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 3clk_1_A DATA FIRST_RESID 61 DATA SEQUENCE SNVIAAVVSS VRTNFAQQIL DGIQEEAHKN GYNLIIVYXX XXXXXXXXHA DATA SEQUENCE LLTAIERPVX GILLLSIAXX XXNLQLLQSS XXPYCFLSXG XXDDRPFISS DATA SEQUENCE DDEDIGYQAT NLLINEGHRQ IGIAGIDQYP YTGRKRLAGY KKALKEANIA DATA SEQUENCE INQEWIKPGD YSYTSGEQAX KAFGKNTDLT GIIAASDXTA IGILNQASSF DATA SEQUENCE GIEVPKDLSI VSIDGTEXCK ITRPQLTSIS QDFFQXGVTG VQQIHQSVKX DATA SEQUENCE XXXXIVSQQF IPVNPVIRKS TARL 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.546 174.600 -0.091 0.000 1.055 61 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 61 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 62 N N 1.459 120.110 118.700 -0.081 0.000 2.610 62 N HA 0.400 5.138 4.740 -0.004 0.000 0.309 62 N C -0.835 174.595 175.510 -0.134 0.000 1.536 62 N CA -0.499 52.481 53.050 -0.116 0.000 0.954 62 N CB 1.485 39.983 38.487 0.019 0.000 1.310 62 N HN 0.371 nan 8.380 nan 0.000 0.502 63 V N 0.536 120.357 119.914 -0.154 0.000 2.540 63 V HA 0.565 4.683 4.120 -0.004 0.000 0.302 63 V C -0.927 175.073 176.094 -0.157 0.000 1.035 63 V CA -0.952 61.274 62.300 -0.123 0.000 0.873 63 V CB 1.427 33.201 31.823 -0.081 0.000 0.992 63 V HN 0.312 nan 8.190 nan 0.000 0.428 64 I N 6.152 126.643 120.570 -0.132 0.000 2.377 64 I HA 0.684 4.851 4.170 -0.004 0.000 0.293 64 I C 0.426 176.496 176.117 -0.079 0.000 0.987 64 I CA -0.508 60.722 61.300 -0.117 0.000 1.185 64 I CB 1.839 39.786 38.000 -0.089 0.000 1.341 64 I HN 0.750 nan 8.210 nan 0.000 0.455 65 A N 5.169 127.943 122.820 -0.076 0.000 2.305 65 A HA 0.850 5.168 4.320 -0.004 0.000 0.322 65 A C -0.357 177.185 177.584 -0.070 0.000 1.187 65 A CA -0.476 51.518 52.037 -0.072 0.000 0.825 65 A CB 1.045 20.002 19.000 -0.072 0.000 1.164 65 A HN 0.787 nan 8.150 nan 0.000 0.498 66 A N 2.263 125.038 122.820 -0.075 0.000 2.311 66 A HA 0.603 4.920 4.320 -0.004 0.000 0.306 66 A C -0.664 176.868 177.584 -0.087 0.000 1.189 66 A CA -0.415 51.577 52.037 -0.076 0.000 0.791 66 A CB 0.776 19.732 19.000 -0.073 0.000 1.172 66 A HN 0.969 nan 8.150 nan 0.000 0.481 67 V N 3.585 123.446 119.914 -0.089 0.000 2.383 67 V HA 0.518 4.635 4.120 -0.004 0.000 0.275 67 V C -0.043 176.023 176.094 -0.047 0.000 1.036 67 V CA -0.290 61.961 62.300 -0.083 0.000 0.889 67 V CB 0.895 32.647 31.823 -0.119 0.000 0.985 67 V HN 0.986 nan 8.190 nan 0.000 0.459 68 V N 2.287 122.193 119.914 -0.013 0.000 2.612 68 V HA 0.864 4.982 4.120 -0.004 0.000 0.301 68 V C -0.269 175.941 176.094 0.192 0.000 1.059 68 V CA -0.499 61.828 62.300 0.044 0.000 0.886 68 V CB 1.688 33.486 31.823 -0.043 0.000 1.007 68 V HN 0.838 nan 8.190 nan 0.000 0.426 69 S N 3.088 118.905 115.700 0.194 0.000 2.503 69 S HA 0.717 5.185 4.470 -0.004 0.000 0.301 69 S C 0.181 174.860 174.600 0.132 0.000 1.087 69 S CA 0.103 58.432 58.200 0.215 0.000 1.042 69 S CB 1.492 64.751 63.200 0.097 0.000 1.043 69 S HN 2.588 nan 8.310 nan 0.000 0.489 70 S N 1.152 116.822 115.700 -0.051 0.000 4.620 70 S HA -0.015 4.453 4.470 -0.004 0.000 0.552 70 S C 0.179 174.828 174.600 0.083 0.000 0.994 70 S CA -0.058 58.105 58.200 -0.061 0.000 0.991 70 S CB -2.161 60.960 63.200 -0.132 0.000 1.522 70 S HN 2.114 nan 8.310 nan 0.000 0.402 71 V N 1.031 121.015 119.914 0.118 0.000 2.841 71 V HA 0.716 4.834 4.120 -0.004 0.000 0.310 71 V C 0.582 176.761 176.094 0.142 0.000 1.090 71 V CA -1.300 61.105 62.300 0.176 0.000 0.930 71 V CB 2.078 34.054 31.823 0.256 0.000 1.014 71 V HN 0.778 nan 8.190 nan 0.000 0.425 72 R N 1.588 122.186 120.500 0.164 0.000 2.334 72 R HA 0.263 4.601 4.340 -0.004 0.000 0.220 72 R C 0.728 177.119 176.300 0.152 0.000 0.917 72 R CA 0.809 56.998 56.100 0.147 0.000 1.073 72 R CB -0.058 30.340 30.300 0.164 0.000 1.056 72 R HN 1.047 nan 8.270 nan 0.000 0.506 73 T N -2.387 112.268 114.554 0.168 0.000 2.742 73 T HA 0.211 4.559 4.350 -0.004 0.000 0.282 73 T C 0.514 175.264 174.700 0.083 0.000 1.025 73 T CA -0.864 61.327 62.100 0.152 0.000 1.020 73 T CB 1.306 70.293 68.868 0.199 0.000 1.317 73 T HN 0.051 nan 8.240 nan 0.000 0.538 74 N N 0.148 118.874 118.700 0.043 0.000 2.268 74 N HA 0.091 4.828 4.740 -0.004 0.000 0.204 74 N C 1.217 176.623 175.510 -0.174 0.000 1.124 74 N CA -0.364 52.654 53.050 -0.053 0.000 0.838 74 N CB -0.760 37.722 38.487 -0.009 0.000 0.994 74 N HN 0.710 nan 8.380 nan 0.000 0.489 75 F N 1.287 121.061 119.950 -0.293 0.000 2.095 75 F HA 0.050 4.575 4.527 -0.002 0.000 0.298 75 F C 2.150 177.624 175.800 -0.544 0.000 1.104 75 F CA 1.132 58.710 58.000 -0.703 0.000 1.232 75 F CB -0.746 37.783 39.000 -0.785 0.000 0.987 75 F HN 0.095 nan 8.300 nan 0.000 0.475 76 A N 0.780 122.553 122.820 -1.745 0.000 1.883 76 A HA -0.315 4.003 4.320 -0.004 0.000 0.217 76 A C 2.439 179.719 177.584 -0.507 0.000 1.186 76 A CA 2.074 53.389 52.037 -1.204 0.000 0.624 76 A CB -1.385 17.030 19.000 -0.976 0.000 0.822 76 A HN 0.716 nan 8.150 nan 0.000 0.444 77 Q N -1.004 118.575 119.800 -0.369 0.000 2.133 77 Q HA -0.302 4.036 4.340 -0.004 0.000 0.208 77 Q C 2.087 178.034 176.000 -0.088 0.000 0.991 77 Q CA 2.028 57.726 55.803 -0.176 0.000 0.867 77 Q CB -0.225 28.442 28.738 -0.119 0.000 0.911 77 Q HN 0.697 nan 8.270 nan 0.000 0.417 78 Q N 0.222 119.966 119.800 -0.094 0.000 2.084 78 Q HA -0.133 4.205 4.340 -0.004 0.000 0.202 78 Q C 2.217 178.306 176.000 0.148 0.000 0.978 78 Q CA 1.383 57.241 55.803 0.093 0.000 0.844 78 Q CB -0.312 28.522 28.738 0.160 0.000 0.898 78 Q HN 0.551 nan 8.270 nan 0.000 0.426 79 I N 0.482 121.073 120.570 0.035 0.000 2.353 79 I HA -0.233 3.935 4.170 -0.004 0.000 0.248 79 I C 2.317 178.414 176.117 -0.033 0.000 1.119 79 I CA 0.665 62.000 61.300 0.059 0.000 1.417 79 I CB -0.301 37.738 38.000 0.065 0.000 1.078 79 I HN 0.104 nan 8.210 nan 0.000 0.421 80 L N 0.345 121.527 121.223 -0.068 0.000 2.012 80 L HA -0.255 4.083 4.340 -0.004 0.000 0.210 80 L C 2.248 179.091 176.870 -0.044 0.000 1.073 80 L CA 1.345 56.144 54.840 -0.068 0.000 0.748 80 L CB -0.843 41.165 42.059 -0.085 0.000 0.891 80 L HN 0.299 nan 8.230 nan 0.000 0.431 81 D N 0.274 120.683 120.400 0.015 0.000 2.133 81 D HA -0.183 4.454 4.640 -0.004 0.000 0.195 81 D C 2.044 178.295 176.300 -0.082 0.000 0.997 81 D CA 1.773 55.833 54.000 0.100 0.000 0.840 81 D CB -0.308 40.671 40.800 0.299 0.000 0.947 81 D HN 0.427 nan 8.370 nan 0.000 0.452 82 G N 1.105 109.634 108.800 -0.451 0.000 2.433 82 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.216 82 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.216 82 G C 1.867 176.493 174.900 -0.457 0.000 1.186 82 G CA 0.429 44.865 45.100 -1.106 0.000 0.779 82 G HN 0.258 nan 8.290 nan 0.000 0.543 83 I N 0.063 120.497 120.570 -0.227 0.000 2.151 83 I HA -0.244 3.924 4.170 -0.004 0.000 0.243 83 I C 3.071 179.156 176.117 -0.054 0.000 1.080 83 I CA 1.186 62.425 61.300 -0.101 0.000 1.339 83 I CB -0.274 37.693 38.000 -0.055 0.000 1.039 83 I HN 0.142 nan 8.210 nan 0.000 0.409 84 Q N 0.613 120.390 119.800 -0.037 0.000 2.014 84 Q HA -0.293 4.044 4.340 -0.004 0.000 0.207 84 Q C 2.093 178.137 176.000 0.074 0.000 0.993 84 Q CA 2.031 57.852 55.803 0.031 0.000 0.850 84 Q CB -0.459 28.315 28.738 0.060 0.000 0.916 84 Q HN 0.549 nan 8.270 nan 0.000 0.417 85 E N 0.108 120.340 120.200 0.052 0.000 2.058 85 E HA -0.240 4.108 4.350 -0.004 0.000 0.194 85 E C 1.690 178.319 176.600 0.048 0.000 0.997 85 E CA 1.496 57.948 56.400 0.087 0.000 0.801 85 E CB 0.033 29.823 29.700 0.150 0.000 0.746 85 E HN 0.175 nan 8.360 nan 0.000 0.450 86 E N -0.203 119.984 120.200 -0.022 0.000 2.274 86 E HA -0.038 4.310 4.350 -0.004 0.000 0.194 86 E C 1.479 178.055 176.600 -0.041 0.000 0.996 86 E CA 0.965 57.342 56.400 -0.039 0.000 0.840 86 E CB -0.042 29.620 29.700 -0.062 0.000 0.772 86 E HN 0.363 nan 8.360 nan 0.000 0.491 87 A N -0.024 122.803 122.820 0.012 0.000 1.854 87 A HA -0.161 4.156 4.320 -0.004 0.000 0.214 87 A C 2.097 179.661 177.584 -0.033 0.000 1.192 87 A CA 1.406 53.465 52.037 0.037 0.000 0.611 87 A CB -0.838 18.215 19.000 0.089 0.000 0.832 87 A HN 0.344 nan 8.150 nan 0.000 