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 1uck_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESTLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 V N 1.191 121.133 119.914 0.047 0.000 2.498 2 V HA 0.293 4.418 4.120 0.008 0.000 0.279 2 V C 0.623 176.785 176.094 0.115 0.000 1.048 2 V CA -0.341 62.017 62.300 0.097 0.000 0.967 2 V CB 1.593 33.494 31.823 0.129 0.000 0.988 2 V HN 0.622 nan 8.190 nan 0.000 0.473 3 S N 4.659 120.439 115.700 0.134 0.000 3.864 3 S HA 0.404 4.879 4.470 0.008 0.000 0.202 3 S C 0.959 175.623 174.600 0.106 0.000 1.402 3 S CA 0.432 58.694 58.200 0.103 0.000 1.072 3 S CB -0.831 62.423 63.200 0.090 0.000 1.383 3 S HN 1.425 nan 8.310 nan 0.000 0.458 4 G N 1.704 110.567 108.800 0.105 0.000 2.645 4 G HA2 -0.228 3.737 3.960 0.008 0.000 0.246 4 G HA3 -0.228 3.737 3.960 0.008 0.000 0.246 4 G C -0.274 174.693 174.900 0.113 0.000 1.322 4 G CA -0.333 44.824 45.100 0.095 0.000 0.898 4 G HN 0.486 nan 8.290 nan 0.000 0.573 5 T N -0.584 114.021 114.554 0.084 0.000 2.918 5 T HA 0.644 4.999 4.350 0.008 0.000 0.286 5 T C -0.471 174.263 174.700 0.057 0.000 1.026 5 T CA 0.201 62.347 62.100 0.076 0.000 1.031 5 T CB 2.021 70.920 68.868 0.053 0.000 1.046 5 T HN 1.597 nan 8.240 nan 0.000 0.479 6 V N 1.588 121.531 119.914 0.049 0.000 2.709 6 V HA 0.448 4.573 4.120 0.008 0.000 0.308 6 V C -0.517 175.572 176.094 -0.009 0.000 1.062 6 V CA -0.775 61.536 62.300 0.019 0.000 0.901 6 V CB 1.254 33.088 31.823 0.018 0.000 1.003 6 V HN 1.142 nan 8.190 nan 0.000 0.425 7 c N 6.013 124.599 118.600 -0.022 0.000 2.637 7 c HA 0.178 4.752 4.570 0.008 0.000 0.418 7 c C 1.730 175.785 174.090 -0.059 0.000 1.319 7 c CA -0.145 56.164 56.329 -0.032 0.000 1.949 7 c CB 0.463 42.957 42.510 -0.027 0.000 2.639 7 c HN 0.989 nan 8.230 nan 0.000 0.594 8 L N 4.224 125.413 121.223 -0.057 0.000 2.127 8 L HA -0.116 4.228 4.340 0.008 0.000 0.211 8 L C 2.557 179.379 176.870 -0.081 0.000 1.089 8 L CA 2.533 57.327 54.840 -0.077 0.000 0.757 8 L CB -0.654 41.372 42.059 -0.054 0.000 0.899 8 L HN 0.864 nan 8.230 nan 0.000 0.434 9 S N -1.174 114.491 115.700 -0.059 0.000 2.474 9 S HA -0.002 4.473 4.470 0.008 0.000 0.235 9 S C 1.915 176.479 174.600 -0.060 0.000 0.997 9 S CA 0.595 58.764 58.200 -0.052 0.000 0.949 9 S CB -0.640 62.539 63.200 -0.036 0.000 0.766 9 S HN 0.482 nan 8.310 nan 0.000 0.517 10 A N 0.861 123.637 122.820 -0.072 0.000 2.132 10 A HA 0.473 4.798 4.320 0.008 0.000 0.213 10 A C 0.973 178.487 177.584 -0.115 0.000 1.154 10 A CA -0.099 51.893 52.037 -0.074 0.000 0.753 10 A CB -0.285 18.679 19.000 -0.060 0.000 0.826 10 A HN 0.529 nan 8.150 nan 0.000 0.469 11 L N 0.064 121.182 121.223 -0.175 0.000 2.456 11 L HA 0.299 4.644 4.340 0.008 0.000 0.257 11 L C -2.194 174.567 176.870 -0.181 0.000 1.162 11 L CA -2.174 52.495 54.840 -0.286 0.000 0.808 11 L CB 0.044 41.818 42.059 -0.474 0.000 1.136 11 L HN -0.006 nan 8.230 nan 0.000 0.466 12 P HA 0.023 nan 4.420 nan 0.000 0.268 12 P C -1.971 175.297 177.300 -0.054 0.000 1.208 12 P CA -0.902 62.158 63.100 -0.066 0.000 0.777 12 P CB 0.034 31.727 31.700 -0.012 0.000 0.875 13 P HA -0.177 nan 4.420 nan 0.000 0.219 13 P C 0.776 178.076 177.300 0.000 0.000 1.146 13 P CA 1.520 64.610 63.100 -0.017 0.000 0.808 13 P CB 