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 1j6r_1_B DATA FIRST_RESID 1 DATA SEQUENCE HHMPKVEIAP SEIKIPDNVL KAKLGFGGAE EIPEEFRKTV NRAYEELLDA DATA SEQUENCE AKPVVLWRDF EVDGSLSFDD MRLTGELATK HLSGSKIITV FLATLGKKVD DATA SEQUENCE EKIEEYFRKG EDLLAFFIDG IASEMVEYAL RKVDAELRMK RSNLEGSFRI DATA SEQUENCE SPGYGDLPLS LNKKIAEIFK EEVDVNVIED SYVLVPRKTI TAFVGWR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.301 175.328 -0.044 0.000 0.993 1 H CA 0.000 56.015 56.048 -0.054 0.000 1.023 1 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 2 H N 5.448 124.415 119.070 -0.173 0.000 2.690 2 H HA 0.387 4.950 4.556 0.011 0.000 0.289 2 H C -0.225 174.960 175.328 -0.238 0.000 1.089 2 H CA -0.585 55.328 56.048 -0.225 0.000 1.299 2 H CB 0.705 30.336 29.762 -0.218 0.000 1.405 2 H HN 0.517 nan 8.280 nan 0.000 0.463 3 M N 7.724 127.034 119.600 -0.483 0.000 2.854 3 M HA 0.241 4.727 4.480 0.011 0.000 0.203 3 M C -2.623 173.337 176.300 -0.567 0.000 1.069 3 M CA -1.738 53.337 55.300 -0.375 0.000 0.803 3 M CB 0.631 33.158 32.600 -0.122 0.000 1.380 3 M HN 0.468 nan 8.290 nan 0.000 0.494 4 P HA 0.255 nan 4.420 nan 0.000 0.270 4 P C -0.705 176.013 177.300 -0.970 0.000 1.223 4 P CA 0.116 62.599 63.100 -1.028 0.000 0.785 4 P CB 0.870 31.745 31.700 -1.375 0.000 0.923 5 K N -0.454 119.589 120.400 -0.596 0.000 2.551 5 K HA 0.622 4.948 4.320 0.011 0.000 0.269 5 K C -2.073 174.519 176.600 -0.013 0.000 0.949 5 K CA -0.991 55.147 56.287 -0.248 0.000 0.849 5 K CB 1.733 34.142 32.500 -0.151 0.000 1.411 5 K HN 0.159 nan 8.250 nan 0.000 0.432 6 V N 1.570 121.581 119.914 0.163 0.000 2.789 6 V HA 0.353 4.479 4.120 0.011 0.000 0.311 6 V C -1.121 175.030 176.094 0.096 0.000 1.073 6 V CA -0.694 61.705 62.300 0.166 0.000 0.921 6 V CB 2.058 34.047 31.823 0.275 0.000 1.009 6 V HN 0.837 nan 8.190 nan 0.000 0.426 7 E N 4.726 124.963 120.200 0.062 0.000 2.158 7 E HA 0.590 4.947 4.350 0.011 0.000 0.271 7 E C -1.309 175.316 176.600 0.041 0.000 0.911 7 E CA -0.478 55.946 56.400 0.040 0.000 0.767 7 E CB 2.502 32.216 29.700 0.023 0.000 1.120 7 E HN 0.476 nan 8.360 nan 0.000 0.405 8 I N 2.001 122.593 120.570 0.036 0.000 2.433 8 I HA 0.337 4.513 4.170 0.011 0.000 0.292 8 I C 0.116 176.247 176.117 0.023 0.000 1.001 8 I CA -0.894 60.426 61.300 0.034 0.000 1.119 8 I CB 1.808 39.831 38.000 0.039 0.000 1.289 8 I HN 0.505 nan 8.210 nan 0.000 0.438 9 A N 7.700 130.533 122.820 0.021 0.000 2.524 9 A HA 0.291 4.617 4.320 0.011 0.000 0.250 9 A C -1.645 175.946 177.584 0.012 0.000 1.078 9 A CA -0.909 51.136 52.037 0.014 0.000 0.761 9 A CB -0.243 18.766 19.000 0.016 0.000 1.012 9 A HN 0.585 nan 8.150 nan 0.000 0.500 10 P HA -0.231 nan 4.420 nan 0.000 0.217 10 P C 1.609 178.909 177.300 -0.000 0.000 1.151 10 P CA 2.185 65.273 63.100 -0.021 0.000 0.849 10 P CB 0.037 31.700 31.700 -0.063 0.000 0.787 11 S N -1.024 114.685 115.700 0.015 0.000 2.481 11 S HA -0.088 4.389 4.470 0.011 0.000 0.231 11 S C 1.483 176.120 174.600 0.061 0.000 0.996 11 S CA 0.742 58.976 58.200 0.056 0.000 0.942 11 S CB -0.839 62.389 63.200 0.047 0.000 0.768 11 S HN 0.225 nan 8.310 nan 0.000 0.520 12 E N 0.840 121.066 120.200 0.044 0.000 2.502 12 E HA 0.219 4.576 4.350 0.011 0.000 0.194 12 E C -0.051 176.578 176.600 0.048 0.000 1.062 12 E CA 0.118 56.543 56.400 0.041 0.000 0.867 12 E CB -0.012 29.709 29.700 0.035 0.000 0.888 12 E HN 0.633 nan 8.360 nan 0.000 0.510 13 I N 2.168 122.774 120.570 0.060 0.000 2.297 13 I HA 0.106 4.283 4.170 0.011 0.000 0.291 13 I C 0.444 176.589 176.117 0.048 0.000 1.033 13 I CA -0.371 60.970 61.300 0.068 0.000 1.253 13 I CB 0.767 38.816 38.000 0.082 0.000 1.396 13 I HN -0.360 nan 8.210 nan 0.000 0.476 14 K N 8.418 128.816 120.400 -0.004 0.000 2.292 14 K HA 0.483 4.810 4.320 0.011 0.000 0.270 14 K C -0.780 175.662 176.600 -0.264 0.000 1.062 14 K CA -0.543 55.696 56.287 -0.080 0.000 0.916 14 K CB 0.731 33.198 32.500 -0.055 0.000 1.166 14 K HN 0.553 nan 8.250 nan 0.000 0.458 15 I N 6.365 126.753 120.570 -0.304 0.000 2.365 15 I HA 0.210 4.386 4.170 0.011 0.000 0.291 15 I C -1.952 173.934 176.117 -0.386 0.000 1.004 15 I CA -2.413 58.559 61.300 -0.547 0.000 1.311 15 I CB 1.192 38.995 38.000 -0.328 0.000 1.401 15 I HN 0.352 nan 8.210 nan 0.000 0.491 16 P HA 0.080 nan 4.420 nan 0.000 0.271 16 P C -0.003 177.206 177.300 -0.151 0.000 1.226 16 P CA -0.169 62.810 63.100 -0.201 0.000 0.765 16 P CB 0.516 32.140 31.700 -0.126 0.000 0.835 17 D N 2.166 122.489 120.400 -0.128 0.000 2.192 17 D HA -0.259 4.387 4.640 0.011 0.000 0.189 17 D C 1.325 177.582 176.300 -0.071 0.000 1.007 17 D CA 1.536 55.473 54.000 -0.106 0.000 0.859 17 D CB -0.551 40.196 40.800 -0.089 0.000 0.936 17 D HN 0.487 nan 8.370 nan 0.000 0.447 18 N N 0.212 118.883 118.700 -0.049 0.000 2.364 18 N HA -0.093 4.653 4.740 0.011 0.000 0.183 18 N C 1.922 177.424 175.510 -0.014 0.000 1.022 18 N CA 0.376 53.413 53.050 -0.021 0.000 0.883 18 N CB 0.239 38.719 38.487 -0.011 0.000 0.965 18 N HN 0.076 nan 8.380 nan 0.000 0.438 19 V N 1.416 121.314 119.914 -0.025 0.000 2.427 19 V HA -0.172 3.955 4.120 0.011 0.000 0.248 19 V C 2.291 178.374 176.094 -0.018 0.000 1.051 19 V CA 1.070 63.369 62.300 -0.002 0.000 1.048 19 V CB -0.296 31.541 31.823 0.024 0.000 0.666 19 V HN 0.172 nan 8.190 nan 0.000 0.456 20 L N -0.369 120.825 121.223 -0.048 0.000 1.994 20 L HA -0.183 4.164 4.340 0.011 0.000 0.208 20 L C 2.520 179.370 176.870 -0.033 0.000 1.071 20 L CA 1.923 56.729 54.840 -0.056 0.000 0.745 20 L CB -0.707 41.300 42.059 -0.086 0.000 0.892 20 L HN 0.199 nan 8.230 nan 0.000 0.431 21 K N -0.043 120.363 120.400 0.009 0.000 2.001 21 K HA -0.231 4.095 4.320 0.011 0.000 0.214 21 K C 2.223 178.852 176.600 0.047 0.000 1.050 21 K CA 1.670 58.023 56.287 0.109 0.000 0.934 21 K CB -0.564 31.997 32.500 0.103 0.000 0.718 21 K HN 0.325 nan 8.250 nan 0.000 0.443 22 A N 1.845 124.670 122.820 0.008 0.000 1.948 22 A HA -0.266 4.061 4.320 0.011 0.000 0.220 22 A C 2.083 179.626 177.584 -0.068 0.000 1.177 22 A CA 2.096 54.118 52.037 -0.026 0.000 0.636 22 A CB -0.449 18.545 19.000 -0.009 0.000 0.815 22 A HN 0.196 nan 8.150 nan 0.000 0.449 23 K N 0.136 120.498 120.400 -0.063 0.000 2.063 23 K HA -0.021 4.305 4.320 0.011 0.000 0.208 23 K C 1.280 177.794 176.600 -0.143 0.000 1.048 23 K CA 1.476 57.714 56.287 -0.082 0.000 0.928 23 K CB -0.455 32.005 32.500 -0.067 0.000 0.713 23 K HN 0.459 nan 8.250 nan 0.000 0.442 24 L N -0.404 120.695 121.223 -0.207 0.000 2.653 24 L HA 0.252 4.599 4.340 0.011 0.000 0.232 24 L C 0.696 177.108 176.870 -0.763 0.000 1.169 24 L CA 0.265 54.885 54.840 -0.366 0.000 0.951 24 L CB -0.363 41.476 42.059 -0.368 0.000 1.181 24 L HN 0.562 nan 8.230 nan 0.000 0.460 25 G N 0.454 108.939 108.800 -0.525 0.000 2.160 25 G HA2 -0.303 3.664 3.960 0.011 0.000 0.244 25 G HA3 -0.303 3.664 3.960 0.011 0.000 0.244 25 G C -0.133 174.385 174.900 -0.637 0.000 1.022 25 G CA -0.254 44.522 