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 1x1y_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.033 176.094 -0.102 0.000 1.182 3 V CA 0.000 62.229 62.300 -0.119 0.000 1.235 3 V CB 0.000 31.746 31.823 -0.129 0.000 1.184 4 I N 5.405 125.903 120.570 -0.121 0.000 2.411 4 I HA 0.503 4.674 4.170 0.001 0.000 0.284 4 I C -0.161 175.934 176.117 -0.036 0.000 1.012 4 I CA -0.243 61.015 61.300 -0.069 0.000 1.119 4 I CB 1.771 39.718 38.000 -0.088 0.000 1.261 4 I HN 0.820 nan 8.210 nan 0.000 0.448 5 N N 3.609 122.294 118.700 -0.026 0.000 2.475 5 N HA 0.047 4.787 4.740 0.001 0.000 0.272 5 N C -0.441 175.043 175.510 -0.044 0.000 1.482 5 N CA -0.398 52.655 53.050 0.004 0.000 0.863 5 N CB 0.442 38.880 38.487 -0.083 0.000 1.400 5 N HN 0.495 nan 8.380 nan 0.000 0.489 6 T N -3.185 111.348 114.554 -0.035 0.000 2.945 6 T HA 0.496 4.847 4.350 0.001 0.000 0.286 6 T C 0.978 175.660 174.700 -0.029 0.000 1.025 6 T CA -0.592 61.463 62.100 -0.075 0.000 1.039 6 T CB 0.766 69.638 68.868 0.006 0.000 1.068 6 T HN -0.144 nan 8.240 nan 0.000 0.497 7 F N 0.944 120.937 119.950 0.072 0.000 2.065 7 F HA -0.107 4.421 4.527 0.002 0.000 0.298 7 F C 2.390 178.231 175.800 0.069 0.000 1.112 7 F CA 1.745 59.788 58.000 0.073 0.000 1.212 7 F CB -0.597 38.439 39.000 0.060 0.000 0.975 7 F HN 0.606 nan 8.300 nan 0.000 0.476 8 D N -0.385 120.168 120.400 0.255 0.000 2.117 8 D HA -0.096 4.545 4.640 0.001 0.000 0.198 8 D C 2.516 178.897 176.300 0.135 0.000 0.982 8 D CA 1.455 55.553 54.000 0.162 0.000 0.828 8 D CB -0.868 40.004 40.800 0.119 0.000 0.967 8 D HN 0.361 nan 8.370 nan 0.000 0.464 9 G N 0.975 109.848 108.800 0.122 0.000 2.446 9 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 9 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 9 G C 1.877 176.867 174.900 0.151 0.000 1.168 9 G CA 0.731 45.903 45.100 0.119 0.000 0.771 9 G HN 0.222 nan 8.290 nan 0.000 0.551 10 V N 1.383 121.374 119.914 0.129 0.000 2.453 10 V HA -0.033 4.088 4.120 0.001 0.000 0.247 10 V C 3.280 179.453 176.094 0.132 0.000 1.048 10 V CA 1.788 64.158 62.300 0.117 0.000 1.049 10 V CB -0.680 31.183 31.823 0.067 0.000 0.672 10 V HN 0.476 nan 8.190 nan 0.000 0.457 11 A N 0.093 123.002 122.820 0.147 0.000 1.877 11 A HA -0.248 4.073 4.320 0.001 0.000 0.216 11 A C 1.996 179.643 177.584 0.105 0.000 1.186 11 A CA 2.079 54.200 52.037 0.140 0.000 0.620 11 A CB -0.618 18.476 19.000 0.155 0.000 0.822 11 A HN 0.515 nan 8.150 nan 0.000 0.443 12 D N -1.841 118.620 120.400 0.102 0.000 2.117 12 D HA -0.134 4.507 4.640 0.001 0.000 0.197 12 D C 1.675 177.990 176.300 0.025 0.000 0.987 12 D CA 1.330 55.358 54.000 0.047 0.000 0.829 12 D CB -0.422 40.413 40.800 0.058 0.000 0.961 12 D HN 0.589 nan 8.370 nan 0.000 0.460 13 Y N 1.140 121.449 120.300 0.014 0.000 2.145 13 Y HA -0.132 4.419 4.550 0.001 0.000 0.286 13 Y C 2.256 178.150 175.900 -0.010 0.000 1.145 13 Y CA 1.216 59.367 58.100 0.085 0.000 1.148 13 Y CB -0.278 38.265 38.460 0.138 0.000 0.981 13 Y HN -0.091 nan 8.280 nan 0.000 0.507 14 L N -0.240 121.063 121.223 0.134 0.000 2.046 14 L HA -0.301 4.040 4.340 0.001 0.000 0.208 14 L C 2.470 179.195 176.870 -0.241 0.000 1.077 14 L CA 1.741 56.566 54.840 -0.025 0.000 0.747 14 L CB -0.571 41.486 42.059 -0.003 0.000 0.896 14 L HN 0.306 nan 8.230 nan 0.000 0.432 15 Q N -1.057 118.647 119.800 -0.160 0.000 2.119 15 Q HA -0.154 4.187 4.340 0.001 0.000 0.201 15 Q C 2.090 177.831 176.000 -0.432 0.000 0.972 15 Q CA 1.923 57.592 55.803 -0.223 0.000 0.847 15 Q CB -0.090 28.588 28.738 -0.099 0.000 0.903 15 Q HN 0.515 nan 8.270 nan 0.000 0.433 16 T N -0.647 113.569 114.554 -0.564 0.000 2.937 16 T HA -0.047 4.304 4.350 0.001 0.000 0.260 16 T C 0.734 174.728 174.700 -1.176 0.000 1.051 16 T CA 0.939 