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 3l3u_1_B DATA FIRST_RESID 57 DATA SEQUENCE SPGIWQLDCT HLEGKVILVA VHVASGYIEA EVIPAETGQE TAYFLLKLAG DATA SEQUENCE RWPVKTVHTD NGSNFTSTTV KAACDWAGIK QEDGXXXXXX XXGVIESMNK 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 0.000 174.554 174.600 -0.076 0.000 1.055 57 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 57 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 58 P HA 0.190 nan 4.420 nan 0.000 0.225 58 P C 1.378 178.794 177.300 0.193 0.000 1.148 58 P CA 1.722 64.876 63.100 0.089 0.000 0.779 58 P CB -0.743 31.009 31.700 0.086 0.000 0.780 59 G N -0.792 108.089 108.800 0.136 0.000 3.233 59 G HA2 0.180 4.140 3.960 0.001 0.000 0.234 59 G HA3 0.180 4.140 3.960 0.001 0.000 0.234 59 G C 0.367 175.432 174.900 0.275 0.000 1.137 59 G CA -0.070 45.173 45.100 0.238 0.000 0.763 59 G HN 0.101 nan 8.290 nan 0.000 0.549 60 I N 0.832 121.444 120.570 0.070 0.000 2.321 60 I HA 0.473 4.643 4.170 0.001 0.000 0.291 60 I C -0.965 175.116 176.117 -0.060 0.000 0.998 60 I CA -1.441 59.901 61.300 0.070 0.000 1.227 60 I CB 0.596 38.605 38.000 0.015 0.000 1.368 60 I HN 0.034 nan 8.210 nan 0.000 0.466 61 W N 4.519 125.844 121.300 0.042 0.000 2.799 61 W HA 0.569 5.230 4.660 0.001 0.000 0.349 61 W C -0.280 176.287 176.519 0.081 0.000 1.100 61 W CA -0.498 56.883 57.345 0.061 0.000 1.174 61 W CB 1.041 30.563 29.460 0.103 0.000 1.427 61 W HN 0.329 nan 8.180 nan 0.000 0.547 62 Q N 1.827 121.792 119.800 0.275 0.000 2.337 62 Q HA 0.723 5.063 4.340 0.001 0.000 0.266 62 Q C -1.147 174.934 176.000 0.135 0.000 1.023 62 Q CA -0.977 54.922 55.803 0.161 0.000 0.829 62 Q CB 2.503 31.276 28.738 0.060 0.000 1.306 62 Q HN 0.368 nan 8.270 nan 0.000 0.449 63 L N 2.263 123.491 121.223 0.008 0.000 2.381 63 L HA 0.597 4.937 4.340 0.001 0.000 0.268 63 L C -0.907 175.822 176.870 -0.233 0.000 0.997 63 L CA -0.582 54.217 54.840 -0.069 0.000 0.818 63 L CB 1.968 43.980 42.059 -0.077 0.000 1.310 63 L HN 0.764 nan 8.230 nan 0.000 0.416 64 D N 0.678 121.012 120.400 -0.109 0.000 2.692 64 D HA 0.327 4.967 4.640 0.001 0.000 0.303 64 D C -1.511 174.848 176.300 0.098 0.000 1.278 64 D CA -0.398 53.592 54.000 -0.018 0.000 0.852 64 D CB 1.576 42.352 40.800 -0.040 0.000 1.375 64 D HN 0.404 nan 8.370 nan 0.000 0.453 65 C N -0.263 119.123 119.300 0.144 0.000 2.391 65 C HA 0.912 5.372 4.460 0.001 0.000 0.339 65 C C 0.285 175.190 174.990 -0.142 0.000 1.205 65 C CA -0.229 58.764 59.018 -0.041 0.000 1.937 65 C CB 1.192 28.878 27.740 -0.089 0.000 2.341 65 C HN 0.626 nan 8.230 nan 0.000 0.516 66 T N -0.120 114.258 114.554 -0.293 0.000 2.865 66 T HA 0.605 4.956 4.350 0.001 0.000 0.294 66 T C -1.756 172.628 174.700 -0.527 0.000 1.119 66 T CA -0.377 61.560 62.100 -0.272 0.000 1.007 66 T CB 0.955 69.775 68.868 -0.081 0.000 1.225 66 T HN 0.805 nan 8.240 nan 0.000 0.515 67 H N 0.578 119.652 119.070 0.007 0.000 2.667 67 H HA 0.801 5.357 4.556 0.001 0.000 0.353 67 H C -1.176 174.156 175.328 0.008 0.000 1.072 67 H CA -0.614 55.438 56.048 0.006 0.000 1.214 67 H CB 1.709 31.474 29.762 0.006 0.000 1.600 67 H HN 0.394 nan 8.280 nan 0.000 0.527 68 L N 1.463 122.743 121.223 0.094 0.000 2.505 68 L HA 0.307 4.647 4.340 0.001 0.000 0.259 68 L C -0.246 176.659 176.870 0.058 0.000 0.952 68 L CA -0.207 54.671 54.840 0.064 0.000 0.840 68 L CB 1.773 43.853 42.059 0.035 0.000 1.358 68 L HN 0.914 nan 8.230 nan 0.000 0.409 69 E N 3.341 123.571 120.200 0.049 0.000 2.586 69 E HA -0.247 4.104 4.350 0.001 0.000 0.259 69 E C 0.950 177.577 176.600 0.045 0.000 1.107 69 E CA 0.844 57.269 56.400 0.042 0.000 0.754 69 E CB -1.454 28.270 29.700 0.039 0.000 1.335 69 E HN 1.316 nan 8.360 nan 0.000 0.411 70 G N -0.148 108.684 108.800 0.053 0.000 2.155 70 G HA2 -0.377 3.583 3.960 0.001 0.000 0.257 70 G HA3 -0.377 3.583 3.960 0.001 0.000 0.257 70 G C 0.151 175.091 174.900 0.066 0.000 0.983 70 G CA 1.110 46.241 45.100 0.053 0.000 0.676 70 G HN 0.294 nan 8.290 nan 0.000 0.528 71 K N -0.853 119.590 120.400 0.073 0.000 2.295 71 K HA 0.718 5.039 4.320 0.001 0.000 0.239 71 K C -0.332 176.302 176.600 0.056 0.000 0.991 71 K CA -0.982 55.340 56.287 0.058 0.000 0.845 71 K CB 2.679 35.202 32.500 0.038 0.000 1.197 71 K HN 0.017 nan 8.250 nan 0.000 0.441 72 V N 2.700 122.620 119.914 0.011 0.000 2.398 72 V HA 0.407 4.527 4.120 0.001 0.000 0.286 72 V C -0.353 175.678 176.094 -0.104 0.000 1.026 72 V CA -0.722 61.526 62.300 -0.087 0.000 0.868 72 V CB 1.076 32.868 31.823 -0.050 0.000 0.982 72 V HN 0.559 nan 8.190 nan 0.000 0.443 73 I N 5.337 125.807 120.570 -0.168 0.000 2.389 73 I HA 0.391 4.561 4.170 0.001 0.000 0.288 73 I C -0.346 175.680 176.117 -0.151 0.000 0.999 73 I CA -0.411 60.819 61.300 -0.116 0.000 1.129 73 I CB 1.734 39.684 38.000 -0.083 0.000 1.288 73 I HN 0.371 nan 8.210 nan 0.000 0.444 74 L N 7.171 128.297 121.223 -0.161 0.000 2.319 74 L HA 0.472 4.812 4.340 0.001 0.000 0.280 74 L C -0.736 175.981 176.870 -0.256 0.000 1.099 74 L CA -0.404 54.273 54.840 -0.272 0.000 0.828 74 L CB 1.221 42.983 42.059 -0.495 0.000 1.150 74 L HN 