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 1ntk_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.115 176.094 0.034 0.000 1.182 6 V CA 0.000 62.320 62.300 0.034 0.000 1.235 6 V CB 0.000 31.841 31.823 0.030 0.000 1.184 7 S N 3.719 119.445 115.700 0.044 0.000 2.671 7 S HA 0.814 5.284 4.470 0.000 0.000 0.299 7 S C 1.002 175.633 174.600 0.051 0.000 1.116 7 S CA 0.037 58.262 58.200 0.042 0.000 0.912 7 S CB 1.982 65.209 63.200 0.045 0.000 1.130 7 S HN 1.326 nan 8.310 nan 0.000 0.501 8 A N 1.472 124.316 122.820 0.040 0.000 1.898 8 A HA -0.054 4.266 4.320 0.000 0.000 0.216 8 A C 2.127 179.757 177.584 0.077 0.000 1.181 8 A CA 1.894 53.958 52.037 0.044 0.000 0.620 8 A CB -1.081 17.926 19.000 0.012 0.000 0.819 8 A HN 0.903 nan 8.150 nan 0.000 0.442 9 S N -1.184 114.557 115.700 0.069 0.000 2.453 9 S HA -0.042 4.428 4.470 0.000 0.000 0.231 9 S C 1.922 176.638 174.600 0.193 0.000 1.005 9 S CA 1.268 59.544 58.200 0.127 0.000 0.949 9 S CB -0.417 62.820 63.200 0.061 0.000 0.774 9 S HN 0.344 nan 8.310 nan 0.000 0.510 10 S N 1.819 117.596 115.700 0.128 0.000 2.402 10 S HA 0.040 4.510 4.470 0.000 0.000 0.229 10 S C 2.012 176.689 174.600 0.129 0.000 1.021 10 S CA 0.668 58.938 58.200 0.116 0.000 0.974 10 S CB -0.238 63.011 63.200 0.081 0.000 0.800 10 S HN 0.588 nan 8.310 nan 0.000 0.484 11 R N -0.443 120.142 120.500 0.142 0.000 2.189 11 R HA -0.035 4.305 4.340 0.000 0.000 0.218 11 R C 2.104 178.513 176.300 0.182 0.000 1.074 11 R CA 0.771 56.954 56.100 0.138 0.000 0.991 11 R CB -0.261 30.114 30.300 0.125 0.000 0.883 11 R HN 0.595 nan 8.270 nan 0.000 0.457 12 W N 1.418 122.728 121.300 0.017 0.000 2.408 12 W HA -0.163 4.497 4.660 0.000 0.000 0.311 12 W C 1.663 178.192 176.519 0.018 0.000 1.190 12 W CA 0.604 57.954 57.345 0.008 0.000 1.321 12 W CB -0.144 29.314 29.460 -0.003 0.000 1.143 12 W HN 0.040 nan 8.180 nan 0.000 0.501 13 L N 1.977 123.250 121.223 0.083 0.000 1.989 13 L HA -0.224 4.116 4.340 0.000 0.000 0.211 13 L C 2.481 179.323 176.870 -0.047 0.000 1.071 13 L CA 2.131 56.955 54.840 -0.027 0.000 0.749 13 L CB -1.226 40.870 42.059 0.060 0.000 0.890 13 L HN -0.126 nan 8.230 nan 0.000 0.431 14 E N -0.185 120.028 120.200 0.022 0.000 2.097 14 E HA -0.195 4.155 4.350 0.000 0.000 0.196 14 E C 2.091 178.649 176.600 -0.070 0.000 1.000 14 E CA 1.304 57.724 56.400 0.034 0.000 0.804 14 E CB -0.771 28.982 29.700 0.089 0.000 0.740 14 E HN 0.646 nan 8.360 nan 0.000 0.454 15 G N 1.064 109.805 108.800 -0.098 0.000 2.422 15 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 15 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 15 G C 1.738 176.496 174.900 -0.237 0.000 1.146 15 G CA 0.625 45.624 45.100 -0.168 0.000 0.769 15 G HN 0.216 nan 8.290 nan 0.000 0.547 16 I N -0.000 120.361 120.570 -0.348 0.000 2.252 16 I HA -0.112 4.058 4.170 0.000 0.000 0.245 16 I C 3.016 179.182 176.117 0.081 0.000 1.102 16 I CA 0.794 61.964 61.300 -0.216 0.000 1.385 16 I CB -0.309 37.488 38.000 -0.338 0.000 1.064 16 I HN 0.124 nan 8.210 nan 0.000 0.414 17 R N 1.059 121.552 120.500 -0.012 0.000 2.073 17 R HA -0.186 4.154 4.340 0.000 0.000 0.234 17 R C 2.348 178.564 176.300 -0.140 0.000 1.134 17 R CA 1.336 57.456 56.100 0.033 0.000 0.952 17 R CB -0.376 29.971 30.300 0.078 0.000 0.850 17 R HN 0.260 nan 8.270 nan 0.000 0.433 18 K N 0.112 120.230 120.400 -0.469 0.000 2.152 18 K HA -0.219 4.101 4.320 0.000 0.000 0.206 18 K C 1.890 178.344 176.600 -0.243 0.000 1.048 18 K CA 1.536 57.356 56.287 -0.780 0.000 0.933 18 K CB -0.182 31.931 32.500 -0.644 0.000 0.721 18 K HN 0.229 nan 8.250 nan 0.000 0.447 19 W N 0.335 121.504 121.300 -0.217 0.000 