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 3is7_1_G DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.881 174.900 -0.031 0.000 0.946 3 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 4 D N -0.037 120.360 120.400 -0.005 0.000 2.425 4 D HA 0.212 4.852 4.640 -0.000 0.000 0.247 4 D C 1.488 177.813 176.300 0.042 0.000 1.147 4 D CA -0.142 53.874 54.000 0.026 0.000 0.879 4 D CB 1.174 42.009 40.800 0.058 0.000 1.179 4 D HN 0.410 nan 8.370 nan 0.000 0.456 5 K N 2.656 123.073 120.400 0.029 0.000 2.026 5 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 5 K C 1.416 178.018 176.600 0.003 0.000 1.048 5 K CA 1.083 57.374 56.287 0.007 0.000 0.929 5 K CB 0.166 32.661 32.500 -0.008 0.000 0.713 5 K HN 0.372 nan 8.250 nan 0.000 0.439 6 K N 0.173 120.583 120.400 0.016 0.000 2.228 6 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 6 K C 1.932 178.567 176.600 0.058 0.000 1.051 6 K CA 0.633 56.874 56.287 -0.076 0.000 0.960 6 K CB 0.191 32.517 32.500 -0.289 0.000 0.743 6 K HN 0.004 nan 8.250 nan 0.000 0.458 7 V N 1.920 121.960 119.914 0.209 0.000 2.295 7 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 7 V C 2.174 178.351 176.094 0.138 0.000 1.049 7 V CA 1.661 64.101 62.300 0.234 0.000 1.024 7 V CB -0.342 31.577 31.823 0.160 0.000 0.648 7 V HN 0.264 nan 8.190 nan 0.000 0.447 8 I N -0.453 120.161 120.570 0.073 0.000 2.208 8 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 8 I C 2.694 178.824 176.117 0.022 0.000 1.097 8 I CA 1.696 63.020 61.300 0.041 0.000 1.363 8 I CB -0.419 37.589 38.000 0.014 0.000 1.051 8 I HN 0.381 nan 8.210 nan 0.000 0.413 9 Q N -0.297 119.493 119.800 -0.018 0.000 2.061 9 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 9 Q C 2.319 178.270 176.000 -0.083 0.000 0.984 9 Q CA 1.443 57.198 55.803 -0.081 0.000 0.846 9 Q CB -0.234 28.403 28.738 -0.169 0.000 0.902 9 Q HN 0.573 nan 8.270 nan 0.000 0.421 10 H N 0.391 119.436 119.070 -0.041 0.000 2.352 10 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 10 H C 2.183 177.512 175.328 0.000 0.000 1.097 10 H CA 1.327 57.362 56.048 -0.022 0.000 1.311 10 H CB -0.102 29.655 29.762 -0.007 0.000 1.377 10 H HN 0.237 nan 8.280 nan 0.000 0.504 11 L N 0.413 121.715 121.223 0.132 0.000 2.093 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 11 L C 2.297 179.198 176.870 0.053 0.000 1.085 11 L CA 0.753 55.644 54.840 0.084 0.000 0.755 11 L CB -0.325 41.779 42.059 0.074 0.000 0.904 11 L HN 0.206 nan 8.230 nan 0.000 0.435 12 N N 0.329 119.048 118.700 0.032 0.000 2.309 12 N HA -0.178 4.562 4.740 -0.000 0.000 0.182 12 N C 1.789 177.303 175.510 0.006 0.000 1.018 12 N CA 1.027 54.083 53.050 0.011 0.000 0.876 12 N CB 0.057 38.541 38.487 -0.006 0.000 0.972 12 N HN 0.345 nan 8.380 nan 0.000 0.434 13 K N 0.645 121.049 120.400 0.008 0.000 2.103 13 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 13 K C 1.736 178.352 176.600 0.026 0.000 1.052 13 K CA 0.624 56.914 56.287 0.004 0.000 0.945 13 K CB 0.113 32.608 32.500 -0.008 0.000 0.722 13 K HN -0.075 nan 8.250 nan 0.000 0.443 14 I N 1.611 122.209 120.570 0.047 0.000 2.226 14 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 14 I C 2.296 178.434 176.117 0.034 0.000 1.100 14 I CA 0.792 62.119 61.300 0.044 0.000 1.374 14 I CB -1.270 36.759 38.000 0.049 0.000 1.057 14 I HN 0.272 nan 8.210 nan 0.000 0.413 15 L N 1.864 123.106 121.223 0.032 0.000 1.990 15 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 15 L C 2.490 179.367 176.870 0.012 0.000 1.072 15 L CA 2.412 57.268 54.840 0.027 0.000 0.755 15 L CB -1.480 40.593 42.059 0.023 0.000 0.889 15 L HN 0.253 nan 8.230 nan 0.000 0.432 16 G N -0.692 108.111 108.800 0.004 0.000 2.513 16 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 16 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 16 G C 1.460 176.354 174.900 -0.011 0.000 1.160 16 G CA 1.085 46.180 45.100 -0.007 0.000 0.767 16 G HN 0.507 nan 8.290 nan 0.000 0.571 17 N N 0.726 119.427 118.700 0.000 0.000 2.120 17 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 17 N C 2.153 177.658 175.510 -0.008 0.000 1.024 17 N CA 1.090 54.139 53.050 -0.000 0.000 0.852 17 N CB -0.275 38.224 38.487 0.020 0.000 1.003 17 N HN 0.298 nan 8.380 nan 0.000 0.424 18 E N 0.827 121.035 120.200 0.013 0.000 2.110 18 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 18 E C 2.216 178.802 176.600 -0.023 0.000 0.988 18 E CA 0.414 56.829 56.400 0.024 0.000 0.804 18 E CB -0.298 29.441 29.700 0.065 0.000 0.745 18 E HN 0.402 nan 8.360 nan 0.000 0.458 19 L N 0.333 121.540 121.223 -0.027 0.000 2.141 19 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 19 L C 2.489 179.313 176.870 -0.077 0.000 1.094 19 L CA 0.736 55.548 54.840 -0.046 0.000 0.763 19 L CB -0.350 41.687 42.059 -0.036 0.000 0.908 19 L HN 0.073 nan 8.230 nan 0.000 0.437 20 I N -0.177 120.342 120.570 -0.085 0.000 2.252 20 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 20 I C 2.782 178.772 176.117 -0.212 0.000 1.102 20 I CA 1.101 62.331 61.300 -0.116 0.000 1.385 20 I CB -0.390 37.556 38.000 -0.090 0.000 1.064 20 I HN 0.176 nan 8.210 nan 0.000 0.414 21 A N 0.949 123.604 122.820 -0.274 0.000 1.930 21 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 21 A C 2.295 179.554 177.584 -0.542 0.000 1.175 21 A CA 1.315 52.979 52.037 -0.620 0.000 0.627 21 A CB -0.786 17.934 19.000 -0.467 0.000 0.815 21 A HN 0.351 nan 8.150 nan 0.000 0.443 22 I N 0.156 120.601 120.570 -0.208 0.000 2.118 22 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 22 I C 2.180 178.279 176.117 -0.030 0.000 1.070 22 I CA 1.676 