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 2nzc_1_D DATA FIRST_RESID 0 DATA SEQUENCE HXEKRFYILT IVVEDREKAY RQVNELLHNF SEDILLRVGY PVREENXAII DATA SEQUENCE FLVLKTDNDT IGALSGKLGQ ISGVRVKTVP LK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.015 0.000 0.993 0 H CA 0.000 56.057 56.048 0.015 0.000 1.023 0 H CB 0.000 29.770 29.762 0.014 0.000 1.292 3 K N 1.567 121.949 120.400 -0.030 0.000 2.469 3 K HA 0.180 4.502 4.320 0.004 0.000 0.274 3 K C -0.060 176.499 176.600 -0.069 0.000 0.983 3 K CA 0.560 56.824 56.287 -0.039 0.000 0.974 3 K CB 0.507 32.955 32.500 -0.086 0.000 0.913 3 K HN 0.231 nan 8.250 nan 0.000 0.493 4 R N 1.215 121.683 120.500 -0.052 0.000 2.854 4 R HA 0.371 4.713 4.340 0.004 0.000 0.271 4 R C -0.848 175.279 176.300 -0.288 0.000 0.996 4 R CA -0.829 55.183 56.100 -0.146 0.000 0.961 4 R CB 0.973 31.151 30.300 -0.203 0.000 1.182 4 R HN 0.332 nan 8.270 nan 0.000 0.479 5 F N 1.383 121.180 119.950 -0.254 0.000 2.412 5 F HA 0.331 4.859 4.527 0.003 0.000 0.348 5 F C -0.264 175.274 175.800 -0.436 0.000 1.102 5 F CA 0.259 58.145 58.000 -0.190 0.000 1.196 5 F CB 0.642 39.578 39.000 -0.107 0.000 1.144 5 F HN 0.282 nan 8.300 nan 0.000 0.541 6 Y N 2.457 122.863 120.300 0.177 0.000 2.512 6 Y HA 0.611 5.163 4.550 0.003 0.000 0.348 6 Y C -0.535 175.434 175.900 0.115 0.000 0.990 6 Y CA -1.103 57.064 58.100 0.111 0.000 1.033 6 Y CB 1.648 40.140 38.460 0.053 0.000 1.259 6 Y HN 0.282 nan 8.280 nan 0.000 0.461 7 I N 3.468 124.183 120.570 0.241 0.000 2.377 7 I HA 0.395 4.567 4.170 0.004 0.000 0.293 7 I C -1.187 175.027 176.117 0.162 0.000 0.987 7 I CA -0.513 60.893 61.300 0.177 0.000 1.185 7 I CB 1.252 39.327 38.000 0.125 0.000 1.341 7 I HN 0.321 nan 8.210 nan 0.000 0.455 8 L N 5.510 126.819 121.223 0.144 0.000 2.356 8 L HA 0.539 4.882 4.340 0.004 0.000 0.277 8 L C -0.120 176.819 176.870 0.116 0.000 0.996 8 L CA -0.206 54.694 54.840 0.099 0.000 0.822 8 L CB 2.213 44.302 42.059 0.051 0.000 1.256 8 L HN 0.632 nan 8.230 nan 0.000 0.413 9 T N 1.580 116.183 114.554 0.082 0.000 2.779 9 T HA 0.790 5.143 4.350 0.004 0.000 0.280 9 T C -0.338 174.337 174.700 -0.042 0.000 0.987 9 T CA -0.466 61.651 62.100 0.028 0.000 0.966 9 T CB 0.755 69.663 68.868 0.067 0.000 0.933 9 T HN 0.294 nan 8.240 nan 0.000 0.442 10 I N 2.968 123.477 120.570 -0.102 0.000 2.406 10 I HA 0.489 4.661 4.170 0.004 0.000 0.290 10 I C -0.664 175.371 176.117 -0.136 0.000 0.999 10 I CA -1.355 59.890 61.300 -0.093 0.000 1.124 10 I CB 2.246 40.204 38.000 -0.070 0.000 1.289 10 I HN 0.403 nan 8.210 nan 0.000 0.441 11 V N 7.118 126.969 119.914 -0.104 0.000 2.357 11 V HA 0.400 4.522 4.120 0.004 0.000 0.284 11 V C -0.096 175.940 176.094 -0.097 0.000 1.018 11 V CA -0.619 61.615 62.300 -0.110 0.000 0.841 11 V CB 1.754 33.529 31.823 -0.081 0.000 0.991 11 V HN 0.414 nan 8.190 nan 0.000 0.437 12 V N 4.054 123.891 119.914 -0.129 0.000 2.513 12 V HA 0.422 4.544 4.120 0.004 0.000 0.299 12 V C 0.109 176.129 176.094 -0.123 0.000 1.035 12 V CA -0.973 61.252 62.300 -0.125 0.000 0.889 12 V CB 1.867 33.578 31.823 -0.187 0.000 0.988 12 V HN 0.878 nan 8.190 nan 0.000 0.440 13 E N 2.278 122.430 120.200 -0.080 0.000 2.299 13 E HA 0.074 4.426 4.350 0.004 0.000 0.272 13 E C -0.573 175.982 176.600 -0.075 0.000 1.043 13 E CA -0.200 56.160 56.400 -0.067 0.000 0.895 13 E CB 0.794 30.471 29.700 -0.038 0.000 1.011 13 E HN 0.558 nan 8.360 nan 0.000 0.432 14 D N 3.008 123.355 120.400 -0.088 0.000 2.663 14 D HA -0.019 4.623 4.640 0.004 0.000 0.243 14 D C 0.252 176.541 176.300 -0.019 0.000 1.218 14 D CA 0.022 53.962 54.000 -0.100 0.000 0.846 14 D CB -0.038 40.688 40.800 -0.124 0.000 1.014 14 D HN 0.358 nan 8.370 nan 0.000 0.476 15 R N -0.542 119.959 120.500 0.001 0.000 2.580 15 R HA 0.236 4.579 4.340 0.004 0.000 0.267 15 R C 1.468 177.808 176.300 0.066 0.000 1.125 15 R CA -0.541 55.574 56.100 0.026 0.000 1.188 15 R CB 0.414 30.723 30.300 0.014 0.000 1.155 15 R HN 0.006 nan 8.270 nan 0.000 0.586 16 E N 1.193 121.426 120.200 0.054 0.000 2.017 16 E HA -0.279 4.073 4.350 0.004 0.000 0.193 16 E C 1.729 178.367 176.600 0.063 0.000 0.997 16 E CA 1.264 57.700 56.400 0.059 0.000 0.804 16 E CB -0.182 29.536 29.700 0.029 0.000 0.757 16 E HN 0.683 nan 8.360 nan 0.000 0.448 17 K N 0.727 121.153 120.400 0.043 0.000 1.991 17 K HA -0.204 4.118 4.320 0.004 0.000 0.212 17 K C 2.319 178.954 176.600 0.058 0.000 1.049 17 K CA 1.649 57.959 56.287 0.037 0.000 0.932 17 K CB -0.428 32.087 32.500 0.025 0.000 0.717 17 K HN 0.253 nan 8.250 nan 0.000 0.441 18 A N 0.414 123.272 122.820 0.064 0.000 1.883 18 A HA -0.226 4.097 4.320 0.004 0.000 0.217 18 A C 2.179 179.854 177.584 0.152 0.000 1.186 18 A CA 1.644 53.724 52.037 0.073 0.000 0.624 18 A CB -1.022 18.001 19.000 0.039 0.000 0.822 18 A HN 0.562 nan 8.150 nan 0.000 0.444 19 Y N 0.458 120.751 120.300 -0.010 0.000 2.242 19 Y HA -0.150 4.403 4.550 0.004 0.000 0.291 19 Y C 2.506 178.404 175.900 -0.003 0.000 1.137 19 Y CA 1.533 59.627 58.100 -0.009 0.000 1.181 19 Y CB -0.690 37.763 38.460 -0.013 0.000 0.989 19 Y HN 0.433 nan 8.280 nan 0.000 0.527 20 R N 0.100 120.636 120.500 0.060 0.000 2.083 20 R HA -0.220 4.122 4.340 0.004 0.000 0.237 20 R C 2.211 178.511 176.300 0.000 0.000 1.137 20 R CA 2.143 58.221 56.100 -0.036 0.000 0.951 20 R CB -0.230 30.056 30.300 -0.022 0.000 0.851 20 R HN 