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 1jqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ISEFGSEPID PSKLEFARAL YDFVPENPEM EVALKKGDLM AILSKKDPLG DATA SEQUENCE RDSDWWKVRT KNGNIGYIPY NYIEIIKRR 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.096 176.117 -0.035 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 1 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 2 S N 0.452 116.127 115.700 -0.041 0.000 2.430 2 S HA 0.634 5.103 4.470 -0.002 0.000 0.246 2 S C 0.901 175.406 174.600 -0.159 0.000 1.155 2 S CA 0.240 58.396 58.200 -0.072 0.000 1.054 2 S CB 0.102 63.281 63.200 -0.034 0.000 1.154 2 S HN 0.792 nan 8.310 nan 0.000 0.482 3 E N -0.641 119.376 120.200 -0.305 0.000 2.276 3 E HA 0.145 4.494 4.350 -0.002 0.000 0.193 3 E C -0.399 175.743 176.600 -0.762 0.000 0.983 3 E CA 0.519 56.554 56.400 -0.608 0.000 0.861 3 E CB 0.113 29.265 29.700 -0.914 0.000 0.817 3 E HN 0.580 nan 8.360 nan 0.000 0.485 4 F N -0.164 119.774 119.950 -0.019 0.000 2.850 4 F HA 0.422 4.948 4.527 -0.002 0.000 0.329 4 F C 0.902 176.688 175.800 -0.023 0.000 1.182 4 F CA 0.145 58.130 58.000 -0.026 0.000 1.270 4 F CB 0.972 39.953 39.000 -0.032 0.000 0.979 4 F HN 0.002 nan 8.300 nan 0.000 0.506 5 G N 0.205 109.045 108.800 0.066 0.000 2.472 5 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.205 5 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.205 5 G C 0.475 175.394 174.900 0.031 0.000 1.270 5 G CA -0.085 45.042 45.100 0.046 0.000 0.974 5 G HN 0.072 nan 8.290 nan 0.000 0.542 6 S N -0.019 115.697 115.700 0.026 0.000 2.741 6 S HA 0.556 5.025 4.470 -0.002 0.000 0.245 6 S C 1.027 175.639 174.600 0.020 0.000 1.083 6 S CA 1.625 59.836 58.200 0.018 0.000 0.873 6 S CB 0.290 63.496 63.200 0.009 0.000 0.814 6 S HN 1.588 nan 8.310 nan 0.000 0.476 7 E N 2.919 123.130 120.200 0.019 0.000 2.354 7 E HA 0.501 4.850 4.350 -0.002 0.000 0.269 7 E C -2.696 173.915 176.600 0.018 0.000 1.036 7 E CA -1.926 54.482 56.400 0.014 0.000 0.876 7 E CB -1.109 28.595 29.700 0.008 0.000 1.009 7 E HN 0.142 nan 8.360 nan 0.000 0.416 8 P HA 0.169 nan 4.420 nan 0.000 0.267 8 P C -0.530 176.773 177.300 0.005 0.000 1.201 8 P CA -0.006 63.102 63.100 0.013 0.000 0.775 8 P CB 0.359 32.064 31.700 0.008 0.000 0.854 9 I N 0.959 121.529 120.570 -0.000 0.000 2.498 9 I HA 0.245 4.414 4.170 -0.002 0.000 0.301 9 I C 0.311 176.412 176.117 -0.028 0.000 0.984 9 I CA -0.602 60.685 61.300 -0.022 0.000 1.204 9 I CB 1.384 39.357 38.000 -0.044 0.000 1.362 9 I HN 0.278 nan 8.210 nan 0.000 0.471 10 D N 6.170 126.547 120.400 -0.037 0.000 2.359 10 D HA 0.284 4.923 4.640 -0.002 0.000 0.230 10 D C -1.862 174.413 176.300 -0.042 0.000 1.118 10 D CA -1.963 52.018 54.000 -0.032 0.000 