2.378 19 W HA -0.252 4.408 4.660 0.000 0.000 0.313 19 W C 1.864 178.359 176.519 -0.039 0.000 1.197 19 W CA 1.682 58.956 57.345 -0.118 0.000 1.304 19 W CB -0.757 28.619 29.460 -0.139 0.000 1.148 19 W HN 0.146 nan 8.180 nan 0.000 0.494 20 Y N -0.295 119.754 120.300 -0.419 0.000 2.128 20 Y HA -0.364 4.186 4.550 0.000 0.000 0.284 20 Y C 2.630 178.240 175.900 -0.484 0.000 1.154 20 Y CA 2.601 60.295 58.100 -0.677 0.000 1.149 20 Y CB -1.239 37.091 38.460 -0.216 0.000 0.976 20 Y HN 0.146 nan 8.280 nan 0.000 0.505 21 Y N 1.248 121.349 120.300 -0.331 0.000 2.014 21 Y HA -0.415 4.135 4.550 0.000 0.000 0.272 21 Y C 2.164 177.723 175.900 -0.568 0.000 1.164 21 Y CA 2.565 60.442 58.100 -0.370 0.000 1.114 21 Y CB -0.921 37.483 38.460 -0.093 0.000 0.961 21 Y HN 0.231 nan 8.280 nan 0.000 0.489 22 N N -0.237 118.343 118.700 -0.199 0.000 2.272 22 N HA -0.196 4.544 4.740 0.000 0.000 0.185 22 N C 1.740 176.946 175.510 -0.505 0.000 1.014 22 N CA 1.142 54.033 53.050 -0.265 0.000 0.870 22 N CB -0.307 38.126 38.487 -0.091 0.000 0.975 22 N HN 0.533 nan 8.380 nan 0.000 0.433 23 A N 0.691 123.083 122.820 -0.713 0.000 1.874 23 A HA 0.210 4.530 4.320 0.000 0.000 0.214 23 A C 2.296 179.433 177.584 -0.744 0.000 1.189 23 A CA 1.201 52.795 52.037 -0.738 0.000 0.615 23 A CB -0.993 17.398 19.000 -1.015 0.000 0.830 23 A HN 0.264 nan 8.150 nan 0.000 0.443 24 A N -1.500 120.725 122.820 -0.992 0.000 1.971 24 A HA 0.128 4.448 4.320 0.000 0.000 0.222 24 A C 2.435 179.549 177.584 -0.783 0.000 1.182 24 A CA 2.401 53.883 52.037 -0.924 0.000 0.649 24 A CB -1.259 17.087 19.000 -1.090 0.000 0.818 24 A HN 2.037 nan 8.150 nan 0.000 0.458 25 G N -1.956 106.293 108.800 -0.918 0.000 2.253 25 G HA2 -0.414 3.546 3.960 0.000 0.000 0.251 25 G HA3 -0.414 3.546 3.960 0.000 0.000 0.251 25 G C 0.904 175.411 174.900 -0.654 0.000 0.998 25 G CA 0.938 45.604 45.100 -0.723 0.000 0.621 25 G HN 1.237 nan 8.290 nan 0.000 0.524 26 F N 2.432 122.131 119.950 -0.419 0.000 2.236 26 F HA -0.097 4.430 4.527 0.000 0.000 0.302 26 F C 2.195 177.806 175.800 -0.315 0.000 1.073 26 F CA 1.367 59.169 58.000 -0.329 0.000 1.336 26 F CB -0.917 37.924 39.000 -0.266 0.000 1.040 26 F HN 0.322 nan 8.300 nan 0.000 0.507 27 N N 1.781 120.248 118.700 -0.389 0.000 2.443 27 N HA -0.198 4.542 4.740 0.000 0.000 0.184 27 N C 1.117 176.465 175.510 -0.271 0.000 1.037 27 N CA 1.275 54.230 53.050 -0.158 0.000 0.896 27 N CB -0.632 37.809 38.487 -0.077 0.000 0.959 27 N HN 0.485 nan 8.380 nan 0.000 0.442 28 K N -0.530 119.491 120.400 -0.633 0.000 2.366 28 K HA 0.099 4.419 4.320 0.000 0.000 0.198 28 K C 0.621 176.992 176.600 -0.381 0.000 1.044 28 K CA 0.214 55.900 56.287 -1.001 0.000 0.973 28 K CB 0.209 32.038 32.500 -1.119 0.000 0.767 28 K HN 0.071 nan 8.250 nan 0.000 0.475 29 L N -0.196 120.893 121.223 -0.224 0.000 2.628 29 L HA 0.192 4.532 4.340 0.000 0.000 0.229 29 L C 1.153 177.995 176.870 -0.046 0.000 1.137 29 L CA 0.760 55.536 54.840 -0.107 0.000 0.909 29 L CB -0.141 41.861 42.059 -0.095 0.000 1.137 29 L HN 0.398 nan 8.230 nan 0.000 0.470 30 G N -0.806 107.995 108.800 0.001 0.000 2.184 30 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 30 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 30 G C 0.687 175.625 174.900 0.063 0.000 0.975 30 G CA 0.488 45.623 45.100 0.057 0.000 0.642 30 G HN 0.306 nan 8.290 nan 0.000 0.536 31 L N -0.699 120.557 121.223 0.055 0.000 2.473 31 L HA 0.563 4.903 4.340 0.000 0.000 0.265 31 L C 0.988 177.944 176.870 0.145 0.000 1.243 31 L CA 0.107 54.982 54.840 0.058 0.000 0.822 31 L CB 0.435 42.495 42.059 0.003 0.000 1.101 31 L HN 0.333 nan 8.230 nan 0.000 0.507 