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 1gm6_1_A DATA FIRST_RESID 8 DATA SEQUENCE VVTSNFDASK IAGEWYSILL ASDAKENIEE NGSMRVFVEH IRVLDNSSLA DATA SEQUENCE FKFQRKVNGE cTDFYAVCDK VGDGVYTVAY YGENKFRLLE VNYSDYVILH DATA SEQUENCE LVDVNGDKTF QLMEFYGRKP DVEPKLKDKF VEICQQYGII KENIIDLTKI DATA SEQUENCE DRcFQLRG 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.017 176.094 -0.129 0.000 1.182 8 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 8 V CB 0.000 31.826 31.823 0.005 0.000 1.184 9 V N 4.690 124.489 119.914 -0.192 0.000 2.304 9 V HA 0.501 4.616 4.120 -0.008 0.000 0.278 9 V C 1.368 177.322 176.094 -0.234 0.000 1.018 9 V CA 0.541 62.697 62.300 -0.240 0.000 0.814 9 V CB 0.918 32.557 31.823 -0.305 0.000 1.021 9 V HN 1.238 nan 8.190 nan 0.000 0.440 10 T N 0.518 114.941 114.554 -0.219 0.000 3.010 10 T HA 0.039 4.384 4.350 -0.008 0.000 0.252 10 T C 1.247 175.764 174.700 -0.306 0.000 1.047 10 T CA 0.998 63.034 62.100 -0.108 0.000 1.140 10 T CB 0.412 69.264 68.868 -0.026 0.000 0.885 10 T HN 0.557 nan 8.240 nan 0.000 0.464 11 S N 0.671 116.118 115.700 -0.421 0.000 2.607 11 S HA 0.265 4.730 4.470 -0.008 0.000 0.272 11 S C 0.158 174.233 174.600 -0.874 0.000 1.166 11 S CA -0.770 57.181 58.200 -0.414 0.000 1.021 11 S CB -0.210 62.859 63.200 -0.217 0.000 1.113 11 S HN 0.506 nan 8.310 nan 0.000 0.531 12 N N 1.215 119.645 118.700 -0.450 0.000 2.414 12 N HA 0.080 4.815 4.740 -0.008 0.000 0.268 12 N C -0.582 174.769 175.510 -0.264 0.000 1.286 12 N CA 0.435 53.267 53.050 -0.363 0.000 0.896 12 N CB -0.005 38.469 38.487 -0.022 0.000 1.093 12 N HN 0.372 nan 8.380 nan 0.000 0.480 13 F N 0.649 120.675 119.950 0.126 0.000 2.373 13 F HA 0.202 4.723 4.527 -0.009 0.000 0.302 13 F C 1.322 177.215 175.800 0.156 0.000 1.247 13 F CA -0.505 57.621 58.000 0.210 0.000 1.169 13 F CB 0.409 39.555 39.000 0.243 0.000 1.309 13 F HN 0.344 nan 8.300 nan 0.000 0.537 14 D N -1.245 119.381 120.400 0.375 0.000 2.627 14 D HA 0.670 5.306 4.640 -0.008 0.000 0.259 14 D C 0.040 176.419 176.300 0.131 0.000 1.164 14 D CA -0.174 53.914 54.000 0.146 0.000 1.087 14 D CB 1.962 42.740 40.800 -0.036 0.000 1.217 14 D HN 0.493 nan 8.370 nan 0.000 0.630 15 A N -0.908 121.931 122.820 0.033 0.000 1.996 15 A HA 0.060 4.375 4.320 -0.008 0.000 0.185 15 A C 1.614 179.195 177.584 -0.005 0.000 1.803 15 A CA 0.824 52.893 52.037 0.054 0.000 1.335 15 A CB -0.452 18.614 19.000 0.111 0.000 1.486 15 A HN 0.418 nan 8.150 nan 0.000 0.408 16 S N 0.991 116.669 115.700 -0.037 0.000 2.419 16 S HA -0.099 4.366 4.470 -0.008 0.000 0.233 16 S C 1.453 175.996 174.600 -0.096 0.000 1.016 16 S CA 1.484 59.657 58.200 -0.046 0.000 0.974 16 S CB -0.356 62.819 63.200 -0.043 0.000 0.786 16 S HN 0.525 nan 8.310 nan 0.000 0.492 17 K N 0.154 120.418 120.400 -0.226 0.000 2.444 17 K HA 0.334 4.649 4.320 -0.008 0.000 0.193 17 K C 1.089 177.559 176.600 -0.216 0.000 1.024 17 K CA 0.022 56.074 56.287 -0.391 0.000 1.077 17 K CB 0.118 32.047 32.500 -0.952 0.000 0.833 17 K HN 0.303 nan 8.250 nan 0.000 0.517 18 I N 0.446 121.015 120.570 -0.000 0.000 4.181 18 I HA 0.152 4.318 4.170 -0.008 0.000 0.331 18 I C 0.377 176.721 176.117 0.377 0.000 1.312 18 I CA 0.083 61.581 61.300 0.331 0.000 1.146 18 I CB -0.183 37.958 38.000 0.234 0.000 1.074 18 I HN -0.101 nan 8.210 nan 0.000 0.402 19 A N 0.657 123.571 122.820 0.156 0.000 2.409 19 A HA 0.531 4.846 4.320 -0.008 0.000 0.246 19 A C 0.812 178.449 177.584 0.087 0.000 1.099 19 A CA 0.775 52.881 52.037 0.115 0.000 0.789 19 A CB -0.294 18.728 19.000 0.037 0.000 1.053 19 A HN 0.698 nan 8.150 nan 0.000 0.503 20 G N -0.458 108.363 108.800 0.035 0.000 2.409 20 G HA2 0.127 4.083 3.960 -0.008 0.000 0.421 20 G HA3 0.127 4.083 3.960 -0.008 0.000 0.421 20 G C -0.914 173.915 174.900 -0.118 0.000 1.259 20 G CA -0.359 44.683 45.100 -0.098 0.000 1.011 20 G HN 0.857 nan 8.290 nan 0.000 0.497 21 E N -0.544 119.498 120.200 -0.263 0.000 2.301 21 E HA 0.570 4.915 4.350 -0.008 0.000 0.275 21 E C -0.749 175.589 176.600 -0.436 0.000 1.030 21 E CA 0.086 56.338 56.400 -0.246 0.000 0.852 21 E CB 1.315 30.885 29.700 -0.217 0.000 1.060 21 E HN 0.448 nan 8.360 nan 0.000 0.401 22 W N 0.898 122.055 121.300 -0.239 0.000 3.032 22 W HA 0.402 5.058 4.660 -0.007 0.000 0.341 22 W C -0.969 175.327 176.519 -0.373 0.000 1.202 22 W CA -0.646 56.607 57.345 -0.153 0.000 1.132 22 W CB 1.067 30.418 29.460 -0.181 0.000 1.465 22 W HN 0.345 nan 8.180 nan 0.000 0.576 23 Y N 0.553 121.008 120.300 0.258 0.000 2.425 23 Y HA 0.469 5.014 4.550 -0.008 0.000 0.344 23 Y C 0.184 176.227 175.900 0.238 0.000 0.969 23 Y CA -1.179 57.033 58.100 0.186 0.000 1.052 23 Y CB 2.186 40.760 38.460 0.190 0.000 1.215 23 Y HN 0.068 nan 8.280 nan 0.000 0.451 24 S N 3.315 119.214 115.700 0.330 0.000 2.499 24 S HA 0.362 4.828 4.470 -0.008 0.000 0.275 24 S C 0.765 175.609 174.600 0.407 0.000 1.257 24 S CA -0.180 58.247 58.200 0.380 0.000 1.050 24 S CB 0.226 63.633 63.200 0.345 0.000 0.937 24 S HN 0.647 nan 8.310 nan 0.000 0.490 25 I N 2.305 123.105 120.570 0.383 0.000 3.443 25 I HA 0.272 4.437 4.170 -0.008 0.000 0.277 25 I C -0.325 175.846 176.117 0.091 0.000 1.169 25 I CA 0.456 61.903 61.300 0.244 0.000 1.419 25 I CB 0.267 38.424 38.000 0.261 0.000 1.331 25 I HN 0.338 nan 8.210 nan 0.000 0.458 26 L N 1.413 122.642 121.223 0.011 0.000 2.370 26 L HA 0.625 4.961 4.340 -0.008 0.000 0.266 26 L C -1.422 175.421 176.870 -0.046 0.000 1.002 26 L CA -0.764 53.992 54.840 -0.140 0.000 0.818 26 L CB 2.881 44.601 42.059 -0.565 0.000 1.325 26 L HN -0.063 nan 8.230 nan 0.000 0.418 27 L N 2.109 123.381 121.223 0.082 0.000 2.505 