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 2jhy_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE HYHFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.606 177.584 0.037 0.000 1.274 65 A CA 0.000 52.063 52.037 0.044 0.000 0.836 65 A CB 0.000 19.023 19.000 0.039 0.000 0.831 66 M N 0.629 120.248 119.600 0.032 0.000 2.319 66 M HA 0.146 4.631 4.480 0.008 0.000 0.265 66 M C -0.559 175.764 176.300 0.038 0.000 1.068 66 M CA 2.013 57.333 55.300 0.032 0.000 1.118 66 M CB 0.006 32.620 32.600 0.024 0.000 1.395 66 M HN 0.475 nan 8.290 nan 0.000 0.435 67 V N 3.967 123.905 119.914 0.041 0.000 2.289 67 V HA 0.376 4.500 4.120 0.008 0.000 0.272 67 V C -1.965 174.164 176.094 0.060 0.000 1.026 67 V CA -1.607 60.723 62.300 0.050 0.000 0.807 67 V CB 0.300 32.147 31.823 0.041 0.000 1.044 67 V HN 0.325 nan 8.190 nan 0.000 0.443 68 P HA 0.057 nan 4.420 nan 0.000 0.281 68 P C 0.642 178.003 177.300 0.102 0.000 1.274 68 P CA 0.014 63.167 63.100 0.089 0.000 0.794 68 P CB 1.140 32.904 31.700 0.106 0.000 1.201 69 N N -1.442 117.331 118.700 0.121 0.000 2.171 69 N HA -0.052 4.692 4.740 0.008 0.000 0.184 69 N C -0.005 175.568 175.510 0.105 0.000 1.021 69 N CA 0.871 53.991 53.050 0.116 0.000 0.854 69 N CB -0.150 38.412 38.487 0.125 0.000 0.994 69 N HN 0.097 nan 8.380 nan 0.000 0.426 70 V N 0.756 120.729 119.914 0.098 0.000 2.540 70 V HA 0.440 4.565 4.120 0.008 0.000 0.302 70 V C -0.757 175.411 176.094 0.123 0.000 1.035 70 V CA -0.888 61.445 62.300 0.055 0.000 0.873 70 V CB 2.015 33.657 31.823 -0.302 0.000 0.992 70 V HN -0.202 nan 8.190 nan 0.000 0.428 71 V N 5.324 125.317 119.914 0.133 0.000 2.376 71 V HA 0.364 4.489 4.120 0.008 0.000 0.287 71 V C -0.117 176.020 176.094 0.072 0.000 1.015 71 V CA -0.647 61.715 62.300 0.103 0.000 0.834 71 V CB 1.870 33.745 31.823 0.087 0.000 1.001 71 V HN 0.626 nan 8.190 nan 0.000 0.428 72 V N 4.966 124.882 119.914 0.004 0.000 2.488 72 V HA 0.224 4.348 4.120 0.008 0.000 0.277 72 V C 1.364 177.350 176.094 -0.179 0.000 1.046 72 V CA 0.716 62.919 62.300 -0.162 0.000 0.986 72 V CB 1.156 32.819 31.823 -0.267 0.000 0.989 72 V HN 1.066 nan 8.190 nan 0.000 0.475 73 T N 0.781 115.212 114.554 -0.206 0.000 2.978 73 T HA 0.417 4.772 4.350 0.008 0.000 0.248 73 T C 0.669 175.249 174.700 -0.200 0.000 1.018 73 T CA 0.478 62.500 62.100 -0.131 0.000 1.026 73 T CB 0.688 69.584 68.868 0.047 0.000 1.032 73 T HN 0.951 nan 8.240 nan 0.000 0.485 74 G N 0.650 109.260 108.800 -0.316 0.000 2.698 74 G HA2 0.607 4.572 3.960 0.008 0.000 0.293 74 G HA3 0.607 4.572 3.960 0.008 0.000 0.293 74 G C -2.304 172.358 174.900 -0.396 0.000 1.437 74 G CA -0.905 44.000 45.100 -0.324 0.000 0.852 74 G HN 0.463 nan 8.290 nan 0.000 0.499 75 L N 0.541 121.525 121.223 -0.398 0.000 2.365 75 L HA 0.891 5.236 4.340 0.008 0.000 0.273 75 L C -0.661 176.022 176.870 -0.312 0.000 1.000 75 L CA -0.410 54.224 54.840 -0.344 0.000 0.819 75 L CB 2.363 44.213 42.059 -0.348 0.000 1.284 75 L HN 0.546 nan 8.230 nan 0.000 0.418 76 T N 5.392 119.765 114.554 -0.302 0.000 2.881 76 T HA 0.456 4.810 4.350 0.008 0.000 0.290 76 T C -0.574 173.947 174.700 -0.299 0.000 1.000 76 T CA -0.434 61.477 62.100 -0.316 0.000 0.978 76 T CB 1.493 70.188 68.868 -0.287 0.000 0.997 76 T HN 0.402 nan 8.240 nan 0.000 0.443 77 L N 3.239 124.231 121.223 -0.384 0.000 2.261 77 L HA 0.436 4.781 4.340 0.008 0.000 0.289 77 L C -0.197 176.568 176.870 -0.175 0.000 1.059 77 L CA -0.885 53.814 54.840 -0.236 0.000 0.816 77 L CB 0.898 42.758 42.059 -0.331 0.000 1.191 77 L HN 0.370 nan 8.230 nan 0.000 0.431 78 V N 3.309 123.181 119.914 -0.070 0.000 2.353 78 V HA 0.151 4.276 4.120 0.008 0.000 0.264 78 V C 0.023 176.129 176.094 0.020 0.000 1.049 78 V CA -0.270 61.990 62.300 -0.068 0.000 0.896 78 V CB 1.153 32.922 31.823 -0.090 0.000 1.025 78 V HN 0.876 nan 8.190 nan 0.000 0.475 79 C N 4.313 123.609 119.300 -0.006 0.000 2.522 79 C HA 0.375 4.840 4.460 0.008 0.000 0.344 79 C C 1.820 176.801 174.990 -0.014 0.000 1.104 79 C CA -0.226 58.827 59.018 0.059 0.000 1.317 79 C CB 0.884 28.710 27.740 0.144 0.000 1.896 79 C HN 0.937 nan 8.230 nan 0.000 0.443 80 S N 2.507 118.208 115.700 0.002 0.000 2.400 80 S HA -0.193 4.282 4.470 0.008 0.000 0.234 80 S C 1.825 176.384 174.600 -0.068 0.000 1.049 80 S CA 2.342 60.525 58.200 -0.028 0.000 1.039 80 S CB -0.046 63.155 63.200 0.002 0.000 0.856 80 S HN 1.105 nan 8.310 nan 0.000 0.465 81 S N 0.315 115.991 115.700 -0.040 0.000 2.540 81 S HA 0.583 5.057 4.470 0.008 0.000 0.218 81 S C 0.448 174.706 174.600 -0.569 0.000 0.977 81 S CA -0.055 58.079 58.200 -0.109 0.000 0.918 81 S CB 0.081 63.362 63.200 0.135 0.000 0.806 81 S HN 0.457 nan 8.310 nan 0.000 0.496 82 A N 3.547 125.949 122.820 -0.697 0.000 2.440 82 A HA 0.515 4.840 4.320 0.008 0.000 0.251 82 A C -0.398 176.699 177.584 -0.811 0.000 1.089 82 A CA -1.265 50.006 52.037 -1.277 0.000 0.779 82 A CB 0.148 18.762 19.000 -0.642 0.000 1.022 82 A HN 0.356 nan 8.150 nan 0.000 0.492 83 P HA 0.036 nan 4.420 nan 0.000 0.221 83 P C 0.718 177.867 177.300 -0.253 0.000 1.150 83 P CA 1.600 64.450 63.100 -0.416 0.000 0.800 83 P CB 0.250 31.764 31.700 -0.309 0.000 0.787 84 G N 0.116 108.777 108.800 -0.231 0.000 2.798 84 G HA2 0.557 4.521 3.960 0.008 0.000 0.286 84 G HA3 0.557 4.521 3.960 0.008 0.000 0.286 84 G C -3.047 171.760 174.900 -0.155 0.000 1.389 84 G CA -1.199 43.814 45.100 -0.145 0.000 0.894 84 G HN -0.149 nan 8.290 nan 0.000 0.488 85 P HA 0.332 nan 4.420 nan 0.000 0.271 85 P C -0.777 176.410 177.300 -0.189 0.000 1.216 85 P CA -0.130 62.881 63.100 -0.148 0.000 0.776 85 P CB 1.252 32.889 31.700 -0.105 0.000 0.881 86 L N 2.853 123.870 121.223 -0.343 0.000 2.356 86 L HA 0.400 4.745 4.340 0.008 0.000 0.264 86 L C 0.381 176.798 176.870 -0.755 0.000 1.029 86 L CA -0.041 54.355 54.840 -0.741 0.000 0.897 86 L CB 0.634 42.096 42.059 -0.994 0.000 1.256 86 L HN 0.323 nan 8.230 nan 0.000 0.444 87 E N 3.503 123.548 120.200 -0.258 0.000 2.275 87 E HA 0.591 4.946 4.350 0.008 0.000 0.270 87 E C -1.283 175.359 176.600 0.069 0.000 0.882 87 E CA -0.693 55.645 56.400 -0.103 0.000 0.758 87 E CB 3.041 32.676 29.700 -0.108 0.000 1.195 87 E HN 0.367 nan 8.360 nan 0.000 0.419 88 L N 2.118 123.274 121.223 -0.110 0.000 2.322 88 L HA 0.401 4.746 4.340 0.008 0.000 0.281 88 L C -0.372 176.326 176.870 -0.286 0.000 1.014 88 L CA -0.988 53.622 54.840 -0.384 0.000 0.815 88 L CB 1.292 42.824 42.059 -0.879 0.000 1.247 88 L HN 0.456 nan 8.230 nan 0.000 0.421 89 D N 3.505 123.834 120.400 -0.119 0.000 2.365 89 D HA 0.207 4.852 4.640 0.008 0.000 0.237 89 D C 0.494 176.841 176.300 0.079 0.000 1.190 89 D CA -0.051 53.939 54.000 -0.017 0.000 0.867 89 D CB 1.161 41.991 40.800 0.050 0.000 1.050 89 D HN 0.434 nan 8.370 nan 0.000 0.491 90 L N 3.020 124.195 121.223 -0.079 0.000 2.591 90 L HA 0.041 4.385 4.340 0.008 0.000 0.228 90 L C 2.014 178.860 176.870 -0.040 0.000 1.133 90 L CA 0.405 55.186 54.840 -0.098 0.000 0.880 90 L CB -0.146 41.637 42.059 -0.460 0.000 1.033 90 L HN 0.457 nan 8.230 nan 0.000 0.450 91 T N -3.785 110.765 114.554 -0.006 0.000 3.100 91 T HA 0.148 4.503 4.350 0.008 0.000 0.253 91 T C 1.040 175.749 174.700 0.015 0.000 1.118 91 T CA 0.310 62.414 62.100 0.006 0.000 1.058 91 T CB 0.164 69.038 68.868 0.011 0.000 0.953 91 T HN 0.238 nan 8.240 nan 0.000 0.515 92 G N 0.780 109.600 108.800 0.033 0.000 2.695 92 G HA2 0.425 4.389 3.960 0.008 0.000 0.213 92 G HA3 0.425 4.389 3.960 0.008 0.000 0.213 92 G C -1.115 173.746 174.900 -0.064 0.000 1.406 92 G CA -0.624 44.481 45.100 0.007 0.000 1.049 92 G HN 0.330 nan 8.290 nan 0.000 0.573 93 D N -0.273 120.054 120.400 -0.121 0.000 2.338 93 D HA 0.166 4.811 4.640 0.008 0.000 0.255 93 D C 1.452 177.457 176.300 -0.491 0.000 1.237 93 D CA -0.150 53.728 54.000 -0.203 0.000 0.883 93 D CB 0.574 41.284 40.800 -0.150 0.000 1.087 93 D HN 0.135 nan 8.370 nan 0.000 0.485 94 L N 2.781 123.750 121.223 -0.423 0.000 2.395 94 L HA 0.014 4.358 4.340 0.008 0.000 0.218 94 L C 1.872 178.446 176.870 -0.493 0.000 1.130 94 L CA 0.318 54.786 54.840 -0.619 0.000 0.826 94 L CB -0.160 41.845 42.059 -0.089 0.000 0.941 94 L HN 0.368 nan 8.230 nan 0.000 0.451 95 E N 0.306 120.335 120.200 -0.285 0.000 2.110 95 E HA -0.136 4.219 4.350 0.008 0.000 0.193 95 E C 2.394 178.891 176.600 -0.171 0.000 0.988 95 E CA 1.036 57.343 56.400 -0.156 0.000 0.804 95 E CB -0.204 29.441 29.700 -0.092 0.000 0.745 95 E HN 0.257 nan 8.360 nan 0.000 0.458 96 S N 0.571 116.105 115.700 -0.277 0.000 2.374 96 S HA -0.175 4.299 4.470 0.008 0.000 0.227 96 S C 1.623 176.229 174.600 0.009 0.000 1.037 96 S CA 1.246 59.355 58.200 -0.152 0.000 1.024 96 S CB -0.419 62.687 63.200 -0.158 0.000 0.861 96 S HN 0.236 nan 8.310 nan 0.000 0.456 97 F N 1.642 121.626 119.950 0.055 0.000 2.171 97 F HA -0.003 4.529 4.527 0.010 0.000 0.300 97 F C 2.087 177.929 175.800 0.070 0.000 1.090 97 F CA 0.369 58.406 58.000 0.063 0.000 1.293 97 F CB -1.025 38.058 39.000 0.138 0.000 1.013 97 F HN 0.136 nan 8.300 nan 0.000 0.486 98 K N 0.227 120.762 120.400 0.226 0.000 2.286 98 K HA -0.165 4.160 4.320 0.008 0.000 0.203 98 K C 1.538 178.193 176.600 0.092 0.000 1.045 98 K CA 1.111 57.481 56.287 0.139 0.000 0.935 98 K CB -0.073 32.474 32.500 0.078 0.000 0.737 98 K HN 0.151 nan 8.250 nan 0.000 0.460 99 K N 0.442 120.893 120.400 0.086 0.000 2.358 99 K HA 0.102 4.426 4.320 0.008 0.000 0.197 99 K C 0.353 176.993 176.600 0.065 0.000 1.025 99 K CA 0.359 56.682 56.287 0.059 0.000 1.104 99 K CB 0.684 33.209 32.500 0.041 0.000 0.855 99 K HN 0.258 nan 8.250 nan 0.000 0.531 100 Q N -0.121 119.730 119.800 0.086 0.000 2.418 100 Q HA 0.471 4.816 4.340 0.008 0.000 0.276 100 Q C -0.754 175.255 176.000 0.016 