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 1loj_1_E DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGKL 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.512 175.510 0.004 0.000 0.000 10 N CA 0.000 53.052 53.050 0.004 0.000 0.000 10 N CB 0.000 38.489 38.487 0.003 0.000 0.000 11 V N 3.413 123.330 119.914 0.004 0.000 2.318 11 V HA 0.431 4.551 4.120 -0.000 0.000 0.271 11 V C -0.200 175.897 176.094 0.005 0.000 1.030 11 V CA -0.366 61.935 62.300 0.003 0.000 0.844 11 V CB 0.900 32.724 31.823 0.002 0.000 1.015 11 V HN 0.212 nan 8.190 nan 0.000 0.460 12 Q N 4.324 124.128 119.800 0.006 0.000 2.311 12 Q HA 0.236 4.576 4.340 -0.000 0.000 0.272 12 Q C 0.169 176.174 176.000 0.008 0.000 1.012 12 Q CA -0.364 55.445 55.803 0.010 0.000 0.891 12 Q CB 0.821 29.566 28.738 0.013 0.000 1.201 12 Q HN 0.511 nan 8.270 nan 0.000 0.391 13 R N 3.276 123.783 120.500 0.011 0.000 2.734 13 R HA -0.007 4.333 4.340 -0.000 0.000 0.266 13 R C -1.642 174.661 176.300 0.005 0.000 1.044 13 R CA -1.568 54.537 56.100 0.009 0.000 1.128 13 R CB -0.522 29.786 30.300 0.015 0.000 1.010 13 R HN 0.529 nan 8.270 nan 0.000 0.461 14 P HA -0.189 nan 4.420 nan 0.000 0.217 14 P C 1.052 178.329 177.300 -0.038 0.000 1.162 14 P CA 1.291 64.378 63.100 -0.021 0.000 0.901 14 P CB 0.129 31.818 31.700 -0.019 0.000 0.793 15 L N -1.189 120.024 121.223 -0.015 0.000 2.376 15 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 15 L C 1.793 178.717 176.870 0.090 0.000 1.133 15 L CA 1.726 56.564 54.840 -0.004 0.000 0.816 15 L CB -1.227 40.875 42.059 0.072 0.000 0.933 15 L HN -0.040 nan 8.230 nan 0.000 0.449 16 D N -0.521 119.925 120.400 0.077 0.000 2.162 16 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 16 D C 2.266 178.613 176.300 0.079 0.000 0.964 16 D CA 1.258 55.320 54.000 0.103 0.000 0.847 16 D CB 0.086 40.923 40.800 0.062 0.000 0.988 16 D HN 0.254 nan 8.370 nan 0.000 0.480 17 A N 1.247 124.082 122.820 0.026 0.000 1.933 17 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 17 A C 2.251 179.823 177.584 -0.020 0.000 1.175 17 A CA 0.711 52.751 52.037 0.005 0.000 0.628 17 A CB -0.786 18.208 19.000 -0.011 0.000 0.814 17 A HN 0.249 nan 8.150 nan 0.000 0.444 18 L N -0.460 120.706 121.223 -0.095 0.000 2.079 18 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 18 L C 2.503 179.317 176.870 -0.094 0.000 1.081 18 L CA 1.477 56.174 54.840 -0.238 0.000 0.752 18 L CB -0.719 40.956 42.059 -0.641 0.000 0.896 18 L HN 0.478 nan 8.230 nan 0.000 0.433 19 G N -0.346 108.547 108.800 0.155 0.000 2.499 19 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 19 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 