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 3l3v_1_B DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACDWAGIK QEXXXXXXXX XXXXXESMNK DATA SEQUENCE ELKKIIGQVR DQAEHLKTAV QMAVFIHNHK RKGGIGGYSA GERIVDIIAT DATA SEQUENCE DIQ 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 0.000 174.553 174.600 -0.078 0.000 1.055 57 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 57 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 58 P HA 0.197 nan 4.420 nan 0.000 0.223 58 P C 1.364 178.764 177.300 0.168 0.000 1.151 58 P CA 1.507 64.656 63.100 0.082 0.000 0.787 58 P CB -0.631 31.120 31.700 0.086 0.000 0.788 59 G N -0.427 108.449 108.800 0.126 0.000 3.284 59 G HA2 0.238 4.216 3.960 0.030 0.000 0.236 59 G HA3 0.238 4.216 3.960 0.030 0.000 0.236 59 G C 0.493 175.554 174.900 0.269 0.000 1.158 59 G CA -0.220 45.024 45.100 0.241 0.000 0.774 59 G HN 0.205 nan 8.290 nan 0.000 0.545 60 I N 0.634 121.228 120.570 0.041 0.000 2.342 60 I HA 0.417 4.605 4.170 0.030 0.000 0.291 60 I C -0.701 175.358 176.117 -0.097 0.000 1.010 60 I CA -0.737 60.592 61.300 0.049 0.000 1.308 60 I CB 1.007 38.998 38.000 -0.014 0.000 1.400 60 I HN 0.001 nan 8.210 nan 0.000 0.488 61 W N 4.242 125.573 121.300 0.051 0.000 2.882 61 W HA 0.560 5.239 4.660 0.030 0.000 0.345 61 W C -0.359 176.225 176.519 0.109 0.000 1.125 61 W CA -0.580 56.807 57.345 0.069 0.000 1.167 61 W CB 1.375 30.904 29.460 0.116 0.000 1.431 61 W HN 0.305 nan 8.180 nan 0.000 0.543 62 Q N 1.889 121.877 119.800 0.313 0.000 2.330 62 Q HA 0.648 5.006 4.340 0.030 0.000 0.269 62 Q C -1.883 174.244 176.000 0.211 0.000 1.022 62 Q CA -0.797 55.133 55.803 0.212 0.000 0.796 62 Q CB 1.757 30.548 28.738 0.088 0.000 1.271 62 Q HN 0.493 nan 8.270 nan 0.000 0.450 63 L N 3.302 124.615 121.223 0.149 0.000 2.329 63 L HA 0.702 5.060 4.340 0.030 0.000 0.279 63 L C -1.481 175.439 176.870 0.083 0.000 1.014 63 L CA 0.004 54.934 54.840 0.149 0.000 0.814 63 L CB 1.885 44.062 42.059 0.196 0.000 1.257 63 L HN 0.779 nan 8.230 nan 0.000 0.424 64 D N 1.923 122.366 120.400 0.072 0.000 2.583 64 D HA 0.568 5.226 4.640 0.030 0.000 0.248 64 D C -1.321 174.987 176.300 0.013 0.000 1.209 64 D CA -0.202 53.831 54.000 0.056 0.000 0.848 64 D CB 1.887 42.707 40.800 0.033 0.000 1.431 64 D HN 0.775 nan 8.370 nan 0.000 0.436 65 C N 0.058 119.368 119.300 0.015 0.000 2.397 65 C HA 0.994 5.472 4.460 0.030 0.000 0.343 65 C C -0.154 174.792 174.990 -0.075 0.000 1.188 65 C CA -0.436 58.537 59.018 -0.075 0.000 1.992 65 C CB 0.894 28.592 27.740 -0.069 0.000 2.358 65 C HN 0.503 nan 8.230 nan 0.000 0.518 66 T N 1.202 115.654 114.554 -0.170 0.000 2.893 66 T HA 0.509 4.877 4.350 0.030 0.000 0.293 66 T C -1.057 173.496 174.700 -0.246 0.000 1.027 66 T CA -0.238 61.803 62.100 -0.099 0.000 0.988 66 T CB 0.938 69.779 68.868 -0.044 0.000 1.043 66 T HN 0.792 nan 8.240 nan 0.000 0.461 67 H N 1.973 121.041 119.070 -0.002 0.000 2.481 67 H HA 0.664 5.244 4.556 0.039 0.000 0.333 67 H C -1.147 174.182 175.328 0.001 0.000 1.066 67 H CA -0.687 55.360 56.048 -0.001 0.000 1.209 67 H CB 2.009 31.771 29.762 -0.001 0.000 1.445 67 H HN 0.197 nan 8.280 nan 0.000 0.488 68 L N 2.020 123.291 121.223 0.080 0.000 2.482 68 L HA 0.139 4.497 4.340 0.030 0.000 0.263 68 L C 0.290 177.186 176.870 0.044 0.000 0.957 68 L CA -0.234 54.637 54.840 0.052 0.000 0.836 68 L CB 1.610 43.685 42.059 0.027 0.000 1.324 68 L HN 0.747 nan 8.230 nan 0.000 0.406 69 E N 3.252 123.474 120.200 0.038 0.000 2.403 69 E HA -0.270 4.098 4.350 0.030 0.000 0.241 69 E C 0.971 177.592 176.600 0.036 0.000 1.201 69 E CA 0.786 57.204 56.400 0.029 0.000 0.721 69 E CB -1.354 28.360 29.700 0.022 0.000 1.245 69 E HN 1.210 nan 8.360 nan 0.000 0.392 70 G N -0.048 108.782 108.800 0.049 0.000 2.168 70 G HA2 -0.375 3.603 3.960 0.030 0.000 0.257 70 G HA3 -0.375 3.603 3.960 0.030 0.000 0.257 70 G C 0.132 175.071 174.900 0.066 0.000 0.997 70 G CA 1.204 46.338 45.100 0.057 0.000 0.708 70 G HN 0.334 nan 8.290 nan 0.000 0.520 71 K N -1.117 119.319 120.400 0.060 0.000 2.352 71 K HA 0.744 5.082 4.320 0.030 0.000 0.240 71 K C -0.293 176.303 176.600 -0.008 0.000 1.017 71 K CA -1.012 55.296 56.287 0.034 0.000 0.851 71 K CB 2.543 35.057 32.500 0.022 0.000 1.261 71 K HN 0.054 nan 8.250 nan 0.000 0.451 72 V N 2.109 121.983 119.914 -0.068 0.000 2.435 72 V HA 0.427 4.565 4.120 0.030 0.000 0.290 72 V C -0.346 175.648 176.094 -0.167 0.000 1.030 72 V CA -0.802 61.369 62.300 -0.216 0.000 0.881 72 V CB 1.107 32.801 31.823 -0.215 0.000 0.983 72 V HN 0.559 nan 8.190 nan 0.000 0.445 73 I N 5.224 125.672 120.570 -0.203 0.000 2.355 73 I HA 0.354 4.542 4.170 0.030 0.000 0.288 73 I C -0.785 175.227 176.117 -0.176 0.000 0.999 73 I CA -0.629 60.591 61.300 -0.133 0.000 1.163 73 I CB 1.651 39.603 38.000 -0.081 0.000 1.316 73 I HN 0.350 nan 8.210 nan 0.000 0.454 74 L N 8.142 129.239 121.223 -0.211 0.000 2.265 