0.341 nan 8.230 nan 0.000 0.442 75 V N 3.538 123.341 119.914 -0.185 0.000 2.577 75 V HA 0.656 4.776 4.120 0.001 0.000 0.303 75 V C -0.147 175.955 176.094 0.013 0.000 1.042 75 V CA -0.661 61.605 62.300 -0.056 0.000 0.872 75 V CB 1.672 33.468 31.823 -0.044 0.000 0.998 75 V HN 0.826 nan 8.190 nan 0.000 0.423 76 A N 3.809 126.745 122.820 0.194 0.000 2.331 76 A HA 0.886 5.207 4.320 0.001 0.000 0.320 76 A C -1.015 176.793 177.584 0.373 0.000 1.138 76 A CA -0.706 51.542 52.037 0.352 0.000 0.790 76 A CB 1.893 21.231 19.000 0.564 0.000 1.206 76 A HN 0.974 nan 8.150 nan 0.000 0.470 77 V N 3.588 123.698 119.914 0.326 0.000 2.540 77 V HA 0.359 4.480 4.120 0.001 0.000 0.302 77 V C -0.442 175.639 176.094 -0.022 0.000 1.035 77 V CA -0.653 61.735 62.300 0.147 0.000 0.873 77 V CB 1.567 33.395 31.823 0.009 0.000 0.992 77 V HN 0.980 nan 8.190 nan 0.000 0.428 78 H N 5.941 124.663 119.070 -0.580 0.000 2.934 78 H HA 0.211 4.767 4.556 0.001 0.000 0.273 78 H C 0.632 175.628 175.328 -0.553 0.000 1.121 78 H CA 0.083 55.414 56.048 -1.195 0.000 1.451 78 H CB 1.795 30.658 29.762 -1.499 0.000 1.469 78 H HN 0.599 nan 8.280 nan 0.000 0.476 79 V N 5.281 124.769 119.914 -0.709 0.000 2.343 79 V HA -0.288 3.832 4.120 0.001 0.000 0.247 79 V C 2.638 178.497 176.094 -0.391 0.000 1.051 79 V CA 2.012 64.067 62.300 -0.408 0.000 1.036 79 V CB -0.949 30.701 31.823 -0.289 0.000 0.654 79 V HN 0.866 nan 8.190 nan 0.000 0.451 80 A N 0.351 122.813 122.820 -0.596 0.000 1.972 80 A HA -0.172 4.148 4.320 0.001 0.000 0.219 80 A C 2.441 179.920 177.584 -0.176 0.000 1.169 80 A CA 2.303 54.132 52.037 -0.345 0.000 0.635 80 A CB -0.405 18.399 19.000 -0.325 0.000 0.810 80 A HN 0.698 nan 8.150 nan 0.000 0.446 81 S N -3.313 112.327 115.700 -0.099 0.000 2.527 81 S HA 0.409 4.879 4.470 0.001 0.000 0.227 81 S C 1.530 176.133 174.600 0.004 0.000 1.059 81 S CA 1.175 59.376 58.200 0.001 0.000 0.919 81 S CB -0.055 63.180 63.200 0.058 0.000 0.805 81 S HN 1.877 nan 8.310 nan 0.000 0.500 82 G N 0.708 109.507 108.800 -0.002 0.000 2.162 82 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 82 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 82 G C -0.090 174.920 174.900 0.183 0.000 0.976 82 G CA 0.313 45.456 45.100 0.071 0.000 0.655 82 G HN 0.816 nan 8.290 nan 0.000 0.533 83 Y N 1.628 121.908 120.300 -0.033 0.000 2.497 83 Y HA 0.502 5.053 4.550 0.001 0.000 0.334 83 Y C 0.807 176.716 175.900 0.017 0.000 1.199 83 Y CA 0.143 58.221 58.100 -0.037 0.000 1.425 83 Y CB 0.348 38.663 38.460 -0.242 0.000 1.291 83 Y HN 0.578 nan 8.280 nan 0.000 0.562 84 I N 2.517 122.749 120.570 -0.563 0.000 2.785 84 I HA 0.647 4.818 4.170 0.001 0.000 0.302 84 I C -1.536 174.333 176.117 -0.413 0.000 1.069 84 I CA -0.997 60.114 61.300 -0.314 0.000 1.045 84 I CB 2.569 40.431 38.000 -0.231 0.000 1.236 84 I HN 0.601 nan 8.210 nan 0.000 0.429 85 E N 3.522 123.740 120.200 0.030 0.000 2.266 85 E HA 0.805 5.155 4.350 0.001 0.000 0.268 85 E C -1.248 175.510 176.600 0.264 0.000 0.879 85 E CA -1.204 55.283 56.400 0.145 0.000 0.762 85 E CB 2.571 32.419 29.700 0.247 0.000 1.199 85 E HN 0.890 nan 8.360 nan 0.000 0.422 86 A N 2.522 125.478 122.820 0.227 0.000 2.589 86 A HA 0.631 4.951 4.320 0.001 0.000 0.296 86 A C -1.417 176.281 177.584 0.190 0.000 1.062 86 A CA -0.720 51.428 52.037 0.184 0.000 0.686 86 A CB 1.705 20.739 19.000 0.056 0.000 1.282 86 A HN 0.609 nan 8.150 nan 0.000 0.404 87 E N 0.455 120.742 120.200 0.145 0.000 2.352 87 E HA 0.420 4.771 4.350 0.001 0.000 0.280 87 E C -1.243 175.390 176.600 0.054 0.000 0.930 87 E CA -0.993 55.484 56.400 0.129 0.000 0.765 87 E CB 2.310 32.139 29.700 0.215 0.000 1.219 87 E HN 0.428 nan 8.360 nan 0.000 0.434 88 V N 3.482 123.424 119.914 0.047 0.000 2.599 88 V HA 0.085 4.206 4.120 0.001 0.000 0.300 88 V C 0.416 176.531 176.094 0.035 0.000 1.034 88 V CA 0.484 62.799 62.300 0.025 0.000 1.115 88 V CB -0.541 31.299 31.823 0.029 0.000 0.934 88 V HN 0.476 nan 8.190 nan 0.000 0.485 89 I N 3.821 124.397 120.570 0.011 0.000 2.740 89 I HA 0.573 4.743 4.170 0.001 0.000 0.303 89 I C -1.732 174.389 176.117 0.007 0.000 1.044 89 I CA -2.357 58.955 61.300 0.020 0.000 1.064 89 I CB 2.156 40.160 38.000 0.006 0.000 1.249 89 I HN 0.310 nan 8.210 nan 0.000 0.433 90 P HA 0.114 nan 4.420 nan 0.000 0.222 90 P C 0.220 177.519 177.300 -0.002 0.000 1.153 90 P CA 0.841 63.941 63.100 0.001 0.000 0.798 90 P CB 0.329 32.026 31.700 -0.005 0.000 0.796 91 A N -0.577 122.237 122.820 -0.010 0.000 2.612 91 A HA 0.368 4.689 4.320 0.001 0.000 0.293 91 A C -1.028 176.536 177.584 -0.033 0.000 1.075 91 A CA -0.592 51.437 52.037 -0.013 0.000 0.680 91 A CB 0.664 19.653 19.000 -0.018 0.000 1.279 91 A HN -0.100 nan 8.150 nan 0.000 0.411 92 E N 1.351 121.530 120.200 -0.034 0.000 1.972 92 E HA 0.367 4.717 4.350 0.001 0.000 0.292 92 E C 0.112 176.643 176.600 -0.116 0.000 1.193 92 E CA 0.308 56.663 56.400 -0.075 0.000 1.228 92 E CB -0.123 29.567 29.700 -0.016 0.000 1.167 92 E HN 0.706 nan 8.360 nan 0.000 0.479 93 T N -1.866 112.616 114.554 -0.121 0.000 2.916 93 T HA 0.477 4.827 