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 2yw7_1_H DATA FIRST_RESID 12 DATA SEQUENCE KKASDVADLL QKQLSTYNDL HLTLKHVHWN VVGPNFIGVH EMIDPQVELV DATA SEQUENCE RGYADEVAER IATLGKSPKG TPGAIIKDRT WDDYSVERDT VQAHLAALDL DATA SEQUENCE VYNGVIEDTR KSIEKLEDLD LVSQDLLIAH AGELEKFQWF VRAHLE 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.599 176.600 -0.002 0.000 0.988 12 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 12 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 13 K N 1.263 121.662 120.400 -0.002 0.000 2.426 13 K HA 0.294 4.590 4.320 -0.041 0.000 0.193 13 K C 1.847 178.446 176.600 -0.003 0.000 1.028 13 K CA 0.671 56.957 56.287 -0.003 0.000 1.047 13 K CB 0.490 32.989 32.500 -0.002 0.000 0.821 13 K HN 0.400 nan 8.250 nan 0.000 0.513 14 A N 1.491 124.310 122.820 -0.002 0.000 1.834 14 A HA -0.172 4.123 4.320 -0.041 0.000 0.216 14 A C 2.012 179.594 177.584 -0.003 0.000 1.203 14 A CA 1.878 53.914 52.037 -0.002 0.000 0.621 14 A CB -0.780 18.220 19.000 -0.001 0.000 0.841 14 A HN 0.193 nan 8.150 nan 0.000 0.446 15 S N 0.238 115.936 115.700 -0.003 0.000 2.641 15 S HA -0.040 4.406 4.470 -0.041 0.000 0.239 15 S C 0.503 175.099 174.600 -0.006 0.000 0.972 15 S CA 1.112 59.309 58.200 -0.004 0.000 0.954 15 S CB -0.385 62.813 63.200 -0.004 0.000 0.767 15 S HN 0.573 nan 8.310 nan 0.000 0.539 16 D N -0.088 120.309 120.400 -0.005 0.000 2.388 16 D HA 0.125 4.740 4.640 -0.041 0.000 0.208 16 D C 1.601 177.897 176.300 -0.006 0.000 1.035 16 D CA 0.225 54.221 54.000 -0.006 0.000 0.875 16 D CB 0.167 40.964 40.800 -0.005 0.000 0.984 16 D HN 0.229 nan 8.370 nan 0.000 0.508 17 V N 0.710 120.621 119.914 -0.005 0.000 2.685 17 V HA 0.096 4.192 4.120 -0.041 0.000 0.244 17 V C 2.370 178.460 176.094 -0.006 0.000 1.054 17 V CA 1.133 63.430 62.300 -0.005 0.000 1.076 17 V CB -0.253 31.568 31.823 -0.004 0.000 0.725 17 V HN 0.144 nan 8.190 nan 0.000 0.467 18 A N 0.671 123.488 122.820 -0.005 0.000 1.908 18 A HA -0.299 3.997 4.320 -0.041 0.000 0.218 18 A C 1.741 179.319 177.584 -0.010 0.000 1.181 18 A CA 2.334 54.368 52.037 -0.005 0.000 0.627 18 A CB -0.790 18.208 19.000 -0.004 0.000 0.818 18 A HN 0.555 nan 8.150 nan 0.000 0.445 19 D N -0.607 119.786 120.400 -0.012 0.000 2.411 19 D HA -0.040 4.575 4.640 -0.041 0.000 0.226 19 D C 1.492 177.780 176.300 -0.020 0.000 0.988 19 D CA 0.716 54.706 54.000 -0.018 0.000 0.938 19 D CB -0.005 40.784 40.800 -0.018 0.000 0.883 19 D HN 0.515 nan 8.370 nan 0.000 0.525 20 L N -0.963 120.250 121.223 -0.016 0.000 2.515 20 L HA 0.149 4.464 4.340 -0.041 0.000 0.202 20 L C 1.913 178.770 176.870 -0.022 0.000 1.056 20 L CA 0.082 54.912 54.840 -0.016 0.000 0.847 20 L CB -0.115 41.938 42.059 -0.011 0.000 1.131 20 L HN 0.019 nan 8.230 nan 0.000 0.484 21 L N 0.261 121.474 121.223 -0.016 0.000 2.362 21 L HA -0.180 4.135 4.340 -0.041 0.000 0.219 21 L C 2.469 179.327 176.870 -0.020 0.000 1.134 21 L CA 0.837 55.668 54.840 -0.015 0.000 0.807 21 L CB -0.270 41.791 42.059 0.004 0.000 0.927 21 L HN 0.351 nan 8.230 nan 0.000 0.447 22 Q N 1.189 120.977 119.800 -0.019 0.000 1.994 22 Q HA -0.146 4.169 4.340 -0.041 0.000 0.198 22 Q C 1.710 177.689 176.000 -0.035 0.000 0.976 22 Q CA 1.537 57.328 55.803 -0.020 0.000 0.828 22 Q CB 0.061 28.787 28.738 -0.020 0.000 0.894 22 Q HN 0.251 nan 8.270 nan 0.000 0.432 23 K N -0.212 120.163 120.400 -0.040 0.000 2.611 23 K HA -0.091 4.204 4.320 -0.041 0.000 0.193 23 K C 1.116 177.698 176.600 -0.030 0.000 1.026 23 K CA 0.496 56.759 56.287 -0.041 0.000 1.063 23 K CB 0.205 32.678 32.500 -0.045 0.000 0.839 23 K HN 0.161 nan 8.250 nan 0.000 0.505 24 Q N 0.272 120.018 119.800 -0.090 0.000 2.342 24 Q HA 0.140 4.456 4.340 -0.041 0.000 0.261 24 Q C 1.549 177.302 176.000 -0.410 0.000 0.841 24 Q CA 0.079 55.740 55.803 -0.236 0.000 0.969 24 Q CB 0.295 28.924 28.738 -0.181 0.000 1.136 24 Q HN 0.327 nan 8.270 nan 0.000 0.528 25 L N -0.309 120.817 121.223 -0.162 0.000 2.072 25 L HA 0.032 4.347 4.340 -0.041 0.000 0.205 25 L C 2.054 178.923 176.870 -0.001 0.000 1.079 25 L CA 1.807 56.619 54.840 -0.046 0.000 0.752 25 L CB -0.407 41.670 42.059 0.030 0.000 0.906 25 L HN 0.253 nan 8.230 nan 0.000 0.436 26 S N -1.156 114.543 115.700 -0.001 0.000 2.428 26 S HA -0.154 4.291 4.470 -0.041 0.000 0.230 26 S C 1.826 176.511 174.600 0.141 0.000 1.014 26 S CA 1.518 59.748 58.200 0.051 0.000 0.957 26 S CB -0.343 62.861 63.200 0.006 0.000 0.784 26 S HN 0.625 nan 8.310 nan 0.000 0.499 27 T N 0.916 115.541 114.554 0.118 0.000 2.652 27 T HA -0.121 4.204 4.350 -0.041 0.000 0.267 27 T C 1.313 176.060 174.700 0.078 0.000 1.039 27 T CA 1.872 64.074 62.100 0.171 0.000 1.153 27 T CB -0.582 68.254 68.868 -0.053 0.000 0.863 27 T HN 0.644 nan 8.240 nan 0.000 0.428 28 Y N 1.342 121.680 120.300 0.063 0.000 2.224 28 Y HA -0.142 4.387 4.550 -0.036 0.000 0.289 28 Y C 2.677 178.609 175.900 0.054 0.000 1.146 28 Y CA 0.321 58.437 58.100 0.028 0.000 1.182 28 Y CB -0.257 38.236 38.460 0.055 0.000 0.983 28 Y HN 0.181 nan 8.280 nan 0.000 0.524 29 N N 0.165 118.993 118.700 0.212 0.000 2.058 29 N HA -0.199 4.516 4.740 -0.041 0.000 0.191 29 N C 1.541 176.914 175.510 -0.229 0.000 1.037 