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 2caz_1_B DATA FIRST_RESID 23 DATA SEQUENCE PLFDNSITSK DKEVIETLSE IYSIVITLDH VEKAYLKDSI DDTQYTNTVD DATA SEQUENCE KLLKQFKVYL NSQNKEEINK HFQSIEAFCD TYNITASNAI TRLERGIPIT DATA SEQUENCE A 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.288 177.300 -0.019 0.000 1.155 23 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 23 P CB 0.000 31.707 31.700 0.011 0.000 0.726 24 L N 1.970 123.171 121.223 -0.036 0.000 1.899 24 L HA 0.208 4.549 4.340 0.001 0.000 0.220 24 L C 0.511 177.294 176.870 -0.145 0.000 1.091 24 L CA 1.486 56.248 54.840 -0.130 0.000 0.781 24 L CB -0.967 40.992 42.059 -0.166 0.000 0.886 24 L HN 0.444 nan 8.230 nan 0.000 0.430 25 F N 1.131 121.080 119.950 -0.003 0.000 2.427 25 F HA 0.066 4.593 4.527 0.001 0.000 0.352 25 F C 0.545 176.346 175.800 0.002 0.000 1.100 25 F CA -0.820 57.180 58.000 -0.001 0.000 1.191 25 F CB 0.461 39.460 39.000 -0.001 0.000 1.128 25 F HN 0.291 nan 8.300 nan 0.000 0.533 26 D N 3.040 123.580 120.400 0.233 0.000 2.417 26 D HA -0.073 4.568 4.640 0.001 0.000 0.250 26 D C 0.436 176.803 176.300 0.113 0.000 1.166 26 D CA 0.077 54.156 54.000 0.133 0.000 0.881 26 D CB 0.525 41.385 40.800 0.100 0.000 1.164 26 D HN 0.324 nan 8.370 nan 0.000 0.467 27 N N 1.635 120.380 118.700 0.075 0.000 2.523 27 N HA 0.000 4.741 4.740 0.001 0.000 0.208 27 N C -0.487 175.039 175.510 0.026 0.000 1.313 27 N CA 0.223 53.300 53.050 0.044 0.000 0.853 27 N CB -0.000 38.508 38.487 0.035 0.000 1.090 27 N HN 0.361 nan 8.380 nan 0.000 0.463 28 S N -1.500 114.220 115.700 0.033 0.000 2.949 28 S HA 0.281 4.752 4.470 0.001 0.000 0.246 28 S C -0.245 174.373 174.600 0.030 0.000 0.899 28 S CA -0.680 57.534 58.200 0.024 0.000 1.091 28 S CB -0.436 62.780 63.200 0.026 0.000 1.199 28 S HN 0.109 nan 8.310 nan 0.000 0.507 29 I N 3.043 123.628 120.570 0.026 0.000 2.321 29 I HA 0.340 4.510 4.170 0.001 0.000 0.291 29 I C -0.061 176.048 176.117 -0.013 0.000 0.998 29 I CA -0.002 61.319 61.300 0.034 0.000 1.227 29 I CB 1.485 39.539 38.000 0.090 0.000 1.368 29 I HN 0.219 nan 8.210 nan 0.000 0.466 30 T N 4.850 119.407 114.554 0.005 0.000 2.946 30 T HA -0.085 4.265 4.350 0.001 0.000 0.312 30 T C 1.413 176.086 174.700 -0.044 0.000 1.066 30 T CA 0.406 62.500 62.100 -0.010 0.000 1.138 30 T CB 1.036 69.910 68.868 0.012 0.000 1.014 30 T HN 0.791 nan 8.240 nan 0.000 0.544 31 S N 1.784 117.451 115.700 -0.055 0.000 2.374 31 S HA -0.199 4.272 4.470 0.001 0.000 0.227 31 S C 1.959 176.528 174.600 -0.052 0.000 1.037 31 S CA 1.577 59.733 58.200 -0.074 0.000 1.024 31 S CB -0.251 62.915 63.200 -0.057 0.000 0.861 31 S HN 0.733 nan 8.310 nan 0.000 0.456 32 K N -0.093 120.292 120.400 -0.024 0.000 2.155 32 K HA -0.098 4.223 4.320 0.001 0.000 0.203 32 K C 1.464 178.068 176.600 0.007 0.000 1.052 32 K CA 1.617 57.900 56.287 -0.007 0.000 0.948 32 K CB -0.289 32.213 32.500 0.003 0.000 0.728 32 K HN 0.347 nan 8.250 nan 0.000 0.448 33 D N 0.719 121.128 120.400 0.014 0.000 2.097 33 D HA -0.153 4.487 4.640 0.001 0.000 0.197 33 D C 1.807 178.128 176.300 0.035 0.000 0.984 33 D CA 0.911 54.937 54.000 0.044 0.000 0.826 33 D CB 0.036 40.875 40.800 0.065 0.000 0.973 33 D HN 0.026 nan 8.370 nan 0.000 0.460 34 K N 0.993 121.385 120.400 -0.014 0.000 2.089 34 K HA -0.237 4.084 4.320 0.001 0.000 0.210 34 K C 1.863 178.468 176.600 0.008 0.000 1.048 34 K CA 1.261 57.525 56.287 -0.039 0.000 0.926 34 K CB -0.127 32.224 32.500 -0.248 0.000 0.714 34 K HN 0.254 nan 8.250 nan 0.000 0.448 35 E N 0.136 120.330 120.200 -0.010 0.000 2.150 