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 1scf_1_B DATA FIRST_RESID 11 DATA SEQUENCE NVKDVTKLVA NLPKDYXITL KYVPGXDVLP SHcWISEXVV QLSDSLTDLL DATA SEQUENCE DKFSNISEGL SNYSIIDKLV NIVDDLVECV KENSSKDLKK SFKSPEPRLF DATA SEQUENCE TPEEFFRIFN RSIDAFKDFX XXXXXXDc 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.548 175.510 0.064 0.000 1.280 11 N CA 0.000 53.087 53.050 0.061 0.000 0.885 11 N CB 0.000 38.511 38.487 0.040 0.000 1.341 12 V N 0.384 120.331 119.914 0.055 0.000 2.667 12 V HA 0.042 4.160 4.120 -0.003 0.000 0.252 12 V C 2.727 178.835 176.094 0.024 0.000 1.065 12 V CA 3.162 65.494 62.300 0.054 0.000 1.083 12 V CB -0.270 31.583 31.823 0.050 0.000 0.692 12 V HN 1.038 nan 8.190 nan 0.000 0.468 13 K N -0.966 119.439 120.400 0.009 0.000 2.217 13 K HA -0.163 4.156 4.320 -0.003 0.000 0.202 13 K C 1.698 178.280 176.600 -0.030 0.000 1.051 13 K CA 1.653 57.936 56.287 -0.007 0.000 0.952 13 K CB -0.660 31.837 32.500 -0.006 0.000 0.736 13 K HN 0.613 nan 8.250 nan 0.000 0.453 14 D N 0.086 120.466 120.400 -0.033 0.000 2.162 14 D HA -0.046 4.593 4.640 -0.003 0.000 0.203 14 D C 1.911 178.133 176.300 -0.130 0.000 0.967 14 D CA 1.092 55.051 54.000 -0.070 0.000 0.840 14 D CB 0.016 40.784 40.800 -0.054 0.000 0.972 14 D HN 0.174 nan 8.370 nan 0.000 0.482 15 V N 0.829 120.672 119.914 -0.118 0.000 2.343 15 V HA -0.235 3.883 4.120 -0.003 0.000 0.247 15 V C 2.434 178.392 176.094 -0.228 0.000 1.051 15 V CA 1.814 63.972 62.300 -0.236 0.000 1.036 15 V CB -0.835 30.943 31.823 -0.076 0.000 0.654 15 V HN 0.220 nan 8.190 nan 0.000 0.451 16 T N -0.446 114.045 114.554 -0.103 0.000 2.684 16 T HA -0.281 4.067 4.350 -0.003 0.000 0.267 16 T C 1.982 176.626 174.700 -0.092 0.000 1.036 16 T CA 2.049 64.107 62.100 -0.071 0.000 1.148 16 T CB -0.224 68.627 68.868 -0.028 0.000 0.863 16 T HN 0.467 nan 8.240 nan 0.000 0.436 17 K N 0.302 120.642 120.400 -0.101 0.000 2.097 17 K HA -0.040 4.278 4.320 -0.003 0.000 0.205 17 K C 2.278 178.789 176.600 -0.149 0.000 1.050 17 K CA 0.809 57.035 56.287 -0.101 0.000 0.938 17 K CB -0.236 32.212 32.500 -0.086 0.000 0.718 17 K HN 0.178 nan 8.250 nan 0.000 0.442 18 L N 0.971 122.056 121.223 -0.230 0.000 2.017 18 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 18 L C 1.990 178.693 176.870 -0.277 0.000 1.073 18 L CA 1.459 56.110 54.840 -0.316 0.000 0.745 18 L CB -0.501 41.260 42.059 -0.496 0.000 0.894 18 L HN -0.046 nan 8.230 nan 0.000 0.432 19 V N 0.266 120.016 119.914 -0.273 0.000 2.343 19 V HA -0.290 3.828 4.120 -0.003 0.000 0.247 19 V C 2.779 178.850 176.094 -0.039 0.000 1.051 19 V CA 1.648 63.880 62.300 -0.112 0.000 1.036 19 V CB -1.347 30.448 31.823 -0.047 0.000 0.654 19 V HN 0.621 nan 8.190 nan 0.000 0.451 20 A N -0.260 122.528 122.820 -0.054 0.000 2.067 20 A HA -0.133 4.186 4.320 -0.003 0.000 0.219 20 A C 1.810 179.379 177.584 -0.026 0.000 1.158 20 A CA 1.476 53.497 52.037 -0.027 0.000 0.661 20 A CB -0.395 18.585 19.000 -0.033 0.000 0.801 20 A HN 0.615 nan 8.150 nan 0.000 0.452 21 N N -0.498 118.170 118.700 -0.053 0.000 2.214 21 N HA 0.241 4.980 4.740 -0.003 0.000 0.214 21 N C -0.568 174.928 175.510 -0.024 0.000 1.132 21 N CA 0.072 53.096 53.050 -0.044 0.000 0.856 21 N CB 0.511 38.953 38.487 -0.074 0.000 1.020 21 N HN 0.369 nan 8.380 nan 0.000 0.509 22 L N 1.769 122.996 121.223 0.006 0.000 2.325 22 L HA 0.423 4.762 4.340 -0.003 0.000 0.279 22 L C -2.131 174.798 176.870 0.098 0.000 1.054 22 L CA -1.781 53.105 54.840 0.076 0.000 0.804 22 L CB 1.107 43.255 42.059 0.147 0.000 1.200 22 L HN -0.248 nan 8.230 nan 0.000 0.436 23 P HA 0.044 nan 4.420 nan 0.000 0.264 23 P C -0.060 177.331 177.300 0.152 0.000 1.193 23 P CA -0.039 63.126 63.100 0.108 0.000 0.763 23 P CB 0.514 32.269 31.700 0.092 0.000 0.810 24 K N 1.818 122.285 120.400 0.112 0.000 2.281 24 K HA -0.143 4.175 4.320 -0.003 0.000 0.203 