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 1ej3_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTSDFDNPRW IGRHKHMFNF LDVNHNGKIS LDEMVYKASD IVINNLGATP DATA SEQUENCE EQAKRHKDAV EAFFGGAGMK YGVETDWPAY IEGWKKLATD ELEKYAKNEP DATA SEQUENCE TLIRIWGDAL FDIVDKDQNG AITLDEWKAY TKAAGIIQSS EDCEETFRVC DATA SEQUENCE DIDESGQLDV DEMTRQHLGF WYTMDPACEK LYGGAVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.851 176.870 -0.032 0.000 1.165 3 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 3 L CB 0.000 41.935 42.059 -0.207 0.000 0.961 4 T N -2.374 112.137 114.554 -0.072 0.000 2.923 4 T HA 0.731 5.080 4.350 -0.002 0.000 0.311 4 T C -0.429 174.146 174.700 -0.208 0.000 1.183 4 T CA -0.382 61.640 62.100 -0.130 0.000 1.020 4 T CB 1.715 70.512 68.868 -0.118 0.000 1.165 4 T HN 0.777 nan 8.240 nan 0.000 0.482 5 S N 1.015 116.483 115.700 -0.386 0.000 2.580 5 S HA 0.443 4.912 4.470 -0.002 0.000 0.274 5 S C -0.298 173.901 174.600 -0.669 0.000 1.329 5 S CA -0.490 57.289 58.200 -0.701 0.000 1.036 5 S CB 0.897 63.174 63.200 -1.538 0.000 0.919 5 S HN 0.803 nan 8.310 nan 0.000 0.515 6 D N 0.967 121.001 120.400 -0.611 0.000 2.957 6 D HA 0.283 4.922 4.640 -0.002 0.000 0.352 6 D C 0.306 176.437 176.300 -0.281 0.000 1.352 6 D CA -0.608 53.187 54.000 -0.343 0.000 0.831 6 D CB -0.636 40.076 40.800 -0.146 0.000 1.147 6 D HN 0.637 nan 8.370 nan 0.000 0.467 7 F N -0.143 119.496 119.950 -0.518 0.000 2.236 7 F HA -0.161 4.365 4.527 -0.001 0.000 0.302 7 F C 1.638 177.406 175.800 -0.053 0.000 1.073 7 F CA 0.445 58.123 58.000 -0.536 0.000 1.336 7 F CB 0.327 39.072 39.000 -0.425 0.000 1.040 7 F HN 0.028 nan 8.300 nan 0.000 0.507 8 D N -0.371 120.119 120.400 0.150 0.000 2.348 8 D HA -0.066 4.573 4.640 -0.002 0.000 0.211 8 D C 0.504 176.904 176.300 0.167 0.000 0.998 8 D CA 0.321 54.414 54.000 0.154 0.000 0.873 8 D CB -0.511 40.340 40.800 0.085 0.000 0.925 8 D HN 0.045 nan 8.370 nan 0.000 0.524 9 N N 2.348 121.153 118.700 0.173 0.000 2.438 9 N HA -0.017 4.722 4.740 -0.002 0.000 0.267 9 N C -1.492 174.171 175.510 0.254 0.000 1.222 9 N CA -1.289 51.869 53.050 0.179 0.000 0.930 9 N CB 1.502 40.086 38.487 0.161 0.000 1.083 9 N HN -0.057 nan 8.380 nan 0.000 0.476 10 P HA -0.151 nan 4.420 nan 0.000 0.219 10 P C 0.725 178.119 177.300 0.157 0.000 1.146 10 P CA 1.221 64.424 63.100 0.171 0.000 0.808 10 P CB 0.408 32.175 31.700 0.113 0.000 0.779 11 R N -1.682 118.901 120.500 0.138 0.000 2.115 11 R HA -0.103 4.236 4.340 -0.002 0.000 0.226 11 R C 2.311 178.673 176.300 0.103 0.000 1.100 11 R CA 1.202 57.351 56.100 0.082 0.000 0.980 11 R CB -0.778 29.550 30.300 0.047 0.000 0.875 11 R HN 0.273 nan 8.270 nan 0.000 0.445 12 W N 1.558 122.877 121.300 0.032 0.000 2.381 12 W HA -0.081 4.578 4.660 -0.000 0.000 0.301 12 W C 1.553 178.156 176.519 0.141 0.000 1.205 12 W CA 1.129 58.514 57.345 0.066 0.000 1.285 12 W CB -0.193 29.373 29.460 0.177 0.000 1.133 12 W HN -0.099 nan 8.180 nan 0.000 0.521 13 I N 0.456 121.161 120.570 0.226 0.000 2.163 13 I HA -0.170 3.999 4.170 -0.002 0.000 0.240 13 I C 2.712 178.880 176.117 0.084 0.000 1.081 13 I CA 1.700 63.074 61.300 0.123 0.000 1.353 13 I CB -1.296 36.888 38.000 0.306 0.000 1.054 13 I HN 0.137 nan 8.210 nan 0.000 0.407 14 G N 0.576 109.409 108.800 0.055 0.000 2.442 14 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.219 14 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.219 14 G C 1.743 176.621 174.900 -0.037 0.000 1.141 14 G CA 0.960 46.059 45.100 -0.002 0.000 0.763 14 G HN 0.294 nan 8.290 nan 0.000 0.554 15 R N -0.527 119.893 120.500 -0.133 0.000 2.083 15 R HA -0.139 4.200 4.340 -0.002 0.000 0.237 15 R C 2.322 178.508 176.300 -0.190 0.000 1.137 15 R CA 1.636 57.592 56.100 -0.239 0.000 0.951 15 R CB -0.418 29.598 30.300 -0.473 0.000 0.851 15 R HN 0.422 nan 8.270 nan 0.000 0.434 16 H N -0.170 118.796 119.070 -0.173 0.000 2.502 16 H HA -0.031 4.524 4.556 -0.002 0.000 0.283 16 H C 1.796 177.269 175.328 0.242 0.000 1.015 16 H CA 1.105 57.083 56.048 -0.118 0.000 1.298 16 H CB 0.135 29.550 29.762 -0.578 0.000 1.411 16 H HN 0.276 nan 8.280 nan 0.000 0.556 17 K N 0.482 121.022 120.400 0.234 0.000 2.057 17 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 17 K C 2.100 178.704 176.600 0.006 0.000 1.050 17 K CA 1.202 57.367 56.287 -0.204 0.000 0.935 17 K CB 0.032 32.147 32.500 -0.642 0.000 0.715 17 K HN 0.323 nan 8.250 nan 0.000 0.439 18 H N -0.111 118.945 119.070 -0.022 0.000 2.352 18 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 18 H C 1.884 177.281 175.328 0.114 0.000 1.097 18 H CA 2.200 58.258 56.048 0.017 0.000 1.311 18 H CB 0.144 29.905 29.762 -0.003 0.000 1.377 18 H HN 0.108 nan 8.280 nan 0.000 0.504 19 M N -0.417 119.383 119.600 0.335 0.000 2.175 19 M HA -0.092 4.387 4.480 -0.002 0.000 0.264 19 M C 2.206 178.683 176.300 0.296 0.000 1.063 19 M CA 1.110 56.631 55.300 0.367 0.000 1.119 19 M CB -1.188 31.618 32.600 0.343 0.000 1.377 19 M HN 0.374 nan 8.290 nan 0.000 0.415 20 F N 2.191 122.193 119.950 0.085 0.000 2.095 20 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 20 F C 2.070 177.770 175.800 -0.165 0.000 1.104 20 F CA 1.657 59.570 58.000 -0.145 0.000 1.232 20 F CB -0.349 38.599 39.000 -0.087 0.000 0.987 20 F HN 0.219 nan 8.300 nan 0.000 0.475 21 N N 0.109 118.827 118.700 0.030 0.000 2.166 21 N HA -0.216 4.523 4.740 -0.002 0.000 0.186 21 N C 1.840 177.206 175.510 -0.240 0.000 1.019 21 N CA 1.492 54.457 53.050 -0.141 0.000 0.856 21 N CB -0.894 37.529 38.487 -0.106 0.000 0.993 21 N HN 0.460 nan 8.380 nan 0.000 0.426 22 F N 1.593 121.362 119.950 -0.301 0.000 2.186 22 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 22 F C 1.859 177.516 175.800 -0.238 0.000 1.090 22 F CA 0.953 58.797 58.000 -0.260 0.000 1.307 22 F CB -0.269 38.612 39.000 -0.198 0.000 1.019 22 F HN -0.081 nan 8.300 nan 0.000 0.489 23 L N -0.256 120.665 121.223 -0.502 0.000 2.270 23 L HA -0.039 4.300 4.340 -0.002 0.000 0.210 23 L C 0.491 176.997 176.870 -0.608 0.000 1.104 23 L CA 0.768 55.231 54.840 -0.630 0.000 0.804 23 L CB -0.619 41.171 42.059 -0.448 0.000 0.937 23 L HN -0.006 nan 8.230 nan 0.000 0.450 24 D N 0.458 120.467 120.400 -0.652 0.000 2.608 24 D HA 0.059 4.698 4.640 -0.002 0.000 0.224 24 D C 1.467 177.439 176.300 -0.547 0.000 1.123 24 D CA -0.053 53.585 54.000 -0.602 0.000 1.030 24 D CB 0.516 40.919 40.800 -0.661 0.000 1.093 24 D HN 0.057 nan 8.370 nan 0.000 0.497 25 V N 0.612 120.262 119.914 -0.440 0.000 2.490 25 V HA -0.186 3.933 4.120 -0.002 0.000 0.250 25 V C 1.255 177.242 176.094 -0.178 0.000 1.061 25 V CA 1.517 63.613 62.300 -0.340 0.000 1.064 25 V CB -0.769 30.907 31.823 -0.246 0.000 0.670 25 V HN 0.326 nan 8.190 nan 0.000 0.461 