0.442 88 H N 0.397 119.450 119.070 -0.028 0.000 2.353 88 H HA -0.087 4.466 4.556 -0.005 0.000 0.298 88 H C 1.714 176.998 175.328 -0.073 0.000 1.103 88 H CA 1.824 57.854 56.048 -0.030 0.000 1.293 88 H CB -0.073 29.683 29.762 -0.009 0.000 1.372 88 H HN 0.483 nan 8.280 nan 0.000 0.501 89 K N 0.160 120.586 120.400 0.044 0.000 2.360 89 K HA -0.081 4.236 4.320 -0.004 0.000 0.201 89 K C 0.722 177.245 176.600 -0.127 0.000 1.046 89 K CA 0.859 57.123 56.287 -0.038 0.000 0.940 89 K CB 0.228 32.690 32.500 -0.063 0.000 0.748 89 K HN 0.327 nan 8.250 nan 0.000 0.465 90 N N -0.728 117.818 118.700 -0.256 0.000 2.238 90 N HA 0.054 4.792 4.740 -0.004 0.000 0.235 90 N C 0.470 175.785 175.510 -0.324 0.000 1.209 90 N CA 0.591 53.388 53.050 -0.422 0.000 0.879 90 N CB 1.686 39.611 38.487 -0.937 0.000 1.136 90 N HN 0.240 nan 8.380 nan 0.000 0.517 91 G N 1.005 109.730 108.800 -0.125 0.000 2.166 91 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.260 91 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.260 91 G C 0.007 174.964 174.900 0.095 0.000 0.986 91 G CA 0.155 45.249 45.100 -0.009 0.000 0.683 91 G HN 0.480 nan 8.290 nan 0.000 0.527 92 Y N 0.342 120.616 120.300 -0.044 0.000 2.379 92 Y HA 0.254 4.801 4.550 -0.004 0.000 0.337 92 Y C 0.966 176.800 175.900 -0.110 0.000 1.238 92 Y CA -0.750 57.316 58.100 -0.056 0.000 1.405 92 Y CB 0.531 38.974 38.460 -0.028 0.000 1.310 92 Y HN 0.069 nan 8.280 nan 0.000 0.569 93 N N 2.134 120.872 118.700 0.063 0.000 2.361 93 N HA 0.334 5.072 4.740 -0.004 0.000 0.302 93 N C -1.633 173.859 175.510 -0.030 0.000 1.074 93 N CA -0.659 52.375 53.050 -0.026 0.000 0.850 93 N CB 2.326 40.790 38.487 -0.038 0.000 1.228 93 N HN 0.358 nan 8.380 nan 0.000 0.491 94 L N 3.165 124.361 121.223 -0.044 0.000 2.322 94 L HA 0.652 4.990 4.340 -0.004 0.000 0.281 94 L C -0.585 176.252 176.870 -0.055 0.000 1.014 94 L CA -0.685 54.129 54.840 -0.043 0.000 0.815 94 L CB 0.918 42.956 42.059 -0.035 0.000 1.247 94 L HN 0.527 nan 8.230 nan 0.000 0.421 95 I N 2.261 122.794 120.570 -0.062 0.000 2.828 95 I HA 0.680 4.848 4.170 -0.004 0.000 0.302 95 I C -1.234 174.832 176.117 -0.084 0.000 1.101 95 I CA -0.807 60.451 61.300 -0.070 0.000 1.031 95 I CB 2.285 40.246 38.000 -0.065 0.000 1.231 95 I HN 0.487 nan 8.210 nan 0.000 0.427 96 I N 4.882 125.389 120.570 -0.104 0.000 2.608 96 I HA 0.627 4.794 4.170 -0.004 0.000 0.295 96 I C -0.583 175.445 176.117 -0.149 0.000 1.049 96 I CA -1.121 60.101 61.300 -0.131 0.000 1.063 96 I CB 2.276 40.177 38.000 -0.165 0.000 1.248 96 I HN 0.590 nan 8.210 nan 0.000 0.424 97 V N 2.185 122.019 119.914 -0.132 0.000 2.823 97 V HA 0.556 4.673 4.120 -0.004 0.000 0.312 97 V C -0.950 175.110 176.094 -0.057 0.000 1.072 97 V CA -0.618 61.623 62.300 -0.099 0.000 0.937 97 V CB 1.795 33.584 31.823 -0.058 0.000 1.013 97 V HN 0.522 nan 8.190 nan 0.000 0.430 110 A N 1.944 124.556 122.820 -0.346 0.000 1.940 110 A HA -0.028 4.290 4.320 -0.004 0.000 0.219 110 A C 2.286 179.784 177.584 -0.143 0.000 1.176 110 A CA 2.333 54.264 52.037 -0.176 0.000 0.631 110 A CB -0.712 18.160 19.000 -0.214 0.000 0.814 110 A HN 0.179 nan 8.150 nan 0.000 0.446 111 L N -0.385 120.725 121.223 -0.190 0.000 2.012 111 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 111 L C 2.489 179.309 176.870 -0.082 0.000 1.073 111 L CA 1.487 56.246 54.840 -0.136 0.000 0.748 111 L CB -0.936 41.036 42.059 -0.145 0.000 0.891 111 L HN 0.336 nan 8.230 nan 0.000 0.431 112 L N -1.090 120.098 121.223 -0.058 0.000 2.042 112 L HA -0.243 4.095 4.340 -0.004 0.000 0.210 112 L C 2.537 179.392 176.870 -0.025 0.000 1.076 112 L CA 1.655 56.478 54.840 -0.029 0.000 0.749 112 L CB -1.000 41.056 42.059 -0.005 0.000 0.893 112 L HN 0.324 nan 8.230 nan 0.000 0.432 113 T N -0.183 114.357 114.554 -0.023 0.000 2.737 113 T HA -0.224 4.124 4.350 -0.004 0.000 0.269 113 T C 1.896 176.576 174.700 -0.033 0.000 1.040 113 T CA 1.470 63.558 62.100 -0.020 0.000 1.142 113 T CB -0.200 68.661 68.868 -0.013 0.000 0.861 113 T HN 0.492 nan 8.240 nan 0.000 0.456 114 A N 0.984 123.777 122.820 -0.046 0.000 1.930 114 A HA 0.088 4.406 4.320 -0.004 0.000 0.215 114 A C 2.185 179.742 177.584 -0.044 0.000 1.176 114 A CA 0.646 52.652 52.037 -0.051 0.000 0.632 114 A CB -0.351 18.609 19.000 -0.066 0.000 0.819 114 A HN 0.357 nan 8.150 nan 0.000 0.445 115 I N 0.753 121.298 120.570 -0.040 0.000 2.163 115 I HA -0.149 4.018 4.170 -0.004 0.000 0.240 115 I C 2.008 178.109 176.117 -0.026 0.000 1.081 115 I CA 1.169 62.450 61.300 -0.031 0.000 1.353 115 I CB -1.572 36.411 38.000 -0.028 0.000 1.054 115 I HN 0.342 nan 8.210 nan 0.000 0.407 116 E N 0.773 120.960 120.200 -0.023 0.000 2.396 116 E HA -0.171 4.176 4.350 -0.004 0.000 0.200 116 E C 1.209 177.796 176.600 -0.021 0.000 1.023 116 E CA 0.417 56.806 56.400 -0.018 0.000 0.857 116 E CB -0.431 29.260 29.700 -0.014 0.000 0.775 116 E HN 0.414 nan 8.360 nan 0.000 0.525 117 R N 1.494 121.978 120.500 -0.027 0.000 2.215 117 R HA 0.206 4.544 4.340 -0.004 0.000 0.336 117 R C -2.512 173.767 176.300 -0.036 0.000 0.996 117 R CA -2.225 53.856 56.100 -0.031 0.000 0.847 117 R CB 0.855 31.134 30.300 -0.035 0.000 1.127 117 R HN -0.245 nan 8.270 nan 0.000 0.465 118 P HA -0.119 nan 4.420 nan 0.000 0.243 118 P C -0.477 176.791 177.300 -0.053 0.000 1.134 118 P CA 0.297 63.373 63.100 -0.040 0.000 1.109 118 P CB 0.115 31.794 31.700 -0.036 0.000 1.140 122 I N 0.197 120.756 120.570 -0.018 0.000 2.545 122 I HA 0.521 4.689 4.170 -0.004 0.000 0.292 122 I C -0.665 175.441 176.117 -0.019 0.000 1.040 122 I CA -0.842 60.441 61.300 -0.027 0.000 1.068 122 I CB 2.260 40.240 38.000 -0.033 0.000 1.251 122 I HN 0.193 nan 8.210 nan 0.000 0.424 123 L N 6.384 127.578 121.223 -0.049 0.000 2.356 123 L HA 0.502 4.840 4.340 -0.004 0.000 0.277 123 L C -1.186 175.622 176.870 -0.102 0.000 0.996 123 L CA -0.759 54.055 54.840 -0.044 0.000 0.822 123 L CB 1.851 43.906 42.059 -0.007 0.000 1.256 123 L HN 0.360 nan 8.230 nan 0.000 0.413 124 L N 5.051 126.163 121.223 -0.186 0.000 2.283 124 L HA 0.380 4.718 4.340 -0.004 0.000 0.281 124 L C -0.160 176.679 176.870 -0.052 0.000 1.033 124 L CA -0.045 54.657 54.840 -0.230 0.000 0.848 124 L CB 0.923 42.632 42.059 -0.584 0.000 1.226 124 L HN 0.407 nan 8.230 nan 0.000 0.429 125 L N 2.857 124.100 121.223 0.034 0.000 2.433 125 L HA 0.178 4.516 4.340 -0.004 0.000 0.284 125 L C 1.048 178.068 176.870 0.250 0.000 1.120 125 L CA -0.293 54.652 54.840 0.176 0.000 0.879 125 L CB 0.242 42.391 42.059 0.151 0.000 1.232 125 L HN 0.830 nan 8.230 nan 0.000 0.454 126 S N 3.700 119.527 115.700 0.212 0.000 3.484 126 S HA -0.153 4.315 4.470 -0.004 0.000 0.384 126 S C -0.294 174.371 174.600 0.108 0.000 0.932 126 S CA 0.376 58.649 58.200 0.121 0.000 1.293 126 S CB -1.069 62.096 63.200 -0.058 0.000 0.919 126 S HN 0.514 nan 8.310 nan 0.000 0.540 127 I N 1.693 122.330 120.570 0.111 0.000 2.785 127 I HA 0.876 5.044 4.170 -0.004 0.000 0.302 127 I C 0.189 176.358 176.117 0.086 0.000 1.069 127 I CA -0.474 60.862 61.300 0.061 0.000 1.045 127 I CB 2.246 40.236 38.000 -0.015 0.000 1.236 127 I HN 0.459 nan 8.210 nan 0.000 0.429 134 L N -1.138 120.043 121.223 -0.070 0.000 2.217 134 L HA 0.142 4.480 4.340 -0.004 0.000 0.211 134 L C 2.294 179.117 176.870 -0.079 0.000 1.107 134 L CA 1.380 56.150 54.840 -0.117 0.000 0.783 134 L CB -0.411 41.603 42.059 -0.075 0.000 0.919 134 L HN -0.039 nan 8.230 nan 0.000 0.442 135 Q N 1.198 120.979 119.800 -0.033 0.000 2.061 135 Q HA -0.185 4.153 4.340 -0.004 0.000 0.204 135 Q C 1.989 177.983 176.000 -0.009 0.000 0.984 135 Q CA 2.187 57.987 55.803 -0.006 0.000 0.846 135 Q CB -0.452 28.286 28.738 -0.000 0.000 0.902 135 Q HN 0.558 nan 8.270 nan 0.000 0.421 136 L N -0.214 120.993 121.223 -0.026 0.000 2.131 136 L HA -0.118 4.220 4.340 -0.004 0.000 0.210 136 L C 2.278 179.129 176.870 -0.031 0.000 1.092 136 L CA 1.296 56.121 54.840 -0.025 0.000 0.759 136 L CB -0.937 41.102 42.059 -0.034 0.000 0.903 136 L HN 0.270 nan 8.230 nan 0.000 0.435 137 L N -0.778 120.403 121.223 -0.071 0.000 