0.844 10 D CB 1.574 42.356 40.800 -0.030 0.000 1.059 10 D HN 0.124 nan 8.370 nan 0.000 0.493 11 P HA -0.151 nan 4.420 nan 0.000 0.216 11 P C 0.606 177.896 177.300 -0.016 0.000 1.157 11 P CA 0.839 63.924 63.100 -0.025 0.000 0.880 11 P CB 0.166 31.862 31.700 -0.006 0.000 0.791 12 S N -1.200 114.494 115.700 -0.011 0.000 3.544 12 S HA 0.090 4.559 4.470 -0.002 0.000 0.227 12 S C 0.974 175.562 174.600 -0.021 0.000 1.387 12 S CA 0.023 58.220 58.200 -0.005 0.000 1.182 12 S CB -1.325 61.873 63.200 -0.003 0.000 1.243 12 S HN 0.054 nan 8.310 nan 0.000 0.467 13 K N 0.860 121.236 120.400 -0.039 0.000 2.604 13 K HA 0.227 4.546 4.320 -0.002 0.000 0.201 13 K C -0.385 176.154 176.600 -0.102 0.000 1.733 13 K CA -0.149 56.099 56.287 -0.064 0.000 1.115 13 K CB 0.140 32.599 32.500 -0.068 0.000 1.532 13 K HN 0.379 nan 8.250 nan 0.000 0.595 14 L N 3.251 124.405 121.223 -0.115 0.000 2.410 14 L HA 0.172 4.511 4.340 -0.002 0.000 0.273 14 L C -0.259 176.490 176.870 -0.201 0.000 1.152 14 L CA 0.439 55.151 54.840 -0.212 0.000 0.855 14 L CB 0.706 42.623 42.059 -0.237 0.000 1.129 14 L HN 0.139 nan 8.230 nan 0.000 0.463 15 E N 2.736 122.763 120.200 -0.288 0.000 2.227 15 E HA 0.548 4.897 4.350 -0.002 0.000 0.268 15 E C -1.331 175.078 176.600 -0.317 0.000 0.907 15 E CA -0.655 55.642 56.400 -0.171 0.000 0.786 15 E CB 2.196 31.835 29.700 -0.101 0.000 1.191 15 E HN 0.224 nan 8.360 nan 0.000 0.411 16 F N 0.746 120.693 119.950 -0.005 0.000 2.556 16 F HA 0.719 5.245 4.527 -0.002 0.000 0.327 16 F C 0.213 176.034 175.800 0.034 0.000 1.059 16 F CA -0.643 57.362 58.000 0.008 0.000 0.953 16 F CB 1.885 40.884 39.000 -0.002 0.000 1.227 16 F HN 0.480 nan 8.300 nan 0.000 0.478 17 A N 1.815 124.773 122.820 0.229 0.000 2.527 17 A HA 0.842 5.161 4.320 -0.002 0.000 0.293 17 A C -1.392 176.258 177.584 0.110 0.000 1.117 17 A CA -0.860 51.268 52.037 0.152 0.000 0.723 17 A CB 2.066 21.156 19.000 0.150 0.000 1.313 17 A HN 0.766 nan 8.150 nan 0.000 0.411 18 R N 0.857 121.391 120.500 0.056 0.000 2.534 18 R HA 0.643 4.982 4.340 -0.002 0.000 0.301 18 R C -0.205 176.080 176.300 -0.024 0.000 0.961 18 R CA -0.334 55.777 56.100 0.019 0.000 0.871 18 R CB 1.699 31.997 30.300 -0.003 0.000 1.170 18 R HN 1.107 nan 8.270 nan 0.000 0.446 19 A N 4.296 127.105 122.820 -0.017 0.000 2.462 19 A HA 0.167 4.486 4.320 -0.002 0.000 0.243 19 A C 0.752 178.241 177.584 -0.158 0.000 1.076 19 A CA -0.131 51.878 52.037 -0.047 0.000 0.773 19 A CB 0.349 19.365 19.000 0.027 0.000 1.010 19 A HN 0.899 nan 8.150 nan 0.000 0.493 20 L N 0.622 121.633 121.223 -0.354 0.000 2.316 20 L HA 0.181 4.521 4.340 -0.002 0.000 0.207 20 L C -0.241 176.148 176.870 -0.802 0.000 1.070 20 L CA 0.586 54.995 54.840 -0.717 0.000 