74 L HA 0.454 4.812 4.340 0.030 0.000 0.288 74 L C -0.333 176.367 176.870 -0.283 0.000 1.058 74 L CA -0.165 54.452 54.840 -0.371 0.000 0.809 74 L CB 1.421 43.038 42.059 -0.738 0.000 1.179 74 L HN 0.274 nan 8.230 nan 0.000 0.429 75 V N 4.108 123.930 119.914 -0.154 0.000 2.444 75 V HA 0.776 4.914 4.120 0.030 0.000 0.294 75 V C -0.011 176.171 176.094 0.146 0.000 1.022 75 V CA -0.817 61.499 62.300 0.026 0.000 0.850 75 V CB 1.482 33.308 31.823 0.005 0.000 0.992 75 V HN 0.842 nan 8.190 nan 0.000 0.426 76 A N 4.805 127.836 122.820 0.352 0.000 2.288 76 A HA 0.848 5.186 4.320 0.030 0.000 0.320 76 A C -0.696 177.155 177.584 0.444 0.000 1.217 76 A CA -0.509 51.808 52.037 0.467 0.000 0.840 76 A CB 1.273 20.630 19.000 0.594 0.000 1.179 76 A HN 0.684 nan 8.150 nan 0.000 0.504 77 V N 3.863 123.995 119.914 0.364 0.000 2.417 77 V HA 0.234 4.372 4.120 0.030 0.000 0.291 77 V C 0.210 176.310 176.094 0.011 0.000 1.024 77 V CA -0.627 61.772 62.300 0.166 0.000 0.861 77 V CB 1.447 33.292 31.823 0.037 0.000 0.985 77 V HN 0.949 nan 8.190 nan 0.000 0.436 78 H N 4.283 123.044 119.070 -0.515 0.000 2.864 78 H HA 0.190 4.764 4.556 0.029 0.000 0.281 78 H C 0.685 175.695 175.328 -0.529 0.000 1.093 78 H CA -0.119 55.244 56.048 -1.142 0.000 1.453 78 H CB 1.709 30.583 29.762 -1.480 0.000 1.462 78 H HN 0.494 nan 8.280 nan 0.000 0.480 79 V N 5.288 124.779 119.914 -0.705 0.000 2.343 79 V HA -0.281 3.857 4.120 0.030 0.000 0.247 79 V C 2.569 178.442 176.094 -0.367 0.000 1.051 79 V CA 2.101 64.160 62.300 -0.402 0.000 1.036 79 V CB -0.899 30.741 31.823 -0.305 0.000 0.654 79 V HN 0.874 nan 8.190 nan 0.000 0.451 80 A N 0.065 122.557 122.820 -0.546 0.000 2.066 80 A HA -0.114 4.224 4.320 0.030 0.000 0.218 80 A C 2.375 179.883 177.584 -0.127 0.000 1.157 80 A CA 1.951 53.812 52.037 -0.293 0.000 0.670 80 A CB -0.304 18.533 19.000 -0.271 0.000 0.804 80 A HN 0.687 nan 8.150 nan 0.000 0.453 81 S N -3.518 112.166 115.700 -0.026 0.000 2.539 81 S HA 0.420 4.909 4.470 0.030 0.000 0.226 81 S C 1.464 176.075 174.600 0.018 0.000 1.054 81 S CA 1.137 59.352 58.200 0.023 0.000 0.910 81 S CB 0.083 63.304 63.200 0.035 0.000 0.818 81 S HN 1.817 nan 8.310 nan 0.000 0.490 82 G N 0.747 109.556 108.800 0.015 0.000 2.159 82 G HA2 -0.320 3.658 3.960 0.030 0.000 0.256 82 G HA3 -0.320 3.658 3.960 0.030 0.000 0.256 82 G C -0.102 174.906 174.900 0.180 0.000 0.977 82 G CA 0.252 45.395 45.100 0.072 0.000 0.652 82 G HN 0.788 nan 8.290 nan 0.000 0.531 83 Y N 1.993 122.270 120.300 -0.038 0.000 2.497 83 Y HA 0.519 5.090 4.550 0.034 0.000 0.334 83 Y C 0.810 176.723 175.900 0.021 0.000 1.199 83 Y CA 0.036 58.107 58.100 -0.047 0.000 1.425 83 Y CB 0.360 38.655 38.460 -0.275 0.000 1.291 83 Y HN 0.556 nan 8.280 nan 0.000 0.562 84 I N 2.749 122.987 120.570 -0.553 0.000 2.785 84 I HA 0.641 4.829 4.170 0.030 0.000 0.302 84 I C -1.360 174.520 176.117 -0.395 0.000 1.069 84 I CA -0.983 60.132 61.300 -0.307 0.000 1.045 84 I CB 2.497 40.377 38.000 -0.201 0.000 1.236 84 I HN 0.559 nan 8.210 nan 0.000 0.429 85 E N 3.338 123.553 120.200 0.025 0.000 2.312 85 E HA 0.811 5.179 4.350 0.030 0.000 0.267 85 E C -1.206 175.539 176.600 0.241 0.000 0.894 85 E CA -1.207 55.263 56.400 0.116 0.000 0.773 85 E CB 2.708 32.521 29.700 0.189 0.000 1.241 85 E HN 0.880 nan 8.360 nan 0.000 0.432 86 A N 1.913 124.877 122.820 0.241 0.000 2.594 86 A HA 0.595 4.933 4.320 0.030 0.000 0.295 86 A C -1.300 176.450 177.584 0.277 0.000 1.071 86 A CA -0.774 51.421 52.037 0.263 0.000 0.685 86 A CB 1.859 20.924 19.000 0.109 0.000 1.285 86 A HN 0.474 nan 8.150 nan 0.000 0.405 87 E N 0.393 120.746 120.200 0.256 0.000 2.340 87 E HA 0.485 4.853 4.350 0.030 0.000 0.273 87 E C -1.356 175.288 176.600 0.074 0.000 0.891 87 E CA -0.655 55.863 56.400 0.195 0.000 0.757 87 E CB 2.337 32.228 29.700 0.318 0.000 1.231 87 E HN 0.395 nan 8.360 nan 0.000 0.439 88 V N 3.695 123.646 119.914 0.061 0.000 2.407 88 V HA 0.439 4.577 4.120 0.030 0.000 0.278 88 V C 0.446 176.553 176.094 0.022 0.000 1.037 88 V CA -0.501 61.812 62.300 0.022 0.000 0.900 88 V CB 0.637 32.478 31.823 0.029 0.000 0.983 88 V HN 0.503 nan 8.190 nan 0.000 0.459 89 I N 2.542 123.107 120.570 -0.009 0.000 2.785 89 I HA 0.578 4.766 4.170 0.030 0.000 0.302 89 I C -2.197 173.910 176.117 -0.016 0.000 1.069 89 I CA -2.529 58.767 61.300 -0.006 0.000 1.045 89 I CB 2.282 40.270 38.000 -0.020 0.000 1.236 89 I HN 0.278 nan 8.210 nan 0.000 0.429 90 P HA -0.001 nan 4.420 nan 0.000 0.215 90 P C 0.045 177.342 177.300 -0.005 0.000 1.153 90 P CA 1.311 64.409 63.100 -0.005 0.000 0.853 90 P CB 0.199 31.894 31.700 -0.009 0.000 0.788 91 A N -1.318 121.493 122.820 -0.016 0.000 2.589 91 A HA 0.322 4.660 4.320 0.030 0.000 0.296 91 A C -0.859 176.703 177.584 -0.037 0.000 1.062 91 A CA -0.530 51.500 52.037 -0.012 0.000 0.686 91 A CB 0.564 19.561 19.000 -0.005 0.000 1.282 91 A HN -0.090 nan 