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 3fbl_1_A DATA FIRST_RESID 51 DATA SEQUENCE YHKLRLAIKE ICKTDGIPNI KWGMYIAFGE KLLKSYLKMK AGSASSDMIA DATA SEQUENCE EYINNAISAF SSRTGISQET AQKIADFITS NY 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 51 Y HA 0.000 nan 4.550 nan 0.000 0.201 51 Y C 0.000 175.840 175.900 -0.100 0.000 1.272 51 Y CA 0.000 58.018 58.100 -0.136 0.000 1.940 51 Y CB 0.000 38.392 38.460 -0.113 0.000 1.050 52 H N -0.079 119.104 119.070 0.188 0.000 2.353 52 H HA -0.060 4.498 4.556 0.005 0.000 0.300 52 H C 1.501 176.901 175.328 0.119 0.000 1.090 52 H CA 1.927 58.047 56.048 0.121 0.000 1.327 52 H CB 0.472 30.288 29.762 0.090 0.000 1.383 52 H HN 0.421 nan 8.280 nan 0.000 0.508 53 K N 0.189 120.751 120.400 0.269 0.000 2.057 53 K HA -0.103 4.219 4.320 0.004 0.000 0.206 53 K C 2.265 178.977 176.600 0.186 0.000 1.050 53 K CA 0.675 57.090 56.287 0.215 0.000 0.935 53 K CB -0.171 32.469 32.500 0.233 0.000 0.715 53 K HN -0.005 nan 8.250 nan 0.000 0.439 54 L N 1.873 123.227 121.223 0.217 0.000 2.012 54 L HA -0.198 4.145 4.340 0.004 0.000 0.210 54 L C 2.141 179.004 176.870 -0.011 0.000 1.073 54 L CA 1.668 56.574 54.840 0.110 0.000 0.748 54 L CB -0.314 41.757 42.059 0.021 0.000 0.891 54 L HN 0.038 nan 8.230 nan 0.000 0.431 55 R N -0.763 119.766 120.500 0.048 0.000 2.103 55 R HA -0.188 4.154 4.340 0.004 0.000 0.242 55 R C 2.288 178.580 176.300 -0.013 0.000 1.142 55 R CA 1.918 58.036 56.100 0.030 0.000 0.960 55 R CB -0.711 29.638 30.300 0.082 0.000 0.858 55 R HN 0.402 nan 8.270 nan 0.000 0.439 56 L N 0.071 121.299 121.223 0.008 0.000 2.017 56 L HA -0.176 4.167 4.340 0.004 0.000 0.208 56 L C 2.737 179.528 176.870 -0.131 0.000 1.073 56 L CA 1.335 56.159 54.840 -0.026 0.000 0.745 56 L CB -0.623 41.449 42.059 0.022 0.000 0.894 56 L HN 0.266 nan 8.230 nan 0.000 0.432 57 A N 0.190 122.885 122.820 -0.208 0.000 1.933 57 A HA -0.168 4.155 4.320 0.004 0.000 0.218 57 A C 2.206 179.502 177.584 -0.480 0.000 1.175 57 A CA 1.469 53.232 52.037 -0.456 0.000 0.628 57 A CB -0.652 17.764 19.000 -0.973 0.000 0.814 57 A HN 0.366 nan 8.150 nan 0.000 0.444 58 I N -0.504 119.844 120.570 -0.371 0.000 2.226 58 I HA -0.270 3.902 4.170 0.004 0.000 0.245 58 I C 2.419 178.312 176.117 -0.373 0.000 1.100 58 I CA 1.480 62.600 61.300 -0.300 0.000 1.374 58 I CB -0.268 37.643 38.000 -0.147 0.000 1.057 58 I HN 0.287 nan 8.210 nan 0.000 0.413 59 K N 0.430 120.614 120.400 -0.359 0.000 2.097 59 K HA -0.181 4.141 4.320 0.004 0.000 0.206 59 K C 2.033 178.277 176.600 -0.593 0.000 1.049 59 K CA 1.146 57.086 56.287 -0.578 0.000 0.933 59 K CB -0.096 32.220 32.500 -0.306 0.000 0.717 59 K HN 0.251 nan 8.250 nan 0.000 0.442 60 E N 0.878 120.862 120.200 -0.361 0.000 2.106 60 E HA -0.120 4.233 4.350 0.004 0.000 0.192 60 E C 2.059 178.488 176.600 -0.285 0.000 0.984 60 E CA 0.874 57.112 56.400 -0.270 0.000 0.806 60 E CB -0.190 29.402 