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 1yld_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 0.014 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.294 124.230 119.914 0.037 0.000 2.439 17 V HA 0.680 4.800 4.120 0.000 0.000 0.282 17 V C 1.199 177.312 176.094 0.031 0.000 1.039 17 V CA 0.573 62.894 62.300 0.036 0.000 0.913 17 V CB 1.261 33.114 31.823 0.050 0.000 0.983 17 V HN 1.138 nan 8.190 nan 0.000 0.460 18 G N 3.553 112.365 108.800 0.020 0.000 2.153 18 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 18 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 18 G C 0.495 175.414 174.900 0.032 0.000 0.994 18 G CA 0.262 45.370 45.100 0.014 0.000 0.698 18 G HN 1.284 nan 8.290 nan 0.000 0.521 19 G N -0.706 108.105 108.800 0.018 0.000 2.641 19 G HA2 0.848 4.808 3.960 0.000 0.000 0.239 19 G HA3 0.848 4.808 3.960 0.000 0.000 0.239 19 G C -0.321 174.621 174.900 0.070 0.000 1.402 19 G CA -0.405 44.695 45.100 -0.001 0.000 1.046 19 G HN 1.297 nan 8.290 nan 0.000 0.565 20 Y N -3.187 117.104 120.300 -0.015 0.000 2.581 20 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 20 Y C -0.146 175.739 175.900 -0.024 0.000 1.036 20 Y CA -1.380 56.711 58.100 -0.015 0.000 1.042 20 Y CB 0.620 39.074 38.460 -0.010 0.000 1.289 20 Y HN 0.412 nan 8.280 nan 0.000 0.471 21 T N 2.579 117.202 114.554 0.116 0.000 2.853 21 T HA 0.170 4.520 4.350 0.000 0.000 0.298 21 T C -0.025 174.746 174.700 0.118 0.000 0.978 21 T CA -0.221 61.906 62.100 0.044 0.000 1.152 21 T CB -0.497 68.419 68.868 0.079 0.000 0.914 21 T HN 0.762 nan 8.240 nan 0.000 0.539 22 c N 3.893 122.492 118.600 -0.002 0.000 2.676 22 c HA 0.171 4.741 4.570 0.000 0.000 0.416 22 c C 1.225 175.390 174.090 0.126 0.000 1.299 22 c CA -0.776 55.581 56.329 0.047 0.000 2.048 22 c CB -0.461 42.007 42.510 -0.071 0.000 2.713 22 c HN 0.818 nan 8.230 nan 0.000 0.624 23 Q N 1.570 121.420 119.800 0.084 0.000 2.300 23 Q HA 0.030 4.370 4.340 0.000 0.000 0.280 23 Q C 0.327 176.257 176.000 -0.117 0.000 1.033 23 Q CA 0.177 55.985 55.803 0.008 0.000 0.903 23 Q CB 0.448 29.189 28.738 0.005 0.000 1.195 23 Q HN 0.782 nan 8.270 nan 0.000 0.386 24 E N 3.996 124.011 120.200 -0.308 0.000 2.820 24 E HA -0.278 4.072 4.350 0.000 0.000 0.251 24 E C -0.607 175.804 176.600 -0.315 0.000 0.944 24 E CA 0.939 56.933 56.400 -0.675 0.000 0.955 24 E CB -0.133 29.204 29.700 -0.605 0.000 0.904 24 E HN 0.909 nan 8.360 nan 0.000 0.513 25 N N 2.206 120.760 118.700 -0.242 0.000 2.741 25 N HA -0.251 4.489 4.740 0.000 0.000 0.250 25 N C 0.214 175.660 175.510 -0.105 0.000 1.115 25 N CA 0.556 53.534 53.050 -0.120 0.000 0.724 25 N CB -1.024 37.407 38.487 -0.092 0.000 1.090 25 N HN 0.511 nan 8.380 nan 0.000 0.558 26 S N -1.720 113.915 115.700 -0.108 0.000 2.558 26 S HA 0.204 4.674 4.470 0.000 0.000 0.217 26 S C 0.544 175.065 174.600 -0.130 0.000 0.975 26 S CA 0.053 58.205 58.200 -0.080 0.000 0.912 26 S CB 0.751 63.927 63.200 -0.040 0.000 0.776 26 S HN 0.137 nan 8.310 nan 0.000 0.526 27 V N 3.352 123.123 119.914 -0.239 0.000 2.361 27 V HA 0.329 4.449 4.120 0.000 0.000 0.252 27 V C -1.751 174.001 176.094 -0.570 0.000 0.986 27 V CA -1.445 60.531 62.300 -0.541 0.000 1.033 27 V CB 0.917 32.429 31.823 -0.519 0.000 1.282 27 V HN 0.209 nan 8.190 nan 0.000 0.514 28 P HA -0.155 nan 4.420 nan 0.000 0.225 28 P C 1.012 178.246 177.300 -0.109 0.000 1.148 28 P CA 1.279 64.281 63.100 -0.164 0.000 0.779 28 P CB 0.075 31.752 31.700 -0.038 0.000 0.780 29 Y N -1.268 119.043 120.300 0.018 0.000 2.482 29 Y HA 0.372 4.922 4.550 0.000 0.000 0.270 29 Y C 1.221 177.140 175.900 0.031 0.000 1.152 29 Y CA -1.144 56.971 58.100 0.024 0.000 1.292 29 Y CB -1.374 37.097 38.460 0.019 0.000 1.070 29 Y HN -0.131 nan 8.280 nan 0.000 0.528 30 Q N 2.659 122.353 119.800 -0.177 0.000 2.332 30 Q HA 0.446 4.786 4.340 0.000 0.000 0.263 30 Q C -0.453 175.609 176.000 0.103 0.000 0.979 30 Q CA -0.339 55.450 55.803 -0.024 0.000 0.885 30 Q CB 1.282 29.902 28.738 -0.196 0.000 1.218 30 Q HN 0.341 nan 8.270 nan 0.000 0.405 31 V N 0.398 120.411 119.914 0.165 0.000 3.102 31 V HA 0.849 4.969 4.120 0.000 0.000 0.312 31 V C -0.818 175.410 176.094 0.223 0.000 1.135 31 V CA -0.709 61.681 62.300 0.150 0.000 1.022 31 V CB 2.001 33.859 31.823 0.058 0.000 1.056 31 V HN 0.739 nan 8.190 nan 0.000 0.436 32 S N 2.047 117.794 115.700 0.079 0.000 2.473 32 S HA 0.769 5.239 4.470 0.000 0.000 0.307 32 S C -1.048 173.478 174.600 -0.123 0.000 1.094 32 S CA -0.538 57.684 58.200 0.036 0.000 1.070 32 S CB 1.043 64.100 63.200 -0.239 0.000 1.019 32 S HN 0.748 nan 8.310 nan 0.000 0.480 33 L N 5.383 126.430 121.223 -0.294 0.000 2.275 33 L HA 0.595 4.935 4.340 0.000 0.000 0.288 33 L C 0.528 177.107 176.870 -0.485 0.000 1.046 33 L CA 0.085 54.641 54.840 -0.473 0.000 0.805 33 L CB 1.168 42.727 42.059 -0.833 0.000 1.193 33 L HN 0.763 nan 8.230 nan 0.000 0.426 38 G N 0.766 109.476 108.800 -0.150 0.000 2.901 38 G HA2 0.050 4.010 3.960 0.000 0.000 0.194 38 G HA3 0.050 4.010 3.960 0.000 0.000 0.194 38 G C -0.460 174.490 174.900 0.082 0.000 1.020 38 G CA 0.390 45.459 45.100 -0.052 0.000 0.787 38 G HN 1.325 nan 8.290 nan 0.000 0.477 39 Y N -0.851 119.498 120.300 0.082 0.000 2.656 39 Y HA 0.779 5.329 4.550 0.000 0.000 0.334 39 Y C -0.495 175.499 175.900 0.158 0.000 1.179 39 Y CA -1.749 56.408 58.100 0.095 0.000 1.050 39 Y CB 0.211 38.718 38.460 0.078 0.000 1.308 39 Y HN 0.334 nan 8.280 nan 0.000 0.456 40 H N 2.122 121.351 119.070 0.265 0.000 2.929 40 H HA 0.286 4.842 4.556 0.000 0.000 0.317 40 H C -0.147 175.383 175.328 0.337 0.000 1.031 40 H CA 0.321 56.441 56.048 0.119 0.000 1.466 40 H CB 0.462 30.198 29.762 -0.044 0.000 1.482 40 H HN 0.667 nan 8.280 nan 0.000 0.561 41 F N 1.121 120.770 119.950 -0.501 0.000 2.831 41 F HA 0.443 4.970 4.527 0.000 0.000 0.334 41 F C -0.538 175.057 175.800 -0.342 0.000 1.071 41 F CA -0.743 57.106 58.000 -0.253 0.000 1.172 41 F CB -0.048 38.893 39.000 -0.099 0.000 1.054 41 F HN 0.468 nan 8.300 nan 0.000 0.572 42 c N 0.374 118.290 118.600 -1.139 0.000 3.312 42 c HA 0.771 5.341 4.570 0.000 0.000 0.332 42 c C 0.575 174.428 174.090 -0.394 0.000 1.340 42 c CA -0.512 55.443 56.329 -0.623 0.000 1.265 42 c CB 1.194 43.342 42.510 -0.603 0.000 1.563 42 c HN 0.702 nan 8.230 nan 0.000 0.471 43 G N -0.267 108.490 108.800 -0.071 0.000 2.705 43 G HA2 0.866 4.826 3.960 0.000 0.000 0.299 43 G HA3 0.866 4.826 3.960 0.000 0.000 0.299 43 G C -0.347 174.557 174.900 0.005 0.000 1.315 43 G CA 0.112 45.269 45.100 0.094 0.000 1.045 43 G HN 1.493 nan 8.290 nan 0.000 0.517 44 G N -1.903 106.937 108.800 0.067 0.000 2.495 44 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 44 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 44 G C -1.426 173.540 174.900 0.110 0.000 1.397 44 G CA -0.264 44.870 45.100 0.055 0.000 0.790 44 G HN 0.928 nan 8.290 nan 0.000 0.486 45 S N -0.748 115.021 115.700 0.114 0.000 2.538 45 S HA 0.558 5.028 4.470 0.000 0.000 0.288 45 S C -0.942 173.739 174.600 0.136 0.000 1.108 45 S CA -0.508 57.789 58.200 0.162 0.000 0.971 45 S CB 1.791 65.070 63.200 0.132 0.000 1.041 45 S HN 0.782 nan 8.310 nan 0.000 0.483 46 L N 4.685 126.004 121.223 0.161 0.000 2.313 46 L HA 0.480 4.820 4.340 0.000 0.000 0.282 46 L C 0.562 177.501 