8.150 nan 0.000 0.404 92 E N 1.676 121.856 120.200 -0.033 0.000 2.323 92 E HA 0.220 4.588 4.350 0.030 0.000 0.313 92 E C 0.478 177.024 176.600 -0.090 0.000 1.236 92 E CA 0.369 56.726 56.400 -0.073 0.000 1.333 92 E CB -0.263 29.420 29.700 -0.027 0.000 1.138 92 E HN 0.696 nan 8.360 nan 0.000 0.492 93 T N -2.194 112.306 114.554 -0.090 0.000 2.936 93 T HA 0.429 4.797 4.350 0.030 0.000 0.282 93 T C 1.358 175.989 174.700 -0.115 0.000 1.003 93 T CA -0.419 61.630 62.100 -0.085 0.000 1.005 93 T CB 1.742 70.577 68.868 -0.054 0.000 1.097 93 T HN 0.138 nan 8.240 nan 0.000 0.532 94 G N 0.025 108.768 108.800 -0.095 0.000 2.418 94 G HA2 -0.158 3.820 3.960 0.030 0.000 0.217 94 G HA3 -0.158 3.820 3.960 0.030 0.000 0.217 94 G C 1.418 176.287 174.900 -0.051 0.000 1.158 94 G CA 0.361 45.406 45.100 -0.092 0.000 0.771 94 G HN 0.674 nan 8.290 nan 0.000 0.545 95 Q N 0.416 120.196 119.800 -0.033 0.000 2.084 95 Q HA -0.081 4.277 4.340 0.030 0.000 0.202 95 Q C 2.434 178.449 176.000 0.025 0.000 0.978 95 Q CA 1.083 56.881 55.803 -0.009 0.000 0.844 95 Q CB -0.307 28.412 28.738 -0.032 0.000 0.898 95 Q HN 0.481 nan 8.270 nan 0.000 0.426 96 E N 0.044 120.246 120.200 0.003 0.000 2.107 96 E HA -0.065 4.303 4.350 0.030 0.000 0.191 96 E C 2.045 178.702 176.600 0.094 0.000 0.982 96 E CA 1.083 57.514 56.400 0.052 0.000 0.809 96 E CB -0.171 29.527 29.700 -0.003 0.000 0.756 96 E HN 0.353 nan 8.360 nan 0.000 0.459 97 T N 1.513 116.056 114.554 -0.018 0.000 2.746 97 T HA -0.103 4.265 4.350 0.030 0.000 0.267 97 T C 2.012 176.777 174.700 0.107 0.000 1.039 97 T CA 1.468 63.541 62.100 -0.044 0.000 1.142 97 T CB -0.220 68.461 68.868 -0.313 0.000 0.866 97 T HN 0.253 nan 8.240 nan 0.000 0.444 98 A N 0.592 123.462 122.820 0.084 0.000 1.883 98 A HA -0.127 4.211 4.320 0.030 0.000 0.217 98 A C 2.128 179.807 177.584 0.160 0.000 1.186 98 A CA 1.609 53.715 52.037 0.115 0.000 0.624 98 A CB -1.060 17.989 19.000 0.082 0.000 0.822 98 A HN 0.551 nan 8.150 nan 0.000 0.444 99 Y N -0.962 119.370 120.300 0.053 0.000 2.163 99 Y HA -0.178 4.380 4.550 0.014 0.000 0.288 99 Y C 2.028 177.977 175.900 0.081 0.000 1.136 99 Y CA 1.634 59.760 58.100 0.043 0.000 1.147 99 Y CB -0.649 37.831 38.460 0.033 0.000 0.987 99 Y HN 0.360 nan 8.280 nan 0.000 0.509 100 F N 0.049 120.019 119.950 0.033 0.000 2.069 100 F HA -0.288 4.244 4.527 0.009 0.000 0.298 100 F C 2.030 177.784 175.800 -0.075 0.000 1.113 100 F CA 1.940 59.920 58.000 -0.034 0.000 1.214 100 F CB -0.603 38.415 39.000 0.029 0.000 0.978 100 F HN 0.025 nan 8.300 nan 0.000 0.474 101 L N -0.531 120.786 121.223 0.156 0.000 2.046 101 L HA -0.232 4.126 4.340 0.030 0.000 0.208 101 L C 2.399 179.220 176.870 -0.082 0.000 1.077 101 L CA 0.789 55.657 54.840 0.046 0.000 0.747 101 L CB -0.732 41.417 42.059 0.151 0.000 0.896 101 L HN 0.258 nan 8.230 nan 0.000 0.432 102 L N -0.157 121.018 121.223 -0.079 0.000 2.083 102 L HA -0.202 4.156 4.340 0.030 0.000 0.209 102 L C 2.512 179.265 176.870 -0.195 0.000 1.083 102 L CA 1.762 56.547 54.840 -0.091 0.000 0.752 102 L CB -0.513 41.483 42.059 -0.105 0.000 0.899 102 L HN 0.117 nan 8.230 nan 0.000 0.433 103 K N -1.190 118.999 120.400 -0.352 0.000 2.025 103 K HA -0.183 4.155 4.320 0.030 0.000 0.207 103 K C 2.012 178.427 176.600 -0.308 0.000 1.049 103 K CA 1.405 57.471 56.287 -0.367 0.000 0.933 103 K CB -0.508 31.713 32.500 -0.466 0.000 0.714 103 K HN 0.166 nan 8.250 nan 0.000 0.438 104 L N 1.331 122.315 121.223 -0.399 0.000 1.990 104 L HA -0.215 4.143 4.340 0.030 0.000 0.213 104 L C 2.210 178.941 176.870 -0.230 0.000 1.072 104 L CA 2.080 56.698 54.840 -0.370 0.000 0.755 104 L CB -0.637 41.097 42.059 -0.541 0.000 0.889 104 L HN 0.155 nan 8.230 nan 0.000 0.432 105 A N -1.146 121.564 122.820 -0.184 0.000 2.066 105 A HA 0.060 4.398 4.320 0.030 0.000 0.218 105 A C 2.216 179.763 177.584 -0.062 0.000 1.157 105 A CA 1.070 53.050 52.037 -0.095 0.000 0.670 105 A CB -1.236 17.739 19.000 -0.041 0.000 0.804 105 A HN 0.538 nan 8.150 nan 0.000 0.453 106 G N -0.797 107.954 108.800 -0.083 0.000 2.572 106 G HA2 -0.089 3.889 3.960 0.030 0.000 0.216 106 G HA3 -0.089 3.889 3.960 0.030 0.000 0.216 106 G C 1.604 176.410 174.900 -0.158 0.000 1.133 106 G CA 0.824 45.877 45.100 -0.079 0.000 0.791 106 G HN 0.555 nan 8.290 nan 0.000 0.538 107 R N -1.622 118.739 120.500 -0.232 0.000 2.142 107 R HA 0.215 4.573 4.340 0.030 0.000 0.204 107 R C -0.104 175.796 176.300 -0.667 0.000 1.059 107 R CA -0.081 55.736 56.100 -0.472 0.000 1.055 107 R CB 0.284 30.292 30.300 -0.486 0.000 0.976 107 R HN 0.323 nan 8.270 nan 0.000 0.483 108 W N 0.269 121.533 121.300 -0.061 0.000 2.882 108 W HA 0.428 5.102 4.660 0.023 0.000 0.345 108 W C -2.312 174.227 176.519 0.032 0.000 1.125 108 W CA -2.669 54.690 57.345 0.024 0.000 1.167 108 W CB 1.143 30.709 29.460 0.176 0.000 1.431 108 W HN -0.128 nan 8.180 nan 0.000 0.543 109 P HA 0.091 nan 