26 N N -1.085 117.542 118.700 -0.121 0.000 2.322 26 N HA 0.115 4.854 4.740 -0.002 0.000 0.194 26 N C -0.366 175.252 175.510 0.179 0.000 1.126 26 N CA 0.306 53.389 53.050 0.055 0.000 0.845 26 N CB -0.145 38.324 38.487 -0.030 0.000 0.976 26 N HN 0.707 nan 8.380 nan 0.000 0.475 27 H N -0.706 118.298 119.070 -0.110 0.000 2.677 27 H HA -0.135 4.420 4.556 -0.002 0.000 0.321 27 H C 0.020 175.316 175.328 -0.052 0.000 1.171 27 H CA 0.191 56.192 56.048 -0.079 0.000 1.139 27 H CB -1.988 27.740 29.762 -0.057 0.000 1.515 27 H HN 0.349 nan 8.280 nan 0.000 0.423 28 N N 0.111 118.811 118.700 0.001 0.000 2.353 28 N HA 0.125 4.864 4.740 -0.002 0.000 0.185 28 N C 1.794 177.335 175.510 0.051 0.000 1.098 28 N CA 0.994 54.052 53.050 0.014 0.000 0.872 28 N CB 0.602 39.075 38.487 -0.024 0.000 0.970 28 N HN 0.764 nan 8.380 nan 0.000 0.467 29 G N 0.721 109.569 108.800 0.080 0.000 2.155 29 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.257 29 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.257 29 G C -0.016 175.067 174.900 0.305 0.000 0.983 29 G CA 0.540 45.773 45.100 0.222 0.000 0.676 29 G HN 0.384 nan 8.290 nan 0.000 0.528 30 K N -0.493 119.989 120.400 0.137 0.000 2.562 30 K HA 0.667 4.986 4.320 -0.002 0.000 0.267 30 K C -0.256 176.289 176.600 -0.091 0.000 0.938 30 K CA -0.712 55.648 56.287 0.121 0.000 0.840 30 K CB 2.250 34.800 32.500 0.084 0.000 1.390 30 K HN 0.487 nan 8.250 nan 0.000 0.428 31 I N -1.655 118.856 120.570 -0.099 0.000 2.865 31 I HA 0.630 4.799 4.170 -0.002 0.000 0.302 31 I C -0.427 175.633 176.117 -0.095 0.000 1.140 31 I CA -0.738 60.441 61.300 -0.201 0.000 1.021 31 I CB 2.279 40.037 38.000 -0.403 0.000 1.233 31 I HN 0.640 nan 8.210 nan 0.000 0.427 32 S N 3.548 119.181 115.700 -0.111 0.000 2.677 32 S HA 0.504 4.973 4.470 -0.002 0.000 0.304 32 S C 0.362 174.899 174.600 -0.106 0.000 1.108 32 S CA -0.785 57.375 58.200 -0.068 0.000 0.944 32 S CB 2.155 65.338 63.200 -0.028 0.000 1.127 32 S HN 0.799 nan 8.310 nan 0.000 0.511 33 L N 1.218 122.374 121.223 -0.111 0.000 2.093 33 L HA 0.030 4.369 4.340 -0.002 0.000 0.208 33 L C 1.491 178.334 176.870 -0.044 0.000 1.085 33 L CA 2.107 56.826 54.840 -0.201 0.000 0.755 33 L CB -1.305 40.455 42.059 -0.497 0.000 0.904 33 L HN 0.852 nan 8.230 nan 0.000 0.435 34 D N -0.504 119.973 120.400 0.128 0.000 2.116 34 D HA -0.240 4.399 4.640 -0.002 0.000 0.193 34 D C 1.977 178.361 176.300 0.141 0.000 0.998 34 D CA 1.889 56.036 54.000 0.245 0.000 0.836 34 D CB -0.120 40.784 40.800 0.172 0.000 0.951 34 D HN 0.512 nan 8.370 nan 0.000 0.449 35 E N -0.221 119.992 120.200 0.022 0.000 2.047 35 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 35 E C 2.064 178.652 176.600 -0.020 0.000 0.987 35 E CA 0.728 57.117 56.400 -0.019 0.000 0.799 35 E CB -0.046 29.581 29.700 -0.122 0.000 0.752 35 E HN 0.198 nan 8.360 nan 0.000 0.449 36 M N 0.583 120.100 119.600 -0.138 0.000 2.080 36 M HA -0.142 4.337 4.480 -0.002 0.000 0.260 36 M C 2.451 178.731 176.300 -0.034 0.000 1.068 36 M CA 1.295 56.454 55.300 -0.234 0.000 1.109 36 M CB -0.917 31.339 32.600 -0.573 0.000 1.342 36 M HN 0.038 nan 8.290 nan 0.000 0.405 37 V N -1.349 118.591 119.914 0.043 0.000 2.809 37 V HA -0.235 3.884 4.120 -0.002 0.000 0.256 37 V C 2.166 178.318 176.094 0.098 0.000 1.080 37 V CA 1.108 63.465 62.300 0.094 0.000 1.102 37 V CB -1.123 30.807 31.823 0.178 0.000 0.705 37 V HN 0.334 nan 8.190 nan 0.000 0.475 38 Y N 1.344 121.668 120.300 0.041 0.000 2.184 38 Y HA -0.188 4.361 4.550 -0.002 0.000 0.290 38 Y C 2.676 178.600 175.900 0.040 0.000 1.129 38 Y CA 2.228 60.348 58.100 0.034 0.000 1.144 38 Y CB -0.041 38.422 38.460 0.006 0.000 0.995 38 Y HN 0.105 nan 8.280 nan 0.000 0.513 39 K N 0.328 120.866 120.400 0.230 0.000 2.044 39 K HA -0.253 4.066 4.320 -0.002 0.000 0.210 39 K C 2.186 178.881 176.600 0.159 0.000 1.049 39 K CA 1.464 57.852 56.287 0.169 0.000 0.927 39 K CB -0.485 32.067 32.500 0.086 0.000 0.713 39 K HN 0.395 nan 8.250 nan 0.000 0.443 40 A N 0.765 123.697 122.820 0.186 0.000 1.851 40 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 40 A C 2.231 179.977 177.584 0.271 0.000 1.195 40 A CA 2.342 54.569 52.037 0.315 0.000 0.622 40 A CB -0.874 18.257 19.000 0.219 0.000 0.831 40 A HN 0.431 nan 8.150 nan 0.000 0.444 41 S N -0.336 115.435 115.700 0.117 0.000 2.402 41 S HA -0.143 4.326 4.470 -0.002 0.000 0.229 41 S C 1.792 176.363 174.600 -0.048 0.000 1.021 41 S CA 1.148 59.367 58.200 0.033 0.000 0.974 41 S CB -0.399 62.758 63.200 -0.071 0.000 0.800 41 S HN 0.663 nan 8.310 nan 0.000 0.484 42 D N 1.712 122.044 120.400 -0.114 0.000 2.092 42 D HA -0.084 4.555 4.640 -0.002 0.000 0.193 42 D C 1.793 178.102 176.300 0.015 0.000 0.994 42 D CA 1.054 55.005 54.000 -0.081 0.000 0.828 42 D CB -0.290 40.509 40.800 -0.002 0.000 0.963 42 D HN 0.337 nan 8.370 nan 0.000 0.450 43 I N 0.647 121.258 120.570 0.069 0.000 2.076 43 I HA -0.288 3.881 4.170 -0.002 0.000 0.237 43 I C 2.660 178.820 176.117 0.072 0.000 1.059 43 I CA 1.584 62.938 61.300 0.091 0.000 1.317 43 I CB -0.547 37.555 38.000 0.170 0.000 1.037 43 I HN 0.018 nan 8.210 nan 0.000 0.398 44 V N -0.875 119.073 119.914 0.057 0.000 2.490 44 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 44 V C 2.122 178.216 176.094 -0.001 0.000 1.061 44 V CA 1.549 63.843 62.300 -0.010 0.000 1.064 44 V CB -0.747 30.981 31.823 -0.159 0.000 0.670 44 V HN 0.348 nan 8.190 nan 0.000 0.461 45 I N 0.873 121.445 120.570 0.003 0.000 2.296 45 I HA -0.035 4.134 4.170 -0.002 0.000 0.242 45 I C 2.303 178.422 176.117 0.003 0.000 1.087 45 I CA 1.388 62.687 61.300 -0.001 0.000 1.393 45 I CB -0.465 37.526 38.000 -0.015 0.000 1.093 45 I HN 0.296 nan 8.210 nan 0.000 0.421 46 N N 0.753 119.456 118.700 0.004 0.000 2.463 46 N HA -0.022 4.717 4.740 -0.002 0.000 0.181 46 N C 0.943 176.461 175.510 0.015 0.000 1.078 46 N CA 0.838 53.894 53.050 0.010 0.000 0.902 46 N CB -0.135 38.360 38.487 0.014 0.000 0.970 46 N HN 0.529 nan 8.380 nan 0.000 0.451 47 N N -0.459 118.253 118.700 0.019 0.000 2.503 47 N HA 0.239 4.978 4.740 -0.002 0.000 0.210 47 N C 0.622 176.145 175.510 0.022 0.000 1.077 47 N CA 0.030 53.092 53.050 0.019 0.000 0.855 47 N CB 0.795 39.295 38.487 0.021 0.000 1.323 47 N HN -0.028 nan 8.380 nan 0.000 0.452 48 L N 0.287 121.527 121.223 0.028 0.000 2.857 48 L HA 0.421 4.760 4.340 -0.002 0.000 0.249 48 L C 0.595 177.475 176.870 0.016 0.000 1.172 48 L CA -0.260 54.596 54.840 0.027 0.000 0.980 48 L CB 0.536 42.622 42.059 0.045 0.000 1.299 48 L HN 0.106 nan 8.230 nan 0.000 0.535 49 G N 1.380 110.188 108.800 0.013 0.000 2.356 49 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.296 49 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.296 49 