32 M N -0.390 119.258 119.600 0.079 0.000 2.662 32 M HA 0.293 4.773 4.480 0.000 0.000 0.310 32 M C 0.893 177.124 176.300 -0.116 0.000 1.204 32 M CA -0.296 55.086 55.300 0.137 0.000 0.891 32 M CB 1.935 34.663 32.600 0.213 0.000 1.732 32 M HN 0.370 nan 8.290 nan 0.000 0.467 33 R N 0.768 121.236 120.500 -0.053 0.000 2.113 33 R HA -0.210 4.130 4.340 0.000 0.000 0.244 33 R C 0.528 176.596 176.300 -0.387 0.000 1.142 33 R CA 2.589 58.475 56.100 -0.357 0.000 0.953 33 R CB -0.235 30.075 30.300 0.016 0.000 0.860 33 R HN 0.758 nan 8.270 nan 0.000 0.438 34 D N 0.407 120.637 120.400 -0.283 0.000 2.264 34 D HA -0.104 4.536 4.640 0.000 0.000 0.208 34 D C 0.922 177.086 176.300 -0.226 0.000 0.966 34 D CA 0.916 54.710 54.000 -0.343 0.000 0.864 34 D CB -0.294 40.088 40.800 -0.696 0.000 0.933 34 D HN 0.288 nan 8.370 nan 0.000 0.499 35 D N -0.859 119.458 120.400 -0.139 0.000 2.378 35 D HA -0.059 4.581 4.640 0.000 0.000 0.227 35 D C 1.595 177.800 176.300 -0.159 0.000 1.012 35 D CA 0.773 54.733 54.000 -0.068 0.000 0.905 35 D CB -0.048 40.728 40.800 -0.040 0.000 0.895 35 D HN 0.309 nan 8.370 nan 0.000 0.532 36 T N -2.769 111.629 114.554 -0.260 0.000 3.091 36 T HA 0.215 4.565 4.350 0.000 0.000 0.277 36 T C 0.719 175.322 174.700 -0.161 0.000 0.996 36 T CA -0.516 61.432 62.100 -0.254 0.000 0.897 36 T CB -0.011 68.575 68.868 -0.470 0.000 1.109 36 T HN 0.032 nan 8.240 nan 0.000 0.534 37 I N 2.819 123.311 120.570 -0.130 0.000 2.752 37 I HA 0.118 4.288 4.170 0.000 0.000 0.287 37 I C 0.750 176.879 176.117 0.020 0.000 1.188 37 I CA -0.538 60.728 61.300 -0.056 0.000 1.427 37 I CB 0.670 38.633 38.000 -0.062 0.000 1.365 37 I HN 0.379 nan 8.210 nan 0.000 0.585 38 H N 7.227 126.265 119.070 -0.054 0.000 2.964 38 H HA 0.044 4.600 4.556 0.000 0.000 0.328 38 H C -0.462 174.849 175.328 -0.028 0.000 1.030 38 H CA -0.284 55.742 56.048 -0.037 0.000 1.445 38 H CB 0.486 30.233 29.762 -0.025 0.000 1.449 38 H HN 0.599 nan 8.280 nan 0.000 0.581 39 E N 4.933 124.967 120.200 -0.277 0.000 2.129 39 E HA 0.035 4.385 4.350 0.000 0.000 0.283 39 E C -0.222 176.092 176.600 -0.477 0.000 1.080 39 E CA -0.239 55.988 56.400 -0.289 0.000 0.867 39 E CB 0.564 30.178 29.700 -0.144 0.000 1.056 39 E HN 0.682 nan 8.360 nan 0.000 0.404 40 N N 1.852 120.366 118.700 -0.310 0.000 2.890 40 N HA 0.189 4.929 4.740 0.000 0.000 0.317 40 N C -0.064 175.381 175.510 -0.108 0.000 1.355 40 N CA -0.774 52.138 53.050 -0.230 0.000 0.803 40 N CB 1.117 39.496 38.487 -0.181 0.000 1.465 40 N HN -0.006 nan 8.380 nan 0.000 0.591 41 D N 0.489 120.848 120.400 -0.067 0.000 2.127 41 D HA -0.199 4.441 4.640 0.000 0.000 0.190 41 D C 1.053 177.337 176.300 -0.027 0.000 1.000 41 D CA 1.732 55.709 54.000 -0.038 0.000 0.839 41 D CB -0.520 40.267 40.800 -0.022 0.000 0.955 41 D HN 0.506 nan 8.370 nan 0.000 0.446 42 D N 0.133 120.521 120.400 -0.020 0.000 2.106 42 D HA -0.118 4.522 4.640 0.000 0.000 0.191 42 D C 2.325 178.622 176.300 -0.006 0.000 0.997 42 D CA 0.564 54.561 54.000 -0.005 0.000 0.834 42 D CB -0.580 40.221 40.800 0.002 0.000 0.956 42 D HN 0.076 nan 8.370 nan 0.000 0.448 43 V N 0.721 120.620 119.914 -0.025 0.000 2.392 43 V HA -0.250 3.870 4.120 0.000 0.000 0.249 43 V C 2.302 178.384 176.094 -0.019 0.000 1.059 43 V CA 1.625 63.910 62.300 -0.026 0.000 1.051 43 V CB -0.335 31.456 31.823 -0.054 0.000 0.658 43 V HN 0.148 nan 8.190 nan 0.000 0.455 44 K N -0.140 120.242 120.400 -0.030 0.000 2.097 44 K HA -0.207 4.113 4.320 0.000 0.000 0.205 44 K C 2.178 178.776 176.600 -0.003 0.000 1.050 44 K CA 1.526 57.803 56.287 -0.017 0.000 0.938 44 K CB -0.146 32.337 32.500 -0.027 0.000 0.718 44 K HN 0.410 