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 1hiw_1_S DATA FIRST_RESID 7 DATA SEQUENCE VLSGGELDKW EKIRLRPGGK KQYKLKHIVW ASRELERFAV NPGLLETSEG DATA SEQUENCE CRQILGQLQP SLQTGSEELR SLYNTIAVLY CVHQRIDVKD TKEALDKIEE DATA SEQUENCE EQN 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.095 176.094 0.002 0.000 1.182 7 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 7 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 8 L N 2.747 123.934 121.223 -0.060 0.000 2.325 8 L HA 0.774 5.115 4.340 0.002 0.000 0.281 8 L C 0.774 177.619 176.870 -0.041 0.000 1.004 8 L CA 0.178 54.991 54.840 -0.045 0.000 0.823 8 L CB 1.762 43.720 42.059 -0.168 0.000 1.236 8 L HN 1.171 nan 8.230 nan 0.000 0.415 9 S N 1.777 117.462 115.700 -0.025 0.000 2.561 9 S HA 0.057 4.528 4.470 0.002 0.000 0.294 9 S C 1.384 175.979 174.600 -0.009 0.000 1.294 9 S CA 0.029 58.216 58.200 -0.021 0.000 1.055 9 S CB 0.522 63.711 63.200 -0.018 0.000 0.819 9 S HN 0.920 nan 8.310 nan 0.000 0.503 10 G N 1.568 110.363 108.800 -0.007 0.000 2.657 10 G HA2 0.192 4.153 3.960 0.002 0.000 0.210 10 G HA3 0.192 4.153 3.960 0.002 0.000 0.210 10 G C 0.844 175.755 174.900 0.018 0.000 1.145 10 G CA 0.301 45.404 45.100 0.004 0.000 0.776 10 G HN 1.049 nan 8.290 nan 0.000 0.540 11 G N -0.262 108.551 108.800 0.022 0.000 2.834 11 G HA2 0.086 4.047 3.960 0.002 0.000 0.198 11 G HA3 0.086 4.047 3.960 0.002 0.000 0.198 11 G C 1.232 176.164 174.900 0.054 0.000 1.070 11 G CA 0.531 45.651 45.100 0.034 0.000 0.771 11 G HN 0.448 nan 8.290 nan 0.000 0.601 12 E N 0.302 120.534 120.200 0.053 0.000 2.108 12 E HA -0.202 4.149 4.350 0.002 0.000 0.203 12 E C 2.296 178.962 176.600 0.109 0.000 1.022 12 E CA 1.037 57.486 56.400 0.082 0.000 0.823 12 E CB -0.194 29.546 29.700 0.066 0.000 0.744 12 E HN 0.215 nan 8.360 nan 0.000 0.456 13 L N 1.577 122.837 121.223 0.062 0.000 2.187 13 L HA -0.175 4.166 4.340 0.002 0.000 0.213 13 L C 1.610 178.555 176.870 0.125 0.000 1.100 13 L CA 1.681 56.565 54.840 0.074 0.000 0.765 13 L CB -0.573 41.498 42.059 0.019 0.000 0.904 13 L HN 0.059 nan 8.230 nan 0.000 0.437 14 D N -0.812 119.645 120.400 0.096 0.000 2.144 14 D HA -0.209 4.432 4.640 0.002 0.000 0.200 14 D C 2.150 178.519 176.300 0.115 0.000 0.978 14 D CA 1.180 55.233 54.000 0.090 0.000 0.833 14 D CB 0.176 41.012 40.800 0.061 0.000 0.961 14 D HN 0.392 nan 8.370 nan 0.000 0.470 15 K N -0.166 120.317 120.400 0.139 0.000 2.202 15 K HA -0.062 4.259 4.320 0.002 0.000 0.201 15 K C 2.137 178.855 176.600 0.197 0.000 1.051 15 K CA 0.046 56.414 56.287 0.136 0.000 0.977 15 K CB -0.098 32.471 32.500 0.114 0.000 0.792 15 K HN 0.129 nan 8.250 nan 0.000 0.469 16 W N 2.514 123.839 121.300 0.043 0.000 2.350 16 W HA -0.194 4.466 4.660 0.000 0.000 0.289 16 W C 0.919 177.511 176.519 0.121 0.000 1.215 16 W CA 1.704 59.086 57.345 0.061 0.000 1.236 16 W CB 0.110 29.590 29.460 0.032 0.000 1.130 16 W HN 0.239 nan 8.180 nan 0.000 0.541 17 E N 0.472 120.819 120.200 0.245 0.000 2.482 17 E HA -0.140 4.211 4.350 0.002 0.000 0.196 17 E C 1.632 178.254 176.600 0.037 0.000 1.047 17 E CA 0.651 57.121 56.400 0.117 0.000 0.869 17 E CB 0.105 29.892 29.700 0.145 0.000 0.836 17 E HN -0.125 nan 8.360 nan 0.000 0.520 18 K N -0.093 120.334 120.400 0.045 0.000 2.379 18 K HA 0.188 4.509 4.320 0.002 0.000 0.194 18 K C 0.080 176.676 176.600 -0.005 0.000 1.031 18 K CA 0.055 56.353 56.287 0.018 0.000 1.037 18 K CB 0.332 32.852 32.500 0.034 0.000 0.824 18 K HN 0.136 nan 8.250 nan 0.000 0.516 19 I N 2.580 123.142 120.570 -0.014 0.000 2.533 19 I HA 0.062 4.233 4.170 0.002 0.000 0.284 19 I