62.495 62.100 -0.906 0.000 1.141 16 T CB -0.018 68.171 68.868 -1.132 0.000 0.879 16 T HN 0.283 nan 8.240 nan 0.000 0.459 17 Y N -0.503 119.459 120.300 -0.564 0.000 2.481 17 Y HA 0.366 4.917 4.550 0.001 0.000 0.247 17 Y C 0.552 176.223 175.900 -0.383 0.000 1.151 17 Y CA -1.181 56.613 58.100 -0.511 0.000 1.238 17 Y CB -0.549 37.561 38.460 -0.584 0.000 1.179 17 Y HN 0.364 nan 8.280 nan 0.000 0.524 18 H N 0.947 119.687 119.070 -0.550 0.000 2.713 18 H HA -0.199 4.358 4.556 0.001 0.000 0.311 18 H C -0.238 175.034 175.328 -0.093 0.000 1.175 18 H CA 0.779 56.346 56.048 -0.802 0.000 1.143 18 H CB -1.243 28.160 29.762 -0.599 0.000 1.434 18 H HN 0.471 nan 8.280 nan 0.000 0.418 19 K N -0.905 119.575 120.400 0.133 0.000 2.625 19 K HA 0.500 4.821 4.320 0.001 0.000 0.284 19 K C -1.136 175.622 176.600 0.263 0.000 0.984 19 K CA -1.065 55.370 56.287 0.246 0.000 0.865 19 K CB 1.533 34.176 32.500 0.239 0.000 1.468 19 K HN -0.005 nan 8.250 nan 0.000 0.407 20 L N 1.078 122.393 121.223 0.154 0.000 2.466 20 L HA 0.393 4.734 4.340 0.001 0.000 0.257 20 L C -2.032 174.874 176.870 0.059 0.000 1.189 20 L CA -1.996 52.866 54.840 0.037 0.000 0.813 20 L CB 0.465 42.455 42.059 -0.115 0.000 1.118 20 L HN 0.519 nan 8.230 nan 0.000 0.471 21 P HA 0.001 nan 4.420 nan 0.000 0.271 21 P C -0.298 176.949 177.300 -0.088 0.000 1.233 21 P CA -0.223 62.535 63.100 -0.569 0.000 0.789 21 P CB 0.436 31.832 31.700 -0.507 0.000 0.951 22 D N 0.352 120.678 120.400 -0.123 0.000 2.350 22 D HA -0.111 4.530 4.640 0.001 0.000 0.216 22 D C 0.951 177.211 176.300 -0.068 0.000 0.968 22 D CA 0.876 54.850 54.000 -0.043 0.000 0.894 22 D CB -0.456 40.318 40.800 -0.044 0.000 0.909 22 D HN 0.503 nan 8.370 nan 0.000 0.520 23 N N 0.035 118.642 118.700 -0.155 0.000 2.434 23 N HA -0.126 4.614 4.740 0.001 0.000 0.196 23 N C -0.360 174.899 175.510 -0.418 0.000 1.183 23 N CA 0.011 52.898 53.050 -0.271 0.000 0.849 23 N CB -0.084 38.198 38.487 -0.342 0.000 0.992 23 N HN 0.138 nan 8.380 nan 0.000 0.460 24 Y N 1.319 121.582 120.300 -0.063 0.000 2.409 24 Y HA 0.573 5.124 4.550 0.001 0.000 0.339 24 Y C 0.481 176.363 175.900 -0.030 0.000 1.033 24 Y CA -1.143 56.931 58.100 -0.044 0.000 1.094 24 Y CB 1.598 40.046 38.460 -0.020 0.000 1.210 24 Y HN -0.002 nan 8.280 nan 0.000 0.456 25 I N -0.891 119.746 120.570 0.113 0.000 2.827 25 I HA 0.622 4.793 4.170 0.001 0.000 0.298 25 I C -0.222 175.922 176.117 0.045 0.000 1.235 25 I CA -1.101 60.233 61.300 0.057 0.000 1.021 25 I CB 2.223 40.218 38.000 -0.008 0.000 1.259 25 I HN 0.579 nan 8.210 nan 0.000 0.427 26 T N 0.901 115.493 114.554 0.063 0.000 2.726 26 T HA 0.307 4.658 4.350 0.001 0.000 0.294 26 T C 0.809 175.538 174.700 0.048 0.000 1.013 26 T CA -0.218 61.923 62.100 0.069 0.000 0.996 26 T CB 1.039 69.960 68.868 0.088 0.000 1.016 26 T HN 0.832 nan 8.240 nan 0.000 0.529 27 K N 0.438 120.897 120.400 0.098 0.000 2.057 27 K HA -0.102 4.219 4.320 0.001 0.000 0.207 27 K C 2.852 179.609 176.600 0.261 0.000 1.049 27 K CA 1.575 57.992 56.287 0.216 0.000 0.931 27 K CB -0.359 32.331 32.500 0.316 0.000 0.714 27 K HN 0.764 nan 8.250 nan 0.000 0.440 28 S N 1.389 117.191 115.700 0.171 0.000 2.368 28 S HA -0.171 4.300 4.470 0.001 0.000 0.224 28 S C 1.873 176.551 174.600 0.130 0.000 1.029 28 S CA 1.068 59.353 58.200 0.143 0.000 0.988 28 S CB -0.322 62.938 63.200 0.100 0.000 0.838 28 S HN 0.291 nan 8.310 nan 0.000 0.462 29 E N 2.042 122.303 120.200 0.103 0.000 2.077 29 E HA -0.068 4.283 4.350 0.001 0.000 0.193 29 E C 2.473 179.128 176.600 0.092 0.000 0.989 29 E CA 1.076 57.524 56.400 0.080 0.000 0.800 29 E CB -0.472 29.263 29.700 0.057 0.000 0.746 29 E HN 0.709 nan 8.360 nan 0.000 0.452 30 A N 1.394 124.273 122.820 0.098 0.000 1.902 30 A HA -0.260 4.061 