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 1kpf_1_A DATA FIRST_RESID 16 DATA SEQUENCE DTIFGKIIRK EIPAKIIFED DRCLAFHDIS PQAPTHFLVI PKKHISQISV DATA SEQUENCE AEDDDESLLG HLMIVGKKCA ADLGLNKGYR MVVNEGSDGG QSVYHVHLHV DATA SEQUENCE LGGRQMHWPP G 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.267 176.300 -0.055 0.000 2.045 16 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 16 D CB 0.000 40.740 40.800 -0.100 0.000 0.688 17 T N -2.246 112.276 114.554 -0.054 0.000 2.849 17 T HA 0.508 4.877 4.350 0.030 0.000 0.276 17 T C 1.729 176.391 174.700 -0.064 0.000 0.971 17 T CA -0.773 61.307 62.100 -0.034 0.000 0.949 17 T CB 0.480 69.363 68.868 0.025 0.000 1.093 17 T HN 0.435 nan 8.240 nan 0.000 0.545 18 I N -0.396 120.108 120.570 -0.110 0.000 2.208 18 I HA -0.132 4.056 4.170 0.030 0.000 0.245 18 I C 2.070 178.227 176.117 0.068 0.000 1.097 18 I CA 1.533 62.792 61.300 -0.069 0.000 1.363 18 I CB -0.391 37.526 38.000 -0.139 0.000 1.051 18 I HN 0.500 nan 8.210 nan 0.000 0.413 19 F N 0.765 120.633 119.950 -0.138 0.000 2.259 19 F HA 0.035 4.578 4.527 0.027 0.000 0.298 19 F C 2.526 178.136 175.800 -0.318 0.000 1.088 19 F CA 0.768 58.628 58.000 -0.233 0.000 1.358 19 F CB -1.854 36.996 39.000 -0.251 0.000 1.040 19 F HN 0.018 nan 8.300 nan 0.000 0.505 20 G N 0.311 109.037 108.800 -0.123 0.000 2.418 20 G HA2 -0.252 3.726 3.960 0.030 0.000 0.217 20 G HA3 -0.252 3.726 3.960 0.030 0.000 0.217 20 G C 1.822 176.688 174.900 -0.057 0.000 1.158 20 G CA 0.627 45.664 45.100 -0.104 0.000 0.771 20 G HN 0.278 nan 8.290 nan 0.000 0.545 21 K N -0.120 120.252 120.400 -0.047 0.000 2.097 21 K HA 0.121 4.459 4.320 0.030 0.000 0.205 21 K C 2.409 178.969 176.600 -0.066 0.000 1.050 21 K CA 0.677 56.935 56.287 -0.047 0.000 0.938 21 K CB -0.189 32.285 32.500 -0.042 0.000 0.718 21 K HN 0.307 nan 8.250 nan 0.000 0.442 22 I N 1.148 121.665 120.570 -0.089 0.000 2.226 22 I HA -0.298 3.891 4.170 0.030 0.000 0.245 22 I C 2.238 178.281 176.117 -0.123 0.000 1.100 22 I CA 1.316 62.511 61.300 -0.175 0.000 1.374 22 I CB -0.288 37.488 38.000 -0.374 0.000 1.057 22 I HN 0.122 nan 8.210 nan 0.000 0.413 23 I N 0.409 120.935 120.570 -0.074 0.000 2.163 23 I HA -0.307 3.881 4.170 0.030 0.000 0.243 23 I C 2.366 178.469 176.117 -0.022 0.000 1.085 23 I CA 1.508 62.794 61.300 -0.025 0.000 1.347 23 I CB -0.372 37.635 38.000 0.013 0.000 1.044 23 I HN 0.147 nan 8.210 nan 0.000 0.408 24 R N 1.038 121.522 120.500 -0.027 0.000 2.323 24 R HA -0.013 4.345 4.340 0.030 0.000 0.198 24 R C 0.115 176.396 176.300 -0.033 0.000 0.988 24 R CA 0.195 56.281 56.100 -0.023 0.000 1.041 24 R CB -0.048 30.238 30.300 -0.023 0.000 0.926 24 R HN 0.282 nan 8.270 nan 0.000 0.476 25 K N 0.023 120.394 120.400 -0.048 0.000 3.117 25 K HA -0.231 4.108 4.320 0.030 0.000 0.269 25 K C 0.463 177.034 176.600 -0.049 0.000 1.098 25 K CA 0.954 57.209 56.287 -0.053 0.000 0.785 25 K CB -0.860 31.615 32.500 -0.041 0.000 1.242 25 K HN 0.142 nan 8.250 nan 0.000 0.491 26 E N 0.553 120.721 120.200 -0.052 0.000 2.340 26 E HA 0.237 4.605 4.350 0.030 0.000 0.198 26 E C 0.071 176.640 176.600 -0.050 0.000 0.961 26 E CA 0.474 56.848 56.400 -0.044 0.000 0.905 26 E CB 0.658 30.336 29.700 -0.037 0.000 0.884 26 E HN 0.431 nan 8.360 nan 0.000 0.491 27 I N 2.491 123.020 120.570 -0.069 0.000 2.509 27 I HA 0.342 4.530 4.170 0.030 0.000 0.293 27 I C -2.240 173.812 176.117 -0.109 0.000 1.020 27 I CA -2.801 58.454 61.300 -0.076 0.000 1.088 27 I CB 1.974 39.931 38.000 -0.072 0.000 1.267 27 I HN -0.037 nan 8.210 nan 0.000 0.430 28 P HA 0.328 nan 4.420 nan 0.000 0.271 28 P C -1.197 176.006 177.300 -0.161 0.000 1.218 28 P CA -0.199 62.839 63.100 -0.103 0.000 0.780 28 P CB 1.012 32.675 31.700 -0.062 0.000 0.901 29 A N 1.952 124.674 122.820 -0.163 0.000 2.547 29 A HA 0.310 4.648 4.320 0.030 0.000 0.300 29 A C -0.840 176.693 