0.820 20 L CB -0.175 41.150 42.059 -1.223 0.000 0.992 20 L HN 0.801 nan 8.230 nan 0.000 0.466 21 Y N -2.021 118.261 120.300 -0.031 0.000 2.609 21 Y HA 0.382 4.932 4.550 -0.001 0.000 0.342 21 Y C -0.596 175.414 175.900 0.184 0.000 1.058 21 Y CA -1.869 56.231 58.100 0.001 0.000 1.055 21 Y CB 0.537 38.889 38.460 -0.180 0.000 1.292 21 Y HN -0.217 nan 8.280 nan 0.000 0.476 22 D N 1.188 121.790 120.400 0.338 0.000 2.399 22 D HA 0.205 4.844 4.640 -0.002 0.000 0.241 22 D C -1.251 175.339 176.300 0.484 0.000 1.133 22 D CA 0.540 54.722 54.000 0.303 0.000 0.890 22 D CB 0.663 41.575 40.800 0.187 0.000 1.201 22 D HN 0.405 nan 8.370 nan 0.000 0.432 23 F N 1.520 121.588 119.950 0.198 0.000 2.573 23 F HA 0.398 4.923 4.527 -0.002 0.000 0.316 23 F C -1.583 174.244 175.800 0.044 0.000 1.148 23 F CA -0.791 57.271 58.000 0.103 0.000 0.940 23 F CB 1.304 40.251 39.000 -0.088 0.000 1.214 23 F HN 0.058 nan 8.300 nan 0.000 0.448 24 V N 7.498 126.945 119.914 -0.778 0.000 2.384 24 V HA 0.417 4.536 4.120 -0.002 0.000 0.287 24 V C -2.131 173.344 176.094 -1.032 0.000 1.020 24 V CA -1.983 59.919 62.300 -0.662 0.000 0.850 24 V CB 1.502 33.154 31.823 -0.284 0.000 0.987 24 V HN 0.637 nan 8.190 nan 0.000 0.436 25 P HA 0.092 nan 4.420 nan 0.000 0.264 25 P C 0.529 177.710 177.300 -0.198 0.000 1.183 25 P CA 0.275 63.138 63.100 -0.394 0.000 0.763 25 P CB 0.643 32.289 31.700 -0.090 0.000 0.807 26 E N 1.281 121.446 120.200 -0.059 0.000 2.400 26 E HA -0.021 4.328 4.350 -0.002 0.000 0.195 26 E C 0.330 176.915 176.600 -0.026 0.000 1.012 26 E CA 0.352 56.738 56.400 -0.023 0.000 0.875 26 E CB 0.161 29.888 29.700 0.045 0.000 0.859 26 E HN 0.471 nan 8.360 nan 0.000 0.498 27 N N 0.787 119.473 118.700 -0.023 0.000 2.716 27 N HA 0.126 4.865 4.740 -0.002 0.000 0.253 27 N C -2.392 173.113 175.510 -0.008 0.000 1.170 27 N CA -1.789 51.238 53.050 -0.038 0.000 0.807 27 N CB 1.186 39.618 38.487 -0.092 0.000 1.183 27 N HN -0.253 nan 8.380 nan 0.000 0.524 28 P HA -0.126 nan 4.420 nan 0.000 0.223 28 P C 0.210 177.522 177.300 0.020 0.000 1.144 28 P CA 1.137 64.240 63.100 0.005 0.000 0.783 28 P CB 0.274 31.969 31.700 -0.008 0.000 0.771 29 E N -1.825 118.383 120.200 0.013 0.000 2.276 29 E HA 0.097 4.446 4.350 -0.002 0.000 0.193 29 E C 1.529 178.155 176.600 0.043 0.000 0.983 29 E CA 0.663 57.076 56.400 0.021 0.000 0.861 29 E CB -0.112 29.591 29.700 0.006 0.000 0.817 29 E HN 0.211 nan 8.360 nan 0.000 0.485 30 M N 0.486 120.112 119.600 0.043 0.000 2.514 30 M HA 0.205 4.684 4.480 -0.002 0.000 0.258 30 M C 0.263 176.677 176.300 0.191 0.000 1.159 30 M CA 0.690 56.048 55.300 0.097 0.000 1.116 30 M CB 0.222 32.816 32.600 -0.011 0.000 1.333 30 M HN -0.080 nan 8.290 nan 0.000 0.487 31 E