1.988 137 L HA -0.264 4.074 4.340 -0.004 0.000 0.207 137 L C 2.750 179.644 176.870 0.040 0.000 1.071 137 L CA 1.405 56.190 54.840 -0.092 0.000 0.744 137 L CB -0.298 41.572 42.059 -0.316 0.000 0.893 137 L HN 0.423 nan 8.230 nan 0.000 0.433 138 Q N -0.202 119.646 119.800 0.080 0.000 2.182 138 Q HA -0.290 4.048 4.340 -0.004 0.000 0.213 138 Q C 1.882 177.965 176.000 0.137 0.000 1.000 138 Q CA 2.699 58.631 55.803 0.214 0.000 0.889 138 Q CB -0.094 28.733 28.738 0.147 0.000 0.932 138 Q HN 0.736 nan 8.270 nan 0.000 0.415 139 S N 0.343 116.087 115.700 0.073 0.000 2.317 139 S HA -0.056 4.412 4.470 -0.004 0.000 0.182 139 S C 0.866 175.493 174.600 0.045 0.000 1.327 139 S CA 0.590 58.818 58.200 0.046 0.000 2.118 139 S CB -1.090 62.126 63.200 0.025 0.000 0.645 139 S HN 0.968 nan 8.310 nan 0.000 0.358 144 Y N -0.819 119.474 120.300 -0.012 0.000 2.576 144 Y HA 0.822 5.370 4.550 -0.004 0.000 0.346 144 Y C -1.199 174.720 175.900 0.031 0.000 1.018 144 Y CA -1.529 56.555 58.100 -0.026 0.000 1.050 144 Y CB 1.442 39.867 38.460 -0.059 0.000 1.280 144 Y HN 0.628 nan 8.280 nan 0.000 0.474 145 C N 3.857 123.297 119.300 0.234 0.000 2.642 145 C HA 0.669 5.126 4.460 -0.004 0.000 0.344 145 C C -1.331 173.817 174.990 0.263 0.000 1.110 145 C CA -0.915 58.264 59.018 0.269 0.000 1.298 145 C CB -0.524 27.294 27.740 0.131 0.000 1.827 145 C HN 0.738 nan 8.230 nan 0.000 0.467 146 F N 5.229 125.320 119.950 0.235 0.000 2.443 146 F HA 0.572 5.097 4.527 -0.003 0.000 0.353 146 F C 0.536 176.457 175.800 0.201 0.000 1.101 146 F CA -0.029 58.085 58.000 0.190 0.000 1.226 146 F CB 0.664 39.772 39.000 0.181 0.000 1.140 146 F HN 0.312 nan 8.300 nan 0.000 0.557 147 L N 2.678 124.080 121.223 0.298 0.000 2.362 147 L HA 0.484 4.822 4.340 -0.004 0.000 0.275 147 L C 0.200 177.237 176.870 0.278 0.000 0.998 147 L CA -0.649 54.353 54.840 0.271 0.000 0.820 147 L CB 1.744 43.923 42.059 0.200 0.000 1.270 147 L HN 0.863 nan 8.230 nan 0.000 0.415 154 D N -0.231 120.214 120.400 0.075 0.000 2.338 154 D HA 0.023 4.661 4.640 -0.004 0.000 0.208 154 D C 0.760 177.101 176.300 0.068 0.000 0.997 154 D CA -0.045 53.987 54.000 0.053 0.000 0.880 154 D CB 0.719 41.548 40.800 0.049 0.000 0.980 154 D HN 0.092 nan 8.370 nan 0.000 0.509 155 R N 2.715 123.269 120.500 0.090 0.000 2.494 155 R HA 0.037 4.374 4.340 -0.004 0.000 0.291 155 R C -2.169 174.239 176.300 0.179 0.000 0.953 155 R CA -0.527 55.647 56.100 0.124 0.000 1.098 155 R CB -0.028 30.191 30.300 -0.136 0.000 0.911 155 R HN 0.129 nan 8.270 nan 0.000 0.407 156 P HA 0.056 nan 4.420 nan 0.000 0.271 156 P C -0.999 176.454 177.300 0.255 0.000 1.216 156 P CA 0.127 63.261 63.100 0.057 0.000 0.776 156 P CB 0.563 32.271 31.700 0.013 0.000 0.881 157 F N 0.451 120.450 119.950 0.081 0.000 2.719 157 F HA 0.664 5.188 4.527 -0.004 0.000 0.309 157 F C -1.905 173.942 175.800 0.078 0.000 1.138 157 F CA -1.434 56.642 58.000 0.126 0.000 0.943 157 F CB 0.761 39.821 39.000 0.098 0.000 1.304 157 F HN 0.069 nan 8.300 nan 0.000 0.445 158 I N 2.588 123.415 120.570 0.428 0.000 2.468 158 I HA 0.672 4.839 4.170 -0.004 0.000 0.285 158 I C -0.548 175.807 176.117 0.397 0.000 1.039 158 I CA -0.458 61.032 61.300 0.317 0.000 1.074 158 I CB 1.729 39.845 38.000 0.193 0.000 1.228 158 I HN 0.903 nan 8.210 nan 0.000 0.436 159 S N 3.648 119.619 115.700 0.451 0.000 2.643 159 S HA 0.500 4.968 4.470 -0.004 0.000 0.266 159 S C -0.978 173.855 174.600 0.389 0.000 1.130 159 S CA -0.521 57.904 58.200 0.374 0.000 0.817 159 S CB 1.704 65.095 63.200 0.319 0.000 1.107 159 S HN 0.448 nan 8.310 nan 0.000 0.471 160 S N 1.587 117.409 115.700 0.203 0.000 2.614 160 S HA 0.316 4.784 4.470 -0.004 0.000 0.265 160 S C -0.699 173.856 174.600 -0.075 0.000 1.303 160 S CA -0.374 57.862 58.200 0.060 0.000 1.000 160 S CB 0.598 63.783 63.200 -0.024 0.000 0.935 160 S HN 0.662 nan 8.310 nan 0.000 0.551 161 D N 0.980 121.134 120.400 -0.410 0.000 2.422 161 D HA 0.089 4.727 4.640 -0.004 0.000 0.227 161 D C 0.455 176.578 176.300 -0.295 0.000 1.190 161 D CA -0.244 53.293 54.000 -0.771 0.000 0.905 161 D CB 0.217 40.416 40.800 -1.000 0.000 1.034 161 D HN 0.326 nan 8.370 nan 0.000 0.507 162 D N 2.527 122.837 120.400 -0.150 0.000 2.190 162 D HA -0.209 4.429 4.640 -0.004 0.000 0.200 162 D C 1.403 177.685 176.300 -0.030 0.000 0.992 162 D CA 0.880 54.851 54.000 -0.049 0.000 0.854 162 D CB 0.350 41.151 40.800 0.002 0.000 0.936 162 D HN 0.687 nan 8.370 nan 0.000 0.462 163 E N 0.506 120.667 120.200 -0.065 0.000 2.072 163 E HA -0.183 4.165 4.350 -0.004 0.000 0.190 163 E C 1.515 178.113 176.600 -0.004 0.000 0.982 163 E CA 0.951 57.336 56.400 -0.025 0.000 0.803 163 E CB 0.117 29.784 29.700 -0.055 0.000 0.755 163 E HN 0.014 nan 8.360 nan 0.000 0.453 164 D N 0.062 120.418 120.400 -0.072 0.000 2.219 164 D HA -0.096 4.542 4.640 -0.004 0.000 0.205 164 D C 1.888 178.231 176.300 0.072 0.000 0.970 164 D CA 0.739 54.737 54.000 -0.003 0.000 0.851 164 D CB -0.003 40.742 40.800 -0.092 0.000 0.943 164 D HN 0.257 nan 8.370 nan 0.000 0.488 165 I N 0.015 120.597 120.570 0.020 0.000 2.142 165 I HA -0.150 4.018 4.170 -0.004 0.000 0.240 165 I C 2.493 178.661 176.117 0.085 0.000 1.078 165 I CA 1.339 62.662 61.300 0.038 0.000 1.343 165 I CB -0.620 37.392 38.000 0.020 0.000 1.046 165 I HN 0.123 nan 8.210 nan 0.000 0.405 166 G N -0.341 108.524 108.800 0.108 0.000 2.442 166 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.219 166 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.219 166 G C 1.621 176.639 174.900 0.197 0.000 1.141 166 G CA 0.715 45.907 45.100 0.153 0.000 0.763 166 G HN 0.326 nan 8.290 nan 0.000 0.554 167 Y N 1.032 121.362 120.300 0.049 0.000 2.114 167 Y HA -0.124 4.423 4.550 -0.004 0.000 0.284 167 Y C 3.080 178.997 175.900 0.028 0.000 1.143 167 Y CA 2.199 60.319 58.100 0.033 0.000 1.135 167 Y CB -0.295 38.169 38.460 0.007 0.000 0.980 167 Y HN 0.270 nan 8.280 nan 0.000 0.499 168 Q N -0.518 119.331 119.800 0.083 0.000 2.079 168 Q HA -0.165 4.172 4.340 -0.004 0.000 0.200 168 Q C 2.511 178.492 176.000 -0.031 0.000 0.974 168 Q CA 1.269 57.062 55.803 -0.017 0.000 0.840 168 Q CB -0.403 28.359 28.738 0.040 0.000 0.898 168 Q HN 0.589 nan 8.270 nan 0.000 0.430 169 A N 0.674 123.504 122.820 0.018 0.000 1.873 169 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 169 A C 2.269 179.859 177.584 0.011 0.000 1.193 169 A CA 2.171 54.221 52.037 0.021 0.000 0.629 169 A CB -1.060 17.970 19.000 0.050 0.000 0.826 169 A HN 0.356 nan 8.150 nan 0.000 0.447 170 T N 0.065 114.637 114.554 0.031 0.000 2.777 170 T HA -0.130 4.218 4.350 -0.004 0.000 0.266 170 T C 1.734 176.393 174.700 -0.069 0.000 1.040 170 T CA 1.612 63.727 62.100 0.025 0.000 1.141 170 T CB -0.527 68.378 68.868 0.062 0.000 0.868 170 T HN 0.673 nan 8.240 nan 0.000 0.444 171 N N 0.749 119.351 118.700 -0.163 0.000 2.244 171 N HA 0.055 4.793 4.740 -0.004 0.000 0.183 171 N C 1.859 177.310 175.510 -0.097 0.000 1.016 171 N CA 0.376 53.311 53.050 -0.191 0.000 0.866 171 N CB -0.195 38.086 38.487 -0.343 0.000 0.980 171 N HN 0.242 nan 8.380 nan 0.000 0.430 172 L N 0.941 122.124 121.223 -0.067 0.000 2.042 172 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 172 L C 1.814 178.681 176.870 -0.004 0.000 1.076 172 L CA 1.177 55.999 54.840 -0.031 0.000 0.749 172 L CB -0.055 41.991 42.059 -0.022 0.000 0.893 172 L HN 0.237 nan 8.230 nan 0.000 0.432 173 L N -0.744 120.475 121.223 -0.008 0.000 2.095 173 L HA -0.186 4.151 4.340 -0.004 0.000 0.204 173 L C 2.444 179.374 176.870 0.100 0.000 1.080 173 L CA 1.002 55.863 54.840 0.035 0.000 0.759 173 L CB -0.310 41.711 42.059 -0.065 0.000 0.914 173 L HN 0.253 nan 8.230 nan 0.000 0.439 174 I N 0.164 120.745 120.570 0.020 0.000 2.315 174 I HA -0.259 3.909 4.170 -0.004 0.000 0.248 174 I C 1.779 177.892 176.117 -0.008 0.000 1.117 174 I CA 0.983 62.285 61.300 0.002 0.000 1.404 174 I CB -0.343 37.629 38.000 -0.046 0.000 1.071 174 I HN 0.337 nan 8.210 nan 0.000 0.419 175 N N 0.918 119.608 118.700 -0.016 0.000 2.550 175 N HA -0.108 4.629 4.740 -0.004 0.000 0.186 175 N C 0.920 176.426 175.510 -0.007 0.000 1.110 175 N CA 0.833 53.872 53.050 -0.019 0.000 0.912 175 N CB -0.056 38.416 38.487 -0.026 0.000 0.968 175 N HN 0.510 nan 8.380 nan 0.000 0.448 176 E N -0.814 119.399 120.200 0.021 0.000 2.501 176 E HA 0.204 4.551 4.350 -0.004 0.000 0.200 176 E C 0.594 177.130 176.600 -0.106 0.000 1.016 176 E CA -0.138 56.268 56.400 0.010 0.000 0.921 176 E CB 0.491 30.259 29.700 0.114 0.000 1.034 176 E HN 0.287 nan 8.360 nan 0.000 0.468 177 G N 1.698 110.436 108.800 -0.103 0.000 2.175 177 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.244 177 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.244 177 G C 0.136 174.898 174.900 -0.229 0.000 0.982 177 G CA -0.236 44.761 45.100 -0.173 0.000 0.641 177 G HN 0.361 nan 8.290 nan 0.000 0.527 178 H N -0.057 118.980 119.070 -0.055 0.000 2.582 178 H HA 0.527 5.081 4.556 -0.003 0.000 0.345 178 H C 1.363 176.649 175.328 -0.069 0.000 1.104 178 H CA 0.415 56.419 56.048 -0.073 0.000 1.390 178 H CB 1.128 30.838 29.762 -0.087 0.000 1.461 178 H HN 0.349 nan 8.280 nan 0.000 0.551 179 R N 0.503 121.024 120.500 0.035 0.000 2.646 179 R HA 0.067 4.405 4.340 -0.004 0.000 0.226 179 R C 0.000 176.288 176.300 -0.019 0.000 0.928 179 R CA 0.016 56.129 56.100 0.021 0.000 1.010 179 R CB 0.811 31.131 30.300 0.033 0.000 1.516 179 R HN 0.568 nan 8.270 nan 0.000 0.621 180 Q N 1.819 121.533 119.800 -0.143 0.000 2.681 180 Q HA 0.335 4.672 4.340 -0.004 0.000 0.222 180 Q C -0.862 174.727 176.000 -0.685 0.000 1.258 180 Q CA 0.200 55.672 55.803 -0.552 0.000 1.014 180 Q CB 0.729 29.232 28.738 -0.392 0.000 1.384 180 Q HN 0.195 nan 8.270 nan 0.000 0.570 181 I N 0.570 120.779 120.570 -0.601 0.000 2.433 181 I HA 0.499 4.666 4.170 -0.004 0.000 0.292 181 I C 0.542 176.525 176.117 -0.223 0.000 1.001 181 I CA -0.863 60.237 61.300 -0.333 0.000 1.119 181 I CB 1.863 39.835 38.000 -0.047 0.000 1.289 181 I HN 0.361 nan 8.210 nan 0.000 0.438 182 G N 5.616 114.238 108.800 -0.297 0.000 2.509 182 G HA2 0.810 4.767 3.960 -0.004 0.000 0.328 182 G HA3 0.810 4.767 3.960 -0.004 0.000 0.328 182 G C -1.323 173.558 174.900 -0.032 0.000 1.194 182 G CA -0.602 44.428 45.100 -0.117 0.000 0.967 182 G HN 0.584 nan 8.290 nan 0.000 0.488 183 I N -0.128 120.425 120.570 -0.028 0.000 2.607 183 I HA 0.694 4.862 4.170 -0.004 0.000 0.290 183 I C -0.564 175.528 176.117 -0.042 0.000 1.129 183 I CA -0.768 60.419 61.300 -0.188 0.000 1.042 183 I CB 1.889 39.475 38.000 -0.690 0.000 1.242 183 I HN 0.754 nan 8.210 nan 0.000 0.421 184 A N 4.175 126.972 122.820 -0.037 0.000 2.498 184 A HA 0.781 5.099 4.320 -0.004 0.000 0.298 184 A C 0.406 177.900 177.584 -0.149 0.000 1.075 184 A CA 0.133 52.112 52.037 -0.096 0.000 0.714 184 A CB 1.567 20.524 19.000 -0.071 0.000 1.299 184 A HN 1.591 nan 8.150 nan 0.000 0.407 185 G N -0.058 108.610 108.800 -0.220 0.000 2.195 185 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.246 185 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.246 185 G C 0.197 174.770 174.900 -0.545 0.000 0.984 185 G CA 0.185 45.109 45.100 -0.293 0.000 0.633 185 G HN 0.843 nan 8.290 nan 0.000 0.525 186 I N 2.730 123.029 120.570 -0.451 0.000 2.575 186 I HA 0.303 4.470 4.170 -0.004 0.000 0.285 186 I C 0.612 176.447 176.117 -0.470 0.000 1.085 186 I CA -0.481 60.496 61.300 -0.539 0.000 1.403 186 I CB 0.553 38.417 38.000 -0.226 0.000 1.409 186 I HN 0.426 nan 8.210 nan 0.000 0.557 187 D N 4.651 124.780 120.400 -0.452 0.000 2.312 187 D HA 0.145 4.782 4.640 -0.004 0.000 0.248 187 D C -0.076 176.077 176.300 -0.244 0.000 1.086 187 D CA -0.514 53.296 54.000 -0.316 0.000 0.948 187 D CB 0.661 41.365 40.800 -0.160 0.000 1.162 187 D HN 0.435 nan 8.370 nan 0.000 0.446 188 Q N -0.396 119.180 119.800 -0.373 0.000 2.228 188 Q HA 0.095 4.433 4.340 -0.004 0.000 0.211 188 Q C -0.712 175.218 176.000 -0.117 0.000 0.890 188 Q CA -0.268 55.404 55.803 -0.219 0.000 0.953 188 Q CB -0.105 28.517 28.738 -0.195 0.000 1.053 188 Q HN 0.402 nan 8.270 nan 0.000 0.471 189 Y N -0.127 120.209 120.300 0.060 0.000 2.319 189 Y HA 0.129 4.677 4.550 -0.005 0.000 0.328 189 Y C -1.377 174.573 175.900 0.083 0.000 1.133 189 Y CA -2.875 55.275 58.100 0.083 0.000 1.265 189 Y CB 0.177 38.705 38.460 0.113 0.000 1.218 189 Y HN 0.053 nan 8.280 nan 0.000 0.508 190 P HA -0.280 nan 4.420 nan 0.000 0.219 190 P C 0.872 178.136 177.300 -0.060 0.000 1.161 190 P CA 2.197 65.330 63.100 0.055 0.000 0.909 190 P CB -0.013 31.704 31.700 0.028 0.000 0.793 191 Y N -1.695 118.639 120.300 0.056 0.000 2.475 191 Y HA -0.042 4.506 4.550 -0.004 0.000 0.289 191 Y C 2.330 178.239 175.900 0.016 0.000 1.121 191 Y CA 1.573 59.679 58.100 0.010 0.000 1.257 191 Y CB -0.848 37.593 38.460 -0.032 0.000 1.026 191 Y HN 0.131 nan 8.280 nan 0.000 0.555 192 T N -5.482 109.186 114.554 0.190 0.000 3.221 192 T HA 0.228 4.576 4.350 -0.004 0.000 0.250 192 T C 2.212 177.001 174.700 0.148 0.000 0.988 192 T CA 0.530 62.712 62.100 0.135 0.000 1.163 192 T CB -0.864 68.069 68.868 0.109 0.000 1.098 192 T HN 0.128 nan 8.240 nan 0.000 0.422 193 G N 1.539 110.462 108.800 0.205 0.000 2.421 193 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.216 193 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.216 193 G C 1.741 176.690 174.900 0.082 0.000 1.171 193 G CA 0.838 46.037 45.100 0.165 0.000 0.775 193 G HN 0.531 nan 8.290 nan 0.000 0.543 194 R N 0.274 120.815 120.500 0.070 0.000 2.091 194 R HA -0.094 4.243 4.340 -0.004 0.000 0.238 194 R C 2.428 178.749 176.300 0.036 0.000 1.136 194 R CA 1.382 57.504 56.100 0.037 0.000 0.959 194 R CB -0.133 30.177 30.300 0.016 0.000 0.856 194 R HN 0.117 nan 8.270 nan 0.000 0.437 195 K N 0.429 120.849 120.400 0.033 0.000 2.097 195 K HA -0.122 4.196 4.320 -0.004 0.000 0.206 195 K C 2.158 178.787 176.600 0.050 0.000 1.049 195 K CA 1.242 57.544 56.287 0.025 0.000 0.933 195 K CB -0.178 32.330 32.500 0.012 0.000 0.717 195 K HN 0.315 nan 8.250 nan 0.000 0.442 196 R N 0.310 120.850 120.500 0.068 0.000 2.073 196 R HA -0.043 4.295 4.340 -0.004 0.000 0.229 196 R C 2.307 178.673 176.300 0.110 0.000 1.120 196 R CA 0.603 56.754 56.100 0.085 0.000 0.967 196 R CB -0.402 29.952 30.300 0.091 0.000 0.862 196 R HN 0.016 nan 8.270 nan 0.000 0.436 197 L N 0.885 122.159 121.223 0.085 0.000 2.191 197 L HA -0.096 4.241 4.340 -0.004 0.000 0.212 197 L C 2.163 179.151 176.870 0.197 0.000 1.103 197 L CA 1.615 56.525 54.840 0.117 0.000 0.769 197 L CB -0.445 41.649 42.059 0.059 0.000 0.908 197 L HN 0.123 nan 8.230 nan 0.000 0.438 198 A N -0.912 121.984 122.820 0.126 0.000 1.897 198 A HA 0.002 4.320 4.320 -0.004 0.000 0.215 198 A C 2.333 179.996 177.584 0.132 0.000 1.181 198 A CA 1.232 53.332 52.037 0.105 0.000 0.620 198 A CB -1.388 17.642 19.000 0.050 0.000 0.821 198 A HN 0.464 nan 8.150 nan 0.000 0.443 199 G N -1.736 107.152 108.800 0.146 0.000 2.448 199 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.219 199 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.219 199 G C 1.496 176.566 174.900 0.284 0.000 1.127 199 G CA 1.274 46.494 45.100 0.201 0.000 0.766 199 G HN 0.626 nan 8.290 nan 0.000 0.552 200 Y N 1.294 121.662 120.300 0.113 0.000 2.184 200 Y HA 0.072 4.620 4.550 -0.003 0.000 0.290 200 Y C 2.704 178.664 175.900 0.100 0.000 1.129 200 Y CA 1.830 59.987 58.100 0.095 0.000 1.144 200 Y CB -0.096 38.411 38.460 0.078 0.000 0.995 200 Y HN 0.101 nan 8.280 nan 0.000 0.513 201 K N 0.333 120.786 120.400 0.088 0.000 2.211 201 K HA -0.172 4.145 4.320 -0.004 0.000 0.203 201 K C 2.156 178.744 176.600 -0.020 0.000 1.050 201 K CA 1.400 57.664 56.287 -0.039 0.000 0.945 201 K CB -0.102 32.446 32.500 0.080 0.000 0.732 201 K HN 0.266 nan 8.250 nan 0.000 0.451 202 K N 0.930 121.371 120.400 0.068 0.000 2.025 202 K HA -0.099 4.219 4.320 -0.004 0.000 0.207 202 K C 2.115 178.807 176.600 0.154 0.000 1.049 202 K CA 1.174 57.529 56.287 0.113 0.000 0.933 202 K CB -0.059 32.528 32.500 0.146 0.000 0.714 202 K HN 0.105 nan 8.250 nan 0.000 0.438 203 A N 1.179 124.088 122.820 0.148 0.000 