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 1btk_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKCLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIXX XXXXXXXMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.055 0.000 1.274 2 A CA 0.000 52.097 52.037 0.101 0.000 0.836 2 A CB 0.000 19.075 19.000 0.125 0.000 0.831 3 A N -0.023 122.813 122.820 0.027 0.000 2.498 3 A HA 0.515 4.865 4.320 0.050 0.000 0.239 3 A C 0.237 177.828 177.584 0.011 0.000 1.068 3 A CA 0.118 52.163 52.037 0.014 0.000 0.766 3 A CB -0.193 18.807 19.000 0.000 0.000 1.003 3 A HN 1.677 nan 8.150 nan 0.000 0.497 4 V N 4.414 124.338 119.914 0.017 0.000 2.455 4 V HA 0.044 4.193 4.120 0.050 0.000 0.273 4 V C 1.232 177.317 176.094 -0.016 0.000 1.045 4 V CA 0.302 62.614 62.300 0.021 0.000 0.976 4 V CB 0.602 32.451 31.823 0.044 0.000 0.993 4 V HN 0.827 nan 8.190 nan 0.000 0.475 5 I N 4.624 125.162 120.570 -0.053 0.000 2.400 5 I HA 0.096 4.296 4.170 0.050 0.000 0.248 5 I C 0.406 176.426 176.117 -0.162 0.000 1.109 5 I CA 1.181 62.416 61.300 -0.108 0.000 1.425 5 I CB 0.151 38.063 38.000 -0.148 0.000 1.094 5 I HN 0.379 nan 8.210 nan 0.000 0.425 6 L N 0.058 121.153 121.223 -0.213 0.000 2.466 6 L HA 0.451 4.821 4.340 0.050 0.000 0.258 6 L C -0.858 176.046 176.870 0.056 0.000 0.973 6 L CA -0.532 54.153 54.840 -0.258 0.000 0.826 6 L CB 2.813 44.307 42.059 -0.942 0.000 1.372 6 L HN -0.017 nan 8.230 nan 0.000 0.409 7 E N 1.648 121.989 120.200 0.235 0.000 2.260 7 E HA 0.702 5.082 4.350 0.050 0.000 0.266 7 E C -1.804 174.996 176.600 0.333 0.000 0.887 7 E CA -0.263 56.340 56.400 0.338 0.000 0.777 7 E CB 2.065 31.877 29.700 0.187 0.000 1.205 7 E HN 0.594 nan 8.360 nan 0.000 0.414 8 S N 3.274 119.136 115.700 0.271 0.000 2.570 8 S HA 0.487 4.987 4.470 0.050 0.000 0.270 8 S C -0.837 173.574 174.600 -0.316 0.000 1.149 8 S CA -0.695 57.425 58.200 -0.133 0.000 0.837 8 S CB 1.028 63.928 63.200 -0.500 0.000 1.124 8 S HN 0.521 nan 8.310 nan 0.000 0.465 9 I N 2.492 122.889 120.570 -0.288 0.000 2.321 9 I HA 0.488 4.688 4.170 0.050 0.000 0.291 9 I C -1.305 174.774 176.117 -0.063 0.000 0.998 9 I CA -0.158 61.081 61.300 -0.102 0.000 1.227 9 I CB 0.575 38.554 38.000 -0.036 0.000 1.368 9 I HN 0.395 nan 8.210 nan 0.000 0.466 10 F N 5.700 125.727 119.950 0.129 0.000 2.611 10 F HA 0.479 5.033 4.527 0.046 0.000 0.324 10 F C -0.383 175.239 175.800 -0.297 0.000 1.061 10 F CA -1.145 56.802 58.000 -0.088 0.000 0.954 10 F CB 1.444 40.193 39.000 -0.419 0.000 1.301 10 F HN 0.115 nan 8.300 nan 0.000 0.482 11 L N 2.686 123.717 121.223 -0.321 0.000 2.265 11 L HA 0.396 4.766 4.340 0.050 0.000 0.288 11 L C -0.254 176.658 176.870 0.071 0.000 1.058 11 L CA -0.225 54.409 54.840 -0.344 0.000 0.809 11 L CB 0.444 42.153 42.059 -0.583 0.000 1.179 11 L HN 0.563 nan 8.230 nan 0.000 0.429 12 K N 5.425 125.895 120.400 0.117 0.000 2.185 12 K HA 0.406 4.756 4.320 0.050 0.000 0.269 12 K C -0.471 176.164 176.600 0.058 0.000 0.987 12 K CA -0.765 55.599 56.287 0.129 0.000 0.865 12 K CB 0.944 33.519 32.500 0.125 0.000 1.090 12 K HN 0.648 nan 8.250 nan 0.000 0.450 13 R N 2.324 122.852 120.500 0.048 0.000 2.357 13 R HA 0.164 4.534 4.340 0.050 0.000 0.296 13 R C -0.603 175.579 176.300 -0.197 0.000 1.052 13 R CA -0.266 55.663 56.100 -0.286 0.000 0.988 13 R CB 0.979 31.160 30.300 -0.198 0.000 1.025 13 R HN 0.674 nan 8.270 nan 0.000 0.469 14 S N 2.529 118.062 115.700 -0.278 0.000 2.593 14 S HA 0.027 4.527 4.470 0.050 0.000 0.269 14 S C -0.375 174.158 174.600 -0.113 0.000 1.334 14 S CA -0.512 57.599 58.200 -0.148 0.000 1.015 14 S CB 1.066 64.182 63.200 -0.139 0.000 0.912 14 S HN 0.513 nan 8.310 nan 0.000 0.541 15 Q N 1.721 121.476 119.800 -0.075 0.000 2.281 15 Q HA 0.117 4.487 4.340 0.050 0.000 0.267 15 Q C -0.082 175.872 176.000 -0.077 0.000 1.053 15 Q CA 0.305 56.057 55.803 -0.084 0.000 0.905 15 Q CB 0.310 28.991 28.738 -0.095 0.000 1.195 15 Q HN 0.465 nan 8.270 nan 0.000 0.398 16 Q N 2.291 122.061 119.800 -0.051 0.000 2.276 16 Q HA 0.009 4.379 4.340 0.050 0.000 0.267 16 Q C 1.037 177.032 176.000 -0.007 0.000 1.135 16 Q CA 0.319 56.129 55.803 0.011 0.000 0.910 16 Q CB 0.430 29.268 28.738 0.167 0.000 1.271 16 Q HN 0.749 nan 8.270 nan 0.000 0.417 17 K N 2.564 122.956 120.400 -0.013 0.000 2.063 17 K HA -0.095 4.255 4.320 0.050 0.000 0.208 17 K C 0.962 177.571 176.600 0.016 0.000 1.048 17 K CA 2.122 58.399 56.287 -0.017 0.000 0.928 17 K CB -0.583 31.908 32.500 -0.015 0.000 0.713 17 K HN 0.633 nan 8.250 nan 0.000 0.442 18 K N 0.659 121.087 120.400 0.047 0.000 2.482 18 K HA 0.482 4.832 4.320 0.050 0.000 0.257 18 K C 0.715 177.376 176.600 0.101 0.000 0.969 18 K CA 0.027 56.356 56.287 0.070 0.000 0.842 18 K CB 1.095 33.615 32.500 0.035 0.000 1.359 18 K HN 0.413 nan 8.250 nan 0.000 0.441 19 K N -0.500 119.958 120.400 0.097 0.000 2.442 19 K HA -0.138 4.212 4.320 0.050 0.000 0.198 19 K C 1.215 177.813 176.600 -0.003 0.000 1.044 19 K CA 2.175 58.487 56.287 0.041 0.000 0.948 19 K CB -0.142 32.356 32.500 -0.003 0.000 0.762 19 K HN 0.617 nan 8.250 nan 0.000 0.472 20 T N -2.661 111.897 114.554 0.007 0.000 3.022 20 T HA 0.123 4.503 4.350 0.050 0.000 0.250 20 T C 0.465 175.163 174.700 -0.003 0.000 1.060 20 T CA -0.535 61.561 62.100 -0.006 0.000 1.013 20 T CB 0.133 68.998 68.868 -0.006 0.000 0.982 20 T HN 0.037 nan 8.240 nan 0.000 0.508 21 S N 4.890 120.594 115.700 0.008 0.000 2.509 21 S HA 0.263 4.763 4.470 0.050 0.000 0.287 21 S C -2.252 172.343 