0.000 1.081 100 Q CA -0.702 55.134 55.803 0.054 0.000 0.864 100 Q CB 2.216 30.988 28.738 0.056 0.000 1.384 100 Q HN -0.087 nan 8.270 nan 0.000 0.467 101 S N -0.288 115.401 115.700 -0.018 0.000 2.550 101 S HA 0.633 5.107 4.470 0.008 0.000 0.270 101 S C -1.883 172.735 174.600 0.030 0.000 1.145 101 S CA -0.628 57.565 58.200 -0.011 0.000 0.852 101 S CB 0.636 63.878 63.200 0.070 0.000 1.119 101 S HN 0.370 nan 8.310 nan 0.000 0.465 102 F N 2.310 122.380 119.950 0.199 0.000 2.408 102 F HA 0.512 5.045 4.527 0.011 0.000 0.344 102 F C 0.379 176.266 175.800 0.145 0.000 1.112 102 F CA -1.003 57.095 58.000 0.164 0.000 1.096 102 F CB 1.365 40.476 39.000 0.184 0.000 1.129 102 F HN 0.234 nan 8.300 nan 0.000 0.486 103 V N 5.343 125.470 119.914 0.355 0.000 2.465 103 V HA 0.364 4.489 4.120 0.008 0.000 0.279 103 V C 0.017 176.245 176.094 0.223 0.000 1.045 103 V CA -0.624 61.818 62.300 0.237 0.000 0.938 103 V CB 1.321 33.273 31.823 0.215 0.000 0.986 103 V HN 0.498 nan 8.190 nan 0.000 0.467 104 L N 4.638 125.874 121.223 0.023 0.000 2.346 104 L HA 0.542 4.887 4.340 0.008 0.000 0.276 104 L C 0.142 176.690 176.870 -0.537 0.000 1.006 104 L CA -0.701 53.998 54.840 -0.234 0.000 0.817 104 L CB 1.868 43.818 42.059 -0.182 0.000 1.272 104 L HN 0.561 nan 8.230 nan 0.000 0.421 105 K N 3.199 122.837 120.400 -1.270 0.000 2.401 105 K HA 0.078 4.402 4.320 0.008 0.000 0.278 105 K C 0.098 176.410 176.600 -0.479 0.000 1.018 105 K CA -0.363 55.329 56.287 -0.991 0.000 0.981 105 K CB 0.711 32.284 32.500 -1.544 0.000 0.933 105 K HN 0.674 nan 8.250 nan 0.000 0.477 106 E N 2.863 122.894 120.200 -0.281 0.000 2.442 106 E HA 0.037 4.392 4.350 0.008 0.000 0.262 106 E C 0.631 177.172 176.600 -0.097 0.000 1.004 106 E CA 0.287 56.604 56.400 -0.138 0.000 0.928 106 E CB 0.321 29.971 29.700 -0.084 0.000 0.937 106 E HN 0.847 nan 8.360 nan 0.000 0.446 107 G N 1.736 110.515 108.800 -0.036 0.000 2.212 107 G HA2 -0.357 3.608 3.960 0.008 0.000 0.266 107 G HA3 -0.357 3.608 3.960 0.008 0.000 0.266 107 G C 0.423 175.344 174.900 0.036 0.000 0.978 107 G CA 0.288 45.389 45.100 0.002 0.000 0.632 107 G HN 1.212 nan 8.290 nan 0.000 0.537 108 V N -1.452 118.487 119.914 0.042 0.000 2.924 108 V HA 0.628 4.753 4.120 0.008 0.000 0.305 108 V C 0.458 176.671 176.094 0.198 0.000 1.073 108 V CA -0.642 61.731 62.300 0.123 0.000 1.098 108 V CB 1.238 33.162 31.823 0.169 0.000 1.000 108 V HN 0.362 nan 8.190 nan 0.000 0.484 109 E N 3.152 123.453 120.200 0.169 0.000 2.331 109 E HA 0.546 4.900 4.350 0.008 0.000 0.272 109 E C -1.035 175.710 176.600 0.241 0.000 1.036 109 E CA -0.174 56.305 56.400 0.131 0.000 0.864 109 E CB 1.312 31.045 29.700 0.054 0.000 1.035 109 E HN 0.874 nan 8.360 nan 0.000 0.408 110 Y N -0.724 119.601 120.300 0.041 0.000 2.670 110 Y HA 0.637 5.190 4.550 0.004 0.000 0.334 110 Y C -1.173 174.727 175.900 -0.000 0.000 1.185 110 Y CA -1.418 56.697 58.100 0.026 0.000 1.053 110 Y CB 1.167 39.658 38.460 0.052 0.000 1.298 110 Y HN 0.293 nan 8.280 nan 0.000 0.459 111 R N 1.232 121.758 120.500 0.043 0.000 2.795 111 R HA 0.717 5.061 4.340 0.008 0.000 0.275 111 R C -1.641 174.687 176.300 0.046 0.000 0.981 111 R CA -0.984 55.066 56.100 -0.083 0.000 0.917 111 R CB 2.768 32.984 30.300 -0.140 0.000 1.202 111 R HN 0.703 nan 8.270 nan 0.000 0.469 112 I N 1.632 122.173 120.570 -0.048 0.000 2.336 112 I HA 0.280 4.454 4.170 0.008 0.000 0.292 112 I C -0.107 175.855 176.117 -0.258 0.000 0.991 112 I CA -0.359 60.908 61.300 -0.056 0.000 1.227 112 I CB 1.362 39.404 38.000 0.070 0.000 1.366 112 I HN 0.300 nan 8.210 nan 0.000 0.466 113 K N 7.231 127.479 120.400 -0.255 0.000 2.265 113 K HA 0.527 4.852 4.320 0.008 0.000 0.267 113 K C -1.121 175.322 176.600 -0.262 0.000 0.994 113 K CA -0.604 55.497 56.287 -0.311 0.000 0.860 113 K CB 0.943 33.228 32.500 -0.358 0.000 1.099 113 K HN 0.449 nan 8.250 nan 0.000 0.448 114 I N 3.161 123.639 120.570 -0.153 0.000 2.354 114 I HA 0.208 4.382 4.170 0.008 0.000 0.292 114 I C -0.183 175.907 176.117 -0.044 0.000 0.989 114 I CA -0.530 60.685 61.300 -0.141 0.000 1.188 114 I CB 1.345 39.262 38.000 -0.140 0.000 1.342 114 I HN 0.538 nan 8.210 nan 0.000 0.457 115 S N 7.212 122.793 115.700 -0.198 0.000 2.489 115 S HA 0.823 5.298 4.470 0.008 0.000 0.291 115 S C -0.513 173.900 174.600 -0.312 0.000 1.151 115 S CA -0.472 57.547 58.200 -0.302 0.000 1.082 115 S CB 1.173 64.078 63.200 -0.493 0.000 1.019 115 S HN 0.479 nan 8.310 nan 0.000 0.492 116 F N -0.155 119.520 119.950 -0.458 0.000 2.713 116 F HA 0.742 5.273 4.527 0.007 0.000 0.311 116 F C -0.980 174.791 175.800 -0.048 0.000 1.141 116 F CA -1.354 56.463 58.000 -0.304 0.000 0.939 116 F CB 1.188 39.968 39.000 -0.365 0.000 1.325 116 F HN 0.342 nan 8.300 nan 0.000 0.453 117 R N 1.029 121.607 120.500 0.131 0.000 2.807 117 R HA 0.851 5.195 4.340 0.008 0.000 0.276 117 R