0.173 31.868 31.700 -0.008 0.000 0.779 14 E N 0.394 120.606 120.200 0.020 0.000 2.265 14 E HA -0.081 4.274 4.350 0.008 0.000 0.196 14 E C 2.240 178.877 176.600 0.061 0.000 0.996 14 E CA 1.276 57.705 56.400 0.049 0.000 0.832 14 E CB -1.049 28.695 29.700 0.073 0.000 0.756 14 E HN 0.262 nan 8.360 nan 0.000 0.491 15 A N 0.112 122.952 122.820 0.034 0.000 1.930 15 A HA -0.173 4.152 4.320 0.008 0.000 0.217 15 A C 2.303 179.899 177.584 0.021 0.000 1.175 15 A CA 1.855 53.914 52.037 0.037 0.000 0.627 15 A CB -0.780 18.164 19.000 -0.094 0.000 0.815 15 A HN 0.245 nan 8.150 nan 0.000 0.443 16 T N 0.256 114.807 114.554 -0.004 0.000 2.777 16 T HA -0.106 4.249 4.350 0.008 0.000 0.266 16 T C 1.486 176.191 174.700 0.008 0.000 1.040 16 T CA 1.411 63.506 62.100 -0.007 0.000 1.141 16 T CB -0.385 68.473 68.868 -0.017 0.000 0.868 16 T HN 0.473 nan 8.240 nan 0.000 0.444 17 D N 1.143 121.556 120.400 0.021 0.000 2.104 17 D HA -0.083 4.561 4.640 0.008 0.000 0.194 17 D C 2.302 178.632 176.300 0.051 0.000 0.994 17 D CA 1.338 55.356 54.000 0.030 0.000 0.830 17 D CB -0.659 40.166 40.800 0.042 0.000 0.959 17 D HN 0.324 nan 8.370 nan 0.000 0.452 18 T N 1.415 116.017 114.554 0.080 0.000 2.746 18 T HA -0.083 4.272 4.350 0.008 0.000 0.267 18 T C 2.258 176.990 174.700 0.053 0.000 1.039 18 T CA 0.531 62.699 62.100 0.114 0.000 1.142 18 T CB -0.319 68.636 68.868 0.145 0.000 0.866 18 T HN 0.119 nan 8.240 nan 0.000 0.444 19 L N 1.136 122.372 121.223 0.021 0.000 2.046 19 L HA -0.127 4.218 4.340 0.008 0.000 0.208 19 L C 2.580 179.433 176.870 -0.028 0.000 1.077 19 L CA 1.017 55.846 54.840 -0.019 0.000 0.747 19 L CB -0.573 41.477 42.059 -0.016 0.000 0.896 19 L HN 0.245 nan 8.230 nan 0.000 0.432 20 N N 0.051 118.741 118.700 -0.016 0.000 2.166 20 N HA -0.135 4.610 4.740 0.008 0.000 0.186 20 N C 1.917 177.399 175.510 -0.046 0.000 1.019 20 N CA 1.174 54.206 53.050 -0.030 0.000 0.856 20 N CB -0.188 38.284 38.487 -0.026 0.000 0.993 20 N HN 0.337 nan 8.380 nan 0.000 0.426 21 L N 0.559 121.766 121.223 -0.026 0.000 2.109 21 L HA -0.003 4.342 4.340 0.008 0.000 0.207 21 L C 2.135 178.973 176.870 -0.054 0.000 1.086 21 L CA 0.615 55.404 54.840 -0.085 0.000 0.760 21 L CB -0.271 41.785 42.059 -0.006 0.000 0.910 21 L HN 0.072 nan 8.230 nan 0.000 0.437 22 I N 0.002 120.592 120.570 0.032 0.000 2.226 22 I HA -0.270 3.905 4.170 0.008 0.000 0.245 22 I C 2.813 178.903 176.117 -0.044 0.000 1.100 22 I CA 1.106 62.380 61.300 -0.044 0.000 1.374 22 I CB -0.439 37.373 38.000 -0.313 0.000 1.057 22 I HN 0.192 nan 8.210 nan 0.000 0.413 23 A N 0.704 123.488 122.820 -0.059 0.000 1.902 23 A HA -0.220 4.104 4.320 0.008 0.000 0.217 23 A C 2.394 179.945 177.584 -0.055 0.000 1.181 23 A CA 2.240 54.246 52.037 -0.053 0.000 0.623 23 A CB -0.739 18.231 19.000 -0.049 0.000 0.818 23 A HN 0.523 nan 8.150 nan 0.000 0.443 24 S N -1.572 114.080 115.700 -0.081 0.000 2.593 24 S HA 0.153 4.628 4.470 0.008 0.000 0.217 24 S C 0.475 175.002 174.600 -0.122 0.000 0.966 24 S CA 0.950 59.091 58.200 -0.098 0.000 0.914 24 S CB -0.220 62.909 63.200 -0.118 0.000 0.776 24 S HN 0.630 nan 8.310 nan 0.000 0.523 25 D N 0.362 120.700 120.400 -0.104 0.000 2.746 25 D HA -0.005 4.640 4.640 0.008 0.000 0.236 25 D C 0.570 176.653 176.300 -0.361 