29.700 -0.179 0.000 0.750 60 E HN 0.340 nan 8.360 nan 0.000 0.458 61 I N 0.482 120.860 120.570 -0.320 0.000 2.179 61 I HA -0.313 3.859 4.170 0.004 0.000 0.242 61 I C 2.461 178.364 176.117 -0.356 0.000 1.088 61 I CA 0.805 61.937 61.300 -0.279 0.000 1.357 61 I CB -0.246 37.603 38.000 -0.252 0.000 1.051 61 I HN 0.106 nan 8.210 nan 0.000 0.409 62 C N 0.823 119.790 119.300 -0.555 0.000 2.413 62 C HA -0.181 4.281 4.460 0.004 0.000 0.276 62 C C 2.743 177.474 174.990 -0.433 0.000 1.248 62 C CA 0.967 59.562 59.018 -0.705 0.000 1.742 62 C CB -1.002 25.898 27.740 -1.400 0.000 2.017 62 C HN 0.436 nan 8.230 nan 0.000 0.481 63 K N 0.173 120.322 120.400 -0.417 0.000 2.026 63 K HA -0.146 4.176 4.320 0.004 0.000 0.208 63 K C 1.976 178.539 176.600 -0.061 0.000 1.048 63 K CA 1.910 58.137 56.287 -0.099 0.000 0.929 63 K CB -0.526 31.936 32.500 -0.064 0.000 0.713 63 K HN 0.463 nan 8.250 nan 0.000 0.439 64 T N 1.415 115.904 114.554 -0.108 0.000 2.788 64 T HA -0.116 4.236 4.350 0.004 0.000 0.268 64 T C 0.991 175.654 174.700 -0.061 0.000 1.044 64 T CA 1.581 63.639 62.100 -0.070 0.000 1.139 64 T CB -0.201 68.621 68.868 -0.076 0.000 0.867 64 T HN 0.163 nan 8.240 nan 0.000 0.454 65 D N 0.254 120.596 120.400 -0.096 0.000 2.340 65 D HA 0.238 4.880 4.640 0.004 0.000 0.220 65 D C 1.391 177.668 176.300 -0.038 0.000 1.039 65 D CA 0.333 54.286 54.000 -0.079 0.000 0.866 65 D CB -0.442 40.281 40.800 -0.129 0.000 0.913 65 D HN 0.434 nan 8.370 nan 0.000 0.523 66 G N 1.331 110.129 108.800 -0.004 0.000 2.305 66 G HA2 -0.276 3.687 3.960 0.004 0.000 0.287 66 G HA3 -0.276 3.687 3.960 0.004 0.000 0.287 66 G C 0.258 175.211 174.900 0.089 0.000 1.036 66 G CA -0.312 44.820 45.100 0.053 0.000 0.887 66 G HN 0.257 nan 8.290 nan 0.000 0.505 67 I N 0.577 121.213 120.570 0.109 0.000 2.618 67 I HA 0.139 4.312 4.170 0.004 0.000 0.284 67 I C -1.458 174.872 176.117 0.355 0.000 1.146 67 I CA -2.336 59.078 61.300 0.190 0.000 1.425 67 I CB 0.060 38.097 38.000 0.061 0.000 1.383 67 I HN -0.058 nan 8.210 nan 0.000 0.562 68 P HA 0.011 nan 4.420 nan 0.000 0.265 68 P C 0.544 177.844 177.300 -0.001 0.000 1.193 68 P CA 0.039 63.195 63.100 0.093 0.000 0.765 68 P CB 0.315 32.055 31.700 0.067 0.000 0.823 69 N N 3.772 122.281 118.700 -0.319 0.000 2.381 69 N HA -0.163 4.579 4.740 0.004 0.000 0.182 69 N C 1.263 176.487 175.510 -0.476 0.000 1.025 69 N CA 1.124 53.607 53.050 -0.945 0.000 0.888 69 N CB -1.115 36.707 38.487 -1.108 0.000 0.965 69 N HN 0.544 nan 8.380 nan 0.000 0.438 70 I N -4.020 116.441 120.570 -0.182 0.000 3.176 70 I HA 0.108 4.280 4.170 0.004 0.000 0.275 70 I C 0.786 176.938 176.117 0.058 0.000 1.298 70 I CA 0.832 62.097 61.300 -0.058 0.000 1.445 70 I CB -0.035 37.945 38.000 -0.034 0.000 1.075 70 I HN -0.084 nan 8.210 nan 0.000 0.482 71 K N 0.121 120.604 120.400 0.139 0.000 2.354 71 K HA 0.064 4.386 4.320 0.004 0.000 0.194 71 K C 1.350 178.268 176.600 