45.100 -0.541 0.000 0.741 25 G HN 0.308 nan 8.290 nan 0.000 0.508 26 F N 0.781 120.698 119.950 -0.056 0.000 2.449 26 F HA 0.585 5.120 4.527 0.013 0.000 0.342 26 F C 1.258 177.042 175.800 -0.028 0.000 1.127 26 F CA -0.622 57.352 58.000 -0.043 0.000 0.975 26 F CB 1.658 40.624 39.000 -0.057 0.000 1.146 26 F HN 0.231 nan 8.300 nan 0.000 0.444 27 G N 1.353 110.262 108.800 0.180 0.000 2.690 27 G HA2 0.260 4.227 3.960 0.011 0.000 0.239 27 G HA3 0.260 4.227 3.960 0.011 0.000 0.239 27 G C 0.681 175.632 174.900 0.084 0.000 1.233 27 G CA -0.448 44.710 45.100 0.096 0.000 0.847 27 G HN 0.970 nan 8.290 nan 0.000 0.588 28 G N -0.371 108.457 108.800 0.047 0.000 2.662 28 G HA2 0.396 4.363 3.960 0.011 0.000 0.285 28 G HA3 0.396 4.363 3.960 0.011 0.000 0.285 28 G C 0.943 175.856 174.900 0.022 0.000 0.672 28 G CA 0.563 45.679 45.100 0.028 0.000 2.098 28 G HN 1.029 nan 8.290 nan 0.000 0.538 29 A N 1.223 124.057 122.820 0.023 0.000 2.275 29 A HA 0.372 4.698 4.320 0.011 0.000 0.212 29 A C 1.483 179.057 177.584 -0.015 0.000 1.201 29 A CA 0.917 52.959 52.037 0.007 0.000 0.843 29 A CB -0.160 18.843 19.000 0.004 0.000 0.873 29 A HN 0.683 nan 8.150 nan 0.000 0.492 30 E N -1.344 118.846 120.200 -0.018 0.000 5.235 30 E HA -0.272 4.084 4.350 0.011 0.000 0.181 30 E C 0.130 176.704 176.600 -0.043 0.000 1.139 30 E CA 2.134 58.517 56.400 -0.028 0.000 1.955 30 E CB -0.699 28.988 29.700 -0.022 0.000 1.828 30 E HN 0.825 nan 8.360 nan 0.000 0.385 31 E N -0.237 119.933 120.200 -0.050 0.000 2.317 31 E HA 0.500 4.857 4.350 0.011 0.000 0.270 31 E C -0.669 175.868 176.600 -0.104 0.000 0.885 31 E CA -0.574 55.784 56.400 -0.071 0.000 0.760 31 E CB 1.845 31.509 29.700 -0.059 0.000 1.227 31 E HN 0.036 nan 8.360 nan 0.000 0.434 32 I N 3.268 123.739 120.570 -0.164 0.000 2.581 32 I HA 0.203 4.380 4.170 0.011 0.000 0.288 32 I C -1.942 174.055 176.117 -0.199 0.000 1.047 32 I CA -2.023 59.089 61.300 -0.312 0.000 1.374 32 I CB 0.323 38.012 38.000 -0.518 0.000 1.423 32 I HN 0.277 nan 8.210 nan 0.000 0.549 33 P HA -0.105 nan 4.420 nan 0.000 0.261 33 P C 0.070 177.339 177.300 -0.052 0.000 1.158 33 P CA 0.505 63.575 63.100 -0.050 0.000 0.758 33 P CB 0.393 32.135 31.700 0.070 0.000 0.763 34 E N 2.140 122.304 120.200 -0.060 0.000 2.209 34 E HA -0.241 4.116 4.350 0.011 0.000 0.196 34 E C 1.767 178.313 176.600 -0.090 0.000 0.993 34 E CA 1.310 57.673 56.400 -0.061 0.000 0.819 34 E CB -0.093 29.574 29.700 -0.055 0.000 0.745 34 E HN 0.643 nan 8.360 nan 0.000 0.477 35 E N 0.338 120.436 120.200 -0.170 0.000 2.208 35 E HA -0.171 4.185 4.350 0.011 0.000 0.193 35 E C 1.270 177.634 176.600 -0.394 0.000 0.988 35 E CA 1.001 57.212 56.400 -0.315 0.000 0.828 35 E CB -0.211 29.224 29.700 -0.441 0.000 0.763 35 E HN 0.403 nan 8.360 nan 0.000 0.478 36 F N 0.452 120.417 119.950 0.025 0.000 2.721 36 F HA 0.334 4.869 4.527 0.013 0.000 0.301 36 F C 2.547 178.410 175.800 0.104 0.000 1.096 36 F CA -0.466 57.604 58.000 0.117 0.000 1.308 36 F CB 0.269 39.395 39.000 0.210 0.000 1.086 36 F HN -0.140 nan 8.300 nan 0.000 0.587 37 R N 0.988 121.563 120.500 0.125 0.000 2.073 37 R HA -0.086 4.260 4.340 0.011 0.000 0.229 37 R C 1.960 178.306 176.300 0.076 0.000 1.120 37 R CA 1.203 57.342 56.100 0.065 0.000 0.967 37 R CB -0.001 30.296 30.300 -0.005 0.000 0.862 37 R HN 0.162 nan 8.270 nan 0.000 0.436 38 K N -0.857 119.576 120.400 0.055 0.000 2.147 38 K HA -0.083 4.243 4.320 0.011 0.000 0.205 38 K C 1.834 178.483 176.600 0.082 0.000 1.049 38 K CA 1.833 58.147 56.287 0.046 0.000 0.936 38 K CB 0.071 32.578 32.500 0.012 0.000 0.722 38 K HN 0.190 nan 8.250 nan 0.000 0.446 39 T N 0.518 115.157 114.554 0.143 0.000 2.812 39 T HA -0.073 4.284 4.350 0.011 0.000 0.264 39 T C 1.974 176.872 174.700 0.331 0.000 1.042 39 T CA 0.908 63.120 62.100 0.187 0.000 1.140 39 T CB -0.102 68.871 68.868 0.175 0.000 0.870 39 T HN -0.071 nan 8.240 nan 0.000 0.445 40 V N 2.728 122.877 119.914 0.391 0.000 2.255 40 V HA -0.227 3.900 4.120 0.011 0.000 0.247 40 V C 2.494 178.683 176.094 0.159 0.000 1.051 40 V CA 1.651 64.101 62.300 0.251 0.000 1.018 40 V CB -0.750 31.119 31.823 0.078 0.000 0.641 40 V HN 0.410 nan 8.190 nan 0.000 0.445 41 N N 0.129 118.895 118.700 0.110 0.000 2.037 41 N HA -0.210 4.536 4.740 0.011 0.000 0.196 41 N C 1.975 177.555 175.510 0.116 0.000 1.034 41 N CA 1.601 54.705 53.050 0.089 0.000 0.861 41 N CB -0.454 38.066 38.487 0.054 0.000 1.039 41 N HN 0.337 nan 8.380 nan 0.000 0.427 42 R N 0.523 121.079 120.500 0.092 0.000 2.115 42 R HA 0.103 4.449 4.340 0.011 0.000 0.226 42 R C 1.981 178.314 176.300 0.056 0.000 1.100 42 R CA 0.873 57.005 56.100 0.054 0.000 0.980 42 R CB -0.348 29.952 30.300 -0.001 0.000 0.875 42 R HN 0.229 nan 8.270 nan 0.000 0.445 43 A N 0.210 123.090 122.820 0.099 0.000 1.851 43 A HA -0.252 4.075 4.320 0.011 0.000 0.216 43 A C 2.013 179.662 177.584 0.107 0.000 1.195 43 A CA 1.465 53.565 52.037 0.106 0.000 0.622 43 A CB -1.058 18.065 19.000 0.204 0.000 0.831 43 A HN 0.453 nan 8.150 nan 0.000 0.444 44 Y N 0.547 120.866 120.300 0.031 0.000 2.241 44 Y HA -0.209 4.348 4.550 0.010 0.000 0.286 44 Y C 2.452 178.362 175.900 0.016 0.000 1.166 44 Y CA 2.166 60.274 58.100 0.014 0.000 1.203 44 Y CB 0.036 38.496 38.460 -0.001 0.000 0.977 44 Y HN 0.379 nan 8.280 nan 0.000 0.529 45 E N -0.171 120.073 120.200 0.073 0.000 2.076 45 E HA -0.148 4.209 4.350 0.011 0.000 0.190 45 E C 2.027 178.608 176.600 -0.031 0.000 0.979 45 E CA 0.993 57.403 56.400 0.017 0.000 0.807 45 E CB -0.001 29.735 29.700 0.060 0.000 0.761 45 E HN 0.595 nan 8.360 nan 0.000 0.454 46 E N 0.796 120.994 120.200 -0.003 0.000 2.106 46 E HA -0.162 4.195 4.350 0.011 0.000 0.192 46 E C 2.209 178.794 176.600 -0.024 0.000 0.984 46 E CA 0.403 56.815 56.400 0.021 0.000 0.806 46 E CB -0.220 29.528 29.700 0.081 0.000 0.750 46 E HN 0.126 nan 8.360 nan 0.000 0.458 47 L N 1.011 122.184 121.223 -0.084 0.000 2.056 47 L HA -0.114 4.233 4.340 0.011 0.000 0.207 47 L C 2.274 179.034 176.870 -0.183 0.000 1.078 47 L CA 1.283 56.045 54.840 -0.130 0.000 0.749 47 L CB -0.507 41.445 42.059 -0.178 0.000 0.901 47 L HN 0.063 nan 8.230 nan 0.000 0.433 48 L N -0.825 120.232 121.223 -0.278 0.000 2.187 48 L HA -0.235 4.112 4.340 0.011 0.000 0.213 48 L C 2.031 178.836 176.870 -0.108 0.000 1.100 48 L CA 1.598 56.300 54.840 -0.231 0.000 0.765 48 L CB -0.543 41.380 42.059 -0.227 0.000 0.904 48 L HN 0.358 nan 8.230 nan 0.000 0.437 49 D N -0.579 119.776 120.400 -0.075 0.000 2.183 49 D HA -0.041 4.606 4.640 0.011 0.000 0.205 49 D C 2.033 178.318 176.300 -0.025 0.000 0.962 49 D CA 1.008 54.988 54.000 -0.034 0.000 0.849 49 D CB 0.253 41.046 40.800 -0.012 0.000 0.978 49 D HN 0.219 nan 8.370 nan 0.000 0.488 50 A N -0.189 122.616 122.820 -0.026 0.000 2.147 50 A HA 0.545 4.871 4.320 0.011 0.000 0.211 50 A C 1.144 178.717 177.584 -0.019 0.000 1.160 50 A CA 0.388 52.417 52.037 -0.014 0.000 0.781 50 A CB -0.044 