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 2q19_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEMXXXXX XXXXVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.171 55.300 -0.215 0.000 0.988 1 M CB 0.000 32.314 32.600 -0.477 0.000 1.302 2 K N 3.913 124.255 120.400 -0.097 0.000 2.450 2 K HA 0.616 4.937 4.320 0.002 0.000 0.257 2 K C -1.499 175.106 176.600 0.010 0.000 0.953 2 K CA -0.788 55.470 56.287 -0.048 0.000 0.844 2 K CB 2.337 34.805 32.500 -0.054 0.000 1.103 2 K HN 0.507 nan 8.250 nan 0.000 0.429 3 L N 4.953 126.198 121.223 0.037 0.000 2.313 3 L HA 0.636 4.977 4.340 0.002 0.000 0.283 3 L C -1.192 175.779 176.870 0.169 0.000 1.013 3 L CA -0.281 54.587 54.840 0.047 0.000 0.816 3 L CB 0.383 42.420 42.059 -0.037 0.000 1.236 3 L HN 0.556 nan 8.230 nan 0.000 0.419 4 F N 2.564 122.534 119.950 0.033 0.000 2.654 4 F HA 0.849 5.378 4.527 0.005 0.000 0.334 4 F C -0.756 175.109 175.800 0.108 0.000 1.078 4 F CA -1.144 56.901 58.000 0.076 0.000 0.986 4 F CB 1.397 40.476 39.000 0.133 0.000 1.362 4 F HN 0.675 nan 8.300 nan 0.000 0.498 5 R N 1.526 122.134 120.500 0.180 0.000 2.584 5 R HA 0.709 5.051 4.340 0.002 0.000 0.276 5 R C -1.954 174.483 176.300 0.227 0.000 1.046 5 R CA -0.862 55.278 56.100 0.066 0.000 0.906 5 R CB 2.353 32.616 30.300 -0.062 0.000 1.215 5 R HN 0.987 nan 8.270 nan 0.000 0.449 6 V N 0.840 120.911 119.914 0.262 0.000 2.919 6 V HA 0.739 4.860 4.120 0.002 0.000 0.316 6 V C -0.895 175.363 176.094 0.273 0.000 1.077 6 V CA -0.824 61.648 62.300 0.286 0.000 0.977 6 V CB 1.796 33.815 31.823 0.327 0.000 1.039 6 V HN 0.478 nan 8.190 nan 0.000 0.441 7 V N 2.575 122.602 119.914 0.189 0.000 2.417 7 V HA 0.678 4.799 4.120 0.002 0.000 0.291 7 V C -0.324 175.714 176.094 -0.092 0.000 1.024 7 V CA -0.430 61.898 62.300 0.047 0.000 0.861 7 V CB 1.240 33.073 31.823 0.017 0.000 0.985 7 V HN 1.146 nan 8.190 nan 0.000 0.436 8 K N 6.071 126.284 120.400 -0.311 0.000 2.613 8 K HA 0.538 4.859 4.320 0.002 0.000 0.248 8 K C 0.017 176.151 176.600 -0.776 0.000 0.959 8 K CA -0.711 55.320 56.287 -0.427 0.000 0.855 8 K CB 0.848 33.130 32.500 -0.363 0.000 1.143 8 K HN 0.775 nan 8.250 nan 0.000 0.437 9 R N 2.581 122.842 120.500 -0.398 0.000 3.416 9 R HA -0.241 4.101 4.340 0.002 0.000 0.263 9 R C 0.625 176.781 176.300 -0.239 0.000 1.053 9 R CA 0.791 56.731 56.100 -0.267 0.000 0.705 9 R CB -2.060 28.153 30.300 -0.144 0.000 1.124 9 R HN 1.165 nan 8.270 nan 0.000 0.444 10 G N -1.334 107.318 108.800 -0.247 0.000 2.159 10 G HA2 -0.374 3.587 3.960 0.002 0.000 0.256 10 G HA3 -0.374 3.587 3.960 0.002 0.000 0.256 10 G C -0.098 174.710 174.900 -0.153 0.000 0.977 10 G CA 0.665 45.669 45.100 -0.159 0.000 0.652 10 G HN 0.764 nan 8.290 nan 0.000 0.531 11 Y N -1.919 118.270 120.300 -0.186 0.000 2.576 11 Y HA 0.793 5.346 4.550 0.005 0.000 0.346 11 Y C -0.061 175.723 175.900 -0.193 0.000 1.018 11 Y CA -2.730 55.236 58.100 -0.223 0.000 1.050 11 Y CB 0.948 39.352 38.460 -0.094 0.000 1.280 11 Y HN 0.089 nan 8.280 nan 0.000 0.474 12 Y N 1.924 122.338 120.300 0.189 0.000 2.320 12 Y HA 0.648 5.196 4.550 -0.003 0.000 0.324 12 Y C -0.142 175.826 175.900 0.113 0.000 1.190 12 Y CA -0.808 57.348 58.100 0.093 0.000 1.215 12 Y CB 1.377 39.867 38.460 0.050 0.000 1.221 12 Y HN 0.432 nan 8.280 nan 0.000 0.486 13 I N 1.504 122.198 120.570 0.208 0.000 2.533 13 I HA 0.262 4.433 4.170 0.002 0.000 0.290 13 I C -0.799 175.177 176.117 -0.234 0.000 1.056 13 I CA -0.539 60.737 61.300 -0.040 0.000 1.057 13 I CB 2.101 40.049 38.000 -0.086 0.000 1.240 13 I HN 0.460 nan 8.210 nan 0.000 0.423 14 S N 4.481 119.952 115.700 -0.382 0.000 2.451 14 S HA 0.663 5.135 4.470 0.002 0.000 0.301 14 S C -1.124 173.078 174.600 -0.664 0.000 1.116 14 S CA -0.359 57.595 58.200 -0.410 0.000 1.093 14 S CB 0.706 63.764 63.200 -0.237 0.000 1.017 14 S HN 0.303 nan 8.310 nan 0.000 0.482 15 Y N 0.649 120.613 120.300 -0.560 0.000 2.598 15 Y HA 0.747 5.301 4.550 0.006 0.000 0.340 15 Y C 0.151 175.729 175.900 -0.537 0.000 1.038 15 Y CA -1.026 56.713 58.100 -0.602 0.000 1.100 15 Y CB 1.674 39.602 38.460 -0.887 0.000 1.281 15 Y HN 0.684 nan 8.280 nan 0.000 0.488 16 A N 1.755 124.527 122.820 -0.081 0.000 2.422 16 A HA 0.785 5.106 4.320 0.002 0.000 0.302 16 A C -1.505 176.098 177.584 0.032 0.000 1.041 16 A CA -0.655 51.365 52.037 -0.028 0.000 0.708 16 A CB 0.683 19.655 19.000 -0.046 0.000 1.257 16 A HN 0.677 nan 8.150 nan 0.000 0.414 17 I N 2.402 122.974 120.570 0.003 0.000 2.315 17 I HA 0.325 4.496 4.170 0.002 0.000 0.291 17 I C -0.616 175.479 176.117 -0.035 0.000 1.006 17 I CA -0.471 60.800 61.300 -0.048 0.000 1.265 17 I CB 1.120 38.995 38.000 -0.208 0.000 1.387 17 I HN 0.440 nan 8.210 nan 0.000 0.475 18 L N 5.696 126.917 121.223 -0.003 0.000 2.399 18 L HA 0.223 4.564 4.340 0.002 0.000 0.266 18 L C 1.335 178.212 176.870 0.011 0.000 1.114 18 L CA 0.064 54.915 54.840 0.017 0.000 0.804 18 L CB 0.634 42.718 42.059 0.041 0.000 1.146 18 L HN 0.690 nan 8.230 nan 0.000 0.451 19 D N 0.741 121.155 120.400 0.023 0.000 2.200 19 D HA -0.290 4.351 4.640 0.002 0.000 0.192 19 D C 0.827 177.138 176.300 0.020 0.000 1.008 19 D CA 1.921 55.934 54.000 0.021 0.000 0.872 19 D CB -0.710 40.109 40.800 0.032 0.000 0.923 19 D HN 0.675 nan 8.370 nan 0.000 0.447 20 N N -0.023 118.691 118.700 0.023 0.000 2.471 20 N HA -0.074 4.668 4.740 0.002 0.000 0.205 20 N C -0.352 175.172 175.510 0.022 0.000 1.251 20 N CA 0.669 53.733 53.050 0.023 0.000 0.843 20 N CB -0.173 38.329 38.487 0.024 0.000 1.044 20 N HN 0.080 nan 8.380 nan 0.000 0.461 21 S N -1.114 114.596 115.700 0.017 0.000 3.521 21 S HA -0.166 4.306 4.470 0.002 0.000 0.328 21 S C 0.138 174.751 174.600 0.022 0.000 1.165 21 S CA 1.191 59.402 58.200 0.018 0.000 0.941 21 S CB -2.404 60.816 63.200 0.033 0.000 0.951 21 S HN 0.862 nan 8.310 nan 0.000 0.539 22 T N -0.049 114.519 114.554 0.023 0.000 2.837 22 T HA 0.712 5.063 4.350 0.002 0.000 0.285 22 T C 0.030 174.753 174.700 0.039 0.000 0.984 22 T CA -0.944 61.176 62.100 0.032 0.000 1.049 22 T CB 0.996 69.884 68.868 0.034 0.000 0.947 22 T HN 0.192 nan 8.240 nan 0.000 0.472 23 I N 3.581 124.184 120.570 0.056 0.000 2.331 23 I HA 0.401 4.573 4.170 0.002 0.000 0.292 23 I C 0.071 176.252 176.117 0.107 0.000 0.998 23 I CA -1.114 60.239 61.300 0.087 0.000 1.267 23 I CB 0.806 38.863 38.000 0.096 0.000 1.386 23 I HN 0.711 nan 8.210 nan 0.000 0.476 24 I N 5.846 126.483 120.570 0.112 0.000 2.378 24 I HA 0.347 4.518 4.170 0.002 0.000 0.291 24 I C 0.552 176.745 176.117 0.126 0.000 0.992 24 I CA -0.770 60.590 61.300 0.101 0.000 1.154 24 I CB 1.649 39.682 38.000 0.054 0.000 1.315 24 I HN 0.544 nan 8.210 nan 0.000 0.448 25 R N 7.055 127.631 120.500 0.127 0.000 2.347 25 R HA 0.413 4.754 4.340 0.002 0.000 0.304 25 R C -1.020 175.213 176.300 -0.113 0.000 1.072 25 R CA -0.422 55.644 56.100 -0.056 0.000 0.980 25 R CB 0.548 30.838 30.300 -0.017 0.000 0.986 25 R HN 0.595 nan 8.270 nan 0.000 0.448 26 L N 4.480 125.584 121.223 -0.199 0.000 2.349 26 L HA 0.105 4.446 4.340 0.002 0.000 0.275 26 L C 0.678 177.484 176.870 -0.106 0.000 1.115 26 L CA -0.510 54.254 54.840 -0.126 0.000 0.820 26 L CB 1.198 43.176 42.059 -0.136 0.000 1.135 26 L HN 0.729 nan 8.230 nan 0.000 0.445 27 D N 0.824 121.187 120.400 -0.062 0.000 2.183 27 D HA -0.014 4.628 4.640 0.002 0.000 0.205 27 D C 0.524 176.797 176.300 -0.044 0.000 0.962 27 D CA 0.968 54.939 54.000 -0.048 0.000 0.849 27 D CB 0.378 41.161 40.800 -0.029 0.000 0.978 27 D HN 0.568 nan 8.370 nan 0.000 0.488 28 E N 0.763 120.939 120.200 -0.041 0.000 2.280 28 E HA 0.168 4.520 4.350 0.002 0.000 0.264 28 E C -0.528 176.048 176.600 -0.040 0.000 1.064 28 E CA -0.675 55.706 56.400 -0.031 0.000 0.900 28 E CB 1.063 30.752 29.700 -0.019 0.000 1.123 28 E HN -0.079 nan 8.360 nan 0.000 0.418 29 D N 1.344 121.728 120.400 -0.028 0.000 2.488 29 D HA -0.053 4.588 4.640 0.002 0.000 0.238 29 D C -1.428 174.850 176.300 -0.037 0.000 1.138 29 D CA -1.081 52.902 54.000 -0.028 0.000 0.873 29 D CB 0.859 41.650 40.800 -0.014 0.000 1.183 29 D HN 0.070 nan 8.370 nan 0.000 0.458 30 P HA -0.175 nan 4.420 nan 0.000 0.215 30 P C 1.546 178.825 177.300 -0.035 0.000 1.153 30 P CA 1.218 64.285 63.100 -0.055 0.000 0.853 30 P CB 0.119 31.776 31.700 -0.072 0.000 0.788 31 I N -0.165 120.388 120.570 -0.028 0.000 2.202 31 I HA -0.225 3.946 4.170 0.002 0.000 0.242 31 I C 2.656 178.764 176.117 -0.014 0.000 1.091 31 I CA 1.466 62.754 61.300 -0.021 0.000 1.368 31 I CB -0.527 37.462 38.000 -0.018 0.000 1.058 31 I HN -0.085 nan 8.210 nan 0.000 0.410 32 K N 1.776 122.169 120.400 -0.012 0.000 2.103 32 K HA -0.137 4.185 4.320 0.002 0.000 0.207 32 K C 1.973 178.574 176.600 0.002 0.000 1.048 32 K CA 1.778 58.061 56.287 -0.006 0.000 0.930 32 K CB -0.366 32.130 32.500 -0.007 0.000 0.716 32 K HN 0.288 nan 8.250 nan 0.000 0.444 33 A N 0.367 123.185 122.820 -0.003 0.000 1.969 33 A HA -0.031 4.290 4.320 0.002 0.000 0.218 33 A C 2.171 179.777 177.584 0.038 0.000 1.169 33 A CA 1.313 53.356 52.037 0.011 0.000 0.635 33 A CB -0.515 18.479 19.000 -0.011 0.000 0.810 33 A HN 0.322 nan 8.150 nan 0.000 0.445 34 L N -1.361 119.871 121.223 0.015 0.000 2.109 34 L HA -0.131 4.211 4.340 0.002 0.000 0.207 34 L C 2.774 179.676 176.870 0.054 0.000 1.086 34 L CA 1.165 56.019 54.840 0.023 0.000 0.760 34 L CB -0.379 41.670 42.059 -0.016 0.000 0.910 34 L HN 0.401 nan 8.230 nan 0.000 0.437 35 M N -0.983 118.635 119.600 0.030 0.000 2.159 35 M HA -0.213 4.268 4.480 0.002 0.000 0.263 35 M C 2.431 178.755 176.300 0.038 0.000 1.063 35 M CA 1.552 56.867 55.300 0.024 0.000 1.110 35 M CB -0.310 32.293 32.600 0.006 0.000 1.374 35 M HN 0.139 nan 8.290 nan 0.000 0.411 36 R N -0.446 120.082 120.500 0.048 0.000 2.062 36 R HA -0.203 4.138 4.340 0.002 0.000 0.231 