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 1y1z_1_A DATA FIRST_RESID 5 DATA SEQUENCE RLKIVTIHQE PFVYVKPTMS DGTcKEEFTV NGDPVKKVIc TGPNXXXXXS DATA SEQUENCE PRHTVPQccY GFCIDLLIKL ARTMNFTYEV HLVADGKFGT QERVNNSNKK DATA SEQUENCE EWNGMMGELL SGQADMIVAP LTINNERAQY IEFSKPFKYQ GLTILVKKGT DATA SEQUENCE RITGINDPRL RNPSDKFIYA TVKQSSVDIY FRRQVELSTM YRHMEKHNYE DATA SEQUENCE SAAEAIQAVR DNKLHAFIWD SAVLEFEASQ KcDLVTTGEL FFRSGFGIGM DATA SEQUENCE RKDSPWKQNV SLSILKSHEN GFMEDLDKTW VRYQEcD 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.325 176.300 0.042 0.000 0.893 5 R CA 0.000 56.137 56.100 0.062 0.000 0.921 5 R CB 0.000 30.319 30.300 0.031 0.000 0.687 6 L N 2.415 123.634 121.223 -0.006 0.000 2.416 6 L HA 0.413 4.753 4.340 0.001 0.000 0.272 6 L C 0.733 177.584 176.870 -0.030 0.000 1.161 6 L CA 0.085 54.842 54.840 -0.139 0.000 0.845 6 L CB 1.154 42.884 42.059 -0.548 0.000 1.119 6 L HN 0.656 nan 8.230 nan 0.000 0.464 7 K N 4.366 124.750 120.400 -0.026 0.000 2.267 7 K HA 0.411 4.732 4.320 0.001 0.000 0.282 7 K C -0.828 175.773 176.600 0.002 0.000 1.078 7 K CA -0.440 55.880 56.287 0.056 0.000 0.903 7 K CB 0.775 33.330 32.500 0.091 0.000 1.111 7 K HN 0.336 nan 8.250 nan 0.000 0.475 8 I N 3.639 124.213 120.570 0.006 0.000 2.336 8 I HA 0.220 4.390 4.170 0.001 0.000 0.292 8 I C 0.077 176.066 176.117 -0.215 0.000 0.991 8 I CA -0.738 60.498 61.300 -0.107 0.000 1.227 8 I CB 1.295 39.231 38.000 -0.107 0.000 1.366 8 I HN 0.258 nan 8.210 nan 0.000 0.466 9 V N 6.554 126.288 119.914 -0.300 0.000 2.581 9 V HA 0.712 4.833 4.120 0.001 0.000 0.303 9 V C -0.104 175.800 176.094 -0.318 0.000 1.041 9 V CA 0.153 62.144 62.300 -0.515 0.000 0.907 9 V CB 2.103 33.653 31.823 -0.456 0.000 0.994 9 V HN 1.001 nan 8.190 nan 0.000 0.442 10 T N 5.595 119.963 114.554 -0.310 0.000 2.654 10 T HA 0.671 5.021 4.350 0.001 0.000 0.289 10 T C -1.461 173.108 174.700 -0.219 0.000 1.062 10 T CA -0.361 61.608 62.100 -0.220 0.000 1.041 10 T CB 1.475 70.245 68.868 -0.164 0.000 1.417 10 T HN 0.793 nan 8.240 nan 0.000 0.510 11 I N 0.547 120.999 120.570 -0.197 0.000 2.841 11 I HA 0.381 4.551 4.170 0.001 0.000 0.298 11 I C -0.670 175.403 176.117 -0.074 0.000 1.304 11 I CA -0.923 60.258 61.300 -0.198 0.000 1.019 11 I CB 2.136 39.865 38.000 -0.453 0.000 1.282 11 I HN 0.847 nan 8.210 nan 0.000 0.432 12 H N 5.993 124.989 119.070 -0.123 0.000 2.975 12 H HA 0.179 4.736 4.556 0.001 0.000 0.303 12 H C -1.055 174.255 175.328 -0.031 0.000 1.023 12 H CA 0.270 56.267 56.048 -0.086 0.000 1.473 12 H CB 0.800 30.526 29.762 -0.059 0.000 1.498 12 H HN 0.543 nan 8.280 nan 0.000 0.549 13 Q N 4.622 124.301 119.800 -0.203 0.000 3.429 13 Q HA 0.113 4.453 4.340 0.001 0.000 0.190 13 Q C -1.491 174.410 176.000 -0.166 0.000 0.807 13 Q CA -0.412 55.312 55.803 -0.132 0.000 0.854 13 Q CB 0.700 29.524 28.738 0.143 0.000 1.481 13 Q HN 0.760 nan 8.270 nan 0.000 0.463 14 E N 3.832 123.813 120.200 -0.365 0.000 2.392 14 E HA 0.095 4.445 4.350 0.001 0.000 0.264 14 E C -1.709 174.708 176.600 -0.306 0.000 1.024 14 E CA -1.391 54.667 56.400 -0.569 0.000 0.903 14 E CB 0.802 30.172 29.700 -0.551 0.000 0.963 14 E HN 0.388 nan 8.360 nan 0.000 0.432 15 P HA 0.025 nan 4.420 nan 0.000 0.261 15 P C 0.173 177.030 177.300 -0.739 0.000 1.352 15 P CA 0.365 62.933 63.100 -0.887 0.000 0.891 15 P CB 0.160 31.091 31.700 -1.281 0.000 1.383 16 F N 0.118 119.869 119.950 -0.333 0.000 2.187 16 F HA 0.021 4.549 4.527 0.002 0.000 0.295 16 F C 1.235 176.876 175.800 -0.265 0.000 1.091 16 F CA 0.913 58.770 58.000 -0.237 0.000 1.308 16 F CB -0.021 38.870 39.000 -0.182 0.000 1.030 16 F HN -0.309 nan 8.300 nan 0.000 0.487 17 V N -0.250 119.577 119.914 -0.145 0.000 2.532 17 V HA 0.242 4.363 4.120 0.001 0.000 0.294 17 V C -1.341 174.630 176.094 -0.205 0.000 1.036 17 V CA -1.116 61.092 62.300 -0.154 0.000 0.876 17 V CB 0.957 32.739 31.823 -0.067 0.000 1.012 17 V HN -0.074 nan 8.190 nan 0.000 0.432 18 Y N 3.042 123.123 120.300 -0.366 0.000 2.334 18 Y HA 0.687 5.238 4.550 0.001 0.000 0.328 18 Y C 0.220 175.875 175.900 -0.407 0.000 1.130 18 Y CA -0.653 57.199 58.100 -0.413 0.000 1.163 18 Y CB 1.979 39.810 38.460 -1.049 0.000 1.207 18 Y HN 0.380 nan 8.280 nan 0.000 0.471 19 V N 4.697 124.519 119.914 -0.153 0.000 2.483 19 V HA 0.487 4.607 4.120 0.001 0.000 0.297 19 V C -0.517 175.510 176.094 -0.111 0.000 1.027 19 V CA -1.101 61.092 62.300 -0.179 0.000 0.855 19 V CB 1.418 33.069 31.823 -0.287 0.000 0.995 19 V HN 0.620 nan 8.190 nan 0.000 0.424 20 K N 4.206 124.613 120.400 0.011 0.000 2.443 20 K HA 0.657 4.978 4.320 0.001 0.000 0.251 20 K C -2.982 173.649 176.600 0.051 0.000 0.972 20 K CA -2.211 54.115 56.287 0.064 0.000 0.833 20 K CB 2.602 35.211 32.500 0.181 0.000 1.317 20 K HN 0.250 nan 8.250 nan 0.000 0.441 21 P HA 0.082 nan 4.420 nan 0.000 0.274 21 P C -0.197 177.127 177.300 0.040 0.000 1.231 21 P CA -0.165 62.954 63.100 0.031 0.000 0.790 21 P CB 0.365 32.080 31.700 0.025 0.000 0.951 22 T N -0.530 114.042 114.554 0.030 0.000 2.788 22 T HA 0.417 4.768 4.350 0.001 0.000 0.287 22 T C 0.704 175.415 174.700 0.019 0.000 1.007 22 T CA -0.626 61.490 62.100 0.027 0.000 1.005 22 T CB 0.162 69.042 68.868 0.020 0.000 1.012 22 T HN 0.163 nan 8.240 nan 0.000 0.530 23 M N 1.391 121.000 119.600 0.014 0.000 2.103 23 M HA 0.167 4.647 4.480 0.001 0.000 0.291 23 M C 2.199 178.503 176.300 0.007 0.000 1.216 23 M CA -0.097 55.209 55.300 0.010 0.000 1.132 23 M CB 0.614 33.218 32.600 0.006 0.000 1.396 23 M HN 1.010 nan 8.290 nan 0.000 0.479 24 S N -0.143 115.560 115.700 0.005 0.000 2.419 24 S HA -0.168 4.303 4.470 0.001 0.000 0.233 24 S C 1.008 175.608 174.600 -0.000 0.000 1.016 24 S CA 1.597 59.798 58.200 0.002 0.000 0.974 24 S CB -0.605 62.596 63.200 0.001 0.000 0.786 24 S HN 0.830 nan 8.310 nan 0.000 0.492 25 D N 0.018 120.418 120.400 0.001 0.000 2.340 25 D HA 0.278 4.919 4.640 0.001 0.000 0.220 25 D C 1.441 177.741 176.300 -0.001 0.000 1.039 25 D CA 0.620 54.619 54.000 -0.001 0.000 0.866 25 D CB -0.574 40.225 40.800 -0.001 0.000 0.913 25 D HN 0.624 nan 8.370 nan 0.000 0.523 26 G N -0.122 108.679 108.800 0.001 0.000 2.195 26 G HA2 -0.265 3.695 3.960 0.001 0.000 0.246 26 G HA3 -0.265 3.695 3.960 0.001 0.000 0.246 26 G C 0.546 175.449 174.900 0.005 0.000 0.984 26 G CA 0.517 45.618 45.100 0.003 0.000 0.633 26 G HN 0.800 nan 8.290 nan 0.000 0.525 27 T N -1.930 112.625 114.554 0.002 0.000 2.862 27 T HA 0.604 4.954 4.350 0.001 0.000 0.276 27 T C 0.474 175.176 174.700 0.003 0.000 0.974 27 T CA -0.071 62.029 62.100 0.000 0.000 0.966 27 T CB 1.969 70.833 68.868 -0.006 0.000 1.072 27 T HN 0.650 nan 8.240 nan 0.000 0.538 28 c N 1.722 120.320 118.600 -0.003 0.000 2.341 28 c HA 0.563 5.134 4.570 0.001 0.000 0.338 28 c C 0.666 174.734 174.090 -0.037 0.000 1.257 28 c CA -0.929 55.396 56.329 -0.005 0.000 1.883 28 c CB 0.339 42.851 42.510 0.004 0.000 2.334 28 c HN 1.045 nan 8.230 nan 0.000 0.524 29 K N 2.398 122.775 120.400 -0.037 0.000 2.524 29 K HA -0.018 4.303 4.320 0.001 0.000 0.279 29 K C 0.068 176.593 176.600 -0.125 0.000 0.993 29 K CA 0.661 56.913 56.287 -0.059 0.000 1.030 29 K CB 0.414 32.888 32.500 -0.043 0.000 0.891 29 K HN 0.706 nan 8.250 nan 0.000 0.488 30 E N 3.825 123.950 120.200 -0.124 0.000 2.257 30 E HA 0.041 4.392 4.350 0.001 0.000 0.278 30 E C -0.626 175.781 176.600 -0.322 0.000 1.049 30 E CA 0.194 56.455 56.400 -0.232 0.000 0.876 30 E CB 0.918 30.535 29.700 -0.139 0.000 1.035 30 E HN 0.487 nan 8.360 nan 0.000 0.419 31 E N 1.974 121.840 120.200 -0.558 0.000 2.410 31 E HA 0.518 4.869 4.350 0.001 0.000 0.269 31 E C -1.081 174.975 176.600 -0.906 0.000 0.937 31 E CA -0.831 55.263 56.400 -0.509 0.000 0.793 31 E CB 1.525 31.018 29.700 -0.344 0.000 1.314 31 E HN 0.208 nan 8.360 nan 0.000 0.447 32 F N 0.183 120.047 119.950 -0.144 0.000 2.576 32 F HA 0.289 4.817 4.527 0.002 0.000 0.313 32 F C 0.880 176.558 175.800 -0.204 0.000 1.078 32 F CA -0.845 57.064 58.000 -0.151 0.000 0.921 32 F CB 1.763 40.696 39.000 -0.111 0.000 1.232 32 F HN 0.389 nan 8.300 nan 0.000 0.459 33 T N -1.834 112.659 114.554 -0.101 0.000 2.689 33 T HA 0.113 4.463 4.350 0.001 0.000 0.308 33 T C 1.059 175.642 174.700 -0.196 0.000 1.021 33 T CA -0.257 61.670 62.100 -0.289 0.000 0.973 33 T CB 0.772 69.396 68.868 -0.406 0.000 1.113 33 T HN 0.537 nan 8.240 nan 0.000 0.522 34 V N 1.349 121.087 119.914 -0.292 0.000 3.141 34 V HA 0.051 4.172 4.120 0.001 0.000 0.265 34 V C 2.506 178.537 176.094 -0.104 0.000 1.126 34 V CA 2.231 64.435 62.300 -0.160 0.000 1.141 34 V CB -1.843 29.883 31.823 -0.161 0.000 0.743 34 V HN 0.968 nan 8.190 nan 0.000 0.492 35 N N -0.918 117.705 118.700 -0.129 0.000 2.299 35 N HA 0.330 5.071 4.740 0.001 0.000 0.187 35 N C 1.695 177.172 175.510 -0.055 0.000 1.099 35 N CA 1.029 54.028 53.050 -0.084 0.000 0.867 35 N CB 0.339 38.767 38.487 -0.098 0.000 0.974 35 N HN 1.216 nan 8.380 nan 0.000 0.477 36 G N -0.293 108.485 108.800 -0.036 0.000 2.175 36 G HA2 -0.173 3.788 3.960 0.001 0.000 0.244 36 G HA3 -0.173 3.788 3.960 0.001 0.000 0.244 36 G C -0.509 174.452 174.900 0.101 0.000 0.982 36 G CA 0.198 45.292 45.100 -0.010 0.000 0.641 36 G HN 0.574 nan 8.290 nan 0.000 0.527 37 D N 1.528 121.970 120.400 0.071 0.000 2.313 37 D HA 0.442 5.083 4.640 0.001 0.000 0.247 37 D C -2.312 174.057 176.300 0.116 0.000 1.094 37 D CA -1.067 52.986 54.000 0.088 0.000 0.925 37 D CB 1.048 41.842 40.800 -0.010 0.000 1.188 37 D HN 0.080 nan 8.370 nan 0.000 0.430 38 P HA 0.020 nan 4.420 nan 0.000 0.271 38 P C -0.334 176.839 177.300 -0.210 0.000 1.216 38 P CA -0.269 62.695 63.100 -0.228 0.000 0.776 38 P CB 0.650 32.249 31.700 -0.169 0.000 0.881 39 V N 4.698 124.419 119.914 -0.321 0.000 2.455 39 V HA 0.060 4.181 4.120 0.001 0.000 0.273 39 V C 0.801 176.827 176.094 -0.114 0.000 1.045 39 V CA -0.062 62.126 62.300 -0.188 0.000 0.976 39 V CB -0.017 31.624 31.823 -0.303 0.000 0.993 39 V HN 