4.350 0.001 0.000 0.292 93 T C 1.196 175.821 174.700 -0.124 0.000 1.055 93 T CA -0.467 61.569 62.100 -0.106 0.000 1.009 93 T CB 1.661 70.492 68.868 -0.062 0.000 1.118 93 T HN 0.110 nan 8.240 nan 0.000 0.497 94 G N 0.107 108.848 108.800 -0.098 0.000 2.422 94 G HA2 -0.136 3.824 3.960 0.001 0.000 0.218 94 G HA3 -0.136 3.824 3.960 0.001 0.000 0.218 94 G C 1.316 176.202 174.900 -0.024 0.000 1.146 94 G CA 0.394 45.452 45.100 -0.070 0.000 0.769 94 G HN 0.658 nan 8.290 nan 0.000 0.547 95 Q N 0.338 120.125 119.800 -0.021 0.000 2.084 95 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 95 Q C 2.488 178.513 176.000 0.041 0.000 0.978 95 Q CA 0.959 56.761 55.803 -0.002 0.000 0.844 95 Q CB -0.263 28.456 28.738 -0.032 0.000 0.898 95 Q HN 0.461 nan 8.270 nan 0.000 0.426 96 E N -0.006 120.210 120.200 0.028 0.000 2.072 96 E HA -0.088 4.263 4.350 0.001 0.000 0.191 96 E C 2.038 178.719 176.600 0.136 0.000 0.985 96 E CA 1.128 57.583 56.400 0.091 0.000 0.801 96 E CB -0.212 29.509 29.700 0.035 0.000 0.750 96 E HN 0.339 nan 8.360 nan 0.000 0.452 97 T N 1.439 116.024 114.554 0.052 0.000 2.708 97 T HA -0.139 4.212 4.350 0.001 0.000 0.266 97 T C 1.972 176.783 174.700 0.184 0.000 1.037 97 T CA 1.634 63.789 62.100 0.092 0.000 1.146 97 T CB -0.243 68.637 68.868 0.020 0.000 0.865 97 T HN 0.277 nan 8.240 nan 0.000 0.435 98 A N 0.549 123.457 122.820 0.146 0.000 1.902 98 A HA -0.117 4.203 4.320 0.001 0.000 0.217 98 A C 2.120 179.821 177.584 0.194 0.000 1.181 98 A CA 1.640 53.767 52.037 0.149 0.000 0.623 98 A CB -1.058 18.002 19.000 0.101 0.000 0.818 98 A HN 0.561 nan 8.150 nan 0.000 0.443 99 Y N -0.781 119.562 120.300 0.072 0.000 2.145 99 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 99 Y C 2.025 177.987 175.900 0.103 0.000 1.145 99 Y CA 1.695 59.830 58.100 0.057 0.000 1.148 99 Y CB -0.743 37.745 38.460 0.047 0.000 0.981 99 Y HN 0.354 nan 8.280 nan 0.000 0.507 100 F N -0.075 119.869 119.950 -0.009 0.000 2.134 100 F HA -0.245 4.283 4.527 0.001 0.000 0.299 100 F C 1.989 177.737 175.800 -0.088 0.000 1.097 100 F CA 1.732 59.676 58.000 -0.093 0.000 1.264 100 F CB -0.408 38.596 39.000 0.006 0.000 1.001 100 F HN 0.035 nan 8.300 nan 0.000 0.479 101 L N -0.234 121.116 121.223 0.212 0.000 2.083 101 L HA -0.236 4.105 4.340 0.001 0.000 0.209 101 L C 2.418 179.268 176.870 -0.033 0.000 1.083 101 L CA 1.025 55.916 54.840 0.085 0.000 0.752 101 L CB -0.710 41.433 42.059 0.141 0.000 0.899 101 L HN 0.239 nan 8.230 nan 0.000 0.433 102 L N -0.450 120.761 121.223 -0.021 0.000 2.083 102 L HA -0.226 4.115 4.340 0.001 0.000 0.209 102 L C 2.659 179.455 176.870 -0.124 0.000 1.083 102 L CA 1.366 56.189 54.840 -0.028 0.000 0.752 102 L CB -0.427 41.618 42.059 -0.023 0.000 0.899 102 L HN 0.220 nan 8.230 nan 0.000 0.433 103 K N -0.254 119.990 120.400 -0.261 0.000 2.057 103 K HA -0.196 4.124 4.320 0.001 0.000 0.206 103 K C 2.065 178.484 176.600 -0.300 0.000 1.050 103 K CA 1.125 57.220 56.287 -0.320 0.000 0.935 103 K CB -0.252 31.963 32.500 -0.473 0.000 0.715 103 K HN 0.076 nan 8.250 nan 0.000 0.439 104 L N 1.068 122.072 121.223 -0.365 0.000 2.012 104 L HA -0.168 4.172 4.340 0.001 0.000 0.210 104 L C 2.162 178.910 176.870 -0.204 0.000 1.073 104 L CA 1.851 56.497 54.840 -0.324 0.000 0.748 104 L CB -0.505 41.291 42.059 -0.437 0.000 0.891 104 L HN 0.118 nan 8.230 nan 0.000 0.431 105 A N -1.053 121.676 122.820 -0.152 0.000 2.066 105 A HA 0.046 4.366 4.320 0.001 0.000 0.218 105 A C 2.224 179.774 177.584 -0.057 0.000 1.157 105 A CA 1.065 53.058 52.037 -0.074 0.000 0.670 105 A CB -1.234 17.758 19.000 -0.014 0.000 0.804 105 A HN 0.515 nan 8.150 nan 0.000 0.453 106 G N -0.756 107.995 108.800 -0.082 0.000 2.534 106 G HA2 -0.095 3.865 3.960 0.001 0.000 0.217 106 G HA3 -0.095 3.865 3.960 0.001 0.000 0.217 106 G C 1.608 176.402 174.900 -0.177 0.000 1.128 106 G CA 0.859 45.906 45.100 -0.087 0.000 0.784 106 G HN 0.561 nan 8.290 nan 0.000 0.542 107 R N -1.468 118.866 120.500 -0.277 0.000 2.103 107 R HA 0.204 4.545 4.340 0.001 0.000 0.212 107 R C 0.002 175.891 176.300 -0.686 0.000 1.107 107 R CA -0.035 55.730 56.100 -0.558 0.000 1.025 107 R CB 0.204 30.088 30.300 -0.693 0.000 0.929 107 R HN 0.335 nan 8.270 nan 0.000 0.456 108 W N 0.899 122.160 121.300 -0.064 0.000 2.719 108 W HA 0.440 5.101 4.660 0.002 0.000 0.352 108 W C -2.183 174.345 176.519 0.016 0.000 1.085 108 W CA -2.622 54.726 57.345 0.004 0.000 1.187 108 W CB 1.258 30.798 29.460 0.133 0.000 1.417 108 W HN -0.051 nan 8.180 nan 0.000 0.557 109 P HA 0.104 nan 4.420 nan 0.000 0.247 109 P C -0.546 176.909 177.300 0.260 0.000 1.756 109 P CA 0.095 63.320 63.100 0.209 0.000 1.117 109 P CB 0.160 31.960 31.700 0.166 0.000 1.869 110 V N 4.589 124.614 119.914 0.185 0.000 2.427 110 V HA 0.099 4.219 4.120 0.001 0.000 0.268 110 V C 1.756 177.926 176.094 0.126 0.000 1.046 110 V CA 0.324 62.720 62.300 0.160 0.000 0.970 110 V CB 1.231 32.989 31.823 -0.107 0.000 1.001 110 V HN 0.419 nan 8.190 nan 0.000 0.476 111 K N 3.096 123.599 120.400 0.172 0.000 2.240 111 K HA 0.172 4.493 4.320 0.001 0.000 