0.418 nan 8.270 nan 0.000 0.434 21 Q N -0.377 119.448 119.800 0.042 0.000 2.084 21 Q HA -0.116 4.227 4.340 0.004 0.000 0.202 21 Q C 2.192 178.233 176.000 0.068 0.000 0.978 21 Q CA 1.750 57.582 55.803 0.048 0.000 0.844 21 Q CB 0.048 28.814 28.738 0.045 0.000 0.898 21 Q HN 0.197 nan 8.270 nan 0.000 0.426 22 V N 1.765 121.739 119.914 0.100 0.000 2.287 22 V HA -0.290 3.832 4.120 0.004 0.000 0.248 22 V C 1.813 177.973 176.094 0.111 0.000 1.053 22 V CA 1.834 64.205 62.300 0.117 0.000 1.027 22 V CB -0.597 31.329 31.823 0.172 0.000 0.646 22 V HN 0.416 nan 8.190 nan 0.000 0.447 23 N N 0.054 118.797 118.700 0.071 0.000 2.166 23 N HA -0.168 4.574 4.740 0.004 0.000 0.186 23 N C 1.853 177.394 175.510 0.051 0.000 1.019 23 N CA 1.476 54.531 53.050 0.007 0.000 0.856 23 N CB -0.243 38.138 38.487 -0.176 0.000 0.993 23 N HN 0.620 nan 8.380 nan 0.000 0.426 24 E N 0.240 120.465 120.200 0.042 0.000 2.077 24 E HA -0.137 4.216 4.350 0.004 0.000 0.193 24 E C 1.804 178.504 176.600 0.166 0.000 0.989 24 E CA 0.487 56.933 56.400 0.076 0.000 0.800 24 E CB -0.063 29.663 29.700 0.042 0.000 0.746 24 E HN 0.093 nan 8.360 nan 0.000 0.452 25 L N 0.915 122.231 121.223 0.155 0.000 1.994 25 L HA -0.174 4.168 4.340 0.004 0.000 0.208 25 L C 2.133 179.181 176.870 0.297 0.000 1.071 25 L CA 1.595 56.567 54.840 0.221 0.000 0.745 25 L CB -0.475 41.665 42.059 0.136 0.000 0.892 25 L HN 0.150 nan 8.230 nan 0.000 0.431 26 L N -1.401 119.941 121.223 0.198 0.000 2.131 26 L HA -0.252 4.091 4.340 0.004 0.000 0.210 26 L C 2.628 179.620 176.870 0.203 0.000 1.092 26 L CA 1.394 56.347 54.840 0.188 0.000 0.759 26 L CB -1.030 41.108 42.059 0.131 0.000 0.903 26 L HN 0.508 nan 8.230 nan 0.000 0.435 27 H N 1.110 120.236 119.070 0.094 0.000 2.319 27 H HA -0.180 4.378 4.556 0.003 0.000 0.299 27 H C 1.873 177.233 175.328 0.053 0.000 1.092 27 H CA 2.032 58.114 56.048 0.058 0.000 1.302 27 H CB 0.165 29.942 29.762 0.025 0.000 1.373 27 H HN 0.329 nan 8.280 nan 0.000 0.497 28 N N 0.432 119.146 118.700 0.022 0.000 2.149 28 N HA -0.144 4.598 4.740 0.004 0.000 0.188 28 N C 1.059 176.407 175.510 -0.269 0.000 1.019 28 N CA 1.062 54.023 53.050 -0.150 0.000 0.857 28 N CB -0.493 37.957 38.487 -0.062 0.000 0.997 28 N HN 0.303 nan 8.380 nan 0.000 0.426 29 F N 0.273 120.183 119.950 -0.068 0.000 2.668 29 F HA 0.188 4.717 4.527 0.004 0.000 0.297 29 F C 1.766 177.536 175.800 -0.051 0.000 1.124 29 F CA -0.368 57.600 58.000 -0.053 0.000 1.353 29 F CB -0.150 38.834 39.000 -0.027 0.000 0.992 29 F HN -0.027 nan 8.300 nan 0.000 0.524 30 S N -1.029 114.691 115.700 0.032 0.000 2.447 30 S HA -0.210 4.262 4.470 0.004 0.000 0.233 30 S C 1.918 176.529 174.600 