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 1ixx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcLSGWSSYE GHcYKAFEKY KTWEDAERVc TEQAKGAHLV SIESSGEADF DATA SEQUENCE VAQLVTQNMK RLDFYIWIGL RVQGKVKQCN SEWSDGSSVS YENWIEAESK DATA SEQUENCE TcLGLEKETD FRKWVNIYcG QQNPFVcEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 2 c N -0.052 118.535 118.600 -0.022 0.000 2.380 2 c HA 0.655 5.227 4.570 0.002 0.000 0.393 2 c C 0.250 174.277 174.090 -0.105 0.000 1.284 2 c CA -0.467 55.830 56.329 -0.054 0.000 2.033 2 c CB 0.596 43.150 42.510 0.074 0.000 2.165 2 c HN 0.408 nan 8.230 nan 0.000 0.540 3 L N 1.031 122.086 121.223 -0.279 0.000 2.475 3 L HA 0.280 4.621 4.340 0.002 0.000 0.253 3 L C 0.657 177.548 176.870 0.034 0.000 1.198 3 L CA 0.702 55.380 54.840 -0.269 0.000 0.814 3 L CB 0.451 42.111 42.059 -0.666 0.000 1.134 3 L HN 0.702 nan 8.230 nan 0.000 0.478 4 S N 0.725 116.486 115.700 0.102 0.000 2.516 4 S HA 0.424 4.896 4.470 0.002 0.000 0.282 4 S C 0.962 175.742 174.600 0.300 0.000 1.286 4 S CA 0.186 58.483 58.200 0.163 0.000 1.066 4 S CB 0.408 63.665 63.200 0.095 0.000 0.884 4 S HN 0.996 nan 8.310 nan 0.000 0.491 5 G N 1.973 110.903 108.800 0.216 0.000 2.213 5 G HA2 -0.213 3.748 3.960 0.002 0.000 0.236 5 G HA3 -0.213 3.748 3.960 0.002 0.000 0.236 5 G C -0.394 174.559 174.900 0.088 0.000 0.991 5 G CA -0.524 44.639 45.100 0.105 0.000 0.629 5 G HN 0.600 nan 8.290 nan 0.000 0.517 6 W N 2.294 123.597 121.300 0.006 0.000 2.361 6 W HA 0.706 5.367 4.660 0.002 0.000 0.309 6 W C 0.396 176.984 176.519 0.115 0.000 1.122 6 W CA -0.486 56.895 57.345 0.060 0.000 1.208 6 W CB 1.353 30.856 29.460 0.070 0.000 1.246 6 W HN 0.165 nan 8.180 nan 0.000 0.490 7 S N 1.860 117.784 115.700 0.373 0.000 2.499 7 S HA 0.477 4.948 4.470 0.002 0.000 0.279 7 S C 0.165 175.071 174.600 0.510 0.000 1.219 7 S CA -0.971 57.464 58.200 0.391 0.000 1.062 7 S CB 0.943 64.376 63.200 0.388 0.000 0.978 7 S HN 0.410 nan 8.310 nan 0.000 0.489 8 S N 1.934 117.847 115.700 0.355 0.000 2.632 8 S HA 0.658 5.129 4.470 0.002 0.000 0.271 8 S C -0.989 173.715 174.600 0.172 0.000 1.260 8 S CA -0.583 57.791 58.200 0.290 0.000 1.010 8 S CB 0.559 63.853 63.200 0.157 0.000 0.965 8 S HN 0.784 nan 8.310 nan 0.000 0.534 9 Y N 0.317 120.600 120.300 -0.028 0.000 2.275 9 Y HA 0.259 4.810 4.550 0.002 0.000 0.319 9 Y C -0.661 175.213 175.900 -0.044 0.000 1.204 9 Y CA -0.657 57.239 58.100 -0.341 0.000 1.136 9 Y CB 0.315 38.017 38.460 -1.264 0.000 1.228 9 Y HN 1.055 nan 8.280 nan 0.000 0.413 10 E N 4.146 124.027 120.200 -0.532 0.000 2.252 10 E HA -0.206 4.145 4.350 0.002 0.000 0.218 10 E C 0.844 177.297 176.600 -0.244 0.000 1.253 10 E CA 1.086 57.212 56.400 -0.456 0.000 0.705 10 E CB -1.269 28.006 29.700 -0.710 0.000 1.172 10 E HN 1.487 nan 8.360 nan 0.000 0.369 11 G N 0.563 109.251 108.800 -0.187 0.000 2.246 11 G HA2 -0.309 3.652 3.960 0.002 0.000 0.273 11 G HA3 -0.309 3.652 3.960 0.002 0.000 0.273 11 G C -0.206 174.446 174.900 -0.413 0.000 1.055 11 G CA 0.794 45.746 45.100 -0.247 0.000 0.851 11 G HN 0.539 nan 8.290 nan 0.000 0.500 12 H N -2.076 116.985 119.070 -0.014 0.000 3.017 12 H HA 0.551 5.108 4.556 0.002 0.000 0.346 12 H C -0.595 174.706 175.328 -0.044 0.000 1.286 12 H CA -0.125 55.879 56.048 -0.074 0.000 1.120 12 H CB 1.624 31.297 29.762 -0.149 0.000 1.860 12 H HN 0.289 nan 8.280 nan 0.000 0.542 13 c N 2.234 120.857 118.600 0.038 0.000 2.417 13 c HA 0.609 5.180 4.570 0.002 0.000 0.324 13 c C -0.674 173.531 174.090 0.191 0.000 1.240 13 c CA -0.736 55.722 56.329 0.215 0.000 1.632 13 c CB -0.587 42.064 42.510 0.235 0.000 2.241 13 c HN 0.525 nan 8.230 nan 0.000 0.499 14 Y N 0.985 121.594 120.300 0.515 0.000 2.524 14 Y HA 0.717 5.268 4.550 0.002 0.000 0.344 14 Y C 0.107 176.017 175.900 0.017 0.000 1.012 14 Y CA -0.842 57.464 58.100 0.344 0.000 1.068 14 Y CB 1.400 40.100 38.460 0.399 0.000 1.249 14 Y HN 0.563 nan 8.280 nan 0.000 0.468 15 K N 1.294 121.588 120.400 -0.175 0.000 2.571 15 K HA 0.771 5.092 4.320 0.002 0.000 0.252 15 K C -1.729 174.579 176.600 -0.487 0.000 0.956 15 K CA -0.579 55.328 56.287 -0.633 0.000 0.822 15 K CB 1.375 32.893 32.500 -1.636 0.000 1.286 15 K HN 0.824 nan 8.250 nan 0.000 0.439 16 A N 3.787 126.303 122.820 -0.507 0.000 2.331 16 A HA 0.658 4.979 4.320 0.002 0.000 0.283 16 A C -1.200 175.978 177.584 -0.677 0.000 1.142 16 A CA -0.190 51.594 52.037 -0.423 0.000 0.812 16 A CB -0.046 18.739 19.000 -0.357 0.000 1.074 16 A HN 0.501 nan 8.150 nan 0.000 0.497 17 F N 0.346 119.881 119.950 -0.691 0.000 2.493 17 F HA 0.364 4.892 4.527 0.002 0.000 0.329 17 F C 0.910 176.276 175.800 -0.724 0.000 1.126 17 F CA -0.350 57.165 58.000 -0.807 0.000 0.937 17 F CB 2.387 40.569 39.000 -1.364 0.000 1.146 17 F HN 0.766 nan 8.300 nan 0.000 0.442 18 E N 2.307 122.301 120.200 -0.342 0.000 2.368 18 E HA 0.092 4.443 4.350 0.002 0.000 0.188 18 E C -0.162 176.194 176.600 -0.406 0.000 1.061 18 E CA 0.035 56.220 56.400 -0.359 0.000 0.933 18 E CB 0.179 29.757 29.700 -0.203 0.000 1.091 18 E HN 0.483 nan 8.360 nan 0.000 0.458 19 K N -0.089 120.150 120.400 -0.269 0.000 2.126 19 K HA 0.161 4.482 4.320 0.002 0.000 0.257 19 K C -0.837 175.657 176.600 -0.176 0.000 1.007 19 K CA -0.271 55.990 56.287 -0.044 0.000 0.928 19 K CB 0.706 33.329 32.500 0.205 0.000 1.013 19 K HN 0.052 nan 8.250 nan 0.000 0.473 20 Y N 1.518 121.904 120.300 0.143 0.000 2.712 20 Y HA 0.273 4.825 4.550 0.003 0.000 0.328 20 Y C -0.170 175.792 175.900 0.104 0.000 0.995 20 Y CA -0.560 57.588 58.100 0.080 0.000 1.283 20 Y CB 0.927 39.347 38.460 -0.066 0.000 1.092 20 Y HN 0.282 nan 8.280 nan 0.000 0.519 21 K N 0.414 120.963 120.400 0.248 0.000 2.352 21 K HA 0.564 4.885 4.320 0.002 0.000 0.240 21 K C -0.098 176.645 176.600 0.239 0.000 1.017 21 K CA -1.123 55.244 56.287 0.133 0.000 0.851 21 K CB 1.572 34.036 32.500 -0.061 0.000 1.261 21 K HN 0.478 nan 8.250 nan 0.000 0.451 22 T N -2.546 112.067 114.554 0.099 0.000 2.868 22 T HA 0.015 4.366 4.350 0.002 0.000 0.292 22 T C 0.936 175.499 174.700 -0.229 0.000 1.028 22 T CA -0.495 61.663 62.100 0.097 0.000 1.059 22 T CB 0.481 69.334 68.868 -0.024 0.000 0.991 22 T HN 0.779 nan 8.240 nan 0.000 0.531 23 W N 2.120 122.911 121.300 -0.848 0.000 2.302 23 W HA -0.248 4.413 4.660 0.001 0.000 0.320 23 W C 2.314 178.386 176.519 -0.746 0.000 1.241 23 W CA 2.117 58.621 57.345 -1.402 0.000 1.264 23 W CB -0.042 28.517 29.460 -1.503 0.000 1.154 23 W HN 0.925 nan 8.180 nan 0.000 0.483 24 E N -0.430 119.702 120.200 -0.113 0.000 2.085 24 E HA -0.241 4.110 4.350 0.002 0.000 0.194 24 E C 1.569 177.991 176.600 -0.297 0.000 0.994 24 E CA 1.889 58.239 56.400 -0.083 0.000 0.801 24 E CB -1.141 28.548 29.700 -0.017 0.000 0.743 24 E HN 0.357 nan 8.360 nan 0.000 0.453 25 D N 1.526 121.740 120.400 -0.310 0.000 2.097 25 D HA -0.013 4.628 4.640 0.002 0.000 0.197 25 D C 2.032 178.017 176.300 -0.526 0.000 0.984 25 D CA 1.847 55.658 54.000 -0.316 0.000 0.826 25 D CB -0.433 40.240 40.800 -0.212 0.000 0.973 25 D HN 0.262 nan 8.370 nan 0.000 0.460 26 A N 0.956 123.306 122.820 -0.784 0.000 1.948 26 A HA -0.248 4.073 4.320 0.002 0.000 0.220 26 A C 2.115 179.049 177.584 -1.083 0.000 1.177 26 A CA 2.091 53.297 52.037 -1.386 0.000 0.636 26 A CB -0.526 17.628 19.000 -1.410 0.000 0.815 26 A HN 0.179 nan 8.150 nan 0.000 0.449 27 E N -0.134 119.501 120.200 -0.941 0.000 2.106 27 E HA -0.178 4.173 4.350 0.002 0.000 0.192 27 E C 2.088 178.430 176.600 -0.429 0.000 0.984 27 E CA 1.480 57.439 56.400 -0.736 0.000 0.806 27 E CB -0.200 28.942 29.700 -0.929 0.000 0.750 27 E HN 0.448 nan 8.360 nan 0.000 0.458 28 R N -0.083 120.188 120.500 -0.382 0.000 2.066 28 R HA -0.012 4.329 4.340 0.002 0.000 0.232 28 R C 2.186 178.348 176.300 -0.231 0.000 1.131 28 R CA 1.629 57.582 56.100 -0.246 0.000 0.955 28 R CB -0.925 29.256 30.300 -0.199 0.000 0.851 28 R HN 0.172 nan 8.270 nan 0.000 0.432 29 V N -0.165 119.573 119.914 -0.293 0.000 2.332 29 V HA -0.342 3.779 4.120 0.002 0.000 0.248 29 V C 2.496 178.464 176.094 -0.210 0.000 1.055 29 V CA 2.005 64.168 62.300 -0.229 0.000 1.038 29 V CB -0.617 31.061 31.823 -0.241 0.000 0.651 29 V HN 0.503 nan 8.190 nan 0.000 0.450 30 c N 0.574 119.023 118.600 -0.252 0.000 2.425 30 c HA -0.156 4.415 4.570 0.002 0.000 0.277 30 c C 3.094 177.127 174.090 -0.096 0.000 1.280 30 c CA 1.736 57.985 56.329 -0.134 0.000 1.744 30 c CB -1.330 41.109 42.510 -0.118 0.000 1.989 30 c HN 0.804 nan 8.230 nan 0.000 0.491 31 T N -0.596 113.856 114.554 -0.170 0.000 2.821 31 T HA -0.145 4.206 4.350 0.002 0.000 0.267 31 T C 1.403 176.035 174.700 -0.114 0.000 1.046 31 T CA 1.456 63.442 62.100 -0.189 0.000 1.139 31 T CB -0.441 68.310 68.868 -0.194 0.000 0.871 31 T HN 0.625 nan 8.240 nan 0.000 0.454 32 E N 0.810 120.960 120.200 -0.084 0.000 2.204 32 E HA -0.092 4.259 4.350 0.002 0.000 0.194 32 E C 2.612 179.215 176.600 0.005 0.000 0.989 32 E CA 0.640 57.014 56.400 -0.044 0.000 0.824 32 E CB -0.072 29.603 29.700 -0.042 0.000 0.756 32 E HN 0.442 nan 8.360 nan 0.000 0.477 33 Q N -0.242 119.594 119.800 0.059 0.000 2.084 