C 0.263 176.336 176.117 -0.074 0.000 1.109 19 I CA -0.225 61.068 61.300 -0.011 0.000 1.412 19 I CB 0.420 38.429 38.000 0.015 0.000 1.396 19 I HN -0.087 nan 8.210 nan 0.000 0.543 20 R N 5.071 125.517 120.500 -0.090 0.000 2.490 20 R HA 0.301 4.642 4.340 0.002 0.000 0.278 20 R C 1.031 177.157 176.300 -0.290 0.000 1.069 20 R CA -0.639 55.357 56.100 -0.175 0.000 1.080 20 R CB 1.301 31.538 30.300 -0.104 0.000 1.030 20 R HN 0.629 nan 8.270 nan 0.000 0.491 21 L N 1.590 122.556 121.223 -0.429 0.000 2.017 21 L HA -0.154 4.187 4.340 0.002 0.000 0.208 21 L C 0.516 177.244 176.870 -0.238 0.000 1.073 21 L CA 1.694 56.225 54.840 -0.516 0.000 0.745 21 L CB -0.191 41.604 42.059 -0.440 0.000 0.894 21 L HN 0.487 nan 8.230 nan 0.000 0.432 22 R N -1.142 119.263 120.500 -0.159 0.000 2.919 22 R HA 0.365 4.706 4.340 0.002 0.000 0.260 22 R C -2.532 173.729 176.300 -0.065 0.000 1.067 22 R CA -2.213 53.835 56.100 -0.087 0.000 1.003 22 R CB -0.189 30.066 30.300 -0.075 0.000 1.192 22 R HN -0.241 nan 8.270 nan 0.000 0.488 23 P HA 0.039 nan 4.420 nan 0.000 0.264 23 P C 0.055 177.335 177.300 -0.034 0.000 1.229 23 P CA 0.675 63.758 63.100 -0.028 0.000 0.780 23 P CB 0.340 32.031 31.700 -0.015 0.000 0.808 24 G N 2.551 111.329 108.800 -0.036 0.000 2.176 24 G HA2 -0.144 3.817 3.960 0.002 0.000 0.252 24 G HA3 -0.144 3.817 3.960 0.002 0.000 0.252 24 G C 0.437 175.311 174.900 -0.045 0.000 1.024 24 G CA -0.262 44.817 45.100 -0.035 0.000 0.755 24 G HN 0.865 nan 8.290 nan 0.000 0.507 25 G N -0.588 108.175 108.800 -0.062 0.000 2.425 25 G HA2 0.586 4.547 3.960 0.002 0.000 0.302 25 G HA3 0.586 4.547 3.960 0.002 0.000 0.302 25 G C 0.903 175.760 174.900 -0.072 0.000 1.159 25 G CA 0.261 45.318 45.100 -0.071 0.000 0.865 25 G HN 0.688 nan 8.290 nan 0.000 0.515 26 K N 0.659 121.021 120.400 -0.063 0.000 2.148 26 K HA -0.013 4.308 4.320 0.002 0.000 0.204 26 K C 0.571 177.128 176.600 -0.071 0.000 1.050 26 K CA 0.737 56.990 56.287 -0.056 0.000 0.942 26 K CB 0.007 32.480 32.500 -0.044 0.000 0.724 26 K HN 0.284 nan 8.250 nan 0.000 0.446 27 K N 1.892 122.236 120.400 -0.093 0.000 2.276 27 K HA 0.124 4.445 4.320 0.002 0.000 0.283 27 K C -0.557 175.937 176.600 -0.176 0.000 1.044 27 K CA -0.116 56.102 56.287 -0.114 0.000 0.944 27 K CB 1.369 33.800 32.500 -0.116 0.000 1.012 27 K HN 0.206 nan 8.250 nan 0.000 0.472 28 Q N 1.587 121.288 119.800 -0.166 0.000 2.399 28 Q HA 0.277 4.618 4.340 0.002 0.000 0.276 28 Q C -0.994 174.853 176.000 -0.254 0.000 1.098 28 Q CA -1.069 54.597 55.803 -0.228 0.000 0.827 28 Q CB 1.151 29.816 28.738 -0.121 0.000 1.386 28 Q HN 0.342 nan 8.270 nan 0.000 0.443 29 Y N 1.353 121.505 120.300 -0.246 0.000 2.890 29 Y HA -0.084 4.467 4.550 0.002 0.000 0.341 29 Y C 0.501 176.297 175.900 -0.174 0.000 1.269 29 Y CA 1.001 58.910 58.100 -0.319 0.000 1.517 29 Y CB 0.329 38.068 38.460 -1.202 0.000 1.314 29 Y HN 0.326 nan 8.280 nan 0.000 0.622 30 K N 1.311 121.809 120.400 0.164 0.000 2.261 30 K HA 0.286 4.607 4.320 0.002 0.000 0.242 30 K C 0.400 177.128 176.600 0.213 0.000 1.083 30 K CA -0.978 55.319 56.287 0.016 0.000 0.880 30 K CB 1.544 33.844 32.500 -0.334 0.000 1.353 30 K HN 0.380 nan 8.250 nan 0.000 0.486 31 L N 1.957 123.218 121.223 0.063 0.000 1.973 31 L HA -0.106 4.235 4.340 0.002 0.000 0.208 31 L C 1.567 178.459 176.870 0.036 0.000 1.073 31 L CA 2.051 56.928 54.840 0.061 0.000 0.746 31 L CB -0.559 41.517 42.059 0.028 0.000 0.891 31 L HN 0.509 nan 8.230 nan 0.000 0.433 32 K N -0.413 119.974 120.400 -0.021 0.000 2.227 32 K HA -0.260 4.061 4.320 0.002 0.000 0.208 32 K C 1.988 178.723 176.600 0.225 