0.438 nan 8.190 nan 0.000 0.475 40 K N 5.534 125.949 120.400 0.026 0.000 2.349 40 K HA 0.346 4.667 4.320 0.001 0.000 0.288 40 K C -0.350 176.297 176.600 0.079 0.000 1.058 40 K CA -0.116 56.197 56.287 0.042 0.000 0.953 40 K CB 0.642 33.190 32.500 0.081 0.000 0.997 40 K HN 0.559 nan 8.250 nan 0.000 0.477 41 K N 1.954 122.381 120.400 0.044 0.000 2.324 41 K HA 0.391 4.712 4.320 0.001 0.000 0.253 41 K C -0.576 176.080 176.600 0.093 0.000 0.932 41 K CA -0.897 55.447 56.287 0.094 0.000 0.799 41 K CB 2.049 34.575 32.500 0.044 0.000 1.154 41 K HN 0.371 nan 8.250 nan 0.000 0.425 42 V N -0.411 119.576 119.914 0.121 0.000 2.864 42 V HA 0.546 4.667 4.120 0.001 0.000 0.314 42 V C -0.285 175.870 176.094 0.101 0.000 1.073 42 V CA -1.167 61.205 62.300 0.119 0.000 0.956 42 V CB 1.535 33.459 31.823 0.169 0.000 1.023 42 V HN 0.528 nan 8.190 nan 0.000 0.435 43 I N 3.146 123.766 120.570 0.084 0.000 2.441 43 I HA 0.451 4.622 4.170 0.001 0.000 0.287 43 I C 0.292 176.455 176.117 0.076 0.000 1.049 43 I CA 0.093 61.432 61.300 0.066 0.000 1.381 43 I CB 0.776 38.803 38.000 0.044 0.000 1.409 43 I HN 1.095 nan 8.210 nan 0.000 0.523 44 c N 3.187 121.825 118.600 0.064 0.000 2.397 44 c HA 0.700 5.271 4.570 0.001 0.000 0.325 44 c C 0.434 174.560 174.090 0.059 0.000 1.201 44 c CA -0.791 55.576 56.329 0.063 0.000 1.377 44 c CB 0.214 42.746 42.510 0.037 0.000 2.038 44 c HN 0.865 nan 8.230 nan 0.000 0.457 45 T N 1.078 115.680 114.554 0.081 0.000 2.889 45 T HA 0.833 5.183 4.350 0.001 0.000 0.291 45 T C 0.337 175.087 174.700 0.084 0.000 0.995 45 T CA 0.476 62.618 62.100 0.069 0.000 1.092 45 T CB 1.375 70.278 68.868 0.058 0.000 0.954 45 T HN 2.218 nan 8.240 nan 0.000 0.506 46 G N 1.853 110.687 108.800 0.057 0.000 2.322 46 G HA2 0.532 4.493 3.960 0.001 0.000 0.295 46 G HA3 0.532 4.493 3.960 0.001 0.000 0.295 46 G C -3.407 171.517 174.900 0.040 0.000 1.369 46 G CA -1.160 43.974 45.100 0.057 0.000 0.821 46 G HN 0.660 nan 8.290 nan 0.000 0.536 47 P HA 0.306 nan 4.420 nan 0.000 0.268 47 P C 0.471 177.786 177.300 0.026 0.000 1.205 47 P CA 0.465 63.583 63.100 0.031 0.000 0.771 47 P CB 0.367 32.078 31.700 0.018 0.000 0.858 55 P HA 0.550 nan 4.420 nan 0.000 0.265 55 P C -0.029 177.067 177.300 -0.339 0.000 1.193 55 P CA -0.150 62.833 63.100 -0.195 0.000 0.765 55 P CB 0.117 31.718 31.700 -0.165 0.000 0.823 56 R N 2.225 122.506 120.500 -0.364 0.000 2.357 56 R HA 0.404 4.744 4.340 0.001 0.000 0.296 56 R C 0.060 176.068 176.300 -0.487 0.000 1.052 56 R CA -0.374 55.552 56.100 -0.290 0.000 0.988 56 R CB 0.078 30.291 30.300 -0.145 0.000 1.025 56 R HN 0.759 nan 8.270 nan 0.000 0.469 57 H N 0.589 119.659 119.070 -0.000 0.000 2.771 57 H HA 0.418 4.974 4.556 0.001 0.000 0.361 57 H C -0.941 174.387 175.328 0.000 0.000 1.108 57 H CA -0.629 55.418 56.048 -0.001 0.000 1.201 57 H CB 2.534 32.296 29.762 -0.001 0.000 1.681 57 H HN 0.649 nan 8.280 nan 0.000 0.534 58 T N 3.366 117.995 114.554 0.126 0.000 2.749 58 T HA 0.480 4.831 4.350 0.001 0.000 0.287 58 T C 0.294 175.030 174.700 0.059 0.000 0.970 58 T CA -0.625 61.517 62.100 0.069 0.000 0.980 58 T CB 0.490 69.382 68.868 0.040 0.000 0.924 58 T HN 0.460 nan 8.240 nan 0.000 0.456 59 V N 1.855 121.797 119.914 0.046 0.000 3.159 59 V HA 0.784 4.905 4.120 0.001 0.000 0.308 59 V C -3.193 172.917 176.094 0.026 0.000 1.190 59 V CA -3.323 58.994 62.300 0.029 0.000 1.037 59 V CB 1.842 33.677 31.823 0.019 0.000 1.060 59 V HN 0.435 nan 8.190 nan 0.000 0.437 60 P HA 0.456 nan 4.420 nan 0.000 0.276 60 P C -0.927 176.388 177.300 0.024 0.000 1.235 60 P CA 0.173 63.288 63.100 0.025 0.000 0.772 60 P CB 0.488 32.200 31.700 0.019 0.000 0.871 61 Q N 0.999 120.817 119.800 0.029 0.000 2.587 61 Q HA 0.590 4.930 4.340 0.001 0.000 0.293 61 Q C -1.083 174.944 176.000 0.046 0.000 1.083 61 Q CA -0.808 55.013 55.803 0.029 0.000 0.792 61 Q CB 1.808 30.553 28.738 0.011 0.000 1.484 61 Q HN 0.361 nan 8.270 nan 0.000 0.446 62 c N 0.839 119.478 118.600 0.065 0.000 2.303 62 c HA 0.652 5.223 4.570 0.001 0.000 0.326 62 c C -0.229 173.938 174.090 0.130 0.000 1.285 62 c CA -0.580 55.817 56.329 0.113 0.000 1.675 62 c CB -0.157 42.442 42.510 0.148 0.000 2.289 62 c HN 0.670 nan 8.230 nan 0.000 0.512 63 c N 3.331 122.010 118.600 0.132 0.000 2.507 63 c HA 0.937 5.508 4.570 0.001 0.000 0.319 63 c C -0.664 173.526 174.090 0.168 0.000 1.208 63 c CA -0.398 55.964 56.329 0.056 0.000 1.619 63 c CB 0.556 43.072 42.510 0.009 0.000 2.230 63 c HN 0.946 nan 8.230 nan 0.000 0.492 64 Y N 0.165 120.481 120.300 0.027 0.000 2.713 64 Y HA 0.890 5.441 4.550 0.001 0.000 0.335 64 Y C -0.148 175.637 175.900 -0.192 0.000 1.222 64 Y CA -0.177 57.895 58.100 -0.046 0.000 1.061 64 Y CB 0.781 39.254 38.460 0.022 0.000 1.314 64 Y HN 1.324 nan 8.280 nan 0.000 0.453 65 G N 0.043 108.535 108.800 -0.514 0.000 2.334 65 G HA2 -0.039 3.921 3.960 0.001 0.000 0.315 65 G HA3 -0.039 3.921 3.960 0.001 0.000 0.315 65 G C -0.538 173.544 174.900 -1.364 0.000 1.284 65 G CA -0.377 43.910 45.100 -1.355 0.000 0.985 65 G HN 1.226 nan 8.290 nan 0.000 0.504 66 F N 0.174 119.248 119.950 -1.461 0.000 2.091 66 F HA -0.140 4.388 4.527 0.001 0.000 0.299 66 F C 2.850 178.465 175.800 -0.307 0.000 1.103 66 F CA 3.009 60.555 58.000 -0.757 0.000 1.228 66 F CB -0.214 38.526 39.000 -0.433 0.000 0.984 66 F HN 0.464 nan 8.300 nan 0.000 0.477 67 C N 0.280 119.686 119.300 0.176 0.000 2.450 67 C HA -0.101 4.360 4.460 0.001 0.000 0.279 67 C C 2.653 177.581 174.990 -0.105 0.000 1.335 67 C CA 0.204 59.255 59.018 0.057 0.000 1.749 67 C CB -1.136 26.634 27.740 0.050 0.000 1.963 67 C HN 0.488 nan 8.230 nan 0.000 0.501 68 I N 1.189 121.677 120.570 -0.138 0.000 2.353 68 I HA -0.100 4.071 4.170 0.001 0.000 0.248 68 I C 2.082 178.145 176.117 -0.091 0.000 1.119 68 I CA 1.656 62.886 61.300 -0.117 0.000 1.417 68 I CB -1.469 36.487 38.000 -0.073 0.000 1.078 68 I HN 0.285 nan 8.210 nan 0.000 0.421 69 D N 0.707 121.058 120.400 -0.083 0.000 2.144 69 D HA -0.162 4.479 4.640 0.001 0.000 0.199 69 D C 2.159 178.473 176.300 0.023 0.000 0.984 69 D CA 0.846 54.855 54.000 0.016 0.000 0.834 69 D CB -0.203 40.633 40.800 0.061 0.000 0.955 69 D HN 0.155 nan 8.370 nan 0.000 0.465 70 L N 0.466 121.645 121.223 -0.073 0.000 2.046 70 L HA -0.081 4.260 4.340 0.001 0.000 0.208 70 L C 2.049 178.842 176.870 -0.128 0.000 1.077 70 L CA 1.241 56.041 54.840 -0.067 0.000 0.747 70 L CB -0.721 41.211 42.059 -0.211 0.000 0.896 70 L HN 0.035 nan 8.230 nan 0.000 0.432 71 L N -0.383 120.733 121.223 -0.178 0.000 2.012 71 L HA -0.200 4.141 4.340 0.001 0.000 0.210 71 L C 2.351 179.045 176.870 -0.294 0.000 1.073 71 L CA 1.939 56.627 54.840 -0.254 0.000 0.748 71 L CB -0.625 41.230 42.059 -0.341 0.000 0.891 71 L HN 0.312 nan 8.230 nan 0.000 0.431 72 I N -0.499 119.951 120.570 -0.200 0.000 2.286 72 I HA -0.289 3.882 4.170 0.001 0.000 0.248 72 I C 2.483 178.506 176.117 -0.157 0.000 1.115 72 I CA 1.423 62.646 61.300 -0.130 0.000 1.392 72 I CB -0.381 37.610 38.000 -0.016 0.000 1.065 72 I HN 0.282 nan 8.210 nan 0.000 0.418 73 K N 1.591 121.902 120.400 -0.150 0.000 2.025 73 K HA -0.114 4.207 4.320 0.001 0.000 0.207 73 K C 1.943 178.379 176.600 -0.274 0.000 1.049 73 K CA 1.614 57.748 56.287 -0.255 0.000 0.933 73 K CB -0.508 31.733 32.500 -0.431 0.000 0.714 73 K HN 0.210 nan 8.250 nan 0.000 0.438 74 L N 0.089 121.169 121.223 -0.239 0.000 2.012 74 L HA -0.171 4.170 4.340 0.001 0.000 0.210 74 L C 2.491 179.099 176.870 -0.437 0.000 1.073 74 L CA 1.467 56.187 54.840 -0.200 0.000 0.748 74 L CB -0.747 41.279 42.059 -0.054 0.000 0.891 74 L HN 0.288 nan 8.230 nan 0.000 0.431 75 A N 0.337 122.710 122.820 -0.745 0.000 1.940 75 A HA -0.254 4.067 4.320 0.001 0.000 0.219 75 A C 2.675 179.863 177.584 -0.659 0.000 1.176 75 A CA 2.389 53.626 52.037 -1.333 0.000 0.631 75 A CB -0.795 17.755 19.000 -0.750 0.000 0.814 75 A HN 0.417 nan 8.150 nan 0.000 0.446 76 R N -1.116 119.168 120.500 -0.361 0.000 2.062 76 R HA -0.049 4.292 4.340 0.001 0.000 0.229 76 R C 2.298 178.489 176.300 -0.182 0.000 1.128 76 R CA 2.201 58.170 56.100 -0.218 0.000 0.960 76 R CB -2.086 28.118 30.300 -0.160 0.000 0.855 76 R HN 0.534 nan 8.270 nan 0.000 0.432 77 T N 0.869 115.309 114.554 -0.189 0.000 2.788 77 T HA -0.042 4.308 4.350 0.001 0.000 0.268 77 T C 1.824 176.488 174.700 -0.060 0.000 1.044 77 T CA 1.731 63.759 62.100 -0.120 0.000 1.139 77 T CB -0.165 68.629 68.868 -0.124 0.000 0.867 77 T HN 0.429 nan 8.240 nan 0.000 0.454 78 M N 0.580 120.141 119.600 -0.064 0.000 2.371 78 M HA 0.251 4.732 4.480 0.001 0.000 0.246 78 M C 0.469 176.829 176.300 0.101 0.000 1.103 78 M CA -0.057 55.294 55.300 0.085 0.000 1.010 78 M CB -0.102 32.664 32.600 0.278 0.000 1.457 78 M HN 0.245 nan 8.290 nan 0.000 0.486 79 N N 1.786 120.462 118.700 -0.039 0.000 2.714 79 N HA -0.194 4.547 4.740 0.001 0.000 0.253 79 N C -1.263 174.307 175.510 0.100 0.000 1.024 79 N CA -0.036 53.011 53.050 -0.004 0.000 0.726 79 N CB -0.551 37.962 38.487 0.043 0.000 0.908 79 N HN 0.409 nan 8.380 nan 0.000 0.542 80 F N -0.778 119.195 119.950 0.040 0.000 2.593 80 F HA 0.756 5.284 4.527 0.002 0.000 0.320 80 F C 0.230 176.068 175.800 0.063 0.000 1.060 80 F CA -0.557 57.469 58.000 0.044 0.000 0.940 80 F CB 0.837 39.840 39.000 0.005 0.000 1.268 80 F HN -0.029 nan 8.300 nan 0.000 0.475 81 T N -0.104 114.666 114.554 0.360 0.000 2.944 81 T HA 0.786 5.137 4.350 0.001 0.000 0.284 81 T C -1.159 173.720 174.700 0.299 0.000 1.010 81 T CA -0.469 61.722 62.100 0.153 0.000 1.025 81 T CB 1.754 70.624 68.868 0.005 0.000 1.079 81 T HN 1.059 nan 8.240 nan 0.000 0.516 82 Y N -3.412 116.970 120.300 0.137 0.000 2.670 82 Y HA 0.832 5.382 4.550 0.001 0.000 0.334 82 Y C -0.813 175.117 175.900 0.050 0.000 1.185 82 Y CA -1.167 56.992 58.100 0.098 0.000 1.053 82 Y CB 0.476 39.033 38.460 0.161 0.000 1.298 82 Y HN 0.936 nan 8.280 nan 0.000 0.459 83 E N 0.399 120.738 120.200 0.232 0.000 2.263 