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 3ms1_1_O DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.744 176.600 0.239 0.000 0.988 11 K CA 0.000 56.327 56.287 0.067 0.000 0.838 11 K CB 0.000 32.515 32.500 0.025 0.000 1.064 12 F N 2.116 122.046 119.950 -0.033 0.000 2.429 12 F HA 0.299 4.826 4.527 0.000 0.000 0.350 12 F C 0.472 176.258 175.800 -0.024 0.000 1.262 12 F CA -0.807 57.172 58.000 -0.036 0.000 0.975 12 F CB -0.419 38.557 39.000 -0.039 0.000 1.648 12 F HN 0.351 nan 8.300 nan 0.000 0.472 13 R N 0.829 121.207 120.500 -0.203 0.000 2.080 13 R HA -0.090 4.250 4.340 0.000 0.000 0.236 13 R C 1.811 178.092 176.300 -0.031 0.000 1.137 13 R CA 2.040 58.044 56.100 -0.159 0.000 0.943 13 R CB -0.591 29.634 30.300 -0.126 0.000 0.846 13 R HN 0.372 nan 8.270 nan 0.000 0.431 14 V N 1.547 121.464 119.914 0.005 0.000 2.324 14 V HA -0.305 3.815 4.120 0.000 0.000 0.250 14 V C 2.365 178.487 176.094 0.047 0.000 1.060 14 V CA 1.939 64.258 62.300 0.032 0.000 1.042 14 V CB -0.689 31.163 31.823 0.048 0.000 0.650 14 V HN 0.344 nan 8.190 nan 0.000 0.450 15 R N 0.609 121.155 120.500 0.077 0.000 2.096 15 R HA -0.173 4.167 4.340 0.000 0.000 0.240 15 R C 2.170 178.521 176.300 0.085 0.000 1.139 15 R CA 1.771 57.922 56.100 0.084 0.000 0.952 15 R CB -0.662 29.721 30.300 0.139 0.000 0.854 15 R HN 0.584 nan 8.270 nan 0.000 0.436 16 N N 0.812 119.582 118.700 0.116 0.000 2.309 16 N HA -0.157 4.583 4.740 0.000 0.000 0.182 16 N C 1.817 177.353 175.510 0.044 0.000 1.018 16 N CA 0.824 53.927 53.050 0.089 0.000 0.876 16 N CB -0.246 38.297 38.487 0.094 0.000 0.972 16 N HN 0.316 nan 8.380 nan 0.000 0.434 17 R N 1.359 121.878 120.500 0.032 0.000 2.081 17 R HA -0.055 4.285 4.340 0.000 0.000 0.235 17 R C 1.748 178.063 176.300 0.026 0.000 1.131 17 R CA 1.213 57.327 56.100 0.022 0.000 0.960 17 R CB -0.055 30.256 30.300 0.019 0.000 0.856 17 R HN 0.054 nan 8.270 nan 0.000 0.436 18 I N 0.925 121.513 120.570 0.030 0.000 2.617 18 I HA -0.113 4.057 4.170 0.000 0.000 0.256 18 I C 1.850 177.981 176.117 0.023 0.000 1.167 18 I CA 1.076 62.392 61.300 0.028 0.000 1.469 18 I CB -1.109 36.907 38.000 0.025 0.000 1.098 18 I HN 0.185 nan 8.210 nan 0.000 0.436 19 K N 1.426 121.840 120.400 0.024 0.000 2.032 19 K HA -0.140 4.180 4.320 0.000 0.000 0.209 19 K C 2.182 178.793 176.600 0.018 0.000 1.048 19 K CA 1.501 57.800 56.287 0.020 0.000 0.927 19 K CB -0.195 32.321 32.500 0.027 0.000 0.712 19 K HN 0.334 nan 8.250 nan 0.000 0.441 20 R N 0.197 120.709 120.500 0.019 0.000 2.276 20 R HA 0.000 4.340 4.340 0.000 0.000 0.203 20 R C 2.087 178.396 176.300 0.015 0.000 1.017 20 R CA 0.800 56.909 56.100 0.015 0.000 1.010 20 R CB -0.100 30.208 30.300 0.014 0.000 0.900 20 R HN 0.194 nan 8.270 nan 0.000 0.469 21 T N -0.263 114.301 114.554 0.017 0.000 2.674 21 T HA -0.016 4.334 4.350 0.000 0.000 0.265 21 T C 1.178 175.888 174.700 0.017 0.000 1.039 21 T CA 1.480 63.590 62.100 0.018 0.000 1.150 21 T CB 0.030 68.912 68.868 0.023 0.000 0.864 21 T HN 0.590 nan 8.240 nan 0.000 0.427 22 G N -0.195 108.615 108.800 0.017 0.000 2.623 22 G HA2 0.449 4.409 3.960 0.000 0.000 0.085 22 G HA3 0.449 4.409 3.960 0.000 0.000 0.085 22 G C -1.378 173.531 174.900 0.015 0.000 1.116 22 G CA -0.859 44.251 45.100 0.016 0.000 1.200 22 G HN 0.211 nan 8.290 nan 0.000 0.556 23 R N -0.596 119.914 120.500 0.017 0.000 2.902 23 R HA 0.739 5.079 4.340 0.000 0.000 0.258 