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 2gs8_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXDPNVITV TSYANIAIIK YWGKENQAKX IPSTSSISLT LENXFTTTSV DATA SEQUENCE SFLPDTATSD QFYINGILQN DEEHTKISAI IDQFRQPGQA FVKXETQNNX DATA SEQUENCE PTAAGLSSSS SGLSALVKAC DQLFDTQLDQ KALAQKAKFA SGSSSRSFFG DATA SEQUENCE PVAAWDKDSG AIYKVETDLK XAXIXLVLNA AKKPISSREG XKLCRDTSTT DATA SEQUENCE FDQWVEQSAI DYQHXLTYLK TNNFEKVGQL TEANALAXHA TTKTANPPFS DATA SEQUENCE YLTKESYQAX EAVKELRQEG FACYFTXDAG PNVKVLCLEK DLAQLAERLG DATA SEQUENCE KNYRIIVSKT KDLPDV 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.534 175.510 0.039 0.000 1.280 -1 N CA 0.000 53.070 53.050 0.034 0.000 0.885 -1 N CB 0.000 38.508 38.487 0.036 0.000 1.341 3 P HA 0.165 nan 4.420 nan 0.000 0.257 3 P C -0.204 177.107 177.300 0.017 0.000 1.281 3 P CA -0.318 62.807 63.100 0.041 0.000 0.826 3 P CB 0.132 31.845 31.700 0.021 0.000 1.237 4 N N 0.819 119.529 118.700 0.017 0.000 2.412 4 N HA 0.080 4.778 4.740 -0.071 0.000 0.258 4 N C -0.233 175.226 175.510 -0.086 0.000 1.236 4 N CA 0.391 53.418 53.050 -0.038 0.000 0.882 4 N CB 0.496 38.949 38.487 -0.056 0.000 1.066 4 N HN -0.104 nan 8.380 nan 0.000 0.465 5 V N 3.851 123.716 119.914 -0.082 0.000 2.407 5 V HA 0.348 4.425 4.120 -0.071 0.000 0.291 5 V C -0.140 175.892 176.094 -0.104 0.000 1.018 5 V CA -0.793 61.448 62.300 -0.098 0.000 0.842 5 V CB 1.327 33.111 31.823 -0.066 0.000 0.996 5 V HN 0.415 nan 8.190 nan 0.000 0.426 6 I N 3.866 124.354 120.570 -0.136 0.000 2.336 6 I HA 0.502 4.629 4.170 -0.071 0.000 0.292 6 I C 0.411 176.460 176.117 -0.113 0.000 0.991 6 I CA 0.028 61.251 61.300 -0.129 0.000 1.227 6 I CB 1.547 39.449 38.000 -0.163 0.000 1.366 6 I HN 0.519 nan 8.210 nan 0.000 0.466 7 T N 5.735 120.230 114.554 -0.098 0.000 2.829 7 T HA 0.694 5.002 4.350 -0.071 0.000 0.280 7 T C -0.248 174.387 174.700 -0.108 0.000 0.999 7 T CA -0.496 61.548 62.100 -0.093 0.000 0.983 7 T CB 2.334 71.155 68.868 -0.079 0.000 0.968 7 T HN 0.257 nan 8.240 nan 0.000 0.446 8 V N 2.708 122.551 119.914 -0.118 0.000 2.638 8 V HA 0.453 4.531 4.120 -0.071 0.000 0.306 8 V C 0.032 176.022 176.094 -0.172 0.000 1.052 8 V CA -0.868 61.344 62.300 -0.147 0.000 0.885 8 V CB 2.359 34.088 31.823 -0.156 0.000 0.999 8 V HN 0.968 nan 8.190 nan 0.000 0.424 9 T N 2.954 117.363 114.554 -0.241 0.000 2.806 9 T HA 0.331 4.639 4.350 -0.071 0.000 0.290 9 T C 0.153 174.617 174.700 -0.394 0.000 0.966 9 T CA -0.185 61.688 62.100 -0.378 0.000 1.060 9 T CB 0.987 69.475 68.868 -0.634 0.000 0.927 9 T HN 0.622 nan 8.240 nan 0.000 0.485 10 S N 3.099 118.622 115.700 -0.294 0.000 2.461 10 S HA 0.357 4.785 4.470 -0.071 0.000 0.322 10 S C -0.604 173.895 174.600 -0.168 0.000 1.063 10 S CA -0.700 57.391 58.200 -0.181 0.000 1.120 10 S CB -0.082 63.086 63.200 -0.053 0.000 0.968 10 S HN 0.508 nan 8.310 nan 0.000 0.467 11 Y N 1.997 122.330 120.300 0.055 0.000 2.411 11 Y HA 0.382 4.886 4.550 -0.077 0.000 0.333 11 Y C 1.021 176.987 175.900 0.111 0.000 1.186 11 Y CA -0.411 57.760 58.100 0.119 0.000 1.381 11 Y CB 0.315 38.816 38.460 0.068 0.000 1.273 11 Y HN 0.706 nan 8.280 nan 0.000 0.546 12 A N 3.154 126.129 122.820 0.258 0.000 2.386 12 A HA 0.376 4.653 4.320 -0.071 0.000 0.246 12 A C -0.098 177.597 177.584 0.184 0.000 1.089 12 A CA -0.256 51.888 52.037 0.178 0.000 0.790 12 A CB -0.084 18.996 19.000 0.133 0.000 1.042 12 A HN 0.913 nan 8.150 nan 0.000 0.497 13 N N -1.252 117.543 118.700 0.158 0.000 2.357 13 N HA 0.653 5.351 4.740 -0.071 0.000 0.284 13 N C -1.413 174.180 175.510 0.138 0.000 1.236 13 N CA -0.652 52.489 53.050 0.152 0.000 0.774 13 N CB 1.284 39.870 38.487 0.164 0.000 1.534 13 N HN 0.419 nan 8.380 nan 0.000 0.478 14 I N 0.552 121.199 120.570 0.129 0.000 2.418 14 I HA 0.553 4.681 4.170 -0.071 0.000 0.287 14 I C -0.215 175.981 176.117 0.133 0.000 1.008 14 I CA -1.181 60.191 61.300 0.121 0.000 1.104 14 I CB 1.872 39.933 38.000 0.102 0.000 1.264 14 I HN 0.813 nan 8.210 nan 0.000 0.438 15 A N 6.532 129.441 122.820 0.147 0.000 2.409 15 A HA 0.408 4.685 4.320 -0.071 0.000 0.262 15 A C 0.914 178.581 177.584 0.139 0.000 1.113 15 A CA -0.248 51.885 52.037 0.161 0.000 0.790 15 A CB 0.088 19.207 19.000 0.199 0.000 1.046 15 A HN 0.884 nan 8.150 nan 0.000 0.496 16 I N 0.178 120.826 120.570 0.131 0.000 3.645 16 I HA 0.328 4.455 4.170 -0.071 0.000 0.300 16 I C -0.321 175.869 176.117 0.121 0.000 1.260 16 I CA 0.131 61.497 61.300 0.110 0.000 1.365 16 I CB 0.114 38.165 38.000 0.086 0.000 1.077 16 I HN 0.246 nan 8.210 nan 0.000 0.439 17 I N 3.243 123.902 120.570 0.148 0.000 2.418 17 I HA 0.422 4.549 4.170 -0.071 0.000 0.287 17 I C -0.408 175.830 176.117 0.202 0.000 1.008 17 I CA -0.525 60.874 61.300 0.166 0.000 1.104 17 I CB 1.675 39.778 38.000 0.172 0.000 1.264 17 I HN 0.065 nan 8.210 nan 0.000 0.438 18 K N 5.244 125.805 120.400 0.269 0.000 2.218 18 K HA 0.190 4.468 4.320 -0.071 0.000 0.276 18 K C -0.510 176.326 176.600 0.394 0.000 1.022 18 K CA -0.623 55.863 56.287 0.332 0.000 0.946 18 K CB 1.197 33.908 32.500 0.352 0.000 1.000 18 K HN 0.393 nan 8.250 nan 0.000 0.468 19 Y N 2.984 123.416 120.300 0.220 0.000 2.436 19 Y HA 0.193 4.710 4.550 -0.055 0.000 0.343 19 Y C -1.028 175.127 175.900 0.425 0.000 1.008 19 Y CA -1.034 57.161 58.100 0.158 0.000 1.241 19 Y CB 0.451 38.931 38.460 0.034 0.000 1.153 19 Y HN 0.544 nan 8.280 nan 0.000 0.521 20 W N 8.092 129.485 121.300 0.155 0.000 2.957 20 W HA 0.478 5.094 4.660 -0.073 0.000 0.327 20 W C -0.897 175.815 176.519 0.320 0.000 1.039 20 W CA -0.311 57.072 57.345 0.065 0.000 1.257 20 W CB 1.354 30.857 29.460 0.072 0.000 1.238 20 W HN 1.059 nan 8.180 nan 0.000 0.406 21 G N 3.549 112.188 108.800 -0.269 0.000 2.674 21 G HA2 -0.123 3.794 3.960 -0.071 0.000 0.686 21 G HA3 -0.123 3.794 3.960 -0.071 0.000 0.686 21 G C -1.756 173.191 174.900 0.078 0.000 1.195 21 G CA -1.063 44.002 45.100 -0.059 0.000 0.776 21 G HN 0.342 nan 8.290 nan 0.000 0.654 22 K N 0.678 121.093 120.400 0.025 0.000 2.274 22 K HA 0.413 4.691 4.320 -0.071 0.000 0.262 22 K C 0.822 177.455 176.600 0.055 0.000 0.961 22 K CA -0.684 55.656 56.287 0.088 0.000 0.833 22 K CB 2.225 34.771 32.500 0.076 0.000 1.102 22 K HN 0.553 nan 8.250 nan 0.000 0.436 23 E N 2.410 122.646 120.200 0.059 0.000 2.107 23 E HA -0.121 4.187 4.350 -0.071 0.000 0.191 23 E C -0.205 176.415 176.600 0.032 0.000 0.982 23 E CA 1.255 57.683 56.400 0.047 0.000 0.809 23 E CB 0.284 30.002 29.700 0.030 0.000 0.756 23 E HN 0.498 nan 8.360 nan 0.000 0.459 24 N N -0.098 118.624 118.700 0.036 0.000 2.572 24 N HA -0.003 4.695 4.740 -0.071 0.000 0.287 24 N C -0.346 175.197 175.510 0.054 0.000 1.136 24 N CA -0.101 52.974 53.050 0.041 0.000 0.900 24 N CB 1.196 39.710 38.487 0.046 0.000 1.484 24 N HN 0.133 nan 8.380 nan 0.000 0.526 25 Q N 3.087 122.919 119.800 0.052 0.000 2.083 25 Q HA 0.009 4.307 4.340 -0.071 0.000 0.198 25 Q C 1.567 177.625 176.000 0.098 0.000 0.969 25 Q CA 1.882 57.726 55.803 0.068 0.000 0.838 25 Q CB 0.087 28.857 28.738 0.054 0.000 0.900 25 Q HN 0.701 nan 8.270 nan 0.000 0.436 26 A N 0.840 123.720 122.820 0.101 0.000 1.978 26 A HA -0.112 4.166 4.320 -0.071 0.000 0.220 26 A C 0.946 178.674 177.584 0.241 0.000 1.170 26 A CA 1.118 53.240 52.037 0.141 0.000 0.636 26 A CB -0.144 18.913 19.000 0.095 0.000 0.810 26 A HN 0.249 nan 8.150 nan 0.000 0.448 30 P HA 0.270 nan 4.420 nan 0.000 0.279 30 P C 0.198 177.424 177.300 -0.123 0.000 1.252 30 P CA -0.262 62.684 63.100 -0.257 0.000 0.811 30 P CB 1.541 32.665 31.700 -0.961 0.000 1.035 31 S N -0.364 115.358 115.700 0.037 0.000 2.428 31 S HA -0.003 4.424 4.470 -0.071 0.000 0.230 31 S C 1.022 175.562 174.600 -0.099 0.000 1.014 31 S CA 1.182 59.415 58.200 0.055 0.000 0.957 31 S CB -0.480 62.894 63.200 0.291 0.000 0.784 31 S HN 0.796 nan 8.310 nan 0.000 0.499 32 T N -0.860 113.618 114.554 -0.127 0.000 2.909 32 T HA 0.606 4.913 4.350 -0.071 0.000 0.299 32 T C -0.356 174.113 174.700 -0.385 0.000 1.073 32 T CA -0.811 61.128 62.100 -0.267 0.000 0.999 32 T CB 1.816 70.537 68.868 -0.245 0.000 1.098 32 T HN -0.100 nan 8.240 nan 0.000 0.477 33 S N 1.764 117.144 115.700 -0.534 0.000 2.608 33 S HA 0.684 5.112 4.470 -0.071 0.000 0.261 33 S C 0.356 174.716 174.600 -0.401 0.000 1.314 33 S CA -0.702 57.069 58.200 -0.714 0.000 0.992 33 S CB 0.400 62.703 63.200 -1.494 0.000 0.935 33 S HN 1.195 nan 8.310 nan 0.000 0.564 34 S N -0.200 115.371 115.700 -0.216 0.000 2.579 34 S HA 0.772 5.200 4.470 -0.071 0.000 0.272 34 S C -1.141 173.579 174.600 0.200 0.000 1.141 34 S CA -0.896 57.348 58.200 0.073 0.000 0.843 34 S CB 0.825 64.114 63.200 0.148 0.000 1.122 34 S HN 0.542 nan 8.310 nan 0.000 0.468 35 I N 1.816 122.509 120.570 0.205 0.000 2.619 35 I HA 0.623 4.750 4.170 -0.071 0.000 0.292 35 I C -0.597 175.605 176.117 0.142 0.000 1.100 35 I CA -0.475 60.920 61.300 0.158 0.000 1.043 35 I CB 2.525 40.608 38.000 0.139 0.000 1.239 35 I HN 0.964 nan 8.210 nan 0.000 0.420 36 S N 5.401 121.173 115.700 0.121 0.000 2.588 36 S HA 0.775 5.202 4.470 -0.071 0.000 0.275 36 S C -1.235 173.431 174.600 0.110 0.000 1.130 36 S CA -0.888 57.389 58.200 0.130 0.000 0.855 36 S CB 2.093 65.388 63.200 0.159 0.000 1.116 36 S HN 0.310 nan 8.310 nan 0.000 0.472 37 L N 1.973 123.264 121.223 0.112 0.000 2.289 37 L HA 0.521 4.818 4.340 -0.071 0.000 0.285 37 L C 0.345 177.279 176.870 0.106 0.000 1.049 37 L CA 0.162 55.062 54.840 0.100 0.000 0.804 37 L CB 1.418 43.536 42.059 0.098 0.000 1.195 37 L HN 0.866 nan 8.230 nan 0.000 0.428 38 T N 4.747 119.357 114.554 0.093 0.000 2.806 38 T HA 0.562 4.869 4.350 -0.071 0.000 0.290 38 T C -0.032 174.707 174.700 0.065 0.000 0.966 38 T CA -0.346 61.812 62.100 0.097 0.000 1.060 38 T CB 0.361 69.276 68.868 0.078 0.000 0.927 38 T HN 0.254 nan 8.240 nan 0.000 0.485 39 L N 2.968 124.261 121.223 0.117 0.000 2.296 39 L HA 0.399 4.697 4.340 -0.071 0.000 0.286 39 L C 1.632 178.597 