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 2z0b_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSSXSSGPSQ VAFEIRGTLL PGEVFAICGS CDALGNWNPQ NAVALLPEND DATA SEQUENCE XXXXXLWKAT IVLSRGVSVQ YRYFKGYFLE PKTIGGPCQV IVHKWETHLQ DATA SEQUENCE PRSITPLESE IIIDDGQFGI H 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 0.034 115.731 115.700 -0.006 0.000 2.329 2 S HA 0.863 5.333 4.470 0.001 0.000 0.234 2 S C 0.607 175.204 174.600 -0.006 0.000 1.288 2 S CA 0.467 58.665 58.200 -0.005 0.000 0.988 2 S CB 1.018 64.216 63.200 -0.004 0.000 0.924 2 S HN 1.047 nan 8.310 nan 0.000 0.479 6 S N 0.600 116.303 115.700 0.005 0.000 2.733 6 S HA 0.513 4.984 4.470 0.001 0.000 0.247 6 S C 1.054 175.657 174.600 0.005 0.000 1.043 6 S CA 0.269 58.473 58.200 0.006 0.000 1.066 6 S CB 0.475 63.680 63.200 0.007 0.000 1.045 6 S HN 0.663 nan 8.310 nan 0.000 0.586 7 G N 3.026 111.828 108.800 0.003 0.000 2.583 7 G HA2 0.479 4.439 3.960 0.001 0.000 0.275 7 G HA3 0.479 4.439 3.960 0.001 0.000 0.275 7 G C -2.679 172.222 174.900 0.002 0.000 1.342 7 G CA -1.276 43.825 45.100 0.002 0.000 1.030 7 G HN 0.286 nan 8.290 nan 0.000 0.520 8 P HA 0.267 nan 4.420 nan 0.000 0.274 8 P C -0.710 176.586 177.300 -0.005 0.000 1.237 8 P CA -0.110 62.990 63.100 -0.000 0.000 0.793 8 P CB 1.664 33.364 31.700 0.000 0.000 0.977 9 S N 0.492 116.187 115.700 -0.008 0.000 2.571 9 S HA 0.232 4.703 4.470 0.001 0.000 0.284 9 S C -0.867 173.720 174.600 -0.023 0.000 1.128 9 S CA -0.619 57.570 58.200 -0.020 0.000 0.970 9 S CB 0.759 63.942 63.200 -0.027 0.000 1.039 9 S HN 0.297 nan 8.310 nan 0.000 0.485 10 Q N 3.043 122.825 119.800 -0.030 0.000 2.389 10 Q HA 0.341 4.681 4.340 0.001 0.000 0.244 10 Q C -0.816 175.143 176.000 -0.068 0.000 1.056 10 Q CA -0.357 55.427 55.803 -0.032 0.000 0.908 10 Q CB 0.988 29.711 28.738 -0.026 0.000 1.273 10 Q HN 0.464 nan 8.270 nan 0.000 0.471 11 V N 2.172 122.033 119.914 -0.088 0.000 2.333 11 V HA 0.431 4.551 4.120 0.001 0.000 0.274 11 V C 0.049 175.999 176.094 -0.240 0.000 1.028 11 V CA -0.714 61.448 62.300 -0.230 0.000 0.851 11 V CB 1.148 32.775 31.823 -0.328 0.000 1.000 11 V HN 0.736 nan 8.190 nan 0.000 0.456 12 A N 5.967 128.642 122.820 -0.242 0.000 2.294 12 A HA 0.744 5.064 4.320 0.001 0.000 0.316 12 A C -0.611 176.854 177.584 -0.197 0.000 1.359 12 A CA -0.264 51.698 52.037 -0.126 0.000 0.956 12 A CB -0.188 18.772 19.000 -0.065 0.000 1.155 12 A HN 0.627 nan 8.150 nan 0.000 0.544 13 F N 1.412 121.359 119.950 -0.005 0.000 2.410 13 F HA 0.396 4.923 4.527 0.001 0.000 0.348 13 F C 0.856 176.708 175.800 0.087 0.000 1.106 13 F CA 0.387 58.413 58.000 0.043 0.000 1.163 13 F CB 1.300 40.309 39.000 0.015 0.000 1.129 13 F HN 0.559 nan 8.300 nan 0.000 0.516 14 E N 3.517 123.857 120.200 0.233 0.000 2.272 14 E HA 0.645 4.995 4.350 0.001 0.000 0.269 14 E C -1.364 175.227 176.600 -0.014 0.000 0.877 14 E CA -0.936 55.527 56.400 0.105 0.000 0.755 14 E CB 3.191 32.924 29.700 0.054 0.000 1.192 14 E HN 0.445 nan 8.360 nan 0.000 0.422 15 I N 1.180 121.671 120.570 -0.133 0.000 2.913 15 I HA 0.376 4.546 4.170 0.001 0.000 0.302 15 I C -1.575 174.417 176.117 -0.208 0.000 1.246 15 I CA -0.396 60.702 61.300 -0.335 0.000 1.010 15 I CB 1.973 39.444 38.000 -0.881 0.000 1.259 15 I HN 0.417 nan 8.210 nan 0.000 0.434 16 R N 3.165 123.553 120.500 -0.186 0.000 2.778 16 R HA 0.937 5.277 4.340 0.001 0.000 0.277 16 R C -0.882 175.383 176.300 -0.059 0.000 0.977 16 R CA -0.941 55.149 56.100 -0.016 0.000 0.950 16 R CB 2.031 32.357 30.300 0.044 0.000 1.165 16 R HN 0.913 nan 8.270 nan 0.000 0.474 17 G N -0.010 108.895 108.800 0.177 0.000 2.340 17 G HA2 0.187 4.148 3.960 0.001 0.000 0.298 17 G HA3 0.187 4.148 3.960 0.001 0.000 0.298 17 G C -1.121 173.980 174.900 0.335 0.000 1.498 17 G CA -0.906 44.360 45.100 0.276 0.000 