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 1h64_1_I DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.596 176.600 -0.006 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 4 R N 0.292 120.788 120.500 -0.007 0.000 2.694 4 R HA 0.171 4.511 4.340 -0.000 0.000 0.268 4 R C -1.541 174.748 176.300 -0.018 0.000 1.061 4 R CA -1.412 54.682 56.100 -0.010 0.000 1.133 4 R CB 0.024 30.318 30.300 -0.010 0.000 1.020 4 R HN 0.007 nan 8.270 nan 0.000 0.475 5 P HA -0.163 nan 4.420 nan 0.000 0.216 5 P C 1.349 178.616 177.300 -0.055 0.000 1.157 5 P CA 1.313 64.394 63.100 -0.031 0.000 0.880 5 P CB 0.120 31.808 31.700 -0.020 0.000 0.791 6 L N -1.203 119.992 121.223 -0.047 0.000 2.141 6 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 6 L C 1.736 178.570 176.870 -0.060 0.000 1.094 6 L CA 1.499 56.298 54.840 -0.068 0.000 0.763 6 L CB -0.708 41.343 42.059 -0.013 0.000 0.908 6 L HN -0.057 nan 8.230 nan 0.000 0.437 7 D N -1.063 119.323 120.400 -0.024 0.000 2.117 7 D HA -0.157 4.482 4.640 -0.000 0.000 0.198 7 D C 2.235 178.544 176.300 0.015 0.000 0.982 7 D CA 0.946 54.955 54.000 0.013 0.000 0.828 7 D CB 0.011 40.816 40.800 0.008 0.000 0.967 7 D HN 0.030 nan 8.370 nan 0.000 0.464 8 V N 1.030 120.927 119.914 -0.027 0.000 2.358 8 V HA -0.184 3.935 4.120 -0.000 0.000 0.246 8 V C 2.226 178.268 176.094 -0.086 0.000 1.047 8 V CA 0.948 63.223 62.300 -0.040 0.000 1.035 8 V CB -0.288 31.511 31.823 -0.040 0.000 0.658 8 V HN 0.226 nan 8.190 nan 0.000 0.452 9 I N 0.160 120.635 120.570 -0.159 0.000 2.226 9 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 9 I C 2.429 178.330 176.117 -0.360 0.000 1.100 9 I CA 2.067 63.188 61.300 -0.299 0.000 1.374 9 I CB -1.501 36.214 38.000 -0.475 0.000 1.057 9 I HN 0.450 nan 8.210 nan 0.000 0.413 10 H N 1.264 120.106 119.070 -0.380 0.000 2.353 10 H HA -0.156 4.401 4.556 0.001 0.000 0.300 10 H C 2.316 177.629 175.328 -0.025 0.000 1.090 10 H CA 1.882 57.848 56.048 -0.136 0.000 1.327 10 H CB -0.047 29.726 29.762 0.019 0.000 1.383 10 H HN 0.007 nan 8.280 nan 0.000 0.508 11 R N -0.340 120.117 120.500 -0.072 0.000 2.237 11 R HA 0.033 4.372 4.340 -0.000 0.000 0.219 11 R C 1.611 177.851 176.300 -0.099 0.000 1.080 11 R CA 1.147 57.197 56.100 -0.083 0.000 0.995 11 R CB 0.107 30.399 30.300 -0.013 0.000 0.875 11 R HN 0.206 nan 8.270 nan 0.000 0.462 12 S N -0.173 115.464 115.700 -0.104 0.000 2.605 12 S HA 0.187 4.657 4.470 -0.000 0.000 0.217 12 S C 0.130 174.693 174.600 -0.062 0.000 0.958 12 S CA -0.300 57.856 58.200 -0.072 0.000 0.919 12 S CB 0.086 63.248 63.200 -0.064 0.000 0.780 12 S HN 0.182 nan 8.310 nan 0.000 0.507 13 L N 2.660 123.830 121.223 -0.089 0.000 2.540 13 L HA -0.002 4.338 4.340 -0.000 0.000 0.276 13 L C 0.337 177.187 176.870 -0.034 0.000 1.212 13 L CA 0.243 55.059 54.840 -0.041 0.000 0.893 13 L CB 0.098 