19 G C 1.198 176.199 174.900 0.167 0.000 1.109 19 G CA 0.674 45.988 45.100 0.357 0.000 0.749 19 G HN 0.436 nan 8.290 nan 0.000 0.568 20 N N 0.547 119.299 118.700 0.086 0.000 2.550 20 N HA -0.009 4.731 4.740 -0.000 0.000 0.186 20 N C 1.608 177.146 175.510 0.046 0.000 1.110 20 N CA 0.525 53.608 53.050 0.055 0.000 0.912 20 N CB 0.240 38.746 38.487 0.032 0.000 0.968 20 N HN 0.176 nan 8.380 nan 0.000 0.448 21 S N 0.240 115.969 115.700 0.047 0.000 2.556 21 S HA 0.247 4.717 4.470 -0.000 0.000 0.216 21 S C 0.742 175.381 174.600 0.065 0.000 0.970 21 S CA -0.351 57.872 58.200 0.037 0.000 0.912 21 S CB 0.482 63.687 63.200 0.007 0.000 0.790 21 S HN 0.205 nan 8.310 nan 0.000 0.504 22 L N 2.737 124.021 121.223 0.103 0.000 2.525 22 L HA 0.085 4.425 4.340 -0.000 0.000 0.278 22 L C 0.567 177.475 176.870 0.064 0.000 1.218 22 L CA -0.080 54.825 54.840 0.108 0.000 0.878 22 L CB -0.026 42.104 42.059 0.117 0.000 1.127 22 L HN 0.257 nan 8.230 nan 0.000 0.492 23 N N -0.149 118.585 118.700 0.056 0.000 2.800 23 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 23 N C -0.169 175.361 175.510 0.034 0.000 1.078 23 N CA 1.230 54.303 53.050 0.039 0.000 0.804 23 N CB -0.977 37.529 38.487 0.031 0.000 1.135 23 N HN 0.789 nan 8.380 nan 0.000 0.565 24 S N -0.599 115.124 115.700 0.038 0.000 2.607 24 S HA 0.770 5.240 4.470 -0.000 0.000 0.303 24 S C -2.885 171.734 174.600 0.032 0.000 1.086 24 S CA -1.273 56.946 58.200 0.031 0.000 0.995 24 S CB 3.418 66.635 63.200 0.028 0.000 1.084 24 S HN -0.050 nan 8.310 nan 0.000 0.507 25 P HA 0.331 nan 4.420 nan 0.000 0.276 25 P C -0.343 176.978 177.300 0.034 0.000 1.230 25 P CA -0.258 62.861 63.100 0.032 0.000 0.776 25 P CB 0.955 32.673 31.700 0.029 0.000 0.888 26 V N 1.154 121.092 119.914 0.039 0.000 3.160 26 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 26 V C -0.591 175.536 176.094 0.055 0.000 1.181 26 V CA -1.225 61.101 62.300 0.043 0.000 1.047 26 V CB 2.188 34.032 31.823 0.034 0.000 1.068 26 V HN 0.310 nan 8.190 nan 0.000 0.441 27 I N 1.671 122.280 120.570 0.066 0.000 2.466 27 I HA 0.557 4.727 4.170 -0.000 0.000 0.289 27 I C -1.085 175.065 176.117 0.055 0.000 1.026 27 I CA -0.414 60.929 61.300 0.072 0.000 1.078 27 I CB 2.024 40.077 38.000 0.089 0.000 1.249 27 I HN 0.522 nan 8.210 nan 0.000 0.429 28 I N 5.974 126.565 120.570 0.034 0.000 2.389 28 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 28 I C -0.310 175.742 176.117 -0.109 0.000 0.999 28 I CA -0.645 60.638 61.300 -0.029 0.000 1.129 28 I CB 1.675 39.695 38.000 0.033 0.000 1.288 28 I HN 0.414 nan 8.210 nan 0.000 0.444 29 K N 7.279 127.430 