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 2pd2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVVVQIKDF DKVPQALRSV INLYNDIKDA EIEVVLHQSA IKALLKDSDT DATA SEQUENCE RSIIEDLIKK NILIVGCENS IRSQNLSHDQ LIPGIKIVTS GVGEIVRKQS DATA SEQUENCE EGWIYLAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.153 176.300 -0.245 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 2 K N 1.407 121.567 120.400 -0.401 0.000 2.235 2 K HA 0.768 5.088 4.320 -0.001 0.000 0.266 2 K C -1.431 175.006 176.600 -0.272 0.000 0.980 2 K CA -0.913 54.946 56.287 -0.713 0.000 0.849 2 K CB 2.557 33.999 32.500 -1.764 0.000 1.098 2 K HN 0.480 nan 8.250 nan 0.000 0.445 3 V N 3.080 123.026 119.914 0.055 0.000 2.487 3 V HA 0.255 4.374 4.120 -0.001 0.000 0.298 3 V C -0.759 175.647 176.094 0.521 0.000 1.028 3 V CA -1.004 61.465 62.300 0.281 0.000 0.860 3 V CB 1.837 33.753 31.823 0.156 0.000 0.991 3 V HN 0.532 nan 8.190 nan 0.000 0.427 4 V N 6.890 127.093 119.914 0.482 0.000 2.347 4 V HA 0.569 4.689 4.120 -0.001 0.000 0.280 4 V C -0.369 175.880 176.094 0.259 0.000 1.021 4 V CA -0.079 62.409 62.300 0.312 0.000 0.847 4 V CB 1.699 33.619 31.823 0.161 0.000 0.990 4 V HN 0.655 nan 8.190 nan 0.000 0.444 5 V N 7.348 127.373 119.914 0.186 0.000 2.427 5 V HA 0.462 4.581 4.120 -0.001 0.000 0.286 5 V C 0.003 176.190 176.094 0.156 0.000 1.034 5 V CA -0.429 61.961 62.300 0.151 0.000 0.893 5 V CB 1.581 33.467 31.823 0.105 0.000 0.982 5 V HN 0.940 nan 8.190 nan 0.000 0.452 6 Q N 4.814 124.724 119.800 0.185 0.000 2.293 6 Q HA 0.673 5.012 4.340 -0.001 0.000 0.261 6 Q C -1.560 174.529 176.000 0.149 0.000 0.960 6 Q CA -0.549 55.388 55.803 0.224 0.000 0.882 6 Q CB 1.659 30.622 28.738 0.376 0.000 1.275 6 Q HN 0.757 nan 8.270 nan 0.000 0.445 7 I N 4.809 125.461 120.570 0.136 0.000 2.478 7 I HA 0.245 4.415 4.170 -0.001 0.000 0.287 7 I C 0.302 176.411 176.117 -0.013 0.000 1.042 7 I CA -0.366 60.966 61.300 0.053 0.000 1.067 7 I CB 1.859 39.882 38.000 0.037 0.000 1.233 7 I HN 0.772 nan 8.210 nan 0.000 0.431 8 K N 2.543 122.884 120.400 -0.099 0.000 2.502 8 K HA 0.264 4.584 4.320 -0.001 0.000 0.211 8 K C -0.501 176.023 176.600 -0.127 0.000 1.259 8 K CA -0.233 55.883 56.287 -0.284 0.000 0.983 8 K CB 0.868 33.046 32.500 -0.537 0.000 1.054 8 K HN 0.338 nan 8.250 nan 0.000 0.572 9 D N 1.861 122.233 120.400 -0.046 0.000 2.359 9 D HA 0.073 4.713 4.640 -0.001 0.000 0.230 9 D C 0.145 176.474 176.300 0.049 0.000 1.118 9 D CA -0.425 53.579 54.000 0.006 0.000 0.844 9 D CB 1.082 41.879 40.800 -0.005 0.000 1.059 9 D HN -0.026 nan 8.370 nan 0.000 0.493 10 F N 2.937 122.859 119.950 -0.047 0.000 2.087 10 F HA -0.259 4.268 4.527 -0.001 0.000 0.299 10 F C 1.571 177.356 175.800 -0.025 0.000 1.100 10 F CA 1.661 59.641 58.000 -0.034 0.000 1.226 10 F CB 0.186 39.169 39.000 -0.029 0.000 0.983 10 F HN 0.229 nan 8.300 nan 0.000 0.479 11 D N 0.037 120.395 120.400 -0.070 0.000 2.309 11 D HA -0.133 4.506 4.640 -0.001 0.000 0.212 11 D C 1.703 177.902 176.300 -0.168 0.000 0.968 11 D CA 1.071 54.975 54.000 -0.161 0.000 0.882 11 D CB -0.271 40.515 40.800 -0.023 0.000 0.918 11 D HN 0.442 nan 8.370 nan 0.000 0.503 12 K N 0.010 120.333 120.400 -0.128 0.000 2.358 12 K HA 0.121 4.440 4.320 -0.001 0.000 0.197 12 K C 1.789 178.321 176.600 -0.114 0.000 1.025 12 K CA -0.121 56.106 56.287 -0.099 0.000 1.104 12 K CB 1.090 33.557 32.500 -0.054 0.000 0.855 12 K HN -0.096 nan 8.250 nan 0.000 0.531 13 V N 2.013 121.823 119.914 -0.173 0.000 2.287 13 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 13 V C -0.955 175.068 176.094 -0.118 0.000 1.053 13 V CA 1.918 64.133 62.300 -0.142 0.000 1.027 13 V CB -1.002 30.707 31.823 -0.189 0.000 0.646 13 V HN 0.182 nan 8.190 nan 0.000 0.447 14 P HA -0.188 nan 4.420 nan 0.000 0.214 14 P C 1.670 178.930 177.300 -0.067 0.000 1.163 14 P CA 1.479 64.519 