42.110 42.059 -0.077 0.000 1.138 13 L HN 0.188 nan 8.230 nan 0.000 0.491 14 D N 0.889 121.284 120.400 -0.008 0.000 3.079 14 D HA -0.177 4.463 4.640 -0.000 0.000 0.214 14 D C -0.100 176.197 176.300 -0.006 0.000 1.145 14 D CA 1.240 55.237 54.000 -0.006 0.000 0.958 14 D CB -0.664 40.129 40.800 -0.011 0.000 1.117 14 D HN 0.531 nan 8.370 nan 0.000 0.416 15 K N 0.157 120.552 120.400 -0.008 0.000 2.281 15 K HA 0.319 4.639 4.320 -0.000 0.000 0.242 15 K C -0.280 176.322 176.600 0.003 0.000 0.971 15 K CA -0.840 55.444 56.287 -0.005 0.000 0.834 15 K CB 1.941 34.433 32.500 -0.014 0.000 1.181 15 K HN -0.096 nan 8.250 nan 0.000 0.435 16 D N 1.839 122.244 120.400 0.008 0.000 2.350 16 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 16 D C -0.915 175.394 176.300 0.016 0.000 1.119 16 D CA -0.086 53.924 54.000 0.017 0.000 0.886 16 D CB 1.128 41.940 40.800 0.020 0.000 1.195 16 D HN 0.287 nan 8.370 nan 0.000 0.437 17 V N 1.091 121.020 119.914 0.026 0.000 3.007 17 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 17 V C -1.027 175.095 176.094 0.047 0.000 1.120 17 V CA -1.150 61.166 62.300 0.026 0.000 0.980 17 V CB 1.772 33.605 31.823 0.016 0.000 1.033 17 V HN 0.394 nan 8.190 nan 0.000 0.429 18 L N 3.150 124.400 121.223 0.045 0.000 2.295 18 L HA 0.796 5.135 4.340 -0.000 0.000 0.285 18 L C -0.508 176.406 176.870 0.072 0.000 1.035 18 L CA -0.117 54.760 54.840 0.062 0.000 0.806 18 L CB 1.669 43.755 42.059 0.044 0.000 1.214 18 L HN 0.650 nan 8.230 nan 0.000 0.426 19 V N 7.107 127.089 119.914 0.115 0.000 2.284 19 V HA 0.372 4.492 4.120 -0.000 0.000 0.274 19 V C 0.209 176.389 176.094 0.144 0.000 1.023 19 V CA -0.454 61.923 62.300 0.129 0.000 0.808 19 V CB 0.941 32.867 31.823 0.171 0.000 1.035 19 V HN 0.600 nan 8.190 nan 0.000 0.445 20 I N 5.579 126.206 120.570 0.095 0.000 2.452 20 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 20 I C -0.188 175.983 176.117 0.090 0.000 1.079 20 I CA -0.063 61.286 61.300 0.082 0.000 1.387 20 I CB 0.882 38.914 38.000 0.053 0.000 1.404 20 I HN 0.330 nan 8.210 nan 0.000 0.522 21 L N 7.091 128.373 121.223 0.099 0.000 2.358 21 L HA 0.309 4.649 4.340 -0.000 0.000 0.268 21 L C 1.079 177.968 176.870 0.031 0.000 1.032 21 L CA -0.207 54.684 54.840 0.086 0.000 0.805 21 L CB 1.115 43.250 42.059 0.126 0.000 1.253 21 L HN 0.423 nan 8.230 nan 0.000 0.452 22 K N 1.217 121.618 120.400 0.002 0.000 2.611 22 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 22 K C 0.260 176.810 176.600 -0.084 0.000 1.026 22 K CA 0.440 56.710 56.287 -0.029 0.000 1.063 22 K CB 0.122 32.605 32.500 -0.027 0.000 0.839 22 K HN 0.284 nan 8.250 nan 0.000 0.505 23 K N -0.820 119.496 120.400 -0.139 0.000 2.402 23 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 23 K C 0.916 177.391 176.600 -0.209 0.000 1.056 23 K CA 0.496 56.602 56.287 -0.301 