62.935 61.300 -0.067 0.000 1.327 22 I CB -0.411 37.558 38.000 -0.051 0.000 1.034 22 I HN 0.323 nan 8.210 nan 0.000 0.405 23 N N 0.152 118.800 118.700 -0.086 0.000 2.173 23 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 23 N C 1.705 177.176 175.510 -0.066 0.000 1.025 23 N CA 0.910 53.930 53.050 -0.049 0.000 0.852 23 N CB -0.416 38.026 38.487 -0.077 0.000 0.998 23 N HN 0.401 nan 8.380 nan 0.000 0.427 24 Q N -0.317 119.373 119.800 -0.183 0.000 2.030 24 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 24 Q C 1.309 177.216 176.000 -0.156 0.000 0.986 24 Q CA 1.440 57.080 55.803 -0.272 0.000 0.843 24 Q CB -0.165 28.392 28.738 -0.303 0.000 0.904 24 Q HN 0.337 nan 8.270 nan 0.000 0.420 25 Y N -0.523 119.766 120.300 -0.019 0.000 2.207 25 Y HA -0.194 4.356 4.550 -0.000 0.000 0.287 25 Y C 2.012 177.963 175.900 0.086 0.000 1.156 25 Y CA 0.704 58.859 58.100 0.092 0.000 1.182 25 Y CB -0.972 37.572 38.460 0.140 0.000 0.979 25 Y HN 0.236 nan 8.280 nan 0.000 0.521 26 F N -0.341 119.677 119.950 0.113 0.000 2.146 26 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 26 F C 2.225 178.052 175.800 0.046 0.000 1.096 26 F CA 0.877 58.927 58.000 0.082 0.000 1.275 26 F CB -0.332 38.688 39.000 0.032 0.000 1.008 26 F HN 0.040 nan 8.300 nan 0.000 0.480 27 L N -0.316 120.992 121.223 0.143 0.000 2.072 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 27 L C 2.260 179.098 176.870 -0.053 0.000 1.079 27 L CA 1.982 56.838 54.840 0.026 0.000 0.752 27 L CB -1.097 40.938 42.059 -0.040 0.000 0.906 27 L HN 0.191 nan 8.230 nan 0.000 0.436 28 H N -1.704 117.304 119.070 -0.104 0.000 2.387 28 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 28 H C 2.432 177.600 175.328 -0.267 0.000 1.099 28 H CA 1.121 56.972 56.048 -0.328 0.000 1.315 28 H CB 0.076 29.679 29.762 -0.267 0.000 1.380 28 H HN 0.474 nan 8.280 nan 0.000 0.513 29 S N 0.358 116.116 115.700 0.098 0.000 2.356 29 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 29 S C 2.156 176.737 174.600 -0.031 0.000 1.032 29 S CA 1.226 59.494 58.200 0.114 0.000 1.005 29 S CB 0.054 63.199 63.200 -0.093 0.000 0.867 29 S HN 0.218 nan 8.310 nan 0.000 0.449 30 R N 0.614 121.019 120.500 -0.159 0.000 2.148 30 R HA 0.248 4.588 4.340 -0.000 0.000 0.223 30 R C 2.315 178.488 176.300 -0.211 0.000 1.088 30 R CA 1.217 57.227 56.100 -0.150 0.000 0.985 30 R CB -0.628 29.611 30.300 -0.101 0.000 0.880 30 R HN 0.512 nan 8.270 nan 0.000 0.451 31 M N -1.604 117.792 119.600 -0.340 0.000 2.099 31 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 31 M C 1.459 177.282 176.300 -0.796 0.000 1.067 31 M CA 1.397 56.260 55.300 -0.727 0.000 1.124 31 M CB -0.299 31.757 32.600 -0.906 0.000 1.353 31 M HN 0.161 nan 8.290 nan 0.000 0.410 32 W N 1.346 122.419 121.300 -0.379 0.000 2.335 32 W HA -0.144 4.516 4.660 -0.000 0.000 0.311 32 W C 2.061 178.544 176.519 -0.060 0.000 1.213 32 W CA 1.403 58.675 57.345 -0.122 0.000 1.274 32 W CB -1.502 27.968 29.460 0.016 0.000 1.148 32 W HN 0.423 nan 8.180 nan 0.000 0.498 33 N N 0.164 118.936 118.700 0.119 0.000 2.120 33 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 33 N C 1.283 176.814 175.510 0.035 0.000 1.024 33 N CA 1.687 54.773 53.050 0.060 0.000 0.852 33 N CB -0.606 37.877 38.487 -0.008 0.000 1.003 33 N HN 0.066 nan 8.380 nan 0.000 0.424 34 D N 0.032 120.394 120.400 -0.064 0.000 2.178 34 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 34 D C 1.029 177.381 176.300 0.087 0.000 0.980 34 D CA 0.892 54.860 54.000 -0.054 0.000 0.842 34 D CB 0.054 40.760 40.800 -0.156 0.000 0.948 34 D HN 0.317 nan 8.370 nan 0.000 0.472 35 W N 0.050 121.410 121.300 0.099 0.000 3.256 35 W HA 0.398 5.058 4.660 -0.000 0.000 0.269 35 W C 1.652 178.227 176.519 0.095 0.000 1.310 35 W CA 0.845 58.251 57.345 0.101 0.000 1.673 35 W CB -0.474 29.069 29.460 0.139 0.000 1.115 35 W HN 0.224 nan 8.180 nan 0.000 0.686 36 G N 0.667 109.629 108.800 0.270 0.000 2.132 36 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.234 36 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.234 36 G C 0.043 175.036 174.900 0.156 0.000 0.989 36 G CA -0.252 44.953 45.100 0.176 0.000 0.676 36 G HN 0.181 nan 8.290 nan 0.000 0.522 37 L N 0.749 122.106 121.223 0.223 0.000 2.466 37 L HA 0.307 4.647 4.340 -0.000 0.000 0.248 37 L C 1.823 178.745 176.870 0.088 0.000 1.240 37 L CA -0.583 54.342 54.840 0.143 0.000 1.180 37 L CB 0.296 42.471 42.059 0.193 0.000 1.413 37 L HN 0.094 nan 8.230 nan 0.000 0.406 38 K N 0.677 121.114 120.400 0.063 0.000 2.155 38 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 38 K C 1.927 178.551 176.600 0.040 0.000 1.052 38 K CA 0.774 57.094 56.287 0.056 0.000 0.948 38 K CB 0.129 32.664 32.500 0.058 0.000 0.728 38 K HN 0.417 nan 8.250 nan 0.000 0.448 39 R N 1.188 121.704 120.500 0.027 0.000 2.090 39 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 39 R C 2.267 178.609 176.300 0.070 0.000 1.110 39 R CA 0.657 56.788 56.100 0.052 0.000 0.973 39 R CB -0.061 30.241 30.300 0.003 0.000 0.869 39 R HN 0.111 nan 8.270 nan 0.000 0.440 40 L N -0.682 120.495 121.223 -0.077 0.000 2.056 40 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 40 L C 2.495 179.320 176.870 -0.075 0.000 1.078 40 L CA 1.315 55.937 54.840 -0.363 0.000 0.749 40 L CB -0.606 40.698 42.059 -1.257 0.000 0.901 40 L HN 0.383 nan 8.230 nan 0.000 0.433 41 G N -0.413 108.429 108.800 0.070 0.000 2.446 41 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 41 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 41 G C 1.732 176.690 174.900 0.097 0.000 1.168 41 G CA 0.873 46.081 45.100 