N -0.129 120.167 120.200 0.161 0.000 2.249 31 E HA 0.586 4.935 4.350 -0.002 0.000 0.263 31 E C -0.963 175.778 176.600 0.235 0.000 0.950 31 E CA -0.698 55.866 56.400 0.274 0.000 0.827 31 E CB 2.831 32.762 29.700 0.384 0.000 1.220 31 E HN -0.165 nan 8.360 nan 0.000 0.411 32 V N 1.195 121.284 119.914 0.291 0.000 2.715 32 V HA 0.567 4.686 4.120 -0.002 0.000 0.310 32 V C 0.061 176.328 176.094 0.288 0.000 1.054 32 V CA -0.870 61.559 62.300 0.216 0.000 0.928 32 V CB 1.592 33.511 31.823 0.160 0.000 1.007 32 V HN 0.852 nan 8.190 nan 0.000 0.437 33 A N 4.372 127.295 122.820 0.173 0.000 2.327 33 A HA 0.793 5.112 4.320 -0.002 0.000 0.255 33 A C -0.577 177.136 177.584 0.216 0.000 1.099 33 A CA -0.013 52.113 52.037 0.147 0.000 0.801 33 A CB 0.292 19.326 19.000 0.056 0.000 1.062 33 A HN 0.777 nan 8.150 nan 0.000 0.496 34 L N 0.093 121.450 121.223 0.223 0.000 2.582 34 L HA 0.436 4.775 4.340 -0.002 0.000 0.257 34 L C -0.914 176.064 176.870 0.179 0.000 0.974 34 L CA -0.852 54.117 54.840 0.215 0.000 0.851 34 L CB 2.379 44.607 42.059 0.281 0.000 1.424 34 L HN 0.592 nan 8.230 nan 0.000 0.412 35 K N 1.921 122.402 120.400 0.134 0.000 2.378 35 K HA 0.332 4.651 4.320 -0.002 0.000 0.252 35 K C -0.932 175.723 176.600 0.092 0.000 0.931 35 K CA -0.890 55.462 56.287 0.109 0.000 0.794 35 K CB 2.448 34.993 32.500 0.076 0.000 1.181 35 K HN 0.440 nan 8.250 nan 0.000 0.425 36 K N 0.548 121.000 120.400 0.087 0.000 2.473 36 K HA -0.013 4.306 4.320 -0.002 0.000 0.277 36 K C 0.762 177.372 176.600 0.017 0.000 1.052 36 K CA 1.730 58.040 56.287 0.038 0.000 1.114 36 K CB -0.175 32.349 32.500 0.039 0.000 0.869 36 K HN 0.816 nan 8.250 nan 0.000 0.481 37 G N 3.306 112.102 108.800 -0.007 0.000 2.339 37 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.209 37 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.209 37 G C -0.448 174.459 174.900 0.012 0.000 1.015 37 G CA -0.050 45.048 45.100 -0.004 0.000 0.635 37 G HN 0.732 nan 8.290 nan 0.000 0.499 38 D N 1.401 121.819 120.400 0.030 0.000 2.629 38 D HA 0.366 5.005 4.640 -0.002 0.000 0.228 38 D C 1.105 177.435 176.300 0.049 0.000 1.127 38 D CA 0.568 54.594 54.000 0.045 0.000 0.855 38 D CB 0.483 41.322 40.800 0.064 0.000 1.180 38 D HN 0.461 nan 8.370 nan 0.000 0.484 39 L N 2.299 123.556 121.223 0.057 0.000 2.387 39 L HA 0.617 4.957 4.340 -0.002 0.000 0.266 39 L C 0.463 177.401 176.870 0.114 0.000 1.059 39 L CA -0.658 54.230 54.840 0.081 0.000 0.801 39 L CB 0.720 42.816 42.059 0.062 0.000 1.223 39 L HN 0.402 nan 8.230 nan 0.000 0.456 40 M N 0.682 120.382 119.600 0.168 0.000 2.833 40 M HA 0.776 5.255 4.480 -0.002 0.000 0.270 40 M C -1.979 174.439 176.300 0.195 0.000 1.209 40 M CA -0.820 54.573 55.300 0.156 0.000 