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 1qol_1_F DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMCLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYDQXXX XXXXKAKVQR KLK 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.288 176.300 -0.021 0.000 1.140 29 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 29 M CB 0.000 32.130 32.600 -0.783 0.000 1.302 30 E N 4.816 125.003 120.200 -0.022 0.000 2.092 30 E HA 0.554 4.939 4.350 0.057 0.000 0.271 30 E C -1.786 174.846 176.600 0.053 0.000 0.919 30 E CA -0.489 55.953 56.400 0.070 0.000 0.760 30 E CB 0.980 30.697 29.700 0.029 0.000 1.106 30 E HN 0.646 nan 8.360 nan 0.000 0.408 31 L N 3.203 124.519 121.223 0.154 0.000 2.343 31 L HA 0.424 4.799 4.340 0.057 0.000 0.275 31 L C 0.182 177.114 176.870 0.104 0.000 1.056 31 L CA -0.864 54.008 54.840 0.053 0.000 0.804 31 L CB 1.750 43.793 42.059 -0.028 0.000 1.203 31 L HN 0.462 nan 8.230 nan 0.000 0.440 32 T N 3.550 118.131 114.554 0.045 0.000 2.767 32 T HA 0.518 4.902 4.350 0.057 0.000 0.288 32 T C 0.303 175.051 174.700 0.081 0.000 0.963 32 T CA -0.476 61.657 62.100 0.056 0.000 1.019 32 T CB 0.952 69.836 68.868 0.026 0.000 0.923 32 T HN 0.282 nan 8.240 nan 0.000 0.468 33 L N 2.154 123.441 121.223 0.106 0.000 2.488 33 L HA 0.320 4.694 4.340 0.057 0.000 0.249 33 L C 1.890 178.833 176.870 0.122 0.000 1.151 33 L CA -0.965 53.977 54.840 0.169 0.000 0.806 33 L CB 0.085 42.276 42.059 0.219 0.000 1.261 33 L HN 0.763 nan 8.230 nan 0.000 0.484 34 Y N 0.755 121.076 120.300 0.035 0.000 2.483 34 Y HA -0.154 4.431 4.550 0.058 0.000 0.291 34 Y C 1.597 177.508 175.900 0.018 0.000 1.143 34 Y CA 0.851 58.967 58.100 0.027 0.000 1.289 34 Y CB -0.873 37.624 38.460 0.061 0.000 0.983 34 Y HN 0.696 nan 8.280 nan 0.000 0.556 35 N N -0.149 118.128 118.700 -0.704 0.000 2.235 35 N HA 0.184 4.959 4.740 0.057 0.000 0.209 35 N C 1.537 176.892 175.510 -0.259 0.000 1.122 35 N CA 0.542 53.206 53.050 -0.644 0.000 0.845 35 N CB 0.084 38.164 38.487 -0.679 0.000 1.004 35 N HN 0.552 nan 8.380 nan 0.000 0.499 36 G N 0.754 109.465 108.800 -0.147 0.000 2.328 36 G HA2 -0.398 3.596 3.960 0.057 0.000 0.256 36 G HA3 -0.398 3.596 3.960 0.057 0.000 0.256 36 G C -0.092 174.780 174.900 -0.047 0.000 1.014 36 G CA 0.535 45.594 45.100 -0.069 0.000 0.620 36 G HN 0.715 nan 8.290 nan 0.000 0.530 37 E N 1.464 121.624 120.200 -0.067 0.000 2.415 37 E HA 0.340 4.725 4.350 0.057 0.000 0.263 37 E C 0.331 176.928 176.600 -0.005 0.000 0.995 37 E CA -0.018 56.355 56.400 -0.044 0.000 0.915 37 E CB 0.265 29.925 29.700 -0.066 0.000 0.951 37 E HN 0.418 nan 8.360 nan 0.000 0.449 38 K N 3.734 124.136 120.400 0.004 0.000 2.118 38 K HA 0.326 4.681 4.320 0.057 0.000 0.267 38 K C -0.294 176.329 176.600 0.038 0.000 0.991 38 K CA -0.549 55.759 56.287 0.034 0.000 0.916 38 K CB 1.478 33.991 32.500 0.022 0.000 1.041 38 K HN 0.417 nan 8.250 nan 0.000 0.455 39 K N 0.558 121.019 120.400 0.102 0.000 2.556 39 K HA 0.285 4.640 4.320 0.057 0.000 0.274 39 K C -1.487 175.186 176.600 0.121 0.000 0.966 39 K CA -0.540 55.779 56.287 0.054 0.000 0.865 39 K CB 2.197 34.697 32.500 0.000 0.000 1.444 39 K HN 0.440 nan 8.250 nan 0.000 0.433 40 T N 2.698 117.196 114.554 -0.092 0.000 2.771 40 T HA 0.570 4.955 4.350 0.057 0.000 0.281 40 T C -1.259 173.253 174.700 -0.314 0.000 0.982 40 T CA -0.321 61.734 62.100 -0.076 0.000 0.978 40 T CB 0.094 68.881 68.868 -0.135 0.000 0.930 40 T HN 0.277 nan 8.240 nan 0.000 0.447 41 F N 1.933 121.808 119.950 -0.126 0.000 2.561 41 F HA 0.666 5.227 4.527 0.056 0.000 0.321 41 F C -0.389 175.323 175.800 -0.148 0.000 1.065 41 F CA -1.350 56.637 58.000 -0.022 0.000 0.934 41 F CB 1.179 40.378 39.000 0.332 0.000 1.215 41 F HN 0.455 nan 8.300 nan 0.000 0.471 42 Y N -0.736 119.812 120.300 0.414 0.000 2.602 42 Y HA 0.627 5.210 4.550 0.056 0.000 0.330 42 Y C 0.214 176.233 175.900 0.199 0.000 1.114 42 Y CA -1.300 56.905 58.100 0.175 0.000 1.182 42 Y CB 1.156 39.538 38.460 -0.130 0.000 1.305 42 Y HN 0.385 nan 8.280 nan 0.000 0.502 43 S N 0.960 116.860 115.700 0.333 0.000 2.617 43 S HA 0.649 5.154 4.470 0.057 0.000 0.283 43 S C -0.604 174.039 174.600 0.072 0.000 1.189 43 S CA -0.964 57.371 58.200 0.226 0.000 1.036 43 S CB 0.687 64.042 63.200 0.258 0.000 1.014 43 S HN 0.442 nan 8.310 nan 0.000 0.522 44 R N 1.998 122.512 120.500 0.023 0.000 2.532 44 R HA 0.404 4.779 4.340 0.057 0.000 0.297 44 R C -2.832 173.457 176.300 -0.019 0.000 0.984 44 R CA -2.020 54.061 56.100 -0.033 0.000 0.884 44 R CB 1.761 32.016 30.300 -0.075 0.000 1.182 44 R HN 0.414 nan 8.270 nan 0.000 0.442 45 P HA -0.049 nan 4.420 nan 0.000 0.271 45 P C -0.786 176.509 177.300 -0.009 0.000 1.233 45 P CA -0.206 62.892 63.100 -0.003 0.000 0.789 45 P CB 0.702 32.403 31.700 0.002 0.000 0.951 46 N N 1.526 120.227 118.700 0.000 0.000 2.790 46 N HA 0.088 4.863 4.740 0.057 0.000 0.256 46 N C -0.053 175.455 175.510 -0.003 0.000 1.409 46 N CA -0.283 52.769 53.050 0.003 0.000 0.799 46 N CB -0.487 38.007 38.487 0.010 0.000 1.170 46 N HN 0.115 nan 8.380 nan 0.000 0.507 47 N N 0.440 119.141 118.700 0.001 0.000 2.424 47 N HA 0.000 4.775 4.740 0.057 0.000 0.178 47 N C -0.493 174.755 175.510 -0.437 0.000 1.060 47 N CA 0.719 53.620 53.050 -0.248 0.000 0.901 47 N CB 0.120 38.348 38.487 -0.432 0.000 0.979 47 N HN 0.521 nan 8.380 nan 0.000 0.451 48 H N -0.010 119.059 119.070 -0.001 0.000 2.511 48 H HA 0.279 4.871 4.556 0.060 0.000 0.228 48 H C -0.680 174.685 175.328 0.063 0.000 1.424 48 H CA -0.955 55.114 56.048 0.034 0.000 1.321 48 H CB -0.297 29.489 29.762 0.040 0.000 1.720 48 H HN -0.128 nan 8.280 nan 0.000 0.512 49 D N 1.173 121.665 120.400 0.154 0.000 2.955 49 D HA -0.204 4.470 4.640 0.057 0.000 