G C 0.479 175.386 174.900 0.011 0.000 1.022 49 G CA 0.311 45.418 45.100 0.011 0.000 0.961 49 G HN 0.541 nan 8.290 nan 0.000 0.510 50 A N -0.071 122.753 122.820 0.007 0.000 2.425 50 A HA 0.737 5.057 4.320 -0.002 0.000 0.242 50 A C 1.144 178.738 177.584 0.016 0.000 1.077 50 A CA 0.917 52.960 52.037 0.010 0.000 0.781 50 A CB 0.295 19.295 19.000 -0.000 0.000 1.020 50 A HN 1.808 nan 8.150 nan 0.000 0.494 51 T N -0.439 114.129 114.554 0.023 0.000 2.874 51 T HA 0.452 4.801 4.350 -0.002 0.000 0.281 51 T C -1.986 172.730 174.700 0.027 0.000 0.994 51 T CA -1.403 60.712 62.100 0.024 0.000 1.015 51 T CB 0.828 69.712 68.868 0.026 0.000 1.028 51 T HN 0.312 nan 8.240 nan 0.000 0.523 52 P HA -0.093 nan 4.420 nan 0.000 0.216 52 P C 1.433 178.754 177.300 0.035 0.000 1.153 52 P CA 1.127 64.242 63.100 0.025 0.000 0.858 52 P CB 0.118 31.830 31.700 0.019 0.000 0.789 53 E N -0.769 119.453 120.200 0.036 0.000 2.072 53 E HA -0.204 4.146 4.350 -0.002 0.000 0.191 53 E C 2.159 178.795 176.600 0.060 0.000 0.985 53 E CA 0.952 57.378 56.400 0.044 0.000 0.801 53 E CB -0.230 29.494 29.700 0.039 0.000 0.750 53 E HN 0.342 nan 8.360 nan 0.000 0.452 54 Q N -0.302 119.534 119.800 0.061 0.000 2.124 54 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 54 Q C 2.140 178.203 176.000 0.105 0.000 0.977 54 Q CA 1.171 57.022 55.803 0.079 0.000 0.850 54 Q CB -0.066 28.709 28.738 0.061 0.000 0.901 54 Q HN 0.231 nan 8.270 nan 0.000 0.429 55 A N 1.250 124.119 122.820 0.082 0.000 1.898 55 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 55 A C 2.079 179.735 177.584 0.120 0.000 1.181 55 A CA 1.161 53.257 52.037 0.098 0.000 0.620 55 A CB -0.271 18.761 19.000 0.054 0.000 0.819 55 A HN 0.015 nan 8.150 nan 0.000 0.442 56 K N 0.110 120.561 120.400 0.084 0.000 2.002 56 K HA -0.152 4.167 4.320 -0.002 0.000 0.209 56 K C 2.240 178.891 176.600 0.085 0.000 1.048 56 K CA 1.757 58.087 56.287 0.070 0.000 0.930 56 K CB -0.451 32.080 32.500 0.051 0.000 0.714 56 K HN 0.535 nan 8.250 nan 0.000 0.438 57 R N -0.249 120.312 120.500 0.102 0.000 2.091 57 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 57 R C 2.428 178.811 176.300 0.137 0.000 1.136 57 R CA 1.587 57.753 56.100 0.109 0.000 0.959 57 R CB -0.429 29.941 30.300 0.117 0.000 0.856 57 R HN 0.399 nan 8.270 nan 0.000 0.437 58 H N 0.550 119.669 119.070 0.081 0.000 2.357 58 H HA -0.122 4.433 4.556 -0.002 0.000 0.301 58 H C 2.003 177.340 175.328 0.014 0.000 1.082 58 H CA 1.731 57.835 56.048 0.094 0.000 1.342 58 H CB 0.126 29.969 29.762 0.136 0.000 1.389 58 H HN 0.103 nan 8.280 nan 0.000 0.511 59 K N 0.731 121.164 120.400 0.056 0.000 2.026 59 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 59 K C 1.511 178.082 176.600 -0.049 0.000 1.048 59 K CA 1.785 58.066 56.287 -0.009 0.000 0.929 59 K CB -0.214 32.319 32.500 0.055 0.000 0.713 59 K HN 0.335 nan 8.250 nan 0.000 0.439 60 D N 0.537 120.932 120.400 -0.008 0.000 2.149 60 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 60 D C 1.798 178.068 176.300 -0.049 0.000 0.990 60 D CA 1.372 55.372 54.000 -0.001 0.000 0.839 60 D CB -0.165 40.651 40.800 0.025 0.000 0.948 60 D HN 0.365 nan 8.370 nan 0.000 0.460 61 A N 0.630 123.388 122.820 -0.103 0.000 1.877 61 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 61 A C 2.565 179.954 177.584 -0.325 0.000 1.186 61 A CA 1.253 53.200 52.037 -0.149 0.000 0.620 61 A CB -0.755 18.178 19.000 -0.111 0.000 0.822 61 A HN 0.145 nan 8.150 nan 0.000 0.443 62 V N 0.164 119.733 119.914 -0.576 0.000 2.358 62 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 62 V C 2.514 178.528 176.094 -0.133 0.000 1.047 62 V CA 2.272 64.201 62.300 -0.619 0.000 1.035 62 V CB -0.759 30.695 31.823 -0.615 0.000 0.658 62 V HN 0.787 nan 8.190 nan 0.000 0.452 63 E N 0.593 120.745 120.200 -0.079 0.000 2.033 63 E HA -0.296 4.053 4.350 -0.002 0.000 0.199 63 E C 2.250 178.828 176.600 -0.037 0.000 1.011 63 E CA 1.811 58.203 56.400 -0.013 0.000 0.815 63 E CB -0.306 29.423 29.700 0.048 0.000 0.755 63 E HN 0.528 nan 8.360 nan 0.000 0.451 64 A N 0.540 123.338 122.820 -0.037 0.000 1.908 64 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 64 A C 2.051 179.596 177.584 -0.065 0.000 1.181 64 A CA 1.577 53.590 52.037 -0.039 0.000 0.627 64 A CB -1.020 17.975 19.000 -0.009 0.000 0.818 64 A HN 0.532 nan 8.150 nan 0.000 0.445 65 F N -0.252 119.548 119.950 -0.250 0.000 2.025 65 F HA -0.193 4.333 4.527 -0.002 0.000 0.297 65 F C 1.937 177.452 175.800 -0.475 0.000 1.132 65 F CA 2.000 59.774 58.000 -0.377 0.000 1.191 65 F CB -0.660 38.017 39.000 -0.539 0.000 0.963 65 F HN 0.219 nan 8.300 nan 0.000 0.481 66 F N 0.164 119.981 119.950 -0.221 0.000 2.502 66 F HA 0.046 4.572 4.527 -0.001 0.000 0.298 66 F C 2.548 178.159 175.800 -0.315 0.000 1.111 66 F CA 0.845 58.659 58.000 -0.310 0.000 1.445 66 F CB -1.047 37.897 39.000 -0.094 0.000 1.081 66 F HN 0.095 nan 8.300 nan 0.000 0.558 67 G N -0.208 108.512 108.800 -0.133 0.000 2.421 67 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.217 67 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.217 67 G C 2.002 176.772 174.900 -0.217 0.000 1.143 67 G CA 0.689 45.693 45.100 -0.161 0.000 0.784 67 G HN 0.457 nan 8.290 nan 0.000 0.541 68 G N 0.698 109.316 108.800 -0.303 0.000 2.471 68 G HA2 0.151 4.110 3.960 -0.002 0.000 0.219 68 G HA3 0.151 4.110 3.960 -0.002 0.000 0.219 68 G C 1.583 176.212 174.900 -0.451 0.000 1.125 68 G CA 1.098 45.988 45.100 -0.350 0.000 0.775 68 G HN 0.612 nan 8.290 nan 0.000 0.548 69 A N -0.419 122.070 122.820 -0.552 0.000 2.337 69 A HA 0.506 4.825 4.320 -0.002 0.000 0.227 69 A C 1.926 179.313 177.584 -0.328 0.000 1.259 69 A CA 1.102 52.775 52.037 -0.607 0.000 0.870 69 A CB -0.433 18.048 19.000 -0.865 0.000 0.927 69 A HN 1.462 nan 8.150 nan 0.000 0.497 70 G N -1.311 107.347 108.800 -0.236 0.000 2.176 70 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.253 70 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.253 70 G C 0.268 175.112 174.900 -0.094 0.000 0.979 70 G CA 0.318 45.330 45.100 -0.147 0.000 0.641 70 G HN 0.412 nan 8.290 nan 0.000 0.530 71 M N 0.466 120.019 119.600 -0.078 0.000 2.243 71 M HA 0.472 4.951 4.480 -0.002 0.000 0.341 71 M C 0.549 176.778 176.300 -0.119 0.000 1.130 71 M CA 0.718 55.990 55.300 -0.046 0.000 1.162 71 M CB 0.762 33.372 32.600 0.016 0.000 1.497 71 M HN 0.144 nan 8.290 nan 0.000 0.456 72 K N 1.506 121.835 120.400 -0.119 0.000 2.512 72 K HA 0.417 4.736 4.320 -0.002 0.000 0.263 72 K C -1.632 174.886 176.600 -0.136 0.000 0.966 72 K CA -0.876 55.316 56.287 -0.158 0.000 0.851 72 K CB 1.939 34.406 32.500 -0.055 0.000 1.395 72 K HN 0.431 nan 8.250 nan 0.000 0.440 73 Y N 0.238 120.540 120.300 0.003 0.000 