.683 43.727 42.059 -0.024 0.000 1.304 68 L HN 0.824 nan 8.230 nan 0.000 0.441 69 G N -0.499 108.309 108.800 0.013 0.000 2.153 69 G HA2 -0.198 3.762 3.960 0.000 0.000 0.252 69 G HA3 -0.198 3.762 3.960 0.000 0.000 0.252 69 G C 0.137 175.075 174.900 0.062 0.000 0.994 69 G CA -0.232 44.888 45.100 0.033 0.000 0.698 69 G HN 0.500 nan 8.290 nan 0.000 0.521 70 E N -1.045 119.207 120.200 0.088 0.000 2.343 70 E HA 0.508 4.858 4.350 0.000 0.000 0.269 70 E C 0.773 177.592 176.600 0.364 0.000 1.047 70 E CA -0.251 56.230 56.400 0.135 0.000 0.874 70 E CB 1.560 31.237 29.700 -0.038 0.000 1.033 70 E HN 0.501 nan 8.360 nan 0.000 0.409 71 H N 1.430 120.633 119.070 0.222 0.000 1.920 71 H HA 0.107 4.663 4.556 0.000 0.000 0.186 71 H C -0.125 175.395 175.328 0.320 0.000 0.924 71 H CA 0.097 56.295 56.048 0.250 0.000 1.039 71 H CB 0.503 30.332 29.762 0.111 0.000 1.126 71 H HN 0.310 nan 8.280 nan 0.000 0.379 72 N N 1.454 120.212 118.700 0.096 0.000 2.500 72 N HA 0.048 4.788 4.740 0.000 0.000 0.236 72 N C 0.597 176.069 175.510 -0.063 0.000 1.022 72 N CA -0.054 52.996 53.050 -0.000 0.000 0.935 72 N CB 0.538 39.041 38.487 0.026 0.000 1.147 72 N HN 0.428 nan 8.380 nan 0.000 0.512 73 I N 3.337 123.773 120.570 -0.223 0.000 2.657 73 I HA -0.122 4.048 4.170 0.000 0.000 0.261 73 I C 0.951 176.933 176.117 -0.225 0.000 1.212 73 I CA 0.977 62.002 61.300 -0.459 0.000 1.453 73 I CB -0.003 37.429 38.000 -0.946 0.000 1.092 73 I HN 0.488 nan 8.210 nan 0.000 0.452 74 N N -0.704 117.927 118.700 -0.116 0.000 2.203 74 N HA 0.198 4.938 4.740 0.000 0.000 0.207 74 N C -0.705 174.799 175.510 -0.009 0.000 1.130 74 N CA 0.195 53.215 53.050 -0.050 0.000 0.861 74 N CB 1.333 39.800 38.487 -0.034 0.000 1.005 74 N HN 0.039 nan 8.380 nan 0.000 0.507 75 V N 1.691 121.606 119.914 0.001 0.000 2.686 75 V HA 0.253 4.373 4.120 0.000 0.000 0.306 75 V C -0.446 175.677 176.094 0.049 0.000 1.065 75 V CA -1.022 61.294 62.300 0.027 0.000 0.894 75 V CB 2.805 34.647 31.823 0.031 0.000 1.004 75 V HN -0.032 nan 8.190 nan 0.000 0.424 76 L N 4.263 125.520 121.223 0.058 0.000 2.456 76 L HA 0.288 4.628 4.340 0.000 0.000 0.277 76 L C 1.076 177.987 176.870 0.068 0.000 1.124 76 L CA 0.999 55.886 54.840 0.079 0.000 0.880 76 L CB 0.284 42.374 42.059 0.053 0.000 1.192 76 L HN 0.765 nan 8.230 nan 0.000 0.463 77 E N 3.359 123.609 120.200 0.083 0.000 2.276 77 E HA 0.227 4.577 4.350 0.000 0.000 0.193 77 E C 1.331 177.970 176.600 0.064 0.000 0.983 77 E CA 0.623 57.067 56.400 0.074 0.000 0.861 77 E CB 0.188 29.941 29.700 0.089 0.000 0.817 77 E HN 1.014 nan 8.360 nan 0.000 0.485 78 G N 0.923 109.768 108.800 0.076 0.000 2.218 78 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 78 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 78 G C 0.760 175.699 174.900 0.066 0.000 0.994 78 G CA 0.167 45.305 45.100 0.062 0.000 0.637 78 G HN 0.132 nan 8.290 nan 0.000 0.505 79 N N 0.875 119.619 118.700 0.073 0.000 2.254 79 N HA 0.166 4.906 4.740 0.000 0.000 0.190 79 N C 0.323 175.879 175.510 0.076 0.000 1.107 79 N CA 0.486 53.574 53.050 0.063 0.000 0.869 79 N CB 0.476 38.992 38.487 0.048 0.000 0.983 79 N HN 0.611 nan 8.380 nan 0.000 0.487 80 E N 0.988 121.256 120.200 0.113 0.000 2.373 80 E HA 0.210 4.560 4.350 0.000 0.000 0.263 80 E C -0.143 176.572 176.600 0.191 0.000 1.073 80 E CA 0.167 56.637 56.400 0.117 0.000 0.894 80 E CB 0.863 30.652 29.700 0.148 0.000 1.008 80 E HN 0.050 nan 8.360 nan 0.000 0.420 81 Q N 1.277 121.142 119.800 0.108 0.000 2.321 81 Q HA 0.424 4.764 4.340 0.000 0.000 0.270 81 Q C -1.267 174.809 176.000 0.127 0.000 1.032 81 Q CA -0.642 55.263 55.803 0.170 0.000 0.784 81 Q CB 1.381 30.162 28.738 0.073 0.000 1.264 81 Q HN 0.388 nan 8.270 nan 0.000 0.448 82 F N 1.644 121.583 119.950 -0.019 0.000 2.402 82 F HA 0.509 5.036 4.527 0.000 0.000 0.355 82 F C -0.252 175.531 175.800 -0.029 0.000 1.123 82 F CA -0.860 57.124 58.000 -0.026 0.000 1.021 82 F CB 1.435 40.419 39.000 -0.028 0.000 1.160 82 F HN 0.141 nan 8.300 nan 0.000 0.451 83 V N 3.115 123.083 119.914 0.090 0.000 2.686 83 V HA 0.385 4.505 4.120 0.000 0.000 0.306 83 V C -0.445 175.652 176.094 0.005 0.000 1.065 83 V CA -1.137 61.185 62.300 0.037 0.000 0.894 83 V CB 2.001 33.824 31.823 -0.000 0.000 1.004 83 V HN 0.547 nan 8.190 nan 0.000 0.424 84 N N 2.171 120.870 118.700 -0.002 0.000 2.503 84 N HA 0.601 5.341 4.740 0.000 0.000 0.267 84 N C 0.099 175.578 175.510 -0.052 0.000 1.214 84 N CA -0.022 53.016 53.050 -0.021 0.000 0.959 84 N CB 1.315 39.792 38.487 -0.017 0.000 1.142 84 N HN 0.975 nan 8.380 nan 0.000 0.455 85 A N 0.578 123.363 122.820 -0.057 0.000 2.366 85 A HA 0.547 4.867 4.320 0.000 0.000 0.272 85 A C 0.807 178.341 177.584 -0.083 0.000 1.135 85 A CA -0.083 51.905 52.037 -0.082 0.000 0.804 85 A CB 0.190 19.152 19.000 -0.063 0.000 1.064 85 A HN 0.758 nan 8.150 nan 0.000 0.499 86 A N 2.759 125.506 122.820 -0.122 0.000 1.973 86 A HA 0.300 4.620 4.320 0.000 0.000 0.210 86 A C 0.873 178.404 177.584 -0.088 0.000 1.200 86 A CA 0.832 52.806 52.037 -0.105 0.000 0.707 86 A CB 0.167 19.086 19.000 -0.134 0.000 0.862 86 A HN 0.699 nan 8.150 nan 0.000 0.461 87 K N 0.226 120.552 120.400 -0.122 0.000 2.501 87 K HA 0.563 4.883 4.320 0.000 0.000 0.252 87 K C -1.805 174.786 176.600 -0.014 0.000 0.934 87 K CA -0.561 55.692 56.287 -0.057 0.000 0.797 87 K CB 2.213 34.671 32.500 -0.070 0.000 1.270 87 K HN 0.051 nan 8.250 nan 0.000 0.431 88 I N 4.406 125.022 120.570 0.078 0.000 2.410 88 I HA 0.415 4.585 4.170 0.000 0.000 0.286 88 I C -0.458 175.774 176.117 0.191 0.000 1.009 88 I CA -0.581 60.807 61.300 0.146 0.000 1.111 88 I CB 1.172 39.295 38.000 0.205 0.000 1.262 88 I HN 