27 L HA 0.895 5.230 4.340 -0.008 0.000 0.266 27 L C -1.172 175.819 176.870 0.201 0.000 0.954 27 L CA -0.043 54.886 54.840 0.148 0.000 0.852 27 L CB 1.847 43.955 42.059 0.082 0.000 1.282 27 L HN 0.719 nan 8.230 nan 0.000 0.403 28 A N 2.823 125.792 122.820 0.248 0.000 2.469 28 A HA 0.960 5.275 4.320 -0.008 0.000 0.299 28 A C -1.119 176.529 177.584 0.106 0.000 1.098 28 A CA -0.298 51.841 52.037 0.171 0.000 0.737 28 A CB 2.013 21.124 19.000 0.185 0.000 1.312 28 A HN 0.813 nan 8.150 nan 0.000 0.414 29 S N -0.134 115.606 115.700 0.066 0.000 2.563 29 S HA 0.405 4.870 4.470 -0.008 0.000 0.279 29 S C -0.467 174.159 174.600 0.044 0.000 1.155 29 S CA 0.040 58.277 58.200 0.062 0.000 0.928 29 S CB 1.148 64.347 63.200 -0.002 0.000 1.107 29 S HN 0.885 nan 8.310 nan 0.000 0.462 30 D N 2.658 123.107 120.400 0.083 0.000 2.392 30 D HA 0.118 4.753 4.640 -0.008 0.000 0.228 30 D C 0.576 176.890 176.300 0.024 0.000 1.003 30 D CA 0.663 54.702 54.000 0.064 0.000 0.917 30 D CB -0.070 40.788 40.800 0.096 0.000 0.890 30 D HN 0.592 nan 8.370 nan 0.000 0.532 31 A N 0.345 123.147 122.820 -0.030 0.000 3.258 31 A HA 0.299 4.615 4.320 -0.008 0.000 0.318 31 A C 1.075 178.552 177.584 -0.178 0.000 0.990 31 A CA -0.712 51.253 52.037 -0.121 0.000 0.885 31 A CB 0.102 18.971 19.000 -0.218 0.000 1.090 31 A HN 0.013 nan 8.150 nan 0.000 0.479 32 K N 0.645 120.986 120.400 -0.099 0.000 2.374 32 K HA -0.249 4.067 4.320 -0.008 0.000 0.202 32 K C 1.504 178.029 176.600 -0.125 0.000 1.044 32 K CA 2.060 58.295 56.287 -0.087 0.000 0.933 32 K CB 0.021 32.495 32.500 -0.044 0.000 0.745 32 K HN 0.779 nan 8.250 nan 0.000 0.474 33 E N 0.133 120.239 120.200 -0.157 0.000 2.118 33 E HA -0.198 4.147 4.350 -0.008 0.000 0.195 33 E C 1.231 177.698 176.600 -0.221 0.000 0.992 33 E CA 1.214 57.516 56.400 -0.164 0.000 0.804 33 E CB 0.098 29.703 29.700 -0.160 0.000 0.741 33 E HN 0.430 nan 8.360 nan 0.000 0.458 34 N N 0.388 118.885 118.700 -0.340 0.000 2.409 34 N HA -0.079 4.656 4.740 -0.008 0.000 0.179 34 N C 1.547 176.899 175.510 -0.263 0.000 1.032 34 N CA 0.922 53.736 53.050 -0.393 0.000 0.898 34 N CB 0.213 38.262 38.487 -0.731 0.000 0.971 34 N HN 0.358 nan 8.380 nan 0.000 0.441 35 I N -1.722 118.732 120.570 -0.193 0.000 3.976 35 I HA 0.308 4.473 4.170 -0.008 0.000 0.337 35 I C 0.308 176.374 176.117 -0.084 0.000 1.359 35 I CA -0.489 60.733 61.300 -0.129 0.000 1.098 35 I CB -0.079 37.873 38.000 -0.080 0.000 1.027 35 I HN -0.203 nan 8.210 nan 0.000 0.394 36 E N 1.357 121.505 120.200 -0.086 0.000 2.322 36 E HA 0.226 4.571 4.350 -0.008 0.000 0.257 36 E C -0.272 176.307 176.600 -0.035 0.000 1.155 36 E CA -0.891 55.481 56.400 -0.046 0.000 0.936 36 E CB 0.650 30.321 29.700 -0.048 0.000 1.130 36 E HN 0.141 nan 8.360 nan 0.000 0.465 37 E N 1.432 121.630 120.200 -0.002 0.000 2.558 37 E HA -0.142 4.203 4.350 -0.008 0.000 0.255 37 E C -0.409 176.186 176.600 -0.008 0.000 0.968 37 E CA 0.755 57.165 56.400 0.016 0.000 0.939 37 E CB -0.148 29.568 29.700 0.027 0.000 0.921 37 E HN 0.513 nan 8.360 nan 0.000 0.477 38 N N 1.533 120.229 118.700 -0.006 0.000 2.994 38 N HA -0.127 4.609 4.740 -0.008 0.000 0.221 38 N C -0.101 175.359 175.510 -0.082 0.000 0.900 38 N CA 1.038 54.075 53.050 -0.022 0.000 1.008 38 N CB -1.350 37.129 38.487 -0.012 0.000 1.053 38 N HN 0.512 nan 8.380 nan 0.000 0.580 39 G N 0.427 109.159 108.800 -0.112 0.000 2.403 39 G HA2 0.358 4.314 3.960 -0.008 0.000 0.259 39 G HA3 0.358 4.314 3.960 -0.008 0.000 0.259 39 G C 1.104 175.850 174.900 -0.257 0.000 1.244 39 G CA 0.479 45.466 45.100 -0.187 0.000 0.849 39 G HN 0.240 nan 8.290 nan 0.000 0.532 40 S N 2.529 117.984 115.700 -0.409 0.000 2.382 40 S HA -0.147 4.318 4.470 -0.008 0.000 0.228 40 S C 1.847 176.271 174.600 -0.293 0.000 1.027 40 S CA 0.918 58.737 58.200 -0.634 0.000 0.991 40 S CB -0.118 62.224 63.200 -1.429 0.000 0.823 40 S HN 0.374 nan 8.310 nan 0.000 0.469 41 M N 1.059 120.532 119.600 -0.211 0.000 2.568 41 M HA 0.259 4.734 4.480 -0.008 0.000 0.226 41 M C 1.072 177.236 176.300 -0.226 0.000 1.148 41 M CA 0.253 55.476 55.300 -0.128 0.000 1.007 41 M CB -0.966 31.617 32.600 -0.029 0.000 1.651 41 M HN 0.340 nan 8.290 nan 0.000 0.488 42 R N 2.205 122.541 120.500 -0.273 0.000 4.071 42 R HA 0.298 4.633 4.340 -0.008 0.000 0.220 42 R C -0.556 175.331 176.300 -0.687 0.000 1.614 42 R CA -0.115 55.770 56.100 -0.359 0.000 1.505 42 R CB -0.235 29.923 30.300 -0.236 0.000 1.384 42 R HN 0.135 nan 8.270 nan 0.000 0.758 43 V N -0.551 118.960 119.914 -0.671 0.000 2.716 43 V HA 0.595 4.710 4.120 -0.008 0.000 0.304 43 V C -0.586 175.066 176.094 -0.736 0.000 1.053 43 V CA -0.791 61.069 62.300 -0.733 0.000 0.984 43 V CB 1.364 32.712 31.823 -0.791 0.000 1.021 43 V HN 0.273 nan 8.190 nan 0.000 0.467 44 F N 3.445 123.435 119.950 0.067 0.000 2.532 44 F HA 0.562 5.084 4.527 -0.008 0.000 0.365 44 F C 0.342 176.166 175.800 0.040 0.000 1.112 44 F CA -1.084 56.958 58.000 0.070 0.000 1.082 44 F CB 1.624 40.705 39.000 0.135 0.000 1.319 44 F HN 0.649 nan 8.300 nan 0.000 0.457 45 V N -0.163 119.744 119.914 -0.012 0.000 2.999 45 V HA 0.208 4.323 4.120 -0.008 0.000 0.307 45 V C 0.399 176.411 176.094 -0.137 0.000 1.084 45 V CA 0.129 62.342 62.300 -0.145 0.000 1.155 45 V CB 1.689 33.118 31.823 -0.657 0.000 0.975 45 V HN 0.978 nan 8.190 nan 0.000 0.490 46 E N 1.939 122.052 120.200 -0.145 0.000 3.312 46 E HA 0.198 4.543 4.350 -0.008 0.000 0.178 46 E C 0.185 176.725 176.600 -0.100 0.000 1.204 46 E CA 0.008 56.303 56.400 -0.174 0.000 1.335 46 E CB 0.571 30.202 29.700 -0.114 0.000 1.680 46 E HN 1.029 nan 8.360 nan 0.000 0.503 47 H N -0.558 