0.847 17 G HN 0.529 nan 8.290 nan 0.000 0.594 18 T N -0.874 113.807 114.554 0.212 0.000 2.897 18 T HA 0.739 5.090 4.350 0.001 0.000 0.294 18 T C 0.086 174.756 174.700 -0.050 0.000 1.004 18 T CA -0.364 61.795 62.100 0.099 0.000 1.106 18 T CB 1.253 70.169 68.868 0.080 0.000 0.949 18 T HN 0.575 nan 8.240 nan 0.000 0.520 19 L N 1.956 123.106 121.223 -0.121 0.000 2.371 19 L HA 0.545 4.886 4.340 0.001 0.000 0.262 19 L C -0.106 176.678 176.870 -0.145 0.000 1.006 19 L CA -1.385 53.287 54.840 -0.279 0.000 0.818 19 L CB 2.087 43.845 42.059 -0.502 0.000 1.354 19 L HN 0.553 nan 8.230 nan 0.000 0.415 20 L N 1.562 122.686 121.223 -0.165 0.000 2.466 20 L HA 0.333 4.673 4.340 0.001 0.000 0.257 20 L C -2.048 174.797 176.870 -0.041 0.000 1.189 20 L CA -1.700 53.087 54.840 -0.090 0.000 0.813 20 L CB 0.301 42.291 42.059 -0.115 0.000 1.118 20 L HN 0.274 nan 8.230 nan 0.000 0.471 21 P HA 0.009 nan 4.420 nan 0.000 0.261 21 P C 0.654 177.983 177.300 0.049 0.000 1.183 21 P CA 1.011 64.122 63.100 0.019 0.000 0.761 21 P CB 0.539 32.247 31.700 0.014 0.000 0.785 22 G N 2.032 110.851 108.800 0.031 0.000 2.267 22 G HA2 -0.268 3.692 3.960 0.001 0.000 0.257 22 G HA3 -0.268 3.692 3.960 0.001 0.000 0.257 22 G C 0.209 175.168 174.900 0.099 0.000 0.998 22 G CA -0.199 44.908 45.100 0.012 0.000 0.620 22 G HN 0.557 nan 8.290 nan 0.000 0.529 23 E N 0.335 120.596 120.200 0.103 0.000 2.383 23 E HA 0.471 4.821 4.350 0.001 0.000 0.264 23 E C 0.545 176.993 176.600 -0.254 0.000 1.050 23 E CA 0.299 56.682 56.400 -0.029 0.000 0.896 23 E CB 1.684 31.226 29.700 -0.264 0.000 0.982 23 E HN 0.876 nan 8.360 nan 0.000 0.424 24 V N -0.474 119.221 119.914 -0.365 0.000 3.102 24 V HA 0.552 4.672 4.120 0.001 0.000 0.312 24 V C -0.830 174.710 176.094 -0.924 0.000 1.135 24 V CA -1.041 60.831 62.300 -0.713 0.000 1.022 24 V CB 1.159 32.824 31.823 -0.263 0.000 1.056 24 V HN 0.400 nan 8.190 nan 0.000 0.436 25 F N 1.370 120.713 119.950 -1.012 0.000 2.379 25 F HA 0.890 5.418 4.527 0.001 0.000 0.332 25 F C 0.744 176.256 175.800 -0.479 0.000 1.096 25 F CA 0.380 57.942 58.000 -0.731 0.000 1.105 25 F CB 1.603 40.134 39.000 -0.781 0.000 1.189 25 F HN 1.036 nan 8.300 nan 0.000 0.515 26 A N 3.061 125.701 122.820 -0.300 0.000 2.556 26 A HA 0.769 5.090 4.320 0.001 0.000 0.294 26 A C -1.679 175.743 177.584 -0.270 0.000 1.091 26 A CA -0.679 51.120 52.037 -0.397 0.000 0.704 26 A CB 1.569 20.161 19.000 -0.681 0.000 1.300 26 A HN 0.773 nan 8.150 nan 0.000 0.406 27 I N 0.366 120.845 120.570 -0.153 0.000 2.474 27 I HA 0.668 4.838 4.170 0.001 0.000 0.294 27 I C -1.181 174.898 176.117 -0.064 0.000 1.005 27 I CA -0.618 60.584 61.300 -0.164 0.000 1.113 27 I CB 1.461 39.219 38.000 -0.403 0.000 1.289 27 I HN 0.790 nan 8.210 nan 0.000 0.436 28 C N 6.228 125.565 119.300 0.062 0.000 2.608 28 C HA 0.974 5.434 4.460 0.001 0.000 0.325 28 C C 0.017 174.913 174.990 -0.158 0.000 1.147 28 C CA 0.225 59.334 59.018 0.153 0.000 1.359 28 C CB 0.382 28.496 27.740 0.624 0.000 1.912 28 C HN 1.041 nan 8.230 nan 0.000 0.466 29 G N 1.920 110.378 108.800 -0.570 0.000 2.706 29 G HA2 0.473 4.433 3.960 0.001 0.000 0.307 29 G HA3 0.473 4.433 3.960 0.001 0.000 0.307 29 G C 0.298 174.355 174.900 -1.405 0.000 1.307 29 G CA 0.410 44.755 45.100 -1.259 0.000 0.790 29 G HN 1.317 nan 8.290 nan 0.000 0.503 30 S N -1.684 113.422 115.700 -0.991 0.000 2.701 30 S HA 0.276 4.746 4.470 0.001 0.000 0.220 30 S C 0.843 175.312 174.600 -0.220 0.000 0.954 30 S CA 0.500 58.386 58.200 -0.523 0.000 0.936 30 S CB -1.581 61.608 63.200 -0.019 0.000 0.777 30 S HN 1.591 nan 8.310 nan 0.000 0.518 31 C N -1.514 117.650 119.300 -0.226 0.000 3.285 31 C HA 0.644 5.104 4.460 0.001 0.000 0.320 31 C C 0.969 175.904 174.990 -0.092 0.000 1.411 31 C CA -0.685 58.271 59.018 -0.103 0.000 1.429 31 C CB 0.947 