0.000 1.045 32 K CA 1.962 58.278 56.287 0.048 0.000 0.931 32 K CB -0.646 31.855 32.500 0.002 0.000 0.721 32 K HN 0.532 nan 8.250 nan 0.000 0.469 33 H N -0.747 118.504 119.070 0.302 0.000 2.448 33 H HA 0.135 4.692 4.556 0.002 0.000 0.292 33 H C 1.972 177.546 175.328 0.409 0.000 1.035 33 H CA 0.907 57.192 56.048 0.395 0.000 1.349 33 H CB -0.125 29.951 29.762 0.523 0.000 1.425 33 H HN 0.170 nan 8.280 nan 0.000 0.539 34 I N -0.107 120.666 120.570 0.338 0.000 2.353 34 I HA -0.172 3.999 4.170 0.002 0.000 0.248 34 I C 2.195 178.392 176.117 0.132 0.000 1.119 34 I CA 0.543 61.899 61.300 0.094 0.000 1.417 34 I CB -0.145 37.746 38.000 -0.182 0.000 1.078 34 I HN 0.014 nan 8.210 nan 0.000 0.421 35 V N 0.337 120.349 119.914 0.162 0.000 2.261 35 V HA -0.297 3.824 4.120 0.002 0.000 0.246 35 V C 2.198 178.430 176.094 0.230 0.000 1.047 35 V CA 2.155 64.547 62.300 0.154 0.000 1.015 35 V CB -0.768 31.138 31.823 0.140 0.000 0.642 35 V HN 0.603 nan 8.190 nan 0.000 0.446 36 W N 1.107 122.482 121.300 0.126 0.000 2.333 36 W HA -0.251 4.411 4.660 0.002 0.000 0.316 36 W C 2.491 179.088 176.519 0.130 0.000 1.215 36 W CA 2.413 59.840 57.345 0.137 0.000 1.278 36 W CB -0.493 29.078 29.460 0.185 0.000 1.154 36 W HN 0.189 nan 8.180 nan 0.000 0.486 37 A N -0.666 122.397 122.820 0.406 0.000 2.076 37 A HA -0.211 4.110 4.320 0.002 0.000 0.220 37 A C 2.022 179.603 177.584 -0.006 0.000 1.160 37 A CA 2.152 54.267 52.037 0.131 0.000 0.653 37 A CB -1.162 17.988 19.000 0.250 0.000 0.801 37 A HN 0.337 nan 8.150 nan 0.000 0.455 38 S N -0.902 114.817 115.700 0.032 0.000 2.362 38 S HA -0.076 4.395 4.470 0.002 0.000 0.221 38 S C 2.210 176.792 174.600 -0.030 0.000 1.032 38 S CA 0.845 59.047 58.200 0.004 0.000 0.973 38 S CB -0.220 62.993 63.200 0.021 0.000 0.849 38 S HN 0.672 nan 8.310 nan 0.000 0.465 39 R N 0.954 121.426 120.500 -0.047 0.000 2.090 39 R HA 0.041 4.383 4.340 0.002 0.000 0.228 39 R C 2.093 178.295 176.300 -0.163 0.000 1.110 39 R CA 0.890 56.941 56.100 -0.081 0.000 0.973 39 R CB -0.499 29.773 30.300 -0.047 0.000 0.869 39 R HN 0.365 nan 8.270 nan 0.000 0.440 40 E N 1.470 121.485 120.200 -0.307 0.000 2.070 40 E HA -0.167 4.185 4.350 0.002 0.000 0.197 40 E C 2.199 178.791 176.600 -0.013 0.000 1.004 40 E CA 1.012 57.217 56.400 -0.325 0.000 0.805 40 E CB -0.297 29.007 29.700 -0.660 0.000 0.744 40 E HN 0.317 nan 8.360 nan 0.000 0.451 41 L N 0.721 121.940 121.223 -0.006 0.000 2.043 41 L HA -0.247 4.095 4.340 0.002 0.000 0.212 41 L C 2.385 179.280 176.870 0.041 0.000 1.075 41 L CA 1.524 56.401 54.840 0.062 0.000 0.752 41 L CB -0.505 41.564 42.059 0.016 0.000 0.891 41 L HN 0.204 nan 8.230 nan 0.000 0.432 42 E N -0.340 119.849 120.200 -0.018 0.000 2.031 42 E HA -0.269 4.082 4.350 0.002 0.000 0.193 42 E C 2.234 178.791 176.600 -0.071 0.000 0.994 42 E CA 1.138 57.518 56.400 -0.034 0.000 0.800 42 E CB -0.183 29.490 29.700 -0.045 0.000 0.752 42 E HN 0.332 nan 8.360 nan 0.000 0.447 43 R N 0.541 120.956 120.500 -0.141 0.000 2.113 43 R HA -0.181 4.160 4.340 0.002 0.000 0.244 43 R C 1.484 177.554 176.300 -0.384 0.000 1.142 43 R CA 1.551 57.480 56.100 -0.286 0.000 0.953 43 R CB -0.324 29.723 30.300 -0.422 0.000 0.860 43 R HN 0.123 nan 8.270 nan 0.000 0.438 44 F N 0.974 120.881 119.950 -0.072 0.000 2.754 44 F HA 0.271 4.798 4.527 0.001 0.000 0.303 44 F C 1.121 176.899 175.800 -0.036 0.000 1.196 44 F CA 0.501 58.472 58.000 -0.050 0.000 1.416 44 F CB -0.107 38.861 39.000 -0.052 0.000 1.092 44 F HN 0.235 nan 8.300 nan 0.000 0.541 45 A N -0.114 122.725 122.820 0.031 0.000 2.596 45 A HA -0.177 4.144 4.320 