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 3m8a_1_L DATA FIRST_RESID 0 DATA SEQUENCE AMDSNTMSSF QVDCFLWHIR KRFADNGLGD APFLDRLRRD QKSLKGRGNT DATA SEQUENCE LGLDIETATL VGKQIVEWIL KEE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.000 0 A C 0.000 177.567 177.584 -0.029 0.000 0.000 0 A CA 0.000 52.022 52.037 -0.025 0.000 0.000 0 A CB 0.000 18.988 19.000 -0.019 0.000 0.000 1 M N 0.691 120.276 119.600 -0.025 0.000 2.324 1 M HA 0.543 5.023 4.480 -0.000 0.000 0.288 1 M C -2.344 173.945 176.300 -0.018 0.000 1.097 1 M CA -0.152 55.132 55.300 -0.026 0.000 0.928 1 M CB 2.040 34.625 32.600 -0.025 0.000 1.648 1 M HN 0.818 nan 8.290 nan 0.000 0.460 2 D N 0.927 121.317 120.400 -0.017 0.000 2.757 2 D HA 0.359 4.999 4.640 -0.000 0.000 0.249 2 D C 0.707 177.006 176.300 -0.002 0.000 1.168 2 D CA -0.283 53.712 54.000 -0.008 0.000 0.870 2 D CB 1.734 42.530 40.800 -0.007 0.000 1.411 2 D HN 0.576 nan 8.370 nan 0.000 0.525 3 S N 3.327 119.027 115.700 -0.000 0.000 2.368 3 S HA -0.206 4.263 4.470 -0.000 0.000 0.225 3 S C 1.566 176.174 174.600 0.014 0.000 1.030 3 S CA 0.848 59.050 58.200 0.004 0.000 0.999 3 S CB -0.271 62.927 63.200 -0.003 0.000 0.844 3 S HN 0.502 nan 8.310 nan 0.000 0.459 4 N N 1.543 120.252 118.700 0.015 0.000 2.188 4 N HA -0.002 4.737 4.740 -0.000 0.000 0.184 4 N C 1.771 177.304 175.510 0.039 0.000 1.018 4 N CA 1.707 54.771 53.050 0.024 0.000 0.858 4 N CB -1.104 37.396 38.487 0.020 0.000 0.989 4 N HN 0.549 nan 8.380 nan 0.000 0.426 5 T N 1.010 115.583 114.554 0.032 0.000 2.746 5 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 5 T C 1.980 176.726 174.700 0.077 0.000 1.039 5 T CA 1.041 63.165 62.100 0.040 0.000 1.142 5 T CB -0.096 68.777 68.868 0.008 0.000 0.866 5 T HN 0.227 nan 8.240 nan 0.000 0.444 6 M N 0.825 120.463 119.600 0.064 0.000 2.132 6 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 6 M C 2.702 179.084 176.300 0.137 0.000 1.065 6 M CA 1.133 56.496 55.300 0.105 0.000 1.122 6 M CB -0.436 32.198 32.600 0.056 0.000 1.365 6 M HN 0.136 nan 8.290 nan 0.000 0.411 7 S N 0.326 116.075 115.700 0.081 0.000 2.368 7 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 7 S C 2.076 176.725 174.600 0.082 0.000 1.030 7 S CA 1.509 59.748 58.200 0.064 0.000 0.999 7 S CB -0.188 63.034 63.200 0.036 0.000 0.844 7 S HN 0.401 nan 8.310 nan 0.000 0.459 8 S N 0.994 116.752 115.700 0.096 0.000 2.382 8 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 8 S C 1.518 176.200 174.600 0.137 0.000 1.027 8 S CA 1.041 59.301 58.200 0.101 0.000 0.991 8 S CB -0.388 62.867 63.200 0.093 0.000 0.823 8 S HN 0.576 nan 8.310 nan 0.000 0.469 9 F N 2.305 122.269 119.950 0.023 0.000 2.146 9 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 9 F C 2.276 178.101 175.800 0.040 0.000 1.096 9 F CA 1.375 59.388 58.000 0.021 0.000 1.275 9 F CB -0.578 38.424 39.000 0.004 0.000 1.008 9 F HN 0.149 nan 8.300 nan 0.000 0.480 10 Q N -0.025 119.768 119.800 -0.013 0.000 2.050 10 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 