0.202 111 K C 0.276 176.915 176.600 0.064 0.000 1.053 111 K CA 0.648 56.994 56.287 0.098 0.000 0.973 111 K CB 0.627 33.184 32.500 0.094 0.000 0.924 111 K HN 0.700 nan 8.250 nan 0.000 0.477 112 T N 0.830 115.435 114.554 0.086 0.000 2.916 112 T HA 0.415 4.766 4.350 0.001 0.000 0.298 112 T C -1.493 173.208 174.700 0.002 0.000 1.031 112 T CA -0.679 61.411 62.100 -0.016 0.000 0.993 112 T CB 2.339 71.152 68.868 -0.092 0.000 1.045 112 T HN -0.168 nan 8.240 nan 0.000 0.454 113 V N 3.426 123.292 119.914 -0.080 0.000 2.443 113 V HA 0.349 4.469 4.120 0.001 0.000 0.293 113 V C -0.774 175.243 176.094 -0.128 0.000 1.021 113 V CA -0.924 61.366 62.300 -0.017 0.000 0.848 113 V CB 1.059 32.908 31.823 0.043 0.000 0.998 113 V HN 0.911 nan 8.190 nan 0.000 0.424 114 H N 2.514 121.600 119.070 0.026 0.000 2.620 114 H HA 0.609 5.166 4.556 0.002 0.000 0.313 114 H C 0.597 175.854 175.328 -0.119 0.000 1.075 114 H CA 0.135 56.164 56.048 -0.032 0.000 1.397 114 H CB 1.302 31.050 29.762 -0.024 0.000 1.446 114 H HN 0.800 nan 8.280 nan 0.000 0.493 115 T N -1.337 113.169 114.554 -0.080 0.000 2.864 115 T HA 0.136 4.486 4.350 0.001 0.000 0.289 115 T C 0.524 175.100 174.700 -0.206 0.000 1.082 115 T CA -0.986 60.898 62.100 -0.360 0.000 1.009 115 T CB 1.402 69.841 68.868 -0.715 0.000 1.234 115 T HN 0.575 nan 8.240 nan 0.000 0.526 116 D N -0.011 120.261 120.400 -0.213 0.000 2.324 116 D HA 0.055 4.695 4.640 0.001 0.000 0.235 116 D C 0.471 176.814 176.300 0.071 0.000 1.095 116 D CA -0.298 53.694 54.000 -0.014 0.000 0.871 116 D CB -0.784 40.042 40.800 0.043 0.000 0.906 116 D HN 0.551 nan 8.370 nan 0.000 0.522 117 N N -0.426 118.329 118.700 0.092 0.000 2.708 117 N HA -0.124 4.617 4.740 0.001 0.000 0.251 117 N C 0.690 176.319 175.510 0.199 0.000 1.123 117 N CA 1.108 54.253 53.050 0.158 0.000 0.739 117 N CB -1.606 36.935 38.487 0.090 0.000 1.113 117 N HN 0.551 nan 8.380 nan 0.000 0.561 118 G N -0.413 108.561 108.800 0.291 0.000 2.647 118 G HA2 0.152 4.112 3.960 0.001 0.000 0.234 118 G HA3 0.152 4.112 3.960 0.001 0.000 0.234 118 G C 1.034 175.999 174.900 0.109 0.000 1.252 118 G CA 0.395 45.605 45.100 0.183 0.000 0.846 118 G HN 0.196 nan 8.290 nan 0.000 0.589 119 S N 0.960 116.675 115.700 0.024 0.000 2.419 119 S HA -0.157 4.313 4.470 0.001 0.000 0.233 119 S C 2.274 176.835 174.600 -0.065 0.000 1.016 119 S CA 1.165 59.364 58.200 -0.002 0.000 0.974 119 S CB -0.203 62.992 63.200 -0.008 0.000 0.786 119 S HN 0.845 nan 8.310 nan 0.000 0.492 120 N N 0.859 119.445 118.700 -0.191 0.000 2.512 120 N HA -0.059 4.682 4.740 0.001 0.000 0.183 120 N C 0.576 175.828 175.510 -0.431 0.000 1.073 120 N CA 0.748 53.596 53.050 -0.337 0.000 0.911 120 N CB -0.513 37.686 38.487 -0.481 0.000 0.964 120 N HN 0.388 nan 8.380 nan 0.000 0.447 121 F N 0.699 120.661 119.950 0.019 0.000 2.695 121 F HA 0.236 4.763 4.527 0.000 0.000 0.303 121 F C 1.473 177.289 175.800 0.028 0.000 1.091 121 F CA 0.294 58.307 58.000 0.023 0.000 1.300 121 F CB 0.180 39.194 39.000 0.024 0.000 1.071 121 F HN 0.153 nan 8.300 nan 0.000 0.578 122 T N -3.683 110.952 114.554 0.135 0.000 3.275 122 T HA 0.194 4.545 4.350 0.001 0.000 0.298 122 T C 0.553 175.288 174.700 0.059 0.000 0.988 122 T CA -0.006 62.155 62.100 0.102 0.000 0.936 122 T CB -0.724 68.202 68.868 0.097 0.000 1.159 122 T HN 0.037 nan 8.240 nan 0.000 0.519 123 S N 1.480 117.204 115.700 0.040 0.000 2.589 123 S HA 0.205 4.675 4.470 0.001 0.000 0.265 123 S C 1.781 176.400 174.600 0.032 0.000 1.342 123 S CA 0.348 58.562 58.200 0.024 0.000 1.005 123 S CB 0.932 64.135 63.200 0.005 0.000 0.909 123 S HN 0.520 nan 8.310 nan 0.000 0.555 124 T N -1.556 113.013 114.554 0.025 0.000 2.915 124 T HA -0.099 4.252 4.350 0.001 0.000 0.269 124 T C 1.696 176.415 174.700 0.031 0.000 1.071 124 T CA 1.677 63.794 62.100 0.028 0.000 1.132 124 T CB -1.249 67.632 68.868 0.021 0.000 0.878 124 T HN 0.636 nan 8.240 nan 0.000 0.479 125 T N 1.463 116.032 114.554 0.024 0.000 2.821 125 T HA 0.009 4.360 4.350 0.001 0.000 0.267 125 T C 2.062 176.790 174.700 0.047 0.000 1.046 125 T CA 1.097 63.213 62.100 0.026 0.000 1.139 125 T CB -0.483 68.392 68.868 0.012 0.000 0.871 125 T HN 0.272 nan 8.240 nan 0.000 0.454 126 V N 1.480 121.426 119.914 0.054 0.000 2.295 126 V HA -0.193 3.928 4.120 0.001 0.000 0.246 126 V C 2.418 178.563 176.094 0.084 0.000 1.049 126 V CA 1.660 64.008 62.300 0.080 0.000 1.024 126 V CB -0.455 31.424 31.823 0.093 0.000 0.648 126 V HN 0.471 nan 8.190 nan 0.000 0.447 127 K N 0.214 120.657 120.400 0.072 0.000 2.057 127 K HA -0.128 4.192 4.320 0.001 0.000 0.207 127 K C 2.318 178.967 176.600 0.080 0.000 1.049 127 K CA 1.484 57.814 56.287 0.071 0.000 0.931 127 K CB -0.441 32.093 32.500 0.058 0.000 0.714 127 K HN 0.477 nan 8.250 nan 0.000 0.440 128 A N 1.488 124.353 122.820 0.075 0.000 1.902 128 A HA -0.122 4.199 4.320 0.001 0.000 0.217 128 A C 2.358 180.022 177.584 0.133 0.000 1.181 128 A CA 1.862 53.953 52.037 0.091 0.000 0.623 128 A CB -0.652 18.384 19.000 0.059 0.000 0.818 128 A HN 0.340 nan 8.150 nan 0.000 0.443 129 A N -0.979 121.907 