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 1lo7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARSITMQQRI EFGDCDPAGI VWYPNYHRWL DAASRNYFIK CGLPPWRQTV DATA SEQUENCE VERGIVGTPI VSCNASFVCT ASYDDVLTIE TCIKEWRRKS FVQRHSVSRT DATA SEQUENCE TPGGDVQLVM RADEIRVFAM NDGERLRAIE VPADYIELCS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 R N 0.800 121.359 120.500 0.097 0.000 2.446 3 R HA 0.390 4.725 4.340 -0.008 0.000 0.314 3 R C -0.121 176.277 176.300 0.164 0.000 1.003 3 R CA 0.979 57.147 56.100 0.112 0.000 1.018 3 R CB 0.211 30.584 30.300 0.121 0.000 0.945 3 R HN 0.830 nan 8.270 nan 0.000 0.419 4 S N 5.631 121.394 115.700 0.104 0.000 2.472 4 S HA 0.521 4.987 4.470 -0.008 0.000 0.303 4 S C -0.469 174.190 174.600 0.098 0.000 1.099 4 S CA -0.902 57.361 58.200 0.104 0.000 1.077 4 S CB 0.769 63.993 63.200 0.040 0.000 1.031 4 S HN 0.506 nan 8.310 nan 0.000 0.487 5 I N 3.729 124.386 120.570 0.145 0.000 2.474 5 I HA 0.404 4.569 4.170 -0.008 0.000 0.294 5 I C 0.204 176.368 176.117 0.078 0.000 1.005 5 I CA -0.391 60.964 61.300 0.093 0.000 1.113 5 I CB 1.747 39.810 38.000 0.104 0.000 1.289 5 I HN 0.566 nan 8.210 nan 0.000 0.436 6 T N 7.404 121.984 114.554 0.043 0.000 2.885 6 T HA 0.803 5.148 4.350 -0.008 0.000 0.285 6 T C -0.228 174.488 174.700 0.026 0.000 1.019 6 T CA -0.604 61.517 62.100 0.036 0.000 1.010 6 T CB 2.016 70.895 68.868 0.019 0.000 1.022 6 T HN 0.634 nan 8.240 nan 0.000 0.466 7 M N 1.072 120.686 119.600 0.024 0.000 2.520 7 M HA 0.620 5.095 4.480 -0.008 0.000 0.283 7 M C -1.672 174.618 176.300 -0.017 0.000 1.237 7 M CA -1.024 54.281 55.300 0.007 0.000 0.885 7 M CB 2.149 34.759 32.600 0.017 0.000 1.727 7 M HN 0.300 nan 8.290 nan 0.000 0.468 8 Q N 1.288 121.065 119.800 -0.038 0.000 2.257 8 Q HA 0.612 4.947 4.340 -0.008 0.000 0.262 8 Q C -1.430 174.493 176.000 -0.128 0.000 0.997 8 Q CA -0.846 54.914 55.803 -0.072 0.000 0.873 8 Q CB 2.414 31.117 28.738 -0.059 0.000 1.312 8 Q HN 0.662 nan 8.270 nan 0.000 0.450 9 Q N 1.522 121.196 119.800 -0.210 0.000 2.275 9 Q HA 0.274 4.609 4.340 -0.008 0.000 0.258 9 Q C -1.767 173.996 176.000 -0.395 0.000 0.960 9 Q CA -0.301 55.276 55.803 -0.378 0.000 0.801 9 Q CB 1.569 29.918 28.738 -0.648 0.000 1.302 9 Q HN 0.526 nan 8.270 nan 0.000 0.433 10 R N 3.974 124.303 120.500 -0.285 0.000 2.357 10 R HA 0.527 4.862 4.340 -0.008 0.000 0.296 10 R C -0.509 175.665 176.300 -0.211 0.000 1.052 10 R CA -0.409 55.579 56.100 -0.187 0.000 0.988 10 R CB 0.691 30.946 30.300 -0.074 0.000 1.025 10 R HN 0.732 nan 8.270 nan 0.000 0.469 11 I N 3.683 124.181 120.570 -0.120 0.000 2.396 11 I HA 0.165 4.330 4.170 -0.008 0.000 0.292 11 I C 0.294 176.509 176.117 0.163 0.000 0.999 11 I CA -0.368 60.939 61.300 0.012 0.000 1.310 11 I CB 1.420 39.463 38.000 0.071 0.000 1.404 11 I HN 0.456 nan 8.210 nan 0.000 0.496 12 E N 4.000 124.334 120.200 0.224 0.000 2.232 12 E HA 0.151 4.496 4.350 -0.008 0.000 0.265 12 E C 0.374 177.118 176.600 0.240 0.000 1.001 12 E CA -0.626 55.905 56.400 0.219 0.000 0.870 12 E CB 1.287 31.090 29.700 0.173 0.000 1.175 12 E HN 0.491 nan 8.360 nan 0.000 0.407 13 F N 1.690 121.591 119.950 -0.080 0.000 2.126 13 F HA -0.126 4.395 4.527 -0.010 0.000 0.299 13 F C 1.833 177.585 175.800 -0.080 0.000 1.096 13 F CA 2.374 60.196 58.000 -0.297 0.000 1.255 13 F CB -0.237 38.458 39.000 -0.509 0.000 0.997 13 F HN 0.594 nan 8.300 nan 0.000 0.479 14 G N -0.801 108.055 108.800 0.092 0.000 2.509 14 G HA2 -0.191 3.765 3.960 -0.008 0.000 0.218 14 G HA3 -0.191 3.765 3.960 -0.008 0.000 0.218 14 G C 1.101 175.999 174.900 -0.005 0.000 1.124 14 G CA 0.799 45.901 45.100 0.004 0.000 0.776 14 G HN 0.346 nan 8.290 nan 0.000 0.547 15 D N -0.372 120.072 120.400 0.074 0.000 2.349 15 D HA 0.064 4.699 4.640 -0.008 0.000 0.224 15 D C 0.761 177.113 176.300 0.086 0.000 1.029 15 D CA 0.201 54.268 54.000 0.113 0.000 0.879 15 D CB 0.158 41.118 40.800 0.267 0.000 0.906 15 D HN 0.178 nan 8.370 nan 0.000 0.528 16 C N 1.673 120.978 119.300 0.009 0.000 2.365 16 C HA 0.386 4.841 4.460 -0.008 0.000 0.349 16 C C 0.556 175.481 174.990 -0.108 0.000 1.191 16 C CA -1.073 57.945 59.018 -0.000 0.000 2.114 16 C CB 1.611 29.371 27.740 0.032 0.000 2.367 16 C HN 0.320 nan 8.230 nan 0.000 0.530 17 D N 0.976 121.341 120.400 -0.058 0.000 2.529 17 D HA 0.349 4.984 4.640 -0.008 0.000 0.273 17 D C -2.152 174.068 176.300 -0.133 0.000 1.197 17 D CA -1.564 52.345 54.000 -0.152 0.000 1.070 17 D CB -0.517 40.224 40.800 -0.097 0.000 1.134 17 D HN 0.142 nan 8.370 nan 0.000 0.590 18 P HA 0.041 nan 4.420 nan 0.000 0.222 18 P C 0.852 178.127 177.300 -0.042 0.000 1.147 18 P CA 1.705 64.749 63.100 -0.093 0.000 0.790 18 P CB -0.061 31.586 31.700 -0.088 0.000 0.780 19 A N -0.814 121.994 122.820 -0.021 0.000 2.235 19 A HA 0.384 4.700 4.320 -0.008 0.000 0.208 19 A C 1.704 179.300 177.584 0.020 0.000 1.172 19 A CA 0.774 52.816 52.037 