1.930 203 A HA -0.098 4.220 4.320 -0.004 0.000 0.217 203 A C 2.065 179.605 177.584 -0.074 0.000 1.175 203 A CA 1.131 53.162 52.037 -0.010 0.000 0.627 203 A CB -0.535 18.364 19.000 -0.169 0.000 0.815 203 A HN 0.292 nan 8.150 nan 0.000 0.443 204 L N -0.867 120.270 121.223 -0.144 0.000 2.093 204 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 204 L C 2.590 179.424 176.870 -0.060 0.000 1.085 204 L CA 1.499 56.255 54.840 -0.139 0.000 0.755 204 L CB -0.508 41.407 42.059 -0.239 0.000 0.904 204 L HN 0.371 nan 8.230 nan 0.000 0.435 205 K N 0.371 120.749 120.400 -0.037 0.000 2.026 205 K HA -0.189 4.129 4.320 -0.004 0.000 0.208 205 K C 1.920 178.524 176.600 0.007 0.000 1.048 205 K CA 1.572 57.854 56.287 -0.009 0.000 0.929 205 K CB -0.088 32.416 32.500 0.006 0.000 0.713 205 K HN 0.394 nan 8.250 nan 0.000 0.439 206 E N -0.095 120.121 120.200 0.027 0.000 2.268 206 E HA -0.123 4.224 4.350 -0.004 0.000 0.195 206 E C 1.342 177.948 176.600 0.010 0.000 0.995 206 E CA 0.724 57.145 56.400 0.035 0.000 0.836 206 E CB 0.079 29.827 29.700 0.080 0.000 0.763 206 E HN 0.269 nan 8.360 nan 0.000 0.491 207 A N 1.359 124.174 122.820 -0.008 0.000 2.345 207 A HA 0.001 4.319 4.320 -0.004 0.000 0.225 207 A C 0.719 178.300 177.584 -0.006 0.000 1.243 207 A CA -0.204 51.825 52.037 -0.013 0.000 0.875 207 A CB -0.254 18.729 19.000 -0.027 0.000 0.929 207 A HN 0.334 nan 8.150 nan 0.000 0.502 208 N N -0.154 118.544 118.700 -0.004 0.000 2.725 208 N HA -0.151 4.587 4.740 -0.004 0.000 0.251 208 N C -0.848 174.663 175.510 0.001 0.000 1.031 208 N CA 0.430 53.479 53.050 -0.003 0.000 0.720 208 N CB -0.788 37.699 38.487 -0.001 0.000 0.930 208 N HN 0.524 nan 8.380 nan 0.000 0.543 209 I N 1.148 121.718 120.570 0.000 0.000 2.359 209 I HA 0.352 4.519 4.170 -0.004 0.000 0.294 209 I C 0.951 177.067 176.117 -0.000 0.000 0.987 209 I CA -0.708 60.607 61.300 0.025 0.000 1.225 209 I CB 1.640 39.671 38.000 0.052 0.000 1.366 209 I HN 0.190 nan 8.210 nan 0.000 0.466 210 A N 7.833 130.644 122.820 -0.014 0.000 2.444 210 A HA 0.349 4.667 4.320 -0.004 0.000 0.273 210 A C 0.125 177.632 177.584 -0.128 0.000 1.136 210 A CA -0.230 51.764 52.037 -0.072 0.000 0.799 210 A CB -0.319 18.623 19.000 -0.096 0.000 1.081 210 A HN 0.677 nan 8.150 nan 0.000 0.509 211 I N 3.129 123.639 120.570 -0.099 0.000 2.741 211 I HA -0.064 4.104 4.170 -0.004 0.000 0.288 211 I C 0.535 176.531 176.117 -0.202 0.000 1.192 211 I CA 0.343 61.589 61.300 -0.090 0.000 1.426 211 I CB 0.190 38.171 38.000 -0.032 0.000 1.367 211 I HN 0.660 nan 8.210 nan 0.000 0.563 212 N N 6.492 124.998 118.700 -0.324 0.000 2.443 212 N HA 0.130 4.868 4.740 -0.004 0.000 0.269 212 N C 0.557 175.929 175.510 -0.231 0.000 0.985 212 N CA -0.472 52.259 53.050 -0.531 0.000 0.921 212 N CB 1.609 39.232 38.487 -1.441 0.000 1.195 212 N HN 0.433 nan 8.380 nan 0.000 0.492 213 Q N 2.045 121.769 119.800 -0.127 0.000 2.135 213 Q HA -0.120 4.218 4.340 -0.004 0.000 0.204 213 Q C 0.450 176.476 176.000 0.042 0.000 0.981 213 Q CA 1.460 57.255 55.803 -0.014 0.000 0.856 213 Q CB 0.132 28.855 28.738 -0.025 0.000 0.902 213 Q HN 0.727 nan 8.270 nan 0.000 0.425 214 E N -1.144 119.055 120.200 -0.001 0.000 2.515 214 E HA -0.144 4.204 4.350 -0.004 0.000 0.201 214 E C 0.705 177.572 176.600 0.445 0.000 1.071 214 E CA 0.088 56.573 56.400 0.142 0.000 0.880 214 E CB 0.004 29.766 29.700 0.103 0.000 0.828 214 E HN 0.414 nan 8.360 nan 0.000 0.540 215 W N 0.302 121.718 121.300 0.194 0.000 3.278 215 W HA 0.292 4.949 4.660 -0.004 0.000 0.308 215 W C 0.296 176.987 176.519 0.286 0.000 1.253 215 W CA -0.428 57.084 57.345 0.277 0.000 1.759 215 W CB 0.172 29.743 29.460 0.185 0.000 1.093 215 W HN -0.136 nan 8.180 nan 0.000 0.648 216 I N 2.430 123.209 120.570 0.349 0.000 2.382 216 I HA 0.236 4.404 4.170 -0.004 0.000 0.286 216 I C -0.120 176.004 176.117 0.012 0.000 1.002 216 I CA -0.742 60.633 61.300 0.125 0.000 1.135 216 I CB 1.102 39.143 38.000 0.068 0.000 1.288 216 I HN -0.494 nan 8.210 nan 0.000 0.448 217 K N 7.039 127.379 120.400 -0.099 0.000 2.527 217 K HA 0.454 4.772 4.320 -0.004 0.000 0.240 217 K C -2.630 173.846 176.600 -0.207 0.000 0.989 217 K CA -1.992 54.162 56.287 -0.221 0.000 0.985 217 K CB 1.533 33.751 32.500 -0.469 0.000 1.221 217 K HN 0.159 nan 8.250 nan 0.000 0.458 218 P HA 0.173 nan 4.420 nan 0.000 0.269 218 P C 0.168 177.333 177.300 -0.224 0.000 1.215 218 P CA 0.003 62.980 63.100 -0.205 0.000 0.780 218 P CB 0.914 32.506 31.700 -0.180 0.000 0.898 219 G N 0.704 109.340 108.800 -0.273 0.000 2.650 219 G HA2 0.418 4.375 3.960 -0.004 0.000 0.310 219 G HA3 0.418 4.375 3.960 -0.004 0.000 0.310 219 G C -1.325 173.407 174.900 -0.280 0.000 1.270 219 G CA -0.495 44.458 45.100 -0.245 0.000 0.810 219 G HN 0.476 nan 8.290 nan 0.000 0.493 220 D N -1.942 118.346 120.400 -0.186 0.000 2.623 220 D HA 0.168 4.805 4.640 -0.004 0.000 0.252 220 D C 0.042 176.416 176.300 0.122 0.000 1.294 220 D CA -0.745 53.230 54.000 -0.042 0.000 0.824 220 D CB -0.419 40.416 40.800 0.058 0.000 1.070 220 D HN 0.559 nan 8.370 nan 0.000 0.487 221 Y N -0.298 120.006 120.300 0.006 0.000 4.798 221 Y HA -0.317 4.230 4.550 -0.005 0.000 0.237 221 Y C 0.847 176.776 175.900 0.049 0.000 1.017 221 Y CA 0.746 58.861 58.100 0.025 0.000 2.010 221 Y CB -2.524 35.956 38.460 0.034 0.000 1.582 221 Y HN 0.314 nan 8.280 nan 0.000 0.621 222 S N -1.161 114.621 115.700 0.136 0.000 2.693 222 S HA 0.406 4.874 4.470 -0.004 0.000 0.276 222 S C 0.817 175.489 174.600 0.119 0.000 1.192 222 S CA -0.219 58.065 58.200 0.140 0.000 0.994 222 S CB 1.395 64.664 63.200 0.116 0.000 1.012 222 S HN 0.259 nan 8.310 nan 0.000 0.550 223 Y N 1.714 122.038 120.300 0.039 0.000 2.114 223 Y HA -0.103 4.449 4.550 0.003 0.000 0.284 223 Y C 2.539 178.440 175.900 0.001 0.000 1.143 223 Y CA 2.556 60.669 58.100 0.021 0.000 1.135 223 Y CB -1.232 37.239 38.460 0.020 0.000 0.980 223 Y HN 0.752 nan 8.280 nan 0.000 0.499 224 T N -0.664 113.911 114.554 0.036 0.000 2.699 224 T HA -0.267 4.081 4.350 -0.004 0.000 0.268 224 T C 2.149 176.763 174.700 -0.143 0.000 1.036 224 T CA 1.746 63.801 62.100 -0.074 0.000 1.147 224 T CB -0.705 68.189 68.868 0.043 0.000 0.862 224 T HN 0.458 nan 8.240 nan 0.000 0.446 225 S N 0.359 116.001 115.700 -0.096 0.000 2.399 225 S HA -0.054 4.414 4.470 -0.004 0.000 0.231 225 S C 2.296 176.796 174.600 -0.167 0.000 1.022 225 S CA 1.641 59.769 58.200 -0.121 0.000 0.983 225 S CB -0.743 62.395 63.200 -0.103 0.000 0.803 225 S HN 0.605 nan 8.310 nan 0.000 0.480 226 G N 0.716 109.402 108.800 -0.191 0.000 2.404 226 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.215 226 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.215 226 G C 1.340 176.099 174.900 -0.235 0.000 1.174 226 G CA 0.745 45.727 45.100 -0.198 0.000 0.780 226 G HN 0.627 nan 8.290 nan 0.000 0.537 227 E N 0.132 120.124 120.200 -0.348 0.000 2.058 227 E HA -0.161 4.187 4.350 -0.004 0.000 0.194 227 E C 2.747 179.232 176.600 -0.190 0.000 0.997 227 E CA 1.089 57.310 56.400 -0.298 0.000 0.801 227 E CB -0.087 29.406 29.700 -0.344 0.000 0.746 227 E HN 0.300 nan 8.360 nan 0.000 0.450 228 Q N 0.285 119.982 119.800 -0.172 0.000 2.124 228 Q HA -0.017 4.321 4.340 -0.004 0.000 0.202 228 Q C 1.109 177.015 176.000 -0.157 0.000 0.977 228 Q CA 0.856 56.580 55.803 -0.132 0.000 0.850 228 Q CB -0.473 28.195 28.738 -0.116 0.000 0.901 228 Q HN 0.169 nan 8.270 nan 0.000 0.429 232 A N 1.005 123.827 122.820 0.003 0.000 1.929 232 A HA -0.039 4.279 4.320 -0.004 0.000 0.216 232 A C 1.644 179.254 177.584 0.043 0.000 1.176 232 A CA 1.240 53.247 52.037 -0.050 0.000 0.628 232 A CB -0.521 18.361 19.000 -0.198 0.000 0.816 232 A HN 0.171 nan 8.150 nan 0.000 0.444 233 F N -0.061 119.922 119.950 0.055 0.000 2.171 233 F HA 0.257 4.782 4.527 -0.004 0.000 0.300 233 F C 1.696 177.504 175.800 0.013 0.000 1.090 233 F CA 0.695 58.719 58.000 0.041 0.000 1.293 233 F CB -0.980 38.035 39.000 0.026 0.000 1.013 233 F HN 0.453 nan 8.300 nan 0.000 0.486 234 G N -0.117 108.805 108.800 0.203 0.000 2.721 234 