122.820 0.110 0.000 1.873 129 A HA -0.143 4.177 4.320 0.001 0.000 0.215 129 A C 2.323 180.021 177.584 0.190 0.000 1.186 129 A CA 1.617 53.737 52.037 0.139 0.000 0.616 129 A CB -1.280 17.779 19.000 0.099 0.000 0.823 129 A HN 0.589 nan 8.150 nan 0.000 0.442 130 C N -0.334 119.048 119.300 0.137 0.000 2.432 130 C HA -0.099 4.361 4.460 0.001 0.000 0.277 130 C C 2.405 177.462 174.990 0.111 0.000 1.249 130 C CA 1.127 60.213 59.018 0.113 0.000 1.725 130 C CB -1.204 26.586 27.740 0.084 0.000 2.028 130 C HN 0.602 nan 8.230 nan 0.000 0.477 131 D N -0.845 119.625 120.400 0.116 0.000 2.117 131 D HA -0.165 4.475 4.640 0.001 0.000 0.197 131 D C 1.674 178.041 176.300 0.112 0.000 0.987 131 D CA 1.128 55.184 54.000 0.095 0.000 0.829 131 D CB -0.468 40.387 40.800 0.092 0.000 0.961 131 D HN 0.763 nan 8.370 nan 0.000 0.460 132 W N 1.579 122.884 121.300 0.010 0.000 2.363 132 W HA -0.081 4.578 4.660 -0.001 0.000 0.296 132 W C 2.148 178.668 176.519 0.001 0.000 1.212 132 W CA 2.054 59.402 57.345 0.006 0.000 1.260 132 W CB -0.036 29.429 29.460 0.008 0.000 1.131 132 W HN -0.054 nan 8.180 nan 0.000 0.530 133 A N -0.203 122.731 122.820 0.191 0.000 2.169 133 A HA 0.332 4.652 4.320 0.001 0.000 0.212 133 A C 1.705 179.254 177.584 -0.057 0.000 1.153 133 A CA 1.043 53.116 52.037 0.059 0.000 0.756 133 A CB -1.070 18.043 19.000 0.187 0.000 0.813 133 A HN 0.866 nan 8.150 nan 0.000 0.471 134 G N -0.683 108.088 108.800 -0.050 0.000 2.160 134 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 134 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 134 G C -0.030 174.866 174.900 -0.006 0.000 1.022 134 G CA 0.287 45.360 45.100 -0.045 0.000 0.741 134 G HN 0.484 nan 8.290 nan 0.000 0.508 135 I N 0.394 120.974 120.570 0.017 0.000 2.331 135 I HA 0.307 4.478 4.170 0.001 0.000 0.292 135 I C 0.692 176.819 176.117 0.016 0.000 0.998 135 I CA -0.657 60.655 61.300 0.021 0.000 1.267 135 I CB 1.477 39.495 38.000 0.030 0.000 1.386 135 I HN 0.086 nan 8.210 nan 0.000 0.476 136 K N 6.763 127.164 120.400 0.001 0.000 2.297 136 K HA 0.244 4.564 4.320 0.001 0.000 0.286 136 K C -0.500 176.079 176.600 -0.035 0.000 1.053 136 K CA -0.416 55.863 56.287 -0.013 0.000 0.940 136 K CB 0.717 33.204 32.500 -0.022 0.000 1.019 136 K HN 0.538 nan 8.250 nan 0.000 0.475 137 Q N 3.144 122.933 119.800 -0.019 0.000 2.256 137 Q HA 0.179 4.520 4.340 0.001 0.000 0.254 137 Q C -0.795 175.177 176.000 -0.046 0.000 0.916 137 Q CA -0.175 55.612 55.803 -0.027 0.000 0.932 137 Q CB 1.707 30.457 28.738 0.020 0.000 1.207 137 Q HN 0.601 nan 8.270 nan 0.000 0.426 138 E N 0.882 121.028 120.200 -0.091 0.000 2.410 138 E HA 0.168 4.519 4.350 0.001 0.000 0.269 138 E C -0.781 175.852 176.600 0.054 0.000 0.937 138 E CA -0.583 55.798 56.400 -0.031 0.000 0.793 138 E CB 1.355 30.995 29.700 -0.100 0.000 1.314 138 E HN 0.553 nan 8.360 nan 0.000 0.447 139 D N 0.993 121.457 120.400 0.106 0.000 2.370 139 D HA 0.094 4.734 4.640 0.001 0.000 0.230 139 D C 0.637 176.994 176.300 0.095 0.000 1.143 139 D CA -0.083 53.965 54.000 0.079 0.000 0.834 139 D CB 0.309 41.145 40.800 0.060 0.000 0.944 139 D HN 0.388 nan 8.370 nan 0.000 0.504 150 V N 0.474 120.354 119.914 -0.057 0.000 2.323 150 V HA -0.039 4.081 4.120 0.001 0.000 0.244 150 V C 2.463 178.529 176.094 -0.046 0.000 1.041 150 V CA 1.781 64.049 62.300 -0.054 0.000 1.025 150 V CB -0.238 31.543 31.823 -0.071 0.000 0.656 150 V HN 0.441 nan 8.190 nan 0.000 0.451 151 I N 0.195 120.740 120.570 -0.042 0.000 2.439 151 I HA -0.152 4.019 4.170 0.001 0.000 0.251 151 I C 2.327 178.424 176.117 -0.033 0.000 1.139 151 I CA 1.516 62.796 61.300 -0.034 0.000 1.438 151 I CB -0.299 37.686 38.000 -0.025 0.000 1.085 151 I HN 0.355 nan 8.210 nan 0.000 0.427 152 E N -0.319 119.864 120.200 -0.029 0.000 2.077 152 E HA -0.180 4.171 4.350 0.001 0.000 0.193 152 E C 2.251 178.840 176.600 -0.020 0.000 0.989 152 E CA 1.561 57.950 56.400 -0.019 0.000 0.800 152 E CB -0.172 29.519 29.700 -0.015 0.000 0.746 152 E HN 0.427 nan 8.360 nan 0.000 0.452 153 S N 0.837 116.523 115.700 -0.024 0.000 2.382 153 S HA -0.184 4.287 4.470 0.001 0.000 0.228 153 S C 1.884 176.466 174.600 -0.030 0.000 1.027 153 S CA 1.180 59.368 58.200 -0.021 0.000 0.991 153 S CB -0.140 63.049 63.200 -0.019 0.000 0.823 153 S HN 0.161 nan 8.310 nan 0.000 0.469 154 M N 2.496 122.068 119.600 -0.047 0.000 2.254 154 M HA 0.038 4.518 4.480 0.001 0.000 0.265 154 M C 1.313 177.567 176.300 -0.077 0.000 1.066 154 M CA 1.129 56.379 55.300 -0.083 0.000 1.123 154 M CB -0.761 31.775 32.600 -0.106 0.000 1.388 154 M HN 0.060 nan 8.290 nan 0.000 0.425 155 N N 0.608 119.279 118.700 -0.050 0.000 2.061 155 N HA -0.231 4.510 4.740 0.001 0.000 0.193 155 N C 1.671 177.164 175.510 -0.028 0.000 1.030 155 N CA 1.668 54.695 53.050 -0.038 0.000 0.856 155 N CB -0.539 37.937 38.487 -0.018 0.000 1.023 155 N HN 0.530 nan 8.380 nan 0.000 0.424 156 K N 0.953 121.342 120.400 -0.019 0.000 2.057 156 K HA -0.149 4.171 4.320 0.001 0.000 0.206 156 K C 1.870 178.465 176.600 -0.008 0.000 1.050 156 K CA 1.224 57.507 56.287 -0.007 0.000 0.935 