0.009 0.000 0.786 19 A CB -1.327 17.689 19.000 0.027 0.000 0.804 19 A HN 0.244 nan 8.150 nan 0.000 0.479 20 G N -0.573 108.234 108.800 0.012 0.000 2.148 20 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.254 20 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.254 20 G C 0.210 175.142 174.900 0.053 0.000 0.981 20 G CA 0.666 45.789 45.100 0.037 0.000 0.670 20 G HN 1.353 nan 8.290 nan 0.000 0.528 21 I N -3.233 117.375 120.570 0.065 0.000 3.108 21 I HA 0.804 4.969 4.170 -0.008 0.000 0.312 21 I C 0.653 176.844 176.117 0.123 0.000 1.095 21 I CA -1.799 59.558 61.300 0.095 0.000 1.000 21 I CB 1.702 39.765 38.000 0.104 0.000 1.229 21 I HN -0.127 nan 8.210 nan 0.000 0.454 22 V N 2.285 122.284 119.914 0.141 0.000 2.584 22 V HA -0.160 3.955 4.120 -0.008 0.000 0.303 22 V C -0.399 175.769 176.094 0.123 0.000 1.035 22 V CA 0.510 62.862 62.300 0.087 0.000 1.172 22 V CB -0.307 31.470 31.823 -0.077 0.000 0.896 22 V HN 0.706 nan 8.190 nan 0.000 0.486 23 W N 7.624 128.853 121.300 -0.118 0.000 2.368 23 W HA 0.267 4.921 4.660 -0.010 0.000 0.316 23 W C 1.236 177.657 176.519 -0.163 0.000 1.375 23 W CA -1.290 55.986 57.345 -0.114 0.000 1.261 23 W CB -0.039 29.326 29.460 -0.159 0.000 1.298 23 W HN 0.780 nan 8.180 nan 0.000 0.539 24 Y N 6.140 126.212 120.300 -0.380 0.000 2.173 24 Y HA -0.227 4.318 4.550 -0.009 0.000 0.282 24 Y C -0.961 174.709 175.900 -0.383 0.000 1.192 24 Y CA 1.764 59.658 58.100 -0.342 0.000 1.176 24 Y CB -2.142 36.041 38.460 -0.462 0.000 0.969 24 Y HN 0.287 nan 8.280 nan 0.000 0.519 25 P HA -0.124 nan 4.420 nan 0.000 0.221 25 P C 0.870 177.829 177.300 -0.568 0.000 1.145 25 P CA 1.775 64.344 63.100 -0.885 0.000 0.795 25 P CB -0.052 30.881 31.700 -1.278 0.000 0.775 26 N N -1.246 117.032 118.700 -0.703 0.000 2.166 26 N HA -0.172 4.563 4.740 -0.008 0.000 0.186 26 N C 1.647 176.396 175.510 -1.268 0.000 1.019 26 N CA 1.288 53.742 53.050 -0.994 0.000 0.856 26 N CB -0.907 36.944 38.487 -1.060 0.000 0.993 26 N HN 0.267 nan 8.380 nan 0.000 0.426 27 Y N 1.286 121.201 120.300 -0.643 0.000 2.165 27 Y HA -0.133 4.411 4.550 -0.010 0.000 0.286 27 Y C 2.538 178.245 175.900 -0.321 0.000 1.155 27 Y CA 1.122 59.041 58.100 -0.301 0.000 1.164 27 Y CB -0.643 37.782 38.460 -0.059 0.000 0.978 27 Y HN 0.294 nan 8.280 nan 0.000 0.513 28 H N -0.395 118.662 119.070 -0.022 0.000 2.421 28 H HA -0.068 4.484 4.556 -0.007 0.000 0.298 28 H C 2.269 177.527 175.328 -0.117 0.000 1.087 28 H CA 1.270 57.289 56.048 -0.047 0.000 1.330 28 H CB -0.040 29.687 29.762 -0.059 0.000 1.388 28 H HN 0.349 nan 8.280 nan 0.000 0.526 29 R N 0.016 120.411 120.500 -0.175 0.000 2.081 29 R HA -0.149 4.186 4.340 -0.008 0.000 0.235 29 R C 2.278 178.559 176.300 -0.032 0.000 1.131 29 R CA 1.239 57.236 56.100 -0.171 0.000 0.960 29 R CB -0.130 29.948 30.300 -0.371 0.000 0.856 29 R HN 0.382 nan 8.270 nan 0.000 0.436 30 W N 0.964 122.266 121.300 0.004 0.000 2.388 30 W HA -0.039 4.625 4.660 0.007 0.000 0.294 30 W C 2.005 178.488 176.519 -0.060 0.000 1.212 30 W CA 0.403 57.743 57.345 -0.008 0.000 1.271 30 W CB -0.900 28.564 29.460 0.007 0.000 1.126 30 W HN 0.094 nan 8.180 nan 0.000 0.535 31 L N -0.017 121.246 121.223 0.067 0.000 2.046 31 L HA -0.230 4.106 4.340 -0.008 0.000 0.208 31 L C 2.138 178.913 176.870 -0.159 0.000 1.077 31 L CA 1.878 56.569 54.840 -0.249 0.000 0.747 31 L CB -0.928 40.958 42.059 -0.288 0.000 0.896 31 L HN -0.084 nan 8.230 nan 0.000 0.432 32 D N -0.117 120.295 120.400 0.019 0.000 2.144 32 D HA -0.157 4.478 4.640 -0.008 0.000 0.199 32 D C 2.127 178.513 176.300 0.143 0.000 0.984 32 D CA 1.279 55.337 54.000 0.097 0.000 0.834 32 D CB 0.194 41.053 40.800 0.100 0.000 0.955 32 D HN 0.263 nan 8.370 nan 0.000 0.465 33 A N 0.248 123.151 122.820 0.140 0.000 1.929 33 A HA 0.116 4.431 4.320 -0.008 0.000 0.216 33 A C 2.304 179.975 177.584 0.144 0.000 1.176 33 A CA 1.780 53.910 52.037 0.154 0.000 0.628 33 A CB -0.854 18.250 19.000 0.174 0.000 0.816 33 A HN 0.282 nan 8.150 nan 0.000 0.444 34 A N -0.648 122.241 122.820 0.115 0.000 1.969 34 A HA -0.072 4.244 4.320 -0.008 0.000 0.218 34 A C 2.446 180.158 177.584 0.214 0.000 1.169 34 A CA 2.035 54.150 52.037 0.130 0.000 0.635 34 A CB -0.862 18.192 19.000 0.091 0.000 0.810 34 A HN 0.589 nan 8.150 nan 0.000 0.445 35 S N -0.590 115.263 115.700 0.256 0.000 2.356 35 S HA -0.217 4.248 4.470 -0.008 0.000 0.223 35 S C 2.226 177.025 174.600 0.331 0.000 1.032 35 S CA 1.678 60.077 58.200 0.331 0.000 1.005 35 S CB -0.342 63.083 63.200 0.375 0.000 0.867 35 S HN 0.620 nan 8.310 nan 0.000 0.449 36 R N 0.508 121.223 120.500 0.358 0.000 2.090 36 R HA -0.010 4.325 4.340 -0.008 0.000 0.228 36 R C 2.302 178.727 176.300 0.209 0.000 1.110 36 R CA 1.456 57.788 56.100 0.387 0.000 0.973 36 R CB -0.469 30.010 30.300 0.298 0.000 0.869 36 R HN 0.560 nan 8.270 nan 0.000 0.440 37 N N -0.280 118.510 118.700 0.149 0.000 2.149 37 N