18.955 19.000 -0.002 0.000 0.842 50 A HN 0.230 nan 8.150 nan 0.000 0.475 51 A N 0.634 123.435 122.820 -0.033 0.000 2.363 51 A HA 0.537 4.864 4.320 0.011 0.000 0.270 51 A C 0.045 177.616 177.584 -0.021 0.000 1.121 51 A CA -0.255 51.764 52.037 -0.029 0.000 0.800 51 A CB 0.177 19.150 19.000 -0.045 0.000 1.052 51 A HN 0.228 nan 8.150 nan 0.000 0.493 52 K N 3.447 123.840 120.400 -0.012 0.000 2.562 52 K HA 0.289 4.616 4.320 0.011 0.000 0.206 52 K C -2.950 173.648 176.600 -0.003 0.000 1.033 52 K CA -1.471 54.812 56.287 -0.006 0.000 1.029 52 K CB 1.367 33.864 32.500 -0.004 0.000 1.393 52 K HN 0.395 nan 8.250 nan 0.000 0.539 53 P HA 0.089 nan 4.420 nan 0.000 0.271 53 P C -0.602 176.705 177.300 0.011 0.000 1.233 53 P CA -0.240 62.863 63.100 0.005 0.000 0.764 53 P CB 0.844 32.551 31.700 0.011 0.000 0.825 54 V N 4.996 124.914 119.914 0.007 0.000 2.588 54 V HA 0.408 4.534 4.120 0.011 0.000 0.304 54 V C -0.085 176.018 176.094 0.015 0.000 1.042 54 V CA -0.706 61.600 62.300 0.011 0.000 0.877 54 V CB 2.516 34.334 31.823 -0.009 0.000 0.996 54 V HN 0.176 nan 8.190 nan 0.000 0.425 55 V N 5.955 125.909 119.914 0.065 0.000 2.540 55 V HA 0.597 4.724 4.120 0.011 0.000 0.302 55 V C -0.596 175.621 176.094 0.205 0.000 1.035 55 V CA -0.497 61.869 62.300 0.109 0.000 0.873 55 V CB 1.706 33.620 31.823 0.152 0.000 0.992 55 V HN 0.666 nan 8.190 nan 0.000 0.428 56 L N 4.632 125.891 121.223 0.059 0.000 2.342 56 L HA 0.825 5.171 4.340 0.011 0.000 0.271 56 L C -0.499 176.434 176.870 0.105 0.000 1.008 56 L CA -0.081 54.708 54.840 -0.085 0.000 0.818 56 L CB 1.791 43.508 42.059 -0.570 0.000 1.296 56 L HN 0.868 nan 8.230 nan 0.000 0.427 57 W N 1.115 122.351 121.300 -0.106 0.000 3.039 57 W HA 0.889 5.555 4.660 0.010 0.000 0.354 57 W C -1.245 175.300 176.519 0.043 0.000 1.206 57 W CA -1.146 56.138 57.345 -0.102 0.000 1.134 57 W CB 1.481 30.681 29.460 -0.433 0.000 1.493 57 W HN 0.477 nan 8.180 nan 0.000 0.591 58 R N 1.441 122.002 120.500 0.101 0.000 2.536 58 R HA 0.233 4.580 4.340 0.011 0.000 0.269 58 R C -1.808 174.343 176.300 -0.248 0.000 1.113 58 R CA -0.373 55.625 56.100 -0.169 0.000 0.948 58 R CB 1.499 31.621 30.300 -0.297 0.000 1.237 58 R HN 0.565 nan 8.270 nan 0.000 0.441 59 D N 3.790 124.007 120.400 -0.304 0.000 2.175 59 D HA 0.331 4.978 4.640 0.011 0.000 0.248 59 D C -0.858 175.098 176.300 -0.574 0.000 1.047 59 D CA 0.250 54.109 54.000 -0.235 0.000 0.883 59 D CB 1.263 42.019 40.800 -0.074 0.000 1.180 59 D HN 0.289 nan 8.370 nan 0.000 0.438 60 F N 0.735 120.621 119.950 -0.107 0.000 2.539 60 F HA 0.190 4.724 4.527 0.012 0.000 0.318 60 F C 0.627 176.395 175.800 -0.053 0.000 1.135 60 F CA -0.888 56.996 58.000 -0.193 0.000 0.915 60 F CB 1.817 40.470 39.000 -0.578 0.000 1.176 60 F HN 0.023 nan 8.300 nan 0.000 0.440 61 E N 2.335 122.626 120.200 0.152 0.000 2.223 61 E HA 0.237 4.593 4.350 0.011 0.000 0.282 61 E C 0.442 177.142 176.600 0.166 0.000 1.046 61 E CA -0.236 56.245 56.400 0.134 0.000 0.857 61 E CB 1.538 31.284 29.700 0.078 0.000 1.055 61 E HN 0.604 nan 8.360 nan 0.000 0.409 62 V N -0.357 119.663 119.914 0.176 0.000 3.359 62 V HA 0.132 4.259 4.120 0.011 0.000 0.245 62 V C 0.487 176.657 176.094 0.126 0.000 1.247 62 V CA 0.251 62.662 62.300 0.185 0.000 1.145 62 V CB 0.057 32.026 31.823 0.243 0.000 0.906 62 V HN 0.803 nan 8.190 nan 0.000 0.464 63 D N 0.995 121.462 120.400 0.111 0.000 2.689 63 D HA -0.019 4.628 4.640 0.011 0.000 0.237 63 D C 1.240 177.582 176.300 0.070 0.000 1.148 63 D CA 1.838 55.888 54.000 0.082 0.000 0.656 63 D CB -1.323 39.516 40.800 0.064 0.000 1.050 63 D HN 1.388 nan 8.370 nan 0.000 0.426 64 G N -1.205 107.642 108.800 0.079 0.000 2.284 64 G HA2 -0.291 3.675 3.960 0.011 0.000 0.230 64 G HA3 -0.291 3.675 3.960 0.011 0.000 0.230 64 G C 0.420 175.343 174.900 0.039 0.000 1.021 64 G CA 0.555 45.690 45.100 0.058 0.000 0.619 64 G HN 1.369 nan 8.290 nan 0.000 0.510 65 S N 0.070 115.792 115.700 0.037 0.000 2.603 65 S HA 0.670 5.147 4.470 0.011 0.000 0.268 65 S C 0.711 175.304 174.600 -0.012 0.000 1.317 65 S CA -0.099 58.103 58.200 0.004 0.000 1.012 65 S CB 1.487 64.688 63.200 0.001 0.000 0.926 65 S HN 0.697 nan 8.310 nan 0.000 0.539 66 L N 2.250 123.427 121.223 -0.078 0.000 3.094 66 L HA 0.335 4.681 4.340 0.011 0.000 0.254 66 L C 0.062 176.746 176.870 -0.310 0.000 1.298 66 L CA -0.265 54.480 54.840 -0.158 0.000 1.050 66 L CB -0.051 41.923 42.059 -0.141 0.000 1.420 66 L HN 0.886 nan 8.230 nan 0.000 0.548 67 S N -1.229 114.286 115.700 -0.309 0.000 2.546 67 S HA 0.732 5.209 4.470 0.011 0.000 0.272 67 S C -0.552 173.818 174.600 -0.384 0.000 1.140 67 S CA -0.777 57.138 58.200 -0.474 0.000 0.920 67 S CB 1.768 64.798 63.200 -0.283 0.000 1.083 67 S HN 0.138 nan 8.310 nan 0.000 0.476 68 F N 0.184 120.006 119.950 -0.213 0.000 3.255 68 F HA 0.654 5.189 4.527 0.014 0.000 0.204 68 F C 0.036 175.697 175.800 -0.231 0.000 1.613 68 F CA -1.036 56.812 58.000 -0.252 0.000 0.925 68 F CB -0.591 38.135 39.000 -0.456 0.000 1.893 68 F HN 0.485 nan 8.300 nan 0.000 0.306 69 D N 1.447 121.930 120.400 0.138 0.000 2.346 69 D HA 0.060 4.706 4.640 0.011 0.000 0.260 69 D C 0.029 176.346 176.300 0.029 0.000 1.252 69 D CA 0.865 54.895 54.000 0.050 0.000 0.895 69 D CB -0.360 40.471 40.800 0.051 0.000 1.097 69 D HN 0.593 nan 8.370 nan 0.000 0.489 70 D N 2.393 122.783 120.400 -0.018 0.000 2.911 70 D HA -0.197 4.449 4.640 0.011 0.000 0.227 70 D C -0.464 175.799 176.300 -0.063 0.000 1.164 70 D CA 0.811 54.793 54.000 -0.031 0.000 0.782 70 D CB -0.732 40.068 40.800 -0.001 0.000 1.094 70 D HN 0.662 nan 8.370 nan 0.000 0.425 71 M N -1.405 118.104 119.600 -0.153 0.000 2.426 71 M HA 0.450 4.937 4.480 0.011 0.000 0.289 71 M C -1.192 174.888 176.300 -0.368 0.000 1.168 71 M CA -0.975 54.190 55.300 -0.225 0.000 0.933 71 M CB 2.280 34.782 32.600 -0.163 0.000 1.750 71 M HN -0.035 nan 8.290 nan 0.000 0.494 72 R N 2.866 123.194 120.500 -0.286 0.000 2.502 72 R HA 0.794 5.140 4.340 0.011 0.000 0.298 72 R C -1.706 174.443 176.300 -0.252 0.000 1.018 72 R CA -0.877 55.044 56.100 -0.297 0.000 0.899 72 R CB 2.083 32.263 30.300 -0.200 0.000 1.181 72 R HN 0.988 nan 8.270 nan 0.000 0.444 73 L N 2.651 123.691 121.223 -0.305 0.000 2.379 73 L HA 0.619 4.965 4.340 0.011 0.000 0.269 73 L C -0.334 176.442 176.870 -0.158 0.000 1.084 73 L CA -0.187 54.508 54.840 -0.241 0.000 0.802 73 L CB 1.937 43.798 42.059 -0.331 0.000 1.175 73 L HN 1.045 nan 8.230 nan 0.000 0.448 74 T N -0.405 114.086 114.554 -0.105 0.000 3.594 74 T HA 0.310 4.666 4.350 0.011 0.000 0.315 74 T C 0.433 175.107 174.700 -0.044 0.000 0.912 74 T CA 0.079 62.136 62.100 -0.071 0.000 0.985 74 T CB -0.139 68.693 68.868 -0.061 0.000 1.201 74 T HN 0.790 nan 8.240 nan 0.000 0.569 75 G N 1.152 109.930 108.800 -0.036 0.000 2.563 75 G HA2 0.481 4.447 3.960 0.011 0.000 0.283 75 G HA3 0.481 4.447 3.960 0.011 0.000 0.283 75 G C 0.485 175.372 174.900 -0.022 0.000 1.309 