0.000 1.129 25 D CA 1.436 55.405 54.000 -0.051 0.000 0.691 25 D CB -1.465 39.341 40.800 0.010 0.000 1.077 25 D HN 1.224 nan 8.370 nan 0.000 0.432 26 G N -1.364 106.884 108.800 -0.919 0.000 2.615 26 G HA2 -0.154 3.811 3.960 0.008 0.000 0.218 26 G HA3 -0.154 3.811 3.960 0.008 0.000 0.218 26 G C -2.371 172.223 174.900 -0.509 0.000 1.339 26 G CA -0.466 43.893 45.100 -1.235 0.000 0.884 26 G HN 0.394 nan 8.290 nan 0.000 0.559 27 P HA 0.516 nan 4.420 nan 0.000 0.269 27 P C -0.332 176.746 177.300 -0.372 0.000 1.209 27 P CA 0.068 62.987 63.100 -0.303 0.000 0.776 27 P CB 0.188 31.814 31.700 -0.123 0.000 0.876 28 F N 3.019 123.004 119.950 0.057 0.000 2.397 28 F HA 0.308 4.840 4.527 0.007 0.000 0.331 28 F C -0.481 175.340 175.800 0.035 0.000 1.090 28 F CA -1.710 56.340 58.000 0.083 0.000 1.065 28 F CB 0.029 39.123 39.000 0.157 0.000 1.184 28 F HN 0.346 nan 8.300 nan 0.000 0.499 29 P HA -0.136 nan 4.420 nan 0.000 0.216 29 P C -0.460 176.731 177.300 -0.180 0.000 1.153 29 P CA 1.507 64.573 63.100 -0.058 0.000 0.844 29 P CB 0.197 31.819 31.700 -0.131 0.000 0.787 30 Y N 0.120 120.510 120.300 0.150 0.000 2.409 30 Y HA 0.196 4.751 4.550 0.007 0.000 0.339 30 Y C 2.071 178.026 175.900 0.093 0.000 1.033 30 Y CA -0.416 57.744 58.100 0.100 0.000 1.094 30 Y CB 1.519 40.023 38.460 0.073 0.000 1.210 30 Y HN -0.132 nan 8.280 nan 0.000 0.456 31 S N 0.059 115.903 115.700 0.241 0.000 2.447 31 S HA -0.149 4.326 4.470 0.008 0.000 0.233 31 S C 1.246 175.908 174.600 0.104 0.000 1.006 31 S CA 0.951 59.242 58.200 0.151 0.000 0.957 31 S CB -0.025 63.246 63.200 0.118 0.000 0.773 31 S HN 0.704 nan 8.310 nan 0.000 0.507 32 Q N 1.319 121.182 119.800 0.105 0.000 2.451 32 Q HA 0.170 4.515 4.340 0.008 0.000 0.206 32 Q C -0.547 175.414 176.000 -0.066 0.000 0.947 32 Q CA 0.382 56.197 55.803 0.020 0.000 0.937 32 Q CB -0.305 28.438 28.738 0.008 0.000 1.025 32 Q HN 0.594 nan 8.270 nan 0.000 0.511 33 D N 0.187 120.552 120.400 -0.059 0.000 2.383 33 D HA 0.232 4.877 4.640 0.008 0.000 0.252 33 D C 1.074 177.035 176.300 -0.565 0.000 1.166 33 D CA 0.904 54.720 54.000 -0.307 0.000 0.879 33 D CB 0.931 41.613 40.800 -0.196 0.000 1.164 33 D HN 0.321 nan 8.370 nan 0.000 0.462 34 G N 1.022 109.217 108.800 -1.007 0.000 2.176 34 G HA2 -0.238 3.727 3.960 0.008 0.000 0.232 34 G HA3 -0.238 3.727 3.960 0.008 0.000 0.232 34 G C 0.461 175.201 174.900 -0.267 0.000 0.986 34 G CA 0.164 44.784 45.100 -0.801 0.000 0.643 34 G HN 0.663 nan 8.290 nan 0.000 0.522 35 V N -0.728 119.057 119.914 -0.215 0.000 3.003 35 V HA 0.740 4.865 4.120 0.008 0.000 0.305 35 V C 1.332 177.394 176.094 -0.054 0.000 1.078 35 V CA -0.753 61.514 62.300 -0.055 0.000 1.083 35 V CB 1.526 33.319 31.823 -0.050 0.000 1.039 35 V HN 0.606 nan 8.190 nan 0.000 0.481 36 V N 3.510 123.362 119.914 -0.103 0.000 2.740 36 V HA 0.116 4.241 4.120 0.008 0.000 0.303 36 V C 0.076 176.054 176.094 -0.193 0.000 1.054 36 V CA 0.198 62.287 62.300 -0.350 0.000 1.106 36 V CB 0.517 32.021 31.823 -0.533 0.000 0.957 36 V HN 0.804 nan 8.190 nan 0.000 0.486 37 F N 4.004 123.763 119.950 -0.317 0.000 2.385 37 F HA 0.349 4.880 4.527 0.007 0.000 0.360 37 F C 1.161 176.822 175.800 -0.232 0.000 1.122 37 F CA -0.445 57.413 58.000 -0.237 0.000 1.090 37 F CB 1.289 40.194 39.000 -0.158 0.000 1.150 37 F HN 0.610 nan 8.300 nan 0.000 0.472 38 Q N 2.823 122.172 119.800 -0.752 0.000 2.297 38 Q HA -0.151 4.194 4.340 0.008 0.000 0.204 38 Q C 0.513 176.092 176.000 -0.701 0.000 0.962 38 Q CA 0.947 56.418 55.803 -0.553 0.000 0.879 38 Q CB -0.187 28.391 28.738 -0.267 0.000 0.947 38 Q HN 0.798 nan 8.270 nan 0.000 0.462 39 N N 0.449 118.264 118.700 -1.474 0.000 2.725 39 N HA -0.222 4.523 4.740 0.008 0.000 0.251 39 N C -0.027 175.225 175.510 -0.430 0.000 1.031 39 N CA 0.455 52.939 53.050 -0.943 0.000 0.720 39 N CB -0.545 37.629 38.487 -0.522 0.000 0.930 39 N HN 0.282 nan 8.380 nan 0.000 0.543 40 R N -0.224 120.041 120.500 -0.392 0.000 2.152 40 R HA -0.122 4.223 4.340 0.008 0.000 0.232 40 R C 0.624 176.859 176.300 -0.108 0.000 1.117 40 R CA 1.529 57.513 56.100 -0.193 0.000 0.981 40 R CB -0.006 30.198 30.300 -0.160 0.000 0.870 40 R HN 0.404 nan 8.270 nan 0.000 0.451 41 E N -0.224 119.929 120.200 -0.077 0.000 2.465 41 E HA 0.095 4.450 4.350 0.008 0.000 0.191 41 E C 0.046 176.631 176.600 -0.024 0.000 1.053 41 E CA -0.003 56.386 56.400 -0.019 0.000 0.869 41 E CB 0.589 30.313 29.700 0.041 0.000 0.977 41 E HN 0.008 nan 8.360 nan 0.000 0.483 42 S N -0.509 115.151 115.700 -0.066 0.000 3.533 42 S HA -0.241 4.234 4.470 0.008 0.000 0.347 42 S C 1.286 175.852 174.600 -0.057 0.000 1.101 42 S CA 1.031 59.190 58.200 -0.068 0.000 1.009 42 S CB -1.860 61.314 63.200 -0.044 0.000 0.916 42 S HN 0.412 nan 8.310 nan 0.000 0.496 43 T N 0.998 115.527 114.554 -0.042 0.000 2.857 43 T HA 0.102 4.457 4.350 0.008 0.000 0.266 43 T C 0.948 175.557 174.700 -0.152 0.000 1.048 43 T CA 0.864 62.956 62.100 -0.014 0.000 1.139 43 T CB 0.012 68.977 68.868 0.162 0.000 0.874 43 T HN 0.422 nan 8.240 nan 0.000 0.455 44 L N 1.068 122.094 121.223 -0.328 0.000 2.416 44 L HA 0.376 4.721 4.340 0.008 0.000 0.262 44 L C -2.315 174.432 176.870 -0.204 0.000 1.093 44 L CA -2.741 51.815 54.840 -0.474 0.000 0.801 44 L CB 0.326 41.817 42.059 -0.946 0.000 1.191 44 L HN -0.147 nan 8.230 nan 0.000 0.459 45 P HA -0.046 nan 4.420 nan 0.000 0.264 45 P C -0.762 176.552 177.300 0.023 0.000 1.179 45 P CA 0.190 63.287 63.100 -0.005 0.000 0.763 45 P CB 0.245 31.966 31.700 0.036 0.000 0.806 46 T N 4.807 119.346 114.554 -0.026 0.000 2.853 46 T HA 0.176 4.531 4.350 0.008 0.000 0.298 46 T C 0.092 174.728 174.700 -0.106 0.000 0.978 46 T CA 0.001 62.080 62.100 -0.035 0.000 1.152 46 T CB -0.101 68.743 68.868 -0.041 0.000 0.914 46 T HN 0.316 nan 8.240 nan 0.000 0.539 47 Q N 1.399 121.130 119.800 -0.116 0.000 2.553 47 Q HA 0.423 4.768 4.340 0.008 0.000 0.293 47 Q C -0.417 175.514 176.000 -0.114 0.000 1.038 47 Q CA -0.796 54.837 55.803 -0.283 0.000 0.777 47 Q CB 2.036 30.290 28.738 -0.806 0.000 1.487 47 Q HN 0.566 nan 8.270 nan 0.000 0.426 48 S N 0.525 116.178 115.700 -0.079 0.000 2.573 48 S HA 0.069 4.543 4.470 0.008 0.000 0.277 48 S C -0.387 174.255 174.600 0.069 0.000 1.346 48 S CA -0.244 57.971 58.200 0.025 0.000 1.034 48 S CB -0.016 63.214 63.200 0.050 0.000 0.879 48 S HN 0.440 nan 8.310 nan 0.000 0.528 49 Y N 1.334 121.627 120.300 -0.011 0.000 2.620 49 Y HA 0.354 4.907 4.550 0.005 0.000 0.330 49 Y C 1.268 177.165 175.900 -0.005 0.000 1.186 49 Y CA 1.300 59.390 58.100 -0.017 0.000 1.467 