HA -0.258 4.477 4.740 -0.008 0.000 0.188 37 N C 1.618 177.164 175.510 0.060 0.000 1.019 37 N CA 1.468 54.566 53.050 0.081 0.000 0.857 37 N CB -0.266 38.269 38.487 0.080 0.000 0.997 37 N HN 0.304 nan 8.380 nan 0.000 0.426 38 Y N -0.152 120.105 120.300 -0.070 0.000 2.097 38 Y HA -0.187 4.357 4.550 -0.009 0.000 0.282 38 Y C 1.529 177.313 175.900 -0.195 0.000 1.152 38 Y CA 1.847 59.832 58.100 -0.193 0.000 1.136 38 Y CB -0.595 37.636 38.460 -0.382 0.000 0.975 38 Y HN 0.045 nan 8.280 nan 0.000 0.498 39 F N -0.072 119.967 119.950 0.148 0.000 2.134 39 F HA -0.245 4.278 4.527 -0.007 0.000 0.299 39 F C 2.350 178.047 175.800 -0.171 0.000 1.097 39 F CA 0.978 58.972 58.000 -0.011 0.000 1.264 39 F CB -0.810 38.266 39.000 0.128 0.000 1.001 39 F HN 0.088 nan 8.300 nan 0.000 0.479 40 I N 0.065 120.632 120.570 -0.005 0.000 2.226 40 I HA -0.245 3.920 4.170 -0.008 0.000 0.245 40 I C 2.229 178.290 176.117 -0.093 0.000 1.100 40 I CA 1.400 62.644 61.300 -0.094 0.000 1.374 40 I CB -0.973 36.965 38.000 -0.103 0.000 1.057 40 I HN 0.116 nan 8.210 nan 0.000 0.413 41 K N 0.177 120.512 120.400 -0.108 0.000 2.211 41 K HA -0.079 4.237 4.320 -0.008 0.000 0.203 41 K C 2.089 178.595 176.600 -0.156 0.000 1.050 41 K CA 0.876 57.090 56.287 -0.121 0.000 0.945 41 K CB -0.585 31.846 32.500 -0.115 0.000 0.732 41 K HN 0.358 nan 8.250 nan 0.000 0.451 42 C N -0.008 119.157 119.300 -0.225 0.000 2.522 42 C HA 0.110 4.566 4.460 -0.008 0.000 0.271 42 C C 1.585 176.520 174.990 -0.093 0.000 1.425 42 C CA 0.691 59.585 59.018 -0.206 0.000 1.751 42 C CB -1.007 26.547 27.740 -0.310 0.000 1.775 42 C HN 0.735 nan 8.230 nan 0.000 0.557 43 G N -0.446 108.306 108.800 -0.080 0.000 2.184 43 G HA2 -0.166 3.790 3.960 -0.008 0.000 0.206 43 G HA3 -0.166 3.790 3.960 -0.008 0.000 0.206 43 G C -0.156 174.709 174.900 -0.059 0.000 0.995 43 G CA -0.388 44.679 45.100 -0.055 0.000 0.651 43 G HN 0.347 nan 8.290 nan 0.000 0.511 44 L N 1.837 123.002 121.223 -0.097 0.000 2.436 44 L HA 0.555 4.891 4.340 -0.008 0.000 0.265 44 L C -1.395 175.381 176.870 -0.158 0.000 1.168 44 L CA -1.483 53.255 54.840 -0.170 0.000 0.815 44 L CB 0.275 42.137 42.059 -0.328 0.000 1.109 44 L HN -0.045 nan 8.230 nan 0.000 0.462 45 P HA 0.280 nan 4.420 nan 0.000 0.276 45 P C -2.640 174.535 177.300 -0.209 0.000 1.261 45 P CA -1.456 61.590 63.100 -0.091 0.000 0.800 45 P CB -0.216 31.492 31.700 0.013 0.000 1.066 46 P HA 0.011 nan 4.420 nan 0.000 0.272 46 P C 0.433 177.677 177.300 -0.094 0.000 1.223 46 P CA -0.057 62.870 63.100 -0.289 0.000 0.784 46 P CB 0.332 31.949 31.700 -0.138 0.000 0.923 47 W N 1.005 122.343 121.300 0.065 0.000 2.350 47 W HA -0.128 4.530 4.660 -0.003 0.000 0.289 47 W C 2.549 179.106 176.519 0.064 0.000 1.215 47 W CA 0.118 57.507 57.345 0.072 0.000 1.236 47 W CB -0.658 28.846 29.460 0.074 0.000 1.130 47 W HN 0.416 nan 8.180 nan 0.000 0.541 48 R N 1.052 121.692 120.500 0.233 0.000 2.139 48 R HA -0.257 4.079 4.340 -0.008 0.000 0.243 48 R C 2.219 178.596 176.300 0.128 0.000 1.145 48 R CA 2.101 58.292 56.100 0.152 0.000 0.976 48 R CB -0.374 29.982 30.300 0.095 0.000 0.866 48 R HN 0.345 nan 8.270 nan 0.000 0.449 49 Q N -0.599 119.273 119.800 0.121 0.000 2.165 49 Q HA -0.087 4.248 4.340 -0.008 0.000 0.197 49 Q C 1.800 177.884 176.000 0.139 0.000 0.952 49 Q CA 1.610 57.474 55.803 0.102 0.000 0.848 49 Q CB 0.147 28.925 28.738 0.067 0.000 0.931 49 Q HN 0.442 nan 8.270 nan 0.000 0.470 50 T N -1.512 113.169 114.554 0.212 0.000 2.833 50 T HA -0.115 4.231 4.350 -0.008 0.000 0.269 50 T C 1.830 176.647 174.700 0.194 0.000 1.054 50 T CA 1.160 63.410 62.100 0.251 0.000 1.135 50 T CB -0.672 68.450 68.868 0.424 0.000 0.869 50 T HN 0.147 nan 8.240 nan 0.000 0.466 51 V N 0.862 120.888 119.914 0.188 0.000 2.407 51 V HA -0.103 4.012 4.120 -0.008 0.000 0.248 51 V C 2.657 178.805 176.094 0.090 0.000 1.055 51 V CA 1.603 63.978 62.300 0.126 0.000 1.049 51 V CB -0.472 31.422 31.823 0.118 0.000 0.662 51 V HN 0.493 nan 8.190 nan 0.000 0.455 52 V N -0.037 119.930 119.914 0.088 0.000 2.307 52 V HA -0.232 3.884 4.120 -0.008 0.000 0.245 52 V C 2.401 178.528 176.094 0.055 0.000 1.045 52 V CA 2.413 64.751 62.300 0.063 0.000 1.024 52 V CB -0.569 31.288 31.823 0.058 0.000 0.651 52 V HN 0.728 nan 8.190 nan 0.000 0.449 53 E N 0.881 121.121 120.200 0.066 0.000 2.047 53 E HA -0.199 4.146 4.350 -0.008 0.000 0.191 53 E C 2.126 178.749 176.600 0.040 0.000 0.987 53 E CA 1.564 57.995 56.400 0.053 0.000 0.799 53 E CB 0.058 29.795 29.700 0.062 0.000 0.752 53 E HN 0.675 nan 8.360 nan 0.000 0.449 54 R N -2.253 118.278 120.500 0.052 0.000 2.538 54 R HA 0.296 4.631 4.340 -0.008 0.000 0.372 54 R C 1.004 177.323 176.300 0.032 0.000 0.950 54 R CA 0.497 56.614 56.100 0.027 0.000 1.168 54 R CB 0.813 31.115 30.300 0.003 0.000 1.542 54 R HN 0.231 nan 8.270 nan 0.000 0.536 55 G N 1.859 110.690 108.800 0.052 0.000 2.176 55 G HA2 -0.251 3.705 3.960 -0.008 0.000 0.253 55 G HA3 -0.251 3.705 3.960 -0.008 0.000 0.253 55 G C 0.143 175.077 174.900 0.056 0.000 0.979 55 G CA 0.177 45.305 45.100 0.046 0.000 0.641 55 G HN 0.280 nan 8.290 nan 0.000 0.530 56 I N 2.020 122.644 120.570 0.089 0.000 2.505 56 I HA 0.208 4.373 4.170 -0.008 0.000 0.287 56 I C 1.979 178.129 176.117 0.055 0.000 1.104 56 I CA 0.270 61.628 61.300 0.096 0.000 1.387 56 I CB 1.266 39.385 38.000 0.198 0.000 1.404 56 I HN 0.145 nan 8.210 nan 0.000 0.528 57 V N 3.320 123.200 119.914 -0.056 0.000 3.506 57 V HA 0.550 4.666 4.120 -0.008 0.000 0.263 57 V C 0.832 176.686 176.094 -0.400 0.000 1.203 57 V CA 0.834 63.075 62.300 -0.099 0.000 1.133 57 V CB -0.598 31.184 31.823 -0.067 0.000 0.802 57 V HN 1.003 nan 8.190 nan 0.000 0.459 58 G N 0.577 108.907 108.800 -0.784 0.000 2.332 58 G HA2 0.310 4.265 3.960 -0.008 0.000 0.265 58 G HA3 0.310 4.265 3.960 -0.008 0.000 0.265 58 G C -0.258 174.022 174.900 -1.034 0.000 1.329 58 G CA 0.076 44.153 45.100 -1.706 0.000 0.949 58 G HN 1.059 nan 8.290 nan 0.000 0.476 59 T N 0.120 114.212 114.554 -0.771 0.000 3.327 59 T HA 0.671 5.016 4.350 -0.008 0.000 0.373 59 T C -2.576 171.994 174.700 -0.215 0.000 1.589 59 T CA -1.238 60.587 62.100 -0.458 0.000 1.497 59 T CB 1.394 70.050 68.868 -0.354 0.000 1.032 59 T HN 0.492 nan 8.240 nan 0.000 0.640 60 P HA 0.257 nan 4.420 nan 0.000 0.269 60 P C -0.004 177.218 177.300 -0.130 0.000 1.215 60 P CA -0.621 62.404 63.100 -0.125 0.000 0.780 60 P CB 0.871 32.506 31.700 -0.107 0.000 0.898 61 I N 2.487 123.001 120.570 -0.093 0.000 2.428 61 I HA 0.053 4.219 4.170 -0.008 0.000 0.289 61 I C 1.174 177.232 176.117 -0.099 0.000 1.019 61 I CA -0.307 60.932 61.300 -0.101 0.000 1.351 61 I CB 1.278 39.244 38.000 -0.057 0.000 1.412 61 I HN 0.166 nan 8.210 nan 0.000 0.513 62 V N 2.304 122.150 119.914 -0.114 0.000 3.570 62 V HA 0.404 4.519 4.120 -0.008 0.000 0.257 62 V C 0.434 176.483 176.094 -0.076 0.000 1.272 62 V CA 0.344 62.589 62.300 -0.091 0.000 1.079 62 V CB 0.139 31.907 31.823 -0.091 0.000 0.829 62 V HN 0.669 nan 8.190 nan 0.000 0.454 63 S N -1.384 114.267 115.700 -0.082 0.000 2.547 63 S HA 0.700 5.166 4.470 -0.008 0.000 0.270 63 S C -1.561 173.008 174.600 -0.052 0.000 1.150 63 S CA 0.002 58.165 58.200 -0.062 0.000 0.850 63 S CB 1.744 64.907 63.200 -0.060 0.000 1.118 63 S HN 0.783 nan 8.310 nan 0.000 0.461 64 C N 3.564 122.843 119.300 -0.034 0.000 2.880 64 C HA 0.800 5.255 4.460 -0.008 0.000 0.320 64 C C -1.726 173.259 174.990 -0.007 0.000 1.176 64 C CA -0.512 58.501 59.018 -0.010 0.000 1.390 64 C CB 1.351 29.106 27.740 0.025 0.000 1.846 64 C HN 0.908 nan 8.230 nan 0.000 0.478 65 N N 2.761 121.452 118.700 -0.015 0.000 2.504 65 N HA 0.733 5.468 4.740 -0.008 0.000 0.280 65 N C -0.906 174.567 175.510 -0.062 0.000 1.052 65 N CA 0.081 53.111 53.050 -0.033 0.000 0.887 65 N CB 1.904 40.364 38.487 -0.045 0.000 1.323 65 N HN 1.060 nan 8.380 nan 0.000 0.509 66 A N 1.940 124.707 122.820 -0.088 0.000 2.401 66 A HA 0.788 5.103 4.320 -0.008 0.000 0.310 66 A C -0.733 176.632 177.584 -0.365 0.000 1.075 66 A CA -0.582 51.302 52.037 -0.254 0.000 0.746 66 A CB 1.049 19.892 19.000 -0.261 0.000 1.277 66 A HN 0.702 nan 8.150 nan 0.000 0.425 67 S N 0.200 115.566 115.700 -0.556 0.000 2.538 67 S HA 0.803 5.268 4.470 -0.008 0.000 0.288 67 S C -1.245 172.933 174.600 -0.704 0.000 1.108 67 S CA -0.501 57.429 58.200 -0.449 0.000 0.971 67 S CB 0.821 63.895 63.200 -0.209 0.000 1.041 67 S HN 0.484 nan 8.310 nan 0.000 0.483 68 F N 2.354 122.216 119.950 -0.146 0.000 2.347 68 F HA 0.452 4.973 4.527 -0.009 0.000 0.366 68 F C 1.020 176.753 175.800 -0.112 0.000 1.107 68 F CA -0.903 56.991 58.000 -0.177 0.000 1.058 68 F CB 1.557 40.450 39.000 -0.179 0.000 1.236 68 F HN 0.455 nan 8.300 nan 0.000 0.456 69 V N 1.267 121.184 119.914 0.004 0.000 2.500 69 V HA -0.079 4.036 4.120 -0.008 0.000 0.243 69 V C 0.782 176.894 176.094 0.029 0.000 1.039 69 V CA 0.796 63.097 62.300 0.002 0.000 1.053 69 V CB -0.068 31.733 31.823 -0.036 0.000 0.695 69 V HN 0.917 nan 8.190 nan 0.000 0.463 70 C N -1.417 117.909 119.300 0.044 0.000 3.291 70 C HA 0.737 5.193 4.460 -0.008 0.000 0.316 70 C C 0.304 175.353 174.990 0.098 0.000 1.391 70 C CA -0.256 58.796 59.018 0.058 0.000 1.394 70 C CB 0.991 28.755 27.740 0.040 0.000 1.744 70 C HN 0.442 nan 8.230 nan 0.000 0.461 71 T N 0.088 114.702 114.554 0.100 0.000 2.816 71 T HA 0.747 5.092 4.350 -0.008 0.000 0.282 71 T C -0.008 174.785 174.700 0.155 0.000 0.993 71 T CA 0.342 62.528 62.100 0.143 0.000 0.994 71 T CB 1.159 70.088 68.868 0.102 0.000 1.025 71 T HN 2.377 nan 8.240 nan 0.000 0.529 72 A N 0.424 123.367 122.820 0.204 0.000 2.566 72 A HA 0.833 5.148 4.320 -0.008 0.000 0.292 72 A C -0.268 177.392 177.584 0.126 0.000 1.112 72 A CA -0.787 51.352 52.037 0.170 0.000 0.707 72 A CB 1.803 20.947 19.000 0.241 0.000 1.302 72 A HN 1.057 