4.420 nan 0.000 0.252 109 P C -0.529 176.948 177.300 0.295 0.000 1.727 109 P CA 0.125 63.369 63.100 0.240 0.000 1.134 109 P CB -0.193 31.634 31.700 0.213 0.000 1.876 110 V N 4.545 124.576 119.914 0.195 0.000 2.406 110 V HA 0.144 4.282 4.120 0.030 0.000 0.272 110 V C 1.392 177.565 176.094 0.132 0.000 1.043 110 V CA 0.156 62.561 62.300 0.175 0.000 0.915 110 V CB 1.392 33.163 31.823 -0.086 0.000 0.988 110 V HN 0.366 nan 8.190 nan 0.000 0.466 111 K N 2.210 122.716 120.400 0.177 0.000 2.262 111 K HA 0.219 4.557 4.320 0.030 0.000 0.200 111 K C 0.222 176.866 176.600 0.074 0.000 1.058 111 K CA 0.597 56.945 56.287 0.101 0.000 0.974 111 K CB 0.687 33.243 32.500 0.094 0.000 0.910 111 K HN 0.617 nan 8.250 nan 0.000 0.484 112 T N 1.517 116.136 114.554 0.108 0.000 2.921 112 T HA 0.357 4.725 4.350 0.030 0.000 0.297 112 T C -1.025 173.711 174.700 0.059 0.000 1.013 112 T CA -0.549 61.565 62.100 0.024 0.000 0.990 112 T CB 2.613 71.461 68.868 -0.033 0.000 1.023 112 T HN -0.255 nan 8.240 nan 0.000 0.447 113 V N 3.495 123.396 119.914 -0.023 0.000 2.448 113 V HA 0.415 4.553 4.120 0.030 0.000 0.295 113 V C -0.623 175.379 176.094 -0.153 0.000 1.025 113 V CA -0.914 61.400 62.300 0.023 0.000 0.859 113 V CB 1.285 33.150 31.823 0.070 0.000 0.988 113 V HN 0.878 nan 8.190 nan 0.000 0.431 114 H N 2.170 121.246 119.070 0.010 0.000 2.489 114 H HA 0.639 5.212 4.556 0.029 0.000 0.322 114 H C 0.474 175.718 175.328 -0.140 0.000 1.091 114 H CA 0.076 56.088 56.048 -0.059 0.000 1.291 114 H CB 1.461 31.203 29.762 -0.034 0.000 1.436 114 H HN 0.848 nan 8.280 nan 0.000 0.480 115 T N -0.272 114.182 114.554 -0.167 0.000 2.887 115 T HA 0.333 4.701 4.350 0.030 0.000 0.292 115 T C -0.284 174.262 174.700 -0.257 0.000 1.087 115 T CA -1.261 60.584 62.100 -0.424 0.000 1.009 115 T CB 1.587 69.715 68.868 -1.233 0.000 1.203 115 T HN 0.563 nan 8.240 nan 0.000 0.518 116 D N 0.053 120.331 120.400 -0.204 0.000 2.371 116 D HA 0.119 4.777 4.640 0.030 0.000 0.242 116 D C 0.176 176.448 176.300 -0.047 0.000 1.218 116 D CA -0.673 53.298 54.000 -0.049 0.000 0.945 116 D CB 0.048 40.880 40.800 0.053 0.000 1.137 116 D HN 0.624 nan 8.370 nan 0.000 0.464 117 N N -0.536 118.185 118.700 0.034 0.000 2.378 117 N HA 0.166 4.924 4.740 0.030 0.000 0.243 117 N C 0.272 175.874 175.510 0.153 0.000 1.137 117 N CA -0.369 52.721 53.050 0.067 0.000 0.862 117 N CB 0.313 38.824 38.487 0.040 0.000 1.116 117 N HN 0.528 nan 8.380 nan 0.000 0.499 118 G N 0.035 108.989 108.800 0.256 0.000 2.664 118 G HA2 -0.034 3.944 3.960 0.030 0.000 0.242 118 G HA3 -0.034 3.944 3.960 0.030 0.000 0.242 118 G C 1.045 176.070 174.900 0.209 0.000 1.225 118 G CA -0.318 44.920 45.100 0.229 0.000 0.849 118 G HN 0.263 nan 8.290 nan 0.000 0.581 119 S N 0.306 116.064 115.700 0.096 0.000 2.453 119 S HA -0.164 4.324 4.470 0.030 0.000 0.231 119 S C 1.896 176.498 174.600 0.003 0.000 1.005 119 S CA 1.043 59.276 58.200 0.055 0.000 0.949 119 S CB -0.293 62.923 63.200 0.028 0.000 0.774 119 S HN 0.776 nan 8.310 nan 0.000 0.510 120 N N 1.132 119.777 118.700 -0.092 0.000 2.585 120 N HA -0.081 4.677 4.740 0.030 0.000 0.188 120 N C 0.715 175.995 175.510 -0.383 0.000 1.102 120 N CA 0.784 53.675 53.050 -0.265 0.000 0.920 120 N CB -0.685 37.569 38.487 -0.388 0.000 0.963 120 N HN 0.540 nan 8.380 nan 0.000 0.447 121 F N 0.670 120.635 119.950 0.025 0.000 2.731 121 F HA 0.172 4.718 4.527 0.032 0.000 0.298 121 F C 2.466 178.283 175.800 0.029 0.000 1.106 121 F CA 0.625 58.642 58.000 0.030 0.000 1.329 121 F CB -0.031 38.987 39.000 0.030 0.000 1.100 121 F HN 0.117 nan 8.300 nan 0.000 0.592 122 T N -2.352 112.298 114.554 0.160 0.000 3.054 122 T HA 0.018 4.386 4.350 0.030 0.000 0.259 122 T C 1.193 175.933 174.700 0.066 0.000 1.092 122 T CA 0.403 62.566 62.100 0.106 0.000 1.121 122 T CB -0.738 68.179 68.868 0.081 0.000 0.912 122 T HN 0.129 nan 8.240 nan 0.000 0.489 123 S N 2.072 117.797 115.700 0.042 0.000 2.566 123 S HA 0.104 4.592 4.470 0.030 0.000 0.280 123 S C 1.620 176.240 174.600 0.034 0.000 1.343 123 S CA 0.148 58.362 58.200 0.023 0.000 1.036 123 S CB 0.800 63.999 63.200 -0.001 0.000 0.866 123 S HN 0.582 nan 8.310 nan 0.000 0.526 124 T N -0.424 114.146 114.554 0.027 0.000 2.881 124 T HA -0.110 4.258 4.350 0.030 0.000 0.270 124 T C 1.673 176.392 174.700 0.033 0.000 1.068 124 T CA 1.676 63.795 62.100 0.030 0.000 1.131 124 T CB -1.170 67.712 68.868 0.023 0.000 0.871 124 T HN 0.661 nan 8.240 nan 0.000 0.479 125 T N 1.469 116.037 114.554 0.024 0.000 2.857 125 T HA 0.040 4.408 4.350 0.030 0.000 0.266 125 T C 2.096 176.822 174.700 0.044 0.000 1.048 125 T CA 0.946 63.061 62.100 0.025 0.000 1.139 125 T CB -0.428 68.447 68.868 0.012 0.000 0.874 125 T HN 0.256 nan 8.240 nan 0.000 0.455 126 V N 1.532 121.474 119.914 0.046 0.000 2.407 126 V HA -0.156 3.982 4.120 0.030 0.000 0.248 126 V C 2.420 178.570 176.094 0.094 0.000 1.055 126 V