83 E HA 0.698 5.049 4.350 0.001 0.000 0.268 83 E C -2.119 174.621 176.600 0.233 0.000 0.884 83 E CA -0.889 55.610 56.400 0.164 0.000 0.766 83 E CB 1.802 31.552 29.700 0.085 0.000 1.196 83 E HN 0.798 nan 8.360 nan 0.000 0.416 84 V N 4.327 124.373 119.914 0.221 0.000 2.472 84 V HA 0.694 4.814 4.120 0.001 0.000 0.290 84 V C 0.024 176.202 176.094 0.141 0.000 1.037 84 V CA -0.661 61.721 62.300 0.136 0.000 0.908 84 V CB 1.164 33.048 31.823 0.101 0.000 0.985 84 V HN 0.976 nan 8.190 nan 0.000 0.454 85 H N 3.621 122.697 119.070 0.010 0.000 2.961 85 H HA 0.619 5.176 4.556 0.001 0.000 0.371 85 H C -1.704 173.611 175.328 -0.021 0.000 1.190 85 H CA -1.184 54.862 56.048 -0.002 0.000 1.138 85 H CB 1.691 31.451 29.762 -0.002 0.000 1.816 85 H HN 0.457 nan 8.280 nan 0.000 0.551 86 L N 2.293 123.531 121.223 0.025 0.000 2.326 86 L HA 0.174 4.515 4.340 0.001 0.000 0.278 86 L C 0.950 177.831 176.870 0.017 0.000 1.092 86 L CA -1.119 53.693 54.840 -0.046 0.000 0.810 86 L CB 1.606 43.660 42.059 -0.009 0.000 1.153 86 L HN 0.410 nan 8.230 nan 0.000 0.439 87 V N 4.217 124.085 119.914 -0.076 0.000 2.584 87 V HA -0.102 4.018 4.120 0.001 0.000 0.303 87 V C 1.429 177.543 176.094 0.033 0.000 1.035 87 V CA 0.822 63.111 62.300 -0.018 0.000 1.172 87 V CB 0.969 32.735 31.823 -0.094 0.000 0.896 87 V HN 1.028 nan 8.190 nan 0.000 0.486 88 A N 4.982 127.846 122.820 0.073 0.000 1.908 88 A HA -0.155 4.165 4.320 0.001 0.000 0.218 88 A C 1.634 179.232 177.584 0.023 0.000 1.181 88 A CA 1.810 53.874 52.037 0.046 0.000 0.627 88 A CB -0.474 18.550 19.000 0.039 0.000 0.818 88 A HN 1.129 nan 8.150 nan 0.000 0.445 89 D N -2.207 118.205 120.400 0.020 0.000 2.339 89 D HA 0.270 4.911 4.640 0.001 0.000 0.217 89 D C 1.148 177.456 176.300 0.015 0.000 1.050 89 D CA 0.802 54.812 54.000 0.017 0.000 0.856 89 D CB -0.751 40.063 40.800 0.024 0.000 0.922 89 D HN 0.778 nan 8.370 nan 0.000 0.518 90 G N 0.220 109.018 108.800 -0.002 0.000 2.166 90 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 90 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 90 G C 0.140 175.027 174.900 -0.022 0.000 0.986 90 G CA 0.490 45.581 45.100 -0.016 0.000 0.683 90 G HN 0.395 nan 8.290 nan 0.000 0.527 91 K N -1.226 119.166 120.400 -0.013 0.000 2.238 91 K HA 0.694 5.014 4.320 0.001 0.000 0.239 91 K C 0.753 177.339 176.600 -0.025 0.000 0.987 91 K CA -1.146 55.175 56.287 0.056 0.000 0.857 91 K CB 0.853 33.426 32.500 0.122 0.000 1.154 91 K HN -0.045 nan 8.250 nan 0.000 0.439 92 F N 0.513 120.526 119.950 0.104 0.000 2.118 92 F HA 0.119 4.646 4.527 0.000 0.000 0.293 92 F C 1.178 177.027 175.800 0.082 0.000 1.102 92 F CA 1.346 59.386 58.000 0.065 0.000 1.247 92 F CB 0.273 39.300 39.000 0.046 0.000 1.017 92 F HN 0.763 nan 8.300 nan 0.000 0.475 93 G N 0.055 109.048 108.800 0.322 0.000 2.621 93 G HA2 0.359 4.319 3.960 0.001 0.000 0.355 93 G HA3 0.359 4.319 3.960 0.001 0.000 0.355 93 G C -0.935 174.208 174.900 0.404 0.000 1.509 93 G CA -0.592 44.704 45.100 0.326 0.000 1.000 93 G HN 0.315 nan 8.290 nan 0.000 0.646 94 T N -1.087 113.619 114.554 0.254 0.000 2.883 94 T HA 0.769 5.120 4.350 0.001 0.000 0.296 94 T C -0.463 173.915 174.700 -0.536 0.000 1.117 94 T CA -0.756 61.307 62.100 -0.061 0.000 1.006 94 T CB 2.422 71.241 68.868 -0.082 0.000 1.191 94 T HN 0.820 nan 8.240 nan 0.000 0.508 95 Q N 0.459 119.576 119.800 -1.139 0.000 2.314 95 Q HA 0.482 4.823 4.340 0.001 0.000 0.259 95 Q C -0.966 174.681 176.000 -0.588 0.000 0.951 95 Q CA -0.379 54.663 55.803 -1.269 0.000 0.909 95 Q CB 0.838 28.484 28.738 -1.820 0.000 1.236 95 Q HN 0.734 nan 8.270 nan 0.000 0.444 96 E N 2.759 122.721 120.200 -0.396 0.000 2.416 96 E HA 0.423 4.773 4.350 0.001 0.000 0.273 96 E C -1.126 175.375 176.600 -0.165 0.000 0.935 96 E CA -1.069 55.198 56.400 -0.222 0.000 0.784 96 E CB 1.896 31.512 29.700 -0.141 0.000 1.301 96 E HN 0.491 nan 8.360 nan 0.000 0.454 97 R N 0.761 121.195 120.500 -0.109 0.000 2.543 97 R HA 0.269 4.610 4.340 0.001 0.000 0.277 97 R C 0.010 176.274 176.300 -0.059 0.000 1.074 97 R CA -0.228 55.828 56.100 -0.075 0.000 1.076 97 R CB 0.592 30.861 30.300 -0.051 0.000 0.993 97 R HN 0.325 nan 8.270 nan 0.000 0.459 98 V N -0.357 119.530 119.914 -0.045 0.000 3.046 98 V HA 0.380 4.501 4.120 0.001 0.000 0.316 98 V C 0.341 176.422 176.094 -0.021 0.000 1.104 98 V CA -1.064 61.217 62.300 -0.032 0.000 1.006 98 V CB 1.817 33.624 31.823 -0.028 0.000 1.058 98 V HN 0.917 nan 8.190 nan 0.000 0.440 99 N N 1.501 120.191 118.700 -0.017 0.000 2.710 99 N HA -0.279 4.461 4.740 0.001 0.000 0.249 99 N C 0.345 175.848 175.510 -0.012 0.000 1.059 99 N CA 1.373 54.415 53.050 -0.012 0.000 0.720 99 N CB -1.940 36.542 38.487 -0.009 0.000 0.983 99 N HN 1.159 nan 8.380 nan 0.000 0.544 100 N N -2.254 116.437 118.700 -0.015 0.000 2.708 100 N HA -0.257 4.483 4.740 0.001 0.000 0.249 100 N C -0.505 174.997 175.510 -0.012 0.000 1.097 100 N CA 1.065 54.106 53.050 -0.014 0.000 0.710 100 N CB -0.963 37.517 38.487 -0.012 0.000 1.032 100 N HN 0.770 nan 8.380 nan 0.000 0.551 101 S N -1.769 113.923 115.700 -0.014 0.000 2.837 101 S HA 0.488 4.959 4.470 0.001 0.000 0.314 101 S C 0.548 175.140 174.600 -0.014 0.000 1.098 101 S CA -0.877 57.316 58.200 -0.011 0.000 0.903 101 S CB 1.351 64.547 63.200 -0.008 0.000 1.310 101 S HN 0.089 nan 8.310 nan 0.000 0.581 102 N N 0.674 119.368 118.700 -0.010 0.000 2.230 102 N HA 0.183 4.924 4.740 0.001 0.000 0.202 102 N C -0.022 175.482 175.510 -0.011 0.000 1.119 102 N CA 0.223 53.267 53.050 -0.011 0.000 0.851 102 N CB 0.228 38.713 38.487 -0.005 0.000 0.990 102 N HN 0.805 nan 8.380 nan 0.000 0.497 103 K N 1.380 121.774 120.400 -0.011 0.000 2.322 103 K HA 0.235 4.556 4.320 0.001 0.000 0.283 103 K C 0.231 176.815 176.600 -0.028 0.000 1.042 103 K CA -0.114 56.168 56.287 -0.008 0.000 0.958 103 K CB 0.369 32.869 32.500 -0.001 0.000 0.984 103 K HN 0.099 nan 8.250 nan 0.000 0.473 104 K N 1.793 122.172 120.400 -0.035 0.000 2.164 104 K HA 0.458 4.779 4.320 0.001 0.000 0.258 104 K C -0.708 175.836 176.600 -0.094 0.000 0.951 104 K CA -0.544 55.688 56.287 -0.093 0.000 0.844 104 K CB 1.544 33.968 32.500 -0.128 0.000 1.099 104 K HN 0.799 nan 8.250 nan 0.000 0.435 105 E N 1.014 121.127 120.200 -0.145 0.000 2.383 105 E HA 0.262 4.613 4.350 0.001 0.000 0.275 105 E C -1.345 175.151 176.600 -0.173 0.000 0.918 105 E CA -0.841 55.510 56.400 -0.081 0.000 0.764 105 E CB 1.539 31.233 29.700 -0.010 0.000 1.252 105 E HN 0.326 nan 8.360 nan 0.000 0.449 106 W N 2.578 123.801 121.300 -0.128 0.000 2.381 106 W HA 0.251 4.911 4.660 0.001 0.000 0.329 106 W C 0.815 177.297 176.519 -0.062 0.000 1.157 106 W CA -0.248 57.025 57.345 -0.120 0.000 1.240 106 W CB 0.573 29.943 29.460 -0.150 0.000 1.199 106 W HN 0.458 nan 8.180 nan 0.000 0.579 107 N N 1.292 120.094 118.700 0.171 0.000 2.643 107 N HA 0.729 5.470 4.740 0.001 0.000 0.305 107 N C 0.625 176.224 175.510 0.147 0.000 1.283 107 N CA -0.201 52.918 53.050 0.115 0.000 0.946 107 N CB 0.482 39.007 38.487 0.062 0.000 1.149 107 N HN 0.591 nan 8.380 nan 0.000 0.600 108 G N 0.215 109.072 108.800 0.095 0.000 2.578 108 G HA2 -0.340 3.620 3.960 0.001 0.000 0.275 108 G HA3 -0.340 3.620 3.960 0.001 0.000 0.275 108 G C 0.676 175.599 174.900 0.039 0.000 1.271 108 G CA 0.648 45.789 45.100 0.068 0.000 0.941 108 G HN 0.638 nan 8.290 nan 0.000 0.564 109 M N -0.298 119.298 119.600 -0.008 0.000 2.229 109 M HA -0.029 4.451 4.480 0.001 0.000 0.264 109 M C 2.917 179.195 176.300 -0.036 0.000 1.063 109 M CA 1.724 56.995 55.300 -0.047 0.000 1.114 109 M CB -0.357 32.180 32.600 -0.105 0.000 1.387 109 M HN 0.519 nan 8.290 nan 0.000 0.420 110 M N 0.076 119.670 119.600 -0.009 0.000 2.080 110 M HA -0.106 4.375 4.480 0.001 0.000 0.260 110 M C 2.403 178.675 176.300 -0.046 0.000 1.068 110 M CA 1.926 57.162 55.300 -0.106 0.000 1.109 110 M CB -1.772 30.756 32.600 -0.119 0.000 1.342 110 M HN 0.403 nan 8.290 nan 0.000 0.405 111 G N -0.268 108.588 108.800 0.093 0.000 2.422 111 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 111 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 111 G C 1.496 176.426 174.900 0.050 0.000 1.146 111 G CA 0.605 45.770 45.100 0.109 0.000 0.769 111 G HN 0.530 nan 8.290 nan 0.000 0.547 112 E N -0.418 119.804 120.200 0.037 0.000 2.150 112 E HA -0.064 4.287 4.350 0.001 0.000 0.193 112 E C 2.381 178.994 176.600 0.022 0.000 0.985 112 E CA 0.550 56.976 56.400 0.044 0.000 0.814 112 E CB -0.095 29.650 29.700 0.075 0.000 0.752 112 E HN 0.374 nan 8.360 nan 0.000 0.466 113 L N 0.820 122.031 121.223 -0.020 0.000 2.072 113 L HA -0.114 4.227 4.340 0.001 0.000 0.205 113 L C 2.033 178.884 176.870 -0.031 0.000 1.079 113 L CA 1.439 56.255 54.840 -0.040 0.000 0.752 113 L CB -0.230 41.769 42.059 -0.101 0.000 0.906 113 L HN 0.070 nan 8.230 nan 0.000 0.436 114 L N -0.606 120.591 121.223 -0.043 0.000 2.201 114 L HA -0.126 4.215 4.340 0.001 0.000 0.212 114 L C 2.517 179.397 176.870 0.017 0.000 1.105 114 L CA 1.243 56.073 54.840 -0.018 0.000 0.775 114 L CB -0.607 41.443 42.059 -0.016 0.000 0.913 114 L HN 0.521 nan 8.230 nan 0.000 0.440 115 S N -1.117 114.597 115.700 0.024 0.000 2.496 115 S HA 0.108 4.578 4.470 0.001 0.000 0.224 115 S C 1.587 176.202 174.600 0.025 0.000 0.996 115 S CA 0.542 58.760 58.200 0.029 0.000 0.927 115 S CB 0.515 63.734 63.200 0.032 0.000 0.774 115 S HN 0.512 nan 8.310 nan 0.000 0.524 116 G N 0.815 109.630 108.800 0.026 0.000 2.179 116 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 116 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 116 G C 0.693 175.614 174.900 0.035 0.000 0.990 116 G CA 0.290 45.408 45.100 0.030 0.000 0.646 116 G HN 0.521 nan 8.290 nan 0.000 0.517 117 Q N -0.094 119.728 119.800 0.037 0.000 2.291 117 Q HA 0.412 4.752 4.340 0.001 0.000 0.205 117 Q C 1.277 177.342 176.000 0.109 0.000 0.970 117 Q CA 1.232 57.058 55.803 0.039 0.000 0.876 117 Q CB 0.126 28.888 28.738 