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 3a5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVSGTVcLSA LPPEATKTLN LIASKGPFPY SQDGVVFQNR KSVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGKATQEDY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.639 176.600 0.066 0.000 0.988 1 K CA 0.000 56.308 56.287 0.035 0.000 0.838 1 K CB 0.000 32.520 32.500 0.034 0.000 1.064 2 V N 2.028 121.982 119.914 0.067 0.000 2.427 2 V HA 0.103 4.182 4.120 -0.068 0.000 0.268 2 V C 1.259 177.424 176.094 0.118 0.000 1.046 2 V CA -0.067 62.306 62.300 0.121 0.000 0.970 2 V CB 0.781 32.699 31.823 0.159 0.000 1.001 2 V HN 0.760 nan 8.190 nan 0.000 0.476 3 S N 3.218 118.994 115.700 0.126 0.000 2.447 3 S HA 0.217 4.646 4.470 -0.068 0.000 0.233 3 S C 0.926 175.579 174.600 0.089 0.000 1.006 3 S CA 0.913 59.169 58.200 0.093 0.000 0.957 3 S CB -0.024 63.225 63.200 0.082 0.000 0.773 3 S HN 1.320 nan 8.310 nan 0.000 0.507 4 G N -0.155 108.712 108.800 0.112 0.000 2.350 4 G HA2 0.274 4.193 3.960 -0.068 0.000 0.305 4 G HA3 0.274 4.193 3.960 -0.068 0.000 0.305 4 G C -1.004 173.959 174.900 0.106 0.000 1.479 4 G CA -1.087 44.070 45.100 0.094 0.000 0.949 4 G HN -0.034 nan 8.290 nan 0.000 0.651 5 T N 0.251 114.854 114.554 0.082 0.000 2.916 5 T HA 0.485 4.794 4.350 -0.068 0.000 0.303 5 T C 0.255 174.985 174.700 0.049 0.000 1.025 5 T CA 0.106 62.245 62.100 0.066 0.000 1.142 5 T CB 1.223 70.117 68.868 0.043 0.000 0.947 5 T HN 0.797 nan 8.240 nan 0.000 0.544 6 V N 2.494 122.433 119.914 0.041 0.000 2.789 6 V HA 0.288 4.367 4.120 -0.068 0.000 0.311 6 V C 0.207 176.294 176.094 -0.011 0.000 1.073 6 V CA -1.064 61.245 62.300 0.015 0.000 0.921 6 V CB 2.067 33.901 31.823 0.017 0.000 1.009 6 V HN 1.043 nan 8.190 nan 0.000 0.426 7 c N 3.811 122.397 118.600 -0.024 0.000 2.644 7 c HA 0.153 4.682 4.570 -0.068 0.000 0.417 7 c C 1.895 175.951 174.090 -0.056 0.000 1.304 7 c CA -0.155 56.154 56.329 -0.033 0.000 2.035 7 c CB 0.268 42.760 42.510 -0.030 0.000 2.673 7 c HN 0.935 nan 8.230 nan 0.000 0.602 8 L N 4.171 125.362 121.223 -0.054 0.000 2.079 8 L HA -0.119 4.180 4.340 -0.068 0.000 0.210 8 L C 2.569 179.393 176.870 -0.078 0.000 1.081 8 L CA 2.567 57.365 54.840 -0.071 0.000 0.752 8 L CB -0.638 41.391 42.059 -0.051 0.000 0.896 8 L HN 0.863 nan 8.230 nan 0.000 0.433 9 S N -1.127 114.539 115.700 -0.058 0.000 2.507 9 S HA -0.014 4.415 4.470 -0.068 0.000 0.235 9 S C 1.836 176.400 174.600 -0.060 0.000 0.988 9 S CA 0.627 58.796 58.200 -0.051 0.000 0.944 9 S CB -0.649 62.530 63.200 -0.036 0.000 0.762 9 S HN 0.496 nan 8.310 nan 0.000 0.526 10 A N 0.568 123.343 122.820 -0.075 0.000 2.195 10 A HA 0.515 4.794 4.320 -0.068 0.000 0.210 10 A C 0.860 178.369 177.584 -0.125 0.000 1.165 10 A CA -0.245 51.744 52.037 -0.080 0.000 0.806 10 A CB -0.177 18.783 19.000 -0.066 0.000 0.847 10 A HN 0.519 nan 8.150 nan 0.000 0.482 11 L N 0.371 121.487 121.223 -0.179 0.000 2.439 11 L HA 0.315 4.614 4.340 -0.068 0.000 0.259 11 L C -2.153 174.607 176.870 -0.184 0.000 1.129 11 L CA -2.203 52.460 54.840 -0.295 0.000 0.803 11 L CB 0.184 41.961 42.059 -0.471 0.000 1.161 11 L HN 0.009 nan 8.230 nan 0.000 0.462 12 P HA 0.022 nan 4.420 nan 0.000 0.268 12 P C -2.062 175.210 177.300 -0.046 0.000 1.208 12 P CA -0.904 62.158 63.100 -0.063 0.000 0.777 