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 2j16_1_B DATA FIRST_RESID 54 DATA SEQUENCE RIYPKGPLLV LPEKIYLYSE PTVKELLPFD VVINVAEEAN DLRMQVPAVE DATA SEQUENCE YHHYRWEHDS QIALDLPSLT SIIHAATTKR EKILIHCQCG LSRSATLIIA DATA SEQUENCE YIMKYHNLSL RHSYDLLKSR ADKINPSIGL IFQLMEWEVA LNAK 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 54 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.276 176.300 -0.040 0.000 0.893 54 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 54 R CB 0.000 30.317 30.300 0.029 0.000 0.687 55 I N 0.387 120.890 120.570 -0.113 0.000 2.703 55 I HA 0.186 4.356 4.170 0.001 0.000 0.259 55 I C -0.092 175.793 176.117 -0.386 0.000 1.151 55 I CA 0.667 61.793 61.300 -0.289 0.000 1.470 55 I CB 0.501 38.240 38.000 -0.435 0.000 1.112 55 I HN 0.696 nan 8.210 nan 0.000 0.437 56 Y N 1.742 122.121 120.300 0.130 0.000 2.587 56 Y HA 0.274 4.825 4.550 0.001 0.000 0.328 56 Y C -1.496 174.528 175.900 0.207 0.000 0.980 56 Y CA -2.729 55.493 58.100 0.204 0.000 1.272 56 Y CB -0.180 38.501 38.460 0.367 0.000 1.094 56 Y HN -0.002 nan 8.280 nan 0.000 0.503 57 P HA -0.138 nan 4.420 nan 0.000 0.215 57 P C 1.157 178.544 177.300 0.146 0.000 1.157 57 P CA 1.136 64.327 63.100 0.151 0.000 0.859 57 P CB 0.394 32.148 31.700 0.090 0.000 0.786 58 K N -0.585 119.893 120.400 0.129 0.000 2.504 58 K HA 0.323 4.644 4.320 0.001 0.000 0.195 58 K C 1.414 178.038 176.600 0.040 0.000 1.036 58 K CA 0.649 56.982 56.287 0.078 0.000 0.984 58 K CB -1.110 31.428 32.500 0.064 0.000 0.788 58 K HN 0.669 nan 8.250 nan 0.000 0.488 59 G N 0.155 108.996 108.800 0.068 0.000 2.512 59 G HA2 -0.139 3.822 3.960 0.001 0.000 0.210 59 G HA3 -0.139 3.822 3.960 0.001 0.000 0.210 59 G C -2.768 171.832 174.900 -0.500 0.000 1.295 59 G CA -0.822 44.130 45.100 -0.246 0.000 0.934 59 G HN 0.193 nan 8.290 nan 0.000 0.554 60 P HA 0.351 nan 4.420 nan 0.000 0.261 60 P C -0.201 177.092 177.300 -0.011 0.000 1.173 60 P CA 0.055 62.878 63.100 -0.461 0.000 0.760 60 P CB 0.546 32.144 31.700 -0.171 0.000 0.783 61 L N 5.633 126.820 121.223 -0.060 0.000 2.272 61 L HA 0.357 4.697 4.340 0.001 0.000 0.289 61 L C -0.643 176.117 176.870 -0.183 0.000 1.032 61 L CA -0.902 53.900 54.840 -0.063 0.000 0.810 61 L CB 0.697 42.689 42.059 -0.112 0.000 1.205 61 L HN 0.158 nan 8.230 nan 0.000 0.422 62 L N 5.863 126.854 121.223 -0.386 0.000 2.534 62 L HA 0.146 4.487 4.340 0.001 0.000 0.271 62 L C 0.371 177.033 176.870 -0.347 0.000 1.178 62 L CA 0.795 55.187 54.840 -0.747 0.000 0.907 62 L CB 1.017 42.693 42.059 -0.639 0.000 1.164 62 L HN 0.640 nan 8.230 nan 0.000 0.482 63 V N 5.408 125.141 119.914 -0.302 0.000 3.371 63 V HA 0.318 4.438 4.120 0.001 0.000 0.246 63 V C 0.353 176.389 176.094 -0.096 0.000 1.303 63 V CA 0.106 62.320 62.300 -0.143 0.000 1.156 63 V CB 0.486 32.251 31.823 -0.097 0.000 0.929 63 V HN 0.622 nan 8.190 nan 0.000 0.459 64 L N 0.736 121.898 121.223 -0.102 0.000 2.422 64 L HA 0.432 4.772 4.340 0.001 0.000 0.264 64 L C -1.727 175.118 176.870 -0.042 0.000 0.984 64 L CA -1.566 53.253 54.840 -0.035 0.000 0.819 64 L CB 2.494 44.585 42.059 0.054 0.000 1.330 64 L HN -0.080 nan 8.230 nan 0.000 0.410 65 P HA -0.205 nan 4.420 nan 0.000 0.217 65 P C 0.552 177.866 177.300 0.023 0.000 1.148 65 P CA 1.199 64.295 63.100 -0.007 0.000 0.828 65 P CB 0.040 31.743 31.700 0.005 0.000 0.783 66 E N 0.985 121.224 120.200 0.065 0.000 2.322 66 E HA -0.054 4.296 4.350 0.001 0.000 0.195 66 E C -0.130 176.504 176.600 0.057 0.000 1.198 66 E CA -0.117 56.330 56.400 0.080 0.000 1.132 66 E CB -0.772 29.015 29.700 0.145 0.000 1.213 66 E HN 0.191 nan 8.360 nan 0.000 0.450 67 K N 0.386 120.813 120.400 0.045 0.000 3.096 67 K HA -0.157 4.163 4.320 0.001 0.000 0.266 67 K C -0.463 176.262 176.600 0.209 0.000 1.043 67 K CA 0.478 56.843 56.287 0.130 0.000 0.758 67 K CB -1.573 31.039 32.500 0.186 0.000 1.260 67 K HN 0.398 nan 8.250 nan 0.000 0.481 68 I N 1.207 121.810 120.570 0.054 0.000 2.359 68 I HA 0.300 4.471 4.170 0.001 0.000 0.294 68 I C 0.120 176.243 176.117 0.010 0.000 0.987 68 I CA -0.844 60.498 61.300 0.070 0.000 1.225 68 I CB 0.668 38.638 38.000 -0.050 0.000 1.366 68 I HN -0.062 nan 8.210 nan 0.000 0.466 69 Y N 5.688 125.962 120.300 -0.042 0.000 2.549 69 Y HA 0.662 5.212 4.550 0.001 0.000 0.339 69 Y C -0.475 175.342 175.900 -0.139 0.000 1.053 69 Y CA -1.054 57.012 58.100 -0.058 0.000 1.105 69 Y CB 1.808 40.289 38.460 0.035 0.000 1.258 69 Y HN 0.331 nan 8.280 nan 0.000 0.478 70 L N 2.427 123.639 121.223 -0.018 0.000 2.385 70 L HA 0.638 4.978 4.340 0.001 0.000 0.273 70 L C -2.027 174.725 176.870 -0.196 0.000 0.990 70 L CA -0.751 54.026 54.840 -0.106 0.000 0.821 70 L CB 1.367 43.350 42.059 -0.127 0.000 1.279 70 L HN 0.581 nan 8.230 nan 0.000 0.412 71 Y N 1.680 121.820 120.300 -0.266 0.000 2.655 71 Y HA 0.671 5.222 4.550 0.001 0.000 0.336 71 Y C 0.186 176.100 175.900 0.023 0.000 1.154 71 Y CA -0.558 57.392 58.100 -0.251 0.000 1.055 71 Y CB 1.788 40.164 38.460 -0.140 0.000 1.295 71 Y HN 0.842 nan 8.280 nan 0.000 0.465 72 S N 0.149 115.702 115.700 -0.244 0.000 2.477 72 S HA 0.231 4.701 4.470 0.001 0.000 0.261 72 S C 0.050 174.467 174.600 -0.304 0.000 1.197 72 S CA -0.629 57.456 58.200 -0.193 0.000 1.015 72 S CB -0.026 63.060 63.200 -0.191 0.000 1.077 72 S HN 0.636 nan 8.310 nan 0.000 0.505 73 E N 2.942 123.013 120.200 -0.215 0.000 2.351 73 E HA 0.217 4.567 4.350 0.001 0.000 0.266 73 E C -2.180 174.238 176.600 -0.303 0.000 1.031 73 E CA -1.637 54.645 56.400 -0.196 0.000 0.911 73 E CB 0.295 29.956 29.700 -0.065 0.000 0.986 73 E HN 0.343 nan 8.360 nan 0.000 0.446 74 P HA 0.130 nan 4.420 nan 0.000 0.283 74 P C -0.514 176.765 177.300 -0.034 0.000 1.271 74 P CA -0.515 62.543 63.100 -0.070 0.000 0.841 74 P CB 1.211 32.862 31.700 -0.082 0.000 1.122 75 T N -2.673 111.909 114.554 0.047 0.000 2.862 75 T HA 0.211 4.561 4.350 0.001 0.000 0.276 75 T C 1.432 176.151 174.700 0.031 0.000 0.974 75 T CA -0.600 61.519 62.100 0.031 0.000 0.966 75 T CB -0.067 68.826 68.868 0.043 0.000 1.072 75 T HN 0.043 nan 8.240 nan 0.000 0.538 76 V N 1.793 121.720 119.914 0.022 0.000 2.287 76 V HA -0.089 4.032 4.120 0.001 0.000 0.248 76 V C 3.379 179.491 176.094 0.029 0.000 1.053 76 V CA 2.697 65.010 62.300 0.021 0.000 1.027 76 V CB -1.673 30.153 31.823 0.005 0.000 0.646 76 V HN 1.099 nan 8.190 nan 0.000 0.447 77 K N -0.251 120.163 120.400 0.024 0.000 2.147 77 K HA -0.232 4.089 4.320 0.001 0.000 0.205 77 K C 1.867 178.482 176.600 0.025 0.000 1.049 77 K CA 1.857 58.154 56.287 0.017 0.000 0.936 77 K CB -0.740 31.768 32.500 0.012 0.000 0.722 77 K HN 0.689 nan 8.250 nan 0.000 0.446 78 E N -0.126 120.105 120.200 0.051 0.000 2.338 78 E HA 0.045 4.396 4.350 0.001 0.000 0.197 78 E C 1.782 178.460 176.600 0.130 0.000 1.007 78 E CA 0.695 57.137 56.400 0.070 0.000 0.849 78 E CB -0.095 29.677 29.700 0.120 0.000 0.774 78 E HN 0.527 nan 8.360 nan 0.000 0.506 79 L N 0.359 121.658 121.223 0.127 0.000 2.446 79 L HA -0.033 4.307 4.340 0.001 0.000 0.219 79 L C 2.163 179.140 176.870 0.179 0.000 1.116 79 L CA -0.207 54.760 54.840 0.211 0.000 0.844 79 L CB -0.129 42.017 42.059 0.145 0.000 0.970 79 L HN 0.189 nan 8.230 nan 0.000 0.457 80 L N 1.981 123.237 121.223 0.055 0.000 2.010 80 L HA -0.188 4.152 4.340 0.001 0.000 0.219 80 L C -0.439 176.373 176.870 -0.098 0.000 1.077 80 L CA 2.370 57.199 54.840 -0.018 0.000 0.773 80 L CB -1.606 40.427 42.059 -0.043 0.000 0.892 80 L HN 0.170 nan 8.230 nan 0.000 0.436 81 P HA -0.028 nan 4.420 nan 0.000 0.237 81 P C -0.401 176.549 177.300 -0.584 0.000 1.178 81 P CA 0.759 63.567 63.100 -0.487 0.000 0.766 81 P CB -0.134 31.110 31.700 -0.759 0.000 0.876 82 F N -0.147 119.722 119.950 -0.135 0.000 2.422 82 F HA 0.228 4.756 4.527 0.001 0.000 0.333 82 F C 1.529 177.288 175.800 -0.069 0.000 1.095 82 F CA -0.516 57.406 58.000 -0.130 0.000 1.038 82 F CB 1.025 39.941 39.000 -0.140 0.000 1.156 82 F HN -0.249 nan 8.300 nan 0.000 0.483 83 D N 0.852 121.335 120.400 0.138 0.000 2.197 83 D HA 0.045 4.686 4.640 0.001 0.000 0.212 83 D C 0.089 176.444 176.300 0.091 0.000 0.963 83 D CA 1.306 55.353 54.000 0.080 0.000 0.864 83 D CB 0.451 41.277 40.800 0.043 0.000 1.009 83 D HN 0.083 nan 8.370 nan 0.000 0.479 84 V N 1.587 121.557 119.914 0.093 0.000 2.555 84 V HA 0.388 4.509 4.120 0.001 0.000 0.302 84 V C -0.110 175.980 176.094 -0.006 0.000 1.038 84 V CA -0.715 61.622 62.300 0.062 0.000 0.887 84 V CB 2.688 34.534 31.823 0.039 0.000 0.991 84 V HN -0.187 nan 8.190 nan 0.000 0.434 85 V N 5.711 125.601 119.914 -0.040 0.000 2.525 85 V HA 0.517 4.638 4.120 0.001 0.000 0.299 85 V C -0.554 175.361 176.094 -0.298 0.000 1.034 85 V CA -0.321 61.863 62.300 -0.193 0.000 0.863 85 V CB 1.948 33.680 31.823 -0.152 0.000 0.999 85 V HN 0.714 nan 8.190 nan 0.000 0.423 86 I N 4.559 124.937 120.570 -0.321 0.000 2.354 86 I HA 0.391 4.562 4.170 0.001 0.000 0.286 86 I C -0.153 175.626 176.117 -0.564 0.000 1.007 86 I CA -0.381 60.690 61.300 -0.383 0.000 1.167 86 I CB 1.426 39.209 38.000 -0.362 0.000 1.320 86 I HN 0.495 nan 8.210 nan 0.000 0.458 87 N N 6.728 125.019 118.700 -0.680 0.000 2.462 87 N HA 0.164 4.905 4.740 0.001 0.000 0.242 87 N C 0.173 175.351 175.510 -0.552 0.000 1.010 87 N CA -0.363 52.147 53.050 -0.900 0.000 0.939 87 N CB 1.630 39.598 38.487 -0.865 0.000 1.127 87 N HN 0.472 nan 8.380 nan 0.000 0.509 88 V N 1.288 120.877 119.914 -0.543 0.000 3.249 88 V HA 0.614 4.734 4.120 0.001 0.000 0.338 88 V C 0.399 176.403 176.094 -0.149 0.000 1.363 88 V CA -0.532 61.494 62.300 -0.457 0.000 1.205 88 V CB -0.605 30.805 31.823 -0.688 0.000 1.164 88 V HN 0.589 nan 8.190 nan 0.000 0.458 89 A N 0.592 123.382 122.820 -0.050 0.000 2.311 89 A HA 0.709 5.030 4.320 0.001 0.000 0.306 89 A C 0.933 178.677 177.584 0.268 0.000 1.189 89 A CA 0.119 52.226 52.037 0.115 0.000 0.791 89 A CB 1.698 20.748 19.000 0.083 0.000 1.172 89 A HN 0.380 nan 8.150 nan 0.000 0.481 90 E N 2.842 123.180 120.200 0.229 0.000 2.086 90 E HA -0.273 4.078 4.350 0.001 0.000 0.200 90 E C 1.345 178.054 176.600 0.182 0.000 1.012 90 E CA 2.382 58.885 56.400 0.172 0.000 0.812 90 E CB 0.044 29.816 29.700 