2.610 73 Y HA 0.051 4.600 4.550 -0.001 0.000 0.332 73 Y C 1.678 177.578 175.900 -0.001 0.000 1.201 73 Y CA 1.685 59.786 58.100 0.002 0.000 1.465 73 Y CB 0.694 39.156 38.460 0.004 0.000 1.283 73 Y HN 1.012 nan 8.280 nan 0.000 0.563 74 G N 1.319 110.219 108.800 0.168 0.000 2.245 74 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.264 74 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.264 74 G C -0.303 174.627 174.900 0.050 0.000 0.985 74 G CA 0.202 45.354 45.100 0.087 0.000 0.625 74 G HN 0.528 nan 8.290 nan 0.000 0.536 75 V N 1.189 121.127 119.914 0.041 0.000 2.547 75 V HA 0.535 4.654 4.120 -0.002 0.000 0.299 75 V C 0.164 176.268 176.094 0.018 0.000 1.040 75 V CA -0.773 61.541 62.300 0.023 0.000 0.913 75 V CB 1.777 33.608 31.823 0.014 0.000 0.992 75 V HN 0.360 nan 8.190 nan 0.000 0.449 76 E N 2.041 122.255 120.200 0.023 0.000 2.175 76 E HA 0.442 4.791 4.350 -0.002 0.000 0.278 76 E C -0.876 175.759 176.600 0.059 0.000 0.969 76 E CA -0.486 55.932 56.400 0.030 0.000 0.796 76 E CB 1.717 31.432 29.700 0.026 0.000 1.104 76 E HN 0.615 nan 8.360 nan 0.000 0.395 77 T N 3.055 117.665 114.554 0.094 0.000 2.756 77 T HA 0.161 4.511 4.350 -0.002 0.000 0.290 77 T C -0.357 174.499 174.700 0.260 0.000 0.985 77 T CA -0.996 61.201 62.100 0.162 0.000 0.955 77 T CB 0.554 69.555 68.868 0.221 0.000 0.930 77 T HN 0.448 nan 8.240 nan 0.000 0.451 78 D N 1.431 121.949 120.400 0.197 0.000 2.387 78 D HA 0.036 4.675 4.640 -0.002 0.000 0.251 78 D C 1.306 177.657 176.300 0.085 0.000 1.141 78 D CA -1.136 52.998 54.000 0.223 0.000 0.987 78 D CB 0.651 41.532 40.800 0.135 0.000 1.116 78 D HN 0.608 nan 8.370 nan 0.000 0.491 79 W N 0.843 121.910 121.300 -0.388 0.000 2.290 79 W HA -0.207 4.452 4.660 -0.001 0.000 0.328 79 W C -1.302 175.071 176.519 -0.244 0.000 1.272 79 W CA 1.781 58.672 57.345 -0.756 0.000 1.262 79 W CB -1.548 27.487 29.460 -0.709 0.000 1.151 79 W HN 0.352 nan 8.180 nan 0.000 0.473 80 P HA -0.201 nan 4.420 nan 0.000 0.215 80 P C 1.736 178.836 177.300 -0.332 0.000 1.157 80 P CA 3.457 66.309 63.100 -0.413 0.000 0.874 80 P CB -0.637 30.987 31.700 -0.127 0.000 0.790 81 A N -2.249 120.471 122.820 -0.167 0.000 2.015 81 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 81 A C 2.216 179.745 177.584 -0.092 0.000 1.163 81 A CA 1.259 53.238 52.037 -0.096 0.000 0.646 81 A CB -1.690 17.303 19.000 -0.012 0.000 0.806 81 A HN 0.165 nan 8.150 nan 0.000 0.448 82 Y N -0.450 119.696 120.300 -0.256 0.000 2.130 82 Y HA -0.067 4.482 4.550 -0.001 0.000 0.287 82 Y C 1.996 177.737 175.900 -0.264 0.000 1.124 82 Y CA 1.614 59.617 58.100 -0.162 0.000 1.118 82 Y CB -0.343 38.080 38.460 -0.063 0.000 0.994 82 Y HN 0.239 nan 8.280 nan 0.000 0.497 83 I N 0.748 120.913 120.570 -0.676 0.000 2.226 83 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 83 I C 2.236 178.128 176.117 -0.374 0.000 1.100 83 I CA 1.775 62.649 61.300 -0.710 0.000 1.374 83 I CB -0.618 36.731 38.000 -1.084 0.000 1.057 83 I HN 0.327 nan 8.210 nan 0.000 0.413 84 E N 0.499 120.496 120.200 -0.339 0.000 2.038 84 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 84 E C 2.273 178.747 176.600 -0.211 0.000 1.000 84 E CA 1.762 58.030 56.400 -0.220 0.000 0.803 84 E CB -1.061 28.530 29.700 -0.181 0.000 0.750 84 E HN 0.489 nan 8.360 nan 0.000 0.448 85 G N -0.631 108.030 108.800 -0.231 0.000 2.442 85 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.219 85 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.219 85 G C 1.351 176.051 174.900 -0.332 0.000 1.141 85 G CA 0.796 45.740 45.100 -0.260 0.000 0.763 85 G HN 0.387 nan 8.290 nan 0.000 0.554 86 W N 1.187 122.197 121.300 -0.483 0.000 2.392 86 W HA 0.040 4.699 4.660 -0.002 0.000 0.279 86 W C 2.585 178.930 176.519 -0.289 0.000 1.225 86 W CA 1.078 58.147 57.345 -0.460 0.000 1.233 86 W CB 0.305 29.347 29.460 -0.697 0.000 1.122 86 W HN 0.044 nan 8.180 nan 0.000 0.561 87 K N 0.328 120.628 120.400 -0.166 0.000 2.002 87 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 87 K C 1.797 178.235 176.600 -0.271 0.000 1.048 87 K CA 1.605 57.541 56.287 -0.585 0.000 0.930 87 K CB -0.908 31.291 32.500 -0.502 0.000 0.714 87 K HN 0.210 nan 8.250 nan 0.000 0.438 88 K N 1.337 121.616 120.400 -0.200 0.000 2.026 88 K HA -0.088 4.231 4.320 -0.002 0.000 0.208 88 K C 2.269 178.751 176.600 -0.197 0.000 1.048 88 K CA 0.883 57.077 56.287 -0.154 0.000 0.929 88 K CB -0.205 32.194 32.500 -0.170 0.000 0.713 88 K HN 0.040 nan 8.250 nan 0.000 0.439 89 L N 0.593 121.614 121.223 -0.336 0.000 1.990 89 L HA -0.239 4.100 4.340 -0.002 0.000 0.213 89 L C 2.434 179.091 176.870 -0.356 0.000 1.072 89 L CA 1.869 56.425 54.840 -0.474 0.000 0.755 89 L CB -0.681 40.805 42.059 -0.955 0.000 0.889 89 L HN 0.410 nan 8.230 nan 0.000 0.432 90 A N -0.247 122.478 122.820 -0.160 0.000 1.851 90 A HA -0.300 4.019 4.320 -0.002 0.000 0.216 90 A C 2.357 179.887 177.584 -0.090 0.000 1.195 90 A CA 2.963 54.954 52.037 -0.077 0.000 0.622 90 A CB -1.309 18.005 19.000 0.523 0.000 0.831 90 A HN 0.640 nan 8.150 nan 0.000 0.444 91 T N -1.738 112.877 114.554 0.103 0.000 2.652 91 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 91 T C 1.439 176.111 174.700 -0.047 0.000 1.039 91 T CA 1.949 64.075 62.100 0.042 0.000 1.153 91 T CB -0.766 68.159 68.868 0.095 0.000 0.863 91 T HN 0.362 nan 8.240 nan 0.000 0.428 92 D N 0.927 121.279 120.400 -0.080 0.000 2.182 92 D HA -0.058 4.581 4.640 -0.002 0.000 0.201 92 D C 2.150 178.398 176.300 -0.087 0.000 0.986 92 D CA 1.316 55.265 54.000 -0.084 0.000 0.847 92 D CB -0.392 40.341 40.800 -0.112 0.000 0.942 92 D HN 0.606 nan 8.370 nan 0.000 0.467 93 E N 0.013 120.111 120.200 -0.169 0.000 2.072 93 E HA 0.008 4.358 4.350 -0.002 0.000 0.190 93 E C 2.060 178.632 176.600 -0.048 0.000 0.982 93 E CA 0.409 56.711 56.400 -0.164 0.000 0.803 93 E CB -0.090 29.313 29.700 -0.495 0.000 0.755 93 E HN 0.219 nan 8.360 nan 0.000 0.453 94 L N 0.424 121.599 121.223 -0.080 0.000 2.376 94 L HA -0.071 4.269 4.340 -0.002 0.000 0.219 94 L C 2.189 179.135 176.870 0.127 0.000 1.133 94 L CA 0.756 55.621 54.840 0.041 0.000 0.816 94 L CB -0.196 41.850 42.059 -0.022 0.000 0.933 94 L HN 0.155 nan 8.230 nan 0.000 0.449 95 E N 0.913 121.146 120.200 0.055 0.000 2.028 95 E HA -0.162 4.187 4.350 -0.002 0.000 0.190 95 E C 2.104 178.743 176.600 0.065 0.000 0.984 95 E CA 1.278 57.706 56.400 0.047 0.000 0.800 95 E CB 0.122 29.827 29.700 0.009 0.000 0.758 95 E HN 0.197 nan 8.360 nan 0.000 0.448 96 K N -0.571 119.870 120.400 0.067 0.000 2.063 96 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 96 K C 2.261 178.923 176.600 0.104 0.000 1.048 96 K CA 1.527 57.857 56.287 0.071 0.000 0.928 96 K CB -0.487 32.060 32.500 0.078 0.000 0.713 