12 P CB -0.079 31.621 31.700 -0.001 0.000 0.875 13 P HA -0.151 nan 4.420 nan 0.000 0.220 13 P C 0.847 178.152 177.300 0.009 0.000 1.148 13 P CA 1.408 64.502 63.100 -0.010 0.000 0.803 13 P CB 0.120 31.818 31.700 -0.003 0.000 0.782 14 E N 0.275 120.493 120.200 0.029 0.000 2.265 14 E HA -0.090 4.219 4.350 -0.068 0.000 0.196 14 E C 2.169 178.814 176.600 0.075 0.000 0.996 14 E CA 1.315 57.750 56.400 0.058 0.000 0.832 14 E CB -1.053 28.695 29.700 0.081 0.000 0.756 14 E HN 0.246 nan 8.360 nan 0.000 0.491 15 A N 0.110 122.966 122.820 0.060 0.000 1.929 15 A HA -0.131 4.148 4.320 -0.068 0.000 0.216 15 A C 2.277 179.885 177.584 0.039 0.000 1.176 15 A CA 1.669 53.752 52.037 0.078 0.000 0.628 15 A CB -0.748 18.253 19.000 0.003 0.000 0.816 15 A HN 0.235 nan 8.150 nan 0.000 0.444 16 T N 0.120 114.678 114.554 0.006 0.000 2.788 16 T HA -0.129 4.180 4.350 -0.068 0.000 0.268 16 T C 1.894 176.599 174.700 0.008 0.000 1.044 16 T CA 1.738 63.836 62.100 -0.003 0.000 1.139 16 T CB -0.166 68.693 68.868 -0.015 0.000 0.867 16 T HN 0.531 nan 8.240 nan 0.000 0.454 17 K N 0.418 120.831 120.400 0.022 0.000 2.097 17 K HA -0.033 4.246 4.320 -0.068 0.000 0.205 17 K C 2.568 179.193 176.600 0.041 0.000 1.050 17 K CA 1.266 57.568 56.287 0.025 0.000 0.938 17 K CB -0.214 32.306 32.500 0.034 0.000 0.718 17 K HN 0.231 nan 8.250 nan 0.000 0.442 18 T N 1.970 116.568 114.554 0.073 0.000 2.777 18 T HA -0.066 4.243 4.350 -0.068 0.000 0.266 18 T C 1.846 176.569 174.700 0.039 0.000 1.040 18 T CA 0.892 63.055 62.100 0.105 0.000 1.141 18 T CB -0.120 68.838 68.868 0.150 0.000 0.868 18 T HN 0.097 nan 8.240 nan 0.000 0.444 19 L N 1.143 122.374 121.223 0.013 0.000 2.083 19 L HA -0.108 4.191 4.340 -0.068 0.000 0.209 19 L C 2.587 179.432 176.870 -0.041 0.000 1.083 19 L CA 0.940 55.762 54.840 -0.030 0.000 0.752 19 L CB -0.492 41.555 42.059 -0.021 0.000 0.899 19 L HN 0.208 nan 8.230 nan 0.000 0.433 20 N N -0.069 118.615 118.700 -0.028 0.000 2.244 20 N HA -0.097 4.602 4.740 -0.068 0.000 0.183 20 N C 1.891 177.363 175.510 -0.063 0.000 1.016 20 N CA 1.047 54.072 53.050 -0.042 0.000 0.866 20 N CB -0.075 38.391 38.487 -0.036 0.000 0.980 20 N HN 0.310 nan 8.380 nan 0.000 0.430 21 L N 0.295 121.486 121.223 -0.053 0.000 2.109 21 L HA -0.014 4.285 4.340 -0.068 0.000 0.207 21 L C 2.077 178.897 176.870 -0.083 0.000 1.086 21 L CA 0.602 55.363 54.840 -0.132 0.000 0.760 21 L CB -0.253 41.742 42.059 -0.106 0.000 0.910 21 L HN 0.077 nan 8.230 nan 0.000 0.437 22 I N 0.080 120.648 120.570 -0.004 0.000 2.226 22 I HA -0.285 3.844 4.170 -0.068 0.000 0.245 22 I C 2.824 178.908 176.117 -0.055 0.000 1.100 22 I CA 1.164 62.416 61.300 -0.081 0.000 1.374 22 I CB -0.455 37.338 38.000 -0.345 0.000 1.057 22 I HN 0.199 nan 8.210 nan 0.000 0.413 23 A N 0.652 123.431 122.820 -0.067 0.000 1.908 23 A HA -0.223 4.056 4.320 -0.068 0.000 0.218 23 A C 2.351 179.904 177.584 -0.053 0.000 1.181 23 A CA 2.253 54.257 52.037 -0.056 0.000 0.627 23 A CB -0.753 18.216 19.000 -0.053 0.000 0.818 23 A HN 0.530 nan 8.150 nan 0.000 0.445 24 S N -1.558 114.097 115.700 -0.076 0.000 2.593 24 S HA 0.169 4.598 4.470 -0.068 0.000 0.217 24 S C 0.542 175.087 174.600 -0.092 0.000 0.966 24 S CA 0.479 58.627 58.200 -0.087 0.000 0.914 24 S CB -0.333 62.800 63.200 -0.111 0.000 0.776 24 S HN 