23 R C -0.436 175.876 176.300 0.020 0.000 1.071 23 R CA -0.840 55.269 56.100 0.016 0.000 1.024 23 R CB 1.424 31.733 30.300 0.015 0.000 1.184 23 R HN 0.654 nan 8.270 nan 0.000 0.492 24 L N 0.756 121.990 121.223 0.018 0.000 3.573 24 L HA -0.241 4.099 4.340 0.000 0.000 0.578 24 L C 0.231 177.117 176.870 0.027 0.000 1.299 24 L CA 0.168 55.022 54.840 0.023 0.000 0.914 24 L CB -1.434 40.642 42.059 0.029 0.000 1.563 24 L HN 0.658 nan 8.230 nan 0.000 0.860 25 R N 1.363 121.872 120.500 0.015 0.000 2.738 25 R HA 0.469 4.809 4.340 0.000 0.000 0.268 25 R C 0.108 176.409 176.300 0.002 0.000 1.062 25 R CA -0.446 55.656 56.100 0.003 0.000 1.158 25 R CB 0.669 30.961 30.300 -0.014 0.000 1.046 25 R HN 0.429 nan 8.270 nan 0.000 0.493 26 L N 3.042 124.248 121.223 -0.030 0.000 2.556 26 L HA 0.250 4.590 4.340 0.000 0.000 0.243 26 L C -0.868 175.937 176.870 -0.107 0.000 1.331 26 L CA -0.275 54.552 54.840 -0.021 0.000 0.927 26 L CB 1.302 43.402 42.059 0.068 0.000 1.219 26 L HN 0.668 nan 8.230 nan 0.000 0.490 27 S N 1.560 117.231 115.700 -0.048 0.000 2.560 27 S HA 0.058 4.528 4.470 0.000 0.000 0.323 27 S C 0.396 175.027 174.600 0.053 0.000 1.191 27 S CA -0.194 57.990 58.200 -0.027 0.000 1.231 27 S CB 0.174 63.376 63.200 0.004 0.000 1.224 27 S HN 0.317 nan 8.310 nan 0.000 0.545 28 V N 5.908 125.834 119.914 0.021 0.000 2.162 28 V HA 0.180 4.300 4.120 0.000 0.000 0.255 28 V C -0.119 176.153 176.094 0.296 0.000 1.304 28 V CA -0.419 61.973 62.300 0.155 0.000 1.198 28 V CB -1.084 30.833 31.823 0.158 0.000 1.333 28 V HN 0.741 nan 8.190 nan 0.000 0.493 29 F N 5.989 126.056 119.950 0.194 0.000 2.421 29 F HA 0.632 5.159 4.527 -0.000 0.000 0.358 29 F C 0.612 176.586 175.800 0.290 0.000 1.115 29 F CA -0.895 57.268 58.000 0.272 0.000 1.160 29 F CB 0.483 39.553 39.000 0.117 0.000 1.123 29 F HN 0.512 nan 8.300 nan 0.000 0.508 30 R N 3.894 124.184 120.500 -0.350 0.000 2.604 30 R HA 0.637 4.977 4.340 0.000 0.000 0.287 30 R C -0.632 175.373 176.300 -0.491 0.000 0.970 30 R CA -0.776 55.135 56.100 -0.315 0.000 0.946 30 R CB 1.367 31.438 30.300 -0.381 0.000 1.127 30 R HN 0.507 nan 8.270 nan 0.000 0.473 31 S N 1.367 117.012 115.700 -0.091 0.000 2.707 31 S HA 0.296 4.766 4.470 0.000 0.000 0.276 31 S C 1.050 175.639 174.600 -0.019 0.000 1.179 31 S CA -0.996 57.196 58.200 -0.012 0.000 0.992 31 S CB 0.397 63.712 63.200 0.190 0.000 1.030 31 S HN 0.669 nan 8.310 nan 0.000 0.554 32 L N 1.173 122.410 121.223 0.022 0.000 2.353 32 L HA 0.032 4.372 4.340 0.000 0.000 0.220 32 L C 2.251 179.147 176.870 0.043 0.000 1.133 32 L CA 1.036 55.888 54.840 0.020 0.000 0.798 32 L CB -0.249 41.832 42.059 0.036 0.000 0.922 32 L HN 0.575 nan 8.230 nan 0.000 0.445 33 K N -1.922 118.549 120.400 0.120 0.000 2.585 33 K HA 0.142 4.462 4.320 0.000 0.000 0.210 33 K C 0.536 177.187 176.600 0.085 0.000 1.504 33 K CA 0.049 56.401 56.287 0.109 0.000 1.029 33 K CB 0.714 33.304 32.500 0.151 0.000 1.332 33 K HN 0.268 nan 8.250 nan 0.000 0.569 34 H N -0.272 118.787 119.070 -0.019 0.000 2.500 34 H HA 0.350 4.906 4.556 0.000 0.000 0.351 34 H C -0.573 174.704 175.328 -0.086 0.000 1.281 34 H CA -0.569 55.432 56.048 -0.078 0.000 1.368 34 H CB 1.685 31.421 29.762 -0.043 0.000 1.616 34 H HN -0.042 nan 8.280 nan 0.000 0.591 35 I N 1.553 122.090 120.570 -0.055 0.000 2.602 35 I HA 0.112 4.282 4.170 0.000 0.000 0.274 35 I C -1.664 174.452 176.117 -0.002 0.000 1.191 35 I