49 Y CB -0.149 38.289 38.460 -0.036 0.000 1.262 49 Y HN 0.862 nan 8.280 nan 0.000 0.550 50 G N 3.866 112.337 108.800 -0.548 0.000 2.201 50 G HA2 -0.379 3.586 3.960 0.008 0.000 0.212 50 G HA3 -0.379 3.586 3.960 0.008 0.000 0.212 50 G C 0.662 175.438 174.900 -0.207 0.000 0.994 50 G CA 0.320 45.198 45.100 -0.369 0.000 0.644 50 G HN 0.759 nan 8.290 nan 0.000 0.508 51 Y N 0.776 120.908 120.300 -0.280 0.000 2.314 51 Y HA 0.396 4.947 4.550 0.002 0.000 0.293 51 Y C 0.961 176.679 175.900 -0.304 0.000 1.129 51 Y CA 1.046 58.969 58.100 -0.294 0.000 1.201 51 Y CB 0.100 38.288 38.460 -0.455 0.000 0.999 51 Y HN 0.290 nan 8.280 nan 0.000 0.541 52 Y N -0.154 120.169 120.300 0.040 0.000 2.387 52 Y HA 0.473 5.031 4.550 0.013 0.000 0.336 52 Y C -0.574 175.188 175.900 -0.232 0.000 1.067 52 Y CA -0.883 57.261 58.100 0.072 0.000 1.114 52 Y CB 1.110 39.720 38.460 0.251 0.000 1.208 52 Y HN -0.059 nan 8.280 nan 0.000 0.458 53 H N -0.467 118.761 119.070 0.263 0.000 2.821 53 H HA 0.448 5.007 4.556 0.006 0.000 0.373 53 H C -1.148 174.208 175.328 0.047 0.000 1.165 53 H CA -1.260 54.836 56.048 0.080 0.000 1.154 53 H CB 1.834 31.612 29.762 0.026 0.000 1.765 53 H HN 0.623 nan 8.280 nan 0.000 0.549 54 E N 1.378 121.517 120.200 -0.101 0.000 2.227 54 E HA 0.561 4.915 4.350 0.008 0.000 0.268 54 E C -1.432 174.867 176.600 -0.503 0.000 0.907 54 E CA -0.955 55.374 56.400 -0.117 0.000 0.786 54 E CB 2.179 31.878 29.700 -0.001 0.000 1.191 54 E HN 0.414 nan 8.360 nan 0.000 0.411 55 Y N 0.080 120.372 120.300 -0.013 0.000 2.492 55 Y HA 0.290 4.843 4.550 0.006 0.000 0.346 55 Y C -0.060 175.838 175.900 -0.002 0.000 0.997 55 Y CA -1.108 56.960 58.100 -0.054 0.000 1.025 55 Y CB 2.449 40.867 38.460 -0.070 0.000 1.263 55 Y HN 0.443 nan 8.280 nan 0.000 0.454 56 T N 2.547 117.197 114.554 0.161 0.000 2.901 56 T HA 0.327 4.682 4.350 0.008 0.000 0.301 56 T C -0.361 174.445 174.700 0.176 0.000 1.012 56 T CA -0.282 61.894 62.100 0.126 0.000 1.135 56 T CB 0.389 69.369 68.868 0.186 0.000 0.936 56 T HN 0.333 nan 8.240 nan 0.000 0.539 57 V N 5.268 125.251 119.914 0.115 0.000 2.313 57 V HA 0.293 4.418 4.120 0.008 0.000 0.278 57 V C 0.493 176.664 176.094 0.129 0.000 1.017 57 V CA -0.766 61.623 62.300 0.147 0.000 0.823 57 V CB 0.666 32.600 31.823 0.186 0.000 1.010 57 V HN 0.798 nan 8.190 nan 0.000 0.443 58 I N 4.040 124.704 120.570 0.157 0.000 2.752 58 I HA 0.005 4.180 4.170 0.008 0.000 0.289 58 I C 0.679 176.860 176.117 0.107 0.000 1.197 58 I CA 1.010 62.403 61.300 0.155 0.000 1.432 58 I CB 0.483 38.576 38.000 0.155 0.000 1.359 58 I HN 0.508 nan 8.210 nan 0.000 0.571 59 T N 7.550 122.159 114.554 0.092 0.000 2.821 59 T HA 0.315 4.670 4.350 0.008 0.000 0.307 59 T C -2.250 172.487 174.700 0.062 0.000 1.034 59 T CA -1.228 60.911 62.100 0.065 0.000 0.953 59 T CB 0.994 69.888 68.868 0.043 0.000 0.968 59 T HN 0.306 nan 8.240 nan 0.000 0.462 60 P HA 0.276 nan 4.420 nan 0.000 0.264 60 P C 1.130 178.452 177.300 0.037 0.000 1.193 60 P CA 0.810 63.937 63.100 0.045 0.000 0.763 60 P CB 0.428 32.149 31.700 0.035 0.000 0.810 61 G N 1.877 110.699 108.800 0.038 0.000 2.241 61 G HA2 -0.202 3.762 3.960 0.008 0.000 0.244 61 G HA3 -0.202 3.762 3.960 0.008 0.000 0.244 61 G C 0.454 175.373 174.900 0.031 0.000 0.998 61 