0.002 0.000 0.300 45 A C 0.064 177.680 177.584 0.053 0.000 1.495 45 A CA 0.659 52.712 52.037 0.026 0.000 0.769 45 A CB -2.499 16.508 19.000 0.012 0.000 1.047 45 A HN 0.099 nan 8.150 nan 0.000 0.436 46 V N 0.045 120.001 119.914 0.070 0.000 2.547 46 V HA 0.392 4.513 4.120 0.002 0.000 0.299 46 V C 0.797 176.908 176.094 0.029 0.000 1.040 46 V CA -0.816 61.516 62.300 0.053 0.000 0.913 46 V CB 1.701 33.560 31.823 0.062 0.000 0.992 46 V HN 0.633 nan 8.190 nan 0.000 0.449 47 N N 5.860 124.572 118.700 0.019 0.000 2.418 47 N HA 0.055 4.796 4.740 0.002 0.000 0.277 47 N C -1.342 174.174 175.510 0.010 0.000 1.317 47 N CA -1.457 51.600 53.050 0.011 0.000 0.922 47 N CB 0.932 39.425 38.487 0.009 0.000 1.194 47 N HN 0.441 nan 8.380 nan 0.000 0.485 48 P HA 0.065 nan 4.420 nan 0.000 0.249 48 P C 0.797 178.098 177.300 0.002 0.000 1.241 48 P CA 0.316 63.417 63.100 0.003 0.000 0.781 48 P CB -0.025 31.675 31.700 -0.001 0.000 1.088 49 G N -0.144 108.657 108.800 0.002 0.000 2.985 49 G HA2 -0.006 3.955 3.960 0.002 0.000 0.209 49 G HA3 -0.006 3.955 3.960 0.002 0.000 0.209 49 G C 1.221 176.125 174.900 0.007 0.000 1.165 49 G CA -0.043 45.057 45.100 -0.000 0.000 0.776 49 G HN 0.246 nan 8.290 nan 0.000 0.541 50 L N 0.199 121.431 121.223 0.014 0.000 2.592 50 L HA 0.301 4.642 4.340 0.002 0.000 0.227 50 L C 1.567 178.468 176.870 0.051 0.000 1.127 50 L CA -0.023 54.833 54.840 0.027 0.000 0.884 50 L CB 0.143 42.215 42.059 0.022 0.000 1.065 50 L HN 0.150 nan 8.230 nan 0.000 0.457 51 L N -0.055 121.193 121.223 0.043 0.000 2.682 51 L HA 0.009 4.350 4.340 0.002 0.000 0.240 51 L C 1.106 178.079 176.870 0.172 0.000 1.178 51 L CA 0.489 55.365 54.840 0.061 0.000 0.970 51 L CB -0.288 41.768 42.059 -0.004 0.000 1.179 51 L HN 0.341 nan 8.230 nan 0.000 0.435 52 E N -1.112 119.169 120.200 0.136 0.000 2.571 52 E HA 0.081 4.432 4.350 0.002 0.000 0.222 52 E C 0.516 176.993 176.600 -0.205 0.000 0.904 52 E CA 0.146 56.545 56.400 -0.002 0.000 1.157 52 E CB 1.041 30.716 29.700 -0.040 0.000 1.158 52 E HN 0.403 nan 8.360 nan 0.000 0.540 53 T N -1.936 112.583 114.554 -0.059 0.000 2.864 53 T HA 0.293 4.644 4.350 0.002 0.000 0.289 53 T C 0.977 175.796 174.700 0.198 0.000 1.082 53 T CA -0.277 61.755 62.100 -0.113 0.000 1.009 53 T CB 1.646 70.480 68.868 -0.056 0.000 1.234 53 T HN -0.091 nan 8.240 nan 0.000 0.526 54 S N -0.750 115.035 115.700 0.140 0.000 2.470 54 S HA 0.052 4.523 4.470 0.002 0.000 0.222 54 S C 1.657 176.413 174.600 0.261 0.000 1.024 54 S CA 0.519 58.847 58.200 0.213 0.000 0.931 54 S CB -0.436 62.703 63.200 -0.101 0.000 0.791 54 S HN 0.776 nan 8.310 nan 0.000 0.513 55 E N 2.549 122.833 120.200 0.140 0.000 2.107 55 E HA 0.079 4.430 4.350 0.002 0.000 0.191 55 E C 2.007 178.665 176.600 0.097 0.000 0.982 55 E CA 1.362 57.833 56.400 0.119 0.000 0.809 55 E CB -1.168 28.569 29.700 0.062 0.000 0.756 55 E HN 0.466 nan 8.360 nan 0.000 0.459 56 G N 0.404 109.255 108.800 0.086 0.000 2.514 56 G HA2 -0.347 3.614 3.960 0.002 0.000 0.217 56 G HA3 -0.347 3.614 3.960 0.002 0.000 0.217 56 G C 1.892 176.838 174.900 0.077 0.000 1.198 56 G CA 1.258 46.401 45.100 0.071 0.000 0.780 56 G HN 0.460 nan 8.290 nan 0.000 0.565 57 C N -0.062 119.318 119.300 0.133 0.000 2.411 57 C HA 0.054 4.515 4.460 0.002 0.000 0.279 57 C C 2.765 177.761 174.990 0.008 0.000 1.288 57 C CA 0.749 59.825 59.018 0.095 0.000 1.764 57 C CB -0.895 26.965 27.740 0.200 0.000 1.974 57 C HN 0.504 nan 8.230 nan 0.000 0.498 58 R N 0.499 121.038 120.500 0.065 0.000 2.237 58 R HA -0.120 4.221 4.340 0.002 0.000 0.219 58 R C 2.010 178.282 176.300 -0.045 0.000 