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 3e15_1_C DATA FIRST_RESID 2 DATA SEQUENCE DCQALAKSLE QXNHLHNVKY LEAKDLTDFN QKSAYYICHQ IAEKQLSKEG DATA SEQUENCE GHVVIGLSGG KTPIDVYKNI ALVKDIKIDT SKLIFFIIDE RYKRDDHKFS DATA SEQUENCE NYNNIKFLFE SLKINEKEQL YRPDTSKNIV ECVRDYNEKI KNXVKKYTKV DATA SEQUENCE DIAILGXGSD FHIASLFPNI FFNIYXNNYQ NSYIYDESSI KVANXXXTSD DATA SEQUENCE NDNLDLLKEY VYFTTTNNFD VRKRITVSLD LLGNASSKIF LLNSTDKLDL DATA SEQUENCE WKNXLLKSYV DVNYCLYPAV YLIDSXNTTV VTCGYTNYPQ XLEDIYV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.236 176.300 -0.106 0.000 2.045 2 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 2 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 3 C N 2.300 121.571 119.300 -0.049 0.000 2.437 3 C HA -0.048 4.410 4.460 -0.003 0.000 0.283 3 C C 2.359 177.300 174.990 -0.082 0.000 1.424 3 C CA 0.846 59.834 59.018 -0.051 0.000 1.782 3 C CB -0.738 27.108 27.740 0.176 0.000 1.833 3 C HN 0.674 nan 8.230 nan 0.000 0.532 4 Q N 1.197 120.967 119.800 -0.051 0.000 2.049 4 Q HA -0.123 4.215 4.340 -0.003 0.000 0.198 4 Q C 2.311 178.260 176.000 -0.086 0.000 0.971 4 Q CA 1.919 57.698 55.803 -0.040 0.000 0.833 4 Q CB -0.234 28.494 28.738 -0.017 0.000 0.896 4 Q HN 0.600 nan 8.270 nan 0.000 0.434 5 A N 0.966 123.718 122.820 -0.112 0.000 1.929 5 A HA -0.049 4.270 4.320 -0.003 0.000 0.216 5 A C 2.150 179.619 177.584 -0.192 0.000 1.176 5 A CA 0.814 52.780 52.037 -0.118 0.000 0.628 5 A CB -0.494 18.448 19.000 -0.096 0.000 0.816 5 A HN 0.410 nan 8.150 nan 0.000 0.444 6 L N -0.729 120.284 121.223 -0.349 0.000 2.056 6 L HA -0.152 4.187 4.340 -0.003 0.000 0.207 6 L C 3.101 179.688 176.870 -0.472 0.000 1.078 6 L CA 0.954 55.435 54.840 -0.599 0.000 0.749 6 L CB -0.672 40.609 42.059 -1.296 0.000 0.901 6 L HN 0.407 nan 8.230 nan 0.000 0.433 7 A N 0.916 123.535 122.820 -0.334 0.000 1.892 7 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 7 A C 2.400 179.964 177.584 -0.032 0.000 1.188 7 A CA 2.489 54.499 52.037 -0.045 0.000 0.631 7 A CB -0.601 18.412 19.000 0.021 0.000 0.822 7 A HN 0.453 nan 8.150 nan 0.000 0.447 8 K N 0.299 120.665 120.400 -0.057 0.000 2.026 8 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 8 K C 2.223 178.804 176.600 -0.031 0.000 1.048 8 K CA 2.153 58.421 56.287 -0.032 0.000 0.929 8 K CB -0.370 32.109 32.500 -0.034 0.000 0.713 8 K HN 0.552 nan 8.250 nan 0.000 0.439 9 S N 1.401 117.063 115.700 -0.063 0.000 2.370 9 S HA -0.176 4.292 4.470 -0.003 0.000 0.226 9 S C 2.109 176.685 174.600 -0.040 0.000 1.033 9 S CA 1.383 59.549 58.200 -0.057 0.000 1.011 9 S CB -0.783 62.364 63.200 -0.089 0.000 0.852 9 S HN 0.390 nan 8.310 nan 0.000 0.457 10 L N 2.062 123.274 121.223 -0.017 0.000 2.079 10 L HA -0.113 4.225 4.340 -0.003 0.000 0.210 10 L C 2.827 179.713 176.870 0.028 0.000 1.081 10 L CA 2.028 56.877 54.840 0.015 0.000 0.752 10 L CB -0.775 41.353 42.059 0.117 0.000 0.896 10 L HN 0.693 nan 8.230 nan 0.000 0.433 11 E N -0.513 119.708 120.200 0.034 0.000 2.465 11 E HA 0.031 4.379 4.350 -0.003 0.000 0.191 11 E C 0.400 177.029 176.600 0.048 0.000 1.053 11 E CA -0.139 56.291 56.400 0.050 0.000 0.869 11 E CB 0.359 30.086 29.700 0.045 0.000 0.977 11 E HN 0.557 nan 8.360 nan 0.000 0.483 15 H N 1.046 120.204 119.070 0.147 0.000 2.489 15 H HA 0.582 5.136 4.556 -0.003 0.000 0.343 15 H C -0.867 174.563 175.328 0.170 0.000 1.086 15 H CA -0.625 55.514 56.048 0.151 0.000 1.198 15 H CB 2.812 32.621 29.762 0.079 0.000 1.490 15 H HN 0.348 nan 8.280 nan 0.000 0.504 16 L N 2.725 124.141 121.223 0.322 0.000 2.516 16 L HA 0.157 4.496 4.340 -0.003 0.000 0.267 16 L C -0.151 176.841 176.870 0.203 0.000 0.957 16 L CA -0.173 54.813 54.840 0.243 0.000 0.860 16 L CB 0.793 42.990 42.059 0.229 0.000 1.265 16 L HN 0.888 nan 8.230 nan 0.000 0.403 17 H N 4.133 123.147 119.070 -0.093 0.000 2.626 17 H HA -0.211 4.343 4.556 -0.003 0.000 0.317 17 H C 0.918 176.201 175.328 -0.075 0.000 1.140 17 H CA 1.235 57.132 56.048 -0.253 0.000 1.134 17 H CB -0.794 28.474 29.762 -0.822 0.000 1.486 17 H HN 0.899 nan 8.280 nan 0.000 0.417 18 N N -1.737 116.946 118.700 -0.028 0.000 2.984 18 N HA -0.167 4.572 4.740 -0.003 0.000 0.227 18 N C -1.095 174.450 175.510 0.058 0.000 0.903 18 N CA 1.145 54.191 53.050 -0.006 0.000 0.995 18 N CB -0.928 37.508 38.487 -0.086 0.000 1.065 18 N HN 0.258 nan 8.380 nan 0.000 0.585 19 V N 0.959 120.928 119.914 0.092 0.000 2.628 19 V HA 0.455 4.574 4.120 -0.003 0.000 0.306 19 V C 0.387 176.388 176.094 -0.155 0.000 1.045 19 V CA -0.818 61.472 62.300 -0.016 0.000 0.905 19 V CB 2.066 33.897 31.823 0.013 0.000 0.997 19 V HN -0.002 nan 8.190 nan 0.000 0.436 20 K N 3.047 123.251 120.400 -0.326 0.000 2.159 20 K HA 0.599 4.917 4.320 -0.003 0.000 0.266 20 K C -1.675 174.636 176.600 -0.482 0.000 0.975 20 K CA -0.485 55.553 56.287 -0.415 0.000 0.865 20 K CB 1.521 33.770 32.500 -0.418 0.000 1.087 20 K HN 0.568 nan 8.250 nan 0.000 0.446 21 Y N 1.934 122.160 120.300 -0.124 0.000 2.341 21 Y HA 0.337 4.886 4.550 -0.003 0.000 0.338 21 Y C -0.530 175.305 175.900 -0.108 0.000 0.965 21 Y CA -1.075 56.986 58.100 -0.065 0.000 1.108 21 Y CB 1.431 39.916 38.460 0.043 0.000 1.180 21 Y HN 0.335 nan 8.280 nan 0.000 0.458 22 L N 4.006 125.213 121.223 -0.027 0.000 2.319 22 L HA 0.477 4.816 4.340 -0.003 0.000 0.281 22 L C -0.620 176.239 176.870 -0.019 0.000 1.005 22 L CA -0.619 54.161 54.840 -0.101 0.000 0.828 22 L CB 1.336 43.218 42.059 -0.295 0.000 1.227 22 L HN 0.666 nan 8.230 nan 0.000 0.415 23 E N 3.740 123.949 120.200 0.015 0.000 2.174 23 E HA 0.705 5.053 4.350 -0.003 0.000 0.282 23 E C -1.002 175.617 176.600 0.031 0.000 0.992 23 E CA -0.605 55.826 56.400 0.052 0.000 0.803 23 E CB 1.302 31.045 29.700 0.072 0.000 1.090 23 E HN 0.814 nan 8.360 nan 0.000 0.396 24 A N 4.180 127.042 122.820 0.070 0.000 2.306 24 A HA 0.308 4.627 4.320 -0.003 0.000 0.330 24 A C 0.368 177.990 177.584 0.063 0.000 1.146 24 A CA -0.509 51.573 52.037 0.074 0.000 0.827 24 A CB 1.028 20.133 19.000 0.176 0.000 1.178 24 A HN 0.824 nan 8.150 nan 0.000 0.490 25 K N -0.164 120.260 120.400 0.041 0.000 2.243 25 K HA 0.068 4.386 4.320 -0.003 0.000 0.201 25 K C -0.494 176.118 176.600 0.019 0.000 1.051 25 K CA 1.491 57.793 56.287 0.024 0.000 0.970 25 K CB 0.048 32.555 32.500 0.012 0.000 0.755 25 K HN 0.944 nan 8.250 nan 0.000 0.465 26 D N -2.922 117.497 120.400 0.032 0.000 2.738 26 D HA 0.043 4.681 4.640 -0.003 0.000 0.308 26 D C 0.353 176.680 176.300 0.044 0.000 1.311 26 D CA -0.753 53.255 54.000 0.014 0.000 0.799 26 D CB 0.151 40.953 40.800 0.004 0.000 1.332 26 D HN -0.241 nan 8.370 nan 0.000 0.441 27 L N -0.570 120.658 121.223 0.008 0.000 2.141 27 L HA -0.059 4.279 4.340 -0.003 0.000 0.209 27 L C 1.942 178.868 176.870 0.093 0.000 1.094 27 L CA 1.686 56.537 54.840 0.018 0.000 0.763 27 L CB -0.637 41.393 42.059 -0.049 0.000 0.908 27 L HN 0.562 nan 8.230 nan 0.000 0.437 28 T N -1.309 113.280 114.554 0.059 0.000 2.770 28 T HA -0.201 4.148 4.350 -0.003 0.000 0.263 28 T C 1.505 176.249 174.700 0.073 0.000 1.039 28 T CA 1.591 63.727 62.100 0.059 0.000 1.142 28 T CB -0.211 68.674 68.868 0.029 0.000 0.868 28 T HN 0.304 nan 8.240 nan 0.000 0.435 29 D N 0.290 120.729 120.400 0.065 0.000 2.144 29 D HA -0.090 4.548 4.640 -0.003 0.000 0.199 29 D C 1.707 178.052 176.300 0.074 0.000 0.984 29 D CA 0.666 54.695 54.000 0.048 0.000 0.834 29 D CB -0.291 40.527 40.800 0.030 0.000 0.955 29 D HN 0.339 nan 8.370 nan 0.000 0.465 30 F N 0.931 120.870 119.950 -0.019 0.000 2.095 30 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 30 F C 1.987 177.789 175.800 0.004 0.000 1.104 30 F CA 1.478 59.468 58.000 -0.017 0.000 1.232 30 F CB -0.282 38.698 39.000 -0.034 0.000 0.987 30 F HN -0.050 nan 8.300 nan 0.000 0.475 31 N N 0.327 119.151 118.700 0.207 0.000 2.142 31 N HA -0.165 4.573 4.740 -0.003 0.000 0.186 31 N C 1.791 177.318 175.510 0.029 0.000 1.023 31 N CA 1.557 54.676 53.050 0.114 0.000 0.852 31 N CB -0.555 38.015 38.487 0.138 0.000 0.998 31 N HN 0.533 nan 8.380 nan 0.000 0.424 32 Q N 0.710 120.532 119.800 0.037 0.000 2.049 32 Q HA -0.000 4.338 4.340 -0.003 0.000 0.198 32 Q C 1.977 178.005 176.000 0.047 0.000 0.971 32 Q CA 1.046 56.877 55.803 0.047 0.000 0.833 32 Q CB -0.020 28.737 28.738 0.031 0.000 0.896 32 Q HN 0.273 nan 8.270 nan 0.000 0.434 33 K N 0.217 120.604 120.400 -0.022 0.000 2.063 33 K HA -0.123 4.196 4.320 -0.003 0.000 0.208 33 K C 2.321 178.926 176.600 0.008 0.000 1.048 33 K CA 1.463 57.733 56.287 -0.029 0.000 0.928 33 K CB 0.022 32.460 32.500 -0.104 0.000 0.713 33 K HN 0.023 nan 8.250 nan 0.000 0.442 34 S N 0.391 116.001 115.700 -0.149 0.000 2.359 34 S HA -0.192 4.276 4.470 -0.003 0.000 0.224 34 S C 2.004 176.644 174.600 0.066 0.000 1.035 34 S CA 1.398 59.528 58.200 -0.118 0.000 1.018 34 S CB -0.251 62.735 63.200 -0.357 0.000 0.876 34 S HN 0.485 nan 8.310 nan 0.000 0.448 35 A N 0.108 122.975 122.820 0.079 0.000 1.929 35 A HA -0.051 4.268 4.320 -0.003 0.000 0.216 35 A C 1.927 179.610 177.584 0.165 0.000 1.176 35 A CA 1.268 53.379 52.037 0.123 0.000 0.628 35 A CB -0.896 18.179 19.000 0.125 0.000 0.816 35 A HN 0.561 nan 8.150 nan 0.000 0.444 36 Y N -1.248 119.108 120.300 0.093 0.000 2.128 36 Y HA -0.298 4.250 4.550 -0.003 0.000 0.284 36 Y C 2.294 178.320 175.900 0.211 0.000 1.154 36 Y CA 2.380 60.571 58.100 0.152 0.000 1.149 36 Y CB -0.527 37.986 38.460 0.089 0.000 0.976 36 Y HN 0.446 nan 8.280 nan 0.000 0.505 37 Y N 0.282 120.689 120.300 0.180 0.000 2.181 37 Y HA -0.252 4.297 4.550 -0.003 0.000 0.288 37 Y C 2.106 178.030 175.900 0.039 0.000 1.146 37 Y CA 1.785 59.937 58.100 0.087 0.000 1.164 37 Y CB -0.722 37.765 38.460 0.046 0.000 0.982 37 Y HN 0.187 nan 8.280 nan 0.000 0.515 38 