118.437 119.070 -0.125 0.000 2.865 47 H HA 0.558 5.109 4.556 -0.008 0.000 0.372 47 H C -1.281 173.955 175.328 -0.153 0.000 1.173 47 H CA -0.979 55.010 56.048 -0.098 0.000 1.147 47 H CB 1.519 31.230 29.762 -0.084 0.000 1.805 47 H HN 0.035 nan 8.280 nan 0.000 0.553 48 I N 1.738 122.322 120.570 0.024 0.000 2.465 48 I HA 0.371 4.536 4.170 -0.008 0.000 0.291 48 I C -0.017 176.132 176.117 0.053 0.000 1.014 48 I CA -0.417 60.780 61.300 -0.172 0.000 1.093 48 I CB 1.956 39.766 38.000 -0.317 0.000 1.267 48 I HN 0.620 nan 8.210 nan 0.000 0.431 49 R N 5.180 125.724 120.500 0.074 0.000 2.621 49 R HA 0.772 5.108 4.340 -0.008 0.000 0.292 49 R C -1.808 174.534 176.300 0.070 0.000 0.969 49 R CA -0.615 55.543 56.100 0.096 0.000 0.887 49 R CB 1.752 32.139 30.300 0.146 0.000 1.180 49 R HN 0.395 nan 8.270 nan 0.000 0.450 50 V N 6.438 126.387 119.914 0.058 0.000 2.368 50 V HA 0.223 4.339 4.120 -0.008 0.000 0.266 50 V C 0.607 176.741 176.094 0.067 0.000 1.045 50 V CA -0.471 61.869 62.300 0.066 0.000 0.899 50 V CB 0.756 32.614 31.823 0.058 0.000 1.006 50 V HN 0.681 nan 8.190 nan 0.000 0.470 51 L N 3.196 124.467 121.223 0.081 0.000 2.466 51 L HA 0.275 4.611 4.340 -0.008 0.000 0.257 51 L C 1.456 178.362 176.870 0.061 0.000 1.189 51 L CA -0.460 54.422 54.840 0.070 0.000 0.813 51 L CB 0.401 42.507 42.059 0.078 0.000 1.118 51 L HN 0.563 nan 8.230 nan 0.000 0.471 52 D N 0.535 120.964 120.400 0.047 0.000 2.311 52 D HA -0.138 4.497 4.640 -0.008 0.000 0.212 52 D C 1.102 177.427 176.300 0.043 0.000 0.972 52 D CA 1.173 55.197 54.000 0.039 0.000 0.887 52 D CB -0.160 40.658 40.800 0.029 0.000 0.915 52 D HN 0.552 nan 8.370 nan 0.000 0.497 53 N N -1.139 117.593 118.700 0.052 0.000 2.268 53 N HA 0.058 4.793 4.740 -0.008 0.000 0.204 53 N C 0.343 175.894 175.510 0.069 0.000 1.124 53 N CA 0.033 53.115 53.050 0.053 0.000 0.838 53 N CB 0.891 39.408 38.487 0.051 0.000 0.994 53 N HN -0.230 nan 8.380 nan 0.000 0.489 54 S N -1.886 113.864 115.700 0.084 0.000 2.765 54 S HA -0.194 4.271 4.470 -0.008 0.000 0.266 54 S C -0.246 174.464 174.600 0.183 0.000 1.302 54 S CA 0.695 58.964 58.200 0.115 0.000 1.274 54 S CB -1.876 61.379 63.200 0.092 0.000 1.559 54 S HN 0.576 nan 8.310 nan 0.000 0.658 55 S N 1.141 116.939 115.700 0.164 0.000 2.601 55 S HA 0.593 5.058 4.470 -0.008 0.000 0.271 55 S C 0.080 174.785 174.600 0.174 0.000 1.305 55 S CA -0.373 57.951 58.200 0.207 0.000 1.022 55 S CB 0.900 64.195 63.200 0.158 0.000 0.940 55 S HN 0.421 nan 8.310 nan 0.000 0.525 56 L N 2.179 123.498 121.223 0.160 0.000 2.272 56 L HA 0.545 4.880 4.340 -0.008 0.000 0.289 56 L C 0.213 177.219 176.870 0.228 0.000 1.032 56 L CA -0.720 54.193 54.840 0.123 0.000 0.810 56 L CB 0.993 43.059 42.059 0.010 0.000 1.205 56 L HN 0.670 nan 8.230 nan 0.000 0.422 57 A N 4.235 127.163 122.820 0.181 0.000 2.279 57 A HA 0.588 4.903 4.320 -0.008 0.000 0.306 57 A C -0.813 176.888 177.584 0.195 0.000 1.300 57 A CA -0.238 51.928 52.037 0.216 0.000 0.925 57 A CB -0.134 18.974 19.000 0.180 0.000 1.152 57 A HN 0.478 nan 8.150 nan 0.000 0.544 58 F N 1.637 121.606 119.950 0.032 0.000 2.404 58 F HA 0.504 5.025 4.527 -0.009 0.000 0.339 58 F C 0.660 176.403 175.800 -0.095 0.000 1.105 58 F CA 0.094 58.076 58.000 -0.031 0.000 1.087 58 F CB 1.829 40.837 39.000 0.012 0.000 1.143 58 F HN 0.533 nan 8.300 nan 0.000 0.491 59 K N 5.142 125.428 120.400 -0.189 0.000 2.426 59 K HA 0.612 4.927 4.320 -0.008 0.000 0.254 59 K C -1.684 174.791 176.600 -0.208 0.000 0.936 59 K CA -0.442 55.564 56.287 -0.468 0.000 0.801 59 K CB 1.192 33.181 32.500 -0.853 0.000 1.139 59 K HN 0.527 nan 8.250 nan 0.000 0.424 60 F N 0.019 119.821 119.950 -0.248 0.000 2.685 60 F HA 0.520 5.043 4.527 -0.007 0.000 0.315 60 F C -1.483 174.327 175.800 0.016 0.000 1.126 60 F CA -1.161 56.767 58.000 -0.121 0.000 0.950 60 F CB 1.255 40.174 39.000 -0.135 0.000 1.360 60 F HN 0.272 nan 8.300 nan 0.000 0.469 61 Q N 0.831 120.821 119.800 0.318 0.000 2.306 61 Q HA 0.771 5.106 4.340 -0.008 0.000 0.265 61 Q C -1.244 175.045 176.000 0.483 0.000 1.022 61 Q CA -0.834 55.190 55.803 0.369 0.000 0.853 61 Q CB 2.347 31.303 28.738 0.364 0.000 1.327 61 Q HN 0.725 nan 8.270 nan 0.000 0.449 62 R N -0.707 120.077 120.500 0.473 0.000 2.740 62 R HA 0.562 4.897 4.340 -0.008 0.000 0.273 62 R C -1.268 175.265 176.300 0.389 0.000 0.998 62 R CA -1.016 55.258 56.100 0.290 0.000 0.900 62 R CB 1.221 31.506 30.300 -0.024 0.000 1.223 62 R HN 0.280 nan 8.270 nan 0.000 0.466 63 K N 1.671 122.278 120.400 0.346 0.000 2.267 63 K HA 0.375 4.691 4.320 -0.008 0.000 0.282 63 K C -1.054 175.666 176.600 0.200 0.000 1.078 63 K CA -0.552 55.894 56.287 0.266 0.000 0.903 63 K CB 1.040 33.687 32.500 0.246 0.000 1.111 63 K HN 0.462 nan 8.250 nan 0.000 0.475 64 V N 4.749 124.784 119.914 0.201 0.000 2.417 64 V HA 0.138 4.253 4.120 -0.008 0.000 0.291 64 V C 0.090 176.256 176.094 0.120 0.000 1.024 64 V CA -0.850 61.555 62.300 0.175 0.000 0.861 64 V CB 1.192 33.157 31.823 0.238 0.000 0.985 64 V HN 1.016 nan 8.190 nan 0.000 0.436 65 N N 3.819 122.575 118.700 0.094 0.000 2.716 65 N HA -0.253 4.483 4.740 -0.008 0.000 0.250 65 N C 1.133 176.680 175.510 0.062 0.000 1.033 65 N CA 0.604 53.696 53.050 0.069 0.000 0.727 65 N CB -0.750 37.776 38.487 0.065 0.000 0.950 65 N HN 1.388 nan 8.380 nan 0.000 0.541 66 G N -1.474 107.366 108.800 0.067 0.000 2.205 66 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.261 66 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.261 66 G C -0.215 174.723 174.900 0.063 0.000 0.980 66 G CA 0.621 45.756 45.100 0.058 0.000 0.632 66 G HN 0.441 nan 8.290 nan 0.000 