nan 8.150 nan 0.000 0.409 73 S N -1.413 114.325 115.700 0.063 0.000 2.705 73 S HA 0.669 5.134 4.470 -0.008 0.000 0.280 73 S C -1.163 173.454 174.600 0.028 0.000 1.174 73 S CA -0.518 57.695 58.200 0.021 0.000 0.823 73 S CB 0.587 63.722 63.200 -0.108 0.000 1.162 73 S HN 1.458 nan 8.310 nan 0.000 0.487 74 Y N 1.387 121.736 120.300 0.083 0.000 2.702 74 Y HA 0.315 4.858 4.550 -0.011 0.000 0.336 74 Y C 0.691 176.635 175.900 0.073 0.000 1.235 74 Y CA 0.494 58.650 58.100 0.095 0.000 1.492 74 Y CB -0.041 38.512 38.460 0.154 0.000 1.308 74 Y HN 0.770 nan 8.280 nan 0.000 0.589 75 D N -0.975 119.548 120.400 0.205 0.000 2.384 75 D HA -0.205 4.430 4.640 -0.008 0.000 0.170 75 D C -0.923 175.394 176.300 0.029 0.000 1.010 75 D CA 1.325 55.389 54.000 0.107 0.000 1.035 75 D CB -1.210 39.654 40.800 0.107 0.000 1.093 75 D HN 0.724 nan 8.370 nan 0.000 0.476 76 D N 0.731 121.137 120.400 0.011 0.000 2.382 76 D HA 0.282 4.917 4.640 -0.008 0.000 0.245 76 D C 0.320 176.601 176.300 -0.031 0.000 1.120 76 D CA 0.093 54.089 54.000 -0.007 0.000 0.890 76 D CB 1.272 42.076 40.800 0.006 0.000 1.201 76 D HN -0.126 nan 8.370 nan 0.000 0.433 77 V N 3.911 123.803 119.914 -0.036 0.000 2.347 77 V HA 0.236 4.351 4.120 -0.008 0.000 0.280 77 V C 0.372 176.427 176.094 -0.065 0.000 1.021 77 V CA -0.643 61.618 62.300 -0.064 0.000 0.847 77 V CB 0.807 32.602 31.823 -0.046 0.000 0.990 77 V HN 0.291 nan 8.190 nan 0.000 0.444 78 L N 4.128 125.284 121.223 -0.111 0.000 2.357 78 L HA 0.564 4.900 4.340 -0.008 0.000 0.273 78 L C 0.402 177.232 176.870 -0.067 0.000 1.080 78 L CA -0.147 54.648 54.840 -0.074 0.000 0.803 78 L CB 1.408 43.410 42.059 -0.094 0.000 1.174 78 L HN 0.487 nan 8.230 nan 0.000 0.443 79 T N 3.395 117.934 114.554 -0.026 0.000 2.786 79 T HA 0.579 4.925 4.350 -0.008 0.000 0.283 79 T C -0.214 174.489 174.700 0.005 0.000 0.992 79 T CA -0.286 61.804 62.100 -0.017 0.000 0.954 79 T CB 0.807 69.669 68.868 -0.009 0.000 0.934 79 T HN 0.262 nan 8.240 nan 0.000 0.440 80 I N 2.910 123.487 120.570 0.013 0.000 2.354 80 I HA 0.428 4.593 4.170 -0.008 0.000 0.292 80 I C 0.268 176.418 176.117 0.056 0.000 0.989 80 I CA -0.754 60.574 61.300 0.046 0.000 1.188 80 I CB 1.738 39.776 38.000 0.063 0.000 1.342 80 I HN 0.532 nan 8.210 nan 0.000 0.457 81 E N 4.799 125.033 120.200 0.056 0.000 2.145 81 E HA 0.461 4.806 4.350 -0.008 0.000 0.270 81 E C -1.292 175.332 176.600 0.039 0.000 0.906 81 E CA -0.416 56.009 56.400 0.042 0.000 0.761 81 E CB 1.502 31.211 29.700 0.015 0.000 1.116 81 E HN 0.548 nan 8.360 nan 0.000 0.408 82 T N 3.580 118.155 114.554 0.035 0.000 2.841 82 T HA 0.530 4.875 4.350 -0.008 0.000 0.283 82 T C -0.791 173.801 174.700 -0.180 0.000 1.000 82 T CA -0.598 61.449 62.100 -0.089 0.000 0.977 82 T CB 0.608 69.489 68.868 0.021 0.000 0.979 82 T HN 0.705 nan 8.240 nan 0.000 0.446 83 C N 1.964 121.030 119.300 -0.390 0.000 3.291 83 C HA 0.758 5.213 4.460 -0.008 0.000 0.316 83 C C -1.194 173.443 174.990 -0.587 0.000 1.391 83 C CA -1.183 57.597 59.018 -0.395 0.000 1.394 83 C CB 0.487 28.134 27.740 -0.155 0.000 1.744 83 C HN 0.732 nan 8.230 nan 0.000 0.461 84 I N 2.727 122.976 120.570 -0.535 0.000 2.304 84 I HA 0.291 4.456 4.170 -0.008 0.000 0.291 84 I C 1.068 176.947 176.117 -0.397 0.000 1.018 84 I CA 0.310 61.264 61.300 -0.577 0.000 1.260 84 I CB 1.172 38.678 38.000 -0.823 0.000 1.390 84 I HN 0.970 nan 8.210 nan 0.000 0.475 85 K N 4.981 125.189 120.400 -0.320 0.000 2.137 85 K HA 0.041 4.356 4.320 -0.008 0.000 0.202 85 K C 0.447 176.934 176.600 -0.188 0.000 1.052 85 K CA 1.013 57.176 56.287 -0.207 0.000 0.961 85 K CB 0.707 33.108 32.500 -0.165 0.000 0.741 85 K HN 0.709 nan 8.250 nan 0.000 0.452 86 E N -0.945 119.113 120.200 -0.237 0.000 2.354 86 E HA 0.119 4.464 4.350 -0.008 0.000 0.283 86 E C -1.982 174.552 176.600 -0.110 0.000 0.938 86 E CA -0.678 55.640 56.400 -0.136 0.000 0.777 86 E CB 0.820 30.500 29.700 -0.032 0.000 1.222 86 E HN 0.081 nan 8.360 nan 0.000 0.423 87 W N 4.054 125.438 121.300 0.139 0.000 2.391 87 W HA 0.479 5.134 4.660 -0.009 0.000 0.311 87 W C 0.886 177.489 176.519 0.139 0.000 1.087 87 W CA -0.610 56.844 57.345 0.182 0.000 1.209 87 W CB 1.346 30.897 29.460 0.152 0.000 1.273 87 W HN 0.446 nan 8.180 nan 0.000 0.482 88 R N 1.087 121.819 120.500 0.387 0.000 2.261 88 R HA 0.493 4.828 4.340 -0.008 0.000 0.116 88 R C 1.681 178.115 176.300 0.224 0.000 1.533 88 R CA -0.659 55.584 56.100 0.239 0.000 1.423 88 R CB 0.246 30.643 30.300 0.162 0.000 1.225 88 R HN 0.406 nan 8.270 nan 0.000 0.476 89 R N 0.614 121.219 120.500 0.175 0.000 2.013 89 R HA 0.165 4.501 4.340 -0.008 0.000 0.198 89 R C 1.482 177.884 176.300 0.170 0.000 1.407 89 R CA 0.359 56.543 56.100 0.140 0.000 1.140 89 R CB 0.241 30.594 30.300 0.090 0.000 1.011 89 R HN 0.086 nan 8.270 nan 0.000 0.472 90 K N 0.365 120.855 120.400 0.151 0.000 2.361 90 K HA 0.133 4.448 4.320 -0.008 