176.870 0.158 0.000 1.023 39 L CA -0.622 54.287 54.840 0.116 0.000 0.812 39 L CB 1.645 43.788 42.059 0.140 0.000 1.223 39 L HN 0.737 nan 8.230 nan 0.000 0.421 40 E N 2.203 122.439 120.200 0.061 0.000 2.150 40 E HA -0.084 4.223 4.350 -0.071 0.000 0.193 40 E C 0.362 177.177 176.600 0.359 0.000 0.985 40 E CA 0.837 57.274 56.400 0.063 0.000 0.814 40 E CB 0.467 30.150 29.700 -0.027 0.000 0.752 40 E HN 0.613 nan 8.360 nan 0.000 0.466 44 T N -1.264 113.378 114.554 0.146 0.000 2.926 44 T HA 0.883 5.191 4.350 -0.071 0.000 0.289 44 T C -0.667 174.113 174.700 0.134 0.000 1.054 44 T CA -0.213 61.956 62.100 0.115 0.000 1.015 44 T CB 1.757 70.656 68.868 0.051 0.000 1.167 44 T HN 1.370 nan 8.240 nan 0.000 0.526 45 T N -1.268 113.341 114.554 0.091 0.000 2.893 45 T HA 0.700 5.008 4.350 -0.071 0.000 0.293 45 T C -0.824 173.885 174.700 0.014 0.000 1.027 45 T CA -0.721 61.388 62.100 0.015 0.000 0.988 45 T CB 1.677 70.555 68.868 0.016 0.000 1.043 45 T HN 0.724 nan 8.240 nan 0.000 0.461 46 T N 2.103 116.645 114.554 -0.020 0.000 2.881 46 T HA 0.653 4.960 4.350 -0.071 0.000 0.290 46 T C -0.670 174.010 174.700 -0.033 0.000 1.000 46 T CA -0.655 61.443 62.100 -0.003 0.000 0.978 46 T CB 1.716 70.576 68.868 -0.013 0.000 0.997 46 T HN 0.695 nan 8.240 nan 0.000 0.443 47 S N 1.970 117.660 115.700 -0.016 0.000 2.473 47 S HA 0.751 5.178 4.470 -0.071 0.000 0.307 47 S C -0.231 174.341 174.600 -0.047 0.000 1.094 47 S CA -0.777 57.397 58.200 -0.043 0.000 1.070 47 S CB 1.305 64.484 63.200 -0.034 0.000 1.019 47 S HN 0.699 nan 8.310 nan 0.000 0.480 48 V N 0.947 120.802 119.914 -0.098 0.000 2.769 48 V HA 1.035 5.113 4.120 -0.071 0.000 0.312 48 V C -0.405 175.571 176.094 -0.197 0.000 1.061 48 V CA -0.755 61.466 62.300 -0.133 0.000 0.931 48 V CB 1.484 33.198 31.823 -0.183 0.000 1.010 48 V HN 0.923 nan 8.190 nan 0.000 0.433 49 S N 2.371 117.950 115.700 -0.201 0.000 2.570 49 S HA 0.796 5.223 4.470 -0.071 0.000 0.270 49 S C -1.068 173.400 174.600 -0.220 0.000 1.149 49 S CA -0.690 57.367 58.200 -0.238 0.000 0.837 49 S CB 1.426 64.574 63.200 -0.087 0.000 1.124 49 S HN 0.672 nan 8.310 nan 0.000 0.465 50 F N 1.096 121.023 119.950 -0.038 0.000 2.418 50 F HA 0.492 4.976 4.527 -0.070 0.000 0.341 50 F C 0.551 176.379 175.800 0.046 0.000 1.120 50 F CA -0.745 57.253 58.000 -0.003 0.000 1.232 50 F CB 0.345 39.317 39.000 -0.046 0.000 1.175 50 F HN 0.452 nan 8.300 nan 0.000 0.569 51 L N 3.878 125.302 121.223 0.336 0.000 2.399 51 L HA 0.428 4.725 4.340 -0.071 0.000 0.265 51 L C -2.025 174.963 176.870 0.195 0.000 1.089 51 L CA -1.930 53.056 54.840 0.243 0.000 0.802 51 L CB 0.766 42.991 42.059 0.277 0.000 1.180 51 L HN 0.404 nan 8.230 nan 0.000 0.454 52 P HA -0.014 nan 4.420 nan 0.000 0.271 52 P C -0.394 176.975 177.300 0.114 0.000 1.244 52 P CA -0.241 62.922 63.100 0.104 0.000 0.793 52 P CB 0.356 32.107 31.700 0.086 0.000 0.984 53 D N -1.410 119.032 120.400 0.071 0.000 2.348 53 D HA -0.119 4.478 4.640 -0.071 0.000 0.216 53 D C 1.044 177.403 176.300 0.097 0.000 0.970 53 D CA 1.208 55.245 54.000 0.063 0.000 0.889 53 D CB -1.309 39.502 40.800 0.018 0.000 0.912 53 D HN 0.399 nan 8.370 nan 0.000 0.524 54 T N -3.123 111.490 114.554 0.098 0.000 3.113 54 T HA 0.391 4.699 4.350 -0.071 0.000 0.256 54 T C 1.079 175.855 174.700 0.125 0.000 1.131 54 T CA -0.010 62.147 62.100 0.097 0.000 1.074 54 T CB -0.282 68.626 68.868 0.067 0.000 0.944 54 T HN 0.296 nan 8.240 nan 0.000 0.516 55 A N 1.968 124.896 122.820 0.180 0.000 2.425 55 A HA 0.485 4.763 4.320 -0.071 0.000 0.242 55 A C 1.483 179.175 177.584 0.179 0.000 1.077 55 A CA 0.215 52.358 52.037 0.176 0.000 0.781 55 A CB 0.214 19.364 19.000 0.252 0.000 1.020 55 A HN 0.523 nan 8.150 nan 0.000 0.494 56 T N -2.293 112.208 114.554 -0.088 0.000 3.040 56 T HA 0.433 4.741 4.350 -0.071 0.000 0.266 56 T C 0.301 174.502 174.700 -0.833 0.000 1.005 56 T CA 0.590 62.563 62.100 -0.212 0.000 0.906 56 T CB -0.611 68.204 68.868 -0.087 0.000 1.082 56 T HN 1.679 nan 8.240 nan 0.000 0.531 57 S N -0.017 114.972 115.700 -1.185 0.000 2.587 57 S HA 0.473 4.901 4.470 -0.071 0.000 0.269 57 S C -1.857 172.325 174.600 -0.696 0.000 1.154 57 S CA -1.058 56.392 58.200 -1.250 0.000 0.824 57 S CB 1.174 64.091 63.200 -0.472 0.000 1.118 57 S HN 0.086 nan 8.310 nan 0.000 0.462 58 D N 1.331 121.614 120.400 -0.195 0.000 2.390 58 D HA 0.253 4.850 4.640 -0.071 0.000 0.236 58 D C -0.146 176.276 176.300 0.204 0.000 1.189 58 D CA 0.525 54.628 54.000 0.172 0.000 0.887 58 D CB 0.311 41.263 40.800 0.253 0.000 1.198 58 D HN 0.543 nan 8.370 nan 0.000 0.444 59 Q N 0.116 120.060 119.800 0.240 0.000 2.347 59 Q HA 0.463 4.760 4.340 -0.071 0.000 0.271 59 Q C -1.257 174.859 176.000 0.193 0.000 1.064 59 Q CA -0.791 55.182 55.803 0.283 0.000 0.800 59 Q CB 2.451 31.353 28.738 0.272 0.000 1.304 59 Q HN 0.318 nan 8.270 nan 0.000 0.438 60 F N 2.831 122.598 119.950 -0.305 0.000 2.539 60 F HA 0.487 4.975 4.527 -0.065 0.000 0.328 60 F C -1.990 173.602 175.800 -0.347 0.000 1.148 60 F CA -1.206 56.580 58.000 -0.356 0.000 0.940 60 F CB 0.777 39.414 39.000 -0.605 0.000 1.194 60 F HN 0.463 nan 8.300 nan 0.000 0.438 61 Y N 6.106 126.395 120.300 -0.018 0.000 2.393 61 Y HA 0.665 5.172 4.550 -0.072 0.000 0.341 61 Y C -0.258 175.473 175.900 -0.282 0.000 0.988 61 Y CA -0.920 57.067 58.100 -0.188 0.000 1.078 61 Y CB 2.011 40.450 38.460 -0.033 0.000 1.203 61 Y HN 0.367 nan 8.280 nan 0.000 0.453 62 I N 3.256 123.707 120.570 -0.199 0.000 2.418 62 I HA 0.234 4.361 4.170 -0.071 0.000 0.287 62 I C -0.640 175.460 176.117 -0.029 0.000 1.008 62 I CA -0.905 60.319 61.300 -0.126 0.000 1.104 62 I CB 1.359 39.221 38.000 -0.230 0.000 1.264 62 I HN 0.716 nan 8.210 nan 0.000 0.438 63 N N 5.022 123.727 118.700 0.008 0.000 2.716 63 N HA -0.211 4.487 4.740 -0.071 0.000 0.250 63 N C 0.907 176.428 175.510 0.019 0.000 1.033 63 N CA 1.421 54.476 53.050 0.008 0.000 0.727 63 N CB -1.031 37.453 38.487 -0.005 0.000 0.950 63 N HN 1.147 nan 8.380 nan 0.000 0.541 64 G N -2.118 106.708 108.800 0.044 0.000 2.184 64 G HA2 -0.305 3.613 3.960 -0.071 0.000 0.264 64 G HA3 -0.305 3.613 3.960 -0.071 0.000 0.264 64 G C -0.049 174.962 174.900 0.184 0.000 0.975 64 G CA 0.411 45.542 45.100 0.052 0.000 0.642 64 G HN 0.418 nan 8.290 nan 0.000 0.536 65 I N 1.007 121.670 120.570 0.155 0.000 2.339 65 I HA 0.457 4.585 4.170 -0.071 0.000 0.290 65 I C 0.596 176.718 176.117 0.007 0.000 0.994 65 I CA -1.852 59.505 61.300 0.096 0.000 1.191 65 I CB 1.068 39.065 38.000 -0.005 0.000 1.343 65 I HN 0.103 nan 8.210 nan 0.000 0.458 66 L N 7.414 128.594 121.223 -0.072 0.000 2.499 66 L HA 0.057 4.354 4.340 -0.071 0.000 0.273 66 L C 0.555 177.295 176.870 -0.216 0.000 1.195 66 L CA 0.610 55.210 54.840 -0.400 0.000 0.882 66 L CB 0.078 41.941 42.059 -0.327 0.000 1.133 66 L HN 0.489 nan 8.230 nan 0.000 0.483 67 Q N 2.655 122.318 119.800 -0.228 0.000 2.249 67 Q HA 0.251 4.549 4.340 -0.071 0.000 0.226 67 Q C -0.065 175.998 176.000 0.105 0.000 0.983 67 Q CA -0.547 55.162 55.803 -0.157 0.000 0.930 67 Q CB 0.688 29.154 28.738 -0.453 0.000 1.193 67 Q HN 0.821 nan 8.270 nan 0.000 0.508 68 N N -0.286 118.462 118.700 0.080 0.000 2.322 68 N HA -0.038 4.660 4.740 -0.071 0.000 0.270 68 N C 0.140 175.762 175.510 0.188 0.000 1.286 68 N CA -0.097 53.006 53.050 0.089 0.000 0.948 68 N CB 0.323 38.833 38.487 0.039 0.000 1.164 68 N HN 0.241 nan 8.380 nan 0.000 0.551 69 D N -0.516 119.928 120.400 0.074 0.000 2.117 69 D HA -0.123 4.474 4.640 -0.071 0.000 0.197 69 D C 1.332 177.707 176.300 0.125 0.000 0.987 69 D CA 1.247 55.287 54.000 0.067 0.000 0.829 69 D CB -0.124 40.682 40.800 0.010 0.000 0.961 69 D HN 0.664 nan 8.370 nan 0.000 0.460 70 E N 0.490 120.751 120.200 0.103 0.000 2.077 70 E HA -0.152 4.155 4.350 -0.071 0.000 0.193 70 E C 1.942 178.622 176.600 0.133 0.000 0.989 70 E CA 0.682 57.141 56.400 0.098 0.000 0.800 70 E CB 0.094 29.838 29.700 0.074 0.000 0.746 70 E HN 0.252 nan 8.360 nan 0.000 0.452 71 E N 0.257 120.562 120.200 0.174 0.000 2.106 71 E HA -0.144 4.164 4.350 -0.071 0.000 0.192 71 E C 2.009 178.741 176.600 0.221 0.000 0.984 71 E CA 0.876 57.414 56.400 0.230 0.000 0.806 71 E CB -0.279 29.587 29.700 0.276 0.000 0.750 71 E HN 0.494 nan 8.360 nan 0.000 0.458 72 H N 0.224 119.395 119.070 0.169 0.000 2.387 72 H HA -0.044 4.471 4.556 -0.069 0.000 0.299 72 H C 2.023 177.391 175.328 0.066 0.000 1.090 72 H CA 1.675 57.795 56.048 0.120 0.000 1.332 72 H CB 0.073 29.874 29.762 0.066 0.000 1.386 72 H HN 0.135 nan 8.280 nan 0.000 0.516 73 T N 1.210 115.865 114.554 0.169 0.000 2.684 73 T HA -0.127 4.180 4.350 -0.071 0.000 0.267 73 T C 1.999 176.740 174.700 0.068 0.000 1.036 73 T CA 1.257 63.418 62.100 0.101 0.000 1.148 73 T CB -0.019 68.898 68.868 0.081 0.000 0.863 73 T HN 0.381 nan 8.240 nan 0.000 0.436 74 K N 0.676 121.112 120.400 0.061 0.000 2.032 74 K HA -0.098 4.179 4.320 -0.071 0.000 0.209 74 K C 2.350 178.938 176.600 -0.020 0.000 1.048 74 K CA 1.687 57.991 56.287 0.029 0.000 0.927 74 K CB -0.469 32.053 32.500 0.036 0.000 0.712 74 K HN 0.523 nan 8.250 nan 0.000 0.441 75 I N -1.468 119.052 120.570 -0.083 0.000 2.286 75 I HA -0.119 4.008 4.170 -0.071 0.000 0.245 75 I C 1.949 178.044 176.117 -0.038 0.000 1.104 75 I CA 1.397 62.598 61.300 -0.165 0.000 1.397 75 I CB -0.315 37.418 38.000 -0.445 0.000 1.072 75 I HN -0.165 nan 8.210 nan 0.000 0.417 76 S N 1.394 117.109 115.700 0.026 0.000 2.402 76 S HA -0.005 4.423 4.470 -0.071 0.000 0.229 76 S C 2.274 176.911 174.600 0.061 0.000 1.021 76 S CA 1.145 59.392 58.200 0.079 0.000 0.974 76 S CB -0.612 62.660 63.200 0.120 0.000 0.800 76 S HN 0.694 nan 8.310 nan 0.000 0.484 77 A N 1.817 124.662 122.820 0.043 0.000 1.940 77 A HA -0.089 4.189 4.320 -0.071 0.000 0.219 77 A C 1.966 179.570 177.584 0.032 0.000 1.176 77 A CA 1.180 53.235 52.037 0.030 0.000 0.631 77 A CB -0.516 18.501 19.000 0.028 0.000 0.814 77 A HN 0.406 