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 3fl8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 5.112 125.686 120.570 0.006 0.000 2.379 2 I HA 0.257 4.598 4.170 0.285 0.000 0.290 2 I C -0.185 175.931 176.117 -0.001 0.000 1.063 2 I CA -0.648 60.655 61.300 0.004 0.000 1.351 2 I CB 1.205 39.191 38.000 -0.024 0.000 1.410 2 I HN 0.353 nan 8.210 nan 0.000 0.505 3 V N 6.204 126.169 119.914 0.085 0.000 2.368 3 V HA 0.223 4.514 4.120 0.285 0.000 0.266 3 V C 0.262 176.432 176.094 0.127 0.000 1.045 3 V CA -0.107 62.282 62.300 0.148 0.000 0.899 3 V CB 0.917 32.944 31.823 0.339 0.000 1.006 3 V HN 0.713 nan 8.190 nan 0.000 0.470 4 S N 5.225 120.953 115.700 0.047 0.000 2.473 4 S HA 0.679 5.320 4.470 0.285 0.000 0.307 4 S C -0.630 174.265 174.600 0.493 0.000 1.094 4 S CA -0.432 57.863 58.200 0.159 0.000 1.070 4 S CB 0.980 64.101 63.200 -0.132 0.000 1.019 4 S HN 0.425 nan 8.310 nan 0.000 0.480 5 F N 2.812 122.958 119.950 0.327 0.000 2.410 5 F HA 0.491 5.186 4.527 0.280 0.000 0.348 5 F C 0.272 176.346 175.800 0.458 0.000 1.106 5 F CA -1.465 56.773 58.000 0.397 0.000 1.163 5 F CB 0.994 40.174 39.000 0.300 0.000 1.129 5 F HN 0.394 nan 8.300 nan 0.000 0.516 6 M N 5.751 125.727 119.600 0.626 0.000 2.125 6 M HA 0.630 5.281 4.480 0.285 0.000 0.321 6 M C -1.883 174.574 176.300 0.262 0.000 0.983 6 M CA -0.503 55.083 55.300 0.477 0.000 0.934 6 M CB 1.187 34.078 32.600 0.485 0.000 1.542 6 M HN 0.296 nan 8.290 nan 0.000 0.424 7 V N 4.186 124.175 119.914 0.124 0.000 3.012 7 V HA 0.984 5.275 4.120 0.285 0.000 0.307 7 V C -1.710 174.372 176.094 -0.020 0.000 1.166 7 V CA -0.242 62.011 62.300 -0.079 0.000 0.974 7 V CB 2.208 33.688 31.823 -0.572 0.000 1.040 7 V HN 1.061 nan 8.190 nan 0.000 0.428 8 A N 7.760 130.594 122.820 0.023 0.000 2.330 8 A HA 0.987 5.478 4.320 0.285 0.000 0.313 8 A C -0.626 177.030 177.584 0.120 0.000 1.124 8 A CA -0.465 51.624 52.037 0.087 0.000 0.774 8 A CB 1.366 20.495 19.000 0.217 0.000 1.198 8 A HN 1.530 nan 8.150 nan 0.000 0.465 9 M N 1.401 120.978 119.600 -0.038 0.000 2.622 9 M HA 0.665 5.316 4.480 0.285 0.000 0.276 9 M C -1.395 174.844 176.300 -0.102 0.000 1.265 9 M CA -0.821 54.495 55.300 0.028 0.000 0.850 9 M CB 1.895 34.522 32.600 0.044 0.000 1.720 9 M HN 0.619 nan 8.290 nan 0.000 0.465 10 D N 0.732 121.148 120.400 0.027 0.000 2.507 10 D HA 0.243 5.054 4.640 0.285 0.000 0.280 10 D C 0.404 176.766 176.300 0.104 0.000 1.219 10 D CA -0.041 54.006 54.000 0.078 0.000 1.085 10 D CB 0.296 41.295 40.800 0.332 0.000 1.134 10 D HN 0.817 nan 8.370 nan 0.000 0.583 11 E N -1.138 119.119 120.200 0.095 0.000 2.265 11 E HA -0.128 4.393 4.350 0.285 0.000 0.196 11 E C 0.529 177.172 176.600 0.072 0.000 0.996 11 E CA 0.997 57.422 56.400 0.041 0.000 0.832 11 E CB -0.365 29.327 29.700 -0.012 0.000 0.756 11 E HN 0.449 nan 8.360 nan 0.000 0.491 12 N N -0.096 118.688 118.700 0.140 0.000 2.234 12 N HA 0.200 5.111 4.740 0.285 0.000 0.227 12 N C -0.648 175.060 175.510 0.330 0.000 1.151 12 N CA -0.179 52.990 53.050 0.199 0.000 0.865 12 N CB 0.644 39.267 38.487 0.226 0.000 1.066 12 N HN -0.028 nan 8.380 nan 0.000 0.515 13 R N -1.075 119.587 120.500 0.269 0.000 3.936 13 R HA -0.123 4.388 4.340 0.285 0.000 0.366 13 R C -0.687 175.793 176.300 0.301 0.000 1.158 13 R CA 0.129 56.422 56.100 0.322 0.000 0.969 13 R CB -2.452 28.076 30.300 0.380 0.000 1.504 13 R HN 0.030 nan 8.270 nan 0.000 0.538 14 V N 2.585 122.598 119.914 0.164 0.000 2.599 14 V HA -0.018 4.273 4.120 0.285 0.000 0.300 14 V C 1.855 177.990 176.094 0.069 0.000 1.034 14 V CA 1.372 63.591 62.300 -0.135 0.000 1.115 14 V CB 0.674 32.470 31.823 -0.044 0.000 0.934 14 V HN 0.382 nan 8.190 nan 0.000 0.485 15 I N 1.596 122.132 120.570 -0.057 0.000 4.240 15 I HA 0.695 5.036 4.170 0.285 0.000 0.331 15 I C 0.652 176.652 176.117 -0.195 0.000 1.381 15 I CA 0.096 61.411 61.300 0.025 0.000 1.136 15 I CB 0.788 38.853 38.000 0.107 0.000 1.137 15 I HN 0.619 nan 8.210 nan 0.000 0.411 16 G N 1.410 110.045 108.800 -0.275 0.000 2.667 16 G HA2 0.541 4.672 3.960 0.285 0.000 0.294 16 G HA3 0.541 4.672 3.960 0.285 0.000 0.294 16 G C -2.203 172.530 174.900 -0.278 0.000 1.467 16 G CA -0.663 44.248 45.100 -0.314 0.000 0.852 16 G HN 0.054 nan 8.290 nan 0.000 0.521 17 K N 1.026 121.272 120.400 -0.257 0.000 2.507 17 K HA 0.555 5.046 4.320 0.285 0.000 0.251 17 K C 0.566 177.086 176.600 -0.133 0.000 0.943 17 K CA -0.042 56.143 56.287 -0.169 0.000 0.794 17 K CB 1.276 33.690 32.500 -0.144 0.000 1.188 17 K HN 0.500 nan 8.250 nan 0.000 0.428 18 D N 2.636 122.984 120.400 -0.088 0.000 4.495 18 D HA -0.294 4.517 4.640 0.285 0.000 0.232 18 D C 0.093 176.345 176.300 -0.079 0.000 0.952 18 D CA 2.021 55.981 54.000 -0.066 0.000 2.071 18 D CB -0.522 40.243 40.800 -0.058 0.000 1.145 18 D HN 0.691 nan 8.370 nan 0.000 0.411 19 N N 0.699 119.336 118.700 -0.104 0.000 1.975 19 N HA 0.087 4.998 4.740 0.285 0.000 0.220 19 N C -1.148 174.275 175.510 -0.144 0.000 1.413 19 N CA -0.120 52.866 53.050 -0.107 0.000 0.722 19 N CB 0.483 38.925 38.487 -0.075 0.000 1.151 19 N HN 0.187 nan 8.380 nan 0.000 0.557 20 N N -0.058 118.531 118.700 -0.185 0.000 2.701 20 N HA 0.490 5.401 4.740 0.285 0.000 0.290 20 N C -0.607 174.672 175.510 -0.385 0.000 1.338 20 N CA -0.418 52.487 53.050 -0.242 0.000 0.799 20 N CB 1.533 39.899 38.487 -0.201 0.000 1.491 20 N HN -0.065 nan 8.380 nan 0.000 0.540 21 L N 2.037 122.953 121.223 -0.513 0.000 2.319 21 L HA 0.276 4.787 4.340 0.285 0.000 0.280 21 L C -1.246 175.095 176.870 -0.882 0.000 1.099 21 L CA -1.276 52.998 54.840 -0.942 0.000 0.828 21 L CB 0.662 42.065 42.059 -1.094 0.000 1.150 21 L HN 0.360 nan 8.230 nan 0.000 0.442 22 P HA -0.086 nan 4.420 nan 0.000 0.230 22 P C -0.882 176.127 