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 4rve_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.569 174.600 -0.052 0.000 1.055 2 S CA 0.000 58.241 58.200 0.068 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 L N 2.307 123.414 121.223 -0.193 0.000 2.044 3 L HA 0.310 4.651 4.340 0.001 0.000 0.205 3 L C 2.279 179.049 176.870 -0.167 0.000 1.075 3 L CA 2.150 56.754 54.840 -0.393 0.000 0.747 3 L CB -0.913 41.017 42.059 -0.215 0.000 0.903 3 L HN 0.703 nan 8.230 nan 0.000 0.435 4 R N -0.108 120.323 120.500 -0.115 0.000 2.109 4 R HA -0.177 4.164 4.340 0.001 0.000 0.227 4 R C 2.332 178.498 176.300 -0.224 0.000 1.132 4 R CA 2.408 58.334 56.100 -0.290 0.000 0.907 4 R CB -0.657 29.473 30.300 -0.283 0.000 0.825 4 R HN 0.614 nan 8.270 nan 0.000 0.432 5 S N 0.006 115.629 115.700 -0.127 0.000 2.442 5 S HA -0.130 4.341 4.470 0.001 0.000 0.236 5 S C 1.397 175.975 174.600 -0.037 0.000 1.007 5 S CA 1.424 59.572 58.200 -0.087 0.000 0.965 5 S CB -0.277 62.882 63.200 -0.068 0.000 0.773 5 S HN 0.373 nan 8.310 nan 0.000 0.504 6 D N 1.434 121.831 120.400 -0.004 0.000 2.084 6 D HA 0.004 4.645 4.640 0.001 0.000 0.196 6 D C 1.859 178.184 176.300 0.041 0.000 0.985 6 D CA 0.595 54.633 54.000 0.063 0.000 0.826 6 D CB -0.507 40.411 40.800 0.196 0.000 0.978 6 D HN 0.254 nan 8.370 nan 0.000 0.456 7 L N 1.225 122.444 121.223 -0.006 0.000 2.021 7 L HA -0.184 4.156 4.340 0.001 0.000 0.215 7 L C 2.139 179.023 176.870 0.023 0.000 1.074 7 L CA 1.472 56.307 54.840 -0.008 0.000 0.760 7 L CB -0.890 41.120 42.059 -0.082 0.000 0.889 7 L HN 0.140 nan 8.230 nan 0.000 0.433 8 I N -0.506 120.067 120.570 0.004 0.000 2.118 8 I HA -0.388 3.783 4.170 0.001 0.000 0.241 8 I C 2.235 178.473 176.117 0.202 0.000 1.070 8 I CA 1.597 62.963 61.300 0.111 0.000 1.327 8 I CB -0.834 37.172 38.000 0.010 0.000 1.034 8 I HN 0.380 nan 8.210 nan 0.000 0.405 9 N N 1.381 120.139 118.700 0.097 0.000 2.018 9 N HA -0.198 4.542 4.740 0.001 0.000 0.196 9 N C 1.948 177.539 175.510 0.135 0.000 1.043 9 N CA 1.963 55.075 53.050 0.103 0.000 0.856 9 N CB -0.645 37.875 38.487 0.055 0.000 1.042 9 N HN 0.417 nan 8.380 nan 0.000 0.423 10 A N 1.513 124.395 122.820 0.103 0.000 1.903 10 A HA -0.126 4.194 4.320 0.001 0.000 0.219 10 A C 2.169 179.825 177.584 0.120 0.000 1.191 10 A CA 1.160 53.251 52.037 0.091 0.000 0.638 10 A CB -0.804 18.241 19.000 0.075 0.000 0.823 10 A HN 0.285 nan 8.150 nan 0.000 0.451 11 L N -1.919 119.396 121.223 0.153 0.000 2.551 11 L HA -0.025 4.315 4.340 0.001 0.000 0.228 11 L C 0.243 177.189 176.870 0.126 0.000 1.153 11 L CA 0.928 55.870 54.840 0.170 0.000 0.851 11 L CB -0.358 41.754 42.059 0.089 0.000 0.959 11 L HN 0.511 nan 8.230 nan 0.000 0.451 12 Y N -0.456 119.901 120.300 0.095 0.000 2.602 12 Y HA 0.179 4.729 4.550 0.001 0.000 0.373 12 Y C -0.083 175.860 175.900 0.071 0.000 0.960 12 Y CA -0.884 57.271 58.100 0.092 0.000 1.281 12 Y CB 0.108 38.605 38.460 0.061 0.000 1.308 12 Y HN 0.094 nan 8.280 nan 0.000 0.595 13 D N 0.698 121.183 120.400 0.142 0.000 2.786 13 D HA -0.204 4.437 4.640 0.001 0.000 0.243 13 D C 0.924 177.253 176.300 0.049 0.000 1.084 13 D CA 0.657 54.702 54.000 0.076 0.000 0.731 13 D CB -0.634 40.221 40.800 0.093 0.000 1.079 13 D HN 0.623 nan 8.370 nan 0.000 0.435 14 E N 0.314 120.530 120.200 0.027 0.000 2.502 14 E HA -0.022 4.328 4.350 0.001 0.000 0.194 14 E C 1.032 177.623 176.600 -0.016 0.000 1.062 14 E CA 0.869 57.279 56.400 0.016 0.000 0.867 14 E CB 0.115 29.826 29.700 0.019 0.000 0.888 14 E HN 0.629 nan 8.360 nan 0.000 0.510 15 N N -0.528 118.148 118.700 -0.040 0.000 2.460 15 N HA -0.137 4.603 4.740 0.001 0.000 0.283 15 N C -0.595 174.841 175.510 -0.123 0.000 1.657 15 N CA 0.270 53.283 53.050 -0.063 0.000 3.290 15 N CB -0.560 37.895 38.487 -0.054 0.000 1.514 15 N HN 0.102 nan 8.380 nan 0.000 1.133 16 Q N 3.140 122.821 119.800 -0.198 0.000 2.437 16 Q HA -0.081 4.260 4.340 0.001 0.000 0.363 16 Q C 0.162 175.917 176.000 -0.408 0.000 1.206 16 Q CA 0.835 56.410 55.803 -0.380 0.000 1.070 16 Q CB 0.820 29.201 28.738 -0.595 0.000 1.208 16 Q HN 0.332 nan 8.270 nan 0.000 0.423 17 K N 1.112 121.246 120.400 -0.444 0.000 2.436 17 K HA 0.021 4.341 4.320 0.001 0.000 0.198 17 K C -0.565 175.934 176.600 -0.169 0.000 1.174 17 K CA 0.075 56.214 56.287 -0.247 0.000 0.951 17 K CB 0.553 32.969 32.500 -0.140 0.000 1.040 17 K HN 0.662 nan 8.250 nan 0.000 0.536 18 Y N 0.984 121.128 120.300 -0.260 0.000 3.380 18 Y HA -0.242 4.308 4.550 0.001 0.000 0.211 18 Y C -0.567 175.223 175.900 -0.182 0.000 1.394 18 Y CA 0.178 58.030 58.100 -0.412 0.000 1.479 18 Y CB -2.308 36.140 38.460 -0.021 0.000 1.483 18 Y HN 0.073 nan 8.280 nan 0.000 0.566 19 D N -0.662 119.670 120.400 -0.113 0.000 2.252 19 D HA 0.727 5.367 4.640 0.001 0.000 0.245 19 D C -0.726 175.619 176.300 0.075 0.000 1.009 19 D CA -0.517 53.523 54.000 0.067 0.000 0.870 19 D CB 2.251 43.060 40.800 0.016 0.000 1.251 19 D HN 0.034 nan 8.370 nan 0.000 0.460 20 V N 1.766 121.694 119.914 0.022 0.000 2.919 20 V HA 0.338 4.459 4.120 0.001 0.000 0.316 20 V C 0.116 176.125 176.094 -0.141 0.000 1.077 20 V CA -0.442 61.854 62.300 -0.006 0.000 0.977 20 V CB 1.994 33.783 31.823 -0.057 0.000 1.039 20 V HN 0.875 nan 8.190 nan 0.000 0.441 21 C N 2.216 121.449 119.300 -0.113 0.000 2.463 21 C HA 0.772 5.233 4.460 0.001 0.000 0.322 21 C C 0.979 175.875 174.990 -0.158 0.000 1.556 21 C CA 0.525 59.453 59.018 -0.150 0.000 2.225 21 C CB 0.441 28.104 27.740 -0.129 0.000 1.995 21 C HN 1.057 nan 8.230 nan 0.000 0.678 22 G N -0.489 108.246 108.800 -0.107 0.000 2.490 22 G HA2 0.534 4.495 3.960 0.001 0.000 0.308 22 G HA3 0.534 4.495 3.960 0.001 0.000 0.308 22 G C -1.732 173.154 174.900 -0.024 0.000 1.286 22 G CA -0.424 44.634 45.100 -0.071 0.000 0.825 22 G HN 0.080 nan 8.290 nan 0.000 0.479 23 I N 0.208 120.805 120.570 0.045 0.000 2.834 23 I HA 0.644 4.815 4.170 0.001 0.000 0.305 23 I C -0.088 176.103 176.117 0.122 0.000 1.008 23 I CA -0.622 60.722 61.300 0.073 0.000 1.273 23 I CB 1.656 39.698 38.000 0.069 0.000 1.432 23 I HN 0.458 nan 8.210 nan 0.000 0.557 24 I N 3.471 124.100 120.570 0.098 0.000 2.571 24 I HA 0.282 4.453 4.170 0.001 0.000 0.286 24 I C -0.171 175.997 176.117 0.085 0.000 1.134 24 I CA -0.142 61.208 61.300 0.084 0.000 1.052 24 I CB 1.221 39.239 38.000 0.029 0.000 1.237 24 I HN 0.691 nan 8.210 nan 0.000 0.435 25 S N 5.469 121.238 115.700 0.116 0.000 2.655 25 S HA 0.558 5.029 4.470 0.001 0.000 0.265 25 S C 1.130 175.759 174.600 0.048 0.000 1.240 25 S CA 0.114 58.372 58.200 0.097 0.000 0.986 25 S CB 1.766 65.055 63.200 0.148 0.000 0.985 25 S HN 0.802 nan 8.310 nan 0.000 0.562 26 A N 0.091 122.935 122.820 0.039 0.000 2.238 26 A HA 0.136 4.456 4.320 0.001 0.000 0.208 26 A C 1.647 179.241 177.584 0.017 0.000 1.177 26 A CA 0.598 52.649 52.037 0.023 0.000 0.804 26 A CB -0.745 18.265 19.000 0.018 0.000 0.823 26 A HN 0.943 nan 8.150 nan 0.000 0.482 27 E N -1.462 118.750 120.200 0.020 0.000 2.474 27 E HA 0.354 4.705 4.350 0.001 0.000 0.195 27 E C 0.935 177.534 176.600 -0.003 0.000 1.039 27 E CA 0.280 56.685 56.400 0.009 0.000 0.881 27 E CB -0.197 29.510 29.700 0.012 0.000 0.970 27 E HN 0.603 nan 8.360 nan 0.000 0.486 28 G N 2.786 111.584 108.800 -0.002 0.000 2.137 28 G HA2 -0.343 3.618 3.960 0.001 0.000 0.237 28 G HA3 -0.343 3.618 3.960 0.001 0.000 0.237 28 G C -0.004 174.870 174.900 -0.043 0.000 1.002 28 G CA 0.456 45.547 45.100 -0.015 0.000 0.702 28 G HN 0.428 nan 8.290 nan 0.000 0.515 29 K N 0.565 120.926 120.400 -0.065 0.000 2.234 29 K HA 0.699 5.019 4.320 0.001 0.000 0.277 29 K C 0.264 176.681 176.600 -0.306 0.000 1.038 29 K CA -1.059 55.125 56.287 -0.171 0.000 0.888 29 K CB 1.088 33.476 32.500 -0.187 0.000 1.091 29 K HN 0.205 nan 8.250 nan 0.000 0.467 30 I N 3.522 123.929 120.570 -0.273 0.000 2.532 30 I HA 0.205 4.376 4.170 0.001 0.000 0.292 30 I C -0.727 175.149 176.117 -0.401 0.000 1.014 30 I CA -0.975 60.186 61.300 -0.232 0.000 1.340 30 I CB 0.562 38.513 38.000 -0.082 0.000 1.422 30 I HN 0.564 nan 8.210 nan 0.000 0.528 31 Y N 5.154 125.468 120.300 0.023 0.000 2.361 31 Y HA 0.409 4.960 4.550 0.001 0.000 0.337 31 Y C -2.295 173.592 175.900 -0.021 0.000 0.965 31 Y CA -2.510 55.604 58.100 0.023 0.000 1.091 31 Y CB 1.339 39.800 38.460 0.002 0.000 1.182 31 Y HN 0.352 nan 8.280 nan 0.000 0.450 32 P HA 0.284 nan 4.420 nan 0.000 0.276 32 P C -0.706 176.597 177.300 0.005 0.000 