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 3ise_1_U 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 0.000 174.883 174.900 -0.029 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 D N 1.174 121.566 120.400 -0.013 0.000 2.583 4 D HA 0.012 4.652 4.640 -0.000 0.000 0.232 4 D C 1.539 177.861 176.300 0.036 0.000 1.128 4 D CA 0.471 54.479 54.000 0.013 0.000 0.859 4 D CB 0.959 41.771 40.800 0.020 0.000 1.169 4 D HN 0.338 nan 8.370 nan 0.000 0.481 5 K N 2.196 122.614 120.400 0.030 0.000 2.148 5 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 5 K C 1.352 177.961 176.600 0.016 0.000 1.050 5 K CA 0.972 57.266 56.287 0.012 0.000 0.942 5 K CB 0.185 32.684 32.500 -0.002 0.000 0.724 5 K HN 0.357 nan 8.250 nan 0.000 0.446 6 K N -0.213 120.224 120.400 0.062 0.000 2.186 6 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 6 K C 1.842 178.505 176.600 0.105 0.000 1.052 6 K CA 0.366 56.653 56.287 -0.001 0.000 0.965 6 K CB 0.282 32.741 32.500 -0.068 0.000 0.746 6 K HN -0.098 nan 8.250 nan 0.000 0.457 7 V N 1.923 121.993 119.914 0.260 0.000 2.287 7 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 7 V C 2.097 178.283 176.094 0.153 0.000 1.053 7 V CA 1.723 64.186 62.300 0.272 0.000 1.027 7 V CB -0.389 31.532 31.823 0.163 0.000 0.646 7 V HN 0.293 nan 8.190 nan 0.000 0.447 8 I N -0.574 120.043 120.570 0.079 0.000 2.264 8 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 8 I C 2.634 178.760 176.117 0.014 0.000 1.111 8 I CA 1.581 62.905 61.300 0.041 0.000 1.382 8 I CB -0.362 37.647 38.000 0.014 0.000 1.060 8 I HN 0.382 nan 8.210 nan 0.000 0.418 9 Q N -0.207 119.575 119.800 -0.030 0.000 2.046 9 Q HA -0.202 4.137 4.340 -0.000 0.000 0.200 9 Q C 2.322 178.261 176.000 -0.102 0.000 0.975 9 Q CA 1.366 57.105 55.803 -0.106 0.000 0.836 9 Q CB -0.080 28.533 28.738 -0.209 0.000 0.896 9 Q HN 0.522 nan 8.270 nan 0.000 0.428 10 H N 0.014 119.068 119.070 -0.027 0.000 2.352 10 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 10 H C 2.119 177.449 175.328 0.003 0.000 1.097 10 H CA 1.385 57.424 56.048 -0.015 0.000 1.311 10 H CB -0.094 29.670 29.762 0.003 0.000 1.377 10 H HN 0.256 nan 8.280 nan 0.000 0.504 11 L N 0.373 121.671 121.223 0.125 0.000 2.027 11 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 11 L C 2.366 179.265 176.870 0.048 0.000 1.074 11 L CA 0.840 55.728 54.840 0.081 0.000 0.745 11 L CB -0.408 41.694 42.059 0.072 0.000 0.898 11 L HN 0.192 nan 8.230 nan 0.000 0.433 12 N N 0.344 119.060 118.700 0.027 0.000 2.289 12 N HA -0.198 4.542 4.740 -0.000 0.000 0.184 12 N C 1.767 177.279 175.510 0.003 0.000 1.016 12 N CA 1.126 54.181 53.050 0.009 0.000 0.872 12 N CB 0.018 38.501 38.487 -0.007 0.000 0.973 12 N HN 0.329 nan 8.380 nan 0.000 0.433 13 K N 0.471 120.873 120.400 0.003 0.000 2.076 13 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 13 K C 1.839 178.451 176.600 0.021 0.000 1.051 13 K CA 0.555 56.843 56.287 0.001 0.000 0.949 13 K CB 0.129 32.622 32.500 -0.011 0.000 0.726 13 K HN -0.059 nan 8.250 nan 0.000 0.443 14 I N 1.737 122.331 120.570 0.041 0.000 2.142 14 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 14 I C 2.385 178.521 176.117 0.032 0.000 1.078 14 I CA 0.867 62.192 61.300 0.041 0.000 1.343 14 I CB -1.292 36.736 38.000 0.045 0.000 1.046 14 I HN 0.289 nan 8.210 nan 0.000 0.405 15 L N 1.953 123.194 121.223 0.031 0.000 2.021 15 L HA -0.161 4.178 4.340 -0.000 0.000 0.215 15 L C 2.399 179.277 176.870 0.012 0.000 1.074 15 L CA 2.460 57.316 54.840 0.026 0.000 0.760 15 L CB -1.494 40.579 42.059 0.022 0.000 0.889 15 L HN 0.249 nan 8.230 nan 0.000 0.433 16 G N -0.585 108.218 108.800 0.005 0.000 2.469 16 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 16 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 16 G C 1.469 176.363 174.900 -0.009 0.000 1.150 16 G CA 1.016 46.112 45.100 -0.007 0.000 0.763 16 G HN 0.529 nan 8.290 nan 0.000 0.561 17 N N 0.573 119.275 118.700 0.003 0.000 2.188 17 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 17 N C 2.153 177.662 175.510 -0.002 0.000 1.018 17 N CA 0.883 53.934 53.050 0.002 0.000 0.858 17 N CB -0.252 38.249 38.487 0.024 0.000 0.989 17 N HN 0.272 nan 8.380 nan 0.000 0.426 18 E N 1.176 121.388 120.200 0.021 0.000 2.085 18 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 18 E C 2.216 178.803 176.600 -0.021 0.000 0.994 18 E CA 0.530 56.949 56.400 0.033 0.000 0.801 18 E CB -0.355 29.391 29.700 0.076 0.000 0.743 18 E HN 0.395 nan 8.360 nan 0.000 0.453 19 L N 0.337 121.543 121.223 -0.028 0.000 2.131 19 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 19 L C 2.495 179.316 176.870 -0.082 0.000 1.092 19 L CA 0.700 55.510 54.840 -0.051 0.000 0.759 19 L CB -0.342 41.694 42.059 -0.039 0.000 0.903 19 L HN 0.090 nan 8.230 nan 0.000 0.435 20 I N -0.262 120.256 120.570 -0.087 0.000 2.315 20 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 20 I C 2.732 178.716 176.117 -0.222 0.000 1.117 20 I CA 0.998 62.225 61.300 -0.121 0.000 1.404 20 I CB -0.358 37.586 38.000 -0.093 0.000 1.071 20 I HN 0.175 nan 8.210 nan 0.000 0.419 21 A N 1.049 123.710 122.820 -0.266 0.000 1.897 21 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 21 A C 2.267 179.513 177.584 -0.563 0.000 1.181 21 A CA 1.058 52.734 52.037 -0.601 0.000 0.620 21 A CB -0.637 18.137 19.000 -0.377 0.000 0.821 21 A HN 0.303 nan 8.150 nan 0.000 0.443 22 I N 0.431 120.869 120.570 -0.220 0.000 2.069 22 I HA -0.346 3.823 4.170 -0.000 0.000 0.237 22 I C 2.181 178.266 176.117 -0.054 0.000 1.053 22 I CA 1.803 63.052 61.300 -0.086 0.000 1.311 22 I CB -0.564 37.395 38.000 -0.067 0.000 1.030 22 I HN 0.307 nan 8.210 nan 0.000 0.398 23 N N 0.373 119.015 118.700 -0.097 0.000 2.142 23 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 23 N C 1.704 177.185 175.510 -0.048 0.000 1.023 23 N CA 1.033 54.053 53.050 -0.051 0.000 0.852 23 N CB -0.503 37.937 38.487 -0.079 0.000 0.998 23 N HN 0.433 nan 8.380 nan 0.000 0.424 24 Q N -0.354 119.335 119.800 -0.186 0.000 2.045 24 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 24 Q C 1.269 177.168 176.000 -0.168 0.000 0.991 24 Q CA 1.554 57.184 55.803 -0.288 0.000 0.851 24 Q CB -0.146 28.368 28.738 -0.374 0.000 0.911 24 Q HN 0.374 nan 8.270 nan 0.000 0.418 25 Y N -0.786 119.503 120.300 -0.019 0.000 2.293 25 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 25 Y C 1.947 177.936 175.900 0.148 0.000 1.137 25 Y CA 0.491 58.658 58.100 0.111 0.000 1.202 25 Y CB -0.881 37.673 38.460 0.157 0.000 0.990 25 Y HN 0.224 nan 8.280 nan 0.000 0.537 26 F N -0.208 119.829 119.950 0.145 0.000 2.113 26 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 26 F C 2.252 178.110 175.800 0.096 0.000 1.103 26 F CA 0.970 59.041 58.000 0.119 0.000 1.248 26 F CB -0.433 38.599 39.000 0.053 0.000 0.999 26 F HN 0.034 nan 8.300 nan 0.000 0.475 27 L N 0.050 121.419 121.223 0.244 0.000 2.017 27 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 27 L C 2.389 179.277 176.870 0.029 0.000 1.073 27 L CA 2.058 56.962 54.840 0.108 0.000 0.745 27 L CB -1.229 40.853 42.059 0.039 0.000 0.894 27 L HN 0.232 nan 8.230 nan 0.000 0.432 28 H N -1.696 117.323 119.070 -0.084 0.000 2.319 28 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 28 H C 2.441 177.666 175.328 -0.173 0.000 1.097 28 H CA 1.244 57.120 56.048 -0.288 0.000 1.285 28 H CB -0.021 29.629 29.762 -0.188 0.000 1.368 28 H HN 0.495 nan 8.280 nan 0.000 0.495 29 S N 0.384 116.188 115.700 0.174 0.000 2.377 29 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 29 S C 2.187 176.801 174.600 0.023 0.000 1.042 29 S CA 1.541 59.838 58.200 0.161 0.000 1.086 29 S CB 0.004 63.171 63.200 -0.056 0.000 0.995 29 S HN 0.250 nan 8.310 nan 0.000 0.428 30 R N 0.717 121.135 120.500 -0.137 0.000 2.152 30 R HA 0.159 4.498 4.340 -0.000 0.000 0.232 30 R C 2.322 178.509 176.300 -0.189 0.000 1.117 30 R CA 1.291 57.309 56.100 -0.137 0.000 0.981 30 R CB -0.974 29.266 30.300 -0.101 0.000 0.870 30 R HN 0.556 nan 8.270 nan 0.000 0.451 31 M N -1.571 117.839 119.600 -0.316 0.000 2.064 31 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 31 M C 1.635 177.504 176.300 -0.717 0.000 1.073 31 M CA 1.413 56.285 55.300 -0.713 0.000 1.124 31 M CB -0.363 31.676 32.600 -0.934 0.000 1.326 31 M HN 0.122 nan 8.290 nan 0.000 0.410 32 W N 1.361 122.442 121.300 -0.364 0.000 2.325 32 W HA -0.183 4.477 4.660 -0.000 0.000 0.299 32 W C 2.017 178.533 176.519 -0.006 0.000 1.215 32 W CA 1.401 58.717 57.345 -0.048 0.000 1.244 32 W CB -1.482 28.005 29.460 0.044 0.000 1.140 32 W HN 0.452 nan 8.180 nan 0.000 0.523 33 N N -0.139 118.646 118.700 0.142 0.000 2.171 33 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 33 N C 1.325 176.877 175.510 0.069 0.000 1.021 33 N CA 1.427 54.529 53.050 0.088 0.000 0.854 33 N CB -0.471 38.023 38.487 0.012 0.000 0.994 33 N HN 0.024 nan 8.380 nan 0.000 0.426 34 D N 0.025 120.415 120.400 -0.017 0.000 2.149 34 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 34 D C 1.246 177.647 176.300 0.169 0.000 0.990 34 D CA 1.005 55.006 54.000 0.002 0.000 0.839 34 D CB 0.055 40.773 40.800 -0.136 0.000 0.948 34 D HN 0.281 nan 8.370 nan 0.000 0.460 35 W N 0.063 121.422 121.300 0.098 0.000 2.800 35 W HA 0.310 4.969 4.660 -0.000 0.000 0.249 35 W C 1.822 178.398 176.519 0.094 0.000 1.294 35 W CA 1.239 58.645 57.345 0.101 0.000 1.402 35 W CB -0.496 29.050 29.460 0.144 0.000 1.126 35 W HN 0.287 nan 8.180 nan 0.000 0.652 36 G N -0.139 108.843 108.800 0.303 0.000 2.159 36 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.227 36 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.227 36 G C 0.133 175.134 174.900 0.170 0.000 0.986 36 G CA -0.213 45.004 45.100 0.195 0.000 0.651 36 G HN 0.154 nan 8.290 nan 0.000 0.523 37 L N 0.794 122.156 121.223 0.232 0.000 2.466 37 L HA 0.336 4.676 4.340 -0.000 0.000 0.248 37 L C 1.724 178.655 176.870 0.101 0.000 1.240 37 L CA -0.354 54.575 54.840 0.148 0.000 1.180 37 L CB 0.340 42.513 42.059 0.189 0.000 1.413 37 L HN 0.101 nan 8.230 nan 0.000 0.406 38 K N 0.318 120.769 120.400 0.085 0.000 2.365 38 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 38 K C 1.993 178.628 176.600 0.057 0.000 1.045 38 K CA 0.596 56.929 56.287 0.077 0.000 0.962 38 K CB 0.168 32.713 32.500 0.074 0.000 0.759 38 K HN 0.378 nan 8.250 nan 0.000 0.469 39 R N 0.718 121.240 120.500 0.036 0.000 2.100 39 R HA 0.045 4.385 4.340 -0.000 0.000 0.220 39 R C 2.037 178.383 176.300 0.076 0.000 1.091 39 R CA 0.525 56.651 56.100 0.044 0.000 0.986 39 R CB 0.040 30.322 30.300 -0.030 0.000 0.888 39 R HN 0.078 nan 8.270 nan 0.000 0.444 40 L N -0.426 120.770 121.223 -0.046 0.000 2.027 40 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 40 L C 2.522 179.353 176.870 -0.064 0.000 1.074 40 L CA 1.586 56.244 54.840 -0.303 0.000 0.745 40 L CB -0.677 40.696 42.059 -1.144 0.000 0.898 40 L HN 0.379 nan 8.230 nan 0.000 0.433 41 G N -0.560 108.290 108.800 0.084 0.000 2.476 41 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.218 41 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.218 41 G C 1.734 176.742 174.900 0.180 0.000 1.164 