36 R C 2.233 178.569 176.300 0.060 0.000 1.136 36 R CA 1.751 57.876 56.100 0.041 0.000 0.948 36 R CB -0.500 29.822 30.300 0.037 0.000 0.845 36 R HN 0.319 nan 8.270 nan 0.000 0.430 37 Y N 0.787 121.079 120.300 -0.013 0.000 2.207 37 Y HA -0.217 4.334 4.550 0.001 0.000 0.287 37 Y C 2.578 178.474 175.900 -0.007 0.000 1.156 37 Y CA 2.022 60.118 58.100 -0.007 0.000 1.182 37 Y CB -0.320 38.137 38.460 -0.005 0.000 0.979 37 Y HN 0.126 nan 8.280 nan 0.000 0.521 38 S N -0.657 115.151 115.700 0.181 0.000 2.469 38 S HA -0.166 4.306 4.470 0.002 0.000 0.238 38 S C 1.729 176.341 174.600 0.021 0.000 0.998 38 S CA 1.621 59.883 58.200 0.103 0.000 0.957 38 S CB -0.220 63.019 63.200 0.065 0.000 0.764 38 S HN 0.679 nan 8.310 nan 0.000 0.514 39 E N 0.709 120.902 120.200 -0.011 0.000 2.110 39 E HA 0.062 4.413 4.350 0.002 0.000 0.193 39 E C 1.215 177.772 176.600 -0.071 0.000 0.950 39 E CA 0.842 57.221 56.400 -0.034 0.000 0.840 39 E CB 0.115 29.800 29.700 -0.025 0.000 0.809 39 E HN 0.659 nan 8.360 nan 0.000 0.465 40 N N -0.708 117.924 118.700 -0.112 0.000 2.116 40 N HA 0.056 4.797 4.740 0.002 0.000 0.230 40 N C -0.541 174.822 175.510 -0.245 0.000 1.326 40 N CA 0.128 53.096 53.050 -0.138 0.000 0.867 40 N CB 0.502 38.936 38.487 -0.089 0.000 1.174 40 N HN -0.046 nan 8.380 nan 0.000 0.506 41 K N 0.025 120.163 120.400 -0.436 0.000 3.281 41 K HA -0.222 4.100 4.320 0.002 0.000 0.295 41 K C -0.523 175.799 176.600 -0.465 0.000 1.233 41 K CA 0.847 56.580 56.287 -0.924 0.000 0.866 41 K CB -1.480 30.502 32.500 -0.864 0.000 1.265 41 K HN 0.552 nan 8.250 nan 0.000 0.482 42 E N 1.159 121.239 120.200 -0.200 0.000 2.313 42 E HA 0.290 4.641 4.350 0.002 0.000 0.276 42 E C -0.798 175.826 176.600 0.041 0.000 1.031 42 E CA -0.454 55.912 56.400 -0.058 0.000 0.857 42 E CB 1.007 30.683 29.700 -0.041 0.000 1.040 42 E HN 0.067 nan 8.360 nan 0.000 0.408 43 V N 6.076 126.029 119.914 0.065 0.000 2.483 43 V HA 0.280 4.401 4.120 0.002 0.000 0.297 43 V C -0.299 175.819 176.094 0.040 0.000 1.027 43 V CA -0.718 61.633 62.300 0.085 0.000 0.855 43 V CB 1.433 33.328 31.823 0.119 0.000 0.995 43 V HN 0.619 nan 8.190 nan 0.000 0.424 44 L N 5.140 126.378 121.223 0.024 0.000 2.257 44 L HA 0.911 5.252 4.340 0.002 0.000 0.290 44 L C 0.718 177.588 176.870 -0.001 0.000 1.044 44 L CA 0.268 55.113 54.840 0.008 0.000 0.810 44 L CB 1.147 43.206 42.059 0.001 0.000 1.193 44 L HN 0.909 nan 8.230 nan 0.000 0.425 45 G N 2.429 111.231 108.800 0.002 0.000 2.317 45 G HA2 0.181 4.142 3.960 0.002 0.000 0.293 45 G HA3 0.181 4.142 3.960 0.002 0.000 0.293 45 G C -2.214 172.693 174.900 0.012 0.000 1.287 45 G CA -0.720 44.379 45.100 -0.003 0.000 0.850 45 G HN 0.330 nan 8.290 nan 0.000 0.515 46 D N 0.095 120.506 120.400 0.018 0.000 2.350 46 D HA 0.462 5.103 4.640 0.002 0.000 0.245 46 D C 0.145 176.476 176.300 0.053 0.000 1.036 46 D CA -0.542 53.477 54.000 0.032 0.000 0.848 46 D CB 2.409 43.228 40.800 0.032 0.000 1.307 46 D HN 0.525 nan 8.370 nan 0.000 0.469 47 R N 1.179 121.710 120.500 0.051 0.000 2.489 47 R HA 0.285 4.626 4.340 0.002 0.000 0.287 47 R C -0.434 175.909 176.300 0.072 0.000 1.053 47 R CA -0.292 55.844 56.100 0.061 0.000 1.036 47 R CB 0.320 30.648 30.300 0.047 0.000 0.966 47 R HN 0.307 nan 8.270 nan 0.000 0.432 48 V N 0.977 120.946 119.914 0.092 0.000 2.715 48 V HA 0.669 4.791 4.120 0.002 0.000 0.310 48 V C -0.102 176.031 176.094 0.065 0.000 1.054 48 V CA -0.748 61.609 62.300 0.095 0.000 0.928 48 V CB 1.727 33.645 31.823 0.157 0.000 1.007 48 V HN 0.917 nan 8.190 nan 0.000 0.437 49 T N -0.604 113.982 114.554 0.053 0.000 2.932 49 T HA 0.784 5.135 4.350 0.002 0.000 0.289 49 T C 0.928 175.647 174.700 0.032 0.000 1.039 49 T CA 0.029 62.152 62.100 0.038 0.000 1.024 49 T CB 1.266 70.154 68.868 0.033 0.000 1.090 49 T HN 2.525 nan 8.240 nan 0.000 0.496 50 G N 0.668 109.481 108.800 0.021 0.000 2.175 50 G HA2 -0.173 3.789 3.960 0.002 0.000 0.244 50 G HA3 -0.173 3.789 3.960 0.002 0.000 0.244 50 G C 0.038 174.938 174.900 0.001 0.000 0.982 50 G CA -0.069 45.041 45.100 0.017 0.000 0.641 50 G HN 0.794 nan 8.290 nan 0.000 0.527 51 I N 1.999 122.556 120.570 -0.021 0.000 2.291 51 I HA 0.296 4.468 4.170 0.002 0.000 0.290 51 I C -0.317 175.794 176.117 -0.010 0.000 1.050 51 I CA -1.044 60.217 61.300 -0.066 0.000 1.245 51 I CB 1.162 39.010 38.000 -0.253 0.000 1.405 51 I HN -0.008 nan 8.210 nan 0.000 0.478 52 D N 5.906 126.303 120.400 -0.005 0.000 2.563 52 D HA -0.039 4.602 4.640 0.002 0.000 0.222 52 D C 1.133 177.420 176.300 -0.022 0.000 1.145 52 D CA -0.328 53.671 54.000 -0.003 0.000 1.001 52 D CB 0.146 40.934 40.800 -0.020 0.000 1.049 52 D HN 0.439 nan 8.370 nan 0.000 0.515 53 Y N 2.785 122.991 120.300 -0.156 0.000 2.102 53 Y HA -0.322 4.229 4.550 0.002 0.000 0.280 53 Y C 1.773 177.529 175.900 -0.239 0.000 1.178 53 Y CA 1.924 59.834 58.100 -0.317 0.000 1.146 53 Y CB 0.124 38.383 38.460 -0.336 0.000 0.968 53 Y HN 0.306 nan 8.280 nan 0.000 0.504 54 Q N -0.302 119.313 119.800 -0.309 0.000 2.124 54 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 54 Q C 2.492 178.338 176.000 -0.258 0.000 0.977 54 Q CA 1.688 57.281 55.803 -0.350 0.000 0.850 54 Q CB -0.550 28.094 28.738 -0.157 0.000 0.901 54 Q HN 0.498 nan 8.270 nan 0.000 0.429 55 S N 0.919 116.517 115.700 -0.169 0.000 2.387 55 S HA 0.001 4.472 4.470 0.002 0.000 0.226 55 S C 2.096 176.622 174.600 -0.123 0.000 1.026 55 S CA 0.451 58.574 58.200 -0.127 0.000 0.972 55 S CB -0.134 63.017 63.200 -0.082 0.000 0.814 55 S HN 0.263 nan 8.310 nan 0.000 0.477 56 L N 1.183 122.331 121.223 -0.126 0.000 2.042 56 L HA -0.146 4.195 4.340 0.002 0.000 0.210 56 L C 2.215 179.095 176.870 0.017 0.000 1.076 56 L CA 1.141 55.952 54.840 -0.048 0.000 0.749 56 L CB -0.599 41.418 42.059 -0.070 0.000 0.893 56 L HN 0.316 nan 8.230 nan 0.000 0.432 57 L N -0.562 120.554 121.223 -0.178 0.000 2.017 57 L HA -0.253 4.088 4.340 0.002 0.000 0.208 57 L C 2.639 179.604 176.870 0.158 0.000 1.073 57 L CA 1.536 56.324 54.840 -0.087 0.000 0.745 57 L CB -0.421 41.400 42.059 -0.397 0.000 0.894 57 L HN 0.228 nan 8.230 nan 0.000 0.432 58 K N -0.873 119.488 120.400 -0.066 0.000 2.098 58 K HA 0.008 4.329 4.320 0.002 0.000 0.203 58 K C 1.911 178.247 176.600 -0.440 0.000 1.051 58 K CA 1.296 57.485 56.287 -0.163 0.000 0.957 58 K CB 0.145 32.552 32.500 -0.155 0.000 0.738 58 K HN 0.130 nan 8.250 nan 0.000 0.447 59 S N -0.267 115.217 115.700 -0.361 0.000 2.539 59 S HA 0.125 4.596 4.470 0.002 0.000 0.221 59 S C 0.022 174.408 174.600 -0.357 0.000 0.987 59 S CA -0.253 57.675 58.200 -0.452 0.000 0.929 59 S CB 0.132 63.202 63.200 -0.218 0.000 0.832 59 S HN 0.245 nan 8.310 nan 0.000 0.492 60 F N 0.373 120.310 119.950 -0.021 0.000 2.578 60 F HA -0.268 4.260 4.527 0.003 0.000 0.656 60 F C 0.557 176.361 175.800 0.007 0.000 0.490 60 F CA 1.375 59.372 58.000 -0.005 0.000 0.743 60 F CB -1.153 37.816 39.000 -0.051 0.000 1.626 60 F HN 0.349 nan 8.300 nan 0.000 0.260 61 Q N 0.565 120.456 119.800 0.153 0.000 2.353 61 Q HA 0.760 5.102 4.340 0.002 0.000 0.268 61 Q C -1.200 174.821 176.000 0.035 0.000 1.045 61 Q CA -0.578 55.279 55.803 0.090 0.000 0.811 61 Q CB 2.037 30.822 28.738 0.078 0.000 1.305 61 Q HN 0.357 nan 8.270 nan 0.000 0.447 62 I N 3.646 124.237 120.570 0.035 0.000 2.569 62 I HA 0.345 4.517 4.170 0.002 0.000 0.290 62 I C 0.035 176.164 176.117 0.020 0.000 1.088 62 I CA -0.625 60.684 61.300 0.015 0.000 1.047 62 I CB 1.950 39.955 38.000 0.008 0.000 1.237 62 I HN 0.959 nan 8.210 nan 0.000 0.421 63 N N 3.230 121.937 118.700 0.012 0.000 1.276 63 N HA -0.322 4.419 4.740 0.002 0.000 0.137 63 N C 0.102 175.621 175.510 0.014 0.000 0.642 63 N CA 2.069 55.127 53.050 0.013 0.000 0.986 63 N CB -0.595 37.903 38.487 0.018 0.000 1.277 63 N HN 0.913 nan 8.380 nan 0.000 0.495 64 D N 1.066 121.476 120.400 0.015 0.000 2.402 64 D HA 0.193 4.834 4.640 0.002 0.000 0.216 64 D C 0.051 176.351 176.300 0.000 0.000 1.128 64 D CA -0.109 53.892 54.000 0.002 0.000 0.833 64 D CB -0.645 40.152 40.800 -0.005 0.000 0.971 64 D HN 0.679 nan 8.370 nan 0.000 0.503 65 I N -2.707 117.882 120.570 0.031 0.000 2.404 65 I HA 0.601 4.773 4.170 0.002 0.000 0.293 65 I C -0.511 175.654 176.117 0.080 0.000 0.992 65 I CA -1.171 60.165 61.300 0.060 0.000 1.149 65 I CB 2.070 40.135 38.000 0.108 0.000 1.315 65 I HN -0.281 nan 8.210 nan 0.000 0.446 66 R N 6.261 126.817 120.500 0.092 0.000 2.513 66 R HA 0.550 4.891 4.340 0.002 0.000 0.301 66 R C -1.010 175.382 176.300 0.153 0.000 0.968 66 R CA -0.810 55.357 56.100 0.112 0.000 0.872 66 R CB 2.036 32.381 30.300 0.076 0.000 1.177 66 R HN 0.927 nan 8.270 nan 0.000 0.444 67 I N 2.926 123.605 120.570 0.182 0.000 2.836 67 I HA 0.063 4.235 4.170 0.002 0.000 0.285 67 I C -0.037 176.150 176.117 0.118 0.000 1.174 67 I CA 1.041 62.464 61.300 0.206 0.000 1.405 67 I CB 1.176 39.310 38.000 0.224 0.000 1.385 67 I HN 0.829 nan 8.210 nan 0.000 0.594 68 T N 5.291 119.905 114.554 0.100 0.000 2.606 68 T HA 0.277 4.628 4.350 0.002 0.000 0.289 68 T C -0.998 173.647 174.700 -0.093 0.000 1.113 68 T CA -0.770 61.332 62.100 0.003 0.000 1.106 68 T CB 0.802 69.706 68.868 0.061 0.000 1.611 68 T HN 0.549 nan 8.240 nan 0.000 0.471 69 K N 2.450 122.726 120.400 -0.207 0.000 2.491 69 K HA 0.119 4.440 4.320 0.002 0.000 0.279 69 K C -1.601 174.870 176.600 -0.216 0.000 1.026 69 K CA -0.928 55.115 56.287 -0.406 0.000 1.070 69 K CB 0.767 33.038 32.500 -0.381 0.000 0.887 69 K HN 0.349 nan 8.250 nan 0.000 0.481 70 P HA -0.128 nan 4.420 nan 0.000 0.220 70 P C 0.197 177.495 177.300 -0.003 0.000 1.148 70 P CA 1.354 64.457 63.100 0.006 0.000 0.803 70 P CB -0.138 31.622 31.700 0.100 0.000 0.782 71 I N -5.460 115.158 120.570 0.080 0.000 3.191 71 I HA 0.526 4.697 4.170 0.002 0.000 0.313 71 I C -1.420 174.750 176.117 