0.041 0.000 0.935 117 Q HN 1.031 nan 8.270 nan 0.000 0.455 118 A N -0.267 122.613 122.820 0.100 0.000 2.498 118 A HA 0.357 4.677 4.320 0.001 0.000 0.298 118 A C -0.797 176.808 177.584 0.035 0.000 1.075 118 A CA -0.771 51.322 52.037 0.095 0.000 0.714 118 A CB 1.389 20.418 19.000 0.047 0.000 1.299 118 A HN -0.039 nan 8.150 nan 0.000 0.407 119 D N 0.161 120.558 120.400 -0.004 0.000 2.423 119 D HA 0.189 4.830 4.640 0.001 0.000 0.212 119 D C -0.004 176.253 176.300 -0.071 0.000 1.060 119 D CA 0.945 54.953 54.000 0.013 0.000 0.872 119 D CB 0.642 41.428 40.800 -0.024 0.000 1.012 119 D HN 0.543 nan 8.370 nan 0.000 0.503 120 M N 0.800 120.305 119.600 -0.159 0.000 2.413 120 M HA 0.339 4.820 4.480 0.001 0.000 0.287 120 M C -2.038 174.168 176.300 -0.157 0.000 1.186 120 M CA -0.475 54.714 55.300 -0.186 0.000 0.927 120 M CB 2.770 35.161 32.600 -0.349 0.000 1.715 120 M HN -0.313 nan 8.290 nan 0.000 0.478 121 I N 4.475 124.969 120.570 -0.127 0.000 2.312 121 I HA 0.408 4.578 4.170 0.001 0.000 0.290 121 I C -0.921 175.146 176.117 -0.082 0.000 1.008 121 I CA -0.807 60.424 61.300 -0.115 0.000 1.226 121 I CB 1.579 39.522 38.000 -0.095 0.000 1.371 121 I HN 0.343 nan 8.210 nan 0.000 0.468 122 V N 6.529 126.377 119.914 -0.110 0.000 2.305 122 V HA 0.835 4.955 4.120 0.001 0.000 0.275 122 V C 0.092 176.132 176.094 -0.091 0.000 1.020 122 V CA -0.174 62.067 62.300 -0.098 0.000 0.811 122 V CB 0.766 32.497 31.823 -0.153 0.000 1.031 122 V HN 0.910 nan 8.190 nan 0.000 0.439 123 A N 6.352 129.155 122.820 -0.028 0.000 2.483 123 A HA 0.834 5.154 4.320 0.001 0.000 0.294 123 A C -3.085 174.448 177.584 -0.085 0.000 1.077 123 A CA -0.904 51.098 52.037 -0.059 0.000 0.633 123 A CB 1.437 20.372 19.000 -0.109 0.000 1.318 123 A HN 0.384 nan 8.150 nan 0.000 0.455 124 P HA 0.324 nan 4.420 nan 0.000 0.237 124 P C -0.889 175.767 177.300 -1.073 0.000 1.788 124 P CA 0.170 62.464 63.100 -1.344 0.000 1.061 124 P CB -0.278 30.365 31.700 -1.762 0.000 1.967 125 L N 2.672 123.622 121.223 -0.456 0.000 2.260 125 L HA 0.319 4.660 4.340 0.001 0.000 0.289 125 L C 0.163 177.019 176.870 -0.023 0.000 1.057 125 L CA 0.132 54.921 54.840 -0.085 0.000 0.811 125 L CB 0.796 42.935 42.059 0.135 0.000 1.184 125 L HN 0.010 nan 8.230 nan 0.000 0.429 126 T N 6.521 121.044 114.554 -0.052 0.000 2.888 126 T HA 0.307 4.657 4.350 0.001 0.000 0.301 126 T C 0.427 174.979 174.700 -0.246 0.000 1.001 126 T CA 0.181 62.244 62.100 -0.061 0.000 1.147 126 T CB -0.083 68.691 68.868 -0.156 0.000 0.931 126 T HN 0.395 nan 8.240 nan 0.000 0.541 127 I N 5.186 125.472 120.570 -0.473 0.000 2.396 127 I HA 0.262 4.433 4.170 0.001 0.000 0.289 127 I C 0.320 176.136 176.117 -0.501 0.000 1.056 127 I CA -0.397 60.292 61.300 -1.017 0.000 1.365 127 I CB 0.277 37.773 38.000 -0.841 0.000 1.407 127 I HN 0.732 nan 8.210 nan 0.000 0.509 128 N N 3.175 121.641 118.700 -0.389 0.000 2.610 128 N HA 0.183 4.923 4.740 0.001 0.000 0.264 128 N C -0.055 175.460 175.510 0.009 0.000 1.348 128 N CA -1.001 51.980 53.050 -0.116 0.000 0.819 128 N CB 0.501 38.910 38.487 -0.130 0.000 1.521 128 N HN 0.350 nan 8.380 nan 0.000 0.497 129 N N -0.054 118.680 118.700 0.057 0.000 2.104 129 N HA -0.190 4.550 4.740 0.001 0.000 0.190 129 N C 0.726 176.330 175.510 0.156 0.000 1.024 129 N CA 1.783 54.892 53.050 0.098 0.000 0.853 129 N CB 0.059 38.599 38.487 0.088 0.000 1.008 129 N HN 0.646 nan 8.380 nan 0.000 0.424 130 E N 0.056 120.362 120.200 0.176 0.000 2.058 130 E HA -0.139 4.212 4.350 0.001 0.000 0.194 130 E C 2.133 178.995 176.600 0.437 0.000 0.997 130 E CA 1.303 57.882 56.400 0.298 0.000 0.801 130 E CB -0.087 29.771 29.700 0.262 0.000 0.746 130 E HN 0.366 nan 8.360 nan 0.000 0.450 131 R N -0.058 120.630 120.500 0.313 0.000 2.090 131 R HA 0.085 4.426 4.340 0.001 0.000 0.228 131 R C 2.207 178.616 176.300 0.183 0.000 1.110 131 R CA 0.972 57.145 56.100 0.122 0.000 0.973 131 R CB -0.239 30.169 30.300 0.180 0.000 0.869 131 R HN 0.143 nan 8.270 nan 0.000 0.440 132 A N 0.980 123.996 122.820 0.327 0.000 2.178 132 A HA -0.171 4.150 4.320 0.001 0.000 0.218 132 A C 1.772 179.414 177.584 0.097 0.000 1.157 132 A CA 1.029 53.222 52.037 0.261 0.000 0.689 132 A CB -0.230 18.927 19.000 0.260 0.000 0.787 132 A HN 0.343 nan 8.150 nan 0.000 0.465 133 Q N -2.234 117.623 119.800 0.095 0.000 2.378 133 Q HA -0.080 4.260 4.340 0.001 0.000 0.205 133 Q C 0.867 176.662 176.000 -0.342 0.000 0.954 133 Q CA 1.187 56.929 55.803 -0.101 0.000 0.901 133 Q CB -0.040 28.637 28.738 -0.101 0.000 0.981 133 Q HN 0.910 nan 8.270 nan 0.000 0.483 134 Y N -0.834 119.438 120.300 -0.048 0.000 2.535 134 Y HA 0.239 4.789 4.550 0.001 0.000 0.264 134 Y C 1.003 176.779 175.900 -0.207 0.000 1.087 134 Y CA -0.456 57.569 58.100 -0.124 0.000 1.285 134 Y CB 0.798 39.124 38.460 -0.224 0.000 1.200 134 Y HN 0.004 nan 8.280 nan 0.000 0.514 135 I N -3.375 117.109 120.570 -0.143 0.000 3.322 135 I HA 0.956 5.126 4.170 0.001 0.000 0.313 135 I C -0.427 175.543 176.117 -0.245 0.000 1.129 135 I CA -1.354 59.796 61.300 -0.250 0.000 0.963 135 I CB 1.427 39.162 38.000 -0.442 0.000 1.273 135 I HN -0.166 nan 8.210 nan 0.000 0.473 136 E N 1.509 121.552 120.200 -0.261 0.000 2.195 136 E HA 0.695 5.046 4.350 0.001 0.000 0.271 136 E C -2.011 174.452 176.600 -0.228 0.000 0.923 136 E CA -0.589 55.727 56.400 -0.139 0.000 0.790 136 E CB 1.687 31.360 29.700 -0.045 0.000 1.155 136 E HN 0.463 nan 8.360 nan 0.000 0.402 137 F N 0.930 120.891 119.950 0.018 0.000 2.522 137 F HA 0.527 5.054 4.527 0.001 0.000 0.324 137 F C 1.292 177.128 175.800 0.059 0.000 1.077 137 F CA -0.497 57.523 58.000 0.034 0.000 0.944 137 F CB 2.624 41.638 39.000 0.023 0.000 1.175 137 F HN 0.577 nan 8.300 nan 0.000 0.468 138 S N 1.590 117.471 115.700 0.302 0.000 2.634 138 S HA 0.390 4.860 4.470 0.001 0.000 0.261 138 S C -0.105 174.623 174.600 0.214 0.000 1.271 138 S CA -1.047 57.288 58.200 0.226 0.000 0.985 138 S CB 0.653 63.990 63.200 0.229 0.000 0.968 138 S HN 0.375 nan 8.310 nan 0.000 0.568 139 K N 1.231 121.740 120.400 0.181 0.000 2.276 139 K HA 0.301 4.621 4.320 0.001 0.000 0.259 139 K C -2.563 174.129 176.600 0.154 0.000 1.001 139 K CA -1.814 54.565 56.287 0.154 0.000 0.927 139 K CB -0.589 32.010 32.500 0.165 0.000 0.969 139 K HN 0.450 nan 8.250 nan 0.000 0.490 140 P HA -0.034 nan 4.420 nan 0.000 0.264 140 P C 0.165 177.484 177.300 0.032 0.000 1.193 140 P CA 0.197 63.240 63.100 -0.095 0.000 0.763 140 P CB 0.058 31.602 31.700 -0.261 0.000 0.810 141 F N 1.929 121.900 119.950 0.034 0.000 2.749 141 F HA 0.437 4.964 4.527 0.000 0.000 0.300 141 F C 0.473 176.295 175.800 0.037 0.000 1.103 141 F CA -0.171 57.875 58.000 0.075 0.000 1.342 141 F CB 0.102 39.176 39.000 0.124 0.000 1.098 141 F HN 0.082 nan 8.300 nan 0.000 0.586 142 K N 0.132 120.280 120.400 -0.421 0.000 2.543 142 K HA 0.377 4.697 4.320 0.001 0.000 0.255 142 K C -2.130 174.042 176.600 -0.713 0.000 0.934 142 K CA -0.613 55.427 56.287 -0.412 0.000 0.810 142 K CB 1.431 33.770 32.500 -0.268 0.000 1.315 142 K HN 0.055 nan 8.250 nan 0.000 0.433 143 Y N 2.895 123.086 120.300 -0.181 0.000 2.331 143 Y HA 0.308 4.858 4.550 -0.000 0.000 0.338 143 Y C 0.441 176.161 175.900 -0.299 0.000 0.992 143 Y CA -0.214 57.742 58.100 -0.241 0.000 1.121 143 Y CB 1.880 40.260 38.460 -0.135 0.000 1.184 143 Y HN 0.716 nan 8.280 nan 0.000 0.469 144 Q N 1.821 121.459 119.800 -0.270 0.000 2.728 144 Q HA 0.918 5.259 4.340 0.001 0.000 0.378 144 Q C -0.831 175.006 176.000 -0.271 0.000 0.670 144 Q CA -0.854 54.770 55.803 -0.300 0.000 0.915 144 Q CB 1.498 29.933 28.738 -0.504 0.000 1.128 144 Q HN 0.704 nan 8.270 nan 0.000 0.483 145 G N -0.640 107.990 108.800 -0.283 0.000 2.494 145 G HA2 0.510 4.471 3.960 0.001 0.000 0.308 145 G HA3 0.510 4.471 3.960 0.001 0.000 0.308 145 G C -1.825 172.889 174.900 -0.310 0.000 1.263 145 G CA -1.006 43.937 45.100 -0.262 0.000 0.840 145 G HN 0.444 nan 8.290 nan 0.000 0.479 146 L N 0.253 121.209 121.223 -0.445 0.000 2.331 146 L HA 0.787 5.128 4.340 0.001 0.000 0.275 146 L C 0.495 176.998 176.870 -0.611 0.000 1.022 146 L CA -0.564 53.920 54.840 -0.594 0.000 0.812 146 L CB 2.047 43.566 42.059 -0.900 0.000 1.257 146 L HN 0.728 nan 8.230 nan 0.000 0.435 147 T N 2.015 116.404 114.554 -0.275 0.000 2.647 147 T HA 0.672 5.023 4.350 0.001 0.000 0.295 147 T C -1.435 173.345 174.700 0.133 0.000 1.126 147 T CA -0.414 61.690 62.100 0.007 0.000 1.040 147 T CB 1.401 70.281 68.868 0.021 0.000 1.472 147 T HN 0.355 nan 8.240 nan 0.000 0.500 148 I N 2.124 122.800 120.570 0.177 0.000 2.498 148 I HA 0.532 4.703 4.170 0.001 0.000 0.290 148 I C -1.193 175.010 176.117 0.142 0.000 1.032 148 I CA -0.961 60.445 61.300 0.176 0.000 1.073 148 I CB 2.028 40.160 38.000 0.219 0.000 1.251 148 I HN 0.388 nan 8.210 nan 0.000 0.426 149 L N 8.406 129.718 121.223 0.148 0.000 2.295 149 L HA 0.765 5.106 4.340 0.001 0.000 0.285 149 L C -0.421 176.550 176.870 0.168 0.000 1.035 149 L CA -0.236 54.700 54.840 0.159 0.000 0.806 149 L CB 1.482 43.665 42.059 0.206 0.000 1.214 149 L HN 0.496 nan 8.230 nan 0.000 0.426 150 V N 1.355 121.347 119.914 0.131 0.000 3.160 150 V HA 0.676 4.796 4.120 0.001 0.000 0.310 150 V C -0.647 175.491 176.094 0.074 0.000 1.181 150 V CA -1.256 61.116 62.300 0.120 0.000 1.047 150 V CB 1.664 33.589 31.823 0.170 0.000 1.068 150 V HN 0.707 nan 8.190 nan 0.000 0.441 151 K N 1.673 122.104 120.400 0.052 0.000 2.270 151 K HA 0.298 4.619 4.320 0.001 0.000 0.276 151 K C 0.118 176.744 176.600 0.044 0.000 1.023 151 K CA -0.087 56.215 56.287 0.026 0.000 0.955 151 K CB 0.777 33.275 32.500 -0.002 0.000 0.975 151 K HN 0.892 nan 8.250 nan 0.000 0.471 152 K N 2.280 122.698 120.400 0.029 0.000 2.511 152 K HA 0.018 4.339 4.320 0.001 0.000 0.280 152 K C 0.506 177.128 176.600 0.037 0.000 1.008 152 K CA 1.364 57.669 56.287 0.030 0.000 1.050 152 K CB -0.178 32.332 32.500 0.017 0.000 0.889 152 K HN 0.813 nan 8.250 