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 2q47_1_A DATA FIRST_RESID 52 DATA SEQUENCE HLIPPLNFSX VDNGIFRSGF PDSANFSFLQ TLGLRSIIYL CPEPYPESNL DATA SEQUENCE QFLKSNGIRL FQFGIEGNKE PFVNIPDHKI RXALKVLLDE KNHPVLIHCK DATA SEQUENCE RGKHRTGCLV GCLRKLQKWC LTSIFDEYQR FAAAKARVSD QRFXEIFDVS DATA SEQUENCE S 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 52 H HA 0.000 nan 4.556 nan 0.000 0.296 52 H C 0.000 175.321 175.328 -0.011 0.000 0.993 52 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 52 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 53 L N 3.556 124.863 121.223 0.141 0.000 2.375 53 L HA 0.454 4.795 4.340 0.001 0.000 0.271 53 L C 0.486 177.326 176.870 -0.050 0.000 1.107 53 L CA -0.406 54.487 54.840 0.088 0.000 0.806 53 L CB 0.834 43.011 42.059 0.195 0.000 1.146 53 L HN 0.439 nan 8.230 nan 0.000 0.447 54 I N 3.441 123.941 120.570 -0.118 0.000 2.623 54 I HA 0.266 4.437 4.170 0.001 0.000 0.275 54 I C -2.301 173.550 176.117 -0.442 0.000 1.108 54 I CA -1.856 59.291 61.300 -0.255 0.000 1.120 54 I CB 1.365 39.266 38.000 -0.165 0.000 1.249 54 I HN 0.283 nan 8.210 nan 0.000 0.500 55 P HA -0.004 nan 4.420 nan 0.000 0.266 55 P C -2.240 174.804 177.300 -0.427 0.000 1.186 55 P CA -0.465 61.912 63.100 -1.204 0.000 0.767 55 P CB -0.211 30.622 31.700 -1.445 0.000 0.820 56 P HA -0.000 nan 4.420 nan 0.000 0.271 56 P C -0.196 177.114 177.300 0.016 0.000 1.233 56 P CA -0.334 62.730 63.100 -0.061 0.000 0.789 56 P CB 0.402 32.103 31.700 0.001 0.000 0.951 57 L N 2.083 123.312 121.223 0.010 0.000 2.628 57 L HA -0.101 4.240 4.340 0.001 0.000 0.292 57 L C 1.007 177.924 176.870 0.079 0.000 1.250 57 L CA 0.868 55.727 54.840 0.032 0.000 0.892 57 L CB -1.389 40.688 42.059 0.029 0.000 1.138 57 L HN 0.468 nan 8.230 nan 0.000 0.502 58 N N 2.824 121.576 118.700 0.087 0.000 2.678 58 N HA -0.334 4.407 4.740 0.001 0.000 0.249 58 N C -0.169 175.421 175.510 0.133 0.000 1.119 58 N CA 1.200 54.324 53.050 0.123 0.000 0.718 58 N CB -1.249 37.284 38.487 0.076 0.000 1.060 58 N HN 0.593 nan 8.380 nan 0.000 0.552 59 F N 0.901 120.864 119.950 0.022 0.000 2.553 59 F HA 0.315 4.842 4.527 0.000 0.000 0.356 59 F C 0.902 176.782 175.800 0.134 0.000 1.142 59 F CA 0.752 58.776 58.000 0.040 0.000 1.322 59 F CB 0.743 39.724 39.000 -0.031 0.000 1.126 59 F HN 0.050 nan 8.300 nan 0.000 0.599 63 D N -0.283 120.013 120.400 -0.173 0.000 2.541 63 D HA 0.269 4.909 4.640 0.001 0.000 0.276 63 D C 0.877 177.085 176.300 -0.153 0.000 1.190 63 D CA 0.208 54.141 54.000 -0.111 0.000 1.095 63 D CB 1.573 42.310 40.800 -0.105 0.000 1.173 63 D HN 0.361 nan 8.370 nan 0.000 0.604 64 N N -1.111 117.531 118.700 -0.097 0.000 2.002 64 N HA -0.181 4.559 4.740 0.001 0.000 0.199 64 N C 1.305 176.701 175.510 -0.190 0.000 1.067 64 N CA 1.714 54.708 53.050 -0.092 0.000 0.870 64 N CB -0.280 38.191 38.487 -0.026 0.000 1.073 64 N HN 0.350 nan 8.380 nan 0.000 0.432 65 G N -0.046 108.635 108.800 -0.197 0.000 3.523 65 G HA2 0.330 4.291 3.960 0.001 0.000 0.270 65 G HA3 0.330 4.291 3.960 0.001 0.000 0.270 65 G C -0.098 174.481 174.900 -0.534 0.000 1.134 65 G CA -0.275 44.658 45.100 -0.278 0.000 0.825 65 G HN 0.216 nan 8.290 nan 0.000 0.534 66 I N 0.036 120.238 120.570 -0.614 0.000 2.530 66 I HA 0.567 4.738 4.170 0.001 0.000 0.297 66 I C -0.953 174.795 176.117 -0.614 0.000 1.011 66 I CA -0.957 59.999 61.300 -0.574 0.000 1.107 66 I CB 2.161 39.891 38.000 -0.450 0.000 1.285 66 I HN -0.157 nan 8.210 nan 0.000 0.436 67 F N 3.501 123.387 119.950 -0.108 0.000 2.579 67 F HA 0.695 5.221 4.527 -0.001 0.000 0.324 67 F C -0.016 175.708 175.800 -0.125 0.000 1.058 67 F CA -0.744 57.196 58.000 -0.100 0.000 0.944 67 F CB 1.864 40.911 39.000 0.078 0.000 1.245 67 F HN 0.374 nan 8.300 nan 0.000 0.477 68 R N 0.272 120.766 120.500 -0.009 0.000 2.698 68 R HA 0.886 5.227 4.340 0.001 0.000 0.275 68 R C -1.583 174.648 176.300 -0.115 0.000 1.001 68 R CA -0.816 55.227 56.100 -0.095 0.000 0.896 68 R CB 2.157 32.301 30.300 -0.260 0.000 1.218 68 R HN 0.738 nan 8.270 nan 0.000 0.462 69 S N 0.193 115.888 115.700 -0.009 0.000 2.587 69 S HA 0.494 4.965 4.470 0.001 0.000 0.269 69 S C 0.383 175.012 174.600 0.048 0.000 1.154 69 S CA -0.503 57.726 58.200 0.048 0.000 0.824 69 S CB 1.228 64.552 63.200 0.206 0.000 1.118 69 S HN 0.809 nan 8.310 nan 0.000 0.462 70 G N 0.848 109.678 108.800 0.050 0.000 2.879 70 G HA2 0.216 4.177 3.960 0.001 0.000 0.200 70 G HA3 0.216 4.177 3.960 0.001 0.000 0.200 70 G C -0.310 174.684 174.900 0.158 0.000 1.437 70 G CA 1.036 46.184 45.100 0.080 0.000 0.835 70 G HN 0.940 nan 8.290 nan 0.000 0.640 71 F N 1.604 121.530 119.950 -0.040 0.000 2.671 71 F HA 0.572 5.101 4.527 0.002 0.000 0.332 71 F C -2.477 173.178 175.800 -0.242 0.000 1.189 71 F CA -2.927 54.987 58.000 -0.143 0.000 0.988 71 F CB 1.989 40.972 39.000 -0.028 0.000 1.258 71 F HN 0.017 nan 8.300 nan 0.000 0.471 72 P HA 0.245 nan 4.420 nan 0.000 0.272 72 P C -1.256 176.054 177.300 0.016 0.000 1.230 72 P CA 0.120 