33 Q HA -0.015 4.327 4.340 0.002 0.000 0.202 33 Q C 0.530 176.563 176.000 0.056 0.000 0.978 33 Q CA 1.135 57.053 55.803 0.191 0.000 0.844 33 Q CB 0.202 29.245 28.738 0.509 0.000 0.898 33 Q HN 0.193 nan 8.270 nan 0.000 0.426 34 A N -0.079 122.719 122.820 -0.038 0.000 2.610 34 A HA 0.443 4.764 4.320 0.002 0.000 0.291 34 A C -1.200 176.303 177.584 -0.134 0.000 1.086 34 A CA -0.791 51.152 52.037 -0.158 0.000 0.677 34 A CB 1.096 19.879 19.000 -0.363 0.000 1.278 34 A HN 0.027 nan 8.150 nan 0.000 0.414 35 K N 0.453 120.774 120.400 -0.132 0.000 2.412 35 K HA 0.395 4.716 4.320 0.002 0.000 0.284 35 K C 1.076 177.609 176.600 -0.113 0.000 1.046 35 K CA 1.310 57.532 56.287 -0.109 0.000 0.999 35 K CB -0.043 32.407 32.500 -0.084 0.000 0.941 35 K HN 2.171 nan 8.250 nan 0.000 0.474 36 G N 2.111 110.830 108.800 -0.136 0.000 2.148 36 G HA2 -0.304 3.657 3.960 0.002 0.000 0.254 36 G HA3 -0.304 3.657 3.960 0.002 0.000 0.254 36 G C 0.087 174.862 174.900 -0.208 0.000 0.981 36 G CA 0.217 45.238 45.100 -0.132 0.000 0.670 36 G HN 0.910 nan 8.290 nan 0.000 0.528 37 A N 0.186 122.855 122.820 -0.251 0.000 2.340 37 A HA 0.797 5.118 4.320 0.002 0.000 0.268 37 A C 0.402 177.747 177.584 -0.398 0.000 1.100 37 A CA 0.038 51.981 52.037 -0.156 0.000 0.803 37 A CB 0.637 19.649 19.000 0.020 0.000 1.043 37 A HN 0.566 nan 8.150 nan 0.000 0.488 38 H N 0.102 119.174 119.070 0.004 0.000 3.015 38 H HA 0.381 4.938 4.556 0.002 0.000 0.282 38 H C -0.817 174.483 175.328 -0.046 0.000 1.508 38 H CA -0.681 55.333 56.048 -0.057 0.000 1.209 38 H CB 0.721 30.450 29.762 -0.055 0.000 1.869 38 H HN 0.543 nan 8.280 nan 0.000 0.591 39 L N 1.297 122.544 121.223 0.039 0.000 2.452 39 L HA 0.054 4.396 4.340 0.002 0.000 0.267 39 L C 0.786 177.712 176.870 0.093 0.000 1.188 39 L CA -0.314 54.528 54.840 0.003 0.000 0.821 39 L CB 0.813 42.771 42.059 -0.169 0.000 1.102 39 L HN 0.209 nan 8.230 nan 0.000 0.470 40 V N 2.969 122.971 119.914 0.147 0.000 2.644 40 V HA -0.034 4.087 4.120 0.002 0.000 0.305 40 V C 0.423 176.595 176.094 0.130 0.000 1.053 40 V CA 0.142 62.557 62.300 0.192 0.000 1.186 40 V CB 1.127 33.121 31.823 0.285 0.000 0.895 40 V HN 0.851 nan 8.190 nan 0.000 0.490 41 S N 7.507 123.283 115.700 0.126 0.000 2.520 41 S HA 0.571 5.042 4.470 0.002 0.000 0.324 41 S C -0.664 174.029 174.600 0.155 0.000 1.069 41 S CA -0.761 57.482 58.200 0.073 0.000 1.121 41 S CB 0.805 64.021 63.200 0.026 0.000 0.971 41 S HN 0.589 nan 8.310 nan 0.000 0.463 42 I N 3.211 123.876 120.570 0.159 0.000 2.322 42 I HA 0.235 4.406 4.170 0.002 0.000 0.292 42 I C 0.774 177.072 176.117 0.301 0.000 1.060 42 I CA -0.098 61.370 61.300 0.280 0.000 1.309 42 I CB 0.746 38.978 38.000 0.387 0.000 1.415 42 I HN 0.766 nan 8.210 nan 0.000 0.492 43 E N 3.697 124.054 120.200 0.262 0.000 2.526 43 E HA 0.109 4.460 4.350 0.002 0.000 0.208 43 E C -0.386 176.339 176.600 0.207 0.000 0.997 43 E CA -0.137 56.397 56.400 0.224 0.000 0.961 43 E CB 0.666 30.468 29.700 0.170 0.000 1.030 43 E HN 0.717 nan 8.360 nan 0.000 0.483 44 S N -2.010 113.827 115.700 0.227 0.000 2.552 44 S HA 0.217 4.688 4.470 0.002 0.000 0.272 44 S C 0.578 175.287 174.600 0.182 0.000 1.150 44 S CA -0.730 57.580 58.200 0.184 0.000 0.849 44 S CB 1.474 64.778 63.200 0.172 0.000 1.113 44 S HN -0.070 nan 8.310 nan 0.000 0.458 45 S N 1.492 117.270 115.700 0.130 0.000 2.374 45 S HA -0.055 4.416 4.470 0.002 0.000 0.227 45 S C 2.053 176.727 174.600 0.123 0.000 1.037 45 S CA 1.675 59.937 58.200 0.103 0.000 1.024 45 S CB -1.162 62.078 63.200 0.068 0.000 0.861 45 S HN 1.159 nan 8.310 nan 0.000 0.456 46 G N 0.942 109.836 108.800 0.156 0.000 2.432 46 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 46 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 46 G C 1.263 176.270 174.900 0.179 0.000 1.135 46 G CA 0.932 46.146 45.100 0.190 0.000 0.767 46 G HN 0.601 nan 8.290 nan 0.000 0.550 47 E N 0.163 120.528 120.200 0.275 0.000 2.152 47 E HA 0.102 4.453 4.350 0.002 0.000 0.192 47 E C 2.766 179.450 176.600 0.141 0.000 0.983 47 E CA 0.683 57.243 56.400 0.266 0.000 0.818 47 E CB -0.147 29.783 29.700 0.382 0.000 0.758 47 E HN 0.339 nan 8.360 nan 0.000 0.467 48 A N 0.979 123.899 122.820 0.167 0.000 1.902 48 A HA -0.222 4.100 4.320 0.002 0.000 0.217 48 A C 1.663 179.295 177.584 0.081 0.000 1.181 48 A CA 1.991 54.125 52.037 0.161 0.000 0.623 48 A CB -0.514 18.584 19.000 0.164 0.000 0.818 48 A HN 0.252 nan 8.150 nan 0.000 0.443 49 D N -1.536 118.892 120.400 0.046 0.000 2.117 49 D HA -0.078 4.563 4.640 0.002 