0.088 0.000 1.193 71 I CA -1.311 60.012 61.300 0.038 0.000 0.968 71 I CB 2.122 40.158 38.000 0.060 0.000 1.262 71 I HN -0.457 nan 8.210 nan 0.000 0.456 72 D N 4.273 124.680 120.400 0.011 0.000 2.456 72 D HA 0.324 4.965 4.640 0.002 0.000 0.219 72 D C -2.406 173.920 176.300 0.043 0.000 1.126 72 D CA -0.862 53.166 54.000 0.045 0.000 0.890 72 D CB 1.042 41.848 40.800 0.011 0.000 1.025 72 D HN 0.366 nan 8.370 nan 0.000 0.511 73 P HA 0.185 nan 4.420 nan 0.000 0.276 73 P C -2.152 175.141 177.300 -0.012 0.000 1.253 73 P CA -1.348 61.726 63.100 -0.044 0.000 0.766 73 P CB 1.288 32.871 31.700 -0.194 0.000 0.845 74 P HA -0.054 nan 4.420 nan 0.000 0.218 74 P C -0.004 177.345 177.300 0.081 0.000 1.149 74 P CA 1.487 64.617 63.100 0.050 0.000 0.817 74 P CB 0.404 32.138 31.700 0.057 0.000 0.785 75 E N -1.580 118.663 120.200 0.072 0.000 2.331 75 E HA 0.438 4.789 4.350 0.002 0.000 0.275 75 E C -1.527 175.039 176.600 -0.057 0.000 0.895 75 E CA -0.838 55.616 56.400 0.091 0.000 0.753 75 E CB 2.813 32.748 29.700 0.391 0.000 1.216 75 E HN -0.381 nan 8.360 nan 0.000 0.434 76 V N 2.389 122.082 119.914 -0.369 0.000 2.444 76 V HA 0.439 4.561 4.120 0.002 0.000 0.294 76 V C -1.215 174.518 176.094 -0.602 0.000 1.022 76 V CA -0.787 61.282 62.300 -0.385 0.000 0.850 76 V CB 0.700 32.278 31.823 -0.408 0.000 0.992 76 V HN 0.602 nan 8.190 nan 0.000 0.426 77 W N 2.270 123.317 121.300 -0.422 0.000 2.666 77 W HA 0.779 5.439 4.660 -0.000 0.000 0.334 77 W C 0.517 176.704 176.519 -0.553 0.000 1.051 77 W CA -0.400 56.675 57.345 -0.450 0.000 1.224 77 W CB 2.155 31.464 29.460 -0.251 0.000 1.405 77 W HN 0.745 nan 8.180 nan 0.000 0.513 78 G N 0.384 108.704 108.800 -0.800 0.000 2.509 78 G HA2 0.554 4.515 3.960 0.002 0.000 0.328 78 G HA3 0.554 4.515 3.960 0.002 0.000 0.328 78 G C -1.272 173.295 174.900 -0.555 0.000 1.194 78 G CA -0.755 43.755 45.100 -0.984 0.000 0.967 78 G HN 0.338 nan 8.290 nan 0.000 0.488 79 S N -0.749 114.919 115.700 -0.054 0.000 2.737 79 S HA 0.617 5.089 4.470 0.002 0.000 0.269 79 S C 0.164 174.938 174.600 0.289 0.000 1.150 79 S CA -0.121 58.180 58.200 0.169 0.000 1.077 79 S CB 0.424 63.672 63.200 0.080 0.000 1.075 79 S HN 1.152 nan 8.310 nan 0.000 0.476 80 G N 2.397 111.425 108.800 0.380 0.000 2.477 80 G HA2 0.613 4.574 3.960 0.002 0.000 0.304 80 G HA3 0.613 4.574 3.960 0.002 0.000 0.304 80 G C -0.120 174.925 174.900 0.241 0.000 1.175 80 G CA -0.864 44.417 45.100 0.302 0.000 0.907 80 G HN 1.146 nan 8.290 nan 0.000 0.509 81 I N -0.387 120.333 120.570 0.250 0.000 7.316 81 I HA -0.267 3.904 4.170 0.002 0.000 0.126 81 I C 1.294 177.562 176.117 0.252 0.000 1.806 81 I CA 1.018 62.482 61.300 0.274 0.000 2.125 81 I CB -1.813 36.368 38.000 0.301 0.000 3.572 81 I HN 0.516 nan 8.210 nan 0.000 0.196 82 S N -0.167 115.682 115.700 0.248 0.000 2.632 82 S HA 0.346 4.817 4.470 0.002 0.000 0.237 82 S C 0.207 174.815 174.600 0.013 0.000 1.037 82 S CA -0.336 57.921 58.200 0.095 0.000 1.009 82 S CB 0.286 63.497 63.200 0.018 0.000 0.974 82 S HN 0.453 nan 8.310 nan 0.000 0.544 83 Y N 2.855 123.265 120.300 0.183 0.000 2.488 83 Y HA 0.418 4.969 4.550 0.002 0.000 0.325 83 Y C 1.730 177.793 175.900 0.272 0.000 1.204 83 Y CA -0.993 57.216 58.100 0.181 0.000 1.229 83 Y CB 0.943 39.479 38.460 0.126 0.000 1.274 83 Y HN 0.139 nan 8.280 nan 0.000 0.493 84 E N 0.554 120.993 120.200 0.398 0.000 2.106 84 E HA -0.055 4.297 4.350 0.002 0.000 0.192 84 E C -0.181 176.448 176.600 0.049 0.000 0.984 84 E CA 1.307 57.916 56.400 0.348 0.000 0.806 84 E CB 0.059 29.913 29.700 0.255 0.000 0.750 84 E HN 0.658 nan 8.360 nan 0.000 0.458 96 A N 4.235 127.098 122.820 0.070 0.000 2.320 96 A HA 0.842 5.164 4.320 0.002 0.000 0.287 96 A C 0.019 177.612 177.584 0.016 0.000 1.181 96 A CA -0.365 51.684 52.037 0.020 0.000 0.831 96 A CB 0.524 19.510 19.000 -0.022 0.000 1.102 96 A HN 0.912 nan 8.150 nan 0.000 0.513 97 K N 3.072 123.474 120.400 0.004 0.000 2.501 97 K HA 0.572 4.893 4.320 0.002 0.000 0.252 97 K C -1.513 175.084 176.600 -0.004 0.000 0.934 97 K CA -0.694 55.597 56.287 0.007 0.000 0.797 97 K CB 1.656 34.170 32.500 0.023 0.000 1.270 97 K HN 0.399 nan 8.250 nan 0.000 0.431 98 I N 3.925 124.493 120.570 -0.005 0.000 2.312 98 I HA 0.089 4.260 4.170 0.002 0.000 0.290 98 I C 0.245 176.364 176.117 0.004 0.000 1.008 98 I CA -0.855 60.442 61.300 -0.005 0.000 1.226 98 I CB 0.701 38.696 38.000 -0.010 0.000 1.371 98 I HN 0.596 nan 8.210 nan 0.000 0.468 99 L N 7.230 128.455 121.223 0.003 0.000 3.954 99 L HA -0.290 4.051 4.340 0.002 0.000 0.462 99 L C 1.413 178.289 176.870 0.010 0.000 1.195 99 L CA 1.489 56.333 54.840 0.006 0.000 0.739 99 L CB -2.504 39.559 42.059 0.007 0.000 1.599 99 L HN 1.112 nan 8.230 nan 0.000 0.838 100 G N -1.349 107.458 108.800 0.012 0.000 2.358 100 G HA2 -0.320 3.642 3.960 0.002 0.000 0.224 100 G HA3 -0.320 3.642 3.960 0.002 0.000 0.224 100 G C 0.607 175.519 174.900 0.021 0.000 1.073 100 G CA 0.311 45.420 45.100 0.015 0.000 0.635 100 G HN 0.465 nan 8.290 nan 0.000 0.509 101 K N 1.467 121.881 120.400 0.023 0.000 2.205 101 K HA 0.542 4.863 4.320 0.002 0.000 0.279 101 K C 0.410 177.032 176.600 0.036 0.000 1.027 101 K CA 0.203 56.509 56.287 0.032 0.000 0.932 101 K CB 1.323 33.844 32.500 0.035 0.000 1.032 101 K HN 0.122 nan 8.250 nan 0.000 0.466 102 T N 2.228 116.816 114.554 0.056 0.000 2.930 102 T HA 0.066 4.417 4.350 0.002 0.000 0.306 102 T C 1.747 176.481 174.700 0.056 0.000 1.045 102 T CA -0.349 61.800 62.100 0.080 0.000 1.134 102 T CB 0.215 69.170 68.868 0.145 0.000 0.961 102 T HN 0.577 nan 8.240 nan 0.000 0.545 103 I N 2.408 122.964 120.570 -0.024 0.000 2.315 103 I HA -0.185 3.987 4.170 0.002 0.000 0.251 103 I C 1.461 177.484 176.117 -0.157 0.000 1.125 103 I CA 1.556 62.767 61.300 -0.148 0.000 1.392 103 I CB -0.679 37.141 38.000 -0.299 0.000 1.065 103 I HN 0.661 nan 8.210 nan 0.000 0.424 104 Y N 2.170 122.489 120.300 0.032 0.000 2.200 104 Y HA -0.178 4.373 4.550 0.002 0.000 0.290 104 Y C 2.857 178.803 175.900 0.078 0.000 1.137 104 Y CA 1.791 59.919 58.100 0.048 0.000 1.163 104 Y CB -0.522 37.958 38.460 0.033 0.000 0.988 104 Y HN 0.419 nan 8.280 nan 0.000 0.518 105 E N 0.420 120.743 120.200 0.205 0.000 2.285 105 E HA -0.132 4.219 4.350 0.002 0.000 0.194 105 E C 1.959 178.661 176.600 0.170 0.000 0.997 105 E CA 0.712 57.209 56.400 0.162 0.000 0.845 105 E CB -0.197 29.553 29.700 0.083 0.000 0.782 105 E HN 0.364 nan 8.360 nan 0.000 0.491 106 K N 0.957 121.421 120.400 0.106 0.000 2.057 106 K HA -0.060 4.261 4.320 0.002 0.000 0.206 106 K C 2.062 178.705 176.600 0.071 0.000 1.050 106 K CA 1.131 57.462 56.287 0.072 0.000 0.935 106 K CB 0.139 32.656 32.500 0.028 0.000 0.715 106 K HN 0.043 nan 8.250 nan 0.000 0.439 107 V N 0.700 120.656 119.914 0.071 0.000 2.515 107 V HA -0.235 3.887 4.120 0.002 0.000 0.250 107 V C 1.940 178.087 176.094 0.089 0.000 1.058 107 V CA 1.510 63.842 62.300 0.053 0.000 1.064 107 V CB -0.574 31.274 31.823 0.042 0.000 0.675 107 V HN 0.356 nan 8.190 nan 0.000 0.461 108 Y N 1.104 121.428 120.300 0.040 0.000 2.207 108 Y HA -0.249 4.303 4.550 0.002 0.000 0.287 108 Y C 2.276 178.190 175.900 0.023 0.000 1.156 108 Y CA 2.097 60.223 58.100 0.045 0.000 1.182 108 Y CB 0.064 38.564 38.460 0.066 0.000 0.979 108 Y HN 0.307 nan 8.280 nan 0.000 0.521 109 D N -0.049 120.394 120.400 0.073 0.000 2.355 109 D HA 0.164 4.805 4.640 0.002 0.000 0.206 109 D C 0.785 177.063 176.300 -0.038 0.000 1.010 109 D CA 0.711 54.711 54.000 -0.002 0.000 0.875 109 D CB -0.137 40.718 40.800 0.092 0.000 0.966 109 D HN 0.288 nan 8.370 nan 0.000 0.512 110 A N 0.889 123.693 122.820 -0.027 0.000 2.366 110 A HA 0.228 4.550 4.320 0.002 0.000 0.249 110 A C 1.837 179.378 177.584 -0.071 0.000 1.084 110 A CA -0.115 51.900 52.037 -0.037 0.000 0.794 110 A CB 0.604 19.587 19.000 -0.029 0.000 1.034 110 A HN 0.018 nan 8.150 nan 0.000 0.491 111 V N -0.219 119.664 119.914 -0.053 0.000 2.358 111 V HA -0.052 4.069 4.120 0.002 0.000 0.246 111 V C 1.233 177.231 176.094 -0.161 0.000 1.047 111 V CA 1.849 64.117 62.300 -0.052 0.000 1.035 111 V CB -0.918 30.918 31.823 0.021 0.000 0.658 111 V HN 0.753 nan 8.190 nan 0.000 0.452 112 R N 2.863 123.245 120.500 -0.196 0.000 2.216 112 R HA 0.350 4.691 4.340 0.002 0.000 0.332 112 R C -2.359 173.720 176.300 -0.369 0.000 1.056 112 R CA -1.774 54.071 56.100 -0.424 0.000 0.901 112 R CB 0.862 31.056 30.300 -0.178 0.000 1.039 112 R HN 0.404 nan 8.270 nan 0.000 0.456 113 P HA 0.037 nan 4.420 nan 0.000 0.274 113 P C -1.047 176.181 177.300 -0.121 0.000 1.256 113 P CA -0.326 62.625 63.100 -0.248 0.000 0.795 113 P CB 0.693 32.247 31.700 -0.243 0.000 1.038 114 E N 0.514 120.718 120.200 0.007 0.000 2.283 114 E HA 0.341 4.693 4.350 0.002 0.000 0.278 114 E C -0.837 175.870 176.600 0.177 0.000 1.027 114 E CA -0.416 56.048 56.400 0.106 0.000 0.843 114 E CB 0.339 30.134 29.700 0.158 0.000 1.062 114 E HN 0.240 nan 8.360 nan 0.000 0.401 115 I N 5.847 126.560 120.570 0.238 0.000 2.534 115 I HA 0.330 4.502 4.170 0.002 0.000 0.288 115 I C -0.744 175.651 176.117 0.464 0.000 1.077 115 I CA -0.640 60.832 61.300 0.286 0.000 1.051 115 I CB 1.090 39.211 38.000 0.202 0.000 1.234 115 I HN 0.476 nan 8.210 nan 0.000 0.425 116 F N 4.484 124.625 119.950 0.318 0.000 2.599 116 F HA 0.619 5.147 4.527 0.003 0.000 0.311 116 F C -1.195 174.662 175.800 0.096 0.000 1.076 116 F CA -1.332 56.808 58.000 0.234 0.000 0.937 116 F CB 1.476 40.542 39.000 0.110 0.000 1.282 116 F HN 0.239 nan 8.300 nan 0.000 0.460 117 F N 3.575 123.317 119.950 -0.346 0.000 2.472 117 F HA 0.342 4.869 4.527 0.000 0.000 0.364 117 F C 0.994 176.573 175.800 -0.369 0.000 1.090 117 F CA -0.068 57.369 58.000 -0.938 0.000 1.188 117 F CB 1.111 39.518 39.000 -0.989 0.000 1.105 117 F HN 0.760 nan 8.300 