4.320 0.001 0.000 0.217 30 A C 2.091 179.851 177.584 0.294 0.000 1.181 30 A CA 1.455 53.562 52.037 0.116 0.000 0.623 30 A CB -0.483 18.463 19.000 -0.090 0.000 0.818 30 A HN 0.174 nan 8.150 nan 0.000 0.443 31 Q N -0.655 119.358 119.800 0.355 0.000 2.096 31 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 31 Q C 2.332 178.427 176.000 0.158 0.000 0.982 31 Q CA 1.499 57.462 55.803 0.268 0.000 0.850 31 Q CB -0.419 28.433 28.738 0.190 0.000 0.901 31 Q HN 0.691 nan 8.270 nan 0.000 0.422 32 A N 0.531 123.428 122.820 0.127 0.000 2.070 32 A HA -0.104 4.217 4.320 0.001 0.000 0.220 32 A C 1.781 179.414 177.584 0.081 0.000 1.159 32 A CA 0.932 53.021 52.037 0.086 0.000 0.656 32 A CB -0.347 18.695 19.000 0.071 0.000 0.800 32 A HN 0.301 nan 8.150 nan 0.000 0.453 33 L N -1.752 119.532 121.223 0.102 0.000 2.592 33 L HA 0.258 4.599 4.340 0.001 0.000 0.227 33 L C 1.528 178.458 176.870 0.100 0.000 1.127 33 L CA 0.536 55.428 54.840 0.086 0.000 0.884 33 L CB -0.043 42.061 42.059 0.074 0.000 1.065 33 L HN 0.543 nan 8.230 nan 0.000 0.457 34 G N -1.155 107.718 108.800 0.122 0.000 2.168 34 G HA2 -0.277 3.684 3.960 0.001 0.000 0.197 34 G HA3 -0.277 3.684 3.960 0.001 0.000 0.197 34 G C -0.214 174.783 174.900 0.162 0.000 0.997 34 G CA -0.475 44.691 45.100 0.109 0.000 0.658 34 G HN 0.269 nan 8.290 nan 0.000 0.513 35 W N 1.378 122.687 121.300 0.014 0.000 2.251 35 W HA 0.519 5.180 4.660 0.001 0.000 0.327 35 W C -0.228 176.304 176.519 0.022 0.000 1.361 35 W CA -0.329 57.025 57.345 0.014 0.000 1.234 35 W CB 0.914 30.382 29.460 0.013 0.000 1.212 35 W HN 0.331 nan 8.180 nan 0.000 0.557 36 V N 9.127 128.758 119.914 -0.472 0.000 2.398 36 V HA 0.286 4.406 4.120 0.001 0.000 0.282 36 V C 1.044 176.709 176.094 -0.714 0.000 1.014 36 V CA -0.245 61.719 62.300 -0.560 0.000 0.838 36 V CB 0.287 31.985 31.823 -0.209 0.000 1.018 36 V HN 0.892 nan 8.190 nan 0.000 0.432 37 A N 4.116 126.250 122.820 -1.144 0.000 1.896 37 A HA -0.230 4.091 4.320 0.001 0.000 0.220 37 A C 2.371 179.940 177.584 -0.025 0.000 1.206 37 A CA 2.841 54.543 52.037 -0.559 0.000 0.647 37 A CB -0.654 18.062 19.000 -0.473 0.000 0.828 37 A HN 1.216 nan 8.150 nan 0.000 0.455 38 S N -0.647 115.022 115.700 -0.051 0.000 2.469 38 S HA -0.137 4.334 4.470 0.001 0.000 0.238 38 S C 1.647 176.397 174.600 0.250 0.000 0.998 38 S CA 1.547 59.806 58.200 0.098 0.000 0.957 38 S CB -0.275 62.931 63.200 0.010 0.000 0.764 38 S HN 0.657 nan 8.310 nan 0.000 0.514 39 K N 0.600 121.074 120.400 0.123 0.000 2.211 39 K HA 0.222 4.543 4.320 0.001 0.000 0.201 39 K C 1.289 177.877 176.600 -0.020 0.000 1.052 39 K CA 0.437 56.782 56.287 0.096 0.000 0.973 39 K CB -0.373 32.133 32.500 0.010 0.000 0.766 39 K HN 0.517 nan 8.250 nan 0.000 0.466 40 G N 3.336 112.127 108.800 -0.015 0.000 2.221 40 G HA2 -0.232 3.729 3.960 0.001 0.000 0.265 40 G HA3 -0.232 3.729 3.960 0.001 0.000 0.265 40 G C 0.080 174.917 174.900 -0.106 0.000 1.041 40 G CA 0.582 45.505 45.100 -0.296 0.000 0.807 40 G HN 0.482 nan 8.290 nan 0.000 0.502 41 N N -0.251 118.513 118.700 0.107 0.000 2.251 41 N HA 0.198 4.939 4.740 0.001 0.000 0.217 41 N C 1.712 177.351 175.510 0.215 0.000 1.124 41 N CA 0.231 53.353 53.050 0.120 0.000 0.843 41 N CB 0.226 38.771 38.487 0.096 0.000 1.024 41 N HN 0.426 nan 8.380 nan 0.000 0.501 42 L N 1.357 122.748 121.223 0.281 0.000 1.990 42 L HA -0.046 4.295 4.340 0.001 0.000 0.213 42 L C 2.303 179.210 176.870 0.062 0.000 1.072 42 L CA 2.051 56.937 54.840 0.078 0.000 0.755 42 L CB -0.955 40.970 42.059 -0.224 0.000 0.889 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 A N -1.253 121.625 122.820 0.097 0.000 2.070 43 A HA -0.184 4.137 4.320 0.001 0.000 0.220 43 A C 1.886 179.475 177.584 0.010 0.000 1.159 43 A CA 1.750 53.806 