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 2wo6_1_B DATA FIRST_RESID 136 DATA SEQUENCE YNDGYDDDNY DYIVKNGEKW MDRYEIDSLI GKGSFGQVVK AYDRVEQEWV DATA SEQUENCE AIKIIKNKKA FLNQAQIEVR LLELMNKHDT EMKYYIVHLK RHFMFRNHLC DATA SEQUENCE LVFEMLSYNL YDLLRNTNFR GVSLNLTRKF AQQMCTALLF LATPELSIIH DATA SEQUENCE CDLKPENILL CNPKRSAIKI VDFGSSCQLG QRIYQXIQSR FYRSPEVLLG DATA SEQUENCE MPYDLAIDMW SLGCILVEMH TGEPLFSGAN EVDQMNKIVE VLGIPPAHIL DATA SEQUENCE DQAPKARKFF EKLPDGTWNL KKXXXXXREY KPPGTRKLHN ILGVETGGPG DATA SEQUENCE GRRAGESGHT VADYLKFKDL ILRMLDYDPK TRIQPYYALQ HSFFK 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 136 Y HA 0.000 nan 4.550 nan 0.000 0.201 136 Y C 0.000 175.927 175.900 0.046 0.000 1.272 136 Y CA 0.000 58.115 58.100 0.024 0.000 1.940 136 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 137 N N 1.486 120.275 118.700 0.148 0.000 2.714 137 N HA -0.200 4.540 4.740 0.000 0.000 0.253 137 N C -0.002 175.577 175.510 0.116 0.000 1.024 137 N CA 1.369 54.505 53.050 0.142 0.000 0.726 137 N CB -1.813 36.790 38.487 0.193 0.000 0.908 137 N HN 0.753 nan 8.380 nan 0.000 0.542 138 D N -2.635 117.776 120.400 0.018 0.000 2.911 138 D HA -0.148 4.492 4.640 0.000 0.000 0.227 138 D C 1.535 177.688 176.300 -0.245 0.000 1.164 138 D CA 2.659 56.608 54.000 -0.084 0.000 0.782 138 D CB -1.520 39.250 40.800 -0.050 0.000 1.094 138 D HN 2.347 nan 8.370 nan 0.000 0.425 139 G N -1.679 107.039 108.800 -0.137 0.000 2.143 139 G HA2 -0.430 3.530 3.960 0.000 0.000 0.249 139 G HA3 -0.430 3.530 3.960 0.000 0.000 0.249 139 G C 0.675 175.449 174.900 -0.209 0.000 0.981 139 G CA 0.489 45.487 45.100 -0.169 0.000 0.665 139 G HN 0.424 nan 8.290 nan 0.000 0.528 140 Y N 0.881 121.207 120.300 0.043 0.000 2.436 140 Y HA 0.263 4.813 4.550 0.000 0.000 0.288 140 Y C 1.586 177.514 175.900 0.046 0.000 1.112 140 Y CA 0.540 58.654 58.100 0.023 0.000 1.220 140 Y CB 0.222 38.761 38.460 0.132 0.000 1.073 140 Y HN 0.228 nan 8.280 nan 0.000 0.552 141 D N -0.062 120.515 120.400 0.294 0.000 2.437 141 D HA 0.207 4.847 4.640 0.000 0.000 0.259 141 D C -0.406 175.953 176.300 0.100 0.000 1.118 141 D CA -0.350 53.807 54.000 0.261 0.000 1.017 141 D CB 0.875 41.865 40.800 0.317 0.000 1.120 141 D HN 0.103 nan 8.370 nan 0.000 0.541 142 D N -1.967 118.417 120.400 -0.027 0.000 2.616 142 D HA 0.151 4.791 4.640 0.000 0.000 0.260 142 D C 0.306 176.210 176.300 -0.660 0.000 1.158 142 D CA -0.534 53.322 54.000 -0.240 0.000 1.085 142 D CB 0.163 40.855 40.800 -0.180 0.000 1.222 142 D HN 0.187 nan 8.370 nan 0.000 0.626 143 D N -1.566 118.291 120.400 -0.904 0.000 2.371 143 D HA -0.102 4.538 4.640 0.000 0.000 0.221 143 D C 0.522 176.286 176.300 -0.893 0.000 0.986 143 D CA 0.474 53.686 54.000 -1.313 0.000 0.899 143 D CB -0.502 39.806 40.800 -0.820 0.000 0.902 143 D HN 0.304 nan 8.370 nan 0.000 0.530 144 N N -1.400 116.897 118.700 -0.671 0.000 2.235 144 N HA 0.052 4.792 4.740 0.000 0.000 0.231 144 N C -0.738 174.484 175.510 -0.480 0.000 1.177 144 N CA -0.418 52.259 53.050 -0.622 0.000 0.874 144 N CB 0.038 38.359 38.487 -0.277 0.000 1.097 144 N HN 0.011 nan 8.380 nan 0.000 0.518 145 Y N -2.707 117.545 120.300 -0.080 0.000 4.943 145 Y HA -0.252 4.299 4.550 0.000 0.000 0.258 145 Y C -0.462 175.519 175.900 0.134 0.000 0.930 145 Y CA -0.109 58.002 58.100 0.019 0.000 1.902 145 Y CB -2.297 36.157 38.460 -0.011 0.000 1.386 145 Y HN 0.154 nan 8.280 nan 0.000 0.558 146 D N 0.480 120.970 120.400 0.151 0.000 2.302 146 D HA 0.173 4.813 4.640 0.000 0.000 0.248 146 D C 0.079 176.486 176.300 0.179 0.000 1.094 146 D CA -0.354 53.740 54.000 0.157 0.000 0.897 146 D CB 0.493 41.326 40.800 0.054 0.000 1.200 146 D HN 0.188 nan 8.370 nan 0.000 0.429 147 Y N 1.770 122.006 120.300 -0.107 0.000 2.526 147 Y HA 0.124 4.674 4.550 0.000 0.000 0.330 147 Y C 0.384 176.308 175.900 0.039 0.000 1.156 147 Y CA 0.013 58.040 58.100 -0.122 0.000 1.419 147 Y CB 0.269 38.487 38.460 -0.403 0.000 1.250 147 Y HN 0.262 nan 8.280 nan 0.000 0.540 148 I N 7.576 127.909 120.570 -0.396 0.000 2.406 148 I HA 0.048 4.218 4.170 0.000 0.000 0.293 148 I C -0.467 175.525 176.117 -0.208 0.000 1.101 148 I CA -0.294 60.872 61.300 -0.224 0.000 1.334 148 I CB 0.048 37.944 38.000 -0.175 0.000 1.421 148 I HN 0.311 nan 8.210 nan 0.000 0.513 149 V N 7.667 127.638 119.914 0.095 0.000 2.614 149 V HA 0.130 4.250 4.120 0.000 0.000 0.291 149 V C 0.336 176.544 176.094 0.189 0.000 1.049 149 V CA -0.183 62.286 62.300 0.282 0.000 1.038 149 V CB 0.749 32.725 31.823 0.254 0.000 0.980 149 V HN 0.633 nan 8.190 nan 0.000 0.481 150 K N 3.593 124.149 120.400 0.260 0.000 2.463 150 K HA 0.403 4.723 4.320 0.000 0.000 0.255 150 K C -0.718 175.985 176.600 0.171 0.000 0.942 150 K CA -0.825 55.575 56.287 0.187 0.000 0.814 150 K CB 1.269 33.888 32.500 0.199 0.000 1.122 150 K HN 0.586 nan 8.250 nan 0.000 0.425 151 N N 0.937 119.708 118.700 0.118 0.000 2.412 151 N HA 0.026 4.766 4.740 0.000 0.000 0.254 151 N C 1.102 176.671 175.510 0.097 0.000 1.232 151 N CA 1.362 54.468 53.050 0.094 0.000 0.880 151 N CB 0.651 39.181 38.487 0.072 0.000 1.076 151 N HN 0.895 nan 8.380 nan 0.000 0.458 152 G N 0.257 109.107 108.800 0.083 0.000 2.148 152 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 152 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 152 G C 0.092 175.048 174.900 0.094 0.000 0.981 152 G CA 0.328 45.474 45.100 0.077 0.000 0.670 152 G HN 0.695 nan 8.290 nan 0.000 0.528 153 E N 0.329 120.604 120.200 0.125 0.000 2.360 153 E HA 0.451 4.801 4.350 0.000 0.000 0.269 153 E C 0.276 176.948 176.600 0.120 0.000 1.022 153 E CA -0.364 56.158 56.400 0.204 0.000 0.887 153 E CB 0.365 30.295 29.700 0.384 0.000 0.990 153 E HN 0.294 nan 8.360 nan 0.000 0.426 154 K N 4.415 124.932 120.400 0.195 0.000 2.235 154 K HA 0.239 4.559 4.320 0.000 0.000 0.266 154 K C -1.563 175.243 176.600 0.342 0.000 0.980 154 K CA -0.748 55.622 56.287 0.138 0.000 0.849 154 K CB 0.689 33.245 32.500 0.093 0.000 1.098 154 K HN 0.356 nan 8.250 nan 0.000 0.445 155 W N 5.964 127.224 121.300 -0.066 0.000 2.376 155 W HA 0.330 4.990 4.660 0.000 0.000 0.312 155 W C -0.170 176.256 176.519 -0.155 0.000 1.060 155 W CA -1.208 55.999 57.345 -0.229 0.000 1.221 155 W CB 0.301 29.355 29.460 -0.677 0.000 1.281 155 W HN 0.703 nan 8.180 nan 0.000 0.456 156 M N 1.213 120.893 119.600 0.134 0.000 2.620 156 M HA -0.256 4.224 4.480 0.000 0.000 0.208 156 M C 0.613 176.885 176.300 -0.045 0.000 0.468 156 M CA 1.381 56.693 55.300 0.019 0.000 0.603 156 M CB -2.333 30.212 32.600 -0.090 0.000 2.246 156 M HN 0.734 nan 8.290 nan 0.000 0.753 157 D N 0.077 120.472 120.400 -0.007 0.000 2.713 157 D HA -0.229 4.411 4.640 0.000 0.000 0.231 157 D C 0.785 177.004 176.300 -0.135 0.000 1.173 157 D CA 2.129 56.101 54.000 -0.047 0.000 0.628 157 D CB -0.892 39.884 40.800 -0.039 0.000 1.033 157 D HN 0.854 nan 8.370 nan 0.000 0.419 158 R N -2.254 118.126 120.500 -0.200 0.000 3.969 158 R HA 0.273 4.613 4.340 0.000 0.000 0.120 158 R C -0.394 175.611 176.300 -0.493 0.000 0.681 158 R CA -0.071 55.774 56.100 -0.424 0.000 1.259 158 R CB 0.806 30.712 30.300 -0.656 0.000 1.619 158 R HN 0.355 nan 8.270 nan 0.000 0.452 159 Y N 2.482 122.689 120.300 -0.156 0.000 2.328 159 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 159 Y C -0.696 175.057 175.900 -0.245 0.000 1.008 159 Y CA -0.573 57.397 58.100 -0.217 0.000 1.129 159 Y CB 1.609 39.909 38.460 -0.268 0.000 1.185 159 Y HN 0.026 nan 8.280 nan 0.000 0.476 160 E N 4.247 124.417 120.200 -0.048 0.000 2.081 160 E HA 0.281 4.631 4.350 0.000 0.000 0.276 160 E C -0.686 175.872 176.600 -0.070 0.000 0.950 160 E CA -0.633 55.735 56.400 -0.053 0.000 0.776 160 E CB 0.987 30.688 29.700 0.001 0.000 1.094 160 E HN 0.410 nan 8.360 nan 0.000 0.402 161 I N 3.246 123.706 120.570 -0.184 0.000 2.533 161 I HA -0.074 4.096 4.170 0.000 0.000 0.284 161 I C 1.271 177.404 176.117 0.026 0.000 1.109 161 I CA 0.551 61.749 61.300 -0.170 0.000 1.412 161 I CB 0.482 38.320 38.000 -0.271 0.000 1.396 161 I HN 0.734 nan 8.210 nan 0.000 0.543 162 D N 4.250 124.720 120.400 0.117 0.000 2.290 162 D HA -0.012 4.628 4.640 0.000 0.000 0.224 162 D C 0.186 176.534 176.300 0.080 0.000 0.967 162 D CA 0.839 54.933 54.000 0.157 0.000 0.893 162 D CB 1.029 41.983 40.800 0.257 0.000 1.037 162 D HN 0.645 nan 8.370 nan 0.000 0.477 163 S N -0.561 115.175 115.700 0.059 0.000 2.611 163 S HA 0.334 4.804 4.470 0.000 0.000 0.270 163 S C -1.280 173.347 174.600 0.045 0.000 1.131 163 S CA -0.970 57.257 58.200 0.045 0.000 0.826 163 S CB 1.382 64.595 63.200 0.021 0.000 1.095 163 S HN 0.104 nan 8.310 nan 0.000 0.461 164 L N 2.382 123.636 121.223 0.053 0.000 2.315 164 L HA 0.553 4.893 4.340 0.000 0.000 0.283 164 L C 0.811 177.704 176.870 0.038 0.000 1.089 164 L CA -0.243 54.631 54.840 0.057 0.000 0.833 164 L CB 0.210 42.309 42.059 0.066 0.000 1.170 164 L HN 0.807 nan 8.230 nan 0.000 0.442 165 I N 1.429 122.021 120.570 0.037 0.000 4.035 165 I HA 0.559 4.729 4.170 0.000 0.000 0.321 165 I C 0.682 176.819 176.117 0.033 0.000 1.289 165 I CA 0.110 61.426 61.300 0.027 0.000 1.236 165 I CB 0.212 38.224 38.000 0.020 0.000 1.076 165 I HN 0.617 nan 8.210 nan 0.000 0.418 166 G N 1.568 110.393 108.800 0.041 0.000 2.768 166 G HA2 0.440 4.400 3.960 0.000 0.000 0.297 166 G HA3 0.440 4.400 3.960 0.000 0.000 0.297 166 G C -1.723 173.205 174.900 0.046 0.000 1.430 166 G CA -0.633 44.490 45.100 0.040 0.000 1.030 166 G HN 0.005 nan 8.290 nan 0.000 0.553 167 K N 0.511 120.934 120.400 0.039 0.000 2.292 167 K HA 0.731 5.051 4.320 0.000 0.000 0.257 167 K C -0.138 176.485 176.600 0.040 0.000 0.940 167 K CA -0.655 55.656 56.287 0.040 0.000 0.811 167 K CB 2.451 34.969 32.500 0.030 0.000 1.120 167 K HN 0.729 nan 8.250 nan 0.000 0.428 168 G N -0.329 108.502 108.800 0.052 0.000 2.694 168 G HA2 0.182 4.142 3.960 0.000 0.000 0.290 168 G HA3 0.182 4.142 3.960 0.000 0.000 0.290 168 G C 0.529 175.482 174.900 0.090 0.000 1.386 168 G CA -0.673 44.471 45.100 0.073 0.000 0.872 168 G HN 0.517 nan 8.290 nan 0.000 0.475 169 S N -0.808 114.981 115.700 0.148 0.000 2.442 169 S HA -0.031 4.439 4.470 0.000 0.000 0.236 169 S C 1.474 176.101 174.600 0.045 0.000 1.007 169 S CA 1.082 59.367 58.200 0.141 0.000 0.965 169 S CB -0.282 63.066 63.200 0.246 0.000 0.773 169 S HN 0.392 nan 8.310 nan 0.000 0.504 170 F N 1.761 121.668 119.950 -0.073 0.000 2.746 170 F HA 0.475 5.002 4.527 0.000 0.000 0.297 170 F C 1.623 177.319 175.800 -0.174 0.000 1.113 170 F CA 0.220 58.123 58.000 -0.163 0.000 1.367 170 F CB 0.822 39.857 39.000 0.058 0.000 1.111 170 F HN 0.540 nan 8.300 nan 0.000 0.590 171 G N -0.359 108.476 108.800 0.058 0.000 2.398 171 G HA2 0.283 4.243 3.960 0.000 0.000 0.251 171 G HA3 0.283 4.243 3.960 0.000 0.000 0.251 171 G C -1.693 173.255 174.900 0.079 0.000 1.277 171 G CA -0.901 44.236 45.100 0.063 0.000 0.927 171 G HN -0.021 nan 8.290 nan 0.000 0.477 172 Q N -1.375 118.480 119.800 0.092 0.000 2.456 172 Q HA 0.690 5.030 4.340 0.000 0.000 0.283 172 Q C -1.258 174.800 176.000 0.097 0.000 1.084 172 Q CA -0.966 54.890 55.803 0.089 0.000 0.801 172 Q CB 3.300 32.096 28.738 0.097 0.000 1.434 172 Q HN 0.488 nan 8.270 nan 0.000 0.419 173 V N 1.339 121.304 119.914 0.084 0.000 2.555 173 V HA 0.633 4.753 4.120 0.000 0.000 0.302 173 V C -0.486 175.651 176.094 0.071 0.000 1.038 173 V CA -0.784 61.566 62.300 0.083 0.000 0.887 173 V CB 1.613 33.478 31.823 0.070 0.000 0.991 173 V HN 0.612 nan 8.190 nan 0.000 0.434 174 V N 1.515 121.465 119.914 0.060 0.000 2.769 174 V HA 0.662 4.782 4.120 0.000 0.000 0.312 174 V C -0.388 175.728 176.094 0.038 0.000 1.061 174 V CA -1.138 61.183 62.300 0.036 0.000 0.931 174 V CB 1.744 33.565 31.823 -0.004 0.000 1.010 174 V HN 0.844 nan 8.190 nan 0.000 0.433 175 K N 2.641 123.073 120.400 0.054 0.000 2.297 175 K HA 0.730 5.050 4.320 0.000 0.000 0.286 175 K C -0.227 176.482 176.600 0.182 0.000 1.053 175 K CA 0.223 56.582 56.287 0.120 0.000 