63.100 -0.100 0.000 0.889 14 P CB -0.075 31.559 31.700 -0.109 0.000 0.790 15 Q N -0.500 119.261 119.800 -0.064 0.000 2.119 15 Q HA -0.074 4.265 4.340 -0.001 0.000 0.201 15 Q C 2.260 178.239 176.000 -0.034 0.000 0.972 15 Q CA 1.851 57.628 55.803 -0.043 0.000 0.847 15 Q CB -1.448 27.265 28.738 -0.041 0.000 0.903 15 Q HN 0.171 nan 8.270 nan 0.000 0.433 16 A N 0.744 123.541 122.820 -0.038 0.000 1.902 16 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 16 A C 2.067 179.642 177.584 -0.016 0.000 1.181 16 A CA 1.254 53.277 52.037 -0.024 0.000 0.623 16 A CB -0.754 18.232 19.000 -0.023 0.000 0.818 16 A HN 0.350 nan 8.150 nan 0.000 0.443 17 L N -1.340 119.868 121.223 -0.024 0.000 2.141 17 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 17 L C 2.771 179.634 176.870 -0.013 0.000 1.094 17 L CA 1.491 56.320 54.840 -0.019 0.000 0.763 17 L CB -0.458 41.584 42.059 -0.029 0.000 0.908 17 L HN 0.448 nan 8.230 nan 0.000 0.437 18 R N -0.162 120.329 120.500 -0.015 0.000 2.075 18 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 18 R C 2.442 178.745 176.300 0.005 0.000 1.126 18 R CA 1.557 57.652 56.100 -0.007 0.000 0.963 18 R CB -0.004 30.288 30.300 -0.013 0.000 0.858 18 R HN 0.200 nan 8.270 nan 0.000 0.435 19 S N -0.022 115.679 115.700 0.002 0.000 2.382 19 S HA -0.096 4.374 4.470 -0.001 0.000 0.228 19 S C 1.883 176.498 174.600 0.026 0.000 1.027 19 S CA 1.223 59.428 58.200 0.009 0.000 0.991 19 S CB -0.046 63.154 63.200 -0.000 0.000 0.823 19 S HN 0.143 nan 8.310 nan 0.000 0.469 20 V N 2.063 121.993 119.914 0.026 0.000 2.407 20 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 20 V C 2.016 178.152 176.094 0.071 0.000 1.055 20 V CA 1.461 63.788 62.300 0.044 0.000 1.049 20 V CB -0.649 31.191 31.823 0.027 0.000 0.662 20 V HN 0.465 nan 8.190 nan 0.000 0.455 21 I N 0.383 120.985 120.570 0.052 0.000 2.252 21 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 21 I C 2.358 178.550 176.117 0.124 0.000 1.102 21 I CA 1.359 62.711 61.300 0.086 0.000 1.385 21 I CB -0.535 37.491 38.000 0.044 0.000 1.064 21 I HN 0.346 nan 8.210 nan 0.000 0.414 22 N N 0.879 119.622 118.700 0.072 0.000 2.149 22 N HA -0.188 4.551 4.740 -0.001 0.000 0.188 22 N C 1.770 177.316 175.510 0.060 0.000 1.019 22 N CA 1.186 54.270 53.050 0.055 0.000 0.857 22 N CB -0.461 38.044 38.487 0.029 0.000 0.997 22 N HN 0.233 nan 8.380 nan 0.000 0.426 23 L N 0.071 121.338 121.223 0.074 0.000 2.005 23 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 23 L C 2.193 179.120 176.870 0.095 0.000 1.072 23 L CA 1.505 56.388 54.840 0.070 0.000 0.744 23 L CB -1.115 40.990 42.059 0.076 0.000 0.895 23 L HN 0.137 nan 8.230 nan 0.000 0.433 24 Y N 0.719 121.025 120.300 0.009 0.000 2.114 24 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 24 Y C 2.325 178.227 175.900 0.003 0.000 1.165 24 Y CA 2.326 60.431 58.100 0.009 0.000 1.148 24 Y CB -0.427 38.040 38.460 0.012 0.000 0.972 24 Y HN 0.386 nan 8.280 nan 0.000 0.504 25 N N -0.011 118.698 118.700 0.016 0.000 2.396 25 N HA -0.117 4.623 4.740 -0.001 0.000 0.180 25 N C 1.205 176.661 175.510 -0.090 0.000 1.028 25 N CA 1.440 54.442 53.050 -0.081 0.000 0.893 25 N CB -0.275 38.230 38.487 0.029 0.000 0.967 25 N HN 0.534 nan 8.380 nan 0.000 0.440 26 D N -0.062 120.307 120.400 -0.052 0.000 2.259 26 D HA 0.059 4.699 4.640 -0.001 0.000 0.216 26 D C 0.062 176.326 176.300 -0.061 0.000 0.961 26 D CA 0.378 54.351 54.000 -0.045 0.000 0.878 26 D CB 0.374 41.163 40.800 -0.018 0.000 1.009 26 D HN -0.059 nan 8.370 nan 0.000 0.490 27 I N 3.201 123.731 120.570 -0.066 0.000 2.316 27 I HA 0.119 4.288 4.170 -0.001 0.000 0.286 27 I C -0.066 175.985 176.117 -0.111 0.000 1.107 27 I CA -0.508 60.752 61.300 -0.068 0.000 1.219 27 I CB 0.163 38.140 38.000 -0.039 0.000 1.455 27 I HN 0.068 nan 8.210 nan 0.000 0.498 28 K N 4.724 125.051 