177.584 -0.084 0.000 1.061 29 A CA -0.866 51.052 52.037 -0.198 0.000 0.808 29 A CB 0.880 19.548 19.000 -0.554 0.000 1.304 29 A HN 0.409 nan 8.150 nan 0.000 0.393 30 K N 2.563 122.968 120.400 0.008 0.000 2.349 30 K HA 0.372 4.710 4.320 0.030 0.000 0.288 30 K C -0.500 176.147 176.600 0.079 0.000 1.058 30 K CA 0.198 56.512 56.287 0.045 0.000 0.953 30 K CB 0.664 33.215 32.500 0.085 0.000 0.997 30 K HN 0.592 nan 8.250 nan 0.000 0.477 31 I N 5.652 126.248 120.570 0.044 0.000 2.352 31 I HA 0.044 4.232 4.170 0.030 0.000 0.290 31 I C 1.594 177.730 176.117 0.032 0.000 1.036 31 I CA -0.097 61.240 61.300 0.063 0.000 1.336 31 I CB 0.682 38.701 38.000 0.032 0.000 1.407 31 I HN 0.681 nan 8.210 nan 0.000 0.497 32 I N 3.627 124.204 120.570 0.011 0.000 3.783 32 I HA 0.309 4.497 4.170 0.030 0.000 0.310 32 I C -0.087 176.049 176.117 0.031 0.000 1.274 32 I CA 0.506 61.787 61.300 -0.031 0.000 1.294 32 I CB 0.555 38.457 38.000 -0.163 0.000 1.051 32 I HN 0.387 nan 8.210 nan 0.000 0.435 33 F N 1.434 121.318 119.950 -0.110 0.000 2.672 33 F HA 0.609 5.159 4.527 0.037 0.000 0.311 33 F C -1.459 174.318 175.800 -0.038 0.000 1.113 33 F CA -0.614 57.333 58.000 -0.087 0.000 0.996 33 F CB 1.533 40.453 39.000 -0.132 0.000 1.286 33 F HN 0.093 nan 8.300 nan 0.000 0.441 34 E N 3.822 123.582 120.200 -0.732 0.000 2.354 34 E HA 0.430 4.798 4.350 0.030 0.000 0.283 34 E C -2.163 174.109 176.600 -0.547 0.000 0.938 34 E CA -0.612 55.570 56.400 -0.363 0.000 0.777 34 E CB 2.001 31.614 29.700 -0.146 0.000 1.222 34 E HN 0.697 nan 8.360 nan 0.000 0.423 35 D N 1.534 121.843 120.400 -0.152 0.000 2.837 35 D HA 0.158 4.816 4.640 0.030 0.000 0.294 35 D C 0.573 176.887 176.300 0.022 0.000 1.158 35 D CA -0.356 53.608 54.000 -0.060 0.000 1.073 35 D CB 0.026 40.903 40.800 0.128 0.000 1.419 35 D HN 0.403 nan 8.370 nan 0.000 0.584 36 D N -0.644 119.770 120.400 0.023 0.000 2.263 36 D HA -0.189 4.469 4.640 0.030 0.000 0.208 36 D C 1.119 177.437 176.300 0.030 0.000 0.971 36 D CA 1.067 55.075 54.000 0.013 0.000 0.867 36 D CB -0.140 40.657 40.800 -0.006 0.000 0.929 36 D HN 0.619 nan 8.370 nan 0.000 0.492 37 R N -0.446 120.088 120.500 0.057 0.000 2.446 37 R HA 0.368 4.726 4.340 0.030 0.000 0.254 37 R C 0.501 176.897 176.300 0.159 0.000 0.918 37 R CA 0.037 56.176 56.100 0.065 0.000 1.069 37 R CB -0.043 30.226 30.300 -0.053 0.000 1.194 37 R HN 0.344 nan 8.270 nan 0.000 0.534 38 C N -0.342 119.094 119.300 0.227 0.000 3.295 38 C HA 0.832 5.310 4.460 0.030 0.000 0.341 38 C C -1.775 173.372 174.990 0.262 0.000 1.418 38 C CA -1.336 57.831 59.018 0.248 0.000 1.240 38 C CB 1.274 29.182 27.740 0.281 0.000 1.562 38 C HN 0.354 nan 8.230 nan 0.000 0.457 39 L N -0.930 120.430 121.223 0.228 0.000 2.479 39 L HA 1.091 5.449 4.340 0.030 0.000 0.255 39 L C -0.435 176.525 176.870 0.149 0.000 1.026 39 L CA -0.604 54.375 54.840 0.232 0.000 0.842 39 L CB 1.106 43.270 42.059 0.174 0.000 1.444 39 L HN 1.721 nan 8.230 nan 0.000 0.409 40 A N 0.772 123.667 122.820 0.124 0.000 2.498 40 A HA 0.999 5.337 4.320 0.030 0.000 0.298 40 A C -1.324 176.225 177.584 -0.058 0.000 1.075 40 A CA -0.444 51.522 52.037 -0.117 0.000 0.714 40 A CB 1.473 20.387 19.000 -0.144 0.000 1.299 40 A HN 1.387 nan 8.150 nan 0.000 0.407 41 F N -1.073 118.779 119.950 -0.163 0.000 2.693 41 F HA 0.556 5.104 4.527 0.035 0.000 0.309 41 F C -0.582 175.107 175.800 -0.184 0.000 1.129 41 F CA -1.032 56.851 58.000 -0.195 0.000 0.948 41 F CB 0.766 39.681 39.000 -0.143 0.000 1.315 41 F HN 0.595 nan 8.300 nan 0.000 0.447 42 H N 1.415 120.596 119.070 0.186 0.000 2.732 42 H HA 0.083 4.660 4.556 0.033 0.000 0.351 42 H C -0.527 174.857 175.328 0.094 0.000 1.090 42 H CA 0.343 56.461 56.048 0.116 0.000 1.431 42 H CB 1.099 30.922 29.762 0.100 0.000 1.447 42 H HN 0.671 nan 8.280 nan 0.000 0.582 43 D N 2.286 122.698 120.400 0.020 0.000 2.424 