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 2wcz_1_B DATA FIRST_RESID 9 DATA SEQUENCE ERDLLVELWK AGFAAIRVAX XXXSPFPCPD IVAGNGRTYL AIEVKMRKEL DATA SEQUENCE PLYLSADEVE QLVTFARGFG AEAYVALKLP RKKWRFFPVQ MLERTEKNFK DATA SEQUENCE IDESVYPLGL EIAEVAG 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.612 176.600 0.020 0.000 1.382 9 E CA 0.000 56.445 56.400 0.075 0.000 0.976 9 E CB 0.000 29.731 29.700 0.052 0.000 0.812 10 R N 0.762 121.302 120.500 0.067 0.000 2.140 10 R HA 0.077 4.415 4.340 -0.004 0.000 0.213 10 R C 1.699 178.040 176.300 0.070 0.000 1.059 10 R CA 1.333 57.464 56.100 0.052 0.000 1.000 10 R CB -0.107 30.222 30.300 0.050 0.000 0.910 10 R HN 0.059 nan 8.270 nan 0.000 0.455 11 D N 0.891 121.366 120.400 0.125 0.000 2.149 11 D HA -0.172 4.466 4.640 -0.004 0.000 0.198 11 D C 1.652 178.023 176.300 0.117 0.000 0.990 11 D CA 0.827 54.933 54.000 0.176 0.000 0.839 11 D CB 0.094 41.074 40.800 0.299 0.000 0.948 11 D HN 0.044 nan 8.370 nan 0.000 0.460 12 L N 0.171 121.366 121.223 -0.047 0.000 2.093 12 L HA -0.004 4.334 4.340 -0.004 0.000 0.208 12 L C 2.173 178.924 176.870 -0.198 0.000 1.085 12 L CA 1.346 55.905 54.840 -0.469 0.000 0.755 12 L CB -0.630 40.842 42.059 -0.980 0.000 0.904 12 L HN 0.165 nan 8.230 nan 0.000 0.435 13 L N -1.683 119.504 121.223 -0.060 0.000 2.012 13 L HA -0.244 4.094 4.340 -0.004 0.000 0.210 13 L C 2.460 179.455 176.870 0.209 0.000 1.073 13 L CA 1.324 56.217 54.840 0.087 0.000 0.748 13 L CB -0.715 41.417 42.059 0.122 0.000 0.891 13 L HN 0.125 nan 8.230 nan 0.000 0.431 14 V N -0.454 119.541 119.914 0.135 0.000 2.287 14 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 14 V C 2.545 178.736 176.094 0.162 0.000 1.053 14 V CA 1.644 64.032 62.300 0.147 0.000 1.027 14 V CB -0.496 31.382 31.823 0.092 0.000 0.646 14 V HN 0.434 nan 8.190 nan 0.000 0.447 15 E N -0.011 120.252 120.200 0.106 0.000 2.110 15 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 15 E C 2.199 178.849 176.600 0.084 0.000 0.988 15 E CA 1.159 57.617 56.400 0.097 0.000 0.804 15 E CB -0.319 29.428 29.700 0.079 0.000 0.745 15 E HN 0.526 nan 8.360 nan 0.000 0.458 16 L N -1.183 120.068 121.223 0.048 0.000 2.056 16 L HA -0.136 4.201 4.340 -0.004 0.000 0.207 16 L C 2.393 179.320 176.870 0.096 0.000 1.078 16 L CA 1.080 55.918 54.840 -0.003 0.000 0.749 16 L CB -0.403 41.571 42.059 -0.142 0.000 0.901 16 L HN 0.186 nan 8.230 nan 0.000 0.433 17 W N 0.565 121.896 121.300 0.051 0.000 2.388 17 W HA -0.137 4.520 4.660 -0.005 0.000 0.294 17 W C 2.602 179.143 176.519 0.037 0.000 1.212 17 W CA 0.933 58.309 57.345 0.052 0.000 1.271 17 W CB -0.090 29.387 29.460 0.028 0.000 1.126 17 W HN -0.034 nan 8.180 nan 0.000 0.535 18 K N -0.300 120.250 120.400 0.251 0.000 2.147 18 K HA -0.092 4.226 4.320 -0.004 0.000 0.205 18 K C 1.939 178.597 176.600 0.096 0.000 1.049 18 K CA 1.337 57.715 56.287 0.151 0.000 0.936 18 K CB -0.433 32.138 32.500 0.119 0.000 0.722 18 K HN 0.087 nan 8.250 nan 0.000 0.446 19 A N 0.238 123.115 122.820 0.094 0.000 2.238 19 A HA 0.204 4.522 4.320 -0.004 0.000 0.208 19 A C 1.215 178.784 177.584 -0.025 0.000 1.177 19 A CA 0.804 52.874 52.037 0.055 0.000 0.804 19 A CB -0.144 18.912 19.000 0.092 0.000 0.823 19 A HN 0.417 nan 8.150 nan 0.000 0.482 20 G N -2.088 106.688 108.800 -0.040 0.000 2.144 20 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.218 20 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.218 20 G C -0.144 174.513 174.900 -0.405 0.000 0.988 20 G CA -0.111 44.874 45.100 -0.191 0.000 0.659 20 G HN 0.288 nan 8.290 nan 0.000 0.522 21 F N 1.401 121.156 119.950 -0.325 0.000 2.404 21 F HA 0.682 5.207 4.527 -0.003 0.000 0.339 21 F C 0.857 176.084 175.800 -0.956 0.000 1.105 21 F CA -0.157 57.551 58.000 -0.488 0.000 1.087 21 F CB 1.773 40.520 39.000 -0.422 0.000 1.143 21 F HN 0.279 nan 8.300 nan 0.000 0.491 22 A N 2.927 