0.563 nan 8.210 nan 0.000 0.443 89 I N 6.091 126.791 120.570 0.217 0.000 2.411 89 I HA 0.320 4.490 4.170 0.000 0.000 0.284 89 I C 0.204 176.492 176.117 0.284 0.000 1.012 89 I CA -0.649 60.792 61.300 0.235 0.000 1.119 89 I CB 1.443 39.592 38.000 0.248 0.000 1.261 89 I HN 0.388 nan 8.210 nan 0.000 0.448 90 K N 3.815 124.334 120.400 0.200 0.000 2.118 90 K HA 0.288 4.608 4.320 0.000 0.000 0.264 90 K C 0.113 176.818 176.600 0.175 0.000 1.000 90 K CA -0.802 55.568 56.287 0.139 0.000 0.929 90 K CB 0.878 33.376 32.500 -0.004 0.000 1.021 90 K HN 0.472 nan 8.250 nan 0.000 0.463 91 H N 4.428 123.429 119.070 -0.115 0.000 2.964 91 H HA -0.006 4.550 4.556 0.000 0.000 0.328 91 H C -1.603 173.640 175.328 -0.142 0.000 1.030 91 H CA -1.152 54.620 56.048 -0.460 0.000 1.445 91 H CB 1.056 30.387 29.762 -0.717 0.000 1.449 91 H HN 0.407 nan 8.280 nan 0.000 0.581 92 P HA -0.119 nan 4.420 nan 0.000 0.223 92 P C 0.011 177.362 177.300 0.085 0.000 1.144 92 P CA 1.245 64.317 63.100 -0.046 0.000 0.783 92 P CB 0.281 31.925 31.700 -0.093 0.000 0.771 93 N N -1.407 117.472 118.700 0.299 0.000 2.238 93 N HA 0.083 4.823 4.740 0.000 0.000 0.222 93 N C -0.089 175.519 175.510 0.163 0.000 1.133 93 N CA -0.617 52.566 53.050 0.221 0.000 0.854 93 N CB -0.141 38.478 38.487 0.220 0.000 1.041 93 N HN 0.030 nan 8.380 nan 0.000 0.510 94 F N 2.495 122.469 119.950 0.040 0.000 2.578 94 F HA 0.044 4.571 4.527 0.000 0.000 0.376 94 F C 0.282 176.064 175.800 -0.030 0.000 1.085 94 F CA -0.414 57.569 58.000 -0.028 0.000 1.260 94 F CB 0.451 39.441 39.000 -0.017 0.000 1.095 94 F HN -0.024 nan 8.300 nan 0.000 0.573 95 D N 6.370 126.306 120.400 -0.774 0.000 2.440 95 D HA 0.217 4.857 4.640 0.000 0.000 0.239 95 D C 0.780 176.440 176.300 -1.066 0.000 1.084 95 D CA -0.405 53.169 54.000 -0.710 0.000 0.843 95 D CB 1.039 41.628 40.800 -0.353 0.000 1.097 95 D HN 0.725 nan 8.370 nan 0.000 0.531 96 R N 2.508 122.457 120.500 -0.919 0.000 2.241 96 R HA -0.117 4.223 4.340 0.000 0.000 0.224 96 R C 1.850 177.944 176.300 -0.344 0.000 1.101 96 R CA 1.008 56.754 56.100 -0.590 0.000 0.995 96 R CB 0.397 30.543 30.300 -0.257 0.000 0.870 96 R HN 0.335 nan 8.270 nan 0.000 0.463 97 K N 0.100 120.307 120.400 -0.322 0.000 2.190 97 K HA -0.034 4.286 4.320 0.000 0.000 0.202 97 K C 1.830 178.259 176.600 -0.285 0.000 1.045 97 K CA 1.446 57.587 56.287 -0.243 0.000 0.976 97 K CB 0.315 32.707 32.500 -0.180 0.000 0.849 97 K HN 0.156 nan 8.250 nan 0.000 0.468 98 T N -1.317 113.060 114.554 -0.294 0.000 3.057 98 T HA 0.144 4.494 4.350 0.000 0.000 0.254 98 T C 1.034 175.518 174.700 -0.360 0.000 1.094 98 T CA 0.370 62.292 62.100 -0.295 0.000 1.088 98 T CB -0.151 68.603 68.868 -0.189 0.000 0.934 98 T HN 0.340 nan 8.240 nan 0.000 0.497 99 L N -0.187 120.835 121.223 -0.335 0.000 4.560 99 L HA -0.168 4.172 4.340 0.000 0.000 0.415 99 L C 0.163 177.046 176.870 0.021 0.000 1.123 99 L CA 0.197 54.937 54.840 -0.167 0.000 0.991 99 L CB -2.579 39.261 42.059 -0.365 0.000 2.127 99 L HN 0.381 nan 8.230 nan 0.000 0.765 100 N N 1.689 120.359 118.700 -0.051 0.000 2.513 100 N HA 0.201 4.941 4.740 0.000 0.000 0.268 100 N C 0.592 176.146 175.510 0.075 0.000 1.180 100 N CA 0.987 54.052 53.050 0.025 0.000 0.948 100 N CB 0.245 38.716 38.487 -0.026 0.000 1.083 100 N HN 0.286 nan 8.380 nan 0.000 0.455 101 N N 0.370 119.109 118.700 0.066 0.000 2.783 101 N HA -0.210 4.530 4.740 0.000 0.000 0.247 101 N C -1.580 173.914 175.510 -0.025 0.000 1.089 101 N CA 0.421 53.405 53.050 -0.110 0.000 0.690 101 N CB -0.984 37.310 38.487 -0.321 0.000 0.991 101 N HN 0.588 nan 8.380 nan 0.000 0.552 102 D N 1.321 121.767 120.400 0.078 0.000 2.551 102 D HA 0.371 5.011 4.640 0.000 0.000 0.223 102 D C -0.399 175.805 176.300 -0.161 0.000 1.144 102 D CA 0.222 54.252 54.000 0.049 0.000 1.025 102 D CB 0.017 40.970 40.800 0.255 0.000 1.085 102 D HN 0.472 nan 8.370 nan 0.000 0.506 103 I N 1.943 122.340 120.570 -0.288 0.000 2.827 103 I HA 0.447 4.617 4.170 0.000 0.000 0.298 103 I C -1.837 174.225 176.117 -0.092 0.000 1.235 103 I CA -0.913 60.255 61.300 -0.220 0.000 1.021 103 I CB 1.847 39.612 38.000 -0.391 0.000 1.259 103 I HN 0.156 nan 8.210 nan 0.000 0.427 104 M N 7.508 127.136 119.600 0.047 0.000 2.421 104 M HA 0.527 5.007 4.480 0.000 0.000 0.287 104 M C -2.305 174.122 176.300 0.212 0.000 1.183 104 M CA -0.600 54.793 55.300 0.155 0.000 0.916 104 M CB 2.242 34.869 32.600 0.044 0.000 1.701 104 M HN 0.511 nan 8.290 nan 0.000 0.470 105 L N 4.936 126.324 121.223 0.276 0.000 2.317 105 L HA 0.645 4.985 4.340 0.000 0.000 0.281 105 L C -1.061 175.981 176.870 0.287 0.000 1.024 105 L CA -0.743 54.264 54.840 0.278 0.000 0.810 105 L CB 2.028 44.222 42.059 0.226 0.000 1.240 105 L HN 0.679 nan 8.230 nan 0.000 0.427 106 I N 3.171 123.888 120.570 0.246 0.000 2.418 106 I HA 0.308 4.478 4.170 0.000 0.000 0.287 106 I C -0.314 175.697 176.117 -0.175 0.000 1.008 106 I CA -0.573 60.760 61.300 0.055 0.000 1.104 106 I CB 2.001 40.010 38.000 0.015 0.000 1.264 106 I HN 0.508 nan 8.210 nan 0.000 0.438 107 K N 7.295 127.365 120.400 -0.550 0.000 2.211 107 K HA 0.555 4.875 4.320 0.000 0.000 0.275 107 K C -0.826 175.443 176.600 -0.551 0.000 1.024 107 K CA -0.552 55.060 56.287 -1.126 0.000 0.887 107 K CB 1.000 32.596 32.500 -1.508 0.000 1.084 107 K HN 0.555 nan 8.250 nan 0.000 0.463 108 L N 2.859 123.805 121.223 -0.461 0.000 2.436 108 L HA 0.094 4.434 4.340 0.000 0.000 0.265 108 L C 1.535 178.278 176.870 -0.212 0.000 1.168 108 L CA -0.347 54.344 54.840 -0.247 0.000 0.815 108 L CB 1.358 43.317 42.059 -0.167 0.000 1.109 108 L HN 0.798 nan 8.230 nan 0.000 0.462 109 S N 0.132 115.753 115.700 -0.133 0.000 2.399 109 S HA -0.085 4.385 4.470 0.000 0.000 0.231 109 S C 0.540 175.090 174.600 -0.083 0.000 1.022 109 S CA 1.200 59.340 58.200 -0.098 0.000 0.983 109 S CB -0.096 63.067 63.200 -0.062 0.000 0.803 109 S HN 0.833 nan 8.310 nan 0.000 0.480 110 S N -0.245 115.410 115.700 -0.074 0.000 2.556 110 S HA 0.588 5.058 4.470 0.000 0.000 0.271 110 S C -3.483 171.089 174.600 -0.046 0.000 1.135 110 S CA -1.796 56.373 58.200 -0.051 0.000 0.858 110 S CB 1.493 64.677 63.200 -0.028 0.000 1.114 110 S HN -0.168 nan 8.310 nan 0.000 0.468 111 P HA 0.236 nan 4.420 nan 0.000 0.266 111 P C -0.023 177.276 177.300 -0.002 0.000 1.195 111 P CA -0.444 62.649 63.100 -0.013 0.000 0.768 111 P CB 0.348 32.051 31.700 0.004 0.000 0.838 112 V N 0.153 120.071 119.914 0.006 0.000 2.997 112 V HA 0.435 4.555 4.120 0.000 0.000 0.311 112 V C 0.027 176.134 176.094 0.022 0.000 1.066 112 V CA -0.812 61.497 62.300 0.015 0.000 1.039 112 V CB 0.942 32.775 31.823 0.018 0.000 1.081 112 V HN 0.275 nan 8.190 nan 0.000 0.467 113 K N 2.768 123.182 120.400 0.025 0.000 2.276 113 K HA 0.528 4.848 4.320 0.000 0.000 0.285 113 K C -0.880 175.737 176.600 0.028 0.000 1.062 113 K CA -0.256 56.047 56.287 0.025 0.000 0.918 113 K CB 1.117 33.632 32.500 0.024 0.000 1.055 113 K HN 0.572 nan 8.250 nan 0.000 0.477 114 L N 4.146 125.387 121.223 0.029 0.000 2.305 114 L HA 0.238 4.578 4.340 0.000 0.000 0.281 114 L C 0.193 177.080 176.870 0.028 0.000 1.085 114 L CA -0.280 54.579 54.840 0.032 0.000 0.813 114 L CB 0.464 42.544 42.059 0.035 0.000 1.157 114 L HN 0.847 nan 8.230 nan 0.000 0.436 115 N N 1.589 120.306 118.700 0.028 0.000 3.522 115 N HA 0.408 5.148 4.740 0.000 0.000 0.328 115 N C 0.185 175.707 175.510 0.021 0.000 1.623 115 N CA -0.235 52.828 53.050 0.022 0.000 0.812 115 N CB 0.649 39.148 38.487 0.020 0.000 2.008 115 N HN 0.284 nan 8.380 nan 0.000 0.601 116 A N -0.802 122.027 122.820 0.015 0.000 2.015 116 A HA 0.018 4.338 4.320 0.000 0.000 0.219 116 A C 1.741 179.327 177.584 0.004 0.000 1.163 116 A CA 1.237 53.279 52.037 0.010 0.000 0.646 116 A CB -0.579 18.423 19.000 0.004 0.000 0.806 116 A HN 0.489 nan 8.150 nan 0.000 0.448 117 R N -1.479 119.025 120.500 0.006 0.000 2.223 117 R HA 0.236 4.576 4.340 0.000 0.000 0.198 117 R C -0.371 175.933 176.300 0.007 0.000 0.984 117 R CA 0.445 56.546 56.100 0.001 0.000 1.018 117 R CB 0.182 30.488 30.300 0.010 0.000 0.945 117 R HN 0.235 nan 8.270 nan 0.000 0.479 118 V N 0.580 120.506 119.914 0.019 0.000 2.380 118 V HA 0.777 4.897 4.120 0.000 0.000 0.286 118 V C -0.667 175.454 176.094 0.044 0.000 1.015 118 V CA -0.822 61.496 62.300 0.030 0.000 0.834 118 V CB 1.234 33.076 31.823 0.031 0.000 1.009 118 V HN 0.207 nan 8.190 nan 0.000 0.428 119 A N 3.336 126.194 122.820 0.065 0.000 2.532 119 A HA 0.978 5.298 4.320 0.000 0.000 0.290 119 A C -0.027 177.641 177.584 0.141 0.000 1.143 119 A CA -0.350 51.742 52.037 0.091 0.000 0.728 119 A CB 2.007 21.061 19.000 0.090 0.000 1.317 119 A HN 0.785 nan 8.150 nan 0.000 0.414 120 T N -1.755 112.871 114.554 0.120 0.000 2.918 120 T HA 0.619 4.969 4.350 0.000 0.000 0.283 120 T C -0.274 174.484 174.700 0.097 0.000 1.001 120 T CA -0.524 61.644 62.100 0.114 0.000 1.041 120 T CB 1.328 70.238 68.868 0.070 0.000 1.028 120 T HN 1.598 nan 8.240 nan 0.000 0.511 121 V N 0.845 120.764 119.914 0.009 0.000 2.628 121 V HA 0.761 4.881 4.120 0.000 0.000 0.306 121 V C 0.148 176.178 176.094 -0.106 0.000 1.045 121 V CA -0.842 61.358 62.300 -0.166 0.000 0.905 121 V CB 1.179 32.670 31.823 -0.554 0.000 0.997 121 V HN 1.407 nan 8.190 nan 0.000 0.436 122 A N 6.297 129.055 122.820 -0.103 0.000 2.371 122 A HA 0.649 4.969 4.320 0.000 0.000 0.257 122 A C -0.195 177.349 177.584 -0.067 0.000 1.089 122 A CA -0.445 51.553 52.037 -0.064 0.000 0.794 122 A CB 0.213 19.184 19.000 -0.048 0.000 1.029 122 A HN 0.914 nan 8.150 nan 0.000 0.488 123 L N 3.053 124.251 121.223 -0.041 0.000 2.436 123 L HA 0.284 4.624 4.340 0.000 0.000 0.265 123 L C -1.621 175.235 176.870 -0.023 0.000 1.168 123 L CA -1.655 53.169 54.840 -0.026 0.000 0.815 123 L CB 0.641 42.692 42.059 -0.013 0.000 1.109 123 L HN 0.550 nan 8.230 nan 0.000 0.462 124 P HA 0.050 nan 4.420 nan 0.000 0.268 124 P C -0.659 176.636 177.300 -0.010 0.000 1.205 124 P CA -0.124 62.968 63.100 -0.013 0.000 0.771 124 P CB 0.939 32.637 31.700 -0.003 0.000 0.858 128 c N 2.581 121.172 118.600 -0.016 0.000 2.576 128 c HA 0.778 5.348 4.570 0.000 0.000 0.401 128 c C 1.396 175.473 174.090 -0.022 0.000 1.314 128 c CA 0.188 56.507 56.329 -0.017 0.000 1.855 128 c CB -0.795 41.704 42.510 -0.019 0.000 2.537 128 c HN 1.027 nan 8.230 nan 0.000 0.578 129 A N 7.138 129.943 122.820 -0.026 0.000 2.425 129 A HA 0.560 4.880 4.320 0.000 0.000 0.249 129 A C -1.284 176.280 177.584 -0.033 0.000 1.084 129 A CA -0.591 51.427 52.037 -0.032 0.000 0.781 129 A CB -0.137 18.838 19.000 -0.041 0.000 1.019 129 A HN 0.792 nan 8.150 nan 0.000 0.490 133 G N 0.458 109.222 108.800 -0.060 0.000 2.213 133 G HA2 -0.072 3.888 3.960 0.000 0.000 0.226 133 G HA3 -0.072 3.888 3.960 0.000 0.000 0.226 133 G C 0.461 175.328 174.900 -0.054 0.000 0.992 133 G CA 0.510 45.577 45.100 -0.054 0.000 0.632 133 G HN 1.693 nan 8.290 nan 0.000 0.511 134 T N 3.078 117.597 114.554 -0.058 0.000 2.853 134 T HA 0.425 4.775 4.350 0.000 0.000 0.298 134 T C 0.301 174.961 174.700 -0.067 0.000 0.978 134 T CA 0.162 62.230 62.100 -0.054 0.000 1.152 134 T CB 1.334 70.169 68.868 -0.054 0.000 0.914 134 T HN 0.235 nan 8.240 nan 0.000 0.539 135 Q N 1.752 121.523 119.800 -0.048 0.000 2.304 135 Q HA 0.326 4.667 4.340 0.000 0.000 0.260 135 Q C -0.377 175.595 176.000 -0.046 0.000 0.965 135 Q CA -0.023 55.754 55.803 -0.043 