43 D HA -0.070 4.588 4.640 0.030 0.000 0.244 43 D C 1.236 177.553 176.300 0.029 0.000 1.134 43 D CA -0.065 53.866 54.000 -0.114 0.000 0.881 43 D CB 0.910 41.290 40.800 -0.699 0.000 1.191 43 D HN 0.529 nan 8.370 nan 0.000 0.445 44 I N 2.378 123.001 120.570 0.089 0.000 2.916 44 I HA -0.159 4.030 4.170 0.030 0.000 0.267 44 I C 0.831 176.994 176.117 0.078 0.000 1.263 44 I CA 0.771 62.125 61.300 0.091 0.000 1.471 44 I CB 0.241 38.300 38.000 0.097 0.000 1.089 44 I HN 0.101 nan 8.210 nan 0.000 0.468 45 S N 2.033 117.782 115.700 0.080 0.000 2.112 45 S HA 0.356 4.845 4.470 0.030 0.000 0.151 45 S C -2.469 172.227 174.600 0.160 0.000 1.723 45 S CA -1.420 56.845 58.200 0.108 0.000 1.263 45 S CB 0.343 63.615 63.200 0.119 0.000 1.194 45 S HN 0.050 nan 8.310 nan 0.000 0.419 46 P HA 0.130 nan 4.420 nan 0.000 0.267 46 P C -0.183 177.308 177.300 0.319 0.000 1.205 46 P CA 0.029 63.315 63.100 0.310 0.000 0.765 46 P CB 0.766 32.586 31.700 0.200 0.000 0.828 47 Q N 0.877 120.918 119.800 0.403 0.000 2.247 47 Q HA 0.425 4.784 4.340 0.030 0.000 0.204 47 Q C 0.451 176.473 176.000 0.036 0.000 0.872 47 Q CA -0.007 55.864 55.803 0.112 0.000 0.951 47 Q CB 0.837 29.562 28.738 -0.020 0.000 1.099 47 Q HN 0.612 nan 8.270 nan 0.000 0.501 48 A N 0.134 123.004 122.820 0.083 0.000 2.610 48 A HA 0.543 4.881 4.320 0.030 0.000 0.291 48 A C -2.322 175.328 177.584 0.109 0.000 1.086 48 A CA -1.039 51.033 52.037 0.058 0.000 0.677 48 A CB 0.725 19.726 19.000 0.002 0.000 1.278 48 A HN -0.174 nan 8.150 nan 0.000 0.414 49 P HA -0.041 nan 4.420 nan 0.000 0.217 49 P C 0.439 177.814 177.300 0.125 0.000 1.148 49 P CA 1.694 64.848 63.100 0.089 0.000 0.828 49 P CB 0.181 31.921 31.700 0.067 0.000 0.783 50 T N -0.548 114.102 114.554 0.161 0.000 2.809 50 T HA 0.332 4.700 4.350 0.030 0.000 0.284 50 T C -0.993 173.886 174.700 0.300 0.000 0.992 50 T CA -0.432 61.818 62.100 0.250 0.000 0.957 50 T CB 0.657 69.675 68.868 0.251 0.000 0.942 50 T HN 0.098 nan 8.240 nan 0.000 0.439 51 H N 3.839 123.053 119.070 0.240 0.000 3.277 51 H HA 0.474 5.047 4.556 0.028 0.000 0.329 51 H C -1.528 173.926 175.328 0.211 0.000 1.034 51 H CA -1.028 55.100 56.048 0.133 0.000 1.530 51 H CB 0.529 30.363 29.762 0.121 0.000 1.837 51 H HN 0.611 nan 8.280 nan 0.000 0.493 52 F N 3.353 123.379 119.950 0.128 0.000 2.640 52 F HA 0.717 5.259 4.527 0.025 0.000 0.324 52 F C -1.979 173.673 175.800 -0.248 0.000 1.077 52 F CA -1.266 56.628 58.000 -0.177 0.000 0.965 52 F CB 1.312 40.103 39.000 -0.348 0.000 1.351 52 F HN 0.181 nan 8.300 nan 0.000 0.487 53 L N 1.942 122.971 121.223 -0.323 0.000 2.342 53 L HA 0.796 5.154 4.340 0.030 0.000 0.271 53 L C -1.097 175.495 176.870 -0.464 0.000 1.008 53 L CA -1.401 53.126 54.840 -0.521 0.000 0.818 53 L CB 2.098 43.639 42.059 -0.863 0.000 1.296 53 L HN 0.542 nan 8.230 nan 0.000 0.427 54 V N 3.374 123.119 119.914 -0.281 0.000 2.407 54 V HA 0.500 4.639 4.120 0.030 0.000 0.291 54 V C -0.297 175.740 176.094 -0.095 0.000 1.018 54 V CA -0.459 61.741 62.300 -0.166 0.000 0.842 54 V CB 1.768 33.543 31.823 -0.081 0.000 0.996 54 V HN 0.625 nan 8.190 nan 0.000 0.426 55 I N 4.069 124.607 120.570 -0.053 0.000 2.509 55 I HA 0.801 4.989 4.170 0.030 0.000 0.293 55 I C -2.732 173.509 176.117 0.207 0.000 1.020 55 I CA -2.561 58.815 61.300 0.127 0.000 1.088 55 I CB 2.971 41.056 38.000 0.143 0.000 1.267 55 I HN 0.379 nan 8.210 nan 0.000 0.430 56 P HA 0.243 nan 4.420 nan 0.000 0.278 56 P C -0.539 176.947 177.300 0.311 0.000 1.238 56 P CA -0.373 62.862 63.100 0.224 0.000 0.794 56 P CB 1.558 33.340 31.700 0.137 0.000 0.955 57 K N 0.877 121.412 120.400 0.226 0.000 2.148 57 K HA -0.077 4.261 4.320 0.030 0.000 0.204 57 K C 1.196 177.944 176.600 0.246 0.000 1.050 57 K CA 0.997 57.417 56.287 0.222 0.000 0.942 57 K CB -0.051 32.534 32.500 0.141 0.000 0.724 57 K HN 0.410 nan 8.250 nan 0.000 