0.119 0.000 0.743 90 E HN 0.703 nan 8.360 nan 0.000 0.453 91 E N 0.400 120.696 120.200 0.161 0.000 2.489 91 E HA 0.114 4.464 4.350 0.001 0.000 0.193 91 E C -0.182 176.502 176.600 0.140 0.000 1.057 91 E CA 0.505 56.981 56.400 0.128 0.000 0.866 91 E CB -0.003 29.756 29.700 0.097 0.000 0.916 91 E HN 0.280 nan 8.360 nan 0.000 0.500 92 A N 1.704 124.633 122.820 0.181 0.000 2.328 92 A HA 0.263 4.583 4.320 0.001 0.000 0.284 92 A C -0.094 177.610 177.584 0.200 0.000 1.160 92 A CA -0.518 51.617 52.037 0.163 0.000 0.818 92 A CB -0.016 19.082 19.000 0.163 0.000 1.087 92 A HN 0.216 nan 8.150 nan 0.000 0.504 93 N N 2.042 120.830 118.700 0.148 0.000 2.357 93 N HA -0.047 4.693 4.740 0.001 0.000 0.257 93 N C -0.318 175.290 175.510 0.164 0.000 1.250 93 N CA 0.505 53.639 53.050 0.141 0.000 0.862 93 N CB 0.478 39.010 38.487 0.075 0.000 1.066 93 N HN 0.645 nan 8.380 nan 0.000 0.468 94 D N 3.761 124.282 120.400 0.203 0.000 2.317 94 D HA 0.070 4.711 4.640 0.001 0.000 0.252 94 D C 0.213 176.450 176.300 -0.105 0.000 1.174 94 D CA 0.055 54.159 54.000 0.172 0.000 0.866 94 D CB 0.623 41.604 40.800 0.300 0.000 1.127 94 D HN 0.548 nan 8.370 nan 0.000 0.467 95 L N 4.508 125.485 121.223 -0.410 0.000 2.906 95 L HA 0.136 4.476 4.340 0.001 0.000 0.255 95 L C 2.386 178.856 176.870 -0.665 0.000 1.166 95 L CA -0.342 54.256 54.840 -0.403 0.000 0.977 95 L CB 0.162 42.139 42.059 -0.136 0.000 1.313 95 L HN 0.389 nan 8.230 nan 0.000 0.549 96 R N 0.106 119.940 120.500 -1.109 0.000 2.117 96 R HA -0.191 4.149 4.340 0.001 0.000 0.243 96 R C 1.698 177.821 176.300 -0.294 0.000 1.143 96 R CA 1.419 57.084 56.100 -0.725 0.000 0.968 96 R CB -0.347 29.666 30.300 -0.478 0.000 0.863 96 R HN 0.234 nan 8.270 nan 0.000 0.444 97 M N 0.714 120.176 119.600 -0.230 0.000 2.319 97 M HA -0.033 4.447 4.480 0.001 0.000 0.265 97 M C 1.540 177.780 176.300 -0.099 0.000 1.068 97 M CA 1.482 56.707 55.300 -0.126 0.000 1.118 97 M CB -0.476 32.067 32.600 -0.096 0.000 1.395 97 M HN 0.165 nan 8.290 nan 0.000 0.435 98 Q N 0.119 119.851 119.800 -0.114 0.000 2.425 98 Q HA 0.058 4.398 4.340 0.001 0.000 0.204 98 Q C 0.412 176.380 176.000 -0.053 0.000 0.933 98 Q CA 0.317 56.078 55.803 -0.071 0.000 0.939 98 Q CB 0.219 28.920 28.738 -0.062 0.000 1.044 98 Q HN 0.428 nan 8.270 nan 0.000 0.513 99 V N -3.241 116.633 119.914 -0.067 0.000 2.467 99 V HA 0.361 4.482 4.120 0.001 0.000 0.260 99 V C -2.306 173.778 176.094 -0.017 0.000 0.963 99 V CA -1.493 60.794 62.300 -0.022 0.000 0.856 99 V CB 1.114 32.952 31.823 0.025 0.000 1.087 99 V HN -0.083 nan 8.190 nan 0.000 0.467 100 P HA -0.098 nan 4.420 nan 0.000 0.218 100 P C 1.627 178.926 177.300 -0.001 0.000 1.149 100 P CA 2.076 65.165 63.100 -0.017 0.000 0.817 100 P CB 0.370 32.058 31.700 -0.020 0.000 0.785 101 A N 0.373 123.196 122.820 0.005 0.000 2.015 101 A HA -0.007 4.314 4.320 0.001 0.000 0.219 101 A C 1.391 178.990 177.584 0.025 0.000 1.163 101 A CA 1.008 53.051 52.037 0.010 0.000 0.646 101 A CB -1.113 17.890 19.000 0.005 0.000 0.806 101 A HN 0.245 nan 8.150 nan 0.000 0.448 102 V N -0.147 119.795 119.914 0.046 0.000 2.539 102 V HA 0.409 4.529 4.120 0.001 0.000 0.292 102 V C -0.530 175.609 176.094 0.074 0.000 1.045 102 V CA -0.827 61.518 62.300 0.076 0.000 0.945 102 V CB 1.220 33.116 31.823 0.122 0.000 0.993 102 V HN 0.435 nan 8.190 nan 0.000 0.464 103 E N 5.244 125.480 120.200 0.059 0.000 2.003 103 E HA 0.198 4.548 4.350 0.001 0.000 0.279 103 E C -1.371 175.223 176.600 -0.010 0.000 1.132 103 E CA 0.055 56.462 56.400 0.011 0.000 0.888 103 E CB 0.541 30.263 29.700 0.037 0.000 1.056 103 E HN 0.730 nan 8.360 nan 0.000 0.399 104 Y N 3.941 124.124 120.300 -0.194 0.000 2.328 104 Y HA 0.184 4.734 4.550 0.001 0.000 0.337 104 Y C -0.402 175.322 175.900 -0.293 0.000 1.008 104 Y CA -0.544 57.469 58.100 -0.145 0.000 1.129 104 Y CB 0.643 39.062 38.460 -0.069 0.000 1.185 104 Y HN 0.459 nan 8.280 nan 0.000 0.476 105 H N 5.058 123.996 119.070 -0.220 0.000 2.524 105 H HA 0.272 4.828 4.556 0.001 0.000 0.353 105 H C -1.275 173.976 175.328 -0.129 0.000 1.136 105 H CA -0.803 55.217 56.048 -0.047 0.000 1.193 105 H CB 1.906 31.664 29.762 -0.007 0.000 1.558 105 H HN 0.772 nan 8.280 nan 0.000 0.515 106 H N 2.448 121.583 119.070 0.108 0.000 2.970 106 H HA 0.237 4.794 4.556 0.001 0.000 0.315 106 H C -1.286 174.033 175.328 -0.015 0.000 0.992 106 H CA -0.458 55.617 56.048 0.045 0.000 1.363 106 H CB 0.638 30.490 29.762 0.151 0.000 1.532 106 H HN 0.528 nan 8.280 nan 0.000 0.514 107 Y N 3.467 123.762 120.300 -0.009 0.000 2.328 107 Y HA 0.277 4.827 4.550 0.001 0.000 0.337 107 Y C 0.490 176.316 175.900 -0.123 0.000 1.008 107 Y CA -0.868 57.119 58.100 -0.188 0.000 1.129 107 Y CB 1.128 39.255 38.460 -0.555 0.000 1.185 107 Y HN 0.491 nan 8.280 nan 0.000 0.476 108 R N 3.594 124.123 120.500 0.049 0.000 4.071 108 R HA 0.088 4.429 4.340 0.001 0.000 0.220 108 R C -1.435 175.039 176.300 0.289 0.000 1.614 108 R CA -0.461 55.695 56.100 0.094 0.000 1.505 108 R CB 0.039 30.312 30.300 -0.045 0.000 1.384 108 R HN 0.480 nan 8.270 nan 0.000 