96 K HN 0.239 nan 8.250 nan 0.000 0.442 97 Y N 1.508 121.829 120.300 0.035 0.000 2.165 97 Y HA -0.275 4.274 4.550 -0.002 0.000 0.286 97 Y C 2.143 178.062 175.900 0.032 0.000 1.155 97 Y CA 1.517 59.648 58.100 0.052 0.000 1.164 97 Y CB -0.363 38.142 38.460 0.075 0.000 0.978 97 Y HN 0.052 nan 8.280 nan 0.000 0.513 98 A N -0.003 122.829 122.820 0.021 0.000 2.067 98 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 98 A C 1.950 179.470 177.584 -0.107 0.000 1.158 98 A CA 1.568 53.560 52.037 -0.074 0.000 0.661 98 A CB -0.442 18.580 19.000 0.036 0.000 0.801 98 A HN 0.537 nan 8.150 nan 0.000 0.452 99 K N -0.987 119.373 120.400 -0.067 0.000 2.387 99 K HA 0.089 4.408 4.320 -0.002 0.000 0.198 99 K C 0.393 176.951 176.600 -0.070 0.000 1.022 99 K CA 0.228 56.482 56.287 -0.055 0.000 1.128 99 K CB 0.113 32.600 32.500 -0.021 0.000 0.853 99 K HN 0.398 nan 8.250 nan 0.000 0.523 100 N N 2.436 121.062 118.700 -0.123 0.000 2.693 100 N HA -0.237 4.502 4.740 -0.002 0.000 0.249 100 N C -0.790 174.699 175.510 -0.036 0.000 1.119 100 N CA 0.775 53.761 53.050 -0.108 0.000 0.717 100 N CB -0.780 37.650 38.487 -0.096 0.000 1.071 100 N HN 0.500 nan 8.380 nan 0.000 0.555 101 E N 0.180 120.375 120.200 -0.009 0.000 2.283 101 E HA 0.325 4.674 4.350 -0.002 0.000 0.278 101 E C -2.340 174.291 176.600 0.052 0.000 1.027 101 E CA -2.089 54.323 56.400 0.019 0.000 0.843 101 E CB 0.783 30.494 29.700 0.020 0.000 1.062 101 E HN 0.126 nan 8.360 nan 0.000 0.401 102 P HA -0.030 nan 4.420 nan 0.000 0.262 102 P C -0.760 176.606 177.300 0.110 0.000 1.199 102 P CA 0.207 63.356 63.100 0.081 0.000 0.763 102 P CB 0.453 32.193 31.700 0.066 0.000 0.790 103 T N 0.711 115.359 114.554 0.157 0.000 2.868 103 T HA 0.203 4.552 4.350 -0.002 0.000 0.292 103 T C 1.468 176.294 174.700 0.210 0.000 1.028 103 T CA -0.712 61.506 62.100 0.196 0.000 1.059 103 T CB 0.431 69.471 68.868 0.287 0.000 0.991 103 T HN 0.144 nan 8.240 nan 0.000 0.531 104 L N 0.856 122.217 121.223 0.229 0.000 2.131 104 L HA -0.009 4.330 4.340 -0.002 0.000 0.210 104 L C 2.517 179.599 176.870 0.354 0.000 1.092 104 L CA 0.863 55.862 54.840 0.265 0.000 0.759 104 L CB -0.675 41.546 42.059 0.271 0.000 0.903 104 L HN 0.642 nan 8.230 nan 0.000 0.435 105 I N 0.490 121.318 120.570 0.430 0.000 2.315 105 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 105 I C 2.691 178.968 176.117 0.267 0.000 1.117 105 I CA 1.304 62.818 61.300 0.356 0.000 1.404 105 I CB -0.286 37.987 38.000 0.454 0.000 1.071 105 I HN 0.141 nan 8.210 nan 0.000 0.419 106 R N 1.091 121.738 120.500 0.245 0.000 2.075 106 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 106 R C 2.043 178.431 176.300 0.146 0.000 1.126 106 R CA 2.023 58.219 56.100 0.159 0.000 0.963 106 R CB -1.077 29.311 30.300 0.146 0.000 0.858 106 R HN 0.455 nan 8.270 nan 0.000 0.435 107 I N -0.462 120.215 120.570 0.177 0.000 2.315 107 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 107 I C 1.995 178.255 176.117 0.238 0.000 1.117 107 I CA 0.975 62.375 61.300 0.166 0.000 1.404 107 I CB -0.411 37.673 38.000 0.140 0.000 1.071 107 I HN 0.318 nan 8.210 nan 0.000 0.419 108 W N 2.054 123.370 121.300 0.027 0.000 2.379 108 W HA -0.070 4.588 4.660 -0.002 0.000 0.307 108 W C 2.355 178.930 176.519 0.093 0.000 1.200 108 W CA 1.560 58.906 57.345 0.002 0.000 1.297 108 W CB -1.135 28.244 29.460 -0.133 0.000 1.140 108 W HN 0.082 nan 8.180 nan 0.000 0.507 109 G N 0.307 109.223 108.800 0.194 0.000 2.440 109 G HA2 -0.318 3.642 3.960 -0.002 0.000 0.218 109 G HA3 -0.318 3.642 3.960 -0.002 0.000 0.218 109 G C 1.236 176.194 174.900 0.097 0.000 1.154 109 G CA 1.417 46.552 45.100 0.058 0.000 0.767 109 G HN 0.214 nan 8.290 nan 0.000 0.552 110 D N 0.793 121.242 120.400 0.082 0.000 2.117 110 D HA 0.004 4.643 4.640 -0.002 0.000 0.197 110 D C 2.801 179.213 176.300 0.186 0.000 0.987 110 D CA 1.249 55.299 54.000 0.083 0.000 0.829 110 D CB -0.412 40.428 40.800 0.067 0.000 0.961 110 D HN 0.308 nan 8.370 nan 0.000 0.460 111 A N 0.341 123.314 122.820 0.253 0.000 1.898 111 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 111 A C 2.113 179.905 177.584 0.346 0.000 1.181 111 A CA 0.931 53.147 52.037 0.298 0.000 0.620 111 A CB -0.714 18.495 19.000 0.349 0.000 0.819 111 A HN 0.247 nan 8.150 nan 0.000 0.442 112 L N -1.646 119.847 121.223 0.450 0.000 2.027 112 L HA -0.024 4.315 4.340 -0.002 0.000 0.206 112 L C 2.112 179.098 176.870 0.194 0.000 1.074 112 L CA 1.875 56.894 54.840 0.298 0.000 0.745 112 L CB -0.766 41.433 42.059 0.233 0.000 0.898 112 L HN 0.319 nan 8.230 nan 0.000 0.433 113 F N 0.132 120.096 119.950 0.024 0.000 2.269 113 F HA -0.178 4.348 4.527 -0.001 0.000 0.301 113 F C 2.301 178.119 175.800 0.029 0.000 1.082 113 F CA 1.588 59.596 58.000 0.014 0.000 1.360 113 F CB -0.710 38.292 39.000 0.004 0.000 1.041 113 F HN 0.288 nan 8.300 nan 0.000 0.512 114 D N 0.002 120.535 120.400 0.220 0.000 2.219 114 D HA -0.131 4.508 4.640 -0.002 0.000 0.205 114 D C 2.085 178.436 176.300 0.086 0.000 0.970 114 D CA 1.143 55.226 54.000 0.138 0.000 0.851 114 D CB -0.047 40.828 40.800 0.124 0.000 0.943 114 D HN 0.287 nan 8.370 nan 0.000 0.488 115 I N -0.831 119.779 120.570 0.067 0.000 2.429 115 I HA -0.123 4.046 4.170 -0.002 0.000 0.247 115 I C 2.236 178.354 176.117 0.003 0.000 1.099 115 I CA 0.276 61.590 61.300 0.023 0.000 1.422 115 I CB -0.040 37.951 38.000 -0.014 0.000 1.112 115 I HN -0.101 nan 8.210 nan 0.000 0.430 116 V N 0.179 120.074 119.914 -0.032 0.000 2.427 116 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 116 V C 0.817 176.881 176.094 -0.050 0.000 1.051 116 V CA 1.214 63.475 62.300 -0.064 0.000 1.048 116 V CB -0.722 30.995 31.823 -0.176 0.000 0.666 116 V HN 0.396 nan 8.190 nan 0.000 0.456 117 D N 0.611 120.990 120.400 -0.035 0.000 2.338 117 D HA 0.028 4.667 4.640 -0.002 0.000 0.255 117 D C 1.349 177.664 176.300 0.025 0.000 1.237 117 D CA 0.063 54.067 54.000 0.006 0.000 0.883 117 D CB 0.829 41.666 40.800 0.062 0.000 1.087 117 D HN 0.209 nan 8.370 nan 0.000 0.485 118 K N 3.040 123.452 120.400 0.021 0.000 2.218 118 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 118 K C 0.104 176.721 176.600 0.028 0.000 1.046 118 K CA 1.344 57.645 56.287 0.022 0.000 0.933 118 K CB 0.212 32.723 32.500 0.019 0.000 0.728 118 K HN 0.451 nan 8.250 nan 0.000 0.454 119 D N 0.690 121.111 120.400 0.035 0.000 2.339 119 D HA -0.034 4.605 4.640 -0.002 0.000 0.217 119 D C -0.216 176.110 176.300 0.044 0.000 1.050 119 D CA 0.187 54.208 54.000 0.036 0.000 0.856 119 D CB 0.317 41.139 40.800 0.036 0.000 0.922 119 D HN 0.253 nan 8.370 nan 0.000 0.518 120 Q N 0.119 119.950 119.800 0.053 0.000 2.434 120 Q HA -0.244 4.095 4.340 -0.002 0.000 0.299 120 Q C -0.078 