0.529 0.000 1.038 71 K CA 0.207 56.672 56.287 0.297 0.000 1.052 71 K CB -0.181 32.525 32.500 0.344 0.000 0.861 71 K HN 0.414 nan 8.250 nan 0.000 0.535 72 W N 1.749 123.181 121.300 0.220 0.000 2.338 72 W HA -0.065 4.596 4.660 0.002 0.000 0.304 72 W C 2.198 178.854 176.519 0.229 0.000 1.212 72 W CA 1.389 58.875 57.345 0.236 0.000 1.264 72 W CB -1.414 28.116 29.460 0.116 0.000 1.142 72 W HN 0.214 nan 8.180 nan 0.000 0.512 73 G N -0.030 109.000 108.800 0.384 0.000 2.469 73 G HA2 -0.305 3.658 3.960 0.004 0.000 0.220 73 G HA3 -0.305 3.658 3.960 0.004 0.000 0.220 73 G C 1.608 176.637 174.900 0.214 0.000 1.136 73 G CA 1.357 46.603 45.100 0.243 0.000 0.759 73 G HN 0.175 nan 8.290 nan 0.000 0.562 74 M N -0.973 118.767 119.600 0.233 0.000 2.132 74 M HA 0.003 4.485 4.480 0.004 0.000 0.263 74 M C 2.408 178.806 176.300 0.162 0.000 1.065 74 M CA 1.198 56.611 55.300 0.188 0.000 1.122 74 M CB -0.250 32.460 32.600 0.182 0.000 1.365 74 M HN 0.328 nan 8.290 nan 0.000 0.411 75 Y N 0.158 120.646 120.300 0.314 0.000 2.242 75 Y HA -0.156 4.399 4.550 0.009 0.000 0.291 75 Y C 2.117 178.088 175.900 0.119 0.000 1.137 75 Y CA 1.288 59.538 58.100 0.250 0.000 1.181 75 Y CB -0.486 38.106 38.460 0.219 0.000 0.989 75 Y HN 0.152 nan 8.280 nan 0.000 0.527 76 I N -0.476 120.244 120.570 0.249 0.000 2.179 76 I HA -0.355 3.817 4.170 0.004 0.000 0.242 76 I C 2.606 178.763 176.117 0.066 0.000 1.088 76 I CA 1.288 62.666 61.300 0.131 0.000 1.357 76 I CB -0.650 37.428 38.000 0.131 0.000 1.051 76 I HN 0.194 nan 8.210 nan 0.000 0.409 77 A N 0.674 123.530 122.820 0.060 0.000 1.908 77 A HA -0.282 4.041 4.320 0.004 0.000 0.218 77 A C 2.263 179.812 177.584 -0.058 0.000 1.181 77 A CA 1.747 53.789 52.037 0.009 0.000 0.627 77 A CB -1.089 17.924 19.000 0.022 0.000 0.818 77 A HN 0.493 nan 8.150 nan 0.000 0.445 78 F N 1.217 120.977 119.950 -0.317 0.000 2.095 78 F HA -0.067 4.460 4.527 0.000 0.000 0.298 78 F C 2.243 177.883 175.800 -0.265 0.000 1.104 78 F CA 1.772 59.465 58.000 -0.512 0.000 1.232 78 F CB -0.785 37.425 39.000 -1.316 0.000 0.987 78 F HN 0.174 nan 8.300 nan 0.000 0.475 79 G N -0.391 108.232 108.800 -0.295 0.000 2.402 79 G HA2 -0.209 3.754 3.960 0.004 0.000 0.216 79 G HA3 -0.209 3.754 3.960 0.004 0.000 0.216 79 G C 1.527 176.273 174.900 -0.258 0.000 1.162 79 G CA 0.786 45.691 45.100 -0.325 0.000 0.777 79 G HN 0.474 nan 8.290 nan 0.000 0.539 80 E N 0.083 120.221 120.200 -0.103 0.000 2.077 80 E HA -0.117 4.236 4.350 0.004 0.000 0.193 80 E C 2.352 178.979 176.600 0.045 0.000 0.989 80 E CA 1.020 57.458 56.400 0.063 0.000 0.800 80 E CB -0.096 29.673 29.700 0.114 0.000 0.746 80 E HN 0.443 nan 8.360 nan 0.000 0.452 81 K N 0.879 121.240 120.400 -0.066 0.000 2.057 81 K HA -0.187 4.136 4.320 0.004 0.000 0.207 81 K C 2.243 178.789 176.600 -0.090 0.000 1.049 81 K CA 0.881 57.133 56.287 -0.057 0.000 0.931 81 K CB -0.081 32.375 32.500 -0.074 0.000 0.714 