0.940 175 K CB 0.868 33.394 32.500 0.043 0.000 1.019 175 K HN 1.223 nan 8.250 nan 0.000 0.475 176 A N 4.039 127.010 122.820 0.251 0.000 2.454 176 A HA 0.357 4.677 4.320 0.000 0.000 0.302 176 A C -1.980 175.782 177.584 0.297 0.000 1.079 176 A CA -0.701 51.455 52.037 0.197 0.000 0.731 176 A CB 0.801 19.764 19.000 -0.062 0.000 1.299 176 A HN 0.745 nan 8.150 nan 0.000 0.413 177 Y N 1.363 121.565 120.300 -0.162 0.000 2.326 177 Y HA 0.435 4.985 4.550 0.000 0.000 0.337 177 Y C -0.219 175.523 175.900 -0.263 0.000 1.023 177 Y CA -0.513 57.232 58.100 -0.591 0.000 1.143 177 Y CB 1.086 38.908 38.460 -1.064 0.000 1.183 177 Y HN 0.683 nan 8.280 nan 0.000 0.485 178 D N 5.339 125.389 120.400 -0.583 0.000 2.347 178 D HA 0.172 4.812 4.640 0.000 0.000 0.235 178 D C 0.812 176.663 176.300 -0.748 0.000 1.149 178 D CA -0.099 53.592 54.000 -0.515 0.000 0.850 178 D CB 0.842 41.470 40.800 -0.287 0.000 1.061 178 D HN 0.580 nan 8.370 nan 0.000 0.487 179 R N 2.846 123.043 120.500 -0.505 0.000 2.115 179 R HA -0.040 4.300 4.340 0.000 0.000 0.230 179 R C 1.650 177.775 176.300 -0.292 0.000 1.111 179 R CA 0.542 56.443 56.100 -0.332 0.000 0.976 179 R CB -0.350 29.843 30.300 -0.178 0.000 0.870 179 R HN 0.389 nan 8.270 nan 0.000 0.445 180 V N 1.248 120.973 119.914 -0.316 0.000 2.244 180 V HA -0.167 3.953 4.120 0.000 0.000 0.244 180 V C 1.910 177.879 176.094 -0.209 0.000 1.042 180 V CA 1.655 63.815 62.300 -0.232 0.000 1.006 180 V CB -0.252 31.431 31.823 -0.233 0.000 0.641 180 V HN 0.219 nan 8.190 nan 0.000 0.446 181 E N -0.532 119.521 120.200 -0.245 0.000 2.489 181 E HA 0.028 4.378 4.350 0.000 0.000 0.193 181 E C 0.427 176.882 176.600 -0.241 0.000 1.057 181 E CA -0.041 56.244 56.400 -0.192 0.000 0.866 181 E CB 0.019 29.633 29.700 -0.143 0.000 0.916 181 E HN 0.670 nan 8.360 nan 0.000 0.500 182 Q N 0.538 120.106 119.800 -0.388 0.000 2.463 182 Q HA -0.219 4.121 4.340 0.000 0.000 0.299 182 Q C -0.370 175.360 176.000 -0.449 0.000 1.353 182 Q CA 1.050 56.594 55.803 -0.432 0.000 0.828 182 Q CB -1.893 26.776 28.738 -0.115 0.000 1.157 182 Q HN 0.527 nan 8.270 nan 0.000 0.436 183 E N -1.493 118.270 120.200 -0.729 0.000 2.413 183 E HA 0.538 4.888 4.350 0.000 0.000 0.277 183 E C -1.149 175.211 176.600 -0.399 0.000 0.958 183 E CA -1.107 55.086 56.400 -0.345 0.000 0.779 183 E CB 0.827 30.468 29.700 -0.098 0.000 1.278 183 E HN 0.164 nan 8.360 nan 0.000 0.456 184 W N 1.706 123.061 121.300 0.091 0.000 2.261 184 W HA 0.434 5.094 4.660 0.000 0.000 0.323 184 W C -0.050 176.513 176.519 0.074 0.000 1.243 184 W CA -0.227 57.202 57.345 0.139 0.000 1.210 184 W CB 1.526 31.083 29.460 0.162 0.000 1.149 184 W HN 0.462 nan 8.180 nan 0.000 0.562 185 V N 0.230 120.340 119.914 0.328 0.000 3.007 185 V HA 0.915 5.035 4.120 0.000 0.000 0.311 185 V C -0.583 175.629 176.094 0.197 0.000 1.120 185 V CA -1.764 60.666 62.300 0.217 0.000 0.980 185 V CB 1.340 33.248 31.823 0.142 0.000 1.033 185 V HN 0.660 nan 8.190 nan 0.000 0.429 186 A N 4.173 127.100 122.820 0.178 0.000 2.249 186 A HA 0.831 5.151 4.320 0.000 0.000 0.314 186 A C -0.361 177.318 177.584 0.157 0.000 1.290 186 A CA -0.537 51.594 52.037 0.158 0.000 0.893 186 A CB 0.000 19.098 19.000 0.162 0.000 1.165 186 A HN 0.860 nan 8.150 nan 0.000 0.530 187 I N 2.831 123.439 120.570 0.064 0.000 2.312 187 I HA 0.239 4.409 4.170 0.000 0.000 0.290 187 I C 0.426 176.592 176.117 0.082 0.000 1.008 187 I CA -0.397 60.908 61.300 0.007 0.000 1.226 187 I CB 1.508 39.430 38.000 -0.130 0.000 1.371 187 I HN 0.618 nan 8.210 nan 0.000 0.468 188 K N 8.046 128.532 120.400 0.144 0.000 2.284 188 K HA 0.446 4.766 4.320 0.000 0.000 0.287 188 K C -0.713 175.945 176.600 0.096 0.000 1.081 188 K CA -0.443 55.946 56.287 0.170 0.000 0.910 188 K CB 0.575 33.267 32.500 0.318 0.000 1.088 188 K HN 0.570 nan 8.250 nan 0.000 0.478 189 I N 6.647 127.277 120.570 0.101 0.000 2.291 189 I HA 0.176 4.346 4.170 0.000 0.000 0.290 189 I C 0.329 176.514 176.117 0.114 0.000 1.050 189 I CA -0.710 60.639 61.300 0.081 0.000 1.245 189 I CB 0.637 38.675 38.000 0.063 0.000 1.405 189 I HN 0.372 nan 8.210 nan 0.000 0.478 190 I N 5.293 125.949 120.570 0.145 0.000 2.764 190 I HA 0.185 4.355 4.170 0.000 0.000 0.294 190 I C 0.814 177.065 176.117 0.225 0.000 1.045 190 I CA -0.609 60.793 61.300 0.171 0.000 1.340 190 I CB 0.527 38.630 38.000 0.172 0.000 1.436 190 I HN 0.521 nan 8.210 nan 0.000 0.567 191 K N 2.690 123.137 120.400 0.078 0.000 2.401 191 K HA -0.025 4.295 4.320 0.000 0.000 0.278 191 K C 0.502 177.121 176.600 0.031 0.000 1.018 191 K CA -0.112 56.196 56.287 0.035 0.000 0.981 191 K CB 0.236 32.526 32.500 -0.350 0.000 0.933 191 K HN 0.312 nan 8.250 nan 0.000 0.477 192 N N 2.597 121.282 118.700 -0.025 0.000 3.103 192 N HA 0.018 4.758 4.740 0.000 0.000 0.305 192 N C -1.289 174.098 175.510 -0.204 0.000 1.232 192 N CA 0.189 53.147 53.050 -0.153 0.000 1.190 192 N CB -0.366 37.971 38.487 -0.250 0.000 1.461 192 N HN 0.533 nan 8.380 nan 0.000 0.538 193 K N 0.514 120.801 120.400 -0.188 0.000 2.527 193 K HA 0.259 4.579 4.320 0.000 0.000 0.260 193 K C 0.759 177.328 176.600 -0.052 0.000 0.937 193 K CA -0.749 55.395 56.287 -0.239 0.000 0.826 193 K CB 0.924 33.145 32.500 -0.464 0.000 1.359 193 K HN 0.192 nan 8.250 nan 0.000 0.434 194 K N 0.561 120.918 120.400 -0.071 0.000 2.063 194 K HA -0.133 4.187 4.320 0.000 0.000 0.208 194 K C 2.060 178.636 176.600 -0.040 0.000 1.048 194 K CA 2.122 58.386 56.287 -0.039 0.000 0.928 194 K CB -0.261 32.214 32.500 -0.042 0.000 0.713 194 K HN 0.761 nan 8.250 nan 0.000 0.442 195 A N 0.754 123.508 122.820 -0.110 0.000 1.892 195 A HA -0.181 4.139 4.320 0.000 0.000 0.218 195 A C 1.964 179.415 177.584 -0.222 0.000 1.188 195 A CA 1.653 53.565 52.037 -0.209 0.000 0.631 195 A CB -0.852 17.919 19.000 -0.383 0.000 0.822 195 A HN 0.343 nan 8.150 nan 0.000 0.447 196 F N -0.871 119.043 119.950 -0.059 0.000 2.163 196 F HA -0.061 4.466 4.527 0.000 0.000 0.297 196 F C 2.052 177.892 175.800 0.067 0.000 1.094 196 F CA 1.200 59.196 58.000 -0.006 0.000 1.290 196 F CB -0.630 38.301 39.000 -0.115 0.000 1.017 196 F HN 0.261 nan 8.300 nan 0.000 0.483 197 L N 0.584 121.922 121.223 0.191 0.000 2.042 197 L HA -0.230 4.110 4.340 0.000 0.000 0.210 197 L C 1.770 178.691 176.870 0.084 0.000 1.076 197 L CA 1.970 56.879 54.840 0.115 0.000 0.749 197 L CB -1.113 40.980 42.059 0.057 0.000 0.893 197 L HN 0.140 nan 8.230 nan 0.000 0.432 198 N N -1.352 117.384 118.700 0.060 0.000 2.188 198 N HA -0.223 4.517 4.740 0.000 0.000 0.184 198 N C 1.746 177.301 175.510 0.075 0.000 1.018 198 N CA 0.929 54.006 53.050 0.045 0.000 0.858 198 N CB -0.009 38.490 38.487 0.019 0.000 0.989 198 N HN 0.403 nan 8.380 nan 0.000 0.426 199 Q N 1.097 120.972 119.800 0.125 0.000 2.137 199 Q HA 0.105 4.445 4.340 0.000 0.000 0.198 199 Q C 1.772 177.869 176.000 0.162 0.000 0.960 199 Q CA 1.149 57.057 55.803 0.175 0.000 0.847 199 Q CB -0.146 28.759 28.738 0.279 0.000 0.915 199 Q HN 0.304 nan 8.270 nan 0.000 0.448 200 A N -0.059 122.868 122.820 0.179 0.000 2.015 200 A HA -0.177 4.143 4.320 0.000 0.000 0.219 200 A C 1.896 179.510 177.584 0.050 0.000 1.163 200 A CA 1.297 53.416 52.037 0.138 0.000 0.646 200 A CB -0.370 18.725 19.000 0.158 0.000 0.806 200 A HN 0.505 nan 8.150 nan 0.000 0.448 201 Q N -0.615 119.204 119.800 0.032 0.000 2.172 201 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 201 Q C 1.852 177.844 176.000 -0.013 0.000 0.964 201 Q CA 1.178 56.969 55.803 -0.021 0.000 0.855 201 Q CB -0.223 28.509 28.738 -0.011 0.000 0.918 201 Q HN 0.757 nan 8.270 nan 0.000 0.444 202 I N 0.588 121.173 120.570 0.024 0.000 2.163 202 I HA -0.267 3.903 4.170 0.000 0.000 0.240 202 I C 2.458 178.598 176.117 0.039 0.000 1.081 202 I CA 1.124 62.443 61.300 0.031 0.000 1.353 202 I CB -0.305 37.724 38.000 0.050 0.000 1.054 202 I HN 0.272 nan 8.210 nan 0.000 0.407 203 E N 1.112 121.351 120.200 0.065 0.000 2.048 203 E HA -0.261 4.089 4.350 0.000 0.000 0.202 203 E C 2.313 178.938 176.600 0.042 0.000 1.021 203 E CA 2.422 58.875 56.400 0.090 0.000 0.825 203 E CB -0.024 29.749 29.700 0.122 0.000 0.756 203 E HN 0.240 nan 8.360 nan 0.000 0.454 204 V N 1.292 121.196 119.914 -0.017 0.000 2.317 204 V HA -0.321 3.799 4.120 0.000 0.000 0.251 204 V C 2.672 178.725 176.094 -0.067 0.000 1.065 204 V CA 2.408 64.647 62.300 -0.102 0.000 1.049 204 V CB -0.743 30.899 31.823 -0.301 0.000 0.651 204 V HN 0.343 nan 8.190 nan 0.000 0.450 205 R N -0.279 120.195 120.500 -0.044 0.000 2.081 205 R HA -0.123 4.217 4.340 0.000 0.000 0.235 205 R C 2.272 178.570 176.300 -0.003 0.000 1.131 205 R CA 1.584 57.674 56.100 -0.017 0.000 0.960 205 R CB -0.235 30.061 30.300 -0.007 0.000 0.856 205 R HN 0.477 nan 8.270 nan 0.000 0.436 206 L N 0.531 121.755 121.223 0.000 0.000 2.056 206 L HA -0.163 4.177 4.340 0.000 0.000 0.207 206 L C 2.433 179.268 176.870 -0.060 0.000 1.078 206 L CA 1.028 55.859 54.840 -0.016 0.000 0.749 206 L CB -0.387 41.681 42.059 0.014 0.000 0.901 206 L HN 0.249 nan 8.230 nan 0.000 0.433 207 L N -0.453 120.733 121.223 -0.062 0.000 2.093 207 L HA -0.190 4.150 4.340 0.000 0.000 0.208 207 L C 2.502 179.380 176.870 0.013 0.000 1.085 207 L CA 1.273 56.079 54.840 -0.056 0.000 0.755 207 L CB -0.443 41.613 42.059 -0.005 0.000 0.904 207 L HN 0.257 nan 8.230 nan 0.000 0.435 208 E N -0.216 119.995 120.200 0.019 0.000 2.150 208 E HA -0.222 4.128 4.350 0.000 0.000 0.193 208 E C 2.137 178.778 176.600 0.068 0.000 0.985 208 E CA 0.788 57.219 56.400 0.051 0.000 0.814 208 E CB -0.058 29.671 29.700 0.049 0.000 0.752 208 E HN 0.261 nan 8.360 nan 0.000 0.466 209 L N 0.543 121.799 121.223 0.054 0.000 2.056 209 L HA -0.145 4.196 4.340 0.000 0.000 0.207 209 L C 2.197 179.162 176.870 0.159 0.000 1.078 209 L CA 1.577 56.465 54.840 0.080 0.000 0.749 209 L CB -0.148 41.937 42.059 0.045 0.000 0.901 209 L HN 0.142 nan 8.230 nan 0.000 0.433 210 M N -1.167 118.503 119.600 0.117 0.000 2.159 210 M HA -0.200 4.280 4.480 0.000 0.000 0.263 210 M C 1.752 178.252 176.300 0.333 0.000 1.063 210 M CA 1.612 57.043 55.300 0.217 0.000 1.110 210 M CB -0.531 32.174 32.600 0.174 0.000 1.374 210 M HN 0.289 nan 8.290 nan 0.000 0.411 211 N N 0.706 119.534 118.700 0.214 0.000 2.573 211 N HA -0.086 4.654 4.740 0.000 0.000 0.187 211 N C 0.898 176.493 175.510 0.141 0.000 1.107 211 N CA 0.791 53.954 53.050 0.187 0.000 0.918 211 N CB 0.140 38.745 38.487 0.197 0.000 0.966 211 N HN 0.228 nan 8.380 nan 0.000 0.448 212 K N -0.693 119.792 120.400 0.141 0.000 2.404 212 K HA 0.051 4.371 4.320 0.000 0.000 0.194 212 K C -0.354 176.180 176.600 -0.111 0.000 1.023 212 K CA 0.148 56.441 56.287 0.011 0.000 1.094 212 K CB 0.260 32.736 32.500 -0.040 0.000 0.841 212 K HN 0.420 nan 8.250 nan 0.000 0.523 213 H N 1.281 120.405 119.070 0.090 0.000 2.556 213 H HA 0.092 4.648 4.556 0.000 0.000 0.310 213 H C -0.205 175.134 175.328 0.018 0.000 1.057 213 H CA -0.357 55.754 56.048 0.104 0.000 1.264 213 H CB 1.463 31.382 29.762 0.263 0.000 1.404 213 H HN -0.018 nan 8.280 nan 0.000 0.462 214 D N 1.856 122.286 120.400 0.050 0.000 2.338 214 D HA -0.054 4.586 4.640 0.000 0.000 0.239 214 D C 0.953 177.200 176.300 -0.087 0.000 1.095 214 D CA 0.513 54.493 54.000 -0.033 0.000 0.888 214 D CB 0.109 40.900 40.800 -0.014 0.000 0.899 214 D HN 0.403 nan 8.370 nan 0.000 0.525 215 T N 0.124 114.636 114.554 -0.069 0.000 2.907 215 T HA 0.016 4.366 4.350 0.000 0.000 0.298 215 T C 1.501 176.017 174.700 -0.307 0.000 1.017 215 T CA -0.486 61.559 62.100 -0.091 0.000 1.118 215 T CB 0.976 69.868 68.868 0.040 0.000 0.948 215 T HN 0.215 nan 8.240 nan 0.000 0.531 216 E N 4.423 124.509 120.200 -0.190 0.000 2.267 216 E HA -0.197 4.153 4.350 0.000 0.000 0.197 216 E C 1.752 178.169 176.600 -0.304 0.000 0.998 216 E CA 1.184 57.466 56.400 -0.197 0.000 0.830 216 E CB -0.262 29.453 29.700 0.026 0.000 0.751 216 E HN 0.778 nan 8.360 nan 0.000 0.491 217 M N 1.411 120.868 119.600 -0.238 0.000 2.279 217 M HA -0.131 