35 E HA -0.115 4.235 4.350 0.001 0.000 0.193 35 E C 1.908 178.513 176.600 0.008 0.000 0.985 35 E CA 0.910 57.311 56.400 0.002 0.000 0.814 35 E CB 0.237 29.936 29.700 -0.002 0.000 0.752 35 E HN 0.115 nan 8.360 nan 0.000 0.466 36 V N 1.118 121.039 119.914 0.013 0.000 2.323 36 V HA -0.240 3.880 4.120 0.001 0.000 0.244 36 V C 2.366 178.430 176.094 -0.051 0.000 1.041 36 V CA 1.263 63.563 62.300 -0.000 0.000 1.025 36 V CB -0.433 31.415 31.823 0.042 0.000 0.656 36 V HN 0.243 nan 8.190 nan 0.000 0.451 37 I N 0.042 120.596 120.570 -0.026 0.000 2.091 37 I HA -0.270 3.900 4.170 0.001 0.000 0.239 37 I C 2.748 178.818 176.117 -0.079 0.000 1.061 37 I CA 1.747 63.004 61.300 -0.072 0.000 1.317 37 I CB -0.607 37.417 38.000 0.040 0.000 1.031 37 I HN 0.304 nan 8.210 nan 0.000 0.401 38 E N 0.537 120.732 120.200 -0.008 0.000 2.136 38 E HA -0.251 4.100 4.350 0.001 0.000 0.202 38 E C 2.187 178.746 176.600 -0.069 0.000 1.019 38 E CA 2.235 58.628 56.400 -0.013 0.000 0.819 38 E CB -0.705 29.010 29.700 0.024 0.000 0.739 38 E HN 0.566 nan 8.360 nan 0.000 0.458 39 T N 1.974 116.482 114.554 -0.077 0.000 2.674 39 T HA -0.130 4.220 4.350 0.001 0.000 0.265 39 T C 2.232 176.781 174.700 -0.252 0.000 1.039 39 T CA 1.130 63.155 62.100 -0.126 0.000 1.150 39 T CB -0.380 68.451 68.868 -0.062 0.000 0.864 39 T HN 0.092 nan 8.240 nan 0.000 0.427 40 L N 1.677 122.746 121.223 -0.257 0.000 2.012 40 L HA -0.169 4.171 4.340 0.001 0.000 0.210 40 L C 2.950 179.690 176.870 -0.217 0.000 1.073 40 L CA 1.607 56.252 54.840 -0.325 0.000 0.748 40 L CB -0.947 40.842 42.059 -0.450 0.000 0.891 40 L HN 0.401 nan 8.230 nan 0.000 0.431 41 S N -0.547 115.047 115.700 -0.177 0.000 2.407 41 S HA -0.293 4.178 4.470 0.001 0.000 0.235 41 S C 1.830 176.391 174.600 -0.064 0.000 1.036 41 S CA 1.860 60.005 58.200 -0.093 0.000 1.013 41 S CB -0.276 62.876 63.200 -0.081 0.000 0.820 41 S HN 0.470 nan 8.310 nan 0.000 0.476 42 E N 1.047 121.120 120.200 -0.211 0.000 2.033 42 E HA 0.122 4.472 4.350 0.001 0.000 0.189 42 E C 1.887 178.265 176.600 -0.371 0.000 0.979 42 E CA 1.143 57.328 56.400 -0.358 0.000 0.802 42 E CB -0.374 28.888 29.700 -0.729 0.000 0.763 42 E HN 0.681 nan 8.360 nan 0.000 0.449 43 I N 0.202 120.524 120.570 -0.412 0.000 2.091 43 I HA -0.328 3.842 4.170 0.001 0.000 0.239 43 I C 2.124 178.278 176.117 0.062 0.000 1.061 43 I CA 1.628 62.807 61.300 -0.202 0.000 1.317 43 I CB -0.604 37.228 38.000 -0.281 0.000 1.031 43 I HN 0.210 nan 8.210 nan 0.000 0.401 44 Y N 1.566 121.860 120.300 -0.011 0.000 1.993 44 Y HA -0.444 4.107 4.550 0.001 0.000 0.267 44 Y C 3.055 178.962 175.900 0.011 0.000 1.155 44 Y CA 2.093 60.231 58.100 0.063 0.000 1.105 44 Y CB -0.970 37.481 38.460 -0.014 0.000 0.960 44 Y HN 0.210 nan 8.280 nan 0.000 0.486 45 S N -0.039 115.674 115.700 0.021 0.000 2.399 45 S HA -0.307 4.163 4.470 0.001 0.000 0.235 45 S C 2.004 176.541 174.600 -0.105 0.000 1.063 45 S CA 2.238 60.389 58.200 -0.080 0.000 1.070 45 S CB -0.897 62.286 63.200 -0.029 0.000 0.904 45 S HN 0.526 nan 8.310 nan 0.000 0.456 46 I N 0.702 121.245 120.570 -0.045 0.000 2.090 46 I HA -0.155 4.015 4.170 0.001 0.000 0.236 46 I C 2.430 178.531 176.117 -0.027 0.000 1.064 46 I CA 1.433 62.739 61.300 0.011 0.000 1.324 46 I CB -0.724 37.355 38.000 0.131 0.000 1.044 46 I HN 0.221 nan 8.210 nan 0.000 0.399 47 V N 1.950 121.856 119.914 -0.014 0.000 2.220 47 V HA -0.327 3.793 4.120 0.001 0.000 0.250 47 V C 2.471 178.503 176.094 -0.103 0.000 1.056 47 V CA 2.653 64.930 62.300 -0.039 0.000 1.016 47 V CB -0.899 30.941 31.823 0.028 0.000 