CA 1.536 63.881 62.300 0.075 0.000 1.049 126 V CB -0.441 31.428 31.823 0.077 0.000 0.662 126 V HN 0.456 nan 8.190 nan 0.000 0.455 127 K N 0.169 120.618 120.400 0.081 0.000 2.057 127 K HA -0.089 4.249 4.320 0.030 0.000 0.206 127 K C 2.337 178.988 176.600 0.086 0.000 1.050 127 K CA 1.394 57.729 56.287 0.081 0.000 0.935 127 K CB -0.385 32.154 32.500 0.065 0.000 0.715 127 K HN 0.468 nan 8.250 nan 0.000 0.439 128 A N 1.561 124.429 122.820 0.079 0.000 1.902 128 A HA -0.125 4.213 4.320 0.030 0.000 0.217 128 A C 2.360 180.025 177.584 0.136 0.000 1.181 128 A CA 1.860 53.953 52.037 0.093 0.000 0.623 128 A CB -0.626 18.411 19.000 0.062 0.000 0.818 128 A HN 0.336 nan 8.150 nan 0.000 0.443 129 A N -0.932 121.959 122.820 0.117 0.000 1.877 129 A HA -0.172 4.166 4.320 0.030 0.000 0.216 129 A C 2.323 180.024 177.584 0.196 0.000 1.186 129 A CA 1.674 53.800 52.037 0.149 0.000 0.620 129 A CB -1.322 17.742 19.000 0.106 0.000 0.822 129 A HN 0.594 nan 8.150 nan 0.000 0.443 130 C N -0.303 119.083 119.300 0.144 0.000 2.429 130 C HA -0.114 4.364 4.460 0.030 0.000 0.277 130 C C 2.571 177.625 174.990 0.107 0.000 1.262 130 C CA 1.172 60.261 59.018 0.118 0.000 1.733 130 C CB -1.071 26.727 27.740 0.098 0.000 2.010 130 C HN 0.744 nan 8.230 nan 0.000 0.483 131 D N -0.905 119.565 120.400 0.117 0.000 2.097 131 D HA -0.207 4.451 4.640 0.030 0.000 0.195 131 D C 2.024 178.386 176.300 0.105 0.000 0.989 131 D CA 1.423 55.479 54.000 0.093 0.000 0.827 131 D CB -0.373 40.486 40.800 0.098 0.000 0.966 131 D HN 0.708 nan 8.370 nan 0.000 0.456 132 W N 1.387 122.693 121.300 0.009 0.000 2.358 132 W HA -0.034 4.645 4.660 0.030 0.000 0.303 132 W C 2.205 178.724 176.519 -0.001 0.000 1.208 132 W CA 2.361 59.709 57.345 0.004 0.000 1.274 132 W CB -0.244 29.218 29.460 0.004 0.000 1.138 132 W HN 0.069 nan 8.180 nan 0.000 0.515 133 A N -0.362 122.541 122.820 0.139 0.000 2.251 133 A HA 0.384 4.722 4.320 0.030 0.000 0.209 133 A C 1.624 179.155 177.584 -0.087 0.000 1.187 133 A CA 0.882 52.918 52.037 -0.003 0.000 0.823 133 A CB -1.017 18.080 19.000 0.162 0.000 0.846 133 A HN 0.850 nan 8.150 nan 0.000 0.486 134 G N -0.482 108.277 108.800 -0.070 0.000 2.176 134 G HA2 -0.219 3.759 3.960 0.030 0.000 0.252 134 G HA3 -0.219 3.759 3.960 0.030 0.000 0.252 134 G C -0.016 174.876 174.900 -0.012 0.000 1.024 134 G CA 0.346 45.412 45.100 -0.057 0.000 0.755 134 G HN 0.470 nan 8.290 nan 0.000 0.507 135 I N 0.477 121.055 120.570 0.014 0.000 2.353 135 I HA 0.378 4.566 4.170 0.030 0.000 0.293 135 I C 0.586 176.715 176.117 0.020 0.000 0.992 135 I CA -0.706 60.609 61.300 0.025 0.000 1.268 135 I CB 1.549 39.573 38.000 0.041 0.000 1.387 135 I HN 0.055 nan 8.210 nan 0.000 0.478 136 K N 6.981 127.385 120.400 0.006 0.000 2.213 136 K HA 0.373 4.711 4.320 0.030 0.000 0.270 136 K C -0.540 176.036 176.600 -0.040 0.000 1.002 136 K CA -0.611 55.669 56.287 -0.012 0.000 0.868 136 K CB 1.245 33.732 32.500 -0.022 0.000 1.093 136 K HN 0.658 nan 8.250 nan 0.000 0.454 137 Q N 2.690 122.468 119.800 -0.036 0.000 2.243 137 Q HA 0.390 4.748 4.340 0.030 0.000 0.252 137 Q C -0.369 175.564 176.000 -0.112 0.000 0.909 137 Q CA -0.447 55.314 55.803 -0.070 0.000 0.922 137 Q CB 1.639 30.365 28.738 -0.019 0.000 1.215 137 Q HN 0.685 nan 8.270 nan 0.000 0.427 153 S N 0.028 115.716 115.700 -0.021 0.000 2.353 153 S HA -0.125 4.363 4.470 0.030 0.000 0.222 153 S C 1.594 176.187 174.600 -0.012 0.000 1.035 153 S CA 1.665 59.857 58.200 -0.013 0.000 1.025 153 S CB -0.117 63.075 63.200 -0.013 0.000 0.902 153 S HN 0.372 nan 8.310 nan 0.000 0.440 154 M N 0.940 120.524 119.600 -0.027 0.000 2.561 154 M HA 0.171 4.669 4.480 0.030 0.000 0.238 154 M C 1.524 177.759 176.300 -0.108 0.000 1.131 154 M CA 0.432 55.693 55.300 -0.065 0.000 1.046 154 M CB -1.233 31.313 32.600 -0.091 0.000 1.532 154 M HN 0.385 nan 8.290 nan 0.000 0.497 155 N N 0.727 119.390 118.700 -0.062 0.000 2.336 155 N HA -0.099 4.659 4.740 0.030 0.000 0.177 155 N C 1.640 177.129 175.510 -0.035 0.000 1.018 155 N CA 0.810 53.829 53.050 -0.052 0.000 0.878 155 N CB 0.324 38.795 38.487 -0.028 0.000 0.997 155 N HN -0.058 nan 8.380 nan 0.000 0.433 156 K N 1.072 121.460 120.400 -0.021 0.000 2.217 156 K HA -0.059 4.279 4.320 0.030 0.000 0.202 156 K C 1.670 178.266 176.600 -0.007 0.000 1.051 156 K CA 0.837 57.119 56.287 -0.008 0.000 0.952 156 K CB -0.092 32.407 32.500 -0.001 0.000 0.736 156 K HN 0.150 nan 8.250 nan 0.000 0.453 157 E N 0.169 120.361 120.200 -0.014 0.000 2.051 157 E HA -0.185 4.183 4.350 0.030 0.000 0.192 157 E C 1.797 178.390 176.600 -0.011 0.000 0.991 157 E CA 1.339 57.739 56.400 0.000 0.000 0.799 157 E CB -0.462 29.245 29.700 0.012 0.000 0.748 157 E HN 0.216 nan 8.360 nan 0.000 0.449 158 L N 0.960 122.146 121.223 -0.061 0.000 2.012 158 L HA -0.191 4.167 4.340 0.030 0.000 0.210 158 L C 2.009 178.871 176.870 -0.013 0.000 1.073 158 L CA 2.068 