63.153 63.100 -0.111 0.000 0.788 72 P CB 0.781 32.343 31.700 -0.230 0.000 0.949 73 D N -1.522 118.780 120.400 -0.163 0.000 2.665 73 D HA 0.098 4.739 4.640 0.001 0.000 0.287 73 D C 0.515 176.233 176.300 -0.970 0.000 1.266 73 D CA -0.484 53.312 54.000 -0.340 0.000 0.830 73 D CB 0.372 41.022 40.800 -0.251 0.000 1.356 73 D HN 0.109 nan 8.370 nan 0.000 0.437 74 S N 0.137 115.063 115.700 -1.291 0.000 2.390 74 S HA -0.262 4.209 4.470 0.001 0.000 0.234 74 S C 2.009 175.970 174.600 -1.064 0.000 1.063 74 S CA 2.464 59.586 58.200 -1.796 0.000 1.108 74 S CB -0.859 61.937 63.200 -0.674 0.000 0.975 74 S HN 0.711 nan 8.310 nan 0.000 0.442 75 A N 1.442 123.924 122.820 -0.564 0.000 2.131 75 A HA -0.116 4.205 4.320 0.001 0.000 0.220 75 A C 1.668 179.084 177.584 -0.281 0.000 1.158 75 A CA 1.502 53.347 52.037 -0.321 0.000 0.665 75 A CB -0.662 18.203 19.000 -0.226 0.000 0.795 75 A HN 0.730 nan 8.150 nan 0.000 0.460 76 N N -1.563 116.909 118.700 -0.380 0.000 2.299 76 N HA 0.123 4.864 4.740 0.001 0.000 0.187 76 N C 0.749 176.206 175.510 -0.088 0.000 1.099 76 N CA -0.011 52.916 53.050 -0.205 0.000 0.867 76 N CB 0.046 38.421 38.487 -0.186 0.000 0.974 76 N HN 0.308 nan 8.380 nan 0.000 0.477 77 F N 2.119 121.905 119.950 -0.274 0.000 2.046 77 F HA -0.230 4.299 4.527 0.003 0.000 0.297 77 F C 2.885 178.575 175.800 -0.183 0.000 1.123 77 F CA 1.008 58.731 58.000 -0.463 0.000 1.199 77 F CB -1.383 37.373 39.000 -0.406 0.000 0.972 77 F HN 0.046 nan 8.300 nan 0.000 0.474 78 S N 0.727 116.519 115.700 0.152 0.000 2.377 78 S HA -0.358 4.113 4.470 0.001 0.000 0.224 78 S C 2.041 176.690 174.600 0.083 0.000 1.042 78 S CA 1.578 59.853 58.200 0.124 0.000 1.086 78 S CB -1.824 61.432 63.200 0.093 0.000 0.995 78 S HN 0.310 nan 8.310 nan 0.000 0.428 79 F N 2.626 122.533 119.950 -0.073 0.000 2.065 79 F HA -0.069 4.461 4.527 0.006 0.000 0.298 79 F C 2.167 177.873 175.800 -0.155 0.000 1.112 79 F CA 1.654 59.567 58.000 -0.144 0.000 1.212 79 F CB -0.590 38.263 39.000 -0.244 0.000 0.975 79 F HN 0.181 nan 8.300 nan 0.000 0.476 80 L N -0.010 121.140 121.223 -0.122 0.000 2.042 80 L HA -0.253 4.088 4.340 0.001 0.000 0.210 80 L C 2.032 178.876 176.870 -0.044 0.000 1.076 80 L CA 1.527 56.266 54.840 -0.169 0.000 0.749 80 L CB -0.734 41.287 42.059 -0.063 0.000 0.893 80 L HN 0.250 nan 8.230 nan 0.000 0.432 81 Q N -0.441 119.435 119.800 0.128 0.000 2.294 81 Q HA -0.065 4.275 4.340 0.001 0.000 0.222 81 Q C 0.317 176.331 176.000 0.023 0.000 0.903 81 Q CA 0.502 56.455 55.803 0.249 0.000 0.966 81 Q CB -0.025 28.939 28.738 0.378 0.000 1.091 81 Q HN 0.371 nan 8.270 nan 0.000 0.438 82 T N -1.796 112.690 114.554 -0.113 0.000 3.151 82 T HA 0.113 4.464 4.350 0.001 0.000 0.257 82 T C 1.068 175.665 174.700 -0.170 0.000 0.872 82 T CA -0.318 61.686 62.100 -0.160 0.000 0.873 82 T CB 0.163 68.875 68.868 -0.260 0.000 1.272 82 T HN 0.258 nan 8.240 nan 0.000 0.543 83 L N 1.622 122.697 121.223 -0.246 0.000 2.633 83 L HA 0.210 4.551 4.340 0.001 0.000 0.235 83 L C 1.667 178.577 176.870 0.068 0.000 1.163 83 L CA 0.748 55.499 54.840 -0.147 0.000 0.859 83 L CB -0.745 41.091 42.059 -0.372 0.000 0.973 83 L HN 0.532 nan 8.230 nan 0.000 0.451 84 G N 0.884 109.705 108.800 0.035 0.000 2.225 84 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 84 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 84 G C 0.117 175.075 174.900 0.097 0.000 1.060 84 G CA -0.380 44.759 45.100 0.065 0.000 0.833 84 G HN 0.254 nan 8.290 nan 0.000 0.498 85 L N -0.454 120.824 121.223 0.092 0.000 2.597 85 L HA 0.203 4.544 4.340 0.001 0.000 0.271 85 L C 1.824 178.752 176.870 0.097 0.000 1.157 85 L CA 0.149 55.064 54.840 0.126 0.000 0.928 85 L CB 0.497 42.646 42.059 0.150 0.000 1.216 85 L HN 0.383 nan 8.230 nan 0.000 0.481 86 R N 1.647 122.217 120.500 0.117 0.000 2.237 86 R HA 0.064 4.405 4.340 0.001 0.000 0.195 86 R C 0.167 176.544 176.300 0.128 0.000 0.956 86 R CA 0.643 56.803 56.100 0.100 0.000 1.029 86 R CB 0.539 30.902 30.300 0.104 0.000 0.972 86 R HN 0.841 nan 8.270 nan 0.000 0.493 87 S N -1.353 114.445 115.700 0.164 0.000 2.636 87 S HA 0.454 4.925 4.470 0.001 0.000 0.268 87 S C -0.852 173.874 174.600 0.211 0.000 1.159 87 S CA -1.057 57.275 58.200 0.220 0.000 0.815 87 S CB 1.562 64.970 63.200 0.347 0.000 1.130 87 S HN 0.034 nan 8.310 nan 0.000 0.471 88 I N 0.665 121.378 120.570 0.239 0.000 2.647 88 I HA 0.483 4.654 4.170 0.001 0.000 0.295 88 I C -1.204 175.036 176.117 0.205 0.000 1.078 88 I CA -0.961 60.459 61.300 0.201 0.000 1.048 88 I CB 2.053 40.146 38.000 0.154 0.000 1.239 88 I HN 0.601 nan 8.210 nan 0.000 0.421 89 I N 5.759 126.417 120.570 0.146 0.000 2.388 89 I HA 0.170 4.340 4.170 0.001 0.000 0.281 89 I C -1.238 174.884 176.117 0.008 0.000 1.046 89 I CA -0.626 60.756 61.300 0.138 0.000 1.187 89 I CB 0.764 38.838 38.000 0.124 0.000 1.351 89 I HN 0.427 nan 8.210 nan 0.000 0.472 90 Y N 7.492 127.659 120.300 -0.222 0.000 2.434 90 Y HA 0.430 4.981 4.550 0.001 0.000 0.341 90 Y C -0.093 175.701 