176.870 0.116 0.000 1.092 46 L CA 0.147 55.066 54.840 0.132 0.000 0.831 46 L CB 0.159 42.293 42.059 0.125 0.000 1.159 46 L HN 0.825 nan 8.230 nan 0.000 0.442 47 I N 1.058 121.694 120.570 0.110 0.000 4.035 47 I HA 0.423 4.593 4.170 0.000 0.000 0.321 47 I C -0.138 176.024 176.117 0.076 0.000 1.289 47 I CA -0.214 61.129 61.300 0.072 0.000 1.236 47 I CB -0.048 37.982 38.000 0.051 0.000 1.076 47 I HN 0.691 nan 8.210 nan 0.000 0.418 48 N N -0.159 118.613 118.700 0.120 0.000 3.116 48 N HA 0.064 4.805 4.740 0.000 0.000 0.244 48 N C -0.020 175.568 175.510 0.130 0.000 1.485 48 N CA -0.140 52.981 53.050 0.118 0.000 0.884 48 N CB 0.335 38.901 38.487 0.130 0.000 1.415 48 N HN 0.001 nan 8.380 nan 0.000 0.524 49 D N -1.044 119.420 120.400 0.106 0.000 2.384 49 D HA -0.178 4.462 4.640 0.000 0.000 0.222 49 D C 0.182 176.519 176.300 0.061 0.000 0.976 49 D CA 1.365 55.410 54.000 0.076 0.000 0.915 49 D CB -0.013 40.821 40.800 0.057 0.000 0.896 49 D HN 0.715 nan 8.370 nan 0.000 0.523 50 Q N -1.800 118.060 119.800 0.101 0.000 2.081 50 Q HA 0.181 4.521 4.340 0.000 0.000 0.220 50 Q C -0.830 175.037 176.000 -0.223 0.000 0.775 50 Q CA -0.343 55.429 55.803 -0.051 0.000 0.983 50 Q CB 0.851 29.539 28.738 -0.084 0.000 1.188 50 Q HN 0.160 nan 8.270 nan 0.000 0.458 51 W N 0.474 121.771 121.300 -0.006 0.000 2.915 51 W HA 0.600 5.260 4.660 0.000 0.000 0.337 51 W C -0.716 175.803 176.519 -0.000 0.000 1.102 51 W CA -0.633 56.706 57.345 -0.011 0.000 1.224 51 W CB 1.487 30.931 29.460 -0.027 0.000 1.416 51 W HN -0.331 nan 8.180 nan 0.000 0.503 52 V N 3.323 123.376 119.914 0.232 0.000 2.680 52 V HA 0.595 4.715 4.120 0.000 0.000 0.309 52 V C -0.937 175.257 176.094 0.165 0.000 1.052 52 V CA -1.194 61.196 62.300 0.150 0.000 0.908 52 V CB 1.975 33.840 31.823 0.071 0.000 1.001 52 V HN 0.324 nan 8.190 nan 0.000 0.431 53 V N 3.870 123.860 119.914 0.126 0.000 2.513 53 V HA 0.897 5.017 4.120 0.000 0.000 0.299 53 V C -0.128 176.009 176.094 0.071 0.000 1.035 53 V CA 0.485 62.853 62.300 0.113 0.000 0.889 53 V CB 1.923 33.807 31.823 0.102 0.000 0.988 53 V HN 1.048 nan 8.190 nan 0.000 0.440 54 S N 4.322 120.051 115.700 0.048 0.000 2.880 54 S HA 0.882 5.352 4.470 0.000 0.000 0.308 54 S C -0.557 174.015 174.600 -0.047 0.000 1.195 54 S CA -0.015 58.182 58.200 -0.006 0.000 0.866 54 S CB 1.548 64.726 63.200 -0.037 0.000 1.254 54 S HN 1.585 nan 8.310 nan 0.000 0.571 55 A N 0.552 123.298 122.820 -0.122 0.000 2.310 55 A HA 0.760 5.080 4.320 0.000 0.000 0.299 55 A C 1.110 178.532 177.584 -0.271 0.000 1.147 55 A CA 0.140 52.060 52.037 -0.196 0.000 0.818 55 A CB 0.523 19.354 19.000 -0.282 0.000 1.096 55 A HN 1.349 nan 8.150 nan 0.000 0.495 56 A N 1.052 123.634 122.820 -0.395 0.000 2.019 56 A HA -0.138 4.182 4.320 0.000 0.000 0.219 56 A C 1.689 178.991 177.584 -0.471 0.000 1.164 56 A CA 1.687 53.360 52.037 -0.608 0.000 0.644 56 A CB -0.934 17.244 19.000 -1.370 0.000 0.805 56 A HN 1.067 nan 8.150 nan 0.000 0.449 57 H N -2.357 116.532 119.070 -0.302 0.000 2.563 57 H HA 0.025 4.581 4.556 0.000 0.000 0.272 57 H C 1.051 176.451 175.328 0.119 0.000 1.005 57 H CA 1.082 57.158 56.048 0.045 0.000 1.171 57 H CB -0.585 29.296 29.762 0.198 0.000 1.351 57 H HN 0.387 nan 8.280 nan 0.000 0.602 58 c N 1.242 119.745 118.600 -0.161 0.000 2.673 58 c HA 0.085 4.655 4.570 0.000 0.000 0.274 58 c C 0.714 174.918 174.090 0.190 0.000 1.276 58 c CA -0.729 55.625 56.329 0.042 0.000 1.701 58 c CB -2.338 40.118 42.510 -0.090 0.000 1.836 58 c HN 0.553 nan 8.230 nan 0.000 0.596 59 Y N 2.767 123.086 120.300 0.032 0.000 2.712 59 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 59 Y C 0.228 176.138 175.900 0.018 0.000 1.225 59 Y CA 1.020 59.140 58.100 0.034 0.000 1.499 59 Y CB 0.104 38.573 38.460 0.015 0.000 1.288 59 Y HN 0.147 nan 8.280 nan 0.000 0.575 60 K N 2.183 121.985 120.400 -0.998 0.000 2.527 60 K HA 0.262 4.583 4.320 0.000 0.000 0.260 60 K C 0.409 176.419 176.600 -0.983 0.000 0.937 60 K CA -0.034 55.767 56.287 -0.811 0.000 0.826 60 K CB 1.839 34.035 32.500 -0.507 0.000 1.359 60 K HN 0.549 nan 8.250 nan 0.000 0.434 61 S N 2.029 117.372 115.700 -0.594 0.000 2.402 61 S HA 0.017 4.487 4.470 0.000 0.000 0.229 61 S C 0.316 174.802 174.600 -0.190 0.000 1.021 61 S CA 0.590 58.618 58.200 -0.288 0.000 0.974 61 S CB -0.063 63.090 63.200 -0.078 0.000 0.800 61 S HN 0.494 nan 8.310 nan 0.000 0.484 62 R N 0.260 120.642 120.500 -0.197 0.000 2.513 62 R HA 0.712 5.052 4.340 0.000 0.000 0.301 62 R C -1.409 174.821 176.300 -0.117 0.000 0.968 62 R CA -0.343 55.681 56.100 -0.125 0.000 0.872 62 R CB 1.690 31.932 30.300 -0.097 0.000 1.177 62 R HN 0.283 nan 8.270 nan 0.000 0.444 63 I N 1.851 122.382 120.570 -0.065 0.000 2.619 63 I HA 0.271 4.441 4.170 0.000 0.000 0.292 63 I C -0.346 175.767 176.117 -0.007 0.000 1.100 63 I CA -0.751 60.547 61.300 -0.004 0.000 1.043 63 I CB 2.514 40.529 38.000 0.025 0.000 1.239 63 I HN 0.508 nan 8.210 nan 0.000 0.420 67 R N 3.884 124.257 120.500 -0.212 0.000 2.310 67 R HA 0.815 5.155 4.340 0.000 0.000 0.324 67 R C -1.391 174.767 176.300 -0.237 0.000 0.955 67 R CA -0.625 55.248 56.100 -0.380 0.000 0.830 67 R CB 1.755 31.731 30.300 -0.539 0.000 1.154 67 R HN 0.505 nan 8.270 nan 0.000 0.458 68 L N 0.386 121.487 121.223 -0.202 0.000 2.313 68 L HA 0.593 4.933 4.340 0.000 0.000 0.268 68 L C 1.259 178.088 176.870 -0.069 0.000 1.010 68 L CA -0.247 54.544 54.840 -0.080 0.000 0.814 68 L CB 1.640 43.678 42.059 -0.035 0.000 1.304 68 L HN 0.822 nan 8.230 nan 0.000 0.441 69 G N -0.450 108.348 108.800 -0.004 0.000 2.160 69 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 69 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 69 G C 0.148 175.073 174.900 0.041 0.000 1.008 69 G CA -0.207 44.902 45.100 0.015 0.000 0.724 69 G HN 0.487 nan 8.290 nan 0.000 0.514 70 E N -1.162 119.083 120.200 0.076 0.000 2.313 70 E HA 0.537 4.887 4.350 0.000 0.000 0.272 70 E C 0.763 177.581 176.600 0.364 0.000 1.038 70 E CA -0.315 56.162 56.400 0.128 0.000 0.863 70 E CB 1.602 31.280 29.700 -0.036 0.000 1.060 70 E HN 0.484 nan 8.360 nan 0.000 0.402 71 H N 1.140 120.340 119.070 0.218 0.000 1.837 71 H HA 0.109 4.665 4.556 0.000 0.000 0.168 71 H C -0.183 175.334 175.328 0.315 0.000 0.966 71 H CA 0.081 56.279 56.048 0.249 0.000 1.037 71 H CB 0.453 30.279 29.762 0.108 0.000 1.008 71 H HN 0.317 nan 8.280 nan 0.000 0.340 72 N N 1.540 120.288 118.700 0.079 0.000 2.462 72 N HA 0.053 4.793 4.740 0.000 0.000 0.242 72 N C 0.717 176.178 175.510 -0.083 0.000 1.010 72 N CA -0.040 52.998 53.050 -0.020 0.000 0.939 72 N CB 0.424 38.915 38.487 0.006 0.000 1.127 72 N HN 0.611 nan 8.380 nan 0.000 0.509 73 I N 3.033 123.452 120.570 -0.251 0.000 2.916 73 I HA -0.079 4.091 4.170 0.000 0.000 0.267 73 I C 0.371 176.351 176.117 -0.227 0.000 1.263 73 I CA 0.712 61.738 61.300 -0.456 0.000 1.471 73 I CB 0.181 37.604 38.000 -0.963 0.000 1.089 73 I HN 0.404 nan 8.210 nan 0.000 0.468 74 N N -0.134 118.494 118.700 -0.121 0.000 2.187 74 N HA 0.191 4.931 4.740 0.000 0.000 0.212 74 N C -0.733 174.769 175.510 -0.013 0.000 1.152 74 N CA 0.218 53.236 53.050 -0.054 0.000 0.872 74 N CB 1.583 40.047 38.487 -0.038 0.000 1.025 74 N HN 0.053 nan 8.380 nan 0.000 0.514 75 V N 1.721 121.633 119.914 -0.005 0.000 2.638 