0.826 40 M CB 2.242 34.905 32.600 0.105 0.000 1.657 40 M HN 0.459 nan 8.290 nan 0.000 0.492 41 A N 1.703 124.551 122.820 0.048 0.000 2.331 41 A HA 0.801 5.120 4.320 -0.002 0.000 0.320 41 A C -0.845 176.624 177.584 -0.191 0.000 1.138 41 A CA -0.735 51.153 52.037 -0.248 0.000 0.790 41 A CB 0.828 19.643 19.000 -0.307 0.000 1.206 41 A HN 0.816 nan 8.150 nan 0.000 0.470 42 I N 4.098 124.519 120.570 -0.247 0.000 2.363 42 I HA 0.035 4.204 4.170 -0.002 0.000 0.292 42 I C 0.468 176.464 176.117 -0.203 0.000 1.075 42 I CA -0.488 60.727 61.300 -0.143 0.000 1.333 42 I CB 0.847 38.780 38.000 -0.112 0.000 1.415 42 I HN 0.614 nan 8.210 nan 0.000 0.502 43 L N 4.314 125.457 121.223 -0.134 0.000 2.084 43 L HA 0.095 4.434 4.340 -0.002 0.000 0.202 43 L C 1.044 177.847 176.870 -0.112 0.000 1.074 43 L CA 1.331 56.100 54.840 -0.119 0.000 0.757 43 L CB -0.906 41.143 42.059 -0.017 0.000 0.918 43 L HN 0.681 nan 8.230 nan 0.000 0.444 44 S N -1.302 114.340 115.700 -0.097 0.000 2.570 44 S HA 0.389 4.858 4.470 -0.002 0.000 0.270 44 S C -0.226 174.304 174.600 -0.117 0.000 1.149 44 S CA -0.678 57.461 58.200 -0.101 0.000 0.837 44 S CB 1.694 64.884 63.200 -0.017 0.000 1.124 44 S HN 0.204 nan 8.310 nan 0.000 0.465 45 K N 1.170 121.433 120.400 -0.228 0.000 2.455 45 K HA 0.291 4.610 4.320 -0.002 0.000 0.206 45 K C -0.353 176.273 176.600 0.044 0.000 1.027 45 K CA -0.493 55.590 56.287 -0.340 0.000 1.113 45 K CB 0.349 32.352 32.500 -0.828 0.000 0.850 45 K HN 0.292 nan 8.250 nan 0.000 0.503 46 K N 2.036 122.506 120.400 0.117 0.000 2.156 46 K HA 0.127 4.446 4.320 -0.002 0.000 0.254 46 K C -0.154 176.596 176.600 0.251 0.000 0.950 46 K CA -0.616 55.759 56.287 0.146 0.000 0.849 46 K CB 1.352 33.903 32.500 0.084 0.000 1.100 46 K HN 0.111 nan 8.250 nan 0.000 0.434 47 D N 1.320 121.813 120.400 0.154 0.000 2.380 47 D HA 0.066 4.705 4.640 -0.002 0.000 0.254 47 D C -1.480 174.868 176.300 0.079 0.000 1.288 47 D CA -1.232 52.793 54.000 0.041 0.000 1.008 47 D CB -0.106 40.673 40.800 -0.035 0.000 1.099 47 D HN 0.172 nan 8.370 nan 0.000 0.537 48 P HA -0.077 nan 4.420 nan 0.000 0.226 48 P C 1.155 178.479 177.300 0.040 0.000 1.153 48 P CA 0.470 63.610 63.100 0.068 0.000 0.777 48 P CB 0.191 31.904 31.700 0.022 0.000 0.794 49 L N -1.133 120.099 121.223 0.015 0.000 2.591 49 L HA 0.317 4.656 4.340 -0.002 0.000 0.228 49 L C 1.836 178.720 176.870 0.024 0.000 1.133 49 L CA 1.144 55.991 54.840 0.013 0.000 0.880 49 L CB -1.109 40.949 42.059 -0.001 0.000 1.033 49 L HN 0.186 nan 8.230 nan 0.000 0.450 50 G N -0.856 107.968 108.800 0.040 0.000 2.213 50 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.236 50 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.236 50 G C 0.805 175.727 