1.080 58 R CA 1.223 57.288 56.100 -0.059 0.000 0.995 58 R CB -0.151 30.180 30.300 0.051 0.000 0.875 58 R HN 0.656 nan 8.270 nan 0.000 0.462 59 Q N -0.489 119.307 119.800 -0.007 0.000 2.259 59 Q HA 0.071 4.412 4.340 0.002 0.000 0.201 59 Q C 2.103 178.096 176.000 -0.012 0.000 0.938 59 Q CA 0.545 56.346 55.803 -0.003 0.000 0.872 59 Q CB 0.290 29.035 28.738 0.013 0.000 0.971 59 Q HN 0.324 nan 8.270 nan 0.000 0.494 60 I N 0.768 121.324 120.570 -0.022 0.000 2.226 60 I HA -0.288 3.883 4.170 0.002 0.000 0.245 60 I C 1.985 178.075 176.117 -0.045 0.000 1.100 60 I CA 1.192 62.472 61.300 -0.033 0.000 1.374 60 I CB -0.127 37.848 38.000 -0.042 0.000 1.057 60 I HN 0.186 nan 8.210 nan 0.000 0.413 61 L N 0.203 121.363 121.223 -0.104 0.000 2.109 61 L HA -0.030 4.311 4.340 0.002 0.000 0.207 61 L C 2.675 179.601 176.870 0.094 0.000 1.086 61 L CA 1.256 56.022 54.840 -0.124 0.000 0.760 61 L CB -0.987 40.816 42.059 -0.427 0.000 0.910 61 L HN 0.270 nan 8.230 nan 0.000 0.437 62 G N -1.123 107.685 108.800 0.014 0.000 2.432 62 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 62 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 62 G C 1.557 176.479 174.900 0.037 0.000 1.135 62 G CA 0.219 45.338 45.100 0.032 0.000 0.767 62 G HN 0.269 nan 8.290 nan 0.000 0.550 63 Q N -0.310 119.506 119.800 0.027 0.000 2.016 63 Q HA 0.094 4.436 4.340 0.002 0.000 0.200 63 Q C 2.759 178.769 176.000 0.016 0.000 0.978 63 Q CA 0.726 56.538 55.803 0.016 0.000 0.833 63 Q CB -0.246 28.495 28.738 0.006 0.000 0.895 63 Q HN 0.463 nan 8.270 nan 0.000 0.427 64 L N 0.930 122.182 121.223 0.047 0.000 2.201 64 L HA -0.188 4.153 4.340 0.002 0.000 0.212 64 L C 2.659 179.529 176.870 0.001 0.000 1.105 64 L CA 0.840 55.704 54.840 0.039 0.000 0.775 64 L CB -0.463 41.699 42.059 0.171 0.000 0.913 64 L HN 0.362 nan 8.230 nan 0.000 0.440 65 Q N 0.899 120.737 119.800 0.063 0.000 2.124 65 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 65 Q C -0.591 175.342 176.000 -0.111 0.000 0.977 65 Q CA 1.525 57.284 55.803 -0.074 0.000 0.850 65 Q CB -0.626 28.139 28.738 0.044 0.000 0.901 65 Q HN 0.352 nan 8.270 nan 0.000 0.429 66 P HA 0.021 nan 4.420 nan 0.000 0.229 66 P C 0.431 177.692 177.300 -0.065 0.000 1.160 66 P CA 0.980 64.046 63.100 -0.056 0.000 0.777 66 P CB 0.144 31.827 31.700 -0.029 0.000 0.814 67 S N -1.187 114.468 115.700 -0.075 0.000 2.634 67 S HA 0.159 4.630 4.470 0.002 0.000 0.221 67 S C 1.508 176.046 174.600 -0.104 0.000 0.952 67 S CA -0.043 58.115 58.200 -0.071 0.000 0.930 67 S CB -0.686 62.480 63.200 -0.057 0.000 0.780 67 S HN 0.118 nan 8.310 nan 0.000 0.498 68 L N 1.077 122.204 121.223 -0.160 0.000 2.044 68 L HA -0.137 4.204 4.340 0.002 0.000 0.205 68 L C 2.819 179.604 176.870 -0.141 0.000 1.075 68 L CA 1.433 56.141 54.840 -0.220 0.000 0.747 68 L CB -0.320 41.509 42.059 -0.383 0.000 0.903 68 L HN 0.337 nan 8.230 nan 0.000 0.435 69 Q N -0.222 119.512 119.800 -0.110 0.000 2.124 69 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 69 Q C 1.706 177.677 176.000 -0.048 0.000 0.977 69 Q CA 2.230 57.988 55.803 -0.074 0.000 0.850 69 Q CB -0.075 28.627 28.738 -0.061 0.000 0.901 69 Q HN 0.487 nan 8.270 nan 0.000 0.429 70 T N -3.279 111.251 114.554 -0.040 0.000 3.092 70 T HA 0.410 4.761 4.350 0.002 0.000 0.258 70 T C 0.630 175.323 174.700 -0.011 0.000 1.031 70 T CA -0.092 61.996 62.100 -0.021 0.000 0.925 70 T CB 0.240 69.101 68.868 -0.012 0.000 1.036 70 T HN 0.257 nan 8.240 nan 0.000 0.544 71 G N 1.771 110.557 108.800 -0.024 0.000 2.467 71 G HA2 0.457 4.418 3.960 0.002 0.000 0.257 71 G HA3 0.457 4.418 3.960 