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 1u8t_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DKFSTXRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNXP NXDGLELLKT IRADGAXSAL PVLXVTAEAK KENIIAAAQA DATA SEQUENCE GASGWVVKPF TAATLEEKLN KIFEKLG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.509 177.584 -0.126 0.000 1.274 2 A CA 0.000 51.572 52.037 -0.775 0.000 0.836 2 A CB 0.000 18.550 19.000 -0.750 0.000 0.831 3 D N 0.556 120.932 120.400 -0.039 0.000 2.506 3 D HA 0.205 4.846 4.640 0.001 0.000 0.234 3 D C 1.389 177.824 176.300 0.225 0.000 1.143 3 D CA 0.856 54.892 54.000 0.060 0.000 0.871 3 D CB 0.745 41.570 40.800 0.042 0.000 1.190 3 D HN 0.600 nan 8.370 nan 0.000 0.459 4 K N 2.058 122.503 120.400 0.074 0.000 2.288 4 K HA -0.073 4.248 4.320 0.001 0.000 0.201 4 K C 0.754 177.454 176.600 0.167 0.000 1.048 4 K CA 0.840 57.130 56.287 0.004 0.000 0.956 4 K CB 0.204 32.624 32.500 -0.133 0.000 0.746 4 K HN 0.304 nan 8.250 nan 0.000 0.461 5 E N 1.151 121.442 120.200 0.152 0.000 2.474 5 E HA 0.060 4.411 4.350 0.001 0.000 0.195 5 E C -0.130 176.583 176.600 0.189 0.000 1.039 5 E CA -0.331 56.157 56.400 0.146 0.000 0.881 5 E CB 0.052 29.793 29.700 0.068 0.000 0.970 5 E HN 0.215 nan 8.360 nan 0.000 0.486 6 L N 2.225 123.609 121.223 0.269 0.000 2.706 6 L HA -0.103 4.237 4.340 0.001 0.000 0.282 6 L C 0.327 177.329 176.870 0.221 0.000 1.219 6 L CA 0.822 55.780 54.840 0.196 0.000 0.935 6 L CB 0.167 42.361 42.059 0.225 0.000 1.204 6 L HN -0.227 nan 8.230 nan 0.000 0.491 7 K N 5.189 125.625 120.400 0.060 0.000 2.316 7 K HA 0.234 4.555 4.320 0.001 0.000 0.289 7 K C -0.999 175.673 176.600 0.121 0.000 1.070 7 K CA -0.335 55.988 56.287 0.060 0.000 0.928 7 K CB 0.226 32.607 32.500 -0.199 0.000 1.039 7 K HN 0.420 nan 8.250 nan 0.000 0.480 8 F N 3.340 123.390 119.950 0.167 0.000 2.432 8 F HA 0.368 4.895 4.527 0.001 0.000 0.329 8 F C 0.002 176.002 175.800 0.334 0.000 1.076 8 F CA -1.020 57.124 58.000 0.240 0.000 1.018 8 F CB 1.005 40.066 39.000 0.101 0.000 1.201 8 F HN 0.275 nan 8.300 nan 0.000 0.489 9 L N 3.309 124.821 121.223 0.481 0.000 2.343 9 L HA 0.619 4.960 4.340 0.001 0.000 0.278 9 L C -1.300 175.711 176.870 0.235 0.000 0.996 9 L CA -0.493 54.522 54.840 0.292 0.000 0.831 9 L CB 1.293 43.340 42.059 -0.020 0.000 1.232 9 L HN 0.330 nan 8.230 nan 0.000 0.413 10 V N 6.176 126.210 119.914 0.201 0.000 2.364 10 V HA 0.453 4.574 4.120 0.001 0.000 0.272 10 V C -0.339 175.822 176.094 0.111 0.000 1.036 10 V CA -0.516 61.883 62.300 0.166 0.000 0.880 10 V CB 1.534 33.447 31.823 0.151 0.000 0.991 10 V HN 0.517 nan 8.190 nan 0.000 0.460 11 V N 4.307 124.280 119.914 0.098 0.000 2.384 11 V HA 0.669 4.790 4.120 0.001 0.000 0.287 11 V C -0.420 175.710 176.094 0.059 0.000 1.020 11 V CA -0.416 61.918 62.300 0.056 0.000 0.850 11 V CB 1.584 33.420 31.823 0.021 0.000 0.987 11 V HN 0.905 nan 8.190 nan 0.000 0.436 12 D N 3.175 123.597 120.400 0.036 0.000 2.706 12 D HA 0.183 4.823 4.640 0.001 0.000 0.225 12 D C 0.550 176.819 176.300 -0.052 0.000 1.241 12 D CA -0.487 53.523 54.000 0.018 0.000 0.784 12 D CB 2.531 43.381 40.800 0.084 0.000 1.521 12 D HN 0.590 nan 8.370 nan 0.000 0.461 13 K N 1.533 121.821 120.400 -0.186 0.000 2.283 13 K HA 0.012 4.332 4.320 0.001 0.000 0.202 13 K C 0.189 176.596 176.600 -0.321 0.000 1.048 13 K CA 0.594 56.688 56.287 -0.323 0.000 0.948 13 K CB 0.002 32.198 32.500 -0.506 0.000 0.742 13 K HN 0.180 nan 8.250 nan 0.000 0.458 14 F N 1.708 121.677 119.950 0.032 0.000 2.405 14 F HA 0.131 4.658 4.527 0.001 0.000 0.355 14 F C 1.773 177.588 175.800 0.024 0.000 1.121 14 F CA -0.940 57.075 58.000 0.026 0.000 1.112 14 F CB 1.805 40.819 39.000 0.024 0.000 1.126 14 F HN 0.002 nan 8.300 nan 0.000 0.481 15 S N 2.260 118.107 115.700 0.244 0.000 2.365 15 S HA -0.137 4.333 4.470 0.001 0.000 0.225 15 S C 1.225 175.891 174.600 0.110 0.000 1.039 15 S CA 1.513 59.795 58.200 0.136 0.000 1.033 15 S