nan 8.150 nan 0.000 0.446 78 I N -0.229 120.372 120.570 0.052 0.000 2.233 78 I HA -0.159 3.969 4.170 -0.071 0.000 0.243 78 I C 2.432 178.663 176.117 0.190 0.000 1.093 78 I CA 1.087 62.455 61.300 0.114 0.000 1.380 78 I CB -1.224 36.836 38.000 0.101 0.000 1.067 78 I HN 0.287 nan 8.210 nan 0.000 0.413 79 I N 0.973 121.618 120.570 0.125 0.000 2.264 79 I HA -0.305 3.822 4.170 -0.071 0.000 0.248 79 I C 1.841 177.973 176.117 0.024 0.000 1.111 79 I CA 1.353 62.725 61.300 0.120 0.000 1.382 79 I CB -0.450 37.630 38.000 0.134 0.000 1.060 79 I HN 0.179 nan 8.210 nan 0.000 0.418 80 D N 0.479 120.888 120.400 0.015 0.000 2.351 80 D HA -0.157 4.441 4.640 -0.071 0.000 0.216 80 D C 2.086 178.318 176.300 -0.113 0.000 0.968 80 D CA 0.847 54.819 54.000 -0.047 0.000 0.899 80 D CB -0.125 40.667 40.800 -0.013 0.000 0.907 80 D HN 0.500 nan 8.370 nan 0.000 0.514 81 Q N -1.268 118.456 119.800 -0.126 0.000 2.378 81 Q HA 0.001 4.299 4.340 -0.071 0.000 0.205 81 Q C 1.104 176.771 176.000 -0.555 0.000 0.954 81 Q CA 0.619 56.220 55.803 -0.336 0.000 0.901 81 Q CB 0.194 28.674 28.738 -0.431 0.000 0.981 81 Q HN 0.339 nan 8.270 nan 0.000 0.483 82 F N -0.437 119.340 119.950 -0.290 0.000 2.592 82 F HA 0.185 4.657 4.527 -0.092 0.000 0.280 82 F C 1.093 176.517 175.800 -0.628 0.000 1.083 82 F CA -0.495 57.268 58.000 -0.395 0.000 1.365 82 F CB 0.461 39.209 39.000 -0.420 0.000 1.100 82 F HN -0.184 nan 8.300 nan 0.000 0.633 83 R N 1.592 121.707 120.500 -0.641 0.000 2.490 83 R HA 0.163 4.460 4.340 -0.071 0.000 0.280 83 R C -0.311 175.876 176.300 -0.188 0.000 1.077 83 R CA -0.173 55.576 56.100 -0.586 0.000 1.065 83 R CB 0.493 30.552 30.300 -0.402 0.000 1.003 83 R HN 0.028 nan 8.270 nan 0.000 0.470 84 Q N 3.335 123.101 119.800 -0.057 0.000 2.215 84 Q HA 0.370 4.667 4.340 -0.071 0.000 0.256 84 Q C -2.252 173.730 176.000 -0.030 0.000 0.972 84 Q CA -2.292 53.492 55.803 -0.031 0.000 0.889 84 Q CB 1.346 30.087 28.738 0.005 0.000 1.281 84 Q HN 0.561 nan 8.270 nan 0.000 0.456 85 P HA -0.004 nan 4.420 nan 0.000 0.261 85 P C 0.587 177.859 177.300 -0.048 0.000 1.173 85 P CA 1.302 64.377 63.100 -0.042 0.000 0.760 85 P CB 0.253 31.933 31.700 -0.033 0.000 0.783 86 G N 1.522 110.278 108.800 -0.073 0.000 2.213 86 G HA2 -0.224 3.694 3.960 -0.071 0.000 0.236 86 G HA3 -0.224 3.694 3.960 -0.071 0.000 0.236 86 G C 0.168 175.000 174.900 -0.113 0.000 0.991 86 G CA -0.339 44.710 45.100 -0.085 0.000 0.629 86 G HN 0.568 nan 8.290 nan 0.000 0.517 87 Q N 0.535 120.278 119.800 -0.095 0.000 2.317 87 Q HA 0.664 4.961 4.340 -0.071 0.000 0.229 87 Q C 0.813 176.706 176.000 -0.178 0.000 0.984 87 Q CA -0.070 55.664 55.803 -0.114 0.000 0.911 87 Q CB 1.188 29.962 28.738 0.059 0.000 1.217 87 Q HN 0.738 nan 8.270 nan 0.000 0.501 88 A N 0.996 123.665 122.820 -0.252 0.000 2.386 88 A HA 0.250 4.528 4.320 -0.071 0.000 0.246 88 A C -0.617 176.988 177.584 0.035 0.000 1.089 88 A CA -0.240 51.698 52.037 -0.166 0.000 0.790 88 A CB 0.037 18.942 19.000 -0.159 0.000 1.042 88 A HN 0.518 nan 8.150 nan 0.000 0.497 89 F N -0.176 119.907 119.950 0.222 0.000 2.440 89 F HA 0.401 4.885 4.527 -0.072 0.000 0.323 89 F C 0.651 176.643 175.800 0.319 0.000 1.192 89 F CA 0.138 58.287 58.000 0.248 0.000 1.252 89 F CB 0.623 39.725 39.000 0.171 0.000 1.214 89 F HN 0.205 nan 8.300 nan 0.000 0.578 90 V N 1.860 122.062 119.914 0.479 0.000 2.604 90 V HA 0.356 4.433 4.120 -0.071 0.000 0.305 90 V C -0.086 176.137 176.094 0.215 0.000 1.043 90 V CA -1.175 61.288 62.300 0.272 0.000 0.888 90 V CB 1.740 33.688 31.823 0.209 0.000 0.995 90 V HN 0.689 nan 8.190 nan 0.000 0.429 94 T N 2.257 116.942 114.554 0.217 0.000 2.794 94 T HA 0.401 4.708 4.350 -0.071 0.000 0.280 94 T C -0.686 174.070 174.700 0.094 0.000 0.987 94 T CA -0.488 61.710 62.100 0.164 0.000 0.993 94 T CB 1.360 70.387 68.868 0.265 0.000 0.939 94 T HN 0.243 nan 8.240 nan 0.000 0.449 95 Q N 2.978 122.817 119.800 0.065 0.000 2.331 95 Q HA 0.492 4.790 4.340 -0.071 0.000 0.267 95 Q C -1.087 174.932 176.000 0.032 0.000 1.006 95 Q CA -0.632 55.196 55.803 0.041 0.000 0.818 95 Q CB 0.939 29.700 28.738 0.038 0.000 1.276 95 Q HN 0.500 nan 8.270 nan 0.000 0.450 96 N N 3.866 122.569 118.700 0.005 0.000 2.491 96 N HA 0.371 5.068 4.740 -0.071 0.000 0.274 96 N C -1.327 174.151 175.510 -0.053 0.000 1.023 96 N CA -0.336 52.697 53.050 -0.028 0.000 0.902 96 N CB 0.756 39.235 38.487 -0.013 0.000 1.267 96 N HN 0.571 nan 8.380 nan 0.000 0.503 100 T N -1.758 112.788 114.554 -0.013 0.000 2.803 100 T HA -0.132 4.175 4.350 -0.071 0.000 0.269 100 T C 1.576 176.276 174.700 -0.001 0.000 1.052 100 T CA 1.540 63.637 62.100 -0.006 0.000 1.136 100 T CB -0.542 68.325 68.868 -0.002 0.000 0.864 100 T HN 0.554 nan 8.240 nan 0.000 0.467 101 A N 1.259 124.078 122.820 -0.001 0.000 2.172 101 A HA 0.494 4.772 4.320 -0.071 0.000 0.216 101 A C 2.612 180.195 177.584 -0.001 0.000 1.154 101 A CA 1.235 53.274 52.037 0.002 0.000 0.701 101 A CB -1.016 17.986 19.000 0.004 0.000 0.789 101 A HN 0.762 nan 8.150 nan 0.000 0.465 102 A N -1.406 121.410 122.820 -0.006 0.000 2.119 102 A HA 0.369 4.646 4.320 -0.071 0.000 0.216 102 A C 1.919 179.502 177.584 -0.000 0.000 1.152 102 A CA 1.258 53.291 52.037 -0.007 0.000 0.708 102 A CB -0.888 18.102 19.000 -0.016 0.000 0.805 102 A HN 1.824 nan 8.150 nan 0.000 0.460 103 G N -1.529 107.273 108.800 0.004 0.000 2.160 103 G HA2 -0.181 3.737 3.960 -0.071 0.000 0.251 103 G HA3 -0.181 3.737 3.960 -0.071 0.000 0.251 103 G C 0.024 174.938 174.900 0.024 0.000 1.008 103 G CA 0.340 45.448 45.100 0.013 0.000 0.724 103 G HN 1.017 nan 8.290 nan 0.000 0.514 104 L N 1.790 123.024 121.223 0.018 0.000 2.325 104 L HA 0.694 4.992 4.340 -0.071 0.000 0.284 104 L C 0.810 177.703 176.870 0.037 0.000 1.089 104 L CA -0.125 54.733 54.840 0.030 0.000 0.836 104 L CB 1.142 43.208 42.059 0.012 0.000 1.184 104 L HN 0.314 nan 8.230 nan 0.000 0.444 105 S N 2.952 118.686 115.700 0.057 0.000 2.465 105 S HA 0.113 4.541 4.470 -0.071 0.000 0.280 105 S C 1.302 175.947 174.600 0.076 0.000 1.232 105 S CA 0.054 58.294 58.200 0.067 0.000 1.066 105 S CB 0.504 63.754 63.200 0.083 0.000 0.929 105 S HN 0.858 nan 8.310 nan 0.000 0.494 106 S N 4.140 119.883 115.700 0.072 0.000 2.382 106 S HA -0.107 4.320 4.470 -0.071 0.000 0.228 106 S C 2.172 176.870 174.600 0.164 0.000 1.027 106 S CA 1.410 59.668 58.200 0.096 0.000 0.991 106 S CB -0.502 62.741 63.200 0.071 0.000 0.823 106 S HN 0.828 nan 8.310 nan 0.000 0.469 107 S N 1.040 116.846 115.700 0.176 0.000 2.348 107 S HA -0.106 4.322 4.470 -0.071 0.000 0.221 107 S C 2.136 176.823 174.600 0.144 0.000 1.033 107 S CA 1.723 60.063 58.200 0.234 0.000 1.010 107 S CB -0.567 62.755 63.200 0.204 0.000 0.891 107 S HN 0.460 nan 8.310 nan 0.000 0.442 108 S N 0.122 115.892 115.700 0.118 0.000 2.355 108 S HA -0.071 4.357 4.470 -0.071 0.000 0.222 108 S C 2.165 176.822 174.600 0.095 0.000 1.031 108 S CA 1.806 60.068 58.200 0.104 0.000 0.993 108 S CB -0.887 62.381 63.200 0.113 0.000 0.859 108 S HN 0.623 nan 8.310 nan 0.000 0.453 109 S N 0.217 115.973 115.700 0.094 0.000 2.370 109 S HA -0.041 4.387 4.470 -0.071 0.000 0.226 109 S C 1.988 176.624 174.600 0.060 0.000 1.033 109 S CA 1.776 60.024 58.200 0.080 0.000 1.011 109 S CB -1.078 62.166 63.200 0.072 0.000 0.852 109 S HN 0.688 nan 8.310 nan 0.000 0.457 110 G N 1.234 110.077 108.800 0.072 0.000 2.422 110 G HA2 -0.088 3.830 3.960 -0.071 0.000 0.218 110 G HA3 -0.088 3.830 3.960 -0.071 0.000 0.218 110 G C 1.437 176.321 174.900 -0.027 0.000 1.146 110 G CA 0.808 45.932 45.100 0.041 0.000 0.769 110 G HN 0.515 nan 8.290 nan 0.000 0.547 111 L N 0.545 121.759 121.223 -0.016 0.000 2.046 111 L HA -0.075 4.222 4.340 -0.071 0.000 0.208 111 L C 3.179 180.073 176.870 0.039 0.000 1.077 111 L CA 1.118 55.942 54.840 -0.027 0.000 0.747 111 L CB -0.320 41.741 42.059 0.002 0.000 0.896 111 L HN 0.174 nan 8.230 nan 0.000 0.432 112 S N -0.439 115.313 115.700 0.087 0.000 2.368 112 S HA -0.172 4.255 4.470 -0.071 0.000 0.225 112 S C 2.151 176.830 174.600 0.132 0.000 1.030 112 S CA 1.241 59.555 58.200 0.190 0.000 0.999 112 S CB -0.220 63.120 63.200 0.233 0.000 0.844 112 S HN 0.502 nan 8.310 nan 0.000 0.459 113 A N 1.029 123.854 122.820 0.008 0.000 1.933 113 A HA -0.038 4.240 4.320 -0.071 0.000 0.218 113 A C 2.073 179.618 177.584 -0.065 0.000 1.175 113 A CA 1.276 53.270 52.037 -0.072 0.000 0.628 113 A CB -0.650 18.302 19.000 -0.081 0.000 0.814 113 A HN 0.447 nan 8.150 nan 0.000 0.444 114 L N -0.029 121.161 121.223 -0.055 0.000 2.083 114 L HA -0.120 4.178 4.340 -0.071 0.000 0.209 114 L C 2.342 179.154 176.870 -0.097 0.000 1.083 114 L CA 1.787 56.572 54.840 -0.092 0.000 0.752 114 L CB -0.464 41.526 42.059 -0.114 0.000 0.899 114 L HN 0.157 nan 8.230 nan 0.000 0.433 115 V N -0.215 119.706 119.914 0.012 0.000 2.255 115 V HA -0.336 3.742 4.120 -0.071 0.000 0.247 115 V C 2.602 178.670 176.094 -0.043 0.000 1.051 115 V CA 2.259 64.597 62.300 0.064 0.000 1.018 115 V CB -0.679 31.298 31.823 0.258 0.000 0.641 115 V HN 0.462 nan 8.190 nan 0.000 0.445 116 K N 0.040 120.465 120.400 0.042 0.000 2.057 116 K HA -0.111 4.166 4.320 -0.071 0.000 0.207 116 K C 2.324 178.841 176.600 -0.139 0.000 1.049 116 K CA 1.436 57.706 56.287 -0.030 0.000 0.931 116 K CB -0.443 31.985 32.500 -0.120 0.000 0.714 116 K HN 0.468 nan 8.250 nan 0.000 0.440 117 A N 1.026 123.748 122.820 -0.163 0.000 1.902 117 A HA -0.197 4.081 4.320 -0.071 0.000 0.217 117 A C 2.408 179.852 177.584 -0.233 0.000 1.181 117 A CA 1.519 53.448 52.037 -0.179 0.000 0.623 117 A CB -0.996 17.909 19.000 -0.160 0.000 0.818 117 A HN 0.417 nan 8.150 nan 0.000 0.443 118 C N -0.858 118.237 119.300 -0.342 0.000 2.425 118 C HA -0.087 4.331 4.460 -0.071 0.000 0.277 118 C C 2.455 177.178 174.990 -0.446 0.000 1.280 118 C CA 1.252 60.025 59.018 -0.409 0.000 1.744 118 C CB -1.250 25.958 27.740 -0.887 0.000 1.989 118 C HN 0.811 nan 8.230 