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 1e08_1_D 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 0.000 176.021 176.094 -0.121 0.000 1.182 36 V CA 0.000 62.304 62.300 0.006 0.000 1.235 36 V CB 0.000 31.867 31.823 0.074 0.000 1.184 37 K N 0.385 120.572 120.400 -0.355 0.000 2.466 37 K HA 0.441 nan 4.320 nan 0.000 0.260 37 K C -2.128 174.178 176.600 -0.489 0.000 1.011 37 K CA -0.822 55.109 56.287 -0.593 0.000 0.871 37 K CB 2.812 34.675 32.500 -1.061 0.000 1.404 37 K HN 0.017 8.133 8.250 -0.223 0.000 0.450 38 Q N -0.784 118.826 119.800 -0.316 0.000 2.486 38 Q HA 0.408 nan 4.340 nan 0.000 0.274 38 Q C 1.078 177.036 176.000 -0.070 0.000 1.076 38 Q CA -1.462 54.277 55.803 -0.106 0.000 0.872 38 Q CB 2.022 30.725 28.738 -0.059 0.000 1.383 38 Q HN 0.341 8.598 8.270 -0.331 -0.185 0.478 39 I N -1.776 118.812 120.570 0.030 0.000 2.286 39 I HA -0.412 nan 4.170 nan 0.000 0.248 39 I C 1.249 177.391 176.117 0.041 0.000 1.115 39 I CA 3.624 64.967 61.300 0.072 0.000 1.392 39 I CB -0.366 37.691 38.000 0.095 0.000 1.065 39 I HN 0.323 8.563 8.210 0.049 0.000 0.418 40 K N 1.576 121.976 120.400 0.000 0.000 2.089 40 K HA -0.441 nan 4.320 nan 0.000 0.210 40 K C 1.750 178.344 176.600 -0.009 0.000 1.048 40 K CA 3.428 59.714 56.287 -0.003 0.000 0.926 40 K CB -0.942 31.534 32.500 -0.041 0.000 0.714 40 K HN -0.088 8.155 8.250 -0.011 0.000 0.448 41 D N -2.160 118.200 120.400 -0.067 0.000 2.149 41 D HA -0.133 nan 4.640 nan 0.000 0.201 41 D C 2.521 178.805 176.300 -0.025 0.000 0.972 41 D CA 3.292 57.229 54.000 -0.106 0.000 0.835 41 D CB -0.315 40.343 40.800 -0.236 0.000 0.966 41 D HN -0.105 8.177 8.370 -0.099 0.029 0.476 42 Y N 0.079 120.370 120.300 -0.015 0.000 2.395 42 Y HA -0.138 nan 4.550 nan 0.000 0.293 42 Y C 2.308 178.194 175.900 -0.025 0.000 1.123 42 Y CA 1.660 59.749 58.100 -0.018 0.000 1.227 42 Y CB -0.452 38.000 38.460 -0.014 0.000 1.012 42 Y HN -0.703 7.483 8.280 0.035 0.116 0.552 43 M N 0.534 120.215 119.600 0.135 0.000 2.065 43 M HA -0.528 nan 4.480 nan 0.000 0.259 43 M C 1.935 178.247 176.300 0.020 0.000 1.069 43 M CA 5.006 60.339 55.300 0.056 0.000 1.110 43 M CB -0.112 32.514 32.600 0.043 0.000 1.328 43 M HN 0.338 8.623 8.290 0.128 0.081 0.405 44 L N -1.036 120.200 121.223 0.023 0.000 2.046 44 L HA -0.504 nan 4.340 nan 0.000 0.208 44 L C 2.111 178.976 176.870 -0.007 0.000 1.077 44 L CA 3.210 58.048 54.840 -0.003 0.000 0.747 44 L CB -0.805 41.257 42.059 0.005 0.000 0.896 44 L HN 0.382 8.632 8.230 0.033 0.000 0.432 45 D N -1.344 119.083 120.400 0.044 0.000 2.144 45 D HA -0.262 nan 4.640 nan 0.000 0.199 45 D C 2.606 178.914 176.300 0.014 0.000 0.984 45 D CA 3.622 57.656 54.000 0.057 0.000 0.834 45 D CB -0.552 40.343 40.800 0.158 0.000 0.955 45 D HN 0.226 8.530 8.370 0.076 0.112 0.465 46 R N 0.605 121.109 120.500 0.005 0.000 2.073 46 R HA -0.254 nan 4.340 nan 0.000 0.234 46 R C 2.315 178.553 176.300 -0.102 0.000 1.134 46 R CA 3.375 59.453 56.100 -0.037 0.000 0.952 46 R CB -0.137 30.146 30.300 -0.028 0.000 0.850 46 R HN -0.170 8.020 8.270 0.042 0.105 0.433 47 I N -1.007 119.464 120.570 -0.165 0.000 2.315 47 I HA -0.564 nan 4.170 nan 0.000 0.248 47 I C 1.610 177.443 176.117 -0.473 0.000 1.117 47 I CA 4.044 65.114 61.300 -0.382 0.000 1.404 47 I CB -0.379 37.399 38.000 -0.370 0.000 1.071 47 I HN 0.146 8.289 8.210 -0.112 0.000 0.419 48 N N -0.358 118.216 118.700 -0.211 0.000 2.188 48 N HA -0.296 nan 4.740 nan 0.000 0.184 48 N C 2.498 177.997 175.510 -0.018 0.000 1.018 48 N CA 3.293 56.304 53.050 -0.066 0.000 0.858 48 N CB 0.157 38.641 38.487 -0.005 0.000 0.989 48 N HN 0.483 8.667 8.380 -0.142 0.111 0.426 49 G N 0.091 108.869 108.800 -0.037 0.000 2.421 49 G HA2 -0.326 nan 3.960 nan 0.000 0.216 49 G HA3 -0.326 nan 3.960 nan 0.000 0.216 49 G C 1.214 176.110 174.900 -0.005 0.000 1.171 49 G CA 2.188 47.279 45.100 -0.015 0.000 0.775 49 G HN 0.189 8.267 8.290 -0.050 0.182 0.543 50 V N 3.406 123.306 119.914 -0.024 0.000 2.287 50 V HA -0.391 nan 4.120 nan 0.000 0.248 50 V C 2.080 178.268 176.094 0.155 0.000 1.053 50 V CA 4.197 66.520 62.300 0.039 0.000 1.027 50 V CB -0.795 31.017 31.823 -0.018 0.000 0.646 50 V HN 0.261 8.297 8.190 -0.080 0.106 0.447 51 Y N -1.832 118.459 120.300 -0.015 0.000 2.314 51 Y HA -0.212 nan 4.550 nan 0.000 0.293 51 Y C 2.544 178.404 175.900 -0.068 0.000 1.129 51 Y CA 0.190 58.274 58.100 -0.028 0.000 1.201 51 Y CB -1.299 37.154 38.460 -0.012 0.000 0.999 51 Y HN 0.295 8.598 8.280 0.037 0.000 0.541 52 G N -1.913 106.941 108.800 0.090 0.000 2.404 52 G HA2 -0.336 nan 3.960 nan 0.000 0.215 52 G HA3 -0.336 nan 3.960 nan 0.000 0.215 52 G C 1.182 176.006 174.900 -0.126 0.000 1.174 52 G CA 1.127 46.218 45.100 -0.014 0.000 0.780 52 G HN -0.054 8.190 8.290 0.103 0.108 0.537 53 A N 1.673 124.396 122.820 -0.163 0.000 1.969 53 A HA -0.209 nan 4.320 nan 0.000 0.218 53 A C 2.245 179.285 177.584 -0.906 0.000 1.169 53 A CA 2.640 54.435 52.037 -0.403 0.000 0.635 53 A CB -0.451 18.437 19.000 -0.186 0.000 0.810 53 A HN 0.347 8.283 8.150 -0.066 0.174 0.445 54 D N -0.965 119.158 120.400 -0.461 0.000 2.182 54 D HA -0.278 nan 4.640 nan 0.000 0.201 54 D C 2.020 178.125 176.300 -0.324 0.000 0.986 54 D CA 3.223 57.032 54.000 -0.318 0.000 0.847 54 D CB -0.531 40.255 40.800 -0.025 0.000 0.942 54 D HN 0.094 8.355 8.370 -0.171 0.006 0.467 55 A N -2.544 120.110 122.820 -0.277 0.000 2.208 55 A HA -0.045 nan 4.320 nan 0.000 0.209 55 A C 0.655 178.122 177.584 -0.195 0.000 1.161 55 A CA 1.581 53.515 52.037 -0.171 0.000 0.782 55 A CB -0.249 18.682 19.000 -0.114 0.000 0.816 55 A HN -0.402 7.441 8.150 -0.263 0.149 0.477 56 K N -2.956 117.220 120.400 -0.374 0.000 2.358 56 K HA -0.009 nan 4.320 nan 0.000 0.197 56 K C -0.568 175.969 176.600 -0.104 0.000 1.025 56 K CA -0.228 55.903 56.287 -0.260 0.000 1.104 56 K CB 0.474 32.790 32.500 -0.307 0.000 0.855 56 K HN -0.348 7.317 8.250 -0.644 0.198 0.531 57 F N 1.218 121.169 119.950 0.002 0.000 2.334 57 F HA 0.370 nan 4.527 nan 0.000 0.367 57 F C -1.437 174.359 175.800 -0.007 0.000 1.115 57 F CA -3.541 54.458 58.000 -0.003 