CB -0.245 63.017 63.200 0.103 0.000 0.887 15 S HN 0.703 nan 8.310 nan 0.000 0.447 19 R N 1.619 122.149 120.500 0.050 0.000 2.081 19 R HA 0.048 4.389 4.340 0.001 0.000 0.235 19 R C 1.996 178.302 176.300 0.010 0.000 1.131 19 R CA 1.650 57.768 56.100 0.029 0.000 0.960 19 R CB -0.169 30.145 30.300 0.023 0.000 0.856 19 R HN 0.125 nan 8.270 nan 0.000 0.436 20 I N -0.164 120.404 120.570 -0.004 0.000 2.113 20 I HA -0.301 3.870 4.170 0.001 0.000 0.238 20 I C 2.226 178.321 176.117 -0.038 0.000 1.070 20 I CA 1.278 62.552 61.300 -0.043 0.000 1.332 20 I CB -0.307 37.640 38.000 -0.089 0.000 1.044 20 I HN 0.013 nan 8.210 nan 0.000 0.402 21 V N 0.713 120.624 119.914 -0.005 0.000 2.332 21 V HA -0.329 3.791 4.120 0.001 0.000 0.248 21 V C 2.598 178.713 176.094 0.034 0.000 1.055 21 V CA 2.148 64.484 62.300 0.061 0.000 1.038 21 V CB -0.894 31.022 31.823 0.154 0.000 0.651 21 V HN 0.409 nan 8.190 nan 0.000 0.450 22 R N 0.198 120.714 120.500 0.028 0.000 2.105 22 R HA -0.164 4.177 4.340 0.001 0.000 0.239 22 R C 2.231 178.527 176.300 -0.005 0.000 1.135 22 R CA 1.798 57.904 56.100 0.010 0.000 0.967 22 R CB -0.279 30.040 30.300 0.031 0.000 0.861 22 R HN 0.582 nan 8.270 nan 0.000 0.442 23 N N 0.246 118.945 118.700 -0.003 0.000 2.270 23 N HA -0.111 4.630 4.740 0.001 0.000 0.181 23 N C 1.813 177.318 175.510 -0.008 0.000 1.016 23 N CA 1.004 54.049 53.050 -0.008 0.000 0.870 23 N CB 0.053 38.534 38.487 -0.011 0.000 0.979 23 N HN 0.260 nan 8.380 nan 0.000 0.431 24 L N 0.890 122.111 121.223 -0.003 0.000 2.056 24 L HA -0.097 4.243 4.340 0.001 0.000 0.207 24 L C 2.338 179.220 176.870 0.019 0.000 1.078 24 L CA 0.718 55.569 54.840 0.019 0.000 0.749 24 L CB -0.427 41.669 42.059 0.061 0.000 0.901 24 L HN 0.104 nan 8.230 nan 0.000 0.433 25 L N 0.009 121.218 121.223 -0.023 0.000 2.042 25 L HA -0.254 4.087 4.340 0.001 0.000 0.210 25 L C 2.753 179.629 176.870 0.009 0.000 1.076 25 L CA 1.398 56.191 54.840 -0.078 0.000 0.749 25 L CB -0.473 41.406 42.059 -0.300 0.000 0.893 25 L HN 0.270 nan 8.230 nan 0.000 0.432 26 K N 0.382 120.776 120.400 -0.010 0.000 2.097 26 K HA -0.220 4.101 4.320 0.001 0.000 0.206 26 K C 1.863 178.454 176.600 -0.015 0.000 1.049 26 K CA 1.515 57.798 56.287 -0.007 0.000 0.933 26 K CB 0.018 32.514 32.500 -0.006 0.000 0.717 26 K HN 0.359 nan 8.250 nan 0.000 0.442 27 E N 0.320 120.518 120.200 -0.004 0.000 2.204 27 E HA -0.130 4.221 4.350 0.001 0.000 0.194 27 E C 1.654 178.247 176.600 -0.012 0.000 0.989 27 E CA 0.736 57.132 56.400 -0.007 0.000 0.824 27 E CB 0.070 29.773 29.700 0.005 0.000 0.756 27 E HN 0.357 nan 8.360 nan 0.000 0.477 28 L N -0.743 120.487 121.223 0.011 0.000 2.591 28 L HA 0.135 4.476 4.340 0.001 0.000 0.228 28 L C 1.397 178.142 176.870 -0.209 0.000 1.133 28 L CA 0.446 55.292 54.840 0.011 0.000 0.880 28 L CB 0.116 42.302 42.059 0.211 0.000 1.033 28 L HN 0.284 nan 8.230 nan 0.000 0.450 29 G N -0.102 108.574 108.800 -0.206 0.000 2.175 29 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 29 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 29 G C 0.040 174.702 174.900 -0.397 0.000 0.982 29 G CA -0.534 44.376 45.100 -0.317 0.000 0.641 29 G HN 0.224 nan 8.290 nan 0.000 0.527 30 F N 1.452 121.364 119.950 -0.063 0.000 2.335 30 F HA 0.476 5.004 4.527 0.001 0.000 0.365 30 F C 1.131 176.879 175.800 -0.087 0.000 1.122 30 F CA -0.664 57.288 58.000 -0.080 0.000 1.151 30 F CB 1.081 39.916 39.000 -0.276 0.000 1.282 30 F HN -0.014 nan 8.300 nan 0.000 0.513 31 N N 0.634 119.405 118.700 0.118 0.000 2.356 31 N HA -0.060 4.680 4.740 0.001 0.000 0.178 31 N C 0.309 175.881 175.510 0.103 0.000 1.075 31 N CA 0.018 53.114 53.050 0.075 0.000 0.889 31 N CB 0.064 38.574 38.487 0.038 0.000 0.999 31 N HN 0.239 nan 8.380 nan 0.000 0.464 32 N N 1.402 120.200 118.700 0.164 0.000 2.739 32 N HA 0.108 4.849 4.740 0.001 0.000 0.266 32 N C -1.565 174.074 175.510 0.215 0.000 1.168 32 N CA 0.089 53.235 53.050 0.159 0.000 1.055 32 