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 1j3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMEQVCDVFD IYAICACCKV ESKNEGKKNE VFNNYTFRGL GNKGVLPWKC DATA SEQUENCE ISLDMKYFRA VTTYVNESKY EKLKYKRCKY LXXXXXXXXX XXPNSKKLQN DATA SEQUENCE VVVMGRTNWE SIPKKFKPLS NRINVILSRT LKKEDFDEDV YIINKVEDLI DATA SEQUENCE VLLGKLNYYK CFILGGSVVY QEFLEKKLIK KIYFTRINST YECDVFFPEI DATA SEQUENCE NENEYQIISV SDVYTSNNTT LDFIIYKKTN NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 M N 1.660 121.284 119.600 0.040 0.000 2.756 2 M HA 0.380 4.863 4.480 0.004 0.000 0.320 2 M C -0.227 176.075 176.300 0.004 0.000 1.245 2 M CA 0.377 55.687 55.300 0.016 0.000 0.972 2 M CB -0.164 32.442 32.600 0.010 0.000 1.327 2 M HN 0.466 nan 8.290 nan 0.000 0.505 3 E N 0.065 120.275 120.200 0.017 0.000 2.376 3 E HA 0.343 4.696 4.350 0.004 0.000 0.236 3 E C -0.621 175.893 176.600 -0.143 0.000 0.962 3 E CA -0.544 55.827 56.400 -0.049 0.000 0.768 3 E CB 1.028 30.815 29.700 0.145 0.000 1.236 3 E HN -0.054 nan 8.360 nan 0.000 0.431 4 Q N 2.322 122.033 119.800 -0.148 0.000 2.295 4 Q HA 0.102 4.445 4.340 0.004 0.000 0.259 4 Q C 1.370 177.250 176.000 -0.200 0.000 0.976 4 Q CA -0.234 55.495 55.803 -0.124 0.000 0.923 4 Q CB 1.786 30.491 28.738 -0.054 0.000 1.185 4 Q HN 0.518 nan 8.270 nan 0.000 0.410 5 V N 2.907 122.754 119.914 -0.113 0.000 2.236 5 V HA -0.443 3.679 4.120 0.004 0.000 0.255 5 V C 2.211 178.333 176.094 0.047 0.000 1.068 5 V CA 2.616 64.930 62.300 0.023 0.000 1.044 5 V CB -1.466 30.479 31.823 0.204 0.000 0.653 5 V HN 1.026 nan 8.190 nan 0.000 0.448 6 C N 0.019 119.346 119.300 0.045 0.000 2.403 6 C HA -0.179 4.284 4.460 0.004 0.000 0.279 6 C C 2.169 177.096 174.990 -0.105 0.000 1.269 6 C CA 1.024 60.046 59.018 0.007 0.000 1.774 6 C CB -1.441 26.320 27.740 0.035 0.000 1.993 6 C HN 0.638 nan 8.230 nan 0.000 0.496 7 D N 0.788 121.107 120.400 -0.134 0.000 2.289 7 D HA 0.029 4.671 4.640 0.004 0.000 0.207 7 D C 2.365 178.509 176.300 -0.260 0.000 0.966 7 D CA 0.973 54.875 54.000 -0.163 0.000 0.868 7 D CB 0.151 40.872 40.800 -0.131 0.000 0.943 7 D HN 0.517 nan 8.370 nan 0.000 0.514 8 V N 0.244 119.919 119.914 -0.399 0.000 2.374 8 V HA -0.100 4.023 4.120 0.004 0.000 0.241 8 V C 1.535 177.244 176.094 -0.642 0.000 1.034 8 V CA 1.034 62.946 62.300 -0.648 0.000 1.037 8 V CB -0.328 30.815 31.823 -1.133 0.000 0.682 8 V HN 0.029 nan 8.190 nan 0.000 0.463 9 F N -0.122 119.755 119.950 -0.122 0.000 2.732 9 F HA 0.269 4.799 4.527 0.004 0.000 0.303 9 F C 0.667 176.414 175.800 -0.087 0.000 1.110 9 F CA -0.608 57.389 58.000 -0.005 0.000 1.355 9 F CB -0.672 38.387 39.000 0.098 0.000 1.081 9 F HN 0.152 nan 8.300 nan 0.000 0.565 10 D N 2.109 122.416 120.400 -0.154 0.000 2.890 10 D HA -0.223 4.420 4.640 0.004 0.000 0.226 10 D C -0.106 175.821 176.300 -0.622 0.000 1.207 10 D CA 0.625 54.361 54.000 -0.439 0.000 0.764 10 D CB -0.795 39.784 40.800 -0.369 0.000 0.948 10 D HN 0.282 nan 8.370 nan 0.000 0.404 11 I N 1.407 121.710 120.570 -0.446 0.000 2.312 11 I HA 0.187 4.360 4.170 0.004 0.000 0.291 11 I C 0.253 176.147 176.117 -0.372 0.000 1.031 11 I CA -0.348 60.768 61.300 -0.306 0.000 1.293 11 I CB 0.393 38.367 38.000 -0.043 0.000 1.403 11 I HN -0.026 nan 8.210 nan 0.000 0.484 12 Y N 4.331 124.638 120.300 0.012 0.000 2.562 12 Y HA 0.757 5.310 4.550 0.004 0.000 0.343 12 Y C 0.212 176.305 175.900 0.321 0.000 1.025 12 Y CA -1.239 56.985 58.100 0.207 0.000 1.082 12 Y CB 1.812 40.439 38.460 0.278 0.000 1.264 12 Y HN 0.537 nan 8.280 nan 0.000 0.478 13 A N 2.274 125.467 122.820 0.622 0.000 2.355 13 A HA 0.802 5.124 4.320 0.004 0.000 0.317 13 A C -1.451 176.496 177.584 0.604 0.000 1.094 13 A CA -0.717 51.653 52.037 0.554 0.000 0.764 13 A CB 0.902 20.185 19.000 0.472 0.000 1.230 13 A HN 0.771 nan 8.150 nan 0.000 0.448 14 I N 2.713 123.618 120.570 0.558 0.000 2.499 14 I HA 0.617 4.790 4.170 0.004 0.000 0.288 14 I C -0.459 175.884 176.117 0.378 0.000 1.048 14 I CA -0.384 61.193 61.300 0.462 0.000 1.062 14 I CB 1.272 39.482 38.000 0.350 0.000 1.238 14 I HN 1.061 nan 8.210 nan 0.000 0.426 15 C N 4.519 123.913 119.300 0.158 0.000 3.335 15 C HA 1.021 5.484 4.460 0.004 0.000 0.356 15 C C -0.789 174.092 174.990 -0.181 0.000 1.570 15 C CA -0.394 58.614 59.018 -0.018 0.000 1.271 15 C CB 1.150 28.706 27.740 -0.308 0.000 1.873 15 C HN 0.996 nan 8.230 nan 0.000 0.439 16 A N -0.050 122.647 122.820 -0.206 0.000 2.429 16 A HA 0.758 5.080 4.320 0.004 0.000 0.289 16 A C -0.944 176.561 177.584 -0.131 0.000 1.043 16 A CA -0.229 51.690 52.037 -0.197 0.000 0.722 16 A CB 0.586 19.605 19.000 0.030 0.000 1.243 16 A HN 1.302 nan 8.150 nan 0.000 0.415 17 C N 2.004 121.140 119.300 -0.273 0.000 2.455 17 C HA 0.774 5.237 4.460 0.004 0.000 0.320 17 C C 0.846 175.980 174.990 0.239 0.000 1.226 17 C CA -0.915 58.128 59.018 0.042 0.000 1.569 17 C CB 0.048 27.828 27.740 0.068 0.000 2.200 17 C HN 1.084 nan 8.230 nan 0.000 0.491 18 C N 1.806 121.305 119.300 0.331 0.000 2.484 18 C HA 0.727 5.190 4.460 0.004 0.000 0.409 18 C C -0.166 175.017 174.990 0.321 0.000 1.434 18 C CA -0.962 58.273 59.018 0.362 0.000 1.913 18 C CB 0.176 28.193 27.740 0.461 0.000 2.028 18 C HN 0.873 nan 8.230 nan 0.000 0.516 19 K N 0.578 121.119 120.400 0.234 0.000 2.098 19 K HA 0.621 4.944 4.320 0.004 0.000 0.261 19 K C -0.436 176.251 176.600 0.145 0.000 0.987 19 K CA -0.414 55.902 56.287 0.049 0.000 0.916 19 K CB 1.582 34.042 32.500 -0.067 0.000 1.039 19 K HN 0.757 nan 8.250 nan 0.000 0.455 20 V N -1.323 118.653 119.914 0.103 0.000 2.628 20 V HA 0.338 4.460 4.120 0.004 0.000 0.306 20 V C -0.315 175.834 176.094 0.092 0.000 1.045 20 V CA -1.028 61.366 62.300 0.155 0.000 0.905 20 V CB 1.475 33.453 31.823 0.258 0.000 0.997 20 V HN 0.706 nan 8.190 nan 0.000 0.436 21 E N 2.604 122.862 120.200 0.095 0.000 2.529 21 E HA 0.044 4.396 4.350 0.004 0.000 0.259 21 E C 1.046 177.671 176.600 0.043 0.000 0.966 21 E CA 0.633 57.066 56.400 0.055 0.000 0.937 21 E CB 0.707 30.440 29.700 0.056 0.000 0.923 21 E HN 0.973 nan 8.360 nan 0.000 0.468 22 S N 3.045 118.754 115.700 0.016 0.000 2.584 22 S HA -0.118 4.354 4.470 0.004 0.000 0.240 22 S C 0.581 175.184 174.600 0.006 0.000 0.975 22 S CA 0.139 58.339 58.200 -0.001 0.000 0.949 22 S CB -0.051 63.137 63.200 -0.020 0.000 0.761 22 S HN 0.531 nan 8.310 nan 0.000 0.536 23 K N 0.222 120.635 120.400 0.021 0.000 3.446 23 K HA -0.181 4.142 4.320 0.004 0.000 0.312 23 K C 0.178 176.786 176.600 0.013 0.000 1.329 23 K CA 0.907 57.207 56.287 0.023 0.000 0.935 23 K CB -2.412 30.099 32.500 0.019 0.000 1.281 23 K HN 0.499 nan 8.250 nan 0.000 0.457 24 N N -0.850 117.854 118.700 0.007 0.000 2.857 24 N HA -0.218 4.524 4.740 0.004 0.000 0.242 24 N C 0.027 175.536 175.510 -0.001 0.000 0.983 24 N CA 1.714 54.766 53.050 0.003 0.000 0.934 24 N CB -0.679 37.812 38.487 0.007 0.000 1.115 24 N HN 0.471 nan 8.380 nan 0.000 0.593 25 E N 0.651 120.849 120.200 -0.003 0.000 3.269 25 E HA 0.467 4.820 4.350 0.004 0.000 0.221 25 E C 0.362 176.954 176.600 -0.013 0.000 1.113 25 E CA -0.189 56.208 56.400 -0.006 0.000 1.385 25 E CB -0.217 29.481 29.700 -0.002 0.000 1.345 25 E HN 0.376 nan 8.360 nan 0.000 0.435 26 G N 0.584 109.373 108.800 -0.019 0.000 2.521 26 G HA2 0.435 4.398 3.960 0.004 0.000 0.323 26 G HA3 0.435 4.398 3.960 0.004 0.000 0.323 26 G C -0.058 174.825 174.900 -0.029 0.000 1.211 26 G CA -0.550 44.532 45.100 -0.030 0.000 0.979 26 G HN 0.109 nan 8.290 nan 0.000 0.490 27 K N -0.525 119.854 120.400 -0.036 0.000 2.731 27 K HA 0.319 4.641 4.320 0.004 0.000 0.284 27 K C 1.928 178.508 176.600 -0.033 0.000 1.027 27 K CA -0.261 56.007 56.287 -0.031 0.000 1.040 27 K CB 0.204 32.684 32.500 -0.032 0.000 1.334 27 K HN 0.406 nan 8.250 nan 0.000 0.498 28 K N 0.279 120.662 