4.349 4.480 0.000 0.000 0.264 217 M C 2.396 178.319 176.300 -0.628 0.000 1.062 217 M CA 1.919 57.115 55.300 -0.173 0.000 1.099 217 M CB -0.406 32.200 32.600 0.010 0.000 1.394 217 M HN 0.129 nan 8.290 nan 0.000 0.426 218 K N 0.057 119.752 120.400 -1.176 0.000 2.362 218 K HA -0.151 4.169 4.320 0.000 0.000 0.200 218 K C 0.972 177.192 176.600 -0.634 0.000 1.046 218 K CA 1.224 56.696 56.287 -1.357 0.000 0.952 218 K CB -0.318 31.479 32.500 -1.171 0.000 0.753 218 K HN 0.226 nan 8.250 nan 0.000 0.466 219 Y N 0.126 120.148 120.300 -0.463 0.000 2.616 219 Y HA -0.048 4.502 4.550 0.000 0.000 0.296 219 Y C 0.628 176.234 175.900 -0.490 0.000 1.154 219 Y CA 0.171 58.012 58.100 -0.433 0.000 1.325 219 Y CB -0.490 37.694 38.460 -0.461 0.000 1.007 219 Y HN 0.102 nan 8.280 nan 0.000 0.542 220 Y N -0.735 119.569 120.300 0.006 0.000 2.490 220 Y HA 0.139 4.689 4.550 0.000 0.000 0.281 220 Y C 0.417 176.368 175.900 0.086 0.000 1.174 220 Y CA -0.491 57.635 58.100 0.043 0.000 1.295 220 Y CB 0.098 38.578 38.460 0.033 0.000 1.062 220 Y HN -0.150 nan 8.280 nan 0.000 0.522 221 I N -0.090 120.576 120.570 0.160 0.000 2.441 221 I HA 0.167 4.337 4.170 0.000 0.000 0.295 221 I C 0.131 176.361 176.117 0.189 0.000 0.994 221 I CA -1.404 60.028 61.300 0.220 0.000 1.144 221 I CB 1.496 39.608 38.000 0.188 0.000 1.314 221 I HN -0.330 nan 8.210 nan 0.000 0.445 222 V N 6.522 126.566 119.914 0.216 0.000 2.694 222 V HA -0.086 4.034 4.120 0.000 0.000 0.306 222 V C -0.100 176.179 176.094 0.309 0.000 1.054 222 V CA 0.350 62.774 62.300 0.207 0.000 1.161 222 V CB 0.274 32.154 31.823 0.096 0.000 0.916 222 V HN 0.805 nan 8.190 nan 0.000 0.490 223 H N 5.672 124.878 119.070 0.228 0.000 2.562 223 H HA 0.439 4.995 4.556 0.000 0.000 0.314 223 H C -0.491 175.022 175.328 0.308 0.000 1.079 223 H CA -0.553 55.628 56.048 0.222 0.000 1.349 223 H CB 1.222 31.080 29.762 0.160 0.000 1.432 223 H HN 0.660 nan 8.280 nan 0.000 0.479 224 L N 5.540 126.638 121.223 -0.208 0.000 2.315 224 L HA 0.210 4.550 4.340 0.000 0.000 0.283 224 L C 0.658 177.109 176.870 -0.699 0.000 1.089 224 L CA 0.315 54.886 54.840 -0.448 0.000 0.833 224 L CB 0.447 42.321 42.059 -0.309 0.000 1.170 224 L HN 0.778 nan 8.230 nan 0.000 0.442 225 K N 4.871 124.983 120.400 -0.479 0.000 2.098 225 K HA 0.120 4.440 4.320 0.000 0.000 0.203 225 K C 0.095 176.618 176.600 -0.128 0.000 1.051 225 K CA 0.882 57.011 56.287 -0.263 0.000 0.957 225 K CB 0.170 32.634 32.500 -0.061 0.000 0.738 225 K HN 0.724 nan 8.250 nan 0.000 0.447 226 R N -0.344 120.080 120.500 -0.126 0.000 2.764 226 R HA 0.243 4.583 4.340 0.000 0.000 0.276 226 R C -1.745 174.525 176.300 -0.050 0.000 1.021 226 R CA -1.001 55.060 56.100 -0.064 0.000 0.870 226 R CB 0.796 31.095 30.300 -0.002 0.000 1.293 226 R HN 0.139 nan 8.270 nan 0.000 0.469 227 H N -0.889 118.166 119.070 -0.024 0.000 3.012 227 H HA 0.807 5.363 4.556 0.000 0.000 0.367 227 H C -1.176 174.195 175.328 0.073 0.000 1.211 227 H CA -0.849 55.131 56.048 -0.113 0.000 1.139 227 H CB 1.698 31.376 29.762 -0.141 0.000 1.838 227 H HN 0.695 nan 8.280 nan 0.000 0.550 228 F N -0.523 119.479 119.950 0.086 0.000 2.741 228 F HA 0.615 5.142 4.527 0.000 0.000 0.313 228 F C -1.643 174.227 175.800 0.116 0.000 1.153 228 F CA -1.529 56.516 58.000 0.075 0.000 0.931 228 F CB 1.477 40.508 39.000 0.052 0.000 1.335 228 F HN 0.445 nan 8.300 nan 0.000 0.460 229 M N 2.480 122.284 119.600 0.340 0.000 2.238 229 M HA 0.445 4.925 4.480 0.000 0.000 0.350 229 M C -1.684 174.833 176.300 0.361 0.000 1.138 229 M CA -0.344 55.091 55.300 0.225 0.000 1.040 229 M CB 1.255 33.934 32.600 0.133 0.000 1.639 229 M HN 0.758 nan 8.290 nan 0.000 0.451 230 F N 3.077 123.055 119.950 0.046 0.000 2.585 230 F HA 0.426 4.953 4.527 0.000 0.000 0.319 230 F C 0.233 175.903 175.800 -0.216 0.000 1.165 230 F CA -0.502 57.435 58.000 -0.105 0.000 0.949 230 F CB 0.989 39.867 39.000 -0.203 0.000 1.218 230 F HN 0.740 nan 8.300 nan 0.000 0.453 231 R N 4.848 124.832 120.500 -0.860 0.000 3.301 231 R HA -0.290 4.050 4.340 0.000 0.000 0.249 231 R C 0.154 176.306 176.300 -0.247 0.000 0.964 231 R CA 0.944 56.627 56.100 -0.695 0.000 0.653 231 R CB -1.567 28.036 30.300 -1.161 0.000 1.043 231 R HN 0.846 nan 8.270 nan 0.000 0.454 232 N N -1.406 117.186 118.700 -0.179 0.000 2.828 232 N HA -0.193 4.547 4.740 0.000 0.000 0.248 232 N C -0.739 174.624 175.510 -0.244 0.000 1.044 232 N CA 1.545 54.499 53.050 -0.160 0.000 0.851 232 N CB -0.803 37.593 38.487 -0.152 0.000 1.136 232 N HN 0.590 nan 8.380 nan 0.000 0.572 233 H N 0.094 119.139 119.070 -0.043 0.000 2.457 233 H HA 0.338 4.894 4.556 0.000 0.000 0.335 233 H C 0.110 175.425 175.328 -0.021 0.000 1.115 233 H CA -0.791 55.252 56.048 -0.010 0.000 1.219 233 H CB 1.870 31.625 29.762 -0.011 0.000 1.471 233 H HN 0.014 nan 8.280 nan 0.000 0.491 234 L N 2.916 124.193 121.223 0.091 0.000 2.367 234 L HA 0.170 4.510 4.340 0.000 0.000 0.275 234 L C -0.704 176.144 176.870 -0.037 0.000 1.129 234 L CA -0.197 54.658 54.840 0.024 0.000 0.839 234 L CB 0.062 42.142 42.059 0.034 0.000 1.133 234 L HN 0.598 nan 8.230 nan 0.000 0.453 235 C N 6.147 125.310 119.300 -0.229 0.000 2.396 235 C HA 0.532 4.992 4.460 0.000 0.000 0.321 235 C C -0.265 174.452 174.990 -0.456 0.000 1.233 235 C CA -1.151 57.622 59.018 -0.409 0.000 1.440 235 C CB 0.754 28.009 27.740 -0.807 0.000 2.110 235 C HN 0.657 nan 8.230 nan 0.000 0.473 236 L N 3.639 124.690 121.223 -0.288 0.000 2.287 236 L HA 0.558 4.898 4.340 0.000 0.000 0.287 236 L C -0.437 176.154 176.870 -0.465 0.000 1.022 236 L CA -0.495 54.118 54.840 -0.379 0.000 0.814 236 L CB 1.176 43.011 42.059 -0.373 0.000 1.217 236 L HN 0.369 nan 8.230 nan 0.000 0.420 237 V N 3.831 123.470 119.914 -0.458 0.000 2.385 237 V HA 0.349 4.469 4.120 0.000 0.000 0.269 237 V C -0.154 175.699 176.094 -0.402 0.000 1.043 237 V CA -0.107 62.014 62.300 -0.297 0.000 0.906 237 V CB 0.717 32.468 31.823 -0.121 0.000 0.995 237 V HN 0.374 nan 8.190 nan 0.000 0.467 238 F N 2.412 122.357 119.950 -0.009 0.000 2.523 238 F HA 0.455 4.982 4.527 0.000 0.000 0.329 238 F C 0.853 176.683 175.800 0.051 0.000 1.061 238 F CA -1.154 56.852 58.000 0.010 0.000 0.967 238 F CB 1.160 40.179 39.000 0.032 0.000 1.218 238 F HN 0.633 nan 8.300 nan 0.000 0.480 239 E N 1.066 121.442 120.200 0.294 0.000 2.467 239 E HA 0.069 4.419 4.350 0.000 0.000 0.264 239 E C -0.559 176.161 176.600 0.201 0.000 1.020 239 E CA -0.514 56.022 56.400 0.227 0.000 0.945 239 E CB 0.566 30.400 29.700 0.222 0.000 0.942 239 E HN 0.518 nan 8.360 nan 0.000 0.449 240 M N 3.586 123.288 119.600 0.169 0.000 2.146 240 M HA 0.270 4.750 4.480 0.000 0.000 0.352 240 M C -1.516 174.836 176.300 0.088 0.000 1.343 240 M CA 0.069 55.453 55.300 0.140 0.000 1.115 240 M CB 0.284 32.988 32.600 0.173 0.000 1.657 240 M HN 0.578 nan 8.290 nan 0.000 0.471 241 L N 2.419 123.675 121.223 0.055 0.000 2.303 241 L HA 0.627 4.967 4.340 0.000 0.000 0.266 241 L C 0.369 177.234 176.870 -0.008 0.000 1.011 241 L CA -0.803 54.046 54.840 0.015 0.000 0.818 241 L CB 2.012 44.073 42.059 0.003 0.000 1.326 241 L HN 0.741 nan 8.230 nan 0.000 0.435 242 S N -0.833 114.835 115.700 -0.054 0.000 2.481 242 S HA 0.345 4.815 4.470 0.000 0.000 0.267 242 S C -0.678 173.882 174.600 -0.066 0.000 1.174 242 S CA -0.340 57.810 58.200 -0.084 0.000 1.027 242 S CB 0.352 63.419 63.200 -0.223 0.000 1.117 242 S HN 0.355 nan 8.310 nan 0.000 0.495 243 Y N 1.149 121.441 120.300 -0.013 0.000 2.326 243 Y HA 0.569 5.119 4.550 0.000 0.000 0.324 243 Y C 0.444 176.330 175.900 -0.022 0.000 1.291 243 Y CA -1.280 56.812 58.100 -0.014 0.000 1.348 243 Y CB -0.068 38.385 38.460 -0.012 0.000 1.294 243 Y HN 0.720 nan 8.280 nan 0.000 0.525 244 N N 0.511 119.349 118.700 0.229 0.000 2.364 244 N HA 0.144 4.884 4.740 0.000 0.000 0.264 244 N C 0.057 175.649 175.510 0.138 0.000 1.263 244 N CA -0.581 52.529 53.050 0.100 0.000 0.959 244 N CB 0.525 39.056 38.487 0.075 0.000 1.204 244 N HN 0.858 nan 8.380 nan 0.000 0.550 245 L N -1.657 119.581 121.223 0.024 0.000 2.341 245 L HA -0.001 4.339 4.340 0.000 0.000 0.214 245 L C 1.718 178.649 176.870 0.102 0.000 1.115 245 L CA 0.532 55.368 54.840 -0.007 0.000 0.820 245 L CB -0.508 41.446 42.059 -0.176 0.000 0.944 245 L HN 0.574 nan 8.230 nan 0.000 0.452 246 Y N 1.476 121.802 120.300 0.044 0.000 2.145 246 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 246 Y C 2.282 178.222 175.900 0.066 0.000 1.145 246 Y CA 1.685 59.846 58.100 0.101 0.000 1.148 246 Y CB -0.103 38.424 38.460 0.112 0.000 0.981 246 Y HN 0.201 nan 8.280 nan 0.000 0.507 247 D N 0.110 120.554 120.400 0.074 0.000 2.149 247 D HA -0.188 4.452 4.640 0.000 0.000 0.198 247 D C 2.180 178.370 176.300 -0.183 0.000 0.990 247 D CA 1.330 55.264 54.000 -0.110 0.000 0.839 247 D CB -0.479 40.280 40.800 -0.069 0.000 0.948 247 D HN 0.400 nan 8.370 nan 0.000 0.460 248 L N 0.692 121.955 121.223 0.066 0.000 2.017 248 L HA -0.122 4.218 4.340 0.000 0.000 0.208 248 L C 2.228 179.040 176.870 -0.098 0.000 1.073 248 L CA 1.342 56.252 54.840 0.117 0.000 0.745 248 L CB -0.494 41.692 42.059 0.211 0.000 0.894 248 L HN -0.004 nan 8.230 nan 0.000 0.432 249 L N -0.821 120.285 121.223 -0.194 0.000 2.083 249 L HA -0.226 4.114 4.340 0.000 0.000 0.209 249 L C 2.780 179.161 176.870 -0.815 0.000 1.083 249 L CA 1.387 56.019 54.840 -0.347 0.000 0.752 249 L CB -0.511 41.419 42.059 -0.214 0.000 0.899 249 L HN 0.313 nan 8.230 nan 0.000 0.433 250 R N 0.636 120.522 120.500 -1.023 0.000 2.091 250 R HA -0.197 4.143 4.340 0.000 0.000 0.238 250 R C 1.969 177.906 176.300 -0.605 0.000 1.136 250 R CA 2.048 57.473 56.100 -1.125 0.000 0.959 250 R CB -0.240 29.651 30.300 -0.680 0.000 0.856 250 R HN 0.489 nan 8.270 nan 0.000 0.437 251 N N -0.917 117.546 118.700 -0.396 0.000 2.149 251 N HA -0.159 4.581 4.740 0.000 0.000 0.188 251 N C 1.217 176.605 175.510 -0.204 0.000 1.019 251 N CA 1.768 54.673 53.050 -0.241 0.000 0.857 251 N CB -0.084 38.317 38.487 -0.144 0.000 0.997 251 N HN 0.360 nan 8.380 nan 0.000 0.426 252 T N -1.875 112.537 114.554 -0.236 0.000 3.219 252 T HA 0.067 4.417 4.350 0.000 0.000 0.249 252 T C 0.561 175.165 174.700 -0.161 0.000 1.099 252 T CA -0.183 61.821 62.100 -0.159 0.000 0.988 252 T CB -0.288 68.511 68.868 -0.114 0.000 0.999 252 T HN 0.144 nan 8.240 nan 0.000 0.550 253 N N 1.157 119.718 118.700 -0.231 0.000 2.708 253 N HA -0.270 4.471 4.740 0.000 0.000 0.251 253 N C -0.450 175.071 175.510 0.018 0.000 1.017 253 N CA 0.635 53.608 53.050 -0.127 0.000 0.742 253 N CB -2.380 36.103 38.487 -0.007 0.000 0.943 253 N HN 0.622 nan 8.380 nan 0.000 0.539 254 F N -6.302 113.608 119.950 -0.067 0.000 3.074 254 F HA -0.306 4.221 4.527 0.000 0.000 0.289 254 F C 1.758 177.536 175.800 -0.037 0.000 0.863 254 F CA 1.354 59.322 58.000 -0.053 0.000 1.121 254 F CB -2.067 36.909 39.000 -0.040 0.000 1.169 254 F HN 0.471 nan 8.300 nan 0.000 0.570 255 R N 0.742 121.268 120.500 0.043 0.000 2.280 255 R HA 0.579 4.919 4.340 0.000 0.000 0.195 255 R C 1.411 177.689 176.300 -0.036 0.000 0.935 255 R CA 1.315 57.419 56.100 0.006 0.000 1.033 255 R CB -0.426 29.863 30.300 -0.018 0.000 0.964 255 R HN 1.708 nan 8.270 nan 0.000 0.489 256 G N -0.848 107.938 108.800 -0.023 0.000 2.674 256 G HA2 0.205 4.165 3.960 0.000 0.000 0.686 256 G HA3 0.205 4.165 3.960 0.000 0.000 0.686 256 G C -0.138 174.766 174.900 0.007 0.000 1.195 256 G CA -0.236 44.851 45.100 -0.022 0.000 0.776 256 G HN 1.425 nan 8.290 nan 0.000 0.654 257 V N -0.217 119.750 119.914 0.088 0.000 3.083 257 V HA 0.880 5.000 4.120 0.000 0.000 0.306 257 V C 1.309 177.520 176.094 0.195 0.000 1.077 257 V CA 0.418 62.784 62.300 0.110 0.000 1.073 257 V CB 1.284 33.193 31.823 0.143 0.000 1.081 257 V HN 2.451 nan 8.190 nan 0.000 0.474 258 S N 2.052 117.843 115.700 0.152 0.000 2.596 258 S HA 0.150 4.620 4.470 0.000 0.000 0.260 258 S C 0.782 175.466 174.600 0.139 0.000 1.336 258 S CA 0.197 58.554 58.200 0.262 0.000 0.993 258 S CB 