1.261 32 P CA -0.262 62.842 63.100 0.006 0.000 0.800 32 P CB 1.588 33.267 31.700 -0.034 0.000 1.066 33 L N -0.511 120.674 121.223 -0.063 0.000 2.313 33 L HA 0.746 5.087 4.340 0.001 0.000 0.268 33 L C 0.977 177.798 176.870 -0.081 0.000 1.010 33 L CA -0.530 54.262 54.840 -0.081 0.000 0.814 33 L CB 1.713 43.691 42.059 -0.135 0.000 1.304 33 L HN 0.471 nan 8.230 nan 0.000 0.441 34 G N -1.243 107.515 108.800 -0.069 0.000 2.685 34 G HA2 0.361 4.321 3.960 0.001 0.000 0.298 34 G HA3 0.361 4.321 3.960 0.001 0.000 0.298 34 G C 0.286 175.154 174.900 -0.054 0.000 1.277 34 G CA 0.039 45.107 45.100 -0.053 0.000 0.986 34 G HN 0.605 nan 8.290 nan 0.000 0.487 35 S N -0.636 115.043 115.700 -0.034 0.000 2.660 35 S HA -0.031 4.440 4.470 0.001 0.000 0.228 35 S C 0.564 175.166 174.600 0.002 0.000 0.966 35 S CA 0.405 58.599 58.200 -0.009 0.000 0.940 35 S CB -0.242 62.946 63.200 -0.022 0.000 0.773 35 S HN 0.518 nan 8.310 nan 0.000 0.535 36 D N 2.178 122.573 120.400 -0.009 0.000 2.502 36 D HA 0.056 4.697 4.640 0.001 0.000 0.249 36 D C 1.018 177.338 176.300 0.033 0.000 1.188 36 D CA 0.481 54.483 54.000 0.002 0.000 0.890 36 D CB 0.834 41.629 40.800 -0.009 0.000 1.140 36 D HN 0.152 nan 8.370 nan 0.000 0.505 37 T N 4.252 118.838 114.554 0.054 0.000 2.684 37 T HA -0.198 4.153 4.350 0.001 0.000 0.267 37 T C 1.630 176.378 174.700 0.080 0.000 1.036 37 T CA 1.341 63.499 62.100 0.097 0.000 1.148 37 T CB -0.029 68.900 68.868 0.102 0.000 0.863 37 T HN 0.512 nan 8.240 nan 0.000 0.436 38 K N 0.601 121.029 120.400 0.047 0.000 2.281 38 K HA -0.033 4.288 4.320 0.001 0.000 0.203 38 K C 2.113 178.725 176.600 0.019 0.000 1.046 38 K CA 0.815 57.121 56.287 0.032 0.000 0.938 38 K CB -0.218 32.291 32.500 0.016 0.000 0.737 38 K HN 0.239 nan 8.250 nan 0.000 0.458 39 V N 1.389 121.311 119.914 0.013 0.000 2.403 39 V HA -0.112 4.009 4.120 0.001 0.000 0.239 39 V C 2.163 178.249 176.094 -0.013 0.000 1.041 39 V CA 0.910 63.200 62.300 -0.017 0.000 1.051 39 V CB -0.340 31.461 31.823 -0.037 0.000 0.704 39 V HN 0.216 nan 8.190 nan 0.000 0.472 40 L N 1.215 122.458 121.223 0.034 0.000 2.079 40 L HA -0.193 4.148 4.340 0.001 0.000 0.210 40 L C 2.744 179.725 176.870 0.184 0.000 1.081 40 L CA 2.143 57.038 54.840 0.093 0.000 0.752 40 L CB -0.843 41.324 42.059 0.180 0.000 0.896 40 L HN 0.602 nan 8.230 nan 0.000 0.433 41 S N -1.746 114.052 115.700 0.163 0.000 2.419 41 S HA -0.164 4.307 4.470 0.001 0.000 0.233 41 S C 1.835 176.494 174.600 0.097 0.000 1.016 41 S CA 1.715 60.016 58.200 0.169 0.000 0.974 41 S CB -0.251 63.026 63.200 0.129 0.000 0.786 41 S HN 0.357 nan 8.310 nan 0.000 0.492 42 T N 1.437 116.002 114.554 0.018 0.000 3.009 42 T HA 0.330 4.681 4.350 0.001 0.000 0.258 42 T C 1.553 176.170 174.700 -0.139 0.000 1.063 42 T CA 0.724 62.798 62.100 -0.043 0.000 1.139 42 T CB -0.252 68.583 68.868 -0.055 0.000 0.890 42 T HN 0.378 nan 8.240 nan 0.000 0.471 43 I N 0.523 120.952 120.570 -0.235 0.000 2.315 43 I HA -0.078 4.093 4.170 0.001 0.000 0.248 43 I C 1.671 177.318 176.117 -0.782 0.000 1.117 43 I CA 1.227 62.209 61.300 -0.531 0.000 1.404 43 I CB -0.303 37.356 38.000 -0.569 0.000 1.071 43 I HN 0.163 nan 8.210 nan 0.000 0.419 44 F N 0.767 120.478 119.950 -0.399 0.000 2.333 44 F HA -0.160 4.367 4.527 0.001 0.000 0.300 44 F C 2.485 178.158 175.800 -0.211 0.000 1.083 44 F CA 1.217 58.992 58.000 -0.376 0.000 1.395 44 F CB -0.325 38.430 39.000 -0.408 0.000 1.056 44 F HN 0.093 nan 8.300 nan 0.000 0.529 45 E N 0.276 120.488 120.200 0.020 0.000 2.016 45 E HA -0.146 4.205 4.350 0.001 0.000 0.190 45 E C 2.415 179.076 176.600 0.102 0.000 0.985 45 E CA 0.990 57.445 56.400 0.091 0.000 0.802 45 E CB -0.435 29.274 29.700 0.015 0.000 0.762 45 E HN 0.335 nan 8.360 nan 0.000 0.448 46 L N 0.445 121.632 121.223 -0.061 0.000 2.051 46 L HA -0.236 4.105 4.340 0.001 0.000 0.214 46 L C 2.578 179.537 176.870 0.149 0.000 1.076 46 L CA 1.164 55.991 54.840 -0.021 0.000 0.758 46 L CB -0.628 41.329 42.059 -0.169 0.000 0.890 46 L HN 0.091 nan 8.230 nan 0.000 0.433 47 F N 0.313 120.308 119.950 0.075 0.000 2.126 47 F HA -0.199 4.329 4.527 0.001 0.000 0.299 47 F C 2.806 178.730 175.800 0.208 0.000 1.096 47 F CA 1.255 59.328 58.000 0.122 0.000 1.255 47 F CB -1.202 37.876 39.000 0.130 0.000 0.997 47 F HN 0.000 nan 8.300 nan 0.000 0.479 48 S N -0.417 115.561 115.700 0.464 0.000 2.402 48 S HA -0.163 4.307 4.470 0.001 0.000 0.229 48 S C 2.174 176.924 174.600 0.249 0.000 1.021 48 S CA 0.820 59.260 58.200 0.400 0.000 0.974 48 S CB -0.335 63.144 63.200 0.464 0.000 0.800 48 S HN 0.331 nan 8.310 nan 0.000 0.484 49 R N 1.777 122.477 120.500 0.334 0.000 2.105 49 R HA -0.083 4.258 4.340 0.001 0.000 0.239 49 R C -1.094 175.262 176.300 0.094 0.000 1.135 49 R CA 1.522 57.773 56.100 0.252 0.000 0.967 49 R CB -1.136 29.468 30.300 0.508 0.000 0.861 49 R HN 0.355 nan 8.270 nan 0.000 0.442 50 P HA -0.045 nan 4.420 nan 0.000 0.221 50 P C 1.481 178.811 177.300 0.050 0.000 1.155 50 P CA 0.996 64.145 63.100 0.082 0.000 0.812 50 P CB -0.066 31.688 31.700 0.091 0.000 0.801 51 I N -0.443 120.169 120.570 0.071 0.000 2.286 51 I HA -0.192 3.979 4.170 0.001 0.000 0.248 51 I C 2.493 178.613 176.117 0.005 0.000 1.115 51 I CA 1.253 62.589 61.300 0.061 0.000 1.392 51 I CB -0.451 37.625 38.000 0.126 0.000 1.065 51 I HN -0.158 nan 8.210 nan 0.000 0.418 52 I N 0.339 120.861 120.570 -0.080 0.000 2.193 52 I HA -0.258 3.913 4.170 0.001 0.000 0.240 52 I C 2.253 178.302 176.117 -0.112 0.000 1.084 52 I CA 1.394 62.588 61.300 -0.176 0.000 1.365 52 I CB -0.875 36.813 38.000 -0.520 0.000 1.064 52 I HN 0.336 nan 8.210 nan 0.000 0.410 53 N N 1.425 120.064 118.700 -0.101 0.000 2.061 53 N HA -0.269 4.472 4.740 0.001 0.000 0.193 53 N C 1.928 177.446 175.510 0.013 0.000 1.030 53 N CA 1.605 54.637 53.050 -0.029 0.000 0.856 53 N CB -0.212 38.279 38.487 0.005 0.000 1.023 53 N HN 0.371 nan 8.380 nan 0.000 0.424 54 K N 0.802 121.214 120.400 0.020 0.000 2.152 54 K HA -0.120 4.200 4.320 0.001 0.000 0.206 54 K C 1.827 178.462 176.600 0.058 0.000 1.048 54 K CA 0.958 57.266 56.287 0.035 0.000 0.933 54 K CB 0.105 32.623 32.500 0.031 0.000 0.721 54 K HN 0.051 nan 8.250 nan 0.000 0.447 55 I N 1.272 121.884 120.570 0.069 0.000 2.296 55 I HA -0.089 4.082 4.170 0.001 0.000 0.242 55 I C 2.640 178.883 176.117 0.209 0.000 1.087 55 I CA 1.231 62.612 61.300 0.135 0.000 1.393 55 I CB -1.704 36.365 38.000 0.115 0.000 1.093 55 I HN 0.203 nan 8.210 nan 0.000 0.421 56 A N 0.647 123.546 122.820 0.132 0.000 1.873 56 A HA -0.262 4.058 4.320 0.001 0.000 0.218 56 A C 2.310 180.034 177.584 0.234 0.000 1.193 56 A CA 1.989 54.132 52.037 0.176 0.000 0.629 56 A CB -0.881 18.162 19.000 0.072 0.000 0.826 56 A HN 0.461 nan 8.150 nan 0.000 0.447 57 E N 0.359 120.638 120.200 0.132 0.000 2.171 57 E HA -0.244 4.106 4.350 0.001 0.000 0.197 57 E C 1.629 178.280 176.600 0.086 0.000 0.997 57 E CA 1.700 58.155 56.400 0.091 0.000 0.810 57 E CB -0.146 29.584 29.700 0.050 0.000 0.738 57 E HN 0.807 nan 8.360 nan 0.000 0.467 58 K N -1.075 119.383 120.400 0.098 0.000 2.504 58 K HA -0.009 4.311 4.320 0.001 0.000 0.199 58 K C 0.741 177.312 176.600 -0.047 0.000 1.028 58 K CA 0.452 56.750 56.287 0.018 0.000 1.164 58 K CB 0.175 32.663 32.500 -0.021 0.000 0.877 58 K HN 0.070 nan 8.250 nan 0.000 0.508 59 H N -0.304 118.824 119.070 0.096 0.000 3.480 59 H HA 0.147 4.703 4.556 0.001 0.000 0.257 59 H C 0.249 175.609 175.328 0.053 0.000 1.196 59 H CA 0.305 56.425 56.048 0.121 0.000 1.100 59 H CB 1.525 31.439 29.762 0.252 0.000 1.683 59 H HN 0.488 nan 8.280 nan 0.000 0.702 60 G N 1.470 110.338 108.800 0.114 0.000 2.272 60 G HA2 -0.300 3.661 3.960 0.001 0.000 0.280 60 G HA3 -0.300 3.661 3.960 0.001 0.000 0.280 60 G C -0.635 174.191 174.900 -0.124 0.000 1.067 60 G CA 0.127 45.214 45.100 -0.020 0.000 0.902 60 G HN 0.306 nan 8.290 nan 0.000 0.500 61 Y N -1.151 119.151 120.300 0.003 0.000 2.420 61 Y HA 0.701 5.252 4.550 0.001 0.000 0.334 61 Y C 1.092 176.918 175.900 -0.123 0.000 1.094 61 Y CA -0.953 57.114 58.100 -0.055 0.000 1.126 61 Y CB 1.227 39.669 38.460 -0.029 0.000 1.217 61 Y HN 0.194 nan 8.280 nan 0.000 0.462 62 I N 2.290 122.811 120.570 -0.082 0.000 2.566 62 I HA 0.403 4.574 4.170 0.001 0.000 0.303 62 I C -0.870 175.131 176.117 -0.193 0.000 0.983 62 I CA -0.790 60.360 61.300 -0.249 0.000 1.235 62 I CB 1.353 39.020 38.000 -0.554 0.000 1.386 62 I HN 0.209 nan 8.210 nan 0.000 0.494 