0.000 1.116 57 F CB -0.263 38.736 39.000 -0.002 0.000 1.230 57 F HN -0.601 7.371 8.300 -0.261 0.172 0.484 58 P HA -0.013 nan 4.420 nan 0.000 0.227 58 P C -0.600 176.736 177.300 0.059 0.000 1.161 58 P CA 0.910 64.055 63.100 0.076 0.000 0.788 58 P CB 0.158 31.891 31.700 0.054 0.000 0.822 59 V N 1.995 121.950 119.914 0.069 0.000 2.341 59 V HA -0.049 nan 4.120 nan 0.000 0.248 59 V C 0.264 176.397 176.094 0.064 0.000 1.107 59 V CA 0.525 62.851 62.300 0.044 0.000 1.069 59 V CB -1.812 30.023 31.823 0.020 0.000 1.177 59 V HN -0.105 8.082 8.190 0.104 0.064 0.492 60 R N 5.727 126.255 120.500 0.047 0.000 2.062 60 R HA -0.051 nan 4.340 nan 0.000 0.226 60 R C 0.195 176.517 176.300 0.036 0.000 1.125 60 R CA 0.434 56.562 56.100 0.047 0.000 0.966 60 R CB 0.236 30.547 30.300 0.018 0.000 0.861 60 R HN 0.032 8.294 8.270 0.033 0.028 0.433 61 A N -2.022 120.809 122.820 0.018 0.000 2.350 61 A HA 0.359 nan 4.320 nan 0.000 0.324 61 A C 0.564 178.149 177.584 0.002 0.000 1.118 61 A CA -1.417 50.624 52.037 0.008 0.000 0.783 61 A CB 1.893 20.893 19.000 0.000 0.000 1.236 61 A HN -0.322 7.837 8.150 0.015 0.000 0.457 62 S N 1.971 117.670 115.700 -0.002 0.000 2.419 62 S HA -0.351 nan 4.470 nan 0.000 0.233 62 S C 1.243 175.826 174.600 -0.027 0.000 1.016 62 S CA 2.931 61.123 58.200 -0.014 0.000 0.974 62 S CB -0.061 63.134 63.200 -0.008 0.000 0.786 62 S HN 0.694 9.005 8.310 0.002 0.000 0.492 63 Q N -0.273 119.517 119.800 -0.016 0.000 2.444 63 Q HA 0.009 nan 4.340 nan 0.000 0.206 63 Q C 0.464 176.451 176.000 -0.021 0.000 0.948 63 Q CA 1.880 57.673 55.803 -0.017 0.000 0.946 63 Q CB -1.010 27.727 28.738 -0.001 0.000 1.027 63 Q HN 0.246 8.479 8.270 -0.008 0.031 0.513 64 D N -0.202 120.186 120.400 -0.021 0.000 2.369 64 D HA 0.054 nan 4.640 nan 0.000 0.211 64 D C -1.064 175.216 176.300 -0.033 0.000 1.077 64 D CA 0.731 54.718 54.000 -0.020 0.000 0.842 64 D CB 0.467 41.261 40.800 -0.009 0.000 0.947 64 D HN -0.392 7.899 8.370 -0.018 0.068 0.509 65 N N 1.396 120.066 118.700 -0.050 0.000 2.405 65 N HA 0.080 nan 4.740 nan 0.000 0.260 65 N C 0.913 176.371 175.510 -0.087 0.000 1.152 65 N CA 0.599 53.608 53.050 -0.067 0.000 0.948 65 N CB 1.260 39.697 38.487 -0.083 0.000 1.111 65 N HN -0.615 7.564 8.380 -0.052 0.170 0.485 66 T N 6.763 121.276 114.554 -0.070 0.000 3.023 66 T HA -0.091 nan 4.350 nan 0.000 0.266 66 T C 1.792 176.443 174.700 -0.081 0.000 1.093 66 T CA 2.888 64.950 62.100 -0.063 0.000 1.129 66 T CB -0.336 68.507 68.868 -0.042 0.000 0.899 66 T HN 0.402 8.609 8.240 -0.054 0.000 0.491 67 Q N 0.939 120.682 119.800 -0.096 0.000 2.331 67 Q HA -0.090 nan 4.340 nan 0.000 0.203 67 Q C 2.154 178.062 176.000 -0.153 0.000 0.944 67 Q CA 2.935 58.676 55.803 -0.104 0.000 0.892 67 Q CB -0.148 28.532 28.738 -0.097 0.000 0.983 67 Q HN -0.128 8.283 8.270 -0.095 -0.198 0.482 68 V N 1.419 121.201 119.914 -0.220 0.000 2.307 68 V HA -0.441 nan 4.120 nan 0.000 0.245 68 V C 1.652 177.447 176.094 -0.498 0.000 1.045 68 V CA 4.944 66.992 62.300 -0.420 0.000 1.024 68 V CB -0.918 30.634 