0.758 109 W N 1.798 123.157 121.300 0.099 0.000 2.345 109 W HA 0.196 4.857 4.660 0.001 0.000 0.308 109 W C 0.667 177.222 176.519 0.061 0.000 1.273 109 W CA -0.932 56.453 57.345 0.066 0.000 1.243 109 W CB 0.060 29.552 29.460 0.053 0.000 1.260 109 W HN 0.313 nan 8.180 nan 0.000 0.509 110 E N 0.134 120.476 120.200 0.237 0.000 2.312 110 E HA 0.016 4.367 4.350 0.001 0.000 0.259 110 E C 1.383 178.065 176.600 0.136 0.000 1.122 110 E CA -0.380 56.123 56.400 0.171 0.000 0.922 110 E CB 0.687 30.463 29.700 0.127 0.000 1.109 110 E HN 0.540 nan 8.360 nan 0.000 0.442 111 H N 0.978 120.092 119.070 0.072 0.000 2.431 111 H HA -0.184 4.373 4.556 0.001 0.000 0.297 111 H C 0.559 175.894 175.328 0.012 0.000 1.115 111 H CA 2.402 58.478 56.048 0.047 0.000 1.277 111 H CB 0.163 29.950 29.762 0.042 0.000 1.372 111 H HN 0.487 nan 8.280 nan 0.000 0.516 112 D N -0.728 119.401 120.400 -0.452 0.000 2.501 112 D HA 0.148 4.788 4.640 0.001 0.000 0.224 112 D C -0.065 176.094 176.300 -0.236 0.000 1.202 112 D CA -0.331 53.380 54.000 -0.482 0.000 0.829 112 D CB -0.244 40.330 40.800 -0.377 0.000 1.023 112 D HN 0.207 nan 8.370 nan 0.000 0.499 113 S N 0.715 116.296 115.700 -0.198 0.000 2.576 113 S HA 0.084 4.554 4.470 0.001 0.000 0.272 113 S C 0.345 174.795 174.600 -0.250 0.000 1.352 113 S CA -0.312 57.779 58.200 -0.183 0.000 1.021 113 S CB 0.671 63.763 63.200 -0.181 0.000 0.887 113 S HN 0.158 nan 8.310 nan 0.000 0.542 114 Q N 1.864 121.554 119.800 -0.183 0.000 2.390 114 Q HA 0.249 4.589 4.340 0.001 0.000 0.249 114 Q C 0.760 176.631 176.000 -0.214 0.000 0.996 114 Q CA -0.083 55.615 55.803 -0.174 0.000 0.899 114 Q CB 0.575 29.260 28.738 -0.088 0.000 1.216 114 Q HN 0.767 nan 8.270 nan 0.000 0.465 115 I N -1.488 118.874 120.570 -0.347 0.000 3.793 115 I HA 0.165 4.335 4.170 0.001 0.000 0.315 115 I C 1.524 177.538 176.117 -0.173 0.000 1.275 115 I CA 0.212 61.256 61.300 -0.426 0.000 1.214 115 I CB 0.126 37.547 38.000 -0.965 0.000 1.018 115 I HN 0.350 nan 8.210 nan 0.000 0.439 116 A N 2.388 125.149 122.820 -0.098 0.000 1.948 116 A HA -0.127 4.193 4.320 0.001 0.000 0.220 116 A C 2.277 179.893 177.584 0.053 0.000 1.177 116 A CA 1.871 53.909 52.037 0.002 0.000 0.636 116 A CB -0.760 18.266 19.000 0.043 0.000 0.815 116 A HN 0.602 nan 8.150 nan 0.000 0.449 117 L N -1.183 120.077 121.223 0.062 0.000 2.209 117 L HA -0.041 4.300 4.340 0.001 0.000 0.207 117 L C 1.639 178.594 176.870 0.141 0.000 1.094 117 L CA 0.781 55.684 54.840 0.104 0.000 0.790 117 L CB -0.424 41.694 42.059 0.099 0.000 0.932 117 L HN 0.212 nan 8.230 nan 0.000 0.447 118 D N 0.299 120.807 120.400 0.180 0.000 2.194 118 D HA -0.077 4.564 4.640 0.001 0.000 0.204 118 D C 2.424 178.765 176.300 0.067 0.000 0.964 118 D CA 0.816 54.977 54.000 0.268 0.000 0.846 118 D CB -0.001 41.133 40.800 0.556 0.000 0.962 118 D HN 0.205 nan 8.370 nan 0.000 0.490 119 L N 0.844 122.027 121.223 -0.068 0.000 2.013 119 L HA -0.163 4.177 4.340 0.001 0.000 0.212 119 L C -0.449 176.284 176.870 -0.229 0.000 1.073 119 L CA 1.533 56.157 54.840 -0.359 0.000 0.753 119 L CB -1.572 39.878 42.059 -1.015 0.000 0.890 119 L HN 0.088 nan 8.230 nan 0.000 0.432 120 P HA -0.093 nan 4.420 nan 0.000 0.216 120 P C 1.675 179.066 177.300 0.153 0.000 1.153 120 P CA 1.378 64.611 63.100 0.220 0.000 0.848 120 P CB 0.045 31.904 31.700 0.265 0.000 0.787 121 S N -0.387 115.374 115.700 0.102 0.000 2.368 121 S HA -0.080 4.390 4.470 0.001 0.000 0.224 121 S C 1.944 176.535 174.600 -0.015 0.000 1.029 121 S CA 1.038 59.291 58.200 0.088 0.000 0.988 121 S CB -1.266 62.027 63.200 0.155 0.000 0.838 121 S HN 0.089 nan 8.310 nan 0.000 0.462 122 L N 1.565 122.702 121.223 -0.144 0.000 2.044 122 L HA -0.088 4.253 4.340 0.001 0.000 0.205 122 L C 2.986 179.770 176.870 -0.143 0.000 1.075 122 L CA 1.563 56.214 54.840 -0.315 0.000 0.747 122 L CB -1.073 40.678 42.059 -0.514 0.000 0.903 122 L HN 0.480 nan 8.230 nan 0.000 0.435 123 T N -4.591 109.976 114.554 0.022 0.000 2.929 123 T HA -0.104 4.246 4.350 0.001 0.000 0.271 123 T C 1.879 176.752 174.700 0.288 0.000 1.085 123 T CA 1.336 63.595 62.100 0.265 0.000 1.125 123 T CB -0.187 68.975 68.868 0.490 0.000 0.874 123 T HN 0.152 nan 8.240 nan 0.000 0.494 124 S N 1.110 116.928 115.700 0.196 0.000 2.395 124 S HA 0.228 4.699 4.470 0.001 0.000 0.225 124 S C 1.899 176.508 174.600 0.015 0.000 1.027 124 S CA 0.452 58.746 58.200 0.157 0.000 0.965 124 S CB -0.357 62.950 63.200 0.178 0.000 0.812 124 S HN 0.465 nan 8.310 nan 0.000 0.482 125 I N 1.522 122.048 120.570 -0.072 0.000 2.208 125 I HA -0.211 3.959 4.170 0.001 0.000 0.245 125 I C 1.943 177.950 176.117 -0.183 0.000 1.097 125 I CA 1.265 62.464 61.300 -0.169 0.000 1.363 125 I CB -0.363 37.405 38.000 -0.387 0.000 1.051 125 I HN 0.253 nan 8.210 nan 0.000 0.413 126 I N -0.292 120.150 120.570 -0.212 0.000 2.163 126 I HA -0.324 3.847 4.170 0.001 0.000 0.240 126 I C 2.687 178.632 176.117 -0.287 0.000 1.081 126 I CA 1.559 62.674 61.300 -0.308 0.000 1.353 126 I CB -0.611 37.101 38.000 -0.480 0.000 1.054 126 I HN 0.246 nan 8.210 nan 0.000 