120.400 -0.122 0.000 2.489 28 K HA 0.011 4.331 4.320 -0.001 0.000 0.278 28 K C -0.157 176.374 176.600 -0.114 0.000 1.000 28 K CA -0.161 56.036 56.287 -0.150 0.000 1.012 28 K CB 0.551 32.981 32.500 -0.116 0.000 0.903 28 K HN 0.423 nan 8.250 nan 0.000 0.485 29 D N -0.545 119.782 120.400 -0.121 0.000 2.870 29 D HA -0.194 4.446 4.640 -0.001 0.000 0.228 29 D C -0.332 175.937 176.300 -0.051 0.000 1.147 29 D CA 1.471 55.431 54.000 -0.068 0.000 0.757 29 D CB -1.302 39.465 40.800 -0.055 0.000 1.091 29 D HN 0.788 nan 8.370 nan 0.000 0.429 30 A N 0.320 123.113 122.820 -0.046 0.000 2.302 30 A HA 0.460 4.780 4.320 -0.001 0.000 0.285 30 A C 0.399 177.987 177.584 0.007 0.000 1.105 30 A CA -0.328 51.690 52.037 -0.033 0.000 0.816 30 A CB 0.973 19.963 19.000 -0.018 0.000 1.067 30 A HN 0.150 nan 8.150 nan 0.000 0.489 31 E N 1.534 121.708 120.200 -0.043 0.000 2.115 31 E HA 0.520 4.869 4.350 -0.001 0.000 0.282 31 E C -1.174 175.483 176.600 0.096 0.000 0.987 31 E CA -0.219 56.183 56.400 0.002 0.000 0.797 31 E CB 0.462 30.091 29.700 -0.119 0.000 1.086 31 E HN 0.547 nan 8.360 nan 0.000 0.397 32 I N 3.690 124.377 120.570 0.196 0.000 2.441 32 I HA 0.339 4.508 4.170 -0.001 0.000 0.295 32 I C -0.266 176.016 176.117 0.274 0.000 0.994 32 I CA -0.706 60.743 61.300 0.249 0.000 1.144 32 I CB 1.909 40.017 38.000 0.181 0.000 1.314 32 I HN 0.550 nan 8.210 nan 0.000 0.445 33 E N 5.581 125.957 120.200 0.292 0.000 2.244 33 E HA 0.452 4.801 4.350 -0.001 0.000 0.260 33 E C -1.812 174.843 176.600 0.091 0.000 0.884 33 E CA -0.572 55.914 56.400 0.144 0.000 0.777 33 E CB 2.146 31.849 29.700 0.006 0.000 1.197 33 E HN 0.361 nan 8.360 nan 0.000 0.416 34 V N 4.984 124.934 119.914 0.060 0.000 2.350 34 V HA 0.265 4.384 4.120 -0.001 0.000 0.276 34 V C -0.162 175.954 176.094 0.038 0.000 1.028 34 V CA -0.715 61.618 62.300 0.056 0.000 0.860 34 V CB 1.371 33.222 31.823 0.047 0.000 0.990 34 V HN 0.493 nan 8.190 nan 0.000 0.453 35 V N 7.128 127.073 119.914 0.052 0.000 2.350 35 V HA 0.428 4.548 4.120 -0.001 0.000 0.276 35 V C -0.257 175.909 176.094 0.120 0.000 1.028 35 V CA -0.442 61.889 62.300 0.052 0.000 0.860 35 V CB 1.351 33.184 31.823 0.018 0.000 0.990 35 V HN 0.610 nan 8.190 nan 0.000 0.453 36 L N 6.656 127.941 121.223 0.103 0.000 2.287 36 L HA 0.641 4.981 4.340 -0.001 0.000 0.287 36 L C 0.007 176.977 176.870 0.167 0.000 1.022 36 L CA 0.015 54.926 54.840 0.120 0.000 0.814 36 L CB 1.063 43.162 42.059 0.066 0.000 1.217 36 L HN 0.931 nan 8.230 nan 0.000 0.420 37 H N 0.330 119.414 119.070 0.024 0.000 2.949 37 H HA 0.732 5.287 4.556 -0.001 0.000 0.310 37 H C -0.212 175.132 175.328 0.027 0.000 1.405 37 H CA -0.869 55.189 56.048 0.016 0.000 1.253 37 H CB 0.823 30.590 29.762 0.009 0.000 1.932 37 H HN 0.506 nan 8.280 nan 0.000 0.602 38 Q N -1.115 118.660 119.800 -0.042 0.000 1.362 38 Q HA -0.319 4.021 4.340 -0.001 0.000 0.377 38 Q C 1.659 177.628 176.000 -0.051 0.000 0.972 38 Q CA 1.632 57.386 55.803 -0.081 0.000 0.658 38 Q CB -1.431 27.179 28.738 -0.212 0.000 4.537 38 Q HN 0.905 nan 8.270 nan 0.000 0.581 39 S N -0.332 115.342 115.700 -0.043 0.000 2.447 39 S HA -0.007 4.463 4.470 -0.001 0.000 0.233 39 S C 1.797 176.427 174.600 0.051 0.000 1.006 39 S CA 1.192 59.379 58.200 -0.021 0.000 0.957 39 S CB -0.229 62.978 63.200 0.011 0.000 0.773 39 S HN 0.703 nan 8.310 nan 0.000 0.507 40 A N 1.362 124.229 122.820 0.078 0.000 2.131 40 A HA 0.044 4.363 4.320 -0.001 0.000 0.220 40 A C 1.989 179.655 177.584 0.136 0.000 1.158 40 A CA 1.201 53.334 52.037 0.160 0.000 0.665 40 A CB -0.818 18.211 19.000 0.049 0.000 0.795 40 A HN 0.562 nan 8.150 nan 0.000 0.460 41 I N -0.078 120.525 120.570 0.055 0.000 2.423 41 I HA -0.218 3.952 4.170 -0.001 0.000 0.254 41 I C 1.976 178.107 176.117 0.025 0.000 1.151 41 I CA 1.514 62.833 61.300 0.032 0.000 1.421 41 I CB -0.175 37.827 