174.600 -0.007 0.000 1.248 21 S CA -0.844 57.357 58.200 0.002 0.000 1.089 21 S CB 0.283 63.487 63.200 0.007 0.000 0.900 21 S HN 0.449 nan 8.310 nan 0.000 0.496 22 P HA 0.109 nan 4.420 nan 0.000 0.271 22 P C -0.375 176.911 177.300 -0.023 0.000 1.216 22 P CA -0.328 62.765 63.100 -0.011 0.000 0.771 22 P CB 0.432 32.128 31.700 -0.005 0.000 0.864 23 L N 3.253 124.460 121.223 -0.026 0.000 2.499 23 L HA 0.078 4.448 4.340 0.050 0.000 0.273 23 L C 1.334 178.144 176.870 -0.100 0.000 1.195 23 L CA 0.477 55.253 54.840 -0.106 0.000 0.882 23 L CB -0.246 41.750 42.059 -0.105 0.000 1.133 23 L HN 0.513 nan 8.230 nan 0.000 0.483 24 N N 2.842 121.383 118.700 -0.265 0.000 2.362 24 N HA 0.470 5.239 4.740 0.050 0.000 0.298 24 N C -1.622 173.639 175.510 -0.414 0.000 1.048 24 N CA -0.488 52.460 53.050 -0.169 0.000 0.858 24 N CB 1.353 39.775 38.487 -0.108 0.000 1.218 24 N HN 0.213 nan 8.380 nan 0.000 0.488 25 F N 1.524 121.412 119.950 -0.104 0.000 2.540 25 F HA 0.458 5.015 4.527 0.051 0.000 0.317 25 F C 0.316 176.052 175.800 -0.106 0.000 1.104 25 F CA -0.740 57.178 58.000 -0.136 0.000 0.913 25 F CB 2.022 40.875 39.000 -0.244 0.000 1.170 25 F HN 0.229 nan 8.300 nan 0.000 0.450 26 K N 2.805 123.240 120.400 0.059 0.000 2.427 26 K HA 0.410 4.760 4.320 0.050 0.000 0.252 26 K C -1.002 175.605 176.600 0.010 0.000 0.931 26 K CA -0.878 55.428 56.287 0.031 0.000 0.793 26 K CB 1.771 34.290 32.500 0.032 0.000 1.211 26 K HN 0.593 nan 8.250 nan 0.000 0.426 27 K N 2.310 122.700 120.400 -0.017 0.000 2.368 27 K HA 0.242 4.592 4.320 0.050 0.000 0.282 27 K C -0.816 175.839 176.600 0.091 0.000 1.035 27 K CA -0.290 55.974 56.287 -0.038 0.000 0.973 27 K CB 0.702 33.182 32.500 -0.034 0.000 0.957 27 K HN 0.509 nan 8.250 nan 0.000 0.474 28 C N 2.832 122.233 119.300 0.169 0.000 2.898 28 C HA 0.355 4.845 4.460 0.050 0.000 0.304 28 C C -0.809 174.329 174.990 0.247 0.000 1.237 28 C CA -1.119 58.011 59.018 0.186 0.000 1.529 28 C CB 1.140 28.915 27.740 0.057 0.000 2.021 28 C HN 0.742 nan 8.230 nan 0.000 0.474 29 L N 2.265 123.626 121.223 0.229 0.000 2.290 29 L HA 0.631 5.001 4.340 0.050 0.000 0.284 29 L C -1.127 175.891 176.870 0.247 0.000 1.078 29 L CA 0.515 55.512 54.840 0.262 0.000 0.815 29 L CB -0.160 42.107 42.059 0.347 0.000 1.162 29 L HN 0.523 nan 8.230 nan 0.000 0.435 30 F N 5.565 125.638 119.950 0.205 0.000 2.443 30 F HA 0.606 5.160 4.527 0.045 0.000 0.335 30 F C -0.302 175.789 175.800 0.486 0.000 1.104 30 F CA -0.395 57.802 58.000 0.328 0.000 1.013 30 F CB 1.510 40.592 39.000 0.137 0.000 1.136 30 F HN 0.262 nan 8.300 nan 0.000 0.470 31 L N 4.629 126.252 121.223 0.667 0.000 2.385 31 L HA 0.568 4.938 4.340 0.050 0.000 0.273 31 L C -1.425 175.739 176.870 0.490 0.000 0.990 31 L CA -0.987 54.167 54.840 0.525 0.000 0.821 31 L CB 2.215 44.499 42.059 0.376 0.000 1.279 31 L HN 0.424 nan 8.230 nan 0.000 0.412 32 L N 3.277 124.688 121.223 0.313 0.000 2.362 32 L HA 0.783 5.153 4.340 0.050 0.000 0.275 32 L C -0.056 176.847 176.870 0.056 0.000 0.998 32 L CA 0.273 55.217 54.840 0.172 0.000 0.820 32 L CB 1.992 44.026 42.059 -0.040 0.000 1.270 32 L HN 0.732 nan 8.230 nan 0.000 0.415 33 T N 0.563 115.154 114.554 0.062 0.000 2.864 33 T HA 0.392 4.772 4.350 0.050 0.000 0.289 33 T C 1.051 175.716 174.700 -0.058 0.000 1.082 33 T CA -0.082 62.021 62.100 0.005 0.000 1.009 33 T CB 1.026 69.925 68.868 0.053 0.000 1.234 33 T HN 0.744 nan 8.240 nan 0.000 0.526 34 V N -0.860 118.947 119.914 -0.180 0.000 3.078 34 V HA -0.000 4.150 4.120 0.050 0.000 0.265 34 V C 1.668 177.557 176.094 -0.341 0.000 1.122 34 V CA 1.260 63.386 62.300 -0.289 0.000 1.141 34 V CB -1.477 30.102 31.823 -0.407 0.000 0.735 34 V HN 0.891 nan 8.190 nan 0.000 0.498 35 H N 0.427 119.516 119.070 0.032 0.000 2.615 35 H HA 0.477 5.047 4.556 0.023 0.000 0.275 35 H C 0.413 175.764 175.328 0.038 0.000 0.981 35 H CA 0.328 56.395 56.048 0.031 0.000 1.252 35 H CB 0.725 30.502 29.762 0.024 0.000 1.447 35 H HN 0.484 nan 8.280 nan 0.000 0.498 36 K N 0.880 121.371 120.400 0.152 0.000 2.508 36 K HA 0.335 4.685 4.320 0.050 0.000 0.260 36 K C -1.446 175.243 176.600 0.148 0.000 0.949 36 K CA -1.075 55.286 56.287 0.123 0.000 0.834 36 K CB 3.158 35.722 32.500 0.107 0.000 1.365 36 K HN -0.120 nan 8.250 nan 0.000 0.437 37 L N 1.736 123.055 121.223 0.159 0.000 2.318 37 L HA 0.359 4.729 4.340 0.050 0.000 0.277 37 L C -0.842 176.169 176.870 0.235 0.000 1.008 37 L CA 0.077 55.086 54.840 0.283 0.000 0.846 37 L CB 1.127 43.377 42.059 0.318 0.000 1.220 37 L HN 0.715 nan 8.230 nan 0.000 0.423 38 S N 3.315 119.149 115.700 0.224 0.000 2.600 38 S HA 0.871 5.370 4.470 0.050 0.000 0.300 38 S C -1.002 173.546 174.600 -0.086 0.000 1.087 38 S CA -0.640 57.523 58.200 -0.061 0.000 0.965 38 S CB 1.605 64.728 63.200 -0.128 0.000 1.089 38 S HN 0.517 nan 8.310 nan 0.000 0.496 39 Y N -1.417 118.547 120.300 -0.559 0.000 2.492 39 Y HA 0.849 5.428 4.550 0.048 0.000 0.346 39 Y C -1.542 173.927 175.900 -0.718 0.000 0.997 39 Y CA -1.630 56.033 58.100 -0.729 0.000 1.025 39 Y CB 0.521 38.235 38.460 -1.242 0.000 1.263 39 Y HN 0.697 nan 8.280 nan 0.000 0.454 40 Y N -0.701 119.553 120.300 -0.077 0.000 2.638 40 Y HA 0.412 4.992 4.550 0.050 0.000 0.339 40 Y C 0.086 176.016 175.900 0.049 0.000 1.084 40 Y CA -1.706 56.384 58.100 -0.016 0.000 1.068 40 Y CB 1.418 39.885 38.460 0.012 0.000 1.294 40 Y HN 0.552 nan 8.280 nan 0.000 0.480 41 E N 0.511 120.847 120.200 0.227 0.000 2.392 41 E HA -0.002 4.377 4.350 0.050 