nan 0.000 0.491 119 D N -0.162 119.887 120.400 -0.585 0.000 2.149 119 D HA -0.221 4.376 4.640 -0.071 0.000 0.198 119 D C 2.243 178.550 176.300 0.011 0.000 0.990 119 D CA 1.559 55.495 54.000 -0.106 0.000 0.839 119 D CB -0.210 40.629 40.800 0.065 0.000 0.948 119 D HN 0.609 nan 8.370 nan 0.000 0.460 120 Q N -0.856 118.905 119.800 -0.065 0.000 2.062 120 Q HA -0.084 4.213 4.340 -0.071 0.000 0.196 120 Q C 2.132 178.091 176.000 -0.068 0.000 0.967 120 Q CA 0.672 56.446 55.803 -0.048 0.000 0.832 120 Q CB -0.129 28.562 28.738 -0.079 0.000 0.899 120 Q HN 0.349 nan 8.270 nan 0.000 0.442 121 L N -0.221 120.906 121.223 -0.159 0.000 2.056 121 L HA -0.069 4.229 4.340 -0.071 0.000 0.207 121 L C 1.375 178.087 176.870 -0.263 0.000 1.078 121 L CA 1.724 56.373 54.840 -0.317 0.000 0.749 121 L CB -0.268 41.418 42.059 -0.622 0.000 0.901 121 L HN 0.232 nan 8.230 nan 0.000 0.433 122 F N -0.561 119.407 119.950 0.030 0.000 2.765 122 F HA 0.147 4.630 4.527 -0.073 0.000 0.302 122 F C 0.889 176.765 175.800 0.128 0.000 1.111 122 F CA 0.302 58.393 58.000 0.151 0.000 1.359 122 F CB -0.296 38.823 39.000 0.198 0.000 1.097 122 F HN 0.115 nan 8.300 nan 0.000 0.577 123 D N 0.616 121.145 120.400 0.214 0.000 2.746 123 D HA -0.196 4.401 4.640 -0.071 0.000 0.236 123 D C 1.175 177.582 176.300 0.178 0.000 1.129 123 D CA 1.102 55.193 54.000 0.152 0.000 0.691 123 D CB -1.043 39.825 40.800 0.113 0.000 1.077 123 D HN 0.412 nan 8.370 nan 0.000 0.432 124 T N -3.319 111.376 114.554 0.235 0.000 3.067 124 T HA -0.023 4.285 4.350 -0.071 0.000 0.261 124 T C 1.201 175.992 174.700 0.152 0.000 1.110 124 T CA 0.871 63.100 62.100 0.216 0.000 1.113 124 T CB -0.086 68.978 68.868 0.327 0.000 0.917 124 T HN 0.429 nan 8.240 nan 0.000 0.499 125 Q N 0.872 120.756 119.800 0.139 0.000 2.457 125 Q HA -0.124 4.174 4.340 -0.071 0.000 0.283 125 Q C -0.636 175.422 176.000 0.096 0.000 1.234 125 Q CA 0.017 55.879 55.803 0.100 0.000 0.877 125 Q CB -2.106 26.677 28.738 0.074 0.000 1.250 125 Q HN 0.636 nan 8.270 nan 0.000 0.481 126 L N 0.879 122.179 121.223 0.127 0.000 2.436 126 L HA 0.215 4.513 4.340 -0.071 0.000 0.265 126 L C 1.004 177.934 176.870 0.100 0.000 1.168 126 L CA -0.415 54.489 54.840 0.107 0.000 0.815 126 L CB 0.294 42.430 42.059 0.127 0.000 1.109 126 L HN 0.184 nan 8.230 nan 0.000 0.462 127 D N -0.265 120.184 120.400 0.082 0.000 2.358 127 D HA 0.009 4.606 4.640 -0.071 0.000 0.244 127 D C 0.820 177.185 176.300 0.107 0.000 1.163 127 D CA -0.623 53.430 54.000 0.088 0.000 0.945 127 D CB 0.585 41.431 40.800 0.076 0.000 1.152 127 D HN 0.634 nan 8.370 nan 0.000 0.451 128 Q N 0.804 120.680 119.800 0.127 0.000 2.096 128 Q HA -0.351 3.947 4.340 -0.071 0.000 0.204 128 Q C 1.747 177.826 176.000 0.133 0.000 0.982 128 Q CA 1.485 57.381 55.803 0.154 0.000 0.850 128 Q CB -0.259 28.575 28.738 0.160 0.000 0.901 128 Q HN 0.636 nan 8.270 nan 0.000 0.422 129 K N 0.636 121.127 120.400 0.153 0.000 2.052 129 K HA -0.250 4.027 4.320 -0.071 0.000 0.215 129 K C 2.100 178.721 176.600 0.035 0.000 1.053 129 K CA 1.958 58.315 56.287 0.116 0.000 0.934 129 K CB -0.475 32.082 32.500 0.094 0.000 0.717 129 K HN 0.323 nan 8.250 nan 0.000 0.450 130 A N 1.155 123.996 122.820 0.034 0.000 1.902 130 A HA -0.109 4.169 4.320 -0.071 0.000 0.217 130 A C 2.219 179.795 177.584 -0.013 0.000 1.181 130 A CA 1.546 53.587 52.037 0.007 0.000 0.623 130 A CB -0.548 18.461 19.000 0.016 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 L N -0.970 120.261 121.223 0.013 0.000 2.072 131 L HA -0.128 4.170 4.340 -0.071 0.000 0.205 131 L C 3.087 179.737 176.870 -0.366 0.000 1.079 131 L CA 0.970 55.814 54.840 0.006 0.000 0.752 131 L CB -0.629 41.560 42.059 0.216 0.000 0.906 131 L HN 0.412 nan 8.230 nan 0.000 0.436 132 A N -0.575 121.892 122.820 -0.588 0.000 1.933 132 A HA -0.213 4.064 4.320 -0.071 0.000 0.218 132 A C 2.283 179.592 177.584 -0.459 0.000 1.175 132 A CA 1.289 52.768 52.037 -0.931 0.000 0.628 132 A CB -0.359 18.359 19.000 -0.469 0.000 0.814 132 A HN 0.391 nan 8.150 nan 0.000 0.444 133 Q N 0.073 119.745 119.800 -0.212 0.000 2.084 133 Q HA -0.165 4.132 4.340 -0.071 0.000 0.202 133 Q C 1.973 177.992 176.000 0.032 0.000 0.978 133 Q CA 1.780 57.543 55.803 -0.066 0.000 0.844 133 Q CB -0.381 28.370 28.738 0.022 0.000 0.898 133 Q HN 0.737 nan 8.270 nan 0.000 0.426 134 K N 0.385 120.769 120.400 -0.027 0.000 2.057 134 K HA -0.068 4.210 4.320 -0.071 0.000 0.207 134 K C 2.069 178.689 176.600 0.033 0.000 1.049 134 K CA 1.158 57.461 56.287 0.026 0.000 0.931 134 K CB -0.146 32.376 32.500 0.036 0.000 0.714 134 K HN 0.136 nan 8.250 nan 0.000 0.440 135 A N 1.790 124.553 122.820 -0.095 0.000 1.969 135 A HA -0.185 4.093 4.320 -0.071 0.000 0.218 135 A C 2.039 179.548 177.584 -0.125 0.000 1.169 135 A CA 1.421 53.409 52.037 -0.082 0.000 0.635 135 A CB -0.308 18.588 19.000 -0.174 0.000 0.810 135 A HN 0.213 nan 8.150 nan 0.000 0.445 136 K N -1.290 118.962 120.400 -0.247 0.000 2.057 136 K HA -0.134 4.144 4.320 -0.071 0.000 0.207 136 K C 1.610 178.017 176.600 -0.322 0.000 1.049 136 K CA 1.605 57.623 56.287 -0.448 0.000 0.931 136 K CB -0.313 31.786 32.500 -0.669 0.000 0.714 136 K HN 0.394 nan 8.250 nan 0.000 0.440 137 F N 0.690 120.541 119.950 -0.164 0.000 2.186 137 F HA -0.105 4.348 4.527 -0.122 0.000 0.299 137 F C 2.375 178.157 175.800 -0.029 0.000 1.090 137 F CA 1.268 59.226 58.000 -0.071 0.000 1.307 137 F CB -0.200 38.767 39.000 -0.055 0.000 1.019 137 F HN 0.150 nan 8.300 nan 0.000 0.489 138 A N -1.111 121.789 122.820 0.134 0.000 1.970 138 A HA -0.034 4.244 4.320 -0.071 0.000 0.216 138 A C 1.786 179.411 177.584 0.070 0.000 1.170 138 A CA 1.611 53.706 52.037 0.095 0.000 0.645 138 A CB -0.529 18.518 19.000 0.079 0.000 0.816 138 A HN 0.326 nan 8.150 nan 0.000 0.447 139 S N -3.597 112.126 115.700 0.038 0.000 2.998 139 S HA 0.449 4.876 4.470 -0.071 0.000 0.256 139 S C 1.203 175.838 174.600 0.059 0.000 0.970 139 S CA 0.993 59.230 58.200 0.062 0.000 1.238 139 S CB -0.659 62.584 63.200 0.073 0.000 1.170 139 S HN 1.941 nan 8.310 nan 0.000 0.663 140 G N 3.358 112.142 108.800 -0.027 0.000 2.629 140 G HA2 -0.463 3.455 3.960 -0.071 0.000 0.313 140 G HA3 -0.463 3.455 3.960 -0.071 0.000 0.313 140 G C 1.292 176.175 174.900 -0.028 0.000 1.217 140 G CA 1.758 46.850 45.100 -0.013 0.000 0.994 140 G HN 1.568 nan 8.290 nan 0.000 0.549 141 S N -0.419 115.454 115.700 0.289 0.000 2.420 141 S HA -0.088 4.340 4.470 -0.071 0.000 0.237 141 S C 2.329 177.040 174.600 0.184 0.000 1.023 141 S CA 2.341 60.727 58.200 0.311 0.000 0.991 141 S CB -0.498 62.956 63.200 0.424 0.000 0.792 141 S HN 1.148 nan 8.310 nan 0.000 0.488 142 S N 2.293 118.084 115.700 0.151 0.000 2.419 142 S HA -0.105 4.323 4.470 -0.071 0.000 0.235 142 S C 2.251 176.949 174.600 0.162 0.000 1.019 142 S CA 1.247 59.536 58.200 0.148 0.000 0.982 142 S CB -0.659 62.621 63.200 0.133 0.000 0.789 142 S HN 0.923 nan 8.310 nan 0.000 0.490 143 S N 1.948 117.692 115.700 0.073 0.000 2.442 143 S HA -0.041 4.387 4.470 -0.071 0.000 0.236 143 S C 1.605 176.301 174.600 0.160 0.000 1.007 143 S CA 0.492 58.723 58.200 0.052 0.000 0.965 143 S CB -0.350 62.694 63.200 -0.262 0.000 0.773 143 S HN 0.456 nan 8.310 nan 0.000 0.504 144 R N 1.091 121.679 120.500 0.145 0.000 2.285 144 R HA 0.152 4.449 4.340 -0.071 0.000 0.213 144 R C 1.562 178.026 176.300 0.274 0.000 1.068 144 R CA 0.976 57.207 56.100 0.218 0.000 1.004 144 R CB -0.377 30.043 30.300 0.201 0.000 0.873 144 R HN 0.399 nan 8.270 nan 0.000 0.467 145 S N 0.363 116.216 115.700 0.255 0.000 2.607 145 S HA 0.043 4.470 4.470 -0.071 0.000 0.224 145 S C 0.950 175.626 174.600 0.128 0.000 0.969 145 S CA 0.291 58.612 58.200 0.202 0.000 0.927 145 S CB -0.118 63.188 63.200 0.177 0.000 0.772 145 S HN 0.244 nan 8.310 nan 0.000 0.533 146 F N 0.860 120.770 119.950 -0.067 0.000 2.546 146 F HA 0.119 4.708 4.527 0.103 0.000 0.298 146 F C 0.330 175.720 175.800 -0.683 0.000 1.120 146 F CA 0.520 58.302 58.000 -0.363 0.000 1.456 146 F CB 0.121 38.831 39.000 -0.484 0.000 1.088 146 F HN 0.132 nan 8.300 nan 0.000 0.572 147 F N -1.106 118.950 119.950 0.176 0.000 2.603 147 F HA 0.708 5.146 4.527 -0.149 0.000 0.317 147 F C 0.413 176.246 175.800 0.055 0.000 1.066 147 F CA -1.127 56.932 58.000 0.100 0.000 0.941 147 F CB 1.593 40.646 39.000 0.088 0.000 1.291 147 F HN -0.288 nan 8.300 nan 0.000 0.472 148 G N 0.378 109.303 108.800 0.210 0.000 2.547 148 G HA2 0.449 4.366 3.960 -0.071 0.000 0.291 148 G HA3 0.449 4.366 3.960 -0.071 0.000 0.291 148 G C -2.909 172.037 174.900 0.075 0.000 1.471 148 G CA -1.052 44.110 45.100 0.104 0.000 0.798 148 G HN 0.264 nan 8.290 nan 0.000 0.504 149 P HA 0.112 nan 4.420 nan 0.000 0.227 149 P C 0.322 177.657 177.300 0.058 0.000 1.161 149 P CA 0.481 63.601 63.100 0.034 0.000 0.788 149 P CB 0.604 32.315 31.700 0.018 0.000 0.822 150 V N -0.022 119.930 119.914 0.063 0.000 2.588 150 V HA 0.737 4.815 4.120 -0.071 0.000 0.304 150 V C -0.051 176.063 176.094 0.033 0.000 1.042 150 V CA -0.914 61.418 62.300 0.054 0.000 0.877 150 V CB 1.674 33.522 31.823 0.042 0.000 0.996 150 V HN 0.117 nan 8.190 nan 0.000 0.425 151 A N 3.199 126.032 122.820 0.022 0.000 2.527 151 A HA 1.072 5.350 4.320 -0.071 0.000 0.293 151 A C -0.608 176.897 177.584 -0.132 0.000 1.117 151 A CA -0.236 51.772 52.037 -0.049 0.000 0.723 151 A CB 2.112 21.194 19.000 0.137 0.000 1.313 151 A HN 1.662 nan 8.150 nan 0.000 0.411 152 A N -0.271 122.329 122.820 -0.368 0.000 2.556 152 A HA 0.715 4.993 4.320 -0.071 0.000 0.294 152 A C -1.955 175.592 177.584 -0.061 0.000 1.091 152 A CA -0.315 51.566 52.037 -0.259 0.000 0.704 152 A CB 1.194 19.930 19.000 -0.440 0.000 1.300 152 A HN 1.684 nan 8.150 nan 0.000 0.406 153 W N 2.701 123.961 121.300 -0.066 0.000 2.424 153 W HA 0.464 5.123 4.660 -0.001 0.000 0.318 153 W C -1.396 175.102 176.519 -0.035 0.000 1.016 153 W CA -1.039 56.286 57.345 -0.034 0.000 1.268 153 