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 1hyz_1_A DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDXT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAAXWWAGIK QEFGXXXXXX XQGVIESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNKK RKGXXXGYSA GERIVDIIAT DATA SEQUENCE DIQT 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.559 174.600 -0.068 0.000 1.055 57 S CA 0.000 58.167 58.200 -0.056 0.000 1.107 57 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 58 P HA 0.064 nan 4.420 nan 0.000 0.219 58 P C 1.159 178.600 177.300 0.235 0.000 1.146 58 P CA 1.114 64.284 63.100 0.116 0.000 0.808 58 P CB 0.078 31.838 31.700 0.100 0.000 0.779 59 G N -1.545 107.355 108.800 0.166 0.000 3.337 59 G HA2 0.216 4.175 3.960 -0.002 0.000 0.246 59 G HA3 0.216 4.175 3.960 -0.002 0.000 0.246 59 G C 0.267 175.334 174.900 0.278 0.000 1.131 59 G CA -0.167 45.092 45.100 0.264 0.000 0.773 59 G HN 0.208 nan 8.290 nan 0.000 0.544 60 I N 0.436 121.047 120.570 0.069 0.000 2.353 60 I HA 0.448 4.616 4.170 -0.002 0.000 0.293 60 I C -0.656 175.430 176.117 -0.052 0.000 0.992 60 I CA -0.825 60.513 61.300 0.064 0.000 1.268 60 I CB 1.206 39.183 38.000 -0.038 0.000 1.387 60 I HN -0.000 nan 8.210 nan 0.000 0.478 61 W N 4.005 125.357 121.300 0.087 0.000 2.882 61 W HA 0.571 5.230 4.660 -0.002 0.000 0.345 61 W C -0.424 176.175 176.519 0.133 0.000 1.125 61 W CA -0.592 56.825 57.345 0.121 0.000 1.167 61 W CB 1.421 30.984 29.460 0.172 0.000 1.431 61 W HN 0.250 nan 8.180 nan 0.000 0.543 62 Q N 2.161 122.179 119.800 0.363 0.000 2.330 62 Q HA 0.639 4.978 4.340 -0.002 0.000 0.269 62 Q C -2.027 174.132 176.000 0.264 0.000 1.022 62 Q CA -0.617 55.353 55.803 0.278 0.000 0.796 62 Q CB 1.484 30.329 28.738 0.178 0.000 1.271 62 Q HN 0.425 nan 8.270 nan 0.000 0.450 63 L N 4.165 125.514 121.223 0.209 0.000 2.376 63 L HA 0.682 5.021 4.340 -0.002 0.000 0.275 63 L C -1.515 175.336 176.870 -0.032 0.000 0.987 63 L CA 0.075 54.986 54.840 0.119 0.000 0.828 63 L CB 1.650 43.837 42.059 0.213 0.000 1.249 63 L HN 0.856 nan 8.230 nan 0.000 0.409 67 H N 1.153 120.209 119.070 -0.022 0.000 2.492 67 H HA 0.916 5.471 4.556 -0.002 0.000 0.345 67 H C -0.691 174.632 175.328 -0.009 0.000 1.136 67 H CA -0.946 55.093 56.048 -0.015 0.000 1.202 67 H CB 1.755 31.508 29.762 -0.015 0.000 1.524 67 H HN 0.688 nan 8.280 nan 0.000 0.506 68 L N 1.561 122.840 121.223 0.092 0.000 2.641 68 L HA 0.207 4.546 4.340 -0.002 0.000 0.261 68 L C -0.452 176.447 176.870 0.048 0.000 0.926 68 L CA -0.149 54.724 54.840 0.055 0.000 0.917 68 L CB 1.327 43.403 42.059 0.028 0.000 1.361 68 L HN 0.926 nan 8.230 nan 0.000 0.417 69 E N 3.435 123.661 120.200 0.043 0.000 2.586 69 E HA -0.245 4.104 4.350 -0.002 0.000 0.259 69 E C 0.999 177.624 176.600 0.042 0.000 1.107 69 E CA 0.841 57.263 56.400 0.037 0.000 0.754 69 E CB -1.392 28.328 29.700 0.034 0.000 1.335 69 E HN 1.321 nan 8.360 nan 0.000 0.411 70 G N -0.207 108.624 108.800 0.053 0.000 2.162 70 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.260 70 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.260 70 G C 0.151 175.090 174.900 0.066 0.000 0.976 70 G CA 0.976 46.109 45.100 0.055 0.000 0.655 70 G HN 0.269 nan 8.290 nan 0.000 0.533 71 K N -0.548 119.889 120.400 0.062 0.000 2.281 71 K HA 0.698 5.017 4.320 -0.002 0.000 0.242 71 K C -0.294 176.306 176.600 -0.001 0.000 0.971 71 K CA -0.945 55.364 56.287 0.036 0.000 0.834 71 K CB 2.802 35.315 32.500 0.022 0.000 1.181 71 K HN 0.021 nan 8.250 nan 0.000 0.435 72 V N 2.892 122.773 119.914 -0.055 0.000 2.427 72 V HA 0.409 4.527 4.120 -0.002 0.000 0.286 72 V C -0.203 175.807 176.094 -0.141 0.000 1.034 72 V CA -0.734 61.450 62.300 -0.194 0.000 0.893 72 V CB 1.074 32.782 31.823 -0.190 0.000 0.982 72 V HN 0.559 nan 8.190 nan 0.000 0.452 73 I N 5.165 125.621 120.570 -0.189 0.000 2.406 73 I HA 0.442 4.610 4.170 -0.002 0.000 0.290 73 I C -0.453 175.557 176.117 -0.177 0.000 0.999 73 I CA -0.410 60.812 61.300 -0.130 0.000 1.124 73 I CB 1.831 39.778 38.000 -0.088 0.000 1.289 73 I HN 0.420 nan 8.210 nan 0.000 0.441 74 L N 7.346 128.462 121.223 -0.177 0.000 2.292 74 L HA 0.592 4.931 4.340 -0.002 0.000 0.284 74 L C -0.934 175.771 176.870 -0.275 0.000 1.065 74 L CA -0.532 54.125 54.840 -0.306 0.000 0.806 74 L CB 1.257 43.013 42.059 -0.504 0.000 1.175 74 L HN 0.350 nan 8.230 nan 0.000 0.431 75 V N 4.588 124.363 119.914 -0.233 0.000 2.483 75 V HA 0.668 4.786 4.120 -0.002 0.000 0.297 75 V C -0.103 175.967 176.094 -0.040 0.000 1.027 75 V CA -0.557 61.681 62.300 -0.103 0.000 0.855 75 V CB 1.529 33.311 31.823 -0.069 0.000 0.995 75 V HN 0.844 nan 8.190 nan 0.000 0.424 76 A N 4.653 127.550 122.820 0.129 0.000 2.342 76 A HA 0.908 5.227 4.320 -0.002 0.000 0.323 76 A C -0.868 176.956 177.584 0.400 0.000 1.125 76 A CA -0.574 51.663 52.037 0.332 