75 V HA 0.265 4.385 4.120 0.000 0.000 0.306 75 V C -0.459 175.662 176.094 0.045 0.000 1.052 75 V CA -1.021 61.293 62.300 0.022 0.000 0.885 75 V CB 2.793 34.631 31.823 0.025 0.000 0.999 75 V HN -0.037 nan 8.190 nan 0.000 0.424 76 L N 4.187 125.444 121.223 0.058 0.000 2.456 76 L HA 0.307 4.648 4.340 0.000 0.000 0.277 76 L C 1.061 177.973 176.870 0.070 0.000 1.124 76 L CA 0.958 55.849 54.840 0.085 0.000 0.880 76 L CB 0.344 42.444 42.059 0.067 0.000 1.192 76 L HN 0.763 nan 8.230 nan 0.000 0.463 77 E N 3.347 123.596 120.200 0.081 0.000 2.276 77 E HA 0.231 4.581 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 0.631 57.073 56.400 0.071 0.000 0.861 77 E CB 0.190 29.940 29.700 0.082 0.000 0.817 77 E HN 1.019 nan 8.360 nan 0.000 0.485 78 G N 0.912 109.759 108.800 0.078 0.000 2.218 78 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 78 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 78 G C 0.777 175.718 174.900 0.067 0.000 0.994 78 G CA 0.151 45.291 45.100 0.066 0.000 0.637 78 G HN 0.135 nan 8.290 nan 0.000 0.505 79 N N 0.915 119.656 118.700 0.067 0.000 2.236 79 N HA 0.171 4.911 4.740 0.000 0.000 0.196 79 N C 0.284 175.829 175.510 0.059 0.000 1.114 79 N CA 0.464 53.547 53.050 0.054 0.000 0.859 79 N CB 0.497 39.008 38.487 0.040 0.000 0.982 79 N HN 0.611 nan 8.380 nan 0.000 0.493 80 E N 0.894 121.145 120.200 0.085 0.000 2.373 80 E HA 0.225 4.575 4.350 0.000 0.000 0.263 80 E C -0.156 176.519 176.600 0.125 0.000 1.073 80 E CA 0.123 56.553 56.400 0.051 0.000 0.894 80 E CB 0.933 30.635 29.700 0.004 0.000 1.008 80 E HN 0.037 nan 8.360 nan 0.000 0.420 81 Q N 1.248 121.059 119.800 0.018 0.000 2.321 81 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 81 Q C -1.275 174.738 176.000 0.022 0.000 1.032 81 Q CA -0.638 55.232 55.803 0.112 0.000 0.784 81 Q CB 1.389 30.156 28.738 0.047 0.000 1.264 81 Q HN 0.388 nan 8.270 nan 0.000 0.448 82 F N 1.595 121.534 119.950 -0.018 0.000 2.426 82 F HA 0.529 5.056 4.527 0.000 0.000 0.348 82 F C -0.253 175.531 175.800 -0.027 0.000 1.124 82 F CA -0.860 57.125 58.000 -0.025 0.000 1.008 82 F CB 1.440 40.424 39.000 -0.027 0.000 1.139 82 F HN 0.135 nan 8.300 nan 0.000 0.452 83 V N 2.957 122.927 119.914 0.093 0.000 2.686 83 V HA 0.387 4.507 4.120 0.000 0.000 0.306 83 V C -0.490 175.610 176.094 0.009 0.000 1.065 83 V CA -1.144 61.180 62.300 0.040 0.000 0.894 83 V CB 1.974 33.797 31.823 0.001 0.000 1.004 83 V HN 0.554 nan 8.190 nan 0.000 0.424 84 N N 2.131 120.831 118.700 0.001 0.000 2.503 84 N HA 0.606 5.346 4.740 0.000 0.000 0.267 84 N C 0.116 175.596 175.510 -0.050 0.000 1.214 84 N CA -0.029 53.010 53.050 -0.018 0.000 0.959 84 N CB 1.298 39.776 38.487 -0.016 0.000 1.142 84 N HN 0.986 nan 8.380 nan 0.000 0.455 85 A N 0.542 123.329 122.820 -0.056 0.000 2.409 85 A HA 0.541 4.861 4.320 0.000 0.000 0.262 85 A C 0.838 178.372 177.584 -0.084 0.000 1.113 85 A CA -0.065 51.923 52.037 -0.081 0.000 0.790 85 A CB 0.155 19.117 19.000 -0.063 0.000 1.046 85 A HN 0.759 nan 8.150 nan 0.000 0.496 86 A N 2.862 125.608 122.820 -0.123 0.000 1.956 86 A HA 0.284 4.604 4.320 0.000 0.000 0.212 86 A C 0.896 178.427 177.584 -0.089 0.000 1.188 86 A CA 0.871 52.844 52.037 -0.107 0.000 0.675 86 A CB 0.139 19.056 19.000 -0.138 0.000 0.845 86 A HN 0.709 nan 8.150 nan 0.000 0.455 87 K N -0.405 119.921 120.400 -0.124 0.000 2.468 87 K HA 0.679 4.999 4.320 0.000 0.000 0.252 87 K C -1.769 174.821 176.600 -0.016 0.000 0.932 87 K CA -0.274 55.979 56.287 -0.057 0.000 0.794 87 K CB 2.396 34.857 32.500 -0.065 0.000 1.241 87 K HN 0.179 nan 8.250 nan 0.000 0.428 88 I N 4.124 124.742 120.570 0.079 0.000 2.439 88 I HA 0.397 4.567 4.170 0.000 0.000 0.285 88 I C -0.761 175.476 176.117 0.200 0.000 1.021 88 I CA -0.668 60.722 61.300 0.150 0.000 1.091 88 I CB 1.298 39.417 38.000 0.199 0.000 1.242 88 I HN 0.407 nan 8.210 nan 0.000 0.439 89 I N 6.606 127.309 120.570 0.221 0.000 2.411 89 I HA 0.342 4.512 4.170 0.000 0.000 0.284 89 I C -0.106 176.182 176.117 0.284 0.000 1.012 89 I CA -0.643 60.799 61.300 0.236 0.000 1.119 89 I CB 1.250 39.397 38.000 0.245 0.000 1.261 89 I HN 0.456 nan 8.210 nan 0.000 0.448 90 K N 3.863 124.382 120.400 0.198 0.000 2.118 90 K HA 0.284 4.604 4.320 0.000 0.000 0.264 90 K C 0.113 176.820 176.600 0.179 0.000 1.000 90 K CA -0.799 55.569 56.287 0.134 0.000 0.929 90 K CB 0.825 33.321 32.500 -0.006 0.000 1.021 90 K HN 0.476 nan 8.250 nan 0.000 0.463 91 H N 4.233 123.240 119.070 -0.105 0.000 2.964 91 H HA -0.007 4.549 4.556 0.000 0.000 0.328 91 H C -1.611 173.650 175.328 -0.111 0.000 1.030 91 H CA -1.128 54.667 56.048 -0.421 0.000 1.445 91 H CB 1.090 30.433 29.762 -0.697 0.000 1.449 91 H HN 0.412 nan 8.280 nan 0.000 0.581 92 P HA -0.119 nan 4.420 nan 0.000 0.221 92 P C 0.106 177.468 177.300 0.103 0.000 1.145 92 P CA 1.274 64.359 63.100 -0.026 0.000 0.795 92 P CB 0.295 31.951 31.700 -0.073 0.000 0.775 93 N N -1.392 117.494 118.700 0.311 0.000 2.235 93 N HA 0.070 4.810 4.740 0.000 0.000 0.209 93 N C -0.041 175.570 175.510 0.167 0.000 1.122 93 N CA -0.595 52.590 53.050 0.225 0.000 0.845 93 N CB -0.195 38.421 38.487 0.216 0.000 1.004 93 N HN 0.033 nan 8.380 nan 0.000 0.499 94 F N 2.525 122.503 119.950 0.046 0.000 2.578 94 F HA 0.024 4.551 4.527 0.000 0.000 0.376 94 F C 0.305 176.089 175.800 -0.026 0.000 1.085 94 F CA -0.445 57.542 58.000 -0.022 0.000 1.260 94 F CB 0.406 39.399 39.000 -0.012 0.000 1.095 94 F HN -0.022 nan 8.300 nan 0.000 0.573 95 D N 6.417 126.367 120.400 -0.749 0.000 2.440 95 D HA 0.218 4.858 4.640 0.000 0.000 0.239 95 D C 0.789 176.456 176.300 -1.055 0.000 1.084 95 D CA -0.412 53.173 54.000 -0.692 0.000 0.843 95 D CB 1.027 41.621 40.800 -0.343 0.000 1.097 95 D HN 0.721 nan 8.370 nan 0.000 0.531 96 R N 2.551 122.499 120.500 -0.919 0.000 2.193 96 R HA -0.112 4.228 4.340 0.000 0.000 0.229 96 R C 1.851 177.945 176.300 -0.342 0.000 1.110 96 R CA 0.987 56.727 56.100 -0.600 0.000 0.988 96 R CB 0.394 30.536 30.300 -0.265 0.000 0.871 96 R HN 0.338 nan 8.270 nan 0.000 0.458 97 K N 0.166 120.375 120.400 -0.318 0.000 2.141 97 K HA -0.036 4.284 4.320 0.000 0.000 0.202 97 K C 1.814 178.242 176.600 -0.285 0.000 1.045 97 K CA 1.466 57.609 56.287 -0.241 0.000 0.971 97 K CB 0.312 32.704 32.500 -0.180 0.000 0.795 97 K HN 0.161 nan 8.250 nan 0.000 0.459 98 T N -1.329 113.049 114.554 -0.294 0.000 3.057 98 T HA 0.148 4.498 4.350 0.000 0.000 0.254 98 T C 1.043 175.527 174.700 -0.359 0.000 1.094 98 T CA 0.328 62.248 62.100 -0.300 0.000 1.088 98 T CB -0.145 68.607 68.868 -0.192 0.000 0.934 98 T HN 0.340 nan 8.240 nan 0.000 0.497 99 L N -0.206 120.824 121.223 -0.321 0.000 4.496 99 L HA -0.173 4.167 4.340 0.000 0.000 0.419 99 L C 0.179 177.074 176.870 0.042 0.000 1.139 99 L CA 0.220 54.977 54.840 -0.138 0.000 0.975 99 L CB -2.568 39.299 42.059 -0.320 0.000 2.099 99 L HN 0.391 nan 8.230 nan 0.000 0.818 100 N N 1.694 120.372 118.700 -0.037 0.000 2.513 100 N HA 0.189 4.929 4.740 0.000 0.000 0.268 100 N C 0.606 176.166 175.510 0.083 0.000 1.180 100 N CA 1.017 54.087 53.050 0.032 0.000 0.948 100 N CB 0.233 38.707 38.487 -0.021 0.000 1.083 100 N HN 0.286 nan 8.380 nan 0.000 0.455 101 N N 0.374 119.117 118.700 0.071 0.000 2.783 101 N HA -0.211 4.529 4.740 0.000 0.000 0.247 101 N C -1.553 173.947 175.510 -0.017 0.000 1.089 101 N CA 0.430 53.420 53.050 -0.099 0.000 0.690 101 N CB -0.978 37.333 38.487 -0.293 0.000 0.991 101 N HN 0.592 nan 8.380 nan 0.000 0.552 102 D N 1.341 121.791 120.400 0.083 0.000 2.545 102 D HA 0.344 4.984 4.640 0.000 0.000 0.227 102 D C -0.404 175.790 176.300 -0.175 0.000 1.150 102 D CA 0.216 54.240 54.000 0.040 0.000 1.046 102 D CB -0.006 40.947 40.800 0.255 0.000 1.098 102 D HN 0.476 nan 8.370 nan 0.000 0.502 103 I N 1.783 122.168 120.570 -0.308 0.000 2.802 103 I HA 0.461 4.631 4.170 0.000 0.000 0.298 103 I C -1.775 174.272 176.117 -0.116 0.000 1.176 103 I CA -0.937 60.216 61.300 -0.245 0.000 1.025 103 I CB 1.853 39.594 38.000 -0.431 0.000 1.243 103 I HN 0.131 nan 8.210 nan 0.000 0.424 104 M N 7.513 127.131 119.600 0.030 0.000 2.421 104 M HA 0.530 5.010 4.480 0.000 0.000 0.287 104 M C -2.302 174.127 176.300 0.215 0.000 1.183 104 M CA -0.607 54.780 55.300 0.145 0.000 0.916 104 M CB 2.261 34.885 32.600 0.039 0.000 1.701 104 M HN 0.516 nan 8.290 nan 0.000 0.470 105 L N 4.898 126.292 121.223 0.285 0.000 2.334 105 L HA 0.650 4.990 4.340 0.000 0.000 0.276 105 L C -1.108 175.935 176.870 0.288 0.000 1.014 105 L CA -0.761 54.254 54.840 0.292 0.000 0.815 105 L CB 2.098 44.312 42.059 0.258 0.000 1.268 105 L HN 0.680 nan 8.230 nan 0.000 0.428 106 I N 3.128 123.842 120.570 0.240 0.000 2.418 106 I HA 0.312 4.483 4.170 0.000 0.000 0.287 106 I C -0.329 175.672 176.117 -0.193 0.000 1.008 106 I CA -0.584 60.743 61.300 0.046 0.000 1.104 106 I CB 2.023 40.031 38.000 0.013 0.000 1.264 106 I HN 0.500 nan 8.210 nan 0.000 0.438 107 K N 7.286 127.349 120.400 -0.561 0.000 2.211 107 K HA 0.552 4.872 4.320 0.000 0.000 0.275 107 K C -0.818 175.454 176.600 -0.548 0.000 1.024 107 K CA -0.554 55.060 56.287 -1.120 0.000 0.887 107 K CB 0.981 32.592 32.500 -1.482 0.000 1.084 107 K HN 0.555 nan 8.250 nan 0.000 0.463 108 L N 2.954 123.904 121.223 -0.454 0.000 2.436 108 L HA 0.084 4.424 4.340 0.000 0.000 0.265 108 L C 1.541 178.287 176.870 -0.208 0.000 1.168 108 L CA -0.336 54.358 54.840 -0.243 0.000 0.815 108 L CB 1.329 43.290 42.059 -0.164 0.000 1.109 108 L HN 0.799 nan 8.230 nan 0.000 0.462 109 S N 0.208 115.830 115.700 -0.131 0.000 2.400 109 S HA -0.095 4.375 4.470 0.000 0.000 0.232 109 S C 0.588 175.139 174.600 -0.082 0.000 1.025 109 S CA 1.275 59.417 58.200 -0.097 0.000 0.993 109 S CB -0.112 63.052 63.200 -0.061 0.000 0.808 109 S HN 0.843 nan 8.310 nan 0.000 0.478 110 S N -0.289 115.368 115.700 -0.072 0.000 2.556 110 S HA 0.606 5.076 4.470 0.000 0.000 0.271 110 S C -3.498 171.074 174.600 -0.046 0.000 1.135 110 S CA -1.818 56.352 58.200 -0.050 0.000 0.858 110 S CB 1.550 64.734 63.200 -0.027 0.000 1.114 110 S HN -0.169 nan 8.310 nan 0.000 0.468 111 P HA 0.256 nan 4.420 nan 0.000 0.268 111 P C -0.016 177.283 177.300 -0.002 0.000 1.205 111 P CA -0.477 62.615 63.100 -0.013 0.000 0.771 111 P CB 0.398 32.101 31.700 0.004 0.000 0.858 112 V N 0.183 120.101 119.914 0.006 0.000 2.997 112 V HA 0.428 4.548 4.120 0.000 0.000 0.311 112 V C 0.016 176.122 176.094 0.021 0.000 1.066 112 V CA -0.767 61.541 62.300 0.014 0.000 1.039 112 V CB 0.848 32.680 31.823 0.015 0.000 1.081 112 V HN 0.277 nan 8.190 nan 0.000 0.467 113 K N 2.789 123.203 120.400 0.023 0.000 2.262 113 K HA 0.520 4.840 4.320 0.000 0.000 0.282 113 K C -0.897 175.719 176.600 0.026 0.000 1.066 113 K CA -0.248 56.053 56.287 0.024 0.000 0.901 113 K CB 1.065 33.579 32.500 0.024 0.000 1.089 113 K HN 0.574 nan 8.250 nan 0.000 0.476 114 L N 4.425 125.665 121.223 0.028 0.000 2.319 114 L HA 0.194 4.534 4.340 0.000 0.000 0.280 114 L C 0.237 177.123 176.870 0.027 0.000 1.099 114 L CA -0.253 54.605 54.840 0.031 0.000 0.828 114 L CB 0.195 42.275 42.059 0.035 0.000 1.150 114 L HN 0.824 nan 8.230 nan 0.000 0.442 115 N N 1.900 120.615 118.700 0.026 0.000 3.506 115 N HA 0.432 5.172 4.740 0.000 0.000 0.331 115 N C 0.259 175.781 175.510 0.020 0.000 1.631 115 N CA -0.242 52.821 53.050 0.021 0.000 0.786 115 N CB 0.628 39.126 38.487 0.019 0.000 2.023 115 N HN 0.265 nan 8.380 nan 0.000 0.621 116 A N -0.860 121.968 122.820 0.014 0.000 2.015 116 A HA 0.046 4.366 4.320 0.000 0.000 0.219 116 A C 1.741 179.327 177.584 0.003 0.000 1.163 116 A CA 1.151 53.194 52.037 0.009 0.000 0.646 116 A CB -0.566 18.436 19.000 0.004 0.000 0.806 116 A HN 0.490 nan 8.150 nan 0.000 0.448 117 R N -1.518 118.984 120.500 0.004 0.000 2.223 117 R HA 0.243 4.583 4.340 0.000 0.000 0.198 117 R C -0.396 175.905 176.300 0.003 0.000 0.984 117 R CA 0.462 56.561 56.100 -0.002 0.000 1.018 117 R CB 0.291 30.593 30.300 0.004 0.000 0.945 117 R HN 0.231 nan 8.270 nan 0.000 0.479 118 V N 0.584 120.508 119.914 0.016 0.000 2.409 118 V HA 0.786 4.906 4.120 0.000 0.000 0.290 118 V C -0.690 175.430 176.094 0.043 0.000 1.017 118 V CA -0.820 61.496 62.300 0.026 0.000 0.841 118 V CB 1.281 33.120 31.823 0.026 0.000 1.003 118 V HN 0.207 nan 8.190 nan 0.000 0.426 119 A N 3.340 126.200 122.820 0.066 0.000 2.566 119 A HA 0.968 5.288 4.320 0.000 0.000 0.292 119 A C -0.053 177.615 177.584 0.140 0.000 1.112 119 A CA -0.343 51.748 52.037 0.091 0.000 0.707 119 A CB 2.005 21.060 19.000 0.092 0.000 1.302 119 A HN 0.800 nan 8.150 nan 0.000 0.409 120 T N -1.703 112.920 114.554 0.116 0.000 2.902 120 T HA 0.616 4.967 4.350 0.000 0.000 0.280 120 T C -0.235 174.514 174.700 0.083 0.000 0.992 120 T CA -0.490 61.675 62.100 0.108 0.000 1.015 120 T CB 1.330 70.237 68.868 0.066 0.000 1.044 120 T HN 1.665 nan 8.240 nan 0.000 0.520 121 V N 0.836 120.747 119.914 -0.005 0.000 2.628 121 V HA 0.756 4.876 4.120 0.000 0.000 0.306 121 V C 0.184 176.210 176.094 -0.113 0.000 1.045 121 V CA -0.843 61.349 62.300 -0.180 0.000 0.905 121 V CB 1.101 32.584 31.823 -0.567 0.000 0.997 121 V HN 1.411 nan 8.190 nan 0.000 0.436 122 A N 6.381 129.137 122.820 -0.106 0.000 2.371 122 A HA 0.623 4.943 4.320 0.000 0.000 0.257 122 A C -0.151 177.392 177.584 -0.068 0.000 1.089 122 A CA -0.382 51.616 52.037 -0.066 0.000 0.794 122 A CB 0.153 19.123 19.000 -0.051 0.000 1.029 122 A HN 0.922 nan 8.150 nan 0.000 0.488 123 L N 2.971 124.170 121.223 -0.040 0.000 2.436 123 L HA 0.298 4.638 4.340 0.000 0.000 0.265 123 L C -1.634 175.223 176.870 -0.022 0.000 1.168 123 L CA -1.720 53.106 54.840 -0.023 0.000 0.815 123 L CB 0.664 42.718 42.059 -0.009 0.000 1.109 123 L HN 0.548 nan 8.230 nan 0.000 0.462 124 P HA 0.051 nan 4.420 nan 0.000 0.268 124 P C -0.672 176.622 177.300 -0.009 0.000 1.205 124 P CA -0.122 62.971 63.100 -0.012 0.000 0.771 124 P CB 0.937 32.636 31.700 -0.002 0.000 0.858 128 c N 2.608 121.199 118.600 -0.016 0.000 2.499 128 c HA 0.787 5.357 4.570 0.000 0.000 0.386 128 c C 1.400 175.476 174.090 -0.022 0.000 1.293 128 c CA 0.193 56.511 56.329 -0.018 0.000 1.884 128 c CB -0.776 41.722 42.510 -0.020 0.000 2.509 128 c HN 1.027 nan 8.230 nan 0.000 0.566 129 A N 7.099 129.903 122.820 -0.027 0.000 2.425 129 A HA 0.565 4.885 4.320 0.000 0.000 0.249 129 A C -1.313 176.250 177.584 -0.034 0.000 1.084 129 A CA -0.578 51.439 52.037 -0.033 0.000 0.781 129 A CB -0.138 18.837 19.000 -0.042 0.000 1.019 129 A HN 0.789 nan 8.150 nan 0.000 0.490 133 G N 0.373 109.137 108.800 -0.061 0.000 2.232 133 G HA2 -0.077 3.883 3.960 0.000 0.000 0.226 133 G