125.266 122.820 -0.802 0.000 2.354 22 A HA 0.717 5.034 4.320 -0.004 0.000 0.281 22 A C -0.385 176.775 177.584 -0.706 0.000 1.174 22 A CA -0.106 51.122 52.037 -1.348 0.000 0.828 22 A CB -0.329 18.296 19.000 -0.625 0.000 1.099 22 A HN 0.878 nan 8.150 nan 0.000 0.516 23 A N 2.632 125.028 122.820 -0.707 0.000 2.435 23 A HA 0.786 5.104 4.320 -0.004 0.000 0.304 23 A C -0.609 177.091 177.584 0.194 0.000 1.064 23 A CA -0.519 51.428 52.037 -0.151 0.000 0.727 23 A CB 0.892 19.783 19.000 -0.182 0.000 1.284 23 A HN 1.681 nan 8.150 nan 0.000 0.415 24 I N -1.803 118.830 120.570 0.106 0.000 2.828 24 I HA 0.740 4.908 4.170 -0.004 0.000 0.302 24 I C -0.285 175.858 176.117 0.044 0.000 1.101 24 I CA -0.903 60.472 61.300 0.124 0.000 1.031 24 I CB 1.841 39.910 38.000 0.115 0.000 1.231 24 I HN 0.589 nan 8.210 nan 0.000 0.427 25 R N 2.490 123.015 120.500 0.043 0.000 2.410 25 R HA 0.688 5.025 4.340 -0.004 0.000 0.288 25 R C -0.991 175.305 176.300 -0.007 0.000 1.051 25 R CA -0.866 55.235 56.100 0.001 0.000 1.021 25 R CB 1.613 31.919 30.300 0.009 0.000 1.032 25 R HN 0.566 nan 8.270 nan 0.000 0.481 26 V N 3.250 123.140 119.914 -0.041 0.000 2.498 26 V HA 0.275 4.392 4.120 -0.004 0.000 0.279 26 V C 0.662 176.744 176.094 -0.021 0.000 1.048 26 V CA -0.335 61.938 62.300 -0.045 0.000 0.967 26 V CB 1.202 32.957 31.823 -0.114 0.000 0.988 26 V HN 0.944 nan 8.190 nan 0.000 0.473 33 P HA 0.163 nan 4.420 nan 0.000 0.221 33 P C -0.474 176.450 177.300 -0.627 0.000 1.145 33 P CA 1.185 63.925 63.100 -0.600 0.000 0.795 33 P CB -0.076 30.998 31.700 -1.043 0.000 0.775 34 F N -1.371 118.608 119.950 0.049 0.000 2.579 34 F HA 0.446 4.974 4.527 0.001 0.000 0.324 34 F C -2.134 173.713 175.800 0.079 0.000 1.058 34 F CA -3.407 54.636 58.000 0.073 0.000 0.944 34 F CB -0.296 38.762 39.000 0.097 0.000 1.245 34 F HN -0.390 nan 8.300 nan 0.000 0.477 35 P HA 0.260 nan 4.420 nan 0.000 0.268 35 P C -1.162 176.252 177.300 0.189 0.000 1.204 35 P CA -0.267 62.967 63.100 0.223 0.000 0.768 35 P CB 0.289 32.148 31.700 0.265 0.000 0.842 36 C N 2.404 121.681 119.300 -0.038 0.000 3.113 36 C HA 0.699 5.157 4.460 -0.004 0.000 0.376 36 C C -2.775 171.984 174.990 -0.385 0.000 1.077 36 C CA -1.928 56.874 59.018 -0.359 0.000 1.253 36 C CB 1.059 28.691 27.740 -0.181 0.000 1.637 36 C HN 0.382 nan 8.230 nan 0.000 0.535 37 P HA 0.452 nan 4.420 nan 0.000 0.302 37 P C 0.123 177.271 177.300 -0.253 0.000 1.307 37 P CA 0.070 62.951 63.100 -0.365 0.000 0.754 37 P CB 0.911 32.362 31.700 -0.415 0.000 1.298 38 D N -1.179 119.121 120.400 -0.166 0.000 2.216 38 D HA 0.169 4.806 4.640 -0.004 0.000 0.208 38 D C 0.618 176.845 176.300 -0.121 0.000 0.960 38 D CA 1.146 55.076 54.000 -0.116 0.000 0.861 38 D CB 0.360 41.116 40.800 -0.074 0.000 0.985 38 D HN 0.247 nan 8.370 nan 0.000 0.493 39 I N 0.575 121.060 120.570 -0.142 0.000 2.686 39 I HA 0.224 4.392 4.170 -0.004 0.000 0.295 39 I C -1.018 175.004 176.117 -0.157 0.000 1.114 39 I CA -0.816 60.407 61.300 -0.129 0.000 1.038 39 I CB 3.301 41.225 38.000 -0.126 0.000 1.238 39 I HN -0.395 nan 8.210 nan 0.000 0.420 40 V N 4.256 124.086 119.914 -0.139 0.000 2.604 40 V HA 0.888 5.006 4.120 -0.004 0.000 0.305 40 V C -0.254 175.785 176.094 -0.091 0.000 1.043 40 V CA -0.421 61.788 62.300 -0.152 0.000 0.888 40 V CB 1.713 33.409 31.823 -0.212 0.000 0.995 40 V HN 0.841 nan 8.190 nan 0.000 0.429 41 A N 2.740 125.515 122.820 -0.076 0.000 2.539 41 A HA 1.028 5.346 4.320 -0.004 0.000 0.296 41 A C -0.286 177.375 177.584 0.128 0.000 1.073 41 A CA -0.141 51.859 52.037 -0.060 0.000 0.700 41 A CB 2.235 21.060 19.000 -0.292 0.000 1.296 41 A HN 1.357 nan 8.150 nan 0.000 0.405 42 G N -0.165 108.744 108.800 0.182 0.000 2.718 42 G HA2 0.495 4.452 3.960 -0.004 0.000 0.295 42 G HA3 0.495 4.452 3.960 -0.004 0.000 0.295 42 G C -0.767 174.068 174.900 -0.109 0.000 1.421 42 G CA -0.149 45.005 45.100 