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 1tx6_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 0.000 176.104 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 17 V N 4.187 124.106 119.914 0.008 0.000 2.427 17 V HA 0.692 4.813 4.120 0.002 0.000 0.286 17 V C 1.113 177.216 176.094 0.015 0.000 1.034 17 V CA 0.496 62.798 62.300 0.003 0.000 0.893 17 V CB 1.361 33.193 31.823 0.014 0.000 0.982 17 V HN 1.134 nan 8.190 nan 0.000 0.452 18 G N 3.620 112.421 108.800 0.002 0.000 2.176 18 G HA2 -0.132 3.828 3.960 0.002 0.000 0.252 18 G HA3 -0.132 3.828 3.960 0.002 0.000 0.252 18 G C 0.423 175.340 174.900 0.028 0.000 1.024 18 G CA 0.289 45.390 45.100 0.002 0.000 0.755 18 G HN 1.294 nan 8.290 nan 0.000 0.507 19 G N -0.772 108.046 108.800 0.031 0.000 2.890 19 G HA2 0.927 4.888 3.960 0.002 0.000 0.189 19 G HA3 0.927 4.888 3.960 0.002 0.000 0.189 19 G C -0.451 174.525 174.900 0.127 0.000 1.342 19 G CA -0.369 44.770 45.100 0.064 0.000 1.026 19 G HN 1.407 nan 8.290 nan 0.000 0.579 20 Y N -2.911 117.371 120.300 -0.030 0.000 2.597 20 Y HA 0.668 5.218 4.550 0.001 0.000 0.340 20 Y C -0.299 175.578 175.900 -0.037 0.000 1.097 20 Y CA -1.394 56.688 58.100 -0.029 0.000 1.037 20 Y CB 0.633 39.081 38.460 -0.021 0.000 1.305 20 Y HN 0.416 nan 8.280 nan 0.000 0.463 21 T N 2.976 117.558 114.554 0.046 0.000 2.784 21 T HA 0.202 4.553 4.350 0.002 0.000 0.291 21 T C -0.078 174.638 174.700 0.026 0.000 0.942 21 T CA -0.138 61.952 62.100 -0.016 0.000 1.161 21 T CB -0.886 68.019 68.868 0.063 0.000 0.885 21 T HN 0.752 nan 8.240 nan 0.000 0.534 22 c N 3.398 121.920 118.600 -0.129 0.000 2.676 22 c HA 0.531 5.102 4.570 0.002 0.000 0.416 22 c C 1.495 175.636 174.090 0.084 0.000 1.299 22 c CA -1.332 54.963 56.329 -0.056 0.000 2.048 22 c CB -0.815 41.599 42.510 -0.159 0.000 2.713 22 c HN 0.983 nan 8.230 nan 0.000 0.624 23 A N 2.565 125.424 122.820 0.064 0.000 2.520 23 A HA 0.476 4.797 4.320 0.002 0.000 0.245 23 A C 0.806 178.299 177.584 -0.151 0.000 1.072 23 A CA 0.224 52.257 52.037 -0.007 0.000 0.761 23 A CB -0.141 18.859 19.000 -0.001 0.000 1.004 23 A HN 1.693 nan 8.150 nan 0.000 0.499 24 A N 3.907 126.474 122.820 -0.422 0.000 2.583 24 A HA 0.213 4.534 4.320 0.002 0.000 0.249 24 A C 1.019 178.402 177.584 -0.335 0.000 1.035 24 A CA 0.737 52.258 52.037 -0.862 0.000 0.777 24 A CB -0.590 17.907 19.000 -0.838 0.000 0.942 24 A HN 1.353 nan 8.150 nan 0.000 0.516 25 N N 0.661 119.237 118.700 -0.208 0.000 2.800 25 N HA -0.221 4.520 4.740 0.002 0.000 0.250 25 N C 0.954 176.410 175.510 -0.091 0.000 1.078 25 N CA 1.437 54.431 53.050 -0.094 0.000 0.804 25 N CB -1.680 36.765 38.487 -0.070 0.000 1.135 25 N HN 1.198 nan 8.380 nan 0.000 0.565 26 S N -0.743 114.898 115.700 -0.099 0.000 2.603 26 S HA 0.135 4.606 4.470 0.002 0.000 0.220 26 S C 0.815 175.347 174.600 -0.114 0.000 0.967 26 S CA 0.018 58.174 58.200 -0.073 0.000 0.920 26 S CB 0.230 63.407 63.200 -0.039 0.000 0.773 26 S HN 0.283 nan 8.310 nan 0.000 0.529 27 I N 2.577 123.023 120.570 -0.207 0.000 2.954 27 I HA 0.301 4.472 4.170 0.002 0.000 0.312 27 I C -2.032 173.788 176.117 -0.495 0.000 1.391 27 I CA -2.328 58.700 61.300 -0.452 0.000 0.906 27 I CB 0.366 38.079 38.000 -0.478 0.000 2.079 27 I HN 0.057 nan 8.210 nan 0.000 0.618 28 P HA -0.190 nan 4.420 nan 0.000 0.224 28 P C 0.977 178.237 177.300 -0.068 0.000 1.142 28 P CA 1.584 64.615 63.100 -0.116 0.000 0.778 28 P CB -0.112 31.582 31.700 -0.009 0.000 0.764 29 Y N -1.663 118.652 120.300 0.026 0.000 2.462 29 Y HA 0.419 4.969 4.550 0.001 0.000 0.261 29 Y C 1.171 177.096 175.900 0.041 0.000 1.146 29 Y CA -1.143 56.977 58.100 0.033 0.000 1.283 29 Y CB -1.236 37.240 38.460 0.027 0.000 1.090 29 Y HN -0.156 nan 8.280 nan 0.000 0.526 30 Q N 2.878 122.536 119.800 -0.236 0.000 2.297 30 Q HA 0.430 4.771 4.340 0.002 0.000 0.267 30 Q C -0.489 175.570 176.000 0.099 0.000 1.006 30 Q CA -0.394 55.371 55.803 -0.065 0.000 0.896 30 Q CB 1.129 29.729 28.738 -0.230 0.000 1.186 30 Q HN 0.356 nan 8.270 nan 0.000 0.392 31 V N 0.841 120.851 119.914 0.159 0.000 3.001 31 V HA 0.829 4.950 4.120 0.002 0.000 0.314 31 V C -0.642 175.572 176.094 0.201 0.000 1.099 31 V CA -0.816 61.570 62.300 0.143 0.000 0.989 31 V CB 2.021 33.873 31.823 0.049 0.000 1.040 31 V HN 0.711 nan 8.190 nan 0.000 0.434 32 S N 2.534 118.260 115.700 0.043 0.000 2.451 32 S HA 0.701 5.172 4.470 0.002 0.000 0.301 32 S C -0.674 173.798 174.600 -0.213 0.000 1.116 32 S CA -0.727 57.451 58.200 -0.038 0.000 1.093 32 S CB 0.631 63.639 63.200 -0.320 0.000 1.017 32 S HN 0.772 nan 8.310 nan 0.000 0.482 33 L N 5.428 126.408 121.223 -0.405 0.000 2.257 33 L HA 0.507 4.848 4.340 0.002 0.000 0.290 33 L C 0.548 176.979 176.870 -0.731 0.000 1.044 33 L CA -0.583 53.895 54.840 -0.603 0.000 0.810 33 L CB 0.832 42.361 42.059 -0.883 0.000 1.193 33 L HN 0.670 nan 8.230 nan 0.000 0.425 38 G N 1.005 109.840 108.800 0.059 0.000 3.134 38 G HA2 0.169 4.130 3.960 0.002 0.000 0.195 38 G HA3 0.169 4.130 3.960 0.002 0.000 0.195 38 G C -0.002 174.921 174.900 0.039 0.000 1.054 38 G CA 0.503 45.623 45.100 0.032 0.000 0.828 38 G HN 1.908 nan 8.290 nan 0.000 0.462 39 S N -0.883 114.855 115.700 0.064 0.000 2.625 39 S HA 0.607 5.078 4.470 0.002 0.000 0.271 39 S C -0.825 173.835 174.600 0.100 0.000 1.161 39 S CA -0.108 58.126 58.200 0.057 0.000 0.820 39 S CB 1.878 65.098 63.200 0.033 0.000 1.137 39 S HN 1.172 nan 8.310 nan 0.000 0.470 40 H N 0.680 119.720 119.070 -0.048 0.000 2.929 40 H HA 0.428 4.985 4.556 0.001 0.000 0.317 40 H C 0.306 175.649 175.328 0.025 0.000 1.031 40 H CA 0.490 56.474 56.048 -0.108 0.000 1.466 40 H CB 0.225 29.872 29.762 -0.192 0.000 1.482 40 H HN 0.646 nan 8.280 nan 0.000 0.561 41 F N 0.872 120.467 119.950 -0.591 0.000 2.856 41 F HA 0.427 4.955 4.527 0.001 0.000 0.338 41 F C -0.408 175.174 175.800 -0.363 0.000 1.005 41 F CA -0.650 57.145 58.000 -0.342 0.000 1.155 41 F CB 0.074 38.966 39.000 -0.180 0.000 1.010 41 F HN 0.442 nan 8.300 nan 0.000 0.587 42 c N 0.498 118.419 118.600 -1.132 0.000 3.321 42 c HA 0.809 5.380 4.570 0.002 0.000 0.329 42 c C 0.590 174.418 174.090 -0.437 0.000 1.394 42 c CA -0.504 55.479 56.329 -0.577 0.000 1.291 42 c CB 1.208 43.457 42.510 -0.435 0.000 1.606 42 c HN 0.678 nan 8.230 nan 0.000 0.463 43 G N -0.409 108.349 108.800 -0.069 0.000 2.601 43 G HA2 0.838 4.799 3.960 0.002 0.000 0.317 43 G HA3 0.838 4.799 3.960 0.002 0.000 0.317 43 G C -0.463 174.444 174.900 0.013 0.000 1.246 43 G CA 0.091 45.248 45.100 0.095 0.000 1.012 43 G HN 1.417 nan 8.290 nan 0.000 0.494 44 G N -1.721 107.123 108.800 0.073 0.000 2.576 44 G HA2 0.526 4.487 3.960 0.002 0.000 0.290 44 G HA3 0.526 4.487 3.960 0.002 0.000 0.290 44 G C -1.397 173.574 174.900 0.118 0.000 1.442 44 G CA -0.303 44.835 45.100 0.062 0.000 0.792 44 G HN 0.841 nan 8.290 nan 0.000 0.491 45 S N -0.579 115.198 115.700 0.127 0.000 2.532 45 S HA 0.520 4.991 4.470 0.002 0.000 0.299 45 S C -0.829 173.862 174.600 0.152 0.000 1.105 45 S CA -0.502 57.807 58.200 0.181 0.000 1.018 45 S CB 1.706 65.002 63.200 0.161 0.000 1.021 45 S HN 0.723 nan 8.310 nan 0.000 0.483 46 L N 5.043 126.372 121.223 0.177 0.000 2.315 46 L HA 0.477 4.818 4.340 0.002 0.000 0.283 46 L C 0.413 177.361 176.870 0.129 0.000 1.089 46 L CA 