175.962 176.000 0.067 0.000 1.286 120 Q CA 0.393 56.234 55.803 0.063 0.000 0.872 120 Q CB -1.829 26.939 28.738 0.051 0.000 1.193 120 Q HN 0.115 nan 8.270 nan 0.000 0.466 121 N N -0.922 117.824 118.700 0.075 0.000 2.291 121 N HA 0.264 5.003 4.740 -0.002 0.000 0.244 121 N C 0.630 176.189 175.510 0.082 0.000 1.216 121 N CA 0.882 53.971 53.050 0.066 0.000 0.879 121 N CB 0.867 39.384 38.487 0.049 0.000 1.167 121 N HN 0.452 nan 8.380 nan 0.000 0.515 122 G N -0.312 108.567 108.800 0.133 0.000 2.153 122 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.252 122 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.252 122 G C -0.039 175.006 174.900 0.242 0.000 0.994 122 G CA 0.345 45.540 45.100 0.159 0.000 0.698 122 G HN 0.713 nan 8.290 nan 0.000 0.521 123 A N -0.446 122.537 122.820 0.272 0.000 2.488 123 A HA 0.847 5.166 4.320 -0.002 0.000 0.298 123 A C -0.299 177.385 177.584 0.166 0.000 1.044 123 A CA -0.240 51.943 52.037 0.243 0.000 0.693 123 A CB 1.373 20.434 19.000 0.102 0.000 1.272 123 A HN 1.708 nan 8.150 nan 0.000 0.402 124 I N -0.159 120.483 120.570 0.119 0.000 2.646 124 I HA 0.827 4.996 4.170 -0.002 0.000 0.299 124 I C 0.331 176.560 176.117 0.186 0.000 1.036 124 I CA -0.534 60.789 61.300 0.038 0.000 1.074 124 I CB 2.248 40.134 38.000 -0.190 0.000 1.258 124 I HN 0.690 nan 8.210 nan 0.000 0.430 125 T N 1.697 116.346 114.554 0.158 0.000 2.732 125 T HA 0.193 4.542 4.350 -0.002 0.000 0.287 125 T C 0.869 175.641 174.700 0.120 0.000 0.993 125 T CA -0.459 61.752 62.100 0.185 0.000 0.966 125 T CB 1.172 70.083 68.868 0.072 0.000 1.047 125 T HN 0.711 nan 8.240 nan 0.000 0.527 126 L N 0.380 121.484 121.223 -0.199 0.000 2.072 126 L HA 0.059 4.398 4.340 -0.002 0.000 0.205 126 L C 2.067 178.816 176.870 -0.202 0.000 1.079 126 L CA 1.830 56.305 54.840 -0.607 0.000 0.752 126 L CB -1.206 40.441 42.059 -0.687 0.000 0.906 126 L HN 0.678 nan 8.230 nan 0.000 0.436 127 D N -0.185 120.150 120.400 -0.108 0.000 2.144 127 D HA -0.192 4.447 4.640 -0.002 0.000 0.199 127 D C 1.991 178.280 176.300 -0.017 0.000 0.984 127 D CA 1.424 55.389 54.000 -0.057 0.000 0.834 127 D CB 0.080 40.858 40.800 -0.038 0.000 0.955 127 D HN 0.577 nan 8.370 nan 0.000 0.465 128 E N -0.144 120.068 120.200 0.020 0.000 2.072 128 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 128 E C 2.044 178.711 176.600 0.112 0.000 0.982 128 E CA 0.284 56.712 56.400 0.047 0.000 0.803 128 E CB -0.175 29.546 29.700 0.035 0.000 0.755 128 E HN 0.452 nan 8.360 nan 0.000 0.453 129 W N 2.358 123.622 121.300 -0.059 0.000 2.402 129 W HA -0.127 4.532 4.660 -0.002 0.000 0.286 129 W C 1.468 177.990 176.519 0.004 0.000 1.221 129 W CA 0.946 58.288 57.345 -0.005 0.000 1.257 129 W CB 0.154 29.644 29.460 0.049 0.000 1.120 129 W HN -0.038 nan 8.180 nan 0.000 0.551 130 K N 0.288 120.638 120.400 -0.083 0.000 2.057 130 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 130 K C 2.371 178.870 176.600 -0.168 0.000 1.050 130 K CA 1.379 57.556 56.287 -0.183 0.000 0.935 130 K CB -0.482 31.951 32.500 -0.112 0.000 0.715 130 K HN 0.056 nan 8.250 nan 0.000 0.439 131 A N 1.167 123.937 122.820 -0.084 0.000 1.851 131 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 131 A C 2.128 179.668 177.584 -0.074 0.000 1.195 131 A CA 1.671 53.675 52.037 -0.056 0.000 0.622 131 A CB -0.978 18.018 19.000 -0.007 0.000 0.831 131 A HN 0.432 nan 8.150 nan 0.000 0.444 132 Y N 1.776 121.986 120.300 -0.151 0.000 2.097 132 Y HA -0.251 4.298 4.550 -0.002 0.000 0.282 132 Y C 2.966 178.739 175.900 -0.212 0.000 1.152 132 Y CA 2.870 60.878 58.100 -0.152 0.000 1.136 132 Y CB -0.983 37.394 38.460 -0.140 0.000 0.975 132 Y HN 0.466 nan 8.280 nan 0.000 0.498 133 T N -1.672 112.485 114.554 -0.661 0.000 2.720 133 T HA -0.223 4.126 4.350 -0.002 0.000 0.268 133 T C 1.822 176.272 174.700 -0.415 0.000 1.037 133 T CA 1.925 63.616 62.100 -0.682 0.000 1.144 133 T CB -0.485 67.941 68.868 -0.737 0.000 0.864 133 T HN 0.374 nan 8.240 nan 0.000 0.444 134 K N 1.227 121.446 120.400 -0.303 0.000 2.211 134 K HA 0.226 4.545 4.320 -0.002 0.000 0.203 134 K C 2.751 179.264 176.600 -0.144 0.000 1.050 134 K CA 0.950 57.132 56.287 -0.175 0.000 0.945 134 K CB -0.351 32.072 32.500 -0.129 0.000 0.732 134 K HN 0.494 nan 8.250 nan 0.000 0.451 135 A N 1.438 124.144 122.820 -0.191 0.000 1.872 135 A HA -0.046 4.273 4.320 -0.002 0.000 0.214 135 A C 2.354 179.864 177.584 -0.124 0.000 1.187 135 A CA 1.650 53.608 52.037 -0.132 0.000 0.614 135 A CB -0.589 18.341 19.000 -0.116 0.000 0.826 135 A HN 0.296 nan 8.150 nan 0.000 0.442 136 A N -1.982 120.683 122.820 -0.258 0.000 1.969 136 A HA 0.327 4.646 4.320 -0.002 0.000 0.218 136 A C 2.121 179.788 177.584 0.138 0.000 1.169 136 A CA 1.799 53.775 52.037 -0.101 0.000 0.635 136 A CB -0.914 17.910 19.000 -0.292 0.000 0.810 136 A HN 1.938 nan 8.150 nan 0.000 0.445 137 G N -1.327 107.501 108.800 0.047 0.000 2.175 137 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 137 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 137 G C 0.873 175.795 174.900 0.038 0.000 0.982 137 G CA 0.478 45.678 45.100 0.166 0.000 0.641 137 G HN 0.737 nan 8.290 nan 0.000 0.527 138 I N 0.189 120.670 120.570 -0.148 0.000 2.394 138 I HA 0.259 4.428 4.170 -0.002 0.000 0.251 138 I C 0.877 176.877 176.117 -0.195 0.000 1.136 138 I CA 1.126 62.158 61.300 -0.446 0.000 1.425 138 I CB -0.017 37.880 38.000 -0.172 0.000 1.079 138 I HN 0.272 nan 8.210 nan 0.000 0.425 139 I N -0.107 120.397 120.570 -0.111 0.000 2.545 139 I HA 0.154 4.323 4.170 -0.002 0.000 0.292 139 I C 0.117 176.192 176.117 -0.070 0.000 1.040 139 I CA -0.456 60.814 61.300 -0.051 0.000 1.068 139 I CB 2.033 39.998 38.000 -0.058 0.000 1.251 139 I HN -0.054 nan 8.210 nan 0.000 0.424 140 Q N 2.358 122.138 119.800 -0.032 0.000 2.391 140 Q HA 0.160 4.499 4.340 -0.002 0.000 0.243 140 Q C 0.171 176.155 176.000 -0.027 0.000 0.874 140 Q CA 0.359 56.147 55.803 -0.025 0.000 0.950 140 Q CB 0.716 29.455 28.738 0.001 0.000 1.103 140 Q HN 0.760 nan 8.270 nan 0.000 0.544 141 S N -1.601 114.088 115.700 -0.019 0.000 2.537 141 S HA 0.467 4.936 4.470 -0.002 0.000 0.301 141 S C 0.567 175.152 174.600 -0.024 0.000 1.092 141 S CA -0.432 57.757 58.200 -0.018 0.000 1.048 141 S CB 1.839 65.037 63.200 -0.004 0.000 1.053 141 S HN 0.039 nan 8.310 nan 0.000 0.501 142 S N 1.264 116.946 115.700 -0.030 0.000 2.419 142 S HA -0.112 4.357 4.470 -0.002 0.000 0.233 142 S C 1.635 176.224 174.600 -0.019 0.000 1.016 142 S CA 1.352 59.530 58.200 -0.036 0.000 0.974 142 S CB -0.445 62.730 63.200 -0.041 0.000 0.786 142 S HN 0.846 nan 8.310 nan 0.000 0.492 143 E N 1.009 121.204 120.200 -0.009 0.000 2.058 143 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 