120.400 -0.029 0.000 1.980 28 K HA -0.217 4.105 4.320 0.004 0.000 0.223 28 K C 0.436 177.018 176.600 -0.030 0.000 1.052 28 K CA 2.080 58.352 56.287 -0.025 0.000 0.974 28 K CB -0.432 32.056 32.500 -0.020 0.000 0.734 28 K HN 0.443 nan 8.250 nan 0.000 0.447 29 N N 0.699 119.376 118.700 -0.038 0.000 2.504 29 N HA 0.043 4.785 4.740 0.004 0.000 0.280 29 N C -1.703 173.758 175.510 -0.082 0.000 1.052 29 N CA -0.512 52.512 53.050 -0.043 0.000 0.887 29 N CB 1.301 39.776 38.487 -0.020 0.000 1.323 29 N HN 0.241 nan 8.380 nan 0.000 0.509 30 E N 1.980 122.100 120.200 -0.132 0.000 2.534 30 E HA 0.062 4.414 4.350 0.004 0.000 0.264 30 E C -0.842 175.521 176.600 -0.395 0.000 0.981 30 E CA 0.137 56.363 56.400 -0.290 0.000 0.948 30 E CB 0.533 29.985 29.700 -0.415 0.000 0.934 30 E HN 0.375 nan 8.360 nan 0.000 0.459 31 V N 4.707 124.337 119.914 -0.473 0.000 2.715 31 V HA 0.482 4.604 4.120 0.004 0.000 0.310 31 V C -0.623 175.117 176.094 -0.590 0.000 1.054 31 V CA -0.600 61.484 62.300 -0.360 0.000 0.928 31 V CB 1.255 32.987 31.823 -0.151 0.000 1.007 31 V HN 0.524 nan 8.190 nan 0.000 0.437 32 F N 2.381 122.334 119.950 0.005 0.000 2.579 32 F HA 0.767 5.294 4.527 -0.000 0.000 0.324 32 F C 0.147 175.968 175.800 0.034 0.000 1.058 32 F CA -0.574 57.428 58.000 0.003 0.000 0.944 32 F CB 2.216 41.212 39.000 -0.006 0.000 1.245 32 F HN 0.751 nan 8.300 nan 0.000 0.477 33 N N -1.441 117.412 118.700 0.256 0.000 3.227 33 N HA 0.220 4.963 4.740 0.004 0.000 0.241 33 N C -0.489 175.159 175.510 0.230 0.000 1.480 33 N CA -0.827 52.344 53.050 0.201 0.000 0.886 33 N CB 0.322 38.904 38.487 0.159 0.000 1.406 33 N HN 0.242 nan 8.380 nan 0.000 0.514 34 N N -0.878 117.951 118.700 0.214 0.000 2.192 34 N HA -0.189 4.554 4.740 0.004 0.000 0.188 34 N C 0.684 176.362 175.510 0.281 0.000 1.013 34 N CA 1.188 54.375 53.050 0.228 0.000 0.863 34 N CB -0.462 38.131 38.487 0.178 0.000 0.990 34 N HN 0.547 nan 8.380 nan 0.000 0.430 35 Y N 2.109 122.490 120.300 0.134 0.000 2.574 35 Y HA -0.077 4.475 4.550 0.002 0.000 0.294 35 Y C 2.009 177.985 175.900 0.126 0.000 1.142 35 Y CA 0.804 58.986 58.100 0.136 0.000 1.314 35 Y CB -0.429 38.086 38.460 0.092 0.000 0.991 35 Y HN -0.005 nan 8.280 nan 0.000 0.555 36 T N -0.042 114.540 114.554 0.047 0.000 2.833 36 T HA -0.158 4.195 4.350 0.004 0.000 0.269 36 T C 0.131 174.634 174.700 -0.328 0.000 1.054 36 T CA 1.044 63.044 62.100 -0.167 0.000 1.135 36 T CB -0.446 68.308 68.868 -0.190 0.000 0.869 36 T HN 0.081 nan 8.240 nan 0.000 0.466 37 F N 2.397 122.400 119.950 0.088 0.000 2.351 37 F HA 0.376 4.906 4.527 0.004 0.000 0.362 37 F C 1.360 177.300 175.800 0.233 0.000 1.131 37 F CA -0.871 57.232 58.000 0.172 0.000 1.187 37 F CB 0.376 39.520 39.000 0.241 0.000 1.434 37 F HN 0.035 nan 8.300 nan 0.000 0.553 38 R N 0.347 120.991 120.500 0.240 0.000 2.555 38 R HA 0.294 4.637 4.340 0.004 0.000 0.312 38 R C 0.682 177.187 176.300 0.343 0.000 0.938 38 R CA -0.213 56.047 56.100 0.268 0.000 1.112 38 R CB 0.120 30.401 30.300 -0.031 0.000 1.535 38 R HN 0.560 nan 8.270 nan 0.000 0.525 39 G N 1.529 110.507 108.800 0.296 0.000 2.343 39 G HA2 0.285 4.247 3.960 0.004 0.000 0.254 39 G HA3 0.285 4.247 3.960 0.004 0.000 0.254 39 G C 0.297 175.276 174.900 0.132 0.000 1.277 39 G CA -0.370 44.843 45.100 0.189 0.000 0.909 39 G HN 0.117 nan 8.290 nan 0.000 0.502 40 L N 2.151 123.356 121.223 -0.030 0.000 2.433 40 L HA 0.412 4.755 4.340 0.004 0.000 0.200 40 L C 1.402 178.168 176.870 -0.173 0.000 1.059 40 L CA 0.728 55.565 54.840 -0.005 0.000 0.835 40 L CB 0.335 42.448 42.059 0.091 0.000 1.076 40 L HN 0.691 nan 8.230 nan 0.000 0.481 41 G N -0.909 107.739 108.800 -0.252 0.000 2.649 41 G HA2 0.369 4.332 3.960 0.004 0.000 0.290 41 G HA3 0.369 4.332 3.960 0.004 0.000 0.290 41 G C -2.063 172.678 174.900 -0.265 0.000 1.426 41 G CA -0.364 44.562 45.100 -0.289 0.000 0.794 41 G HN -0.057 nan 8.290 nan 0.000 0.483 42 N N -0.309 118.256 118.700 -0.224 0.000 2.500 42 N HA 0.365 5.108 4.740 0.004 0.000 0.291 42 N C -0.465 174.974 175.510 -0.118 0.000 1.092 42 N CA -0.634 52.324 53.050 -0.153 0.000 0.890 42 N CB 1.092 39.509 38.487 -0.117 0.000 1.466 42 N HN 0.634 nan 8.380 nan 0.000 0.507 43 K N 2.694 123.044 120.400 -0.084 0.000 3.451 43 K HA -0.212 4.111 4.320 0.004 0.000 0.273 43 K C 0.756 177.315 176.600 -0.068 0.000 0.944 43 K CA 0.817 57.068 56.287 -0.059 0.000 0.734 43 K CB -1.650 30.824 32.500 -0.043 0.000 1.437 43 K HN 1.028 nan 8.250 nan 0.000 0.454 44 G N -1.739 107.017 108.800 -0.074 0.000 2.212 44 G HA2 -0.361 3.602 3.960 0.004 0.000 0.266 44 G HA3 -0.361 3.602 3.960 0.004 0.000 0.266 44 G C 0.288 175.125 174.900 -0.105 0.000 0.978 44 G CA 0.472 45.529 45.100 -0.072 0.000 0.632 44 G HN 0.960 nan 8.290 nan 0.000 0.537 45 V N -2.711 117.115 119.914 -0.146 0.000 3.145 45 V HA 0.845 4.968 4.120 0.004 0.000 0.311 45 V C 0.833 176.736 176.094 -0.319 0.000 1.238 45 V CA -1.720 60.459 62.300 -0.202 0.000 1.066 45 V CB 1.576 33.292 31.823 -0.178 0.000 1.144 45 V HN 0.305 nan 8.190 nan 0.000 0.465 46 L N 1.140 122.087 121.223 -0.459 0.000 2.380 46 L HA 0.319 4.662 4.340 0.004 0.000 0.273 46 L C -1.520 174.833 176.870 -0.861 0.000 1.138 46 L CA -1.239 53.094 54.840 -0.844 0.000 0.832 46 L CB 1.079 42.461 42.059 -1.128 0.000 1.124 46 L HN 0.507 nan 8.230 nan 0.000 0.454 47 P HA -0.147 nan 4.420 nan 0.000 0.217 47 P C -0.706 176.351 177.300 -0.404 0.000 1.148 47 P CA 1.072 63.889 63.100 -0.472 0.000 0.828 47 P CB 0.061 31.615 31.700 -0.243 0.000 0.783 48 W N -2.225 118.782 121.300 -0.488 0.000 2.578 48 W HA 0.535 5.198 4.660 0.004 0.000 0.353 48 W C 1.188 177.598 176.519 -0.182 0.000 1.088 48 W CA -0.990 56.056 57.345 -0.499 0.000 1.235 48 W CB 0.204 29.160 29.460 -0.840 0.000 1.362 48 W HN -0.481 nan 8.180 nan 0.000 0.592 49 K N 0.814 121.324 120.400 0.183 0.000 1.965 49 K HA -0.094 4.228 4.320 0.004 0.000 0.214 49 K C -0.155 176.537 176.600 0.153 0.000 1.046 49 K CA 1.453 57.810 56.287 0.118 0.000 0.944 49 K CB -0.415 32.164 32.500 0.131 0.000 0.726 49 K HN 0.581 nan 8.250 nan 0.000 0.441 50 C N 0.382 119.830 119.300 0.248 0.000 3.050 50 C HA 0.455 4.918 4.460 0.004 0.000 0.416 50 C C -1.444 173.634 174.990 0.147 0.000 0.994 50 C CA -0.893 58.249 59.018 0.206 0.000 1.222 50 C CB -0.173 27.629 27.740 0.103 0.000 1.612 50 C HN 0.340 nan 8.230 nan 0.000 0.550 51 I N 6.635 127.271 120.570 0.111 0.000 2.555 51 I HA 0.209 4.382 4.170 0.004 0.000 0.275 51 I C 1.492 177.607 176.117 -0.004 0.000 1.082 51 I CA -0.017 61.258 61.300 -0.042 0.000 1.167 51 I CB 1.506 39.332 38.000 -0.290 0.000 1.312 51 I HN 0.845 nan 8.210 nan 0.000 0.493 52 S N 4.492 120.197 115.700 0.008 0.000 2.387 52 S HA -0.232 4.240 4.470 0.004 0.000 0.230 52 S C 1.779 176.383 174.600 0.008 0.000 1.035 52 S CA 0.957 59.162 58.200 0.008 0.000 1.014 52 S CB -0.222 62.982 63.200 0.006 0.000 0.836 52 S HN 0.611 nan 8.310 nan 0.000 0.466 53 L N 2.549 123.770 121.223 -0.004 0.000 2.046 53 L HA -0.060 4.282 4.340 0.004 0.000 0.208 53 L C 2.168 179.094 176.870 0.094 0.000 1.077 53 L CA 2.363 57.206 54.840 0.004 0.000 0.747 53 L CB -0.898 41.137 42.059 -0.039 0.000 0.896 53 L HN 0.384 nan 8.230 nan 0.000 0.432 54 D N -1.719 118.740 120.400 0.099 0.000 2.178 54 D HA -0.217 4.426 4.640 0.004 0.000 0.202 54 D C 2.077 178.507 176.300 0.217 0.000 0.974 54 D CA 1.046 55.173 54.000 0.212 0.000 0.841 54 D CB 0.122 40.956 40.800 0.057 0.000 0.953 54 D HN 0.177 nan 8.370 nan 0.000 0.478 55 M N 0.432 120.103 119.600 0.118 0.000 2.086 55 M HA -0.098 4.384 4.480 0.004 0.000 0.261 55 M C 2.189 178.556 176.300 0.111 0.000 1.067 55 M CA 1.303 56.664 55.300 0.102 0.000 1.116 55 M CB -0.933 31.674 32.600 0.012 0.000 1.348 55 M HN 0.110 nan 8.290 nan 0.000 0.407 56 K