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 1hfe_1_S DATA FIRST_RESID 36 DATA SEQUENCE VKQIKDYMLD RINGVYGADA KFPVRASQDN TQVKALYKSY LEKPLGHKSH DATA SEQUENCE DLLHTHWFDK SKGVKELTTA GKLPNPRASE FEGPYPYE 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.092 176.094 -0.003 0.000 1.182 36 V CA 0.000 62.309 62.300 0.015 0.000 1.235 36 V CB 0.000 31.843 31.823 0.034 0.000 1.184 37 K N 4.682 125.068 120.400 -0.024 0.000 2.412 37 K HA 0.375 4.694 4.320 -0.002 0.000 0.281 37 K C -0.173 176.381 176.600 -0.076 0.000 1.027 37 K CA -0.281 55.924 56.287 -0.136 0.000 0.989 37 K CB 0.595 32.910 32.500 -0.309 0.000 0.935 37 K HN 0.712 nan 8.250 nan 0.000 0.475 38 Q N 3.418 123.163 119.800 -0.092 0.000 2.205 38 Q HA 0.082 4.421 4.340 -0.002 0.000 0.249 38 Q C 1.114 177.161 176.000 0.078 0.000 0.948 38 Q CA -0.259 55.561 55.803 0.028 0.000 0.895 38 Q CB 1.357 30.118 28.738 0.039 0.000 1.249 38 Q HN 0.757 nan 8.270 nan 0.000 0.458 39 I N 1.609 122.300 120.570 0.201 0.000 2.236 39 I HA -0.375 3.793 4.170 -0.002 0.000 0.249 39 I C 2.268 178.463 176.117 0.130 0.000 1.102 39 I CA 1.757 63.199 61.300 0.236 0.000 1.365 39 I CB 0.062 38.159 38.000 0.162 0.000 1.051 39 I HN 0.629 nan 8.210 nan 0.000 0.420 40 K N 0.295 120.765 120.400 0.117 0.000 2.097 40 K HA -0.222 4.097 4.320 -0.002 0.000 0.206 40 K C 1.596 178.206 176.600 0.016 0.000 1.049 40 K CA 1.898 58.239 56.287 0.091 0.000 0.933 40 K CB -0.160 32.454 32.500 0.190 0.000 0.717 40 K HN 0.444 nan 8.250 nan 0.000 0.442 41 D N -0.304 120.072 120.400 -0.040 0.000 2.144 41 D HA -0.151 4.487 4.640 -0.002 0.000 0.200 41 D C 1.804 178.029 176.300 -0.125 0.000 0.978 41 D CA 1.136 55.060 54.000 -0.128 0.000 0.833 41 D CB -0.256 40.393 40.800 -0.253 0.000 0.961 41 D HN 0.271 nan 8.370 nan 0.000 0.470 42 Y N 0.869 121.159 120.300 -0.017 0.000 2.242 42 Y HA -0.050 4.498 4.550 -0.002 0.000 0.291 42 Y C 2.584 178.454 175.900 -0.051 0.000 1.137 42 Y CA 0.697 58.779 58.100 -0.029 0.000 1.181 42 Y CB -0.459 37.983 38.460 -0.031 0.000 0.989 42 Y HN -0.095 nan 8.280 nan 0.000 0.527 43 M N -0.878 118.767 119.600 0.075 0.000 2.117 43 M HA -0.228 4.250 4.480 -0.002 0.000 0.262 43 M C 2.050 178.339 176.300 -0.018 0.000 1.065 43 M CA 1.680 56.961 55.300 -0.033 0.000 1.114 43 M CB -0.595 31.912 32.600 -0.156 0.000 1.361 43 M HN 0.228 nan 8.290 nan 0.000 0.408 44 L N -0.192 121.029 121.223 -0.003 0.000 2.141 44 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 44 L C 1.909 178.794 176.870 0.024 0.000 1.094 44 L CA 0.839 55.687 54.840 0.013 0.000 0.763 44 L CB -0.669 41.396 42.059 0.010 0.000 0.908 44 L HN 0.264 nan 8.230 nan 0.000 0.437 45 D N -0.059 120.357 120.400 0.028 0.000 2.117 45 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 45 D C 2.361 178.682 176.300 0.036 0.000 0.987 45 D CA 1.109 55.134 54.000 0.041 0.000 0.829 45 D CB -0.029 40.819 40.800 0.079 0.000 0.961 45 D HN 0.217 nan 8.370 nan 0.000 0.460 46 R N 0.041 120.557 120.500 0.027 0.000 2.066 46 R HA 0.009 4.347 4.340 -0.002 0.000 0.232 46 R C 2.580 178.861 176.300 -0.031 