63 V N 4.469 124.326 119.914 -0.096 0.000 2.715 63 V HA 0.420 4.540 4.120 0.001 0.000 0.310 63 V C -0.500 175.658 176.094 0.106 0.000 1.054 63 V CA -0.654 61.664 62.300 0.030 0.000 0.928 63 V CB 1.890 33.759 31.823 0.077 0.000 1.007 63 V HN 0.664 nan 8.190 nan 0.000 0.437 64 E N 2.181 122.513 120.200 0.219 0.000 2.234 64 E HA 0.543 4.894 4.350 0.001 0.000 0.266 64 E C -1.184 175.550 176.600 0.223 0.000 0.877 64 E CA -0.570 55.989 56.400 0.265 0.000 0.758 64 E CB 2.669 32.622 29.700 0.421 0.000 1.170 64 E HN 0.677 nan 8.360 nan 0.000 0.415 65 E N 2.585 122.864 120.200 0.132 0.000 2.238 65 E HA 0.377 4.728 4.350 0.001 0.000 0.267 65 E C -2.420 174.169 176.600 -0.019 0.000 0.887 65 E CA -2.193 54.220 56.400 0.020 0.000 0.769 65 E CB 1.975 31.678 29.700 0.004 0.000 1.187 65 E HN 0.246 nan 8.360 nan 0.000 0.416 66 P HA 0.105 nan 4.420 nan 0.000 0.274 66 P C -0.051 177.186 177.300 -0.105 0.000 1.237 66 P CA -0.231 62.817 63.100 -0.086 0.000 0.793 66 P CB 1.035 32.687 31.700 -0.079 0.000 0.977 67 K N 0.283 120.596 120.400 -0.145 0.000 2.244 67 K HA 0.059 4.380 4.320 0.001 0.000 0.200 67 K C 0.333 176.831 176.600 -0.171 0.000 1.052 67 K CA 0.764 56.973 56.287 -0.130 0.000 0.980 67 K CB 0.054 32.485 32.500 -0.114 0.000 0.838 67 K HN 0.344 nan 8.250 nan 0.000 0.481 68 Q N 1.184 120.802 119.800 -0.303 0.000 2.288 68 Q HA 0.049 4.389 4.340 0.001 0.000 0.254 68 Q C 0.302 176.198 176.000 -0.173 0.000 0.932 68 Q CA -0.079 55.531 55.803 -0.322 0.000 0.902 68 Q CB 1.545 29.832 28.738 -0.752 0.000 1.203 68 Q HN 0.246 nan 8.270 nan 0.000 0.415 69 Q N 1.978 121.728 119.800 -0.082 0.000 2.472 69 Q HA -0.105 4.235 4.340 0.001 0.000 0.208 69 Q C -0.460 175.559 176.000 0.031 0.000 0.958 69 Q CA 1.041 56.825 55.803 -0.033 0.000 0.932 69 Q CB 0.261 28.981 28.738 -0.029 0.000 1.007 69 Q HN 0.661 nan 8.270 nan 0.000 0.508 70 N N 0.111 118.872 118.700 0.102 0.000 2.458 70 N HA 0.144 4.884 4.740 0.001 0.000 0.274 70 N C -1.280 174.445 175.510 0.358 0.000 1.242 70 N CA -0.375 52.788 53.050 0.188 0.000 0.904 70 N CB 0.013 38.572 38.487 0.120 0.000 1.206 70 N HN 0.076 nan 8.380 nan 0.000 0.510 71 H N -0.593 118.505 119.070 0.046 0.000 2.679 71 H HA 0.429 4.985 4.556 0.001 0.000 0.367 71 H C -1.431 173.964 175.328 0.112 0.000 1.162 71 H CA -1.040 55.058 56.048 0.083 0.000 1.181 71 H CB 1.063 30.849 29.762 0.041 0.000 1.693 71 H HN 0.219 nan 8.280 nan 0.000 0.538 72 Y N 3.490 123.858 120.300 0.114 0.000 2.387 72 Y HA 0.503 5.054 4.550 0.001 0.000 0.330 72 Y C -2.867 173.003 175.900 -0.051 0.000 1.133 72 Y CA -2.379 55.736 58.100 0.025 0.000 1.152 72 Y CB 1.540 40.023 38.460 0.038 0.000 1.215 72 Y HN 0.473 nan 8.280 nan 0.000 0.466 73 P HA 0.254 nan 4.420 nan 0.000 0.288 73 P C -0.550 176.520 177.300 -0.383 0.000 1.297 73 P CA -0.304 62.164 63.100 -1.054 0.000 0.864 73 P CB 1.715 32.586 31.700 -1.381 0.000 1.237 74 D N -0.476 119.732 120.400 -0.320 0.000 2.104 74 D HA -0.105 4.536 4.640 0.001 0.000 0.194 74 D C 0.417 176.399 176.300 -0.530 0.000 0.994 74 D CA 1.846 55.610 54.000 -0.393 0.000 0.830 74 D CB -0.480 40.036 40.800 -0.473 0.000 0.959 74 D HN 0.273 nan 8.370 nan 0.000 0.452 75 F N -0.040 119.884 119.950 -0.043 0.000 2.507 75 F HA 0.415 4.942 4.527 0.001 0.000 0.327 75 F C 0.195 176.004 175.800 0.016 0.000 1.068 75 F CA -0.751 57.253 58.000 0.006 0.000 0.965 75 F CB 2.208 41.225 39.000 0.029 0.000 1.192 75 F HN -0.417 nan 8.300 nan 0.000 0.476 76 T N 3.649 118.402 114.554 0.332 0.000 3.160 76 T HA 0.353 4.704 4.350 0.001 0.000 0.344 76 T C -1.000 173.840 174.700 0.234 0.000 0.981 76 T CA -0.482 61.792 62.100 0.289 0.000 1.170 76 T CB 0.233 69.336 68.868 0.393 0.000 1.016 76 T HN 0.075 nan 8.240 nan 0.000 0.492 77 L N 4.239 125.519 121.223 0.095 0.000 2.319 77 L HA 0.604 4.945 4.340 0.001 0.000 0.280 77 L C -0.191 176.762 176.870 0.139 0.000 1.099 77 L CA -0.463 54.385 54.840 0.014 0.000 0.828 77 L CB -0.480 41.440 42.059 -0.231 0.000 1.150 77 L HN 0.683 nan 8.230 nan 0.000 0.442 78 Y N 0.896 121.294 120.300 0.163 0.000 2.571 78 Y HA 0.628 5.179 4.550 0.001 0.000 0.341 78 Y C -0.902 175.117 175.900 0.198 0.000 1.076 78 Y CA -1.540 56.659 58.100 0.164 0.000 1.029 78 Y CB 1.410 39.816 38.460 -0.091 0.000 1.308 78 Y HN 0.484 nan 8.280 nan 0.000 0.461 79 K N 4.381 124.928 120.400 0.245 0.000 2.293 79 K HA 0.407 4.728 4.320 0.001 0.000 0.267 79 K C -2.261 174.391 176.600 0.087 0.000 1.010 79 K CA -2.358 53.858 56.287 -0.117 0.000 0.875 79 K CB 1.477 33.758 32.500 -0.365 0.000 1.106 79 K HN 0.470 nan 8.250 nan 0.000 0.450 80 P HA -0.077 nan 4.420 nan 0.000 0.222 80 P C 0.262 177.576 177.300 0.022 0.000 1.147 80 P CA 0.885 64.055 63.100 0.116 0.000 0.790 80 P CB 0.314 32.070 31.700 0.092 0.000 0.780 81 S N -0.578 115.105 115.700 -0.027 0.000 2.607 81 S HA 0.013 4.484 4.470 0.001 0.000 0.224 81 S C 0.484 175.061 174.600 -0.039 0.000 0.969 81 S CA 0.508 58.685 58.200 -0.039 0.000 0.927 81 S CB -0.611 62.555 63.200 -0.057 0.000 0.772 81 S HN 0.321 nan 8.310 nan 0.000 0.533 82 E N 0.268 120.448 120.200 -0.034 0.000 3.152 82 E HA 0.074 4.425 4.350 0.001 0.000 0.320 82 E C -2.510 174.060 176.600 -0.050 0.000 1.108 82 E CA -0.766 55.610 56.400 -0.040 0.000 1.032 82 E CB 0.994 30.674 29.700 -0.033 0.000 1.351 82 E HN 0.111 nan 8.360 nan 0.000 0.391 83 P HA -0.130 nan 4.420 nan 0.000 0.221 83 P C 0.736 177.862 177.300 -0.290 0.000 1.145 83 P CA 1.046 64.021 63.100 -0.208 0.000 0.795 83 P CB 0.256 31.820 31.700 -0.227 0.000 0.775 84 N N -0.811 117.775 118.700 -0.191 0.000 2.383 84 N HA 0.017 4.758 4.740 0.001 0.000 0.192 84 N C 0.133 175.538 175.510 -0.175 0.000 1.141 84 N CA 0.279 53.215 53.050 -0.191 0.000 0.851 84 N CB -0.288 38.125 38.487 -0.122 0.000 0.976 84 N HN -0.110 nan 8.380 nan 0.000 0.465 85 K N 0.401 120.709 120.400 -0.153 0.000 2.655 85 K HA 0.253 4.574 4.320 0.001 0.000 0.213 85 K C -0.888 175.629 176.600 -0.138 0.000 1.126 85 K CA -0.165 56.058 56.287 -0.107 0.000 1.076 85 K CB 0.367 32.853 32.500 -0.024 0.000 1.644 85 K HN -0.035 nan 8.250 nan 0.000 0.523 86 K N 1.043 121.261 120.400 -0.304 0.000 2.172 86 K HA 0.441 4.762 4.320 0.001 0.000 0.276 86 K C -0.485 175.912 176.600 -0.339 0.000 1.013 86 K CA -0.463 55.563 56.287 -0.435 0.000 0.913 86 K CB 1.200 33.113 32.500 -0.978 0.000 1.055 86 K HN 0.206 nan 8.250 nan 0.000 0.461 87 I N 2.207 122.634 120.570 -0.238 0.000 2.474 87 I HA 0.352 4.523 4.170 0.001 0.000 0.294 87 I C -0.582 175.444 176.117 -0.152 0.000 1.005 87 I CA -0.428 60.672 61.300 -0.332 0.000 1.113 87 I CB 1.936 39.547 38.000 -0.649 0.000 1.289 87 I HN 0.649 nan 8.210 nan 0.000 0.436 88 A N 7.632 130.324 122.820 -0.213 0.000 2.325 88 A HA 0.884 5.204 4.320 0.001 0.000 0.333 88 A C -0.715 176.821 177.584 -0.079 0.000 1.155 88 A CA -0.492 51.494 52.037 -0.086 0.000 0.814 88 A CB 0.798 19.741 19.000 -0.095 0.000 1.206 88 A HN 0.598 nan 8.150 nan 0.000 0.482 89 I N 1.377 121.975 120.570 0.047 0.000 2.534 89 I HA 0.403 4.573 4.170 0.001 0.000 0.288 89 I C -1.623 174.606 176.117 0.187 0.000 1.077 89 I CA -0.566 60.865 61.300 0.218 0.000 1.051 89 I CB 2.232 40.413 38.000 0.302 0.000 1.234 89 I HN 0.486 nan 8.210 nan 0.000 0.425 90 D N 5.194 125.709 120.400 0.192 0.000 2.896 90 D HA 0.527 5.167 4.640 0.001 0.000 0.241 90 D C -0.785 175.612 176.300 0.162 0.000 1.188 90 D CA -0.275 53.810 54.000 0.142 0.000 0.879 90 D CB 2.551 43.453 40.800 0.170 0.000 1.553 90 D HN 0.187 nan 8.370 nan 0.000 0.515 91 I N 2.891 123.561 120.570 0.167 0.000 2.416 91 I HA 0.214 4.385 4.170 0.001 0.000 0.288 91 I C 0.045 176.246 176.117 0.140 0.000 1.051 91 I CA -0.045 61.360 61.300 0.175 0.000 1.375 91 I CB 0.375 38.520 38.000 0.241 0.000 1.407 91 I HN -0.052 nan 8.210 nan 0.000 0.516 92 K N 4.511 124.967 120.400 0.092 0.000 2.471 92 K HA 0.600 4.921 4.320 0.001 0.000 0.252 92 K C -0.492 176.266 176.600 0.263 0.000 0.938 92 K CA -0.650 55.738 56.287 0.167 0.000 0.796 92 K CB 1.927 34.505 32.500 0.131 0.000 1.161 92 K HN 0.718 nan 8.250 nan 0.000 0.425 93 T N -1.627 113.084 114.554 0.263 0.000 2.908 93 T HA 0.774 5.124 4.350 0.001 0.000 0.290 93 T C -0.225 174.428 174.700 -0.079 0.000 1.034 93 T CA -0.674 61.512 62.100 0.142 0.000 1.010 93 T CB 2.207 71.127 68.868 0.087 0.000 1.068 93 T HN 0.328 nan 8.240 nan 0.000 0.481 94 T N 0.800 115.167 114.554 -0.312 0.000 2.840 94 T HA 0.601 4.951 4.350 0.001 