31.823 -0.452 0.000 0.651 68 V HN -0.260 7.895 8.190 -0.184 -0.075 0.449 69 K N -1.027 119.212 120.400 -0.269 0.000 2.057 69 K HA -0.364 nan 4.320 nan 0.000 0.206 69 K C 2.166 178.757 176.600 -0.015 0.000 1.050 69 K CA 3.562 59.787 56.287 -0.103 0.000 0.935 69 K CB -0.344 32.128 32.500 -0.047 0.000 0.715 69 K HN -0.658 7.463 8.250 -0.215 0.000 0.439 70 A N 0.062 122.858 122.820 -0.041 0.000 1.877 70 A HA -0.200 nan 4.320 nan 0.000 0.216 70 A C 1.944 179.548 177.584 0.034 0.000 1.186 70 A CA 3.240 55.273 52.037 -0.006 0.000 0.620 70 A CB -0.756 18.225 19.000 -0.032 0.000 0.822 70 A HN 0.235 8.230 8.150 -0.073 0.111 0.443 71 L N -3.141 118.088 121.223 0.011 0.000 2.042 71 L HA -0.278 nan 4.340 nan 0.000 0.210 71 L C 1.894 178.935 176.870 0.285 0.000 1.076 71 L CA 3.434 58.338 54.840 0.106 0.000 0.749 71 L CB -1.903 40.197 42.059 0.069 0.000 0.893 71 L HN 0.253 8.323 8.230 -0.067 0.120 0.432 72 Y N -0.889 119.437 120.300 0.043 0.000 2.200 72 Y HA -0.380 nan 4.550 nan 0.000 0.290 72 Y C 2.273 178.183 175.900 0.015 0.000 1.137 72 Y CA 1.787 59.894 58.100 0.012 0.000 1.163 72 Y CB -1.102 37.347 38.460 -0.018 0.000 0.988 72 Y HN 0.212 8.467 8.280 0.133 0.105 0.518 73 K N -0.149 120.365 120.400 0.191 0.000 1.991 73 K HA -0.195 nan 4.320 nan 0.000 0.208 73 K C 2.781 179.442 176.600 0.102 0.000 1.038 73 K CA 2.783 59.134 56.287 0.107 0.000 0.943 73 K CB 0.292 32.839 32.500 0.078 0.000 0.736 73 K HN -0.149 8.135 8.250 0.189 0.079 0.440 74 S N -0.148 115.619 115.700 0.111 0.000 2.667 74 S HA 0.025 nan 4.470 nan 0.000 0.251 74 S C -1.332 173.375 174.600 0.178 0.000 1.075 74 S CA 0.966 59.226 58.200 0.100 0.000 1.130 74 S CB -0.502 62.732 63.200 0.057 0.000 0.795 74 S HN 0.262 8.535 8.310 0.100 0.097 0.462 75 Y N 0.264 120.574 120.300 0.018 0.000 3.194 75 Y HA -0.061 nan 4.550 nan 0.000 0.205 75 Y C -1.447 174.459 175.900 0.010 0.000 1.058 75 Y CA 1.415 59.523 58.100 0.013 0.000 1.568 75 Y CB 1.133 39.603 38.460 0.017 0.000 1.421 75 Y HN -0.234 8.063 8.280 0.185 0.094 0.394 76 L N -1.709 119.526 121.223 0.020 0.000 2.071 76 L HA -0.077 nan 4.340 nan 0.000 0.201 76 L C 1.573 178.386 176.870 -0.095 0.000 1.076 76 L CA 1.960 56.703 54.840 -0.161 0.000 0.755 76 L CB 0.806 42.800 42.059 -0.109 0.000 0.915 76 L HN -0.208 8.142 8.230 0.201 0.000 0.445 77 E N -4.488 115.694 120.200 -0.030 0.000 3.426 77 E HA -0.329 nan 4.350 nan 0.000 0.291 77 E C -0.974 175.595 176.600 -0.051 0.000 0.898 77 E CA 1.531 57.919 56.400 -0.020 0.000 0.970 77 E CB -1.649 28.053 29.700 0.003 0.000 1.489 77 E HN 0.467 8.738 8.360 -0.023 0.075 0.461 78 K N -4.193 116.160 120.400 -0.078 0.000 2.803 78 K HA 0.489 nan 4.320 nan 0.000 0.229 78 K C -2.977 173.530 176.600 -0.155 0.000 1.084 78 K CA -2.809 53.420 56.287 -0.096 0.000 1.063 78 K CB 0.683 33.140 32.500 -0.071 0.000 1.254 78 K HN -0.470 7.649 8.250 -0.089 0.078 0.551 79 P HA -0.025 nan 4.420 nan 0.000 0.272 79 P C 0.167 177.273 177.300 -0.324 0.000 1.230 79 P CA -0.243 62.614 63.100 -0.404 0.000 0.788 79 P CB 0.353 