81 K HN 0.034 nan 8.250 nan 0.000 0.440 82 L N 1.508 122.577 121.223 -0.258 0.000 2.056 82 L HA -0.126 4.217 4.340 0.004 0.000 0.207 82 L C 2.170 178.945 176.870 -0.159 0.000 1.078 82 L CA 1.268 55.964 54.840 -0.240 0.000 0.749 82 L CB -0.673 41.061 42.059 -0.540 0.000 0.901 82 L HN 0.280 nan 8.230 nan 0.000 0.433 83 L N -0.015 121.056 121.223 -0.253 0.000 2.012 83 L HA -0.251 4.091 4.340 0.004 0.000 0.210 83 L C 2.584 179.349 176.870 -0.175 0.000 1.073 83 L CA 2.207 56.843 54.840 -0.340 0.000 0.748 83 L CB -0.894 40.707 42.059 -0.764 0.000 0.891 83 L HN 0.376 nan 8.230 nan 0.000 0.431 84 K N -1.103 119.282 120.400 -0.025 0.000 2.063 84 K HA -0.164 4.158 4.320 0.004 0.000 0.208 84 K C 2.015 178.610 176.600 -0.009 0.000 1.048 84 K CA 1.784 58.127 56.287 0.094 0.000 0.928 84 K CB -0.119 32.484 32.500 0.172 0.000 0.713 84 K HN 0.437 nan 8.250 nan 0.000 0.442 85 S N -0.085 115.591 115.700 -0.041 0.000 2.368 85 S HA -0.155 4.318 4.470 0.004 0.000 0.224 85 S C 1.591 176.063 174.600 -0.213 0.000 1.029 85 S CA 1.124 59.227 58.200 -0.161 0.000 0.988 85 S CB -0.480 62.602 63.200 -0.197 0.000 0.838 85 S HN 0.450 nan 8.310 nan 0.000 0.462 86 Y N 2.424 122.583 120.300 -0.234 0.000 2.128 86 Y HA -0.119 4.432 4.550 0.003 0.000 0.284 86 Y C 1.856 177.665 175.900 -0.151 0.000 1.154 86 Y CA 1.337 59.321 58.100 -0.193 0.000 1.149 86 Y CB -0.461 37.908 38.460 -0.152 0.000 0.976 86 Y HN 0.131 nan 8.280 nan 0.000 0.505 87 L N 0.346 121.473 121.223 -0.162 0.000 2.093 87 L HA -0.216 4.126 4.340 0.004 0.000 0.208 87 L C 2.650 179.400 176.870 -0.200 0.000 1.085 87 L CA 1.828 56.546 54.840 -0.204 0.000 0.755 87 L CB -0.587 41.440 42.059 -0.053 0.000 0.904 87 L HN 0.192 nan 8.230 nan 0.000 0.435 88 K N 0.284 120.590 120.400 -0.158 0.000 2.032 88 K HA -0.209 4.114 4.320 0.004 0.000 0.209 88 K C 2.201 178.691 176.600 -0.184 0.000 1.048 88 K CA 1.550 57.752 56.287 -0.142 0.000 0.927 88 K CB -0.050 32.378 32.500 -0.120 0.000 0.712 88 K HN 0.180 nan 8.250 nan 0.000 0.441 89 M N 0.611 120.059 119.600 -0.253 0.000 2.086 89 M HA -0.174 4.308 4.480 0.004 0.000 0.261 89 M C 2.046 178.199 176.300 -0.245 0.000 1.067 89 M CA 1.429 56.581 55.300 -0.247 0.000 1.116 89 M CB -0.114 32.315 32.600 -0.285 0.000 1.348 89 M HN 0.015 nan 8.290 nan 0.000 0.407 90 K N 0.485 120.668 120.400 -0.361 0.000 2.020 90 K HA -0.131 4.192 4.320 0.004 0.000 0.212 90 K C 2.027 178.513 176.600 -0.190 0.000 1.050 90 K CA 1.872 57.968 56.287 -0.318 0.000 0.929 90 K CB -1.026 31.201 32.500 -0.456 0.000 0.714 90 K HN 0.360 nan 8.250 nan 0.000 0.443 91 A N 0.862 123.580 122.820 -0.169 0.000 1.940 91 A HA -0.088 4.235 4.320 0.004 0.000 0.219 91 A C 2.219 179.750 177.584 -0.088 0.000 1.176 91 A CA 2.002 53.975 52.037 -0.106 0.000 0.631 91 A CB -0.833 18.116 19.000 -0.085 0.000 0.814 91 A HN 0.407 nan 8.150 nan 0.000 0.446 92 G N -1.676 107.065 108.800 -0.098 