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 3cyl_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DDc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.660 174.600 0.100 0.000 1.055 1 S CA 0.000 58.239 58.200 0.065 0.000 1.107 1 S CB 0.000 63.232 63.200 0.054 0.000 0.593 2 L N 0.382 121.679 121.223 0.124 0.000 2.191 2 L HA 0.022 4.989 4.340 1.045 0.000 0.212 2 L C 2.318 179.221 176.870 0.055 0.000 1.103 2 L CA 1.794 56.705 54.840 0.118 0.000 0.769 2 L CB -0.597 41.536 42.059 0.124 0.000 0.908 2 L HN 0.720 nan 8.230 nan 0.000 0.438 3 F N 1.480 121.438 119.950 0.013 0.000 2.102 3 F HA -0.228 4.925 4.527 1.044 0.000 0.298 3 F C 2.276 178.082 175.800 0.009 0.000 1.105 3 F CA 1.861 59.861 58.000 0.000 0.000 1.239 3 F CB -0.073 38.911 39.000 -0.028 0.000 0.991 3 F HN -0.013 nan 8.300 nan 0.000 0.474 4 E N 0.462 120.492 120.200 -0.282 0.000 2.106 4 E HA -0.161 4.815 4.350 1.045 0.000 0.192 4 E C 1.996 178.495 176.600 -0.169 0.000 0.984 4 E CA 1.292 57.548 56.400 -0.241 0.000 0.806 4 E CB -0.707 28.813 29.700 -0.299 0.000 0.750 4 E HN 0.458 nan 8.360 nan 0.000 0.458 5 L N 0.359 121.544 121.223 -0.063 0.000 2.017 5 L HA -0.029 4.938 4.340 1.045 0.000 0.208 5 L C 2.085 178.879 176.870 -0.127 0.000 1.073 5 L CA 2.421 57.244 54.840 -0.027 0.000 0.745 5 L CB -1.058 41.057 42.059 0.093 0.000 0.894 5 L HN 0.164 nan 8.230 nan 0.000 0.432 6 G N -0.795 107.910 108.800 -0.158 0.000 2.422 6 G HA2 -0.331 4.256 3.960 1.045 0.000 0.218 6 G HA3 -0.331 4.256 3.960 1.045 0.000 0.218 6 G C 1.734 176.511 174.900 -0.205 0.000 1.146 6 G CA 0.887 45.894 45.100 -0.155 0.000 0.769 6 G HN 0.469 nan 8.290 nan 0.000 0.547 7 K N -0.367 119.829 120.400 -0.340 0.000 2.057 7 K HA 0.051 4.997 4.320 1.045 0.000 0.206 7 K C 2.618 179.143 176.600 -0.126 0.000 1.050 7 K CA 1.031 57.160 56.287 -0.263 0.000 0.935 7 K CB -0.210 32.081 32.500 -0.349 0.000 0.715 7 K HN 0.286 nan 8.250 nan 0.000 0.439 8 M N 0.558 120.095 119.600 -0.105 0.000 2.159 8 M HA -0.179 4.928 4.480 1.045 0.000 0.263 8 M C 1.909 178.146 176.300 -0.105 0.000 1.063 8 M CA 1.097 56.337 55.300 -0.099 0.000 1.110 8 M CB -0.185 32.298 32.600 -0.194 0.000 1.374 8 M HN 0.156 nan 8.290 nan 0.000 0.411 9 I N 0.218 120.706 120.570 -0.136 0.000 2.226 9 I HA -0.264 4.533 4.170 1.045 0.000 0.245 9 I C 2.352 178.417 176.117 -0.087 0.000 1.100 9 I CA 1.436 62.650 61.300 -0.144 0.000 1.374 9 I CB -1.226 36.673 38.000 -0.168 0.000 1.057 9 I HN 0.381 nan 8.210 nan 0.000 0.413 10 L N 0.369 121.542 121.223 -0.084 0.000 2.017 10 L HA -0.264 4.703 4.340 1.045 0.000 0.208 10 L C 2.651 179.460 176.870 -0.102 0.000 1.073 10 L CA 1.590 56.385 54.840 -0.075 0.000 0.745 10 L CB -0.256 41.748 42.059 -0.093 0.000 0.894 10 L HN 0.320 nan 8.230 nan 0.000 0.432 11 Q N -0.635 119.070 119.800 -0.160 0.000 2.096 11 Q HA -0.231 4.736 4.340 1.045 0.000 0.204 11 Q C 2.048 178.025 176.000 -0.038 0.000 0.982 11 Q CA 1.655 57.300 55.803 -0.263 0.000 0.850 11 Q CB 0.028 28.484 28.738 -0.470 0.000 0.901 11 Q HN 0.510 nan 8.270 nan 0.000 0.422 12 E N 0.182 120.399 120.200 0.029 0.000 2.060 12 E HA -0.048 4.929 4.350 1.045 0.000 0.189 12 E C 1.351 177.976 176.600 0.041 0.000 0.974 12 E CA 1.158 57.613 56.400 0.092 0.000 0.808 12 E CB -0.135 29.589 29.700 0.039 0.000 0.768 12 E HN 0.413 nan 8.360 nan 0.000 0.453 16 K N 1.350 121.740 120.400 -0.017 0.000 2.156 16 K HA 0.330 5.276 4.320 1.045 0.000 0.254 16 K C -0.533 176.064 176.600 -0.006 0.000 0.950 16 K CA -0.960 55.307 56.287 -0.033 0.000 0.849 16 K CB 1.672 34.130 32.500 -0.070 0.000 1.100 16 K HN 0.139 nan 8.250 nan 0.000 0.434 17 N N 4.330 123.016 118.700 -0.023 0.000 2.411 17 N HA -0.038 5.329 4.740 1.045 0.000 0.265 17 N C -1.513 174.013 175.510 0.026 0.000 1.266 17 N CA -0.867 52.181 53.050 -0.003 0.000 0.889 17 N CB 0.821 39.304 38.487 -0.007 0.000 1.069 17 N HN 0.252 nan 8.380 nan 0.000 0.476 18 P HA -0.114 nan 4.420 nan 0.000 0.216 18 P C 0.899 178.280 177.300 0.135 0.000 1.153 18 P CA 1.191 64.379 63.100 0.147 0.000 0.848 18 P CB 0.113 31.860 31.700 0.079 0.000 0.787 19 A N 0.583 123.453 122.820 0.083 0.000 1.898 19 A HA -0.171 4.776 4.320 1.045 0.000 0.216 19 A C 2.451 180.075 177.584 0.068 0.000 1.181 19 A CA 1.959 54.048 52.037 0.088 0.000 0.620 19 A CB -1.234 17.818 19.000 0.086 0.000 0.819 19 A HN 0.141 nan 8.150 nan 0.000 0.442 20 K N -0.369 120.054 120.400 0.037 0.000 2.002 20 K HA -0.112 4.835 4.320 1.045 0.000 0.209 20 K C 2.142 178.702 176.600 -0.067 0.000 1.048 20 K CA 1.846 58.146 56.287 0.020 0.000 0.930 20 K CB -0.183 32.319 32.500 0.004 0.000 0.714 20 K HN 0.412 nan 8.250 nan 0.000 0.438 21 S N -0.900 114.671 115.700 -0.215 0.000 2.446 21 S HA 0.001 5.097 4.470 1.045 0.000 0.225 21 S C 0.705 174.908 174.600 -0.662 0.000 1.016 21 S CA 0.577 58.462 58.200 -0.525 0.000 0.943 21 S CB 0.059 62.616 63.200 -1.072 0.000 0.786 21 S HN 0.359 nan 8.310 nan 0.000 0.508 22 Y N -0.186 120.144 120.300 0.049 0.000 2.563 22 Y HA 0.388 5.566 4.550 1.047 0.000 0.250 22 Y C 2.051 177.978 175.900 0.045 0.000 1.126 22 Y CA -0.593 57.531 58.100 0.040 0.000 1.231 22 Y CB -0.503 37.939 38.460 -0.031 0.000 1.288 22 Y HN 0.209 nan 8.280 nan 0.000 0.537 23 G N 0.945 109.826 108.800 0.136 0.000 2.448 23 G HA2 0.147 4.733 3.960 1.045 0.000 0.219 23 G HA3 0.147 4.733 3.960 1.045 0.000 0.219 23 G C 0.564 175.530 174.900 0.110 0.000 1.127 23 G CA 0.842 46.017 45.100 0.124 0.000 0.766 23 G HN 0.328 nan 8.290 nan 0.000 0.552 24 A N -1.199 121.644 122.820 0.038 0.000 2.741 24 A HA 0.551 5.498 4.320 1.045 0.000 0.298 24 A C -1.748 175.813 177.584 -0.038 0.000 1.153 24 A CA -0.507 51.539 52.037 0.017 0.000 0.816 24 A CB 0.356 19.380 19.000 0.040 0.000 1.396 24 A HN 0.322 nan 8.150 nan 0.000 0.407 25 Y N 1.737 122.009 120.300 -0.046 0.000 2.386 25 Y HA 0.533 5.699 4.550 1.027 0.000 0.334 25 Y C 0.706 176.580 175.900 -0.043 0.000 1.002 25 Y CA 0.582 58.648 58.100 -0.058 0.000 1.068 25 Y CB 1.533 39.980 38.460 -0.021 0.000 1.203 25 Y HN 1.979 nan 8.280 nan 0.000 0.443 26 G N 2.697 111.260 108.800 -0.395 0.000 2.564 26 G HA2 -0.322 4.265 3.960 1.045 0.000 0.273 26 G HA3 -0.322 4.265 3.960 1.045 0.000 0.273 26 G C 0.529 175.351 174.900 -0.131 0.000 1.242 26 G CA 0.067 44.899 45.100 -0.446 0.000 0.951 26 G HN 0.935 nan 8.290 nan 0.000 0.564 27 c N 0.711 119.237 118.600 -0.122 0.000 2.906 27 c HA 0.357 5.554 4.570 1.045 0.000 0.274 27 c C 1.918 176.048 174.090 0.068 0.000 1.257 27 c CA 0.620 56.963 56.329 0.024 0.000 1.695 27 c CB -1.084 41.424 42.510 -0.003 0.000 1.958 27 c HN 0.608 nan 8.230 nan 0.000 0.619 28 N N -1.086 117.660 118.700 0.077 0.000 2.218 28 N HA 0.074 5.441 4.740 1.045 0.000 0.224 28 N C -0.343 175.235 175.510 0.113 0.000 1.248 28 N CA 0.159 53.275 53.050 0.110 0.000 0.875 28 N CB 0.423 38.996 38.487 0.143 0.000 1.165 28 N HN 0.308 nan 8.380 nan 0.000 0.485 29 c N 1.697 120.384 118.600 0.145 0.000 2.349 29 c HA 0.534 5.731 4.570 1.045 0.000 0.348 29 c C 1.718 175.898 174.090 0.150 0.000 1.223 29 c CA 0.175 56.597 56.329 0.156 0.000 1.746 29 c CB -0.415 42.248 42.510 0.253 0.000 2.360 29 c HN 0.760 nan 8.230 nan 0.000 0.533 30 G N 2.848 111.721 108.800 0.122 0.000 2.550 30 G HA2 -0.259 4.327 3.960 1.045 0.000 0.233 30 G HA3 -0.259 4.327 3.960 1.045 0.000 0.233 30 G C 0.412 175.381 174.900 0.115 0.000 1.170 30 G CA 0.485 45.658 45.100 0.121 0.000 0.693 30 G HN 1.493 nan 8.290 nan 0.000 0.512 31 V N 0.380 120.363 119.914 0.115 0.000 3.484 31 V HA 0.640 5.387 4.120 1.045 0.000 0.304 31 V C 1.109 177.260 176.094 0.094 0.000 1.116 31 V CA -0.160 