0.226 49 D C -0.178 176.203 176.300 0.135 0.000 1.178 49 D CA 0.766 54.874 54.000 0.180 0.000 0.808 49 D CB -0.922 40.026 40.800 0.247 0.000 1.099 49 D HN 0.773 nan 8.370 nan 0.000 0.421 50 N N -0.372 118.288 118.700 -0.067 0.000 2.652 50 N HA 0.214 4.988 4.740 0.057 0.000 0.259 50 N C 1.330 176.552 175.510 -0.481 0.000 1.240 50 N CA 0.456 53.210 53.050 -0.494 0.000 0.951 50 N CB 0.496 38.733 38.487 -0.418 0.000 1.281 50 N HN 0.254 nan 8.380 nan 0.000 0.507 51 A N 1.389 124.068 122.820 -0.235 0.000 1.930 51 A HA -0.107 4.248 4.320 0.057 0.000 0.217 51 A C 1.941 179.370 177.584 -0.258 0.000 1.175 51 A CA 0.685 52.611 52.037 -0.186 0.000 0.627 51 A CB -0.840 18.083 19.000 -0.128 0.000 0.815 51 A HN 0.710 nan 8.150 nan 0.000 0.443 52 W N -0.492 120.726 121.300 -0.137 0.000 2.388 52 W HA -0.054 4.641 4.660 0.059 0.000 0.294 52 W C 1.449 177.869 176.519 -0.165 0.000 1.212 52 W CA 1.077 58.334 57.345 -0.147 0.000 1.271 52 W CB -1.254 28.137 29.460 -0.115 0.000 1.126 52 W HN 0.294 nan 8.180 nan 0.000 0.535 53 L N 2.617 123.087 121.223 -1.255 0.000 2.156 53 L HA -0.059 4.315 4.340 0.057 0.000 0.208 53 L C 2.033 178.555 176.870 -0.581 0.000 1.095 53 L CA 1.931 56.119 54.840 -1.087 0.000 0.770 53 L CB -1.100 40.031 42.059 -1.547 0.000 0.914 53 L HN -0.183 nan 8.230 nan 0.000 0.439 54 N N 0.107 118.531 118.700 -0.460 0.000 2.270 54 N HA -0.043 4.731 4.740 0.057 0.000 0.181 54 N C 1.834 177.225 175.510 -0.198 0.000 1.016 54 N CA 1.270 54.167 53.050 -0.256 0.000 0.870 54 N CB -0.252 38.126 38.487 -0.182 0.000 0.979 54 N HN 0.502 nan 8.380 nan 0.000 0.431 55 A N 1.401 124.095 122.820 -0.210 0.000 1.877 55 A HA -0.078 4.277 4.320 0.057 0.000 0.216 55 A C 2.313 179.747 177.584 -0.251 0.000 1.186 55 A CA 0.948 52.900 52.037 -0.142 0.000 0.620 55 A CB -0.682 18.260 19.000 -0.096 0.000 0.822 55 A HN 0.185 nan 8.150 nan 0.000 0.443 56 I N -0.294 120.083 120.570 -0.321 0.000 2.142 56 I HA -0.275 3.930 4.170 0.057 0.000 0.240 56 I C 2.367 178.096 176.117 -0.646 0.000 1.078 56 I CA 1.275 62.255 61.300 -0.534 0.000 1.343 56 I CB -0.449 37.228 38.000 -0.538 0.000 1.046 56 I HN 0.279 nan 8.210 nan 0.000 0.405 57 L N 0.126 121.095 121.223 -0.423 0.000 2.129 57 L HA -0.276 4.099 4.340 0.057 0.000 0.212 57 L C 2.758 179.469 176.870 -0.265 0.000 1.087 57 L CA 1.230 55.945 54.840 -0.209 0.000 0.757 57 L CB -0.622 41.443 42.059 0.010 0.000 0.896 57 L HN 0.394 nan 8.230 nan 0.000 0.434 58 Q N -0.600 119.021 119.800 -0.300 0.000 2.020 58 Q HA -0.165 4.209 4.340 0.057 0.000 0.198 58 Q C 2.277 177.831 176.000 -0.744 0.000 0.974 58 Q CA 1.202 56.737 55.803 -0.446 0.000 0.829 58 Q CB -0.628 27.831 28.738 -0.464 0.000 0.894 58 Q HN 0.356 nan 8.270 nan 0.000 0.433 59 L N 0.551 121.266 121.223 -0.847 0.000 2.081 59 L HA -0.169 4.205 4.340 0.057 0.000 0.212 59 L C 2.046 178.867 176.870 -0.082 0.000 1.080 59 L CA 1.694 56.207 54.840 -0.545 0.000 0.754 59 L CB -0.713 41.153 42.059 -0.321 0.000 0.893 59 L HN 0.019 nan 8.230 nan 0.000 0.433 60 F N 0.094 119.915 119.950 -0.214 0.000 2.113 60 F HA -0.115 4.440 4.527 0.048 0.000 0.297 60 F C 2.773 178.458 175.800 -0.191 0.000 1.103 60 F CA 1.490 59.413 58.000 -0.130 0.000 1.248 60 F CB -1.129 37.835 39.000 -0.060 0.000 0.999 60 F HN 0.181 nan 8.300 nan 0.000 0.475 61 R N -0.311 120.074 120.500 -0.192 0.000 2.152 61 R HA -0.221 4.154 4.340 0.057 0.000 0.232 61 R C 2.019 178.172 176.300 -0.245 0.000 1.117 61 R CA 1.217 57.057 56.100 -0.433 0.000 0.981 61 R CB -1.311 28.363 30.300 -1.044 0.000 0.870 61 R HN 0.361 nan 8.270 nan 0.000 0.451 62 Y N -0.163 120.052 120.300 -0.142 0.000 2.206 62 Y HA -0.053 4.530 4.550 0.056 0.000 0.292 62 Y C 1.766 177.724 175.900 0.097 0.000 1.123 62 Y CA 1.662 59.828 58.100 0.110 0.000 1.142 62 Y CB 0.009 38.662 38.460 0.322 0.000 1.006 62 Y HN -0.024 nan 8.280 nan 0.000 0.518 63 V N -1.465 118.602 119.914 0.254 0.000 3.573 63 V HA 0.095 4.250 4.120 0.057 0.000 0.270 63 V C 0.069 176.195 176.094 0.053 0.000 1.221 63 V CA 0.786 63.188 62.300 0.170 0.000 1.163 63 V CB -1.129 30.819 31.823 0.209 0.000 0.847 63 V HN 0.455 nan 8.190 nan 0.000 0.468 64 E N 0.548 120.746 120.200 -0.004 0.000 2.484 64 E HA -0.196 4.188 4.350 0.057 0.000 0.181 64 E C -0.160 176.447 176.600 0.012 0.000 1.458 64 E CA 0.809 57.195 56.400 -0.024 0.000 0.667 64 E CB -0.923 28.766 29.700 -0.019 0.000 1.125 64 E HN 0.834 nan 8.360 nan 0.000 0.384 65 E N 2.091 122.273 120.200 -0.029 0.000 2.437 65 E HA 0.306 4.691 4.350 0.057 0.000 0.238 65 E C -2.209 174.330 176.600 -0.102 0.000 0.969 65 E CA -2.290 54.028 56.400 -0.137 0.000 0.759 65 E CB 0.995 30.402 29.700 -0.488 0.000 1.283 65 E HN -0.027 nan 8.360 nan 0.000 0.416 66 P HA -0.106 nan 4.420 nan 0.000 0.220 66 P C 0.860 178.180 177.300 0.034 0.000 1.144 66 P CA 0.531 63.636 63.100 0.007 0.000 0.800 66 P CB -0.002 31.685 31.700 -0.022 0.000 0.772 67 F N -0.605 119.216 119.950 -0.214 0.000 2.111 67 F HA -0.207 4.356 4.527 0.060 0.000 0.300 67 F C 1.243 176.859 175.800 -0.306 0.000 1.088 67 F CA 1.703 59.496 58.000 -0.345 0.000 1.243 67 F CB -0.371 38.263 39.000 -0.610 0.000 0.996 67 F HN -0.144 nan 8.300 nan 0.000 0.483 68 F N -0.803 119.385 119.950 0.398 0.000 2.735 68 F HA 0.176 4.729 4.527 0.043 0.000 0.304 68 F C 1.504 177.300 175.800 -0.007 0.000 1.119 68 F CA -0.458 57.650 58.000 0.179 0.000 1.280 68 F CB -0.574 38.531 39.000 0.176 0.000 0.994 68 F HN -0.146 nan 8.300 nan 0.000 0.520 69 D N 0.880 121.428 120.400 0.246 0.000 2.218 69 D HA -0.215 4.460 4.640 0.057 0.000 0.204 69 D C 2.171 178.596 176.300 0.208 0.000 0.976 69 D CA 1.389 55.523 54.000 0.223 0.000 0.853 69 D CB -0.114 40.792 40.800 0.178 0.000 0.939 69 D HN 