24 K C 0.886 177.554 176.600 0.113 0.000 1.046 24 K CA 1.472 57.825 56.287 0.109 0.000 0.938 24 K CB -0.137 32.408 32.500 0.076 0.000 0.737 24 K HN 0.616 nan 8.250 nan 0.000 0.458 25 D N -1.088 119.383 120.400 0.118 0.000 2.388 25 D HA -0.060 4.578 4.640 -0.003 0.000 0.221 25 D C 0.062 176.445 176.300 0.138 0.000 1.133 25 D CA -0.351 53.709 54.000 0.100 0.000 0.831 25 D CB -0.296 40.548 40.800 0.073 0.000 0.962 25 D HN 0.077 nan 8.370 nan 0.000 0.502 29 T N 6.066 120.569 114.554 -0.084 0.000 2.884 29 T HA 0.607 4.956 4.350 -0.003 0.000 0.298 29 T C -0.557 174.239 174.700 0.159 0.000 0.998 29 T CA -0.014 62.106 62.100 0.034 0.000 1.124 29 T CB 1.089 69.949 68.868 -0.013 0.000 0.931 29 T HN 0.395 nan 8.240 nan 0.000 0.531 30 L N 2.696 124.107 121.223 0.313 0.000 2.588 30 L HA 0.425 4.764 4.340 -0.003 0.000 0.263 30 L C -0.872 176.203 176.870 0.342 0.000 0.935 30 L CA -0.551 54.516 54.840 0.378 0.000 0.891 30 L CB 1.662 44.040 42.059 0.533 0.000 1.318 30 L HN 0.432 nan 8.230 nan 0.000 0.409 31 K N 4.850 125.377 120.400 0.211 0.000 2.083 31 K HA 0.141 4.459 4.320 -0.003 0.000 0.246 31 K C -0.975 175.714 176.600 0.149 0.000 1.160 31 K CA -0.132 56.250 56.287 0.160 0.000 1.060 31 K CB -0.300 32.251 32.500 0.085 0.000 1.417 31 K HN 0.494 nan 8.250 nan 0.000 0.329 32 Y N 1.783 122.167 120.300 0.141 0.000 2.620 32 Y HA -0.011 4.537 4.550 -0.003 0.000 0.330 32 Y C -0.087 175.822 175.900 0.014 0.000 1.186 32 Y CA -0.345 57.801 58.100 0.077 0.000 1.467 32 Y CB 0.539 39.135 38.460 0.227 0.000 1.262 32 Y HN 0.098 nan 8.280 nan 0.000 0.550 33 V N 9.564 129.054 119.914 -0.707 0.000 2.389 33 V HA 0.193 4.311 4.120 -0.003 0.000 0.264 33 V C -1.988 173.642 176.094 -0.774 0.000 1.049 33 V CA -1.821 60.153 62.300 -0.544 0.000 0.932 33 V CB 0.199 31.803 31.823 -0.365 0.000 1.011 33 V HN 0.743 nan 8.190 nan 0.000 0.475 34 P HA 0.388 nan 4.420 nan 0.000 0.264 34 P C 0.506 177.729 177.300 -0.129 0.000 1.193 34 P CA 1.209 64.240 63.100 -0.116 0.000 0.763 34 P CB 0.410 32.127 31.700 0.029 0.000 0.810 38 V N -0.351 119.520 119.914 -0.072 0.000 3.125 38 V HA 0.463 4.581 4.120 -0.003 0.000 0.249 38 V C 0.944 177.044 176.094 0.010 0.000 1.113 38 V CA -0.022 62.264 62.300 -0.023 0.000 1.106 38 V CB -0.070 31.744 31.823 -0.014 0.000 0.768 38 V HN 0.120 nan 8.190 nan 0.000 0.468 39 L N 1.110 122.357 121.223 0.039 0.000 2.360 39 L HA 0.538 4.876 4.340 -0.003 0.000 0.271 39 L C -2.281 174.684 176.870 0.158 0.000 1.057 39 L CA -1.946 52.947 54.840 0.088 0.000 0.803 39 L CB 1.230 43.366 42.059 0.129 0.000 1.207 39 L HN 0.042 nan 8.230 nan 0.000 0.445 40 P HA 0.024 nan 4.420 nan 0.000 0.269 40 P C 0.390 177.524 177.300 -0.276 0.000 1.209 40 P CA -0.223 62.807 63.100 -0.117 0.000 0.776 40 P CB 0.716 32.302 31.700 -0.191 0.000 0.876 41 S N 1.493 116.946 115.700 -0.411 0.000 2.420 41 S HA -0.277 4.191 4.470 -0.003 0.000 0.237 41 S C 1.692 175.676 174.600 -1.027 0.000 1.023 41 S CA 1.360 58.950 58.200 -1.015 0.000 0.991 41 S CB -1.352 61.253 63.200 -0.990 0.000 0.792 41 S HN 0.670 nan 8.310 nan 0.000 0.488 42 H N 0.138 118.896 119.070 -0.519 0.000 2.457 42 H HA 0.023 4.577 4.556 -0.003 0.000 0.294 42 H C 1.793 177.036 175.328 -0.142 0.000 1.064 42 H CA 1.313 57.250 56.048 -0.185 0.000 1.330 42 H CB -1.183 28.571 29.762 -0.014 0.000 1.395 42 H HN 0.507 nan 8.280 nan 0.000 0.541 43 c N 0.866 119.167 118.600 -0.499 0.000 2.432 43 c HA -0.056 4.513 4.570 -0.003 0.000 0.282 43 c C 2.107 176.301 174.090 0.173 0.000 1.388 43 c CA 0.792 57.020 56.329 -0.169 0.000 1.777 43 c CB -1.172 41.274 42.510 -0.107 0.000 1.882 43 c HN 0.942 nan 8.230 nan 0.000 0.520 44 W N -2.780 118.561 121.300 0.069 0.000 2.804 44 W HA 0.339 4.997 4.660 -0.003 0.000 0.205 44 W C 1.425 177.862 176.519 -0.136 0.000 0.994 44 W CA -0.126 57.217 57.345 -0.004 0.000 1.269 44 