0.000 3.314 92 G HA2 0.332 4.295 3.960 0.004 0.000 0.238 92 G HA3 0.332 4.295 3.960 0.004 0.000 0.238 92 G C 0.492 175.350 174.900 -0.070 0.000 1.184 92 G CA 0.714 45.769 45.100 -0.076 0.000 0.806 92 G HN 0.582 nan 8.290 nan 0.000 0.536 93 S N -0.994 114.659 115.700 -0.079 0.000 3.614 93 S HA -0.186 4.287 4.470 0.004 0.000 0.360 93 S C 1.157 175.722 174.600 -0.058 0.000 1.023 93 S CA 0.161 58.322 58.200 -0.065 0.000 1.114 93 S CB -1.735 61.438 63.200 -0.046 0.000 0.907 93 S HN 1.345 nan 8.310 nan 0.000 0.470 94 A N 1.733 124.507 122.820 -0.075 0.000 2.520 94 A HA 0.502 4.824 4.320 0.004 0.000 0.235 94 A C 0.976 178.537 177.584 -0.040 0.000 1.065 94 A CA 0.398 52.400 52.037 -0.059 0.000 0.764 94 A CB 0.188 19.140 19.000 -0.081 0.000 1.002 94 A HN 1.350 nan 8.150 nan 0.000 0.502 95 S N 1.499 117.188 115.700 -0.017 0.000 2.584 95 S HA 0.167 4.639 4.470 0.004 0.000 0.270 95 S C 1.356 175.961 174.600 0.007 0.000 1.346 95 S CA 0.180 58.377 58.200 -0.004 0.000 1.018 95 S CB 1.077 64.280 63.200 0.005 0.000 0.899 95 S HN 1.213 nan 8.310 nan 0.000 0.542 96 S N 0.978 116.687 115.700 0.015 0.000 2.374 96 S HA -0.196 4.276 4.470 0.004 0.000 0.227 96 S C 1.325 175.951 174.600 0.043 0.000 1.037 96 S CA 1.951 60.170 58.200 0.032 0.000 1.024 96 S CB -1.000 62.217 63.200 0.029 0.000 0.861 96 S HN 0.794 nan 8.310 nan 0.000 0.456 97 D N 0.761 121.182 120.400 0.036 0.000 2.117 97 D HA -0.114 4.529 4.640 0.004 0.000 0.197 97 D C 1.919 178.253 176.300 0.056 0.000 0.987 97 D CA 1.248 55.274 54.000 0.042 0.000 0.829 97 D CB -0.463 40.356 40.800 0.032 0.000 0.961 97 D HN 0.479 nan 8.370 nan 0.000 0.460 98 M N 0.125 119.755 119.600 0.050 0.000 2.117 98 M HA -0.150 4.332 4.480 0.004 0.000 0.262 98 M C 2.028 178.387 176.300 0.099 0.000 1.065 98 M CA 1.335 56.675 55.300 0.065 0.000 1.114 98 M CB 0.006 32.628 32.600 0.037 0.000 1.361 98 M HN -0.059 nan 8.290 nan 0.000 0.408 99 I N 0.228 120.845 120.570 0.078 0.000 2.179 99 I HA -0.245 3.927 4.170 0.004 0.000 0.242 99 I C 2.672 178.887 176.117 0.163 0.000 1.088 99 I CA 1.221 62.590 61.300 0.115 0.000 1.357 99 I CB -0.760 37.301 38.000 0.102 0.000 1.051 99 I HN 0.371 nan 8.210 nan 0.000 0.409 100 A N 0.461 123.355 122.820 0.122 0.000 1.883 100 A HA -0.304 4.018 4.320 0.004 0.000 0.217 100 A C 2.315 179.968 177.584 0.116 0.000 1.186 100 A CA 2.206 54.309 52.037 0.111 0.000 0.624 100 A CB -0.778 18.269 19.000 0.079 0.000 0.822 100 A HN 0.529 nan 8.150 nan 0.000 0.444 101 E N -1.765 118.502 120.200 0.111 0.000 2.085 101 E HA -0.259 4.094 4.350 0.004 0.000 0.194 101 E C 1.855 178.525 176.600 0.118 0.000 0.994 101 E CA 1.588 58.046 56.400 0.098 0.000 0.801 101 E CB -0.342 29.409 29.700 0.085 0.000 0.743 101 E HN 0.726 nan 8.360 nan 0.000 0.453 102 Y N 0.737 121.067 120.300 0.050 0.000 2.163 102 Y HA -0.164 4.390 4.550 0.007 0.000 0.288 102 Y C 2.047 177.985 175.900 0.064 0.000 1.136 