0.473 nan 8.370 nan 0.000 0.481 70 W N 0.353 121.733 121.300 0.133 0.000 2.421 70 W HA -0.064 4.625 4.660 0.048 0.000 0.270 70 W C 1.237 177.823 176.519 0.113 0.000 1.233 70 W CA 0.528 57.925 57.345 0.087 0.000 1.226 70 W CB -1.085 28.401 29.460 0.044 0.000 1.121 70 W HN -0.116 nan 8.180 nan 0.000 0.579 71 V N 0.524 120.087 119.914 -0.585 0.000 2.341 71 V HA -0.221 3.933 4.120 0.057 0.000 0.240 71 V C 2.279 178.258 176.094 -0.190 0.000 1.035 71 V CA 1.542 63.476 62.300 -0.609 0.000 1.033 71 V CB -1.598 29.757 31.823 -0.781 0.000 0.678 71 V HN 0.008 nan 8.190 nan 0.000 0.464 72 Y N 2.255 122.463 120.300 -0.153 0.000 1.993 72 Y HA -0.275 4.309 4.550 0.056 0.000 0.267 72 Y C 2.231 178.140 175.900 0.014 0.000 1.155 72 Y CA 2.123 60.212 58.100 -0.017 0.000 1.105 72 Y CB -0.424 38.080 38.460 0.072 0.000 0.960 72 Y HN 0.219 nan 8.280 nan 0.000 0.486 73 S N 0.134 115.902 115.700 0.113 0.000 3.227 73 S HA 0.095 4.600 4.470 0.057 0.000 0.249 73 S C 0.044 174.529 174.600 -0.191 0.000 1.322 73 S CA 0.160 58.291 58.200 -0.115 0.000 1.253 73 S CB -0.526 62.745 63.200 0.118 0.000 1.076 73 S HN 0.305 nan 8.310 nan 0.000 0.471 74 S N 1.477 117.057 115.700 -0.199 0.000 2.451 74 S HA 0.440 4.944 4.470 0.057 0.000 0.301 74 S C -1.745 172.758 174.600 -0.161 0.000 1.116 74 S CA -1.796 56.328 58.200 -0.128 0.000 1.093 74 S CB 1.021 64.184 63.200 -0.062 0.000 1.017 74 S HN 0.048 nan 8.310 nan 0.000 0.482 75 P HA -0.064 nan 4.420 nan 0.000 0.215 75 P C -0.085 177.169 177.300 -0.077 0.000 1.157 75 P CA 1.055 64.091 63.100 -0.106 0.000 0.868 75 P CB 0.089 31.748 31.700 -0.068 0.000 0.788 76 E N -0.030 120.141 120.200 -0.049 0.000 2.369 76 E HA 0.067 4.451 4.350 0.057 0.000 0.255 76 E C 0.151 176.725 176.600 -0.044 0.000 1.172 76 E CA -0.389 55.994 56.400 -0.028 0.000 0.932 76 E CB 0.111 29.811 29.700 0.001 0.000 1.040 76 E HN -0.019 nan 8.360 nan 0.000 0.454 77 N N 1.866 120.549 118.700 -0.028 0.000 2.645 77 N HA 0.075 4.849 4.740 0.057 0.000 0.233 77 N C -0.655 174.831 175.510 -0.040 0.000 1.058 77 N CA -0.091 52.935 53.050 -0.040 0.000 0.942 77 N CB -0.042 38.440 38.487 -0.008 0.000 1.210 77 N HN 0.395 nan 8.380 nan 0.000 0.512 78 L N 2.801 123.979 121.223 -0.074 0.000 2.978 78 L HA 0.168 4.543 4.340 0.057 0.000 0.239 78 L C 1.433 178.214 176.870 -0.149 0.000 1.293 78 L CA -0.118 54.684 54.840 -0.063 0.000 1.085 78 L CB -0.051 41.992 42.059 -0.028 0.000 1.432 78 L HN 0.375 nan 8.230 nan 0.000 0.512 79 T N -0.282 114.177 114.554 -0.159 0.000 2.821 79 T HA -0.104 4.280 4.350 0.057 0.000 0.267 79 T C 1.954 176.515 174.700 -0.232 0.000 1.046 79 T CA 1.211 63.178 62.100 -0.221 0.000 1.139 79 T CB 0.037 68.789 68.868 -0.192 0.000 0.871 79 T HN 0.280 nan 8.240 nan 0.000 0.454 80 L N 0.548 121.636 121.223 -0.223 0.000 1.994 80 L HA -0.132 4.243 4.340 0.057 0.000 0.208 80 L C 2.754 179.582 176.870 -0.069 0.000 1.071 80 L CA 1.411 56.129 54.840 -0.204 0.000 0.745 80 L CB -0.409 41.551 42.059 -0.165 0.000 0.892 80 L HN 0.159 nan 8.230 nan 0.000 0.431 81 E N 0.136 120.342 120.200 0.010 0.000 2.070 81 E HA -0.251 4.134 4.350 0.057 0.000 0.197 81 E C 2.184 178.885 176.600 0.168 0.000 1.004 81 E CA 1.505 57.994 56.400 0.148 0.000 0.805 81 E CB -0.493 29.394 29.700 0.312 0.000 0.744 81 E HN 0.469 nan 8.360 nan 0.000 0.451 82 A N 0.508 123.332 122.820 0.007 0.000 2.032 82 A HA -0.208 4.146 4.320 0.057 0.000 0.221 82 A C 2.187 179.742 177.584 -0.047 0.000 1.165 82 A CA 1.371 53.349 52.037 -0.099 0.000 0.645 82 A CB -0.683 18.096 19.000 -0.369 0.000 0.807 82 A HN 0.241 nan 8.150 nan 0.000 0.453 83 I N -1.377 119.169 120.570 -0.040 0.000 2.480 83 I HA -0.151 4.054 4.170 0.057 0.000 0.251 83 I C 2.477 178.619 176.117 0.041 0.000 1.124 83 I CA 1.349 62.656 61.300 0.013 0.000 1.444 83 I CB -0.310 37.681 38.000 -0.016 0.000 1.098 83 I HN 0.386 nan 8.210 nan 0.000 0.428 84 K N 1.145 121.576 120.400 0.052 0.000 2.001 84 K HA -0.256 4.099 4.320 0.057 0.000 0.208 84 K C 2.222 178.897 176.600 0.125 0.000 1.048 84 K CA 1.588 57.911 56.287 0.060 0.000 0.932 84 K CB -0.090 32.453 32.500 0.071 0.000 0.715 84 K HN 0.196 nan 8.250 nan 0.000 0.437 85 Q N 0.695 120.628 119.800 0.222 0.000 2.030 85 Q HA -0.193 4.182 4.340 0.057 0.000 0.204 85 Q C 2.207 178.384 176.000 0.295 0.000 0.986 85 Q CA 1.730 57.713 55.803 0.300 0.000 0.843 85 Q CB -0.139 28.903 28.738 0.507 0.000 0.904 85 Q HN 0.379 nan 8.270 nan 0.000 0.420 86 L N 0.405 121.806 121.223 0.297 0.000 2.081 86 L HA -0.249 4.125 4.340 0.057 0.000 0.212 86 L C 2.398 179.362 176.870 0.155 0.000 1.080 86 L CA 1.582 56.572 54.840 0.249 0.000 0.754 86 L CB -0.305 41.871 42.059 0.194 0.000 0.893 86 L HN 0.369 nan 8.230 nan 0.000 0.433 87 E N -0.435 119.827 120.200 0.103 0.000 2.072 87 E HA -0.206 4.178 4.350 0.057 0.000 0.190 87 E C 1.697 178.338 176.600 0.069 0.000 0.982 87 E CA 1.076 57.504 56.400 0.046 0.000 0.803 87 E CB 0.044 29.723 29.700 -0.035 0.000 0.755 87 E HN 0.425 nan 8.360 nan 0.000 0.453 88 D N 0.360 120.813 120.400 0.090 0.000 2.221 88 D HA -0.128 4.546 4.640 0.057 0.000 0.204 88 D C 1.801 178.163 176.300 0.103 0.000 0.982 88 D CA 0.854 54.908 54.000 0.091 0.000 0.857 88 D CB 0.084 40.943 40.800 0.099 0.000 0.934 88 D HN 0.194 nan 8.370 nan 0.000 0.475 89 L N -0.269 121.032 121.223 0.130 0.000 2.253 89 L HA 0.029 4.404 4.340 0.057 0.000 0.205 89 L C 2.384 179.326 176.870 0.119 0.000 1.078 89 L CA 1.178 56.099 54.840 0.135 0.000 0.805 89 L CB -0.349 41.806 42.059 0.159 0.000 0.963 89 L HN 0.069 nan 8.230 nan 0.000 0.459 90 T N -4.082 110.533 114.554 0.102 0.000 3.031 90 T HA 0.204 4.588 4.350 0.057 0.000 0.254 90 T C 1.570 176.308 174.700 0.063 0.000 1.060 90 T CA 0.780 