62.204 62.300 0.108 0.000 1.187 31 V CB 1.086 32.976 31.823 0.111 0.000 1.062 31 V HN 1.155 nan 8.190 nan 0.000 0.489 32 L N 3.699 124.972 121.223 0.084 0.000 2.349 32 L HA 0.775 5.742 4.340 1.045 0.000 0.275 32 L C 0.678 177.590 176.870 0.070 0.000 1.115 32 L CA 1.709 56.593 54.840 0.074 0.000 0.820 32 L CB -0.058 42.039 42.059 0.064 0.000 1.135 32 L HN 1.785 nan 8.230 nan 0.000 0.445 33 G N 4.761 113.600 108.800 0.065 0.000 2.796 33 G HA2 -0.203 4.384 3.960 1.045 0.000 0.226 33 G HA3 -0.203 4.384 3.960 1.045 0.000 0.226 33 G C -0.362 174.583 174.900 0.074 0.000 1.381 33 G CA -0.167 44.969 45.100 0.060 0.000 0.867 33 G HN 0.870 nan 8.290 nan 0.000 0.552 34 R N -0.556 119.995 120.500 0.084 0.000 2.828 34 R HA 0.762 5.729 4.340 1.045 0.000 0.264 34 R C 0.435 176.813 176.300 0.129 0.000 1.022 34 R CA -0.163 56.017 56.100 0.134 0.000 1.021 34 R CB 1.847 32.249 30.300 0.170 0.000 1.163 34 R HN 1.391 nan 8.270 nan 0.000 0.494 35 G N 0.281 109.165 108.800 0.140 0.000 2.677 35 G HA2 0.212 4.799 3.960 1.045 0.000 0.291 35 G HA3 0.212 4.799 3.960 1.045 0.000 0.291 35 G C -1.614 173.282 174.900 -0.008 0.000 1.435 35 G CA -0.860 44.281 45.100 0.068 0.000 0.826 35 G HN 0.415 nan 8.290 nan 0.000 0.491 36 K N 1.181 121.548 120.400 -0.056 0.000 2.453 36 K HA 0.186 5.133 4.320 1.045 0.000 0.280 36 K C -2.106 174.386 176.600 -0.180 0.000 1.045 36 K CA -0.700 55.496 56.287 -0.151 0.000 1.059 36 K CB 0.293 32.732 32.500 -0.102 0.000 0.901 36 K HN 0.049 nan 8.250 nan 0.000 0.475 37 P HA -0.029 nan 4.420 nan 0.000 0.265 37 P C -0.147 176.998 177.300 -0.259 0.000 1.193 37 P CA -0.107 62.859 63.100 -0.223 0.000 0.765 37 P CB 0.675 32.246 31.700 -0.214 0.000 0.823 38 K N 1.739 121.905 120.400 -0.390 0.000 2.243 38 K HA 0.020 4.967 4.320 1.045 0.000 0.201 38 K C 0.593 176.935 176.600 -0.430 0.000 1.051 38 K CA 1.297 57.239 56.287 -0.576 0.000 0.970 38 K CB -0.233 31.502 32.500 -1.274 0.000 0.755 38 K HN 0.679 nan 8.250 nan 0.000 0.465 39 D N -3.137 117.094 120.400 -0.281 0.000 2.851 39 D HA 0.196 5.463 4.640 1.045 0.000 0.339 39 D C 0.529 176.810 176.300 -0.031 0.000 1.347 39 D CA -0.060 53.883 54.000 -0.096 0.000 0.888 39 D CB 0.061 40.869 40.800 0.014 0.000 1.431 39 D HN -0.175 nan 8.370 nan 0.000 0.509 40 A N -0.229 122.601 122.820 0.016 0.000 1.877 40 A HA -0.074 4.873 4.320 1.045 0.000 0.216 40 A C 1.979 179.577 177.584 0.024 0.000 1.186 40 A CA 2.669 54.716 52.037 0.017 0.000 0.620 40 A CB -1.397 17.619 19.000 0.027 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.443 41 T N -0.203 114.381 114.554 0.049 0.000 2.720 41 T HA -0.165 4.812 4.350 1.045 0.000 0.268 41 T C 1.740 176.453 174.700 0.022 0.000 1.037 41 T CA 1.764 63.867 62.100 0.005 0.000 1.144 41 T CB -0.397 68.406 68.868 -0.108 0.000 0.864 41 T HN 0.576 nan 8.240 nan 0.000 0.444 42 D N 0.553 121.020 120.400 0.111 0.000 2.144 42 D HA -0.055 5.212 4.640 1.045 0.000 0.200 42 D C 2.278 178.610 176.300 0.053 0.000 0.978 42 D CA 0.846 54.911 54.000 0.108 0.000 0.833 42 D CB -0.169 40.631 40.800 0.001 0.000 0.961 42 D HN 0.247 nan 8.370 nan 0.000 0.470 43 R N -0.541 119.970 120.500 0.017 0.000 2.096 43 R HA -0.082 4.885 4.340 1.045 0.000 0.235 43 R C 2.326 178.681 176.300 0.092 0.000 1.127 43 R CA 1.419 57.542 56.100 0.040 0.000 0.968 43 R CB -0.477 29.817 30.300 -0.009 0.000 0.861 43 R HN 0.221 nan 8.270 nan 0.000 0.440 44 c N -0.513 118.105 118.600 0.029 0.000 2.413 44 c HA -0.165 5.032 4.570 1.045 0.000 0.276 44 c C 2.828 176.918 174.090 -0.000 0.000 1.248 44 c CA 0.658 56.981 56.329 -0.009 0.000 1.742 44 c CB -1.027 41.431 42.510 -0.087 0.000 2.017 44 c HN 0.685 nan 8.230 nan 0.000 0.481 45 c N -0.856 117.749 118.600 0.009 0.000 2.435 45 c HA -0.110 5.087 4.570 1.045 0.000 0.279 45 c C 2.518 176.659 