177.300 -0.485 0.000 1.158 22 P CA 0.761 63.513 63.100 -0.581 0.000 0.769 22 P CB 0.059 31.463 31.700 -0.493 0.000 0.807 23 W N -1.127 119.845 121.300 -0.546 0.000 2.820 23 W HA 0.683 5.482 4.660 0.233 0.000 0.350 23 W C -0.516 175.907 176.519 -0.160 0.000 1.116 23 W CA -1.528 55.589 57.345 -0.380 0.000 1.146 23 W CB 0.853 29.912 29.460 -0.668 0.000 1.433 23 W HN -0.469 nan 8.180 nan 0.000 0.561 24 R N 2.289 122.941 120.500 0.253 0.000 2.358 24 R HA 0.523 5.034 4.340 0.285 0.000 0.309 24 R C -1.606 174.809 176.300 0.192 0.000 1.026 24 R CA -0.491 55.699 56.100 0.150 0.000 0.909 24 R CB 0.405 30.756 30.300 0.085 0.000 1.153 24 R HN 0.807 nan 8.270 nan 0.000 0.515 25 L N 7.179 128.511 121.223 0.182 0.000 2.457 25 L HA 0.382 4.893 4.340 0.285 0.000 0.252 25 L C -1.874 175.036 176.870 0.066 0.000 1.132 25 L CA -1.979 52.897 54.840 0.060 0.000 0.938 25 L CB 1.887 43.848 42.059 -0.163 0.000 1.246 25 L HN 0.446 nan 8.230 nan 0.000 0.476 26 P HA -0.214 nan 4.420 nan 0.000 0.216 26 P C 1.751 179.115 177.300 0.107 0.000 1.150 26 P CA 1.186 64.333 63.100 0.078 0.000 0.843 26 P CB 0.412 32.149 31.700 0.063 0.000 0.787 27 S N -1.009 114.769 115.700 0.130 0.000 2.383 27 S HA -0.187 4.454 4.470 0.285 0.000 0.227 27 S C 2.037 176.809 174.600 0.286 0.000 1.026 27 S CA 1.035 59.355 58.200 0.199 0.000 0.981 27 S CB -0.806 62.540 63.200 0.243 0.000 0.818 27 S HN 0.035 nan 8.310 nan 0.000 0.472 28 E N 1.189 121.531 120.200 0.238 0.000 2.051 28 E HA -0.110 4.411 4.350 0.285 0.000 0.192 28 E C 2.100 178.888 176.600 0.313 0.000 0.991 28 E CA 1.227 57.820 56.400 0.322 0.000 0.799 28 E CB -0.439 29.296 29.700 0.058 0.000 0.748 28 E HN 0.577 nan 8.360 nan 0.000 0.449 29 L N 0.482 121.829 121.223 0.205 0.000 2.131 29 L HA -0.206 4.305 4.340 0.285 0.000 0.210 29 L C 2.739 179.688 176.870 0.133 0.000 1.092 29 L CA 1.110 56.051 54.840 0.169 0.000 0.759 29 L CB -0.403 41.726 42.059 0.118 0.000 0.903 29 L HN 0.150 nan 8.230 nan 0.000 0.435 30 Q N -0.593 119.288 119.800 0.134 0.000 2.167 30 Q HA -0.228 4.283 4.340 0.285 0.000 0.202 30 Q C 1.989 178.034 176.000 0.076 0.000 0.970 30 Q CA 1.550 57.406 55.803 0.088 0.000 0.855 30 Q CB -0.346 28.450 28.738 0.096 0.000 0.911 30 Q HN 0.520 nan 8.270 nan 0.000 0.438 31 Y N -0.677 119.623 120.300 -0.000 0.000 2.145 31 Y HA -0.196 4.525 4.550 0.286 0.000 0.286 31 Y C 1.851 177.683 175.900 -0.114 0.000 1.145 31 Y CA 1.575 59.600 58.100 -0.125 0.000 1.148 31 Y CB -0.350 37.925 38.460 -0.307 0.000 0.981 31 Y HN -0.054 nan 8.280 nan 0.000 0.507 32 V N 1.383 121.311 119.914 0.023 0.000 2.282 32 V HA -0.385 3.906 4.120 0.285 0.000 0.249 32 V C 2.491 178.447 176.094 -0.230 0.000 1.057 32 V CA 2.512 64.763 62.300 -0.081 0.000 1.032 32 V CB -0.821 31.099 31.823 0.162 0.000 0.645 32 V HN 0.426 nan 8.190 nan 0.000 0.447 33 K N 0.338 120.655 120.400 -0.137 0.000 2.026 33 K HA -0.260 4.231 4.320 0.285 0.000 0.208 33 K C 2.325 178.801 176.600 -0.207 0.000 1.048 33 K CA 2.052 58.245 56.287 -0.156 0.000 0.929 33 K CB -0.216 32.234 32.500 -0.083 0.000 0.713 33 K HN 0.426 nan 8.250 nan 0.000 0.439 34 K N -0.140 120.130 120.400 -0.216 0.000 2.057 34 K HA -0.117 4.374 4.320 0.285 0.000 0.207 34 K C 1.751 178.168 176.600 -0.305 0.000 1.049 34 K CA 1.997 58.150 56.287 -0.223 0.000 0.931 34 K CB -0.089 32.292 32.500 -0.198 0.000 0.714 34 K HN 0.144 nan 8.250 nan 0.000 0.440 35 T N 0.023 114.277 114.554 -0.500 0.000 2.857 35 T HA -0.095 4.426 4.350 0.285 0.000 0.266 35 T C 1.644 176.012 174.700 -0.554 0.000 1.048 35 T CA 1.739 63.497 62.100 -0.570 0.000 1.139 35 T CB -0.230 68.115 68.868 -0.872 0.000 0.874 35 T HN 0.540 nan 8.240 nan 0.000 0.455 36 T N -0.625 113.551 114.554 -0.630 0.000 3.144 36 T HA 0.494 5.015 4.350 0.285 0.000 0.249 36 T C 0.794 175.385 174.700 -0.182 0.000 1.089 36 T CA -0.190 61.523 62.100 -0.645 0.000 0.989 36 T CB -0.854 67.570 68.868 -0.740 0.000 0.992 36 T HN 0.360 nan 8.240 nan 0.000 0.540 37 M N 1.085 120.599 119.600 -0.144 0.000 2.303 37 M HA 0.580 5.231 4.480 0.285 0.000 0.350 37 M C 1.710 177.920 176.300 -0.151 0.000 1.518 37 M CA 0.363 55.591 55.300 -0.119 0.000 1.070 37 M CB -1.807 30.724 32.600 -0.115 0.000 1.910 37 M HN 1.310 nan 8.290 nan 0.000 0.458 38 G N 1.677 110.367 108.800 -0.183 0.000 2.143 38 G HA2 -0.148 3.983 3.960 0.285 0.000 0.249 38 G HA3 -0.148 3.983 3.960 0.285 0.000 0.249 38 G C -0.212 174.426 174.900 -0.437 0.000 0.981 38 G CA 0.544 45.467 45.100 -0.295 0.000 0.665 38 G HN 1.650 nan 8.290 nan 0.000 0.528 39 H N -0.321 118.765 119.070 0.027 0.000 2.768 39 H HA 0.539 5.266 4.556 0.286 0.000 0.371 39 H C -2.609 172.764 175.328 0.075 0.000 1.151 39 H CA -2.075 54.033 56.048 0.100 0.000 1.165 39 H CB 2.066 32.000 29.762 0.286 0.000 1.722 39 H HN 0.055 nan 8.280 nan 0.000 0.543 40 P HA 0.018 nan 4.420 nan 0.000 0.268 40 P C -0.638 176.723 177.300 0.102 0.000 1.205 40 P CA 0.127 63.285 63.100 0.095 0.000 0.771 40 P CB 0.666 32.409 31.700 0.071 0.000 0.858 41 L N 4.318 125.537 121.223 -0.006 0.000 2.272 41 L HA 0.405 4.916 4.340 0.285 0.000 0.289 41 L C -0.094 176.751 176.870 -0.041 0.000 1.032 41 L CA -0.714 54.085 54.840 -0.068 0.000 0.810 41 L CB 0.789 42.680 42.059 -0.281 0.000 1.205 41 L HN 0.172 nan 8.230 nan 0.000 0.422 42 I N 5.708 126.270 120.570 -0.014 0.000 2.330 42 I HA 0.440 4.781 4.170 0.285 0.000 0.289 42 I C 0.057 176.162 176.117 -0.020 0.000 1.001 42 I CA -0.276 60.982 61.300 -0.071 0.000 1.193 42 I CB 1.288 39.147 38.000 -0.235 0.000 1.345 42 I HN 0.661 nan 8.210 nan 0.000 0.461 43 M N 3.778 123.379 119.600 0.002 0.000 2.531 43 M HA 0.791 5.442 4.480 0.285 0.000 0.286 43 M C -0.071 176.224 176.300 -0.007 0.000 1.232 43 M CA -0.702 54.618 55.300 0.034 