0.650 63.948 63.200 0.163 0.000 0.923 258 S HN 0.976 nan 8.310 nan 0.000 0.567 259 L N 1.461 122.674 121.223 -0.017 0.000 2.093 259 L HA 0.011 4.351 4.340 0.000 0.000 0.208 259 L C 2.107 178.715 176.870 -0.437 0.000 1.085 259 L CA 1.629 56.105 54.840 -0.607 0.000 0.755 259 L CB -1.409 39.935 42.059 -1.191 0.000 0.904 259 L HN 0.714 nan 8.230 nan 0.000 0.435 260 N N -0.539 117.967 118.700 -0.323 0.000 2.069 260 N HA -0.210 4.530 4.740 0.000 0.000 0.191 260 N C 1.759 177.102 175.510 -0.279 0.000 1.031 260 N CA 1.532 54.419 53.050 -0.271 0.000 0.852 260 N CB -0.524 37.862 38.487 -0.169 0.000 1.018 260 N HN 0.248 nan 8.380 nan 0.000 0.423 261 L N 1.136 122.193 121.223 -0.276 0.000 2.072 261 L HA -0.020 4.320 4.340 0.000 0.000 0.205 261 L C 1.933 178.455 176.870 -0.580 0.000 1.079 261 L CA 1.658 56.214 54.840 -0.474 0.000 0.752 261 L CB -1.196 40.611 42.059 -0.420 0.000 0.906 261 L HN 0.096 nan 8.230 nan 0.000 0.436 262 T N -0.404 113.974 114.554 -0.294 0.000 2.720 262 T HA -0.233 4.117 4.350 0.000 0.000 0.268 262 T C 2.007 176.696 174.700 -0.019 0.000 1.037 262 T CA 1.654 63.693 62.100 -0.101 0.000 1.144 262 T CB -0.245 68.512 68.868 -0.185 0.000 0.864 262 T HN 0.340 nan 8.240 nan 0.000 0.444 263 R N 1.051 121.481 120.500 -0.117 0.000 2.075 263 R HA -0.063 4.277 4.340 0.000 0.000 0.232 263 R C 2.261 178.573 176.300 0.021 0.000 1.126 263 R CA 1.388 57.435 56.100 -0.089 0.000 0.963 263 R CB -0.052 29.910 30.300 -0.563 0.000 0.858 263 R HN 0.311 nan 8.270 nan 0.000 0.435 264 K N -0.365 119.957 120.400 -0.131 0.000 2.057 264 K HA -0.123 4.197 4.320 0.000 0.000 0.207 264 K C 1.951 178.578 176.600 0.045 0.000 1.049 264 K CA 1.592 57.820 56.287 -0.098 0.000 0.931 264 K CB -0.212 32.164 32.500 -0.206 0.000 0.714 264 K HN 0.077 nan 8.250 nan 0.000 0.440 265 F N 1.104 121.072 119.950 0.030 0.000 2.095 265 F HA -0.182 4.345 4.527 0.000 0.000 0.298 265 F C 2.538 178.371 175.800 0.055 0.000 1.104 265 F CA 1.005 59.025 58.000 0.033 0.000 1.232 265 F CB -1.294 37.735 39.000 0.047 0.000 0.987 265 F HN 0.031 nan 8.300 nan 0.000 0.475 266 A N -0.593 122.433 122.820 0.344 0.000 1.908 266 A HA -0.276 4.044 4.320 0.000 0.000 0.218 266 A C 2.246 179.987 177.584 0.261 0.000 1.181 266 A CA 1.911 54.176 52.037 0.380 0.000 0.627 266 A CB -1.007 18.349 19.000 0.593 0.000 0.818 266 A HN 0.485 nan 8.150 nan 0.000 0.445 267 Q N -0.794 119.070 119.800 0.108 0.000 2.079 267 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 267 Q C 2.238 178.030 176.000 -0.347 0.000 0.974 267 Q CA 1.630 57.187 55.803 -0.409 0.000 0.840 267 Q CB -0.140 28.311 28.738 -0.478 0.000 0.898 267 Q HN 0.802 nan 8.270 nan 0.000 0.430 268 Q N -0.728 118.908 119.800 -0.273 0.000 2.084 268 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 268 Q C 2.090 177.827 176.000 -0.438 0.000 0.978 268 Q CA 1.256 56.725 55.803 -0.557 0.000 0.844 268 Q CB 0.021 28.582 28.738 -0.295 0.000 0.898 268 Q HN 0.417 nan 8.270 nan 0.000 0.426 269 M N -0.153 119.358 119.600 -0.147 0.000 2.132 269 M HA -0.149 4.331 4.480 0.000 0.000 0.263 269 M C 2.336 178.611 176.300 -0.042 0.000 1.065 269 M CA 0.990 56.254 55.300 -0.059 0.000 1.122 269 M CB -1.124 31.482 32.600 0.011 0.000 1.365 269 M HN 0.345 nan 8.290 nan 0.000 0.411 270 C N 0.326 119.602 119.300 -0.040 0.000 2.413 270 C HA -0.149 4.312 4.460 0.000 0.000 0.277 270 C C 2.838 177.795 174.990 -0.055 0.000 1.265 270 C CA 1.428 60.433 59.018 -0.021 0.000 1.752 270 C CB -1.286 26.442 27.740 -0.021 0.000 1.998 270 C HN 0.570 nan 8.230 nan 0.000 0.489 271 T N 1.006 115.461 114.554 -0.165 0.000 2.812 271 T HA -0.055 4.295 4.350 0.000 0.000 0.264 271 T C 2.161 176.878 174.700 0.028 0.000 1.042 271 T CA 1.463 63.487 62.100 -0.126 0.000 1.140 271 T CB -0.381 68.306 68.868 -0.302 0.000 0.870 271 T HN 0.637 nan 8.240 nan 0.000 0.445 272 A N 1.496 124.318 122.820 0.003 0.000 1.902 272 A HA 0.011 4.331 4.320 0.000 0.000 0.217 272 A C 2.288 180.010 177.584 0.229 0.000 1.181 272 A CA 1.180 53.340 52.037 0.205 0.000 0.623 272 A CB -0.855 18.255 19.000 0.184 0.000 0.818 272 A HN 0.474 nan 8.150 nan 0.000 0.443 273 L N -1.147 120.156 121.223 0.134 0.000 2.093 273 L HA -0.147 4.193 4.340 0.000 0.000 0.208 273 L C 2.545 179.495 176.870 0.134 0.000 1.085 273 L CA 0.958 55.878 54.840 0.134 0.000 0.755 273 L CB -0.577 41.545 42.059 0.104 0.000 0.904 273 L HN 0.443 nan 8.230 nan 0.000 0.435 274 L N -0.336 120.964 121.223 0.130 0.000 2.017 274 L HA -0.247 4.093 4.340 0.000 0.000 0.208 274 L C 2.411 179.372 176.870 0.152 0.000 1.073 274 L CA 1.702 56.621 54.840 0.131 0.000 0.745 274 L CB -0.699 41.432 42.059 0.120 0.000 0.894 274 L HN 0.097 nan 8.230 nan 0.000 0.432 275 F N 0.113 120.089 119.950 0.043 0.000 2.043 275 F HA -0.279 4.248 4.527 0.000 0.000 0.297 275 F C 2.143 177.937 175.800 -0.010 0.000 1.121 275 F CA 2.098 60.106 58.000 0.013 0.000 1.199 275 F CB -0.666 38.357 39.000 0.040 0.000 0.968 275 F HN 0.062 nan 8.300 nan 0.000 0.478 276 L N -0.124 121.048 121.223 -0.085 0.000 2.187 276 L HA -0.199 4.141 4.340 0.000 0.000 0.213 276 L C 2.484 179.286 176.870 -0.114 0.000 1.100 276 L CA 1.123 55.879 54.840 -0.140 0.000 0.765 276 L CB -1.232 40.889 42.059 0.103 0.000 0.904 276 L HN 0.301 nan 8.230 nan 0.000 0.437 277 A N -0.978 121.816 122.820 -0.044 0.000 2.238 277 A HA 0.042 4.362 4.320 0.000 0.000 0.208 277 A C 1.034 178.582 177.584 -0.059 0.000 1.177 277 A CA 0.048 52.074 52.037 -0.018 0.000 0.804 277 A CB -0.563 18.463 19.000 0.042 0.000 0.823 277 A HN 0.293 nan 8.150 nan 0.000 0.482 278 T N 2.826 117.298 114.554 -0.137 0.000 2.800 278 T HA 0.099 4.449 4.350 0.000 0.000 0.283 278 T C -1.450 173.187 174.700 -0.105 0.000 0.999 278 T CA -0.197 61.819 62.100 -0.140 0.000 1.176 278 T CB 0.577 69.269 68.868 -0.293 0.000 0.973 278 T HN 0.191 nan 8.240 nan 0.000 0.519 279 P HA -0.140 nan 4.420 nan 0.000 0.216 279 P C 1.385 178.671 177.300 -0.023 0.000 1.154 279 P CA 0.899 63.984 63.100 -0.025 0.000 0.865 279 P CB 0.215 31.910 31.700 -0.007 0.000 0.789 280 E N -1.456 118.740 120.200 -0.007 0.000 2.418 280 E HA -0.049 4.302 4.350 0.000 0.000 0.197 280 E C 1.653 178.246 176.600 -0.010 0.000 1.026 280 E CA 0.604 57.016 56.400 0.020 0.000 0.862 280 E CB -0.690 29.064 29.700 0.089 0.000 0.799 280 E HN 0.187 nan 8.360 nan 0.000 0.518 281 L N -1.526 119.632 121.223 -0.109 0.000 2.276 281 L HA 0.125 4.465 4.340 0.000 0.000 0.194 281 L C 0.783 177.600 176.870 -0.089 0.000 1.099 281 L CA 0.409 55.157 54.840 -0.154 0.000 0.800 281 L CB -0.120 41.714 42.059 -0.374 0.000 0.994 281 L HN -0.205 nan 8.230 nan 0.000 0.475 282 S N 0.958 116.605 115.700 -0.088 0.000 3.550 282 S HA -0.158 4.312 4.470 0.000 0.000 0.372 282 S C -0.038 174.564 174.600 0.004 0.000 0.966 282 S CA 0.217 58.400 58.200 -0.029 0.000 1.229 282 S CB -1.659 61.533 63.200 -0.013 0.000 0.917 282 S HN 0.241 nan 8.310 nan 0.000 0.496 283 I N 1.489 122.063 120.570 0.007 0.000 2.342 283 I HA 0.357 4.527 4.170 0.000 0.000 0.291 283 I C 0.510 176.709 176.117 0.136 0.000 1.010 283 I CA -0.438 60.909 61.300 0.078 0.000 1.308 283 I CB 0.996 39.056 38.000 0.099 0.000 1.400 283 I HN 0.251 nan 8.210 nan 0.000 0.488 284 I N 5.752 126.411 120.570 0.148 0.000 2.304 284 I HA 0.110 4.280 4.170 0.000 0.000 0.291 284 I C 1.406 177.617 176.117 0.157 0.000 1.018 284 I CA -0.426 60.974 61.300 0.166 0.000 1.260 284 I CB 0.980 39.091 38.000 0.185 0.000 1.390 284 I HN 0.686 nan 8.210 nan 0.000 0.475 285 H N 5.830 124.929 119.070 0.048 0.000 2.353 285 H HA -0.171 4.385 4.556 0.000 0.000 0.300 285 H C 1.368 176.633 175.328 -0.105 0.000 1.090 285 H CA 2.189 58.162 56.048 -0.125 0.000 1.327 285 H CB 0.449 30.048 29.762 -0.271 0.000 1.383 285 H HN 0.889 nan 8.280 nan 0.000 0.508 286 C N -0.140 119.215 119.300 0.092 0.000 4.784 286 C HA -0.192 4.268 4.460 0.000 0.000 0.261 286 C C 0.470 175.488 174.990 0.047 0.000 1.492 286 C CA 1.215 60.252 59.018 0.033 0.000 1.622 286 C CB -1.849 25.892 27.740 0.003 0.000 1.855 286 C HN 0.740 nan 8.230 nan 0.000 0.662 287 D N -0.377 120.147 120.400 0.207 0.000 3.118 287 D HA 0.303 4.943 4.640 0.000 0.000 0.352 287 D C -0.073 176.302 176.300 0.126 0.000 1.498 287 D CA -0.190 53.893 54.000 0.139 0.000 0.759 287 D CB -0.049 40.755 40.800 0.007 0.000 1.251 287 D HN 0.477 nan 8.370 nan 0.000 0.504 288 L N 1.934 123.168 121.223 0.017 0.000 2.462 288 L HA 0.255 4.595 4.340 0.000 0.000 0.272 288 L C 0.504 177.216 176.870 -0.264 0.000 1.166 288 L CA 0.621 55.316 54.840 -0.240 0.000 0.880 288 L CB 0.350 42.286 42.059 -0.204 0.000 1.142 288 L HN 0.168 nan 8.230 nan 0.000 0.473 289 K N 2.410 122.570 120.400 -0.399 0.000 2.615 289 K HA 0.412 4.732 4.320 0.000 0.000 0.291 289 K C -2.755 173.579 176.600 -0.445 0.000 1.017 289 K CA -1.471 54.384 56.287 -0.721 0.000 0.882 289 K CB 1.053 33.128 32.500 -0.708 0.000 1.522 289 K HN -0.097 nan 8.250 nan 0.000 0.412 290 P HA -0.147 nan 4.420 nan 0.000 0.218 290 P C 0.261 177.516 177.300 -0.075 0.000 1.148 290 P CA 1.344 64.364 63.100 -0.132 0.000 0.822 290 P CB 0.143 31.880 31.700 0.062 0.000 0.784 291 E N -1.179 118.964 120.200 -0.096 0.000 2.268 291 E HA -0.081 4.269 4.350 0.000 0.000 0.195 291 E C 1.091 177.645 176.600 -0.076 0.000 0.995 291 E CA 0.720 57.087 56.400 -0.056 0.000 0.836 291 E CB -0.585 29.063 29.700 -0.087 0.000 0.763 291 E HN 0.219 nan 8.360 nan 0.000 0.491 292 N N -0.023 118.601 118.700 -0.127 0.000 2.235 292 N HA 0.165 4.905 4.740 0.000 0.000 0.209 292 N C -0.657 174.761 175.510 -0.152 0.000 1.122 292 N CA 0.184 53.156 53.050 -0.130 0.000 0.845 292 N CB 0.676 39.077 38.487 -0.142 0.000 1.004 292 N HN 0.131 nan 8.380 nan 0.000 0.499 293 I N 1.194 121.677 120.570 -0.145 0.000 2.389 293 I HA 0.289 4.459 4.170 0.000 0.000 0.288 293 I C -0.955 175.087 176.117 -0.125 0.000 0.999 293 I CA -0.760 60.452 61.300 -0.147 0.000 1.129 293 I CB 1.578 39.459 38.000 -0.198 0.000 1.288 293 I HN -0.335 nan 8.210 nan 0.000 0.444 294 L N 6.721 127.885 121.223 -0.097 0.000 2.346 294 L HA 0.510 4.850 4.340 0.000 0.000 0.276 294 L C -0.213 176.590 176.870 -0.112 0.000 1.006 294 L CA -0.375 54.412 54.840 -0.089 0.000 0.817 294 L CB 1.743 43.769 42.059 -0.054 0.000 1.272 294 L HN 0.414 nan 8.230 nan 0.000 0.421 295 L N 1.851 122.972 121.223 -0.170 0.000 2.453 295 L HA 0.066 4.406 4.340 0.000 0.000 0.272 295 L C 1.025 177.822 176.870 -0.122 0.000 1.182 295 L CA -0.225 54.514 54.840 -0.168 0.000 0.858 295 L CB 0.755 42.629 42.059 -0.310 0.000 1.120 295 L HN 0.827 nan 8.230 nan 0.000 0.474 296 C N 1.272 120.535 119.300 -0.063 0.000 2.435 296 C HA -0.040 4.420 4.460 0.000 0.000 0.279 296 C C 1.083 176.033 174.990 -0.066 0.000 1.321 296 C CA 0.392 59.383 59.018 -0.044 0.000 1.752 296 C CB -1.125 26.602 27.740 -0.022 0.000 1.959 296 C HN 0.856 nan 8.230 nan 0.000 0.500 297 N N -1.041 117.601 118.700 -0.096 0.000 2.446 297 N HA 0.157 4.897 4.740 0.000 0.000 0.272 297 N C -2.700 172.720 175.510 -0.149 0.000 1.127 297 N CA -0.823 52.169 53.050 -0.098 0.000 0.896 297 N CB 1.895 40.353 38.487 -0.049 0.000 1.658 297 N HN -0.233 nan 8.380 nan 0.000 0.483 298 P HA -0.015 nan 4.420 nan 0.000 0.222 298 P C 0.461 177.736 177.300 -0.042 0.000 1.147 298 P CA 1.166 64.169 63.100 -0.161 0.000 0.790 298 P CB 0.368 32.101 31.700 0.055 0.000 0.780 299 K N -0.795 119.591 120.400 -0.023 0.000 2.372 299 K HA 0.212 4.532 4.320 0.000 0.000 0.200 299 K C 0.628 177.224 176.600 -0.007 0.000 1.022 299 K CA 0.138 56.424 56.287 -0.002 0.000 1.125 299 K CB 0.822 33.323 32.500 0.000 0.000 0.855 299 K HN 0.270 nan 8.250 nan 0.000 0.524 300 R N -0.643 119.849 120.500 -0.013 0.000 2.774 300 R HA 0.205 4.545 4.340 0.000 0.000 0.272 300 R C 0.450 176.768 176.300 0.030 0.000 1.000 300 R CA -0.330 55.769 56.100 -0.001 0.000 0.906 300 R CB 1.393 31.688 30.300 -0.007 0.000 1.227 300 R HN -0.040 nan 8.270 nan 0.000 0.468 301 S N -0.661 115.066 