I N -1.259 119.269 120.570 -0.070 0.000 2.202 38 I HA -0.362 3.807 4.170 -0.003 0.000 0.242 38 I C 2.547 178.586 176.117 -0.131 0.000 1.091 38 I CA 1.278 62.484 61.300 -0.157 0.000 1.368 38 I CB -0.651 37.341 38.000 -0.014 0.000 1.058 38 I HN 0.266 nan 8.210 nan 0.000 0.410 39 C N -0.193 119.063 119.300 -0.074 0.000 2.429 39 C HA -0.183 4.275 4.460 -0.003 0.000 0.277 39 C C 2.776 177.633 174.990 -0.222 0.000 1.262 39 C CA 0.674 59.616 59.018 -0.126 0.000 1.733 39 C CB -1.425 26.243 27.740 -0.121 0.000 2.010 39 C HN 0.488 nan 8.230 nan 0.000 0.483 40 H N 0.111 119.015 119.070 -0.277 0.000 2.387 40 H HA -0.123 4.431 4.556 -0.003 0.000 0.299 40 H C 2.422 177.635 175.328 -0.192 0.000 1.090 40 H CA 1.383 57.283 56.048 -0.247 0.000 1.332 40 H CB -0.197 29.400 29.762 -0.275 0.000 1.386 40 H HN 0.642 nan 8.280 nan 0.000 0.516 41 Q N 0.381 120.085 119.800 -0.159 0.000 2.050 41 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 41 Q C 2.597 178.507 176.000 -0.151 0.000 0.980 41 Q CA 0.972 56.657 55.803 -0.195 0.000 0.840 41 Q CB -0.056 28.474 28.738 -0.346 0.000 0.898 41 Q HN 0.487 nan 8.270 nan 0.000 0.424 42 I N 0.699 121.175 120.570 -0.157 0.000 2.163 42 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 42 I C 2.462 178.501 176.117 -0.131 0.000 1.085 42 I CA 1.267 62.484 61.300 -0.138 0.000 1.347 42 I CB -0.423 37.501 38.000 -0.127 0.000 1.044 42 I HN 0.119 nan 8.210 nan 0.000 0.408 43 A N 0.046 122.772 122.820 -0.156 0.000 1.898 43 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 43 A C 2.250 179.767 177.584 -0.112 0.000 1.181 43 A CA 1.426 53.370 52.037 -0.156 0.000 0.620 43 A CB -0.373 18.476 19.000 -0.251 0.000 0.819 43 A HN 0.347 nan 8.150 nan 0.000 0.442 44 E N 0.258 120.403 120.200 -0.092 0.000 2.072 44 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 44 E C 1.919 178.490 176.600 -0.049 0.000 0.982 44 E CA 1.086 57.456 56.400 -0.050 0.000 0.803 44 E CB -0.308 29.381 29.700 -0.017 0.000 0.755 44 E HN 0.636 nan 8.360 nan 0.000 0.453 45 K N 0.777 121.140 120.400 -0.062 0.000 2.148 45 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 45 K C 2.230 178.794 176.600 -0.061 0.000 1.050 45 K CA 0.904 57.157 56.287 -0.056 0.000 0.942 45 K CB -0.082 32.379 32.500 -0.065 0.000 0.724 45 K HN 0.077 nan 8.250 nan 0.000 0.446 46 Q N 1.098 120.852 119.800 -0.077 0.000 2.170 46 Q HA -0.110 4.229 4.340 -0.003 0.000 0.203 46 Q C 1.843 177.801 176.000 -0.071 0.000 0.976 46 Q CA 1.020 56.773 55.803 -0.083 0.000 0.858 46 Q CB 0.041 28.723 28.738 -0.094 0.000 0.907 46 Q HN 0.300 nan 8.270 nan 0.000 0.433 47 L N -0.004 121.184 121.223 -0.058 0.000 2.217 47 L HA -0.079 4.259 4.340 -0.003 0.000 0.211 47 L C 2.273 179.122 176.870 -0.035 0.000 1.107 47 L CA 1.193 56.006 54.840 -0.045 0.000 0.783 47 L CB -0.175 41.863 42.059 -0.036 0.000 0.919 47 L HN 0.288 nan 8.230 nan 0.000 0.442 48 S N -1.902 113.779 115.700 -0.031 0.000 2.503 48 S HA 0.045 4.513 4.470 -0.003 0.000 0.215 48 S C 0.756 175.344 174.600 -0.020 0.000 1.003 48 S CA -0.294 57.893 58.200 -0.021 0.000 0.910 48 S CB 0.121 63.313 63.200 -0.014 0.000 0.790 48 S HN 0.059 nan 8.310 nan 0.000 0.514 49 K N 3.319 123.702 120.400 -0.028 0.000 2.205 49 K HA 0.227 4.545 4.320 -0.003 0.000 0.279 49 K C -0.198 176.393 176.600 -0.015 0.000 1.027 49 K CA -0.484 55.794 56.287 -0.014 0.000 0.932 49 K CB 0.724 33.213 32.500 -0.017 0.000 1.032 49 K HN 0.309 nan 8.250 nan 0.000 0.466 50 E N 2.916 123.129 120.200 0.021 0.000 2.606 50 E HA 0.001 4.349 4.350 -0.003 0.000 0.248 50 E C 0.362 176.980 176.600 0.031 0.000 1.005 50 E CA 1.031 57.452 56.400 0.036 0.000 0.946 50 E CB -0.282 29.459 29.700 0.069 0.000 0.928 50 E HN 0.824 nan 8.360 nan 0.000 0.494 51 G N 3.418 112.184 108.800 -0.056 0.000 2.180 51 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.263 51 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.263 51 G C 0.908 175.468 174.900 -0.566 0.000 0.989 51 G CA 0.453 45.411 45.100 -0.237 0.000 0.692 51 G HN 1.635 nan 8.290 nan 0.000 0.526 52 G N -1.297 107.320 108.800 -0.305 0.000 2.155 52 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.257 52 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.257 52 G C 0.264 175.010 174.900 -0.256 0.000 0.983 52 G CA 0.773 45.717 45.100 -0.260 0.000 0.676 52 G HN 1.252 nan 8.290 nan 0.000 0.528 53 H N 0.418 119.468 119.070 -0.033 0.000 2.799 53 H HA 0.364 4.918 4.556 -0.003 0.000 0.225 53 H C 0.779 176.011 175.328 -0.161 0.000 1.904 53 H CA -0.067 55.918 56.048 -0.105 0.000 1.344 53 H CB -0.177 29.575 29.762 -0.015 0.000 1.744 53 H HN 0.195 nan 8.280 nan 0.000 0.542 54 V N 2.743 122.604 119.914 -0.088 0.000 2.529 54 V HA -0.033 4.086 4.120 -0.003 0.000 0.292 54 V C 0.800 176.769 176.094 -0.209 0.000 1.028 54 V CA -0.210 62.013 62.300 -0.128 0.000 1.074 54 V CB 1.070 32.805 31.823 -0.148 0.000 0.958 54 V HN 0.224 nan 8.190 nan 0.000 0.481 55 V N 7.293 127.121 119.914 -0.144 0.000 2.350 55 V HA 0.461 4.579 4.120 -0.003 0.000 0.276 55 V C -0.127 175.940 176.094 -0.045 0.000 1.028 55 V CA -0.248 61.983 62.300 -0.115 0.000 0.860 55 V CB 1.170 32.972 31.823 -0.035 0.000 0.990 55 V HN 0.672 nan 8.190 nan 0.000 0.453 56 I N 4.161 124.650 120.570 -0.135 0.000 2.418 56 I HA 0.608 4.777 4.170 -0.003 0.000 0.287 56 I C 0.753 176.763 176.117 -0.178 0.000 1.008 56 I CA -0.109 61.105 61.300 -0.143 0.000 1.104 56 I CB 1.899 39.718 38.000 -0.302 0.000 1.264 56 I HN 0.652 nan 8.210 nan 0.000 0.438 57 G N 6.951 115.517 108.800 -0.391 0.000 2.332 57 G HA2 0.705 4.664 3.960 -0.003 0.000 0.310 57 G HA3 0.705 4.664 3.960 -0.003 0.000 0.310 57 G C -0.771 173.881 174.900 -0.414 0.000 1.123 57 G CA -0.440 43.993 45.100 -1.112 0.000 0.873 57 G HN 0.438 nan 8.290 nan 0.000 0.460 58 L N 1.743 122.778 121.223 -0.313 0.000 2.341 58 L HA 0.435 4.773 4.340 -0.003 0.000 0.278 58 L C 0.217 177.123 176.870 0.061 0.000 1.005 58 L CA -0.697 54.121 54.840 -0.037 0.000 0.818 58 L CB 2.169 44.188 42.059 -0.067 0.000 1.259 58 L HN 0.434 nan 8.230 nan 0.000 0.418 59 S N 0.630 116.433 115.700 0.171 0.000 2.654 59 S HA 0.680 5.148 4.470 -0.003 0.000 0.283 59 S C 0.315 175.049 174.600 0.223 0.000 1.180 59 S CA -0.482 57.818 58.200 0.165 0.000 1.021 59 S CB 1.887 65.153 63.200 0.110 0.000 1.018 59 S HN 0.756 nan 8.310 nan 0.000 0.532 60 G N -0.502 108.405 108.800 0.180 0.000 2.583 60 G HA2 0.721 4.679 3.960 -0.003 0.000 0.280 60 G HA3 0.721 4.679 3.960 -0.003 0.000 0.280 60 G C 0.126 175.097 174.900 0.118 0.000 1.376 60 G CA -0.302 44.901 45.100 0.172 0.000 1.043 60 G HN 1.298 nan 8.290 nan 0.000 0.538 61 G N -1.475 107.390 108.800 0.108 0.000 2.663 61 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.686 61 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.686 61 G C 0.625 175.548 174.900 0.037 0.000 1.246 61 G CA 0.411 45.558 45.100 0.078 0.000 0.795 61 G HN 0.791 nan 8.290 nan 0.000 0.627 62 K N -0.645 119.773 120.400 0.030 0.000 2.103 62 K HA -0.100 4.218 4.320 -0.003 0.000 0.207 62 K C 2.544 179.131 176.600 -0.023 0.000 1.048 62 K CA 2.398 58.690 56.287 0.008 0.000 0.930 62 K CB -0.376 32.126 32.500 0.004 0.000 0.716 62 K HN 0.563 nan 8.250 nan 0.000 0.444 63 T N 1.264 115.801 114.554 -0.027 0.000 2.701 63 T HA -0.046 4.302 4.350 -0.003 0.000 0.263 63 T C -1.200 173.457 174.700 -0.071 0.000 1.040 63 T CA 1.247 63.330 62.100 -0.028 0.000 1.147 63 T CB -0.706 68.149 68.868 -0.021 0.000 0.865 63 T HN 0.277 nan 8.240 nan 0.000 0.426 64 P HA 0.069 nan 4.420 nan 0.000 0.217 64 P C 1.444 178.228 177.300 -0.860 0.000 1.150 64 P CA 0.784 63.572 63.100 -0.521 0.000 0.832 64 P CB -0.172 31.268 31.700 -0.433 0.000 0.787 65 I N -0.107 120.238 120.570 -0.375 0.000 2.151 65 I HA -0.281 3.887 4.170 -0.003 0.000 0.243 65 I C 1.742 177.875 176.117 0.025 0.000 1.080 65 I CA 1.667 62.941 61.300 -0.044 0.000 1.339 65 I CB -0.681 37.395 38.000 0.127 0.000 1.039 65 I HN -0.054 nan 8.210 nan 0.000 0.409 66 D N 0.189 120.573 120.400 -0.027 0.000 2.178 66 D HA -0.114 4.525 4.640 -0.003 0.000 0.202 66 D C 2.341 178.665 176.300 0.041 0.000 0.974 66 D CA 0.997 55.007 54.000 0.018 0.000 0.841 66 D CB -0.241 40.571 40.800 0.020 0.000 0.953 66 D HN 0.163 nan 8.370 nan 0.000 0.478 67 V N 0.890 120.793 119.914 -0.018 0.000 2.261 67 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 67 V C 2.133 178.295 176.094 0.114 0.000 1.047 67 V CA 1.336 63.639 62.300 0.006 0.000 1.015 67 V CB -0.736 31.050 31.823 -0.062 0.000 0.642 67 V HN 0.130 nan 8.190 nan 0.000 0.446 68 Y N 0.992 121.352 120.300 0.101 0.000 2.193 68 Y HA -0.209 4.339 4.550 -0.003 0.000 0.285 68 Y C 2.403 178.417 175.900 0.190 0.000 1.166 68 Y CA 0.869 59.016 58.100 0.078 0.000 1.181 68 Y CB -1.082 37.355 38.460 -0.038 0.000 0.976 68 Y HN 0.277 nan 8.280 nan 0.000 0.520 69 K N -0.101 120.540 120.400 0.403 0.000 2.281 69 K HA -0.148 4.170 4.320 -0.003 0.000 0.203 69 K C 1.442 178.135 176.600 0.155 0.000 1.046 69 K CA 1.181 57.619 56.287 0.250 0.000 0.938 69 K CB -0.161 32.375 32.500 0.059 0.000 0.737 69 K HN 0.401 nan 8.250 nan 0.000 0.458 70 N N 0.519 119.306 118.700 0.145 0.000 2.353 70 N HA 0.059 4.798 4.740 -0.003 0.000 0.185 70 N C 1.544 177.126 175.510 0.118 0.000 1.098 70 N CA 0.335 53.452 53.050 0.112 0.000 0.872 70 N CB 0.287 38.833 38.487 0.098 0.000 0.970 70 N HN 0.160 nan 8.380 nan 0.000 0.467 71 I N 1.370 122.021 120.570 0.135 0.000 2.286 71 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 71 I C 2.332 178.498 176.117 0.081 0.000 1.115 71 I CA 0.703 62.068 61.300 0.108 0.000 1.392 71 I CB -0.090 37.972 38.000 0.103 0.000 1.065 71 I HN 0.054 nan 8.210 nan 0.000 0.418 72 A N 0.227 123.096 122.820 0.082 