75 G CA -0.593 44.499 45.100 -0.013 0.000 1.022 75 G HN 0.367 nan 8.290 nan 0.000 0.501 76 E N -0.875 119.315 120.200 -0.016 0.000 2.276 76 E HA 0.011 4.368 4.350 0.011 0.000 0.193 76 E C 2.214 178.783 176.600 -0.052 0.000 0.983 76 E CA -0.141 56.238 56.400 -0.035 0.000 0.861 76 E CB 0.130 29.811 29.700 -0.031 0.000 0.817 76 E HN 0.248 nan 8.360 nan 0.000 0.485 77 L N 1.200 122.419 121.223 -0.007 0.000 2.179 77 L HA 0.032 4.379 4.340 0.011 0.000 0.208 77 L C 2.228 179.143 176.870 0.075 0.000 1.096 77 L CA 1.153 56.019 54.840 0.043 0.000 0.779 77 L CB -0.166 41.965 42.059 0.121 0.000 0.922 77 L HN 0.066 nan 8.230 nan 0.000 0.443 78 A N -1.620 121.221 122.820 0.035 0.000 1.872 78 A HA -0.139 4.187 4.320 0.011 0.000 0.214 78 A C 2.250 179.824 177.584 -0.015 0.000 1.187 78 A CA 2.039 54.081 52.037 0.009 0.000 0.614 78 A CB -1.011 17.965 19.000 -0.040 0.000 0.826 78 A HN 0.418 nan 8.150 nan 0.000 0.442 79 T N -0.399 114.132 114.554 -0.040 0.000 2.746 79 T HA -0.110 4.247 4.350 0.011 0.000 0.267 79 T C 2.036 176.698 174.700 -0.064 0.000 1.039 79 T CA 1.885 63.956 62.100 -0.048 0.000 1.142 79 T CB -0.134 68.703 68.868 -0.051 0.000 0.866 79 T HN 0.430 nan 8.240 nan 0.000 0.444 80 K N -0.100 120.220 120.400 -0.133 0.000 2.296 80 K HA 0.044 4.371 4.320 0.011 0.000 0.200 80 K C 1.657 178.122 176.600 -0.226 0.000 1.048 80 K CA 1.101 57.250 56.287 -0.230 0.000 0.966 80 K CB -0.001 32.274 32.500 -0.376 0.000 0.754 80 K HN 0.564 nan 8.250 nan 0.000 0.466 81 H N -2.096 116.986 119.070 0.019 0.000 2.855 81 H HA 0.269 4.830 4.556 0.008 0.000 0.259 81 H C 1.033 176.374 175.328 0.021 0.000 0.972 81 H CA 0.252 56.317 56.048 0.029 0.000 1.213 81 H CB 0.845 30.640 29.762 0.054 0.000 1.451 81 H HN -0.033 nan 8.280 nan 0.000 0.484 82 L N 0.446 121.735 121.223 0.109 0.000 2.642 82 L HA 0.180 4.527 4.340 0.011 0.000 0.233 82 L C 0.638 177.533 176.870 0.041 0.000 1.077 82 L CA -0.082 54.797 54.840 0.064 0.000 0.879 82 L CB 0.454 42.530 42.059 0.029 0.000 1.151 82 L HN 0.118 nan 8.230 nan 0.000 0.495 83 S N -0.385 115.327 115.700 0.020 0.000 2.600 83 S HA 0.404 4.881 4.470 0.011 0.000 0.265 83 S C 1.256 175.879 174.600 0.038 0.000 1.325 83 S CA 0.224 58.434 58.200 0.017 0.000 1.002 83 S CB 1.180 64.377 63.200 -0.005 0.000 0.921 83 S HN 0.425 nan 8.310 nan 0.000 0.554 84 G N 0.370 109.196 108.800 0.042 0.000 2.155 84 G HA2 -0.251 3.716 3.960 0.011 0.000 0.257 84 G HA3 -0.251 3.716 3.960 0.011 0.000 0.257 84 G C 0.100 175.046 174.900 0.077 0.000 0.983 84 G CA 0.197 45.329 45.100 0.052 0.000 0.676 84 G HN 1.397 nan 8.290 nan 0.000 0.528 85 S N -0.885 114.874 115.700 0.097 0.000 2.617 85 S HA 0.650 5.126 4.470 0.011 0.000 0.283 85 S C 1.086 175.777 174.600 0.152 0.000 1.189 85 S CA -0.006 58.277 58.200 0.138 0.000 1.036 85 S CB 2.476 65.772 63.200 0.160 0.000 1.014 85 S HN 0.377 nan 8.310 nan 0.000 0.522 86 K N 0.430 120.934 120.400 0.172 0.000 2.031 86 K HA 0.129 4.455 4.320 0.011 0.000 0.205 86 K C -0.171 176.541 176.600 0.185 0.000 1.049 86 K CA 0.962 57.340 56.287 0.152 0.000 0.939 86 K CB -0.044 32.532 32.500 0.126 0.000 0.717 86 K HN 0.715 nan 8.250 nan 0.000 0.438 87 I N 1.138 121.871 120.570 0.271 0.000 2.545 87 I HA 0.305 4.482 4.170 0.011 0.000 0.292 87 I C -0.840 175.557 176.117 0.466 0.000 1.040 87 I CA -0.726 60.772 61.300 0.330 0.000 1.068 87 I CB 2.305 40.468 38.000 0.271 0.000 1.251 87 I HN -0.043 nan 8.210 nan 0.000 0.424 88 I N 4.624 125.435 120.570 0.403 0.000 2.410 88 I HA 0.271 4.447 4.170 0.011 0.000 0.286 88 I C -0.479 175.900 176.117 0.435 0.000 1.009 88 I CA -0.312 61.245 61.300 0.429 0.000 1.111 88 I CB 1.903 40.180 38.000 0.461 0.000 1.262 88 I HN 0.512 nan 8.210 nan 0.000 0.443 89 T N 5.632 120.465 114.554 0.464 0.000 2.817 89 T HA 0.260 4.616 4.350 0.011 0.000 0.293 89 T C -0.261 174.623 174.700 0.308 0.000 0.964 89 T CA -0.342 61.934 62.100 0.294 0.000 1.085 89 T CB 1.893 70.916 68.868 0.258 0.000 0.921 89 T HN 0.316 nan 8.240 nan 0.000 0.502 90 V N 5.341 125.379 119.914 0.206 0.000 2.370 90 V HA 0.684 4.810 4.120 0.011 0.000 0.283 90 V C -1.328 174.801 176.094 0.057 0.000 1.023 90 V CA -0.680 61.746 62.300 0.210 0.000 0.857 90 V CB -0.121 31.931 31.823 0.382 0.000 0.985 90 V HN 0.718 nan 8.190 nan 0.000 0.443 91 F N 6.113 126.112 119.950 0.082 0.000 2.497 91 F HA 0.820 5.353 4.527 0.010 0.000 0.331 91 F C -0.193 175.545 175.800 -0.103 0.000 1.060 91 F CA -0.994 57.029 58.000 0.039 0.000 0.989 91 F CB 1.886 40.862 39.000 -0.040 0.000 1.245 91 F HN 0.475 nan 8.300 nan 0.000 0.486 92 L N 1.555 122.747 121.223 -0.051 0.000 2.505 92 L HA 0.815 5.162 4.340 0.011 0.000 0.266 92 L C -1.397 175.384 176.870 -0.149 0.000 0.954 92 L CA -0.365 54.353 54.840 -0.203 0.000 0.852 92 L CB 1.543 43.290 42.059 -0.520 0.000 1.282 92 L HN 0.713 nan 8.230 nan 0.000 0.403 93 A N 2.757 125.525 122.820 -0.087 0.000 2.371 93 A HA 0.909 5.235 4.320 0.011 0.000 0.311 93 A C -0.731 176.823 177.584 -0.050 0.000 1.068 93 A CA -0.305 51.698 52.037 -0.058 0.000 0.744 93 A CB 1.884 20.852 19.000 -0.052 0.000 1.239 93 A HN 0.679 nan 8.150 nan 0.000 0.435 94 T N 1.097 115.630 114.554 -0.035 0.000 2.889 94 T HA 0.502 4.859 4.350 0.011 0.000 0.315 94 T C -0.057 174.637 174.700 -0.011 0.000 1.291 94 T CA -0.482 61.605 62.100 -0.022 0.000 1.028 94 T CB 0.837 69.691 68.868 -0.024 0.000 1.235 94 T HN 0.468 nan 8.240 nan 0.000 0.491 95 L N 2.301 123.522 121.223 -0.005 0.000 2.590 95 L HA 0.489 4.835 4.340 0.011 0.000 0.227 95 L C 1.355 178.224 176.870 -0.002 0.000 1.099 95 L CA 0.284 55.122 54.840 -0.003 0.000 0.872 95 L CB -0.343 41.716 42.059 -0.001 0.000 1.088 95 L HN 1.046 nan 8.230 nan 0.000 0.479 96 G N 1.613 110.413 108.800 0.000 0.000 2.661 96 G HA2 -0.233 3.733 3.960 0.011 0.000 0.685 96 G HA3 -0.233 3.733 3.960 0.011 0.000 0.685 96 G C 0.373 175.278 174.900 0.008 0.000 1.298 96 G CA 0.008 45.110 45.100 0.003 0.000 0.855 96 G HN 0.296 nan 8.290 nan 0.000 0.560 97 K N -0.230 120.176 120.400 0.009 0.000 2.296 97 K HA 0.128 4.455 4.320 0.011 0.000 0.200 97 K C 1.903 178.509 176.600 0.011 0.000 1.048 97 K CA 1.347 57.642 56.287 0.013 0.000 0.966 97 K CB 0.022 32.530 32.500 0.013 0.000 0.754 97 K HN 0.439 nan 8.250 nan 0.000 0.466 98 K N 1.035 121.438 120.400 0.006 0.000 2.283 98 K HA -0.012 4.314 4.320 0.011 0.000 0.202 98 K C 1.851 178.454 176.600 0.006 0.000 1.048 98 K CA 0.690 56.979 56.287 0.002 0.000 0.948 98 K CB 0.060 32.559 32.500 -0.002 0.000 0.742 98 K HN -0.055 nan 8.250 nan 0.000 0.458 99 V N 1.768 121.688 119.914 0.010 0.000 2.307 99 V HA -0.230 3.897 4.120 0.011 0.000 0.245 99 V C 1.417 177.529 176.094 0.031 0.000 1.045 99 V CA 1.887 64.197 62.300 0.017 0.000 1.024 99 V CB -0.341 31.489 31.823 0.013 0.000 0.651 99 V HN 0.264 nan 8.190 nan 0.000 0.449 100 D N -0.018 120.403 120.400 0.034 0.000 2.149 100 D HA -0.174 4.472 4.640 0.011 0.000 0.198 