29 N CA 1.528 54.612 53.050 0.058 0.000 0.848 29 N CB -0.564 37.978 38.487 0.093 0.000 1.021 29 N HN 0.295 nan 8.380 nan 0.000 0.422 30 D N 0.265 120.656 120.400 -0.014 0.000 2.264 30 D HA -0.105 4.510 4.640 -0.041 0.000 0.208 30 D C 1.794 178.034 176.300 -0.099 0.000 0.966 30 D CA 0.219 54.227 54.000 0.012 0.000 0.864 30 D CB 0.141 41.151 40.800 0.350 0.000 0.933 30 D HN 0.102 nan 8.370 nan 0.000 0.499 31 L N 1.247 122.406 121.223 -0.108 0.000 1.988 31 L HA -0.181 4.135 4.340 -0.041 0.000 0.207 31 L C 2.474 179.253 176.870 -0.152 0.000 1.071 31 L CA 2.236 56.979 54.840 -0.161 0.000 0.744 31 L CB -1.374 40.594 42.059 -0.151 0.000 0.893 31 L HN 0.228 nan 8.230 nan 0.000 0.433 32 H N -0.661 118.355 119.070 -0.091 0.000 2.387 32 H HA -0.159 4.382 4.556 -0.025 0.000 0.299 32 H C 2.160 177.400 175.328 -0.148 0.000 1.090 32 H CA 1.759 57.727 56.048 -0.133 0.000 1.332 32 H CB -0.920 28.765 29.762 -0.128 0.000 1.386 32 H HN 0.336 nan 8.280 nan 0.000 0.516 33 L N 0.001 120.782 121.223 -0.737 0.000 2.201 33 L HA -0.134 4.181 4.340 -0.041 0.000 0.212 33 L C 2.020 178.727 176.870 -0.272 0.000 1.105 33 L CA 1.600 56.180 54.840 -0.433 0.000 0.775 33 L CB -0.302 41.490 42.059 -0.444 0.000 0.913 33 L HN 0.451 nan 8.230 nan 0.000 0.440 34 T N -0.443 113.951 114.554 -0.267 0.000 2.896 34 T HA -0.098 4.227 4.350 -0.041 0.000 0.263 34 T C 1.791 176.293 174.700 -0.329 0.000 1.050 34 T CA 0.536 62.455 62.100 -0.301 0.000 1.140 34 T CB 0.046 68.737 68.868 -0.295 0.000 0.877 34 T HN 0.026 nan 8.240 nan 0.000 0.457 35 L N 1.421 122.503 121.223 -0.235 0.000 1.978 35 L HA -0.115 4.200 4.340 -0.041 0.000 0.218 35 L C 2.425 179.103 176.870 -0.319 0.000 1.075 35 L CA 1.844 56.568 54.840 -0.194 0.000 0.767 35 L CB -0.958 41.027 42.059 -0.123 0.000 0.890 35 L HN 0.088 nan 8.230 nan 0.000 0.434 36 K N -1.379 118.759 120.400 -0.437 0.000 2.044 36 K HA -0.245 4.050 4.320 -0.041 0.000 0.210 36 K C 2.247 178.082 176.600 -1.275 0.000 1.049 36 K CA 1.638 57.405 56.287 -0.866 0.000 0.927 36 K CB -0.452 31.545 32.500 -0.838 0.000 0.713 36 K HN 0.460 nan 8.250 nan 0.000 0.443 37 H N -0.416 118.086 119.070 -0.947 0.000 2.289 37 H HA -0.139 4.391 4.556 -0.043 0.000 0.296 37 H C 1.925 177.028 175.328 -0.375 0.000 1.091 37 H CA 2.296 58.001 56.048 -0.572 0.000 1.274 37 H CB -0.538 29.049 29.762 -0.292 0.000 1.364 37 H HN 0.062 nan 8.280 nan 0.000 0.490 38 V N 0.725 120.399 119.914 -0.399 0.000 2.343 38 V HA -0.275 3.820 4.120 -0.041 0.000 0.247 38 V C 2.465 178.282 176.094 -0.463 0.000 1.051 38 V CA 2.547 64.534 62.300 -0.521 0.000 1.036 38 V CB -0.808 30.779 31.823 -0.393 0.000 0.654 38 V HN 0.730 nan 8.190 nan 0.000 0.451 39 H N -1.267 117.519 119.070 -0.474 0.000 2.460 39 H HA -0.194 4.339 4.556 -0.038 0.000 0.297 39 H C 1.673 176.868 175.328 -0.221 0.000 1.103 39 H CA 2.071 57.884 56.048 -0.392 0.000 1.292 39 H CB -0.212 29.253 29.762 -0.494 0.000 1.376 39 H HN 0.666 nan 8.280 nan 0.000 0.531 40 W N 0.329 121.609 121.300 -0.033 0.000 3.290 40 W HA 0.134 4.767 4.660 -0.045 0.000 0.287 40 W C 0.827 177.275 176.519 -0.119 0.000 1.288 40 W CA -0.059 57.264 57.345 -0.036 0.000 1.725 40 W CB -0.539 28.883 29.460 -0.064 0.000 1.103 40 W HN 0.327 nan 8.180 nan 0.000 0.670 41 N N -0.802 117.883 118.700 -0.026 0.000 2.325 41 N HA -0.035 4.680 4.740 -0.041 0.000 0.220 41 N C 0.316 175.805 175.510 -0.035 0.000 1.176 41 N CA 0.082 53.115 53.050 -0.028 0.000 0.861 41 N CB 0.566 39.087 38.487 0.057 0.000 1.230 41 N HN -0.225 nan 8.380 nan 0.000 0.479 42 V N 1.599 121.415 119.914 -0.163 0.000 2.486 42 V HA 0.229 4.324 4.120 -0.041 0.000 0.290 42 V C 0.273 176.316 176.094 -0.085 0.000 0.991 42 V CA -0.663 61.646 62.300 0.015 0.000 1.142 42 V CB -0.798 31.066 31.823 0.069 0.000 0.926 42 V HN 0.007 nan 8.190 nan 0.000 0.472 43 V N 1.857 121.737 119.914 -0.057 0.000 2.962 43 V HA 1.145 5.240 4.120 -0.041 0.000 0.313 43 V C 0.257 176.362 176.094 0.018 0.000 1.099 43 V CA 0.085 62.240 62.300 -0.242 0.000 0.971 43 V CB 1.174 32.849 31.823 -0.246 0.000 1.028 43 V HN 2.205 nan 8.190 nan 0.000 0.430 44 G N 2.849 111.711 108.800 0.103 0.000 2.354 44 G HA2 0.214 4.150 3.960 -0.041 0.000 0.582 44 G HA3 0.214 4.150 3.960 -0.041 0.000 0.582 44 G C -2.449 172.588 174.900 0.228 0.000 1.316 44 G CA 0.039 45.231 45.100 0.154 0.000 0.995 44 G HN 0.697 nan 8.290 nan 0.000 0.573 45 P HA -0.157 nan 4.420 nan 0.000 0.216 45 P C 0.988 178.312 177.300 0.040 0.000 1.151 45 P CA 2.054 65.200 63.100 0.077 0.000 0.953 45 P CB -0.164 31.567 31.700 0.050 0.000 0.789 46 N N -1.401 117.322 118.700 0.038 0.000 2.455 46 N HA 0.101 4.816 4.740 -0.041 0.000 0.258 46 N C 0.874 176.371 175.510 -0.023 0.000 1.158 46 N CA -0.290 52.746 53.050 -0.023 0.000 0.893 46 N CB -0.330 38.158 38.487 0.002 0.000 1.173 46 N HN 0.212 nan 8.380 nan 0.000 0.503 47 F N 0.156 120.062 119.950 -0.073 0.000 2.186 47 F HA 0.007 4.508 4.527 -0.043 0.000 0.299 47 F C 1.539 177.205 175.800 -0.224 0.000 1.090 47 F CA 0.714 58.643 58.000 -0.118 0.000 1.307 47 F CB -0.302 38.621 39.000 -0.129 0.000 1.019 47 F HN -0.077 nan 8.300 nan 0.000 0.489 48 I N 2.044 121.985 120.570 -1.047 0.000 2.423 48 I HA -0.161 3.985 4.170 -0.041 0.000 0.254 48 I C 2.836 178.817 176.117 -0.226 0.000 1.151 48 I CA 1.466 62.313 61.300 -0.755 0.000 1.421 48 I CB -1.410 36.180 38.000 -0.684 0.000 1.079 48 I HN 0.398 nan 8.210 nan 0.000 0.431 49 G N 0.274 108.987 108.800 -0.146 0.000 2.553 49 G HA2 -0.246 3.689 3.960 -0.041 0.000 0.218 49 G HA3 -0.246 3.689 3.960 -0.041 0.000 0.218 49 G C 1.727 176.661 174.900 0.057 0.000 1.195 49 G CA 1.423 46.516 45.100 -0.012 0.000 0.779 49 G HN 0.304 nan 8.290 nan 0.000 0.577 50 V N 0.415 120.378 119.914 0.082 0.000 2.295 50 V HA -0.248 3.848 4.120 -0.041 0.000 0.246 50 V C 2.386 178.561 176.094 0.136 0.000 1.049 50 V CA 2.240 64.611 62.300 0.118 0.000 1.024 50 V CB -1.093 30.807 31.823 0.127 0.000 0.648 50 V HN 0.519 nan 8.190 nan 0.000 0.447 51 H N 0.254 119.279 119.070 -0.076 0.000 2.292 51 H HA -0.243 4.289 4.556 -0.039 0.000 0.292 51 H C 2.460 177.795 175.328 0.011 0.000 1.100 51 H CA 2.074 58.037 56.048 -0.142 0.000 1.238 51 H CB 0.069 29.741 29.762 -0.149 0.000 1.355 51 H HN 0.558 nan 8.280 nan 0.000 0.484 52 E N 0.262 120.543 120.200 0.134 0.000 2.268 52 E HA -0.148 4.177 4.350 -0.041 0.000 0.195 52 E C 2.304 178.927 176.600 0.038 0.000 0.995 52 E CA 1.104 57.548 56.400 0.073 0.000 0.836 52 E CB 0.016 29.741 29.700 0.041 0.000 0.763 52 E HN 0.604 nan 8.360 nan 0.000 0.491 53 M N -1.327 118.307 119.600 0.056 0.000 2.516 53 M HA 0.143 4.598 4.480 -0.041 0.000 0.259 53 M C 1.707 178.080 176.300 0.120 0.000 1.146 53 M CA 0.936 56.255 55.300 0.033 0.000 1.122 53 M CB 0.200 32.818 32.600 0.030 0.000 1.341 53 M HN -0.066 nan 8.290 nan 0.000 0.478 54 I N 1.176 121.816 120.570 0.116 0.000 2.277 54 I HA -0.163 3.982 4.170 -0.041 0.000 0.243 54 I C 1.714 177.804 176.117 -0.045 0.000 1.094 54 I CA 0.917 62.259 61.300 0.069 0.000 1.393 54 I CB -0.563 37.502 38.000 0.108 0.000 1.078 54 I HN 0.268 nan 8.210 nan 0.000 0.417 55 D N 1.419 121.823 120.400 0.006 0.000 2.116 55 D HA -0.167 4.448 4.640 -0.041 0.000 0.193 55 D C -0.524 175.705 176.300 -0.119 0.000 0.998 55 D CA 1.678 55.644 54.000 -0.057 0.000 0.836 55 D CB -1.651 39.147 40.800 -0.003 0.000 0.951 55 D HN 0.316 nan 8.370 nan 0.000 0.449 56 P HA -0.113 nan 4.420 nan 0.000 0.219 56 P C 1.555 178.710 177.300 -0.241 0.000 1.150 56 P CA 1.336 64.343 63.100 -0.155 0.000 0.814 56 P CB 0.189 31.810 31.700 -0.131 0.000 0.787 57 Q N 0.501 120.107 119.800 -0.323 0.000 2.020 57 Q HA -0.075 4.240 4.340 -0.041 0.000 0.198 57 Q C 2.218 177.972 176.000 -0.409 0.000 0.974 57 Q CA 1.365 56.865 55.803 -0.505 0.000 0.829 57 Q CB -1.296 26.855 28.738 -0.980 0.000 0.894 57 Q HN -0.122 nan 8.270 nan 0.000 0.433 58 V N 1.465 121.192 119.914 -0.311 0.000 2.252 58 V HA -0.344 3.751 4.120 -0.041 0.000 0.255 58 V C 2.347 178.272 176.094 -0.282 0.000 1.071 58 V CA 2.418 64.569 62.300 -0.248 0.000 1.050 58 V CB -0.629 31.070 31.823 -0.206 0.000 0.654 58 V HN 0.463 nan 8.190 nan 0.000 0.448 59 E N -0.759 119.282 120.200 -0.265 0.000 2.072 59 E HA -0.126 4.199 4.350 -0.041 0.000 0.190 59 E C 2.171 178.576 176.600 -0.326 0.000 0.982 59 E CA 0.816 57.062 56.400 -0.257 0.000 0.803 59 E CB -0.387 29.198 29.700 -0.191 0.000 0.755 59 E HN 0.465 nan 8.360 nan 0.000 0.453 60 L N 0.927 121.918 121.223 -0.387 0.000 2.017 60 L HA -0.141 4.174 4.340 -0.041 0.000 0.208 60 L C 2.287 178.584 176.870 -0.955 0.000 1.073 60 L CA 1.329 55.834 54.840 -0.558 0.000 0.745 60 L CB -0.518 41.247 42.059 -0.490 0.000 0.894 60 L HN -0.019 nan 8.230 nan 0.000 0.432 61 V N 0.148 119.598 119.914 -0.774 0.000 2.515 61 V HA -0.228 3.867 4.120 -0.041 0.000 0.250 61 V C 2.697 178.505 176.094 -0.475 0.000 1.058 61 V CA 1.436 63.297 62.300 -0.732 0.000 1.064 61 V CB -0.549 31.034 31.823 -0.399 0.000 0.675 61 V HN 0.456 nan 8.190 nan 0.000 0.461 62 R N 0.076 120.345 120.500 -0.385 0.000 2.092 62 R HA -0.088 4.227 4.340 -0.041 0.000 0.231 62 R C 2.383 178.558 176.300 -0.209 0.000 1.119 62 R CA 1.329 57.249 56.100 -0.300 0.000 0.970 62 R CB -0.691 29.402 30.300 -0.344 0.000 0.864 62 R HN 0.575 nan 8.270 nan 0.000 0.440 63 G N -0.482 108.159 108.800 -0.265 0.000 2.498 63 G HA2 -0.219 3.716 3.960 -0.041 0.000 0.219 63 G HA3 -0.219 3.716 3.960 -0.041 0.000 0.219 63 G C 0.750 175.696 174.900 0.078 0.000 1.119 63 G CA 0.530 45.561 45.100 -0.115 0.000 0.766 63 G HN 0.254 nan 8.290 nan 0.000 0.552 64 Y N 0.443 120.563 120.300 -0.299 0.000 2.436 64 Y HA 0.356 4.884 4.550 -0.038 0.000 0.288 64 Y C 2.885 178.738 175.900 -0.078 0.000 1.112 64 Y CA -0.453 57.351 58.100 -0.493 0.000 1.220 64 Y CB -0.938 36.640 38.460 -1.471 0.000 1.073 64 Y HN 0.221 nan 8.280 nan 0.000 0.552 65 A N 0.342 123.265 122.820 0.173 0.000 1.908 65 A HA -0.210 4.085 4.320 -0.041 0.000 0.218 65 A C 1.906 179.610 177.584 0.201 0.000 1.181 65 A CA 2.201 54.415 52.037 0.295 0.000 0.627 65 A CB -0.752 18.367 19.000 0.199 0.000 0.818 65 A HN 0.312 nan 8.150 nan 0.000 0.445 66 D N -0.446 120.029 120.400 0.125 0.000 2.078 66 D HA -0.108 4.507 4.640 -0.041 0.000 0.193 66 D C 2.035 178.413 176.300 0.130 0.000 0.990 66 D CA 1.469 55.528 54.000 0.099 0.000 0.827 66 D CB -0.303 