38.000 0.004 0.000 1.079 41 I HN 0.240 nan 8.210 nan 0.000 0.431 42 K N 0.401 120.792 120.400 -0.015 0.000 2.360 42 K HA -0.064 4.256 4.320 -0.001 0.000 0.201 42 K C 1.941 178.607 176.600 0.109 0.000 1.046 42 K CA 0.999 57.229 56.287 -0.095 0.000 0.945 42 K CB -0.278 31.916 32.500 -0.510 0.000 0.750 42 K HN 0.445 nan 8.250 nan 0.000 0.464 43 A N 1.033 124.012 122.820 0.265 0.000 2.119 43 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 43 A C 1.772 179.423 177.584 0.113 0.000 1.153 43 A CA 0.762 52.952 52.037 0.254 0.000 0.692 43 A CB -0.275 18.832 19.000 0.178 0.000 0.799 43 A HN 0.179 nan 8.150 nan 0.000 0.458 44 L N -0.124 121.140 121.223 0.069 0.000 2.612 44 L HA 0.193 4.533 4.340 -0.001 0.000 0.230 44 L C 0.106 176.987 176.870 0.019 0.000 1.140 44 L CA -0.338 54.520 54.840 0.030 0.000 0.896 44 L CB -0.383 41.680 42.059 0.006 0.000 1.065 44 L HN 0.278 nan 8.230 nan 0.000 0.447 45 L N 0.393 121.633 121.223 0.029 0.000 2.456 45 L HA 0.012 4.352 4.340 -0.001 0.000 0.272 45 L C 1.565 178.448 176.870 0.021 0.000 1.189 45 L CA 0.075 54.925 54.840 0.016 0.000 0.846 45 L CB 0.655 42.720 42.059 0.011 0.000 1.111 45 L HN 0.111 nan 8.230 nan 0.000 0.475 46 K N 1.163 121.571 120.400 0.014 0.000 2.218 46 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 46 K C 0.763 177.373 176.600 0.017 0.000 1.046 46 K CA 1.521 57.816 56.287 0.014 0.000 0.933 46 K CB -0.097 32.410 32.500 0.011 0.000 0.728 46 K HN 0.691 nan 8.250 nan 0.000 0.454 47 D N -0.286 120.126 120.400 0.020 0.000 2.463 47 D HA -0.014 4.625 4.640 -0.001 0.000 0.224 47 D C -0.073 176.250 176.300 0.038 0.000 1.174 47 D CA -0.163 53.852 54.000 0.024 0.000 0.829 47 D CB 0.167 40.978 40.800 0.019 0.000 0.993 47 D HN -0.180 nan 8.370 nan 0.000 0.497 48 S N 0.181 115.909 115.700 0.048 0.000 2.562 48 S HA -0.005 4.464 4.470 -0.001 0.000 0.281 48 S C 0.629 175.262 174.600 0.054 0.000 1.333 48 S CA -0.216 58.030 58.200 0.076 0.000 1.052 48 S CB 0.938 64.190 63.200 0.086 0.000 0.884 48 S HN -0.032 nan 8.310 nan 0.000 0.506 49 D N 1.588 122.024 120.400 0.060 0.000 2.310 49 D HA -0.009 4.630 4.640 -0.001 0.000 0.212 49 D C 1.683 177.986 176.300 0.005 0.000 0.965 49 D CA 1.504 55.519 54.000 0.025 0.000 0.879 49 D CB 0.016 40.825 40.800 0.016 0.000 0.921 49 D HN 0.722 nan 8.370 nan 0.000 0.510 50 T N -2.757 111.801 114.554 0.007 0.000 3.105 50 T HA 0.162 4.512 4.350 -0.001 0.000 0.253 50 T C 1.561 176.261 174.700 0.000 0.000 1.047 50 T CA -0.478 61.616 62.100 -0.009 0.000 0.944 50 T CB 0.378 69.230 68.868 -0.027 0.000 1.016 50 T HN -0.022 nan 8.240 nan 0.000 0.544 51 R N 1.826 122.332 120.500 0.011 0.000 2.096 51 R HA -0.143 4.197 4.340 -0.001 0.000 0.240 51 R C 2.201 178.500 176.300 -0.002 0.000 1.139 51 R CA 2.113 58.218 56.100 0.008 0.000 0.952 51 R CB -0.656 29.651 30.300 0.012 0.000 0.854 51 R HN 0.388 nan 8.270 nan 0.000 0.436 52 S N 0.533 116.230 115.700 -0.004 0.000 2.370 52 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 52 S C 1.915 176.505 174.600 -0.017 0.000 1.033 52 S CA 1.558 59.753 58.200 -0.009 0.000 1.011 52 S CB -0.233 62.962 63.200 -0.008 0.000 0.852 52 S HN 0.329 nan 8.310 nan 0.000 0.457 53 I N 1.066 121.625 120.570 -0.019 0.000 2.252 53 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 53 I C 2.068 178.166 176.117 -0.031 0.000 1.102 53 I CA 1.162 62.446 61.300 -0.027 0.000 1.385 53 I CB -0.385 37.598 38.000 -0.027 0.000 1.064 53 I HN 0.247 nan 8.210 nan 0.000 0.414 54 I N 0.658 121.215 120.570 -0.022 0.000 2.179 54 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 54 I C 2.388 178.490 176.117 -0.026 0.000 1.088 54 I CA 1.523 62.810 61.300 -0.021 0.000 1.357 54 I CB -0.413 37.582 38.000 -0.007 0.000 1.051 54 I HN 0.240 nan 8.210 nan 0.000 0.409 55 E N 0.349 120.537 120.200 -0.021 0.000 2.204 55 E HA -0.273 