62.931 62.100 0.085 0.000 1.135 90 T CB 0.612 69.522 68.868 0.070 0.000 0.896 90 T HN 0.392 nan 8.240 nan 0.000 0.472 91 G N 1.343 110.177 108.800 0.056 0.000 2.175 91 G HA2 -0.176 3.818 3.960 0.057 0.000 0.244 91 G HA3 -0.176 3.818 3.960 0.057 0.000 0.244 91 G C -0.026 174.897 174.900 0.039 0.000 0.982 91 G CA 0.137 45.265 45.100 0.046 0.000 0.641 91 G HN 0.648 nan 8.290 nan 0.000 0.527 92 L N 0.407 121.645 121.223 0.026 0.000 2.439 92 L HA 0.591 4.966 4.340 0.057 0.000 0.259 92 L C 0.570 177.458 176.870 0.030 0.000 1.129 92 L CA -0.752 54.093 54.840 0.009 0.000 0.803 92 L CB 0.604 42.641 42.059 -0.036 0.000 1.161 92 L HN 0.140 nan 8.230 nan 0.000 0.462 93 E N 1.726 121.965 120.200 0.065 0.000 2.146 93 E HA 0.323 4.708 4.350 0.057 0.000 0.282 93 E C -0.325 176.356 176.600 0.134 0.000 0.989 93 E CA -0.128 56.405 56.400 0.222 0.000 0.799 93 E CB 1.207 31.040 29.700 0.221 0.000 1.088 93 E HN 0.446 nan 8.360 nan 0.000 0.397 94 L N 3.044 124.331 121.223 0.106 0.000 3.358 94 L HA 0.185 4.560 4.340 0.057 0.000 0.301 94 L C 0.989 177.995 176.870 0.226 0.000 1.276 94 L CA -0.180 54.678 54.840 0.030 0.000 1.028 94 L CB -0.100 41.926 42.059 -0.056 0.000 1.421 94 L HN 0.651 nan 8.230 nan 0.000 0.604 95 H N -0.321 118.808 119.070 0.100 0.000 2.529 95 H HA 0.114 4.704 4.556 0.058 0.000 0.277 95 H C 0.043 175.457 175.328 0.144 0.000 0.999 95 H CA 0.398 56.519 56.048 0.122 0.000 1.256 95 H CB 0.606 30.417 29.762 0.082 0.000 1.402 95 H HN 0.422 nan 8.280 nan 0.000 0.566 96 E N 0.999 121.352 120.200 0.256 0.000 3.651 96 E HA 0.325 4.709 4.350 0.057 0.000 0.220 96 E C -0.025 176.670 176.600 0.160 0.000 1.222 96 E CA -0.307 56.200 56.400 0.179 0.000 1.114 96 E CB 1.326 31.082 29.700 0.094 0.000 1.278 96 E HN 0.519 nan 8.360 nan 0.000 0.412 97 G N 0.401 109.381 108.800 0.301 0.000 2.796 97 G HA2 0.112 4.107 3.960 0.057 0.000 0.571 97 G HA3 0.112 4.107 3.960 0.057 0.000 0.571 97 G C -0.034 174.689 174.900 -0.295 0.000 1.370 97 G CA -0.678 44.591 45.100 0.282 0.000 0.856 97 G HN 0.714 nan 8.290 nan 0.000 0.538 98 G N -0.948 107.378 108.800 -0.791 0.000 2.411 98 G HA2 0.767 4.761 3.960 0.057 0.000 0.295 98 G HA3 0.767 4.761 3.960 0.057 0.000 0.295 98 G C -3.287 171.174 174.900 -0.732 0.000 1.542 98 G CA 0.233 44.702 45.100 -1.051 0.000 0.814 98 G HN 0.983 nan 8.290 nan 0.000 0.557 99 P HA 0.238 nan 4.420 nan 0.000 0.279 99 P C -1.823 175.371 177.300 -0.175 0.000 1.318 99 P CA -1.261 61.704 63.100 -0.225 0.000 0.819 99 P CB 2.061 33.661 31.700 -0.167 0.000 0.927 100 P HA -0.246 nan 4.420 nan 0.000 0.215 100 P C 1.377 178.676 177.300 -0.002 0.000 1.157 100 P CA 1.632 64.764 63.100 0.053 0.000 0.874 100 P CB -0.099 31.640 31.700 0.065 0.000 0.790 101 A N 0.401 123.202 122.820 -0.032 0.000 1.883 101 A HA -0.162 4.192 4.320 0.057 0.000 0.217 101 A C 2.594 180.196 177.584 0.030 0.000 1.186 101 A CA 1.741 53.764 52.037 -0.024 0.000 0.624 101 A CB -1.635 17.324 19.000 -0.069 0.000 0.822 101 A HN 0.130 nan 8.150 nan 0.000 0.444 102 L N -0.457 120.763 121.223 -0.005 0.000 2.012 102 L HA -0.196 4.178 4.340 0.057 0.000 0.210 102 L C 2.591 179.518 176.870 0.096 0.000 1.073 102 L CA 1.422 56.290 54.840 0.046 0.000 0.748 102 L CB -0.830 41.214 42.059 -0.025 0.000 0.891 102 L HN 0.277 nan 8.230 nan 0.000 0.431 103 V N 0.461 120.387 119.914 0.019 0.000 2.252 103 V HA -0.342 3.813 4.120 0.057 0.000 0.249 103 V C 2.353 178.513 176.094 0.110 0.000 1.056 103 V CA 2.165 64.491 62.300 0.043 0.000 1.022 103 V CB -0.452 31.399 31.823 0.048 0.000 0.641 103 V HN 0.330 nan 8.190 nan 0.000 0.445 104 I N -1.091 119.547 120.570 0.114 0.000 2.208 104 I HA -0.304 3.901 4.170 0.057 0.000 0.245 104 I C 2.424 178.651 176.117 0.184 0.000 1.097 104 I CA 2.115 63.506 61.300 0.152 0.000 1.363 104 I CB -0.418 37.647 38.000 0.108 0.000 1.051 104 I HN 0.537 nan 8.210 nan 0.000 0.413 105 W N 2.358 123.658 121.300 0.001 0.000 2.355 105 W HA -0.231 4.463 4.660 0.057 0.000 0.309 105 W C 2.036 178.578 176.519 0.038 0.000 1.206 105 W CA 1.411 58.759 57.345 0.004 0.000 1.284 105 W CB -0.339 29.113 29.460 -0.013 0.000 1.145 105 W HN 0.166 nan 8.180 nan 0.000 0.502 106 N N 1.224 120.029 118.700 0.175 0.000 2.585 106 N HA -0.153 4.621 4.740 0.057 0.000 0.188 106 N C 1.226 176.785 175.510 0.082 0.000 1.102 106 N CA 1.727 54.835 53.050 0.097 0.000 0.920 106 N CB -0.572 37.990 38.487 0.125 0.000 0.963 106 N HN 0.520 nan 8.380 nan 0.000 0.447 107 I N -2.741 117.809 120.570 -0.033 0.000 3.947 107 I HA 0.210 4.415 4.170 0.057 0.000 0.327 107 I C 1.186 177.088 176.117 -0.357 0.000 1.519 107 I CA -0.368 60.783 61.300 -0.249 0.000 1.122 107 I CB 0.299 38.169 38.000 -0.216 0.000 1.146 107 I HN -0.127 nan 8.210 nan 0.000 0.442 108 K N 1.517 121.778 120.400 -0.232 0.000 2.283 108 K HA -0.169 4.185 4.320 0.057 0.000 0.202 108 K C 1.619 178.089 176.600 -0.216 0.000 1.048 108 K CA 1.621 57.763 56.287 -0.242 0.000 0.948 108 K CB -0.656 31.646 32.500 -0.329 0.000 0.742 108 K HN 0.638 nan 8.250 nan 0.000 0.458 109 H N 0.668 119.613 119.070 -0.210 0.000 2.547 109 H HA 0.101 4.667 4.556 0.018 0.000 0.272 109 H C 1.551 176.821 175.328 -0.097 0.000 0.989 109 H CA 0.402 56.361 56.048 -0.147 0.000 1.214 109 H CB -0.138 29.546 29.762 -0.130 0.000 1.389 109 H HN 0.232 nan 8.280 nan 0.000 0.577 110 L N 0.492 121.388 121.223 -0.545 0.000 2.556 110 L HA 0.260 4.635 4.340 0.057 0.000 0.226 110 L C 0.562 177.317 176.870 -0.192 0.000 1.089 110 L CA -0.047 54.593 54.840 -0.333 0.000 0.864 110 L CB 0.344 42.123 42.059 -0.466 0.000 1.067 110 L HN 0.011 nan 8.230 nan 0.000 0.477 111 L N -0.552 120.501 121.223 -0.283 0.000 2.399 111 L HA 0.112 4.486 4.340 0.057 0.000 0.266 111 L C 