0.302 55.228 54.840 0.144 0.000 0.833 46 L CB 0.054 42.194 42.059 0.136 0.000 1.170 46 L HN 0.813 nan 8.230 nan 0.000 0.442 47 I N 1.190 121.832 120.570 0.120 0.000 4.227 47 I HA 0.439 4.610 4.170 0.002 0.000 0.334 47 I C 0.195 176.368 176.117 0.093 0.000 1.341 47 I CA -0.175 61.174 61.300 0.082 0.000 1.123 47 I CB 0.187 38.225 38.000 0.063 0.000 1.097 47 I HN 0.556 nan 8.210 nan 0.000 0.399 48 N N 1.140 119.925 118.700 0.142 0.000 2.598 48 N HA 0.097 4.838 4.740 0.002 0.000 0.263 48 N C 0.558 176.155 175.510 0.144 0.000 1.254 48 N CA 0.500 53.646 53.050 0.160 0.000 0.863 48 N CB 2.209 40.856 38.487 0.267 0.000 1.586 48 N HN 0.037 nan 8.380 nan 0.000 0.491 49 S N 1.017 116.783 115.700 0.110 0.000 2.469 49 S HA -0.088 4.383 4.470 0.002 0.000 0.238 49 S C 0.824 175.445 174.600 0.035 0.000 0.998 49 S CA 1.149 59.389 58.200 0.067 0.000 0.957 49 S CB -0.026 63.205 63.200 0.052 0.000 0.764 49 S HN 0.651 nan 8.310 nan 0.000 0.514 50 Q N -1.251 118.576 119.800 0.045 0.000 2.164 50 Q HA 0.244 4.585 4.340 0.002 0.000 0.226 50 Q C -1.248 174.554 176.000 -0.330 0.000 0.813 50 Q CA -0.137 55.581 55.803 -0.141 0.000 0.978 50 Q CB 0.696 29.314 28.738 -0.200 0.000 1.149 50 Q HN 0.640 nan 8.270 nan 0.000 0.489 51 W N 0.642 121.939 121.300 -0.004 0.000 2.739 51 W HA 0.522 5.183 4.660 0.001 0.000 0.331 51 W C -0.612 175.910 176.519 0.004 0.000 1.049 51 W CA -0.580 56.761 57.345 -0.008 0.000 1.234 51 W CB 1.463 30.909 29.460 -0.024 0.000 1.404 51 W HN -0.353 nan 8.180 nan 0.000 0.477 52 V N 3.732 123.789 119.914 0.238 0.000 2.680 52 V HA 0.577 4.697 4.120 0.002 0.000 0.309 52 V C -0.822 175.382 176.094 0.184 0.000 1.052 52 V CA -1.187 61.209 62.300 0.160 0.000 0.908 52 V CB 1.868 33.738 31.823 0.078 0.000 1.001 52 V HN 0.316 nan 8.190 nan 0.000 0.431 53 V N 3.640 123.640 119.914 0.144 0.000 2.513 53 V HA 0.876 4.997 4.120 0.002 0.000 0.299 53 V C -0.089 176.062 176.094 0.095 0.000 1.035 53 V CA 0.433 62.813 62.300 0.135 0.000 0.889 53 V CB 2.019 33.915 31.823 0.122 0.000 0.988 53 V HN 1.052 nan 8.190 nan 0.000 0.440 54 S N 4.173 119.917 115.700 0.074 0.000 2.880 54 S HA 0.868 5.339 4.470 0.002 0.000 0.308 54 S C -0.624 173.963 174.600 -0.021 0.000 1.195 54 S CA 0.017 58.230 58.200 0.022 0.000 0.866 54 S CB 1.578 64.773 63.200 -0.009 0.000 1.254 54 S HN 1.475 nan 8.310 nan 0.000 0.571 55 A N 0.688 123.453 122.820 -0.092 0.000 2.309 55 A HA 0.738 5.059 4.320 0.002 0.000 0.298 55 A C 1.174 178.601 177.584 -0.261 0.000 1.165 55 A CA 0.178 52.117 52.037 -0.163 0.000 0.821 55 A CB 0.419 19.300 19.000 -0.199 0.000 1.102 55 A HN 1.338 nan 8.150 nan 0.000 0.500 56 A N 1.410 124.004 122.820 -0.377 0.000 1.940 56 A HA -0.185 4.136 4.320 0.002 0.000 0.219 56 A C 1.768 179.059 177.584 -0.489 0.000 1.176 56 A CA 1.844 53.533 52.037 -0.579 0.000 0.631 56 A CB -1.005 17.240 19.000 -1.259 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -2.128 116.706 119.070 -0.393 0.000 2.561 57 H HA -0.012 4.545 4.556 0.003 0.000 0.278 57 H C 1.311 176.695 175.328 0.093 0.000 1.014 57 H CA 1.215 57.254 56.048 -0.015 0.000 1.211 57 H CB -0.640 29.214 29.762 0.154 0.000 1.365 57 H HN 0.402 nan 8.280 nan 0.000 0.594 58 c N 1.040 119.467 118.600 -0.287 0.000 2.626 58 c HA 0.075 4.646 4.570 0.002 0.000 0.266 58 c C 0.880 175.049 174.090 0.130 0.000 1.317 58 c CA -0.676 55.624 56.329 -0.050 0.000 1.716 58 c CB -2.187 40.257 42.510 -0.111 0.000 1.819 58 c HN 0.556 nan 8.230 nan 0.000 0.578 59 Y N 2.913 123.206 120.300 -0.013 0.000 2.805 59 Y HA 0.160 4.711 4.550 0.001 0.000 0.337 59 Y C 0.440 176.333 175.900 -0.013 0.000 1.252 59 Y CA 1.093 59.200 58.100 0.010 0.000 1.515 59 Y CB 0.171 38.633 38.460 0.002 0.000 1.305 59 Y HN 0.241 nan 8.280 nan 0.000 0.600 60 K N 2.416 122.252 120.400 -0.940 0.000 2.546 60 K HA 0.160 4.481 4.320 0.002 0.000 0.264 60 K C 0.339 176.397 176.600 -0.904 0.000 0.937 60 K CA -0.046 55.847 56.287 -0.658 0.000 0.833 60 K CB 2.015 34.249 32.500 -0.444 0.000 1.378 60 K HN 0.629 nan 8.250 nan 0.000 0.432 61 S N 1.128 116.574 115.700 -0.423 0.000 2.474 61 S HA -0.009 4.462 4.470 0.002 0.000 0.235 61 S C 0.568 175.068 174.600 -0.166 0.000 0.997 61 S CA 0.496 58.572 58.200 -0.207 0.000 0.949 61 S CB 0.034 63.233 63.200 -0.001 0.000 0.766 61 S HN 0.471 nan 8.310 nan 0.000 0.517 62 R N 0.184 120.581 120.500 -0.173 0.000 2.514 62 R HA 0.669 5.010 4.340 0.002 0.000 0.296 62 R C -1.519 174.732 176.300 -0.083 0.000 1.012 62 R CA -0.331 55.708 56.100 -0.102 0.000 0.897 62 R CB 1.646 31.907 30.300 -0.064 0.000 1.184 62 R HN 0.277 nan 8.270 nan 0.000 0.440 63 I N 1.907 122.448 120.570 -0.048 0.000 2.619 63 I HA 0.274 4.445 4.170 0.002 0.000 0.292 63 I C -0.668 175.449 176.117 -0.000 0.000 1.100 63 I CA -0.816 60.495 61.300 0.018 0.000 1.043 63 I CB 2.627 40.642 38.000 0.025 0.000 1.239 63 I HN 0.425 nan 8.210 nan 0.000 0.420 64 Q N 5.026 124.833 119.800 0.012 0.000 2.333 64 Q HA 0.527 4.868 4.340 0.002 0.000 0.265 64 Q C -1.694 174.259 176.000 -0.079 0.000 0.989 64 Q CA -0.650 55.145 55.803 -0.015 0.000 0.842 64 Q CB 2.224 30.976 28.738 0.025 0.000 1.262 64 Q HN 0.524 nan 8.270 nan 0.000 0.451 65 V N 5.274 125.134 119.914 -0.090 0.000 2.432 65 V HA 0.398 4.519 4.120 0.002 0.000 0.275 65 V C -0.081 175.893 176.094 -0.201 0.000 1.043 65 V CA -0.461 61.762 62.300 -0.129 0.000 0.925 65 V CB 1.067 32.840 31.823 -0.085 0.000 0.985 65 V HN 0.706 nan 8.190 nan 0.000 0.466 66 R N 5.578 125.907 120.500 -0.286 0.000 2.288 66 R HA 0.598 4.939 4.340 0.002 0.000 0.326 66 R C -1.213 174.936 176.300 -0.252 0.000 0.959 66 R CA -0.581 55.245 56.100 -0.457 0.000 0.834 66 R CB 1.257 31.152 30.300 -0.675 0.000 1.157 66 R HN 0.445 nan 8.270 nan 0.000 0.470 70 E N -0.209 120.049 120.200 0.096 0.000 2.283 70 E HA 0.509 4.860 4.350 0.002 0.000 0.271 70 E C 0.312 177.133 176.600 0.367 0.000 1.031 70 E CA -0.442 56.032 56.400 0.123 0.000 0.868 70 E CB 2.346 31.988 29.700 -0.095 0.000 1.094 70 E HN 0.338 nan 8.360 nan 0.000 0.401 71 H N 1.102 120.301 119.070 0.215 0.000 1.920 71 H HA 0.131 4.688 4.556 0.002 0.000 0.186 71 H C -0.197 175.323 175.328 0.320 0.000 0.924 71 H CA 0.109 56.318 56.048 0.270 0.000 1.039 71 H CB 0.464 30.300 29.762 0.124 0.000 1.126 71 H HN 0.300 nan 8.280 nan 0.000 0.379 72 N N 1.982 120.711 118.700 0.049 0.000 2.589 72 N HA 0.083 4.824 4.740 0.002 0.000 0.232 72 N C 1.064 176.519 175.510 -0.091 0.000 1.015 72 N CA -0.056 52.965 53.050 -0.047 0.000 0.931 72 N CB 0.280 38.759 38.487 -0.014 0.000 1.150 72 N HN 0.626 nan 8.380 nan 0.000 0.512 73 I N -0.955 119.457 120.570 -0.264 0.000 3.010 73 I HA -0.047 4.124 4.170 0.002 0.000 0.271 73 I C 0.028 176.029 176.117 -0.192 0.000 1.293 73 I CA 1.074 62.138 61.300 -0.393 0.000 1.452 73 I CB 0.099 37.650 38.000 -0.749 0.000 1.082 73 I HN 0.108 nan 8.210 nan 0.000 0.484 74 D N 0.956 121.290 120.400 -0.109 0.000 2.369 74 D HA 0.262 4.903 4.640 0.002 0.000 0.211 74 D C 0.143 176.434 176.300 -0.015 0.000 1.077 74 D CA 0.426 54.396 54.000 -0.051 0.000 0.842 74 D CB 1.437 42.217 40.800 -0.033 0.000 0.947 74 D HN 0.233 nan 8.370 nan 0.000 0.509 75 V N 1.963 121.874 119.914 -0.005 0.000 2.569 75 V HA 0.161 4.282 4.120 0.002 0.000 0.301 75 V C -0.354 175.765 176.094 