0.000 0.898 135 Q CB 0.832 29.563 28.738 -0.011 0.000 1.196 135 Q HN 0.777 nan 8.270 nan 0.000 0.402 136 c N 1.948 120.511 118.600 -0.061 0.000 3.108 136 c HA 0.676 5.246 4.570 0.000 0.000 0.321 136 c C -0.642 173.429 174.090 -0.031 0.000 1.357 136 c CA -0.910 55.382 56.329 -0.062 0.000 1.562 136 c CB 1.432 43.870 42.510 -0.120 0.000 2.003 136 c HN 0.759 nan 8.230 nan 0.000 0.460 137 L N 1.760 122.971 121.223 -0.020 0.000 2.356 137 L HA 0.757 5.097 4.340 0.000 0.000 0.277 137 L C -0.957 175.904 176.870 -0.014 0.000 0.996 137 L CA -0.101 54.744 54.840 0.009 0.000 0.822 137 L CB 0.624 42.716 42.059 0.055 0.000 1.256 137 L HN 0.599 nan 8.230 nan 0.000 0.413 138 I N 3.916 124.464 120.570 -0.036 0.000 2.493 138 I HA 0.698 4.868 4.170 0.000 0.000 0.298 138 I C -0.264 175.814 176.117 -0.065 0.000 0.998 138 I CA -0.372 60.910 61.300 -0.031 0.000 1.137 138 I CB 2.069 40.057 38.000 -0.019 0.000 1.310 138 I HN 0.748 nan 8.210 nan 0.000 0.445 139 S N 2.977 118.641 115.700 -0.060 0.000 2.588 139 S HA 1.005 5.475 4.470 0.000 0.000 0.275 139 S C -0.567 173.929 174.600 -0.173 0.000 1.130 139 S CA -0.708 57.390 58.200 -0.170 0.000 0.855 139 S CB 2.416 65.482 63.200 -0.223 0.000 1.116 139 S HN 1.168 nan 8.310 nan 0.000 0.472 140 G N -0.316 108.292 108.800 -0.321 0.000 2.316 140 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 140 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 140 G C -1.420 173.265 174.900 -0.358 0.000 1.399 140 G CA -0.800 44.143 45.100 -0.263 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.241 122.477 121.300 -0.107 0.000 3.067 141 W HA 0.394 5.054 4.660 -0.000 0.000 0.417 141 W C 1.057 177.532 176.519 -0.074 0.000 1.029 141 W CA -0.107 57.120 57.345 -0.196 0.000 1.992 141 W CB 0.906 30.061 29.460 -0.509 0.000 1.122 141 W HN 0.813 nan 8.180 nan 0.000 0.681 142 G N 1.178 110.087 108.800 0.181 0.000 2.653 142 G HA2 -0.058 3.903 3.960 0.000 0.000 0.265 142 G HA3 -0.058 3.903 3.960 0.000 0.000 0.265 142 G C 0.069 175.038 174.900 0.116 0.000 1.237 142 G CA -0.405 44.802 45.100 0.179 0.000 0.946 142 G HN -0.024 nan 8.290 nan 0.000 0.522 143 N N -0.987 117.779 118.700 0.111 0.000 2.353 143 N HA -0.023 4.717 4.740 0.000 0.000 0.248 143 N C 1.468 177.014 175.510 0.060 0.000 1.240 143 N CA 0.900 53.999 53.050 0.081 0.000 0.862 143 N CB 0.852 39.387 38.487 0.080 0.000 1.086 143 N HN 0.482 nan 8.380 nan 0.000 0.453 144 T N 0.199 114.780 114.554 0.045 0.000 3.054 144 T HA 0.299 4.649 4.350 0.000 0.000 0.255 144 T C 0.567 175.286 174.700 0.033 0.000 1.035 144 T CA -0.154 61.965 62.100 0.032 0.000 0.941 144 T CB -0.254 68.627 68.868 0.020 0.000 1.026 144 T HN 0.269 nan 8.240 nan 0.000 0.533 145 L N 0.798 122.044 121.223 0.038 0.000 2.362 145 L HA 0.557 4.897 4.340 0.000 0.000 0.271 145 L C 1.387 178.283 176.870 0.043 0.000 1.002 145 L CA -0.839 54.023 54.840 0.036 0.000 0.818 145 L CB 2.059 44.137 42.059 0.031 0.000 1.298 145 L HN 0.036 nan 8.230 nan 0.000 0.420 146 S N 0.318 116.042 115.700 0.040 0.000 2.414 146 S HA -0.016 4.454 4.470 0.000 0.000 0.227 146 S C 0.746 175.372 174.600 0.044 0.000 1.022 146 S CA 0.636 58.864 58.200 0.047 0.000 0.958 146 S CB 0.171 63.397 63.200 0.043 0.000 0.797 146 S HN 0.563 nan 8.310 nan 0.000 0.493 147 S N -0.053 115.668 115.700 0.036 0.000 2.707 147 S HA 0.637 5.107 4.470 0.000 0.000 0.312 147 S C -0.177 174.441 174.600 0.029 0.000 1.116 147 S CA 0.195 58.415 58.200 0.032 0.000 1.078 147 S CB 0.405 63.621 63.200 0.026 0.000 0.997 147 S HN 1.042 nan 8.310 nan 0.000 0.477 148 G N 2.231 111.049 108.800 0.030 0.000 2.422 148 G HA2 0.041 4.001 3.960 0.000 0.000 0.607 148 G HA3 0.041 4.001 3.960 0.000 0.000 0.607 148 G C -1.657 173.262 174.900 0.031 0.000 1.270 148 G CA -0.340 44.776 45.100 0.027 0.000 0.992 148 G HN 1.296 nan 8.290 nan 0.000 0.499 149 V N 0.855 120.785 119.914 0.028 0.000 2.623 149 V HA 0.729 4.849 4.120 0.000 0.000 0.304 149 V C -0.065 176.046 176.094 0.029 0.000 1.054 149 V CA -0.365 61.954 62.300 0.032 0.000 0.882 149 V CB 1.845 33.685 31.823 0.028 0.000 1.002 149 V HN 0.994 nan 8.190 nan 0.000 0.424 150 N N 3.028 121.748 118.700 0.034 0.000 2.594 150 N HA 0.317 5.057 4.740 0.000 0.000 0.280 150 N C -0.999 174.535 175.510 0.040 0.000 1.156 150 N CA -0.405 52.664 53.050 0.031 0.000 0.831 150 N CB 1.407 39.910 38.487 0.027 0.000 1.379 150 N HN 0.733 nan 8.380 nan 0.000 0.536 151 E N 3.533 123.759 120.200 0.042 0.000 2.130 151 E HA 0.260 4.610 4.350 0.000 0.000 0.284 151 E C -2.074 174.556 176.600 0.051 0.000 1.018 151 E CA -1.632 54.802 56.400 0.057 0.000 0.817 151 E CB 1.215 30.952 29.700 0.060 0.000 1.078 151 E HN 0.418 nan 8.360 nan 0.000 0.396 152 P HA 0.085 nan 4.420 nan 0.000 0.278 152 P C -0.418 176.939 177.300 0.094 0.000 1.238 152 P CA -0.259 62.877 63.100 0.061 0.000 0.794 152 P CB 1.347 33.072 31.700 0.041 0.000 0.955 153 D N 0.707 121.141 120.400 0.056 0.000 2.183 153 D HA 0.051 4.691 4.640 0.000 0.000 0.205 153 D C 0.800 177.161 176.300 0.102 0.000 0.962 153 D CA 0.996 55.020 54.000 0.040 0.000 0.849 153 D CB 0.162 40.965 40.800 0.005 0.000 0.978 153 D HN 0.327 nan 8.370 nan 0.000 0.488 154 L N 1.471 122.711 121.223 0.029 0.000 2.334 154 L HA 0.240 4.580 4.340 0.000 0.000 0.277 154 L C 0.052 176.806 176.870 -0.193 0.000 1.075 154 L CA -1.092 53.668 54.840 -0.133 0.000 0.804 154 L CB 1.341 43.256 42.059 -0.240 0.000 1.174 154 L HN -0.087 nan 8.230 nan 0.000 0.438 155 L N 3.254 124.220 121.223 -0.428 0.000 2.540 155 L HA 0.017 4.357 4.340 0.000 0.000 0.276 155 L C 0.007 176.571 176.870 -0.510 0.000 1.212 155 L CA 0.749 55.047 54.840 -0.903 0.000 0.893 155 L CB 