0.639 47 V HN 0.570 nan 8.190 nan 0.000 0.446 48 I N -0.837 119.587 120.570 -0.242 0.000 2.286 48 I HA -0.178 3.993 4.170 0.001 0.000 0.248 48 I C 2.219 178.297 176.117 -0.065 0.000 1.115 48 I CA 2.328 63.508 61.300 -0.201 0.000 1.392 48 I CB -1.340 36.419 38.000 -0.403 0.000 1.065 48 I HN 0.209 nan 8.210 nan 0.000 0.418 49 T N 1.440 115.931 114.554 -0.105 0.000 2.674 49 T HA -0.129 4.222 4.350 0.001 0.000 0.265 49 T C 1.898 176.609 174.700 0.019 0.000 1.039 49 T CA 2.066 64.132 62.100 -0.057 0.000 1.150 49 T CB -0.534 68.293 68.868 -0.068 0.000 0.864 49 T HN 0.497 nan 8.240 nan 0.000 0.427 50 L N 0.944 122.166 121.223 -0.001 0.000 1.978 50 L HA -0.268 4.072 4.340 0.001 0.000 0.218 50 L C 2.337 179.236 176.870 0.050 0.000 1.075 50 L CA 2.477 57.322 54.840 0.008 0.000 0.767 50 L CB -0.568 41.474 42.059 -0.029 0.000 0.890 50 L HN 0.301 nan 8.230 nan 0.000 0.434 51 D N -1.411 119.014 120.400 0.041 0.000 2.157 51 D HA -0.307 4.334 4.640 0.001 0.000 0.191 51 D C 2.013 178.348 176.300 0.058 0.000 1.004 51 D CA 1.896 55.919 54.000 0.039 0.000 0.854 51 D CB -0.068 40.742 40.800 0.016 0.000 0.936 51 D HN 0.521 nan 8.370 nan 0.000 0.446 52 H N -0.701 118.369 119.070 0.000 0.000 2.267 52 H HA -0.114 4.442 4.556 0.001 0.000 0.297 52 H C 2.425 177.784 175.328 0.052 0.000 1.080 52 H CA 1.525 57.584 56.048 0.018 0.000 1.278 52 H CB -0.427 29.338 29.762 0.006 0.000 1.365 52 H HN 0.098 nan 8.280 nan 0.000 0.489 53 V N 1.079 121.110 119.914 0.194 0.000 2.236 53 V HA -0.342 3.778 4.120 0.001 0.000 0.255 53 V C 2.417 178.647 176.094 0.226 0.000 1.068 53 V CA 2.395 64.797 62.300 0.170 0.000 1.044 53 V CB -0.648 31.236 31.823 0.103 0.000 0.653 53 V HN 0.430 nan 8.190 nan 0.000 0.448 54 E N -0.203 120.122 120.200 0.208 0.000 2.049 54 E HA -0.280 4.070 4.350 0.001 0.000 0.198 54 E C 2.254 178.961 176.600 0.179 0.000 1.007 54 E CA 1.933 58.483 56.400 0.251 0.000 0.809 54 E CB -0.154 29.647 29.700 0.168 0.000 0.749 54 E HN 0.582 nan 8.360 nan 0.000 0.450 55 K N -0.171 120.281 120.400 0.086 0.000 2.020 55 K HA -0.200 4.121 4.320 0.001 0.000 0.212 55 K C 2.185 178.814 176.600 0.048 0.000 1.050 55 K CA 1.299 57.601 56.287 0.026 0.000 0.929 55 K CB -0.302 32.161 32.500 -0.062 0.000 0.714 55 K HN 0.186 nan 8.250 nan 0.000 0.443 56 A N 0.671 123.545 122.820 0.089 0.000 1.948 56 A HA -0.244 4.076 4.320 0.001 0.000 0.220 56 A C 2.083 179.724 177.584 0.094 0.000 1.177 56 A CA 1.695 53.789 52.037 0.094 0.000 0.636 56 A CB -0.827 18.252 19.000 0.131 0.000 0.815 56 A HN 0.508 nan 8.150 nan 0.000 0.449 57 Y N 0.129 120.435 120.300 0.010 0.000 2.373 57 Y HA 0.047 4.598 4.550 0.000 0.000 0.293 57 Y C 1.587 177.414 175.900 -0.123 0.000 1.129 57 Y CA 1.349 59.403 58.100 -0.077 0.000 1.226 57 Y CB -0.128 38.204 38.460 -0.214 0.000 1.000 57 Y HN 0.204 nan 8.280 nan 0.000 0.549 58 L N 0.140 121.284 121.223 -0.131 0.000 2.599 58 L HA 0.027 4.367 4.340 0.001 0.000 0.230 58 L C 1.032 177.800 176.870 -0.170 0.000 1.141 58 L CA 0.778 55.501 54.840 -0.194 0.000 0.877 58 L CB -0.144 41.878 42.059 -0.063 0.000 1.009 58 L HN 0.035 nan 8.230 nan 0.000 0.447 59 K N -0.579 119.736 120.400 -0.142 0.000 2.564 59 K HA 0.114 4.435 4.320 0.001 0.000 0.205 59 K C -0.258 176.273 176.600 -0.115 0.000 1.053 59 K CA -0.164 56.059 56.287 -0.106 0.000 1.072 59 K CB 0.660 33.127 32.500 -0.055 0.000 0.822 59 K HN -0.031 nan 8.250 nan 0.000 0.497 60 D N -0.555 119.726 120.400 -0.197 0.000 2.673 60 D HA -0.253 4.387 4.640 0.001 0.000 0.186 60 D C 1.078 177.336 176.300 -0.071 0.000 1.079 60 D CA 