0.180 0.000 0.771 41 G HN 0.472 nan 8.290 nan 0.000 0.551 42 A N 0.120 122.975 122.820 0.058 0.000 1.898 42 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 42 A C 2.093 179.735 177.584 0.097 0.000 1.181 42 A CA 2.007 54.059 52.037 0.026 0.000 0.620 42 A CB -0.763 18.273 19.000 0.059 0.000 0.819 42 A HN 0.569 nan 8.150 nan 0.000 0.442 43 H N -0.696 118.412 119.070 0.064 0.000 2.353 43 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 43 H C 2.022 177.330 175.328 -0.033 0.000 1.090 43 H CA 1.941 58.003 56.048 0.024 0.000 1.327 43 H CB 0.036 29.761 29.762 -0.061 0.000 1.383 43 H HN 0.500 nan 8.280 nan 0.000 0.508 44 E N -0.533 119.767 120.200 0.167 0.000 2.150 44 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 44 E C 1.911 178.540 176.600 0.047 0.000 0.985 44 E CA 1.109 57.612 56.400 0.172 0.000 0.814 44 E CB -0.501 29.480 29.700 0.469 0.000 0.752 44 E HN 0.654 nan 8.360 nan 0.000 0.466 45 Y N 0.098 120.315 120.300 -0.138 0.000 2.165 45 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 45 Y C 1.872 177.631 175.900 -0.235 0.000 1.155 45 Y CA 2.516 60.458 58.100 -0.264 0.000 1.164 45 Y CB -0.479 37.742 38.460 -0.399 0.000 0.978 45 Y HN 0.243 nan 8.280 nan 0.000 0.513 46 H N -0.352 118.612 119.070 -0.176 0.000 2.389 46 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 46 H C 2.069 177.189 175.328 -0.346 0.000 1.081 46 H CA 1.183 57.047 56.048 -0.307 0.000 1.345 46 H CB 0.122 29.731 29.762 -0.255 0.000 1.393 46 H HN 0.341 nan 8.280 nan 0.000 0.520 47 E N 0.294 120.326 120.200 -0.282 0.000 2.085 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 47 E C 2.374 178.945 176.600 -0.050 0.000 0.994 47 E CA 1.089 57.301 56.400 -0.313 0.000 0.801 47 E CB -0.440 28.897 29.700 -0.605 0.000 0.743 47 E HN 0.283 nan 8.360 nan 0.000 0.453 48 S N 0.319 116.038 115.700 0.031 0.000 2.368 48 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 48 S C 1.970 176.550 174.600 -0.035 0.000 1.030 48 S CA 0.599 58.873 58.200 0.124 0.000 0.999 48 S CB -0.031 63.280 63.200 0.184 0.000 0.844 48 S HN 0.087 nan 8.310 nan 0.000 0.459 49 I N 2.203 122.653 120.570 -0.199 0.000 2.226 49 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 49 I C 1.973 177.988 176.117 -0.170 0.000 1.100 49 I CA 1.393 62.568 61.300 -0.209 0.000 1.374 49 I CB -1.541 36.283 38.000 -0.293 0.000 1.057 49 I HN 0.290 nan 8.210 nan 0.000 0.413 50 D N 0.708 120.997 120.400 -0.185 0.000 2.144 50 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 50 D C 2.123 178.179 176.300 -0.407 0.000 0.984 50 D CA 0.929 54.756 54.000 -0.287 0.000 0.834 50 D CB -0.069 40.597 40.800 -0.223 0.000 0.955 50 D HN 0.334 nan 8.370 nan 0.000 0.465 51 E N 0.241 120.369 120.200 -0.121 0.000 2.072 51 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 51 E C 2.287 178.864 176.600 -0.038 0.000 0.985 51 E CA 0.459 56.871 56.400 0.020 0.000 0.801 51 E CB -0.337 29.437 29.700 0.123 0.000 0.750 51 E HN 0.411 nan 8.360 nan 0.000 0.452 52 M N 0.737 120.297 119.600 -0.066 0.000 2.106 52 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 52 M C 2.175 178.431 176.300 -0.072 0.000 1.068 52 M CA 1.650 56.913 55.300 -0.062 0.000 1.100 52 M CB -0.364 32.195 32.600 -0.070 0.000 1.351 52 M HN -0.021 nan 8.290 nan 0.000 0.404 53 K N -0.847 119.468 120.400 -0.142 0.000 2.148 53 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 53 K C 1.641 178.207 176.600 -0.055 0.000 1.050 53 K CA 1.319 57.530 56.287 -0.127 0.000 0.942 53 K CB -0.304 32.083 32.500 -0.188 0.000 0.724 53 K HN 0.562 nan 8.250 nan 0.000 0.446 54 H N 0.037 119.113 119.070 0.010 0.000 2.363 54 H HA -0.001 4.555 4.556 0.000 0.000 0.301 54 H C 2.188 177.525 175.328 0.016 0.000 1.074 54 H CA 0.730 56.789 56.048 0.018 0.000 1.354 54 H CB 0.082 29.862 29.762 0.029 0.000 1.397 54 H HN 0.238 nan 8.280 nan 0.000 0.516 55 A N 1.007 123.903 122.820 0.127 0.000 1.902 55 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 55 A C 2.002 179.615 177.584 0.049 0.000 1.181 55 A CA 1.982 54.061 52.037 0.069 0.000 0.623 55 A CB -0.444 18.577 19.000 0.034 0.000 0.818 55 A HN 0.420 nan 8.150 nan 0.000 0.443 56 D N -0.500 119.919 120.400 0.033 0.000 2.104 56 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 56 D C 1.897 178.219 176.300 0.038 0.000 0.994 56 D CA 1.693 55.708 54.000 0.023 0.000 0.830 56 D CB -0.191 40.612 40.800 0.006 0.000 0.959 56 D HN 0.445 nan 8.370 nan 0.000 0.452 57 K N -0.561 119.872 120.400 0.055 0.000 2.057 57 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 57 K C 2.321 178.958 176.600 0.061 0.000 1.049 57 K CA 0.802 57.124 56.287 0.059 0.000 0.931 57 K CB -0.107 32.440 32.500 0.079 0.000 0.714 57 K HN 0.195 nan 8.250 nan 0.000 0.440 58 L N 0.633 121.896 121.223 0.068 0.000 2.017 58 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 58 L C 2.237 179.141 176.870 0.057 0.000 1.073 58 L CA 1.211 56.088 54.840 0.062 0.000 0.745 58 L CB -0.468 41.626 42.059 0.060 0.000 0.894 58 L HN 0.187 nan 8.230 nan 0.000 0.432 59 I N -0.218 120.380 120.570 0.047 0.000 2.163 59 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 59 I C 2.469 178.617 176.117 0.052 0.000 1.085 59 I CA 1.520 62.845 61.300 0.041 0.000 1.347 59 I CB -0.439 37.578 38.000 0.028 0.000 1.044 59 I HN 0.307 nan 8.210 nan 0.000 0.408 60 E N 0.376 120.608 120.200 0.053 0.000 2.077 60 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 60 E C 2.241 178.905 176.600 0.106 0.000 0.989 60 E CA 1.019 57.458 56.400 0.065 0.000 0.800 60 E CB -0.147 29.578 29.700 0.040 0.000 0.746 60 E HN 0.231 nan 8.360 