N CB 0.021 38.600 38.487 0.153 0.000 1.393 32 N HN -0.180 nan 8.380 nan 0.000 0.514 33 V N 2.312 122.324 119.914 0.164 0.000 2.588 33 V HA 0.449 4.569 4.120 0.001 0.000 0.304 33 V C -0.115 176.089 176.094 0.182 0.000 1.042 33 V CA -0.857 61.559 62.300 0.195 0.000 0.877 33 V CB 2.053 33.946 31.823 0.116 0.000 0.996 33 V HN 0.353 nan 8.190 nan 0.000 0.425 34 E N 2.594 122.947 120.200 0.254 0.000 2.263 34 E HA 0.639 4.989 4.350 0.001 0.000 0.264 34 E C -0.950 175.766 176.600 0.193 0.000 0.923 34 E CA -0.661 55.883 56.400 0.240 0.000 0.802 34 E CB 2.809 32.732 29.700 0.372 0.000 1.228 34 E HN 0.729 nan 8.360 nan 0.000 0.417 35 E N 0.040 120.321 120.200 0.135 0.000 2.277 35 E HA 0.782 5.133 4.350 0.001 0.000 0.266 35 E C -1.145 175.491 176.600 0.061 0.000 0.901 35 E CA -1.127 55.331 56.400 0.096 0.000 0.782 35 E CB 2.311 32.060 29.700 0.082 0.000 1.228 35 E HN 0.448 nan 8.360 nan 0.000 0.424 36 A N 1.126 123.969 122.820 0.039 0.000 2.549 36 A HA 0.312 4.633 4.320 0.001 0.000 0.297 36 A C -0.086 177.500 177.584 0.003 0.000 1.061 36 A CA -0.691 51.351 52.037 0.008 0.000 0.690 36 A CB 1.106 20.092 19.000 -0.023 0.000 1.287 36 A HN 0.843 nan 8.150 nan 0.000 0.402 37 E N 0.474 120.667 120.200 -0.012 0.000 2.476 37 E HA 0.265 4.616 4.350 0.001 0.000 0.199 37 E C -0.158 176.409 176.600 -0.055 0.000 1.021 37 E CA 0.593 56.975 56.400 -0.029 0.000 0.907 37 E CB 0.153 29.839 29.700 -0.024 0.000 0.974 37 E HN 0.668 nan 8.360 nan 0.000 0.489 38 D N -1.746 118.623 120.400 -0.051 0.000 2.692 38 D HA 0.141 4.781 4.640 0.001 0.000 0.290 38 D C 0.875 177.136 176.300 -0.066 0.000 1.281 38 D CA -0.305 53.656 54.000 -0.066 0.000 0.804 38 D CB 0.315 41.074 40.800 -0.069 0.000 1.331 38 D HN -0.121 nan 8.370 nan 0.000 0.432 39 G N -0.509 108.244 108.800 -0.078 0.000 2.442 39 G HA2 -0.157 3.804 3.960 0.001 0.000 0.219 39 G HA3 -0.157 3.804 3.960 0.001 0.000 0.219 39 G C 1.306 176.163 174.900 -0.072 0.000 1.141 39 G CA 1.386 46.437 45.100 -0.082 0.000 0.763 39 G HN 0.321 nan 8.290 nan 0.000 0.554 40 V N 1.101 120.977 119.914 -0.063 0.000 2.270 40 V HA -0.141 3.979 4.120 0.001 0.000 0.245 40 V C 2.506 178.570 176.094 -0.050 0.000 1.043 40 V CA 2.131 64.399 62.300 -0.053 0.000 1.014 40 V CB -0.476 31.321 31.823 -0.044 0.000 0.645 40 V HN 0.356 nan 8.190 nan 0.000 0.447 41 D N 0.389 120.761 120.400 -0.046 0.000 2.133 41 D HA -0.180 4.461 4.640 0.001 0.000 0.195 41 D C 2.118 178.384 176.300 -0.056 0.000 0.997 41 D CA 1.754 55.730 54.000 -0.040 0.000 0.840 41 D CB -0.171 40.611 40.800 -0.030 0.000 0.947 41 D HN 0.366 nan 8.370 nan 0.000 0.452 42 A N 0.195 122.973 122.820 -0.071 0.000 1.865 42 A HA -0.130 4.191 4.320 0.001 0.000 0.217 42 A C 2.545 180.049 177.584 -0.133 0.000 1.191 42 A CA 1.388 53.362 52.037 -0.106 0.000 0.623 42 A CB -0.970 17.973 19.000 -0.096 0.000 0.826 42 A HN 0.368 nan 8.150 nan 0.000 0.444 43 L N -0.257 120.905 121.223 -0.100 0.000 2.083 43 L HA -0.215 4.126 4.340 0.001 0.000 0.209 43 L C 2.301 179.124 176.870 -0.078 0.000 1.083 43 L CA 1.155 55.940 54.840 -0.092 0.000 0.752 43 L CB -0.680 41.338 42.059 -0.069 0.000 0.899 43 L HN 0.379 nan 8.230 nan 0.000 0.433 44 N N 0.266 118.930 118.700 -0.061 0.000 2.120 44 N HA -0.170 4.571 4.740 0.001 0.000 0.188 44 N C 1.757 177.247 175.510 -0.034 0.000 1.024 44 N CA 1.226 54.254 53.050 -0.036 0.000 0.852 44 N CB -0.117 38.355 38.487 -0.023 0.000 1.003 44 N HN 0.350 nan 8.380 nan 0.000 0.424 45 K N 0.644 121.001 120.400 -0.071 0.000 2.025 45 K HA 0.031 4.351 4.320 0.001 0.000 0.207 45 K C 2.122 178.636 176.600 -0.143 0.000 1.049 45 K CA 0.624 56.865 56.287 -0.077 0.000 0.933 45 K CB -0.267 32.155 32.500 -0.130 0.000 0.714 45 K HN 0.153 nan 8.250 nan 0.000 0.438 46 L N 1.243 122.289 121.223 -0.295 0.000 2.131 46 L HA -0.192 4.148 4.340 0.001 0.000 0.210 46 L C 2.684 179.549 176.870 -0.008 0.000 1.092 46 L CA 0.996 55.680 54.840 -0.259 0.000 0.759 46 L CB -0.417 41.501 42.059 -0.234 0.000 0.903 46 L HN 0.281 nan 8.230 nan 0.000 0.435 47 Q N 0.130 119.924 119.800 -0.010 0.000 2.226 47 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 47 Q C 2.214 178.251 176.000 0.061 0.000 0.975 47 Q CA 1.500 57.316 55.803 0.021 0.000 0.866 47 Q CB 0.001 28.741 28.738 0.004 0.000 0.915 47 Q HN 0.565 nan 8.270 nan 0.000 0.440 48 A N 0.080 122.961 122.820 0.103 0.000 2.172 48 A HA 0.197 4.518 4.320 0.001 0.000 0.216 48 A C 1.049 178.708 177.584 0.126 0.000 1.154 48 A CA 1.204 53.312 52.037 0.118 0.000 0.701 48 A CB -0.576 18.513 19.000 0.148 0.000 0.789 48 A HN 0.480 nan 8.150 nan 0.000 0.465 49 G N -3.056 105.848 108.800 0.174 0.000 2.829 49 G HA2 0.342 4.303 3.960 0.001 0.000 0.628 49 G HA3 0.342 4.303 3.960 0.001 0.000 0.628 49 G C 1.099 176.071 174.900 0.119 0.000 1.412 49 G CA 0.370 45.556 45.100 0.144 0.000 0.864 49 G HN 2.086 nan 8.290 nan 0.000 0.544 50 G N -2.020 106.808 108.800 0.048 0.000 2.179 50 G HA2 -0.167 3.794 3.960 0.001 0.000 0.260 50 G HA3 -0.167 3.794 3.960 0.001 0.000 0.260 50 G C 0.604 175.424 174.900 -0.134 0.000 0.977 50 G CA 1.201 46.264 45.100 -0.063 0.000 0.641 50 G HN 1.703 nan 8.290 nan 0.000 0.533 51 Y N 0.279 120.582 120.300 0.006 0.000 2.397 51 Y HA 0.424 4.974 4.550 0.001 0.000 0.335 51 Y C 1.695 177.578 175.900 -0.028 0.000 1.213 51 Y CA 1.229 59.328 58.100 -0.000 0.000 1.391 51 Y CB 1.507 39.969 38.460 0.003 0.000 1.293 51 Y HN 0.114 nan 8.280 nan 0.000 0.557 52 G N 1.772 110.617 108.800 0.074 0.000 3.104 52 G HA2 0.170 4.131 3.960 0.001 0.000 0.237 52 G HA3 0.170 4.131 3.960 0.001 0.000 0.237 52 G C -0.824 174.054 174.900 -0.037 0.000 1.035 52 G CA 0.140 45.238 45.100 -0.005 0.000 0.844 52 G HN 0.478 nan 8.290 nan 0.000 0.531 53 F N 0.140 119.940 119.950 -0.249 0.000 2.672 53 F HA 0.539 5.066 4.527 0.001 0.000 0.311 53 F C -1.637 174.076 175.800 -0.145 0.000 1.113 53 F CA -0.865 56.930 58.000 -0.342 0.000 0.996 53 F CB 2.041 40.490 39.000 -0.918 0.000 1.286 53 F HN -0.123 nan 8.300 nan 0.000 0.441 54 V N 5.937 125.926 119.914 0.125 0.000 2.588 54 V HA 0.512 4.632 4.120 0.001 0.000 0.304 54 V C -0.509 175.776 176.094 0.318 0.000 1.042 54 V CA -0.638 61.777 62.300 0.192 0.000 0.877 54 V CB 1.981 33.807 31.823 0.004 0.000 0.996 54 V HN 0.521 nan 8.190 nan 0.000 0.425 55 I N 3.652 124.418 120.570 0.327 0.000 2.382 55 I HA 0.530 4.701 4.170 0.001 0.000 0.286 55 I C -0.111 176.116 176.117 0.183 0.000 1.002 55 I CA -0.035 61.431 61.300 0.278 0.000 1.135 55 I CB 1.790 39.954 38.000 0.273 0.000 1.288 55 I HN 0.615 nan 8.210 nan 0.000 0.448 56 S N 4.390 120.180 115.700 0.150 0.000 2.526 56 S HA 0.377 4.848 4.470 0.001 0.000 0.293 56 S C -0.782 173.905 174.600 0.146 0.000 1.092 56 S CA -0.642 57.627 58.200 0.115 0.000 0.980 56 S CB 1.823 65.058 63.200 0.059 0.000 1.048 56 S HN 0.594 nan 8.310 nan 0.000 0.483 57 D N 1.822 122.302 120.400 0.134 0.000 2.371 57 D HA 0.158 4.799 4.640 0.001 0.000 0.242 57 D C 0.762 177.178 176.300 0.193 0.000 1.218 57 D CA -0.396 53.709 54.000 0.175 0.000 0.945 57 D CB 0.396 41.276 40.800 0.133 0.000 1.137 57 D HN 0.690 nan 8.370 nan 0.000 0.464 58 W N 1.117 122.437 121.300 0.034 0.000 2.480 58 W HA 0.005 4.666 4.660 0.001 0.000 0.299 58 W C 0.058 176.573 176.519 -0.007 0.000 1.187 58 W CA 0.267 57.620 57.345 0.013 0.000 1.347 58 W CB 0.114 29.583 29.460 0.014 0.000 1.121 58 W HN 0.324 nan 8.180 nan 0.000 0.533 65 G N -0.316 108.285 108.800 -0.331 0.000 2.440 65 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 65 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 65 G C 1.326 176.035 174.900 -0.319 0.000 1.154 65 G CA 1.308 46.251 45.100 -0.262 0.000 0.767 65 G HN 0.410 nan 8.290 nan 0.000 0.552 66 L N 0.414 121.290 121.223 -0.577 0.000 2.017 66 L HA 0.004 4.344 4.340 0.001 0.000 0.208 66 L C 2.679 179.396 176.870 -0.255 0.000 1.073 66 L CA 2.404 56.968 54.840 -0.459 0.000 0.745 66 L CB -0.382 41.283 42.059 -0.657 0.000 0.894 66 L HN 0.275 nan 8.230 nan 0.000 0.432 67 E N -0.715 119.335 120.200 -0.250 0.000 2.106 67 E HA -0.220 4.131 4.350 0.001 0.000 0.192 67 E C 2.009 178.531 176.600 -0.129 0.000 0.984 67 E CA 1.299 57.601 56.400 -0.162 0.000 0.806 67 E CB -0.445 29.165 29.700 -0.149 0.000 0.750 67 E HN 0.410 nan 8.360 nan 0.000 0.458 68 L N 0.145 121.284 121.223 -0.140 0.000 1.994 68 L HA -0.086 4.255 4.340 0.001 0.000 0.208 68 L C 2.218 179.033 176.870 -0.092 0.000 1.071 68 L CA 1.827 56.603 54.840 -0.108 0.000 0.745 68 L CB -1.056 40.941 42.059 -0.105 0.000 0.892 68 L HN 0.365 nan 8.230 nan 0.000 0.431 69 L N -0.049 121.117 121.223 -0.095 0.000 2.012 69 L HA -0.245 4.096 4.340 0.001 0.000 0.210 69 L C 2.462 179.294 176.870 -0.064 0.000 1.073 69 L CA 2.030 56.828 54.840 -0.070 0.000 0.748 69 L CB -0.837 41.191 42.059 -0.052 0.000 0.891 69 L HN 0.306 nan 8.230 nan 0.000 0.431 70 K N -1.202 119.156 120.400 -0.071 0.000 2.057 70 K HA -0.136 4.184 4.320 0.001 0.000 0.207 70 K C 1.887 178.455 176.600 -0.053 0.000 1.049 70 K CA 1.928 58.181 56.287 -0.057 0.000 0.931 70 K CB -0.475 31.989 32.500 -0.061 0.000 0.714 70 K HN 0.437 nan 8.250 nan 0.000 0.440 71 T N 1.698 116.216 114.554 -0.061 0.000 2.777 71 T HA -0.081 4.269 4.350 0.001 0.000 0.266 71 T C 1.932 176.601 174.700 -0.051 0.000 1.040 71 T CA 1.038 63.105 62.100 -0.055 0.000 1.141 71 T CB -0.175 68.657 68.868 -0.060 0.000 0.868 71 T HN 0.125 nan 8.240 nan 0.000 0.444 72 I N 0.674 121.209 120.570 -0.058 0.000 2.163 72 I HA -0.179 3.992 4.170 0.001 0.000 0.243 72 I C 2.774 178.862 176.117 -0.049 0.000 1.085 72 I CA 1.152 62.417 61.300 -0.057 0.000 1.347 72 I CB -0.247 37.712 38.000 -0.069 0.000 1.044 72 I HN 0.052 nan 8.210 nan 0.000 0.408 73 R N 0.706 121.178 120.500 -0.047 0.000 2.193 73 R HA -0.058 4.282 4.340 0.001 0.000 0.229 73 R C 1.937 178.218 176.300 -0.032 0.000 1.110 73 R CA 1.337 57.414 56.100 -0.039 0.000 0.988 73 R CB -0.535 29.745 30.300 -0.034 0.000 0.871 73 R HN 0.376 nan 8.270 nan 0.000 0.458 74 A N 0.558 123.359 122.820 -0.032 0.000 2.275 74 A HA -0.008 4.312 4.320 0.001 0.000 0.212 74 A C 0.392 177.960 177.584 -0.025 0.000 1.201 74 A CA -0.221 51.800 52.037 -0.027 0.000 0.843 74 A CB 0.134 19.117 19.000 -0.028 0.000 0.873 74 A HN 0.024 nan 8.150 nan 0.000 0.492 75 D N 0.012 120.395 120.400 -0.028 0.000 2.313 75 D HA 0.343 4.983 4.640 0.001 0.000 0.239 75 D C 1.402 177.690 176.300 -0.020 0.000 1.142 75 D CA 0.512 54.498 54.000 -0.024 0.000 0.847 75 D CB 1.495 42.279 40.800 -0.027 0.000 1.082 75 D HN 0.069 nan 8.370 nan 0.000 0.480 76 G N 3.742 112.532 108.800 -0.015 0.000 2.491 76 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 76 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 76 G C 0.857 175.750 174.900 -0.011 0.000 1.180 76 G CA 1.125 46.217 45.100 -0.012 0.000 0.774 76 G HN 0.698 nan 8.290 nan 0.000 0.562 80 A N 1.054 123.848 122.820 -0.043 0.000 2.308 80 A HA 0.655 4.976 4.320 0.001 0.000 0.217 80 A C 0.519 178.053 177.584 -0.083 0.000 1.216 80 A CA -0.151 51.854 52.037 -0.053 0.000 0.864 80 A CB -0.246 18.732 19.000 -0.036 0.000 0.902 80 A HN 0.493 nan 8.150 nan 0.000 0.499 81 L N 2.025 123.193 121.223 -0.092 0.000 2.559 81 L HA 0.197 4.537 4.340 0.001 0.000 0.274 81 L C -2.291 174.437 176.870 -0.237 0.000 1.205 81 L CA -1.444 53.313 54.840 -0.138 0.000 0.907 81 L CB 0.104 42.099 42.059 -0.105 0.000 1.153 81 L HN 0.044 nan 8.230 nan 0.000 0.490 82 P HA 0.150 nan 4.420 nan 0.000 0.271 82 P C -1.245 175.626 177.300 -0.715 0.000 1.216 82 P CA -0.070 62.646 63.100 -0.641 0.000 0.771 82 P CB 0.850 31.898 31.700 -1.087 0.000 0.864 83 V N 4.487 124.133 119.914 -0.446 0.000 2.482 83 V HA 0.294 4.414 4.120 0.001 0.000 0.295 83 V C 0.120 176.160 176.094 -0.090 0.000 1.026 83 V CA -0.590 61.570 62.300 -0.232 0.000 0.856 83 V CB 1.527 33.286 31.823 -0.107 0.000 1.001 83 V HN 0.415 nan 8.190 