0.020 0.000 1.006 30 S CA 1.069 59.287 58.200 0.031 0.000 0.957 30 S CB -0.392 62.800 63.200 -0.014 0.000 0.773 30 S HN 0.574 nan 8.310 nan 0.000 0.507 31 E N 1.418 121.610 120.200 -0.013 0.000 2.070 31 E HA -0.232 4.120 4.350 0.004 0.000 0.197 31 E C 0.538 177.143 176.600 0.009 0.000 1.004 31 E CA 1.652 58.042 56.400 -0.016 0.000 0.805 31 E CB -0.111 29.563 29.700 -0.043 0.000 0.744 31 E HN 0.500 nan 8.360 nan 0.000 0.451 32 D N -0.362 120.059 120.400 0.036 0.000 2.368 32 D HA 0.166 4.808 4.640 0.004 0.000 0.218 32 D C -0.247 176.081 176.300 0.047 0.000 1.112 32 D CA 0.015 54.034 54.000 0.031 0.000 0.834 32 D CB 0.299 41.122 40.800 0.039 0.000 0.953 32 D HN 0.183 nan 8.370 nan 0.000 0.505 33 I N 1.507 122.115 120.570 0.063 0.000 2.352 33 I HA 0.085 4.257 4.170 0.004 0.000 0.290 33 I C 1.371 177.532 176.117 0.072 0.000 1.036 33 I CA -0.175 61.171 61.300 0.077 0.000 1.336 33 I CB 1.450 39.502 38.000 0.087 0.000 1.407 33 I HN -0.225 nan 8.210 nan 0.000 0.497 34 L N 6.770 128.046 121.223 0.089 0.000 2.513 34 L HA 0.287 4.629 4.340 0.004 0.000 0.222 34 L C -0.189 176.739 176.870 0.097 0.000 1.096 34 L CA 0.305 55.202 54.840 0.096 0.000 0.857 34 L CB 0.244 42.384 42.059 0.135 0.000 1.026 34 L HN 0.449 nan 8.230 nan 0.000 0.469 35 L N -0.167 121.119 121.223 0.104 0.000 2.549 35 L HA 0.471 4.813 4.340 0.004 0.000 0.259 35 L C -1.107 175.833 176.870 0.115 0.000 0.934 35 L CA -0.379 54.521 54.840 0.101 0.000 0.865 35 L CB 1.876 43.992 42.059 0.095 0.000 1.352 35 L HN -0.005 nan 8.230 nan 0.000 0.410 36 R N 3.885 124.455 120.500 0.116 0.000 2.538 36 R HA 0.862 5.204 4.340 0.004 0.000 0.292 36 R C -2.084 174.307 176.300 0.153 0.000 1.008 36 R CA -0.573 55.609 56.100 0.136 0.000 0.896 36 R CB 2.006 32.377 30.300 0.119 0.000 1.187 36 R HN 0.496 nan 8.270 nan 0.000 0.440 37 V N 3.055 123.093 119.914 0.207 0.000 2.487 37 V HA 0.630 4.753 4.120 0.004 0.000 0.298 37 V C 0.153 176.379 176.094 0.219 0.000 1.028 37 V CA -0.748 61.697 62.300 0.242 0.000 0.860 37 V CB 1.822 33.854 31.823 0.349 0.000 0.991 37 V HN 0.911 nan 8.190 nan 0.000 0.427 38 G N 2.954 111.861 108.800 0.178 0.000 2.422 38 G HA2 0.561 4.523 3.960 0.004 0.000 0.317 38 G HA3 0.561 4.523 3.960 0.004 0.000 0.317 38 G C -1.643 173.360 174.900 0.170 0.000 1.210 38 G CA -0.421 44.755 45.100 0.127 0.000 0.930 38 G HN 0.659 nan 8.290 nan 0.000 0.468 39 Y N 4.407 124.695 120.300 -0.020 0.000 2.402 39 Y HA 0.494 5.046 4.550 0.003 0.000 0.325 39 Y C -2.501 173.365 175.900 -0.056 0.000 1.009 39 Y CA -2.485 55.612 58.100 -0.005 0.000 1.278 39 Y CB 2.364 40.850 38.460 0.043 0.000 1.105 39 Y HN 0.379 nan 8.280 nan 0.000 0.476 40 P HA 