nan 0.000 0.452 61 R N 1.315 121.877 120.500 0.102 0.000 2.073 61 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 61 R C 2.072 178.469 176.300 0.163 0.000 1.134 61 R CA 1.294 57.486 56.100 0.153 0.000 0.952 61 R CB -0.637 29.731 30.300 0.113 0.000 0.850 61 R HN 0.167 nan 8.270 nan 0.000 0.433 62 I N -0.009 120.622 120.570 0.101 0.000 2.163 62 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 62 I C 1.687 177.839 176.117 0.059 0.000 1.085 62 I CA 0.892 62.232 61.300 0.067 0.000 1.347 62 I CB -0.270 37.757 38.000 0.045 0.000 1.044 62 I HN 0.162 nan 8.210 nan 0.000 0.408 63 L N -0.397 120.872 121.223 0.077 0.000 2.109 63 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 63 L C 2.293 179.217 176.870 0.090 0.000 1.086 63 L CA 1.678 56.557 54.840 0.065 0.000 0.760 63 L CB -1.373 40.727 42.059 0.069 0.000 0.910 63 L HN 0.218 nan 8.230 nan 0.000 0.437 64 F N 0.382 120.339 119.950 0.011 0.000 2.161 64 F HA -0.193 4.334 4.527 0.000 0.000 0.300 64 F C 1.988 177.795 175.800 0.012 0.000 1.089 64 F CA 1.433 59.441 58.000 0.012 0.000 1.282 64 F CB -0.274 38.734 39.000 0.014 0.000 1.010 64 F HN 0.002 nan 8.300 nan 0.000 0.485 65 L N 0.398 121.497 121.223 -0.207 0.000 2.627 65 L HA 0.013 4.353 4.340 -0.000 0.000 0.233 65 L C 0.543 177.302 176.870 -0.185 0.000 1.144 65 L CA 0.644 55.318 54.840 -0.275 0.000 0.892 65 L CB -0.854 41.158 42.059 -0.078 0.000 1.039 65 L HN 0.210 nan 8.230 nan 0.000 0.442 66 E N -0.641 119.474 120.200 -0.141 0.000 2.791 66 E HA -0.177 4.173 4.350 -0.000 0.000 0.271 66 E C 0.755 177.324 176.600 -0.051 0.000 1.044 66 E CA 0.257 56.605 56.400 -0.086 0.000 0.814 66 E CB -1.523 28.113 29.700 -0.107 0.000 1.400 66 E HN 0.645 nan 8.360 nan 0.000 0.423 67 G N -0.016 108.765 108.800 -0.032 0.000 2.557 67 G HA2 0.642 4.602 3.960 -0.000 0.000 0.302 67 G HA3 0.642 4.602 3.960 -0.000 0.000 0.302 67 G C -0.265 174.631 174.900 -0.007 0.000 1.311 67 G CA -0.800 44.290 45.100 -0.017 0.000 1.030 67 G HN 0.052 nan 8.290 nan 0.000 0.509 68 L N 1.410 122.629 121.223 -0.007 0.000 2.276 68 L HA 0.312 4.652 4.340 -0.000 0.000 0.286 68 L C -2.204 174.665 176.870 -0.001 0.000 1.024 68 L CA -1.612 53.226 54.840 -0.004 0.000 0.826 68 L CB 2.161 44.215 42.059 -0.009 0.000 1.211 68 L HN 0.265 nan 8.230 nan 0.000 0.422 69 P HA 0.096 nan 4.420 nan 0.000 0.275 69 P C -0.865 176.435 177.300 -0.001 0.000 1.227 69 P CA -0.380 62.724 63.100 0.007 0.000 0.781 69 P CB 0.591 32.298 31.700 0.013 0.000 0.906 70 N N 3.075 121.774 118.700 -0.003 0.000 2.546 70 N HA 0.165 4.905 4.740 -0.000 0.000 0.238 70 N C -0.474 175.030 175.510 -0.010 0.000 0.984 70 N CA -0.197 52.847 53.050 -0.009 0.000 0.935 70 N CB 0.018 38.497 38.487 -0.013 0.000 1.122 70 N HN 0.156 nan 8.380 nan 0.000 0.510 71 L N 2.765 123.980 121.223 -0.012 0.000 2.769 71 L HA 0.278 4.618 4.340 -0.000 0.000 0.240 71 L C 1.746 178.604 176.870 -0.020 0.000 1.163 71 L CA 0.150 54.981 54.840 -0.016 0.000 0.962 71 L CB 0.403 42.452 42.059 -0.016 0.000 1.258 71 L HN 0.504 nan 8.230 nan 0.000 0.513 72 Q N -0.092 119.696 119.800 -0.019 0.000 2.259 72 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 72 Q C -0.138 175.849 176.000 -0.022 0.000 0.938 72 Q CA 0.915 56.706 55.803 -0.020 0.000 0.872 72 Q CB 0.559 29.286 28.738 -0.018 0.000 0.971 72 Q HN 0.220 nan 8.270 nan 0.000 0.494 73 D N 1.293 121.680 120.400 -0.021 0.000 2.411 73 D HA 0.182 4.822 4.640 -0.000 0.000 0.225 73 D C -1.035 175.250 176.300 -0.025 0.000 1.156 73 D CA -0.197 53.790 54.000 -0.023 0.000 0.874 73 D CB 0.917 41.704 40.800 -0.022 0.000 1.034 73 D HN 0.151 nan 8.370 nan 0.000 0.502 74 L N 2.553 123.759 121.223 -0.027 0.000 2.265 74 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 74 L C 0.742 177.594 176.870 -0.030 0.000 1.033 74 L CA -0.268 54.553 54.840 -0.032 0.000 0.814 74 L CB 1.187 43.225 42.059 -0.036 0.000 1.203 74 L HN 0.323 nan 8.230 nan 0.000 0.423 75 G N 3.153 111.935 108.800 -0.030 0.000 2.570 75 G HA2 0.131 4.091 3.960 -0.000 0.000 0.276 75 G HA3 0.131 4.091 3.960 -0.000 0.000 0.276 75 G C -0.682 174.200 174.900 -0.030 0.000 1.346 75 G CA -0.652 44.432 45.100 -0.027 0.000 1.034 75 G HN 0.616 nan 8.290 nan 0.000 0.512 76 K N -0.480 119.905 120.400 -0.024 0.000 2.349 76 K HA 0.314 4.634 4.320 -0.000 0.000 0.288 76 K C -0.240 176.342 176.600 -0.029 0.000 1.058 76 K CA -0.353 55.920 56.287 -0.022 0.000 0.953 76 K CB 0.351 32.844 32.500 -0.011 0.000 0.997 76 K HN 0.067 nan 8.250 nan 0.000 0.477 77 L N 5.031 126.231 121.223 -0.039 0.000 2.426 77 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 77 L C -0.099 176.756 176.870 -0.025 0.000 1.169 77 L CA 0.251 55.058 54.840 -0.054 0.000 0.836 77 L CB 0.300 42.315 42.059 -0.075 0.000 1.112 77 L HN 0.521 nan 8.230 nan 0.000 0.465 78 L N 4.757 125.975 121.223 -0.010 0.000 2.321 78 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 78 L C -0.549 176.375 176.870 0.090 0.000 1.050 78 L CA -0.362 54.506 54.840 0.046 0.000 0.893 78 L CB 0.399 42.503 42.059 0.076 0.000 1.272 78 L HN 0.333 nan 8.230 nan 0.000 0.435 79 I N 2.371 122.993 120.570 0.087 0.000 2.315 79 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 79 I C 1.031 177.281 176.117 0.222 0.000 1.006 79 I CA 0.001 61.410 61.300 0.181 0.000 1.265 79 I CB 1.237 39.270 38.000 0.054 0.000 1.387 79 I HN 0.463 nan 8.210 nan 0.000 0.475 80 G N 5.065 114.040 108.800 0.291 0.000 2.580 80 G HA2 0.448 4.408 3.960 -0.000 0.000 0.278 80 G HA3 0.448 4.408 3.960 -0.000 0.000 0.278 80 G C 0.432 175.380 174.900 0.081 0.000 1.212 80 G CA -0.277 44.872 45.100 