0.000 0.259 41 E C -1.553 175.198 176.600 0.252 0.000 1.108 41 E CA -0.115 56.399 56.400 0.191 0.000 0.916 41 E CB 0.940 30.717 29.700 0.127 0.000 0.989 41 E HN 0.594 nan 8.360 nan 0.000 0.432 42 Y N 1.909 122.286 120.300 0.128 0.000 2.334 42 Y HA 0.131 4.710 4.550 0.048 0.000 0.336 42 Y C -0.784 175.199 175.900 0.138 0.000 0.960 42 Y CA -0.907 57.272 58.100 0.132 0.000 1.164 42 Y CB 0.862 39.417 38.460 0.158 0.000 1.155 42 Y HN 0.240 nan 8.280 nan 0.000 0.478 43 D N 7.022 127.204 120.400 -0.363 0.000 2.422 43 D HA 0.015 4.685 4.640 0.050 0.000 0.227 43 D C 0.757 176.837 176.300 -0.366 0.000 1.190 43 D CA 0.218 54.081 54.000 -0.230 0.000 0.905 43 D CB 0.087 40.781 40.800 -0.176 0.000 1.034 43 D HN 0.666 nan 8.370 nan 0.000 0.507 44 F N 2.764 122.597 119.950 -0.194 0.000 2.069 44 F HA -0.229 4.327 4.527 0.049 0.000 0.298 44 F C 1.966 177.741 175.800 -0.040 0.000 1.113 44 F CA 1.559 59.547 58.000 -0.020 0.000 1.214 44 F CB 0.375 39.467 39.000 0.153 0.000 0.978 44 F HN 0.208 nan 8.300 nan 0.000 0.474 45 E N 0.364 120.561 120.200 -0.005 0.000 2.085 45 E HA -0.209 4.171 4.350 0.050 0.000 0.194 45 E C 2.321 178.821 176.600 -0.167 0.000 0.994 45 E CA 1.395 57.739 56.400 -0.093 0.000 0.801 45 E CB -0.513 29.197 29.700 0.017 0.000 0.743 45 E HN 0.485 nan 8.360 nan 0.000 0.453 46 R N -0.408 119.997 120.500 -0.159 0.000 2.280 46 R HA 0.032 4.402 4.340 0.050 0.000 0.207 46 R C 1.158 177.330 176.300 -0.212 0.000 1.043 46 R CA 0.583 56.587 56.100 -0.161 0.000 1.006 46 R CB -0.039 30.177 30.300 -0.140 0.000 0.885 46 R HN 0.240 nan 8.270 nan 0.000 0.467 47 G N 2.176 110.789 108.800 -0.311 0.000 2.273 47 G HA2 -0.344 3.646 3.960 0.050 0.000 0.280 47 G HA3 -0.344 3.646 3.960 0.050 0.000 0.280 47 G C -0.194 174.564 174.900 -0.237 0.000 1.047 47 G CA 0.897 45.835 45.100 -0.270 0.000 0.869 47 G HN 0.514 nan 8.290 nan 0.000 0.502 48 R N -2.142 118.086 120.500 -0.452 0.000 2.741 48 R HA 0.616 4.986 4.340 0.050 0.000 0.274 48 R C 0.232 176.316 176.300 -0.360 0.000 1.029 48 R CA -0.830 55.108 56.100 -0.270 0.000 0.880 48 R CB 0.666 30.877 30.300 -0.149 0.000 1.264 48 R HN 0.428 nan 8.270 nan 0.000 0.465 49 R N 0.652 121.062 120.500 -0.150 0.000 2.679 49 R HA 0.409 4.779 4.340 0.050 0.000 0.268 49 R C -0.227 176.007 176.300 -0.110 0.000 1.044 49 R CA 0.344 56.380 56.100 -0.107 0.000 1.105 49 R CB 0.649 30.771 30.300 -0.297 0.000 0.989 49 R HN 0.729 nan 8.270 nan 0.000 0.447 50 G N 1.201 110.000 108.800 -0.001 0.000 3.134 50 G HA2 0.190 4.180 3.960 0.050 0.000 0.158 50 G HA3 0.190 4.180 3.960 0.050 0.000 0.158 50 G C -0.897 174.071 174.900 0.114 0.000 1.334 50 G CA -0.993 44.121 45.100 0.023 0.000 1.001 50 G HN 0.605 nan 8.290 nan 0.000 0.600 51 S N 0.568 116.331 115.700 0.106 0.000 2.546 51 S HA 0.152 4.652 4.470 0.050 0.000 0.290 51 S C 0.414 175.107 174.600 0.154 0.000 1.290 51 S CA -0.062 58.205 58.200 0.111 0.000 1.069 51 S CB 0.771 64.003 63.200 0.054 0.000 0.846 51 S HN 0.467 nan 8.310 nan 0.000 0.495 52 K N 1.897 122.371 120.400 0.123 0.000 2.382 52 K HA 0.078 4.428 4.320 0.050 0.000 0.275 52 K C 0.430 176.894 176.600 -0.227 0.000 1.009 52 K CA -0.188 55.983 56.287 -0.192 0.000 0.970 52 K CB 0.333 32.677 32.500 -0.260 0.000 0.934 52 K HN 0.375 nan 8.250 nan 0.000 0.479 53 K N 1.429 121.611 120.400 -0.364 0.000 2.399 53 K HA 0.219 4.569 4.320 0.050 0.000 0.196 53 K C 0.454 176.817 176.600 -0.396 0.000 1.117 53 K CA 0.309 56.464 56.287 -0.220 0.000 0.965 53 K CB 1.360 33.854 32.500 -0.010 0.000 0.983 53 K HN 0.815 nan 8.250 nan 0.000 0.531 54 G N -0.249 107.980 108.800 -0.952 0.000 2.523 54 G HA2 0.408 4.398 3.960 0.050 0.000 0.291 54 G HA3 0.408 4.398 3.960 0.050 0.000 0.291 54 G C -1.570 172.584 174.900 -1.244 0.000 1.450 54 G CA -0.271 44.145 45.100 -1.140 0.000 0.790 54 G HN -0.081 nan 8.290 nan 0.000 0.496 55 S N -1.149 114.164 115.700 -0.646 0.000 2.537 55 S HA 0.747 5.247 4.470 0.050 0.000 0.271 55 S C -1.585 172.937 174.600 -0.131 0.000 1.148 55 S CA -0.634 57.359 58.200 -0.344 0.000 0.868 55 S CB 1.239 64.293 63.200 -0.243 0.000 1.115 55 S HN 0.709 nan 8.310 nan 0.000 0.461 56 I N 3.068 123.603 120.570 -0.058 0.000 2.478 56 I HA 0.312 4.512 4.170 0.050 0.000 0.287 56 I C -1.101 174.990 176.117 -0.044 0.000 1.042 56 I CA -0.800 60.439 61.300 -0.102 0.000 1.067 56 I CB 2.042 39.882 38.000 -0.267 0.000 1.233 56 I HN 0.532 nan 8.210 nan 0.000 0.431 57 D N 5.175 125.563 120.400 -0.020 0.000 2.450 57 D HA 0.026 4.696 4.640 0.050 0.000 0.247 57 D C 1.249 177.565 176.300 0.027 0.000 1.162 57 D CA 0.048 54.063 54.000 0.024 0.000 0.879 57 D CB 1.949 42.770 40.800 0.036 0.000 1.163 57 D HN 0.178 nan 8.370 nan 0.000 0.472 58 V N 3.195 123.143 119.914 0.058 0.000 2.392 58 V HA -0.286 3.864 4.120 0.050 0.000 0.249 58 V C 2.299 178.428 176.094 0.058 0.000 1.059 58 V CA 2.235 64.568 62.300 0.056 0.000 1.051 58 V CB -0.598 31.261 31.823 0.061 0.000 0.658 58 V HN 0.694 nan 8.190 nan 0.000 0.455 59 E N 0.198 120.440 120.200 0.071 0.000 2.267 59 E HA -0.260 4.120 4.350 0.050 0.000 0.197 59 E C 1.877 178.519 176.600 0.070 0.000 0.998 59 E CA 1.269 57.713 56.400 0.072 0.000 0.830 59 E CB -0.276 29.468 29.700 0.074 0.000 0.751 59 E HN 0.549 nan 8.360 nan 0.000 0.491 60 K N 0.476 120.917 120.400 0.068 0.000 2.400 60 K HA 0.181 4.531 4.320 0.050 0.000 0.194 60 K C 0.501 177.175 176.600 0.124 0.000 1.033 60 K CA 0.011 56.356 56.287 0.096 0.000 1.021 60 K CB 0.250 32.817 32.500 