0.114 nan 4.420 nan 0.000 0.271 40 P C -0.958 176.031 177.300 -0.517 0.000 1.216 40 P CA 0.028 62.905 63.100 -0.371 0.000 0.771 40 P CB 1.110 32.649 31.700 -0.269 0.000 0.864 41 V N 5.280 125.035 119.914 -0.265 0.000 2.235 41 V HA 0.227 4.349 4.120 0.004 0.000 0.266 41 V C 1.511 177.536 176.094 -0.115 0.000 1.055 41 V CA -0.237 61.966 62.300 -0.161 0.000 0.844 41 V CB 0.209 32.017 31.823 -0.026 0.000 1.097 41 V HN 0.528 nan 8.190 nan 0.000 0.453 42 R N 1.346 121.770 120.500 -0.127 0.000 2.148 42 R HA -0.124 4.218 4.340 0.004 0.000 0.223 42 R C 1.999 178.267 176.300 -0.054 0.000 1.088 42 R CA 1.144 57.193 56.100 -0.086 0.000 0.985 42 R CB 0.270 30.520 30.300 -0.083 0.000 0.880 42 R HN 0.750 nan 8.270 nan 0.000 0.451 43 E N 1.038 121.213 120.200 -0.043 0.000 2.171 43 E HA -0.196 4.156 4.350 0.004 0.000 0.197 43 E C 0.786 177.374 176.600 -0.021 0.000 0.997 43 E CA 1.216 57.603 56.400 -0.022 0.000 0.810 43 E CB 0.289 29.985 29.700 -0.008 0.000 0.738 43 E HN 0.210 nan 8.360 nan 0.000 0.467 44 E N 0.417 120.600 120.200 -0.027 0.000 2.538 44 E HA 0.100 4.452 4.350 0.004 0.000 0.207 44 E C -0.123 176.456 176.600 -0.036 0.000 1.002 44 E CA -0.251 56.134 56.400 -0.025 0.000 0.952 44 E CB 0.192 29.882 29.700 -0.017 0.000 1.031 44 E HN 0.190 nan 8.360 nan 0.000 0.476 48 I N 1.894 122.375 120.570 -0.149 0.000 2.412 48 I HA 0.580 4.752 4.170 0.004 0.000 0.296 48 I C -0.606 175.339 176.117 -0.287 0.000 0.987 48 I CA -0.570 60.588 61.300 -0.237 0.000 1.180 48 I CB 1.707 39.554 38.000 -0.255 0.000 1.340 48 I HN 0.525 nan 8.210 nan 0.000 0.455 49 I N 5.678 126.040 120.570 -0.347 0.000 2.499 49 I HA 0.377 4.549 4.170 0.004 0.000 0.288 49 I C -1.108 174.838 176.117 -0.286 0.000 1.048 49 I CA -0.402 60.766 61.300 -0.220 0.000 1.062 49 I CB 1.656 39.619 38.000 -0.061 0.000 1.238 49 I HN 0.275 nan 8.210 nan 0.000 0.426 50 F N 6.287 126.266 119.950 0.049 0.000 2.443 50 F HA 0.662 5.191 4.527 0.003 0.000 0.335 50 F C -0.210 175.620 175.800 0.051 0.000 1.104 50 F CA -0.625 57.400 58.000 0.041 0.000 1.013 50 F CB 1.360 40.380 39.000 0.033 0.000 1.136 50 F HN 0.080 nan 8.300 nan 0.000 0.470 51 L N 3.464 124.829 121.223 0.236 0.000 2.381 51 L HA 0.730 5.073 4.340 0.004 0.000 0.268 51 L C -1.099 175.870 176.870 0.164 0.000 0.997 51 L CA -1.133 53.806 54.840 0.165 0.000 0.818 51 L CB 2.273 44.399 42.059 0.111 0.000 1.310 51 L HN 0.238 nan 8.230 nan 0.000 0.416 52 V N 3.700 123.706 119.914 0.154 0.000 2.417 52 V HA 0.527 4.649 4.120 0.004 0.000 0.291 52 V C -0.312 175.884 176.094 0.171 0.000 1.024 52 V CA -0.423 61.984 62.300 0.178 0.000 0.861 52 V CB 1.949 33.881 31.823 0.182 0.000 0.985 52 V