52.037 0.032 0.000 0.656 43 A CB -0.679 18.307 19.000 -0.023 0.000 0.800 43 A HN 0.604 nan 8.150 nan 0.000 0.453 44 D N -0.390 120.027 120.400 0.027 0.000 2.183 44 D HA -0.068 4.573 4.640 0.001 0.000 0.205 44 D C 2.075 178.392 176.300 0.028 0.000 0.962 44 D CA 1.808 55.819 54.000 0.019 0.000 0.849 44 D CB -0.252 40.561 40.800 0.022 0.000 0.978 44 D HN 0.491 nan 8.370 nan 0.000 0.488 45 V N -1.985 117.960 119.914 0.051 0.000 3.506 45 V HA 0.509 4.630 4.120 0.001 0.000 0.263 45 V C 0.841 176.953 176.094 0.031 0.000 1.203 45 V CA 0.543 62.874 62.300 0.052 0.000 1.133 45 V CB -0.030 31.849 31.823 0.093 0.000 0.802 45 V HN 0.078 nan 8.190 nan 0.000 0.459 46 A N 0.685 123.513 122.820 0.012 0.000 3.300 46 A HA 0.718 5.039 4.320 0.001 0.000 0.300 46 A C -2.923 174.645 177.584 -0.027 0.000 1.099 46 A CA -1.152 50.877 52.037 -0.014 0.000 0.846 46 A CB 0.171 19.149 19.000 -0.036 0.000 1.255 46 A HN 0.339 nan 8.150 nan 0.000 0.519 47 P HA 0.233 nan 4.420 nan 0.000 0.263 47 P C 1.305 178.571 177.300 -0.057 0.000 1.175 47 P CA 2.354 65.431 63.100 -0.038 0.000 0.761 47 P CB 0.713 32.393 31.700 -0.035 0.000 0.794 48 G N 1.257 110.014 108.800 -0.072 0.000 2.189 48 G HA2 -0.240 3.721 3.960 0.001 0.000 0.267 48 G HA3 -0.240 3.721 3.960 0.001 0.000 0.267 48 G C 0.178 175.004 174.900 -0.124 0.000 0.975 48 G CA 0.101 45.143 45.100 -0.098 0.000 0.644 48 G HN 0.490 nan 8.290 nan 0.000 0.537 49 K N 0.519 120.858 120.400 -0.102 0.000 2.098 49 K HA 0.754 5.075 4.320 0.001 0.000 0.261 49 K C -0.086 176.435 176.600 -0.131 0.000 0.987 49 K CA -0.300 55.896 56.287 -0.152 0.000 0.916 49 K CB 1.681 34.104 32.500 -0.127 0.000 1.039 49 K HN 0.141 nan 8.250 nan 0.000 0.455 50 S N 0.981 116.521 115.700 -0.266 0.000 2.570 50 S HA 0.468 4.939 4.470 0.001 0.000 0.286 50 S C -0.160 174.332 174.600 -0.181 0.000 1.099 50 S CA -0.827 57.232 58.200 -0.234 0.000 0.913 50 S CB 1.253 64.291 63.200 -0.269 0.000 1.085 50 S HN 0.316 nan 8.310 nan 0.000 0.480 51 I N 2.558 122.978 120.570 -0.251 0.000 2.556 51 I HA 0.485 4.656 4.170 0.001 0.000 0.284 51 I C 0.933 177.137 176.117 0.146 0.000 1.114 51 I CA 0.768 61.973 61.300 -0.159 0.000 1.418 51 I CB -0.005 37.813 38.000 -0.304 0.000 1.394 51 I HN 0.838 nan 8.210 nan 0.000 0.552 52 G N 2.688 111.603 108.800 0.191 0.000 2.556 52 G HA2 0.497 4.458 3.960 0.001 0.000 0.294 52 G HA3 0.497 4.458 3.960 0.001 0.000 0.294 52 G C -0.015 174.976 174.900 0.151 0.000 1.516 52 G CA 0.138 45.351 45.100 0.188 0.000 0.824 52 G HN 0.948 nan 8.290 nan 0.000 0.535 53 G N -0.125 108.773 108.800 0.163 0.000 2.195 53 G HA2 -0.200 3.761 3.960 0.001 0.000 0.224 53 G HA3 -0.200 3.761 3.960 0.001 0.000 0.224 53 G C 0.014 174.997 174.900 0.139 0.000 0.990 53 G CA 0.415 45.636 45.100 0.202 0.000 0.639 53 G HN 0.810 nan 8.290 nan 0.000 0.514 54 D N 0.400 120.873 120.400 0.122 0.000 2.344 54 D HA 0.377 5.018 4.640 0.001 0.000 0.244 54 D C 1.197 177.547 176.300 0.084 0.000 1.134 54 D CA -0.083 53.978 54.000 0.102 0.000 0.930 54 D CB 0.987 41.859 40.800 0.119 0.000 1.175 54 D HN 0.285 nan 8.370 nan 0.000 0.437 55 I N 1.272 121.881 120.570 0.065 0.000 2.648 55 I HA -0.051 4.120 4.170 0.001 0.000 0.284 55 I C 0.200 176.386 176.117 0.114 0.000 1.153 55 I CA 0.118 61.451 61.300 0.055 0.000 1.426 55 I CB 0.260 38.271 38.000 0.018 0.000 1.381 55 I HN 0.164 nan 8.210 nan 0.000 0.571 56 F N 5.537 125.474 119.950 -0.022 0.000 2.402 56 F HA 0.282 4.810 4.527 0.001 0.000 0.355 56 F C 1.179 176.955 175.800 -0.040 0.000 1.123 56 F CA -0.255 57.726 58.000 -0.032 0.000 1.021 56 F CB 1.335 40.328 39.000 -0.011 0.000 1.160 56 F HN 0.438 nan 8.300 nan 0.000 0.451 57 S N 3.487 118.848 115.700 -0.565 0.000 2.419 57 S HA -0.193 4.278 4.470 0.001 0.000 