0.000 1.069 23 K CB 1.599 33.690 32.500 -0.682 0.000 0.888 23 K HN 0.295 nan 8.250 nan 0.000 0.546 24 G N 1.363 110.156 108.800 -0.012 0.000 2.175 24 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.244 24 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.244 24 G C 0.291 175.376 174.900 0.308 0.000 0.982 24 G CA -0.182 44.987 45.100 0.115 0.000 0.641 24 G HN 0.257 nan 8.290 nan 0.000 0.527 25 F N 1.013 120.927 119.950 -0.059 0.000 2.321 25 F HA 0.657 5.183 4.527 -0.000 0.000 0.318 25 F C 1.009 176.736 175.800 -0.121 0.000 1.129 25 F CA -0.210 57.720 58.000 -0.117 0.000 1.074 25 F CB 0.976 39.877 39.000 -0.166 0.000 1.432 25 F HN 0.391 nan 8.300 nan 0.000 0.502 26 E N -0.231 119.955 120.200 -0.022 0.000 2.393 26 E HA 0.310 4.660 4.350 -0.000 0.000 0.282 26 E C -2.225 174.247 176.600 -0.213 0.000 1.096 26 E CA -0.832 55.543 56.400 -0.041 0.000 0.866 26 E CB 1.255 30.967 29.700 0.020 0.000 1.232 26 E HN 0.315 nan 8.360 nan 0.000 0.431 27 F N 0.531 120.523 119.950 0.069 0.000 2.522 27 F HA 0.701 5.228 4.527 0.000 0.000 0.324 27 F C 0.122 175.949 175.800 0.046 0.000 1.077 27 F CA -0.868 57.168 58.000 0.060 0.000 0.944 27 F CB 2.232 41.256 39.000 0.041 0.000 1.175 27 F HN 0.414 nan 8.300 nan 0.000 0.468 28 R N 1.136 121.787 120.500 0.252 0.000 2.621 28 R HA 0.856 5.196 4.340 -0.000 0.000 0.292 28 R C -0.734 175.656 176.300 0.149 0.000 0.969 28 R CA -0.536 55.653 56.100 0.148 0.000 0.887 28 R CB 1.771 32.127 30.300 0.092 0.000 1.180 28 R HN 0.886 nan 8.270 nan 0.000 0.450 29 G N 1.942 110.803 108.800 0.101 0.000 2.320 29 G HA2 0.203 4.163 3.960 -0.000 0.000 0.296 29 G HA3 0.203 4.163 3.960 -0.000 0.000 0.296 29 G C -1.748 173.183 174.900 0.051 0.000 1.306 29 G CA -1.054 44.095 45.100 0.081 0.000 0.836 29 G HN 0.522 nan 8.290 nan 0.000 0.517 30 R N 0.114 120.638 120.500 0.040 0.000 2.207 30 R HA 0.498 4.838 4.340 -0.000 0.000 0.334 30 R C -0.473 175.841 176.300 0.024 0.000 1.013 30 R CA -0.709 55.407 56.100 0.027 0.000 0.858 30 R CB 0.864 31.177 30.300 0.023 0.000 1.094 30 R HN 0.476 nan 8.270 nan 0.000 0.457 31 L N 7.545 128.781 121.223 0.022 0.000 2.500 31 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 31 L C 0.596 177.489 176.870 0.038 0.000 1.149 31 L CA 0.704 55.562 54.840 0.030 0.000 0.897 31 L CB 0.578 42.651 42.059 0.025 0.000 1.178 31 L HN 0.790 nan 8.230 nan 0.000 0.473 32 I N 1.740 122.336 120.570 0.042 0.000 4.154 32 I HA 0.651 4.821 4.170 -0.000 0.000 0.334 32 I C 0.583 176.726 176.117 0.044 0.000 1.371 32 I CA 0.062 61.383 61.300 0.034 0.000 1.110 32 I CB 0.192 38.201 38.000 0.015 0.000 1.085 32 I HN 0.621 nan 8.210 nan 0.000 0.398 33 G N 1.097 109.948 108.800 0.085 0.000 2.489 33 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 33 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 33 G C -1.866 173.126 174.900 0.154 0.000 1.487 33 G CA -0.346 44.785 45.100 0.052 0.000 0.795 33 G HN 0.387 nan 8.290 nan 0.000 0.513 34 Y N -1.110 119.192 120.300 0.002 0.000 2.774 34 Y HA 0.745 5.295 4.550 -0.001 0.000 0.346 34 Y C -1.466 174.433 175.900 -0.002 0.000 1.222 34 Y CA -0.950 57.151 58.100 0.002 0.000 1.088 34 Y CB 0.955 39.421 38.460 0.009 0.000 1.354 34 Y HN 0.895 nan 8.280 nan 0.000 0.455 35 D N 0.173 120.637 120.400 0.106 0.000 2.636 35 D HA 0.288 4.928 4.640 -0.000 0.000 0.275 35 D C 0.191 176.527 176.300 0.061 0.000 1.130 35 D CA -0.716 53.273 54.000 -0.018 0.000 1.031 35 D CB 1.118 41.886 40.800 -0.052 0.000 1.451 35 D HN 0.657 nan 8.370 nan 0.000 0.505 36 I N -0.023 120.465 120.570 -0.135 0.000 2.530 36 I HA -0.211 3.958 4.170 -0.000 0.000 0.257 36 I C 1.173 177.173 176.117 -0.195 0.000 1.179 36 I CA 1.531 62.721 61.300 -0.183 0.000 1.440 36 I CB -0.393 37.434 38.000 -0.289 0.000 1.087 36 I HN 0.358 nan 8.210 nan 0.000 0.440 37 H N -0.020 119.085 119.070 0.059 0.000 2.539 37 H HA 0.222 4.777 4.556 -0.002 0.000 0.267 37 H C 0.723 176.079 175.328 0.046 0.000 0.982 37 H CA 0.116 56.188 56.048 0.040 0.000 1.146 37 H CB 0.223 30.000 29.762 0.025 0.000 1.382 37 H HN 0.163 nan 8.280 nan 0.000 0.577 38 L N 0.771 122.076 121.223 0.137 0.000 4.140 38 L HA -0.226 4.114 4.340 -0.000 0.000 0.406 38 L C -0.286 176.649 176.870 0.108 0.000 1.175 38 L CA 0.148 55.053 54.840 0.108 0.000 0.939 38 L CB -2.216 39.882 42.059 0.065 0.000 2.105 38 L HN 0.300 nan 8.230 nan 0.000 0.803 39 N N 0.065 118.845 118.700 0.133 0.000 2.530 39 N HA 0.694 5.434 4.740 -0.000 0.000 0.273 39 N C 0.214 175.782 175.510 0.096 0.000 1.173 39 N CA 0.295 53.399 53.050 0.090 0.000 0.967 39 N CB 1.752 40.294 38.487 0.092 0.000 1.109 39 N HN 0.225 nan 8.380 nan 0.000 0.453 40 V N -1.337 118.607 119.914 0.049 0.000 3.102 40 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 40 V C -0.454 175.639 176.094 -0.003 0.000 1.135 40 V CA -0.893 61.445 62.300 0.062 0.000 1.022 40 V CB 1.935 33.788 31.823 0.051 0.000 1.056 40 V HN 0.210 nan 8.190 nan 0.000 0.436 41 V N 3.006 122.926 119.914 0.010 0.000 2.531 41 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 41 V C -0.305 175.776 176.094 -0.023 0.000 1.034 41 V CA -0.378 61.904 62.300 -0.030 0.000 0.865 41 V CB 1.336 33.148 31.823 -0.018 0.000 0.995 41 V HN 0.811 nan 8.190 nan 0.000 0.424 42 L N 3.494 124.683 121.223 -0.057 0.000 2.330 42 L HA 0.920 5.260 4.340 -0.000 0.000 0.271 42 L C 0.225 177.093 176.870 -0.005 0.000 1.013 42 L CA -0.701 54.124 54.840 -0.024 0.000 0.816 42 L CB 2.040 44.080 42.059 -0.032 0.000 1.287 42 L HN 0.738 nan 8.230 nan 0.000 0.435 43 A N 0.732 123.564 122.820 0.020 0.000 2.337 43 A HA 0.485 4.805 4.320 -0.000 0.000 0.329 43 A C -0.231 177.383 177.584 0.051 0.000 1.146 43 A CA -0.319 