4.077 4.350 -0.001 0.000 0.195 55 E C 1.519 178.099 176.600 -0.033 0.000 0.990 55 E CA 1.404 57.791 56.400 -0.021 0.000 0.821 55 E CB -0.156 29.536 29.700 -0.014 0.000 0.750 55 E HN 0.495 nan 8.360 nan 0.000 0.477 56 D N 0.796 121.171 120.400 -0.041 0.000 2.123 56 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 56 D C 1.948 178.191 176.300 -0.095 0.000 0.976 56 D CA 0.715 54.681 54.000 -0.058 0.000 0.831 56 D CB 0.040 40.808 40.800 -0.054 0.000 0.974 56 D HN 0.063 nan 8.370 nan 0.000 0.469 57 L N 0.208 121.372 121.223 -0.098 0.000 2.083 57 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 57 L C 2.535 179.336 176.870 -0.115 0.000 1.083 57 L CA 0.718 55.475 54.840 -0.139 0.000 0.752 57 L CB -0.432 41.571 42.059 -0.093 0.000 0.899 57 L HN 0.185 nan 8.230 nan 0.000 0.433 58 I N -0.093 120.437 120.570 -0.066 0.000 2.286 58 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 58 I C 2.460 178.551 176.117 -0.043 0.000 1.115 58 I CA 1.360 62.635 61.300 -0.041 0.000 1.392 58 I CB -0.263 37.723 38.000 -0.023 0.000 1.065 58 I HN 0.242 nan 8.210 nan 0.000 0.418 59 K N 0.949 121.317 120.400 -0.053 0.000 2.209 59 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 59 K C 1.409 177.977 176.600 -0.054 0.000 1.048 59 K CA 0.981 57.243 56.287 -0.042 0.000 0.940 59 K CB -0.072 32.405 32.500 -0.039 0.000 0.729 59 K HN 0.331 nan 8.250 nan 0.000 0.451 60 K N 0.947 121.271 120.400 -0.126 0.000 2.504 60 K HA 0.079 4.399 4.320 -0.001 0.000 0.199 60 K C -0.263 176.295 176.600 -0.070 0.000 1.028 60 K CA -0.038 56.138 56.287 -0.186 0.000 1.164 60 K CB 0.094 32.209 32.500 -0.641 0.000 0.877 60 K HN 0.137 nan 8.250 nan 0.000 0.508 61 N N 0.876 119.562 118.700 -0.024 0.000 2.776 61 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 61 N C -0.602 174.930 175.510 0.037 0.000 1.112 61 N CA 0.859 53.924 53.050 0.025 0.000 0.733 61 N CB -1.409 37.117 38.487 0.064 0.000 1.097 61 N HN 0.312 nan 8.380 nan 0.000 0.558 62 I N 1.213 121.781 120.570 -0.003 0.000 2.342 62 I HA 0.146 4.315 4.170 -0.001 0.000 0.291 62 I C 0.706 176.840 176.117 0.028 0.000 1.010 62 I CA -0.759 60.556 61.300 0.024 0.000 1.308 62 I CB 1.013 39.000 38.000 -0.022 0.000 1.400 62 I HN -0.057 nan 8.210 nan 0.000 0.488 63 L N 8.518 129.776 121.223 0.058 0.000 2.361 63 L HA 0.307 4.647 4.340 -0.001 0.000 0.278 63 L C -0.340 176.543 176.870 0.022 0.000 1.113 63 L CA 0.212 55.075 54.840 0.039 0.000 0.849 63 L CB 0.188 42.277 42.059 0.050 0.000 1.155 63 L HN 0.305 nan 8.230 nan 0.000 0.452 64 I N 6.823 127.397 120.570 0.007 0.000 2.315 64 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 64 I C -0.164 175.948 176.117 -0.008 0.000 1.006 64 I CA -0.414 60.887 61.300 0.002 0.000 1.265 64 I CB 1.257 39.255 38.000 -0.002 0.000 1.387 64 I HN 0.227 nan 8.210 nan 0.000 0.475 65 V N 5.319 125.227 119.914 -0.010 0.000 2.555 65 V HA 0.752 4.872 4.120 -0.001 0.000 0.302 65 V C 0.524 176.609 176.094 -0.015 0.000 1.038 65 V CA -0.609 61.676 62.300 -0.024 0.000 0.887 65 V CB 1.911 33.709 31.823 -0.043 0.000 0.991 65 V HN 0.908 nan 8.190 nan 0.000 0.434 66 G N 1.579 110.360 108.800 -0.032 0.000 2.415 66 G HA2 0.453 4.412 3.960 -0.001 0.000 0.327 66 G HA3 0.453 4.412 3.960 -0.001 0.000 0.327 66 G C -0.564 174.318 174.900 -0.030 0.000 1.182 66 G CA -0.469 44.614 45.100 -0.030 0.000 0.924 66 G HN 0.875 nan 8.290 nan 0.000 0.470 67 C N 3.095 122.397 119.300 0.003 0.000 2.464 67 C HA 0.335 4.795 4.460 -0.001 0.000 0.370 67 C C 1.870 176.859 174.990 -0.001 0.000 1.267 67 C CA -0.390 58.633 59.018 0.008 0.000 1.781 67 C CB 0.275 28.054 27.740 0.064 0.000 2.431 67 C HN 0.962 nan 8.230 nan 0.000 0.556 68 E N 4.070 124.267 120.200 -0.005 0.000 2.077 68 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 68 E C 1.719 178.339 176.600 0.034 0.000 0.989 68 E CA 2.018 