0.002 0.000 0.257 71 G C 0.278 175.188 174.900 0.017 0.000 1.227 71 G CA -0.180 44.916 45.100 -0.006 0.000 0.835 71 G HN 0.581 nan 8.290 nan 0.000 0.556 72 S N 0.966 116.697 115.700 0.050 0.000 2.612 72 S HA 0.085 4.556 4.470 0.002 0.000 0.253 72 S C 1.172 175.818 174.600 0.077 0.000 1.346 72 S CA -0.050 58.190 58.200 0.067 0.000 0.976 72 S CB 0.918 64.176 63.200 0.096 0.000 0.949 72 S HN 0.602 nan 8.310 nan 0.000 0.584 73 E N 0.701 120.952 120.200 0.085 0.000 2.051 73 E HA -0.145 4.206 4.350 0.002 0.000 0.192 73 E C 2.070 178.771 176.600 0.168 0.000 0.991 73 E CA 1.189 57.646 56.400 0.094 0.000 0.799 73 E CB -0.608 29.134 29.700 0.069 0.000 0.748 73 E HN 0.760 nan 8.360 nan 0.000 0.449 74 E N 0.353 120.694 120.200 0.236 0.000 2.113 74 E HA -0.262 4.089 4.350 0.002 0.000 0.210 74 E C 2.247 179.043 176.600 0.326 0.000 1.040 74 E CA 1.479 58.117 56.400 0.395 0.000 0.847 74 E CB -0.263 29.653 29.700 0.359 0.000 0.755 74 E HN 0.082 nan 8.360 nan 0.000 0.459 75 L N 0.872 122.200 121.223 0.175 0.000 1.994 75 L HA -0.193 4.148 4.340 0.002 0.000 0.208 75 L C 2.493 179.412 176.870 0.081 0.000 1.071 75 L CA 1.635 56.492 54.840 0.029 0.000 0.745 75 L CB -0.183 41.850 42.059 -0.044 0.000 0.892 75 L HN 0.001 nan 8.230 nan 0.000 0.431 76 R N -0.973 119.576 120.500 0.082 0.000 2.096 76 R HA -0.169 4.172 4.340 0.002 0.000 0.240 76 R C 2.245 178.649 176.300 0.172 0.000 1.139 76 R CA 1.757 57.909 56.100 0.086 0.000 0.952 76 R CB -0.694 29.636 30.300 0.049 0.000 0.854 76 R HN 0.420 nan 8.270 nan 0.000 0.436 77 S N 1.518 117.339 115.700 0.202 0.000 2.363 77 S HA -0.178 4.293 4.470 0.002 0.000 0.218 77 S C 1.886 176.707 174.600 0.369 0.000 1.035 77 S CA 1.274 59.616 58.200 0.236 0.000 1.043 77 S CB -0.560 62.769 63.200 0.215 0.000 0.986 77 S HN 0.204 nan 8.310 nan 0.000 0.423 78 L N 0.800 122.334 121.223 0.518 0.000 2.085 78 L HA -0.227 4.114 4.340 0.002 0.000 0.218 78 L C 2.039 179.041 176.870 0.219 0.000 1.080 78 L CA 1.983 57.040 54.840 0.361 0.000 0.776 78 L CB -0.998 41.110 42.059 0.082 0.000 0.891 78 L HN 0.434 nan 8.230 nan 0.000 0.437 79 Y N -0.273 120.059 120.300 0.054 0.000 2.314 79 Y HA -0.176 4.375 4.550 0.002 0.000 0.293 79 Y C 2.376 178.300 175.900 0.041 0.000 1.129 79 Y CA 1.728 59.833 58.100 0.008 0.000 1.201 79 Y CB -0.116 38.327 38.460 -0.029 0.000 0.999 79 Y HN 0.366 nan 8.280 nan 0.000 0.541 80 N N -0.590 118.251 118.700 0.235 0.000 2.092 80 N HA -0.168 4.573 4.740 0.002 0.000 0.189 80 N C 2.144 177.702 175.510 0.079 0.000 1.040 80 N CA 2.120 55.273 53.050 0.173 0.000 0.845 80 N CB -1.107 37.496 38.487 0.193 0.000 1.017 80 N HN 0.503 nan 8.380 nan 0.000 0.426 81 T N 0.672 115.306 114.554 0.132 0.000 2.665 81 T HA -0.095 4.256 4.350 0.002 0.000 0.268 81 T C 2.052 176.805 174.700 0.088 0.000 1.035 81 T CA 1.063 63.200 62.100 0.062 0.000 1.151 81 T CB -0.538 68.511 68.868 0.301 0.000 0.862 81 T HN 0.173 nan 8.240 nan 0.000 0.438 82 I N 1.628 122.222 120.570 0.041 0.000 2.454 82 I HA -0.072 4.099 4.170 0.002 0.000 0.254 82 I C 3.115 179.157 176.117 -0.124 0.000 1.156 82 I CA 0.908 62.176 61.300 -0.054 0.000 1.433 82 I CB -0.587 37.343 38.000 -0.116 0.000 1.082 82 I HN 0.423 nan 8.210 nan 0.000 0.432 83 A N 0.504 123.208 122.820 -0.195 0.000 1.877 83 A HA -0.145 4.176 4.320 0.002 0.000 0.216 83 A C 2.433 180.019 177.584 0.005 0.000 1.186 83 A CA 1.734 53.673 52.037 -0.164 0.000 0.620 83 A CB -0.893 18.023 19.000 -0.139 0.000 0.822 83 A HN 0.207 nan 8.150 nan 0.000 0.443 84 V N -0.279 119.621 119.914 -0.023 0.000 2.216 84 V HA -0.278 3.843 4.120 0.002 0.000 