0.091 0.000 0.902 42 G HN 1.183 nan 8.290 nan 0.000 0.501 43 N N -0.798 117.658 118.700 -0.407 0.000 2.241 43 N HA 0.344 5.082 4.740 -0.004 0.000 0.238 43 N C 1.272 176.543 175.510 -0.399 0.000 1.244 43 N CA 0.634 53.370 53.050 -0.523 0.000 0.880 43 N CB 0.991 38.932 38.487 -0.910 0.000 1.179 43 N HN 1.738 nan 8.380 nan 0.000 0.513 44 G N 0.737 109.285 108.800 -0.420 0.000 2.258 44 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.233 44 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.233 44 G C 0.970 175.710 174.900 -0.267 0.000 1.006 44 G CA 0.413 45.360 45.100 -0.254 0.000 0.620 44 G HN 0.578 nan 8.290 nan 0.000 0.511 45 R N -0.238 120.044 120.500 -0.362 0.000 2.215 45 R HA 0.296 4.634 4.340 -0.004 0.000 0.190 45 R C 0.098 176.257 176.300 -0.235 0.000 0.968 45 R CA 1.312 57.281 56.100 -0.219 0.000 1.122 45 R CB 0.440 30.635 30.300 -0.175 0.000 1.151 45 R HN 0.307 nan 8.270 nan 0.000 0.582 46 T N 0.849 115.214 114.554 -0.315 0.000 2.823 46 T HA 0.468 4.815 4.350 -0.004 0.000 0.279 46 T C -1.551 172.995 174.700 -0.255 0.000 0.998 46 T CA -0.291 61.727 62.100 -0.136 0.000 0.994 46 T CB 1.312 70.204 68.868 0.040 0.000 0.960 46 T HN 0.042 nan 8.240 nan 0.000 0.448 47 Y N 1.632 122.040 120.300 0.181 0.000 2.446 47 Y HA 0.679 5.226 4.550 -0.004 0.000 0.345 47 Y C -0.172 175.809 175.900 0.136 0.000 0.984 47 Y CA -1.244 56.972 58.100 0.193 0.000 1.058 47 Y CB 1.392 40.013 38.460 0.268 0.000 1.220 47 Y HN 0.345 nan 8.280 nan 0.000 0.455 48 L N 2.740 124.069 121.223 0.176 0.000 2.386 48 L HA 0.891 5.229 4.340 -0.004 0.000 0.271 48 L C -0.658 176.231 176.870 0.031 0.000 0.993 48 L CA -1.194 53.682 54.840 0.060 0.000 0.819 48 L CB 2.066 43.995 42.059 -0.216 0.000 1.294 48 L HN 0.730 nan 8.230 nan 0.000 0.414 49 A N 4.722 127.599 122.820 0.094 0.000 2.311 49 A HA 0.843 5.161 4.320 -0.004 0.000 0.306 49 A C -0.789 176.824 177.584 0.049 0.000 1.189 49 A CA -0.321 51.740 52.037 0.039 0.000 0.791 49 A CB 0.596 19.706 19.000 0.183 0.000 1.172 49 A HN 0.650 nan 8.150 nan 0.000 0.481 50 I N 1.486 122.039 120.570 -0.028 0.000 2.436 50 I HA 0.353 4.521 4.170 -0.004 0.000 0.289 50 I C -0.300 175.794 176.117 -0.038 0.000 1.010 50 I CA -0.599 60.707 61.300 0.009 0.000 1.098 50 I CB 2.192 40.176 38.000 -0.026 0.000 1.266 50 I HN 0.686 nan 8.210 nan 0.000 0.434 51 E N 5.201 125.401 120.200 -0.001 0.000 2.200 51 E HA 0.432 4.780 4.350 -0.004 0.000 0.283 51 E C -1.286 175.318 176.600 0.007 0.000 1.015 51 E CA -0.388 56.004 56.400 -0.013 0.000 0.819 51 E CB 1.380 31.077 29.700 -0.005 0.000 1.081 51 E HN 0.308 nan 8.360 nan 0.000 0.397 52 V N 6.079 125.994 119.914 0.002 0.000 2.394 52 V HA 0.453 4.570 4.120 -0.004 0.000 0.282 52 V C -0.263 175.900 176.094 0.116 0.000 1.031 52 V CA -0.713 61.612 62.300 0.042 0.000 0.881 52 V CB 1.322 33.136 31.823 -0.014 0.000 0.982 52 V HN 0.536 nan 8.190 nan 0.000 0.451 53 K N 5.644 126.162 120.400 0.197 0.000 2.427 53 K HA 0.676 4.994 4.320 -0.004 0.000 0.252 53 K C -1.112 175.570 176.600 0.136 0.000 0.931 53 K CA -0.548 55.822 56.287 0.138 0.000 0.793 53 K CB 2.681 35.228 32.500 0.078 0.000 1.211 53 K HN 0.578 nan 8.250 nan 0.000 0.426 54 M N 3.004 122.641 119.600 0.062 0.000 2.253 54 M HA 0.477 4.954 4.480 -0.004 0.000 0.314 54 M C -0.385 175.890 176.300 -0.043 0.000 1.019 54 M CA -0.705 54.572 55.300 -0.038 0.000 0.932 54 M CB 1.828 34.414 32.600 -0.024 0.000 1.606 54 M HN 0.162 nan 8.290 nan 0.000 0.430 55 R N 1.585 122.036 120.500 -0.081 0.000 2.740 55 R HA 0.452 4.790 4.340 -0.004 0.000 0.273 55 R C 0.038 176.284 176.300 -0.090 0.000 0.998 55 R CA -0.849 55.210 56.100 -0.067 0.000 0.900 55 R CB 1.618 31.880 30.300 -0.064 0.000 1.223 55 R HN 0.528 nan 8.270 nan 0.000 0.466 56 K N 1.211 121.569 120.400 -0.071 0.000 2.228 56 K HA -0.022 4.295 4.320 -0.004 0.000 0.202 56 K C 0.346 176.889 176.600 -0.095 0.000 1.051 56 K CA 1.194 57.435 56.287 -0.076 0.000 0.960 56 K CB 0.394 32.862 32.500 -0.053 0.000 0.743 56 K HN 0.764 nan 8.250 nan 0.000 0.458 57 E N -0.818 119.323 120.200 -0.098 0.000 2.416 57 E HA 0.278 4.626 4.350 -0.004 0.000 0.280 57 E C -0.958 175.565 176.600 -0.129 0.000 1.055 57 E CA -0.697 55.630 56.400 -0.122 0.000 0.825 57 E CB 0.719 30.366 29.700 -0.088 0.000 1.312 57 E HN -0.187 nan 8.360 nan 0.000 0.452 58 L N 0.643 121.767 121.223 -0.165 0.000 2.456 58 L HA 0.478 4.815 4.340 -0.004 0.000 0.257 58 L C -1.936 174.863 176.870 -0.118 0.000 1.162 58 L CA -1.839 52.901 54.840 -0.167 0.000 0.808 58 L CB -0.073 41.867 42.059 -0.198 0.000 1.136 58 L HN 0.496 nan 8.230 nan 0.000 0.466 59 P HA 0.291 nan 4.420 nan 0.000 0.278 59 P C -1.118 175.996 177.300 -0.309 0.000 1.258 59 P CA -0.671 62.251 63.100 -0.297 0.000 0.811 59 P CB 0.874 32.276 31.700 -0.498 0.000 1.063 60 L N 2.110 123.148 121.223 -0.308 0.000 2.276 60 L HA 0.402 4.740 4.340 -0.004 0.000 0.286 60 L C -1.272 175.419 176.870 -0.299 0.000 1.061 60 L CA -0.363 54.355 54.840 -0.204 0.000 0.807 60 L CB -0.141 41.832 42.059 -0.144 0.000 1.177 60 L HN 0.190 nan 8.230 nan 0.000 0.429 61 Y N 5.385 125.679 120.300 -0.011 0.000 2.342 61 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 61 Y C -0.415 175.504 175.900 0.031 0.000 1.067 61 Y CA -0.444 57.664 58.100 0.013 0.000 1.128 61 Y CB 1.441 39.905 38.460 0.007 0.000 1.200 61 Y HN 0.460 nan 8.280 nan 0.000 0.464 62 L N 2.774 124.125 121.223 0.212 0.000 2.365 62 L HA 0.537 4.874 4.340 -0.004 0.000 0.273 62 L C -0.015 176.992 176.870 0.228 0.000 1.000 62 L CA -0.980 53.964 54.840 0.174 0.000 0.819 62 L CB 2.073 44.205 42.059 0.122 0.000 1.284 62 L HN 0.665 nan 8.230 nan 0.000 0.418 63 S N 1.253 117.054 115.700 0.168 0.000 2.585 63 S HA 0.368 4.836 4.470 -0.004 0.000 0.273 63 S C 1.203 175.955 174.600 0.254 0.000 1.339 63 S CA -0.048 58.252 58.200 0.166 0.000 1.028 63 S CB 1.589 64.848 63.200 0.098 0.000 0.906 63 S HN 0.745 nan 8.310 nan 0.000 0.528 64 A N 1.772 124.749 122.820 0.260 0.000 1.940 64 A HA -0.104 4.214 4.320 -0.004 0.000 0.219 64 A C 1.756 179.466 177.584 0.210 0.000 1.176 64 A CA 1.863 54.108 52.037 0.347 0.000 0.631 64 A CB -1.130 17.991 19.000 0.202 0.000 0.814 64 A HN 0.885 nan 8.150 nan 0.000 0.446 65 D N -0.757 119.720 120.400 0.129 0.000 2.117 65 D HA -0.147 4.490 4.640 -0.004 0.000 0.197 65 D C 1.922 178.262 176.300 0.068 0.000 0.987 65 D CA 1.494 55.546 54.000 0.085 0.000 0.829 65 D CB -0.302 40.535 40.800 0.061 0.000 0.961 65 D HN 0.739 nan 8.370 nan 0.000 0.460 66 E N 0.258 120.497 120.200 0.065 0.000 2.051 66 E HA -0.137 4.211 4.350 -0.004 0.000 0.192 66 E C 1.988 178.588 176.600 0.000 0.000 0.991 66 E CA 0.858 57.278 56.400 0.033 0.000 0.799 66 E CB 0.166 29.887 29.700 0.035 0.000 0.748 66 E HN 0.024 nan 8.360 nan 0.000 0.449 67 V N 1.248 121.145 119.914 -0.028 0.000 2.358 67 V HA -0.220 3.898 4.120 -0.004 0.000 0.246 67 V C 2.085 178.123 176.094 -0.092 0.000 1.047 67 V CA 2.079 64.280 62.300 -0.164 0.000 1.035 67 V CB -0.527 30.976 31.823 -0.533 0.000 0.658 67 V HN 0.279 nan 8.190 nan 0.000 0.452 68 E N -0.207 119.993 120.200 -0.001 0.000 2.077 68 E HA -0.308 4.039 4.350 -0.004 0.000 0.193 68 E C 2.291 178.918 176.600 0.046 0.000 0.989 68 E CA 1.533 57.956 56.400 0.038 0.000 0.800 68 E CB -0.141 29.606 29.700 0.078 0.000 0.746 68 E HN 0.603 nan 8.360 nan 0.000 0.452 69 Q N 0.382 120.212 119.800 0.051 0.000 2.084 69 Q HA -0.180 4.158 4.340 -0.004 0.000 0.202 69 Q C 2.212 178.267 176.000 0.091 0.000 0.978 69 Q CA 0.965 56.812 55.803 0.073 0.000 0.844 69 Q CB -0.025 28.746 28.738 0.056 0.000 0.898 69 Q HN 0.186 nan 8.270 nan 0.000 0.426 70 L N -0.456 120.795 121.223 0.046 0.000 2.046 70 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 70 L C 2.032 178.962 176.870 0.100 