N -0.913 119.519 120.400 0.052 0.000 2.103 56 K HA -0.235 4.088 4.320 0.004 0.000 0.207 56 K C 2.107 178.698 176.600 -0.015 0.000 1.048 56 K CA 1.443 57.730 56.287 -0.000 0.000 0.930 56 K CB -0.255 32.232 32.500 -0.022 0.000 0.716 56 K HN 0.242 nan 8.250 nan 0.000 0.444 57 Y N 0.536 120.759 120.300 -0.129 0.000 2.133 57 Y HA -0.245 4.308 4.550 0.005 0.000 0.287 57 Y C 2.009 177.798 175.900 -0.185 0.000 1.134 57 Y CA 1.883 59.825 58.100 -0.265 0.000 1.133 57 Y CB -0.726 37.457 38.460 -0.462 0.000 0.987 57 Y HN 0.128 nan 8.280 nan 0.000 0.502 58 F N 1.264 121.152 119.950 -0.104 0.000 2.091 58 F HA -0.277 4.252 4.527 0.004 0.000 0.299 58 F C 2.665 178.291 175.800 -0.291 0.000 1.103 58 F CA 2.460 60.343 58.000 -0.195 0.000 1.228 58 F CB -0.697 38.283 39.000 -0.034 0.000 0.984 58 F HN 0.036 nan 8.300 nan 0.000 0.477 59 R N 0.470 120.791 120.500 -0.299 0.000 2.080 59 R HA -0.167 4.176 4.340 0.004 0.000 0.236 59 R C 2.446 178.502 176.300 -0.407 0.000 1.137 59 R CA 1.586 57.457 56.100 -0.380 0.000 0.943 59 R CB -0.904 29.308 30.300 -0.146 0.000 0.846 59 R HN 0.401 nan 8.270 nan 0.000 0.431 60 A N 0.317 122.931 122.820 -0.344 0.000 1.917 60 A HA -0.156 4.166 4.320 0.004 0.000 0.219 60 A C 2.298 179.630 177.584 -0.420 0.000 1.182 60 A CA 1.986 53.827 52.037 -0.327 0.000 0.633 60 A CB -0.670 18.142 19.000 -0.313 0.000 0.819 60 A HN 0.277 nan 8.150 nan 0.000 0.448 61 V N 0.332 119.836 119.914 -0.683 0.000 2.453 61 V HA -0.186 3.936 4.120 0.004 0.000 0.247 61 V C 2.864 178.454 176.094 -0.840 0.000 1.048 61 V CA 2.280 64.105 62.300 -0.793 0.000 1.049 61 V CB -1.276 29.866 31.823 -1.136 0.000 0.672 61 V HN 0.843 nan 8.190 nan 0.000 0.457 62 T N -2.037 111.952 114.554 -0.942 0.000 3.055 62 T HA -0.102 4.251 4.350 0.004 0.000 0.265 62 T C 1.531 176.073 174.700 -0.263 0.000 1.111 62 T CA 1.396 63.011 62.100 -0.808 0.000 1.118 62 T CB -0.352 67.978 68.868 -0.897 0.000 0.909 62 T HN 0.600 nan 8.240 nan 0.000 0.501 63 T N -2.190 112.225 114.554 -0.231 0.000 3.054 63 T HA 0.257 4.609 4.350 0.004 0.000 0.255 63 T C 0.122 174.803 174.700 -0.033 0.000 1.035 63 T CA -0.791 61.253 62.100 -0.092 0.000 0.941 63 T CB -0.615 68.187 68.868 -0.109 0.000 1.026 63 T HN 0.425 nan 8.240 nan 0.000 0.533 64 Y N 2.014 122.244 120.300 -0.117 0.000 2.319 64 Y HA 0.553 5.106 4.550 0.005 0.000 0.328 64 Y C -0.833 175.019 175.900 -0.079 0.000 1.133 64 Y CA -0.925 57.113 58.100 -0.103 0.000 1.265 64 Y CB 0.813 39.203 38.460 -0.116 0.000 1.218 64 Y HN 0.027 nan 8.280 nan 0.000 0.508 65 V N 6.024 125.208 119.914 -1.216 0.000 2.971 65 V HA 0.289 4.411 4.120 0.004 0.000 0.309 65 V C -1.117 174.049 176.094 -1.547 0.000 1.130 65 V CA -1.300 60.153 62.300 -1.412 0.000 0.964 65 V CB 2.162 33.509 31.823 -0.793 0.000 1.029 65 V HN 0.805 nan 8.190 nan 0.000 0.427 66 N N 2.121 119.904 118.700 -1.528 0.000 2.626 66 N HA 0.275 5.018 4.740 0.004 0.000 0.249 66 N C 0.777 176.065 175.510 -0.370 0.000 1.021 66 N CA -0.273 52.393 53.050 -0.640 0.000 0.886 66 N CB 1.611 39.995 38.487 -0.171 0.000 1.149 66 N HN 0.770 nan 8.380 nan 0.000 0.517 67 E N 0.544 120.583 120.200 -0.268 0.000 2.118 67 E HA -0.174 4.178 4.350 0.004 0.000 0.195 67 E C 1.236 177.856 176.600 0.033 0.000 0.992 67 E CA 1.436 57.778 56.400 -0.098 0.000 0.804 67 E CB 0.096 29.736 29.700 -0.101 0.000 0.741 67 E HN 0.677 nan 8.360 nan 0.000 0.458 68 S N 0.335 116.044 115.700 0.016 0.000 2.603 68 S HA -0.012 4.461 4.470 0.004 0.000 0.229 68 S C 1.348 175.997 174.600 0.082 0.000 0.972 68 S CA 0.569 58.797 58.200 0.046 0.000 0.935 68 S CB 0.034 63.251 63.200 0.028 0.000 0.769 68 S HN 0.141 nan 8.310 nan 0.000 0.536 69 K N -1.194 119.293 120.400 0.144 0.000 2.412 69 K HA 0.225 4.548 4.320 0.004 0.000 0.202 69 K C 1.130 177.866 176.600 0.227 0.000 1.102 69 K CA -0.110 56.289 56.287 0.188 0.000 1.027 69 K CB -0.069 32.597 32.500 0.277 0.000 0.931 69 K HN 0.300 nan 8.250 nan 0.000 0.557 70 Y N 2.758 123.141 120.300 0.139 0.000 2.114 70 Y HA -0.254 4.298 4.550 0.004 0.000 0.284 70 Y C 2.239 178.168 175.900 0.047 0.000 1.143 70 Y CA 1.857 60.024 58.100 0.112 0.000 1.135 70 Y CB -0.095 38.418 38.460 0.089 0.000 0.980 70 Y HN -0.024 nan 8.280 nan 0.000 0.499 71 E N 0.885 121.027 120.200 -0.097 0.000 2.086 71 E HA -0.293 4.060 4.350 0.004 0.000 0.200 71 E C 2.263 178.758 176.600 -0.175 0.000 1.012 71 E CA 2.071 58.358 56.400 -0.187 0.000 0.812 71 E CB -0.424 29.244 29.700 -0.053 0.000 0.743 71 E HN 0.508 nan 8.360 nan 0.000 0.453 72 K N -0.323 120.014 120.400 -0.105 0.000 2.103 72 K HA -0.136 4.186 4.320 0.004 0.000 0.207 72 K C 2.100 178.674 176.600 -0.043 0.000 1.048 72 K CA 1.379 57.631 56.287 -0.058 0.000 0.930 72 K CB -0.156 32.322 32.500 -0.036 0.000 0.716 72 K HN 0.204 nan 8.250 nan 0.000 0.444 73 L N 0.489 121.618 121.223 -0.157 0.000 2.179 73 L HA -0.088 4.255 4.340 0.004 0.000 0.208 73 L C 2.616 179.309 176.870 -0.296 0.000 1.096 73 L CA 0.849 55.559 54.840 -0.218 0.000 0.779 73 L CB -0.328 41.587 42.059 -0.240 0.000 0.922 73 L HN 0.200 nan 8.230 nan 0.000 0.443 74 K N 0.090 120.210 120.400 -0.466 0.000 1.985 74 K HA -0.270 4.053 4.320 0.004 0.000 0.210 74 K C 2.327 178.842 176.600 -0.142 0.000 1.047 74 K CA 1.734 57.775 56.287 -0.410 0.000 0.932 74 K CB -0.355 31.829 32.500 -0.526 0.000 0.716 74 K HN 0.089 nan 8.250 nan 0.000 0.439 75 Y N 1.901 122.073 120.300 -0.213 0.000 2.228 75 Y HA -0.308 4.245 4.550 0.004 0.000 0.285 75 Y C 2.186 178.021 175.900 -0.109 0.000 1.178 75 Y CA 2.171 60.194 58.100 -0.128 0.000 1.202 75 Y CB -0.035 38.359 38.460 -0.110 0.000 0.974 75 Y HN 0.076 nan 8.280 nan 0.000 0.527 76 K N -0.180 120.161 120.400 -0.098 0.000 2.067 76 K HA -0.101 4.221 4.320 0.004 0.000 0.203 76 K C 2.245 178.738 176.600 -0.179 0.000 1.048 76 K CA 0.935 57.118 56.287 -0.172 0.000 0.954 76 K CB -0.049 32.367 32.500 -0.140 0.000 0.737 76 K HN 0.267 nan 8.250 nan 0.000 0.444 77 R N 0.176 120.569 120.500 -0.178 0.000 2.070 77 R HA -0.099 4.244 4.340 0.004 0.000 0.233 77 R C 2.607 178.900 176.300 -0.011 0.000 1.137 77 R CA 1.746 57.764 56.100 -0.138 0.000 0.945 77 R CB -0.649 29.593 30.300 -0.096 0.000 0.845 77 R HN 0.270 nan 8.270 nan 0.000 0.430 78 C N 0.855 120.137 119.300 -0.031 0.000 2.413 78 C HA -0.122 4.341 4.460 0.004 0.000 0.278 78 C C 2.554 177.507 174.990 -0.062 0.000 1.224 78 C CA 0.659 59.664 59.018 -0.021 0.000 1.732 78 C CB -0.707 27.016 27.740 -0.029 0.000 2.050 78 C HN 0.504 nan 8.230 nan 0.000 0.463 79 K N -0.621 119.704 120.400 -0.125 0.000 2.077 79 K HA -0.273 4.050 4.320 0.004 0.000 0.213 79 K C 1.976 178.519 176.600 -0.095 0.000 1.051 79 K CA 2.355 58.549 56.287 -0.155 0.000 0.929 79 K CB -0.437 31.895 32.500 -0.281 0.000 0.715 79 K HN 0.686 nan 8.250 nan 0.000 0.451 80 Y N 1.014 121.218 120.300 -0.159 0.000 2.109 80 Y HA -0.116 4.437 4.550 0.005 0.000 0.281 80 Y C 1.020 176.884 175.900 -0.060 0.000 1.113 80 Y CA 0.734 58.758 58.100 -0.127 0.000 1.098 80 Y CB -0.739 37.606 38.460 -0.191 0.000 0.996 80 Y HN 0.084 nan 8.280 nan 0.000 0.485 94 N N 2.272 120.987 118.700 0.026 0.000 2.022 94 N HA -0.050 4.692 4.740 0.004 0.000 0.194 94 N C 0.419 175.944 175.510 0.025 0.000 1.057 94 N CA 2.026 55.095 53.050 0.031 0.000 0.849 94 N CB -0.161 38.352 38.487 0.044 0.000 1.044 94 N HN 0.481 nan 8.380 nan 0.000 0.424 95 S N 0.465 116.175 115.700 0.018 0.000 2.520 95 S HA 0.381 4.853 4.470 0.004 0.000 0.324 95 S C 0.604 175.196 174.600 -0.012 0.000 1.069 95 S CA -0.907 57.297 58.200 0.007 0.000 1.121 95 S CB 1.902 65.108 63.200 0.010 0.000 0.971 95 S HN 0.035 nan 8.310 nan 0.000 0.463 96 K N 2.073 122.466 120.400 -0.011 0.000 2.360 96 K HA 0.026 4.349 4.320 0.004 0.000 0.201 96 K C 0.123 176.701 176.600 -0.037 0.000 