0.000 2.070 72 A HA -0.134 4.185 4.320 -0.003 0.000 0.220 72 A C 1.985 179.606 177.584 0.062 0.000 1.159 72 A CA 1.230 53.305 52.037 0.064 0.000 0.656 72 A CB -0.503 18.536 19.000 0.065 0.000 0.800 72 A HN 0.341 nan 8.150 nan 0.000 0.453 73 L N -0.497 120.770 121.223 0.074 0.000 2.478 73 L HA 0.030 4.369 4.340 -0.003 0.000 0.223 73 L C 0.432 177.358 176.870 0.094 0.000 1.140 73 L CA 0.611 55.496 54.840 0.076 0.000 0.842 73 L CB -0.148 41.958 42.059 0.078 0.000 0.953 73 L HN 0.106 nan 8.230 nan 0.000 0.452 74 V N 0.457 120.429 119.914 0.096 0.000 2.408 74 V HA 0.154 4.273 4.120 -0.003 0.000 0.267 74 V C 1.023 177.156 176.094 0.066 0.000 1.047 74 V CA -0.262 62.108 62.300 0.117 0.000 0.937 74 V CB 0.973 32.852 31.823 0.093 0.000 0.999 74 V HN 0.176 nan 8.190 nan 0.000 0.472 75 K N 2.547 123.003 120.400 0.093 0.000 2.412 75 K HA 0.115 4.433 4.320 -0.003 0.000 0.202 75 K C 1.022 177.653 176.600 0.051 0.000 1.102 75 K CA 0.243 56.565 56.287 0.059 0.000 1.027 75 K CB 0.440 32.980 32.500 0.066 0.000 0.931 75 K HN 0.846 nan 8.250 nan 0.000 0.557 76 D N 0.292 120.745 120.400 0.090 0.000 2.358 76 D HA 0.108 4.746 4.640 -0.003 0.000 0.224 76 D C 0.356 176.670 176.300 0.024 0.000 1.123 76 D CA -0.159 53.903 54.000 0.105 0.000 0.833 76 D CB 0.113 41.048 40.800 0.225 0.000 0.946 76 D HN 0.092 nan 8.370 nan 0.000 0.505 77 I N -1.255 119.257 120.570 -0.097 0.000 3.004 77 I HA 0.497 4.665 4.170 -0.003 0.000 0.305 77 I C -1.284 174.742 176.117 -0.152 0.000 1.312 77 I CA -0.785 60.400 61.300 -0.192 0.000 0.992 77 I CB 2.016 39.708 38.000 -0.514 0.000 1.282 77 I HN -0.141 nan 8.210 nan 0.000 0.449 78 K N 6.360 126.686 120.400 -0.124 0.000 2.213 78 K HA 0.800 5.119 4.320 -0.003 0.000 0.270 78 K C -1.244 175.298 176.600 -0.098 0.000 1.002 78 K CA -0.162 56.074 56.287 -0.085 0.000 0.868 78 K CB 0.947 33.413 32.500 -0.057 0.000 1.093 78 K HN 0.526 nan 8.250 nan 0.000 0.454 79 I N 1.891 122.415 120.570 -0.077 0.000 2.466 79 I HA 0.200 4.369 4.170 -0.003 0.000 0.289 79 I C -0.703 175.390 176.117 -0.040 0.000 1.026 79 I CA -0.989 60.270 61.300 -0.068 0.000 1.078 79 I CB 2.347 40.308 38.000 -0.065 0.000 1.249 79 I HN 0.699 nan 8.210 nan 0.000 0.429 80 D N 4.588 124.963 120.400 -0.042 0.000 2.422 80 D HA 0.062 4.700 4.640 -0.003 0.000 0.227 80 D C 1.326 177.621 176.300 -0.008 0.000 1.190 80 D CA -0.121 53.863 54.000 -0.026 0.000 0.905 80 D CB 1.077 41.853 40.800 -0.040 0.000 1.034 80 D HN 0.685 nan 8.370 nan 0.000 0.507 81 T N -0.338 114.227 114.554 0.019 0.000 3.035 81 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 81 T C 1.802 176.543 174.700 0.069 0.000 1.109 81 T CA 1.044 63.180 62.100 0.060 0.000 1.119 81 T CB -0.198 68.717 68.868 0.079 0.000 0.900 81 T HN 0.272 nan 8.240 nan 0.000 0.503 82 S N 1.354 117.080 115.700 0.044 0.000 2.481 82 S HA 0.052 4.520 4.470 -0.003 0.000 0.231 82 S C 1.747 176.389 174.600 0.071 0.000 0.996 82 S CA 0.236 58.468 58.200 0.053 0.000 0.942 82 S CB -0.348 62.875 63.200 0.039 0.000 0.768 82 S HN 0.630 nan 8.310 nan 0.000 0.520 83 K N 0.291 120.720 120.400 0.049 0.000 2.354 83 K HA 0.364 4.682 4.320 -0.003 0.000 0.194 83 K C 0.028 176.686 176.600 0.097 0.000 1.038 83 K CA -0.203 56.137 56.287 0.088 0.000 1.052 83 K CB 0.134 32.575 32.500 -0.099 0.000 0.861 83 K HN 0.359 nan 8.250 nan 0.000 0.535 84 L N 2.142 123.362 121.223 -0.004 0.000 2.461 84 L HA 0.093 4.432 4.340 -0.003 0.000 0.272 84 L C 0.117 176.868 176.870 -0.199 0.000 1.197 84 L CA 0.040 54.786 54.840 -0.156 0.000 0.836 84 L CB 0.263 42.208 42.059 -0.190 0.000 1.105 84 L HN -0.017 nan 8.230 nan 0.000 0.477 85 I N 2.406 122.745 120.570 -0.386 0.000 2.465 85 I HA 0.412 4.581 4.170 -0.003 0.000 0.291 85 I C -0.398 175.523 176.117 -0.326 0.000 1.014 85 I CA -0.237 60.888 61.300 -0.292 0.000 1.093 85 I CB 1.549 39.268 38.000 -0.468 0.000 1.267 85 I HN 0.325 nan 8.210 nan 0.000 0.431 86 F N 6.224 126.218 119.950 0.073 0.000 2.561 86 F HA 0.676 5.201 4.527 -0.003 0.000 0.321 86 F C -0.060 175.918 175.800 0.297 0.000 1.065 86 F CA -0.691 57.379 58.000 0.117 0.000 0.934 86 F CB 2.022 41.047 39.000 0.041 0.000 1.215 86 F HN 0.353 nan 8.300 nan 0.000 0.471 87 F N 0.584 120.725 119.950 0.319 0.000 2.626 87 F HA 0.727 5.252 4.527 -0.003 0.000 0.311 87 F C -1.720 174.272 175.800 0.320 0.000 1.088 87 F CA -1.605 56.583 58.000 0.314 0.000 0.949 87 F CB 0.861 40.008 39.000 0.244 0.000 1.322 87 F HN 0.095 nan 8.300 nan 0.000 0.461 88 I N 3.905 124.728 120.570 0.421 0.000 2.337 88 I HA 0.209 4.378 4.170 -0.003 0.000 0.291 88 I C 1.173 177.524 176.117 0.391 0.000 1.046 88 I CA -0.209 61.257 61.300 0.276 0.000 1.324 88 I CB 0.849 38.983 38.000 0.224 0.000 1.409 88 I HN 0.853 nan 8.210 nan 0.000 0.494 89 I N 4.323 124.990 120.570 0.162 0.000 2.226 89 I HA -0.191 3.978 4.170 -0.003 0.000 0.245 89 I C 0.737 177.055 176.117 0.337 0.000 1.100 89 I CA 1.465 62.924 61.300 0.265 0.000 1.374 89 I CB 0.074 38.139 38.000 0.109 0.000 1.057 89 I HN 0.688 nan 8.210 nan 0.000 0.413 90 D N -0.640 119.927 120.400 0.278 0.000 2.654 90 D HA 0.329 4.967 4.640 -0.003 0.000 0.231 90 D C -0.936 175.509 176.300 0.243 0.000 1.239 90 D CA -0.466 53.705 54.000 0.284 0.000 0.790 90 D CB 2.617 43.580 40.800 0.271 0.000 1.480 90 D HN -0.211 nan 8.370 nan 0.000 0.442 91 E N 0.123 120.469 120.200 0.243 0.000 2.314 91 E HA 0.414 4.763 4.350 -0.003 0.000 0.272 91 E C -1.251 175.503 176.600 0.258 0.000 0.884 91 E CA -0.627 55.902 56.400 0.214 0.000 0.753 91 E CB 1.846 31.629 29.700 0.138 0.000 1.213 91 E HN 0.329 nan 8.360 nan 0.000 0.432 92 R N 3.158 123.804 120.500 0.243 0.000 2.196 92 R HA 0.215 4.554 4.340 -0.003 0.000 0.340 92 R C -0.753 175.703 176.300 0.260 0.000 1.043 92 R CA -0.636 55.617 56.100 0.256 0.000 0.883 92 R CB 0.514 30.944 30.300 0.216 0.000 1.078 92 R HN 0.491 nan 8.270 nan 0.000 0.462 93 Y N 3.642 124.038 120.300 0.160 0.000 2.365 93 Y HA 0.173 4.722 4.550 -0.002 0.000 0.340 93 Y C -0.615 175.368 175.900 0.139 0.000 1.016 93 Y CA -0.113 58.068 58.100 0.136 0.000 1.196 93 Y CB 0.710 39.239 38.460 0.116 0.000 1.167 93 Y HN 0.315 nan 8.280 nan 0.000 0.509 94 K N 7.012 127.240 120.400 -0.287 0.000 2.545 94 K HA 0.244 4.562 4.320 -0.003 0.000 0.252 94 K C 0.441 176.751 176.600 -0.483 0.000 0.948 94 K CA -0.822 55.278 56.287 -0.311 0.000 0.827 94 K CB 2.018 34.475 32.500 -0.071 0.000 1.128 94 K HN 0.745 nan 8.250 nan 0.000 0.429 95 R N 1.500 121.624 120.500 -0.626 0.000 2.120 95 R HA -0.113 4.225 4.340 -0.003 0.000 0.234 95 R C 0.298 176.446 176.300 -0.255 0.000 1.123 95 R CA 1.638 57.532 56.100 -0.343 0.000 0.975 95 R CB 0.310 30.530 30.300 -0.133 0.000 0.866 95 R HN 0.591 nan 8.270 nan 0.000 0.446 96 D N -0.766 119.473 120.400 -0.268 0.000 2.369 96 D HA 0.029 4.668 4.640 -0.003 0.000 0.211 96 D C -0.638 175.464 176.300 -0.331 0.000 1.077 96 D CA 0.396 54.249 54.000 -0.245 0.000 0.842 96 D CB 0.630 41.352 40.800 -0.130 0.000 0.947 96 D HN 0.111 nan 8.370 nan 0.000 0.509 97 D N -0.943 119.194 120.400 -0.439 0.000 2.688 97 D HA 0.093 4.731 4.640 -0.003 0.000 0.210 97 D C -0.397 175.719 176.300 -0.307 0.000 1.333 97 D CA -0.391 53.381 54.000 -0.380 0.000 0.920 97 D CB 0.471 41.157 40.800 -0.190 0.000 1.554 97 D HN -0.088 nan 8.370 nan 0.000 0.579 98 H N 1.965 120.971 119.070 -0.105 0.000 2.652 98 H HA 0.137 4.691 4.556 -0.003 0.000 0.274 98 H C 1.532 176.807 175.328 -0.089 0.000 1.021 98 H CA 0.046 56.053 56.048 -0.067 0.000 1.187 98 H CB 0.946 30.691 29.762 -0.029 0.000 1.505 98 H HN 0.315 nan 8.280 nan 0.000 0.530 99 K N 0.677 120.986 120.400 -0.152 0.000 2.283 99 K HA -0.077 4.242 4.320 -0.003 0.000 0.202 99 K C 0.296 176.733 176.600 -0.271 0.000 1.048 99 K CA 1.242 57.364 56.287 -0.276 0.000 0.948 99 K CB -0.077 32.146 32.500 -0.461 0.000 0.742 99 K HN 0.123 nan 8.250 nan 0.000 0.458 100 F N 2.482 122.460 119.950 0.046 0.000 2.732 100 F HA 0.142 4.667 4.527 -0.003 0.000 0.303 100 F C 0.836 176.676 175.800 0.067 0.000 1.110 100 F CA -0.758 57.267 58.000 0.041 0.000 1.355 100 F CB -0.307 38.703 39.000 0.017 0.000 1.081 100 F HN 0.024 nan 8.300 nan 0.000 0.565 101 S N -0.125 115.699 115.700 0.205 0.000 2.593 101 S HA 0.062 4.530 4.470 -0.003 0.000 0.269 101 S C 1.380 176.085 174.600 0.176 0.000 1.334 101 S CA -0.623 57.693 58.200 0.192 0.000 1.015 101 S CB 0.773 64.081 63.200 0.180 0.000 0.912 101 S HN 0.187 nan 8.310 nan 0.000 0.541 102 N N 0.874 119.684 118.700 0.183 0.000 2.069 102 N HA -0.155 4.583 4.740 -0.003 0.000 0.191 102 N C 1.383 176.990 175.510 0.161 0.000 1.031 102 N CA 1.889 55.043 53.050 0.174 0.000 0.852 102 N CB -1.145 37.455 38.487 0.188 0.000 1.018 102 N HN 0.832 nan 8.380 nan 0.000 0.423 103 Y N 2.143 122.491 120.300 0.081 0.000 2.114 103 Y HA -0.163 4.386 4.550 -0.003 0.000 0.282 103 Y C 1.839 177.781 175.900 0.070 0.000 1.165 103 Y CA 1.657 59.804 58.100 0.079 0.000 1.148 103 Y CB -0.590 37.896 38.460 0.042 0.000 0.972 103 Y HN 0.063 nan 8.280 nan 0.000 0.504 104 N N 0.332 118.933 118.700 -0.165 0.000 2.331 104 N HA -0.144 4.594 4.740 -0.003 0.000 0.180 104 N C 1.152 176.584 175.510 -0.129 0.000 1.019 104 N CA 1.048 53.940 53.050 -0.263 0.000 0.881 104 N CB -0.345 38.111 38.487 -0.052 0.000 0.972 104 N HN 0.481 nan 8.380 nan 0.000 0.435 105 N N 1.205 119.898 118.700 -0.010 0.000 2.409 105 N HA -0.002 4.736 4.740 -0.003 0.000 0.179 105 N C 1.707 177.287 175.510 0.117 0.000 1.032 105 N CA 0.391 53.492 53.050 0.086 0.000 0.898 105 N CB 0.268 38.835 38.487 0.133 0.000 0.971 105 N HN 0.503 nan 8.380 nan 0.000 0.441 106 I N -1.535 118.981 120.570 -0.090 0.000 4.057 106 I HA 0.145 4.313 4.170 -0.003 0.000 0.334 106 I C 1.583 177.152 176.117 -0.912 0.000 1.308 