41 G CA 0.931 46.178 45.100 0.245 0.000 0.768 41 G HN 0.485 nan 8.290 nan 0.000 0.560 42 A N 0.337 123.239 122.820 0.137 0.000 1.877 42 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 42 A C 2.092 179.854 177.584 0.297 0.000 1.186 42 A CA 2.074 54.217 52.037 0.176 0.000 0.620 42 A CB -0.878 18.212 19.000 0.149 0.000 0.822 42 A HN 0.583 nan 8.150 nan 0.000 0.443 43 H N -0.740 118.413 119.070 0.138 0.000 2.353 43 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 43 H C 2.043 177.409 175.328 0.063 0.000 1.090 43 H CA 2.043 58.130 56.048 0.064 0.000 1.327 43 H CB -0.005 29.710 29.762 -0.077 0.000 1.383 43 H HN 0.505 nan 8.280 nan 0.000 0.508 44 E N -0.483 119.880 120.200 0.271 0.000 2.106 44 E HA -0.207 4.142 4.350 -0.000 0.000 0.192 44 E C 1.929 178.611 176.600 0.137 0.000 0.984 44 E CA 1.176 57.740 56.400 0.273 0.000 0.806 44 E CB -0.517 29.513 29.700 0.550 0.000 0.750 44 E HN 0.675 nan 8.360 nan 0.000 0.458 45 Y N -0.142 120.147 120.300 -0.018 0.000 2.274 45 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 45 Y C 1.728 177.504 175.900 -0.207 0.000 1.145 45 Y CA 2.323 60.327 58.100 -0.160 0.000 1.203 45 Y CB -0.297 38.004 38.460 -0.265 0.000 0.984 45 Y HN 0.231 nan 8.280 nan 0.000 0.533 46 H N -0.456 118.510 119.070 -0.172 0.000 2.436 46 H HA -0.063 4.493 4.556 -0.000 0.000 0.294 46 H C 2.030 177.150 175.328 -0.347 0.000 1.048 46 H CA 1.340 57.205 56.048 -0.304 0.000 1.353 46 H CB 0.148 29.752 29.762 -0.264 0.000 1.414 46 H HN 0.313 nan 8.280 nan 0.000 0.536 47 E N -0.033 120.008 120.200 -0.265 0.000 2.106 47 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 47 E C 2.313 178.857 176.600 -0.092 0.000 0.984 47 E CA 0.848 57.052 56.400 -0.327 0.000 0.806 47 E CB -0.241 29.134 29.700 -0.542 0.000 0.750 47 E HN 0.277 nan 8.360 nan 0.000 0.458 48 S N 0.387 116.087 115.700 -0.000 0.000 2.383 48 S HA -0.067 4.402 4.470 -0.000 0.000 0.227 48 S C 1.963 176.523 174.600 -0.065 0.000 1.026 48 S CA 0.417 58.684 58.200 0.111 0.000 0.981 48 S CB 0.001 63.316 63.200 0.190 0.000 0.818 48 S HN 0.105 nan 8.310 nan 0.000 0.472 49 I N 2.024 122.445 120.570 -0.248 0.000 2.315 49 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 49 I C 1.957 177.948 176.117 -0.210 0.000 1.117 49 I CA 1.273 62.418 61.300 -0.258 0.000 1.404 49 I CB -1.275 36.513 38.000 -0.355 0.000 1.071 49 I HN 0.308 nan 8.210 nan 0.000 0.419 50 D N 0.885 121.146 120.400 -0.232 0.000 2.144 50 D HA -0.172 4.467 4.640 -0.000 0.000 0.199 50 D C 2.067 178.062 176.300 -0.509 0.000 0.984 50 D CA 1.057 54.848 54.000 -0.349 0.000 0.834 50 D CB -0.043 40.572 40.800 -0.308 0.000 0.955 50 D HN 0.347 nan 8.370 nan 0.000 0.465 51 E N 0.019 120.086 120.200 -0.222 0.000 2.208 51 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 51 E C 2.250 178.811 176.600 -0.065 0.000 0.988 51 E CA 0.279 56.634 56.400 -0.075 0.000 0.828 51 E CB -0.105 29.654 29.700 0.098 0.000 0.763 51 E HN 0.439 nan 8.360 nan 0.000 0.478 52 M N 0.404 119.947 119.600 -0.094 0.000 2.132 52 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 52 M C 2.139 178.402 176.300 -0.062 0.000 1.065 52 M CA 1.395 56.654 55.300 -0.069 0.000 1.122 52 M CB -0.310 32.241 32.600 -0.081 0.000 1.365 52 M HN -0.077 nan 8.290 nan 0.000 0.411 53 K N -0.349 119.980 120.400 -0.118 0.000 2.097 53 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 53 K C 1.702 178.310 176.600 0.014 0.000 1.050 53 K CA 1.365 57.606 56.287 -0.076 0.000 0.938 53 K CB -0.347 32.083 32.500 -0.116 0.000 0.718 53 K HN 0.530 nan 8.250 nan 0.000 0.442 54 H N -0.011 119.061 119.070 0.004 0.000 2.352 54 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 54 H C 2.169 177.504 175.328 0.012 0.000 1.097 54 H CA 0.780 56.836 56.048 0.013 0.000 1.311 54 H CB 0.019 29.796 29.762 0.024 0.000 1.377 54 H HN 0.274 nan 8.280 nan 0.000 0.504 55 A N 0.850 123.745 122.820 0.126 0.000 1.902 55 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 55 A C 2.050 179.664 177.584 0.049 0.000 1.181 55 A CA 1.812 53.889 52.037 0.068 0.000 0.623 55 A CB -0.330 18.689 19.000 0.031 0.000 0.818 55 A HN 0.372 nan 8.150 nan 0.000 0.443 56 D N -0.125 120.298 120.400 0.039 0.000 2.084 56 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 56 D C 1.811 178.135 176.300 0.041 0.000 0.990 56 D CA 1.264 55.282 54.000 0.029 0.000 0.826 56 D CB -0.100 40.709 40.800 0.016 0.000 0.971 56 D HN 0.159 nan 8.370 nan 0.000 0.453 57 K N 0.236 120.670 120.400 0.058 0.000 2.063 57 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 57 K C 2.435 179.067 176.600 0.054 0.000 1.048 57 K CA 0.473 56.793 56.287 0.055 0.000 0.928 57 K CB -0.676 31.866 32.500 0.071 0.000 0.713 57 K HN 0.326 nan 8.250 nan 0.000 0.442 58 L N 0.399 121.658 121.223 0.059 0.000 2.027 58 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 58 L C 2.436 179.338 176.870 0.053 0.000 1.074 58 L CA 0.896 55.769 54.840 0.055 0.000 0.745 58 L CB -0.379 41.711 42.059 0.053 0.000 0.898 58 L HN 0.078 nan 8.230 nan 0.000 0.433 59 I N -0.204 120.394 120.570 0.045 0.000 2.208 59 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 59 I C 2.391 178.539 176.117 0.052 0.000 1.097 59 I CA 1.475 62.799 61.300 0.040 0.000 1.363 59 I CB -0.327 37.690 38.000 0.028 0.000 1.051 59 I HN 0.339 nan 8.210 nan 0.000 0.413 60 E N 0.249 120.482 120.200 0.055 0.000 2.107 60 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 60 E C 2.195 178.863 176.600 0.114 0.000 0.982 60 E CA 0.702 57.143 56.400 0.068 0.000 0.809 60 E CB -0.103 29.623 29.700 0.044 0.000 0.756 