0.000 0.785 76 A CB 1.644 20.974 19.000 0.550 0.000 1.221 76 A HN 0.707 nan 8.150 nan 0.000 0.463 77 V N 3.428 123.557 119.914 0.359 0.000 2.487 77 V HA 0.261 4.380 4.120 -0.002 0.000 0.298 77 V C 0.112 176.180 176.094 -0.042 0.000 1.028 77 V CA -0.599 61.797 62.300 0.160 0.000 0.860 77 V CB 1.457 33.303 31.823 0.038 0.000 0.991 77 V HN 0.972 nan 8.190 nan 0.000 0.427 78 H N 4.155 122.867 119.070 -0.597 0.000 2.944 78 H HA 0.194 4.748 4.556 -0.003 0.000 0.278 78 H C 0.708 175.710 175.328 -0.545 0.000 1.083 78 H CA -0.173 55.124 56.048 -1.251 0.000 1.479 78 H CB 1.712 30.529 29.762 -1.576 0.000 1.486 78 H HN 0.507 nan 8.280 nan 0.000 0.493 79 V N 5.359 124.864 119.914 -0.682 0.000 2.287 79 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 79 V C 2.607 178.434 176.094 -0.444 0.000 1.053 79 V CA 2.215 64.255 62.300 -0.433 0.000 1.027 79 V CB -0.973 30.665 31.823 -0.308 0.000 0.646 79 V HN 0.895 nan 8.190 nan 0.000 0.447 80 A N -0.042 122.382 122.820 -0.659 0.000 2.067 80 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 80 A C 2.317 179.763 177.584 -0.231 0.000 1.158 80 A CA 2.012 53.812 52.037 -0.395 0.000 0.661 80 A CB -0.313 18.466 19.000 -0.368 0.000 0.801 80 A HN 0.712 nan 8.150 nan 0.000 0.452 81 S N -3.859 111.729 115.700 -0.187 0.000 2.549 81 S HA 0.428 4.897 4.470 -0.002 0.000 0.225 81 S C 1.383 175.992 174.600 0.014 0.000 1.039 81 S CA 1.100 59.292 58.200 -0.013 0.000 0.942 81 S CB 0.132 63.387 63.200 0.092 0.000 0.881 81 S HN 1.829 nan 8.310 nan 0.000 0.503 82 G N 0.903 109.697 108.800 -0.009 0.000 2.159 82 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.256 82 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.256 82 G C -0.133 174.896 174.900 0.214 0.000 0.977 82 G CA 0.278 45.425 45.100 0.079 0.000 0.652 82 G HN 0.799 nan 8.290 nan 0.000 0.531 83 Y N 0.653 120.956 120.300 0.005 0.000 2.346 83 Y HA 0.631 5.180 4.550 -0.000 0.000 0.330 83 Y C 0.521 176.451 175.900 0.051 0.000 1.178 83 Y CA -0.336 57.779 58.100 0.024 0.000 1.331 83 Y CB 0.409 38.770 38.460 -0.166 0.000 1.253 83 Y HN 0.197 nan 8.280 nan 0.000 0.529 84 I N 5.240 125.560 120.570 -0.416 0.000 2.740 84 I HA 0.346 4.515 4.170 -0.002 0.000 0.303 84 I C -1.030 174.906 176.117 -0.302 0.000 1.044 84 I CA -0.955 60.213 61.300 -0.221 0.000 1.064 84 I CB 2.100 39.956 38.000 -0.240 0.000 1.249 84 I HN 0.584 nan 8.210 nan 0.000 0.433 85 E N 4.001 124.249 120.200 0.081 0.000 2.256 85 E HA 0.732 5.081 4.350 -0.002 0.000 0.268 85 E C -1.340 175.411 176.600 0.253 0.000 0.877 85 E CA -0.793 55.711 56.400 0.173 0.000 0.757 85 E CB 2.701 32.574 29.700 0.289 0.000 1.183 85 E HN 0.625 nan 8.360 nan 0.000 0.418 86 A N 2.669 125.611 122.820 0.204 0.000 2.527 86 A HA 0.760 5.079 4.320 -0.002 0.000 0.293 86 A C -1.005 176.709 177.584 0.216 0.000 1.117 86 A CA -0.699 51.443 52.037 0.175 0.000 0.723 86 A CB 1.926 20.960 19.000 0.057 0.000 1.313 86 A HN 0.484 nan 8.150 nan 0.000 0.411 87 E N -0.136 120.166 120.200 0.170 0.000 2.392 87 E HA 0.417 4.765 4.350 -0.002 0.000 0.279 87 E C -1.584 175.059 176.600 0.071 0.000 0.964 87 E CA -0.588 55.912 56.400 0.167 0.000 0.777 87 E CB 2.136 32.001 29.700 0.276 0.000 1.249 87 E HN 0.366 nan 8.360 nan 0.000 0.449 88 V N 3.286 123.237 119.914 0.062 0.000 2.407 88 V HA 0.391 4.510 4.120 -0.002 0.000 0.278 88 V C 0.450 176.565 176.094 0.035 0.000 1.037 88 V CA -0.462 61.853 62.300 0.026 0.000 0.900 88 V CB 0.501 32.339 31.823 0.024 0.000 0.983 88 V HN 0.482 nan 8.190 nan 0.000 0.459 89 I N 3.418 123.995 120.570 0.011 0.000 2.648 89 I HA 0.583 4.752 4.170 -0.002 0.000 0.304 89 I C -1.736 174.386 176.117 0.009 0.000 1.009 89 I CA -2.370 58.945 61.300 0.026 0.000 1.114 89 I CB 1.791 39.810 38.000 0.030 0.000 1.293 89 I HN 0.307 nan 8.210 nan 0.000 0.449 90 P HA 0.019 nan 4.420 nan 0.000 0.215 90 P C 0.169 177.474 177.300 0.008 0.000 1.157 90 P CA 1.191 64.294 63.100 0.005 0.000 0.863 90 P CB 0.135 31.834 31.700 -0.002 0.000 0.787 91 A N -1.010 121.816 122.820 0.010 0.000 2.587 91 A HA 0.378 4.697 4.320 -0.002 0.000 0.293 91 A C -0.797 176.796 177.584 0.014 0.000 1.087 91 A CA -0.620 51.426 52.037 0.016 0.000 0.692 91 A CB 0.849 19.858 19.000 0.016 0.000 1.291 91 A HN -0.004 nan 8.150 nan 0.000 0.407 92 E N 1.580 121.793 120.200 0.021 0.000 1.852 92 E HA 0.275 4.624 4.350 -0.002 0.000 0.276 92 E C 0.038 176.653 176.600 0.025 0.000 1.163 92 E CA 0.255 56.665 56.400 0.017 0.000 1.117 92 E CB -0.254 29.470 29.700 0.041 0.000 1.124 92 E HN 0.680 nan 8.360 nan 0.000 0.458 93 T N -1.057 113.515 114.554 0.029 0.000 2.949 93 T HA 0.479 4.827 4.350 -0.002 0.000 0.287 93 T C 1.304 176.037 174.700 0.056 0.000 1.034 93 T CA -0.334 61.787 62.100 0.037 0.000 1.018 93 T CB 1.626 70.512 68.868 0.030 0.000 1.135 93 T HN 0.147 nan 8.240 nan 0.000 0.532 94 G