0.000 0.317 94 T C -2.035 172.262 174.700 -0.672 0.000 1.401 94 T CA -0.784 60.980 62.100 -0.559 0.000 1.028 94 T CB 1.212 69.474 68.868 -1.011 0.000 1.317 94 T HN 0.864 nan 8.240 nan 0.000 0.495 95 Y N 0.066 119.921 120.300 -0.742 0.000 2.630 95 Y HA 0.898 5.449 4.550 0.001 0.000 0.337 95 Y C -0.395 175.246 175.900 -0.431 0.000 1.051 95 Y CA -0.750 56.833 58.100 -0.861 0.000 1.121 95 Y CB 1.599 39.543 38.460 -0.860 0.000 1.299 95 Y HN 0.775 nan 8.280 nan 0.000 0.498 96 T N -1.218 113.194 114.554 -0.237 0.000 2.853 96 T HA 0.413 4.764 4.350 0.001 0.000 0.311 96 T C -0.960 173.786 174.700 0.076 0.000 1.307 96 T CA -0.849 61.147 62.100 -0.173 0.000 1.019 96 T CB 1.730 70.487 68.868 -0.185 0.000 1.264 96 T HN 0.787 nan 8.240 nan 0.000 0.497 97 N N 0.203 118.947 118.700 0.074 0.000 2.530 97 N HA 0.181 4.922 4.740 0.001 0.000 0.216 97 N C -0.314 175.235 175.510 0.065 0.000 1.031 97 N CA -0.174 52.940 53.050 0.105 0.000 1.063 97 N CB 0.010 38.563 38.487 0.112 0.000 1.346 97 N HN 0.536 nan 8.380 nan 0.000 0.515 98 K N 2.030 122.455 120.400 0.042 0.000 2.351 98 K HA 0.044 4.365 4.320 0.001 0.000 0.287 98 K C -0.678 175.940 176.600 0.030 0.000 1.068 98 K CA 0.184 56.493 56.287 0.037 0.000 0.998 98 K CB 0.325 32.844 32.500 0.032 0.000 0.968 98 K HN 0.211 nan 8.250 nan 0.000 0.464 99 E N 3.053 123.275 120.200 0.036 0.000 2.522 99 E HA -0.210 4.141 4.350 0.001 0.000 0.268 99 E C 0.327 176.944 176.600 0.028 0.000 1.114 99 E CA 0.603 57.020 56.400 0.027 0.000 1.074 99 E CB -0.486 29.233 29.700 0.031 0.000 1.070 99 E HN 0.776 nan 8.360 nan 0.000 0.448 100 N N -0.230 118.489 118.700 0.032 0.000 2.495 100 N HA -0.163 4.577 4.740 0.001 0.000 0.313 100 N C -0.785 174.777 175.510 0.087 0.000 0.827 100 N CA 0.148 53.243 53.050 0.075 0.000 1.191 100 N CB -0.250 38.289 38.487 0.087 0.000 2.383 100 N HN 0.169 nan 8.380 nan 0.000 1.206 101 E N 2.044 122.263 120.200 0.031 0.000 2.599 101 E HA -0.094 4.257 4.350 0.001 0.000 0.277 101 E C -0.483 176.041 176.600 -0.128 0.000 1.168 101 E CA 0.128 56.517 56.400 -0.018 0.000 1.074 101 E CB 0.492 30.175 29.700 -0.029 0.000 1.062 101 E HN 0.249 nan 8.360 nan 0.000 0.472 102 K N 0.440 120.731 120.400 -0.182 0.000 2.156 102 K HA 0.238 4.558 4.320 0.001 0.000 0.242 102 K C 0.466 176.959 176.600 -0.178 0.000 1.033 102 K CA -0.016 56.121 56.287 -0.251 0.000 0.878 102 K CB 0.239 32.737 32.500 -0.003 0.000 1.057 102 K HN 0.581 nan 8.250 nan 0.000 0.505 103 I N -2.053 118.367 120.570 -0.250 0.000 3.042 103 I HA 0.599 4.769 4.170 0.001 0.000 0.310 103 I C -1.387 174.383 176.117 -0.578 0.000 1.117 103 I CA -0.961 60.113 61.300 -0.377 0.000 1.003 103 I CB 2.380 40.214 38.000 -0.277 0.000 1.228 103 I HN 0.425 nan 8.210 nan 0.000 0.443 104 K N 2.748 122.841 120.400 -0.512 0.000 2.550 104 K HA 0.632 4.953 4.320 0.001 0.000 0.252 104 K C -2.214 174.198 176.600 -0.314 0.000 0.943 104 K CA -0.298 55.807 56.287 -0.304 0.000 0.806 104 K CB 2.068 34.371 32.500 -0.327 0.000 1.289 104 K HN 0.584 nan 8.250 nan 0.000 0.435 105 F N 0.193 120.126 119.950 -0.027 0.000 2.661 105 F HA 0.546 5.074 4.527 0.001 0.000 0.347 105 F C 0.034 175.843 175.800 0.014 0.000 1.086 105 F CA -0.611 57.383 58.000 -0.010 0.000 1.016 105 F CB 2.393 41.411 39.000 0.031 0.000 1.368 105 F HN 0.439 nan 8.300 nan 0.000 0.505 106 T N 0.198 114.887 114.554 0.225 0.000 2.930 106 T HA 0.585 4.936 4.350 0.001 0.000 0.313 106 T C -1.072 173.699 174.700 0.119 0.000 1.019 106 T CA -0.659 61.508 62.100 0.111 0.000 1.004 106 T CB 0.058 68.959 68.868 0.055 0.000 0.987 106 T HN 0.480 nan 8.240 nan 0.000 0.456 107 L N 2.371 123.643 121.223 0.082 0.000 2.494 107 L HA 0.744 5.085 4.340 0.001 0.000 0.251 107 L C 1.010 177.899 176.870 0.033 0.000 1.119 107 L CA -0.621 54.275 54.840 0.094 0.000 1.026 107 L CB -0.519 41.613 42.059 0.122 0.000 1.370 107 L HN 1.161 nan 8.230 nan 0.000 0.426 108 G N 0.590 109.404 108.800 0.025 0.000 2.814 108 G HA2 0.006 3.967 3.960 0.001 0.000 0.677 108 G HA3 0.006 3.967 3.960 0.001 0.000 0.677 108 G C -0.077 174.703 174.900 -0.199 0.000 1.429 108 G CA -0.559 44.510 45.100 -0.051 0.000 0.868 108 G HN 0.809 nan 8.290 nan 0.000 0.553 109 G N -0.990 107.634 108.800 -0.292 0.000 2.356 109 G HA2 0.650 4.611 3.960 0.001 0.000 0.298 109 G HA3 0.650 4.611 3.960 0.001 0.000 0.298 109 G C 0.425 175.036 174.900 -0.482 0.000 1.145 109 G CA 0.321 45.180 45.100 -0.401 0.000 0.850 109 G HN 1.673 nan 8.290 nan 0.000 0.487 110 Y N 0.364 120.453 120.300 -0.352 0.000 2.496 110 Y HA 0.323 4.874 4.550 0.001 0.000 0.313 110 Y C 1.321 177.092 175.900 -0.215 0.000 1.184 110 Y CA -0.177 57.749 58.100 -0.290 0.000 1.275 110 Y CB -0.124 38.273 38.460 -0.105 0.000 1.103 110 Y HN 0.418 nan 8.280 nan 0.000 0.513 111 T N -3.792 110.583 114.554 -0.298 0.000 3.328 111 T HA 0.285 4.636 4.350 0.001 0.000 0.305 111 T C 0.656 175.206 174.700 -0.251 0.000 0.939 111 T CA 0.227 62.206 62.100 -0.203 0.000 0.950 111 T CB -0.601 68.159 68.868 -0.179 0.000 1.182 111 T HN 0.382 nan 8.240 nan 0.000 0.545 112 S N 1.489 116.954 115.700 -0.392 0.000 4.089 112 S HA 0.377 4.847 4.470 0.001 0.000 0.191 112 S C 1.426 175.782 174.600 -0.406 0.000 0.964 112 S CA 0.100 58.081 58.200 -0.365 0.000 1.612 112 S CB -0.962 62.039 63.200 -0.331 0.000 0.736 112 S HN 0.319 nan 8.310 nan 0.000 0.773 113 F N 1.552 121.307 119.950 -0.324 0.000 2.307 113 F HA 0.228 4.756 4.527 0.001 0.000 0.301 113 F C 1.963 177.366 175.800 -0.661 0.000 1.076 113 F CA 0.508 58.248 58.000 -0.432 0.000 1.383 113 F CB -0.887 37.814 39.000 -0.498 0.000 1.055 113 F HN 0.177 nan 8.300 nan 0.000 0.526 114 I N 1.353 121.317 120.570 -1.009 0.000 2.916 114 I HA -0.150 4.021 4.170 0.001 0.000 0.267 114 I C 1.361 177.303 176.117 -0.292 0.000 1.263 114 I CA 1.159 62.044 61.300 -0.692 0.000 1.471 114 I CB -0.472 37.139 38.000 -0.648 0.000 1.089 114 I HN 0.401 nan 8.210 nan 0.000 0.468 115 R N -0.048 120.319 120.500 -0.221 0.000 2.538 115 R HA 0.157 4.497 4.340 0.001 0.000 0.372 115 R C 0.427 176.707 176.300 -0.033 0.000 0.950 115 R CA 0.103 56.155 56.100 -0.080 0.000 1.168 115 R CB -0.208 30.056 30.300 -0.060 0.000 1.542 115 R HN 0.254 nan 8.270 nan 0.000 0.536 116 N N 0.031 118.714 118.700 -0.028 0.000 2.162 116 N HA 0.015 4.756 4.740 0.001 0.000 0.232 116 N C 0.109 175.658 175.510 0.066 0.000 1.361 116 N CA -0.098 52.961 53.050 0.016 0.000 0.786 116 N CB -0.131 38.351 38.487 -0.007 0.000 1.290 116 N HN 0.225 nan 8.380 nan 0.000 0.505 117 N N -0.767 118.003 118.700 0.116 0.000 2.886 117 N HA -0.286 4.454 4.740 0.001 0.000 0.223 117 N C -0.511 175.116 175.510 0.194 0.000 0.828 117 N CA 2.267 55.440 53.050 0.204 0.000 1.180 117 N CB -1.138 37.453 38.487 0.173 0.000 0.972 117 N HN 0.597 nan 8.380 nan 0.000 0.616 118 T N -2.902 111.726 114.554 0.123 0.000 3.326 118 T HA 0.215 4.566 4.350 0.001 0.000 0.302 118 T C -0.086 174.649 174.700 0.058 0.000 0.908 118 T CA -0.317 61.853 62.100 0.116 0.000 0.933 118 T CB 0.605 69.529 68.868 0.093 0.000 1.194 118 T HN 0.263 nan 8.240 nan 0.000 0.585 119 K N 2.721 123.137 120.400 0.028 0.000 2.378 119 K HA 0.344 4.665 4.320 0.001 0.000 0.288 119 K C 0.094 176.650 176.600 -0.073 0.000 1.057 119 K CA 0.309 56.570 56.287 -0.043 0.000 0.971 119 K CB -0.540 31.920 32.500 -0.066 0.000 0.975 119 K HN 0.189 nan 8.250 nan 0.000 0.475 120 N N 1.929 120.482 118.700 -0.246 0.000 2.747 120 N HA -0.237 4.503 4.740 0.001 0.000 0.249 120 N C -1.056 174.307 175.510 -0.244 0.000 1.107 120 N CA 1.031 53.789 53.050 -0.486 0.000 0.707 120 N CB -1.177 37.164 38.487 -0.243 0.000 1.054 120 N HN 0.616 nan 8.380 nan 0.000 0.555 121 I N -0.807 119.702 120.570 -0.102 0.000 2.569 121 I HA 0.269 4.440 4.170 0.001 0.000 0.296 121 I C 1.219 177.420 176.117 0.141 0.000 1.028 121 I CA -0.884 60.465 61.300 0.080 0.000 1.082 121 I CB 1.490 39.537 38.000 0.079 0.000 1.264 121 I HN -0.178 nan 8.210 nan 0.000 0.429 122 V N 6.594 126.609 119.914 0.169 0.000 2.515 122 V HA -0.128 3.992 4.120 0.001 0.000 0.250 122 V C -0.222 175.744 176.094 -0.214 0.000 1.058 122 V CA 1.487 63.805 62.300 0.031 0.000 1.064 122 V CB -0.687 31.158 31.823 0.038 0.000 0.675 122 V HN 0.603 nan 8.190 nan 0.000 0.461 123 Y N -2.304 118.158 120.300 0.271 0.000 2.677 123 Y HA 0.526 5.077 4.550 0.001 0.000 0.334 123 Y C -2.685 173.388 175.900 0.289 0.000 1.154 123 Y CA -2.850 55.371 58.100 0.202 0.000 1.070 123 