0.000 1.131 46 R CA 0.656 56.753 56.100 -0.005 0.000 0.955 46 R CB -0.305 29.982 30.300 -0.023 0.000 0.851 46 R HN 0.229 nan 8.270 nan 0.000 0.432 47 I N 1.381 121.935 120.570 -0.027 0.000 2.226 47 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 47 I C 1.751 177.873 176.117 0.008 0.000 1.100 47 I CA 1.146 62.418 61.300 -0.047 0.000 1.374 47 I CB -0.331 37.681 38.000 0.019 0.000 1.057 47 I HN 0.174 nan 8.210 nan 0.000 0.413 48 N N 0.993 119.743 118.700 0.083 0.000 2.244 48 N HA -0.089 4.650 4.740 -0.002 0.000 0.183 48 N C 1.895 177.459 175.510 0.090 0.000 1.016 48 N CA 1.404 54.537 53.050 0.138 0.000 0.866 48 N CB -0.509 38.036 38.487 0.097 0.000 0.980 48 N HN 0.423 nan 8.380 nan 0.000 0.430 49 G N 0.717 109.540 108.800 0.038 0.000 2.422 49 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.218 49 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.218 49 G C 1.704 176.610 174.900 0.009 0.000 1.146 49 G CA 0.593 45.709 45.100 0.027 0.000 0.769 49 G HN 0.175 nan 8.290 nan 0.000 0.547 50 V N -0.130 119.745 119.914 -0.064 0.000 2.307 50 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 50 V C 2.398 178.422 176.094 -0.117 0.000 1.045 50 V CA 1.341 63.556 62.300 -0.142 0.000 1.024 50 V CB -0.738 30.905 31.823 -0.301 0.000 0.651 50 V HN 0.388 nan 8.190 nan 0.000 0.449 51 Y N 1.542 121.849 120.300 0.012 0.000 2.293 51 Y HA -0.035 4.514 4.550 -0.002 0.000 0.291 51 Y C 2.534 178.454 175.900 0.033 0.000 1.137 51 Y CA 1.092 59.199 58.100 0.012 0.000 1.202 51 Y CB -1.242 37.221 38.460 0.004 0.000 0.990 51 Y HN 0.253 nan 8.280 nan 0.000 0.537 52 G N -0.503 108.404 108.800 0.178 0.000 2.422 52 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 52 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 52 G C 1.920 176.896 174.900 0.127 0.000 1.146 52 G CA 0.997 46.172 45.100 0.125 0.000 0.769 52 G HN 0.467 nan 8.290 nan 0.000 0.547 53 A N 0.998 123.898 122.820 0.134 0.000 1.897 53 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 53 A C 2.045 179.834 177.584 0.342 0.000 1.181 53 A CA 2.091 54.249 52.037 0.202 0.000 0.620 53 A CB -0.554 18.572 19.000 0.209 0.000 0.821 53 A HN 0.385 nan 8.150 nan 0.000 0.443 54 D N 0.344 120.876 120.400 0.221 0.000 2.116 54 D HA -0.121 4.517 4.640 -0.002 0.000 0.193 54 D C 1.919 178.347 176.300 0.212 0.000 0.998 54 D CA 1.970 56.060 54.000 0.150 0.000 0.836 54 D CB -0.279 40.564 40.800 0.071 0.000 0.951 54 D HN 0.326 nan 8.370 nan 0.000 0.449 55 A N -0.131 122.795 122.820 0.175 0.000 2.024 55 A HA -0.160 4.159 4.320 -0.002 0.000 0.220 55 A C 2.066 179.732 177.584 0.136 0.000 1.164 55 A CA 1.465 53.581 52.037 0.132 0.000 0.643 55 A CB -0.412 18.647 19.000 0.098 0.000 0.806 55 A HN 0.311 nan 8.150 nan 0.000 0.451 56 K N -1.720 118.779 120.400 0.165 0.000 2.393 56 K HA 0.173 4.492 4.320 -0.002 0.000 0.193 56 K C -0.684 175.973 176.600 0.095 0.000 1.026 56 K CA -0.310 56.038 56.287 0.101 0.000 1.064 56 K CB 0.096 32.622 32.500 0.044 0.000 0.833 56 K HN 0.394 nan 8.250 nan 0.000 0.521 57 F N 1.782 121.743 119.950 0.017 0.000 