31.588 31.700 -0.774 0.000 0.949 80 L N -5.318 115.676 121.223 -0.382 0.000 4.739 80 L HA -0.334 nan 4.340 nan 0.000 0.437 80 L C 0.138 177.045 176.870 0.061 0.000 1.117 80 L CA 0.774 55.465 54.840 -0.248 0.000 0.970 80 L CB -1.460 40.438 42.059 -0.269 0.000 1.965 80 L HN 0.576 8.576 8.230 -0.383 0.000 0.872 81 G N -3.163 105.627 108.800 -0.017 0.000 2.335 81 G HA2 0.307 nan 3.960 nan 0.000 0.314 81 G HA3 0.307 nan 3.960 nan 0.000 0.314 81 G C -1.684 173.187 174.900 -0.049 0.000 1.129 81 G CA -0.538 44.564 45.100 0.004 0.000 0.912 81 G HN -0.428 7.741 8.290 -0.083 0.071 0.443 82 H N 5.213 124.315 119.070 0.053 0.000 2.551 82 H HA -0.060 nan 4.556 nan 0.000 0.266 82 H C -0.098 175.225 175.328 -0.007 0.000 0.977 82 H CA 0.721 56.775 56.048 0.010 0.000 1.163 82 H CB 0.240 29.958 29.762 -0.073 0.000 1.381 82 H HN 0.471 8.787 8.280 0.060 0.000 0.581 83 K N -0.839 119.407 120.400 -0.256 0.000 1.965 83 K HA -0.224 nan 4.320 nan 0.000 0.220 83 K C 0.116 176.596 176.600 -0.201 0.000 1.046 83 K CA 2.479 58.666 56.287 -0.168 0.000 0.974 83 K CB 0.197 32.640 32.500 -0.095 0.000 0.738 83 K HN 0.200 8.277 8.250 -0.156 0.080 0.444 84 S N -3.414 112.179 115.700 -0.178 0.000 2.402 84 S HA -0.165 nan 4.470 nan 0.000 0.229 84 S C 0.816 175.318 174.600 -0.164 0.000 1.021 84 S CA 2.018 60.107 58.200 -0.185 0.000 0.974 84 S CB 0.046 63.136 63.200 -0.182 0.000 0.800 84 S HN -0.295 7.922 8.310 -0.154 0.000 0.484 85 H N 2.575 121.453 119.070 -0.320 0.000 3.513 85 H HA -0.260 nan 4.556 nan 0.000 0.253 85 H C -1.626 173.520 175.328 -0.304 0.000 1.514 85 H CA 1.121 56.979 56.048 -0.317 0.000 1.565 85 H CB -0.668 28.878 29.762 -0.361 0.000 1.776 85 H HN -0.584 7.601 8.280 -0.143 0.010 0.562 86 D N 4.713 125.123 120.400 0.017 0.000 1.903 86 D HA 0.031 nan 4.640 nan 0.000 0.387 86 D C 0.380 176.712 176.300 0.054 0.000 1.124 86 D CA 1.415 55.449 54.000 0.057 0.000 1.078 86 D CB 2.314 43.119 40.800 0.008 0.000 1.882 86 D HN 0.154 8.495 8.370 -0.000 0.029 0.529 87 L N 1.602 122.817 121.223 -0.014 0.000 2.821 87 L HA -0.003 nan 4.340 nan 0.000 0.239 87 L C -0.653 176.218 176.870 0.002 0.000 1.391 87 L CA 1.112 55.948 54.840 -0.007 0.000 1.231 87 L CB -1.302 40.684 42.059 -0.122 0.000 1.598 87 L HN -0.309 7.877 8.230 -0.073 0.000 0.428 88 L N -2.286 118.949 121.223 0.020 0.000 1.362 88 L HA 0.055 nan 4.340 nan 0.000 0.100 88 L C -1.497 175.303 176.870 -0.116 0.000 1.446 88 L CA 1.054 55.837 54.840 -0.095 0.000 1.142 88 L CB 1.794 43.725 42.059 -0.213 0.000 2.348 88 L HN 0.019 8.215 8.230 0.069 0.076 0.458 89 H N -2.583 116.668 119.070 0.301 0.000 2.856 89 H HA 0.194 nan 4.556 nan 0.000 0.355 89 H C -2.009 173.440 175.328 0.201 0.000 1.079 89 H CA -0.981 55.212 56.048 0.241 0.000 1.240 89 H CB 3.170 33.129 29.762 0.329 0.000 1.701 89 H HN -0.789 7.757 8.280 0.443 0.000 0.527 90 T N 2.300 117.000 114.554 0.243 0.000 2.883 90 T HA 0.396 nan 4.350 nan 0.000 0.284 90 T C -1.486 173.322 174.700 0.179 0.000 1.041 90 T CA -0.374 61.836 62.100 0.182 0.000 1.007 