nan 8.250 nan 0.000 0.442 45 E N 0.725 120.924 120.200 -0.002 0.000 2.150 45 E HA -0.092 4.258 4.350 0.000 0.000 0.193 45 E C 1.636 178.242 176.600 0.010 0.000 0.985 45 E CA 1.335 57.737 56.400 0.003 0.000 0.814 45 E CB -0.069 29.636 29.700 0.008 0.000 0.752 45 E HN 0.275 nan 8.360 nan 0.000 0.466 46 A N 0.869 123.703 122.820 0.023 0.000 1.897 46 A HA -0.060 4.260 4.320 0.000 0.000 0.215 46 A C 2.110 179.674 177.584 -0.033 0.000 1.181 46 A CA 1.184 53.242 52.037 0.034 0.000 0.620 46 A CB -0.522 18.534 19.000 0.092 0.000 0.821 46 A HN 0.331 nan 8.150 nan 0.000 0.443 47 I N -0.151 120.424 120.570 0.008 0.000 2.315 47 I HA -0.249 3.921 4.170 0.000 0.000 0.251 47 I C 2.489 178.629 176.117 0.039 0.000 1.125 47 I CA 1.764 63.094 61.300 0.050 0.000 1.392 47 I CB -1.099 36.950 38.000 0.081 0.000 1.065 47 I HN 0.428 nan 8.210 nan 0.000 0.424 48 R N 1.094 121.588 120.500 -0.011 0.000 2.115 48 R HA -0.079 4.262 4.340 0.000 0.000 0.230 48 R C 2.172 178.410 176.300 -0.103 0.000 1.111 48 R CA 0.906 56.973 56.100 -0.055 0.000 0.976 48 R CB 0.039 30.314 30.300 -0.042 0.000 0.870 48 R HN 0.312 nan 8.270 nan 0.000 0.445 49 R N 0.085 120.509 120.500 -0.127 0.000 2.313 49 R HA 0.123 4.463 4.340 0.000 0.000 0.199 49 R C 0.122 176.206 176.300 -0.360 0.000 0.958 49 R CA -0.046 55.952 56.100 -0.170 0.000 1.047 49 R CB 0.040 30.307 30.300 -0.055 0.000 0.955 49 R HN 0.121 nan 8.270 nan 0.000 0.481 50 L N 2.270 123.270 121.223 -0.372 0.000 2.439 50 L HA 0.197 4.537 4.340 0.000 0.000 0.269 50 L C -1.957 174.822 176.870 -0.151 0.000 1.179 50 L CA -2.073 52.545 54.840 -0.369 0.000 0.828 50 L CB -0.059 41.904 42.059 -0.161 0.000 1.106 50 L HN -0.174 nan 8.230 nan 0.000 0.467 51 P HA 0.099 nan 4.420 nan 0.000 0.274 51 P C 0.388 177.687 177.300 -0.002 0.000 1.237 51 P CA -0.500 62.590 63.100 -0.018 0.000 0.793 51 P CB 0.692 32.412 31.700 0.033 0.000 0.977 52 E N 1.329 121.524 120.200 -0.008 0.000 2.048 52 E HA -0.304 4.046 4.350 0.000 0.000 0.202 52 E C 1.604 178.236 176.600 0.053 0.000 1.021 52 E CA 2.347 58.755 56.400 0.014 0.000 0.825 52 E CB -0.537 29.160 29.700 -0.006 0.000 0.756 52 E HN 0.668 nan 8.360 nan 0.000 0.454 53 N N 0.591 119.305 118.700 0.023 0.000 2.061 53 N HA -0.204 4.536 4.740 0.000 0.000 0.193 53 N C 2.213 177.715 175.510 -0.013 0.000 1.030 53 N CA 1.360 54.416 53.050 0.009 0.000 0.856 53 N CB -0.588 37.899 38.487 -0.001 0.000 1.023 53 N HN 0.083 nan 8.380 nan 0.000 0.424 54 L N -0.688 120.517 121.223 -0.030 0.000 1.970 54 L HA -0.211 4.129 4.340 0.000 0.000 0.212 54 L C 2.614 179.411 176.870 -0.122 0.000 1.071 54 L CA 1.728 56.490 54.840 -0.131 0.000 0.751 54 L CB -0.955 41.025 42.059 -0.133 0.000 0.889 54 L HN 0.207 nan 8.230 nan 0.000 0.432 55 Y N 1.327 121.543 120.300 -0.139 0.000 2.102 55 Y HA -0.382 4.168 4.550 0.000 0.000 0.280 55 Y C 2.420 178.278 175.900 -0.070 0.000 1.178 55 Y CA 2.136 60.176 58.100 -0.101 0.000 1.146 55 Y CB -0.272 38.140 38.460 -0.079 0.000 0.968 55 Y HN 0.281 nan 8.280 nan 0.000 0.504 56 D N -0.052 120.414 120.400 0.110 0.000 2.117 56 D HA -0.173 4.467 4.640 0.000 0.000 0.197 56 D C 1.731 178.014 176.300 -0.029 0.000 0.987 56 D CA 1.615 55.644 54.000 0.047 0.000 0.829 56 D CB -0.449 40.395 40.800 0.074 0.000 0.961 56 D HN 0.470 nan 8.370 nan 0.000 0.460 57 D N 0.475 120.845 120.400 -0.050 0.000 2.097 57 D HA -0.146 4.494 4.640 0.000 0.000 0.195 57 D C 2.039 178.291 176.300 -0.080 0.000 0.989 57 D CA 0.617 54.596 54.000 -0.035 0.000 0.827 57 D CB -0.283 40.468 40.800 -0.083 0.000 0.966 57 D HN 0.226 nan 8.370 nan 0.000 0.456 58 R N 0.964 121.335 120.500 -0.215 0.000 2.091 58 