2.495 57 F HA 0.074 4.600 4.527 -0.002 0.000 0.365 57 F C -1.362 174.446 175.800 0.013 0.000 1.090 57 F CA -2.059 55.949 58.000 0.014 0.000 1.235 57 F CB 0.852 39.861 39.000 0.015 0.000 1.119 57 F HN -0.099 nan 8.300 nan 0.000 0.562 58 P HA -0.106 nan 4.420 nan 0.000 0.217 58 P C -0.431 176.939 177.300 0.117 0.000 1.150 58 P CA 1.092 64.242 63.100 0.084 0.000 0.832 58 P CB 0.184 31.905 31.700 0.035 0.000 0.787 59 V N 1.247 121.266 119.914 0.175 0.000 2.347 59 V HA 0.227 4.346 4.120 -0.002 0.000 0.280 59 V C 1.207 177.380 176.094 0.133 0.000 1.021 59 V CA -0.441 61.939 62.300 0.134 0.000 0.847 59 V CB 1.713 33.608 31.823 0.119 0.000 0.990 59 V HN -0.028 nan 8.190 nan 0.000 0.444 60 R N 2.699 123.242 120.500 0.071 0.000 2.237 60 R HA 0.395 4.733 4.340 -0.002 0.000 0.195 60 R C 0.608 176.898 176.300 -0.017 0.000 0.956 60 R CA 0.535 56.649 56.100 0.024 0.000 1.029 60 R CB 0.481 30.802 30.300 0.034 0.000 0.972 60 R HN 0.674 nan 8.270 nan 0.000 0.493 61 A N 0.142 122.962 122.820 -0.001 0.000 2.350 61 A HA 0.466 4.785 4.320 -0.002 0.000 0.324 61 A C 0.846 178.424 177.584 -0.009 0.000 1.118 61 A CA -0.530 51.500 52.037 -0.011 0.000 0.783 61 A CB 1.438 20.435 19.000 -0.004 0.000 1.236 61 A HN 0.070 nan 8.150 nan 0.000 0.457 62 S N 1.123 116.813 115.700 -0.018 0.000 2.387 62 S HA -0.219 4.250 4.470 -0.002 0.000 0.230 62 S C 2.087 176.684 174.600 -0.006 0.000 1.035 62 S CA 1.836 60.030 58.200 -0.010 0.000 1.014 62 S CB -0.250 62.943 63.200 -0.012 0.000 0.836 62 S HN 0.875 nan 8.310 nan 0.000 0.466 63 Q N 1.209 120.999 119.800 -0.017 0.000 2.368 63 Q HA -0.138 4.200 4.340 -0.002 0.000 0.210 63 Q C 0.074 176.070 176.000 -0.008 0.000 0.982 63 Q CA 1.271 57.058 55.803 -0.027 0.000 0.884 63 Q CB -0.471 28.247 28.738 -0.032 0.000 0.933 63 Q HN 0.479 nan 8.270 nan 0.000 0.460 64 D N 0.883 121.288 120.400 0.007 0.000 2.363 64 D HA 0.025 4.664 4.640 -0.002 0.000 0.214 64 D C -0.094 176.227 176.300 0.035 0.000 1.093 64 D CA -0.113 53.899 54.000 0.020 0.000 0.837 64 D CB -0.105 40.709 40.800 0.023 0.000 0.948 64 D HN 0.206 nan 8.370 nan 0.000 0.507 65 N N 1.910 120.633 118.700 0.039 0.000 2.431 65 N HA -0.053 4.686 4.740 -0.002 0.000 0.265 65 N C 1.421 176.965 175.510 0.057 0.000 1.184 65 N CA 0.317 53.399 53.050 0.054 0.000 0.943 65 N CB 1.175 39.696 38.487 0.057 0.000 1.080 65 N HN -0.010 nan 8.380 nan 0.000 0.477 66 T N 1.534 116.120 114.554 0.054 0.000 2.821 66 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 66 T C 1.408 176.143 174.700 0.058 0.000 1.046 66 T CA 1.195 63.325 62.100 0.051 0.000 1.139 66 T CB -0.083 68.810 68.868 0.041 0.000 0.871 66 T HN 0.567 nan 8.240 nan 0.000 0.454 67 Q N 0.322 120.155 119.800 0.056 0.000 2.167 67 Q HA 0.031 4.370 4.340 -0.002 0.000 0.202 67 Q C 2.559 178.604 176.000 0.074 0.000 0.970 67 Q CA 1.104 56.938 55.803 0.052 0.000 0.855 67 Q CB -0.220 28.541 28.738 0.039 0.000 0.911 67 Q HN 0.453 nan 8.270 nan 0.000 0.438 68 V N 1.100 121.075 119.914 0.101 0.000 2.453 68 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 68 V C 1.974 