60 E HN 0.246 nan 8.360 nan 0.000 0.459 61 R N 1.591 122.156 120.500 0.108 0.000 2.073 61 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 61 R C 2.058 178.463 176.300 0.175 0.000 1.134 61 R CA 1.261 57.459 56.100 0.164 0.000 0.952 61 R CB -0.678 29.692 30.300 0.116 0.000 0.850 61 R HN 0.131 nan 8.270 nan 0.000 0.433 62 I N 0.201 120.834 120.570 0.105 0.000 2.151 62 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 62 I C 1.717 177.869 176.117 0.059 0.000 1.080 62 I CA 1.015 62.357 61.300 0.070 0.000 1.339 62 I CB -0.305 37.723 38.000 0.046 0.000 1.039 62 I HN 0.167 nan 8.210 nan 0.000 0.409 63 L N -0.393 120.875 121.223 0.076 0.000 2.141 63 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 63 L C 2.204 179.126 176.870 0.086 0.000 1.094 63 L CA 1.688 56.567 54.840 0.064 0.000 0.763 63 L CB -1.208 40.893 42.059 0.070 0.000 0.908 63 L HN 0.245 nan 8.230 nan 0.000 0.437 64 F N -0.493 119.464 119.950 0.010 0.000 2.259 64 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 64 F C 1.924 177.730 175.800 0.011 0.000 1.088 64 F CA 1.191 59.197 58.000 0.011 0.000 1.358 64 F CB -0.158 38.850 39.000 0.013 0.000 1.040 64 F HN -0.025 nan 8.300 nan 0.000 0.505 65 L N 0.146 121.254 121.223 -0.191 0.000 2.599 65 L HA 0.035 4.374 4.340 -0.000 0.000 0.230 65 L C 0.780 177.534 176.870 -0.193 0.000 1.141 65 L CA 0.797 55.475 54.840 -0.270 0.000 0.877 65 L CB -0.549 41.470 42.059 -0.067 0.000 1.009 65 L HN 0.225 nan 8.230 nan 0.000 0.447 66 E N -1.149 118.966 120.200 -0.141 0.000 3.763 66 E HA -0.159 4.191 4.350 -0.000 0.000 0.319 66 E C 0.856 177.425 176.600 -0.052 0.000 0.804 66 E CA 0.250 56.594 56.400 -0.092 0.000 1.196 66 E CB -1.267 28.364 29.700 -0.115 0.000 1.607 66 E HN 0.631 nan 8.360 nan 0.000 0.431 67 G N 0.073 108.852 108.800 -0.035 0.000 2.535 67 G HA2 0.577 4.537 3.960 -0.000 0.000 0.282 67 G HA3 0.577 4.537 3.960 -0.000 0.000 0.282 67 G C -0.205 174.690 174.900 -0.009 0.000 1.350 67 G CA -0.661 44.428 45.100 -0.018 0.000 1.039 67 G HN 0.035 nan 8.290 nan 0.000 0.509 68 L N 1.431 122.650 121.223 -0.007 0.000 2.318 68 L HA 0.305 4.644 4.340 -0.000 0.000 0.277 68 L C -2.229 174.640 176.870 -0.001 0.000 1.008 68 L CA -1.669 53.169 54.840 -0.004 0.000 0.846 68 L CB 2.089 44.143 42.059 -0.009 0.000 1.220 68 L HN 0.265 nan 8.230 nan 0.000 0.423 69 P HA 0.007 nan 4.420 nan 0.000 0.266 69 P C -0.765 176.534 177.300 -0.001 0.000 1.195 69 P CA -0.163 62.941 63.100 0.006 0.000 0.768 69 P CB 0.488 32.195 31.700 0.012 0.000 0.838 70 N N 2.819 121.517 118.700 -0.004 0.000 2.707 70 N HA 0.151 4.891 4.740 -0.000 0.000 0.235 70 N C -0.293 175.210 175.510 -0.011 0.000 1.028 70 N CA -0.236 52.808 53.050 -0.010 0.000 0.906 70 N CB -0.293 38.186 38.487 -0.013 0.000 1.131 70 N HN 0.105 nan 8.380 nan 0.000 0.509 71 L N 2.033 123.248 121.223 -0.013 0.000 2.607 71 L HA 0.268 4.608 4.340 -0.000 0.000 0.228 71 L C 1.995 178.852 176.870 -0.022 0.000 1.123 71 L CA 0.294 55.124 54.840 -0.017 0.000 0.890 71 L CB -0.031 42.017 42.059 -0.018 0.000 1.103 71 L HN 0.516 nan 8.230 nan 0.000 0.468 72 Q N 0.005 119.793 119.800 -0.020 0.000 2.137 72 Q HA -0.015 4.324 4.340 -0.000 0.000 0.198 72 Q C -0.031 175.955 176.000 -0.023 0.000 0.960 72 Q CA 1.022 56.812 55.803 -0.021 0.000 0.847 72 Q CB 0.235 28.961 28.738 -0.019 0.000 0.915 72 Q HN 0.292 nan 8.270 nan 0.000 0.448 73 D N 0.317 120.703 120.400 -0.022 0.000 2.264 73 D HA 0.296 4.936 4.640 -0.000 0.000 0.250 73 D C -1.014 175.270 176.300 -0.027 0.000 1.113 73 D CA -0.178 53.808 54.000 -0.023 0.000 0.871 73 D CB 1.320 42.106 40.800 -0.022 0.000 1.167 73 D HN 0.088 nan 8.370 nan 0.000 0.447 74 L N 2.485 123.691 121.223 -0.028 0.000 2.415 74 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 74 L C 0.537 177.389 176.870 -0.031 0.000 0.984 74 L CA -0.355 54.465 54.840 -0.033 0.000 0.853 74 L CB 1.439 43.476 42.059 -0.037 0.000 1.215 74 L HN 0.416 nan 8.230 nan 0.000 0.419 75 G N 2.750 111.531 108.800 -0.031 0.000 2.479 75 G HA2 0.091 4.050 3.960 -0.000 0.000 0.275 75 G HA3 0.091 4.050 3.960 -0.000 0.000 0.275 75 G C -0.614 174.268 174.900 -0.031 0.000 1.421 75 G CA -0.567 44.517 45.100 -0.028 0.000 1.059 75 G HN 0.661 nan 8.290 nan 0.000 0.535 76 K N -0.415 119.969 120.400 -0.027 0.000 2.285 76 K HA 0.356 4.676 4.320 -0.000 0.000 0.286 76 K C -0.395 176.183 176.600 -0.036 0.000 1.072 76 K CA -0.608 55.663 56.287 -0.026 0.000 0.913 76 K CB 0.407 32.898 32.500 -0.015 0.000 1.067 76 K HN 0.074 nan 8.250 nan 0.000 0.479 77 L N 5.159 126.354 121.223 -0.047 0.000 2.453 77 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 77 L C -0.096 176.749 176.870 -0.042 0.000 1.182 77 L CA 0.540 55.340 54.840 -0.067 0.000 0.858 77 L CB 0.494 42.507 42.059 -0.076 0.000 1.120 77 L HN 0.629 nan 8.230 nan 0.000 0.474 78 L N 5.371 126.569 121.223 -0.042 0.000 2.475 78 L HA 0.300 4.640 4.340 -0.000 0.000 0.253 78 L C -0.487 176.404 176.870 0.036 0.000 1.137 78 L CA -0.600 54.245 54.840 0.009 0.000 1.058 78 L CB 0.036 42.121 42.059 0.042 0.000 1.382 78 L HN 0.358 nan 8.230 nan 0.000 0.416 79 I N 1.571 122.165 120.570 0.039 0.000 2.416 79 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 79 I C 1.127 177.361 176.117 0.194 0.000 1.051 79 I CA -0.043 61.338 61.300 0.135 0.000 1.375 79 I CB 0.832 38.867 38.000 0.059 0.000 1.407 79 I HN 0.321 nan 8.210 nan 0.000 0.516 80 G N 4.751 113.726 108.800 0.291 0.000 2.522 80 G HA2 0.511 4.471 3.960 -0.000 0.000 0.304 80 G HA3 0.511 4.471 3.960 -0.000 0.000 0.304 80 G C 0.430 175.371 174.900 