0.112 0.000 0.808 60 K HN 0.195 nan 8.250 nan 0.000 0.505 61 I N 1.950 122.570 120.570 0.083 0.000 2.496 61 I HA -0.065 4.135 4.170 0.050 0.000 0.285 61 I C 1.585 177.764 176.117 0.102 0.000 1.080 61 I CA 0.124 61.485 61.300 0.102 0.000 1.404 61 I CB 1.343 39.379 38.000 0.060 0.000 1.403 61 I HN 0.123 nan 8.210 nan 0.000 0.539 62 T N 1.118 115.748 114.554 0.126 0.000 2.990 62 T HA 0.150 4.530 4.350 0.050 0.000 0.250 62 T C 0.245 174.984 174.700 0.064 0.000 1.041 62 T CA -0.241 61.912 62.100 0.087 0.000 1.010 62 T CB 0.220 69.144 68.868 0.092 0.000 1.003 62 T HN 0.652 nan 8.240 nan 0.000 0.499 63 C N 0.502 119.850 119.300 0.082 0.000 3.283 63 C HA 0.685 5.175 4.460 0.050 0.000 0.359 63 C C -2.113 172.922 174.990 0.076 0.000 1.160 63 C CA -0.502 58.545 59.018 0.048 0.000 1.232 63 C CB 1.115 28.882 27.740 0.046 0.000 1.571 63 C HN 0.326 nan 8.230 nan 0.000 0.522 64 V N 5.484 125.420 119.914 0.038 0.000 2.612 64 V HA 0.745 4.895 4.120 0.050 0.000 0.301 64 V C -0.733 175.371 176.094 0.016 0.000 1.059 64 V CA -0.215 62.135 62.300 0.083 0.000 0.886 64 V CB 1.702 33.581 31.823 0.093 0.000 1.007 64 V HN 0.910 nan 8.190 nan 0.000 0.426 65 E N 1.152 121.392 120.200 0.067 0.000 2.456 65 E HA 0.491 4.871 4.350 0.050 0.000 0.278 65 E C -0.450 176.230 176.600 0.134 0.000 1.034 65 E CA -0.632 55.770 56.400 0.004 0.000 0.846 65 E CB 2.083 31.668 29.700 -0.191 0.000 1.460 65 E HN 0.754 nan 8.360 nan 0.000 0.463 66 T N -1.968 112.650 114.554 0.107 0.000 2.788 66 T HA 0.576 4.956 4.350 0.050 0.000 0.287 66 T C 0.389 175.160 174.700 0.119 0.000 1.007 66 T CA -0.583 61.591 62.100 0.124 0.000 1.005 66 T CB 0.570 69.488 68.868 0.082 0.000 1.012 66 T HN 0.157 nan 8.240 nan 0.000 0.530 67 V N 0.724 120.627 119.914 -0.019 0.000 2.735 67 V HA 0.397 4.547 4.120 0.050 0.000 0.310 67 V C 0.188 176.144 176.094 -0.229 0.000 1.061 67 V CA -1.203 60.966 62.300 -0.219 0.000 0.913 67 V CB 2.001 33.427 31.823 -0.661 0.000 1.005 67 V HN 0.907 nan 8.190 nan 0.000 0.428 68 V N 6.555 126.339 119.914 -0.217 0.000 2.540 68 V HA 0.119 4.269 4.120 0.050 0.000 0.297 68 V C -1.527 174.516 176.094 -0.086 0.000 1.024 68 V CA -0.647 61.593 62.300 -0.099 0.000 1.105 68 V CB 0.755 32.541 31.823 -0.063 0.000 0.938 68 V HN 0.801 nan 8.190 nan 0.000 0.482 69 P HA 0.115 nan 4.420 nan 0.000 0.271 69 P C -0.204 177.254 177.300 0.263 0.000 1.233 69 P CA -0.412 62.806 63.100 0.198 0.000 0.789 69 P CB 0.657 32.440 31.700 0.139 0.000 0.951 70 E N 0.531 120.938 120.200 0.345 0.000 2.415 70 E HA -0.030 4.350 4.350 0.050 0.000 0.262 70 E C 1.392 178.055 176.600 0.104 0.000 1.038 70 E CA -0.079 56.443 56.400 0.203 0.000 0.921 70 E CB 0.405 30.161 29.700 0.092 0.000 0.950 70 E HN 0.321 nan 8.360 nan 0.000 0.438 71 K N 1.764 122.205 120.400 0.068 0.000 2.025 71 K HA -0.103 4.247 4.320 0.050 0.000 0.207 71 K C 0.112 176.722 176.600 0.016 0.000 1.049 71 K CA 1.144 57.454 56.287 0.039 0.000 0.933 71 K CB -0.105 32.412 32.500 0.028 0.000 0.714 71 K HN 0.411 nan 8.250 nan 0.000 0.438 72 N N 1.533 120.233 118.700 0.001 0.000 2.791 72 N HA 0.159 4.929 4.740 0.050 0.000 0.265 72 N C -2.680 172.806 175.510 -0.040 0.000 1.580 72 N CA -0.874 52.166 53.050 -0.018 0.000 0.809 72 N CB 1.284 39.760 38.487 -0.019 0.000 1.178 72 N HN 0.099 nan 8.380 nan 0.000 0.499 73 P HA 0.253 nan 4.420 nan 0.000 0.274 73 P C -2.657 174.574 177.300 -0.116 0.000 1.237 73 P CA -0.923 62.115 63.100 -0.103 0.000 0.793 73 P CB 0.512 32.148 31.700 -0.107 0.000 0.977 74 P HA 0.182 nan 4.420 nan 0.000 0.274 74 P C -2.056 175.165 177.300 -0.132 0.000 1.256 74 P CA -1.595 61.424 63.100 -0.135 0.000 0.795 74 P CB -0.553 31.052 31.700 -0.159 0.000 1.038 75 P HA -0.224 nan 4.420 nan 0.000 0.218 75 P C 1.552 178.793 177.300 -0.097 0.000 1.154 75 P CA 1.775 64.824 63.100 -0.085 0.000 0.872 75 P CB -0.162 31.500 31.700 -0.065 0.000 0.790 76 E N -0.350 119.780 120.200 -0.116 0.000 2.209 76 E HA -0.197 4.183 4.350 0.050 0.000 0.196 76 E C 1.056 177.586 176.600 -0.117 0.000 0.993 76 E CA 0.899 57.238 56.400 -0.102 0.000 0.819 76 E CB -0.004 29.621 29.700 -0.125 0.000 0.745 76 E HN 0.231 nan 8.360 nan 0.000 0.477 77 R N 0.086 120.474 120.500 -0.186 0.000 2.629 77 R HA 0.206 4.576 4.340 0.050 0.000 0.386 77 R C -0.216 176.004 176.300 -0.134 0.000 1.071 77 R CA -0.186 55.808 56.100 -0.177 0.000 1.104 77 R CB 0.726 30.822 30.300 -0.340 0.000 1.370 77 R HN 0.106 nan 8.270 nan 0.000 0.574 78 Q N 1.031 120.759 119.800 -0.121 0.000 2.261 78 Q HA 0.319 4.689 4.340 0.050 0.000 0.252 78 Q C 0.117 176.049 176.000 -0.114 0.000 0.915 78 Q CA -0.239 55.504 55.803 -0.100 0.000 0.915 78 Q CB 1.726 30.419 28.738 -0.074 0.000 1.204 78 Q HN 0.113 nan 8.270 nan 0.000 0.421 90 E N 0.713 120.918 120.200 0.008 0.000 6.456 90 E HA -0.243 4.136 4.350 0.050 0.000 0.224 90 E C 0.612 177.213 176.600 0.002 0.000 1.370 90 E CA 0.958 57.361 56.400 0.005 0.000 1.397 90 E CB -0.763 28.936 29.700 -0.001 0.000 0.962 90 E HN 0.880 nan 8.360 nan 0.000 0.301 91 Q N 4.074 123.881 119.800 0.012 0.000 2.173 91 Q HA -0.249 4.121 4.340 0.050 0.000 0.208 91 Q C 1.466 177.473 176.000 0.012 0.000 0.989 91 Q CA 1.993 57.808 55.803 0.021 0.000 0.872 91 Q CB 0.059 28.818 28.738 0.036 0.000 0.909 91 Q HN 0.777 nan 8.270 nan 0.000 0.420 92 I N 0.601 121.172 120.570 0.001 0.000 2.277 92 I HA -0.183 4.017 4.170 0.050 0.000 0.243 92 I C 2.624 178.712 176.117 -0.048 0.000 1.094 92 I CA 1.469 62.761 61.300 -0.013 0.000 