40.530 40.800 0.056 0.000 0.975 66 D HN 0.600 nan 8.370 nan 0.000 0.451 67 E N -0.192 120.110 120.200 0.171 0.000 2.130 67 E HA -0.159 4.166 4.350 -0.041 0.000 0.196 67 E C 1.733 178.438 176.600 0.174 0.000 0.998 67 E CA 1.214 57.719 56.400 0.175 0.000 0.806 67 E CB 0.001 29.842 29.700 0.236 0.000 0.738 67 E HN 0.305 nan 8.360 nan 0.000 0.459 68 V N -2.827 117.235 119.914 0.246 0.000 3.331 68 V HA 0.468 4.563 4.120 -0.041 0.000 0.332 68 V C 0.991 177.164 176.094 0.132 0.000 1.341 68 V CA 0.618 63.037 62.300 0.198 0.000 1.218 68 V CB 0.393 32.381 31.823 0.275 0.000 1.152 68 V HN 0.163 nan 8.190 nan 0.000 0.445 69 A N 0.004 122.893 122.820 0.115 0.000 2.070 69 A HA 0.313 4.608 4.320 -0.041 0.000 0.202 69 A C 1.934 179.553 177.584 0.058 0.000 1.277 69 A CA 0.693 52.778 52.037 0.079 0.000 0.872 69 A CB 0.151 19.199 19.000 0.079 0.000 0.933 69 A HN 0.495 nan 8.150 nan 0.000 0.475 70 E N 0.344 120.580 120.200 0.060 0.000 2.076 70 E HA -0.011 4.314 4.350 -0.041 0.000 0.190 70 E C 1.013 177.634 176.600 0.037 0.000 0.979 70 E CA 0.336 56.762 56.400 0.043 0.000 0.807 70 E CB -0.080 29.645 29.700 0.043 0.000 0.761 70 E HN 0.344 nan 8.360 nan 0.000 0.454 71 R N 0.668 121.193 120.500 0.042 0.000 2.858 71 R HA 0.113 4.429 4.340 -0.041 0.000 0.228 71 R C 1.118 177.434 176.300 0.026 0.000 1.471 71 R CA 0.300 56.418 56.100 0.031 0.000 1.342 71 R CB 0.018 30.335 30.300 0.029 0.000 1.152 71 R HN 0.275 nan 8.270 nan 0.000 0.521 72 I N -1.906 118.680 120.570 0.027 0.000 4.578 72 I HA 0.038 4.183 4.170 -0.041 0.000 0.312 72 I C 1.872 177.999 176.117 0.017 0.000 1.224 72 I CA 0.256 61.568 61.300 0.020 0.000 1.318 72 I CB 0.176 38.189 38.000 0.022 0.000 1.388 72 I HN 0.099 nan 8.210 nan 0.000 0.461 73 A N 1.348 124.179 122.820 0.019 0.000 1.872 73 A HA -0.160 4.135 4.320 -0.041 0.000 0.214 73 A C 2.362 179.954 177.584 0.013 0.000 1.187 73 A CA 2.420 54.467 52.037 0.016 0.000 0.614 73 A CB -1.039 17.972 19.000 0.018 0.000 0.826 73 A HN 0.465 nan 8.150 nan 0.000 0.442 74 T N -0.946 113.617 114.554 0.015 0.000 2.708 74 T HA -0.045 4.280 4.350 -0.041 0.000 0.266 74 T C 1.379 176.085 174.700 0.009 0.000 1.037 74 T CA 1.292 63.399 62.100 0.012 0.000 1.146 74 T CB -0.659 68.217 68.868 0.013 0.000 0.865 74 T HN 0.228 nan 8.240 nan 0.000 0.435 75 L N 2.018 123.247 121.223 0.010 0.000 2.801 75 L HA 0.301 4.616 4.340 -0.041 0.000 0.250 75 L C 1.250 178.123 176.870 0.006 0.000 1.222 75 L CA -0.004 54.840 54.840 0.007 0.000 1.054 75 L CB -1.486 40.577 42.059 0.007 0.000 1.330 75 L HN 0.669 nan 8.230 nan 0.000 0.426 76 G N 0.980 109.784 108.800 0.006 0.000 2.330 76 G HA2 -0.224 3.711 3.960 -0.041 0.000 0.239 76 G HA3 -0.224 3.711 3.960 -0.041 0.000 0.239 76 G C -0.228 174.675 174.900 0.005 0.000 0.818 76 G CA 0.068 45.171 45.100 0.005 0.000 1.189 76 G HN 0.325 nan 8.290 nan 0.000 0.337 77 K N -0.786 119.618 120.400 0.006 0.000 3.255 77 K HA 0.465 4.760 4.320 -0.041 0.000 0.324 77 K C -0.892 175.712 176.600 0.008 0.000 1.085 77 K CA -0.192 56.098 56.287 0.006 0.000 0.804 77 K CB 0.556 33.058 32.500 0.004 0.000 1.480 77 K HN 0.733 nan 8.250 nan 0.000 0.406 78 S N 2.590 118.294 115.700 0.007 0.000 2.733 78 S HA 0.458 4.903 4.470 -0.041 0.000 0.307 78 S C -2.565 172.041 174.600 0.009 0.000 1.127 78 S CA -1.110 57.095 58.200 0.009 0.000 1.097 78 S CB 1.403 64.607 63.200 0.007 0.000 1.003 78 S HN 0.294 nan 8.310 nan 0.000 0.477 79 P HA 0.238 nan 4.420 nan 0.000 0.276 79 P C -1.021 176.289 177.300 0.017 0.000 1.243 79 P CA -0.466 62.644 63.100 0.017 0.000 0.768 79 P CB 0.512 32.228 31.700 0.028 0.000 0.856 80 K N 2.095 122.502 120.400 0.011 0.000 2.250 80 K HA 0.357 4.652 4.320 -0.041 0.000 0.280 80 K C 0.949 177.559 176.600 0.017 0.000 1.098 80 K CA -0.368 55.925 56.287 0.010 0.000 0.916 80 K CB 0.683 33.182 32.500 -0.000 0.000 1.209 80 K HN 0.537 nan 8.250 nan 0.000 0.461 81 G N 2.724 111.540 108.800 0.027 0.000 4.198 81 G HA2 0.079 4.014 3.960 -0.041 0.000 0.282 81 G HA3 0.079 4.014 3.960 -0.041 0.000 0.282 81 G C 0.059 174.981 174.900 0.037 0.000 1.262 81 G CA -0.231 44.893 45.100 0.041 0.000 1.473 81 G HN 0.555 nan 8.290 nan 0.000 0.624 82 T N -2.867 111.701 114.554 0.023 0.000 2.907 82 T HA 0.632 4.957 4.350 -0.041 0.000 0.290 82 T C -1.947 172.759 174.700 0.010 0.000 1.066 82 T CA -1.683 60.428 62.100 0.019 0.000 1.012 82 T CB 2.781 71.656 68.868 0.012 0.000 1.184 82 T HN -0.128 nan 8.240 nan 0.000 0.522 83 P HA -0.036 nan 4.420 nan 0.000 0.211 83 P C 1.889 179.181 177.300 -0.014 0.000 1.181 83 P CA 1.896 64.996 63.100 0.001 0.000 0.929 83 P CB -0.630 31.074 31.700 0.006 0.000 0.789 84 G N 0.162 108.953 108.800 -0.014 0.000 2.505 84 G HA2 -0.302 3.633 3.960 -0.041 0.000 0.220 84 G HA3 -0.302 3.633 3.960 -0.041 0.000 0.220 84 G C 1.371 176.250 174.900 -0.035 0.000 1.145 84 G CA 1.000 46.085 45.100 -0.024 0.000 0.761 84 G HN 0.454 nan 8.290 nan 0.000 0.571 85 A N -0.568 122.236 122.820 -0.026 0.000 2.176 85 A HA 0.480 4.775 4.320 -0.041 0.000 0.214 85 A C 1.635 179.191 177.584 -0.046 0.000 1.327 85 A CA 0.498 52.516 52.037 -0.032 0.000 1.015 85 A CB -0.342 18.648 19.000 -0.017 0.000 