0.068 0.000 1.210 80 G CA -0.351 44.809 45.100 0.100 0.000 0.960 80 G HN 0.750 nan 8.290 nan 0.000 0.497 81 E N -1.715 118.533 120.200 0.079 0.000 2.526 81 E HA 0.130 4.479 4.350 -0.000 0.000 0.208 81 E C 0.127 176.839 176.600 0.186 0.000 0.997 81 E CA -0.265 56.220 56.400 0.142 0.000 0.961 81 E CB 0.137 29.899 29.700 0.105 0.000 1.030 81 E HN 0.510 nan 8.360 nan 0.000 0.483 82 N N -0.925 117.844 118.700 0.114 0.000 2.902 82 N HA 0.196 4.936 4.740 -0.000 0.000 0.268 82 N C 0.223 175.823 175.510 0.151 0.000 1.450 82 N CA -0.606 52.496 53.050 0.087 0.000 0.819 82 N CB 1.001 39.481 38.487 -0.012 0.000 1.540 82 N HN -0.261 nan 8.380 nan 0.000 0.545 83 T N -0.642 114.061 114.554 0.249 0.000 2.746 83 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 83 T C 1.431 176.287 174.700 0.260 0.000 1.039 83 T CA 1.753 64.129 62.100 0.458 0.000 1.142 83 T CB -0.373 68.797 68.868 0.503 0.000 0.866 83 T HN 0.629 nan 8.240 nan 0.000 0.444 84 Q N 0.386 120.256 119.800 0.117 0.000 2.167 84 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 84 Q C 2.162 178.188 176.000 0.043 0.000 0.970 84 Q CA 1.183 57.010 55.803 0.040 0.000 0.855 84 Q CB 0.069 28.802 28.738 -0.009 0.000 0.911 84 Q HN 0.563 nan 8.270 nan 0.000 0.438 85 E N -0.427 119.800 120.200 0.046 0.000 2.112 85 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 85 E C 1.920 178.544 176.600 0.040 0.000 0.979 85 E CA 0.975 57.398 56.400 0.038 0.000 0.814 85 E CB 0.041 29.762 29.700 0.036 0.000 0.762 85 E HN 0.453 nan 8.360 nan 0.000 0.460 86 M N 0.400 119.980 119.600 -0.033 0.000 2.132 86 M HA -0.145 4.334 4.480 -0.000 0.000 0.263 86 M C 2.201 178.548 176.300 0.080 0.000 1.065 86 M CA 1.251 56.407 55.300 -0.241 0.000 1.122 86 M CB -0.125 31.965 32.600 -0.850 0.000 1.365 86 M HN 0.083 nan 8.290 nan 0.000 0.411 87 L N -0.570 120.756 121.223 0.171 0.000 2.005 87 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 87 L C 2.668 179.600 176.870 0.103 0.000 1.072 87 L CA 1.210 56.155 54.840 0.176 0.000 0.744 87 L CB -0.727 41.386 42.059 0.092 0.000 0.895 87 L HN 0.250 nan 8.230 nan 0.000 0.433 88 Q N -0.332 119.507 119.800 0.064 0.000 2.197 88 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 88 Q C 2.240 178.292 176.000 0.087 0.000 0.984 88 Q CA 2.099 57.931 55.803 0.049 0.000 0.869 88 Q CB -0.508 28.248 28.738 0.030 0.000 0.906 88 Q HN 0.527 nan 8.270 nan 0.000 0.426 89 C N 0.236 119.620 119.300 0.139 0.000 2.476 89 C HA -0.080 4.379 4.460 -0.000 0.000 0.278 89 C C 2.063 177.177 174.990 0.206 0.000 1.274 89 C CA 0.707 59.829 59.018 0.173 0.000 1.713 89 C CB -0.895 26.998 27.740 0.254 0.000 2.039 89 C HN 0.572 nan 8.230 nan 0.000 0.484 90 D N 0.763 121.337 120.400 0.290 0.000 2.117 90 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 90 D C 1.898 178.305 176.300 0.179 0.000 0.987 90 D CA 0.810 55.028 54.000 0.364 0.000 0.829 90 D CB -0.594 40.433 40.800 0.378 0.000 0.961 90 D HN 0.274 nan 8.370 nan 0.000 0.460 91 L N 1.438 122.711 121.223 0.083 0.000 1.989 91 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 91 L C 1.557 178.461 176.870 0.057 0.000 1.071 91 L CA 1.742 56.600 54.840 0.029 0.000 0.749 91 L CB -0.950 41.111 42.059 0.004 0.000 0.890 91 L HN -0.089 nan 8.230 nan 0.000 0.431 92 N N -0.244 118.495 118.700 0.066 0.000 2.061 92 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 92 N C 1.839 177.391 175.510 0.070 0.000 1.030 92 N CA 1.846 54.931 53.050 0.059 0.000 0.856 92 N CB -0.786 37.735 38.487 0.056 0.000 1.023 92 N HN 0.341 nan 8.380 nan 0.000 0.424 93 L N 1.788 123.069 121.223 0.096 0.000 2.042 93 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 93 L C 1.976 178.917 176.870 0.117 0.000 1.076 93 L CA 1.748 56.647 54.840 0.098 0.000 0.749 93 L CB -0.385 41.744 42.059 0.117 0.000 0.893 93 L HN 0.123 nan 8.230 nan 0.000 0.432 94 E N -0.580 119.709 120.200 0.149 0.000 2.152 94 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 94 E C 2.336 178.993 176.600 0.096 0.000 0.983 94 E CA 1.047 57.537 56.400 0.150 0.000 0.818 94 E CB -0.218 29.573 29.700 0.152 0.000 0.758 94 E HN 0.528 nan 8.360 nan 0.000 0.467 95 L N 0.884 122.149 121.223 0.071 0.000 2.083 95 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 95 L C 2.519 179.420 176.870 0.051 0.000 1.083 95 L CA 1.073 55.945 54.840 0.053 0.000 0.752 95 L CB -0.265 41.817 42.059 0.039 0.000 0.899 95 L HN 0.034 nan 8.230 nan 0.000 0.433 96 K N 0.608 121.040 120.400 0.053 0.000 2.155 96 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 96 K C 1.905 178.535 176.600 0.051 0.000 1.052 96 K CA 1.484 57.799 56.287 0.046 0.000 0.948 96 K CB -0.186 32.338 32.500 0.041 0.000 0.728 96 K HN 0.189 nan 8.250 nan 0.000 0.448 97 A N -0.263 122.596 122.820 0.065 0.000 1.897 97 A HA -0.076 4.243 4.320 -0.000 0.000 0.215 97 A C 2.320 179.939 177.584 0.059 0.000 1.181 97 A CA 1.967 54.044 52.037 0.068 0.000 0.620 97 A CB -1.183 17.875 19.000 0.096 0.000 0.821 97 A HN 0.405 nan 8.150 nan 0.000 0.443 98 T N -0.279 114.313 114.554 0.063 0.000 2.635 98 T HA -0.217 4.132 4.350 -0.000 0.000 0.267 98 T C 2.034 176.758 174.700 0.041 0.000 1.040 98 T CA 2.134 64.266 62.100 0.052 0.000 1.156 98 T CB -0.226 68.676 68.868 0.056 0.000 0.863 98 T HN 0.617 nan 8.240 nan 0.000 0.430 99 K N 0.576 121.000 120.400 0.040 0.000 2.032 99 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 99 K C 1.906 178.529 176.600 0.038 0.000 1.048 99 K CA 1.948 58.257 56.287 0.035 0.000 0.927 99 K CB -0.126 32.395 32.500 0.034 0.000 0.712 99 K HN 0.241 nan 8.250 nan 