0.041 0.000 1.044 75 V CA -1.033 61.279 62.300 0.019 0.000 0.874 75 V CB 2.655 34.493 31.823 0.024 0.000 1.002 75 V HN -0.071 nan 8.190 nan 0.000 0.424 76 L N 4.665 125.915 121.223 0.046 0.000 2.562 76 L HA 0.238 4.579 4.340 0.002 0.000 0.271 76 L C 1.047 177.951 176.870 0.056 0.000 1.167 76 L CA 1.207 56.084 54.840 0.062 0.000 0.917 76 L CB 0.121 42.199 42.059 0.032 0.000 1.187 76 L HN 0.775 nan 8.230 nan 0.000 0.482 77 E N 3.456 123.700 120.200 0.074 0.000 2.490 77 E HA 0.258 4.609 4.350 0.002 0.000 0.209 77 E C 1.250 177.885 176.600 0.059 0.000 0.971 77 E CA 0.514 56.955 56.400 0.067 0.000 0.988 77 E CB 0.631 30.384 29.700 0.088 0.000 1.029 77 E HN 1.043 nan 8.360 nan 0.000 0.496 78 G N 1.954 110.793 108.800 0.066 0.000 2.376 78 G HA2 -0.231 3.730 3.960 0.002 0.000 0.208 78 G HA3 -0.231 3.730 3.960 0.002 0.000 0.208 78 G C 0.880 175.818 174.900 0.063 0.000 1.032 78 G CA -0.030 45.102 45.100 0.054 0.000 0.641 78 G HN 0.128 nan 8.290 nan 0.000 0.503 79 N N 2.053 120.793 118.700 0.067 0.000 2.383 79 N HA 0.188 4.929 4.740 0.002 0.000 0.192 79 N C 0.141 175.699 175.510 0.080 0.000 1.141 79 N CA 0.704 53.792 53.050 0.062 0.000 0.851 79 N CB 0.266 38.781 38.487 0.047 0.000 0.976 79 N HN 0.651 nan 8.380 nan 0.000 0.465 80 E N 0.674 120.947 120.200 0.122 0.000 2.343 80 E HA 0.227 4.578 4.350 0.002 0.000 0.269 80 E C -0.135 176.591 176.600 0.211 0.000 1.047 80 E CA 0.056 56.545 56.400 0.149 0.000 0.874 80 E CB 0.964 30.824 29.700 0.266 0.000 1.033 80 E HN 0.049 nan 8.360 nan 0.000 0.409 81 Q N 1.556 121.435 119.800 0.132 0.000 2.310 81 Q HA 0.365 4.706 4.340 0.002 0.000 0.270 81 Q C -1.270 174.808 176.000 0.130 0.000 1.025 81 Q CA -0.581 55.326 55.803 0.174 0.000 0.772 81 Q CB 1.177 29.959 28.738 0.073 0.000 1.253 81 Q HN 0.411 nan 8.270 nan 0.000 0.450 82 F N 3.771 123.707 119.950 -0.024 0.000 2.334 82 F HA 0.472 5.000 4.527 0.002 0.000 0.367 82 F C -0.037 175.744 175.800 -0.031 0.000 1.115 82 F CA -0.595 57.386 58.000 -0.031 0.000 1.116 82 F CB 0.523 39.504 39.000 -0.032 0.000 1.230 82 F HN 0.291 nan 8.300 nan 0.000 0.484 83 I N 3.461 124.072 120.570 0.068 0.000 2.498 83 I HA 0.322 4.493 4.170 0.002 0.000 0.290 83 I C -0.377 175.737 176.117 -0.005 0.000 1.032 83 I CA -0.966 60.350 61.300 0.027 0.000 1.073 83 I CB 1.588 39.584 38.000 -0.007 0.000 1.251 83 I HN 0.350 nan 8.210 nan 0.000 0.426 84 N N 3.614 122.311 118.700 -0.005 0.000 2.530 84 N HA 0.360 5.101 4.740 0.002 0.000 0.277 84 N C -0.121 175.356 175.510 -0.055 0.000 1.168 84 N CA -0.314 52.723 53.050 -0.022 0.000 0.979 84 N CB 1.677 40.156 38.487 -0.012 0.000 1.141 84 N HN 0.716 nan 8.380 nan 0.000 0.459 85 A N 0.838 123.622 122.820 -0.060 0.000 2.451 85 A HA 0.421 4.742 4.320 0.002 0.000 0.266 85 A C 1.050 178.584 177.584 -0.085 0.000 1.119 85 A CA -0.065 51.922 52.037 -0.084 0.000 0.786 85 A CB -0.046 18.913 19.000 -0.069 0.000 1.061 85 A HN 0.769 nan 8.150 nan 0.000 0.503 86 A N 3.233 125.979 122.820 -0.123 0.000 1.984 86 A HA 0.241 4.562 4.320 0.002 0.000 0.214 86 A C 0.909 178.441 177.584 -0.087 0.000 1.173 86 A CA 0.921 52.895 52.037 -0.106 0.000 0.673 86 A CB 0.119 19.037 19.000 -0.138 0.000 0.830 86 A HN 0.718 nan 8.150 nan 0.000 0.453 87 K N -0.493 119.838 120.400 -0.115 0.000 2.501 87 K HA 0.668 4.989 4.320 0.002 0.000 0.252 87 K C -1.743 174.864 176.600 0.011 0.000 0.934 87 K CA -0.257 56.006 56.287 -0.039 0.000 0.797 87 K CB 2.377 34.849 32.500 -0.047 0.000 1.270 87 K HN 0.162 nan 8.250 nan 0.000 0.431 88 I N 4.219 124.852 120.570 0.105 0.000 2.439 88 I HA 0.392 4.563 4.170 0.002 0.000 0.283 88 I C -0.754 175.525 176.117 0.271 0.000 1.023 88 I CA -0.649 60.758 61.300 0.177 0.000 1.100 88 I CB 1.242 39.334 38.000 0.153 0.000 1.238 88 I HN 0.410 nan 8.210 nan 0.000 0.445 89 I N 5.637 126.378 120.570 0.285 0.000 2.390 89 I HA 0.251 4.422 4.170 0.002 0.000 0.283 89 I C 0.430 176.759 176.117 0.352 0.000 1.016 89 I CA -0.499 60.980 61.300 0.299 0.000 1.151 89 I CB 1.748 39.919 38.000 0.284 0.000 1.293 89 I HN 0.541 nan 8.210 nan 0.000 0.458 90 T N 1.477 116.180 114.554 0.247 0.000 2.889 90 T HA 0.175 4.526 4.350 0.002 0.000 0.291 90 T C 0.216 175.006 174.700 0.150 0.000 0.995 90 T CA -0.531 61.661 62.100 0.153 0.000 1.092 90 T CB 1.105 69.976 68.868 0.005 0.000 0.954 90 T HN 0.445 nan 8.240 nan 0.000 0.506 91 H N 5.060 124.037 119.070 -0.156 0.000 3.157 91 H HA 0.024 4.581 4.556 0.002 0.000 0.299 91 H C -1.230 174.007 175.328 -0.151 0.000 0.961 91 H CA -1.238 54.503 56.048 -0.512 0.000 1.428 91 H CB 1.018 30.291 29.762 -0.815 0.000 1.459 91 H HN 0.506 nan 8.280 nan 0.000 0.566 92 P HA -0.155 nan 4.420 nan 0.000 0.222 92 P C 0.124 177.463 177.300 0.066 0.000 1.142 92 P CA 1.413 64.476 63.100 -0.060 0.000 0.788 92 P CB 0.259 31.907 31.700 -0.086 0.000 0.767 93 N N -1.857 117.003 118.700 0.267 0.000 2.205 93 N HA 0.061 4.802 4.740 0.002 0.000 0.201 93 N C 0.148 175.762 175.510 0.174 0.000 1.128 93 N CA -0.603 52.579 53.050 0.219 0.000 0.867 93 N CB -0.103 38.523 38.487 0.231 0.000 0.996 93 N HN 0.026 nan 8.380 nan 0.000 0.503 94 F N 2.795 122.778 119.950 0.055 0.000 2.629 94 F HA -0.026 4.503 4.527 0.002 0.000 0.377 94 F C 0.348 176.126 175.800 -0.036 0.000 1.101 94 F CA -0.197 57.784 58.000 -0.031 0.000 1.301 94 F CB 0.146 39.130 39.000 -0.027 0.000 1.062 94 F HN -0.045 nan 8.300 nan 0.000 0.583 95 N N 4.030 122.254 118.700 -0.793 0.000 2.479 95 N HA 0.369 5.110 4.740 0.002 0.000 0.261 95 N C 0.886 175.694 175.510 -1.169 0.000 0.979 95 N CA -0.036 52.553 53.050 -0.769 0.000 0.930 95 N CB 1.251 39.516 38.487 -0.370 0.000 1.172 95 N HN 0.812 nan 8.380 nan 0.000 0.499 96 G N 2.654 110.826 108.800 -1.046 0.000 2.470 96 G HA2 -0.235 3.726 3.960 0.002 0.000 0.220 96 G HA3 -0.235 3.726 3.960 0.002 0.000 0.220 96 G C 0.906 175.599 174.900 -0.344 0.000 1.121 96 G CA 0.757 45.467 45.100 -0.650 0.000 0.766 96 G HN 0.602 nan 8.290 nan 0.000 0.553 97 N N -0.337 118.167 118.700 -0.327 0.000 2.368 97 N HA 0.006 4.747 4.740 0.002 0.000 0.178 97 N C 2.321 177.652 175.510 -0.298 0.000 1.021 97 N CA 1.415 54.316 53.050 -0.248 0.000 0.875 97 N CB -0.037 38.336 38.487 -0.190 0.000 1.020 97 N HN 0.328 nan 8.380 nan 0.000 0.433 98 T N -1.388 112.980 114.554 -0.310 0.000 3.057 98 T HA 0.200 4.551 4.350 0.002 0.000 0.254 98 T C 0.858 175.336 174.700 -0.370 0.000 1.094 98 T CA 0.025 61.931 62.100 -0.323 0.000 1.088 98 T CB -0.155 68.582 68.868 -0.219 0.000 0.934 98 T HN 0.148 nan 8.240 nan 0.000 0.497 99 L N 0.675 121.716 121.223 -0.304 0.000 4.291 99 L HA -0.155 4.186 4.340 0.002 0.000 0.413 99 L C -0.153 176.748 176.870 0.052 0.000 1.162 99 L CA 0.396 55.186 54.840 -0.083 0.000 0.961 99 L CB -2.134 39.782 42.059 -0.238 0.000 2.095 99 L HN 0.401 nan 8.230 nan 0.000 0.838 100 D N 1.074 121.456 120.400 -0.031 0.000 2.350 100 D HA 0.247 4.888 4.640 0.002 0.000 0.249 100 D C 0.910 177.267 176.300 0.095 0.000 1.119 100 D CA 0.315 54.334 54.000 0.033 0.000 0.886 100 D CB 0.425 41.211 40.800 -0.024 0.000 1.195 100 D HN 0.243 nan 8.370 nan 0.000 0.437 101 N N 2.654 121.399 118.700 0.074 0.000 2.815 101 N HA -0.205 4.536 4.740 0.002 0.000 0.248 101 N C -1.051 174.417 175.510 -0.070 0.000 1.110 101 N CA 0.394 53.369 53.050 -0.126 