0.000 0.877 43 M CB 2.194 34.900 32.600 0.177 0.000 1.726 43 M HN 0.414 nan 8.290 nan 0.000 0.463 44 G N 1.010 109.789 108.800 -0.035 0.000 2.634 44 G HA2 0.240 4.371 3.960 0.285 0.000 0.255 44 G HA3 0.240 4.371 3.960 0.285 0.000 0.255 44 G C 0.324 175.203 174.900 -0.035 0.000 1.205 44 G CA -0.489 44.578 45.100 -0.055 0.000 0.884 44 G HN 1.017 nan 8.290 nan 0.000 0.549 45 R N 0.206 120.639 120.500 -0.113 0.000 2.070 45 R HA -0.098 4.413 4.340 0.285 0.000 0.233 45 R C 2.434 178.734 176.300 0.001 0.000 1.137 45 R CA 1.764 57.783 56.100 -0.135 0.000 0.945 45 R CB -0.325 29.738 30.300 -0.395 0.000 0.845 45 R HN 0.614 nan 8.270 nan 0.000 0.430 46 K N 0.185 120.566 120.400 -0.032 0.000 2.044 46 K HA -0.205 4.286 4.320 0.285 0.000 0.210 46 K C 2.017 178.617 176.600 0.001 0.000 1.049 46 K CA 1.971 58.250 56.287 -0.013 0.000 0.927 46 K CB -0.361 32.120 32.500 -0.032 0.000 0.713 46 K HN 0.189 nan 8.250 nan 0.000 0.443 47 N N 0.323 119.024 118.700 0.002 0.000 2.069 47 N HA -0.219 4.692 4.740 0.285 0.000 0.191 47 N C 1.699 177.246 175.510 0.062 0.000 1.031 47 N CA 1.254 54.309 53.050 0.008 0.000 0.852 47 N CB -0.221 38.266 38.487 -0.000 0.000 1.018 47 N HN 0.263 nan 8.380 nan 0.000 0.423 48 Y N 1.113 121.420 120.300 0.012 0.000 2.181 48 Y HA -0.074 4.646 4.550 0.284 0.000 0.288 48 Y C 1.909 177.830 175.900 0.034 0.000 1.146 48 Y CA 1.654 59.777 58.100 0.038 0.000 1.164 48 Y CB -0.196 38.291 38.460 0.045 0.000 0.982 48 Y HN 0.184 nan 8.280 nan 0.000 0.515 49 E N -0.121 120.095 120.200 0.026 0.000 2.204 49 E HA -0.135 4.386 4.350 0.285 0.000 0.194 49 E C 2.275 178.802 176.600 -0.122 0.000 0.989 49 E CA 0.715 57.084 56.400 -0.051 0.000 0.824 49 E CB -0.224 29.523 29.700 0.078 0.000 0.756 49 E HN 0.589 nan 8.360 nan 0.000 0.477 50 A N 0.839 123.599 122.820 -0.100 0.000 1.969 50 A HA -0.135 4.356 4.320 0.285 0.000 0.218 50 A C 2.053 179.555 177.584 -0.135 0.000 1.169 50 A CA 0.926 52.899 52.037 -0.107 0.000 0.635 50 A CB -0.353 18.587 19.000 -0.099 0.000 0.810 50 A HN 0.156 nan 8.150 nan 0.000 0.445 51 I N -1.920 118.545 120.570 -0.176 0.000 2.716 51 I HA 0.076 4.417 4.170 0.285 0.000 0.259 51 I C 2.097 178.077 176.117 -0.229 0.000 1.172 51 I CA 0.874 62.071 61.300 -0.172 0.000 1.478 51 I CB -0.151 37.772 38.000 -0.130 0.000 1.104 51 I HN 0.485 nan 8.210 nan 0.000 0.439 52 G N 1.802 110.395 108.800 -0.346 0.000 2.383 52 G HA2 -0.284 3.847 3.960 0.285 0.000 0.229 52 G HA3 -0.284 3.847 3.960 0.285 0.000 0.229 52 G C 0.587 175.311 174.900 -0.292 0.000 1.089 52 G CA 0.307 45.246 45.100 -0.270 0.000 0.640 52 G HN 0.498 nan 8.290 nan 0.000 0.510 53 R N 0.148 120.475 120.500 -0.288 0.000 2.808 53 R HA 0.664 5.175 4.340 0.285 0.000 0.272 53 R C -3.385 172.898 176.300 -0.028 0.000 0.995 53 R CA -2.010 54.022 56.100 -0.114 0.000 0.917 53 R CB 1.540 31.810 30.300 -0.051 0.000 1.217 53 R HN 0.090 nan 8.270 nan 0.000 0.471 54 P HA 0.075 nan 4.420 nan 0.000 0.267 54 P C -0.592 176.741 177.300 0.054 0.000 1.205 54 P CA -0.083 63.134 63.100 0.195 0.000 0.765 54 P CB 0.457 32.238 31.700 0.135 0.000 0.828 55 L N 6.312 127.546 121.223 0.018 0.000 2.385 55 L HA 0.229 4.740 4.340 0.285 0.000 0.281 55 L C -1.880 174.961 176.870 -0.049 0.000 1.106 55 L CA -1.925 52.888 54.840 -0.045 0.000 0.856 55 L CB -0.030 41.961 42.059 -0.114 0.000 1.186 55 L HN 0.188 nan 8.230 nan 0.000 0.453 56 P HA 0.065 nan 4.420 nan 0.000 0.268 56 P C 0.861 178.128 177.300 -0.055 0.000 1.208 56 P CA 0.369 63.446 63.100 -0.038 0.000 0.777 56 P CB 0.781 32.462 31.700 -0.032 0.000 0.875 57 G N 0.675 109.445 108.800 -0.051 0.000 2.176 57 G HA2 -0.243 3.888 3.960 0.285 0.000 0.253 57 G HA3 -0.243 3.888 3.960 0.285 0.000 0.253 57 G C 0.069 174.926 174.900 -0.071 0.000 0.979 57 G CA -0.136 44.928 45.100 -0.061 0.000 0.641 57 G HN 0.605 nan 8.290 nan 0.000 0.530 58 R N -0.852 119.607 120.500 -0.068 0.000 2.771 58 R HA 0.633 5.144 4.340 0.285 0.000 0.274 58 R C 0.051 176.322 176.300 -0.048 0.000 0.987 58 R CA -0.992 55.068 56.100 -0.066 0.000 0.908 58 R CB 0.991 31.235 30.300 -0.094 0.000 1.213 58 R HN 0.189 nan 8.270 nan 0.000 0.468 59 R N 1.663 122.143 120.500 -0.033 0.000 2.399 59 R HA 0.076 4.587 4.340 0.285 0.000 0.324 59 R C -0.446 175.832 176.300 -0.037 0.000 1.030 59 R CA 0.258 56.343 56.100 -0.026 0.000 0.984 59 R CB -0.014 30.280 30.300 -0.010 0.000 0.961 59 R HN 0.436 nan 8.270 nan 0.000 0.433 60 N N 4.603 123.277 118.700 -0.042 0.000 2.420 60 N HA 0.178 5.089 4.740 0.285 0.000 0.249 60 N C -0.491 174.978 175.510 -0.068 0.000 1.033 60 N CA -0.088 52.932 53.050 -0.050 0.000 0.944 60 N CB 1.203 39.678 38.487 -0.021 0.000 1.113 60 N HN 0.303 nan 8.380 nan 0.000 0.502 61 I N 4.101 124.633 120.570 -0.064 0.000 2.355 61 I HA 0.362 4.703 4.170 0.285 0.000 0.288 61 I C -0.018 176.047 176.117 -0.086 0.000 0.999 61 I CA -0.578 60.678 61.300 -0.074 0.000 1.163 61 I CB 1.302 39.269 38.000 -0.056 0.000 1.316 61 I HN 0.271 nan 8.210 nan 0.000 0.454 62 I N 6.829 127.329 120.570 -0.118 0.000 2.336 62 I HA 0.302 4.643 4.170 0.285 0.000 0.292 62 I C -0.302 175.730 176.117 -0.142 0.000 0.991 62 I CA -0.802 60.424 61.300 -0.123 0.000 1.227 62 I CB 1.707 39.617 38.000 -0.150 0.000 1.366 62 I HN 0.181 nan 8.210 nan 0.000 0.466 63 V N 5.356 125.196 119.914 -0.123 0.000 2.350 63 V HA 0.474 4.765 4.120 0.285 0.000 0.276 63 V C 0.076 176.074 176.094 -0.161 0.000 1.028 63 V CA -0.097 62.129 62.300 -0.123 0.000 0.860 63 V CB 1.358 33.166 31.823 -0.025 0.000 0.990 63 V HN 0.838 nan 8.190 nan 0.000 0.453 64 T N 4.130 118.570 114.554 -0.190 0.000 2.932 64 T HA 0.322 4.843 4.350 0.285 0.000 0.318 64 T C 0.610 175.298 174.700 -0.021 0.000 1.265 64 T CA -0.597 61.404 62.100 -0.163 0.000 