10 Q C 2.459 178.439 176.000 -0.033 0.000 0.980 10 Q CA 2.591 58.346 55.803 -0.080 0.000 0.840 10 Q CB -0.610 28.136 28.738 0.014 0.000 0.898 10 Q HN 0.520 nan 8.270 nan 0.000 0.424 11 V N -1.054 118.879 119.914 0.032 0.000 2.343 11 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 11 V C 1.461 177.608 176.094 0.090 0.000 1.051 11 V CA 2.027 64.386 62.300 0.099 0.000 1.036 11 V CB -0.610 31.275 31.823 0.102 0.000 0.654 11 V HN 0.142 nan 8.190 nan 0.000 0.451 12 D N 0.032 120.444 120.400 0.020 0.000 2.123 12 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 12 D C 2.196 178.492 176.300 -0.007 0.000 0.992 12 D CA 1.889 55.896 54.000 0.010 0.000 0.833 12 D CB -0.510 40.293 40.800 0.004 0.000 0.954 12 D HN 0.580 nan 8.370 nan 0.000 0.455 13 C N 0.142 119.349 119.300 -0.154 0.000 2.432 13 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 13 C C 2.501 177.579 174.990 0.147 0.000 1.249 13 C CA 0.108 59.048 59.018 -0.130 0.000 1.725 13 C CB -1.161 26.357 27.740 -0.371 0.000 2.028 13 C HN 0.284 nan 8.230 nan 0.000 0.477 14 F N 1.270 121.229 119.950 0.015 0.000 2.186 14 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 14 F C 1.999 177.893 175.800 0.157 0.000 1.090 14 F CA 1.394 59.451 58.000 0.096 0.000 1.307 14 F CB -0.474 38.552 39.000 0.044 0.000 1.019 14 F HN 0.117 nan 8.300 nan 0.000 0.489 15 L N -1.610 119.601 121.223 -0.021 0.000 2.141 15 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 15 L C 2.247 179.069 176.870 -0.079 0.000 1.094 15 L CA 1.270 56.035 54.840 -0.124 0.000 0.763 15 L CB -0.977 41.074 42.059 -0.013 0.000 0.908 15 L HN 0.358 nan 8.230 nan 0.000 0.437 16 W N 0.693 121.921 121.300 -0.120 0.000 2.358 16 W HA -0.258 4.402 4.660 -0.000 0.000 0.303 16 W C 2.782 179.251 176.519 -0.083 0.000 1.208 16 W CA 2.005 59.293 57.345 -0.096 0.000 1.274 16 W CB -0.189 29.231 29.460 -0.068 0.000 1.138 16 W HN 0.213 nan 8.180 nan 0.000 0.515 17 H N -0.020 119.099 119.070 0.083 0.000 2.352 17 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 17 H C 2.043 177.208 175.328 -0.271 0.000 1.097 17 H CA 3.133 59.150 56.048 -0.052 0.000 1.311 17 H CB -0.519 29.276 29.762 0.054 0.000 1.377 17 H HN 0.223 nan 8.280 nan 0.000 0.504 18 I N 0.007 120.300 120.570 -0.461 0.000 2.179 18 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 18 I C 2.583 178.536 176.117 -0.274 0.000 1.088 18 I CA 1.551 62.608 61.300 -0.404 0.000 1.357 18 I CB -0.314 37.454 38.000 -0.387 0.000 1.051 18 I HN 0.255 nan 8.210 nan 0.000 0.409 19 R N 0.746 121.084 120.500 -0.271 0.000 2.105 19 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 19 R C 2.288 178.500 176.300 -0.148 0.000 1.135 19 R CA 1.561 57.596 56.100 -0.107 0.000 0.967 19 R CB -0.316 29.805 30.300 -0.297 0.000 0.861 19 R HN 0.180 nan 8.270 nan 0.000 0.442 20 K N 0.650 120.716 120.400 -0.555 0.000 2.057 20 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 20 K C 1.962 178.393 176.600 -0.283 0.000 1.050 20 K CA 1.312 57.262 