0.233 57 S C 0.882 175.164 174.600 -0.531 0.000 1.016 57 S CA 1.256 59.190 58.200 -0.444 0.000 0.974 57 S CB -0.564 62.413 63.200 -0.372 0.000 0.786 57 S HN 0.833 nan 8.310 nan 0.000 0.492 58 N N 0.628 118.687 118.700 -1.070 0.000 2.735 58 N HA -0.207 4.534 4.740 0.001 0.000 0.248 58 N C 0.542 175.814 175.510 -0.397 0.000 1.083 58 N CA 0.546 53.197 53.050 -0.666 0.000 0.703 58 N CB -1.120 37.152 38.487 -0.359 0.000 1.005 58 N HN 0.455 nan 8.380 nan 0.000 0.550 59 R N 0.220 120.475 120.500 -0.408 0.000 2.103 59 R HA -0.119 4.222 4.340 0.001 0.000 0.242 59 R C 1.070 177.264 176.300 -0.177 0.000 1.142 59 R CA 1.784 57.735 56.100 -0.248 0.000 0.960 59 R CB -0.182 29.978 30.300 -0.233 0.000 0.858 59 R HN 0.557 nan 8.270 nan 0.000 0.439 60 E N -0.102 119.995 120.200 -0.170 0.000 2.476 60 E HA 0.062 4.413 4.350 0.001 0.000 0.191 60 E C 0.555 177.093 176.600 -0.103 0.000 1.064 60 E CA 0.287 56.624 56.400 -0.104 0.000 0.866 60 E CB 0.501 30.167 29.700 -0.056 0.000 0.952 60 E HN 0.528 nan 8.360 nan 0.000 0.492 61 G N 2.579 111.289 108.800 -0.149 0.000 2.283 61 G HA2 -0.357 3.604 3.960 0.001 0.000 0.280 61 G HA3 -0.357 3.604 3.960 0.001 0.000 0.280 61 G C 0.781 175.576 174.900 -0.174 0.000 1.029 61 G CA 0.867 45.876 45.100 -0.153 0.000 0.840 61 G HN 0.283 nan 8.290 nan 0.000 0.505 62 K N -1.231 119.040 120.400 -0.216 0.000 2.228 62 K HA 0.208 4.529 4.320 0.001 0.000 0.202 62 K C 1.341 177.662 176.600 -0.466 0.000 1.051 62 K CA 0.447 56.597 56.287 -0.227 0.000 0.960 62 K CB 0.127 32.578 32.500 -0.082 0.000 0.743 62 K HN 0.467 nan 8.250 nan 0.000 0.458 63 L N 1.577 122.376 121.223 -0.707 0.000 2.360 63 L HA 0.289 4.630 4.340 0.001 0.000 0.271 63 L C -2.334 174.214 176.870 -0.536 0.000 1.057 63 L CA -2.616 51.606 54.840 -1.030 0.000 0.803 63 L CB 0.726 41.678 42.059 -1.845 0.000 1.207 63 L HN -0.256 nan 8.230 nan 0.000 0.445 64 P HA -0.020 nan 4.420 nan 0.000 0.256 64 P C -0.288 177.146 177.300 0.222 0.000 1.173 64 P CA 0.189 63.332 63.100 0.072 0.000 0.768 64 P CB 0.271 32.113 31.700 0.237 0.000 0.758 65 G N 3.122 111.982 108.800 0.100 0.000 2.348 65 G HA2 0.592 4.553 3.960 0.001 0.000 0.312 65 G HA3 0.592 4.553 3.960 0.001 0.000 0.312 65 G C -1.015 173.930 174.900 0.076 0.000 1.126 65 G CA -0.361 44.809 45.100 0.116 0.000 0.865 65 G HN 0.440 nan 8.290 nan 0.000 0.474 66 K N 1.262 121.698 120.400 0.060 0.000 2.570 66 K HA 0.303 4.624 4.320 0.001 0.000 0.256 66 K C -0.389 176.204 176.600 -0.012 0.000 0.939 66 K CA -0.594 55.702 56.287 0.014 0.000 0.833 66 K CB 1.426 33.928 32.500 0.002 0.000 1.318 66 K HN 0.493 nan 8.250 nan 0.000 0.433 67 S N 1.345 117.035 115.700 -0.017 0.000 2.563 67 S HA 0.249 4.720 4.470 0.001 0.000 0.294 67 S C 1.175 175.748 174.600 -0.045 0.000 1.279 67 S CA 1.227 59.410 58.200 -0.027 0.000 1.069 67 S CB 0.680 63.867 63.200 -0.023 0.000 0.828 67 S HN 0.991 nan 8.310 nan 0.000 0.497 68 G N 2.663 111.429 108.800 -0.056 0.000 2.268 68 G HA2 -0.273 3.688 3.960 0.001 0.000 0.240 68 G HA3 -0.273 3.688 3.960 0.001 0.000 0.240 68 G C 0.173 174.998 174.900 -0.125 0.000 1.010 68 G CA 0.154 45.207 45.100 -0.078 0.000 0.618 68 G HN 0.762 nan 8.290 nan 0.000 0.516 69 R N 1.924 122.339 120.500 -0.141 0.000 2.298 69 R HA 0.532 4.873 4.340 0.001 0.000 0.310 69 R C 0.122 176.265 176.300 -0.262 0.000 1.068 69 R CA 0.634 56.581 56.100 -0.255 0.000 0.957 69 R CB 0.409 30.547 30.300 -0.270 0.000 1.003 69 R HN 0.370 nan 8.270 nan 0.000 0.454 70 T N 0.868 115.202 114.554 -0.366 0.000 2.856 70 T HA 0.466 4.817 4.350 0.001 0.000 0.283 70 T C -0.750 173.686 174.700 -0.440 0.000 1.008 70 T CA -0.779 61.162 62.100 -0.266 0.000 0.997 70 T CB 0.979 69.737 68.868 -0.184 0.000 0.992 70 T HN 0.552 nan 8.240 nan 0.000 0.454 