0.446 58 K N 1.438 121.941 120.400 0.172 0.000 2.326 58 K HA -0.046 4.293 4.320 0.030 0.000 0.275 58 K C -0.819 175.848 176.600 0.112 0.000 1.018 58 K CA -0.095 56.272 56.287 0.132 0.000 0.962 58 K CB 0.469 33.005 32.500 0.060 0.000 0.953 58 K HN -0.036 nan 8.250 nan 0.000 0.475 59 H N 4.313 123.406 119.070 0.040 0.000 2.604 59 H HA 0.335 4.912 4.556 0.035 0.000 0.306 59 H C -0.929 174.339 175.328 -0.100 0.000 1.075 59 H CA -0.218 55.792 56.048 -0.064 0.000 1.357 59 H CB 0.226 30.061 29.762 0.122 0.000 1.426 59 H HN 0.447 nan 8.280 nan 0.000 0.470 60 I N 4.491 124.607 120.570 -0.755 0.000 2.468 60 I HA 0.072 4.260 4.170 0.030 0.000 0.285 60 I C 1.120 176.856 176.117 -0.636 0.000 1.039 60 I CA -0.415 60.570 61.300 -0.525 0.000 1.074 60 I CB 2.110 39.949 38.000 -0.268 0.000 1.228 60 I HN 0.751 nan 8.210 nan 0.000 0.436 61 S N 4.580 119.995 115.700 -0.475 0.000 2.382 61 S HA -0.099 4.390 4.470 0.030 0.000 0.228 61 S C 0.534 175.121 174.600 -0.022 0.000 1.027 61 S CA 0.740 58.859 58.200 -0.136 0.000 0.991 61 S CB -0.110 63.165 63.200 0.123 0.000 0.823 61 S HN 0.767 nan 8.310 nan 0.000 0.469 62 Q N -1.429 118.337 119.800 -0.056 0.000 2.472 62 Q HA 0.462 4.820 4.340 0.030 0.000 0.281 62 Q C 0.149 176.108 176.000 -0.068 0.000 0.997 62 Q CA -0.702 55.058 55.803 -0.072 0.000 0.828 62 Q CB 0.829 29.566 28.738 -0.003 0.000 1.443 62 Q HN 0.143 nan 8.270 nan 0.000 0.390 63 I N 1.710 122.232 120.570 -0.080 0.000 2.567 63 I HA -0.261 3.927 4.170 0.030 0.000 0.257 63 I C 1.945 178.040 176.117 -0.036 0.000 1.184 63 I CA 2.006 63.270 61.300 -0.061 0.000 1.451 63 I CB 0.191 38.152 38.000 -0.065 0.000 1.089 63 I HN 0.861 nan 8.210 nan 0.000 0.441 64 S N -0.008 115.679 115.700 -0.022 0.000 2.474 64 S HA -0.100 4.388 4.470 0.030 0.000 0.235 64 S C 1.500 176.098 174.600 -0.002 0.000 0.997 64 S CA 0.957 59.154 58.200 -0.005 0.000 0.949 64 S CB -0.593 62.614 63.200 0.012 0.000 0.766 64 S HN 0.446 nan 8.310 nan 0.000 0.517 65 V N -2.394 117.515 119.914 -0.008 0.000 3.427 65 V HA 0.700 4.838 4.120 0.030 0.000 0.305 65 V C 0.765 176.845 176.094 -0.023 0.000 1.412 65 V CA -0.519 61.775 62.300 -0.009 0.000 1.086 65 V CB -0.942 30.882 31.823 0.001 0.000 0.964 65 V HN 0.544 nan 8.190 nan 0.000 0.439 66 A N 0.896 123.698 122.820 -0.031 0.000 2.445 66 A HA 0.479 4.817 4.320 0.030 0.000 0.242 66 A C 0.307 177.879 177.584 -0.020 0.000 1.075 66 A CA -0.016 52.001 52.037 -0.035 0.000 0.777 66 A CB 0.052 19.030 19.000 -0.037 0.000 1.013 66 A HN 0.686 nan 8.150 nan 0.000 0.493 67 E N 0.247 120.437 120.200 -0.017 0.000 2.250 67 E HA 0.170 4.538 4.350 0.030 0.000 0.265 67 E C -0.127 176.469 176.600 -0.006 0.000 1.033 67 E CA -0.817 55.577 56.400 -0.009 0.000 0.888 67 E CB 0.770 30.466 29.700 -0.006 0.000 1.151 67 E HN 0.659 nan 8.360 nan 0.000 0.412 68 D N 1.266 121.664 120.400 -0.003 0.000 2.158 68 D HA -0.171 4.487 4.640 0.030 0.000 0.197 68 D C 0.746 177.046 176.300 0.000 0.000 0.995 68 D CA 1.516 55.515 54.000 -0.001 0.000 0.846 68 D CB -0.198 40.603 40.800 0.001 0.000 0.941 68 D HN 0.440 nan 8.370 nan 0.000 0.456 69 D N 0.389 120.789 120.400 0.000 0.000 2.378 69 D HA -0.079 4.579 4.640 0.030 0.000 0.222 69 D C 0.956 177.257 176.300 0.001 0.000 0.980 69 D CA 0.570 54.571 54.000 0.001 0.000 0.907 69 D CB 0.014 40.814 40.800 0.001 0.000 0.899 69 D HN 0.179 nan 8.370 nan 0.000 0.527 70 D N 0.471 120.870 120.400 -0.001 0.000 2.339 70 D HA -0.020 4.639 4.640 0.030 0.000 0.217 70 D C 1.434 177.738 176.300 0.006 0.000 1.050 70 D CA 0.152 54.151 54.000 -0.001 0.000 0.856 70 D CB 0.144 40.938 40.800 -0.010 0.000 0.922 70 D HN 0.359 nan 8.370 nan 0.000 0.518 71 E N 0.747 120.951 120.200 0.007 0.000 2.070 71 E HA -0.190 4.178 4.350 0.030 0.000 0.197 71 E C 2.157 178.771 176.600 0.023 0.000 1.004 71 E CA 1.619 58.026 56.400 0.012 0.000 0.805 71 