0.083 0.000 0.939 80 G HN 0.765 nan 8.290 nan 0.000 0.513 81 E N -1.520 118.735 120.200 0.090 0.000 2.641 81 E HA 0.117 4.467 4.350 -0.000 0.000 0.224 81 E C -0.127 176.587 176.600 0.191 0.000 0.951 81 E CA -0.398 56.099 56.400 0.160 0.000 1.102 81 E CB 0.272 30.040 29.700 0.113 0.000 1.091 81 E HN 0.486 nan 8.360 nan 0.000 0.507 82 N N -0.671 118.097 118.700 0.113 0.000 2.774 82 N HA 0.180 4.920 4.740 -0.000 0.000 0.264 82 N C 0.328 175.923 175.510 0.142 0.000 1.415 82 N CA -0.578 52.508 53.050 0.061 0.000 0.815 82 N CB 0.974 39.430 38.487 -0.051 0.000 1.514 82 N HN -0.262 nan 8.380 nan 0.000 0.523 83 T N -0.448 114.246 114.554 0.233 0.000 2.684 83 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 83 T C 1.422 176.275 174.700 0.256 0.000 1.036 83 T CA 1.887 64.258 62.100 0.451 0.000 1.148 83 T CB -0.367 68.824 68.868 0.539 0.000 0.863 83 T HN 0.631 nan 8.240 nan 0.000 0.436 84 Q N 0.517 120.382 119.800 0.109 0.000 2.084 84 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 84 Q C 2.237 178.254 176.000 0.029 0.000 0.978 84 Q CA 1.505 57.324 55.803 0.026 0.000 0.844 84 Q CB 0.006 28.734 28.738 -0.016 0.000 0.898 84 Q HN 0.574 nan 8.270 nan 0.000 0.426 85 E N -0.408 119.810 120.200 0.029 0.000 2.106 85 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 85 E C 2.018 178.621 176.600 0.005 0.000 0.984 85 E CA 1.229 57.641 56.400 0.021 0.000 0.806 85 E CB -0.032 29.683 29.700 0.024 0.000 0.750 85 E HN 0.452 nan 8.360 nan 0.000 0.458 86 M N 0.407 119.964 119.600 -0.071 0.000 2.108 86 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 86 M C 2.270 178.556 176.300 -0.023 0.000 1.066 86 M CA 1.458 56.562 55.300 -0.327 0.000 1.107 86 M CB -0.289 31.823 32.600 -0.813 0.000 1.356 86 M HN 0.106 nan 8.290 nan 0.000 0.406 87 L N -0.520 120.783 121.223 0.132 0.000 2.056 87 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 87 L C 2.679 179.599 176.870 0.083 0.000 1.078 87 L CA 1.112 56.046 54.840 0.157 0.000 0.749 87 L CB -0.617 41.489 42.059 0.078 0.000 0.901 87 L HN 0.303 nan 8.230 nan 0.000 0.433 88 Q N -0.372 119.458 119.800 0.050 0.000 2.119 88 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 88 Q C 2.291 178.335 176.000 0.073 0.000 0.972 88 Q CA 1.933 57.759 55.803 0.038 0.000 0.847 88 Q CB -0.403 28.345 28.738 0.016 0.000 0.903 88 Q HN 0.483 nan 8.270 nan 0.000 0.433 89 C N 0.709 120.075 119.300 0.109 0.000 2.440 89 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 89 C C 1.972 177.090 174.990 0.213 0.000 1.295 89 C CA 0.730 59.842 59.018 0.156 0.000 1.738 89 C CB -0.863 27.009 27.740 0.219 0.000 1.987 89 C HN 0.573 nan 8.230 nan 0.000 0.492 90 D N 0.666 121.234 120.400 0.280 0.000 2.144 90 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 90 D C 1.901 178.298 176.300 0.162 0.000 0.984 90 D CA 0.796 55.010 54.000 0.356 0.000 0.834 90 D CB -0.511 40.485 40.800 0.327 0.000 0.955 90 D HN 0.296 nan 8.370 nan 0.000 0.465 91 L N 1.178 122.446 121.223 0.075 0.000 2.046 91 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 91 L C 1.551 178.448 176.870 0.046 0.000 1.077 91 L CA 1.624 56.476 54.840 0.020 0.000 0.747 91 L CB -0.720 41.340 42.059 0.003 0.000 0.896 91 L HN -0.104 nan 8.230 nan 0.000 0.432 92 N N -0.400 118.338 118.700 0.063 0.000 2.120 92 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 92 N C 1.827 177.377 175.510 0.066 0.000 1.024 92 N CA 1.665 54.748 53.050 0.056 0.000 0.852 92 N CB -0.540 37.981 38.487 0.056 0.000 1.003 92 N HN 0.337 nan 8.380 nan 0.000 0.424 93 L N 1.681 122.960 121.223 0.095 0.000 2.093 93 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 93 L C 1.923 178.853 176.870 0.101 0.000 1.085 93 L CA 1.588 56.483 54.840 0.092 0.000 0.755 93 L CB -0.236 41.886 42.059 0.105 0.000 0.904 93 L HN 0.060 nan 8.230 nan 0.000 0.435 94 E N -0.399 119.872 120.200 0.119 0.000 2.152 94 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 94 E C 2.282 178.926 176.600 0.074 0.000 0.983 94 E CA 1.146 57.613 56.400 0.113 0.000 0.818 94 E CB -0.228 29.526 29.700 0.089 0.000 0.758 94 E HN 0.531 nan 8.360 nan 0.000 0.467 95 L N 0.962 122.218 121.223 0.055 0.000 2.046 95 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 95 L C 2.566 179.462 176.870 0.043 0.000 1.077 95 L CA 1.180 56.046 54.840 0.043 0.000 0.747 95 L CB -0.506 41.573 42.059 0.034 0.000 0.896 95 L HN 0.044 nan 8.230 nan 0.000 0.432 96 K N 1.011 121.438 120.400 0.044 0.000 2.032 96 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 96 K C 2.020 178.647 176.600 0.044 0.000 1.048 96 K CA 1.879 58.189 56.287 0.039 0.000 0.927 96 K CB -0.568 31.953 32.500 0.035 0.000 0.712 96 K HN 0.209 nan 8.250 nan 0.000 0.441 97 A N -0.400 122.453 122.820 0.055 0.000 1.940 97 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 97 A C 2.392 180.007 177.584 0.050 0.000 1.176 97 A CA 2.342 54.413 52.037 0.057 0.000 0.631 97 A CB -1.168 17.881 19.000 0.081 0.000 0.814 97 A HN 0.479 nan 8.150 nan 0.000 0.446 98 T N -1.014 113.571 114.554 0.052 0.000 2.857 98 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 98 T C 1.996 176.719 174.700 0.037 0.000 1.048 98 T CA 1.669 63.796 62.100 0.044 0.000 1.139 98 T CB -0.127 68.771 68.868 0.049 0.000 0.874 98 T HN 0.646 nan 8.240 nan 0.000 0.455 99 K N 1.042 121.464 120.400 0.038 0.000 2.009 99 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 99 K C 1.764 178.389 176.600 0.042 0.000 1.049 99 K CA 1.942 58.250 56.287 0.036 0.000 0.929 99 K CB -0.190 32.330 32.500 0.034 0.000 0.714 99 K HN 0.111 nan 8.250 nan 0.000 0.440 100 D N 0.416 