R HA -0.127 4.213 4.340 0.000 0.000 0.238 58 R C 2.010 178.195 176.300 -0.192 0.000 1.136 58 R CA 1.124 57.095 56.100 -0.216 0.000 0.959 58 R CB -0.361 29.790 30.300 -0.249 0.000 0.856 58 R HN 0.039 nan 8.270 nan 0.000 0.437 59 V N 0.823 120.582 119.914 -0.258 0.000 2.295 59 V HA -0.234 3.886 4.120 0.000 0.000 0.246 59 V C 2.084 178.149 176.094 -0.050 0.000 1.049 59 V CA 2.076 64.256 62.300 -0.200 0.000 1.024 59 V CB -0.643 31.049 31.823 -0.217 0.000 0.648 59 V HN 0.372 nan 8.190 nan 0.000 0.447 60 F N 0.515 120.395 119.950 -0.117 0.000 2.171 60 F HA -0.161 4.366 4.527 0.000 0.000 0.300 60 F C 2.581 178.347 175.800 -0.056 0.000 1.090 60 F CA 1.574 59.532 58.000 -0.069 0.000 1.293 60 F CB -0.071 38.898 39.000 -0.051 0.000 1.013 60 F HN -0.049 nan 8.300 nan 0.000 0.486 61 R N 0.591 120.976 120.500 -0.192 0.000 2.075 61 R HA -0.164 4.176 4.340 0.000 0.000 0.230 61 R C 2.237 178.375 176.300 -0.270 0.000 1.140 61 R CA 2.270 58.217 56.100 -0.255 0.000 0.928 61 R CB -0.671 29.574 30.300 -0.092 0.000 0.834 61 R HN 0.329 nan 8.270 nan 0.000 0.429 62 I N 0.999 121.462 120.570 -0.178 0.000 2.399 62 I HA -0.331 3.839 4.170 0.000 0.000 0.254 62 I C 2.287 178.303 176.117 -0.168 0.000 1.146 62 I CA 1.385 62.596 61.300 -0.149 0.000 1.412 62 I CB -0.309 37.621 38.000 -0.115 0.000 1.076 62 I HN 0.224 nan 8.210 nan 0.000 0.432 63 K N 0.609 120.881 120.400 -0.213 0.000 2.062 63 K HA -0.174 4.146 4.320 0.000 0.000 0.205 63 K C 2.286 178.740 176.600 -0.243 0.000 1.051 63 K CA 1.061 57.238 56.287 -0.184 0.000 0.941 63 K CB -0.113 32.315 32.500 -0.121 0.000 0.719 63 K HN 0.163 nan 8.250 nan 0.000 0.440 64 R N 0.733 120.970 120.500 -0.437 0.000 2.096 64 R HA -0.122 4.218 4.340 0.000 0.000 0.235 64 R C 2.009 178.187 176.300 -0.204 0.000 1.127 64 R CA 1.483 57.348 56.100 -0.392 0.000 0.968 64 R CB -0.152 29.791 30.300 -0.595 0.000 0.861 64 R HN 0.168 nan 8.270 nan 0.000 0.440 65 A N 0.740 123.452 122.820 -0.180 0.000 1.854 65 A HA -0.051 4.269 4.320 0.000 0.000 0.214 65 A C 2.157 179.685 177.584 -0.094 0.000 1.192 65 A CA 1.090 53.058 52.037 -0.116 0.000 0.611 65 A CB -0.632 18.307 19.000 -0.102 0.000 0.832 65 A HN 0.335 nan 8.150 nan 0.000 0.442 66 L N -0.220 120.947 121.223 -0.094 0.000 2.129 66 L HA -0.263 4.077 4.340 0.000 0.000 0.212 66 L C 2.344 179.177 176.870 -0.061 0.000 1.087 66 L CA 1.932 56.730 54.840 -0.070 0.000 0.757 66 L CB -0.572 41.448 42.059 -0.064 0.000 0.896 66 L HN 0.610 nan 8.230 nan 0.000 0.434 67 D N -0.017 120.340 120.400 -0.072 0.000 2.084 67 D HA -0.170 4.471 4.640 0.000 0.000 0.196 67 D C 2.292 178.566 176.300 -0.043 0.000 0.985 67 D CA 1.071 55.040 54.000 -0.052 0.000 0.826 67 D CB 0.005 40.773 40.800 -0.053 0.000 0.978 67 D HN 0.153 nan 8.370 nan 0.000 0.456 68 L N 0.235 121.427 121.223 -0.053 0.000 1.971 68 L HA -0.235 4.105 4.340 0.000 0.000 0.215 68 L C 2.657 179.502 176.870 -0.042 0.000 1.072 68 L CA 1.616 56.431 54.840 -0.042 0.000 0.758 68 L CB -0.987 41.042 42.059 -0.050 0.000 0.889 68 L HN 0.150 nan 8.230 nan 0.000 0.433 69 S N 0.098 115.767 115.700 -0.051 0.000 2.407 69 S HA -0.284 4.186 4.470 0.000 0.000 0.235 69 S C 1.999 176.577 174.600 -0.037 0.000 1.036 69 S CA 2.102 60.273 58.200 -0.048 0.000 1.013 69 S CB -0.290 62.880 63.200 -0.051 0.000 0.820 69 S HN 0.490 nan 8.310 nan 0.000 0.476 70 M N -0.198 119.382 119.600 -0.033 0.000 2.236 70 M HA 0.203 4.683 4.480 0.000 0.000 0.266 70 M C 2.008 178.296 176.300 -0.019 0.000 1.070 70 M CA 1.333 56.618 55.300 -0.024 0.000 1.137 70 M CB -0.246 32.341 32.600 -0.021 0.000 1.378 70 M HN 0.015 nan 8.290 nan 0.000 0.426 71 R N 0.327 120.816 