174.090 0.084 0.000 1.321 45 c CA 0.969 57.311 56.329 0.021 0.000 1.752 45 c CB -1.641 40.894 42.510 0.040 0.000 1.959 45 c HN 0.735 nan 8.230 nan 0.000 0.500 46 Y N 1.432 121.724 120.300 -0.013 0.000 2.145 46 Y HA -0.182 4.992 4.550 1.041 0.000 0.286 46 Y C 2.389 178.277 175.900 -0.019 0.000 1.145 46 Y CA 1.850 59.941 58.100 -0.015 0.000 1.148 46 Y CB -0.460 37.988 38.460 -0.019 0.000 0.981 46 Y HN 0.072 nan 8.280 nan 0.000 0.507 47 V N 0.855 120.809 119.914 0.068 0.000 2.332 47 V HA -0.361 4.386 4.120 1.045 0.000 0.248 47 V C 2.492 178.520 176.094 -0.109 0.000 1.055 47 V CA 2.422 64.696 62.300 -0.043 0.000 1.038 47 V CB -0.989 30.869 31.823 0.058 0.000 0.651 47 V HN 0.632 nan 8.190 nan 0.000 0.450 48 H N 0.473 119.427 119.070 -0.195 0.000 2.319 48 H HA -0.189 4.994 4.556 1.043 0.000 0.299 48 H C 2.458 177.538 175.328 -0.413 0.000 1.092 48 H CA 2.129 57.996 56.048 -0.302 0.000 1.302 48 H CB 0.180 29.742 29.762 -0.334 0.000 1.373 48 H HN 0.374 nan 8.280 nan 0.000 0.497 49 K N -0.251 119.944 120.400 -0.342 0.000 2.097 49 K HA -0.115 4.831 4.320 1.045 0.000 0.206 49 K C 2.546 178.986 176.600 -0.267 0.000 1.049 49 K CA 1.329 57.410 56.287 -0.343 0.000 0.933 49 K CB -0.028 32.362 32.500 -0.183 0.000 0.717 49 K HN 0.288 nan 8.250 nan 0.000 0.442 50 c N -0.006 118.394 118.600 -0.333 0.000 2.440 50 c HA -0.128 5.068 4.570 1.045 0.000 0.278 50 c C 2.946 176.942 174.090 -0.156 0.000 1.295 50 c CA 0.164 56.327 56.329 -0.277 0.000 1.738 50 c CB -0.786 41.486 42.510 -0.398 0.000 1.987 50 c HN 0.672 nan 8.230 nan 0.000 0.492 51 c N -0.253 118.252 118.600 -0.160 0.000 2.429 51 c HA -0.129 5.068 4.570 1.045 0.000 0.277 51 c C 2.611 176.713 174.090 0.020 0.000 1.262 51 c CA 0.996 57.280 56.329 -0.076 0.000 1.733 51 c CB -1.474 40.986 42.510 -0.083 0.000 2.010 51 c HN 0.650 nan 8.230 nan 0.000 0.483 52 Y N 1.115 121.271 120.300 -0.240 0.000 2.181 52 Y HA 0.055 5.232 4.550 1.044 0.000 0.288 52 Y C 1.820 177.642 175.900 -0.131 0.000 1.146 52 Y CA 1.118 59.096 58.100 -0.203 0.000 1.164 52 Y CB -1.030 37.283 38.460 -0.244 0.000 0.982 52 Y HN 0.414 nan 8.280 nan 0.000 0.515 58 L N 2.677 123.881 121.223 -0.032 0.000 2.461 58 L HA 0.195 5.162 4.340 1.045 0.000 0.272 58 L C 0.432 177.276 176.870 -0.044 0.000 1.197 58 L CA 0.531 55.341 54.840 -0.049 0.000 0.836 58 L CB 0.674 42.681 42.059 -0.088 0.000 1.105 58 L HN 0.165 nan 8.230 nan 0.000 0.477 59 T N -1.673 112.857 114.554 -0.040 0.000 3.071 59 T HA 0.600 5.576 4.350 1.045 0.000 0.311 59 T C 0.235 174.917 174.700 -0.030 0.000 1.042 59 T CA -0.076 62.005 62.100 -0.032 0.000 1.028 59 T CB 1.798 70.652 68.868 -0.023 0.000 1.068 59 T HN 0.956 nan 8.240 nan 0.000 0.451 60 G N 0.944 109.728 108.800 -0.028 0.000 2.211 60 G HA2 -0.040 4.546 3.960 1.045 0.000 0.201 60 G HA3 -0.040 4.546 3.960 1.045 0.000 0.201 60 G C 0.366 175.251 174.900 -0.023 0.000 0.997 60 G CA 0.222 45.309 45.100 -0.022 0.000 0.652 60 G HN 2.078 nan 8.290 nan 0.000 0.500 68 P HA -0.109 nan 4.420 nan 0.000 0.218 68 P C 1.063 178.231 177.300 -0.220 0.000 1.149 68 P CA 1.513 64.325 63.100 -0.481 0.000 0.817 68 P CB 0.348 31.319 31.700 -1.214 0.000 0.785 69 K N -0.236 120.109 120.400 -0.092 0.000 2.098 69 K HA 0.013 4.960 4.320 1.045 0.000 0.203 69 K C 1.760 178.381 176.600 0.034 0.000 1.051 69 K CA 1.030 57.333 56.287 0.027 0.000 0.957 69 K CB -0.303 32.227 32.500 0.050 0.000 0.738 69 K HN -0.012 nan 8.250 nan 0.000 0.447 70 K N 0.723 121.130 120.400 0.012 0.000 2.202 70 K HA 0.054 5.000 4.320 1.045 0.000 0.201 70 K C -0.260 176.354 176.600 0.023 0.000 1.051 70 K CA 0.320 56.619 56.287 0.020 0.000 0.977 70 K CB 0.104 32.611 32.500 0.011 0.000 0.792 70 K HN 0.183 nan 8.250 nan 0.000 0.469 71 D N 2.428 122.843 120.400 0.024 0.000 2.371 71 D HA 0.063 5.330 