1.046 96 K CA 1.068 57.344 56.287 -0.018 0.000 0.940 96 K CB -0.088 32.405 32.500 -0.012 0.000 0.748 96 K HN 0.622 nan 8.250 nan 0.000 0.465 97 K N 0.819 121.193 120.400 -0.044 0.000 2.345 97 K HA 0.195 4.518 4.320 0.004 0.000 0.255 97 K C -0.706 175.840 176.600 -0.091 0.000 0.934 97 K CA -0.913 55.333 56.287 -0.068 0.000 0.801 97 K CB 1.935 34.401 32.500 -0.056 0.000 1.137 97 K HN -0.182 nan 8.250 nan 0.000 0.424 98 L N 2.486 123.621 121.223 -0.147 0.000 2.439 98 L HA 0.148 4.491 4.340 0.004 0.000 0.269 98 L C -0.523 176.271 176.870 -0.126 0.000 1.179 98 L CA 0.945 55.666 54.840 -0.199 0.000 0.828 98 L CB 0.492 42.353 42.059 -0.330 0.000 1.106 98 L HN 0.623 nan 8.230 nan 0.000 0.467 99 Q N 2.635 122.406 119.800 -0.048 0.000 2.615 99 Q HA 0.487 4.830 4.340 0.004 0.000 0.298 99 Q C -1.271 174.826 176.000 0.161 0.000 1.023 99 Q CA -1.110 54.713 55.803 0.033 0.000 0.768 99 Q CB 1.691 30.457 28.738 0.046 0.000 1.500 99 Q HN 0.638 nan 8.270 nan 0.000 0.441 100 N N -0.081 118.735 118.700 0.194 0.000 2.472 100 N HA 0.444 5.187 4.740 0.004 0.000 0.289 100 N C -1.137 174.511 175.510 0.230 0.000 1.156 100 N CA -0.298 52.929 53.050 0.295 0.000 0.940 100 N CB 1.742 40.455 38.487 0.376 0.000 1.200 100 N HN 0.171 nan 8.380 nan 0.000 0.511 101 V N 1.439 121.472 119.914 0.199 0.000 2.398 101 V HA 0.287 4.410 4.120 0.004 0.000 0.286 101 V C 0.030 176.193 176.094 0.114 0.000 1.026 101 V CA -0.811 61.527 62.300 0.063 0.000 0.868 101 V CB 1.426 33.131 31.823 -0.197 0.000 0.982 101 V HN 0.458 nan 8.190 nan 0.000 0.443 102 V N 3.941 123.934 119.914 0.131 0.000 2.334 102 V HA 0.622 4.745 4.120 0.004 0.000 0.281 102 V C -0.335 175.830 176.094 0.118 0.000 1.016 102 V CA -0.631 61.770 62.300 0.168 0.000 0.832 102 V CB 1.283 33.220 31.823 0.191 0.000 0.999 102 V HN 0.450 nan 8.190 nan 0.000 0.439 103 V N 7.918 127.872 119.914 0.068 0.000 2.385 103 V HA 0.575 4.698 4.120 0.004 0.000 0.269 103 V C 0.323 176.440 176.094 0.039 0.000 1.043 103 V CA -0.142 62.169 62.300 0.019 0.000 0.906 103 V CB 0.953 32.724 31.823 -0.087 0.000 0.995 103 V HN 1.057 nan 8.190 nan 0.000 0.467 104 M N 3.704 123.355 119.600 0.085 0.000 2.572 104 M HA 0.865 5.347 4.480 0.004 0.000 0.299 104 M C 0.049 176.406 176.300 0.096 0.000 1.205 104 M CA -0.561 54.797 55.300 0.097 0.000 0.876 104 M CB 2.193 34.903 32.600 0.183 0.000 1.728 104 M HN 0.520 nan 8.290 nan 0.000 0.458 105 G N 0.859 109.701 108.800 0.070 0.000 2.537 105 G HA2 0.322 4.284 3.960 0.004 0.000 0.273 105 G HA3 0.322 4.284 3.960 0.004 0.000 0.273 105 G C 0.305 175.282 174.900 0.129 0.000 1.189 105 G CA -0.630 44.511 45.100 0.070 0.000 0.881 105 G HN 1.038 nan 8.290 nan 0.000 0.535 106 R N -0.261 120.301 120.500 0.103 0.000 2.094 106 R HA -0.138 4.204 4.340 0.004 0.000 0.239 106 R C 2.538 178.963 176.300 0.207 0.000 1.137 106 R CA 2.314 58.513 56.100 0.164 0.000 0.943 106 R CB -0.844 29.513 30.300 0.094 0.000 0.850 106 R HN 0.575 nan 8.270 nan 0.000 0.433 107 T N 1.102 115.725 114.554 0.115 0.000 2.624 107 T HA -0.232 4.121 4.350 0.004 0.000 0.268 107 T C 1.592 176.338 174.700 0.076 0.000 1.041 107 T CA 1.864 64.012 62.100 0.079 0.000 1.159 107 T CB -0.686 68.203 68.868 0.036 0.000 0.863 107 T HN 0.398 nan 8.240 nan 0.000 0.434 108 N N 0.420 119.161 118.700 0.070 0.000 2.104 108 N HA -0.138 4.605 4.740 0.004 0.000 0.190 108 N C 1.629 177.188 175.510 0.083 0.000 1.024 108 N CA 1.454 54.529 53.050 0.042 0.000 0.853 108 N CB -0.530 37.972 38.487 0.025 0.000 1.008 108 N HN 0.634 nan 8.380 nan 0.000 0.424 109 W N 1.647 122.953 121.300 0.009 0.000 2.342 109 W HA -0.140 4.522 4.660 0.004 0.000 0.297 109 W C 1.155 177.702 176.519 0.046 0.000 1.213 109 W CA 1.428 58.795 57.345 0.037 0.000 1.251 109 W CB -0.153 29.337 29.460 0.049 0.000 1.136 109 W HN 0.249 nan 8.180 nan 0.000 0.526 110 E N 0.263 120.547 120.200 0.140 0.000 2.152 110 E HA -0.176 4.177 4.350 0.004 0.000 0.192 110 E C 2.381 178.942 176.600 -0.066 0.000 0.983 110 E CA 1.726 58.154 56.400 0.046 0.000 0.818 110 E CB -0.315 29.462 29.700 0.127 0.000 0.758 110 E HN 0.231 nan 8.360 nan 0.000 0.467 111 S N 1.140 116.802 115.700 -0.062 0.000 2.402 111 S HA -0.094 4.378 4.470 0.004 0.000 0.229 111 S C 1.212 175.743 174.600 -0.115 0.000 1.021 111 S CA 0.205 58.353 58.200 -0.086 0.000 0.974 111 S CB -0.532 62.615 63.200 -0.089 0.000 0.800 111 S HN 0.081 nan 8.310 nan 0.000 0.484 112 I N 3.303 123.773 120.570 -0.167 0.000 2.815 112 I HA 0.109 4.281 4.170 0.004 0.000 0.291 112 I C -1.941 174.103 176.117 -0.121 0.000 1.209 112 I CA -1.611 59.596 61.300 -0.156 0.000 1.431 112 I CB 0.028 37.873 38.000 -0.258 0.000 1.351 112 I HN 0.164 nan 8.210 nan 0.000 0.585 113 P HA 0.112 nan 4.420 nan 0.000 0.286 113 P C -0.104 177.127 177.300 -0.115 0.000 1.293 113 P CA -0.337 62.748 63.100 -0.025 0.000 0.770 113 P CB 0.567 32.315 31.700 0.078 0.000 1.206 114 K N 0.154 120.457 120.400 -0.162 0.000 1.991 114 K HA -0.055 4.268 4.320 0.004 0.000 0.207 114 K C 1.477 177.934 176.600 -0.237 0.000 1.045 114 K CA 1.626 57.808 56.287 -0.175 0.000 0.937 114 K CB -0.772 31.642 32.500 -0.144 0.000 0.720 114 K HN 0.175 nan 8.250 nan 0.000 0.438 115 K N 0.370 120.517 120.400 -0.420 0.000 2.515 115 K HA -0.004 4.319 4.320 0.004 0.000 0.196 115 K C 0.912 177.197 176.600 -0.525 0.000 1.038 115 K CA 0.802 56.780 56.287 -0.516 0.000 0.967 115 K CB -0.149 31.947 32.500 -0.674 0.000 0.780 115 K HN 0.192 nan 8.250 nan 0.000 0.483 116 F N 0.739 120.655 119.950 -0.056 0.000 2.678 116 F HA 0.250 4.780 4.527 0.005 0.000 0.305 116 F C 0.514 176.272 175.800 -0.070 0.000 1.090 116 F CA -0.448 57.522 58.000 -0.050 0.000 1.272 116 F CB 0.299 39.271 39.000 -0.046 0.000 1.060 116 F HN -0.272 nan 8.300 nan 0.000 0.576 117 K N 2.413 122.816 120.400 0.004 0.000 2.182 117 K HA 0.378 4.700 4.320 0.004 0.000 0.262 117 K C -2.389 174.242 176.600 0.051 0.000 0.957 117 K CA -1.699 54.551 56.287 -0.061 0.000 0.842 117 K CB 1.344 33.653 32.500 -0.319 0.000 1.099 117 K HN -0.136 nan 8.250 nan 0.000 0.438 118 P HA 0.189 nan 4.420 nan 0.000 0.281 118 P C -0.469 176.906 177.300 0.125 0.000 1.249 118 P CA -0.591 62.616 63.100 0.178 0.000 0.810 118 P CB 0.668 32.539 31.700 0.285 0.000 1.008 119 L N 1.404 122.703 121.223 0.126 0.000 2.737 119 L HA -0.042 4.301 4.340 0.004 0.000 0.275 119 L C 1.366 178.290 176.870 0.089 0.000 1.179 119 L CA 0.033 54.940 54.840 0.112 0.000 0.970 119 L CB -0.911 41.220 42.059 0.120 0.000 1.268 119 L HN 0.489 nan 8.230 nan 0.000 0.485 120 S N 2.238 117.985 115.700 0.078 0.000 2.559 120 S HA -0.024 4.449 4.470 0.004 0.000 0.282 120 S C 0.777 175.395 174.600 0.030 0.000 1.336 120 S CA 0.082 58.315 58.200 0.054 0.000 1.037 120 S CB 0.126 63.357 63.200 0.052 0.000 0.853 120 S HN 0.877 nan 8.310 nan 0.000 0.523 121 N N 0.014 118.729 118.700 0.025 0.000 2.708 121 N HA -0.205 4.538 4.740 0.004 0.000 0.251 121 N C -0.539 174.985 175.510 0.023 0.000 1.123 121 N CA 1.027 54.084 53.050 0.011 0.000 0.739 121 N CB -0.903 37.577 38.487 -0.012 0.000 1.113 121 N HN 0.671 nan 8.380 nan 0.000 0.561 122 R N 0.036 120.564 120.500 0.047 0.000 2.673 122 R HA 0.498 4.841 4.340 0.004 0.000 0.281 122 R C -0.702 175.656 176.300 0.097 0.000 0.991 122 R CA -0.768 55.376 56.100 0.073 0.000 0.896 122 R CB 1.597 31.938 30.300 0.068 0.000 1.201 122 R HN 0.050 nan 8.270 nan 0.000 0.457 123 I N 3.110 123.750 120.570 0.116 0.000 2.278 123 I HA 0.084 4.257 4.170 0.004 0.000 0.296 123 I C -0.049 176.151 176.117 0.139 0.000 1.121 123 I CA -0.029 61.354 61.300 0.138 0.000 1.267 123 I CB 0.072 38.169 38.000 0.162 0.000 1.447 123 I HN 0.365 nan 8.210 nan 0.000 0.509 124 N N 5.716 124.494 118.700 0.129 0.000 2.513 124 N HA 0.328 5.070 4.740 0.004 0.000 0.268 