G CA -0.015 45.104 45.100 0.030 0.000 0.621 61 G HN 0.865 nan 8.290 nan 0.000 0.519 62 A N 0.530 123.373 122.820 0.038 0.000 2.425 62 A HA 0.656 4.981 4.320 0.008 0.000 0.249 62 A C 1.385 178.994 177.584 0.042 0.000 1.084 62 A CA 0.897 52.954 52.037 0.033 0.000 0.781 62 A CB 0.217 19.236 19.000 0.031 0.000 1.019 62 A HN 1.117 nan 8.150 nan 0.000 0.490 63 R N 1.121 121.640 120.500 0.032 0.000 2.276 63 R HA 0.050 4.394 4.340 0.008 0.000 0.196 63 R C 0.678 177.004 176.300 0.043 0.000 0.961 63 R CA 1.111 57.234 56.100 0.038 0.000 1.024 63 R CB -0.500 29.816 30.300 0.026 0.000 0.940 63 R HN 0.691 nan 8.270 nan 0.000 0.480 64 T N -2.723 111.847 114.554 0.027 0.000 2.844 64 T HA 0.334 4.689 4.350 0.008 0.000 0.274 64 T C 0.852 175.540 174.700 -0.020 0.000 0.991 64 T CA -1.038 61.066 62.100 0.006 0.000 0.983 64 T CB 1.469 70.330 68.868 -0.011 0.000 1.310 64 T HN -0.016 nan 8.240 nan 0.000 0.596 65 R N 0.093 120.518 120.500 -0.124 0.000 2.316 65 R HA 0.267 4.611 4.340 0.008 0.000 0.202 65 R C 1.400 177.626 176.300 -0.122 0.000 1.029 65 R CA 0.782 56.712 56.100 -0.283 0.000 1.018 65 R CB -0.956 29.043 30.300 -0.501 0.000 0.888 65 R HN 1.007 nan 8.270 nan 0.000 0.471 66 G N -0.237 108.533 108.800 -0.050 0.000 2.681 66 G HA2 -0.310 3.654 3.960 0.008 0.000 0.220 66 G HA3 -0.310 3.654 3.960 0.008 0.000 0.220 66 G C 0.361 175.251 174.900 -0.017 0.000 1.353 66 G CA 0.016 45.102 45.100 -0.024 0.000 0.872 66 G HN 0.245 nan 8.290 nan 0.000 0.557 67 T N -2.383 112.141 114.554 -0.050 0.000 3.084 67 T HA 0.462 4.817 4.350 0.008 0.000 0.270 67 T C 0.764 175.285 174.700 -0.297 0.000 1.008 67 T CA 0.334 62.371 62.100 -0.105 0.000 0.900 67 T CB 0.175 69.008 68.868 -0.058 0.000 1.084 67 T HN 0.689 nan 8.240 nan 0.000 0.538 68 R N 1.588 121.946 120.500 -0.236 0.000 2.346 68 R HA 0.730 5.075 4.340 0.008 0.000 0.311 68 R C -0.221 175.902 176.300 -0.295 0.000 0.983 68 R CA -0.741 55.181 56.100 -0.297 0.000 0.880 68 R CB 1.038 31.304 30.300 -0.057 0.000 1.100 68 R HN 0.136 nan 8.270 nan 0.000 0.453 69 R N 2.508 122.747 120.500 -0.434 0.000 2.764 69 R HA 0.490 4.835 4.340 0.008 0.000 0.270 69 R C -0.853 175.369 176.300 -0.130 0.000 1.014 69 R CA -0.888 55.069 56.100 -0.238 0.000 0.904 69 R CB 1.747 31.854 30.300 -0.322 0.000 1.236 69 R HN 0.494 nan 8.270 nan 0.000 0.466 70 I N 2.149 122.767 120.570 0.080 0.000 2.436 70 I HA 0.343 4.518 4.170 0.008 0.000 0.289 70 I C -0.684 175.569 176.117 0.228 0.000 1.010 70 I CA -1.022 60.388 61.300 0.182 0.000 1.098 70 I CB 1.767 39.890 38.000 0.205 0.000 1.266 70 I HN 0.295 nan 8.210 nan 0.000 0.434 71 I N 5.373 126.079 120.570 0.226 0.000 2.354 71 I HA 0.262 4.437 4.170 0.008 0.000 0.292 71 I C 0.548 176.871 176.117 0.343 0.000 0.989 71 I CA -0.261 61.166 61.300 0.212 0.000 1.188 71 I CB 1.831 39.794 38.000 -0.061 0.000 1.342 71 I HN 0.516 nan 8.210 nan 0.000 0.457 72 T N 2.352 117.137 114.554 0.386 0.000 2.907 72 T HA 0.860 5.215 4.350 0.008 0.000 0.284 72 T C 0.136 175.067 174.700 0.384 0.000 1.004 72 T CA -0.754 61.531 62.100 0.309 0.000 1.063 72 T CB 1.555 70.575 68.868 0.253 0.000 0.992 72 T HN 0.703 nan 8.240 nan 0.000 0.483 73 G N 0.568 109.513 108.800 0.242 0.000 2.537 73 G HA2 0.456 4.421 3.960 0.008 0.000 0.323 73 