0.000 0.699 101 N CB -1.130 37.209 38.487 -0.247 0.000 1.040 101 N HN 0.546 nan 8.380 nan 0.000 0.555 102 D N 1.370 121.780 120.400 0.017 0.000 2.608 102 D HA 0.401 5.042 4.640 0.002 0.000 0.224 102 D C -0.007 176.148 176.300 -0.243 0.000 1.123 102 D CA 0.122 54.080 54.000 -0.070 0.000 1.030 102 D CB -0.233 40.676 40.800 0.183 0.000 1.093 102 D HN 0.468 nan 8.370 nan 0.000 0.497 103 I N 1.926 122.270 120.570 -0.377 0.000 2.802 103 I HA 0.461 4.632 4.170 0.002 0.000 0.298 103 I C -1.538 174.503 176.117 -0.128 0.000 1.176 103 I CA -0.937 60.191 61.300 -0.286 0.000 1.025 103 I CB 1.837 39.530 38.000 -0.511 0.000 1.243 103 I HN 0.146 nan 8.210 nan 0.000 0.424 104 M N 7.440 127.079 119.600 0.065 0.000 2.465 104 M HA 0.531 5.012 4.480 0.002 0.000 0.284 104 M C -2.380 174.083 176.300 0.271 0.000 1.212 104 M CA -0.581 54.843 55.300 0.208 0.000 0.910 104 M CB 2.288 34.939 32.600 0.085 0.000 1.725 104 M HN 0.495 nan 8.290 nan 0.000 0.477 105 L N 4.662 126.086 121.223 0.334 0.000 2.346 105 L HA 0.647 4.988 4.340 0.002 0.000 0.276 105 L C -1.157 175.917 176.870 0.340 0.000 1.006 105 L CA -0.660 54.371 54.840 0.319 0.000 0.817 105 L CB 2.200 44.395 42.059 0.227 0.000 1.272 105 L HN 0.671 nan 8.230 nan 0.000 0.421 106 I N 3.254 123.990 120.570 0.277 0.000 2.389 106 I HA 0.318 4.489 4.170 0.002 0.000 0.288 106 I C -0.265 175.747 176.117 -0.175 0.000 0.999 106 I CA -0.592 60.752 61.300 0.074 0.000 1.129 106 I CB 1.881 39.892 38.000 0.019 0.000 1.288 106 I HN 0.499 nan 8.210 nan 0.000 0.444 107 K N 7.357 127.426 120.400 -0.551 0.000 2.227 107 K HA 0.512 4.833 4.320 0.002 0.000 0.280 107 K C -0.799 175.483 176.600 -0.531 0.000 1.041 107 K CA -0.559 55.066 56.287 -1.103 0.000 0.905 107 K CB 0.891 32.513 32.500 -1.465 0.000 1.068 107 K HN 0.560 nan 8.250 nan 0.000 0.470 108 L N 3.915 124.874 121.223 -0.440 0.000 2.416 108 L HA 0.016 4.357 4.340 0.002 0.000 0.272 108 L C 1.767 178.516 176.870 -0.202 0.000 1.161 108 L CA -0.277 54.420 54.840 -0.238 0.000 0.845 108 L CB 1.253 43.212 42.059 -0.167 0.000 1.119 108 L HN 0.899 nan 8.230 nan 0.000 0.464 109 S N 0.832 116.454 115.700 -0.131 0.000 2.387 109 S HA -0.118 4.353 4.470 0.002 0.000 0.230 109 S C 0.768 175.319 174.600 -0.082 0.000 1.035 109 S CA 0.842 58.984 58.200 -0.097 0.000 1.014 109 S CB -0.300 62.863 63.200 -0.061 0.000 0.836 109 S HN 0.762 nan 8.310 nan 0.000 0.466 110 S N 0.506 116.163 115.700 -0.071 0.000 2.599 110 S HA 0.743 5.214 4.470 0.002 0.000 0.287 110 S C -3.463 171.105 174.600 -0.054 0.000 1.105 110 S CA -1.951 56.218 58.200 -0.051 0.000 0.899 110 S CB 1.623 64.807 63.200 -0.027 0.000 1.100 110 S HN 0.024 nan 8.310 nan 0.000 0.482 111 P HA 0.372 nan 4.420 nan 0.000 0.269 111 P C -0.884 176.410 177.300 -0.011 0.000 1.215 111 P CA -0.168 62.916 63.100 -0.027 0.000 0.780 111 P CB 0.320 32.015 31.700 -0.009 0.000 0.898 112 A N 2.031 124.849 122.820 -0.002 0.000 2.331 112 A HA 0.406 4.727 4.320 0.002 0.000 0.283 112 A C 0.093 177.689 177.584 0.019 0.000 1.142 112 A CA -0.104 51.940 52.037 0.010 0.000 0.812 112 A CB -0.236 18.773 19.000 0.015 0.000 1.074 112 A HN 0.459 nan 8.150 nan 0.000 0.497 113 T N 4.470 119.037 114.554 0.022 0.000 2.752 113 T HA 0.307 4.658 4.350 0.002 0.000 0.295 113 T C 0.158 174.875 174.700 0.028 0.000 0.923 113 T CA -0.083 62.031 62.100 0.023 0.000 1.112 113 T CB -0.236 68.646 68.868 0.023 0.000 0.884 113 T HN 0.348 nan 8.240 nan 0.000 0.525 114 L N 5.999 127.240 121.223 0.029 0.000 2.331 114 L HA 0.452 4.793 4.340 0.002 0.000 0.278 114 L C 0.893 177.780 176.870 0.029 0.000 1.106 114 L CA 0.172 55.032 54.840 0.033 0.000 0.824 114 L CB -0.311 41.770 42.059 0.036 0.000 1.142 114 L HN 0.830 nan 8.230 nan 0.000 0.443 115 N N -0.139 118.579 118.700 0.030 0.000 3.439 115 N HA 0.167 4.908 4.740 0.002 0.000 0.313 115 N C 0.451 175.977 175.510 0.026 0.000 1.598 115 N CA -0.222 52.843 53.050 0.025 0.000 0.830 115 N CB 0.963 39.464 38.487 0.022 0.000 1.849 115 N HN 0.271 nan 8.380 nan 0.000 0.598 116 S N -0.254 115.457 115.700 0.020 0.000 2.447 116 S HA -0.064 4.407 4.470 0.002 0.000 0.233 116 S C 1.351 175.959 174.600 0.013 0.000 1.006 116 S CA 0.582 58.792 58.200 0.017 0.000 0.957 116 S CB -0.426 62.780 63.200 0.010 0.000 0.773 116 S HN 0.529 nan 8.310 nan 0.000 0.507 117 R N -0.020 120.487 120.500 0.013 0.000 2.290 117 R HA 0.363 4.704 4.340 0.002 0.000 0.197 117 R C -0.685 175.624 176.300 0.015 0.000 0.913 117 R CA 0.135 56.239 56.100 0.007 0.000 1.040 117 R CB 0.666 30.971 30.300 0.008 0.000 0.992 117 R HN 0.265 nan 8.270 nan 0.000 0.500 118 V N 1.175 121.105 119.914 0.027 0.000 2.445 118 V HA 0.616 4.737 4.120 0.002 0.000 0.283 118 V C -0.716 175.410 176.094 0.054 0.000 1.014 118 V CA -0.711 61.612 62.300 0.038 0.000 0.852 118 V CB 1.302 33.147 31.823 0.036 0.000 1.021 118 V HN 0.219 nan 8.190 nan 0.000 0.435 119 A N 3.234 126.100 122.820 0.078 0.000 2.532 119 A HA 0.987 5.308 4.320 0.002 0.000 0.290 119 A C -0.011 177.660 177.584 0.145 0.000 1.143 119 A CA -0.321 51.775 52.037 0.099 0.000 0.728 119 A CB 1.992 21.051 19.000 0.098 0.000 1.317 119 A HN 0.779 nan 8.150 nan 0.000 0.414 120 T N -1.774 112.851 114.554 0.117 0.000 2.918 120 T HA 0.612 4.963 4.350 0.002 0.000 0.283 120 T C -0.287 174.457 174.700 0.074 0.000 1.001 120 T CA -0.529 61.636 62.100 0.107 0.000 1.041 120 T CB 1.313 70.223 68.868 0.070 0.000 1.028 120 T HN 1.557 nan 8.240 nan 0.000 0.511 121 V N 1.193 121.099 119.914 -0.013 0.000 2.628 121 V HA 0.579 4.700 4.120 0.002 0.000 0.306 121 V C 0.022 176.042 176.094 -0.123 0.000 1.045 121 V CA -0.648 61.535 62.300 -0.196 0.000 0.905 121 V CB 2.169 33.612 31.823 -0.633 0.000 0.997 121 V HN 1.187 nan 8.190 nan 0.000 0.436 122 S N 5.998 121.628 115.700 -0.116 0.000 2.576 122 S HA 0.496 4.967 4.470 0.002 0.000 0.276 122 S C -0.119 174.440 174.600 -0.068 0.000 1.339 122 S CA -0.370 57.789 58.200 -0.070 0.000 1.039 122 S CB 0.726 63.894 63.200 -0.054 0.000 0.902 122 S HN 0.605 nan 8.310 nan 0.000 0.516 123 L N 3.746 124.947 121.223 -0.037 0.000 2.466 123 L HA 0.332 4.673 4.340 0.002 0.000 0.257 123 L C -1.816 175.043 176.870 -0.019 0.000 1.189 123 L CA -2.033 52.796 54.840 -0.019 0.000 0.813 123 L CB 0.042 42.100 42.059 -0.002 0.000 1.118 123 L HN 0.383 nan 8.230 nan 0.000 0.471 124 P HA 0.122 nan 4.420 nan 0.000 0.268 124 P C -0.842 176.454 177.300 -0.007 0.000 1.204 124 P CA 0.021 63.116 63.100 -0.009 0.000 0.768 124 P CB 0.762 32.463 31.700 0.002 0.000 0.842 128 c N 2.441 121.034 118.600 -0.013 0.000 2.689 128 c HA 0.730 5.301 4.570 0.002 0.000 0.409 128 c C 1.603 175.681 174.090 -0.019 0.000 1.293 128 c CA 0.338 56.659 56.329 -0.014 0.000 2.136 128 c CB -0.449 42.053 42.510 -0.014 0.000 2.719 128 c HN 1.129 nan 8.230 nan 0.000 0.644 129 A N 2.096 124.901 122.820 -0.024 0.000 2.371 129 A HA 0.603 4.924 4.320 0.002 0.000 0.257 129 A C 0.410 177.976 177.584 -0.031 0.000 1.089 129 A CA 0.189 52.206 52.037 -0.032 0.000 0.794 129 A CB 0.157 19.129 19.000 -0.046 0.000 1.029 129 A HN 1.264 nan 8.150 nan 0.000 0.488 133 G N 0.728 109.493 108.800 -0.059 0.000 2.234 133 G HA2 -0.089 3.872 3.960 0.002 0.000 0.235 133 G HA3 -0.089 3.872 3.960 0.002 0.000 0.235 133 G C 0.523 175.390 174.900 -0.055 0.000 0.997 133 G CA 0.515 45.582 45.100 -0.054 0.000 0.623 133 G HN 1.800 nan 8.290 nan 0.000 0.514 134 T N 1.782 116.302 114.554 -0.057 0.000 2.871 134 T HA 0.353 4.704 4.350 0.002 0.000 0.296 134 T C 0.364 175.026 174.700 -0.064 0.000 0.998 134 T CA 0.693 62.762 62.100 -0.052 0.000 1.162 134 T CB 1.350 70.187 68.868 -0.053 0.000 0.947 134 T HN 0.476 nan 8.240 nan 0.000 0.536 135 E N 1.922 122.096 120.200 -0.043 0.000 2.316 135 E HA 0.288 4.639 4.350 0.002 0.000 0.275 135 E C -0.641 175.936 176.600 -0.038 0.000 1.029 135 E CA -0.588 55.790 56.400 -0.037 0.000 0.871 135 E CB 0.350 30.048 29.700 -0.005 0.000 1.022 135 E HN 0.682 nan 8.360 nan 0.000 0.418 136 c N 3.424 121.993 118.600 -0.051 0.000 2.913 136 c HA 0.583 5.154 4.570 0.002 0.000 0.322 136 c C -0.954 173.127 174.090 -0.015 0.000 1.292 136 c CA -0.967 55.333 56.329 -0.050 0.000 1.649 136 c CB 1.046 43.493 42.510 -0.106 0.000 2.139 136 c HN 0.738 nan 8.230 nan 0.000 0.475 137 L N 1.867 123.090 121.223 0.000 0.000 2.333 137 L HA 0.746 5.087 4.340 0.002 0.000 0.280 137 L C -0.934 175.943 176.870 0.011 0.000 1.004 137 L CA -0.116 54.743 54.840 0.031 0.000 0.820 137 L CB 0.572 42.673 42.059 0.070 0.000 1.247 137 L HN 0.598 nan 8.230 nan 0.000 0.416 138 I N 4.088 124.654 120.570 -0.006 0.000 2.441 138 I HA 0.675 4.846 4.170 0.002 0.000 0.295 138 I C -0.264 175.825 176.117 -0.046 0.000 0.994 138 I CA -0.341 60.955 61.300 -0.007 0.000 1.144 138 I CB 2.052 40.056 38.000 0.007 0.000 1.314 138 I HN 0.770 nan 8.210 nan 0.000 0.445 139 S N 3.165 118.832 115.700 -0.054 0.000 2.618 139 S HA 1.011 5.482 4.470 0.002 0.000 0.277 139 S C -0.546 173.945 174.600 -0.181 0.000 1.138 139 S CA -0.704 57.391 58.200 -0.175 0.000 0.844 139 S CB 2.469 65.520 63.200 -0.248 0.000 1.127 139 S HN 1.155 nan 8.310 nan 0.000 0.474 140 G N -0.435 108.158 108.800 -0.344 0.000 2.321 140 G HA2 0.361 4.322 3.960 0.002 0.000 0.298 140 G HA3 0.361 4.322 3.960 0.002 0.000 0.298 140 G C -1.443 173.214 174.900 -0.405 0.000 1.385 140 G CA -0.822 44.103 45.100 -0.292 0.000 0.856 140 G HN 0.642 nan 8.290 nan 0.000 0.584 141 W N 1.339 122.579 121.300 -0.100 0.000 3.194 141 W HA 0.406 5.067 4.660 0.001 0.000 0.408 141 W C 1.040 177.541 176.519 -0.030 0.000 1.072 141 W CA -0.069 57.158 57.345 -0.196 0.000 1.953 141 W CB 0.842 29.957 29.460 -0.574 0.000 1.091 141 W HN 0.813 nan 8.180 nan 0.000 0.699 142 G N 1.002 109.925 108.800 0.205 0.000 2.621 142 G HA2 -0.053 3.908 3.960 0.002 0.000 0.271 142 G HA3 -0.053 3.908 3.960 0.002 0.000 0.271 142 G C 0.164 175.110 174.900 0.077 0.000 1.236 142 G CA -0.469 44.779 45.100 0.248 0.000 0.958 142 G HN -0.083 nan 8.290 nan 0.000 0.512 143 N N -0.621 118.041 118.700 -0.063 0.000 2.293 143 N HA -0.053 4.687 4.740 0.002 0.000 0.253 143 N C 1.487 176.883 175.510 -0.191 0.000 1.248 143 N CA 0.920 53.721 53.050 -0.414 0.000 0.845 143 N CB 0.915 39.197 38.487 -0.342 0.000 1.073 143 N HN 0.524 nan 8.380 nan 0.000 0.464 144 T N -0.939 113.493 114.554 -0.203 0.000 3.054 144 T HA 0.241 4.592 4.350 0.002 0.000 0.255 144 T C 0.059 174.710 174.700 -0.082 0.000 1.035 144 T CA -0.031 62.006 62.100 -0.105 0.000 0.941 144 T CB 0.315 69.133 68.868 -0.083 0.000 1.026 144 T HN 0.201 nan 8.240 nan 0.000 0.533 145 K N 1.814 122.151 120.400 -0.104 0.000 2.270 145 K HA 0.481 4.802 4.320 0.002 0.000 0.255 145 K C 0.824 177.401 176.600 -0.038 0.000 0.936 145 K CA -0.405 55.845 56.287 -0.062 0.000 0.809 145 K CB 1.905 34.367 32.500 -0.063 0.000 1.131 145 K HN 0.178 nan 8.250 nan 0.000 0.427 146 S N -0.376 115.317 115.700 -0.012 0.000 2.527 146 S HA 0.057 4.528 4.470 0.002 0.000 0.222 146 S C 0.319 174.927 174.600 0.013 0.000 0.985 146 S CA -0.010 58.195 58.200 0.009 0.000 0.921 146 S CB 0.132 63.344 63.200 0.020 0.000 0.772 146 S HN 0.340 nan 8.310 nan 0.000 0.529 147 S N 1.109 116.811 115.700 0.003 0.000 2.745 147 S HA 0.728 5.199 4.470 0.002 0.000 0.283 147 S C 0.277 174.879 174.600 0.003 0.000 1.170 147 S CA -0.303 57.902 58.200 0.009 0.000 1.119 147 S CB 0.943 64.148 63.200 0.009 0.000 1.035 147 S HN 1.021 nan 8.310 nan 0.000 0.483 148 G N 2.498 111.304 108.800 0.011 0.000 2.416 148 G HA2 0.001 3.962 3.960 0.002 0.000 0.203 148 G HA3 0.001 3.962 3.960 0.002 0.000 0.203 148 G C -0.851 174.051 174.900 0.003 0.000 1.227 148 G CA -0.681 44.428 45.100 0.015 0.000 1.041 148 G HN 0.812 nan 8.290 nan 0.000 0.546 149 S N -0.619 115.083 115.700 0.004 0.000 2.571 149 S HA 0.756 5.227 4.470 0.002 0.000 0.284 149 S C -0.494 174.064 174.600 -0.069 0.000 1.128 149 S CA 0.400 58.584 58.200 -0.026 0.000 0.970 149 S CB 1.695 65.005 63.200 0.182 0.000 1.039 149 S HN 1.695 nan 8.310 nan 0.000 0.485 150 S N 2.937 118.473 115.700 -0.273 0.000 2.397 150 S HA 0.395 4.866 4.470 0.002 0.000 0.190 150 S C -1.821 172.615 174.600 -0.273 0.000 1.100 150 S CA -0.435 57.671 58.200 -0.156 0.000 1.150 150 S CB -0.038 63.102 63.200 -0.100 0.000 1.302 150 S HN 0.561 nan 8.310 nan 0.000 0.417 151 Y N 4.550 124.875 120.300 0.042 0.000 2.383 151 Y HA 0.435 4.986 4.550 0.001 0.000 0.344 151 Y C -1.367 174.557 175.900 0.040 0.000 0.986 151 Y CA -1.537 56.593 58.100 0.050 0.000 1.175 151 Y CB 0.625 39.121 38.460 0.060 0.000 1.152 151 Y HN 0.453 nan 8.280 nan 0.000 0.511 152 P HA 0.182 nan 4.420 nan 0.000 0.277 152 P C -0.131 177.256 177.300 0.145 0.000 1.240 152 P CA -0.311 62.850 63.100 0.103 0.000 0.798 152 P CB 2.003 33.733 31.700 0.050 0.000 0.979 153 S N 0.106 115.858 115.700 0.088 0.000 2.456 153 S HA 0.099 4.569 4.470 0.002 0.000 0.224 153 S C 0.728 175.396 174.600 0.112 0.000 1.035 153 S CA 0.163 58.396 58.200 0.055 0.000 0.940 153 S CB -0.055 63.148 63.200 0.006 0.000 0.799 153 S HN 0.324 nan 8.310 nan 0.000 0.508 154 L N 2.385 123.634 121.223 0.043 0.000 2.307 154 L HA 0.474 4.815 4.340 0.002 0.000 0.282 154 L C -0.129 176.648 176.870 -0.155 0.000 1.051 154 L CA -0.849 53.921 54.840 -0.117 0.000 0.804 154 L CB 0.415 42.315 42.059 -0.266 0.000 1.197 154 L HN 0.183 nan 8.230 nan 0.000 0.431 155 L N 4.122 125.136 121.223 -0.348 0.000 2.578 155 L HA -0.017 4.324 4.340 0.002 0.000 0.279 155 L C 0.322 176.875 176.870 -0.529 0.000 1.227 155 L CA 0.800 55.081 54.840 -0.932 0.000 0.900 155 L CB 0.060 41.569 42.059 -0.917 0.000 1.144 155 L HN 0.525 nan 8.230 nan 0.000 0.496 156 Q N 4.190 123.671 119.800 -0.532 0.000 2.235 156 Q HA 0.413 4.754 4.340 0.002 0.000 0.256 156 Q C -0.856 174.874 176.000 -0.451 0.000 0.951 156 Q CA -0.360 55.206 55.803 -0.395 0.000 0.890 156 Q CB 1.855 30.433 28.738 -0.267 0.000 1.279 156 Q HN 0.721 nan 8.270 nan 0.000 0.444 157 c N 1.791 120.023 118.600 -0.613 0.000 2.614 157 c HA 0.794 5.365 4.570 0.002 0.000 0.320 157 c C -0.754 173.036 174.090 -0.501 0.000 1.200 157 c CA -0.600 55.336 56.329 -0.656 0.000 1.700 157 c CB 1.517 43.437 42.510 -0.983 0.000 2.275 157 c HN 0.765 nan 8.230 nan 0.000 0.492 158 L N 3.082 124.209 121.223 -0.160 0.000 2.493 158 L HA 0.537 4.878 4.340 0.002 0.000 0.265 158 L C -1.241 175.714 176.870 0.142 0.000 0.954 158 L CA -0.194 54.684 54.840 0.063 0.000 0.844 158 L CB 1.380 43.480 42.059 0.068 0.000 1.302 158 L HN 0.485 nan 8.230 nan 0.000 0.405 159 K N 4.274 124.815 120.400 0.235 0.000 2.234 159 K HA 0.847 5.168 