0.000 0.198 49 D C 1.579 177.830 176.300 -0.081 0.000 0.982 49 D CA 1.349 55.349 54.000 -0.001 0.000 0.828 49 D CB -0.224 40.584 40.800 0.013 0.000 0.967 49 D HN 0.444 nan 8.370 nan 0.000 0.464 50 F N 1.004 120.759 119.950 -0.325 0.000 2.075 50 F HA -0.215 4.313 4.527 0.002 0.000 0.297 50 F C 2.058 177.638 175.800 -0.367 0.000 1.113 50 F CA 1.098 58.797 58.000 -0.502 0.000 1.218 50 F CB -0.461 37.880 39.000 -1.099 0.000 0.984 50 F HN -0.177 nan 8.300 nan 0.000 0.472 51 V N 0.669 120.409 119.914 -0.291 0.000 2.332 51 V HA -0.335 3.786 4.120 0.002 0.000 0.248 51 V C 2.736 178.664 176.094 -0.277 0.000 1.055 51 V CA 1.823 63.955 62.300 -0.280 0.000 1.038 51 V CB -1.688 30.116 31.823 -0.030 0.000 0.651 51 V HN 0.518 nan 8.190 nan 0.000 0.450 52 A N -0.923 121.805 122.820 -0.154 0.000 1.877 52 A HA -0.309 4.012 4.320 0.002 0.000 0.216 52 A C 2.250 179.695 177.584 -0.230 0.000 1.186 52 A CA 2.158 54.136 52.037 -0.098 0.000 0.620 52 A CB -0.560 18.474 19.000 0.056 0.000 0.822 52 A HN 0.595 nan 8.150 nan 0.000 0.443 53 Q N -0.890 118.747 119.800 -0.272 0.000 1.975 53 Q HA -0.226 4.115 4.340 0.002 0.000 0.205 53 Q C 2.067 177.828 176.000 -0.397 0.000 0.990 53 Q CA 1.970 57.593 55.803 -0.301 0.000 0.845 53 Q CB -0.325 28.210 28.738 -0.338 0.000 0.913 53 Q HN 0.551 nan 8.270 nan 0.000 0.420 54 L N 0.099 120.959 121.223 -0.606 0.000 2.043 54 L HA -0.199 4.142 4.340 0.002 0.000 0.212 54 L C 2.207 178.823 176.870 -0.422 0.000 1.075 54 L CA 1.504 56.001 54.840 -0.572 0.000 0.752 54 L CB -0.505 41.101 42.059 -0.755 0.000 0.891 54 L HN 0.136 nan 8.230 nan 0.000 0.432 55 V N -0.415 119.227 119.914 -0.453 0.000 2.261 55 V HA -0.305 3.816 4.120 0.002 0.000 0.246 55 V C 2.697 178.505 176.094 -0.476 0.000 1.047 55 V CA 2.246 64.236 62.300 -0.517 0.000 1.015 55 V CB -1.009 30.346 31.823 -0.781 0.000 0.642 55 V HN 0.794 nan 8.190 nan 0.000 0.446 56 T N -2.440 111.857 114.554 -0.427 0.000 2.915 56 T HA -0.229 4.122 4.350 0.002 0.000 0.269 56 T C 1.688 176.282 174.700 -0.176 0.000 1.071 56 T CA 1.498 63.452 62.100 -0.243 0.000 1.132 56 T CB -0.197 68.604 68.868 -0.113 0.000 0.878 56 T HN 0.385 nan 8.240 nan 0.000 0.479 57 Q N 0.920 120.599 119.800 -0.203 0.000 2.339 57 Q HA 0.283 4.624 4.340 0.002 0.000 0.205 57 Q C 1.279 177.180 176.000 -0.165 0.000 0.925 57 Q CA 0.667 56.373 55.803 -0.161 0.000 0.898 57 Q CB 0.220 28.861 28.738 -0.162 0.000 1.013 57 Q HN 0.482 nan 8.270 nan 0.000 0.504 58 N N -1.288 117.286 118.700 -0.211 0.000 2.187 58 N HA 0.192 4.933 4.740 0.002 0.000 0.212 58 N C -0.640 174.745 175.510 -0.208 0.000 1.152 58 N CA 0.192 53.119 53.050 -0.206 0.000 0.872 58 N CB 0.730 39.074 38.487 -0.239 0.000 1.025 58 N HN 0.164 nan 8.380 nan 0.000 0.514 59 M N 0.013 119.494 119.600 -0.199 0.000 2.364 59 M HA 0.293 4.774 4.480 0.002 0.000 0.334 59 M C 0.766 177.005 176.300 -0.102 0.000 1.107 59 M CA -0.397 54.802 55.300 -0.169 0.000 0.988 59 M CB 2.606 35.085 32.600 -0.202 0.000 1.673 59 M HN -0.163 nan 8.290 nan 0.000 0.441 60 K N 1.077 121.436 120.400 -0.068 0.000 2.186 60 K HA 0.103 4.424 4.320 0.002 0.000 0.202 60 K C 0.263 176.867 176.600 0.006 0.000 1.052 60 K CA 0.832 57.102 56.287 -0.029 0.000 0.965 60 K CB 0.434 32.925 32.500 -0.015 0.000 0.746 60 K HN 0.457 nan 8.250 nan 0.000 0.457 61 R N 1.248 121.772 120.500 0.041 0.000 2.337 61 R HA 0.273 4.614 4.340 0.002 0.000 0.319 61 R C -0.212 176.148 176.300 0.101 0.000 0.954 61 R CA -0.150 56.001 56.100 0.085 0.000 0.840 61 R CB 1.175 31.595 30.300 0.200 0.000 1.164 61 R HN 0.089 nan 8.270 nan 0.000 0.472 62 L N 1.469 122.736 121.223 0.074 0.000 3.062 62 L HA 0.257 4.598 4.340 0.002 0.000 0.255 62 L C 0.697 177.615 176.870 0.080 0.000 1.274 62 L CA 0.151 55.095 54.840 0.173 0.000 1.047 62 L CB 0.317 42.516 42.059 0.233 0.000 1.402 62 L HN 0.461 nan 8.230 nan 0.000 0.550 63 D N -0.093 120.253 120.400 -0.089 0.000 2.593 63 D HA 0.201 4.842 4.640 0.002 0.000 0.241 63 D C -0.296 175.699 176.300 -0.508 0.000 1.257 63 D CA 0.031 53.848 54.000 -0.304 0.000 0.828 63 D CB 0.558 41.132 40.800 -0.376 0.000 1.049 63 D HN 0.048 nan 8.370 nan 0.000 0.490 64 F N -0.417 119.481 119.950 -0.086 0.000 2.764 64 F HA 0.409 4.937 4.527 0.001 0.000 0.347 64 F C -0.280 175.383 175.800 -0.229 0.000 1.151 64 F CA -0.941 56.962 58.000 -0.161 0.000 1.021 64 F CB 0.586 39.634 39.000 0.079 0.000 1.438 64 F HN -0.217 nan 8.300 nan 0.000 0.516 65 Y N 1.376 121.806 120.300 0.216 0.000 2.352 65 Y HA 0.541 5.092 4.550 0.002 0.000 0.326 65 Y C -0.003 