0.000 1.077 70 L CA 1.492 56.364 54.840 0.054 0.000 0.747 70 L CB -0.508 41.548 42.059 -0.006 0.000 0.896 70 L HN 0.077 nan 8.230 nan 0.000 0.432 71 V N -0.841 119.101 119.914 0.047 0.000 2.427 71 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 71 V C 2.451 178.590 176.094 0.075 0.000 1.051 71 V CA 2.101 64.426 62.300 0.042 0.000 1.048 71 V CB -0.854 30.968 31.823 -0.001 0.000 0.666 71 V HN 0.544 nan 8.190 nan 0.000 0.456 72 T N -0.037 114.572 114.554 0.092 0.000 2.777 72 T HA -0.178 4.170 4.350 -0.004 0.000 0.266 72 T C 1.668 176.439 174.700 0.118 0.000 1.040 72 T CA 1.877 64.032 62.100 0.093 0.000 1.141 72 T CB -0.367 68.561 68.868 0.100 0.000 0.868 72 T HN 0.475 nan 8.240 nan 0.000 0.444 73 F N 2.161 122.136 119.950 0.042 0.000 2.102 73 F HA -0.013 4.512 4.527 -0.004 0.000 0.298 73 F C 2.445 178.292 175.800 0.078 0.000 1.105 73 F CA 1.124 59.158 58.000 0.056 0.000 1.239 73 F CB -0.580 38.437 39.000 0.027 0.000 0.991 73 F HN 0.135 nan 8.300 nan 0.000 0.474 74 A N 0.564 123.515 122.820 0.219 0.000 1.902 74 A HA -0.227 4.090 4.320 -0.004 0.000 0.217 74 A C 2.370 179.978 177.584 0.040 0.000 1.181 74 A CA 1.815 53.937 52.037 0.142 0.000 0.623 74 A CB -0.912 18.178 19.000 0.151 0.000 0.818 74 A HN 0.494 nan 8.150 nan 0.000 0.443 75 R N -0.703 119.809 120.500 0.020 0.000 2.081 75 R HA -0.099 4.239 4.340 -0.004 0.000 0.235 75 R C 2.243 178.510 176.300 -0.055 0.000 1.131 75 R CA 1.553 57.649 56.100 -0.005 0.000 0.960 75 R CB -0.618 29.684 30.300 0.003 0.000 0.856 75 R HN 0.464 nan 8.270 nan 0.000 0.436 76 G N -0.286 108.454 108.800 -0.100 0.000 2.402 76 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.216 76 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.216 76 G C 1.235 176.004 174.900 -0.218 0.000 1.162 76 G CA 0.347 45.355 45.100 -0.153 0.000 0.777 76 G HN 0.382 nan 8.290 nan 0.000 0.539 77 F N 1.407 121.070 119.950 -0.478 0.000 2.234 77 F HA 0.267 4.792 4.527 -0.004 0.000 0.296 77 F C 1.770 177.387 175.800 -0.306 0.000 1.089 77 F CA 1.424 59.131 58.000 -0.488 0.000 1.343 77 F CB 0.276 38.841 39.000 -0.725 0.000 1.040 77 F HN 0.314 nan 8.300 nan 0.000 0.498 78 G N 0.888 109.670 108.800 -0.029 0.000 2.520 78 G HA2 0.187 4.145 3.960 -0.004 0.000 0.264 78 G HA3 0.187 4.145 3.960 -0.004 0.000 0.264 78 G C -0.395 174.614 174.900 0.181 0.000 1.140 78 G CA -0.086 45.002 45.100 -0.020 0.000 1.012 78 G HN 0.886 nan 8.290 nan 0.000 0.511 79 A N -0.335 122.635 122.820 0.249 0.000 2.532 79 A HA 0.909 5.227 4.320 -0.004 0.000 0.290 79 A C -0.220 177.489 177.584 0.208 0.000 1.143 79 A CA -0.704 51.517 52.037 0.307 0.000 0.728 79 A CB 1.212 20.394 19.000 0.304 0.000 1.317 79 A HN 0.437 nan 8.150 nan 0.000 0.414 80 E N 0.616 120.951 120.200 0.225 0.000 2.227 80 E HA 0.505 4.853 4.350 -0.004 0.000 0.282 80 E C -0.197 176.510 176.600 0.178 0.000 1.015 80 E CA -0.484 56.019 56.400 0.171 0.000 0.823 80 E CB 1.709 31.554 29.700 0.242 0.000 1.081 80 E HN 0.741 nan 8.360 nan 0.000 0.396 81 A N 3.857 126.698 122.820 0.036 0.000 2.320 81 A HA 0.431 4.748 4.320 -0.004 0.000 0.287 81 A C -1.278 176.256 177.584 -0.084 0.000 1.181 81 A CA -0.094 51.964 52.037 0.035 0.000 0.831 81 A CB 0.042 19.042 19.000 0.000 0.000 1.102 81 A HN 0.585 nan 8.150 nan 0.000 0.513 82 Y N 0.719 121.048 120.300 0.047 0.000 2.524 82 Y HA 0.463 5.011 4.550 -0.004 0.000 0.347 82 Y C -0.161 175.785 175.900 0.077 0.000 1.005 82 Y CA -0.641 57.514 58.100 0.091 0.000 1.025 82 Y CB 2.473 41.020 38.460 0.146 0.000 1.275 82 Y HN 0.433 nan 8.280 nan 0.000 0.460 83 V N 2.971 123.057 119.914 0.286 0.000 2.394 83 V HA 0.722 4.840 4.120 -0.004 0.000 0.282 83 V C -0.241 176.006 176.094 0.255 0.000 1.031 83 V CA -0.756 61.666 62.300 0.204 0.000 0.881 83 V CB 1.148 33.045 31.823 0.124 0.000 0.982 83 V HN 0.824 nan 8.190 nan 0.000 0.451 84 A N 5.674 128.547 122.820 0.089 