nan 0.000 0.536 118 K N 5.018 124.865 120.400 -0.921 0.000 2.108 118 K HA 0.526 4.848 4.320 0.002 0.000 0.204 118 K C -0.588 175.685 176.600 -0.545 0.000 1.036 118 K CA 1.049 57.045 56.287 -0.485 0.000 0.965 118 K CB 0.201 32.442 32.500 -0.433 0.000 0.804 118 K HN 0.625 nan 8.250 nan 0.000 0.454 119 A N -0.416 121.890 122.820 -0.857 0.000 2.612 119 A HA 0.531 4.853 4.320 0.002 0.000 0.293 119 A C -0.905 176.397 177.584 -0.471 0.000 1.075 119 A CA -0.430 51.302 52.037 -0.509 0.000 0.680 119 A CB 0.813 19.644 19.000 -0.282 0.000 1.279 119 A HN 0.307 nan 8.150 nan 0.000 0.411 120 T N -0.580 113.905 114.554 -0.115 0.000 2.902 120 T HA 0.619 4.970 4.350 0.002 0.000 0.280 120 T C -1.725 172.972 174.700 -0.005 0.000 0.992 120 T CA -1.409 60.700 62.100 0.014 0.000 1.015 120 T CB 1.231 70.166 68.868 0.113 0.000 1.044 120 T HN 0.350 nan 8.240 nan 0.000 0.520 121 P HA -0.158 nan 4.420 nan 0.000 0.216 121 P C 1.231 178.568 177.300 0.062 0.000 1.150 121 P CA 1.247 64.379 63.100 0.053 0.000 0.837 121 P CB -0.121 31.616 31.700 0.062 0.000 0.786 122 N N 0.127 118.859 118.700 0.053 0.000 2.512 122 N HA -0.109 4.632 4.740 0.002 0.000 0.183 122 N C 1.502 177.032 175.510 0.033 0.000 1.073 122 N CA 0.525 53.605 53.050 0.050 0.000 0.911 122 N CB -0.509 38.009 38.487 0.051 0.000 0.964 122 N HN 0.199 nan 8.380 nan 0.000 0.447 123 R N -0.428 120.082 120.500 0.017 0.000 2.317 123 R HA 0.231 4.572 4.340 0.002 0.000 0.208 123 R C -0.013 176.270 176.300 -0.029 0.000 0.914 123 R CA -0.113 55.977 56.100 -0.016 0.000 1.060 123 R CB 0.252 30.526 30.300 -0.044 0.000 1.015 123 R HN 0.173 nan 8.270 nan 0.000 0.498 124 C N 1.025 120.337 119.300 0.019 0.000 2.364 124 C HA 0.586 5.047 4.460 0.002 0.000 0.356 124 C C 0.619 175.623 174.990 0.023 0.000 1.201 124 C CA -0.948 58.108 59.018 0.063 0.000 2.227 124 C CB 1.335 29.210 27.740 0.225 0.000 2.387 124 C HN 0.195 nan 8.230 nan 0.000 0.546 125 V N 0.511 120.413 119.914 -0.019 0.000 3.155 125 V HA 1.082 5.203 4.120 0.002 0.000 0.313 125 V C -0.012 175.958 176.094 -0.207 0.000 1.162 125 V CA -0.140 62.106 62.300 -0.090 0.000 1.048 125 V CB 1.377 33.157 31.823 -0.071 0.000 1.092 125 V HN 1.063 nan 8.190 nan 0.000 0.447 126 G N -1.170 107.490 108.800 -0.232 0.000 3.140 126 G HA2 0.497 4.458 3.960 0.002 0.000 0.271 126 G HA3 0.497 4.458 3.960 0.002 0.000 0.271 126 G C -1.135 173.639 174.900 -0.211 0.000 1.370 126 G CA -0.971 43.951 45.100 -0.297 0.000 1.014 126 G HN 1.223 nan 8.290 nan 0.000 0.541 127 H N -0.639 118.263 119.070 -0.280 0.000 3.157 127 H HA 0.329 4.886 4.556 0.001 0.000 0.299 127 H C 1.507 176.483 175.328 -0.587 0.000 0.961 127 H CA 1.880 57.733 56.048 -0.326 0.000 1.428 127 H CB 0.164 29.800 29.762 -0.209 0.000 1.459 127 H HN 1.313 nan 8.280 nan 0.000 0.566 128 G N 3.453 111.524 108.800 -1.215 0.000 2.176 128 G HA2 -0.240 3.721 3.960 0.002 0.000 0.253 128 G HA3 -0.240 3.721 3.960 0.002 0.000 0.253 128 G C 0.101 174.603 174.900 -0.663 0.000 0.979 128 G CA 0.325 44.436 45.100 -1.648 0.000 0.641 128 G HN 0.660 nan 8.290 nan 0.000 0.530 129 E N -0.234 119.726 120.200 -0.401 0.000 2.249 129 E HA 0.703 5.054 4.350 0.002 0.000 0.263 129 E C 0.255 176.768 176.600 -0.145 0.000 0.950 129 E CA -0.406 55.871 56.400 -0.206 0.000 0.827 129 E CB 1.594 31.204 29.700 -0.151 0.000 1.220 129 E HN 0.616 nan 8.360 nan 0.000 0.411 130 A N 2.251 125.022 122.820 -0.081 0.000 2.309 130 A HA 0.375 4.697 4.320 0.002 0.000 0.290 130 A C 0.322 177.891 177.584 -0.025 0.000 1.206 130 A CA -0.528 51.482 52.037 -0.045 0.000 0.850 130 A CB -0.510 18.478 19.000 -0.021 0.000 1.118 130 A HN 0.605 nan 8.150 nan 0.000 0.523 131 I N 0.220 120.780 120.570 -0.017 0.000 3.004 131 I HA 0.622 4.793 4.170 0.002 0.000 0.287 131 I C 0.339 176.486 176.117 0.050 0.000 1.144 131 I CA -0.432 60.876 61.300 0.013 0.000 1.353 131 I CB 1.058 39.066 38.000 0.014 0.000 1.417 131 I HN 0.579 nan 8.210 nan 0.000 0.602 132 A N 4.243 127.131 122.820 0.113 0.000 2.423 132 A HA 0.774 5.095 4.320 0.002 0.000 0.304 132 A C -0.829 176.870 177.584 0.192 0.000 1.104 132 A CA -0.631 51.492 52.037 0.144 0.000 0.757 132 A CB 1.799 20.898 19.000 0.165 0.000 1.313 132 A HN 0.562 nan 8.150 nan 0.000 0.423 133 V N 2.166 122.121 119.914 0.068 0.000 2.417 133 V HA 0.337 4.458 4.120 0.002 0.000 0.291 133 V C 0.439 176.447 176.094 -0.144 0.000 1.024 133 V CA -0.683 61.604 62.300 -0.022 0.000 0.861 133 V CB 1.437 33.252 31.823 -0.013 0.000 0.985 133 V HN 0.954 nan 8.190 nan 0.000 0.436 134 R N 2.395 122.673 120.500 -0.369 0.000 2.638 134 R HA -0.009 4.332 4.340 0.002 0.000 0.268 134 R C 1.627 177.814 176.300 -0.189 0.000 1.006 134 R CA 0.626 56.492 56.100 -0.389 0.000 1.088 134 R CB 0.404 30.392 30.300 -0.520 0.000 0.950 134 R HN 0.968 nan 8.270 nan 0.000 0.419 135 S N 0.856 116.473 115.700 -0.138 0.000 2.440 135 S HA -0.158 4.313 4.470 0.002 0.000 0.238 135 S C 0.829 175.382 174.600 -0.078 0.000 1.010 135 S CA 1.453 59.602 58.200 -0.084 0.000 0.972 135 S CB -0.080 63.082 63.200 -0.063 0.000 0.774 135 S HN 0.785 nan 8.310 nan 0.000 0.501 136 D N 0.389 120.727 120.400 -0.102 0.000 2.593 136 D HA 0.300 4.941 4.640 0.002 0.000 0.241 136 D C -0.205 176.046 176.300 -0.081 0.000 1.257 136 D CA -0.372 53.577 54.000 -0.084 0.000 0.828 136 D CB -0.025 40.719 40.800 -0.093 0.000 1.049 136 D HN 0.243 nan 8.370 nan 0.000 0.490 137 S N -0.133 115.519 115.700 -0.080 0.000 2.449 137 S HA 0.290 4.761 4.470 0.002 0.000 0.310 137 S C 0.462 175.067 174.600 0.008 0.000 1.096 137 S CA -0.548 57.624 58.200 -0.047 0.000 1.095 137 S CB 1.478 64.622 63.200 -0.093 0.000 1.007 137 S HN 0.097 nan 8.310 nan 0.000 0.474 138 E N 2.919 123.157 120.200 0.064 0.000 2.452 138 E HA 0.101 4.452 4.350 0.002 0.000 0.197 138 E C -0.832 175.899 176.600 0.217 0.000 1.022 138 E CA 0.005 56.466 56.400 0.101 0.000 0.890 138 E CB 0.461 30.210 29.700 0.082 0.000 0.918 138 E HN 0.636 nan 8.360 nan 0.000 0.496 139 W N 1.523 122.813 121.300 -0.017 0.000 2.642 139 W HA 0.293 4.955 4.660 0.003 0.000 0.304 139 W C -1.504 175.009 176.519 -0.010 0.000 1.023 139 W CA -0.675 56.665 57.345 -0.008 0.000 1.290 139 W CB 0.901 30.357 29.460 -0.006 0.000 1.190 139 W HN -0.382 nan 8.180 nan 0.000 0.374 140 T N 6.209 120.709 114.554 -0.090 0.000 2.807 140 T HA 0.689 5.040 4.350 0.002 0.000 0.279 140 T C -0.545 174.030 174.700 -0.208 0.000 0.993 140 T CA -0.458 61.523 62.100 -0.198 0.000 0.970 140 T CB 1.233 70.062 68.868 -0.065 0.000 0.950 140 T HN 0.226 nan 8.240 nan 0.000 0.441 141 L N 4.754 125.801 121.223 -0.294 0.000 2.354 141 L HA 0.582 4.923 4.340 0.002 0.000 0.269 141 L C -2.260 174.529 176.870 -0.135 0.000 1.005 141 L CA -2.687 52.023 54.840 -0.216 0.000 0.819 141 L CB 2.547 44.419 42.059 -0.311 0.000 1.311 141 L HN 0.355 nan 8.230 nan 0.000 0.423 142 P HA 0.170 nan 4.420 nan 0.000 0.278 142 P C -1.337 175.919 177.300 -0.073 0.000 1.238 142 P CA -0.381 62.685 63.100 -0.056 0.000 0.794 142 P CB 0.907 32.590 31.700 -0.029 0.000 0.955 143 E N 3.309 123.487 120.200 -0.036 0.000 2.255 143 E HA 0.262 4.613 4.350 0.002 0.000 0.245 143 E C -2.260 174.345 176.600 0.009 0.000 0.909 143 E CA -2.221 54.165 56.400 -0.024 0.000 0.747 143 E CB 1.284 30.981 29.700 -0.006 0.000 1.215 143 E HN 0.363 nan 8.360 nan 0.000 0.424 144 P HA 0.055 nan 4.420 nan 0.000 0.276 144 P C -0.805 176.520 177.300 0.043 0.000 1.264 144 P CA 0.173 63.290 63.100 0.029 0.000 0.769 144 P CB 0.789 32.505 31.700 0.027 0.000 0.840 145 E N 1.959 122.200 120.200 0.068 0.000 2.367 145 E HA 0.392 4.744 4.350 0.002 0.000 0.273 145 E C -0.850 175.808 176.600 0.097 0.000 0.903 145 E CA -1.293 55.167 56.400 0.099 0.000 0.764 145 E CB 1.893 31.654 29.700 0.103 0.000 1.252 145 E HN 0.229 nan 8.360 nan 0.000 0.446 146 L N 1.804 123.096 121.223 0.114 0.000 2.380 146 L HA 0.506 4.847 4.340 0.002 0.000 0.273 146 L C -0.878 176.044 176.870 0.086 0.000 1.138 146 L CA 0.271 55.170 54.840 0.100 0.000 0.832 146 L CB 0.692 42.801 42.059 0.085 0.000 1.124 146 L HN 0.692 nan 8.230 nan 0.000 0.454 147 A N 4.796 127.666 122.820 0.083 0.000 2.401 147 A HA 0.776 5.097 4.320 0.002 0.000 0.310 147 A C -1.137 176.444 177.584 -0.004 0.000 1.075 147 A CA -0.335 51.713 52.037 0.019 0.000 0.746 147 A CB 1.704 20.688 19.000 -0.027 0.000 1.277 147 A HN 0.881 nan 8.150 nan 0.000 0.425 148 V N -0.021 119.839 119.914 -0.090 0.000 2.628 148 V HA 0.787 4.908 4.120 0.002 0.000 0.306 148 V C -0.224 175.751 176.094 -0.200 0.000 1.045 148 V CA -0.830 61.344 62.300 -0.210 0.000 0.905 148 V CB 1.195 32.868 31.823 -0.250 0.000 0.997 148 V HN 0.616 nan 8.190 nan 0.000 0.436 149 V N 5.274 125.055 119.914 -0.222 0.000 2.465 149 V HA 0.482 4.603 4.120 0.002 0.000 0.279 149 V C -0.186 175.811 176.094 -0.161 0.000 1.045 149 V CA -0.256 61.941 62.300 -0.172 0.000 0.938 149 V CB 1.163 32.906 31.823 -0.134 0.000 0.986 149 V HN 0.695 nan 8.190 nan 0.000 0.467 150 L N 4.699 125.846 121.223 -0.125 0.000 2.362 150 L HA 0.570 4.912 4.340 0.002 0.000 0.271 150 L C -0.067 176.756 176.870 -0.078 0.000 1.002 150 L CA -0.554 54.222 54.840 -0.106 0.000 0.818 150 L CB 1.885 43.880 42.059 -0.107 0.000 1.298 150 L HN 0.835 nan 8.230 nan 0.000 0.420 151 D N -0.302 120.058 120.400 -0.066 0.000 2.451 151 D HA 0.150 4.791 4.640 0.002 0.000 0.259 151 D C 0.977 177.246 176.300 -0.051 0.000 1.201 151 D CA 0.051 54.022 54.000 -0.049 0.000 1.028 151 D CB 0.514 41.292 40.800 -0.037 0.000 1.095 151 D HN 0.452 nan 8.370 nan 0.000 0.539 152 S N -0.603 115.073 115.700 -0.040 0.000 2.469 152 S HA -0.181 4.290 4.470 0.002 0.000 0.238 152 S C 0.999 175.568 174.600 -0.052 0.000 0.998 152 S CA 0.886 59.060 58.200 -0.042 0.000 0.957 152 S CB -0.901 62.281 63.200 -0.029 0.000 0.764 152 S HN 