28.652 27.740 -0.058 0.000 1.812 31 C HN 0.146 nan 8.230 nan 0.000 0.454 32 D N 0.864 121.238 120.400 -0.043 0.000 2.116 32 D HA -0.095 4.545 4.640 0.001 0.000 0.193 32 D C 2.230 178.512 176.300 -0.030 0.000 0.998 32 D CA 2.476 56.461 54.000 -0.025 0.000 0.836 32 D CB -0.529 40.267 40.800 -0.006 0.000 0.951 32 D HN 0.836 nan 8.370 nan 0.000 0.449 33 A N 0.012 122.812 122.820 -0.034 0.000 2.019 33 A HA -0.064 4.256 4.320 0.001 0.000 0.219 33 A C 2.140 179.686 177.584 -0.062 0.000 1.164 33 A CA 0.799 52.818 52.037 -0.030 0.000 0.644 33 A CB -0.431 18.559 19.000 -0.017 0.000 0.805 33 A HN 0.260 nan 8.150 nan 0.000 0.449 34 L N -1.713 119.443 121.223 -0.113 0.000 2.607 34 L HA 0.264 4.604 4.340 0.001 0.000 0.228 34 L C 1.557 178.347 176.870 -0.133 0.000 1.123 34 L CA 0.484 55.218 54.840 -0.177 0.000 0.890 34 L CB 0.093 41.976 42.059 -0.294 0.000 1.103 34 L HN 0.545 nan 8.230 nan 0.000 0.468 35 G N 0.433 109.188 108.800 -0.074 0.000 2.157 35 G HA2 -0.336 3.624 3.960 0.001 0.000 0.248 35 G HA3 -0.336 3.624 3.960 0.001 0.000 0.248 35 G C 0.356 175.246 174.900 -0.016 0.000 0.979 35 G CA 0.149 45.242 45.100 -0.011 0.000 0.650 35 G HN 0.558 nan 8.290 nan 0.000 0.529 36 N N -1.712 116.923 118.700 -0.109 0.000 2.725 36 N HA -0.240 4.500 4.740 0.001 0.000 0.251 36 N C 0.847 176.412 175.510 0.091 0.000 1.031 36 N CA 1.155 54.162 53.050 -0.073 0.000 0.720 36 N CB -1.353 37.149 38.487 0.025 0.000 0.930 36 N HN 1.069 nan 8.380 nan 0.000 0.543 37 W N -3.496 117.860 121.300 0.093 0.000 3.520 37 W HA -0.275 4.385 4.660 0.000 0.000 0.305 37 W C 0.480 177.080 176.519 0.135 0.000 1.150 37 W CA -0.022 57.389 57.345 0.111 0.000 0.656 37 W CB -1.521 27.961 29.460 0.038 0.000 2.198 37 W HN 0.384 nan 8.180 nan 0.000 1.417 38 N N 0.577 119.444 118.700 0.278 0.000 2.485 38 N HA 0.256 4.996 4.740 0.001 0.000 0.243 38 N C -1.222 174.407 175.510 0.198 0.000 0.987 38 N CA -2.229 50.945 53.050 0.206 0.000 0.940 38 N CB 1.401 39.964 38.487 0.127 0.000 1.122 38 N HN -0.275 nan 8.380 nan 0.000 0.509 39 P HA -0.147 nan 4.420 nan 0.000 0.217 39 P C 0.992 178.307 177.300 0.026 0.000 1.148 39 P CA 1.116 64.267 63.100 0.086 0.000 0.828 39 P CB 0.436 31.997 31.700 -0.231 0.000 0.783 40 Q N -0.733 119.064 119.800 -0.005 0.000 2.226 40 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 40 Q C 0.976 176.989 176.000 0.022 0.000 0.975 40 Q CA 1.342 57.123 55.803 -0.036 0.000 0.866 40 Q CB -1.088 27.640 28.738 -0.017 0.000 0.915 40 Q HN 0.527 nan 8.270 nan 0.000 0.440 41 N N -0.365 118.382 118.700 0.079 0.000 2.238 41 N HA 0.298 5.039 4.740 0.001 0.000 0.222 41 N C -0.300 175.298 175.510 0.146 0.000 1.133 41 N CA -0.156 52.955 53.050 0.101 0.000 0.854 41 N CB 0.735 39.266 38.487 0.073 0.000 1.041 41 N HN 0.064 nan 8.380 nan 0.000 0.510 42 A N 0.523 123.479 122.820 0.226 0.000 2.346 42 A HA 0.354 4.675 4.320 0.001 0.000 0.252 42 A C 0.206 177.969 177.584 0.298 0.000 1.089 42 A CA -0.103 52.109 52.037 0.291 0.000 0.797 42 A CB 0.481 19.791 19.000 0.518 0.000 1.047 42 A HN 0.037 nan 8.150 nan 0.000 0.494 43 V N 1.385 121.390 119.914 0.151 0.000 2.350 43 V HA 0.489 4.609 4.120 0.001 0.000 0.276 43 V C 0.777 176.853 176.094 -0.031 0.000 1.028 43 V CA -0.216 62.126 62.300 0.071 0.000 0.860 43 V CB 0.690 32.510 31.823 -0.005 0.000 0.990 43 V HN 1.086 nan 8.190 nan 0.000 0.453 44 A N 5.969 128.661 122.820 -0.214 0.000 2.450 44 A HA 0.598 4.919 4.320 0.001 0.000 0.255 44 A C -0.319 177.167 177.584 -0.162 0.000 1.096 44 A CA -0.243 51.493 52.037 -0.500 0.000 0.778 44 A CB 0.027 18.390 19.000 -1.062 0.000 1.031 44 A HN 0.681 nan 8.150 nan 0.000 0.494 45 L N 1.825 123.036 121.223 -0.020 0.000 2.453 45 L HA 0.366 4.706 4.340 0.001 0.000 0.261 45 L C 0.237 177.285 176.870 0.296 0.000 1.179 45 L CA 0.558 55.511 