156 K CB -0.014 32.486 32.500 -0.001 0.000 0.715 156 K HN -0.056 nan 8.250 nan 0.000 0.439 157 E N 0.989 121.178 120.200 -0.018 0.000 2.051 157 E HA -0.203 4.147 4.350 0.001 0.000 0.192 157 E C 1.905 178.493 176.600 -0.019 0.000 0.991 157 E CA 1.170 57.565 56.400 -0.009 0.000 0.799 157 E CB -0.346 29.348 29.700 -0.011 0.000 0.748 157 E HN 0.312 nan 8.360 nan 0.000 0.449 158 L N 0.905 122.091 121.223 -0.060 0.000 2.046 158 L HA -0.146 4.194 4.340 0.001 0.000 0.208 158 L C 1.934 178.797 176.870 -0.013 0.000 1.077 158 L CA 1.963 56.769 54.840 -0.056 0.000 0.747 158 L CB -0.372 41.637 42.059 -0.083 0.000 0.896 158 L HN 0.032 nan 8.230 nan 0.000 0.432 159 K N -0.497 119.898 120.400 -0.009 0.000 2.097 159 K HA -0.232 4.089 4.320 0.001 0.000 0.206 159 K C 2.184 178.793 176.600 0.015 0.000 1.049 159 K CA 1.592 57.883 56.287 0.006 0.000 0.933 159 K CB -0.191 32.314 32.500 0.008 0.000 0.717 159 K HN 0.334 nan 8.250 nan 0.000 0.442 160 K N 1.207 121.616 120.400 0.015 0.000 2.026 160 K HA -0.181 4.140 4.320 0.001 0.000 0.208 160 K C 2.152 178.770 176.600 0.031 0.000 1.048 160 K CA 1.307 57.608 56.287 0.023 0.000 0.929 160 K CB -0.134 32.381 32.500 0.024 0.000 0.713 160 K HN 0.017 nan 8.250 nan 0.000 0.439 161 I N 1.262 121.855 120.570 0.038 0.000 2.315 161 I HA -0.171 3.999 4.170 0.001 0.000 0.248 161 I C 1.745 177.890 176.117 0.046 0.000 1.117 161 I CA 1.169 62.501 61.300 0.053 0.000 1.404 161 I CB -0.052 37.995 38.000 0.078 0.000 1.071 161 I HN 0.240 nan 8.210 nan 0.000 0.419 162 I N 0.716 121.308 120.570 0.037 0.000 2.208 162 I HA -0.259 3.912 4.170 0.001 0.000 0.245 162 I C 2.568 178.703 176.117 0.029 0.000 1.097 162 I CA 1.620 62.940 61.300 0.033 0.000 1.363 162 I CB -1.234 36.782 38.000 0.027 0.000 1.051 162 I HN 0.392 nan 8.210 nan 0.000 0.413 163 G N -0.114 108.702 108.800 0.026 0.000 2.440 163 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 163 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 163 G C 1.568 176.481 174.900 0.022 0.000 1.154 163 G CA 0.541 45.654 45.100 0.022 0.000 0.767 163 G HN 0.431 nan 8.290 nan 0.000 0.552 164 Q N -0.497 119.319 119.800 0.027 0.000 2.224 164 Q HA 0.013 4.353 4.340 0.001 0.000 0.203 164 Q C 2.192 178.208 176.000 0.027 0.000 0.970 164 Q CA 1.051 56.871 55.803 0.028 0.000 0.865 164 Q CB 0.130 28.889 28.738 0.034 0.000 0.922 164 Q HN 0.472 nan 8.270 nan 0.000 0.445 165 V N -0.334 119.598 119.914 0.030 0.000 3.483 165 V HA 0.095 4.216 4.120 0.001 0.000 0.301 165 V C 1.499 177.603 176.094 0.017 0.000 1.389 165 V CA 0.057 62.371 62.300 0.025 0.000 1.101 165 V CB 0.184 32.028 31.823 0.034 0.000 0.971 165 V HN 0.088 nan 8.190 nan 0.000 0.434 166 R N 3.055 123.565 120.500 0.017 0.000 2.127 166 R HA -0.175 4.165 4.340 0.001 0.000 0.238 166 R C 1.712 178.013 176.300 0.002 0.000 1.134 166 R CA 2.131 58.238 56.100 0.012 0.000 0.975 166 R CB -0.524 29.784 30.300 0.013 0.000 0.865 166 R HN 0.691 nan 8.270 nan 0.000 0.447 167 D N -0.568 119.832 120.400 0.000 0.000 2.371 167 D HA -0.140 4.500 4.640 0.001 0.000 0.221 167 D C 0.858 177.150 176.300 -0.012 0.000 0.986 167 D CA 0.748 54.743 54.000 -0.007 0.000 0.899 167 D CB -0.293 40.505 40.800 -0.005 0.000 0.902 167 D HN 0.419 nan 8.370 nan 0.000 0.530 168 Q N -0.289 119.505 119.800 -0.009 0.000 2.360 168 Q HA 0.398 4.739 4.340 0.001 0.000 0.202 168 Q C 0.093 176.081 176.000 -0.018 0.000 0.915 168 Q CA 0.326 56.120 55.803 -0.014 0.000 0.943 168 Q CB 0.658 29.388 28.738 -0.013 0.000 1.064 168 Q HN 0.357 nan 8.270 nan 0.000 0.511 169 A N -0.004 122.804 122.820 -0.019 0.000 2.549 169 A HA 0.293 4.614 4.320 0.001 0.000 0.297 169 A C -0.033 177.515 177.584 -0.061 0.000 1.061 169 A CA -0.610 51.412 52.037 -0.026 0.000 0.690 169 A CB 1.492 20.494 19.000 0.004 0.000 1.287 169 A HN 0.044 nan 8.150 nan 0.000 0.402 170 E N 0.392 120.513 120.200 -0.132 0.000 2.028 170 E HA -0.096 4.254 4.350 0.001 0.000 0.191 170 E C -0.179 176.270 176.600 -0.251 0.000 0.988 170 E CA 0.937 57.181 56.400 -0.260 0.000 0.799 170 E CB -0.095 29.313 29.700 -0.486 0.000 0.755 170 E HN 0.711 nan 8.360 nan 0.000 0.447 171 H N 0.332 119.408 119.070 0.011 0.000 2.502 171 H HA 0.011 4.567 4.556 0.001 0.000 0.327 171 H C 1.055 176.393 175.328 0.016 0.000 1.099 171 H CA -0.348 55.709 56.048 0.013 0.000 1.323 171 H CB 1.831 31.602 29.762 0.015 0.000 1.450 171 H HN 0.057 nan 8.280 nan 0.000 0.502 172 L N 4.192 125.500 121.223 0.142 0.000 2.043 172 L HA -0.246 4.094 4.340 0.001 0.000 0.212 172 L C 2.423 179.344 176.870 0.084 0.000 1.075 172 L CA 1.878 56.770 54.840 0.086 0.000 0.752 172 L CB -0.527 41.572 42.059 0.067 0.000 0.891 172 L HN 0.672 nan 8.230 nan 0.000 0.432 173 K N -2.093 118.363 120.400 0.092 0.000 2.103 173 K HA -0.180 4.141 4.320 0.001 0.000 0.207 173 K C 1.678 178.324 176.600 0.077 0.000 1.048 173 K CA 2.003 58.332 56.287 0.070 0.000 0.930 173 K CB -1.043 31.486 32.500 0.049 0.000 0.716 173 K HN 0.355 nan 8.250 nan 0.000 0.444 174 T N 1.362 115.973 114.554 0.095 0.000 2.737 174 T HA -0.041 4.310 4.350 0.001 0.000 0.265 