124 N C -0.723 174.830 175.510 0.072 0.000 1.180 124 N CA -0.239 52.898 53.050 0.144 0.000 0.948 124 N CB 1.993 40.624 38.487 0.241 0.000 1.083 124 N HN 0.212 nan 8.380 nan 0.000 0.455 125 V N 3.090 123.033 119.914 0.049 0.000 2.876 125 V HA 0.564 4.687 4.120 0.004 0.000 0.312 125 V C -0.215 175.827 176.094 -0.086 0.000 1.085 125 V CA -0.727 61.561 62.300 -0.019 0.000 0.945 125 V CB 2.149 33.974 31.823 0.002 0.000 1.017 125 V HN 0.508 nan 8.190 nan 0.000 0.428 126 I N 3.793 124.248 120.570 -0.192 0.000 2.569 126 I HA 0.440 4.613 4.170 0.004 0.000 0.290 126 I C -1.446 174.591 176.117 -0.134 0.000 1.088 126 I CA -0.717 60.458 61.300 -0.209 0.000 1.047 126 I CB 2.116 39.805 38.000 -0.519 0.000 1.237 126 I HN 0.294 nan 8.210 nan 0.000 0.421 127 L N 4.744 125.938 121.223 -0.049 0.000 2.264 127 L HA 0.642 4.984 4.340 0.004 0.000 0.289 127 L C 0.081 176.933 176.870 -0.031 0.000 1.044 127 L CA 0.293 55.119 54.840 -0.023 0.000 0.807 127 L CB 1.285 43.365 42.059 0.035 0.000 1.192 127 L HN 0.637 nan 8.230 nan 0.000 0.425 128 S N 2.651 118.326 115.700 -0.041 0.000 2.548 128 S HA 0.467 4.939 4.470 0.004 0.000 0.278 128 S C 0.164 174.751 174.600 -0.022 0.000 1.150 128 S CA -0.718 57.467 58.200 -0.025 0.000 0.907 128 S CB 0.976 64.157 63.200 -0.032 0.000 1.108 128 S HN 0.674 nan 8.310 nan 0.000 0.459 129 R N 1.520 122.014 120.500 -0.010 0.000 2.334 129 R HA 0.138 4.481 4.340 0.004 0.000 0.216 129 R C 1.411 177.711 176.300 -0.002 0.000 0.905 129 R CA 0.889 56.984 56.100 -0.010 0.000 1.064 129 R CB 0.229 30.524 30.300 -0.009 0.000 1.046 129 R HN 0.790 nan 8.270 nan 0.000 0.508 130 T N -2.576 111.982 114.554 0.006 0.000 3.026 130 T HA 0.236 4.589 4.350 0.004 0.000 0.245 130 T C 0.936 175.651 174.700 0.025 0.000 1.004 130 T CA -0.272 61.837 62.100 0.014 0.000 1.069 130 T CB 0.092 68.972 68.868 0.019 0.000 1.005 130 T HN -0.090 nan 8.240 nan 0.000 0.472 131 L N 2.653 123.898 121.223 0.036 0.000 2.482 131 L HA 0.334 4.676 4.340 0.004 0.000 0.273 131 L C 0.299 177.213 176.870 0.073 0.000 1.228 131 L CA -0.231 54.656 54.840 0.079 0.000 0.827 131 L CB 0.288 42.421 42.059 0.122 0.000 1.099 131 L HN 0.413 nan 8.230 nan 0.000 0.494 132 K N 1.171 121.644 120.400 0.122 0.000 2.376 132 K HA 0.348 4.670 4.320 0.004 0.000 0.257 132 K C -0.046 176.668 176.600 0.190 0.000 0.939 132 K CA -0.939 55.407 56.287 0.099 0.000 0.809 132 K CB 1.920 34.452 32.500 0.053 0.000 1.121 132 K HN 0.424 nan 8.250 nan 0.000 0.425 133 K N 2.017 122.487 120.400 0.116 0.000 2.173 133 K HA -0.290 4.032 4.320 0.004 0.000 0.207 133 K C 1.474 178.174 176.600 0.166 0.000 1.046 133 K CA 2.181 58.535 56.287 0.113 0.000 0.929 133 K CB -0.167 32.352 32.500 0.031 0.000 0.720 133 K HN 0.771 nan 8.250 nan 0.000 0.453 134 E N 2.398 122.661 120.200 0.106 0.000 2.017 134 E HA -0.224 4.128 4.350 0.004 0.000 0.193 134 E C 1.298 177.924 176.600 0.043 0.000 0.997 134 E CA 1.740 58.179 56.400 0.066 0.000 0.804 134 E CB -0.630 29.088 29.700 0.030 0.000 0.757 134 E HN 0.524 nan 8.360 nan 0.000 0.448 135 D N 0.070 120.460 120.400 -0.017 0.000 2.368 135 D HA -0.023 4.620 4.640 0.004 0.000 0.250 135 D C -0.025 176.157 176.300 -0.197 0.000 1.142 135 D CA 0.179 54.111 54.000 -0.113 0.000 0.925 135 D CB -0.543 40.155 40.800 -0.170 0.000 0.896 135 D HN 0.029 nan 8.370 nan 0.000 0.525 136 F N 0.543 120.473 119.950 -0.033 0.000 2.585 136 F HA 0.339 4.868 4.527 0.004 0.000 0.350 136 F C 0.769 176.542 175.800 -0.046 0.000 1.074 136 F CA -1.280 56.694 58.000 -0.044 0.000 1.032 136 F CB 0.912 39.857 39.000 -0.092 0.000 1.330 136 F HN -0.296 nan 8.300 nan 0.000 0.495 137 D N 0.502 121.053 120.400 0.251 0.000 2.255 137 D HA 0.146 4.788 4.640 0.004 0.000 0.249 137 D C 0.680 176.971 176.300 -0.016 0.000 1.078 137 D CA -0.018 54.030 54.000 0.080 0.000 0.896 137 D CB 1.196 42.033 40.800 0.062 0.000 1.194 137 D HN 0.569 nan 8.370 nan 0.000 0.429 138 E N 0.466 120.645 120.200 -0.036 0.000 2.204 138 E HA -0.186 4.167 4.350 0.004 0.000 0.195 138 E C 0.796 177.266 176.600 -0.216 0.000 0.990 138 E CA 0.624 56.977 56.400 -0.079 0.000 0.821 138 E CB 0.247 29.927 29.700 -0.035 0.000 0.750 138 E HN 0.337 nan 8.360 nan 0.000 0.477 139 D N 0.593 120.868 120.400 -0.209 0.000 2.355 139 D HA -0.036 4.607 4.640 0.004 0.000 0.218 139 D C -0.367 175.632 176.300 -0.501 0.000 1.004 139 D CA 0.282 54.091 54.000 -0.317 0.000 0.880 139 D CB 0.552 41.270 40.800 -0.136 0.000 0.911 139 D HN -0.094 nan 8.370 nan 0.000 0.528 140 V N 2.968 122.615 119.914 -0.444 0.000 2.266 140 V HA 0.170 4.293 4.120 0.004 0.000 0.271 140 V C -0.330 175.438 176.094 -0.543 0.000 1.032 140 V CA -0.904 61.129 62.300 -0.445 0.000 0.806 140 V CB -0.247 31.410 31.823 -0.277 0.000 1.052 140 V HN -0.058 nan 8.190 nan 0.000 0.449 141 Y N 4.147 124.323 120.300 -0.207 0.000 2.469 141 Y HA 0.391 4.943 4.550 0.004 0.000 0.353 141 Y C 0.597 176.300 175.900 -0.329 0.000 1.269 141 Y CA -0.019 57.950 58.100 -0.219 0.000 1.504 141 Y CB 0.297 38.666 38.460 -0.152 0.000 1.369 141 Y HN 0.362 nan 8.280 nan 0.000 0.654 142 I N 1.498 122.018 120.570 -0.084 0.000 2.908 142 I HA 0.463 4.636 4.170 0.004 0.000 0.300 142 I C -1.177 174.885 176.117 -0.093 0.000 1.385 142 I CA -1.046 60.144 61.300 -0.184 0.000 1.004 142 I CB 2.634 40.472 38.000 -0.270 0.000 1.309 142 I HN 0.500 nan 8.210 nan 0.000 0.449 143 I N -0.344 120.172 120.570 -0.090 0.000 2.827 143 I HA 0.495 4.668 4.170 0.004 0.000 0.298 143 I C -0.278 175.806 176.117 -0.054 0.000 1.235 143 I CA -0.826 60.436 61.300 -0.063 0.000 1.021 143 I CB 2.116 40.080 38.000 -0.059 0.000 1.259 143 I HN 0.411 nan 8.210 nan 0.000 0.427 144 N N 2.357 121.028 118.700 -0.047 0.000 2.354 144 N HA 0.001 4.744 4.740 0.004 0.000 0.179 144 N C 0.082 175.565 175.510 -0.045 0.000 1.021 144 N CA 0.988 54.013 53.050 -0.041 0.000 0.887 144 N CB 0.282 38.748 38.487 -0.035 0.000 0.974 144 N HN 0.618 nan 8.380 nan 0.000 0.437 145 K N -0.669 119.698 120.400 -0.054 0.000 2.607 145 K HA 0.153 4.476 4.320 0.004 0.000 0.287 145 K C 0.660 177.206 176.600 -0.091 0.000 0.996 145 K CA -0.393 55.850 56.287 -0.072 0.000 0.876 145 K CB 1.166 33.623 32.500 -0.072 0.000 1.496 145 K HN -0.341 nan 8.250 nan 0.000 0.415 146 V N 1.989 121.810 119.914 -0.155 0.000 2.277 146 V HA -0.314 3.809 4.120 0.004 0.000 0.253 146 V C 1.893 177.905 176.094 -0.138 0.000 1.067 146 V CA 2.460 64.621 62.300 -0.233 0.000 1.047 146 V CB -0.644 30.896 31.823 -0.472 0.000 0.649 146 V HN 0.806 nan 8.190 nan 0.000 0.447 147 E N -0.246 119.883 120.200 -0.119 0.000 2.160 147 E HA -0.247 4.105 4.350 0.004 0.000 0.195 147 E C 1.930 178.483 176.600 -0.080 0.000 0.991 147 E CA 1.371 57.721 56.400 -0.083 0.000 0.810 147 E CB -0.273 29.387 29.700 -0.066 0.000 0.742 147 E HN 0.652 nan 8.360 nan 0.000 0.466 148 D N 0.768 121.121 120.400 -0.079 0.000 2.178 148 D HA -0.118 4.525 4.640 0.004 0.000 0.202 148 D C 2.026 178.260 176.300 -0.109 0.000 0.974 148 D CA 0.413 54.363 54.000 -0.083 0.000 0.841 148 D CB -0.141 40.617 40.800 -0.071 0.000 0.953 148 D HN 0.077 nan 8.370 nan 0.000 0.478 149 L N 1.457 122.623 121.223 -0.096 0.000 1.978 149 L HA -0.223 4.120 4.340 0.004 0.000 0.218 149 L C 2.063 178.803 176.870 -0.216 0.000 1.075 149 L CA 1.549 56.318 54.840 -0.118 0.000 0.767 149 L CB -0.621 41.432 42.059 -0.010 0.000 0.890 149 L HN -0.047 nan 8.230 nan 0.000 0.434 150 I N -0.833 119.605 120.570 -0.220 0.000 2.300 150 I HA -0.290 3.883 4.170 0.004 0.000 0.252 150 I C 2.535 178.417 176.117 -0.392 0.000 1.119 150 I CA 1.339 62.401 61.300 -0.395 0.000 1.384 150 I CB -1.582 36.281 38.000 -0.229 0.000 1.062 150 I HN 0.200 nan 8.210 nan 0.000 0.426 151 V N 0.459 120.239 119.914 -0.224 0.000 2.346 151 V HA -0.190 3.933 4.120 