178.220 176.094 0.252 0.000 1.048 68 V CA 1.542 63.947 62.300 0.175 0.000 1.049 68 V CB -0.341 31.588 31.823 0.176 0.000 0.672 68 V HN 0.273 nan 8.190 nan 0.000 0.457 69 K N 0.456 120.953 120.400 0.160 0.000 2.103 69 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 69 K C 2.281 178.978 176.600 0.161 0.000 1.048 69 K CA 1.547 57.923 56.287 0.150 0.000 0.930 69 K CB -0.382 32.166 32.500 0.080 0.000 0.716 69 K HN 0.483 nan 8.250 nan 0.000 0.444 70 A N 1.657 124.546 122.820 0.115 0.000 1.930 70 A HA -0.122 4.196 4.320 -0.002 0.000 0.217 70 A C 2.082 179.719 177.584 0.088 0.000 1.175 70 A CA 0.905 52.993 52.037 0.086 0.000 0.627 70 A CB -0.544 18.488 19.000 0.053 0.000 0.815 70 A HN 0.243 nan 8.150 nan 0.000 0.443 71 L N -1.715 119.557 121.223 0.082 0.000 2.012 71 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 71 L C 2.544 179.408 176.870 -0.010 0.000 1.073 71 L CA 2.029 56.872 54.840 0.005 0.000 0.748 71 L CB -0.410 41.619 42.059 -0.050 0.000 0.891 71 L HN 0.549 nan 8.230 nan 0.000 0.431 72 Y N -0.140 120.209 120.300 0.082 0.000 2.220 72 Y HA -0.244 4.305 4.550 -0.001 0.000 0.291 72 Y C 2.719 178.660 175.900 0.070 0.000 1.129 72 Y CA 1.665 59.812 58.100 0.078 0.000 1.161 72 Y CB -0.192 38.303 38.460 0.058 0.000 0.997 72 Y HN 0.125 nan 8.280 nan 0.000 0.522 73 K N 0.069 120.591 120.400 0.202 0.000 2.057 73 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 73 K C 2.092 178.753 176.600 0.103 0.000 1.050 73 K CA 1.710 58.075 56.287 0.130 0.000 0.935 73 K CB -0.172 32.389 32.500 0.100 0.000 0.715 73 K HN 0.347 nan 8.250 nan 0.000 0.439 74 S N -1.623 114.140 115.700 0.105 0.000 2.517 74 S HA 0.000 4.469 4.470 -0.002 0.000 0.214 74 S C 1.286 175.988 174.600 0.171 0.000 0.991 74 S CA -0.133 58.130 58.200 0.106 0.000 0.906 74 S CB 0.080 63.329 63.200 0.083 0.000 0.789 74 S HN 0.502 nan 8.310 nan 0.000 0.513 75 Y N 0.467 120.749 120.300 -0.029 0.000 3.147 75 Y HA 0.441 4.989 4.550 -0.003 0.000 0.219 75 Y C 1.374 177.229 175.900 -0.074 0.000 1.021 75 Y CA -0.173 57.893 58.100 -0.057 0.000 1.440 75 Y CB -0.025 38.385 38.460 -0.083 0.000 1.472 75 Y HN 0.107 nan 8.280 nan 0.000 0.408 76 L N 0.286 121.481 121.223 -0.046 0.000 2.313 76 L HA 0.016 4.355 4.340 -0.002 0.000 0.214 76 L C 1.132 177.998 176.870 -0.006 0.000 1.119 76 L CA 1.697 56.446 54.840 -0.152 0.000 0.809 76 L CB -0.234 41.598 42.059 -0.379 0.000 0.933 76 L HN 0.398 nan 8.230 nan 0.000 0.449 77 E N -0.065 120.183 120.200 0.081 0.000 4.182 77 E HA -0.294 4.055 4.350 -0.002 0.000 0.183 77 E C 0.263 177.005 176.600 0.237 0.000 1.205 77 E CA 1.923 58.401 56.400 0.131 0.000 2.410 77 E CB -0.761 28.980 29.700 0.069 0.000 1.780 77 E HN 0.571 nan 8.360 nan 0.000 0.434 78 K N 0.277 120.844 120.400 0.277 0.000 2.556 78 K HA 0.629 4.947 4.320 -0.002 0.000 0.274 78 K C -3.370 173.418 176.600 0.314 0.000 0.966 78 K CA -1.915 54.521 56.287 0.249 0.000 0.865 78 K CB 2.539 35.104 32.500 0.109 0.000 1.444 78 K HN -0.198 nan 8.250 nan 0.000 0.433 79 P HA 0.125 nan 4.420 nan 0.000 0.269 79 P C -0.114 177.290 177.300 