56.287 -0.562 0.000 0.935 20 K CB 0.123 32.089 32.500 -0.891 0.000 0.715 20 K HN -0.061 nan 8.250 nan 0.000 0.439 21 R N -0.336 119.980 120.500 -0.307 0.000 2.092 21 R HA -0.076 4.263 4.340 -0.000 0.000 0.231 21 R C 2.305 178.554 176.300 -0.086 0.000 1.119 21 R CA 1.334 57.313 56.100 -0.202 0.000 0.970 21 R CB -0.899 29.253 30.300 -0.247 0.000 0.864 21 R HN 0.342 nan 8.270 nan 0.000 0.440 22 F N 1.712 121.544 119.950 -0.197 0.000 2.102 22 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 22 F C 2.258 177.950 175.800 -0.180 0.000 1.105 22 F CA 1.528 59.417 58.000 -0.184 0.000 1.239 22 F CB -0.299 38.583 39.000 -0.196 0.000 0.991 22 F HN 0.033 nan 8.300 nan 0.000 0.474 23 A N -0.156 122.683 122.820 0.031 0.000 1.877 23 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 23 A C 1.909 179.414 177.584 -0.131 0.000 1.186 23 A CA 2.095 54.114 52.037 -0.029 0.000 0.620 23 A CB -1.351 17.714 19.000 0.108 0.000 0.822 23 A HN 0.522 nan 8.150 nan 0.000 0.443 24 D N -0.117 120.215 120.400 -0.114 0.000 2.149 24 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 24 D C 1.297 177.517 176.300 -0.133 0.000 0.990 24 D CA 1.375 55.313 54.000 -0.103 0.000 0.839 24 D CB -0.169 40.580 40.800 -0.085 0.000 0.948 24 D HN 0.368 nan 8.370 nan 0.000 0.460 25 N N -0.430 118.156 118.700 -0.191 0.000 2.571 25 N HA 0.065 4.805 4.740 -0.000 0.000 0.189 25 N C 1.177 176.531 175.510 -0.259 0.000 1.154 25 N CA 1.056 53.978 53.050 -0.213 0.000 0.907 25 N CB 0.408 38.757 38.487 -0.230 0.000 0.977 25 N HN 0.332 nan 8.380 nan 0.000 0.449 26 G N 0.216 108.850 108.800 -0.278 0.000 2.137 26 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 26 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 26 G C 0.568 175.251 174.900 -0.362 0.000 1.002 26 G CA 0.132 45.080 45.100 -0.253 0.000 0.702 26 G HN 0.382 nan 8.290 nan 0.000 0.515 27 L N 0.341 121.169 121.223 -0.658 0.000 2.607 27 L HA 0.385 4.725 4.340 -0.000 0.000 0.228 27 L C 1.779 178.206 176.870 -0.738 0.000 1.123 27 L CA 0.418 54.742 54.840 -0.860 0.000 0.890 27 L CB 0.329 41.548 42.059 -1.399 0.000 1.103 27 L HN 0.341 nan 8.230 nan 0.000 0.468 28 G N 0.030 108.515 108.800 -0.525 0.000 2.400 28 G HA2 0.363 4.322 3.960 -0.000 0.000 0.301 28 G HA3 0.363 4.322 3.960 -0.000 0.000 0.301 28 G C -0.830 174.048 174.900 -0.036 0.000 1.154 28 G CA -0.386 44.584 45.100 -0.218 0.000 0.852 28 G HN 0.130 nan 8.290 nan 0.000 0.511 29 D N 0.396 120.836 120.400 0.066 0.000 2.466 29 D HA 0.443 5.083 4.640 -0.000 0.000 0.262 29 D C 1.430 177.805 176.300 0.126 0.000 1.177 29 D CA -0.056 53.987 54.000 0.073 0.000 1.035 29 D CB 1.068 41.905 40.800 0.062 0.000 1.105 29 D HN 0.360 nan 8.370 nan 0.000 0.551 30 A N -0.114 122.756 122.820 0.083 0.000 1.908 30 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 30 A C -0.444 177.196 177.584 0.093 0.000 1.181 30 A CA 1.555 53.638 52.037 0.077 0.000 0.627 30 A CB -1.768 17.261 19.000 0.048 0.000 0.818 30 A HN 0.570 nan 8.150 nan 0.000 0.445 31 