0.000 2.276 84 A HA 0.829 5.146 4.320 -0.004 0.000 0.316 84 A C -1.010 176.725 177.584 0.252 0.000 1.229 84 A CA -0.422 51.566 52.037 -0.082 0.000 0.851 84 A CB 0.902 19.616 19.000 -0.478 0.000 1.165 84 A HN 0.774 nan 8.150 nan 0.000 0.513 85 L N 2.188 123.612 121.223 0.334 0.000 2.381 85 L HA 0.746 5.084 4.340 -0.004 0.000 0.274 85 L C -0.558 176.339 176.870 0.045 0.000 0.988 85 L CA -0.508 54.484 54.840 0.252 0.000 0.824 85 L CB 1.798 44.004 42.059 0.246 0.000 1.263 85 L HN 0.581 nan 8.230 nan 0.000 0.410 86 K N 4.974 125.142 120.400 -0.387 0.000 2.307 86 K HA 0.727 5.045 4.320 -0.004 0.000 0.263 86 K C -1.665 174.708 176.600 -0.379 0.000 0.973 86 K CA -0.255 55.559 56.287 -0.789 0.000 0.846 86 K CB 0.885 32.327 32.500 -1.764 0.000 1.100 86 K HN 0.702 nan 8.250 nan 0.000 0.438 87 L N 5.391 126.466 121.223 -0.248 0.000 2.322 87 L HA 0.607 4.945 4.340 -0.004 0.000 0.269 87 L C -2.065 174.697 176.870 -0.180 0.000 1.012 87 L CA -2.787 51.937 54.840 -0.193 0.000 0.815 87 L CB 1.744 43.682 42.059 -0.202 0.000 1.295 87 L HN 0.564 nan 8.230 nan 0.000 0.438 88 P HA 0.071 nan 4.420 nan 0.000 0.264 88 P C -0.371 176.877 177.300 -0.087 0.000 1.193 88 P CA 0.014 63.047 63.100 -0.111 0.000 0.763 88 P CB 0.404 32.052 31.700 -0.087 0.000 0.810 89 R N -0.734 119.722 120.500 -0.073 0.000 3.963 89 R HA -0.123 4.215 4.340 -0.004 0.000 0.394 89 R C -0.235 176.049 176.300 -0.027 0.000 1.131 89 R CA 1.086 57.160 56.100 -0.042 0.000 1.059 89 R CB -1.854 28.426 30.300 -0.032 0.000 1.614 89 R HN 0.531 nan 8.270 nan 0.000 0.546 90 K N 1.414 121.788 120.400 -0.044 0.000 2.318 90 K HA 0.448 4.766 4.320 -0.004 0.000 0.249 90 K C 0.408 176.989 176.600 -0.033 0.000 0.942 90 K CA -0.793 55.498 56.287 0.005 0.000 0.808 90 K CB 1.865 34.413 32.500 0.080 0.000 1.189 90 K HN -0.065 nan 8.250 nan 0.000 0.428 91 K N 0.803 121.218 120.400 0.025 0.000 2.276 91 K HA 0.071 4.388 4.320 -0.004 0.000 0.259 91 K C -0.146 176.482 176.600 0.046 0.000 1.001 91 K CA -0.185 56.133 56.287 0.050 0.000 0.927 91 K CB 0.362 32.926 32.500 0.107 0.000 0.969 91 K HN 0.390 nan 8.250 nan 0.000 0.490 92 W N 1.359 122.683 121.300 0.041 0.000 2.314 92 W HA -0.049 4.608 4.660 -0.006 0.000 0.339 92 W C 0.685 177.166 176.519 -0.064 0.000 1.293 92 W CA 0.230 57.549 57.345 -0.044 0.000 1.288 92 W CB 0.284 29.693 29.460 -0.086 0.000 1.186 92 W HN 0.251 nan 8.180 nan 0.000 0.566 93 R N 2.599 123.161 120.500 0.104 0.000 2.599 93 R HA 0.525 4.862 4.340 -0.004 0.000 0.295 93 R C -1.553 174.610 176.300 -0.229 0.000 0.963 93 R CA -1.176 54.889 56.100 -0.059 0.000 0.883 93 R CB 0.748 30.949 30.300 -0.165 0.000 1.171 93 R HN 0.264 nan 8.270 nan 0.000 0.450 94 F N 3.390 123.192 119.950 -0.247 0.000 2.458 94 F HA 0.511 5.036 4.527 -0.003 0.000 0.336 94 F C -0.447 175.233 175.800 -0.199 0.000 1.114 94 F CA -0.500 57.456 58.000 -0.074 0.000 0.987 94 F CB 1.194 40.087 39.000 -0.178 0.000 1.130 94 F HN 0.318 nan 8.300 nan 0.000 0.458 95 F N 3.829 124.008 119.950 0.382 0.000 2.445 95 F HA 0.449 4.975 4.527 -0.002 0.000 0.348 95 F C -2.394 173.444 175.800 0.064 0.000 1.125 95 F CA -2.662 55.458 58.000 0.200 0.000 0.983 95 F CB 1.275 40.327 39.000 0.087 0.000 1.198 95 F HN 0.220 nan 8.300 nan 0.000 0.436 96 P HA -0.004 nan 4.420 nan 0.000 0.268 96 P C 1.021 178.244 177.300 -0.129 0.000 1.208 96 P CA 0.000 62.855 63.100 -0.408 0.000 0.777 96 P CB 0.957 32.447 31.700 -0.350 0.000 0.875 97 V N 1.560 121.373 119.914 -0.168 0.000 2.469 97 V HA -0.257 3.861 4.120 -0.004 0.000 0.251 97 V C 2.100 178.154 176.094 -0.067 0.000 1.064 97 V CA 1.949 64.170 62.300 -0.132 0.000 1.066 97 V CB -1.050 30.667 31.823 -0.177 0.000 0.667 97 V HN 0.557 nan 8.190 nan 0.000 0.461 98 Q N -1.384 118.390 119.800 -0.043 0.000 2.436 98 Q HA 0.030 4.368 4.340 -0.004 0.000 0.209 98 Q C 2.012 178.042 176.000 0.049 0.000 0.965 98 Q