HN 0.437 nan 8.190 nan 0.000 0.436 53 L N 4.189 125.523 121.223 0.186 0.000 2.341 53 L HA 0.631 4.974 4.340 0.004 0.000 0.267 53 L C -0.235 176.663 176.870 0.047 0.000 1.009 53 L CA -0.396 54.517 54.840 0.122 0.000 0.819 53 L CB 1.968 44.099 42.059 0.121 0.000 1.323 53 L HN 0.519 nan 8.230 nan 0.000 0.425 54 K N 1.209 121.535 120.400 -0.122 0.000 2.507 54 K HA 0.684 5.007 4.320 0.004 0.000 0.253 54 K C -1.075 175.442 176.600 -0.138 0.000 0.969 54 K CA -0.098 55.959 56.287 -0.384 0.000 0.908 54 K CB 1.361 33.371 32.500 -0.816 0.000 1.127 54 K HN 0.712 nan 8.250 nan 0.000 0.437 55 T N 1.475 116.035 114.554 0.009 0.000 2.665 55 T HA 0.245 4.598 4.350 0.004 0.000 0.303 55 T C -1.772 172.996 174.700 0.113 0.000 1.334 55 T CA -0.611 61.519 62.100 0.049 0.000 1.011 55 T CB 1.009 69.906 68.868 0.048 0.000 1.573 55 T HN 0.737 nan 8.240 nan 0.000 0.492 56 D N 0.558 120.995 120.400 0.060 0.000 2.487 56 D HA 0.424 5.066 4.640 0.004 0.000 0.262 56 D C 0.838 177.158 176.300 0.033 0.000 1.130 56 D CA -0.531 53.508 54.000 0.065 0.000 1.038 56 D CB 0.123 40.939 40.800 0.026 0.000 1.142 56 D HN 0.365 nan 8.370 nan 0.000 0.575 57 N N -0.415 118.309 118.700 0.040 0.000 2.084 57 N HA -0.120 4.623 4.740 0.004 0.000 0.190 57 N C 0.879 176.371 175.510 -0.030 0.000 1.030 57 N CA 1.140 54.193 53.050 0.005 0.000 0.849 57 N CB -0.256 38.253 38.487 0.037 0.000 1.012 57 N HN 0.399 nan 8.380 nan 0.000 0.423 58 D N -0.655 119.743 120.400 -0.003 0.000 2.133 58 D HA -0.118 4.524 4.640 0.004 0.000 0.195 58 D C 1.668 177.979 176.300 0.019 0.000 0.997 58 D CA 1.326 55.330 54.000 0.007 0.000 0.840 58 D CB -0.574 40.235 40.800 0.015 0.000 0.947 58 D HN 0.292 nan 8.370 nan 0.000 0.452 59 T N 0.666 115.234 114.554 0.023 0.000 2.809 59 T HA -0.057 4.295 4.350 0.004 0.000 0.260 59 T C 2.034 176.725 174.700 -0.016 0.000 1.039 59 T CA 0.146 62.302 62.100 0.095 0.000 1.141 59 T CB -0.211 68.722 68.868 0.109 0.000 0.869 59 T HN 0.013 nan 8.240 nan 0.000 0.437 60 I N 1.892 122.356 120.570 -0.177 0.000 2.208 60 I HA -0.058 4.114 4.170 0.004 0.000 0.245 60 I C 2.454 178.414 176.117 -0.262 0.000 1.097 60 I CA 1.203 62.295 61.300 -0.346 0.000 1.363 60 I CB -0.843 36.684 38.000 -0.789 0.000 1.051 60 I HN 0.280 nan 8.210 nan 0.000 0.413 61 G N -0.339 108.354 108.800 -0.178 0.000 2.418 61 G HA2 -0.246 3.717 3.960 0.004 0.000 0.217 61 G HA3 -0.246 3.717 3.960 0.004 0.000 0.217 61 G C 1.761 176.611 174.900 -0.083 0.000 1.158 61 G CA 0.780 45.814 45.100 -0.111 0.000 0.771 61 G HN 0.586 nan 8.290 nan 0.000 0.545 62 A N 0.370 123.167 122.820 -0.037 0.000 1.877 62 A HA 0.045 4.367 4.320 0.004 0.000 0.216 62 A C 2.362 179.878 