174 T C 2.204 176.940 174.700 0.060 0.000 1.038 174 T CA 1.415 63.562 62.100 0.079 0.000 1.144 174 T CB -0.337 68.583 68.868 0.088 0.000 0.866 174 T HN 0.484 nan 8.240 nan 0.000 0.434 175 A N 1.137 123.991 122.820 0.057 0.000 1.933 175 A HA -0.052 4.269 4.320 0.001 0.000 0.218 175 A C 2.583 180.199 177.584 0.052 0.000 1.175 175 A CA 1.304 53.368 52.037 0.045 0.000 0.628 175 A CB -1.075 17.948 19.000 0.038 0.000 0.814 175 A HN 0.350 nan 8.150 nan 0.000 0.444 176 V N 0.122 120.070 119.914 0.056 0.000 2.332 176 V HA -0.279 3.841 4.120 0.001 0.000 0.248 176 V C 2.718 178.855 176.094 0.073 0.000 1.055 176 V CA 2.095 64.428 62.300 0.056 0.000 1.038 176 V CB -0.744 31.109 31.823 0.050 0.000 0.651 176 V HN 0.561 nan 8.190 nan 0.000 0.450 177 Q N -0.915 118.935 119.800 0.082 0.000 2.119 177 Q HA -0.068 4.273 4.340 0.001 0.000 0.201 177 Q C 2.183 178.261 176.000 0.129 0.000 0.972 177 Q CA 1.479 57.346 55.803 0.106 0.000 0.847 177 Q CB -0.428 28.372 28.738 0.102 0.000 0.903 177 Q HN 0.602 nan 8.270 nan 0.000 0.433 178 M N 0.100 119.752 119.600 0.086 0.000 2.108 178 M HA -0.161 4.319 4.480 0.001 0.000 0.261 178 M C 2.258 178.645 176.300 0.146 0.000 1.066 178 M CA 1.720 57.065 55.300 0.075 0.000 1.107 178 M CB -0.428 32.184 32.600 0.020 0.000 1.356 178 M HN 0.187 nan 8.290 nan 0.000 0.406 179 A N -0.192 122.697 122.820 0.115 0.000 1.902 179 A HA -0.104 4.217 4.320 0.001 0.000 0.217 179 A C 2.232 179.904 177.584 0.146 0.000 1.181 179 A CA 1.609 53.717 52.037 0.119 0.000 0.623 179 A CB -1.017 18.026 19.000 0.072 0.000 0.818 179 A HN 0.299 nan 8.150 nan 0.000 0.443 180 V N -1.118 118.871 119.914 0.125 0.000 2.287 180 V HA -0.281 3.839 4.120 0.001 0.000 0.248 180 V C 2.271 178.442 176.094 0.128 0.000 1.053 180 V CA 2.246 64.604 62.300 0.096 0.000 1.027 180 V CB -0.978 30.884 31.823 0.063 0.000 0.646 180 V HN 0.655 nan 8.190 nan 0.000 0.447 181 F N 0.422 120.400 119.950 0.048 0.000 2.069 181 F HA -0.227 4.300 4.527 0.001 0.000 0.298 181 F C 2.162 178.017 175.800 0.092 0.000 1.113 181 F CA 2.016 60.069 58.000 0.088 0.000 1.214 181 F CB -0.153 38.946 39.000 0.164 0.000 0.978 181 F HN 0.046 nan 8.300 nan 0.000 0.474 182 I N -0.370 120.459 120.570 0.433 0.000 2.179 182 I HA -0.344 3.827 4.170 0.001 0.000 0.242 182 I C 2.441 178.633 176.117 0.125 0.000 1.088 182 I CA 1.873 63.353 61.300 0.301 0.000 1.357 182 I CB -0.775 37.368 38.000 0.239 0.000 1.051 182 I HN 0.252 nan 8.210 nan 0.000 0.409 183 H N 1.407 120.497 119.070 0.033 0.000 2.319 183 H HA -0.168 4.389 4.556 0.001 0.000 0.299 183 H C 2.018 177.298 175.328 -0.081 0.000 1.092 183 H CA 2.124 58.160 56.048 -0.021 0.000 1.302 183 H CB -0.007 29.732 29.762 -0.040 0.000 1.373 183 H HN 0.203 nan 8.280 nan 0.000 0.497 184 N N -0.514 118.069 118.700 -0.195 0.000 2.331 184 N HA -0.102 4.638 4.740 0.001 0.000 0.180 184 N C 1.057 176.349 175.510 -0.364 0.000 1.019 184 N CA 1.053 53.913 53.050 -0.317 0.000 0.881 184 N CB -0.065 38.189 38.487 -0.389 0.000 0.972 184 N HN 0.568 nan 8.380 nan 0.000 0.435 185 H N -0.210 118.760 119.070 -0.167 0.000 2.622 185 H HA 0.177 4.733 4.556 0.001 0.000 0.269 185 H C 0.362 175.631 175.328 -0.099 0.000 0.977 185 H CA -0.021 55.921 56.048 -0.177 0.000 1.179 185 H CB 0.577 30.107 29.762 -0.387 0.000 1.458 185 H HN 0.126 nan 8.280 nan 0.000 0.531 186 K N 2.259 122.661 120.400 0.004 0.000 2.379 186 K HA 0.049 4.369 4.320 0.001 0.000 0.284 186 K C 0.362 176.953 176.600 -0.015 0.000 1.044 186 K CA -0.407 55.883 56.287 0.004 0.000 0.974 186 K CB 0.989 33.480 32.500 -0.016 0.000 0.962 186 K HN 0.068 nan 8.250 nan 0.000 0.474 187 R N 4.252 124.753 120.500 0.003 0.000 2.449 187 R HA -0.024 4.317 4.340 0.001 0.000 0.296 187 R C -0.328 175.964 176.300 -0.012 0.000 1.047 187 R CA 0.151 56.248 56.100 -0.005 0.000 1.018 187 R CB 0.548 30.837 30.300 -0.018 0.000 0.962 187 R HN 0.551 nan 8.270 nan 0.000 0.428 188 K N 3.562 123.958 120.400 -0.006 0.000 2.276 188 K HA 0.240 4.561 4.320 0.001 0.000 0.283 188 K C 0.138 176.734 176.600 -0.007 0.000 1.044 188 K CA 0.690 56.974 56.287 -0.004 0.000 0.944 188 K CB 0.771 33.277 32.500 0.010 0.000 1.012 188 K HN 0.861 nan 8.250 nan 0.000 0.472 189 G N 2.385 111.180 108.800 -0.007 0.000 2.598 189 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 189 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 189 G C 0.206 175.093 174.900 -0.021 0.000 1.302 189 G CA -0.434 44.659 45.100 -0.011 0.000 0.903 189 G HN 0.929 nan 8.290 nan 0.000 0.575 190 G N -1.265 107.519 108.800 -0.027 0.000 2.695 190 G HA2 0.620 4.580 3.960 0.001 0.000 0.213 190 G HA3 0.620 4.580 3.960 0.001 0.000 0.213 190 G C 0.414 175.282 174.900 -0.053 0.000 1.406 190 G CA -0.517 44.563 45.100 -0.032 0.000 1.049 190 G HN 1.066 nan 8.290 nan 0.000 0.573 191 I N 1.280 121.820 120.570 -0.050 0.000 2.587 191 I HA 0.305 4.476 4.170 0.001 0.000 0.284 191 I C 1.376 177.441 176.117 -0.087 0.000 1.134 191 I CA 1.587 62.847 61.300 -0.067 0.000 1.410 191 I CB 0.437 38.408 38.000 -0.049 0.000 1.392 191 I HN 0.864 nan 8.210 nan 0.000 