120.400 -0.416 0.000 2.183 29 K HA 0.668 4.988 4.320 -0.000 0.000 0.274 29 K C -1.290 175.156 176.600 -0.257 0.000 1.009 29 K CA -0.262 55.754 56.287 -0.452 0.000 0.888 29 K CB 0.901 32.779 32.500 -1.037 0.000 1.078 29 K HN 0.541 nan 8.250 nan 0.000 0.459 30 L N 3.135 124.308 121.223 -0.085 0.000 2.332 30 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 30 L C 0.056 176.915 176.870 -0.018 0.000 1.016 30 L CA -1.381 53.450 54.840 -0.015 0.000 0.809 30 L CB 1.521 43.637 42.059 0.095 0.000 1.280 30 L HN 0.598 nan 8.230 nan 0.000 0.447 31 K N 0.490 120.889 120.400 -0.001 0.000 2.448 31 K HA 0.254 4.574 4.320 -0.000 0.000 0.278 31 K C 0.788 177.394 176.600 0.010 0.000 1.009 31 K CA 0.855 57.145 56.287 0.005 0.000 0.995 31 K CB 0.313 32.819 32.500 0.009 0.000 0.917 31 K HN 0.903 nan 8.250 nan 0.000 0.481 32 G N 2.421 111.225 108.800 0.006 0.000 2.141 32 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 32 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 32 G C 0.059 174.956 174.900 -0.005 0.000 0.982 32 G CA 0.066 45.169 45.100 0.005 0.000 0.662 32 G HN 0.936 nan 8.290 nan 0.000 0.527 33 D N -1.254 119.139 120.400 -0.012 0.000 3.079 33 D HA -0.167 4.473 4.640 -0.000 0.000 0.214 33 D C 0.992 177.258 176.300 -0.058 0.000 1.145 33 D CA 1.676 55.658 54.000 -0.029 0.000 0.958 33 D CB -0.544 40.243 40.800 -0.021 0.000 1.117 33 D HN 0.800 nan 8.370 nan 0.000 0.416 34 R N 0.829 121.298 120.500 -0.051 0.000 2.643 34 R HA 0.340 4.680 4.340 -0.000 0.000 0.270 34 R C 0.590 176.788 176.300 -0.170 0.000 1.061 34 R CA 0.373 56.397 56.100 -0.126 0.000 1.107 34 R CB 0.878 31.160 30.300 -0.030 0.000 0.999 34 R HN 0.171 nan 8.270 nan 0.000 0.460 35 E N 2.104 122.090 120.200 -0.356 0.000 2.272 35 E HA 0.349 4.699 4.350 -0.000 0.000 0.269 35 E C -1.462 174.832 176.600 -0.510 0.000 0.877 35 E CA -0.559 55.676 56.400 -0.274 0.000 0.755 35 E CB 0.973 30.573 29.700 -0.167 0.000 1.192 35 E HN 0.273 nan 8.360 nan 0.000 0.422 36 F N 1.766 121.686 119.950 -0.051 0.000 2.593 36 F HA 0.629 5.156 4.527 -0.000 0.000 0.320 36 F C 0.095 175.881 175.800 -0.023 0.000 1.060 36 F CA -0.792 57.189 58.000 -0.031 0.000 0.940 36 F CB 2.094 41.077 39.000 -0.029 0.000 1.268 36 F HN 0.275 nan 8.300 nan 0.000 0.475 37 R N 0.360 120.963 120.500 0.172 0.000 2.651 37 R HA 0.806 5.146 4.340 -0.000 0.000 0.278 37 R C -0.704 175.656 176.300 0.100 0.000 1.010 37 R CA -1.107 55.053 56.100 0.101 0.000 0.896 37 R CB 2.444 32.776 30.300 0.054 0.000 1.211 37 R HN 0.937 nan 8.270 nan 0.000 0.456 38 G N 0.369 109.213 108.800 0.073 0.000 2.342 38 G HA2 0.306 4.266 3.960 -0.000 0.000 0.297 38 