W CB 1.173 30.571 29.460 -0.104 0.000 1.297 153 W HN 0.723 nan 8.180 nan 0.000 0.428 154 D N 5.615 126.286 120.400 0.451 0.000 2.280 154 D HA 0.041 4.638 4.640 -0.071 0.000 0.243 154 D C 1.236 177.546 176.300 0.017 0.000 1.129 154 D CA 0.062 54.164 54.000 0.169 0.000 0.848 154 D CB 1.380 42.370 40.800 0.317 0.000 1.107 154 D HN 0.604 nan 8.370 nan 0.000 0.471 155 K N 3.057 123.301 120.400 -0.260 0.000 2.288 155 K HA -0.091 4.187 4.320 -0.071 0.000 0.201 155 K C 0.429 176.976 176.600 -0.088 0.000 1.048 155 K CA 0.797 56.941 56.287 -0.239 0.000 0.956 155 K CB 0.364 32.659 32.500 -0.341 0.000 0.746 155 K HN 0.235 nan 8.250 nan 0.000 0.461 156 D N 1.512 121.876 120.400 -0.060 0.000 2.162 156 D HA -0.092 4.505 4.640 -0.071 0.000 0.205 156 D C 2.021 178.328 176.300 0.012 0.000 0.964 156 D CA 1.727 55.713 54.000 -0.023 0.000 0.847 156 D CB 0.137 40.925 40.800 -0.019 0.000 0.988 156 D HN 0.437 nan 8.370 nan 0.000 0.480 157 S N -1.025 114.696 115.700 0.035 0.000 2.503 157 S HA 0.293 4.720 4.470 -0.071 0.000 0.215 157 S C 1.829 176.478 174.600 0.080 0.000 1.003 157 S CA 0.774 59.000 58.200 0.043 0.000 0.910 157 S CB 0.729 63.941 63.200 0.021 0.000 0.790 157 S HN 0.288 nan 8.310 nan 0.000 0.514 158 G N 1.260 110.140 108.800 0.133 0.000 2.184 158 G HA2 -0.176 3.741 3.960 -0.071 0.000 0.264 158 G HA3 -0.176 3.741 3.960 -0.071 0.000 0.264 158 G C 0.335 175.339 174.900 0.173 0.000 0.975 158 G CA 0.085 45.303 45.100 0.197 0.000 0.642 158 G HN 1.328 nan 8.290 nan 0.000 0.536 159 A N 0.554 123.477 122.820 0.171 0.000 2.407 159 A HA 0.610 4.887 4.320 -0.071 0.000 0.248 159 A C 0.475 178.197 177.584 0.230 0.000 1.082 159 A CA 0.172 52.302 52.037 0.155 0.000 0.785 159 A CB 0.283 19.350 19.000 0.112 0.000 1.020 159 A HN 0.647 nan 8.150 nan 0.000 0.489 160 I N 2.533 123.178 120.570 0.125 0.000 2.354 160 I HA 0.499 4.627 4.170 -0.071 0.000 0.292 160 I C -0.427 175.702 176.117 0.020 0.000 0.989 160 I CA -0.115 61.248 61.300 0.105 0.000 1.188 160 I CB 0.341 38.379 38.000 0.063 0.000 1.342 160 I HN 0.755 nan 8.210 nan 0.000 0.457 161 Y N 3.335 123.415 120.300 -0.367 0.000 2.656 161 Y HA 0.536 5.029 4.550 -0.094 0.000 0.334 161 Y C -0.768 174.719 175.900 -0.689 0.000 1.179 161 Y CA -1.513 56.092 58.100 -0.826 0.000 1.050 161 Y CB 1.138 39.380 38.460 -0.363 0.000 1.308 161 Y HN 0.492 nan 8.280 nan 0.000 0.456 162 K N 2.122 122.139 120.400 -0.640 0.000 2.297 162 K HA 0.564 4.841 4.320 -0.071 0.000 0.286 162 K C -1.302 175.271 176.600 -0.045 0.000 1.053 162 K CA -0.488 55.668 56.287 -0.218 0.000 0.940 162 K CB 0.858 33.352 32.500 -0.011 0.000 1.019 162 K HN 0.678 nan 8.250 nan 0.000 0.475 163 V N 4.145 124.012 119.914 -0.078 0.000 2.509 163 V HA 0.095 4.173 4.120 -0.071 0.000 0.284 163 V C 0.171 176.288 176.094 0.038 0.000 1.047 163 V CA -0.576 61.721 62.300 -0.005 0.000 0.952 163 V CB 1.325 33.110 31.823 -0.064 0.000 0.988 163 V HN 0.828 nan 8.190 nan 0.000 0.469 164 E N 2.867 123.102 120.200 0.057 0.000 2.257 164 E HA 0.410 4.718 4.350 -0.071 0.000 0.278 164 E C -0.417 176.205 176.600 0.036 0.000 1.049 164 E CA 0.124 56.550 56.400 0.043 0.000 0.876 164 E CB 0.740 30.462 29.700 0.038 0.000 1.035 164 E HN 0.792 nan 8.360 nan 0.000 0.419 165 T N 2.951 117.527 114.554 0.038 0.000 2.893 165 T HA 0.124 4.431 4.350 -0.071 0.000 0.337 165 T C -0.841 173.881 174.700 0.035 0.000 1.587 165 T CA -0.743 61.382 62.100 0.041 0.000 1.066 165 T CB 1.145 70.045 68.868 0.054 0.000 1.414 165 T HN 0.469 nan 8.240 nan 0.000 0.488 166 D N 1.950 122.370 120.400 0.033 0.000 2.369 166 D HA 0.197 4.794 4.640 -0.071 0.000 0.211 166 D C 0.711 177.021 176.300 0.017 0.000 1.077 166 D CA 0.062 54.076 54.000 0.023 0.000 0.842 166 D CB 0.399 41.211 40.800 0.019 0.000 0.947 166 D HN 0.432 nan 8.370 nan 0.000 0.509 167 L N 1.523 122.763 121.223 0.029 0.000 2.490 167 L HA 0.051 4.348 4.340 -0.071 0.000 0.274 167 L C 0.999 177.861 176.870 -0.014 0.000 1.201 167 L CA 0.598 55.444 54.840 0.011 0.000 0.869 167 L CB 0.554 42.653 42.059 0.067 0.000 1.123 167 L HN -0.311 nan 8.230 nan 0.000 0.484 175 V N 4.495 124.404 119.914 -0.008 0.000 2.368 175 V HA 0.446 4.524 4.120 -0.071 0.000 0.266 175 V C 0.242 176.355 176.094 0.032 0.000 1.045 175 V CA -0.046 62.257 62.300 0.005 0.000 0.899 175 V CB 1.265 33.095 31.823 0.012 0.000 1.006 175 V HN 0.453 nan 8.190 nan 0.000 0.470 176 L N 4.337 125.567 121.223 0.011 0.000 2.333 176 L HA 0.587 4.884 4.340 -0.071 0.000 0.269 176 L C 0.269 177.148 176.870 0.015 0.000 1.010 176 L CA -0.628 54.228 54.840 0.027 0.000 0.818 176 L CB 1.793 43.852 42.059 0.000 0.000 1.306 176 L HN 0.509 nan 8.230 nan 0.000 0.430 177 N N 0.536 119.248 118.700 0.021 0.000 2.515 177 N HA 0.497 5.194 4.740 -0.071 0.000 0.279 177 N C -0.767 174.753 175.510 0.017 0.000 1.164 177 N CA -0.319 52.741 53.050 0.017 0.000 0.982 177 N CB 2.019 40.516 38.487 0.016 0.000 1.170 177 N HN 0.645 nan 8.380 nan 0.000 0.474 178 A N 1.259 124.092 122.820 0.022 0.000 2.328 178 A HA 0.605 4.882 4.320 -0.071 0.000 0.318 178 A C -0.478 177.126 177.584 0.033 0.000 1.347 178 A CA -0.608 51.449 52.037 0.034 0.000 0.842 178 A CB 0.300 19.327 19.000 0.044 0.000 1.148 178 A HN 0.630 nan 8.150 nan 0.000 0.499 179 A N 2.770 125.609 122.820 0.031 0.000 2.305 179 A HA 0.685 4.962 4.320 -0.071 0.000 0.322 179 A C 0.524 178.128 177.584 0.035 0.000 1.187 179 A CA -0.646 51.408 52.037 0.028 0.000 0.825 179 A CB -0.019 18.994 19.000 0.022 0.000 1.164 179 A HN 0.979 nan 8.150 nan 0.000 0.498 180 K N 1.010 121.430 120.400 0.033 0.000 3.150 180 K HA -0.119 4.158 4.320 -0.071 0.000 0.267 180 K C -0.301 176.329 176.600 0.051 0.000 1.028 180 K CA 0.851 57.158 56.287 0.034 0.000 0.753 180 K CB -1.383 31.133 32.500 0.027 0.000 1.288 180 K HN 0.872 nan 8.250 nan 0.000 0.473 181 K N -0.122 120.318 120.400 0.066 0.000 2.530 181 K HA 0.008 4.286 4.320 -0.071 0.000 0.280 181 K C -1.980 174.680 176.600 0.100 0.000 1.004 181 K CA -0.458 55.894 56.287 0.107 0.000 1.071 181 K CB -0.269 32.298 32.500 0.112 0.000 0.876 181 K HN -0.046 nan 8.250 nan 0.000 0.487 182 P HA 0.133 nan 4.420 nan 0.000 0.286 182 P C 0.313 177.648 177.300 0.057 0.000 1.293 182 P CA -0.754 62.367 63.100 0.035 0.000 0.770 182 P CB 0.191 31.874 31.700 -0.028 0.000 1.206 183 I N -2.216 118.297 120.570 -0.095 0.000 3.115 183 I HA -0.054 4.073 4.170 -0.071 0.000 0.315 183 I C 0.667 176.868 176.117 0.140 0.000 1.211 183 I CA -0.289 60.970 61.300 -0.068 0.000 1.453 183 I CB -0.541 37.300 38.000 -0.265 0.000 1.307 183 I HN 0.330 nan 8.210 nan 0.000 0.568 184 S N 3.155 118.920 115.700 0.108 0.000 2.580 184 S HA -0.014 4.413 4.470 -0.071 0.000 0.261 184 S C 1.197 175.922 174.600 0.208 0.000 1.366 184 S CA 0.079 58.367 58.200 0.146 0.000 0.996 184 S CB 1.342 64.588 63.200 0.077 0.000 0.902 184 S HN 0.814 nan 8.310 nan 0.000 0.566 185 S N 0.571 116.379 115.700 0.181 0.000 2.365 185 S HA -0.205 4.222 4.470 -0.071 0.000 0.225 185 S C 2.088 176.720 174.600 0.053 0.000 1.039 185 S CA 1.698 60.023 58.200 0.209 0.000 1.033 185 S CB -0.657 62.634 63.200 0.151 0.000 0.887 185 S HN 0.789 nan 8.310 nan 0.000 0.447 186 R N 0.888 121.401 120.500 0.021 0.000 2.080 186 R HA -0.084 4.213 4.340 -0.071 0.000 0.236 186 R C 2.199 178.443 176.300 -0.094 0.000 1.137 186 R CA 1.970 58.046 56.100 -0.040 0.000 0.943 186 R CB -0.278 30.027 30.300 0.008 0.000 0.846 186 R HN 0.311 nan 8.270 nan 0.000 0.431 187 E N -0.034 120.133 120.200 -0.055 0.000 2.107 187 E HA 0.021 4.328 4.350 -0.071 0.000 0.191 187 E C 1.046 177.565 176.600 -0.136 0.000 0.982 187 E CA 0.985 57.328 56.400 -0.094 0.000 0.809 187 E CB -0.671 28.980 29.700 -0.082 0.000 0.756 187 E HN 0.478 nan 8.360 nan 0.000 0.459 191 L N 2.429 123.548 121.223 -0.173 0.000 2.046 191 L HA -0.113 4.185 4.340 -0.071 0.000 0.208 191 L C 1.914 178.746 176.870 -0.063 0.000 1.077 191 L CA 2.101 56.887 54.840 -0.091 0.000 0.747 191 L CB -0.520 41.503 42.059 -0.060 0.000 0.896 191 L HN 0.491 nan 8.230 nan 0.000 0.432 192 C N -0.633 118.642 119.300 -0.041 0.000 2.432 192 C HA -0.125 4.293 4.460 -0.071 0.000 0.277 192 C C 2.872 177.565 174.990 -0.495 0.000 1.249 192 C CA 0.929 59.920 59.018 -0.045 0.000 1.725 192 C CB -1.057 26.801 27.740 0.195 0.000 2.028 192 C HN 0.558 nan 8.230 nan 0.000 0.477 193 R N 0.966 120.915 120.500 -0.919 0.000 2.105 193 R HA -0.153 4.144 4.340 -0.071 0.000 0.239 193 R C 1.431 177.302 176.300 -0.715 0.000 1.135 193 R CA 1.941 57.130 56.100 -1.519 0.000 0.967 193 R CB -0.449 29.305 30.300 -0.910 0.000 0.861 193 R HN 0.506 nan 8.270 nan 0.000 0.442 194 D N -1.152 119.015 120.400 -0.390 0.000 2.194 194 D HA -0.068 4.530 4.640 -0.071 0.000 0.204 194 D C 1.574 177.799 176.300 -0.126 0.000 0.964 194 D CA 1.863 55.739 54.000 -0.205 0.000 0.846 194 D CB 0.325 41.040 40.800 -0.143 0.000 0.962 194 D HN 0.474 nan 8.370 nan 0.000 0.490 195 T N -3.910 110.581 114.554 -0.105 0.000 2.993 195 T HA 0.162 4.470 4.350 -0.071 0.000 0.260 195 T C 0.744 175.460 174.700 0.026 0.000 0.939 195 T CA -0.349 61.737 62.100 -0.024 0.000 0.886 195 T CB 0.128 68.995 68.868 -0.002 0.000 1.209 195 T HN -0.235 nan 8.240 nan 0.000 0.518 196 S N 3.202 118.930 115.700 0.047 0.000 2.533 196 S HA 0.281 4.708 4.470 -0.071 0.000 0.282 196 S C 1.617 176.306 174.600 0.148 0.000 1.304 196 S CA 0.213 58.486 58.200 0.122 0.000 1.063 196 S CB 1.144 64.469 63.200 0.208 0.000 0.881 196 S HN 0.678 nan 8.310 nan 0.000 0.493 197 T N -1.011 113.609 114.554 0.109 0.000 3.113 197 T HA -0.076 4.232 4.350 -0.071 0.000 0.263 197 T C 1.400 176.174 174.700 0.124 0.000 1.143 197 T CA 1.080 63.241 62.100 0.101 0.000 1.090 197 T CB -0.457 68.452 68.868 0.068 0.000 0.922 197 T HN 0.684 nan 8.240 nan 0.000 0.521 198 T N -2.399 112.247 114.554 0.154 0.000 3.085 198 T HA 0.324 4.631 4.350 -0.071 0.000 0.264 198 T C 1.128 175.971 174.700 0.239 0.000 