1.888 55.782 54.000 -0.177 0.000 1.050 60 D CB -1.224 39.495 40.800 -0.135 0.000 1.118 60 D HN 0.192 nan 8.370 nan 0.000 0.426 61 S N 0.332 116.013 115.700 -0.033 0.000 2.390 61 S HA -0.216 4.255 4.470 0.001 0.000 0.234 61 S C 1.317 175.942 174.600 0.042 0.000 1.063 61 S CA 1.444 59.651 58.200 0.011 0.000 1.108 61 S CB 0.082 63.300 63.200 0.029 0.000 0.975 61 S HN 0.629 nan 8.310 nan 0.000 0.442 62 I N 1.328 121.947 120.570 0.082 0.000 2.498 62 I HA 0.294 4.465 4.170 0.001 0.000 0.301 62 I C -0.754 175.465 176.117 0.170 0.000 0.984 62 I CA -0.620 60.764 61.300 0.140 0.000 1.204 62 I CB 1.243 39.368 38.000 0.209 0.000 1.362 62 I HN 0.015 nan 8.210 nan 0.000 0.471 63 D N 4.688 125.188 120.400 0.168 0.000 2.198 63 D HA 0.080 4.720 4.640 0.001 0.000 0.247 63 D C 0.473 176.935 176.300 0.270 0.000 1.010 63 D CA -0.212 53.893 54.000 0.176 0.000 0.880 63 D CB 1.946 42.801 40.800 0.092 0.000 1.209 63 D HN 0.639 nan 8.370 nan 0.000 0.451 64 D N 1.350 121.961 120.400 0.352 0.000 2.412 64 D HA -0.289 4.351 4.640 0.001 0.000 0.191 64 D C 1.637 178.052 176.300 0.191 0.000 1.019 64 D CA 3.077 57.268 54.000 0.319 0.000 0.866 64 D CB -0.240 40.705 40.800 0.241 0.000 0.966 64 D HN 0.673 nan 8.370 nan 0.000 0.459 65 T N -0.719 113.914 114.554 0.132 0.000 2.564 65 T HA -0.311 4.040 4.350 0.001 0.000 0.264 65 T C 1.910 176.661 174.700 0.084 0.000 1.100 65 T CA 2.308 64.460 62.100 0.088 0.000 1.171 65 T CB -0.768 68.139 68.868 0.066 0.000 0.863 65 T HN 0.206 nan 8.240 nan 0.000 0.430 66 Q N 0.372 120.232 119.800 0.101 0.000 1.985 66 Q HA -0.151 4.189 4.340 0.001 0.000 0.207 66 Q C 2.154 178.203 176.000 0.082 0.000 0.996 66 Q CA 2.310 58.164 55.803 0.086 0.000 0.851 66 Q CB -0.890 27.910 28.738 0.102 0.000 0.921 66 Q HN 0.843 nan 8.270 nan 0.000 0.418 67 Y N 1.895 122.183 120.300 -0.019 0.000 2.102 67 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 67 Y C 2.240 178.051 175.900 -0.148 0.000 1.178 67 Y CA 2.395 60.426 58.100 -0.115 0.000 1.146 67 Y CB -0.585 37.685 38.460 -0.317 0.000 0.968 67 Y HN 0.116 nan 8.280 nan 0.000 0.504 68 T N 1.474 115.968 114.554 -0.099 0.000 2.821 68 T HA -0.145 4.206 4.350 0.001 0.000 0.267 68 T C 1.473 176.046 174.700 -0.211 0.000 1.046 68 T CA 1.153 63.122 62.100 -0.218 0.000 1.139 68 T CB -0.361 68.511 68.868 0.008 0.000 0.871 68 T HN 0.484 nan 8.240 nan 0.000 0.454 69 N N 2.159 120.787 118.700 -0.121 0.000 2.022 69 N HA -0.127 4.613 4.740 0.001 0.000 0.195 69 N C 2.312 177.743 175.510 -0.131 0.000 1.063 69 N CA 2.108 55.102 53.050 -0.093 0.000 0.851 69 N CB -1.409 37.050 38.487 -0.047 0.000 1.050 69 N HN 0.529 nan 8.380 nan 0.000 0.425 70 T N 0.951 115.428 114.554 -0.129 0.000 2.620 70 T HA -0.161 4.190 4.350 0.001 0.000 0.267 70 T C 2.267 176.858 174.700 -0.181 0.000 1.044 70 T CA 1.965 63.990 62.100 -0.124 0.000 1.161 70 T CB -1.072 67.741 68.868 -0.091 0.000 0.862 70 T HN 0.015 nan 8.240 nan 0.000 0.438 71 V N 2.327 122.036 119.914 -0.341 0.000 2.233 71 V HA -0.215 3.906 4.120 0.001 0.000 0.247 71 V C 2.631 178.590 176.094 -0.225 0.000 1.050 71 V CA 2.317 64.397 62.300 -0.366 0.000 1.010 71 V CB -1.042 30.356 31.823 -0.710 0.000 0.637 71 V HN 0.493 nan 8.190 nan 0.000 0.444 72 D N -0.298 119.970 120.400 -0.220 0.000 2.157 72 D HA -0.264 4.376 4.640 0.001 0.000 0.191 72 D C 2.231 178.484 176.300 -0.078 0.000 1.004 72 D CA 1.954 55.879 54.000 -0.125 0.000 0.854 72 D CB -0.175 40.563 40.800 -0.104 0.000 0.936 72 D HN 0.347 nan 8.370 nan 0.000 0.446 73 K N -0.317 120.037 120.400 -0.077 0.000 2.001 73 K