E CB 0.023 29.729 29.700 0.010 0.000 0.744 71 E HN 0.235 nan 8.360 nan 0.000 0.451 72 S N 1.126 116.841 115.700 0.024 0.000 2.383 72 S HA -0.161 4.327 4.470 0.030 0.000 0.227 72 S C 2.088 176.727 174.600 0.066 0.000 1.026 72 S CA 0.890 59.114 58.200 0.039 0.000 0.981 72 S CB -0.367 62.847 63.200 0.023 0.000 0.818 72 S HN 0.182 nan 8.310 nan 0.000 0.472 73 L N 1.683 122.934 121.223 0.047 0.000 2.017 73 L HA 0.101 4.460 4.340 0.030 0.000 0.208 73 L C 2.293 179.221 176.870 0.098 0.000 1.073 73 L CA 1.542 56.425 54.840 0.071 0.000 0.745 73 L CB -0.786 41.295 42.059 0.036 0.000 0.894 73 L HN 0.353 nan 8.230 nan 0.000 0.432 74 L N -0.613 120.641 121.223 0.052 0.000 2.046 74 L HA -0.139 4.219 4.340 0.030 0.000 0.208 74 L C 2.552 179.444 176.870 0.038 0.000 1.077 74 L CA 1.362 56.222 54.840 0.034 0.000 0.747 74 L CB -1.511 40.555 42.059 0.011 0.000 0.896 74 L HN 0.480 nan 8.230 nan 0.000 0.432 75 G N -1.690 107.138 108.800 0.048 0.000 2.422 75 G HA2 -0.285 3.693 3.960 0.030 0.000 0.218 75 G HA3 -0.285 3.693 3.960 0.030 0.000 0.218 75 G C 1.497 176.423 174.900 0.044 0.000 1.146 75 G CA 0.557 45.681 45.100 0.039 0.000 0.769 75 G HN 0.426 nan 8.290 nan 0.000 0.547 76 H N 0.603 119.672 119.070 -0.002 0.000 2.352 76 H HA -0.007 4.548 4.556 -0.002 0.000 0.299 76 H C 2.613 177.926 175.328 -0.026 0.000 1.097 76 H CA 1.321 57.367 56.048 -0.004 0.000 1.311 76 H CB -0.044 29.727 29.762 0.016 0.000 1.377 76 H HN 0.278 nan 8.280 nan 0.000 0.504 77 L N 0.009 121.214 121.223 -0.030 0.000 2.042 77 L HA -0.257 4.102 4.340 0.030 0.000 0.210 77 L C 2.942 179.735 176.870 -0.128 0.000 1.076 77 L CA 1.263 56.056 54.840 -0.078 0.000 0.749 77 L CB -0.415 41.639 42.059 -0.009 0.000 0.893 77 L HN 0.330 nan 8.230 nan 0.000 0.432 78 M N -0.898 118.650 119.600 -0.087 0.000 2.132 78 M HA -0.184 4.315 4.480 0.030 0.000 0.263 78 M C 2.258 178.494 176.300 -0.107 0.000 1.065 78 M CA 1.413 56.670 55.300 -0.072 0.000 1.122 78 M CB -0.158 32.428 32.600 -0.024 0.000 1.365 78 M HN 0.156 nan 8.290 nan 0.000 0.411 79 I N -0.302 120.178 120.570 -0.149 0.000 2.226 79 I HA -0.193 3.995 4.170 0.030 0.000 0.245 79 I C 2.364 178.315 176.117 -0.276 0.000 1.100 79 I CA 1.314 62.512 61.300 -0.169 0.000 1.374 79 I CB -1.096 36.815 38.000 -0.149 0.000 1.057 79 I HN 0.102 nan 8.210 nan 0.000 0.413 80 V N 1.030 120.681 119.914 -0.438 0.000 2.358 80 V HA -0.152 3.986 4.120 0.030 0.000 0.246 80 V C 2.658 178.504 176.094 -0.414 0.000 1.047 80 V CA 1.873 63.807 62.300 -0.610 0.000 1.035 80 V CB -1.314 30.040 31.823 -0.782 0.000 0.658 80 V HN 0.488 nan 8.190 nan 0.000 0.452 81 G N -0.155 108.510 108.800 -0.226 0.000 2.418 81 G HA2 -0.322 3.656 3.960 0.030 0.000 0.217 81 G HA3 -0.322 3.656 3.960 0.030 0.000 0.217 81 G C 1.624 176.448 174.900 -0.126 0.000 1.158 81 G CA 1.168 46.229 45.100 -0.066 0.000 0.771 81 G HN 0.518 nan 8.290 nan 0.000 0.545 82 K N 0.681 120.998 120.400 -0.139 0.000 2.002 82 K HA -0.106 4.232 4.320 0.030 0.000 0.209 82 K C 2.448 178.985 176.600 -0.104 0.000 1.048 82 K CA 1.495 57.733 56.287 -0.081 0.000 0.930 82 K CB -0.254 32.254 32.500 0.013 0.000 0.714 82 K HN 0.227 nan 8.250 nan 0.000 0.438 83 K N 0.280 120.590 120.400 -0.150 0.000 2.032 83 K HA -0.156 4.182 4.320 0.030 0.000 0.209 83 K C 2.321 178.817 176.600 -0.173 0.000 1.048 83 K CA 1.831 58.029 56.287 -0.149 0.000 0.927 83 K CB -0.288 32.094 32.500 -0.196 0.000 0.712 83 K HN 0.273 nan 8.250 nan 0.000 0.441 84 C N 0.573 119.710 119.300 -0.272 0.000 2.429 84 C HA -0.085 4.393 4.460 0.030 0.000 0.277 84 C C 2.926 177.751 174.990 -0.275 0.000 1.262 84 C CA 0.757 59.552 59.018 -0.372 0.000 1.733 84 C CB -0.971 26.329 27.740 -0.735 0.000 2.010 84 C HN 0.559 nan 8.230 nan 0.000 0.483 85 A N 0.614 123.361 122.820 -0.121 0.000 1.908 85 A HA -0.010 4.328 4.320 0.030 0.000 0.218 85 A C 2.352 