N 0.302 109.138 108.800 0.060 0.000 2.446 94 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 94 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 94 G C 1.253 176.210 174.900 0.095 0.000 1.168 94 G CA 0.854 46.004 45.100 0.084 0.000 0.771 94 G HN 0.691 nan 8.290 nan 0.000 0.551 95 Q N 0.600 120.445 119.800 0.074 0.000 2.077 95 Q HA -0.087 4.252 4.340 -0.002 0.000 0.206 95 Q C 2.489 178.562 176.000 0.122 0.000 0.989 95 Q CA 1.527 57.374 55.803 0.075 0.000 0.853 95 Q CB -0.305 28.450 28.738 0.029 0.000 0.907 95 Q HN 0.443 nan 8.270 nan 0.000 0.418 96 E N -0.351 119.916 120.200 0.112 0.000 2.106 96 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 96 E C 2.009 178.743 176.600 0.223 0.000 0.984 96 E CA 1.501 57.998 56.400 0.161 0.000 0.806 96 E CB -0.227 29.534 29.700 0.101 0.000 0.750 96 E HN 0.407 nan 8.360 nan 0.000 0.458 97 T N 1.343 115.999 114.554 0.172 0.000 2.770 97 T HA -0.046 4.303 4.350 -0.002 0.000 0.263 97 T C 2.021 176.865 174.700 0.240 0.000 1.039 97 T CA 1.318 63.536 62.100 0.195 0.000 1.142 97 T CB -0.232 68.750 68.868 0.189 0.000 0.868 97 T HN 0.246 nan 8.240 nan 0.000 0.435 98 A N 0.947 123.885 122.820 0.197 0.000 1.892 98 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 98 A C 2.111 179.803 177.584 0.180 0.000 1.188 98 A CA 1.900 54.036 52.037 0.165 0.000 0.631 98 A CB -1.213 17.872 19.000 0.141 0.000 0.822 98 A HN 0.556 nan 8.150 nan 0.000 0.447 99 Y N -0.805 119.544 120.300 0.081 0.000 2.128 99 Y HA -0.238 4.311 4.550 -0.001 0.000 0.284 99 Y C 2.056 177.990 175.900 0.057 0.000 1.154 99 Y CA 1.931 60.059 58.100 0.048 0.000 1.149 99 Y CB -0.709 37.778 38.460 0.044 0.000 0.976 99 Y HN 0.364 nan 8.280 nan 0.000 0.505 100 F N -0.041 119.896 119.950 -0.023 0.000 2.102 100 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 100 F C 2.015 177.739 175.800 -0.126 0.000 1.105 100 F CA 1.757 59.703 58.000 -0.091 0.000 1.239 100 F CB -0.701 38.311 39.000 0.021 0.000 0.991 100 F HN 0.049 nan 8.300 nan 0.000 0.474 101 L N -0.353 120.976 121.223 0.176 0.000 2.012 101 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 101 L C 2.484 179.284 176.870 -0.115 0.000 1.073 101 L CA 1.258 56.127 54.840 0.048 0.000 0.748 101 L CB -0.930 41.172 42.059 0.070 0.000 0.891 101 L HN 0.303 nan 8.230 nan 0.000 0.431 102 L N -0.094 121.061 121.223 -0.114 0.000 2.042 102 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 102 L C 2.470 179.194 176.870 -0.243 0.000 1.076 102 L CA 1.815 56.575 54.840 -0.133 0.000 0.749 102 L CB -0.565 41.425 42.059 -0.116 0.000 0.893 102 L HN 0.105 nan 8.230 nan 0.000 0.432 103 K N -0.891 119.257 120.400 -0.420 0.000 2.002 103 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 103 K C 2.069 178.443 176.600 -0.378 0.000 1.048 103 K CA 1.674 57.693 56.287 -0.446 0.000 0.930 103 K CB -0.543 31.605 32.500 -0.587 0.000 0.714 103 K HN 0.265 nan 8.250 nan 0.000 0.438 104 L N 1.258 122.196 121.223 -0.475 0.000 1.989 104 L HA -0.178 4.161 4.340 -0.002 0.000 0.211 104 L C 2.187 178.896 176.870 -0.269 0.000 1.071 104 L CA 2.008 56.597 54.840 -0.418 0.000 0.749 104 L CB -0.670 41.078 42.059 -0.518 0.000 0.890 104 L HN 0.153 nan 8.230 nan 0.000 0.431 105 A N -0.983 121.707 122.820 -0.217 0.000 2.178 105 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 105 A C 2.117 179.645 177.584 -0.093 0.000 1.157 105 A CA 1.238 53.201 52.037 -0.124 0.000 0.689 105 A CB -1.267 17.693 19.000 -0.067 0.000 0.787 105 A HN 0.568 nan 8.150 nan 0.000 0.465 106 G N -1.337 107.389 108.800 -0.122 0.000 2.880 106 G HA2 0.088 4.047 3.960 -0.002 0.000 0.209 106 G HA3 0.088 4.047 3.960 -0.002 0.000 0.209 106 G C 1.558 176.353 174.900 -0.175 0.000 1.157 106 G CA 0.295 45.329 45.100 -0.109 0.000 0.779 106 G HN 0.547 nan 8.290 nan 0.000 0.539 107 R N -1.959 118.401 120.500 -0.233 0.000 2.221 107 R HA 0.249 4.588 4.340 -0.002 0.000 0.195 107 R C -0.197 175.738 176.300 -0.608 0.000 0.956 107 R CA 0.005 55.850 56.100 -0.424 0.000 1.064 107 R CB 0.445 30.515 30.300 -0.383 0.000 1.049 107 R HN 0.350 nan 8.270 nan 0.000 0.534 108 W N 0.735 121.968 121.300 -0.111 0.000 3.031 108 W HA 0.359 5.016 4.660 -0.005 0.000 0.337 108 W C -2.367 174.144 176.519 -0.013 0.000 1.187 108 W CA -2.470 54.855 57.345 -0.033 0.000 1.166 108 W CB 1.186 30.691 29.460 0.075 0.000 1.437 108 W HN -0.266 nan 8.180 nan 0.000 0.551 109 P HA 0.089 nan 4.420 nan 0.000 0.271 109 P C -0.566 176.887 177.300 0.256 0.000 1.380 109 P CA 0.239 63.459 63.100 0.200 0.000 0.992 109 P CB 0.119 31.923 31.700 0.172 0.000 1.230 110 V N 3.414 123.414 119.914 0.143 0.000 2.334 110 V HA 0.317 4.435 4.120 -0.002 0.000 0.267 110 V C 1.611 177.783 176.094 0.130 0.000 1.040 110 V CA 0.302 62.692 62.300 0.150 0.000 0.866 110 V CB 0.346 32.123 31.823 -0.078 0.000 1.019 110 V HN 0.458 nan 