HA -0.176 4.145 4.320 0.001 0.000 0.214 73 K C 2.336 178.926 176.600 -0.016 0.000 1.050 73 K CA 1.202 57.464 56.287 -0.042 0.000 0.934 73 K CB -0.306 32.170 32.500 -0.040 0.000 0.718 73 K HN 0.201 nan 8.250 nan 0.000 0.443 74 L N 0.798 122.005 121.223 -0.027 0.000 1.971 74 L HA -0.254 4.086 4.340 0.001 0.000 0.215 74 L C 2.619 179.522 176.870 0.055 0.000 1.072 74 L CA 1.273 56.123 54.840 0.017 0.000 0.758 74 L CB -0.473 41.577 42.059 -0.015 0.000 0.889 74 L HN 0.311 nan 8.230 nan 0.000 0.433 75 L N -0.380 120.843 121.223 -0.000 0.000 2.129 75 L HA -0.262 4.079 4.340 0.001 0.000 0.212 75 L C 2.836 179.760 176.870 0.091 0.000 1.087 75 L CA 1.277 56.126 54.840 0.015 0.000 0.757 75 L CB -0.282 41.751 42.059 -0.043 0.000 0.896 75 L HN 0.235 nan 8.230 nan 0.000 0.434 76 K N -0.155 120.277 120.400 0.053 0.000 1.984 76 K HA -0.196 4.124 4.320 0.001 0.000 0.209 76 K C 2.005 178.647 176.600 0.070 0.000 1.046 76 K CA 1.742 58.058 56.287 0.048 0.000 0.934 76 K CB -0.308 32.196 32.500 0.006 0.000 0.717 76 K HN 0.432 nan 8.250 nan 0.000 0.438 77 Q N -0.335 119.507 119.800 0.070 0.000 2.082 77 Q HA -0.232 4.109 4.340 0.001 0.000 0.211 77 Q C 2.028 178.118 176.000 0.150 0.000 1.002 77 Q CA 2.338 58.177 55.803 0.059 0.000 0.868 77 Q CB -0.469 28.354 28.738 0.141 0.000 0.931 77 Q HN 0.296 nan 8.270 nan 0.000 0.414 78 F N 1.649 121.677 119.950 0.131 0.000 2.024 78 F HA -0.371 4.157 4.527 0.001 0.000 0.296 78 F C 2.272 178.140 175.800 0.113 0.000 1.137 78 F CA 2.208 60.313 58.000 0.175 0.000 1.200 78 F CB -0.241 38.810 39.000 0.086 0.000 0.954 78 F HN -0.135 nan 8.300 nan 0.000 0.497 79 K N 0.192 120.721 120.400 0.215 0.000 2.173 79 K HA -0.182 4.138 4.320 0.001 0.000 0.207 79 K C 1.813 178.360 176.600 -0.088 0.000 1.046 79 K CA 1.687 58.010 56.287 0.059 0.000 0.929 79 K CB -0.726 31.849 32.500 0.127 0.000 0.720 79 K HN 0.328 nan 8.250 nan 0.000 0.453 80 V N -0.215 119.631 119.914 -0.113 0.000 2.261 80 V HA -0.270 3.850 4.120 0.001 0.000 0.246 80 V C 1.765 177.707 176.094 -0.253 0.000 1.047 80 V CA 1.919 64.095 62.300 -0.206 0.000 1.015 80 V CB -0.639 31.005 31.823 -0.299 0.000 0.642 80 V HN 0.293 nan 8.190 nan 0.000 0.446 81 Y N 0.100 120.291 120.300 -0.181 0.000 2.114 81 Y HA -0.253 4.298 4.550 0.001 0.000 0.282 81 Y C 2.379 178.139 175.900 -0.234 0.000 1.165 81 Y CA 1.744 59.720 58.100 -0.206 0.000 1.148 81 Y CB -0.399 37.914 38.460 -0.245 0.000 0.972 81 Y HN 0.151 nan 8.280 nan 0.000 0.504 82 L N -0.306 120.810 121.223 -0.178 0.000 2.005 82 L HA -0.235 4.105 4.340 0.001 0.000 0.207 82 L C 0.956 177.764 176.870 -0.104 0.000 1.072 82 L CA 1.685 56.416 54.840 -0.182 0.000 0.744 82 L CB -0.809 41.090 42.059 -0.265 0.000 0.895 82 L HN 0.288 nan 8.230 nan 0.000 0.433 83 N N -0.068 118.571 118.700 -0.102 0.000 2.466 83 N HA -0.005 4.736 4.740 0.001 0.000 0.211 83 N C 0.442 175.911 175.510 -0.068 0.000 1.256 83 N CA -0.419 52.590 53.050 -0.068 0.000 0.840 83 N CB 0.197 38.651 38.487 -0.055 0.000 1.079 83 N HN 0.138 nan 8.380 nan 0.000 0.466 84 S N 0.463 116.122 115.700 -0.068 0.000 2.608 84 S HA -0.025 4.446 4.470 0.001 0.000 0.261 84 S C 1.344 175.922 174.600 -0.036 0.000 1.314 84 S CA -0.464 57.702 58.200 -0.056 0.000 0.992 84 S CB 1.186 64.364 63.200 -0.037 0.000 0.935 84 S HN 0.259 nan 8.310 nan 0.000 0.564 85 Q N 1.484 121.267 119.800 -0.029 0.000 2.002 85 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 85 Q C 0.173 176.166 176.000 -0.011 0.000 0.988 85 Q CA 1.431 57.222 55.803 -0.019 0.000 0.843 85 Q CB -0.485 28.243 28.738 -0.017 