174.900 0.037 0.000 0.991 50 G CA 0.021 45.145 45.100 0.039 0.000 0.629 50 G HN 0.353 nan 8.290 nan 0.000 0.517 51 R N 0.785 121.307 120.500 0.036 0.000 2.726 51 R HA 0.418 4.757 4.340 -0.002 0.000 0.272 51 R C -0.258 176.076 176.300 0.056 0.000 1.097 51 R CA -0.361 55.761 56.100 0.036 0.000 1.198 51 R CB 0.393 30.712 30.300 0.030 0.000 1.114 51 R HN 0.195 nan 8.270 nan 0.000 0.550 52 D N 0.279 120.711 120.400 0.053 0.000 2.341 52 D HA 0.155 4.794 4.640 -0.002 0.000 0.245 52 D C -0.119 176.250 176.300 0.114 0.000 1.106 52 D CA 0.499 54.543 54.000 0.073 0.000 0.905 52 D CB 1.387 42.215 40.800 0.047 0.000 1.202 52 D HN 0.524 nan 8.370 nan 0.000 0.426 53 S N 0.315 116.129 115.700 0.190 0.000 2.596 53 S HA 0.243 4.713 4.470 -0.002 0.000 0.270 53 S C -0.215 174.559 174.600 0.291 0.000 1.155 53 S CA -0.810 57.531 58.200 0.235 0.000 0.827 53 S CB 1.757 65.115 63.200 0.262 0.000 1.130 53 S HN 0.205 nan 8.310 nan 0.000 0.467 54 D N -0.182 120.341 120.400 0.204 0.000 2.340 54 D HA 0.141 4.780 4.640 -0.002 0.000 0.220 54 D C -0.918 175.308 176.300 -0.124 0.000 1.039 54 D CA 0.539 54.550 54.000 0.018 0.000 0.866 54 D CB 0.076 40.891 40.800 0.025 0.000 0.913 54 D HN 0.536 nan 8.370 nan 0.000 0.523 55 W N 0.988 122.355 121.300 0.112 0.000 2.294 55 W HA 0.255 4.915 4.660 -0.001 0.000 0.314 55 W C -0.277 176.581 176.519 0.566 0.000 1.044 55 W CA -1.003 56.440 57.345 0.163 0.000 1.284 55 W CB 0.698 30.189 29.460 0.051 0.000 1.231 55 W HN -0.205 nan 8.180 nan 0.000 0.419 56 W N 2.917 124.477 121.300 0.433 0.000 2.512 56 W HA 0.435 5.095 4.660 -0.001 0.000 0.335 56 W C -0.007 176.605 176.519 0.157 0.000 1.088 56 W CA -2.413 55.116 57.345 0.307 0.000 1.236 56 W CB 0.783 30.326 29.460 0.138 0.000 1.307 56 W HN 0.105 nan 8.180 nan 0.000 0.567 57 K N 2.211 122.652 120.400 0.068 0.000 2.227 57 K HA 0.465 4.784 4.320 -0.002 0.000 0.280 57 K C -0.424 176.117 176.600 -0.097 0.000 1.041 57 K CA -0.263 55.790 56.287 -0.389 0.000 0.905 57 K CB 0.804 32.908 32.500 -0.661 0.000 1.068 57 K HN 0.365 nan 8.250 nan 0.000 0.470 58 V N 1.137 121.016 119.914 -0.057 0.000 3.126 58 V HA 0.713 4.832 4.120 -0.002 0.000 0.314 58 V C -1.317 174.780 176.094 0.005 0.000 1.138 58 V CA -1.160 61.141 62.300 0.001 0.000 1.034 58 V CB 1.897 33.755 31.823 0.059 0.000 1.075 58 V HN 0.761 nan 8.190 nan 0.000 0.442 59 R N 1.909 122.421 120.500 0.020 0.000 2.371 59 R HA 0.611 4.950 4.340 -0.002 0.000 0.312 59 R C 0.102 176.441 176.300 0.064 0.000 0.980 59 R CA 0.488 56.614 56.100 0.044 0.000 0.867 59 R CB 0.753 31.081 30.300 0.047 0.000 1.163 59 R HN 1.242 nan 8.270 nan 0.000 0.492 60 T N 0.187 114.784 114.554 0.070 0.000 2.754 60 T HA 0.202 4.551 4.350 -0.002 0.000 