0.173 0.000 1.209 79 P CA -0.115 63.120 63.100 0.225 0.000 0.776 79 P CB 0.276 31.989 31.700 0.022 0.000 0.876 80 L N -1.589 119.758 121.223 0.206 0.000 4.696 80 L HA -0.239 4.100 4.340 -0.002 0.000 0.425 80 L C 1.064 177.971 176.870 0.061 0.000 1.115 80 L CA 0.651 55.541 54.840 0.083 0.000 0.996 80 L CB -2.367 39.712 42.059 0.034 0.000 2.077 80 L HN 0.585 nan 8.230 nan 0.000 0.792 81 G N -1.452 107.420 108.800 0.119 0.000 2.508 81 G HA2 0.265 4.224 3.960 -0.002 0.000 0.278 81 G HA3 0.265 4.224 3.960 -0.002 0.000 0.278 81 G C 0.736 175.718 174.900 0.138 0.000 1.389 81 G CA 0.570 45.733 45.100 0.105 0.000 1.050 81 G HN 0.300 nan 8.290 nan 0.000 0.522 82 H N -0.196 118.877 119.070 0.005 0.000 2.251 82 H HA -0.071 4.484 4.556 -0.002 0.000 0.294 82 H C 2.421 177.771 175.328 0.038 0.000 1.078 82 H CA 2.258 58.308 56.048 0.002 0.000 1.246 82 H CB -0.127 29.616 29.762 -0.031 0.000 1.358 82 H HN 0.458 nan 8.280 nan 0.000 0.488 83 K N -0.289 120.005 120.400 -0.177 0.000 2.147 83 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 83 K C 2.497 179.068 176.600 -0.049 0.000 1.049 83 K CA 1.229 57.361 56.287 -0.258 0.000 0.936 83 K CB 0.030 32.318 32.500 -0.352 0.000 0.722 83 K HN 0.186 nan 8.250 nan 0.000 0.446 84 S N 0.179 115.915 115.700 0.061 0.000 2.368 84 S HA -0.189 4.280 4.470 -0.002 0.000 0.225 84 S C 1.818 176.592 174.600 0.290 0.000 1.030 84 S CA 1.392 59.702 58.200 0.184 0.000 0.999 84 S CB -0.351 63.009 63.200 0.268 0.000 0.844 84 S HN 0.447 nan 8.310 nan 0.000 0.459 85 H N 1.679 120.810 119.070 0.101 0.000 2.319 85 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 85 H C 1.583 176.959 175.328 0.081 0.000 1.092 85 H CA 2.142 58.217 56.048 0.044 0.000 1.302 85 H CB -0.283 29.483 29.762 0.007 0.000 1.373 85 H HN 0.212 nan 8.280 nan 0.000 0.497 86 D N -0.233 120.223 120.400 0.093 0.000 2.117 86 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 86 D C 2.194 178.476 176.300 -0.031 0.000 0.982 86 D CA 1.403 55.407 54.000 0.006 0.000 0.828 86 D CB -0.012 40.782 40.800 -0.011 0.000 0.967 86 D HN 0.433 nan 8.370 nan 0.000 0.464 87 L N -0.681 120.537 121.223 -0.009 0.000 2.357 87 L HA 0.173 4.511 4.340 -0.002 0.000 0.211 87 L C 1.872 178.734 176.870 -0.014 0.000 1.075 87 L CA 0.314 55.151 54.840 -0.006 0.000 0.830 87 L CB 0.138 42.206 42.059 0.015 0.000 0.996 87 L HN -0.044 nan 8.230 nan 0.000 0.467 88 L N -1.839 119.390 121.223 0.010 0.000 2.616 88 L HA 0.216 4.555 4.340 -0.002 0.000 0.229 88 L C 0.604 177.338 176.870 -0.226 0.000 1.110 88 L CA -0.104 54.694 54.840 -0.069 0.000 0.884 88 L CB -0.085 41.945 42.059 -0.049 0.000 1.115 88 L HN 0.216 nan 8.230 nan 0.000 0.481 89 H N -0.707 118.298 119.070 -0.108 0.000 2.651 89 H HA 0.572 5.126 4.556 -0.002 0.000 0.353 89 H C -0.649 174.511 175.328 -0.280 0.000 1.178 89 H CA -0.091 55.857 56.048 -0.168 0.000 1.224 89 H CB 2.764 32.417 29.762 -0.181 0.000 1.702 89 H HN -0.189 nan 8.280 nan 0.000 0.550 90 T N -0.401 113.991 114.554 -0.269 0.000 2.645 90 T HA 0.263 4.612 4.350 -0.002 0.000 0.300 90 T C -1.413 