0.000 0.908 85 Q HN 0.622 nan 8.270 nan 0.000 0.420 86 N N 1.803 120.499 118.700 -0.006 0.000 2.819 86 N HA -0.041 4.700 4.740 0.001 0.000 0.284 86 N C 0.663 176.175 175.510 0.003 0.000 1.196 86 N CA 0.102 53.154 53.050 0.003 0.000 1.114 86 N CB 0.490 38.984 38.487 0.010 0.000 1.437 86 N HN 0.230 nan 8.380 nan 0.000 0.518 87 K N 1.914 122.312 120.400 -0.003 0.000 2.202 87 K HA -0.051 4.270 4.320 0.001 0.000 0.201 87 K C 0.801 177.404 176.600 0.006 0.000 1.051 87 K CA 0.795 57.078 56.287 -0.007 0.000 0.977 87 K CB 0.520 33.011 32.500 -0.016 0.000 0.792 87 K HN 0.236 nan 8.250 nan 0.000 0.469 88 E N 1.524 121.730 120.200 0.010 0.000 2.055 88 E HA -0.232 4.118 4.350 0.001 0.000 0.209 88 E C 1.819 178.437 176.600 0.031 0.000 1.036 88 E CA 1.736 58.145 56.400 0.014 0.000 0.849 88 E CB -0.453 29.253 29.700 0.010 0.000 0.767 88 E HN 0.248 nan 8.360 nan 0.000 0.461 89 E N 0.560 120.789 120.200 0.049 0.000 2.130 89 E HA -0.174 4.177 4.350 0.001 0.000 0.196 89 E C 2.187 178.878 176.600 0.152 0.000 0.998 89 E CA 0.773 57.230 56.400 0.096 0.000 0.806 89 E CB -0.377 29.385 29.700 0.104 0.000 0.738 89 E HN 0.370 nan 8.360 nan 0.000 0.459 90 I N 1.654 122.283 120.570 0.100 0.000 2.032 90 I HA -0.363 3.808 4.170 0.001 0.000 0.228 90 I C 2.149 178.337 176.117 0.119 0.000 1.030 90 I CA 1.371 62.727 61.300 0.093 0.000 1.318 90 I CB -0.538 37.458 38.000 -0.007 0.000 1.049 90 I HN 0.123 nan 8.210 nan 0.000 0.387 91 N N 0.586 119.319 118.700 0.054 0.000 2.182 91 N HA -0.267 4.473 4.740 0.001 0.000 0.192 91 N C 1.814 177.351 175.510 0.045 0.000 1.007 91 N CA 1.108 54.189 53.050 0.051 0.000 0.873 91 N CB -0.181 38.323 38.487 0.027 0.000 0.998 91 N HN 0.339 nan 8.380 nan 0.000 0.436 92 K N 1.274 121.697 120.400 0.038 0.000 1.981 92 K HA -0.195 4.126 4.320 0.001 0.000 0.227 92 K C 1.578 178.115 176.600 -0.105 0.000 1.030 92 K CA 1.491 57.762 56.287 -0.027 0.000 1.042 92 K CB -0.519 31.974 32.500 -0.011 0.000 0.749 92 K HN 0.234 nan 8.250 nan 0.000 0.445 93 H N -0.920 118.055 119.070 -0.159 0.000 2.563 93 H HA 0.025 4.582 4.556 0.001 0.000 0.272 93 H C -0.310 174.284 175.328 -1.223 0.000 1.005 93 H CA 0.632 56.291 56.048 -0.650 0.000 1.171 93 H CB -0.023 29.310 29.762 -0.714 0.000 1.351 93 H HN 0.111 nan 8.280 nan 0.000 0.602 94 F N 0.680 120.749 119.950 0.198 0.000 2.794 94 F HA 0.216 4.743 4.527 0.001 0.000 0.353 94 F C 0.419 176.282 175.800 0.106 0.000 1.371 94 F CA -0.860 57.260 58.000 0.200 0.000 1.173 94 F CB 0.351 39.436 39.000 0.142 0.000 1.693 94 F HN -0.195 nan 8.300 nan 0.000 0.606 95 Q N -0.016 119.902 119.800 0.196 0.000 2.837 95 Q HA 0.209 4.550 4.340 0.001 0.000 0.187 95 Q C 0.588 176.688 176.000 0.166 0.000 1.175 95 Q CA -0.019 55.866 55.803 0.136 0.000 1.271 95 Q CB 0.026 28.820 28.738 0.094 0.000 1.349 95 Q HN 0.404 nan 8.270 nan 0.000 0.694 96 S N 0.428 116.208 115.700 0.133 0.000 2.561 96 S HA -0.079 4.392 4.470 0.001 0.000 0.294 96 S C 1.160 175.881 174.600 0.202 0.000 1.294 96 S CA -0.412 57.872 58.200 0.141 0.000 1.055 96 S CB 0.129 63.393 63.200 0.107 0.000 0.819 96 S HN 0.327 nan 8.310 nan 0.000 0.503 97 I N 2.625 123.326 120.570 0.219 0.000 2.133 97 I HA -0.113 4.058 4.170 0.001 0.000 0.238 97 I C 2.528 178.819 176.117 0.291 0.000 1.074 97 I CA 1.297 62.781 61.300 0.306 0.000 1.342 97 I CB -1.491 36.716 38.000 0.346 0.000 1.053 97 I HN 0.844 nan 8.210 nan 0.000 0.404 98 E N 0.889 121.203 120.200 0.189 0.000 2.164 98 E HA -0.311 4.040 4.350 0.001 0.000 0.206 98 E C 2.178 178.873 176.600 0.158 0.000 1.032 98 E CA 2.100 