51.737 52.037 0.032 0.000 0.800 43 A CB 0.967 19.981 19.000 0.024 0.000 1.220 43 A HN 0.893 nan 8.150 nan 0.000 0.472 44 D N 0.032 120.471 120.400 0.064 0.000 2.803 44 D HA -0.032 4.608 4.640 -0.000 0.000 0.233 44 D C 0.142 176.502 176.300 0.101 0.000 1.182 44 D CA 1.234 55.277 54.000 0.072 0.000 0.726 44 D CB -0.951 39.877 40.800 0.047 0.000 0.987 44 D HN 1.057 nan 8.370 nan 0.000 0.412 45 A N 2.202 125.119 122.820 0.160 0.000 2.295 45 A HA 0.706 5.026 4.320 -0.000 0.000 0.318 45 A C 0.073 177.842 177.584 0.310 0.000 1.134 45 A CA -0.549 51.626 52.037 0.229 0.000 0.827 45 A CB 0.991 20.131 19.000 0.232 0.000 1.136 45 A HN 0.367 nan 8.150 nan 0.000 0.493 46 E N 1.365 121.735 120.200 0.283 0.000 2.199 46 E HA 0.345 4.695 4.350 -0.000 0.000 0.265 46 E C -0.942 175.796 176.600 0.230 0.000 0.882 46 E CA -0.449 56.075 56.400 0.206 0.000 0.759 46 E CB 2.145 31.894 29.700 0.081 0.000 1.148 46 E HN 0.718 nan 8.360 nan 0.000 0.412 47 M N 4.703 124.416 119.600 0.189 0.000 2.146 47 M HA 0.325 4.805 4.480 -0.000 0.000 0.352 47 M C -1.303 174.873 176.300 -0.206 0.000 1.343 47 M CA -0.131 55.088 55.300 -0.135 0.000 1.115 47 M CB 0.273 32.824 32.600 -0.082 0.000 1.657 47 M HN 0.550 nan 8.290 nan 0.000 0.471 48 I N 4.674 125.088 120.570 -0.261 0.000 2.412 48 I HA 0.326 4.496 4.170 -0.000 0.000 0.296 48 I C -0.419 175.521 176.117 -0.295 0.000 0.987 48 I CA -0.527 60.651 61.300 -0.204 0.000 1.180 48 I CB 1.845 39.782 38.000 -0.105 0.000 1.340 48 I HN 0.664 nan 8.210 nan 0.000 0.455 49 Q N 5.201 124.830 119.800 -0.285 0.000 2.397 49 Q HA 0.212 4.552 4.340 -0.000 0.000 0.260 49 Q C -1.348 174.565 176.000 -0.145 0.000 1.002 49 Q CA -0.411 55.199 55.803 -0.321 0.000 0.716 49 Q CB 0.889 29.297 28.738 -0.549 0.000 1.258 49 Q HN 0.634 nan 8.270 nan 0.000 0.477 50 D N 2.971 123.332 120.400 -0.065 0.000 2.835 50 D HA -0.175 4.465 4.640 -0.000 0.000 0.230 50 D C 0.546 176.824 176.300 -0.037 0.000 1.130 50 D CA 1.771 55.753 54.000 -0.029 0.000 0.738 50 D CB -1.254 39.533 40.800 -0.022 0.000 1.090 50 D HN 1.073 nan 8.370 nan 0.000 0.433 51 G N -0.237 108.537 108.800 -0.043 0.000 2.143 51 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 51 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 51 G C -0.035 174.837 174.900 -0.046 0.000 0.991 51 G CA 0.521 45.600 45.100 -0.036 0.000 0.689 51 G HN 0.484 nan 8.290 nan 0.000 0.522 52 E N -0.386 119.773 120.200 -0.069 0.000 2.244 52 E HA 0.441 4.791 4.350 -0.000 0.000 0.260 52 E C 0.161 176.703 176.600 -0.097 0.000 0.884 52 E CA -0.989 55.368 56.400 -0.071 0.000 0.777 52 E CB 2.478 32.139 29.700 -0.066 0.000 1.197 52 E HN 0.119 nan 8.360 nan 0.000 0.416 53 V N 3.739 123.606 119.914 -0.077 0.000 2.509 53 V HA -0.075 4.045 4.120 -0.000 0.000 0.297 53 V C 1.240 177.272 176.094 -0.103 0.000 1.014 53 V CA 0.601 