1.393 92 I CB -1.554 36.440 38.000 -0.010 0.000 1.078 92 I HN 0.287 nan 8.210 nan 0.000 0.417 93 S N 1.116 116.782 115.700 -0.057 0.000 2.399 93 S HA -0.138 4.362 4.470 0.050 0.000 0.231 93 S C 2.068 176.564 174.600 -0.173 0.000 1.022 93 S CA 0.775 58.914 58.200 -0.101 0.000 0.983 93 S CB -1.035 62.124 63.200 -0.068 0.000 0.803 93 S HN 0.458 nan 8.310 nan 0.000 0.480 94 I N 1.548 122.048 120.570 -0.116 0.000 3.083 94 I HA 0.037 4.237 4.170 0.050 0.000 0.273 94 I C 1.538 177.542 176.117 -0.189 0.000 1.297 94 I CA 0.979 62.200 61.300 -0.131 0.000 1.452 94 I CB -0.037 37.943 38.000 -0.032 0.000 1.078 94 I HN 0.547 nan 8.210 nan 0.000 0.484 95 I N -4.460 116.013 120.570 -0.161 0.000 4.338 95 I HA 0.265 4.465 4.170 0.050 0.000 0.329 95 I C 1.137 177.256 176.117 0.004 0.000 1.378 95 I CA -0.016 61.268 61.300 -0.027 0.000 1.170 95 I CB 0.163 38.200 38.000 0.063 0.000 1.206 95 I HN -0.055 nan 8.210 nan 0.000 0.432 96 E N 1.239 121.318 120.200 -0.200 0.000 2.441 96 E HA 0.285 4.665 4.350 0.050 0.000 0.212 96 E C 0.433 176.940 176.600 -0.155 0.000 0.840 96 E CA -0.218 56.155 56.400 -0.046 0.000 1.143 96 E CB 1.086 30.762 29.700 -0.039 0.000 1.153 96 E HN 0.247 nan 8.360 nan 0.000 0.539 97 R N 0.608 120.823 120.500 -0.474 0.000 2.343 97 R HA 0.337 4.706 4.340 0.050 0.000 0.320 97 R C -1.442 174.486 176.300 -0.620 0.000 0.956 97 R CA -0.309 55.583 56.100 -0.346 0.000 0.836 97 R CB 0.561 30.741 30.300 -0.200 0.000 1.151 97 R HN -0.128 nan 8.270 nan 0.000 0.450 98 F N 6.541 126.482 119.950 -0.015 0.000 2.550 98 F HA 0.362 4.919 4.527 0.051 0.000 0.348 98 F C -1.786 174.031 175.800 0.028 0.000 1.219 98 F CA -1.936 56.103 58.000 0.065 0.000 1.203 98 F CB 1.903 40.958 39.000 0.092 0.000 1.436 98 F HN 0.479 nan 8.300 nan 0.000 0.541 99 P HA -0.008 nan 4.420 nan 0.000 0.240 99 P C -0.677 176.373 177.300 -0.416 0.000 1.190 99 P CA 0.760 63.660 63.100 -0.334 0.000 0.781 99 P CB 0.124 31.387 31.700 -0.729 0.000 0.931 100 Y N 1.703 122.149 120.300 0.244 0.000 2.587 100 Y HA 0.367 4.946 4.550 0.049 0.000 0.328 100 Y C -2.230 173.697 175.900 0.044 0.000 0.980 100 Y CA -3.502 54.684 58.100 0.143 0.000 1.272 100 Y CB 0.583 39.113 38.460 0.115 0.000 1.094 100 Y HN -0.037 nan 8.280 nan 0.000 0.503 101 P HA 0.344 nan 4.420 nan 0.000 0.282 101 P C -0.949 176.304 177.300 -0.080 0.000 1.249 101 P CA -0.273 62.582 63.100 -0.409 0.000 0.806 101 P CB 1.466 32.734 31.700 -0.720 0.000 0.984 102 F N -0.634 119.152 119.950 -0.273 0.000 2.643 102 F HA 0.661 5.215 4.527 0.044 0.000 0.314 102 F C -1.091 174.677 175.800 -0.053 0.000 1.096 102 F CA -1.264 56.652 58.000 -0.140 0.000 0.953 102 F CB 1.646 40.564 39.000 -0.137 0.000 1.345 102 F HN 0.362 nan 8.300 nan 0.000 0.468 103 Q N 1.225 121.145 119.800 0.200 0.000 2.375 103 Q HA 0.782 5.152 4.340 0.050 0.000 0.271 103 Q C -2.081 174.015 176.000 0.160 0.000 1.074 103 Q CA -1.232 54.635 55.803 0.106 0.000 0.808 103 Q CB 2.770 31.632 28.738 0.208 0.000 1.327 103 Q HN 0.654 nan 8.270 nan 0.000 0.441 104 V N 2.587 122.549 119.914 0.080 0.000 2.350 104 V HA 0.316 4.466 4.120 0.050 0.000 0.285 104 V C -0.390 175.846 176.094 0.236 0.000 1.014 104 V CA -0.704 61.695 62.300 0.166 0.000 0.831 104 V CB 1.550 33.455 31.823 0.137 0.000 1.000 104 V HN 0.681 nan 8.190 nan 0.000 0.433 105 V N 7.052 127.110 119.914 0.240 0.000 2.439 105 V HA 0.654 4.804 4.120 0.050 0.000 0.282 105 V C -0.440 175.877 176.094 0.371 0.000 1.039 105 V CA -0.352 62.097 62.300 0.247 0.000 0.913 105 V CB 0.941 32.868 31.823 0.174 0.000 0.983 105 V HN 0.905 nan 8.190 nan 0.000 0.460 106 Y N 0.780 121.099 120.300 0.031 0.000 2.750 106 Y HA 0.526 5.108 4.550 0.053 0.000 0.335 106 Y C 0.331 176.245 175.900 0.022 0.000 1.252 106 Y CA -1.780 56.340 58.100 0.033 0.000 1.064 106 Y CB 0.322 38.806 38.460 0.040 0.000 1.321 106 Y HN 0.343 nan 8.280 nan 0.000 0.451 107 D N 0.460 120.856 120.400 -0.007 0.000 2.182 107 D HA -0.088 4.582 4.640 0.050 0.000 0.201 107 D C 0.548 176.697 176.300 -0.251 0.000 0.986 107 D CA 2.091 56.034 54.000 -0.094 0.000 0.847 107 D CB 0.049 40.847 40.800 -0.002 0.000 0.942 107 D HN 0.691 nan 8.370 nan 0.000 0.467 108 E N -0.537 119.390 120.200 -0.456 0.000 2.451 108 E HA 0.317 4.697 4.350 0.050 0.000 0.194 108 E C 0.857 176.934 176.600 -0.871 0.000 1.027 108 E CA -0.214 55.902 56.400 -0.473 0.000 0.914 108 E CB 0.650 30.263 29.700 -0.145 0.000 1.054 108 E HN 0.144 nan 8.360 nan 0.000 0.461 109 G N 1.282 109.358 108.800 -1.207 0.000 2.736 109 G HA2 0.426 4.416 3.960 0.050 0.000 0.229 109 G HA3 0.426 4.416 3.960 0.050 0.000 0.229 109 G C -2.256 172.366 174.900 -0.464 0.000 1.380 109 G CA -1.151 43.379 45.100 -0.950 0.000 1.040 109 G HN -0.016 nan 8.290 nan 0.000 0.568 110 P HA 0.352 nan 4.420 nan 0.000 0.276 110 P C -1.215 175.849 177.300 -0.393 0.000 1.252 110 P CA -0.392 62.504 63.100 -0.341 0.000 0.802 110 P CB 1.775 33.225 31.700 -0.416 0.000 1.035 111 L N 2.473 123.562 121.223 -0.224 0.000 2.313 111 L HA 0.441 4.811 4.340 0.050 0.000 0.283 111 L C -1.346 175.312 176.870 -0.352 0.000 1.013 111 L CA -0.742 53.995 54.840 -0.172 0.000 0.816 111 L CB 0.508 42.595 42.059 0.047 0.000 1.236 111 L HN 0.160 nan 8.230 nan 0.000 0.419 112 Y N 4.516 124.793 120.300 -0.038 0.000 2.331 112 Y HA 0.643 5.227 4.550 0.056 0.000 0.338 112 Y C -0.222 175.543 175.900 -0.226 0.000 0.976 112 Y CA -0.846 57.204 58.100 -0.083 0.000 1.137 112 Y CB 1.793 40.368 38.460 0.191 0.000 1.172 