58.586 56.400 0.143 0.000 0.832 98 E CB -0.044 29.714 29.700 0.097 0.000 0.742 98 E HN 0.461 nan 8.360 nan 0.000 0.460 99 A N 0.723 123.649 122.820 0.177 0.000 1.842 99 A HA -0.239 4.081 4.320 0.001 0.000 0.217 99 A C 2.098 179.830 177.584 0.246 0.000 1.206 99 A CA 1.742 53.887 52.037 0.181 0.000 0.630 99 A CB -1.365 17.740 19.000 0.175 0.000 0.839 99 A HN 0.605 nan 8.150 nan 0.000 0.447 100 F N 1.030 121.099 119.950 0.197 0.000 2.323 100 F HA -0.265 4.262 4.527 0.001 0.000 0.301 100 F C 1.905 177.885 175.800 0.300 0.000 1.060 100 F CA 1.330 59.503 58.000 0.288 0.000 1.398 100 F CB -0.538 38.628 39.000 0.277 0.000 1.075 100 F HN 0.293 nan 8.300 nan 0.000 0.540 101 C N 0.648 119.985 119.300 0.063 0.000 2.481 101 C HA -0.057 4.403 4.460 0.001 0.000 0.275 101 C C 2.227 177.205 174.990 -0.020 0.000 1.419 101 C CA 0.597 59.586 59.018 -0.048 0.000 1.773 101 C CB -1.078 26.702 27.740 0.066 0.000 1.862 101 C HN 0.531 nan 8.230 nan 0.000 0.530 102 D N 0.933 121.350 120.400 0.028 0.000 2.369 102 D HA -0.042 4.599 4.640 0.001 0.000 0.231 102 D C 1.995 178.297 176.300 0.004 0.000 0.967 102 D CA 1.253 55.268 54.000 0.025 0.000 0.905 102 D CB -0.863 39.960 40.800 0.038 0.000 1.044 102 D HN 0.352 nan 8.370 nan 0.000 0.487 103 T N 0.468 115.036 114.554 0.023 0.000 2.718 103 T HA -0.224 4.127 4.350 0.001 0.000 0.266 103 T C 0.448 174.968 174.700 -0.300 0.000 1.033 103 T CA 1.362 63.417 62.100 -0.076 0.000 1.151 103 T CB -0.395 68.521 68.868 0.079 0.000 0.853 103 T HN 0.150 nan 8.240 nan 0.000 0.466 104 Y N 0.804 121.016 120.300 -0.146 0.000 2.364 104 Y HA 0.368 4.919 4.550 0.001 0.000 0.340 104 Y C 0.372 176.213 175.900 -0.098 0.000 0.975 104 Y CA -1.653 56.356 58.100 -0.152 0.000 1.089 104 Y CB 0.688 38.975 38.460 -0.287 0.000 1.192 104 Y HN -0.048 nan 8.280 nan 0.000 0.454 105 N N 4.064 122.802 118.700 0.063 0.000 2.399 105 N HA 0.239 4.980 4.740 0.001 0.000 0.284 105 N C -1.287 174.281 175.510 0.097 0.000 1.283 105 N CA 0.315 53.396 53.050 0.053 0.000 0.972 105 N CB 0.020 38.525 38.487 0.031 0.000 1.328 105 N HN 0.452 nan 8.380 nan 0.000 0.486 106 I N 1.972 122.590 120.570 0.080 0.000 2.548 106 I HA 0.138 4.309 4.170 0.001 0.000 0.287 106 I C -0.699 175.445 176.117 0.046 0.000 1.103 106 I CA -0.547 60.807 61.300 0.090 0.000 1.049 106 I CB 2.218 40.264 38.000 0.078 0.000 1.232 106 I HN 0.230 nan 8.210 nan 0.000 0.429 107 T N 5.178 119.755 114.554 0.039 0.000 2.770 107 T HA 0.673 5.024 4.350 0.001 0.000 0.283 107 T C 0.020 174.724 174.700 0.008 0.000 0.988 107 T CA -0.479 61.633 62.100 0.020 0.000 0.957 107 T CB 1.543 70.421 68.868 0.017 0.000 0.930 107 T HN 0.690 nan 8.240 nan 0.000 0.443 108 A N 2.063 124.884 122.820 0.002 0.000 3.368 108 A HA 0.458 4.778 4.320 0.001 0.000 0.211 108 A C 1.346 178.926 177.584 -0.007 0.000 1.004 108 A CA -0.566 51.467 52.037 -0.007 0.000 1.059 108 A CB -0.213 18.782 19.000 -0.008 0.000 1.298 108 A HN 0.637 nan 8.150 nan 0.000 0.613 109 S N 0.557 116.252 115.700 -0.008 0.000 2.420 109 S HA -0.180 4.290 4.470 0.001 0.000 0.237 109 S C 1.951 176.549 174.600 -0.004 0.000 1.023 109 S CA 1.740 59.938 58.200 -0.004 0.000 0.991 109 S CB -0.144 63.053 63.200 -0.006 0.000 0.792 109 S HN 0.747 nan 8.310 nan 0.000 0.488 110 N N 1.536 120.232 118.700 -0.008 0.000 2.132 110 N HA 0.086 4.826 4.740 0.001 0.000 0.187 110 N C 2.105 177.614 175.510 -0.001 0.000 1.038 110 N CA 1.218 54.268 53.050 0.000 0.000 0.846 110 N CB -0.822 37.668 38.487 0.004 0.000 1.012 110 N HN 0.357 nan 8.380 nan 0.000 0.429 111 A N 2.104 124.920 