Y CB 1.250 39.741 38.460 0.053 0.000 1.294 123 Y HN -0.174 nan 8.280 nan 0.000 0.475 124 P HA 0.130 nan 4.420 nan 0.000 0.279 124 P C 0.496 178.084 177.300 0.480 0.000 1.239 124 P CA -0.117 63.195 63.100 0.354 0.000 0.789 124 P CB 0.524 32.366 31.700 0.237 0.000 0.933 125 F N 3.487 123.607 119.950 0.283 0.000 2.176 125 F HA -0.285 4.242 4.527 0.001 0.000 0.301 125 F C 1.497 177.492 175.800 0.325 0.000 1.071 125 F CA 2.433 60.607 58.000 0.290 0.000 1.289 125 F CB -0.620 38.511 39.000 0.218 0.000 1.028 125 F HN 0.349 nan 8.300 nan 0.000 0.494 126 D N -0.902 119.634 120.400 0.226 0.000 2.312 126 D HA -0.188 4.452 4.640 0.001 0.000 0.211 126 D C 1.416 177.732 176.300 0.027 0.000 0.964 126 D CA 1.049 55.092 54.000 0.071 0.000 0.877 126 D CB -1.034 39.820 40.800 0.090 0.000 0.924 126 D HN 0.498 nan 8.370 nan 0.000 0.515 127 Q N -0.998 118.836 119.800 0.057 0.000 2.365 127 Q HA 0.073 4.414 4.340 0.001 0.000 0.203 127 Q C -0.528 175.310 176.000 -0.269 0.000 0.929 127 Q CA 0.045 55.772 55.803 -0.126 0.000 0.948 127 Q CB 0.089 28.691 28.738 -0.226 0.000 1.043 127 Q HN 0.398 nan 8.270 nan 0.000 0.505 128 Y N -0.514 119.707 120.300 -0.130 0.000 2.341 128 Y HA 0.215 4.765 4.550 0.001 0.000 0.337 128 Y C 0.940 176.682 175.900 -0.263 0.000 1.014 128 Y CA -0.598 57.364 58.100 -0.230 0.000 1.111 128 Y CB 1.072 39.363 38.460 -0.281 0.000 1.194 128 Y HN -0.124 nan 8.280 nan 0.000 0.462 129 I N 1.435 121.918 120.570 -0.146 0.000 2.385 129 I HA 0.166 4.337 4.170 0.001 0.000 0.244 129 I C 0.832 176.878 176.117 -0.119 0.000 1.089 129 I CA 0.480 61.713 61.300 -0.111 0.000 1.410 129 I CB 0.048 37.994 38.000 -0.091 0.000 1.117 129 I HN 0.560 nan 8.210 nan 0.000 0.429 130 A N 0.078 122.745 122.820 -0.255 0.000 2.365 130 A HA 0.630 4.951 4.320 0.001 0.000 0.318 130 A C -1.062 176.193 177.584 -0.547 0.000 1.091 130 A CA -0.364 51.517 52.037 -0.259 0.000 0.763 130 A CB 0.552 19.386 19.000 -0.277 0.000 1.248 130 A HN 0.255 nan 8.150 nan 0.000 0.442 131 H N 1.569 120.636 119.070 -0.005 0.000 2.708 131 H HA 0.299 4.856 4.556 0.001 0.000 0.320 131 H C -1.458 174.024 175.328 0.255 0.000 0.991 131 H CA -0.280 55.824 56.048 0.093 0.000 1.243 131 H CB 0.906 30.823 29.762 0.258 0.000 1.446 131 H HN 0.681 nan 8.280 nan 0.000 0.502 132 W N 2.964 124.390 121.300 0.210 0.000 2.570 132 W HA 0.356 5.017 4.660 0.001 0.000 0.337 132 W C -0.333 176.259 176.519 0.121 0.000 1.067 132 W CA -0.957 56.468 57.345 0.134 0.000 1.229 132 W CB 1.091 30.592 29.460 0.068 0.000 1.355 132 W HN 0.322 nan 8.180 nan 0.000 0.555 133 I N 4.265 125.023 120.570 0.315 0.000 2.382 133 I HA 0.305 4.475 4.170 0.001 0.000 0.286 133 I C -0.105 176.007 176.117 -0.008 0.000 1.002 133 I CA -2.131 59.261 61.300 0.155 0.000 1.135 133 I CB 0.626 38.702 38.000 0.126 0.000 1.288 133 I HN 0.191 nan 8.210 nan 0.000 0.448 134 I N 5.724 126.233 120.570 -0.102 0.000 2.306 134 I HA 0.421 4.592 4.170 0.001 0.000 0.288 134 I C 0.797 176.503 176.117 -0.685 0.000 1.036 134 I CA -0.326 60.768 61.300 -0.343 0.000 1.221 134 I CB 1.181 39.087 38.000 -0.157 0.000 1.385 134 I HN 0.640 nan 8.210 nan 0.000 0.472 135 G N 5.711 113.629 108.800 -1.471 0.000 2.356 135 G HA2 0.570 4.530 3.960 0.001 0.000 0.322 135 G HA3 0.570 4.530 3.960 0.001 0.000 0.322 135 G C -1.361 172.761 174.900 -1.296 0.000 1.125 135 G CA -0.242 43.876 45.100 -1.637 0.000 0.885 135 G HN 0.404 nan 8.290 nan 0.000 0.467 136 Y N 0.717 120.697 120.300 -0.534 0.000 2.393 136 Y HA 0.547 5.097 4.550 0.001 0.000 0.341 136 Y C 0.236 175.975 175.900 -0.269 0.000 0.988 136 Y CA -0.714 57.076 58.100 -0.516 0.000 1.078 136 Y CB 2.633 40.519 38.460 -0.956 0.000 1.203 136 Y HN 0.398 nan 8.280 nan 0.000 0.453 137 V N 3.269 123.149 119.914 -0.056 0.000 2.960 137 V HA 0.654 4.775 4.120 0.001 0.000 0.315 137 V C -1.231 174.827 176.094 -0.060 0.000 1.087 137 V CA -1.210 61.030 62.300 -0.100 0.000 0.982 137 V CB 1.935 33.757 31.823 -0.002 0.000 1.039 137 V HN 0.708 nan 8.190 nan 0.000 0.437 138 Y N -1.041 119.218 120.300 -0.068 0.000 2.662 138 Y HA 0.655 5.206 4.550 0.001 0.000 0.334 138 Y C -0.845 175.102 175.900 0.078 0.000 1.185 138 Y CA -1.055 57.029 58.100 -0.027 0.000 1.074 138 Y CB 1.120 39.497 38.460 -0.139 0.000 1.330 138 Y HN 0.408 nan 8.280 nan 0.000 0.458 139 T N 3.590 118.362 114.554 0.363 0.000 2.767 139 T HA 0.558 4.908 4.350 0.001 0.000 0.288 139 T C -0.434 174.537 174.700 0.451 0.000 0.963 139 T CA -0.709 61.571 62.100 0.299 0.000 1.019 139 T CB 0.161 69.140 68.868 0.185 0.000 0.923 139 T HN 0.791 nan 8.240 nan 0.000 0.468 140 R N 2.082 122.825 120.500 0.405 0.000 2.532 140 R HA 0.615 4.956 4.340 0.001 0.000 0.295 140 R C -0.942 175.470 176.300 0.187 0.000 0.968 140 R CA -0.796 55.520 56.100 0.360 0.000 0.916 140 R CB 0.567 31.101 30.300 0.390 0.000 1.124 140 R HN 0.298 nan 8.270 nan 0.000 0.463 141 V N 3.823 123.816 119.914 0.132 0.000 2.442 141 V HA 0.044 4.165 4.120 0.001 0.000 0.272 141 V C 0.965 177.092 176.094 0.056 0.000 0.989 141 V CA 0.652 62.998 62.300 0.077 0.000 1.123 141 V CB -0.968 30.881 31.823 0.042 0.000 1.008 141 V HN 0.974 nan 8.190 nan 0.000 0.469 142 A N 5.253 128.111 122.820 0.064 0.000 2.632 142 A HA 0.267 4.588 4.320 0.001 0.000 0.229 142 A C 1.400 179.002 177.584 0.029 0.000 1.047 142 A CA 1.120 53.188 52.037 0.051 0.000 0.754 142 A CB -0.308 18.727 19.000 0.058 0.000 0.969 142 A HN 1.263 nan 8.150 nan 0.000 0.509 143 T N -0.168 114.399 114.554 0.021 0.000 13.989 143 T HA -0.224 4.127 4.350 0.001 0.000 0.419 143 T C 0.207 174.906 174.700 -0.002 0.000 1.441 143 T CA 1.766 63.873 62.100 0.012 0.000 2.338 143 T CB -0.872 68.006 68.868 0.016 0.000 2.768 143 T HN 2.082 nan 8.240 nan 0.000 0.355 144 R N 0.919 121.420 120.500 0.001 0.000 7.995 144 R HA 0.433 4.774 4.340 0.001 0.000 0.256 144 R C -2.199 174.101 176.300 -0.001 0.000 0.802 144 R CA -0.103 55.994 56.100 -0.006 0.000 1.968 144 R CB -0.054 30.236 30.300 -0.017 0.000 1.186 144 R HN 0.611 nan 8.270 nan 0.000 0.950 145 K N 1.606 122.005 120.400 -0.001 0.000 2.656 145 K HA 0.546 4.867 4.320 0.001 0.000 0.241 145 K C -0.039 176.562 176.600 0.002 0.000 0.967 145 K CA -0.149 56.140 56.287 0.004 0.000 0.946 145 K CB 0.944 33.449 32.500 0.009 0.000 1.164 145 K HN 0.419 nan 8.250 nan 0.000 0.459 146 S N 1.167 116.869 115.700 0.004 0.000 2.371 146 S HA 0.112 4.582 4.470 0.001 0.000 0.219 146 S C -0.103 174.514 174.600 0.029 0.000 1.040 146 S CA 0.122 58.326 58.200 0.007 0.000 0.958 146 S CB -0.342 62.859 63.200 0.002 0.000 0.860 146 S HN 0.683 nan 8.310 nan 0.000 0.487 147 S N -0.171 115.548 115.700 0.032 0.000 3.663 147 S HA -0.129 4.341 4.470 0.001 0.000 0.779 147 S C -0.556 174.082 174.600 0.064 0.000 1.254 147 S CA 0.449 58.676 58.200 0.046 0.000 1.164 147 S CB -0.676 62.561 63.200 0.060 0.000 0.532 147 S HN 0.992 nan 8.310 nan 0.000 0.505 148 L N -0.672 120.588 121.223 0.062 0.000 2.999 148 L HA 0.637 4.978 4.340 0.001 0.000 0.263 148 L C -0.144 176.773 176.870 0.077 0.000 1.320 148 L CA -0.432 54.456 54.840 0.081 0.000 0.913 148 L CB 0.602 42.698 42.059 0.062 0.000 1.296 148 L HN 0.289 nan 8.230 nan 0.000 0.546 149 K N 1.401 121.853 120.400 0.087 0.000 2.130 149 K HA 0.483 4.804 4.320 0.001 0.000 0.268 149 K C -0.281 176.342 176.600 0.039 0.000 0.983 149 K CA -0.094 56.189 56.287 -0.006 0.000 0.893 149 K CB 1.862 34.266 32.500 -0.161 0.000 1.066 149 K HN 0.442 nan 8.250 nan 0.000 0.450 150 T N 1.182 115.678 114.554 -0.097 0.000 3.254 150 T HA 0.263 4.614 4.350 0.001 0.000 0.385 150 T C 0.485 175.104 174.700 -0.135 0.000 1.528 150 T CA -0.657 61.350 62.100 -0.155 0.000 1.212 150 T CB -0.461 68.209 68.868 -0.329 0.000 1.145 150 T HN 0.292 nan 8.240 nan 0.000 0.631 151 Y N 2.761 122.965 120.300 -0.159 0.000 2.834 151 Y HA 0.318 4.868 4.550 0.001 0.000 0.507 151 Y C 1.312 177.132 175.900 -0.134 0.000 1.363 151 Y CA 0.276 58.304 58.100 -0.120 0.000 2.186 151 Y CB 0.014 38.419 38.460 -0.091 0.000 1.786 151 Y HN 0.952 nan 8.280 nan 0.000 0.696 152 N N -2.725 116.048 118.700 0.121 0.000 4.107 152 N HA 0.017 4.757 4.740 0.001 0.000 0.213 152 N C 0.138 175.663 175.510 0.025 0.000 1.216 152 N CA -0.199 52.865 53.050 0.023 0.000 0.925 152 N CB 0.072 38.550 38.487 -0.014 0.000 1.541 152 N HN 0.692 nan 8.380 nan 0.000 0.524 153 I N 0.949 121.518 120.570 -0.002 0.000 2.317 153 I HA -0.452 3.718 4.170 0.001 0.000 0.252 153 I C 0.396 