CA 1.012 56.821 55.803 0.011 0.000 0.910 98 Q CB -0.254 28.485 28.738 0.000 0.000 0.980 98 Q HN 0.573 nan 8.270 nan 0.000 0.491 99 M N -0.602 119.037 119.600 0.066 0.000 2.349 99 M HA 0.025 4.503 4.480 -0.004 0.000 0.266 99 M C -0.077 176.298 176.300 0.125 0.000 1.076 99 M CA 0.308 55.683 55.300 0.125 0.000 1.126 99 M CB 0.229 32.966 32.600 0.230 0.000 1.392 99 M HN 0.116 nan 8.290 nan 0.000 0.440 100 L N 1.218 122.502 121.223 0.101 0.000 2.485 100 L HA -0.028 4.310 4.340 -0.004 0.000 0.275 100 L C 0.361 177.330 176.870 0.164 0.000 1.207 100 L CA -0.131 54.776 54.840 0.111 0.000 0.855 100 L CB -0.011 42.120 42.059 0.119 0.000 1.114 100 L HN 0.008 nan 8.230 nan 0.000 0.485 101 E N 2.797 123.066 120.200 0.115 0.000 2.259 101 E HA 0.128 4.476 4.350 -0.004 0.000 0.281 101 E C -0.411 176.240 176.600 0.085 0.000 1.037 101 E CA -0.150 56.298 56.400 0.080 0.000 0.854 101 E CB 0.655 30.366 29.700 0.019 0.000 1.051 101 E HN 0.256 nan 8.360 nan 0.000 0.409 102 R N 3.330 123.837 120.500 0.010 0.000 2.202 102 R HA 0.226 4.563 4.340 -0.004 0.000 0.334 102 R C 0.029 176.225 176.300 -0.173 0.000 1.036 102 R CA -0.120 55.853 56.100 -0.211 0.000 0.878 102 R CB 0.325 30.505 30.300 -0.200 0.000 1.067 102 R HN 0.780 nan 8.270 nan 0.000 0.457 103 T N 0.253 114.689 114.554 -0.197 0.000 2.891 103 T HA 0.149 4.496 4.350 -0.004 0.000 0.294 103 T C 1.061 175.679 174.700 -0.137 0.000 1.065 103 T CA -0.529 61.508 62.100 -0.105 0.000 0.936 103 T CB 0.620 69.476 68.868 -0.020 0.000 1.415 103 T HN 0.522 nan 8.240 nan 0.000 0.572 104 E N 0.669 120.821 120.200 -0.080 0.000 2.035 104 E HA -0.108 4.240 4.350 -0.004 0.000 0.204 104 E C 1.865 178.404 176.600 -0.101 0.000 1.025 104 E CA 1.604 57.959 56.400 -0.075 0.000 0.835 104 E CB -0.093 29.579 29.700 -0.046 0.000 0.764 104 E HN 0.577 nan 8.360 nan 0.000 0.457 105 K N -0.633 119.711 120.400 -0.094 0.000 2.440 105 K HA 0.223 4.541 4.320 -0.004 0.000 0.207 105 K C -0.070 176.465 176.600 -0.108 0.000 1.112 105 K CA -0.119 56.115 56.287 -0.089 0.000 1.036 105 K CB 0.662 33.135 32.500 -0.045 0.000 0.935 105 K HN 0.072 nan 8.250 nan 0.000 0.564 106 N N -0.007 118.612 118.700 -0.136 0.000 3.002 106 N HA 0.450 5.187 4.740 -0.004 0.000 0.331 106 N C -0.752 174.582 175.510 -0.294 0.000 1.384 106 N CA -0.353 52.655 53.050 -0.071 0.000 0.780 106 N CB 0.624 39.164 38.487 0.087 0.000 1.492 106 N HN -0.218 nan 8.380 nan 0.000 0.608 107 F N -0.136 119.852 119.950 0.063 0.000 2.593 107 F HA 0.531 5.053 4.527 -0.007 0.000 0.320 107 F C 0.296 176.096 175.800 -0.001 0.000 1.060 107 F CA -0.669 57.346 58.000 0.025 0.000 0.940 107 F CB 2.165 41.170 39.000 0.009 0.000 1.268 107 F HN 0.157 nan 8.300 nan 0.000 0.475 108 K N 1.696 122.168 120.400 0.119 0.000 2.546 108 K HA 0.654 4.972 4.320 -0.004 0.000 0.264 108 K C -2.022 174.500 176.600 -0.131 0.000 0.937 108 K CA -0.509 55.719 56.287 -0.098 0.000 0.833 108 K CB 2.026 34.418 32.500 -0.180 0.000 1.378 108 K HN 0.667 nan 8.250 nan 0.000 0.432 109 I N 4.334 124.762 120.570 -0.236 0.000 2.437 109 I HA 0.213 4.380 4.170 -0.004 0.000 0.279 109 I C -0.631 175.358 176.117 -0.214 0.000 1.028 109 I CA -0.729 60.418 61.300 -0.255 0.000 1.142 109 I CB 1.223 38.963 38.000 -0.433 0.000 1.266 109 I HN 0.700 nan 8.210 nan 0.000 0.461 110 D N 4.288 124.605 120.400 -0.138 0.000 2.588 110 D HA 0.222 4.860 4.640 -0.004 0.000 0.268 110 D C 0.815 177.101 176.300 -0.023 0.000 1.176 110 D CA -0.543 53.391 54.000 -0.110 0.000 1.080 110 D CB 0.694 41.434 40.800 -0.100 0.000 1.186 110 D HN 0.180 nan 8.370 nan 0.000 0.619 111 E N -0.483 119.705 120.200 -0.021 0.000 2.209 111 E HA -0.159 4.189 4.350 -0.004 0.000 0.196 111 E C 1.851 178.498 176.600 0.080 0.000 0.993 111 E CA 1.555 57.969 56.400 0.023 0.000 0.819 111 E CB -0.288 29.411 29.700 -0.002 0.000 0.745 111 E HN 0.563 nan 8.360 nan 0.000 0.477 112 