106 I CA 0.039 61.102 61.300 -0.394 0.000 1.125 106 I CB 0.038 37.880 38.000 -0.265 0.000 1.034 106 I HN -0.102 nan 8.210 nan 0.000 0.401 107 K N 2.211 122.237 120.400 -0.625 0.000 2.360 107 K HA -0.159 4.159 4.320 -0.003 0.000 0.201 107 K C 1.925 178.243 176.600 -0.470 0.000 1.046 107 K CA 1.552 57.490 56.287 -0.581 0.000 0.945 107 K CB -0.904 31.305 32.500 -0.486 0.000 0.750 107 K HN 0.534 nan 8.250 nan 0.000 0.464 108 F N 1.125 120.897 119.950 -0.296 0.000 2.192 108 F HA -0.192 4.334 4.527 -0.002 0.000 0.301 108 F C 1.821 177.465 175.800 -0.261 0.000 1.079 108 F CA 0.640 58.516 58.000 -0.207 0.000 1.303 108 F CB -0.787 38.129 39.000 -0.141 0.000 1.024 108 F HN -0.012 nan 8.300 nan 0.000 0.494 109 L N 0.096 120.572 121.223 -1.245 0.000 2.046 109 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 109 L C 2.095 178.590 176.870 -0.625 0.000 1.077 109 L CA 1.732 56.003 54.840 -0.950 0.000 0.747 109 L CB -1.103 40.159 42.059 -1.329 0.000 0.896 109 L HN 0.130 nan 8.230 nan 0.000 0.432 110 F N 0.137 119.820 119.950 -0.445 0.000 2.171 110 F HA -0.141 4.384 4.527 -0.003 0.000 0.300 110 F C 2.605 178.304 175.800 -0.168 0.000 1.090 110 F CA 1.388 59.188 58.000 -0.333 0.000 1.293 110 F CB -1.148 37.684 39.000 -0.280 0.000 1.013 110 F HN 0.273 nan 8.300 nan 0.000 0.486 111 E N 0.415 120.622 120.200 0.013 0.000 2.051 111 E HA -0.171 4.177 4.350 -0.003 0.000 0.192 111 E C 2.228 178.842 176.600 0.023 0.000 0.991 111 E CA 1.704 58.123 56.400 0.032 0.000 0.799 111 E CB -0.110 29.612 29.700 0.038 0.000 0.748 111 E HN 0.257 nan 8.360 nan 0.000 0.449 112 S N 0.511 116.218 115.700 0.011 0.000 2.383 112 S HA -0.101 4.368 4.470 -0.003 0.000 0.229 112 S C 1.741 176.352 174.600 0.018 0.000 1.030 112 S CA 0.900 59.116 58.200 0.027 0.000 1.002 112 S CB -0.116 63.116 63.200 0.052 0.000 0.829 112 S HN 0.313 nan 8.310 nan 0.000 0.467 113 L N 0.556 121.781 121.223 0.002 0.000 2.591 113 L HA 0.209 4.548 4.340 -0.003 0.000 0.228 113 L C 0.234 177.135 176.870 0.051 0.000 1.133 113 L CA 0.133 54.992 54.840 0.032 0.000 0.880 113 L CB -0.317 41.768 42.059 0.043 0.000 1.033 113 L HN 0.216 nan 8.230 nan 0.000 0.450 114 K N 0.658 121.084 120.400 0.044 0.000 3.096 114 K HA -0.176 4.143 4.320 -0.003 0.000 0.266 114 K C -0.221 176.411 176.600 0.053 0.000 1.043 114 K CA 0.224 56.538 56.287 0.044 0.000 0.758 114 K CB -1.273 31.248 32.500 0.036 0.000 1.260 114 K HN 0.135 nan 8.250 nan 0.000 0.481 115 I N 1.415 122.027 120.570 0.069 0.000 2.588 115 I HA -0.017 4.151 4.170 -0.003 0.000 0.283 115 I C 1.028 177.157 176.117 0.020 0.000 1.119 115 I CA -0.182 61.158 61.300 0.066 0.000 1.419 115 I CB 0.497 38.539 38.000 0.071 0.000 1.394 115 I HN 0.140 nan 8.210 nan 0.000 0.562 116 N N 5.916 124.621 118.700 0.008 0.000 2.482 116 N HA 0.045 4.784 4.740 -0.003 0.000 0.242 116 N C 0.895 176.366 175.510 -0.066 0.000 1.100 116 N CA 0.112 53.150 53.050 -0.019 0.000 0.946 116 N CB 0.362 38.843 38.487 -0.010 0.000 1.227 116 N HN 0.449 nan 8.380 nan 0.000 0.508 117 E N 2.257 122.399 120.200 -0.096 0.000 2.110 117 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 117 E C 1.247 177.738 176.600 -0.182 0.000 0.988 117 E CA 0.993 57.285 56.400 -0.181 0.000 0.804 117 E CB 0.186 29.788 29.700 -0.164 0.000 0.745 117 E HN 0.610 nan 8.360 nan 0.000 0.458 118 K N 0.703 121.024 120.400 -0.132 0.000 2.152 118 K HA -0.188 4.131 4.320 -0.003 0.000 0.206 118 K C 1.637 178.140 176.600 -0.161 0.000 1.048 118 K CA 1.263 57.466 56.287 -0.139 0.000 0.933 118 K CB 0.259 32.705 32.500 -0.091 0.000 0.721 118 K HN -0.027 nan 8.250 nan 0.000 0.447 119 E N -0.290 119.834 120.200 -0.127 0.000 2.307 119 E HA -0.016 4.333 4.350 -0.003 0.000 0.195 119 E C 1.304 177.831 176.600 -0.122 0.000 0.975 119 E CA 0.673 57.010 56.400 -0.105 0.000 0.878 119 E CB 0.619 30.293 29.700 -0.045 0.000 0.845 119 E HN 0.440 nan 8.360 nan 0.000 0.488 120 Q N -0.177 119.546 119.800 -0.127 0.000 2.211 120 Q HA 0.197 4.535 4.340 -0.003 0.000 0.242 120 Q C -0.153 175.816 176.000 -0.052 0.000 0.825 120 Q CA -0.162 55.605 55.803 -0.061 0.000 0.951 120 Q CB 1.205 29.953 28.738 0.016 0.000 1.130 120 Q HN -0.039 nan 8.270 nan 0.000 0.496 121 L N 0.345 121.448 121.223 -0.200 0.000 2.333 121 L HA 0.420 4.758 4.340 -0.003 0.000 0.280 121 L C -1.633 175.107 176.870 -0.218 0.000 1.004 121 L CA -0.691 54.038 54.840 -0.185 0.000 0.820 121 L CB 0.818 42.604 42.059 -0.456 0.000 1.247 121 L HN -0.074 nan 8.230 nan 0.000 0.416 122 Y N 5.269 125.615 120.300 0.076 0.000 2.335 122 Y HA 0.696 5.245 4.550 -0.002 0.000 0.339 122 Y C 0.241 176.299 175.900 0.263 0.000 0.987 122 Y CA -0.380 57.822 58.100 0.171 0.000 1.140 122 Y CB 1.088 39.670 38.460 0.204 0.000 1.173 122 Y HN 0.614 nan 8.280 nan 0.000 0.486 123 R N 3.188 123.812 120.500 0.206 0.000 2.739 123 R HA 0.626 4.964 4.340 -0.003 0.000 0.271 123 R C -3.523 172.517 176.300 -0.434 0.000 1.010 123 R CA -2.294 53.714 56.100 -0.155 0.000 0.897 123 R CB 1.873 31.994 30.300 -0.299 0.000 1.236 123 R HN 0.222 nan 8.270 nan 0.000 0.466 124 P HA 0.046 nan 4.420 nan 0.000 0.275 124 P C -1.002 176.128 177.300 -0.284 0.000 1.227 124 P CA -0.083 62.677 63.100 -0.566 0.000 0.781 124 P CB 0.722 32.091 31.700 -0.552 0.000 0.906 125 D N 2.119 122.429 120.400 -0.150 0.000 2.435 125 D HA 0.044 4.682 4.640 -0.003 0.000 0.230 125 D C 0.941 177.197 176.300 -0.073 0.000 1.215 125 D CA 0.011 53.937 54.000 -0.124 0.000 0.947 125 D CB -0.097 40.663 40.800 -0.066 0.000 1.048 125 D HN 0.219 nan 8.370 nan 0.000 0.512 126 T N -0.781 113.677 114.554 -0.161 0.000 3.194 126 T HA -0.071 4.277 4.350 -0.003 0.000 0.251 126 T C 1.658 176.351 174.700 -0.011 0.000 1.132 126 T CA 0.394 62.441 62.100 -0.088 0.000 1.028 126 T CB -0.164 68.518 68.868 -0.310 0.000 0.976 126 T HN 0.213 nan 8.240 nan 0.000 0.535 127 S N 0.316 116.023 115.700 0.011 0.000 2.489 127 S HA 0.135 4.603 4.470 -0.003 0.000 0.228 127 S C 0.763 175.414 174.600 0.085 0.000 0.995 127 S CA -0.330 57.934 58.200 0.106 0.000 0.934 127 S CB -0.316 62.931 63.200 0.078 0.000 0.771 127 S HN 0.524 nan 8.310 nan 0.000 0.522 128 K N 2.539 122.991 120.400 0.086 0.000 2.202 128 K HA 0.229 4.548 4.320 -0.003 0.000 0.264 128 K C 0.041 176.728 176.600 0.146 0.000 1.010 128 K CA -0.353 55.980 56.287 0.076 0.000 0.940 128 K CB 0.287 32.807 32.500 0.033 0.000 0.983 128 K HN 0.549 nan 8.250 nan 0.000 0.475 129 N N 0.748 119.491 118.700 0.071 0.000 2.340 129 N HA -0.108 4.631 4.740 -0.003 0.000 0.236 129 N C 0.765 176.221 175.510 -0.089 0.000 1.296 129 N CA -0.138 52.944 53.050 0.052 0.000 0.896 129 N CB 0.338 38.816 38.487 -0.015 0.000 1.127 129 N HN 0.559 nan 8.380 nan 0.000 0.442 130 I N 1.164 121.571 120.570 -0.271 0.000 2.208 130 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 130 I C 1.569 177.370 176.117 -0.526 0.000 1.097 130 I CA 1.237 62.122 61.300 -0.691 0.000 1.363 130 I CB -0.227 37.203 38.000 -0.950 0.000 1.051 130 I HN 0.559 nan 8.210 nan 0.000 0.413 131 V N 0.660 120.300 119.914 -0.456 0.000 2.270 131 V HA -0.215 3.903 4.120 -0.003 0.000 0.245 131 V C 2.570 178.471 176.094 -0.323 0.000 1.043 131 V CA 1.921 63.932 62.300 -0.482 0.000 1.014 131 V CB -0.851 30.622 31.823 -0.584 0.000 0.645 131 V HN 0.392 nan 8.190 nan 0.000 0.447 132 E N -0.690 119.373 120.200 -0.228 0.000 2.110 132 E HA -0.226 4.123 4.350 -0.003 0.000 0.193 132 E C 2.273 178.817 176.600 -0.094 0.000 0.988 132 E CA 1.500 57.817 56.400 -0.139 0.000 0.804 132 E CB -0.721 28.923 29.700 -0.093 0.000 0.745 132 E HN 0.668 nan 8.360 nan 0.000 0.458 133 C N 0.370 119.611 119.300 -0.098 0.000 2.413 133 C HA -0.124 4.334 4.460 -0.003 0.000 0.276 133 C C 2.779 177.764 174.990 -0.008 0.000 1.236 133 C CA 0.953 59.949 59.018 -0.037 0.000 1.735 133 C CB -0.917 26.809 27.740 -0.024 0.000 2.031 133 C HN 0.184 nan 8.230 nan 0.000 0.474 134 V N 1.093 120.961 119.914 -0.077 0.000 2.295 134 V HA -0.182 3.937 4.120 -0.003 0.000 0.246 134 V C 2.721 178.830 176.094 0.025 0.000 1.049 134 V CA 2.332 64.633 62.300 0.002 0.000 1.024 134 V CB -0.774 31.011 31.823 -0.064 0.000 0.648 134 V HN 0.511 nan 8.190 nan 0.000 0.447 135 R N -0.015 120.441 120.500 -0.073 0.000 2.081 135 R HA -0.199 4.139 4.340 -0.003 0.000 0.235 135 R C 2.132 178.450 176.300 0.031 0.000 1.131 135 R CA 1.934 58.018 56.100 -0.027 0.000 0.960 135 R CB -0.488 29.752 30.300 -0.101 0.000 0.856 135 R HN 0.636 nan 8.270 nan 0.000 0.436 136 D N -0.232 120.185 120.400 0.029 0.000 2.117 136 D HA -0.217 4.421 4.640 -0.003 0.000 0.197 136 D C 1.707 178.085 176.300 0.130 0.000 0.987 136 D CA 0.959 54.992 54.000 0.055 0.000 0.829 136 D CB -0.027 40.797 40.800 0.039 0.000 0.961 136 D HN 0.146 nan 8.370 nan 0.000 0.460 137 Y N 0.817 121.121 120.300 0.007 0.000 2.263 137 Y HA -0.047 4.502 4.550 -0.002 0.000 0.292 137 Y C 1.963 177.872 175.900 0.016 0.000 1.130 137 Y CA 1.317 59.435 58.100 0.030 0.000 1.179 137 Y CB -0.864 37.630 38.460 0.057 0.000 0.998 137 Y HN -0.001 nan 8.280 nan 0.000 0.532 138 N N 0.331 119.043 118.700 0.021 0.000 2.061 138 N HA -0.199 4.539 4.740 -0.003 0.000 0.193 138 N C 1.659 177.078 175.510 -0.152 0.000 1.030 138 N CA 2.013 55.027 53.050 -0.061 0.000 0.856 138 N CB -0.155 38.382 38.487 0.082 0.000 1.023 138 N HN 0.281 nan 8.380 nan 0.000 0.424 139 E N 0.394 120.545 120.200 -0.081 0.000 2.106 139 E HA -0.106 4.243 4.350 -0.003 0.000 0.192 139 E C 1.870 178.384 176.600 -0.143 0.000 0.984 139 E CA 0.768 57.103 56.400 -0.109 0.000 0.806 139 E CB -0.141 29.534 29.700 -0.041 0.000 0.750 139 E HN 0.493 nan 8.360 nan 0.000 0.458 140 K N 0.406 120.760 120.400 -0.076 0.000 2.026 140 K HA -0.085 4.234 4.320 -0.003 0.000 0.208 140 K C 2.141 