0.533 67 E N -0.237 120.008 120.200 0.075 0.000 2.179 67 E HA 0.484 4.829 4.350 -0.008 0.000 0.275 67 E C 0.030 176.692 176.600 0.104 0.000 0.945 67 E CA -0.666 55.777 56.400 0.073 0.000 0.792 67 E CB 1.523 31.258 29.700 0.057 0.000 1.125 67 E HN 0.171 nan 8.360 nan 0.000 0.397 68 c N 2.651 121.309 118.600 0.097 0.000 2.627 68 c HA 0.262 4.827 4.570 -0.008 0.000 0.404 68 c C 0.647 174.806 174.090 0.115 0.000 1.340 68 c CA 0.245 56.652 56.329 0.130 0.000 1.758 68 c CB -0.777 41.793 42.510 0.099 0.000 2.501 68 c HN 0.482 nan 8.230 nan 0.000 0.588 69 T N 3.134 117.790 114.554 0.171 0.000 2.912 69 T HA 0.346 4.691 4.350 -0.008 0.000 0.288 69 T C -0.814 173.897 174.700 0.017 0.000 1.030 69 T CA -0.456 61.683 62.100 0.064 0.000 1.020 69 T CB 1.400 70.311 68.868 0.072 0.000 1.056 69 T HN 0.517 nan 8.240 nan 0.000 0.480 70 D N 0.716 120.975 120.400 -0.236 0.000 2.192 70 D HA 0.630 5.266 4.640 -0.008 0.000 0.246 70 D C -1.022 174.877 176.300 -0.669 0.000 1.042 70 D CA -0.088 53.720 54.000 -0.321 0.000 0.847 70 D CB 0.938 41.593 40.800 -0.240 0.000 1.186 70 D HN 0.264 nan 8.370 nan 0.000 0.461 71 F N 1.247 120.754 119.950 -0.739 0.000 2.599 71 F HA 0.460 4.983 4.527 -0.007 0.000 0.311 71 F C -0.629 174.528 175.800 -1.073 0.000 1.076 71 F CA -0.838 56.666 58.000 -0.827 0.000 0.937 71 F CB 1.431 39.733 39.000 -1.164 0.000 1.282 71 F HN 0.170 nan 8.300 nan 0.000 0.460 72 Y N 0.745 120.938 120.300 -0.178 0.000 2.512 72 Y HA 0.811 5.356 4.550 -0.008 0.000 0.348 72 Y C -0.357 175.587 175.900 0.073 0.000 0.990 72 Y CA -1.288 56.770 58.100 -0.070 0.000 1.033 72 Y CB 2.363 40.806 38.460 -0.029 0.000 1.259 72 Y HN 0.727 nan 8.280 nan 0.000 0.461 73 A N 1.285 124.282 122.820 0.295 0.000 2.540 73 A HA 0.710 5.026 4.320 -0.008 0.000 0.297 73 A C -2.091 175.633 177.584 0.234 0.000 1.056 73 A CA -0.653 51.533 52.037 0.249 0.000 0.700 73 A CB 0.954 20.085 19.000 0.219 0.000 1.280 73 A HN 0.450 nan 8.150 nan 0.000 0.398 74 V N 1.164 121.191 119.914 0.188 0.000 2.398 74 V HA 0.384 4.499 4.120 -0.008 0.000 0.286 74 V C -0.215 175.981 176.094 0.169 0.000 1.026 74 V CA -0.500 61.908 62.300 0.180 0.000 0.868 74 V CB 1.003 32.911 31.823 0.142 0.000 0.982 74 V HN 0.973 nan 8.190 nan 0.000 0.443 75 C N 3.962 123.382 119.300 0.199 0.000 2.281 75 C HA 0.458 4.914 4.460 -0.008 0.000 0.325 75 C C 0.068 175.222 174.990 0.273 0.000 1.282 75 C CA -1.158 57.989 59.018 0.215 0.000 1.640 75 C CB 0.025 27.914 27.740 0.248 0.000 2.288 75 C HN 0.746 nan 8.230 nan 0.000 0.507 76 D N 2.456 122.980 120.400 0.206 0.000 2.256 76 D HA 0.115 4.750 4.640 -0.008 0.000 0.250 76 D C 0.126 176.492 176.300 0.111 0.000 1.093 76 D CA -0.109 53.992 54.000 0.168 0.000 0.882 76 D CB 1.007 41.852 40.800 0.074 0.000 1.185 76 D HN 0.401 nan 8.370 nan 0.000 0.437 77 K N 1.739 122.159 120.400 0.033 0.000 2.447 77 K HA 0.044 4.360 4.320 -0.008 0.000 0.281 77 K C 0.085 176.519 176.600 -0.277 0.000 1.031 77 K CA 0.040 56.102 56.287 -0.376 0.000 1.019 77 K CB 1.088 33.462 32.500 -0.210 0.000 0.918 77 K HN 0.251 nan 8.250 nan 0.000 0.476 78 V N 2.566 122.258 119.914 -0.370 0.000 3.451 78 V HA 0.345 4.460 4.120 -0.008 0.000 0.288 78 V C 0.232 176.202 176.094 -0.207 0.000 1.502 78 V CA 0.822 62.988 62.300 -0.223 0.000 1.026 78 V CB 0.612 32.319 31.823 -0.193 0.000 0.840 78 V HN 0.862 nan 8.190 nan 0.000 0.437 79 G N -0.833 107.797 108.800 -0.283 0.000 2.523 79 G HA2 0.298 4.253 3.960 -0.008 0.000 0.291 79 G HA3 0.298 4.253 3.960 -0.008 0.000 0.291 79 G C -1.908 172.867 174.900 -0.209 0.000 1.450 79 G CA -0.634 44.352 45.100 -0.189 0.000 0.790 79 G HN -0.044 nan 8.290 nan 0.000 0.496 80 D N 0.633 120.985 120.400 -0.081 0.000 2.342 80 D HA 0.405 5.040 4.640 -0.008 0.000 0.260 80 D C 1.349 177.693 176.300 0.073 0.000 1.278 80 D CA 1.839 55.845 54.000 0.010 0.000 0.910 80 D CB 0.919 41.755 40.800 0.062 0.000 1.079 80 D HN 1.373 nan 8.370 nan 0.000 0.496 81 G N 1.727 110.532 108.800 0.008 0.000 2.175 81 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.244 81 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.244 81 G C 0.256 175.058 174.900 -0.163 0.000 0.982 81 G CA 0.007 45.059 45.100 -0.080 0.000 0.641 81 G HN 0.482 nan 8.290 nan 0.000 0.527 82 V N 0.250 119.956 119.914 -0.346 0.000 2.628 82 V HA 0.864 4.979 4.120 -0.008 0.000 0.306 82 V C -0.289 175.294 176.094 -0.850 0.000 1.045 82 V CA -0.969 61.078 62.300 -0.422 0.000 0.905 82 V CB 1.573 33.235 31.823 -0.269 0.000 0.997 82 V HN 0.261 nan 8.190 nan 0.000 0.436 83 Y N 0.647 120.525 120.300 -0.703 0.000 2.638 83 Y HA 0.750 5.296 4.550 -0.008 0.000 0.339 83 Y C 0.303 175.836 175.900 -0.612 0.000 1.084 83 Y CA -0.894 56.794 58.100 -0.687 0.000 1.068 83 Y CB 2.463 40.395 38.460 -0.881 0.000 1.294 83 Y HN 0.688 nan 8.280 nan 0.000 0.480 84 T N -0.676 113.795 114.554 -0.138 0.000 2.916 84 T HA 0.815 5.160 4.350 -0.008 0.000 0.298 84 T C -1.479 173.255 174.700 0.057 0.000 1.031 84 T CA -0.758 61.307 62.100 -0.057 0.000 0.993 84 T CB 1.015 69.852 68.868 -0.051 0.000 1.045 84 T HN 0.685 nan 8.240 nan 0.000 0.454 85 V N -0.282 119.686 119.914 0.090 0.000 2.888 85 V HA 0.926 5.041 4.120 -0.008 0.000 0.309 85 V C -0.052 176.106 176.094 0.106 0.000 1.114 85 V CA -1.484 60.885 62.300 0.115 0.000 0.940 85 V CB 1.385 33.284 31.823 0.126 0.000 1.021 85 V HN 1.378 nan 8.190 nan 0.000 0.426 86 A N 3.388 126.278 122.820 0.116 0.000 2.252 86 A HA 0.839 5.154 4.320 -0.008 0.000 0.309 86 A C -1.093 176.616 177.584 0.208 0.000 1.285 86 A CA -0.423 51.680 52.037 0.111 0.000 0.900 86 A CB 0.237 19.282 19.000 0.074 0.000 