58.430 56.400 0.019 0.000 0.800 68 E CB -0.112 29.611 29.700 0.040 0.000 0.746 68 E HN 0.831 nan 8.360 nan 0.000 0.452 69 N N -0.087 118.627 118.700 0.024 0.000 2.104 69 N HA -0.118 4.622 4.740 -0.001 0.000 0.190 69 N C 1.891 177.420 175.510 0.031 0.000 1.024 69 N CA 1.593 54.659 53.050 0.026 0.000 0.853 69 N CB -0.471 38.028 38.487 0.020 0.000 1.008 69 N HN 0.112 nan 8.380 nan 0.000 0.424 70 S N 1.221 116.944 115.700 0.039 0.000 2.368 70 S HA 0.044 4.513 4.470 -0.001 0.000 0.224 70 S C 2.152 176.762 174.600 0.017 0.000 1.029 70 S CA 0.459 58.681 58.200 0.036 0.000 0.988 70 S CB -0.133 63.102 63.200 0.058 0.000 0.838 70 S HN 0.266 nan 8.310 nan 0.000 0.462 71 I N 1.473 122.052 120.570 0.015 0.000 2.208 71 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 71 I C 2.676 178.811 176.117 0.031 0.000 1.097 71 I CA 1.352 62.659 61.300 0.012 0.000 1.363 71 I CB -0.303 37.697 38.000 0.001 0.000 1.051 71 I HN 0.221 nan 8.210 nan 0.000 0.413 72 R N 0.531 121.056 120.500 0.042 0.000 2.073 72 R HA -0.104 4.236 4.340 -0.001 0.000 0.229 72 R C 2.515 178.824 176.300 0.015 0.000 1.120 72 R CA 1.719 57.840 56.100 0.035 0.000 0.967 72 R CB -0.502 29.820 30.300 0.036 0.000 0.862 72 R HN 0.444 nan 8.270 nan 0.000 0.436 73 S N 0.771 116.478 115.700 0.012 0.000 2.442 73 S HA -0.094 4.376 4.470 -0.001 0.000 0.236 73 S C 1.619 176.214 174.600 -0.009 0.000 1.007 73 S CA 0.787 58.989 58.200 0.003 0.000 0.965 73 S CB 0.055 63.259 63.200 0.007 0.000 0.773 73 S HN 0.197 nan 8.310 nan 0.000 0.504 74 Q N 1.126 120.918 119.800 -0.013 0.000 2.320 74 Q HA 0.245 4.584 4.340 -0.001 0.000 0.201 74 Q C -0.398 175.585 176.000 -0.028 0.000 0.910 74 Q CA -0.041 55.741 55.803 -0.034 0.000 0.946 74 Q CB -0.547 28.161 28.738 -0.050 0.000 1.062 74 Q HN 0.726 nan 8.270 nan 0.000 0.503 75 N N 0.325 119.018 118.700 -0.012 0.000 2.727 75 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 75 N C -1.025 174.483 175.510 -0.002 0.000 1.048 75 N CA 0.369 53.416 53.050 -0.006 0.000 0.714 75 N CB -1.188 37.291 38.487 -0.013 0.000 0.959 75 N HN 0.231 nan 8.380 nan 0.000 0.544 76 L N -0.795 120.434 121.223 0.010 0.000 2.332 76 L HA 0.643 4.983 4.340 -0.001 0.000 0.269 76 L C 0.419 177.327 176.870 0.062 0.000 1.016 76 L CA -0.831 54.021 54.840 0.019 0.000 0.809 76 L CB 1.665 43.727 42.059 0.005 0.000 1.280 76 L HN -0.003 nan 8.230 nan 0.000 0.447 77 S N -1.788 113.955 115.700 0.073 0.000 2.536 77 S HA 0.298 4.768 4.470 -0.001 0.000 0.298 77 S C 0.323 175.036 174.600 0.188 0.000 1.083 77 S CA -0.652 57.620 58.200 0.120 0.000 0.995 77 S CB 1.463 64.694 63.200 0.052 0.000 1.058 77 S HN 0.520 nan 8.310 nan 0.000 0.488 78 H N 2.201 121.268 119.070 -0.006 0.000 2.460 78 H HA -0.107 4.449 4.556 -0.000 0.000 0.297 78 H C 1.803 177.129 175.328 -0.003 0.000 1.103 78 H CA 1.781 57.827 56.048 -0.004 0.000 1.292 78 H CB -0.114 29.646 29.762 -0.003 0.000 1.376 78 H HN 0.682 nan 8.280 nan 0.000 0.531 79 D N 0.107 120.582 120.400 0.124 0.000 2.363 79 D HA -0.101 4.539 4.640 -0.001 0.000 0.220 79 D C 1.208 177.532 176.300 0.041 0.000 0.994 79 D CA 0.393 54.431 54.000 0.064 0.000 0.890 79 D CB -0.049 40.775 40.800 0.040 0.000 0.906 79 D HN 0.445 nan 8.370 nan 0.000 0.530 80 Q N 0.005 119.829 119.800 0.041 0.000 2.402 80 Q HA 0.238 4.578 4.340 -0.001 0.000 0.206 80 Q C 0.639 176.647 176.000 0.014 0.000 0.919 80 Q CA 0.059 55.875 55.803 0.022 0.000 0.923 80 Q CB 0.881 29.630 28.738 0.018 0.000 1.048 80 Q HN 0.302 nan 8.270 nan 0.000 0.515 81 L N 1.536 122.766 121.223 0.012 0.000 2.399 81 L HA 0.364 4.704 4.340 -0.001 0.000 0.265 81 L C 0.477 177.347 176.870 0.000 0.000 1.089 81 L CA -1.030 53.807 54.840 -0.004 0.000 0.802 81 L CB 0.657 42.696 42.059 -0.034 0.000 1.180 81 L HN 0.133 nan 8.230 nan 0.000 0.454 82 I N -0.113 120.456 120.570 -0.001 0.000 2.836 