0.000 0.441 100 D N 0.390 120.817 120.400 0.045 0.000 2.178 100 D HA -0.131 4.508 4.640 -0.000 0.000 0.202 100 D C 1.856 178.187 176.300 0.051 0.000 0.974 100 D CA 0.570 54.605 54.000 0.059 0.000 0.841 100 D CB -0.036 40.801 40.800 0.062 0.000 0.953 100 D HN 0.133 nan 8.370 nan 0.000 0.478 101 L N 1.164 122.408 121.223 0.035 0.000 2.017 101 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 101 L C 2.390 179.260 176.870 0.001 0.000 1.073 101 L CA 1.490 56.340 54.840 0.018 0.000 0.745 101 L CB -0.821 41.247 42.059 0.015 0.000 0.894 101 L HN -0.048 nan 8.230 nan 0.000 0.432 102 R N -0.567 119.938 120.500 0.008 0.000 2.073 102 R HA -0.181 4.158 4.340 -0.000 0.000 0.234 102 R C 2.129 178.418 176.300 -0.018 0.000 1.134 102 R CA 1.482 57.583 56.100 0.001 0.000 0.952 102 R CB -0.278 30.029 30.300 0.012 0.000 0.850 102 R HN 0.434 nan 8.270 nan 0.000 0.433 103 E N 0.115 120.308 120.200 -0.012 0.000 2.118 103 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 103 E C 1.945 178.429 176.600 -0.194 0.000 0.992 103 E CA 1.221 57.601 56.400 -0.033 0.000 0.804 103 E CB -0.047 29.680 29.700 0.045 0.000 0.741 103 E HN 0.404 nan 8.360 nan 0.000 0.458 104 A N 0.476 123.164 122.820 -0.220 0.000 1.968 104 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 104 A C 2.054 179.505 177.584 -0.222 0.000 1.169 104 A CA 0.743 52.528 52.037 -0.419 0.000 0.638 104 A CB -0.284 18.647 19.000 -0.115 0.000 0.812 104 A HN 0.137 nan 8.150 nan 0.000 0.446 105 I N -0.759 119.748 120.570 -0.106 0.000 2.286 105 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 105 I C 2.337 178.425 176.117 -0.049 0.000 1.104 105 I CA 0.743 62.013 61.300 -0.051 0.000 1.397 105 I CB -0.243 37.747 38.000 -0.016 0.000 1.072 105 I HN 0.130 nan 8.210 nan 0.000 0.417 106 V N 0.645 120.530 119.914 -0.048 0.000 2.252 106 V HA -0.392 3.728 4.120 -0.000 0.000 0.249 106 V C 2.525 178.598 176.094 -0.035 0.000 1.056 106 V CA 2.553 64.839 62.300 -0.023 0.000 1.022 106 V CB -0.902 30.917 31.823 -0.006 0.000 0.641 106 V HN 0.485 nan 8.190 nan 0.000 0.445 107 H N -0.647 118.312 119.070 -0.186 0.000 2.293 107 H HA -0.193 4.362 4.556 -0.000 0.000 0.300 107 H C 2.297 177.545 175.328 -0.132 0.000 1.082 107 H CA 2.334 58.280 56.048 -0.170 0.000 1.308 107 H CB -0.660 28.932 29.762 -0.283 0.000 1.375 107 H HN 0.447 nan 8.280 nan 0.000 0.495 108 C N 0.506 119.707 119.300 -0.166 0.000 2.403 108 C HA -0.136 4.324 4.460 -0.000 0.000 0.279 108 C C 2.667 177.521 174.990 -0.226 0.000 1.269 108 C CA 1.499 60.408 59.018 -0.182 0.000 1.774 108 C CB -0.768 26.925 27.740 -0.078 0.000 1.993 108 C HN 0.706 nan 8.230 nan 0.000 0.496 109 E N 0.803 120.921 120.200 -0.138 0.000 2.072 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 109 E C 2.208 178.743 176.600 -0.110 0.000 0.985 109 E CA 1.403 57.769 56.400 -0.057 0.000 0.801 109 E CB -0.466 29.261 29.700 0.046 0.000 0.750 109 E HN 0.710 nan 8.360 nan 0.000 0.452 110 Q N -0.020 119.659 119.800 -0.202 0.000 2.119 110 Q HA -0.106 4.233 4.340 -0.000 0.000 0.201 110 Q C 1.901 177.602 176.000 -0.498 0.000 0.972 110 Q CA 1.886 57.535 55.803 -0.257 0.000 0.847 110 Q CB 0.081 28.680 28.738 -0.231 0.000 0.903 110 Q HN 0.373 nan 8.270 nan 0.000 0.433 111 V N -3.565 116.019 119.914 -0.551 0.000 3.647 111 V HA 0.133 4.253 4.120 -0.000 0.000 0.279 111 V C -0.229 175.550 176.094 -0.525 0.000 1.314 111 V CA 0.876 62.836 62.300 -0.566 0.000 1.125 111 V CB -0.914 30.651 31.823 -0.429 0.000 0.907 111 V HN 0.603 nan 8.190 nan 0.000 0.434 112 H N -0.901 117.894 119.070 -0.459 0.000 2.969 112 H HA -0.154 4.401 4.556 -0.000 0.000 0.269 112 H C 0.151 175.022 175.328 -0.762 0.000 1.230 112 H CA 0.614 56.169 56.048 -0.823 0.000 1.123 112 H CB -1.527 27.987 29.762 -0.415 0.000 1.289 112 H HN 0.618 nan 8.280 nan 0.000 0.364 113 D N 0.346 120.506 120.400 -0.401 0.000 2.619 113 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 113 D C 0.700 176.912 176.300 -0.147 0.000 1.133 113 D CA -0.133 53.745 54.000 -0.203 0.000 1.017 113 D CB -0.254 40.489 40.800 -0.096 0.000 1.077 113 D HN 0.336 nan 8.370 nan 0.000 0.503 114 Y N 0.608 120.938 120.300 0.050 0.000 2.293 114 Y HA -0.141 4.408 4.550 -0.000 0.000 0.291 114 Y C 2.362 178.279 175.900 0.028 0.000 1.137 114 Y CA 0.397 58.516 58.100 0.032 0.000 1.202 114 Y CB -0.402 38.073 38.460 0.024 0.000 0.990 114 Y HN 0.185 nan 8.280 nan 0.000 0.537 115 V N -1.278 118.740 119.914 0.173 0.000 2.379 115 V HA -0.238 3.881 4.120 -0.000 0.000 0.245 115 V C 2.239 178.383 176.094 0.082 0.000 1.044 115 V CA 2.034 64.400 62.300 0.111 0.000 1.036 115 V CB -0.774 31.108 31.823 0.097 0.000 0.664 115 V HN 0.321 nan 8.190 nan 0.000 0.453 116 S N -0.647 115.099 115.700 0.078 0.000 2.419 116 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 116 S C 2.095 176.722 174.600 0.046 0.000 1.016 116 S CA 1.452 59.689 58.200 0.062 0.000 0.974 116 S CB -0.365 62.870 63.200 0.059 0.000 0.786 116 S HN 0.522 nan 8.310 nan 0.000 0.492 117 R N 0.945 121.477 120.500 0.053 0.000 2.115 117 R HA -0.093 4.247 4.340 -0.000 0.000 0.226 117 R C 1.717 178.046 176.300 0.049 0.000 1.100 117 R CA 1.464 57.594 56.100 0.050 0.000 0.980 117 R CB -0.286 30.065 30.300 0.084 0.000 0.875 117 R HN 0.242 nan 8.270 nan 0.000 0.445 118 D N 0.644 121.081 120.400 0.060 0.000 2.097 118 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 118 D C 2.022 178.337 176.300 0.025 0.000 0.984 118 D CA 0.796 54.822 54.000 0.044 0.000 0.826 118 D CB -0.105 40.723 40.800 0.047 0.000 0.973 118 D HN 0.156 nan 8.370 nan 