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.686 234 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.686 234 G C 0.607 175.351 174.900 -0.261 0.000 1.236 234 G CA -0.051 45.021 45.100 -0.047 0.000 0.786 234 G HN 0.321 nan 8.290 nan 0.000 0.616 235 K N 0.323 120.246 120.400 -0.794 0.000 2.160 235 K HA -0.105 4.213 4.320 -0.004 0.000 0.206 235 K C 1.579 177.992 176.600 -0.311 0.000 1.047 235 K CA 1.882 57.667 56.287 -0.836 0.000 0.930 235 K CB -0.202 31.689 32.500 -1.016 0.000 0.720 235 K HN 0.566 nan 8.250 nan 0.000 0.450 236 N N 0.851 119.418 118.700 -0.222 0.000 2.327 236 N HA -0.030 4.708 4.740 -0.004 0.000 0.231 236 N C -0.596 174.875 175.510 -0.065 0.000 1.130 236 N CA -0.315 52.668 53.050 -0.113 0.000 0.845 236 N CB 0.607 39.042 38.487 -0.087 0.000 1.073 236 N HN 0.098 nan 8.380 nan 0.000 0.496 237 T N -0.015 114.500 114.554 -0.065 0.000 2.937 237 T HA -0.061 4.287 4.350 -0.004 0.000 0.316 237 T C 0.767 175.426 174.700 -0.069 0.000 1.079 237 T CA 0.274 62.346 62.100 -0.048 0.000 1.131 237 T CB 0.534 69.353 68.868 -0.083 0.000 1.000 237 T HN 0.137 nan 8.240 nan 0.000 0.549 238 D N 2.742 123.108 120.400 -0.057 0.000 2.360 238 D HA 0.143 4.780 4.640 -0.004 0.000 0.210 238 D C 0.705 176.909 176.300 -0.160 0.000 1.047 238 D CA 0.140 54.108 54.000 -0.054 0.000 0.854 238 D CB 0.154 40.977 40.800 0.038 0.000 0.936 238 D HN 0.495 nan 8.370 nan 0.000 0.514 239 L N 1.042 122.080 121.223 -0.308 0.000 2.461 239 L HA 0.054 4.391 4.340 -0.004 0.000 0.272 239 L C 1.830 178.516 176.870 -0.307 0.000 1.197 239 L CA 0.312 54.855 54.840 -0.495 0.000 0.836 239 L CB 0.808 42.415 42.059 -0.753 0.000 1.105 239 L HN -0.029 nan 8.230 nan 0.000 0.477 240 T N -2.572 111.827 114.554 -0.258 0.000 2.975 240 T HA 0.303 4.651 4.350 -0.004 0.000 0.257 240 T C 0.437 175.004 174.700 -0.221 0.000 1.003 240 T CA 0.171 62.208 62.100 -0.105 0.000 0.932 240 T CB 0.571 69.501 68.868 0.104 0.000 1.087 240 T HN 0.680 nan 8.240 nan 0.000 0.512 241 G N 0.645 109.236 108.800 -0.349 0.000 2.719 241 G HA2 0.690 4.648 3.960 -0.004 0.000 0.298 241 G HA3 0.690 4.648 3.960 -0.004 0.000 0.298 241 G C -1.732 172.968 174.900 -0.334 0.000 1.411 241 G CA -0.848 43.991 45.100 -0.436 0.000 0.991 241 G HN 0.375 nan 8.290 nan 0.000 0.509 242 I N 1.279 121.702 120.570 -0.244 0.000 2.619 242 I HA 0.385 4.553 4.170 -0.004 0.000 0.292 242 I C -0.656 175.412 176.117 -0.081 0.000 1.100 242 I CA -0.768 60.433 61.300 -0.165 0.000 1.043 242 I CB 2.631 40.559 38.000 -0.120 0.000 1.239 242 I HN 0.247 nan 8.210 nan 0.000 0.420 243 I N 5.113 125.656 120.570 -0.045 0.000 2.315 243 I HA 0.490 4.657 4.170 -0.004 0.000 0.291 243 I C 0.388 176.499 176.117 -0.010 0.000 1.006 243 I CA -0.289 60.999 61.300 -0.020 0.000 1.265 243 I CB 1.513 39.509 38.000 -0.006 0.000 1.387 243 I HN 0.592 nan 8.210 nan 0.000 0.475 244 A N 4.609 127.435 122.820 0.010 0.000 2.301 244 A HA 0.674 4.992 4.320 -0.004 0.000 0.312 244 A C 1.076 178.686 177.584 0.043 0.000 1.182 244 A CA -0.222 51.827 52.037 0.021 0.000 0.826 244 A CB 1.179 20.200 19.000 0.034 0.000 1.134 244 A HN 0.903 nan 8.150 nan 0.000 0.501 245 A N 1.823 124.662 122.820 0.032 0.000 2.019 245 A HA 0.264 4.581 4.320 -0.004 0.000 0.219 245 A C 1.277 179.018 177.584 0.261 0.000 1.164 245 A CA 1.889 53.994 52.037 0.114 0.000 0.644 245 A CB -0.548 18.407 19.000 -0.075 0.000 0.805 245 A HN 2.010 nan 8.150 nan 0.000 0.449 246 S N -2.025 113.794 115.700 0.200 0.000 2.643 246 S HA 0.481 4.949 4.470 -0.004 0.000 0.270 246 S C -1.379 173.314 174.600 0.155 0.000 1.166 246 S CA -0.904 57.420 58.200 0.205 0.000 0.815 246 S CB 0.650 64.002 63.200 0.253 0.000 1.139 246 S HN 0.076 nan 8.310 nan 0.000 0.472 250 A N 1.446 124.304 122.820 0.064 0.000 1.908 250 A HA 0.055 4.372 4.320 -0.004 0.000 0.218 250 A C 2.032 179.650 177.584 0.056 0.000 1.181 250 A CA 1.666 53.735 52.037 0.052 0.000 0.627 250 A CB -0.847 18.192 19.000 0.065 0.000 0.818 250 A HN 0.583 nan 8.150 nan 0.000 0.445 251 I N -0.412 120.225 120.570 0.110 0.000 2.315 251 I HA -0.174 3.993 4.170 -0.004 0.000 0.248 251 I C 2.669 178.858 176.117 0.121 0.000 1.117 251 I CA 1.001 62.400 61.300 0.166 0.000 1.404 251 I CB -0.639 37.523 38.000 0.269 0.000 1.071 251 I HN 0.397 nan 8.210 nan 0.000 0.419 252 G N 1.319 110.068 108.800 -0.085 0.000 2.418 252 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.217 252 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.217 252 G C 1.700 176.442 174.900 -0.262 0.000 1.158 252 G CA 0.588 45.346 45.100 -0.570 0.000 0.771 252 G HN 0.305 nan 8.290 nan 0.000 0.545 253 I N 0.029 120.526 120.570 -0.122 0.000 2.202 253 I HA -0.106 4.062 4.170 -0.004 0.000 0.242 253 I C 2.571 178.676 176.117 -0.020 0.000 1.091 253 I CA 0.579 61.852 61.300 -0.045 0.000 1.368 253 I CB -0.218 37.789 38.000 0.012 0.000 1.058 253 I HN 0.183 nan 8.210 nan 0.000 0.410 254 L N 1.247 122.468 121.223 -0.002 0.000 2.012 254 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 254 L C 2.111 178.985 176.870 0.008 0.000 1.073 254 L CA 2.014 56.863 54.840 0.015 0.000 0.748 254 L CB -0.839 41.241 42.059 0.035 0.000 0.891 254 L HN 0.193 nan 8.230 nan 0.000 0.431 255 N N -0.623 118.083 118.700 0.010 0.000 2.142 255 N HA -0.196 4.542 4.740 -0.004 0.000 0.186 255 N C 1.854 177.320 175.510 -0.072 0.000 1.023 255 N CA 1.294 54.348 53.050 0.007 0.000 0.852 255 N CB -0.380 38.162 38.487 0.092 0.000 0.998 255 N HN 0.430 nan 8.380 nan 0.000 0.424 256 Q N 0.899 120.616 119.800 -0.138 0.000 2.119 256 Q HA 0.122 4.460 4.340 -0.004 0.000 0.201 256 Q C 1.805 177.649 176.000 -0.260 0.000 0.972 256 Q CA 1.581 57.221 55.803 -0.272 0.000 0.847 256 Q CB -0.506 28.066 28.738 -0.276 0.000 0.903 256 Q HN 0.332 nan 8.270 nan 0.000 0.433 257 A N -0.472 122.316 122.820 -0.054 0.000 1.902 257 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 257 A C 2.304 179.931 177.584 0.072 0.000 1.181 257 A CA 1.958 54.046 52.037 0.085 0.000 0.623 257 A CB -1.173 17.873 19.000 0.078 0.000 0.818 257 A HN 0.462 nan 8.150 nan 0.000 0.443 258 S N 0.315 116.023 115.700 0.014 0.000 2.382 258 S HA -0.168 4.300 4.470 -0.004 0.000 0.228 258 S C 2.263 176.870 174.600 0.013 0.000 1.027 258 S CA 2.112 60.325 58.200 0.022 0.000 0.991 258 S CB -0.583 62.624 63.200 0.011 0.000 0.823 258 S HN 0.888 nan 8.310 nan 0.000 0.469 259 S N 0.002 115.665 115.700 -0.062 0.000 2.447 259 S HA 0.022 4.490 4.470 -0.004 0.000 0.233 259 S C 1.343 175.950 174.600 0.012 0.000 1.006 259 S CA 0.638 58.789 58.200 -0.080 0.000 0.957 259 S CB -0.720 62.363 63.200 -0.194 0.000 0.773 259 S HN 0.496 nan 8.310 nan 0.000 0.507 260 F N 2.278 122.235 119.950 0.011 0.000 2.811 260 F HA 0.384 4.910 4.527 -0.002 0.000 0.301 260 F C 2.051 177.856 175.800 0.008 0.000 1.151 260 F CA -0.706 57.300 58.000 0.011 0.000 1.412 260 F CB -0.658 38.349 39.000 0.013 0.000 1.113 260 F HN 0.421 nan 8.300 nan 0.000 0.579 261 G N 0.910 109.817 108.800 0.177 0.000 2.136 261 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.242 261 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.242 261 G C 0.294 175.247 174.900 0.088 0.000 0.989 261 G CA -0.113 45.050 45.100 0.105 0.000 0.682 261 G HN 0.301 nan 8.290 nan 0.000 0.522 262 I N 1.622 122.259 120.570 0.112 0.000 2.291 262 I HA 0.223 4.391 4.170 -0.004 0.000 0.292 262 I C 0.571 176.719 176.117 0.052 0.000 1.064 262 I CA -0.398 60.949 61.300 0.078 0.000 1.269 262 I CB 0.661 38.722 38.000 0.102 0.000 1.418 262 I HN 0.153 nan 8.210 nan 0.000 0.485 263 E N 5.139 125.360 120.200 0.034 0.000 2.344 263 E HA 0.267 4.615 4.350 -0.004 0.000 0.270 263 E C -0.839 175.771 176.600 0.017 0.000 1.021 263 E CA -0.276 56.139 56.400 0.025 0.000 0.887 263 E CB 1.645 31.357 29.700 0.020 0.000 0.997 263 E HN 0.291 nan 8.360 nan 0.000 0.429 264 V N 5.627 125.550 119.914 0.015 0.000 2.417 264 V HA 0.204 4.322 4.120 -0.004 0.000 0.291 264 V C -1.497 174.603 176.094 0.010 0.000 1.024 264 V CA -1.150 61.155 62.300 0.008 0.000 0.861 264 V CB 1.703 33.530 31.823 