175.886 175.900 -0.019 0.000 1.166 65 Y CA -1.007 57.121 58.100 0.048 0.000 1.182 65 Y CB 1.108 39.498 38.460 -0.117 0.000 1.216 65 Y HN 0.284 nan 8.280 nan 0.000 0.474 66 I N -0.674 120.040 120.570 0.240 0.000 2.362 66 I HA 0.452 4.623 4.170 0.002 0.000 0.289 66 I C -1.150 175.095 176.117 0.215 0.000 0.994 66 I CA -1.210 60.184 61.300 0.156 0.000 1.158 66 I CB 0.619 38.720 38.000 0.168 0.000 1.315 66 I HN 0.529 nan 8.210 nan 0.000 0.451 67 W N 6.958 128.394 121.300 0.227 0.000 2.193 67 W HA 0.411 5.072 4.660 0.002 0.000 0.338 67 W C 0.352 176.952 176.519 0.135 0.000 1.310 67 W CA -0.585 56.864 57.345 0.173 0.000 1.243 67 W CB 0.469 29.950 29.460 0.036 0.000 1.165 67 W HN 0.570 nan 8.180 nan 0.000 0.566 68 I N -0.552 120.289 120.570 0.450 0.000 3.170 68 I HA 0.761 4.932 4.170 0.002 0.000 0.312 68 I C 0.996 177.272 176.117 0.265 0.000 1.085 68 I CA -1.216 60.222 61.300 0.229 0.000 0.999 68 I CB 1.685 39.714 38.000 0.048 0.000 1.233 68 I HN 0.523 nan 8.210 nan 0.000 0.467 69 G N 2.317 111.205 108.800 0.147 0.000 3.181 69 G HA2 0.210 4.171 3.960 0.002 0.000 0.219 69 G HA3 0.210 4.171 3.960 0.002 0.000 0.219 69 G C 0.244 175.267 174.900 0.204 0.000 1.182 69 G CA -0.065 45.177 45.100 0.238 0.000 0.791 69 G HN 0.450 nan 8.290 nan 0.000 0.537 70 L N 1.208 122.442 121.223 0.018 0.000 2.275 70 L HA 0.657 4.998 4.340 0.002 0.000 0.288 70 L C 0.318 177.070 176.870 -0.196 0.000 1.046 70 L CA -0.847 53.911 54.840 -0.137 0.000 0.805 70 L CB 0.920 42.791 42.059 -0.314 0.000 1.193 70 L HN 0.399 nan 8.230 nan 0.000 0.426 71 R N 2.589 122.904 120.500 -0.308 0.000 2.747 71 R HA 0.585 4.926 4.340 0.002 0.000 0.272 71 R C -1.925 174.160 176.300 -0.359 0.000 1.032 71 R CA -0.968 54.848 56.100 -0.474 0.000 0.896 71 R CB 1.384 31.061 30.300 -1.038 0.000 1.253 71 R HN 0.191 nan 8.270 nan 0.000 0.461 72 V N 2.459 122.168 119.914 -0.341 0.000 2.498 72 V HA 0.150 4.271 4.120 0.002 0.000 0.279 72 V C -0.058 175.866 176.094 -0.282 0.000 1.048 72 V CA -0.590 61.559 62.300 -0.251 0.000 0.967 72 V CB 1.398 33.096 31.823 -0.208 0.000 0.988 72 V HN 0.570 nan 8.190 nan 0.000 0.473 73 Q N 4.092 123.762 119.800 -0.216 0.000 2.276 73 Q HA 0.415 4.756 4.340 0.002 0.000 0.267 73 Q C 0.819 176.719 176.000 -0.167 0.000 1.135 73 Q CA 1.030 56.717 55.803 -0.193 0.000 0.910 73 Q CB 0.402 29.057 28.738 -0.138 0.000 1.271 73 Q HN 1.145 nan 8.270 nan 0.000 0.417 74 G N 2.760 111.451 108.800 -0.181 0.000 2.545 74 G HA2 -0.266 3.695 3.960 0.002 0.000 0.216 74 G HA3 -0.266 3.695 3.960 0.002 0.000 0.216 74 G C -0.602 174.211 174.900 -0.146 0.000 1.314 74 G CA -0.509 44.505 45.100 -0.145 0.000 0.906 74 G HN 0.563 nan 8.290 nan 0.000 0.563 75 K N 0.310 120.640 120.400 -0.116 0.000 2.110 75 K HA 0.475 4.796 4.320 0.002 0.000 0.260 75 K C -0.509 176.014 176.600 -0.129 0.000 1.126 75 K CA -0.179 56.040 56.287 -0.114 0.000 1.005 75 K CB -0.297 32.153 32.500 -0.084 0.000 1.336 75 K HN 0.547 nan 8.250 nan 0.000 0.369 76 V N 5.555 125.370 119.914 -0.166 0.000 2.447 76 V HA 0.145 4.267 4.120 0.002 0.000 0.292 76 V C 0.453 176.377 176.094 -0.282 0.000 1.021 76 V CA -0.875 61.312 62.300 -0.189 0.000 0.850 76 V CB 1.434 33.156 31.823 -0.168 0.000 1.005 76 V HN 0.603 nan 8.190 nan 0.000 0.426 77 K N 2.350 122.545 120.400 -0.341 0.000 2.005 77 K HA 0.120 4.441 4.320 0.002 0.000 0.206 77 K C 0.697 176.909 176.600 -0.646 0.000 1.044 77 K CA 1.078 56.965 56.287 -0.666 0.000 0.942 77 K CB 0.181 32.291 32.500 -0.650 0.000 0.727 77 K HN 0.825 nan 8.250 nan 0.000 0.439 78 Q N -0.945 118.686 119.800 -0.281 0.000 2.377 78 Q HA 0.215 4.556 4.340 0.002 0.000 0.279 78 Q C -0.288 175.662 176.000 -0.084 0.000 1.049 78 Q CA -0.370 55.365 55.803 -0.114 0.000 0.825 78 Q CB 1.410 30.211 28.738 0.105 0.000 1.401 78 Q HN 0.074 nan 8.270 nan 0.000 0.404 79 C N 1.071 120.329 119.300 -0.071 0.000 2.906 79 C HA 0.264 4.725 4.460 0.002 0.000 0.274 79 C C 0.624 175.586 174.990 -0.046 0.000 1.257 79 C CA -0.228 58.754 59.018 -0.060 0.000 1.695 79 C CB -0.985 26.719 27.740 -0.061 0.000 1.958 79 C HN 0.673 nan 8.230 nan 0.000 0.619 80 N N 1.320 119.991 118.700 -0.049 0.000 2.411 80 N HA 0.043 4.784 4.740 0.002 0.000 0.259 80 N C 1.206 176.673 175.510 -0.071 0.000 1.103 80 N CA 0.285 53.303 53.050 -0.054 0.000 0.954 80 N CB 1.175 39.622 38.487 -0.066 0.000 1.085 80 N HN 0.453 nan 8.380 nan 0.000 0.485 81 S N 2.572 118.245 115.700 -0.045 0.000 2.383 81 S HA -0.145 4.326 4.470 0.002 0.000 0.229 81 S C 0.507 175.083 174.600 -0.041 0.000 