179.918 177.584 -0.030 0.000 1.181 85 A CA 2.247 54.236 52.037 -0.080 0.000 0.627 85 A CB -0.853 17.819 19.000 -0.547 0.000 0.818 85 A HN 0.593 nan 8.150 nan 0.000 0.445 86 A N -0.166 122.637 122.820 -0.029 0.000 1.873 86 A HA -0.156 4.182 4.320 0.030 0.000 0.215 86 A C 1.843 179.424 177.584 -0.005 0.000 1.186 86 A CA 2.049 54.094 52.037 0.015 0.000 0.616 86 A CB -0.713 18.298 19.000 0.017 0.000 0.823 86 A HN 0.539 nan 8.150 nan 0.000 0.442 87 D N -0.095 120.280 120.400 -0.042 0.000 2.149 87 D HA -0.115 4.543 4.640 0.030 0.000 0.198 87 D C 1.496 177.777 176.300 -0.031 0.000 0.990 87 D CA 1.096 55.073 54.000 -0.039 0.000 0.839 87 D CB -0.204 40.558 40.800 -0.064 0.000 0.948 87 D HN 0.422 nan 8.370 nan 0.000 0.460 88 L N -1.076 120.122 121.223 -0.042 0.000 2.591 88 L HA 0.286 4.644 4.340 0.030 0.000 0.228 88 L C 1.476 178.371 176.870 0.040 0.000 1.133 88 L CA 0.335 55.176 54.840 0.000 0.000 0.880 88 L CB -0.082 41.981 42.059 0.006 0.000 1.033 88 L HN 0.273 nan 8.230 nan 0.000 0.450 89 G N 0.701 109.524 108.800 0.039 0.000 2.149 89 G HA2 -0.266 3.712 3.960 0.030 0.000 0.235 89 G HA3 -0.266 3.712 3.960 0.030 0.000 0.235 89 G C 0.266 175.212 174.900 0.077 0.000 1.018 89 G CA -0.286 44.846 45.100 0.052 0.000 0.728 89 G HN 0.287 nan 8.290 nan 0.000 0.508 90 L N 1.211 122.499 121.223 0.108 0.000 2.727 90 L HA 0.174 4.532 4.340 0.030 0.000 0.237 90 L C 1.729 178.704 176.870 0.174 0.000 1.370 90 L CA 0.098 55.037 54.840 0.164 0.000 1.248 90 L CB -0.496 41.706 42.059 0.238 0.000 1.556 90 L HN 0.393 nan 8.230 nan 0.000 0.420 91 N N 0.161 118.923 118.700 0.103 0.000 2.512 91 N HA -0.205 4.553 4.740 0.030 0.000 0.183 91 N C 1.361 176.898 175.510 0.045 0.000 1.073 91 N CA 0.793 53.887 53.050 0.073 0.000 0.911 91 N CB 0.021 38.536 38.487 0.047 0.000 0.964 91 N HN 0.327 nan 8.380 nan 0.000 0.447 92 K N -0.437 119.991 120.400 0.046 0.000 2.374 92 K HA 0.275 4.613 4.320 0.030 0.000 0.196 92 K C 0.103 176.685 176.600 -0.030 0.000 1.023 92 K CA 0.262 56.553 56.287 0.006 0.000 1.103 92 K CB 0.096 32.602 32.500 0.010 0.000 0.848 92 K HN 0.333 nan 8.250 nan 0.000 0.528 93 G N -0.223 108.564 108.800 -0.021 0.000 2.434 93 G HA2 -0.055 3.924 3.960 0.030 0.000 0.671 93 G HA3 -0.055 3.924 3.960 0.030 0.000 0.671 93 G C -1.450 173.413 174.900 -0.062 0.000 1.280 93 G CA -0.497 44.484 45.100 -0.198 0.000 0.975 93 G HN 0.219 nan 8.290 nan 0.000 0.510 94 Y N -3.217 117.063 120.300 -0.033 0.000 2.852 94 Y HA 0.859 5.422 4.550 0.022 0.000 0.350 94 Y C -0.625 175.242 175.900 -0.056 0.000 1.272 94 Y CA -0.953 57.121 58.100 -0.043 0.000 1.086 94 Y CB 0.865 39.305 38.460 -0.034 0.000 1.408 94 Y HN 0.916 nan 8.280 nan 0.000 0.447 95 R N 1.667 122.274 120.500 0.178 0.000 2.561 95 R HA 0.749 5.108 4.340 0.030 0.000 0.297 95 R C -1.723 174.634 176.300 0.095 0.000 0.969 95 R CA -0.771 55.382 56.100 0.088 0.000 0.879 95 R CB 1.608 31.924 30.300 0.025 0.000 1.178 95 R HN 0.898 nan 8.270 nan 0.000 0.445 96 M N 3.752 123.405 119.600 0.089 0.000 2.363 96 M HA 0.479 4.978 4.480 0.030 0.000 0.343 96 M C -1.059 175.253 176.300 0.021 0.000 1.165 96 M CA -0.949 54.376 55.300 0.041 0.000 1.046 96 M CB 2.190 34.823 32.600 0.056 0.000 1.648 96 M HN 0.290 nan 8.290 nan 0.000 0.452 97 V N 2.831 122.758 119.914 0.022 0.000 2.932 97 V HA 0.558 4.696 4.120 0.030 0.000 0.307 97 V C -1.063 175.065 176.094 0.056 0.000 1.147 97 V CA -0.812 61.491 62.300 0.005 0.000 0.951 97 V CB 2.551 34.319 31.823 -0.093 0.000 1.031 97 V HN 0.609 nan 8.190 nan 0.000 0.426 98 V N 3.283 123.198 119.914 0.002 0.000 2.482 98 V HA 0.483 4.622 4.120 0.030 0.000 0.295 98 V C -0.588 175.472 176.094 -0.057 0.000 1.026 98 V CA -0.790 61.490 62.300 -0.032 0.000 0.856 98 V CB 1.970 33.758 31.823 -0.059 0.000 1.001 98 V HN 0.855 nan 8.190 nan 0.000 0.424 99 N N 3.540 122.199 118.700 -0.068 