0.286 60 T C 1.012 175.760 174.700 0.079 0.000 0.997 60 T CA -0.524 61.623 62.100 0.079 0.000 0.982 60 T CB 0.859 69.775 68.868 0.079 0.000 1.027 60 T HN 0.591 nan 8.240 nan 0.000 0.529 61 K N 0.814 121.259 120.400 0.076 0.000 2.059 61 K HA -0.185 4.134 4.320 -0.002 0.000 0.212 61 K C 2.236 178.871 176.600 0.057 0.000 1.050 61 K CA 1.933 58.259 56.287 0.066 0.000 0.927 61 K CB -0.391 32.142 32.500 0.055 0.000 0.714 61 K HN 0.550 nan 8.250 nan 0.000 0.447 62 N N -0.327 118.406 118.700 0.055 0.000 2.223 62 N HA -0.123 4.616 4.740 -0.002 0.000 0.185 62 N C 1.454 176.992 175.510 0.048 0.000 1.016 62 N CA 1.633 54.712 53.050 0.048 0.000 0.863 62 N CB 0.065 38.580 38.487 0.047 0.000 0.983 62 N HN 0.509 nan 8.380 nan 0.000 0.429 63 G N 0.064 108.897 108.800 0.055 0.000 2.192 63 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.193 63 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.193 63 G C -0.156 174.775 174.900 0.051 0.000 0.999 63 G CA -0.466 44.667 45.100 0.055 0.000 0.659 63 G HN 0.236 nan 8.290 nan 0.000 0.503 64 N N 0.277 119.008 118.700 0.052 0.000 2.444 64 N HA 0.530 5.269 4.740 -0.002 0.000 0.255 64 N C 0.039 175.579 175.510 0.049 0.000 1.255 64 N CA 0.470 53.550 53.050 0.050 0.000 0.933 64 N CB 0.996 39.518 38.487 0.058 0.000 1.143 64 N HN 0.340 nan 8.380 nan 0.000 0.453 65 I N 0.060 120.654 120.570 0.039 0.000 2.512 65 I HA 0.520 4.689 4.170 -0.002 0.000 0.287 65 I C 0.404 176.525 176.117 0.008 0.000 1.069 65 I CA -0.551 60.760 61.300 0.018 0.000 1.056 65 I CB 1.981 39.987 38.000 0.010 0.000 1.229 65 I HN 0.566 nan 8.210 nan 0.000 0.429 66 G N 4.130 112.918 108.800 -0.021 0.000 2.430 66 G HA2 0.443 4.402 3.960 -0.002 0.000 0.300 66 G HA3 0.443 4.402 3.960 -0.002 0.000 0.300 66 G C -2.155 172.724 174.900 -0.035 0.000 1.330 66 G CA -0.566 44.535 45.100 0.002 0.000 0.813 66 G HN 0.283 nan 8.290 nan 0.000 0.487 67 Y N -0.444 119.967 120.300 0.185 0.000 2.320 67 Y HA 0.634 5.183 4.550 -0.002 0.000 0.324 67 Y C 0.709 176.825 175.900 0.360 0.000 1.190 67 Y CA -0.112 58.161 58.100 0.288 0.000 1.215 67 Y CB 1.673 40.308 38.460 0.293 0.000 1.221 67 Y HN 0.612 nan 8.280 nan 0.000 0.486 68 I N -0.105 120.718 120.570 0.423 0.000 2.802 68 I HA 0.606 4.775 4.170 -0.002 0.000 0.298 68 I C -3.225 172.632 176.117 -0.433 0.000 1.176 68 I CA -3.365 57.873 61.300 -0.103 0.000 1.025 68 I CB 1.857 39.728 38.000 -0.215 0.000 1.243 68 I HN 0.199 nan 8.210 nan 0.000 0.424 69 P HA 0.102 nan 4.420 nan 0.000 0.268 69 P C 0.036 176.887 177.300 -0.748 0.000 1.204 69 P CA 0.043 62.440 63.100 -1.172 0.000 0.768 69 P CB 0.151 31.157 31.700 -1.157 0.000 0.842 70 Y N 4.033 123.786 120.300 -0.911 0.000 2.274 70 Y HA -0.216 4.333 4.550 -0.001 0.000 0.290 70 Y C 1.520 177.052 175.900 -0.613 0.000 1.145 70 Y CA 1.487 58.905 58.100 -1.136 0.000 1.203 70 Y CB -1.017 36.416 38.460 -1.712 0.000 0.984 70 Y HN 0.283 nan 8.280 nan 0.000 0.533 71 N N -1.108 116.724 118.700 -1.446 0.000 2.521 71 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 71 N C 0.624 175.901 175.510 -0.389 0.000 1.146 71 N CA 0.643 53.094 53.050 -0.999 0.000 0.893 71 N CB -0.804 37.158 38.487 -0.875 0.000 0.975 71 N HN 0.530 nan 8.380 nan 0.000 0.451 72 Y N 1.276 121.297 120.300 -0.465 0.000 2.482 72 Y HA 0.357 4.906 4.550 -0.001 0.000 0.270 72 Y C 1.166 176.876 175.900 -0.317 0.000 1.152 72 Y CA -0.289 57.658 58.100 -0.254 0.000 1.292 72 Y CB 0.321 38.599 38.460 -0.303 0.000 1.070 72 Y HN 0.130 nan 8.280 nan 0.000 0.528 73 I N -2.628 117.825 120.570 -0.195 0.000 3.002 73 I HA 0.532 4.701 4.170 -0.002 0.000 0.310 73 I C -0.787 175.257 176.117 -0.122 0.000 1.087 73 I CA -1.121 60.095 61.300 -0.140 0.000 1.017 73 I CB 2.509 40.478 38.000 -0.053 0.000 1.226 73 I HN -0.183 nan 8.210 nan 0.000 0.443 74 E N 4.652 124.815 120.200 -0.061 0.000 2.191 74 E HA 0.457 4.806 4.350 -0.002 0.000 0.263 74 E C -1.361 175.271 176.600 0.054 0.000 0.881 74 E CA -0.786 55.601 56.400 -0.021 0.000 0.757 74 E CB 1.820 31.483 29.700 -0.062 0.000 1.147 74 E HN 0.687 nan 8.360 nan 0.000 0.414 75 I N 5.814 126.447 120.570 0.104 0.000 2.452 75 I HA 0.101 4.270 4.170 -0.002 0.000 0.287 75 I C 0.510 176.682 176.117 0.092 0.000 1.079 75 I CA -0.226 61.153 61.300 0.132 0.000 1.387 75 I CB 0.453 38.551 38.000 0.164 0.000 1.404 75 I HN 0.519 nan 8.210 nan 0.000 0.522 76 I N 7.764 128.395 120.570 0.101 0.000 2.598 76 I HA 0.031 4.200 4.170 -0.002 0.000 0.284 76 I C 0.740 176.898 176.117 0.068 0.000 1.140 76 I CA 0.150 61.495 61.300 0.075 0.000 1.420 76 I CB 0.058 38.107 38.000 0.082 0.000 1.387 76 I HN 0.562 nan 8.210 nan 0.000 0.553 77 K N 6.338 126.764 120.400 0.043 0.000 2.127 77 K HA 0.450 4.769 4.320 -0.002 0.000 0.240 77 K C 0.358 176.973 176.600 0.026 0.000 1.024 77 K CA -0.849 55.459 56.287 0.035 0.000 0.918 77 K CB 0.768 33.284 32.500 0.026 0.000 1.108 77 K HN 0.492 nan 8.250 nan 0.000 0.485 78 R N 0.810 121.322 120.500 0.021 0.000 2.919 78 R HA 0.051 4.390 4.340 -0.002 0.000 0.284 78 R C 0.932 177.235 176.300 0.004 0.000 1.104 78 R CA 0.170 56.278 56.100 0.013 0.000 1.207 78 R CB -0.117 30.190 30.300 0.012 0.000 1.162 78 R HN 0.707 nan 8.270 nan 0.000 0.561 79 R N 0.000 120.500 120.500 -0.000 0.000 2.786 79 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 79 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 79 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 79 R HN 0.000 nan 8.270 nan 0.000 0.535