120.844 120.400 0.048 0.000 2.182 100 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 100 D C 1.770 178.107 176.300 0.062 0.000 0.986 100 D CA 0.736 54.775 54.000 0.065 0.000 0.847 100 D CB -0.062 40.775 40.800 0.062 0.000 0.942 100 D HN 0.144 nan 8.370 nan 0.000 0.467 101 L N 0.662 121.909 121.223 0.040 0.000 2.056 101 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 101 L C 2.328 179.202 176.870 0.006 0.000 1.078 101 L CA 1.351 56.204 54.840 0.022 0.000 0.749 101 L CB -0.797 41.270 42.059 0.013 0.000 0.901 101 L HN -0.011 nan 8.230 nan 0.000 0.433 102 R N -0.332 120.176 120.500 0.013 0.000 2.091 102 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 102 R C 2.065 178.361 176.300 -0.007 0.000 1.136 102 R CA 1.503 57.607 56.100 0.007 0.000 0.959 102 R CB -0.224 30.086 30.300 0.017 0.000 0.856 102 R HN 0.490 nan 8.270 nan 0.000 0.437 103 E N 0.311 120.515 120.200 0.006 0.000 2.110 103 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 103 E C 2.030 178.521 176.600 -0.182 0.000 0.988 103 E CA 1.150 57.547 56.400 -0.004 0.000 0.804 103 E CB -0.103 29.653 29.700 0.092 0.000 0.745 103 E HN 0.378 nan 8.360 nan 0.000 0.458 104 A N 1.180 123.868 122.820 -0.220 0.000 1.898 104 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 104 A C 2.176 179.622 177.584 -0.230 0.000 1.181 104 A CA 0.946 52.718 52.037 -0.442 0.000 0.620 104 A CB -0.511 18.422 19.000 -0.112 0.000 0.819 104 A HN 0.118 nan 8.150 nan 0.000 0.442 105 I N -0.557 119.951 120.570 -0.103 0.000 2.179 105 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 105 I C 2.399 178.486 176.117 -0.050 0.000 1.088 105 I CA 1.154 62.424 61.300 -0.050 0.000 1.357 105 I CB -0.350 37.641 38.000 -0.015 0.000 1.051 105 I HN 0.157 nan 8.210 nan 0.000 0.409 106 V N 0.499 120.385 119.914 -0.047 0.000 2.252 106 V HA -0.393 3.727 4.120 -0.000 0.000 0.249 106 V C 2.513 178.580 176.094 -0.045 0.000 1.056 106 V CA 2.567 64.852 62.300 -0.026 0.000 1.022 106 V CB -0.874 30.948 31.823 -0.002 0.000 0.641 106 V HN 0.491 nan 8.190 nan 0.000 0.445 107 H N -0.709 118.258 119.070 -0.172 0.000 2.319 107 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 107 H C 2.304 177.559 175.328 -0.120 0.000 1.092 107 H CA 2.395 58.352 56.048 -0.153 0.000 1.302 107 H CB -0.613 29.004 29.762 -0.241 0.000 1.373 107 H HN 0.471 nan 8.280 nan 0.000 0.497 108 C N 0.422 119.623 119.300 -0.164 0.000 2.401 108 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 108 C C 2.682 177.538 174.990 -0.224 0.000 1.233 108 C CA 1.514 60.426 59.018 -0.176 0.000 1.753 108 C CB -0.784 26.911 27.740 -0.076 0.000 2.029 108 C HN 0.688 nan 8.230 nan 0.000 0.478 109 E N 0.747 120.871 120.200 -0.126 0.000 2.077 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 109 E C 2.197 178.766 176.600 -0.052 0.000 0.989 109 E CA 1.436 57.817 56.400 -0.032 0.000 0.800 109 E CB -0.508 29.225 29.700 0.056 0.000 0.746 109 E HN 0.670 nan 8.360 nan 0.000 0.452 110 Q N -0.249 119.460 119.800 -0.152 0.000 2.061 110 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 110 Q C 1.810 177.601 176.000 -0.348 0.000 0.984 110 Q CA 2.085 57.776 55.803 -0.186 0.000 0.846 110 Q CB 0.037 28.637 28.738 -0.230 0.000 0.902 110 Q HN 0.384 nan 8.270 nan 0.000 0.421 111 V N -3.294 116.341 119.914 -0.465 0.000 3.577 111 V HA 0.111 4.231 4.120 -0.000 0.000 0.294 111 V C -0.285 175.539 176.094 -0.449 0.000 1.317 111 V CA 0.618 62.617 62.300 -0.502 0.000 1.169 111 V CB -1.175 30.412 31.823 -0.393 0.000 1.011 111 V HN 0.552 nan 8.190 nan 0.000 0.426 112 H N -0.980 117.810 119.070 -0.466 0.000 2.936 112 H HA -0.164 4.392 4.556 -0.000 0.000 0.276 112 H C 0.132 174.933 175.328 -0.879 0.000 1.216 112 H CA 0.639 56.170 56.048 -0.861 0.000 1.132 112 H CB -1.189 28.347 29.762 -0.378 0.000 1.303 112 H HN 0.646 nan 8.280 nan 0.000 0.370 113 D N 0.206 120.312 120.400 -0.490 0.000 2.524 113 D HA 0.071 4.711 4.640 -0.000 0.000 0.222 113 D C 0.522 176.703 176.300 -0.198 0.000 1.142 113 D CA -0.284 53.569 54.000 -0.246 0.000 0.973 113 D CB -0.146 40.587 40.800 -0.111 0.000 1.025 113 D HN 0.314 nan 8.370 nan 0.000 0.519 114 Y N 1.034 121.361 120.300 0.046 0.000 2.457 114 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 114 Y C 2.267 178.183 175.900 0.026 0.000 1.125 114 Y CA 0.168 58.284 58.100 0.027 0.000 1.254 114 Y CB -0.147 38.321 38.460 0.014 0.000 1.012 114 Y HN 0.209 nan 8.280 nan 0.000 0.555 115 V N -1.337 118.671 119.914 0.158 0.000 2.323 115 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 115 V C 2.210 178.353 176.094 0.081 0.000 1.041 115 V CA 1.938 64.302 62.300 0.106 0.000 1.025 115 V CB -0.845 31.034 31.823 0.093 0.000 0.656 115 V HN 0.295 nan 8.190 nan 0.000 0.451 116 S N -0.177 115.568 115.700 0.075 0.000 2.370 116 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 116 S C 2.107 176.736 174.600 0.047 0.000 1.033 116 S CA 1.876 60.112 58.200 0.060 0.000 1.011 116 S CB -0.442 62.791 63.200 0.055 0.000 0.852 116 S HN 0.540 nan 8.310 nan 0.000 0.457 117 R N 1.183 121.712 120.500 0.048 0.000 2.083 117 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 117 R C 1.889 178.220 176.300 0.052 0.000 1.137 117 R CA 2.028 58.157 56.100 0.050 0.000 0.951 117 R CB -0.557 29.797 30.300 0.089 0.000 0.851 117 R HN 0.286 nan 8.270 nan 0.000 0.434 118 D N 0.444 120.884 120.400 0.066 0.000 2.117 118 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 118 D C 2.012 178.331 176.300 0.032 0.000 0.987 118 D CA 0.830 54.859 54.000 0.049 0.000 0.829 118 D CB -0.132 40.699 40.800 0.052 0.000 0.961 118 D HN 