1.500 178.292 176.870 -0.131 0.000 1.114 111 L CA -0.299 54.391 54.840 -0.249 0.000 0.804 111 L CB 0.909 42.754 42.059 -0.355 0.000 1.146 111 L HN 0.045 nan 8.230 nan 0.000 0.451 112 H N -0.075 118.911 119.070 -0.141 0.000 2.470 112 H HA 0.026 4.616 4.556 0.057 0.000 0.289 112 H C 0.374 175.645 175.328 -0.095 0.000 1.033 112 H CA 0.567 56.557 56.048 -0.097 0.000 1.331 112 H CB 0.176 29.888 29.762 -0.084 0.000 1.414 112 H HN 0.534 nan 8.280 nan 0.000 0.545 113 T N 0.908 115.079 114.554 -0.639 0.000 2.913 113 T HA 0.402 4.786 4.350 0.057 0.000 0.297 113 T C 0.674 175.196 174.700 -0.297 0.000 1.029 113 T CA 0.035 61.800 62.100 -0.558 0.000 1.104 113 T CB 1.131 69.796 68.868 -0.338 0.000 0.964 113 T HN 0.593 nan 8.240 nan 0.000 0.532 114 G N 1.868 110.539 108.800 -0.215 0.000 2.442 114 G HA2 0.486 4.481 3.960 0.057 0.000 0.249 114 G HA3 0.486 4.481 3.960 0.057 0.000 0.249 114 G C -0.712 174.134 174.900 -0.090 0.000 1.263 114 G CA -0.409 44.616 45.100 -0.126 0.000 0.846 114 G HN 0.555 nan 8.290 nan 0.000 0.555 115 I N 1.928 122.454 120.570 -0.074 0.000 2.478 115 I HA 0.550 4.754 4.170 0.057 0.000 0.287 115 I C 0.648 176.805 176.117 0.067 0.000 1.042 115 I CA -0.559 60.731 61.300 -0.017 0.000 1.067 115 I CB 0.946 38.926 38.000 -0.033 0.000 1.233 115 I HN 0.675 nan 8.210 nan 0.000 0.431 116 G N 4.398 113.272 108.800 0.122 0.000 3.195 116 G HA2 0.801 4.795 3.960 0.057 0.000 0.217 116 G HA3 0.801 4.795 3.960 0.057 0.000 0.217 116 G C -0.639 174.363 174.900 0.169 0.000 1.166 116 G CA -0.093 45.136 45.100 0.214 0.000 0.812 116 G HN 0.534 nan 8.290 nan 0.000 0.617 117 T N -3.680 110.919 114.554 0.075 0.000 2.858 117 T HA 0.627 5.012 4.350 0.057 0.000 0.285 117 T C 1.445 176.176 174.700 0.052 0.000 1.052 117 T CA 0.600 62.696 62.100 -0.007 0.000 1.009 117 T CB 1.414 70.265 68.868 -0.029 0.000 1.241 117 T HN 1.172 nan 8.240 nan 0.000 0.542 118 A N 0.763 123.670 122.820 0.146 0.000 1.902 118 A HA 0.042 4.396 4.320 0.057 0.000 0.217 118 A C 2.419 180.117 177.584 0.190 0.000 1.181 118 A CA 2.013 54.244 52.037 0.323 0.000 0.623 118 A CB -1.417 17.775 19.000 0.320 0.000 0.818 118 A HN 0.775 nan 8.150 nan 0.000 0.443 119 S N -0.926 114.842 115.700 0.113 0.000 2.436 119 S HA 0.048 4.552 4.470 0.057 0.000 0.228 119 S C 1.033 175.682 174.600 0.081 0.000 1.014 119 S CA 0.564 58.814 58.200 0.083 0.000 0.950 119 S CB -0.012 63.220 63.200 0.054 0.000 0.784 119 S HN 0.538 nan 8.310 nan 0.000 0.504 120 R N 1.346 121.895 120.500 0.083 0.000 2.651 120 R HA 0.276 4.651 4.340 0.057 0.000 0.282 120 R C -3.148 173.203 176.300 0.084 0.000 1.565 120 R CA -1.691 54.459 56.100 0.083 0.000 1.661 120 R CB 1.139 31.492 30.300 0.088 0.000 1.189 120 R HN 0.159 nan 8.270 nan 0.000 0.621 121 P HA 0.058 nan 4.420 nan 0.000 0.268 121 P C -0.341 176.988 177.300 0.050 0.000 1.204 121 P CA 0.165 63.309 63.100 0.072 0.000 0.768 121 P CB 1.474 33.251 31.700 0.129 0.000 0.842 122 S N 0.527 116.234 115.700 0.012 0.000 2.851 122 S HA 0.194 4.698 4.470 0.057 0.000 0.313 122 S C 1.130 175.725 174.600 -0.009 0.000 1.163 122 S CA -0.604 57.600 58.200 0.007 0.000 0.850 122 S CB 0.713 63.909 63.200 -0.006 0.000 1.245 122 S HN 0.481 nan 8.310 nan 0.000 0.558 123 E N -0.534 119.661 120.200 -0.009 0.000 2.208 123 E HA -0.139 4.245 4.350 0.057 0.000 0.202 123 E C -0.283 176.303 176.600 -0.023 0.000 1.014 123 E CA 1.262 57.663 56.400 0.002 0.000 0.819 123 E CB 0.129 29.816 29.700 -0.022 0.000 0.735 123 E HN 0.301 nan 8.360 nan 0.000 0.469 124 V N -0.771 119.097 119.914 -0.076 0.000 2.888 124 V HA 0.262 4.416 4.120 0.057 0.000 0.309 124 V C -0.645 175.294 176.094 -0.259 0.000 1.114 124 V CA -0.905 61.303 62.300 -0.154 0.000 0.940 124 V CB 2.090 33.868 31.823 -0.074 0.000 1.021 124 V HN 0.122 nan 8.190 nan 0.000 0.426 125 C N 2.696 121.645 119.300 -0.585 0.000 2.779 125 C HA 0.860 5.354 4.460 0.057 0.000 0.314 125 C C -0.084 174.495 174.990 -0.685 0.000 1.231 125 C CA -0.821 57.769 59.018 -0.713 0.000 1.652 125 C CB 1.735 28.769 27.740 -1.177 0.000 2.198 125 C HN 0.839 nan 8.230 nan 0.000 0.483 126 V N 0.823 120.528 119.914 -0.347 0.000 2.667 126 V HA 0.845 5.000 4.120 0.057 0.000 0.308 126 V C 0.238 176.288 176.094 -0.074 0.000 1.048 126 V CA -0.553 61.624 62.300 -0.204 0.000 0.928 126 V CB 0.918 32.632 31.823 -0.183 0.000 1.004 126 V HN 0.975 nan 8.190 nan 0.000 0.444 127 V N 1.175 121.118 119.914 0.047 0.000 3.625 127 V HA 0.456 4.611 4.120 0.057 0.000 0.302 127 V C 0.537 176.646 176.094 0.026 0.000 1.112 127 V CA 0.787 63.172 62.300 0.141 0.000 1.173 127 V CB 0.529 32.406 31.823 0.090 0.000 1.096 127 V HN 1.356 nan 8.190 nan 0.000 0.486 128 D N -2.103 118.319 120.400 0.036 0.000 3.048 128 D HA 0.258 4.932 4.640 0.057 0.000 0.290 128 D C 0.718 177.017 176.300 -0.003 0.000 1.667 128 D CA 0.487 54.481 54.000 -0.011 0.000 0.835 128 D CB 0.042 40.835 40.800 -0.012 0.000 1.438 128 D HN 1.723 nan 8.370 nan 0.000 0.463 129 G N 0.221 109.023 108.800 0.005 0.000 2.317 129 G HA2 -0.273 3.721 3.960 0.057 0.000 0.227 129 G HA3 -0.273 3.721 3.960 0.057 0.000 0.227 129 G C 0.528 175.434 174.900 0.009 0.000 1.042 129 G CA 0.131 45.232 45.100 0.002 0.000 0.623 129 G HN 0.474 nan 8.290 nan 0.000 0.509 130 T N 3.377 117.944 114.554 0.022 0.000 2.829 130 T HA 0.378 4.762 4.350 0.057 0.000 0.293 130 T C 0.112 174.817 174.700 0.008 0.000 0.970 130 T CA 0.264 62.377 62.100 0.021 0.000 1.168 130 T CB 0.624 69.518 68.868 0.042 0.000 0.911 130 T HN 0.325 nan 8.240 nan 0.000 0.535 131 D N 3.768 124.165 120.400 -0.005 0.000 2.424 131 D HA 0.099 4.774 4.640 0.057 0.000 0.244 131 D C 0.232 176.509 176.300 -0.038 0.000 1.134 131 D CA 0.068 54.057 54.000 -0.017 0.000 