120.500 -0.018 0.000 2.313 71 R HA 0.123 4.463 4.340 0.000 0.000 0.199 71 R C 0.281 176.573 176.300 -0.014 0.000 0.958 71 R CA 0.330 56.422 56.100 -0.012 0.000 1.047 71 R CB -0.094 30.201 30.300 -0.008 0.000 0.955 71 R HN 0.571 nan 8.270 nan 0.000 0.481 72 Q N -0.092 119.695 119.800 -0.022 0.000 2.481 72 Q HA -0.237 4.103 4.340 0.000 0.000 0.272 72 Q C -0.556 175.430 176.000 -0.023 0.000 1.157 72 Q CA 0.850 56.637 55.803 -0.026 0.000 0.935 72 Q CB -0.498 28.226 28.738 -0.024 0.000 1.338 72 Q HN 0.288 nan 8.270 nan 0.000 0.494 73 Q N -0.526 119.262 119.800 -0.019 0.000 2.527 73 Q HA 0.827 5.167 4.340 0.000 0.000 0.220 73 Q C 0.412 176.401 176.000 -0.018 0.000 1.014 73 Q CA -0.253 55.545 55.803 -0.008 0.000 0.978 73 Q CB 1.300 30.042 28.738 0.006 0.000 1.245 73 Q HN 0.422 nan 8.270 nan 0.000 0.513 74 I N -3.283 117.292 120.570 0.008 0.000 3.334 74 I HA 0.456 4.627 4.170 0.000 0.000 0.316 74 I C -1.152 175.022 176.117 0.096 0.000 1.251 74 I CA -1.143 60.160 61.300 0.005 0.000 0.929 74 I CB 1.306 39.280 38.000 -0.043 0.000 1.317 74 I HN 0.327 nan 8.210 nan 0.000 0.479 75 L N 1.827 123.148 121.223 0.163 0.000 2.418 75 L HA 0.517 4.857 4.340 0.000 0.000 0.265 75 L C -2.171 174.927 176.870 0.380 0.000 1.143 75 L CA -1.507 53.483 54.840 0.250 0.000 0.809 75 L CB 0.575 42.803 42.059 0.281 0.000 1.124 75 L HN 0.393 nan 8.230 nan 0.000 0.456 76 P HA -0.085 nan 4.420 nan 0.000 0.266 76 P C 0.089 177.311 177.300 -0.130 0.000 1.186 76 P CA 0.149 63.291 63.100 0.069 0.000 0.767 76 P CB 0.458 32.166 31.700 0.012 0.000 0.820 77 K N 3.394 123.513 120.400 -0.469 0.000 2.103 77 K HA -0.209 4.111 4.320 0.000 0.000 0.207 77 K C 1.450 177.454 176.600 -0.993 0.000 1.048 77 K CA 1.492 56.907 56.287 -1.452 0.000 0.930 77 K CB -0.020 31.794 32.500 -1.143 0.000 0.716 77 K HN 0.520 nan 8.250 nan 0.000 0.444 78 E N 0.393 120.326 120.200 -0.445 0.000 2.516 78 E HA -0.181 4.169 4.350 0.000 0.000 0.199 78 E C 0.501 177.032 176.600 -0.115 0.000 1.069 78 E CA 0.930 57.187 56.400 -0.238 0.000 0.876 78 E CB 0.112 29.727 29.700 -0.141 0.000 0.843 78 E HN 0.500 nan 8.360 nan 0.000 0.530 79 Q N -0.198 119.554 119.800 -0.080 0.000 2.159 79 Q HA 0.131 4.471 4.340 0.000 0.000 0.217 79 Q C -0.577 175.575 176.000 0.253 0.000 0.818 79 Q CA -0.520 55.334 55.803 0.085 0.000 1.008 79 Q CB 0.332 29.132 28.738 0.103 0.000 1.148 79 Q HN 0.152 nan 8.270 nan 0.000 0.491 80 W N 2.250 123.575 121.300 0.043 0.000 2.161 80 W HA 0.131 4.791 4.660 0.000 0.000 0.344 80 W C 0.671 177.245 176.519 0.091 0.000 1.262 80 W CA -0.933 56.444 57.345 0.054 0.000 1.270 80 W CB 0.042 29.526 29.460 0.041 0.000 1.126 80 W HN -0.114 nan 8.180 nan 0.000 0.598 81 T N 0.820 115.599 114.554 0.375 0.000 2.738 81 T HA 0.217 4.567 4.350 0.000 0.000 0.293 81 T C -0.009 174.922 174.700 0.385 0.000 0.913 81 T CA -0.699 61.598 62.100 0.329 0.000 1.103 81 T CB 0.052 69.115 68.868 0.324 0.000 0.880 81 T HN 0.112 nan 8.240 nan 0.000 0.526 82 K N 3.231 123.784 120.400 0.255 0.000 2.378 82 K HA 0.100 4.420 4.320 0.000 0.000 0.288 82 K C 0.135 176.782 176.600 0.077 0.000 1.057 82 K CA -0.562 55.838 56.287 0.187 0.000 0.971 82 K CB 0.308 32.877 32.500 0.116 0.000 0.975 82 K HN 0.681 nan 8.250 nan 0.000 0.475 83 Y N 3.632 123.765 120.300 -0.278 0.000 2.960 83 Y HA -0.309 4.241 4.550 0.000 0.000 0.345 83 Y C 1.417 177.143 175.900 -0.291 0.000 1.277 83 Y CA 1.772 59.411 58.100 -0.767 0.000 1.508 83 Y CB 0.389 38.315 38.460 -0.891 0.000 1.317 83 Y HN 0.995 nan 8.280 nan 0.000 0.639 84 E N 0.234 119.949 120.200 -0.809 0.000 4.278 84 E HA -0.377 3.973 4.350 0.000 0.000 0.339 84 E C 0.162 