71 W N 1.027 122.238 121.300 -0.149 0.000 2.578 71 W HA 0.753 5.414 4.660 0.002 0.000 0.346 71 W C 0.616 177.014 176.519 -0.202 0.000 1.075 71 W CA -0.954 56.290 57.345 -0.169 0.000 1.233 71 W CB 1.726 31.191 29.460 0.007 0.000 1.358 71 W HN 0.569 nan 8.180 nan 0.000 0.574 72 R N 0.974 121.363 120.500 -0.185 0.000 2.774 72 R HA 0.432 4.772 4.340 0.001 0.000 0.272 72 R C -0.884 175.218 176.300 -0.331 0.000 1.000 72 R CA -1.118 54.785 56.100 -0.329 0.000 0.906 72 R CB 2.795 32.694 30.300 -0.669 0.000 1.227 72 R HN 0.649 nan 8.270 nan 0.000 0.468 73 E N 0.499 120.679 120.200 -0.034 0.000 2.410 73 E HA 0.855 5.206 4.350 0.001 0.000 0.269 73 E C -1.575 175.150 176.600 0.208 0.000 0.937 73 E CA -1.248 55.219 56.400 0.113 0.000 0.793 73 E CB 2.288 32.083 29.700 0.158 0.000 1.314 73 E HN 0.559 nan 8.360 nan 0.000 0.447 74 A N 1.324 124.263 122.820 0.197 0.000 2.589 74 A HA 0.448 4.769 4.320 0.001 0.000 0.296 74 A C -1.734 175.930 177.584 0.135 0.000 1.062 74 A CA -0.946 51.147 52.037 0.093 0.000 0.686 74 A CB 1.473 20.343 19.000 -0.218 0.000 1.282 74 A HN 0.607 nan 8.150 nan 0.000 0.404 75 D N 1.332 121.854 120.400 0.203 0.000 2.389 75 D HA 0.475 5.116 4.640 0.001 0.000 0.247 75 D C -0.001 176.407 176.300 0.179 0.000 1.128 75 D CA 0.525 54.625 54.000 0.166 0.000 0.884 75 D CB 0.669 41.523 40.800 0.089 0.000 1.194 75 D HN 0.314 nan 8.370 nan 0.000 0.441 76 I N 2.444 123.023 120.570 0.015 0.000 2.603 76 I HA 0.203 4.374 4.170 0.001 0.000 0.300 76 I C 0.495 176.527 176.117 -0.141 0.000 1.017 76 I CA -0.572 60.622 61.300 -0.176 0.000 1.098 76 I CB 1.554 39.119 38.000 -0.724 0.000 1.279 76 I HN 0.380 nan 8.210 nan 0.000 0.437 77 N N 2.613 121.230 118.700 -0.140 0.000 2.741 77 N HA -0.290 4.451 4.740 0.001 0.000 0.251 77 N C -0.567 174.938 175.510 -0.008 0.000 1.112 77 N CA 0.763 53.763 53.050 -0.084 0.000 0.750 77 N CB -1.625 36.809 38.487 -0.089 0.000 1.119 77 N HN 0.635 nan 8.380 nan 0.000 0.561 78 Y N 1.168 121.416 120.300 -0.086 0.000 2.313 78 Y HA 0.449 5.000 4.550 0.001 0.000 0.332 78 Y C 1.764 177.607 175.900 -0.094 0.000 1.071 78 Y CA 0.838 58.895 58.100 -0.072 0.000 1.169 78 Y CB 0.905 39.327 38.460 -0.065 0.000 1.192 78 Y HN 0.163 nan 8.280 nan 0.000 0.487 79 T N -0.340 113.666 114.554 -0.913 0.000 3.221 79 T HA 0.368 4.718 4.350 0.001 0.000 0.250 79 T C 0.078 174.223 174.700 -0.925 0.000 0.988 79 T CA 0.509 62.204 62.100 -0.675 0.000 1.163 79 T CB -0.355 68.296 68.868 -0.362 0.000 1.098 79 T HN 0.673 nan 8.240 nan 0.000 0.422 80 S N -0.723 114.387 115.700 -0.983 0.000 2.611 80 S HA 0.681 5.152 4.470 0.001 0.000 0.268 80 S C 0.313 174.750 174.600 -0.272 0.000 1.156 80 S CA -0.134 57.731 58.200 -0.558 0.000 0.817 80 S CB 1.151 64.193 63.200 -0.263 0.000 1.122 80 S HN 1.782 nan 8.310 nan 0.000 0.466 81 G N 0.505 109.270 108.800 -0.059 0.000 2.542 81 G HA2 -0.032 3.929 3.960 0.001 0.000 0.235 81 G HA3 -0.032 3.929 3.960 0.001 0.000 0.235 81 G C -0.666 174.247 174.900 0.023 0.000 1.286 81 G CA -0.236 44.793 45.100 -0.119 0.000 0.904 81 G HN 1.138 nan 8.290 nan 0.000 0.577 82 F N 1.851 121.938 119.950 0.228 0.000 2.450 82 F HA 0.535 5.063 4.527 0.001 0.000 0.339 82 F C 1.804 177.775 175.800 0.284 0.000 1.146 82 F CA 0.026 58.162 58.000 0.227 0.000 1.267 82 F CB 0.475 39.555 39.000 0.133 0.000 1.178 82 F HN 0.465 nan 8.300 nan 0.000 0.585 83 R N 1.489 122.224 120.500 0.392 0.000 2.694 83 R HA 0.128 4.469 4.340 0.001 0.000 0.268 83 R C 0.120 176.545 176.300 0.208 0.000 1.061 83 R CA -0.504 55.732 56.100 0.227 0.000 1.133 83 R CB 0.265 30.628 30.300 0.105 0.000 1.020 83 R HN 0.723 nan 8.270 nan 0.000 0.475 84 N N -0.748 118.062 118.700 0.183 0.000 2.531 84 N HA 0.031 4.772 4.740 0.001 0.000 0.301 84 N C 0.120 