4.320 0.002 0.000 0.277 159 K C -0.853 175.896 176.600 0.249 0.000 1.038 159 K CA -0.279 56.127 56.287 0.198 0.000 0.888 159 K CB 1.592 34.208 32.500 0.193 0.000 1.091 159 K HN 0.741 nan 8.250 nan 0.000 0.467 160 A N 4.797 127.665 122.820 0.081 0.000 2.574 160 A HA 0.656 4.977 4.320 0.002 0.000 0.297 160 A C -2.813 174.632 177.584 -0.232 0.000 1.062 160 A CA -1.326 50.631 52.037 -0.133 0.000 0.686 160 A CB 2.066 20.970 19.000 -0.160 0.000 1.285 160 A HN 0.397 nan 8.150 nan 0.000 0.403 161 P HA 0.488 nan 4.420 nan 0.000 0.285 161 P C -0.558 176.593 177.300 -0.248 0.000 1.269 161 P CA -0.388 62.563 63.100 -0.248 0.000 0.844 161 P CB 1.545 33.114 31.700 -0.218 0.000 1.094 162 V N 3.001 122.810 119.914 -0.174 0.000 2.555 162 V HA 0.089 4.210 4.120 0.002 0.000 0.286 162 V C 0.914 176.934 176.094 -0.125 0.000 1.044 162 V CA -0.009 62.200 62.300 -0.152 0.000 1.026 162 V CB 0.075 31.830 31.823 -0.113 0.000 0.981 162 V HN 0.355 nan 8.190 nan 0.000 0.480 163 L N 4.028 125.185 121.223 -0.109 0.000 2.375 163 L HA 0.465 4.806 4.340 0.002 0.000 0.268 163 L C 0.793 177.634 176.870 -0.048 0.000 1.058 163 L CA -0.366 54.426 54.840 -0.080 0.000 0.803 163 L CB 1.694 43.709 42.059 -0.073 0.000 1.212 163 L HN 0.797 nan 8.230 nan 0.000 0.451 164 S N -1.162 114.517 115.700 -0.036 0.000 2.568 164 S HA -0.064 4.406 4.470 0.002 0.000 0.282 164 S C 0.629 175.223 174.600 -0.010 0.000 1.338 164 S CA -0.306 57.881 58.200 -0.022 0.000 1.045 164 S CB 0.904 64.094 63.200 -0.017 0.000 0.873 164 S HN 0.780 nan 8.310 nan 0.000 0.516 165 D N 1.956 122.353 120.400 -0.004 0.000 2.221 165 D HA -0.153 4.488 4.640 0.002 0.000 0.204 165 D C 1.899 178.207 176.300 0.014 0.000 0.982 165 D CA 1.667 55.672 54.000 0.009 0.000 0.857 165 D CB -0.205 40.601 40.800 0.009 0.000 0.934 165 D HN 0.554 nan 8.370 nan 0.000 0.475 166 S N -0.910 114.794 115.700 0.006 0.000 2.345 166 S HA -0.166 4.305 4.470 0.002 0.000 0.220 166 S C 2.027 176.630 174.600 0.005 0.000 1.031 166 S CA 1.806 60.010 58.200 0.007 0.000 0.996 166 S CB -0.622 62.579 63.200 0.002 0.000 0.882 166 S HN 0.447 nan 8.310 nan 0.000 0.445 167 S N -0.277 115.421 115.700 -0.003 0.000 2.481 167 S HA -0.059 4.412 4.470 0.002 0.000 0.231 167 S C 2.125 176.720 174.600 -0.009 0.000 0.996 167 S CA 0.852 59.046 58.200 -0.011 0.000 0.942 167 S CB -1.119 62.071 63.200 -0.017 0.000 0.768 167 S HN 0.680 nan 8.310 nan 0.000 0.520 168 c N 2.046 120.654 118.600 0.013 0.000 2.489 168 c HA 0.141 4.712 4.570 0.002 0.000 0.279 168 c C 2.655 176.796 174.090 0.085 0.000 1.266 168 c CA 1.003 57.362 56.329 0.051 0.000 1.707 168 c CB -1.072 41.468 42.510 0.050 0.000 2.059 168 c HN 0.639 nan 8.230 nan 0.000 0.481 169 K N 0.479 120.920 120.400 0.068 0.000 2.211 169 K HA -0.115 4.206 4.320 0.002 0.000 0.203 169 K C 2.313 178.943 176.600 0.050 0.000 1.050 169 K CA 1.395 57.731 56.287 0.082 0.000 0.945 169 K CB -0.244 32.293 32.500 0.062 0.000 0.732 169 K HN 0.553 nan 8.250 nan 0.000 0.451 170 S N 0.365 116.073 115.700 0.013 0.000 2.368 170 S HA -0.107 4.364 4.470 0.002 0.000 0.224 170 S C 1.927 176.489 174.600 -0.062 0.000 1.029 170 S CA 1.549 59.741 58.200 -0.013 0.000 0.988 170 S CB -0.064 63.125 63.200 -0.019 0.000 0.838 170 S HN 0.177 nan 8.310 nan 0.000 0.462 171 S N -0.405 115.220 115.700 -0.126 0.000 2.428 171 S HA 0.117 4.588 4.470 0.002 0.000 0.230 171 S C -0.209 174.030 174.600 -0.601 0.000 1.014 171 S CA 0.592 58.572 58.200 -0.366 0.000 0.957 171 S CB -0.181 62.744 63.200 -0.459 0.000 0.784 171 S HN 0.686 nan 8.310 nan 0.000 0.499 172 Y N 0.482 120.752 120.300 -0.050 0.000 2.470 172 Y HA 0.375 4.926 4.550 0.001 0.000 0.352 172 Y C -2.926 173.003 175.900 0.049 0.000 0.967 172 Y CA -3.053 55.028 58.100 -0.031 0.000 1.121 172 Y CB -0.011 38.411 38.460 -0.063 0.000 1.149 172 Y HN 0.002 nan 8.280 nan 0.000 0.641 173 P HA -0.004 nan 4.420 nan 0.000 0.259 173 P C 1.018 178.396 177.300 0.130 0.000 1.163 173 P CA 1.821 64.989 63.100 0.114 0.000 0.760 173 P CB 0.547 32.297 31.700 0.083 0.000 0.762 174 G N 3.156 112.017 108.800 0.101 0.000 2.187 174 G HA2 -0.319 3.642 3.960 0.002 0.000 0.261 174 G HA3 -0.319 3.642 3.960 0.002 0.000 0.261 174 G C 0.590 175.545 174.900 0.092 0.000 1.000 174 G CA 0.365 45.514 45.100 0.082 0.000 0.718 174 G HN 0.621 nan 8.290 nan 0.000 0.519 175 Q N -1.212 118.674 119.800 0.143 0.000 2.179 175 Q HA 0.315 4.656 4.340 0.002 0.000 0.244 175 Q C 0.522 176.633 176.000 0.187 0.000 0.808 175 Q CA -0.291 55.598 55.803 0.144 0.000 0.955 175 Q CB 1.146 30.026 28.738 0.236 0.000 1.141 175 Q HN 0.486 nan 8.270 nan 0.000 0.485 176 I N 3.087 123.764 120.570 0.179 0.000 2.301 176 I HA 0.129 4.300 4.170 0.002 0.000 0.292 176 I C 1.008 177.186 176.117 0.103 0.000 1.046 176 I CA 0.103 61.500 61.300 0.162 0.000 1.282 176 I CB 0.315 38.395 38.000 0.134 0.000 1.409 176 I HN 0.085 nan 8.210 nan 0.000 0.484 177 T N 1.933 116.546 114.554 0.098 0.000 2.814 177 T HA 0.367 4.718 4.350 0.002 0.000 0.284 177 T C 1.344 176.077 174.700 0.054 0.000 0.998 177 T CA -0.110 62.026 62.100 0.060 0.000 0.935 177 T CB 1.172 70.069 68.868 0.048 0.000 1.167 177 T HN 0.652 nan 8.240 nan 0.000 0.545 178 G N -0.151 108.666 108.800 0.028 0.000 2.744 178 G HA2 -0.019 3.942 3.960 0.002 0.000 0.211 178 G HA3 -0.019 3.942 3.960 0.002 0.000 0.211 178 G C 0.932 175.839 174.900 0.013 0.000 1.143 178 G CA -0.222 44.885 45.100 0.012 0.000 0.788 178 G HN 0.719 nan 8.290 nan 0.000 0.534 179 N N 0.244 118.971 118.700 0.045 0.000 2.238 179 N HA 0.256 4.997 4.740 0.002 0.000 0.222 179 N C -0.058 175.547 175.510 0.158 0.000 1.133 179 N CA 0.175 53.282 53.050 0.094 0.000 0.854 179 N CB 0.632 39.211 38.487 0.153 0.000 1.041 179 N HN 0.301 nan 8.380 nan 0.000 0.510 180 M N 0.979 120.651 119.600 0.121 0.000 2.518 180 M HA 0.545 5.026 4.480 0.002 0.000 0.300 180 M C -0.710 175.640 176.300 0.085 0.000 1.175 180 M CA -0.802 54.576 55.300 0.129 0.000 0.890 180 M CB 3.002 35.697 32.600 0.159 0.000 1.710 180 M HN -0.079 nan 8.290 nan 0.000 0.453 181 I N -1.750 118.870 120.570 0.084 0.000 2.865 181 I HA 0.697 4.868 4.170 0.002 0.000 0.302 181 I C -1.352 174.805 176.117 0.067 0.000 1.140 181 I CA -0.739 60.592 61.300 0.053 0.000 1.021 181 I CB 2.181 40.198 38.000 0.030 0.000 1.233 181 I HN 0.601 nan 8.210 nan 0.000 0.427 182 c N 4.037 122.655 118.600 0.029 0.000 2.319 182 c HA 0.723 5.293 4.570 0.002 0.000 0.335 182 c C 0.161 174.243 174.090 -0.013 0.000 1.274 182 c CA -0.354 56.002 56.329 0.044 0.000 1.806 182 c CB 0.929 43.455 42.510 0.026 0.000 2.329 182 c HN 0.539 nan 8.230 nan 0.000 0.524 183 V N 4.361 124.270 119.914 -0.008 0.000 2.398 183 V HA 0.330 4.451 4.120 0.002 0.000 0.282 183 V C -0.746 175.270 176.094 -0.131 0.000 1.014 183 V CA -0.269 61.911 62.300 -0.201 0.000 0.838 183 V CB 0.362 31.870 31.823 -0.525 0.000 1.018 183 V HN 0.701 nan 8.190 nan 0.000 0.432 184 F N 4.112 124.074 119.950 0.020 0.000 2.411 184 F HA 0.405 4.933 4.527 0.001 0.000 0.355 184 F C 1.345 177.149 175.800 0.007 0.000 1.117 184 F CA -0.531 57.476 58.000 0.010 0.000 1.139 184 F CB 1.186 40.193 39.000 0.011 0.000 1.120 184 F HN 0.331 nan 8.300 nan 0.000 0.493 185 L N 2.562 123.860 121.223 0.125 0.000 2.353 185 L HA -0.147 4.194 4.340 