0.000 0.194 90 K C 0.173 176.908 176.600 0.224 0.000 1.032 90 K CA 0.307 56.697 56.287 0.172 0.000 1.048 90 K CB 1.073 33.636 32.500 0.105 0.000 0.842 90 K HN 0.230 nan 8.250 nan 0.000 0.526 91 S N 0.297 116.116 115.700 0.200 0.000 2.726 91 S HA 0.716 5.181 4.470 -0.008 0.000 0.308 91 S C -0.470 174.303 174.600 0.288 0.000 1.115 91 S CA -0.982 57.295 58.200 0.128 0.000 0.965 91 S CB 0.984 64.177 63.200 -0.011 0.000 1.145 91 S HN 0.174 nan 8.310 nan 0.000 0.532 92 F N -1.984 118.047 119.950 0.135 0.000 2.631 92 F HA 0.788 5.310 4.527 -0.008 0.000 0.308 92 F C -1.692 174.072 175.800 -0.060 0.000 1.097 92 F CA -1.391 56.648 58.000 0.064 0.000 0.952 92 F CB 1.054 40.130 39.000 0.127 0.000 1.307 92 F HN 0.408 nan 8.300 nan 0.000 0.450 93 V N 2.320 122.249 119.914 0.024 0.000 2.370 93 V HA 0.407 4.522 4.120 -0.008 0.000 0.283 93 V C -0.632 175.409 176.094 -0.089 0.000 1.023 93 V CA -0.410 61.840 62.300 -0.083 0.000 0.857 93 V CB 1.213 32.981 31.823 -0.093 0.000 0.985 93 V HN 0.867 nan 8.190 nan 0.000 0.443 94 Q N 4.490 124.224 119.800 -0.110 0.000 2.348 94 Q HA 0.508 4.843 4.340 -0.008 0.000 0.265 94 Q C -0.337 175.416 176.000 -0.411 0.000 0.998 94 Q CA -0.665 54.981 55.803 -0.261 0.000 0.831 94 Q CB 1.445 30.095 28.738 -0.147 0.000 1.251 94 Q HN 0.755 nan 8.270 nan 0.000 0.456 95 R N 3.192 123.415 120.500 -0.462 0.000 2.407 95 R HA 0.352 4.687 4.340 -0.008 0.000 0.303 95 R C -1.199 174.797 176.300 -0.505 0.000 0.981 95 R CA -0.350 55.523 56.100 -0.378 0.000 0.905 95 R CB 0.829 30.991 30.300 -0.229 0.000 1.099 95 R HN 0.659 nan 8.270 nan 0.000 0.459 96 H N 1.770 120.782 119.070 -0.097 0.000 2.609 96 H HA 0.302 4.852 4.556 -0.009 0.000 0.344 96 H C -0.937 174.345 175.328 -0.077 0.000 1.040 96 H CA -0.808 55.195 56.048 -0.075 0.000 1.216 96 H CB 2.263 31.999 29.762 -0.043 0.000 1.529 96 H HN 0.511 nan 8.280 nan 0.000 0.519 97 S N 2.491 118.221 115.700 0.050 0.000 2.498 97 S HA 0.361 4.827 4.470 -0.008 0.000 0.317 97 S C 0.131 174.740 174.600 0.016 0.000 1.090 97 S CA -0.735 57.466 58.200 0.000 0.000 1.089 97 S CB 1.596 64.783 63.200 -0.021 0.000 0.997 97 S HN 0.288 nan 8.310 nan 0.000 0.470 98 V N 3.225 123.136 119.914 -0.005 0.000 2.417 98 V HA 0.646 4.762 4.120 -0.008 0.000 0.291 98 V C -0.016 176.084 176.094 0.009 0.000 1.024 98 V CA -0.337 61.975 62.300 0.020 0.000 0.861 98 V CB 1.457 33.308 31.823 0.048 0.000 0.985 98 V HN 0.895 nan 8.190 nan 0.000 0.436 99 S N 3.805 119.515 115.700 0.018 0.000 2.667 99 S HA 0.936 5.401 4.470 -0.008 0.000 0.292 99 S C -0.696 173.915 174.600 0.018 0.000 1.126 99 S CA -1.075 57.132 58.200 0.013 0.000 0.881 99 S CB 2.490 65.691 63.200 0.002 0.000 1.132 99 S HN 0.921 nan 8.310 nan 0.000 0.492 100 R N -0.728 119.782 120.500 0.017 0.000 2.774 100 R HA 0.784 5.119 4.340 -0.008 0.000 0.272 100 R C -1.473 174.831 176.300 0.007 0.000 1.000 100 R CA -0.594 55.513 56.100 0.013 0.000 0.906 100 R CB 0.265 30.578 30.300 0.022 0.000 1.227 100 R HN 0.427 nan 8.270 nan 0.000 0.468 101 T N 0.927 115.482 114.554 0.001 0.000 2.824 101 T HA 0.384 4.729 4.350 -0.008 0.000 0.280 101 T C -0.326 174.374 174.700 0.000 0.000 0.995 101 T CA -0.533 61.567 62.100 -0.000 0.000 1.009 101 T CB 1.655 70.521 68.868 -0.003 0.000 0.955 101 T HN 0.549 nan 8.240 nan 0.000 0.452 102 T N 3.517 118.071 114.554 0.000 0.000 2.882 102 T HA 0.260 4.606 4.350 -0.008 0.000 0.287 102 T C -1.381 173.318 174.700 -0.002 0.000 1.014 102 T CA -1.696 60.404 62.100 -0.000 0.000 1.049 102 T CB 0.637 69.506 68.868 0.001 0.000 1.001 102 T HN 0.288 nan 8.240 nan 0.000 0.525 103 P HA 0.125 nan 4.420 nan 0.000 0.242 103 P C 1.206 178.505 177.300 -0.002 0.000 1.197 103 P CA 0.292 63.390 63.100 -0.002 0.000 0.765 103 P CB -0.132 31.567 31.700 -0.002 0.000 0.936 104 G N -0.272 108.527 108.800 -0.001 0.000 2.744 104 G HA2 0.148 4.103 3.960 -0.008 0.000 0.211 104 G HA3 0.148 4.103 3.960 -0.008 0.000 0.211 104 G C 1.224 176.123 174.900 -0.001 0.000 1.143 104 G CA 0.476 45.575 45.100 -0.001 0.000 0.788 104 G HN 0.392 nan 8.290 nan 0.000 0.534 105 G N -0.346 108.453 108.800 -0.002 0.000 2.143 105 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.249 105 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.249 105 G C -0.163 174.736 174.900 -0.002 0.000 0.981 105 G CA 0.164 45.262 45.100 -0.002 0.000 0.665 105 G HN 0.437 nan 8.290 nan 0.000 0.528 106 D N 0.317 120.716 120.400 -0.002 0.000 2.225 106 D HA 0.457 5.093 4.640 -0.008 0.000 0.248 106 D C 0.389 176.688 176.300 -0.001 0.000 1.096 106 D CA -0.144 53.855 54.000 -0.001 0.000 0.863 106 D CB 2.025 42.825 40.800 -0.001 0.000 1.156 106 D HN 0.056 nan 8.370 nan 0.000 0.450 107 V N 3.814 123.726 119.914 -0.002 0.000 2.385 107 V HA 0.113 4.228 4.120 -0.008 0.000 0.269 107 V C 0.343 176.436 176.094 -0.001 0.000 1.043 107 V CA -0.481 61.818 62.300 -0.002 0.000 0.906 107 V CB 