177.584 -0.113 0.000 1.186 62 A CA 1.761 53.817 52.037 0.032 0.000 0.620 62 A CB -0.478 18.661 19.000 0.232 0.000 0.822 62 A HN 0.437 nan 8.150 nan 0.000 0.443 63 L N -0.016 120.963 121.223 -0.405 0.000 2.005 63 L HA -0.080 4.262 4.340 0.004 0.000 0.207 63 L C 2.544 179.199 176.870 -0.359 0.000 1.072 63 L CA 2.636 57.022 54.840 -0.755 0.000 0.744 63 L CB -0.880 40.598 42.059 -0.969 0.000 0.895 63 L HN 0.297 nan 8.230 nan 0.000 0.433 64 S N -0.018 115.531 115.700 -0.251 0.000 2.359 64 S HA -0.154 4.319 4.470 0.004 0.000 0.224 64 S C 1.922 176.461 174.600 -0.102 0.000 1.035 64 S CA 1.205 59.313 58.200 -0.153 0.000 1.018 64 S CB -1.170 61.952 63.200 -0.130 0.000 0.876 64 S HN 0.710 nan 8.310 nan 0.000 0.448 65 G N 1.596 110.344 108.800 -0.087 0.000 2.440 65 G HA2 -0.213 3.749 3.960 0.004 0.000 0.218 65 G HA3 -0.213 3.749 3.960 0.004 0.000 0.218 65 G C 1.435 176.312 174.900 -0.039 0.000 1.154 65 G CA 0.836 45.907 45.100 -0.047 0.000 0.767 65 G HN 0.446 nan 8.290 nan 0.000 0.552 66 K N -0.212 120.158 120.400 -0.050 0.000 2.031 66 K HA 0.172 4.495 4.320 0.004 0.000 0.205 66 K C 2.527 179.109 176.600 -0.030 0.000 1.049 66 K CA 0.495 56.769 56.287 -0.022 0.000 0.939 66 K CB -0.306 32.200 32.500 0.009 0.000 0.717 66 K HN 0.216 nan 8.250 nan 0.000 0.438 67 L N 0.419 121.603 121.223 -0.065 0.000 2.043 67 L HA -0.177 4.165 4.340 0.004 0.000 0.212 67 L C 2.449 179.301 176.870 -0.031 0.000 1.075 67 L CA 1.522 56.333 54.840 -0.049 0.000 0.752 67 L CB -0.742 41.273 42.059 -0.073 0.000 0.891 67 L HN 0.385 nan 8.230 nan 0.000 0.432 68 G N -1.468 107.311 108.800 -0.036 0.000 2.559 68 G HA2 -0.183 3.779 3.960 0.004 0.000 0.216 68 G HA3 -0.183 3.779 3.960 0.004 0.000 0.216 68 G C 1.377 176.268 174.900 -0.014 0.000 1.126 68 G CA 0.079 45.164 45.100 -0.025 0.000 0.778 68 G HN 0.436 nan 8.290 nan 0.000 0.543 69 Q N -0.514 119.279 119.800 -0.010 0.000 2.360 69 Q HA 0.263 4.605 4.340 0.004 0.000 0.202 69 Q C 0.106 176.107 176.000 0.002 0.000 0.915 69 Q CA -0.106 55.696 55.803 -0.002 0.000 0.943 69 Q CB 0.572 29.311 28.738 0.003 0.000 1.064 69 Q HN 0.441 nan 8.270 nan 0.000 0.511 70 I N 0.983 121.554 120.570 0.001 0.000 2.315 70 I HA 0.068 4.240 4.170 0.004 0.000 0.291 70 I C 0.373 176.492 176.117 0.003 0.000 1.006 70 I CA -0.483 60.822 61.300 0.007 0.000 1.265 70 I CB 1.506 39.514 38.000 0.014 0.000 1.387 70 I HN -0.098 nan 8.210 nan 0.000 0.475 71 S N 4.882 120.585 115.700 0.005 0.000 2.544 71 S HA 0.241 4.714 4.470 0.004 0.000 0.290 71 S C 1.100 175.700 174.600 -0.000 0.000 1.276 71 S CA 0.732 58.933 58.200 0.002 0.000 1.075 71 S CB 0.026 63.228 63.200 0.004 0.000 0.849 71 S HN 1.097 nan 