0.072 41.616 42.059 -0.857 0.000 1.138 155 L HN 0.506 nan 8.230 nan 0.000 0.491 156 Q N 4.164 123.659 119.800 -0.509 0.000 2.235 156 Q HA 0.425 4.765 4.340 0.000 0.000 0.256 156 Q C -0.890 174.863 176.000 -0.412 0.000 0.951 156 Q CA -0.356 55.233 55.803 -0.357 0.000 0.890 156 Q CB 1.882 30.472 28.738 -0.245 0.000 1.279 156 Q HN 0.735 nan 8.270 nan 0.000 0.444 157 c N 1.723 119.988 118.600 -0.559 0.000 2.707 157 c HA 0.790 5.360 4.570 0.000 0.000 0.313 157 c C -0.877 172.772 174.090 -0.735 0.000 1.209 157 c CA -0.600 55.320 56.329 -0.681 0.000 1.635 157 c CB 1.577 43.564 42.510 -0.872 0.000 2.206 157 c HN 0.756 nan 8.230 nan 0.000 0.485 158 L N 2.910 123.924 121.223 -0.350 0.000 2.543 158 L HA 0.515 4.855 4.340 0.000 0.000 0.265 158 L C -1.477 175.431 176.870 0.063 0.000 0.945 158 L CA 0.148 54.938 54.840 -0.084 0.000 0.869 158 L CB 1.689 43.745 42.059 -0.006 0.000 1.294 158 L HN 0.617 nan 8.230 nan 0.000 0.405 159 D N 4.917 125.440 120.400 0.205 0.000 2.274 159 D HA 0.715 5.355 4.640 0.000 0.000 0.239 159 D C -0.601 175.821 176.300 0.204 0.000 1.104 159 D CA 0.136 54.243 54.000 0.179 0.000 0.840 159 D CB 2.006 42.930 40.800 0.208 0.000 1.100 159 D HN 0.761 nan 8.370 nan 0.000 0.477 160 A N 3.677 126.532 122.820 0.059 0.000 2.594 160 A HA 0.674 4.994 4.320 0.000 0.000 0.295 160 A C -2.912 174.547 177.584 -0.209 0.000 1.071 160 A CA -1.257 50.718 52.037 -0.102 0.000 0.685 160 A CB 2.547 21.452 19.000 -0.157 0.000 1.285 160 A HN 0.257 nan 8.150 nan 0.000 0.405 161 P HA 0.515 nan 4.420 nan 0.000 0.287 161 P C -0.950 176.202 177.300 -0.246 0.000 1.270 161 P CA -0.467 62.492 63.100 -0.235 0.000 0.844 161 P CB 1.028 32.606 31.700 -0.203 0.000 1.068 162 L N 2.152 123.269 121.223 -0.177 0.000 2.410 162 L HA 0.193 4.533 4.340 0.000 0.000 0.273 162 L C 0.663 177.456 176.870 -0.129 0.000 1.152 162 L CA 0.258 55.005 54.840 -0.155 0.000 0.855 162 L CB -0.671 41.320 42.059 -0.114 0.000 1.129 162 L HN 0.269 nan 8.230 nan 0.000 0.463 163 L N 5.144 126.298 121.223 -0.115 0.000 2.379 163 L HA 0.454 4.794 4.340 0.000 0.000 0.269 163 L C -1.925 174.913 176.870 -0.052 0.000 1.084 163 L CA -1.985 52.803 54.840 -0.086 0.000 0.802 163 L CB 0.823 42.836 42.059 -0.077 0.000 1.175 163 L HN 0.452 nan 8.230 nan 0.000 0.448 164 P HA 0.006 nan 4.420 nan 0.000 0.268 164 P C -0.087 177.205 177.300 -0.014 0.000 1.205 164 P CA -0.149 62.937 63.100 -0.023 0.000 0.771 164 P CB 0.668 32.359 31.700 -0.016 0.000 0.858 165 Q N 3.567 123.362 119.800 -0.009 0.000 2.181 165 Q HA -0.207 4.133 4.340 0.000 0.000 0.205 165 Q C 1.961 177.968 176.000 0.011 0.000 0.980 165 Q CA 2.304 58.107 55.803 0.000 0.000 0.862 165 Q CB -0.998 27.740 28.738 0.001 0.000 0.905 165 Q HN 0.558 nan 8.270 nan 0.000 0.429 166 A N 0.410 123.235 122.820 0.009 0.000 1.908 166 A HA -0.212 4.108 4.320 0.000 0.000 0.218 166 A C 1.759 179.355 177.584 0.020 0.000 1.181 166 A CA 1.863 53.909 52.037 0.015 0.000 0.627 166 A CB -0.628 18.378 19.000 0.009 0.000 0.818 166 A HN 0.432 nan 8.150 nan 0.000 0.445 167 D N -0.943 119.466 120.400 0.014 0.000 2.183 167 D HA -0.099 4.541 4.640 0.000 0.000 0.203 167 D C 1.947 178.268 176.300 0.035 0.000 0.969 167 D CA 1.124 55.135 54.000 0.017 0.000 0.842 167 D CB -0.495 40.308 40.800 0.006 0.000 0.957 167 D HN 0.456 nan 8.370 nan 0.000 0.484 168 c N 1.351 119.975 118.600 0.040 0.000 2.453 168 c HA -0.104 4.466 4.570 0.000 0.000 0.277 168 c C 2.524 176.691 174.090 0.129 0.000 1.262 168 c CA 0.825 57.200 56.329 0.076 0.000 1.718 168 c CB -0.750 41.775 42.510 0.024 0.000 2.031 168 c HN 0.321 nan 8.230 nan 0.000 0.480 169 E N 0.545 120.797 120.200 0.087 0.000 2.110 169 E HA -0.133 4.217 4.350 0.000 0.000 0.193 169 E C 2.317 178.974 176.600 0.096 0.000 0.988 169 E CA 1.245 57.706 56.400 0.101 0.000 0.804 169 E CB -0.278 29.462 29.700 0.067 0.000 0.745 169 E HN 0.741 nan 8.360 nan 0.000 0.458 170 A N 1.022 123.879 122.820 0.062 0.000 1.930 170 A HA -0.127 4.193 4.320 0.000 0.000 0.217 170 A C 2.317 179.911 177.584 0.016 0.000 1.175 170 A CA 1.345 53.404 52.037 0.038 0.000 0.627 170 A CB -0.234 18.779 19.000 0.022 0.000 0.815 170 A HN 0.083 nan 8.150 nan 0.000 0.443 171 S N -1.881 113.821 115.700 0.004 0.000 2.406 171 S HA 0.012 4.482 4.470 0.000 0.000 0.228 171 S C -0.067 174.349 174.600 -0.307 0.000 1.020 171 S CA 0.697 58.808 58.200 -0.147 0.000 0.965 171 S CB -0.248 62.854 63.200 -0.164 0.000 0.798 171 S HN 0.610 nan 8.310 nan 0.000 0.488 172 Y N 0.905 121.220 120.300 0.024 0.000 2.658 172 Y HA 0.379 4.929 4.550 0.000 0.000 0.362 172 Y C -2.856 173.112 175.900 0.114 0.000 1.017 172 Y CA -2.967 55.182 58.100 0.082 0.000 1.134 172 Y CB 0.077 38.553 38.460 0.026 0.000 1.144 172 Y HN 0.015 nan 8.280 nan 0.000 0.655 173 P HA -0.028 nan 4.420 nan 0.000 0.255 173 P C 1.009 178.402 177.300 0.154 0.000 1.161 173 P CA 1.705 64.890 63.100 0.142 0.000 0.768 173 P CB 0.378 32.139 31.700 0.101 0.000 0.746 174 G N 3.177 112.052 108.800 0.125 0.000 2.168 174 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 174 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 174 G C 0.921 175.894 174.900 0.121 0.000 0.997 174 G CA 0.110 45.272 45.100 0.103 0.000 0.708 174 G HN 0.502 nan 8.290 nan 0.000 0.520 175 K N -0.690 119.821 120.400 0.185 0.000 2.373 175 K HA 0.320 4.640 4.320 0.000 0.000 0.200 175 K C 0.827 177.559 176.600 0.219 0.000 1.054 175 K CA -0.013 56.396 56.287 0.203 0.000 1.065 175 K CB 0.955 33.665 32.500 0.349 0.000 0.886 175 K HN 0.401 nan 8.250 nan 0.000 0.546 176 I N 2.908 123.586 120.570 0.179 0.000 2.331 176 I HA 0.124 4.294 4.170 0.000 0.000 0.292 176 I C 0.917 177.088 176.117 