G HA3 0.456 4.421 3.960 0.008 0.000 0.323 73 G C 0.223 174.959 174.900 -0.273 0.000 1.207 73 G CA -0.852 44.311 45.100 0.105 0.000 0.976 73 G HN 0.799 nan 8.290 nan 0.000 0.487 74 E N -0.350 119.325 120.200 -0.874 0.000 2.358 74 E HA 0.094 4.448 4.350 0.008 0.000 0.195 74 E C 1.594 178.074 176.600 -0.200 0.000 1.010 74 E CA 0.323 56.393 56.400 -0.549 0.000 0.856 74 E CB 0.222 29.474 29.700 -0.747 0.000 0.795 74 E HN 0.508 nan 8.360 nan 0.000 0.504 75 A N 1.233 124.014 122.820 -0.065 0.000 2.366 75 A HA 0.132 4.457 4.320 0.008 0.000 0.249 75 A C 0.323 177.899 177.584 -0.014 0.000 1.084 75 A CA -0.243 51.806 52.037 0.019 0.000 0.794 75 A CB 0.313 19.372 19.000 0.098 0.000 1.034 75 A HN -0.022 nan 8.150 nan 0.000 0.491 76 T N 2.204 116.753 114.554 -0.008 0.000 2.867 76 T HA 0.207 4.562 4.350 0.008 0.000 0.297 76 T C 0.606 175.289 174.700 -0.027 0.000 0.989 76 T CA 0.848 62.936 62.100 -0.019 0.000 1.159 76 T CB 0.146 69.007 68.868 -0.012 0.000 0.928 76 T HN 0.699 nan 8.240 nan 0.000 0.538 77 Q N 0.040 119.816 119.800 -0.040 0.000 2.439 77 Q HA -0.218 4.127 4.340 0.008 0.000 0.247 77 Q C 0.214 176.160 176.000 -0.089 0.000 0.899 77 Q CA 0.869 56.640 55.803 -0.054 0.000 1.201 77 Q CB -0.827 27.886 28.738 -0.042 0.000 1.608 77 Q HN 0.829 nan 8.270 nan 0.000 0.563 78 E N 1.561 121.706 120.200 -0.091 0.000 1.865 78 E HA 0.044 4.399 4.350 0.008 0.000 0.269 78 E C -0.827 175.620 176.600 -0.256 0.000 1.177 78 E CA 0.025 56.320 56.400 -0.175 0.000 0.932 78 E CB 0.375 30.057 29.700 -0.029 0.000 1.066 78 E HN 0.074 nan 8.360 nan 0.000 0.405 79 D N 3.966 124.152 120.400 -0.357 0.000 2.757 79 D HA 0.182 4.827 4.640 0.008 0.000 0.249 79 D C -1.075 175.041 176.300 -0.307 0.000 1.168 79 D CA -0.413 53.451 54.000 -0.227 0.000 0.870 79 D CB 1.164 41.920 40.800 -0.073 0.000 1.411 79 D HN 0.341 nan 8.370 nan 0.000 0.525 80 Y N 0.794 121.180 120.300 0.144 0.000 2.409 80 Y HA 0.359 4.913 4.550 0.006 0.000 0.339 80 Y C -0.364 175.683 175.900 0.244 0.000 1.033 80 Y CA -1.053 57.157 58.100 0.182 0.000 1.094 80 Y CB 1.489 40.021 38.460 0.119 0.000 1.210 80 Y HN 0.322 nan 8.280 nan 0.000 0.456 81 Y N 1.450 121.916 120.300 0.276 0.000 2.377 81 Y HA 0.611 5.165 4.550 0.007 0.000 0.339 81 Y C -0.481 175.453 175.900 0.057 0.000 1.011 81 Y CA -0.654 57.526 58.100 0.134 0.000 1.093 81 Y CB 1.846 40.343 38.460 0.062 0.000 1.201 81 Y HN 0.640 nan 8.280 nan 0.000 0.455 82 T N 3.367 117.370 114.554 -0.918 0.000 2.886 82 T HA 0.512 4.867 4.350 0.008 0.000 0.292 82 T C 0.226 174.243 174.700 -1.138 0.000 1.012 82 T CA -0.077 61.464 62.100 -0.931 0.000 0.982 82 T CB 0.887 69.108 68.868 -1.078 0.000 1.018 82 T HN 0.898 nan 8.240 nan 0.000 0.451 83 G N 1.971 110.361 108.800 -0.683 0.000 3.228 83 G HA2 0.215 4.180 3.960 0.008 0.000 0.245 83 G HA3 0.215 4.180 3.960 0.008 0.000 0.245 83 G C 0.064 174.802 174.900 -0.269 0.000 1.051 83 G CA -0.225 44.636 45.100 -0.399 0.000 0.809 83 G HN 0.764 nan 8.290 nan 0.000 0.531 84 D N -1.511 118.694 120.400 -0.325 0.000 2.891 84 D HA 0.115 4.760 4.640 0.008 0.000 0.312 84 D C 0.499 176.682 176.300 -0.194 0.000 1.354 84 D CA -1.178 52.698 54.000 -0.207 0.000 0.838 84 D CB -0.889 39.819 40.800 -0.153 0.000 1.117 84 D HN 0.161 nan 8.370 nan 0.000 