172.801 174.700 -0.809 0.000 1.210 90 T CA -0.614 61.209 62.100 -0.461 0.000 1.034 90 T CB 1.385 69.977 68.868 -0.459 0.000 1.537 90 T HN 0.570 nan 8.240 nan 0.000 0.492 91 H N -0.890 117.748 119.070 -0.719 0.000 2.797 91 H HA 0.467 5.021 4.556 -0.002 0.000 0.372 91 H C -1.211 173.338 175.328 -1.298 0.000 1.168 91 H CA -0.466 55.072 56.048 -0.850 0.000 1.163 91 H CB 1.356 30.739 29.762 -0.632 0.000 1.778 91 H HN 0.559 nan 8.280 nan 0.000 0.551 92 W N 0.804 121.891 121.300 -0.355 0.000 2.706 92 W HA 0.497 5.156 4.660 -0.001 0.000 0.346 92 W C -0.898 175.274 176.519 -0.578 0.000 1.071 92 W CA -0.601 56.571 57.345 -0.289 0.000 1.206 92 W CB 1.077 30.485 29.460 -0.086 0.000 1.413 92 W HN 0.277 nan 8.180 nan 0.000 0.542 93 F N 0.778 120.895 119.950 0.279 0.000 2.563 93 F HA 0.200 4.726 4.527 -0.001 0.000 0.316 93 F C 0.117 175.999 175.800 0.137 0.000 1.076 93 F CA -1.175 56.919 58.000 0.157 0.000 0.921 93 F CB 1.227 40.286 39.000 0.099 0.000 1.209 93 F HN 0.117 nan 8.300 nan 0.000 0.462 94 D N 2.087 122.651 120.400 0.274 0.000 2.344 94 D HA 0.116 4.755 4.640 -0.002 0.000 0.253 94 D C -0.126 176.274 176.300 0.167 0.000 1.255 94 D CA 0.156 54.262 54.000 0.177 0.000 0.894 94 D CB 0.612 41.487 40.800 0.126 0.000 1.067 94 D HN 0.547 nan 8.370 nan 0.000 0.492 95 K N 1.627 122.113 120.400 0.144 0.000 2.498 95 K HA 0.050 4.369 4.320 -0.002 0.000 0.207 95 K C 1.479 178.123 176.600 0.074 0.000 1.033 95 K CA -0.093 56.258 56.287 0.106 0.000 1.138 95 K CB 0.454 33.020 32.500 0.110 0.000 0.860 95 K HN 0.308 nan 8.250 nan 0.000 0.490 96 S N 0.560 116.301 115.700 0.069 0.000 2.481 96 S HA -0.129 4.340 4.470 -0.002 0.000 0.231 96 S C 1.879 176.504 174.600 0.041 0.000 0.996 96 S CA 0.632 58.863 58.200 0.051 0.000 0.942 96 S CB 0.035 63.264 63.200 0.048 0.000 0.768 96 S HN 0.275 nan 8.310 nan 0.000 0.520 97 K N 1.608 122.033 120.400 0.041 0.000 2.044 97 K HA -0.125 4.193 4.320 -0.002 0.000 0.210 97 K C 2.236 178.852 176.600 0.026 0.000 1.049 97 K CA 1.645 57.951 56.287 0.032 0.000 0.927 97 K CB -1.078 31.440 32.500 0.030 0.000 0.713 97 K HN 0.490 nan 8.250 nan 0.000 0.443 98 G N 0.454 109.270 108.800 0.027 0.000 2.459 98 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 98 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 98 G C 1.494 176.408 174.900 0.022 0.000 1.183 98 G CA 1.032 46.145 45.100 0.023 0.000 0.776 98 G HN 0.237 nan 8.290 nan 0.000 0.552 99 V N 0.443 120.373 119.914 0.025 0.000 2.453 99 V HA -0.082 4.037 4.120 -0.002 0.000 0.247 99 V C 2.775 178.882 176.094 0.022 0.000 1.048 99 V CA 2.018 64.333 62.300 0.024 0.000 1.049 99 V CB -0.310 31.530 31.823 0.027 0.000 0.672 99 V HN 0.327 nan 8.190 nan 0.000 0.457 100 K N -0.092 120.322 120.400 0.023 0.000 2.032 100 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 100 K C 2.156 178.767 176.600 0.018 0.000 1.048 100 K CA 1.804 58.104 56.287 0.021 0.000 0.927 100 K CB -0.160 32.353 32.500 0.022 0.000 0.712 100 K HN 0.549 nan 8.250 nan 0.000 0.441 101 E N 0.618 120.829 120.200 0.018 0.000 2.106 101 E HA -0.147 4.202 