0.407 127 H N 1.297 120.163 119.070 -0.340 0.000 2.352 127 H HA -0.156 4.400 4.556 0.001 0.000 0.299 127 H C 2.128 177.328 175.328 -0.213 0.000 1.097 127 H CA 1.780 57.601 56.048 -0.378 0.000 1.311 127 H CB -0.061 29.135 29.762 -0.943 0.000 1.377 127 H HN 0.303 nan 8.280 nan 0.000 0.504 128 A N 0.736 123.418 122.820 -0.229 0.000 1.902 128 A HA -0.074 4.246 4.320 0.001 0.000 0.217 128 A C 2.630 180.105 177.584 -0.183 0.000 1.181 128 A CA 1.774 53.693 52.037 -0.198 0.000 0.623 128 A CB -1.338 17.622 19.000 -0.067 0.000 0.818 128 A HN 0.628 nan 8.150 nan 0.000 0.443 129 A N -0.252 122.475 122.820 -0.154 0.000 1.933 129 A HA -0.090 4.231 4.320 0.001 0.000 0.218 129 A C 2.425 179.938 177.584 -0.119 0.000 1.175 129 A CA 2.455 54.425 52.037 -0.111 0.000 0.628 129 A CB -1.348 17.594 19.000 -0.097 0.000 0.814 129 A HN 0.765 nan 8.150 nan 0.000 0.444 130 T N -3.344 111.110 114.554 -0.167 0.000 2.867 130 T HA -0.113 4.237 4.350 0.001 0.000 0.268 130 T C 1.765 176.385 174.700 -0.133 0.000 1.057 130 T CA 1.938 63.965 62.100 -0.121 0.000 1.136 130 T CB -0.958 67.862 68.868 -0.080 0.000 0.874 130 T HN 0.309 nan 8.240 nan 0.000 0.466 131 T N 2.006 116.418 114.554 -0.237 0.000 2.788 131 T HA -0.007 4.343 4.350 0.001 0.000 0.268 131 T C 1.678 176.318 174.700 -0.101 0.000 1.044 131 T CA 1.175 63.159 62.100 -0.194 0.000 1.139 131 T CB -0.243 68.462 68.868 -0.271 0.000 0.867 131 T HN 0.505 nan 8.240 nan 0.000 0.454 132 K N 0.486 120.833 120.400 -0.090 0.000 2.458 132 K HA 0.236 4.557 4.320 0.001 0.000 0.194 132 K C 0.262 176.842 176.600 -0.034 0.000 1.024 132 K CA -0.115 56.142 56.287 -0.050 0.000 1.108 132 K CB 0.211 32.687 32.500 -0.040 0.000 0.846 132 K HN 0.177 nan 8.250 nan 0.000 0.518 133 R N 1.008 121.486 120.500 -0.036 0.000 3.525 133 R HA -0.184 4.157 4.340 0.001 0.000 0.276 133 R C -0.935 175.363 176.300 -0.004 0.000 1.116 133 R CA 0.641 56.733 56.100 -0.015 0.000 0.745 133 R CB -2.026 28.269 30.300 -0.008 0.000 1.185 133 R HN 0.395 nan 8.270 nan 0.000 0.454 134 E N 0.862 121.058 120.200 -0.007 0.000 2.283 134 E HA 0.249 4.600 4.350 0.001 0.000 0.271 134 E C -0.165 176.461 176.600 0.043 0.000 1.031 134 E CA -0.773 55.633 56.400 0.009 0.000 0.868 134 E CB 0.967 30.669 29.700 0.003 0.000 1.094 134 E HN -0.007 nan 8.360 nan 0.000 0.401 135 K N 2.377 122.815 120.400 0.063 0.000 2.312 135 K HA 0.282 4.603 4.320 0.001 0.000 0.287 135 K C -0.535 176.212 176.600 0.245 0.000 1.062 135 K CA -0.043 56.329 56.287 0.141 0.000 0.934 135 K CB 0.344 32.837 32.500 -0.012 0.000 1.027 135 K HN 0.346 nan 8.250 nan 0.000 0.478 136 I N 4.284 124.997 120.570 0.239 0.000 2.406 136 I HA 0.236 4.406 4.170 0.001 0.000 0.290 136 I C -0.613 175.457 176.117 -0.079 0.000 0.999 136 I CA -1.074 60.263 61.300 0.062 0.000 1.124 136 I CB 1.371 39.347 38.000 -0.040 0.000 1.289 136 I HN 0.277 nan 8.210 nan 0.000 0.441 137 L N 7.937 128.897 121.223 -0.440 0.000 2.307 137 L HA 0.609 4.950 4.340 0.001 0.000 0.284 137 L C -0.794 175.883 176.870 -0.321 0.000 1.023 137 L CA -0.233 54.221 54.840 -0.644 0.000 0.810 137 L CB 1.046 42.337 42.059 -1.279 0.000 1.231 137 L HN 0.343 nan 8.230 nan 0.000 0.423 138 I N 4.967 125.410 120.570 -0.211 0.000 2.406 138 I HA 0.437 4.608 4.170 0.001 0.000 0.290 138 I C -0.716 175.353 176.117 -0.081 0.000 0.999 138 I CA -0.487 60.702 61.300 -0.185 0.000 1.124 138 I CB 1.229 39.134 38.000 -0.159 0.000 1.289 138 I HN 0.852 nan 8.210 nan 0.000 0.441 139 H N 3.900 122.866 119.070 -0.172 0.000 3.012 139 H HA 0.728 5.285 4.556 0.001 0.000 0.367 139 H C -0.501 174.768 175.328 -0.098 0.000 1.211 139 H CA -0.724 55.260 56.048 -0.107 0.000 1.139 139 H CB 1.644 31.351 29.762 -0.091 0.000 1.838 139 H HN 0.730 nan 8.280 nan 0.000 0.550 140 C N 1.545 120.864 119.300 0.032 0.000 3.517 140 C HA 0.495 4.955 4.460 0.001 0.000 0.182 140 C C 1.493 176.573 174.990 0.150 0.000 2.949 140 C CA 0.328 59.356 59.018 0.017 0.000 1.929 140 C CB 0.677 28.454 27.740 0.061 0.000 3.369 140 C HN 0.951 nan 8.230 nan 0.000 0.431 141 Q N -0.104 119.760 119.800 0.106 0.000 2.263 141 Q HA 0.180 4.520 4.340 0.001 0.000 0.196 141 Q C 1.777 177.805 176.000 0.047 0.000 0.965 141 Q CA 2.233 58.086 55.803 0.084 0.000 0.851 141 Q CB -0.558 28.227 28.738 0.078 0.000 0.948 141 Q HN 0.833 nan 8.270 nan 0.000 0.516 142 C N -0.877 118.458 119.300 0.057 0.000 2.674 142 C HA 0.583 5.044 4.460 0.001 0.000 0.276 142 C C 1.402 176.436 174.990 0.073 0.000 1.300 142 C CA 0.260 59.301 59.018 0.039 0.000 1.732 142 C CB -0.149 27.612 27.740 0.035 0.000 2.076 142 C HN 0.778 nan 8.230 nan 0.000 0.548 143 G N 0.616 109.496 108.800 0.133 0.000 2.134 143 G HA2 -0.185 3.775 3.960 0.001 0.000 0.209 143 G HA3 -0.185 3.775 3.960 0.001 0.000 0.209 143 G C 0.387 175.429 174.900 0.236 0.000 0.993 143 G CA 0.380 45.641 45.100 0.268 0.000 0.669 143 G HN 0.465 nan 8.290 nan 0.000 0.519 144 L N -0.809 120.502 121.223 0.147 0.000 2.526 144 L HA 0.378 4.719 4.340 0.001 0.000 0.210 144 L C 2.339 179.287 176.870 0.130 0.000 1.048 144 L CA 1.223 56.136 