1.036 64 T CB 1.797 70.469 68.868 -0.327 0.000 1.209 64 T HN 0.681 nan 8.240 nan 0.000 0.484 65 R N 2.470 122.970 120.500 0.000 0.000 2.189 65 R HA 0.040 4.551 4.340 0.285 0.000 0.218 65 R C 0.515 176.869 176.300 0.089 0.000 1.074 65 R CA 0.612 56.745 56.100 0.054 0.000 0.991 65 R CB -0.132 30.173 30.300 0.009 0.000 0.883 65 R HN 0.519 nan 8.270 nan 0.000 0.457 66 N N 1.791 120.536 118.700 0.075 0.000 2.406 66 N HA -0.064 4.847 4.740 0.285 0.000 0.265 66 N C 0.144 175.743 175.510 0.147 0.000 1.203 66 N CA 0.297 53.396 53.050 0.081 0.000 0.945 66 N CB 0.929 39.453 38.487 0.060 0.000 1.165 66 N HN 0.116 nan 8.380 nan 0.000 0.485 67 E N 2.313 122.513 120.200 0.000 0.000 2.338 67 E HA -0.055 4.466 4.350 0.285 0.000 0.197 67 E C 1.248 177.836 176.600 -0.020 0.000 1.007 67 E CA 0.669 56.967 56.400 -0.170 0.000 0.849 67 E CB -0.021 29.539 29.700 -0.233 0.000 0.774 67 E HN 0.790 nan 8.360 nan 0.000 0.506 68 G N -0.332 108.493 108.800 0.043 0.000 2.838 68 G HA2 -0.148 3.983 3.960 0.285 0.000 0.210 68 G HA3 -0.148 3.983 3.960 0.285 0.000 0.210 68 G C 0.386 175.312 174.900 0.044 0.000 1.153 68 G CA -0.408 44.735 45.100 0.072 0.000 0.778 68 G HN 0.179 nan 8.290 nan 0.000 0.539 69 Y N 2.094 122.333 120.300 -0.102 0.000 2.721 69 Y HA 0.304 5.026 4.550 0.287 0.000 0.329 69 Y C 0.007 175.684 175.900 -0.372 0.000 1.211 69 Y CA 0.061 58.081 58.100 -0.135 0.000 1.512 69 Y CB 0.017 38.420 38.460 -0.094 0.000 1.249 69 Y HN 0.261 nan 8.280 nan 0.000 0.549 70 H N 2.439 121.205 119.070 -0.505 0.000 2.930 70 H HA 0.650 5.378 4.556 0.286 0.000 0.371 70 H C -1.480 173.516 175.328 -0.554 0.000 1.169 70 H CA -0.935 54.876 56.048 -0.394 0.000 1.157 70 H CB 2.085 31.740 29.762 -0.178 0.000 1.789 70 H HN 0.484 nan 8.280 nan 0.000 0.547 71 V N 0.515 120.287 119.914 -0.236 0.000 2.752 71 V HA 0.622 4.913 4.120 0.285 0.000 0.302 71 V C -0.577 175.458 176.094 -0.098 0.000 1.133 71 V CA -0.158 62.020 62.300 -0.202 0.000 0.919 71 V CB 0.994 32.658 31.823 -0.265 0.000 1.026 71 V HN 1.070 nan 8.190 nan 0.000 0.429 72 E N 3.373 123.540 120.200 -0.054 0.000 2.481 72 E HA 0.399 4.920 4.350 0.285 0.000 0.263 72 E C 1.483 178.070 176.600 -0.022 0.000 0.992 72 E CA 0.480 56.860 56.400 -0.032 0.000 0.938 72 E CB 0.193 29.881 29.700 -0.019 0.000 0.933 72 E HN 2.756 nan 8.360 nan 0.000 0.453 73 G N -0.192 108.595 108.800 -0.021 0.000 2.184 73 G HA2 -0.274 3.857 3.960 0.285 0.000 0.264 73 G HA3 -0.274 3.857 3.960 0.285 0.000 0.264 73 G C 0.499 175.381 174.900 -0.029 0.000 0.975 73 G CA 0.629 45.721 45.100 -0.014 0.000 0.642 73 G HN 1.261 nan 8.290 nan 0.000 0.536 74 C N 0.529 119.793 119.300 -0.059 0.000 2.561 74 C HA 0.723 5.354 4.460 0.285 0.000 0.319 74 C C 0.337 175.287 174.990 -0.067 0.000 1.198 74 C CA -1.021 57.939 59.018 -0.097 0.000 1.665 74 C CB 1.718 29.323 27.740 -0.225 0.000 2.258 74 C HN 0.544 nan 8.230 nan 0.000 0.493 75 E N 0.494 120.656 120.200 -0.063 0.000 2.250 75 E HA 0.623 5.144 4.350 0.285 0.000 0.269 75 E C -1.200 175.357 176.600 -0.072 0.000 1.018 75 E CA -0.510 55.866 56.400 -0.041 0.000 0.873 75 E CB 1.382 31.066 29.700 -0.027 0.000 1.134 75 E HN 0.386 nan 8.360 nan 0.000 0.403 76 V N 1.244 121.112 119.914 -0.077 0.000 2.540 76 V HA 0.639 4.930 4.120 0.285 0.000 0.302 76 V C -0.450 175.467 176.094 -0.296 0.000 1.035 76 V CA -0.696 61.499 62.300 -0.174 0.000 0.873 76 V CB 1.454 33.172 31.823 -0.176 0.000 0.992 76 V HN 0.792 nan 8.190 nan 0.000 0.428 77 A N 2.340 124.947 122.820 -0.354 0.000 2.356 77 A HA 0.816 5.307 4.320 0.285 0.000 0.323 77 A C -0.322 176.956 177.584 -0.510 0.000 1.119 77 A CA -0.468 51.360 52.037 -0.349 0.000 0.790 77 A CB 0.927 19.848 19.000 -0.132 0.000 1.273 77 A HN 1.017 nan 8.150 nan 0.000 0.452 78 H N 0.055 119.106 119.070 -0.030 0.000 2.784 78 H HA 0.407 5.134 4.556 0.286 0.000 0.273 78 H C 0.134 175.436 175.328 -0.044 0.000 1.112 78 H CA 0.655 56.680 56.048 -0.039 0.000 1.162 78 H CB 0.575 30.317 29.762 -0.032 0.000 1.586 78 H HN 0.746 nan 8.280 nan 0.000 0.548 79 S N -1.860 113.847 115.700 0.012 0.000 2.611 79 S HA 0.136 4.777 4.470 0.285 0.000 0.270 79 S C 0.460 174.985 174.600 -0.126 0.000 1.131 79 S CA -0.579 57.596 58.200 -0.041 0.000 0.826 79 S CB 0.832 64.027 63.200 -0.008 0.000 1.095 79 S HN -0.134 nan 8.310 nan 0.000 0.461 80 V N 1.737 121.502 119.914 -0.248 0.000 2.287 80 V HA -0.184 4.107 4.120 0.285 0.000 0.248 80 V C 2.831 178.693 176.094 -0.386 0.000 1.053 80 V CA 2.615 64.608 62.300 -0.512 0.000 1.027 80 V CB -1.126 30.337 31.823 -0.600 0.000 0.646 80 V HN 1.047 nan 8.190 nan 0.000 0.447 81 E N 0.305 120.425 120.200 -0.134 0.000 2.070 81 E HA -0.319 4.202 4.350 0.285 0.000 0.197 81 E C 2.099 178.713 176.600 0.023 0.000 1.004 81 E CA 2.135 58.544 56.400 0.014 0.000 0.805 81 E CB -0.244 29.478 29.700 0.037 0.000 0.744 81 E HN 0.735 nan 8.360 nan 0.000 0.451 82 E N -0.022 120.177 120.200 -0.003 0.000 2.110 82 E HA -0.150 4.371 4.350 0.285 0.000 0.193 82 E C 2.281 178.883 176.600 0.003 0.000 0.988 82 E CA 1.229 57.642 56.400 0.022 0.000 0.804 82 E CB 0.096 29.821 29.700 0.042 0.000 0.745 82 E HN 0.186 nan 8.360 nan 0.000 0.458 83 V N 0.830 120.708 119.914 -0.060 0.000 2.295 83 V HA -0.246 4.045 4.120 0.285 0.000 0.246 83 V C 1.949 178.047 176.094 0.008 0.000 1.049 83 V CA 1.640 63.904 62.300 -0.060 0.000 1.024 83 V CB -0.479 31.312 31.823 -0.054 0.000 0.648 83 V HN 0.194 nan 8.190 nan 0.000 0.447 84 F N 0.685 120.672 119.950 0.062 0.000 2.234 84 F HA -0.081 4.617 4.527 0.284 0.000 0.299 84 F C 2.399 178.209 175.800 0.018 0.000 1.087 84 F CA 1.450 59.466 58.000 0.026 0.000 1.340 84 F CB -0.808 38.172 39.000 -0.034 0.000 1.031 84 F HN 0.280 nan 8.300 nan 0.000 0.500 85 E N 0.942 121.254 