0.818 85 A HN 0.447 nan 8.150 nan 0.000 0.500 86 I N -1.864 118.670 120.570 -0.061 0.000 4.317 86 I HA 0.048 4.193 4.170 -0.041 0.000 0.289 86 I C 1.918 177.950 176.117 -0.142 0.000 1.164 86 I CA 0.342 61.590 61.300 -0.087 0.000 1.312 86 I CB -0.044 37.929 38.000 -0.045 0.000 1.569 86 I HN 0.405 nan 8.210 nan 0.000 0.450 87 I N -0.195 120.311 120.570 -0.107 0.000 2.454 87 I HA -0.156 3.989 4.170 -0.041 0.000 0.254 87 I C 2.132 178.168 176.117 -0.135 0.000 1.156 87 I CA 1.517 62.744 61.300 -0.121 0.000 1.433 87 I CB -0.424 37.531 38.000 -0.074 0.000 1.082 87 I HN 0.116 nan 8.210 nan 0.000 0.432 88 K N 1.638 121.970 120.400 -0.114 0.000 1.991 88 K HA -0.104 4.191 4.320 -0.041 0.000 0.207 88 K C 1.236 177.753 176.600 -0.138 0.000 1.045 88 K CA 1.702 57.926 56.287 -0.105 0.000 0.937 88 K CB -0.263 32.192 32.500 -0.076 0.000 0.720 88 K HN 0.551 nan 8.250 nan 0.000 0.438 89 D N 0.558 120.862 120.400 -0.160 0.000 2.395 89 D HA -0.045 4.571 4.640 -0.041 0.000 0.226 89 D C -0.052 176.045 176.300 -0.337 0.000 1.146 89 D CA -0.061 53.825 54.000 -0.190 0.000 0.830 89 D CB -0.054 40.664 40.800 -0.137 0.000 0.958 89 D HN -0.060 nan 8.370 nan 0.000 0.501 90 R N 0.986 121.231 120.500 -0.424 0.000 2.267 90 R HA 0.150 4.465 4.340 -0.041 0.000 0.319 90 R C 0.790 176.683 176.300 -0.679 0.000 1.067 90 R CA 0.171 55.802 56.100 -0.782 0.000 0.936 90 R CB 0.627 30.535 30.300 -0.654 0.000 1.006 90 R HN 0.108 nan 8.270 nan 0.000 0.452 91 T N 0.739 114.778 114.554 -0.859 0.000 3.145 91 T HA 0.144 4.469 4.350 -0.041 0.000 0.255 91 T C -0.068 174.601 174.700 -0.052 0.000 1.039 91 T CA -0.578 61.338 62.100 -0.306 0.000 0.928 91 T CB -0.070 68.751 68.868 -0.079 0.000 1.029 91 T HN 0.658 nan 8.240 nan 0.000 0.554 92 W N -0.286 121.005 121.300 -0.016 0.000 3.429 92 W HA 0.863 5.497 4.660 -0.043 0.000 0.355 92 W C -1.578 174.936 176.519 -0.009 0.000 1.131 92 W CA -1.120 56.219 57.345 -0.010 0.000 1.031 92 W CB 0.133 29.589 29.460 -0.006 0.000 1.534 92 W HN -0.218 nan 8.180 nan 0.000 0.605 93 D N 0.163 120.786 120.400 0.373 0.000 2.340 93 D HA 0.220 4.835 4.640 -0.041 0.000 0.240 93 D C -1.295 175.162 176.300 0.261 0.000 1.001 93 D CA -0.509 53.615 54.000 0.206 0.000 0.888 93 D CB 1.671 42.538 40.800 0.112 0.000 1.310 93 D HN 0.300 nan 8.370 nan 0.000 0.474 94 D N 0.607 121.098 120.400 0.153 0.000 2.458 94 D HA -0.031 4.584 4.640 -0.041 0.000 0.243 94 D C -0.647 175.732 176.300 0.132 0.000 1.146 94 D CA 0.283 54.368 54.000 0.141 0.000 0.877 94 D CB 0.112 40.954 40.800 0.069 0.000 1.176 94 D HN 0.240 nan 8.370 nan 0.000 0.461 95 Y N 2.190 122.502 120.300 0.020 0.000 2.650 95 Y HA 0.054 4.581 4.550 -0.038 0.000 0.331 95 Y C 1.152 177.047 175.900 -0.007 0.000 1.165 95 Y CA 0.408 58.512 58.100 0.007 0.000 1.473 95 Y CB 0.462 38.918 38.460 -0.005 0.000 1.224 95 Y HN 0.348 nan 8.280 nan 0.000 0.533 96 S N 3.416 119.034 115.700 -0.136 0.000 2.650 96 S HA 0.195 4.640 4.470 -0.041 0.000 0.240 96 S C -0.484 174.128 174.600 0.020 0.000 1.007 96 S CA -0.439 57.765 58.200 0.006 0.000 0.984 96 S CB -0.459 62.730 63.200 -0.018 0.000 0.910 96 S HN 0.308 nan 8.310 nan 0.000 0.509 97 V N 3.446 123.311 119.914 -0.081 0.000 2.521 97 V HA 0.233 4.328 4.120 -0.041 0.000 0.286 97 V C 0.750 177.020 176.094 0.294 0.000 1.034 97 V CA -0.081 62.218 62.300 -0.001 0.000 1.045 97 V CB 0.311 31.999 31.823 -0.225 0.000 0.974 97 V HN 0.435 nan 8.190 nan 0.000 0.480 98 E N 3.417 123.705 120.200 0.145 0.000 4.126 98 E HA 0.189 4.514 4.350 -0.041 0.000 0.314 98 E C 0.691 177.421 176.600 0.216 0.000 1.438 98 E CA -0.790 55.726 56.400 0.193 0.000 1.682 98 E CB 0.206 29.972 29.700 0.110 0.000 1.454 98 E HN 0.378 nan 8.360 nan 0.000 0.810 99 R N 2.374 122.963 120.500 0.149 0.000 2.586 99 R HA -0.041 4.274 4.340 -0.041 0.000 0.346 99 R C -1.009 175.356 176.300 0.108 0.000 1.044 99 R CA 0.656 56.832 56.100 0.127 0.000 1.004 99 R CB -1.173 29.163 30.300 0.060 0.000 0.968 99 R HN 0.303 nan 8.270 nan 0.000 0.438 100 D N 0.853 121.359 120.400 0.177 0.000 2.570 100 D HA 0.161 4.776 4.640 -0.041 0.000 0.244 100 D C -0.906 175.477 176.300 0.138 0.000 1.178 100 D CA -0.308 53.725 54.000 0.056 0.000 0.881 100 D CB 2.114 42.831 40.800 -0.138 0.000 1.453 100 D HN 0.343 nan 8.370 nan 0.000 0.447 101 T N 0.205 114.799 114.554 0.067 0.000 2.903 101 T HA 0.095 4.420 4.350 -0.041 0.000 0.314 101 T C 1.779 176.560 174.700 0.135 0.000 1.078 101 T CA -0.221 61.933 62.100 0.090 0.000 1.114 101 T CB 0.524 69.426 68.868 0.056 0.000 0.987 101 T HN 0.150 nan 8.240 nan 0.000 0.548 102 V N 4.015 124.012 119.914 0.140 0.000 2.277 102 V HA -0.252 3.843 4.120 -0.041 0.000 0.253 102 V C 2.743 178.869 176.094 0.053 0.000 1.067 102 V CA 2.257 64.633 62.300 0.127 0.000 1.047 102 V CB -0.973 30.919 31.823 0.116 0.000 0.649 102 V HN 0.805 nan 8.190 nan 0.000 0.447 103 Q N 0.104 119.939 119.800 0.059 0.000 2.062 103 Q HA -0.231 4.084 4.340 -0.041 0.000 0.209 103 Q C 2.264 178.240 176.000 -0.041 0.000 0.996 103 Q CA 2.467 58.310 55.803 0.068 0.000 0.859 103 Q CB -1.088 27.718 28.738 0.114 0.000 0.920 103 Q HN 0.702 nan 8.270 nan 0.000 0.415 104 A N 0.378 123.181 