0.006 0.000 0.985 264 V HN 0.724 nan 8.190 nan 0.000 0.436 265 P HA 0.101 nan 4.420 nan 0.000 0.262 265 P C 1.117 178.428 177.300 0.019 0.000 1.304 265 P CA -0.001 63.105 63.100 0.009 0.000 0.859 265 P CB 0.553 32.260 31.700 0.012 0.000 1.310 266 K N 1.228 121.638 120.400 0.016 0.000 2.020 266 K HA -0.168 4.150 4.320 -0.004 0.000 0.212 266 K C 1.031 177.641 176.600 0.018 0.000 1.050 266 K CA 2.021 58.318 56.287 0.016 0.000 0.929 266 K CB -0.147 32.360 32.500 0.013 0.000 0.714 266 K HN -0.007 nan 8.250 nan 0.000 0.443 267 D N -0.548 119.860 120.400 0.013 0.000 2.366 267 D HA 0.071 4.709 4.640 -0.004 0.000 0.205 267 D C -0.098 176.201 176.300 -0.001 0.000 1.022 267 D CA 0.206 54.211 54.000 0.008 0.000 0.868 267 D CB 0.600 41.404 40.800 0.007 0.000 0.953 267 D HN 0.114 nan 8.370 nan 0.000 0.514 268 L N -0.003 121.216 121.223 -0.008 0.000 2.565 268 L HA 0.340 4.677 4.340 -0.004 0.000 0.261 268 L C -1.392 175.437 176.870 -0.068 0.000 0.932 268 L CA -0.364 54.447 54.840 -0.048 0.000 0.878 268 L CB 2.341 44.368 42.059 -0.054 0.000 1.333 268 L HN -0.370 nan 8.230 nan 0.000 0.409 269 S N 4.897 120.504 115.700 -0.154 0.000 2.541 269 S HA 0.786 5.253 4.470 -0.004 0.000 0.283 269 S C -0.506 173.991 174.600 -0.172 0.000 1.196 269 S CA -0.366 57.727 58.200 -0.179 0.000 1.062 269 S CB 0.967 63.956 63.200 -0.352 0.000 1.009 269 S HN 0.502 nan 8.310 nan 0.000 0.502 270 I N 2.448 122.957 120.570 -0.103 0.000 2.499 270 I HA 0.377 4.545 4.170 -0.004 0.000 0.288 270 I C -1.120 174.968 176.117 -0.048 0.000 1.048 270 I CA -0.734 60.524 61.300 -0.071 0.000 1.062 270 I CB 1.997 39.978 38.000 -0.031 0.000 1.238 270 I HN 0.241 nan 8.210 nan 0.000 0.426 271 V N 4.821 124.710 119.914 -0.043 0.000 2.384 271 V HA 0.356 4.474 4.120 -0.004 0.000 0.287 271 V C 0.123 176.222 176.094 0.008 0.000 1.020 271 V CA -0.357 61.933 62.300 -0.017 0.000 0.850 271 V CB 1.792 33.602 31.823 -0.021 0.000 0.987 271 V HN 0.789 nan 8.190 nan 0.000 0.436 272 S N 5.218 120.933 115.700 0.025 0.000 2.617 272 S HA 0.723 5.191 4.470 -0.004 0.000 0.283 272 S C -0.545 174.091 174.600 0.059 0.000 1.189 272 S CA -0.551 57.679 58.200 0.049 0.000 1.036 272 S CB 0.790 64.027 63.200 0.062 0.000 1.014 272 S HN 0.526 nan 8.310 nan 0.000 0.522 273 I N 3.253 123.873 120.570 0.084 0.000 2.404 273 I HA 0.420 4.588 4.170 -0.004 0.000 0.293 273 I C -0.165 176.033 176.117 0.135 0.000 0.992 273 I CA -0.190 61.166 61.300 0.092 0.000 1.149 273 I CB 1.568 39.630 38.000 0.102 0.000 1.315 273 I HN 0.745 nan 8.210 nan 0.000 0.446 274 D N 3.639 124.115 120.400 0.126 0.000 1.938 274 D HA -0.115 4.523 4.640 -0.004 0.000 0.258 274 D C 1.034 177.427 176.300 0.154 0.000 0.662 274 D CA 1.296 55.428 54.000 0.220 0.000 1.381 274 D CB -0.997 40.020 40.800 0.362 0.000 1.413 274 D HN 0.910 nan 8.370 nan 0.000 0.763 275 G N 1.249 110.133 108.800 0.140 0.000 2.198 275 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.257 275 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.257 275 G C 0.410 175.393 174.900 0.139 0.000 1.042 275 G CA 1.888 47.050 45.100 0.104 0.000 0.791 275 G HN 1.020 nan 8.290 nan 0.000 0.502 276 T N -2.321 112.347 114.554 0.190 0.000 2.732 276 T HA 0.599 4.946 4.350 -0.004 0.000 0.287 276 T C 0.763 175.532 174.700 0.114 0.000 0.993 276 T CA -0.109 62.102 62.100 0.185 0.000 0.966 276 T CB 1.460 70.447 68.868 0.198 0.000 1.047 276 T HN 0.232 nan 8.240 nan 0.000 0.527 280 K N 1.810 122.234 120.400 0.039 0.000 2.314 280 K HA 0.222 4.539 4.320 -0.004 0.000 0.198 280 K C 1.452 178.066 176.600 0.024 0.000 1.045 280 K CA 1.240 57.544 56.287 0.029 0.000 0.988 280 K CB 0.069 32.585 32.500 0.026 0.000 0.783 280 K HN 0.770 nan 8.250 nan 0.000 0.484 281 I N -0.961 119.624 120.570 0.026 0.000 3.883 281 I HA 0.065 4.232 4.170 -0.004 0.000 0.326 281 I C 0.565 176.694 176.117 0.021 0.000 1.283 281 I CA -0.343 60.968 61.300 0.020 0.000 1.161 281 I CB -0.109 37.901 38.000 0.016 0.000 1.012 281 I HN -0.156 nan 8.210 nan 0.000 0.421 282 T N 0.145 114.716 114.554 0.028 0.000 2.902 282 T HA 0.519 4.867 4.350 -0.004 0.000 0.280 282 T C 0.137 174.852 174.700 0.026 0.000 0.992 282 T CA -0.731 61.388 62.100 0.031 0.000 1.015 282 T CB 1.700 70.595 68.868 0.044 0.000 1.044 282 T HN 0.184 nan 8.240 nan 0.000 0.520 283 R N 2.388 122.903 120.500 0.025 0.000 2.500 283 R HA 0.428 4.766 4.340 -0.004 0.000 0.299 283 R C -2.562 173.751 176.300 0.022 0.000 1.038 283 R CA -1.712 54.401 56.100 0.021 0.000 0.903 283 R CB 1.455 31.766 30.300 0.017 0.000 1.177 283 R HN 0.713 nan 8.270 nan 0.000 0.455 284 P HA 0.128 nan 4.420 nan 0.000 0.274 284 P C -0.541 176.772 177.300 0.021 0.000 1.231 284 P CA -0.450 62.661 63.100 0.018 0.000 0.790 284 P CB 1.075 32.785 31.700 0.015 0.000 0.951 285 Q N 0.716 120.528 119.800 0.020 0.000 2.330 285 Q HA 0.151 4.488 4.340 -0.004 0.000 0.279 285 Q C -0.106 175.908 176.000 0.024 0.000 1.024 285 Q CA -0.027 55.789 55.803 0.023 0.000 0.900 285 Q CB 0.262 29.012 28.738 0.020 0.000 1.221 285 Q HN 0.411 nan 8.270 nan 0.000 0.396 286 L N 2.500 123.741 121.223 0.030 0.000 2.313 286 L HA 0.159 4.497 4.340 -0.004 0.000 0.282 286 L C 0.479 177.365 176.870 0.027 0.000 1.092 286 L CA -0.309 54.549 54.840 0.030 0.000 0.831 286 L CB 0.732 42.816 42.059 0.041 0.000 1.159 286 L HN 0.574 nan 8.230 nan 0.000 0.442 287 T N 2.288 116.852 114.554 0.017 0.000 2.930 287 T HA 0.317 4.665 4.350 -0.004 0.000 0.306 287 T C 0.221 174.932 174.700 0.019 0.000 1.045 287 T CA -0.230 61.878 62.100 0.014 0.000 1.134 287 T CB 0.751 69.622 68.868 0.005 0.000 0.961 287 T HN 0.819 nan 8.240 nan 0.000 0.545 288 S N 1.961 117.674 115.700 0.020 0.000 2.607 288 S HA 0.646 5.114 4.470 -0.004 0.000 0.273 288 S C -1.311 173.299 174.600 0.018 0.000 1.148 288 S CA -1.062 57.154 58.200 0.026 0.000 0.833 288 S CB 1.206 64.431 63.200 0.042 0.000 1.130 288 S HN 0.402 nan 8.310 nan 0.000 0.470 289 I N 2.678 123.260 120.570 0.020 0.000 2.306 289 I HA 0.367 4.534 4.170 -0.004 0.000 0.288 289 I C 0.056 176.171 176.117 -0.003 0.000 1.036 289 I CA -0.181 61.124 61.300 0.008 0.000 1.221 289 I CB 0.549 38.558 38.000 0.014 0.000 1.385 289 I HN 0.682 nan 8.210 nan 0.000 0.472 290 S N 6.588 122.275 115.700 -0.020 0.000 2.537 290 S HA 0.415 4.883 4.470 -0.004 0.000 0.275 290 S C 0.052 174.571 174.600 -0.136 0.000 1.272 290 S CA -0.666 57.502 58.200 -0.052 0.000 1.050 290 S CB 1.368 64.552 63.200 -0.026 0.000 0.961 290 S HN 0.462 nan 8.310 nan 0.000 0.496 291 Q N 1.226 120.845 119.800 -0.303 0.000 2.274 291 Q HA 0.273 4.611 4.340 -0.004 0.000 0.260 291 Q C -0.935 174.743 176.000 -0.538 0.000 0.974 291 Q CA -0.693 54.796 55.803 -0.524 0.000 0.876 291 Q CB 1.214 29.343 28.738 -1.015 0.000 1.297 291 Q HN 0.483 nan 8.270 nan 0.000 0.446 292 D N 2.194 122.417 120.400 -0.295 0.000 2.631 292 D HA 0.084 4.721 4.640 -0.004 0.000 0.227 292 D C 0.156 176.467 176.300 0.017 0.000 1.146 292 D CA -0.222 53.729 54.000 -0.081 0.000 1.009 292 D CB -0.121 40.694 40.800 0.025 0.000 1.057 292 D HN 0.392 nan 8.370 nan 0.000 0.509 293 F N 0.690 120.750 119.950 0.182 0.000 2.126 293 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 293 F C 2.026 177.940 175.800 0.190 0.000 1.096 293 F CA 0.684 58.800 58.000 0.192 0.000 1.255 293 F CB -0.863 38.261 39.000 0.208 0.000 0.997 293 F HN 0.288 nan 8.300 nan 0.000 0.479 294 F N 0.920 121.022 119.950 0.252 0.000 2.065 294 F HA -0.225 4.299 4.527 -0.005 0.000 0.298 294 F C 1.915 177.789 175.800 0.123 0.000 1.112 294 F CA 1.384 59.478 58.000 0.157 0.000 1.212 294 F CB -0.677 38.391 39.000 0.112 0.000 0.975 294 F HN -0.018 nan 8.300 nan 0.000 0.476 298 V N 1.975 121.777 119.914 -0.186 0.000 2.261 298 V HA -0.130 3.988 4.120 -0.004 0.000 0.246 298 V C 2.966 179.037 176.094 -0.038 0.000 1.047 298 V CA 2.902 65.117 62.300 -0.141 0.000 1.015 298 V CB -0.955 30.792 31.823 -0.128 0.000 0.642 298 V HN 0.406 nan 8.190 nan 0.000 0.446 299 T N 0.145 114.697 114.554 -0.002 0.000 2.962 299 T HA -0.064 4.284 4.350 -0.004 0.000 0.270 