4.350 -0.002 0.000 0.192 101 E C 2.078 178.687 176.600 0.014 0.000 0.984 101 E CA 0.766 57.175 56.400 0.015 0.000 0.806 101 E CB -0.023 29.685 29.700 0.015 0.000 0.750 101 E HN 0.246 nan 8.360 nan 0.000 0.458 102 L N 0.696 121.929 121.223 0.016 0.000 2.093 102 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 102 L C 2.505 179.384 176.870 0.015 0.000 1.085 102 L CA 1.086 55.936 54.840 0.015 0.000 0.755 102 L CB -0.383 41.686 42.059 0.017 0.000 0.904 102 L HN 0.151 nan 8.230 nan 0.000 0.435 103 T N -1.350 113.213 114.554 0.015 0.000 2.770 103 T HA -0.157 4.192 4.350 -0.002 0.000 0.263 103 T C 1.929 176.636 174.700 0.011 0.000 1.039 103 T CA 1.883 63.991 62.100 0.014 0.000 1.142 103 T CB -0.365 68.512 68.868 0.015 0.000 0.868 103 T HN 0.528 nan 8.240 nan 0.000 0.435 104 T N 0.973 115.534 114.554 0.011 0.000 2.915 104 T HA 0.098 4.446 4.350 -0.002 0.000 0.269 104 T C 2.129 176.834 174.700 0.009 0.000 1.071 104 T CA 0.961 63.067 62.100 0.010 0.000 1.132 104 T CB -0.442 68.432 68.868 0.010 0.000 0.878 104 T HN 0.315 nan 8.240 nan 0.000 0.479 105 A N 0.899 123.725 122.820 0.009 0.000 2.167 105 A HA 0.535 4.854 4.320 -0.002 0.000 0.214 105 A C 2.181 179.770 177.584 0.008 0.000 1.151 105 A CA 0.840 52.882 52.037 0.009 0.000 0.735 105 A CB -1.104 17.901 19.000 0.009 0.000 0.802 105 A HN 1.392 nan 8.150 nan 0.000 0.467 106 G N -0.845 107.961 108.800 0.009 0.000 2.175 106 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.244 106 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.244 106 G C 0.873 175.779 174.900 0.010 0.000 0.982 106 G CA 0.686 45.791 45.100 0.008 0.000 0.641 106 G HN 0.511 nan 8.290 nan 0.000 0.527 107 K N -0.737 119.670 120.400 0.012 0.000 2.365 107 K HA 0.395 4.714 4.320 -0.002 0.000 0.197 107 K C 0.835 177.446 176.600 0.018 0.000 1.042 107 K CA 0.548 56.844 56.287 0.015 0.000 0.987 107 K CB 0.241 32.750 32.500 0.015 0.000 0.779 107 K HN 0.416 nan 8.250 nan 0.000 0.484 108 L N 1.120 122.354 121.223 0.018 0.000 2.409 108 L HA 0.400 4.738 4.340 -0.002 0.000 0.262 108 L C -2.515 174.365 176.870 0.016 0.000 0.992 108 L CA -2.300 52.553 54.840 0.021 0.000 0.817 108 L CB 2.506 44.579 42.059 0.023 0.000 1.350 108 L HN -0.130 nan 8.230 nan 0.000 0.411 109 P HA 0.082 nan 4.420 nan 0.000 0.278 109 P C -0.931 176.385 177.300 0.028 0.000 1.266 109 P CA -0.606 62.508 63.100 0.024 0.000 0.807 109 P CB 0.681 32.392 31.700 0.019 0.000 1.094 110 N N 1.092 119.821 118.700 0.048 0.000 2.357 110 N HA -0.039 4.700 4.740 -0.002 0.000 0.257 110 N C -1.424 174.104 175.510 0.029 0.000 1.250 110 N CA -0.762 52.327 53.050 0.065 0.000 0.862 110 N CB -0.098 38.469 38.487 0.134 0.000 1.066 110 N HN 0.161 nan 8.380 nan 0.000 0.468 111 P HA -0.077 nan 4.420 nan 0.000 0.218 111 P C 0.458 177.720 177.300 -0.062 0.000 1.148 111 P CA 1.413 64.504 63.100 -0.014 0.000 0.822 111 P CB 0.252 31.950 31.700 -0.002 0.000 0.784 112 R N -1.263 119.191 120.500 -0.076 0.000 2.359 112 R HA 0.326 4.665 4.340 -0.002 0.000 0.231 112 R C 1.898 177.869 176.300 -0.548 0.000 0.913 112 R CA 