100 D C 2.229 178.559 176.300 0.050 0.000 0.990 100 D CA 1.343 55.374 54.000 0.051 0.000 0.839 100 D CB -0.147 40.680 40.800 0.045 0.000 0.948 100 D HN 0.552 nan 8.370 nan 0.000 0.460 101 E N -0.053 120.162 120.200 0.026 0.000 2.072 101 E HA -0.149 4.208 4.350 0.011 0.000 0.191 101 E C 1.864 178.453 176.600 -0.018 0.000 0.985 101 E CA 0.747 57.151 56.400 0.007 0.000 0.801 101 E CB 0.115 29.811 29.700 -0.007 0.000 0.750 101 E HN -0.043 nan 8.360 nan 0.000 0.452 102 K N 1.030 121.420 120.400 -0.016 0.000 2.097 102 K HA -0.074 4.253 4.320 0.011 0.000 0.206 102 K C 1.768 178.371 176.600 0.006 0.000 1.049 102 K CA 0.953 57.214 56.287 -0.043 0.000 0.933 102 K CB -0.239 32.278 32.500 0.028 0.000 0.717 102 K HN 0.100 nan 8.250 nan 0.000 0.442 103 I N 0.163 120.768 120.570 0.059 0.000 2.202 103 I HA -0.220 3.957 4.170 0.011 0.000 0.242 103 I C 2.101 178.288 176.117 0.116 0.000 1.091 103 I CA 1.169 62.509 61.300 0.067 0.000 1.368 103 I CB -0.163 37.897 38.000 0.100 0.000 1.058 103 I HN 0.153 nan 8.210 nan 0.000 0.410 104 E N 1.062 121.356 120.200 0.156 0.000 2.150 104 E HA -0.250 4.106 4.350 0.011 0.000 0.193 104 E C 1.958 178.629 176.600 0.117 0.000 0.985 104 E CA 1.206 57.732 56.400 0.210 0.000 0.814 104 E CB -0.131 29.648 29.700 0.132 0.000 0.752 104 E HN 0.394 nan 8.360 nan 0.000 0.466 105 E N -1.071 119.117 120.200 -0.020 0.000 2.085 105 E HA -0.213 4.144 4.350 0.011 0.000 0.194 105 E C 1.668 178.171 176.600 -0.161 0.000 0.994 105 E CA 1.177 57.485 56.400 -0.153 0.000 0.801 105 E CB -0.178 29.317 29.700 -0.342 0.000 0.743 105 E HN 0.480 nan 8.360 nan 0.000 0.453 106 Y N -1.101 119.192 120.300 -0.013 0.000 2.365 106 Y HA -0.061 4.496 4.550 0.010 0.000 0.293 106 Y C 2.061 177.949 175.900 -0.021 0.000 1.119 106 Y CA 0.420 58.488 58.100 -0.054 0.000 1.203 106 Y CB -0.067 38.314 38.460 -0.131 0.000 1.026 106 Y HN 0.049 nan 8.280 nan 0.000 0.549 107 F N -0.026 120.030 119.950 0.176 0.000 2.126 107 F HA -0.273 4.260 4.527 0.011 0.000 0.299 107 F C 2.564 178.410 175.800 0.076 0.000 1.096 107 F CA 1.232 59.300 58.000 0.114 0.000 1.255 107 F CB -0.211 38.846 39.000 0.096 0.000 0.997 107 F HN -0.125 nan 8.300 nan 0.000 0.479 108 R N 0.516 121.162 120.500 0.243 0.000 2.115 108 R HA -0.123 4.224 4.340 0.011 0.000 0.230 108 R C 1.821 178.182 176.300 0.102 0.000 1.111 108 R CA 1.176 57.357 56.100 0.135 0.000 0.976 108 R CB -0.098 30.250 30.300 0.081 0.000 0.870 108 R HN 0.173 nan 8.270 nan 0.000 0.445 109 K N -1.178 119.285 120.400 0.105 0.000 2.486 109 K HA 0.051 4.377 4.320 0.011 0.000 0.194 109 K C 0.731 177.393 176.600 0.104 0.000 1.033 109 K CA 0.660 57.005 56.287 0.095 0.000 1.004 109 K CB 0.513 33.082 32.500 0.115 0.000 0.798 109 K HN 0.421 nan 8.250 nan 0.000 0.495 110 G N 1.824 110.701 108.800 0.129 0.000 2.136 110 G HA2 -0.241 3.726 3.960 0.011 0.000 0.242 110 G HA3 -0.241 3.726 3.960 0.011 0.000 0.242 110 G C -0.238 174.719 174.900 0.096 0.000 0.989 110 G CA -0.156 45.011 45.100 0.113 0.000 0.682 110 G HN 0.361 nan 8.290 nan 0.000 0.522 111 E N 0.775 121.042 120.200 0.111 0.000 2.261 111 E HA 0.151 4.507 4.350 0.011 0.000 0.308 111 E C 0.493 177.079 176.600 -0.022 0.000 1.400 111 E CA -0.334 56.091 56.400 0.043 0.000 1.542 111 E CB 0.240 29.991 29.700 0.085 0.000 1.369 111 E HN 0.358 nan 8.360 nan 0.000 0.493 112 D N 1.044 121.457 120.400 0.021 0.000 2.117 112 D HA -0.139 4.507 4.640 0.011 0.000 0.198 112 D C 1.854 178.113 176.300 -0.069 0.000 0.982 112 D CA 0.511 54.544 54.000 0.055 0.000 0.828 112 D CB 0.251 41.153 40.800 0.170 0.000 0.967 112 D HN 0.315 nan 8.370 nan 0.000 0.464 113 L N 0.699 121.835 121.223 -0.145 0.000 2.046 113 L HA -0.109 4.238 4.340 0.011 0.000 0.208 113 L C 2.431 179.083 176.870 -0.364 0.000 1.077 113 L CA 0.754 55.404 54.840 -0.316 0.000 0.747 113 L CB -0.257 41.598 42.059 -0.340 0.000 0.896 113 L HN 0.103 nan 8.230 nan 0.000 0.432 114 L N -0.417 120.644 121.223 -0.270 0.000 2.012 114 L HA -0.244 4.102 4.340 0.011 0.000 0.210 114 L C 2.668 179.423 176.870 -0.193 0.000 1.073 114 L CA 1.649 56.338 54.840 -0.251 0.000 0.748 114 L CB -0.357 41.446 42.059 -0.427 0.000 0.891 114 L HN 0.305 nan 8.230 nan 0.000 0.431 115 A N -0.886 121.764 122.820 -0.285 0.000 1.930 115 A HA -0.273 4.054 4.320 0.011 0.000 0.217 115 A C 2.042 179.480 177.584 -0.243 0.000 1.175 115 A CA 1.424 53.210 52.037 -0.419 0.000 0.627 115 A CB -0.806 17.525 19.000 -1.115 0.000 0.815 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 F N -0.535 119.267 119.950 -0.248 0.000 2.146 116 F HA -0.042 4.491 4.527 0.010 0.000 0.298 116 F C 1.992 177.955 175.800 0.272 0.000 1.096 116 F CA 1.230 59.268 58.000 0.064 0.000 1.275 116 F CB -0.327 38.716 39.000 0.072 0.000 1.008 116 F HN 0.288 nan 8.300 nan 0.000 0.480 117 F N -0.332 119.676 119.950 0.097 0.000 2.163 117 F HA -0.180 4.353 4.527 0.010 0.000 0.297 117 F C 2.317 178.107 175.800 -0.016 0.000 1.094 117 F CA 0.659 58.680 58.000 0.035 0.000 1.290 117 F CB -0.403 38.653 39.000 0.093 0.000 1.017 117 F HN -0.106 nan 8.300 nan 0.000 0.483 118 I N 0.340 121.012 120.570 0.170 0.000 2.208 118 I HA -0.347 3.829 4.170 0.011 0.000 0.245 118 I C 2.058 178.200 176.117 0.042 0.000 1.097 118 I CA 1.557 62.904 61.300 0.079 0.000 1.363 118 I CB -0.421 37.609 38.000 0.051 0.000 1.051 118 I HN 0.095 nan 8.210 nan 0.000 0.413 119 D N 0.801 121.211 120.400 0.017 0.000 2.084 119 D HA -0.149 4.497 4.640 0.011 0.000 0.194 119 D C 2.228 178.499 176.300 -0.050 0.000 0.990 119 D CA 1.749 55.742 54.000 -0.011 0.000 0.826 119 D CB -0.394 40.392 40.800 -0.023 0.000 0.971 119 D HN 0.266 nan 8.370 nan 0.000 0.453 120 G N 0.438 109.176 108.800 -0.105 0.000 2.459 120 G HA2 -0.221 3.746 3.960 0.011 0.000 0.217 120 G HA3 -0.221 3.746 3.960 0.011 0.000 0.217 120 G C 1.880 176.749 174.900 -0.052 0.000 1.183 120 G CA 0.851 45.877 45.100 -0.123 0.000 0.776 120 G HN 0.387 nan 8.290 nan 0.000 0.552 121 I N 1.415 121.974 120.570 -0.019 0.000 2.361 121 I HA -0.143 4.034 4.170 0.011 0.000 0.251 121 I C 3.187 179.328 176.117 0.040 0.000 1.133 121 I CA 0.841 62.156 61.300 0.025 0.000 1.413 121 I CB -0.110 37.937 38.000 0.079 0.000 1.073 121 I HN 0.250 nan 8.210 nan 0.000 0.424 122 A N -0.359 122.475 122.820 0.023 0.000 2.014 122 A HA -0.143 4.184 4.320 0.011 0.000 0.218 122 A C 2.461 180.061 177.584 0.027 0.000 1.163 122 A CA 1.632 53.681 52.037 0.021 0.000 0.652 122 A CB -0.507 18.502 19.000 0.013 0.000 0.808 122 A HN 0.321 nan 8.150 nan 0.000 0.449 123 S N -0.408 115.303 115.700 0.018 0.000 2.382 123 S HA -0.113 4.364 4.470 0.011 0.000 0.228 123 S C 1.846 176.474 174.600 0.047 0.000 1.027 123 S CA 1.367 59.579 58.200 0.020 0.000 0.991 123 S CB -0.176 63.024 63.200 0.001 0.000 0.823 123 S HN 0.606 nan 8.310 nan 0.000 0.469 124 E N 0.476 120.718 120.200 0.070 0.000 2.250 124 E HA 0.072 4.428 4.350 0.011 0.000 0.192 124 E C 1.877 178.591 