122.820 -0.008 0.000 1.896 111 A HA -0.202 4.119 4.320 0.001 0.000 0.220 111 A C 2.246 179.809 177.584 -0.036 0.000 1.206 111 A CA 1.742 53.765 52.037 -0.023 0.000 0.647 111 A CB -1.198 17.786 19.000 -0.026 0.000 0.828 111 A HN 0.351 nan 8.150 nan 0.000 0.455 112 I N -0.630 119.929 120.570 -0.019 0.000 2.530 112 I HA -0.220 3.950 4.170 0.001 0.000 0.257 112 I C 2.238 178.343 176.117 -0.019 0.000 1.179 112 I CA 1.642 62.933 61.300 -0.015 0.000 1.440 112 I CB -0.621 37.384 38.000 0.009 0.000 1.087 112 I HN 0.277 nan 8.210 nan 0.000 0.440 113 T N -0.229 114.317 114.554 -0.013 0.000 2.976 113 T HA -0.051 4.299 4.350 0.001 0.000 0.257 113 T C 1.968 176.658 174.700 -0.017 0.000 1.051 113 T CA 0.630 62.725 62.100 -0.008 0.000 1.141 113 T CB -0.079 68.791 68.868 0.003 0.000 0.881 113 T HN 0.166 nan 8.240 nan 0.000 0.461 114 R N 0.744 121.232 120.500 -0.021 0.000 2.189 114 R HA 0.135 4.475 4.340 0.001 0.000 0.223 114 R C 1.945 178.198 176.300 -0.078 0.000 1.092 114 R CA 0.829 56.912 56.100 -0.029 0.000 0.989 114 R CB -0.608 29.683 30.300 -0.014 0.000 0.876 114 R HN 0.301 nan 8.270 nan 0.000 0.457 115 L N 0.308 121.463 121.223 -0.114 0.000 2.056 115 L HA 0.063 4.404 4.340 0.001 0.000 0.202 115 L C 1.660 178.454 176.870 -0.128 0.000 1.086 115 L CA 1.632 56.352 54.840 -0.201 0.000 0.758 115 L CB -0.353 41.530 42.059 -0.293 0.000 0.912 115 L HN 0.174 nan 8.230 nan 0.000 0.446 116 E N -0.348 119.809 120.200 -0.073 0.000 2.273 116 E HA -0.235 4.115 4.350 0.001 0.000 0.198 116 E C 0.652 177.243 176.600 -0.015 0.000 1.002 116 E CA 0.467 56.851 56.400 -0.027 0.000 0.828 116 E CB -0.124 29.574 29.700 -0.003 0.000 0.747 116 E HN 0.242 nan 8.360 nan 0.000 0.491 117 R N 0.165 120.652 120.500 -0.022 0.000 2.229 117 R HA 0.226 4.567 4.340 0.001 0.000 0.332 117 R C 0.241 176.527 176.300 -0.023 0.000 0.989 117 R CA -0.151 55.942 56.100 -0.012 0.000 0.842 117 R CB 1.124 31.422 30.300 -0.003 0.000 1.119 117 R HN -0.016 nan 8.270 nan 0.000 0.456 118 G N 6.493 115.285 108.800 -0.014 0.000 3.574 118 G HA2 0.300 4.260 3.960 0.001 0.000 0.262 118 G HA3 0.300 4.260 3.960 0.001 0.000 0.262 118 G C -0.211 174.679 174.900 -0.016 0.000 1.231 118 G CA -0.241 44.849 45.100 -0.018 0.000 1.608 118 G HN 0.646 nan 8.290 nan 0.000 0.628 119 I N -4.210 116.349 120.570 -0.018 0.000 2.785 119 I HA 0.413 4.583 4.170 0.001 0.000 0.293 119 I C -2.657 173.458 176.117 -0.004 0.000 1.446 119 I CA -2.387 58.905 61.300 -0.014 0.000 1.028 119 I CB 2.189 40.188 38.000 -0.001 0.000 1.349 119 I HN -0.155 nan 8.210 nan 0.000 0.438 120 P HA 0.164 nan 4.420 nan 0.000 0.212 120 P C 1.526 178.911 177.300 0.142 0.000 1.163 120 P CA 0.835 63.965 63.100 0.050 0.000 0.892 120 P CB 0.717 32.363 31.700 -0.091 0.000 0.766 121 I N -0.316 120.326 120.570 0.120 0.000 2.333 121 I HA -0.098 4.073 4.170 0.001 0.000 0.246 121 I C 0.732 176.881 176.117 0.053 0.000 1.106 121 I CA 1.575 62.926 61.300 0.087 0.000 1.411 121 I CB -1.988 36.056 38.000 0.073 0.000 1.082 121 I HN 0.069 nan 8.210 nan 0.000 0.420 122 T N 0.870 115.448 114.554 0.041 0.000 4.881 122 T HA -0.162 4.188 4.350 0.001 0.000 0.318 122 T C 0.301 175.017 174.700 0.026 0.000 1.054 122 T CA 0.898 63.016 62.100 0.029 0.000 2.138 122 T CB -1.866 67.018 68.868 0.027 0.000 2.039 122 T HN 0.784 nan 8.240 nan 0.000 0.926 123 A N 0.000 122.838 122.820 0.029 0.000 2.254 123 A HA 0.000 4.320 4.320 0.001 0.000 0.244 123 A CA 0.000 nan 52.037 nan 0.000 0.836 123 A CB 0.000 19.000 19.000 0.001 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486