8.190 nan 0.000 0.468 111 K N 3.527 124.041 120.400 0.189 0.000 2.141 111 K HA 0.262 4.581 4.320 -0.002 0.000 0.202 111 K C 0.956 177.616 176.600 0.100 0.000 1.045 111 K CA 1.269 57.625 56.287 0.114 0.000 0.971 111 K CB 0.082 32.647 32.500 0.108 0.000 0.795 111 K HN 0.768 nan 8.250 nan 0.000 0.459 112 T N -2.204 112.439 114.554 0.148 0.000 2.912 112 T HA 0.613 4.962 4.350 -0.002 0.000 0.299 112 T C -0.990 173.810 174.700 0.166 0.000 1.052 112 T CA -0.663 61.501 62.100 0.107 0.000 0.996 112 T CB 1.704 70.621 68.868 0.081 0.000 1.070 112 T HN 0.060 nan 8.240 nan 0.000 0.465 113 V N 3.645 123.625 119.914 0.110 0.000 2.448 113 V HA 0.445 4.564 4.120 -0.002 0.000 0.295 113 V C -0.146 176.098 176.094 0.251 0.000 1.025 113 V CA -0.808 61.614 62.300 0.203 0.000 0.859 113 V CB 1.297 33.197 31.823 0.128 0.000 0.988 113 V HN 1.009 nan 8.190 nan 0.000 0.431 114 H N 2.707 121.892 119.070 0.192 0.000 2.502 114 H HA 0.666 5.221 4.556 -0.002 0.000 0.338 114 H C -0.843 174.578 175.328 0.156 0.000 1.155 114 H CA -0.022 56.105 56.048 0.132 0.000 1.237 114 H CB 2.226 32.022 29.762 0.057 0.000 1.534 114 H HN 0.689 nan 8.280 nan 0.000 0.523 115 T N 1.757 115.965 114.554 -0.577 0.000 2.843 115 T HA 0.129 4.478 4.350 -0.002 0.000 0.302 115 T C -0.288 174.106 174.700 -0.510 0.000 1.232 115 T CA -0.669 61.166 62.100 -0.442 0.000 1.009 115 T CB 1.335 69.826 68.868 -0.628 0.000 1.254 115 T HN 0.629 nan 8.240 nan 0.000 0.504 116 D N 1.606 121.850 120.400 -0.258 0.000 2.349 116 D HA 0.170 4.809 4.640 -0.002 0.000 0.214 116 D C 0.240 176.445 176.300 -0.159 0.000 1.063 116 D CA 0.368 54.279 54.000 -0.149 0.000 0.847 116 D CB 0.182 40.954 40.800 -0.047 0.000 0.933 116 D HN 0.559 nan 8.370 nan 0.000 0.513 117 N N -0.176 118.382 118.700 -0.236 0.000 2.716 117 N HA 0.206 4.945 4.740 -0.002 0.000 0.253 117 N C 1.210 176.543 175.510 -0.295 0.000 1.170 117 N CA -0.291 52.635 53.050 -0.206 0.000 0.807 117 N CB 0.773 39.165 38.487 -0.159 0.000 1.183 117 N HN -0.112 nan 8.380 nan 0.000 0.524 118 G N 0.658 109.325 108.800 -0.221 0.000 2.507 118 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.221 118 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.221 118 G C 1.451 176.291 174.900 -0.100 0.000 1.119 118 G CA 1.404 46.407 45.100 -0.161 0.000 0.751 118 G HN 0.609 nan 8.290 nan 0.000 0.574 119 S N 0.552 116.202 115.700 -0.084 0.000 2.489 119 S HA -0.029 4.440 4.470 -0.002 0.000 0.228 119 S C 1.976 176.556 174.600 -0.034 0.000 0.995 119 S CA 0.850 59.032 58.200 -0.029 0.000 0.934 119 S CB -0.247 62.943 63.200 -0.017 0.000 0.771 119 S HN 0.298 nan 8.310 nan 0.000 0.522 120 N N 1.335 119.957 118.700 -0.129 0.000 2.272 120 N HA -0.002 4.736 4.740 -0.002 0.000 0.185 120 N C 0.065 175.615 175.510 0.067 0.000 1.014 120 N CA 0.967 53.943 53.050 -0.124 0.000 0.870 120 N CB -0.418 37.856 38.487 -0.356 0.000 0.975 120 N HN 0.454 nan 8.380 nan 0.000 0.433 121 F N -0.095 119.858 119.950 0.005 0.000 2.668 121 F HA 0.213 4.739 4.527 -0.002 0.000 0.297 121 F C 1.772 177.591 175.800 0.032 0.000 1.124 121 F CA -0.242 57.768 58.000 0.017 0.000 1.353 121 F CB -0.690 38.311 39.000 0.002 0.000 0.992 121 F HN -0.033 nan 8.300 nan 0.000 0.524 122 T N -3.958 110.712 114.554 0.194 0.000 3.022 122 T HA 0.095 4.443 4.350 -0.002 0.000 0.250 122 T C 1.026 175.786 174.700 0.100 0.000 1.060 122 T CA 0.296 62.474 62.100 0.130 0.000 1.013 122 T CB -0.282 68.640 68.868 0.090 0.000 0.982 122 T HN 0.102 nan 8.240 nan 0.000 0.508 123 S N 0.878 116.641 115.700 0.105 0.000 2.584 123 S HA 0.183 4.652 4.470 -0.002 0.000 0.270 123 S C 1.280 175.924 174.600 0.073 0.000 1.346 123 S CA -0.112 58.135 58.200 0.078 0.000 1.018 123 S CB 0.785 64.030 63.200 0.075 0.000 0.899 123 S HN 0.200 nan 8.310 nan 0.000 0.542 124 T N 1.757 116.342 114.554 0.052 0.000 2.746 124 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 124 T C 2.207 176.939 174.700 0.052 0.000 1.039 124 T CA 2.162 64.285 62.100 0.038 0.000 1.142 124 T CB -1.051 67.829 68.868 0.019 0.000 0.866 124 T HN 1.000 nan 8.240 nan 0.000 0.444 125 T N 0.182 114.771 114.554 0.058 0.000 2.833 125 T HA -0.054 4.295 4.350 -0.002 0.000 0.269 125 T C 1.978 176.734 174.700 0.093 0.000 1.054 125 T CA 1.130 63.272 62.100 0.070 0.000 1.135 125 T CB -0.700 68.206 68.868 0.062 0.000 0.869 125 T HN 0.214 nan 8.240 nan 0.000 0.466 126 V N 1.659 121.634 119.914 0.101 0.000 2.346 126 V HA -0.046 4.073 4.120 -0.002 0.000 0.244 126 V C 2.788 178.929 176.094 0.078 0.000 1.037 126 V CA 1.675 64.035 62.300 0.100 0.000 1.029 126 V CB -0.531 31.379 31.823 0.144 0.000 0.663 126 V HN 0.489 nan 8.190 nan 0.000 0.454 127 K N 0.697 121.148 120.400 0.085 0.000 2.103 127 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 127 K C 2.281 178.987 176.600 0.176 0.000 1.048 127 K CA 1.493 57.839 