S N -0.256 115.477 115.700 0.056 0.000 2.446 112 S HA -0.009 4.458 4.470 -0.004 0.000 0.225 112 S C 2.099 176.757 174.600 0.096 0.000 1.016 112 S CA 0.470 58.710 58.200 0.067 0.000 0.943 112 S CB -0.014 63.211 63.200 0.040 0.000 0.786 112 S HN 0.038 nan 8.310 nan 0.000 0.508 113 V N 0.422 120.397 119.914 0.101 0.000 2.599 113 V HA 0.034 4.151 4.120 -0.004 0.000 0.245 113 V C 2.122 178.382 176.094 0.277 0.000 1.046 113 V CA 1.240 63.623 62.300 0.138 0.000 1.065 113 V CB -1.027 30.824 31.823 0.048 0.000 0.703 113 V HN 0.563 nan 8.190 nan 0.000 0.464 114 Y N 2.332 122.717 120.300 0.142 0.000 2.165 114 Y HA -0.159 4.388 4.550 -0.005 0.000 0.286 114 Y C -0.122 175.960 175.900 0.304 0.000 1.155 114 Y CA 1.972 60.242 58.100 0.284 0.000 1.164 114 Y CB -1.484 37.052 38.460 0.127 0.000 0.978 114 Y HN 0.321 nan 8.280 nan 0.000 0.513 115 P HA -0.188 nan 4.420 nan 0.000 0.219 115 P C 1.426 178.716 177.300 -0.016 0.000 1.146 115 P CA 1.721 64.856 63.100 0.058 0.000 0.808 115 P CB -0.202 31.558 31.700 0.099 0.000 0.779 116 L N -2.034 119.219 121.223 0.050 0.000 2.376 116 L HA 0.058 4.396 4.340 -0.004 0.000 0.219 116 L C 1.514 178.284 176.870 -0.167 0.000 1.133 116 L CA 0.087 54.931 54.840 0.007 0.000 0.816 116 L CB -1.377 40.743 42.059 0.102 0.000 0.933 116 L HN -0.024 nan 8.230 nan 0.000 0.449 117 G N 1.311 109.858 108.800 -0.422 0.000 2.321 117 G HA2 0.239 4.196 3.960 -0.004 0.000 0.237 117 G HA3 0.239 4.196 3.960 -0.004 0.000 0.237 117 G C -0.001 174.595 174.900 -0.507 0.000 1.282 117 G CA -0.367 44.085 45.100 -1.081 0.000 0.886 117 G HN 0.039 nan 8.290 nan 0.000 0.528 118 L N 1.598 122.610 121.223 -0.351 0.000 2.418 118 L HA 0.342 4.680 4.340 -0.004 0.000 0.265 118 L C 0.800 177.661 176.870 -0.016 0.000 1.143 118 L CA -0.423 54.346 54.840 -0.120 0.000 0.809 118 L CB 0.776 42.812 42.059 -0.038 0.000 1.124 118 L HN 0.532 nan 8.230 nan 0.000 0.456 119 E N 0.760 120.959 120.200 -0.003 0.000 2.250 119 E HA 0.158 4.506 4.350 -0.004 0.000 0.265 119 E C 0.870 177.450 176.600 -0.035 0.000 1.033 119 E CA -0.529 55.918 56.400 0.079 0.000 0.888 119 E CB 2.284 32.013 29.700 0.049 0.000 1.151 119 E HN 0.548 nan 8.360 nan 0.000 0.412 120 I N 1.425 121.977 120.570 -0.030 0.000 2.264 120 I HA -0.302 3.866 4.170 -0.004 0.000 0.248 120 I C 2.086 178.075 176.117 -0.213 0.000 1.111 120 I CA 1.594 62.692 61.300 -0.336 0.000 1.382 120 I CB -0.035 37.866 38.000 -0.165 0.000 1.060 120 I HN 0.653 nan 8.210 nan 0.000 0.418 121 A N 0.571 123.340 122.820 -0.084 0.000 1.948 121 A HA -0.279 4.039 4.320 -0.004 0.000 0.220 121 A C 2.086 179.627 177.584 -0.071 0.000 1.177 121 A CA 2.155 54.159 52.037 -0.056 0.000 0.636 121 A CB -0.709 18.275 19.000 -0.026 0.000 0.815 121 A HN 0.652 nan 8.150 nan 0.000 0.449 122 E N -0.392 119.757 120.200 -0.084 0.000 2.107 122 E HA -0.074 4.274 4.350 -0.004 0.000 0.191 122 E C 1.899 178.445 176.600 -0.090 0.000 0.982 122 E CA 1.050 57.407 56.400 -0.071 0.000 0.809 122 E CB -0.327 29.339 29.700 -0.057 0.000 0.756 122 E HN 0.403 nan 8.360 nan 0.000 0.459 123 V N 1.684 121.485 119.914 -0.187 0.000 2.343 123 V HA -0.275 3.843 4.120 -0.004 0.000 0.247 123 V C 2.343 178.394 176.094 -0.073 0.000 1.051 123 V CA 1.946 64.101 62.300 -0.242 0.000 1.036 123 V CB -0.663 30.754 31.823 -0.677 0.000 0.654 123 V HN 0.333 nan 8.190 nan 0.000 0.451 124 A N -0.838 121.979 122.820 -0.006 0.000 1.872 124 A HA 0.391 4.709 4.320 -0.004 0.000 0.214 124 A C 1.324 178.873 177.584 -0.059 0.000 1.187 124 A CA 1.628 53.687 52.037 0.037 0.000 0.614 124 A CB -0.413 18.578 19.000 -0.016 0.000 0.826 124 A HN 0.668 nan 8.150 nan 0.000 0.442 125 G N 0.000 108.766 108.800 -0.057 0.000 5.446 125 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 125 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 125 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925