0.000 2.414 99 N HA 0.375 5.133 4.740 0.030 0.000 0.256 99 N C -0.401 175.038 175.510 -0.119 0.000 1.029 99 N CA -0.299 52.708 53.050 -0.072 0.000 0.948 99 N CB 1.635 40.111 38.487 -0.019 0.000 1.102 99 N HN 0.773 nan 8.380 nan 0.000 0.496 100 E N 1.695 121.843 120.200 -0.087 0.000 2.145 100 E HA 0.590 4.958 4.350 0.030 0.000 0.270 100 E C 0.517 177.097 176.600 -0.034 0.000 0.906 100 E CA -0.525 55.824 56.400 -0.085 0.000 0.761 100 E CB 0.580 30.246 29.700 -0.057 0.000 1.116 100 E HN 0.688 nan 8.360 nan 0.000 0.408 101 G N 3.052 111.844 108.800 -0.013 0.000 2.749 101 G HA2 -0.296 3.683 3.960 0.030 0.000 0.242 101 G HA3 -0.296 3.683 3.960 0.030 0.000 0.242 101 G C 0.868 175.841 174.900 0.122 0.000 1.364 101 G CA -0.074 45.102 45.100 0.126 0.000 0.888 101 G HN 0.566 nan 8.290 nan 0.000 0.566 102 S N -0.186 115.591 115.700 0.128 0.000 2.356 102 S HA -0.087 4.401 4.470 0.030 0.000 0.223 102 S C 1.849 176.478 174.600 0.048 0.000 1.032 102 S CA 1.930 60.185 58.200 0.092 0.000 1.005 102 S CB -0.313 62.928 63.200 0.069 0.000 0.867 102 S HN 0.642 nan 8.310 nan 0.000 0.449 103 D N 0.957 121.375 120.400 0.030 0.000 2.219 103 D HA 0.010 4.668 4.640 0.030 0.000 0.205 103 D C 1.991 178.287 176.300 -0.006 0.000 0.970 103 D CA 0.910 54.914 54.000 0.007 0.000 0.851 103 D CB -0.594 40.206 40.800 -0.001 0.000 0.943 103 D HN 0.470 nan 8.370 nan 0.000 0.488 104 G N -0.639 108.158 108.800 -0.005 0.000 2.650 104 G HA2 0.161 4.139 3.960 0.030 0.000 0.214 104 G HA3 0.161 4.139 3.960 0.030 0.000 0.214 104 G C 1.219 176.107 174.900 -0.020 0.000 1.136 104 G CA 0.626 45.711 45.100 -0.025 0.000 0.789 104 G HN 0.444 nan 8.290 nan 0.000 0.536 105 G N -0.860 107.944 108.800 0.007 0.000 2.132 105 G HA2 -0.277 3.702 3.960 0.030 0.000 0.234 105 G HA3 -0.277 3.702 3.960 0.030 0.000 0.234 105 G C 0.216 175.142 174.900 0.043 0.000 0.989 105 G CA 0.368 45.482 45.100 0.024 0.000 0.676 105 G HN 0.783 nan 8.290 nan 0.000 0.522 106 Q N 0.164 119.975 119.800 0.018 0.000 2.300 106 Q HA 0.521 4.879 4.340 0.030 0.000 0.280 106 Q C 1.162 177.205 176.000 0.072 0.000 1.033 106 Q CA 0.859 56.636 55.803 -0.042 0.000 0.903 106 Q CB 0.442 28.999 28.738 -0.303 0.000 1.195 106 Q HN 0.245 nan 8.270 nan 0.000 0.386 107 S N 2.305 118.055 115.700 0.084 0.000 2.599 107 S HA 0.152 4.640 4.470 0.030 0.000 0.236 107 S C -0.364 174.321 174.600 0.141 0.000 1.077 107 S CA -0.235 58.053 58.200 0.145 0.000 0.906 107 S CB 0.963 64.228 63.200 0.109 0.000 0.804 107 S HN 0.475 nan 8.310 nan 0.000 0.497 108 V N 2.836 122.761 119.914 0.018 0.000 2.357 108 V HA 0.353 4.491 4.120 0.030 0.000 0.284 108 V C -1.199 174.888 176.094 -0.011 0.000 1.018 108 V CA -0.587 61.662 62.300 -0.085 0.000 0.841 108 V CB 0.634 32.051 31.823 -0.676 0.000 0.991 108 V HN 0.391 nan 8.190 nan 0.000 0.437 109 Y N 4.316 124.661 120.300 0.074 0.000 2.851 109 Y HA 0.348 4.918 4.550 0.035 0.000 0.369 109 Y C 0.499 176.567 175.900 0.280 0.000 1.226 109 Y CA -0.061 58.126 58.100 0.145 0.000 1.949 109 Y CB -0.508 38.015 38.460 0.104 0.000 2.059 109 Y HN 0.754 nan 8.280 nan 0.000 0.420 110 H N -1.170 118.019 119.070 0.198 0.000 3.277 110 H HA 0.407 4.983 4.556 0.033 0.000 0.329 110 H C -1.089 174.432 175.328 0.322 0.000 1.034 110 H CA -0.745 55.472 56.048 0.282 0.000 1.530 110 H CB 0.655 30.668 29.762 0.418 0.000 1.837 110 H HN 0.069 nan 8.280 nan 0.000 0.493 111 V N 6.794 126.725 119.914 0.030 0.000 2.790 111 V HA 0.028 4.167 4.120 0.030 0.000 0.304 111 V C 0.400 176.647 176.094 0.255 0.000 1.142 111 V CA 1.221 63.539 62.300 0.030 0.000 1.282 111 V CB -0.411 31.356 31.823 -0.094 0.000 0.877 111 V HN 0.909 nan 8.190 nan 0.000 0.504 112 H N 3.263 122.393 119.070 0.100 0.000 3.003 112 H HA 0.628 5.203 4.556 0.032 0.000 0.327 112 H C -1.712 173.616 175.328 0.001 0.000 1.353 112 H CA -1.255 54.839 56.048 0.076 