62.851 62.300 -0.084 0.000 1.127 53 V CB 0.405 32.195 31.823 -0.055 0.000 0.925 53 V HN 0.695 nan 8.190 nan 0.000 0.480 54 V N 1.124 120.957 119.914 -0.135 0.000 3.570 54 V HA 0.496 4.616 4.120 -0.000 0.000 0.257 54 V C 0.463 176.480 176.094 -0.128 0.000 1.272 54 V CA 0.387 62.604 62.300 -0.139 0.000 1.079 54 V CB 0.220 31.926 31.823 -0.196 0.000 0.829 54 V HN 0.715 nan 8.190 nan 0.000 0.454 55 K N 0.644 120.962 120.400 -0.136 0.000 2.575 55 K HA 0.647 4.967 4.320 -0.000 0.000 0.279 55 K C -1.390 175.037 176.600 -0.288 0.000 0.969 55 K CA -0.414 55.738 56.287 -0.224 0.000 0.868 55 K CB 3.003 35.368 32.500 -0.225 0.000 1.457 55 K HN 0.226 nan 8.250 nan 0.000 0.426 56 R N 0.962 121.172 120.500 -0.483 0.000 2.744 56 R HA 0.552 4.891 4.340 -0.000 0.000 0.279 56 R C -1.179 174.768 176.300 -0.588 0.000 0.977 56 R CA -0.844 55.042 56.100 -0.355 0.000 0.906 56 R CB 1.720 31.933 30.300 -0.145 0.000 1.197 56 R HN 0.504 nan 8.270 nan 0.000 0.463 57 Y N -1.059 119.281 120.300 0.067 0.000 2.457 57 Y HA 0.315 4.865 4.550 0.000 0.000 0.343 57 Y C 1.133 177.051 175.900 0.030 0.000 0.994 57 Y CA -0.928 57.201 58.100 0.049 0.000 1.031 57 Y CB 2.063 40.556 38.460 0.054 0.000 1.246 57 Y HN 0.840 nan 8.280 nan 0.000 0.449 58 G N 1.509 110.400 108.800 0.151 0.000 2.408 58 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 58 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 58 G C 0.082 175.033 174.900 0.085 0.000 1.150 58 G CA 0.560 45.714 45.100 0.091 0.000 0.776 58 G HN 0.438 nan 8.290 nan 0.000 0.542 59 K N -0.925 119.531 120.400 0.093 0.000 2.543 59 K HA 0.630 4.950 4.320 -0.000 0.000 0.255 59 K C -2.169 174.431 176.600 0.000 0.000 0.934 59 K CA -0.781 55.529 56.287 0.038 0.000 0.810 59 K CB 2.045 34.557 32.500 0.020 0.000 1.315 59 K HN 0.036 nan 8.250 nan 0.000 0.433 60 I N 3.467 123.989 120.570 -0.081 0.000 2.722 60 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 60 I C -1.656 174.333 176.117 -0.212 0.000 1.267 60 I CA -0.923 60.254 61.300 -0.204 0.000 1.036 60 I CB 2.128 39.864 38.000 -0.440 0.000 1.281 60 I HN 0.367 nan 8.210 nan 0.000 0.423 61 V N 7.893 127.690 119.914 -0.195 0.000 2.347 61 V HA 0.447 4.567 4.120 -0.000 0.000 0.280 61 V C 0.059 176.036 176.094 -0.195 0.000 1.021 61 V CA -0.348 61.862 62.300 -0.150 0.000 0.847 61 V CB 1.260 33.032 31.823 -0.087 0.000 0.990 61 V HN 0.413 nan 8.190 nan 0.000 0.444 62 I N 5.265 125.715 120.570 -0.199 0.000 2.321 62 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 62 I C 0.584 176.656 176.117 -0.075 0.000 0.998 62 I CA -0.556 60.628 61.300 -0.194 0.000 1.227 62 I CB 1.203 39.043 38.000 -0.266 0.000 1.368 62 I HN 0.463 nan 8.210 nan 0.000 0.466 63 R N 3.863 124.335 120.500 -0.047 0.000 2.401 63 R HA 0.131 4.471 4.340 -0.000 0.000 0.299 63 R C 1.385 177.692 176.300 0.011 