nan 0.000 0.424 87 T N 2.321 116.980 114.554 0.174 0.000 2.906 87 T HA 0.757 5.107 4.350 0.001 0.000 0.295 87 T C 0.872 175.620 174.700 0.080 0.000 1.061 87 T CA 0.468 62.613 62.100 0.075 0.000 1.000 87 T CB 2.108 70.911 68.868 -0.108 0.000 1.103 87 T HN 1.123 nan 8.240 nan 0.000 0.486 88 A N 2.217 125.060 122.820 0.038 0.000 2.072 88 A HA 0.353 4.674 4.320 0.001 0.000 0.216 88 A C 0.671 178.261 177.584 0.011 0.000 1.156 88 A CA 0.619 52.685 52.037 0.047 0.000 0.701 88 A CB -0.041 18.988 19.000 0.048 0.000 0.816 88 A HN 0.770 nan 8.150 nan 0.000 0.458 89 E N -1.063 119.109 120.200 -0.047 0.000 2.287 89 E HA 0.453 4.804 4.350 0.001 0.000 0.274 89 E C -1.315 175.212 176.600 -0.121 0.000 0.896 89 E CA -0.396 55.965 56.400 -0.066 0.000 0.788 89 E CB 1.902 31.552 29.700 -0.084 0.000 1.244 89 E HN 0.195 nan 8.360 nan 0.000 0.408 90 A N 4.621 127.397 122.820 -0.074 0.000 3.056 90 A HA 0.131 4.452 4.320 0.001 0.000 0.274 90 A C 0.246 177.741 177.584 -0.148 0.000 1.661 90 A CA -0.268 51.696 52.037 -0.122 0.000 1.363 90 A CB -0.594 18.412 19.000 0.011 0.000 1.139 90 A HN 0.398 nan 8.150 nan 0.000 0.598 91 K N 0.305 120.586 120.400 -0.198 0.000 2.087 91 K HA 0.347 4.668 4.320 0.001 0.000 0.255 91 K C 0.700 177.183 176.600 -0.195 0.000 0.988 91 K CA -0.776 55.411 56.287 -0.166 0.000 0.915 91 K CB 1.433 33.844 32.500 -0.149 0.000 1.043 91 K HN 0.209 nan 8.250 nan 0.000 0.457 92 K N 0.821 121.136 120.400 -0.141 0.000 2.049 92 K HA -0.278 4.043 4.320 0.001 0.000 0.219 92 K C 1.593 178.097 176.600 -0.161 0.000 1.056 92 K CA 2.198 58.405 56.287 -0.133 0.000 0.946 92 K CB 0.024 32.472 32.500 -0.086 0.000 0.723 92 K HN 0.613 nan 8.250 nan 0.000 0.453 93 E N 0.642 120.754 120.200 -0.147 0.000 2.013 93 E HA -0.219 4.132 4.350 0.001 0.000 0.202 93 E C 1.956 178.438 176.600 -0.197 0.000 1.018 93 E CA 1.296 57.615 56.400 -0.135 0.000 0.834 93 E CB -0.820 28.823 29.700 -0.095 0.000 0.770 93 E HN 0.344 nan 8.360 nan 0.000 0.459 94 N N 0.988 119.482 118.700 -0.344 0.000 2.005 94 N HA -0.166 4.575 4.740 0.001 0.000 0.199 94 N C 2.091 177.285 175.510 -0.527 0.000 1.054 94 N CA 1.259 53.923 53.050 -0.645 0.000 0.864 94 N CB -0.646 37.266 38.487 -0.959 0.000 1.063 94 N HN 0.150 nan 8.380 nan 0.000 0.428 95 I N 0.615 120.846 120.570 -0.565 0.000 2.194 95 I HA -0.263 3.908 4.170 0.001 0.000 0.246 95 I C 1.802 177.619 176.117 -0.500 0.000 1.093 95 I CA 0.749 61.617 61.300 -0.721 0.000 1.355 95 I CB -0.286 37.057 38.000 -1.096 0.000 1.046 95 I HN 0.152 nan 8.210 nan 0.000 0.413 96 I N 1.113 121.486 120.570 -0.328 0.000 2.179 96 I HA -0.257 3.913 4.170 0.001 0.000 0.242 96 I C 2.905 178.967 176.117 -0.091 0.000 1.088 96 I CA 1.738 62.926 61.300 -0.186 0.000 1.357 96 I CB -1.671 36.253 38.000 -0.127 0.000 1.051 96 I HN 0.178 nan 8.210 nan 0.000 0.409 97 A N 0.976 123.771 122.820 -0.042 0.000 1.883 97 A HA -0.151 4.169 4.320 0.001 0.000 0.217 97 A C 2.602 180.247 177.584 0.101 0.000 1.186 97 A CA 2.256 54.334 52.037 0.069 0.000 0.624 97 A CB -0.903 18.216 19.000 0.199 0.000 0.822 97 A HN 0.417 nan 8.150 nan 0.000 0.444 98 A N -0.121 122.781 122.820 0.136 0.000 1.883 98 A HA 0.100 4.421 4.320 0.001 0.000 0.217 98 A C 2.549 180.181 177.584 0.081 0.000 1.186 98 A CA 2.423 54.559 52.037 0.164 0.000 0.624 98 A CB -1.168 17.957 19.000 0.208 0.000 0.822 98 A HN 1.152 nan 8.150 nan 0.000 0.444 99 A N -1.310 121.520 122.820 0.017 0.000 1.908 99 A HA -0.207 4.114 4.320 0.001 0.000 0.218 99 A C 2.088 179.697 177.584 0.041 0.000 1.181 99 A CA 1.764 53.832 52.037 0.053 0.000 0.627 99 A CB -0.503 18.512 19.000 0.025 0.000 0.818 99 A HN 0.498 nan 8.150 nan 0.000 0.445 100 Q N -0.688 119.124 119.800 0.019 0.000 2.224 100 Q HA -0.034 4.306 4.340 0.001 0.000 0.203 100 Q C 2.082 178.092 176.000 0.018 0.000 0.970 100 Q CA 1.388 57.201 55.803 0.016 0.000 0.865 100 Q CB -0.596 28.148 28.738 0.009 0.000 0.922 100 Q HN 0.674 nan 8.270 nan 