0.881 131 D CB 0.606 41.393 40.800 -0.021 0.000 1.191 131 D HN 0.246 nan 8.370 nan 0.000 0.445 132 M N 1.100 120.676 119.600 -0.041 0.000 2.537 132 M HA 0.343 4.857 4.480 0.057 0.000 0.324 132 M C -0.325 175.916 176.300 -0.099 0.000 1.187 132 M CA -0.736 54.522 55.300 -0.071 0.000 0.993 132 M CB 1.399 34.001 32.600 0.003 0.000 1.666 132 M HN 0.299 nan 8.290 nan 0.000 0.461 133 C N 1.846 121.033 119.300 -0.189 0.000 2.535 133 C HA 0.411 4.905 4.460 0.057 0.000 0.319 133 C C 1.922 176.655 174.990 -0.428 0.000 1.171 133 C CA -0.753 58.127 59.018 -0.229 0.000 1.394 133 C CB 1.148 28.787 27.740 -0.170 0.000 1.990 133 C HN 0.986 nan 8.230 nan 0.000 0.466 134 L N 2.185 123.153 121.223 -0.425 0.000 2.369 134 L HA -0.234 4.141 4.340 0.057 0.000 0.220 134 L C 2.176 178.782 176.870 -0.440 0.000 1.119 134 L CA 1.814 56.314 54.840 -0.568 0.000 0.780 134 L CB -0.224 41.581 42.059 -0.423 0.000 0.906 134 L HN 0.924 nan 8.230 nan 0.000 0.442 135 A N -1.800 120.848 122.820 -0.287 0.000 2.307 135 A HA -0.011 4.343 4.320 0.057 0.000 0.218 135 A C 1.522 179.066 177.584 -0.067 0.000 1.228 135 A CA 0.153 52.122 52.037 -0.112 0.000 0.857 135 A CB -0.130 18.810 19.000 -0.100 0.000 0.897 135 A HN 0.244 nan 8.150 nan 0.000 0.495 136 D N -0.395 119.834 120.400 -0.285 0.000 2.289 136 D HA 0.132 4.806 4.640 0.057 0.000 0.207 136 D C 0.294 176.704 176.300 0.184 0.000 0.966 136 D CA 0.952 54.895 54.000 -0.096 0.000 0.868 136 D CB 0.171 40.823 40.800 -0.247 0.000 0.943 136 D HN 0.565 nan 8.370 nan 0.000 0.514 137 F N -1.797 118.319 119.950 0.276 0.000 2.824 137 F HA 0.441 5.005 4.527 0.060 0.000 0.330 137 F C 0.618 176.395 175.800 -0.039 0.000 1.175 137 F CA -1.098 56.848 58.000 -0.090 0.000 0.974 137 F CB 0.547 39.538 39.000 -0.016 0.000 1.430 137 F HN -0.200 nan 8.300 nan 0.000 0.507 138 H N -1.138 117.924 119.070 -0.014 0.000 3.233 138 H HA 0.877 5.468 4.556 0.058 0.000 0.263 138 H C -0.469 174.828 175.328 -0.053 0.000 1.168 138 H CA -0.242 55.751 56.048 -0.092 0.000 1.159 138 H CB 0.309 29.651 29.762 -0.701 0.000 1.593 138 H HN 0.945 nan 8.280 nan 0.000 0.580 139 A N -0.459 122.429 122.820 0.113 0.000 2.522 139 A HA 0.728 5.083 4.320 0.057 0.000 0.291 139 A C -0.390 177.177 177.584 -0.028 0.000 1.039 139 A CA -0.325 51.724 52.037 0.019 0.000 0.643 139 A CB 0.638 19.304 19.000 -0.556 0.000 1.310 139 A HN 1.038 nan 8.150 nan 0.000 0.436 140 G N -1.135 107.686 108.800 0.035 0.000 2.343 140 G HA2 0.528 4.522 3.960 0.057 0.000 0.289 140 G HA3 0.528 4.522 3.960 0.057 0.000 0.289 140 G C -1.704 173.070 174.900 -0.210 0.000 1.295 140 G CA -0.230 44.725 45.100 -0.241 0.000 0.869 140 G HN 1.148 nan 8.290 nan 0.000 0.522 141 I N 0.437 120.710 120.570 -0.495 0.000 2.404 141 I HA 0.621 4.826 4.170 0.057 0.000 0.293 141 I C -0.874 174.884 176.117 -0.598 0.000 0.992 141 I CA -0.519 60.611 61.300 -0.285 0.000 1.149 141 I CB 1.474 39.388 38.000 -0.144 0.000 1.315 141 I HN 0.289 nan 8.210 nan 0.000 0.446 142 F N 5.111 125.106 119.950 0.075 0.000 2.593 142 F HA 0.396 4.959 4.527 0.061 0.000 0.320 142 F C -0.144 175.712 175.800 0.095 0.000 1.060 142 F CA -0.955 57.111 58.000 0.110 0.000 0.940 142 F CB 1.392 40.539 39.000 0.244 0.000 1.268 142 F HN 0.184 nan 8.300 nan 0.000 0.475 143 L N 2.886 124.288 121.223 0.298 0.000 2.466 143 L HA 0.265 4.639 4.340 0.057 0.000 0.248 143 L C 0.398 177.403 176.870 0.225 0.000 1.240 143 L CA -0.233 54.718 54.840 0.185 0.000 1.180 143 L CB -0.739 41.398 42.059 0.131 0.000 1.413 143 L HN 0.469 nan 8.230 nan 0.000 0.406 144 K N 3.111 123.639 120.400 0.213 0.000 2.079 144 K HA 0.424 4.779 4.320 0.057 0.000 0.255 144 K C 0.408 177.117 176.600 0.181 0.000 1.114 144 K CA 0.814 57.224 56.287 0.205 0.000 1.056 144 K CB -0.579 31.861 32.500 -0.099 0.000 1.176 144 K HN 0.786 nan 8.250 nan 0.000 0.353 145 G N 1.848 110.748 108.800 0.166 0.000 2.566 145 G HA2 -0.224 3.770 3.960 0.057 0.000 0.599 145 G HA3 -0.224 3.770 3.960 0.057 0.000 0.599 145 G C -1.482 173.486 174.900 0.114 0.000 1.292 145 G CA -0.727 44.445 45.100 0.120 0.000 0.922 145 G HN 0.575 nan 8.290 nan 0.000 0.514 146 Q N 0.661 120.514 119.800 0.087 0.000 2.256 146 Q HA 0.577 4.951 4.340 0.057 0.000 0.254 146 Q C 0.788 176.845 176.000 0.095 0.000 0.916 146 Q CA 0.970 56.819 55.803 0.077 0.000 0.932 146 Q CB 0.370 29.139 28.738 0.051 0.000 1.207 146 Q HN 0.908 nan 8.270 nan 0.000 0.426 147 E N 1.402 121.657 120.200 0.091 0.000 2.868 147 E HA -0.301 4.083 4.350 0.057 0.000 0.278 147 E C -1.048 175.655 176.600 0.171 0.000 1.009 147 E CA 0.859 57.320 56.400 0.101 0.000 0.856 147 E CB -1.756 27.993 29.700 0.082 0.000 1.428 147 E HN 0.731 nan 8.360 nan 0.000 0.423 148 H N -1.126 117.975 119.070 0.052 0.000 3.038 148 H HA 0.712 5.304 4.556 0.059 0.000 0.362 148 H C -1.374 173.985 175.328 0.052 0.000 1.167 148 H CA 0.212 56.291 56.048 0.052 0.000 1.197 148 H CB 1.618 31.396 29.762 0.027 0.000 1.840 148 H HN 0.157 nan 8.280 nan 0.000 0.540 149 A N 2.972 125.479 122.820 -0.521 0.000 2.527 149 A HA 0.847 5.201 4.320 0.057 0.000 0.293 149 A C -1.023 176.333 177.584 -0.379 0.000 1.117 149 A CA -0.035 51.842 52.037 -0.267 0.000 0.723 149 A CB 1.151 20.092 19.000 -0.098 0.000 1.313 149 A HN 1.120 nan 8.150 nan 0.000 0.411 150 V N -2.409 117.428 119.914 -0.128 0.000 3.202 150 V HA 0.872 5.026 4.120 0.057 0.000 0.306 150 V C -1.087 175.066 176.094 0.097 0.000 1.283 150 V CA -0.855 61.398 62.300 -0.079 0.000 1.065 150 V CB 1.499 33.222 31.823 -0.168 0.000 1.079 150 V HN 1.414 nan 8.190 nan 0.000 0.448 151 F N 1.370 121.285 119.950 -0.058 0.000 2.443 151 F HA 0.939 5.501 4.527 0.059 0.000 0.335 151 F C 0.048 175.924 175.800 0.127 0.000 1.104 151 F CA -0.410 