175.900 -0.177 0.000 0.965 90 Y CA -1.022 56.804 58.100 -0.457 0.000 1.205 90 Y CB 0.917 39.147 38.460 -0.384 0.000 1.121 90 Y HN 0.458 nan 8.280 nan 0.000 0.507 91 L N 6.297 127.354 121.223 -0.278 0.000 2.779 91 L HA 0.222 4.563 4.340 0.001 0.000 0.239 91 L C -0.524 176.159 176.870 -0.312 0.000 1.245 91 L CA 0.089 54.800 54.840 -0.214 0.000 1.064 91 L CB -0.784 41.239 42.059 -0.059 0.000 1.350 91 L HN 0.577 nan 8.230 nan 0.000 0.455 92 C N 0.135 118.992 119.300 -0.739 0.000 2.455 92 C HA 0.373 4.834 4.460 0.001 0.000 0.320 92 C C -1.502 173.255 174.990 -0.388 0.000 1.226 92 C CA -1.087 57.662 59.018 -0.448 0.000 1.569 92 C CB 2.188 29.853 27.740 -0.125 0.000 2.200 92 C HN 0.180 nan 8.230 nan 0.000 0.491 93 P HA 0.129 nan 4.420 nan 0.000 0.253 93 P C -0.333 176.986 177.300 0.033 0.000 1.508 93 P CA 0.629 63.696 63.100 -0.055 0.000 0.883 93 P CB 0.150 31.833 31.700 -0.028 0.000 1.519 94 E N 0.555 120.822 120.200 0.111 0.000 2.299 94 E HA 0.522 4.873 4.350 0.001 0.000 0.265 94 E C -2.670 174.143 176.600 0.354 0.000 0.911 94 E CA -2.585 53.943 56.400 0.213 0.000 0.789 94 E CB 0.283 30.130 29.700 0.246 0.000 1.246 94 E HN 0.001 nan 8.360 nan 0.000 0.427 95 P HA 0.052 nan 4.420 nan 0.000 0.274 95 P C -1.124 176.391 177.300 0.357 0.000 1.231 95 P CA -0.288 62.987 63.100 0.293 0.000 0.790 95 P CB 0.285 32.090 31.700 0.174 0.000 0.951 96 Y N 3.827 124.202 120.300 0.126 0.000 2.402 96 Y HA 0.138 4.689 4.550 0.001 0.000 0.333 96 Y C -1.494 174.447 175.900 0.070 0.000 1.076 96 Y CA -2.177 55.926 58.100 0.004 0.000 1.299 96 Y CB -0.280 38.128 38.460 -0.086 0.000 1.197 96 Y HN 0.311 nan 8.280 nan 0.000 0.517 97 P HA -0.067 nan 4.420 nan 0.000 0.260 97 P C -0.035 177.289 177.300 0.040 0.000 1.185 97 P CA 0.281 63.373 63.100 -0.012 0.000 0.763 97 P CB 0.964 32.625 31.700 -0.064 0.000 0.776 98 E N 2.263 122.503 120.200 0.067 0.000 2.095 98 E HA -0.256 4.095 4.350 0.001 0.000 0.212 98 E C 2.082 178.743 176.600 0.102 0.000 1.044 98 E CA 2.420 58.870 56.400 0.083 0.000 0.857 98 E CB -1.203 28.533 29.700 0.060 0.000 0.764 98 E HN 0.437 nan 8.360 nan 0.000 0.462 99 S N 0.510 116.273 115.700 0.105 0.000 2.372 99 S HA -0.258 4.212 4.470 0.001 0.000 0.227 99 S C 1.851 176.615 174.600 0.273 0.000 1.044 99 S CA 1.675 59.980 58.200 0.174 0.000 1.050 99 S CB -0.511 62.783 63.200 0.156 0.000 0.901 99 S HN 0.246 nan 8.310 nan 0.000 0.447 100 N N 0.956 119.812 118.700 0.261 0.000 2.062 100 N HA -0.011 4.730 4.740 0.001 0.000 0.191 100 N C 1.628 177.268 175.510 0.218 0.000 1.042 100 N CA 0.751 53.969 53.050 0.280 0.000 0.845 100 N CB -0.522 37.944 38.487 -0.034 0.000 1.024 100 N HN 0.207 nan 8.380 nan 0.000 0.424 101 L N 1.187 122.571 121.223 0.268 0.000 2.129 101 L HA -0.191 4.149 4.340 0.001 0.000 0.212 101 L C 2.074 179.031 176.870 0.144 0.000 1.087 101 L CA 1.694 56.723 54.840 0.315 0.000 0.757 101 L CB -1.023 41.194 42.059 0.263 0.000 0.896 101 L HN 0.243 nan 8.230 nan 0.000 0.434 102 Q N -0.787 119.072 119.800 0.099 0.000 2.050 102 Q HA -0.278 4.063 4.340 0.001 0.000 0.202 102 Q C 2.155 178.146 176.000 -0.014 0.000 0.980 102 Q CA 2.389 58.214 55.803 0.037 0.000 0.840 102 Q CB -0.770 27.995 28.738 0.045 0.000 0.898 102 Q HN 0.583 nan 8.270 nan 0.000 0.424 103 F N -0.053 119.753 119.950 -0.241 0.000 2.102 103 F HA -0.158 4.372 4.527 0.004 0.000 0.298 103 F C 1.932 177.613 175.800 -0.198 0.000 1.105 103 F CA 1.361 59.137 58.000 -0.373 0.000 1.239 103 F CB -0.406 38.046 39.000 -0.914 0.000 0.991 103 F HN 0.226 nan 8.300 nan 0.000 0.474 104 L N 0.675 121.981 121.223 0.138 0.000 1.965 104 L HA -0.384 3.957 4.340 0.001 0.000 0.226 104 L C 2.431 179.244 176.870 -0.095 0.000 1.083 104 L CA 2.388 57.279 54.840 0.084 0.000 0.790 104 L CB -0.603 41.524 42.059 0.113 0.000 0.898 104 L HN 0.188 nan 8.230 nan 0.000 0.439 105 K N 0.000 120.351 120.400 -0.082 0.000 1.965 105 K HA -0.151 4.170 4.320 0.001 0.000 0.218 105 K C 1.413 177.923 176.600 -0.151 0.000 1.048 105 K CA 1.699 57.924 56.287 -0.103 0.000 0.960 105 K CB -0.619 31.839 32.500 -0.069 0.000 0.732 105 K HN 0.506 nan 8.250 nan 0.000 0.444 106 S N 1.553 117.152 115.700 -0.168 0.000 3.397 106 S HA 0.006 4.477 4.470 0.001 0.000 0.242 106 S C 0.329 174.755 174.600 -0.290 0.000 1.173 106 S CA 0.210 58.297 58.200 -0.189 0.000 1.225 106 S CB -0.530 62.573 63.200 -0.161 0.000 1.188 106 S HN 0.236 nan 8.310 nan 0.000 0.459 107 N N 0.039 118.564 118.700 -0.291 0.000 2.073 107 N HA 0.136 4.877 4.740 0.001 0.000 0.227 107 N C 0.724 176.118 175.510 -0.192 0.000 1.367 107 N CA 0.468 53.315 53.050 -0.338 0.000 0.775 107 N CB 0.819 38.919 38.487 -0.645 0.000 1.234 107 N HN 0.647 nan 8.380 nan 0.000 0.512 108 G N 1.804 110.525 108.800 -0.133 0.000 2.283 108 G HA2 -0.271 3.690 3.960 0.001 0.000 0.280 108 G HA3 -0.271 3.690 3.960 0.001 0.000 0.280 108 G C -0.065 174.806 174.900 -0.048 0.000 1.029 108 G CA 0.285 45.340 45.100 -0.075 0.000 0.840 108 G HN 0.356 nan 8.290 nan 0.000 0.505 