G HA3 0.306 4.266 3.960 -0.000 0.000 0.297 38 G C -1.792 173.135 174.900 0.046 0.000 1.313 38 G CA -0.648 44.487 45.100 0.058 0.000 0.830 38 G HN 0.287 nan 8.290 nan 0.000 0.506 39 V N 0.935 120.873 119.914 0.039 0.000 2.383 39 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 39 V C 0.307 176.425 176.094 0.041 0.000 1.036 39 V CA -0.577 61.745 62.300 0.037 0.000 0.889 39 V CB 1.151 32.993 31.823 0.031 0.000 0.985 39 V HN 0.718 nan 8.190 nan 0.000 0.459 40 L N 6.951 128.202 121.223 0.048 0.000 2.477 40 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 40 L C 1.109 178.024 176.870 0.075 0.000 1.157 40 L CA 0.810 55.689 54.840 0.065 0.000 0.889 40 L CB 0.314 42.417 42.059 0.073 0.000 1.158 40 L HN 0.499 nan 8.230 nan 0.000 0.473 41 K N 2.387 122.831 120.400 0.072 0.000 2.287 41 K HA 0.304 4.624 4.320 -0.000 0.000 0.199 41 K C 0.239 176.873 176.600 0.058 0.000 1.061 41 K CA 0.886 57.206 56.287 0.054 0.000 0.976 41 K CB 0.169 32.687 32.500 0.030 0.000 0.898 41 K HN 0.795 nan 8.250 nan 0.000 0.492 42 S N -0.670 115.086 115.700 0.092 0.000 2.643 42 S HA 0.674 5.144 4.470 -0.000 0.000 0.266 42 S C -1.178 173.529 174.600 0.180 0.000 1.130 42 S CA -1.107 57.118 58.200 0.041 0.000 0.817 42 S CB 1.002 64.166 63.200 -0.060 0.000 1.107 42 S HN 0.128 nan 8.310 nan 0.000 0.471 43 F N -0.983 118.961 119.950 -0.010 0.000 2.773 43 F HA 0.862 5.389 4.527 -0.000 0.000 0.314 43 F C -1.538 174.253 175.800 -0.016 0.000 1.160 43 F CA -0.774 57.220 58.000 -0.010 0.000 0.920 43 F CB 0.230 39.225 39.000 -0.008 0.000 1.323 43 F HN 0.828 nan 8.300 nan 0.000 0.457 44 D N 0.002 120.511 120.400 0.181 0.000 2.687 44 D HA 0.380 5.020 4.640 -0.000 0.000 0.264 44 D C 0.344 176.706 176.300 0.104 0.000 1.091 44 D CA -0.796 53.228 54.000 0.040 0.000 1.123 44 D CB 0.785 41.577 40.800 -0.013 0.000 1.407 44 D HN 0.635 nan 8.370 nan 0.000 0.591 45 L N -0.531 120.647 121.223 -0.075 0.000 2.362 45 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 45 L C 1.400 178.174 176.870 -0.160 0.000 1.134 45 L CA 0.805 55.577 54.840 -0.113 0.000 0.807 45 L CB -0.575 41.364 42.059 -0.200 0.000 0.927 45 L HN 0.383 nan 8.230 nan 0.000 0.447 46 H N -0.715 118.394 119.070 0.064 0.000 2.539 46 H HA 0.086 4.642 4.556 0.000 0.000 0.267 46 H C 1.460 176.815 175.328 0.046 0.000 0.982 46 H CA 0.180 56.254 56.048 0.043 0.000 1.146 46 H CB 0.336 30.114 29.762 0.028 0.000 1.382 46 H HN 0.225 nan 8.280 nan 0.000 0.577 47 M N 0.343 120.029 119.600 0.142 0.000 2.965 47 M HA -0.209 4.271 4.480 -0.000 0.000 0.213 47 M C -0.946 175.418 176.300 0.106 0.000 0.564 47 M CA 0.062 55.426 55.300 0.106 0.000 