C -1.831 174.628 176.300 0.265 0.000 0.979 117 R CA -1.334 54.848 56.100 0.136 0.000 0.928 117 R CB 2.746 33.112 30.300 0.111 0.000 1.191 117 R HN 0.615 nan 8.270 nan 0.000 0.471 118 V N 2.408 122.489 119.914 0.278 0.000 2.540 118 V HA 0.231 4.356 4.120 0.008 0.000 0.302 118 V C -0.021 176.177 176.094 0.173 0.000 1.035 118 V CA -0.673 61.783 62.300 0.259 0.000 0.873 118 V CB 1.767 33.797 31.823 0.345 0.000 0.992 118 V HN 0.770 nan 8.190 nan 0.000 0.428 119 N N 2.432 121.210 118.700 0.130 0.000 2.499 119 N HA 0.165 4.910 4.740 0.008 0.000 0.182 119 N C 1.425 176.986 175.510 0.085 0.000 1.034 119 N CA 0.710 53.816 53.050 0.094 0.000 0.882 119 N CB 0.577 39.111 38.487 0.079 0.000 1.125 119 N HN 0.571 nan 8.380 nan 0.000 0.436 120 R N -0.184 120.370 120.500 0.091 0.000 2.302 120 R HA 0.316 4.660 4.340 0.008 0.000 0.187 120 R C -0.092 176.255 176.300 0.078 0.000 0.904 120 R CA 0.184 56.329 56.100 0.076 0.000 1.105 120 R CB 0.985 31.326 30.300 0.067 0.000 1.239 120 R HN 0.072 nan 8.270 nan 0.000 0.620 121 E N 0.893 121.146 120.200 0.088 0.000 2.288 121 E HA 0.334 4.689 4.350 0.008 0.000 0.268 121 E C -0.929 175.728 176.600 0.095 0.000 0.885 121 E CA -0.711 55.738 56.400 0.081 0.000 0.767 121 E CB 2.824 32.568 29.700 0.073 0.000 1.220 121 E HN -0.015 nan 8.360 nan 0.000 0.427 122 I N 1.951 122.570 120.570 0.083 0.000 2.752 122 I HA -0.059 4.116 4.170 0.008 0.000 0.289 122 I C -0.282 175.883 176.117 0.080 0.000 1.197 122 I CA 0.298 61.648 61.300 0.083 0.000 1.432 122 I CB 0.212 38.245 38.000 0.054 0.000 1.359 122 I HN 0.118 nan 8.210 nan 0.000 0.571 123 V N 5.926 125.897 119.914 0.095 0.000 2.513 123 V HA 0.491 4.615 4.120 0.008 0.000 0.299 123 V C 0.005 176.139 176.094 0.067 0.000 1.035 123 V CA -0.498 61.853 62.300 0.085 0.000 0.889 123 V CB 1.623 33.491 31.823 0.075 0.000 0.988 123 V HN 0.871 nan 8.190 nan 0.000 0.440 124 S N 1.748 117.473 115.700 0.041 0.000 2.566 124 S HA 0.780 5.254 4.470 0.008 0.000 0.298 124 S C 0.633 175.231 174.600 -0.002 0.000 1.083 124 S CA -0.138 58.071 58.200 0.015 0.000 0.978 124 S CB 1.706 64.909 63.200 0.005 0.000 1.073 124 S HN 2.209 nan 8.310 nan 0.000 0.491 125 G N 1.610 110.399 108.800 -0.018 0.000 2.249 125 G HA2 -0.230 3.734 3.960 0.008 0.000 0.273 125 G HA3 -0.230 3.734 3.960 0.008 0.000 0.273 125 G C 0.123 174.972 174.900 -0.084 0.000 1.036 125 G CA 0.225 45.301 45.100 -0.040 0.000 0.824 125 G HN 0.740 nan 8.290 nan 0.000 0.504 126 M N -0.624 118.911 119.600 -0.108 0.000 2.250 126 M HA 0.235 4.720 4.480 0.008 0.000 0.337 126 M C 0.610 176.705 176.300 -0.342 0.000 1.161 126 M CA 1.067 56.191 55.300 -0.294 0.000 1.088 126 M CB 0.725 33.091 32.600 -0.390 0.000 1.639 126 M HN 0.324 nan 8.290 nan 0.000 0.447 127 K N 2.469 122.592 120.400 -0.463 0.000 2.523 127 K HA 0.346 4.670 4.320 0.008 0.000 0.257 127 K C -2.255 174.185 176.600 -0.266 0.000 0.932 127 K CA -0.651 55.457 56.287 -0.298 0.000 0.812 127 K CB 2.239 34.636 32.500 -0.172 0.000 1.326 127 K HN 0.603 nan 8.250 nan 0.000 0.433 128 Y N 4.976 125.170 120.300 -0.177 0.000 2.328 128 Y HA 0.513 5.068 4.550 0.008 0.000 0.336 128 Y C -1.293 174.718 175.900 0.185 0.000 0.960 128 Y CA -0.825 57.331 58.100 0.094 0.000 1.134 128 Y CB 0.827 39.442 38.460 0.258 0.000 1.166 128 Y HN 0.451 nan 8.280 nan 0.000 0.464 129 I N 6.244 126.524 120.570 -0.483 0.000 2.433 129 I HA 0.393 4.568 4.170 0.008 0.000 0.292 129 I C -0.855 174.871 176.117 -0.651 0.000 1.001 129 I CA -0.748 60.282 61.300 -0.449 0.000 1.119 129 I CB 1.993 39.842 38.000 -0.253 0.000 1.289 129 I HN 0.569 nan 8.210 nan 0.000 0.438 130 Q N 5.565 125.040 119.800 -0.542 0.000 2.304 130 Q HA 0.395 4.740 4.340 0.008 0.000 0.270 130 Q C -1.567 174.201 176.000 -0.387 0.000 1.035 130 Q CA -0.691 54.896 55.803 -0.361 0.000 0.781 130 Q CB 1.616 30.297 28.738 -0.094 0.000 1.261 130 Q HN 0.603 nan 8.270 nan 0.000 0.444 131 H N 2.076 121.084 119.070 -0.103 0.000 2.466 131 H HA 0.393 4.954 4.556 0.008 0.000 0.338 131 H C -0.820 174.434 175.328 -0.123 0.000 1.091 131 H CA -0.411 55.563 56.048 -0.124 0.000 1.207 131 H CB 2.125 31.865 29.762 -0.038 0.000 1.466 131 H HN 0.525 nan 8.280 nan 0.000 0.493 132 T N 3.959 118.427 114.554 -0.143 0.000 2.797 132 T HA 0.385 4.739 4.350 0.008 0.000 0.279 132 T C -0.634 173.910 174.700 -0.260 0.000 0.991 132 T CA -0.559 61.479 62.100 -0.103 0.000 0.979 132 T CB 0.581 69.398 68.868 -0.085 0.000 0.943 132 T HN 0.309 nan 8.240 nan 0.000 0.444 133 Y N 1.238 121.563 120.300 0.043 0.000 2.468 133 Y HA 0.684 5.238 4.550 0.007 0.000 0.342 133 Y C 0.462 176.410 175.900 0.080 0.000 1.021 133 Y CA -1.230 56.896 58.100 0.043 0.000 1.079 133 Y CB 1.756 40.212 38.460 -0.006 0.000 1.226 133 Y HN 0.403 nan 8.280 nan 0.000 0.460 134 R N 2.302 122.902 120.500 0.167 0.000 2.575 134 R HA 0.324 4.669 4.340 0.008 