120.200 0.188 0.000 2.031 85 E HA -0.178 4.343 4.350 0.285 0.000 0.193 85 E C 2.073 178.728 176.600 0.091 0.000 0.994 85 E CA 1.506 57.975 56.400 0.114 0.000 0.800 85 E CB -0.720 29.029 29.700 0.083 0.000 0.752 85 E HN 0.413 nan 8.360 nan 0.000 0.447 86 L N -0.239 121.030 121.223 0.076 0.000 2.079 86 L HA -0.176 4.335 4.340 0.285 0.000 0.210 86 L C 1.828 178.737 176.870 0.065 0.000 1.081 86 L CA 1.134 56.007 54.840 0.055 0.000 0.752 86 L CB -0.225 41.853 42.059 0.032 0.000 0.896 86 L HN 0.327 nan 8.230 nan 0.000 0.433 87 C N -0.988 118.370 119.300 0.097 0.000 2.688 87 C HA 0.063 4.694 4.460 0.285 0.000 0.297 87 C C 2.262 177.316 174.990 0.106 0.000 1.308 87 C CA -0.837 58.243 59.018 0.103 0.000 1.726 87 C CB -0.902 26.916 27.740 0.129 0.000 1.982 87 C HN 0.394 nan 8.230 nan 0.000 0.604 88 K N 2.047 122.503 120.400 0.093 0.000 2.117 88 K HA -0.248 4.243 4.320 0.285 0.000 0.215 88 K C 1.267 177.898 176.600 0.051 0.000 1.053 88 K CA 1.858 58.186 56.287 0.069 0.000 0.935 88 K CB -0.005 32.528 32.500 0.054 0.000 0.719 88 K HN 0.534 nan 8.250 nan 0.000 0.460 89 N N 0.492 119.221 118.700 0.049 0.000 2.236 89 N HA -0.001 4.910 4.740 0.285 0.000 0.196 89 N C -0.556 174.983 175.510 0.048 0.000 1.114 89 N CA 0.240 53.314 53.050 0.040 0.000 0.859 89 N CB 0.508 39.014 38.487 0.031 0.000 0.982 89 N HN 0.199 nan 8.380 nan 0.000 0.493 90 E N 1.097 121.335 120.200 0.063 0.000 2.373 90 E HA -0.023 4.498 4.350 0.285 0.000 0.267 90 E C 0.906 177.555 176.600 0.082 0.000 1.032 90 E CA 0.022 56.471 56.400 0.082 0.000 0.889 90 E CB 1.693 31.452 29.700 0.098 0.000 0.984 90 E HN 0.304 nan 8.360 nan 0.000 0.425 91 E N 2.100 122.366 120.200 0.111 0.000 2.112 91 E HA -0.114 4.407 4.350 0.285 0.000 0.190 91 E C -0.056 176.577 176.600 0.055 0.000 0.979 91 E CA 0.776 57.234 56.400 0.096 0.000 0.814 91 E CB 0.488 30.271 29.700 0.138 0.000 0.762 91 E HN 0.532 nan 8.360 nan 0.000 0.460 92 E N 0.333 120.568 120.200 0.059 0.000 2.354 92 E HA 0.308 4.829 4.350 0.285 0.000 0.283 92 E C -1.132 175.375 176.600 -0.155 0.000 0.938 92 E CA -0.577 55.732 56.400 -0.152 0.000 0.777 92 E CB 1.378 30.828 29.700 -0.418 0.000 1.222 92 E HN 0.261 nan 8.360 nan 0.000 0.423 93 I N -0.201 120.235 120.570 -0.222 0.000 2.740 93 I HA 0.634 4.975 4.170 0.285 0.000 0.303 93 I C -1.352 174.555 176.117 -0.351 0.000 1.044 93 I CA -1.073 60.143 61.300 -0.141 0.000 1.064 93 I CB 1.612 39.606 38.000 -0.009 0.000 1.249 93 I HN 0.366 nan 8.210 nan 0.000 0.433 94 F N 5.147 125.100 119.950 0.005 0.000 2.382 94 F HA 0.465 5.161 4.527 0.281 0.000 0.361 94 F C 0.039 175.879 175.800 0.066 0.000 1.109 94 F CA -0.806 57.227 58.000 0.055 0.000 1.031 94 F CB 1.446 40.450 39.000 0.007 0.000 1.234 94 F HN 0.213 nan 8.300 nan 0.000 0.445 95 I N 4.383 125.083 120.570 0.216 0.000 2.494 95 I HA -0.104 4.237 4.170 0.285 0.000 0.289 95 I C 0.675 176.923 176.117 0.219 0.000 1.106 95 I CA 0.365 61.696 61.300 0.051 0.000 1.369 95 I CB -0.381 37.596 38.000 -0.039 0.000 1.410 95 I HN 0.596 nan 8.210 nan 0.000 0.523 96 F N 5.120 125.022 119.950 -0.080 0.000 2.727 96 F HA 0.425 5.132 4.527 0.300 0.000 0.302 96 F C 1.218 176.936 175.800 -0.137 0.000 1.097 96 F CA 0.396 58.390 58.000 -0.010 0.000 1.330 96 F CB 0.257 39.254 39.000 -0.004 0.000 1.084 96 F HN 0.698 nan 8.300 nan 0.000 0.578 97 G N -0.257 108.225 108.800 -0.531 0.000 2.466 97 G HA2 0.400 4.531 3.960 0.285 0.000 0.316 97 G HA3 0.400 4.531 3.960 0.285 0.000 0.316 97 G C -0.161 174.438 174.900 -0.500 0.000 1.270 97 G CA -0.348 44.167 45.100 -0.974 0.000 0.982 97 G HN 1.185 nan 8.290 nan 0.000 0.506 98 G N -2.006 106.590 108.800 -0.339 0.000 3.439 98 G HA2 0.483 4.614 3.960 0.285 0.000 0.686 98 G HA3 0.483 4.614 3.960 0.285 0.000 0.686 98 G C 1.106 175.901 174.900 -0.175 0.000 1.075 98 G CA 0.752 45.739 45.100 -0.188 0.000 0.926 98 G HN 2.474 nan 8.290 nan 0.000 0.485 99 A N 2.060 124.914 122.820 0.056 0.000 1.903 99 A HA -0.191 4.300 4.320 0.285 0.000 0.219 99 A C 2.322 179.973 177.584 0.111 0.000 1.191 99 A CA 2.589 54.747 52.037 0.201 0.000 0.638 99 A CB -0.429 18.675 19.000 0.174 0.000 0.823 99 A HN 0.948 nan 8.150 nan 0.000 0.451 100 Q N -0.917 118.906 119.800 0.038 0.000 2.124 100 Q HA -0.110 4.401 4.340 0.285 0.000 0.202 100 Q C 1.972 177.988 176.000 0.027 0.000 0.977 100 Q CA 1.278 57.099 55.803 0.031 0.000 0.850 100 Q CB -0.248 28.496 28.738 0.010 0.000 0.901 100 Q HN 0.646 nan 8.270 nan 0.000 0.429 101 I N -0.364 120.184 120.570 -0.037 0.000 2.315 101 I HA -0.230 4.111 4.170 0.285 0.000 0.248 101 I C 1.822 177.977 176.117 0.064 0.000 1.117 101 I CA 1.462 62.759 61.300 -0.004 0.000 1.404 101 I CB -1.169 36.750 38.000 -0.134 0.000 1.071 101 I HN 0.203 nan 8.210 nan 0.000 0.419 102 Y N 1.496 121.787 120.300 -0.015 0.000 2.181 102 Y HA -0.220 4.505 4.550 0.291 0.000 0.288 102 Y C 2.512 178.474 175.900 0.104 0.000 1.146 102 Y CA 1.129 59.114 58.100 -0.192 0.000 1.164 102 Y CB -0.873 37.416 38.460 -0.285 0.000 0.982 102 Y HN 0.226 nan 8.280 nan 0.000 0.515 103 D N -0.115 120.422 120.400 0.229 0.000 2.144 103 D HA -0.158 4.653 4.640 0.285 0.000 0.199 103 D C 2.308 178.712 176.300 0.174 0.000 0.984 103 D CA 1.056 55.162 54.000 0.177 0.000 0.834 103 D CB -0.378 40.479 40.800 0.095 0.000 0.955 103 D HN 0.301 nan 8.370 nan 0.000 0.465 104 L N -0.599 120.705 121.223 0.135 0.000 2.083 104 L HA -0.145 4.366 4.340 0.285 0.000 0.209 104 L C 1.890 178.760 176.870 -0.000 0.000 1.083 104 L CA 0.895 55.735 54.840 -0.001 0.000 0.752 104 L CB -0.238 41.733 42.059 -0.148 0.000 0.899 104 L HN -0.016 nan 8.230 nan 0.000 0.433 105 F N -1.751 118.414 119.950 0.359 0.000 2.727 105 F HA 0.005 4.701 4.527 0.282 0.000 0.302 105 F C 1.816 177.983 