0.000 0.445 101 A N -0.551 122.285 122.820 0.026 0.000 2.238 101 A HA 0.354 4.674 4.320 0.001 0.000 0.208 101 A C 1.333 178.923 177.584 0.011 0.000 1.177 101 A CA 0.920 52.965 52.037 0.013 0.000 0.804 101 A CB -0.051 18.954 19.000 0.009 0.000 0.823 101 A HN 0.386 nan 8.150 nan 0.000 0.482 102 G N -1.881 106.934 108.800 0.024 0.000 2.134 102 G HA2 0.153 4.113 3.960 0.001 0.000 0.209 102 G HA3 0.153 4.113 3.960 0.001 0.000 0.209 102 G C 0.354 175.269 174.900 0.025 0.000 0.993 102 G CA 0.107 45.218 45.100 0.018 0.000 0.669 102 G HN 1.531 nan 8.290 nan 0.000 0.519 103 A N 0.261 123.119 122.820 0.064 0.000 2.511 103 A HA 0.653 4.974 4.320 0.001 0.000 0.242 103 A C 1.603 179.236 177.584 0.082 0.000 1.069 103 A CA 1.205 53.295 52.037 0.089 0.000 0.763 103 A CB 0.360 19.465 19.000 0.175 0.000 1.001 103 A HN 1.043 nan 8.150 nan 0.000 0.498 104 S N 1.036 116.744 115.700 0.013 0.000 2.428 104 S HA 0.323 4.793 4.470 0.001 0.000 0.230 104 S C 0.996 175.591 174.600 -0.009 0.000 1.014 104 S CA 0.882 59.062 58.200 -0.033 0.000 0.957 104 S CB -0.111 63.001 63.200 -0.147 0.000 0.784 104 S HN 1.553 nan 8.310 nan 0.000 0.499 105 G N 0.040 108.873 108.800 0.054 0.000 2.342 105 G HA2 0.487 4.448 3.960 0.001 0.000 0.297 105 G HA3 0.487 4.448 3.960 0.001 0.000 0.297 105 G C -2.255 172.753 174.900 0.180 0.000 1.313 105 G CA -0.649 44.432 45.100 -0.031 0.000 0.830 105 G HN 0.396 nan 8.290 nan 0.000 0.506 106 W N -1.403 119.879 121.300 -0.029 0.000 3.118 106 W HA 0.815 5.475 4.660 0.001 0.000 0.328 106 W C -1.653 174.821 176.519 -0.075 0.000 1.239 106 W CA -1.494 55.832 57.345 -0.032 0.000 1.176 106 W CB 1.623 31.073 29.460 -0.016 0.000 1.433 106 W HN 0.904 nan 8.180 nan 0.000 0.562 107 V N 2.352 122.320 119.914 0.090 0.000 2.971 107 V HA 0.714 4.834 4.120 0.001 0.000 0.309 107 V C -1.544 174.611 176.094 0.102 0.000 1.130 107 V CA -1.069 61.192 62.300 -0.065 0.000 0.964 107 V CB 2.322 33.894 31.823 -0.418 0.000 1.029 107 V HN 0.631 nan 8.190 nan 0.000 0.427 108 V N 7.057 127.057 119.914 0.143 0.000 2.383 108 V HA 0.425 4.545 4.120 0.001 0.000 0.275 108 V C 0.236 176.517 176.094 0.312 0.000 1.036 108 V CA -0.541 61.879 62.300 0.200 0.000 0.889 108 V CB 1.393 33.307 31.823 0.152 0.000 0.985 108 V HN 0.953 nan 8.190 nan 0.000 0.459 109 K N 6.223 126.814 120.400 0.319 0.000 2.118 109 K HA 0.673 4.993 4.320 0.001 0.000 0.267 109 K C -2.656 174.020 176.600 0.126 0.000 0.991 109 K CA -1.594 54.869 56.287 0.293 0.000 0.916 109 K CB 1.097 33.750 32.500 0.255 0.000 1.041 109 K HN 0.379 nan 8.250 nan 0.000 0.455 110 P HA 0.186 nan 4.420 nan 0.000 0.278 110 P C -1.157 176.166 177.300 0.038 0.000 1.238 110 P CA -0.373 62.694 63.100 -0.054 0.000 0.794 110 P CB 0.194 31.840 31.700 -0.091 0.000 0.955 111 F N -1.592 118.372 119.950 0.024 0.000 2.563 111 F HA 0.664 5.191 4.527 0.001 0.000 0.316 111 F C 0.409 176.213 175.800 0.007 0.000 1.076 111 F CA -1.102 56.907 58.000 0.015 0.000 0.921 111 F CB 0.725 39.734 39.000 0.016 0.000 1.209 111 F HN 0.306 nan 8.300 nan 0.000 0.462 112 T N -0.829 113.837 114.554 0.185 0.000 2.816 112 T HA 0.536 4.887 4.350 0.001 0.000 0.282 112 T C 1.157 175.957 174.700 0.167 0.000 0.993 112 T CA -0.194 61.967 62.100 0.102 0.000 0.994 112 T CB 1.421 70.331 68.868 0.070 0.000 1.025 112 T HN 1.020 nan 8.240 nan 0.000 0.529 113 A N 1.054 123.932 122.820 0.097 0.000 1.940 113 A HA 0.136 4.456 4.320 0.001 0.000 0.219 113 A C 2.651 180.290 177.584 0.092 0.000 1.176 113 A CA 1.955 54.053 52.037 0.101 0.000 0.631 113 A CB -1.594 17.439 19.000 0.055 0.000 0.814 113 A HN 1.255 nan 8.150 nan 0.000 0.446 114 A N -1.002 121.860 122.820 0.070 0.000 1.883 114 A HA -0.117 4.204 4.320 0.001 0.000 0.217 114 A C 2.329 179.941 177.584 0.046 0.000 1.186 114 A CA 2.399 54.466 52.037 0.051 0.000 0.624 114 A CB -1.361 17.662 19.000 0.038 0.000 0.822 114 A HN 0.433 nan 8.150 nan 0.000 0.444 115 T N 0.083 114.678 114.554 0.067 