175.645 175.510 0.025 0.000 1.310 84 N CA -0.585 52.526 53.050 0.102 0.000 0.949 84 N CB 0.267 38.821 38.487 0.113 0.000 1.111 84 N HN 0.452 nan 8.380 nan 0.000 0.565 85 S N -3.098 112.600 115.700 -0.003 0.000 2.568 85 S HA 0.231 4.702 4.470 0.001 0.000 0.232 85 S C -0.850 173.750 174.600 -0.001 0.000 0.975 85 S CA -0.643 57.539 58.200 -0.030 0.000 0.949 85 S CB -0.575 62.593 63.200 -0.053 0.000 0.829 85 S HN 0.452 nan 8.310 nan 0.000 0.479 86 D N 2.622 123.045 120.400 0.039 0.000 2.232 86 D HA 0.519 5.159 4.640 0.001 0.000 0.242 86 D C 0.046 176.386 176.300 0.068 0.000 1.093 86 D CA -0.200 53.855 54.000 0.092 0.000 0.845 86 D CB 0.943 41.792 40.800 0.082 0.000 1.124 86 D HN 0.156 nan 8.370 nan 0.000 0.467 87 R N 1.533 122.115 120.500 0.137 0.000 2.698 87 R HA 0.553 4.893 4.340 0.001 0.000 0.275 87 R C -0.758 175.742 176.300 0.333 0.000 1.001 87 R CA -0.838 55.349 56.100 0.145 0.000 0.896 87 R CB 2.338 32.650 30.300 0.019 0.000 1.218 87 R HN 0.457 nan 8.270 nan 0.000 0.462 88 I N 2.427 123.180 120.570 0.304 0.000 2.441 88 I HA 0.383 4.554 4.170 0.001 0.000 0.295 88 I C -1.106 175.210 176.117 0.333 0.000 0.994 88 I CA -0.945 60.588 61.300 0.387 0.000 1.144 88 I CB 1.079 39.291 38.000 0.352 0.000 1.314 88 I HN 0.249 nan 8.210 nan 0.000 0.445 89 L N 8.455 129.884 121.223 0.343 0.000 2.356 89 L HA 0.461 4.801 4.340 0.001 0.000 0.277 89 L C -1.068 176.127 176.870 0.542 0.000 0.996 89 L CA -0.678 54.318 54.840 0.259 0.000 0.822 89 L CB 1.045 43.053 42.059 -0.085 0.000 1.256 89 L HN 0.583 nan 8.230 nan 0.000 0.413 90 Y N 0.299 120.819 120.300 0.365 0.000 2.477 90 Y HA 0.754 5.305 4.550 0.001 0.000 0.347 90 Y C 0.110 175.958 175.900 -0.086 0.000 0.981 90 Y CA -1.340 56.908 58.100 0.248 0.000 1.033 90 Y CB 1.339 39.922 38.460 0.206 0.000 1.245 90 Y HN 0.578 nan 8.280 nan 0.000 0.455 91 S N 0.511 115.860 115.700 -0.586 0.000 2.730 91 S HA 0.339 4.810 4.470 0.001 0.000 0.284 91 S C 0.885 174.881 174.600 -1.007 0.000 1.153 91 S CA -0.125 57.334 58.200 -1.236 0.000 0.995 91 S CB 1.127 63.218 63.200 -1.849 0.000 1.058 91 S HN 1.042 nan 8.310 nan 0.000 0.552 92 S N -0.009 115.121 115.700 -0.950 0.000 2.447 92 S HA -0.102 4.369 4.470 0.001 0.000 0.233 92 S C 0.766 174.695 174.600 -1.118 0.000 1.006 92 S CA 0.874 58.515 58.200 -0.931 0.000 0.957 92 S CB -0.765 62.105 63.200 -0.551 0.000 0.773 92 S HN 0.885 nan 8.310 nan 0.000 0.507 93 D N -0.681 119.202 120.400 -0.862 0.000 2.427 93 D HA 0.056 4.697 4.640 0.001 0.000 0.224 93 D C -0.415 175.637 176.300 -0.413 0.000 1.157 93 D CA -0.717 52.937 54.000 -0.576 0.000 0.828 93 D CB -1.328 39.307 40.800 -0.275 0.000 0.974 93 D HN 0.614 nan 8.370 nan 0.000 0.498 94 W N 0.212 121.413 121.300 -0.166 0.000 4.706 94 W HA -0.224 4.437 4.660 0.001 0.000 0.366 94 W C -0.508 176.017 176.519 0.009 0.000 1.382 94 W CA -0.442 56.864 57.345 -0.065 0.000 0.832 94 W CB -2.420 26.999 29.460 -0.069 0.000 2.504 94 W HN 0.051 nan 8.180 nan 0.000 1.403 95 L N 1.393 122.649 121.223 0.056 0.000 2.371 95 L HA 0.564 4.905 4.340 0.001 0.000 0.272 95 L C 0.882 177.981 176.870 0.383 0.000 1.124 95 L CA -0.584 54.390 54.840 0.224 0.000 0.816 95 L CB 0.499 42.738 42.059 0.299 0.000 1.129 95 L HN -0.032 nan 8.230 nan 0.000 0.448 96 I N 2.423 123.216 120.570 0.371 0.000 2.499 96 I HA 0.376 4.546 4.170 0.001 0.000 0.288 96 I C -1.074 175.217 176.117 0.291 0.000 1.048 96 I CA -0.561 60.984 61.300 0.408 0.000 1.062 96 I CB 1.746 39.918 38.000 0.287 0.000 1.238 96 I HN 0.389 nan 8.210 nan 0.000 0.426 97 Y N 4.646 125.094 120.300 0.248 0.000 2.633 97 Y HA 0.619 5.170 4.550 0.001 0.000 0.339 97 Y C -0.211 175.787 175.900 0.164 0.000 1.045 97 Y CA -0.942 57.249 58.100 0.152 0.000 1.098 97 Y CB 2.122 40.620 