90 T CB 3.150 72.083 68.868 0.109 0.000 1.220 90 T HN 0.538 8.912 8.240 0.223 0.000 0.552 91 H N -2.743 116.400 119.070 0.122 0.000 2.914 91 H HA -0.014 nan 4.556 nan 0.000 0.226 91 H C -2.176 173.305 175.328 0.255 0.000 1.305 91 H CA -0.831 55.315 56.048 0.164 0.000 1.053 91 H CB 0.510 30.380 29.762 0.180 0.000 1.745 91 H HN 0.495 8.965 8.280 0.317 0.000 0.369 92 W N 1.085 122.448 121.300 0.104 0.000 2.864 92 W HA 0.299 nan 4.660 nan 0.000 0.343 92 W C -2.320 174.184 176.519 -0.025 0.000 1.109 92 W CA -0.422 56.892 57.345 -0.053 0.000 1.192 92 W CB 1.699 31.137 29.460 -0.037 0.000 1.426 92 W HN 0.135 8.528 8.180 0.355 0.000 0.529 93 F N 3.456 123.169 119.950 -0.394 0.000 2.877 93 F HA 0.165 nan 4.527 nan 0.000 0.319 93 F C -2.163 173.265 175.800 -0.619 0.000 1.174 93 F CA -1.301 56.463 58.000 -0.393 0.000 0.903 93 F CB 2.261 41.125 39.000 -0.228 0.000 1.357 93 F HN -0.471 7.475 8.300 -0.590 0.000 0.472 94 D N 0.698 120.539 120.400 -0.932 0.000 2.934 94 D HA 0.308 nan 4.640 nan 0.000 0.230 94 D C -2.343 173.431 176.300 -0.875 0.000 1.204 94 D CA -0.155 53.385 54.000 -0.767 0.000 0.873 94 D CB 3.293 43.743 40.800 -0.583 0.000 1.645 94 D HN 0.092 7.383 8.370 -1.797 0.000 0.502 95 K N 4.707 124.799 120.400 -0.514 0.000 3.394 95 K HA 0.228 nan 4.320 nan 0.000 0.175 95 K C -0.296 176.177 176.600 -0.212 0.000 1.047 95 K CA -0.064 56.003 56.287 -0.367 0.000 0.814 95 K CB 0.395 32.772 32.500 -0.205 0.000 0.803 95 K HN 0.133 8.150 8.250 -0.388 0.000 0.522 96 S N 3.422 118.994 115.700 -0.213 0.000 3.593 96 S HA -0.061 nan 4.470 nan 0.000 0.224 96 S C 0.082 174.624 174.600 -0.098 0.000 1.333 96 S CA 0.719 58.833 58.200 -0.143 0.000 1.164 96 S CB -1.573 61.534 63.200 -0.154 0.000 1.281 96 S HN 0.442 8.589 8.310 -0.271 0.000 0.457 97 K N 3.367 123.719 120.400 -0.079 0.000 2.076 97 K HA -0.173 nan 4.320 nan 0.000 0.204 97 K C 1.259 177.836 176.600 -0.039 0.000 1.051 97 K CA 3.128 59.384 56.287 -0.052 0.000 0.949 97 K CB -0.069 32.409 32.500 -0.036 0.000 0.726 97 K HN 0.371 8.453 8.250 -0.089 0.114 0.443 98 G N -0.300 108.479 108.800 -0.036 0.000 2.480 98 G HA2 -0.315 nan 3.960 nan 0.000 0.216 98 G HA3 -0.315 nan 3.960 nan 0.000 0.216 98 G C 1.750 176.634 174.900 -0.027 0.000 1.200 98 G CA 2.160 47.245 45.100 -0.026 0.000 0.782 98 G HN 0.411 8.675 8.290 -0.043 0.000 0.554 99 V N 4.427 124.320 119.914 -0.035 0.000 2.287 99 V HA -0.241 3.888 4.120 0.015 0.000 0.248 99 V C 2.358 178.430 176.094 -0.037 0.000 1.053 99 V CA 1.750 64.029 62.300 -0.036 0.000 1.027 99 V CB -0.013 31.783 31.823 -0.045 0.000 0.646 99 V HN 0.036 nan 8.190 nan 0.000 0.447 100 K N -2.435 117.940 120.400 -0.042 0.000 2.366 100 K HA -0.242 nan 4.320 nan 0.000 0.198 100 K C 2.637 179.220 176.600 -0.027 0.000 1.044 100 K CA 2.276 58.541 56.287 -0.037 0.000 0.973 100 K CB 0.047 32.522 32.500 -0.042 0.000 0.767 100 K HN -0.125 8.040 8.250 -0.050 0.055 0.475 101 E N 0.642 120.827 120.200 -0.025 0.000 2.057 101 E HA -0.152 nan 4.350 nan 0.000 0.190 101 E C 2.135 178.724 