178.596 176.600 -0.241 0.000 1.048 140 K CA 0.940 57.234 56.287 0.011 0.000 0.929 140 K CB -0.048 32.591 32.500 0.231 0.000 0.713 140 K HN 0.056 nan 8.250 nan 0.000 0.439 141 I N 1.663 121.952 120.570 -0.468 0.000 2.252 141 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 141 I C 1.938 177.583 176.117 -0.787 0.000 1.102 141 I CA 1.482 62.374 61.300 -0.680 0.000 1.385 141 I CB -0.791 36.801 38.000 -0.681 0.000 1.064 141 I HN 0.148 nan 8.210 nan 0.000 0.414 142 K N 0.600 120.475 120.400 -0.876 0.000 2.032 142 K HA -0.154 4.165 4.320 -0.003 0.000 0.209 142 K C 0.986 177.248 176.600 -0.564 0.000 1.048 142 K CA 0.883 56.564 56.287 -1.010 0.000 0.927 142 K CB -0.162 31.928 32.500 -0.682 0.000 0.712 142 K HN 0.319 nan 8.250 nan 0.000 0.441 146 K N 1.067 121.333 120.400 -0.223 0.000 2.057 146 K HA -0.181 4.138 4.320 -0.003 0.000 0.207 146 K C 2.004 178.472 176.600 -0.221 0.000 1.049 146 K CA 2.168 58.346 56.287 -0.182 0.000 0.931 146 K CB 0.041 32.434 32.500 -0.178 0.000 0.714 146 K HN 0.395 nan 8.250 nan 0.000 0.440 147 K N -0.793 119.404 120.400 -0.337 0.000 2.103 147 K HA -0.114 4.204 4.320 -0.003 0.000 0.204 147 K C 0.719 176.924 176.600 -0.659 0.000 1.052 147 K CA 1.242 57.183 56.287 -0.576 0.000 0.945 147 K CB 0.161 32.152 32.500 -0.849 0.000 0.722 147 K HN 0.152 nan 8.250 nan 0.000 0.443 148 Y N -0.374 119.857 120.300 -0.115 0.000 2.641 148 Y HA 0.203 4.752 4.550 -0.003 0.000 0.248 148 Y C 0.684 176.546 175.900 -0.063 0.000 1.170 148 Y CA -0.041 58.012 58.100 -0.078 0.000 1.201 148 Y CB 0.797 39.202 38.460 -0.092 0.000 1.232 148 Y HN 0.067 nan 8.280 nan 0.000 0.537 149 T N -1.216 113.343 114.554 0.010 0.000 13.126 149 T HA -0.293 4.055 4.350 -0.003 0.000 0.416 149 T C 0.259 174.961 174.700 0.003 0.000 1.468 149 T CA 1.774 63.875 62.100 0.000 0.000 2.402 149 T CB -0.794 68.085 68.868 0.018 0.000 2.777 149 T HN 0.295 nan 8.240 nan 0.000 0.620 150 K N 0.405 120.814 120.400 0.016 0.000 2.568 150 K HA 0.558 4.876 4.320 -0.003 0.000 0.273 150 K C -1.199 175.407 176.600 0.010 0.000 0.951 150 K CA -0.577 55.717 56.287 0.011 0.000 0.854 150 K CB 2.468 34.980 32.500 0.020 0.000 1.424 150 K HN 0.095 nan 8.250 nan 0.000 0.427 151 V N 3.868 123.790 119.914 0.013 0.000 2.529 151 V HA -0.029 4.090 4.120 -0.003 0.000 0.292 151 V C 0.789 176.921 176.094 0.062 0.000 1.028 151 V CA 0.475 62.816 62.300 0.069 0.000 1.074 151 V CB 0.948 32.858 31.823 0.145 0.000 0.958 151 V HN 0.789 nan 8.190 nan 0.000 0.481 152 D N 3.823 124.250 120.400 0.046 0.000 2.149 152 D HA 0.167 4.805 4.640 -0.003 0.000 0.206 152 D C 0.403 176.707 176.300 0.005 0.000 0.967 152 D CA 1.323 55.329 54.000 0.010 0.000 0.848 152 D CB 0.646 41.431 40.800 -0.025 0.000 0.998 152 D HN 0.432 nan 8.370 nan 0.000 0.474 153 I N 0.438 121.012 120.570 0.007 0.000 2.499 153 I HA 0.418 4.586 4.170 -0.003 0.000 0.288 153 I C -0.939 175.181 176.117 0.005 0.000 1.048 153 I CA -0.872 60.418 61.300 -0.017 0.000 1.062 153 I CB 2.437 40.397 38.000 -0.067 0.000 1.238 153 I HN -0.202 nan 8.210 nan 0.000 0.426 154 A N 7.407 130.227 122.820 -0.000 0.000 2.304 154 A HA 0.816 5.134 4.320 -0.003 0.000 0.314 154 A C -0.767 176.773 177.584 -0.073 0.000 1.187 154 A CA -0.398 51.626 52.037 -0.022 0.000 0.810 154 A CB 0.640 19.658 19.000 0.030 0.000 1.183 154 A HN 0.675 nan 8.150 nan 0.000 0.487 155 I N 3.313 123.849 120.570 -0.057 0.000 2.312 155 I HA 0.404 4.572 4.170 -0.003 0.000 0.290 155 I C -0.638 175.441 176.117 -0.064 0.000 1.008 155 I CA -0.021 61.260 61.300 -0.032 0.000 1.226 155 I CB 1.063 39.124 38.000 0.102 0.000 1.371 155 I HN 0.525 nan 8.210 nan 0.000 0.468 156 L N 5.337 126.452 121.223 -0.179 0.000 2.371 156 L HA 0.813 5.151 4.340 -0.003 0.000 0.262 156 L C 0.285 177.118 176.870 -0.062 0.000 1.006 156 L CA -0.551 54.150 54.840 -0.231 0.000 0.818 156 L CB 2.184 43.845 42.059 -0.662 0.000 1.354 156 L HN 0.612 nan 8.230 nan 0.000 0.415 160 S N -0.851 114.830 115.700 -0.032 0.000 2.507 160 S HA -0.048 4.420 4.470 -0.003 0.000 0.235 160 S C 1.188 175.633 174.600 -0.258 0.000 0.988 160 S CA 1.785 59.893 58.200 -0.153 0.000 0.944 160 S CB -0.057 63.114 63.200 -0.050 0.000 0.762 160 S HN 0.733 nan 8.310 nan 0.000 0.526 161 D N -0.115 120.259 120.400 -0.044 0.000 2.342 161 D HA 0.111 4.750 4.640 -0.003 0.000 0.221 161 D C 0.193 176.628 176.300 0.224 0.000 1.101 161 D CA -0.619 53.434 54.000 0.089 0.000 0.837 161 D CB -0.992 39.969 40.800 0.269 0.000 0.938 161 D HN 0.333 nan 8.370 nan 0.000 0.508 162 F N -0.203 119.868 119.950 0.203 0.000 2.794 162 F HA -0.275 4.251 4.527 -0.002 0.000 0.335 162 F C 0.929 176.819 175.800 0.150 0.000 0.653 162 F CA 0.512 58.621 58.000 0.181 0.000 1.266 162 F CB -2.643 36.503 39.000 0.243 0.000 1.666 162 F HN 0.414 nan 8.300 nan 0.000 0.314 163 H N 2.577 121.740 119.070 0.154 0.000 2.690 163 H HA 0.640 5.194 4.556 -0.003 0.000 0.365 163 H C 0.372 175.732 175.328 0.054 0.000 1.142 163 H CA 0.420 56.465 56.048 -0.005 0.000 1.417 163 H CB 1.268 30.801 29.762 -0.382 0.000 1.446 163 H HN 0.519 nan 8.280 nan 0.000 0.599 164 I N -1.190 119.375 120.570 -0.007 0.000 2.934 164 I HA 0.643 4.812 4.170 -0.003 0.000 0.306 164 I C 0.509 176.679 176.117 0.087 0.000 1.110 164 I CA -0.458 60.867 61.300 0.042 0.000 1.019 164 I CB 1.991 40.158 38.000 0.279 0.000 1.227 164 I HN 0.953 nan 8.210 nan 0.000 0.434 165 A N 3.928 126.810 122.820 0.104 0.000 5.483 165 A HA -0.247 4.071 4.320 -0.003 0.000 0.309 165 A C 0.845 178.535 177.584 0.176 0.000 1.898 165 A CA 1.310 53.439 52.037 0.154 0.000 0.716 165 A CB -2.185 16.922 19.000 0.178 0.000 1.309 165 A HN 1.066 nan 8.150 nan 0.000 0.380 166 S N -0.140 115.664 115.700 0.174 0.000 2.525 166 S HA 0.524 4.992 4.470 -0.003 0.000 0.242 166 S C -0.344 174.291 174.600 0.058 0.000 1.164 166 S CA -0.100 58.161 58.200 0.102 0.000 1.154 166 S CB -0.349 63.068 63.200 0.361 0.000 0.875 166 S HN 0.491 nan 8.310 nan 0.000 0.482 167 L N 2.292 123.507 121.223 -0.014 0.000 2.315 167 L HA 0.461 4.799 4.340 -0.003 0.000 0.278 167 L C -0.917 175.940 176.870 -0.022 0.000 1.088 167 L CA -0.270 54.609 54.840 0.064 0.000 0.899 167 L CB -0.154 41.976 42.059 0.117 0.000 1.277 167 L HN 0.259 nan 8.230 nan 0.000 0.431 168 F N 3.508 123.540 119.950 0.137 0.000 2.411 168 F HA 0.375 4.900 4.527 -0.003 0.000 0.355 168 F C -1.729 174.116 175.800 0.075 0.000 1.117 168 F CA -2.453 55.607 58.000 0.100 0.000 1.139 168 F CB 0.652 39.654 39.000 0.004 0.000 1.120 168 F HN 0.244 nan 8.300 nan 0.000 0.493 169 P HA -0.120 nan 4.420 nan 0.000 0.264 169 P C -0.426 176.936 177.300 0.104 0.000 1.183 169 P CA 0.087 63.249 63.100 0.104 0.000 0.763 169 P CB 0.414 32.162 31.700 0.080 0.000 0.807 170 N N 3.378 122.092 118.700 0.024 0.000 2.430 170 N HA 0.082 4.821 4.740 -0.003 0.000 0.265 170 N C 1.070 176.553 175.510 -0.045 0.000 1.100 170 N CA 0.056 53.022 53.050 -0.140 0.000 0.961 170 N CB 0.255 38.433 38.487 -0.514 0.000 1.075 170 N HN 0.262 nan 8.380 nan 0.000 0.478 171 I N 3.075 123.638 120.570 -0.012 0.000 2.226 171 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 171 I C 1.725 177.887 176.117 0.075 0.000 1.100 171 I CA 0.923 62.257 61.300 0.057 0.000 1.374 171 I CB -0.245 37.791 38.000 0.059 0.000 1.057 171 I HN 0.490 nan 8.210 nan 0.000 0.413 172 F N 1.308 121.214 119.950 -0.073 0.000 2.102 172 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 172 F C 2.165 178.102 175.800 0.228 0.000 1.105 172 F CA 1.536 59.548 58.000 0.020 0.000 1.239 172 F CB -0.357 38.631 39.000 -0.020 0.000 0.991 172 F HN -0.089 nan 8.300 nan 0.000 0.474 173 F N 0.670 120.593 119.950 -0.045 0.000 2.095 173 F HA -0.228 4.296 4.527 -0.004 0.000 0.298 173 F C 2.635 178.371 175.800 -0.106 0.000 1.104 173 F CA 1.354 59.286 58.000 -0.114 0.000 1.232 173 F CB -1.857 37.136 39.000 -0.011 0.000 0.987 173 F HN 0.111 nan 8.300 nan 0.000 0.475 174 N N 1.151 119.938 118.700 0.145 0.000 2.058 174 N HA -0.176 4.562 4.740 -0.003 0.000 0.191 174 N C 2.021 177.516 175.510 -0.025 0.000 1.037 174 N CA 1.442 54.519 53.050 0.045 0.000 0.848 174 N CB -0.353 38.175 38.487 0.069 0.000 1.021 174 N HN 0.246 nan 8.380 nan 0.000 0.422 175 I N -0.074 120.471 120.570 -0.042 0.000 2.226 175 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 175 I C 1.399 177.491 176.117 -0.042 0.000 1.100 175 I CA 0.582 61.817 61.300 -0.109 0.000 1.374 175 I CB -0.440 37.386 38.000 -0.290 0.000 1.057 175 I HN 0.160 nan 8.210 nan 0.000 0.413 179 N N -0.685 118.063 118.700 0.080 0.000 2.529 179 N HA 0.170 4.909 4.740 -0.003 0.000 0.231 179 N C 0.569 175.959 175.510 -0.200 0.000 1.072 179 N CA 0.408 53.460 53.050 0.003 0.000 0.854 179 N CB 0.655 39.158 38.487 0.027 0.000 1.465 179 N HN 0.055 nan 8.380 nan 0.000 0.452 180 Y N 1.403 121.586 120.300 -0.194 0.000 2.558 180 Y HA 0.212 4.762 4.550 -0.001 0.000 0.273 180 Y C 0.909 176.597 175.900 -0.353 0.000 1.100 180 Y CA -0.168 57.713 58.100 -0.364 0.000 1.276 180 Y CB 0.093 38.044 38.460 -0.847 0.000 1.196 180 Y HN -0.065 nan 8.280 nan 0.000 0.527 181 Q N 2.109 121.784 119.800 -0.209 0.000 2.263 181 Q HA -0.020 4.319 4.340 -0.003 0.000 0.289 181 Q C 0.232 176.267 176.000 0.059 0.000 1.061 181 Q CA 0.508 56.323 55.803 0.019 0.000 0.927 181 Q CB -0.257 28.535 28.738 0.091 0.000 1.154 181 Q HN 0.311 nan 8.270 nan 0.000 0.378 182 N N 2.545 121.294 118.700 0.083 0.000 2.693 182 N HA -0.244 4.495 4.740 -0.003 0.000 0.249 182 N C -0.943 174.622 175.510 0.092 0.000 1.119 182 N CA 1.240 54.340 53.050 0.082 0.000 0.717 182 N CB -1.614 36.914 38.487 0.069 0.000 1.071 182 N HN 0.683 nan 8.380 nan 0.000 0.555 183 S N -1.926 113.823 115.700 0.081 0.000 3.549 183 S HA -0.276 4.192 4.470 -0.003 0.000 