0.090 0.000 0.998 176 I CA -0.269 61.114 61.300 0.137 0.000 1.267 176 I CB 1.019 39.071 38.000 0.087 0.000 1.386 176 I HN -0.011 nan 8.210 nan 0.000 0.476 177 T N 0.695 115.300 114.554 0.085 0.000 2.937 177 T HA 0.337 4.687 4.350 0.000 0.000 0.283 177 T C 0.695 175.419 174.700 0.039 0.000 1.012 177 T CA -0.679 61.452 62.100 0.052 0.000 0.997 177 T CB 1.743 70.638 68.868 0.045 0.000 1.136 177 T HN 0.477 nan 8.240 nan 0.000 0.551 178 D N 0.539 120.950 120.400 0.018 0.000 2.350 178 D HA -0.051 4.589 4.640 0.000 0.000 0.216 178 D C 0.821 177.122 176.300 0.001 0.000 0.968 178 D CA 0.619 54.620 54.000 0.002 0.000 0.894 178 D CB -0.058 40.731 40.800 -0.018 0.000 0.909 178 D HN 0.462 nan 8.370 nan 0.000 0.520 179 N N 0.055 118.772 118.700 0.028 0.000 2.268 179 N HA 0.117 4.857 4.740 0.000 0.000 0.204 179 N C 0.206 175.792 175.510 0.127 0.000 1.124 179 N CA 0.164 53.257 53.050 0.071 0.000 0.838 179 N CB 0.736 39.296 38.487 0.123 0.000 0.994 179 N HN 0.255 nan 8.380 nan 0.000 0.489 180 M N -0.062 119.589 119.600 0.086 0.000 2.644 180 M HA 0.460 4.940 4.480 0.000 0.000 0.304 180 M C -0.958 175.361 176.300 0.031 0.000 1.215 180 M CA -0.880 54.465 55.300 0.076 0.000 0.871 180 M CB 3.476 36.123 32.600 0.079 0.000 1.740 180 M HN -0.318 nan 8.290 nan 0.000 0.464 181 V N 0.855 120.781 119.914 0.021 0.000 2.932 181 V HA 0.501 4.621 4.120 0.000 0.000 0.307 181 V C -1.492 174.607 176.094 0.008 0.000 1.147 181 V CA -0.536 61.766 62.300 0.003 0.000 0.951 181 V CB 2.043 33.869 31.823 0.005 0.000 1.031 181 V HN 1.050 nan 8.190 nan 0.000 0.426 182 c N 5.154 123.737 118.600 -0.027 0.000 2.401 182 c HA 0.742 5.312 4.570 0.000 0.000 0.365 182 c C 0.104 174.179 174.090 -0.025 0.000 1.250 182 c CA -0.410 55.913 56.329 -0.011 0.000 2.131 182 c CB 0.856 43.349 42.510 -0.029 0.000 2.445 182 c HN 0.686 nan 8.230 nan 0.000 0.550 183 V N 4.378 124.298 119.914 0.009 0.000 2.443 183 V HA 0.306 4.426 4.120 0.000 0.000 0.272 183 V C -0.811 175.209 176.094 -0.123 0.000 1.002 183 V CA -0.242 61.941 62.300 -0.194 0.000 0.840 183 V CB 0.045 31.519 31.823 -0.582 0.000 1.042 183 V HN 0.680 nan 8.190 nan 0.000 0.446 184 F N 3.433 123.399 119.950 0.027 0.000 2.404 184 F HA 0.458 4.985 4.527 0.000 0.000 0.345 184 F C 1.313 177.124 175.800 0.019 0.000 1.110 184 F CA -0.767 57.244 58.000 0.019 0.000 1.130 184 F CB 1.112 40.123 39.000 0.019 0.000 1.129 184 F HN 0.256 nan 8.300 nan 0.000 0.500 185 L N 1.520 122.833 121.223 0.150 0.000 2.275 185 L HA -0.139 4.201 4.340 0.000 0.000 0.215 185 L C 1.374 178.300 176.870 0.094 0.000 1.119 185 L CA 1.117 56.011 54.840 0.090 0.000 0.790 185 L CB -0.415 41.676 42.059 0.053 0.000 0.919 185 L HN 0.637 nan 8.230 nan 0.000 0.443 186 E N 0.137 120.414 120.200 0.128 0.000 2.481 186 E HA 0.199 4.549 4.350 0.000 0.000 0.195 186 E C 0.855 177.498 176.600 0.071 0.000 1.047 186 E CA 0.476 56.924 56.400 0.081 0.000 0.867 186 E CB 0.009 29.747 29.700 0.063 0.000 0.858 186 E HN 0.313 nan 8.360 nan 0.000 0.513 187 G N 1.999 110.868 108.800 0.115 0.000 3.285 187 G HA2 -0.271 3.689 3.960 0.000 0.000 0.685 187 G HA3 -0.271 3.689 3.960 0.000 0.000 0.685 187 G C -0.799 174.128 174.900 0.046 0.000 0.938 187 G CA -0.377 44.780 45.100 0.095 0.000 0.778 187 G HN 0.155 nan 8.290 nan 0.000 0.515 188 K N 0.601 121.009 120.400 0.014 0.000 7.008 188 K HA -0.048 4.272 4.320 0.000 0.000 0.643 188 K C -0.177 176.547 176.600 0.207 0.000 2.544 188 K CA 1.753 58.084 56.287 0.073 0.000 1.902 188 K CB -0.012 32.475 32.500 -0.021 0.000 1.909 188 K HN 1.092 nan 8.250 nan 0.000 0.285 189 D N -0.394 120.102 120.400 0.159 0.000 2.755 189 D HA 0.205 4.845 4.640 0.000 0.000 0.277 189 D C -1.189 175.190 176.300 0.133 0.000 1.261 189 D CA 0.068 54.169 54.000 0.169 0.000 0.759 189 D CB 1.165 42.050 40.800 0.143 0.000 1.279 189 D HN 0.357 nan 8.370 nan 0.000 0.420 190 S N -0.364 115.425 115.700 0.148 0.000 2.652 190 S HA 0.767 5.237 4.470 0.000 0.000 0.270 190 S C 0.085 174.736 174.600 0.084 0.000 1.243 190 S CA -0.483 57.788 58.200 0.118 0.000 0.999 190 S CB 1.526 64.816 63.200 0.151 0.000 0.973 190 S HN 0.678 nan 8.310 nan 0.000 0.544 191 c N 0.128 118.780 118.600 0.087 0.000 3.335 191 c HA 0.538 5.108 4.570 0.000 0.000 0.356 191 c C -1.227 172.934 174.090 0.117 0.000 1.570 191 c CA -0.530 55.855 56.329 0.094 0.000 1.271 191 c CB 1.056 43.619 42.510 0.088 0.000 1.873 191 c HN 1.000 nan 8.230 nan 0.000 0.439 192 Q N 0.724 120.599 119.800 0.125 0.000 2.269 192 Q HA 0.411 4.751 4.340 0.000 0.000 0.300 192 Q C 0.918 177.023 176.000 0.175 0.000 1.070 192 Q CA 2.055 57.948 55.803 0.150 0.000 0.957 192 Q CB 0.095 28.915 28.738 0.136 0.000 1.131 192 Q HN 1.429 nan 8.270 nan 0.000 0.377 193 G N 2.608 111.532 108.800 0.206 0.000 2.218 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 193 G C 0.442 175.526 174.900 0.306 0.000 0.994 193 G CA 0.089 45.355 45.100 0.275 0.000 0.637 193 G HN 0.610 nan 8.290 nan 0.000 0.505 194 D N 1.000 121.526 120.400 0.209 0.000 2.366 194 D HA 0.399 5.039 4.640 0.000 0.000 0.205 194 D C 1.760 178.142 176.300 0.136 0.000 1.022 194 D CA 0.815 54.920 54.000 0.174 0.000 0.868 194 D CB 0.156 41.033 40.800 0.128 0.000 0.953 194 D HN 0.813 nan 8.370 nan 0.000 0.514 195 A N 0.180 123.079 122.820 0.131 0.000 2.561 195 A HA 0.354 4.674 4.320 0.000 0.000 0.234 195 A C 1.618 179.200 177.584 -0.004 0.000 1.055 195 A CA 1.102 53.197 52.037 0.096 0.000 0.756 195 A CB -0.073 19.034 19.000 0.179 0.000 0.986 195 A HN 0.385 nan 8.150 nan 0.000 0.505 196 G N 1.307 110.100 108.800 -0.011 0.000 2.225 196 G HA2 -0.016 3.944 3.960 0.000 0.000 0.254 196 G HA3 -0.016 3.944 3.960 0.000 