109 I N 0.829 121.360 120.570 -0.064 0.000 2.355 109 I HA 0.374 4.545 4.170 0.001 0.000 0.288 109 I C 0.512 176.622 176.117 -0.012 0.000 0.999 109 I CA -1.043 60.249 61.300 -0.012 0.000 1.163 109 I CB 0.989 38.980 38.000 -0.015 0.000 1.316 109 I HN -0.034 nan 8.210 nan 0.000 0.454 110 R N 5.065 125.590 120.500 0.042 0.000 2.459 110 R HA 0.527 4.868 4.340 0.001 0.000 0.281 110 R C -0.794 175.497 176.300 -0.014 0.000 1.050 110 R CA -0.944 55.139 56.100 -0.027 0.000 1.055 110 R CB 1.554 31.863 30.300 0.015 0.000 1.045 110 R HN 0.384 nan 8.270 nan 0.000 0.495 111 L N 2.417 123.511 121.223 -0.216 0.000 2.322 111 L HA 0.494 4.835 4.340 0.001 0.000 0.281 111 L C -1.376 175.279 176.870 -0.359 0.000 1.014 111 L CA -0.304 54.422 54.840 -0.189 0.000 0.815 111 L CB 0.930 42.808 42.059 -0.302 0.000 1.247 111 L HN 0.370 nan 8.230 nan 0.000 0.421 112 F N 3.874 123.698 119.950 -0.211 0.000 2.382 112 F HA 0.420 4.946 4.527 -0.001 0.000 0.361 112 F C 0.058 175.516 175.800 -0.571 0.000 1.109 112 F CA -0.421 57.335 58.000 -0.407 0.000 1.031 112 F CB 1.338 40.190 39.000 -0.248 0.000 1.234 112 F HN 0.492 nan 8.300 nan 0.000 0.445 113 Q N 4.503 124.003 119.800 -0.499 0.000 2.466 113 Q HA 0.371 4.712 4.340 0.001 0.000 0.242 113 Q C -1.549 174.148 176.000 -0.504 0.000 1.046 113 Q CA -0.508 55.055 55.803 -0.400 0.000 0.841 113 Q CB 0.352 28.990 28.738 -0.167 0.000 1.193 113 Q HN 0.519 nan 8.270 nan 0.000 0.508 114 F N 2.416 122.314 119.950 -0.088 0.000 2.467 114 F HA 0.331 4.859 4.527 0.000 0.000 0.349 114 F C 1.199 176.913 175.800 -0.143 0.000 1.182 114 F CA -0.721 57.225 58.000 -0.090 0.000 1.279 114 F CB 0.588 39.553 39.000 -0.058 0.000 1.626 114 F HN 0.588 nan 8.300 nan 0.000 0.596 115 G N 4.362 113.129 108.800 -0.055 0.000 2.195 115 G HA2 0.263 4.224 3.960 0.001 0.000 0.264 115 G HA3 0.263 4.224 3.960 0.001 0.000 0.264 115 G C 0.020 174.893 174.900 -0.044 0.000 1.148 115 G CA -0.357 44.686 45.100 -0.094 0.000 1.023 115 G HN 0.717 nan 8.290 nan 0.000 0.429 116 I N 0.355 120.892 120.570 -0.054 0.000 2.382 116 I HA 0.459 4.630 4.170 0.001 0.000 0.285 116 I C -0.054 176.038 176.117 -0.042 0.000 1.007 116 I CA -1.314 59.961 61.300 -0.042 0.000 1.142 116 I CB 1.777 39.749 38.000 -0.046 0.000 1.289 116 I HN 0.267 nan 8.210 nan 0.000 0.453 117 E N 4.497 124.675 120.200 -0.036 0.000 2.529 117 E HA 0.265 4.616 4.350 0.001 0.000 0.259 117 E C 0.185 176.766 176.600 -0.031 0.000 0.966 117 E CA 0.495 56.878 56.400 -0.028 0.000 0.937 117 E CB 0.799 30.482 29.700 -0.029 0.000 0.923 117 E HN 0.868 nan 8.360 nan 0.000 0.468 118 G N 4.834 113.629 108.800 -0.007 0.000 2.468 118 G HA2 0.270 4.231 3.960 0.001 0.000 0.315 118 G HA3 0.270 4.231 3.960 0.001 0.000 0.315 118 G C -0.748 174.157 174.900 0.008 0.000 1.203 118 G CA -0.575 44.529 45.100 0.008 0.000 0.962 118 G HN 0.491 nan 8.290 nan 0.000 0.476 119 N N 1.570 120.258 118.700 -0.020 0.000 2.362 119 N HA 0.323 5.064 4.740 0.001 0.000 0.299 119 N C -0.054 175.449 175.510 -0.012 0.000 1.170 119 N CA -0.577 52.461 53.050 -0.020 0.000 0.825 119 N CB 2.064 40.513 38.487 -0.064 0.000 1.299 119 N HN 0.312 nan 8.380 nan 0.000 0.502 120 K N 0.779 121.187 120.400 0.013 0.000 2.336 120 K HA -0.074 4.247 4.320 0.001 0.000 0.262 120 K C 0.891 177.486 176.600 -0.008 0.000 0.992 120 K CA -0.052 56.245 56.287 0.018 0.000 0.927 120 K CB 0.633 33.156 32.500 0.039 0.000 0.956 120 K HN 0.552 nan 8.250 nan 0.000 0.495 121 E N 2.766 122.953 120.200 -0.022 0.000 2.130 121 E HA -0.169 4.182 4.350 0.001 0.000 0.196 121 E C -0.886 175.729 176.600 0.026 0.000 0.998 121 E CA 1.674 58.055 56.400 -0.031 0.000 0.806 121 E CB -1.042 28.633 29.700 -0.042 0.000 0.738 121 E HN 0.504 nan 8.360 nan 0.000 0.459 122 P HA -0.180 nan 4.420 nan 0.000 0.218 122 P C 0.113 177.529 177.300 0.194 0.000 1.154 122 P CA 1.336 64.493 63.100 0.095 0.000 0.872 122 P CB -0.047 31.706 31.700 0.088 0.000 0.790 123 F N -0.278 119.667 119.950 -0.009 0.000 2.915 123 F HA 0.372 4.900 4.527 0.002 0.000 0.350 123 F C -0.775 175.019 175.800 -0.011 0.000 1.248 123 F CA -1.309 56.686 58.000 -0.008 0.000 1.084 123 F CB 0.780 39.779 39.000 -0.002 0.000 1.391 123 F HN -0.365 nan 8.300 nan 0.000 0.548 124 V N 3.305 122.978 119.914 -0.401 0.000 3.285 124 V HA 0.693 4.813 4.120 0.001 0.000 0.302 124 V C -0.912 174.855 176.094 -0.545 0.000 1.247 124 V CA -1.239 60.810 62.300 -0.417 0.000 1.035 124 V CB 2.023 33.718 31.823 -0.213 0.000 1.223 124 V HN 0.718 nan 8.190 nan 0.000 0.475 125 N N -0.341 118.157 118.700 -0.337 0.000 5.024 125 N HA 0.262 5.003 4.740 0.001 0.000 0.160 125 N C -2.014 173.365 175.510 -0.219 0.000 1.071 125 N CA -0.302 52.593 53.050 -0.259 0.000 1.071 125 N CB 0.375 38.690 38.487 -0.287 0.000 1.562 125 N HN 0.540 nan 8.380 nan 0.000 0.985 126 I N 3.663 124.076 120.570 -0.262 0.000 2.365 126 I HA 0.405 4.576 4.170 0.001 0.000 0.291 126 I C -1.797 174.173 176.117 -0.246 0.000 1.004 126 I CA -1.944 59.120 61.300 -0.393 0.000 