CA -0.267 61.036 61.300 0.005 0.000 1.068 35 I CB -0.375 37.604 38.000 -0.034 0.000 1.274 35 I HN 0.314 nan 8.210 nan 0.000 0.485 36 Y N 4.948 125.343 120.300 0.157 0.000 2.295 36 Y HA 0.817 5.367 4.550 0.000 0.000 0.331 36 Y C 0.854 176.840 175.900 0.144 0.000 1.311 36 Y CA -0.207 57.992 58.100 0.164 0.000 1.430 36 Y CB 0.930 39.522 38.460 0.220 0.000 1.339 36 Y HN 0.684 nan 8.280 nan 0.000 0.552 37 A N 1.094 124.082 122.820 0.280 0.000 2.512 37 A HA 0.682 5.002 4.320 0.000 0.000 0.294 37 A C -1.652 176.019 177.584 0.145 0.000 1.054 37 A CA -0.908 51.243 52.037 0.191 0.000 0.756 37 A CB 1.011 20.104 19.000 0.154 0.000 1.293 37 A HN 0.620 nan 8.150 nan 0.000 0.395 38 Q N 1.499 121.366 119.800 0.112 0.000 2.372 38 Q HA 0.587 4.927 4.340 0.000 0.000 0.273 38 Q C -0.549 175.482 176.000 0.053 0.000 1.078 38 Q CA -0.580 55.269 55.803 0.076 0.000 0.806 38 Q CB 2.278 31.051 28.738 0.058 0.000 1.332 38 Q HN 0.587 nan 8.270 nan 0.000 0.435 39 I N 3.292 123.890 120.570 0.046 0.000 2.243 39 I HA 0.229 4.399 4.170 0.000 0.000 0.289 39 I C -0.358 175.772 176.117 0.023 0.000 1.140 39 I CA -0.069 61.253 61.300 0.037 0.000 1.289 39 I CB -0.819 37.206 38.000 0.042 0.000 1.498 39 I HN 0.640 nan 8.210 nan 0.000 0.561 40 I N 3.033 123.610 120.570 0.012 0.000 2.441 40 I HA 0.076 4.246 4.170 0.000 0.000 0.287 40 I C 0.351 176.469 176.117 0.002 0.000 1.049 40 I CA -0.104 61.197 61.300 0.002 0.000 1.381 40 I CB 0.932 38.925 38.000 -0.010 0.000 1.409 40 I HN 0.336 nan 8.210 nan 0.000 0.523 41 D N 5.405 125.806 120.400 0.002 0.000 2.280 41 D HA 0.236 4.876 4.640 0.000 0.000 0.236 41 D C -0.346 175.953 176.300 -0.002 0.000 1.082 41 D CA -0.347 53.655 54.000 0.003 0.000 0.834 41 D CB 0.955 41.759 40.800 0.006 0.000 1.100 41 D HN 0.324 nan 8.370 nan 0.000 0.486 42 D N 1.420 121.819 120.400 -0.002 0.000 2.314 42 D HA 0.103 4.743 4.640 0.000 0.000 0.252 42 D C 0.520 176.819 176.300 -0.003 0.000 1.295 42 D CA 0.117 54.114 54.000 -0.005 0.000 0.995 42 D CB 0.214 41.012 40.800 -0.003 0.000 1.125 42 D HN 0.638 nan 8.370 nan 0.000 0.537 43 E N -0.888 119.310 120.200 -0.004 0.000 2.971 43 E HA -0.365 3.985 4.350 0.000 0.000 0.278 43 E C 0.202 176.799 176.600 -0.004 0.000 1.009 43 E CA 1.372 57.770 56.400 -0.003 0.000 0.862 43 E CB -0.644 29.056 29.700 0.000 0.000 1.436 43 E HN 0.634 nan 8.360 nan 0.000 0.434 44 K N -3.899 116.497 120.400 -0.007 0.000 2.116 44 K HA 0.093 4.413 4.320 0.000 0.000 0.125 44 K C 0.598 177.192 176.600 -0.011 0.000 2.138 44 K CA 0.012 56.295 56.287 -0.008 0.000 1.184 44 K CB -0.248 32.249 32.500 -0.004 0.000 2.323 44 K HN 0.591 nan 8.250 nan 0.000 0.469 45 G N 1.739 110.531 108.800 -0.013 0.000 2.502 45 G HA2 -0.053 3.907 3.960 0.000 0.000 0.273 45 G HA3 -0.053 3.907 3.960 0.000 0.000 0.273 45 G C -0.581 174.310 174.900 -0.015 0.000 1.021 45 G CA 0.056 45.145 45.100 -0.018 0.000 1.333 45 G HN 0.299 nan 8.290 nan 0.000 0.508 46 V N 1.955 121.862 119.914 -0.010 0.000 2.655 46 V HA 0.538 4.658 4.120 0.000 0.000 0.301 46 V C 0.481 176.574 176.094 -0.002 0.000 1.082 46 V CA -0.512 61.785 62.300 -0.006 0.000 0.899 46 V CB 2.102 33.924 31.823 -0.003 0.000 1.014 46 V HN 0.689 nan 8.190 nan 0.000 0.429 47 T N 5.671 120.224 114.554 -0.001 0.000 2.897 47 T HA 0.525 4.875 4.350 0.000 0.000 0.294 47 T C 0.432 175.140 174.700 0.013 0.000 1.004 47 T CA -0.031 62.074 62.100 0.007 0.000 1.106 47 T CB 