W CB -1.259 28.128 29.460 -0.122 0.000 0.761 44 W HN 0.081 nan 8.180 nan 0.000 0.745 45 I N 2.791 123.021 120.570 -0.567 0.000 2.248 45 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 45 I C 2.766 178.796 176.117 -0.144 0.000 1.107 45 I CA 2.413 63.428 61.300 -0.473 0.000 1.373 45 I CB -0.537 36.969 38.000 -0.824 0.000 1.055 45 I HN 0.039 nan 8.210 nan 0.000 0.418 46 S N -0.323 115.327 115.700 -0.083 0.000 2.348 46 S HA -0.184 4.285 4.470 -0.003 0.000 0.221 46 S C 1.284 175.825 174.600 -0.098 0.000 1.033 46 S CA 0.927 59.133 58.200 0.011 0.000 1.010 46 S CB -0.348 62.944 63.200 0.154 0.000 0.891 46 S HN 0.559 nan 8.310 nan 0.000 0.442 50 V N 1.142 121.078 119.914 0.037 0.000 2.295 50 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 50 V C 2.895 179.016 176.094 0.045 0.000 1.049 50 V CA 2.894 65.215 62.300 0.036 0.000 1.024 50 V CB -0.611 31.220 31.823 0.013 0.000 0.648 50 V HN 0.576 nan 8.190 nan 0.000 0.447 51 Q N -0.456 119.360 119.800 0.026 0.000 2.079 51 Q HA -0.099 4.240 4.340 -0.003 0.000 0.200 51 Q C 2.267 178.333 176.000 0.110 0.000 0.974 51 Q CA 1.509 57.343 55.803 0.052 0.000 0.840 51 Q CB -0.469 28.283 28.738 0.022 0.000 0.898 51 Q HN 0.536 nan 8.270 nan 0.000 0.430 52 L N 0.320 121.614 121.223 0.118 0.000 2.093 52 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 52 L C 2.636 179.636 176.870 0.217 0.000 1.085 52 L CA 1.081 56.044 54.840 0.204 0.000 0.755 52 L CB -0.454 41.720 42.059 0.192 0.000 0.904 52 L HN 0.180 nan 8.230 nan 0.000 0.435 53 S N -0.132 115.660 115.700 0.153 0.000 2.359 53 S HA -0.223 4.245 4.470 -0.003 0.000 0.224 53 S C 1.633 176.293 174.600 0.100 0.000 1.035 53 S CA 1.885 60.158 58.200 0.123 0.000 1.018 53 S CB -0.215 63.039 63.200 0.091 0.000 0.876 53 S HN 0.423 nan 8.310 nan 0.000 0.448 54 D N 0.867 121.320 120.400 0.089 0.000 2.117 54 D HA -0.014 4.624 4.640 -0.003 0.000 0.197 54 D C 2.288 178.628 176.300 0.067 0.000 0.987 54 D CA 1.306 55.347 54.000 0.069 0.000 0.829 54 D CB -0.740 40.097 40.800 0.061 0.000 0.961 54 D HN 0.401 nan 8.370 nan 0.000 0.460 55 S N 0.322 116.079 115.700 0.096 0.000 2.383 55 S HA -0.032 4.436 4.470 -0.003 0.000 0.227 55 S C 2.171 176.773 174.600 0.002 0.000 1.026 55 S CA 0.450 58.678 58.200 0.046 0.000 0.981 55 S CB -0.147 63.110 63.200 0.094 0.000 0.818 55 S HN 0.220 nan 8.310 nan 0.000 0.472 56 L N 0.902 122.174 121.223 0.082 0.000 2.156 56 L HA -0.063 4.276 4.340 -0.003 0.000 0.208 56 L C 2.602 179.492 176.870 0.033 0.000 1.095 56 L CA 0.978 55.853 54.840 0.059 0.000 0.770 56 L CB -0.817 41.305 42.059 0.105 0.000 0.914 56 L HN 0.289 nan 8.230 nan 0.000 0.439 57 T N -0.994 113.584 114.554 0.040 0.000 2.777 57 T HA -0.171 4.177 4.350 -0.003 0.000 0.266 57 T C 1.457 176.170 174.700 0.021 0.000 1.040 57 T CA 1.329 63.444 62.100 0.025 0.000 1.141 57 T CB -0.157 68.732 68.868 0.034 0.000 0.868 57 T HN 0.302 nan 8.240 nan 0.000 0.444 58 D N 0.865 121.278 120.400 0.022 0.000 2.117 58 D HA -0.041 4.597 4.640 -0.003 0.000 0.197 58 D C 2.081 178.399 176.300 0.030 0.000 0.987 58 D CA 0.655 54.666 54.000 0.019 0.000 0.829 58 D CB -0.313 40.492 40.800 0.008 0.000 0.961 58 D HN 0.180 nan 8.370 nan 0.000 0.460 59 L N 0.841 122.085 121.223 0.035 0.000 2.046 59 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 59 L C 2.190 179.162 176.870 0.171 0.000 1.077 59 L CA 1.140 56.047 54.840 0.112 0.000 0.747 59 L CB -0.593 41.521 42.059 0.092 0.000 0.896 59 L HN -0.014 nan 8.230 nan 0.000 0.432 60 L N 0.272 121.540 121.223 0.074 0.000 2.187 60 L HA -0.214 4.124 4.340 -0.003 0.000 0.213 60 L C 1.991 178.894 176.870 0.056 0.000 1.100 60 L CA 2.129 56.970 54.840 0.002 0.000 0.765 60 L CB -0.926 41.033 42.059 -0.167 0.000 0.904 60 L HN 0.674 nan 8.230 nan 0.000 0.437 61 D N -1.842 118.590 120.400 0.053 0.000 2.371 61 D HA -0.173 4.465 4.640 -0.003 0.000 0.221 61 D C 1.551 177.856 176.300 0.009 0.000 0.986 61 D CA 0.794 54.830 54.000 0.059 0.000 0.899 61 D CB -0.187 40.637 40.800 0.041 0.000 0.902 61 D HN 0.174 nan 8.370 nan 0.000 0.530 62 K N -0.642 119.716 120.400 -0.070 0.000 2.365 62 K HA 0.125 4.443 4.320 -0.003 0.000 0.197 62 K C -0.107 176.110 176.600 -0.638 0.000 1.042 62 K CA 0.179 56.256 56.287 -0.349 0.000 0.987 62 K CB -0.001 32.217 32.500 -0.470 0.000 0.779 62 K HN 0.253 nan 8.250 nan 0.000 0.484 63 F N -0.281 119.715 119.950 0.077 0.000 2.556 63 F HA 0.333 4.857 4.527 -0.004 0.000 0.327 63 F C 0.587 176.549 175.800 0.270 0.000 1.059 63 F CA -0.880 57.202 58.000 0.138 0.000 0.953 63 F CB 1.622 40.709 39.000 0.145 0.000 1.227 63 F HN -0.399 nan 8.300 nan 0.000 0.478 64 S N 0.121 116.022 115.700 0.335 0.000 2.607 64 S HA 0.311 4.779 4.470 -0.003 0.000 0.303 64 S C -0.813 173.761 174.600 -0.042 0.000 1.086 64 S CA -1.008 57.253 58.200 0.100 0.000 0.995 64 S CB 1.579 64.791 63.200 0.020 0.000 1.084 64 S HN 0.619 nan 8.310 nan 0.000 0.507 65 N N 0.922 119.387 118.700 -0.391 0.000 2.530 65 N HA 0.380 5.119 4.740 -0.003 0.000 0.277 65 N C -1.274 174.162 175.510 -0.123 0.000 1.168 65 N CA -0.096 52.748 53.050 -0.343 0.000 0.979 65 N CB 0.389 38.531 38.487 -0.575 0.000 1.141 65 N HN 0.447 nan 8.380 nan 0.000 0.459 66 I N 1.801 122.339 120.570 -0.054 0.000 2.418 66 I HA 0.077 4.246 4.170 -0.003 0.000 0.287 66 I C 0.304 176.406 176.117 -0.024 0.000 1.008 66 I CA -0.617 60.668 61.300 -0.026 0.000 1.104 66 I CB 1.874 39.875 38.000 0.001 0.000 1.264 66 I HN 0.490 nan 8.210 nan 0.000 0.438 67 S N 3.463 119.147 115.700 -0.028 0.000 3.324 67 S HA 0.152 4.621 4.470 -0.003 0.000 0.229 67 S C 0.463 175.055 174.600 -0.014 0.000 1.417 67 S CA -0.388 57.800 58.200 -0.021 0.000 1.211 67 S CB -0.113 63.072 63.200 -0.025 0.000 1.157 67 S HN 0.828 nan 8.310 nan 0.000 0.491 68 E N 1.433 121.627 120.200 -0.011 0.000 2.592 68 E HA 0.468 4.816 4.350 -0.003 0.000 0.184 68 E C 0.887 177.482 176.600 -0.009 0.000 1.056 68 E CA 0.384 56.779 56.400 -0.009 0.000 1.151 68 E CB 0.388 30.082 29.700 -0.009 0.000 1.435 68 E HN 0.535 nan 8.360 nan 0.000 0.496 69 G N 0.588 109.383 108.800 -0.010 0.000 3.107 69 G HA2 0.368 4.326 3.960 -0.003 0.000 0.233 69 G HA3 0.368 4.326 3.960 -0.003 0.000 0.233 69 G C -1.159 173.734 174.900 -0.013 0.000 1.168 69 G CA -0.703 44.390 45.100 -0.011 0.000 0.801 69 G HN 0.110 nan 8.290 nan 0.000 0.605 70 L N 2.062 123.273 121.223 -0.020 0.000 2.513 70 L HA 0.327 4.666 4.340 -0.003 0.000 0.272 70 L C 0.937 177.785 176.870 -0.036 0.000 1.187 70 L CA 0.240 55.063 54.840 -0.029 0.000 0.895 70 L CB 0.064 42.097 42.059 -0.044 0.000 1.147 70 L HN 0.666 nan 8.230 nan 0.000 0.483 71 S N 2.437 118.120 115.700 -0.029 0.000 2.648 71 S HA 0.449 4.917 4.470 -0.003 0.000 0.305 71 S C 0.904 175.439 174.600 -0.108 0.000 1.094 71 S CA -0.912 57.263 58.200 -0.042 0.000 0.983 71 S CB 1.575 64.783 63.200 0.012 0.000 1.101 71 S HN 0.515 nan 8.310 nan 0.000 0.514 72 N N 0.292 118.851 118.700 -0.234 0.000 2.149 72 N HA -0.133 4.605 4.740 -0.003 0.000 0.188 72 N C 1.230 176.496 175.510 -0.405 0.000 1.019 72 N CA 1.495 54.251 53.050 -0.491 0.000 0.857 72 N CB -0.876 36.962 38.487 -1.081 0.000 0.997 72 N HN 0.732 nan 8.380 nan 0.000 0.426 73 Y N 2.021 122.162 120.300 -0.264 0.000 2.049 73 Y HA -0.221 4.328 4.550 -0.000 0.000 0.277 73 Y C 2.537 178.398 175.900 -0.065 0.000 1.143 73 Y CA 1.886 59.945 58.100 -0.068 0.000 1.115 73 Y CB -0.572 37.909 38.460 0.035 0.000 0.975 73 Y HN -0.005 nan 8.280 nan 0.000 0.487 74 S N 0.394 116.200 115.700 0.177 0.000 2.383 74 S HA -0.222 4.247 4.470 -0.003 0.000 0.229 74 S C 2.058 176.641 174.600 -0.028 0.000 1.030 74 S CA 1.773 60.028 58.200 0.093 0.000 1.002 74 S CB -0.556 62.683 63.200 0.066 0.000 0.829 74 S HN 0.469 nan 