0.366 183 S C 0.935 175.558 174.600 0.039 0.000 1.012 183 S CA 0.967 59.202 58.200 0.058 0.000 1.141 183 S CB -1.417 61.818 63.200 0.058 0.000 0.910 183 S HN 0.618 nan 8.310 nan 0.000 0.471 184 Y N 0.531 120.783 120.300 -0.080 0.000 2.242 184 Y HA 0.035 4.584 4.550 -0.003 0.000 0.291 184 Y C 1.558 177.360 175.900 -0.163 0.000 1.137 184 Y CA 1.951 60.000 58.100 -0.086 0.000 1.181 184 Y CB 0.036 38.472 38.460 -0.040 0.000 0.989 184 Y HN 0.555 nan 8.280 nan 0.000 0.527 185 I N -2.976 117.409 120.570 -0.308 0.000 3.873 185 I HA 0.026 4.194 4.170 -0.003 0.000 0.284 185 I C -0.664 175.014 176.117 -0.732 0.000 1.186 185 I CA -0.116 60.811 61.300 -0.622 0.000 1.362 185 I CB 0.329 37.917 38.000 -0.686 0.000 1.432 185 I HN -0.225 nan 8.210 nan 0.000 0.454 186 Y N 0.902 121.043 120.300 -0.266 0.000 2.549 186 Y HA 0.338 4.886 4.550 -0.002 0.000 0.339 186 Y C 0.108 175.941 175.900 -0.112 0.000 1.053 186 Y CA -1.614 56.343 58.100 -0.237 0.000 1.105 186 Y CB 0.493 38.702 38.460 -0.419 0.000 1.258 186 Y HN -0.108 nan 8.280 nan 0.000 0.478 187 D N 1.729 122.247 120.400 0.195 0.000 2.434 187 D HA -0.069 4.569 4.640 -0.003 0.000 0.252 187 D C 0.899 177.365 176.300 0.276 0.000 1.185 187 D CA 0.507 54.614 54.000 0.178 0.000 0.886 187 D CB 0.837 41.727 40.800 0.149 0.000 1.148 187 D HN 0.844 nan 8.370 nan 0.000 0.483 188 E N 1.637 121.966 120.200 0.216 0.000 2.204 188 E HA -0.183 4.166 4.350 -0.003 0.000 0.195 188 E C 1.467 178.187 176.600 0.199 0.000 0.990 188 E CA 0.917 57.452 56.400 0.224 0.000 0.821 188 E CB 0.237 30.034 29.700 0.160 0.000 0.750 188 E HN 0.476 nan 8.360 nan 0.000 0.477 189 S N -0.471 115.324 115.700 0.158 0.000 2.593 189 S HA -0.026 4.443 4.470 -0.003 0.000 0.217 189 S C 1.710 176.383 174.600 0.122 0.000 0.966 189 S CA 0.500 58.775 58.200 0.125 0.000 0.914 189 S CB 0.298 63.555 63.200 0.095 0.000 0.776 189 S HN 0.203 nan 8.310 nan 0.000 0.523 190 S N 0.655 116.451 115.700 0.160 0.000 2.603 190 S HA 0.339 4.807 4.470 -0.003 0.000 0.220 190 S C 0.313 174.986 174.600 0.121 0.000 0.967 190 S CA -0.522 57.769 58.200 0.150 0.000 0.920 190 S CB -0.556 62.765 63.200 0.200 0.000 0.773 190 S HN 0.681 nan 8.310 nan 0.000 0.529 191 I N -0.149 120.482 120.570 0.102 0.000 2.865 191 I HA 0.663 4.831 4.170 -0.003 0.000 0.302 191 I C -1.136 175.035 176.117 0.089 0.000 1.140 191 I CA -0.747 60.576 61.300 0.039 0.000 1.021 191 I CB 2.042 39.955 38.000 -0.146 0.000 1.233 191 I HN 0.012 nan 8.210 nan 0.000 0.427 192 K N 6.176 126.620 120.400 0.073 0.000 2.621 192 K HA 0.643 4.962 4.320 -0.003 0.000 0.233 192 K C -1.520 175.111 176.600 0.052 0.000 0.972 192 K CA -0.417 55.910 56.287 0.067 0.000 0.988 192 K CB 0.993 33.517 32.500 0.041 0.000 1.187 192 K HN 0.411 nan 8.250 nan 0.000 0.471 193 V N 1.233 121.185 119.914 0.064 0.000 2.607 193 V HA 0.773 4.892 4.120 -0.003 0.000 0.289 193 V C 0.630 176.717 176.094 -0.012 0.000 1.053 193 V CA -0.468 61.848 62.300 0.027 0.000 0.996 193 V CB 1.436 33.240 31.823 -0.032 0.000 0.995 193 V HN 0.977 nan 8.190 nan 0.000 0.476 194 A N 4.310 127.109 122.820 -0.035 0.000 2.365 194 A HA 0.633 4.951 4.320 -0.003 0.000 0.318 194 A C -0.177 177.388 177.584 -0.031 0.000 1.091 194 A CA -0.826 51.191 52.037 -0.034 0.000 0.763 194 A CB 0.928 19.905 19.000 -0.038 0.000 1.248 194 A HN 0.786 nan 8.150 nan 0.000 0.442 200 S N 0.182 115.834 115.700 -0.081 0.000 2.593 200 S HA 0.320 4.788 4.470 -0.003 0.000 0.269 200 S C 0.474 174.988 174.600 -0.143 0.000 1.334 200 S CA -0.233 57.912 58.200 -0.091 0.000 1.015 200 S CB 0.414 63.564 63.200 -0.083 0.000 0.912 200 S HN 0.673 nan 8.310 nan 0.000 0.541 201 D N 1.466 121.781 120.400 -0.142 0.000 2.149 201 D HA -0.117 4.522 4.640 -0.003 0.000 0.198 201 D C 1.537 177.707 176.300 -0.216 0.000 0.990 201 D CA 1.286 55.160 54.000 -0.210 0.000 0.839 201 D CB -0.453 40.235 40.800 -0.186 0.000 0.948 201 D HN 0.552 nan 8.370 nan 0.000 0.460 202 N N 0.815 119.443 118.700 -0.120 0.000 2.120 202 N HA -0.124 4.615 4.740 -0.003 0.000 0.188 202 N C 1.248 176.728 175.510 -0.051 0.000 1.024 202 N CA 0.905 53.944 53.050 -0.018 0.000 0.852 202 N CB -0.275 38.232 38.487 0.033 0.000 1.003 202 N HN 0.206 nan 8.380 nan 0.000 0.424 203 D N 0.442 120.782 120.400 -0.101 0.000 2.144 203 D HA -0.037 4.602 4.640 -0.003 0.000 0.200 203 D C 1.484 177.666 176.300 -0.196 0.000 0.978 203 D CA 0.667 54.604 54.000 -0.106 0.000 0.833 203 D CB -0.285 40.460 40.800 -0.092 0.000 0.961 203 D HN 0.197 nan 8.370 nan 0.000 0.470 204 N N 0.470 118.944 118.700 -0.376 0.000 2.188 204 N HA -0.100 4.638 4.740 -0.003 0.000 0.184 204 N C 1.875 177.016 175.510 -0.615 0.000 1.018 204 N CA 0.205 52.842 53.050 -0.687 0.000 0.858 204 N CB -0.327 37.330 38.487 -1.384 0.000 0.989 204 N HN 0.152 nan 8.380 nan 0.000 0.426 205 L N 1.857 122.816 121.223 -0.440 0.000 2.079 205 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 205 L C 1.207 178.047 176.870 -0.051 0.000 1.081 205 L CA 1.766 56.538 54.840 -0.113 0.000 0.752 205 L CB -0.593 41.424 42.059 -0.070 0.000 0.896 205 L HN -0.005 nan 8.230 nan 0.000 0.433 206 D N -0.564 119.798 120.400 -0.064 0.000 2.311 206 D HA -0.154 4.484 4.640 -0.003 0.000 0.212 206 D C 2.141 178.435 176.300 -0.010 0.000 0.972 206 D CA 1.109 55.097 54.000 -0.019 0.000 0.887 206 D CB -0.071 40.727 40.800 -0.005 0.000 0.915 206 D HN 0.410 nan 8.370 nan 0.000 0.497 207 L N -0.042 121.169 121.223 -0.021 0.000 2.478 207 L HA 0.042 4.381 4.340 -0.003 0.000 0.223 207 L C 0.770 177.661 176.870 0.034 0.000 1.140 207 L CA 0.055 54.896 54.840 0.002 0.000 0.842 207 L CB -0.033 42.024 42.059 -0.004 0.000 0.953 207 L HN -0.105 nan 8.230 nan 0.000 0.452 208 L N 1.198 122.467 121.223 0.077 0.000 2.407 208 L HA 0.059 4.398 4.340 -0.003 0.000 0.282 208 L C 0.908 177.880 176.870 0.170 0.000 1.110 208 L CA 0.250 55.193 54.840 0.172 0.000 0.863 208 L CB 0.354 42.522 42.059 0.182 0.000 1.207 208 L HN 0.137 nan 8.230 nan 0.000 0.454 209 K N 1.100 121.587 120.400 0.145 0.000 2.358 209 K HA 0.132 4.451 4.320 -0.003 0.000 0.197 209 K C 0.215 176.721 176.600 -0.157 0.000 1.025 209 K CA -0.206 56.073 56.287 -0.014 0.000 1.104 209 K CB 0.662 33.152 32.500 -0.017 0.000 0.855 209 K HN 0.490 nan 8.250 nan 0.000 0.531 210 E N -0.180 119.921 120.200 -0.164 0.000 2.312 210 E HA 0.066 4.414 4.350 -0.003 0.000 0.259 210 E C 0.513 176.825 176.600 -0.481 0.000 1.122 210 E CA -0.025 56.103 56.400 -0.454 0.000 0.922 210 E CB 0.341 29.451 29.700 -0.984 0.000 1.109 210 E HN 0.094 nan 8.360 nan 0.000 0.442 211 Y N -0.681 119.399 120.300 -0.367 0.000 2.476 211 Y HA 0.105 4.654 4.550 -0.002 0.000 0.283 211 Y C 0.699 176.450 175.900 -0.248 0.000 1.109 211 Y CA 0.189 58.134 58.100 -0.259 0.000 1.246 211 Y CB 0.911 39.212 38.460 -0.265 0.000 1.068 211 Y HN 0.041 nan 8.280 nan 0.000 0.552 212 V N -0.362 119.444 119.914 -0.181 0.000 2.760 212 V HA 0.348 4.466 4.120 -0.003 0.000 0.309 212 V C -1.447 174.563 176.094 -0.139 0.000 1.077 212 V CA -1.266 61.004 62.300 -0.049 0.000 0.910 212 V CB 1.800 33.662 31.823 0.066 0.000 1.008 212 V HN -0.087 nan 8.190 nan 0.000 0.424 213 Y N 2.654 123.131 120.300 0.295 0.000 2.576 213 Y HA 0.608 5.157 4.550 -0.002 0.000 0.346 213 Y C -0.422 175.671 175.900 0.322 0.000 1.018 213 Y CA -1.188 57.099 58.100 0.313 0.000 1.050 213 Y CB 1.807 40.430 38.460 0.271 0.000 1.280 213 Y HN 0.603 nan 8.280 nan 0.000 0.474 214 F N 3.004 123.132 119.950 0.297 0.000 2.438 214 F HA 0.525 5.051 4.527 -0.002 0.000 0.356 214 F C 0.087 176.006 175.800 0.199 0.000 1.099 214 F CA -0.675 57.431 58.000 0.177 0.000 1.185 214 F CB 0.086 39.141 39.000 0.091 0.000 1.115 214 F HN 0.503 nan 8.300 nan 0.000 0.526 215 T N 1.752 116.327 114.554 0.035 0.000 2.901 215 T HA 0.813 5.162 4.350 -0.003 0.000 0.293 215 T C -0.372 174.174 174.700 -0.257 0.000 1.084 215 T CA -0.588 61.423 62.100 -0.149 0.000 1.008 215 T CB 1.671 70.656 68.868 0.195 0.000 1.170 215 T HN 0.745 nan 8.240 nan 0.000 0.509 216 T N -1.665 112.716 114.554 -0.288 0.000 2.906 216 T HA 0.806 5.155 4.350 -0.003 0.000 0.295 216 T C -0.263 174.160 174.700 -0.462 0.000 1.075 216 T CA -0.617 61.311 62.100 -0.286 0.000 1.005 216 T CB 1.928 70.630 68.868 -0.277 0.000 1.136 216 T HN 0.977 nan 8.240 nan 0.000 0.498 217 T N 0.265 114.530 114.554 -0.481 0.000 2.598 217 T HA 0.518 4.866 4.350 -0.003 0.000 0.289 217 T C -0.901 173.640 174.700 -0.264 0.000 1.056 217 T CA -0.567 61.155 62.100 -0.629 0.000 1.088 217 T CB 0.741 68.876 68.868 -1.221 0.000 1.519 217 T HN 1.050 nan 8.240 nan 0.000 0.488 218 N N 0.998 119.590 118.700 -0.181 0.000 2.399 218 N HA 0.237 4.975 4.740 -0.003 0.000 0.250 218 N C 0.427 175.948 175.510 0.018 0.000 1.272 218 N CA -0.180 52.843 53.050 -0.046 0.000 0.928 218 N CB 0.181 38.670 38.487 0.003 0.000 1.158 218 N HN 0.487 nan 8.380 nan 0.000 0.463 219 N N -0.586 118.148 118.700 0.058 0.000 2.331 219 N HA -0.035 4.704 4.740 -0.003 0.000 0.180 219 N C 0.651 176.220 175.510 0.098 0.000 1.019 219 N CA 0.499 53.592 53.050 0.072 0.000 0.881 219 N CB -0.296 38.232 38.487 0.067 0.000 0.972 219 N HN 0.576 nan 8.380 nan 0.000 0.435 220 F N 1.391 121.340 119.950 -0.001 0.000 2.186 220 F HA -0.097 4.429 4.527 -0.003 0.000 0.299 220 F C 1.024 176.829 175.800 0.009 0.000 1.090 220 F CA 1.201 59.202 58.000 0.001 0.000 1.307 220 F CB 0.141 39.140 39.000 -0.002 0.000 1.019 220 F HN -0.028 nan 8.300 nan 0.000 0.489 221 D N 0.060 120.566 120.400 0.177 0.000 2.328 221 D HA 0.126 4.764 4.640 -0.003 0.000 0.221 221 D C -0.307 176.034 176.300 0.069 0.000 1.072 221 D CA 0.614 54.689 54.000 0.125 0.000 0.850 221 D CB 0.192 41.098 40.800 0.177 0.000 0.922 221 D HN -0.012 nan 8.370 nan 0.000 0.516 