143 E C 1.466 178.076 176.600 0.017 0.000 0.997 143 E CA 1.331 57.732 56.400 0.002 0.000 0.801 143 E CB -0.173 29.529 29.700 0.005 0.000 0.746 143 E HN 0.429 nan 8.360 nan 0.000 0.450 144 D N 0.099 120.513 120.400 0.024 0.000 2.178 144 D HA -0.099 4.540 4.640 -0.002 0.000 0.202 144 D C 1.980 178.329 176.300 0.081 0.000 0.974 144 D CA 0.644 54.673 54.000 0.049 0.000 0.841 144 D CB -0.368 40.465 40.800 0.055 0.000 0.953 144 D HN 0.219 nan 8.370 nan 0.000 0.478 145 C N 0.756 120.097 119.300 0.069 0.000 2.440 145 C HA -0.068 4.391 4.460 -0.002 0.000 0.278 145 C C 2.574 177.649 174.990 0.142 0.000 1.295 145 C CA 0.381 59.492 59.018 0.155 0.000 1.738 145 C CB -0.717 27.044 27.740 0.035 0.000 1.987 145 C HN 0.389 nan 8.230 nan 0.000 0.492 146 E N 0.333 120.555 120.200 0.038 0.000 2.204 146 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 146 E C 2.186 178.826 176.600 0.067 0.000 0.989 146 E CA 0.650 57.059 56.400 0.015 0.000 0.824 146 E CB -0.036 29.657 29.700 -0.012 0.000 0.756 146 E HN 0.556 nan 8.360 nan 0.000 0.477 147 E N -0.064 120.172 120.200 0.060 0.000 2.106 147 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 147 E C 2.137 178.754 176.600 0.029 0.000 0.984 147 E CA 1.186 57.609 56.400 0.038 0.000 0.806 147 E CB -0.243 29.473 29.700 0.026 0.000 0.750 147 E HN 0.254 nan 8.360 nan 0.000 0.458 148 T N 0.893 115.482 114.554 0.059 0.000 2.665 148 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 148 T C 1.714 176.406 174.700 -0.014 0.000 1.035 148 T CA 1.228 63.307 62.100 -0.035 0.000 1.151 148 T CB -0.506 68.359 68.868 -0.005 0.000 0.862 148 T HN 0.180 nan 8.240 nan 0.000 0.438 149 F N 0.695 120.538 119.950 -0.178 0.000 2.604 149 F HA 0.092 4.618 4.527 -0.001 0.000 0.298 149 F C 2.644 178.374 175.800 -0.115 0.000 1.131 149 F CA 0.207 58.111 58.000 -0.160 0.000 1.457 149 F CB -0.009 38.928 39.000 -0.104 0.000 1.095 149 F HN -0.009 nan 8.300 nan 0.000 0.574 150 R N 0.060 120.594 120.500 0.057 0.000 2.075 150 R HA -0.050 4.289 4.340 -0.002 0.000 0.220 150 R C 2.081 178.354 176.300 -0.046 0.000 1.118 150 R CA 0.975 57.080 56.100 0.007 0.000 0.986 150 R CB -0.351 29.957 30.300 0.013 0.000 0.884 150 R HN 0.108 nan 8.270 nan 0.000 0.439 151 V N 1.047 120.920 119.914 -0.069 0.000 2.407 151 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 151 V C 1.292 177.301 176.094 -0.142 0.000 1.055 151 V CA 0.863 63.105 62.300 -0.097 0.000 1.049 151 V CB -0.308 31.448 31.823 -0.112 0.000 0.662 151 V HN 0.372 nan 8.190 nan 0.000 0.455 152 C N 0.719 119.894 119.300 -0.210 0.000 2.443 152 C HA 0.283 4.742 4.460 -0.002 0.000 0.369 152 C C 0.308 175.160 174.990 -0.230 0.000 1.241 152 C CA -0.962 57.897 59.018 -0.265 0.000 2.413 152 C CB 0.140 27.630 27.740 -0.416 0.000 2.451 152 C HN 0.434 nan 8.230 nan 0.000 0.595 153 D N 2.668 122.944 120.400 -0.207 0.000 2.422 153 D HA 0.302 4.941 4.640 -0.002 0.000 0.227 153 D C 0.348 176.520 176.300 -0.214 0.000 1.190 153 D CA 0.261 54.161 54.000 -0.167 0.000 0.905 153 D CB 0.327 41.053 40.800 -0.124 0.000 1.034 153 D HN 0.497 nan 8.370 nan 0.000 0.507 154 I N -1.188 119.238 120.570 -0.240 0.000 2.834 154 I HA 0.335 4.504 4.170 -0.002 0.000 0.305 154 I C 0.617 176.641 176.117 -0.156 0.000 1.008 154 I CA -0.998 60.135 61.300 -0.279 0.000 1.273 154 I CB 0.856 38.635 38.000 -0.368 0.000 1.432 154 I HN -0.000 nan 8.210 nan 0.000 0.557 155 D N 2.019 122.343 120.400 -0.128 0.000 2.380 155 D HA -0.035 4.604 4.640 -0.002 0.000 0.254 155 D C 0.748 177.021 176.300 -0.044 0.000 1.288 155 D CA -0.082 53.874 54.000 -0.073 0.000 1.008 155 D CB 0.473 41.241 40.800 -0.055 0.000 1.099 155 D HN 0.801 nan 8.370 nan 0.000 0.537 156 E N -1.361 118.822 120.200 -0.028 0.000 2.274 156 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 156 E C 1.375 177.974 176.600 -0.002 0.000 0.996 156 E CA 0.984 57.375 56.400 -0.015 0.000 0.840 156 E CB -0.012 29.680 29.700 -0.013 0.000 0.772 156 E HN 0.484 nan 8.360 nan 0.000 0.491 157 S N -1.410 114.292 115.700 0.003 0.000 2.593 157 S HA 0.189 4.658 4.470 -0.002 0.000 0.217 157 S C 1.385 176.005 174.600 0.034 0.000 0.966 157 S CA 0.296 58.506 58.200 0.017 0.000 0.914 157 S CB 0.589 63.800 63.200 0.018 0.000 0.776 157 S HN 0.383 nan 8.310 nan 0.000 0.523 158 G N 0.449 109.269 108.800 0.033 0.000 2.132 158 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.228 158 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.228 158 G C -0.316 174.663 174.900 0.133 0.000 1.000 158 G CA -0.089 45.057 45.100 0.078 0.000 0.693 158 G HN 0.596 nan 8.290 nan 0.000 0.515 159 Q N -0.730 119.100 119.800 0.050 0.000 2.266 159 Q HA 0.649 4.988 4.340 -0.002 0.000 0.261 159 Q C -0.116 175.795 176.000 -0.147 0.000 0.985 159 Q CA -0.869 54.964 55.803 0.049 0.000 0.873 159 Q CB 2.333 31.108 28.738 0.062 0.000 1.306 159 Q HN 0.263 nan 8.270 nan 0.000 0.447 160 L N 2.609 123.679 121.223 -0.256 0.000 2.260 160 L HA 0.255 4.595 4.340 -0.002 0.000 0.289 160 L C -0.387 176.448 176.870 -0.060 0.000 1.057 160 L CA -0.110 54.481 54.840 -0.416 0.000 0.811 160 L CB 0.737 42.342 42.059 -0.757 0.000 1.184 160 L HN 0.699 nan 8.230 nan 0.000 0.429 161 D N 2.867 123.189 120.400 -0.130 0.000 2.313 161 D HA 0.062 4.701 4.640 -0.002 0.000 0.247 161 D C 1.048 177.166 176.300 -0.302 0.000 1.094 161 D CA -0.413 53.520 54.000 -0.111 0.000 0.925 161 D CB 2.267 42.988 40.800 -0.131 0.000 1.188 161 D HN 0.392 nan 8.370 nan 0.000 0.430 162 V N 2.608 122.207 119.914 -0.525 0.000 2.515 162 V HA -0.181 3.938 4.120 -0.002 0.000 0.250 162 V C 1.816 177.641 176.094 -0.449 0.000 1.058 162 V CA 1.256 63.025 62.300 -0.886 0.000 1.064 162 V CB -0.411 30.887 31.823 -0.874 0.000 0.675 162 V HN 0.555 nan 8.190 nan 0.000 0.461 163 D N 0.258 120.493 120.400 -0.275 0.000 2.117 163 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 163 D C 2.189 178.386 176.300 -0.171 0.000 0.987 163 D CA 1.631 55.529 54.000 -0.169 0.000 0.829 163 D CB -0.021 40.713 40.800 -0.111 0.000 0.961 163 D HN 0.510 nan 8.370 nan 0.000 0.460 164 E N 0.581 120.656 120.200 -0.207 0.000 2.072 164 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 164 E C 1.936 178.375 176.600 -0.269 0.000 0.985 164 E CA 0.733 57.006 56.400 -0.212 0.000 0.801 164 E CB -0.255 29.307 29.700 -0.231 0.000 0.750 164 E HN 0.017 nan 8.360 nan 0.000 0.452 165 M N -0.044 119.339 119.600 -0.361 0.000 2.159 165 M HA -0.079 4.400 4.480 -0.002 0.000 0.263 165 M C 1.900 177.963 176.300 -0.395 0.000 1.063 165 M CA 1.757 56.775 55.300 -0.470 0.000 1.110 165 M CB -0.573 31.721 32.600 -0.511 0.000 1.374 165 M HN 0.100 nan 8.290 nan 0.000 0.411 166 T N -0.451 113.959 114.554 -0.240 0.000 2.867 166 