1.311 126 I CB 1.096 38.526 38.000 -0.950 0.000 1.401 126 I HN 0.415 nan 8.210 nan 0.000 0.491 127 P HA 0.060 nan 4.420 nan 0.000 0.271 127 P C 0.537 177.885 177.300 0.079 0.000 1.380 127 P CA -0.054 63.040 63.100 -0.011 0.000 0.992 127 P CB 0.412 32.103 31.700 -0.015 0.000 1.230 128 D N 1.822 122.355 120.400 0.221 0.000 2.123 128 D HA -0.236 4.405 4.640 0.001 0.000 0.196 128 D C 1.340 177.828 176.300 0.314 0.000 0.992 128 D CA 1.478 55.722 54.000 0.407 0.000 0.833 128 D CB 0.006 41.035 40.800 0.382 0.000 0.954 128 D HN 0.542 nan 8.370 nan 0.000 0.455 129 H N 0.358 119.495 119.070 0.113 0.000 2.253 129 H HA -0.101 4.456 4.556 0.001 0.000 0.296 129 H C 2.322 177.670 175.328 0.032 0.000 1.074 129 H CA 1.571 57.659 56.048 0.066 0.000 1.263 129 H CB 0.253 30.046 29.762 0.051 0.000 1.363 129 H HN -0.004 nan 8.280 nan 0.000 0.489 130 K N 0.205 120.640 120.400 0.058 0.000 2.034 130 K HA -0.187 4.134 4.320 0.001 0.000 0.214 130 K C 2.186 178.716 176.600 -0.117 0.000 1.051 130 K CA 1.806 58.059 56.287 -0.057 0.000 0.931 130 K CB -0.088 32.407 32.500 -0.009 0.000 0.715 130 K HN 0.298 nan 8.250 nan 0.000 0.446 131 I N 1.476 122.028 120.570 -0.029 0.000 2.194 131 I HA -0.240 3.931 4.170 0.001 0.000 0.246 131 I C 1.415 177.479 176.117 -0.088 0.000 1.093 131 I CA 1.406 62.673 61.300 -0.054 0.000 1.355 131 I CB -1.044 37.001 38.000 0.075 0.000 1.046 131 I HN 0.213 nan 8.210 nan 0.000 0.413 135 L N 0.553 121.621 121.223 -0.259 0.000 2.353 135 L HA 0.073 4.414 4.340 0.001 0.000 0.220 135 L C 1.908 178.720 176.870 -0.096 0.000 1.133 135 L CA 2.135 56.896 54.840 -0.132 0.000 0.798 135 L CB -0.303 41.715 42.059 -0.069 0.000 0.922 135 L HN 0.327 nan 8.230 nan 0.000 0.445 136 K N -0.739 119.590 120.400 -0.119 0.000 1.991 136 K HA 0.001 4.322 4.320 0.001 0.000 0.207 136 K C 2.029 178.589 176.600 -0.066 0.000 1.045 136 K CA 1.584 57.833 56.287 -0.062 0.000 0.937 136 K CB -0.498 31.982 32.500 -0.034 0.000 0.720 136 K HN 0.245 nan 8.250 nan 0.000 0.438 137 V N 2.031 121.891 119.914 -0.090 0.000 2.295 137 V HA -0.248 3.873 4.120 0.001 0.000 0.246 137 V C 2.506 178.508 176.094 -0.153 0.000 1.049 137 V CA 1.496 63.711 62.300 -0.141 0.000 1.024 137 V CB -0.521 31.155 31.823 -0.246 0.000 0.648 137 V HN 0.225 nan 8.190 nan 0.000 0.447 138 L N -0.165 120.993 121.223 -0.109 0.000 2.081 138 L HA -0.184 4.157 4.340 0.001 0.000 0.212 138 L C 2.075 178.992 176.870 0.078 0.000 1.080 138 L CA 1.925 56.763 54.840 -0.003 0.000 0.754 138 L CB -0.576 41.462 42.059 -0.035 0.000 0.893 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 L N -0.714 120.497 121.223 -0.019 0.000 2.551 139 L HA -0.038 4.303 4.340 0.001 0.000 0.228 139 L C 0.514 177.311 176.870 -0.121 0.000 1.153 139 L CA 0.140 54.958 54.840 -0.037 0.000 0.851 139 L CB -0.512 41.526 42.059 -0.035 0.000 0.959 139 L HN 0.250 nan 8.230 nan 0.000 0.451 140 D N 0.591 120.895 120.400 -0.160 0.000 2.365 140 D HA -0.027 4.613 4.640 0.001 0.000 0.237 140 D C 1.042 177.110 176.300 -0.386 0.000 1.190 140 D CA 0.040 53.924 54.000 -0.194 0.000 0.867 140 D CB 1.031 41.758 40.800 -0.122 0.000 1.050 140 D HN 0.086 nan 8.370 nan 0.000 0.491 141 E N 3.168 123.139 120.200 -0.382 0.000 2.147 141 E HA -0.232 4.119 4.350 0.001 0.000 0.199 141 E C 1.404 177.820 176.600 -0.307 0.000 1.005 141 E CA 1.175 57.295 56.400 -0.466 0.000 0.810 141 E CB 0.145 29.716 29.700 -0.215 0.000 0.736 141 E HN 0.581 nan 8.360 nan 0.000 0.460 142 K N 0.538 120.838 120.400 -0.167 0.000 2.281 142 K HA -0.097 4.224 4.320 0.001 0.000 0.203 142 K C 1.782 178.361 176.600 -0.035 0.000 1.046 142 K CA 0.827 57.073 56.287 -0.069 0.000 0.938 142 K CB -0.021 32.461 32.500 -0.031 0.000 0.737 142 K HN 0.055 nan 8.250 nan 0.000 0.458 143 N N 0.362 119.013 118.700 -0.081 0.000 2.300 143 N HA -0.049 4.692 4.740 0.001 0.000 0.179 143 N C 0.129 175.720 175.510 0.135 0.000 1.016 143 N CA 0.528 53.581 53.050 0.004 0.000 0.876 143 N CB 0.015 38.444 38.487 -0.097 0.000 0.979 143 N HN 0.401 nan 8.380 nan 0.000 0.432 144 H N 0.835 119.900 119.070 -0.009 0.000 2.790 144 H HA 0.144 4.700 4.556 0.000 0.000 0.358 144 H C -2.064 173.287 175.328 0.039 0.000 1.103 144 H CA -1.596 54.458 56.048 0.011 0.000 1.426 144 H CB 0.351 30.105 29.762 -0.014 0.000 1.424 144 H HN 0.023 nan 8.280 nan 0.000 0.599 145 P HA 0.054 nan 4.420 nan 0.000 0.281 145 P C -0.880 176.531 177.300 0.186 0.000 1.252 145 P CA -0.029 63.179 63.100 0.179 0.000 0.778 145 P CB 0.967 32.796 31.700 0.215 0.000 0.895 146 V N 4.038 124.034 119.914 0.136 0.000 2.960 146 V HA 0.477 4.597 4.120 0.001 0.000 0.315 146 V C -0.398 175.823 176.094 0.212 0.000 1.087 146 V CA -0.846 61.546 62.300 0.152 0.000 0.982 146 V CB 2.213 34.087 31.823 0.086 0.000 1.039 146 V HN 0.306 nan 8.190 nan 0.000 0.437 147 L N 3.936 125.299 121.223 0.233 0.000 2.333 147 L HA 0.654 4.994 4.340 0.001 0.000 0.280 147 L C -0.666 176.330 176.870 0.209 0.000 1.004 147 L CA 0.107 55.112 54.840 0.276 0.000 0.820 