1.570 70.443 68.868 0.009 0.000 0.949 47 T HN 0.334 nan 8.240 nan 0.000 0.520 48 L N 2.694 123.929 121.223 0.019 0.000 3.058 48 L HA 0.347 4.687 4.340 0.000 0.000 0.179 48 L C 0.556 177.442 176.870 0.028 0.000 1.400 48 L CA 0.296 55.148 54.840 0.022 0.000 1.241 48 L CB -0.456 41.616 42.059 0.022 0.000 1.515 48 L HN 0.357 nan 8.230 nan 0.000 0.724 49 V N 1.383 121.317 119.914 0.033 0.000 2.387 49 V HA 0.205 4.325 4.120 0.000 0.000 0.260 49 V C 0.040 176.164 176.094 0.050 0.000 1.054 49 V CA -0.143 62.181 62.300 0.039 0.000 0.967 49 V CB 0.041 31.888 31.823 0.040 0.000 1.036 49 V HN 0.521 nan 8.190 nan 0.000 0.481 50 S N 3.730 119.461 115.700 0.052 0.000 2.497 50 S HA 0.598 5.068 4.470 0.000 0.000 0.176 50 S C 0.202 174.847 174.600 0.076 0.000 1.445 50 S CA -0.287 57.955 58.200 0.071 0.000 1.092 50 S CB 0.947 64.188 63.200 0.068 0.000 1.216 50 S HN 0.886 nan 8.310 nan 0.000 0.486 51 A N 2.530 125.393 122.820 0.071 0.000 2.544 51 A HA 0.580 4.900 4.320 0.000 0.000 0.301 51 A C 0.710 178.330 177.584 0.060 0.000 1.368 51 A CA -0.459 51.611 52.037 0.055 0.000 1.045 51 A CB -0.311 18.715 19.000 0.042 0.000 1.129 51 A HN 0.643 nan 8.150 nan 0.000 0.540 52 S N 1.183 116.915 115.700 0.053 0.000 2.617 52 S HA 0.358 4.828 4.470 0.000 0.000 0.259 52 S C 1.365 175.902 174.600 -0.105 0.000 1.301 52 S CA 0.085 58.282 58.200 -0.004 0.000 0.984 52 S CB 1.344 64.565 63.200 0.035 0.000 0.954 52 S HN 0.879 nan 8.310 nan 0.000 0.572 53 S N -0.594 114.949 115.700 -0.262 0.000 3.064 53 S HA 0.257 4.727 4.470 0.000 0.000 0.170 53 S C 1.573 176.029 174.600 -0.240 0.000 0.713 53 S CA -0.323 57.742 58.200 -0.225 0.000 0.891 53 S CB -0.740 62.316 63.200 -0.240 0.000 0.772 53 S HN 0.469 nan 8.310 nan 0.000 0.701 54 L N 2.003 123.012 121.223 -0.357 0.000 2.131 54 L HA 0.125 4.465 4.340 0.000 0.000 0.210 54 L C 2.051 178.803 176.870 -0.197 0.000 1.092 54 L CA 1.663 56.254 54.840 -0.415 0.000 0.759 54 L CB -1.736 39.681 42.059 -1.071 0.000 0.903 54 L HN 0.572 nan 8.230 nan 0.000 0.435 55 A N -1.378 121.389 122.820 -0.089 0.000 2.648 55 A HA 0.237 4.557 4.320 0.000 0.000 0.269 55 A C 1.344 178.941 177.584 0.022 0.000 1.392 55 A CA 0.222 52.298 52.037 0.064 0.000 1.019 55 A CB -0.245 18.898 19.000 0.239 0.000 1.009 55 A HN 0.335 nan 8.150 nan 0.000 0.565 56 L N -2.373 118.832 121.223 -0.030 0.000 2.681 56 L HA 0.477 4.817 4.340 0.000 0.000 0.163 56 L C 1.109 177.967 176.870 -0.019 0.000 1.188 56 L CA 1.460 56.291 54.840 -0.015 0.000 0.944 56 L CB 0.154 42.197 42.059 -0.027 0.000 1.835 56 L HN 0.226 nan 8.230 nan 0.000 0.510 57 K N -1.824 118.552 120.400 -0.040 0.000 2.469 57 K HA 0.139 4.459 4.320 0.000 0.000 0.143 57 K C -0.380 176.191 176.600 -0.049 0.000 2.062 57 K CA -0.105 56.162 56.287 -0.034 0.000 1.292 57 K CB 0.087 32.574 32.500 -0.022 0.000 2.267 57 K HN 0.085 nan 8.250 nan 0.000 0.535 58 L N 4.040 125.226 121.223 -0.063 0.000 2.489 58 L HA -0.018 4.322 4.340 0.000 0.000 0.285 58 L C 1.251 178.075 176.870 -0.077 0.000 1.259 58 L CA 0.768 55.568 54.840 -0.067 0.000 0.828 58 L CB 0.252 42.265 42.059 -0.077 0.000 1.094 58 L HN 0.297 nan 8.230 nan 0.000 0.524 59 K N 1.043 121.403 120.400 -0.066 0.000 2.353 59 K HA 0.334 4.654 4.320 0.000 0.000 0.191 59 K C 0.367 176.917 176.600 -0.082 0.000 1.102 59 K CA 0.347 56.596 56.287 -0.063 0.000 1.131 59 K CB -0.533 31.937 32.500 -0.049 0.000 1.566 59 K HN 