56.287 0.098 0.000 0.930 127 K CB -0.419 32.129 32.500 0.080 0.000 0.716 127 K HN 0.470 nan 8.250 nan 0.000 0.444 128 A N 1.856 124.777 122.820 0.169 0.000 1.902 128 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 128 A C 1.512 179.328 177.584 0.386 0.000 1.181 128 A CA 1.271 53.474 52.037 0.276 0.000 0.623 128 A CB -0.505 18.592 19.000 0.161 0.000 0.818 128 A HN 0.352 nan 8.150 nan 0.000 0.443 132 W N 2.598 123.738 121.300 -0.267 0.000 2.379 132 W HA 0.122 4.780 4.660 -0.002 0.000 0.307 132 W C 2.142 178.423 176.519 -0.397 0.000 1.200 132 W CA 3.914 60.902 57.345 -0.594 0.000 1.297 132 W CB -0.505 28.855 29.460 -0.167 0.000 1.140 132 W HN 0.035 nan 8.180 nan 0.000 0.507 133 A N -0.312 122.546 122.820 0.063 0.000 2.206 133 A HA 0.325 4.643 4.320 -0.002 0.000 0.211 133 A C 1.715 179.193 177.584 -0.176 0.000 1.158 133 A CA 1.186 53.207 52.037 -0.027 0.000 0.761 133 A CB -1.110 17.962 19.000 0.120 0.000 0.801 133 A HN 0.899 nan 8.150 nan 0.000 0.473 134 G N -0.962 107.709 108.800 -0.215 0.000 2.143 134 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.249 134 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.249 134 G C 0.075 174.932 174.900 -0.073 0.000 0.981 134 G CA 0.253 45.249 45.100 -0.173 0.000 0.665 134 G HN 0.480 nan 8.290 nan 0.000 0.528 135 I N 0.615 121.160 120.570 -0.042 0.000 2.472 135 I HA 0.408 4.577 4.170 -0.002 0.000 0.290 135 I C 0.461 176.570 176.117 -0.014 0.000 1.016 135 I CA -0.464 60.822 61.300 -0.024 0.000 1.348 135 I CB 1.117 39.090 38.000 -0.046 0.000 1.417 135 I HN -0.152 nan 8.210 nan 0.000 0.521 136 K N 4.554 124.953 120.400 -0.002 0.000 2.221 136 K HA 0.347 4.666 4.320 -0.002 0.000 0.243 136 K C -0.730 175.834 176.600 -0.059 0.000 0.968 136 K CA -0.872 55.419 56.287 0.006 0.000 0.846 136 K CB 1.751 34.290 32.500 0.066 0.000 1.141 136 K HN 0.524 nan 8.250 nan 0.000 0.434 137 Q N 1.788 121.519 119.800 -0.116 0.000 2.295 137 Q HA 0.022 4.361 4.340 -0.002 0.000 0.259 137 Q C -0.555 175.146 176.000 -0.499 0.000 0.976 137 Q CA -0.163 55.468 55.803 -0.288 0.000 0.923 137 Q CB 0.805 29.367 28.738 -0.292 0.000 1.185 137 Q HN 0.337 nan 8.270 nan 0.000 0.410 138 E N 3.655 123.712 120.200 -0.238 0.000 2.376 138 E HA -0.032 4.317 4.350 -0.002 0.000 0.266 138 E C -1.217 175.226 176.600 -0.262 0.000 1.009 138 E CA 0.580 56.905 56.400 -0.126 0.000 0.902 138 E CB 0.309 30.055 29.700 0.077 0.000 0.972 138 E HN 0.676 nan 8.360 nan 0.000 0.439 139 F N 2.798 122.836 119.950 0.147 0.000 2.668 139 F HA 0.397 4.922 4.527 -0.002 0.000 0.301 139 F C 0.928 176.780 175.800 0.087 0.000 1.106 139 F CA -0.048 58.030 58.000 0.131 0.000 1.289 139 F CB 0.983 40.038 39.000 0.092 0.000 1.006 139 F HN 0.502 nan 8.300 nan 0.000 0.535 149 G N 0.835 109.620 108.800 -0.026 0.000 2.418 149 G HA2 0.151 4.110 3.960 -0.002 0.000 0.217 149 G HA3 0.151 4.110 3.960 -0.002 0.000 0.217 149 G C 1.767 176.658 174.900 -0.015 0.000 1.158 149 G CA 2.405 47.495 45.100 -0.017 0.000 0.771 149 G HN 1.388 nan 8.290 nan 0.000 0.545 150 V N 1.326 121.226 119.914 -0.025 0.000 2.261 150 V HA -0.066 4.052 4.120 -0.002 0.000 0.246 150 V C 2.717 178.803 176.094 -0.014 0.000 1.047 150 V CA 2.242 64.529 62.300 -0.021 0.000 1.015 150 V CB -0.471 31.326 31.823 -0.043 0.000 0.642 150 V HN 0.375 nan 8.190 nan 0.000 0.446 151 I N -0.227 120.332 120.570 -0.019 0.000 2.286 151 I HA -0.271 3.898 4.170 -0.002 0.000 0.248 151 I C 2.508 178.622 176.117 -0.004 0.000 1.115 151 I CA 1.886 63.181 61.300 -0.008 0.000 1.392 151 I CB -0.389 37.616 38.000 0.009 0.000 1.065 151 I HN 0.522 nan 8.210 nan 0.000 0.418 152 E N 0.716 120.915 120.200 -0.001 0.000 2.077 152 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 152 E C 2.525 179.125 176.600 0.001 0.000 0.989 152 E CA 1.463 57.864 56.400 0.001 0.000 0.800 152 E CB -0.220 29.482 29.700 0.003 0.000 0.746 152 E HN 0.622 nan 8.360 nan 0.000 0.452 153 S N 0.819 116.521 115.700 0.004 0.000 2.356 153 S HA -0.191 4.278 4.470 -0.002 0.000 0.223 153 S C 1.992 176.602 174.600 0.016 0.000 1.032 153 S CA 1.533 59.741 58.200 0.013 0.000 1.005 153 S CB -0.292 62.920 63.200 0.020 0.000 0.867 153 S HN -0.011 nan 8.310 nan 0.000 0.449 154 M N 1.420 121.024 119.600 0.006 0.000 2.149 154 M HA -0.080 4.398 4.480 -0.002 0.000 0.261 154 M C 1.826 178.077 176.300 -0.082 0.000 1.064 154 M CA 1.395 56.672 55.300 -0.038 0.000 1.102 154 M CB -0.455 32.107 32.600 -0.064 0.000 1.369 154 M HN 0.498 nan 8.290 nan 0.000 0.408 155 N N -0.657 118.013 118.700 -0.049 0.000 2.135 155 N HA -0.100 4.639 4.740 -0.002 0.000 0.186 155 N C 1.575 177.067 175.510 -0.030 0.000 1.027 155 N CA 0.884 53.905 53.050 -0.048 0.000 0.849 155 N CB -0.024 38.444 38.487 -0.031 0.000 1.002 155 N HN 0.063 nan 8.380 nan 0.000 0.425 156 K N 1.159 121.551 120.400 -0.012 0.000 2.097 