147 L CB 1.168 43.408 42.059 0.302 0.000 1.247 147 L HN 0.530 nan 8.230 nan 0.000 0.416 148 I N 5.593 126.254 120.570 0.152 0.000 2.331 148 I HA 0.438 4.609 4.170 0.001 0.000 0.292 148 I C -0.698 175.516 176.117 0.160 0.000 0.998 148 I CA -0.414 60.943 61.300 0.095 0.000 1.267 148 I CB 0.863 38.870 38.000 0.011 0.000 1.386 148 I HN 0.857 nan 8.210 nan 0.000 0.476 149 H N 4.693 123.807 119.070 0.073 0.000 3.037 149 H HA 0.640 5.196 4.556 0.001 0.000 0.336 149 H C -0.872 174.516 175.328 0.099 0.000 1.323 149 H CA -1.014 55.066 56.048 0.052 0.000 1.159 149 H CB 1.157 30.928 29.762 0.014 0.000 1.882 149 H HN 0.710 nan 8.280 nan 0.000 0.535 150 C N 1.477 120.947 119.300 0.282 0.000 4.104 150 C HA 0.586 5.047 4.460 0.001 0.000 0.150 150 C C 1.389 176.669 174.990 0.484 0.000 3.163 150 C CA 0.129 59.308 59.018 0.267 0.000 1.743 150 C CB 0.473 28.279 27.740 0.111 0.000 3.735 150 C HN 0.957 nan 8.230 nan 0.000 0.447 151 K N 0.111 120.719 120.400 0.347 0.000 2.102 151 K HA 0.274 4.595 4.320 0.001 0.000 0.208 151 K C 2.123 178.856 176.600 0.222 0.000 1.027 151 K CA 0.379 56.893 56.287 0.378 0.000 0.958 151 K CB -0.020 32.603 32.500 0.206 0.000 0.819 151 K HN 0.469 nan 8.250 nan 0.000 0.453 152 R N -0.700 119.838 120.500 0.063 0.000 2.312 152 R HA 0.186 4.527 4.340 0.001 0.000 0.205 152 R C 0.146 176.423 176.300 -0.037 0.000 0.904 152 R CA 0.610 56.705 56.100 -0.008 0.000 1.052 152 R CB 1.025 31.268 30.300 -0.095 0.000 1.014 152 R HN 0.548 nan 8.270 nan 0.000 0.503 153 G N 1.595 110.377 108.800 -0.030 0.000 2.295 153 G HA2 -0.328 3.633 3.960 0.001 0.000 0.287 153 G HA3 -0.328 3.633 3.960 0.001 0.000 0.287 153 G C 0.372 175.174 174.900 -0.163 0.000 1.055 153 G CA 0.950 46.008 45.100 -0.070 0.000 0.922 153 G HN 0.377 nan 8.290 nan 0.000 0.503 154 K N -1.943 118.324 120.400 -0.222 0.000 2.412 154 K HA 0.192 4.513 4.320 0.001 0.000 0.201 154 K C 1.733 178.266 176.600 -0.112 0.000 1.275 154 K CA 0.620 56.761 56.287 -0.243 0.000 0.910 154 K CB 0.447 32.757 32.500 -0.318 0.000 1.346 154 K HN 0.577 nan 8.250 nan 0.000 0.490 155 H N 0.452 119.524 119.070 0.003 0.000 2.300 155 H HA 0.200 4.757 4.556 0.002 0.000 0.322 155 H C 2.057 177.433 175.328 0.080 0.000 1.088 155 H CA -0.054 56.056 56.048 0.105 0.000 1.532 155 H CB 0.217 30.026 29.762 0.079 0.000 1.488 155 H HN -0.103 nan 8.280 nan 0.000 0.607 156 R N 0.672 121.255 120.500 0.138 0.000 2.122 156 R HA -0.126 4.215 4.340 0.001 0.000 0.236 156 R C 2.217 178.533 176.300 0.026 0.000 1.129 156 R CA 2.208 58.333 56.100 0.042 0.000 0.925 156 R CB -0.692 29.617 30.300 0.016 0.000 0.850 156 R HN 0.235 nan 8.270 nan 0.000 0.431 157 T N -0.092 114.464 114.554 0.003 0.000 3.052 157 T HA -0.096 4.255 4.350 0.001 0.000 0.270 157 T C 1.550 176.232 174.700 -0.031 0.000 1.147 157 T CA 1.142 63.222 62.100 -0.033 0.000 1.089 157 T CB -0.230 68.599 68.868 -0.064 0.000 0.875 157 T HN 0.589 nan 8.240 nan 0.000 0.541 158 G N -0.137 108.698 108.800 0.058 0.000 2.411 158 G HA2 -0.124 3.837 3.960 0.001 0.000 0.213 158 G HA3 -0.124 3.837 3.960 0.001 0.000 0.213 158 G C 1.813 176.866 174.900 0.256 0.000 1.166 158 G CA 0.568 45.782 45.100 0.192 0.000 0.802 158 G HN 0.532 nan 8.290 nan 0.000 0.533 159 C N 0.071 119.482 119.300 0.186 0.000 2.473 159 C HA 0.024 4.485 4.460 0.001 0.000 0.279 159 C C 2.692 177.689 174.990 0.012 0.000 1.250 159 C CA 0.741 59.846 59.018 0.144 0.000 1.713 159 C CB -0.985 26.814 27.740 0.100 0.000 2.066 159 C HN 0.424 nan 8.230 nan 0.000 0.474 160 L N 1.178 122.380 121.223 -0.035 0.000 1.990 160 L HA -0.150 4.191 4.340 0.001 0.000 0.213 160 L C 2.451 179.239 176.870 -0.136 0.000 1.072 160 L CA 2.090 56.866 54.840 -0.107 0.000 0.755 160 L CB -0.762 41.243 42.059 -0.090 0.000 0.889 160 L HN 0.242 nan 8.230 nan 0.000 0.432 161 V N -0.172 119.680 119.914 -0.103 0.000 2.358 161 V HA -0.158 3.963 4.120 0.001 0.000 0.246 161 V C 2.602 178.600 176.094 -0.159 0.000 1.047 161 V CA 1.626 63.843 62.300 -0.138 0.000 1.035 161 V CB -1.606 30.143 31.823 -0.124 0.000 0.658 161 V HN 0.635 nan 8.190 nan 0.000 0.452 162 G N -0.850 107.911 108.800 -0.065 0.000 2.421 162 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 162 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 162 G C 1.754 176.534 174.900 -0.200 0.000 1.171 162 G CA 1.384 46.448 45.100 -0.060 0.000 0.775 162 G HN 0.529 nan 8.290 nan 0.000 0.543 163 C N -0.060 119.076 119.300 -0.272 0.000 2.432 163 C HA -0.019 4.442 4.460 0.001 0.000 0.277 163 C C 2.711 177.509 174.990 -0.320 0.000 1.249 163 C CA 0.681 59.421 59.018 -0.464 0.000 1.725 163 C CB -1.136 26.085 27.740 -0.865 0.000 2.028 163 C HN 0.462 nan 8.230 nan 0.000 0.477 164 L N 1.612 122.667 121.223 -0.280 0.000 1.997 164 L HA -0.207 4.134 4.340 0.001 0.000 0.216 164 L C 2.653 179.324 176.870 -0.331 0.000 1.074 164 L CA 2.029 56.721 54.840 -0.247 0.000 0.763 164 L CB -0.684 41.234 42.059 -0.235 0.000 0.890 164 L HN 0.224 nan 8.230 nan 0.000 0.434 165 R N 