4.640 1.045 0.000 0.256 71 D C 0.315 176.655 176.300 0.067 0.000 1.193 71 D CA 0.233 54.261 54.000 0.047 0.000 0.881 71 D CB 0.664 41.497 40.800 0.055 0.000 1.143 71 D HN -0.207 nan 8.370 nan 0.000 0.473 72 R N 1.765 122.284 120.500 0.032 0.000 2.615 72 R HA 0.416 5.383 4.340 1.045 0.000 0.270 72 R C -0.197 176.133 176.300 0.051 0.000 1.081 72 R CA -0.418 55.661 56.100 -0.035 0.000 1.154 72 R CB -0.003 30.282 30.300 -0.025 0.000 1.063 72 R HN 0.535 nan 8.270 nan 0.000 0.519 73 Y N -3.716 116.660 120.300 0.127 0.000 2.638 73 Y HA 0.573 5.749 4.550 1.043 0.000 0.335 73 Y C -0.880 175.123 175.900 0.172 0.000 1.155 73 Y CA -1.224 56.948 58.100 0.120 0.000 1.046 73 Y CB 0.841 39.364 38.460 0.105 0.000 1.303 73 Y HN 0.345 nan 8.280 nan 0.000 0.460 74 S N 1.499 117.447 115.700 0.412 0.000 2.578 74 S HA 0.717 5.814 4.470 1.045 0.000 0.283 74 S C -1.422 173.462 174.600 0.474 0.000 1.195 74 S CA -0.581 57.805 58.200 0.310 0.000 1.050 74 S CB 0.718 64.020 63.200 0.171 0.000 1.012 74 S HN 0.812 nan 8.310 nan 0.000 0.511 75 Y N -0.845 119.596 120.300 0.234 0.000 2.656 75 Y HA 0.757 5.934 4.550 1.044 0.000 0.334 75 Y C -0.712 175.295 175.900 0.177 0.000 1.179 75 Y CA -1.156 57.074 58.100 0.216 0.000 1.050 75 Y CB 0.531 39.162 38.460 0.285 0.000 1.308 75 Y HN 0.654 nan 8.280 nan 0.000 0.456 76 S N 0.858 116.699 115.700 0.234 0.000 2.704 76 S HA 0.538 5.634 4.470 1.045 0.000 0.296 76 S C -1.934 172.884 174.600 0.363 0.000 1.138 76 S CA -0.754 57.523 58.200 0.128 0.000 0.875 76 S CB 2.186 65.455 63.200 0.116 0.000 1.151 76 S HN 1.126 nan 8.310 nan 0.000 0.500 77 W N 1.795 123.124 121.300 0.049 0.000 2.336 77 W HA 0.474 5.762 4.660 1.047 0.000 0.315 77 W C -1.425 175.124 176.519 0.050 0.000 1.016 77 W CA -0.628 56.767 57.345 0.082 0.000 1.318 77 W CB 1.056 30.549 29.460 0.056 0.000 1.247 77 W HN 0.542 nan 8.180 nan 0.000 0.414 78 K N 3.433 123.761 120.400 -0.120 0.000 2.426 78 K HA 0.249 5.196 4.320 1.045 0.000 0.254 78 K C 0.186 176.597 176.600 -0.315 0.000 0.936 78 K CA 0.365 56.559 56.287 -0.156 0.000 0.801 78 K CB 1.318 33.788 32.500 -0.049 0.000 1.139 78 K HN 0.747 nan 8.250 nan 0.000 0.424 79 D N 2.577 122.811 120.400 -0.277 0.000 2.701 79 D HA -0.232 5.035 4.640 1.045 0.000 0.235 79 D C 0.106 176.128 176.300 -0.463 0.000 1.155 79 D CA 1.530 55.366 54.000 -0.272 0.000 0.649 79 D CB -1.753 38.943 40.800 -0.173 0.000 1.050 79 D HN 0.686 nan 8.370 nan 0.000 0.425 80 K N -1.251 118.629 120.400 -0.867 0.000 3.071 80 K HA -0.150 4.797 4.320 1.045 0.000 0.262 80 K C -0.143 175.679 176.600 -1.296 0.000 0.977 80 K CA 1.269 56.681 56.287 -1.458 0.000 0.721 80 K CB -2.060 30.116 32.500 -0.539 0.000 1.293 80 K HN 0.826 nan 8.250 nan 0.000 0.475 81 T N 0.406 114.326 114.554 -1.057 0.000 2.893 81 T HA 0.509 5.486 4.350 1.045 0.000 0.293 81 T C 0.196 174.796 174.700 -0.167 0.000 1.027 81 T CA -0.775 61.056 62.100 -0.449 0.000 0.988 81 T CB 1.752 70.474 68.868 -0.243 0.000 1.043 81 T HN 0.126 nan 8.240 nan 0.000 0.461 82 I N 2.644 123.273 120.570 0.098 0.000 2.396 82 I HA 0.322 5.119 4.170 1.045 0.000 0.289 82 I C -0.489 175.732 176.117 0.172 0.000 1.056 82 I CA -0.410 61.067 61.300 0.295 0.000 1.365 82 I CB 0.833 38.928 38.000 0.159 0.000 1.407 82 I HN 0.230 nan 8.210 nan 0.000 0.509 83 V N 6.546 126.615 119.914 0.260 0.000 2.376 83 V HA 0.204 4.951 4.120 1.045 0.000 0.287 83 V C 0.052 176.278 176.094 0.220 0.000 1.015 83 V CA -0.747 61.649 62.300 0.160 0.000 0.834 83 V CB 1.272 33.161 31.823 0.110 0.000 1.001 83 V HN 0.829 nan 8.190 nan 0.000 0.428 84 c N 3.705 122.387 118.600 0.137 0.000 2.679 84 c HA 0.461 5.658 4.570 1.045 0.000 0.417 84 c C 1.393 175.565 174.090 0.137 0.000 1.302 84 c CA 0.332 56.745 56.329 0.139 0.000 1.973 84 c CB 0.145 42.654 42.510 -0.001 0.000 