102 Y CA 1.869 60.000 58.100 0.051 0.000 1.147 102 Y CB -0.060 38.427 38.460 0.045 0.000 0.987 102 Y HN 0.039 nan 8.280 nan 0.000 0.509 103 I N 0.258 120.998 120.570 0.284 0.000 2.179 103 I HA -0.371 3.801 4.170 0.004 0.000 0.242 103 I C 1.884 178.083 176.117 0.137 0.000 1.088 103 I CA 1.470 62.892 61.300 0.204 0.000 1.357 103 I CB -0.503 37.599 38.000 0.170 0.000 1.051 103 I HN 0.307 nan 8.210 nan 0.000 0.409 104 N N 1.026 119.790 118.700 0.106 0.000 2.166 104 N HA -0.170 4.573 4.740 0.004 0.000 0.186 104 N C 1.525 177.067 175.510 0.053 0.000 1.019 104 N CA 1.421 54.520 53.050 0.081 0.000 0.856 104 N CB -0.683 37.843 38.487 0.064 0.000 0.993 104 N HN 0.450 nan 8.380 nan 0.000 0.426 105 N N 0.416 119.119 118.700 0.005 0.000 2.166 105 N HA -0.051 4.691 4.740 0.004 0.000 0.186 105 N C 1.703 177.198 175.510 -0.026 0.000 1.019 105 N CA 1.081 54.105 53.050 -0.043 0.000 0.856 105 N CB -0.026 38.386 38.487 -0.126 0.000 0.993 105 N HN 0.218 nan 8.380 nan 0.000 0.426 106 A N 0.989 123.796 122.820 -0.022 0.000 1.873 106 A HA -0.075 4.247 4.320 0.004 0.000 0.215 106 A C 2.093 179.877 177.584 0.333 0.000 1.186 106 A CA 0.976 53.083 52.037 0.117 0.000 0.616 106 A CB -0.584 18.479 19.000 0.106 0.000 0.823 106 A HN 0.190 nan 8.150 nan 0.000 0.442 107 I N -0.148 120.603 120.570 0.302 0.000 2.226 107 I HA -0.218 3.954 4.170 0.004 0.000 0.245 107 I C 2.659 178.834 176.117 0.097 0.000 1.100 107 I CA 1.372 62.810 61.300 0.231 0.000 1.374 107 I CB -0.269 37.854 38.000 0.205 0.000 1.057 107 I HN 0.224 nan 8.210 nan 0.000 0.413 108 S N 0.829 116.573 115.700 0.072 0.000 2.356 108 S HA -0.170 4.302 4.470 0.004 0.000 0.223 108 S C 2.281 176.891 174.600 0.016 0.000 1.032 108 S CA 1.396 59.611 58.200 0.026 0.000 1.005 108 S CB -0.408 62.803 63.200 0.017 0.000 0.867 108 S HN 0.544 nan 8.310 nan 0.000 0.449 109 A N 1.076 123.923 122.820 0.045 0.000 1.877 109 A HA -0.061 4.262 4.320 0.004 0.000 0.216 109 A C 1.926 179.552 177.584 0.069 0.000 1.186 109 A CA 1.425 53.490 52.037 0.047 0.000 0.620 109 A CB -0.853 18.180 19.000 0.056 0.000 0.822 109 A HN 0.469 nan 8.150 nan 0.000 0.443 110 F N 1.578 121.465 119.950 -0.105 0.000 2.102 110 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 110 F C 2.382 178.031 175.800 -0.251 0.000 1.105 110 F CA 1.718 59.578 58.000 -0.232 0.000 1.239 110 F CB -0.572 38.106 39.000 -0.537 0.000 0.991 110 F HN 0.182 nan 8.300 nan 0.000 0.474 111 S N -0.413 115.109 115.700 -0.297 0.000 2.507 111 S HA -0.124 4.348 4.470 0.004 0.000 0.235 111 S C 2.072 176.535 174.600 -0.228 0.000 0.988 111 S CA 0.944 58.944 58.200 -0.333 0.000 0.944 111 S CB -0.679 62.417 63.200 -0.174 0.000 0.762 111 S HN 0.580 nan 8.310 nan 0.000 0.526 112 S N 1.189 116.795 115.700 -0.157 0.000 2.522 112 S HA 0.105 4.577 4.470 0.004 0.000 0.227 112 S C 0.624 175.150 174.600 -0.122 0.000 0.986 112 S CA -0.253 57.883 58.200 -0.106 