176.513 176.117 -0.001 0.000 1.018 153 I CA 2.298 63.594 61.300 -0.007 0.000 1.330 153 I CB -0.370 37.623 38.000 -0.011 0.000 1.014 153 I HN 0.678 nan 8.210 nan 0.000 0.439 154 N N 0.689 119.394 118.700 0.008 0.000 2.300 154 N HA -0.103 4.638 4.740 0.001 0.000 0.179 154 N C 0.934 176.460 175.510 0.026 0.000 1.016 154 N CA 1.151 54.207 53.050 0.010 0.000 0.876 154 N CB -0.129 38.361 38.487 0.005 0.000 0.979 154 N HN 0.621 nan 8.380 nan 0.000 0.432 155 E N 0.940 121.175 120.200 0.058 0.000 2.403 155 E HA 0.033 4.383 4.350 0.001 0.000 0.188 155 E C 1.133 177.780 176.600 0.079 0.000 1.056 155 E CA -0.275 56.196 56.400 0.118 0.000 0.892 155 E CB 0.118 29.957 29.700 0.232 0.000 1.049 155 E HN 0.080 nan 8.360 nan 0.000 0.465 156 L N 1.619 122.846 121.223 0.006 0.000 2.270 156 L HA -0.239 4.102 4.340 0.001 0.000 0.217 156 L C 1.438 178.257 176.870 -0.084 0.000 1.107 156 L CA 1.646 56.453 54.840 -0.055 0.000 0.772 156 L CB -0.332 41.701 42.059 -0.043 0.000 0.902 156 L HN 0.212 nan 8.230 nan 0.000 0.439 157 N N -0.969 117.706 118.700 -0.042 0.000 2.402 157 N HA -0.083 4.657 4.740 0.001 0.000 0.174 157 N C 1.443 176.926 175.510 -0.045 0.000 1.027 157 N CA 0.746 53.769 53.050 -0.045 0.000 0.891 157 N CB 0.084 38.558 38.487 -0.020 0.000 1.016 157 N HN 0.426 nan 8.380 nan 0.000 0.439 158 E N 0.991 121.198 120.200 0.012 0.000 2.409 158 E HA 0.050 4.400 4.350 0.001 0.000 0.198 158 E C 0.220 176.765 176.600 -0.092 0.000 1.024 158 E CA 0.276 56.729 56.400 0.087 0.000 0.861 158 E CB 0.010 29.893 29.700 0.306 0.000 0.788 158 E HN 0.392 nan 8.360 nan 0.000 0.521 159 I N 2.360 122.648 120.570 -0.470 0.000 2.533 159 I HA 0.107 4.278 4.170 0.001 0.000 0.284 159 I C -2.070 173.832 176.117 -0.358 0.000 1.109 159 I CA -2.084 58.755 61.300 -0.767 0.000 1.412 159 I CB 0.182 37.659 38.000 -0.871 0.000 1.396 159 I HN -0.236 nan 8.210 nan 0.000 0.543 160 P HA 0.209 nan 4.420 nan 0.000 0.271 160 P C -0.860 176.333 177.300 -0.178 0.000 1.216 160 P CA -0.333 62.677 63.100 -0.150 0.000 0.771 160 P CB 0.586 32.237 31.700 -0.080 0.000 0.864 161 K N 4.053 124.357 120.400 -0.161 0.000 2.098 161 K HA 0.291 4.611 4.320 0.001 0.000 0.258 161 K C -1.348 175.110 176.600 -0.236 0.000 0.973 161 K CA -1.438 54.712 56.287 -0.228 0.000 0.898 161 K CB 0.585 32.960 32.500 -0.208 0.000 1.057 161 K HN 0.324 nan 8.250 nan 0.000 0.447 162 P HA -0.057 nan 4.420 nan 0.000 0.227 162 P C -0.698 176.509 177.300 -0.156 0.000 1.161 162 P CA 1.086 64.023 63.100 -0.272 0.000 0.788 162 P CB 0.169 31.683 31.700 -0.311 0.000 0.822 163 Y N -0.791 119.468 120.300 -0.068 0.000 2.715 163 Y HA 0.785 5.336 4.550 0.001 0.000 0.331 163 Y C -0.425 175.504 175.900 0.048 0.000 1.197 163 Y CA -2.381 55.713 58.100 -0.009 0.000 1.079 163 Y CB 0.543 38.898 38.460 -0.176 0.000 1.298 163 Y HN -0.224 nan 8.280 nan 0.000 0.477 164 K N -1.150 119.510 120.400 0.433 0.000 2.579 164 K HA 0.648 4.968 4.320 0.001 0.000 0.284 164 K C -0.220 176.534 176.600 0.256 0.000 0.990 164 K CA -0.513 55.951 56.287 0.295 0.000 0.880 164 K CB 1.370 33.974 32.500 0.174 0.000 1.488 164 K HN 1.767 nan 8.250 nan 0.000 0.425 165 G N 0.651 109.563 108.800 0.186 0.000 2.363 165 G HA2 -0.170 3.791 3.960 0.001 0.000 0.286 165 G HA3 -0.170 3.791 3.960 0.001 0.000 0.286 165 G C -0.241 174.740 174.900 0.135 0.000 0.975 165 G CA 0.150 45.330 45.100 0.133 0.000 1.309 165 G HN 0.477 nan 8.290 nan 0.000 0.491 166 V N 1.055 121.068 119.914 0.165 0.000 2.775 166 V HA 0.529 4.650 4.120 0.001 0.000 0.299 166 V C 0.788 176.920 176.094 0.064 0.000 1.062 166 V CA 0.223 62.607 62.300 0.141 0.000 1.063 166 V CB 1.659 33.619 31.823 0.228 0.000 0.994 166 V HN 0.584 nan 8.190 nan 0.000 0.483 167 K N 1.957 122.353 120.400 -0.007 0.000 2.435 167 K HA 0.805 5.126 4.320 0.001 0.000 0.251 167 K C -1.701 174.819 176.600 -0.132 0.000 0.954 167 K CA -0.562 55.676 56.287 -0.081 0.000 0.820 167 K CB 2.551 34.920 32.500 -0.217 0.000 1.292 167 K HN 0.412 nan 8.250 nan 0.000 0.436 168 V N 3.574 123.369 119.914 -0.198 0.000 3.049 168 V HA 0.771 4.892 4.120 0.001 0.000 0.309 168 V C -1.998 173.901 176.094 -0.326 0.000 1.148 168 V CA -0.592 61.362 62.300 -0.577 0.000 0.990 168 V CB 1.676 32.942 31.823 -0.929 0.000 1.039 168 V HN 0.714 nan 8.190 nan 0.000 0.430 169 F N 4.249 123.967 119.950 -0.387 0.000 2.631 169 F HA 0.851 5.378 4.527 0.001 0.000 0.308 169 F C -1.654 174.002 175.800 -0.240 0.000 1.097 169 F CA -1.331 56.526 58.000 -0.239 0.000 0.952 169 F CB 1.638 40.448 39.000 -0.318 0.000 1.307 169 F HN 0.549 nan 8.300 nan 0.000 0.450 170 L N 3.009 124.311 121.223 0.131 0.000 2.362 170 L HA 0.846 5.187 4.340 0.001 0.000 0.275 170 L C -0.959 175.913 176.870 0.003 0.000 0.998 170 L CA -0.130 54.697 54.840 -0.022 0.000 0.820 170 L CB 1.760 43.726 42.059 -0.155 0.000 1.270 170 L HN 0.985 nan 8.230 nan 0.000 0.415 171 Q N 2.042 121.842 119.800 -0.000 0.000 2.687 171 Q HA 0.395 4.735 4.340 0.001 0.000 0.295 171 Q C -1.950 174.072 176.000 0.036 0.000 0.920 171 Q CA -0.558 55.226 55.803 -0.033 0.000 0.766 171 Q CB 1.585 30.317 28.738 -0.010 0.000 1.467 171 Q HN 0.744 nan 8.270 nan 0.000 0.415 172 D N 1.142 121.551 120.400 0.015 0.000 2.304 172 D HA 0.204 4.844 4.640 0.001 0.000 0.247 172 D C 0.407 176.737 176.300 0.050 0.000 1.089 172 D CA -0.392 53.703 54.000 0.159 0.000 0.910 172 D CB 0.970 41.903 40.800 0.223 0.000 1.199 172 D HN 0.462 nan 8.370 nan 0.000 0.426 173 K N 1.592 122.099 120.400 0.178 0.000 2.032 173 K HA -0.130 4.191 4.320 0.001 0.000 0.209 173 K C 1.790 178.235 176.600 -0.260 0.000 1.048 173 K CA 1.218 57.537 56.287 0.053 0.000 0.927 173 K CB -0.097 32.517 32.500 0.190 0.000 0.712 173 K HN 0.778 nan 8.250 nan 0.000 0.441 174 W N 0.684 121.719 121.300 -0.441 0.000 2.465 174 W HA -0.064 4.596 4.660 0.001 0.000 0.268 174 W C 1.036 177.379 176.519 -0.293 0.000 1.242 174 W CA 0.333 57.231 57.345 -0.744 0.000 1.248 174 W CB -0.623 28.603 29.460 -0.390 0.000 1.118 174 W HN -0.175 nan 8.180 nan 0.000 0.587 175 V N 2.913 122.214 119.914 -1.022 0.000 2.788 175 V HA -0.212 3.909 4.120 0.001 0.000 0.251 175 V C 2.282 178.043 176.094 -0.556 0.000 1.068 175 V CA 1.822 63.498 62.300 -1.041 0.000 1.090 175 V CB -0.537 30.687 31.823 -0.998 0.000 0.710 175 V HN 0.313 nan 8.190 nan 0.000 0.467 176 I N -1.754 118.584 120.570 -0.387 0.000 3.956 176 I HA 0.530 4.700 4.170 0.001 0.000 0.333 176 I C 1.079 177.112 176.117 -0.140 0.000 1.302 176 I CA -0.113 61.008 61.300 -0.298 0.000 1.122 176 I CB -0.182 37.719 38.000 -0.165 0.000 1.013 176 I HN 0.060 nan 8.210 nan 0.000 0.405 177 A N 1.341 124.117 122.820 -0.073 0.000 2.327 177 A HA 0.729 5.050 4.320 0.001 0.000 0.255 177 A C 0.542 178.254 177.584 0.213 0.000 1.099 177 A CA 0.328 52.467 52.037 0.168 0.000 0.801 177 A CB 0.042 19.249 19.000 0.344 0.000 1.062 177 A HN 0.469 nan 8.150 nan 0.000 0.496 178 G N -1.433 107.577 108.800 0.351 0.000 3.262 178 G HA2 0.516 4.476 3.960 0.001 0.000 0.229 178 G HA3 0.516 4.476 3.960 0.001 0.000 0.229 178 G C -0.511 174.505 174.900 0.193 0.000 1.280 178 G CA 0.362 45.552 45.100 0.150 0.000 0.951 178 G HN 0.666 nan 8.290 nan 0.000 0.589 179 D N -0.976 119.419 120.400 -0.008 0.000 2.503 179 D HA 0.166 4.807 4.640 0.001 0.000 0.218 179 D C 0.500 176.888 176.300 0.147 0.000 1.183 179 D CA 0.026 53.898 54.000 -0.213 0.000 0.827 179 D CB 0.411 41.016 40.800 -0.326 0.000 1.034 179 D HN 0.199 nan 8.370 nan 0.000 0.510 180 L N 0.570 121.995 121.223 0.337 0.000 2.319 180 L HA 0.741 5.081 4.340 0.001 0.000 0.267 180 L C 0.414 177.521 176.870 0.394 0.000 1.011 180 L CA -1.544 53.504 54.840 0.346 0.000 0.818 180 L CB 1.765 43.964 42.059 0.232 0.000 1.316 180 L HN -0.131 nan 8.230 nan 0.000 0.432 181 A N 0.598 123.589 122.820 0.285 0.000 2.386 181 A HA 0.461 4.781 4.320 0.001 0.000 0.246 181 A C 1.053 178.699 177.584 0.103 0.000 1.089 181 A CA 0.476 52.607 52.037 0.156 0.000 0.790 181 A CB 0.371 19.540 19.000 0.280 0.000 1.042 181 A HN 0.963 nan 8.150 nan 0.000 0.497 182 G N -0.676 108.144 108.800 0.034 0.000 2.510 182 G HA2 0.344 4.305 3.960 0.001 0.000 0.212 182 G HA3 0.344 4.305 3.960 0.001 0.000 0.212 182 G C 0.684 175.615 174.900 0.052 0.000 1.151 182 G CA 1.195 46.317 45.100 0.035 0.000 0.817 182 G HN 1.584 nan 8.290 nan 0.000 0.534 183 S N -2.450 113.286 115.700 0.060 0.000 2.671 183 S HA 0.684 5.155 4.470 0.001 0.000 0.277 183 S C 0.571 