122.820 -0.029 0.000 1.824 104 A HA -0.227 4.069 4.320 -0.041 0.000 0.215 104 A C 1.944 179.462 177.584 -0.110 0.000 1.209 104 A CA 1.586 53.569 52.037 -0.089 0.000 0.614 104 A CB -1.173 17.740 19.000 -0.146 0.000 0.852 104 A HN 0.466 nan 8.150 nan 0.000 0.447 105 H N -0.894 118.184 119.070 0.014 0.000 2.325 105 H HA -0.195 4.337 4.556 -0.039 0.000 0.293 105 H C 2.103 177.435 175.328 0.006 0.000 1.106 105 H CA 2.139 58.241 56.048 0.090 0.000 1.247 105 H CB -0.633 29.196 29.762 0.111 0.000 1.359 105 H HN 0.310 nan 8.280 nan 0.000 0.488 106 L N 0.460 121.662 121.223 -0.035 0.000 2.079 106 L HA -0.159 4.156 4.340 -0.041 0.000 0.210 106 L C 2.681 179.375 176.870 -0.293 0.000 1.081 106 L CA 1.704 56.415 54.840 -0.214 0.000 0.752 106 L CB -0.840 40.987 42.059 -0.387 0.000 0.896 106 L HN 0.251 nan 8.230 nan 0.000 0.433 107 A N -0.916 121.636 122.820 -0.446 0.000 1.832 107 A HA -0.090 4.205 4.320 -0.041 0.000 0.214 107 A C 2.330 179.934 177.584 0.033 0.000 1.200 107 A CA 1.597 53.588 52.037 -0.075 0.000 0.610 107 A CB -1.234 17.829 19.000 0.104 0.000 0.842 107 A HN 0.397 nan 8.150 nan 0.000 0.444 108 A N -1.444 121.382 122.820 0.011 0.000 2.225 108 A HA 0.067 4.363 4.320 -0.041 0.000 0.215 108 A C 1.913 179.592 177.584 0.158 0.000 1.164 108 A CA 1.532 53.574 52.037 0.008 0.000 0.710 108 A CB -0.435 18.479 19.000 -0.144 0.000 0.780 108 A HN 0.554 nan 8.150 nan 0.000 0.473 109 L N -1.217 120.138 121.223 0.221 0.000 2.513 109 L HA 0.109 4.425 4.340 -0.041 0.000 0.222 109 L C 1.698 178.703 176.870 0.225 0.000 1.096 109 L CA 1.402 56.426 54.840 0.307 0.000 0.857 109 L CB 0.018 42.236 42.059 0.265 0.000 1.026 109 L HN 0.356 nan 8.230 nan 0.000 0.469 110 D N -0.437 120.040 120.400 0.128 0.000 2.097 110 D HA -0.185 4.430 4.640 -0.041 0.000 0.197 110 D C 2.099 178.480 176.300 0.135 0.000 0.984 110 D CA 1.662 55.726 54.000 0.107 0.000 0.826 110 D CB 0.008 40.867 40.800 0.098 0.000 0.973 110 D HN 0.345 nan 8.370 nan 0.000 0.460 111 L N -0.134 121.154 121.223 0.108 0.000 1.989 111 L HA -0.168 4.147 4.340 -0.041 0.000 0.211 111 L C 2.775 179.690 176.870 0.076 0.000 1.071 111 L CA 0.863 55.748 54.840 0.074 0.000 0.749 111 L CB -0.799 41.285 42.059 0.042 0.000 0.890 111 L HN -0.031 nan 8.230 nan 0.000 0.431 112 V N -0.951 119.031 119.914 0.113 0.000 2.317 112 V HA -0.354 3.741 4.120 -0.041 0.000 0.251 112 V C 2.299 178.390 176.094 -0.004 0.000 1.065 112 V CA 2.075 64.410 62.300 0.059 0.000 1.049 112 V CB -0.747 31.189 31.823 0.189 0.000 0.651 112 V HN 0.309 nan 8.190 nan 0.000 0.450 113 Y N 0.251 120.562 120.300 0.018 0.000 2.263 113 Y HA -0.165 4.357 4.550 -0.046 0.000 0.292 113 Y C 2.448 178.346 175.900 -0.004 0.000 1.130 113 Y CA 1.897 60.014 58.100 0.029 0.000 1.179 113 Y CB -0.550 37.968 38.460 0.096 0.000 0.998 113 Y HN 0.326 nan 8.280 nan 0.000 0.532 114 N N -0.602 118.174 118.700 0.128 0.000 2.069 114 N HA -0.164 4.551 4.740 -0.041 0.000 0.191 114 N C 2.159 177.669 175.510 0.001 0.000 1.031 114 N CA 1.496 54.578 53.050 0.053 0.000 0.852 114 N CB -0.515 37.996 38.487 0.040 0.000 1.018 114 N HN 0.346 nan 8.380 nan 0.000 0.423 115 G N -0.253 108.524 108.800 -0.037 0.000 2.402 115 G HA2 -0.174 3.761 3.960 -0.041 0.000 0.216 115 G HA3 -0.174 3.761 3.960 -0.041 0.000 0.216 115 G C 1.539 176.359 174.900 -0.133 0.000 1.162 115 G CA 0.779 45.834 45.100 -0.076 0.000 0.777 115 G HN 0.214 nan 8.290 nan 0.000 0.539 116 V N 1.290 121.070 119.914 -0.224 0.000 2.343 116 V HA -0.132 3.963 4.120 -0.041 0.000 0.247 116 V C 2.731 178.774 176.094 -0.083 0.000 1.051 116 V CA 1.522 63.675 62.300 -0.245 0.000 1.036 116 V CB -0.322 31.288 31.823 -0.355 0.000 0.654 116 V HN 0.406 nan 8.190 nan 0.000 0.451 117 I N -0.389 120.161 120.570 -0.035 0.000 2.756 117 I HA -0.183 3.962 4.170 -0.041 0.000 0.262 117 I C 2.374 178.498 176.117 0.011 0.000 1.225 117 I CA 1.123 62.435 61.300 0.020 0.000 1.472 117 I CB -0.283 37.745 38.000 0.047 0.000 1.094 117 I HN 0.387 nan 8.210 nan 0.000 0.454 118 E N 1.025 121.223 120.200 -0.003 0.000 2.051 118 E HA -0.188 4.137 4.350 -0.041 0.000 0.189 118 E C 1.619 178.230 176.600 0.018 0.000 0.979 118 E CA 1.220 57.624 56.400 0.007 0.000 0.803 118 E CB 0.212 29.916 29.700 0.007 0.000 0.761 118 E HN 0.398 nan 8.360 nan 0.000 0.451 119 D N -0.163 120.249 120.400 0.020 0.000 2.084 119 D HA -0.135 4.481 4.640 -0.041 0.000 0.194 119 D C 1.885 178.204 176.300 0.032 0.000 0.990 119 D CA 1.548 55.573 54.000 0.041 0.000 0.826 119 D CB -0.831 40.013 40.800 0.072 0.000 0.971 119 D HN 0.117 nan 8.370 nan 0.000 0.453 120 T N 0.753 115.326 114.554 0.031 0.000 2.918 120 T HA -0.128 4.197 4.350 -0.041 0.000 0.271 120 T C 1.869 176.592 174.700 0.038 0.000 1.104 120 T CA 0.843 62.973 62.100 0.051 0.000 1.114 120 T CB 0.120 69.046 68.868 0.097 0.000 0.855 120 T HN 0.152 nan 8.240 nan 0.000 0.518 121 R N 0.638 121.154 120.500 0.028 0.000 2.052 121 R HA 0.102 4.418 4.340 -0.041 0.000 0.224 121 R C 2.585 178.895 176.300 0.017 0.000 1.149 121 R CA 0.919 57.031 56.100 0.020 0.000 0.962 121 R CB -0.038 30.270 30.300 0.015 0.000 0.856 121 R HN 0.292 nan 8.270 nan 0.000 0.433 122 K N 0.092 