0.545 192 G N 4.107 112.823 108.800 -0.141 0.000 2.255 192 G HA2 -0.149 3.811 3.960 0.001 0.000 0.196 192 G HA3 -0.149 3.811 3.960 0.001 0.000 0.196 192 G C 0.470 175.191 174.900 -0.298 0.000 0.998 192 G CA -0.327 44.661 45.100 -0.186 0.000 0.656 192 G HN 0.930 nan 8.290 nan 0.000 0.490 193 G N -0.710 107.944 108.800 -0.243 0.000 2.616 193 G HA2 0.580 4.541 3.960 0.001 0.000 0.268 193 G HA3 0.580 4.541 3.960 0.001 0.000 0.268 193 G C -0.634 174.009 174.900 -0.429 0.000 1.213 193 G CA -0.481 44.487 45.100 -0.220 0.000 0.926 193 G HN 0.354 nan 8.290 nan 0.000 0.523 194 Y N -1.008 119.283 120.300 -0.015 0.000 2.536 194 Y HA 0.490 5.041 4.550 0.001 0.000 0.347 194 Y C 0.783 176.669 175.900 -0.024 0.000 1.000 194 Y CA -0.767 57.324 58.100 -0.015 0.000 1.051 194 Y CB 2.157 40.607 38.460 -0.016 0.000 1.259 194 Y HN 0.714 nan 8.280 nan 0.000 0.468 195 S N 0.329 116.122 115.700 0.155 0.000 2.645 195 S HA 0.552 5.022 4.470 0.001 0.000 0.266 195 S C 1.099 175.730 174.600 0.051 0.000 1.258 195 S CA -0.196 58.042 58.200 0.064 0.000 0.990 195 S CB 1.408 64.649 63.200 0.068 0.000 0.967 195 S HN 0.899 nan 8.310 nan 0.000 0.556 196 A N 1.475 124.278 122.820 -0.028 0.000 1.933 196 A HA 0.142 4.463 4.320 0.001 0.000 0.218 196 A C 2.174 179.790 177.584 0.053 0.000 1.175 196 A CA 1.650 53.684 52.037 -0.005 0.000 0.628 196 A CB -1.809 17.164 19.000 -0.044 0.000 0.814 196 A HN 1.156 nan 8.150 nan 0.000 0.444 197 G N -0.491 108.361 108.800 0.087 0.000 2.422 197 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 197 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 197 G C 1.429 176.354 174.900 0.042 0.000 1.146 197 G CA 1.020 46.189 45.100 0.116 0.000 0.769 197 G HN 0.661 nan 8.290 nan 0.000 0.547 198 E N 0.006 120.249 120.200 0.071 0.000 2.106 198 E HA -0.040 4.311 4.350 0.001 0.000 0.192 198 E C 2.776 179.345 176.600 -0.053 0.000 0.984 198 E CA 0.335 56.772 56.400 0.061 0.000 0.806 198 E CB -0.054 29.758 29.700 0.186 0.000 0.750 198 E HN 0.340 nan 8.360 nan 0.000 0.458 199 R N 0.582 121.030 120.500 -0.087 0.000 2.073 199 R HA -0.111 4.230 4.340 0.001 0.000 0.234 199 R C 2.545 178.730 176.300 -0.192 0.000 1.134 199 R CA 1.154 57.146 56.100 -0.180 0.000 0.952 199 R CB -0.453 29.767 30.300 -0.134 0.000 0.850 199 R HN 0.229 nan 8.270 nan 0.000 0.433 200 I N 0.763 121.180 120.570 -0.255 0.000 2.226 200 I HA -0.261 3.909 4.170 0.001 0.000 0.245 200 I C 1.913 177.828 176.117 -0.337 0.000 1.100 200 I CA 1.308 62.318 61.300 -0.483 0.000 1.374 200 I CB 0.084 37.467 38.000 -1.029 0.000 1.057 200 I HN -0.040 nan 8.210 nan 0.000 0.413 201 V N 1.000 120.806 119.914 -0.180 0.000 2.358 201 V HA -0.268 3.853 4.120 0.001 0.000 0.246 201 V C 2.120 178.189 176.094 -0.042 0.000 1.047 201 V CA 2.054 64.340 62.300 -0.023 0.000 1.035 201 V CB -0.834 31.020 31.823 0.052 0.000 0.658 201 V HN 0.436 nan 8.190 nan 0.000 0.452 202 D N 0.103 120.452 120.400 -0.084 0.000 2.117 202 D HA -0.125 4.516 4.640 0.001 0.000 0.197 202 D C 2.088 178.336 176.300 -0.087 0.000 0.987 202 D CA 1.361 55.305 54.000 -0.094 0.000 0.829 202 D CB -0.165 40.530 40.800 -0.176 0.000 0.961 202 D HN 0.388 nan 8.370 nan 0.000 0.460 203 I N 0.841 121.348 120.570 -0.105 0.000 2.179 203 I HA -0.244 3.927 4.170 0.001 0.000 0.242 203 I C 2.228 178.323 176.117 -0.035 0.000 1.088 203 I CA 0.645 61.903 61.300 -0.070 0.000 1.357 203 I CB -0.076 37.891 38.000 -0.056 0.000 1.051 203 I HN -0.002 nan 8.210 nan 0.000 0.409 204 I N 0.938 121.487 120.570 -0.035 0.000 2.252 204 I HA -0.220 3.951 4.170 0.001 0.000 0.245 204 I C 2.847 178.977 176.117 0.022 0.000 1.102 204 I CA 1.629 62.940 61.300 0.019 0.000 1.385 204 I CB -1.658 36.389 38.000 0.079 0.000 1.064 204 I HN 0.173 nan 8.210 nan 0.000 0.414 205 A N 0.597 123.424 122.820 0.012 0.000 1.933 205 A HA -0.176 4.145 4.320 0.001 0.000 0.218 205 A C 2.429 180.013 177.584 0.000 0.000 1.175 205 A CA 2.295 54.337 52.037 0.009 0.000 0.628 205 A CB -1.063 17.940 19.000 0.005 0.000 0.814 205 A HN 0.416 nan 8.150 nan 0.000 0.444 206 T N -0.258 114.289 114.554 -0.011 0.000 2.746 206 T HA -0.157 4.193 4.350 0.001 0.000 0.267 206 T C 1.680 176.377 174.700 -0.005 0.000 1.039 206 T CA 1.755 63.847 62.100 -0.013 0.000 1.142 206 T CB -0.404 68.449 68.868 -0.026 0.000 0.866 206 T HN 0.659 nan 8.240 nan 0.000 0.444 207 D N 0.682 121.082 120.400 0.001 0.000 2.117 207 D HA -0.025 4.615 4.640 0.001 0.000 0.197 207 D C 1.954 178.261 176.300 0.011 0.000 0.987 207 D CA 0.766 54.772 54.000 0.009 0.000 0.829 207 D CB -0.284 40.528 40.800 0.021 0.000 0.961 207 D HN 0.363 nan 8.370 nan 0.000 0.460 208 I N 0.233 120.811 120.570 0.014 0.000 2.252 208 I HA -0.180 3.990 4.170 0.001 0.000 0.245 208 I C 1.644 177.764 176.117 0.006 0.000 1.102 208 I CA 0.654 61.961 61.300 0.012 0.000 1.385 208 I CB -0.285 37.722 38.000 0.013 0.000 1.064 208 I HN 0.145 nan 8.210 nan 0.000 0.414 209 Q N 0.000 119.802 119.800 0.003 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.804 55.803 0.001 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