0.243 84 V C 2.473 178.681 176.094 0.190 0.000 1.044 84 V CA 2.042 64.328 62.300 -0.023 0.000 0.995 84 V CB -0.963 30.579 31.823 -0.468 0.000 0.633 84 V HN 0.558 nan 8.190 nan 0.000 0.446 85 L N -1.008 120.454 121.223 0.398 0.000 2.113 85 L HA -0.339 4.002 4.340 0.002 0.000 0.221 85 L C 2.379 179.075 176.870 -0.289 0.000 1.084 85 L CA 2.693 57.493 54.840 -0.067 0.000 0.787 85 L CB -0.664 41.226 42.059 -0.282 0.000 0.893 85 L HN 0.558 nan 8.230 nan 0.000 0.440 86 Y N -1.290 118.880 120.300 -0.216 0.000 2.200 86 Y HA -0.286 4.265 4.550 0.001 0.000 0.290 86 Y C 2.525 178.390 175.900 -0.059 0.000 1.137 86 Y CA 1.775 59.786 58.100 -0.149 0.000 1.163 86 Y CB -0.437 37.965 38.460 -0.096 0.000 0.988 86 Y HN 0.198 nan 8.280 nan 0.000 0.518 87 C N -0.757 118.591 119.300 0.080 0.000 2.446 87 C HA -0.138 4.323 4.460 0.002 0.000 0.277 87 C C 2.742 177.711 174.990 -0.035 0.000 1.275 87 C CA 1.104 60.133 59.018 0.019 0.000 1.727 87 C CB -1.136 26.665 27.740 0.101 0.000 2.010 87 C HN 0.526 nan 8.230 nan 0.000 0.486 88 V N 0.121 120.044 119.914 0.015 0.000 2.282 88 V HA -0.318 3.803 4.120 0.002 0.000 0.249 88 V C 2.132 178.250 176.094 0.041 0.000 1.057 88 V CA 2.382 64.711 62.300 0.048 0.000 1.032 88 V CB -1.122 30.769 31.823 0.114 0.000 0.645 88 V HN 0.673 nan 8.190 nan 0.000 0.447 89 H N -0.710 118.297 119.070 -0.104 0.000 2.353 89 H HA -0.132 4.425 4.556 0.002 0.000 0.300 89 H C 2.260 177.470 175.328 -0.197 0.000 1.090 89 H CA 1.158 57.116 56.048 -0.150 0.000 1.327 89 H CB 0.143 29.801 29.762 -0.173 0.000 1.383 89 H HN 0.374 nan 8.280 nan 0.000 0.508 90 Q N 0.513 120.204 119.800 -0.183 0.000 2.482 90 Q HA -0.019 4.322 4.340 0.002 0.000 0.209 90 Q C 0.506 176.451 176.000 -0.091 0.000 0.961 90 Q CA 0.305 55.987 55.803 -0.201 0.000 0.945 90 Q CB 0.290 28.820 28.738 -0.346 0.000 1.012 90 Q HN 0.433 nan 8.270 nan 0.000 0.515 91 R N -1.052 119.419 120.500 -0.047 0.000 3.977 91 R HA -0.191 4.150 4.340 0.002 0.000 0.428 91 R C 0.005 176.301 176.300 -0.007 0.000 1.079 91 R CA 0.678 56.771 56.100 -0.011 0.000 1.269 91 R CB -2.313 27.982 30.300 -0.010 0.000 1.856 91 R HN 0.245 nan 8.270 nan 0.000 0.551 92 I N 1.661 122.218 120.570 -0.023 0.000 2.880 92 I HA -0.113 4.058 4.170 0.002 0.000 0.296 92 I C 0.766 176.896 176.117 0.021 0.000 1.220 92 I CA 0.906 62.206 61.300 0.001 0.000 1.435 92 I CB 0.169 38.177 38.000 0.013 0.000 1.339 92 I HN 0.070 nan 8.210 nan 0.000 0.583 93 D N 6.213 126.627 120.400 0.024 0.000 2.317 93 D HA 0.402 5.043 4.640 0.002 0.000 0.234 93 D C -0.717 175.601 176.300 0.031 0.000 1.112 93 D CA 0.055 54.072 54.000 0.028 0.000 0.840 93 D CB 1.577 42.391 40.800 0.023 0.000 1.078 93 D HN 0.303 nan 8.370 nan 0.000 0.486 94 V N 0.547 120.481 119.914 0.034 0.000 2.971 94 V HA 0.406 4.527 4.120 0.002 0.000 0.309 94 V C 0.571 176.681 176.094 0.027 0.000 1.130 94 V CA -0.922 61.397 62.300 0.033 0.000 0.964 94 V CB 2.549 34.396 31.823 0.041 0.000 1.029 94 V HN 0.369 nan 8.190 nan 0.000 0.427 95 K N 1.069 121.482 120.400 0.021 0.000 2.352 95 K HA 0.233 4.554 4.320 0.002 0.000 0.194 95 K C -0.119 176.485 176.600 0.007 0.000 1.038 95 K CA 1.168 57.462 56.287 0.011 0.000 1.023 95 K CB 0.340 32.843 32.500 0.006 0.000 0.840 95 K HN 1.073 nan 8.250 nan 0.000 0.519 96 D N -3.517 116.895 120.400 0.021 0.000 2.671 96 D HA 0.060 4.701 4.640 0.002 0.000 0.273 96 D C 0.360 176.699 176.300 0.064 0.000 1.264 96 D CA -0.666 53.349 54.000 0.024 0.000 0.788 96 D CB 0.845 41.642 40.800 -0.004 0.000 1.324 96 D HN -0.221 nan 8.370 nan 0.000 0.424 97 T N -0.285 114.327 114.554 0.097 0.000 