1.157 86 A HN 1.673 nan 8.150 nan 0.000 0.536 87 Y N 2.078 122.402 120.300 0.039 0.000 2.252 87 Y HA 0.331 4.876 4.550 -0.008 0.000 0.318 87 Y C -0.790 175.199 175.900 0.149 0.000 1.220 87 Y CA -0.794 57.355 58.100 0.081 0.000 1.207 87 Y CB 0.003 38.526 38.460 0.105 0.000 1.244 87 Y HN 0.757 nan 8.280 nan 0.000 0.404 88 Y N 3.205 123.248 120.300 -0.427 0.000 3.305 88 Y HA -0.029 4.516 4.550 -0.008 0.000 0.212 88 Y C 0.991 176.815 175.900 -0.127 0.000 1.248 88 Y CA 2.024 59.925 58.100 -0.332 0.000 1.359 88 Y CB -1.068 37.096 38.460 -0.493 0.000 1.407 88 Y HN 1.397 nan 8.280 nan 0.000 0.572 89 G N -0.948 107.836 108.800 -0.026 0.000 2.362 89 G HA2 0.076 4.031 3.960 -0.008 0.000 0.517 89 G HA3 0.076 4.031 3.960 -0.008 0.000 0.517 89 G C -1.164 173.736 174.900 -0.000 0.000 1.256 89 G CA -0.716 44.378 45.100 -0.009 0.000 1.027 89 G HN 0.052 nan 8.290 nan 0.000 0.491 90 E N 1.497 121.683 120.200 -0.023 0.000 2.174 90 E HA 0.432 4.777 4.350 -0.008 0.000 0.282 90 E C -0.163 176.412 176.600 -0.041 0.000 0.992 90 E CA -0.530 55.859 56.400 -0.018 0.000 0.803 90 E CB 1.026 30.709 29.700 -0.028 0.000 1.090 90 E HN 0.444 nan 8.360 nan 0.000 0.396 91 N N 2.465 121.163 118.700 -0.004 0.000 2.314 91 N HA 0.311 5.047 4.740 -0.008 0.000 0.304 91 N C -0.548 174.966 175.510 0.006 0.000 1.073 91 N CA -0.478 52.566 53.050 -0.010 0.000 0.822 91 N CB 2.448 40.962 38.487 0.047 0.000 1.280 91 N HN 0.221 nan 8.380 nan 0.000 0.489 92 K N 2.239 122.625 120.400 -0.024 0.000 2.578 92 K HA 0.327 4.643 4.320 -0.008 0.000 0.250 92 K C -1.587 174.993 176.600 -0.033 0.000 0.955 92 K CA -0.497 55.747 56.287 -0.072 0.000 0.825 92 K CB 0.870 33.311 32.500 -0.099 0.000 1.151 92 K HN 0.500 nan 8.250 nan 0.000 0.432 93 F N 0.886 120.775 119.950 -0.102 0.000 2.577 93 F HA 0.665 5.187 4.527 -0.008 0.000 0.318 93 F C -0.938 174.832 175.800 -0.050 0.000 1.065 93 F CA -1.122 56.803 58.000 -0.125 0.000 0.929 93 F CB 1.457 40.359 39.000 -0.163 0.000 1.237 93 F HN 0.328 nan 8.300 nan 0.000 0.468 94 R N 3.009 123.586 120.500 0.127 0.000 2.621 94 R HA 0.609 4.945 4.340 -0.008 0.000 0.292 94 R C -1.657 174.698 176.300 0.091 0.000 0.969 94 R CA -0.881 55.256 56.100 0.061 0.000 0.887 94 R CB 1.750 32.084 30.300 0.057 0.000 1.180 94 R HN 0.944 nan 8.270 nan 0.000 0.450 95 L N 6.770 127.977 121.223 -0.026 0.000 2.325 95 L HA 0.180 4.515 4.340 -0.008 0.000 0.284 95 L C 1.178 178.015 176.870 -0.055 0.000 1.089 95 L CA -0.255 54.490 54.840 -0.159 0.000 0.836 95 L CB 0.837 42.584 42.059 -0.519 0.000 1.184 95 L HN 0.675 nan 8.230 nan 0.000 0.444 96 L N 1.775 123.021 121.223 0.038 0.000 2.102 96 L HA 0.150 4.486 4.340 -0.008 0.000 0.202 96 L C 0.523 177.509 176.870 0.194 0.000 1.076 96 L CA 0.934 55.857 54.840 0.139 0.000 0.761 96 L CB -0.062 42.057 42.059 0.100 0.000 0.921 96 L HN 0.625 nan 8.230 nan 0.000 0.444 97 E N -0.036 120.224 120.200 0.099 0.000 2.256 97 E HA 0.513 4.858 4.350 -0.008 0.000 0.268 97 E C -1.487 175.033 176.600 -0.133 0.000 0.877 97 E CA -0.321 56.109 56.400 0.051 0.000 0.757 97 E CB 3.139 32.875 29.700 0.060 0.000 1.183 97 E HN -0.190 nan 8.360 nan 0.000 0.418 98 V N 3.199 123.044 119.914 -0.115 0.000 2.524 98 V HA 0.282 4.397 4.120 -0.008 0.000 0.297 98 V C -0.687 175.114 176.094 -0.489 0.000 1.035 98 V CA -0.975 61.156 62.300 -0.282 0.000 0.867 98 V CB 1.667 33.494 31.823 0.007 0.000 1.004 98 V HN 0.552 nan 8.190 nan 0.000 0.426 99 N N 3.677 122.060 118.700 -0.528 0.000 2.707 99 N HA 0.268 5.003 4.740 -0.008 0.000 0.235 99 N C 0.661 176.133 175.510 -0.063 0.000 1.028 99 N CA -0.480 52.371 53.050 -0.332 0.000 0.906 99 N CB 0.600 38.994 38.487 -0.155 0.000 1.131 99 N HN 0.506 nan 8.380 nan 0.000 0.509 100 Y N 1.132 121.514 120.300 0.136 0.000 2.219 100 Y HA -0.251 4.295 4.550 -0.007 0.000 0.283 100 Y C 2.216 178.185 175.900 0.116 0.000 1.191 100 Y CA 1.176 59.397 58.100 0.202 0.000 1.199 100 Y CB -0.689 37.854 38.460 0.139 0.000 0.972 100 Y HN 0.453 nan 8.280 nan 0.000 0.527 101 S N -1.274 114.553 115.700 0.211 0.000 2.388 101 S HA -0.111 4.354 4.470 -0.008 0.000 0.223 101 S C 1.557 176.225 174.600 0.114 0.000 1.034 101 S CA 1.257 59.526 58.200 0.116 0.000 0.963 101 S CB -0.047 63.218 63.200 0.108 0.000 0.827 101 S HN 0.467 nan 8.310 nan 0.000 0.481 102 D N -0.265 120.271 120.400 0.225 0.000 2.725 102 D HA 0.206 4.841 4.640 -0.008 0.000 0.269 102 D C 0.278 176.914 176.300 0.561 0.000 1.018 102 D CA 0.403 54.612 54.000 0.348 0.000 0.956 102 D CB 0.518 41.579 40.800 0.435 0.000 1.141 102 D HN 0.524 nan 8.370 nan 0.000 0.478 103 Y N -1.475 119.020 120.300 0.324 0.000 2.905 103 Y HA 0.554 5.098 4.550 -0.009 0.000 0.322 103 Y C -1.398 174.500 175.900 -0.004 0.000 1.455 103 Y CA -1.311 56.932 58.100 0.240 0.000 1.083 103 Y CB 1.159 39.537 38.460 -0.137 0.000 1.473 103 Y HN -0.126 nan 8.280 nan 0.000 0.449 104 V N 0.103 119.748 119.914 -0.447 0.000 3.077 104 V HA 0.805 4.921 4.120 -0.008 0.000 0.299 104 V C -1.851 173.906 176.094 -0.561 0.000 1.276 104 V CA -0.729 61.217 62.300 -0.590 0.000 0.993 104 V CB 1.611 33.015 31.823 -0.699 0.000 1.076 104 V HN 1.254 nan 8.190 nan 0.000 0.434 105 I N 4.895 125.263 120.570 -0.336 0.000 2.512 105 I HA 0.873 5.038 4.170 -0.008 0.000 0.287 105 I C -1.187 174.860 176.117 -0.117 0.000 1.069 105 I CA -0.575 60.641 61.300 -0.141 0.000 1.056 105 I CB 1.663 39.791 38.000 0.213 0.000 1.229 105 I HN 1.016 nan 8.210 nan 0.000 0.429 106 L N 4.953 126.086 121.223 -0.150 0.000 2.333 106 L HA 0.760 5.095 4.340 -0.008 0.000 0.263 106 L C -1.080 175.786 176.870 -0.006 0.000 1.014 106 L CA -0.686 54.103 54.840 -0.085 0.000 0.820 106 L CB 1.486 43.457 42.059 -0.146 0.000 1.352 106 L HN 0.700 nan 8.230 nan 0.000 0.421 107 H N 1.207 120.223 119.070 -0.090 0.000 2.466 107 H HA 0.800 5.352 4.556 -0.006 0.000 0.338 107 H C -1.612 173.697 175.328 -0.032 0.000 1.091 107 H CA -0.616 55.346 56.048 -0.143 0.000 1.207 107 H CB 1.609 31.217 29.762 -0.257 0.000 1.466 107 H HN 0.924 nan 8.280 nan 0.000 0.493 108 L N 5.218 126.193 121.223 -0.413 0.000 2.388 108 L HA 0.743 5.078 4.340 -0.008 0.000 0.264 108 L C -1.575 175.043 176.870 -0.420 0.000 0.998 108 L CA -0.898 53.765 54.840 -0.296 0.000 0.817 108 L CB 1.851 43.823 42.059 -0.146 0.000 1.338 108 L HN 0.495 nan 8.230 nan 0.000 0.414 109 V N 2.592 122.317 119.914 -0.316 0.000 2.638 109 V HA 0.396 4.511 4.120 -0.008 0.000 0.306 109 V C -1.157 174.735 176.094 -0.337 0.000 1.052 109 V CA -0.521 61.589 62.300 -0.316 0.000 0.885 109 V CB 1.950 33.635 31.823 -0.231 0.000 0.999 109 V HN 0.822 nan 8.190 nan 0.000 0.424 110 D N 3.010 123.057 120.400 -0.587 0.000 2.192 110 D HA 0.683 5.319 4.640 -0.008 0.000 0.246 110 D C -1.171 174.853 176.300 -0.460 0.000 1.042 110 D CA -0.217 53.410 54.000 -0.622 0.000 0.847 110 D CB 2.026 42.103 40.800 -1.206 0.000 1.186 110 D HN 0.299 nan 8.370 nan 0.000 0.461 111 V N 3.583 123.351 119.914 -0.243 0.000 2.638 111 V HA 0.467 4.582 4.120 -0.008 0.000 0.306 111 V C -0.744 175.308 176.094 -0.070 0.000 1.052 111 V CA -0.885 61.332 62.300 -0.137 0.000 0.885 111 V CB 1.802 33.569 31.823 -0.094 0.000 0.999 111 V HN 0.611 nan 8.190 nan 0.000 0.424 112 N N 3.097 121.778 118.700 -0.031 0.000 2.576 112 N HA 0.609 5.345 4.740 -0.008 0.000 0.269 112 N C 0.449 175.962 175.510 0.004 0.000 1.058 112 N CA 0.686 53.735 53.050 -0.001 0.000 0.860 112 N CB 1.800 40.307 38.487 0.033 0.000 1.249 112 N HN 1.081 nan 8.380 nan 0.000 0.525 113 G N 2.846 111.644 108.800 -0.003 0.000 2.591 113 G HA2 -0.393 3.562 3.960 -0.008 0.000 0.298 113 G HA3 -0.393 3.562 3.960 -0.008 0.000 0.298 113 G C 0.376 175.276 174.900 -0.000 0.000 1.195 113 G CA 0.858 45.959 45.100 0.000 0.000 0.989 113 G HN 0.688 nan 8.290 nan 0.000 0.551 114 D N 0.537 120.940 120.400 0.006 0.000 2.340 114 D HA 0.237 4.873 4.640 -0.008 0.000 0.217 114 D C 0.806 177.115 176.300 0.015 0.000 1.081 114 D CA 0.560 54.564 54.000 0.007 0.000 0.842 114 D CB 0.321 41.126 40.800 0.009 0.000 0.934 114 D HN 0.460 nan 8.370 nan 0.000 0.511 115 K N 1.197 121.610 120.400 0.022 0.000 2.185 115 K HA 0.392 4.708 4.320 -0.008 0.000 0.269 115 K C -0.749 175.870 176.600 0.032 0.000 0.987 115 K CA -0.159 56.154 56.287 0.044 0.000 0.865 115 K CB 1.205 33.744 32.500 0.066 0.000 1.090 115 K HN 0.221 nan 8.250 nan 0.000 0.450 116 T N 0.722 115.303 114.554 0.045 0.000 2.896 116 T HA 0.759 5.105 4.350 -0.008 0.000 0.297 116 T C -0.565 174.191 174.700 0.093 0.000 1.108 116 T CA -0.835 61.254 62.100 -0.017 0.000 1.004 116 T CB 1.021 69.866 68.868 -0.039 0.000 1.159 116 T HN 0.453 nan 8.240 nan 0.000 0.499 117 F N -1.213 118.734 119.950 -0.005 0.000 2.686 117 F HA 0.764 5.287 4.527 -0.008 0.000 0.311 117 F C -1.053 174.738 175.800 -0.014 0.000 1.128 117 F CA -1.256 56.741 58.000 -0.004 0.000 0.946 117 F CB 1.728 40.721 39.000 -0.011 0.000 1.336 117 F HN 0.833 nan 8.300 nan 0.000 0.457 118 Q N 1.513 121.506 119.800 0.321 0.000 2.257 118 Q HA 0.776 5.111 4.340 -0.008 0.000 0.262 118 Q C -2.121 174.018 176.000 0.232 0.000 0.997 118 Q CA -1.151 54.762 55.803 0.182 0.000 0.873 118 Q CB 2.253 31.111 28.738 0.201 0.000 1.312 118 Q HN 0.860 nan 8.270 nan 0.000 0.450 119 L N 2.835 124.113 121.223 0.092 0.000 2.493 119 L HA 0.512 4.847 4.340 -0.008 0.000 0.265 119 L C -1.808 175.097 176.870 0.058 0.000 0.954 119 L CA -0.289 54.608 54.840 0.095 0.000 0.844 119 L CB 2.229 44.349 42.059 0.102 0.000 1.302 119 L HN 0.674 nan 8.230 nan 0.000 0.405 120 M N 3.527 123.192 119.600 0.109 0.000 2.321 120 M HA 0.531 5.006 4.480 -0.008 0.000 0.315 120 M C -0.983 175.530 176.300 0.356 0.000 1.052 120 M CA -0.311 55.083 55.300 0.157 0.000 0.936 120 M CB 1.912 34.493 32.600 -0.032 0.000 1.639 120 M HN 0.595 nan 8.290 nan 0.000 0.433 121 E N 1.799 122.147 120.200 0.247 0.000 2.312 121 E HA 0.554 4.899 4.350 -0.008 0.000 0.267 121 E C -1.803 174.747 176.600 -0.084 0.000 0.894 121 E CA -0.620 55.806 56.400 0.043 0.000 0.773 121 E CB 3.317 32.868 29.700 -0.248 0.000 1.241 121 E HN 0.494 nan 8.360 nan 0.000 0.432 122 F N 2.795 122.510 119.950 -0.392 0.000 2.553 122 F HA 0.377 4.898 4.527 -0.009 0.000 0.335 122 F C -1.623 174.161 175.800 -0.028 0.000 1.148 122 F CA -0.590 57.196 58.000 -0.358 0.000 0.963 122 F CB 0.672 39.224 39.000 -0.748 0.000 1.217 122 F HN 0.354 nan 8.300 nan 0.000 0.441 123 Y N 3.123 123.264 120.300 -0.265 0.000 2.496 123 Y HA 0.792 5.338 4.550 -0.006 0.000 0.331 123 Y C 0.511 176.522 175.900 0.185 0.000 1.140 123 Y CA -2.076 56.035 58.100 0.019 0.000 1.166 123 Y CB 1.776 40.148 38.460 -0.147 0.000 1.249 123 Y HN 0.653 nan 8.280 nan 0.000 0.479 124 G N 1.014 110.239 108.800 0.708 0.000 2.571 124 G HA2 0.396 4.352 3.960 -0.008 0.000 0.304 124 G HA3 0.396 4.352 3.960 -0.008 0.000 0.304 124 G C 0.102 175.388 174.900 0.644 0.000 1.314 124 G CA -0.812 44.697 45.100 0.681 0.000 0.975 124 G HN 0.401 nan 8.290 nan 0.000 0.485 125 R N -0.066 120.640 120.500 0.342 0.000 2.237 125 R HA 0.057 4.393 4.340 -0.008 0.000 0.219 125 R C 0.704 177.077 176.300 0.122 0.000 1.080 125 R CA 0.829 56.912 56.100 -0.028 0.000 0.995 125 R CB -0.142 30.053 30.300 -0.175 0.000 0.875 125 R HN 0.481 nan 8.270 nan 0.000 0.462 126 K N -0.939 119.526 120.400 