1.030 81 S CA 0.864 59.044 58.200 -0.034 0.000 1.002 81 S CB -0.326 62.868 63.200 -0.009 0.000 0.829 81 S HN 0.804 nan 8.310 nan 0.000 0.467 82 E N -1.383 118.791 120.200 -0.043 0.000 2.446 82 E HA 0.500 4.851 4.350 0.002 0.000 0.276 82 E C -1.475 175.115 176.600 -0.018 0.000 0.969 82 E CA -1.410 54.985 56.400 -0.008 0.000 0.800 82 E CB 0.298 30.047 29.700 0.081 0.000 1.341 82 E HN 0.286 nan 8.360 nan 0.000 0.460 83 W N 0.750 122.067 121.300 0.029 0.000 2.086 83 W HA 0.151 4.812 4.660 0.001 0.000 0.355 83 W C 1.867 178.398 176.519 0.019 0.000 1.313 83 W CA 0.313 57.672 57.345 0.023 0.000 1.358 83 W CB 0.885 30.356 29.460 0.019 0.000 1.166 83 W HN 0.731 nan 8.180 nan 0.000 0.630 84 S N -0.411 115.470 115.700 0.302 0.000 2.493 84 S HA -0.253 4.218 4.470 0.002 0.000 0.243 84 S C 0.938 175.614 174.600 0.127 0.000 0.991 84 S CA 1.541 59.840 58.200 0.166 0.000 0.957 84 S CB -0.540 62.743 63.200 0.138 0.000 0.756 84 S HN 0.625 nan 8.310 nan 0.000 0.521 85 D N -0.160 120.325 120.400 0.143 0.000 2.339 85 D HA 0.302 4.943 4.640 0.002 0.000 0.217 85 D C 1.417 177.765 176.300 0.081 0.000 1.050 85 D CA 0.533 54.580 54.000 0.077 0.000 0.856 85 D CB -0.455 40.359 40.800 0.025 0.000 0.922 85 D HN 0.521 nan 8.370 nan 0.000 0.518 86 G N 0.250 109.120 108.800 0.116 0.000 2.234 86 G HA2 -0.275 3.686 3.960 0.002 0.000 0.235 86 G HA3 -0.275 3.686 3.960 0.002 0.000 0.235 86 G C 0.404 175.375 174.900 0.118 0.000 0.997 86 G CA 0.244 45.402 45.100 0.097 0.000 0.623 86 G HN 0.799 nan 8.290 nan 0.000 0.514 87 S N 0.514 116.308 115.700 0.156 0.000 2.565 87 S HA 0.687 5.158 4.470 0.002 0.000 0.276 87 S C 0.419 175.184 174.600 0.274 0.000 1.326 87 S CA 0.416 58.721 58.200 0.176 0.000 1.045 87 S CB 1.896 65.174 63.200 0.130 0.000 0.918 87 S HN 0.724 nan 8.310 nan 0.000 0.505 88 S N 1.533 117.350 115.700 0.195 0.000 2.576 88 S HA 0.267 4.738 4.470 0.002 0.000 0.276 88 S C 0.038 174.780 174.600 0.236 0.000 1.339 88 S CA -0.768 57.531 58.200 0.164 0.000 1.039 88 S CB 0.546 63.806 63.200 0.099 0.000 0.902 88 S HN 0.634 nan 8.310 nan 0.000 0.516 89 V N 3.950 123.935 119.914 0.118 0.000 2.427 89 V HA 0.184 4.305 4.120 0.002 0.000 0.268 89 V C 1.058 177.233 176.094 0.134 0.000 1.046 89 V CA 0.249 62.614 62.300 0.108 0.000 0.970 89 V CB 0.443 32.157 31.823 -0.182 0.000 1.001 89 V HN 1.094 nan 8.190 nan 0.000 0.476 90 S N 4.265 120.094 115.700 0.215 0.000 3.066 90 S HA 0.134 4.606 4.470 0.002 0.000 0.235 90 S C 0.507 175.221 174.600 0.190 0.000 0.995 90 S CA -0.112 58.189 58.200 0.168 0.000 0.835 90 S CB -0.243 63.056 63.200 0.165 0.000 0.814 90 S HN 0.568 nan 8.310 nan 0.000 0.594 91 Y N 4.766 125.145 120.300 0.131 0.000 2.465 91 Y HA 0.452 5.003 4.550 0.002 0.000 0.331 91 Y C -0.388 175.593 175.900 0.135 0.000 1.102 91 Y CA -0.291 57.879 58.100 0.116 0.000 1.358 91 Y CB 0.295 38.815 38.460 0.101 0.000 1.213 91 Y HN 0.538 nan 8.280 nan 0.000 0.525 92 E N 3.028 122.923 120.200 -0.508 0.000 2.340 92 E HA 0.333 4.685 4.350 0.002 0.000 0.273 92 E C -1.638 174.608 176.600 -0.590 0.000 0.891 92 E CA -1.063 55.075 56.400 -0.438 0.000 0.757 92 E CB 1.546 31.234 29.700 -0.021 0.000 1.231 92 E HN 0.528 nan 8.360 nan 0.000 0.439 93 N N 1.759 120.163 118.700 -0.493 0.000 2.646 93 N HA 0.239 4.980 4.740 0.002 0.000 0.303 93 N C -1.595 173.825 175.510 -0.150 0.000 1.921 93 N CA -0.544 52.332 53.050 -0.290 0.000 0.872 93 N CB 0.286 38.619 38.487 -0.256 0.000 1.327 93 N HN 0.515 nan 8.380 nan 0.000 0.492 94 W N 0.703 121.931 121.300 -0.120 0.000 2.034 94 W HA 0.318 4.979 4.660 0.001 0.000 0.357 94 W C 0.606 177.081 176.519 -0.074 0.000 1.326 94 W CA -0.179 57.115 57.345 -0.085 0.000 1.318 94 W CB 0.515 29.923 29.460 -0.087 0.000 1.193 94 W HN 0.024 nan 8.180 nan 0.000 0.620 95 I N 2.192 122.919 120.570 0.262 0.000 2.339 95 I HA -0.002 4.169 4.170 0.002 0.000 0.290 95 I C 1.327 177.473 176.117 0.047 0.000 0.994 95 I CA -0.626 60.731 61.300 0.096 0.000 1.191 95 I CB 1.640 39.670 38.000 0.050 0.000 1.343 95 I HN 0.545 nan 8.210 nan 0.000 0.458 96 E N 4.437 124.615 120.200 -0.038 0.000 2.108 96 E HA -0.296 4.055 4.350 0.002 0.000 0.203 96 E C 1.980 178.346 176.600 -0.390 0.000 1.022 96 E CA 2.104 58.425 56.400 -0.132 0.000 0.823 96 E CB 0.124 29.765 29.700 -0.099 0.000 0.744 96 E HN 0.830 nan 8.360 nan 0.000 0.456 97 A N 0.899 123.372 122.820 -0.579 0.000 2.172 97 A HA -0.133 4.188 4.320 0.002 0.000 0.216 97 A C 1.712 179.093 177.584 -0.337 0.000 1.154 97 A CA 0.922 52.425 52.037 -0.890 0.000 0.701 97 A