0.484 nan 8.310 nan 0.000 0.523 25 K N 1.223 121.591 120.400 -0.052 0.000 3.096 25 K HA -0.126 4.153 4.320 -0.068 0.000 0.266 25 K C 0.681 177.190 176.600 -0.151 0.000 1.043 25 K CA 0.228 56.535 56.287 0.033 0.000 0.758 25 K CB -2.316 30.213 32.500 0.049 0.000 1.260 25 K HN 1.077 nan 8.250 nan 0.000 0.481 26 G N -0.144 108.256 108.800 -0.668 0.000 2.660 26 G HA2 -0.199 3.720 3.960 -0.068 0.000 0.247 26 G HA3 -0.199 3.720 3.960 -0.068 0.000 0.247 26 G C -2.745 171.852 174.900 -0.505 0.000 1.328 26 G CA -0.388 44.033 45.100 -1.132 0.000 0.884 26 G HN 0.105 nan 8.290 nan 0.000 0.531 27 P HA 0.697 nan 4.420 nan 0.000 0.278 27 P C -0.899 176.109 177.300 -0.487 0.000 1.258 27 P CA -0.343 62.533 63.100 -0.372 0.000 0.811 27 P CB 0.642 32.251 31.700 -0.151 0.000 1.063 28 F N 0.441 120.408 119.950 0.029 0.000 2.507 28 F HA 0.369 4.848 4.527 -0.079 0.000 0.327 28 F C -0.761 175.016 175.800 -0.037 0.000 1.068 28 F CA -1.912 56.114 58.000 0.043 0.000 0.965 28 F CB 0.622 39.695 39.000 0.122 0.000 1.192 28 F HN 0.237 nan 8.300 nan 0.000 0.476 29 P HA -0.049 nan 4.420 nan 0.000 0.222 29 P C -0.772 176.225 177.300 -0.505 0.000 1.153 29 P CA 1.288 64.214 63.100 -0.290 0.000 0.798 29 P CB 0.310 31.750 31.700 -0.434 0.000 0.796 30 Y N -0.496 119.901 120.300 0.163 0.000 2.462 30 Y HA 0.227 4.734 4.550 -0.072 0.000 0.346 30 Y C 1.785 177.738 175.900 0.087 0.000 0.976 30 Y CA -0.769 57.393 58.100 0.104 0.000 1.044 30 Y CB 1.569 40.077 38.460 0.080 0.000 1.230 30 Y HN -0.225 nan 8.280 nan 0.000 0.455 31 S N -0.096 115.736 115.700 0.220 0.000 2.481 31 S HA -0.117 4.312 4.470 -0.068 0.000 0.231 31 S C 1.100 175.752 174.600 0.085 0.000 0.996 31 S CA 0.818 59.097 58.200 0.132 0.000 0.942 31 S CB -0.004 63.259 63.200 0.106 0.000 0.768 31 S HN 0.709 nan 8.310 nan 0.000 0.520 32 Q N 1.284 121.145 119.800 0.102 0.000 2.482 32 Q HA 0.140 4.439 4.340 -0.068 0.000 0.209 32 Q C -0.615 175.343 176.000 -0.071 0.000 0.961 32 Q CA 0.426 56.244 55.803 0.026 0.000 0.945 32 Q CB -0.277 28.482 28.738 0.035 0.000 1.012 32 Q HN 0.599 nan 8.270 nan 0.000 0.515 33 D N 0.472 120.828 120.400 -0.073 0.000 2.339 33 D HA 0.244 4.843 4.640 -0.068 0.000 0.256 33 D C 0.999 176.918 176.300 -0.636 0.000 1.214 33 D CA 0.557 54.355 54.000 -0.337 0.000 0.877 33 D CB 0.792 41.488 40.800 -0.172 0.000 1.111 33 D HN 0.305 nan 8.370 nan 0.000 0.478 34 G N 1.424 109.593 108.800 -1.052 0.000 2.141 34 G HA2 -0.241 3.678 3.960 -0.068 0.000 0.242 34 G HA3 -0.241 3.678 3.960 -0.068 0.000 0.242 34 G C 0.461 175.217 174.900 -0.239 0.000 0.982 34 G CA 0.199 44.838 45.100 -0.767 0.000 0.662 34 G HN 0.668 nan 8.290 nan 0.000 0.527 35 V N -1.058 118.726 119.914 -0.217 0.000 2.811 35 V HA 0.683 4.762 4.120 -0.068 0.000 0.302 35 V C 1.309 177.350 176.094 -0.088 0.000 1.063 35 V CA -0.724 61.531 62.300 -0.076 0.000 1.088 35 V CB 1.554 33.344 31.823 -0.054 0.000 0.982 35 V HN 0.653 nan 8.190 nan 0.000 0.485 36 V N 4.829 124.650 119.914 -0.154 0.000 2.599 36 V HA 0.039 4.119 4.120 -0.068 0.000 0.300 36 V C 0.169 176.136 176.094 -0.212 0.000 1.034 36 V CA 0.308 62.359 62.300 -0.415 0.000 1.115 36 V CB 0.109 31.491 31.823 -0.735 0.000 0.934 36 V HN 0.808 nan 8.190 nan 0.000 0.485 37 F N 4.824 124.597 119.950 -0.295 0.000 2.390 37 F HA 0.292 4.784 4.527 -0.059 0.000 0.361 37 F C 1.243 176.949 175.800 -0.157 0.000 1.124 37 F CA -0.185 57.702 58.000 -0.188 0.000 1.149 37 F CB 0.924 39.858 39.000 -0.110 0.000 1.160 37 F HN 0.597 nan 8.300 nan 0.000 0.501 38 Q N 3.136 122.575 119.800 -0.603 0.000 2.472 38 Q HA -0.115 4.184 4.340 -0.068 0.000 0.208 38 Q C 0.514 176.184 176.000 -0.550 0.000 0.958 38 Q CA 0.469 56.020 55.803 -0.420 0.000 0.932 38 Q CB -0.194 28.399 28.738 -0.241 0.000 1.007 38 Q HN 0.804 nan 8.270 nan 0.000 0.508 39 N N 0.900 118.872 118.700 -1.213 0.000 2.725 39 N HA -0.226 4.473 4.740 -0.068 0.000 0.251 39 N C 0.073 175.322 175.510 -0.435 0.000 1.031 39 N CA 0.492 53.001 53.050 -0.902 0.000 0.720 39 N CB -0.570 37.698 38.487 -0.365 0.000 0.930 39 N HN 0.256 nan 8.380 nan 0.000 0.543 40 R N 0.158 120.402 120.500 -0.428 0.000 2.117 40 R HA -0.091 4.208 4.340 -0.068 0.000 0.243 40 R C 1.303 177.528 176.300 -0.125 0.000 1.143 40 R CA 1.816 57.785 56.100 -0.219 0.000 0.968 40 R CB -0.062 30.125 30.300 -0.189 0.000 0.863 40 R HN 0.402 nan 8.270 nan 0.000 0.444 41 K N -0.298 120.046 120.400 -0.094 0.000 2.417 41 K HA 0.159 4.438 4.320 -0.068 0.000 0.196 41 K C 0.103 176.691 176.600 -0.022 0.000 1.023 41 K CA 0.052 56.321 56.287 -0.029 0.000 1.122 41 K CB 0.685 33.197 32.500 0.020 0.000 0.850 41 K HN -0.037 nan 8.250 nan 0.000 0.521 42 S N 0.300 115.970 115.700 -0.051 0.000 3.587 42 S HA -0.110 4.319 4.470 -0.068 0.000 0.337 42 S C 0.997 175.579 174.600 -0.031 0.000 1.119 42 S CA 0.437 58.610 58.200 -0.046 0.000 0.976 42 S CB -1.365 61.816 63.200 -0.033 0.000 0.922 42 S HN 0.180 nan 8.310 nan 0.000 0.503 43 V N -0.396 119.515 119.914 -0.004 0.000 2.591 43 V HA 0.033 4.112 4.120 -0.068 0.000 0.249 43 V C 1.125 177.156 176.094 -0.106 0.000 1.053 43 V CA 1.433 63.749 62.300 0.027 0.000 1.068 43 V CB -0.263 31.678 31.823 0.197 0.000 0.689 43 V HN 0.513 nan 8.190 nan 0.000 0.462 44 L N 0.071 121.135 121.223 -0.265 0.000 2.344 44 L HA 0.445 4.744 4.340 -0.068 0.000 0.272 44 L C -2.442 174.313 176.870 -0.192 0.000 1.035 44 L CA -2.146 52.438 54.840 -0.427 0.000 0.807 44 L CB 0.511 42.005 42.059 -0.940 0.000 1.237 44 L HN -0.066 nan 8.230 nan 0.000 0.442 45 P HA -0.038 nan 4.420 nan 0.000 0.261 45 P C -0.362 176.950 177.300 0.020 0.000 1.173 45 P CA 0.002 63.093 63.100 -0.015 0.000 0.760 45 P CB 0.212 31.918 31.700 0.009 0.000 0.783 46 T N 1.773 116.314 114.554 -0.021 0.000 2.926 46 T HA 0.323 4.632 4.350 -0.068 0.000 0.307 46 T C -0.154 174.493 174.700 -0.089 0.000 1.059 46 T CA -0.463 61.629 62.100 -0.015 0.000 1.122 46 T CB 0.491 69.343 68.868 -0.027 0.000 0.972 46 T HN 0.332 nan 8.240 nan 0.000 0.545 47 Q N 0.664 120.419 119.800 -0.076 0.000 2.633 47 Q HA 0.382 4.681 4.340 -0.068 0.000 0.289 47 Q C -0.715 175.257 176.000 -0.047 0.000 0.940 47 Q CA -0.794 54.896 55.803 -0.187 0.000 0.785 47 Q CB 1.933 30.309 28.738 -0.602 0.000 1.467 47 Q HN 0.770 nan 8.270 nan 0.000 0.401 48 S N 0.048 115.743 115.700 -0.008 0.000 2.579 48 S HA 0.104 4.533 4.470 -0.068 0.000 0.275 48 S C -0.500 174.151 174.600 0.084 0.000 1.345 48 S CA -0.206 58.027 58.200 0.055 0.000 1.031 48 S CB -0.006 63.236 63.200 0.069 0.000 0.892 48 S HN 0.487 nan 8.310 nan 0.000 0.529 49 Y N 3.029 123.323 120.300 -0.009 0.000 2.847 49 Y HA 0.185 4.699 4.550 -0.061 0.000 0.370 49 Y C 1.329 177.218 175.900 -0.019 0.000 1.335 49 Y CA 1.548 59.635 58.100 -0.022 0.000 1.693 49 Y CB -0.581 37.861 38.460 -0.030 0.000 1.209 49 Y HN 0.900 nan 8.280 nan 0.000 0.517 50 G N 3.895 112.434 108.800 -0.435 0.000 2.192 50 G HA2 -0.357 3.562 3.960 -0.068 0.000 0.193 50 G HA3 -0.357 3.562 3.960 -0.068 0.000 0.193 50 G C 0.491 175.274 174.900 -0.194 0.000 0.999 50 G CA 0.136 44.993 45.100 -0.405 0.000 0.659 50 G HN 0.705 nan 8.290 nan 0.000 0.503 51 Y N 0.744 120.877 120.300 -0.280 0.000 2.293 51 Y HA 0.364 4.875 4.550 -0.066 0.000 0.291 51 Y C 0.816 176.452 175.900 -0.440 0.000 1.137 51 Y CA 1.007 58.891 58.100 -0.360 0.000 1.202 51 Y CB 0.103 38.249 38.460 -0.525 0.000 0.990 51 Y HN 0.300 nan 8.280 nan 0.000 0.537 52 Y N -0.568 119.775 120.300 0.071 0.000 2.446 52 Y HA 0.501 4.999 4.550 -0.087 0.000 0.338 52 Y C -0.578 175.182 175.900 -0.233 0.000 1.055 52 Y CA -1.157 56.997 58.100 0.089 0.000 1.101 52 Y CB 1.241 39.844 38.460 0.239 0.000 1.221 52 Y HN -0.098 nan 8.280 nan 0.000 0.460 53 H N -0.856 118.361 119.070 0.245 0.000 2.928 53 H HA 0.479 4.992 4.556 -0.073 0.000 0.371 53 H C -1.169 174.170 175.328 0.017 0.000 1.186 53 H CA -1.350 54.740 56.048 0.071 0.000 1.134 53 H CB 1.815 31.578 29.762 0.001 0.000 1.824 53 H HN 0.613 nan 8.280 nan 0.000 0.554 54 E N 1.078 121.214 120.200 -0.108 0.000 2.227 54 E HA 0.584 4.893 4.350 -0.068 0.000 0.268 54 E C -1.422 174.848 176.600 -0.550 0.000 0.907 54 E CA -0.931 55.381 56.400 -0.147 0.000 0.786 54 E CB 2.154 31.860 29.700 0.011 0.000 1.191 54 E HN 0.443 nan 8.360 nan 0.000 0.411 55 Y N 0.081 120.390 120.300 0.014 0.000 2.492 55 Y HA 0.271 4.790 4.550 -0.053 0.000 0.346 55 Y C -0.196 175.721 175.900 0.028 0.000 0.997 55 Y CA -1.103 56.990 58.100 -0.012 0.000 1.025 55 Y CB 2.577 41.035 38.460 -0.003 0.000 1.263 55 Y HN 0.446 nan 8.280 nan 0.000 0.454 56 T N 2.796 117.469 114.554 0.197 0.000 2.870 56 T HA 0.282 4.591 4.350 -0.068 0.000 0.300 56 T C -0.266 174.544 174.700 0.184 0.000 0.989 56 T CA -0.270 61.921 62.100 0.152 0.000 1.139 56 T CB 0.201 69.200 68.868 0.219 0.000 0.920 56 T HN 0.313 nan 8.240 nan 0.000 0.537 57 V N 5.788 125.767 119.914 0.108 0.000 2.311 57 V HA 0.274 4.353 4.120 -0.068 0.000 0.275 57 V C 0.596 176.756 176.094 0.111 0.000 1.022 57 V CA -0.748 61.635 62.300 0.138 0.000 0.830 57 V CB 0.469 32.398 31.823 0.176 0.000 1.012 57 V HN 0.807 nan 8.190 nan 0.000 0.452 58 I N 4.117 124.771 120.570 0.140 0.000 2.752 58 I HA -0.013 4.116 4.170 -0.068 0.000 0.289 58 I C 0.859 177.029 176.117 0.089 0.000 1.197 58 I CA 0.839 62.217 61.300 0.130 0.000 1.432 58 I CB 0.544 38.638 38.000 0.157 0.000 1.359 58 I HN 0.529 nan 8.210 nan 0.000 0.571 59 T N 8.243 122.835 114.554 0.063 0.000 2.747 59 T HA 0.240 4.549 4.350 -0.068 0.000 0.301 59 T C -2.188 172.542 174.700 0.050 0.000 0.952 59 T CA -1.156 60.973 62.100 0.048 0.000 0.983 59 T CB 0.327 69.210 68.868 0.025 0.000 0.930 59 T HN 0.325 nan 8.240 nan 0.000 0.494 60 P HA 0.177 nan 4.420 nan 0.000 0.262 60 P C 1.179 178.501 177.300 0.038 0.000 1.182 60 P CA 0.831 63.958 63.100 0.045 0.000 0.761 60 P CB 0.252 31.973 31.700 0.035 0.000 0.795 61 G N 1.863 110.687 108.800 0.041 0.000 2.284 61 G HA2 -0.251 3.668 3.960 -0.068 0.000 0.247 61 G HA3 -0.251 3.668 3.960 -0.068 0.000 0.247 61 G C 0.525 175.445 174.900 0.033 0.000 1.012 61 G CA 0.083 45.203 45.100 0.034 0.000 0.618 61 G HN 0.886 nan 8.290 nan 0.000 0.521 62 A N 0.620 123.461 122.820 0.034 0.000 2.520 62 A HA 0.546 4.825 4.320 -0.068 0.000 0.235 62 A C 1.479 179.082 177.584 0.030 0.000 1.065 62 A CA 1.217 53.269 52.037 0.025 0.000 0.764 62 A CB 0.076 19.086 19.000 0.017 0.000 1.002 62 A HN 1.302 nan 8.150 nan 0.000 0.502 63 R N 0.777 121.289 120.500 0.021 0.000 2.307 63 R HA 0.045 4.344 4.340 -0.068 0.000 0.199 63 R C 0.570 176.881 176.300 0.018 0.000 1.000 63 R CA 1.169 57.284 56.100 0.024 0.000 1.023 63 R CB -0.545 29.765 30.300 0.018 0.000 0.908 63 R HN 0.736 nan 8.270 nan 0.000 0.473 64 T N -3.262 111.291 114.554 -0.001 0.000 2.773 64 T HA 0.361 4.670 4.350 -0.068 0.000 0.278 64 T C 0.558 175.207 174.700 -0.085 0.000 1.011 64 T CA -1.129 60.950 62.100 -0.034 0.000 1.014 64 T CB 1.787 70.636 68.868 -0.032 0.000 1.293 64 T HN 0.040 nan 8.240 nan 0.000 0.554 65 R N 0.115 120.507 120.500 -0.180 0.000 2.339 65 R HA 0.328 4.627 4.340 -0.068 0.000 0.199 65 R C 1.601 177.826 176.300 -0.124 0.000 1.018 65 R CA 0.663 56.597 56.100 -0.277 0.000 1.036 65 R CB -0.993 29.041 30.300 -0.444 0.000 0.899 65 R HN 1.004 nan 8.270 nan 0.000 0.473 66 G N 0.340 109.104 108.800 -0.060 0.000 2.575 66 G HA2 -0.388 3.531 3.960 -0.068 0.000 0.267 66 G HA3 -0.388 3.531 3.960 -0.068 0.000 0.267 66 G C 0.480 175.375 174.900 -0.007 0.000 1.264 66 G CA 0.456 45.541 45.100 -0.026 0.000 0.935 66 G HN 0.343 nan 8.290 nan 0.000 0.568 67 T N -2.510 112.021 114.554 -0.038 0.000 3.091 67 T HA 0.491 4.800 4.350 -0.068 0.000 0.277 67 T C 0.704 175.227 174.700 -0.295 0.000 0.996 67 T CA 0.368 62.428 62.100 -0.065 0.000 0.897 67 T CB 0.230 69.096 68.868 -0.004 0.000 1.109 67 T HN 0.710 nan 8.240 nan 0.000 0.534 68 R N 1.539 121.889 120.500 -0.250 0.000 2.346 68 R HA 0.754 5.053 4.340 -0.068 0.000 0.311 68 R C -0.397 175.712 176.300 -0.318 0.000 0.983 68 R CA -0.808 55.096 56.100 -0.325 0.000 0.880 68 R CB 0.987 31.223 30.300 -0.107 0.000 1.100 68 R HN 0.077 nan 8.270 nan 0.000 0.453 69 R N 2.449 122.682 120.500 -0.445 0.000 2.739 69 R HA 0.480 4.779 4.340 -0.068 0.000 0.271 69 R C -0.882 175.335 176.300 -0.138 0.000 1.010 69 R CA -0.847 55.103 56.100 -0.249 0.000 0.897 69 R CB 1.753 31.842 30.300 -0.350 0.000 1.236 69 R HN 0.527 nan 8.270 nan 0.000 0.466 70 I N 2.420 123.045 120.570 0.091 0.000 2.433 70 I HA 0.339 4.468 4.170 -0.068 0.000 0.292 70 I C -0.456 175.812 176.117 0.251 0.000 1.001 70 I CA -1.005 60.414 61.300 0.198 0.000 1.119 70 I CB 1.681 39.815 38.000 0.223 0.000 1.289 70 I HN 0.242 nan 8.210 nan 0.000 0.438 71 I N 5.245 125.951 120.570 0.227 0.000 2.321 71 I HA 0.228 4.356 4.170 -0.068 0.000 0.291 71 I C 0.647 176.951 176.117 0.312 0.000 0.998 71 I CA -0.776 60.623 61.300 0.166 0.000 1.227 71 I CB 1.202 39.083 38.000 -0.199 0.000 1.368 71 I HN 0.521 nan 8.210 nan 0.000 0.466 72 T N 2.672 117.453 114.554 0.377 0.000 2.909 72 T HA 0.759 5.068 4.350 -0.068 0.000 0.289 72 T C 0.363 175.302 174.700 0.399 0.000 1.005 72 T CA -0.663 61.624 62.100 0.312 0.000 1.084 72 T CB 1.622 70.640 68.868 0.250 0.000 0.975 72 T HN 0.712 nan 8.240 nan 0.000 0.509 73 G N 0.961 109.938 108.800 0.294 