8.310 nan 0.000 0.467 75 I N 0.901 121.416 120.570 -0.093 0.000 2.233 75 I HA -0.130 4.038 4.170 -0.003 0.000 0.243 75 I C 2.030 178.062 176.117 -0.142 0.000 1.093 75 I CA 1.111 62.337 61.300 -0.124 0.000 1.380 75 I CB -0.350 37.545 38.000 -0.176 0.000 1.067 75 I HN 0.230 nan 8.210 nan 0.000 0.413 76 I N 0.673 121.130 120.570 -0.188 0.000 2.179 76 I HA -0.318 3.850 4.170 -0.003 0.000 0.242 76 I C 2.247 178.282 176.117 -0.136 0.000 1.088 76 I CA 1.568 62.774 61.300 -0.156 0.000 1.357 76 I CB -0.481 37.425 38.000 -0.156 0.000 1.051 76 I HN 0.239 nan 8.210 nan 0.000 0.409 77 D N 1.277 121.562 120.400 -0.191 0.000 2.106 77 D HA -0.287 4.351 4.640 -0.003 0.000 0.191 77 D C 2.164 178.437 176.300 -0.046 0.000 0.997 77 D CA 1.636 55.554 54.000 -0.137 0.000 0.834 77 D CB -0.097 40.627 40.800 -0.128 0.000 0.956 77 D HN 0.124 nan 8.370 nan 0.000 0.448 78 K N -0.318 120.064 120.400 -0.030 0.000 2.152 78 K HA -0.134 4.185 4.320 -0.003 0.000 0.206 78 K C 2.208 178.820 176.600 0.020 0.000 1.048 78 K CA 0.943 57.230 56.287 -0.000 0.000 0.933 78 K CB -0.123 32.374 32.500 -0.004 0.000 0.721 78 K HN 0.247 nan 8.250 nan 0.000 0.447 79 L N 0.166 121.387 121.223 -0.004 0.000 2.109 79 L HA -0.127 4.211 4.340 -0.003 0.000 0.207 79 L C 2.331 179.257 176.870 0.094 0.000 1.086 79 L CA 0.509 55.368 54.840 0.032 0.000 0.760 79 L CB -0.366 41.602 42.059 -0.150 0.000 0.910 79 L HN 0.013 nan 8.230 nan 0.000 0.437 80 V N 0.551 120.489 119.914 0.040 0.000 2.287 80 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 80 V C 2.247 178.376 176.094 0.059 0.000 1.053 80 V CA 2.007 64.338 62.300 0.053 0.000 1.027 80 V CB -0.685 31.145 31.823 0.011 0.000 0.646 80 V HN 0.510 nan 8.190 nan 0.000 0.447 81 N N 0.055 118.779 118.700 0.041 0.000 2.188 81 N HA -0.062 4.677 4.740 -0.003 0.000 0.184 81 N C 1.750 177.283 175.510 0.039 0.000 1.018 81 N CA 1.447 54.517 53.050 0.035 0.000 0.858 81 N CB -0.364 38.138 38.487 0.024 0.000 0.989 81 N HN 0.447 nan 8.380 nan 0.000 0.426 82 I N -0.061 120.548 120.570 0.065 0.000 2.179 82 I HA -0.175 3.994 4.170 -0.003 0.000 0.242 82 I C 2.171 178.311 176.117 0.038 0.000 1.088 82 I CA 0.822 62.154 61.300 0.054 0.000 1.357 82 I CB -0.129 37.942 38.000 0.119 0.000 1.051 82 I HN -0.049 nan 8.210 nan 0.000 0.409 83 V N 0.339 120.320 119.914 0.112 0.000 2.951 83 V HA -0.188 3.931 4.120 -0.003 0.000 0.255 83 V C 1.740 177.860 176.094 0.043 0.000 1.088 83 V CA 1.700 64.055 62.300 0.093 0.000 1.109 83 V CB -0.392 31.572 31.823 0.234 0.000 0.724 83 V HN 0.350 nan 8.190 nan 0.000 0.471 84 D N 0.095 120.522 120.400 0.044 0.000 2.224 84 D HA -0.111 4.527 4.640 -0.003 0.000 0.205 84 D C 1.708 178.006 176.300 -0.004 0.000 0.965 84 D CA 1.035 55.050 54.000 0.025 0.000 0.852 84 D CB -0.064 40.753 40.800 0.029 0.000 0.947 84 D HN 0.471 nan 8.370 nan 0.000 0.494 85 D N -0.014 120.371 120.400 -0.025 0.000 2.183 85 D HA -0.040 4.599 4.640 -0.003 0.000 0.203 85 D C 2.250 178.487 176.300 -0.105 0.000 0.969 85 D CA 0.285 54.252 54.000 -0.056 0.000 0.842 85 D CB -0.096 40.667 40.800 -0.062 0.000 0.957 85 D HN 0.252 nan 8.370 nan 0.000 0.484 86 L N 0.184 121.317 121.223 -0.150 0.000 2.156 86 L HA -0.091 4.248 4.340 -0.003 0.000 0.208 86 L C 2.408 179.230 176.870 -0.081 0.000 1.095 86 L CA 0.312 55.000 54.840 -0.253 0.000 0.770 86 L CB -0.176 41.619 42.059 -0.440 0.000 0.914 86 L HN -0.076 nan 8.230 nan 0.000 0.439 87 V N 0.087 119.991 119.914 -0.017 0.000 2.261 87 V HA -0.299 3.819 4.120 -0.003 0.000 0.246 87 V C 2.372 178.473 176.094 0.012 0.000 1.047 87 V CA 1.981 64.295 62.300 0.024 0.000 1.015 87 V CB -0.488 31.353 31.823 0.030 0.000 0.642 87 V HN 0.456 nan 8.190 nan 0.000 0.446 88 E N -0.706 119.490 120.200 -0.007 0.000 2.058 88 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 88 E C 2.304 178.895 176.600 -0.016 0.000 0.997 