0.649 nan 8.250 nan 0.000 0.490 60 G N 0.428 109.185 108.800 -0.072 0.000 3.025 60 G HA2 0.245 4.205 3.960 0.000 0.000 0.305 60 G HA3 0.245 4.205 3.960 0.000 0.000 0.305 60 G C -1.539 173.322 174.900 -0.064 0.000 1.568 60 G CA -0.551 44.501 45.100 -0.079 0.000 0.916 60 G HN 0.626 nan 8.290 nan 0.000 0.502 61 N N 2.291 120.949 118.700 -0.070 0.000 3.091 61 N HA 0.003 4.743 4.740 0.000 0.000 0.185 61 N C 1.671 177.142 175.510 -0.065 0.000 1.398 61 N CA -0.201 52.814 53.050 -0.059 0.000 0.938 61 N CB 0.216 38.673 38.487 -0.050 0.000 1.605 61 N HN 0.466 nan 8.380 nan 0.000 0.597 62 K N -1.195 119.162 120.400 -0.070 0.000 2.127 62 K HA -0.361 3.959 4.320 0.000 0.000 0.222 62 K C 1.449 178.006 176.600 -0.072 0.000 1.034 62 K CA 2.825 59.067 56.287 -0.074 0.000 0.955 62 K CB -1.400 31.060 32.500 -0.067 0.000 0.786 62 K HN 0.467 nan 8.250 nan 0.000 0.465 63 T N -0.415 114.098 114.554 -0.069 0.000 2.614 63 T HA -0.137 4.213 4.350 0.000 0.000 0.263 63 T C 1.831 176.492 174.700 -0.064 0.000 1.055 63 T CA 1.445 63.501 62.100 -0.073 0.000 1.162 63 T CB -0.436 68.385 68.868 -0.078 0.000 0.863 63 T HN 0.294 nan 8.240 nan 0.000 0.414 64 E N 0.921 121.087 120.200 -0.057 0.000 2.153 64 E HA -0.008 4.342 4.350 0.000 0.000 0.194 64 E C 2.294 178.865 176.600 -0.048 0.000 0.988 64 E CA 0.549 56.919 56.400 -0.049 0.000 0.811 64 E CB -0.766 28.907 29.700 -0.044 0.000 0.746 64 E HN 0.382 nan 8.360 nan 0.000 0.466 65 V N 0.642 120.522 119.914 -0.056 0.000 2.407 65 V HA -0.257 3.863 4.120 0.000 0.000 0.248 65 V C 2.159 178.221 176.094 -0.053 0.000 1.055 65 V CA 1.690 63.954 62.300 -0.061 0.000 1.049 65 V CB -0.758 31.016 31.823 -0.082 0.000 0.662 65 V HN 0.350 nan 8.190 nan 0.000 0.455 66 A N 0.507 123.297 122.820 -0.051 0.000 1.902 66 A HA -0.217 4.103 4.320 0.000 0.000 0.217 66 A C 2.358 179.929 177.584 -0.021 0.000 1.181 66 A CA 1.781 53.797 52.037 -0.035 0.000 0.623 66 A CB -0.455 18.521 19.000 -0.040 0.000 0.818 66 A HN 0.548 nan 8.150 nan 0.000 0.443 67 R N -0.370 120.112 120.500 -0.029 0.000 2.083 67 R HA -0.199 4.141 4.340 0.000 0.000 0.237 67 R C 2.445 178.737 176.300 -0.014 0.000 1.137 67 R CA 1.841 57.928 56.100 -0.022 0.000 0.951 67 R CB -0.490 29.792 30.300 -0.030 0.000 0.851 67 R HN 0.686 nan 8.270 nan 0.000 0.434 68 Q N 0.311 120.099 119.800 -0.020 0.000 2.046 68 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 68 Q C 2.312 178.306 176.000 -0.010 0.000 0.975 68 Q CA 1.341 57.134 55.803 -0.016 0.000 0.836 68 Q CB -0.206 28.518 28.738 -0.023 0.000 0.896 68 Q HN 0.191 nan 8.270 nan 0.000 0.428 69 V N 0.836 120.742 119.914 -0.013 0.000 2.594 69 V HA -0.159 3.961 4.120 0.000 0.000 0.253 69 V C 1.862 177.966 176.094 0.018 0.000 1.069 69 V CA 2.160 64.457 62.300 -0.004 0.000 1.082 69 V CB -0.666 31.148 31.823 -0.015 0.000 0.680 69 V HN 0.502 nan 8.190 nan 0.000 0.469 70 G N -0.255 108.558 108.800 0.021 0.000 2.394 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 70 G C 1.643 176.560 174.900 0.028 0.000 1.165 70 G CA 0.585 45.706 45.100 0.036 0.000 0.784 70 G HN 0.516 nan 8.290 nan 0.000 0.535 71 R N 0.601 121.110 120.500 0.015 0.000 2.193 71 R HA 0.088 4.428 4.340 0.000 0.000 0.229 71 R C 2.870 179.178 176.300 0.014 0.000 1.110 71 R CA 0.852 56.959 56.100 0.012 0.000 0.988 71 R CB -0.251 30.051 30.300 0.004 0.000 0.871 71 R HN 0.350 nan 8.270 nan 0.000 0.458 72 A N 1.348 124.177 122.820 