175.229 174.600 0.096 0.000 1.165 183 S CA 0.301 58.537 58.200 0.061 0.000 0.822 183 S CB 1.392 64.608 63.200 0.027 0.000 1.150 183 S HN 0.425 nan 8.310 nan 0.000 0.479 184 G N 1.241 110.090 108.800 0.080 0.000 2.850 184 G HA2 0.087 4.047 3.960 0.001 0.000 0.207 184 G HA3 0.087 4.047 3.960 0.001 0.000 0.207 184 G C 1.082 176.014 174.900 0.053 0.000 1.174 184 G CA 0.555 45.718 45.100 0.106 0.000 0.844 184 G HN 0.806 nan 8.290 nan 0.000 0.635 185 N N 1.717 120.432 118.700 0.024 0.000 2.348 185 N HA -0.112 4.628 4.740 0.001 0.000 0.185 185 N C 1.680 177.168 175.510 -0.037 0.000 1.019 185 N CA 2.258 55.306 53.050 -0.003 0.000 0.880 185 N CB -0.960 37.528 38.487 0.000 0.000 0.965 185 N HN 0.379 nan 8.380 nan 0.000 0.437 186 T N -5.327 109.200 114.554 -0.046 0.000 3.069 186 T HA 0.143 4.494 4.350 0.001 0.000 0.252 186 T C 0.197 174.796 174.700 -0.167 0.000 1.053 186 T CA -0.044 62.006 62.100 -0.084 0.000 0.964 186 T CB -0.705 68.131 68.868 -0.053 0.000 1.005 186 T HN 0.101 nan 8.240 nan 0.000 0.532 187 T N 2.939 117.378 114.554 -0.193 0.000 3.177 187 T HA -0.175 4.176 4.350 0.001 0.000 0.439 187 T C -0.446 173.965 174.700 -0.482 0.000 0.771 187 T CA 0.455 62.272 62.100 -0.472 0.000 2.254 187 T CB -1.838 66.592 68.868 -0.730 0.000 1.667 187 T HN 0.681 nan 8.240 nan 0.000 0.619 188 N N 0.872 119.483 118.700 -0.148 0.000 2.335 188 N HA 0.522 5.263 4.740 0.001 0.000 0.304 188 N C 0.230 175.639 175.510 -0.169 0.000 1.135 188 N CA -0.952 52.015 53.050 -0.138 0.000 0.817 188 N CB 1.397 39.829 38.487 -0.091 0.000 1.294 188 N HN 0.344 nan 8.380 nan 0.000 0.497 189 I N 0.834 121.183 120.570 -0.367 0.000 2.696 189 I HA 0.088 4.259 4.170 0.001 0.000 0.284 189 I C 1.051 176.944 176.117 -0.374 0.000 1.129 189 I CA 0.043 60.860 61.300 -0.806 0.000 1.410 189 I CB 0.739 38.322 38.000 -0.696 0.000 1.399 189 I HN 0.512 nan 8.210 nan 0.000 0.579 190 G N 4.052 112.686 108.800 -0.278 0.000 2.343 190 G HA2 0.389 4.349 3.960 0.001 0.000 0.319 190 G HA3 0.389 4.349 3.960 0.001 0.000 0.319 190 G C -0.177 174.802 174.900 0.132 0.000 1.126 190 G CA -0.382 44.735 45.100 0.028 0.000 0.889 190 G HN 0.662 nan 8.290 nan 0.000 0.457 191 S N 2.479 118.286 115.700 0.179 0.000 2.634 191 S HA 0.383 4.853 4.470 0.001 0.000 0.261 191 S C 0.717 175.428 174.600 0.185 0.000 1.271 191 S CA -0.717 57.623 58.200 0.234 0.000 0.985 191 S CB 0.705 64.164 63.200 0.432 0.000 0.968 191 S HN 0.648 nan 8.310 nan 0.000 0.568 192 I N 0.728 121.343 120.570 0.074 0.000 2.836 192 I HA 0.110 4.280 4.170 0.001 0.000 0.285 192 I C 0.358 176.523 176.117 0.079 0.000 1.174 192 I CA -0.196 61.082 61.300 -0.035 0.000 1.405 192 I CB 0.557 38.392 38.000 -0.275 0.000 1.385 192 I HN 0.892 nan 8.210 nan 0.000 0.594 193 H N 6.258 125.334 119.070 0.009 0.000 2.588 193 H HA 0.511 5.068 4.556 0.001 0.000 0.223 193 H C -0.005 175.322 175.328 -0.001 0.000 1.804 193 H CA -0.039 56.031 56.048 0.037 0.000 1.269 193 H CB 0.183 29.950 29.762 0.007 0.000 1.670 193 H HN 0.698 nan 8.280 nan 0.000 0.539 194 A N 1.799 124.703 122.820 0.140 0.000 3.754 194 A HA 0.417 4.738 4.320 0.001 0.000 0.177 194 A C -0.714 176.909 177.584 0.066 0.000 1.197 194 A CA -0.474 51.632 52.037 0.114 0.000 1.373 194 A CB 0.835 19.828 19.000 -0.011 0.000 1.583 194 A HN 0.570 nan 8.150 nan 0.000 0.668 195 H N -1.572 117.605 119.070 0.177 0.000 2.600 195 H HA 0.291 4.847 4.556 0.001 0.000 0.357 195 H C 0.225 175.729 175.328 0.293 0.000 1.106 195 H CA -0.217 55.954 56.048 0.203 0.000 1.193 195 H CB 1.445 31.283 29.762 0.125 0.000 1.594 195 H HN 0.698 nan 8.280 nan 0.000 0.526 196 Y N 3.826 124.286 120.300 0.267 0.000 2.066 196 Y HA -0.493 4.057 4.550 0.001 0.000 0.235 196 Y C 2.552 178.558 175.900 0.177 0.000 1.262 196 Y CA 2.936 61.143 58.100 0.178 0.000 1.032 196 Y CB -0.032 38.502 38.460 0.123 0.000 0.832 196 Y HN 0.647 nan 8.280 nan 0.000 0.520 197 K N 0.005 120.544 120.400 0.232 0.000 2.077 197 K HA -0.302 4.018 4.320 0.001 0.000 0.213 197 K C 1.752 178.301 176.600 -0.085 0.000 1.051 197 K CA 2.322 58.638 56.287 0.049 0.000 0.929 197 K CB -0.646 31.939 32.500 0.141 0.000 0.715 197 K HN 0.575 nan 8.250 nan 0.000 0.451 198 D N -0.108 120.265 120.400 -0.045 0.000 2.172 198 D HA -0.200 4.441 4.640 0.001 0.000 0.196 198 D C 1.877 177.964 176.300 -0.355 0.000 0.999 198 D CA 1.378 55.266 54.000 -0.187 0.000 0.856 198 D CB -0.391 40.281 40.800 -0.214 0.000 0.934 198 D HN 0.269 nan 8.370 nan 0.000 0.453 199 F N 0.845 120.527 119.950 -0.448 0.000 2.102 199 F HA -0.174 4.354 4.527 0.001 0.000 0.298 199 F C 2.620 178.011 175.800 -0.682 0.000 1.105 199 F CA 0.664 58.221 58.000 -0.739 0.000 1.239 199 F CB -0.704 37.496 39.000 -1.332 0.000 0.991 199 F HN -0.165 nan 8.300 nan 0.000 0.474 200 V N -0.305 119.349 119.914 -0.432 0.000 2.358 200 V HA -0.222 3.899 4.120 0.001 0.000 0.246 200 V C 2.166 178.133 176.094 -0.211 0.000 1.047 200 V CA 1.762 63.886 62.300 -0.295 0.000 1.035 200 V CB -0.719 30.979 31.823 -0.208 0.000 0.658 200 V HN 0.307 nan 8.190 nan 0.000 0.452 201 E N 0.775 120.855 120.200 -0.201 0.000 2.110 201 E HA -0.081 4.270 4.350 0.001 0.000 0.193 201 E C 1.775 178.251 176.600 -0.207 0.000 0.988 201 E CA 1.096 57.395 56.400 -0.169 0.000 0.804 201 E CB -0.399 29.212 29.700 -0.149 0.000 0.745 201 E HN 0.744 nan 8.360 nan 0.000 0.458 202 G N 2.343 110.973 108.800 -0.283 0.000 2.289 202 G HA2 -0.303 3.658 3.960 0.001 0.000 0.280 202 G HA3 -0.303 3.658 3.960 0.001 0.000 0.280 202 G C 0.099 174.814 174.900 -0.308 0.000 1.089 202 G CA 0.617 45.525 45.100 -0.321 0.000 0.939 202 G HN 0.201 nan 8.290 nan 0.000 0.499 203 K N 0.684 120.894 120.400 -0.315 0.000 2.457 203 K HA 0.535 4.856 4.320 0.001 0.000 0.226 203 K C 1.401 177.816 176.600 -0.310 0.000 1.114 203 K CA 0.071 56.200 56.287 -0.262 0.000 1.089 203 K CB -0.428 31.946 32.500 -0.210 0.000 1.739 203 K HN 0.373 nan 8.250 nan 0.000 0.473 204 G N 1.522 110.126 108.800 -0.328 0.000 2.928 204 G HA2 0.222 4.182 3.960 0.001 0.000 0.163 204 G HA3 0.222 4.182 3.960 0.001 0.000 0.163 204 G C 0.573 175.327 174.900 -0.244 0.000 1.573 204 G CA -0.215 44.689 45.100 -0.326 0.000 1.084 204 G HN 0.463 nan 8.290 nan 0.000 0.569 205 I N -2.165 118.257 120.570 -0.247 0.000 4.317 205 I HA 0.293 4.463 4.170 0.001 0.000 0.289 205 I C -0.139 175.871 176.117 -0.178 0.000 1.164 205 I CA -0.293 60.850 61.300 -0.262 0.000 1.312 205 I CB 0.468 38.207 38.000 -0.435 0.000 1.569 205 I HN 0.081 nan 8.210 nan 0.000 0.450 206 F N 2.241 122.201 119.950 0.018 0.000 2.539 206 F HA -0.054 4.474 4.527 0.002 0.000 0.340 206 F C 1.515 177.506 175.800 0.318 0.000 1.185 206 F CA 0.530 58.637 58.000 0.177 0.000 1.333 206 F CB 0.241 39.444 39.000 0.339 0.000 1.152 206 F HN 0.001 nan 8.300 nan 0.000 0.602 207 D N -0.154 120.592 120.400 0.576 0.000 2.201 207 D HA 0.044 4.685 4.640 0.001 0.000 0.209 207 D C 0.241 176.807 176.300 0.444 0.000 0.961 207 D CA 1.068 55.322 54.000 0.423 0.000 0.861 207 D CB 0.325 41.277 40.800 0.252 0.000 0.997 207 D HN 0.338 nan 8.370 nan 0.000 0.486 208 S N -1.055 114.757 115.700 0.186 0.000 2.661 208 S HA 0.166 4.636 4.470 0.001 0.000 0.285 208 S C 0.636 174.754 174.600 -0.805 0.000 1.138 208 S CA -0.746 57.114 58.200 -0.567 0.000 0.855 208 S CB 2.493 65.513 63.200 -0.300 0.000 1.136 208 S HN 0.079 nan 8.310 nan 0.000 0.484 209 E N 0.329 119.640 120.200 -1.482 0.000 2.409 209 E HA -0.170 4.181 4.350 0.001 0.000 0.198 209 E C 0.159 176.619 176.600 -0.234 0.000 1.024 209 E CA 1.275 57.104 56.400 -0.952 0.000 0.861 209 E CB 0.056 29.172 29.700 -0.974 0.000 0.788 209 E HN 0.482 nan 8.360 nan 0.000 0.521 210 D N 0.457 120.711 120.400 -0.244 0.000 2.144 210 D HA -0.134 4.507 4.640 0.001 0.000 0.207 210 D C 1.641 177.895 176.300 -0.076 0.000 0.970 210 D CA 0.823 54.764 54.000 -0.097 0.000 0.853 210 D CB -0.365 40.393 40.800 -0.070 0.000 1.007 210 D HN 0.274 nan 8.370 nan 0.000 0.469 211 E N -0.058 120.101 120.200 -0.069 0.000 2.070 211 E HA -0.219 4.131 4.350 0.001 0.000 0.197 211 E C 2.032 178.322 176.600 -0.517 0.000 1.004 211 E CA 0.896 57.245 56.400 -0.085 0.000 0.805 211 E CB -0.234 29.565 29.700 0.166 0.000 0.744 211 E HN 0.267 nan 8.360 nan 0.000 0.451 212 F N 1.196 120.562 119.950 -0.974 0.000 2.126 212 F HA -0.206 4.322 4.527 0.001 0.000 0.299 212 F C 1.809 177.368 175.800 -0.403 0.000 1.096 212 F CA 1.226 58.437 58.000 -1.315 0.000 1.255 212 F