0.812 32.633 31.823 -0.003 0.000 0.995 107 V HN 0.324 nan 8.190 nan 0.000 0.467 108 Q N 3.717 123.518 119.800 0.002 0.000 2.257 108 Q HA 0.522 4.857 4.340 -0.008 0.000 0.255 108 Q C -0.585 175.416 176.000 0.001 0.000 0.920 108 Q CA -0.890 54.914 55.803 0.002 0.000 0.927 108 Q CB 2.422 31.165 28.738 0.008 0.000 1.229 108 Q HN 0.632 nan 8.270 nan 0.000 0.433 109 L N 3.181 124.400 121.223 -0.007 0.000 2.367 109 L HA 0.053 4.388 4.340 -0.008 0.000 0.275 109 L C 0.032 176.892 176.870 -0.015 0.000 1.129 109 L CA 0.529 55.359 54.840 -0.017 0.000 0.839 109 L CB 0.908 42.949 42.059 -0.030 0.000 1.133 109 L HN 0.627 nan 8.230 nan 0.000 0.453 110 V N 4.680 124.584 119.914 -0.017 0.000 2.627 110 V HA 0.250 4.365 4.120 -0.008 0.000 0.239 110 V C 0.455 176.491 176.094 -0.098 0.000 1.077 110 V CA 1.286 63.580 62.300 -0.010 0.000 1.103 110 V CB 0.023 31.881 31.823 0.059 0.000 0.802 110 V HN 0.919 nan 8.190 nan 0.000 0.482 111 M N -1.094 118.405 119.600 -0.169 0.000 2.682 111 M HA 0.659 5.135 4.480 -0.008 0.000 0.272 111 M C -0.914 175.225 176.300 -0.268 0.000 1.232 111 M CA -0.710 54.394 55.300 -0.327 0.000 0.849 111 M CB 2.045 34.273 32.600 -0.621 0.000 1.695 111 M HN -0.032 nan 8.290 nan 0.000 0.481 112 R N 0.831 121.128 120.500 -0.338 0.000 2.668 112 R HA 0.976 5.311 4.340 -0.008 0.000 0.272 112 R C -2.222 173.935 176.300 -0.238 0.000 1.019 112 R CA -0.399 55.573 56.100 -0.213 0.000 0.894 112 R CB 2.362 32.570 30.300 -0.153 0.000 1.228 112 R HN 1.385 nan 8.270 nan 0.000 0.460 113 A N 2.479 125.235 122.820 -0.107 0.000 2.520 113 A HA 0.457 4.773 4.320 -0.008 0.000 0.298 113 A C -1.915 175.663 177.584 -0.008 0.000 1.051 113 A CA -0.817 51.180 52.037 -0.068 0.000 0.690 113 A CB 1.904 20.894 19.000 -0.017 0.000 1.281 113 A HN 0.673 nan 8.150 nan 0.000 0.402 114 D N 1.984 122.361 120.400 -0.038 0.000 2.414 114 D HA 0.410 5.045 4.640 -0.008 0.000 0.232 114 D C -0.542 175.738 176.300 -0.034 0.000 1.070 114 D CA 0.217 54.181 54.000 -0.062 0.000 0.839 114 D CB 1.409 42.162 40.800 -0.077 0.000 1.079 114 D HN 0.553 nan 8.370 nan 0.000 0.521 115 E N 1.695 121.878 120.200 -0.027 0.000 2.191 115 E HA 0.473 4.819 4.350 -0.008 0.000 0.278 115 E C -0.033 176.499 176.600 -0.114 0.000 0.972 115 E CA -0.669 55.719 56.400 -0.020 0.000 0.804 115 E CB 2.235 31.982 29.700 0.078 0.000 1.110 115 E HN 0.332 nan 8.360 nan 0.000 0.394 116 I N 3.444 123.927 120.570 -0.145 0.000 2.330 116 I HA 0.374 4.539 4.170 -0.008 0.000 0.289 116 I C 0.188 176.102 176.117 -0.338 0.000 1.001 116 I CA -0.378 60.780 61.300 -0.237 0.000 1.193 116 I CB 0.949 38.853 38.000 -0.160 0.000 1.345 116 I HN 0.333 nan 8.210 nan 0.000 0.461 117 R N 4.418 124.510 120.500 -0.680 0.000 2.950 117 R HA 0.867 5.203 4.340 -0.008 0.000 0.253 117 R C -1.217 174.591 176.300 -0.820 0.000 1.168 117 R CA -0.869 54.809 56.100 -0.704 0.000 1.014 117 R CB 2.752 32.630 30.300 -0.704 0.000 1.228 117 R HN 0.467 nan 8.270 nan 0.000 0.487 118 V N -1.767 117.886 119.914 -0.435 0.000 3.087 118 V HA 0.587 4.702 4.120 -0.008 0.000 0.306 118 V C -1.074 174.979 176.094 -0.067 0.000 1.187 118 V CA -1.093 61.133 62.300 -0.122 0.000 0.999 118 V CB 1.716 33.516 31.823 -0.040 0.000 1.049 118 V HN 0.510 nan 8.190 nan 0.000 0.431 119 F N 2.124 122.180 119.950 0.177 0.000 2.412 119 F HA 0.822 5.344 4.527 -0.009 0.000 0.348 119 F C 0.855 176.647 175.800 -0.015 0.000 1.102 119 F CA 1.046 59.081 58.000 0.059 0.000 1.196 119 F CB 1.462 40.529 39.000 0.111 0.000 1.144 119 F HN 1.060 nan 8.300 nan 0.000 0.541 120 A N 4.340 127.198 122.820 0.063 0.000 2.569 120 A HA 0.925 5.241 4.320 -0.008 0.000 0.290 120 A C -1.041 176.544 177.584 0.001 0.000 1.136 120 A CA -0.888 51.161 52.037 0.020 0.000 0.710 120 A CB 1.693 20.670 19.000 -0.039 0.000 1.303 120 A HN 0.700 nan 8.150 nan 0.000 0.413 121 M N 0.772 120.373 119.600 0.003 0.000 2.644 121 M HA 0.398 4.873 4.480 -0.008 0.000 0.304 121 M C -1.159 175.138 176.300 -0.005 0.000 1.215 121 M CA -0.807 54.495 55.300 0.002 0.000 0.871 121 M CB 2.153 34.760 32.600 0.012 0.000 1.740 121 M HN 0.627 nan 8.290 nan 0.000 0.464 122 N N 1.837 120.535 118.700 -0.002 0.000 2.501 122 N HA 0.247 4.982 4.740 -0.008 0.000 0.245 122 N C -1.621 173.890 175.510 0.003 0.000 0.974 122 N CA -0.266 52.783 53.050 -0.002 0.000 0.941 122 N CB 0.950 39.437 38.487 -0.001 0.000 1.122 122 N HN 0.511 nan 8.380 nan 0.000 0.507 123 D N 2.173 122.574 120.400 0.002 0.000 2.494 123 D HA 0.324 4.959 4.640 -0.008 0.000 0.217 123 D C 1.424 177.725 176.300 0.003 0.000 1.153 123 D CA 0.171 54.173 54.000 0.003 0.000 0.954 123 D CB 0.275 41.076 40.800 0.002 0.000 1.034 123 D HN 0.737 nan 8.370 nan 0.000 0.518 124 G N 3.024 111.826 108.800 0.005 0.000 2.536 124 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.280 124 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.280 124 G C 0.798 175.700 