0.108 0.000 2.352 126 K HA 0.291 4.606 4.320 -0.008 0.000 0.240 126 K C -2.064 174.333 176.600 -0.340 0.000 1.017 126 K CA -2.068 54.109 56.287 -0.183 0.000 0.851 126 K CB 1.623 34.063 32.500 -0.099 0.000 1.261 126 K HN -0.355 nan 8.250 nan 0.000 0.451 127 P HA -0.113 nan 4.420 nan 0.000 0.225 127 P C -0.604 176.682 177.300 -0.023 0.000 1.148 127 P CA 1.417 64.282 63.100 -0.391 0.000 0.779 127 P CB 0.269 31.791 31.700 -0.297 0.000 0.780 128 D N -1.778 118.609 120.400 -0.020 0.000 2.609 128 D HA 0.313 4.948 4.640 -0.008 0.000 0.239 128 D C -1.225 175.099 176.300 0.039 0.000 1.229 128 D CA -0.570 53.443 54.000 0.022 0.000 0.808 128 D CB 2.234 43.028 40.800 -0.011 0.000 1.448 128 D HN -0.246 nan 8.370 nan 0.000 0.433 129 V N -1.172 118.748 119.914 0.010 0.000 3.155 129 V HA 0.719 4.834 4.120 -0.008 0.000 0.313 129 V C -0.101 175.954 176.094 -0.064 0.000 1.162 129 V CA -0.943 61.359 62.300 0.004 0.000 1.048 129 V CB 1.450 33.285 31.823 0.020 0.000 1.092 129 V HN 0.631 nan 8.190 nan 0.000 0.447 130 E N 1.509 121.674 120.200 -0.058 0.000 2.392 130 E HA 0.275 4.620 4.350 -0.008 0.000 0.264 130 E C -2.050 174.490 176.600 -0.101 0.000 1.024 130 E CA -1.455 54.908 56.400 -0.062 0.000 0.903 130 E CB 0.718 30.395 29.700 -0.037 0.000 0.963 130 E HN 0.542 nan 8.360 nan 0.000 0.432 131 P HA -0.115 nan 4.420 nan 0.000 0.240 131 P C 0.428 177.685 177.300 -0.072 0.000 1.186 131 P CA 0.806 63.856 63.100 -0.083 0.000 0.755 131 P CB 0.110 31.778 31.700 -0.054 0.000 0.870 132 K N 0.001 120.358 120.400 -0.071 0.000 2.141 132 K HA 0.138 4.453 4.320 -0.008 0.000 0.202 132 K C 1.967 178.529 176.600 -0.063 0.000 1.045 132 K CA 0.675 56.934 56.287 -0.048 0.000 0.971 132 K CB -0.848 31.635 32.500 -0.028 0.000 0.795 132 K HN 0.010 nan 8.250 nan 0.000 0.459 133 L N 0.971 122.122 121.223 -0.119 0.000 2.083 133 L HA -0.183 4.152 4.340 -0.008 0.000 0.209 133 L C 2.099 178.843 176.870 -0.210 0.000 1.083 133 L CA 1.034 55.778 54.840 -0.160 0.000 0.752 133 L CB -0.475 41.415 42.059 -0.282 0.000 0.899 133 L HN 0.098 nan 8.230 nan 0.000 0.433 134 K N 0.398 120.630 120.400 -0.280 0.000 2.034 134 K HA -0.221 4.094 4.320 -0.008 0.000 0.214 134 K C 1.666 178.242 176.600 -0.040 0.000 1.051 134 K CA 1.809 57.952 56.287 -0.240 0.000 0.931 134 K CB -0.668 31.726 32.500 -0.177 0.000 0.715 134 K HN 0.409 nan 8.250 nan 0.000 0.446 135 D N 0.637 121.023 120.400 -0.022 0.000 2.178 135 D HA -0.134 4.501 4.640 -0.008 0.000 0.202 135 D C 1.871 178.206 176.300 0.058 0.000 0.974 135 D CA 0.666 54.679 54.000 0.022 0.000 0.841 135 D CB -0.042 40.762 40.800 0.006 0.000 0.953 135 D HN 0.177 nan 8.370 nan 0.000 0.478 136 K N 0.168 120.607 120.400 0.066 0.000 2.103 136 K HA -0.156 4.159 4.320 -0.008 0.000 0.207 136 K C 2.058 178.768 176.600 0.184 0.000 1.048 136 K CA 0.615 56.971 56.287 0.114 0.000 0.930 136 K CB -0.277 32.299 32.500 0.128 0.000 0.716 136 K HN 0.105 nan 8.250 nan 0.000 0.444 137 F N 1.144 121.120 119.950 0.044 0.000 2.163 137 F HA -0.171 4.353 4.527 -0.005 0.000 0.297 137 F C 1.986 177.820 175.800 0.057 0.000 1.094 137 F CA 0.907 58.960 58.000 0.089 0.000 1.290 137 F CB -0.263 38.771 39.000 0.057 0.000 1.017 137 F HN -0.254 nan 8.300 nan 0.000 0.483 138 V N 0.571 120.555 119.914 0.116 0.000 2.282 138 V HA -0.339 3.777 4.120 -0.008 0.000 0.249 138 V C 2.254 178.324 176.094 -0.041 0.000 1.057 138 V CA 2.353 64.663 62.300 0.018 0.000 1.032 138 V CB -0.879 30.975 31.823 0.051 0.000 0.645 138 V HN 0.348 nan 8.190 nan 0.000 0.447 139 E N -0.037 120.159 120.200 -0.006 0.000 2.033 139 E HA -0.223 4.122 4.350 -0.008 0.000 0.199 139 E C 2.260 178.846 176.600 -0.024 0.000 1.011 139 E CA 1.721 58.117 56.400 -0.006 0.000 0.815 139 E CB -0.238 29.473 29.700 0.018 0.000 0.755 139 E HN 0.408 nan 8.360 nan 0.000 0.451 140 I N 1.070 121.620 120.570 -0.033 0.000 2.236 140 I HA -0.327 3.838 4.170 -0.008 0.000 0.249 140 I C 2.440 178.550 176.117 -0.011 0.000 1.102 140 I CA 1.139 62.431 61.300 -0.013 0.000 1.365 140 I CB -1.357 36.614 38.000 -0.049 0.000 1.051 140 I HN 0.323 nan 8.210 nan 0.000 0.420 141 C N -0.043 119.139 119.300 -0.197 0.000 2.466 141 C HA -0.097 4.358 4.460 -0.008 0.000 0.278 141 C C 2.830 177.813 174.990 -0.011 0.000 1.288 141 C CA 0.175 59.101 59.018 -0.153 0.000 1.722 141 C CB -0.823 26.757 27.740 -0.268 0.000 2.017 141 C HN 0.523 nan 8.230 nan 0.000 0.488 142 Q N 0.894 120.676 119.800 -0.030 0.000 2.096 142 Q HA -0.275 4.061 4.340 -0.008 0.000 0.208 142 Q C 2.152 178.141 176.000 -0.018 0.000 0.993 142 Q CA 2.210 58.004 55.803 -0.015 0.000 0.862 142 Q CB -0.693 28.034 28.738 -0.019 0.000 0.915 142 Q HN 0.894 nan 8.270 nan 0.000 0.416 143 Q N -1.551 118.231 119.800 -0.029 0.000 2.444 143 Q HA -0.078 4.257 4.340 -0.008 0.000 0.206 143 Q C 0.519 176.372 176.000 -0.246 0.000 0.948 143 Q CA 0.638 56.369 55.803 -0.119 0.000 0.946 143 Q CB 0.107 28.757 28.738 -0.147 0.000 1.027 143 Q HN 0.340 nan 8.270 nan 0.000 0.513 144 Y N -0.916 119.325 120.300 -0.099 0.000 2.445 144 Y HA 0.357 4.905 4.550 -0.003 0.000 0.247 144 Y C 1.338 177.214 175.900 -0.040 0.000 1.129 144 Y CA 0.368 58.408 58.100 -0.099 0.000 1.251 144 Y CB 1.758 40.118 38.460 -0.166 0.000 1.176 144 Y HN 0.296 nan 8.280 nan 0.000 0.522 145 G N 0.680 109.526 108.800 0.078 0.000 2.168 145 G HA2 -0.225 3.731 3.960 -0.008 0.000 0.197 145 G HA3 -0.225 3.731 3.960 -0.008 0.000 0.197 145 G C -0.061 174.876 174.900 0.062 0.000 0.997 145 G CA -0.253 44.881 45.100 0.058 0.000 0.658 145 G HN 0.181 nan 8.290 nan 0.000 0.513 146 I N 2.417 123.026 120.570 0.064 0.000 2.281 146 I HA 0.349 