0.004 0.000 0.244 151 V C 2.437 178.421 176.094 -0.184 0.000 1.037 151 V CA 1.099 63.303 62.300 -0.161 0.000 1.029 151 V CB -0.582 31.177 31.823 -0.107 0.000 0.663 151 V HN 0.317 nan 8.190 nan 0.000 0.454 152 L N -0.228 120.862 121.223 -0.222 0.000 2.131 152 L HA -0.096 4.247 4.340 0.004 0.000 0.210 152 L C 2.078 178.767 176.870 -0.301 0.000 1.092 152 L CA 1.785 56.460 54.840 -0.274 0.000 0.759 152 L CB -0.592 41.277 42.059 -0.316 0.000 0.903 152 L HN 0.205 nan 8.230 nan 0.000 0.435 153 L N -0.887 120.128 121.223 -0.346 0.000 2.072 153 L HA -0.052 4.291 4.340 0.004 0.000 0.205 153 L C 2.533 179.384 176.870 -0.031 0.000 1.079 153 L CA 1.065 55.697 54.840 -0.347 0.000 0.752 153 L CB -1.363 40.362 42.059 -0.558 0.000 0.906 153 L HN 0.432 nan 8.230 nan 0.000 0.436 154 G N 0.276 109.019 108.800 -0.094 0.000 2.475 154 G HA2 -0.249 3.713 3.960 0.004 0.000 0.220 154 G HA3 -0.249 3.713 3.960 0.004 0.000 0.220 154 G C 1.695 176.663 174.900 0.113 0.000 1.125 154 G CA 0.752 45.924 45.100 0.121 0.000 0.755 154 G HN 0.358 nan 8.290 nan 0.000 0.565 155 K N -0.394 120.019 120.400 0.021 0.000 2.044 155 K HA 0.218 4.541 4.320 0.004 0.000 0.204 155 K C 1.058 177.696 176.600 0.062 0.000 1.045 155 K CA -0.144 56.155 56.287 0.020 0.000 0.951 155 K CB -0.234 32.237 32.500 -0.048 0.000 0.738 155 K HN 0.193 nan 8.250 nan 0.000 0.443 156 L N 2.380 123.620 121.223 0.028 0.000 2.492 156 L HA -0.045 4.297 4.340 0.004 0.000 0.280 156 L C 0.254 177.299 176.870 0.292 0.000 1.240 156 L CA -0.017 54.883 54.840 0.099 0.000 0.831 156 L CB 0.076 42.123 42.059 -0.020 0.000 1.100 156 L HN 0.220 nan 8.230 nan 0.000 0.505 157 N N 1.602 120.460 118.700 0.264 0.000 2.546 157 N HA 0.305 5.047 4.740 0.004 0.000 0.238 157 N C -1.308 174.353 175.510 0.252 0.000 0.984 157 N CA -0.225 52.988 53.050 0.271 0.000 0.935 157 N CB 1.171 39.734 38.487 0.127 0.000 1.122 157 N HN 0.387 nan 8.380 nan 0.000 0.510 158 Y N 0.320 120.704 120.300 0.140 0.000 2.609 158 Y HA 0.371 4.924 4.550 0.004 0.000 0.342 158 Y C 0.106 176.141 175.900 0.225 0.000 1.058 158 Y CA -1.180 56.982 58.100 0.102 0.000 1.055 158 Y CB 0.383 38.902 38.460 0.098 0.000 1.292 158 Y HN 0.198 nan 8.280 nan 0.000 0.476 159 Y N 1.672 121.968 120.300 -0.007 0.000 2.170 159 Y HA 0.414 4.967 4.550 0.004 0.000 0.280 159 Y C -0.041 175.828 175.900 -0.053 0.000 1.097 159 Y CA 0.958 59.043 58.100 -0.024 0.000 1.087 159 Y CB 0.240 38.697 38.460 -0.005 0.000 1.016 159 Y HN 0.630 nan 8.280 nan 0.000 0.485 160 K N -1.187 119.280 120.400 0.112 0.000 2.482 160 K HA 0.426 4.749 4.320 0.004 0.000 0.257 160 K C -1.839 174.813 176.600 0.086 0.000 0.969 160 K CA -0.971 55.294 56.287 -0.036 0.000 0.842 160 K CB 2.415 34.784 32.500 -0.217 0.000 1.359 160 K HN 0.120 nan 8.250 nan 0.000 0.441 161 C N 2.500 121.750 119.300 -0.084 0.000 2.301 161 C HA 0.605 5.068 4.460 0.004 0.000 0.323 161 C C -1.256 173.579 174.990 -0.259 0.000 1.265 161 C CA -0.697 58.258 59.018 -0.105 0.000 1.503 161 C CB -1.130 26.571 27.740 -0.065 0.000 2.195 161 C HN 0.619 nan 8.230 nan 0.000 0.477 162 F N 6.955 126.971 119.950 0.110 0.000 2.404 162 F HA 0.508 5.037 4.527 0.004 0.000 0.354 162 F C 0.523 176.357 175.800 0.056 0.000 1.122 162 F CA -0.936 57.139 58.000 0.124 0.000 1.080 162 F CB 0.851 39.914 39.000 0.105 0.000 1.131 162 F HN 0.323 nan 8.300 nan 0.000 0.471 163 I N 5.785 126.478 120.570 0.205 0.000 2.308 163 I HA 0.081 4.254 4.170 0.004 0.000 0.293 163 I C 0.770 177.018 176.117 0.218 0.000 1.078 163 I CA 0.114 61.415 61.300 0.001 0.000 1.292 163 I CB 0.664 38.516 38.000 -0.246 0.000 1.423 163 I HN 0.677 nan 8.210 nan 0.000 0.493 164 L N 5.672 126.996 121.223 0.169 0.000 2.612 164 L HA 0.312 4.655 4.340 0.004 0.000 0.230 164 L C 1.175 178.059 176.870 0.022 0.000 1.140 164 L CA -0.049 54.931 54.840 0.235 0.000 0.896 164 L CB -0.739 41.492 42.059 0.287 0.000 1.065 164 L HN 0.879 nan 8.230 nan 0.000 0.447 165 G N -0.105 108.444 108.800 -0.419 0.000 2.660 165 G HA2 -0.102 3.861 3.960 0.004 0.000 0.247 165 G HA3 -0.102 3.861 3.960 0.004 0.000 0.247 165 G C 0.117 174.815 174.900 -0.337 0.000 1.328 165 G CA -0.642 43.918 45.100 -0.900 0.000 0.884 165 G HN 0.343 nan 8.290 nan 0.000 0.531 166 G N -1.490 107.172 108.800 -0.230 0.000 2.580 166 G HA2 0.507 4.470 3.960 0.004 0.000 0.225 166 G HA3 0.507 4.470 3.960 0.004 0.000 0.225 166 G C 1.682 176.426 174.900 -0.261 0.000 1.521 166 G CA 1.250 46.214 45.100 -0.227 0.000 1.068 166 G HN 1.879 nan 8.290 nan 0.000 0.564 167 S N -1.674 114.052 115.700 0.044 0.000 2.359 167 S HA -0.187 4.286 4.470 0.004 0.000 0.223 167 S C 2.559 177.205 174.600 0.077 0.000 1.039 167 S CA 1.975 60.265 58.200 0.150 0.000 1.042 167 S CB -0.475 62.806 63.200 0.134 0.000 0.915 167 S HN 0.300 nan 8.310 nan 0.000 0.439 168 V N 1.465 121.401 119.914 0.036 0.000 2.287 168 V HA -0.163 3.960 4.120 0.004 0.000 0.248 168 V C 2.500 178.620 176.094 0.043 0.000 1.053 168 V CA 1.971 64.293 62.300 0.036 0.000 1.027 168 V CB -0.879 30.959 31.823 0.024 0.000 0.646 168 V HN 0.449 nan 8.190 nan 0.000 0.447 169 V N -0.969 118.953 119.914 0.013 0.000 2.252 169 V HA -0.318 3.805 4.120 0.004 0.000 0.249 169 V C 2.239 178.454 176.094 0.201 0.000 1.056 169 V CA 2.354 64.710 62.300 0.093 0.000 1.022 169 V CB -0.872 30.922 31.823 -0.048 0.000 0.641 169 V HN 0.500 nan 8.190 nan 0.000 0.445 170 Y N 0.285 120.662 120.300 0.128 0.000 2.097 170 Y HA -0.278 4.276 4.550 0.005 0.000 0.282 170 Y C 2.682 178.587 175.900 0.007 0.000 1.152 170 Y CA 1.828 59.947 58.100 0.032 0.000 1.136 170 Y CB -1.088 37.223 38.460 -0.247 0.000 0.975 170 Y HN 0.257 nan 8.280 nan 0.000 0.498 171 Q N 0.930 120.808 119.800 0.130 0.000 2.045 171 Q HA -0.254 4.089 4.340 0.004 0.000 0.206 171 Q C 2.073 178.124 176.000 0.085 0.000 0.991 171 Q CA 2.563 58.407 55.803 0.068 0.000 0.851 171 Q CB -0.386 28.382 28.738 0.051 0.000 0.911 171 Q HN 0.695 nan 8.270 nan 0.000 0.418 172 E N -1.251 118.989 120.200 0.066 0.000 2.051 172 E HA -0.192 4.161 4.350 0.004 0.000 0.192 172 E C 1.914 178.510 176.600 -0.005 0.000 0.991 172 E CA 1.205 57.597 56.400 -0.013 0.000 0.799 172 E CB -0.745 28.889 29.700 -0.111 0.000 0.748 172 E HN 0.386 nan 8.360 nan 0.000 0.449 173 F N 1.175 121.165 119.950 0.066 0.000 2.250 173 F HA -0.063 4.466 4.527 0.004 0.000 0.301 173 F C 2.163 178.040 175.800 0.128 0.000 1.077 173 F CA 1.097 59.154 58.000 0.095 0.000 1.348 173 F CB -0.069 39.004 39.000 0.121 0.000 1.040 173 F HN -0.020 nan 8.300 nan 0.000 0.509 174 L N -0.912 120.489 121.223 0.296 0.000 2.127 174 L HA -0.104 4.239 4.340 0.004 0.000 0.203 174 L C 2.260 179.242 176.870 0.188 0.000 1.080 174 L CA 0.928 55.921 54.840 0.255 0.000 0.768 174 L CB -0.469 41.699 42.059 0.181 0.000 0.924 174 L HN 0.071 nan 8.230 nan 0.000 0.444 175 E N 0.579 120.851 120.200 0.121 0.000 2.017 175 E HA -0.229 4.124 4.350 0.004 0.000 0.193 175 E C 1.622 178.260 176.600 0.063 0.000 0.997 175 E CA 1.172 57.617 56.400 0.075 0.000 0.804 175 E CB -0.055 29.668 29.700 0.037 0.000 0.757 175 E HN 0.369 nan 8.360 nan 0.000 0.448 176 K N 1.044 121.467 120.400 0.039 0.000 2.611 176 K HA -0.016 4.307 4.320 0.004 0.000 0.193 176 K C -0.282 176.359 176.600 0.068 0.000 1.026 176 K CA 0.214 56.514 56.287 0.021 0.000 1.063 176 K CB -0.094 32.377 32.500 -0.048 0.000 0.839 176 K HN 0.086 nan 8.250 nan 0.000 0.505 177 K N 0.812 121.282 120.400 0.116 0.000 3.278 177 K HA -0.183 4.140 4.320 0.004 0.000 0.270 177 K C 0.108 176.809 176.600 0.168 0.000 0.955 177 K CA 0.328 56.703 56.287 0.146 0.000 0.723 177 K CB -1.583 30.967 32.500 0.084 0.000 1.382 177 K HN 0.301 nan 8.250 nan 0.000 0.461 178 L N 0.433 121.800 121.223 0.240 0.000 2.700 178 L HA 0.212 4.555 4.340 0.004 0.000 0.234 