174.900 0.003 0.000 1.152 124 G CA -0.085 45.018 45.100 0.004 0.000 0.970 124 G HN 0.468 nan 8.290 nan 0.000 0.549 125 E N 1.089 121.290 120.200 0.002 0.000 2.478 125 E HA 0.110 4.455 4.350 -0.008 0.000 0.194 125 E C 1.070 177.669 176.600 -0.003 0.000 1.045 125 E CA 0.027 56.426 56.400 -0.000 0.000 0.868 125 E CB 0.189 29.889 29.700 -0.000 0.000 0.885 125 E HN 0.343 nan 8.360 nan 0.000 0.505 126 R N 1.500 121.998 120.500 -0.003 0.000 2.207 126 R HA 0.236 4.571 4.340 -0.008 0.000 0.334 126 R C -0.559 175.737 176.300 -0.007 0.000 1.013 126 R CA -0.645 55.452 56.100 -0.005 0.000 0.858 126 R CB 0.987 31.285 30.300 -0.004 0.000 1.094 126 R HN -0.028 nan 8.270 nan 0.000 0.457 127 L N 3.201 124.418 121.223 -0.011 0.000 2.426 127 L HA 0.220 4.555 4.340 -0.008 0.000 0.271 127 L C -0.173 176.690 176.870 -0.012 0.000 1.169 127 L CA 0.509 55.339 54.840 -0.016 0.000 0.836 127 L CB 0.407 42.451 42.059 -0.024 0.000 1.112 127 L HN 0.586 nan 8.230 nan 0.000 0.465 128 R N 4.172 124.667 120.500 -0.008 0.000 2.522 128 R HA 0.759 5.095 4.340 -0.008 0.000 0.283 128 R C -1.439 174.866 176.300 0.009 0.000 1.074 128 R CA -0.087 56.012 56.100 -0.001 0.000 0.925 128 R CB 1.332 31.633 30.300 0.002 0.000 1.205 128 R HN 0.838 nan 8.270 nan 0.000 0.436 129 A N 5.207 128.036 122.820 0.014 0.000 2.351 129 A HA 0.589 4.904 4.320 -0.008 0.000 0.257 129 A C 0.141 177.757 177.584 0.054 0.000 1.087 129 A CA -0.533 51.526 52.037 0.037 0.000 0.798 129 A CB 0.073 19.093 19.000 0.033 0.000 1.033 129 A HN 0.790 nan 8.150 nan 0.000 0.488 130 I N -1.591 119.034 120.570 0.092 0.000 3.002 130 I HA 0.610 4.775 4.170 -0.008 0.000 0.310 130 I C 0.007 176.186 176.117 0.103 0.000 1.087 130 I CA -0.936 60.409 61.300 0.075 0.000 1.017 130 I CB 1.721 39.753 38.000 0.054 0.000 1.226 130 I HN 0.772 nan 8.210 nan 0.000 0.443 131 E N 2.359 122.593 120.200 0.057 0.000 2.413 131 E HA 0.148 4.494 4.350 -0.008 0.000 0.263 131 E C -0.750 175.886 176.600 0.061 0.000 1.015 131 E CA -0.514 55.923 56.400 0.063 0.000 0.916 131 E CB 1.077 30.785 29.700 0.013 0.000 0.947 131 E HN 0.510 nan 8.360 nan 0.000 0.440 132 V N 6.799 126.792 119.914 0.131 0.000 2.509 132 V HA 0.011 4.126 4.120 -0.008 0.000 0.297 132 V C -1.948 174.050 176.094 -0.161 0.000 1.014 132 V CA -0.870 61.492 62.300 0.104 0.000 1.127 132 V CB 0.143 32.130 31.823 0.274 0.000 0.925 132 V HN 0.762 nan 8.190 nan 0.000 0.480 133 P HA 0.112 nan 4.420 nan 0.000 0.263 133 P C 0.631 177.686 177.300 -0.408 0.000 1.195 133 P CA 0.185 62.988 63.100 -0.495 0.000 0.762 133 P CB 0.842 31.968 31.700 -0.957 0.000 0.799 134 A N 4.649 127.286 122.820 -0.305 0.000 1.940 134 A HA -0.233 4.083 4.320 -0.008 0.000 0.219 134 A C 1.776 179.221 177.584 -0.232 0.000 1.176 134 A CA 2.033 53.919 52.037 -0.251 0.000 0.631 134 A CB -1.052 17.840 19.000 -0.179 0.000 0.814 134 A HN 0.627 nan 8.150 nan 0.000 0.446 135 D N -1.456 118.798 120.400 -0.244 0.000 2.178 135 D HA -0.199 4.437 4.640 -0.008 0.000 0.201 135 D C 1.565 177.869 176.300 0.006 0.000 0.980 135 D CA 1.171 55.088 54.000 -0.138 0.000 0.842 135 D CB -0.634 40.084 40.800 -0.137 0.000 0.948 135 D HN 0.489 nan 8.370 nan 0.000 0.472 136 Y N 0.996 121.155 120.300 -0.235 0.000 2.263 136 Y HA 0.101 4.648 4.550 -0.005 0.000 0.292 136 Y C 2.626 178.404 175.900 -0.203 0.000 1.130 136 Y CA -0.513 57.462 58.100 -0.208 0.000 1.179 136 Y CB -0.672 37.547 38.460 -0.401 0.000 0.998 136 Y HN -0.011 nan 8.280 nan 0.000 0.532 137 I N -0.158 120.248 120.570 -0.273 0.000 2.226 137 I HA -0.295 3.870 4.170 -0.008 0.000 0.245 137 I C 2.400 178.406 176.117 -0.185 0.000 1.100 137 I CA 1.736 62.688 61.300 -0.580 0.000 1.374 137 I CB -0.220 37.268 38.000 -0.853 0.000 1.057 137 I HN 0.104 nan 8.210 nan 0.000 0.413 138 E N 1.382 121.512 120.200 -0.116 0.000 2.077 138 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 138 E C 2.173 178.789 176.600 0.027 0.000 0.989 138 E CA 1.305 57.685 56.400 -0.034 0.000 0.800 138 E CB -0.218 29.459 29.700 -0.037 0.000 0.746 138 E HN 0.400 nan 8.360 nan 0.000 0.452 139 L N -0.449 120.806 121.223 0.054 0.000 2.083 139 L HA -0.200 4.135 4.340 -0.008 0.000 0.209 139 L C 2.289 179.200 176.870 0.069 0.000 1.083 139 L CA 0.972 55.847 54.840 0.059 0.000 0.752 139 L CB -0.241 41.860 42.059 0.070 0.000 0.899 139 L HN 0.336 nan 8.230 nan 0.000 0.433 140 C N -1.160 118.235 119.300 0.158 0.000 2.539 140 C HA 0.055 4.511 4.460 -0.008 0.000 0.268 140 C C 1.820 176.958 174.990 0.247 0.000 1.395 140 C CA -0.377 58.781 59.018 0.233 0.000 1.757 140 C CB -0.841 27.265 27.740 0.612 0.000 1.851 140 C HN 0.340 nan 8.230 nan 0.000 0.545 141 S N 0.000 115.817 115.700 0.196 0.000 2.498 141 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 141 S CA 0.000 58.305 58.200 0.176 0.000 1.107 141 S CB 0.000 63.282 63.200 0.136 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517