88 E CA 1.791 58.186 56.400 -0.009 0.000 0.801 88 E CB -0.465 29.226 29.700 -0.015 0.000 0.746 88 E HN 0.713 nan 8.360 nan 0.000 0.450 89 C N 0.512 119.789 119.300 -0.039 0.000 2.425 89 C HA -0.071 4.387 4.460 -0.003 0.000 0.277 89 C C 2.576 177.559 174.990 -0.012 0.000 1.280 89 C CA 0.546 59.537 59.018 -0.044 0.000 1.744 89 C CB -0.680 27.001 27.740 -0.097 0.000 1.989 89 C HN 0.188 nan 8.230 nan 0.000 0.491 90 V N 0.598 120.528 119.914 0.026 0.000 3.041 90 V HA -0.056 4.062 4.120 -0.003 0.000 0.260 90 V C 2.428 178.543 176.094 0.035 0.000 1.105 90 V CA 1.687 64.022 62.300 0.058 0.000 1.125 90 V CB -0.604 31.301 31.823 0.137 0.000 0.730 90 V HN 0.588 nan 8.190 nan 0.000 0.479 91 K N -0.582 119.833 120.400 0.026 0.000 2.400 91 K HA 0.006 4.325 4.320 -0.003 0.000 0.194 91 K C 1.887 178.491 176.600 0.008 0.000 1.033 91 K CA 0.295 56.596 56.287 0.022 0.000 1.021 91 K CB 0.162 32.677 32.500 0.025 0.000 0.808 91 K HN 0.390 nan 8.250 nan 0.000 0.505 92 E N 0.865 121.064 120.200 -0.003 0.000 2.021 92 E HA -0.115 4.233 4.350 -0.003 0.000 0.189 92 E C 0.952 177.542 176.600 -0.017 0.000 0.980 92 E CA 0.644 57.037 56.400 -0.011 0.000 0.803 92 E CB -1.069 28.619 29.700 -0.019 0.000 0.766 92 E HN 0.360 nan 8.360 nan 0.000 0.449 93 N N 2.264 120.948 118.700 -0.027 0.000 2.292 93 N HA -0.037 4.701 4.740 -0.003 0.000 0.284 93 N C 0.949 176.441 175.510 -0.031 0.000 1.387 93 N CA 0.753 53.778 53.050 -0.042 0.000 0.961 93 N CB -0.834 37.610 38.487 -0.071 0.000 1.356 93 N HN 0.209 nan 8.380 nan 0.000 0.491 94 S N -0.382 115.301 115.700 -0.028 0.000 2.562 94 S HA 0.069 4.538 4.470 -0.003 0.000 0.221 94 S C 1.119 175.706 174.600 -0.022 0.000 0.975 94 S CA 0.381 58.569 58.200 -0.020 0.000 0.918 94 S CB -0.115 63.075 63.200 -0.018 0.000 0.772 94 S HN 0.734 nan 8.310 nan 0.000 0.531 95 S N 2.138 117.819 115.700 -0.030 0.000 2.714 95 S HA 0.292 4.760 4.470 -0.003 0.000 0.318 95 S C 1.625 176.211 174.600 -0.023 0.000 1.219 95 S CA 0.492 58.672 58.200 -0.032 0.000 1.175 95 S CB 0.077 63.250 63.200 -0.045 0.000 0.961 95 S HN 0.703 nan 8.310 nan 0.000 0.518 96 K N 4.010 124.397 120.400 -0.021 0.000 2.107 96 K HA -0.226 4.092 4.320 -0.003 0.000 0.211 96 K C 1.942 178.532 176.600 -0.016 0.000 1.049 96 K CA 2.891 59.168 56.287 -0.017 0.000 0.927 96 K CB -2.277 30.212 32.500 -0.018 0.000 0.714 96 K HN 0.944 nan 8.250 nan 0.000 0.452 97 D N 0.250 120.638 120.400 -0.021 0.000 2.106 97 D HA 0.000 4.639 4.640 -0.003 0.000 0.191 97 D C 1.336 177.650 176.300 0.023 0.000 0.997 97 D CA 1.176 55.166 54.000 -0.016 0.000 0.834 97 D CB -0.598 40.173 40.800 -0.047 0.000 0.956 97 D HN 0.670 nan 8.370 nan 0.000 0.448 98 L N 0.841 122.081 121.223 0.028 0.000 2.780 98 L HA 0.024 4.362 4.340 -0.003 0.000 0.275 98 L C 0.682 177.594 176.870 0.069 0.000 1.153 98 L CA 0.080 54.971 54.840 0.087 0.000 0.993 98 L CB -0.190 41.895 42.059 0.044 0.000 1.319 98 L HN 0.214 nan 8.230 nan 0.000 0.479 99 K N 5.045 125.491 120.400 0.078 0.000 2.453 99 K HA -0.036 4.282 4.320 -0.003 0.000 0.280 99 K C 0.332 176.971 176.600 0.065 0.000 1.045 99 K CA 0.467 56.719 56.287 -0.058 0.000 1.059 99 K CB 0.441 32.814 32.500 -0.211 0.000 0.901 99 K HN 0.682 nan 8.250 nan 0.000 0.475 100 K N 1.159 121.557 120.400 -0.003 0.000 2.450 100 K HA 0.031 4.349 4.320 -0.003 0.000 0.206 100 K C -0.068 176.622 176.600 0.150 0.000 1.148 100 K CA -0.087 56.316 56.287 0.193 0.000 1.014 100 K CB 1.161 33.730 32.500 0.114 0.000 0.966 100 K HN 0.342 nan 8.250 nan 0.000 0.566 101 S N 1.267 116.879 115.700 -0.147 0.000 2.415 101 S HA 0.460 4.928 4.470 -0.003 0.000 0.313 101 S C -1.010 173.426 174.600 -0.275 0.000 1.067 101 S CA -0.684 57.448 58.200 -0.113 0.000 1.099 101 S CB -0.123 63.006 63.200 -0.118 0.000 0.991 101 S HN 0.046 nan 8.310 nan 0.000 0.491 102 F N 2.122 122.084 119.950 0.020 0.000 