0.000 0.254 196 G C 1.046 175.969 174.900 0.038 0.000 0.988 196 G CA 0.583 45.664 45.100 -0.030 0.000 0.625 196 G HN 2.063 nan 8.290 nan 0.000 0.527 197 G N 0.876 109.724 108.800 0.080 0.000 2.634 197 G HA2 0.562 4.522 3.960 0.000 0.000 0.255 197 G HA3 0.562 4.522 3.960 0.000 0.000 0.255 197 G C -1.805 173.169 174.900 0.124 0.000 1.205 197 G CA -0.124 45.041 45.100 0.108 0.000 0.884 197 G HN 0.378 nan 8.290 nan 0.000 0.549 198 P HA 0.336 nan 4.420 nan 0.000 0.286 198 P C -0.865 176.478 177.300 0.072 0.000 1.261 198 P CA -0.435 62.732 63.100 0.112 0.000 0.821 198 P CB 1.964 33.776 31.700 0.186 0.000 1.013 199 V N 3.613 123.528 119.914 0.003 0.000 2.380 199 V HA 0.198 4.318 4.120 0.000 0.000 0.286 199 V C 0.169 176.212 176.094 -0.084 0.000 1.015 199 V CA -0.640 61.608 62.300 -0.087 0.000 0.834 199 V CB 1.760 33.451 31.823 -0.221 0.000 1.009 199 V HN 0.276 nan 8.190 nan 0.000 0.428 200 V N 4.045 123.921 119.914 -0.064 0.000 2.398 200 V HA 0.481 4.601 4.120 0.000 0.000 0.286 200 V C -0.182 175.875 176.094 -0.062 0.000 1.026 200 V CA -0.343 61.903 62.300 -0.089 0.000 0.868 200 V CB 1.680 33.436 31.823 -0.111 0.000 0.982 200 V HN 0.964 nan 8.190 nan 0.000 0.443 201 c N 4.642 123.200 118.600 -0.070 0.000 2.364 201 c HA 0.498 5.068 4.570 0.000 0.000 0.324 201 c C 0.588 174.652 174.090 -0.044 0.000 1.234 201 c CA -1.160 55.137 56.329 -0.053 0.000 1.417 201 c CB 0.467 42.938 42.510 -0.064 0.000 2.101 201 c HN 0.968 nan 8.230 nan 0.000 0.466 202 N N 1.711 120.395 118.700 -0.027 0.000 2.721 202 N HA -0.199 4.541 4.740 0.000 0.000 0.249 202 N C 1.053 176.547 175.510 -0.026 0.000 1.072 202 N CA 1.769 54.806 53.050 -0.021 0.000 0.710 202 N CB -1.200 37.274 38.487 -0.022 0.000 0.993 202 N HN 1.693 nan 8.380 nan 0.000 0.547 203 G N -1.242 107.539 108.800 -0.031 0.000 2.162 203 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 203 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 203 G C -0.011 174.836 174.900 -0.087 0.000 0.976 203 G CA 0.998 46.071 45.100 -0.046 0.000 0.655 203 G HN 0.612 nan 8.290 nan 0.000 0.533 210 Q N 2.215 121.984 119.800 -0.052 0.000 2.396 210 Q HA 0.508 4.848 4.340 0.000 0.000 0.209 210 Q C 0.593 176.590 176.000 -0.004 0.000 0.906 210 Q CA 0.811 56.597 55.803 -0.028 0.000 0.927 210 Q CB 1.789 30.496 28.738 -0.052 0.000 1.069 210 Q HN 0.759 nan 8.270 nan 0.000 0.523 211 G N 0.136 108.931 108.800 -0.010 0.000 2.690 211 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 211 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 211 G C -1.411 173.553 174.900 0.106 0.000 1.403 211 G CA -0.568 44.561 45.100 0.047 0.000 0.864 211 G HN 0.018 nan 8.290 nan 0.000 0.480 212 I N 0.826 121.513 120.570 0.194 0.000 2.466 212 I HA 0.252 4.422 4.170 0.000 0.000 0.289 212 I C 0.036 176.315 176.117 0.271 0.000 1.026 212 I CA -1.063 60.348 61.300 0.185 0.000 1.078 212 I CB 2.333 40.393 38.000 0.099 0.000 1.249 212 I HN 0.159 nan 8.210 nan 0.000 0.429 213 V N 5.209 125.283 119.914 0.266 0.000 2.557 213 V HA -0.032 4.088 4.120 0.000 0.000 0.301 213 V C 0.780 176.882 176.094 0.013 0.000 1.026 213 V CA 0.829 63.178 62.300 0.082 0.000 1.137 213 V CB 0.785 32.682 31.823 0.123 0.000 0.917 213 V HN 0.978 nan 8.190 nan 0.000 0.484 214 S N 4.792 120.409 115.700 -0.139 0.000 3.393 214 S HA 0.388 4.858 4.470 0.000 0.000 0.209 214 S C -0.117 174.599 174.600 0.194 0.000 0.897 214 S CA 0.013 58.304 58.200 0.152 0.000 0.825 214 S CB 0.570 63.892 63.200 0.203 0.000 0.898 214 S HN 0.877 nan 8.310 nan 0.000 0.615 215 W N 0.305 121.471 121.300 -0.223 0.000 2.961 215 W HA 0.678 5.338 4.660 0.000 0.000 0.368 215 W C -0.450 175.919 176.519 -0.249 0.000 1.213 215 W CA -0.468 56.755 57.345 -0.202 0.000 1.173 215 W CB 0.366 29.715 29.460 -0.185 0.000 1.487 215 W HN 0.717 nan 8.180 nan 0.000 0.585 216 G N -0.231 108.643 108.800 0.122 0.000 2.338 216 G HA2 0.440 4.400 3.960 0.000 0.000 0.295 216 G HA3 0.440 4.400 3.960 0.000 0.000 0.295 216 G C -2.464 172.654 174.900 0.363 0.000 1.461 216 G CA -0.927 44.143 45.100 -0.050 0.000 0.817 216 G HN 0.438 nan 8.290 nan 0.000 0.556 220 c N 0.784 119.451 118.600 0.112 0.000 3.206 220 c HA 0.777 5.347 4.570 0.000 0.000 0.206 220 c C -0.398 173.745 174.090 0.087 0.000 1.836 220 c CA -0.355 56.032 56.329 0.097 0.000 1.382 220 c CB -2.174 40.388 42.510 0.087 0.000 2.405 220 c HN 0.598 nan 8.230 nan 0.000 0.516 221 L N -0.048 121.222 121.223 0.078 0.000 3.285 221 L HA 0.216 4.556 4.340 0.000 0.000 0.232 221 L C -2.942 173.961 176.870 0.054 0.000 0.996 221 L CA -0.970 53.908 54.840 0.063 0.000 1.046 221 L CB 1.415 43.517 42.059 0.071 0.000 1.549 221 L HN -0.073 nan 8.230 nan 0.000 0.427 222 P HA 0.168 nan 4.420 nan 0.000 0.268 222 P C -0.060 177.248 177.300 0.013 0.000 1.205 222 P CA 0.495 63.615 63.100 0.033 0.000 0.771 222 P CB 0.527 32.243 31.700 0.025 0.000 0.858 223 D N 1.347 121.750 120.400 0.005 0.000 3.079 223 D HA -0.195 4.445 4.640 0.000 0.000 0.214 223 D C -0.793 175.437 176.300 -0.117 0.000 1.145 223 D CA 1.239 55.216 54.000 -0.038 0.000 0.958 223 D CB -2.042 38.734 40.800 -0.039 0.000 1.117 223 D HN 0.496 nan 8.370 nan 0.000 0.416 224 N N 0.173 118.829 118.700 -0.074 0.000 2.726 224 N HA 0.261 5.001 4.740 0.000 0.000 0.253 224 N C -2.764 172.782 175.510 0.060 0.000 1.530 224 N CA -0.943 52.024 53.050 -0.138 0.000 0.772 224 N CB 1.644 40.078 38.487 -0.088 0.000 1.220 224 N HN 0.074 nan 8.380 nan 0.000 0.508 225 P HA 0.158 nan 4.420 nan 0.000 0.274 225 P C 0.501 177.844 177.300 0.072 0.000 1.246 225 P CA -0.106 63.059 63.100 0.108 0.000 0.795 225 P CB 0.750 32.497 31.700 0.078 0.000 1.006 226 G N 0.268 109.092 