8.310 nan 0.000 0.494 72 G N 2.839 111.635 108.800 -0.007 0.000 2.137 72 G HA2 -0.182 3.780 3.960 0.004 0.000 0.237 72 G HA3 -0.182 3.780 3.960 0.004 0.000 0.237 72 G C -0.166 174.721 174.900 -0.021 0.000 1.002 72 G CA 0.071 45.163 45.100 -0.013 0.000 0.702 72 G HN 1.050 nan 8.290 nan 0.000 0.515 73 V N 0.693 120.596 119.914 -0.019 0.000 2.531 73 V HA 0.645 4.767 4.120 0.004 0.000 0.301 73 V C 0.321 176.399 176.094 -0.027 0.000 1.034 73 V CA -0.942 61.343 62.300 -0.026 0.000 0.865 73 V CB 1.735 33.547 31.823 -0.017 0.000 0.995 73 V HN 0.374 nan 8.190 nan 0.000 0.424 74 R N 2.830 123.310 120.500 -0.034 0.000 2.514 74 R HA 0.817 5.159 4.340 0.004 0.000 0.301 74 R C -1.288 174.992 176.300 -0.034 0.000 0.962 74 R CA -0.668 55.414 56.100 -0.030 0.000 0.882 74 R CB 2.517 32.800 30.300 -0.027 0.000 1.143 74 R HN 0.476 nan 8.270 nan 0.000 0.452 75 V N 2.429 122.326 119.914 -0.028 0.000 2.789 75 V HA 0.526 4.649 4.120 0.004 0.000 0.311 75 V C -1.464 174.622 176.094 -0.014 0.000 1.073 75 V CA -0.754 61.529 62.300 -0.028 0.000 0.921 75 V CB 2.248 34.048 31.823 -0.038 0.000 1.009 75 V HN 0.663 nan 8.190 nan 0.000 0.426 76 K N 3.068 123.467 120.400 -0.002 0.000 2.463 76 K HA 0.706 5.029 4.320 0.004 0.000 0.255 76 K C -0.969 175.650 176.600 0.030 0.000 0.942 76 K CA -0.104 56.192 56.287 0.016 0.000 0.814 76 K CB 1.959 34.475 32.500 0.026 0.000 1.122 76 K HN 0.765 nan 8.250 nan 0.000 0.425 77 T N 3.433 118.006 114.554 0.031 0.000 2.792 77 T HA 0.559 4.911 4.350 0.004 0.000 0.280 77 T C -1.168 173.590 174.700 0.096 0.000 0.990 77 T CA -0.693 61.438 62.100 0.052 0.000 0.960 77 T CB 0.970 69.839 68.868 0.001 0.000 0.939 77 T HN 0.439 nan 8.240 nan 0.000 0.439 78 V N 1.768 121.770 119.914 0.147 0.000 2.760 78 V HA 0.785 4.907 4.120 0.004 0.000 0.309 78 V C -3.096 173.122 176.094 0.207 0.000 1.077 78 V CA -3.124 59.270 62.300 0.156 0.000 0.910 78 V CB 1.885 33.764 31.823 0.093 0.000 1.008 78 V HN 0.513 nan 8.190 nan 0.000 0.424 79 P HA 0.304 nan 4.420 nan 0.000 0.275 79 P C 0.630 177.893 177.300 -0.061 0.000 1.228 79 P CA -0.384 62.676 63.100 -0.068 0.000 0.786 79 P CB 1.354 32.995 31.700 -0.099 0.000 0.927 80 L N 2.160 123.320 121.223 -0.105 0.000 2.083 80 L HA -0.076 4.267 4.340 0.004 0.000 0.209 80 L C 0.627 177.460 176.870 -0.062 0.000 1.083 80 L CA 1.867 56.672 54.840 -0.058 0.000 0.752 80 L CB -0.727 41.306 42.059 -0.044 0.000 0.899 80 L HN 0.499 nan 8.230 nan 0.000 0.433 81 K N 0.000 120.353 120.400 -0.079 0.000 2.780 81 K HA 0.000 4.322 4.320 0.004 0.000 0.191 81 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 81 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543