54.840 0.188 0.000 0.813 45 L CB 0.563 42.821 42.059 0.331 0.000 1.110 45 L HN 0.580 nan 8.230 nan 0.000 0.466 46 L N 3.491 124.820 121.223 0.177 0.000 2.329 46 L HA 0.471 4.811 4.340 0.001 0.000 0.279 46 L C -2.189 174.508 176.870 -0.288 0.000 1.014 46 L CA -1.936 52.889 54.840 -0.024 0.000 0.814 46 L CB 1.737 43.757 42.059 -0.065 0.000 1.257 46 L HN 0.406 nan 8.230 nan 0.000 0.424 47 P HA 0.056 nan 4.420 nan 0.000 0.270 47 P C -0.773 176.212 177.300 -0.524 0.000 1.242 47 P CA -0.156 62.260 63.100 -1.140 0.000 0.768 47 P CB 0.811 31.743 31.700 -1.280 0.000 0.820 48 E N 3.839 123.812 120.200 -0.379 0.000 2.194 48 E HA 0.128 4.478 4.350 0.001 0.000 0.284 48 E C -0.169 176.317 176.600 -0.190 0.000 1.035 48 E CA -0.461 55.816 56.400 -0.206 0.000 0.836 48 E CB 0.029 29.657 29.700 -0.120 0.000 1.070 48 E HN 0.238 nan 8.360 nan 0.000 0.401 49 N N 4.094 122.702 118.700 -0.154 0.000 2.442 49 N HA 0.086 4.826 4.740 0.001 0.000 0.265 49 N C -0.678 174.782 175.510 -0.083 0.000 1.138 49 N CA -0.031 52.944 53.050 -0.124 0.000 0.956 49 N CB 0.984 39.405 38.487 -0.109 0.000 1.067 49 N HN 0.544 nan 8.380 nan 0.000 0.474 57 W N 4.288 125.584 121.300 -0.006 0.000 2.632 57 W HA 0.813 5.473 4.660 0.001 0.000 0.328 57 W C -0.503 176.014 176.519 -0.005 0.000 1.044 57 W CA -0.380 56.975 57.345 0.017 0.000 1.225 57 W CB 1.978 31.500 29.460 0.102 0.000 1.396 57 W HN 0.572 nan 8.180 nan 0.000 0.499 58 K N 1.760 122.273 120.400 0.189 0.000 2.498 58 K HA 0.866 5.186 4.320 0.001 0.000 0.254 58 K C -1.529 175.149 176.600 0.130 0.000 0.933 58 K CA -0.730 55.640 56.287 0.138 0.000 0.806 58 K CB 1.836 34.373 32.500 0.062 0.000 1.301 58 K HN 0.513 nan 8.250 nan 0.000 0.432 59 A N 2.133 125.047 122.820 0.157 0.000 2.374 59 A HA 0.545 4.865 4.320 0.001 0.000 0.305 59 A C -1.170 176.506 177.584 0.153 0.000 1.053 59 A CA -0.662 51.453 52.037 0.129 0.000 0.726 59 A CB 1.742 20.811 19.000 0.115 0.000 1.229 59 A HN 0.591 nan 8.150 nan 0.000 0.431 60 T N 2.864 117.472 114.554 0.090 0.000 2.767 60 T HA 0.629 4.980 4.350 0.001 0.000 0.284 60 T C -0.316 174.430 174.700 0.077 0.000 0.973 60 T CA 0.153 62.295 62.100 0.071 0.000 0.996 60 T CB 0.211 69.093 68.868 0.023 0.000 0.927 60 T HN 0.448 nan 8.240 nan 0.000 0.456 61 I N 2.301 122.933 120.570 0.104 0.000 2.582 61 I HA 0.385 4.556 4.170 0.001 0.000 0.292 61 I C -0.471 175.683 176.117 0.062 0.000 1.066 61 I CA -1.322 60.033 61.300 0.093 0.000 1.053 61 I CB 2.358 40.442 38.000 0.140 0.000 1.241 61 I HN 0.264 nan 8.210 nan 0.000 0.421 62 V N 6.770 126.706 119.914 0.037 0.000 2.408 62 V HA 0.374 4.494 4.120 0.001 0.000 0.267 62 V C 0.126 176.236 176.094 0.026 0.000 1.047 62 V CA -0.084 62.230 62.300 0.022 0.000 0.937 62 V CB 0.530 32.360 31.823 0.013 0.000 0.999 62 V HN 0.441 nan 8.190 nan 0.000 0.472 63 L N 3.163 124.401 121.223 0.025 0.000 2.279 63 L HA 0.598 4.939 4.340 0.001 0.000 0.262 63 L C 0.233 177.113 176.870 0.017 0.000 1.019 63 L CA -0.600 54.257 54.840 0.029 0.000 0.823 63 L CB 2.380 44.471 42.059 0.052 0.000 1.358 63 L HN 0.458 nan 8.230 nan 0.000 0.432 64 S N 0.239 115.951 115.700 0.019 0.000 2.537 64 S HA 0.416 4.887 4.470 0.001 0.000 0.275 64 S C -0.179 174.430 174.600 0.015 0.000 1.272 64 S CA -0.662 57.546 58.200 0.015 0.000 1.050 64 S CB 0.848 64.058 63.200 0.016 0.000 0.961 64 S HN 0.386 nan 8.310 nan 0.000 0.496 65 R N 0.946 121.451 120.500 0.009 0.000 2.594 65 R HA 0.416 4.757 4.340 0.001 0.000 0.272 65 R C 1.441 177.749 176.300 0.013 0.000 1.074 65 R CA 0.719 56.824 56.100 0.008 0.000 1.105 65 R CB 0.119 30.421 30.300 0.002 0.000 1.008 65 R HN 1.001 nan 8.270 nan 0.000 0.472 66 G N 0.583 109.392 108.800 0.016 0.000 2.179 66 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 66 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 