175.800 0.611 0.000 1.097 105 F CA -0.186 58.162 58.000 0.581 0.000 1.330 105 F CB 0.034 39.380 39.000 0.577 0.000 1.084 105 F HN -0.079 nan 8.300 nan 0.000 0.578 106 L N 1.870 123.457 121.223 0.606 0.000 2.081 106 L HA -0.136 4.375 4.340 0.285 0.000 0.212 106 L C -0.680 176.266 176.870 0.126 0.000 1.080 106 L CA 2.224 57.298 54.840 0.390 0.000 0.754 106 L CB -1.645 40.574 42.059 0.267 0.000 0.893 106 L HN -0.059 nan 8.230 nan 0.000 0.433 107 P HA -0.091 nan 4.420 nan 0.000 0.230 107 P C 0.230 177.262 177.300 -0.445 0.000 1.158 107 P CA 1.295 64.159 63.100 -0.394 0.000 0.769 107 P CB -0.041 31.216 31.700 -0.739 0.000 0.807 108 Y N -2.896 117.554 120.300 0.249 0.000 2.500 108 Y HA 0.225 4.946 4.550 0.284 0.000 0.246 108 Y C 0.996 177.031 175.900 0.225 0.000 1.146 108 Y CA -0.664 57.588 58.100 0.254 0.000 1.230 108 Y CB -0.166 38.566 38.460 0.452 0.000 1.214 108 Y HN -0.288 nan 8.280 nan 0.000 0.526 109 V N 2.410 122.486 119.914 0.270 0.000 2.637 109 V HA 0.029 4.320 4.120 0.285 0.000 0.296 109 V C 0.343 176.575 176.094 0.230 0.000 1.046 109 V CA 0.743 63.117 62.300 0.122 0.000 1.066 109 V CB 0.993 32.553 31.823 -0.437 0.000 0.968 109 V HN 0.354 nan 8.190 nan 0.000 0.483 110 D N 4.641 125.180 120.400 0.232 0.000 2.454 110 D HA 0.201 5.012 4.640 0.285 0.000 0.219 110 D C 0.274 176.813 176.300 0.398 0.000 1.081 110 D CA 0.276 54.426 54.000 0.251 0.000 0.867 110 D CB 0.919 41.803 40.800 0.140 0.000 1.054 110 D HN 0.497 nan 8.370 nan 0.000 0.500 111 K N 0.783 121.373 120.400 0.317 0.000 2.543 111 K HA 0.438 4.929 4.320 0.285 0.000 0.255 111 K C -1.736 174.927 176.600 0.105 0.000 0.934 111 K CA -0.466 55.972 56.287 0.251 0.000 0.810 111 K CB 2.094 34.706 32.500 0.186 0.000 1.315 111 K HN -0.164 nan 8.250 nan 0.000 0.433 112 L N 4.497 125.712 121.223 -0.013 0.000 2.325 112 L HA 0.454 4.965 4.340 0.285 0.000 0.281 112 L C -1.243 175.700 176.870 0.122 0.000 1.004 112 L CA -0.949 53.908 54.840 0.029 0.000 0.823 112 L CB 0.984 42.898 42.059 -0.242 0.000 1.236 112 L HN 0.568 nan 8.230 nan 0.000 0.415 113 Y N 4.505 124.979 120.300 0.291 0.000 2.491 113 Y HA 0.510 5.229 4.550 0.281 0.000 0.334 113 Y C 0.071 176.136 175.900 0.276 0.000 0.969 113 Y CA -0.501 57.803 58.100 0.340 0.000 1.241 113 Y CB 0.812 39.514 38.460 0.403 0.000 1.105 113 Y HN 0.362 nan 8.280 nan 0.000 0.503 114 I N 3.240 124.035 120.570 0.375 0.000 2.410 114 I HA 0.277 4.618 4.170 0.285 0.000 0.286 114 I C -0.361 175.933 176.117 0.295 0.000 1.009 114 I CA -0.605 60.829 61.300 0.224 0.000 1.111 114 I CB 1.790 39.879 38.000 0.148 0.000 1.262 114 I HN 0.420 nan 8.210 nan 0.000 0.443 115 T N 6.299 120.989 114.554 0.226 0.000 2.743 115 T HA 0.277 4.798 4.350 0.285 0.000 0.293 115 T C -0.043 174.723 174.700 0.109 0.000 0.945 115 T CA -0.534 61.687 62.100 0.202 0.000 1.030 115 T CB 0.455 69.432 68.868 0.183 0.000 0.912 115 T HN 0.397 nan 8.240 nan 0.000 0.483 116 K N 3.835 124.352 120.400 0.195 0.000 2.316 116 K HA 0.442 4.933 4.320 0.285 0.000 0.267 116 K C -0.434 176.287 176.600 0.201 0.000 1.025 116 K CA -0.441 55.950 56.287 0.175 0.000 0.896 116 K CB 1.300 33.946 32.500 0.242 0.000 1.124 116 K HN 0.543 nan 8.250 nan 0.000 0.451 117 I N 3.231 123.828 120.570 0.045 0.000 2.315 117 I HA 0.101 4.442 4.170 0.285 0.000 0.291 117 I C 0.532 176.803 176.117 0.255 0.000 1.006 117 I CA -0.552 60.772 61.300 0.040 0.000 1.265 117 I CB 0.648 38.420 38.000 -0.381 0.000 1.387 117 I HN 0.525 nan 8.210 nan 0.000 0.475 118 H N 5.810 124.956 119.070 0.126 0.000 2.970 118 H HA 0.180 4.905 4.556 0.281 0.000 0.226 118 H C -0.609 174.806 175.328 0.145 0.000 1.909 118 H CA -0.150 55.970 56.048 0.120 0.000 1.388 118 H CB -0.255 29.592 29.762 0.142 0.000 1.773 118 H HN 0.538 nan 8.280 nan 0.000 0.559 119 H N 0.114 119.209 119.070 0.042 0.000 3.037 119 H HA 0.444 5.169 4.556 0.281 0.000 0.336 119 H C -1.665 173.528 175.328 -0.225 0.000 1.323 119 H CA -0.565 55.386 56.048 -0.163 0.000 1.159 119 H CB 1.292 30.814 29.762 -0.400 0.000 1.882 119 H HN 0.330 nan 8.280 nan 0.000 0.535 120 A N 3.554 125.869 122.820 -0.841 0.000 2.277 120 A HA 0.546 5.037 4.320 0.285 0.000 0.318 120 A C -1.317 176.019 177.584 -0.412 0.000 1.339 120 A CA -0.404 51.387 52.037 -0.409 0.000 0.875 120 A CB -0.550 18.280 19.000 -0.284 0.000 1.158 120 A HN 0.378 nan 8.150 nan 0.000 0.514 121 F N 0.213 120.201 119.950 0.062 0.000 2.410 121 F HA 0.512 5.177 4.527 0.229 0.000 0.324 121 F C 0.910 176.752 175.800 0.071 0.000 1.093 121 F CA -0.559 57.518 58.000 0.129 0.000 1.028 121 F CB 0.873 39.990 39.000 0.194 0.000 1.309 121 F HN 0.585 nan 8.300 nan 0.000 0.499 122 E N 0.194 120.563 120.200 0.282 0.000 2.194 122 E HA 0.516 5.037 4.350 0.285 0.000 0.284 122 E C -0.358 176.299 176.600 0.095 0.000 1.035 122 E CA -0.088 56.404 56.400 0.154 0.000 0.836 122 E CB 0.558 30.329 29.700 0.119 0.000 1.070 122 E HN 0.701 nan 8.360 nan 0.000 0.401 123 G N 2.830 111.649 108.800 0.033 0.000 2.672 123 G HA2 0.384 4.515 3.960 0.285 0.000 0.292 123 G HA3 0.384 4.515 3.960 0.285 0.000 0.292 123 G C -0.720 174.106 174.900 -0.123 0.000 1.375 123 G CA -0.508 44.520 45.100 -0.121 0.000 0.890 123 G HN 0.597 nan 8.290 nan 0.000 0.476 124 D N -1.879 118.416 120.400 -0.176 0.000 2.520 124 D HA 0.215 5.026 4.640 0.285 0.000 0.223 124 D C 0.570 176.863 176.300 -0.011 0.000 1.186 124 D CA 0.056 54.046 54.000 -0.016 0.000 0.821 124 D CB 1.062 41.869 40.800 0.012 0.000 1.072 124 D HN 0.441 nan 8.370 nan 0.000 0.518 125 T N -0.717 113.666 114.554 -0.285 0.000 2.909 125 T HA 0.635 5.156 4.350 0.285 0.000 0.299 125 T C -1.950 172.521 174.700 -0.381 0.000 1.073 125 T CA -0.586 61.444 62.100 -0.117 0.000 0.999 125 T CB 0.834 69.680 68.868 -0.036 