176.600 0.190 0.000 0.986 124 E CA 0.183 56.670 56.400 0.145 0.000 0.849 124 E CB -0.318 29.461 29.700 0.131 0.000 0.797 124 E HN 0.517 nan 8.360 nan 0.000 0.482 125 M N 0.686 120.358 119.600 0.119 0.000 2.117 125 M HA -0.131 4.355 4.480 0.011 0.000 0.262 125 M C 2.250 178.610 176.300 0.100 0.000 1.065 125 M CA 1.206 56.574 55.300 0.113 0.000 1.114 125 M CB 0.010 32.646 32.600 0.059 0.000 1.361 125 M HN -0.001 nan 8.290 nan 0.000 0.408 126 V N 0.383 120.333 119.914 0.059 0.000 2.453 126 V HA -0.226 3.901 4.120 0.011 0.000 0.247 126 V C 2.062 178.157 176.094 0.002 0.000 1.048 126 V CA 2.450 64.764 62.300 0.024 0.000 1.049 126 V CB -0.410 31.416 31.823 0.004 0.000 0.672 126 V HN 0.659 nan 8.190 nan 0.000 0.457 127 E N -0.286 119.920 120.200 0.011 0.000 2.077 127 E HA -0.249 4.107 4.350 0.011 0.000 0.193 127 E C 1.836 178.344 176.600 -0.154 0.000 0.989 127 E CA 2.083 58.433 56.400 -0.083 0.000 0.800 127 E CB -0.537 29.116 29.700 -0.078 0.000 0.746 127 E HN 0.767 nan 8.360 nan 0.000 0.452 128 Y N -0.441 119.839 120.300 -0.032 0.000 2.516 128 Y HA 0.180 4.737 4.550 0.012 0.000 0.291 128 Y C 2.066 177.946 175.900 -0.033 0.000 1.131 128 Y CA 0.673 58.757 58.100 -0.028 0.000 1.281 128 Y CB -0.132 38.326 38.460 -0.004 0.000 1.013 128 Y HN 0.189 nan 8.280 nan 0.000 0.554 129 A N -0.217 122.651 122.820 0.080 0.000 1.873 129 A HA -0.177 4.150 4.320 0.011 0.000 0.215 129 A C 2.069 179.633 177.584 -0.034 0.000 1.186 129 A CA 1.484 53.541 52.037 0.033 0.000 0.616 129 A CB -0.961 18.053 19.000 0.024 0.000 0.823 129 A HN 0.397 nan 8.150 nan 0.000 0.442 130 L N -0.135 121.031 121.223 -0.095 0.000 2.131 130 L HA -0.104 4.242 4.340 0.011 0.000 0.210 130 L C 2.297 179.001 176.870 -0.276 0.000 1.092 130 L CA 1.841 56.563 54.840 -0.196 0.000 0.759 130 L CB -0.504 41.405 42.059 -0.251 0.000 0.903 130 L HN 0.346 nan 8.230 nan 0.000 0.435 131 R N -1.021 119.336 120.500 -0.238 0.000 2.200 131 R HA -0.064 4.282 4.340 0.011 0.000 0.208 131 R C 2.218 178.446 176.300 -0.121 0.000 1.033 131 R CA 0.693 56.652 56.100 -0.235 0.000 1.000 131 R CB -0.109 30.009 30.300 -0.304 0.000 0.906 131 R HN 0.308 nan 8.270 nan 0.000 0.462 132 K N 0.409 120.773 120.400 -0.060 0.000 2.057 132 K HA -0.088 4.238 4.320 0.011 0.000 0.207 132 K C 1.788 178.354 176.600 -0.056 0.000 1.049 132 K CA 1.112 57.389 56.287 -0.017 0.000 0.931 132 K CB 0.205 32.716 32.500 0.019 0.000 0.714 132 K HN -0.019 nan 8.250 nan 0.000 0.440 133 V N 1.276 121.126 119.914 -0.106 0.000 2.446 133 V HA -0.195 3.931 4.120 0.011 0.000 0.244 133 V C 2.089 178.076 176.094 -0.178 0.000 1.039 133 V CA 1.737 63.938 62.300 -0.164 0.000 1.045 133 V CB -0.343 31.363 31.823 -0.195 0.000 0.681 133 V HN 0.482 nan 8.190 nan 0.000 0.459 134 D N 1.195 121.459 120.400 -0.227 0.000 2.106 134 D HA -0.249 4.397 4.640 0.011 0.000 0.191 134 D C 2.085 178.372 176.300 -0.023 0.000 0.997 134 D CA 2.050 55.934 54.000 -0.193 0.000 0.834 134 D CB 0.168 40.730 40.800 -0.396 0.000 0.956 134 D HN 0.384 nan 8.370 nan 0.000 0.448 135 A N 0.729 123.528 122.820 -0.035 0.000 1.978 135 A HA -0.174 4.152 4.320 0.011 0.000 0.220 135 A C 2.167 179.773 177.584 0.038 0.000 1.170 135 A CA 1.327 53.377 52.037 0.022 0.000 0.636 135 A CB -0.371 18.637 19.000 0.014 0.000 0.810 135 A HN 0.226 nan 8.150 nan 0.000 0.448 136 E N 0.124 120.324 120.200 0.000 0.000 2.047 136 E HA -0.079 4.278 4.350 0.011 0.000 0.191 136 E C 1.972 178.574 176.600 0.003 0.000 0.987 136 E CA 0.854 57.250 56.400 -0.006 0.000 0.799 136 E CB -0.377 29.296 29.700 -0.045 0.000 0.752 136 E HN 0.670 nan 8.360 nan 0.000 0.449 137 L N 0.234 121.458 121.223 0.001 0.000 2.450 137 L HA -0.111 4.235 4.340 0.011 0.000 0.224 137 L C 2.500 179.430 176.870 0.099 0.000 1.149 137 L CA 0.695 55.539 54.840 0.006 0.000 0.816 137 L CB -0.197 41.896 42.059 0.056 0.000 0.932 137 L HN 0.025 nan 8.230 nan 0.000 0.449 138 R N -0.480 120.172 120.500 0.254 0.000 2.075 138 R HA -0.008 4.338 4.340 0.011 0.000 0.220 138 R C 2.298 178.698 176.300 0.167 0.000 1.118 138 R CA 0.727 57.041 56.100 0.356 0.000 0.986 138 R CB -0.124 30.345 30.300 0.281 0.000 0.884 138 R HN 0.195 nan 8.270 nan 0.000 0.439 139 M N 0.988 120.648 119.600 0.099 0.000 2.202 139 M HA -0.191 4.296 4.480 0.011 0.000 0.262 139 M C 1.628 177.946 176.300 0.030 0.000 1.063 139 M CA 1.729 57.064 55.300 0.058 0.000 1.097 139 M CB 0.150 32.775 32.600 0.042 0.000 1.382 139 M HN -0.043 nan 8.290 nan 0.000 0.413 140 K N -0.106 120.298 120.400 0.006 0.000 2.044 140 K HA -0.031 4.295 4.320 0.011 0.000 0.204 140 K C 0.481 177.049 176.600 -0.054 0.000 1.049 140 K CA 0.907 57.178 56.287 -0.027 0.000 0.945 140 K CB 0.114 32.585 32.500 -0.049 0.000 0.724 140 K HN 0.340 nan 8.250 nan 0.000 0.440 141 R N 1.104 121.546 120.500 -0.097 0.000 4.390 141 R HA 0.149 4.496 4.340 0.011 0.000 0.229 141 R C 0.378 176.674 176.300 -0.006 0.000 1.674 141 R CA -0.222 55.794 56.100 -0.141 0.000 1.526 141 R CB 0.491 30.530 30.300 -0.436 0.000 1.418 141 R HN 0.006 nan 8.270 nan 0.000 0.790 142 S N 1.195 116.904 115.700 0.015 0.000 2.562 142 S HA -0.082 4.394 4.470 0.011 0.000 0.221 142 S C 1.588 176.216 174.600 0.046 0.000 0.975 142 S CA 0.331 58.559 58.200 0.048 0.000 0.918 142 S CB -0.040 63.181 63.200 0.035 0.000 0.772 142 S HN 0.603 nan 8.310 nan 0.000 0.531 143 N N 2.171 120.888 118.700 0.029 0.000 2.223 143 N HA -0.079 4.668 4.740 0.011 0.000 0.185 143 N C 0.427 175.980 175.510 0.071 0.000 1.016 143 N CA 0.714 53.786 53.050 0.036 0.000 0.863 143 N CB -0.486 38.010 38.487 0.015 0.000 0.983 143 N HN 0.366 nan 8.380 nan 0.000 0.429 144 L N 0.304 121.592 121.223 0.108 0.000 2.334 144 L HA 0.342 4.688 4.340 0.011 0.000 0.272 144 L C 0.404 177.420 176.870 0.243 0.000 1.020 144 L CA -0.866 54.091 54.840 0.195 0.000 0.812 144 L CB 1.710 43.934 42.059 0.276 0.000 1.264 144 L HN 0.078 nan 8.230 nan 0.000 0.439 145 E N 1.356 121.686 120.200 0.216 0.000 2.070 145 E HA 0.201 4.558 4.350 0.011 0.000 0.282 145 E C -0.000 176.707 176.600 0.179 0.000 1.104 145 E CA -0.537 55.962 56.400 0.165 0.000 0.876 145 E CB 1.076 30.841 29.700 0.108 0.000 1.055 145 E HN 0.764 nan 8.360 nan 0.000 0.401 146 G N 3.771 112.664 108.800 0.155 0.000 2.335 146 G HA2 0.025 3.991 3.960 0.011 0.000 0.268 146 G HA3 0.025 3.991 3.960 0.011 0.000 0.268 146 G C 0.507 175.328 174.900 -0.132 0.000 1.228 146 G CA 0.073 45.114 45.100 -0.099 0.000 0.968 146 G HN 0.572 nan 8.290 nan 0.000 0.459 147 S N 2.637 118.202 115.700 -0.224 0.000 2.463 147 S HA 0.544 5.020 4.470 0.011 0.000 0.241 147 S C -0.146 174.457 174.600 0.006 0.000 1.299 147 S CA 0.035 58.182 58.200 -0.089 0.000 0.979 147 S CB 0.407 63.558 63.200 -0.082 0.000 0.950 147 S HN 0.500 nan 8.310 nan 0.000 0.516 148 F N 0.011 119.833 119.950 -0.213 0.000 2.613 148 F HA 0.558 5.090 4.527 0.008 0.000 0.314 148 F C 0.230 175.961 175.800 -0.116 0.000 1.075 148 F