0.000 2.601 73 G HA2 0.481 4.400 3.960 -0.068 0.000 0.317 73 G HA3 0.481 4.400 3.960 -0.068 0.000 0.317 73 G C 0.471 175.215 174.900 -0.261 0.000 1.246 73 G CA -0.899 44.277 45.100 0.127 0.000 1.012 73 G HN 0.546 nan 8.290 nan 0.000 0.494 74 K N -0.347 119.557 120.400 -0.826 0.000 2.305 74 K HA 0.205 4.484 4.320 -0.068 0.000 0.199 74 K C 1.436 177.907 176.600 -0.215 0.000 1.047 74 K CA 0.298 56.247 56.287 -0.564 0.000 0.976 74 K CB -0.044 31.978 32.500 -0.796 0.000 0.765 74 K HN 0.489 nan 8.250 nan 0.000 0.474 75 A N 1.424 124.194 122.820 -0.085 0.000 2.386 75 A HA 0.176 4.455 4.320 -0.068 0.000 0.248 75 A C -0.003 177.569 177.584 -0.021 0.000 1.082 75 A CA -0.071 51.969 52.037 0.005 0.000 0.789 75 A CB -0.001 19.050 19.000 0.085 0.000 1.025 75 A HN 0.184 nan 8.150 nan 0.000 0.490 76 T N 3.027 117.573 114.554 -0.014 0.000 2.871 76 T HA 0.166 4.475 4.350 -0.068 0.000 0.296 76 T C 0.364 175.048 174.700 -0.028 0.000 0.998 76 T CA 0.642 62.728 62.100 -0.023 0.000 1.162 76 T CB 0.142 69.001 68.868 -0.015 0.000 0.947 76 T HN 0.682 nan 8.240 nan 0.000 0.536 77 Q N 0.012 119.788 119.800 -0.040 0.000 2.480 77 Q HA -0.207 4.092 4.340 -0.068 0.000 0.265 77 Q C 0.076 176.027 176.000 -0.082 0.000 1.072 77 Q CA 0.825 56.596 55.803 -0.053 0.000 1.018 77 Q CB -1.314 27.398 28.738 -0.044 0.000 1.433 77 Q HN 0.873 nan 8.270 nan 0.000 0.513 78 E N 1.332 121.485 120.200 -0.079 0.000 1.941 78 E HA 0.143 4.452 4.350 -0.068 0.000 0.275 78 E C -0.705 175.785 176.600 -0.184 0.000 1.113 78 E CA 0.059 56.375 56.400 -0.140 0.000 0.878 78 E CB 0.444 30.147 29.700 0.005 0.000 1.070 78 E HN 0.066 nan 8.360 nan 0.000 0.399 79 D N 3.748 123.938 120.400 -0.350 0.000 2.857 79 D HA 0.212 4.811 4.640 -0.068 0.000 0.227 79 D C -1.160 174.931 176.300 -0.348 0.000 1.192 79 D CA -0.450 53.427 54.000 -0.206 0.000 0.857 79 D CB 1.393 42.157 40.800 -0.059 0.000 1.645 79 D HN 0.340 nan 8.370 nan 0.000 0.482 80 Y N 0.380 120.748 120.300 0.113 0.000 2.446 80 Y HA 0.346 4.908 4.550 0.019 0.000 0.345 80 Y C -0.559 175.511 175.900 0.282 0.000 0.984 80 Y CA -1.127 57.075 58.100 0.170 0.000 1.058 80 Y CB 1.724 40.212 38.460 0.045 0.000 1.220 80 Y HN 0.339 nan 8.280 nan 0.000 0.455 81 Y N 1.547 122.035 120.300 0.313 0.000 2.334 81 Y HA 0.568 5.069 4.550 -0.083 0.000 0.328 81 Y C -0.222 175.748 175.900 0.116 0.000 1.130 81 Y CA -0.468 57.738 58.100 0.177 0.000 1.163 81 Y CB 1.665 40.174 38.460 0.082 0.000 1.207 81 Y HN 0.638 nan 8.280 nan 0.000 0.471 82 T N 3.458 117.579 114.554 -0.722 0.000 2.886 82 T HA 0.493 4.802 4.350 -0.068 0.000 0.292 82 T C 0.386 174.463 174.700 -1.037 0.000 1.012 82 T CA -0.113 61.470 62.100 -0.862 0.000 0.982 82 T CB 0.829 69.009 68.868 -1.146 0.000 1.018 82 T HN 0.881 nan 8.240 nan 0.000 0.451 83 G N 2.004 110.447 108.800 -0.596 0.000 3.192 83 G HA2 0.212 4.131 3.960 -0.068 0.000 0.239 83 G HA3 0.212 4.131 3.960 -0.068 0.000 0.239 83 G C 0.284 175.041 174.900 -0.237 0.000 1.084 83 G CA -0.012 44.890 45.100 -0.330 0.000 0.784 83 G HN 0.774 nan 8.290 nan 0.000 0.540 84 D N -2.260 117.960 120.400 -0.300 0.000 2.760 84 D HA 0.120 4.719 4.640 -0.068 0.000 0.314 84 D C 0.281 176.475 176.300 -0.177 0.000 1.464 84 D CA -1.254 52.635 54.000 -0.186 0.000 0.797 84 D CB -1.046 39.675 40.800 -0.133 0.000 1.149 