2.635 97 T HA -0.185 4.166 4.350 0.002 0.000 0.267 97 T C 1.440 176.184 174.700 0.073 0.000 1.040 97 T CA 1.447 63.620 62.100 0.121 0.000 1.156 97 T CB -0.301 68.649 68.868 0.136 0.000 0.863 97 T HN 0.401 nan 8.240 nan 0.000 0.430 98 K N 0.794 121.222 120.400 0.048 0.000 2.152 98 K HA -0.104 4.218 4.320 0.002 0.000 0.206 98 K C 2.430 179.053 176.600 0.039 0.000 1.048 98 K CA 0.995 57.305 56.287 0.039 0.000 0.933 98 K CB -0.139 32.374 32.500 0.022 0.000 0.721 98 K HN 0.479 nan 8.250 nan 0.000 0.447 99 E N 0.559 120.782 120.200 0.037 0.000 2.047 99 E HA -0.148 4.203 4.350 0.002 0.000 0.191 99 E C 2.057 178.685 176.600 0.048 0.000 0.987 99 E CA 0.816 57.238 56.400 0.037 0.000 0.799 99 E CB 0.000 29.720 29.700 0.032 0.000 0.752 99 E HN 0.281 nan 8.360 nan 0.000 0.449 100 A N 1.307 124.159 122.820 0.053 0.000 1.892 100 A HA -0.215 4.106 4.320 0.002 0.000 0.218 100 A C 2.196 179.815 177.584 0.058 0.000 1.188 100 A CA 1.452 53.526 52.037 0.062 0.000 0.631 100 A CB -0.866 18.163 19.000 0.048 0.000 0.822 100 A HN 0.237 nan 8.150 nan 0.000 0.447 101 L N -0.389 120.869 121.223 0.059 0.000 2.191 101 L HA -0.174 4.167 4.340 0.002 0.000 0.212 101 L C 2.405 179.307 176.870 0.054 0.000 1.103 101 L CA 1.553 56.434 54.840 0.069 0.000 0.769 101 L CB -0.605 41.509 42.059 0.091 0.000 0.908 101 L HN 0.551 nan 8.230 nan 0.000 0.438 102 D N 0.419 120.847 120.400 0.046 0.000 2.123 102 D HA -0.166 4.475 4.640 0.002 0.000 0.200 102 D C 1.919 178.245 176.300 0.042 0.000 0.976 102 D CA 0.913 54.936 54.000 0.038 0.000 0.831 102 D CB 0.310 41.130 40.800 0.033 0.000 0.974 102 D HN 0.181 nan 8.370 nan 0.000 0.469 103 K N 1.119 121.552 120.400 0.055 0.000 2.009 103 K HA -0.151 4.170 4.320 0.002 0.000 0.210 103 K C 2.488 179.125 176.600 0.063 0.000 1.049 103 K CA 1.127 57.460 56.287 0.076 0.000 0.929 103 K CB -0.856 31.711 32.500 0.113 0.000 0.714 103 K HN 0.492 nan 8.250 nan 0.000 0.440 104 I N -1.412 119.173 120.570 0.024 0.000 2.676 104 I HA -0.095 4.076 4.170 0.002 0.000 0.259 104 I C 2.273 178.368 176.117 -0.036 0.000 1.194 104 I CA 1.748 62.999 61.300 -0.081 0.000 1.473 104 I CB -0.593 37.303 38.000 -0.173 0.000 1.096 104 I HN 0.062 nan 8.210 nan 0.000 0.443 105 E N 1.733 121.941 120.200 0.013 0.000 2.170 105 E HA -0.002 4.349 4.350 0.002 0.000 0.191 105 E C 2.131 178.741 176.600 0.016 0.000 0.981 105 E CA 1.084 57.498 56.400 0.022 0.000 0.830 105 E CB -1.012 28.706 29.700 0.031 0.000 0.775 105 E HN 0.777 nan 8.360 nan 0.000 0.470 106 E N 0.017 120.231 120.200 0.022 0.000 2.418 106 E HA 0.167 4.518 4.350 0.002 0.000 0.197 106 E C 1.961 178.576 176.600 0.025 0.000 1.026 106 E CA 1.495 57.910 56.400 0.024 0.000 0.862 106 E CB -0.801 28.917 29.700 0.030 0.000 0.799 106 E HN 0.811 nan 8.360 nan 0.000 0.518 107 E N 0.444 120.658 120.200 0.023 0.000 2.057 107 E HA -0.067 4.284 4.350 0.002 0.000 0.191 107 E C 2.094 178.700 176.600 0.010 0.000 0.959 107 E CA 0.776 57.190 56.400 0.023 0.000 0.828 107 E CB -0.693 29.027 29.700 0.033 0.000 0.800 107 E HN 0.611 nan 8.360 nan 0.000 0.460 108 Q N -0.139 119.659 119.800 -0.004 0.000 2.156 108 Q HA -0.116 4.225 4.340 0.002 0.000 0.211 108 Q C 1.190 177.192 176.000 0.004 0.000 0.995 108 Q CA 1.782 57.583 55.803 -0.004 0.000 0.877 108 Q CB -0.359 28.377 28.738 -0.004 0.000 0.920 108 Q HN 0.672 nan 8.270 nan 0.000 0.416 109 N N 0.000 118.704 118.700 0.007 0.000 1.763 109 N HA 0.000 4.741 4.740 0.002 0.000 0.220 109 N CA 0.000 53.054 53.050 0.007 0.000 0.885 109 N CB 0.000 38.489 38.487 0.004 0.000 1.341 109 N HN 0.000 nan 8.380 nan 0.000 0.667