CB -0.298 38.247 39.000 -0.758 0.000 0.997 212 F HN 0.016 nan 8.300 nan 0.000 0.479 213 L N 0.390 121.388 121.223 -0.374 0.000 1.943 213 L HA -0.275 4.066 4.340 0.001 0.000 0.215 213 L C 2.309 179.031 176.870 -0.246 0.000 1.074 213 L CA 2.280 56.937 54.840 -0.305 0.000 0.759 213 L CB -0.951 41.091 42.059 -0.029 0.000 0.888 213 L HN 0.138 nan 8.230 nan 0.000 0.433 214 D N -1.521 118.790 120.400 -0.149 0.000 2.172 214 D HA -0.267 4.374 4.640 0.001 0.000 0.196 214 D C 1.840 178.017 176.300 -0.204 0.000 0.999 214 D CA 1.271 55.239 54.000 -0.054 0.000 0.856 214 D CB -0.065 40.807 40.800 0.120 0.000 0.934 214 D HN 0.263 nan 8.370 nan 0.000 0.453 215 Y N -0.563 119.347 120.300 -0.650 0.000 2.062 215 Y HA -0.210 4.341 4.550 0.001 0.000 0.272 215 Y C 1.841 177.419 175.900 -0.538 0.000 1.117 215 Y CA 1.862 59.436 58.100 -0.877 0.000 1.095 215 Y CB -0.742 37.095 38.460 -1.038 0.000 0.985 215 Y HN 0.079 nan 8.280 nan 0.000 0.479 216 W N 0.384 121.590 121.300 -0.157 0.000 2.468 216 W HA -0.074 4.587 4.660 0.001 0.000 0.262 216 W C 2.421 178.828 176.519 -0.186 0.000 1.241 216 W CA 0.881 58.099 57.345 -0.211 0.000 1.232 216 W CB -0.207 29.049 29.460 -0.339 0.000 1.124 216 W HN -0.019 nan 8.180 nan 0.000 0.597 217 R N 0.135 120.620 120.500 -0.026 0.000 2.235 217 R HA -0.057 4.284 4.340 0.001 0.000 0.213 217 R C 1.392 177.703 176.300 0.018 0.000 1.059 217 R CA 0.814 56.912 56.100 -0.003 0.000 0.997 217 R CB -0.217 30.078 30.300 -0.008 0.000 0.884 217 R HN 0.310 nan 8.270 nan 0.000 0.462 218 N N -0.821 117.867 118.700 -0.020 0.000 2.294 218 N HA -0.064 4.677 4.740 0.001 0.000 0.186 218 N C -0.400 174.965 175.510 -0.241 0.000 1.107 218 N CA -0.029 52.986 53.050 -0.059 0.000 0.884 218 N CB 0.367 38.896 38.487 0.070 0.000 1.030 218 N HN 0.037 nan 8.380 nan 0.000 0.482 219 Y N 3.821 123.881 120.300 -0.401 0.000 2.846 219 Y HA -0.129 4.422 4.550 0.001 0.000 0.352 219 Y C 0.589 176.270 175.900 -0.365 0.000 1.298 219 Y CA 0.296 58.071 58.100 -0.542 0.000 1.634 219 Y CB -0.131 37.981 38.460 -0.580 0.000 1.214 219 Y HN -0.053 nan 8.280 nan 0.000 0.529 220 E N 5.799 125.566 120.200 -0.722 0.000 2.392 220 E HA -0.010 4.340 4.350 0.001 0.000 0.264 220 E C 1.106 177.528 176.600 -0.298 0.000 1.024 220 E CA -0.216 55.921 56.400 -0.438 0.000 0.903 220 E CB 0.641 30.049 29.700 -0.486 0.000 0.963 220 E HN 0.733 nan 8.360 nan 0.000 0.432 221 R N 0.439 120.929 120.500 -0.017 0.000 2.170 221 R HA -0.107 4.234 4.340 0.001 0.000 0.242 221 R C 1.169 177.500 176.300 0.052 0.000 1.145 221 R CA 1.112 57.297 56.100 0.143 0.000 0.984 221 R CB 0.087 30.442 30.300 0.092 0.000 0.869 221 R HN 0.490 nan 8.270 nan 0.000 0.455 222 T N -3.258 111.244 114.554 -0.086 0.000 2.792 222 T HA 0.147 4.498 4.350 0.001 0.000 0.303 222 T C 0.738 175.354 174.700 -0.141 0.000 1.310 222 T CA -0.509 61.548 62.100 -0.073 0.000 1.007 222 T CB 1.774 70.630 68.868 -0.020 0.000 1.335 222 T HN -0.067 nan 8.240 nan 0.000 0.504 223 S N 0.607 116.253 115.700 -0.089 0.000 2.390 223 S HA -0.258 4.213 4.470 0.001 0.000 0.234 223 S C 1.893 176.428 174.600 -0.108 0.000 1.063 223 S CA 2.771 60.916 58.200 -0.091 0.000 1.108 223 S CB -0.562 62.613 63.200 -0.041 0.000 0.975 223 S HN 0.751 nan 8.310 nan 0.000 0.442 224 Q N 0.597 120.346 119.800 -0.086 0.000 1.998 224 Q HA -0.159 4.181 4.340 0.001 0.000 0.209 224 Q C 2.203 178.134 176.000 -0.114 0.000 1.002 224 Q CA 1.770 57.523 55.803 -0.082 0.000 0.858 224 Q CB -0.620 28.081 28.738 -0.062 0.000 0.932 224 Q HN 0.397 nan 8.270 nan 0.000 0.416 225 L N 0.488 121.626 121.223 -0.142 0.000 1.994 225 L HA -0.172 4.169 4.340 0.001 0.000 0.208 225 L C 2.435 179.144 176.870 -0.269 0.000 1.071 225 L CA 2.169 56.898 54.840 -0.183 0.000 0.745 225 L CB -0.881 41.066 42.059 -0.186 0.000 0.892 225 L HN 0.286 nan 8.230 nan 0.000 0.431 226 R N -0.461 119.825 120.500 -0.356 0.000 2.236 226 R HA -0.057 4.283 4.340 0.001 0.000 0.208 226 R C 1.732 177.835 176.300 -0.329 0.000 1.036 226 R CA 1.322 57.129 56.100 -0.489 0.000 1.001 226 R CB -0.764 29.088 30.300 -0.746 0.000 0.896 226 R HN 0.322 nan 8.270 nan 0.000 0.464 227 N N 1.269 119.843 118.700 -0.210 0.000 2.381 227 N HA -0.140 4.601 4.740 0.001 0.000 0.182 227 N C 0.254 175.705 175.510 -0.100 0.000 1.025 227 N CA 1.449 54.422 53.050 -0.127 0.000 0.888 227 N CB 0.097 38.534 38.487 -0.083 0.000 0.965 227 N HN 0.552 nan 8.380 nan 0.000 0.438 228 D N -1.646 118.684 120.400 -0.117 0.000 2.440 228 D HA 0.107 4.747 4.640 0.001 0.000 0.216 228 D C 0.908 177.164 176.300 -0.073 0.000 1.150 228 D CA 0.098 54.056 54.000 -0.071 0.000 0.832 228 D CB 0.425 41.199 40.800 -0.045 0.000 0.992 228 D HN -0.015 nan 8.370 nan 0.000 0.502 229 K N -0.709 119.587 120.400 -0.172 0.000 2.557 229 K HA 0.220 4.540 4.320 0.001 0.000 0.246 229 K C -0.661 175.808 176.600 -0.217 0.000 1.206 229 K CA 0.166 56.286 56.287 -0.279 0.000 0.820 229 K CB 0.783 32.917 32.500 -0.610 0.000 1.588 229 K HN 0.216 nan 8.250 nan 0.000 0.409 230 Y N -1.101 118.968 120.300 -0.385 0.000 2.474 230 Y HA 0.460 5.011 4.550 0.001 0.000 0.326 230 Y C -0.858 174.890 175.900 -0.253 0.000 1.160 230 Y CA -1.071 56.860 58.100 -0.282 0.000 1.056 230 Y CB 0.616 38.892 38.460 -0.307 0.000 1.330 230 Y HN 0.018 nan 8.280 nan 0.000 0.447 231 N N 2.423 121.200 118.700 0.129 0.000 2.194 231 N HA 0.148 4.889 4.740 0.001 0.000 0.231 231 N C -1.485 174.174 175.510 0.249 0.000 1.247 231 N CA 0.151 53.271 53.050 0.116 0.000 0.884 231 N CB 0.280 38.792 38.487 0.042 0.000 1.146 231 N HN 0.953 nan 8.380 nan 0.000 0.516 232 N N -2.000 116.909 118.700 0.348 0.000 4.046 232 N HA 0.054 4.794 4.740 0.001 0.000 0.217 232 N C 0.156 175.840 175.510 0.290 0.000 1.317 232 N CA -0.681 52.536 53.050 0.278 0.000 0.871 232 N CB 0.479 39.044 38.487 0.130 0.000 1.461 232 N HN -0.181 nan 8.380 nan 0.000 0.489 233 I N 0.308 120.933 120.570 0.093 0.000 2.151 233 I HA -0.258 3.912 4.170 0.001 0.000 0.243 233 I C 1.623 177.827 176.117 0.145 0.000 1.080 233 I CA 1.712 63.065 61.300 0.089 0.000 1.339 233 I CB -0.212 37.653 38.000 -0.223 0.000 1.039 233 I HN 0.719 nan 8.210 nan 0.000 0.409 234 S N -0.155 115.586 115.700 0.068 0.000 2.462 234 S HA -0.217 4.254 4.470 0.001 0.000 0.243 234 S C 1.748 176.402 174.600 0.090 0.000 1.003 234 S CA 1.358 59.597 58.200 0.066 0.000 0.970 234 S CB -0.318 62.905 63.200 0.039 0.000 0.762 234 S HN 0.522 nan 8.310 nan 0.000 0.510 235 E N -1.312 118.964 120.200 0.126 0.000 2.244 235 E HA 0.016 4.367 4.350 0.001 0.000 0.196 235 E C 1.565 178.242 176.600 0.127 0.000 0.939 235 E CA 0.065 56.547 56.400 0.136 0.000 0.884 235 E CB -0.091 29.709 29.700 0.167 0.000 0.850 235 E HN 0.593 nan 8.360 nan 0.000 0.481 236 Y N 2.979 123.252 120.300 -0.046 0.000 2.081 236 Y HA -0.309 4.241 4.550 0.001 0.000 0.280 236 Y C 2.079 177.951 175.900 -0.046 0.000 1.163 236 Y CA 1.909 59.839 58.100 -0.284 0.000 1.135 236 Y CB -0.141 38.177 38.460 -0.237 0.000 0.970 236 Y HN -0.112 nan 8.280 nan 0.000 0.498 237 R N 0.397 120.865 120.500 -0.054 0.000 2.292 237 R HA -0.320 4.021 4.340 0.001 0.000 0.223 237 R C 1.722 177.853 176.300 -0.282 0.000 1.088 237 R CA 2.124 58.139 56.100 -0.142 0.000 0.849 237 R CB -1.748 28.576 30.300 0.040 0.000 0.852 237 R HN 0.515 nan 8.270 nan 0.000 0.424 238 N N 0.478 119.137 118.700 -0.067 0.000 2.060 238 N HA -0.252 4.489 4.740 0.001 0.000 0.195 238 N C 1.487 176.921 175.510 -0.126 0.000 1.028 238 N CA 1.836 54.885 53.050 -0.002 0.000 0.861 238 N CB -1.186 37.356 38.487 0.091 0.000 1.029 238 N HN 0.486 nan 8.380 nan 0.000 0.428 239 W N 1.669 122.817 121.300 -0.254 0.000 2.313 239 W HA -0.015 4.646 4.660 0.001 0.000 0.293 239 W C 1.816 178.099 176.519 -0.393 0.000 1.216 239 W CA 0.932 58.134 57.345 -0.238 0.000 1.223 239 W CB -0.345 29.027 29.460 -0.147 0.000 1.138 239 W HN 0.078 nan 8.180 nan 0.000 0.535 240 I N -0.011 120.099 120.570 -0.768 0.000 3.164 240 I HA -0.191 3.979 4.170 0.001 0.000 0.278 240 I C -0.416 175.064 176.117 -1.062 0.000 1.320 240 I CA 1.006 61.661 61.300 -1.074 0.000 1.422 240 I CB -0.456 36.897 38.000 -1.079 0.000 1.066 240 I HN -0.011 nan 8.210 nan 0.000 0.503 241 Y N 0.000 120.088 120.300 -0.353 0.000 2.660 241 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 241 Y CA 0.000 57.955 58.100 -0.241 0.000 1.940 241 Y CB 0.000 38.370 38.460 -0.150 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758