0.000 0.460 119 L N 0.095 121.333 121.223 0.026 0.000 1.997 119 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 119 L C 2.388 179.253 176.870 -0.008 0.000 1.074 119 L CA 1.256 56.104 54.840 0.013 0.000 0.763 119 L CB -0.287 41.786 42.059 0.023 0.000 0.890 119 L HN 0.196 nan 8.230 nan 0.000 0.434 120 L N -0.070 121.151 121.223 -0.002 0.000 2.027 120 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 120 L C 3.135 179.990 176.870 -0.025 0.000 1.074 120 L CA 1.710 56.538 54.840 -0.019 0.000 0.745 120 L CB -0.962 41.094 42.059 -0.005 0.000 0.898 120 L HN 0.235 nan 8.230 nan 0.000 0.433 121 K N -0.280 120.118 120.400 -0.004 0.000 2.152 121 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 121 K C 1.669 178.265 176.600 -0.007 0.000 1.048 121 K CA 2.027 58.314 56.287 0.000 0.000 0.933 121 K CB -0.886 31.623 32.500 0.014 0.000 0.721 121 K HN 0.347 nan 8.250 nan 0.000 0.447 122 D N 0.321 120.713 120.400 -0.013 0.000 2.097 122 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 122 D C 1.960 178.227 176.300 -0.056 0.000 0.984 122 D CA 1.184 55.177 54.000 -0.012 0.000 0.826 122 D CB -0.139 40.663 40.800 0.003 0.000 0.973 122 D HN 0.484 nan 8.370 nan 0.000 0.460 123 I N 0.713 121.197 120.570 -0.144 0.000 2.163 123 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 123 I C 2.425 178.443 176.117 -0.166 0.000 1.085 123 I CA 0.520 61.613 61.300 -0.344 0.000 1.347 123 I CB -0.229 37.537 38.000 -0.390 0.000 1.044 123 I HN 0.035 nan 8.210 nan 0.000 0.408 124 L N 1.413 122.592 121.223 -0.074 0.000 1.978 124 L HA -0.296 4.043 4.340 -0.000 0.000 0.218 124 L C 2.533 179.414 176.870 0.019 0.000 1.075 124 L CA 2.409 57.242 54.840 -0.012 0.000 0.767 124 L CB -0.944 41.115 42.059 0.001 0.000 0.890 124 L HN 0.362 nan 8.230 nan 0.000 0.434 125 E N -1.383 118.828 120.200 0.018 0.000 2.118 125 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 125 E C 2.216 178.858 176.600 0.070 0.000 0.992 125 E CA 1.421 57.846 56.400 0.042 0.000 0.804 125 E CB -0.298 29.424 29.700 0.036 0.000 0.741 125 E HN 0.606 nan 8.360 nan 0.000 0.458 126 S N -0.179 115.566 115.700 0.075 0.000 2.406 126 S HA -0.107 4.362 4.470 -0.000 0.000 0.228 126 S C 1.714 176.416 174.600 0.171 0.000 1.020 126 S CA 0.948 59.227 58.200 0.132 0.000 0.965 126 S CB -0.201 63.122 63.200 0.205 0.000 0.798 126 S HN 0.304 nan 8.310 nan 0.000 0.488 127 E N 1.158 121.449 120.200 0.151 0.000 2.208 127 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 127 E C 1.921 178.632 176.600 0.185 0.000 0.988 127 E CA 0.774 57.294 56.400 0.201 0.000 0.828 127 E CB -0.291 29.503 29.700 0.156 0.000 0.763 127 E HN 0.730 nan 8.360 nan 0.000 0.478 128 E N 0.841 121.118 120.200 0.129 0.000 2.208 128 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 128 E C 1.804 178.484 176.600 0.134 0.000 0.988 128 E CA 0.486 56.953 56.400 0.111 0.000 0.828 128 E CB 0.058 29.804 29.700 0.077 0.000 0.763 128 E HN 0.327 nan 8.360 nan 0.000 0.478 129 E N -0.189 120.102 120.200 0.151 0.000 2.150 129 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 129 E C 1.926 178.683 176.600 0.262 0.000 0.985 129 E CA 0.582 57.083 56.400 0.168 0.000 0.814 129 E CB -0.060 29.721 29.700 0.135 0.000 0.752 129 E HN 0.385 nan 8.360 nan 0.000 0.466 130 H N 0.415 119.573 119.070 0.146 0.000 2.326 130 H HA -0.091 4.465 4.556 -0.001 0.000 0.301 130 H C 2.234 177.683 175.328 0.201 0.000 1.081 130 H CA 1.067 57.225 56.048 0.185 0.000 1.334 130 H CB 0.140 29.997 29.762 0.159 0.000 1.385 130 H HN 0.088 nan 8.280 nan 0.000 0.504 131 I N 0.800 121.462 120.570 0.153 0.000 2.151 131 I HA -0.325 3.844 4.170 -0.000 0.000 0.243 131 I C 2.487 178.642 176.117 0.064 0.000 1.080 131 I CA 1.624 62.956 61.300 0.055 0.000 1.339 131 I CB -0.321 37.716 38.000 0.062 0.000 1.039 131 I HN 0.376 nan 8.210 nan 0.000 0.409 132 D N 0.154 120.619 120.400 0.108 0.000 2.116 132 D HA -0.293 4.347 4.640 -0.000 0.000 0.193 132 D C 2.082 178.448 176.300 0.111 0.000 0.998 132 D CA 1.657 55.715 54.000 0.096 0.000 0.836 132 D CB -0.276 40.591 40.800 0.113 0.000 0.951 132 D HN 0.430 nan 8.370 nan 0.000 0.449 133 Y N 0.552 120.891 120.300 0.065 0.000 2.097 133 Y HA -0.198 4.352 4.550 -0.001 0.000 0.282 133 Y C 2.105 177.998 175.900 -0.012 0.000 1.152 133 Y CA 1.323 59.450 58.100 0.044 0.000 1.136 133 Y CB -0.644 37.895 38.460 0.131 0.000 0.975 133 Y HN -0.040 nan 8.280 nan 0.000 0.498 134 L N 1.169 122.306 121.223 -0.143 0.000 1.971 134 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 134 L C 2.396 179.120 176.870 -0.243 0.000 1.072 134 L CA 2.174 56.847 54.840 -0.278 0.000 0.758 134 L CB -1.503 40.462 42.059 -0.156 0.000 0.889 134 L HN 0.393 nan 8.230 nan 0.000 0.433 135 E N -1.435 118.683 120.200 -0.137 0.000 2.153 135 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 135 E C 1.907 178.425 176.600 -0.137 0.000 0.988 135 E CA 1.606 57.938 56.400 -0.112 0.000 0.811 135 E CB -0.188 29.478 29.700 -0.057 0.000 0.746 135 E HN 0.532 nan 8.360 nan 0.000 0.466 136 T N 1.264 115.731 114.554 -0.146 0.000 2.777 136 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 136 T C 1.773 176.356 174.700 -0.195 0.000 1.040 136 T CA 0.877 62.902 62.100 -0.126 0.000 1.141 136 T CB -0.075 68.752 68.868 -0.069 0.000 0.868 136 T HN 0.048 nan 8.240 nan 0.000 0.444 137 Q N 0.774 120.373 119.800 -0.336 0.000 2.030 137 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 137 Q C 2.417 178.142 176.000 -0.459 0.000 0.986 137 Q CA 1.019 56.574 55.803 -0.413 0.000 0.843 137 Q CB -0.946 27.463 28.738 -0.547 