0.000 0.293 134 R C -0.717 175.577 176.300 -0.010 0.000 0.983 134 R CA -0.696 55.401 56.100 -0.005 0.000 0.887 134 R CB 0.746 31.003 30.300 -0.071 0.000 1.184 134 R HN 0.672 nan 8.270 nan 0.000 0.445 135 K N 2.277 122.640 120.400 -0.062 0.000 3.016 135 K HA -0.221 4.104 4.320 0.008 0.000 0.262 135 K C 0.533 177.136 176.600 0.006 0.000 1.043 135 K CA 1.187 57.452 56.287 -0.037 0.000 0.761 135 K CB -1.967 30.507 32.500 -0.042 0.000 1.230 135 K HN 1.173 nan 8.250 nan 0.000 0.485 136 G N -1.477 107.347 108.800 0.040 0.000 2.162 136 G HA2 -0.326 3.638 3.960 0.008 0.000 0.260 136 G HA3 -0.326 3.638 3.960 0.008 0.000 0.260 136 G C 0.132 175.130 174.900 0.162 0.000 0.976 136 G CA 0.219 45.349 45.100 0.049 0.000 0.655 136 G HN 0.296 nan 8.290 nan 0.000 0.533 137 V N 0.902 120.927 119.914 0.184 0.000 2.435 137 V HA 0.435 4.559 4.120 0.008 0.000 0.290 137 V C 0.799 176.974 176.094 0.135 0.000 1.030 137 V CA -0.954 61.439 62.300 0.156 0.000 0.881 137 V CB 1.821 33.680 31.823 0.060 0.000 0.983 137 V HN 0.331 nan 8.190 nan 0.000 0.445 138 K N 4.364 124.777 120.400 0.021 0.000 2.383 138 K HA 0.262 4.587 4.320 0.008 0.000 0.286 138 K C 0.654 177.117 176.600 -0.228 0.000 1.051 138 K CA 0.018 56.058 56.287 -0.412 0.000 0.974 138 K CB 0.399 32.715 32.500 -0.307 0.000 0.968 138 K HN 0.799 nan 8.250 nan 0.000 0.475 139 I N -0.578 119.846 120.570 -0.244 0.000 4.456 139 I HA 0.371 4.545 4.170 0.008 0.000 0.329 139 I C -0.320 175.731 176.117 -0.109 0.000 1.313 139 I CA -0.415 60.821 61.300 -0.108 0.000 1.205 139 I CB 0.704 38.694 38.000 -0.017 0.000 1.179 139 I HN 0.337 nan 8.210 nan 0.000 0.419 140 D N 1.717 122.022 120.400 -0.159 0.000 2.736 140 D HA 0.438 5.083 4.640 0.008 0.000 0.223 140 D C -1.485 174.725 176.300 -0.150 0.000 1.231 140 D CA -0.443 53.480 54.000 -0.128 0.000 0.818 140 D CB 2.433 43.170 40.800 -0.105 0.000 1.587 140 D HN 0.184 nan 8.370 nan 0.000 0.463 141 K N 1.981 122.287 120.400 -0.158 0.000 2.565 141 K HA 0.599 4.924 4.320 0.008 0.000 0.249 141 K C -1.687 174.741 176.600 -0.287 0.000 0.958 141 K CA -0.453 55.676 56.287 -0.263 0.000 0.806 141 K CB 1.513 33.924 32.500 -0.150 0.000 1.194 141 K HN 0.400 nan 8.250 nan 0.000 0.434 142 T N 2.763 117.096 114.554 -0.368 0.000 2.861 142 T HA 0.316 4.670 4.350 0.008 0.000 0.287 142 T C -1.436 172.964 174.700 -0.499 0.000 1.003 142 T CA -0.751 61.096 62.100 -0.422 0.000 0.977 142 T CB 1.434 70.019 68.868 -0.472 0.000 0.996 142 T HN 0.463 nan 8.240 nan 0.000 0.448 143 D N 1.525 121.649 120.400 -0.459 0.000 2.192 143 D HA 0.459 5.103 4.640 0.008 0.000 0.246 143 D C -1.033 175.061 176.300 -0.344 0.000 1.042 143 D CA -0.143 53.661 54.000 -0.327 0.000 0.847 143 D CB 1.058 41.739 40.800 -0.199 0.000 1.186 143 D HN 0.428 nan 8.370 nan 0.000 0.461 144 Y N 1.219 121.536 120.300 0.029 0.000 2.331 144 Y HA 0.310 4.865 4.550 0.008 0.000 0.334 144 Y C 0.268 176.168 175.900 -0.001 0.000 0.960 144 Y CA -1.143 57.037 58.100 0.134 0.000 1.130 144 Y CB 1.249 39.962 38.460 0.422 0.000 1.164 144 Y HN 0.074 nan 8.280 nan 0.000 0.458 145 M N 3.253 122.944 119.600 0.150 0.000 2.219 145 M HA 0.094 4.578 4.480 0.008 0.000 0.353 145 M C 0.583 176.872 176.300 -0.018 0.000 1.304 145 M CA 0.153 55.472 55.300 0.031 0.000 1.115 145 M CB 0.917 33.545 32.600 0.047 0.000 1.664 145 M HN 0.683 nan 8.290 nan 0.000 0.459 146 V N 1.834 121.638 119.914 -0.183 0.000 2.908 146 V HA 0.494 4.619 4.120 0.008 0.000 0.240 146 V C 1.100 177.284 176.094 0.151 0.000 1.117 146 V CA 1.230 63.353 62.300 -0.294 0.000 1.133 146 V CB 0.297 31.722 31.823 -0.662 0.000 0.857 146 V HN 1.085 nan 8.190 nan 0.000 0.478 147 G N -0.219 108.644 108.800 0.105 0.000 2.280 147 G HA2 0.031 3.995 3.960 0.008 0.000 0.277 147 G HA3 0.031 3.995 3.960 0.008 0.000 0.277 147 G C -0.730 174.189 174.900 0.033 0.000 1.288 147 G CA -0.077 45.066 45.100 0.072 0.000 1.075 147 G HN 0.234 nan 8.290 nan 0.000 0.480 148 S N -0.665 114.893 115.700 -0.236 0.000 2.532 148 S HA 0.851 5.326 4.470 0.008 0.000 0.301 148 S C -1.552 172.695 174.600 -0.588 0.000 1.083 148 S CA -0.339 57.745 58.200 -0.194 0.000 1.025 148 S CB 1.519 64.643 63.200 -0.128 0.000 1.056 148 S HN 0.628 nan 8.310 nan 0.000 0.494 149 Y N -0.068 120.185 120.300 -0.077 0.000 2.441 149 Y HA 0.534 5.088 4.550 0.007 0.000 0.334 149 Y C 0.526 176.403 175.900 -0.038 0.000 1.061 149 Y CA -0.877 57.111 58.100 -0.186 0.000 1.032 149 Y CB 1.684 39.941 38.460 -0.339 0.000 1.266 149 Y HN 0.807 nan 8.280 nan 0.000 0.441 150 G N 2.616 111.501 108.800 0.142 0.000 2.477 150 G HA2 0.585 4.549 3.960 0.008 0.000 0.304 150 G HA3 0.585 4.549 3.960 0.008 0.000 0.304 150 G C -2.852 172.227 174.900 0.299 0.000 1.175 150 G CA -1.902 43.311 45.100 0.187 0.000 0.907 150 G HN 0.293 nan 8.290 nan 0.000 0.509 151 P HA 0.258 nan 4.420 nan 0.000 0.271 151 