4.514 4.170 -0.008 0.000 0.293 146 I C 1.083 177.213 176.117 0.023 0.000 1.085 146 I CA -0.792 60.535 61.300 0.044 0.000 1.257 146 I CB 0.595 38.616 38.000 0.035 0.000 1.430 146 I HN 0.050 nan 8.210 nan 0.000 0.489 147 I N 6.112 126.695 120.570 0.022 0.000 2.872 147 I HA -0.092 4.073 4.170 -0.008 0.000 0.291 147 I C 1.829 177.956 176.117 0.017 0.000 1.216 147 I CA 0.277 61.586 61.300 0.015 0.000 1.424 147 I CB 0.363 38.371 38.000 0.013 0.000 1.351 147 I HN 0.663 nan 8.210 nan 0.000 0.592 148 K N 3.480 123.888 120.400 0.014 0.000 2.211 148 K HA -0.194 4.121 4.320 -0.008 0.000 0.204 148 K C 1.259 177.874 176.600 0.025 0.000 1.047 148 K CA 1.653 57.953 56.287 0.020 0.000 0.935 148 K CB 0.131 32.640 32.500 0.016 0.000 0.728 148 K HN 0.581 nan 8.250 nan 0.000 0.452 149 E N 0.002 120.213 120.200 0.018 0.000 2.511 149 E HA -0.031 4.315 4.350 -0.008 0.000 0.196 149 E C 0.480 177.092 176.600 0.020 0.000 1.066 149 E CA 0.560 56.970 56.400 0.016 0.000 0.871 149 E CB 0.056 29.762 29.700 0.010 0.000 0.863 149 E HN 0.377 nan 8.360 nan 0.000 0.520 150 N N 0.081 118.796 118.700 0.026 0.000 2.235 150 N HA 0.178 4.913 4.740 -0.008 0.000 0.209 150 N C -0.492 175.050 175.510 0.053 0.000 1.122 150 N CA -0.092 52.975 53.050 0.028 0.000 0.845 150 N CB 0.630 39.131 38.487 0.023 0.000 1.004 150 N HN 0.089 nan 8.380 nan 0.000 0.499 151 I N 1.934 122.546 120.570 0.070 0.000 2.312 151 I HA 0.297 4.462 4.170 -0.008 0.000 0.290 151 I C -0.223 175.951 176.117 0.096 0.000 1.008 151 I CA -0.370 61.002 61.300 0.121 0.000 1.226 151 I CB 1.386 39.478 38.000 0.153 0.000 1.371 151 I HN -0.140 nan 8.210 nan 0.000 0.468 152 I N 5.257 125.886 120.570 0.099 0.000 2.437 152 I HA 0.207 4.372 4.170 -0.008 0.000 0.298 152 I C -0.176 175.979 176.117 0.063 0.000 0.984 152 I CA -0.398 60.944 61.300 0.070 0.000 1.214 152 I CB 1.656 39.696 38.000 0.067 0.000 1.365 152 I HN 0.538 nan 8.210 nan 0.000 0.469 153 D N 6.913 127.338 120.400 0.042 0.000 2.412 153 D HA 0.227 4.862 4.640 -0.008 0.000 0.224 153 D C 0.811 177.138 176.300 0.045 0.000 1.093 153 D CA -0.344 53.669 54.000 0.021 0.000 0.850 153 D CB 1.286 42.083 40.800 -0.005 0.000 1.046 153 D HN 0.426 nan 8.370 nan 0.000 0.507 154 L N 2.692 123.965 121.223 0.085 0.000 2.376 154 L HA -0.096 4.239 4.340 -0.008 0.000 0.219 154 L C 2.509 179.401 176.870 0.037 0.000 1.133 154 L CA 1.030 55.945 54.840 0.125 0.000 0.816 154 L CB -0.672 41.546 42.059 0.265 0.000 0.933 154 L HN 0.446 nan 8.230 nan 0.000 0.449 155 T N -2.363 112.206 114.554 0.025 0.000 2.881 155 T HA -0.193 4.153 4.350 -0.008 0.000 0.270 155 T C 1.590 176.253 174.700 -0.061 0.000 1.068 155 T CA 0.957 63.048 62.100 -0.015 0.000 1.131 155 T CB -0.258 68.608 68.868 -0.004 0.000 0.871 155 T HN 0.358 nan 8.240 nan 0.000 0.479 156 K N 0.984 121.359 120.400 -0.041 0.000 2.487 156 K HA 0.285 4.601 4.320 -0.008 0.000 0.192 156 K C 0.312 176.874 176.600 -0.063 0.000 1.027 156 K CA 0.054 56.312 56.287 -0.048 0.000 1.054 156 K CB -0.370 32.114 32.500 -0.027 0.000 0.824 156 K HN 0.610 nan 8.250 nan 0.000 0.510 157 I N -4.078 116.439 120.570 -0.089 0.000 3.322 157 I HA 0.318 4.483 4.170 -0.008 0.000 0.313 157 I C -0.764 175.220 176.117 -0.222 0.000 1.129 157 I CA -1.480 59.756 61.300 -0.107 0.000 0.963 157 I CB 0.857 38.835 38.000 -0.037 0.000 1.273 157 I HN -0.294 nan 8.210 nan 0.000 0.473 158 D N 1.246 121.514 120.400 -0.220 0.000 2.358 158 D HA 0.187 4.822 4.640 -0.008 0.000 0.258 158 D C 0.190 176.151 176.300 -0.565 0.000 1.223 158 D CA 0.282 54.093 54.000 -0.316 0.000 0.886 158 D CB 0.576 41.266 40.800 -0.184 0.000 1.120 158 D HN 0.527 nan 8.370 nan 0.000 0.482 159 R N 2.637 122.707 120.500 -0.717 0.000 2.586 159 R HA 0.175 4.510 4.340 -0.008 0.000 0.306 159 R C 0.277 176.326 176.300 -0.417 0.000 1.079 159 R CA -0.319 55.191 56.100 -0.984 0.000 1.083 159 R CB -0.462 29.487 30.300 -0.585 0.000 1.306 159 R HN 0.537 nan 8.270 nan 0.000 0.567 160 c N 0.585 119.036 118.600 -0.248 0.000 4.235 160 c HA -0.184 4.381 4.570 -0.008 0.000 0.301 160 c C 1.448 175.674 174.090 0.226 0.000 1.409 160 c CA 0.083 56.430 56.329 0.029 0.000 2.024 160 c CB -2.938 39.649 42.510 0.129 0.000 1.286 160 c HN 0.671 nan 8.230 nan 0.000 0.746 161 F N -0.092 119.840 119.950 -0.032 0.000 2.202 161 F HA -0.285 4.237 4.527 -0.008 0.000 0.301 161 F C 2.353 178.160 175.800 0.012 0.000 1.082 161 F CA 1.627 59.632 58.000 0.008 0.000 1.313 161 F CB -0.105 38.916 39.000 0.034 0.000 1.024 161 F HN 0.498 nan 8.300 nan 0.000 0.495 162 Q N 0.817 120.734 119.800 0.195 0.000 2.152 162 Q HA -0.204 4.132 4.340 -0.008 0.000 0.206 162 Q C 2.014 178.062 176.000 0.079 0.000 0.985 162 Q CA 1.458 57.327 55.803 0.110 0.000 0.863 162 Q CB -0.710 28.072 28.738 0.073 0.000 0.904 162 Q HN 0.485 nan 8.270 nan 0.000 0.422 163 L N 0.176 121.449 121.223 0.082 0.000 2.275 163 L HA -0.049 4.286 4.340 -0.008 0.000 0.215 163 L C 0.628 177.518 176.870 0.033 0.000 1.119 163 L CA 0.275 55.147 54.840 0.053 0.000 0.790 163 L CB -0.272 41.819 42.059 0.054 0.000 0.919 163 L HN 0.140 nan 8.230 nan 0.000 0.443 164 R N 0.737 121.253 120.500 0.028 0.000 2.570 164 R HA 0.357 4.692 4.340 -0.008 0.000 0.277 164 R C 0.465 176.753 176.300 -0.021 0.000 1.039 164 R CA 0.678 56.762 56.100 -0.026 0.000 1.065 164 R CB 0.205 30.435 30.300 -0.116 0.000 0.964 164 R HN 0.254 nan 8.270 nan 0.000 0.428 165 G N 0.000 108.788 108.800 -0.020 0.000 5.446 165 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 165 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 165 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925