56.872 54.840 -0.060 0.000 0.748 158 L CB -0.402 41.598 42.059 -0.098 0.000 0.891 158 L HN 0.076 nan 8.230 nan 0.000 0.431 159 K N -0.577 119.816 120.400 -0.010 0.000 2.063 159 K HA -0.259 4.079 4.320 0.030 0.000 0.208 159 K C 2.194 178.802 176.600 0.014 0.000 1.048 159 K CA 1.823 58.112 56.287 0.004 0.000 0.928 159 K CB -0.295 32.209 32.500 0.005 0.000 0.713 159 K HN 0.307 nan 8.250 nan 0.000 0.442 160 K N 1.413 121.822 120.400 0.015 0.000 1.991 160 K HA -0.158 4.180 4.320 0.030 0.000 0.212 160 K C 2.066 178.685 176.600 0.032 0.000 1.049 160 K CA 1.557 57.858 56.287 0.023 0.000 0.932 160 K CB -0.139 32.376 32.500 0.026 0.000 0.717 160 K HN 0.055 nan 8.250 nan 0.000 0.441 161 I N 0.973 121.567 120.570 0.040 0.000 2.286 161 I HA -0.280 3.908 4.170 0.030 0.000 0.248 161 I C 2.242 178.389 176.117 0.049 0.000 1.115 161 I CA 1.051 62.384 61.300 0.055 0.000 1.392 161 I CB -0.251 37.797 38.000 0.079 0.000 1.065 161 I HN 0.228 nan 8.210 nan 0.000 0.418 162 I N 0.891 121.484 120.570 0.038 0.000 2.208 162 I HA -0.252 3.936 4.170 0.030 0.000 0.245 162 I C 2.664 178.799 176.117 0.031 0.000 1.097 162 I CA 1.746 63.066 61.300 0.035 0.000 1.363 162 I CB -0.804 37.212 38.000 0.027 0.000 1.051 162 I HN 0.284 nan 8.210 nan 0.000 0.413 163 G N -0.154 108.662 108.800 0.027 0.000 2.402 163 G HA2 -0.237 3.741 3.960 0.030 0.000 0.216 163 G HA3 -0.237 3.741 3.960 0.030 0.000 0.216 163 G C 1.509 176.424 174.900 0.024 0.000 1.162 163 G CA 0.303 45.417 45.100 0.023 0.000 0.777 163 G HN 0.419 nan 8.290 nan 0.000 0.539 164 Q N -0.217 119.600 119.800 0.029 0.000 2.297 164 Q HA -0.058 4.300 4.340 0.030 0.000 0.208 164 Q C 2.379 178.397 176.000 0.030 0.000 0.981 164 Q CA 1.550 57.371 55.803 0.030 0.000 0.876 164 Q CB -0.115 28.645 28.738 0.038 0.000 0.921 164 Q HN 0.625 nan 8.270 nan 0.000 0.446 165 V N -3.718 116.215 119.914 0.032 0.000 3.432 165 V HA 0.268 4.406 4.120 0.030 0.000 0.298 165 V C 1.553 177.661 176.094 0.023 0.000 1.464 165 V CA -0.120 62.197 62.300 0.029 0.000 1.046 165 V CB 0.394 32.239 31.823 0.037 0.000 0.887 165 V HN -0.020 nan 8.190 nan 0.000 0.441 166 R N 3.374 123.887 120.500 0.022 0.000 2.211 166 R HA -0.162 4.196 4.340 0.030 0.000 0.240 166 R C 1.656 177.962 176.300 0.011 0.000 1.144 166 R CA 2.281 58.392 56.100 0.018 0.000 0.992 166 R CB -0.745 29.565 30.300 0.016 0.000 0.869 166 R HN 0.830 nan 8.270 nan 0.000 0.462 167 D N -1.008 119.398 120.400 0.010 0.000 2.333 167 D HA -0.114 4.544 4.640 0.030 0.000 0.208 167 D C 0.896 177.198 176.300 0.004 0.000 0.984 167 D CA 0.608 54.610 54.000 0.004 0.000 0.873 167 D CB -0.333 40.470 40.800 0.005 0.000 0.935 167 D HN 0.377 nan 8.370 nan 0.000 0.521 168 Q N -0.014 119.790 119.800 0.007 0.000 2.444 168 Q HA 0.353 4.711 4.340 0.030 0.000 0.206 168 Q C 0.042 176.046 176.000 0.007 0.000 0.948 168 Q CA 0.270 56.075 55.803 0.005 0.000 0.946 168 Q CB 0.486 29.225 28.738 0.003 0.000 1.027 168 Q HN 0.345 nan 8.270 nan 0.000 0.513 169 A N 0.545 123.372 122.820 0.011 0.000 2.486 169 A HA 0.319 4.657 4.320 0.030 0.000 0.300 169 A C 0.491 178.083 177.584 0.014 0.000 1.048 169 A CA -0.756 51.295 52.037 0.022 0.000 0.696 169 A CB 1.214 20.235 19.000 0.035 0.000 1.278 169 A HN 0.063 nan 8.150 nan 0.000 0.405 170 E N 1.848 122.063 120.200 0.025 0.000 2.006 170 E HA -0.116 4.252 4.350 0.030 0.000 0.192 170 E C 0.067 176.596 176.600 -0.118 0.000 0.993 170 E CA 1.429 57.805 56.400 -0.041 0.000 0.808 170 E CB -0.697 29.008 29.700 0.008 0.000 0.764 170 E HN 0.737 nan 8.360 nan 0.000 0.449 171 H N 0.085 119.160 119.070 0.008 0.000 2.482 171 H HA 0.154 4.732 4.556 0.037 0.000 0.344 171 H C 1.190 176.525 175.328 0.013 0.000 1.151 171 H CA -0.429 55.626 56.048 0.010 0.000 1.300 171 H CB 2.199 31.968 29.762 0.011 0.000 1.494 171 H HN 0.066 nan 8.280 nan 0.000 0.542 172 L N 3.217 124.513 121.223 0.121 0.000 2.012 172 L HA -0.233 4.125 4.340 0.030 0.000 0.210 172 L C 2.403 179.322 176.870 0.081 0.000 1.073 172 L CA 1.869 56.755 54.840 0.077 0.000 0.748 172 L CB -0.545 41.549 42.059 0.059 0.000 0.891 172 L HN 0.653 nan 8.230 nan 0.000 0.431 173 K N -2.365 118.093 120.400 0.096 0.000 2.280 173 K HA -0.121 4.217 4.320 0.030 0.000 0.202 173 K C 1.646 178.287 176.600 0.069 0.000 1.047 173 K CA 1.716 58.044 56.287 0.070 0.000 0.942 173 K CB -0.729 31.802 32.500 0.053 0.000 0.739 173 K HN 0.313 nan 8.250 nan 0.000 0.457 174 T N 1.218 115.820 114.554 0.081 0.000 2.812 174 T HA 0.019 4.387 4.350 0.030 0.000 0.264 174 T C 2.090 176.824 174.700 0.057 0.000 1.042 174 T CA 1.228 63.367 62.100 0.065 0.000 1.140 174 T CB -0.175 68.736 68.868 0.073 0.000 0.870 174 T HN 0.471 nan 8.240 nan 0.000 0.445 175 A N 1.009 123.864 122.820 0.058 0.000 1.930 175 A HA -0.024 4.314 4.320 0.030 0.000 0.217 175 A C 2.535 180.152 177.584 0.056 0.000 1.175 175 A CA 1.143 53.209 52.037 0.049 0.000 0.627 175 A