54.840 0.122 0.000 0.852 144 L CB 0.094 42.201 42.059 0.080 0.000 1.128 144 L HN 0.270 nan 8.230 nan 0.000 0.482 145 S N -0.495 115.282 115.700 0.130 0.000 3.066 145 S HA 0.117 4.588 4.470 0.001 0.000 0.235 145 S C 1.938 176.628 174.600 0.149 0.000 0.995 145 S CA -0.077 58.201 58.200 0.130 0.000 0.835 145 S CB 0.206 63.480 63.200 0.124 0.000 0.814 145 S HN 0.106 nan 8.310 nan 0.000 0.594 146 R N 1.199 121.806 120.500 0.178 0.000 2.075 146 R HA 0.063 4.403 4.340 0.001 0.000 0.226 146 R C 2.546 178.993 176.300 0.245 0.000 1.114 146 R CA 1.731 57.996 56.100 0.274 0.000 0.972 146 R CB -0.276 30.238 30.300 0.357 0.000 0.869 146 R HN 0.518 nan 8.270 nan 0.000 0.437 147 S N 0.829 116.604 115.700 0.125 0.000 2.387 147 S HA -0.035 4.436 4.470 0.001 0.000 0.226 147 S C 2.200 176.849 174.600 0.082 0.000 1.026 147 S CA 0.801 59.031 58.200 0.051 0.000 0.972 147 S CB -0.169 63.031 63.200 0.000 0.000 0.814 147 S HN 0.360 nan 8.310 nan 0.000 0.477 148 A N 2.184 125.073 122.820 0.115 0.000 1.908 148 A HA -0.091 4.229 4.320 0.001 0.000 0.218 148 A C 2.389 180.055 177.584 0.137 0.000 1.181 148 A CA 2.112 54.222 52.037 0.122 0.000 0.627 148 A CB -1.648 17.436 19.000 0.139 0.000 0.818 148 A HN 0.499 nan 8.150 nan 0.000 0.445 149 T N 0.140 114.784 114.554 0.150 0.000 2.684 149 T HA -0.168 4.182 4.350 0.001 0.000 0.267 149 T C 1.850 176.635 174.700 0.141 0.000 1.036 149 T CA 1.618 63.799 62.100 0.134 0.000 1.148 149 T CB -0.424 68.506 68.868 0.104 0.000 0.863 149 T HN 0.359 nan 8.240 nan 0.000 0.436 150 L N 0.938 122.279 121.223 0.198 0.000 2.017 150 L HA 0.037 4.378 4.340 0.001 0.000 0.208 150 L C 2.152 179.088 176.870 0.110 0.000 1.073 150 L CA 1.549 56.471 54.840 0.137 0.000 0.745 150 L CB -0.662 41.405 42.059 0.014 0.000 0.894 150 L HN 0.275 nan 8.230 nan 0.000 0.432 151 I N -0.812 119.825 120.570 0.112 0.000 2.226 151 I HA -0.312 3.859 4.170 0.001 0.000 0.245 151 I C 2.414 178.672 176.117 0.236 0.000 1.100 151 I CA 1.499 62.897 61.300 0.164 0.000 1.374 151 I CB -0.253 37.808 38.000 0.101 0.000 1.057 151 I HN 0.239 nan 8.210 nan 0.000 0.413 152 I N 0.738 121.417 120.570 0.183 0.000 2.208 152 I HA -0.312 3.858 4.170 0.001 0.000 0.245 152 I C 2.743 178.990 176.117 0.217 0.000 1.097 152 I CA 1.416 62.831 61.300 0.192 0.000 1.363 152 I CB -0.418 37.694 38.000 0.185 0.000 1.051 152 I HN 0.198 nan 8.210 nan 0.000 0.413 153 A N 0.011 122.936 122.820 0.174 0.000 1.930 153 A HA -0.269 4.051 4.320 0.001 0.000 0.217 153 A C 2.269 180.051 177.584 0.331 0.000 1.175 153 A CA 1.462 53.587 52.037 0.147 0.000 0.627 153 A CB -0.954 17.887 19.000 -0.266 0.000 0.815 153 A HN 0.537 nan 8.150 nan 0.000 0.443 154 Y N 0.784 121.202 120.300 0.198 0.000 2.097 154 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 154 Y C 1.939 178.051 175.900 0.353 0.000 1.152 154 Y CA 1.921 60.196 58.100 0.292 0.000 1.136 154 Y CB -0.446 38.126 38.460 0.186 0.000 0.975 154 Y HN 0.253 nan 8.280 nan 0.000 0.498 155 I N -0.035 120.596 120.570 0.101 0.000 2.264 155 I HA -0.400 3.770 4.170 0.001 0.000 0.248 155 I C 2.549 178.715 176.117 0.081 0.000 1.111 155 I CA 1.876 63.227 61.300 0.084 0.000 1.382 155 I CB -0.457 37.647 38.000 0.173 0.000 1.060 155 I HN 0.348 nan 8.210 nan 0.000 0.418 156 M N 0.139 119.828 119.600 0.147 0.000 2.080 156 M HA -0.258 4.223 4.480 0.001 0.000 0.260 156 M C 2.447 178.746 176.300 -0.001 0.000 1.068 156 M CA 1.934 57.311 55.300 0.128 0.000 1.109 156 M CB -0.356 32.396 32.600 0.253 0.000 1.342 156 M HN 0.116 nan 8.290 nan 0.000 0.405 157 K N -0.397 120.003 120.400 -0.001 0.000 2.021 157 K HA -0.129 4.191 4.320 0.001 0.000 0.205 157 K C 1.536 177.863 176.600 -0.455 0.000 1.047 157 K CA 1.391 57.510 56.287 -0.280 0.000 0.943 157 K CB -0.039 32.290 32.500 -0.285 0.000 0.725 157 K HN 0.228 nan 8.250 nan 0.000 0.439 158 Y N -0.589 119.515 120.300 -0.327 0.000 2.546 158 Y HA 0.009 4.559 4.550 0.001 0.000 0.287 158 Y C 1.363 176.899 175.900 -0.608 0.000 1.158 158 Y CA 0.617 58.412 58.100 -0.508 0.000 1.307 158 Y CB 0.411 38.474 38.460 -0.661 0.000 1.036 158 Y HN 0.228 nan 8.280 nan 0.000 0.532 159 H N -1.029 117.972 119.070 -0.115 0.000 3.058 159 H HA 0.130 4.686 4.556 0.001 0.000 0.266 159 H C 0.281 175.572 175.328 -0.061 0.000 1.135 159 H CA 0.008 56.019 56.048 -0.062 0.000 1.174 159 H CB 0.140 29.872 29.762 -0.049 0.000 1.581 159 H HN 0.302 nan 8.280 nan 0.000 0.553 160 N N 1.419 120.105 118.700 -0.023 0.000 2.714 160 N HA -0.189 4.551 4.740 0.001 0.000 0.253 160 N C -1.091 174.424 175.510 0.008 0.000 1.024 160 N CA 0.028 53.050 53.050 -0.046 0.000 0.726 160 N CB -0.922 37.528 38.487 -0.061 0.000 0.908 160 N HN 0.280 nan 8.380 nan 0.000 0.542 161 L N 1.058 122.305 121.223 0.040 0.000 2.333 161 L HA 0.423 4.763 4.340 0.001 0.000 0.269 161 L C 0.986 177.906 176.870 0.084 0.000 1.010 161 L CA -0.794 54.098 54.840 0.087 0.000 0.818 161 L CB 1.813 43.940 42.059 0.114 0.000 1.306 161 L HN 0.290 nan 8.230 nan 0.000 0.430 162 S N 0.878 116.645 115.700 0.111 0.000 2.596 162 S HA 0.067 4.538 4.470 0.001 