156 K HA -0.110 4.208 4.320 -0.002 0.000 0.206 156 K C 1.703 178.307 176.600 0.006 0.000 1.049 156 K CA 0.899 57.185 56.287 -0.001 0.000 0.933 156 K CB -0.166 32.338 32.500 0.005 0.000 0.717 156 K HN 0.363 nan 8.250 nan 0.000 0.442 157 E N 0.409 120.615 120.200 0.011 0.000 2.110 157 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 157 E C 1.990 178.606 176.600 0.027 0.000 0.988 157 E CA 0.719 57.140 56.400 0.036 0.000 0.804 157 E CB 0.024 29.770 29.700 0.076 0.000 0.745 157 E HN 0.043 nan 8.360 nan 0.000 0.458 158 L N 1.464 122.673 121.223 -0.023 0.000 2.017 158 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 158 L C 2.145 179.013 176.870 -0.004 0.000 1.073 158 L CA 1.863 56.681 54.840 -0.037 0.000 0.745 158 L CB -0.267 41.739 42.059 -0.087 0.000 0.894 158 L HN -0.081 nan 8.230 nan 0.000 0.432 159 K N -0.845 119.552 120.400 -0.004 0.000 2.148 159 K HA -0.204 4.114 4.320 -0.002 0.000 0.204 159 K C 2.154 178.763 176.600 0.015 0.000 1.050 159 K CA 1.240 57.530 56.287 0.006 0.000 0.942 159 K CB -0.070 32.433 32.500 0.005 0.000 0.724 159 K HN 0.261 nan 8.250 nan 0.000 0.446 160 K N 1.112 121.524 120.400 0.020 0.000 1.973 160 K HA -0.148 4.170 4.320 -0.002 0.000 0.212 160 K C 1.941 178.560 176.600 0.031 0.000 1.047 160 K CA 1.597 57.899 56.287 0.025 0.000 0.937 160 K CB -0.152 32.365 32.500 0.029 0.000 0.721 160 K HN 0.015 nan 8.250 nan 0.000 0.440 161 I N 1.411 122.007 120.570 0.043 0.000 2.264 161 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 161 I C 2.302 178.444 176.117 0.041 0.000 1.111 161 I CA 1.194 62.525 61.300 0.052 0.000 1.382 161 I CB -0.256 37.792 38.000 0.081 0.000 1.060 161 I HN 0.239 nan 8.210 nan 0.000 0.418 162 I N 0.707 121.296 120.570 0.032 0.000 2.163 162 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 162 I C 2.743 178.873 176.117 0.021 0.000 1.085 162 I CA 1.748 63.063 61.300 0.026 0.000 1.347 162 I CB -1.085 36.926 38.000 0.019 0.000 1.044 162 I HN 0.309 nan 8.210 nan 0.000 0.408 163 G N 0.133 108.945 108.800 0.020 0.000 2.446 163 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 163 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 163 G C 1.557 176.466 174.900 0.016 0.000 1.168 163 G CA 0.592 45.701 45.100 0.016 0.000 0.771 163 G HN 0.440 nan 8.290 nan 0.000 0.551 164 Q N -0.293 119.519 119.800 0.020 0.000 2.224 164 Q HA 0.009 4.348 4.340 -0.002 0.000 0.203 164 Q C 2.526 178.536 176.000 0.017 0.000 0.970 164 Q CA 1.311 57.126 55.803 0.019 0.000 0.865 164 Q CB 0.007 28.760 28.738 0.026 0.000 0.922 164 Q HN 0.587 nan 8.270 nan 0.000 0.445 165 V N -2.760 117.165 119.914 0.018 0.000 3.621 165 V HA 0.211 4.330 4.120 -0.002 0.000 0.285 165 V C 1.716 177.811 176.094 0.003 0.000 1.346 165 V CA 0.059 62.365 62.300 0.011 0.000 1.104 165 V CB 0.157 31.988 31.823 0.014 0.000 0.913 165 V HN 0.026 nan 8.190 nan 0.000 0.432 166 R N 2.856 123.359 120.500 0.005 0.000 2.139 166 R HA -0.118 4.221 4.340 -0.002 0.000 0.243 166 R C 1.649 177.943 176.300 -0.010 0.000 1.145 166 R CA 2.318 58.419 56.100 0.001 0.000 0.976 166 R CB -1.262 29.041 30.300 0.005 0.000 0.866 166 R HN 0.703 nan 8.270 nan 0.000 0.449 167 D N -0.787 119.607 120.400 -0.011 0.000 2.328 167 D HA 0.049 4.688 4.640 -0.002 0.000 0.226 167 D C 1.171 177.457 176.300 -0.024 0.000 1.066 167 D CA 0.042 54.031 54.000 -0.018 0.000 0.861 167 D CB -0.149 40.643 40.800 -0.013 0.000 0.912 167 D HN 0.455 nan 8.370 nan 0.000 0.521 168 Q N -0.819 118.967 119.800 -0.023 0.000 2.320 168 Q HA 0.463 4.801 4.340 -0.002 0.000 0.201 168 Q C 0.117 176.094 176.000 -0.038 0.000 0.910 168 Q CA 0.142 55.928 55.803 -0.029 0.000 0.946 168 Q CB 0.896 29.617 28.738 -0.029 0.000 1.062 168 Q HN 0.600 nan 8.270 nan 0.000 0.503 169 A N -0.398 122.395 122.820 -0.044 0.000 2.589 169 A HA 0.224 4.543 4.320 -0.002 0.000 0.296 169 A C -0.092 177.431 177.584 -0.103 0.000 1.062 169 A CA -0.584 51.418 52.037 -0.060 0.000 0.686 169 A CB 1.272 20.252 19.000 -0.033 0.000 1.282 169 A HN 0.125 nan 8.150 nan 0.000 0.404 170 E N 0.475 120.561 120.200 -0.191 0.000 2.015 170 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 170 E C 0.062 176.441 176.600 -0.369 0.000 0.991 170 E CA 0.942 57.136 56.400 -0.344 0.000 0.802 170 E CB -0.118 29.232 29.700 -0.584 0.000 0.759 170 E HN 0.773 nan 8.360 nan 0.000 0.447 171 H N 0.108 119.179 119.070 0.002 0.000 2.482 171 H HA 0.013 4.568 4.556 -0.002 0.000 0.344 171 H C 1.113 176.445 175.328 0.006 0.000 1.151 171 H CA -0.458 55.593 56.048 0.005 0.000 1.300 171 H CB 1.586 31.352 29.762 0.006 0.000 1.494 171 H HN 0.150 nan 8.280 nan 0.000 0.542 172 L N 2.589 123.892 121.223 0.133 0.000 2.043 172 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 172 L C 2.393 179.307 176.870 0.074 0.000 1.075 172 L CA 1.921 56.807 54.840 0.076 0.000 0.752 172 L CB -0.660 41.434 42.059 0.059 0.000 0.891 172 L HN 0.703 nan 8.230 nan 0.000 0.432 173 K N -2.235 118.220 120.400 0.091 0.000 2.097 173 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 173 K C 1.694 178.336 176.600 0.069 0.000 1.049 173 K CA 1.919 58.247 56.287 0.068 0.000 0.933 173 K CB -0.955 31.576 32.500 0.051 0.000 0.717 173 K HN 0.308 nan 8.250 nan 0.000 0.442 174 T N 1.257 115.861 114.554 0.082 0.000 2.777 174 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 174 T C 2.179 176.900 174.700 0.035 0.000 1.040 174 T CA 1.396 63.530 62.100 0.057 0.000 1.141 174 T CB -0.347 68.555 68.868 0.057 0.000 0.868 174 T HN 0.482 nan 8.240 nan 0.000 0.444 175 A N 1.133 123.974 122.820 0.035 0.000 1.902 175 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 175 A C 2.591 180.195 177.584 0.033 0.000 1.181 175 A CA 1.354 53.405 52.037 0.024 0.000 0.623 175 A CB -1.068 17.944 19.000 0.020 0.000 0.818 175 A HN 0.350 nan 8.150 nan 0.000 0.443 176 V N 0.032 119.970 119.914 0.040 0.000 2.287 176 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 176 V C 2.746 178.875 176.094 0.059 0.000 1.053 176 V CA 2.133 64.458 62.300 0.043 0.000 1.027 176 V CB -0.796 31.050 31.823 0.040 0.000 0.646 176 V HN 0.535 nan 8.190 nan 0.000 0.447 177 Q N -0.756 119.082 119.800 0.064 0.000 2.119 177 Q HA -0.081 4.258 4.340 -0.002 0.000 0.201 177 Q C 2.165 178.220 176.000 0.093 0.000 0.972 177 Q CA 1.590 57.444 55.803 0.084 0.000 0.847 177 Q CB -0.516 28.267 28.738 0.074 0.000 0.903 177 Q HN 0.615 nan 8.270 nan 0.000 0.433 178 M N -0.301 119.323 119.600 0.041 0.000 2.213 178 M HA -0.125 4.353 4.480 -0.002 0.000 0.263 178 M C 2.035 178.400 176.300 0.108 0.000 1.062 178 M CA 1.544 56.851 55.300 0.012 0.000 1.105 178 M CB -0.253 32.327 32.600 -0.033 0.000 1.385 178 M HN 0.160 nan 8.290 nan 0.000 0.417 179 A N -0.508 122.373 122.820 0.102 0.000 1.975 179 A HA 0.002 4.320 4.320 -0.002 0.000 0.215 179 A C 2.202 179.879 177.584 0.156 0.000 1.170 179 A CA 0.721 52.829 52.037 0.119 0.000 0.656 179 A CB -0.624 18.419 19.000 0.071 0.000 0.821 179 A HN 0.250 nan 8.150 nan 0.000 0.449 180 V N -0.803 119.192 119.914 0.136 0.000 2.287 180 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 180 V C 2.247 178.462 176.094 0.202 0.000 1.053 180 V CA 2.285 64.661 62.300 0.127 0.000 1.027 180 V CB -0.965 30.911 31.823 0.089 0.000 0.646 180 V HN 0.646 nan 8.190 nan 0.000 0.447 181 F N 0.650 120.637 119.950 0.061 0.000 2.046 181 F HA -0.228 4.298 4.527 -0.000 0.000 0.297 181 F C 2.143 177.983 175.800 0.066 0.000 1.123 181 F CA 1.921 59.960 58.000 0.065 0.000 1.199 181 F CB -0.441 38.593 39.000 0.057 0.000 0.972 181 F HN 0.048 nan 8.300 nan 0.000 0.474 182 I N -0.086 120.762 120.570 0.463 0.000 2.151 182 I HA -0.411 3.758 4.170 -0.002 0.000 0.243 182 I C 2.747 178.938 176.117 0.123 0.000 1.080 182 I CA 2.014 63.476 61.300 0.270 0.000 1.339 182 I CB -0.843 37.288 38.000 0.218 0.000 1.039 182 I HN 0.347 nan 8.210 nan 0.000 0.409 183 H N 1.198 120.305 119.070 0.061 0.000 2.353 183 H HA -0.144 4.411 4.556 -0.002 0.000 0.300 183 H C 1.773 177.094 175.328 -0.013 0.000 1.090 183 H CA 1.727 57.784 56.048 0.015 0.000 1.327 183 H CB 0.020 29.784 29.762 0.004 0.000 1.383 183 H HN 0.331 nan 8.280 nan 0.000 0.508 184 N N 0.759 119.458 118.700 -0.002 0.000 2.331 184 N HA -0.067 4.672 4.740 -0.002 0.000 0.180 184 N C 1.811 177.268 175.510 -0.089 0.000 1.019 184 N CA 0.614 53.642 53.050 -0.036 0.000 0.881 184 N CB -0.021 38.475 38.487 0.016 0.000 0.972 184 N HN 0.451 nan 8.380 nan 0.000 0.435 185 K N 0.688 121.000 120.400 -0.147 0.000 2.211 185 K HA 0.066 4.384 4.320 -0.002 0.000 0.201 185 K C 0.541 177.081 176.600 -0.100 0.000 1.052 185 K CA 0.092 56.291 56.287 -0.147 0.000 0.973 185 K CB 0.200 32.539 32.500 -0.268 0.000 0.766 185 K HN 0.004 nan 8.250 nan 0.000 0.466 186 K N 2.632 122.968 120.400 -0.106 0.000 2.405 186 K HA -0.065 4.254 4.320 -0.002 0.000 0.273 186 K C -0.497 176.052 176.600 -0.085 0.000 1.116 186 K CA 0.304 56.540 56.287 -0.085 0.000 1.155 186 K CB 0.281 32.721 32.500 -0.100 0.000 0.858 186 K HN 0.054 nan 8.250 nan 0.000 0.477 187 R N 3.702 124.166 120.500 -0.060 0.000 2.491 187 R HA 0.068 4.407 4.340 -0.002 0.000 0.283 187 R C -0.207 176.057 176.300 -0.059 0.000 1.072 187 R CA 0.276 56.341 56.100 -0.059 0.000 1.048 187 R CB 0.593 30.848 30.300 -0.076 0.000 0.983 187 R HN 0.406 nan 8.270 nan 0.000 0.450 188 K N 2.140 122.510 120.400 -0.050 0.000 2.540 188 K HA 0.391 4.709 4.320 -0.002 0.000 0.218 188 K C -0.323 176.255 176.600 -0.036 0.000 1.017 188 K CA -0.450 55.813 56.287 -0.039 0.000 1.029 188 K CB 1.890 34.372 32.500 -0.031 0.000 1.348 188 K HN 0.888 nan 8.250 nan 0.000 0.508 194 Y N 1.311 121.597 120.300 -0.023 0.000 2.392 194 Y HA 0.659 5.208 4.550 -0.002 0.000 0.323 194 