0.000 0.929 112 S CB -0.094 63.071 63.200 -0.059 0.000 0.769 112 S HN 0.350 nan 8.310 nan 0.000 0.529 113 R N 1.813 122.202 120.500 -0.184 0.000 2.490 113 R HA 0.316 4.658 4.340 0.004 0.000 0.280 113 R C -0.298 175.894 176.300 -0.179 0.000 1.077 113 R CA -0.040 55.956 56.100 -0.174 0.000 1.065 113 R CB 0.264 30.437 30.300 -0.212 0.000 1.003 113 R HN 0.117 nan 8.270 nan 0.000 0.470 114 T N 1.363 115.847 114.554 -0.117 0.000 2.901 114 T HA 0.234 4.587 4.350 0.004 0.000 0.301 114 T C 1.268 175.908 174.700 -0.100 0.000 1.012 114 T CA 0.978 63.022 62.100 -0.094 0.000 1.135 114 T CB 1.072 69.904 68.868 -0.059 0.000 0.936 114 T HN 0.877 nan 8.240 nan 0.000 0.539 115 G N 2.392 111.141 108.800 -0.084 0.000 2.179 115 G HA2 -0.187 3.776 3.960 0.004 0.000 0.260 115 G HA3 -0.187 3.776 3.960 0.004 0.000 0.260 115 G C 0.073 174.926 174.900 -0.078 0.000 0.977 115 G CA -0.464 44.602 45.100 -0.055 0.000 0.641 115 G HN 0.600 nan 8.290 nan 0.000 0.533 116 I N 1.183 121.638 120.570 -0.193 0.000 2.412 116 I HA 0.580 4.752 4.170 0.004 0.000 0.296 116 I C 0.474 176.473 176.117 -0.197 0.000 0.987 116 I CA -0.820 60.284 61.300 -0.327 0.000 1.180 116 I CB 1.613 39.098 38.000 -0.858 0.000 1.340 116 I HN 0.161 nan 8.210 nan 0.000 0.455 117 S N 5.235 120.920 115.700 -0.025 0.000 2.429 117 S HA 0.179 4.652 4.470 0.004 0.000 0.302 117 S C 0.872 175.461 174.600 -0.018 0.000 1.115 117 S CA -0.414 57.787 58.200 0.001 0.000 1.095 117 S CB 1.051 64.284 63.200 0.055 0.000 0.987 117 S HN 0.696 nan 8.310 nan 0.000 0.474 118 Q N 3.352 123.120 119.800 -0.053 0.000 2.096 118 Q HA -0.172 4.171 4.340 0.004 0.000 0.204 118 Q C 1.477 177.492 176.000 0.024 0.000 0.982 118 Q CA 1.904 57.687 55.803 -0.033 0.000 0.850 118 Q CB -0.129 28.590 28.738 -0.031 0.000 0.901 118 Q HN 0.920 nan 8.270 nan 0.000 0.422 119 E N -0.674 119.539 120.200 0.022 0.000 2.085 119 E HA -0.177 4.175 4.350 0.004 0.000 0.194 119 E C 1.944 178.573 176.600 0.047 0.000 0.994 119 E CA 1.767 58.186 56.400 0.030 0.000 0.801 119 E CB 0.035 29.743 29.700 0.012 0.000 0.743 119 E HN 0.418 nan 8.360 nan 0.000 0.453 120 T N 0.620 115.204 114.554 0.051 0.000 2.812 120 T HA -0.079 4.273 4.350 0.004 0.000 0.264 120 T C 1.971 176.774 174.700 0.172 0.000 1.042 120 T CA 0.993 63.114 62.100 0.036 0.000 1.140 120 T CB -0.190 68.614 68.868 -0.107 0.000 0.870 120 T HN 0.235 nan 8.240 nan 0.000 0.445 121 A N 1.463 124.442 122.820 0.265 0.000 1.917 121 A HA -0.233 4.089 4.320 0.004 0.000 0.219 121 A C 2.282 180.048 177.584 0.304 0.000 1.182 121 A CA 2.137 54.345 52.037 0.286 0.000 0.633 121 A CB -0.808 18.224 19.000 0.054 0.000 0.819 121 A HN 0.439 nan 8.150 nan 0.000 0.448 122 Q N -0.033 119.878 119.800 0.186 0.000 2.084 122 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 122 Q C 1.973 178.059 176.000 0.143 0.000 0.978 122 Q CA 2.142 58.038 55.803 0.156 0.000 0.844 122 Q CB -0.272 