nan 0.000 0.484 153 G N 2.570 111.395 108.800 0.042 0.000 2.284 153 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 153 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 153 G C 0.100 175.039 174.900 0.064 0.000 1.009 153 G CA 0.088 45.215 45.100 0.045 0.000 0.625 153 G HN 0.663 nan 8.290 nan 0.000 0.501 154 T N 2.139 116.748 114.554 0.091 0.000 2.888 154 T HA 0.556 4.907 4.350 0.001 0.000 0.301 154 T C 0.637 175.396 174.700 0.098 0.000 1.001 154 T CA 0.923 63.105 62.100 0.137 0.000 1.147 154 T CB 0.939 69.939 68.868 0.220 0.000 0.931 154 T HN 1.100 nan 8.240 nan 0.000 0.541 155 R N 3.167 123.705 120.500 0.063 0.000 2.246 155 R HA 0.725 5.065 4.340 0.001 0.000 0.332 155 R C -0.581 175.694 176.300 -0.041 0.000 0.974 155 R CA -0.725 55.381 56.100 0.011 0.000 0.837 155 R CB 0.127 30.423 30.300 -0.008 0.000 1.145 155 R HN 0.884 nan 8.270 nan 0.000 0.467 156 I N 1.574 122.129 120.570 -0.025 0.000 2.656 156 I HA 0.381 4.552 4.170 0.001 0.000 0.292 156 I C 1.186 177.277 176.117 -0.045 0.000 1.144 156 I CA -0.306 60.953 61.300 -0.070 0.000 1.038 156 I CB 2.908 40.888 38.000 -0.034 0.000 1.244 156 I HN 0.707 nan 8.210 nan 0.000 0.420 157 T N 2.719 117.229 114.554 -0.074 0.000 2.942 157 T HA 0.478 4.829 4.350 0.001 0.000 0.265 157 T C 0.816 175.482 174.700 -0.056 0.000 1.062 157 T CA 0.826 62.889 62.100 -0.062 0.000 1.139 157 T CB -0.036 68.785 68.868 -0.079 0.000 0.883 157 T HN 1.171 nan 8.240 nan 0.000 0.468 158 G N 0.440 109.194 108.800 -0.077 0.000 2.368 158 G HA2 0.289 4.250 3.960 0.001 0.000 0.269 158 G HA3 0.289 4.250 3.960 0.001 0.000 0.269 158 G C -0.162 174.629 174.900 -0.182 0.000 1.291 158 G CA -0.273 44.776 45.100 -0.086 0.000 0.903 158 G HN 0.192 nan 8.290 nan 0.000 0.483 159 I N 0.990 121.347 120.570 -0.356 0.000 3.083 159 I HA 0.120 4.291 4.170 0.001 0.000 0.273 159 I C 1.312 177.216 176.117 -0.354 0.000 1.297 159 I CA 0.904 61.903 61.300 -0.503 0.000 1.452 159 I CB -0.188 37.106 38.000 -1.177 0.000 1.078 159 I HN 0.368 nan 8.210 nan 0.000 0.484 160 N N 0.292 118.827 118.700 -0.274 0.000 2.230 160 N HA 0.008 4.749 4.740 0.001 0.000 0.202 160 N C 0.136 175.549 175.510 -0.162 0.000 1.119 160 N CA 0.046 52.974 53.050 -0.204 0.000 0.851 160 N CB -0.137 38.241 38.487 -0.181 0.000 0.990 160 N HN 0.401 nan 8.380 nan 0.000 0.497 161 D N 1.743 122.040 120.400 -0.173 0.000 2.455 161 D HA 0.018 4.658 4.640 0.001 0.000 0.241 161 D C -1.519 174.686 176.300 -0.159 0.000 1.138 161 D CA -1.351 52.550 54.000 -0.165 0.000 0.877 161 D CB 2.010 42.695 40.800 -0.191 0.000 1.187 161 D HN -0.028 nan 8.370 nan 0.000 0.451 162 P HA -0.092 nan 4.420 nan 0.000 0.218 162 P C 1.034 178.268 177.300 -0.110 0.000 1.148 162 P CA 1.094 64.131 63.100 -0.105 0.000 0.822 162 P CB 0.199 31.845 31.700 -0.090 0.000 0.784 163 R N -1.589 118.793 120.500 -0.196 0.000 2.280 163 R HA 0.006 4.347 4.340 0.001 0.000 0.207 163 R C 1.329 177.585 176.300 -0.072 0.000 1.043 163 R CA 0.643 56.619 56.100 -0.207 0.000 1.006 163 R CB -0.417 29.529 30.300 -0.590 0.000 0.885 163 R HN 0.228 nan 8.270 nan 0.000 0.467 164 L N -0.497 120.623 121.223 -0.171 0.000 2.362 164 L HA 0.071 4.412 4.340 0.001 0.000 0.204 164 L C 2.134 178.985 176.870 -0.032 0.000 1.060 164 L CA 1.201 55.852 54.840 -0.315 0.000 0.827 164 L CB -0.218 41.556 42.059 -0.474 0.000 1.027 164 L HN -0.119 nan 8.230 nan 0.000 0.474 165 R N -0.334 120.143 120.500 -0.039 0.000 2.148 165 R HA 0.016 4.357 4.340 0.001 0.000 0.223 165 R C 0.695 177.037 176.300 0.070 0.000 1.088 165 R CA 0.570 56.681 56.100 0.018 0.000 0.985 165 R CB -0.675 29.606 30.300 -0.031 0.000 0.880 165 R HN 0.392 nan 8.270 nan 0.000 0.451 166 N N 1.056 119.792 118.700 0.060 0.000 2.813 166 N HA 0.201 4.942 4.740 0.001 0.000 0.282 166 N C -2.607 172.964 175.510 0.101 0.000 1.748 166 N CA -1.473 51.623 53.050 0.077 0.000 0.860 166 N CB 0.858 39.366 38.487 0.035 0.000 1.204 166 N HN -0.151 nan 8.380 nan 0.000 0.490 167 P HA 0.083 nan 4.420 nan 0.000 0.264 167 P C -0.794 176.555 177.300 0.082 0.000 1.179 167 P CA 0.648 63.799 63.100 0.086 0.000 0.763 167 P CB 0.918 32.509 31.700 -0.182 0.000 0.806 168 S N 0.211 115.945 115.700 0.056 0.000 2.556 168 S HA 0.565 5.036 4.470 0.001 0.000 0.271 168 S C 0.810 175.439 174.600 0.049 0.000 1.135 168 S CA -0.128 58.119 58.200 0.078 0.000 0.858 168 S CB 0.570 63.812 63.200 0.069 0.000 1.114 168 S HN 0.318 nan 8.310 nan 0.000 0.468 169 D N 0.035 120.474 120.400 0.065 0.000 2.392 169 D HA 0.307 4.947 4.640 0.001 0.000 0.228 169 D C 1.550 177.841 176.300 -0.015 0.000 1.003 169 D CA 1.838 55.860 54.000 0.038 0.000 0.917 169 D CB -0.728 40.113 40.800 0.068 0.000 0.890 169 D HN 0.937 nan 8.370 nan 0.000 0.532 170 K N -0.754 119.643 120.400 -0.006 0.000 2.365 170 K HA 0.443 4.764 4.320 0.001 0.000 0.197 170 K C 0.340 176.854 176.600 -0.143 0.000 1.042 170 K CA 0.320 56.589 56.287 -0.030 0.000 0.987 170 K CB -0.076 32.436 32.500 0.020 0.000 0.779 170 K HN 0.563 nan 8.250 nan 0.000 0.484 171 F N 1.180 120.936 119.950 -0.323 0.000 2.828 171 F HA 0.420 4.947 4.527 0.001 0.000 0.355 171 F C -1.272 174.379 175.800 -0.248 0.000 1.200 171 F CA -2.023 55.692 58.000 -0.474 0.000 1.062 171 F CB 1.257 40.145 39.000 -0.187 0.000 1.351 171 F HN -0.136 nan 8.300 nan 0.000 0.504 172 I N 6.929 127.160 120.570 -0.565 0.000 2.342 172 I HA 0.234 4.405 4.170 0.001 0.000 0.291 172 I C -0.509 175.495 176.117 -0.189 0.000 1.010 172 I CA -0.650 60.451 61.300 -0.330 0.000 1.308 172 I CB 0.387 38.178 38.000 -0.348 0.000 1.400 172 I HN 0.556 nan 8.210 nan 0.000 0.488 173 Y N 3.895 124.122 120.300 -0.122 0.000 2.545 173 Y HA 0.939 5.489 4.550 0.001 0.000 0.348 173 Y C -0.578 175.394 175.900 0.120 0.000 1.002 173 Y CA -1.143 56.976 58.100 0.031 0.000 1.039 173 Y CB 1.598 40.156 38.460 0.163 0.000 1.271 173 Y HN 0.704 nan 8.280 nan 0.000 0.467 174 A N 1.033 124.062 122.820 0.348 0.000 2.493 174 A HA 0.813 5.134 4.320 0.001 0.000 0.300 174 A C -1.087 176.760 177.584 0.439 0.000 1.152 174 A CA -0.103 52.115 52.037 0.301 0.000 0.643 174 A CB 1.331 20.502 19.000 0.286 0.000 1.316 174 A HN 1.102 nan 8.150 nan 0.000 0.469 175 T N -1.699 113.086 114.554 0.384 0.000 2.618 175 T HA 0.611 4.961 4.350 0.001 0.000 0.286 175 T C -1.447 173.489 174.700 0.393 0.000 1.027 175 T CA -0.037 62.368 62.100 0.508 0.000 1.063 175 T CB 1.180 70.288 68.868 0.401 0.000 1.440 175 T HN 1.094 nan 8.240 nan 0.000 0.505 176 V N 3.095 123.218 119.914 0.347 0.000 2.472 176 V HA 0.445 4.566 4.120 0.001 0.000 0.290 176 V C 0.244 176.527 176.094 0.315 0.000 1.037 176 V CA -0.825 61.584 62.300 0.182 0.000 0.908 176 V CB 1.322 33.074 31.823 -0.118 0.000 0.985 176 V HN 0.903 nan 8.190 nan 0.000 0.454 177 K N 3.638 124.173 120.400 0.226 0.000 2.319 177 K HA 0.260 4.580 4.320 0.001 0.000 0.265 177 K C -0.065 176.686 176.600 0.253 0.000 1.000 177 K CA -0.296 56.126 56.287 0.225 0.000 0.943 177 K CB 0.209 32.787 32.500 0.130 0.000 0.950 177 K HN 0.660 nan 8.250 nan 0.000 0.485 178 Q N -0.732 119.201 119.800 0.221 0.000 2.451 178 Q HA -0.228 4.113 4.340 0.001 0.000 0.305 178 Q C -0.717 175.425 176.000 0.236 0.000 1.345 178 Q CA 0.847 56.759 55.803 0.182 0.000 0.854 178 Q CB -1.929 26.899 28.738 0.150 0.000 1.162 178 Q HN 0.854 nan 8.270 nan 0.000 0.440 179 S N -2.908 112.920 115.700 0.213 0.000 2.745 179 S HA 0.560 5.031 4.470 0.001 0.000 0.306 179 S C 0.689 175.256 174.600 -0.056 0.000 1.137 179 S CA -0.257 58.025 58.200 0.136 0.000 0.900 179 S CB 1.906 65.234 63.200 0.214 0.000 1.176 179 S HN 0.156 nan 8.310 nan 0.000 0.520 180 S N -0.460 115.094 115.700 -0.244 0.000 2.474 180 S HA -0.047 4.424 4.470 0.001 0.000 0.235 180 S C 1.534 175.874 174.600 -0.435 0.000 0.997 180 S CA 0.979 58.931 58.200 -0.414 0.000 0.949 180 S CB -0.882 61.978 63.200 -0.567 0.000 0.766 180 S HN 0.552 nan 8.310 nan 0.000 0.517 181 V N 1.791 121.579 119.914 -0.209 0.000 2.515 181 V HA -0.122 3.998 4.120 0.001 0.000 0.250 181 V C 2.450 178.415 176.094 -0.215 0.000 1.058 181 V CA 1.991 64.245 62.300 -0.077 0.000 1.064 181 V CB -0.660 31.176 31.823 0.021 0.000 0.675 181 V HN 0.562 nan 8.190 nan 0.000 0.461 182 D N 0.611 120.831 120.400 -0.300 0.000 2.084 182 D HA -0.158 4.483 4.640 0.001 0.000 0.196 182 D C 2.043 178.091 176.300 -0.419 0.000 0.985 182 D CA 1.613 55.196 54.000 -0.695 0.000 0.826 182 D CB -0.184 40.415 40.800 -0.334 0.000 0.978 182 D HN 0.413 nan 8.370 nan 0.000 0.456 183 I N -0.322 120.077 120.570 -0.285 0.000 2.151 183 I HA -0.340 3.830 4.170 0.001 0.000 0.243 183 I C 2.416 178.432 176.117 -0.168 0.000 1.080 183 I CA 1.291 62.450 61.300 -0.234 0.000 1.339 183 I CB -0.563 37.258 38.000 -0.299 0.000 1.039 183 I HN 0.124 nan 8.210 nan 0.000 0.409 184 Y N -0.542 119.624 120.300 -0.225 0.000 2.181 184 Y HA -0.246 4.304 4.550 0.001 0.000 0.288 184 Y C 2.406 178.216 175.900 -0.151 0.000 1.146 184 Y CA 0.750 58.585 58.100 -0.441 0.000 1.164 184 Y CB -0.242 37.671 38.460 -0.913 0.000 0.982 184 Y HN 0.019 nan 8.280 nan 0.000 0.515 185 F N -0.229 119.677 119.950 -0.073 0.000 2.407 185 F HA -0.060 4.468 4.527 0.001 0.000 0.299 185 F C 2.517 178.323 175.800 0.011 0.000 1.097 185 F CA 1.184 59.213 58.000 0.048 0.000 1.422 185 F CB -0.826 38.224 39.000 0.084 0.000 1.067 185 F HN -0.088 nan 8.300 nan 0.000 0.539 186 R N 0.306 120.855 120.500 0.082 0.000 2.325 186 R HA 0.181 4.521 4.340 0.001 0.000 0.214 186 R C 1.635 177.972 176.300 0.062 0.000 0.961 186 R CA 0.440 56.568 56.100 0.045 0.000 1.086 186 R CB -1.425 28.855 30.300 -0.032 0.000 1.037 186 R HN 0.330 nan 8.270 nan 0.000 0.493 187 R N -1.038 119.514 120.500 0.086 0.000 2.397 187 R HA 0.207 4.548 4.340 0.001 0.000 0.241 187 R C 0.622 176.980 176.300 0.096 0.000 0.914 187 R CA 0.906 57.062 56.100 0.093 0.000 1.071 187 R CB 1.227 31.599 30.300 0.119 0.000 1.116 187 R HN 0.550 nan 8.270 nan 0.000 0.524 188 Q