108.800 0.040 0.000 2.491 226 G HA2 0.347 4.307 3.960 0.000 0.000 0.238 226 G HA3 0.347 4.307 3.960 0.000 0.000 0.238 226 G C -0.434 174.256 174.900 -0.350 0.000 1.277 226 G CA -0.331 44.661 45.100 -0.179 0.000 0.851 226 G HN 0.353 nan 8.290 nan 0.000 0.573 227 V N 1.919 121.310 119.914 -0.872 0.000 2.483 227 V HA 0.495 4.615 4.120 0.000 0.000 0.295 227 V C -0.869 174.734 176.094 -0.818 0.000 1.035 227 V CA -0.588 61.165 62.300 -0.910 0.000 0.896 227 V CB 1.059 31.785 31.823 -1.829 0.000 0.986 227 V HN 0.621 nan 8.190 nan 0.000 0.447 228 Y N 0.532 120.672 120.300 -0.267 0.000 2.536 228 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 228 Y C 0.705 176.592 175.900 -0.021 0.000 1.000 228 Y CA -0.971 57.068 58.100 -0.102 0.000 1.051 228 Y CB 1.779 40.194 38.460 -0.074 0.000 1.259 228 Y HN 0.520 nan 8.280 nan 0.000 0.468 229 T N 2.355 117.015 114.554 0.177 0.000 2.834 229 T HA 0.077 4.427 4.350 0.000 0.000 0.298 229 T C 0.039 174.849 174.700 0.182 0.000 0.966 229 T CA -0.497 61.701 62.100 0.163 0.000 1.141 229 T CB 0.106 69.029 68.868 0.093 0.000 0.905 229 T HN 0.368 nan 8.240 nan 0.000 0.535 230 K N 4.053 124.576 120.400 0.206 0.000 2.171 230 K HA 0.183 4.503 4.320 0.000 0.000 0.274 230 K C 1.075 177.824 176.600 0.248 0.000 1.110 230 K CA -0.329 56.056 56.287 0.164 0.000 0.952 230 K CB -0.098 32.461 32.500 0.099 0.000 1.309 230 K HN 0.393 nan 8.250 nan 0.000 0.414 231 V N 3.288 123.328 119.914 0.210 0.000 2.469 231 V HA -0.358 3.762 4.120 0.000 0.000 0.251 231 V C 2.332 178.554 176.094 0.213 0.000 1.064 231 V CA 1.897 64.350 62.300 0.256 0.000 1.066 231 V CB -1.120 30.786 31.823 0.138 0.000 0.667 231 V HN 0.993 nan 8.190 nan 0.000 0.461 232 c N 0.340 119.001 118.600 0.101 0.000 2.419 232 c HA -0.066 4.504 4.570 0.000 0.000 0.283 232 c C 2.126 176.214 174.090 -0.004 0.000 1.373 232 c CA 0.582 56.937 56.329 0.043 0.000 1.781 232 c CB -1.649 40.867 42.510 0.009 0.000 1.886 232 c HN 0.582 nan 8.230 nan 0.000 0.520 233 N N -0.166 118.484 118.700 -0.084 0.000 2.461 233 N HA 0.085 4.825 4.740 0.000 0.000 0.188 233 N C 0.373 175.601 175.510 -0.470 0.000 1.134 233 N CA 0.767 53.623 53.050 -0.324 0.000 0.878 233 N CB -0.265 37.903 38.487 -0.531 0.000 0.972 233 N HN 0.774 nan 8.380 nan 0.000 0.456 234 Y N -1.386 118.979 120.300 0.107 0.000 2.588 234 Y HA 0.260 4.810 4.550 0.000 0.000 0.247 234 Y C 1.751 177.782 175.900 0.219 0.000 1.157 234 Y CA -0.290 57.939 58.100 0.214 0.000 1.215 234 Y CB 0.199 38.819 38.460 0.266 0.000 1.245 234 Y HN -0.220 nan 8.280 nan 0.000 0.534 235 V N 0.285 120.327 119.914 0.214 0.000 2.282 235 V HA -0.314 3.806 4.120 0.000 0.000 0.249 235 V C 1.773 177.926 176.094 0.098 0.000 1.057 235 V CA 2.364 64.740 62.300 0.128 0.000 1.032 235 V CB -0.220 31.639 31.823 0.060 0.000 0.645 235 V HN 0.406 nan 8.190 nan 0.000 0.447 236 D N -1.453 119.012 120.400 0.108 0.000 2.117 236 D HA -0.208 4.432 4.640 0.000 0.000 0.198 236 D C 1.780 178.143 176.300 0.106 0.000 0.982 236 D CA 1.470 55.517 54.000 0.078 0.000 0.828 236 D CB -0.249 40.596 40.800 0.074 0.000 0.967 236 D HN 0.681 nan 8.370 nan 0.000 0.464 237 W N 1.911 123.243 121.300 0.054 0.000 2.363 237 W HA -0.091 4.569 4.660 0.000 0.000 0.296 237 W C 2.046 178.566 176.519 0.002 0.000 1.212 237 W CA 0.956 58.334 57.345 0.055 0.000 1.260 237 W CB -0.431 29.133 29.460 0.175 0.000 1.131 237 W HN -0.144 nan 8.180 nan 0.000 0.530 238 I N 0.471 120.981 120.570 -0.101 0.000 2.142 238 I HA -0.371 3.800 4.170 0.000 0.000 0.240 238 I C 2.601 178.448 176.117 -0.449 0.000 1.078 238 I CA 1.815 62.882 61.300 -0.388 0.000 1.343 238 I CB -0.798 37.144 38.000 -0.096 0.000 1.046 238 I HN 0.062 nan 8.210 nan 0.000 0.405 239 Q N 0.392 120.036 119.800 -0.259 0.000 2.084 239 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 239 Q C 1.808 177.640 176.000 -0.279 0.000 0.978 239 Q CA 1.589 57.243 55.803 -0.248 0.000 0.844 239 Q CB -0.131 28.526 28.738 -0.136 0.000 0.898 239 Q HN 0.494 nan 8.270 nan 0.000 0.426 240 D N -0.297 119.954 120.400 -0.249 0.000 2.144 240 D HA -0.095 4.545 4.640 0.000 0.000 0.200 240 D C 1.819 177.930 176.300 -0.315 0.000 0.978 240 D CA 1.291 55.160 54.000 -0.218 0.000 0.833 240 D CB -0.213 40.509 40.800 -0.131 0.000 0.961 240 D HN 0.179 nan 8.370 nan 0.000 0.470 241 T N 1.079 115.318 114.554 -0.526 0.000 2.777 241 T HA -0.029 4.321 4.350 0.000 0.000 0.266 241 T C 2.241 176.595 174.700 -0.577 0.000 1.040 241 T CA 0.461 62.209 62.100 -0.586 0.000 1.141 241 T CB -0.093 68.194 68.868 -0.969 0.000 0.868 241 T HN 0.143 nan 8.240 nan 0.000 0.444 242 I N 1.339 121.439 120.570 -0.784 0.000 2.226 242 I HA -0.147 4.023 4.170 0.000 0.000 0.245 242 I C 2.834 178.705 176.117 -0.409 0.000 1.100 242 I CA 1.053 61.763 61.300 -0.983 0.000 1.374 242 I CB -0.397 36.954 38.000 -1.083 0.000 1.057 242 I HN 0.183 nan 8.210 nan 0.000 0.413 243 A N 0.382 123.027 122.820 -0.291 0.000 2.121 243 A HA 0.040 4.360 4.320 0.000 0.000 0.218 243 A C 2.293 179.827 177.584 -0.083 0.000 1.154 243 A CA 1.534 53.485 52.037 -0.144 0.000 0.679 243 A CB -0.457 18.467 19.000 -0.125 0.000 0.795 243 A HN 0.438 nan 8.150 nan 0.000 0.458 244 A N -1.085 121.674 122.820 -0.101 0.000 2.220 244 A HA 0.247 4.567 4.320 0.000 0.000 0.211 244 A C 0.816 178.410 177.584 0.018 0.000 1.176 244 A CA -0.084 51.928 52.037 -0.042 0.000 0.834 244 A CB 0.042 19.007 19.000 -0.058 0.000 0.868 244 A HN 0.484 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.742 118.700 0.070 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.167 53.050 0.195 0.000 0.885 245 N CB 0.000 38.679 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667