0.000 0.260 162 S C 0.857 175.496 174.600 0.064 0.000 1.336 162 S CA -0.531 57.698 58.200 0.049 0.000 0.993 162 S CB 0.794 63.988 63.200 -0.010 0.000 0.923 162 S HN 0.576 nan 8.310 nan 0.000 0.567 163 L N 0.942 122.190 121.223 0.041 0.000 2.012 163 L HA -0.065 4.275 4.340 0.001 0.000 0.210 163 L C 2.734 179.646 176.870 0.070 0.000 1.073 163 L CA 2.064 56.945 54.840 0.068 0.000 0.748 163 L CB -1.069 41.009 42.059 0.032 0.000 0.891 163 L HN 0.923 nan 8.230 nan 0.000 0.431 164 R N -1.597 118.893 120.500 -0.017 0.000 2.082 164 R HA -0.218 4.122 4.340 0.001 0.000 0.234 164 R C 2.424 178.747 176.300 0.040 0.000 1.136 164 R CA 1.914 57.990 56.100 -0.040 0.000 0.935 164 R CB -0.456 29.729 30.300 -0.192 0.000 0.842 164 R HN 0.535 nan 8.270 nan 0.000 0.430 165 H N -0.189 118.927 119.070 0.076 0.000 2.353 165 H HA -0.038 4.518 4.556 0.001 0.000 0.300 165 H C 2.371 177.736 175.328 0.062 0.000 1.090 165 H CA 1.806 57.889 56.048 0.057 0.000 1.327 165 H CB -0.329 29.451 29.762 0.031 0.000 1.383 165 H HN 0.254 nan 8.280 nan 0.000 0.508 166 S N 0.441 116.262 115.700 0.201 0.000 2.348 166 S HA -0.192 4.278 4.470 0.001 0.000 0.221 166 S C 2.077 176.764 174.600 0.145 0.000 1.033 166 S CA 1.275 59.567 58.200 0.155 0.000 1.010 166 S CB -0.633 62.665 63.200 0.164 0.000 0.891 166 S HN 0.491 nan 8.310 nan 0.000 0.442 167 Y N 2.794 123.132 120.300 0.063 0.000 2.128 167 Y HA -0.242 4.308 4.550 0.001 0.000 0.284 167 Y C 1.862 177.790 175.900 0.047 0.000 1.154 167 Y CA 1.916 60.044 58.100 0.047 0.000 1.149 167 Y CB -0.582 37.891 38.460 0.021 0.000 0.976 167 Y HN 0.150 nan 8.280 nan 0.000 0.505 168 D N 0.235 120.669 120.400 0.056 0.000 2.123 168 D HA -0.204 4.436 4.640 0.001 0.000 0.196 168 D C 2.345 178.599 176.300 -0.077 0.000 0.992 168 D CA 1.734 55.723 54.000 -0.019 0.000 0.833 168 D CB -0.523 40.349 40.800 0.120 0.000 0.954 168 D HN 0.420 nan 8.370 nan 0.000 0.455 169 L N 0.264 121.472 121.223 -0.024 0.000 2.017 169 L HA -0.144 4.196 4.340 0.001 0.000 0.208 169 L C 2.606 179.432 176.870 -0.072 0.000 1.073 169 L CA 0.716 55.533 54.840 -0.037 0.000 0.745 169 L CB -0.335 41.712 42.059 -0.019 0.000 0.894 169 L HN 0.112 nan 8.230 nan 0.000 0.432 170 L N -0.262 120.906 121.223 -0.092 0.000 2.056 170 L HA -0.208 4.133 4.340 0.001 0.000 0.207 170 L C 2.810 179.588 176.870 -0.153 0.000 1.078 170 L CA 1.420 56.204 54.840 -0.094 0.000 0.749 170 L CB -0.368 41.654 42.059 -0.061 0.000 0.901 170 L HN 0.297 nan 8.230 nan 0.000 0.433 171 K N -0.214 119.994 120.400 -0.320 0.000 2.063 171 K HA -0.155 4.166 4.320 0.001 0.000 0.208 171 K C 2.082 178.595 176.600 -0.146 0.000 1.048 171 K CA 1.597 57.689 56.287 -0.325 0.000 0.928 171 K CB -0.070 32.077 32.500 -0.589 0.000 0.713 171 K HN 0.253 nan 8.250 nan 0.000 0.442 172 S N 0.407 116.038 115.700 -0.114 0.000 2.399 172 S HA -0.144 4.327 4.470 0.001 0.000 0.231 172 S C 1.922 176.500 174.600 -0.036 0.000 1.022 172 S CA 1.374 59.540 58.200 -0.057 0.000 0.983 172 S CB -0.075 63.099 63.200 -0.043 0.000 0.803 172 S HN 0.270 nan 8.310 nan 0.000 0.480 173 R N 1.592 122.070 120.500 -0.037 0.000 2.075 173 R HA 0.292 4.632 4.340 0.001 0.000 0.220 173 R C 0.408 176.718 176.300 0.017 0.000 1.118 173 R CA 1.073 57.163 56.100 -0.017 0.000 0.986 173 R CB -0.265 30.017 30.300 -0.030 0.000 0.884 173 R HN 0.191 nan 8.270 nan 0.000 0.439 174 A N 0.833 123.667 122.820 0.023 0.000 2.511 174 A HA 0.240 4.560 4.320 0.001 0.000 0.340 174 A C -0.295 177.319 177.584 0.050 0.000 1.396 174 A CA -0.457 51.637 52.037 0.095 0.000 0.887 174 A CB 0.563 19.649 19.000 0.143 0.000 1.145 174 A HN 0.368 nan 8.150 nan 0.000 0.497 175 D N 1.540 121.964 120.400 0.040 0.000 2.269 175 D HA -0.082 4.559 4.640 0.001 0.000 0.208 175 D C 1.529 177.836 176.300 0.011 0.000 0.963 175 D CA 1.335 55.340 54.000 0.008 0.000 0.864 175 D CB 0.386 41.190 40.800 0.006 0.000 0.936 175 D HN 0.301 nan 8.370 nan 0.000 0.505 176 K N -0.236 120.171 120.400 0.012 0.000 2.444 176 K HA 0.176 4.497 4.320 0.001 0.000 0.193 176 K C 0.937 177.560 176.600 0.039 0.000 1.024 176 K CA 0.025 56.308 56.287 -0.006 0.000 1.077 176 K CB -1.133 31.312 32.500 -0.092 0.000 0.833 176 K HN 0.501 nan 8.250 nan 0.000 0.517 177 I N -0.412 120.201 120.570 0.073 0.000 2.752 177 I HA 0.223 4.394 4.170 0.001 0.000 0.287 177 I C 0.116 176.314 176.117 0.136 0.000 1.188 177 I CA 0.180 61.545 61.300 0.110 0.000 1.427 177 I CB 0.299 38.359 38.000 0.099 0.000 1.365 177 I HN -0.062 nan 8.210 nan 0.000 0.585 178 N N 6.228 125.012 118.700 0.140 0.000 2.732 178 N HA 0.353 5.094 4.740 0.001 0.000 0.230 178 N C -2.898 172.677 175.510 0.109 0.000 1.487 178 N CA -1.320 51.806 53.050 0.126 0.000 0.765 178 N CB 0.846 39.383 38.487 0.084 0.000 1.384 178 N HN 0.439 nan 8.380 nan 0.000 0.530 179 P HA 0.081 nan 4.420 nan 0.000 0.268 179 P C 0.110 177.437 177.300 0.044 0.000 1.204 179 P CA 0.094 63.245 63.100 0.085 0.000 0.768 179 P CB 0.519 32.268 31.700 0.082 0.000 0.842 180 S N 2.487 118.221 115.700 0.056 0.000 2.563 180 S HA 0.024 4.494 4.470 0.001 0.000 