N -0.430 119.426 119.800 0.093 0.000 2.359 188 Q HA 0.580 4.920 4.340 0.001 0.000 0.274 188 Q C 0.803 176.844 176.000 0.068 0.000 1.074 188 Q CA 0.144 55.987 55.803 0.067 0.000 0.810 188 Q CB 1.103 29.870 28.738 0.048 0.000 1.342 188 Q HN 0.052 nan 8.270 nan 0.000 0.427 189 V N 0.855 120.802 119.914 0.055 0.000 2.255 189 V HA -0.059 4.062 4.120 0.001 0.000 0.247 189 V C 2.250 178.389 176.094 0.075 0.000 1.051 189 V CA 3.805 66.142 62.300 0.063 0.000 1.018 189 V CB -1.383 30.467 31.823 0.046 0.000 0.641 189 V HN 1.195 nan 8.190 nan 0.000 0.445 190 E N 0.309 120.540 120.200 0.051 0.000 2.085 190 E HA -0.184 4.166 4.350 0.001 0.000 0.194 190 E C 2.086 178.740 176.600 0.090 0.000 0.994 190 E CA 1.582 58.015 56.400 0.055 0.000 0.801 190 E CB -0.710 28.997 29.700 0.011 0.000 0.743 190 E HN 0.764 nan 8.360 nan 0.000 0.453 191 L N 0.008 121.263 121.223 0.053 0.000 2.201 191 L HA -0.030 4.310 4.340 0.001 0.000 0.212 191 L C 3.286 180.341 176.870 0.308 0.000 1.105 191 L CA 1.216 56.098 54.840 0.070 0.000 0.775 191 L CB -0.484 41.458 42.059 -0.196 0.000 0.913 191 L HN 0.488 nan 8.230 nan 0.000 0.440 192 S N 0.116 115.955 115.700 0.231 0.000 2.368 192 S HA -0.184 4.286 4.470 0.001 0.000 0.224 192 S C 2.094 176.865 174.600 0.285 0.000 1.029 192 S CA 2.244 60.601 58.200 0.262 0.000 0.988 192 S CB -0.640 62.659 63.200 0.164 0.000 0.838 192 S HN 0.311 nan 8.310 nan 0.000 0.462 193 T N 1.873 116.562 114.554 0.225 0.000 2.708 193 T HA -0.061 4.289 4.350 0.001 0.000 0.266 193 T C 2.009 176.881 174.700 0.287 0.000 1.037 193 T CA 1.664 63.889 62.100 0.208 0.000 1.146 193 T CB -0.325 68.642 68.868 0.164 0.000 0.865 193 T HN 0.497 nan 8.240 nan 0.000 0.435 194 M N -0.296 119.517 119.600 0.355 0.000 2.149 194 M HA -0.103 4.378 4.480 0.001 0.000 0.261 194 M C 2.139 178.734 176.300 0.491 0.000 1.064 194 M CA 1.640 57.221 55.300 0.468 0.000 1.102 194 M CB -0.425 32.497 32.600 0.537 0.000 1.369 194 M HN 0.223 nan 8.290 nan 0.000 0.408 195 Y N 0.868 121.414 120.300 0.410 0.000 2.242 195 Y HA -0.216 4.334 4.550 0.001 0.000 0.291 195 Y C 2.741 178.754 175.900 0.187 0.000 1.137 195 Y CA 2.213 60.493 58.100 0.301 0.000 1.181 195 Y CB -0.553 38.087 38.460 0.299 0.000 0.989 195 Y HN 0.197 nan 8.280 nan 0.000 0.527 196 R N -0.613 120.017 120.500 0.216 0.000 2.096 196 R HA -0.194 4.147 4.340 0.001 0.000 0.235 196 R C 2.093 178.398 176.300 0.007 0.000 1.127 196 R CA 2.149 58.298 56.100 0.083 0.000 0.968 196 R CB -2.016 28.341 30.300 0.095 0.000 0.861 196 R HN 0.759 nan 8.270 nan 0.000 0.440 197 H N -0.879 118.178 119.070 -0.021 0.000 2.395 197 H HA 0.142 4.699 4.556 0.001 0.000 0.299 197 H C 2.304 177.535 175.328 -0.162 0.000 1.070 197 H CA 1.544 57.550 56.048 -0.070 0.000 1.356 197 H CB 0.063 29.820 29.762 -0.010 0.000 1.401 197 H HN 0.402 nan 8.280 nan 0.000 0.524 198 M N 0.112 119.680 119.600 -0.053 0.000 2.175 198 M HA -0.127 4.354 4.480 0.001 0.000 0.264 198 M C 2.696 178.848 176.300 -0.247 0.000 1.063 198 M CA 1.728 56.920 55.300 -0.179 0.000 1.119 198 M CB -0.135 32.334 32.600 -0.217 0.000 1.377 198 M HN 0.494 nan 8.290 nan 0.000 0.415 199 E N 1.301 121.282 120.200 -0.365 0.000 2.187 199 E HA -0.266 4.085 4.350 0.001 0.000 0.199 199 E C 2.050 178.506 176.600 -0.239 0.000 1.004 199 E CA 2.382 58.596 56.400 -0.311 0.000 0.813 199 E CB -1.315 28.250 29.700 -0.224 0.000 0.736 199 E HN 0.714 nan 8.360 nan 0.000 0.468 200 K N 0.088 120.316 120.400 -0.287 0.000 2.439 200 K HA -0.047 4.274 4.320 0.001 0.000 0.197 200 K C 1.712 177.965 176.600 -0.579 0.000 1.041 200 K CA 1.324 57.354 56.287 -0.428 0.000 0.970 200 K CB -0.420 31.768 32.500 -0.520 0.000 0.773 200 K HN 0.792 nan 8.250 nan 0.000 0.479 201 H N -1.040 117.942 119.070 -0.147 0.000 3.360 201 H HA 0.169 4.726 4.556 0.001 0.000 0.262 201 H C -0.242 174.957 175.328 -0.215 0.000 1.149 201 H CA -0.700 55.245 56.048 -0.171 0.000 1.181 201 H CB 0.314 30.017 29.762 -0.097 0.000 1.564 201 H HN 0.294 nan 8.280 nan 0.000 0.565 202 N N 1.547 120.206 118.700 -0.069 0.000 2.345 202 N HA -0.083 4.657 4.740 0.001 0.000 0.243 202 N C -0.222 175.204 175.510 -0.140 0.000 1.246 202 N CA 0.739 53.785 53.050 -0.007 0.000 0.863 202 N CB 0.507 38.981 38.487 -0.022 0.000 1.096 202 N HN 0.151 nan 8.380 nan 0.000 0.446 203 Y N 0.333 120.595 120.300 -0.063 0.000 2.488 203 Y HA 0.187 4.738 4.550 0.002 0.000 0.325 203 Y C 1.712 177.571 175.900 -0.068 0.000 1.204 203 Y CA -0.653 57.385 58.100 -0.104 0.000 1.229 203 Y CB 0.862 39.188 38.460 -0.223 0.000 1.274 203 Y HN 0.415 nan 8.280 nan 0.000 0.493 204 E N 0.246 120.491 120.200 0.075 0.000 2.230 204 E HA 0.008 4.359 4.350 0.001 0.000 0.192 204 E C -0.019 176.618 176.600 0.062 0.000 0.987 204 E CA 0.714 57.147 56.400 0.055 0.000 0.841 204 E CB 0.082 29.800 29.700 0.030 0.000 0.783 204 E HN 0.503 nan 8.360 nan 0.000 0.481 205 S N -1.824 113.889 115.700 0.023 0.000 2.579 205 S HA 0.642 5.113 4.470 0.001 0.000 0.272 205 S C 0.683 175.161 174.600 -0.203 0.000 1.141 205 S CA -0.278 57.909 58.200 -0.022 0.000 0.843 205 S CB 1.856 65.063 63.200 0.013 0.000 1.122 205 S HN -0.029 nan 8.310 nan 0.000 0.468 206 A N 1.640 124.311 122.820 -0.247 0.000 1.902 206 A HA 0.248 4.569 4.320 0.001 0.000 0.217 206 A C 2.329 179.687 177.584 -0.378 0.000 1.181 206 A CA 1.972 53.740 52.037 -0.448 0.000 0.623 206 A CB -1.628 17.210 19.000 -0.270 0.000 0.818 206 A HN 1.601 nan 8.150 nan 0.000 0.443 207 A N -0.025 122.670 122.820 -0.209 0.000 1.908 207 A HA -0.225 4.095 4.320 0.001 0.000 0.218 207 A C 1.911 179.366 177.584 -0.215 0.000 1.181 207 A CA 1.808 53.752 52.037 -0.155 0.000 0.627 207 A CB -0.578 18.395 19.000 -0.045 0.000 0.818 207 A HN 0.664 nan 8.150 nan 0.000 0.445 208 E N -0.410 119.659 120.200 -0.219 0.000 2.106 208 E HA -0.047 4.303 4.350 0.001 0.000 0.192 208 E C 2.284 178.546 176.600 -0.564 0.000 0.984 208 E CA 0.833 57.103 56.400 -0.216 0.000 0.806 208 E CB -0.263 29.428 29.700 -0.015 0.000 0.750 208 E HN 0.634 nan 8.360 nan 0.000 0.458 209 A N 1.152 123.408 122.820 -0.939 0.000 1.898 209 A HA -0.129 4.192 4.320 0.001 0.000 0.216 209 A C 2.162 179.083 177.584 -1.105 0.000 1.181 209 A CA 0.886 51.962 52.037 -1.602 0.000 0.620 209 A CB -0.482 17.198 19.000 -2.199 0.000 0.819 209 A HN 0.114 nan 8.150 nan 0.000 0.442 210 I N -0.724 119.377 120.570 -0.782 0.000 2.226 210 I HA -0.272 3.898 4.170 0.001 0.000 0.245 210 I C 2.718 178.674 176.117 -0.268 0.000 1.100 210 I CA 1.719 62.804 61.300 -0.358 0.000 1.374 210 I CB -0.232 37.680 38.000 -0.147 0.000 1.057 210 I HN 0.375 nan 8.210 nan 0.000 0.413 211 Q N 1.306 120.947 119.800 -0.266 0.000 2.124 211 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 211 Q C 2.149 178.031 176.000 -0.196 0.000 0.977 211 Q CA 2.100 57.798 55.803 -0.175 0.000 0.850 211 Q CB -0.300 28.361 28.738 -0.128 0.000 0.901 211 Q HN 0.496 nan 8.270 nan 0.000 0.429 212 A N -0.712 121.921 122.820 -0.312 0.000 1.933 212 A HA -0.109 4.212 4.320 0.001 0.000 0.218 212 A C 2.230 179.671 177.584 -0.239 0.000 1.175 212 A CA 1.561 53.434 52.037 -0.274 0.000 0.628 212 A CB -0.679 18.052 19.000 -0.449 0.000 0.814 212 A HN 0.269 nan 8.150 nan 0.000 0.444 213 V N 0.149 119.907 119.914 -0.259 0.000 2.358 213 V HA -0.248 3.873 4.120 0.001 0.000 0.246 213 V C 2.607 178.620 176.094 -0.135 0.000 1.047 213 V CA 2.091 64.284 62.300 -0.178 0.000 1.035 213 V CB -0.820 30.939 31.823 -0.106 0.000 0.658 213 V HN 0.534 nan 8.190 nan 0.000 0.452 214 R N 0.319 120.750 120.500 -0.115 0.000 2.081 214 R HA -0.147 4.194 4.340 0.001 0.000 0.235 214 R C 1.634 177.885 176.300 -0.082 0.000 1.131 214 R CA 1.618 57.670 56.100 -0.080 0.000 0.960 214 R CB -0.450 29.811 30.300 -0.064 0.000 0.856 214 R HN 0.494 nan 8.270 nan 0.000 0.436 215 D N 0.450 120.792 120.400 -0.095 0.000 2.336 215 D HA -0.008 4.633 4.640 0.001 0.000 0.229 215 D C -0.034 176.204 176.300 -0.103 0.000 1.061 215 D CA 0.234 54.185 54.000 -0.082 0.000 0.875 215 D CB -0.150 40.609 40.800 -0.068 0.000 0.904 215 D HN 0.145 nan 8.370 nan 0.000 0.525 216 N N 0.309 118.920 118.700 -0.147 0.000 2.747 216 N HA -0.205 4.536 4.740 0.001 0.000 0.249 216 N C 0.659 176.019 175.510 -0.250 0.000 1.107 216 N CA 0.578 53.497 53.050 -0.218 0.000 0.707 216 N CB -0.863 37.532 38.487 -0.154 0.000 1.054 216 N HN 0.418 nan 8.380 nan 0.000 0.555 217 K N -0.508 119.773 120.400 -0.197 0.000 2.354 217 K HA 0.162 4.483 4.320 0.001 0.000 0.194 217 K C 0.303 176.821 176.600 -0.135 0.000 1.045 217 K CA 0.140 56.351 56.287 -0.127 0.000 1.026 217 K CB 0.617 33.091 32.500 -0.043 0.000 0.866 217 K HN 0.062 nan 8.250 nan 0.000 0.530 218 L N 0.088 121.182 121.223 -0.215 0.000 2.409 218 L HA 0.295 4.636 4.340 0.001 0.000 0.272 218 L C 0.001 176.698 176.870 -0.289 0.000 0.980 218 L CA -0.332 54.407 54.840 -0.169 0.000 0.826 218 L CB 1.448 43.408 42.059 -0.165 0.000 1.268 218 L HN -0.001 nan 8.230 nan 0.000 0.407 219 H N 3.340 122.215 119.070 -0.326 0.000 2.482 219 H HA 0.622 5.178 4.556 0.001 0.000 0.286 219 H C 0.102 175.245 175.328 -0.308 0.000 1.017 219 H CA 0.813 56.573 56.048 -0.480 0.000 1.322 219 H CB 0.314 29.367 29.762 -1.181 0.000 1.426 219 H HN 0.611 nan 8.280 nan 0.000 0.546 220 A N 0.281 123.076 122.820 -0.042 0.000 2.517 220 A HA 0.456 4.777 4.320 0.001 0.000 0.297 220 A C -1.869 175.892 177.584 0.295 0.000 1.050 220 A CA -0.604 51.542 52.037 0.182 0.000 0.694 220 A CB 1.071 20.267 19.000 0.326 0.000 1.277 220 A HN 0.117 nan 8.150 nan 0.000 0.400 221 F N 3.318 123.330 119.950 0.102 0.000 2.460 221 F HA 0.695 5.222 4.527 0.001 0.000 0.341 221 F C -0.952 174.966 175.800 0.198 0.000 1.130 221 F CA -1.617 56.438 58.000 0.091 0.000 0.962 221 F CB 0.928 39.901 39.000 -0.045 0.000 1.171 221 F HN 0.442 nan 8.300 nan 0.000 0.436 222 I N 6.958 127.580 120.570 0.087 0.000 2.325 222 I HA 0.251 4.422 4.170 0.001 0.000 0.291 222 I C -0.513 175.522 