P HA -0.129 nan 4.420 nan 0.000 0.217 31 P C 1.426 178.790 177.300 0.107 0.000 1.150 31 P CA 0.875 64.027 63.100 0.085 0.000 0.832 31 P CB -0.146 31.600 31.700 0.077 0.000 0.787 32 F N 0.202 120.168 119.950 0.026 0.000 2.134 32 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 32 F C 1.909 177.722 175.800 0.022 0.000 1.097 32 F CA 1.421 59.436 58.000 0.026 0.000 1.264 32 F CB -0.674 38.366 39.000 0.067 0.000 1.001 32 F HN -0.260 nan 8.300 nan 0.000 0.479 33 L N -0.218 121.133 121.223 0.213 0.000 2.141 33 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 33 L C 2.101 178.988 176.870 0.028 0.000 1.094 33 L CA 1.473 56.381 54.840 0.114 0.000 0.763 33 L CB -0.818 41.316 42.059 0.125 0.000 0.908 33 L HN 0.143 nan 8.230 nan 0.000 0.437 34 D N 0.463 120.879 120.400 0.027 0.000 2.097 34 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 34 D C 2.324 178.617 176.300 -0.012 0.000 0.989 34 D CA 1.377 55.387 54.000 0.016 0.000 0.827 34 D CB 0.124 40.937 40.800 0.022 0.000 0.966 34 D HN 0.092 nan 8.370 nan 0.000 0.456 35 R N -0.521 119.938 120.500 -0.068 0.000 2.115 35 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 35 R C 2.295 178.537 176.300 -0.097 0.000 1.111 35 R CA 0.651 56.690 56.100 -0.102 0.000 0.976 35 R CB -0.387 29.805 30.300 -0.181 0.000 0.870 35 R HN 0.242 nan 8.270 nan 0.000 0.445 36 L N 1.114 122.233 121.223 -0.173 0.000 2.017 36 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 36 L C 2.470 179.489 176.870 0.248 0.000 1.073 36 L CA 1.761 56.554 54.840 -0.078 0.000 0.745 36 L CB -0.336 41.590 42.059 -0.221 0.000 0.894 36 L HN -0.075 nan 8.230 nan 0.000 0.432 37 R N -0.096 120.490 120.500 0.143 0.000 2.073 37 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 37 R C 2.529 178.895 176.300 0.111 0.000 1.134 37 R CA 1.917 58.109 56.100 0.153 0.000 0.952 37 R CB -0.659 29.695 30.300 0.091 0.000 0.850 37 R HN 0.417 nan 8.270 nan 0.000 0.433 38 R N 0.096 120.638 120.500 0.070 0.000 2.083 38 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 38 R C 1.012 177.338 176.300 0.043 0.000 1.137 38 R CA 2.243 58.368 56.100 0.041 0.000 0.951 38 R CB -0.433 29.880 30.300 0.022 0.000 0.851 38 R HN 0.281 nan 8.270 nan 0.000 0.434 39 D N 0.071 120.523 120.400 0.086 0.000 2.183 39 D HA -0.172 4.468 4.640 -0.000 0.000 0.203 39 D C 1.848 178.102 176.300 -0.077 0.000 0.969 39 D CA 0.846 54.892 54.000 0.076 0.000 0.842 39 D CB -0.262 40.653 40.800 0.191 0.000 0.957 39 D HN 0.434 nan 8.370 nan 0.000 0.484 40 Q N 0.940 120.705 119.800 -0.058 0.000 2.061 40 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 40 Q C 1.770 177.624 176.000 -0.244 0.000 0.984 40 Q CA 1.427 56.982 55.803 -0.414 0.000 0.846 40 Q CB 0.133 28.826 28.738 -0.076 0.000 0.902 40 Q HN 0.115 nan 8.270 nan 0.000 0.421 41 K N -0.153 120.193 120.400 -0.090 0.000 2.057 41 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 41 K C 2.328 178.896 176.600 -0.052 0.000 1.049 41 K CA 1.353 57.606 56.287 -0.057 0.000 0.931 41 