0.230 nan 8.370 nan 0.000 0.460 119 L N 0.033 121.276 121.223 0.033 0.000 2.012 119 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 119 L C 2.293 179.167 176.870 0.007 0.000 1.073 119 L CA 1.134 55.989 54.840 0.025 0.000 0.748 119 L CB -0.284 41.796 42.059 0.035 0.000 0.891 119 L HN 0.192 nan 8.230 nan 0.000 0.431 120 L N -0.231 120.998 121.223 0.009 0.000 2.093 120 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 120 L C 2.694 179.553 176.870 -0.017 0.000 1.085 120 L CA 1.118 55.953 54.840 -0.009 0.000 0.755 120 L CB -0.581 41.479 42.059 0.002 0.000 0.904 120 L HN 0.304 nan 8.230 nan 0.000 0.435 121 K N 0.188 120.587 120.400 -0.000 0.000 2.148 121 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 121 K C 1.394 177.991 176.600 -0.006 0.000 1.050 121 K CA 1.494 57.782 56.287 0.002 0.000 0.942 121 K CB 0.013 32.522 32.500 0.015 0.000 0.724 121 K HN 0.269 nan 8.250 nan 0.000 0.446 122 D N 0.974 121.370 120.400 -0.008 0.000 2.117 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 122 D C 2.019 178.287 176.300 -0.054 0.000 0.982 122 D CA 0.965 54.961 54.000 -0.006 0.000 0.828 122 D CB -0.106 40.703 40.800 0.015 0.000 0.967 122 D HN 0.283 nan 8.370 nan 0.000 0.464 123 I N 0.567 121.055 120.570 -0.137 0.000 2.226 123 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 123 I C 2.385 178.393 176.117 -0.182 0.000 1.100 123 I CA 0.481 61.575 61.300 -0.343 0.000 1.374 123 I CB -0.160 37.627 38.000 -0.355 0.000 1.057 123 I HN 0.005 nan 8.210 nan 0.000 0.413 124 L N 1.090 122.265 121.223 -0.080 0.000 2.042 124 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 124 L C 2.443 179.319 176.870 0.009 0.000 1.076 124 L CA 1.997 56.825 54.840 -0.020 0.000 0.749 124 L CB -0.701 41.356 42.059 -0.003 0.000 0.893 124 L HN 0.284 nan 8.230 nan 0.000 0.432 125 E N -1.237 118.968 120.200 0.008 0.000 2.077 125 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 125 E C 2.234 178.867 176.600 0.056 0.000 0.989 125 E CA 1.212 57.631 56.400 0.033 0.000 0.800 125 E CB -0.188 29.530 29.700 0.029 0.000 0.746 125 E HN 0.618 nan 8.360 nan 0.000 0.452 126 S N 0.076 115.807 115.700 0.053 0.000 2.402 126 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 126 S C 1.707 176.397 174.600 0.149 0.000 1.021 126 S CA 1.004 59.270 58.200 0.109 0.000 0.974 126 S CB -0.196 63.111 63.200 0.178 0.000 0.800 126 S HN 0.247 nan 8.310 nan 0.000 0.484 127 E N 1.398 121.668 120.200 0.116 0.000 2.150 127 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 127 E C 2.044 178.742 176.600 0.163 0.000 0.985 127 E CA 1.015 57.518 56.400 0.171 0.000 0.814 127 E CB -0.412 29.360 29.700 0.120 0.000 0.752 127 E HN 0.751 nan 8.360 nan 0.000 0.466 128 E N 0.733 121.001 120.200 0.113 0.000 2.152 128 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 128 E C 1.924 178.599 176.600 0.125 0.000 0.983 128 E CA 0.488 56.948 56.400 0.101 0.000 0.818 128 E CB 0.009 29.750 29.700 0.069 0.000 0.758 128 E HN 0.353 nan 8.360 nan 0.000 0.467 129 E N 0.065 120.348 120.200 0.139 0.000 2.077 129 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 129 E C 2.005 178.755 176.600 0.250 0.000 0.989 129 E CA 0.874 57.370 56.400 0.160 0.000 0.800 129 E CB -0.151 29.626 29.700 0.129 0.000 0.746 129 E HN 0.399 nan 8.360 nan 0.000 0.452 130 H N 0.184 119.338 119.070 0.139 0.000 2.353 130 H HA -0.098 4.458 4.556 0.000 0.000 0.300 130 H C 2.190 177.639 175.328 0.201 0.000 1.090 130 H CA 1.019 57.171 56.048 0.173 0.000 1.327 130 H CB 0.135 29.982 29.762 0.142 0.000 1.383 130 H HN 0.103 nan 8.280 nan 0.000 0.508 131 I N 0.543 121.212 120.570 0.165 0.000 2.286 131 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 131 I C 2.329 178.496 176.117 0.083 0.000 1.115 131 I CA 1.448 62.785 61.300 0.063 0.000 1.392 131 I CB -0.191 37.843 38.000 0.056 0.000 1.065 131 I HN 0.348 nan 8.210 nan 0.000 0.418 132 D N 0.217 120.692 120.400 0.125 0.000 2.097 132 D HA -0.292 4.348 4.640 -0.000 0.000 0.195 132 D C 2.132 178.504 176.300 0.121 0.000 0.989 132 D CA 1.488 55.552 54.000 0.105 0.000 0.827 132 D CB -0.233 40.636 40.800 0.115 0.000 0.966 132 D HN 0.405 nan 8.370 nan 0.000 0.456 133 Y N 0.340 120.692 120.300 0.088 0.000 2.128 133 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 133 Y C 1.907 177.821 175.900 0.023 0.000 1.154 133 Y CA 1.334 59.480 58.100 0.076 0.000 1.149 133 Y CB -0.367 38.197 38.460 0.174 0.000 0.976 133 Y HN -0.013 nan 8.280 nan 0.000 0.505 134 L N 1.014 122.238 121.223 0.001 0.000 1.994 134 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 134 L C 2.368 179.132 176.870 -0.177 0.000 1.071 134 L CA 1.930 56.684 54.840 -0.144 0.000 0.745 134 L CB -1.559 40.465 42.059 -0.059 0.000 0.892 134 L HN 0.366 nan 8.230 nan 0.000 0.431 135 E N -1.011 119.129 120.200 -0.099 0.000 2.085 135 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 135 E C 1.942 178.470 176.600 -0.121 0.000 0.994 135 E CA 1.802 58.148 56.400 -0.090 0.000 0.801 135 E CB -0.231 29.443 29.700 -0.043 0.000 0.743 135 E HN 0.502 nan 8.360 nan 0.000 0.453 136 T N 1.398 115.872 114.554 -0.133 0.000 2.684 136 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 136 T C 1.811 176.385 174.700 -0.210 0.000 1.036 136 T CA 1.137 63.153 62.100 -0.140 0.000 1.148 136 T CB -0.125 68.681 68.868 -0.102 0.000 0.863 136 T HN 0.066 nan 8.240 nan 0.000 0.436 137 Q N 0.374 119.963 119.800 -0.353 0.000 2.119 137 Q HA 0.076 4.416 4.340 -0.000 0.000 0.201 137 Q C 2.350 178.081 176.000 -0.448 0.000 0.972 137 Q CA 0.813 56.378 55.803 -0.396 0.000 0.847 137 Q CB -0.709 27.707 