176.117 -0.137 0.000 1.019 222 I CA -0.043 61.300 61.300 0.072 0.000 1.302 222 I CB 0.671 38.862 38.000 0.318 0.000 1.401 222 I HN 0.648 nan 8.210 nan 0.000 0.485 223 W N 4.994 125.999 121.300 -0.491 0.000 2.826 223 W HA 0.191 4.851 4.660 0.000 0.000 0.410 223 W C -1.267 175.087 176.519 -0.276 0.000 1.128 223 W CA -0.703 56.340 57.345 -0.503 0.000 1.176 223 W CB 1.551 30.428 29.460 -0.971 0.000 1.475 223 W HN 0.245 nan 8.180 nan 0.000 0.588 224 D N 1.662 121.698 120.400 -0.606 0.000 2.493 224 D HA 0.002 4.642 4.640 0.001 0.000 0.240 224 D C 1.521 177.759 176.300 -0.104 0.000 1.142 224 D CA 0.946 54.711 54.000 -0.391 0.000 0.872 224 D CB 1.617 42.178 40.800 -0.399 0.000 1.173 224 D HN 0.375 nan 8.370 nan 0.000 0.467 225 S N 2.177 117.807 115.700 -0.117 0.000 2.399 225 S HA -0.176 4.295 4.470 0.001 0.000 0.231 225 S C 1.899 176.536 174.600 0.061 0.000 1.022 225 S CA 0.818 59.001 58.200 -0.028 0.000 0.983 225 S CB -0.088 63.068 63.200 -0.072 0.000 0.803 225 S HN 0.512 nan 8.310 nan 0.000 0.480 226 A N 1.433 124.286 122.820 0.055 0.000 1.908 226 A HA 0.044 4.365 4.320 0.001 0.000 0.218 226 A C 2.403 180.206 177.584 0.366 0.000 1.181 226 A CA 1.794 53.959 52.037 0.214 0.000 0.627 226 A CB -1.022 18.142 19.000 0.273 0.000 0.818 226 A HN 0.476 nan 8.150 nan 0.000 0.445 227 V N -0.079 120.062 119.914 0.380 0.000 2.346 227 V HA -0.163 3.958 4.120 0.001 0.000 0.244 227 V C 2.520 178.844 176.094 0.382 0.000 1.037 227 V CA 1.633 64.195 62.300 0.437 0.000 1.029 227 V CB -0.697 31.424 31.823 0.498 0.000 0.663 227 V HN 0.549 nan 8.190 nan 0.000 0.454 228 L N -0.228 121.176 121.223 0.301 0.000 2.093 228 L HA -0.163 4.178 4.340 0.001 0.000 0.208 228 L C 2.542 179.518 176.870 0.176 0.000 1.085 228 L CA 1.605 56.582 54.840 0.228 0.000 0.755 228 L CB -0.651 41.502 42.059 0.158 0.000 0.904 228 L HN 0.409 nan 8.230 nan 0.000 0.435 229 E N -0.357 119.945 120.200 0.170 0.000 2.150 229 E HA -0.220 4.131 4.350 0.001 0.000 0.193 229 E C 1.981 178.671 176.600 0.149 0.000 0.985 229 E CA 1.035 57.514 56.400 0.133 0.000 0.814 229 E CB -0.087 29.685 29.700 0.120 0.000 0.752 229 E HN 0.367 nan 8.360 nan 0.000 0.466 230 F N 2.439 122.448 119.950 0.097 0.000 2.084 230 F HA -0.149 4.378 4.527 -0.001 0.000 0.296 230 F C 2.154 178.002 175.800 0.080 0.000 1.111 230 F CA 1.329 59.381 58.000 0.087 0.000 1.224 230 F CB 0.035 39.093 39.000 0.097 0.000 0.991 230 F HN -0.156 nan 8.300 nan 0.000 0.471 231 E N 0.706 120.924 120.200 0.029 0.000 2.058 231 E HA -0.237 4.114 4.350 0.001 0.000 0.194 231 E C 2.397 178.927 176.600 -0.116 0.000 0.997 231 E CA 1.373 57.733 56.400 -0.066 0.000 0.801 231 E CB -0.910 28.858 29.700 0.114 0.000 0.746 231 E HN 0.497 nan 8.360 nan 0.000 0.450 232 A N 1.463 124.262 122.820 -0.034 0.000 1.972 232 A HA -0.161 4.159 4.320 0.001 0.000 0.219 232 A C 2.364 179.897 177.584 -0.085 0.000 1.169 232 A CA 2.012 54.030 52.037 -0.032 0.000 0.635 232 A CB -0.505 18.506 19.000 0.019 0.000 0.810 232 A HN 0.331 nan 8.150 nan 0.000 0.446 233 S N -1.262 114.357 115.700 -0.135 0.000 2.481 233 S HA -0.090 4.381 4.470 0.001 0.000 0.231 233 S C 1.565 176.024 174.600 -0.234 0.000 0.996 233 S CA 1.069 59.174 58.200 -0.157 0.000 0.942 233 S CB -0.133 62.984 63.200 -0.138 0.000 0.768 233 S HN 0.547 nan 8.310 nan 0.000 0.520 234 Q N 0.740 120.342 119.800 -0.331 0.000 2.396 234 Q HA 0.317 4.658 4.340 0.001 0.000 0.209 234 Q C -0.228 175.677 176.000 -0.158 0.000 0.906 234 Q CA 0.550 56.172 55.803 -0.301 0.000 0.927 234 Q CB 0.297 28.758 28.738 -0.463 0.000 1.069 234 Q HN 0.611 nan 8.270 nan 0.000 0.523 235 K N 0.364 120.690 120.400 -0.123 0.000 2.507 235 K HA 0.273 4.593 4.320 0.001 0.000 0.253 235 K C 0.269 176.839 176.600 -0.049 0.000 0.969 235 K CA -0.326 55.921 56.287 -0.067 0.000 0.908 235 K CB 1.366 33.836 32.500 -0.050 0.000 1.127 235 K HN -0.070 nan 8.250 nan 0.000 0.437 236 c N 1.235 119.811 118.600 -0.039 0.000 2.413 236 c HA -0.107 4.464 4.570 0.001 0.000 0.292 236 c C 1.692 175.772 174.090 -0.016 0.000 1.435 236 c CA 0.684 56.996 56.329 -0.027 0.000 1.791 236 c CB -0.914 41.582 42.510 -0.022 0.000 1.784 236 c HN 0.838 nan 8.230 nan 0.000 0.548 237 D N 0.105 120.496 120.400 -0.016 0.000 2.350 237 D HA 0.061 4.702 4.640 0.001 0.000 0.213 237 D C 0.457 176.754 176.300 -0.004 0.000 1.031 237 D CA 0.427 54.422 54.000 -0.009 0.000 0.861 237 D CB 0.045 40.837 40.800 -0.013 0.000 0.926 237 D HN 0.409 nan 8.370 nan 0.000 0.520 238 L N 1.117 122.338 121.223 -0.005 0.000 2.346 238 L HA 0.528 4.869 4.340 0.001 0.000 0.274 238 L C -0.201 176.679 176.870 0.017 0.000 1.007 238 L CA -1.203 53.642 54.840 0.009 0.000 0.818 238 L CB 2.309 44.373 42.059 0.009 0.000 1.284 238 L HN -0.122 nan 8.230 nan 0.000 0.424 239 V N -1.142 118.794 119.914 0.037 0.000 3.130 239 V HA 0.804 4.925 4.120 0.001 0.000 0.310 239 V C -0.227 175.904 176.094 0.062 0.000 1.158 239 V CA -0.609 61.715 62.300 0.040 0.000 1.029 239 V CB 1.959 33.804 31.823 0.037 0.000 1.057 239 V HN 0.800 nan 8.190 nan 0.000 0.436 240 T N -0.698 113.892 114.554 0.061 0.000 2.945 240 T HA 0.791 5.141 4.350 0.001 0.000 0.286 240 T C -0.171 174.572 174.700 0.071 0.000 1.025 240 T CA -0.270 61.876 62.100 0.076 0.000 1.039 240 T CB 1.635 70.546 68.868 0.072 0.000 1.068 240 T HN 1.411 nan 8.240 nan 0.000 0.497 241 T N -0.302 114.304 114.554 0.085 0.000 2.894 241 T HA 0.668 5.019 4.350 0.001 0.000 0.309 241 T C 0.042 174.790 174.700 0.080 0.000 1.208 241 T CA 0.831 62.975 62.100 0.073 0.000 1.016 241 T CB 0.788 69.701 68.868 0.074 0.000 1.192 241 T HN 2.046 nan 8.240 nan 0.000 0.491 242 G N 0.862 109.694 108.800 0.053 0.000 2.795 242 G HA2 0.360 4.320 3.960 0.001 0.000 0.664 242 G HA3 0.360 4.320 3.960 0.001 0.000 0.664 242 G C -0.333 174.606 174.900 0.065 0.000 1.381 242 G CA 0.244 45.373 45.100 0.048 0.000 0.853 242 G HN 1.268 nan 8.290 nan 0.000 0.545 243 E N 0.010 120.244 120.200 0.056 0.000 2.343 243 E HA 0.655 5.005 4.350 0.001 0.000 0.269 243 E C 0.618 177.302 176.600 0.141 0.000 1.047 243 E CA -0.263 56.172 56.400 0.060 0.000 0.874 243 E CB 0.889 30.600 29.700 0.018 0.000 1.033 243 E HN 1.231 nan 8.360 nan 0.000 0.409 244 L N 1.262 122.533 121.223 0.081 0.000 2.461 244 L HA 0.458 4.799 4.340 0.001 0.000 0.272 244 L C 0.089 177.018 176.870 0.100 0.000 1.197 244 L CA 0.658 55.524 54.840 0.044 0.000 0.836 244 L CB -0.184 41.843 42.059 -0.054 0.000 1.105 244 L HN 0.725 nan 8.230 nan 0.000 0.477 245 F N -0.094 119.795 119.950 -0.102 0.000 2.629 245 F HA 0.632 5.160 4.527 0.001 0.000 0.316 245 F C -0.453 175.249 175.800 -0.163 0.000 1.081 245 F CA -1.618 56.251 58.000 -0.218 0.000 0.954 245 F CB 0.697 39.510 39.000 -0.312 0.000 1.337 245 F HN 0.224 nan 8.300 nan 0.000 0.474 246 F N -0.632 119.211 119.950 -0.178 0.000 2.891 246 F HA -0.114 4.413 4.527 0.001 0.000 0.272 246 F C 0.972 176.527 175.800 -0.408 0.000 1.004 246 F CA 0.482 58.203 58.000 -0.464 0.000 0.938 246 F CB -1.843 36.637 39.000 -0.868 0.000 0.939 246 F HN 1.020 nan 8.300 nan 0.000 0.833 247 R N 0.572 120.996 120.500 -0.127 0.000 2.585 247 R HA 0.588 4.929 4.340 0.001 0.000 0.275 247 R C 0.684 176.925 176.300 -0.100 0.000 1.018 247 R CA 0.525 56.550 56.100 -0.125 0.000 1.072 247 R CB 0.320 30.559 30.300 -0.102 0.000 0.953 247 R HN 1.200 nan 8.270 nan 0.000 0.419 248 S N -0.520 115.102 115.700 -0.130 0.000 2.636 248 S HA 0.813 5.283 4.470 0.001 0.000 0.268 248 S C 0.000 174.462 174.600 -0.231 0.000 1.159 248 S CA -0.314 57.815 58.200 -0.119 0.000 0.815 248 S CB 1.206 64.383 63.200 -0.038 0.000 1.130 248 S HN 1.634 nan 8.310 nan 0.000 0.471 249 G N -0.471 108.179 108.800 -0.251 0.000 2.600 249 G HA2 0.707 4.668 3.960 0.001 0.000 0.303 249 G HA3 0.707 4.668 3.960 0.001 0.000 0.303 249 G C -1.450 173.203 174.900 -0.412 0.000 1.253 249 G CA -1.057 43.804 45.100 -0.399 0.000 0.974 249 G HN 0.577 nan 8.290 nan 0.000 0.483 250 F N -0.050 119.521 119.950 -0.632 0.000 2.399 250 F HA 0.630 5.157 4.527 0.000 0.000 0.334 250 F C 0.969 176.295 175.800 -0.790 0.000 1.097 250 F CA -0.545 56.983 58.000 -0.786 0.000 1.076 250 F CB 2.429 40.685 39.000 -1.239 0.000 1.162 250 F HN 0.639 nan 8.300 nan 0.000 0.495 251 G N 2.754 111.501 108.800 -0.087 0.000 2.680 251 G HA2 0.571 4.532 3.960 0.001 0.000 0.290 251 G HA3 0.571 4.532 3.960 0.001 0.000 0.290 251 G C -1.440 173.743 174.900 0.470 0.000 1.355 251 G CA -0.796 44.436 45.100 0.220 0.000 0.903 251 G HN 0.310 nan 8.290 nan 0.000 0.474 252 I N 1.101 121.938 120.570 0.445 0.000 2.474 252 I HA 0.379 4.549 4.170 0.001 0.000 0.287 252 I C 1.083 177.299 176.117 0.165 0.000 1.048 252 I CA -0.267 61.191 61.300 0.264 0.000 1.383 252 I CB 0.716 38.817 38.000 0.167 0.000 1.412 252 I HN 0.481 nan 8.210 nan 0.000 0.531 253 G N 6.709 115.516 108.800 0.013 0.000 2.379 253 G HA2 0.717 4.677 3.960 0.001 0.000 0.327 253 G HA3 0.717 4.677 3.960 0.001 0.000 0.327 253 G C -0.664 174.145 174.900 -0.152 0.000 1.145 253 G CA -0.518 44.456 45.100 -0.209 0.000 0.905 253 G HN 0.504 nan 8.290 nan 0.000 0.466 254 M N 0.652 120.152 119.600 -0.166 0.000 2.618 254 M HA 0.443 4.924 4.480 0.001 0.000 0.281 254 M C 0.104 176.353 176.300 -0.085 0.000 1.267 254 M CA -0.807 54.467 55.300 -0.043 0.000 0.845 254 M CB 2.822 35.472 32.600 0.084 0.000 1.732 254 M HN 0.382 nan 8.290 nan 0.000 0.461 255 R N 1.108 121.594 120.500 -0.023 0.000 2.738 255 R HA 0.267 4.608 4.340 0.001 0.000 0.268 255 R C -0.290 175.976 176.300 -0.057 0.000 1.062 255 R CA -0.520 55.549 56.100 -0.052 0.000 1.158 255 R CB 0.472 30.759 30.300 -0.022 0.000 1.046 255 R HN 0.380 nan 8.270 nan 0.000 0.493 256 K N 2.177 122.539 120.400 -0.064 0.000 2.485 256 K HA -0.100 4.220 4.320 0.001 0.000 0.277 256 K C -0.135 176.430 176.600 -0.059 0.000 0.990 256 K CA 0.731 56.983 56.287 -0.057 0.000 0.994 256 K CB 0.134 32.602 32.500 -0.053 0.000 0.906 256 K HN 0.678 