82 I HA 0.282 4.452 4.170 -0.001 0.000 0.285 82 I C -2.042 174.073 176.117 -0.003 0.000 1.174 82 I CA -1.606 59.694 61.300 0.001 0.000 1.405 82 I CB 0.145 38.146 38.000 0.002 0.000 1.385 82 I HN 0.387 nan 8.210 nan 0.000 0.594 83 P HA 0.197 nan 4.420 nan 0.000 0.274 83 P C 0.593 177.891 177.300 -0.003 0.000 1.256 83 P CA 0.414 63.515 63.100 0.001 0.000 0.795 83 P CB 0.989 32.693 31.700 0.006 0.000 1.038 84 G N -0.462 108.336 108.800 -0.003 0.000 2.176 84 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.253 84 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.253 84 G C 0.079 174.973 174.900 -0.009 0.000 0.979 84 G CA -0.323 44.775 45.100 -0.004 0.000 0.641 84 G HN 0.455 nan 8.290 nan 0.000 0.530 85 I N 1.101 121.660 120.570 -0.018 0.000 2.395 85 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 85 I C 0.767 176.863 176.117 -0.034 0.000 1.023 85 I CA -0.903 60.379 61.300 -0.029 0.000 1.350 85 I CB 1.389 39.362 38.000 -0.045 0.000 1.409 85 I HN 0.153 nan 8.210 nan 0.000 0.507 86 K N 6.933 127.315 120.400 -0.030 0.000 2.312 86 K HA 0.335 4.655 4.320 -0.001 0.000 0.287 86 K C -0.825 175.748 176.600 -0.046 0.000 1.062 86 K CA -0.502 55.766 56.287 -0.031 0.000 0.934 86 K CB 0.663 33.146 32.500 -0.028 0.000 1.027 86 K HN 0.380 nan 8.250 nan 0.000 0.478 87 I N 6.218 126.759 120.570 -0.048 0.000 2.336 87 I HA 0.167 4.337 4.170 -0.001 0.000 0.292 87 I C 0.229 176.325 176.117 -0.036 0.000 0.991 87 I CA -0.803 60.461 61.300 -0.059 0.000 1.227 87 I CB 0.940 38.890 38.000 -0.084 0.000 1.366 87 I HN 0.386 nan 8.210 nan 0.000 0.466 88 V N 2.565 122.454 119.914 -0.041 0.000 2.769 88 V HA 0.526 4.646 4.120 -0.001 0.000 0.312 88 V C 1.199 177.276 176.094 -0.028 0.000 1.058 88 V CA -0.307 61.969 62.300 -0.040 0.000 0.952 88 V CB 1.265 33.050 31.823 -0.063 0.000 1.019 88 V HN 0.880 nan 8.190 nan 0.000 0.445 89 T N -0.243 114.297 114.554 -0.024 0.000 2.699 89 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 89 T C 0.948 175.635 174.700 -0.022 0.000 1.036 89 T CA 1.707 63.798 62.100 -0.015 0.000 1.147 89 T CB -0.274 68.583 68.868 -0.017 0.000 0.862 89 T HN 1.301 nan 8.240 nan 0.000 0.446 90 S N -0.355 115.318 115.700 -0.044 0.000 2.619 90 S HA 0.599 5.068 4.470 -0.001 0.000 0.280 90 S C 1.112 175.653 174.600 -0.098 0.000 1.150 90 S CA -0.221 57.944 58.200 -0.060 0.000 0.978 90 S CB 1.371 64.533 63.200 -0.064 0.000 1.041 90 S HN 0.389 nan 8.310 nan 0.000 0.485 91 G N 2.554 111.286 108.800 -0.113 0.000 2.418 91 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.217 91 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.217 91 G C 1.465 176.183 174.900 -0.303 0.000 1.158 91 G CA 1.339 46.332 45.100 -0.178 0.000 0.771 91 G HN 1.220 nan 8.290 nan 0.000 0.545 92 V N -0.577 119.116 119.914 -0.370 0.000 2.427 92 V HA 0.113 4.233 4.120 -0.001 0.000 0.248 92 V C 2.725 178.689 176.094 -0.215 0.000 1.051 92 V CA 1.912 64.011 62.300 -0.335 0.000 1.048 92 V CB -1.208 30.454 31.823 -0.268 0.000 0.666 92 V HN 0.262 nan 8.190 nan 0.000 0.456 93 G N 0.160 108.862 108.800 -0.163 0.000 2.422 93 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 93 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 93 G C 1.471 176.286 174.900 -0.142 0.000 1.146 93 G CA 1.046 46.069 45.100 -0.128 0.000 0.769 93 G HN 0.603 nan 8.290 nan 0.000 0.547 94 E N 0.733 120.840 120.200 -0.155 0.000 2.047 94 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 94 E C 2.427 178.904 176.600 -0.206 0.000 0.987 94 E CA 0.777 57.074 56.400 -0.172 0.000 0.799 94 E CB -0.404 29.200 29.700 -0.161 0.000 0.752 94 E HN 0.488 nan 8.360 nan 0.000 0.449 95 I N -0.299 120.146 120.570 -0.209 0.000 2.208 95 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 95 I C 2.203 178.173 176.117 -0.245 0.000 1.097 95 I CA 0.932 62.097 61.300 -0.225 