2.715 84 c HN 1.095 nan 8.230 nan 0.000 0.628 85 G N 2.932 111.836 108.800 0.173 0.000 4.959 85 G HA2 0.438 5.024 3.960 1.045 0.000 0.297 85 G HA3 0.438 5.024 3.960 1.045 0.000 0.297 85 G C -0.445 174.521 174.900 0.110 0.000 1.351 85 G CA -0.014 45.164 45.100 0.130 0.000 1.016 85 G HN 0.712 nan 8.290 nan 0.000 0.592 86 E N -0.079 120.164 120.200 0.072 0.000 2.367 86 E HA 0.250 5.227 4.350 1.045 0.000 0.273 86 E C -0.116 176.500 176.600 0.026 0.000 0.903 86 E CA -0.808 55.625 56.400 0.055 0.000 0.764 86 E CB 2.202 31.929 29.700 0.045 0.000 1.252 86 E HN 0.207 nan 8.360 nan 0.000 0.446 87 N N 1.506 120.220 118.700 0.024 0.000 2.460 87 N HA -0.060 5.307 4.740 1.045 0.000 0.193 87 N C 0.489 176.003 175.510 0.005 0.000 1.080 87 N CA -0.083 52.974 53.050 0.012 0.000 0.869 87 N CB 0.519 39.015 38.487 0.015 0.000 1.201 87 N HN 0.484 nan 8.380 nan 0.000 0.457 91 c N 0.238 118.820 118.600 -0.030 0.000 2.466 91 c HA 0.072 5.269 4.570 1.045 0.000 0.278 91 c C 2.317 176.372 174.090 -0.059 0.000 1.288 91 c CA 0.676 56.980 56.329 -0.043 0.000 1.722 91 c CB -1.225 41.264 42.510 -0.035 0.000 2.017 91 c HN 0.239 nan 8.230 nan 0.000 0.488 92 L N 0.894 122.095 121.223 -0.037 0.000 2.093 92 L HA -0.092 4.875 4.340 1.045 0.000 0.208 92 L C 2.604 179.384 176.870 -0.150 0.000 1.085 92 L CA 1.619 56.431 54.840 -0.046 0.000 0.755 92 L CB -0.704 41.381 42.059 0.043 0.000 0.904 92 L HN 0.311 nan 8.230 nan 0.000 0.435 93 K N 1.056 121.398 120.400 -0.097 0.000 2.002 93 K HA -0.199 4.747 4.320 1.045 0.000 0.209 93 K C 1.850 178.367 176.600 -0.139 0.000 1.048 93 K CA 1.668 57.888 56.287 -0.111 0.000 0.930 93 K CB -0.151 32.316 32.500 -0.056 0.000 0.714 93 K HN 0.193 nan 8.250 nan 0.000 0.438 94 E N -0.053 120.087 120.200 -0.101 0.000 2.110 94 E HA -0.173 4.804 4.350 1.045 0.000 0.193 94 E C 1.858 178.394 176.600 -0.107 0.000 0.988 94 E CA 1.241 57.590 56.400 -0.085 0.000 0.804 94 E CB -0.220 29.446 29.700 -0.058 0.000 0.745 94 E HN 0.261 nan 8.360 nan 0.000 0.458 95 L N 0.645 121.776 121.223 -0.153 0.000 2.017 95 L HA -0.174 4.792 4.340 1.045 0.000 0.208 95 L C 2.345 179.055 176.870 -0.267 0.000 1.073 95 L CA 1.774 56.515 54.840 -0.164 0.000 0.745 95 L CB -0.911 41.047 42.059 -0.169 0.000 0.894 95 L HN 0.276 nan 8.230 nan 0.000 0.432 96 c N 0.124 118.346 118.600 -0.630 0.000 2.413 96 c HA -0.149 5.048 4.570 1.045 0.000 0.276 96 c C 2.732 176.634 174.090 -0.315 0.000 1.248 96 c CA 1.162 56.971 56.329 -0.867 0.000 1.742 96 c CB -0.988 40.980 42.510 -0.904 0.000 2.017 96 c HN 0.642 nan 8.230 nan 0.000 0.481 97 E N -0.229 119.852 120.200 -0.199 0.000 2.150 97 E HA -0.139 4.837 4.350 1.045 0.000 0.193 97 E C 2.272 178.851 176.600 -0.035 0.000 0.985 97 E CA 1.359 57.701 56.400 -0.097 0.000 0.814 97 E CB -0.664 28.993 29.700 -0.072 0.000 0.752 97 E HN 0.769 nan 8.360 nan 0.000 0.466 98 c N 1.262 119.867 118.600 0.008 0.000 2.446 98 c HA -0.112 5.084 4.570 1.045 0.000 0.277 98 c C 2.240 176.449 174.090 0.199 0.000 1.275 98 c CA 0.593 56.986 56.329 0.108 0.000 1.727 98 c CB -0.686 41.932 42.510 0.180 0.000 2.010 98 c HN 0.391 nan 8.230 nan 0.000 0.486 99 D N 0.605 121.125 120.400 0.199 0.000 2.117 99 D HA -0.129 5.137 4.640 1.045 0.000 0.198 99 D C 2.129 178.408 176.300 -0.034 0.000 0.982 99 D CA 1.099 55.197 54.000 0.162 0.000 0.828 99 D CB -0.492 40.440 40.800 0.220 0.000 0.967 99 D HN 0.553 nan 8.370 nan 0.000 0.464 100 K N 0.848 121.208 120.400 -0.066 0.000 2.032 100 K HA -0.122 4.825 4.320 1.045 0.000 0.209 100 K C 2.011 178.569 176.600 -0.069 0.000 1.048 100 K CA 1.448 57.679 56.287 -0.094 0.000 0.927 100 K CB -0.077 32.369 32.500 -0.090 0.000 0.712 100 K HN 0.021 nan 8.250 nan 0.000 0.441 101 A N 0.836 123.630 122.820 -0.043 0.000 1.902 101 A HA -0.133 4.814 4.320 1.045 0.000 