0.000 1.098 125 T HN -0.079 nan 8.240 nan 0.000 0.477 126 F N 2.369 122.379 119.950 0.099 0.000 2.588 126 F HA 0.596 5.198 4.527 0.124 0.000 0.314 126 F C -0.519 175.388 175.800 0.179 0.000 1.069 126 F CA -1.348 56.732 58.000 0.133 0.000 0.931 126 F CB 1.384 40.438 39.000 0.090 0.000 1.260 126 F HN 0.534 nan 8.300 nan 0.000 0.465 127 F N 5.062 125.138 119.950 0.211 0.000 2.471 127 F HA 0.455 5.125 4.527 0.239 0.000 0.365 127 F C -2.224 173.633 175.800 0.094 0.000 1.095 127 F CA -2.980 55.068 58.000 0.079 0.000 1.174 127 F CB 0.260 39.241 39.000 -0.032 0.000 1.105 127 F HN 0.182 nan 8.300 nan 0.000 0.535 128 P HA -0.051 nan 4.420 nan 0.000 0.266 128 P C -0.593 176.492 177.300 -0.358 0.000 1.193 128 P CA 0.096 63.021 63.100 -0.291 0.000 0.770 128 P CB 0.433 31.984 31.700 -0.249 0.000 0.836 129 E N 2.053 122.156 120.200 -0.162 0.000 2.437 129 E HA 0.085 4.606 4.350 0.285 0.000 0.263 129 E C 0.033 176.558 176.600 -0.125 0.000 1.030 129 E CA 0.841 57.176 56.400 -0.109 0.000 0.934 129 E CB 0.217 29.880 29.700 -0.063 0.000 0.943 129 E HN 0.415 nan 8.360 nan 0.000 0.444 130 M N 1.490 121.041 119.600 -0.082 0.000 2.433 130 M HA 0.125 4.776 4.480 0.285 0.000 0.290 130 M C -0.700 175.602 176.300 0.003 0.000 1.173 130 M CA -0.973 54.300 55.300 -0.046 0.000 0.905 130 M CB 2.204 34.746 32.600 -0.097 0.000 1.692 130 M HN 0.195 nan 8.290 nan 0.000 0.462 131 D N 3.235 123.674 120.400 0.065 0.000 2.359 131 D HA 0.158 4.969 4.640 0.285 0.000 0.250 131 D C 0.564 176.970 176.300 0.176 0.000 1.264 131 D CA 0.020 54.070 54.000 0.082 0.000 0.911 131 D CB 0.781 41.622 40.800 0.069 0.000 1.056 131 D HN 0.445 nan 8.370 nan 0.000 0.499 132 M N 2.240 121.904 119.600 0.107 0.000 2.595 132 M HA -0.051 4.600 4.480 0.285 0.000 0.248 132 M C 1.847 178.250 176.300 0.172 0.000 1.119 132 M CA 0.511 55.896 55.300 0.142 0.000 1.079 132 M CB -1.097 31.472 32.600 -0.053 0.000 1.472 132 M HN 0.445 nan 8.290 nan 0.000 0.501 133 T N -2.589 112.028 114.554 0.104 0.000 3.007 133 T HA -0.078 4.443 4.350 0.285 0.000 0.270 133 T C 1.253 175.968 174.700 0.026 0.000 1.107 133 T CA 1.227 63.362 62.100 0.059 0.000 1.118 133 T CB -0.681 68.203 68.868 0.027 0.000 0.889 133 T HN 0.466 nan 8.240 nan 0.000 0.506 134 N N -0.471 118.235 118.700 0.010 0.000 2.398 134 N HA 0.185 5.096 4.740 0.285 0.000 0.188 134 N C -0.611 174.644 175.510 -0.426 0.000 1.122 134 N CA -0.036 52.879 53.050 -0.225 0.000 0.866 134 N CB 0.157 38.447 38.487 -0.329 0.000 0.970 134 N HN 0.490 nan 8.380 nan 0.000 0.462 135 W N 1.113 122.404 121.300 -0.014 0.000 2.706 135 W HA 0.456 5.296 4.660 0.300 0.000 0.346 135 W C -0.020 176.558 176.519 0.099 0.000 1.071 135 W CA -0.863 56.495 57.345 0.021 0.000 1.206 135 W CB 1.146 30.567 29.460 -0.065 0.000 1.413 135 W HN -0.371 nan 8.180 nan 0.000 0.542 136 K N 2.257 122.903 120.400 0.409 0.000 2.426 136 K HA 0.241 4.732 4.320 0.285 0.000 0.254 136 K C -0.778 176.038 176.600 0.360 0.000 0.936 136 K CA -0.583 55.889 56.287 0.309 0.000 0.801 136 K CB 1.682 34.280 32.500 0.162 0.000 1.139 136 K HN 0.630 nan 8.250 nan 0.000 0.424 137 E N 3.322 123.689 120.200 0.278 0.000 2.324 137 E HA 0.037 4.558 4.350 0.285 0.000 0.271 137 E C 0.539 177.159 176.600 0.033 0.000 1.028 137 E CA -0.252 56.161 56.400 0.022 0.000 0.890 137 E CB 0.805 30.474 29.700 -0.051 0.000 1.004 137 E HN 0.518 nan 8.360 nan 0.000 0.431 138 V N 2.737 122.663 119.914 0.020 0.000 3.645 138 V HA 0.411 4.702 4.120 0.285 0.000 0.275 138 V C -0.099 176.095 176.094 0.165 0.000 1.356 138 V CA -0.212 62.139 62.300 0.085 0.000 1.051 138 V CB -0.131 31.748 31.823 0.092 0.000 0.828 138 V HN 0.512 nan 8.190 nan 0.000 0.441 139 F N -0.388 119.517 119.950 -0.076 0.000 2.650 139 F HA 0.779 5.476 4.527 0.283 0.000 0.310 139 F C -1.451 174.299 175.800 -0.083 0.000 1.112 139 F CA -0.762 57.210 58.000 -0.047 0.000 0.986 139 F CB 2.093 41.089 39.000 -0.006 0.000 1.285 139 F HN -0.098 nan 8.300 nan 0.000 0.440 140 V N 4.544 123.930 119.914 -0.879 0.000 3.012 140 V HA 0.725 5.016 4.120 0.285 0.000 0.307 140 V C -1.855 173.708 176.094 -0.885 0.000 1.166 140 V CA -0.145 61.742 62.300 -0.689 0.000 0.974 140 V CB 2.119 33.705 31.823 -0.396 0.000 1.040 140 V HN 0.925 nan 8.190 nan 0.000 0.428 141 E N 3.894 123.805 120.200 -0.482 0.000 2.347 141 E HA 0.321 4.842 4.350 0.285 0.000 0.285 141 E C -1.544 174.839 176.600 -0.361 0.000 0.925 141 E CA -0.742 55.474 56.400 -0.306 0.000 0.779 141 E CB 1.901 31.576 29.700 -0.042 0.000 1.233 141 E HN 0.744 nan 8.360 nan 0.000 0.414 142 K N 2.447 122.538 120.400 -0.515 0.000 2.368 142 K HA 0.307 4.798 4.320 0.285 0.000 0.282 142 K C 0.184 176.287 176.600 -0.830 0.000 1.035 142 K CA 0.177 55.861 56.287 -1.005 0.000 0.973 142 K CB 0.668 32.603 32.500 -0.942 0.000 0.957 142 K HN 0.583 nan 8.250 nan 0.000 0.474 143 G N 2.813 110.844 108.800 -1.281 0.000 2.606 143 G HA2 0.178 4.309 3.960 0.285 0.000 0.252 143 G HA3 0.178 4.309 3.960 0.285 0.000 0.252 143 G C -0.861 173.512 174.900 -0.878 0.000 1.206 143 G CA -0.720 43.571 45.100 -1.349 0.000 0.861 143 G HN 0.596 nan 8.290 nan 0.000 0.561 144 L N 0.677 121.687 121.223 -0.355 0.000 2.369 144 L HA 0.428 4.939 4.340 0.285 0.000 0.279 144 L C 0.331 177.189 176.870 -0.021 0.000 1.108 144 L CA 0.138 54.905 54.840 -0.122 0.000 0.852 144 L CB 0.560 42.643 42.059 0.040 0.000 1.169 144 L HN 0.309 nan 8.230 nan 0.000 0.452 145 T N 5.384 119.886 114.554 -0.087 0.000 2.758 145 T HA 0.646 5.167 4.350 0.285 0.000 0.285 145 T C -0.746 173.948 174.700 -0.011 0.000 0.981 145 T CA -0.325 61.775 62.100 -0.000 0.000 0.965 145 T CB 0.916 69.746 68.868 -0.064 0.000 0.927 145 T HN 0.850 nan 8.240 nan 0.000 0.448 146 D N 1.625 122.030 120.400 0.009 