K CB -0.269 32.220 32.500 -0.018 0.000 0.714 41 K HN 0.077 nan 8.250 nan 0.000 0.440 42 S N 0.821 116.497 115.700 -0.041 0.000 2.368 42 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 42 S C 1.869 176.470 174.600 0.001 0.000 1.030 42 S CA 1.089 59.280 58.200 -0.015 0.000 0.999 42 S CB -0.193 63.007 63.200 0.001 0.000 0.844 42 S HN 0.195 nan 8.310 nan 0.000 0.459 43 L N 1.138 122.339 121.223 -0.036 0.000 2.093 43 L HA -0.033 4.306 4.340 -0.000 0.000 0.208 43 L C 2.654 179.583 176.870 0.099 0.000 1.085 43 L CA 1.419 56.293 54.840 0.057 0.000 0.755 43 L CB -0.429 41.538 42.059 -0.153 0.000 0.904 43 L HN 0.343 nan 8.230 nan 0.000 0.435 44 K N 0.312 120.692 120.400 -0.034 0.000 2.032 44 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 44 K C 2.038 178.628 176.600 -0.017 0.000 1.048 44 K CA 1.593 57.864 56.287 -0.027 0.000 0.927 44 K CB -0.338 32.124 32.500 -0.064 0.000 0.712 44 K HN 0.319 nan 8.250 nan 0.000 0.441 45 G N 0.799 109.586 108.800 -0.023 0.000 2.402 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 45 G C 1.475 176.335 174.900 -0.066 0.000 1.162 45 G CA 0.573 45.651 45.100 -0.037 0.000 0.777 45 G HN 0.290 nan 8.290 nan 0.000 0.539 46 R N 0.039 120.508 120.500 -0.052 0.000 2.073 46 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 46 R C 2.916 178.949 176.300 -0.444 0.000 1.134 46 R CA 1.115 57.118 56.100 -0.162 0.000 0.952 46 R CB -0.636 29.653 30.300 -0.017 0.000 0.850 46 R HN 0.350 nan 8.270 nan 0.000 0.433 47 G N 0.824 109.384 108.800 -0.400 0.000 2.422 47 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 47 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 47 G C 1.257 176.001 174.900 -0.259 0.000 1.146 47 G CA 0.563 45.380 45.100 -0.472 0.000 0.769 47 G HN 0.277 nan 8.290 nan 0.000 0.547 48 N N 0.068 118.676 118.700 -0.153 0.000 2.106 48 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 48 N C 2.267 177.704 175.510 -0.121 0.000 1.029 48 N CA 1.673 54.660 53.050 -0.105 0.000 0.848 48 N CB -0.149 38.297 38.487 -0.069 0.000 1.007 48 N HN 0.200 nan 8.380 nan 0.000 0.423 49 T N 1.744 116.213 114.554 -0.143 0.000 2.746 49 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 49 T C 1.956 176.566 174.700 -0.151 0.000 1.039 49 T CA 0.733 62.757 62.100 -0.127 0.000 1.142 49 T CB -0.031 68.766 68.868 -0.118 0.000 0.866 49 T HN 0.195 nan 8.240 nan 0.000 0.444 50 L N 0.097 121.180 121.223 -0.234 0.000 2.418 50 L HA 0.234 4.574 4.340 -0.000 0.000 0.218 50 L C 1.870 178.638 176.870 -0.170 0.000 1.125 50 L CA 0.431 55.129 54.840 -0.236 0.000 0.835 50 L CB -0.527 41.295 42.059 -0.396 0.000 0.953 50 L HN 0.474 nan 8.230 nan 0.000 0.454 51 G N 1.219 109.928 108.800 -0.152 0.000 2.198 51 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 51 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 51 G C -0.123 174.732 174.900 -0.076 0.000 1.042 51 G CA -0.053 44.991 45.100 -0.093 0.000 0.791 51 G HN 0.236 nan 8.290 nan 0.000 0.502 52 L N 0.064 121.221 121.223 -0.110 