178 L C 0.296 177.324 176.870 0.263 0.000 1.156 178 L CA -0.360 54.636 54.840 0.260 0.000 0.946 178 L CB 0.187 42.471 42.059 0.376 0.000 1.216 178 L HN 0.210 nan 8.230 nan 0.000 0.493 179 I N 0.368 121.121 120.570 0.306 0.000 2.354 179 I HA 0.139 4.311 4.170 0.004 0.000 0.292 179 I C 0.893 177.228 176.117 0.363 0.000 0.989 179 I CA 0.074 61.572 61.300 0.330 0.000 1.188 179 I CB 1.672 39.907 38.000 0.393 0.000 1.342 179 I HN 0.089 nan 8.210 nan 0.000 0.457 180 K N 4.812 125.381 120.400 0.283 0.000 2.166 180 K HA 0.157 4.480 4.320 0.004 0.000 0.201 180 K C 0.223 177.115 176.600 0.488 0.000 1.052 180 K CA 0.954 57.420 56.287 0.298 0.000 0.969 180 K CB 0.666 33.234 32.500 0.113 0.000 0.761 180 K HN 0.498 nan 8.250 nan 0.000 0.459 181 K N 0.263 121.039 120.400 0.626 0.000 2.532 181 K HA 0.406 4.728 4.320 0.004 0.000 0.265 181 K C -1.362 175.472 176.600 0.390 0.000 0.948 181 K CA -0.640 55.920 56.287 0.456 0.000 0.842 181 K CB 2.370 35.036 32.500 0.275 0.000 1.392 181 K HN -0.064 nan 8.250 nan 0.000 0.436 182 I N 2.566 123.246 120.570 0.184 0.000 2.411 182 I HA 0.252 4.425 4.170 0.004 0.000 0.284 182 I C -1.135 175.062 176.117 0.132 0.000 1.012 182 I CA -0.755 60.678 61.300 0.222 0.000 1.119 182 I CB 0.844 38.925 38.000 0.136 0.000 1.261 182 I HN 0.453 nan 8.210 nan 0.000 0.448 183 Y N 6.129 126.610 120.300 0.302 0.000 2.600 183 Y HA 0.249 4.802 4.550 0.005 0.000 0.351 183 Y C -0.196 175.887 175.900 0.305 0.000 1.042 183 Y CA -0.300 57.981 58.100 0.302 0.000 1.333 183 Y CB 0.168 38.786 38.460 0.263 0.000 1.172 183 Y HN 0.391 nan 8.280 nan 0.000 0.517 184 F N 2.656 122.710 119.950 0.174 0.000 2.385 184 F HA 0.380 4.910 4.527 0.006 0.000 0.360 184 F C 0.214 176.018 175.800 0.007 0.000 1.122 184 F CA -0.821 57.214 58.000 0.059 0.000 1.090 184 F CB 0.812 39.854 39.000 0.071 0.000 1.150 184 F HN 0.184 nan 8.300 nan 0.000 0.472 185 T N 6.884 121.456 114.554 0.031 0.000 2.743 185 T HA 0.355 4.708 4.350 0.004 0.000 0.293 185 T C 0.067 174.676 174.700 -0.152 0.000 0.945 185 T CA -0.535 61.501 62.100 -0.107 0.000 1.030 185 T CB 0.305 69.086 68.868 -0.145 0.000 0.912 185 T HN 0.429 nan 8.240 nan 0.000 0.483 186 R N 3.237 123.572 120.500 -0.275 0.000 2.204 186 R HA 0.340 4.683 4.340 0.004 0.000 0.341 186 R C -0.317 175.721 176.300 -0.438 0.000 1.035 186 R CA -0.667 55.163 56.100 -0.451 0.000 0.887 186 R CB 0.572 30.285 30.300 -0.977 0.000 1.114 186 R HN 0.471 nan 8.270 nan 0.000 0.473 187 I N 3.212 123.659 120.570 -0.205 0.000 2.301 187 I HA 0.023 4.196 4.170 0.004 0.000 0.292 187 I C 0.503 176.701 176.117 0.134 0.000 1.046 187 I CA -0.491 60.694 61.300 -0.191 0.000 1.282 187 I CB 0.820 38.579 38.000 -0.402 0.000 1.409 187 I HN 0.436 nan 8.210 nan 0.000 0.484 188 N N 5.546 124.299 118.700 0.088 0.000 3.254 188 N HA 0.101 4.844 4.740 0.004 0.000 0.308 188 N C -0.882 174.702 175.510 0.124 0.000 1.281 188 N CA 0.030 53.213 53.050 0.223 0.000 1.212 188 N CB 0.095 38.647 38.487 0.109 0.000 1.478 188 N HN 0.641 nan 8.380 nan 0.000 0.548 189 S N -1.493 114.305 115.700 0.163 0.000 2.567 189 S HA 0.442 4.914 4.470 0.004 0.000 0.270 189 S C -0.722 173.910 174.600 0.052 0.000 1.152 189 S CA -1.023 57.211 58.200 0.057 0.000 0.835 189 S CB 1.227 64.444 63.200 0.028 0.000 1.115 189 S HN 0.067 nan 8.310 nan 0.000 0.459 190 T N 2.098 116.534 114.554 -0.197 0.000 2.829 190 T HA 0.738 5.091 4.350 0.004 0.000 0.282 190 T C -1.383 173.042 174.700 -0.459 0.000 0.990 190 T CA -0.125 61.890 62.100 -0.141 0.000 1.028 190 T CB 0.225 69.048 68.868 -0.075 0.000 0.951 190 T HN 0.552 nan 8.240 nan 0.000 0.460 191 Y N -0.107 120.259 120.300 0.110 0.000 2.677 191 Y HA 0.494 5.046 4.550 0.005 0.000 0.334 191 Y C 0.110 176.061 175.900 0.085 0.000 1.154 191 Y CA -1.409 56.755 58.100 0.108 0.000 1.070 191 Y CB 1.355 39.912 38.460 0.162 0.000 1.294 191 Y HN 0.537 nan 8.280 nan 0.000 0.475 192 E N 0.749 121.083 120.200 0.223 0.000 2.216 192 E HA 0.658 5.010 4.350 0.004 0.000 0.279 192 E C -1.519 175.135 176.600 0.090 0.000 0.997 192 E CA -0.317 56.166 56.400 0.138 0.000 0.817 192 E CB 0.773 30.530 29.700 0.094 0.000 1.096 192 E HN 0.648 nan 8.360 nan 0.000 0.393 193 C N 2.474 121.812 119.300 0.063 0.000 2.889 193 C HA 0.375 4.837 4.460 0.004 0.000 0.307 193 C C 0.066 174.963 174.990 -0.154 0.000 1.251 193 C CA -0.609 58.333 59.018 -0.128 0.000 1.593 193 C CB 1.299 28.857 27.740 -0.303 0.000 2.104 193 C HN 0.955 nan 8.230 nan 0.000 0.476 194 D N -0.737 119.478 120.400 -0.309 0.000 2.502 194 D HA 0.203 4.845 4.640 0.004 0.000 0.232 194 D C -0.096 176.041 176.300 -0.272 0.000 1.137 194 D CA 0.223 54.146 54.000 -0.128 0.000 0.827 194 D CB 0.060 40.842 40.800 -0.029 0.000 1.141 194 D HN 0.455 nan 8.370 nan 0.000 0.517 195 V N -1.343 118.176 119.914 -0.659 0.000 2.638 195 V HA 0.802 4.924 4.120 0.004 0.000 0.306 195 V C -1.103 174.495 176.094 -0.826 0.000 1.052 195 V CA -1.021 61.004 62.300 -0.458 0.000 0.885 195 V CB 1.152 32.876 31.823 -0.165 0.000 0.999 195 V HN -0.076 nan 8.190 nan 0.000 0.424 196 F N 2.879 122.903 119.950 0.123 0.000 2.661 196 F HA 0.752 5.282 4.527 0.005 0.000 0.347 196 F C -0.421 175.512 175.800 0.222 0.000 1.086 196 F CA -1.253 56.846 58.000 0.167 0.000 1.016 196 F CB 1.494 40.582 39.000 0.146 0.000 1.368 196 F HN 0.612 nan 8.300 nan 0.000 0.505 197 F N 2.053 122.190 119.950 0.312 0.000 2.422 197 F HA 0.639 5.168 4.527 0.004 0.000 0.333 197 F C -2.386 173.583 175.800 0.282 0.000 1.095 197 F CA -2.696 55.433 58.000 0.215 0.000 1.038 197 F CB 0.999 40.054 39.000 0.092 0.000 1.156 197 F HN 0.145 nan 8.300 nan 0.000 0.483 198 P HA -0.035 nan 4.420 nan 0.000 0.268 198 P C -1.264 176.259 177.300 0.372 0.000 1.208 198 P CA -0.012 63.147 63.100 0.099 0.000 0.777 198 P CB 0.376 32.007 31.700 -0.115 0.000 0.875 199 E N 2.781 123.156 120.200 0.292 0.000 1.944 199 E HA 0.081 4.434 4.350 0.004 0.000 0.272 199 E C -0.181 176.515 176.600 0.159 0.000 1.195 199 E CA -0.321 56.220 56.400 0.235 0.000 0.926 199 E CB -0.369 29.215 29.700 -0.193 0.000 1.051 199 E HN 0.330 nan 8.360 nan 0.000 0.404 200 I N 4.548 125.238 120.570 0.199 0.000 2.845 200 I HA -0.148 4.025 4.170 0.004 0.000 0.290 200 I C 0.992 177.170 176.117 0.102 0.000 1.202 200 I CA 0.289 61.644 61.300 0.091 0.000 1.406 200 I CB -0.155 37.744 38.000 -0.169 0.000 1.383 200 I HN 0.499 nan 8.210 nan 0.000 0.549 201 N N 6.941 125.732 118.700 0.152 0.000 2.475 201 N HA -0.013 4.730 4.740 0.004 0.000 0.267 201 N C 0.851 176.448 175.510 0.146 0.000 1.169 201 N CA 0.188 53.311 53.050 0.122 0.000 0.947 201 N CB 0.919 39.471 38.487 0.108 0.000 1.061 201 N HN 0.540 nan 8.380 nan 0.000 0.466 202 E N 2.472 122.739 120.200 0.111 0.000 2.153 202 E HA -0.140 4.212 4.350 0.004 0.000 0.194 202 E C 0.668 177.326 176.600 0.097 0.000 0.988 202 E CA 0.802 57.275 56.400 0.122 0.000 0.811 202 E CB 0.160 29.918 29.700 0.096 0.000 0.746 202 E HN 0.601 nan 8.360 nan 0.000 0.466 203 N N 0.779 119.518 118.700 0.064 0.000 2.459 203 N HA -0.103 4.639 4.740 0.004 0.000 0.181 203 N C 1.061 176.576 175.510 0.007 0.000 1.046 203 N CA 0.847 53.918 53.050 0.034 0.000 0.904 203 N CB 0.195 38.695 38.487 0.021 0.000 0.964 203 N HN 0.373 nan 8.380 nan 0.000 0.444 204 E N -1.264 118.938 120.200 0.004 0.000 2.399 204 E HA 0.103 4.456 4.350 0.004 0.000 0.205 204 E C -0.464 175.969 176.600 -0.278 0.000 0.906 204 E CA 0.195 56.511 56.400 -0.140 0.000 0.998 204 E CB 0.615 30.218 29.700 -0.163 0.000 1.002 204 E HN 0.177 nan 8.360 nan 0.000 0.501 205 Y N 1.154 121.505 120.300 0.085 0.000 2.457 205 Y HA 0.258 4.811 4.550 0.004 0.000 0.343 205 Y C -0.636 175.376 175.900 0.187 0.000 0.994 205 Y CA -1.036 57.141 58.100 0.129 0.000 1.031 205 Y CB 1.899 40.410 38.460 