115.700 0.045 0.000 2.577 301 S HA 0.217 4.687 4.470 0.000 0.000 0.219 301 S C 0.582 175.306 174.600 0.208 0.000 0.962 301 S CA -0.450 57.821 58.200 0.118 0.000 0.921 301 S CB 0.478 63.667 63.200 -0.019 0.000 0.789 301 S HN 0.622 nan 8.310 nan 0.000 0.497 302 A N 2.331 125.231 122.820 0.133 0.000 2.401 302 A HA 0.665 4.985 4.320 0.000 0.000 0.259 302 A C 0.185 177.853 177.584 0.140 0.000 1.103 302 A CA -0.772 51.357 52.037 0.154 0.000 0.789 302 A CB -0.216 18.834 19.000 0.084 0.000 1.035 302 A HN 0.801 nan 8.150 nan 0.000 0.491 303 I N -0.957 119.721 120.570 0.181 0.000 2.892 303 I HA 0.771 4.941 4.170 0.000 0.000 0.306 303 I C -0.564 175.638 176.117 0.142 0.000 1.078 303 I CA -1.061 60.289 61.300 0.084 0.000 1.032 303 I CB 2.324 40.302 38.000 -0.038 0.000 1.229 303 I HN 0.495 nan 8.210 nan 0.000 0.435 304 K N 3.753 124.196 120.400 0.072 0.000 2.435 304 K HA 0.632 4.952 4.320 0.000 0.000 0.251 304 K C -1.258 175.380 176.600 0.063 0.000 0.954 304 K CA -0.757 55.597 56.287 0.112 0.000 0.820 304 K CB 2.980 35.541 32.500 0.102 0.000 1.292 304 K HN 0.524 nan 8.250 nan 0.000 0.436 305 I N 2.847 123.488 120.570 0.119 0.000 2.441 305 I HA 0.130 4.300 4.170 0.000 0.000 0.287 305 I C 0.296 176.522 176.117 0.182 0.000 1.049 305 I CA -0.628 60.716 61.300 0.075 0.000 1.381 305 I CB 0.905 38.955 38.000 0.082 0.000 1.409 305 I HN 0.320 nan 8.210 nan 0.000 0.523 306 V N 1.999 121.951 119.914 0.063 0.000 3.177 306 V HA 0.607 4.727 4.120 0.000 0.000 0.319 306 V C -0.243 175.907 176.094 0.092 0.000 1.125 306 V CA -0.732 61.609 62.300 0.067 0.000 1.029 306 V CB 1.701 33.464 31.823 -0.099 0.000 1.119 306 V HN 0.854 nan 8.190 nan 0.000 0.452 307 D N 0.203 120.640 120.400 0.061 0.000 3.729 307 D HA -0.203 4.437 4.640 0.000 0.000 0.242 307 D C -0.582 175.626 176.300 -0.154 0.000 1.091 307 D CA 0.733 54.727 54.000 -0.011 0.000 1.096 307 D CB -1.006 39.746 40.800 -0.081 0.000 0.901 307 D HN 0.686 nan 8.370 nan 0.000 0.416 308 F N 0.436 120.328 119.950 -0.096 0.000 2.798 308 F HA 0.335 4.862 4.527 0.000 0.000 0.291 308 F C 2.124 177.827 175.800 -0.163 0.000 1.174 308 F CA 0.179 58.063 58.000 -0.194 0.000 1.392 308 F CB 0.677 39.659 39.000 -0.031 0.000 0.966 308 F HN 0.360 nan 8.300 nan 0.000 0.509 309 G N -0.845 107.879 108.800 -0.126 0.000 2.511 309 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 309 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 309 G C 1.393 176.194 174.900 -0.166 0.000 1.133 309 G CA 0.405 45.414 45.100 -0.151 0.000 0.792 309 G HN 0.315 nan 8.290 nan 0.000 0.539 310 S N 0.396 115.972 115.700 -0.208 0.000 2.568 310 S HA 0.302 4.772 4.470 0.000 0.000 0.232 310 S C 0.735 175.322 174.600 -0.021 0.000 0.975 310 S CA -0.424 57.721 58.200 -0.092 0.000 0.949 310 S CB 0.590 63.703 63.200 -0.144 0.000 0.829 310 S HN 0.190 nan 8.310 nan 0.000 0.479 311 S N 2.011 117.681 115.700 -0.050 0.000 2.632 311 S HA 0.582 5.052 4.470 0.000 0.000 0.271 311 S C 0.313 174.968 174.600 0.093 0.000 1.260 311 S CA -0.727 57.480 58.200 0.011 0.000 1.010 311 S CB 0.753 64.004 63.200 0.085 0.000 0.965 311 S HN 0.679 nan 8.310 nan 0.000 0.534 312 C N 1.035 120.399 119.300 0.106 0.000 3.236 312 C HA 0.675 5.135 4.460 0.000 0.000 0.312 312 C C -0.894 174.145 174.990 0.081 0.000 1.374 312 C CA -1.068 58.001 59.018 0.086 0.000 1.455 312 C CB 0.457 28.246 27.740 0.080 0.000 1.834 312 C HN 0.815 nan 8.230 nan 0.000 0.460 313 Q N 0.498 120.326 119.800 0.047 0.000 2.221 313 Q HA 0.515 4.855 4.340 0.000 0.000 0.242 313 Q C -0.622 175.388 176.000 0.017 0.000 0.940 313 Q CA -0.746 55.076 55.803 0.031 0.000 0.896 313 Q CB 1.338 30.084 28.738 0.013 0.000 1.226 313 Q HN 0.666 nan 8.270 nan 0.000 0.463 314 L N 1.363 122.593 121.223 0.012 0.000 2.601 314 L HA 0.037 4.377 4.340 0.000 0.000 0.277 314 L C 1.098 177.951 176.870 -0.027 0.000 1.219 314 L CA 2.307 57.142 54.840 -0.007 0.000 0.915 314 L CB -0.244 41.816 42.059 0.001 0.000 1.160 314 L HN 0.947 nan 8.230 nan 0.000 0.494 315 G N 2.877 111.644 108.800 -0.055 0.000 2.195 315 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 315 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 315 G C 0.599 175.463 174.900 -0.060 0.000 0.984 315 G CA 0.363 45.428 45.100 -0.059 0.000 0.633 315 G HN 0.601 nan 8.290 nan 0.000 0.525 316 Q N 0.295 120.063 119.800 -0.053 0.000 2.165 316 Q HA 0.262 4.602 4.340 0.000 0.000 0.245 316 Q C 0.883 176.843 176.000 -0.067 0.000 0.841 316 Q CA -0.524 55.247 55.803 -0.054 0.000 1.078 316 Q CB 0.776 29.494 28.738 -0.033 0.000 1.169 316 Q HN 0.517 nan 8.270 nan 0.000 0.475 317 R N 0.485 120.931 120.500 -0.090 0.000 2.758 317 R HA 0.058 4.398 4.340 0.000 0.000 0.263 317 R C 0.966 177.190 176.300 -0.127 0.000 1.010 317 R CA 0.869 56.912 56.100 -0.094 0.000 1.114 317 R CB 0.569 30.739 30.300 -0.218 0.000 0.985 317 R HN 0.240 nan 8.270 nan 0.000 0.439 318 I N -0.259 120.212 120.570 -0.164 0.000 4.881 318 I HA 0.090 4.260 4.170 0.000 0.000 0.319 318 I C -0.528 175.368 176.117 -0.368 0.000 1.205 318 I CA -0.115 60.950 61.300 -0.391 0.000 1.368 318 I CB 0.441 37.959 38.000 -0.803 0.000 1.484 318 I HN 0.398 nan 8.210 nan 0.000 0.486 319 Y N 1.776 122.138 120.300 0.103 0.000 2.485 319 Y HA 0.591 5.141 4.550 0.000 0.000 0.345 319 Y C 0.147 176.142 175.900 0.158 0.000 0.998 319 Y CA -0.893 57.267 58.100 0.100 0.000 1.059 319 Y CB 0.946 39.451 38.460 0.074 0.000 1.234 319 Y HN -0.066 nan 8.280 nan 0.000 0.461 323 Q N 0.652 120.438 119.800 -0.023 0.000 3.234 323 Q HA -0.046 4.294 4.340 0.000 0.000 0.026 323 Q C -0.950 175.089 176.000 0.064 0.000 1.709 323 Q CA 0.452 56.273 55.803 0.030 0.000 0.241 323 Q CB -0.605 28.155 28.738 0.036 0.000 0.585 323 Q HN 0.802 nan 8.270 nan 0.000 0.322 324 S N 0.887 116.659 115.700 0.120 0.000 2.548 324 S HA 0.103 4.573 4.470 0.000 0.000 0.277 324 S C 1.184 175.897 174.600 0.188 0.000 1.315 324 S CA -0.241 58.039 58.200 0.132 0.000 1.050 324 S CB 1.230 64.517 63.200 0.145 0.000 0.918 324 S HN 0.546 nan 8.310 nan 0.000 0.497 325 R N 1.827 122.393 120.500 0.109 0.000 2.133 325 R HA -0.156 4.184 4.340 0.000 0.000 0.247 325 R C 1.099 177.544 176.300 0.241 0.000 1.151 325 R CA 1.757 57.949 56.100 0.154 0.000 0.971 325 R CB -0.263 30.134 30.300 0.162 0.000 0.866 325 R HN 0.623 nan 8.270 nan 0.000 0.447 326 F N -0.709 119.151 119.950 -0.150 0.000 2.293 326 F HA -0.110 4.417 4.527 0.000 0.000 0.300 326 F C 1.012 176.520 175.800 -0.486 0.000 1.086 326 F CA 0.799 58.535 58.000 -0.440 0.000 1.375 326 F CB -0.355 38.098 39.000 -0.911 0.000 1.045 326 F HN 0.075 nan 8.300 nan 0.000 0.516 327 Y N -1.105 119.413 120.300 0.364 0.000 2.660 327 Y HA 0.276 4.826 4.550 0.000 0.000 0.254 327 Y C 0.940 177.040 175.900 0.334 0.000 1.176 327 Y CA -0.756 57.543 58.100 0.332 0.000 1.195 327 Y CB -0.150 38.435 38.460 0.208 0.000 1.190 327 Y HN -0.244 nan 8.280 nan 0.000 0.535 328 R N 1.917 122.595 120.500 0.297 0.000 2.308 328 R HA 0.366 4.706 4.340 0.000 0.000 0.305 328 R C 0.229 176.451 176.300 -0.130 0.000 1.053 328 R CA -0.162 55.997 56.100 0.098 0.000 0.957 328 R CB 0.711 31.031 30.300 0.033 0.000 1.022 328 R HN 0.265 nan 8.270 nan 0.000 0.461 329 S N 4.210 119.689 115.700 -0.368 0.000 2.600 329 S HA 0.194 4.664 4.470 0.000 0.000 0.265 329 S C -1.909 172.248 174.600 -0.738 0.000 1.325 329 S CA -1.220 56.401 58.200 -0.964 0.000 1.002 329 S CB 1.238 64.085 63.200 -0.587 0.000 0.921 329 S HN 0.506 nan 8.310 nan 0.000 0.554 330 P HA -0.172 nan 4.420 nan 0.000 0.215 330 P C 1.742 178.859 177.300 -0.306 0.000 1.157 330 P CA 1.409 64.196 63.100 -0.522 0.000 0.868 330 P CB -0.125 31.323 31.700 -0.419 0.000 0.788 331 E N -0.038 120.006 120.200 -0.260 0.000 2.097 331 E HA -0.146 4.204 4.350 0.000 0.000 0.196 331 E C 1.871 178.438 176.600 -0.055 0.000 1.000 331 E CA 1.535 57.871 56.400 -0.107 0.000 0.804 331 E CB -1.554 28.129 29.700 -0.030 0.000 0.740 331 E HN 0.108 nan 8.360 nan 0.000 0.454 332 V N 1.498 121.329 119.914 -0.137 0.000 2.548 332 V HA -0.177 3.943 4.120 0.000 0.000 0.249 332 V C 2.583 178.650 176.094 -0.046 0.000 1.055 332 V CA 1.194 63.421 62.300 -0.122 0.000 1.065 332 V CB -0.500 31.177 31.823 -0.244 0.000 0.681 332 V HN 0.154 nan 8.190 nan 0.000 0.462 333 L N -0.821 120.353 121.223 -0.083 0.000 2.109 333 L HA -0.068 4.272 4.340 0.000 0.000 0.207 333 L C 2.087 179.070 176.870 0.188 0.000 1.086 333 L CA 1.367 56.216 54.840 0.015 0.000 0.760 333 L CB -0.260 41.672 42.059 -0.212 0.000 0.910 333 L HN 0.273 nan 8.230 nan 0.000 0.437 334 L N -0.557 120.717 121.223 0.085 0.000 2.591 334 L HA 0.157 4.497 4.340 0.000 0.000 0.228 334 L C 1.279 178.209 176.870 0.099 0.000 1.133 334 L CA 0.437 55.367 54.840 0.150 0.000 0.880 334 L CB -0.268 41.798 42.059 0.011 0.000 1.033 334 L HN 0.452 nan 8.230 nan 0.000 0.450 335 G N 0.218 109.071 108.800 0.089 0.000 2.147 335 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 335 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 335 G C 0.205 175.155 174.900 0.083 0.000 1.005 335 G CA 0.106 45.258 45.100 0.087 0.000 0.713 335 G HN 0.251 nan 8.290 nan 0.000 0.515 336 M N 0.070 119.718 119.600 0.080 0.000 2.368 336 M HA 0.428 4.908 4.480 0.000 0.000 0.311 336 M C -1.842 174.522 176.300 0.107 0.000 1.168 336 M CA -1.960 53.379 55.300 0.064 0.000 1.044 336 M CB 0.438 33.053 32.600 0.026 0.000 1.506 336 M HN -0.094 nan 8.290 nan 0.000 0.475 337 P HA 0.039 nan 4.420 nan 0.000 0.267 337 P C -1.774 175.557 177.300 0.051 0.000 1.200 337 P CA 0.300 63.378 63.100 -0.036 0.000 0.772 337 P CB 0.128 31.796 31.700 -0.054 0.000 0.855 338 Y N -0.579 119.724 120.300 0.006 0.000 2.609 338 Y HA 0.801 5.351 4.550 0.000 0.000 0.342 338 Y C -0.652 175.261 175.900 0.022 0.000 1.058 338 Y CA -1.227 56.879 58.100 0.010 0.000 1.055 338 Y CB 1.331 39.795 38.460 0.007 0.000 1.292 338 Y HN 0.412 nan 8.280 nan 0.000 0.476 339 D N 0.359 120.911 120.400 0.255 0.000 3.009 339 D HA 0.194 4.834 4.640 0.000 0.000 0.318 339 D C 0.115 176.530 176.300 0.192 0.000 1.273 339 D CA -0.679 53.416 54.000 0.157 0.000 1.001 339 D CB 0.369 41.217 40.800 0.080 0.000 1.411 339 D HN 0.466 nan 8.370 nan 0.000 0.577 340 L N 0.435 121.742 121.223 0.140 0.000 2.187 340 L HA 0.082 4.422 4.340 0.000 0.000 0.213 340 L C 2.508 179.466 176.870 0.147 0.000 1.100 340 L CA 2.013 56.936 54.840 0.139 0.000 0.765 340 L CB -1.159 40.967 42.059 0.111 0.000 0.904 340 L HN 0.657 nan 8.230 nan 0.000 0.437 341 A N 0.258 123.165 122.820 0.145 0.000 2.024 341 A HA -0.216 4.104 4.320 0.000 0.000 0.220 341 A C 2.235 179.925 177.584 0.177 0.000 1.164 341 A CA 1.789 53.919 52.037 0.155 0.000 0.643 341 A CB -0.986 18.100 19.000 0.143 0.000 0.806 341 A HN 0.608 nan 8.150 nan 0.000 0.451 342 I N -2.892 117.772 120.570 0.156 0.000 2.361 342 I HA -0.186 3.984 4.170 0.000 0.000 0.251 342 I C 1.296 177.524 176.117 0.185 0.000 1.133 342 I CA 2.095 63.474 61.300 0.132 0.000 1.413 342 I CB -0.493 37.519 38.000 0.021 0.000 1.073 342 I HN 0.019 nan 8.210 nan 0.000 0.424 343 D N 1.095 121.593 120.400 0.163 0.000 2.149 343 D HA -0.150 4.490 4.640 0.000 0.000 0.201 343 D C 2.036 178.431 176.300 0.158 0.000 0.972 343 D CA 1.346 55.434 54.000 0.148 0.000 0.835 343 D CB -0.150 40.725 40.800 0.125 0.000 0.966 343 D HN 0.379 nan 8.370 nan 0.000 0.476 344 M N -0.057 119.646 119.600 0.173 0.000 2.159 344 M HA -0.099 4.381 4.480 0.000 0.000 0.263 344 M C 1.836 178.242 176.300 0.177 0.000 1.063 344 M CA 1.160 56.553 55.300 0.156 0.000 1.110 344 M CB -0.412 32.279 32.600 0.152 0.000 1.374 344 M HN 0.211 nan 8.290 nan 0.000 0.411 345 W N 0.286 121.620 121.300 0.057 0.000 2.355 345 W HA -0.191 4.469 4.660 0.000 0.000 0.309 345 W C 1.910 178.487 176.519 0.097 0.000 1.206 345 W CA 1.985 59.365 57.345 0.059 0.000 1.284 345 W CB -0.937 28.551 29.460 0.047 0.000 1.145 345 W HN 0.251 nan 8.180 nan 0.000 0.502 346 S N 1.416 117.343 115.700 0.377 0.000 2.370 346 S HA -0.255 4.215 4.470 0.000 0.000 0.226 346 S C 1.739 176.418 174.600 0.132 0.000 1.033 346 S CA 1.688 60.070 58.200 0.304 0.000 1.011 346 S CB -0.964 62.378 63.200 0.236 0.000 0.852 346 S HN 0.283 nan 8.310 nan 0.000 0.457 347 L N 2.123 123.391 121.223 0.075 0.000 2.083 347 L HA 0.021 4.361 4.340 0.000 0.000 0.209 347 L C 2.205 179.076 176.870 0.002 0.000 1.083 347 L CA 1.951 56.813 54.840 0.037 0.000 0.752 347 L CB -1.299 40.788 42.059 0.048 0.000 0.899 347 L HN 0.293 nan 8.230 nan 0.000 0.433 348 G N -1.266 107.484 108.800 -0.083 0.000 2.421 348 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 348 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 348 G C 1.580 176.356 174.900 -0.206 0.000 1.171 348 G CA 0.968 45.949 45.100 -0.198 0.000 0.775 348 G HN 0.535 nan 8.290 nan 0.000 0.543 349 C N 0.367 119.546 119.300 -0.203 0.000 2.429 349 C HA 0.030 4.490 4.460 0.000 0.000 0.277 349 C C 2.824 177.869 174.990 0.091 0.000 1.262 349 C CA 0.434 59.390 59.018 -0.104 0.000 1.733 349 C CB -1.038 26.741 27.740 0.064 0.000 2.010 349 C HN 0.466 nan 8.230 nan 0.000 0.483 350 I N 0.658 121.327 120.570 0.164 0.000 2.179 350 I HA -0.224 3.946 4.170 0.000 0.000 0.242 350 I C 2.403 178.614 176.117 0.156 0.000 1.088 350 I CA 1.640 63.038 61.300 0.163 0.000 1.357 350 I CB -0.385 37.638 38.000 0.037 0.000 1.051 350 I HN 0.324 nan 8.210 nan 0.000 0.409 351 L N -0.319 120.988 121.223 0.141 0.000 2.093 351 L HA -0.169 4.171 4.340 0.000 0.000 0.208 351 L C 2.527 179.597 176.870 0.334 0.000 1.085 351 L CA 0.796 55.786 54.840 0.251 0.000 0.755 351 L CB -0.555 41.675 42.059 0.285 0.000 0.904 351 L HN 0.087 nan 8.230 nan 0.000 0.435 352 V N 0.028 120.040 119.914 0.163 0.000 2.343 352 V HA -0.299 3.821 4.120 0.000 0.000 0.247 352 V C 2.488 178.692 176.094 0.184 0.000 1.051 352 V CA 2.063 64.455 62.300 0.154 0.000 1.036 352 V CB -0.457 31.311 31.823 -0.092 0.000 0.654 352 V HN 0.523 nan 8.190 nan 0.000 0.451 353 E N -0.331 119.957 120.200 0.147 0.000 2.110 353 E HA -0.246 4.104 4.350 0.000 0.000 0.193 353 E C 2.249 178.979 176.600 0.217 0.000 0.988 353 E CA 1.344 57.850 56.400 0.177 0.000 0.804 353 E CB -0.072 29.772 29.700 0.239 0.000 0.745 353 E HN 0.351 nan 8.360 nan 0.000 0.458 354 M N -0.053 119.692 119.600 0.242 0.000 2.279 354 M HA -0.123 4.357 4.480 0.000 0.000 0.264 354 M C 1.961 178.417 176.300 0.261 0.000 1.062 354 M CA 1.529 56.981 55.300 0.254 0.000 1.099 354 M CB -0.956 31.823 32.600 0.299 0.000 1.394 354 M HN 0.262 nan 8.290 nan 0.000 0.426 355 H N -0.171 118.999 119.070 0.167 0.000 2.486 355 H HA 0.034 4.590 4.556 0.000 0.000 0.287 355 H C 1.909 177.321 175.328 0.141 0.000 1.010 355 H CA 1.894 58.025 56.048 0.138 0.000 1.324 355 H CB 0.327 30.163 29.762 0.124 0.000 1.446 355 H HN 0.389 nan 8.280 nan 0.000 0.537 356 T N -3.762 110.838 114.554 0.076 0.000 3.054 356 T HA 0.185 4.535 4.350 0.000 0.000 0.259 356 T C 1.821 176.542 174.700 0.034 0.000 1.092 356 T CA 0.704 62.803 62.100 -0.000 0.000 1.121 356 T CB -0.160 68.728 68.868 0.033 0.000 0.912 356 T HN 0.488 nan 8.240 nan 0.000 0.489 357 G N 0.857 109.719 108.800 0.102 0.000 2.179 357 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 357 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 357 G C -0.175 174.864 174.900 0.231 0.000 0.977 357 G CA 0.357 45.568 45.100 0.185 0.000 0.641 357 G HN 0.923 nan 8.290 nan 0.000 0.533 358 E N 0.320 120.609 120.200 0.149 0.000 2.331 358 E HA 0.566 4.916 4.350 0.000 0.000 0.275 358 E C -2.884 173.756 176.600 0.068 0.000 0.895 358 E CA -2.435 54.021 56.400 0.093 0.000 0.753 358 E CB 2.373 32.087 29.700 0.024 0.000 1.216 358 E HN 0.031 nan 8.360 nan 0.000 0.434 359 P HA -0.013 nan 4.420 nan 0.000 0.268 359 P C 0.437 177.609 177.300 -0.213 0.000 1.205 359 P CA -0.273 62.803 63.100 -0.040 0.000 0.771 359 P CB 0.616 32.212 31.700 -0.173 0.000 0.858 360 L N 3.477 124.515 121.223 -0.310 0.000 1.994 360 L HA 0.046 4.386 4.340 0.000 0.000 0.208 360 L C 0.314 176.795 176.870 -0.649 0.000 1.071 360 L CA 2.017 56.502 54.840 -0.592 0.000 0.745 360 L CB -0.716 40.791 42.059 -0.919 0.000 0.892 360 L HN 0.187 nan 8.230 nan 0.000 0.431 361 F N -0.128 119.673 119.950 -0.249 0.000 2.434 361 F HA 0.360 4.887 4.527 0.000 0.000 0.367 361 F C 0.379 175.866 175.800 -0.522 0.000 1.093 361 F CA -1.015 56.831 58.000 -0.256 0.000 1.085 361 F CB 0.562 39.488 39.000 -0.124 0.000 1.322 361 F HN -0.023 nan 8.300 nan 0.000 0.452 362 S N 0.866 116.295 115.700 -0.453 0.000 3.315 362 S HA 0.543 5.013 4.470 0.000 0.000 0.195 362 S C 0.434 174.788 174.600 -0.410 0.000 1.394 362 S CA -0.689 56.917 58.200 -0.990 0.000 0.983 362 S CB 0.109 62.840 63.200 -0.781 0.000 1.370 362 S HN 0.691 nan 8.310 nan 0.000 0.491 363 G N 0.689 109.379 108.800 -0.182 0.000 2.442 363 G HA2 0.500 4.460 3.960 0.000 0.000 0.249 363 G HA3 0.500 4.460 3.960 0.000 0.000 0.249 363 G C 0.837 175.829 174.900 0.153 0.000 1.263 363 G CA -0.419 44.704 45.100 0.037 0.000 0.846 363 G HN 0.786 nan 8.290 nan 0.000 0.555 364 A N 1.954 124.850 122.820 0.127 0.000 2.132 364 A HA 0.282 4.602 4.320 0.000 0.000 0.213 364 A C 1.052 178.703 177.584 0.112 0.000 1.154 364 A CA 1.117 53.232 52.037 0.130 0.000 0.753 364 A CB -0.320 18.737 19.000 0.095 0.000 0.826 364 A HN 0.917 nan 8.150 nan 0.000 0.469 365 N N -3.020 115.744 118.700 0.106 0.000 3.179 365 N HA 0.149 4.889 4.740 0.000 0.000 0.250 365 N C -0.062 175.508 175.510 0.100 0.000 1.507 365 N CA -0.310 52.796 53.050 0.093 0.000 0.883 365 N CB 0.079 38.611 38.487 0.075 0.000 1.435 365 N HN -0.076 nan 8.380 nan 0.000 0.532 366 E N -0.410 119.861 120.200 0.118 0.000 2.077 366 E HA -0.116 4.234 4.350 0.000 0.000 0.193 366 E C 1.294 178.054 176.600 0.266 0.000 0.989 366 E CA 1.597 58.113 56.400 0.193 0.000 0.800 366 E CB -0.127 29.736 29.700 0.272 0.000 0.746 366 E HN 0.371 nan 8.360 nan 0.000 0.452 367 V N 1.649 121.706 119.914 0.238 0.000 2.255 367 V HA -0.279 3.841 4.120 0.000 0.000 0.247 367 V C 2.136 178.240 176.094 0.017 0.000 1.051 367 V CA 2.272 64.698 62.300 0.210 0.000 1.018 367 V CB -0.524 31.346 31.823 0.079 0.000 0.641 367 V HN 0.262 nan 8.190 nan 0.000 0.445 368 D N -0.882 119.545 120.400 0.045 0.000 2.178 368 D HA -0.213 4.427 4.640 0.000 0.000 0.201 368 D C 2.128 178.405 176.300 -0.038 0.000 0.980 368 D CA 1.275 55.305 54.000 0.050 0.000 0.842 368 D CB -0.046 40.845 40.800 0.153 0.000 0.948 368 D HN 0.411 nan 8.370 nan 0.000 0.472 369 Q N -0.562 119.218 119.800 -0.033 0.000 2.050 369 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 369 Q C 1.959 177.818 176.000 -0.235 0.000 0.980 369 Q CA 1.464 57.216 55.803 -0.085 0.000 0.840 369 Q CB -0.416 28.299 28.738 -0.037 0.000 0.898 369 Q HN 0.324 nan 8.270 nan 0.000 0.424 370 M N 0.275 119.666 119.600 -0.348 0.000 2.086 370 M HA -0.110 4.370 4.480 0.000 0.000 0.261 370 M C 1.432 177.481 176.300 -0.418 0.000 1.067 370 M CA 1.717 56.698 55.300 -0.533 0.000 1.116 370 M CB -0.567 31.393 32.600 -1.067 0.000 1.348 370 M HN 0.250 nan 8.290 nan 0.000 0.407 371 N N -0.002 118.420 118.700 -0.464 0.000 2.149 371 N HA -0.175 4.565 4.740 0.000 0.000 0.188 371 N C 1.613 176.876 175.510 -0.411 0.000 1.019 371 N CA 1.406 54.091 53.050 -0.610 0.000 0.857 371 N CB -0.161 37.530 38.487 -1.326 0.000 0.997 371 N HN 0.481 nan 8.380 nan 0.000 0.426 372 K N 0.576 120.821 120.400 -0.260 0.000 2.155 372 K HA 0.066 4.386 4.320 0.000 0.000 0.203 372 K C 2.039 178.599 176.600 -0.065 0.000 1.052 372 K CA 0.480 56.754 56.287 -0.023 0.000 0.948 372 K CB 0.097 32.651 32.500 0.091 0.000 0.728 372 K HN 0.136 nan 8.250 nan 0.000 0.448 373 I N 0.263 120.580 120.570 -0.421 0.000 2.252 373 I HA -0.246 3.924 4.170 0.000 0.000 0.245 373 I C 1.972 177.992 176.117 -0.162 0.000 1.102 373 I CA 0.931 61.797 61.300 -0.724 0.000 1.385 373 I CB -0.137 37.469 38.000 -0.657 0.000 1.064 373 I HN -0.089 nan 8.210 nan 0.000 0.414 374 V N 0.716 120.590 119.914 -0.067 0.000 2.594 374 V HA -0.243 3.877 4.120 0.000 0.000 0.253 374 V C 2.290 178.428 176.094 0.074 0.000 1.069 374 V CA 1.663 63.999 62.300 0.060 0.000 1.082 374 V CB -0.695 31.161 31.823 0.056 0.000 0.680 374 V HN 0.439 nan 8.190 nan 0.000 0.469 375 E N -0.229 120.008 120.200 0.062 0.000 2.110 375 E HA -0.171 4.180 4.350 0.000 0.000 0.193 375 E C 2.162 178.834 176.600 0.121 0.000 0.988 375 E CA 1.539 58.002 56.400 0.105 0.000 0.804 375 E CB -0.061 29.720 29.700 0.136 0.000 0.745 375 E HN 0.512 nan 8.360 nan 0.000 0.458 376 V N 0.341 120.352 119.914 0.162 0.000 2.575 376 V HA -0.070 4.050 4.120 0.000 0.000 0.242 376 V C 1.824 177.986 176.094 0.114 0.000 1.045 376 V CA 0.996 63.392 62.300 0.159 0.000 1.065 376 V CB 0.050 32.039 31.823 0.277 0.000 0.717 376 V HN 0.195 nan 8.190 nan 0.000 0.467 377 L N -0.452 120.842 121.223 0.119 0.000 2.766 377 L HA 0.592 4.932 4.340 0.000 0.000 0.242 377 L C 1.051 178.049 176.870 0.212 0.000 1.136 377 L CA 0.572 55.468 54.840 0.095 0.000 0.933 377 L CB 0.227 42.237 42.059 -0.083 0.000 1.241 377 L HN 0.489 nan 8.230 nan 0.000 0.522 378 G N 0.884 109.797 108.800 0.189 0.000 2.660 378 G HA2 -0.174 3.786 3.960 0.000 0.000 0.247 378 G HA3 -0.174 3.786 3.960 0.000 0.000 0.247 378 G C -0.492 174.490 174.900 0.138 0.000 1.328 378 G CA -0.942 44.249 45.100 0.152 0.000 0.884 378 G HN -0.106 nan 8.290 nan 0.000 0.531 379 I N 2.105 122.687 120.570 0.020 0.000 2.496 379 I HA 0.245 4.415 4.170 0.000 0.000 0.285 379 I C -1.415 174.455 176.117 -0.411 0.000 1.080 379 I CA -1.444 59.766 61.300 -0.149 0.000 1.404 379 I CB 0.455 38.385 38.000 -0.117 0.000 1.403 379 I HN 0.252 nan 8.210 nan 0.000 0.539 380 P HA 0.149 nan 4.420 nan 0.000 0.269 380 P C -2.455 174.412 177.300 -0.721 0.000 1.217 380 P CA -0.848 61.517 63.100 -1.224 0.000 0.783 380 P CB -0.409 30.464 31.700 -1.377 0.000 0.898 381 P HA -0.050 nan 4.420 nan 0.000 0.266 381 P C 0.531 177.562 177.300 -0.448 0.000 1.193 381 P CA 0.298 63.171 63.100 -0.379 0.000 0.770 381 P CB 0.259 31.736 31.700 -0.372 0.000 0.836 382 A N 3.153 125.855 122.820 -0.198 0.000 1.908 382 A HA -0.249 4.071 4.320 0.000 0.000 0.218 382 A C 1.969 179.490 177.584 -0.105 0.000 1.181 382 A CA 1.860 53.860 52.037 -0.063 0.000 0.627 382 A CB -1.695 17.383 19.000 0.130 0.000 0.818 382 A HN 0.818 nan 8.150 nan 0.000 0.445 383 H N -1.041 117.994 119.070 -0.059 0.000 2.457 383 H HA 0.022 4.578 4.556 0.000 0.000 0.294 383 H C 1.874 177.153 175.328 -0.082 0.000 1.064 383 H CA 1.382 57.407 56.048 -0.039 0.000 1.330 383 H CB -0.441 29.306 29.762 -0.025 0.000 1.395 383 H HN 0.504 nan 8.280 nan 0.000 0.541 384 I N 0.870 121.024 120.570 -0.694 0.000 2.277 384 I HA -0.184 3.986 4.170 0.000 0.000 0.243 384 I C 2.704 178.567 176.117 -0.422 0.000 1.094 384 I CA 0.486 61.504 61.300 -0.469 0.000 1.393 384 I CB -0.144 37.524 38.000 -0.554 0.000 1.078 384 I HN 0.143 nan 8.210 nan 0.000 0.417 385 L N 0.614 121.448 121.223 -0.648 0.000 2.079 385 L HA -0.263 4.077 4.340 0.000 0.000 0.210 385 L C 2.070 178.660 176.870 -0.467 0.000 1.081 385 L CA 1.337 55.597 54.840 -0.966 0.000 0.752 385 L CB -0.755 40.086 42.059 -2.030 0.000 0.896 385 L HN 0.288 nan 8.230 nan 0.000 0.433 386 D N -0.523 119.853 120.400 -0.041 0.000 2.218 386 D HA -0.157 4.483 4.640 0.000 0.000 0.204 386 D C 2.199 178.566 176.300 0.112 0.000 0.976 386 D CA 0.938 55.081 54.000 0.238 0.000 0.853 386 D CB -0.029 40.901 40.800 0.217 0.000 0.939 386 D HN 0.370 nan 8.370 nan 0.000 0.481 387 Q N -0.221 119.585 119.800 0.010 0.000 2.408 387 Q HA 0.229 4.569 4.340 0.000 0.000 0.205 387 Q C 0.423 176.417 176.000 -0.010 0.000 0.919 387 Q CA 0.025 55.834 55.803 0.010 0.000 0.932 387 Q CB 0.389 29.129 28.738 0.004 0.000 1.058 387 Q HN 0.102 nan 8.270 nan 0.000 0.517 388 A N 2.583 125.366 122.820 -0.062 0.000 2.354 388 A HA 0.348 4.668 4.320 0.000 0.000 0.281 388 A C -1.562 176.030 177.584 0.014 0.000 1.174 388 A CA -1.105 50.900 52.037 -0.054 0.000 0.828 388 A CB 0.410 19.327 19.000 -0.139 0.000 1.099 388 A HN -0.060 nan 8.150 nan 0.000 0.516 389 P HA -0.080 nan 4.420 nan 0.000 0.218 389 P C 0.459 177.792 177.300 0.054 0.000 1.149 389 P CA 1.375 64.503 63.100 0.048 0.000 0.817 389 P CB 0.176 31.899 31.700 0.038 0.000 0.785 390 K N -1.083 119.351 120.400 0.057 0.000 2.498 390 K HA 0.371 4.691 4.320 0.000 0.000 0.207 390 K C 1.509 178.166 176.600 0.095 0.000 1.033 390 K CA -0.083 56.226 56.287 0.036 0.000 1.138 390 K CB 0.049 32.556 32.500 0.011 0.000 0.860 390 K HN -0.081 nan 8.250 nan 0.000 0.490 391 A N 1.921 124.818 122.820 0.128 0.000 1.929 391 A HA -0.279 4.041 4.320 0.000 0.000 0.221 391 A C 1.971 179.750 177.584 0.326 0.000 1.211 391 A CA 1.674 53.828 52.037 0.194 0.000 0.657 391 A CB -0.335 18.646 19.000 -0.030 0.000 0.827 391 A HN 0.356 nan 8.150 nan 0.000 0.462 392 R N -0.953 119.674 120.500 0.211 0.000 2.307 392 R HA 0.024 4.364 4.340 0.000 0.000 0.199 392 R C 2.073 178.333 176.300 -0.065 0.000 1.000 392 R CA 0.803 56.992 56.100 0.147 0.000 1.023 392 R CB -0.133 30.239 30.300 0.119 0.000 0.908 392 R HN 0.573 nan 8.270 nan 0.000 0.473 393 K N 0.306 120.531 120.400 -0.292 0.000 2.097 393 K HA -0.117 4.203 4.320 0.000 0.000 0.205 393 K C 0.737 176.935 176.600 -0.672 0.000 1.050 393 K CA 1.416 57.344 56.287 -0.598 0.000 0.938 393 K CB 0.177 32.077 32.500 -1.000 0.000 0.718 393 K HN 0.123 nan 8.250 nan 0.000 0.442 394 F N -1.721 118.122 119.950 -0.178 0.000 2.637 394 F HA 0.283 4.810 4.527 0.000 0.000 0.284 394 F C 0.478 175.919 175.800 -0.599 0.000 1.105 394 F CA -0.647 57.051 58.000 -0.502 0.000 1.356 394 F CB 0.239 38.695 39.000 -0.908 0.000 1.096 394 F HN -0.221 nan 8.300 nan 0.000 0.616 395 F N 0.350 120.436 119.950 0.227 0.000 2.631 395 F HA 0.491 5.019 4.527 0.000 0.000 0.328 395 F C -0.199 175.788 175.800 0.311 0.000 1.067 395 F CA -1.603 56.556 58.000 0.265 0.000 0.969 395 F CB 1.443 40.618 39.000 0.293 0.000 1.332 395 F HN -0.218 nan 8.300 nan 0.000 0.490 396 E N 1.443 121.947 120.200 0.507 0.000 2.272 396 E HA 0.338 4.689 4.350 0.000 0.000 0.269 396 E C -1.702 174.903 176.600 0.008 0.000 0.877 396 E CA -0.942 55.588 56.400 0.216 0.000 0.755 396 E CB 2.199 31.961 29.700 0.103 0.000 1.192 396 E HN 0.583 nan 8.360 nan 0.000 0.422 397 K N 5.749 125.899 120.400 -0.417 0.000 2.293 397 K HA 0.312 4.632 4.320 0.000 0.000 0.267 397 K C -0.541 175.788 176.600 -0.452 0.000 1.010 397 K CA -0.617 55.135 56.287 -0.893 0.000 0.875 397 K CB 0.766 32.299 32.500 -1.611 0.000 1.106 397 K HN 0.604 nan 8.250 nan 0.000 0.450 398 L N 5.990 127.016 121.223 -0.329 0.000 2.439 398 L HA 0.155 4.495 4.340 0.000 0.000 0.269 398 L C -1.426 175.328 176.870 -0.194 0.000 1.179 398 L CA -1.836 52.889 54.840 -0.193 0.000 0.828 398 L CB 0.546 42.534 42.059 -0.119 0.000 1.106 398 L HN 0.532 nan 8.230 nan 0.000 0.467 399 P HA -0.214 nan 4.420 nan 0.000 0.219 399 P C 0.537 177.777 177.300 -0.099 0.000 1.145 399 P CA 1.286 64.320 63.100 -0.109 0.000 0.813 399 P CB -0.031 31.625 31.700 -0.074 0.000 0.771 400 D N -2.960 117.383 120.400 -0.096 0.000 2.328 400 D HA 0.130 4.770 4.640 0.000 0.000 0.226 400 D C 1.469 177.715 176.300 -0.090 0.000 1.066 400 D CA 0.593 54.547 54.000 -0.076 0.000 0.861 400 D CB -0.625 40.142 40.800 -0.053 0.000 0.912 400 D HN 0.219 nan 8.370 nan 0.000 0.521 401 G N 0.086 108.795 108.800 -0.152 0.000 2.317 401 G HA2 -0.286 3.674 3.960 0.000 0.000 0.227 401 G HA3 -0.286 3.674 3.960 0.000 0.000 0.227 401 G C 0.607 175.375 174.900 -0.220 0.000 1.042 401 G CA 0.224 45.220 45.100 -0.172 0.000 0.623 401 G HN 0.822 nan 8.290 nan 0.000 0.509 402 T N -1.004 113.468 114.554 -0.135 0.000 2.901 402 T HA 0.460 4.811 4.350 0.000 0.000 0.301 402 T C -0.039 174.605 174.700 -0.093 0.000 1.012 402 T CA 0.011 62.081 62.100 -0.049 0.000 1.135 402 T CB 1.146 70.009 68.868 -0.008 0.000 0.936 402 T HN 0.399 nan 8.240 nan 0.000 0.539 403 W N 2.177 123.438 121.300 -0.066 0.000 2.496 403 W HA 0.618 5.278 4.660 0.000 0.000 0.327 403 W C 0.360 176.864 176.519 -0.026 0.000 1.086 403 W CA -0.565 56.738 57.345 -0.069 0.000 1.222 403 W CB 1.380 30.728 29.460 -0.187 0.000 1.304 403 W HN 0.614 nan 8.180 nan 0.000 0.547 404 N N 1.210 120.105 118.700 0.325 0.000 2.455 404 N HA 0.456 5.196 4.740 0.000 0.000 0.278 404 N C -1.218 174.537 175.510 0.409 0.000 1.291 404 N CA -0.874 52.343 53.050 0.278 0.000 0.780 404 N CB 1.804 40.384 38.487 0.156 0.000 1.520 404 N HN 0.223 nan 8.380 nan 0.000 0.486 405 L N 1.331 122.748 121.223 0.322 0.000 2.456 405 L HA 0.144 4.484 4.340 0.000 0.000 0.272 405 L C 1.024 177.967 176.870 0.122 0.000 1.189 405 L CA 0.118 55.075 54.840 0.196 0.000 0.846 405 L CB 0.380 42.492 42.059 0.090 0.000 1.111 405 L HN 0.252 nan 8.230 nan 0.000 0.475 406 K N 2.231 122.666 120.400 0.058 0.000 2.414 406 K HA 0.167 4.487 4.320 0.000 0.000 0.272 406 K C 0.260 176.888 176.600 0.046 0.000 0.993 406 K CA -0.036 56.282 56.287 0.051 0.000 0.964 406 K CB 0.401 32.908 32.500 0.013 0.000 0.925 406 K HN 0.583 nan 8.250 nan 0.000 0.487 414 E N 1.174 121.320 120.200 -0.090 0.000 2.201 414 E HA 0.059 4.409 4.350 0.000 0.000 0.193 414 E C -0.416 175.999 176.600 -0.308 0.000 0.957 414 E CA 0.622 56.851 56.400 -0.285 0.000 0.858 414 E CB 0.250 29.609 29.700 -0.567 0.000 0.816 414 E HN 0.337 nan 8.360 nan 0.000 0.475 415 Y N 1.973 122.279 120.300 0.011 0.000 2.307 415 Y HA 0.188 4.738 4.550 0.000 0.000 0.324 415 Y C 0.619 176.531 175.900 0.020 0.000 1.238 415 Y CA -0.709 57.400 58.100 0.015 0.000 1.280 415 Y CB 0.537 39.007 38.460 0.015 0.000 1.248 415 Y HN -0.295 nan 8.280 nan 0.000 0.508 416 K N 3.126 123.630 120.400 0.173 0.000 2.355 416 K HA 0.168 4.488 4.320 0.000 0.000 0.270 416 K C -2.448 174.224 176.600 0.120 0.000 1.003 416 K CA -1.569 54.785 56.287 0.112 0.000 0.957 416 K CB -0.195 32.358 32.500 0.088 0.000 0.939 416 K HN 0.317 nan 8.250 nan 0.000 0.482 417 P HA 0.015 nan 4.420 nan 0.000 0.269 417 P C -2.482 174.867 177.300 0.082 0.000 1.211 417 P CA -0.895 62.254 63.100 0.083 0.000 0.781 417 P CB -0.245 31.493 31.700 0.063 0.000 0.877 418 P HA 0.073 nan 4.420 nan 0.000 0.268 418 P C 0.893 178.239 177.300 0.077 0.000 1.205 418 P CA 0.943 64.093 63.100 0.084 0.000 0.771 418 P CB 0.138 31.890 31.700 0.087 0.000 0.858 419 G N 2.104 110.955 108.800 0.084 0.000 2.175 419 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 419 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 419 G C 0.815 175.750 174.900 0.058 0.000 0.979 419 G CA 0.891 46.036 45.100 0.074 0.000 0.663 419 G HN 0.650 nan 8.290 nan 0.000 0.533 420 T N -2.999 111.592 114.554 0.060 0.000 3.044 420 T HA 0.306 4.656 4.350 0.000 0.000 0.250 420 T C 1.158 175.887 174.700 0.048 0.000 1.081 420 T CA 0.679 62.808 62.100 0.048 0.000 1.040 420 T CB 0.304 69.201 68.868 0.047 0.000 0.962 420 T HN 0.413 nan 8.240 nan 0.000 0.506 421 R N 2.289 122.825 120.500 0.059 0.000 2.870 421 R HA 0.195 4.535 4.340 0.000 0.000 0.254 421 R C -0.564 175.763 176.300 0.044 0.000 1.392 421 R CA -0.481 55.650 56.100 0.053 0.000 1.322 421 R CB 0.070 30.410 30.300 0.068 0.000 1.205 421 R HN 0.132 nan 8.270 nan 0.000 0.597 422 K N 3.411 123.834 120.400 0.039 0.000 2.368 422 K HA -0.030 4.290 4.320 0.000 0.000 0.282 422 K C 1.131 177.748 176.600 0.028 0.000 1.035 422 K CA -0.227 56.085 56.287 0.041 0.000 0.973 422 K CB 1.212 33.747 32.500 0.058 0.000 0.957 422 K HN 0.361 nan 8.250 nan 0.000 0.474 423 L N 3.205 124.430 121.223 0.002 0.000 2.127 423 L HA -0.232 4.108 4.340 0.000 0.000 0.211 423 L C 2.275 179.136 176.870 -0.015 0.000 1.089 423 L CA 1.971 56.783 54.840 -0.047 0.000 0.757 423 L CB -0.789 41.207 42.059 -0.104 0.000 0.899 423 L HN 0.780 nan 8.230 nan 0.000 0.434 424 H N -0.785 118.249 119.070 -0.060 0.000 2.390 424 H HA -0.184 4.372 4.556 0.000 0.000 0.298 424 H C 1.951 177.246 175.328 -0.054 0.000 1.106 424 H CA 2.544 58.563 56.048 -0.048 0.000 1.297 424 H CB 0.060 29.803 29.762 -0.032 0.000 1.375 424 H HN 0.551 nan 8.280 nan 0.000 0.509 425 N N -1.068 117.665 118.700 0.054 0.000 2.387 425 N HA 0.062 4.802 4.740 0.000 0.000 0.176 425 N C 1.686 177.165 175.510 -0.051 0.000 1.022 425 N CA 0.716 53.764 53.050 -0.002 0.000 0.883 425 N CB 0.285 38.800 38.487 0.045 0.000 1.019 425 N HN 0.227 nan 8.380 nan 0.000 0.435 426 I N 1.074 121.618 120.570 -0.043 0.000 2.151 426 I HA -0.271 3.899 4.170 0.000 0.000 0.243 426 I C 1.595 177.678 176.117 -0.058 0.000 1.080 426 I CA 1.286 62.553 61.300 -0.054 0.000 1.339 426 I CB -0.189 37.769 38.000 -0.071 0.000 1.039 426 I HN 0.166 nan 8.210 nan 0.000 0.409 427 L N 0.331 121.512 121.223 -0.069 0.000 2.478 427 L HA 0.106 4.446 4.340 0.000 0.000 0.223 427 L C 1.432 178.159 176.870 -0.237 0.000 1.140 427 L CA 0.498 55.312 54.840 -0.045 0.000 0.842 427 L CB -0.686 41.392 42.059 0.030 0.000 0.953 427 L HN 0.515 nan 8.230 nan 0.000 0.452 428 G N 0.147 108.796 108.800 -0.252 0.000 2.295 428 G HA2 -0.253 3.707 3.960 0.000 0.000 0.287 428 G HA3 -0.253 3.707 3.960 0.000 0.000 0.287 428 G C 0.793 175.399 174.900 -0.489 0.000 1.055 428 G CA 0.342 45.261 45.100 -0.303 0.000 0.922 428 G HN 0.117 nan 8.290 nan 0.000 0.503 429 V N -0.188 119.391 119.914 -0.559 0.000 2.250 429 V HA -0.247 3.873 4.120 0.000 0.000 0.250 429 V C 2.386 178.303 176.094 -0.294 0.000 1.060 429 V CA 2.873 64.854 62.300 -0.531 0.000 1.030 429 V CB -0.347 31.049 31.823 -0.712 0.000 0.643 429 V HN 0.706 nan 8.190 nan 0.000 0.445 430 E N -0.556 119.507 120.200 -0.227 0.000 2.472 430 E HA 0.014 4.364 4.350 0.000 0.000 0.196 430 E C 1.398 177.967 176.600 -0.052 0.000 1.033 430 E CA 0.751 57.118 56.400 -0.056 0.000 0.886 430 E CB 0.142 29.873 29.700 0.051 0.000 0.944 430 E HN 0.770 nan 8.360 nan 0.000 0.492 431 T N -2.391 112.100 114.554 -0.105 0.000 3.243 431 T HA 0.385 4.736 4.350 0.000 0.000 0.264 431 T C 1.119 175.769 174.700 -0.083 0.000 1.000 431 T CA 0.050 62.106 62.100 -0.072 0.000 0.901 431 T CB 0.564 69.394 68.868 -0.063 0.000 1.083 431 T HN 0.151 nan 8.240 nan 0.000 0.559 432 G N 0.190 108.937 108.800 -0.090 0.000 2.142 432 G HA2 0.302 4.262 3.960 0.000 0.000 0.225 432 G HA3 0.302 4.262 3.960 0.000 0.000 0.225 432 G C 0.792 175.649 174.900 -0.072 0.000 1.015 432 G CA -0.065 45.010 45.100 -0.042 0.000 0.716 432 G HN 1.843 nan 8.290 nan 0.000 0.508 433 G N -0.936 107.682 108.800 -0.304 0.000 2.741 433 G HA2 0.118 4.078 3.960 0.000 0.000 0.222 433 G HA3 0.118 4.078 3.960 0.000 0.000 0.222 433 G C -1.926 172.880 174.900 -0.157 0.000 1.364 433 G CA -0.003 44.882 45.100 -0.358 0.000 0.866 433 G HN 0.955 nan 8.290 nan 0.000 0.555 434 P HA 0.331 nan 4.420 nan 0.000 0.261 434 P C 1.039 178.298 177.300 -0.068 0.000 1.203 434 P CA 2.065 65.119 63.100 -0.076 0.000 0.767 434 P CB 0.321 31.951 31.700 -0.117 0.000 0.785 435 G N 3.597 112.362 108.800 -0.059 0.000 2.175 435 G HA2 -0.215 3.745 3.960 0.000 0.000 0.265 435 G HA3 -0.215 3.745 3.960 0.000 0.000 0.265 435 G C 0.893 175.767 174.900 -0.042 0.000 0.979 435 G CA 0.526 45.599 45.100 -0.045 0.000 0.663 435 G HN 1.008 nan 8.290 nan 0.000 0.533 436 G N -0.961 107.808 108.800 -0.051 0.000 2.179 436 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 436 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 436 G C 0.960 175.842 174.900 -0.029 0.000 1.010 436 G CA 1.318 46.392 45.100 -0.042 0.000 0.736 436 G HN 0.955 nan 8.290 nan 0.000 0.513 437 R N -0.841 119.640 120.500 -0.032 0.000 2.276 437 R HA 0.126 4.466 4.340 0.000 0.000 0.196 437 R C 1.683 177.955 176.300 -0.046 0.000 0.961 437 R CA 0.322 56.400 56.100 -0.037 0.000 1.024 437 R CB 0.051 30.324 30.300 -0.046 0.000 0.940 437 R HN 0.164 nan 8.270 nan 0.000 0.480 438 R N 0.648 121.137 120.500 -0.017 0.000 2.515 438 R HA 0.266 4.606 4.340 0.000 0.000 0.294 438 R C -0.177 176.128 176.300 0.008 0.000 1.021 438 R CA -0.176 55.887 56.100 -0.061 0.000 1.081 438 R CB 