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 166 T C 1.873 176.582 174.700 0.015 0.000 1.057 166 T CA 1.523 63.593 62.100 -0.051 0.000 1.136 166 T CB -0.285 68.574 68.868 -0.014 0.000 0.874 166 T HN 0.447 nan 8.240 nan 0.000 0.466 167 R N 0.709 121.184 120.500 -0.042 0.000 2.066 167 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 167 R C 2.530 178.820 176.300 -0.017 0.000 1.131 167 R CA 1.108 57.205 56.100 -0.005 0.000 0.955 167 R CB -0.064 30.217 30.300 -0.033 0.000 0.851 167 R HN 0.263 nan 8.270 nan 0.000 0.432 168 Q N -0.304 119.438 119.800 -0.096 0.000 2.084 168 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 168 Q C 1.988 178.005 176.000 0.028 0.000 0.978 168 Q CA 1.735 57.480 55.803 -0.096 0.000 0.844 168 Q CB -0.423 28.167 28.738 -0.245 0.000 0.898 168 Q HN 0.682 nan 8.270 nan 0.000 0.426 169 H N 0.147 119.215 119.070 -0.003 0.000 2.421 169 H HA -0.024 4.531 4.556 -0.002 0.000 0.298 169 H C 2.222 177.588 175.328 0.063 0.000 1.087 169 H CA 0.539 56.638 56.048 0.085 0.000 1.330 169 H CB 0.177 30.084 29.762 0.241 0.000 1.388 169 H HN 0.105 nan 8.280 nan 0.000 0.526 170 L N -0.558 120.782 121.223 0.194 0.000 2.093 170 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 170 L C 2.814 179.788 176.870 0.173 0.000 1.085 170 L CA 1.084 56.040 54.840 0.193 0.000 0.755 170 L CB -0.403 41.750 42.059 0.157 0.000 0.904 170 L HN 0.330 nan 8.230 nan 0.000 0.435 171 G N -0.812 108.057 108.800 0.114 0.000 2.408 171 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.215 171 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.215 171 G C 1.455 176.424 174.900 0.115 0.000 1.156 171 G CA 0.195 45.356 45.100 0.101 0.000 0.793 171 G HN 0.226 nan 8.290 nan 0.000 0.535 172 F N 0.010 119.895 119.950 -0.110 0.000 2.149 172 F HA 0.129 4.655 4.527 -0.001 0.000 0.294 172 F C 2.227 177.865 175.800 -0.271 0.000 1.095 172 F CA 1.121 58.946 58.000 -0.291 0.000 1.276 172 F CB -0.070 38.603 39.000 -0.544 0.000 1.023 172 F HN 0.222 nan 8.300 nan 0.000 0.480 173 W N -1.927 119.469 121.300 0.159 0.000 2.576 173 W HA -0.016 4.643 4.660 -0.002 0.000 0.275 173 W C 1.898 178.728 176.519 0.518 0.000 1.241 173 W CA 0.653 58.059 57.345 0.102 0.000 1.328 173 W CB -0.460 29.025 29.460 0.042 0.000 1.092 173 W HN 0.017 nan 8.180 nan 0.000 0.586 174 Y N -0.941 119.780 120.300 0.702 0.000 2.500 174 Y HA 0.006 4.555 4.550 -0.001 0.000 0.284 174 Y C 2.442 178.523 175.900 0.302 0.000 1.118 174 Y CA 1.041 59.504 58.100 0.605 0.000 1.241 174 Y CB -0.217 38.504 38.460 0.434 0.000 1.171 174 Y HN -0.174 nan 8.280 nan 0.000 0.540 175 T N -3.515 111.236 114.554 0.329 0.000 3.044 175 T HA 0.152 4.501 4.350 -0.002 0.000 0.260 175 T C 0.601 175.347 174.700 0.077 0.000 1.019 175 T CA -0.214 61.956 62.100 0.118 0.000 0.921 175 T CB 0.134 69.037 68.868 0.058 0.000 1.053 175 T HN 0.105 nan 8.240 nan 0.000 0.533 176 M N 2.007 121.680 119.600 0.122 0.000 2.360 176 M HA -0.124 4.355 4.480 -0.002 0.000 0.202 176 M C -0.425 175.894 176.300 0.031 0.000 0.390 176 M CA 0.271 55.608 55.300 0.061 0.000 0.470 176 M CB -2.602 30.051 32.600 0.087 0.000 1.637 176 M HN 0.480 nan 8.290 nan 0.000 0.885 177 D N 1.475 121.899 120.400 0.039 0.000 2.382 177 D HA 0.180 4.819 4.640 -0.002 0.000 0.259 177 D C -1.370 174.950 176.300 0.033 0.000 1.224 177 D CA -1.401 52.617 54.000 0.031 0.000 0.894 177 D CB 1.001 41.823 40.800 0.036 0.000 1.127 177 D HN 0.143 nan 8.370 nan 0.000 0.487 178 P HA -0.148 nan 4.420 nan 0.000 0.218 178 P C 0.828 178.143 177.300 0.025 0.000 1.146 178 P CA 1.277 64.391 63.100 0.023 0.000 0.813 178 P CB 0.233 31.942 31.700 0.015 0.000 0.778 179 A N -1.612 121.220 122.820 0.020 0.000 2.066 179 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 179 A C 1.972 179.564 177.584 0.013 0.000 1.157 179 A CA 1.190 53.233 52.037 0.010 0.000 0.670 179 A CB -1.421 17.579 19.000 0.000 0.000 0.804 179 A HN 0.257 nan 8.150 nan 0.000 0.453 180 C N 0.579 119.905 119.300 0.044 0.000 2.697 180 C HA 0.160 4.619 4.460 -0.002 0.000 0.267 180 C C 0.603 175.680 174.990 0.146 0.000 1.278 180 C CA -0.953 58.108 59.018 0.071 0.000 1.708 180 C CB -1.174 26.641 27.740 0.124 0.000 1.860 180 C HN 0.434 nan 8.230 nan 0.000 0.589 181 E N 2.077 122.354 120.200 0.129 0.000 2.467 181 E HA -0.033 4.316 4.350 -0.002 0.000 0.264 181 E C 0.417 177.077 176.600 0.101 0.000 1.020 181 E CA 0.754 57.247 56.400 0.156 0.000 0.945 181 E CB 0.236 29.985 29.700 0.081 0.000 0.942 181 E HN 0.303 nan 8.360 nan 0.000 0.449 182 K N 0.813 121.290 120.400 0.128 0.000 3.339 182 K HA -0.231 4.088 4.320 -0.002 0.000 0.299 182 K C 1.140 177.697 176.600 -0.073 0.000 1.270 182 K CA 0.362 56.672 56.287 0.038 0.000 0.875 182 K CB -1.893 30.619 32.500 0.020 0.000 1.298 182 K HN 0.563 nan 8.250 nan 0.000 0.485 183 L N -0.346 120.735 121.223 -0.235 0.000 2.083 183 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 183 L C 1.052 177.668 176.870 -0.422 0.000 1.083 183 L CA 1.811 56.385 54.840 -0.443 0.000 0.752 183 L CB -0.076 41.498 42.059 -0.809 0.000 0.899 183 L HN 0.268 nan 8.230 nan 0.000 0.433 184 Y N -0.746 119.345 120.300 -0.349 0.000 2.720 184 Y HA 0.343 4.892 4.550 -0.002 0.000 0.277 184 Y C 1.313 177.187 175.900 -0.042 0.000 1.144 184 Y CA 0.073 58.109 58.100 -0.106 0.000 1.221 184 Y CB -0.089 38.303 38.460 -0.114 0.000 1.163 184 Y HN 0.241 nan 8.280 nan 0.000 0.537 185 G N 1.048 109.885 108.800 0.062 0.000 2.611 185 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.301 185 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.301 185 G C 1.435 176.372 174.900 0.062 0.000 1.233 185 G CA 0.247 45.380 45.100 0.055 0.000 0.993 185 G HN 0.611 nan 8.290 nan 0.000 0.553 186 G N 0.062 108.891 108.800 0.049 0.000 2.880 186 G HA2 0.486 4.445 3.960 -0.002 0.000 0.209 186 G HA3 0.486 4.445 3.960 -0.002 0.000 0.209 186 G C 1.841 176.755 174.900 0.022 0.000 1.157 186 G CA 1.882 47.002 45.100 0.034 0.000 0.779 186 G HN 1.674 nan 8.290 nan 0.000 0.539 187 A N -0.061 122.784 122.820 0.042 0.000 1.908 187 A HA 0.241 4.560 4.320 -0.002 0.000 0.218 187 A C 0.899 178.425 177.584 -0.096 0.000 1.181 187 A CA 1.082 53.136 52.037 0.028 0.000 0.627 187 A CB -0.058 18.984 19.000 0.071 0.000 0.818 187 A HN 0.290 nan 8.150 nan 0.000 0.445 188 V N 0.878 120.720 119.914 -0.121 0.000 2.483 188 V HA 0.338 4.457 4.120 -0.002 0.000 0.297 188 V C -2.430 173.575 176.094 -0.149 0.000 1.027 188 V CA -1.716 60.385 62.300 -0.332 0.000 0.855 188 V CB 1.443 33.188 31.823 -0.129 0.000 0.995 188 V HN 0.177 nan 8.190 nan 0.000 0.424 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P CA 0.000 63.012 63.100 -0.146 0.000 0.800 189 P CB 0.000 31.611 31.700 -0.148 0.000 0.726