176.649 176.600 -0.188 0.000 0.624 84 E CA 1.810 57.944 56.400 -0.444 0.000 1.405 84 E CB -1.608 28.000 29.700 -0.154 0.000 1.797 84 E HN 0.883 nan 8.360 nan 0.000 0.400 85 E N 1.091 121.222 120.200 -0.114 0.000 2.501 85 E HA 0.088 4.438 4.350 0.000 0.000 0.201 85 E C -0.300 176.303 176.600 0.006 0.000 1.016 85 E CA -0.012 56.373 56.400 -0.024 0.000 0.920 85 E CB 0.289 30.004 29.700 0.025 0.000 1.023 85 E HN 0.247 nan 8.360 nan 0.000 0.474 86 D N 2.388 122.761 120.400 -0.045 0.000 2.365 86 D HA 0.021 4.661 4.640 0.000 0.000 0.237 86 D C -0.566 175.754 176.300 0.033 0.000 1.190 86 D CA -0.069 53.959 54.000 0.047 0.000 0.867 86 D CB 0.509 41.356 40.800 0.078 0.000 1.050 86 D HN -0.064 nan 8.370 nan 0.000 0.491 87 K N 2.411 122.871 120.400 0.101 0.000 2.297 87 K HA 0.094 4.414 4.320 0.000 0.000 0.286 87 K C 0.332 176.997 176.600 0.108 0.000 1.053 87 K CA -0.459 55.896 56.287 0.113 0.000 0.940 87 K CB 1.382 33.980 32.500 0.164 0.000 1.019 87 K HN 0.113 nan 8.250 nan 0.000 0.475 88 S N 3.059 118.779 115.700 0.032 0.000 3.324 88 S HA 0.016 4.486 4.470 0.000 0.000 0.229 88 S C 1.069 175.633 174.600 -0.061 0.000 1.417 88 S CA -0.550 57.615 58.200 -0.058 0.000 1.211 88 S CB -0.697 62.479 63.200 -0.039 0.000 1.157 88 S HN 0.594 nan 8.310 nan 0.000 0.491 89 Y N -0.170 120.168 120.300 0.064 0.000 2.465 89 Y HA -0.016 4.534 4.550 0.000 0.000 0.289 89 Y C 1.531 177.545 175.900 0.189 0.000 1.150 89 Y CA 0.772 58.938 58.100 0.111 0.000 1.293 89 Y CB -0.192 38.326 38.460 0.096 0.000 0.977 89 Y HN 0.478 nan 8.280 nan 0.000 0.556 90 L N 0.440 121.506 121.223 -0.262 0.000 2.515 90 L HA 0.176 4.516 4.340 0.000 0.000 0.223 90 L C 1.963 178.881 176.870 0.081 0.000 1.079 90 L CA 0.801 55.654 54.840 0.021 0.000 0.857 90 L CB -0.580 41.350 42.059 -0.214 0.000 1.050 90 L HN 0.195 nan 8.230 nan 0.000 0.476 91 E N 0.539 120.721 120.200 -0.029 0.000 2.065 91 E HA -0.230 4.120 4.350 0.000 0.000 0.201 91 E C -0.599 175.995 176.600 -0.010 0.000 1.016 91 E CA 2.066 58.455 56.400 -0.018 0.000 0.818 91 E CB -1.004 28.674 29.700 -0.037 0.000 0.749 91 E HN 0.460 nan 8.360 nan 0.000 0.453 92 P HA -0.171 nan 4.420 nan 0.000 0.215 92 P C 0.885 178.083 177.300 -0.168 0.000 1.153 92 P CA 1.467 64.469 63.100 -0.164 0.000 0.853 92 P CB -0.202 31.315 31.700 -0.305 0.000 0.788 93 Y N -0.903 119.408 120.300 0.018 0.000 2.184 93 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 93 Y C 2.618 178.523 175.900 0.009 0.000 1.129 93 Y CA 0.634 58.746 58.100 0.021 0.000 1.144 93 Y CB -1.295 37.188 38.460 0.039 0.000 0.995 93 Y HN -0.173 nan 8.280 nan 0.000 0.513 94 L N 0.530 121.850 121.223 0.161 0.000 2.079 94 L HA -0.264 4.076 4.340 0.000 0.000 0.210 94 L C 2.519 179.417 176.870 0.047 0.000 1.081 94 L CA 1.717 56.605 54.840 0.081 0.000 0.752 94 L CB -0.340 41.745 42.059 0.043 0.000 0.896 94 L HN 0.278 nan 8.230 nan 0.000 0.433 95 K N -0.199 120.218 120.400 0.027 0.000 2.103 95 K HA -0.241 4.079 4.320 0.000 0.000 0.204 95 K C 1.912 178.519 176.600 0.012 0.000 1.052 95 K CA 1.377 57.669 56.287 0.009 0.000 0.945 95 K CB 0.169 32.663 32.500 -0.010 0.000 0.722 95 K HN 0.164 nan 8.250 nan 0.000 0.443 96 E N 0.540 120.747 120.200 0.013 0.000 2.107 96 E HA -0.086 4.264 4.350 0.000 0.000 0.191 96 E C 1.801 178.420 176.600 0.032 0.000 0.982 96 E CA 0.830 57.239 56.400 0.016 0.000 0.809 96 E CB -0.111 29.593 29.700 0.007 0.000 0.756 96 E HN 0.035 nan 8.360 nan 0.000 0.459 97 V N 0.531 120.475 119.914 0.049 0.000 2.427 97 V HA -0.216 3.904 4.120 0.000 0.000 0.248 97 V C 2.312 178.424 176.094 0.031 0.000 1.051 97 V CA 1.652 63.979 62.300 0.044 0.000 1.048 97 