1.019 198 T CA -0.636 61.560 62.100 0.160 0.000 0.910 198 T CB -0.589 68.350 68.868 0.118 0.000 1.059 198 T HN 0.221 nan 8.240 nan 0.000 0.542 199 F N 2.988 123.027 119.950 0.147 0.000 2.146 199 F HA 0.018 4.501 4.527 -0.073 0.000 0.298 199 F C 1.628 177.568 175.800 0.233 0.000 1.096 199 F CA 1.327 59.464 58.000 0.228 0.000 1.275 199 F CB -0.125 38.972 39.000 0.162 0.000 1.008 199 F HN 0.072 nan 8.300 nan 0.000 0.480 200 D N -0.164 120.383 120.400 0.245 0.000 2.117 200 D HA -0.243 4.355 4.640 -0.071 0.000 0.197 200 D C 2.145 178.450 176.300 0.009 0.000 0.987 200 D CA 1.369 55.433 54.000 0.107 0.000 0.829 200 D CB -0.589 40.280 40.800 0.114 0.000 0.961 200 D HN 0.441 nan 8.370 nan 0.000 0.460 201 Q N -0.356 119.476 119.800 0.053 0.000 2.084 201 Q HA -0.148 4.150 4.340 -0.071 0.000 0.202 201 Q C 2.148 178.156 176.000 0.014 0.000 0.978 201 Q CA 1.075 56.897 55.803 0.032 0.000 0.844 201 Q CB -0.236 28.541 28.738 0.065 0.000 0.898 201 Q HN 0.503 nan 8.270 nan 0.000 0.426 202 W N 0.455 121.664 121.300 -0.152 0.000 2.335 202 W HA -0.224 4.392 4.660 -0.073 0.000 0.311 202 W C 1.448 177.805 176.519 -0.271 0.000 1.213 202 W CA 1.485 58.704 57.345 -0.210 0.000 1.274 202 W CB -0.211 29.085 29.460 -0.274 0.000 1.148 202 W HN 0.075 nan 8.180 nan 0.000 0.498 203 V N 1.569 121.127 119.914 -0.593 0.000 2.343 203 V HA -0.293 3.785 4.120 -0.071 0.000 0.247 203 V C 2.297 178.133 176.094 -0.430 0.000 1.051 203 V CA 2.396 64.320 62.300 -0.625 0.000 1.036 203 V CB -0.894 30.698 31.823 -0.386 0.000 0.654 203 V HN 0.171 nan 8.190 nan 0.000 0.451 204 E N -0.309 119.729 120.200 -0.271 0.000 2.072 204 E HA -0.276 4.031 4.350 -0.071 0.000 0.191 204 E C 2.264 178.737 176.600 -0.212 0.000 0.985 204 E CA 1.316 57.601 56.400 -0.191 0.000 0.801 204 E CB -0.130 29.505 29.700 -0.108 0.000 0.750 204 E HN 0.483 nan 8.360 nan 0.000 0.452 205 Q N 0.742 120.412 119.800 -0.216 0.000 2.119 205 Q HA -0.063 4.234 4.340 -0.071 0.000 0.201 205 Q C 2.060 177.883 176.000 -0.295 0.000 0.972 205 Q CA 1.451 57.140 55.803 -0.190 0.000 0.847 205 Q CB -0.132 28.550 28.738 -0.093 0.000 0.903 205 Q HN -0.000 nan 8.270 nan 0.000 0.433 206 S N -0.005 115.385 115.700 -0.517 0.000 2.382 206 S HA -0.141 4.287 4.470 -0.071 0.000 0.228 206 S C 1.843 176.233 174.600 -0.350 0.000 1.027 206 S CA 0.966 58.805 58.200 -0.600 0.000 0.991 206 S CB -0.496 62.071 63.200 -1.055 0.000 0.823 206 S HN 0.602 nan 8.310 nan 0.000 0.469 207 A N 1.026 123.661 122.820 -0.308 0.000 1.930 207 A HA 0.022 4.300 4.320 -0.071 0.000 0.217 207 A C 2.063 179.552 177.584 -0.158 0.000 1.175 207 A CA 1.008 52.930 52.037 -0.191 0.000 0.627 207 A CB -0.533 18.364 19.000 -0.173 0.000 0.815 207 A HN 0.522 nan 8.150 nan 0.000 0.443 208 I N -0.635 119.795 120.570 -0.233 0.000 2.439 208 I HA -0.177 3.951 4.170 -0.071 0.000 0.251 208 I C 1.422 177.263 176.117 -0.461 0.000 1.139 208 I CA 1.425 62.499 61.300 -0.376 0.000 1.438 208 I CB -0.158 37.599 38.000 -0.405 0.000 1.085 208 I HN 0.236 nan 8.210 nan 0.000 0.427 209 D N 0.109 120.357 120.400 -0.252 0.000 2.117 209 D HA -0.254 4.343 4.640 -0.071 0.000 0.197 209 D C 1.811 178.077 176.300 -0.057 0.000 0.987 209 D CA 1.324 55.252 54.000 -0.120 0.000 0.829 209 D CB -0.408 40.351 40.800 -0.068 0.000 0.961 209 D HN 0.416 nan 8.370 nan 0.000 0.460 210 Y N 1.580 121.772 120.300 -0.181 0.000 2.145 210 Y HA -0.228 4.277 4.550 -0.075 0.000 0.286 210 Y C 2.433 178.260 175.900 -0.122 0.000 1.145 210 Y CA 2.014 60.039 58.100 -0.124 0.000 1.148 210 Y CB -0.386 38.001 38.460 -0.123 0.000 0.981 210 Y HN -0.040 nan 8.280 nan 0.000 0.507 211 Q N -0.227 119.481 119.800 -0.154 0.000 2.045 211 Q HA -0.216 4.082 4.340 -0.071 0.000 0.206 211 Q C 0.550 176.408 176.000 -0.238 0.000 0.991 211 Q CA 1.658 57.323 55.803 -0.229 0.000 0.851 211 Q CB -0.533 28.092 28.738 -0.188 0.000 0.911 211 Q HN 0.672 nan 8.270 nan 0.000 0.418 215 T N -0.013 114.405 114.554 -0.226 0.000 2.708 215 T HA -0.133 4.175 4.350 -0.071 0.000 0.266 215 T C 1.655 176.328 174.700 -0.045 0.000 1.037 215 T CA 1.962 63.964 62.100 -0.164 0.000 1.146 215 T CB -0.259 68.471 68.868 -0.230 0.000 0.865 215 T HN 0.156 nan 8.240 nan 0.000 0.435 216 Y N 1.317 121.592 120.300 -0.042 0.000 2.224 216 Y HA 0.045 4.553 4.550 -0.070 0.000 0.289 216 Y C 2.208 178.096 175.900 -0.020 0.000 1.146 216 Y CA -0.071 58.001 58.100 -0.046 0.000 1.182 216 Y CB -1.121 37.295 38.460 -0.073 0.000 0.983 216 Y HN 0.178 nan 8.280 nan 0.000 0.524 217 L N 0.315 121.612 121.223 0.122 0.000 2.044 217 L HA -0.195 4.103 4.340 -0.071 0.000 0.205 217 L C 2.449 179.357 176.870 0.064 0.000 1.075 217 L CA 1.792 56.684 54.840 0.087 0.000 0.747 217 L CB -0.533 41.557 42.059 0.051 0.000 0.903 217 L HN 0.220 nan 8.230 nan 0.000 0.435 218 K N -0.304 120.118 120.400 0.036 0.000 2.288 218 K HA -0.077 4.201 4.320 -0.071 0.000 0.201 218 K C 1.431 178.053 176.600 0.035 0.000 1.048 218 K CA 1.562 57.865 56.287 0.027 0.000 0.956 218 K CB -0.369 32.135 32.500 0.007 0.000 0.746 218 K HN 0.316 nan 8.250 nan 0.000 0.461 219 T N -1.837 112.748 114.554 0.052 0.000 3.145 219 T HA 0.176 4.483 4.350 -0.071 0.000 0.255 219 T C -0.349 174.388 174.700 0.062 0.000 1.039 219 T CA -0.256 61.876 62.100 0.053 0.000 0.928 219 T CB -0.722 68.183 68.868 0.061 0.000 1.029 219 T HN 0.438 nan 8.240 nan 0.000 0.554 220 N N 1.667 120.410 118.700 0.073 0.000 2.738 220 N HA -0.167 4.531 4.740 -0.071 0.000 0.249 220 N C -0.757 174.807 175.510 0.091 0.000 1.047 220 N CA 0.270 53.369 53.050 0.081 0.000 0.707 220 N CB -1.149 37.372 38.487 0.056 0.000 0.937 220 N HN 0.362 nan 8.380 nan 0.000 0.545 221 N N 0.593 119.347 118.700 0.091 0.000 2.955 221 N HA 0.144 4.841 4.740 -0.071 0.000 0.242 221 N C 0.216 175.729 175.510 0.005 0.000 1.123 221 N CA -0.449 52.620 53.050 0.031 0.000 0.949 221 N CB 0.050 38.528 38.487 -0.015 0.000 1.214 221 N HN 0.246 nan 8.380 nan 0.000 0.504 222 F N 2.454 122.366 119.950 -0.063 0.000 2.186 222 F HA -0.060 4.424 4.527 -0.072 0.000 0.299 222 F C 1.565 177.266 175.800 -0.164 0.000 1.090 222 F CA 1.429 59.385 58.000 -0.073 0.000 1.307 222 F CB 0.384 39.381 39.000 -0.005 0.000 1.019 222 F HN 0.359 nan 8.300 nan 0.000 0.489 223 E N 0.378 120.446 120.200 -0.221 0.000 2.077 223 E HA -0.174 4.134 4.350 -0.071 0.000 0.193 223 E C 2.094 178.355 176.600 -0.565 0.000 0.989 223 E CA 1.244 57.445 56.400 -0.331 0.000 0.800 223 E CB -0.224 29.419 29.700 -0.095 0.000 0.746 223 E HN 0.181 nan 8.360 nan 0.000 0.452 224 K N 0.170 120.225 120.400 -0.574 0.000 2.155 224 K HA 0.006 4.283 4.320 -0.071 0.000 0.203 224 K C 2.147 178.297 176.600 -0.751 0.000 1.052 224 K CA 0.483 56.261 56.287 -0.848 0.000 0.948 224 K CB -0.479 31.123 32.500 -1.495 0.000 0.728 224 K HN 0.077 nan 8.250 nan 0.000 0.448 225 V N 1.051 120.633 119.914 -0.555 0.000 2.287 225 V HA -0.225 3.853 4.120 -0.071 0.000 0.248 225 V C 2.439 178.166 176.094 -0.612 0.000 1.053 225 V CA 2.335 64.423 62.300 -0.354 0.000 1.027 225 V CB -1.044 30.633 31.823 -0.244 0.000 0.646 225 V HN 0.422 nan 8.190 nan 0.000 0.447 226 G N -1.580 106.497 108.800 -1.205 0.000 2.402 226 G HA2 -0.241 3.677 3.960 -0.071 0.000 0.216 226 G HA3 -0.241 3.677 3.960 -0.071 0.000 0.216 226 G C 1.491 175.659 174.900 -1.219 0.000 1.162 226 G CA 0.672 44.680 45.100 -1.820 0.000 0.777 226 G HN 0.533 nan 8.290 nan 0.000 0.539 227 Q N -0.699 118.555 119.800 -0.909 0.000 2.096 227 Q HA -0.067 4.231 4.340 -0.071 0.000 0.204 227 Q C 2.473 178.327 176.000 -0.245 0.000 0.982 227 Q CA 1.129 56.704 55.803 -0.380 0.000 0.850 227 Q CB -0.239 28.341 28.738 -0.264 0.000 0.901 227 Q HN 0.422 nan 8.270 nan 0.000 0.422 228 L N 0.259 121.350 121.223 -0.219 0.000 2.156 228 L HA -0.088 4.210 4.340 -0.071 0.000 0.208 228 L C 2.039 178.880 176.870 -0.047 0.000 1.095 228 L CA 1.730 56.544 54.840 -0.042 0.000 0.770 228 L CB -0.596 41.534 42.059 0.118 0.000 0.914 228 L HN 0.076 nan 8.230 nan 0.000 0.439 229 T N -0.328 114.147 114.554 -0.133 0.000 2.684 229 T HA -0.190 4.117 4.350 -0.071 0.000 0.267 229 T C 1.689 176.344 174.700 -0.074 0.000 1.036 229 T CA 1.890 63.944 62.100 -0.078 0.000 1.148 229 T CB -0.149 68.647 68.868 -0.120 0.000 0.863 229 T HN 0.476 nan 8.240 nan 0.000 0.436 230 E N 0.838 120.918 120.200 -0.200 0.000 2.072 230 E HA -0.045 4.263 4.350 -0.071 0.000 0.191 230 E C 2.597 179.166 176.600 -0.052 0.000 0.985 230 E CA 0.960 57.171 56.400 -0.315 0.000 0.801 230 E CB -0.207 29.113 29.700 -0.634 0.000 0.750 230 E HN 0.466 nan 8.360 nan 0.000 0.452 231 A N 1.920 124.728 122.820 -0.020 0.000 1.902 231 A HA -0.221 4.057 4.320 -0.071 0.000 0.217 231 A C 2.010 179.672 177.584 0.130 0.000 1.181 231 A CA 1.468 53.544 52.037 0.064 0.000 0.623 231 A CB -0.647 18.386 19.000 0.054 0.000 0.818 231 A HN 0.216 nan 8.150 nan 0.000 0.443 232 N N 0.328 119.108 118.700 0.134 0.000 2.188 232 N HA -0.120 4.578 4.740 -0.071 0.000 0.184 232 N C 1.907 177.570 175.510 0.254 0.000 1.018 232 N CA 1.376 54.564 53.050 0.229 0.000 0.858 232 N CB -0.192 38.407 38.487 0.187 0.000 0.989 232 N HN 0.371 nan 8.380 nan 0.000 0.426 233 A N 1.562 124.492 122.820 0.183 0.000 1.898 233 A HA -0.038 4.239 4.320 -0.071 0.000 0.216 233 A C 2.435 180.140 177.584 0.202 0.000 1.181 233 A CA 0.731 52.883 52.037 0.190 0.000 0.620 233 A CB -0.709 18.425 19.000 0.223 0.000 0.819 233 A HN 0.306 nan 8.150 nan 0.000 0.442 234 L N -0.499 120.852 121.223 0.212 0.000 2.046 234 L HA -0.096 4.202 4.340 -0.071 0.000 0.208 234 L C 2.042 178.975 176.870 0.104 0.000 1.077 234 L CA 0.526 55.477 54.840 0.184 0.000 0.747 234 L CB -0.772 41.411 42.059 0.206 0.000 0.896 234 L HN 0.459 nan 8.230 nan 0.000 0.432 238 A N 1.359 124.109 122.820 -0.118 0.000 2.070 238 A HA -0.131 4.146 4.320 -0.071 0.000 0.220 238 A C 2.422 179.942 177.584 -0.106 0.000 1.159 238 A CA 2.258 54.252 52.037 -0.071 0.000 0.656 238 A CB -0.790 