0.002 0.000 0.220 185 L C 2.289 179.203 176.870 0.074 0.000 1.133 185 L CA 0.918 55.797 54.840 0.066 0.000 0.798 185 L CB -0.323 41.754 42.059 0.029 0.000 0.922 185 L HN 0.668 nan 8.230 nan 0.000 0.445 186 E N 0.871 121.138 120.200 0.112 0.000 2.479 186 E HA 0.076 4.427 4.350 0.002 0.000 0.193 186 E C 0.707 177.345 176.600 0.064 0.000 1.049 186 E CA 0.620 57.062 56.400 0.070 0.000 0.870 186 E CB 0.163 29.896 29.700 0.056 0.000 0.944 186 E HN 0.230 nan 8.360 nan 0.000 0.492 187 G N 2.194 111.054 108.800 0.100 0.000 3.396 187 G HA2 -0.257 3.704 3.960 0.002 0.000 0.682 187 G HA3 -0.257 3.704 3.960 0.002 0.000 0.682 187 G C -0.680 174.249 174.900 0.049 0.000 0.924 187 G CA 0.014 45.164 45.100 0.084 0.000 0.770 187 G HN 0.258 nan 8.290 nan 0.000 0.484 188 K N 0.541 120.976 120.400 0.058 0.000 6.999 188 K HA -0.029 4.292 4.320 0.002 0.000 0.712 188 K C -0.258 176.483 176.600 0.234 0.000 2.465 188 K CA 1.681 58.040 56.287 0.119 0.000 1.780 188 K CB -0.140 32.391 32.500 0.053 0.000 1.897 188 K HN 1.258 nan 8.250 nan 0.000 0.299 189 D N 0.011 120.511 120.400 0.167 0.000 2.808 189 D HA 0.242 4.883 4.640 0.002 0.000 0.294 189 D C -1.029 175.347 176.300 0.126 0.000 1.278 189 D CA 0.215 54.314 54.000 0.165 0.000 0.756 189 D CB 0.949 41.832 40.800 0.137 0.000 1.271 189 D HN 0.330 nan 8.370 nan 0.000 0.425 190 S N -0.356 115.429 115.700 0.141 0.000 2.681 190 S HA 0.783 5.254 4.470 0.002 0.000 0.270 190 S C 0.082 174.723 174.600 0.069 0.000 1.209 190 S CA -0.441 57.824 58.200 0.108 0.000 0.988 190 S CB 1.419 64.709 63.200 0.149 0.000 1.006 190 S HN 0.783 nan 8.310 nan 0.000 0.558 191 c N -0.604 118.039 118.600 0.072 0.000 3.276 191 c HA 0.511 5.082 4.570 0.002 0.000 0.370 191 c C -1.386 172.781 174.090 0.128 0.000 1.624 191 c CA -0.519 55.857 56.329 0.078 0.000 1.179 191 c CB 0.744 43.282 42.510 0.048 0.000 1.909 191 c HN 0.986 nan 8.230 nan 0.000 0.434 192 Q N 0.817 120.712 119.800 0.157 0.000 2.262 192 Q HA 0.405 4.746 4.340 0.002 0.000 0.298 192 Q C 0.925 177.126 176.000 0.334 0.000 1.083 192 Q CA 2.086 58.032 55.803 0.239 0.000 0.962 192 Q CB -0.008 28.890 28.738 0.268 0.000 1.104 192 Q HN 1.470 nan 8.270 nan 0.000 0.376 193 G N 2.717 111.706 108.800 0.314 0.000 2.253 193 G HA2 -0.202 3.759 3.960 0.002 0.000 0.209 193 G HA3 -0.202 3.759 3.960 0.002 0.000 0.209 193 G C 0.494 175.621 174.900 0.378 0.000 0.997 193 G CA 0.065 45.398 45.100 0.389 0.000 0.640 193 G HN 0.600 nan 8.290 nan 0.000 0.496 194 D N 0.999 121.553 120.400 0.256 0.000 2.346 194 D HA 0.209 4.850 4.640 0.002 0.000 0.206 194 D C 1.357 177.755 176.300 0.164 0.000 1.001 194 D CA 0.631 54.751 54.000 0.199 0.000 0.871 194 D CB 0.166 41.048 40.800 0.136 0.000 0.943 194 D HN 0.314 nan 8.370 nan 0.000 0.518 195 S N -0.454 115.346 115.700 0.166 0.000 2.599 195 S HA 0.218 4.689 4.470 0.002 0.000 0.303 195 S C 1.554 176.183 174.600 0.048 0.000 1.267 195 S CA 1.036 59.324 58.200 0.148 0.000 1.055 195 S CB 0.626 63.981 63.200 0.259 0.000 0.790 195 S HN 0.507 nan 8.310 nan 0.000 0.500 196 G N 2.416 111.239 108.800 0.037 0.000 2.234 196 G HA2 -0.212 3.749 3.960 0.002 0.000 0.260 196 G HA3 -0.212 3.749 3.960 0.002 0.000 0.260 196 G C 0.480 175.416 174.900 0.061 0.000 0.987 196 G CA 0.137 45.237 45.100 0.001 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.532 197 G N 0.821 109.681 108.800 0.099 0.000 2.651 197 G HA2 0.567 4.528 3.960 0.002 0.000 0.260 197 G HA3 0.567 4.528 3.960 0.002 0.000 0.260 197 G C -1.795 173.191 174.900 0.144 0.000 1.216 197 G CA -0.088 45.085 45.100 0.123 0.000 0.913 197 G HN 0.406 nan 8.290 nan 0.000 0.535 198 P HA 0.387 nan 4.420 nan 0.000 0.284 198 P C -0.961 176.404 177.300 0.107 0.000 1.258 198 P CA -0.504 62.688 63.100 0.154 0.000 0.824 198 P CB 2.056 33.919 31.700 0.271 0.000 1.038 199 V N 2.774 122.712 119.914 0.039 0.000 2.398 199 V HA 0.192 4.313 4.120 0.002 0.000 0.282 199 V C 0.066 176.127 176.094 -0.056 0.000 1.014 199 V CA -0.609 61.654 62.300 -0.062 0.000 0.838 199 V CB 1.753 33.444 31.823 -0.220 0.000 1.018 199 V HN 0.267 nan 8.190 nan 0.000 0.432 200 V N 3.749 123.646 119.914 -0.029 0.000 2.435 200 V HA 0.511 4.632 4.120 0.002 0.000 0.290 200 V C -0.170 175.897 176.094 -0.045 0.000 1.030 200 V CA -0.360 61.904 62.300 -0.060 0.000 0.881 200 V CB 1.765 33.541 31.823 -0.079 0.000 0.983 200 V HN 0.949 nan 8.190 nan 0.000 0.445 201 c N 4.022 122.587 118.600 -0.058 0.000 2.364 201 c HA 0.514 5.085 4.570 0.002 0.000 0.324 201 c C 0.752 174.819 174.090 -0.038 0.000 1.234 201 c CA -1.089 55.213 56.329 -0.045 0.000 1.417 201 c CB 0.278 42.754 42.510 -0.057 0.000 2.101 201 c HN 1.032 nan 8.230 nan 0.000 0.466 202 N N 1.610 120.296 118.700 -0.023 0.000 2.714 202 N HA -0.151 4.590 4.740 0.002 0.000 0.252 202 N C 1.015 176.509 175.510 -0.027 0.000 1.014 202 N CA 1.925 54.964 53.050 -0.018 0.000 0.735 202 N CB -1.103 37.373 38.487 -0.019 0.000 0.924 202 N HN 2.011 nan 8.380 nan 0.000 0.540 203 G N -1.454 107.327 108.800 -0.032 0.000 2.168 203 G HA2 -0.349 3.612 3.960 0.002 0.000 0.263 203 G HA3 -0.349 3.612 3.960 0.002 0.000 0.263 203 G C 0.063 174.907 174.900 -0.093 0.000 0.977 203 G CA 1.029 46.096 45.100 -0.054 0.000 0.659 203 G HN 0.744 nan 8.290 nan 0.000 0.533 210 Q N 1.940 121.716 119.800 -0.039 0.000 2.339 210 Q HA 0.462 4.803 4.340 0.002 0.000 0.205 210 Q C 0.675 176.678 176.000 0.005 0.000 0.925 210 Q CA 0.911 56.702 55.803 -0.020 0.000 0.898 210 Q CB 1.323 30.032 28.738 -0.048 0.000 1.013 210 Q HN 0.735 nan 8.270 nan 0.000 0.504 211 G N 0.062 108.859 108.800 -0.006 0.000 2.660 211 G HA2 0.659 4.620 3.960 0.002 0.000 0.294 211 G HA3 0.659 4.620 3.960 0.002 0.000 0.294 211 G C -1.331 173.648 174.900 0.132 0.000 1.369 211 G CA -0.584 44.549 45.100 0.054 0.000 0.912 211 G HN 0.021 nan 8.290 nan 0.000 0.479 212 I N 1.106 121.814 120.570 0.230 0.000 2.418 212 I HA 0.230 4.401 4.170 0.002 0.000 0.287 212 I C 0.100 176.396 176.117 0.298 0.000 1.008 212 I CA -1.019 60.411 61.300 0.216 0.000 1.104 212 I CB 2.230 40.300 38.000 0.117 0.000 1.264 212 I HN 0.131 nan 8.210 nan 0.000 0.438 213 V N 5.407 125.493 119.914 0.286 0.000 2.584 213 V HA -0.056 4.065 4.120 0.002 0.000 0.303 213 V C 0.809 176.913 176.094 0.016 0.000 1.035 213 V CA 0.894 63.229 62.300 0.058 0.000 1.172 213 V CB 0.787 32.678 31.823 0.113 0.000 0.896 213 V HN 0.981 nan 8.190 nan 0.000 0.486 214 S N 4.807 120.415 115.700 -0.152 0.000 3.627 214 S HA 0.379 4.850 4.470 0.002 0.000 0.190 214 S C -0.100 174.572 174.600 0.119 0.000 0.880 214 S CA 0.016 58.285 58.200 0.115 0.000 0.894 214 S CB 0.553 63.863 63.200 0.184 0.000 1.095 214 S HN 0.873 nan 8.310 nan 0.000 0.655 215 W N 0.491 121.647 121.300 -0.240 0.000 3.018 215 W HA 0.695 5.354 4.660 -0.001 0.000 0.382 215 W C -0.404 175.966 176.519 -0.248 0.000 1.161 215 W CA -0.445 56.770 57.345 -0.217 0.000 1.144 215 W CB 0.356 29.694 29.460 -0.204 0.000 1.499 215 W HN 0.738 nan 8.180 nan 0.000 0.596 216 G N -0.383 108.435 108.800 0.029 0.000 2.325 216 G HA2 0.393 4.354 3.960 0.002 0.000 0.297 216 G HA3 0.393 4.354 3.960 0.002 0.000 0.297 216 G C -2.337 172.770 174.900 0.345 0.000 1.448 216 G CA -0.956 44.036 45.100 -0.179 0.000 0.838 216 G HN 0.434 nan 8.290 nan 0.000 0.579 