0.217 101 A C 2.279 179.816 177.584 -0.078 0.000 1.181 101 A CA 1.724 53.737 52.037 -0.040 0.000 0.623 101 A CB -0.861 18.132 19.000 -0.012 0.000 0.818 101 A HN 0.263 nan 8.150 nan 0.000 0.443 102 V N -0.327 119.517 119.914 -0.116 0.000 2.427 102 V HA -0.111 4.636 4.120 1.045 0.000 0.248 102 V C 2.777 178.706 176.094 -0.275 0.000 1.051 102 V CA 2.050 64.203 62.300 -0.245 0.000 1.048 102 V CB -0.674 30.820 31.823 -0.549 0.000 0.666 102 V HN 0.607 nan 8.190 nan 0.000 0.456 103 A N -0.018 122.661 122.820 -0.234 0.000 1.877 103 A HA -0.180 4.767 4.320 1.045 0.000 0.216 103 A C 2.111 179.605 177.584 -0.150 0.000 1.186 103 A CA 2.219 54.130 52.037 -0.211 0.000 0.620 103 A CB -0.611 18.303 19.000 -0.145 0.000 0.822 103 A HN 0.564 nan 8.150 nan 0.000 0.443 104 I N -1.008 119.504 120.570 -0.097 0.000 2.226 104 I HA -0.295 4.502 4.170 1.045 0.000 0.245 104 I C 2.694 178.769 176.117 -0.070 0.000 1.100 104 I CA 1.285 62.550 61.300 -0.059 0.000 1.374 104 I CB -0.366 37.611 38.000 -0.038 0.000 1.057 104 I HN 0.555 nan 8.210 nan 0.000 0.413 105 c N 1.079 119.625 118.600 -0.091 0.000 2.429 105 c HA -0.140 5.057 4.570 1.045 0.000 0.277 105 c C 2.752 176.781 174.090 -0.102 0.000 1.262 105 c CA 0.842 57.122 56.329 -0.081 0.000 1.733 105 c CB -1.005 41.455 42.510 -0.084 0.000 2.010 105 c HN 0.400 nan 8.230 nan 0.000 0.483 106 L N 0.464 121.575 121.223 -0.187 0.000 2.046 106 L HA -0.119 4.848 4.340 1.045 0.000 0.208 106 L C 3.056 179.866 176.870 -0.101 0.000 1.077 106 L CA 1.700 56.399 54.840 -0.235 0.000 0.747 106 L CB -0.914 40.785 42.059 -0.600 0.000 0.896 106 L HN 0.376 nan 8.230 nan 0.000 0.432 107 R N 0.958 121.403 120.500 -0.092 0.000 2.073 107 R HA -0.194 4.773 4.340 1.045 0.000 0.234 107 R C 1.947 178.242 176.300 -0.007 0.000 1.134 107 R CA 1.785 57.867 56.100 -0.030 0.000 0.952 107 R CB -0.228 30.061 30.300 -0.018 0.000 0.850 107 R HN 0.438 nan 8.270 nan 0.000 0.433 108 E N -0.140 120.051 120.200 -0.016 0.000 2.267 108 E HA -0.116 4.861 4.350 1.045 0.000 0.197 108 E C 0.743 177.350 176.600 0.012 0.000 0.998 108 E CA 0.741 57.139 56.400 -0.003 0.000 0.830 108 E CB 0.030 29.724 29.700 -0.010 0.000 0.751 108 E HN 0.382 nan 8.360 nan 0.000 0.491 109 N N 0.049 118.761 118.700 0.020 0.000 2.234 109 N HA 0.104 5.471 4.740 1.045 0.000 0.227 109 N C 1.085 176.654 175.510 0.098 0.000 1.151 109 N CA 0.016 53.096 53.050 0.050 0.000 0.865 109 N CB 0.639 39.151 38.487 0.042 0.000 1.066 109 N HN 0.152 nan 8.380 nan 0.000 0.515 110 L N 0.238 121.509 121.223 0.080 0.000 2.191 110 L HA -0.061 4.906 4.340 1.045 0.000 0.212 110 L C 2.352 179.288 176.870 0.109 0.000 1.103 110 L CA 1.049 55.945 54.840 0.092 0.000 0.769 110 L CB -0.378 41.692 42.059 0.018 0.000 0.908 110 L HN 0.208 nan 8.230 nan 0.000 0.438 111 G N -0.818 108.029 108.800 0.079 0.000 2.462 111 G HA2 -0.258 4.329 3.960 1.045 0.000 0.220 111 G HA3 -0.258 4.329 3.960 1.045 0.000 0.220 111 G C 1.389 176.346 174.900 0.095 0.000 1.121 111 G CA 1.367 46.510 45.100 0.071 0.000 0.758 111 G HN 0.473 nan 8.290 nan 0.000 0.559 112 T N -3.852 110.775 114.554 0.122 0.000 3.132 112 T HA 0.268 5.245 4.350 1.045 0.000 0.274 112 T C 0.452 175.270 174.700 0.197 0.000 1.011 112 T CA -0.802 61.376 62.100 0.130 0.000 0.899 112 T CB -0.216 68.712 68.868 0.101 0.000 1.089 112 T HN 0.150 nan 8.240 nan 0.000 0.543 113 Y N 3.164 123.517 120.300 0.089 0.000 2.717 113 Y HA 0.313 5.482 4.550 1.031 0.000 0.330 113 Y C 0.094 176.097 175.900 0.171 0.000 1.217 113 Y CA -0.007 58.166 58.100 0.123 0.000 1.506 113 Y CB 0.319 38.790 38.460 0.018 0.000 1.268 113 Y HN 0.210 nan 8.280 nan 0.000 0.561 114 N N 5.473 124.152 118.700 -0.036 0.000 2.461 114 N HA 0.156 5.523 4.740 1.045 0.000 0.284 114 N C -0.057 175.343 175.510 -0.184 0.000 1.049 114 N CA -0.527 52.490 53.050 -0.055 0.000 0.889 114 N CB 1.431 39.821 38.487 -0.162 0.000 1.365 114 N HN 0.769 nan 8.380 nan 0.000 0.499 115 K N 1.693 122.084 120.400 -0.016 0.000 2.281 115 K HA -0.169 4.777 4.320 1.045 0.000 0.203 115 K C 1.467 177.987 176.600 -0.133 0.000 1.046 115 K CA 1.135 57.432 56.287 0.016 0.000 0.938 115 K CB 0.172 32.735 32.500 0.106 0.000 0.737 115 K HN 0.592 nan 8.250 nan 0.000 0.458 116 K N -0.152 120.079 120.400 -0.281 0.000 2.442 116 K HA -0.156 4.791 4.320 1.045 0.000 0.198 116 K C 0.773 177.141 176.600 -0.386 0.000 1.044 116 K CA 1.280 57.366 56.287 -0.336 0.000 0.948 116 K CB -0.076 32.162 32.500 -0.438 0.000 0.762 116 K HN 0.111 nan 8.250 nan 0.000 0.472 117 Y N 1.608 121.674 120.300 -0.390 0.000 2.466 117 Y HA 0.229 5.399 4.550 1.033 0.000 0.272 117 Y C 0.365 175.906 175.900 -0.599 0.000 1.169 117 Y CA -0.674 57.040 58.100 -0.643 0.000 1.285 117 Y CB 0.059 37.739 38.460 -1.300 0.000 1.078 117 Y HN -0.110 nan 8.280 nan 0.000 0.523 118 R N 0.156 120.505 120.500 -0.251 0.000 2.537 118 R HA 0.005 4.972 4.340 1.045 0.000 0.280 118 R C -0.514 175.686 176.300 -0.167 0.000 1.058 118 R CA -0.010 55.926 56.100 -0.273 0.000 1.057 118 R CB -0.101 30.078 30.300 -0.200 0.000 0.973 118 R HN 0.258 nan 8.270 nan 0.000 0.438 119 Y N -1.437 118.916 120.300 0.090 0.000 3.825 119 Y HA -0.296 4.294 4.550 0.067 0.000 0.221 119 Y C 0.261 176.227 175.900 0.109 0.000 1.195 119 Y CA 0.758 58.912 58.100 0.090 0.000 1.699 119 Y CB -2.957 35.541 38.460 0.064 0.000 1.531 119 Y HN 0.693 nan 8.280 nan 0.000 0.640 120 H N 1.142 120.254 119.070 0.071 0.000 3.001 120 H HA 0.279 5.455 4.556 1.033 0.000 0.334 120 H C 0.142 175.564 175.328 0.156 0.000 1.034 120 H CA 0.017 56.125 56.048 0.100 0.000 1.420 120 H CB 0.481 30.259 29.762 0.027 0.000 1.405 120 H HN 0.171 nan 8.280 nan 0.000 0.593 121 L N 5.516 126.630 121.223 -0.182 0.000 2.319 121 L HA 0.050 5.017 4.340 1.045 0.000 0.280 121 L C 1.603 178.385 176.870 -0.147 0.000 1.099 121 L CA 0.013 54.797 54.840 -0.092 0.000 0.828 121 L CB 0.930 42.960 42.059 -0.049 0.000 1.150 121 L HN 0.791 nan 8.230 nan 0.000 0.442 122 K N 4.607 124.987 120.400 -0.033 0.000 2.074 122 K HA -0.080 4.867 4.320 1.045 0.000 0.209 122 K C -1.504 175.068 176.600 -0.047 0.000 1.048 122 K CA 0.988 57.282 56.287 0.013 0.000 0.926 122 K CB -0.998 31.514 32.500 0.019 0.000 0.713 122 K HN 0.385 nan 8.250 nan 0.000 0.444 126 c N 2.692 121.438 118.600 0.243 0.000 2.514 126 c HA 0.486 5.682 4.570 1.045 0.000 0.392 126 c C 0.724 174.873 174.090 0.098 0.000 1.294 126 c CA -0.424 56.017 56.329 0.186 0.000 1.957 126 c CB 0.100 42.701 42.510 0.153 0.000 2.541 126 c HN 0.136 nan 8.230 nan 0.000 0.569 130 A N 1.801 124.653 122.820 0.052 0.000 2.351 130 A HA 0.573 5.520 4.320 1.045 0.000 0.257 130 A C -0.151 177.485 177.584 0.087 0.000 1.087 130 A CA -0.194 51.886 52.037 0.073 0.000 0.798 130 A CB 0.133 19.280 19.000 0.245 0.000 1.033 130 A HN 0.738 nan 8.150 nan 0.000 0.488 131 D N 0.913 121.349 120.400 0.060 0.000 2.362 131 D HA 0.106 5.373 4.640 1.045 0.000 0.242 131 D C -0.203 176.203 176.300 0.176 0.000 1.132 131 D CA 0.250 54.299 54.000 0.081 0.000 0.907 131 D CB 0.732 41.559 40.800 0.045 0.000 1.195 131 D HN 0.539 nan 8.370 nan 0.000 0.429 132 D N 0.017 120.486 120.400 0.114 0.000 2.344 132 D HA 0.065 5.332 4.640 1.045 0.000 0.244 132 D C 0.351 176.712 176.300 0.102 0.000 1.134 132 D CA -0.314 53.747 54.000 0.102 0.000 0.930 132 D CB 1.298 42.129 40.800 0.052 0.000 1.175 132 D HN 0.289 nan 8.370 nan 0.000 0.437 133 c N 0.000 118.615 118.600 0.025 0.000 2.653 133 c HA 0.000 5.197 4.570 1.045 0.000 0.325 133 c CA 0.000 56.307 56.329 -0.037 0.000 1.963 133 c CB 0.000 42.439 42.510 -0.119 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568