P C -0.509 176.883 177.300 0.153 0.000 1.216 151 P CA 0.021 63.235 63.100 0.190 0.000 0.771 151 P CB 1.037 32.811 31.700 0.122 0.000 0.864 152 R N 0.520 121.083 120.500 0.105 0.000 2.741 152 R HA 0.629 4.974 4.340 0.008 0.000 0.276 152 R C 0.032 176.301 176.300 -0.051 0.000 1.028 152 R CA -0.855 55.248 56.100 0.005 0.000 0.865 152 R CB -0.057 30.215 30.300 -0.047 0.000 1.268 152 R HN 0.175 nan 8.270 nan 0.000 0.475 153 A N 0.718 123.492 122.820 -0.077 0.000 1.897 153 A HA 0.030 4.354 4.320 0.008 0.000 0.215 153 A C 0.296 177.786 177.584 -0.156 0.000 1.181 153 A CA 0.942 52.925 52.037 -0.091 0.000 0.620 153 A CB -0.565 18.387 19.000 -0.080 0.000 0.821 153 A HN 0.692 nan 8.150 nan 0.000 0.443 154 E N 0.874 120.944 120.200 -0.217 0.000 2.376 154 E HA 0.159 4.513 4.350 0.008 0.000 0.266 154 E C -0.427 175.949 176.600 -0.373 0.000 1.009 154 E CA -0.357 55.874 56.400 -0.282 0.000 0.902 154 E CB 0.263 29.794 29.700 -0.282 0.000 0.972 154 E HN 0.421 nan 8.360 nan 0.000 0.439 155 H N 1.798 120.639 119.070 -0.382 0.000 3.092 155 H HA -0.090 4.470 4.556 0.007 0.000 0.332 155 H C -0.694 174.271 175.328 -0.605 0.000 1.029 155 H CA 0.562 56.361 56.048 -0.415 0.000 1.376 155 H CB -0.033 29.551 29.762 -0.296 0.000 1.329 155 H HN 0.376 nan 8.280 nan 0.000 0.598 156 Y N 1.063 121.055 120.300 -0.513 0.000 2.403 156 Y HA 0.267 4.821 4.550 0.007 0.000 0.323 156 Y C 0.708 176.326 175.900 -0.471 0.000 1.226 156 Y CA -0.247 57.486 58.100 -0.612 0.000 1.235 156 Y CB 1.031 38.836 38.460 -1.092 0.000 1.248 156 Y HN 0.600 nan 8.280 nan 0.000 0.489 157 H N 1.934 120.959 119.070 -0.075 0.000 2.727 157 H HA 0.226 4.786 4.556 0.007 0.000 0.330 157 H C -1.552 173.884 175.328 0.180 0.000 0.986 157 H CA -0.830 55.212 56.048 -0.009 0.000 1.251 157 H CB 1.263 31.016 29.762 -0.015 0.000 1.493 157 H HN 0.528 nan 8.280 nan 0.000 0.515 158 F N 5.062 125.152 119.950 0.233 0.000 2.408 158 F HA 0.438 4.971 4.527 0.011 0.000 0.344 158 F C -1.518 174.307 175.800 0.042 0.000 1.112 158 F CA -0.703 57.425 58.000 0.214 0.000 1.096 158 F CB 0.517 39.690 39.000 0.288 0.000 1.129 158 F HN 0.340 nan 8.300 nan 0.000 0.486 159 L N 5.848 126.537 121.223 -0.891 0.000 2.341 159 L HA 0.407 4.751 4.340 0.008 0.000 0.278 159 L C 0.246 176.383 176.870 -1.222 0.000 1.005 159 L CA -0.911 53.399 54.840 -0.883 0.000 0.818 159 L CB 2.209 44.035 42.059 -0.389 0.000 1.259 159 L HN 0.823 nan 8.230 nan 0.000 0.418 160 T N 0.696 114.648 114.554 -1.004 0.000 2.748 160 T HA 0.297 4.652 4.350 0.008 0.000 0.304 160 T C -2.390 172.139 174.700 -0.284 0.000 1.041 160 T CA -1.267 60.456 62.100 -0.628 0.000 1.033 160 T CB 0.358 68.844 68.868 -0.638 0.000 0.995 160 T HN 0.220 nan 8.240 nan 0.000 0.536 161 P HA 0.189 nan 4.420 nan 0.000 0.271 161 P C -0.312 176.937 177.300 -0.084 0.000 1.233 161 P CA -0.632 62.453 63.100 -0.025 0.000 0.789 161 P CB 0.170 31.914 31.700 0.074 0.000 0.951 162 V N 2.634 122.496 119.914 -0.087 0.000 2.557 162 V HA -0.039 4.086 4.120 0.008 0.000 0.301 162 V C 0.873 176.864 176.094 -0.173 0.000 1.026 162 V CA 0.890 63.108 62.300 -0.137 0.000 1.137 162 V CB -0.552 31.220 31.823 -0.086 0.000 0.917 162 V HN 0.485 nan 8.190 nan 0.000 0.484 163 E N 3.663 123.644 120.200 -0.365 0.000 2.264 163 E HA 0.587 4.941 4.350 0.008 0.000 0.260 163 E C -0.700 175.665 176.600 -0.393 0.000 0.961 163 E CA -0.791 55.361 56.400 -0.414 0.000 0.834 163 E CB 2.276 31.586 29.700 -0.650 0.000 1.230 163 E HN 0.698 nan 8.360 nan 0.000 0.412 164 E N 0.052 120.160 120.200 -0.155 0.000 2.210 164 E HA 0.523 4.877 4.350 0.008 0.000 0.266 164 E C -1.051 175.655 176.600 0.177 0.000 0.883 164 E CA -0.670 55.745 56.400 0.026 0.000 0.761 164 E CB 1.832 31.540 29.700 0.013 0.000 1.156 164 E HN 0.562 nan 8.360 nan 0.000 0.412 165 A N 5.045 128.047 122.820 0.303 0.000 2.483 165 A HA 0.267 4.592 4.320 0.008 0.000 0.238 165 A C -2.091 175.524 177.584 0.052 0.000 1.070 165 A CA -0.843 51.299 52.037 0.176 0.000 0.770 165 A CB -0.253 18.784 19.000 0.061 0.000 1.008 165 A HN 0.436 nan 8.150 nan 0.000 0.497 166 P HA 0.301 nan 4.420 nan 0.000 0.274 166 P C -0.783 176.515 177.300 -0.002 0.000 1.256 166 P CA -0.248 62.845 63.100 -0.012 0.000 0.795 166 P CB 0.757 32.433 31.700 -0.039 0.000 1.038 167 K N -0.452 119.950 120.400 0.005 0.000 2.469 167 K HA 0.619 4.944 4.320 0.008 0.000 0.254 167 K C -1.011 175.594 176.600 0.008 0.000 0.939 167 K CA -0.398 55.889 56.287 -0.000 0.000 0.812 167 K CB 1.534 34.032 32.500 -0.003 0.000 1.301 167 K HN 0.892 nan 8.250 nan 0.000 0.433 168 G N 2.833 111.636 108.800 0.005 0.000 2.592 168 G HA2 -0.108 3.856 3.960 0.008 0.000 0.685 168 G HA3 -0.108 3.856 3.960 0.008 0.000 0.685 168 G C 0.266 175.173 174.900 0.013 0.000 1.278 168 G CA -0.481 44.623 45.100 0.008 0.000 0.822 168 G HN 0.518 nan 8.290 nan 0.000 0.652 169 M