nan 8.250 nan 0.000 0.488 257 D N 0.072 120.438 120.400 -0.056 0.000 2.772 257 D HA -0.169 4.472 4.640 0.001 0.000 0.233 257 D C -0.088 176.142 176.300 -0.117 0.000 1.143 257 D CA 0.851 54.808 54.000 -0.072 0.000 0.700 257 D CB -0.914 39.846 40.800 -0.068 0.000 1.076 257 D HN 0.504 nan 8.370 nan 0.000 0.430 258 S N 0.748 116.378 115.700 -0.115 0.000 2.592 258 S HA 0.347 4.818 4.470 0.001 0.000 0.271 258 S C -0.948 173.476 174.600 -0.293 0.000 1.326 258 S CA -0.838 57.234 58.200 -0.213 0.000 1.024 258 S CB 1.521 64.690 63.200 -0.052 0.000 0.921 258 S HN -0.008 nan 8.310 nan 0.000 0.527 259 P HA 0.153 nan 4.420 nan 0.000 0.249 259 P C 0.368 177.424 177.300 -0.406 0.000 1.229 259 P CA 0.305 63.092 63.100 -0.523 0.000 0.788 259 P CB 0.069 31.361 31.700 -0.681 0.000 1.072 260 W N 0.093 121.373 121.300 -0.034 0.000 2.993 260 W HA 0.295 4.956 4.660 0.001 0.000 0.290 260 W C 1.905 178.423 176.519 -0.001 0.000 1.203 260 W CA -0.285 57.045 57.345 -0.026 0.000 1.582 260 W CB -0.512 28.900 29.460 -0.081 0.000 1.033 260 W HN 0.032 nan 8.180 nan 0.000 0.594 261 K N 1.427 121.934 120.400 0.179 0.000 2.020 261 K HA -0.316 4.005 4.320 0.001 0.000 0.212 261 K C 2.423 179.095 176.600 0.120 0.000 1.050 261 K CA 3.176 59.543 56.287 0.133 0.000 0.929 261 K CB -0.298 32.250 32.500 0.080 0.000 0.714 261 K HN 0.132 nan 8.250 nan 0.000 0.443 262 Q N 1.131 120.986 119.800 0.092 0.000 2.061 262 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 262 Q C 1.780 177.840 176.000 0.100 0.000 0.984 262 Q CA 2.009 57.862 55.803 0.083 0.000 0.846 262 Q CB -0.976 27.796 28.738 0.057 0.000 0.902 262 Q HN 0.486 nan 8.270 nan 0.000 0.421 263 N N 0.042 118.814 118.700 0.120 0.000 2.244 263 N HA -0.069 4.672 4.740 0.001 0.000 0.183 263 N C 1.862 177.452 175.510 0.133 0.000 1.016 263 N CA 1.415 54.541 53.050 0.127 0.000 0.866 263 N CB -0.113 38.468 38.487 0.157 0.000 0.980 263 N HN 0.384 nan 8.380 nan 0.000 0.430 264 V N 0.715 120.722 119.914 0.155 0.000 2.307 264 V HA -0.145 3.975 4.120 0.001 0.000 0.245 264 V C 2.220 178.390 176.094 0.126 0.000 1.045 264 V CA 1.452 63.835 62.300 0.139 0.000 1.024 264 V CB -0.610 31.300 31.823 0.145 0.000 0.651 264 V HN 0.245 nan 8.190 nan 0.000 0.449 265 S N -0.092 115.688 115.700 0.134 0.000 2.399 265 S HA -0.161 4.309 4.470 0.001 0.000 0.231 265 S C 1.847 176.521 174.600 0.125 0.000 1.022 265 S CA 1.492 59.775 58.200 0.139 0.000 0.983 265 S CB -0.361 62.918 63.200 0.132 0.000 0.803 265 S HN 0.416 nan 8.310 nan 0.000 0.480 266 L N 1.364 122.649 121.223 0.103 0.000 2.046 266 L HA -0.009 4.331 4.340 0.001 0.000 0.208 266 L C 2.439 179.352 176.870 0.073 0.000 1.077 266 L CA 1.756 56.647 54.840 0.085 0.000 0.747 266 L CB -0.955 41.148 42.059 0.072 0.000 0.896 266 L HN 0.265 nan 8.230 nan 0.000 0.432 267 S N -0.832 114.903 115.700 0.060 0.000 2.368 267 S HA -0.137 4.334 4.470 0.001 0.000 0.225 267 S C 2.055 176.669 174.600 0.023 0.000 1.030 267 S CA 1.472 59.682 58.200 0.016 0.000 0.999 267 S CB -0.392 62.804 63.200 -0.006 0.000 0.844 267 S HN 0.472 nan 8.310 nan 0.000 0.459 268 I N 1.068 121.681 120.570 0.072 0.000 2.252 268 I HA -0.141 4.030 4.170 0.001 0.000 0.245 268 I C 2.324 178.533 176.117 0.153 0.000 1.102 268 I CA 0.814 62.169 61.300 0.092 0.000 1.385 268 I CB -0.334 37.770 38.000 0.173 0.000 1.064 268 I HN 0.343 nan 8.210 nan 0.000 0.414 269 L N 0.982 122.323 121.223 0.196 0.000 1.994 269 L HA -0.212 4.129 4.340 0.001 0.000 0.208 269 L C 2.438 179.419 176.870 0.185 0.000 1.071 269 L CA 1.965 56.945 54.840 0.234 0.000 0.745 269 L CB -0.702 41.454 42.059 0.162 0.000 0.892 269 L HN 0.025 nan 8.230 nan 0.000 0.431 270 K N -0.394 120.072 120.400 0.109 0.000 2.063 270 K HA -0.096 4.224 4.320 0.001 0.000 0.208 270 K C 2.154 178.806 176.600 0.087 0.000 1.048 270 K CA 1.597 57.930 56.287 0.077 0.000 0.928 270 K CB -0.586 31.929 32.500 0.024 0.000 0.713 270 K HN 0.404 nan 8.250 nan 0.000 0.442 271 S N 0.255 115.993 115.700 0.063 0.000 2.423 271 S HA -0.096 4.375 4.470 0.001 0.000 0.231 271 S C 1.645 176.331 174.600 0.144 0.000 1.014 271 S CA 0.722 58.985 58.200 0.106 0.000 0.965 271 S CB -0.207 63.057 63.200 0.106 0.000 0.785 271 S HN 0.325 nan 8.310 nan 0.000 0.495 272 H N 1.147 120.327 119.070 0.183 0.000 2.470 272 H HA 0.127 4.684 4.556 0.000 0.000 0.289 272 H C 1.869 177.287 175.328 0.150 0.000 1.033 272 H CA 0.898 57.057 56.048 0.185 0.000 1.331 272 H CB 0.116 29.995 29.762 0.196 0.000 1.414 272 H HN 0.559 nan 8.280 nan 0.000 0.545 273 E N 0.679 121.024 120.200 0.241 0.000 2.122 273 E HA -0.088 4.263 4.350 0.001 0.000 0.190 273 E C 1.252 177.931 176.600 0.132 0.000 0.977 273 E CA 0.840 57.338 56.400 0.162 0.000 0.820 273 E CB 0.117 29.891 29.700 0.124 0.000 0.770 273 E HN 0.481 nan 8.360 nan 0.000 0.462 274 N N -0.618 118.161 118.700 0.132 0.000 2.230 274 N HA 0.081 4.821 4.740 0.001 0.000 0.202 274 N C 0.981 176.568 175.510 0.128 0.000 1.119 274 N CA 0.684 53.801 53.050 0.113 0.000 0.851 274 N CB 0.982 39.525 38.487 0.092 0.000 0.990 274 N HN 0.156 nan 8.380 nan 0.000 0.497 275 G N -0.197 108.691 108.800 0.147 0.000 2.175 275 G HA2 -0.367 3.594 3.960 0.001 0.000 0.244 275 G HA3 -0.367 3.594 3.960 0.001 0.000 0.244 275 G C 0.460 175.437 174.900 0.129 0.000 0.982 275 G CA 0.239 45.415 45.100 0.127 0.000 0.641 275 G HN 0.342 nan 8.290 nan 0.000 0.527 276 F N 0.631 120.592 119.950 0.018 0.000 2.102 276 F HA 0.165 4.692 4.527 0.001 0.000 0.298 276 F C 2.554 178.333 175.800 -0.035 0.000 1.105 276 F CA 2.695 60.683 58.000 -0.020 0.000 1.239 276 F CB -0.170 38.804 39.000 -0.044 0.000 0.991 276 F HN 0.206 nan 8.300 nan 0.000 0.474 277 M N 0.486 120.109 119.600 0.037 0.000 2.132 277 M HA -0.151 4.330 4.480 0.001 0.000 0.263 277 M C 2.072 178.385 176.300 0.022 0.000 1.065 277 M CA 1.641 56.925 55.300 -0.025 0.000 1.122 277 M CB -0.549 32.108 32.600 0.095 0.000 1.365 277 M HN 0.165 nan 8.290 nan 0.000 0.411 278 E N -0.067 120.179 120.200 0.077 0.000 2.110 278 E HA -0.229 4.121 4.350 0.001 0.000 0.193 278 E C 1.572 178.185 176.600 0.022 0.000 0.988 278 E CA 1.785 58.243 56.400 0.097 0.000 0.804 278 E CB -0.310 29.453 29.700 0.105 0.000 0.745 278 E HN 0.569 nan 8.360 nan 0.000 0.458 279 D N -0.653 119.699 120.400 -0.080 0.000 2.144 279 D HA -0.118 4.523 4.640 0.001 0.000 0.200 279 D C 1.881 178.062 176.300 -0.199 0.000 0.978 279 D CA 0.973 54.888 54.000 -0.141 0.000 0.833 279 D CB -0.089 40.595 40.800 -0.192 0.000 0.961 279 D HN 0.273 nan 8.370 nan 0.000 0.470 280 L N 0.137 121.169 121.223 -0.318 0.000 2.083 280 L HA -0.129 4.212 4.340 0.001 0.000 0.209 280 L C 1.954 178.905 176.870 0.134 0.000 1.083 280 L CA 1.093 55.773 54.840 -0.266 0.000 0.752 280 L CB -0.420 41.115 42.059 -0.873 0.000 0.899 280 L HN 0.059 nan 8.230 nan 0.000 0.433 281 D N 0.370 120.907 120.400 0.229 0.000 2.117 281 D HA -0.155 4.486 4.640 0.001 0.000 0.197 281 D C 2.132 178.569 176.300 0.229 0.000 0.987 281 D CA 1.187 55.388 54.000 0.333 0.000 0.829 281 D CB 0.005 40.982 40.800 0.295 0.000 0.961 281 D HN 0.264 nan 8.370 nan 0.000 0.460 282 K N -0.271 120.197 120.400 0.114 0.000 2.365 282 K HA 0.001 4.322 4.320 0.001 0.000 0.199 282 K C 1.781 178.369 176.600 -0.020 0.000 1.045 282 K CA 0.754 57.090 56.287 0.083 0.000 0.962 282 K CB 0.217 32.735 32.500 0.031 0.000 0.759 282 K HN 0.043 nan 8.250 nan 0.000 0.469 283 T N -0.860 113.588 114.554 -0.177 0.000 3.010 283 T HA -0.021 4.329 4.350 0.001 0.000 0.252 283 T C 0.959 175.160 174.700 -0.832 0.000 1.047 283 T CA 0.705 62.452 62.100 -0.589 0.000 1.140 283 T CB -0.005 68.387 68.868 -0.793 0.000 0.885 283 T HN 0.371 nan 8.240 nan 0.000 0.464 284 W N -0.005 121.265 121.300 -0.050 0.000 2.940 284 W HA 0.386 5.051 4.660 0.008 0.000 0.297 284 W C 1.624 178.306 176.519 0.271 0.000 1.149 284 W CA -0.323 57.045 57.345 0.039 0.000 1.564 284 W CB 0.454 29.942 29.460 0.047 0.000 1.010 284 W HN -0.051 nan 8.180 nan 0.000 0.578 285 V N -0.421 119.828 119.914 0.559 0.000 2.948 285 V HA 0.230 4.351 4.120 0.001 0.000 0.234 285 V C 0.597 176.995 176.094 0.506 0.000 1.205 285 V CA 0.320 62.924 62.300 0.507 0.000 1.234 285 V CB 0.052 32.061 31.823 0.310 0.000 1.020 285 V HN -0.231 nan 8.190 nan 0.000 0.491 286 R N 0.437 121.181 120.500 0.406 0.000 2.312 286 R HA 0.433 4.773 4.340 0.001 0.000 0.310 286 R C -0.477 175.991 176.300 0.279 0.000 1.064 286 R CA -0.111 56.131 56.100 0.237 0.000 0.983 286 R CB 0.689 31.094 30.300 0.175 0.000 1.139 286 R HN 0.722 nan 8.270 nan 0.000 0.536 287 Y N -0.519 119.843 120.300 0.104 0.000 2.673 287 Y HA 0.183 4.732 4.550 -0.002 0.000 0.289 287 Y C -0.333 175.595 175.900 0.046 0.000 0.975 287 Y CA -0.692 57.442 58.100 0.057 0.000 1.163 287 Y CB 0.573 39.051 38.460 0.030 0.000 1.425 287 Y HN 0.351 nan 8.280 nan 0.000 0.588 288 Q N -0.323 119.293 119.800 -0.306 0.000 2.575 288 Q HA 0.446 4.787 4.340 0.001 0.000 0.290 288 Q C -1.345 174.546 176.000 -0.183 0.000 0.963 288 Q CA -1.115 54.582 55.803 -0.177 0.000 0.783 288 Q CB 2.006 30.662 28.738 -0.136 0.000 1.467 288 Q HN -0.030 nan 8.270 nan 0.000 0.402 289 E N 0.644 120.785 120.200 -0.099 0.000 2.342 289 E HA 0.262 4.613 4.350 0.001 0.000 0.257 289 E C 0.123 176.663 176.600 -0.099 0.000 1.150 289 E CA -0.342 56.006 56.400 -0.086 0.000 0.926 289 E CB 0.812 30.485 29.700 -0.046 0.000 1.074 289 E HN 0.813 nan 8.360 nan 0.000 0.449 290 c N -0.834 117.714 118.600 -0.088 0.000 2.676 290 c HA 0.670 5.241 4.570 0.001 0.000 0.416 290 c C 0.477 174.535 174.090 -0.053 0.000 1.299 290 c CA 0.250 56.527 56.329 -0.087 0.000 2.048 290 c CB -1.003 41.462 42.510 -0.075 0.000 2.713 290 c HN 0.814 nan 8.230 nan 0.000 0.624 291 D N 0.000 120.373 120.400 -0.044 0.000 6.856 291 D HA 0.000 4.641 4.640 0.001 0.000 0.175 291 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 291 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683