84 D HN 0.188 nan 8.370 nan 0.000 0.455 85 H N 0.133 118.915 119.070 -0.480 0.000 2.882 85 H HA -0.254 4.263 4.556 -0.064 0.000 0.314 85 H C -0.622 174.482 175.328 -0.373 0.000 1.270 85 H CA 0.983 56.691 56.048 -0.568 0.000 1.165 85 H CB -2.060 27.562 29.762 -0.232 0.000 1.436 85 H HN 0.285 nan 8.280 nan 0.000 0.431 86 Y N -5.126 114.946 120.300 -0.380 0.000 4.929 86 Y HA -0.344 4.162 4.550 -0.074 0.000 0.252 86 Y C 1.800 177.559 175.900 -0.236 0.000 0.950 86 Y CA 0.977 58.846 58.100 -0.385 0.000 1.935 86 Y CB -2.059 36.449 38.460 0.080 0.000 1.440 86 Y HN 0.443 nan 8.280 nan 0.000 0.567 87 A N 0.183 122.923 122.820 -0.134 0.000 1.854 87 A HA 0.173 4.452 4.320 -0.068 0.000 0.214 87 A C 1.420 178.944 177.584 -0.101 0.000 1.192 87 A CA 1.885 53.888 52.037 -0.056 0.000 0.611 87 A CB -0.300 18.672 19.000 -0.046 0.000 0.832 87 A HN 0.710 nan 8.150 nan 0.000 0.442 88 T N -3.812 110.595 114.554 -0.244 0.000 2.893 88 T HA 0.687 4.996 4.350 -0.068 0.000 0.291 88 T C -0.927 173.548 174.700 -0.375 0.000 1.028 88 T CA -0.650 61.350 62.100 -0.167 0.000 0.995 88 T CB 1.435 70.263 68.868 -0.065 0.000 1.051 88 T HN 0.045 nan 8.240 nan 0.000 0.470 89 F N 0.763 120.705 119.950 -0.013 0.000 2.532 89 F HA 0.675 5.160 4.527 -0.069 0.000 0.321 89 F C 0.345 176.207 175.800 0.104 0.000 1.089 89 F CA -0.695 57.314 58.000 0.014 0.000 0.926 89 F CB 2.728 41.682 39.000 -0.076 0.000 1.168 89 F HN 0.652 nan 8.300 nan 0.000 0.459 90 S N 2.931 118.859 115.700 0.380 0.000 2.482 90 S HA 0.509 4.938 4.470 -0.068 0.000 0.303 90 S C -1.027 173.797 174.600 0.373 0.000 1.091 90 S CA -0.618 57.770 58.200 0.314 0.000 1.057 90 S CB 1.711 65.046 63.200 0.224 0.000 1.031 90 S HN 0.541 nan 8.310 nan 0.000 0.485 91 L N 4.096 125.500 121.223 0.301 0.000 2.455 91 L HA 0.379 4.678 4.340 -0.068 0.000 0.272 91 L C -0.791 176.098 176.870 0.031 0.000 1.174 91 L CA 0.422 55.316 54.840 0.088 0.000 0.869 91 L CB -0.095 41.990 42.059 0.044 0.000 1.130 91 L HN 0.575 nan 8.230 nan 0.000 0.474 92 I N 4.716 125.266 120.570 -0.034 0.000 2.365 92 I HA 0.194 4.323 4.170 -0.068 0.000 0.291 92 I C -0.310 175.783 176.117 -0.040 0.000 1.004 92 I CA -0.286 61.006 61.300 -0.013 0.000 1.311 92 I CB 1.086 39.086 38.000 0.000 0.000 1.401 92 I HN 0.571 nan 8.210 nan 0.000 0.491 93 D N 6.017 126.401 120.400 -0.026 0.000 2.427 93 D HA 0.165 4.764 4.640 -0.068 0.000 0.226 93 D C 0.371 176.654 176.300 -0.029 0.000 1.076 93 D CA -0.237 53.746 54.000 -0.027 0.000 0.849 93 D CB 1.225 42.016 40.800 -0.016 0.000 1.052 93 D HN 0.478 nan 8.370 nan 0.000 0.515 94 Q N 1.221 121.003 119.800 -0.031 0.000 2.444 94 Q HA -0.012 4.287 4.340 -0.068 0.000 0.206 94 Q C 1.419 177.403 176.000 -0.026 0.000 0.948 94 Q CA 0.608 56.394 55.803 -0.030 0.000 0.946 94 Q CB 0.375 29.094 28.738 -0.031 0.000 1.027 94 Q HN 0.539 nan 8.270 nan 0.000 0.513 95 T N -3.085 111.455 114.554 -0.022 0.000 3.107 95 T HA 0.110 4.419 4.350 -0.068 0.000 0.249 95 T C 0.728 175.418 174.700 -0.017 0.000 1.096 95 T CA -0.105 61.984 62.100 -0.019 0.000 1.012 95 T CB -0.371 68.488 68.868 -0.015 0.000 0.977 95 T HN 0.358 nan 8.240 nan 0.000 0.527 96 c N 0.000 118.588 118.600 -0.020 0.000 2.653 96 c HA 0.000 4.529 4.570 -0.068 0.000 0.325 96 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568