120.503 120.400 0.019 0.000 2.009 122 K HA -0.088 4.207 4.320 -0.041 0.000 0.210 122 K C 2.234 178.843 176.600 0.014 0.000 1.049 122 K CA 1.870 58.168 56.287 0.017 0.000 0.929 122 K CB -0.150 32.363 32.500 0.022 0.000 0.714 122 K HN 0.004 nan 8.250 nan 0.000 0.440 123 S N 1.233 116.943 115.700 0.017 0.000 2.359 123 S HA -0.137 4.308 4.470 -0.041 0.000 0.224 123 S C 2.002 176.606 174.600 0.007 0.000 1.035 123 S CA 1.182 59.389 58.200 0.011 0.000 1.018 123 S CB -0.295 62.912 63.200 0.011 0.000 0.876 123 S HN 0.195 nan 8.310 nan 0.000 0.448 124 I N 1.417 121.992 120.570 0.008 0.000 2.151 124 I HA -0.272 3.873 4.170 -0.041 0.000 0.243 124 I C 2.476 178.594 176.117 0.001 0.000 1.080 124 I CA 1.519 62.820 61.300 0.003 0.000 1.339 124 I CB -0.304 37.699 38.000 0.004 0.000 1.039 124 I HN 0.374 nan 8.210 nan 0.000 0.409 125 E N 0.030 120.233 120.200 0.005 0.000 2.208 125 E HA -0.208 4.117 4.350 -0.041 0.000 0.193 125 E C 1.916 178.517 176.600 0.003 0.000 0.988 125 E CA 0.611 57.014 56.400 0.004 0.000 0.828 125 E CB 0.032 29.735 29.700 0.006 0.000 0.763 125 E HN 0.298 nan 8.360 nan 0.000 0.478 126 K N 0.603 121.006 120.400 0.004 0.000 2.487 126 K HA 0.050 4.345 4.320 -0.041 0.000 0.192 126 K C 0.687 177.287 176.600 0.000 0.000 1.027 126 K CA 0.169 56.458 56.287 0.003 0.000 1.054 126 K CB 0.358 32.860 32.500 0.004 0.000 0.824 126 K HN 0.108 nan 8.250 nan 0.000 0.510 127 L N 0.478 121.701 121.223 -0.001 0.000 3.202 127 L HA 0.174 4.489 4.340 -0.041 0.000 0.278 127 L C 0.727 177.594 176.870 -0.004 0.000 1.268 127 L CA -0.249 54.589 54.840 -0.003 0.000 1.034 127 L CB 0.498 42.554 42.059 -0.005 0.000 1.407 127 L HN 0.109 nan 8.230 nan 0.000 0.581 128 E N 1.154 121.352 120.200 -0.003 0.000 1.977 128 E HA -0.176 4.149 4.350 -0.041 0.000 0.201 128 E C 0.282 176.880 176.600 -0.003 0.000 0.976 128 E CA 1.464 57.862 56.400 -0.003 0.000 0.868 128 E CB 0.029 29.728 29.700 -0.001 0.000 0.816 128 E HN 0.433 nan 8.360 nan 0.000 0.522 129 D N 0.446 120.845 120.400 -0.002 0.000 2.848 129 D HA 0.041 4.656 4.640 -0.041 0.000 0.232 129 D C 0.102 176.400 176.300 -0.002 0.000 1.107 129 D CA 0.346 54.345 54.000 -0.002 0.000 1.020 129 D CB 0.134 40.934 40.800 -0.001 0.000 1.148 129 D HN 0.045 nan 8.370 nan 0.000 0.453 130 L N -1.021 120.200 121.223 -0.003 0.000 3.485 130 L HA 0.286 4.601 4.340 -0.041 0.000 0.175 130 L C 0.526 177.393 176.870 -0.004 0.000 1.195 130 L CA -0.101 54.736 54.840 -0.004 0.000 0.874 130 L CB -0.276 41.781 42.059 -0.004 0.000 1.680 130 L HN -0.000 nan 8.230 nan 0.000 0.599 131 D N 0.164 120.561 120.400 -0.006 0.000 2.253 131 D HA 0.323 4.938 4.640 -0.041 0.000 0.249 131 D C 0.030 176.325 176.300 -0.009 0.000 1.049 131 D CA -0.101 53.895 54.000 -0.007 0.000 0.929 131 D CB 1.985 42.781 40.800 -0.008 0.000 1.176 131 D HN 0.000 nan 8.370 nan 0.000 0.437 132 L N 2.523 123.740 121.223 -0.009 0.000 2.749 132 L HA 0.110 4.425 4.340 -0.041 0.000 0.242 132 L C 1.533 178.394 176.870 -0.015 0.000 1.103 132 L CA 0.338 55.172 54.840 -0.010 0.000 0.906 132 L CB -0.071 41.983 42.059 -0.007 0.000 1.228 132 L HN 0.276 nan 8.230 nan 0.000 0.517 133 V N -1.907 117.997 119.914 -0.017 0.000 3.219 133 V HA 0.073 4.168 4.120 -0.041 0.000 0.240 133 V C 2.386 178.460 176.094 -0.034 0.000 1.222 133 V CA 1.118 63.403 62.300 -0.024 0.000 1.181 133 V CB 0.827 32.639 31.823 -0.018 0.000 0.941 133 V HN 0.318 nan 8.190 nan 0.000 0.471 134 S N 0.202 115.886 115.700 -0.027 0.000 2.374 134 S HA -0.367 4.078 4.470 -0.041 0.000 0.227 134 S C 2.047 176.619 174.600 -0.048 0.000 1.037 134 S CA 2.631 60.812 58.200 -0.032 0.000 1.024 134 S CB -0.268 62.922 63.200 -0.016 0.000 0.861 134 S HN 0.650 nan 8.310 nan 0.000 0.456 135 Q N -0.044 119.734 119.800 -0.037 0.000 2.061 135 Q HA -0.191 4.124 4.340 -0.041 0.000 0.204 135 Q C 1.411 177.377 176.000 -0.057 0.000 0.984 135 Q CA 2.212 57.993 55.803 -0.038 0.000 0.846 135 Q CB -0.336 28.388 28.738 -0.024 0.000 0.902 135 Q HN 0.601 nan 8.270 nan 0.000 0.421 136 D N 0.433 120.800 120.400 -0.056 0.000 2.224 136 D HA -0.092 4.524 4.640 -0.041 0.000 0.205 136 D C 1.806 178.041 176.300 -0.109 0.000 0.965 136 D CA 0.565 54.526 54.000 -0.064 0.000 0.852 136 D CB -0.005 40.770 40.800 -0.043 0.000 0.947 136 D HN 0.258 nan 8.370 nan 0.000 0.494 137 L N 0.139 121.282 121.223 -0.134 0.000 2.005 137 L HA -0.130 4.185 4.340 -0.041 0.000 0.207 137 L C 1.973 178.587 176.870 -0.427 0.000 1.072 137 L CA 0.994 55.696 54.840 -0.229 0.000 0.744 137 L CB -0.131 41.826 42.059 -0.170 0.000 0.895 137 L HN 0.088 nan 8.230 nan 0.000 0.433 138 L N 0.085 121.125 121.223 -0.306 0.000 2.042 138 L HA -0.271 4.044 4.340 -0.041 0.000 0.210 138 L C 2.668 179.411 176.870 -0.211 0.000 1.076 138 L CA 1.898 56.574 54.840 -0.274 0.000 0.749 138 L CB -0.842 41.168 42.059 -0.082 0.000 0.893 138 L HN 0.354 nan 8.230 nan 0.000 0.432 139 I N 0.146 120.632 120.570 -0.139 0.000 2.185 139 I HA -0.312 3.833 4.170 -0.041 0.000 0.246 139 I C 2.686 178.756 176.117 -0.079 0.000 1.088 139 I CA 1.566 62.821 61.300 -0.074 0.000 1.347 139 I CB -0.506 37.465 38.000 -0.049 0.000 1.041 139 I HN 0.246 nan 8.210 nan 