0.000 1.142 112 H CB 1.796 31.645 29.762 0.144 0.000 1.864 112 H HN 0.502 nan 8.280 nan 0.000 0.529 113 L N 1.688 122.914 121.223 0.005 0.000 2.346 113 L HA 0.402 4.760 4.340 0.030 0.000 0.276 113 L C -0.710 176.113 176.870 -0.080 0.000 1.006 113 L CA -0.329 54.485 54.840 -0.044 0.000 0.817 113 L CB 1.476 43.505 42.059 -0.050 0.000 1.272 113 L HN 0.664 nan 8.230 nan 0.000 0.421 114 H N 3.774 122.813 119.070 -0.053 0.000 2.472 114 H HA 0.630 5.202 4.556 0.027 0.000 0.335 114 H C -1.105 174.076 175.328 -0.245 0.000 1.136 114 H CA -0.663 55.342 56.048 -0.073 0.000 1.264 114 H CB 2.118 31.902 29.762 0.038 0.000 1.486 114 H HN 0.404 nan 8.280 nan 0.000 0.517 115 V N 4.696 124.401 119.914 -0.347 0.000 2.524 115 V HA 0.207 4.346 4.120 0.030 0.000 0.297 115 V C -0.706 175.145 176.094 -0.404 0.000 1.035 115 V CA -0.637 61.332 62.300 -0.553 0.000 0.867 115 V CB 1.684 32.792 31.823 -1.192 0.000 1.004 115 V HN 0.417 nan 8.190 nan 0.000 0.426 116 L N 4.408 125.524 121.223 -0.178 0.000 2.362 116 L HA 1.020 5.378 4.340 0.030 0.000 0.275 116 L C 0.527 177.407 176.870 0.015 0.000 0.998 116 L CA 0.192 54.966 54.840 -0.110 0.000 0.820 116 L CB 1.976 43.907 42.059 -0.212 0.000 1.270 116 L HN 0.802 nan 8.230 nan 0.000 0.415 117 G N -0.329 108.505 108.800 0.057 0.000 2.663 117 G HA2 0.540 4.518 3.960 0.030 0.000 0.299 117 G HA3 0.540 4.518 3.960 0.030 0.000 0.299 117 G C 0.123 175.072 174.900 0.082 0.000 1.372 117 G CA 0.016 45.175 45.100 0.098 0.000 0.781 117 G HN 0.912 nan 8.290 nan 0.000 0.491 118 G N -1.115 107.731 108.800 0.077 0.000 2.175 118 G HA2 0.056 4.034 3.960 0.030 0.000 0.244 118 G HA3 0.056 4.034 3.960 0.030 0.000 0.244 118 G C 0.285 175.208 174.900 0.037 0.000 0.982 118 G CA 1.333 46.470 45.100 0.063 0.000 0.641 118 G HN 1.671 nan 8.290 nan 0.000 0.527 119 R N -1.481 119.027 120.500 0.014 0.000 2.690 119 R HA 0.646 5.004 4.340 0.030 0.000 0.269 119 R C -0.695 175.568 176.300 -0.061 0.000 1.037 119 R CA -0.947 55.147 56.100 -0.009 0.000 0.877 119 R CB 0.464 30.764 30.300 -0.001 0.000 1.255 119 R HN 0.170 nan 8.270 nan 0.000 0.467 120 Q N 2.334 122.080 119.800 -0.089 0.000 2.255 120 Q HA 0.151 4.509 4.340 0.030 0.000 0.280 120 Q C -0.651 175.112 176.000 -0.395 0.000 1.068 120 Q CA 0.430 56.133 55.803 -0.167 0.000 0.911 120 Q CB 0.701 29.374 28.738 -0.107 0.000 1.157 120 Q HN 0.511 nan 8.270 nan 0.000 0.380 121 M N 3.914 123.333 119.600 -0.302 0.000 2.249 121 M HA 0.246 4.744 4.480 0.030 0.000 0.351 121 M C -0.267 175.835 176.300 -0.330 0.000 1.180 121 M CA -0.056 55.051 55.300 -0.323 0.000 1.127 121 M CB 0.657 33.192 32.600 -0.108 0.000 1.546 121 M HN 0.737 nan 8.290 nan 0.000 0.461 122 H N 0.264 119.392 119.070 0.096 0.000 2.530 122 H HA 0.504 5.079 4.556 0.031 0.000 0.342 122 H C -1.036 174.469 175.328 0.295 0.000 1.312 122 H CA -0.468 55.664 56.048 0.140 0.000 1.376 122 H CB 1.667 31.477 29.762 0.079 0.000 1.692 122 H HN 0.653 nan 8.280 nan 0.000 0.622 123 W N 2.118 123.485 121.300 0.113 0.000 2.998 123 W HA 0.256 4.931 4.660 0.025 0.000 0.335 123 W C -2.295 174.244 176.519 0.033 0.000 1.110 123 W CA -1.857 55.513 57.345 0.042 0.000 1.230 123 W CB 1.762 31.234 29.460 0.019 0.000 1.405 123 W HN 0.579 nan 8.180 nan 0.000 0.493 124 P HA 0.167 nan 4.420 nan 0.000 0.273 124 P C -2.399 174.583 177.300 -0.530 0.000 1.250 124 P CA -0.610 61.965 63.100 -0.874 0.000 0.793 124 P CB 0.504 31.836 31.700 -0.612 0.000 1.011 125 P HA 0.192 nan 4.420 nan 0.000 0.214 125 P C 0.132 177.285 177.300 -0.245 0.000 1.807 125 P CA 0.375 63.282 63.100 -0.322 0.000 0.921 125 P CB -0.265 31.237 31.700 -0.330 0.000 1.835 126 G N 0.000 108.679 108.800 -0.201 0.000 5.446 126 G HA2 0.000 3.978 3.960 0.030 0.000 0.244 126 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 126 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925