CB -0.974 18.051 19.000 0.042 0.000 0.815 175 A HN 0.341 nan 8.150 nan 0.000 0.443 176 V N 0.207 120.155 119.914 0.056 0.000 2.287 176 V HA -0.279 3.859 4.120 0.030 0.000 0.248 176 V C 2.692 178.831 176.094 0.076 0.000 1.053 176 V CA 2.118 64.452 62.300 0.057 0.000 1.027 176 V CB -0.733 31.120 31.823 0.050 0.000 0.646 176 V HN 0.567 nan 8.190 nan 0.000 0.447 177 Q N -1.040 118.811 119.800 0.084 0.000 2.230 177 Q HA -0.043 4.315 4.340 0.030 0.000 0.202 177 Q C 2.142 178.227 176.000 0.141 0.000 0.963 177 Q CA 1.329 57.199 55.803 0.111 0.000 0.866 177 Q CB -0.390 28.410 28.738 0.103 0.000 0.931 177 Q HN 0.608 nan 8.270 nan 0.000 0.452 178 M N 0.027 119.687 119.600 0.100 0.000 2.117 178 M HA -0.135 4.363 4.480 0.030 0.000 0.262 178 M C 2.232 178.638 176.300 0.176 0.000 1.065 178 M CA 1.659 57.017 55.300 0.098 0.000 1.114 178 M CB -0.373 32.249 32.600 0.036 0.000 1.361 178 M HN 0.176 nan 8.290 nan 0.000 0.408 179 A N -0.287 122.614 122.820 0.134 0.000 1.930 179 A HA -0.082 4.256 4.320 0.030 0.000 0.217 179 A C 2.216 179.895 177.584 0.158 0.000 1.175 179 A CA 1.404 53.521 52.037 0.133 0.000 0.627 179 A CB -0.909 18.140 19.000 0.081 0.000 0.815 179 A HN 0.296 nan 8.150 nan 0.000 0.443 180 V N -1.149 118.848 119.914 0.138 0.000 2.295 180 V HA -0.256 3.882 4.120 0.030 0.000 0.246 180 V C 2.262 178.438 176.094 0.138 0.000 1.049 180 V CA 2.142 64.505 62.300 0.106 0.000 1.024 180 V CB -0.982 30.888 31.823 0.078 0.000 0.648 180 V HN 0.655 nan 8.190 nan 0.000 0.447 181 F N 0.417 120.405 119.950 0.064 0.000 2.095 181 F HA -0.231 4.311 4.527 0.025 0.000 0.298 181 F C 2.147 178.023 175.800 0.127 0.000 1.104 181 F CA 1.974 60.041 58.000 0.112 0.000 1.232 181 F CB -0.147 38.961 39.000 0.180 0.000 0.987 181 F HN 0.042 nan 8.300 nan 0.000 0.475 182 I N -0.380 120.462 120.570 0.454 0.000 2.179 182 I HA -0.347 3.841 4.170 0.030 0.000 0.242 182 I C 2.656 178.855 176.117 0.136 0.000 1.088 182 I CA 1.678 63.181 61.300 0.338 0.000 1.357 182 I CB -0.847 37.313 38.000 0.267 0.000 1.051 182 I HN 0.307 nan 8.210 nan 0.000 0.409 183 H N 1.384 120.474 119.070 0.035 0.000 2.352 183 H HA -0.166 4.409 4.556 0.031 0.000 0.299 183 H C 1.709 176.981 175.328 -0.093 0.000 1.097 183 H CA 1.788 57.822 56.048 -0.023 0.000 1.311 183 H CB 0.070 29.810 29.762 -0.036 0.000 1.377 183 H HN 0.297 nan 8.280 nan 0.000 0.504 184 N N -0.013 118.547 118.700 -0.234 0.000 2.409 184 N HA -0.083 4.675 4.740 0.030 0.000 0.179 184 N C 1.273 176.526 175.510 -0.428 0.000 1.032 184 N CA 0.644 53.481 53.050 -0.355 0.000 0.898 184 N CB -0.188 38.071 38.487 -0.381 0.000 0.971 184 N HN 0.556 nan 8.380 nan 0.000 0.441 185 H N -0.229 118.718 119.070 -0.204 0.000 2.622 185 H HA 0.166 4.739 4.556 0.029 0.000 0.269 185 H C 0.366 175.626 175.328 -0.114 0.000 0.977 185 H CA 0.001 55.931 56.048 -0.198 0.000 1.179 185 H CB 0.645 30.185 29.762 -0.370 0.000 1.458 185 H HN 0.102 nan 8.280 nan 0.000 0.531 186 K N 2.308 122.687 120.400 -0.034 0.000 2.378 186 K HA 0.046 4.384 4.320 0.030 0.000 0.288 186 K C 0.356 176.937 176.600 -0.033 0.000 1.057 186 K CA -0.349 55.926 56.287 -0.019 0.000 0.971 186 K CB 0.871 33.346 32.500 -0.041 0.000 0.975 186 K HN 0.061 nan 8.250 nan 0.000 0.475 187 R N 2.627 123.123 120.500 -0.006 0.000 2.489 187 R HA 0.000 4.358 4.340 0.030 0.000 0.287 187 R C -0.756 175.537 176.300 -0.012 0.000 1.053 187 R CA 0.169 56.263 56.100 -0.009 0.000 1.036 187 R CB 0.557 30.846 30.300 -0.018 0.000 0.966 187 R HN 0.283 nan 8.270 nan 0.000 0.432 188 K N 2.534 122.933 120.400 -0.003 0.000 2.201 188 K HA 0.484 4.822 4.320 0.030 0.000 0.278 188 K C 0.276 176.877 176.600 0.002 0.000 1.027 188 K CA 0.088 56.376 56.287 0.002 0.000 0.909 188 K CB 1.193 33.700 32.500 0.012 0.000 1.062 188 K HN 1.048 nan 8.250 nan 0.000 0.465 189 G N 1.580 110.380 108.800 -0.001 0.000 2.632 189 G HA2 -0.100 3.878 3.960 0.030 0.000 0.224 189 G HA3 -0.100 3.878 3.960 0.030 0.000 0.224 189 G C 0.402 175.291 174.900 -0.018 0.000 1.341 189 G CA -0.417 44.680 45.100 -0.005 0.000 0.880 189 G HN 1.092 nan 8.290 nan 0.000 0.566 190 G N -1.215 107.571 108.800 -0.024 0.000 2.574 190 G HA2 0.616 4.594 3.960 0.030 0.000 0.248 190 G HA3 0.616 4.594 3.960 0.030 0.000 0.248 190 G C 0.527 175.396 174.900 -0.052 0.000 1.422 190 G CA -0.516 44.566 45.100 -0.030 0.000 1.051 190 G HN 1.076 nan 8.290 nan 0.000 0.560 191 I N 1.094 121.634 120.570 -0.050 0.000 2.668 191 I HA 0.267 4.455 4.170 0.030 0.000 0.285 191 I C 1.447 177.511 176.117 -0.088 0.000 1.168 191 I CA 1.741 63.000 61.300 -0.068 0.000 1.424 191 I CB 0.459 38.429 38.000 -0.050 0.000 1.377 191 I HN 0.869 nan 8.210 nan 0.000 0.560 192 G N 4.062 112.774 108.800 -0.145 0.000 2.253 192 G HA2 -0.155 3.823 3.960 0.030 0.000 0.209 192 G HA3 -0.155 3.823 3.960 0.030 0.000 0.209 192 G C 0.521 175.230 174.900 -0.319 0.000 0.997 192 G CA -0.309 