57.604 58.000 0.023 0.000 1.013 151 F CB 1.192 40.164 39.000 -0.046 0.000 1.136 151 F HN 1.131 nan 8.300 nan 0.000 0.470 152 A N 4.235 126.753 122.820 -0.504 0.000 2.475 152 A HA 0.815 5.169 4.320 0.057 0.000 0.301 152 A C -1.376 175.988 177.584 -0.367 0.000 1.059 152 A CA -0.234 51.679 52.037 -0.206 0.000 0.710 152 A CB 0.845 20.155 19.000 0.517 0.000 1.288 152 A HN 1.477 nan 8.150 nan 0.000 0.408 153 C N -0.127 118.959 119.300 -0.357 0.000 2.985 153 C HA 0.696 5.190 4.460 0.057 0.000 0.332 153 C C -0.391 174.092 174.990 -0.845 0.000 1.164 153 C CA -0.758 57.892 59.018 -0.614 0.000 1.347 153 C CB 0.466 27.890 27.740 -0.527 0.000 1.764 153 C HN 0.922 nan 8.230 nan 0.000 0.489 154 V N 4.383 123.575 119.914 -1.204 0.000 2.441 154 V HA 0.317 4.471 4.120 0.057 0.000 0.279 154 V C 1.260 177.195 176.094 -0.264 0.000 0.990 154 V CA 1.848 63.585 62.300 -0.939 0.000 1.116 154 V CB -0.083 31.439 31.823 -0.501 0.000 0.977 154 V HN 1.153 nan 8.190 nan 0.000 0.470 155 T N 1.289 115.748 114.554 -0.158 0.000 2.949 155 T HA 0.349 4.734 4.350 0.057 0.000 0.287 155 T C 1.361 176.096 174.700 0.059 0.000 1.034 155 T CA -0.070 62.046 62.100 0.026 0.000 1.018 155 T CB 1.640 70.563 68.868 0.092 0.000 1.135 155 T HN 0.564 nan 8.240 nan 0.000 0.532 156 S N 1.311 117.050 115.700 0.066 0.000 2.392 156 S HA -0.168 4.337 4.470 0.057 0.000 0.232 156 S C 1.092 175.751 174.600 0.099 0.000 1.041 156 S CA 1.036 59.275 58.200 0.066 0.000 1.026 156 S CB -0.764 62.464 63.200 0.046 0.000 0.845 156 S HN 0.787 nan 8.310 nan 0.000 0.465 157 N N 2.348 121.152 118.700 0.174 0.000 2.455 157 N HA 0.410 5.184 4.740 0.057 0.000 0.258 157 N C 0.851 176.488 175.510 0.212 0.000 1.158 157 N CA 0.660 53.846 53.050 0.226 0.000 0.893 157 N CB -0.018 38.686 38.487 0.362 0.000 1.173 157 N HN 0.634 nan 8.380 nan 0.000 0.503 158 G N 0.336 109.214 108.800 0.131 0.000 2.855 158 G HA2 -0.279 3.716 3.960 0.057 0.000 0.352 158 G HA3 -0.279 3.716 3.960 0.057 0.000 0.352 158 G C -0.698 174.237 174.900 0.058 0.000 1.415 158 G CA -0.891 44.254 45.100 0.073 0.000 0.871 158 G HN 0.335 nan 8.290 nan 0.000 0.543 159 W N -0.635 120.672 121.300 0.011 0.000 2.493 159 W HA 0.413 5.106 4.660 0.056 0.000 0.337 159 W C 0.415 176.901 176.519 -0.055 0.000 1.234 159 W CA 0.936 58.271 57.345 -0.016 0.000 1.286 159 W CB -0.059 29.324 29.460 -0.127 0.000 1.188 159 W HN 0.487 nan 8.180 nan 0.000 0.564 160 Y N 2.070 122.466 120.300 0.160 0.000 2.425 160 Y HA 0.613 5.197 4.550 0.057 0.000 0.344 160 Y C 0.329 176.254 175.900 0.041 0.000 0.969 160 Y CA -1.277 56.891 58.100 0.114 0.000 1.052 160 Y CB 1.623 40.096 38.460 0.020 0.000 1.215 160 Y HN 0.418 nan 8.280 nan 0.000 0.451 161 A N 4.629 127.498 122.820 0.082 0.000 2.325 161 A HA 0.816 5.170 4.320 0.057 0.000 0.333 161 A C -1.079 176.227 177.584 -0.464 0.000 1.155 161 A CA -0.669 51.254 52.037 -0.191 0.000 0.814 161 A CB 0.560 19.342 19.000 -0.364 0.000 1.206 161 A HN 0.693 nan 8.150 nan 0.000 0.482 162 I N 1.675 121.995 120.570 -0.416 0.000 2.389 162 I HA 0.297 4.502 4.170 0.057 0.000 0.288 162 I C -1.095 174.819 176.117 -0.339 0.000 0.999 162 I CA -0.362 60.617 61.300 -0.535 0.000 1.129 162 I CB 1.918 39.683 38.000 -0.391 0.000 1.288 162 I HN 0.634 nan 8.210 nan 0.000 0.444 163 D N 6.952 127.152 120.400 -0.333 0.000 2.408 163 D HA 0.201 4.875 4.640 0.057 0.000 0.261 163 D C 0.230 176.501 176.300 -0.047 0.000 1.190 163 D CA -0.031 53.889 54.000 -0.134 0.000 0.910 163 D CB 0.651 41.415 40.800 -0.060 0.000 1.097 163 D HN 0.604 nan 8.370 nan 0.000 0.522 164 D N 2.554 122.927 120.400 -0.045 0.000 4.543 164 D HA -0.280 4.395 4.640 0.057 0.000 0.195 164 D C 0.259 176.559 176.300 -0.001 0.000 0.625 164 D CA 1.504 55.493 54.000 -0.017 0.000 1.383 164 D CB -0.481 40.333 40.800 0.023 0.000 0.867 164 D HN 0.630 nan 8.370 nan 0.000 0.458 165 E N 1.807 122.032 120.200 0.043 0.000 2.558 165 E HA 0.193 4.578 4.350 0.057 0.000 0.205 165 E C -0.543 176.167 176.600 0.183 0.000 1.006 165 E CA -0.004 56.460 56.400 0.106 0.000 0.961 165 E CB 0.808 30.562 29.700 0.090 0.000 1.044 165 E HN 0.278 nan 8.360 nan 0.000 0.465 166 D N 0.176 120.654 120.400 0.129 0.000 2.819 166 D HA 0.328 5.003 4.640 0.057 0.000 0.232 166 D C -0.815 175.532 176.300 0.078 0.000 1.160 166 D CA -0.470 53.673 54.000 0.239 0.000 0.858 166 D CB 1.806 42.767 40.800 0.269 0.000 1.610 166 D HN -0.151 nan 8.370 nan 0.000 0.481 167 F N 1.240 121.200 119.950 0.016 0.000 2.546 167 F HA 0.540 5.102 4.527 0.059 0.000 0.320 167 F C -0.329 175.566 175.800 0.158 0.000 1.076 167 F CA -0.759 57.218 58.000 -0.039 0.000 0.928 167 F CB 1.349 40.352 39.000 0.006 0.000 1.189 167 F HN 0.262 nan 8.300 nan 0.000 0.465 168 Y N -0.396 120.219 120.300 0.525 0.000 2.661 168 Y HA 0.545 5.130 4.550 0.058 0.000 0.339 168 Y C -3.568 172.368 175.900 0.060 0.000 1.186 168 Y CA -3.555 54.765 58.100 0.367 0.000 1.137 168 Y CB 0.085 38.655 38.460 0.184 0.000 1.354 168 Y HN 0.249 nan 8.280 nan 0.000 0.469 169 P HA 0.139 nan 4.420 nan 0.000 0.267 169 P C -1.231 176.218 177.300 0.249 0.000 1.200 169 P CA 1.048 63.914 63.100 -0.391 0.000 0.772 169 P CB 0.289 31.849 31.700 -0.233 0.000 0.855 170 W N 1.468 122.730 121.300 -0.063 0.000 4.294 170 W HA 0.231 4.925 4.660 0.057 0.000 0.266 170 W C -1.740 174.781 176.519 0.004 0.000 1.296 170 W CA 0.052 57.428 57.345 0.052 0.000 1.302 170 W CB 0.612 30.199 29.460 0.212 0.000 1.188 170 W HN 0.065 nan 8.180 nan 0.000 0.519 171 T N 7.687 121.787 114.554 -0.757 0.000 2.809 171 T HA 0.433 4.817 4.350 0.057 0.000 0.296 171 T C -2.265 171.498 174.700 -1.562 0.000 1.015 171 T CA -0.991 60.562 62.100 -0.911 0.000 0.954 171 T CB 1.487 70.031 68.868 -0.540 0.000 