0.473 85 H N 1.207 120.002 119.070 -0.460 0.000 2.672 85 H HA -0.288 4.273 4.556 0.008 0.000 0.325 85 H C -0.508 174.563 175.328 -0.429 0.000 1.158 85 H CA 1.120 56.835 56.048 -0.555 0.000 1.134 85 H CB -1.336 28.290 29.762 -0.226 0.000 1.553 85 H HN 0.481 nan 8.280 nan 0.000 0.419 86 Y N -3.875 116.193 120.300 -0.388 0.000 4.907 86 Y HA -0.382 4.173 4.550 0.008 0.000 0.246 86 Y C 1.771 177.486 175.900 -0.307 0.000 0.968 86 Y CA 1.425 59.279 58.100 -0.409 0.000 1.961 86 Y CB -2.032 36.464 38.460 0.060 0.000 1.487 86 Y HN 0.480 nan 8.280 nan 0.000 0.575 87 A N -0.002 122.704 122.820 -0.191 0.000 1.872 87 A HA 0.162 4.487 4.320 0.008 0.000 0.214 87 A C 1.446 178.951 177.584 -0.131 0.000 1.187 87 A CA 1.975 53.962 52.037 -0.083 0.000 0.614 87 A CB -0.299 18.660 19.000 -0.069 0.000 0.826 87 A HN 0.730 nan 8.150 nan 0.000 0.442 88 T N -4.128 110.232 114.554 -0.324 0.000 2.906 88 T HA 0.696 5.051 4.350 0.008 0.000 0.295 88 T C -0.873 173.542 174.700 -0.474 0.000 1.061 88 T CA -0.721 61.253 62.100 -0.209 0.000 1.000 88 T CB 1.532 70.348 68.868 -0.087 0.000 1.103 88 T HN 0.095 nan 8.240 nan 0.000 0.486 89 F N 0.070 120.003 119.950 -0.029 0.000 2.588 89 F HA 0.742 5.275 4.527 0.010 0.000 0.314 89 F C 0.177 176.025 175.800 0.080 0.000 1.069 89 F CA -0.826 57.169 58.000 -0.008 0.000 0.931 89 F CB 2.827 41.776 39.000 -0.084 0.000 1.260 89 F HN 0.667 nan 8.300 nan 0.000 0.465 90 S N 1.966 117.885 115.700 0.365 0.000 2.538 90 S HA 0.538 5.013 4.470 0.008 0.000 0.288 90 S C -1.375 173.440 174.600 0.358 0.000 1.108 90 S CA -0.560 57.820 58.200 0.300 0.000 0.971 90 S CB 1.926 65.263 63.200 0.227 0.000 1.041 90 S HN 0.528 nan 8.310 nan 0.000 0.483 91 L N 3.961 125.364 121.223 0.299 0.000 2.410 91 L HA 0.459 4.803 4.340 0.008 0.000 0.273 91 L C -0.744 176.179 176.870 0.089 0.000 1.152 91 L CA 0.227 55.175 54.840 0.179 0.000 0.855 91 L CB -0.013 42.123 42.059 0.129 0.000 1.129 91 L HN 0.591 nan 8.230 nan 0.000 0.463 92 I N 4.438 125.024 120.570 0.026 0.000 2.395 92 I HA 0.169 4.344 4.170 0.008 0.000 0.289 92 I C -0.228 175.880 176.117 -0.014 0.000 1.023 92 I CA -0.252 61.056 61.300 0.014 0.000 1.350 92 I CB 0.943 38.950 38.000 0.012 0.000 1.409 92 I HN 0.557 nan 8.210 nan 0.000 0.507 93 D N 6.210 126.604 120.400 -0.010 0.000 2.454 93 D HA 0.150 4.795 4.640 0.008 0.000 0.225 93 D C 0.415 176.702 176.300 -0.021 0.000 1.081 93 D CA -0.269 53.723 54.000 -0.014 0.000 0.864 93 D CB 1.124 41.921 40.800 -0.005 0.000 1.040 93 D HN 0.482 nan 8.370 nan 0.000 0.517 94 Q N 1.262 121.048 119.800 -0.024 0.000 2.482 94 Q HA -0.016 4.328 4.340 0.008 0.000 0.209 94 Q C 1.391 177.378 176.000 -0.022 0.000 0.961 94 Q CA 0.658 56.445 55.803 -0.026 0.000 0.945 94 Q CB 0.289 29.011 28.738 -0.028 0.000 1.012 94 Q HN 0.523 nan 8.270 nan 0.000 0.515 95 T N -3.353 111.190 114.554 -0.018 0.000 3.086 95 T HA 0.116 4.471 4.350 0.008 0.000 0.250 95 T C 0.844 175.535 174.700 -0.015 0.000 1.074 95 T CA -0.128 61.963 62.100 -0.015 0.000 0.988 95 T CB -0.278 68.583 68.868 -0.011 0.000 0.988 95 T HN 0.357 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.575 4.570 0.008 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 96 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568