CA -1.192 56.686 58.000 -0.203 0.000 0.945 148 F CB 1.725 40.578 39.000 -0.245 0.000 1.310 148 F HN 0.610 nan 8.300 nan 0.000 0.467 149 R N 2.849 122.791 120.500 -0.930 0.000 2.570 149 R HA 0.482 4.828 4.340 0.011 0.000 0.277 149 R C -1.042 175.117 176.300 -0.236 0.000 1.039 149 R CA 0.226 55.969 56.100 -0.596 0.000 1.065 149 R CB 0.278 30.054 30.300 -0.872 0.000 0.964 149 R HN 0.612 nan 8.270 nan 0.000 0.428 150 I N -1.059 119.491 120.570 -0.033 0.000 2.752 150 I HA 0.440 4.616 4.170 0.011 0.000 0.295 150 I C -1.111 175.018 176.117 0.020 0.000 1.219 150 I CA -0.485 60.866 61.300 0.084 0.000 1.030 150 I CB 2.737 40.855 38.000 0.197 0.000 1.259 150 I HN 0.329 nan 8.210 nan 0.000 0.423 151 S N 4.219 119.744 115.700 -0.290 0.000 2.542 151 S HA 0.704 5.181 4.470 0.011 0.000 0.293 151 S C -2.765 171.625 174.600 -0.350 0.000 1.089 151 S CA -1.384 56.523 58.200 -0.488 0.000 0.961 151 S CB 1.500 64.151 63.200 -0.915 0.000 1.062 151 S HN 0.553 nan 8.310 nan 0.000 0.483 152 P HA 0.124 nan 4.420 nan 0.000 0.270 152 P C 1.237 178.527 177.300 -0.016 0.000 1.216 152 P CA 1.239 64.333 63.100 -0.010 0.000 0.788 152 P CB 0.023 31.724 31.700 0.003 0.000 0.883 153 G N -0.923 107.932 108.800 0.091 0.000 2.382 153 G HA2 -0.288 3.679 3.960 0.011 0.000 0.259 153 G HA3 -0.288 3.679 3.960 0.011 0.000 0.259 153 G C 0.039 175.125 174.900 0.311 0.000 1.009 153 G CA 0.146 45.347 45.100 0.169 0.000 0.625 153 G HN 0.405 nan 8.290 nan 0.000 0.541 154 Y N 1.453 121.787 120.300 0.056 0.000 2.379 154 Y HA 0.434 4.990 4.550 0.010 0.000 0.337 154 Y C 1.997 177.926 175.900 0.047 0.000 1.238 154 Y CA -0.374 57.756 58.100 0.050 0.000 1.405 154 Y CB 0.140 38.632 38.460 0.055 0.000 1.310 154 Y HN 0.618 nan 8.280 nan 0.000 0.569 155 G N 2.540 111.441 108.800 0.169 0.000 2.787 155 G HA2 -0.418 3.548 3.960 0.011 0.000 0.374 155 G HA3 -0.418 3.548 3.960 0.011 0.000 0.374 155 G C 0.611 175.564 174.900 0.090 0.000 1.003 155 G CA 1.591 46.747 45.100 0.095 0.000 0.833 155 G HN 0.673 nan 8.290 nan 0.000 0.824 156 D N 0.066 120.511 120.400 0.075 0.000 2.369 156 D HA 0.306 4.952 4.640 0.011 0.000 0.211 156 D C 0.686 177.014 176.300 0.047 0.000 1.077 156 D CA -0.325 53.704 54.000 0.048 0.000 0.842 156 D CB 0.172 40.986 40.800 0.024 0.000 0.947 156 D HN 0.224 nan 8.370 nan 0.000 0.509 157 L N 2.511 123.778 121.223 0.073 0.000 2.360 157 L HA 0.305 4.652 4.340 0.011 0.000 0.276 157 L C -2.364 174.546 176.870 0.067 0.000 1.121 157 L CA -2.345 52.532 54.840 0.063 0.000 0.845 157 L CB 0.461 42.581 42.059 0.101 0.000 1.143 157 L HN -0.247 nan 8.230 nan 0.000 0.452 158 P HA 0.002 nan 4.420 nan 0.000 0.266 158 P C 0.767 178.093 177.300 0.044 0.000 1.215 158 P CA -0.241 62.883 63.100 0.042 0.000 0.763 158 P CB 0.502 32.206 31.700 0.006 0.000 0.806 159 L N 3.490 124.763 121.223 0.084 0.000 2.456 159 L HA -0.227 4.119 4.340 0.011 0.000 0.225 159 L C 2.237 179.127 176.870 0.033 0.000 1.142 159 L CA 1.861 56.762 54.840 0.100 0.000 0.796 159 L CB -1.078 41.084 42.059 0.171 0.000 0.920 159 L HN 0.379 nan 8.230 nan 0.000 0.446 160 S N -1.350 114.298 115.700 -0.087 0.000 2.423 160 S HA -0.107 4.370 4.470 0.011 0.000 0.231 160 S C 1.984 176.365 174.600 -0.364 0.000 1.014 160 S CA 0.619 58.505 58.200 -0.524 0.000 0.965 160 S CB -0.194 62.760 63.200 -0.410 0.000 0.785 160 S HN 0.492 nan 8.310 nan 0.000 0.495 161 L N 1.471 122.613 121.223 -0.135 0.000 2.187 161 L HA -0.108 4.238 4.340 0.011 0.000 0.213 161 L C 2.154 179.007 176.870 -0.028 0.000 1.100 161 L CA 0.951 55.766 54.840 -0.041 0.000 0.765 161 L CB -0.776 41.325 42.059 0.069 0.000 0.904 161 L HN 0.358 nan 8.230 nan 0.000 0.437 162 N N 0.188 118.863 118.700 -0.041 0.000 2.223 162 N HA -0.189 4.557 4.740 0.011 0.000 0.185 162 N C 1.757 177.264 175.510 -0.006 0.000 1.016 162 N CA 1.010 54.058 53.050 -0.004 0.000 0.863 162 N CB -0.152 38.351 38.487 0.027 0.000 0.983 162 N HN 0.300 nan 8.380 nan 0.000 0.429 163 K N 0.948 121.296 120.400 -0.087 0.000 2.148 163 K HA -0.079 4.247 4.320 0.011 0.000 0.204 163 K C 1.291 177.866 176.600 -0.042 0.000 1.050 163 K CA 0.872 57.121 56.287 -0.064 0.000 0.942 163 K CB 0.265 32.661 32.500 -0.173 0.000 0.724 163 K HN 0.028 nan 8.250 nan 0.000 0.446 164 K N 0.999 121.365 120.400 -0.057 0.000 1.974 164 K HA -0.074 4.253 4.320 0.011 0.000 0.211 164 K C 2.130 178.747 176.600 0.028 0.000 1.039 164 K CA 1.079 57.358 56.287 -0.013 0.000 0.947 164 K CB -0.842 31.658 32.500 0.000 0.000 0.735 164 K HN 0.160 nan 8.250 nan 0.000 0.441 165 I N 1.613 122.223 120.570 0.066 0.000 2.597 165 I HA -0.281 3.896 4.170 0.011 0.000 0.262 165 I C 2.067 178.285 176.117 0.169 0.000 1.194 165 I CA 1.152 62.523 61.300 0.118 0.000 1.437 165 I CB -0.291 37.778 38.000 0.115 0.000 1.096 165 I HN 0.154 nan 8.210 nan 0.000 0.451 166 A N -0.405 122.483 122.820 0.115 0.000 2.115 166 A HA -0.032 4.295 4.320 0.011 0.000 0.211 166 A C 2.116 179.754 177.584 0.090 0.000 1.169 166 A CA 0.409 52.531 52.037 0.142 0.000 0.787 166 A CB -0.075 18.984 19.000 0.098 0.000 0.858 166 A HN 0.267 nan 8.150 nan 0.000 0.474 167 E N 0.590 120.810 120.200 0.033 0.000 2.107 167 E HA -0.066 4.291 4.350 0.011 0.000 0.191 167 E C 1.645 178.216 176.600 -0.049 0.000 0.982 167 E CA 0.928 57.328 56.400 -0.001 0.000 0.809 167 E CB -0.342 29.352 29.700 -0.011 0.000 0.756 167 E HN 0.633 nan 8.360 nan 0.000 0.459 168 I N -0.396 120.106 120.570 -0.114 0.000 2.091 168 I HA -0.295 3.882 4.170 0.011 0.000 0.239 168 I C 1.314 177.235 176.117 -0.327 0.000 1.061 168 I CA 1.411 62.529 61.300 -0.304 0.000 1.317 168 I CB -0.280 37.391 38.000 -0.548 0.000 1.031 168 I HN 0.113 nan 8.210 nan 0.000 0.401 169 F N 0.314 120.266 119.950 0.003 0.000 2.732 169 F HA 0.102 4.635 4.527 0.009 0.000 0.303 169 F C 2.075 177.869 175.800 -0.010 0.000 1.110 169 F CA 0.036 58.030 58.000 -0.010 0.000 1.355 169 F CB -0.276 38.721 39.000 -0.006 0.000 1.081 169 F HN -0.095 nan 8.300 nan 0.000 0.565 170 K N 0.569 121.037 120.400 0.114 0.000 2.211 170 K HA -0.158 4.169 4.320 0.011 0.000 0.204 170 K C 1.469 178.103 176.600 0.055 0.000 1.047 170 K CA 1.125 57.458 56.287 0.076 0.000 0.935 170 K CB 0.115 32.639 32.500 0.039 0.000 0.728 170 K HN 0.225 nan 8.250 nan 0.000 0.452 171 E N -0.004 120.222 120.200 0.043 0.000 2.400 171 E HA -0.061 4.296 4.350 0.011 0.000 0.195 171 E C 1.325 177.951 176.600 0.043 0.000 1.012 171 E CA 0.536 56.954 56.400 0.029 0.000 0.875 171 E CB 0.366 30.068 29.700 0.004 0.000 0.859 171 E HN 0.272 nan 8.360 nan 0.000 0.498 172 E N 0.386 120.630 120.200 0.073 0.000 2.400 172 E HA 0.092 4.449 4.350 0.011 0.000 0.195 172 E C 0.520 177.144 176.600 0.040 0.000 1.012 172 E CA -0.017 56.420 56.400 0.062 0.000 0.875 172 E CB 1.157 30.921 29.700 0.107 0.000 0.859 172 E HN -0.059 nan 8.360 nan 0.000 0.498 173 V N 1.837 121.781 119.914 0.050 0.000 3.023 173 V HA 0.075 4.201 4.120 0.011 0.000 0.294 173 