66 G C -0.121 174.795 174.900 0.026 0.000 0.977 66 G CA 0.116 45.227 45.100 0.019 0.000 0.641 66 G HN 0.415 nan 8.290 nan 0.000 0.533 67 V N 1.047 120.979 119.914 0.030 0.000 2.448 67 V HA 0.694 4.814 4.120 0.001 0.000 0.295 67 V C 0.716 176.841 176.094 0.052 0.000 1.025 67 V CA -0.073 62.249 62.300 0.037 0.000 0.859 67 V CB 1.679 33.521 31.823 0.032 0.000 0.988 67 V HN 0.507 nan 8.190 nan 0.000 0.431 68 S N 4.286 120.022 115.700 0.059 0.000 2.531 68 S HA 0.507 4.978 4.470 0.001 0.000 0.279 68 S C -0.350 174.306 174.600 0.093 0.000 1.305 68 S CA -0.410 57.838 58.200 0.080 0.000 1.058 68 S CB 0.702 63.947 63.200 0.075 0.000 0.899 68 S HN 1.017 nan 8.310 nan 0.000 0.493 69 V N 3.270 123.263 119.914 0.130 0.000 2.735 69 V HA 0.743 4.864 4.120 0.001 0.000 0.310 69 V C -1.128 175.093 176.094 0.211 0.000 1.061 69 V CA -1.006 61.374 62.300 0.134 0.000 0.913 69 V CB 1.665 33.550 31.823 0.103 0.000 1.005 69 V HN 0.755 nan 8.190 nan 0.000 0.428 70 Q N 3.374 123.281 119.800 0.177 0.000 2.266 70 Q HA 0.828 5.168 4.340 0.001 0.000 0.261 70 Q C -0.945 175.154 176.000 0.166 0.000 0.985 70 Q CA -0.342 55.596 55.803 0.225 0.000 0.873 70 Q CB 2.002 30.933 28.738 0.323 0.000 1.306 70 Q HN 0.995 nan 8.270 nan 0.000 0.447 71 Y N -2.239 118.095 120.300 0.057 0.000 2.689 71 Y HA 0.797 5.348 4.550 0.001 0.000 0.333 71 Y C -1.220 174.748 175.900 0.113 0.000 1.208 71 Y CA -1.369 56.655 58.100 -0.127 0.000 1.055 71 Y CB 1.525 39.755 38.460 -0.385 0.000 1.304 71 Y HN 0.467 nan 8.280 nan 0.000 0.455 72 R N 0.467 121.140 120.500 0.289 0.000 2.808 72 R HA 0.515 4.855 4.340 0.001 0.000 0.272 72 R C -2.014 174.442 176.300 0.260 0.000 0.995 72 R CA -1.129 55.157 56.100 0.309 0.000 0.917 72 R CB 2.307 32.977 30.300 0.616 0.000 1.217 72 R HN 0.690 nan 8.270 nan 0.000 0.471 73 Y N 1.138 121.715 120.300 0.462 0.000 2.419 73 Y HA 0.496 5.046 4.550 0.001 0.000 0.328 73 Y C -0.033 176.225 175.900 0.596 0.000 1.162 73 Y CA -0.507 57.835 58.100 0.403 0.000 1.174 73 Y CB 1.081 39.768 38.460 0.378 0.000 1.228 73 Y HN 0.454 nan 8.280 nan 0.000 0.473 74 F N -0.460 119.783 119.950 0.489 0.000 2.626 74 F HA 0.759 5.287 4.527 0.001 0.000 0.311 74 F C -1.525 174.347 175.800 0.120 0.000 1.088 74 F CA -1.821 56.314 58.000 0.224 0.000 0.949 74 F CB 1.502 40.177 39.000 -0.542 0.000 1.322 74 F HN 0.384 nan 8.300 nan 0.000 0.461 75 K N 1.352 121.885 120.400 0.221 0.000 2.164 75 K HA 0.964 5.284 4.320 0.001 0.000 0.258 75 K C -0.496 176.177 176.600 0.122 0.000 0.951 75 K CA -0.649 55.556 56.287 -0.135 0.000 0.844 75 K CB 1.967 34.141 32.500 -0.542 0.000 1.099 75 K HN 1.263 nan 8.250 nan 0.000 0.435 76 G N 0.921 109.762 108.800 0.068 0.000 2.348 76 G HA2 0.243 4.203 3.960 0.001 0.000 0.296 76 G HA3 0.243 4.203 3.960 0.001 0.000 0.296 76 G C -2.078 172.970 174.900 0.248 0.000 1.258 76 G CA -0.723 44.477 45.100 0.167 0.000 0.868 76 G HN 0.369 nan 8.290 nan 0.000 0.488 77 Y N -0.224 120.214 120.300 0.230 0.000 2.377 77 Y HA 0.693 5.243 4.550 0.001 0.000 0.339 77 Y C -0.462 175.582 175.900 0.240 0.000 1.011 77 Y CA -1.849 56.369 58.100 0.198 0.000 1.093 77 Y CB 1.652 40.186 38.460 0.122 0.000 1.201 77 Y HN 0.338 nan 8.280 nan 0.000 0.455 78 F N 4.385 124.450 119.950 0.193 0.000 2.332 78 F HA 0.453 4.980 4.527 0.001 0.000 0.368 78 F C -0.281 175.556 175.800 0.062 0.000 1.110 78 F CA -0.596 57.475 58.000 0.119 0.000 1.087 78 F CB 0.674 39.729 39.000 0.091 0.000 1.235 78 F HN 0.148 nan 8.300 nan 0.000 0.470 79 L N 3.166 124.473 121.223 0.140 0.000 2.379 79 L HA 0.350 4.691 4.340 0.001 0.000 0.269 79 L C 0.474 177.382 176.870 0.064 0.000 1.084 79 L CA -1.056 53.826 54.840 0.069 0.000 0.802 79 L CB 0.611 42.696 42.059 0.043 0.000 1.175 79 L HN 0.430 nan 8.230 nan 0.000 0.448 80 E N 2.464 122.686 120.200 0.036 0.000 