HA3 -0.077 3.883 3.960 0.000 0.000 0.226 133 G C 0.490 175.357 174.900 -0.056 0.000 0.996 133 G CA 0.530 45.597 45.100 -0.055 0.000 0.626 133 G HN 1.713 nan 8.290 nan 0.000 0.509 134 T N 3.159 117.677 114.554 -0.059 0.000 2.853 134 T HA 0.416 4.766 4.350 0.000 0.000 0.298 134 T C 0.301 174.960 174.700 -0.069 0.000 0.978 134 T CA 0.211 62.278 62.100 -0.055 0.000 1.152 134 T CB 1.282 70.117 68.868 -0.055 0.000 0.914 134 T HN 0.244 nan 8.240 nan 0.000 0.539 135 Q N 1.770 121.540 119.800 -0.049 0.000 2.304 135 Q HA 0.333 4.673 4.340 0.000 0.000 0.260 135 Q C -0.380 175.592 176.000 -0.047 0.000 0.965 135 Q CA -0.036 55.740 55.803 -0.045 0.000 0.898 135 Q CB 0.859 29.589 28.738 -0.013 0.000 1.196 135 Q HN 0.778 nan 8.270 nan 0.000 0.402 136 c N 1.924 120.487 118.600 -0.061 0.000 3.108 136 c HA 0.676 5.246 4.570 0.000 0.000 0.321 136 c C -0.643 173.430 174.090 -0.029 0.000 1.357 136 c CA -0.915 55.378 56.329 -0.061 0.000 1.562 136 c CB 1.398 43.838 42.510 -0.117 0.000 2.003 136 c HN 0.758 nan 8.230 nan 0.000 0.460 137 L N 1.752 122.966 121.223 -0.016 0.000 2.349 137 L HA 0.750 5.090 4.340 0.000 0.000 0.278 137 L C -0.934 175.931 176.870 -0.009 0.000 0.996 137 L CA -0.109 54.739 54.840 0.013 0.000 0.825 137 L CB 0.602 42.696 42.059 0.058 0.000 1.243 137 L HN 0.595 nan 8.230 nan 0.000 0.412 138 I N 3.875 124.427 120.570 -0.031 0.000 2.493 138 I HA 0.693 4.864 4.170 0.000 0.000 0.298 138 I C -0.268 175.811 176.117 -0.063 0.000 0.998 138 I CA -0.403 60.881 61.300 -0.026 0.000 1.137 138 I CB 2.065 40.059 38.000 -0.010 0.000 1.310 138 I HN 0.748 nan 8.210 nan 0.000 0.445 139 S N 2.930 118.593 115.700 -0.063 0.000 2.579 139 S HA 1.001 5.471 4.470 0.000 0.000 0.272 139 S C -0.573 173.914 174.600 -0.188 0.000 1.141 139 S CA -0.714 57.379 58.200 -0.178 0.000 0.843 139 S CB 2.435 65.493 63.200 -0.236 0.000 1.122 139 S HN 1.163 nan 8.310 nan 0.000 0.468 140 G N -0.308 108.289 108.800 -0.339 0.000 2.316 140 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 140 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 140 G C -1.459 173.214 174.900 -0.378 0.000 1.399 140 G CA -0.798 44.129 45.100 -0.290 0.000 0.833 140 G HN 0.642 nan 8.290 nan 0.000 0.565 141 W N 1.269 122.505 121.300 -0.106 0.000 3.067 141 W HA 0.400 5.060 4.660 0.000 0.000 0.417 141 W C 1.043 177.522 176.519 -0.066 0.000 1.029 141 W CA -0.140 57.089 57.345 -0.193 0.000 1.992 141 W CB 0.890 30.046 29.460 -0.507 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.193 110.104 108.800 0.184 0.000 2.653 142 G HA2 -0.055 3.905 3.960 0.000 0.000 0.265 142 G HA3 -0.055 3.905 3.960 0.000 0.000 0.265 142 G C 0.050 175.021 174.900 0.118 0.000 1.237 142 G CA -0.402 44.807 45.100 0.181 0.000 0.946 142 G HN -0.012 nan 8.290 nan 0.000 0.522 143 N N -1.031 117.736 118.700 0.112 0.000 2.353 143 N HA -0.008 4.732 4.740 0.000 0.000 0.248 143 N C 1.458 177.005 175.510 0.061 0.000 1.240 143 N CA 0.885 53.984 53.050 0.082 0.000 0.862 143 N CB 0.866 39.401 38.487 0.081 0.000 1.086 143 N HN 0.475 nan 8.380 nan 0.000 0.453 144 T N 0.146 114.728 114.554 0.046 0.000 3.054 144 T HA 0.296 4.646 4.350 0.000 0.000 0.255 144 T C 0.558 175.278 174.700 0.033 0.000 1.035 144 T CA -0.155 61.965 62.100 0.033 0.000 0.941 144 T CB -0.266 68.615 68.868 0.022 0.000 1.026 144 T HN 0.265 nan 8.240 nan 0.000 0.533 145 L N 0.780 122.027 121.223 0.039 0.000 2.342 145 L HA 0.565 4.905 4.340 0.000 0.000 0.271 145 L C 1.401 178.297 176.870 0.043 0.000 1.008 145 L CA -0.847 54.015 54.840 0.036 0.000 0.818 145 L CB 2.009 44.087 42.059 0.032 0.000 1.296 145 L HN 0.024 nan 8.230 nan 0.000 0.427 146 S N 0.229 115.953 115.700 0.041 0.000 2.414 146 S HA 0.079 4.549 4.470 0.000 0.000 0.227 146 S C 0.605 175.231 174.600 0.045 0.000 1.022 146 S CA 0.435 58.664 58.200 0.047 0.000 0.958 146 S CB 0.193 63.419 63.200 0.044 0.000 0.797 146 S HN 0.630 nan 8.310 nan 0.000 0.493 147 S N 0.580 116.301 115.700 0.036 0.000 2.659 147 S HA 0.692 5.162 4.470 0.000 0.000 0.312 147 S C -0.069 174.548 174.600 0.029 0.000 1.114 147 S CA -0.212 58.007 58.200 0.032 0.000 1.063 147 S CB 1.187 64.403 63.200 0.026 0.000 0.996 147 S HN 0.894 nan 8.310 nan 0.000 0.478 148 G N 1.401 110.219 108.800 0.030 0.000 2.566 148 G HA2 0.023 3.983 3.960 0.000 0.000 0.599 148 G HA3 0.023 3.983 3.960 0.000 0.000 0.599 148 G C -1.550 173.369 174.900 0.031 0.000 1.292 148 G CA -0.665 44.451 45.100 0.027 0.000 0.922 148 G HN 0.997 nan 8.290 nan 0.000 0.514 149 V N 0.877 120.808 119.914 0.028 0.000 2.577 149 V HA 0.714 4.834 4.120 0.000 0.000 0.303 149 V C 0.064 176.175 176.094 0.028 0.000 1.042 149 V CA -0.375 61.944 62.300 0.031 0.000 0.872 149 V CB 1.815 33.655 31.823 0.028 0.000 0.998 149 V HN 0.964 nan 8.190 nan 0.000 0.423 150 N N 3.099 121.820 118.700 0.034 0.000 2.607 150 N HA 0.316 5.056 4.740 0.000 0.000 0.271 150 N C -0.944 174.590 175.510 0.040 0.000 1.142 150 N CA -0.411 52.658 53.050 0.031 0.000 0.810 150 N CB 1.417 39.920 38.487 0.027 0.000 1.306 150 N HN 0.741 nan 8.380 nan 0.000 0.536 151 E N 3.561 123.786 120.200 0.042 0.000 2.130 151 E HA 0.253 4.603 4.350 0.000 0.000 0.284 151 E C -2.060 174.570 176.600 0.050 0.000 1.018 151 E CA -1.603 54.831 56.400 0.057 0.000 0.817 151 E CB 1.202 30.937 29.700 0.058 0.000 1.078 151 E HN 0.428 nan 8.360 nan 0.000 0.396 152 P HA 0.084 nan 4.420 nan 0.000 0.278 152 P C -0.413 176.940 177.300 0.089 0.000 1.238 152 P CA -0.253 62.883 63.100 0.060 0.000 0.794 152 P CB 1.375 33.102 31.700 0.045 0.000 0.955 153 D N 0.799 121.229 120.400 0.050 0.000 2.162 153 D HA 0.047 4.687 4.640 0.000 0.000 0.205 153 D C 0.813 177.164 176.300 0.085 0.000 0.964 153 D CA 1.000 55.017 54.000 0.028 0.000 0.847 153 D CB 0.171 40.969 40.800 -0.005 0.000 0.988 153 D HN 0.328 nan 8.370 nan 0.000 0.480 154 L N 1.483 122.717 121.223 0.018 0.000 2.334 154 L HA 0.237 4.577 4.340 0.000 0.000 0.277 154 L C 0.076 176.849 176.870 -0.162 0.000 1.075 154 L CA -1.073 53.680 54.840 -0.144 0.000 0.804 154 L CB 1.298 43.194 42.059 -0.272 0.000 1.174 154 L HN -0.081 nan 8.230 nan 0.000 0.438 155 L N 3.115 124.118 121.223 -0.367 0.000 2.540 155 L HA 0.018 4.358 4.340 0.000 0.000 0.276 155 L C -0.041 176.541 176.870 -0.479 0.000 1.212 155 L CA 0.766 55.101 54.840 -0.842 0.000 0.893 155 L CB 0.101 41.679 42.059 -0.801 0.000 1.138 155 L HN 0.506 nan 8.230 nan 0.000 0.491 156 Q N 4.156 123.659 119.800 -0.495 0.000 2.266 156 Q HA 0.420 4.760 4.340 0.000 0.000 0.261 156 Q C -0.916 174.838 176.000 -0.410 0.000 0.985 156 Q CA -0.374 55.218 55.803 -0.352 0.000 0.873 156 Q CB 1.902 30.494 28.738 -0.242 0.000 1.306 156 Q HN 0.725 nan 8.270 nan 0.000 0.447 157 c N 1.810 120.069 118.600 -0.568 0.000 2.614 157 c HA 0.797 5.367 4.570 0.000 0.000 0.320 157 c C -0.775 172.880 174.090 -0.725 0.000 1.200 157 c CA -0.582 55.336 56.329 -0.686 0.000 1.700 157 c CB 1.501 43.489 42.510 -0.870 0.000 2.275 157 c HN 0.759 nan 8.230 nan 0.000 0.492 158 L N 2.832 123.855 121.223 -0.333 0.000 2.543 158 L HA 0.487 4.827 4.340 0.000 0.000 0.265 158 L C -1.470 175.445 176.870 0.075 0.000 0.945 158 L CA 0.156 54.955 54.840 -0.068 0.000 0.869 158 L CB 1.638 43.696 42.059 -0.000 0.000 1.294 158 L HN 0.623 nan 8.230 nan 0.000 0.405 