V C -1.892 174.222 176.094 0.033 0.000 1.324 173 V CA -1.040 61.276 62.300 0.027 0.000 0.979 173 V CB 2.164 33.990 31.823 0.004 0.000 1.093 173 V HN -0.061 nan 8.190 nan 0.000 0.434 174 D N 4.961 125.373 120.400 0.021 0.000 2.422 174 D HA 0.383 5.029 4.640 0.011 0.000 0.263 174 D C -0.270 176.046 176.300 0.026 0.000 1.334 174 D CA 0.456 54.469 54.000 0.022 0.000 1.105 174 D CB 0.430 41.239 40.800 0.015 0.000 1.107 174 D HN 0.337 nan 8.370 nan 0.000 0.522 175 V N 1.968 121.905 119.914 0.038 0.000 3.114 175 V HA 0.596 4.722 4.120 0.011 0.000 0.308 175 V C -0.110 176.014 176.094 0.050 0.000 1.168 175 V CA -0.836 61.490 62.300 0.044 0.000 1.015 175 V CB 2.614 34.469 31.823 0.054 0.000 1.050 175 V HN 0.494 nan 8.190 nan 0.000 0.433 176 N N -0.321 118.410 118.700 0.051 0.000 3.449 176 N HA 0.751 5.498 4.740 0.011 0.000 0.312 176 N C -1.580 173.969 175.510 0.063 0.000 1.557 176 N CA -0.032 53.051 53.050 0.054 0.000 0.864 176 N CB 2.162 40.676 38.487 0.044 0.000 1.799 176 N HN 0.479 nan 8.380 nan 0.000 0.554 177 V N -0.459 119.498 119.914 0.071 0.000 3.080 177 V HA 0.700 4.827 4.120 0.011 0.000 0.311 177 V C -0.756 175.381 176.094 0.073 0.000 1.389 177 V CA -0.974 61.381 62.300 0.091 0.000 1.049 177 V CB 1.984 33.895 31.823 0.146 0.000 1.078 177 V HN 0.673 nan 8.190 nan 0.000 0.468 178 I N -2.762 117.851 120.570 0.072 0.000 2.548 178 I HA 0.546 4.722 4.170 0.011 0.000 0.287 178 I C 0.750 176.848 176.117 -0.030 0.000 1.103 178 I CA -0.482 60.833 61.300 0.025 0.000 1.049 178 I CB 1.966 39.972 38.000 0.010 0.000 1.232 178 I HN 0.755 nan 8.210 nan 0.000 0.429 179 E N 1.826 121.997 120.200 -0.049 0.000 2.559 179 E HA -0.357 3.999 4.350 0.011 0.000 0.252 179 E C 0.691 177.119 176.600 -0.287 0.000 1.177 179 E CA 2.545 58.878 56.400 -0.112 0.000 1.084 179 E CB -0.037 29.624 29.700 -0.065 0.000 0.904 179 E HN 0.881 nan 8.360 nan 0.000 0.442 180 D N -1.746 118.470 120.400 -0.306 0.000 2.766 180 D HA 0.038 4.684 4.640 0.011 0.000 0.284 180 D C 1.806 177.829 176.300 -0.461 0.000 1.050 180 D CA 1.241 55.030 54.000 -0.353 0.000 0.945 180 D CB 0.082 40.778 40.800 -0.173 0.000 1.272 180 D HN 0.131 nan 8.370 nan 0.000 0.482 181 S N -1.042 114.484 115.700 -0.289 0.000 2.486 181 S HA 0.045 4.522 4.470 0.011 0.000 0.220 181 S C 0.505 175.091 174.600 -0.024 0.000 1.011 181 S CA -0.135 57.978 58.200 -0.144 0.000 0.921 181 S CB -0.159 63.018 63.200 -0.037 0.000 0.785 181 S HN 0.381 nan 8.310 nan 0.000 0.517 182 Y N 0.031 120.345 120.300 0.022 0.000 3.661 182 Y HA -0.170 4.383 4.550 0.005 0.000 0.224 182 Y C -0.216 175.698 175.900 0.024 0.000 1.342 182 Y CA -0.315 57.799 58.100 0.024 0.000 1.723 182 Y CB -2.282 36.194 38.460 0.026 0.000 1.546 182 Y HN 0.161 nan 8.280 nan 0.000 0.631 183 V N 2.203 122.191 119.914 0.124 0.000 2.607 183 V HA 0.255 4.382 4.120 0.011 0.000 0.289 183 V C 0.661 176.802 176.094 0.079 0.000 1.053 183 V CA -0.711 61.642 62.300 0.087 0.000 0.996 183 V CB 1.482 33.337 31.823 0.054 0.000 0.995 183 V HN 0.216 nan 8.190 nan 0.000 0.476 184 L N 5.401 126.663 121.223 0.065 0.000 2.371 184 L HA 0.523 4.870 4.340 0.011 0.000 0.272 184 L C -0.226 176.671 176.870 0.044 0.000 1.124 184 L CA -0.247 54.626 54.840 0.054 0.000 0.816 184 L CB 1.266 43.349 42.059 0.040 0.000 1.129 184 L HN 0.591 nan 8.230 nan 0.000 0.448 185 V N 1.041 120.980 119.914 0.042 0.000 2.656 185 V HA 0.605 4.731 4.120 0.011 0.000 0.307 185 V C -2.585 173.528 176.094 0.031 0.000 1.051 185 V CA -2.587 59.734 62.300 0.035 0.000 0.893 185 V CB 1.427 33.271 31.823 0.034 0.000 0.999 185 V HN 0.478 nan 8.190 nan 0.000 0.426 186 P HA 0.253 nan 4.420 nan 0.000 0.270 186 P C 0.501 177.816 177.300 0.026 0.000 1.223 186 P CA -0.243 62.872 63.100 0.025 0.000 0.785 186 P CB 0.693 32.405 31.700 0.019 0.000 0.923 187 R N 1.811 122.329 120.500 0.031 0.000 2.148 187 R HA -0.031 4.316 4.340 0.011 0.000 0.223 187 R C 0.385 176.702 176.300 0.027 0.000 1.088 187 R CA 1.216 57.336 56.100 0.034 0.000 0.985 187 R CB -0.035 30.292 30.300 0.045 0.000 0.880 187 R HN 0.187 nan 8.270 nan 0.000 0.451 188 K N 1.874 122.288 120.400 0.023 0.000 2.502 188 K HA 0.144 4.471 4.320 0.011 0.000 0.244 188 K C -1.029 175.574 176.600 0.005 0.000 1.249 188 K CA 0.153 56.449 56.287 0.015 0.000 1.193 188 K CB 0.962 33.471 32.500 0.016 0.000 1.674 188 K HN 0.082 nan 8.250 nan 0.000 0.302 189 T N 1.223 115.778 114.554 0.002 0.000 2.916 189 T HA 0.588 4.944 4.350 0.011 0.000 0.298 189 T C -0.310 174.378 174.700 -0.020 0.000 1.031 189 T CA -0.451 61.643 62.100 -0.010 0.000 0.993 189 T CB 1.679 70.546 68.868 -0.001 0.000 1.045 189 T HN 0.196 nan 8.240 nan 0.000 0.454 190 I N 0.895 121.441 120.570 -0.042 0.000 3.174 190 I HA 0.670 4.846 4.170 0.011 0.000 0.313 190 I C -0.532 175.531 176.117 -0.090 0.000 1.155 190 I CA -0.568 60.692 61.300 -0.067 0.000 0.977 190 I CB 2.869 40.824 38.000 -0.075 0.000 1.248 190 I HN 0.520 nan 8.210 nan 0.000 0.453 191 T N 1.838 116.311 114.554 -0.135 0.000 2.883 191 T HA 0.879 5.236 4.350 0.011 0.000 0.301 191 T C -1.282 173.268 174.700 -0.249 0.000 1.158 191 T CA -0.446 61.557 62.100 -0.161 0.000 1.007 191 T CB 2.070 70.841 68.868 -0.161 0.000 1.186 191 T HN 0.772 nan 8.240 nan 0.000 0.499 192 A N 1.416 124.078 122.820 -0.262 0.000 2.536 192 A HA 0.899 5.225 4.320 0.011 0.000 0.293 192 A C -2.295 175.102 177.584 -0.313 0.000 1.119 192 A CA -0.752 51.115 52.037 -0.283 0.000 0.654 192 A CB 1.060 19.900 19.000 -0.267 0.000 1.291 192 A HN 0.686 nan 8.150 nan 0.000 0.439 193 F N -0.453 119.574 119.950 0.128 0.000 2.588 193 F HA 0.593 5.124 4.527 0.007 0.000 0.314 193 F C -0.448 175.418 175.800 0.109 0.000 1.134 193 F CA -0.666 57.452 58.000 0.196 0.000 0.961 193 F CB 2.670 41.748 39.000 0.131 0.000 1.239 193 F HN 0.430 nan 8.300 nan 0.000 0.448 194 V N 1.806 121.951 119.914 0.385 0.000 2.876 194 V HA 0.857 4.983 4.120 0.011 0.000 0.312 194 V C -0.155 175.908 176.094 -0.052 0.000 1.085 194 V CA -0.760 61.563 62.300 0.038 0.000 0.945 194 V CB 2.120 33.886 31.823 -0.094 0.000 1.017 194 V HN 0.877 nan 8.190 nan 0.000 0.428 195 G N 1.607 110.266 108.800 -0.234 0.000 2.453 195 G HA2 0.679 4.646 3.960 0.011 0.000 0.323 195 G HA3 0.679 4.646 3.960 0.011 0.000 0.323 195 G C -2.041 172.610 174.900 -0.415 0.000 1.198 195 G CA -0.536 44.472 45.100 -0.153 0.000 0.959 195 G HN 0.598 nan 8.290 nan 0.000 0.482 196 W N 0.652 122.029 121.300 0.129 0.000 2.619 196 W HA 0.667 5.336 4.660 0.015 0.000 0.327 196 W C 0.361 176.933 176.519 0.088 0.000 1.027 196 W CA -0.895 56.511 57.345 0.103 0.000 1.233 196 W CB 1.839 31.354 29.460 0.092 0.000 1.370 196 W HN 0.375 nan 8.180 nan 0.000 0.453 197 R N 0.000 120.649 120.500 0.248 0.000 2.786 197 R HA 0.000 4.347 4.340 0.011 0.000 0.208 197 R CA 0.000 56.201 56.100 0.169 0.000 0.921 197 R CB 0.000 30.370 30.300 0.117 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535