0.597 nan 8.310 nan 0.000 0.514 153 N N 0.826 119.496 118.700 -0.049 0.000 2.373 153 N HA 0.337 5.078 4.740 0.002 0.000 0.181 153 N C 1.032 176.505 175.510 -0.062 0.000 1.082 153 N CA 0.301 53.319 53.050 -0.052 0.000 0.885 153 N CB 0.252 38.715 38.487 -0.041 0.000 0.977 153 N HN 0.586 nan 8.380 nan 0.000 0.462 154 G N 1.370 110.128 108.800 -0.069 0.000 2.144 154 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 154 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 154 G C -0.021 174.838 174.900 -0.068 0.000 0.988 154 G CA -0.414 44.639 45.100 -0.078 0.000 0.659 154 G HN 0.269 nan 8.290 nan 0.000 0.522 155 K N 0.690 121.055 120.400 -0.059 0.000 2.368 155 K HA 0.464 4.785 4.320 0.002 0.000 0.282 155 K C 0.657 177.211 176.600 -0.077 0.000 1.035 155 K CA -0.642 55.613 56.287 -0.053 0.000 0.973 155 K CB 0.165 32.643 32.500 -0.038 0.000 0.957 155 K HN 0.238 nan 8.250 nan 0.000 0.474 156 I N 6.652 127.166 120.570 -0.092 0.000 2.494 156 I HA -0.092 4.079 4.170 0.002 0.000 0.289 156 I C 1.059 177.088 176.117 -0.148 0.000 1.106 156 I CA 0.148 61.348 61.300 -0.167 0.000 1.369 156 I CB 0.488 38.353 38.000 -0.225 0.000 1.410 156 I HN 0.634 nan 8.210 nan 0.000 0.523 157 L N 6.324 127.455 121.223 -0.154 0.000 2.477 157 L HA 0.374 4.715 4.340 0.002 0.000 0.220 157 L C 1.054 177.850 176.870 -0.122 0.000 1.106 157 L CA 0.068 54.850 54.840 -0.096 0.000 0.851 157 L CB -0.250 41.767 42.059 -0.071 0.000 0.994 157 L HN 0.815 nan 8.230 nan 0.000 0.462 158 G N -1.940 106.711 108.800 -0.248 0.000 2.320 158 G HA2 0.335 4.296 3.960 0.002 0.000 0.296 158 G HA3 0.335 4.296 3.960 0.002 0.000 0.296 158 G C -2.152 172.488 174.900 -0.433 0.000 1.306 158 G CA -0.654 44.305 45.100 -0.236 0.000 0.836 158 G HN -0.214 nan 8.290 nan 0.000 0.517 159 Y N -0.992 119.294 120.300 -0.024 0.000 2.562 159 Y HA 0.846 5.398 4.550 0.003 0.000 0.343 159 Y C 0.677 176.580 175.900 0.005 0.000 1.025 159 Y CA -0.446 57.642 58.100 -0.020 0.000 1.082 159 Y CB 2.872 41.317 38.460 -0.025 0.000 1.264 159 Y HN 0.757 nan 8.280 nan 0.000 0.478 160 T N 1.262 115.922 114.554 0.177 0.000 2.762 160 T HA 0.595 4.946 4.350 0.002 0.000 0.301 160 T C -1.626 173.156 174.700 0.137 0.000 1.299 160 T CA -0.624 61.568 62.100 0.152 0.000 1.005 160 T CB 0.827 69.804 68.868 0.181 0.000 1.377 160 T HN 0.471 nan 8.240 nan 0.000 0.504 161 I N 2.705 123.358 120.570 0.139 0.000 2.353 161 I HA 0.519 4.690 4.170 0.002 0.000 0.293 161 I C 0.036 176.245 176.117 0.153 0.000 0.992 161 I CA -0.497 60.875 61.300 0.120 0.000 1.268 161 I CB 1.469 39.527 38.000 0.096 0.000 1.387 161 I HN 0.528 nan 8.210 nan 0.000 0.478 162 M N 5.577 125.248 119.600 0.119 0.000 2.464 162 M HA 0.377 4.859 4.480 0.002 0.000 0.308 162 M C -1.632 174.720 176.300 0.086 0.000 1.127 162 M CA -0.596 54.779 55.300 0.123 0.000 0.913 162 M CB 2.069 34.708 32.600 0.065 0.000 1.689 162 M HN 0.418 nan 8.290 nan 0.000 0.445 163 D N 2.973 123.422 120.400 0.081 0.000 2.427 163 D HA 0.165 4.806 4.640 0.002 0.000 0.226 163 D C -1.326 174.993 176.300 0.032 0.000 1.076 163 D CA -0.053 53.977 54.000 0.049 0.000 0.849 163 D CB 0.958 41.782 40.800 0.040 0.000 1.052 163 D HN 0.550 nan 8.370 nan 0.000 0.515 164 D N 3.867 124.286 120.400 0.032 0.000 2.435 164 D HA 0.070 4.711 4.640 0.002 0.000 0.230 164 D C -0.542 175.767 176.300 0.015 0.000 1.215 164 D CA -0.409 53.612 54.000 0.035 0.000 0.947 164 D CB 0.308 41.162 40.800 0.090 0.000 1.048 164 D HN 0.005 nan 8.370 nan 0.000 0.512 165 V N 3.389 123.298 119.914 -0.010 0.000 2.470 165 V HA 0.222 4.343 4.120 0.002 0.000 0.276 165 V C 0.322 176.444 176.094 0.048 0.000 1.040 165 V CA -0.113 62.193 62.300 0.009 0.000 1.008 165 V CB 0.874 32.711 31.823 0.024 0.000 0.990 165 V HN 0.509 nan 8.190 nan 0.000 0.477 166 S N 3.795 119.503 115.700 0.013 0.000 2.605 166 S HA 0.586 5.058 4.470 0.002 0.000 0.308 166 S C 0.328 174.878 174.600 -0.083 0.000 1.113 166 S CA -0.439 57.753 58.200 -0.013 0.000 1.049 166 S CB 1.742 64.888 63.200 -0.091 0.000 1.001 166 S HN 0.962 nan 8.310 nan 0.000 0.480 167 A N 3.661 126.465 122.820 -0.025 0.000 3.030 167 A HA 0.164 4.486 4.320 0.002 0.000 0.273 167 A C 1.621 179.103 177.584 -0.169 0.000 1.841 167 A CA -0.324 51.647 52.037 -0.109 0.000 1.479 167 A CB -0.316 18.624 19.000 -0.101 0.000 1.048 167 A HN 0.686 nan 8.150 nan 0.000 0.612 168 R N 1.338 121.613 120.500 -0.376 0.000 2.185 168 R HA -0.197 4.145 4.340 0.002 0.000 0.247 168 R C 1.399 177.569 176.300 -0.218 0.000 1.159 168 R CA 1.761 57.547 56.100 -0.523 0.000 0.988 168 R CB -0.328 29.187 30.300 -1.308 0.000 0.871 168 R HN 0.912 nan 8.270 nan 0.000 0.458 169 D N 0.415 120.812 120.400 -0.007 0.000 2.097 169 D HA -0.154 4.487 4.640 0.002 0.000 0.197 169 D C 2.069 178.457 176.300 0.148 0.000 0.984 169 D CA 0.893 55.041 54.000 0.246 0.000 0.826 169 D CB -0.689 40.287 40.800 0.293 0.000 0.973 169 D HN 0.220 nan 8.370 nan 0.000 0.460 170 L N 0.466 121.734 121.223 0.075 0.000 2.131 170 L HA -0.113 4.229 4.340 0.002 0.000 0.210 170 L C 2.836 179.821 176.870 0.192 0.000 1.092 170 L CA 1.464 56.361 54.840 0.095 0.000 0.759 170 L CB -0.623 41.438 42.059 0.004 0.000 0.903 170 L HN 0.148 nan 8.230 nan 0.000 0.435 171 E N 0.817 121.084 120.200 0.111 0.000 2.047 171 E HA -0.226 4.125 4.350 0.002 0.000 0.191 171 E C 2.263 178.948 176.600 0.141 0.000 0.987 171 E CA 1.184 57.649 56.400 0.110 0.000 0.799 171 E CB 0.013 29.735 29.700 0.037 0.000 0.752 171 E HN 0.420 nan 8.360 nan 0.000 0.449 172 A N 1.272 124.181 122.820 0.148 0.000 1.933 172 A HA -0.241 4.081 4.320 0.002 0.000 0.218 172 A C 2.063 179.739 177.584 0.153 0.000 1.175 172 A CA 1.668 53.808 52.037 0.171 0.000 0.628 172 A CB -0.599 18.536 19.000 0.224 0.000 0.814 172 A HN 0.455 nan 8.150 nan 0.000 0.444 173 E N -0.856 119.452 120.200 0.180 0.000 2.110 173 E HA -0.155 4.196 4.350 0.002 0.000 0.193 173 E C -0.088 176.576 176.600 0.108 0.000 0.988 173 E CA 0.865 57.377 56.400 0.187 0.000 0.804 173 E CB 0.070 29.942 29.700 0.287 0.000 0.745 173 E HN 0.535 nan 8.360 nan 0.000 0.458 174 N N -1.915 116.811 118.700 0.043 0.000 2.827 174 N HA 0.039 4.780 4.740 0.002 0.000 0.248 174 N C -2.600 172.808 175.510 -0.171 0.000 1.074 174 N CA -0.917 52.011 53.050 -0.204 0.000 1.042 174 N CB 1.805 39.896 38.487 -0.659 0.000 1.684 174 N HN -0.237 nan 8.380 nan 0.000 0.542 175 P HA -0.017 nan 4.420 nan 0.000 0.225 175 P C 1.300 178.533 177.300 -0.110 0.000 1.148 175 P CA 0.672 63.716 63.100 -0.093 0.000 0.779 175 P CB 0.539 32.164 31.700 -0.124 0.000 0.780 176 L N -2.319 118.781 121.223 -0.204 0.000 2.478 176 L HA -0.039 4.302 4.340 0.002 0.000 0.223 176 L C 1.745 178.593 176.870 -0.037 0.000 1.140 176 L CA 0.707 55.452 54.840 -0.158 0.000 0.842 176 L CB -0.763 41.168 42.059 -0.213 0.000 0.953 176 L HN -0.066 nan 8.230 nan 0.000 0.452 177 Y N -1.162 119.138 120.300 -0.001 0.000 2.466 177 Y HA 0.027 4.578 4.550 0.002 0.000 0.272 177 Y C 1.875 177.771 175.900 -0.006 0.000 1.169 177 Y CA -0.623 57.478 58.100 0.002 0.000 1.285 177 Y CB -0.438 38.025 38.460 0.006 0.000 1.078 177 Y HN 0.048 nan 8.280 nan 0.000 0.523 178 L N 1.165 122.450 121.223 0.102 0.000 2.013 178 L HA -0.177 4.164 4.340 0.002 0.000 0.212 178 L C -0.633 176.249 176.870 0.020 0.000 1.073 178 L CA 2.001 56.850 54.840 0.015 0.000 0.753 178 L CB -1.209 40.811 42.059 -0.065 0.000 0.890 178 L HN 0.048 nan 8.230 nan 0.000 0.432 179 P HA -0.204 nan 4.420 nan 0.000 0.215 179 P C 1.328 178.695 177.300 0.110 0.000 1.153 179 P CA 1.489 64.641 63.100 0.088 0.000 0.853 179 P CB -0.059 31.695 31.700 0.091 0.000 0.788 180 Q N -0.482 119.383 119.800 0.107 0.000 2.167 180 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 180 Q C 2.233 178.297 176.000 0.106 0.000 0.970 180 Q CA 1.824 57.682 55.803 0.092 0.000 0.855 180 Q CB -0.545 28.214 28.738 0.035 0.000 0.911 180 Q HN 0.343 nan 8.270 nan 0.000 0.438 181 S N -0.077 115.680 115.700 0.096 0.000 2.453 181 S HA -0.009 4.462 4.470 0.002 0.000 0.231 181 S C 1.663 176.386 174.600 0.204 0.000 1.005 181 S CA 0.535 58.791 58.200 0.092 0.000 0.949 181 S CB 0.211 63.432 63.200 0.034 0.000 0.774 181 S HN 0.132 nan 8.310 nan 0.000 0.510 182 K N 0.268 120.768 120.400 0.168 0.000 2.399 182 K HA 0.419 4.740 4.320 0.002 0.000 0.196 182 K C 0.046 176.675 176.600 0.048 0.000 1.117 182 K CA 0.237 56.594 56.287 0.118 0.000 0.965 182 K CB 0.506 33.044 32.500 0.064 0.000 0.983 182 K HN 0.429 nan 8.250 nan 0.000 0.531 183 I N 2.412 123.061 120.570 0.131 0.000 2.359 183 I HA 0.250 4.421 4.170 0.002 0.000 0.284 183 I C -0.848 175.369 176.117 0.167 0.000 1.018 183 I CA -1.011 60.323 61.300 0.058 0.000 1.173 183 I CB 0.643 38.714 38.000 0.118 0.000 1.326 183 I HN 0.027 nan 8.210 nan 0.000 0.462 184 Y N 3.881 124.194 120.300 0.022 0.000 2.788 184 Y HA 0.750 5.301 4.550 0.003 0.000 0.335 184 Y C -0.633 175.275 175.900 0.014 0.000 1.287 184 Y CA -1.810 56.300 58.100 0.015 0.000 1.068 184 Y CB 0.680 39.143 38.460 0.005 0.000 1.340 184 Y HN 0.385 nan 8.280 nan 0.000 0.449 185 A N 1.066 124.010 122.820 0.206 0.000 2.484 185 A HA 0.468 4.789 4.320 0.002 0.000 0.268 185 A C 1.286 178.929 177.584 0.098 0.000 1.114 185 A CA 0.683 52.783 52.037 0.104 0.000 0.780 185 A CB -1.523 17.539 19.000 0.104 0.000 1.061 185 A HN 2.298 nan 8.150 nan 0.000 0.505 186 G N 0.904 109.692 108.800 -0.021 0.000 2.136 186 G HA2 -0.315 3.646 3.960 0.002 0.000 0.242 186 G HA3 -0.315 3.646 3.960 0.002 0.000 0.242 186 G C 1.030 175.838 174.900 -0.154 0.000 0.989 186 G CA 0.726 45.807 45.100 -0.031 0.000 0.682 186 G HN 2.122 nan 8.290 nan 0.000 0.522 187 C N -1.475 117.540 119.300 -0.475 0.000 2.491 187 C HA 0.618 5.079 4.460 0.002 0.000 0.277 187 C C 1.402 176.183 174.990 -0.348 0.000 1.455 187 