N 0.470 120.074 119.600 0.008 0.000 2.143 169 M HA -0.108 4.376 4.480 0.008 0.000 0.258 169 M C 2.521 178.831 176.300 0.016 0.000 1.071 169 M CA 1.614 56.919 55.300 0.008 0.000 1.088 169 M CB -0.672 31.930 32.600 0.004 0.000 1.360 169 M HN 0.525 nan 8.290 nan 0.000 0.404 170 L N -0.608 120.627 121.223 0.019 0.000 2.376 170 L HA -0.030 4.315 4.340 0.008 0.000 0.219 170 L C 2.326 179.225 176.870 0.048 0.000 1.133 170 L CA 1.377 56.231 54.840 0.023 0.000 0.816 170 L CB -1.172 40.899 42.059 0.020 0.000 0.933 170 L HN 0.240 nan 8.230 nan 0.000 0.449 171 A N -1.463 121.399 122.820 0.070 0.000 2.267 171 A HA 0.111 4.435 4.320 0.008 0.000 0.213 171 A C 1.287 178.985 177.584 0.191 0.000 1.192 171 A CA -0.175 51.948 52.037 0.144 0.000 0.851 171 A CB -0.151 18.911 19.000 0.102 0.000 0.881 171 A HN 0.206 nan 8.150 nan 0.000 0.494 172 R N -0.519 120.039 120.500 0.096 0.000 2.582 172 R HA 0.486 4.830 4.340 0.008 0.000 0.271 172 R C 0.656 176.984 176.300 0.048 0.000 1.078 172 R CA 0.866 57.014 56.100 0.080 0.000 1.127 172 R CB 0.434 30.751 30.300 0.028 0.000 1.038 172 R HN 0.540 nan 8.270 nan 0.000 0.500 173 G N 0.248 109.076 108.800 0.046 0.000 2.384 173 G HA2 -0.156 3.809 3.960 0.008 0.000 0.668 173 G HA3 -0.156 3.809 3.960 0.008 0.000 0.668 173 G C -1.109 173.766 174.900 -0.042 0.000 1.280 173 G CA -0.955 44.122 45.100 -0.037 0.000 0.992 173 G HN 0.486 nan 8.290 nan 0.000 0.512 174 S N -0.388 115.233 115.700 -0.131 0.000 2.585 174 S HA 0.783 5.257 4.470 0.008 0.000 0.277 174 S C -1.043 173.394 174.600 -0.272 0.000 1.241 174 S CA -0.150 58.011 58.200 -0.065 0.000 1.041 174 S CB 1.010 64.190 63.200 -0.032 0.000 0.987 174 S HN 0.535 nan 8.310 nan 0.000 0.512 175 Y N 0.527 120.813 120.300 -0.023 0.000 2.512 175 Y HA 0.479 5.034 4.550 0.008 0.000 0.348 175 Y C 0.403 176.260 175.900 -0.071 0.000 0.990 175 Y CA -0.953 57.127 58.100 -0.033 0.000 1.033 175 Y CB 1.676 40.107 38.460 -0.049 0.000 1.259 175 Y HN 0.657 nan 8.280 nan 0.000 0.461 176 S N 2.991 118.755 115.700 0.106 0.000 2.509 176 S HA 0.814 5.289 4.470 0.008 0.000 0.297 176 S C -0.932 173.658 174.600 -0.017 0.000 1.118 176 S CA -0.669 57.533 58.200 0.003 0.000 1.074 176 S CB 0.863 64.056 63.200 -0.011 0.000 1.038 176 S HN 0.526 nan 8.310 nan 0.000 0.498 177 I N 2.005 122.415 120.570 -0.267 0.000 2.436 177 I HA 0.404 4.579 4.170 0.008 0.000 0.289 177 I C -0.386 175.586 176.117 -0.241 0.000 1.010 177 I CA -0.705 60.356 61.300 -0.398 0.000 1.098 177 I CB 2.107 39.423 38.000 -1.140 0.000 1.266 177 I HN 0.621 nan 8.210 nan 0.000 0.434 178 K N 4.480 124.872 120.400 -0.013 0.000 2.339 178 K HA 0.516 4.841 4.320 0.008 0.000 0.264 178 K C -0.738 175.828 176.600 -0.055 0.000 0.986 178 K CA -0.354 55.939 56.287 0.009 0.000 0.866 178 K CB 2.043 34.610 32.500 0.113 0.000 1.103 178 K HN 0.469 nan 8.250 nan 0.000 0.441 179 S N 2.728 118.267 115.700 -0.269 0.000 2.501 179 S HA 0.537 5.012 4.470 0.008 0.000 0.301 179 S C -0.670 173.611 174.600 -0.533 0.000 1.096 179 S CA -0.984 56.904 58.200 -0.520 0.000 1.063 179 S CB 0.980 63.578 63.200 -1.004 0.000 1.042 179 S HN 0.428 nan 8.310 nan 0.000 0.494 180 R N 1.501 121.828 120.500 -0.289 0.000 2.604 180 R HA 0.405 4.750 4.340 0.008 0.000 0.281 180 R C -1.782 174.685 176.300 0.279 0.000 1.020 180 R CA -0.484 55.629 56.100 0.022 0.000 0.899 180 R CB 1.243 31.568 30.300 0.042 0.000 1.205 180 R HN 0.648 nan 8.270 nan 0.000 0.450 181 F N 0.956 121.092 119.950 0.311 0.000 2.426 181 F HA 0.471 5.003 4.527 0.007 0.000 0.348 181 F C 0.096 176.027 175.800 0.218 0.000 1.124 181 F CA -0.032 58.159 58.000 0.318 0.000 1.008 181 F CB 1.796 41.043 39.000 0.411 0.000 1.139 181 F HN 0.518 nan 8.300 nan 0.000 0.452 182 T N 3.039 117.507 114.554 -0.143 0.000 2.618 182 T HA 0.563 4.918 4.350 0.008 0.000 0.286 182 T C -1.657 172.940 174.700 -0.171 0.000 1.027 182 T CA -0.285 61.737 62.100 -0.129 0.000 1.063 182 T CB 1.323 70.126 68.868 -0.107 0.000 1.440 182 T HN 0.733 nan 8.240 nan 0.000 0.505 183 D N -0.951 119.376 120.400 -0.121 0.000 2.946 183 D HA 0.268 4.913 4.640 0.008 0.000 0.337 183 D C 0.082 176.346 176.300 -0.060 0.000 1.332 183 D CA -0.259 53.698 54.000 -0.072 0.000 0.935 183 D CB -0.296 40.539 40.800 0.059 0.000 1.440 183 D HN 0.510 nan 8.370 nan 0.000 0.540 184 D N -0.997 119.382 120.400 -0.035 0.000 2.312 184 D HA -0.098 4.547 4.640 0.008 0.000 0.211 184 D C 0.481 176.767 176.300 -0.024 0.000 0.964 184 D CA 0.716 54.699 54.000 -0.029 0.000 0.877 184 D CB -0.317 40.471 40.800 -0.020 0.000 0.924 184 D HN 0.299 nan 8.370 nan 0.000 0.515 185 D N 0.625 121.013 120.400 -0.019 0.000 2.349 185 D HA -0.008 4.637 4.640 0.008 0.000 0.224 185 D C 0.477 176.750 176.300 -0.044 0.000 1.029 185 D CA 0.186 54.174 54.000 -0.021 0.000 0.879 185 D CB 0.070 40.867 40.800 -0.005 0.000 0.906 185 D HN 