2.563 102 F HA 0.602 5.128 4.527 -0.003 0.000 0.316 102 F C 0.658 176.470 175.800 0.020 0.000 1.076 102 F CA -0.993 57.020 58.000 0.020 0.000 0.921 102 F CB 1.312 40.326 39.000 0.023 0.000 1.209 102 F HN 0.476 nan 8.300 nan 0.000 0.462 103 K N 0.292 120.810 120.400 0.197 0.000 2.326 103 K HA 0.488 4.806 4.320 -0.003 0.000 0.275 103 K C 0.030 176.709 176.600 0.130 0.000 1.018 103 K CA -0.535 55.828 56.287 0.127 0.000 0.962 103 K CB -0.400 32.153 32.500 0.088 0.000 0.953 103 K HN 0.718 nan 8.250 nan 0.000 0.475 104 S N 4.153 119.908 115.700 0.092 0.000 2.506 104 S HA 0.246 4.714 4.470 -0.003 0.000 0.291 104 S C -2.108 172.529 174.600 0.062 0.000 1.230 104 S CA -0.929 57.314 58.200 0.071 0.000 1.107 104 S CB -0.140 63.093 63.200 0.056 0.000 0.942 104 S HN 0.663 nan 8.310 nan 0.000 0.502 105 P HA 0.147 nan 4.420 nan 0.000 0.271 105 P C 0.012 177.350 177.300 0.064 0.000 1.233 105 P CA -0.538 62.594 63.100 0.055 0.000 0.789 105 P CB 0.467 32.183 31.700 0.027 0.000 0.951 106 E N 1.830 122.074 120.200 0.074 0.000 2.316 106 E HA 0.130 4.478 4.350 -0.003 0.000 0.275 106 E C -2.119 174.531 176.600 0.083 0.000 1.029 106 E CA -1.945 54.494 56.400 0.065 0.000 0.871 106 E CB 0.051 29.785 29.700 0.057 0.000 1.022 106 E HN 0.246 nan 8.360 nan 0.000 0.418 107 P HA 0.057 nan 4.420 nan 0.000 0.267 107 P C -1.060 176.258 177.300 0.030 0.000 1.205 107 P CA 0.475 63.614 63.100 0.064 0.000 0.765 107 P CB 0.540 32.260 31.700 0.033 0.000 0.828 108 R N 2.492 123.019 120.500 0.045 0.000 2.670 108 R HA 0.546 4.884 4.340 -0.003 0.000 0.289 108 R C -0.573 175.550 176.300 -0.294 0.000 0.965 108 R CA -1.006 54.989 56.100 -0.174 0.000 0.899 108 R CB 1.525 31.651 30.300 -0.291 0.000 1.173 108 R HN 0.415 nan 8.270 nan 0.000 0.456 109 L N 3.237 124.197 121.223 -0.439 0.000 2.312 109 L HA 0.498 4.836 4.340 -0.003 0.000 0.281 109 L C -0.888 175.610 176.870 -0.621 0.000 1.070 109 L CA -0.253 54.377 54.840 -0.350 0.000 0.805 109 L CB 0.555 42.478 42.059 -0.227 0.000 1.174 109 L HN 0.408 nan 8.230 nan 0.000 0.434 110 F N -0.349 119.590 119.950 -0.018 0.000 2.576 110 F HA 0.391 4.916 4.527 -0.003 0.000 0.313 110 F C 0.690 176.501 175.800 0.018 0.000 1.078 110 F CA -0.822 57.191 58.000 0.022 0.000 0.921 110 F CB 2.095 41.165 39.000 0.116 0.000 1.232 110 F HN 0.441 nan 8.300 nan 0.000 0.459 111 T N -0.681 114.003 114.554 0.215 0.000 2.802 111 T HA 0.187 4.536 4.350 -0.003 0.000 0.305 111 T C -2.087 172.767 174.700 0.256 0.000 1.053 111 T CA -1.315 60.892 62.100 0.177 0.000 1.058 111 T CB 1.087 70.041 68.868 0.143 0.000 0.988 111 T HN 0.304 nan 8.240 nan 0.000 0.539 112 P HA -0.119 nan 4.420 nan 0.000 0.216 112 P C 1.555 179.147 177.300 0.486 0.000 1.150 112 P CA 1.052 64.413 63.100 0.435 0.000 0.837 112 P CB 0.052 31.975 31.700 0.373 0.000 0.786 113 E N 0.292 120.676 120.200 0.306 0.000 2.051 113 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 113 E C 1.733 178.467 176.600 0.223 0.000 0.991 113 E CA 1.309 57.856 56.400 0.246 0.000 0.799 113 E CB -0.229 29.566 29.700 0.158 0.000 0.748 113 E HN 0.292 nan 8.360 nan 0.000 0.449 114 E N -0.300 120.023 120.200 0.205 0.000 2.072 114 E HA -0.168 4.181 4.350 -0.003 0.000 0.191 114 E C 1.904 178.501 176.600 -0.005 0.000 0.985 114 E CA 1.060 57.547 56.400 0.144 0.000 0.801 114 E CB -0.271 29.592 29.700 0.271 0.000 0.750 114 E HN 0.256 nan 8.360 nan 0.000 0.452 115 F N 0.466 120.364 119.950 -0.088 0.000 2.095 115 F HA -0.220 4.306 4.527 -0.003 0.000 0.298 115 F C 1.707 177.311 175.800 -0.326 0.000 1.104 115 F CA 1.486 59.281 58.000 -0.341 0.000 1.232 115 F CB -0.158 38.615 39.000 -0.379 0.000 0.987 115 F HN -0.062 nan 8.300 nan 0.000 0.475 116 F N -0.084 119.924 119.950 0.096 0.000 2.558 116 F HA 0.040 4.566 4.527 -0.003 0.000 0.298 116 F C 2.392 178.232 175.800 0.066 0.000 1.119 116 F CA 0.834 