222 V N 1.333 121.269 119.914 0.037 0.000 3.283 222 V HA -0.242 3.876 4.120 -0.003 0.000 0.461 222 V C 1.511 177.659 176.094 0.090 0.000 0.682 222 V CA 0.049 62.391 62.300 0.070 0.000 1.989 222 V CB -1.079 30.808 31.823 0.107 0.000 2.451 222 V HN 0.287 nan 8.190 nan 0.000 0.496 223 R N 4.053 124.605 120.500 0.087 0.000 2.073 223 R HA -0.051 4.288 4.340 -0.003 0.000 0.234 223 R C 0.875 177.248 176.300 0.121 0.000 1.134 223 R CA 1.687 57.823 56.100 0.061 0.000 0.952 223 R CB 0.187 30.531 30.300 0.073 0.000 0.850 223 R HN 0.725 nan 8.270 nan 0.000 0.433 224 K N 1.552 122.105 120.400 0.256 0.000 2.258 224 K HA 0.217 4.535 4.320 -0.003 0.000 0.284 224 K C -0.533 176.310 176.600 0.405 0.000 1.051 224 K CA -0.434 56.111 56.287 0.431 0.000 0.923 224 K CB 1.224 33.998 32.500 0.458 0.000 1.046 224 K HN 0.088 nan 8.250 nan 0.000 0.474 225 R N 2.385 123.144 120.500 0.433 0.000 2.807 225 R HA 0.537 4.876 4.340 -0.003 0.000 0.276 225 R C -0.424 176.130 176.300 0.424 0.000 0.979 225 R CA -0.916 55.421 56.100 0.396 0.000 0.928 225 R CB 1.120 31.657 30.300 0.395 0.000 1.191 225 R HN 0.522 nan 8.270 nan 0.000 0.471 226 I N 0.071 120.854 120.570 0.355 0.000 2.433 226 I HA 0.374 4.542 4.170 -0.003 0.000 0.292 226 I C 0.111 176.444 176.117 0.359 0.000 1.001 226 I CA -0.388 61.116 61.300 0.340 0.000 1.119 226 I CB 2.316 40.470 38.000 0.258 0.000 1.289 226 I HN 0.364 nan 8.210 nan 0.000 0.438 227 T N 5.382 120.166 114.554 0.385 0.000 2.912 227 T HA 0.522 4.870 4.350 -0.003 0.000 0.299 227 T C -0.540 174.378 174.700 0.363 0.000 1.052 227 T CA -0.607 61.714 62.100 0.368 0.000 0.996 227 T CB 1.277 70.344 68.868 0.331 0.000 1.070 227 T HN 0.423 nan 8.240 nan 0.000 0.465 228 V N 3.422 123.546 119.914 0.350 0.000 3.096 228 V HA 0.634 4.752 4.120 -0.003 0.000 0.306 228 V C 0.717 176.963 176.094 0.253 0.000 1.088 228 V CA -0.305 62.153 62.300 0.264 0.000 1.129 228 V CB 0.524 32.518 31.823 0.286 0.000 1.014 228 V HN 1.047 nan 8.190 nan 0.000 0.486 229 S N 3.282 119.099 115.700 0.194 0.000 2.603 229 S HA 0.276 4.744 4.470 -0.003 0.000 0.268 229 S C 0.725 175.416 174.600 0.151 0.000 1.317 229 S CA -0.057 58.278 58.200 0.223 0.000 1.012 229 S CB 1.159 64.458 63.200 0.164 0.000 0.926 229 S HN 1.087 nan 8.310 nan 0.000 0.539 230 L N 1.211 122.498 121.223 0.107 0.000 2.079 230 L HA -0.057 4.282 4.340 -0.003 0.000 0.210 230 L C 2.024 178.914 176.870 0.033 0.000 1.081 230 L CA 2.325 57.180 54.840 0.024 0.000 0.752 230 L CB -1.155 40.813 42.059 -0.151 0.000 0.896 230 L HN 0.998 nan 8.230 nan 0.000 0.433 231 D N -1.151 119.248 120.400 -0.001 0.000 2.097 231 D HA -0.247 4.391 4.640 -0.003 0.000 0.195 231 D C 2.169 178.514 176.300 0.075 0.000 0.989 231 D CA 1.465 55.501 54.000 0.060 0.000 0.827 231 D CB -0.159 40.630 40.800 -0.018 0.000 0.966 231 D HN 0.267 nan 8.370 nan 0.000 0.456 232 L N 0.290 121.527 121.223 0.023 0.000 1.990 232 L HA -0.156 4.183 4.340 -0.003 0.000 0.213 232 L C 2.268 179.204 176.870 0.111 0.000 1.072 232 L CA 1.647 56.511 54.840 0.041 0.000 0.755 232 L CB -0.660 41.424 42.059 0.041 0.000 0.889 232 L HN 0.223 nan 8.230 nan 0.000 0.432 233 L N -1.039 120.278 121.223 0.157 0.000 2.046 233 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 233 L C 2.537 179.509 176.870 0.171 0.000 1.077 233 L CA 1.314 56.262 54.840 0.180 0.000 0.747 233 L CB -1.460 40.714 42.059 0.193 0.000 0.896 233 L HN 0.491 nan 8.230 nan 0.000 0.432 234 G N -0.057 108.879 108.800 0.228 0.000 2.442 234 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.219 234 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.219 234 G C 1.318 176.259 174.900 0.069 0.000 1.141 234 G CA 0.769 45.974 45.100 0.175 0.000 0.763 234 G HN 0.347 nan 8.290 nan 0.000 0.554 235 N N 1.081 119.829 118.700 0.080 0.000 2.515 235 N HA 0.136 4.874 4.740 -0.003 0.000 0.185 235 N C 1.136 176.674 175.510 0.047 0.000 1.109 235 N CA 0.522 53.599 53.050 0.045 0.000 0.903 235 N CB -0.059 38.451 38.487 0.038 0.000 0.969 235 N HN 0.346 nan 8.380 nan 0.000 0.450 236 A N 0.713 123.575 122.820 0.069 0.000 2.540 236 A HA 0.131 4.449 4.320 -0.003 0.000 0.239 236 A C 1.499 179.110 177.584 0.045 0.000 1.061 236 A CA 0.224 52.303 52.037 0.069 0.000 0.758 236 A CB 0.205 19.262 19.000 0.095 0.000 0.991 236 A HN 0.325 nan 8.150 nan 0.000 0.502 237 S N 1.274 116.994 115.700 0.034 0.000 2.428 237 S HA 0.049 4.517 4.470 -0.003 0.000 0.230 237 S C 0.831 175.445 174.600 0.023 0.000 1.014 237 S CA 1.053 59.266 58.200 0.022 0.000 0.957 237 S CB -0.184 63.024 63.200 0.012 0.000 0.784 237 S HN 1.279 nan 8.310 nan 0.000 0.499 238 S N 0.168 115.881 115.700 0.022 0.000 2.575 238 S HA 0.673 5.141 4.470 -0.003 0.000 0.278 238 S C -1.958 172.656 174.600 0.024 0.000 1.139 238 S CA -0.838 57.375 58.200 0.022 0.000 0.954 238 S CB 1.120 64.312 63.200 -0.013 0.000 1.054 238 S HN 0.307 nan 8.310 nan 0.000 0.483 239 K N 3.523 123.948 120.400 0.043 0.000 2.323 239 K HA 0.631 4.949 4.320 -0.003 0.000 0.259 239 K C -1.096 175.513 176.600 0.015 0.000 0.947 239 K CA -0.165 56.127 56.287 0.009 0.000 0.819 239 K CB 1.490 34.023 32.500 0.054 0.000 1.109 239 K HN 0.569 nan 8.250 nan 0.000 0.429 240 I N 3.746 124.276 120.570 -0.067 0.000 2.410 240 I HA 0.362 4.530 4.170 -0.003 0.000 0.286 240 I C -0.848 175.197 176.117 -0.120 0.000 1.009 240 I CA -0.759 60.544 61.300 0.006 0.000 1.111 240 I CB 0.728 38.771 38.000 0.072 0.000 1.262 240 I HN 0.374 nan 8.210 nan 0.000 0.443 241 F N 6.194 126.149 119.950 0.010 0.000 2.404 241 F HA 0.482 5.008 4.527 -0.003 0.000 0.339 241 F C 0.044 175.837 175.800 -0.011 0.000 1.105 241 F CA -0.456 57.535 58.000 -0.015 0.000 1.087 241 F CB 1.314 40.236 39.000 -0.129 0.000 1.143 241 F HN 0.200 nan 8.300 nan 0.000 0.491 242 L N 5.640 127.011 121.223 0.246 0.000 2.301 242 L HA 0.405 4.743 4.340 -0.003 0.000 0.278 242 L C -0.956 176.081 176.870 0.277 0.000 1.022 242 L CA -0.202 54.836 54.840 0.330 0.000 0.854 242 L CB 0.653 42.892 42.059 0.301 0.000 1.226 242 L HN 0.466 nan 8.230 nan 0.000 0.429 243 L N 4.364 125.716 121.223 0.215 0.000 2.408 243 L HA 0.305 4.644 4.340 -0.003 0.000 0.257 243 L C 0.222 176.967 176.870 -0.208 0.000 1.053 243 L CA -0.355 54.468 54.840 -0.028 0.000 0.922 243 L CB 0.780 42.769 42.059 -0.116 0.000 1.261 243 L HN 0.620 nan 8.230 nan 0.000 0.458 244 N N 0.352 118.760 118.700 -0.487 0.000 2.273 244 N HA 0.028 4.767 4.740 -0.003 0.000 0.231 244 N C -0.134 175.083 175.510 -0.489 0.000 1.134 244 N CA -0.281 52.243 53.050 -0.876 0.000 0.856 244 N CB 0.606 38.082 38.487 -1.684 0.000 1.068 244 N HN 0.451 nan 8.380 nan 0.000 0.510 245 S N -2.166 113.336 115.700 -0.331 0.000 2.618 245 S HA 0.368 4.836 4.470 -0.003 0.000 0.277 245 S C 0.892 175.323 174.600 -0.282 0.000 1.138 245 S CA -0.146 57.889 58.200 -0.274 0.000 0.844 245 S CB 1.126 64.205 63.200 -0.202 0.000 1.127 245 S HN 0.126 nan 8.310 nan 0.000 0.474 246 T N -1.397 112.949 114.554 -0.345 0.000 2.881 246 T HA -0.086 4.263 4.350 -0.003 0.000 0.270 246 T C 0.910 175.537 174.700 -0.121 0.000 1.068 246 T CA 1.684 63.518 62.100 -0.442 0.000 1.131 246 T CB -0.772 67.719 68.868 -0.628 0.000 0.871 246 T HN 0.559 nan 8.240 nan 0.000 0.479 247 D N 1.515 121.862 120.400 -0.089 0.000 2.117 247 D HA 0.003 4.641 4.640 -0.003 0.000 0.197 247 D C 2.244 178.551 176.300 0.011 0.000 0.987 247 D CA 1.049 55.039 54.000 -0.017 0.000 0.829 247 D CB -0.141 40.639 40.800 -0.033 0.000 0.961 247 D HN 0.482 nan 8.370 nan 0.000 0.460 248 K N -0.013 120.371 120.400 -0.026 0.000 2.057 248 K HA 0.003 4.322 4.320 -0.003 0.000 0.206 248 K C 2.225 178.875 176.600 0.084 0.000 1.050 248 K CA 0.527 56.822 56.287 0.012 0.000 0.935 248 K CB -0.038 32.436 32.500 -0.043 0.000 0.715 248 K HN 0.156 nan 8.250 nan 0.000 0.439 249 L N 0.955 122.190 121.223 0.020 0.000 2.156 249 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 249 L C 1.719 178.815 176.870 0.376 0.000 1.095 249 L CA 0.849 55.733 54.840 0.074 0.000 0.770 249 L CB -0.410 41.547 42.059 -0.169 0.000 0.914 249 L HN 0.142 nan 8.230 nan 0.000 0.439 250 D N 0.428 121.022 120.400 0.323 0.000 2.117 250 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 250 D C 2.395 178.846 176.300 0.252 0.000 0.987 250 D CA 1.187 55.361 54.000 0.289 0.000 0.829 250 D CB -0.141 40.788 40.800 0.215 0.000 0.961 250 D HN 0.236 nan 8.370 nan 0.000 0.460 251 L N -0.155 121.203 121.223 0.224 0.000 2.046 251 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 251 L C 2.519 179.617 176.870 0.379 0.000 1.077 251 L CA 0.906 55.887 54.840 0.235 0.000 0.747 251 L CB -0.207 41.899 42.059 0.079 0.000 0.896 251 L HN 0.258 nan 8.230 nan 0.000 0.432 252 W N 1.559 122.977 121.300 0.195 0.000 2.355 252 W HA -0.260 4.399 4.660 -0.001 0.000 0.309 252 W C 2.543 179.176 176.519 0.189 0.000 1.206 252 W CA 1.970 59.437 57.345 0.204 0.000 1.284 252 W CB -0.046 29.550 29.460 0.227 0.000 1.145 252 W HN 0.168 nan 8.180 nan 0.000 0.502 253 K N 0.885 121.522 120.400 0.395 0.000 2.026 253 K HA -0.228 4.090 4.320 -0.003 0.000 0.208 253 K C 1.190 177.799 176.600 0.015 0.000 1.048 253 K CA 1.343 57.728 56.287 0.163 0.000 0.929 253 K CB -0.473 32.121 32.500 0.157 0.000 0.713 253 K HN -0.053 nan 8.250 nan 0.000 0.439 257 L N 0.911 121.964 121.223 -0.283 0.000 2.056 257 L HA -0.130 4.209 4.340 -0.003 0.000 0.207 257 L C 2.229 178.976 176.870 -0.204 0.000 1.078 257 L CA 1.761 56.449 54.840 -0.254 0.000 0.749 257 L CB -0.193 41.747 42.059 -0.198 0.000 0.901 257 L HN 0.210 nan 8.230 nan 0.000 0.433 258 K N -0.706 119.530 120.400 -0.274 0.000 2.305 258 K HA -0.033 4.286 4.320 -0.003 0.000 0.199 258 K C 1.981 178.427 176.600 -0.257 0.000 1.047 258 K CA 1.213 57.355 56.287 -0.243 0.000 0.976 258 K CB 0.101 32.434 32.500 -0.279 0.000 0.765 258 K HN 0.307 nan 8.250 nan 0.000 0.474 259 S N -0.538 114.932 115.700 -0.383 0.000 2.575 259 S HA -0.035 4.433 4.470 -0.003 0.000 0.215 259 S C 1.610 176.158 174.600 -0.087 0.000 0.966 259 S CA -0.289 57.754 58.200 -0.262 0.000 0.911 259 S CB -0.249 62.714 63.200 -0.396 0.000 0.780 259 S HN 0.288 nan 8.310 nan 0.000 0.514 260 Y N 2.748 122.932 120.300 -0.194 0.000 2.207 260 Y HA 0.103 4.652 4.550 -0.001 0.000 0.287 260 Y C 0.476 176.328 175.900 -0.080 0.000 1.156 260 Y CA 0.738 58.753 58.100 -0.141 0.000 1.182 260 Y CB -0.104 38.233 38.460 -0.205 0.000 0.979 260 Y HN 0.187 nan 8.280 nan 0.000 0.521 261 V N 2.147 121.995 119.914 -0.109 0.000 2.417 261 V HA 0.200 4.319 4.120 -0.003 0.000 0.291 261 V C -0.584 175.446 176.094 -0.106 0.000 1.024 261 V CA -1.056 61.154 62.300 -0.151 0.000 0.861 261 V CB 1.427 33.197 31.823 -0.089 0.000 0.985 261 V HN 0.245 nan 8.190 nan 0.000 0.436 262 D N 1.794 122.120 120.400 -0.124 0.000 2.689 262 D HA -0.149 4.490 4.640 -0.003 0.000 0.237 262 D C 0.116 176.341 176.300 -0.125 0.000 1.148 262 D CA 0.806 54.737 54.000 -0.115 0.000 0.656 262 D CB -0.508 40.241 40.800 -0.085 0.000 1.050 262 D HN 0.485 nan 8.370 nan 0.000 0.426 263 V N 0.919 120.740 119.914 -0.156 0.000 2.644 263 V HA -0.104 4.014 4.120 -0.003 0.000 0.305 263 V C 0.602 176.529 176.094 -0.279 0.000 1.053 263 V CA 0.204 62.407 62.300 -0.162 0.000 1.186 263 V CB 0.927 32.637 31.823 -0.189 0.000 0.895 263 V HN 0.298 nan 8.190 nan 0.000 0.490 264 N N 6.442 125.055 118.700 -0.144 0.000 2.485 264 N HA 0.236 4.974 4.740 -0.003 0.000 0.243 264 N C 0.145 175.595 175.510 -0.100 0.000 0.987 264 N CA -0.224 52.715 53.050 -0.185 0.000 0.940 264 N CB 0.625 39.011 38.487 -0.168 0.000 1.122 264 N HN 0.674 nan 8.380 nan 0.000 0.509 265 Y N 1.104 121.416 120.300 0.021 0.000 2.483 265 Y HA -0.105 4.444 4.550 -0.002 0.000 0.291 265 Y C 2.182 178.064 175.900 -0.030 0.000 1.143 265 Y CA 0.353 58.484 58.100 0.052 0.000 1.289 265 Y CB -0.438 38.080 38.460 0.096 0.000 0.983 265 Y HN 0.579 nan 8.280 nan 0.000 0.556 266 C N -0.680 118.640 119.300 0.033 0.000 2.472 266 C HA 0.011 4.469 4.460 -0.003 0.000 0.278 266 C C 2.352 177.275 174.990 -0.111 0.000 1.447 266 C CA 0.611 59.600 59.018 -0.047 0.000 1.773 266 C CB -1.296 26.369 27.740 -0.126 0.000 1.793 266 C HN 0.497 nan 8.230 nan 0.000 0.544 267 L N -2.544 118.555 121.223 -0.206 0.000 2.609 267 L HA 0.202 4.540 4.340 -0.003 0.000 0.230 267 L C -0.116 176.423 176.870 -0.552 0.000 1.064 267 L CA 0.615 55.203 54.840 -0.421 0.000 0.873 267 L CB 0.110 41.777 42.059 -0.653 0.000 1.139 267 L HN 0.214 nan 8.230 nan 0.000 0.490 268 Y N 0.122 120.425 120.300 0.005 0.000 2.562 268 Y HA 0.301 4.849 4.550 -0.003 0.000 0.363 268 Y C -1.768 174.215 175.900 0.138 0.000 0.991 268 Y CA -2.887 55.214 58.100 0.001 0.000 1.121 268 Y CB -0.079 38.304 38.460 -0.129 0.000 1.159 268 Y HN -0.085 nan 8.280 nan 0.000 0.651 269 P HA -0.192 nan 4.420 nan 0.000 0.220 269 P C 1.458 178.957 177.300 0.331 0.000 1.148 269 P CA 1.625 64.892 63.100 0.278 0.000 0.803 269 P CB 0.397 32.226 31.700 0.215 0.000 0.782 270 A N 0.146 123.149 122.820 0.305 0.000 1.978 270 A HA -0.137 4.181 4.320 -0.003 0.000 0.220 270 A C 2.392 180.090 177.584 0.191 0.000 1.170 270 A CA 1.830 54.031 52.037 0.273 0.000 0.636 270 A CB -1.653 17.326 19.000 -0.035 0.000 0.810 270 A HN 0.107 nan 8.150 nan 0.000 0.448 271 V N -1.717 118.302 119.914 0.175 0.000 2.548 271 V HA -0.236 3.882 4.120 -0.003 0.000 0.249 271 V C 2.246 178.513 176.094 0.288 0.000 1.055 271 V CA 1.756 64.179 62.300 0.204 0.000 1.065 271 V CB -1.089 30.860 31.823 0.210 0.000 0.681 271 V HN 0.705 nan 8.190 nan 0.000 0.462 272 Y N 0.814 121.177 120.300 0.105 0.000 2.165 272 Y HA -0.232 4.316 4.550 -0.003 0.000 0.286 272 Y C 2.210 178.039 175.900 -0.119 0.000 1.155 272 Y CA 1.692 59.562 58.100 -0.383 0.000 1.164 272 Y CB -0.177 38.014 38.460 -0.449 0.000 0.978 272 Y HN 0.137 nan 8.280 nan 0.000 0.513 273 L N -0.560 120.760 121.223 0.162 0.000 2.046 273 L HA -0.242 4.097 4.340 -0.003 0.000 0.208 273 L C 2.431 179.366 176.870 0.108 0.000 1.077 273 L CA 1.514 56.449 54.840 0.158 0.000 0.747 273 L CB -0.722 41.559 42.059 0.371 0.000 0.896 273 L HN 0.288 nan 8.230 nan 0.000 0.432 274 I N 0.234 120.903 120.570 0.165 0.000 2.127 274 I HA -0.332 3.836 4.170 -0.003 0.000 0.241 274 I C 2.083 178.231 176.117 0.050 0.000 1.075 274 I CA 1.479 62.868 61.300 0.149 0.000 1.334 274 I CB -0.416 37.691 38.000 0.180 0.000 1.040 274 I HN 0.282 nan 8.210 nan 0.000 0.405 275 D N 0.686 121.087 120.400 0.001 0.000 2.219 275 D HA -0.067 4.572 4.640 -0.003 0.000 0.205 275 D C 1.436 177.640 176.300 -0.159 0.000 0.970 275 D CA 0.784 54.750 54.000 -0.056 0.000 0.851 275 D CB -0.182 40.615 40.800 -0.005 0.000 0.943 275 D HN 0.373 nan 8.370 nan 0.000 0.488 279 T N 1.274 115.887 114.554 0.098 0.000 2.806 279 T HA 0.464 4.812 4.350 -0.003 0.000 0.290 279 T C 0.299 175.042 174.700 0.070 0.000 0.966 279 T CA 0.451 62.643 62.100 0.153 0.000 1.060 279 T CB 1.663 70.693 68.868 0.270 0.000 0.927 279 T HN -0.089 nan 8.240 nan 0.000 0.485 280 T N 2.602 117.203 114.554 0.079 0.000 2.863 280 T HA 0.597 4.945 4.350 -0.003 0.000 0.285 280 T C -0.623 174.047 174.700 -0.050 0.000 1.009 280 T CA -0.573 61.503 62.100 -0.040 0.000 0.989 280 T CB 1.464 70.382 68.868 0.083 0.000 1.004 280 T HN 0.329 nan 8.240 nan 0.000 0.455 281 V N 3.054 122.810 119.914 -0.263 0.000 2.483 281 V HA 0.451 4.570 4.120 -0.003 0.000 0.297 281 V C -0.273 175.736 176.094 -0.143 0.000 1.027 281 V CA -0.833 61.318 62.300 -0.249 0.000 0.855 281 V CB 1.825 33.307 31.823 -0.569 0.000 0.995 281 V HN 0.735 nan 8.190 nan 0.000 0.424 282 V N 4.181 124.060 119.914 -0.060 0.000 2.439 282 V HA 0.670 4.788 4.120 -0.003 0.000 0.282 282 V C 0.489 176.686 176.094 0.171 0.000 1.039 282 V CA -0.215 62.058 62.300 -0.046 0.000 0.913 282 V CB 1.648 33.312 31.823 -0.266 0.000 0.983 282 V HN 1.041 nan 8.190 nan 0.000 0.460 283 T N 1.041 115.700 114.554 0.175 0.000 2.907 283 T HA 0.688 5.036 4.350 -0.003 0.000 0.292 283 T C -0.842 173.964 174.700 0.178 0.000 1.043 283 T CA -0.746 61.424 62.100 0.117 0.000 1.003 283 T CB 1.719 70.549 68.868 -0.063 0.000 1.084 283 T HN 0.818 nan 8.240 nan 0.000 0.483 284 C N 1.066 120.354 119.300 -0.019 0.000 2.701 284 C HA 0.856 5.315 4.460 -0.003 0.000 0.336 284 C C 1.093 175.955 174.990 -0.214 0.000 1.123 284 C CA 0.964 59.938 59.018 -0.072 0.000 1.326 284 C CB 0.548 28.229 27.740 -0.097 0.000 1.833 284 C HN 1.672 nan 8.230 nan 0.000 0.473 285 G N 2.996 111.679 108.800 -0.195 0.000 3.134 285 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.195 285 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.195 285 G C -0.851 173.834 174.900 -0.359 0.000 1.054 285 G CA 0.122 45.013 45.100 -0.349 0.000 0.828 285 G HN 0.645 nan 8.290 nan 0.000 0.462 286 Y N 2.161 122.441 120.300 -0.032 0.000 2.338 286 Y HA 0.652 5.200 4.550 -0.003 0.000 0.333 286 Y C 0.362 176.302 175.900 0.067 0.000 0.968 286 Y CA -0.920 57.205 58.100 0.041 0.000 1.123 286 Y CB 1.836 40.374 38.460 0.130 0.000 1.165 286 Y HN 0.042 nan 8.280 nan 0.000 0.452 287 T N 3.679 118.368 114.554 0.226 0.000 2.901 287 T HA 0.042 4.390 4.350 -0.003 0.000 0.301 287 T C 0.510 175.287 174.700 0.130 0.000 1.012 287 T CA -0.026 62.157 62.100 0.139 0.000 1.135 287 T CB -0.042 68.879 68.868 0.089 0.000 0.936 287 T HN 0.692 nan 8.240 nan 0.000 0.539 288 N N 1.265 120.027 118.700 0.103 0.000 2.714 288 N HA -0.234 4.504 4.740 -0.003 0.000 0.253 288 N C 0.336 175.885 175.510 0.065 0.000 1.024 288 N CA 0.404 53.493 53.050 0.067 0.000 0.726 288 N CB -1.470 37.034 38.487 0.027 0.000 0.908 288 N HN 0.782 nan 8.380 nan 0.000 0.542 289 Y N 0.868 121.157 120.300 -0.017 0.000 2.193 289 Y HA -0.052 4.496 4.550 -0.003 0.000 0.285 289 Y C -0.822 174.979 175.900 -0.164 0.000 1.166 289 Y CA 2.109 60.177 58.100 -0.052 0.000 1.181 289 Y CB -0.920 37.541 38.460 0.002 0.000 0.976 289 Y HN 0.334 nan 8.280 nan 0.000 0.520 290 P HA -0.181 nan 4.420 nan 0.000 0.220 290 P C 0.512 177.631 177.300 -0.301 0.000 1.148 290 P CA 1.223 64.036 63.100 -0.478 0.000 0.803 290 P CB -0.151 31.379 31.700 -0.283 0.000 0.782 294 E N 1.501 121.643 120.200 -0.098 0.000 2.114 294 E HA -0.259 4.090 4.350 -0.003 0.000 0.199 294 E C 0.924 177.488 176.600 -0.061 0.000 1.008 294 E CA 2.024 58.417 56.400 -0.012 0.000 0.810 294 E CB 0.098 29.776 29.700 -0.037 0.000 0.739 294 E HN 0.425 nan 8.360 nan 0.000 0.456 295 D N -0.112 120.197 120.400 -0.151 0.000 2.347 295 D HA -0.054 4.585 4.640 -0.003 0.000 0.215 295 D C 1.806 177.912 176.300 -0.324 0.000 0.976 295 D CA 0.400 54.291 54.000 -0.183 0.000 0.884 295 D CB 0.074 40.777 40.800 -0.161 0.000 0.915 295 D HN 0.283 nan 8.370 nan 0.000 0.526 296 I N 0.003 120.275 120.570 -0.497 0.000 2.264 296 I HA -0.285 3.883 4.170 -0.003 0.000 0.248 296 I C 1.483 176.935 176.117 -1.108 0.000 1.111 296 I CA 1.259 62.014 61.300 -0.908 0.000 1.382 296 I CB -0.170 37.118 38.000 -1.186 0.000 1.060 296 I HN 0.030 nan 8.210 nan 0.000 0.418 297 Y N -0.648 119.465 120.300 -0.313 0.000 2.442 297 Y HA 0.310 4.859 4.550 -0.003 0.000 0.250 297 Y C 0.647 176.515 175.900 -0.052 0.000 1.113 297 Y CA -0.291 57.717 58.100 -0.154 0.000 1.273 297 Y CB 0.024 38.466 38.460 -0.029 0.000 1.138 297 Y HN -0.190 nan 8.280 nan 0.000 0.522 298 V N 0.000 119.921 119.914 0.012 0.000 2.409 298 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 298 V CA 0.000 62.314 62.300 0.024 0.000 1.235 298 V CB 0.000 31.845 31.823 0.036 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556