112 Y HN 0.309 nan 8.280 nan 0.000 0.478 113 V N 4.855 124.476 119.914 -0.489 0.000 2.540 113 V HA 0.433 4.583 4.120 0.050 0.000 0.302 113 V C -0.919 174.713 176.094 -0.769 0.000 1.035 113 V CA -1.151 60.683 62.300 -0.776 0.000 0.873 113 V CB 1.532 32.365 31.823 -1.651 0.000 0.992 113 V HN 0.421 nan 8.190 nan 0.000 0.428 114 F N 2.337 122.072 119.950 -0.359 0.000 2.426 114 F HA 0.572 5.129 4.527 0.050 0.000 0.348 114 F C 0.660 176.498 175.800 0.065 0.000 1.124 114 F CA -0.185 57.768 58.000 -0.079 0.000 1.008 114 F CB 1.995 41.037 39.000 0.071 0.000 1.139 114 F HN 0.463 nan 8.300 nan 0.000 0.452 115 S N 4.902 120.763 115.700 0.268 0.000 2.585 115 S HA 0.403 4.903 4.470 0.050 0.000 0.277 115 S C -1.471 173.468 174.600 0.565 0.000 1.241 115 S CA -1.759 56.722 58.200 0.470 0.000 1.041 115 S CB 1.270 64.657 63.200 0.311 0.000 0.987 115 S HN 0.418 nan 8.310 nan 0.000 0.512 116 P HA 0.058 nan 4.420 nan 0.000 0.222 116 P C 0.442 177.930 177.300 0.314 0.000 1.153 116 P CA 0.792 63.973 63.100 0.136 0.000 0.798 116 P CB -0.167 31.469 31.700 -0.107 0.000 0.796 117 T N -4.520 110.226 114.554 0.319 0.000 2.906 117 T HA 0.353 4.733 4.350 0.050 0.000 0.295 117 T C 0.836 175.434 174.700 -0.170 0.000 1.075 117 T CA -0.708 61.461 62.100 0.115 0.000 1.005 117 T CB 2.308 71.207 68.868 0.053 0.000 1.136 117 T HN -0.185 nan 8.240 nan 0.000 0.498 118 E N 0.076 119.903 120.200 -0.622 0.000 2.106 118 E HA -0.131 4.249 4.350 0.050 0.000 0.192 118 E C 1.856 178.335 176.600 -0.200 0.000 0.984 118 E CA 0.680 56.744 56.400 -0.561 0.000 0.806 118 E CB 0.083 29.436 29.700 -0.578 0.000 0.750 118 E HN 0.742 nan 8.360 nan 0.000 0.458 119 E N 0.959 121.084 120.200 -0.125 0.000 2.077 119 E HA -0.197 4.183 4.350 0.050 0.000 0.193 119 E C 2.107 178.727 176.600 0.034 0.000 0.989 119 E CA 0.703 57.077 56.400 -0.043 0.000 0.800 119 E CB 0.018 29.702 29.700 -0.026 0.000 0.746 119 E HN 0.151 nan 8.360 nan 0.000 0.452 120 L N 1.461 122.743 121.223 0.099 0.000 2.093 120 L HA -0.097 4.273 4.340 0.050 0.000 0.208 120 L C 2.687 179.730 176.870 0.289 0.000 1.085 120 L CA 1.700 56.692 54.840 0.254 0.000 0.755 120 L CB -0.551 41.708 42.059 0.333 0.000 0.904 120 L HN 0.021 nan 8.230 nan 0.000 0.435 121 R N -0.374 120.204 120.500 0.130 0.000 2.081 121 R HA -0.216 4.154 4.340 0.050 0.000 0.235 121 R C 2.427 178.673 176.300 -0.090 0.000 1.131 121 R CA 1.784 57.859 56.100 -0.043 0.000 0.960 121 R CB -0.252 30.042 30.300 -0.011 0.000 0.856 121 R HN 0.343 nan 8.270 nan 0.000 0.436 122 K N 0.354 120.732 120.400 -0.037 0.000 2.057 122 K HA -0.177 4.173 4.320 0.050 0.000 0.207 122 K C 2.138 178.740 176.600 0.003 0.000 1.049 122 K CA 1.592 57.855 56.287 -0.040 0.000 0.931 122 K CB 0.006 32.477 32.500 -0.049 0.000 0.714 122 K HN 0.202 nan 8.250 nan 0.000 0.440 123 R N -0.729 119.800 120.500 0.049 0.000 2.081 123 R HA -0.155 4.215 4.340 0.050 0.000 0.235 123 R C 2.154 178.481 176.300 0.046 0.000 1.131 123 R CA 1.952 58.082 56.100 0.050 0.000 0.960 123 R CB -0.397 29.940 30.300 0.061 0.000 0.856 123 R HN 0.320 nan 8.270 nan 0.000 0.436 124 W N 0.992 122.248 121.300 -0.075 0.000 2.358 124 W HA -0.040 4.645 4.660 0.043 0.000 0.303 124 W C 2.013 178.393 176.519 -0.232 0.000 1.208 124 W CA 0.894 58.159 57.345 -0.133 0.000 1.274 124 W CB -0.265 29.059 29.460 -0.227 0.000 1.138 124 W HN -0.009 nan 8.180 nan 0.000 0.515 125 I N -0.945 119.550 120.570 -0.125 0.000 2.226 125 I HA -0.340 3.860 4.170 0.050 0.000 0.245 125 I C 2.379 178.475 176.117 -0.035 0.000 1.100 125 I CA 1.877 63.097 61.300 -0.133 0.000 1.374 125 I CB -0.767 37.136 38.000 -0.163 0.000 1.057 125 I HN 0.052 nan 8.210 nan 0.000 0.413 126 H N 0.981 119.997 119.070 -0.090 0.000 2.321 126 H HA -0.180 4.408 4.556 0.054 0.000 0.300 126 H C 2.275 177.555 175.328 -0.080 0.000 1.087 126 H CA 1.717 57.718 56.048 -0.078 0.000 1.319 126 H CB 0.128 29.846 29.762 -0.073 0.000 1.379 126 H HN 0.178 nan 8.280 nan 0.000 0.501 127 Q N 0.189 119.913 119.800 -0.126 0.000 2.119 127 Q HA -0.073 4.296 4.340 0.050 0.000 0.201 127 Q C 2.734 178.638 176.000 -0.160 0.000 0.972 127 Q CA 1.047 56.729 55.803 -0.201 0.000 0.847 127 Q CB -0.233 28.381 28.738 -0.207 0.000 0.903 127 Q HN 0.516 nan 8.270 nan 0.000 0.433 128 L N 0.619 121.794 121.223 -0.080 0.000 2.046 128 L HA -0.203 4.167 4.340 0.050 0.000 0.208 128 L C 2.377 179.218 176.870 -0.048 0.000 1.077 128 L CA 1.281 56.117 54.840 -0.007 0.000 0.747 128 L CB -0.250 41.863 42.059 0.091 0.000 0.896 128 L HN 0.165 nan 8.230 nan 0.000 0.432 129 K N -0.449 119.895 120.400 -0.094 0.000 2.147 129 K HA -0.145 4.205 4.320 0.050 0.000 0.205 129 K C 1.864 178.379 176.600 -0.141 0.000 1.049 129 K CA 1.120 57.341 56.287 -0.110 0.000 0.936 129 K CB -0.178 32.247 32.500 -0.125 0.000 0.722 129 K HN 0.276 nan 8.250 nan 0.000 0.446 130 N N 0.739 119.316 118.700 -0.204 0.000 2.084 130 N HA -0.128 4.642 4.740 0.050 0.000 0.190 130 N C 1.777 177.239 175.510 -0.080 0.000 1.030 130 N CA 0.844 53.787 53.050 -0.178 0.000 0.849 130 N CB -0.365 37.980 38.487 -0.238 0.000 1.012 130 N HN -0.075 nan 8.380 nan 0.000 0.423 131 V N 2.009 121.879 119.914 -0.073 0.000 2.667 131 V HA -0.077 4.073 4.120 0.050 0.000 0.252 131 V C 1.833 177.931 176.094 0.007 0.000 1.065 131 V CA 0.979 63.259 62.300 -0.033 0.000 1.083 131 V CB -0.320 31.475 31.823 -0.047 0.000 0.692 131 V HN 0.381 nan 8.190 nan 0.000 0.468 132 I N -2.596 117.972 120.570 -0.003 0.000 3.883 132 I HA 