299 T C 1.819 176.540 174.700 0.036 0.000 1.088 299 T CA 1.231 63.346 62.100 0.025 0.000 1.127 299 T CB -0.434 68.461 68.868 0.045 0.000 0.883 299 T HN 0.638 nan 8.240 nan 0.000 0.493 300 G N 1.028 109.852 108.800 0.040 0.000 2.404 300 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.215 300 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.215 300 G C 1.651 176.584 174.900 0.055 0.000 1.174 300 G CA 0.623 45.755 45.100 0.053 0.000 0.780 300 G HN 0.437 nan 8.290 nan 0.000 0.537 301 V N 0.487 120.432 119.914 0.053 0.000 2.427 301 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 301 V C 2.851 179.026 176.094 0.134 0.000 1.051 301 V CA 2.064 64.428 62.300 0.107 0.000 1.048 301 V CB -0.606 31.275 31.823 0.097 0.000 0.666 301 V HN 0.391 nan 8.190 nan 0.000 0.456 302 Q N -0.655 119.185 119.800 0.067 0.000 2.096 302 Q HA -0.250 4.088 4.340 -0.004 0.000 0.204 302 Q C 2.474 178.532 176.000 0.096 0.000 0.982 302 Q CA 1.592 57.426 55.803 0.052 0.000 0.850 302 Q CB -0.195 28.546 28.738 0.006 0.000 0.901 302 Q HN 0.578 nan 8.270 nan 0.000 0.422 303 Q N 0.104 119.945 119.800 0.068 0.000 2.170 303 Q HA -0.120 4.217 4.340 -0.004 0.000 0.203 303 Q C 2.058 178.094 176.000 0.060 0.000 0.976 303 Q CA 1.109 56.942 55.803 0.049 0.000 0.858 303 Q CB -0.085 28.667 28.738 0.023 0.000 0.907 303 Q HN 0.501 nan 8.270 nan 0.000 0.433 304 I N 0.078 120.700 120.570 0.086 0.000 2.233 304 I HA -0.247 3.920 4.170 -0.004 0.000 0.243 304 I C 2.528 178.715 176.117 0.116 0.000 1.093 304 I CA 1.017 62.355 61.300 0.063 0.000 1.380 304 I CB -0.475 37.552 38.000 0.045 0.000 1.067 304 I HN 0.272 nan 8.210 nan 0.000 0.413 305 H N 1.177 120.332 119.070 0.142 0.000 2.489 305 H HA -0.188 4.366 4.556 -0.004 0.000 0.293 305 H C 2.012 177.391 175.328 0.085 0.000 1.066 305 H CA 1.693 57.854 56.048 0.188 0.000 1.305 305 H CB 0.187 30.060 29.762 0.185 0.000 1.386 305 H HN 0.467 nan 8.280 nan 0.000 0.551 306 Q N 0.213 120.139 119.800 0.211 0.000 2.107 306 Q HA -0.090 4.248 4.340 -0.004 0.000 0.195 306 Q C 2.527 178.546 176.000 0.033 0.000 0.964 306 Q CA 1.326 57.207 55.803 0.130 0.000 0.833 306 Q CB 0.096 28.892 28.738 0.097 0.000 0.910 306 Q HN 0.490 nan 8.270 nan 0.000 0.465 307 S N 0.100 115.805 115.700 0.008 0.000 2.440 307 S HA -0.115 4.353 4.470 -0.004 0.000 0.238 307 S C 1.346 175.922 174.600 -0.040 0.000 1.010 307 S CA 1.098 59.282 58.200 -0.026 0.000 0.972 307 S CB -0.516 62.655 63.200 -0.048 0.000 0.774 307 S HN 0.348 nan 8.310 nan 0.000 0.501 308 V N -1.271 118.613 119.914 -0.050 0.000 2.908 308 V HA 0.612 4.730 4.120 -0.004 0.000 0.369 308 V C -0.278 175.760 176.094 -0.094 0.000 1.259 308 V CA -0.703 61.553 62.300 -0.074 0.000 1.406 308 V CB -0.935 30.831 31.823 -0.094 0.000 1.475 308 V HN 0.430 nan 8.190 nan 0.000 0.587 316 V N 0.829 120.676 119.914 -0.112 0.000 3.604 316 V HA 0.247 4.365 4.120 -0.004 0.000 0.277 316 V C 0.955 176.965 176.094 -0.139 0.000 1.399 316 V CA 0.242 62.479 62.300 -0.105 0.000 1.034 316 V CB 0.992 32.766 31.823 -0.082 0.000 0.824 316 V HN 0.673 nan 8.190 nan 0.000 0.439 317 S N 1.832 117.446 115.700 -0.144 0.000 2.563 317 S HA 0.134 4.601 4.470 -0.004 0.000 0.294 317 S C 0.003 174.393 174.600 -0.349 0.000 1.279 317 S CA 0.335 58.419 58.200 -0.193 0.000 1.069 317 S CB -0.062 63.057 63.200 -0.135 0.000 0.828 317 S HN 0.756 nan 8.310 nan 0.000 0.497 318 Q N 3.376 122.878 119.800 -0.496 0.000 2.363 318 Q HA 0.352 4.689 4.340 -0.004 0.000 0.265 318 Q C -0.844 174.726 176.000 -0.717 0.000 1.032 318 Q CA -0.345 54.842 55.803 -1.027 0.000 0.746 318 Q CB 1.874 29.957 28.738 -1.093 0.000 1.237 318 Q HN 0.686 nan 8.270 nan 0.000 0.475 319 Q N 2.873 122.340 119.800 -0.555 0.000 2.353 319 Q HA 0.480 4.817 4.340 -0.004 0.000 0.268 319 Q C -1.513 174.505 176.000 0.031 0.000 1.045 319 Q CA -0.535 55.146 55.803 -0.203 0.000 0.811 319 Q CB 1.613 30.311 28.738 -0.067 0.000 1.305 319 Q HN 0.573 nan 8.270 nan 0.000 0.447 320 F N 3.881 123.903 119.950 0.120 0.000 2.388 320 F HA 0.380 4.905 4.527 -0.004 0.000 0.358 320 F C 0.034 175.893 175.800 0.098 0.000 1.122 320 F CA -1.131 56.962 58.000 0.155 0.000 1.056 320 F CB 1.015 40.097 39.000 0.136 0.000 1.155 320 F HN 0.340 nan 8.300 nan 0.000 0.461 321 I N 5.764 126.522 120.570 0.312 0.000 2.352 321 I HA 0.234 4.401 4.170 -0.004 0.000 0.290 321 I C -2.117 174.064 176.117 0.106 0.000 1.036 321 I CA -2.959 58.444 61.300 0.170 0.000 1.336 321 I CB 0.423 38.505 38.000 0.138 0.000 1.407 321 I HN 0.267 nan 8.210 nan 0.000 0.497 322 P HA 0.101 nan 4.420 nan 0.000 0.268 322 P C -0.473 176.828 177.300 0.001 0.000 1.208 322 P CA -0.000 63.121 63.100 0.035 0.000 0.777 322 P CB 0.600 32.325 31.700 0.041 0.000 0.875 323 V N -0.491 119.413 119.914 -0.016 0.000 3.001 323 V HA 0.832 4.950 4.120 -0.004 0.000 0.314 323 V C -0.923 175.163 176.094 -0.013 0.000 1.099 323 V CA -0.850 61.430 62.300 -0.033 0.000 0.989 323 V CB 2.426 34.219 31.823 -0.049 0.000 1.040 323 V HN 0.746 nan 8.190 nan 0.000 0.434 324 N N 0.606 119.297 118.700 -0.014 0.000 2.598 324 N HA 0.516 5.253 4.740 -0.004 0.000 0.263 324 N C -3.468 172.040 175.510 -0.003 0.000 1.254 324 N CA -1.250 51.798 53.050 -0.002 0.000 0.863 324 N CB 2.321 40.809 38.487 0.002 0.000 1.586 324 N HN 0.560 nan 8.380 nan 0.000 0.491 325 P HA 0.233 nan 4.420 nan 0.000 0.277 325 P C -0.691 176.612 177.300 0.004 0.000 1.240 325 P CA -0.359 62.742 63.100 0.002 0.000 0.798 325 P CB 1.232 32.933 31.700 0.002 0.000 0.979 326 V N 4.050 123.967 119.914 0.006 0.000 2.409 326 V HA 0.199 4.317 4.120 -0.004 0.000 0.290 326 V C 0.277 176.377 176.094 0.010 0.000 1.017 326 V CA -0.743 61.562 62.300 0.008 0.000 0.841 326 V CB 1.466 33.296 31.823 0.011 0.000 1.003 326 V HN 0.381 nan 8.190 nan 0.000 0.426 327 I N 5.746 126.321 120.570 0.008 0.000 2.396 327 I HA 0.457 4.625 4.170 -0.004 0.000 0.289 327 I C 0.844 176.967 176.117 0.010 0.000 1.056 327 I CA 0.445 61.749 61.300 0.008 0.000 1.365 327 I CB 0.591 38.596 38.000 0.007 0.000 1.407 327 I HN 0.686 nan 8.210 nan 0.000 0.509 328 R N 4.909 125.415 120.500 0.011 0.000 2.624 328 R HA 0.450 4.788 4.340 -0.004 0.000 0.104 328 R C 0.359 176.666 176.300 0.011 0.000 1.178 328 R CA -0.680 55.427 56.100 0.012 0.000 0.986 328 R CB 0.510 30.820 30.300 0.016 0.000 0.855 328 R HN 0.271 nan 8.270 nan 0.000 0.386 329 K N 1.012 121.419 120.400 0.012 0.000 2.469 329 K HA 0.160 4.477 4.320 -0.004 0.000 0.204 329 K C 0.776 177.382 176.600 0.010 0.000 1.047 329 K CA 0.206 56.500 56.287 0.011 0.000 1.072 329 K CB 1.457 33.964 32.500 0.012 0.000 0.863 329 K HN 0.400 nan 8.250 nan 0.000 0.530 330 S N -0.038 115.667 115.700 0.008 0.000 2.572 330 S HA 0.053 4.521 4.470 -0.004 0.000 0.228 330 S C 0.677 175.270 174.600 -0.011 0.000 0.963 330 S CA -0.376 57.825 58.200 0.001 0.000 0.939 330 S CB -0.184 63.017 63.200 0.002 0.000 0.804 330 S HN 0.188 nan 8.310 nan 0.000 0.480 331 T N -1.584 112.969 114.554 -0.002 0.000 2.896 331 T HA 0.876 5.224 4.350 -0.004 0.000 0.297 331 T C -0.795 173.926 174.700 0.035 0.000 1.108 331 T CA -0.543 61.557 62.100 0.000 0.000 1.004 331 T CB 1.741 70.605 68.868 -0.006 0.000 1.159 331 T HN 0.800 nan 8.240 nan 0.000 0.499 332 A N 1.424 124.296 122.820 0.086 0.000 2.594 332 A HA 0.705 5.022 4.320 -0.004 0.000 0.296 332 A C -0.573 177.094 177.584 0.138 0.000 1.061 332 A CA -1.170 50.918 52.037 0.085 0.000 0.689 332 A CB 1.188 20.221 19.000 0.055 0.000 1.280 332 A HN 0.904 nan 8.150 nan 0.000 0.406 333 R N 0.598 121.123 120.500 0.041 0.000 2.640 333 R HA 0.219 4.557 4.340 -0.004 0.000 0.270 333 R C 0.305 176.524 176.300 -0.135 0.000 1.024 333 R CA -0.293 55.780 56.100 -0.046 0.000 1.085 333 R CB 0.188 30.459 30.300 -0.049 0.000 0.963 333 R HN 0.647 nan 8.270 nan 0.000 0.426 334 L N 0.000 121.000 121.223 -0.372 0.000 2.949 334 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 334 L CA 0.000 54.618 54.840 -0.371 0.000 0.813 334 L CB 0.000 41.739 42.059 -0.534 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502