159 D N 4.960 125.489 120.400 0.214 0.000 2.280 159 D HA 0.705 5.345 4.640 0.000 0.000 0.243 159 D C -0.576 175.845 176.300 0.202 0.000 1.129 159 D CA 0.139 54.248 54.000 0.181 0.000 0.848 159 D CB 1.995 42.918 40.800 0.205 0.000 1.107 159 D HN 0.739 nan 8.370 nan 0.000 0.471 160 A N 3.759 126.611 122.820 0.053 0.000 2.594 160 A HA 0.698 5.018 4.320 0.000 0.000 0.295 160 A C -2.906 174.545 177.584 -0.221 0.000 1.071 160 A CA -1.259 50.705 52.037 -0.121 0.000 0.685 160 A CB 2.615 21.510 19.000 -0.175 0.000 1.285 160 A HN 0.261 nan 8.150 nan 0.000 0.405 161 P HA 0.540 nan 4.420 nan 0.000 0.287 161 P C -1.014 176.135 177.300 -0.251 0.000 1.279 161 P CA -0.518 62.438 63.100 -0.240 0.000 0.867 161 P CB 1.102 32.680 31.700 -0.204 0.000 1.127 162 L N 1.975 123.089 121.223 -0.181 0.000 2.410 162 L HA 0.189 4.529 4.340 0.000 0.000 0.273 162 L C 0.660 177.452 176.870 -0.131 0.000 1.152 162 L CA 0.286 55.031 54.840 -0.158 0.000 0.855 162 L CB -0.686 41.302 42.059 -0.118 0.000 1.129 162 L HN 0.264 nan 8.230 nan 0.000 0.463 163 L N 5.241 126.393 121.223 -0.117 0.000 2.399 163 L HA 0.446 4.786 4.340 0.000 0.000 0.265 163 L C -1.919 174.920 176.870 -0.052 0.000 1.089 163 L CA -1.976 52.813 54.840 -0.085 0.000 0.802 163 L CB 0.693 42.707 42.059 -0.075 0.000 1.180 163 L HN 0.452 nan 8.230 nan 0.000 0.454 164 P HA 0.013 nan 4.420 nan 0.000 0.268 164 P C -0.104 177.188 177.300 -0.013 0.000 1.205 164 P CA -0.180 62.907 63.100 -0.023 0.000 0.771 164 P CB 0.677 32.368 31.700 -0.016 0.000 0.858 165 Q N 3.525 123.320 119.800 -0.008 0.000 2.181 165 Q HA -0.206 4.134 4.340 0.000 0.000 0.205 165 Q C 1.941 177.949 176.000 0.012 0.000 0.980 165 Q CA 2.309 58.113 55.803 0.002 0.000 0.862 165 Q CB -1.011 27.728 28.738 0.002 0.000 0.905 165 Q HN 0.557 nan 8.270 nan 0.000 0.429 166 A N 0.295 123.121 122.820 0.009 0.000 1.933 166 A HA -0.194 4.126 4.320 0.000 0.000 0.218 166 A C 1.750 179.345 177.584 0.018 0.000 1.175 166 A CA 1.799 53.845 52.037 0.014 0.000 0.628 166 A CB -0.556 18.450 19.000 0.009 0.000 0.814 166 A HN 0.409 nan 8.150 nan 0.000 0.444 167 D N -0.942 119.466 120.400 0.012 0.000 2.183 167 D HA -0.095 4.545 4.640 0.000 0.000 0.203 167 D C 1.946 178.264 176.300 0.029 0.000 0.969 167 D CA 1.098 55.106 54.000 0.013 0.000 0.842 167 D CB -0.496 40.306 40.800 0.003 0.000 0.957 167 D HN 0.447 nan 8.370 nan 0.000 0.484 168 c N 1.329 119.951 118.600 0.038 0.000 2.432 168 c HA -0.106 4.464 4.570 0.000 0.000 0.277 168 c C 2.517 176.682 174.090 0.125 0.000 1.249 168 c CA 0.840 57.215 56.329 0.076 0.000 1.725 168 c CB -0.762 41.769 42.510 0.034 0.000 2.028 168 c HN 0.323 nan 8.230 nan 0.000 0.477 169 E N 0.486 120.737 120.200 0.085 0.000 2.110 169 E HA -0.143 4.207 4.350 0.000 0.000 0.193 169 E C 2.298 178.951 176.600 0.088 0.000 0.988 169 E CA 1.282 57.741 56.400 0.097 0.000 0.804 169 E CB -0.273 29.466 29.700 0.065 0.000 0.745 169 E HN 0.744 nan 8.360 nan 0.000 0.458 170 A N 0.888 123.740 122.820 0.053 0.000 2.015 170 A HA -0.101 4.219 4.320 0.000 0.000 0.219 170 A C 2.270 179.854 177.584 0.000 0.000 1.163 170 A CA 1.195 53.249 52.037 0.029 0.000 0.646 170 A CB -0.128 18.881 19.000 0.015 0.000 0.806 170 A HN 0.074 nan 8.150 nan 0.000 0.448 171 S N -1.900 113.789 115.700 -0.019 0.000 2.414 171 S HA 0.051 4.521 4.470 0.000 0.000 0.227 171 S C -0.113 174.264 174.600 -0.370 0.000 1.022 171 S CA 0.585 58.669 58.200 -0.193 0.000 0.958 171 S CB -0.217 62.849 63.200 -0.223 0.000 0.797 171 S HN 0.618 nan 8.310 nan 0.000 0.493 172 Y N 0.916 121.234 120.300 0.029 0.000 2.658 172 Y HA 0.377 4.927 4.550 0.000 0.000 0.362 172 Y C -2.895 173.072 175.900 0.112 0.000 1.017 172 Y CA -2.865 55.285 58.100 0.083 0.000 1.134 172 Y CB 0.139 38.620 38.460 0.035 0.000 1.144 172 Y HN 0.008 nan 8.280 nan 0.000 0.655 173 P HA -0.027 nan 4.420 nan 0.000 0.257 173 P C 1.018 178.408 177.300 0.151 0.000 1.162 173 P CA 1.743 64.927 63.100 0.139 0.000 0.762 173 P CB 0.432 32.192 31.700 0.099 0.000 0.753 174 G N 3.151 112.024 108.800 0.121 0.000 2.180 174 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 174 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 174 G C 0.953 175.922 174.900 0.115 0.000 0.989 174 G CA 0.146 45.306 45.100 0.099 0.000 0.692 174 G HN 0.499 nan 8.290 nan 0.000 0.526 175 K N -0.708 119.798 120.400 0.177 0.000 2.373 175 K HA 0.321 4.641 4.320 0.000 0.000 0.200 175 K C 0.841 177.569 176.600 0.214 0.000 1.054 175 K CA 0.002 56.404 56.287 0.192 0.000 1.065 175 K CB 0.908 33.603 32.500 0.325 0.000 0.886 175 K HN 0.398 nan 8.250 nan 0.000 0.546 176 I N 3.026 123.705 120.570 0.182 0.000 2.331 176 I HA 0.111 4.281 4.170 0.000 0.000 0.292 176 I C 0.917 177.090 176.117 0.094 0.000 0.998 176 I CA -0.258 61.128 61.300 0.144 0.000 1.267 176 I CB 0.935 38.996 38.000 0.101 0.000 1.386 176 I HN -0.005 nan 8.210 nan 0.000 0.476 177 T N 0.867 115.474 114.554 0.089 0.000 2.937 177 T HA 0.329 4.679 4.350 0.000 0.000 0.283 177 T C 0.718 175.443 174.700 0.041 0.000 1.012 177 T CA -0.677 61.455 62.100 0.054 0.000 0.997 177 T CB 1.690 70.586 68.868 0.046 0.000 1.136 177 T HN 0.475 nan 8.240 nan 0.000 0.551 178 D N 0.517 120.928 120.400 0.018 0.000 2.378 178 D HA -0.045 4.595 4.640 0.000 0.000 0.222 178 D C 0.799 177.099 176.300 -0.000 0.000 0.980 178 D CA 0.588 54.589 54.000 0.002 0.000 0.907 178 D CB -0.052 40.737 40.800 -0.018 0.000 0.899 178 D HN 0.452 nan 8.370 nan 0.000 0.527 179 N N 0.032 118.747 118.700 0.026 0.000 2.268 179 N HA 0.121 4.861 4.740 0.000 0.000 0.204 179 N C 0.169 175.753 175.510 0.124 0.000 1.124 179 N CA 0.158 53.247 53.050 0.066 0.000 0.838 179 N CB 0.750 39.304 38.487 0.112 0.000 0.994 179 N HN 0.251 nan 8.380 nan 0.000 0.489 180 M N -0.049 119.603 119.600 0.086 0.000 2.591 180 M HA 0.456 4.936 4.480 0.000 0.000 0.306 180 M C -0.958 175.365 176.300 0.037 0.000 1.190 180 M CA -0.873 54.475 55.300 0.080 0.000 0.889 180 M CB 3.478 36.129 32.600 0.086 0.000 1.728 180 M HN -0.318 nan 8.290 nan 0.000 0.458 181 V N 0.884 120.815 119.914 0.028 0.000 2.932 181 V HA 0.531 4.652 4.120 0.000 0.000 0.307 181 V C -1.515 174.589 176.094 0.015 0.000 1.147 181 V CA -0.512 61.794 62.300 0.009 0.000 0.951 181 V CB 2.110 33.936 31.823 0.005 0.000 1.031 181 V HN 1.053 nan 8.190 nan 0.000 0.426 182 c N 5.013 123.602 118.600 -0.017 0.000 2.401 182 c HA 0.753 5.324 4.570 0.000 0.000 0.365 182 c C 0.050 174.119 174.090 -0.034 0.000 1.250 182 c CA -0.442 55.887 56.329 -0.000 0.000 2.131 182 c CB 0.889 43.390 42.510 -0.015 0.000 2.445 182 c HN 0.685 nan 8.230 nan 0.000 0.550 183 V N 4.351 124.255 119.914 -0.016 0.000 2.439 183 V HA 0.311 4.431 4.120 0.000 0.000 0.277 183 V C -0.798 175.212 176.094 -0.140 0.000 1.008 183 V CA -0.245 61.922 62.300 -0.220 0.000 0.846 183 V CB 0.078 31.531 31.823 -0.617 0.000 1.031 183 V HN 0.684 nan 8.190 nan 0.000 0.441 184 F N 3.537 123.502 119.950 0.025 0.000 2.404 184 F HA 0.447 4.974 4.527 0.000 0.000 0.345 184 F C 1.312 177.123 175.800 0.018 0.000 1.110 184 F CA -0.738 57.273 58.000 0.018 0.000 1.130 184 F CB 1.091 40.102 39.000 0.018 0.000 1.129 184 F HN 0.267 nan 8.300 nan 0.000 0.500 185 L N 1.576 122.890 121.223 0.152 0.000 2.362 185 L HA -0.131 4.209 4.340 0.000 0.000 0.219 