0.000 2.341 52 L HA 0.466 4.806 4.340 -0.000 0.000 0.278 52 L C 0.105 177.022 176.870 0.079 0.000 1.005 52 L CA -1.121 53.709 54.840 -0.016 0.000 0.818 52 L CB 1.776 43.831 42.059 -0.007 0.000 1.259 52 L HN 0.201 nan 8.230 nan 0.000 0.418 53 D N 1.929 122.389 120.400 0.099 0.000 2.425 53 D HA 0.122 4.762 4.640 -0.000 0.000 0.247 53 D C 1.015 177.412 176.300 0.162 0.000 1.147 53 D CA 0.103 54.163 54.000 0.100 0.000 0.879 53 D CB 1.055 41.889 40.800 0.057 0.000 1.179 53 D HN 0.381 nan 8.370 nan 0.000 0.456 54 I N 2.726 123.379 120.570 0.139 0.000 2.179 54 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 54 I C 2.091 178.219 176.117 0.019 0.000 1.088 54 I CA 1.089 62.434 61.300 0.074 0.000 1.357 54 I CB -0.208 37.798 38.000 0.010 0.000 1.051 54 I HN 0.601 nan 8.210 nan 0.000 0.409 55 E N 0.211 120.428 120.200 0.027 0.000 2.049 55 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 55 E C 2.121 178.726 176.600 0.009 0.000 1.007 55 E CA 2.213 58.624 56.400 0.018 0.000 0.809 55 E CB -0.187 29.526 29.700 0.021 0.000 0.749 55 E HN 0.482 nan 8.360 nan 0.000 0.450 56 T N 0.548 115.115 114.554 0.022 0.000 2.821 56 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 56 T C 1.970 176.678 174.700 0.013 0.000 1.046 56 T CA 1.029 63.138 62.100 0.016 0.000 1.139 56 T CB -0.205 68.679 68.868 0.027 0.000 0.871 56 T HN 0.253 nan 8.240 nan 0.000 0.454 57 A N 1.559 124.399 122.820 0.033 0.000 1.933 57 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 57 A C 2.538 180.089 177.584 -0.056 0.000 1.175 57 A CA 1.982 54.019 52.037 -0.000 0.000 0.628 57 A CB -1.273 17.707 19.000 -0.033 0.000 0.814 57 A HN 0.466 nan 8.150 nan 0.000 0.444 58 T N 0.631 115.162 114.554 -0.039 0.000 2.708 58 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 58 T C 1.800 176.495 174.700 -0.007 0.000 1.037 58 T CA 1.502 63.622 62.100 0.034 0.000 1.146 58 T CB -0.403 68.490 68.868 0.042 0.000 0.865 58 T HN 0.386 nan 8.240 nan 0.000 0.435 59 L N 0.681 121.871 121.223 -0.055 0.000 2.083 59 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 59 L C 2.654 179.444 176.870 -0.133 0.000 1.083 59 L CA 0.927 55.706 54.840 -0.103 0.000 0.752 59 L CB -0.683 41.337 42.059 -0.065 0.000 0.899 59 L HN 0.167 nan 8.230 nan 0.000 0.433 60 V N 0.046 119.908 119.914 -0.086 0.000 2.379 60 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 60 V C 2.642 178.673 176.094 -0.106 0.000 1.044 60 V CA 1.845 64.096 62.300 -0.081 0.000 1.036 60 V CB -1.140 30.660 31.823 -0.038 0.000 0.664 60 V HN 0.546 nan 8.190 nan 0.000 0.453 61 G N -0.250 108.500 108.800 -0.083 0.000 2.442 61 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 61 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 61 G C 1.628 176.375 174.900 -0.254 0.000 1.141 61 G CA 1.166 46.243 45.100 -0.038 0.000 0.763 61 G HN 0.502 nan 8.290 nan 0.000 0.554 62 K N 0.049 120.021 120.400 -0.714 0.000 2.063 62 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 62 K C 2.602 178.863 176.600 -0.564 0.000 1.048 62 K CA 1.575 57.017 56.287 -1.409 0.000 0.928 62 K CB -0.184 31.608 32.500 -1.180 0.000 0.713 62 K HN 0.386 nan 8.250 nan 0.000 0.442 63 Q N 0.170 119.793 119.800 -0.295 0.000 2.119 63 Q HA -0.099 4.240 4.340 -0.000 0.000 0.201 63 Q C 2.125 178.106 176.000 -0.033 0.000 0.972 63 Q CA 1.497 57.226 55.803 -0.123 0.000 0.847 63 Q CB -0.027 28.654 28.738 -0.095 0.000 0.903 63 Q HN 0.381 nan 8.270 nan 0.000 0.433 64 I N -0.317 120.224 120.570 -0.047 0.000 2.202 64 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 64 I C 2.140 178.322 176.117 0.109 0.000 1.091 64 I CA 0.766 62.087 61.300 0.034 0.000 1.368 64 I CB -0.252 37.759 38.000 0.017 0.000 1.058 64 I HN 0.023 nan 8.210 nan 0.000 0.410 65 V N 0.756 120.708 119.914 0.063 0.000 2.295 65 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 65 V C 2.370 178.533 176.094 0.115 0.000 1.049 65 V CA 1.965 64.344 62.300 0.131 0.000 1.024 65 V CB -0.709 31.280 31.823 0.277 0.000 0.648 65 V HN 0.422 nan 8.190 nan 0.000 0.447 66 E N -0.831 119.402 120.200 0.056 0.000 2.085 66 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 66 E C 2.013 178.682 176.600 0.116 0.000 0.994 66 E CA 1.753 58.194 56.400 0.068 0.000 0.801 66 E CB -0.243 29.475 29.700 0.030 0.000 0.743 66 E HN 0.764 nan 8.360 nan 0.000 0.453 67 W N 1.199 122.486 121.300 -0.022 0.000 2.358 67 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 67 W C 1.778 178.298 176.519 0.002 0.000 1.208 67 W CA 1.221 58.559 57.345 -0.011 0.000 1.274 67 W CB -0.193 29.258 29.460 -0.015 0.000 1.138 67 W HN 0.064 nan 8.180 nan 0.000 0.515 68 I N 0.630 121.311 120.570 0.184 0.000 2.179 68 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 68 I C 2.553 178.670 176.117 0.001 0.000 1.088 68 I CA 1.251 62.604 61.300 0.089 0.000 1.357 68 I CB -0.765 37.309 38.000 0.125 0.000 1.051 68 I HN -0.110 nan 8.210 nan 0.000 0.409 69 L N 0.748 121.982 121.223 0.018 0.000 2.141 69 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 69 L C 2.616 179.453 176.870 -0.055 0.000 1.094 69 L CA 1.390 56.229 54.840 -0.001 0.000 0.763 69 L CB -0.637 41.443 42.059 0.035 0.000 0.908 69 L HN 0.321 nan 8.230 nan 0.000 0.437 70 K N 0.363 120.697 120.400 -0.111 0.000 2.103 70 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 70 K C 1.912 178.370 176.600 -0.236 0.000 1.052 70 K CA 1.282 57.463 56.287 -0.177 0.000 0.945 70 K CB 0.022 32.386 32.500 -0.227 0.000 0.722 70 K HN -0.003 nan 8.250 nan 0.000 0.443 71 E N 1.586 121.609 120.200 -0.296 0.000 2.118 71 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 71 E C 0.248 176.764 176.600 -0.140 0.000 0.992 71 E CA 1.365 57.603 56.400 -0.270 0.000 0.804 71 E CB 0.046 29.593 29.700 -0.255 0.000 0.741 71 E HN 0.652 nan 8.360 nan 0.000 0.458 72 E N 0.000 120.144 120.200 -0.093 0.000 2.725 72 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 72 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 72 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440