2.392 80 E HA 0.108 4.458 4.350 0.001 0.000 0.264 80 E C -2.161 174.455 176.600 0.027 0.000 1.024 80 E CA -1.447 54.973 56.400 0.032 0.000 0.903 80 E CB 0.252 29.960 29.700 0.014 0.000 0.963 80 E HN 0.279 nan 8.360 nan 0.000 0.432 81 P HA -0.060 nan 4.420 nan 0.000 0.262 81 P C 0.379 177.688 177.300 0.014 0.000 1.199 81 P CA 0.357 63.470 63.100 0.021 0.000 0.763 81 P CB 0.278 31.991 31.700 0.022 0.000 0.790 82 K N 1.558 121.965 120.400 0.011 0.000 2.288 82 K HA 0.019 4.339 4.320 0.001 0.000 0.201 82 K C 0.072 176.677 176.600 0.007 0.000 1.048 82 K CA 0.646 56.938 56.287 0.008 0.000 0.956 82 K CB -0.174 32.330 32.500 0.007 0.000 0.746 82 K HN 0.256 nan 8.250 nan 0.000 0.461 83 T N 1.292 115.851 114.554 0.008 0.000 2.829 83 T HA 0.502 4.852 4.350 0.001 0.000 0.280 83 T C 0.020 174.725 174.700 0.009 0.000 0.999 83 T CA -0.387 61.718 62.100 0.008 0.000 0.983 83 T CB 1.456 70.328 68.868 0.007 0.000 0.968 83 T HN 0.257 nan 8.240 nan 0.000 0.446 84 I N 1.373 121.948 120.570 0.008 0.000 2.821 84 I HA 0.462 4.632 4.170 0.001 0.000 0.294 84 I C 1.616 177.739 176.117 0.010 0.000 1.210 84 I CA 0.484 61.789 61.300 0.009 0.000 1.430 84 I CB -1.618 36.386 38.000 0.007 0.000 1.356 84 I HN 1.215 nan 8.210 nan 0.000 0.563 85 G N 3.486 112.294 108.800 0.012 0.000 2.234 85 G HA2 0.014 3.974 3.960 0.001 0.000 0.260 85 G HA3 0.014 3.974 3.960 0.001 0.000 0.260 85 G C 1.076 175.985 174.900 0.016 0.000 0.987 85 G CA 0.600 45.708 45.100 0.014 0.000 0.625 85 G HN 2.545 nan 8.290 nan 0.000 0.532 86 G N 0.711 109.520 108.800 0.015 0.000 2.631 86 G HA2 0.526 4.486 3.960 0.001 0.000 0.271 86 G HA3 0.526 4.486 3.960 0.001 0.000 0.271 86 G C -1.380 173.532 174.900 0.020 0.000 1.302 86 G CA 0.147 45.257 45.100 0.016 0.000 1.002 86 G HN 0.462 nan 8.290 nan 0.000 0.519 87 P HA 0.282 nan 4.420 nan 0.000 0.284 87 P C -0.283 177.032 177.300 0.026 0.000 1.258 87 P CA -0.680 62.434 63.100 0.024 0.000 0.824 87 P CB 1.367 33.078 31.700 0.018 0.000 1.038 88 C N 2.923 122.247 119.300 0.040 0.000 2.648 88 C HA 0.151 4.611 4.460 0.001 0.000 0.415 88 C C 0.615 175.603 174.990 -0.004 0.000 1.366 88 C CA -0.022 59.023 59.018 0.046 0.000 1.756 88 C CB -1.559 26.247 27.740 0.110 0.000 2.549 88 C HN 0.625 nan 8.230 nan 0.000 0.597 89 Q N 4.259 124.050 119.800 -0.015 0.000 2.256 89 Q HA 0.571 4.911 4.340 0.001 0.000 0.254 89 Q C -1.060 174.868 176.000 -0.120 0.000 0.916 89 Q CA -0.433 55.338 55.803 -0.053 0.000 0.932 89 Q CB 1.225 29.950 28.738 -0.022 0.000 1.207 89 Q HN 0.778 nan 8.270 nan 0.000 0.426 90 V N 5.620 125.406 119.914 -0.214 0.000 2.435 90 V HA 0.396 4.516 4.120 0.001 0.000 0.290 90 V C -0.334 175.634 176.094 -0.209 0.000 1.030 90 V CA -0.741 61.344 62.300 -0.358 0.000 0.881 90 V CB 1.570 33.026 31.823 -0.612 0.000 0.983 90 V HN 0.701 nan 8.190 nan 0.000 0.445 91 I N 5.356 125.856 120.570 -0.116 0.000 2.382 91 I HA 0.340 4.510 4.170 0.001 0.000 0.285 91 I C 0.002 176.018 176.117 -0.168 0.000 1.007 91 I CA -0.593 60.632 61.300 -0.126 0.000 1.142 91 I CB 1.595 39.581 38.000 -0.023 0.000 1.289 91 I HN 0.246 nan 8.210 nan 0.000 0.453 92 V N 6.645 126.330 119.914 -0.380 0.000 2.555 92 V HA 0.113 4.234 4.120 0.001 0.000 0.286 92 V C 1.372 177.254 176.094 -0.354 0.000 1.044 92 V CA -0.010 61.982 62.300 -0.513 0.000 1.026 92 V CB 0.607 31.881 31.823 -0.914 0.000 0.981 92 V HN 0.679 nan 8.190 nan 0.000 0.480 93 H N 3.263 122.202 119.070 -0.218 0.000 2.506 93 H HA 0.307 4.864 4.556 0.001 0.000 0.289 93 H C 0.700 175.989 175.328 -0.064 0.000 1.009 93 H CA 0.276 56.228 56.048 -0.160 0.000 1.303 93 H CB 1.079 30.713 29.762 -0.212 0.000 1.453 93 H HN 0.466 nan 8.280 nan 0.000 0.526 94 K N 0.218 120.672 120.400 0.091 0.000 2.589 94 K HA 0.081 4.402 4.320 0.001 0.000 0.253 94 K C -1.925 174.864 176.600 