185 L C 1.343 178.269 176.870 0.094 0.000 1.134 185 L CA 1.100 55.994 54.840 0.090 0.000 0.807 185 L CB -0.431 41.658 42.059 0.052 0.000 0.927 185 L HN 0.641 nan 8.230 nan 0.000 0.447 186 E N 0.129 120.407 120.200 0.129 0.000 2.478 186 E HA 0.197 4.547 4.350 0.000 0.000 0.194 186 E C 0.856 177.498 176.600 0.070 0.000 1.045 186 E CA 0.466 56.913 56.400 0.079 0.000 0.868 186 E CB 0.068 29.804 29.700 0.060 0.000 0.885 186 E HN 0.315 nan 8.360 nan 0.000 0.505 187 G N 2.084 110.953 108.800 0.114 0.000 3.285 187 G HA2 -0.281 3.679 3.960 0.000 0.000 0.685 187 G HA3 -0.281 3.679 3.960 0.000 0.000 0.685 187 G C -0.800 174.127 174.900 0.045 0.000 0.938 187 G CA -0.328 44.828 45.100 0.095 0.000 0.778 187 G HN 0.153 nan 8.290 nan 0.000 0.515 188 K N 0.591 121.005 120.400 0.024 0.000 7.008 188 K HA -0.048 4.272 4.320 0.000 0.000 0.643 188 K C -0.191 176.535 176.600 0.210 0.000 2.544 188 K CA 1.733 58.070 56.287 0.083 0.000 1.902 188 K CB -0.023 32.476 32.500 -0.001 0.000 1.909 188 K HN 1.100 nan 8.250 nan 0.000 0.285 189 D N -0.355 120.142 120.400 0.161 0.000 2.755 189 D HA 0.221 4.861 4.640 0.000 0.000 0.277 189 D C -1.191 175.188 176.300 0.132 0.000 1.261 189 D CA 0.082 54.183 54.000 0.168 0.000 0.759 189 D CB 1.183 42.068 40.800 0.141 0.000 1.279 189 D HN 0.356 nan 8.370 nan 0.000 0.420 190 S N -0.380 115.406 115.700 0.144 0.000 2.652 190 S HA 0.776 5.246 4.470 0.000 0.000 0.270 190 S C 0.066 174.714 174.600 0.080 0.000 1.243 190 S CA -0.489 57.779 58.200 0.113 0.000 0.999 190 S CB 1.538 64.824 63.200 0.143 0.000 0.973 190 S HN 0.681 nan 8.310 nan 0.000 0.544 191 c N 0.054 118.703 118.600 0.083 0.000 3.335 191 c HA 0.543 5.113 4.570 0.000 0.000 0.356 191 c C -1.222 172.935 174.090 0.112 0.000 1.570 191 c CA -0.521 55.862 56.329 0.090 0.000 1.271 191 c CB 1.048 43.610 42.510 0.086 0.000 1.873 191 c HN 0.998 nan 8.230 nan 0.000 0.439 192 Q N 0.711 120.583 119.800 0.121 0.000 2.269 192 Q HA 0.413 4.753 4.340 0.000 0.000 0.300 192 Q C 0.899 177.001 176.000 0.170 0.000 1.070 192 Q CA 2.038 57.928 55.803 0.145 0.000 0.957 192 Q CB 0.122 28.939 28.738 0.131 0.000 1.131 192 Q HN 1.415 nan 8.270 nan 0.000 0.377 193 G N 2.645 111.564 108.800 0.200 0.000 2.231 193 G HA2 -0.195 3.765 3.960 0.000 0.000 0.206 193 G HA3 -0.195 3.765 3.960 0.000 0.000 0.206 193 G C 0.437 175.517 174.900 0.301 0.000 0.996 193 G CA 0.080 45.340 45.100 0.266 0.000 0.645 193 G HN 0.607 nan 8.290 nan 0.000 0.498 194 D N 0.968 121.490 120.400 0.204 0.000 2.366 194 D HA 0.398 5.038 4.640 0.000 0.000 0.205 194 D C 1.779 178.156 176.300 0.128 0.000 1.022 194 D CA 0.822 54.922 54.000 0.168 0.000 0.868 194 D CB 0.146 41.019 40.800 0.121 0.000 0.953 194 D HN 0.810 nan 8.370 nan 0.000 0.514 195 A N 0.158 123.052 122.820 0.123 0.000 2.587 195 A HA 0.350 4.670 4.320 0.000 0.000 0.233 195 A C 1.631 179.209 177.584 -0.011 0.000 1.049 195 A CA 1.126 53.215 52.037 0.087 0.000 0.754 195 A CB -0.071 19.036 19.000 0.178 0.000 0.977 195 A HN 0.390 nan 8.150 nan 0.000 0.509 196 G N 1.281 110.067 108.800 -0.023 0.000 2.253 196 G HA2 -0.022 3.938 3.960 0.000 0.000 0.251 196 G HA3 -0.022 3.938 3.960 0.000 0.000 0.251 196 G C 1.107 176.027 174.900 0.033 0.000 0.998 196 G CA 0.589 45.665 45.100 -0.040 0.000 0.621 196 G HN 2.109 nan 8.290 nan 0.000 0.524 197 G N 1.144 109.987 108.800 0.072 0.000 2.667 197 G HA2 0.521 4.481 3.960 0.000 0.000 0.250 197 G HA3 0.521 4.481 3.960 0.000 0.000 0.250 197 G C -1.737 173.236 174.900 0.122 0.000 1.212 197 G CA 0.037 45.199 45.100 0.102 0.000 0.874 197 G HN 0.419 nan 8.290 nan 0.000 0.561 198 P HA 0.349 nan 4.420 nan 0.000 0.286 198 P C -0.884 176.465 177.300 0.083 0.000 1.261 198 P CA -0.454 62.719 63.100 0.120 0.000 0.821 198 P CB 1.982 33.803 31.700 0.201 0.000 1.013 199 V N 3.403 123.327 119.914 0.016 0.000 2.380 199 V HA 0.214 4.334 4.120 0.000 0.000 0.286 199 V C 0.112 176.161 176.094 -0.075 0.000 1.015 199 V CA -0.625 61.630 62.300 -0.074 0.000 0.834 199 V CB 1.821 33.519 31.823 -0.208 0.000 1.009 199 V HN 0.274 nan 8.190 nan 0.000 0.428 200 V N 4.079 123.959 119.914 -0.057 0.000 2.417 200 V HA 0.493 4.613 4.120 0.000 0.000 0.291 200 V C -0.242 175.815 176.094 -0.062 0.000 1.024 200 V CA -0.373 61.876 62.300 -0.085 0.000 0.861 200 V CB 1.761 33.515 31.823 -0.115 0.000 0.985 200 V HN 0.963 nan 8.190 nan 0.000 0.436 201 c N 4.554 123.112 118.600 -0.070 0.000 2.364 201 c HA 0.497 5.067 4.570 0.000 0.000 0.324 201 c C 0.565 174.628 174.090 -0.045 0.000 1.234 201 c CA -1.165 55.131 56.329 -0.054 0.000 1.417 201 c CB 0.472 42.944 42.510 -0.064 0.000 2.101 201 c HN 0.968 nan 8.230 nan 0.000 0.466 202 N N 1.772 120.455 118.700 -0.029 0.000 2.727 202 N HA -0.198 4.542 4.740 0.000 0.000 0.249 202 N C 1.061 176.553 175.510 -0.029 0.000 1.048 202 N CA 1.733 54.769 53.050 -0.023 0.000 0.714 202 N CB -1.180 37.292 38.487 -0.023 0.000 0.959 202 N HN 1.682 nan 8.380 nan 0.000 0.544 203 G N -1.253 107.526 108.800 -0.035 0.000 2.162 203 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 203 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 203 G C 0.004 174.848 174.900 -0.092 0.000 0.976 203 G CA 1.042 46.110 45.100 -0.053 0.000 0.655 203 G HN 0.618 nan 8.290 nan 0.000 0.533 210 Q N 2.292 122.063 119.800 -0.048 0.000 2.392 210 Q HA 0.507 4.847 4.340 0.000 0.000 0.219 210 Q C 0.585 176.584 176.000 -0.002 0.000 0.895 210 Q CA 0.814 56.602 55.803 -0.026 0.000 0.929 210 Q CB 1.802 30.509 28.738 -0.052 0.000 1.077 210 Q HN 0.766 nan 8.270 nan 0.000 0.532 211 G N 0.108 108.905 108.800 -0.006 0.000 2.690 211 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 211 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 211 G C -1.312 173.656 174.900 0.115 0.000 1.403 211 G CA -0.385 44.747 45.100 0.054 0.000 0.864 211 G HN -0.048 nan 8.290 nan 0.000 0.480 212 I N 1.188 121.875 120.570 0.195 0.000 2.466 212 I HA 0.273 4.444 4.170 0.000 0.000 0.289 212 I C 0.397 176.664 176.117 0.251 0.000 1.026 212 I CA -0.961 60.445 61.300 0.178 0.000 1.078 212 I CB 1.472 39.526 38.000 0.089 0.000 1.249 212 I HN 0.181 nan 8.210 nan 0.000 0.429 213 V N 5.517 125.574 119.914 0.239 0.000 2.557 213 V HA 0.045 4.165 4.120 0.000 0.000 0.301 213 V C 1.068 177.153 176.094 -0.015 0.000 1.026 213 V CA 0.758 63.078 62.300 0.033 0.000 1.137 213 V CB 0.692 32.569 31.823 0.090 0.000 0.917 213 V HN 1.027 nan 8.190 nan 0.000 0.484 214 S N 4.873 120.477 115.700 -0.159 0.000 3.414 214 S HA 0.380 4.850 4.470 0.000 0.000 0.193 214 S C -0.071 174.645 174.600 0.193 0.000 0.825 214 S CA -0.006 58.283 58.200 0.148 0.000 0.837 214 S CB 0.555 63.878 63.200 0.205 0.000 0.940 214 S HN 0.870 nan 8.310 nan 0.000 0.639 215 W N 0.348 121.515 121.300 -0.222 0.000 3.018 215 W HA 0.690 5.350 4.660 0.000 0.000 0.382 215 W C -0.434 175.929 176.519 -0.260 0.000 1.161 215 W CA -0.494 56.726 57.345 -0.208 0.000 1.144 215 W CB 0.378 29.720 29.460 -0.197 0.000 1.499 215 W HN 0.725 nan 8.180 nan 0.000 0.596 216 G N -0.227 108.631 108.800 0.097 0.000 2.355 216 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 216 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 216 G C -2.451 172.656 174.900 0.345 0.000 1.507 216 G CA -0.927 44.120 45.100 -0.089 0.000 