V CB -0.373 31.480 31.823 0.051 0.000 0.666 97 V HN 0.289 nan 8.190 nan 0.000 0.456 98 I N -0.711 119.876 120.570 0.028 0.000 2.252 98 I HA -0.215 3.955 4.170 0.000 0.000 0.245 98 I C 2.712 178.844 176.117 0.025 0.000 1.102 98 I CA 1.443 62.757 61.300 0.024 0.000 1.385 98 I CB -0.399 37.614 38.000 0.021 0.000 1.064 98 I HN 0.179 nan 8.210 nan 0.000 0.414 99 R N 0.884 121.398 120.500 0.024 0.000 2.083 99 R HA -0.208 4.132 4.340 0.000 0.000 0.237 99 R C 2.159 178.478 176.300 0.033 0.000 1.137 99 R CA 1.964 58.080 56.100 0.026 0.000 0.951 99 R CB -0.401 29.912 30.300 0.021 0.000 0.851 99 R HN 0.577 nan 8.270 nan 0.000 0.434 100 E N 0.197 120.414 120.200 0.028 0.000 2.152 100 E HA -0.177 4.173 4.350 0.000 0.000 0.192 100 E C 2.041 178.658 176.600 0.028 0.000 0.983 100 E CA 0.523 56.938 56.400 0.025 0.000 0.818 100 E CB -0.231 29.478 29.700 0.014 0.000 0.758 100 E HN 0.237 nan 8.360 nan 0.000 0.467 101 R N 1.704 122.220 120.500 0.028 0.000 2.066 101 R HA -0.090 4.250 4.340 0.000 0.000 0.232 101 R C 2.122 178.448 176.300 0.044 0.000 1.131 101 R CA 1.395 57.513 56.100 0.030 0.000 0.955 101 R CB 0.046 30.361 30.300 0.025 0.000 0.851 101 R HN 0.035 nan 8.270 nan 0.000 0.432 102 K N 0.273 120.700 120.400 0.044 0.000 2.097 102 K HA -0.209 4.111 4.320 0.000 0.000 0.206 102 K C 2.022 178.670 176.600 0.080 0.000 1.049 102 K CA 1.622 57.940 56.287 0.052 0.000 0.933 102 K CB -0.100 32.425 32.500 0.042 0.000 0.717 102 K HN 0.343 nan 8.250 nan 0.000 0.442 103 E N 1.099 121.354 120.200 0.091 0.000 2.077 103 E HA -0.202 4.148 4.350 0.000 0.000 0.193 103 E C 2.028 178.760 176.600 0.220 0.000 0.989 103 E CA 1.093 57.587 56.400 0.156 0.000 0.800 103 E CB 0.174 29.953 29.700 0.131 0.000 0.746 103 E HN 0.186 nan 8.360 nan 0.000 0.452 104 R N 0.348 120.924 120.500 0.126 0.000 2.082 104 R HA -0.160 4.180 4.340 0.000 0.000 0.234 104 R C 2.421 178.814 176.300 0.155 0.000 1.136 104 R CA 1.841 58.013 56.100 0.119 0.000 0.935 104 R CB -0.308 30.021 30.300 0.049 0.000 0.842 104 R HN 0.229 nan 8.270 nan 0.000 0.430 105 E N 0.029 120.290 120.200 0.102 0.000 2.187 105 E HA -0.255 4.095 4.350 0.000 0.000 0.199 105 E C 1.804 178.459 176.600 0.092 0.000 1.004 105 E CA 1.444 57.893 56.400 0.083 0.000 0.813 105 E CB 0.033 29.767 29.700 0.056 0.000 0.736 105 E HN 0.198 nan 8.360 nan 0.000 0.468 106 E N -0.951 119.317 120.200 0.114 0.000 2.216 106 E HA -0.105 4.245 4.350 0.000 0.000 0.192 106 E C 1.155 177.794 176.600 0.066 0.000 0.988 106 E CA 0.659 57.103 56.400 0.072 0.000 0.834 106 E CB -0.079 29.659 29.700 0.064 0.000 0.772 106 E HN 0.324 nan 8.360 nan 0.000 0.479 107 W N 0.140 121.442 121.300 0.003 0.000 2.476 107 W HA 0.144 4.804 4.660 0.000 0.000 0.281 107 W C 2.006 178.526 176.519 0.002 0.000 1.230 107 W CA 1.164 58.510 57.345 0.002 0.000 1.287 107 W CB -0.112 29.349 29.460 0.002 0.000 1.108 107 W HN 0.070 nan 8.180 nan 0.000 0.567 108 A N -0.111 122.837 122.820 0.213 0.000 2.216 108 A HA -0.114 4.206 4.320 0.000 0.000 0.214 108 A C 1.736 179.359 177.584 0.064 0.000 1.160 108 A CA 1.148 53.264 52.037 0.131 0.000 0.725 108 A CB -0.447 18.613 19.000 0.100 0.000 0.784 108 A HN 0.333 nan 8.150 nan 0.000 0.472 109 K N 0.411 120.828 120.400 0.028 0.000 2.284 109 K HA 0.017 4.337 4.320 0.000 0.000 0.198 109 K C 0.780 177.363 176.600 -0.030 0.000 1.048 109 K CA 0.582 56.865 56.287 -0.005 0.000 0.987 109 K CB 0.073 32.561 32.500 -0.020 0.000 0.800 109 K HN 0.675 nan 8.250 nan 0.000 0.486 110 K N 0.000 120.361 120.400 -0.065 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 110 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543