0.000 3.145 146 D HA 0.207 5.018 4.640 0.285 0.000 0.345 146 D C 0.703 176.993 176.300 -0.017 0.000 1.391 146 D CA -0.646 53.349 54.000 -0.008 0.000 0.930 146 D CB 0.142 40.943 40.800 0.002 0.000 1.451 146 D HN 0.198 nan 8.370 nan 0.000 0.555 147 E N 0.019 120.209 120.200 -0.016 0.000 2.097 147 E HA -0.127 4.394 4.350 0.285 0.000 0.196 147 E C 1.427 178.018 176.600 -0.015 0.000 1.000 147 E CA 1.817 58.204 56.400 -0.021 0.000 0.804 147 E CB -0.150 29.543 29.700 -0.012 0.000 0.740 147 E HN 0.407 nan 8.360 nan 0.000 0.454 148 K N -0.071 120.332 120.400 0.005 0.000 2.400 148 K HA 0.124 4.615 4.320 0.285 0.000 0.194 148 K C -0.034 176.585 176.600 0.033 0.000 1.033 148 K CA 0.300 56.599 56.287 0.019 0.000 1.021 148 K CB 0.357 32.874 32.500 0.029 0.000 0.808 148 K HN 0.046 nan 8.250 nan 0.000 0.505 149 N N 1.147 119.867 118.700 0.035 0.000 2.790 149 N HA 0.126 5.037 4.740 0.285 0.000 0.256 149 N C -2.585 172.943 175.510 0.030 0.000 1.409 149 N CA -1.069 52.020 53.050 0.065 0.000 0.799 149 N CB 1.665 40.235 38.487 0.138 0.000 1.170 149 N HN -0.134 nan 8.380 nan 0.000 0.507 150 P HA -0.077 nan 4.420 nan 0.000 0.218 150 P C -0.172 176.924 177.300 -0.340 0.000 1.149 150 P CA 1.299 64.206 63.100 -0.321 0.000 0.817 150 P CB 0.120 31.437 31.700 -0.638 0.000 0.785 151 Y N -1.232 119.094 120.300 0.043 0.000 2.334 151 Y HA 0.313 5.050 4.550 0.311 0.000 0.325 151 Y C 1.268 177.248 175.900 0.133 0.000 1.308 151 Y CA -0.490 57.641 58.100 0.052 0.000 1.389 151 Y CB -0.214 38.274 38.460 0.046 0.000 1.328 151 Y HN -0.403 nan 8.280 nan 0.000 0.532 152 T N 2.607 117.312 114.554 0.251 0.000 2.817 152 T HA 0.432 4.953 4.350 0.285 0.000 0.293 152 T C -1.268 173.456 174.700 0.041 0.000 0.964 152 T CA -0.373 61.763 62.100 0.060 0.000 1.085 152 T CB -0.372 68.496 68.868 -0.001 0.000 0.921 152 T HN 0.537 nan 8.240 nan 0.000 0.502 153 Y N 0.572 120.660 120.300 -0.354 0.000 2.592 153 Y HA 0.693 5.411 4.550 0.281 0.000 0.334 153 Y C -2.139 173.445 175.900 -0.527 0.000 1.136 153 Y CA -1.787 56.100 58.100 -0.354 0.000 1.042 153 Y CB 1.064 39.333 38.460 -0.318 0.000 1.325 153 Y HN 0.455 nan 8.280 nan 0.000 0.457 154 Y N 1.250 121.281 120.300 -0.449 0.000 2.462 154 Y HA 0.503 5.221 4.550 0.280 0.000 0.346 154 Y C -1.141 174.481 175.900 -0.462 0.000 0.976 154 Y CA -1.529 56.240 58.100 -0.551 0.000 1.044 154 Y CB 1.766 40.014 38.460 -0.352 0.000 1.230 154 Y HN 0.635 nan 8.280 nan 0.000 0.455 155 Y N 3.269 123.429 120.300 -0.233 0.000 2.365 155 Y HA 0.331 5.053 4.550 0.286 0.000 0.340 155 Y C 0.239 175.972 175.900 -0.278 0.000 1.016 155 Y CA -0.284 57.688 58.100 -0.214 0.000 1.196 155 Y CB 0.502 38.736 38.460 -0.377 0.000 1.167 155 Y HN 0.469 nan 8.280 nan 0.000 0.509 156 H N 2.427 121.604 119.070 0.178 0.000 2.538 156 H HA 0.531 5.260 4.556 0.287 0.000 0.353 156 H C -1.073 174.240 175.328 -0.025 0.000 1.109 156 H CA -0.869 55.169 56.048 -0.015 0.000 1.192 156 H CB 2.272 31.962 29.762 -0.120 0.000 1.555 156 H HN 0.361 nan 8.280 nan 0.000 0.518 157 V N 3.972 123.847 119.914 -0.065 0.000 2.540 157 V HA 0.290 4.581 4.120 0.285 0.000 0.302 157 V C -1.032 174.901 176.094 -0.268 0.000 1.035 157 V CA -0.744 61.475 62.300 -0.134 0.000 0.873 157 V CB 1.178 32.960 31.823 -0.068 0.000 0.992 157 V HN 0.610 nan 8.190 nan 0.000 0.428 158 Y N 2.006 122.302 120.300 -0.007 0.000 2.462 158 Y HA 0.666 5.385 4.550 0.283 0.000 0.346 158 Y C 0.248 176.289 175.900 0.235 0.000 0.976 158 Y CA -0.761 57.410 58.100 0.119 0.000 1.044 158 Y CB 2.109 40.627 38.460 0.098 0.000 1.230 158 Y HN 0.601 nan 8.280 nan 0.000 0.455 159 E N 0.992 121.484 120.200 0.486 0.000 2.355 159 E HA 0.423 4.944 4.350 0.285 0.000 0.261 159 E C -1.228 175.545 176.600 0.288 0.000 0.943 159 E CA -1.439 55.212 56.400 0.418 0.000 0.806 159 E CB 1.812 31.623 29.700 0.186 0.000 1.286 159 E HN 0.402 nan 8.360 nan 0.000 0.424 160 K N 1.349 121.692 120.400 -0.095 0.000 2.401 160 K HA 0.024 4.515 4.320 0.285 0.000 0.278 160 K C -0.196 176.285 176.600 -0.197 0.000 1.018 160 K CA -0.066 55.952 56.287 -0.449 0.000 0.981 160 K CB 0.526 32.726 32.500 -0.500 0.000 0.933 160 K HN 0.241 nan 8.250 nan 0.000 0.477 161 Q N 2.395 122.063 119.800 -0.219 0.000 2.289 161 Q HA 0.014 4.525 4.340 0.285 0.000 0.273 161 Q C -0.474 175.459 176.000 -0.112 0.000 1.029 161 Q CA 0.601 56.340 55.803 -0.107 0.000 0.896 161 Q CB 0.680 29.360 28.738 -0.097 0.000 1.182 161 Q HN 0.531 nan 8.270 nan 0.000 0.385 162 Q N 3.078 122.839 119.800 -0.064 0.000 2.373 162 Q HA 0.389 4.900 4.340 0.285 0.000 0.255 162 Q C -0.660 175.307 176.000 -0.055 0.000 0.980 162 Q CA -0.322 55.445 55.803 -0.059 0.000 0.882 162 Q CB 0.273 28.991 28.738 -0.034 0.000 1.249 162 Q HN 0.673 nan 8.270 nan 0.000 0.438 163 L N 1.705 122.894 121.223 -0.057 0.000 2.361 163 L HA 0.308 4.819 4.340 0.285 0.000 0.278 163 L C -0.081 176.770 176.870 -0.032 0.000 1.113 163 L CA -0.170 54.642 54.840 -0.047 0.000 0.849 163 L CB 1.087 43.117 42.059 -0.048 0.000 1.155 163 L HN 0.529 nan 8.230 nan 0.000 0.452 164 V N 4.917 124.815 119.914 -0.026 0.000 2.385 164 V HA 0.307 4.598 4.120 0.285 0.000 0.269 164 V C -1.583 174.500 176.094 -0.019 0.000 1.043 164 V CA -1.466 60.823 62.300 -0.019 0.000 0.906 164 V CB 0.514 32.329 31.823 -0.014 0.000 0.995 164 V HN 0.683 nan 8.190 nan 0.000 0.467 165 P HA 0.474 nan 4.420 nan 0.000 0.271 165 P C 0.258 177.550 177.300 -0.013 0.000 1.218 165 P CA -0.057 63.034 63.100 -0.016 0.000 0.780 165 P CB 0.403 32.095 31.700 -0.014 0.000 0.901 166 R N 0.000 120.492 120.500 -0.014 0.000 2.786 166 R HA 0.000 4.511 4.340 0.285 0.000 0.208 166 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 166 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535