0.315 0.000 0.974 94 K CA -0.374 56.036 56.287 0.206 0.000 0.835 94 K CB 1.608 34.284 32.500 0.293 0.000 1.272 94 K HN -0.060 nan 8.250 nan 0.000 0.444 95 W N 2.921 124.409 121.300 0.313 0.000 2.202 95 W HA 0.166 4.826 4.660 0.000 0.000 0.332 95 W C 0.823 177.511 176.519 0.281 0.000 1.263 95 W CA -0.017 57.545 57.345 0.363 0.000 1.223 95 W CB 0.526 30.108 29.460 0.203 0.000 1.128 95 W HN 0.502 nan 8.180 nan 0.000 0.573 96 E N 0.887 121.349 120.200 0.436 0.000 2.481 96 E HA -0.074 4.276 4.350 0.001 0.000 0.263 96 E C -0.047 176.537 176.600 -0.025 0.000 0.992 96 E CA 0.384 56.630 56.400 -0.257 0.000 0.938 96 E CB 0.531 30.056 29.700 -0.292 0.000 0.933 96 E HN 0.296 nan 8.360 nan 0.000 0.453 97 T N 4.911 119.386 114.554 -0.132 0.000 4.219 97 T HA 0.067 4.417 4.350 0.001 0.000 0.263 97 T C -0.726 173.995 174.700 0.034 0.000 1.217 97 T CA 0.169 62.262 62.100 -0.012 0.000 1.145 97 T CB -0.544 68.315 68.868 -0.014 0.000 1.298 97 T HN 0.354 nan 8.240 nan 0.000 0.999 98 H N 1.452 120.489 119.070 -0.054 0.000 3.239 98 H HA 0.355 4.911 4.556 0.001 0.000 0.320 98 H C 0.590 175.894 175.328 -0.041 0.000 1.074 98 H CA -0.627 55.394 56.048 -0.045 0.000 1.553 98 H CB 0.378 30.117 29.762 -0.038 0.000 1.752 98 H HN 0.234 nan 8.280 nan 0.000 0.513 99 L N 1.330 122.449 121.223 -0.173 0.000 2.017 99 L HA -0.071 4.270 4.340 0.001 0.000 0.208 99 L C 0.935 177.729 176.870 -0.126 0.000 1.073 99 L CA 1.047 55.807 54.840 -0.132 0.000 0.745 99 L CB -0.153 41.824 42.059 -0.137 0.000 0.894 99 L HN 0.602 nan 8.230 nan 0.000 0.432 100 Q N 0.484 120.186 119.800 -0.162 0.000 2.314 100 Q HA 0.210 4.550 4.340 0.001 0.000 0.258 100 Q C -2.074 173.937 176.000 0.019 0.000 0.954 100 Q CA -1.772 53.978 55.803 -0.088 0.000 0.890 100 Q CB 0.783 29.464 28.738 -0.095 0.000 1.210 100 Q HN 0.014 nan 8.270 nan 0.000 0.410 101 P HA 0.039 nan 4.420 nan 0.000 0.266 101 P C -0.368 176.920 177.300 -0.019 0.000 1.195 101 P CA 0.210 63.328 63.100 0.029 0.000 0.768 101 P CB 0.569 32.320 31.700 0.085 0.000 0.838 102 R N 1.151 121.516 120.500 -0.224 0.000 2.641 102 R HA 0.480 4.821 4.340 0.001 0.000 0.269 102 R C 0.276 176.332 176.300 -0.406 0.000 1.074 102 R CA 0.120 55.947 56.100 -0.456 0.000 1.133 102 R CB 0.376 30.062 30.300 -1.023 0.000 1.029 102 R HN 0.409 nan 8.270 nan 0.000 0.488 103 S N 1.891 117.523 115.700 -0.114 0.000 2.572 103 S HA 0.561 5.031 4.470 0.001 0.000 0.274 103 S C -1.168 173.556 174.600 0.206 0.000 1.150 103 S CA -0.842 57.419 58.200 0.101 0.000 0.944 103 S CB 0.668 63.918 63.200 0.083 0.000 1.071 103 S HN 0.490 nan 8.310 nan 0.000 0.479 104 I N 1.131 121.882 120.570 0.302 0.000 2.969 104 I HA 0.806 4.977 4.170 0.001 0.000 0.307 104 I C -0.761 175.447 176.117 0.152 0.000 1.149 104 I CA -0.427 61.010 61.300 0.228 0.000 1.008 104 I CB 2.292 40.451 38.000 0.264 0.000 1.232 104 I HN 0.389 nan 8.210 nan 0.000 0.435 105 T N 3.992 118.602 114.554 0.093 0.000 2.864 105 T HA 0.535 4.885 4.350 0.001 0.000 0.299 105 T C -2.685 172.034 174.700 0.031 0.000 1.011 105 T CA -0.978 61.159 62.100 0.061 0.000 0.975 105 T CB 1.137 70.036 68.868 0.050 0.000 0.962 105 T HN 0.475 nan 8.240 nan 0.000 0.448 106 P HA 0.281 nan 4.420 nan 0.000 0.267 106 P C 0.021 177.317 177.300 -0.006 0.000 1.205 106 P CA -0.198 62.893 63.100 -0.015 0.000 0.765 106 P CB 0.648 32.335 31.700 -0.022 0.000 0.828 107 L N 0.993 122.209 121.223 -0.013 0.000 2.966 107 L HA 0.284 4.624 4.340 0.001 0.000 0.262 107 L C 0.731 177.594 176.870 -0.011 0.000 1.165 107 L CA 0.144 54.980 54.840 -0.006 0.000 0.978 107 L CB 0.228 42.286 42.059 -0.002 0.000 1.337 107 L HN 0.313 nan 8.230 nan 0.000 0.563 108 E N -0.731 119.458 120.200 -0.019 0.000 2.445 108 E HA 0.264 4.614 4.350 0.001 0.000 0.273 108 E C 0.395 176.981 176.600 -0.024 0.000 0.961 108 E