0.284 180 S C 1.503 176.105 174.600 0.003 0.000 1.331 180 S CA -0.353 57.881 58.200 0.057 0.000 1.047 180 S CB -0.200 63.070 63.200 0.117 0.000 0.859 180 S HN 0.341 nan 8.310 nan 0.000 0.514 181 I N 2.763 123.333 120.570 0.001 0.000 2.248 181 I HA -0.142 4.029 4.170 0.001 0.000 0.248 181 I C 2.710 178.847 176.117 0.033 0.000 1.107 181 I CA 1.695 62.961 61.300 -0.057 0.000 1.373 181 I CB -1.076 36.923 38.000 -0.002 0.000 1.055 181 I HN 0.944 nan 8.210 nan 0.000 0.418 182 G N 0.701 109.562 108.800 0.102 0.000 2.469 182 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 182 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 182 G C 1.698 176.621 174.900 0.040 0.000 1.150 182 G CA 0.720 45.883 45.100 0.105 0.000 0.763 182 G HN 0.313 nan 8.290 nan 0.000 0.561 183 L N -0.393 120.810 121.223 -0.033 0.000 2.131 183 L HA 0.147 4.488 4.340 0.001 0.000 0.206 183 L C 2.746 179.581 176.870 -0.057 0.000 1.087 183 L CA 0.266 55.061 54.840 -0.076 0.000 0.767 183 L CB -0.173 41.838 42.059 -0.080 0.000 0.917 183 L HN 0.163 nan 8.230 nan 0.000 0.441 184 I N -1.090 119.427 120.570 -0.088 0.000 2.286 184 I HA -0.295 3.875 4.170 0.001 0.000 0.248 184 I C 2.131 178.163 176.117 -0.141 0.000 1.115 184 I CA 1.311 62.520 61.300 -0.152 0.000 1.392 184 I CB -0.153 37.682 38.000 -0.274 0.000 1.065 184 I HN 0.064 nan 8.210 nan 0.000 0.418 185 F N 0.867 120.788 119.950 -0.049 0.000 2.171 185 F HA -0.240 4.288 4.527 0.001 0.000 0.300 185 F C 2.579 178.361 175.800 -0.031 0.000 1.090 185 F CA 1.446 59.422 58.000 -0.040 0.000 1.293 185 F CB -0.706 38.267 39.000 -0.045 0.000 1.013 185 F HN 0.139 nan 8.300 nan 0.000 0.486 186 Q N -0.371 119.506 119.800 0.128 0.000 2.230 186 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 186 Q C 2.294 178.340 176.000 0.077 0.000 0.963 186 Q CA 0.927 56.762 55.803 0.053 0.000 0.866 186 Q CB -0.254 28.451 28.738 -0.056 0.000 0.931 186 Q HN 0.439 nan 8.270 nan 0.000 0.452 187 L N 0.044 121.305 121.223 0.064 0.000 2.141 187 L HA -0.147 4.193 4.340 0.001 0.000 0.209 187 L C 2.381 179.351 176.870 0.167 0.000 1.094 187 L CA 0.882 55.798 54.840 0.127 0.000 0.763 187 L CB -0.267 41.839 42.059 0.078 0.000 0.908 187 L HN 0.314 nan 8.230 nan 0.000 0.437 188 M N -0.858 118.805 119.600 0.105 0.000 2.117 188 M HA -0.219 4.261 4.480 0.001 0.000 0.262 188 M C 2.037 178.400 176.300 0.104 0.000 1.065 188 M CA 1.690 57.045 55.300 0.091 0.000 1.114 188 M CB -0.533 32.126 32.600 0.098 0.000 1.361 188 M HN 0.211 nan 8.290 nan 0.000 0.408 189 E N -0.235 120.043 120.200 0.130 0.000 2.077 189 E HA -0.229 4.122 4.350 0.001 0.000 0.193 189 E C 1.824 178.523 176.600 0.165 0.000 0.989 189 E CA 1.219 57.691 56.400 0.119 0.000 0.800 189 E CB -0.241 29.525 29.700 0.109 0.000 0.746 189 E HN 0.650 nan 8.360 nan 0.000 0.452 190 W N 1.942 123.238 121.300 -0.007 0.000 2.363 190 W HA -0.219 4.442 4.660 0.001 0.000 0.296 190 W C 1.872 178.381 176.519 -0.016 0.000 1.212 190 W CA 1.331 58.670 57.345 -0.010 0.000 1.260 190 W CB 0.092 29.550 29.460 -0.003 0.000 1.131 190 W HN 0.126 nan 8.180 nan 0.000 0.530 191 E N -0.005 120.197 120.200 0.002 0.000 2.106 191 E HA -0.195 4.155 4.350 0.001 0.000 0.192 191 E C 2.081 178.597 176.600 -0.140 0.000 0.984 191 E CA 1.509 57.839 56.400 -0.117 0.000 0.806 191 E CB -0.224 29.462 29.700 -0.023 0.000 0.750 191 E HN 0.049 nan 8.360 nan 0.000 0.458 192 V N 1.170 121.041 119.914 -0.072 0.000 2.343 192 V HA -0.273 3.848 4.120 0.001 0.000 0.247 192 V C 2.412 178.438 176.094 -0.114 0.000 1.051 192 V CA 1.787 64.046 62.300 -0.069 0.000 1.036 192 V CB -0.741 31.068 31.823 -0.023 0.000 0.654 192 V HN 0.421 nan 8.190 nan 0.000 0.451 193 A N -0.095 122.642 122.820 -0.140 0.000 1.883 193 A HA -0.176 4.144 4.320 0.001 0.000 0.217 193 A C 2.188 179.582 177.584 -0.317 0.000 1.186 193 A CA 1.917 53.838 52.037 -0.193 0.000 0.624 193 A CB -0.583 18.321 19.000 -0.160 0.000 0.822 193 A HN 0.513 nan 8.150 nan 0.000 0.444 194 L N -0.306 120.624 121.223 -0.489 0.000 2.201 194 L HA -0.130 4.210 4.340 0.001 0.000 0.212 194 L C 1.635 178.332 176.870 -0.290 0.000 1.105 194 L CA 0.928 55.472 54.840 -0.494 0.000 0.775 194 L CB -0.474 41.203 42.059 -0.637 0.000 0.913 194 L HN 0.387 nan 8.230 nan 0.000 0.440 195 N N 0.079 118.648 118.700 -0.218 0.000 2.353 195 N HA 0.054 4.795 4.740 0.001 0.000 0.185 195 N C 1.642 177.083 175.510 -0.114 0.000 1.098 195 N CA 0.797 53.761 53.050 -0.144 0.000 0.872 195 N CB 0.322 38.742 38.487 -0.111 0.000 0.970 195 N HN 0.197 nan 8.380 nan 0.000 0.467 196 A N 0.531 123.278 122.820 -0.121 0.000 2.239 196 A HA 0.264 4.585 4.320 0.001 0.000 0.209 196 A C 1.112 178.649 177.584 -0.078 0.000 1.171 196 A CA 1.324 53.308 52.037 -0.088 0.000 0.768 196 A CB -0.223 18.728 19.000 -0.082 0.000 0.790 196 A HN 0.356 nan 8.150 nan 0.000 0.478 197 K N 0.000 120.346 120.400 -0.089 0.000 2.780 197 K HA 0.000 4.321 4.320 0.001 0.000 0.191 197 K CA 0.000 nan 56.287 nan 0.000 0.838 197 K CB 0.000 nan 32.500 nan 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543