44.676 45.100 -0.191 0.000 0.640 192 G HN 0.954 nan 8.290 nan 0.000 0.496 193 G N -0.661 107.991 108.800 -0.246 0.000 2.651 193 G HA2 0.555 4.533 3.960 0.030 0.000 0.260 193 G HA3 0.555 4.533 3.960 0.030 0.000 0.260 193 G C -0.588 174.062 174.900 -0.417 0.000 1.216 193 G CA -0.319 44.651 45.100 -0.216 0.000 0.913 193 G HN 0.412 nan 8.290 nan 0.000 0.535 194 Y N -1.099 119.191 120.300 -0.018 0.000 2.545 194 Y HA 0.488 5.055 4.550 0.029 0.000 0.348 194 Y C 0.760 176.640 175.900 -0.032 0.000 1.002 194 Y CA -0.751 57.336 58.100 -0.021 0.000 1.039 194 Y CB 2.200 40.646 38.460 -0.023 0.000 1.271 194 Y HN 0.729 nan 8.280 nan 0.000 0.467 195 S N 0.246 116.025 115.700 0.133 0.000 2.681 195 S HA 0.605 5.093 4.470 0.030 0.000 0.270 195 S C 1.083 175.695 174.600 0.020 0.000 1.209 195 S CA -0.213 58.008 58.200 0.036 0.000 0.988 195 S CB 1.395 64.608 63.200 0.021 0.000 1.006 195 S HN 0.885 nan 8.310 nan 0.000 0.558 196 A N 1.049 123.833 122.820 -0.060 0.000 1.902 196 A HA 0.151 4.489 4.320 0.030 0.000 0.217 196 A C 2.172 179.777 177.584 0.034 0.000 1.181 196 A CA 1.653 53.674 52.037 -0.026 0.000 0.623 196 A CB -1.835 17.124 19.000 -0.067 0.000 0.818 196 A HN 1.130 nan 8.150 nan 0.000 0.443 197 G N -0.482 108.354 108.800 0.059 0.000 2.418 197 G HA2 -0.221 3.757 3.960 0.030 0.000 0.217 197 G HA3 -0.221 3.757 3.960 0.030 0.000 0.217 197 G C 1.432 176.332 174.900 0.000 0.000 1.158 197 G CA 1.066 46.212 45.100 0.077 0.000 0.771 197 G HN 0.655 nan 8.290 nan 0.000 0.545 198 E N 0.004 120.228 120.200 0.040 0.000 2.072 198 E HA -0.048 4.320 4.350 0.030 0.000 0.191 198 E C 2.782 179.354 176.600 -0.047 0.000 0.985 198 E CA 0.488 56.918 56.400 0.050 0.000 0.801 198 E CB -0.073 29.731 29.700 0.174 0.000 0.750 198 E HN 0.322 nan 8.360 nan 0.000 0.452 199 R N 0.525 120.975 120.500 -0.083 0.000 2.073 199 R HA -0.112 4.247 4.340 0.030 0.000 0.234 199 R C 2.545 178.725 176.300 -0.200 0.000 1.134 199 R CA 1.144 57.141 56.100 -0.171 0.000 0.952 199 R CB -0.443 29.777 30.300 -0.135 0.000 0.850 199 R HN 0.243 nan 8.270 nan 0.000 0.433 200 I N 1.117 121.519 120.570 -0.279 0.000 2.179 200 I HA -0.260 3.928 4.170 0.030 0.000 0.242 200 I C 2.288 178.197 176.117 -0.347 0.000 1.088 200 I CA 1.517 62.507 61.300 -0.518 0.000 1.357 200 I CB -0.031 37.331 38.000 -1.063 0.000 1.051 200 I HN 0.077 nan 8.210 nan 0.000 0.409 201 V N -1.494 118.303 119.914 -0.195 0.000 2.515 201 V HA -0.199 3.939 4.120 0.030 0.000 0.250 201 V C 2.024 178.090 176.094 -0.046 0.000 1.058 201 V CA 1.942 64.221 62.300 -0.035 0.000 1.064 201 V CB -0.927 30.924 31.823 0.048 0.000 0.675 201 V HN 0.335 nan 8.190 nan 0.000 0.461 202 D N 0.857 121.206 120.400 -0.084 0.000 2.097 202 D HA -0.072 4.586 4.640 0.030 0.000 0.195 202 D C 2.143 178.392 176.300 -0.085 0.000 0.989 202 D CA 2.021 55.968 54.000 -0.088 0.000 0.827 202 D CB -0.214 40.492 40.800 -0.156 0.000 0.966 202 D HN 0.528 nan 8.370 nan 0.000 0.456 203 I N 0.701 121.208 120.570 -0.106 0.000 2.163 203 I HA -0.253 3.935 4.170 0.030 0.000 0.243 203 I C 2.388 178.483 176.117 -0.036 0.000 1.085 203 I CA 0.897 62.153 61.300 -0.073 0.000 1.347 203 I CB -0.152 37.811 38.000 -0.061 0.000 1.044 203 I HN -0.025 nan 8.210 nan 0.000 0.408 204 I N 0.535 121.084 120.570 -0.035 0.000 2.252 204 I HA -0.235 3.953 4.170 0.030 0.000 0.245 204 I C 2.763 178.891 176.117 0.019 0.000 1.102 204 I CA 1.173 62.484 61.300 0.017 0.000 1.385 204 I CB -0.457 37.584 38.000 0.068 0.000 1.064 204 I HN 0.167 nan 8.210 nan 0.000 0.414 205 A N 0.327 123.151 122.820 0.007 0.000 1.933 205 A HA -0.179 4.159 4.320 0.030 0.000 0.218 205 A C 2.371 179.954 177.584 -0.002 0.000 1.175 205 A CA 2.284 54.324 52.037 0.005 0.000 0.628 205 A CB -0.976 18.026 19.000 0.002 0.000 0.814 205 A HN 0.361 nan 8.150 nan 0.000 0.444 206 T N -0.441 114.105 114.554 -0.012 0.000 2.777 206 T HA -0.122 4.246 4.350 0.030 0.000 0.266 206 T C 1.662 176.358 174.700 -0.006 0.000 1.040 206 T CA 1.654 63.746 62.100 -0.014 0.000 1.141 206 T CB -0.357 68.494 68.868 -0.028 0.000 0.868 206 T HN 0.667 nan 8.240 nan 0.000 0.444 207 D N 0.840 121.240 120.400 -0.001 0.000 2.117 207 D HA -0.035 4.623 4.640 0.030 0.000 0.197 207 D C 1.885 178.191 176.300 0.009 0.000 0.987 207 D CA 0.818 54.822 54.000 0.007 0.000 0.829 207 D CB -0.260 40.552 40.800 0.019 0.000 0.961 207 D HN 0.356 nan 8.370 nan 0.000 0.460 208 I N -0.211 120.366 120.570 0.012 0.000 2.454 208 I HA -0.170 4.018 4.170 0.030 0.000 0.254 208 I C 0.803 176.923 176.117 0.004 0.000 1.156 208 I CA 0.425 61.731 61.300 0.010 0.000 1.433 208 I CB -0.408 37.598 38.000 0.011 0.000 1.082 208 I HN 0.187 nan 8.210 nan 0.000 0.432 209 Q N 0.000 119.801 119.800 0.002 0.000 2.315 209 Q HA 0.000 4.358 4.340 0.030 0.000 0.214 209 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 209 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481