0.187 4.387 4.170 0.050 0.000 0.326 132 I C 2.198 178.311 176.117 -0.007 0.000 1.283 132 I CA 0.255 61.564 61.300 0.015 0.000 1.161 132 I CB -0.367 37.641 38.000 0.014 0.000 1.012 132 I HN 0.069 nan 8.210 nan 0.000 0.421 133 R N 1.906 122.378 120.500 -0.047 0.000 2.140 133 R HA -0.225 4.145 4.340 0.050 0.000 0.250 133 R C 0.974 177.085 176.300 -0.315 0.000 1.150 133 R CA 2.282 58.268 56.100 -0.190 0.000 0.966 133 R CB -0.690 29.475 30.300 -0.224 0.000 0.869 133 R HN 0.587 nan 8.270 nan 0.000 0.445 134 Y N -0.022 120.269 120.300 -0.016 0.000 2.571 134 Y HA 0.301 4.875 4.550 0.040 0.000 0.275 134 Y C -0.117 175.785 175.900 0.003 0.000 1.179 134 Y CA -0.823 57.273 58.100 -0.006 0.000 1.242 134 Y CB 0.001 38.458 38.460 -0.006 0.000 1.126 134 Y HN -0.006 nan 8.280 nan 0.000 0.524 135 N N -0.170 118.584 118.700 0.090 0.000 2.453 135 N HA -0.032 4.738 4.740 0.050 0.000 0.253 135 N C 1.253 176.795 175.510 0.054 0.000 1.252 135 N CA 0.602 53.696 53.050 0.073 0.000 0.917 135 N CB 1.107 39.626 38.487 0.053 0.000 1.117 135 N HN 0.190 nan 8.380 nan 0.000 0.442 136 S N -0.582 115.152 115.700 0.055 0.000 2.446 136 S HA 0.048 4.548 4.470 0.050 0.000 0.225 136 S C 0.314 174.934 174.600 0.033 0.000 1.016 136 S CA 0.513 58.740 58.200 0.044 0.000 0.943 136 S CB 0.258 63.485 63.200 0.045 0.000 0.786 136 S HN 0.481 nan 8.310 nan 0.000 0.508 137 D N 1.513 121.935 120.400 0.038 0.000 2.643 137 D HA 0.328 4.998 4.640 0.050 0.000 0.244 137 D C -0.395 175.925 176.300 0.032 0.000 1.257 137 D CA -0.133 53.888 54.000 0.035 0.000 0.831 137 D CB 0.222 41.048 40.800 0.044 0.000 1.043 137 D HN 0.384 nan 8.370 nan 0.000 0.488 138 L N 1.565 122.800 121.223 0.020 0.000 2.499 138 L HA 0.029 4.399 4.340 0.050 0.000 0.273 138 L C 0.878 177.752 176.870 0.007 0.000 1.195 138 L CA -0.175 54.672 54.840 0.011 0.000 0.882 138 L CB 0.494 42.545 42.059 -0.013 0.000 1.133 138 L HN -0.092 nan 8.230 nan 0.000 0.483 139 V N 1.799 121.721 119.914 0.013 0.000 2.863 139 V HA 0.268 4.418 4.120 0.050 0.000 0.307 139 V C 0.641 176.732 176.094 -0.006 0.000 1.061 139 V CA -0.691 61.615 62.300 0.011 0.000 1.024 139 V CB 1.657 33.496 31.823 0.027 0.000 1.049 139 V HN 0.882 nan 8.190 nan 0.000 0.471 140 Q N 0.780 120.576 119.800 -0.006 0.000 2.282 140 Q HA 0.373 4.743 4.340 0.050 0.000 0.206 140 Q C -0.070 175.931 176.000 0.001 0.000 0.878 140 Q CA 0.341 56.135 55.803 -0.015 0.000 0.944 140 Q CB 0.183 28.912 28.738 -0.014 0.000 1.100 140 Q HN 0.855 nan 8.270 nan 0.000 0.509 141 K N 0.484 120.895 120.400 0.018 0.000 2.477 141 K HA 0.551 4.901 4.320 0.050 0.000 0.255 141 K C -1.371 175.289 176.600 0.100 0.000 0.952 141 K CA -0.871 55.442 56.287 0.044 0.000 0.826 141 K CB 2.048 34.529 32.500 -0.031 0.000 1.331 141 K HN 0.021 nan 8.250 nan 0.000 0.437 142 Y N -1.905 118.286 120.300 -0.182 0.000 2.705 142 Y HA 0.418 4.998 4.550 0.049 0.000 0.332 142 Y C -1.347 174.346 175.900 -0.345 0.000 1.221 142 Y CA -1.244 56.737 58.100 -0.198 0.000 1.059 142 Y CB 0.941 39.365 38.460 -0.060 0.000 1.298 142 Y HN 0.472 nan 8.280 nan 0.000 0.459 143 H N 2.050 120.862 119.070 -0.430 0.000 2.597 143 H HA 0.268 4.853 4.556 0.048 0.000 0.303 143 H C -2.141 172.784 175.328 -0.672 0.000 1.057 143 H CA -1.832 53.876 56.048 -0.566 0.000 1.261 143 H CB 1.715 31.085 29.762 -0.652 0.000 1.397 143 H HN 0.484 nan 8.280 nan 0.000 0.461 144 P HA -0.086 nan 4.420 nan 0.000 0.220 144 P C 0.137 177.307 177.300 -0.217 0.000 1.148 144 P CA 0.839 63.621 63.100 -0.530 0.000 0.803 144 P CB 0.396 31.874 31.700 -0.371 0.000 0.782 145 C N -2.022 117.205 119.300 -0.121 0.000 2.505 145 C HA 0.488 4.978 4.460 0.050 0.000 0.358 145 C C 0.489 175.489 174.990 0.017 0.000 1.226 145 C CA -0.841 58.120 59.018 -0.095 0.000 1.900 145 C CB 0.112 27.859 27.740 0.011 0.000 2.306 145 C HN 0.009 nan 8.230 nan 0.000 0.512 146 F N 0.151 120.116 119.950 0.025 0.000 2.490 146 F HA 0.208 4.764 4.527 0.048 0.000 0.336 146 F C 0.293 176.154 175.800 0.100 0.000 1.178 146 F CA 0.060 58.004 58.000 -0.093 0.000 1.301 146 F CB 0.357 39.185 39.000 -0.287 0.000 1.175 146 F HN 0.647 nan 8.300 nan 0.000 0.593 147 W N 5.044 126.426 121.300 0.138 0.000 2.335 147 W HA 0.555 5.249 4.660 0.056 0.000 0.306 147 W C -1.347 175.123 176.519 -0.080 0.000 1.216 147 W CA -0.413 56.779 57.345 -0.254 0.000 1.237 147 W CB 0.380 29.544 29.460 -0.493 0.000 1.243 147 W HN 0.098 nan 8.180 nan 0.000 0.493 148 I N 6.994 127.347 120.570 -0.362 0.000 2.619 148 I HA 0.049 4.249 4.170 0.050 0.000 0.292 148 I C -0.491 175.310 176.117 -0.528 0.000 1.100 148 I CA -0.725 60.411 61.300 -0.272 0.000 1.043 148 I CB 1.977 39.894 38.000 -0.138 0.000 1.239 148 I HN 0.458 nan 8.210 nan 0.000 0.420 149 D N 5.254 125.440 120.400 -0.357 0.000 2.692 149 D HA -0.195 4.475 4.640 0.050 0.000 0.233 149 D C 1.169 177.156 176.300 -0.522 0.000 1.172 149 D CA 1.641 55.450 54.000 -0.319 0.000 0.636 149 D CB -0.801 39.880 40.800 -0.199 0.000 1.028 149 D HN 1.151 nan 8.370 nan 0.000 0.419 150 G N -0.305 107.864 108.800 -1.052 0.000 2.194 150 G HA2 -0.269 3.721 3.960 0.050 0.000 0.236 150 G HA3 -0.269 3.721 3.960 0.050 0.000 0.236 150 G C 0.119 174.387 174.900 -1.053 0.000 0.987 150 G CA 0.697 45.266 45.100 -0.885 0.000 0.635 150 G HN 0.818 nan 8.290 nan 0.000 0.520 151 Q N -1.572 117.338 119.800 -1.482 0.000 2.633 151 Q HA 0.631 5.001 4.340 0.050 0.000 0.289 151 Q C -1.131 174.323 176.000 -0.910 0.000 0.940 151 Q CA -1.321 53.913 55.803 -0.949 0.000 0.785 151 Q CB 0.832 29.350 28.738 -0.365 0.000 1.467 151 Q HN 0.193 nan 8.270 nan 0.000 0.401 152 Y N 1.221 121.299 120.300 -0.370 0.000 2.442 152 Y HA 0.110 4.688 4.550 0.047 0.000 0.330 152 Y C 1.223 177.057 175.900 -0.111 0.000 1.129 152 Y CA 0.095 58.105 58.100 -0.149 0.000 1.365 152 Y CB 0.656 39.067 38.460 -0.083 0.000 1.233 152 Y HN 0.629 nan 8.280 nan 0.000 0.529 153 L N 2.317 123.592 121.223 0.088 0.000 2.191 153 L HA -0.256 4.114 4.340 0.050 0.000 0.212 153 L C 2.125 179.032 176.870 0.062 0.000 1.103 153 L CA 1.033 55.899 54.840 0.043 0.000 0.769 153 L CB -0.489 41.604 42.059 0.056 0.000 0.908 153 L HN 0.863 nan 8.230 nan 0.000 0.438 154 C N -1.981 117.382 119.300 0.106 0.000 2.457 154 C HA -0.037 4.453 4.460 0.050 0.000 0.278 154 C C 2.353 177.376 174.990 0.054 0.000 1.309 154 C CA -0.044 59.008 59.018 0.057 0.000 1.735 154 C CB -1.438 26.315 27.740 0.022 0.000 1.992 154 C HN 0.766 nan 8.230 nan 0.000 0.493 155 C N -1.498 117.865 119.300 0.104 0.000 3.785 155 C HA 0.590 5.080 4.460 0.050 0.000 0.312 155 C C 1.322 176.362 174.990 0.083 0.000 1.566 155 C CA 0.379 59.447 59.018 0.083 0.000 1.837 155 C CB -1.181 26.618 27.740 0.098 0.000 2.826 155 C HN 0.589 nan 8.230 nan 0.000 0.667 156 S N 0.533 116.282 115.700 0.081 0.000 3.127 156 S HA -0.224 4.276 4.470 0.050 0.000 0.281 156 S C 0.114 174.751 174.600 0.062 0.000 1.293 156 S CA 1.254 59.476 58.200 0.037 0.000 1.156 156 S CB -1.512 61.696 63.200 0.013 0.000 1.389 156 S HN 0.921 nan 8.310 nan 0.000 0.672 157 Q N 0.669 120.556 119.800 0.145 0.000 2.332 157 Q HA 0.222 4.591 4.340 0.050 0.000 0.263 157 Q C 1.496 177.616 176.000 0.199 0.000 0.979 157 Q CA 0.828 56.738 55.803 0.179 0.000 0.885 157 Q CB 0.489 29.373 28.738 0.244 0.000 1.218 157 Q HN 0.595 nan 8.270 nan 0.000 0.405 158 T N -2.426 112.225 114.554 0.162 0.000 3.107 158 T HA 0.317 4.697 4.350 0.050 0.000 0.249 158 T C 0.473 175.369 174.700 0.326 0.000 1.096 158 T CA -0.100 62.114 62.100 0.189 0.000 1.012 158 T CB 0.394 69.326 68.868 0.106 0.000 0.977 158 T HN 0.494 nan 8.240 nan 0.000 0.527 159 A N 1.372 124.363 122.820 0.286 0.000 2.249 159 A HA 0.530 4.880 4.320 0.050 0.000 0.314 159 A C 1.110 178.840 177.584 0.244 0.000 1.290 159 A CA -0.850 51.315 52.037 0.213 0.000 0.893 159 A CB 0.656 19.742 19.000 0.143 0.000 1.165 159 A HN 0.321 nan 8.150 nan 0.000 0.530 160 K N 1.700 122.103 120.400 0.005 0.000 2.211 160 K HA -0.162 4.188 4.320 0.050 0.000 0.204 160 K C 1.197 177.854 176.600 0.096 0.000 1.047 160 K CA 1.645 57.844 56.287 -0.147 0.000 0.935 160 K CB 0.034 32.187 32.500 -0.578 0.000 0.728 160 K HN 0.877 nan 8.250 nan 0.000 0.452 161 N N 0.771 119.502 118.700 0.051 0.000 2.383 161 N HA -0.005 4.765 4.740 0.050 0.000 0.192 161 N C -0.033 175.554 175.510 0.128 0.000 1.141 161 N CA 0.056 53.143 53.050 0.061 0.000 0.851 161 N CB 0.085 38.574 38.487 0.004 0.000 0.976 161 N HN -0.048 nan 8.380 nan 0.000 0.465 162 A N 1.337 124.279 122.820 0.202 0.000 2.498 162 A HA 0.142 4.492 4.320 0.050 0.000 0.239 162 A C 0.706 178.442 177.584 0.252 0.000 1.068 162 A CA -0.439 51.727 52.037 0.216 0.000 0.766 162 A CB 0.000 19.156 19.000 0.260 0.000 1.003 162 A HN 0.551 nan 8.150 nan 0.000 0.497 163 M N 2.687 122.365 119.600 0.130 0.000 2.245 163 M HA 0.215 4.725 4.480 0.050 0.000 0.335 163 M C 0.886 177.120 176.300 -0.111 0.000 1.155 163 M CA 0.745 56.067 55.300 0.037 0.000 1.055 163 M CB 0.101 32.706 32.600 0.008 0.000 1.670 163 M HN 0.820 nan 8.290 nan 0.000 0.447 164 G N 3.180 111.804 108.800 -0.294 0.000 2.491 164 G HA2 0.202 4.192 3.960 0.050 0.000 0.238 164 G HA3 0.202 4.192 3.960 0.050 0.000 0.238 164 G C 0.802 175.380 174.900 -0.537 0.000 1.277 164 G CA -0.374 44.256 45.100 -0.782 0.000 0.851 164 G HN 1.155 nan 8.290 nan 0.000 0.573 165 C N 0.055 118.962 119.300 -0.654 0.000 2.618 165 C HA 0.362 4.851 4.460 0.050 0.000 0.264 165 C C 0.594 175.463 174.990 -0.201 0.000 1.334 165 C CA -0.485 58.357 59.018 -0.293 0.000 1.731 165 C CB -1.035 26.588 27.740 -0.196 0.000 1.852 165 C HN 0.492 nan 8.230 nan 0.000 0.566 166 Q N 0.568 120.234 119.800 -0.223 0.000 2.340 166 Q HA 0.640 5.010 4.340 0.050 0.000 0.268 166 Q C -0.720 175.305 176.000 0.041 0.000 1.031 166 Q CA -0.464 55.286 55.803 -0.087 0.000 0.804 166 Q CB 1.769 30.434 28.738 -0.123 0.000 1.286 166 Q HN 0.464 nan 8.270 nan 0.000 0.448 167 I N 2.651 123.244 120.570 0.039 0.000 2.588 167 I HA 0.099 4.299 4.170 0.050 0.000 0.283 167 I C -0.872 175.295 176.117 0.084 0.000 1.119 167 I CA -0.094 61.233 61.300 0.046 0.000 1.419 167 I CB 0.388 38.396 38.000 0.015 0.000 1.394 167 I HN 0.542 nan 8.210 nan 0.000 0.562 168 L N 8.847 130.096 121.223 0.043 0.000 2.404 168 L HA 0.258 4.628 4.340 0.050 0.000 0.277 168 L C -0.399 176.446 176.870 -0.042 0.000 1.184 168 L CA 0.323 55.139 54.840 -0.040 0.000 1.013 168 L CB -1.041 40.947 42.059 -0.118 0.000 1.318 168 L HN 0.667 nan 8.230 nan 0.000 0.435 169 E N 4.160 124.348 120.200 -0.020 0.000 2.101 169 E HA 0.262 4.642 4.350 0.050 0.000 0.260 169 E C -0.185 176.395 176.600 -0.032 0.000 0.897 169 E CA -0.673 55.714 56.400 -0.023 0.000 0.744 169 E CB 0.664 30.359 29.700 -0.008 0.000 1.140 169 E HN 0.481 nan 8.360 nan 0.000 0.419 170 N N 0.000 118.671 118.700 -0.048 0.000 1.763 170 N HA 0.000 4.770 4.740 0.050 0.000 0.220 170 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 170 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667