0.784 47 M CB -0.742 31.887 32.600 0.048 0.000 2.816 47 M HN 0.136 nan 8.290 nan 0.000 0.409 48 N N 1.637 120.419 118.700 0.137 0.000 2.479 48 N HA 0.603 5.343 4.740 -0.000 0.000 0.257 48 N C -0.513 175.060 175.510 0.107 0.000 1.232 48 N CA 0.463 53.569 53.050 0.093 0.000 0.920 48 N CB 0.560 39.104 38.487 0.095 0.000 1.105 48 N HN 0.442 nan 8.380 nan 0.000 0.444 49 L N -0.027 121.231 121.223 0.058 0.000 2.393 49 L HA 0.604 4.944 4.340 -0.000 0.000 0.260 49 L C -0.618 176.270 176.870 0.029 0.000 1.002 49 L CA -1.137 53.749 54.840 0.077 0.000 0.818 49 L CB 1.953 44.038 42.059 0.042 0.000 1.369 49 L HN 0.014 nan 8.230 nan 0.000 0.412 50 V N 2.795 122.735 119.914 0.043 0.000 2.495 50 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 50 V C -0.297 175.808 176.094 0.018 0.000 1.031 50 V CA -0.369 61.939 62.300 0.013 0.000 0.871 50 V CB 2.105 33.935 31.823 0.012 0.000 0.988 50 V HN 0.468 nan 8.190 nan 0.000 0.432 51 L N 4.069 125.291 121.223 -0.002 0.000 2.362 51 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 51 L C -0.520 176.357 176.870 0.012 0.000 1.002 51 L CA -0.717 54.129 54.840 0.010 0.000 0.818 51 L CB 2.324 44.384 42.059 0.003 0.000 1.298 51 L HN 0.519 nan 8.230 nan 0.000 0.420 52 N N 1.008 119.721 118.700 0.022 0.000 2.472 52 N HA 0.230 4.970 4.740 -0.000 0.000 0.289 52 N C -0.626 174.900 175.510 0.028 0.000 1.156 52 N CA -0.281 52.781 53.050 0.021 0.000 0.940 52 N CB 1.130 39.629 38.487 0.020 0.000 1.200 52 N HN 0.514 nan 8.380 nan 0.000 0.511 53 D N -1.078 119.338 120.400 0.027 0.000 2.708 53 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 53 D C -0.555 175.772 176.300 0.045 0.000 1.146 53 D CA 0.559 54.578 54.000 0.031 0.000 0.662 53 D CB -1.278 39.539 40.800 0.028 0.000 1.059 53 D HN 0.568 nan 8.370 nan 0.000 0.428 54 A N 0.451 123.304 122.820 0.054 0.000 2.388 54 A HA 0.479 4.799 4.320 -0.000 0.000 0.257 54 A C 0.470 178.123 177.584 0.114 0.000 1.095 54 A CA 0.018 52.110 52.037 0.092 0.000 0.791 54 A CB 0.874 19.926 19.000 0.087 0.000 1.029 54 A HN 0.182 nan 8.150 nan 0.000 0.489 55 E N 0.682 120.965 120.200 0.139 0.000 2.292 55 E HA 0.326 4.676 4.350 -0.000 0.000 0.272 55 E C -1.086 175.557 176.600 0.072 0.000 0.881 55 E CA -0.550 55.907 56.400 0.094 0.000 0.754 55 E CB 2.255 31.980 29.700 0.041 0.000 1.201 55 E HN 0.776 nan 8.360 nan 0.000 0.425 56 E N 2.589 122.771 120.200 -0.030 0.000 2.266 56 E HA 0.355 4.705 4.350 -0.000 0.000 0.277 56 E C -1.237 175.207 176.600 -0.260 0.000 1.018 56 E CA -0.642 55.538 56.400 -0.367 0.000 0.840 56 E CB 0.766 30.244 29.700 -0.369 0.000 1.082 56 E HN 0.183 nan 8.360 nan 0.000 