176.600 -0.017 0.000 0.969 101 E CA 2.740 59.129 56.400 -0.019 0.000 0.812 101 E CB 0.526 30.216 29.700 -0.017 0.000 0.777 101 E HN -0.122 8.197 8.360 -0.028 0.025 0.455 102 L N -2.915 118.297 121.223 -0.018 0.000 2.200 102 L HA 0.008 nan 4.340 nan 0.000 0.200 102 L C 2.318 179.179 176.870 -0.015 0.000 1.072 102 L CA 2.679 57.510 54.840 -0.016 0.000 0.787 102 L CB 0.635 42.684 42.059 -0.016 0.000 0.957 102 L HN 0.480 8.589 8.230 -0.020 0.109 0.459 103 T N -0.238 114.306 114.554 -0.017 0.000 3.055 103 T HA -0.034 nan 4.350 nan 0.000 0.265 103 T C 2.398 177.089 174.700 -0.015 0.000 1.111 103 T CA 3.650 65.741 62.100 -0.015 0.000 1.118 103 T CB -0.710 68.148 68.868 -0.018 0.000 0.909 103 T HN -0.211 8.018 8.240 -0.019 0.000 0.501 104 T N 2.887 117.432 114.554 -0.016 0.000 2.803 104 T HA -0.178 nan 4.350 nan 0.000 0.269 104 T C 0.607 175.300 174.700 -0.012 0.000 1.052 104 T CA 2.803 64.894 62.100 -0.015 0.000 1.136 104 T CB -0.818 68.040 68.868 -0.017 0.000 0.864 104 T HN 0.223 8.431 8.240 -0.018 0.021 0.467 105 A N -0.448 122.365 122.820 -0.011 0.000 2.535 105 A HA 0.336 nan 4.320 nan 0.000 0.273 105 A C -0.298 177.282 177.584 -0.007 0.000 1.267 105 A CA -0.696 51.336 52.037 -0.008 0.000 0.940 105 A CB 0.531 19.526 19.000 -0.008 0.000 1.101 105 A HN -0.352 7.630 8.150 -0.012 0.161 0.521 106 G N -0.847 107.949 108.800 -0.008 0.000 2.132 106 G HA2 -0.318 nan 3.960 nan 0.000 0.234 106 G HA3 -0.318 nan 3.960 nan 0.000 0.234 106 G C -0.686 174.211 174.900 -0.005 0.000 0.989 106 G CA 0.127 45.224 45.100 -0.005 0.000 0.676 106 G HN -0.114 7.962 8.290 -0.009 0.209 0.522 107 K N 0.211 120.607 120.400 -0.008 0.000 2.123 107 K HA 0.405 nan 4.320 nan 0.000 0.259 107 K C -0.503 176.092 176.600 -0.008 0.000 0.960 107 K CA -1.625 54.657 56.287 -0.008 0.000 0.872 107 K CB 1.244 33.737 32.500 -0.012 0.000 1.079 107 K HN -0.295 7.821 8.250 -0.009 0.129 0.440 108 L N -1.722 119.497 121.223 -0.007 0.000 4.560 108 L HA -0.270 nan 4.340 nan 0.000 0.415 108 L C -1.844 175.029 176.870 0.004 0.000 1.123 108 L CA 0.651 55.488 54.840 -0.005 0.000 0.991 108 L CB -2.094 39.958 42.059 -0.013 0.000 2.127 108 L HN 0.757 8.985 8.230 -0.004 0.000 0.765 109 P HA 0.053 nan 4.420 nan 0.000 0.275 109 P C -1.416 175.899 177.300 0.025 0.000 1.276 109 P CA -0.228 62.885 63.100 0.021 0.000 0.782 109 P CB 0.381 32.092 31.700 0.018 0.000 0.851 110 N N 5.930 124.653 118.700 0.039 0.000 2.458 110 N HA 0.084 nan 4.740 nan 0.000 0.270 110 N C 0.012 175.565 175.510 0.071 0.000 1.102 110 N CA -2.619 50.465 53.050 0.056 0.000 0.967 110 N CB 0.286 38.818 38.487 0.075 0.000 1.078 110 N HN -0.080 8.324 8.380 0.040 0.000 0.471 111 P HA -0.183 nan 4.420 nan 0.000 0.221 111 P C -0.422 176.916 177.300 0.062 0.000 1.145 111 P CA 1.352 64.481 63.100 0.049 0.000 0.795 111 P CB 0.321 32.044 31.700 0.039 0.000 0.775 112 R N -3.917 116.651 120.500 0.114 0.000 2.586 112 R HA 0.180 nan 4.340 nan 0.000 0.306 112 R C 1.196 177.587 176.300 0.151 0.000 1.079 112 R CA -1.364 54.808 56.100 0.120 