220 c N 1.002 119.666 118.600 0.107 0.000 3.327 220 c HA 0.778 5.348 4.570 0.002 0.000 0.192 220 c C -0.574 173.562 174.090 0.077 0.000 1.603 220 c CA -0.590 55.790 56.329 0.085 0.000 1.222 220 c CB -0.676 41.872 42.510 0.064 0.000 1.981 220 c HN 0.586 nan 8.230 nan 0.000 0.563 221 Q N 0.159 120.009 119.800 0.083 0.000 2.852 221 Q HA 0.126 4.467 4.340 0.002 0.000 0.250 221 Q C -1.308 174.728 176.000 0.059 0.000 0.988 221 Q CA -0.454 55.393 55.803 0.073 0.000 0.905 221 Q CB 0.871 29.666 28.738 0.095 0.000 1.896 221 Q HN 0.410 nan 8.270 nan 0.000 0.464 222 K N 1.491 121.917 120.400 0.043 0.000 2.511 222 K HA 0.020 4.341 4.320 0.002 0.000 0.280 222 K C 0.699 177.305 176.600 0.010 0.000 1.008 222 K CA 0.694 56.999 56.287 0.030 0.000 1.050 222 K CB 0.035 32.548 32.500 0.022 0.000 0.889 222 K HN 0.739 nan 8.250 nan 0.000 0.484 223 N N 1.404 120.104 118.700 -0.000 0.000 2.708 223 N HA -0.230 4.511 4.740 0.002 0.000 0.249 223 N C -1.049 174.388 175.510 -0.121 0.000 1.097 223 N CA 0.516 53.538 53.050 -0.047 0.000 0.710 223 N CB -0.152 38.305 38.487 -0.051 0.000 1.032 223 N HN 0.369 nan 8.380 nan 0.000 0.551 224 K N 0.266 120.624 120.400 -0.070 0.000 3.029 224 K HA 0.297 4.618 4.320 0.002 0.000 0.169 224 K C -2.424 174.205 176.600 0.049 0.000 1.090 224 K CA -1.068 55.156 56.287 -0.105 0.000 0.883 224 K CB 1.543 34.059 32.500 0.027 0.000 1.080 224 K HN 0.263 nan 8.250 nan 0.000 0.613 225 P HA 0.026 nan 4.420 nan 0.000 0.272 225 P C 0.436 177.783 177.300 0.077 0.000 1.254 225 P CA -0.078 63.075 63.100 0.089 0.000 0.795 225 P CB 0.814 32.548 31.700 0.058 0.000 1.022 226 G N -0.591 108.245 108.800 0.059 0.000 2.503 226 G HA2 0.440 4.401 3.960 0.002 0.000 0.257 226 G HA3 0.440 4.401 3.960 0.002 0.000 0.257 226 G C -0.644 174.077 174.900 -0.299 0.000 1.214 226 G CA -0.456 44.549 45.100 -0.159 0.000 0.839 226 G HN 0.341 nan 8.290 nan 0.000 0.559 227 V N 1.550 120.959 119.914 -0.843 0.000 2.483 227 V HA 0.497 4.618 4.120 0.002 0.000 0.295 227 V C -0.940 174.729 176.094 -0.709 0.000 1.035 227 V CA -0.586 61.220 62.300 -0.823 0.000 0.896 227 V CB 0.909 31.675 31.823 -1.763 0.000 0.986 227 V HN 0.622 nan 8.190 nan 0.000 0.447 228 Y N 0.547 120.733 120.300 -0.190 0.000 2.536 228 Y HA 0.500 5.051 4.550 0.002 0.000 0.347 228 Y C 0.721 176.639 175.900 0.030 0.000 1.000 228 Y CA -1.015 57.056 58.100 -0.049 0.000 1.051 228 Y CB 1.699 40.136 38.460 -0.038 0.000 1.259 228 Y HN 0.527 nan 8.280 nan 0.000 0.468 229 T N 1.980 116.662 114.554 0.214 0.000 2.888 229 T HA 0.067 4.418 4.350 0.002 0.000 0.301 229 T C 0.080 174.906 174.700 0.211 0.000 1.001 229 T CA -0.453 61.757 62.100 0.182 0.000 1.147 229 T CB 0.132 69.045 68.868 0.075 0.000 0.931 229 T HN 0.389 nan 8.240 nan 0.000 0.541 230 K N 3.960 124.508 120.400 0.247 0.000 2.127 230 K HA 0.204 4.525 4.320 0.002 0.000 0.261 230 K C 1.114 177.880 176.600 0.276 0.000 1.129 230 K CA -0.327 56.075 56.287 0.192 0.000 0.993 230 K CB -0.283 32.288 32.500 0.120 0.000 1.410 230 K HN 0.403 nan 8.250 nan 0.000 0.380 231 V N 2.837 122.896 119.914 0.242 0.000 2.380 231 V HA -0.386 3.735 4.120 0.002 0.000 0.251 231 V C 2.375 178.595 176.094 0.210 0.000 1.063 231 V CA 1.978 64.445 62.300 0.278 0.000 1.055 231 V CB -1.175 30.740 31.823 0.153 0.000 0.657 231 V HN 0.999 nan 8.190 nan 0.000 0.455 232 c N 0.436 119.097 118.600 0.102 0.000 2.409 232 c HA -0.098 4.473 4.570 0.002 0.000 0.288 232 c C 2.082 176.173 174.090 0.001 0.000 1.395 232 c CA 0.760 57.115 56.329 0.044 0.000 1.792 232 c CB -1.702 40.816 42.510 0.013 0.000 1.847 232 c HN 0.608 nan 8.230 nan 0.000 0.534 233 N N -0.537 118.126 118.700 -0.062 0.000 2.336 233 N HA 0.109 4.850 4.740 0.002 0.000 0.189 233 N C 0.378 175.634 175.510 -0.424 0.000 1.113 233 N CA 0.650 53.536 53.050 -0.274 0.000 0.858 233 N CB -0.169 38.055 38.487 -0.438 0.000 0.970 233 N HN 0.741 nan 8.380 nan 0.000 0.471 234 Y N -0.867 119.491 120.300 0.097 0.000 2.557 234 Y HA 0.236 4.787 4.550 0.001 0.000 0.247 234 Y C 1.829 177.852 175.900 0.205 0.000 1.164 234 Y CA -0.250 57.964 58.100 0.191 0.000 1.218 234 Y CB 0.266 38.858 38.460 0.219 0.000 1.210 234 Y HN -0.213 nan 8.280 nan 0.000 0.529 235 V N 0.474 120.509 119.914 0.202 0.000 2.392 235 V HA -0.350 3.771 4.120 0.002 0.000 0.249 235 V C 2.214 178.368 176.094 0.100 0.000 1.059 235 V CA 2.405 64.779 62.300 0.124 0.000 1.051 235 V CB -0.500 31.358 31.823 0.059 0.000 0.658 235 V HN 0.489 nan 8.190 nan 0.000 0.455 236 N N -0.705 118.063 118.700 0.114 0.000 2.106 236 N HA -0.243 4.498 4.740 0.002 0.000 0.188 236 N C 1.598 177.185 175.510 0.127 0.000 1.029 236 N CA 1.864 54.967 53.050 0.089 0.000 0.848 236 N CB -0.408 38.130 38.487 0.085 0.000 1.007 236 N HN 0.577 nan 8.380 nan 0.000 0.423 237 W N 0.996 122.338 121.300 0.072 0.000 2.363 237 W HA 0.035 4.697 4.660 0.003 0.000 0.296 237 W C 1.758 178.285 176.519 0.013 0.000 1.212 237 W CA 1.226 58.619 57.345 0.080 0.000 1.260 237 W CB -0.320 29.285 29.460 0.240 0.000 1.131 237 W HN 0.104 nan 8.180 nan 0.000 0.530 238 I N 0.398 120.952 120.570 -0.027 0.000 2.179 238 I HA -0.358 3.813 4.170 0.002 0.000 0.242 238 I C 2.580 178.447 176.117 -0.417 0.000 1.088 238 I CA 1.566 62.681 61.300 -0.309 0.000 1.357 238 I CB -0.711 37.255 38.000 -0.056 0.000 1.051 238 I HN 0.079 nan 8.210 nan 0.000 0.409 239 Q N 0.337 119.990 119.800 -0.244 0.000 2.119 239 Q HA -0.218 4.123 4.340 0.002 0.000 0.201 239 Q C 2.164 178.000 176.000 -0.274 0.000 0.972 239 Q CA 1.237 56.895 55.803 -0.242 0.000 0.847 239 Q CB -0.212 28.448 28.738 -0.130 0.000 0.903 239 Q HN 0.634 nan 8.270 nan 0.000 0.433 240 Q N -0.112 119.539 119.800 -0.250 0.000 2.167 240 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 240 Q C 1.962 177.769 176.000 -0.322 0.000 0.970 240 Q CA 1.405 57.076 55.803 -0.221 0.000 0.855 240 Q CB 0.026 28.683 28.738 -0.134 0.000 0.911 240 Q HN 0.312 nan 8.270 nan 0.000 0.438 241 T N 1.286 115.516 114.554 -0.540 0.000 2.777 241 T HA -0.046 4.305 4.350 0.002 0.000 0.266 241 T C 1.878 176.211 174.700 -0.611 0.000 1.040 241 T CA 0.773 62.504 62.100 -0.615 0.000 1.141 241 T CB -0.077 68.187 68.868 -1.008 0.000 0.868 241 T HN 0.197 nan 8.240 nan 0.000 0.444 242 I N 1.299 121.387 120.570 -0.803 0.000 2.315 242 I HA -0.140 4.031 4.170 0.002 0.000 0.248 242 I C 2.882 178.780 176.117 -0.364 0.000 1.117 242 I CA 0.994 61.729 61.300 -0.942 0.000 1.404 242 I CB -0.434 36.962 38.000 -1.006 0.000 1.071 242 I HN 0.191 nan 8.210 nan 0.000 0.419 243 A N 0.704 123.363 122.820 -0.269 0.000 1.930 243 A HA 0.001 4.322 4.320 0.002 0.000 0.217 243 A C 2.299 179.838 177.584 -0.075 0.000 1.175 243 A CA 1.492 53.451 52.037 -0.129 0.000 0.627 243 A CB -0.558 18.373 19.000 -0.114 0.000 0.815 243 A HN 0.403 nan 8.150 nan 0.000 0.443 244 A N -0.796 121.964 122.820 -0.100 0.000 2.276 244 A HA 0.270 4.591 4.320 0.002 0.000 0.212 244 A C 0.540 178.132 177.584 0.012 0.000 1.230 244 A CA -0.060 51.950 52.037 -0.044 0.000 0.844 244 A CB -0.272 18.692 19.000 -0.060 0.000 0.860 244 A HN 0.497 nan 8.150 nan 0.000 0.486 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.167 53.050 0.195 0.000 0.885 245 N CB 0.000 38.695 38.487 0.347 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667