18.205 19.000 -0.009 0.000 0.800 238 A HN 0.505 nan 8.150 nan 0.000 0.453 239 T N -2.287 112.161 114.554 -0.177 0.000 2.915 239 T HA -0.155 4.152 4.350 -0.071 0.000 0.269 239 T C 1.860 176.506 174.700 -0.089 0.000 1.071 239 T CA 2.061 64.126 62.100 -0.059 0.000 1.132 239 T CB -1.089 67.801 68.868 0.036 0.000 0.878 239 T HN 0.617 nan 8.240 nan 0.000 0.479 240 T N 1.205 115.584 114.554 -0.291 0.000 2.857 240 T HA -0.034 4.274 4.350 -0.071 0.000 0.266 240 T C 1.888 176.285 174.700 -0.506 0.000 1.048 240 T CA 1.090 62.778 62.100 -0.687 0.000 1.139 240 T CB -0.499 67.567 68.868 -1.336 0.000 0.874 240 T HN 0.702 nan 8.240 nan 0.000 0.455 241 K N 1.572 121.799 120.400 -0.288 0.000 2.525 241 K HA 0.027 4.304 4.320 -0.071 0.000 0.192 241 K C 1.512 178.073 176.600 -0.064 0.000 1.029 241 K CA 1.165 57.362 56.287 -0.150 0.000 1.029 241 K CB -0.364 32.081 32.500 -0.090 0.000 0.814 241 K HN 0.543 nan 8.250 nan 0.000 0.503 242 T N -2.700 111.826 114.554 -0.047 0.000 3.044 242 T HA 0.423 4.730 4.350 -0.071 0.000 0.260 242 T C 0.760 175.484 174.700 0.040 0.000 1.019 242 T CA -0.361 61.745 62.100 0.009 0.000 0.921 242 T CB 0.425 69.311 68.868 0.029 0.000 1.053 242 T HN 0.277 nan 8.240 nan 0.000 0.533 243 A N 1.905 124.753 122.820 0.046 0.000 2.280 243 A HA 0.634 4.912 4.320 -0.071 0.000 0.268 243 A C 0.217 177.858 177.584 0.095 0.000 1.111 243 A CA -0.628 51.473 52.037 0.106 0.000 0.814 243 A CB 0.103 19.243 19.000 0.233 0.000 1.093 243 A HN 0.359 nan 8.150 nan 0.000 0.498 244 N N 0.418 119.168 118.700 0.084 0.000 2.576 244 N HA 0.457 5.155 4.740 -0.071 0.000 0.269 244 N C -3.036 172.499 175.510 0.043 0.000 1.058 244 N CA -1.569 51.514 53.050 0.055 0.000 0.860 244 N CB 1.295 39.801 38.487 0.033 0.000 1.249 244 N HN 0.324 nan 8.380 nan 0.000 0.525 245 P HA 0.389 nan 4.420 nan 0.000 0.277 245 P C -2.720 174.666 177.300 0.144 0.000 1.240 245 P CA -1.154 61.986 63.100 0.067 0.000 0.798 245 P CB 0.101 31.825 31.700 0.040 0.000 0.979 246 P HA 0.182 nan 4.420 nan 0.000 0.271 246 P C -0.922 176.508 177.300 0.217 0.000 1.218 246 P CA 0.215 63.394 63.100 0.131 0.000 0.780 246 P CB 0.310 32.036 31.700 0.043 0.000 0.901 247 F N -1.543 118.373 119.950 -0.055 0.000 2.715 247 F HA 0.795 5.279 4.527 -0.072 0.000 0.318 247 F C -1.278 174.448 175.800 -0.123 0.000 1.141 247 F CA -1.263 56.677 58.000 -0.100 0.000 0.950 247 F CB 1.156 40.068 39.000 -0.148 0.000 1.374 247 F HN 0.340 nan 8.300 nan 0.000 0.477 248 S N -0.224 115.406 115.700 -0.117 0.000 2.533 248 S HA 0.469 4.896 4.470 -0.071 0.000 0.271 248 S C -1.075 173.454 174.600 -0.117 0.000 1.143 248 S CA -0.465 57.605 58.200 -0.216 0.000 0.891 248 S CB 0.836 63.998 63.200 -0.063 0.000 1.105 248 S HN 0.660 nan 8.310 nan 0.000 0.468 249 Y N 2.554 122.899 120.300 0.075 0.000 2.523 249 Y HA 0.413 4.921 4.550 -0.069 0.000 0.279 249 Y C 0.642 176.510 175.900 -0.052 0.000 1.139 249 Y CA 0.221 58.366 58.100 0.074 0.000 1.296 249 Y CB 0.165 38.696 38.460 0.118 0.000 1.045 249 Y HN 0.383 nan 8.280 nan 0.000 0.538 250 L N 0.303 121.519 121.223 -0.011 0.000 2.343 250 L HA 0.432 4.730 4.340 -0.071 0.000 0.275 250 L C 0.551 177.335 176.870 -0.144 0.000 1.056 250 L CA -0.686 54.012 54.840 -0.238 0.000 0.804 250 L CB 1.410 43.119 42.059 -0.584 0.000 1.203 250 L HN -0.007 nan 8.230 nan 0.000 0.440 251 T N -2.583 111.866 114.554 -0.175 0.000 2.927 251 T HA 0.268 4.576 4.350 -0.071 0.000 0.286 251 T C 0.735 175.450 174.700 0.024 0.000 1.040 251 T CA -0.861 61.219 62.100 -0.033 0.000 1.010 251 T CB 1.918 70.775 68.868 -0.017 0.000 1.177 251 T HN 0.604 nan 8.240 nan 0.000 0.546 252 K N 0.222 120.688 120.400 0.110 0.000 2.103 252 K HA -0.195 4.083 4.320 -0.071 0.000 0.207 252 K C 1.837 178.492 176.600 0.092 0.000 1.048 252 K CA 1.937 58.317 56.287 0.154 0.000 0.930 252 K CB -0.263 32.289 32.500 0.087 0.000 0.716 252 K HN 0.687 nan 8.250 nan 0.000 0.444 253 E N 0.212 120.433 120.200 0.036 0.000 2.118 253 E HA -0.159 4.149 4.350 -0.071 0.000 0.195 253 E C 1.987 178.572 176.600 -0.025 0.000 0.992 253 E CA 1.732 58.149 56.400 0.029 0.000 0.804 253 E CB -0.123 29.596 29.700 0.030 0.000 0.741 253 E HN 0.218 nan 8.360 nan 0.000 0.458 254 S N 0.016 115.630 115.700 -0.144 0.000 2.356 254 S HA -0.159 4.269 4.470 -0.071 0.000 0.223 254 S C 1.757 176.157 174.600 -0.333 0.000 1.032 254 S CA 1.213 59.227 58.200 -0.311 0.000 1.005 254 S CB -0.450 62.439 63.200 -0.519 0.000 0.867 254 S HN 0.279 nan 8.310 nan 0.000 0.449 255 Y N 2.121 122.330 120.300 -0.151 0.000 2.242 255 Y HA -0.085 4.423 4.550 -0.070 0.000 0.291 255 Y C 2.681 178.502 175.900 -0.131 0.000 1.137 255 Y CA 0.799 58.795 58.100 -0.173 0.000 1.181 255 Y CB -0.649 37.737 38.460 -0.123 0.000 0.989 255 Y HN 0.313 nan 8.280 nan 0.000 0.527 256 Q N 0.076 119.921 119.800 0.076 0.000 2.124 256 Q HA -0.040 4.257 4.340 -0.071 0.000 0.202 256 Q C 1.392 177.424 176.000 0.052 0.000 0.977 256 Q CA 0.682 56.525 55.803 0.065 0.000 0.850 256 Q CB -0.256 28.530 28.738 0.081 0.000 0.901 256 Q HN 0.404 nan 8.270 nan 0.000 0.429 260 A N 1.623 124.476 122.820 0.055 0.000 1.902 260 A HA -0.089 4.189 4.320 -0.071 0.000 0.217 260 A C 2.323 179.940 177.584 0.056 0.000 1.181 260 A CA 1.972 54.053 52.037 0.073 0.000 0.623 260 A CB -0.577 18.503 19.000 0.134 0.000 0.818 260 A HN 0.064 nan 8.150 nan 0.000 0.443 261 V N 0.191 120.137 119.914 0.053 0.000 2.295 261 V HA -0.280 3.797 4.120 -0.071 0.000 0.246 261 V C 2.431 178.567 176.094 0.070 0.000 1.049 261 V CA 2.339 64.678 62.300 0.064 0.000 1.024 261 V CB -0.715 31.195 31.823 0.145 0.000 0.648 261 V HN 0.553 nan 8.190 nan 0.000 0.447 262 K N -0.006 120.470 120.400 0.126 0.000 2.074 262 K HA -0.282 3.996 4.320 -0.071 0.000 0.209 262 K C 2.201 178.833 176.600 0.054 0.000 1.048 262 K CA 1.957 58.299 56.287 0.090 0.000 0.926 262 K CB -0.227 32.354 32.500 0.135 0.000 0.713 262 K HN 0.430 nan 8.250 nan 0.000 0.444 263 E N 1.465 121.703 120.200 0.063 0.000 2.077 263 E HA -0.138 4.169 4.350 -0.071 0.000 0.193 263 E C 1.811 178.459 176.600 0.080 0.000 0.989 263 E CA 1.141 57.578 56.400 0.061 0.000 0.800 263 E CB -0.243 29.492 29.700 0.059 0.000 0.746 263 E HN 0.224 nan 8.360 nan 0.000 0.452 264 L N 0.020 121.292 121.223 0.083 0.000 2.083 264 L HA -0.125 4.173 4.340 -0.071 0.000 0.209 264 L C 2.853 179.849 176.870 0.210 0.000 1.083 264 L CA 1.594 56.527 54.840 0.154 0.000 0.752 264 L CB -0.389 41.684 42.059 0.025 0.000 0.899 264 L HN 0.155 nan 8.230 nan 0.000 0.433 265 R N -0.439 120.103 120.500 0.070 0.000 2.092 265 R HA -0.156 4.141 4.340 -0.071 0.000 0.231 265 R C 2.373 178.683 176.300 0.017 0.000 1.119 265 R CA 1.029 57.129 56.100 0.001 0.000 0.970 265 R CB -0.034 30.166 30.300 -0.167 0.000 0.864 265 R HN 0.323 nan 8.270 nan 0.000 0.440 266 Q N 0.720 120.537 119.800 0.028 0.000 2.152 266 Q HA -0.212 4.085 4.340 -0.071 0.000 0.206 266 Q C 1.402 177.416 176.000 0.024 0.000 0.985 266 Q CA 1.780 57.598 55.803 0.024 0.000 0.863 266 Q CB -0.050 28.707 28.738 0.032 0.000 0.904 266 Q HN 0.576 nan 8.270 nan 0.000 0.422 267 E N -1.241 118.995 120.200 0.060 0.000 2.502 267 E HA 0.062 4.370 4.350 -0.071 0.000 0.194 267 E C 0.836 177.389 176.600 -0.078 0.000 1.062 267 E CA 0.366 56.790 56.400 0.040 0.000 0.867 267 E CB 0.276 30.059 29.700 0.138 0.000 0.888 267 E HN 0.530 nan 8.360 nan 0.000 0.510 268 G N 0.610 109.360 108.800 -0.083 0.000 2.192 268 G HA2 -0.217 3.700 3.960 -0.071 0.000 0.193 268 G HA3 -0.217 3.700 3.960 -0.071 0.000 0.193 268 G C -0.083 174.665 174.900 -0.254 0.000 0.999 268 G CA -0.668 44.314 45.100 -0.197 0.000 0.659 268 G HN 0.135 nan 8.290 nan 0.000 0.503 269 F N 1.595 121.534 119.950 -0.019 0.000 2.384 269 F HA 0.641 5.125 4.527 -0.071 0.000 0.338 269 F C 0.975 176.754 175.800 -0.035 0.000 1.103 269 F CA -0.036 57.956 58.000 -0.014 0.000 1.157 269 F CB 1.673 40.663 39.000 -0.017 0.000 1.167 269 F HN 0.213 nan 8.300 nan 0.000 0.529 270 A N 3.357 126.313 122.820 0.227 0.000 2.923 270 A HA 0.518 4.796 4.320 -0.071 0.000 0.306 270 A C -0.562 177.164 177.584 0.237 0.000 1.542 270 A CA -0.448 51.728 52.037 0.232 0.000 1.225 270 A CB -1.097 18.186 19.000 0.472 0.000 1.147 270 A HN 0.856 nan 8.150 nan 0.000 0.542 271 C N -0.286 118.908 119.300 -0.176 0.000 2.712 271 C HA 0.959 5.377 4.460 -0.071 0.000 0.308 271 C C -1.055 173.605 174.990 -0.549 0.000 1.201 271 C CA -1.346 57.605 59.018 -0.111 0.000 1.554 271 C CB -0.053 27.678 27.740 -0.016 0.000 2.117 271 C HN 0.644 nan 8.230 nan 0.000 0.480 272 Y N 0.656 120.970 120.300 0.023 0.000 2.534 272 Y HA 0.647 5.155 4.550 -0.070 0.000 0.345 272 Y C -0.077 175.788 175.900 -0.058 0.000 1.031 272 Y CA -0.952 57.078 58.100 -0.117 0.000 1.022 272 Y CB 1.365 39.693 38.460 -0.220 0.000 1.292 272 Y HN 0.859 nan 8.280 nan 0.000 0.459 273 F N -0.653 119.368 119.950 0.119 0.000 2.403 273 F HA 0.922 5.406 4.527 -0.071 0.000 0.326 273 F C -0.006 175.822 175.800 0.047 0.000 1.081 273 F CA -0.552 57.474 58.000 0.044 0.000 1.041 273 F CB 1.658 40.648 39.000 -0.016 0.000 1.234 273 F HN 0.448 nan 8.300 nan 0.000 0.503 277 A N 0.496 123.075 122.820 -0.401 0.000 3.063 277 A HA 0.596 4.874 4.320 -0.071 0.000 0.263 277 A C 0.457 177.586 177.584 -0.758 0.000 1.736 277 A CA 1.065 52.482 52.037 -1.033 0.000 1.408 277 A CB -0.868 17.686 19.000 -0.742 0.000 1.108 277 A HN 0.637 nan 8.150 nan 0.000 0.621 278 G N 0.241 108.832 108.800 -0.349 0.000 2.322 278 G HA2 0.451 4.369 3.960 -0.071 0.000 0.295 278 G HA3 0.451 4.369 3.960 -0.071 0.000 0.295 278 G C -2.742 172.145 174.900 -0.023 0.000 1.369 278 G CA -0.140 44.936 45.100 -0.041 0.000 0.821 278 G HN -0.071 nan 8.290 nan 0.000 0.536 279 P HA 0.068 nan 4.420 nan 0.000 0.236 279 P C 0.175 177.398 177.300 -0.129 0.000 1.177 279 P CA 0.062 63.109 63.100 -0.088 0.000 0.773 279 P CB 0.063 31.733 31.700 -0.050 0.000 0.878 280 N N 0.543 119.187 118.700 -0.093 0.000 2.454 280 N HA 0.085 4.782 4.740 -0.071 0.000 0.254 280 N C -0.226 175.203 175.510 -0.134 0.000 1.228 280 N CA 0.199 53.191 53.050 -0.098 0.000 0.900 280 N CB 0.526 38.977 38.487 -0.061 0.000 1.089 280 N HN -0.149 nan 8.380 nan 0.000 0.449 281 V N 2.491 122.311 119.914 -0.157 0.000 2.417 281 V HA 0.308 4.385 4.120 -0.071 0.000 0.291 281 V C 0.122 176.158 176.094 -0.096 0.000 1.024 281 V CA -0.643 61.563 62.300 -0.157 0.000 0.861 281 V CB 1.231 32.910 31.823 -0.240 0.000 0.985 281 V HN 0.493 nan 8.190 nan 0.000 0.436 282 K N 3.660 124.049 120.400 -0.018 0.000 2.244 282 K HA 0.708 4.986 4.320 -0.071 0.000 0.260 282 K C -1.242 175.396 176.600 0.062 0.000 0.951 282 K CA -0.655 55.641 56.287 0.015 0.000 0.826 282 K CB 2.393 34.915 32.500 0.037 0.000 1.108 282 K HN 0.428 nan 8.250 nan 0.000 0.433 283 V N 4.314 124.257 119.914 0.048 0.000 2.347 283 V HA 0.232 4.309 4.120 -0.071 0.000 0.280 283 V C -0.565 175.598 176.094 0.114 0.000 1.021 283 V CA -0.931 61.416 62.300 0.079 0.000 0.847 283 V CB 1.078 32.916 31.823 0.025 0.000 0.990 283 V HN 0.565 nan 8.190 nan 0.000 0.444 284 L N 7.358 128.688 121.223 0.177 0.000 2.305 284 L HA 0.766 5.063 4.340 -0.071 0.000 0.281 284 L C 0.020 177.112 176.870 0.370 0.000 1.085 284 L CA 0.461 55.451 54.840 0.251 0.000 0.813 284 L CB 0.667 42.882 42.059 0.260 0.000 1.157 284 L HN 1.005 nan 8.230 nan 0.000 0.436 285 C N 2.723 122.220 119.300 0.329 0.000 3.336 285 C HA 0.602 5.020 4.460 -0.071 0.000 0.339 285 C C -0.404 174.559 174.990 -0.045 0.000 1.468 285 C CA -1.575 57.612 59.018 0.281 0.000 1.287 285 C CB 0.576 28.400 27.740 0.141 0.000 1.682 285 C HN 0.818 nan 8.230 nan 0.000 0.451 286 L N 1.641 122.695 121.223 -0.280 0.000 2.371 286 L HA 0.312 4.609 4.340 -0.071 0.000 0.272 286 L C 1.852 178.640 176.870 -0.138 0.000 1.124 286 L CA 0.132 54.751 54.840 -0.369 0.000 0.816 286 L CB 0.671 42.480 42.059 -0.418 0.000 1.129 286 L HN 0.991 nan 8.230 nan 0.000 0.448 287 E N 2.624 122.756 120.200 -0.114 0.000 2.171 287 E HA -0.272 4.036 4.350 -0.071 0.000 0.197 287 E C 1.773 178.353 176.600 -0.034 0.000 0.997 287 E CA 1.944 58.313 56.400 -0.052 0.000 0.810 287 E CB 0.178 29.851 29.700 -0.046 0.000 0.738 287 E HN 0.678 nan 8.360 nan 0.000 0.467 288 K N -0.279 120.093 120.400 -0.046 0.000 2.283 288 K HA -0.131 4.146 4.320 -0.071 0.000 0.202 288 K C 0.946 177.554 176.600 0.015 0.000 1.048 288 K CA 1.670 57.947 56.287 -0.018 0.000 0.948 288 K CB 0.182 32.666 32.500 -0.025 0.000 0.742 288 K HN 0.031 nan 8.250 nan 0.000 0.458 289 D N 0.526 120.941 120.400 0.025 0.000 2.369 289 D HA 0.006 4.603 4.640 -0.071 0.000 0.211 289 D C 1.520 177.850 176.300 0.049 0.000 1.077 289 D CA 0.007 54.059 54.000 0.086 0.000 0.842 289 D CB 0.389 41.283 40.800 0.156 0.000 0.947 289 D HN 0.121 nan 8.370 nan 0.000 0.509 290 L N 1.641 122.875 121.223 0.018 0.000 2.017 290 L HA -0.117 4.181 4.340 -0.071 0.000 0.208 290 L C 2.187 179.056 176.870 -0.001 0.000 1.073 290 L CA 1.797 56.640 54.840 0.005 0.000 0.745 290 L CB -0.578 41.484 42.059 0.005 0.000 0.894 290 L HN -0.034 nan 8.230 nan 0.000 0.432 291 A N -1.173 121.653 122.820 0.010 0.000 1.902 291 A HA -0.278 4.000 4.320 -0.071 0.000 0.217 291 A C 2.326 179.912 177.584 0.004 0.000 1.181 291 A CA 1.795 53.838 52.037 0.009 0.000 0.623 291 A CB -0.724 18.286 19.000 0.017 0.000 0.818 291 A HN 0.659 nan 8.150 nan 0.000 0.443 292 Q N -0.513 119.299 119.800 0.021 0.000 2.079 292 Q HA -0.085 4.213 4.340 -0.071 0.000 0.200 292 Q C 1.971 177.906 176.000 -0.109 0.000 0.974 292 Q CA 1.409 57.225 55.803 0.021 0.000 0.840 292 Q CB -0.217 28.612 28.738 0.152 0.000 0.898 292 Q HN 0.665 nan 8.270 nan 0.000 0.430 293 L N 0.019 121.139 121.223 -0.171 0.000 2.093 293 L HA -0.131 4.167 4.340 -0.071 0.000 0.208 293 L C 2.514 179.294 176.870 -0.150 0.000 1.085 293 L CA 0.869 55.537 54.840 -0.287 0.000 0.755 293 L CB -0.509 41.410 42.059 -0.234 0.000 0.904 293 L HN 0.311 nan 8.230 nan 0.000 0.435 294 A N -0.257 122.518 122.820 -0.075 0.000 1.933 294 A HA -0.269 4.008 4.320 -0.071 0.000 0.218 294 A C 2.199 179.766 177.584 -0.028 0.000 1.175 294 A CA 1.900 53.916 52.037 -0.036 0.000 0.628 294 A CB -0.452 18.540 19.000 -0.013 0.000 0.814 294 A HN 0.439 nan 8.150 nan 0.000 0.444 295 E N -0.601 119.579 120.200 -0.033 0.000 2.051 295 E HA -0.203 4.105 4.350 -0.071 0.000 0.192 295 E C 2.351 178.935 176.600 -0.026 0.000 0.991 295 E CA 1.137 57.525 56.400 -0.019 0.000 0.799 295 E CB -0.009 29.686 29.700 -0.008 0.000 0.748 295 E HN 0.386 nan 8.360 nan 0.000 0.449 296 R N 0.155 120.615 120.500 -0.066 0.000 2.070 296 R HA -0.120 4.177 4.340 -0.071 0.000 0.232 296 R C 2.580 178.870 176.300 -0.015 0.000 1.138 296 R CA 1.149 57.210 56.100 -0.065 0.000 0.936 296 R CB -1.042 29.158 30.300 -0.166 0.000 0.839 296 R HN 0.300 nan 8.270 nan 0.000 0.429 297 L N -0.110 121.107 121.223 -0.011 0.000 2.093 297 L HA -0.057 4.240 4.340 -0.071 0.000 0.208 297 L C 2.495 179.454 176.870 0.148 0.000 1.085 297 L CA 1.353 56.250 54.840 0.095 0.000 0.755 297 L CB -0.808 41.268 42.059 0.029 0.000 0.904 297 L HN 0.344 nan 8.230 nan 0.000 0.435 298 G N -0.338 108.500 108.800 0.065 0.000 2.470 298 G HA2 -0.259 3.659 3.960 -0.071 0.000 0.220 298 G HA3 -0.259 3.659 3.960 -0.071 0.000 0.220 298 G C 1.625 176.543 174.900 0.029 0.000 1.121 298 G CA 0.493 45.625 45.100 0.054 0.000 0.766 298 G HN 0.192 nan 8.290 nan 0.000 0.553 299 K N 0.220 120.626 120.400 0.012 0.000 2.103 299 K HA -0.020 4.258 4.320 -0.071 0.000 0.207 299 K C 1.861 178.421 176.600 -0.066 0.000 1.048 299 K CA 1.304 57.578 56.287 -0.020 0.000 0.930 299 K CB -0.049 32.439 32.500 -0.020 0.000 0.716 299 K HN 0.236 nan 8.250 nan 0.000 0.444 300 N N -2.027 116.605 118.700 -0.113 0.000 2.227 300 N HA 0.114 4.812 4.740 -0.071 0.000 0.196 300 N C -0.987 174.201 175.510 -0.535 0.000 1.142 300 N CA 0.126 52.974 53.050 -0.337 0.000 0.887 300 N CB 0.691 38.889 38.487 -0.481 0.000 1.022 300 N HN 0.020 nan 8.380 nan 0.000 0.500 301 Y N -0.148 120.138 120.300 -0.022 0.000 2.545 301 Y HA 0.445 4.954 4.550 -0.070 0.000 0.348 301 Y C 0.248 176.136 175.900 -0.020 0.000 1.002 301 Y CA -1.156 56.931 58.100 -0.022 0.000 1.039 301 Y CB 1.160 39.604 38.460 -0.026 0.000 1.271 301 Y HN -0.311 nan 8.280 nan 0.000 0.467 302 R N 4.375 124.964 120.500 0.148 0.000 2.316 302 R HA 0.371 4.668 4.340 -0.071 0.000 0.314 302 R C -0.978 175.370 176.300 0.081 0.000 1.069 302 R CA 0.031 56.179 56.100 0.082 0.000 0.959 302 R CB -0.459 29.870 30.300 0.049 0.000 0.987 302 R HN 0.893 nan 8.270 nan 0.000 0.446 303 I N 1.963 122.566 120.570 0.054 0.000 2.740 303 I HA 0.558 4.686 4.170 -0.071 0.000 0.303 303 I C -0.737 175.389 176.117 0.015 0.000 1.044 303 I CA -1.184 60.135 61.300 0.032 0.000 1.064 303 I CB 2.245 40.265 38.000 0.034 0.000 1.249 303 I HN 0.412 nan 8.210 nan 0.000 0.433 304 I N 4.985 125.559 120.570 0.007 0.000 2.447 304 I HA 0.424 4.552 4.170 -0.071 0.000 0.287 304 I C -0.703 175.422 176.117 0.014 0.000 1.023 304 I CA -0.939 60.364 61.300 0.006 0.000 1.083 304 I CB 2.061 40.060 38.000 -0.002 0.000 1.245 304 I HN 0.338 nan 8.210 nan 0.000 0.434 305 V N 4.711 124.636 119.914 0.019 0.000 2.483 305 V HA 0.554 4.631 4.120 -0.071 0.000 0.295 305 V C -0.057 176.060 176.094 0.038 0.000 1.035 305 V CA -0.285 62.030 62.300 0.024 0.000 0.896 305 V CB 1.778 33.613 31.823 0.020 0.000 0.986 305 V HN 0.779 nan 8.190 nan 0.000 0.447 306 S N 4.094 119.820 115.700 0.043 0.000 2.566 306 S HA 0.504 4.931 4.470 -0.071 0.000 0.273 306 S C -0.628 173.999 174.600 0.045 0.000 1.157 306 S CA -0.852 57.382 58.200 0.056 0.000 0.938 306 S CB 1.211 64.457 63.200 0.077 0.000 1.087 306 S HN 0.701 nan 8.310 nan 0.000 0.474 307 K N 1.531 121.953 120.400 0.037 0.000 2.132 307 K HA 0.350 4.627 4.320 -0.071 0.000 0.240 307 K C 0.603 177.214 176.600 0.018 0.000 1.036 307 K CA -0.374 55.925 56.287 0.020 0.000 0.888 307 K CB 0.259 32.763 32.500 0.007 0.000 1.071 307 K HN 0.752 nan 8.250 nan 0.000 0.502 308 T N -0.864 113.693 114.554 0.005 0.000 2.882 308 T HA 0.228 4.535 4.350 -0.071 0.000 0.287 308 T C -0.204 174.462 174.700 -0.057 0.000 1.014 308 T CA -0.816 61.280 62.100 -0.006 0.000 1.049 308 T CB 1.093 69.966 68.868 0.008 0.000 1.001 308 T HN 0.299 nan 8.240 nan 0.000 0.525 309 K N 1.081 121.417 120.400 -0.107 0.000 2.265 309 K HA 0.360 4.638 4.320 -0.071 0.000 0.267 309 K C -1.089 175.418 176.600 -0.156 0.000 0.994 309 K CA -0.603 55.548 56.287 -0.226 0.000 0.860 309 K CB 1.082 33.271 32.500 -0.519 0.000 1.099 309 K HN 0.735 nan 8.250 nan 0.000 0.448 310 D N 3.988 124.312 120.400 -0.126 0.000 2.317 310 D HA 0.264 4.861 4.640 -0.071 0.000 0.252 310 D C -0.814 175.434 176.300 -0.086 0.000 1.174 310 D CA -0.073 53.885 54.000 -0.070 0.000 0.866 310 D CB 0.422 41.197 40.800 -0.043 0.000 1.127 310 D HN 0.454 nan 8.370 nan 0.000 0.467 311 L N 4.352 125.551 121.223 -0.041 0.000 2.323 311 L HA 0.550 4.848 4.340 -0.071 0.000 0.265 311 L C -1.993 174.885 176.870 0.013 0.000 1.012 311 L CA -2.324 52.493 54.840 -0.038 0.000 0.820 311 L CB 1.892 43.923 42.059 -0.047 0.000 1.334 311 L HN 0.353 nan 8.230 nan 0.000 0.427 312 P HA 0.020 nan 4.420 nan 0.000 0.266 312 P C -1.359 175.997 177.300 0.093 0.000 1.193 312 P CA 0.124 63.245 63.100 0.034 0.000 0.770 312 P CB 0.387 32.090 31.700 0.005 0.000 0.836 313 D N 2.242 122.736 120.400 0.156 0.000 2.358 313 D HA 0.351 4.949 4.640 -0.071 0.000 0.253 313 D C -0.986 175.442 176.300 0.213 0.000 1.288 313 D CA -0.422 53.756 54.000 0.297 0.000 0.950 313 D CB 0.412 41.429 40.800 0.361 0.000 1.197 313 D HN -0.086 nan 8.370 nan 0.000 0.550 314 V N 0.000 120.034 119.914 0.200 0.000 2.409 314 V HA 0.000 4.078 4.120 -0.071 0.000 0.244 314 V CA 0.000 62.379 62.300 0.132 0.000 1.235 314 V CB 0.000 31.877 31.823 0.089 0.000 1.184 314 V HN 0.000 nan 8.190 nan 0.000 0.556