0.000 1.083 112 R CB -0.996 29.436 30.300 0.219 0.000 1.306 112 R HN 0.077 8.771 8.270 0.143 -0.338 0.567 113 A N 1.126 124.021 122.820 0.125 0.000 1.917 113 A HA -0.290 nan 4.320 nan 0.000 0.219 113 A C 1.293 178.899 177.584 0.037 0.000 1.182 113 A CA 3.316 55.424 52.037 0.118 0.000 0.633 113 A CB -0.845 18.192 19.000 0.061 0.000 0.819 113 A HN -0.318 7.707 8.150 0.094 0.181 0.448 114 S N -2.391 113.291 115.700 -0.029 0.000 2.488 114 S HA -0.279 nan 4.470 nan 0.000 0.246 114 S C 1.095 175.598 174.600 -0.162 0.000 0.992 114 S CA 2.515 60.664 58.200 -0.084 0.000 0.963 114 S CB -0.329 62.830 63.200 -0.067 0.000 0.754 114 S HN 0.293 8.592 8.310 -0.015 0.002 0.519 115 E N -1.634 118.390 120.200 -0.293 0.000 2.490 115 E HA 0.061 nan 4.350 nan 0.000 0.209 115 E C -0.106 176.074 176.600 -0.700 0.000 0.971 115 E CA 0.721 56.781 56.400 -0.566 0.000 0.988 115 E CB 1.424 30.602 29.700 -0.869 0.000 1.029 115 E HN -0.226 7.802 8.360 -0.238 0.189 0.496 116 F N -1.658 118.300 119.950 0.013 0.000 2.775 116 F HA 0.166 nan 4.527 nan 0.000 0.313 116 F C -0.815 175.010 175.800 0.042 0.000 1.121 116 F CA -0.338 57.679 58.000 0.030 0.000 1.206 116 F CB 1.420 40.435 39.000 0.025 0.000 1.052 116 F HN -0.073 8.055 8.300 -0.074 0.127 0.524 117 E N -2.548 117.708 120.200 0.093 0.000 2.439 117 E HA 0.163 nan 4.350 nan 0.000 0.279 117 E C -1.598 174.941 176.600 -0.102 0.000 1.077 117 E CA -0.541 55.869 56.400 0.016 0.000 0.849 117 E CB 4.155 33.843 29.700 -0.019 0.000 1.408 117 E HN -0.910 7.364 8.360 -0.009 0.081 0.457 118 G N -1.395 107.232 108.800 -0.289 0.000 2.373 118 G HA2 -0.090 nan 3.960 nan 0.000 0.250 118 G HA3 -0.090 nan 3.960 nan 0.000 0.250 118 G C -2.137 172.608 174.900 -0.258 0.000 1.304 118 G CA -0.167 44.808 45.100 -0.209 0.000 0.948 118 G HN 0.268 8.220 8.290 -0.563 0.000 0.474 119 P HA -0.175 nan 4.420 nan 0.000 0.221 119 P C -0.010 177.372 177.300 0.137 0.000 1.160 119 P CA 1.943 65.057 63.100 0.024 0.000 0.933 119 P CB -0.240 31.497 31.700 0.062 0.000 0.793 120 Y N -3.254 117.107 120.300 0.101 0.000 2.932 120 Y HA -0.102 4.460 4.550 0.020 0.000 0.077 120 Y C -1.664 174.370 175.900 0.222 0.000 2.140 120 Y CA -1.655 56.565 58.100 0.201 0.000 1.062 120 Y CB -2.089 36.523 38.460 0.254 0.000 1.733 120 Y HN 0.197 nan 8.280 nan 0.000 0.313 121 P HA 0.123 nan 4.420 nan 0.000 0.230 121 P C -2.061 175.308 177.300 0.115 0.000 1.791 121 P CA 0.089 63.269 63.100 0.133 0.000 1.020 121 P CB -1.657 30.106 31.700 0.106 0.000 1.977 122 Y N -1.632 118.670 120.300 0.004 0.000 2.481 122 Y HA 0.235 nan 4.550 nan 0.000 0.247 122 Y C -0.681 175.212 175.900 -0.012 0.000 1.151 122 Y CA -0.936 57.141 58.100 -0.037 0.000 1.238 122 Y CB 0.809 39.221 38.460 -0.080 0.000 1.179 122 Y HN -0.442 7.771 8.280 -0.017 0.057 0.524 123 E N 0.000 119.919 120.200 -0.468 0.000 2.725 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E CA 0.000 56.166 56.400 -0.389 0.000 0.976 123 E CB 0.000 29.396 29.700 -0.507 0.000 0.812 123 E HN 0.000 8.156 8.360 -0.244 0.058 0.440