Y C 1.404 177.283 175.900 -0.036 0.000 1.291 194 Y CA 0.012 58.097 58.100 -0.025 0.000 1.345 194 Y CB 1.377 39.825 38.460 -0.020 0.000 1.320 194 Y HN 0.584 nan 8.280 nan 0.000 0.518 195 S N 0.009 115.791 115.700 0.136 0.000 2.652 195 S HA 0.494 4.963 4.470 -0.002 0.000 0.270 195 S C 1.042 175.672 174.600 0.049 0.000 1.243 195 S CA -0.361 57.861 58.200 0.037 0.000 0.999 195 S CB 1.313 64.518 63.200 0.009 0.000 0.973 195 S HN 0.856 nan 8.310 nan 0.000 0.544 196 A N 1.726 124.550 122.820 0.005 0.000 1.908 196 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 196 A C 2.176 179.836 177.584 0.126 0.000 1.181 196 A CA 1.919 53.996 52.037 0.067 0.000 0.627 196 A CB -1.859 17.191 19.000 0.084 0.000 0.818 196 A HN 1.184 nan 8.150 nan 0.000 0.445 197 G N -0.702 108.198 108.800 0.166 0.000 2.422 197 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 197 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 197 G C 1.421 176.349 174.900 0.047 0.000 1.146 197 G CA 1.001 46.210 45.100 0.181 0.000 0.769 197 G HN 0.664 nan 8.290 nan 0.000 0.547 198 E N 0.144 120.374 120.200 0.050 0.000 2.072 198 E HA -0.060 4.289 4.350 -0.002 0.000 0.191 198 E C 2.778 179.346 176.600 -0.053 0.000 0.985 198 E CA 0.558 56.969 56.400 0.019 0.000 0.801 198 E CB -0.079 29.683 29.700 0.104 0.000 0.750 198 E HN 0.329 nan 8.360 nan 0.000 0.452 199 R N 0.549 121.029 120.500 -0.033 0.000 2.073 199 R HA -0.099 4.240 4.340 -0.002 0.000 0.234 199 R C 2.552 178.792 176.300 -0.100 0.000 1.134 199 R CA 1.104 57.164 56.100 -0.068 0.000 0.952 199 R CB -0.491 29.797 30.300 -0.019 0.000 0.850 199 R HN 0.237 nan 8.270 nan 0.000 0.433 200 I N 1.247 121.721 120.570 -0.159 0.000 2.226 200 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 200 I C 2.383 178.357 176.117 -0.237 0.000 1.100 200 I CA 1.465 62.550 61.300 -0.357 0.000 1.374 200 I CB -0.037 37.439 38.000 -0.873 0.000 1.057 200 I HN 0.085 nan 8.210 nan 0.000 0.413 201 V N -1.293 118.552 119.914 -0.114 0.000 2.427 201 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 201 V C 2.125 178.198 176.094 -0.034 0.000 1.051 201 V CA 2.252 64.553 62.300 0.002 0.000 1.048 201 V CB -0.832 31.024 31.823 0.055 0.000 0.666 201 V HN 0.480 nan 8.190 nan 0.000 0.456 202 D N 0.814 121.167 120.400 -0.078 0.000 2.103 202 D HA -0.206 4.433 4.640 -0.002 0.000 0.190 202 D C 1.908 178.168 176.300 -0.067 0.000 0.997 202 D CA 2.715 56.657 54.000 -0.097 0.000 0.833 202 D CB -0.395 40.302 40.800 -0.171 0.000 0.961 202 D HN 0.569 nan 8.370 nan 0.000 0.447 203 I N 0.356 120.890 120.570 -0.061 0.000 2.163 203 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 203 I C 2.184 178.297 176.117 -0.006 0.000 1.085 203 I CA 0.570 61.854 61.300 -0.026 0.000 1.347 203 I CB -0.248 37.756 38.000 0.008 0.000 1.044 203 I HN 0.175 nan 8.210 nan 0.000 0.408 204 I N 0.972 121.540 120.570 -0.005 0.000 2.252 204 I HA -0.220 3.948 4.170 -0.002 0.000 0.245 204 I C 2.863 178.995 176.117 0.025 0.000 1.102 204 I CA 1.582 62.904 61.300 0.037 0.000 1.385 204 I CB -1.647 36.414 38.000 0.102 0.000 1.064 204 I HN 0.182 nan 8.210 nan 0.000 0.414 205 A N 0.793 123.618 122.820 0.008 0.000 1.877 205 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 205 A C 2.461 180.039 177.584 -0.009 0.000 1.186 205 A CA 2.449 54.484 52.037 -0.003 0.000 0.620 205 A CB -1.111 17.881 19.000 -0.015 0.000 0.822 205 A HN 0.404 nan 8.150 nan 0.000 0.443 206 T N -0.285 114.259 114.554 -0.016 0.000 2.652 206 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 206 T C 1.693 176.389 174.700 -0.006 0.000 1.039 206 T CA 1.832 63.922 62.100 -0.016 0.000 1.153 206 T CB -0.488 68.365 68.868 -0.024 0.000 0.863 206 T HN 0.662 nan 8.240 nan 0.000 0.428 207 D N 0.575 120.976 120.400 0.002 0.000 2.149 207 D HA -0.061 4.578 4.640 -0.002 0.000 0.198 207 D C 1.952 178.258 176.300 0.009 0.000 0.990 207 D CA 0.769 54.775 54.000 0.010 0.000 0.839 207 D CB -0.319 40.495 40.800 0.024 0.000 0.948 207 D HN 0.388 nan 8.370 nan 0.000 0.460 208 I N 0.049 120.624 120.570 0.009 0.000 2.163 208 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 208 I C 1.054 177.170 176.117 -0.002 0.000 1.085 208 I CA 1.032 62.335 61.300 0.004 0.000 1.347 208 I CB -0.282 37.718 38.000 0.000 0.000 1.044 208 I HN 0.037 nan 8.210 nan 0.000 0.408 209 Q N 1.911 121.708 119.800 -0.004 0.000 3.184 209 Q HA 0.303 4.642 4.340 -0.002 0.000 0.288 209 Q C 0.456 176.453 176.000 -0.006 0.000 1.412 209 Q CA 0.522 56.321 55.803 -0.006 0.000 0.991 209 Q CB -0.399 28.334 28.738 -0.009 0.000 1.688 209 Q HN 0.559 nan 8.270 nan 0.000 0.554 210 T N 0.000 114.552 114.554 -0.004 0.000 3.816 210 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 210 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 210 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658