0.084 0.000 1.246 205 Y HN -0.152 nan 8.280 nan 0.000 0.449 206 Q N 2.194 122.218 119.800 0.374 0.000 2.359 206 Q HA 0.666 5.009 4.340 0.004 0.000 0.274 206 Q C -1.528 174.581 176.000 0.182 0.000 1.074 206 Q CA -0.949 55.011 55.803 0.261 0.000 0.810 206 Q CB 2.429 31.248 28.738 0.136 0.000 1.342 206 Q HN 0.680 nan 8.270 nan 0.000 0.427 207 I N 3.686 124.262 120.570 0.010 0.000 2.648 207 I HA -0.011 4.161 4.170 0.004 0.000 0.284 207 I C 0.983 177.038 176.117 -0.103 0.000 1.153 207 I CA 0.222 61.384 61.300 -0.230 0.000 1.426 207 I CB 0.496 38.284 38.000 -0.353 0.000 1.381 207 I HN 0.799 nan 8.210 nan 0.000 0.571 208 I N 0.409 120.916 120.570 -0.105 0.000 4.403 208 I HA 0.345 4.518 4.170 0.004 0.000 0.331 208 I C 0.231 176.312 176.117 -0.060 0.000 1.327 208 I CA 0.092 61.362 61.300 -0.051 0.000 1.175 208 I CB 0.683 38.675 38.000 -0.013 0.000 1.165 208 I HN 0.358 nan 8.210 nan 0.000 0.413 209 S N 1.352 116.995 115.700 -0.096 0.000 2.533 209 S HA 0.645 5.118 4.470 0.004 0.000 0.271 209 S C -0.756 173.791 174.600 -0.087 0.000 1.143 209 S CA -0.565 57.594 58.200 -0.067 0.000 0.891 209 S CB 2.717 65.900 63.200 -0.030 0.000 1.105 209 S HN 0.262 nan 8.310 nan 0.000 0.468 210 V N 0.798 120.675 119.914 -0.062 0.000 2.638 210 V HA 0.937 5.060 4.120 0.004 0.000 0.306 210 V C 0.103 176.188 176.094 -0.016 0.000 1.052 210 V CA -0.683 61.578 62.300 -0.065 0.000 0.885 210 V CB 1.298 33.062 31.823 -0.098 0.000 0.999 210 V HN 0.921 nan 8.190 nan 0.000 0.424 211 S N 2.568 118.286 115.700 0.031 0.000 2.671 211 S HA 0.465 4.937 4.470 0.004 0.000 0.272 211 S C 0.054 174.668 174.600 0.024 0.000 1.174 211 S CA -0.218 58.036 58.200 0.089 0.000 1.004 211 S CB 1.187 64.546 63.200 0.264 0.000 1.077 211 S HN 1.005 nan 8.310 nan 0.000 0.553 212 D N -0.623 119.784 120.400 0.011 0.000 2.361 212 D HA 0.302 4.945 4.640 0.004 0.000 0.239 212 D C -0.672 175.436 176.300 -0.320 0.000 1.200 212 D CA -0.271 53.599 54.000 -0.216 0.000 0.915 212 D CB 0.768 41.335 40.800 -0.388 0.000 1.170 212 D HN 0.335 nan 8.370 nan 0.000 0.444 213 V N 2.327 121.995 119.914 -0.409 0.000 2.472 213 V HA 0.361 4.484 4.120 0.004 0.000 0.290 213 V C -0.663 175.156 176.094 -0.458 0.000 1.037 213 V CA -0.369 61.750 62.300 -0.301 0.000 0.908 213 V CB 0.820 32.528 31.823 -0.192 0.000 0.985 213 V HN 0.441 nan 8.190 nan 0.000 0.454 214 Y N 1.001 121.242 120.300 -0.098 0.000 2.634 214 Y HA 0.667 5.219 4.550 0.004 0.000 0.340 214 Y C 0.332 176.180 175.900 -0.087 0.000 1.058 214 Y CA -1.012 57.049 58.100 -0.066 0.000 1.081 214 Y CB 2.093 40.538 38.460 -0.026 0.000 1.295 214 Y HN 0.429 nan 8.280 nan 0.000 0.487 215 T N 1.058 115.687 114.554 0.124 0.000 2.841 215 T HA 0.607 4.960 4.350 0.004 0.000 0.283 215 T C -1.229 173.497 174.700 0.043 0.000 1.000 215 T CA -0.710 61.415 62.100 0.041 0.000 0.977 215 T CB 1.214 70.093 68.868 0.019 0.000 0.979 215 T HN 0.518 nan 8.240 nan 0.000 0.446 216 S N 3.001 118.701 115.700 0.000 0.000 2.603 216 S HA 0.385 4.858 4.470 0.004 0.000 0.274 216 S C -0.736 173.854 174.600 -0.017 0.000 1.168 216 S CA -0.741 57.453 58.200 -0.009 0.000 0.963 216 S CB 0.160 63.338 63.200 -0.036 0.000 1.078 216 S HN 0.843 nan 8.310 nan 0.000 0.477 217 N N 3.218 121.920 118.700 0.004 0.000 2.688 217 N HA -0.206 4.537 4.740 0.004 0.000 0.258 217 N C -0.081 175.445 175.510 0.027 0.000 1.016 217 N CA 0.956 54.017 53.050 0.019 0.000 0.747 217 N CB -1.359 37.143 38.487 0.026 0.000 0.895 217 N HN 0.846 nan 8.380 nan 0.000 0.543 218 N N -1.862 116.850 118.700 0.019 0.000 2.747 218 N HA -0.222 4.520 4.740 0.004 0.000 0.249 218 N C -1.209 174.309 175.510 0.014 0.000 1.107 218 N CA 1.770 54.831 53.050 0.019 0.000 0.707 218 N CB -0.718 37.786 38.487 0.028 0.000 1.054 218 N HN 0.686 nan 8.380 nan 0.000 0.555 219 T N -1.561 112.993 114.554 -0.001 0.000 2.889 219 T HA 0.595 4.948 4.350 0.004 0.000 0.315 219 T C -0.312 174.365 174.700 -0.038 0.000 1.291 219 T CA 0.091 62.184 62.100 -0.012 0.000 1.028 219 T CB 1.059 69.928 68.868 0.002 0.000 1.235 219 T HN 0.296 nan 8.240 nan 0.000 0.491 220 T N 2.026 116.552 114.554 -0.045 0.000 2.927 220 T HA 0.855 5.207 4.350 0.004 0.000 0.281 220 T C -0.076 174.553 174.700 -0.119 0.000 0.998 220 T CA -0.687 61.375 62.100 -0.063 0.000 1.019 220 T CB 0.920 69.752 68.868 -0.061 0.000 1.061 220 T HN 1.073 nan 8.240 nan 0.000 0.518 221 L N -1.309 119.814 121.223 -0.167 0.000 2.794 221 L HA 0.839 5.181 4.340 0.004 0.000 0.261 221 L C -2.239 174.407 176.870 -0.373 0.000 0.989 221 L CA -1.225 53.420 54.840 -0.324 0.000 0.900 221 L CB 2.079 43.868 42.059 -0.450 0.000 1.473 221 L HN 0.852 nan 8.230 nan 0.000 0.414 222 D N 0.002 120.071 120.400 -0.552 0.000 2.579 222 D HA 0.644 5.287 4.640 0.004 0.000 0.257 222 D C -1.464 174.389 176.300 -0.744 0.000 1.176 222 D CA -0.378 53.330 54.000 -0.486 0.000 0.914 222 D CB 1.615 42.268 40.800 -0.246 0.000 1.431 222 D HN 0.449 nan 8.370 nan 0.000 0.454 223 F N 0.030 119.873 119.950 -0.178 0.000 2.449 223 F HA 0.515 5.045 4.527 0.006 0.000 0.342 223 F C 0.228 175.945 175.800 -0.139 0.000 1.127 223 F CA -0.975 56.888 58.000 -0.228 0.000 0.975 223 F CB 1.530 40.251 39.000 -0.465 0.000 1.146 223 F HN 0.374 nan 8.300 nan 0.000 0.444 224 I N 0.798 121.390 120.570 0.037 0.000 2.957 224 I HA 0.781 4.954 4.170 0.004 0.000 0.310 224 I C -1.181 174.884 176.117 -0.086 0.000 1.063 224 I CA -1.106 60.136 61.300 -0.096 0.000 1.033 224 I CB 2.598 40.419 38.000 -0.299 0.000 1.230 224 I HN 0.412 nan 8.210 nan 0.000 0.447 225 I N 2.989 123.437 120.570 -0.205 0.000 2.466 225 I HA 0.373 4.546 4.170 0.004 0.000 0.289 225 I C -1.306 174.669 176.117 -0.237 0.000 1.026 225 I CA -0.490 60.669 61.300 -0.235 0.000 1.078 225 I CB 1.746 39.582 38.000 -0.274 0.000 1.249 225 I HN 0.491 nan 8.210 nan 0.000 0.429 226 Y N 5.127 125.367 120.300 -0.100 0.000 2.334 226 Y HA 0.480 5.032 4.550 0.003 0.000 0.328 226 Y C 0.205 176.153 175.900 0.080 0.000 1.130 226 Y CA -0.306 57.794 58.100 0.000 0.000 1.163 226 Y CB 1.507 39.957 38.460 -0.016 0.000 1.207 226 Y HN 0.387 nan 8.280 nan 0.000 0.471 227 K N 2.673 123.271 120.400 0.329 0.000 2.378 227 K HA 0.352 4.675 4.320 0.004 0.000 0.252 227 K C -1.040 175.764 176.600 0.340 0.000 0.931 227 K CA -1.195 55.266 56.287 0.291 0.000 0.794 227 K CB 1.431 34.025 32.500 0.155 0.000 1.181 227 K HN 0.482 nan 8.250 nan 0.000 0.425 228 K N 1.990 122.563 120.400 0.287 0.000 2.472 228 K HA -0.002 4.321 4.320 0.004 0.000 0.280 228 K C -0.540 176.044 176.600 -0.026 0.000 1.028 228 K CA 0.323 56.599 56.287 -0.019 0.000 1.045 228 K CB 0.408 32.894 32.500 -0.024 0.000 0.902 228 K HN 0.598 nan 8.250 nan 0.000 0.478 229 T N 2.091 116.587 114.554 -0.096 0.000 2.794 229 T HA 0.225 4.578 4.350 0.004 0.000 0.296 229 T C 0.100 174.773 174.700 -0.045 0.000 0.949 229 T CA -0.844 61.235 62.100 -0.035 0.000 1.101 229 T CB 0.410 69.265 68.868 -0.021 0.000 0.905 229 T HN 0.483 nan 8.240 nan 0.000 0.516 230 N N 4.021 122.711 118.700 -0.016 0.000 3.303 230 N HA 0.118 4.861 4.740 0.004 0.000 0.304 230 N C -0.095 175.407 175.510 -0.013 0.000 1.302 230 N CA -0.088 52.952 53.050 -0.016 0.000 1.213 230 N CB -0.225 38.260 38.487 -0.003 0.000 1.481 230 N HN 0.736 nan 8.380 nan 0.000 0.546 231 N N 0.820 119.508 118.700 -0.020 0.000 2.241 231 N HA 0.081 4.824 4.740 0.004 0.000 0.238 231 N C -0.725 174.776 175.510 -0.014 0.000 1.244 231 N CA -0.259 52.784 53.050 -0.013 0.000 0.880 231 N CB 0.658 39.141 38.487 -0.008 0.000 1.179 231 N HN 0.148 nan 8.380 nan 0.000 0.513 232 K N 0.000 120.388 120.400 -0.020 0.000 2.780 232 K HA 0.000 4.323 4.320 0.004 0.000 0.191 232 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 232 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543