28.524 28.738 0.097 0.000 0.898 122 Q HN 0.674 nan 8.270 nan 0.000 0.426 123 K N -0.250 120.222 120.400 0.120 0.000 2.063 123 K HA -0.148 4.174 4.320 0.004 0.000 0.208 123 K C 2.058 178.745 176.600 0.145 0.000 1.048 123 K CA 1.583 57.932 56.287 0.102 0.000 0.928 123 K CB -0.242 32.289 32.500 0.051 0.000 0.713 123 K HN 0.306 nan 8.250 nan 0.000 0.442 124 I N 0.751 121.428 120.570 0.179 0.000 2.202 124 I HA -0.266 3.906 4.170 0.004 0.000 0.242 124 I C 2.530 178.750 176.117 0.173 0.000 1.091 124 I CA 1.078 62.492 61.300 0.190 0.000 1.368 124 I CB -0.411 37.765 38.000 0.293 0.000 1.058 124 I HN 0.132 nan 8.210 nan 0.000 0.410 125 A N 0.705 123.638 122.820 0.187 0.000 1.883 125 A HA -0.268 4.055 4.320 0.004 0.000 0.217 125 A C 1.939 179.539 177.584 0.026 0.000 1.186 125 A CA 2.299 54.380 52.037 0.074 0.000 0.624 125 A CB -0.693 18.389 19.000 0.135 0.000 0.822 125 A HN 0.366 nan 8.150 nan 0.000 0.444 126 D N -1.177 119.267 120.400 0.075 0.000 2.117 126 D HA -0.139 4.503 4.640 0.004 0.000 0.197 126 D C 1.613 177.940 176.300 0.045 0.000 0.987 126 D CA 1.241 55.268 54.000 0.045 0.000 0.829 126 D CB -0.523 40.313 40.800 0.059 0.000 0.961 126 D HN 0.489 nan 8.370 nan 0.000 0.460 127 F N 1.209 121.146 119.950 -0.021 0.000 2.095 127 F HA -0.186 4.343 4.527 0.003 0.000 0.298 127 F C 2.173 177.974 175.800 0.002 0.000 1.104 127 F CA 1.225 59.220 58.000 -0.009 0.000 1.232 127 F CB -0.182 38.821 39.000 0.005 0.000 0.987 127 F HN -0.119 nan 8.300 nan 0.000 0.475 128 I N -0.031 120.616 120.570 0.127 0.000 2.142 128 I HA -0.344 3.828 4.170 0.004 0.000 0.240 128 I C 2.507 178.470 176.117 -0.256 0.000 1.078 128 I CA 2.012 63.282 61.300 -0.050 0.000 1.343 128 I CB -0.877 36.955 38.000 -0.280 0.000 1.046 128 I HN 0.300 nan 8.210 nan 0.000 0.405 129 T N -2.476 111.865 114.554 -0.354 0.000 3.035 129 T HA -0.066 4.287 4.350 0.004 0.000 0.268 129 T C 1.704 176.311 174.700 -0.155 0.000 1.109 129 T CA 1.040 62.914 62.100 -0.375 0.000 1.119 129 T CB -0.389 68.325 68.868 -0.258 0.000 0.900 129 T HN 0.439 nan 8.240 nan 0.000 0.503 130 S N 0.519 116.116 115.700 -0.172 0.000 2.517 130 S HA 0.204 4.676 4.470 0.004 0.000 0.214 130 S C 1.630 176.080 174.600 -0.250 0.000 0.991 130 S CA -0.380 57.716 58.200 -0.173 0.000 0.906 130 S CB -0.144 62.955 63.200 -0.168 0.000 0.789 130 S HN 0.461 nan 8.310 nan 0.000 0.513 131 N N -0.504 118.002 118.700 -0.324 0.000 2.257 131 N HA 0.297 5.040 4.740 0.004 0.000 0.200 131 N C -0.836 174.380 175.510 -0.491 0.000 1.163 131 N CA 0.235 52.992 53.050 -0.490 0.000 0.891 131 N CB 0.639 38.611 38.487 -0.858 0.000 1.067 131 N HN 0.409 nan 8.380 nan 0.000 0.497 132 Y N 0.000 120.227 120.300 -0.122 0.000 2.660 132 Y HA 0.000 4.553 4.550 0.006 0.000 0.201 132 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 132 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 132 Y HN 0.000 nan 8.280 nan 0.000 0.758