0.823 216 G HN 0.426 nan 8.290 nan 0.000 0.569 220 c N 0.807 119.477 118.600 0.115 0.000 3.206 220 c HA 0.776 5.346 4.570 0.000 0.000 0.206 220 c C -0.392 173.752 174.090 0.090 0.000 1.836 220 c CA -0.336 56.053 56.329 0.099 0.000 1.382 220 c CB -2.216 40.346 42.510 0.087 0.000 2.405 220 c HN 0.581 nan 8.230 nan 0.000 0.516 221 L N -0.006 121.267 121.223 0.083 0.000 3.490 221 L HA 0.208 4.549 4.340 0.000 0.000 0.238 221 L C -2.920 173.985 176.870 0.058 0.000 0.998 221 L CA -0.963 53.917 54.840 0.068 0.000 1.044 221 L CB 1.427 43.532 42.059 0.077 0.000 1.618 221 L HN -0.077 nan 8.230 nan 0.000 0.438 222 P HA 0.127 nan 4.420 nan 0.000 0.266 222 P C 0.018 177.326 177.300 0.014 0.000 1.195 222 P CA 0.523 63.644 63.100 0.035 0.000 0.768 222 P CB 0.480 32.196 31.700 0.026 0.000 0.838 223 D N 1.246 121.649 120.400 0.005 0.000 3.079 223 D HA -0.201 4.440 4.640 0.000 0.000 0.214 223 D C -0.747 175.481 176.300 -0.120 0.000 1.145 223 D CA 1.283 55.259 54.000 -0.041 0.000 0.958 223 D CB -1.993 38.781 40.800 -0.043 0.000 1.117 223 D HN 0.465 nan 8.370 nan 0.000 0.416 224 N N 0.232 118.891 118.700 -0.069 0.000 2.733 224 N HA 0.273 5.013 4.740 0.000 0.000 0.271 224 N C -2.730 172.827 175.510 0.079 0.000 1.720 224 N CA -0.942 52.040 53.050 -0.113 0.000 0.803 224 N CB 1.562 40.038 38.487 -0.020 0.000 1.208 224 N HN 0.116 nan 8.380 nan 0.000 0.498 225 P HA 0.146 nan 4.420 nan 0.000 0.272 225 P C 0.509 177.858 177.300 0.082 0.000 1.240 225 P CA -0.120 63.048 63.100 0.114 0.000 0.791 225 P CB 0.737 32.486 31.700 0.081 0.000 0.978 226 G N 0.131 108.964 108.800 0.054 0.000 2.491 226 G HA2 0.374 4.334 3.960 0.000 0.000 0.242 226 G HA3 0.374 4.334 3.960 0.000 0.000 0.242 226 G C -0.464 174.258 174.900 -0.296 0.000 1.266 226 G CA -0.358 44.654 45.100 -0.148 0.000 0.844 226 G HN 0.349 nan 8.290 nan 0.000 0.571 227 V N 1.892 121.310 119.914 -0.828 0.000 2.483 227 V HA 0.503 4.623 4.120 0.000 0.000 0.295 227 V C -0.881 174.746 176.094 -0.779 0.000 1.035 227 V CA -0.590 61.194 62.300 -0.860 0.000 0.896 227 V CB 1.058 31.821 31.823 -1.766 0.000 0.986 227 V HN 0.622 nan 8.190 nan 0.000 0.447 228 Y N 0.471 120.614 120.300 -0.262 0.000 2.536 228 Y HA 0.493 5.043 4.550 0.000 0.000 0.347 228 Y C 0.682 176.570 175.900 -0.020 0.000 1.000 228 Y CA -0.998 57.041 58.100 -0.101 0.000 1.051 228 Y CB 1.761 40.177 38.460 -0.073 0.000 1.259 228 Y HN 0.524 nan 8.280 nan 0.000 0.468 229 T N 2.301 116.958 114.554 0.172 0.000 2.870 229 T HA 0.075 4.425 4.350 0.000 0.000 0.300 229 T C 0.045 174.854 174.700 0.180 0.000 0.989 229 T CA -0.478 61.717 62.100 0.159 0.000 1.139 229 T CB 0.117 69.036 68.868 0.085 0.000 0.920 229 T HN 0.371 nan 8.240 nan 0.000 0.537 230 K N 3.975 124.499 120.400 0.206 0.000 2.171 230 K HA 0.188 4.508 4.320 0.000 0.000 0.274 230 K C 1.064 177.813 176.600 0.249 0.000 1.110 230 K CA -0.330 56.055 56.287 0.164 0.000 0.952 230 K CB -0.093 32.465 32.500 0.097 0.000 1.309 230 K HN 0.391 nan 8.250 nan 0.000 0.414 231 V N 3.307 123.347 119.914 0.210 0.000 2.469 231 V HA -0.353 3.767 4.120 0.000 0.000 0.251 231 V C 2.307 178.530 176.094 0.216 0.000 1.064 231 V CA 1.887 64.342 62.300 0.258 0.000 1.066 231 V CB -1.089 30.818 31.823 0.139 0.000 0.667 231 V HN 0.994 nan 8.190 nan 0.000 0.461 232 c N 0.253 118.914 118.600 0.102 0.000 2.422 232 c HA -0.058 4.512 4.570 0.000 0.000 0.286 232 c C 2.146 176.233 174.090 -0.006 0.000 1.412 232 c CA 0.560 56.915 56.329 0.043 0.000 1.786 232 c CB -1.646 40.870 42.510 0.009 0.000 1.835 232 c HN 0.576 nan 8.230 nan 0.000 0.533 233 N N -0.139 118.508 118.700 -0.088 0.000 2.467 233 N HA 0.084 4.824 4.740 0.000 0.000 0.184 233 N C 0.474 175.708 175.510 -0.462 0.000 1.106 233 N CA 0.807 53.659 53.050 -0.331 0.000 0.892 233 N CB -0.278 37.874 38.487 -0.558 0.000 0.969 233 N HN 0.772 nan 8.380 nan 0.000 0.454 234 Y N -1.273 119.087 120.300 0.100 0.000 2.557 234 Y HA 0.264 4.814 4.550 0.000 0.000 0.247 234 Y C 1.770 177.801 175.900 0.219 0.000 1.164 234 Y CA -0.293 57.930 58.100 0.205 0.000 1.218 234 Y CB 0.187 38.797 38.460 0.250 0.000 1.210 234 Y HN -0.220 nan 8.280 nan 0.000 0.529 235 V N 0.307 120.350 119.914 0.216 0.000 2.282 235 V HA -0.319 3.801 4.120 0.000 0.000 0.249 235 V C 1.765 177.921 176.094 0.104 0.000 1.057 235 V CA 2.354 64.733 62.300 0.132 0.000 1.032 235 V CB -0.229 31.632 31.823 0.063 0.000 0.645 235 V HN 0.409 nan 8.190 nan 0.000 0.447 236 D N -1.499 118.968 120.400 0.112 0.000 2.117 236 D HA -0.205 4.435 4.640 0.000 0.000 0.198 236 D C 1.769 178.135 176.300 0.111 0.000 0.982 236 D CA 1.429 55.477 54.000 0.081 0.000 0.828 236 D CB -0.254 40.591 40.800 0.075 0.000 0.967 236 D HN 0.677 nan 8.370 nan 0.000 0.464 237 W N 1.926 123.261 121.300 0.058 0.000 2.358 237 W HA -0.105 4.555 4.660 0.000 0.000 0.303 237 W C 2.063 178.584 176.519 0.004 0.000 1.208 237 W CA 1.028 58.410 57.345 0.062 0.000 1.274 237 W CB -0.435 29.139 29.460 0.191 0.000 1.138 237 W HN -0.144 nan 8.180 nan 0.000 0.515 238 I N 0.448 120.984 120.570 -0.058 0.000 2.142 238 I HA -0.378 3.792 4.170 0.000 0.000 0.240 238 I C 2.603 178.463 176.117 -0.428 0.000 1.078 238 I CA 1.850 62.942 61.300 -0.346 0.000 1.343 238 I CB -0.845 37.116 38.000 -0.064 0.000 1.046 238 I HN 0.068 nan 8.210 nan 0.000 0.405 239 Q N 0.418 120.071 119.800 -0.246 0.000 2.096 239 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 239 Q C 1.827 177.661 176.000 -0.277 0.000 0.982 239 Q CA 1.635 57.292 55.803 -0.242 0.000 0.850 239 Q CB -0.153 28.506 28.738 -0.131 0.000 0.901 239 Q HN 0.501 nan 8.270 nan 0.000 0.422 240 D N -0.261 119.990 120.400 -0.249 0.000 2.144 240 D HA -0.097 4.543 4.640 0.000 0.000 0.200 240 D C 1.853 177.961 176.300 -0.320 0.000 0.978 240 D CA 1.348 55.214 54.000 -0.223 0.000 0.833 240 D CB -0.240 40.476 40.800 -0.140 0.000 0.961 240 D HN 0.187 nan 8.370 nan 0.000 0.470 241 T N 1.192 115.430 114.554 -0.526 0.000 2.777 241 T HA -0.042 4.308 4.350 0.000 0.000 0.266 241 T C 2.245 176.598 174.700 -0.578 0.000 1.040 241 T CA 0.471 62.219 62.100 -0.587 0.000 1.141 241 T CB -0.123 68.167 68.868 -0.963 0.000 0.868 241 T HN 0.148 nan 8.240 nan 0.000 0.444 242 I N 1.319 121.415 120.570 -0.790 0.000 2.226 242 I HA -0.170 4.000 4.170 0.000 0.000 0.245 242 I C 2.863 178.730 176.117 -0.416 0.000 1.100 242 I CA 1.080 61.781 61.300 -0.998 0.000 1.374 242 I CB -0.410 36.943 38.000 -1.077 0.000 1.057 242 I HN 0.197 nan 8.210 nan 0.000 0.413 243 A N 0.444 123.087 122.820 -0.295 0.000 2.015 243 A HA 0.009 4.329 4.320 0.000 0.000 0.219 243 A C 2.306 179.839 177.584 -0.085 0.000 1.163 243 A CA 1.546 53.495 52.037 -0.146 0.000 0.646 243 A CB -0.482 18.442 19.000 -0.128 0.000 0.806 243 A HN 0.426 nan 8.150 nan 0.000 0.448 244 A N -1.040 121.717 122.820 -0.104 0.000 2.275 244 A HA 0.255 4.575 4.320 0.000 0.000 0.212 244 A C 0.710 178.301 177.584 0.011 0.000 1.201 244 A CA -0.110 51.900 52.037 -0.046 0.000 0.843 244 A CB -0.064 18.899 19.000 -0.062 0.000 0.873 244 A HN 0.492 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.737 118.700 0.061 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.161 53.050 0.186 0.000 0.885 245 N CB 0.000 38.674 38.487 0.311 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667