0.014 0.000 1.930 72 A HA -0.095 4.225 4.320 0.000 0.000 0.217 72 A C 2.137 179.735 177.584 0.024 0.000 1.175 72 A CA 0.990 53.036 52.037 0.015 0.000 0.627 72 A CB -0.380 18.628 19.000 0.012 0.000 0.815 72 A HN 0.162 nan 8.150 nan 0.000 0.443 73 L N -0.749 120.495 121.223 0.034 0.000 2.046 73 L HA -0.191 4.149 4.340 0.000 0.000 0.208 73 L C 3.122 180.013 176.870 0.036 0.000 1.077 73 L CA 1.026 55.892 54.840 0.042 0.000 0.747 73 L CB -0.632 41.462 42.059 0.059 0.000 0.896 73 L HN 0.432 nan 8.230 nan 0.000 0.432 74 A N 0.214 123.053 122.820 0.031 0.000 1.865 74 A HA -0.255 4.065 4.320 0.000 0.000 0.217 74 A C 2.174 179.771 177.584 0.021 0.000 1.191 74 A CA 1.979 54.031 52.037 0.026 0.000 0.623 74 A CB -0.551 18.461 19.000 0.021 0.000 0.826 74 A HN 0.481 nan 8.150 nan 0.000 0.444 75 E N -0.123 120.088 120.200 0.018 0.000 2.038 75 E HA -0.223 4.127 4.350 0.000 0.000 0.195 75 E C 2.100 178.709 176.600 0.016 0.000 1.000 75 E CA 1.590 57.999 56.400 0.015 0.000 0.803 75 E CB -0.246 29.461 29.700 0.012 0.000 0.750 75 E HN 0.638 nan 8.360 nan 0.000 0.448 76 K N 0.625 121.037 120.400 0.019 0.000 2.147 76 K HA -0.084 4.236 4.320 0.000 0.000 0.205 76 K C 2.135 178.748 176.600 0.022 0.000 1.049 76 K CA 1.078 57.377 56.287 0.020 0.000 0.936 76 K CB -0.086 32.428 32.500 0.023 0.000 0.722 76 K HN 0.059 nan 8.250 nan 0.000 0.446 77 A N 1.568 124.403 122.820 0.025 0.000 1.854 77 A HA -0.045 4.275 4.320 0.000 0.000 0.214 77 A C 2.077 179.673 177.584 0.021 0.000 1.192 77 A CA 0.902 52.955 52.037 0.026 0.000 0.611 77 A CB -0.645 18.374 19.000 0.032 0.000 0.832 77 A HN 0.140 nan 8.150 nan 0.000 0.442 78 L N -0.444 120.791 121.223 0.019 0.000 2.349 78 L HA -0.205 4.135 4.340 0.000 0.000 0.220 78 L C 2.846 179.724 176.870 0.014 0.000 1.130 78 L CA 0.732 55.581 54.840 0.016 0.000 0.791 78 L CB -0.493 41.575 42.059 0.014 0.000 0.918 78 L HN 0.490 nan 8.230 nan 0.000 0.444 79 A N -0.081 122.747 122.820 0.014 0.000 1.930 79 A HA -0.018 4.302 4.320 0.000 0.000 0.215 79 A C 2.050 179.641 177.584 0.012 0.000 1.176 79 A CA 0.836 52.880 52.037 0.012 0.000 0.632 79 A CB -0.288 18.719 19.000 0.012 0.000 0.819 79 A HN 0.381 nan 8.150 nan 0.000 0.445 80 L N -0.871 120.360 121.223 0.014 0.000 2.591 80 L HA 0.206 4.546 4.340 0.000 0.000 0.228 80 L C 1.415 178.293 176.870 0.013 0.000 1.133 80 L CA 0.483 55.331 54.840 0.013 0.000 0.880 80 L CB -0.184 41.884 42.059 0.015 0.000 1.033 80 L HN 0.574 nan 8.230 nan 0.000 0.450 81 G N 0.926 109.734 108.800 0.013 0.000 2.182 81 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 81 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 81 G C 0.019 174.928 174.900 0.015 0.000 1.042 81 G CA -0.258 44.850 45.100 0.013 0.000 0.775 81 G HN 0.135 nan 8.290 nan 0.000 0.501 82 I N -0.832 119.748 120.570 0.018 0.000 2.676 82 I HA 0.634 4.804 4.170 0.000 0.000 0.309 82 I C 0.956 177.086 176.117 0.022 0.000 0.990 82 I CA -0.618 60.694 61.300 0.021 0.000 1.168 82 I CB 1.651 39.666 38.000 0.024 0.000 1.343 82 I HN 0.191 nan 8.210 nan 0.000 0.482 83 K N 1.495 121.910 120.400 0.024 0.000 2.552 83 K HA 0.019 4.339 4.320 0.000 0.000 0.196 83 K C 0.102 176.720 176.600 0.029 0.000 1.785 83 K CA -0.128 56.173 56.287 0.025 0.000 1.076 83 K CB 0.594 33.105 32.500 0.019 0.000 1.559 83 K HN 0.516 nan 8.250 nan 0.000 0.591 84 Q N 2.247 122.065 119.800 0.030 0.000 2.257 84 Q HA 0.050 4.390 