0.395 57 L N 3.157 124.186 121.223 -0.322 0.000 2.342 57 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 57 L C -0.563 176.199 176.870 -0.180 0.000 1.008 57 L CA -0.295 54.433 54.840 -0.186 0.000 0.818 57 L CB 1.863 43.842 42.059 -0.132 0.000 1.296 57 L HN 0.584 nan 8.230 nan 0.000 0.427 58 E N 1.906 122.038 120.200 -0.114 0.000 2.278 58 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 58 E C -0.800 175.765 176.600 -0.058 0.000 0.890 58 E CA -0.322 56.023 56.400 -0.090 0.000 0.770 58 E CB 1.208 30.859 29.700 -0.082 0.000 1.212 58 E HN 0.728 nan 8.360 nan 0.000 0.415 59 D N 2.764 123.135 120.400 -0.047 0.000 2.527 59 D HA -0.257 4.383 4.640 -0.000 0.000 0.160 59 D C 0.824 177.108 176.300 -0.026 0.000 1.646 59 D CA 2.198 56.179 54.000 -0.031 0.000 1.652 59 D CB -0.978 39.807 40.800 -0.026 0.000 1.337 59 D HN 0.835 nan 8.370 nan 0.000 0.432 60 G N 0.456 109.236 108.800 -0.033 0.000 3.658 60 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.220 60 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.220 60 G C -0.198 174.685 174.900 -0.028 0.000 0.917 60 G CA 0.458 45.543 45.100 -0.026 0.000 0.865 60 G HN 0.477 nan 8.290 nan 0.000 0.652 61 E N 1.465 121.645 120.200 -0.034 0.000 2.191 61 E HA 0.580 4.930 4.350 -0.000 0.000 0.274 61 E C -0.395 176.180 176.600 -0.042 0.000 0.948 61 E CA -0.745 55.637 56.400 -0.031 0.000 0.802 61 E CB 2.399 32.085 29.700 -0.024 0.000 1.137 61 E HN 0.038 nan 8.360 nan 0.000 0.397 62 V N 3.465 123.359 119.914 -0.033 0.000 2.493 62 V HA -0.033 4.087 4.120 -0.000 0.000 0.292 62 V C 1.506 177.578 176.094 -0.035 0.000 1.016 62 V CA 1.189 63.468 62.300 -0.036 0.000 1.097 62 V CB 0.322 32.135 31.823 -0.017 0.000 0.947 62 V HN 0.951 nan 8.190 nan 0.000 0.479 63 T N 2.196 116.720 114.554 -0.050 0.000 2.985 63 T HA 0.287 4.637 4.350 -0.000 0.000 0.254 63 T C 0.493 175.178 174.700 -0.026 0.000 1.021 63 T CA -0.245 61.831 62.100 -0.042 0.000 0.957 63 T CB 0.244 69.076 68.868 -0.060 0.000 1.047 63 T HN 0.552 nan 8.240 nan 0.000 0.511 64 R N 0.283 120.771 120.500 -0.020 0.000 2.579 64 R HA 0.521 4.861 4.340 -0.000 0.000 0.260 64 R C -2.006 174.311 176.300 0.029 0.000 1.103 64 R CA -0.552 55.554 56.100 0.009 0.000 0.942 64 R CB 1.292 31.605 30.300 0.022 0.000 1.251 64 R HN 0.078 nan 8.270 nan 0.000 0.450 65 R N 4.530 125.050 120.500 0.033 0.000 2.343 65 R HA 0.409 4.749 4.340 -0.000 0.000 0.320 65 R C 0.038 176.367 176.300 0.048 0.000 0.956 65 R CA -0.451 55.673 56.100 0.040 0.000 0.836 65 R CB 1.225 31.541 30.300 0.027 0.000 1.151 65 R HN 0.605 nan 8.270 nan 0.000 0.450 66 L N 1.853 123.115 121.223 0.064 0.000 