0.000 0.415 140 A N -0.494 122.226 122.820 -0.167 0.000 1.883 140 A HA -0.281 4.014 4.320 -0.041 0.000 0.217 140 A C 2.187 179.726 177.584 -0.075 0.000 1.186 140 A CA 2.141 54.099 52.037 -0.131 0.000 0.624 140 A CB -1.257 17.625 19.000 -0.196 0.000 0.822 140 A HN 0.611 nan 8.150 nan 0.000 0.444 141 H N -0.720 118.192 119.070 -0.265 0.000 2.321 141 H HA 0.009 4.540 4.556 -0.041 0.000 0.300 141 H C 2.578 177.907 175.328 0.001 0.000 1.087 141 H CA 0.644 56.530 56.048 -0.271 0.000 1.319 141 H CB -0.086 29.513 29.762 -0.273 0.000 1.379 141 H HN 0.561 nan 8.280 nan 0.000 0.501 142 A N 1.218 124.121 122.820 0.138 0.000 1.892 142 A HA -0.209 4.086 4.320 -0.041 0.000 0.218 142 A C 2.691 180.342 177.584 0.112 0.000 1.188 142 A CA 1.822 53.926 52.037 0.112 0.000 0.631 142 A CB -1.463 17.574 19.000 0.062 0.000 0.822 142 A HN 0.528 nan 8.150 nan 0.000 0.447 143 G N -0.608 108.252 108.800 0.100 0.000 2.459 143 G HA2 -0.232 3.704 3.960 -0.041 0.000 0.217 143 G HA3 -0.232 3.704 3.960 -0.041 0.000 0.217 143 G C 1.440 176.465 174.900 0.208 0.000 1.183 143 G CA 1.157 46.338 45.100 0.136 0.000 0.776 143 G HN 0.524 nan 8.290 nan 0.000 0.552 144 E N 0.489 120.821 120.200 0.220 0.000 2.028 144 E HA 0.015 4.340 4.350 -0.041 0.000 0.190 144 E C 2.795 179.595 176.600 0.332 0.000 0.984 144 E CA 0.326 56.902 56.400 0.294 0.000 0.800 144 E CB -0.646 29.279 29.700 0.374 0.000 0.758 144 E HN 0.410 nan 8.360 nan 0.000 0.448 145 L N 1.247 122.671 121.223 0.335 0.000 2.043 145 L HA -0.240 4.075 4.340 -0.041 0.000 0.212 145 L C 2.489 179.594 176.870 0.392 0.000 1.075 145 L CA 1.435 56.508 54.840 0.389 0.000 0.752 145 L CB -0.409 41.828 42.059 0.296 0.000 0.891 145 L HN 0.155 nan 8.230 nan 0.000 0.432 146 E N 0.008 120.349 120.200 0.235 0.000 2.058 146 E HA -0.270 4.055 4.350 -0.041 0.000 0.194 146 E C 2.213 178.879 176.600 0.110 0.000 0.997 146 E CA 1.406 57.847 56.400 0.068 0.000 0.801 146 E CB -0.018 29.638 29.700 -0.074 0.000 0.746 146 E HN 0.416 nan 8.360 nan 0.000 0.450 147 K N -0.070 120.562 120.400 0.388 0.000 2.113 147 K HA -0.197 4.098 4.320 -0.041 0.000 0.208 147 K C 1.996 178.973 176.600 0.627 0.000 1.047 147 K CA 1.288 58.040 56.287 0.775 0.000 0.928 147 K CB -0.267 32.567 32.500 0.556 0.000 0.716 147 K HN 0.093 nan 8.250 nan 0.000 0.446 148 F N 2.300 122.394 119.950 0.240 0.000 2.113 148 F HA -0.196 4.312 4.527 -0.031 0.000 0.297 148 F C 2.525 178.341 175.800 0.026 0.000 1.103 148 F CA 1.466 59.507 58.000 0.068 0.000 1.248 148 F CB -0.343 38.601 39.000 -0.093 0.000 0.999 148 F HN 0.052 nan 8.300 nan 0.000 0.475 149 Q N -0.213 119.565 119.800 -0.035 0.000 2.045 149 Q HA -0.273 4.042 4.340 -0.041 0.000 0.206 149 Q C 2.307 178.281 176.000 -0.044 0.000 0.991 149 Q CA 2.271 57.977 55.803 -0.162 0.000 0.851 149 Q CB -0.575 28.133 28.738 -0.050 0.000 0.911 149 Q HN 0.519 nan 8.270 nan 0.000 0.418 150 W N -0.100 121.187 121.300 -0.021 0.000 2.286 150 W HA -0.324 4.309 4.660 -0.045 0.000 0.341 150 W C 2.102 178.590 176.519 -0.051 0.000 1.359 150 W CA 1.434 58.771 57.345 -0.013 0.000 1.269 150 W CB -1.462 28.022 29.460 0.040 0.000 1.123 150 W HN 0.269 nan 8.180 nan 0.000 0.467 151 F N 0.356 120.369 119.950 0.105 0.000 2.120 151 F HA -0.259 4.248 4.527 -0.033 0.000 0.300 151 F C 2.272 177.949 175.800 -0.205 0.000 1.095 151 F CA 2.193 60.151 58.000 -0.069 0.000 1.249 151 F CB -0.831 38.109 39.000 -0.099 0.000 0.995 151 F HN -0.352 nan 8.300 nan 0.000 0.480 152 V N -0.150 119.659 119.914 -0.175 0.000 2.453 152 V HA -0.236 3.859 4.120 -0.041 0.000 0.247 152 V C 2.222 178.272 176.094 -0.074 0.000 1.048 152 V CA 1.785 63.917 62.300 -0.280 0.000 1.049 152 V CB -0.659 30.807 31.823 -0.595 0.000 0.672 152 V HN 0.225 nan 8.190 nan 0.000 0.457 153 R N 0.742 121.221 120.500 -0.036 0.000 2.237 153 R HA 0.063 4.378 4.340 -0.041 0.000 0.219 153 R C 1.765 178.085 176.300 0.033 0.000 1.080 153 R CA 0.865 56.981 56.100 0.026 0.000 0.995 153 R CB -0.398 29.912 30.300 0.016 0.000 0.875 153 R HN 0.473 nan 8.270 nan 0.000 0.462 154 A N 1.478 124.298 122.820 -0.001 0.000 2.190 154 A HA -0.120 4.175 4.320 -0.041 0.000 0.226 154 A C 0.493 178.101 177.584 0.040 0.000 1.402 154 A CA 0.172 52.188 52.037 -0.035 0.000 1.288 154 A CB -1.241 17.665 19.000 -0.155 0.000 0.833 154 A HN 0.432 nan 8.150 nan 0.000 0.564 155 H N -0.007 119.042 119.070 -0.034 0.000 2.989 155 H HA 0.388 4.920 4.556 -0.041 0.000 0.284 155 H C -0.724 174.598 175.328 -0.011 0.000 1.440 155 H CA -0.314 55.727 56.048 -0.013 0.000 1.209 155 H CB -0.254 29.505 29.762 -0.005 0.000 1.453 155 H HN 0.383 nan 8.280 nan 0.000 0.550 156 L N 2.718 123.935 121.223 -0.009 0.000 2.784 156 L HA 0.327 4.642 4.340 -0.041 0.000 0.241 156 L C -0.573 176.285 176.870 -0.021 0.000 1.352 156 L CA -0.127 54.669 54.840 -0.073 0.000 0.911 156 L CB 0.616 42.631 42.059 -0.073 0.000 1.227 156 L HN 0.418 nan 8.230 nan 0.000 0.501 157 E N 0.000 120.214 120.200 0.024 0.000 2.725 157 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 157 E CA 0.000 56.422 56.400 0.036 0.000 0.976 157 E CB 0.000 29.734 29.700 0.057 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440