4.340 0.000 0.000 0.273 84 Q C -0.473 175.555 176.000 0.048 0.000 1.153 84 Q CA 0.416 56.240 55.803 0.034 0.000 0.922 84 Q CB 0.680 29.436 28.738 0.030 0.000 1.242 84 Q HN 0.065 nan 8.270 nan 0.000 0.409 85 V N 4.185 124.131 119.914 0.052 0.000 2.248 85 V HA 0.191 4.311 4.120 0.000 0.000 0.309 85 V C 0.643 176.801 176.094 0.106 0.000 1.722 85 V CA 0.311 62.657 62.300 0.077 0.000 1.693 85 V CB -1.139 30.719 31.823 0.059 0.000 1.470 85 V HN 0.796 nan 8.190 nan 0.000 0.518 86 A N 2.001 124.877 122.820 0.094 0.000 3.026 86 A HA 0.329 4.649 4.320 0.000 0.000 0.272 86 A C 0.016 177.677 177.584 0.129 0.000 1.782 86 A CA -0.299 51.795 52.037 0.095 0.000 1.451 86 A CB -0.750 18.283 19.000 0.055 0.000 1.081 86 A HN 0.529 nan 8.150 nan 0.000 0.611 87 F N 1.649 121.616 119.950 0.027 0.000 2.539 87 F HA 0.278 4.805 4.527 -0.000 0.000 0.340 87 F C 0.329 176.160 175.800 0.052 0.000 1.185 87 F CA 0.287 58.312 58.000 0.041 0.000 1.333 87 F CB 0.688 39.707 39.000 0.033 0.000 1.152 87 F HN 0.448 nan 8.300 nan 0.000 0.602 88 D N 4.795 124.576 120.400 -1.032 0.000 2.389 88 D HA 0.230 4.870 4.640 0.000 0.000 0.256 88 D C 0.808 176.529 176.300 -0.965 0.000 1.239 88 D CA -0.374 53.215 54.000 -0.685 0.000 0.925 88 D CB 0.771 41.380 40.800 -0.318 0.000 1.145 88 D HN 0.673 nan 8.370 nan 0.000 0.542 89 R N 2.146 122.331 120.500 -0.524 0.000 2.119 89 R HA -0.042 4.298 4.340 0.000 0.000 0.246 89 R C 1.096 177.423 176.300 0.045 0.000 1.146 89 R CA 1.092 57.196 56.100 0.007 0.000 0.962 89 R CB -0.338 30.110 30.300 0.247 0.000 0.863 89 R HN 0.628 nan 8.270 nan 0.000 0.442 90 G N 1.909 110.686 108.800 -0.037 0.000 2.505 90 G HA2 -0.144 3.816 3.960 0.000 0.000 0.191 90 G HA3 -0.144 3.816 3.960 0.000 0.000 0.191 90 G C -2.000 172.778 174.900 -0.203 0.000 0.542 90 G CA -0.583 44.492 45.100 -0.043 0.000 0.917 90 G HN 0.132 nan 8.290 nan 0.000 0.336 91 P HA -0.177 nan 4.420 nan 0.000 0.020 91 P C -0.354 176.726 177.300 -0.366 0.000 0.552 91 P CA 1.487 64.456 63.100 -0.218 0.000 1.026 91 P CB -0.997 30.573 31.700 -0.217 0.000 1.877 92 Y N -1.015 119.343 120.300 0.097 0.000 2.457 92 Y HA 0.359 4.909 4.550 0.000 0.000 0.343 92 Y C 0.843 176.830 175.900 0.146 0.000 0.994 92 Y CA -1.706 56.456 58.100 0.103 0.000 1.031 92 Y CB 1.843 40.363 38.460 0.101 0.000 1.246 92 Y HN -0.313 nan 8.280 nan 0.000 0.449 93 K N 2.517 123.103 120.400 0.309 0.000 2.379 93 K HA 0.068 4.388 4.320 0.000 0.000 0.284 93 K C -1.179 175.589 176.600 0.279 0.000 1.044 93 K CA -0.149 56.285 56.287 0.244 0.000 0.974 93 K CB 0.157 32.751 32.500 0.157 0.000 0.962 93 K HN 0.579 nan 8.250 nan 0.000 0.474 94 Y N 5.318 125.722 120.300 0.173 0.000 2.637 94 Y HA 0.133 4.683 4.550 -0.000 0.000 0.350 94 Y C 0.261 176.259 175.900 0.163 0.000 1.069 94 Y CA 1.063 59.245 58.100 0.137 0.000 1.397 94 Y CB 0.110 38.620 38.460 0.083 0.000 1.163 94 Y HN 1.019 nan 8.280 nan 0.000 0.527 95 H N 1.971 120.798 119.070 -0.405 0.000 1.876 95 H HA 0.198 4.754 4.556 0.000 0.000 0.124 95 H C 0.912 176.069 175.328 -0.285 0.000 0.939 95 H CA 0.616 56.444 56.048 -0.367 0.000 0.511 95 H CB -0.169 29.508 29.762 -0.143 0.000 0.417 95 H HN 0.655 nan 8.280 nan 0.000 0.269 96 G N 0.578 109.210 108.800 -0.280 0.000 2.930 96 G HA2 0.182 4.142 3.960 0.000 0.000 0.209 96 G HA3 0.182 4.142 3.960 0.000 0.000 0.209 96 G C 0.845 175.627 174.900 -0.197 0.000 2.018 96 G CA 0.029 44.960 45.100 -0.283 0.000 0.751 96 G HN 0.184 nan 8.290 nan 0.000 0.770 97 R N 0.197 120.619 120.500 -0.130 0.000 2.070 97 R HA -0.097 4.243 4.340 0.000 0.000 0.232 97 R C 2.702 178.958 176.300 -0.074 0.000 1.138 97 R CA 2.023 58.056 56.100 -0.111 0.000 0.936 97 R CB -1.113 29.111 30.300 -0.127 0.000 0.839 97 R HN 0.356 nan 8.270 nan 0.000 0.429 98 V N 0.374 120.260 119.914 -0.046 0.000 2.546 98 V HA -0.267 3.853 4.120 0.000 0.000 0.254 98 V C 2.304 178.450 176.094 0.086 0.000 1.076 98 V CA 2.063 64.418 62.300 0.091 0.000 1.087 98 V CB -0.732 31.220 31.823 0.215 0.000 0.674 98 V HN 0.287 nan 8.190 nan 0.000 0.470 99 K N 1.430 121.787 120.400 -0.072 0.000 1.985 99 K HA -0.129 4.191 4.320 0.000 0.000 0.210 99 K C 2.267 178.817 176.600 -0.083 0.000 1.047 99 K CA 1.869 58.033 56.287 -0.204 0.000 0.932 99 K CB -0.636 31.552 32.500 -0.518 0.000 0.716 99 K HN 0.516 nan 8.250 nan 0.000 0.439 100 A N 1.602 124.366 122.820 -0.093 0.000 2.024 100 A HA -0.132 4.188 4.320 0.000 0.000 0.220 100 A C 2.008 179.586 177.584 -0.010 0.000 1.164 100 A CA 1.001 53.004 52.037 -0.056 0.000 0.643 100 A CB -0.495 18.465 19.000 -0.067 0.000 0.806 100 A HN 0.297 nan 8.150 nan 0.000 0.451 101 L N -0.564 120.674 121.223 0.025 0.000 1.924 101 L HA -0.231 4.109 4.340 0.000 0.000 0.222 101 L C 3.009 179.921 176.870 0.070 0.000 1.081 101 L CA 2.448 57.336 54.840 0.081 0.000 0.780 101 L CB -1.704 40.466 42.059 0.186 0.000 0.891 101 L HN 0.443 nan 8.230 nan 0.000 0.434 102 A N -1.063 121.776 122.820 0.033 0.000 2.070 102 A HA -0.214 4.106 4.320 0.000 0.000 0.220 102 A C 2.228 179.791 177.584 -0.035 0.000 1.159 102 A CA 1.518 53.526 52.037 -0.048 0.000 0.656 102 A CB -0.497 18.279 19.000 -0.374 0.000 0.800 102 A HN 0.580 nan 8.150 nan 0.000 0.453 103 E N -0.406 119.786 120.200 -0.013 0.000 2.017 103 E HA -0.132 4.218 4.350 0.000 0.000 0.193 103 E C 2.106 178.704 176.600 -0.004 0.000 0.997 103 E CA 1.180 57.579 56.400 -0.002 0.000 0.804 103 E CB -0.418 29.276 29.700 -0.009 0.000 0.757 103 E HN 0.485 nan 8.360 nan 0.000 0.448 104 G N 0.210 109.009 108.800 -0.002 0.000 2.422 104 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 104 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 104 G C 1.600 176.506 174.900 0.010 0.000 1.140 104 G CA 0.766 45.866 45.100 0.001 0.000 0.775 104 G HN 0.407 nan 8.290 nan 0.000 0.545 105 A N 0.666 123.499 122.820 0.021 0.000 1.969 105 A HA 0.059 4.379 4.320 0.000 0.000 0.218 105 A C 2.420 180.018 177.584 0.023 0.000 1.169 105 A CA 1.450 53.506 52.037 0.032 0.000 0.635 105 A CB -0.243 18.792 19.000 0.059 0.000 0.810 105 A HN 0.346 nan 8.150 nan 0.000 0.445 106 R N -0.670 119.838 120.500 0.012 0.000 2.210 106 R HA 0.066 4.406 4.340 0.000 0.000 0.203 106 R C 1.200 177.501 176.300 0.002 0.000 1.010 106 R CA 0.501 56.604 56.100 0.005 0.000 1.008 106 R CB 0.053 30.347 30.300 -0.010 0.000 0.923 106 R HN 0.333 nan 8.270 nan 0.000 0.469 107 E N 0.381 120.581 120.200 0.001 0.000 2.516 107 E HA 0.037 4.387 4.350 0.000 0.000 0.199 107 E C 0.629 177.230 176.600 0.002 0.000 1.069 107 E CA 0.499 56.899 56.400 -0.000 0.000 0.876 107 E CB 0.447 30.145 29.700 -0.003 0.000 0.843 107 E HN 0.376 nan 8.360 nan 0.000 0.530 108 G N 0.000 108.803 108.800 0.005 0.000 5.446 108 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G CA 0.000 45.104 45.100 0.006 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925