0.039 120.246 120.500 -0.487 0.000 2.105 165 R HA -0.198 4.143 4.340 0.001 0.000 0.239 165 R C 2.287 178.287 176.300 -0.499 0.000 1.135 165 R CA 1.661 57.258 56.100 -0.839 0.000 0.967 165 R CB -0.833 28.851 30.300 -1.028 0.000 0.861 165 R HN 0.538 nan 8.270 nan 0.000 0.442 166 K N 0.942 121.178 120.400 -0.274 0.000 2.002 166 K HA -0.068 4.253 4.320 0.001 0.000 0.209 166 K C 2.163 178.729 176.600 -0.056 0.000 1.048 166 K CA 1.152 57.369 56.287 -0.116 0.000 0.930 166 K CB -0.157 32.301 32.500 -0.069 0.000 0.714 166 K HN 0.072 nan 8.250 nan 0.000 0.438 167 L N 0.779 121.969 121.223 -0.055 0.000 2.261 167 L HA -0.201 4.140 4.340 0.001 0.000 0.216 167 L C 2.025 178.879 176.870 -0.026 0.000 1.114 167 L CA 1.151 55.983 54.840 -0.013 0.000 0.777 167 L CB -0.339 41.717 42.059 -0.005 0.000 0.910 167 L HN 0.336 nan 8.230 nan 0.000 0.440 168 Q N 0.373 120.120 119.800 -0.087 0.000 2.444 168 Q HA 0.001 4.342 4.340 0.001 0.000 0.206 168 Q C -0.151 175.936 176.000 0.146 0.000 0.948 168 Q CA -0.047 55.739 55.803 -0.029 0.000 0.946 168 Q CB 0.241 28.862 28.738 -0.195 0.000 1.027 168 Q HN 0.323 nan 8.270 nan 0.000 0.513 169 K N -0.614 119.855 120.400 0.114 0.000 3.181 169 K HA -0.172 4.148 4.320 0.001 0.000 0.269 169 K C -1.090 175.696 176.600 0.309 0.000 1.097 169 K CA 0.196 56.581 56.287 0.164 0.000 0.783 169 K CB -1.523 31.049 32.500 0.120 0.000 1.267 169 K HN 0.172 nan 8.250 nan 0.000 0.484 170 W N 0.697 121.968 121.300 -0.049 0.000 2.415 170 W HA 0.415 5.075 4.660 0.001 0.000 0.355 170 W C 1.092 177.560 176.519 -0.085 0.000 1.161 170 W CA -1.629 55.680 57.345 -0.059 0.000 1.315 170 W CB 0.399 29.821 29.460 -0.063 0.000 1.261 170 W HN 0.349 nan 8.180 nan 0.000 0.636 171 C N 1.995 121.365 119.300 0.116 0.000 2.452 171 C HA 0.358 4.819 4.460 0.001 0.000 0.379 171 C C 1.726 176.681 174.990 -0.058 0.000 1.275 171 C CA -0.841 58.185 59.018 0.013 0.000 2.056 171 C CB -0.759 26.974 27.740 -0.012 0.000 2.506 171 C HN 0.785 nan 8.230 nan 0.000 0.560 172 L N 2.660 123.779 121.223 -0.173 0.000 2.151 172 L HA -0.202 4.138 4.340 0.001 0.000 0.215 172 L C 2.770 179.374 176.870 -0.442 0.000 1.084 172 L CA 2.268 56.791 54.840 -0.529 0.000 0.764 172 L CB -0.946 40.857 42.059 -0.428 0.000 0.891 172 L HN 0.943 nan 8.230 nan 0.000 0.435 173 T N -1.884 112.621 114.554 -0.082 0.000 2.614 173 T HA -0.217 4.134 4.350 0.001 0.000 0.263 173 T C 2.081 176.824 174.700 0.071 0.000 1.055 173 T CA 1.771 63.910 62.100 0.064 0.000 1.162 173 T CB -0.370 68.531 68.868 0.056 0.000 0.863 173 T HN 0.194 nan 8.240 nan 0.000 0.414 174 S N 0.299 116.020 115.700 0.036 0.000 2.423 174 S HA 0.049 4.520 4.470 0.001 0.000 0.231 174 S C 1.980 176.690 174.600 0.183 0.000 1.014 174 S CA 0.429 58.666 58.200 0.061 0.000 0.965 174 S CB -0.567 62.604 63.200 -0.049 0.000 0.785 174 S HN 0.362 nan 8.310 nan 0.000 0.495 175 I N 0.228 120.880 120.570 0.136 0.000 2.110 175 I HA -0.147 4.024 4.170 0.001 0.000 0.236 175 I C 1.706 177.923 176.117 0.166 0.000 1.068 175 I CA 1.246 62.626 61.300 0.133 0.000 1.333 175 I CB -0.495 37.400 38.000 -0.174 0.000 1.054 175 I HN 0.262 nan 8.210 nan 0.000 0.402 176 F N 1.220 121.273 119.950 0.171 0.000 2.307 176 F HA -0.240 4.288 4.527 0.002 0.000 0.301 176 F C 2.148 178.089 175.800 0.235 0.000 1.076 176 F CA 1.426 59.529 58.000 0.172 0.000 1.383 176 F CB -1.126 37.924 39.000 0.085 0.000 1.055 176 F HN 0.212 nan 8.300 nan 0.000 0.526 177 D N 0.172 120.779 120.400 0.345 0.000 2.097 177 D HA -0.206 4.435 4.640 0.001 0.000 0.197 177 D C 2.207 178.642 176.300 0.225 0.000 0.984 177 D CA 1.461 55.605 54.000 0.240 0.000 0.826 177 D CB -0.203 40.690 40.800 0.154 0.000 0.973 177 D HN 0.379 nan 8.370 nan 0.000 0.460 178 E N -1.430 118.930 120.200 0.265 0.000 2.118 178 E HA -0.263 4.088 4.350 0.001 0.000 0.195 178 E C 2.017 178.815 176.600 0.329 0.000 0.992 178 E CA 0.810 57.368 56.400 0.263 0.000 0.804 178 E CB -0.352 29.567 29.700 0.365 0.000 0.741 178 E HN 0.502 nan 8.360 nan 0.000 0.458 179 Y N 1.305 121.772 120.300 0.279 0.000 2.097 179 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 179 Y C 2.165 178.227 175.900 0.271 0.000 1.152 179 Y CA 2.364 60.638 58.100 0.291 0.000 1.136 179 Y CB -0.166 38.468 38.460 0.290 0.000 0.975 179 Y HN 0.074 nan 8.280 nan 0.000 0.498 180 Q N -0.359 119.613 119.800 0.288 0.000 2.311 180 Q HA -0.131 4.210 4.340 0.001 0.000 0.203 180 Q C 2.299 178.317 176.000 0.031 0.000 0.954 180 Q CA 0.928 56.824 55.803 0.155 0.000 0.885 180 Q CB -0.144 28.734 28.738 0.233 0.000 0.963 180 Q HN 0.454 nan 8.270 nan 0.000 0.471 181 R N -0.229 120.257 120.500 -0.022 0.000 2.159 181 R HA -0.160 4.181 4.340 0.001 0.000 0.237 181 R C 0.972 177.071 176.300 -0.335 0.000 1.131 181 R CA 1.319 57.292 56.100 -0.213 0.000 0.982 181 R CB 0.066 30.151 30.300 -0.359 0.000 0.868 181 R HN 0.179 nan 8.270 nan 0.000 0.453 182 F N -0.526 119.387 119.950 -0.061 0.000 2.343 182 F HA 0.303 4.831 4.527 0.001 0.000 0.286 182 F C 2.385 