58.893 58.000 0.097 0.000 1.451 116 F CB -0.608 38.487 39.000 0.157 0.000 1.091 116 F HN -0.132 nan 8.300 nan 0.000 0.563 117 R N 0.687 121.259 120.500 0.120 0.000 2.115 117 R HA -0.033 4.305 4.340 -0.003 0.000 0.226 117 R C 2.018 178.287 176.300 -0.052 0.000 1.100 117 R CA 1.192 57.321 56.100 0.048 0.000 0.980 117 R CB -0.385 29.930 30.300 0.025 0.000 0.875 117 R HN 0.268 nan 8.270 nan 0.000 0.445 118 I N -0.253 120.201 120.570 -0.192 0.000 2.233 118 I HA -0.217 3.952 4.170 -0.003 0.000 0.243 118 I C 1.905 177.882 176.117 -0.233 0.000 1.093 118 I CA 1.012 62.148 61.300 -0.273 0.000 1.380 118 I CB -0.351 37.359 38.000 -0.482 0.000 1.067 118 I HN 0.162 nan 8.210 nan 0.000 0.413 119 F N 2.510 122.207 119.950 -0.423 0.000 2.120 119 F HA -0.308 4.218 4.527 -0.002 0.000 0.300 119 F C 2.329 178.104 175.800 -0.042 0.000 1.095 119 F CA 1.875 59.717 58.000 -0.263 0.000 1.249 119 F CB -0.413 38.423 39.000 -0.273 0.000 0.995 119 F HN 0.109 nan 8.300 nan 0.000 0.480 120 N N 0.352 119.039 118.700 -0.021 0.000 2.142 120 N HA -0.171 4.567 4.740 -0.003 0.000 0.186 120 N C 1.968 177.436 175.510 -0.070 0.000 1.023 120 N CA 1.209 54.230 53.050 -0.048 0.000 0.852 120 N CB -0.558 37.989 38.487 0.100 0.000 0.998 120 N HN 0.190 nan 8.380 nan 0.000 0.424 121 R N 1.319 121.794 120.500 -0.042 0.000 2.105 121 R HA 0.084 4.423 4.340 -0.003 0.000 0.239 121 R C 2.008 178.350 176.300 0.071 0.000 1.135 121 R CA 1.382 57.486 56.100 0.008 0.000 0.967 121 R CB -0.697 29.593 30.300 -0.016 0.000 0.861 121 R HN 0.067 nan 8.270 nan 0.000 0.442 122 S N 0.261 115.979 115.700 0.032 0.000 2.357 122 S HA 0.003 4.471 4.470 -0.003 0.000 0.221 122 S C 1.778 176.435 174.600 0.096 0.000 1.031 122 S CA 1.030 59.305 58.200 0.125 0.000 0.982 122 S CB -0.168 63.062 63.200 0.049 0.000 0.853 122 S HN 0.192 nan 8.310 nan 0.000 0.458 123 I N 2.540 123.046 120.570 -0.106 0.000 2.264 123 I HA -0.161 4.008 4.170 -0.003 0.000 0.248 123 I C 1.519 177.706 176.117 0.116 0.000 1.111 123 I CA 1.456 62.719 61.300 -0.060 0.000 1.382 123 I CB -1.262 36.542 38.000 -0.327 0.000 1.060 123 I HN 0.228 nan 8.210 nan 0.000 0.418 124 D N 0.827 121.267 120.400 0.067 0.000 2.317 124 D HA 0.009 4.647 4.640 -0.003 0.000 0.211 124 D C 2.206 178.566 176.300 0.100 0.000 0.966 124 D CA 0.934 54.985 54.000 0.085 0.000 0.876 124 D CB 0.025 40.854 40.800 0.047 0.000 0.927 124 D HN 0.259 nan 8.370 nan 0.000 0.519 125 A N 0.114 122.984 122.820 0.083 0.000 2.019 125 A HA -0.130 4.189 4.320 -0.003 0.000 0.219 125 A C 1.795 179.321 177.584 -0.097 0.000 1.164 125 A CA 0.768 52.757 52.037 -0.081 0.000 0.644 125 A CB -0.779 18.067 19.000 -0.257 0.000 0.805 125 A HN 0.124 nan 8.150 nan 0.000 0.449 126 F N 0.118 120.149 119.950 0.134 0.000 2.128 126 F HA -0.063 4.462 4.527 -0.003 0.000 0.295 126 F C 2.286 178.236 175.800 0.249 0.000 1.100 126 F CA 1.664 59.842 58.000 0.296 0.000 1.260 126 F CB -0.259 38.792 39.000 0.086 0.000 1.009 126 F HN 0.068 nan 8.300 nan 0.000 0.476 127 K N -0.030 120.538 120.400 0.280 0.000 2.113 127 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 127 K C 0.899 177.574 176.600 0.125 0.000 1.047 127 K CA 1.498 57.883 56.287 0.164 0.000 0.928 127 K CB -0.805 31.756 32.500 0.102 0.000 0.716 127 K HN 0.418 nan 8.250 nan 0.000 0.446 128 D N 0.309 120.756 120.400 0.079 0.000 3.139 128 D HA 0.218 4.857 4.640 -0.003 0.000 0.268 128 D C -0.509 175.761 176.300 -0.050 0.000 1.322 128 D CA -0.326 53.681 54.000 0.011 0.000 0.940 128 D CB -0.505 40.274 40.800 -0.035 0.000 1.050 128 D HN -0.066 nan 8.370 nan 0.000 0.503 138 c N 0.000 118.625 118.600 0.042 0.000 2.653 138 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 138 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 138 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 138 c HN 0.000 nan 8.230 nan 0.000 0.568