C CA -0.397 58.107 59.018 -0.857 0.000 1.758 187 C CB -1.410 25.523 27.740 -1.345 0.000 1.745 187 C HN 1.285 nan 8.230 nan 0.000 0.558 188 C N 1.392 120.581 119.300 -0.186 0.000 2.782 188 C HA 0.795 5.257 4.460 0.002 0.000 0.328 188 C C -0.369 174.633 174.990 0.021 0.000 1.145 188 C CA 0.548 59.525 59.018 -0.068 0.000 1.358 188 C CB 0.765 28.459 27.740 -0.076 0.000 1.841 188 C HN 0.906 nan 8.230 nan 0.000 0.477 189 A N 4.446 127.309 122.820 0.071 0.000 2.486 189 A HA 0.983 5.304 4.320 0.002 0.000 0.300 189 A C -1.096 176.603 177.584 0.191 0.000 1.048 189 A CA -0.414 51.670 52.037 0.080 0.000 0.696 189 A CB 1.042 20.040 19.000 -0.003 0.000 1.278 189 A HN 1.763 nan 8.150 nan 0.000 0.405 190 F N -0.173 119.768 119.950 -0.016 0.000 2.686 190 F HA 0.928 5.455 4.527 -0.000 0.000 0.311 190 F C 0.228 176.038 175.800 0.016 0.000 1.128 190 F CA -0.165 57.834 58.000 -0.001 0.000 0.946 190 F CB 1.156 40.147 39.000 -0.015 0.000 1.336 190 F HN 1.840 nan 8.300 nan 0.000 0.457 191 G N 0.820 109.684 108.800 0.107 0.000 2.270 191 G HA2 0.142 4.104 3.960 0.002 0.000 0.268 191 G HA3 0.142 4.104 3.960 0.002 0.000 0.268 191 G C -2.987 171.931 174.900 0.030 0.000 1.312 191 G CA -0.284 44.822 45.100 0.011 0.000 1.050 191 G HN 0.593 nan 8.290 nan 0.000 0.474 192 P HA 0.201 nan 4.420 nan 0.000 0.236 192 P C 0.784 178.101 177.300 0.028 0.000 1.177 192 P CA 1.714 64.743 63.100 -0.118 0.000 0.773 192 P CB 0.141 31.570 31.700 -0.451 0.000 0.878 193 V N -3.691 116.269 119.914 0.076 0.000 3.158 193 V HA 0.589 4.710 4.120 0.002 0.000 0.311 193 V C -0.608 175.563 176.094 0.129 0.000 1.181 193 V CA -1.592 60.791 62.300 0.138 0.000 1.054 193 V CB 2.245 34.156 31.823 0.146 0.000 1.085 193 V HN -0.300 nan 8.190 nan 0.000 0.446 194 I N 2.336 122.974 120.570 0.113 0.000 2.355 194 I HA 0.512 4.683 4.170 0.002 0.000 0.288 194 I C -0.168 175.976 176.117 0.045 0.000 0.999 194 I CA -0.990 60.362 61.300 0.086 0.000 1.163 194 I CB 1.854 39.893 38.000 0.065 0.000 1.316 194 I HN 0.729 nan 8.210 nan 0.000 0.454 195 V N 2.664 122.618 119.914 0.066 0.000 2.546 195 V HA 0.484 4.605 4.120 0.002 0.000 0.284 195 V C 0.656 176.771 176.094 0.034 0.000 1.050 195 V CA -0.528 61.798 62.300 0.042 0.000 0.981 195 V CB 0.804 32.670 31.823 0.072 0.000 0.990 195 V HN 0.818 nan 8.190 nan 0.000 0.474 196 T N 1.408 115.919 114.554 -0.071 0.000 2.802 196 T HA 0.106 4.457 4.350 0.002 0.000 0.305 196 T C 1.320 176.070 174.700 0.083 0.000 1.053 196 T CA 0.500 62.541 62.100 -0.100 0.000 1.058 196 T CB 0.974 69.591 68.868 -0.418 0.000 0.988 196 T HN 0.910 nan 8.240 nan 0.000 0.539 197 S N 0.797 116.572 115.700 0.125 0.000 2.399 197 S HA -0.149 4.322 4.470 0.002 0.000 0.231 197 S C 1.628 176.356 174.600 0.215 0.000 1.022 197 S CA 1.529 59.870 58.200 0.236 0.000 0.983 197 S CB -0.866 62.425 63.200 0.152 0.000 0.803 197 S HN 0.925 nan 8.310 nan 0.000 0.480 198 D N 0.393 120.901 120.400 0.180 0.000 2.363 198 D HA -0.036 4.605 4.640 0.002 0.000 0.226 198 D C 1.281 177.642 176.300 0.101 0.000 1.020 198 D CA 0.384 54.473 54.000 0.148 0.000 0.892 198 D CB -0.440 40.471 40.800 0.186 0.000 0.900 198 D HN 0.409 nan 8.370 nan 0.000 0.531 199 E N -0.087 120.164 120.200 0.085 0.000 2.489 199 E HA 0.171 4.522 4.350 0.002 0.000 0.193 199 E C 0.352 176.954 176.600 0.003 0.000 1.057 199 E CA 0.103 56.527 56.400 0.041 0.000 0.866 199 E CB 0.952 30.668 29.700 0.027 0.000 0.916 199 E HN 0.447 nan 8.360 nan 0.000 0.500 200 I N 1.660 122.223 120.570 -0.012 0.000 2.521 200 I HA 0.102 4.274 4.170 0.002 0.000 0.277 200 I C 0.857 176.935 176.117 -0.066 0.000 1.054 200 I CA -0.428 60.804 61.300 -0.114 0.000 1.117 200 I CB 1.479 39.254 38.000 -0.375 0.000 1.217 200 I HN -0.338 nan 8.210 nan 0.000 0.469 201 K N 2.479 122.860 120.400 -0.031 0.000 2.057 201 K HA -0.042 4.280 4.320 0.002 0.000 0.207 201 K C 0.687 177.289 176.600 0.003 0.000 1.049 201 K CA 1.254 57.542 56.287 0.002 0.000 0.931 201 K CB -0.168 32.337 32.500 0.010 0.000 0.714 201 K HN 0.432 nan 8.250 nan 0.000 0.440 202 N N -0.003 118.682 118.700 -0.026 0.000 2.577 202 N HA 0.138 4.879 4.740 0.002 0.000 0.275 202 N C -2.342 173.121 175.510 -0.079 0.000 1.091 202 N CA -1.854 51.198 53.050 0.003 0.000 0.843 202 N CB 1.691 40.205 38.487 0.044 0.000 1.295 202 N HN -0.207 nan 8.380 nan 0.000 0.530 203 P HA -0.051 nan 4.420 nan 0.000 0.226 203 P C 0.217 177.281 177.300 -0.393 0.000 1.153 203 P CA 0.987 63.846 63.100 -0.402 0.000 0.777 203 P CB 0.078 31.480 31.700 -0.497 0.000 0.794 204 Y N -0.674 119.604 120.300 -0.037 0.000 2.495 204 Y HA 0.296 4.847 4.550 0.002 0.000 0.293 204 Y C 1.281 177.179 175.900 -0.002 0.000 1.186 204 Y CA 0.022 58.113 58.100 -0.014 0.000 1.266 204 Y CB 0.171 38.624 38.460 -0.012 0.000 1.101 204 Y HN -0.101 nan 8.280 nan 0.000 0.517 205 S N 1.127 116.865 115.700 0.064 0.000 2.472 205 S HA 0.490 4.962 4.470 0.002 0.000 0.191 205 S C -1.074 173.531 174.600 0.009 0.000 1.244 205 S CA -0.386 57.843 58.200 0.049 0.000 1.227 205 S CB -0.666 62.561 63.200 0.046 0.000 1.381 205 S HN 0.233 nan 8.310 nan 0.000 0.394 206 L N 1.153 122.380 121.223 0.007 0.000 2.401 206 L HA 0.647 4.989 4.340 0.002 0.000 0.266 206 L C -0.822 176.063 176.870 0.025 0.000 0.991 206 L CA -0.991 53.844 54.840 -0.007 0.000 0.818 206 L CB 1.927 43.955 42.059 -0.051 0.000 1.321 206 L HN 0.215 nan 8.230 nan 0.000 0.413 207 D N 3.376 123.788 120.400 0.020 0.000 2.280 207 D HA 0.472 5.113 4.640 0.002 0.000 0.243 207 D C -0.442 175.876 176.300 0.030 0.000 1.129 207 D CA 0.017 54.034 54.000 0.029 0.000 0.848 207 D CB 2.150 42.963 40.800 0.022 0.000 1.107 207 D HN 0.258 nan 8.370 nan 0.000 0.471 208 I N 1.672 122.265 120.570 0.038 0.000 2.354 208 I HA 0.208 4.379 4.170 0.002 0.000 0.292 208 I C 0.179 176.316 176.117 0.033 0.000 0.989 208 I CA -0.300 61.022 61.300 0.037 0.000 1.188 208 I CB 1.713 39.737 38.000 0.041 0.000 1.342 208 I HN 0.022 nan 8.210 nan 0.000 0.457 209 T N 6.949 121.528 114.554 0.042 0.000 2.841 209 T HA 0.473 4.824 4.350 0.002 0.000 0.285 209 T C -0.770 173.976 174.700 0.076 0.000 0.991 209 T CA -0.416 61.715 62.100 0.051 0.000 0.966 209 T CB 1.654 70.544 68.868 0.038 0.000 0.962 209 T HN 0.271 nan 8.240 nan 0.000 0.438 210 L N 3.531 124.825 121.223 0.117 0.000 2.296 210 L HA 0.679 5.020 4.340 0.002 0.000 0.286 210 L C -0.702 176.300 176.870 0.221 0.000 1.023 210 L CA -0.141 54.797 54.840 0.163 0.000 0.812 210 L CB 0.755 42.922 42.059 0.181 0.000 1.223 210 L HN 0.471 nan 8.230 nan 0.000 0.421 211 K N 6.134 126.641 120.400 0.179 0.000 2.426 211 K HA 0.578 4.899 4.320 0.002 0.000 0.254 211 K C -1.307 175.409 176.600 0.193 0.000 0.936 211 K CA -0.467 55.932 56.287 0.187 0.000 0.801 211 K CB 1.914 34.483 32.500 0.114 0.000 1.139 211 K HN 0.571 nan 8.250 nan 0.000 0.424 212 I N 2.901 123.625 120.570 0.256 0.000 2.359 212 I HA 0.306 4.477 4.170 0.002 0.000 0.294 212 I C -0.525 175.735 176.117 0.238 0.000 0.987 212 I CA -1.144 60.298 61.300 0.237 0.000 1.225 212 I CB 1.720 39.901 38.000 0.301 0.000 1.366 212 I HN 0.140 nan 8.210 nan 0.000 0.466 213 V N 6.804 126.816 119.914 0.164 0.000 2.407 213 V HA 0.440 4.561 4.120 0.002 0.000 0.291 213 V C -0.134 176.005 176.094 0.075 0.000 1.018 213 V CA -0.636 61.739 62.300 0.126 0.000 0.842 213 V CB 1.662 33.538 31.823 0.087 0.000 0.996 213 V HN 0.662 nan 8.190 nan 0.000 0.426 214 R N 3.305 123.837 120.500 0.052 0.000 2.360 214 R HA 0.428 4.769 4.340 0.002 0.000 0.318 214 R C 0.080 176.363 176.300 -0.029 0.000 0.950 214 R CA -0.384 55.688 56.100 -0.047 0.000 0.837 214 R CB 0.679 30.843 30.300 -0.227 0.000 1.165 214 R HN 0.837 nan 8.270 nan 0.000 0.458 215 E N 2.869 123.052 120.200 -0.027 0.000 2.238 215 E HA -0.279 4.073 4.350 0.002 0.000 0.219 215 E C 0.528 177.127 176.600 -0.000 0.000 1.275 215 E CA 0.822 57.212 56.400 -0.017 0.000 0.714 215 E CB -1.026 28.656 29.700 -0.029 0.000 1.154 215 E HN 1.170 nan 8.360 nan 0.000 0.363 216 G N 0.326 109.133 108.800 0.011 0.000 2.179 216 G HA2 -0.399 3.563 3.960 0.002 0.000 0.260 216 G HA3 -0.399 3.563 3.960 0.002 0.000 0.260 216 G C 0.256 175.175 174.900 0.032 0.000 0.977 216 G CA 0.409 45.520 45.100 0.018 0.000 0.641 216 G HN 0.396 nan 8.290 nan 0.000 0.533 217 R N 0.630 121.157 120.500 0.045 0.000 2.294 217 R HA 0.520 4.861 4.340 0.002 0.000 0.319 217 R C 0.118 176.489 176.300 0.119 0.000 0.984 217 R CA -0.585 55.559 56.100 0.074 0.000 0.861 217 R CB 1.155 31.503 30.300 0.079 0.000 1.104 217 R HN 0.080 nan 8.270 nan 0.000 0.451 218 V N 7.569 127.547 119.914 0.106 0.000 2.382 218 V HA -0.063 4.058 4.120 0.002 0.000 0.250 218 V C 1.085 177.289 176.094 0.183 0.000 1.069 218 V CA 0.585 62.957 62.300 0.120 0.000 1.130 218 V CB -0.671 31.184 31.823 0.054 0.000 1.165 218 V HN 0.804 nan 8.190 nan 0.000 0.483 219 F N 4.758 124.753 119.950 0.075 0.000 2.367 219 F HA 0.180 4.708 4.527 0.002 0.000 0.298 219 F C 0.707 176.615 175.800 0.180 0.000 1.094 219 F CA 0.544 58.605 58.000 0.103 0.000 1.409 219 F CB 0.394 39.456 39.000 0.103 0.000 1.064 219 F HN 0.411 nan 8.300 nan 0.000 0.528 220 F N 0.673 120.611 119.950 -0.020 0.000 2.608 220 F HA 0.397 4.926 4.527 0.002 0.000 0.309 220 F C -1.189 174.598 175.800 -0.021 0.000 1.103 220 F CA -0.754 57.186 58.000 -0.100 0.000 0.954 220 F CB 1.350 40.284 39.000 -0.111 0.000 1.267 220 F HN -0.220 nan 8.300 nan 0.000 0.444 221 E N 3.383 123.117 120.200 -0.778 0.000 2.278 221 E HA 0.669 5.020 4.350 0.002 0.000 0.272 221 E C -1.327 174.821 176.600 -0.752 0.000 0.890 221 E CA -0.855 55.259 56.400 -0.477 0.000 0.770 221 E CB 2.060 31.618 29.700 -0.237 0.000 1.212 221 E HN 0.973 nan 8.360 nan 0.000 0.415 222 G N 1.226 109.867 108.800 -0.265 0.000 2.690 222 G HA2 0.579 4.540 3.960 0.002 0.000 0.293 