2.701 66 L HA 0.269 4.609 4.340 -0.000 0.000 0.238 66 L C 1.282 178.174 176.870 0.037 0.000 1.106 66 L CA 0.314 55.188 54.840 0.057 0.000 0.898 66 L CB 0.349 42.458 42.059 0.083 0.000 1.188 66 L HN 1.030 nan 8.230 nan 0.000 0.508 67 G N 0.673 109.495 108.800 0.036 0.000 2.531 67 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 67 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 67 G C 0.028 174.940 174.900 0.020 0.000 1.159 67 G CA 0.020 45.135 45.100 0.025 0.000 0.969 67 G HN 0.109 nan 8.290 nan 0.000 0.554 68 T N 0.988 115.548 114.554 0.011 0.000 2.817 68 T HA 0.570 4.920 4.350 -0.000 0.000 0.293 68 T C 0.025 174.719 174.700 -0.009 0.000 0.964 68 T CA 0.110 62.212 62.100 0.003 0.000 1.085 68 T CB 1.668 70.537 68.868 0.002 0.000 0.921 68 T HN 0.968 nan 8.240 nan 0.000 0.502 69 V N 3.883 123.783 119.914 -0.024 0.000 2.962 69 V HA 0.535 4.655 4.120 -0.000 0.000 0.313 69 V C -0.563 175.490 176.094 -0.069 0.000 1.099 69 V CA -1.032 61.234 62.300 -0.057 0.000 0.971 69 V CB 2.411 34.172 31.823 -0.102 0.000 1.028 69 V HN 0.749 nan 8.190 nan 0.000 0.430 70 L N 4.509 125.687 121.223 -0.076 0.000 2.305 70 L HA 0.644 4.984 4.340 -0.000 0.000 0.284 70 L C -1.070 175.735 176.870 -0.108 0.000 1.013 70 L CA -0.406 54.394 54.840 -0.066 0.000 0.819 70 L CB 1.126 43.162 42.059 -0.038 0.000 1.227 70 L HN 0.581 nan 8.230 nan 0.000 0.417 71 I N 4.814 125.311 120.570 -0.121 0.000 2.359 71 I HA 0.359 4.529 4.170 -0.000 0.000 0.294 71 I C 0.157 176.227 176.117 -0.078 0.000 0.987 71 I CA -0.632 60.572 61.300 -0.160 0.000 1.225 71 I CB 1.686 39.552 38.000 -0.223 0.000 1.366 71 I HN 0.601 nan 8.210 nan 0.000 0.466 72 R N 3.790 124.249 120.500 -0.068 0.000 2.347 72 R HA 0.190 4.530 4.340 -0.000 0.000 0.304 72 R C 1.286 177.576 176.300 -0.016 0.000 1.072 72 R CA 0.230 56.311 56.100 -0.030 0.000 0.980 72 R CB 1.069 31.349 30.300 -0.034 0.000 0.986 72 R HN 0.861 nan 8.270 nan 0.000 0.448 73 G N 3.382 112.193 108.800 0.018 0.000 2.450 73 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 73 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 73 G C 0.929 175.841 174.900 0.019 0.000 1.130 73 G CA 0.939 46.058 45.100 0.032 0.000 0.760 73 G HN 0.921 nan 8.290 nan 0.000 0.557 74 D N 0.827 121.232 120.400 0.010 0.000 2.309 74 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 74 D C 1.488 177.789 176.300 0.001 0.000 0.968 74 D CA 0.614 54.617 54.000 0.005 0.000 0.882 74 D CB -0.565 40.230 40.800 -0.009 0.000 0.918 74 D HN 0.279 nan 8.370 nan 0.000 0.503 75 N N 0.377 119.074 118.700 -0.005 0.000 2.463 75 N HA 0.061 4.801 4.740 -0.000 0.000 0.181 75 N C 0.718 