0.289 nan 8.370 nan 0.000 0.528 186 K N -0.419 119.943 120.400 -0.063 0.000 3.160 186 K HA -0.126 4.199 4.320 0.008 0.000 0.280 186 K C -0.349 176.182 176.600 -0.115 0.000 1.154 186 K CA 0.467 56.708 56.287 -0.077 0.000 0.822 186 K CB -2.230 30.241 32.500 -0.049 0.000 1.239 186 K HN 0.116 nan 8.250 nan 0.000 0.489 187 T N 1.441 115.884 114.554 -0.186 0.000 2.902 187 T HA -0.009 4.345 4.350 0.008 0.000 0.301 187 T C 0.250 174.724 174.700 -0.376 0.000 1.012 187 T CA -0.196 61.725 62.100 -0.298 0.000 1.151 187 T CB 0.717 69.326 68.868 -0.430 0.000 0.946 187 T HN 0.092 nan 8.240 nan 0.000 0.542 188 D N 1.524 121.806 120.400 -0.197 0.000 2.508 188 D HA 0.040 4.685 4.640 0.008 0.000 0.224 188 D C 1.192 177.485 176.300 -0.012 0.000 1.171 188 D CA -0.257 53.701 54.000 -0.071 0.000 1.006 188 D CB 0.025 40.834 40.800 0.016 0.000 1.073 188 D HN 0.511 nan 8.370 nan 0.000 0.513 189 H N 2.088 121.266 119.070 0.180 0.000 2.357 189 H HA 0.078 4.639 4.556 0.008 0.000 0.301 189 H C 0.438 175.924 175.328 0.263 0.000 1.082 189 H CA 0.707 56.892 56.048 0.228 0.000 1.342 189 H CB 0.356 30.309 29.762 0.318 0.000 1.389 189 H HN 0.299 nan 8.280 nan 0.000 0.511 190 L N -0.553 120.948 121.223 0.463 0.000 2.643 190 L HA 0.321 4.666 4.340 0.008 0.000 0.256 190 L C -1.253 175.966 176.870 0.583 0.000 0.931 190 L CA -0.296 54.818 54.840 0.456 0.000 0.895 190 L CB 2.281 44.578 42.059 0.396 0.000 1.430 190 L HN -0.160 nan 8.230 nan 0.000 0.419 191 S N 2.528 118.529 115.700 0.501 0.000 2.521 191 S HA 0.889 5.363 4.470 0.008 0.000 0.295 191 S C -1.707 173.225 174.600 0.552 0.000 1.098 191 S CA -0.402 58.044 58.200 0.410 0.000 0.999 191 S CB 1.370 64.693 63.200 0.206 0.000 1.034 191 S HN 0.695 nan 8.310 nan 0.000 0.483 192 W N 1.331 122.793 121.300 0.269 0.000 3.005 192 W HA 0.796 5.460 4.660 0.006 0.000 0.343 192 W C -1.476 175.269 176.519 0.376 0.000 1.243 192 W CA -0.792 56.737 57.345 0.307 0.000 1.186 192 W CB 0.694 30.373 29.460 0.365 0.000 1.453 192 W HN 0.612 nan 8.180 nan 0.000 0.575 193 E N 2.017 122.521 120.200 0.507 0.000 2.293 193 E HA 0.589 4.943 4.350 0.008 0.000 0.270 193 E C -0.974 175.984 176.600 0.596 0.000 0.879 193 E CA -0.754 55.860 56.400 0.356 0.000 0.756 193 E CB 1.862 31.668 29.700 0.177 0.000 1.208 193 E HN 0.606 nan 8.360 nan 0.000 0.428 194 W N 1.961 123.381 121.300 0.199 0.000 2.961 194 W HA 0.566 5.230 4.660 0.006 0.000 0.368 194 W C -1.496 175.077 176.519 0.090 0.000 1.213 194 W CA -0.852 56.588 57.345 0.159 0.000 1.173 194 W CB 0.311 29.855 29.460 0.141 0.000 1.487 194 W HN 0.352 nan 8.180 nan 0.000 0.585 195 N N 0.932 119.734 118.700 0.170 0.000 2.242 195 N HA 0.617 5.362 4.740 0.008 0.000 0.292 195 N C -1.986 173.582 175.510 0.097 0.000 1.125 195 N CA -0.547 52.513 53.050 0.017 0.000 0.783 195 N CB 3.007 41.524 38.487 0.051 0.000 1.558 195 N HN 0.429 nan 8.380 nan 0.000 0.472 196 L N 0.773 122.035 121.223 0.065 0.000 2.385 196 L HA 0.567 4.911 4.340 0.008 0.000 0.273 196 L C -0.859 176.126 176.870 0.192 0.000 0.990 196 L CA -0.062 54.881 54.840 0.171 0.000 0.821 196 L CB 1.975 44.072 42.059 0.063 0.000 1.279 196 L HN 0.471 nan 8.230 nan 0.000 0.412 197 T N 6.084 120.746 114.554 0.181 0.000 2.809 197 T HA 0.580 4.935 4.350 0.008 0.000 0.284 197 T C -0.531 174.238 174.700 0.114 0.000 0.992 197 T CA -0.298 61.893 62.100 0.152 0.000 0.957 197 T CB 0.969 69.903 68.868 0.109 0.000 0.942 197 T HN 0.279 nan 8.240 nan 0.000 0.439 198 I N 3.897 124.546 120.570 0.131 0.000 2.321 198 I HA 0.456 4.630 4.170 0.008 0.000 0.291 198 I C 0.427 176.552 176.117 0.012 0.000 0.998 198 I CA -0.617 60.714 61.300 0.052 0.000 1.227 198 I CB 0.984 39.046 38.000 0.102 0.000 1.368 198 I HN 0.481 nan 8.210 nan 0.000 0.466 199 K N 4.382 124.741 120.400 -0.068 0.000 2.395 199 K HA 0.345 4.670 4.320 0.008 0.000 0.247 199 K C 0.744 177.273 176.600 -0.118 0.000 0.973 199 K CA -0.868 55.377 56.287 -0.071 0.000 0.828 199 K CB 2.833 35.298 32.500 -0.058 0.000 1.272 199 K HN 0.348 nan 8.250 nan 0.000 0.439 200 K N 0.651 121.005 120.400 -0.076 0.000 2.147 200 K HA -0.101 4.223 4.320 0.008 0.000 0.205 200 K C -0.372 176.157 176.600 -0.119 0.000 1.049 200 K CA 1.617 57.858 56.287 -0.077 0.000 0.936 200 K CB 0.275 32.753 32.500 -0.036 0.000 0.722 200 K HN 0.471 nan 8.250 nan 0.000 0.446 201 D N -1.946 118.382 120.400 -0.120 0.000 2.581 201 D HA 0.126 4.771 4.640 0.008 0.000 0.232 201 D C -0.660 175.568 176.300 -0.120 0.000 1.143 201 D CA -0.577 53.355 54.000 -0.113 0.000 0.881 201 D CB 0.491 41.296 40.800 0.008 0.000 1.500 201 D HN 0.009 nan 8.370 nan 0.000 0.458 202 W N 0.000 121.314 121.300 0.024 0.000 2.388 202 W HA 0.000 4.660 4.660 0.000 0.000 0.303 202 W CA 0.000 57.359 57.345 0.024 0.000 1.226 202 W CB 0.000 29.470 29.460 0.016 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535