0.561 30.879 30.300 0.032 0.000 1.263 438 R HN -0.005 nan 8.270 nan 0.000 0.557 439 A N 0.619 123.444 122.820 0.009 0.000 2.476 439 A HA 0.455 4.775 4.320 0.000 0.000 0.275 439 A C 1.247 178.837 177.584 0.010 0.000 1.133 439 A CA 0.798 52.850 52.037 0.024 0.000 0.797 439 A CB -0.225 18.780 19.000 0.008 0.000 1.081 439 A HN 0.552 nan 8.150 nan 0.000 0.510 440 G N 1.741 110.560 108.800 0.031 0.000 2.195 440 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 440 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 440 G C 0.137 175.042 174.900 0.009 0.000 0.984 440 G CA 0.302 45.414 45.100 0.019 0.000 0.633 440 G HN 0.797 nan 8.290 nan 0.000 0.525 441 E N 1.222 121.413 120.200 -0.016 0.000 2.360 441 E HA 0.397 4.747 4.350 0.000 0.000 0.269 441 E C 0.863 177.501 176.600 0.063 0.000 1.022 441 E CA 0.339 56.716 56.400 -0.039 0.000 0.887 441 E CB 0.818 30.373 29.700 -0.242 0.000 0.990 441 E HN 0.256 nan 8.360 nan 0.000 0.426 442 S N 1.794 117.529 115.700 0.059 0.000 2.559 442 S HA 0.098 4.568 4.470 0.000 0.000 0.282 442 S C 1.219 175.909 174.600 0.150 0.000 1.336 442 S CA 0.925 59.167 58.200 0.071 0.000 1.037 442 S CB 0.268 63.485 63.200 0.029 0.000 0.853 442 S HN 0.817 nan 8.310 nan 0.000 0.523 443 G N 3.034 111.861 108.800 0.046 0.000 2.196 443 G HA2 -0.254 3.706 3.960 0.000 0.000 0.268 443 G HA3 -0.254 3.706 3.960 0.000 0.000 0.268 443 G C 0.075 174.828 174.900 -0.246 0.000 0.975 443 G CA 1.013 46.065 45.100 -0.080 0.000 0.648 443 G HN 0.918 nan 8.290 nan 0.000 0.538 444 H N 0.888 119.894 119.070 -0.107 0.000 2.505 444 H HA 0.458 5.014 4.556 0.000 0.000 0.260 444 H C 1.044 176.399 175.328 0.045 0.000 1.232 444 H CA 0.322 56.293 56.048 -0.128 0.000 0.991 444 H CB -0.006 29.775 29.762 0.032 0.000 1.729 444 H HN 0.473 nan 8.280 nan 0.000 0.561 445 T N -3.021 111.577 114.554 0.074 0.000 2.882 445 T HA 0.100 4.450 4.350 0.000 0.000 0.287 445 T C 1.763 176.574 174.700 0.185 0.000 1.014 445 T CA -0.641 61.531 62.100 0.120 0.000 1.049 445 T CB 1.262 70.165 68.868 0.059 0.000 1.001 445 T HN 0.052 nan 8.240 nan 0.000 0.525 446 V N 1.858 121.877 119.914 0.175 0.000 2.317 446 V HA -0.242 3.878 4.120 0.000 0.000 0.251 446 V C 3.067 179.246 176.094 0.142 0.000 1.065 446 V CA 2.473 64.872 62.300 0.164 0.000 1.049 446 V CB -1.751 30.135 31.823 0.105 0.000 0.651 446 V HN 1.095 nan 8.190 nan 0.000 0.450 447 A N -0.097 122.781 122.820 0.096 0.000 1.883 447 A HA -0.259 4.061 4.320 0.000 0.000 0.217 447 A C 2.042 179.669 177.584 0.071 0.000 1.186 447 A CA 2.077 54.158 52.037 0.072 0.000 0.624 447 A CB -0.645 18.382 19.000 0.045 0.000 0.822 447 A HN 0.572 nan 8.150 nan 0.000 0.444 448 D N -1.102 119.319 120.400 0.035 0.000 2.078 448 D HA -0.172 4.468 4.640 0.000 0.000 0.193 448 D C 1.770 178.076 176.300 0.009 0.000 0.990 448 D CA 1.587 55.580 54.000 -0.012 0.000 0.827 448 D CB -0.652 40.049 40.800 -0.165 0.000 0.975 448 D HN 0.531 nan 8.370 nan 0.000 0.451 449 Y N 1.125 121.438 120.300 0.022 0.000 2.241 449 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 449 Y C 2.526 178.437 175.900 0.017 0.000 1.166 449 Y CA 0.675 58.790 58.100 0.025 0.000 1.203 449 Y CB -0.512 37.951 38.460 0.004 0.000 0.977 449 Y HN -0.012 nan 8.280 nan 0.000 0.529 450 L N -0.587 120.737 121.223 0.168 0.000 2.093 450 L HA -0.218 4.122 4.340 0.000 0.000 0.208 450 L C 2.237 179.160 176.870 0.087 0.000 1.085 450 L CA 1.355 56.264 54.840 0.115 0.000 0.755 450 L CB -0.400 41.726 42.059 0.111 0.000 0.904 450 L HN 0.149 nan 8.230 nan 0.000 0.435 451 K N -0.679 119.786 120.400 0.108 0.000 2.057 451 K HA -0.170 4.150 4.320 0.000 0.000 0.206 451 K C 2.073 178.672 176.600 -0.002 0.000 1.050 451 K CA 1.238 57.624 56.287 0.164 0.000 0.935 451 K CB -0.231 32.417 32.500 0.247 0.000 0.715 451 K HN 0.055 nan 8.250 nan 0.000 0.439 452 F N 2.801 122.502 119.950 -0.416 0.000 2.102 452 F HA -0.178 4.349 4.527 0.000 0.000 0.298 452 F C 2.247 177.750 175.800 -0.494 0.000 1.105 452 F CA 1.514 58.964 58.000 -0.917 0.000 1.239 452 F CB -0.247 38.232 39.000 -0.868 0.000 0.991 452 F HN -0.156 nan 8.300 nan 0.000 0.474 453 K N 0.076 120.285 120.400 -0.318 0.000 2.063 453 K HA -0.265 4.055 4.320 0.000 0.000 0.208 453 K C 1.947 178.378 176.600 -0.283 0.000 1.048 453 K CA 2.083 58.172 56.287 -0.330 0.000 0.928 453 K CB -0.562 31.876 32.500 -0.104 0.000 0.713 453 K HN 0.366 nan 8.250 nan 0.000 0.442 454 D N 0.186 120.492 120.400 -0.156 0.000 2.084 454 D HA -0.200 4.440 4.640 0.000 0.000 0.194 454 D C 1.964 178.142 176.300 -0.203 0.000 0.990 454 D CA 1.093 55.052 54.000 -0.068 0.000 0.826 454 D CB -0.050 40.825 40.800 0.124 0.000 0.971 454 D HN 0.161 nan 8.370 nan 0.000 0.453 455 L N 0.501 121.429 121.223 -0.491 0.000 2.013 455 L HA -0.156 4.184 4.340 0.000 0.000 0.212 455 L C 2.015 178.615 176.870 -0.449 0.000 1.073 455 L CA 1.549 55.954 54.840 -0.726 0.000 0.753 455 L CB -0.646 40.864 42.059 -0.916 0.000 0.890 455 L HN 0.226 nan 8.230 nan 0.000 0.432 456 I N -0.774 119.472 120.570 -0.540 0.000 2.226 456 I HA -0.297 3.873 4.170 0.000 0.000 0.245 456 I C 2.578 178.496 176.117 -0.332 0.000 1.100 456 I CA 1.385 62.395 61.300 -0.484 0.000 1.374 456 I CB -1.141 36.459 38.000 -0.667 0.000 1.057 456 I HN 0.321 nan 8.210 nan 0.000 0.413 457 L N 0.001 121.061 121.223 -0.271 0.000 2.083 457 L HA -0.178 4.162 4.340 0.000 0.000 0.209 457 L C 2.801 179.597 176.870 -0.123 0.000 1.083 457 L CA 1.011 55.745 54.840 -0.177 0.000 0.752 457 L CB -0.527 41.462 42.059 -0.117 0.000 0.899 457 L HN 0.191 nan 8.230 nan 0.000 0.433 458 R N -0.173 120.264 120.500 -0.106 0.000 2.092 458 R HA -0.089 4.251 4.340 0.000 0.000 0.231 458 R C 2.103 178.383 176.300 -0.034 0.000 1.119 458 R CA 1.318 57.394 56.100 -0.041 0.000 0.970 458 R CB -0.518 29.779 30.300 -0.004 0.000 0.864 458 R HN 0.432 nan 8.270 nan 0.000 0.440 459 M N 0.332 119.876 119.600 -0.093 0.000 2.374 459 M HA -0.054 4.426 4.480 0.000 0.000 0.264 459 M C 1.290 177.536 176.300 -0.090 0.000 1.067 459 M CA 1.184 56.443 55.300 -0.068 0.000 1.103 459 M CB 0.037 32.564 32.600 -0.122 0.000 1.402 459 M HN -0.015 nan 8.290 nan 0.000 0.444 460 L N -0.273 120.837 121.223 -0.190 0.000 2.928 460 L HA 0.179 4.519 4.340 0.000 0.000 0.246 460 L C 0.157 177.008 176.870 -0.032 0.000 1.239 460 L CA -0.561 54.101 54.840 -0.297 0.000 1.035 460 L CB -0.352 41.378 42.059 -0.549 0.000 1.360 460 L HN 0.030 nan 8.230 nan 0.000 0.529 461 D N -0.237 120.194 120.400 0.051 0.000 2.493 461 D HA -0.129 4.511 4.640 0.000 0.000 0.240 461 D C 0.833 177.236 176.300 0.172 0.000 1.142 461 D CA 0.414 54.467 54.000 0.087 0.000 0.872 461 D CB 0.791 41.649 40.800 0.097 0.000 1.173 461 D HN 0.054 nan 8.370 nan 0.000 0.467 462 Y N 1.312 121.698 120.300 0.144 0.000 2.352 462 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 462 Y C 1.066 176.970 175.900 0.007 0.000 1.136 462 Y CA 0.710 58.840 58.100 0.049 0.000 1.227 462 Y CB -0.021 38.413 38.460 -0.044 0.000 0.991 462 Y HN 0.375 nan 8.280 nan 0.000 0.545 463 D N 0.150 120.675 120.400 0.208 0.000 2.295 463 D HA 0.094 4.734 4.640 0.000 0.000 0.248 463 D C -1.969 174.411 176.300 0.134 0.000 1.154 463 D CA -2.383 51.714 54.000 0.163 0.000 0.857 463 D CB 1.561 42.477 40.800 0.194 0.000 1.117 463 D HN 0.001 nan 8.370 nan 0.000 0.468 464 P HA -0.032 nan 4.420 nan 0.000 0.225 464 P C 0.856 178.214 177.300 0.096 0.000 1.156 464 P CA 0.819 63.981 63.100 0.105 0.000 0.787 464 P CB 0.424 32.177 31.700 0.088 0.000 0.802 465 K N -0.504 119.948 120.400 0.087 0.000 2.155 465 K HA -0.025 4.295 4.320 0.000 0.000 0.203 465 K C 1.714 178.351 176.600 0.061 0.000 1.052 465 K CA 1.905 58.232 56.287 0.067 0.000 0.948 465 K CB -0.457 32.074 32.500 0.052 0.000 0.728 465 K HN 0.285 nan 8.250 nan 0.000 0.448 466 T N -2.136 112.460 114.554 0.070 0.000 3.023 466 T HA 0.100 4.450 4.350 0.000 0.000 0.253 466 T C 0.706 175.447 174.700 0.069 0.000 1.038 466 T CA -0.468 61.665 62.100 0.055 0.000 0.962 466 T CB 0.160 69.057 68.868 0.049 0.000 1.018 466 T HN -0.010 nan 8.240 nan 0.000 0.521 467 R N 1.429 121.986 120.500 0.096 0.000 2.583 467 R HA 0.220 4.560 4.340 0.000 0.000 0.274 467 R C 0.106 176.472 176.300 0.110 0.000 0.998 467 R CA -0.290 55.876 56.100 0.109 0.000 1.081 467 R CB -0.001 30.385 30.300 0.144 0.000 0.940 467 R HN 0.474 nan 8.270 nan 0.000 0.413 468 I N 3.531 124.164 120.570 0.105 0.000 2.815 468 I HA -0.135 4.035 4.170 0.000 0.000 0.291 468 I C -0.050 176.171 176.117 0.173 0.000 1.209 468 I CA 0.879 62.261 61.300 0.136 0.000 1.431 468 I CB 0.488 38.565 38.000 0.129 0.000 1.351 468 I HN 0.660 nan 8.210 nan 0.000 0.585 469 Q N 7.502 127.447 119.800 0.242 0.000 2.248 469 Q HA 0.327 4.667 4.340 0.000 0.000 0.263 469 Q C -1.878 174.282 176.000 0.267 0.000 1.007 469 Q CA -1.592 54.362 55.803 0.252 0.000 0.877 469 Q CB 1.452 30.361 28.738 0.286 0.000 1.315 469 Q HN 0.427 nan 8.270 nan 0.000 0.454 470 P HA -0.244 nan 4.420 nan 0.000 0.215 470 P C 0.771 178.144 177.300 0.121 0.000 1.157 470 P CA 1.320 64.509 63.100 0.148 0.000 0.874 470 P CB 0.005 31.780 31.700 0.124 0.000 0.790 471 Y N -1.050 119.245 120.300 -0.008 0.000 2.165 471 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 471 Y C 2.004 177.759 175.900 -0.241 0.000 1.155 471 Y CA 1.733 59.732 58.100 -0.167 0.000 1.164 471 Y CB -0.845 37.440 38.460 -0.292 0.000 0.978 471 Y HN -0.046 nan 8.280 nan 0.000 0.513 472 Y N -0.993 119.419 120.300 0.186 0.000 2.365 472 Y HA 0.064 4.614 4.550 0.000 0.000 0.293 472 Y C 2.533 178.511 175.900 0.131 0.000 1.119 472 Y CA 0.634 58.811 58.100 0.128 0.000 1.203 472 Y CB -0.945 37.628 38.460 0.188 0.000 1.026 472 Y HN 0.182 nan 8.280 nan 0.000 0.549 473 A N 0.641 123.624 122.820 0.271 0.000 1.892 473 A HA -0.201 4.119 4.320 0.000 0.000 0.218 473 A C 2.147 179.937 177.584 0.345 0.000 1.188 473 A CA 1.725 53.936 52.037 0.290 0.000 0.631 473 A CB -1.188 17.953 19.000 0.235 0.000 0.822 473 A HN 0.489 nan 8.150 nan 0.000 0.447 474 L N -0.867 120.411 121.223 0.093 0.000 2.261 474 L HA -0.230 4.111 4.340 0.000 0.000 0.216 474 L C 2.363 179.247 176.870 0.022 0.000 1.114 474 L CA 1.256 56.038 54.840 -0.097 0.000 0.777 474 L CB -0.403 41.503 42.059 -0.255 0.000 0.910 474 L HN 0.544 nan 8.230 nan 0.000 0.440 475 Q N -1.914 117.922 119.800 0.061 0.000 2.319 475 Q HA 0.031 4.372 4.340 0.000 0.000 0.202 475 Q C 0.532 176.652 176.000 0.199 0.000 0.896 475 Q CA -0.190 55.657 55.803 0.074 0.000 0.942 475 Q CB 0.246 28.976 28.738 -0.014 0.000 1.083 475 Q HN 0.432 nan 8.270 nan 0.000 0.510 476 H N 0.707 119.920 119.070 0.238 0.000 2.771 476 H HA -0.014 4.542 4.556 0.000 0.000 0.364 476 H C 1.155 176.570 175.328 0.144 0.000 1.133 476 H CA 0.968 57.127 56.048 0.184 0.000 1.423 476 H CB 1.297 31.164 29.762 0.176 0.000 1.425 476 H HN 0.175 nan 8.280 nan 0.000 0.606 477 S N 4.022 119.570 115.700 -0.254 0.000 2.423 477 S HA -0.195 4.275 4.470 0.000 0.000 0.231 477 S C 2.042 176.700 174.600 0.095 0.000 1.014 477 S CA 0.723 58.884 58.200 -0.064 0.000 0.965 477 S CB -0.526 62.589 63.200 -0.141 0.000 0.785 477 S HN 0.641 nan 8.310 nan 0.000 0.495 478 F N 2.162 122.173 119.950 0.100 0.000 2.184 478 F HA -0.051 4.476 4.527 0.000 0.000 0.301 478 F C 1.187 176.811 175.800 -0.293 0.000 1.076 478 F CA 0.785 58.695 58.000 -0.150 0.000 1.295 478 F CB -0.533 38.286 39.000 -0.301 0.000 1.026 478 F HN 0.220 nan 8.300 nan 0.000 0.494 479 F N 0.021 119.956 119.950 -0.026 0.000 2.749 479 F HA 0.142 4.669 4.527 0.000 0.000 0.300 479 F C 1.344 177.066 175.800 -0.129 0.000 1.103 479 F CA -0.201 57.697 58.000 -0.170 0.000 1.342 479 F CB -0.680 38.277 39.000 -0.070 0.000 1.098 479 F HN -0.337 nan 8.300 nan 0.000 0.586 480 K N 0.000 120.436 120.400 0.061 0.000 2.780 480 K HA 0.000 4.320 4.320 0.000 0.000 0.191 480 K CA 0.000 56.295 56.287 0.013 0.000 0.838 480 K CB 0.000 32.504 32.500 0.006 0.000 1.064 480 K HN 0.000 nan 8.250 nan 0.000 0.543