CA 0.212 56.600 56.400 -0.020 0.000 0.807 108 E CB 1.638 31.324 29.700 -0.023 0.000 1.362 108 E HN -0.097 nan 8.360 nan 0.000 0.453 109 S N -0.363 115.324 115.700 -0.020 0.000 2.428 109 S HA -0.043 4.427 4.470 0.001 0.000 0.230 109 S C 0.296 174.880 174.600 -0.028 0.000 1.014 109 S CA 0.756 58.944 58.200 -0.020 0.000 0.957 109 S CB 0.012 63.203 63.200 -0.015 0.000 0.784 109 S HN 0.416 nan 8.310 nan 0.000 0.499 110 E N 0.776 120.956 120.200 -0.034 0.000 2.281 110 E HA 0.611 4.961 4.350 0.001 0.000 0.266 110 E C -0.977 175.589 176.600 -0.056 0.000 0.893 110 E CA -0.525 55.848 56.400 -0.044 0.000 0.798 110 E CB 2.099 31.778 29.700 -0.035 0.000 1.245 110 E HN 0.583 nan 8.360 nan 0.000 0.410 111 I N -0.744 119.776 120.570 -0.083 0.000 2.828 111 I HA 0.628 4.799 4.170 0.001 0.000 0.302 111 I C -0.973 175.064 176.117 -0.134 0.000 1.101 111 I CA -1.224 60.016 61.300 -0.100 0.000 1.031 111 I CB 1.922 39.856 38.000 -0.109 0.000 1.231 111 I HN 0.394 nan 8.210 nan 0.000 0.427 112 I N 5.251 125.753 120.570 -0.113 0.000 2.355 112 I HA 0.367 4.538 4.170 0.001 0.000 0.288 112 I C -0.617 175.427 176.117 -0.122 0.000 0.999 112 I CA -0.650 60.581 61.300 -0.115 0.000 1.163 112 I CB 1.741 39.704 38.000 -0.062 0.000 1.316 112 I HN 0.381 nan 8.210 nan 0.000 0.454 113 I N 5.367 125.825 120.570 -0.187 0.000 2.287 113 I HA 0.167 4.337 4.170 0.001 0.000 0.290 113 I C -0.133 175.992 176.117 0.013 0.000 1.069 113 I CA -0.092 61.140 61.300 -0.114 0.000 1.237 113 I CB 0.730 38.579 38.000 -0.251 0.000 1.418 113 I HN 0.507 nan 8.210 nan 0.000 0.481 114 D N 5.730 126.150 120.400 0.033 0.000 2.428 114 D HA 0.146 4.786 4.640 0.001 0.000 0.221 114 D C 0.450 176.794 176.300 0.073 0.000 1.123 114 D CA -0.150 53.878 54.000 0.047 0.000 0.869 114 D CB 0.946 41.758 40.800 0.020 0.000 1.032 114 D HN 0.304 nan 8.370 nan 0.000 0.506 115 D N 2.884 123.347 120.400 0.105 0.000 2.328 115 D HA 0.158 4.799 4.640 0.001 0.000 0.226 115 D C 1.469 177.774 176.300 0.008 0.000 1.066 115 D CA 0.568 54.633 54.000 0.108 0.000 0.861 115 D CB 0.410 41.376 40.800 0.278 0.000 0.912 115 D HN 0.718 nan 8.370 nan 0.000 0.521 116 G N 0.947 109.742 108.800 -0.009 0.000 2.559 116 G HA2 -0.260 3.700 3.960 0.001 0.000 0.282 116 G HA3 -0.260 3.700 3.960 0.001 0.000 0.282 116 G C -0.066 174.805 174.900 -0.048 0.000 1.177 116 G CA -0.349 44.740 45.100 -0.017 0.000 0.960 116 G HN 0.231 nan 8.290 nan 0.000 0.540 117 Q N 0.065 119.843 119.800 -0.038 0.000 2.312 117 Q HA 0.595 4.935 4.340 0.001 0.000 0.263 117 Q C 0.603 176.578 176.000 -0.041 0.000 0.995 117 Q CA -0.622 55.165 55.803 -0.027 0.000 0.853 117 Q CB 1.859 30.608 28.738 0.018 0.000 1.300 117 Q HN 0.516 nan 8.270 nan 0.000 0.448 118 F N 1.963 121.768 119.950 -0.242 0.000 2.113 118 F HA 0.006 4.534 4.527 0.001 0.000 0.297 118 F C 1.284 177.060 175.800 -0.039 0.000 1.103 118 F CA 1.308 59.166 58.000 -0.236 0.000 1.248 118 F CB -0.003 38.724 39.000 -0.453 0.000 0.999 118 F HN 0.678 nan 8.300 nan 0.000 0.475 119 G N 0.256 109.192 108.800 0.228 0.000 2.590 119 G HA2 0.291 4.252 3.960 0.001 0.000 0.276 119 G HA3 0.291 4.252 3.960 0.001 0.000 0.276 119 G C -0.407 174.527 174.900 0.057 0.000 1.337 119 G CA 0.257 45.461 45.100 0.173 0.000 1.030 119 G HN 0.310 nan 8.290 nan 0.000 0.534 120 I N -0.499 120.111 120.570 0.066 0.000 6.726 120 I HA -0.027 4.143 4.170 0.001 0.000 0.126 120 I C 0.577 176.712 176.117 0.031 0.000 1.829 120 I CA 1.712 63.037 61.300 0.043 0.000 2.037 120 I CB -2.697 35.323 38.000 0.033 0.000 3.534 120 I HN 2.341 nan 8.210 nan 0.000 0.169 121 H N 0.000 119.095 119.070 0.042 0.000 2.539 121 H HA 0.000 4.556 4.556 0.001 0.000 0.296 121 H CA 0.000 56.071 56.048 0.038 0.000 1.023 121 H CB 0.000 29.775 29.762 0.022 0.000 1.292 121 H HN 0.000 nan 8.280 nan 0.000 0.496