28.738 -0.537 0.000 0.903 137 Q HN 0.333 nan 8.270 nan 0.000 0.433 138 L N 0.066 121.089 121.223 -0.333 0.000 2.093 138 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 138 L C 2.216 178.956 176.870 -0.216 0.000 1.085 138 L CA 1.891 56.566 54.840 -0.274 0.000 0.755 138 L CB -1.515 40.438 42.059 -0.176 0.000 0.904 138 L HN 0.270 nan 8.230 nan 0.000 0.435 139 G N -1.074 107.626 108.800 -0.165 0.000 2.422 139 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 139 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 139 G C 1.732 176.567 174.900 -0.108 0.000 1.146 139 G CA 0.651 45.683 45.100 -0.113 0.000 0.769 139 G HN 0.359 nan 8.290 nan 0.000 0.547 140 L N 0.041 121.186 121.223 -0.130 0.000 2.109 140 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 140 L C 2.784 179.603 176.870 -0.085 0.000 1.086 140 L CA 0.313 55.123 54.840 -0.050 0.000 0.760 140 L CB -0.247 41.858 42.059 0.077 0.000 0.910 140 L HN 0.171 nan 8.230 nan 0.000 0.437 141 I N -0.370 120.020 120.570 -0.300 0.000 2.194 141 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 141 I C 2.611 178.661 176.117 -0.112 0.000 1.093 141 I CA 1.193 62.331 61.300 -0.271 0.000 1.355 141 I CB -0.286 37.470 38.000 -0.407 0.000 1.046 141 I HN 0.413 nan 8.210 nan 0.000 0.413 142 Q N 0.889 120.625 119.800 -0.106 0.000 2.123 142 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 142 Q C 2.112 178.091 176.000 -0.034 0.000 0.966 142 Q CA 1.362 57.128 55.803 -0.062 0.000 0.845 142 Q CB -0.278 28.424 28.738 -0.060 0.000 0.907 142 Q HN 0.572 nan 8.270 nan 0.000 0.439 143 K N 0.515 120.899 120.400 -0.027 0.000 2.116 143 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 143 K C 2.050 178.655 176.600 0.009 0.000 1.052 143 K CA 1.392 57.674 56.287 -0.008 0.000 0.952 143 K CB 0.140 32.638 32.500 -0.004 0.000 0.729 143 K HN 0.181 nan 8.250 nan 0.000 0.446 144 V N -2.708 117.222 119.914 0.027 0.000 3.643 144 V HA 0.375 4.495 4.120 -0.000 0.000 0.280 144 V C 0.487 176.606 176.094 0.041 0.000 1.351 144 V CA 0.117 62.442 62.300 0.042 0.000 1.073 144 V CB -0.243 31.622 31.823 0.070 0.000 0.863 144 V HN 0.319 nan 8.190 nan 0.000 0.436 145 G N 0.529 109.347 108.800 0.031 0.000 2.721 145 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 145 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 145 G C -0.315 174.617 174.900 0.053 0.000 1.236 145 G CA -0.097 45.018 45.100 0.024 0.000 0.786 145 G HN 0.799 nan 8.290 nan 0.000 0.616 146 L N 0.737 121.979 121.223 0.031 0.000 2.042 146 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 146 L C 2.475 179.401 176.870 0.094 0.000 1.076 146 L CA 3.150 58.024 54.840 0.055 0.000 0.749 146 L CB -0.511 41.556 42.059 0.014 0.000 0.893 146 L HN 0.812 nan 8.230 nan 0.000 0.432 147 E N -0.820 119.411 120.200 0.052 0.000 2.072 147 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 147 E C 1.873 178.497 176.600 0.041 0.000 0.985 147 E CA 1.076 57.498 56.400 0.037 0.000 0.801 147 E CB -0.147 29.561 29.700 0.013 0.000 0.750 147 E HN 0.538 nan 8.360 nan 0.000 0.452 148 N N 0.428 119.157 118.700 0.048 0.000 2.120 148 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 148 N C 1.565 177.109 175.510 0.056 0.000 1.024 148 N CA 0.850 53.922 53.050 0.036 0.000 0.852 148 N CB -0.472 38.037 38.487 0.037 0.000 1.003 148 N HN 0.228 nan 8.380 nan 0.000 0.424 149 Y N 1.550 121.859 120.300 0.014 0.000 2.128 149 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 149 Y C 2.058 178.024 175.900 0.109 0.000 1.154 149 Y CA 1.489 59.622 58.100 0.056 0.000 1.149 149 Y CB -0.335 38.126 38.460 0.001 0.000 0.976 149 Y HN -0.002 nan 8.280 nan 0.000 0.505 150 L N -0.073 121.218 121.223 0.113 0.000 2.056 150 L HA -0.244 4.096 4.340 -0.000 0.000 0.207 150 L C 2.646 179.485 176.870 -0.051 0.000 1.078 150 L CA 1.757 56.618 54.840 0.036 0.000 0.749 150 L CB -0.812 41.296 42.059 0.081 0.000 0.901 150 L HN 0.316 nan 8.230 nan 0.000 0.433 151 Q N 0.164 119.929 119.800 -0.058 0.000 2.077 151 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 151 Q C 2.186 178.067 176.000 -0.198 0.000 0.989 151 Q CA 2.124 57.859 55.803 -0.113 0.000 0.853 151 Q CB 0.013 28.705 28.738 -0.077 0.000 0.907 151 Q HN 0.386 nan 8.270 nan 0.000 0.418 152 S N -0.591 114.974 115.700 -0.224 0.000 2.507 152 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 152 S C 0.365 174.591 174.600 -0.622 0.000 0.988 152 S CA 0.740 58.723 58.200 -0.363 0.000 0.944 152 S CB -0.114 62.859 63.200 -0.379 0.000 0.762 152 S HN 0.468 nan 8.310 nan 0.000 0.526 153 H N -0.748 118.117 119.070 -0.342 0.000 2.592 153 H HA 0.394 4.950 4.556 -0.000 0.000 0.279 153 H C 1.478 176.671 175.328 -0.225 0.000 1.089 153 H CA -0.116 55.744 56.048 -0.313 0.000 1.150 153 H CB 0.092 29.582 29.762 -0.453 0.000 1.575 153 H HN 0.258 nan 8.280 nan 0.000 0.547 154 M N -0.565 118.907 119.600 -0.214 0.000 2.123 154 M HA -0.016 4.464 4.480 -0.000 0.000 0.263 154 M C 0.111 176.305 176.300 -0.178 0.000 1.069 154 M CA 1.435 56.593 55.300 -0.236 0.000 1.133 154 M CB 0.058 32.390 32.600 -0.446 0.000 1.356 154 M HN 0.339 nan 8.290 nan 0.000 0.415 155 H N 0.532 119.574 119.070 -0.046 0.000 2.473 155 H HA 0.228 4.784 4.556 0.000 0.000 0.327 155 H C -0.340 174.959 175.328 -0.048 0.000 1.105 155 H CA -0.996 55.029 56.048 -0.039 0.000 1.280 155 H CB 0.861 30.597 29.762 -0.043 0.000 1.450 155 H HN 0.201 nan 8.280 nan 0.000 0.492 156 E N 0.000 120.263 120.200 0.105 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.726 29.700 0.044 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440