222 G HA3 0.579 4.540 3.960 0.002 0.000 0.293 222 G C -1.508 173.408 174.900 0.027 0.000 1.399 222 G CA -0.426 44.622 45.100 -0.086 0.000 0.890 222 G HN 0.363 nan 8.290 nan 0.000 0.485 223 S N -1.274 114.432 115.700 0.011 0.000 2.537 223 S HA 0.778 5.249 4.470 0.002 0.000 0.270 223 S C -1.713 172.889 174.600 0.002 0.000 1.142 223 S CA -0.484 57.723 58.200 0.011 0.000 0.870 223 S CB 1.963 65.163 63.200 0.000 0.000 1.112 223 S HN 1.578 nan 8.310 nan 0.000 0.466 224 V N 3.993 123.907 119.914 -0.001 0.000 3.048 224 V HA 0.584 4.705 4.120 0.002 0.000 0.303 224 V C -1.397 174.725 176.094 0.047 0.000 1.214 224 V CA -0.744 61.556 62.300 0.001 0.000 0.984 224 V CB 2.245 34.017 31.823 -0.084 0.000 1.054 224 V HN 0.950 nan 8.190 nan 0.000 0.430 225 N N 1.980 120.735 118.700 0.091 0.000 2.443 225 N HA 0.264 5.005 4.740 0.002 0.000 0.295 225 N C 1.010 176.647 175.510 0.212 0.000 1.076 225 N CA 0.394 53.515 53.050 0.118 0.000 0.919 225 N CB 2.280 40.819 38.487 0.087 0.000 1.176 225 N HN 0.897 nan 8.380 nan 0.000 0.487 226 T N -0.240 114.432 114.554 0.195 0.000 3.051 226 T HA -0.155 4.196 4.350 0.002 0.000 0.269 226 T C 1.205 176.031 174.700 0.209 0.000 1.127 226 T CA 0.924 63.158 62.100 0.224 0.000 1.107 226 T CB -0.434 68.485 68.868 0.086 0.000 0.898 226 T HN 0.666 nan 8.240 nan 0.000 0.517 227 N N 1.447 120.255 118.700 0.179 0.000 2.520 227 N HA -0.076 4.665 4.740 0.002 0.000 0.185 227 N C 1.325 176.915 175.510 0.133 0.000 1.068 227 N CA 0.526 53.666 53.050 0.150 0.000 0.911 227 N CB -0.285 38.266 38.487 0.106 0.000 0.961 227 N HN 0.268 nan 8.380 nan 0.000 0.446 228 K N -0.195 120.318 120.400 0.189 0.000 2.404 228 K HA 0.134 4.456 4.320 0.002 0.000 0.194 228 K C 0.164 176.853 176.600 0.148 0.000 1.023 228 K CA -0.180 56.236 56.287 0.216 0.000 1.094 228 K CB 0.031 32.715 32.500 0.306 0.000 0.841 228 K HN 0.370 nan 8.250 nan 0.000 0.523 229 M N 2.076 121.649 119.600 -0.045 0.000 2.266 229 M HA 0.022 4.503 4.480 0.002 0.000 0.340 229 M C 0.943 177.174 176.300 -0.116 0.000 1.486 229 M CA -0.018 55.077 55.300 -0.342 0.000 1.209 229 M CB 0.439 32.853 32.600 -0.309 0.000 1.714 229 M HN -0.093 nan 8.290 nan 0.000 0.459 230 R N 2.440 122.885 120.500 -0.092 0.000 2.064 230 R HA -0.023 4.318 4.340 0.002 0.000 0.228 230 R C 0.553 176.794 176.300 -0.098 0.000 1.144 230 R CA 1.183 57.242 56.100 -0.069 0.000 0.932 230 R CB -0.529 29.731 30.300 -0.067 0.000 0.833 230 R HN 0.538 nan 8.270 nan 0.000 0.429 231 R N 3.359 123.800 120.500 -0.099 0.000 2.343 231 R HA -0.001 4.341 4.340 0.002 0.000 0.326 231 R C -0.343 175.949 176.300 -0.013 0.000 1.055 231 R CA 0.252 56.309 56.100 -0.071 0.000 0.961 231 R CB 0.166 30.428 30.300 -0.063 0.000 0.978 231 R HN 0.152 nan 8.270 nan 0.000 0.443 232 K N 3.716 124.121 120.400 0.009 0.000 2.219 232 K HA 0.085 4.407 4.320 0.002 0.000 0.258 232 K C 0.648 177.336 176.600 0.147 0.000 1.008 232 K CA -0.471 55.882 56.287 0.110 0.000 0.928 232 K CB 0.658 33.163 32.500 0.008 0.000 0.983 232 K HN 0.446 nan 8.250 nan 0.000 0.484 233 I N 0.625 121.343 120.570 0.245 0.000 2.252 233 I HA -0.220 3.952 4.170 0.002 0.000 0.245 233 I C 2.545 178.717 176.117 0.092 0.000 1.102 233 I CA 1.325 62.703 61.300 0.131 0.000 1.385 233 I CB -0.250 37.809 38.000 0.098 0.000 1.064 233 I HN 0.808 nan 8.210 nan 0.000 0.414 234 E N 0.752 121.017 120.200 0.109 0.000 2.265 234 E HA -0.267 4.084 4.350 0.002 0.000 0.196 234 E C 2.007 178.642 176.600 0.058 0.000 0.996 234 E CA 0.951 57.389 56.400 0.064 0.000 0.832 234 E CB 0.099 29.837 29.700 0.062 0.000 0.756 234 E HN 0.484 nan 8.360 nan 0.000 0.491 235 E N 0.161 120.411 120.200 0.082 0.000 2.112 235 E HA -0.174 4.177 4.350 0.002 0.000 0.190 235 E C 1.988 178.698 176.600 0.182 0.000 0.979 235 E CA 0.583 57.063 56.400 0.133 0.000 0.814 235 E CB 0.161 29.932 29.700 0.119 0.000 0.762 235 E HN 0.313 nan 8.360 nan 0.000 0.460 236 Q N 0.297 120.159 119.800 0.103 0.000 2.084 236 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 236 Q C 2.333 178.366 176.000 0.054 0.000 0.978 236 Q CA 1.466 57.316 55.803 0.078 0.000 0.844 236 Q CB -0.096 28.666 28.738 0.040 0.000 0.898 236 Q HN 0.390 nan 8.270 nan 0.000 0.426 237 I N 0.721 121.302 120.570 0.018 0.000 2.163 237 I HA -0.330 3.841 4.170 0.002 0.000 0.243 237 I C 2.748 178.838 176.117 -0.045 0.000 1.085 237 I CA 1.314 62.592 61.300 -0.036 0.000 1.347 237 I CB -0.427 37.549 38.000 -0.041 0.000 1.044 237 I HN 0.327 nan 8.210 nan 0.000 0.408 238 Q N 0.404 120.193 119.800 -0.018 0.000 2.096 238 Q HA -0.255 4.086 4.340 0.002 0.000 0.204 238 Q C 2.270 178.185 176.000 -0.140 0.000 0.982 238 Q CA 2.089 57.840 55.803 -0.086 0.000 0.850 238 Q CB -0.156 28.527 28.738 -0.091 0.000 0.901 238 Q HN 0.524 nan 8.270 nan 0.000 0.422 239 Y N -0.115 120.143 120.300 -0.070 0.000 2.373 239 Y HA -0.171 4.380 4.550 0.002 0.000 0.293 239 Y C 2.036 177.864 175.900 -0.119 0.000 1.129 239 Y CA 0.812 58.870 58.100 -0.070 0.000 1.226 239 Y CB 0.026 38.463 38.460 -0.038 0.000 1.000 239 Y HN 0.230 nan 8.280 nan 0.000 0.549 240 L N 0.845 122.046 121.223 -0.036 0.000 2.056 240 L HA -0.139 4.203 4.340 0.002 0.000 0.207 240 L C 1.990 178.670 176.870 -0.317 0.000 1.078 240 L CA 1.836 56.527 54.840 -0.248 0.000 0.749 240 L CB -0.704 41.171 42.059 -0.308 0.000 0.901 240 L HN 0.346 nan 8.230 nan 0.000 0.433 241 I N -2.566 117.871 120.570 -0.222 0.000 3.419 241 I HA 0.056 4.227 4.170 0.002 0.000 0.286 241 I C 1.372 177.396 176.117 -0.154 0.000 1.268 241 I CA -0.116 61.065 61.300 -0.199 0.000 1.414 241 I CB -0.529 37.378 38.000 -0.156 0.000 1.074 241 I HN 0.092 nan 8.210 nan 0.000 0.457 242 R N 2.974 123.386 120.500 -0.147 0.000 2.483 242 R HA -0.091 4.250 4.340 0.002 0.000 0.329 242 R C -0.237 176.008 176.300 -0.092 0.000 0.961 242 R CA 0.751 56.774 56.100 -0.127 0.000 1.041 242 R CB -0.187 30.020 30.300 -0.156 0.000 0.930 242 R HN 0.396 nan 8.270 nan 0.000 0.413 243 D N 1.195 121.549 120.400 -0.076 0.000 3.077 243 D HA -0.241 4.400 4.640 0.002 0.000 0.217 243 D C -0.993 175.278 176.300 -0.048 0.000 1.162 243 D CA 1.452 55.422 54.000 -0.051 0.000 0.943 243 D CB -0.831 39.949 40.800 -0.034 0.000 1.122 243 D HN 0.605 nan 8.370 nan 0.000 0.413 244 N N 0.479 119.133 118.700 -0.078 0.000 2.576 244 N HA 0.289 5.030 4.740 0.002 0.000 0.269 244 N C -2.810 172.641 175.510 -0.098 0.000 1.058 244 N CA -1.498 51.500 53.050 -0.087 0.000 0.860 244 N CB 1.608 40.000 38.487 -0.159 0.000 1.249 244 N HN -0.202 nan 8.380 nan 0.000 0.525 245 P HA 0.273 nan 4.420 nan 0.000 0.282 245 P C -0.531 176.754 177.300 -0.026 0.000 1.262 245 P CA -0.305 62.772 63.100 -0.039 0.000 0.773 245 P CB 0.638 32.330 31.700 -0.012 0.000 0.879 246 I N 1.913 122.454 120.570 -0.048 0.000 2.474 246 I HA 0.613 4.784 4.170 0.002 0.000 0.294 246 I C -2.543 173.572 176.117 -0.003 0.000 1.005 246 I CA -3.275 58.012 61.300 -0.021 0.000 1.113 246 I CB 2.132 40.073 38.000 -0.098 0.000 1.289 246 I HN 0.084 nan 8.210 nan 0.000 0.436 247 P HA 0.109 nan 4.420 nan 0.000 0.274 247 P C -0.903 176.397 177.300 0.001 0.000 1.246 247 P CA -0.158 62.954 63.100 0.020 0.000 0.795 247 P CB 0.534 32.259 31.700 0.042 0.000 1.006 248 D N 0.196 120.592 120.400 -0.005 0.000 2.458 248 D HA 0.235 4.876 4.640 0.002 0.000 0.243 248 D C 1.525 177.814 176.300 -0.018 0.000 1.146 248 D CA 1.469 55.460 54.000 -0.016 0.000 0.877 248 D CB -0.088 40.704 40.800 -0.013 0.000 1.176 248 D HN 0.726 nan 8.370 nan 0.000 0.461 249 G N 2.068 110.848 108.800 -0.034 0.000 2.141 249 G HA2 -0.263 3.698 3.960 0.002 0.000 0.231 249 G HA3 -0.263 3.698 3.960 0.002 0.000 0.231 249 G C 0.561 175.425 174.900 -0.060 0.000 0.984 249 G CA 0.125 45.197 45.100 -0.045 0.000 0.660 249 G HN 0.564 nan 8.290 nan 0.000 0.525 250 T N 0.971 115.497 114.554 -0.046 0.000 2.940 250 T HA 0.447 4.798 4.350 0.002 0.000 0.309 250 T C 0.809 175.452 174.700 -0.096 0.000 1.056 250 T CA 0.530 62.608 62.100 -0.037 0.000 1.137 250 T CB 0.976 69.844 68.868 0.002 0.000 0.976 250 T HN 0.332 nan 8.240 nan 0.000 0.547 251 I N 3.566 124.058 120.570 -0.130 0.000 2.378 251 I HA 0.367 4.538 4.170 0.002 0.000 0.291 251 I C -0.535 175.507 176.117 -0.124 0.000 0.992 251 I CA -0.905 60.280 61.300 -0.190 0.000 1.154 251 I CB 1.535 39.317 38.000 -0.364 0.000 1.315 251 I HN 0.332 nan 8.210 nan 0.000 0.448 252 L N 6.481 127.637 121.223 -0.110 0.000 2.287 252 L HA 0.462 4.804 4.340 0.002 0.000 0.287 252 L C -0.040 176.780 176.870 -0.083 0.000 1.022 252 L CA 0.234 55.027 54.840 -0.078 0.000 0.814 252 L CB 1.644 43.661 42.059 -0.070 0.000 1.217 252 L HN 0.537 nan 8.230 nan 0.000 0.420 253 T N 2.013 116.513 114.554 -0.090 0.000 2.767 253 T HA 0.288 4.640 4.350 0.002 0.000 0.288 253 T C 1.182 175.883 174.700 0.002 0.000 0.963 253 T CA 0.226 62.298 62.100 -0.047 0.000 1.019 253 T CB 0.654 69.490 68.868 -0.053 0.000 0.923 253 T HN 0.851 nan 8.240 nan 0.000 0.468 254 T N 1.593 116.175 114.554 0.047 0.000 3.148 254 T HA 0.478 4.829 4.350 0.002 0.000 0.253 254 T C 1.078 175.860 174.700 0.136 0.000 1.134 254 T CA 0.281 62.424 62.100 0.070 0.000 1.051 254 T CB -0.470 68.430 68.868 0.054 0.000 0.959 254 T HN 1.294 nan 8.240 nan 0.000 0.525 255 G N -0.311 108.599 108.800 0.184 0.000 2.570 255 G HA2 0.222 4.183 3.960 0.002 0.000 0.686 255 G HA3 0.222 4.183 3.960 0.002 0.000 0.686 255 G C -0.680 174.421 174.900 0.336 0.000 1.257 255 G CA -0.453 44.807 45.100 0.266 0.000 0.846 255 G HN 0.551 nan 8.290 nan 0.000 0.627 256 T N -1.008 113.688 114.554 0.237 0.000 2.908 256 T HA 0.795 5.147 4.350 0.002 0.000 0.290 256 T C 1.037 175.606 174.700 -0.219 0.000 1.034 256 T CA 0.680 62.789 62.100 0.014 0.000 1.010 256 T CB 1.567 70.430 68.868 -0.009 0.000 1.068 256 T HN 2.033 nan 8.240 nan 0.000 0.481 