0.950 171 T HN 0.204 nan 8.240 nan 0.000 0.450 172 P HA 0.219 nan 4.420 nan 0.000 0.274 172 P C -0.762 175.973 177.300 -0.941 0.000 1.246 172 P CA -0.432 61.605 63.100 -1.772 0.000 0.795 172 P CB 0.813 31.366 31.700 -1.911 0.000 1.006 173 D N 1.045 121.130 120.400 -0.524 0.000 2.316 173 D HA 0.155 4.829 4.640 0.057 0.000 0.245 173 D C -1.627 174.582 176.300 -0.152 0.000 1.171 173 D CA -2.309 51.527 54.000 -0.274 0.000 0.856 173 D CB 0.748 41.477 40.800 -0.119 0.000 1.090 173 D HN 0.025 nan 8.370 nan 0.000 0.476 174 P HA -0.161 nan 4.420 nan 0.000 0.217 174 P C 1.377 178.737 177.300 0.100 0.000 1.158 174 P CA 1.047 64.168 63.100 0.035 0.000 0.887 174 P CB 0.247 31.912 31.700 -0.058 0.000 0.792 175 S N -1.294 114.422 115.700 0.027 0.000 2.488 175 S HA -0.153 4.352 4.470 0.057 0.000 0.246 175 S C 1.065 175.710 174.600 0.074 0.000 0.992 175 S CA 1.180 59.402 58.200 0.037 0.000 0.963 175 S CB -0.914 62.289 63.200 0.006 0.000 0.754 175 S HN 0.183 nan 8.310 nan 0.000 0.519 176 D N 0.206 120.683 120.400 0.127 0.000 2.369 176 D HA 0.156 4.830 4.640 0.057 0.000 0.211 176 D C 0.133 176.572 176.300 0.231 0.000 1.077 176 D CA 0.019 54.122 54.000 0.172 0.000 0.842 176 D CB 0.247 41.174 40.800 0.212 0.000 0.947 176 D HN 0.172 nan 8.370 nan 0.000 0.509 177 V N 1.412 121.474 119.914 0.247 0.000 2.572 177 V HA 0.068 4.222 4.120 0.057 0.000 0.291 177 V C 1.039 177.097 176.094 -0.062 0.000 1.039 177 V CA 0.126 62.445 62.300 0.032 0.000 1.055 177 V CB 0.787 32.617 31.823 0.012 0.000 0.969 177 V HN 0.005 nan 8.190 nan 0.000 0.482 178 L N 5.973 127.088 121.223 -0.181 0.000 2.416 178 L HA 0.317 4.691 4.340 0.057 0.000 0.188 178 L C 0.133 176.933 176.870 -0.116 0.000 1.145 178 L CA 0.384 55.157 54.840 -0.112 0.000 0.826 178 L CB -0.050 41.942 42.059 -0.111 0.000 1.064 178 L HN 0.409 nan 8.230 nan 0.000 0.490 179 V N 0.140 119.922 119.914 -0.220 0.000 2.732 179 V HA 0.462 4.616 4.120 0.057 0.000 0.310 179 V C -0.869 175.038 176.094 -0.312 0.000 1.053 179 V CA -0.623 61.527 62.300 -0.250 0.000 0.957 179 V CB 1.644 33.340 31.823 -0.211 0.000 1.018 179 V HN 0.253 nan 8.190 nan 0.000 0.452 180 F N 0.933 120.662 119.950 -0.369 0.000 2.650 180 F HA 0.722 5.286 4.527 0.061 0.000 0.310 180 F C -0.998 174.631 175.800 -0.284 0.000 1.112 180 F CA -1.233 56.455 58.000 -0.519 0.000 0.986 180 F CB 1.327 39.867 39.000 -0.767 0.000 1.285 180 F HN 0.106 nan 8.300 nan 0.000 0.440 181 V N 4.611 124.452 119.914 -0.122 0.000 2.258 181 V HA 0.301 4.455 4.120 0.057 0.000 0.258 181 V C -1.788 174.191 176.094 -0.193 0.000 1.121 181 V CA -1.554 60.639 62.300 -0.178 0.000 0.942 181 V CB -0.203 31.450 31.823 -0.283 0.000 1.170 181 V HN 0.654 nan 8.190 nan 0.000 0.487 182 P HA 0.003 nan 4.420 nan 0.000 0.273 182 P C -0.681 176.624 177.300 0.008 0.000 1.252 182 P CA 0.134 63.372 63.100 0.230 0.000 0.809 182 P CB 0.852 32.778 31.700 0.376 0.000 1.017 183 Y N -1.109 119.336 120.300 0.241 0.000 2.480 183 Y HA 0.103 4.689 4.550 0.059 0.000 0.323 183 Y C 1.931 177.965 175.900 0.223 0.000 1.267 183 Y CA -0.024 58.230 58.100 0.257 0.000 1.336 183 Y CB 0.131 38.718 38.460 0.212 0.000 1.361 183 Y HN 0.292 nan 8.280 nan 0.000 0.518 184 D N -0.008 120.640 120.400 0.413 0.000 2.392 184 D HA -0.085 4.590 4.640 0.057 0.000 0.228 184 D C 0.205 176.633 176.300 0.213 0.000 1.003 184 D CA 0.634 54.799 54.000 0.274 0.000 0.917 184 D CB -0.028 40.925 40.800 0.254 0.000 0.890 184 D HN 0.395 nan 8.370 nan 0.000 0.532 194 A N 1.483 124.331 122.820 0.047 0.000 2.401 194 A HA 0.261 4.615 4.320 0.057 0.000 0.259 194 A C 1.114 178.721 177.584 0.038 0.000 1.103 194 A CA 0.215 52.279 52.037 0.045 0.000 0.789 194 A CB 0.238 19.272 19.000 0.057 0.000 1.035 194 A HN 0.601 nan 8.150 nan 0.000 0.491 195 K N 1.284 121.703 120.400 0.032 0.000 2.049 195 K HA -0.236 4.119 4.320 0.057 0.000 0.219 195 K C 1.862 178.480 176.600 0.030 0.000 1.056 195 K CA 2.204 58.508 56.287 0.027 0.000 0.946 195 K CB -0.565 31.949 32.500 0.023 0.000 0.723 195 K HN 0.580 nan 8.250 nan 0.000 0.453 196 V N 1.509 121.443 119.914 0.033 0.000 2.233 196 V HA -0.305 3.849 4.120 0.057 0.000 0.247 196 V C 2.267 178.384 176.094 0.038 0.000 1.050 196 V CA 1.991 64.312 62.300 0.035 0.000 1.010 196 V CB -0.664 31.183 31.823 0.039 0.000 0.637 196 V HN 0.402 nan 8.190 nan 0.000 0.444 197 Q N -0.196 119.630 119.800 0.045 0.000 2.297 197 Q HA -0.131 4.243 4.340 0.057 0.000 0.208 197 Q C 1.003 177.028 176.000 0.041 0.000 0.981 197 Q CA 0.719 56.551 55.803 0.047 0.000 0.876 197 Q CB -0.235 28.537 28.738 0.057 0.000 0.921 197 Q HN 0.585 nan 8.270 nan 0.000 0.446 198 R N 1.962 122.483 120.500 0.036 0.000 2.484 198 R HA 0.036 4.410 4.340 0.057 0.000 0.293 198 R C -0.312 176.005 176.300 0.028 0.000 1.023 198 R CA 0.240 56.359 56.100 0.032 0.000 1.037 198 R CB 0.279 30.596 30.300 0.028 0.000 0.951 198 R HN 0.017 nan 8.270 nan 0.000 0.418 199 K N 4.687 125.104 120.400 0.027 0.000 2.110 199 K HA 0.066 4.420 4.320 0.057 0.000 0.260 199 K C -0.185 176.428 176.600 0.021 0.000 1.126 199 K CA 0.038 56.340 56.287 0.024 0.000 1.005 199 K CB 0.077 32.592 32.500 0.025 0.000 1.336 199 K HN 0.343 nan 8.250 nan 0.000 0.369 200 L N 3.528 124.762 121.223 0.020 0.000 2.462 200 L HA 0.089 4.464 4.340 0.057 0.000 0.272 200 L C 0.679 177.559 176.870 0.015 0.000 1.166 200 L CA 0.157 55.007 54.840 0.017 0.000 0.880 200 L CB 0.008 42.077 42.059 0.016 0.000 1.142 200 L HN 0.362 nan 8.230 nan 0.000 0.473 201 K N 0.000 120.409 120.400 0.014 0.000 2.780 201 K HA 0.000 4.354 4.320 0.057 0.000 0.191 201 K CA 0.000 56.295 56.287 0.013 0.000 0.838 201 K CB 0.000 32.508 32.500 0.013 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543