178.128 175.800 -0.096 0.000 1.057 182 F CA 0.539 58.489 58.000 -0.082 0.000 1.365 182 F CB -0.700 38.232 39.000 -0.113 0.000 1.114 182 F HN 0.022 nan 8.300 nan 0.000 0.545 183 A N 0.707 123.553 122.820 0.044 0.000 2.159 183 A HA -0.030 4.291 4.320 0.001 0.000 0.222 183 A C 2.059 179.673 177.584 0.049 0.000 1.163 183 A CA 1.537 53.579 52.037 0.009 0.000 0.664 183 A CB -1.341 17.643 19.000 -0.027 0.000 0.803 183 A HN 0.538 nan 8.150 nan 0.000 0.470 184 A N -1.520 121.323 122.820 0.037 0.000 5.273 184 A HA -0.213 4.108 4.320 0.001 0.000 0.350 184 A C 2.356 179.965 177.584 0.042 0.000 1.652 184 A CA 3.541 55.596 52.037 0.030 0.000 0.709 184 A CB -1.959 17.057 19.000 0.028 0.000 1.486 184 A HN 2.097 nan 8.150 nan 0.000 0.411 185 A N -0.503 122.341 122.820 0.041 0.000 1.885 185 A HA -0.059 4.262 4.320 0.001 0.000 0.215 185 A C 1.253 178.877 177.584 0.066 0.000 1.255 185 A CA 2.294 54.359 52.037 0.045 0.000 0.692 185 A CB -0.611 18.414 19.000 0.040 0.000 0.842 185 A HN 0.774 nan 8.150 nan 0.000 0.465 186 K N 0.311 120.769 120.400 0.096 0.000 2.258 186 K HA 0.537 4.857 4.320 0.001 0.000 0.284 186 K C -0.886 175.824 176.600 0.184 0.000 1.051 186 K CA 0.441 56.808 56.287 0.134 0.000 0.923 186 K CB 1.198 33.805 32.500 0.178 0.000 1.046 186 K HN 0.488 nan 8.250 nan 0.000 0.474 187 A N 4.521 127.424 122.820 0.138 0.000 2.385 187 A HA 0.374 4.695 4.320 0.001 0.000 0.290 187 A C -0.592 177.079 177.584 0.145 0.000 1.094 187 A CA -0.872 51.275 52.037 0.182 0.000 0.729 187 A CB 0.774 19.877 19.000 0.171 0.000 1.194 187 A HN 0.726 nan 8.150 nan 0.000 0.442 188 R N 1.615 122.198 120.500 0.138 0.000 2.459 188 R HA 0.410 4.750 4.340 0.001 0.000 0.281 188 R C 0.675 176.958 176.300 -0.028 0.000 1.050 188 R CA -0.536 55.564 56.100 -0.001 0.000 1.055 188 R CB 1.285 31.492 30.300 -0.155 0.000 1.045 188 R HN 0.482 nan 8.270 nan 0.000 0.495 189 V N 0.873 120.737 119.914 -0.085 0.000 2.500 189 V HA -0.143 3.978 4.120 0.001 0.000 0.243 189 V C 1.834 177.827 176.094 -0.168 0.000 1.039 189 V CA 1.400 63.610 62.300 -0.150 0.000 1.053 189 V CB -0.140 31.621 31.823 -0.103 0.000 0.695 189 V HN 0.769 nan 8.190 nan 0.000 0.463 190 S N 0.906 116.543 115.700 -0.103 0.000 2.374 190 S HA -0.246 4.225 4.470 0.001 0.000 0.227 190 S C 1.672 176.242 174.600 -0.050 0.000 1.037 190 S CA 1.898 60.060 58.200 -0.063 0.000 1.024 190 S CB -0.455 62.713 63.200 -0.053 0.000 0.861 190 S HN 0.611 nan 8.310 nan 0.000 0.456 191 D N 1.333 121.670 120.400 -0.105 0.000 2.178 191 D HA -0.072 4.569 4.640 0.001 0.000 0.202 191 D C 2.136 178.373 176.300 -0.105 0.000 0.974 191 D CA 0.883 54.833 54.000 -0.083 0.000 0.841 191 D CB -0.299 40.467 40.800 -0.057 0.000 0.953 191 D HN 0.524 nan 8.370 nan 0.000 0.478 192 Q N -0.128 119.466 119.800 -0.344 0.000 2.096 192 Q HA -0.065 4.276 4.340 0.001 0.000 0.197 192 Q C 2.189 178.098 176.000 -0.152 0.000 0.964 192 Q CA 0.749 56.294 55.803 -0.431 0.000 0.838 192 Q CB 0.034 28.173 28.738 -0.997 0.000 0.906 192 Q HN 0.025 nan 8.270 nan 0.000 0.444 193 R N 0.981 121.394 120.500 -0.145 0.000 2.081 193 R HA -0.119 4.222 4.340 0.001 0.000 0.235 193 R C 0.820 177.180 176.300 0.100 0.000 1.131 193 R CA 0.713 56.806 56.100 -0.011 0.000 0.960 193 R CB -0.869 29.420 30.300 -0.018 0.000 0.856 193 R HN 0.124 nan 8.270 nan 0.000 0.436 197 I N -0.436 120.150 120.570 0.027 0.000 3.654 197 I HA 0.455 4.626 4.170 0.001 0.000 0.337 197 I C -0.468 175.601 176.117 -0.081 0.000 1.568 197 I CA -0.659 60.626 61.300 -0.025 0.000 1.115 197 I CB 0.080 38.063 38.000 -0.028 0.000 1.300 197 I HN -0.096 nan 8.210 nan 0.000 0.471 198 F N 3.149 122.957 119.950 -0.236 0.000 2.439 198 F HA 0.381 4.908 4.527 0.001 0.000 0.356 198 F C 0.555 176.253 175.800 -0.171 0.000 1.161 198 F CA -0.401 57.425 58.000 -0.290 0.000 1.151 198 F CB 0.105 38.907 39.000 -0.329 0.000 1.222 198 F HN 0.206 nan 8.300 nan 0.000 0.558 199 D N 4.230 124.292 120.400 -0.564 0.000 2.341 199 D HA 0.310 4.951 4.640 0.001 0.000 0.245 199 D C -0.832 175.136 176.300 -0.553 0.000 1.106 199 D CA 0.020 53.770 54.000 -0.418 0.000 0.905 199 D CB 1.517 42.139 40.800 -0.296 0.000 1.202 199 D HN 0.232 nan 8.370 nan 0.000 0.426 200 V N 2.391 122.134 119.914 -0.286 0.000 2.667 200 V HA 0.334 4.455 4.120 0.001 0.000 0.308 200 V C 1.040 177.046 176.094 -0.146 0.000 1.048 200 V CA -0.580 61.597 62.300 -0.204 0.000 0.928 200 V CB 1.629 33.406 31.823 -0.077 0.000 1.004 200 V HN 0.646 nan 8.190 nan 0.000 0.444 201 S N 1.517 117.147 115.700 -0.117 0.000 2.349 201 S HA 0.255 4.726 4.470 0.001 0.000 0.167 201 S C 0.514 175.082 174.600 -0.054 0.000 1.027 201 S CA 0.522 58.671 58.200 -0.085 0.000 1.284 201 S CB -0.074 63.081 63.200 -0.074 0.000 0.774 201 S HN 0.941 nan 8.310 nan 0.000 0.448 202 S N 0.000 115.677 115.700 -0.038 0.000 2.498 202 S HA 0.000 4.471 4.470 0.001 0.000 0.327 202 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 202 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517