0.000 1.064 63 R CA 0.033 56.127 56.100 -0.010 0.000 1.000 63 R CB 0.877 31.169 30.300 -0.014 0.000 0.973 63 R HN 0.924 nan 8.270 nan 0.000 0.438 64 G N 2.305 111.126 108.800 0.034 0.000 2.475 64 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 64 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 64 G C 0.982 175.903 174.900 0.035 0.000 1.125 64 G CA 0.886 46.014 45.100 0.047 0.000 0.755 64 G HN 0.685 nan 8.290 nan 0.000 0.565 65 D N 0.432 120.845 120.400 0.021 0.000 2.228 65 D HA -0.088 4.551 4.640 -0.000 0.000 0.203 65 D C 2.002 178.310 176.300 0.013 0.000 0.988 65 D CA 0.913 54.919 54.000 0.010 0.000 0.864 65 D CB -0.027 40.769 40.800 -0.007 0.000 0.928 65 D HN 0.258 nan 8.370 nan 0.000 0.469 66 N N -0.506 118.206 118.700 0.020 0.000 2.336 66 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 66 N C -0.455 175.079 175.510 0.040 0.000 1.113 66 N CA 0.029 53.095 53.050 0.026 0.000 0.858 66 N CB 1.089 39.598 38.487 0.036 0.000 0.970 66 N HN 0.065 nan 8.380 nan 0.000 0.471 67 V N 1.915 121.855 119.914 0.043 0.000 2.530 67 V HA 0.147 4.267 4.120 -0.000 0.000 0.282 67 V C 1.615 177.731 176.094 0.037 0.000 1.048 67 V CA -0.141 62.189 62.300 0.051 0.000 0.997 67 V CB 1.852 33.705 31.823 0.050 0.000 0.987 67 V HN 0.073 nan 8.190 nan 0.000 0.477 68 L N 3.285 124.531 121.223 0.039 0.000 2.200 68 L HA 0.472 4.812 4.340 -0.000 0.000 0.200 68 L C 0.891 177.777 176.870 0.026 0.000 1.072 68 L CA 1.112 55.969 54.840 0.028 0.000 0.787 68 L CB 0.109 42.184 42.059 0.026 0.000 0.957 68 L HN 0.788 nan 8.230 nan 0.000 0.459 69 A N -0.512 122.328 122.820 0.033 0.000 2.599 69 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 69 A C -1.522 176.081 177.584 0.031 0.000 1.101 69 A CA -0.398 51.654 52.037 0.026 0.000 0.674 69 A CB 1.576 20.588 19.000 0.021 0.000 1.277 69 A HN 0.012 nan 8.150 nan 0.000 0.419 70 I N 0.873 121.454 120.570 0.019 0.000 2.534 70 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 70 I C -0.320 175.801 176.117 0.007 0.000 1.077 70 I CA -0.358 60.953 61.300 0.017 0.000 1.051 70 I CB 2.226 40.228 38.000 0.003 0.000 1.234 70 I HN 0.524 nan 8.210 nan 0.000 0.425 71 S N 7.270 122.978 115.700 0.013 0.000 2.561 71 S HA 0.620 5.090 4.470 -0.000 0.000 0.303 71 S C -2.745 171.858 174.600 0.005 0.000 1.110 71 S CA -1.506 56.698 58.200 0.007 0.000 1.034 71 S CB 1.651 64.858 63.200 0.011 0.000 1.010 71 S HN 0.191 nan 8.310 nan 0.000 0.482 72 P HA 0.199 nan 4.420 nan 0.000 0.276 72 P C 0.061 177.362 177.300 0.001 0.000 1.253 72 P CA -0.186 62.911 63.100 -0.005 0.000 0.766 72 P CB 0.662 32.353 31.700 -0.014 0.000 0.845 73 T N 0.000 114.557 114.554 0.005 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.104 62.100 0.007 0.000 0.000 73 T CB 0.000 68.875 68.868 0.012 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000