257 A N 3.459 125.923 122.820 -0.593 0.000 2.259 257 A HA 0.473 4.794 4.320 0.002 0.000 0.213 257 A C 0.583 178.035 177.584 -0.220 0.000 1.209 257 A CA -0.060 51.664 52.037 -0.521 0.000 0.910 257 A CB 0.000 18.454 19.000 -0.910 0.000 0.946 257 A HN 0.744 nan 8.150 nan 0.000 0.497 258 I N 2.033 122.505 120.570 -0.163 0.000 2.308 258 I HA 0.236 4.408 4.170 0.002 0.000 0.293 258 I C -1.059 175.021 176.117 -0.061 0.000 1.078 258 I CA -0.197 61.081 61.300 -0.037 0.000 1.292 258 I CB 1.252 39.271 38.000 0.031 0.000 1.423 258 I HN -0.120 nan 8.210 nan 0.000 0.493 259 V N 8.124 128.014 119.914 -0.040 0.000 2.325 259 V HA 0.309 4.430 4.120 0.002 0.000 0.280 259 V C -1.929 174.106 176.094 -0.097 0.000 1.016 259 V CA -1.564 60.683 62.300 -0.088 0.000 0.818 259 V CB 0.969 32.762 31.823 -0.050 0.000 1.019 259 V HN 0.575 nan 8.190 nan 0.000 0.434 260 P HA 0.206 nan 4.420 nan 0.000 0.270 260 P C 0.596 177.898 177.300 0.003 0.000 1.227 260 P CA 0.258 63.112 63.100 -0.410 0.000 0.788 260 P CB 0.530 31.788 31.700 -0.737 0.000 0.926 261 G N 0.480 109.319 108.800 0.065 0.000 2.588 261 G HA2 0.058 4.020 3.960 0.002 0.000 0.281 261 G HA3 0.058 4.020 3.960 0.002 0.000 0.281 261 G C 0.842 175.790 174.900 0.081 0.000 1.236 261 G CA -0.467 44.680 45.100 0.079 0.000 0.969 261 G HN 0.343 nan 8.290 nan 0.000 0.504 262 R N -0.118 120.268 120.500 -0.189 0.000 2.159 262 R HA -0.106 4.235 4.340 0.002 0.000 0.237 262 R C 1.829 177.828 176.300 -0.502 0.000 1.131 262 R CA 1.688 57.345 56.100 -0.738 0.000 0.982 262 R CB -0.053 29.822 30.300 -0.709 0.000 0.868 262 R HN 0.763 nan 8.270 nan 0.000 0.453 263 D N -0.794 119.498 120.400 -0.179 0.000 2.354 263 D HA -0.064 4.577 4.640 0.002 0.000 0.209 263 D C 0.645 177.007 176.300 0.102 0.000 1.015 263 D CA 0.328 54.300 54.000 -0.048 0.000 0.867 263 D CB 0.042 40.827 40.800 -0.026 0.000 0.933 263 D HN -0.097 nan 8.370 nan 0.000 0.520 264 K N 1.323 121.783 120.400 0.100 0.000 2.520 264 K HA 0.254 4.575 4.320 0.002 0.000 0.205 264 K C 0.824 177.622 176.600 0.330 0.000 1.035 264 K CA -0.206 56.166 56.287 0.143 0.000 1.188 264 K CB 0.253 32.706 32.500 -0.080 0.000 0.894 264 K HN 0.157 nan 8.250 nan 0.000 0.497 265 G N 1.243 110.284 108.800 0.402 0.000 2.380 265 G HA2 0.136 4.097 3.960 0.002 0.000 0.242 265 G HA3 0.136 4.097 3.960 0.002 0.000 0.242 265 G C -0.062 174.999 174.900 0.268 0.000 1.298 265 G CA -0.446 44.910 45.100 0.427 0.000 0.878 265 G HN 0.094 nan 8.290 nan 0.000 0.542 266 L N 1.288 122.611 121.223 0.167 0.000 2.467 266 L HA 0.388 4.729 4.340 0.002 0.000 0.270 266 L C 0.905 177.815 176.870 0.067 0.000 1.205 266 L CA 0.488 55.391 54.840 0.105 0.000 0.828 266 L CB 0.856 42.952 42.059 0.060 0.000 1.101 266 L HN 0.833 nan 8.230 nan 0.000 0.479 267 K N -0.212 120.204 120.400 0.027 0.000 2.548 267 K HA 0.438 4.759 4.320 0.002 0.000 0.282 267 K C -1.204 175.390 176.600 -0.010 0.000 1.006 267 K CA -1.104 55.184 56.287 0.002 0.000 0.892 267 K CB 0.647 33.136 32.500 -0.019 0.000 1.499 267 K HN 0.224 nan 8.250 nan 0.000 0.433 268 D N 1.370 121.763 120.400 -0.013 0.000 2.629 268 D HA -0.069 4.572 4.640 0.002 0.000 0.228 268 D C -0.098 176.191 176.300 -0.018 0.000 1.127 268 D CA 1.687 55.680 54.000 -0.012 0.000 0.855 268 D CB 0.364 41.156 40.800 -0.014 0.000 1.180 268 D HN 0.672 nan 8.370 nan 0.000 0.484 269 E N 0.015 120.210 120.200 -0.009 0.000 4.086 269 E HA -0.203 4.149 4.350 0.002 0.000 0.363 269 E C -0.249 176.348 176.600 -0.005 0.000 0.616 269 E CA 0.924 57.319 56.400 -0.008 0.000 1.293 269 E CB -1.349 28.342 29.700 -0.016 0.000 1.747 269 E HN 0.606 nan 8.360 nan 0.000 0.405 270 D N 0.849 121.245 120.400 -0.006 0.000 2.406 270 D HA 0.090 4.731 4.640 0.002 0.000 0.234 270 D C 0.645 176.961 176.300 0.027 0.000 1.196 270 D CA 0.505 54.509 54.000 0.008 0.000 0.881 270 D CB 0.431 41.242 40.800 0.019 0.000 1.205 270 D HN 0.015 nan 8.370 nan 0.000 0.453 271 I N 1.640 122.237 120.570 0.046 0.000 2.418 271 I HA 0.161 4.333 4.170 0.002 0.000 0.287 271 I C -0.223 175.936 176.117 0.069 0.000 1.008 271 I CA -0.725 60.606 61.300 0.052 0.000 1.104 271 I CB 1.417 39.451 38.000 0.056 0.000 1.264 271 I HN -0.048 nan 8.210 nan 0.000 0.438 272 V N 6.534 126.482 119.914 0.057 0.000 2.328 272 V HA 0.330 4.451 4.120 0.002 0.000 0.278 272 V C 0.196 176.331 176.094 0.069 0.000 1.021 272 V CA -0.627 61.712 62.300 0.067 0.000 0.838 272 V CB 1.174 33.026 31.823 0.049 0.000 0.999 272 V HN 0.639 nan 8.190 nan 0.000 0.447 273 E N 5.631 125.883 120.200 0.087 0.000 2.133 273 E HA 0.611 4.963 4.350 0.002 0.000 0.274 273 E C -1.061 175.593 176.600 0.089 0.000 0.930 273 E CA -0.447 56.008 56.400 0.092 0.000 0.770 273 E CB 2.366 32.122 29.700 0.093 0.000 1.104 273 E HN 0.562 nan 8.360 nan 0.000 0.403 274 I N 2.312 122.934 120.570 0.086 0.000 2.436 274 I HA 0.277 4.448 4.170 0.002 0.000 0.289 274 I C -0.440 175.719 176.117 0.069 0.000 1.010 274 I CA -0.560 60.786 61.300 0.076 0.000 1.098 274 I CB 2.132 40.174 38.000 0.071 0.000 1.266 274 I HN 0.341 nan 8.210 nan 0.000 0.434 275 T N 6.921 121.510 114.554 0.059 0.000 2.807 275 T HA 0.678 5.029 4.350 0.002 0.000 0.279 275 T C -0.320 174.404 174.700 0.039 0.000 0.993 275 T CA -0.397 61.730 62.100 0.046 0.000 0.970 275 T CB 1.497 70.389 68.868 0.039 0.000 0.950 275 T HN 0.280 nan 8.240 nan 0.000 0.441 276 I N 1.815 122.405 120.570 0.033 0.000 2.533 276 I HA 0.294 4.465 4.170 0.002 0.000 0.290 276 I C 0.258 176.382 176.117 0.011 0.000 1.056 276 I CA -1.007 60.308 61.300 0.024 0.000 1.057 276 I CB 2.225 40.242 38.000 0.029 0.000 1.240 276 I HN 0.544 nan 8.210 nan 0.000 0.423 277 S N 5.686 121.388 115.700 0.002 0.000 2.573 277 S HA -0.019 4.453 4.470 0.002 0.000 0.297 277 S C 0.807 175.398 174.600 -0.016 0.000 1.280 277 S CA 0.080 58.276 58.200 -0.006 0.000 1.061 277 S CB -0.032 63.161 63.200 -0.011 0.000 0.812 277 S HN 0.876 nan 8.310 nan 0.000 0.500 278 N N -0.185 118.512 118.700 -0.006 0.000 2.972 278 N HA -0.189 4.553 4.740 0.002 0.000 0.225 278 N C 0.469 175.985 175.510 0.010 0.000 0.883 278 N CA 1.868 54.915 53.050 -0.005 0.000 1.010 278 N CB -1.320 37.150 38.487 -0.028 0.000 1.052 278 N HN 0.636 nan 8.380 nan 0.000 0.598 279 I N -0.881 119.699 120.570 0.016 0.000 3.136 279 I HA 0.381 4.552 4.170 0.002 0.000 0.262 279 I C 1.561 177.699 176.117 0.035 0.000 1.132 279 I CA 0.889 62.211 61.300 0.036 0.000 1.450 279 I CB 0.234 38.261 38.000 0.046 0.000 1.315 279 I HN 0.337 nan 8.210 nan 0.000 0.460 280 G N 0.435 109.247 108.800 0.021 0.000 2.240 280 G HA2 0.011 3.972 3.960 0.002 0.000 0.199 280 G HA3 0.011 3.972 3.960 0.002 0.000 0.199 280 G C -0.931 173.970 174.900 0.003 0.000 1.342 280 G CA -0.437 44.664 45.100 0.002 0.000 1.145 280 G HN -0.023 nan 8.290 nan 0.000 0.477 281 T N 0.935 115.479 114.554 -0.017 0.000 2.890 281 T HA 0.538 4.890 4.350 0.002 0.000 0.295 281 T C -0.846 173.897 174.700 0.072 0.000 0.993 281 T CA -0.241 61.880 62.100 0.036 0.000 0.979 281 T CB 1.608 70.513 68.868 0.061 0.000 0.967 281 T HN 0.968 nan 8.240 nan 0.000 0.441 282 L N 5.523 126.817 121.223 0.118 0.000 2.261 282 L HA 0.608 4.949 4.340 0.002 0.000 0.289 282 L C -1.004 175.994 176.870 0.214 0.000 1.059 282 L CA -0.186 54.789 54.840 0.226 0.000 0.816 282 L CB -0.056 42.080 42.059 0.128 0.000 1.191 282 L HN 0.601 nan 8.230 nan 0.000 0.431 283 I N 4.896 125.603 120.570 0.229 0.000 2.330 283 I HA 0.415 4.586 4.170 0.002 0.000 0.289 283 I C -0.218 175.789 176.117 -0.185 0.000 1.001 283 I CA -0.342 60.965 61.300 0.011 0.000 1.193 283 I CB 1.594 39.649 38.000 0.091 0.000 1.345 283 I HN 0.672 nan 8.210 nan 0.000 0.461 284 T N 4.210 118.714 114.554 -0.084 0.000 2.881 284 T HA 0.517 4.868 4.350 0.002 0.000 0.291 284 T C -2.701 171.971 174.700 -0.046 0.000 0.990 284 T CA -2.179 59.853 62.100 -0.113 0.000 0.976 284 T CB 1.895 70.716 68.868 -0.079 0.000 0.970 284 T HN 0.177 nan 8.240 nan 0.000 0.438 285 P HA 0.298 nan 4.420 nan 0.000 0.270 285 P C -0.594 176.702 177.300 -0.006 0.000 1.223 285 P CA -0.428 62.667 63.100 -0.008 0.000 0.785 285 P CB 0.723 32.422 31.700 -0.003 0.000 0.923 286 V N 1.818 121.736 119.914 0.007 0.000 2.513 286 V HA 0.425 4.547 4.120 0.002 0.000 0.299 286 V C 0.271 176.371 176.094 0.010 0.000 1.035 286 V CA -0.405 61.902 62.300 0.013 0.000 0.889 286 V CB 1.348 33.183 31.823 0.020 0.000 0.988 286 V HN 0.523 nan 8.190 nan 0.000 0.440 287 K N 3.798 124.207 120.400 0.015 0.000 2.463 287 K HA 0.540 4.861 4.320 0.002 0.000 0.255 287 K C -0.803 175.806 176.600 0.014 0.000 0.942 287 K CA -0.715 55.579 56.287 0.012 0.000 0.814 287 K CB 1.429 33.936 32.500 0.012 0.000 1.122 287 K HN 0.552 nan 8.250 nan 0.000 0.425 288 K N 3.337 123.739 120.400 0.004 0.000 2.258 288 K HA 0.322 4.643 4.320 0.002 0.000 0.284 288 K C -0.462 176.134 176.600 -0.007 0.000 1.051 288 K CA -0.344 55.941 56.287 -0.003 0.000 0.923 288 K CB 0.704 33.200 32.500 -0.007 0.000 1.046 288 K HN 0.487 nan 8.250 nan 0.000 0.474 289 R N 3.177 123.667 120.500 -0.017 0.000 2.543 289 R HA 0.111 4.452 4.340 0.002 0.000 0.277 289 R C 0.045 176.332 176.300 -0.022 0.000 1.074 289 R CA -0.182 55.906 56.100 -0.019 0.000 1.076 289 R CB 0.455 30.735 30.300 -0.034 0.000 0.993 289 R HN 0.683 nan 8.270 nan 0.000 0.459 290 R N 2.228 122.718 120.500 -0.015 0.000 2.349 290 R HA 0.140 4.482 4.340 0.002 0.000 0.299 290 R C 0.076 176.365 176.300 -0.018 0.000 1.027 290 R CA -0.344 55.748 56.100 -0.015 0.000 0.958 290 R CB 0.844 31.138 30.300 -0.009 0.000 1.047 290 R HN 0.431 nan 8.270 nan 0.000 0.468 291 K N 0.000 120.388 120.400 -0.020 0.000 2.780 291 K HA 0.000 4.321 4.320 0.002 0.000 0.191 291 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 291 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543