0.000 0.904 137 Q HN 0.330 nan 8.270 nan 0.000 0.420 138 L N 0.270 121.290 121.223 -0.338 0.000 2.043 138 L HA -0.123 4.216 4.340 -0.000 0.000 0.212 138 L C 2.328 179.061 176.870 -0.227 0.000 1.075 138 L CA 2.200 56.879 54.840 -0.269 0.000 0.752 138 L CB -1.788 40.167 42.059 -0.173 0.000 0.891 138 L HN 0.338 nan 8.230 nan 0.000 0.432 139 G N -1.055 107.639 108.800 -0.177 0.000 2.440 139 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 139 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 139 G C 1.802 176.625 174.900 -0.129 0.000 1.154 139 G CA 0.852 45.878 45.100 -0.124 0.000 0.767 139 G HN 0.349 nan 8.290 nan 0.000 0.552 140 L N -0.013 121.112 121.223 -0.163 0.000 2.027 140 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 140 L C 2.864 179.649 176.870 -0.142 0.000 1.074 140 L CA 0.640 55.421 54.840 -0.098 0.000 0.745 140 L CB -0.350 41.710 42.059 0.003 0.000 0.898 140 L HN 0.185 nan 8.230 nan 0.000 0.433 141 I N -0.490 119.849 120.570 -0.386 0.000 2.143 141 I HA -0.404 3.766 4.170 -0.000 0.000 0.245 141 I C 2.710 178.743 176.117 -0.141 0.000 1.068 141 I CA 1.360 62.464 61.300 -0.327 0.000 1.326 141 I CB -0.369 37.371 38.000 -0.434 0.000 1.028 141 I HN 0.415 nan 8.210 nan 0.000 0.412 142 Q N 0.683 120.407 119.800 -0.127 0.000 2.124 142 Q HA -0.198 4.141 4.340 -0.000 0.000 0.202 142 Q C 2.132 178.104 176.000 -0.046 0.000 0.977 142 Q CA 1.530 57.288 55.803 -0.074 0.000 0.850 142 Q CB -0.282 28.415 28.738 -0.068 0.000 0.901 142 Q HN 0.600 nan 8.270 nan 0.000 0.429 143 K N 0.146 120.521 120.400 -0.042 0.000 2.137 143 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 143 K C 2.052 178.653 176.600 0.002 0.000 1.052 143 K CA 1.298 57.575 56.287 -0.017 0.000 0.961 143 K CB 0.262 32.755 32.500 -0.012 0.000 0.741 143 K HN 0.195 nan 8.250 nan 0.000 0.452 144 V N -2.743 117.181 119.914 0.017 0.000 3.661 144 V HA 0.372 4.492 4.120 -0.000 0.000 0.271 144 V C 0.492 176.607 176.094 0.036 0.000 1.315 144 V CA 0.262 62.585 62.300 0.038 0.000 1.072 144 V CB -0.056 31.813 31.823 0.077 0.000 0.830 144 V HN 0.318 nan 8.190 nan 0.000 0.443 145 G N 0.321 109.134 108.800 0.022 0.000 2.712 145 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 145 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 145 G C -0.348 174.576 174.900 0.041 0.000 1.181 145 G CA -0.130 44.979 45.100 0.016 0.000 0.762 145 G HN 0.703 nan 8.290 nan 0.000 0.641 146 L N 0.628 121.863 121.223 0.019 0.000 2.043 146 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 146 L C 2.616 179.537 176.870 0.085 0.000 1.075 146 L CA 3.189 58.053 54.840 0.041 0.000 0.752 146 L CB -0.484 41.579 42.059 0.007 0.000 0.891 146 L HN 0.799 nan 8.230 nan 0.000 0.432 147 E N -1.196 119.033 120.200 0.048 0.000 2.076 147 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 147 E C 1.889 178.513 176.600 0.039 0.000 0.979 147 E CA 0.869 57.289 56.400 0.033 0.000 0.807 147 E CB -0.282 29.424 29.700 0.009 0.000 0.761 147 E HN 0.506 nan 8.360 nan 0.000 0.454 148 N N 0.929 119.658 118.700 0.048 0.000 2.104 148 N HA -0.189 4.550 4.740 -0.000 0.000 0.190 148 N C 1.646 177.200 175.510 0.072 0.000 1.024 148 N CA 1.022 54.099 53.050 0.044 0.000 0.853 148 N CB -0.461 38.054 38.487 0.048 0.000 1.008 148 N HN 0.261 nan 8.380 nan 0.000 0.424 149 Y N 1.168 121.470 120.300 0.003 0.000 2.242 149 Y HA -0.012 4.538 4.550 -0.001 0.000 0.291 149 Y C 2.037 177.982 175.900 0.075 0.000 1.137 149 Y CA 1.218 59.337 58.100 0.031 0.000 1.181 149 Y CB -0.229 38.215 38.460 -0.027 0.000 0.989 149 Y HN -0.007 nan 8.280 nan 0.000 0.527 150 L N 0.195 121.446 121.223 0.047 0.000 2.109 150 L HA -0.203 4.136 4.340 -0.000 0.000 0.207 150 L C 2.640 179.466 176.870 -0.074 0.000 1.086 150 L CA 1.655 56.474 54.840 -0.034 0.000 0.760 150 L CB -0.714 41.369 42.059 0.040 0.000 0.910 150 L HN 0.303 nan 8.230 nan 0.000 0.437 151 Q N 0.085 119.847 119.800 -0.064 0.000 2.135 151 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 151 Q C 1.975 177.871 176.000 -0.174 0.000 0.981 151 Q CA 1.763 57.502 55.803 -0.107 0.000 0.856 151 Q CB 0.059 28.754 28.738 -0.072 0.000 0.902 151 Q HN 0.357 nan 8.270 nan 0.000 0.425 152 S N -0.569 115.028 115.700 -0.172 0.000 2.607 152 S HA -0.035 4.434 4.470 -0.000 0.000 0.224 152 S C -0.067 174.237 174.600 -0.494 0.000 0.969 152 S CA 0.347 58.384 58.200 -0.272 0.000 0.927 152 S CB -0.034 63.020 63.200 -0.243 0.000 0.772 152 S HN 0.456 nan 8.310 nan 0.000 0.533 153 H N -0.817 118.057 119.070 -0.328 0.000 2.649 153 H HA 0.403 4.959 4.556 -0.000 0.000 0.258 153 H C 1.271 176.466 175.328 -0.222 0.000 1.165 153 H CA -0.119 55.745 56.048 -0.306 0.000 1.006 153 H CB 0.139 29.637 29.762 -0.441 0.000 1.743 153 H HN 0.248 nan 8.280 nan 0.000 0.609 154 M N -0.770 118.704 119.600 -0.210 0.000 2.193 154 M HA 0.046 4.526 4.480 -0.000 0.000 0.265 154 M C 0.156 176.402 176.300 -0.090 0.000 1.071 154 M CA 1.353 56.522 55.300 -0.218 0.000 1.140 154 M CB 0.197 32.506 32.600 -0.485 0.000 1.369 154 M HN 0.347 nan 8.290 nan 0.000 0.423 155 H N -0.544 118.495 119.070 -0.051 0.000 2.595 155 H HA 0.357 4.912 4.556 -0.001 0.000 0.346 155 H C -0.585 174.707 175.328 -0.060 0.000 1.181 155 H CA -1.085 54.936 56.048 -0.045 0.000 1.242 155 H CB 1.377 31.110 29.762 -0.048 0.000 1.652 155 H HN 0.068 nan 8.280 nan 0.000 0.548 156 E N 0.000 120.253 120.200 0.089 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.417 56.400 0.029 0.000 0.976 156 E CB 0.000 29.717 29.700 0.028 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440