38.460 0.064 0.000 1.296 97 Y HN 0.443 nan 8.280 nan 0.000 0.494 98 K N -0.807 119.747 120.400 0.257 0.000 2.480 98 K HA 0.835 5.155 4.320 0.001 0.000 0.258 98 K C -1.538 175.104 176.600 0.070 0.000 0.990 98 K CA -0.921 55.435 56.287 0.115 0.000 0.857 98 K CB 2.489 34.731 32.500 -0.431 0.000 1.384 98 K HN 0.554 nan 8.250 nan 0.000 0.446 99 T N -0.033 114.525 114.554 0.007 0.000 2.952 99 T HA 0.328 4.679 4.350 0.001 0.000 0.305 99 T C -0.290 174.373 174.700 -0.061 0.000 1.064 99 T CA -0.300 61.683 62.100 -0.195 0.000 1.008 99 T CB 1.521 70.072 68.868 -0.529 0.000 1.078 99 T HN 0.794 nan 8.240 nan 0.000 0.459 100 T N -0.277 114.228 114.554 -0.081 0.000 3.043 100 T HA 0.246 4.597 4.350 0.001 0.000 0.272 100 T C 0.163 174.845 174.700 -0.031 0.000 0.990 100 T CA 0.017 62.130 62.100 0.021 0.000 0.897 100 T CB -0.069 68.833 68.868 0.057 0.000 1.111 100 T HN 0.614 nan 8.240 nan 0.000 0.529 101 D N 0.229 120.571 120.400 -0.098 0.000 2.891 101 D HA 0.113 4.754 4.640 0.001 0.000 0.312 101 D C 0.151 176.436 176.300 -0.023 0.000 1.354 101 D CA -0.748 53.218 54.000 -0.057 0.000 0.838 101 D CB -1.349 39.413 40.800 -0.062 0.000 1.117 101 D HN 0.536 nan 8.370 nan 0.000 0.473 102 H N 0.875 119.807 119.070 -0.230 0.000 2.672 102 H HA -0.299 4.258 4.556 0.001 0.000 0.325 102 H C -0.505 174.738 175.328 -0.142 0.000 1.158 102 H CA 0.721 56.605 56.048 -0.274 0.000 1.134 102 H CB -1.230 28.516 29.762 -0.026 0.000 1.553 102 H HN 0.473 nan 8.280 nan 0.000 0.419 103 Y N -2.772 117.395 120.300 -0.221 0.000 4.798 103 Y HA -0.414 4.137 4.550 0.001 0.000 0.237 103 Y C 1.694 177.373 175.900 -0.368 0.000 1.017 103 Y CA 1.333 59.197 58.100 -0.392 0.000 2.010 103 Y CB -1.974 36.473 38.460 -0.021 0.000 1.582 103 Y HN 0.530 nan 8.280 nan 0.000 0.621 104 Q N 0.377 120.071 119.800 -0.178 0.000 2.096 104 Q HA -0.007 4.334 4.340 0.001 0.000 0.197 104 Q C 1.095 177.007 176.000 -0.147 0.000 0.964 104 Q CA 1.623 57.375 55.803 -0.085 0.000 0.838 104 Q CB 0.212 28.926 28.738 -0.039 0.000 0.906 104 Q HN 0.606 nan 8.270 nan 0.000 0.444 105 T N -2.126 112.243 114.554 -0.308 0.000 2.906 105 T HA 0.639 4.989 4.350 0.001 0.000 0.295 105 T C -0.881 173.545 174.700 -0.455 0.000 1.061 105 T CA -0.815 61.155 62.100 -0.216 0.000 1.000 105 T CB 1.325 70.143 68.868 -0.083 0.000 1.103 105 T HN -0.041 nan 8.240 nan 0.000 0.486 106 F N 0.192 120.160 119.950 0.029 0.000 2.577 106 F HA 0.687 5.215 4.527 0.001 0.000 0.318 106 F C 0.422 176.281 175.800 0.098 0.000 1.065 106 F CA -0.764 57.272 58.000 0.061 0.000 0.929 106 F CB 2.876 41.913 39.000 0.062 0.000 1.237 106 F HN 0.608 nan 8.300 nan 0.000 0.468 107 T N 1.594 116.300 114.554 0.254 0.000 2.841 107 T HA 0.241 4.592 4.350 0.001 0.000 0.285 107 T C -0.732 173.934 174.700 -0.057 0.000 0.991 107 T CA -0.933 61.213 62.100 0.077 0.000 0.966 107 T CB 1.387 70.221 68.868 -0.057 0.000 0.962 107 T HN 0.470 nan 8.240 nan 0.000 0.438 108 K N 3.735 123.947 120.400 -0.315 0.000 2.379 108 K HA 0.289 4.610 4.320 0.001 0.000 0.284 108 K C 0.899 177.280 176.600 -0.365 0.000 1.044 108 K CA -0.231 55.549 56.287 -0.845 0.000 0.974 108 K CB 0.202 32.191 32.500 -0.852 0.000 0.962 108 K HN 0.733 nan 8.250 nan 0.000 0.474 109 I N 0.433 120.842 120.570 -0.268 0.000 4.288 109 I HA 0.274 4.445 4.170 0.001 0.000 0.331 109 I C 0.129 176.209 176.117 -0.061 0.000 1.322 109 I CA -0.631 60.597 61.300 -0.120 0.000 1.149 109 I CB 0.328 38.288 38.000 -0.067 0.000 1.112 109 I HN 0.326 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.463 120.500 -0.062 0.000 2.786 110 R HA 0.000 4.341 4.340 0.001 0.000 0.208 110 R CA 0.000 56.103 56.100 0.005 0.000 0.921 110 R CB 0.000 30.344 30.300 0.073 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535