CB -0.134 18.526 19.000 -0.567 0.000 0.789 97 A HN 0.089 nan 8.150 nan 0.000 0.465 98 E N 0.411 120.539 120.200 -0.119 0.000 2.478 98 E HA 0.046 4.397 4.350 0.002 0.000 0.194 98 E C -0.068 176.533 176.600 0.003 0.000 1.045 98 E CA 0.143 56.576 56.400 0.055 0.000 0.868 98 E CB 0.036 29.882 29.700 0.243 0.000 0.885 98 E HN 0.368 nan 8.360 nan 0.000 0.505 99 S N 1.706 117.324 115.700 -0.138 0.000 2.681 99 S HA 0.170 4.641 4.470 0.002 0.000 0.313 99 S C 0.153 174.715 174.600 -0.063 0.000 1.137 99 S CA -0.166 57.874 58.200 -0.266 0.000 1.045 99 S CB 0.032 63.019 63.200 -0.355 0.000 1.208 99 S HN 0.034 nan 8.310 nan 0.000 0.523 100 K N 2.174 122.546 120.400 -0.046 0.000 2.333 100 K HA 0.106 4.428 4.320 0.002 0.000 0.241 100 K C 1.083 177.660 176.600 -0.039 0.000 1.193 100 K CA -0.201 56.094 56.287 0.014 0.000 1.142 100 K CB -0.223 32.295 32.500 0.031 0.000 1.731 100 K HN 0.533 nan 8.250 nan 0.000 0.344 101 T N -2.974 111.529 114.554 -0.085 0.000 3.086 101 T HA 0.120 4.471 4.350 0.002 0.000 0.250 101 T C 0.768 175.337 174.700 -0.218 0.000 1.074 101 T CA -0.367 61.640 62.100 -0.155 0.000 0.988 101 T CB -0.148 68.596 68.868 -0.206 0.000 0.988 101 T HN 0.246 nan 8.240 nan 0.000 0.530 102 c N 1.076 119.578 118.600 -0.163 0.000 2.486 102 c HA 0.801 5.372 4.570 0.002 0.000 0.348 102 c C -0.195 173.931 174.090 0.061 0.000 1.203 102 c CA -1.123 55.080 56.329 -0.209 0.000 1.911 102 c CB 1.162 43.485 42.510 -0.311 0.000 2.340 102 c HN 0.542 nan 8.230 nan 0.000 0.511 103 L N 1.503 122.814 121.223 0.147 0.000 2.381 103 L HA 0.822 5.164 4.340 0.002 0.000 0.268 103 L C 0.280 177.358 176.870 0.347 0.000 0.997 103 L CA -0.039 54.919 54.840 0.196 0.000 0.818 103 L CB 1.757 43.860 42.059 0.074 0.000 1.310 103 L HN 0.869 nan 8.230 nan 0.000 0.416 104 G N 1.808 110.765 108.800 0.261 0.000 2.694 104 G HA2 0.728 4.689 3.960 0.002 0.000 0.290 104 G HA3 0.728 4.689 3.960 0.002 0.000 0.290 104 G C -1.387 173.699 174.900 0.310 0.000 1.386 104 G CA -0.725 44.541 45.100 0.277 0.000 0.872 104 G HN 0.348 nan 8.290 nan 0.000 0.475 105 L N 0.196 121.636 121.223 0.362 0.000 2.360 105 L HA 0.687 5.028 4.340 0.002 0.000 0.271 105 L C 0.207 177.253 176.870 0.294 0.000 1.057 105 L CA -0.770 54.301 54.840 0.385 0.000 0.803 105 L CB 1.735 44.108 42.059 0.523 0.000 1.207 105 L HN 0.835 nan 8.230 nan 0.000 0.445 106 E N 0.440 120.628 120.200 -0.020 0.000 2.383 106 E HA 0.270 4.621 4.350 0.002 0.000 0.275 106 E C -0.303 175.776 176.600 -0.868 0.000 0.918 106 E CA -0.908 55.287 56.400 -0.343 0.000 0.764 106 E CB 2.038 31.688 29.700 -0.084 0.000 1.252 106 E HN 0.324 nan 8.360 nan 0.000 0.449 107 K N 1.645 121.463 120.400 -0.970 0.000 2.063 107 K HA -0.251 4.071 4.320 0.002 0.000 0.208 107 K C 1.759 178.116 176.600 -0.406 0.000 1.048 107 K CA 2.343 58.143 56.287 -0.813 0.000 0.928 107 K CB -0.175 32.086 32.500 -0.399 0.000 0.713 107 K HN 0.700 nan 8.250 nan 0.000 0.442 108 E N -0.596 119.438 120.200 -0.276 0.000 2.130 108 E HA -0.166 4.185 4.350 0.002 0.000 0.196 108 E C 0.248 176.773 176.600 -0.124 0.000 0.998 108 E CA 1.780 58.087 56.400 -0.154 0.000 0.806 108 E CB -0.102 29.538 29.700 -0.100 0.000 0.738 108 E HN 0.480 nan 8.360 nan 0.000 0.459 109 T N -1.121 113.347 114.554 -0.143 0.000 3.243 109 T HA 0.129 4.480 4.350 0.002 0.000 0.264 109 T C -0.304 174.344 174.700 -0.086 0.000 1.000 109 T CA 0.084 62.133 62.100 -0.084 0.000 0.901 109 T CB 0.168 69.014 68.868 -0.036 0.000 1.083 109 T HN 0.100 nan 8.240 nan 0.000 0.559 110 D N 1.502 121.812 120.400 -0.150 0.000 2.701 110 D HA -0.222 4.420 4.640 0.002 0.000 0.235 110 D C -0.180 176.182 176.300 0.104 0.000 1.155 110 D CA 0.551 54.518 54.000 -0.056 0.000 0.649 110 D CB -1.964 38.849 40.800 0.021 0.000 1.050 110 D HN 0.616 nan 8.370 nan 0.000 0.425 111 F N -1.941 118.032 119.950 0.038 0.000 3.090 111 F HA -0.318 4.210 4.527 0.002 0.000 0.282 111 F C 1.576 177.429 175.800 0.087 0.000 0.923 111 F CA 1.150 59.190 58.000 0.067 0.000 0.977 111 F CB -1.872 37.146 39.000 0.031 0.000 0.954 111 F HN 0.227 nan 8.300 nan 0.000 0.695 112 R N -1.322 119.287 120.500 0.181 0.000 2.531 112 R HA 0.186 4.527 4.340 0.002 0.000 0.316 112 R C 0.442 176.784 176.300 0.070 0.000 0.955 112 R CA -0.201 55.981 56.100 0.136 0.000 1.120 112 R CB 0.726 31.068 30.300 0.070 0.000 1.361 112 R HN -0.091 nan 8.270 nan 0.000 0.534 113 K N 0.341 120.795 120.400 0.090 0.000 2.318 113 K HA 0.256 4.577 4.320 0.002 0.000 0.249 113 K C -1.179 175.572 176.600 0.251 0.000 0.942 113 K CA -0.615 55.678 56.287 0.010 0.000 0.808 113 K CB 1.680 34.173 32.500 -0.012 0.000 1.189 113 K HN -0.107 nan 8.250 nan 0.000 0.428 114 W N 3.149 124.500 121.300 0.086 0.000 2.332 114 W HA 0.259 4.919 4.660 0.002 0.000 0.306 114 W C 0.365 176.930 176.519 0.076 0.000 1.149 114 W CA -1.171 56.233 57.345 0.099 0.000 1.271 114 W CB -0.025 29.492 29.460 0.095 0.000 1.243 114 W HN 0.116 nan 8.180 nan 0.000 0.459 115 V N 2.110 122.191 119.914 0.280 0.000 2.472 115 V HA 0.504 4.625 4.120 0.002 0.000 0.290 115 V C -0.051 176.090 176.094 0.079 0.000 1.037 115 V CA -1.071 61.319 62.300 0.150 0.000 0.908 115 V CB 1.327 33.227 31.823 0.129 0.000 0.985 115 V HN 0.400 nan 8.190 nan 0.000 0.454 116 N N 6.128 124.860 118.700 0.054 0.000 2.442 116 N HA 0.551 5.292 4.740 0.002 0.000 0.265 116 N C -0.254 175.237 175.510 -0.032 0.000 1.138 116 N CA -0.143 52.925 53.050 0.030 0.000 0.956 116 N CB 0.668 39.177 38.487 0.037 0.000 1.067 116 N HN 0.878 nan 8.380 nan 0.000 0.474 117 I N -0.933 119.630 120.570 -0.012 0.000 2.969 117 I HA 0.394 4.565 4.170 0.002 0.000 0.307 117 I C -0.885 175.331 176.117 0.166 0.000 1.149 117 I CA -1.101 60.187 61.300 -0.020 0.000 1.008 117 I CB 1.025 38.844 38.000 -0.301 0.000 1.232 117 I HN 0.394 nan 8.210 nan 0.000 0.435 118 Y N 3.512 123.846 120.300 0.056 0.000 2.632 118 Y HA 0.119 4.670 4.550 0.002 0.000 0.329 118 Y C 1.145 177.179 175.900 0.223 0.000 1.174 118 Y CA -0.169 57.980 58.100 0.083 0.000 1.469 118 Y CB 0.708 39.209 38.460 0.067 0.000 1.242 118 Y HN 0.713 nan 8.280 nan 0.000 0.540 119 c N 3.877 122.355 118.600 -0.205 0.000 2.409 119 c HA -0.098 4.474 4.570 0.002 0.000 0.288 119 c C 2.403 176.243 174.090 -0.418 0.000 1.395 119 c CA 1.403 57.542 56.329 -0.318 0.000 1.792 119 c CB -1.587 40.675 42.510 -0.413 0.000 1.847 119 c HN 1.097 nan 8.230 nan 0.000 0.534 120 G N -0.636 107.514 108.800 -1.084 0.000 2.985 120 G HA2 0.067 4.028 3.960 0.002 0.000 0.209 120 G HA3 0.067 4.028 3.960 0.002 0.000 0.209 120 G C 0.611 175.424 174.900 -0.145 0.000 1.165 120 G CA -0.101 44.578 45.100 -0.703 0.000 0.776 120 G HN 0.588 nan 8.290 nan 0.000 0.541 121 Q N -0.006 119.847 119.800 0.088 0.000 2.417 121 Q HA 0.241 4.582 4.340 0.002 0.000 0.241 121 Q C -0.347 175.848 176.000 0.326 0.000 1.008 121 Q CA 0.347 56.304 55.803 0.257 0.000 0.901 121 Q CB 0.703 29.578 28.738 0.229 0.000 1.259 121 Q HN 0.295 nan 8.270 nan 0.000 0.489 122 Q N 1.997 121.900 119.800 0.171 0.000 2.368 122 Q HA 0.390 4.731 4.340 0.002 0.000 0.263 122 Q C -0.942 175.097 176.000 0.065 0.000 1.009 122 Q CA -0.354 55.556 55.803 0.178 0.000 0.818 122 Q CB 1.166 29.972 28.738 0.114 0.000 1.239 122 Q HN 0.451 nan 8.270 nan 0.000 0.464 123 N N 2.238 120.972 118.700 0.058 0.000 2.647 123 N HA 0.509 5.250 4.740 0.002 0.000 0.266 123 N C -2.781 172.704 175.510 -0.042 0.000 1.373 123 N CA -1.638 51.327 53.050 -0.142 0.000 0.807 123 N CB 2.012 40.115 38.487 -0.640 0.000 1.513 123 N HN 0.172 nan 8.380 nan 0.000 0.505 124 P HA 0.357 nan 4.420 nan 0.000 0.277 124 P C -1.025 176.427 177.300 0.254 0.000 1.276 124 P CA 0.068 63.098 63.100 -0.117 0.000 0.788 124 P CB 0.442 31.995 31.700 -0.245 0.000 1.114 125 F N -3.764 116.189 119.950 0.004 0.000 2.741 125 F HA 0.690 5.218 4.527 0.001 0.000 0.313 125 F C -1.842 174.014 175.800 0.095 0.000 1.153 125 F CA -1.373 56.678 58.000 0.084 0.000 0.931 125 F CB 0.451 39.506 39.000 0.092 0.000 1.335 125 F HN -0.081 nan 8.300 nan 0.000 0.460 126 V N 1.363 121.421 119.914 0.241 0.000 2.483 126 V HA 0.478 4.599 4.120 0.002 0.000 0.297 126 V C -0.529 175.703 176.094 0.230 0.000 1.027 126 V CA -0.700 61.694 62.300 0.158 0.000 0.855 126 V CB 1.319 33.212 31.823 0.116 0.000 0.995 126 V HN 1.093 nan 8.190 nan 0.000 0.424 127 c N 3.670 122.399 118.600 0.215 0.000 2.351 127 c HA 0.721 5.292 4.570 0.002 0.000 0.359 127 c C 0.239 174.470 174.090 0.235 0.000 1.193 127 c CA -0.527 55.929 56.329 0.211 0.000 2.270 127 c CB 0.953 43.599 42.510 0.227 0.000 2.369 127 c HN 0.952 nan 8.230 nan 0.000 0.553 128 E N 0.351 120.678 120.200 0.213 0.000 2.292 128 E HA 0.657 5.008 4.350 0.002 0.000 0.272 128 E C -1.044 175.606 176.600 0.084 0.000 0.881 128 E CA -0.254 56.171 56.400 0.042 0.000 0.754 128 E CB 1.824 31.448 29.700 -0.126 0.000 1.201 128 E HN 0.888 nan 8.360 nan 0.000 0.425 129 A N 0.000 122.848 122.820 0.046 0.000 2.254 129 A HA 0.000 4.321 4.320 0.002 0.000 0.244 129 A CA 0.000 52.050 52.037 0.022 0.000 0.836 129 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486