0.000 1.363 95 I CB -0.219 37.632 38.000 -0.249 0.000 1.051 95 I HN 0.059 nan 8.210 nan 0.000 0.413 96 V N 0.476 120.255 119.914 -0.226 0.000 2.358 96 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 96 V C 2.587 178.601 176.094 -0.133 0.000 1.047 96 V CA 1.687 63.875 62.300 -0.186 0.000 1.035 96 V CB -0.722 31.009 31.823 -0.153 0.000 0.658 96 V HN 0.364 nan 8.190 nan 0.000 0.452 97 R N 0.056 120.475 120.500 -0.134 0.000 2.083 97 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 97 R C 2.484 178.713 176.300 -0.118 0.000 1.137 97 R CA 1.430 57.463 56.100 -0.111 0.000 0.951 97 R CB -0.139 30.088 30.300 -0.122 0.000 0.851 97 R HN 0.284 nan 8.270 nan 0.000 0.434 98 K N 0.556 120.832 120.400 -0.206 0.000 2.097 98 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 98 K C 2.086 178.691 176.600 0.009 0.000 1.049 98 K CA 1.478 57.586 56.287 -0.298 0.000 0.933 98 K CB -0.174 31.957 32.500 -0.615 0.000 0.717 98 K HN 0.434 nan 8.250 nan 0.000 0.442 99 Q N 0.259 120.060 119.800 0.002 0.000 2.124 99 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 99 Q C 2.076 178.122 176.000 0.077 0.000 0.977 99 Q CA 1.766 57.614 55.803 0.076 0.000 0.850 99 Q CB -0.118 28.611 28.738 -0.015 0.000 0.901 99 Q HN 0.395 nan 8.270 nan 0.000 0.429 100 S N 0.512 116.230 115.700 0.030 0.000 2.423 100 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 100 S C 1.351 175.994 174.600 0.071 0.000 1.014 100 S CA 0.890 59.109 58.200 0.033 0.000 0.965 100 S CB -0.085 63.116 63.200 0.003 0.000 0.785 100 S HN 0.323 nan 8.310 nan 0.000 0.495 101 E N 0.770 121.041 120.200 0.119 0.000 2.476 101 E HA 0.300 4.649 4.350 -0.001 0.000 0.191 101 E C 1.167 177.918 176.600 0.252 0.000 1.064 101 E CA 0.184 56.696 56.400 0.187 0.000 0.866 101 E CB -0.125 29.714 29.700 0.230 0.000 0.952 101 E HN 0.736 nan 8.360 nan 0.000 0.492 102 G N 0.804 109.727 108.800 0.206 0.000 2.176 102 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.232 102 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.232 102 G C -0.273 174.717 174.900 0.151 0.000 0.986 102 G CA -0.354 44.828 45.100 0.137 0.000 0.643 102 G HN 0.157 nan 8.290 nan 0.000 0.522 103 W N 0.866 122.178 121.300 0.021 0.000 2.181 103 W HA 0.632 5.293 4.660 0.000 0.000 0.335 103 W C 1.070 177.623 176.519 0.057 0.000 1.310 103 W CA -0.552 56.814 57.345 0.035 0.000 1.226 103 W CB 0.306 29.787 29.460 0.034 0.000 1.155 103 W HN 0.089 nan 8.180 nan 0.000 0.565 104 I N 4.205 124.920 120.570 0.242 0.000 2.371 104 I HA -0.006 4.164 4.170 -0.001 0.000 0.290 104 I C -0.214 176.070 176.117 0.277 0.000 1.028 104 I CA -0.983 60.435 61.300 0.197 0.000 1.345 104 I CB 0.242 38.303 38.000 0.101 0.000 1.407 104 I HN 0.243 nan 8.210 nan 0.000 0.501 105 Y N 8.035 128.399 120.300 0.107 0.000 2.316 105 Y HA 0.505 5.055 4.550 -0.001 0.000 0.331 105 Y C -1.074 174.868 175.900 0.070 0.000 1.083 105 Y CA -0.951 57.202 58.100 0.089 0.000 1.206 105 Y CB 1.057 39.556 38.460 0.066 0.000 1.195 105 Y HN 0.434 nan 8.280 nan 0.000 0.497 106 L N 6.322 127.451 121.223 -0.158 0.000 2.441 106 L HA 0.775 5.115 4.340 -0.001 0.000 0.270 106 L C -1.263 175.382 176.870 -0.376 0.000 0.973 106 L CA -0.534 54.134 54.840 -0.288 0.000 0.842 106 L CB 1.276 43.297 42.059 -0.063 0.000 1.239 106 L HN 0.756 nan 8.230 nan 0.000 0.406 107 A N 6.278 128.784 122.820 -0.523 0.000 2.260 107 A HA 0.767 5.086 4.320 -0.001 0.000 0.308 107 A C -0.780 176.736 177.584 -0.113 0.000 1.254 107 A CA -0.373 51.497 52.037 -0.277 0.000 0.874 107 A CB 0.249 19.082 19.000 -0.278 0.000 1.153 107 A HN 0.761 nan 8.150 nan 0.000 0.527 108 L N 0.000 121.202 121.223 -0.036 0.000 2.949 108 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 108 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 108 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502