0.305 56.234 56.100 -0.284 0.000 1.075 112 R CB -0.254 29.897 30.300 -0.249 0.000 1.087 112 R HN 0.090 nan 8.270 nan 0.000 0.515 113 A N 1.703 124.396 122.820 -0.213 0.000 1.940 113 A HA -0.296 4.022 4.320 -0.002 0.000 0.221 113 A C 2.238 179.689 177.584 -0.221 0.000 1.190 113 A CA 2.422 54.389 52.037 -0.118 0.000 0.647 113 A CB -0.611 18.389 19.000 -0.002 0.000 0.821 113 A HN 0.445 nan 8.150 nan 0.000 0.457 114 S N -0.235 115.329 115.700 -0.226 0.000 2.419 114 S HA -0.182 4.287 4.470 -0.002 0.000 0.233 114 S C 1.532 175.988 174.600 -0.240 0.000 1.016 114 S CA 1.365 59.457 58.200 -0.179 0.000 0.974 114 S CB -0.532 62.587 63.200 -0.135 0.000 0.786 114 S HN 0.701 nan 8.310 nan 0.000 0.492 115 E N 0.187 120.113 120.200 -0.456 0.000 2.338 115 E HA -0.016 4.333 4.350 -0.002 0.000 0.197 115 E C 0.428 176.856 176.600 -0.287 0.000 1.007 115 E CA 0.801 56.929 56.400 -0.453 0.000 0.849 115 E CB -0.179 29.126 29.700 -0.658 0.000 0.774 115 E HN 0.703 nan 8.360 nan 0.000 0.506 116 F N 1.093 121.020 119.950 -0.038 0.000 2.664 116 F HA 0.234 4.760 4.527 -0.002 0.000 0.303 116 F C 0.467 176.219 175.800 -0.081 0.000 1.092 116 F CA -0.373 57.595 58.000 -0.054 0.000 1.305 116 F CB -0.007 38.966 39.000 -0.044 0.000 1.054 116 F HN -0.234 nan 8.300 nan 0.000 0.565 117 E N 0.760 120.981 120.200 0.036 0.000 2.259 117 E HA 0.532 4.881 4.350 -0.002 0.000 0.281 117 E C 0.612 177.191 176.600 -0.035 0.000 1.037 117 E CA -0.050 56.341 56.400 -0.014 0.000 0.854 117 E CB 1.025 30.706 29.700 -0.031 0.000 1.051 117 E HN 0.329 nan 8.360 nan 0.000 0.409 118 G N 3.170 111.928 108.800 -0.072 0.000 2.369 118 G HA2 0.024 3.982 3.960 -0.002 0.000 0.295 118 G HA3 0.024 3.982 3.960 -0.002 0.000 0.295 118 G C -2.709 172.109 174.900 -0.135 0.000 1.298 118 G CA -1.219 43.835 45.100 -0.077 0.000 0.940 118 G HN 0.408 nan 8.290 nan 0.000 0.536 119 P HA 0.462 nan 4.420 nan 0.000 0.270 119 P C -0.649 176.556 177.300 -0.159 0.000 1.223 119 P CA -0.110 62.914 63.100 -0.126 0.000 0.785 119 P CB 0.157 31.806 31.700 -0.085 0.000 0.923 120 Y N 1.219 121.412 120.300 -0.178 0.000 2.326 120 Y HA 0.103 4.651 4.550 -0.002 0.000 0.333 120 Y C -1.002 174.779 175.900 -0.198 0.000 1.240 120 Y CA -1.320 56.687 58.100 -0.155 0.000 1.365 120 Y CB -0.287 38.067 38.460 -0.177 0.000 1.289 120 Y HN 0.468 nan 8.280 nan 0.000 0.548 121 P HA -0.222 nan 4.420 nan 0.000 0.219 121 P C 0.884 178.226 177.300 0.070 0.000 1.146 121 P CA 1.636 64.784 63.100 0.080 0.000 0.808 121 P CB -0.150 31.622 31.700 0.120 0.000 0.779 122 Y N -0.946 119.418 120.300 0.107 0.000 2.516 122 Y HA 0.140 4.689 4.550 -0.002 0.000 0.291 122 Y C 0.785 176.723 175.900 0.062 0.000 1.131 122 Y CA -0.254 57.886 58.100 0.066 0.000 1.281 122 Y CB -1.329 37.151 38.460 0.032 0.000 1.013 122 Y HN -0.046 nan 8.280 nan 0.000 0.554 123 E N 0.000 119.880 120.200 -0.533 0.000 2.725 123 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 123 E CA 0.000 56.193 56.400 -0.345 0.000 0.976 123 E CB 0.000 29.473 29.700 -0.379 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440