0.000 2.684 115 T HA -0.159 4.192 4.350 0.001 0.000 0.267 115 T C 1.850 176.538 174.700 -0.020 0.000 1.036 115 T CA 1.572 63.694 62.100 0.037 0.000 1.148 115 T CB -0.443 68.477 68.868 0.086 0.000 0.863 115 T HN 0.329 nan 8.240 nan 0.000 0.436 116 L N 1.378 122.617 121.223 0.025 0.000 2.043 116 L HA -0.104 4.236 4.340 0.001 0.000 0.212 116 L C 2.420 179.243 176.870 -0.079 0.000 1.075 116 L CA 2.021 56.812 54.840 -0.081 0.000 0.752 116 L CB -0.633 41.471 42.059 0.074 0.000 0.891 116 L HN 0.315 nan 8.230 nan 0.000 0.432 117 E N -0.849 119.352 120.200 0.000 0.000 2.058 117 E HA -0.283 4.068 4.350 0.001 0.000 0.194 117 E C 2.163 178.758 176.600 -0.008 0.000 0.997 117 E CA 1.357 57.776 56.400 0.030 0.000 0.801 117 E CB -0.277 29.464 29.700 0.068 0.000 0.746 117 E HN 0.589 nan 8.360 nan 0.000 0.450 118 E N 0.458 120.642 120.200 -0.028 0.000 2.077 118 E HA -0.230 4.121 4.350 0.001 0.000 0.193 118 E C 1.829 178.367 176.600 -0.102 0.000 0.989 118 E CA 1.082 57.454 56.400 -0.046 0.000 0.800 118 E CB 0.099 29.772 29.700 -0.045 0.000 0.746 118 E HN 0.100 nan 8.360 nan 0.000 0.452 119 K N 0.618 120.927 120.400 -0.152 0.000 2.026 119 K HA -0.100 4.221 4.320 0.001 0.000 0.208 119 K C 2.445 178.904 176.600 -0.235 0.000 1.048 119 K CA 0.787 56.948 56.287 -0.210 0.000 0.929 119 K CB -0.704 31.643 32.500 -0.254 0.000 0.713 119 K HN 0.264 nan 8.250 nan 0.000 0.439 120 L N 1.318 122.365 121.223 -0.293 0.000 2.017 120 L HA -0.205 4.135 4.340 0.001 0.000 0.208 120 L C 2.070 178.533 176.870 -0.678 0.000 1.073 120 L CA 1.125 55.617 54.840 -0.581 0.000 0.745 120 L CB -0.634 41.073 42.059 -0.587 0.000 0.894 120 L HN 0.169 nan 8.230 nan 0.000 0.432 121 N N 0.180 118.765 118.700 -0.191 0.000 2.104 121 N HA -0.162 4.579 4.740 0.001 0.000 0.190 121 N C 1.766 177.296 175.510 0.034 0.000 1.024 121 N CA 1.101 54.200 53.050 0.082 0.000 0.853 121 N CB -0.223 38.348 38.487 0.140 0.000 1.008 121 N HN 0.238 nan 8.380 nan 0.000 0.424 122 K N 0.984 121.351 120.400 -0.055 0.000 2.063 122 K HA -0.043 4.277 4.320 0.001 0.000 0.208 122 K C 2.216 178.791 176.600 -0.042 0.000 1.048 122 K CA 0.701 56.959 56.287 -0.048 0.000 0.928 122 K CB -0.590 31.850 32.500 -0.100 0.000 0.713 122 K HN 0.293 nan 8.250 nan 0.000 0.442 123 I N 0.106 120.609 120.570 -0.112 0.000 2.226 123 I HA -0.244 3.927 4.170 0.001 0.000 0.245 123 I C 2.292 178.443 176.117 0.056 0.000 1.100 123 I CA 1.233 62.488 61.300 -0.075 0.000 1.374 123 I CB -0.344 37.600 38.000 -0.093 0.000 1.057 123 I HN 0.011 nan 8.210 nan 0.000 0.413 124 F N 1.015 121.024 119.950 0.098 0.000 2.069 124 F HA -0.280 4.248 4.527 0.001 0.000 0.298 124 F C 2.636 178.466 175.800 0.052 0.000 1.113 124 F CA 1.248 59.300 58.000 0.087 0.000 1.214 124 F CB -0.368 38.692 39.000 0.100 0.000 0.978 124 F HN 0.042 nan 8.300 nan 0.000 0.474 125 E N 0.444 120.789 120.200 0.241 0.000 2.038 125 E HA -0.283 4.068 4.350 0.001 0.000 0.195 125 E C 2.088 178.742 176.600 0.091 0.000 1.000 125 E CA 1.564 58.044 56.400 0.133 0.000 0.803 125 E CB -0.171 29.582 29.700 0.088 0.000 0.750 125 E HN 0.226 nan 8.360 nan 0.000 0.448 126 K N 0.477 120.919 120.400 0.070 0.000 2.063 126 K HA -0.156 4.165 4.320 0.001 0.000 0.208 126 K C 1.714 178.341 176.600 0.046 0.000 1.048 126 K CA 1.235 57.546 56.287 0.040 0.000 0.928 126 K CB -0.012 32.495 32.500 0.013 0.000 0.713 126 K HN 0.131 nan 8.250 nan 0.000 0.442 127 L N 0.151 121.417 121.223 0.072 0.000 2.592 127 L HA 0.208 4.548 4.340 0.001 0.000 0.227 127 L C 0.880 177.790 176.870 0.068 0.000 1.127 127 L CA 0.048 54.926 54.840 0.062 0.000 0.884 127 L CB 0.018 42.114 42.059 0.062 0.000 1.065 127 L HN 0.505 nan 8.230 nan 0.000 0.457 128 G N 0.000 108.849 108.800 0.081 0.000 5.446 128 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 128 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 128 G CA 0.000 45.136 45.100 0.059 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925