176.225 175.510 -0.005 0.000 1.078 75 N CA 0.122 53.170 53.050 -0.003 0.000 0.902 75 N CB 0.813 39.296 38.487 -0.007 0.000 0.970 75 N HN 0.365 nan 8.380 nan 0.000 0.451 76 I N 1.030 121.594 120.570 -0.009 0.000 2.529 76 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 76 I C 1.398 177.507 176.117 -0.014 0.000 1.082 76 I CA -0.300 60.987 61.300 -0.022 0.000 1.406 76 I CB 1.514 39.502 38.000 -0.020 0.000 1.405 76 I HN -0.235 nan 8.210 nan 0.000 0.548 77 V N 5.949 125.834 119.914 -0.049 0.000 2.490 77 V HA 0.030 4.150 4.120 -0.000 0.000 0.238 77 V C -0.211 175.941 176.094 0.096 0.000 1.056 77 V CA 0.750 63.055 62.300 0.007 0.000 1.075 77 V CB -0.149 31.667 31.823 -0.011 0.000 0.746 77 V HN 0.790 nan 8.190 nan 0.000 0.479 78 Y N -2.031 118.275 120.300 0.010 0.000 2.670 78 Y HA 0.797 5.347 4.550 0.000 0.000 0.334 78 Y C -1.269 174.631 175.900 -0.001 0.000 1.185 78 Y CA -2.209 55.891 58.100 -0.001 0.000 1.053 78 Y CB 1.131 39.590 38.460 -0.002 0.000 1.298 78 Y HN -0.030 nan 8.280 nan 0.000 0.459 79 I N 2.729 123.465 120.570 0.277 0.000 2.533 79 I HA 0.669 4.839 4.170 -0.000 0.000 0.290 79 I C -0.716 175.522 176.117 0.202 0.000 1.056 79 I CA -0.668 60.726 61.300 0.157 0.000 1.057 79 I CB 2.331 40.347 38.000 0.027 0.000 1.240 79 I HN 0.871 nan 8.210 nan 0.000 0.423 80 S N 5.267 121.080 115.700 0.188 0.000 2.697 80 S HA 0.618 5.088 4.470 -0.000 0.000 0.289 80 S C -0.684 173.960 174.600 0.074 0.000 1.149 80 S CA -1.119 57.152 58.200 0.119 0.000 0.850 80 S CB 2.276 65.556 63.200 0.133 0.000 1.151 80 S HN 0.424 nan 8.310 nan 0.000 0.491 81 R N 0.702 121.228 120.500 0.044 0.000 2.389 81 R HA 0.476 4.816 4.340 -0.000 0.000 0.295 81 R C 0.905 177.228 176.300 0.038 0.000 1.075 81 R CA 0.336 56.456 56.100 0.033 0.000 1.005 81 R CB 0.649 30.960 30.300 0.019 0.000 0.987 81 R HN 0.933 nan 8.270 nan 0.000 0.452 82 G N 2.028 110.850 108.800 0.036 0.000 2.508 82 G HA2 0.089 4.049 3.960 -0.000 0.000 0.278 82 G HA3 0.089 4.049 3.960 -0.000 0.000 0.278 82 G C -0.390 174.525 174.900 0.026 0.000 1.389 82 G CA -0.244 44.877 45.100 0.035 0.000 1.050 82 G HN 0.278 nan 8.290 nan 0.000 0.522 83 K N -0.473 119.940 120.400 0.022 0.000 2.098 83 K HA 0.403 4.723 4.320 -0.000 0.000 0.258 83 K C 0.511 177.120 176.600 0.016 0.000 0.973 83 K CA -0.417 55.880 56.287 0.017 0.000 0.898 83 K CB 1.155 33.663 32.500 0.015 0.000 1.057 83 K HN 0.320 nan 8.250 nan 0.000 0.447 84 L N 0.000 121.231 121.223 0.014 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.848 54.840 0.013 0.000 0.813 84 L CB 0.000 42.066 42.059 0.011 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502